REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2w67_1_B DATA FIRST_RESID 5 DATA SEQUENCE LQPPPQQLIV QNKTIDLPAV YQLNGGEEAN PHAVKVLKEL LXXXXXXXXG DATA SEQUENCE MLISIGEKGD KSVRKYSRQI PDHKEGYYLS VNEKEIVLAG NDERGTYYAL DATA SEQUENCE QTFAQLLKDG KLPEVEIKDY PSVRYRGVVE GFYGTPWSHQ ARLSQLKFYG DATA SEQUENCE KNKMNTYIYG PKDDPYHSAP NWRLPYPDKE AAQLQELVAV ANENEVDFVW DATA SEQUENCE AIHPGQDIKW NKEDRDLLLA KFEKMYQLGV RSFAVFFDDI SGEGTNPQKQ DATA SEQUENCE AELLNYIDEK FAQVKPDINQ LVMCPTEYNK SWSNPNGNYL TTLGDKLNPS DATA SEQUENCE IQIMWTGDRV ISDITRDGIS WINERIKRPA YIWWNFPVSD YVRDHLLLGP DATA SEQUENCE VYGNDTTIAK EMSGFVTNPM EHAESSKIAI YSVASYAWNP AKYDTWQTWK DATA SEQUENCE DAIRTILPSA AEELECFAMH NSDLGPNGHG YRREESMDIQ PAAERFLKAF DATA SEQUENCE KEGKNYDKAD FETLQYTFER MKESADILLM NTENKPLIVE ITPWVHQFKL DATA SEQUENCE TAEMGEEVLK MVEGRNESYF LRKYNHVKAL QQQMFYIDQT SNQNPYQPGV DATA SEQUENCE KTATRVIKPL IDRTFATVVK FFNQKFNAHL DATT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.823 176.870 -0.078 0.000 1.165 5 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 5 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 6 Q N 3.435 123.148 119.800 -0.145 0.000 2.268 6 Q HA 0.463 4.803 4.340 -0.000 0.000 0.266 6 Q C -2.628 173.125 176.000 -0.411 0.000 1.006 6 Q CA -1.652 54.016 55.803 -0.225 0.000 0.824 6 Q CB 3.475 32.102 28.738 -0.185 0.000 1.306 6 Q HN 0.218 nan 8.270 nan 0.000 0.424 7 P HA 0.169 nan 4.420 nan 0.000 0.272 7 P C -2.487 174.685 177.300 -0.213 0.000 1.230 7 P CA -1.187 61.733 63.100 -0.301 0.000 0.788 7 P CB -0.167 31.348 31.700 -0.309 0.000 0.949 8 P HA 0.175 nan 4.420 nan 0.000 0.276 8 P C -2.478 174.846 177.300 0.040 0.000 1.230 8 P CA -1.716 61.375 63.100 -0.015 0.000 0.776 8 P CB -0.600 31.109 31.700 0.016 0.000 0.888 9 P HA -0.019 nan 4.420 nan 0.000 0.268 9 P C 1.132 178.417 177.300 -0.025 0.000 1.208 9 P CA 0.182 63.312 63.100 0.050 0.000 0.777 9 P CB 0.606 32.314 31.700 0.013 0.000 0.875 10 Q N 0.518 120.229 119.800 -0.149 0.000 2.124 10 Q HA -0.155 4.184 4.340 -0.000 0.000 0.202 10 Q C 0.932 176.848 176.000 -0.139 0.000 0.977 10 Q CA 1.664 57.300 55.803 -0.279 0.000 0.850 10 Q CB 0.070 28.412 28.738 -0.661 0.000 0.901 10 Q HN 0.623 nan 8.270 nan 0.000 0.429 11 Q N -0.462 119.282 119.800 -0.093 0.000 2.315 11 Q HA 0.545 4.885 4.340 -0.000 0.000 0.273 11 Q C -2.073 173.918 176.000 -0.015 0.000 1.053 11 Q CA -0.537 55.247 55.803 -0.032 0.000 0.817 11 Q CB 1.667 30.407 28.738 0.003 0.000 1.326 11 Q HN 0.089 nan 8.270 nan 0.000 0.423 12 L N 4.287 125.509 121.223 -0.002 0.000 2.482 12 L HA 0.647 4.987 4.340 -0.000 0.000 0.263 12 L C -2.076 174.801 176.870 0.011 0.000 0.957 12 L CA -0.303 54.539 54.840 0.003 0.000 0.836 12 L CB 2.263 44.320 42.059 -0.003 0.000 1.324 12 L HN 0.769 nan 8.230 nan 0.000 0.406 13 I N 5.109 125.688 120.570 0.015 0.000 2.466 13 I HA 0.579 4.749 4.170 -0.000 0.000 0.289 13 I C -0.629 175.495 176.117 0.012 0.000 1.026 13 I CA -0.889 60.422 61.300 0.019 0.000 1.078 13 I CB 2.009 40.029 38.000 0.033 0.000 1.249 13 I HN 0.286 nan 8.210 nan 0.000 0.429 14 V N 5.224 125.143 119.914 0.008 0.000 2.966 14 V HA 0.359 4.479 4.120 -0.000 0.000 0.317 14 V C 0.183 176.281 176.094 0.007 0.000 1.070 14 V CA -0.300 62.002 62.300 0.003 0.000 1.008 14 V CB 1.951 33.773 31.823 -0.002 0.000 1.070 14 V HN 0.734 nan 8.190 nan 0.000 0.457 15 Q N 0.311 120.113 119.800 0.005 0.000 2.210 15 Q HA 0.254 4.594 4.340 -0.000 0.000 0.252 15 Q C 0.743 176.746 176.000 0.005 0.000 0.811 15 Q CA 0.473 56.282 55.803 0.008 0.000 0.953 15 Q CB 0.329 29.075 28.738 0.012 0.000 1.136 15 Q HN 0.812 nan 8.270 nan 0.000 0.491 16 N N -0.848 117.852 118.700 0.001 0.000 2.972 16 N HA -0.174 4.566 4.740 -0.000 0.000 0.225 16 N C -0.842 174.668 175.510 -0.000 0.000 0.883 16 N CA 1.290 54.339 53.050 -0.001 0.000 1.010 16 N CB -0.849 37.639 38.487 0.002 0.000 1.052 16 N HN 0.222 nan 8.380 nan 0.000 0.598 17 K N 0.854 121.255 120.400 0.002 0.000 2.118 17 K HA 0.506 4.826 4.320 -0.000 0.000 0.267 17 K C 0.592 177.191 176.600 -0.002 0.000 0.991 17 K CA -0.096 56.193 56.287 0.003 0.000 0.916 17 K CB 1.254 33.759 32.500 0.008 0.000 1.041 17 K HN 0.239 nan 8.250 nan 0.000 0.455 18 T N -0.458 114.094 114.554 -0.003 0.000 2.887 18 T HA 0.686 5.036 4.350 -0.000 0.000 0.288 18 T C -0.360 174.338 174.700 -0.003 0.000 1.021 18 T CA -0.996 61.098 62.100 -0.009 0.000 1.000 18 T CB 0.638 69.496 68.868 -0.016 0.000 1.034 18 T HN 0.558 nan 8.240 nan 0.000 0.467 19 I N -0.890 119.678 120.570 -0.003 0.000 2.740 19 I HA 0.759 4.929 4.170 -0.000 0.000 0.303 19 I C -1.126 174.992 176.117 0.001 0.000 1.044 19 I CA -0.979 60.325 61.300 0.006 0.000 1.064 19 I CB 1.867 39.877 38.000 0.017 0.000 1.249 19 I HN 0.370 nan 8.210 nan 0.000 0.433 20 D N 3.691 124.096 120.400 0.009 0.000 2.341 20 D HA 0.285 4.925 4.640 -0.000 0.000 0.245 20 D C -0.392 175.919 176.300 0.018 0.000 1.106 20 D CA -0.062 53.942 54.000 0.008 0.000 0.905 20 D CB 1.486 42.296 40.800 0.015 0.000 1.202 20 D HN 0.531 nan 8.370 nan 0.000 0.426 21 L N 4.686 125.915 121.223 0.009 0.000 2.584 21 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 21 L C -1.935 174.966 176.870 0.052 0.000 1.195 21 L CA -0.827 54.031 54.840 0.030 0.000 0.920 21 L CB -0.099 41.966 42.059 0.011 0.000 1.173 21 L HN 0.229 nan 8.230 nan 0.000 0.489 22 P HA -0.014 nan 4.420 nan 0.000 0.262 22 P C 0.211 177.586 177.300 0.125 0.000 1.199 22 P CA 0.203 63.362 63.100 0.100 0.000 0.763 22 P CB 0.875 32.654 31.700 0.132 0.000 0.790 23 A N 4.545 127.419 122.820 0.089 0.000 1.908 23 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 23 A C 1.004 178.641 177.584 0.088 0.000 1.181 23 A CA 1.460 53.543 52.037 0.077 0.000 0.627 23 A CB -0.414 18.614 19.000 0.046 0.000 0.818 23 A HN 0.466 nan 8.150 nan 0.000 0.445 24 V N -0.069 119.894 119.914 0.082 0.000 2.525 24 V HA 0.505 4.625 4.120 -0.000 0.000 0.299 24 V C -0.821 175.326 176.094 0.088 0.000 1.034 24 V CA -0.687 61.633 62.300 0.034 0.000 0.863 24 V CB 1.189 33.009 31.823 -0.005 0.000 0.999 24 V HN 0.505 nan 8.190 nan 0.000 0.423 25 Y N 2.155 122.465 120.300 0.016 0.000 2.602 25 Y HA 0.815 5.365 4.550 -0.001 0.000 0.342 25 Y C -0.545 175.363 175.900 0.012 0.000 1.029 25 Y CA -1.104 57.006 58.100 0.016 0.000 1.080 25 Y CB 1.894 40.364 38.460 0.017 0.000 1.284 25 Y HN 0.524 nan 8.280 nan 0.000 0.485 26 Q N 3.362 123.317 119.800 0.258 0.000 2.309 26 Q HA 0.389 4.729 4.340 -0.000 0.000 0.270 26 Q C -2.015 174.119 176.000 0.223 0.000 1.023 26 Q CA -0.742 55.160 55.803 0.164 0.000 0.758 26 Q CB 1.827 30.610 28.738 0.075 0.000 1.247 26 Q HN 0.966 nan 8.270 nan 0.000 0.455 27 L N 4.408 125.778 121.223 0.246 0.000 2.260 27 L HA 0.394 4.734 4.340 -0.000 0.000 0.289 27 L C -0.866 176.059 176.870 0.091 0.000 1.057 27 L CA -0.190 54.751 54.840 0.169 0.000 0.811 27 L CB 0.817 43.002 42.059 0.210 0.000 1.184 27 L HN 0.635 nan 8.230 nan 0.000 0.429 28 N N 2.880 121.619 118.700 0.064 0.000 2.446 28 N HA 0.556 5.295 4.740 -0.000 0.000 0.265 28 N C 0.354 175.888 175.510 0.041 0.000 0.975 28 N CA 0.581 53.664 53.050 0.055 0.000 0.928 28 N CB 1.544 40.070 38.487 0.066 0.000 1.160 28 N HN 0.754 nan 8.380 nan 0.000 0.495 29 G N 1.753 110.574 108.800 0.035 0.000 2.211 29 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.201 29 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.201 29 G C 1.046 175.955 174.900 0.015 0.000 0.997 29 G CA 0.195 45.311 45.100 0.026 0.000 0.652 29 G HN 0.853 nan 8.290 nan 0.000 0.500 30 G N 0.309 109.119 108.800 0.018 0.000 2.507 30 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.221 30 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.221 30 G C 1.165 176.070 174.900 0.008 0.000 1.119 30 G CA 1.618 46.726 45.100 0.013 0.000 0.751 30 G HN 0.580 nan 8.290 nan 0.000 0.574 31 E N -0.404 119.802 120.200 0.009 0.000 2.481 31 E HA 0.099 4.449 4.350 -0.000 0.000 0.198 31 E C 1.984 178.583 176.600 -0.002 0.000 1.027 31 E CA 0.314 56.716 56.400 0.003 0.000 0.900 31 E CB 0.283 29.987 29.700 0.006 0.000 0.993 31 E HN 0.821 nan 8.360 nan 0.000 0.482 32 E N -0.410 119.790 120.200 0.001 0.000 2.514 32 E HA 0.246 4.596 4.350 -0.000 0.000 0.215 32 E C 0.533 177.130 176.600 -0.005 0.000 0.946 32 E CA -0.155 56.245 56.400 -0.001 0.000 1.038 32 E CB 0.530 30.235 29.700 0.008 0.000 1.069 32 E HN 0.025 nan 8.360 nan 0.000 0.503 33 A N 1.800 124.616 122.820 -0.006 0.000 2.272 33 A HA 0.198 4.518 4.320 -0.000 0.000 0.275 33 A C 0.187 177.753 177.584 -0.031 0.000 1.096 33 A CA -0.494 51.538 52.037 -0.009 0.000 0.822 33 A CB 0.258 19.254 19.000 -0.006 0.000 1.088 33 A HN 0.220 nan 8.150 nan 0.000 0.495 34 N N 0.851 119.531 118.700 -0.032 0.000 2.332 34 N HA -0.006 4.734 4.740 -0.000 0.000 0.274 34 N C -1.763 173.696 175.510 -0.084 0.000 1.351 34 N CA -1.175 51.829 53.050 -0.076 0.000 0.875 34 N CB 0.537 39.006 38.487 -0.029 0.000 1.140 34 N HN 0.156 nan 8.380 nan 0.000 0.489 35 P HA -0.159 nan 4.420 nan 0.000 0.217 35 P C 0.467 177.762 177.300 -0.009 0.000 1.148 35 P CA 1.593 64.629 63.100 -0.106 0.000 0.834 35 P CB 0.022 31.624 31.700 -0.164 0.000 0.783 36 H N -1.252 117.830 119.070 0.019 0.000 2.389 36 H HA 0.030 4.586 4.556 -0.000 0.000 0.299 36 H C 1.984 177.440 175.328 0.212 0.000 1.081 36 H CA 0.792 56.874 56.048 0.056 0.000 1.345 36 H CB -0.307 29.387 29.762 -0.113 0.000 1.393 36 H HN 0.099 nan 8.280 nan 0.000 0.520 37 A N 0.732 123.730 122.820 0.298 0.000 1.968 37 A HA -0.068 4.251 4.320 -0.000 0.000 0.217 37 A C 2.448 180.071 177.584 0.065 0.000 1.169 37 A CA 1.030 53.187 52.037 0.199 0.000 0.638 37 A CB -0.464 18.602 19.000 0.111 0.000 0.812 37 A HN 0.213 nan 8.150 nan 0.000 0.446 38 V N 0.144 120.086 119.914 0.047 0.000 2.548 38 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 38 V C 2.419 178.527 176.094 0.024 0.000 1.055 38 V CA 2.178 64.483 62.300 0.009 0.000 1.065 38 V CB -0.608 31.217 31.823 0.004 0.000 0.681 38 V HN 0.687 nan 8.190 nan 0.000 0.462 39 K N 0.409 120.847 120.400 0.064 0.000 2.001 39 K HA -0.125 4.194 4.320 -0.000 0.000 0.208 39 K C 2.119 178.752 176.600 0.056 0.000 1.048 39 K CA 1.524 57.851 56.287 0.068 0.000 0.932 39 K CB -0.271 32.289 32.500 0.101 0.000 0.715 39 K HN 0.238 nan 8.250 nan 0.000 0.437 40 V N 1.897 121.856 119.914 0.075 0.000 2.317 40 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 40 V C 2.353 178.449 176.094 0.003 0.000 1.065 40 V CA 1.967 64.288 62.300 0.034 0.000 1.049 40 V CB -0.552 31.270 31.823 -0.002 0.000 0.651 40 V HN 0.420 nan 8.190 nan 0.000 0.450 41 L N -0.152 121.055 121.223 -0.026 0.000 2.056 41 L HA -0.138 4.201 4.340 -0.000 0.000 0.207 41 L C 2.383 179.218 176.870 -0.058 0.000 1.078 41 L CA 1.989 56.784 54.840 -0.075 0.000 0.749 41 L CB -0.644 41.326 42.059 -0.149 0.000 0.901 41 L HN 0.177 nan 8.230 nan 0.000 0.433 42 K N -0.396 119.987 120.400 -0.029 0.000 2.097 42 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 42 K C 1.975 178.582 176.600 0.012 0.000 1.049 42 K CA 1.790 58.075 56.287 -0.005 0.000 0.933 42 K CB -0.133 32.383 32.500 0.026 0.000 0.717 42 K HN 0.456 nan 8.250 nan 0.000 0.442 43 E N 0.639 120.849 120.200 0.016 0.000 2.153 43 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 43 E C 1.660 178.270 176.600 0.017 0.000 0.988 43 E CA 0.847 57.259 56.400 0.020 0.000 0.811 43 E CB -0.019 29.694 29.700 0.021 0.000 0.746 43 E HN 0.242 nan 8.360 nan 0.000 0.466 44 L N 0.902 122.135 121.223 0.017 0.000 2.552 44 L HA 0.106 4.446 4.340 -0.000 0.000 0.227 44 L C 0.966 177.847 176.870 0.019 0.000 1.146 44 L CA 0.138 54.995 54.840 0.028 0.000 0.858 44 L CB -0.177 41.932 42.059 0.084 0.000 0.969 44 L HN 0.170 nan 8.230 nan 0.000 0.451 55 M N 0.480 120.127 119.600 0.078 0.000 2.234 55 M HA 0.397 4.877 4.480 -0.000 0.000 0.326 55 M C -0.583 175.782 176.300 0.108 0.000 1.077 55 M CA -0.035 55.318 55.300 0.089 0.000 1.052 55 M CB 0.419 33.073 32.600 0.090 0.000 1.607 55 M HN 0.516 nan 8.290 nan 0.000 0.445 56 L N 6.348 127.624 121.223 0.087 0.000 2.290 56 L HA 0.551 4.891 4.340 -0.000 0.000 0.284 56 L C -1.113 175.795 176.870 0.062 0.000 1.078 56 L CA 0.108 54.999 54.840 0.086 0.000 0.815 56 L CB 0.689 42.799 42.059 0.085 0.000 1.162 56 L HN 0.716 nan 8.230 nan 0.000 0.435 57 I N 3.939 124.539 120.570 0.049 0.000 2.418 57 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 57 I C -0.383 175.724 176.117 -0.017 0.000 1.008 57 I CA -0.314 60.971 61.300 -0.026 0.000 1.104 57 I CB 1.684 39.620 38.000 -0.108 0.000 1.264 57 I HN 0.483 nan 8.210 nan 0.000 0.438 58 S N 7.139 122.821 115.700 -0.030 0.000 2.437 58 S HA 0.655 5.125 4.470 -0.000 0.000 0.305 58 S C -0.513 174.066 174.600 -0.036 0.000 1.109 58 S CA -0.504 57.703 58.200 0.013 0.000 1.099 58 S CB 1.575 64.841 63.200 0.109 0.000 1.004 58 S HN 0.525 nan 8.310 nan 0.000 0.475 59 I N 2.694 123.255 120.570 -0.015 0.000 2.534 59 I HA 0.759 4.929 4.170 -0.000 0.000 0.288 59 I C -0.201 175.920 176.117 0.007 0.000 1.077 59 I CA 0.164 61.443 61.300 -0.035 0.000 1.051 59 I CB 1.282 39.236 38.000 -0.077 0.000 1.234 59 I HN 0.817 nan 8.210 nan 0.000 0.425 60 G N 5.147 113.962 108.800 0.024 0.000 2.328 60 G HA2 0.349 4.308 3.960 -0.000 0.000 0.295 60 G HA3 0.349 4.308 3.960 -0.000 0.000 0.295 60 G C -2.020 172.916 174.900 0.060 0.000 1.413 60 G CA -0.744 44.380 45.100 0.040 0.000 0.817 60 G HN 0.484 nan 8.290 nan 0.000 0.546 61 E N 0.452 120.685 120.200 0.055 0.000 2.248 61 E HA 0.476 4.826 4.350 -0.000 0.000 0.272 61 E C 0.212 176.854 176.600 0.070 0.000 1.008 61 E CA -0.791 55.649 56.400 0.066 0.000 0.856 61 E CB 1.318 31.046 29.700 0.047 0.000 1.120 61 E HN 0.542 nan 8.360 nan 0.000 0.397 62 K N 0.860 121.306 120.400 0.078 0.000 2.477 62 K HA 0.002 4.321 4.320 -0.000 0.000 0.275 62 K C 0.737 177.364 176.600 0.044 0.000 1.054 62 K CA 1.377 57.703 56.287 0.065 0.000 1.135 62 K CB -0.356 32.178 32.500 0.057 0.000 0.854 62 K HN 0.742 nan 8.250 nan 0.000 0.484 63 G N 3.416 112.239 108.800 0.038 0.000 2.313 63 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 63 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 63 G C -0.351 174.565 174.900 0.026 0.000 1.023 63 G CA -0.054 45.062 45.100 0.025 0.000 0.626 63 G HN 0.686 nan 8.290 nan 0.000 0.503 64 D N 1.005 121.426 120.400 0.035 0.000 2.423 64 D HA 0.363 5.003 4.640 -0.000 0.000 0.238 64 D C 1.520 177.843 176.300 0.038 0.000 1.142 64 D CA 0.144 54.164 54.000 0.034 0.000 0.884 64 D CB 0.820 41.644 40.800 0.040 0.000 1.199 64 D HN 0.385 nan 8.370 nan 0.000 0.438 65 K N 0.465 120.883 120.400 0.031 0.000 2.057 65 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 65 K C 2.042 178.669 176.600 0.045 0.000 1.049 65 K CA 1.382 57.686 56.287 0.029 0.000 0.931 65 K CB -0.073 32.440 32.500 0.021 0.000 0.714 65 K HN 0.434 nan 8.250 nan 0.000 0.440 66 S N 0.737 116.471 115.700 0.058 0.000 2.402 66 S HA -0.136 4.333 4.470 -0.000 0.000 0.233 66 S C 1.871 176.558 174.600 0.146 0.000 1.030 66 S CA 1.497 59.748 58.200 0.085 0.000 1.003 66 S CB -0.596 62.648 63.200 0.072 0.000 0.813 66 S HN 0.228 nan 8.310 nan 0.000 0.477 67 V N -2.480 117.525 119.914 0.151 0.000 3.276 67 V HA 0.447 4.567 4.120 -0.000 0.000 0.319 67 V C 1.753 177.949 176.094 0.170 0.000 1.427 67 V CA -0.439 62.022 62.300 0.268 0.000 1.102 67 V CB -0.625 31.343 31.823 0.241 0.000 1.020 67 V HN 0.186 nan 8.190 nan 0.000 0.456 68 R N 1.383 121.918 120.500 0.058 0.000 2.133 68 R HA -0.198 4.142 4.340 -0.000 0.000 0.247 68 R C 2.277 178.528 176.300 -0.082 0.000 1.151 68 R CA 2.237 58.334 56.100 -0.004 0.000 0.971 68 R CB -0.314 29.975 30.300 -0.019 0.000 0.866 68 R HN 0.618 nan 8.270 nan 0.000 0.447 69 K N -0.162 120.109 120.400 -0.214 0.000 2.283 69 K HA -0.150 4.170 4.320 -0.000 0.000 0.202 69 K C 0.597 176.875 176.600 -0.536 0.000 1.048 69 K CA 1.244 57.265 56.287 -0.443 0.000 0.948 69 K CB 0.190 32.282 32.500 -0.679 0.000 0.742 69 K HN 0.260 nan 8.250 nan 0.000 0.458 70 Y N -0.069 120.211 120.300 -0.033 0.000 2.467 70 Y HA 0.085 4.635 4.550 -0.000 0.000 0.250 70 Y C 2.120 177.949 175.900 -0.118 0.000 1.155 70 Y CA 0.188 58.224 58.100 -0.106 0.000 1.249 70 Y CB 0.285 38.701 38.460 -0.072 0.000 1.146 70 Y HN 0.114 nan 8.280 nan 0.000 0.524 71 S N 0.483 116.204 115.700 0.035 0.000 2.423 71 S HA -0.320 4.150 4.470 -0.000 0.000 0.238 71 S C 1.952 176.544 174.600 -0.014 0.000 1.028 71 S CA 1.580 59.793 58.200 0.021 0.000 1.000 71 S CB -0.273 62.930 63.200 0.005 0.000 0.797 71 S HN 0.490 nan 8.310 nan 0.000 0.487 72 R N 0.630 121.102 120.500 -0.047 0.000 2.115 72 R HA 0.116 4.456 4.340 -0.000 0.000 0.226 72 R C 2.733 178.982 176.300 -0.085 0.000 1.100 72 R CA 1.274 57.340 56.100 -0.058 0.000 0.980 72 R CB -0.147 30.117 30.300 -0.060 0.000 0.875 72 R HN 0.523 nan 8.270 nan 0.000 0.445 73 Q N 0.222 119.918 119.800 -0.173 0.000 2.230 73 Q HA -0.022 4.317 4.340 -0.000 0.000 0.202 73 Q C 0.422 176.336 176.000 -0.144 0.000 0.963 73 Q CA 0.713 56.315 55.803 -0.335 0.000 0.866 73 Q CB 0.135 28.253 28.738 -1.034 0.000 0.931 73 Q HN 0.369 nan 8.270 nan 0.000 0.452 74 I N 3.670 124.223 120.570 -0.029 0.000 2.505 74 I HA 0.052 4.221 4.170 -0.000 0.000 0.287 74 I C -2.095 174.076 176.117 0.090 0.000 1.104 74 I CA -1.802 59.560 61.300 0.105 0.000 1.387 74 I CB 0.406 38.479 38.000 0.121 0.000 1.404 74 I HN -0.172 nan 8.210 nan 0.000 0.528 75 P HA -0.025 nan 4.420 nan 0.000 0.266 75 P C -0.665 176.682 177.300 0.078 0.000 1.195 75 P CA -0.072 63.103 63.100 0.124 0.000 0.768 75 P CB 0.454 32.266 31.700 0.187 0.000 0.838 76 D N 2.704 123.088 120.400 -0.027 0.000 2.563 76 D HA 0.109 4.748 4.640 -0.000 0.000 0.222 76 D C -0.670 175.387 176.300 -0.405 0.000 1.145 76 D CA 0.131 54.040 54.000 -0.152 0.000 1.001 76 D CB -0.552 40.141 40.800 -0.178 0.000 1.049 76 D HN 0.297 nan 8.370 nan 0.000 0.515 77 H N 1.510 120.481 119.070 -0.164 0.000 2.954 77 H HA 0.209 4.765 4.556 -0.000 0.000 0.361 77 H C -0.094 175.196 175.328 -0.063 0.000 1.122 77 H CA -0.852 55.081 56.048 -0.193 0.000 1.217 77 H CB 1.464 30.990 29.762 -0.393 0.000 1.776 77 H HN 0.095 nan 8.280 nan 0.000 0.533 78 K N 1.826 122.256 120.400 0.049 0.000 2.524 78 K HA -0.075 4.245 4.320 -0.000 0.000 0.279 78 K C 0.343 177.028 176.600 0.143 0.000 0.993 78 K CA 0.742 57.073 56.287 0.073 0.000 1.030 78 K CB 0.571 33.093 32.500 0.035 0.000 0.891 78 K HN 0.768 nan 8.250 nan 0.000 0.488 79 E N -1.126 119.187 120.200 0.189 0.000 3.927 79 E HA -0.164 4.185 4.350 -0.000 0.000 0.330 79 E C 0.545 177.436 176.600 0.486 0.000 0.751 79 E CA 0.634 57.229 56.400 0.324 0.000 1.254 79 E CB -1.488 28.464 29.700 0.421 0.000 1.643 79 E HN 0.872 nan 8.360 nan 0.000 0.430 80 G N 0.292 109.304 108.800 0.352 0.000 2.636 80 G HA2 0.405 4.365 3.960 -0.000 0.000 0.246 80 G HA3 0.405 4.365 3.960 -0.000 0.000 0.246 80 G C -0.292 174.863 174.900 0.426 0.000 1.216 80 G CA 0.440 45.755 45.100 0.358 0.000 0.854 80 G HN 0.275 nan 8.290 nan 0.000 0.572 81 Y N -1.948 118.537 120.300 0.309 0.000 2.677 81 Y HA 0.612 5.161 4.550 -0.000 0.000 0.334 81 Y C -1.793 174.270 175.900 0.273 0.000 1.196 81 Y CA -2.100 56.151 58.100 0.251 0.000 1.059 81 Y CB 1.239 39.826 38.460 0.213 0.000 1.315 81 Y HN 0.694 nan 8.280 nan 0.000 0.455 82 Y N 3.399 123.843 120.300 0.239 0.000 2.409 82 Y HA 0.779 5.328 4.550 -0.000 0.000 0.343 82 Y C -1.884 174.145 175.900 0.215 0.000 0.973 82 Y CA -1.696 56.483 58.100 0.131 0.000 1.064 82 Y CB 1.805 40.314 38.460 0.082 0.000 1.207 82 Y HN 1.004 nan 8.280 nan 0.000 0.452 83 L N 5.396 126.347 121.223 -0.453 0.000 2.401 83 L HA 0.794 5.134 4.340 -0.000 0.000 0.266 83 L C -1.422 175.047 176.870 -0.669 0.000 0.991 83 L CA -0.375 54.244 54.840 -0.369 0.000 0.818 83 L CB 1.994 44.079 42.059 0.044 0.000 1.321 83 L HN 0.707 nan 8.230 nan 0.000 0.413 84 S N 3.305 118.717 115.700 -0.480 0.000 2.572 84 S HA 0.751 5.221 4.470 -0.000 0.000 0.274 84 S C -1.712 172.820 174.600 -0.114 0.000 1.150 84 S CA -0.460 57.548 58.200 -0.319 0.000 0.944 84 S CB 1.798 64.805 63.200 -0.321 0.000 1.071 84 S HN 0.429 nan 8.310 nan 0.000 0.479 85 V N 5.495 125.387 119.914 -0.037 0.000 2.483 85 V HA 0.645 4.765 4.120 -0.000 0.000 0.297 85 V C -0.560 175.547 176.094 0.022 0.000 1.027 85 V CA -0.711 61.600 62.300 0.018 0.000 0.855 85 V CB 1.401 33.252 31.823 0.047 0.000 0.995 85 V HN 0.990 nan 8.190 nan 0.000 0.424 86 N N 2.480 121.201 118.700 0.034 0.000 3.204 86 N HA 0.377 5.117 4.740 -0.000 0.000 0.285 86 N C 0.491 176.027 175.510 0.042 0.000 1.536 86 N CA -0.893 52.181 53.050 0.039 0.000 0.832 86 N CB 0.787 39.304 38.487 0.051 0.000 1.645 86 N HN 0.232 nan 8.380 nan 0.000 0.586 87 E N 0.110 120.334 120.200 0.041 0.000 2.160 87 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 87 E C 0.800 177.428 176.600 0.046 0.000 0.991 87 E CA 1.611 58.035 56.400 0.039 0.000 0.810 87 E CB -0.089 29.631 29.700 0.035 0.000 0.742 87 E HN 0.773 nan 8.360 nan 0.000 0.466 88 K N 0.831 121.262 120.400 0.052 0.000 2.276 88 K HA 0.087 4.406 4.320 -0.000 0.000 0.198 88 K C 1.092 177.731 176.600 0.065 0.000 1.052 88 K CA 0.338 56.660 56.287 0.058 0.000 0.984 88 K CB 0.389 32.926 32.500 0.061 0.000 0.836 88 K HN 0.113 nan 8.250 nan 0.000 0.490 89 E N 0.754 120.994 120.200 0.067 0.000 2.413 89 E HA 0.472 4.822 4.350 -0.000 0.000 0.277 89 E C -1.305 175.316 176.600 0.035 0.000 0.958 89 E CA -0.960 55.478 56.400 0.065 0.000 0.779 89 E CB 1.728 31.486 29.700 0.096 0.000 1.278 89 E HN 0.017 nan 8.360 nan 0.000 0.456 90 I N 1.753 122.326 120.570 0.005 0.000 2.465 90 I HA 0.385 4.555 4.170 -0.000 0.000 0.291 90 I C -0.952 175.090 176.117 -0.126 0.000 1.014 90 I CA -1.315 59.956 61.300 -0.048 0.000 1.093 90 I CB 2.084 40.056 38.000 -0.048 0.000 1.267 90 I HN 0.355 nan 8.210 nan 0.000 0.431 91 V N 7.540 127.336 119.914 -0.197 0.000 2.448 91 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 91 V C -0.273 175.671 176.094 -0.249 0.000 1.025 91 V CA -0.454 61.675 62.300 -0.285 0.000 0.859 91 V CB 1.984 33.517 31.823 -0.484 0.000 0.988 91 V HN 0.474 nan 8.190 nan 0.000 0.431 92 L N 4.959 126.067 121.223 -0.192 0.000 2.454 92 L HA 0.756 5.095 4.340 -0.000 0.000 0.258 92 L C -0.026 176.825 176.870 -0.032 0.000 1.025 92 L CA -0.247 54.503 54.840 -0.151 0.000 0.901 92 L CB 1.425 43.326 42.059 -0.264 0.000 1.210 92 L HN 0.710 nan 8.230 nan 0.000 0.457 93 A N 1.856 124.725 122.820 0.081 0.000 2.310 93 A HA 0.793 5.113 4.320 -0.000 0.000 0.304 93 A C 0.190 177.916 177.584 0.236 0.000 1.231 93 A CA -0.372 51.761 52.037 0.160 0.000 0.799 93 A CB 1.087 20.217 19.000 0.217 0.000 1.162 93 A HN 0.580 nan 8.150 nan 0.000 0.486 94 G N 0.740 109.650 108.800 0.184 0.000 2.448 94 G HA2 0.357 4.316 3.960 -0.000 0.000 0.285 94 G HA3 0.357 4.316 3.960 -0.000 0.000 0.285 94 G C 0.582 175.588 174.900 0.177 0.000 1.176 94 G CA -0.321 44.909 45.100 0.216 0.000 0.852 94 G HN 0.730 nan 8.290 nan 0.000 0.530 95 N N -0.216 118.597 118.700 0.188 0.000 2.270 95 N HA -0.021 4.718 4.740 -0.000 0.000 0.181 95 N C 0.271 175.838 175.510 0.095 0.000 1.016 95 N CA 1.560 54.688 53.050 0.130 0.000 0.870 95 N CB 0.187 38.751 38.487 0.128 0.000 0.979 95 N HN 0.726 nan 8.380 nan 0.000 0.431 96 D N -2.684 117.776 120.400 0.100 0.000 2.752 96 D HA 0.183 4.823 4.640 -0.000 0.000 0.313 96 D C 0.211 176.543 176.300 0.053 0.000 1.225 96 D CA -0.646 53.393 54.000 0.064 0.000 0.976 96 D CB 0.254 41.087 40.800 0.056 0.000 1.443 96 D HN -0.106 nan 8.370 nan 0.000 0.515 97 E N -0.729 119.485 120.200 0.022 0.000 2.110 97 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 97 E C 1.781 178.374 176.600 -0.012 0.000 0.988 97 E CA 0.745 57.147 56.400 0.003 0.000 0.804 97 E CB 0.065 29.749 29.700 -0.027 0.000 0.745 97 E HN 0.337 nan 8.360 nan 0.000 0.458 98 R N 0.366 120.833 120.500 -0.056 0.000 2.081 98 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 98 R C 2.405 178.537 176.300 -0.280 0.000 1.131 98 R CA 1.456 57.425 56.100 -0.219 0.000 0.960 98 R CB -0.414 29.746 30.300 -0.233 0.000 0.856 98 R HN 0.197 nan 8.270 nan 0.000 0.436 99 G N -0.789 108.000 108.800 -0.017 0.000 2.442 99 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 99 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 99 G C 1.281 176.280 174.900 0.165 0.000 1.141 99 G CA 1.373 46.599 45.100 0.211 0.000 0.763 99 G HN 0.354 nan 8.290 nan 0.000 0.554 100 T N -0.318 114.291 114.554 0.091 0.000 2.777 100 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 100 T C 1.970 176.677 174.700 0.012 0.000 1.040 100 T CA 1.197 63.327 62.100 0.051 0.000 1.141 100 T CB -0.327 68.569 68.868 0.046 0.000 0.868 100 T HN 0.337 nan 8.240 nan 0.000 0.444 101 Y N 0.975 121.223 120.300 -0.087 0.000 2.128 101 Y HA -0.239 4.310 4.550 -0.001 0.000 0.284 101 Y C 2.105 178.006 175.900 0.002 0.000 1.154 101 Y CA 1.191 59.257 58.100 -0.057 0.000 1.149 101 Y CB -0.504 37.916 38.460 -0.066 0.000 0.976 101 Y HN 0.188 nan 8.280 nan 0.000 0.505 102 Y N -0.360 119.902 120.300 -0.064 0.000 2.224 102 Y HA -0.167 4.382 4.550 -0.001 0.000 0.289 102 Y C 2.669 178.103 175.900 -0.776 0.000 1.146 102 Y CA 0.544 58.467 58.100 -0.296 0.000 1.182 102 Y CB -1.541 36.936 38.460 0.028 0.000 0.983 102 Y HN 0.256 nan 8.280 nan 0.000 0.524 103 A N -0.238 122.096 122.820 -0.810 0.000 1.933 103 A HA -0.143 4.176 4.320 -0.000 0.000 0.218 103 A C 2.272 179.571 177.584 -0.476 0.000 1.175 103 A CA 1.269 52.673 52.037 -1.055 0.000 0.628 103 A CB -0.835 17.853 19.000 -0.520 0.000 0.814 103 A HN 0.324 nan 8.150 nan 0.000 0.444 104 L N -0.510 120.504 121.223 -0.349 0.000 2.201 104 L HA -0.114 4.225 4.340 -0.000 0.000 0.212 104 L C 2.483 179.216 176.870 -0.229 0.000 1.105 104 L CA 1.484 56.176 54.840 -0.247 0.000 0.775 104 L CB -1.077 40.825 42.059 -0.262 0.000 0.913 104 L HN 0.456 nan 8.230 nan 0.000 0.440 105 Q N -1.262 118.326 119.800 -0.354 0.000 2.187 105 Q HA -0.060 4.280 4.340 -0.000 0.000 0.199 105 Q C 2.083 177.932 176.000 -0.253 0.000 0.957 105 Q CA 1.245 56.853 55.803 -0.325 0.000 0.857 105 Q CB -0.297 28.209 28.738 -0.386 0.000 0.929 105 Q HN 0.412 nan 8.270 nan 0.000 0.453 106 T N 0.914 115.309 114.554 -0.265 0.000 2.896 106 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 106 T C 1.439 176.084 174.700 -0.092 0.000 1.050 106 T CA 0.533 62.525 62.100 -0.181 0.000 1.140 106 T CB -0.286 68.506 68.868 -0.127 0.000 0.877 106 T HN 0.204 nan 8.240 nan 0.000 0.457 107 F N 2.424 122.244 119.950 -0.216 0.000 2.134 107 F HA -0.011 4.516 4.527 -0.001 0.000 0.299 107 F C 2.390 178.104 175.800 -0.144 0.000 1.097 107 F CA 1.035 58.935 58.000 -0.166 0.000 1.264 107 F CB -0.512 38.382 39.000 -0.177 0.000 1.001 107 F HN 0.138 nan 8.300 nan 0.000 0.479 108 A N -0.260 122.508 122.820 -0.087 0.000 2.070 108 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 108 A C 2.023 179.490 177.584 -0.194 0.000 1.159 108 A CA 1.656 53.601 52.037 -0.154 0.000 0.656 108 A CB -0.674 18.278 19.000 -0.080 0.000 0.800 108 A HN 0.649 nan 8.150 nan 0.000 0.453 109 Q N -0.614 119.077 119.800 -0.181 0.000 2.331 109 Q HA 0.169 4.509 4.340 -0.000 0.000 0.203 109 Q C 1.716 177.614 176.000 -0.170 0.000 0.944 109 Q CA 0.565 56.277 55.803 -0.151 0.000 0.892 109 Q CB -0.132 28.529 28.738 -0.128 0.000 0.983 109 Q HN 0.642 nan 8.270 nan 0.000 0.482 110 L N 0.313 121.394 121.223 -0.235 0.000 2.179 110 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 110 L C 0.869 177.583 176.870 -0.259 0.000 1.096 110 L CA 0.011 54.711 54.840 -0.232 0.000 0.779 110 L CB -0.035 41.864 42.059 -0.267 0.000 0.922 110 L HN 0.225 nan 8.230 nan 0.000 0.443 111 L N 2.041 123.053 121.223 -0.351 0.000 2.505 111 L HA 0.112 4.452 4.340 -0.000 0.000 0.279 111 L C -0.115 176.645 176.870 -0.182 0.000 1.211 111 L CA 0.523 55.177 54.840 -0.309 0.000 1.059 111 L CB -0.587 41.243 42.059 -0.382 0.000 1.340 111 L HN -0.107 nan 8.230 nan 0.000 0.447 112 K N 3.716 124.034 120.400 -0.137 0.000 2.235 112 K HA 0.242 4.562 4.320 -0.000 0.000 0.266 112 K C -0.106 176.451 176.600 -0.073 0.000 0.980 112 K CA -0.407 55.825 56.287 -0.092 0.000 0.849 112 K CB 1.185 33.640 32.500 -0.075 0.000 1.098 112 K HN 0.472 nan 8.250 nan 0.000 0.445 113 D N 1.959 122.324 120.400 -0.058 0.000 2.723 113 D HA -0.177 4.462 4.640 -0.000 0.000 0.236 113 D C 0.647 176.922 176.300 -0.041 0.000 1.138 113 D CA 1.550 55.524 54.000 -0.043 0.000 0.676 113 D CB -0.704 40.075 40.800 -0.035 0.000 1.069 113 D HN 1.021 nan 8.370 nan 0.000 0.430 114 G N -0.396 108.374 108.800 -0.049 0.000 2.155 114 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.257 114 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.257 114 G C 0.360 175.232 174.900 -0.046 0.000 0.983 114 G CA 1.152 46.227 45.100 -0.041 0.000 0.676 114 G HN 0.502 nan 8.290 nan 0.000 0.528 115 K N -1.035 119.326 120.400 -0.064 0.000 2.352 115 K HA 0.885 5.205 4.320 -0.000 0.000 0.240 115 K C -0.385 176.153 176.600 -0.102 0.000 1.017 115 K CA -0.911 55.338 56.287 -0.063 0.000 0.851 115 K CB 1.923 34.395 32.500 -0.046 0.000 1.261 115 K HN 0.091 nan 8.250 nan 0.000 0.451 116 L N 2.011 123.181 121.223 -0.088 0.000 2.445 116 L HA 0.486 4.826 4.340 -0.000 0.000 0.262 116 L C -2.519 174.310 176.870 -0.069 0.000 0.974 116 L CA -2.023 52.749 54.840 -0.114 0.000 0.822 116 L CB 2.784 44.773 42.059 -0.115 0.000 1.339 116 L HN 0.478 nan 8.230 nan 0.000 0.409 117 P HA 0.162 nan 4.420 nan 0.000 0.282 117 P C -1.172 176.112 177.300 -0.026 0.000 1.259 117 P CA -0.540 62.534 63.100 -0.043 0.000 0.826 117 P CB 1.152 32.823 31.700 -0.048 0.000 1.064 118 E N 0.774 120.967 120.200 -0.012 0.000 2.129 118 E HA 0.338 4.687 4.350 -0.000 0.000 0.283 118 E C -0.357 176.242 176.600 -0.003 0.000 1.080 118 E CA -0.342 56.058 56.400 -0.000 0.000 0.867 118 E CB 0.004 29.708 29.700 0.008 0.000 1.056 118 E HN 0.297 nan 8.360 nan 0.000 0.404 119 V N 0.703 120.613 119.914 -0.006 0.000 3.147 119 V HA 0.598 4.717 4.120 -0.000 0.000 0.306 119 V C -0.862 175.219 176.094 -0.023 0.000 1.209 119 V CA -0.965 61.329 62.300 -0.010 0.000 1.023 119 V CB 2.202 34.014 31.823 -0.018 0.000 1.059 119 V HN 0.580 nan 8.190 nan 0.000 0.435 120 E N 1.703 121.894 120.200 -0.014 0.000 2.224 120 E HA 0.685 5.035 4.350 -0.000 0.000 0.265 120 E C -1.706 174.879 176.600 -0.026 0.000 0.878 120 E CA -0.585 55.797 56.400 -0.029 0.000 0.759 120 E CB 2.464 32.203 29.700 0.065 0.000 1.164 120 E HN 0.747 nan 8.360 nan 0.000 0.414 121 I N 3.160 123.677 120.570 -0.088 0.000 2.499 121 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 121 I C -0.700 175.397 176.117 -0.034 0.000 1.048 121 I CA -0.565 60.714 61.300 -0.036 0.000 1.062 121 I CB 1.794 39.803 38.000 0.015 0.000 1.238 121 I HN 0.141 nan 8.210 nan 0.000 0.426 122 K N 4.467 124.866 120.400 -0.001 0.000 2.413 122 K HA 0.540 4.860 4.320 -0.000 0.000 0.257 122 K C -1.412 175.110 176.600 -0.129 0.000 0.946 122 K CA -0.714 55.578 56.287 0.008 0.000 0.823 122 K CB 1.921 34.507 32.500 0.142 0.000 1.109 122 K HN 0.367 nan 8.250 nan 0.000 0.427 123 D N 1.648 121.855 120.400 -0.322 0.000 2.552 123 D HA 0.552 5.192 4.640 -0.000 0.000 0.239 123 D C -1.648 174.562 176.300 -0.151 0.000 1.139 123 D CA -0.215 53.562 54.000 -0.371 0.000 0.914 123 D CB 1.296 41.776 40.800 -0.533 0.000 1.461 123 D HN 0.396 nan 8.370 nan 0.000 0.462 124 Y N -2.544 117.674 120.300 -0.136 0.000 2.841 124 Y HA 0.438 4.988 4.550 -0.000 0.000 0.373 124 Y C -3.162 171.962 175.900 -1.293 0.000 1.170 124 Y CA -1.637 56.211 58.100 -0.419 0.000 1.196 124 Y CB 0.377 38.597 38.460 -0.401 0.000 1.433 124 Y HN 0.082 nan 8.280 nan 0.000 0.479 125 P HA 0.320 nan 4.420 nan 0.000 0.288 125 P C -0.355 176.587 177.300 -0.597 0.000 1.267 125 P CA -0.362 61.886 63.100 -1.421 0.000 0.815 125 P CB 2.147 33.325 31.700 -0.870 0.000 0.989 126 S N 0.613 115.987 115.700 -0.543 0.000 2.478 126 S HA 0.083 4.553 4.470 -0.000 0.000 0.222 126 S C 0.916 175.380 174.600 -0.227 0.000 1.008 126 S CA 0.192 58.215 58.200 -0.294 0.000 0.928 126 S CB 0.098 63.116 63.200 -0.304 0.000 0.781 126 S HN 0.320 nan 8.310 nan 0.000 0.518 127 V N 2.155 121.918 119.914 -0.252 0.000 2.459 127 V HA 0.366 4.485 4.120 -0.000 0.000 0.295 127 V C 1.121 177.109 176.094 -0.177 0.000 1.029 127 V CA -0.806 61.387 62.300 -0.178 0.000 0.874 127 V CB 1.831 33.563 31.823 -0.151 0.000 0.985 127 V HN 0.151 nan 8.190 nan 0.000 0.438 128 R N 2.947 123.317 120.500 -0.216 0.000 2.070 128 R HA -0.062 4.278 4.340 -0.000 0.000 0.233 128 R C -0.303 175.728 176.300 -0.450 0.000 1.137 128 R CA 1.502 57.375 56.100 -0.378 0.000 0.945 128 R CB 0.058 30.025 30.300 -0.555 0.000 0.845 128 R HN 0.620 nan 8.270 nan 0.000 0.430 129 Y N 0.160 120.452 120.300 -0.014 0.000 2.331 129 Y HA 0.434 4.983 4.550 -0.000 0.000 0.338 129 Y C -0.455 175.434 175.900 -0.018 0.000 0.992 129 Y CA -0.719 57.386 58.100 0.009 0.000 1.121 129 Y CB 1.598 40.062 38.460 0.007 0.000 1.184 129 Y HN -0.074 nan 8.280 nan 0.000 0.469 130 R N 1.965 122.602 120.500 0.228 0.000 2.515 130 R HA 0.726 5.066 4.340 -0.000 0.000 0.291 130 R C -0.195 176.192 176.300 0.145 0.000 1.046 130 R CA -0.642 55.561 56.100 0.171 0.000 0.914 130 R CB 2.026 32.420 30.300 0.157 0.000 1.191 130 R HN 0.929 nan 8.270 nan 0.000 0.435 131 G N 0.881 109.743 108.800 0.103 0.000 2.512 131 G HA2 0.233 4.193 3.960 -0.000 0.000 0.181 131 G HA3 0.233 4.193 3.960 -0.000 0.000 0.181 131 G C -1.744 173.111 174.900 -0.074 0.000 1.173 131 G CA -0.472 44.605 45.100 -0.038 0.000 0.988 131 G HN 0.280 nan 8.290 nan 0.000 0.485 132 V N 0.232 120.043 119.914 -0.173 0.000 2.555 132 V HA 0.686 4.805 4.120 -0.000 0.000 0.302 132 V C -0.387 175.601 176.094 -0.176 0.000 1.038 132 V CA -0.762 61.471 62.300 -0.113 0.000 0.887 132 V CB 1.576 33.382 31.823 -0.027 0.000 0.991 132 V HN 0.970 nan 8.190 nan 0.000 0.434 133 V N 4.513 124.212 119.914 -0.359 0.000 2.311 133 V HA 0.402 4.521 4.120 -0.000 0.000 0.275 133 V C 0.389 176.092 176.094 -0.651 0.000 1.022 133 V CA -0.281 61.656 62.300 -0.605 0.000 0.830 133 V CB 1.288 32.521 31.823 -0.983 0.000 1.012 133 V HN 1.031 nan 8.190 nan 0.000 0.452 134 E N 5.121 124.894 120.200 -0.712 0.000 1.775 134 E HA 0.332 4.682 4.350 -0.000 0.000 0.266 134 E C 0.740 176.694 176.600 -1.077 0.000 1.191 134 E CA 0.351 56.163 56.400 -0.979 0.000 1.048 134 E CB 0.101 29.188 29.700 -1.021 0.000 1.081 134 E HN 0.887 nan 8.360 nan 0.000 0.434 135 G N 4.436 112.694 108.800 -0.903 0.000 4.238 135 G HA2 0.119 4.079 3.960 -0.000 0.000 0.292 135 G HA3 0.119 4.079 3.960 -0.000 0.000 0.292 135 G C -0.267 174.324 174.900 -0.515 0.000 1.036 135 G CA -0.469 44.233 45.100 -0.663 0.000 0.812 135 G HN 0.423 nan 8.290 nan 0.000 0.489 136 F N -0.661 119.057 119.950 -0.386 0.000 2.370 136 F HA 0.751 5.278 4.527 -0.001 0.000 0.324 136 F C -0.188 175.398 175.800 -0.357 0.000 1.116 136 F CA -2.729 55.095 58.000 -0.293 0.000 1.123 136 F CB 0.273 39.138 39.000 -0.226 0.000 1.238 136 F HN -0.010 nan 8.300 nan 0.000 0.536 137 Y N 1.013 121.394 120.300 0.135 0.000 2.346 137 Y HA 0.514 5.064 4.550 -0.001 0.000 0.330 137 Y C 0.922 176.942 175.900 0.200 0.000 1.178 137 Y CA 0.610 58.759 58.100 0.082 0.000 1.331 137 Y CB 0.730 39.168 38.460 -0.036 0.000 1.253 137 Y HN 1.096 nan 8.280 nan 0.000 0.529 138 G N 0.542 109.536 108.800 0.322 0.000 2.354 138 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.582 138 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.582 138 G C -1.058 173.999 174.900 0.262 0.000 1.316 138 G CA -1.213 44.038 45.100 0.252 0.000 0.995 138 G HN 0.490 nan 8.290 nan 0.000 0.573 139 T N 3.423 118.099 114.554 0.203 0.000 2.831 139 T HA 0.410 4.760 4.350 -0.000 0.000 0.291 139 T C -1.852 173.038 174.700 0.317 0.000 0.981 139 T CA 0.408 62.634 62.100 0.211 0.000 1.174 139 T CB 0.647 69.613 68.868 0.164 0.000 0.929 139 T HN 0.449 nan 8.240 nan 0.000 0.532 140 P HA 0.073 nan 4.420 nan 0.000 0.270 140 P C -0.151 177.391 177.300 0.404 0.000 1.223 140 P CA -0.669 62.571 63.100 0.234 0.000 0.785 140 P CB 0.395 32.151 31.700 0.094 0.000 0.923 141 W N 1.539 122.980 121.300 0.235 0.000 2.257 141 W HA 0.052 4.711 4.660 -0.001 0.000 0.337 141 W C 1.096 177.705 176.519 0.150 0.000 1.321 141 W CA -0.183 57.273 57.345 0.185 0.000 1.267 141 W CB -0.908 28.659 29.460 0.178 0.000 1.187 141 W HN 0.346 nan 8.180 nan 0.000 0.565 142 S N 1.784 117.660 115.700 0.292 0.000 2.580 142 S HA -0.119 4.351 4.470 -0.000 0.000 0.266 142 S C 1.153 175.878 174.600 0.209 0.000 1.354 142 S CA 0.419 58.747 58.200 0.212 0.000 1.008 142 S CB 0.719 63.991 63.200 0.120 0.000 0.898 142 S HN 0.587 nan 8.310 nan 0.000 0.555 143 H N 1.166 120.309 119.070 0.121 0.000 2.353 143 H HA -0.045 4.510 4.556 -0.001 0.000 0.300 143 H C 2.092 177.446 175.328 0.043 0.000 1.090 143 H CA 2.336 58.444 56.048 0.101 0.000 1.327 143 H CB -0.135 29.671 29.762 0.074 0.000 1.383 143 H HN 0.612 nan 8.280 nan 0.000 0.508 144 Q N 0.098 119.901 119.800 0.005 0.000 2.124 144 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 144 Q C 2.559 178.461 176.000 -0.165 0.000 0.977 144 Q CA 1.196 56.944 55.803 -0.092 0.000 0.850 144 Q CB -0.624 28.096 28.738 -0.029 0.000 0.901 144 Q HN 0.634 nan 8.270 nan 0.000 0.429 145 A N 1.133 123.864 122.820 -0.149 0.000 1.933 145 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 145 A C 2.176 179.566 177.584 -0.324 0.000 1.175 145 A CA 1.487 53.357 52.037 -0.278 0.000 0.628 145 A CB -0.385 18.411 19.000 -0.341 0.000 0.814 145 A HN 0.263 nan 8.150 nan 0.000 0.444 146 R N -0.625 119.768 120.500 -0.178 0.000 2.090 146 R HA 0.069 4.409 4.340 -0.000 0.000 0.228 146 R C 2.030 178.157 176.300 -0.288 0.000 1.110 146 R CA 1.164 57.166 56.100 -0.163 0.000 0.973 146 R CB -0.461 29.863 30.300 0.041 0.000 0.869 146 R HN 0.498 nan 8.270 nan 0.000 0.440 147 L N -0.013 121.024 121.223 -0.310 0.000 2.042 147 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 147 L C 2.611 179.334 176.870 -0.244 0.000 1.076 147 L CA 1.393 56.072 54.840 -0.269 0.000 0.749 147 L CB -0.523 41.387 42.059 -0.248 0.000 0.893 147 L HN 0.231 nan 8.230 nan 0.000 0.432 148 S N -1.070 114.476 115.700 -0.255 0.000 2.383 148 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 148 S C 2.030 176.446 174.600 -0.307 0.000 1.026 148 S CA 0.912 58.966 58.200 -0.243 0.000 0.981 148 S CB -0.044 63.004 63.200 -0.254 0.000 0.818 148 S HN 0.370 nan 8.310 nan 0.000 0.472 149 Q N 0.914 120.446 119.800 -0.447 0.000 2.112 149 Q HA -0.100 4.240 4.340 -0.000 0.000 0.206 149 Q C 2.286 177.674 176.000 -1.021 0.000 0.987 149 Q CA 1.366 56.770 55.803 -0.665 0.000 0.858 149 Q CB -0.690 27.665 28.738 -0.638 0.000 0.905 149 Q HN 0.555 nan 8.270 nan 0.000 0.420 150 L N 0.434 121.224 121.223 -0.721 0.000 1.955 150 L HA -0.233 4.106 4.340 -0.000 0.000 0.213 150 L C 2.298 179.036 176.870 -0.219 0.000 1.072 150 L CA 1.536 56.084 54.840 -0.488 0.000 0.755 150 L CB -0.497 41.414 42.059 -0.247 0.000 0.888 150 L HN 0.155 nan 8.230 nan 0.000 0.432 151 K N -0.812 119.509 120.400 -0.131 0.000 2.362 151 K HA -0.217 4.103 4.320 -0.000 0.000 0.202 151 K C 1.708 178.349 176.600 0.069 0.000 1.045 151 K CA 1.367 57.646 56.287 -0.014 0.000 0.936 151 K CB -0.208 32.280 32.500 -0.020 0.000 0.747 151 K HN 0.170 nan 8.250 nan 0.000 0.467 152 F N -0.672 119.192 119.950 -0.144 0.000 2.374 152 F HA -0.016 4.511 4.527 -0.000 0.000 0.291 152 F C 1.414 177.300 175.800 0.144 0.000 1.084 152 F CA 0.551 58.535 58.000 -0.026 0.000 1.413 152 F CB 0.173 39.137 39.000 -0.060 0.000 1.099 152 F HN -0.084 nan 8.300 nan 0.000 0.534 153 Y N 0.582 120.964 120.300 0.137 0.000 2.145 153 Y HA -0.015 4.534 4.550 -0.000 0.000 0.286 153 Y C 2.772 178.699 175.900 0.045 0.000 1.145 153 Y CA 0.671 58.815 58.100 0.072 0.000 1.148 153 Y CB -1.730 36.815 38.460 0.142 0.000 0.981 153 Y HN 0.100 nan 8.280 nan 0.000 0.507 154 G N 0.115 109.074 108.800 0.266 0.000 2.469 154 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 154 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 154 G C 1.747 176.750 174.900 0.172 0.000 1.150 154 G CA 1.094 46.398 45.100 0.340 0.000 0.763 154 G HN 0.355 nan 8.290 nan 0.000 0.561 155 K N -0.009 120.391 120.400 -0.000 0.000 2.211 155 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 155 K C 1.389 177.815 176.600 -0.291 0.000 1.050 155 K CA 1.046 57.242 56.287 -0.150 0.000 0.945 155 K CB -0.031 32.379 32.500 -0.149 0.000 0.732 155 K HN 0.300 nan 8.250 nan 0.000 0.451 156 N N 0.238 118.746 118.700 -0.320 0.000 2.214 156 N HA 0.079 4.819 4.740 -0.000 0.000 0.214 156 N C -0.916 174.340 175.510 -0.423 0.000 1.132 156 N CA -0.067 52.717 53.050 -0.444 0.000 0.856 156 N CB 0.606 38.776 38.487 -0.529 0.000 1.020 156 N HN -0.036 nan 8.380 nan 0.000 0.509 157 K N 0.010 120.164 120.400 -0.410 0.000 3.129 157 K HA -0.210 4.109 4.320 -0.000 0.000 0.273 157 K C -0.687 175.806 176.600 -0.179 0.000 1.123 157 K CA 0.616 56.479 56.287 -0.706 0.000 0.800 157 K CB -1.527 30.165 32.500 -1.345 0.000 1.238 157 K HN 0.382 nan 8.250 nan 0.000 0.492 158 M N 1.521 121.137 119.600 0.028 0.000 2.144 158 M HA 0.074 4.554 4.480 -0.000 0.000 0.356 158 M C 1.243 177.711 176.300 0.279 0.000 1.217 158 M CA -0.184 55.195 55.300 0.132 0.000 1.087 158 M CB 0.704 33.319 32.600 0.025 0.000 1.609 158 M HN 0.168 nan 8.290 nan 0.000 0.467 159 N N 0.490 119.381 118.700 0.319 0.000 2.236 159 N HA 0.066 4.805 4.740 -0.000 0.000 0.196 159 N C -0.707 174.989 175.510 0.311 0.000 1.114 159 N CA -0.129 53.145 53.050 0.373 0.000 0.859 159 N CB 0.567 39.314 38.487 0.434 0.000 0.982 159 N HN 0.378 nan 8.380 nan 0.000 0.493 160 T N 0.691 115.396 114.554 0.252 0.000 2.879 160 T HA 0.220 4.570 4.350 -0.000 0.000 0.290 160 T C -2.115 172.689 174.700 0.173 0.000 0.993 160 T CA -0.454 61.769 62.100 0.205 0.000 0.975 160 T CB 1.295 70.289 68.868 0.210 0.000 0.981 160 T HN 0.157 nan 8.240 nan 0.000 0.439 161 Y N 4.337 124.648 120.300 0.018 0.000 2.338 161 Y HA 0.628 5.178 4.550 -0.001 0.000 0.328 161 Y C -1.230 174.530 175.900 -0.233 0.000 0.965 161 Y CA -1.714 56.357 58.100 -0.048 0.000 1.208 161 Y CB 0.456 38.969 38.460 0.087 0.000 1.132 161 Y HN 0.593 nan 8.280 nan 0.000 0.469 162 I N 7.960 128.154 120.570 -0.626 0.000 2.306 162 I HA 0.146 4.315 4.170 -0.000 0.000 0.288 162 I C -0.926 174.585 176.117 -1.010 0.000 1.036 162 I CA -0.814 60.062 61.300 -0.706 0.000 1.221 162 I CB 0.536 38.289 38.000 -0.412 0.000 1.385 162 I HN 0.614 nan 8.210 nan 0.000 0.472 163 Y N 6.276 125.814 120.300 -1.270 0.000 2.486 163 Y HA 0.532 5.082 4.550 -0.001 0.000 0.348 163 Y C 0.682 176.052 175.900 -0.882 0.000 1.000 163 Y CA -0.254 57.209 58.100 -1.061 0.000 1.253 163 Y CB 0.857 38.869 38.460 -0.745 0.000 1.140 163 Y HN 0.592 nan 8.280 nan 0.000 0.526 164 G N 7.136 115.216 108.800 -1.201 0.000 4.775 164 G HA2 0.159 4.119 3.960 -0.000 0.000 0.222 164 G HA3 0.159 4.119 3.960 -0.000 0.000 0.222 164 G C -3.339 170.770 174.900 -1.318 0.000 0.974 164 G CA -0.929 43.311 45.100 -1.432 0.000 0.614 164 G HN 0.422 nan 8.290 nan 0.000 0.427 165 P HA 0.106 nan 4.420 nan 0.000 0.265 165 P C 1.149 178.115 177.300 -0.556 0.000 1.222 165 P CA -0.111 62.424 63.100 -0.941 0.000 0.767 165 P CB 1.266 32.524 31.700 -0.736 0.000 0.801 166 K N 2.323 122.390 120.400 -0.554 0.000 2.127 166 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 166 K C 0.594 177.122 176.600 -0.121 0.000 1.047 166 K CA 1.683 57.716 56.287 -0.423 0.000 0.927 166 K CB -0.299 31.607 32.500 -0.991 0.000 0.716 166 K HN 0.506 nan 8.250 nan 0.000 0.450 167 D N 0.722 121.079 120.400 -0.072 0.000 2.339 167 D HA -0.050 4.590 4.640 -0.000 0.000 0.217 167 D C 0.040 176.396 176.300 0.094 0.000 1.050 167 D CA 0.102 54.138 54.000 0.061 0.000 0.856 167 D CB -0.058 40.811 40.800 0.114 0.000 0.922 167 D HN 0.123 nan 8.370 nan 0.000 0.518 168 D N 1.848 122.309 120.400 0.101 0.000 2.346 168 D HA 0.004 4.643 4.640 -0.000 0.000 0.260 168 D C -1.402 175.029 176.300 0.218 0.000 1.252 168 D CA -1.712 52.426 54.000 0.229 0.000 0.895 168 D CB 1.544 42.541 40.800 0.329 0.000 1.097 168 D HN -0.018 nan 8.370 nan 0.000 0.489 169 P HA -0.120 nan 4.420 nan 0.000 0.226 169 P C 0.572 177.736 177.300 -0.227 0.000 1.153 169 P CA 0.784 63.821 63.100 -0.104 0.000 0.777 169 P CB 0.003 31.540 31.700 -0.272 0.000 0.794 170 Y N -1.577 118.785 120.300 0.103 0.000 2.511 170 Y HA -0.003 4.547 4.550 -0.001 0.000 0.279 170 Y C 2.657 178.723 175.900 0.277 0.000 1.157 170 Y CA 0.691 58.745 58.100 -0.078 0.000 1.300 170 Y CB -0.831 37.112 38.460 -0.862 0.000 1.052 170 Y HN 0.140 nan 8.280 nan 0.000 0.529 171 H N -1.728 117.575 119.070 0.389 0.000 2.451 171 H HA 0.221 4.777 4.556 -0.001 0.000 0.294 171 H C 1.253 176.693 175.328 0.186 0.000 1.028 171 H CA 0.839 57.065 56.048 0.296 0.000 1.349 171 H CB 0.390 30.249 29.762 0.162 0.000 1.444 171 H HN 0.051 nan 8.280 nan 0.000 0.538 172 S N -1.084 114.646 115.700 0.050 0.000 2.855 172 S HA 0.765 5.235 4.470 -0.000 0.000 0.308 172 S C -0.783 173.967 174.600 0.251 0.000 1.077 172 S CA -0.416 57.813 58.200 0.050 0.000 0.896 172 S CB 0.684 63.943 63.200 0.098 0.000 1.339 172 S HN 0.545 nan 8.310 nan 0.000 0.602 173 A N 1.414 124.396 122.820 0.271 0.000 2.316 173 A HA 0.641 4.961 4.320 -0.000 0.000 0.284 173 A C -1.878 175.764 177.584 0.097 0.000 1.115 173 A CA -1.232 50.977 52.037 0.288 0.000 0.812 173 A CB -0.095 19.070 19.000 0.276 0.000 1.064 173 A HN 0.694 nan 8.150 nan 0.000 0.489 174 P HA 0.043 nan 4.420 nan 0.000 0.234 174 P C 0.238 177.386 177.300 -0.253 0.000 1.175 174 P CA 0.479 63.520 63.100 -0.099 0.000 0.801 174 P CB 0.161 31.790 31.700 -0.119 0.000 0.891 175 N N 0.592 119.162 118.700 -0.217 0.000 2.485 175 N HA -0.047 4.693 4.740 -0.000 0.000 0.199 175 N C 1.294 176.726 175.510 -0.130 0.000 1.236 175 N CA 0.116 52.997 53.050 -0.281 0.000 0.852 175 N CB -0.865 37.316 38.487 -0.509 0.000 1.018 175 N HN 0.502 nan 8.380 nan 0.000 0.457 176 W N 0.444 121.719 121.300 -0.042 0.000 2.364 176 W HA -0.078 4.581 4.660 -0.001 0.000 0.281 176 W C 0.858 177.427 176.519 0.083 0.000 1.219 176 W CA 0.066 57.440 57.345 0.047 0.000 1.220 176 W CB -0.728 28.724 29.460 -0.014 0.000 1.127 176 W HN 0.075 nan 8.180 nan 0.000 0.556 177 R N 0.173 120.395 120.500 -0.464 0.000 2.237 177 R HA -0.010 4.330 4.340 -0.000 0.000 0.219 177 R C 0.351 176.580 176.300 -0.119 0.000 1.080 177 R CA 0.371 56.213 56.100 -0.431 0.000 0.995 177 R CB -0.370 29.486 30.300 -0.741 0.000 0.875 177 R HN 0.004 nan 8.270 nan 0.000 0.462 178 L N 1.638 122.850 121.223 -0.018 0.000 2.325 178 L HA 0.315 4.655 4.340 -0.000 0.000 0.279 178 L C -2.113 174.799 176.870 0.070 0.000 1.054 178 L CA -2.684 52.195 54.840 0.066 0.000 0.804 178 L CB 1.081 43.260 42.059 0.201 0.000 1.200 178 L HN -0.156 nan 8.230 nan 0.000 0.436 179 P HA 0.060 nan 4.420 nan 0.000 0.272 179 P C -0.891 176.259 177.300 -0.250 0.000 1.223 179 P CA -0.225 62.836 63.100 -0.065 0.000 0.784 179 P CB 0.215 31.895 31.700 -0.032 0.000 0.923 180 Y N 1.632 121.742 120.300 -0.316 0.000 2.683 180 Y HA 0.050 4.599 4.550 -0.001 0.000 0.340 180 Y C -1.233 174.395 175.900 -0.453 0.000 1.245 180 Y CA -0.673 57.068 58.100 -0.600 0.000 1.485 180 Y CB -1.142 37.100 38.460 -0.363 0.000 1.328 180 Y HN 0.353 nan 8.280 nan 0.000 0.603 181 P HA 0.009 nan 4.420 nan 0.000 0.272 181 P C 0.102 177.353 177.300 -0.080 0.000 1.240 181 P CA -0.145 62.863 63.100 -0.152 0.000 0.791 181 P CB 0.757 32.392 31.700 -0.108 0.000 0.978 182 D N 0.582 120.947 120.400 -0.059 0.000 2.149 182 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 182 D C 1.616 177.876 176.300 -0.066 0.000 1.001 182 D CA 1.543 55.509 54.000 -0.056 0.000 0.849 182 D CB -0.173 40.602 40.800 -0.042 0.000 0.939 182 D HN 0.469 nan 8.370 nan 0.000 0.449 183 K N 0.612 120.980 120.400 -0.054 0.000 2.002 183 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 183 K C 1.951 178.496 176.600 -0.092 0.000 1.048 183 K CA 1.249 57.498 56.287 -0.065 0.000 0.930 183 K CB 0.077 32.555 32.500 -0.037 0.000 0.714 183 K HN -0.108 nan 8.250 nan 0.000 0.438 184 E N 0.468 120.632 120.200 -0.060 0.000 2.085 184 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 184 E C 1.799 178.281 176.600 -0.197 0.000 0.994 184 E CA 1.489 57.843 56.400 -0.078 0.000 0.801 184 E CB -0.289 29.448 29.700 0.061 0.000 0.743 184 E HN 0.446 nan 8.360 nan 0.000 0.453 185 A N 0.986 123.711 122.820 -0.158 0.000 1.883 185 A HA -0.160 4.159 4.320 -0.000 0.000 0.217 185 A C 2.402 179.868 177.584 -0.195 0.000 1.186 185 A CA 2.155 54.076 52.037 -0.194 0.000 0.624 185 A CB -1.043 17.889 19.000 -0.113 0.000 0.822 185 A HN 0.302 nan 8.150 nan 0.000 0.444 186 A N -0.831 121.899 122.820 -0.149 0.000 1.940 186 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 186 A C 2.134 179.625 177.584 -0.156 0.000 1.176 186 A CA 1.789 53.743 52.037 -0.137 0.000 0.631 186 A CB -0.597 18.337 19.000 -0.110 0.000 0.814 186 A HN 0.687 nan 8.150 nan 0.000 0.446 187 Q N -0.553 119.126 119.800 -0.203 0.000 2.046 187 Q HA -0.060 4.279 4.340 -0.000 0.000 0.200 187 Q C 2.118 178.100 176.000 -0.030 0.000 0.975 187 Q CA 1.341 57.009 55.803 -0.225 0.000 0.836 187 Q CB -0.309 28.168 28.738 -0.436 0.000 0.896 187 Q HN 0.661 nan 8.270 nan 0.000 0.428 188 L N 0.555 121.666 121.223 -0.187 0.000 2.079 188 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 188 L C 2.662 179.319 176.870 -0.354 0.000 1.081 188 L CA 1.325 55.981 54.840 -0.307 0.000 0.752 188 L CB -0.380 41.344 42.059 -0.558 0.000 0.896 188 L HN 0.380 nan 8.230 nan 0.000 0.433 189 Q N 0.071 119.704 119.800 -0.278 0.000 2.061 189 Q HA -0.290 4.049 4.340 -0.000 0.000 0.204 189 Q C 2.144 178.039 176.000 -0.175 0.000 0.984 189 Q CA 2.011 57.669 55.803 -0.241 0.000 0.846 189 Q CB -0.019 28.613 28.738 -0.177 0.000 0.902 189 Q HN 0.431 nan 8.270 nan 0.000 0.421 190 E N -0.127 120.018 120.200 -0.091 0.000 2.077 190 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 190 E C 2.062 178.642 176.600 -0.034 0.000 0.989 190 E CA 1.013 57.397 56.400 -0.026 0.000 0.800 190 E CB -0.070 29.671 29.700 0.070 0.000 0.746 190 E HN 0.413 nan 8.360 nan 0.000 0.452 191 L N 0.185 121.397 121.223 -0.018 0.000 2.017 191 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 191 L C 2.588 179.415 176.870 -0.072 0.000 1.073 191 L CA 0.865 55.707 54.840 0.002 0.000 0.745 191 L CB -0.588 41.578 42.059 0.178 0.000 0.894 191 L HN 0.090 nan 8.230 nan 0.000 0.432 192 V N 0.378 120.089 119.914 -0.338 0.000 2.252 192 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 192 V C 2.815 178.824 176.094 -0.141 0.000 1.056 192 V CA 2.063 64.159 62.300 -0.341 0.000 1.022 192 V CB -0.993 30.530 31.823 -0.500 0.000 0.641 192 V HN 0.522 nan 8.190 nan 0.000 0.445 193 A N -0.607 122.132 122.820 -0.135 0.000 1.908 193 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 193 A C 2.371 179.905 177.584 -0.083 0.000 1.181 193 A CA 2.186 54.167 52.037 -0.093 0.000 0.627 193 A CB -0.687 18.264 19.000 -0.081 0.000 0.818 193 A HN 0.357 nan 8.150 nan 0.000 0.445 194 V N -0.374 119.498 119.914 -0.070 0.000 2.548 194 V HA -0.182 3.937 4.120 -0.000 0.000 0.249 194 V C 3.003 179.054 176.094 -0.072 0.000 1.055 194 V CA 1.656 63.910 62.300 -0.076 0.000 1.065 194 V CB -1.045 30.734 31.823 -0.073 0.000 0.681 194 V HN 0.629 nan 8.190 nan 0.000 0.462 195 A N 0.669 123.484 122.820 -0.009 0.000 1.858 195 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 195 A C 2.062 179.628 177.584 -0.031 0.000 1.190 195 A CA 2.115 54.182 52.037 0.052 0.000 0.617 195 A CB -0.730 18.407 19.000 0.227 0.000 0.827 195 A HN 0.577 nan 8.150 nan 0.000 0.443 196 N N 0.192 118.857 118.700 -0.058 0.000 2.149 196 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 196 N C 1.538 176.833 175.510 -0.359 0.000 1.019 196 N CA 1.676 54.667 53.050 -0.099 0.000 0.857 196 N CB -0.494 37.970 38.487 -0.039 0.000 0.997 196 N HN 0.694 nan 8.380 nan 0.000 0.426 197 E N 0.121 120.052 120.200 -0.449 0.000 2.268 197 E HA 0.013 4.362 4.350 -0.000 0.000 0.195 197 E C 0.685 176.864 176.600 -0.701 0.000 0.995 197 E CA 0.490 56.395 56.400 -0.825 0.000 0.836 197 E CB 0.004 29.469 29.700 -0.392 0.000 0.763 197 E HN 0.385 nan 8.360 nan 0.000 0.491 198 N N 0.540 119.006 118.700 -0.390 0.000 2.230 198 N HA -0.023 4.717 4.740 -0.000 0.000 0.202 198 N C -0.494 174.836 175.510 -0.301 0.000 1.119 198 N CA 0.210 53.113 53.050 -0.244 0.000 0.851 198 N CB 0.822 39.304 38.487 -0.009 0.000 0.990 198 N HN -0.006 nan 8.380 nan 0.000 0.497 199 E N -0.107 119.863 120.200 -0.382 0.000 2.694 199 E HA -0.134 4.216 4.350 -0.000 0.000 0.272 199 E C -0.742 175.886 176.600 0.047 0.000 1.040 199 E CA 0.341 56.608 56.400 -0.221 0.000 0.809 199 E CB -1.780 27.668 29.700 -0.421 0.000 1.389 199 E HN 0.072 nan 8.360 nan 0.000 0.413 200 V N 1.038 121.009 119.914 0.095 0.000 2.472 200 V HA 0.212 4.332 4.120 -0.000 0.000 0.290 200 V C 0.530 176.749 176.094 0.209 0.000 1.037 200 V CA -0.612 61.818 62.300 0.216 0.000 0.908 200 V CB 1.751 33.743 31.823 0.282 0.000 0.985 200 V HN -0.054 nan 8.190 nan 0.000 0.454 201 D N 3.534 124.071 120.400 0.228 0.000 2.338 201 D HA 0.166 4.805 4.640 -0.000 0.000 0.255 201 D C -0.385 176.054 176.300 0.231 0.000 1.237 201 D CA 0.192 54.312 54.000 0.200 0.000 0.883 201 D CB 0.551 41.453 40.800 0.169 0.000 1.087 201 D HN 0.442 nan 8.370 nan 0.000 0.485 202 F N 3.704 123.704 119.950 0.084 0.000 2.438 202 F HA 0.216 4.742 4.527 -0.001 0.000 0.360 202 F C -0.336 175.435 175.800 -0.048 0.000 1.118 202 F CA -0.645 57.416 58.000 0.102 0.000 1.164 202 F CB 0.499 39.553 39.000 0.091 0.000 1.131 202 F HN -0.009 nan 8.300 nan 0.000 0.527 203 V N 7.110 126.916 119.914 -0.180 0.000 2.364 203 V HA 0.014 4.134 4.120 -0.000 0.000 0.272 203 V C -0.668 175.262 176.094 -0.274 0.000 1.036 203 V CA -0.712 61.460 62.300 -0.214 0.000 0.880 203 V CB 0.603 32.280 31.823 -0.243 0.000 0.991 203 V HN 0.787 nan 8.190 nan 0.000 0.460 204 W N 5.546 126.639 121.300 -0.344 0.000 2.342 204 W HA 0.648 5.307 4.660 -0.001 0.000 0.310 204 W C 0.329 176.722 176.519 -0.210 0.000 1.128 204 W CA -0.306 56.909 57.345 -0.215 0.000 1.322 204 W CB 0.770 30.153 29.460 -0.128 0.000 1.251 204 W HN 0.693 nan 8.180 nan 0.000 0.439 205 A N 7.000 129.234 122.820 -0.977 0.000 2.279 205 A HA 0.738 5.057 4.320 -0.000 0.000 0.303 205 A C -1.257 175.620 177.584 -1.179 0.000 1.108 205 A CA -0.693 50.713 52.037 -1.052 0.000 0.830 205 A CB 0.915 18.988 19.000 -1.545 0.000 1.106 205 A HN 0.751 nan 8.150 nan 0.000 0.493 206 I N 0.171 120.289 120.570 -0.753 0.000 2.828 206 I HA 0.389 4.559 4.170 -0.000 0.000 0.302 206 I C -0.969 174.755 176.117 -0.654 0.000 1.101 206 I CA -0.521 60.416 61.300 -0.604 0.000 1.031 206 I CB 1.955 39.874 38.000 -0.136 0.000 1.231 206 I HN 0.824 nan 8.210 nan 0.000 0.427 207 H N 7.783 126.300 119.070 -0.921 0.000 2.448 207 H HA 0.406 4.961 4.556 -0.000 0.000 0.237 207 H C -2.508 172.380 175.328 -0.733 0.000 1.391 207 H CA -1.604 53.983 56.048 -0.767 0.000 1.477 207 H CB 1.511 30.794 29.762 -0.798 0.000 1.520 207 H HN 0.383 nan 8.280 nan 0.000 0.502 208 P HA 0.155 nan 4.420 nan 0.000 0.275 208 P C 1.413 178.243 177.300 -0.784 0.000 1.310 208 P CA 0.361 62.535 63.100 -1.544 0.000 0.904 208 P CB 0.501 30.897 31.700 -2.173 0.000 1.381 209 G N 0.882 109.324 108.800 -0.596 0.000 2.471 209 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 209 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 209 G C 1.624 176.447 174.900 -0.127 0.000 1.125 209 G CA 0.493 45.471 45.100 -0.202 0.000 0.775 209 G HN 0.227 nan 8.290 nan 0.000 0.548 210 Q N 1.053 120.781 119.800 -0.121 0.000 2.230 210 Q HA -0.037 4.302 4.340 -0.000 0.000 0.202 210 Q C 1.369 177.374 176.000 0.008 0.000 0.963 210 Q CA 1.741 57.539 55.803 -0.008 0.000 0.866 210 Q CB 0.082 28.850 28.738 0.051 0.000 0.931 210 Q HN 0.632 nan 8.270 nan 0.000 0.452 211 D N -2.244 118.177 120.400 0.034 0.000 2.539 211 D HA 0.048 4.688 4.640 -0.000 0.000 0.232 211 D C 0.210 176.534 176.300 0.040 0.000 1.256 211 D CA -0.406 53.623 54.000 0.049 0.000 0.810 211 D CB -0.719 40.138 40.800 0.094 0.000 1.090 211 D HN 0.268 nan 8.370 nan 0.000 0.519 212 I N 1.527 122.076 120.570 -0.035 0.000 2.775 212 I HA -0.047 4.122 4.170 -0.000 0.000 0.290 212 I C -0.044 175.860 176.117 -0.356 0.000 1.203 212 I CA 0.291 61.500 61.300 -0.151 0.000 1.433 212 I CB 0.369 38.065 38.000 -0.507 0.000 1.354 212 I HN -0.202 nan 8.210 nan 0.000 0.579 213 K N 6.851 127.106 120.400 -0.242 0.000 2.159 213 K HA 0.164 4.484 4.320 -0.000 0.000 0.266 213 K C -1.265 175.192 176.600 -0.239 0.000 0.975 213 K CA -0.395 55.756 56.287 -0.226 0.000 0.865 213 K CB 0.939 33.395 32.500 -0.074 0.000 1.087 213 K HN 0.592 nan 8.250 nan 0.000 0.446 214 W N 4.105 125.417 121.300 0.019 0.000 1.438 214 W HA 0.022 4.681 4.660 -0.000 0.000 0.455 214 W C 0.453 176.960 176.519 -0.020 0.000 0.656 214 W CA -0.503 56.838 57.345 -0.008 0.000 2.049 214 W CB -0.233 29.215 29.460 -0.020 0.000 1.683 214 W HN 0.591 nan 8.180 nan 0.000 0.228 215 N N -0.887 117.903 118.700 0.150 0.000 2.697 215 N HA 0.250 4.989 4.740 -0.000 0.000 0.272 215 N C 0.600 176.130 175.510 0.033 0.000 1.381 215 N CA -1.114 51.981 53.050 0.075 0.000 0.797 215 N CB 0.982 39.495 38.487 0.043 0.000 1.523 215 N HN -0.002 nan 8.380 nan 0.000 0.518 216 K N -0.133 120.270 120.400 0.004 0.000 2.063 216 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 216 K C 1.316 177.907 176.600 -0.015 0.000 1.048 216 K CA 1.634 57.907 56.287 -0.024 0.000 0.928 216 K CB -0.052 32.439 32.500 -0.016 0.000 0.713 216 K HN 0.710 nan 8.250 nan 0.000 0.442 217 E N 0.329 120.527 120.200 -0.004 0.000 2.058 217 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 217 E C 1.389 177.990 176.600 0.002 0.000 0.997 217 E CA 1.769 58.165 56.400 -0.008 0.000 0.801 217 E CB 0.021 29.711 29.700 -0.017 0.000 0.746 217 E HN 0.296 nan 8.360 nan 0.000 0.450 218 D N -0.223 120.193 120.400 0.025 0.000 2.149 218 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 218 D C 1.992 178.367 176.300 0.125 0.000 0.972 218 D CA 0.674 54.734 54.000 0.100 0.000 0.835 218 D CB -0.242 40.648 40.800 0.150 0.000 0.966 218 D HN 0.165 nan 8.370 nan 0.000 0.476 219 R N 0.897 121.424 120.500 0.045 0.000 2.080 219 R HA -0.165 4.174 4.340 -0.000 0.000 0.236 219 R C 1.290 177.587 176.300 -0.004 0.000 1.137 219 R CA 1.883 57.974 56.100 -0.016 0.000 0.943 219 R CB -0.088 30.125 30.300 -0.144 0.000 0.846 219 R HN -0.011 nan 8.270 nan 0.000 0.431 220 D N 0.536 120.937 120.400 0.001 0.000 2.149 220 D HA -0.151 4.488 4.640 -0.000 0.000 0.198 220 D C 1.877 178.192 176.300 0.026 0.000 0.990 220 D CA 0.765 54.781 54.000 0.026 0.000 0.839 220 D CB -0.159 40.654 40.800 0.022 0.000 0.948 220 D HN 0.169 nan 8.370 nan 0.000 0.460 221 L N 0.551 121.794 121.223 0.032 0.000 2.046 221 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 221 L C 2.359 179.294 176.870 0.108 0.000 1.077 221 L CA 1.041 55.902 54.840 0.034 0.000 0.747 221 L CB -1.126 40.913 42.059 -0.034 0.000 0.896 221 L HN 0.108 nan 8.230 nan 0.000 0.432 222 L N -1.552 119.771 121.223 0.166 0.000 2.017 222 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 222 L C 2.392 179.145 176.870 -0.195 0.000 1.073 222 L CA 1.065 55.941 54.840 0.060 0.000 0.745 222 L CB -0.178 41.820 42.059 -0.102 0.000 0.894 222 L HN 0.152 nan 8.230 nan 0.000 0.432 223 L N -0.024 121.095 121.223 -0.174 0.000 2.012 223 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 223 L C 2.876 179.685 176.870 -0.102 0.000 1.073 223 L CA 2.101 56.814 54.840 -0.212 0.000 0.748 223 L CB -1.826 40.199 42.059 -0.057 0.000 0.891 223 L HN 0.422 nan 8.230 nan 0.000 0.431 224 A N -0.348 122.465 122.820 -0.012 0.000 1.972 224 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 224 A C 2.331 179.954 177.584 0.065 0.000 1.169 224 A CA 1.896 53.950 52.037 0.028 0.000 0.635 224 A CB -0.367 18.649 19.000 0.028 0.000 0.810 224 A HN 0.295 nan 8.150 nan 0.000 0.446 225 K N -0.623 119.836 120.400 0.097 0.000 2.026 225 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 225 K C 1.494 178.260 176.600 0.276 0.000 1.048 225 K CA 1.486 57.881 56.287 0.179 0.000 0.929 225 K CB -0.687 31.985 32.500 0.287 0.000 0.713 225 K HN 0.287 nan 8.250 nan 0.000 0.439 226 F N 1.573 121.535 119.950 0.020 0.000 2.161 226 F HA -0.101 4.425 4.527 -0.001 0.000 0.300 226 F C 2.328 178.140 175.800 0.019 0.000 1.089 226 F CA 1.591 59.572 58.000 -0.033 0.000 1.282 226 F CB -1.062 37.550 39.000 -0.647 0.000 1.010 226 F HN 0.277 nan 8.300 nan 0.000 0.485 227 E N 0.726 121.014 120.200 0.147 0.000 2.038 227 E HA -0.194 4.155 4.350 -0.000 0.000 0.195 227 E C 2.117 178.871 176.600 0.257 0.000 1.000 227 E CA 1.621 58.166 56.400 0.240 0.000 0.803 227 E CB -0.165 29.622 29.700 0.144 0.000 0.750 227 E HN 0.028 nan 8.360 nan 0.000 0.448 228 K N -0.155 120.339 120.400 0.156 0.000 2.074 228 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 228 K C 2.029 178.669 176.600 0.066 0.000 1.048 228 K CA 1.584 57.926 56.287 0.092 0.000 0.926 228 K CB -0.388 32.136 32.500 0.040 0.000 0.713 228 K HN 0.330 nan 8.250 nan 0.000 0.444 229 M N -0.467 119.171 119.600 0.063 0.000 2.159 229 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 229 M C 2.175 178.540 176.300 0.108 0.000 1.063 229 M CA 1.259 56.526 55.300 -0.056 0.000 1.110 229 M CB -1.157 31.323 32.600 -0.199 0.000 1.374 229 M HN 0.106 nan 8.290 nan 0.000 0.411 230 Y N 1.667 122.124 120.300 0.261 0.000 2.165 230 Y HA -0.273 4.277 4.550 -0.000 0.000 0.286 230 Y C 2.422 178.382 175.900 0.101 0.000 1.155 230 Y CA 1.979 60.249 58.100 0.282 0.000 1.164 230 Y CB -0.221 38.453 38.460 0.357 0.000 0.978 230 Y HN 0.326 nan 8.280 nan 0.000 0.513 231 Q N -0.178 119.746 119.800 0.206 0.000 2.226 231 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 231 Q C 2.082 178.048 176.000 -0.056 0.000 0.975 231 Q CA 1.563 57.413 55.803 0.078 0.000 0.866 231 Q CB -0.175 28.615 28.738 0.087 0.000 0.915 231 Q HN 0.527 nan 8.270 nan 0.000 0.440 232 L N -1.198 119.965 121.223 -0.100 0.000 2.465 232 L HA 0.001 4.340 4.340 -0.000 0.000 0.224 232 L C 1.261 177.986 176.870 -0.241 0.000 1.145 232 L CA 0.771 55.500 54.840 -0.184 0.000 0.834 232 L CB -0.069 41.839 42.059 -0.251 0.000 0.944 232 L HN 0.496 nan 8.230 nan 0.000 0.451 233 G N -0.871 107.771 108.800 -0.263 0.000 2.192 233 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.193 233 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.193 233 G C 0.157 174.867 174.900 -0.317 0.000 0.999 233 G CA -0.244 44.674 45.100 -0.304 0.000 0.659 233 G HN 0.018 nan 8.290 nan 0.000 0.503 234 V N 1.628 121.363 119.914 -0.298 0.000 2.637 234 V HA 0.454 4.574 4.120 -0.000 0.000 0.296 234 V C 1.297 177.307 176.094 -0.139 0.000 1.046 234 V CA 0.182 62.311 62.300 -0.284 0.000 1.066 234 V CB 1.420 33.013 31.823 -0.383 0.000 0.968 234 V HN 0.302 nan 8.190 nan 0.000 0.483 235 R N 1.852 122.290 120.500 -0.104 0.000 2.531 235 R HA 0.345 4.685 4.340 -0.000 0.000 0.316 235 R C -0.205 176.203 176.300 0.180 0.000 0.955 235 R CA -0.010 56.169 56.100 0.131 0.000 1.120 235 R CB 1.037 31.377 30.300 0.067 0.000 1.361 235 R HN 0.656 nan 8.270 nan 0.000 0.534 236 S N -0.101 115.525 115.700 -0.123 0.000 2.564 236 S HA 0.741 5.210 4.470 -0.000 0.000 0.274 236 S C -1.186 173.159 174.600 -0.425 0.000 1.124 236 S CA -0.441 57.748 58.200 -0.018 0.000 0.869 236 S CB 2.015 65.204 63.200 -0.018 0.000 1.105 236 S HN 0.035 nan 8.310 nan 0.000 0.472 237 F N 0.466 120.398 119.950 -0.031 0.000 2.619 237 F HA 0.783 5.310 4.527 -0.000 0.000 0.308 237 F C -0.018 175.717 175.800 -0.108 0.000 1.097 237 F CA -0.600 57.306 58.000 -0.157 0.000 0.953 237 F CB 1.942 40.719 39.000 -0.373 0.000 1.287 237 F HN 0.767 nan 8.300 nan 0.000 0.446 238 A N 1.115 123.932 122.820 -0.006 0.000 2.556 238 A HA 0.910 5.230 4.320 -0.000 0.000 0.294 238 A C -2.043 175.511 177.584 -0.051 0.000 1.091 238 A CA -0.800 51.218 52.037 -0.033 0.000 0.704 238 A CB 1.823 20.714 19.000 -0.183 0.000 1.300 238 A HN 0.518 nan 8.150 nan 0.000 0.406 239 V N 1.604 121.528 119.914 0.016 0.000 2.483 239 V HA 0.531 4.651 4.120 -0.000 0.000 0.297 239 V C -1.436 174.586 176.094 -0.121 0.000 1.027 239 V CA -0.408 61.803 62.300 -0.148 0.000 0.855 239 V CB 1.098 32.888 31.823 -0.056 0.000 0.995 239 V HN 0.653 nan 8.190 nan 0.000 0.424 240 F N 4.373 124.080 119.950 -0.406 0.000 2.420 240 F HA 0.601 5.128 4.527 -0.001 0.000 0.342 240 F C 0.242 175.719 175.800 -0.539 0.000 1.113 240 F CA -1.675 56.186 58.000 -0.230 0.000 1.059 240 F CB 1.299 40.363 39.000 0.107 0.000 1.128 240 F HN 0.394 nan 8.300 nan 0.000 0.475 241 F N 0.758 120.855 119.950 0.244 0.000 2.772 241 F HA 0.152 4.678 4.527 -0.000 0.000 0.302 241 F C 0.501 176.404 175.800 0.170 0.000 1.136 241 F CA -0.932 57.143 58.000 0.124 0.000 1.322 241 F CB -0.224 38.886 39.000 0.182 0.000 0.967 241 F HN 0.270 nan 8.300 nan 0.000 0.513 242 D N -0.981 119.601 120.400 0.304 0.000 2.341 242 D HA 0.058 4.698 4.640 -0.000 0.000 0.245 242 D C 0.081 176.618 176.300 0.396 0.000 1.106 242 D CA -0.083 54.079 54.000 0.271 0.000 0.905 242 D CB 0.938 41.559 40.800 -0.300 0.000 1.202 242 D HN 0.005 nan 8.370 nan 0.000 0.426 243 D N -0.496 120.189 120.400 0.475 0.000 2.723 243 D HA -0.158 4.481 4.640 -0.000 0.000 0.236 243 D C -0.166 176.323 176.300 0.314 0.000 1.138 243 D CA 0.781 55.040 54.000 0.431 0.000 0.676 243 D CB -1.522 39.519 40.800 0.402 0.000 1.069 243 D HN 0.644 nan 8.370 nan 0.000 0.430 244 I N -3.870 116.845 120.570 0.241 0.000 3.145 244 I HA 0.794 4.964 4.170 -0.000 0.000 0.313 244 I C 0.170 176.345 176.117 0.096 0.000 1.122 244 I CA -0.853 60.541 61.300 0.156 0.000 0.987 244 I CB 2.525 40.598 38.000 0.122 0.000 1.236 244 I HN -0.041 nan 8.210 nan 0.000 0.453 245 S N 1.267 117.007 115.700 0.066 0.000 2.740 245 S HA 1.016 5.486 4.470 -0.000 0.000 0.300 245 S C 0.032 174.660 174.600 0.047 0.000 1.147 245 S CA -0.280 57.942 58.200 0.038 0.000 0.871 245 S CB 1.100 64.306 63.200 0.010 0.000 1.173 245 S HN 2.303 nan 8.310 nan 0.000 0.510 246 G N 0.694 109.519 108.800 0.042 0.000 2.587 246 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.212 246 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.212 246 G C 0.248 175.202 174.900 0.090 0.000 1.327 246 G CA 0.179 45.309 45.100 0.051 0.000 0.898 246 G HN 0.692 nan 8.290 nan 0.000 0.551 247 E N 0.514 120.774 120.200 0.101 0.000 2.209 247 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 247 E C 2.651 179.458 176.600 0.347 0.000 0.993 247 E CA 1.618 58.139 56.400 0.201 0.000 0.819 247 E CB -0.741 29.060 29.700 0.168 0.000 0.745 247 E HN 0.865 nan 8.360 nan 0.000 0.477 248 G N 0.924 109.824 108.800 0.166 0.000 2.527 248 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 248 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 248 G C 1.574 176.671 174.900 0.329 0.000 1.117 248 G CA 1.458 46.681 45.100 0.204 0.000 0.759 248 G HN 0.365 nan 8.290 nan 0.000 0.556 249 T N -2.020 112.683 114.554 0.249 0.000 3.129 249 T HA 0.107 4.457 4.350 -0.000 0.000 0.251 249 T C 1.000 175.833 174.700 0.220 0.000 1.117 249 T CA -0.377 61.844 62.100 0.202 0.000 1.034 249 T CB -0.046 68.896 68.868 0.123 0.000 0.968 249 T HN 0.134 nan 8.240 nan 0.000 0.526 250 N N 3.551 122.358 118.700 0.178 0.000 2.427 250 N HA 0.070 4.810 4.740 -0.000 0.000 0.269 250 N C -1.415 173.986 175.510 -0.183 0.000 1.235 250 N CA -1.669 51.378 53.050 -0.005 0.000 0.934 250 N CB 1.566 39.977 38.487 -0.128 0.000 1.121 250 N HN 0.134 nan 8.380 nan 0.000 0.480 251 P HA -0.157 nan 4.420 nan 0.000 0.216 251 P C 1.114 178.165 177.300 -0.415 0.000 1.153 251 P CA 1.129 63.945 63.100 -0.473 0.000 0.848 251 P CB 0.445 31.750 31.700 -0.659 0.000 0.787 252 Q N 0.546 120.142 119.800 -0.341 0.000 2.061 252 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 252 Q C 2.271 178.012 176.000 -0.431 0.000 0.984 252 Q CA 1.919 57.529 55.803 -0.321 0.000 0.846 252 Q CB -0.607 27.980 28.738 -0.253 0.000 0.902 252 Q HN -0.002 nan 8.270 nan 0.000 0.421 253 K N -0.008 119.998 120.400 -0.657 0.000 2.148 253 K HA -0.118 4.201 4.320 -0.000 0.000 0.204 253 K C 2.105 178.129 176.600 -0.961 0.000 1.050 253 K CA 1.278 56.910 56.287 -1.091 0.000 0.942 253 K CB -0.043 31.123 32.500 -2.225 0.000 0.724 253 K HN 0.463 nan 8.250 nan 0.000 0.446 254 Q N 0.036 119.412 119.800 -0.707 0.000 2.046 254 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 254 Q C 2.186 178.059 176.000 -0.211 0.000 0.975 254 Q CA 1.501 57.026 55.803 -0.463 0.000 0.836 254 Q CB -0.209 28.108 28.738 -0.702 0.000 0.896 254 Q HN 0.294 nan 8.270 nan 0.000 0.428 255 A N 1.400 124.079 122.820 -0.234 0.000 1.877 255 A HA -0.255 4.064 4.320 -0.000 0.000 0.216 255 A C 1.846 179.390 177.584 -0.068 0.000 1.186 255 A CA 1.717 53.682 52.037 -0.119 0.000 0.620 255 A CB -0.530 18.381 19.000 -0.147 0.000 0.822 255 A HN 0.348 nan 8.150 nan 0.000 0.443 256 E N -0.824 119.300 120.200 -0.128 0.000 2.118 256 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 256 E C 1.925 178.536 176.600 0.020 0.000 0.992 256 E CA 1.303 57.663 56.400 -0.068 0.000 0.804 256 E CB -0.250 29.369 29.700 -0.135 0.000 0.741 256 E HN 0.564 nan 8.360 nan 0.000 0.458 257 L N 0.581 121.813 121.223 0.016 0.000 2.044 257 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 257 L C 1.962 178.950 176.870 0.195 0.000 1.075 257 L CA 1.463 56.386 54.840 0.138 0.000 0.747 257 L CB -0.336 41.888 42.059 0.275 0.000 0.903 257 L HN 0.126 nan 8.230 nan 0.000 0.435 258 L N 0.223 121.557 121.223 0.185 0.000 2.042 258 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 258 L C 2.384 179.356 176.870 0.170 0.000 1.076 258 L CA 1.649 56.608 54.840 0.198 0.000 0.749 258 L CB -1.678 40.499 42.059 0.198 0.000 0.893 258 L HN 0.445 nan 8.230 nan 0.000 0.432 259 N N -0.785 117.993 118.700 0.130 0.000 2.166 259 N HA -0.236 4.503 4.740 -0.000 0.000 0.186 259 N C 1.794 177.388 175.510 0.140 0.000 1.019 259 N CA 1.017 54.133 53.050 0.111 0.000 0.856 259 N CB -0.492 38.037 38.487 0.071 0.000 0.993 259 N HN 0.372 nan 8.380 nan 0.000 0.426 260 Y N 1.399 121.726 120.300 0.045 0.000 2.224 260 Y HA -0.024 4.526 4.550 -0.001 0.000 0.289 260 Y C 2.108 178.048 175.900 0.068 0.000 1.146 260 Y CA 1.174 59.301 58.100 0.045 0.000 1.182 260 Y CB -0.169 38.312 38.460 0.034 0.000 0.983 260 Y HN -0.027 nan 8.280 nan 0.000 0.524 261 I N -0.024 120.683 120.570 0.227 0.000 2.252 261 I HA -0.261 3.908 4.170 -0.000 0.000 0.245 261 I C 2.115 178.334 176.117 0.170 0.000 1.102 261 I CA 1.808 63.217 61.300 0.182 0.000 1.385 261 I CB -0.413 37.722 38.000 0.226 0.000 1.064 261 I HN 0.246 nan 8.210 nan 0.000 0.414 262 D N 0.977 121.463 120.400 0.144 0.000 2.097 262 D HA -0.206 4.433 4.640 -0.000 0.000 0.197 262 D C 2.047 178.371 176.300 0.040 0.000 0.984 262 D CA 1.572 55.641 54.000 0.115 0.000 0.826 262 D CB 0.103 40.967 40.800 0.106 0.000 0.973 262 D HN 0.256 nan 8.370 nan 0.000 0.460 263 E N -0.767 119.425 120.200 -0.013 0.000 2.072 263 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 263 E C 1.812 178.339 176.600 -0.123 0.000 0.985 263 E CA 0.893 57.254 56.400 -0.066 0.000 0.801 263 E CB 0.156 29.810 29.700 -0.076 0.000 0.750 263 E HN 0.035 nan 8.360 nan 0.000 0.452 264 K N -1.178 119.091 120.400 -0.219 0.000 2.314 264 K HA 0.080 4.399 4.320 -0.000 0.000 0.198 264 K C 0.920 177.498 176.600 -0.037 0.000 1.045 264 K CA 0.508 56.653 56.287 -0.236 0.000 0.988 264 K CB 0.222 32.372 32.500 -0.583 0.000 0.783 264 K HN 0.074 nan 8.250 nan 0.000 0.484 265 F N -1.194 118.661 119.950 -0.158 0.000 2.017 265 F HA 0.311 4.838 4.527 -0.000 0.000 0.245 265 F C 1.630 177.363 175.800 -0.111 0.000 1.060 265 F CA 0.407 58.324 58.000 -0.137 0.000 1.231 265 F CB -0.415 38.524 39.000 -0.102 0.000 1.527 265 F HN -0.155 nan 8.300 nan 0.000 0.636 266 A N 0.070 122.865 122.820 -0.042 0.000 1.972 266 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 266 A C 1.724 179.257 177.584 -0.085 0.000 1.169 266 A CA 1.585 53.561 52.037 -0.101 0.000 0.635 266 A CB -0.558 18.496 19.000 0.090 0.000 0.810 266 A HN 0.541 nan 8.150 nan 0.000 0.446 267 Q N -0.869 118.898 119.800 -0.055 0.000 2.360 267 Q HA 0.146 4.486 4.340 -0.000 0.000 0.202 267 Q C 1.668 177.621 176.000 -0.078 0.000 0.915 267 Q CA 0.574 56.350 55.803 -0.045 0.000 0.943 267 Q CB 0.279 29.005 28.738 -0.021 0.000 1.064 267 Q HN 0.493 nan 8.270 nan 0.000 0.511 268 V N -0.077 119.758 119.914 -0.132 0.000 3.263 268 V HA 0.033 4.153 4.120 -0.000 0.000 0.248 268 V C 0.690 176.671 176.094 -0.188 0.000 1.145 268 V CA 0.571 62.787 62.300 -0.141 0.000 1.107 268 V CB 0.282 32.028 31.823 -0.128 0.000 0.797 268 V HN 0.066 nan 8.190 nan 0.000 0.467 269 K N 1.535 121.758 120.400 -0.296 0.000 2.126 269 K HA 0.271 4.590 4.320 -0.000 0.000 0.257 269 K C -1.502 175.032 176.600 -0.111 0.000 1.007 269 K CA -1.977 54.144 56.287 -0.277 0.000 0.928 269 K CB 0.371 32.592 32.500 -0.465 0.000 1.013 269 K HN 0.009 nan 8.250 nan 0.000 0.473 270 P HA -0.072 nan 4.420 nan 0.000 0.229 270 P C -0.235 177.087 177.300 0.037 0.000 1.160 270 P CA 1.091 64.196 63.100 0.008 0.000 0.777 270 P CB 0.317 32.034 31.700 0.029 0.000 0.814 271 D N -1.544 118.901 120.400 0.074 0.000 2.785 271 D HA 0.149 4.788 4.640 -0.000 0.000 0.324 271 D C -0.090 176.290 176.300 0.133 0.000 1.523 271 D CA -0.437 53.621 54.000 0.098 0.000 0.789 271 D CB -0.929 39.931 40.800 0.099 0.000 1.171 271 D HN 0.140 nan 8.370 nan 0.000 0.447 272 I N 1.056 121.698 120.570 0.120 0.000 2.325 272 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 272 I C 0.805 177.013 176.117 0.151 0.000 1.019 272 I CA -0.267 61.134 61.300 0.169 0.000 1.302 272 I CB 1.009 39.069 38.000 0.101 0.000 1.401 272 I HN -0.066 nan 8.210 nan 0.000 0.485 273 N N 4.126 122.926 118.700 0.167 0.000 2.319 273 N HA 0.037 4.777 4.740 -0.000 0.000 0.189 273 N C -0.212 175.375 175.510 0.128 0.000 1.042 273 N CA 0.269 53.408 53.050 0.149 0.000 0.879 273 N CB 0.180 38.756 38.487 0.148 0.000 1.052 273 N HN 0.577 nan 8.380 nan 0.000 0.446 274 Q N 0.507 120.355 119.800 0.080 0.000 2.309 274 Q HA 0.536 4.876 4.340 -0.000 0.000 0.264 274 Q C -1.613 174.435 176.000 0.080 0.000 1.008 274 Q CA -0.716 55.077 55.803 -0.017 0.000 0.853 274 Q CB 2.805 31.407 28.738 -0.227 0.000 1.314 274 Q HN 0.093 nan 8.270 nan 0.000 0.448 275 L N 2.398 123.672 121.223 0.084 0.000 2.404 275 L HA 0.588 4.928 4.340 -0.000 0.000 0.272 275 L C -1.727 175.194 176.870 0.085 0.000 0.980 275 L CA -0.563 54.364 54.840 0.145 0.000 0.836 275 L CB 1.906 44.083 42.059 0.198 0.000 1.238 275 L HN 0.445 nan 8.230 nan 0.000 0.408 276 V N 5.478 125.428 119.914 0.060 0.000 2.876 276 V HA 0.738 4.857 4.120 -0.000 0.000 0.312 276 V C -0.387 175.776 176.094 0.114 0.000 1.085 276 V CA -0.540 61.749 62.300 -0.017 0.000 0.945 276 V CB 2.022 33.700 31.823 -0.242 0.000 1.017 276 V HN 0.901 nan 8.190 nan 0.000 0.428 277 M N 3.454 123.152 119.600 0.163 0.000 2.386 277 M HA 0.714 5.194 4.480 -0.000 0.000 0.293 277 M C -1.125 175.371 176.300 0.327 0.000 1.120 277 M CA -0.162 55.317 55.300 0.297 0.000 0.909 277 M CB 1.486 34.289 32.600 0.337 0.000 1.661 277 M HN 0.535 nan 8.290 nan 0.000 0.452 278 C N 5.930 125.474 119.300 0.407 0.000 2.273 278 C HA 0.812 5.272 4.460 -0.000 0.000 0.328 278 C C -2.151 173.070 174.990 0.384 0.000 1.275 278 C CA -1.338 57.835 59.018 0.259 0.000 1.704 278 C CB 0.708 28.395 27.740 -0.089 0.000 2.326 278 C HN 0.779 nan 8.230 nan 0.000 0.517 279 P HA 0.162 nan 4.420 nan 0.000 0.274 279 P C 0.622 178.179 177.300 0.428 0.000 1.231 279 P CA 0.288 63.704 63.100 0.527 0.000 0.790 279 P CB 0.714 32.767 31.700 0.588 0.000 0.951 280 T N 0.221 114.970 114.554 0.326 0.000 2.746 280 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 280 T C 0.489 175.130 174.700 -0.099 0.000 1.039 280 T CA 1.444 63.602 62.100 0.097 0.000 1.142 280 T CB -0.357 68.472 68.868 -0.064 0.000 0.866 280 T HN 0.530 nan 8.240 nan 0.000 0.444 281 E N 1.539 121.520 120.200 -0.365 0.000 1.941 281 E HA 0.148 4.498 4.350 -0.000 0.000 0.275 281 E C -0.264 176.434 176.600 0.163 0.000 1.113 281 E CA -0.309 56.007 56.400 -0.140 0.000 0.878 281 E CB 0.324 29.957 29.700 -0.111 0.000 1.070 281 E HN 0.682 nan 8.360 nan 0.000 0.399 282 Y N 1.770 122.038 120.300 -0.053 0.000 2.467 282 Y HA 0.270 4.820 4.550 -0.000 0.000 0.250 282 Y C -0.236 175.047 175.900 -1.028 0.000 1.155 282 Y CA -1.081 56.864 58.100 -0.259 0.000 1.249 282 Y CB -0.124 38.104 38.460 -0.386 0.000 1.146 282 Y HN 0.322 nan 8.280 nan 0.000 0.524 283 N N -1.757 116.265 118.700 -1.129 0.000 2.710 283 N HA 0.165 4.905 4.740 -0.000 0.000 0.257 283 N C -0.030 175.102 175.510 -0.629 0.000 1.327 283 N CA -1.045 51.130 53.050 -1.457 0.000 0.861 283 N CB 1.470 39.400 38.487 -0.927 0.000 1.532 283 N HN -0.048 nan 8.380 nan 0.000 0.499 284 K N 0.100 120.313 120.400 -0.311 0.000 2.044 284 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 284 K C 1.474 178.006 176.600 -0.112 0.000 1.049 284 K CA 2.272 58.481 56.287 -0.130 0.000 0.927 284 K CB -0.281 31.980 32.500 -0.398 0.000 0.713 284 K HN 0.682 nan 8.250 nan 0.000 0.443 285 S N -1.053 114.581 115.700 -0.111 0.000 2.481 285 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 285 S C 1.340 176.034 174.600 0.157 0.000 0.996 285 S CA 0.395 58.600 58.200 0.008 0.000 0.942 285 S CB -0.280 62.936 63.200 0.026 0.000 0.768 285 S HN 0.439 nan 8.310 nan 0.000 0.520 286 W N 2.334 123.473 121.300 -0.268 0.000 3.197 286 W HA 0.519 5.178 4.660 -0.001 0.000 0.274 286 W C 0.870 177.273 176.519 -0.192 0.000 1.297 286 W CA -1.221 55.946 57.345 -0.295 0.000 1.662 286 W CB -0.784 28.352 29.460 -0.540 0.000 1.106 286 W HN 0.135 nan 8.180 nan 0.000 0.663 287 S N 1.259 117.036 115.700 0.128 0.000 2.603 287 S HA 0.068 4.537 4.470 -0.000 0.000 0.268 287 S C 0.111 174.799 174.600 0.146 0.000 1.317 287 S CA -0.325 57.994 58.200 0.198 0.000 1.012 287 S CB 0.572 64.035 63.200 0.439 0.000 0.926 287 S HN 0.013 nan 8.310 nan 0.000 0.539 288 N N 1.638 120.434 118.700 0.160 0.000 2.546 288 N HA 0.349 5.089 4.740 -0.000 0.000 0.238 288 N C -2.174 173.463 175.510 0.212 0.000 0.984 288 N CA -2.277 50.858 53.050 0.142 0.000 0.935 288 N CB 1.176 39.714 38.487 0.086 0.000 1.122 288 N HN 0.101 nan 8.380 nan 0.000 0.510 289 P HA -0.052 nan 4.420 nan 0.000 0.217 289 P C -0.015 177.384 177.300 0.165 0.000 1.148 289 P CA 1.387 64.681 63.100 0.324 0.000 0.828 289 P CB 0.268 32.188 31.700 0.366 0.000 0.783 290 N N -1.393 117.380 118.700 0.121 0.000 2.336 290 N HA 0.138 4.878 4.740 -0.000 0.000 0.189 290 N C 0.938 176.484 175.510 0.060 0.000 1.113 290 N CA -0.142 52.952 53.050 0.074 0.000 0.858 290 N CB 0.156 38.678 38.487 0.059 0.000 0.970 290 N HN 0.110 nan 8.380 nan 0.000 0.471 291 G N -0.245 108.603 108.800 0.080 0.000 2.521 291 G HA2 0.173 4.132 3.960 -0.000 0.000 0.323 291 G HA3 0.173 4.132 3.960 -0.000 0.000 0.323 291 G C -0.003 174.942 174.900 0.075 0.000 1.211 291 G CA -0.637 44.508 45.100 0.075 0.000 0.979 291 G HN 0.183 nan 8.290 nan 0.000 0.490 292 N N -1.175 117.565 118.700 0.067 0.000 2.270 292 N HA 0.048 4.788 4.740 -0.000 0.000 0.198 292 N C 0.999 176.534 175.510 0.042 0.000 1.117 292 N CA -0.290 52.779 53.050 0.032 0.000 0.845 292 N CB 0.336 38.819 38.487 -0.007 0.000 0.980 292 N HN 0.566 nan 8.380 nan 0.000 0.486 293 Y N 1.674 121.977 120.300 0.006 0.000 2.070 293 Y HA -0.184 4.366 4.550 -0.000 0.000 0.280 293 Y C 1.793 177.700 175.900 0.012 0.000 1.148 293 Y CA 1.599 59.706 58.100 0.011 0.000 1.125 293 Y CB -0.099 38.389 38.460 0.046 0.000 0.975 293 Y HN 0.014 nan 8.280 nan 0.000 0.492 294 L N -0.601 120.771 121.223 0.248 0.000 2.027 294 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 294 L C 2.634 179.473 176.870 -0.052 0.000 1.074 294 L CA 1.815 56.735 54.840 0.134 0.000 0.745 294 L CB -1.083 41.062 42.059 0.142 0.000 0.898 294 L HN 0.409 nan 8.230 nan 0.000 0.433 295 T N -4.268 110.244 114.554 -0.069 0.000 2.746 295 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 295 T C 1.827 176.459 174.700 -0.114 0.000 1.039 295 T CA 1.786 63.826 62.100 -0.101 0.000 1.142 295 T CB -0.864 67.948 68.868 -0.094 0.000 0.866 295 T HN 0.177 nan 8.240 nan 0.000 0.444 296 T N 2.412 116.885 114.554 -0.134 0.000 2.699 296 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 296 T C 1.880 176.464 174.700 -0.193 0.000 1.036 296 T CA 1.447 63.446 62.100 -0.169 0.000 1.147 296 T CB -0.564 68.178 68.868 -0.210 0.000 0.862 296 T HN 0.306 nan 8.240 nan 0.000 0.446 297 L N 0.356 121.434 121.223 -0.242 0.000 2.056 297 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 297 L C 3.055 179.866 176.870 -0.100 0.000 1.078 297 L CA 1.388 56.112 54.840 -0.192 0.000 0.749 297 L CB -1.057 40.887 42.059 -0.192 0.000 0.901 297 L HN 0.369 nan 8.230 nan 0.000 0.433 298 G N -0.366 108.379 108.800 -0.090 0.000 2.442 298 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 298 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 298 G C 1.145 176.009 174.900 -0.060 0.000 1.141 298 G CA 0.910 45.969 45.100 -0.068 0.000 0.763 298 G HN 0.308 nan 8.290 nan 0.000 0.554 299 D N 0.181 120.538 120.400 -0.073 0.000 2.137 299 D HA 0.007 4.647 4.640 -0.000 0.000 0.202 299 D C 2.390 178.657 176.300 -0.055 0.000 0.970 299 D CA 0.727 54.690 54.000 -0.062 0.000 0.837 299 D CB 0.028 40.787 40.800 -0.068 0.000 0.981 299 D HN 0.121 nan 8.370 nan 0.000 0.475 300 K N 0.151 120.508 120.400 -0.070 0.000 2.284 300 K HA 0.164 4.484 4.320 -0.000 0.000 0.198 300 K C 0.872 177.448 176.600 -0.040 0.000 1.048 300 K CA -0.105 56.144 56.287 -0.064 0.000 0.987 300 K CB 0.300 32.744 32.500 -0.094 0.000 0.800 300 K HN 0.173 nan 8.250 nan 0.000 0.486 301 L N 3.284 124.488 121.223 -0.031 0.000 2.361 301 L HA 0.046 4.385 4.340 -0.000 0.000 0.278 301 L C -0.045 176.838 176.870 0.021 0.000 1.113 301 L CA -0.399 54.444 54.840 0.005 0.000 0.849 301 L CB 0.170 42.243 42.059 0.024 0.000 1.155 301 L HN 0.070 nan 8.230 nan 0.000 0.452 302 N N 5.919 124.639 118.700 0.034 0.000 2.151 302 N HA -0.100 4.640 4.740 -0.000 0.000 0.265 302 N C -1.486 174.055 175.510 0.051 0.000 1.254 302 N CA -0.746 52.328 53.050 0.041 0.000 0.823 302 N CB 0.199 38.718 38.487 0.053 0.000 1.061 302 N HN 0.375 nan 8.380 nan 0.000 0.472 303 P HA -0.119 nan 4.420 nan 0.000 0.221 303 P C 0.791 178.136 177.300 0.075 0.000 1.145 303 P CA 1.179 64.310 63.100 0.051 0.000 0.795 303 P CB 0.110 31.833 31.700 0.038 0.000 0.775 304 S N -1.469 114.279 115.700 0.082 0.000 2.528 304 S HA 0.067 4.537 4.470 -0.000 0.000 0.219 304 S C 0.923 175.599 174.600 0.126 0.000 0.985 304 S CA -0.216 58.047 58.200 0.105 0.000 0.914 304 S CB -0.951 62.307 63.200 0.097 0.000 0.776 304 S HN 0.031 nan 8.310 nan 0.000 0.526 305 I N 3.018 123.658 120.570 0.117 0.000 2.416 305 I HA 0.189 4.359 4.170 -0.000 0.000 0.288 305 I C 0.194 176.395 176.117 0.140 0.000 1.051 305 I CA -0.537 60.840 61.300 0.129 0.000 1.375 305 I CB 0.673 38.749 38.000 0.126 0.000 1.407 305 I HN 0.157 nan 8.210 nan 0.000 0.516 306 Q N 6.335 126.219 119.800 0.140 0.000 2.340 306 Q HA 0.500 4.840 4.340 -0.000 0.000 0.249 306 Q C -0.498 175.593 176.000 0.152 0.000 0.957 306 Q CA -0.143 55.764 55.803 0.174 0.000 0.882 306 Q CB 2.136 30.966 28.738 0.154 0.000 1.235 306 Q HN 0.545 nan 8.270 nan 0.000 0.439 307 I N 2.616 123.311 120.570 0.209 0.000 2.418 307 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 307 I C -0.001 176.299 176.117 0.304 0.000 1.008 307 I CA -0.434 61.001 61.300 0.225 0.000 1.104 307 I CB 1.300 39.414 38.000 0.191 0.000 1.264 307 I HN 0.369 nan 8.210 nan 0.000 0.438 308 M N 5.402 125.183 119.600 0.302 0.000 2.227 308 M HA 0.350 4.830 4.480 -0.000 0.000 0.316 308 M C -0.822 175.779 176.300 0.501 0.000 1.144 308 M CA 0.095 55.618 55.300 0.372 0.000 1.121 308 M CB 1.592 34.360 32.600 0.279 0.000 1.440 308 M HN 0.563 nan 8.290 nan 0.000 0.473 309 W N 0.880 122.285 121.300 0.174 0.000 3.827 309 W HA 0.155 4.815 4.660 -0.000 0.000 0.307 309 W C -0.361 176.208 176.519 0.084 0.000 1.204 309 W CA -0.585 56.840 57.345 0.132 0.000 1.250 309 W CB 1.660 31.220 29.460 0.168 0.000 1.281 309 W HN 0.807 nan 8.180 nan 0.000 0.494 310 T N 1.374 115.634 114.554 -0.491 0.000 3.086 310 T HA 0.489 4.839 4.350 -0.000 0.000 0.250 310 T C 0.747 175.182 174.700 -0.442 0.000 1.074 310 T CA 0.987 62.840 62.100 -0.411 0.000 0.988 310 T CB 0.560 69.095 68.868 -0.554 0.000 0.988 310 T HN 1.204 nan 8.240 nan 0.000 0.530 311 G N 1.131 109.467 108.800 -0.772 0.000 2.342 311 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.220 311 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.220 311 G C -0.397 174.327 174.900 -0.292 0.000 1.243 311 G CA -0.007 44.943 45.100 -0.250 0.000 1.083 311 G HN 0.142 nan 8.290 nan 0.000 0.500 312 D N 0.891 121.236 120.400 -0.092 0.000 2.269 312 D HA 0.085 4.725 4.640 -0.000 0.000 0.208 312 D C 1.447 177.621 176.300 -0.211 0.000 0.963 312 D CA 1.200 55.131 54.000 -0.115 0.000 0.864 312 D CB 0.151 40.918 40.800 -0.056 0.000 0.936 312 D HN 0.436 nan 8.370 nan 0.000 0.505 313 R N -0.887 119.460 120.500 -0.254 0.000 2.855 313 R HA 0.335 4.674 4.340 -0.000 0.000 0.266 313 R C 1.117 177.135 176.300 -0.469 0.000 1.034 313 R CA -0.738 55.187 56.100 -0.291 0.000 0.944 313 R CB 1.530 31.739 30.300 -0.152 0.000 1.219 313 R HN -0.274 nan 8.270 nan 0.000 0.474 314 V N 1.154 120.698 119.914 -0.616 0.000 2.252 314 V HA -0.157 3.962 4.120 -0.000 0.000 0.249 314 V C 1.109 176.771 176.094 -0.720 0.000 1.056 314 V CA 1.658 63.465 62.300 -0.821 0.000 1.022 314 V CB -0.219 30.936 31.823 -1.114 0.000 0.641 314 V HN 0.463 nan 8.190 nan 0.000 0.445 315 I N 0.962 121.137 120.570 -0.659 0.000 2.339 315 I HA 0.580 4.749 4.170 -0.000 0.000 0.290 315 I C -0.120 175.777 176.117 -0.368 0.000 0.994 315 I CA 0.293 61.228 61.300 -0.608 0.000 1.191 315 I CB 0.681 38.275 38.000 -0.677 0.000 1.343 315 I HN 0.424 nan 8.210 nan 0.000 0.458 316 S N 4.046 119.580 115.700 -0.276 0.000 2.595 316 S HA 0.525 4.995 4.470 -0.000 0.000 0.270 316 S C -1.481 173.260 174.600 0.236 0.000 1.145 316 S CA -1.051 57.170 58.200 0.036 0.000 0.825 316 S CB 2.344 65.541 63.200 -0.004 0.000 1.107 316 S HN 0.420 nan 8.310 nan 0.000 0.461 317 D N 0.722 121.297 120.400 0.291 0.000 2.277 317 D HA 0.527 5.167 4.640 -0.000 0.000 0.250 317 D C -0.224 176.159 176.300 0.138 0.000 1.032 317 D CA -0.443 53.717 54.000 0.267 0.000 0.947 317 D CB 0.730 41.638 40.800 0.180 0.000 1.159 317 D HN 0.505 nan 8.370 nan 0.000 0.460 318 I N 1.497 122.107 120.570 0.067 0.000 2.315 318 I HA 0.163 4.332 4.170 -0.000 0.000 0.291 318 I C 0.981 177.161 176.117 0.106 0.000 1.006 318 I CA -0.453 60.921 61.300 0.123 0.000 1.265 318 I CB 0.181 38.296 38.000 0.192 0.000 1.387 318 I HN 0.284 nan 8.210 nan 0.000 0.475 319 T N 2.778 117.408 114.554 0.125 0.000 2.952 319 T HA 0.435 4.785 4.350 -0.000 0.000 0.286 319 T C 1.124 175.895 174.700 0.119 0.000 1.024 319 T CA -0.725 61.439 62.100 0.107 0.000 1.029 319 T CB 2.268 71.193 68.868 0.095 0.000 1.094 319 T HN 0.648 nan 8.240 nan 0.000 0.515 320 R N 0.437 120.995 120.500 0.097 0.000 2.080 320 R HA -0.143 4.196 4.340 -0.000 0.000 0.236 320 R C 1.471 177.837 176.300 0.109 0.000 1.137 320 R CA 2.174 58.330 56.100 0.093 0.000 0.943 320 R CB -0.607 29.736 30.300 0.072 0.000 0.846 320 R HN 0.748 nan 8.270 nan 0.000 0.431 321 D N -0.573 119.892 120.400 0.108 0.000 2.104 321 D HA -0.133 4.506 4.640 -0.000 0.000 0.194 321 D C 1.754 178.161 176.300 0.177 0.000 0.994 321 D CA 1.694 55.772 54.000 0.129 0.000 0.830 321 D CB -0.699 40.165 40.800 0.107 0.000 0.959 321 D HN 0.534 nan 8.370 nan 0.000 0.452 322 G N 0.760 109.662 108.800 0.169 0.000 2.440 322 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.218 322 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.218 322 G C 1.748 176.828 174.900 0.300 0.000 1.154 322 G CA 0.401 45.637 45.100 0.227 0.000 0.767 322 G HN 0.332 nan 8.290 nan 0.000 0.552 323 I N 0.333 121.042 120.570 0.233 0.000 2.500 323 I HA -0.053 4.116 4.170 -0.000 0.000 0.252 323 I C 2.896 179.086 176.117 0.123 0.000 1.142 323 I CA 1.188 62.602 61.300 0.189 0.000 1.451 323 I CB 0.032 38.137 38.000 0.174 0.000 1.093 323 I HN 0.277 nan 8.210 nan 0.000 0.430 324 S N 0.057 115.840 115.700 0.139 0.000 2.368 324 S HA -0.291 4.178 4.470 -0.000 0.000 0.224 324 S C 1.902 176.573 174.600 0.118 0.000 1.029 324 S CA 1.351 59.611 58.200 0.101 0.000 0.988 324 S CB -0.623 62.638 63.200 0.101 0.000 0.838 324 S HN 0.672 nan 8.310 nan 0.000 0.462 325 W N 1.155 122.450 121.300 -0.009 0.000 2.358 325 W HA -0.063 4.597 4.660 -0.000 0.000 0.303 325 W C 1.899 178.344 176.519 -0.123 0.000 1.208 325 W CA 1.247 58.577 57.345 -0.024 0.000 1.274 325 W CB -0.383 29.101 29.460 0.040 0.000 1.138 325 W HN 0.391 nan 8.180 nan 0.000 0.515 326 I N 1.422 122.090 120.570 0.163 0.000 2.286 326 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 326 I C 1.860 177.781 176.117 -0.327 0.000 1.104 326 I CA 1.811 62.915 61.300 -0.326 0.000 1.397 326 I CB -0.926 36.387 38.000 -1.145 0.000 1.072 326 I HN -0.093 nan 8.210 nan 0.000 0.417 327 N N 0.826 119.418 118.700 -0.181 0.000 2.149 327 N HA -0.232 4.508 4.740 -0.000 0.000 0.188 327 N C 1.835 177.259 175.510 -0.142 0.000 1.019 327 N CA 1.344 54.319 53.050 -0.125 0.000 0.857 327 N CB -0.378 38.080 38.487 -0.047 0.000 0.997 327 N HN 0.529 nan 8.380 nan 0.000 0.426 328 E N 0.323 120.417 120.200 -0.178 0.000 2.274 328 E HA -0.051 4.298 4.350 -0.000 0.000 0.194 328 E C 1.497 177.955 176.600 -0.237 0.000 0.996 328 E CA 0.537 56.824 56.400 -0.188 0.000 0.840 328 E CB 0.229 29.810 29.700 -0.199 0.000 0.772 328 E HN 0.313 nan 8.360 nan 0.000 0.491 329 R N -0.082 120.225 120.500 -0.322 0.000 2.128 329 R HA 0.076 4.416 4.340 -0.000 0.000 0.211 329 R C 2.451 178.634 176.300 -0.195 0.000 1.067 329 R CA 0.888 56.806 56.100 -0.303 0.000 1.010 329 R CB -0.008 30.027 30.300 -0.441 0.000 0.922 329 R HN 0.251 nan 8.270 nan 0.000 0.457 330 I N -2.104 118.359 120.570 -0.178 0.000 3.603 330 I HA 0.158 4.328 4.170 -0.000 0.000 0.297 330 I C -0.248 175.829 176.117 -0.067 0.000 1.269 330 I CA 0.085 61.323 61.300 -0.103 0.000 1.361 330 I CB 0.429 38.381 38.000 -0.080 0.000 1.063 330 I HN -0.095 nan 8.210 nan 0.000 0.448 331 K N 2.053 122.406 120.400 -0.078 0.000 3.339 331 K HA -0.167 4.153 4.320 -0.000 0.000 0.299 331 K C -0.253 176.335 176.600 -0.019 0.000 1.270 331 K CA 1.183 57.440 56.287 -0.051 0.000 0.875 331 K CB -1.778 30.695 32.500 -0.046 0.000 1.298 331 K HN 0.862 nan 8.250 nan 0.000 0.485 332 R N -1.976 118.518 120.500 -0.010 0.000 2.733 332 R HA 0.536 4.876 4.340 -0.000 0.000 0.272 332 R C -3.281 173.037 176.300 0.031 0.000 1.029 332 R CA -1.935 54.180 56.100 0.025 0.000 0.888 332 R CB 1.191 31.524 30.300 0.055 0.000 1.251 332 R HN -0.303 nan 8.270 nan 0.000 0.464 333 P HA 0.151 nan 4.420 nan 0.000 0.276 333 P C -0.507 176.861 177.300 0.115 0.000 1.243 333 P CA -0.120 63.020 63.100 0.067 0.000 0.768 333 P CB 1.081 32.821 31.700 0.066 0.000 0.856 334 A N 3.916 126.799 122.820 0.106 0.000 2.520 334 A HA 0.022 4.342 4.320 -0.000 0.000 0.235 334 A C -0.579 177.168 177.584 0.271 0.000 1.065 334 A CA 0.173 52.317 52.037 0.178 0.000 0.764 334 A CB -0.526 18.556 19.000 0.136 0.000 1.002 334 A HN 0.630 nan 8.150 nan 0.000 0.502 335 Y N 3.928 124.355 120.300 0.211 0.000 2.595 335 Y HA 0.348 4.897 4.550 -0.001 0.000 0.336 335 Y C -0.087 175.937 175.900 0.208 0.000 0.996 335 Y CA -1.149 57.077 58.100 0.210 0.000 1.260 335 Y CB 0.313 38.891 38.460 0.197 0.000 1.108 335 Y HN 0.487 nan 8.280 nan 0.000 0.509 336 I N 5.857 126.576 120.570 0.249 0.000 2.587 336 I HA -0.187 3.983 4.170 -0.000 0.000 0.284 336 I C -0.070 176.083 176.117 0.060 0.000 1.134 336 I CA 0.028 61.407 61.300 0.133 0.000 1.410 336 I CB -0.044 37.896 38.000 -0.099 0.000 1.392 336 I HN 0.702 nan 8.210 nan 0.000 0.545 337 W N 9.345 130.594 121.300 -0.086 0.000 2.295 337 W HA 0.179 4.838 4.660 -0.001 0.000 0.333 337 W C -1.109 175.291 176.519 -0.199 0.000 0.990 337 W CA -1.564 55.676 57.345 -0.174 0.000 1.453 337 W CB 0.862 30.171 29.460 -0.252 0.000 1.263 337 W HN 0.559 nan 8.180 nan 0.000 0.380 338 W N 7.834 129.018 121.300 -0.193 0.000 2.358 338 W HA 0.225 4.885 4.660 -0.000 0.000 0.307 338 W C 0.421 176.945 176.519 0.009 0.000 1.203 338 W CA -0.598 56.644 57.345 -0.172 0.000 1.279 338 W CB 0.480 29.739 29.460 -0.335 0.000 1.264 338 W HN 0.246 nan 8.180 nan 0.000 0.474 339 N N 6.621 125.154 118.700 -0.278 0.000 3.243 339 N HA 0.055 4.795 4.740 -0.000 0.000 0.310 339 N C -1.534 173.619 175.510 -0.595 0.000 1.313 339 N CA 0.267 53.105 53.050 -0.355 0.000 1.204 339 N CB -0.663 37.596 38.487 -0.381 0.000 1.483 339 N HN 0.304 nan 8.380 nan 0.000 0.553 340 F N 0.689 120.059 119.950 -0.967 0.000 2.615 340 F HA 0.365 4.892 4.527 -0.000 0.000 0.312 340 F C -2.259 173.205 175.800 -0.560 0.000 1.119 340 F CA -1.811 55.632 58.000 -0.928 0.000 0.979 340 F CB 2.471 40.534 39.000 -1.561 0.000 1.266 340 F HN -0.064 nan 8.300 nan 0.000 0.444 341 P HA 0.051 nan 4.420 nan 0.000 0.258 341 P C 0.232 177.124 177.300 -0.680 0.000 1.416 341 P CA 0.272 62.482 63.100 -1.483 0.000 0.927 341 P CB 0.366 31.341 31.700 -1.208 0.000 1.444 342 V N 0.834 120.509 119.914 -0.399 0.000 2.877 342 V HA -0.133 3.987 4.120 -0.000 0.000 0.294 342 V C 1.069 177.020 176.094 -0.239 0.000 1.280 342 V CA 1.609 63.775 62.300 -0.223 0.000 1.372 342 V CB 0.022 31.809 31.823 -0.059 0.000 0.867 342 V HN 0.180 nan 8.190 nan 0.000 0.513 343 S N 2.325 117.874 115.700 -0.251 0.000 2.900 343 S HA 0.174 4.644 4.470 -0.000 0.000 0.253 343 S C 0.936 175.372 174.600 -0.274 0.000 1.029 343 S CA 0.185 58.187 58.200 -0.330 0.000 1.096 343 S CB -0.056 62.989 63.200 -0.259 0.000 1.067 343 S HN 1.102 nan 8.310 nan 0.000 0.610 344 D N 1.043 121.389 120.400 -0.089 0.000 2.384 344 D HA -0.160 4.480 4.640 -0.000 0.000 0.222 344 D C 0.975 177.320 176.300 0.076 0.000 0.976 344 D CA 0.852 54.869 54.000 0.029 0.000 0.915 344 D CB -0.497 40.406 40.800 0.171 0.000 0.896 344 D HN 0.748 nan 8.370 nan 0.000 0.523 345 Y N -1.154 119.157 120.300 0.018 0.000 2.500 345 Y HA 0.389 4.939 4.550 -0.000 0.000 0.246 345 Y C 0.479 176.404 175.900 0.041 0.000 1.146 345 Y CA -0.672 57.438 58.100 0.016 0.000 1.230 345 Y CB 0.200 38.687 38.460 0.046 0.000 1.214 345 Y HN -0.032 nan 8.280 nan 0.000 0.526 346 V N -1.499 118.142 119.914 -0.454 0.000 2.562 346 V HA 0.477 4.596 4.120 -0.000 0.000 0.274 346 V C 0.705 176.794 176.094 -0.007 0.000 1.075 346 V CA -0.723 61.450 62.300 -0.213 0.000 1.204 346 V CB 0.287 31.883 31.823 -0.378 0.000 1.478 346 V HN 0.265 nan 8.190 nan 0.000 0.622 347 R N 1.349 121.888 120.500 0.064 0.000 2.293 347 R HA -0.052 4.288 4.340 -0.000 0.000 0.219 347 R C 1.177 177.659 176.300 0.303 0.000 1.091 347 R CA 1.480 57.662 56.100 0.138 0.000 1.004 347 R CB 0.057 30.446 30.300 0.148 0.000 0.865 347 R HN 0.882 nan 8.270 nan 0.000 0.469 348 D N -1.225 119.364 120.400 0.315 0.000 2.339 348 D HA -0.029 4.610 4.640 -0.000 0.000 0.217 348 D C 0.254 176.832 176.300 0.464 0.000 1.050 348 D CA 0.256 54.477 54.000 0.367 0.000 0.856 348 D CB -0.047 40.837 40.800 0.140 0.000 0.922 348 D HN 0.177 nan 8.370 nan 0.000 0.518 349 H N 0.111 119.353 119.070 0.286 0.000 2.529 349 H HA 0.428 4.984 4.556 -0.000 0.000 0.348 349 H C -0.201 175.035 175.328 -0.152 0.000 1.152 349 H CA -0.815 55.325 56.048 0.153 0.000 1.202 349 H CB 2.357 32.140 29.762 0.035 0.000 1.562 349 H HN -0.087 nan 8.280 nan 0.000 0.515 350 L N 3.496 124.518 121.223 -0.335 0.000 2.307 350 L HA 0.295 4.635 4.340 -0.000 0.000 0.282 350 L C -0.070 176.668 176.870 -0.219 0.000 1.051 350 L CA -0.646 53.900 54.840 -0.491 0.000 0.804 350 L CB 1.234 42.799 42.059 -0.823 0.000 1.197 350 L HN 0.346 nan 8.230 nan 0.000 0.431 351 L N 5.816 126.920 121.223 -0.198 0.000 2.360 351 L HA 0.323 4.662 4.340 -0.000 0.000 0.265 351 L C 0.252 177.092 176.870 -0.050 0.000 1.066 351 L CA -0.079 54.698 54.840 -0.105 0.000 0.929 351 L CB 0.447 42.368 42.059 -0.229 0.000 1.306 351 L HN 0.648 nan 8.230 nan 0.000 0.434 352 L N 1.308 122.558 121.223 0.044 0.000 2.910 352 L HA 0.346 4.685 4.340 -0.000 0.000 0.252 352 L C 1.351 178.464 176.870 0.405 0.000 1.195 352 L CA -0.282 54.642 54.840 0.140 0.000 1.003 352 L CB 0.308 42.386 42.059 0.031 0.000 1.328 352 L HN 0.553 nan 8.230 nan 0.000 0.540 353 G N 0.936 109.956 108.800 0.366 0.000 2.653 353 G HA2 0.318 4.278 3.960 -0.000 0.000 0.265 353 G HA3 0.318 4.278 3.960 -0.000 0.000 0.265 353 G C -2.407 172.628 174.900 0.226 0.000 1.237 353 G CA -0.801 44.442 45.100 0.239 0.000 0.946 353 G HN -0.100 nan 8.290 nan 0.000 0.522 354 P HA 0.141 nan 4.420 nan 0.000 0.270 354 P C -0.367 176.982 177.300 0.081 0.000 1.223 354 P CA -0.266 62.668 63.100 -0.278 0.000 0.785 354 P CB 0.919 31.977 31.700 -1.070 0.000 0.923 355 V N 4.102 124.156 119.914 0.233 0.000 2.406 355 V HA 0.348 4.468 4.120 -0.000 0.000 0.272 355 V C -0.017 176.209 176.094 0.220 0.000 1.043 355 V CA 0.325 62.776 62.300 0.251 0.000 0.915 355 V CB -0.573 31.493 31.823 0.405 0.000 0.988 355 V HN 0.646 nan 8.190 nan 0.000 0.466 356 Y N 1.928 122.206 120.300 -0.037 0.000 2.764 356 Y HA 0.816 5.365 4.550 -0.001 0.000 0.331 356 Y C 0.715 176.574 175.900 -0.069 0.000 1.280 356 Y CA -0.428 57.637 58.100 -0.058 0.000 1.065 356 Y CB 1.332 39.722 38.460 -0.116 0.000 1.319 356 Y HN 0.761 nan 8.280 nan 0.000 0.453 357 G N 0.620 109.462 108.800 0.070 0.000 2.232 357 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.226 357 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.226 357 G C -0.680 174.183 174.900 -0.061 0.000 0.996 357 G CA -0.065 45.035 45.100 -0.001 0.000 0.626 357 G HN 0.702 nan 8.290 nan 0.000 0.509 358 N N 1.809 120.372 118.700 -0.230 0.000 2.426 358 N HA 0.360 5.099 4.740 -0.000 0.000 0.275 358 N C -0.746 174.724 175.510 -0.067 0.000 1.019 358 N CA -0.402 52.471 53.050 -0.294 0.000 0.941 358 N CB 1.510 39.493 38.487 -0.841 0.000 1.123 358 N HN 0.352 nan 8.380 nan 0.000 0.486 359 D N 0.838 121.257 120.400 0.032 0.000 2.488 359 D HA -0.052 4.588 4.640 -0.000 0.000 0.238 359 D C 0.782 177.168 176.300 0.143 0.000 1.138 359 D CA 0.478 54.530 54.000 0.087 0.000 0.873 359 D CB 0.880 41.727 40.800 0.077 0.000 1.183 359 D HN 0.558 nan 8.370 nan 0.000 0.458 360 T N -0.820 113.808 114.554 0.122 0.000 3.086 360 T HA -0.005 4.345 4.350 -0.000 0.000 0.250 360 T C 1.318 176.009 174.700 -0.015 0.000 1.074 360 T CA 0.477 62.624 62.100 0.079 0.000 0.988 360 T CB -0.137 68.799 68.868 0.113 0.000 0.988 360 T HN 0.411 nan 8.240 nan 0.000 0.530 361 T N -0.001 114.556 114.554 0.005 0.000 3.092 361 T HA 0.325 4.674 4.350 -0.000 0.000 0.258 361 T C 1.249 175.939 174.700 -0.017 0.000 1.031 361 T CA -0.500 61.593 62.100 -0.012 0.000 0.925 361 T CB -0.722 68.151 68.868 0.009 0.000 1.036 361 T HN 0.672 nan 8.240 nan 0.000 0.544 362 I N -1.751 118.810 120.570 -0.016 0.000 3.889 362 I HA 0.686 4.856 4.170 -0.000 0.000 0.332 362 I C 2.010 178.113 176.117 -0.024 0.000 1.493 362 I CA -0.714 60.588 61.300 0.003 0.000 1.158 362 I CB -0.358 37.672 38.000 0.050 0.000 1.117 362 I HN 0.088 nan 8.210 nan 0.000 0.411 363 A N 2.597 125.366 122.820 -0.085 0.000 1.903 363 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 363 A C 2.320 179.869 177.584 -0.058 0.000 1.191 363 A CA 1.930 53.897 52.037 -0.116 0.000 0.638 363 A CB -0.474 18.426 19.000 -0.167 0.000 0.823 363 A HN 0.549 nan 8.150 nan 0.000 0.451 364 K N -0.443 119.935 120.400 -0.036 0.000 2.362 364 K HA -0.061 4.259 4.320 -0.000 0.000 0.200 364 K C 0.735 177.336 176.600 0.001 0.000 1.046 364 K CA 0.966 57.242 56.287 -0.018 0.000 0.952 364 K CB 0.052 32.545 32.500 -0.011 0.000 0.753 364 K HN 0.432 nan 8.250 nan 0.000 0.466 365 E N 0.563 120.771 120.200 0.014 0.000 2.437 365 E HA 0.052 4.402 4.350 -0.000 0.000 0.189 365 E C 0.467 177.103 176.600 0.060 0.000 1.054 365 E CA 0.264 56.686 56.400 0.037 0.000 0.874 365 E CB -0.035 29.694 29.700 0.049 0.000 1.011 365 E HN 0.423 nan 8.360 nan 0.000 0.474 366 M N -2.703 116.930 119.600 0.054 0.000 2.433 366 M HA 0.485 4.965 4.480 -0.000 0.000 0.290 366 M C 0.057 176.382 176.300 0.043 0.000 1.173 366 M CA -0.638 54.711 55.300 0.082 0.000 0.905 366 M CB 2.257 34.938 32.600 0.135 0.000 1.692 366 M HN -0.366 nan 8.290 nan 0.000 0.462 367 S N 1.127 116.863 115.700 0.061 0.000 2.458 367 S HA 0.408 4.877 4.470 -0.000 0.000 0.223 367 S C 0.727 175.283 174.600 -0.074 0.000 1.019 367 S CA 0.617 58.853 58.200 0.060 0.000 0.937 367 S CB 0.177 63.518 63.200 0.235 0.000 0.788 367 S HN 0.960 nan 8.310 nan 0.000 0.511 368 G N 0.009 108.636 108.800 -0.288 0.000 2.660 368 G HA2 0.608 4.568 3.960 -0.000 0.000 0.290 368 G HA3 0.608 4.568 3.960 -0.000 0.000 0.290 368 G C -2.186 172.570 174.900 -0.239 0.000 1.432 368 G CA -0.657 44.140 45.100 -0.505 0.000 0.807 368 G HN 0.117 nan 8.290 nan 0.000 0.485 369 F N 1.270 121.083 119.950 -0.229 0.000 2.617 369 F HA 0.577 5.103 4.527 -0.001 0.000 0.325 369 F C -0.259 175.552 175.800 0.019 0.000 1.179 369 F CA -0.709 57.267 58.000 -0.040 0.000 0.965 369 F CB 2.015 41.026 39.000 0.019 0.000 1.232 369 F HN 0.570 nan 8.300 nan 0.000 0.461 370 V N 1.914 121.776 119.914 -0.086 0.000 2.823 370 V HA 0.746 4.866 4.120 -0.000 0.000 0.312 370 V C -0.656 175.375 176.094 -0.105 0.000 1.072 370 V CA -0.642 61.643 62.300 -0.026 0.000 0.937 370 V CB 1.459 33.252 31.823 -0.050 0.000 1.013 370 V HN 0.733 nan 8.190 nan 0.000 0.430 371 T N 2.588 117.152 114.554 0.017 0.000 2.767 371 T HA 0.358 4.708 4.350 -0.000 0.000 0.288 371 T C -0.158 174.460 174.700 -0.137 0.000 0.963 371 T CA -0.313 61.831 62.100 0.073 0.000 1.019 371 T CB 0.396 69.439 68.868 0.291 0.000 0.923 371 T HN 0.944 nan 8.240 nan 0.000 0.468 372 N N 6.857 125.431 118.700 -0.211 0.000 2.402 372 N HA 0.341 5.081 4.740 -0.000 0.000 0.252 372 N C -2.258 173.191 175.510 -0.100 0.000 1.118 372 N CA -1.808 51.118 53.050 -0.207 0.000 0.945 372 N CB 0.872 39.334 38.487 -0.041 0.000 1.147 372 N HN 0.439 nan 8.380 nan 0.000 0.495 373 P HA 0.211 nan 4.420 nan 0.000 0.284 373 P C -0.151 177.088 177.300 -0.101 0.000 1.292 373 P CA -0.473 62.636 63.100 0.015 0.000 0.800 373 P CB 1.074 32.947 31.700 0.289 0.000 1.188 374 M N 0.190 119.684 119.600 -0.176 0.000 2.198 374 M HA 0.066 4.546 4.480 -0.000 0.000 0.315 374 M C 1.890 177.791 176.300 -0.665 0.000 1.134 374 M CA 0.192 55.260 55.300 -0.386 0.000 1.171 374 M CB 0.012 32.466 32.600 -0.244 0.000 1.413 374 M HN 0.477 nan 8.290 nan 0.000 0.467 375 E N 0.342 119.858 120.200 -1.140 0.000 2.396 375 E HA -0.178 4.172 4.350 -0.000 0.000 0.200 375 E C -0.241 176.146 176.600 -0.356 0.000 1.023 375 E CA 1.053 56.832 56.400 -1.036 0.000 0.857 375 E CB -0.215 28.984 29.700 -0.834 0.000 0.775 375 E HN 0.523 nan 8.360 nan 0.000 0.525 376 H N 0.683 119.696 119.070 -0.094 0.000 3.008 376 H HA 0.306 4.862 4.556 -0.001 0.000 0.268 376 H C 0.961 176.222 175.328 -0.112 0.000 1.323 376 H CA 0.252 56.242 56.048 -0.097 0.000 1.401 376 H CB 1.056 30.709 29.762 -0.182 0.000 1.556 376 H HN 0.256 nan 8.280 nan 0.000 0.502 377 A N 3.665 126.344 122.820 -0.235 0.000 1.869 377 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 377 A C 2.194 179.506 177.584 -0.454 0.000 1.203 377 A CA 1.428 53.016 52.037 -0.748 0.000 0.638 377 A CB -0.016 18.134 19.000 -1.416 0.000 0.831 377 A HN 0.542 nan 8.150 nan 0.000 0.450 378 E N 0.062 120.048 120.200 -0.356 0.000 2.072 378 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 378 E C 2.360 178.812 176.600 -0.246 0.000 0.985 378 E CA 1.308 57.511 56.400 -0.328 0.000 0.801 378 E CB -0.546 28.992 29.700 -0.269 0.000 0.750 378 E HN 0.580 nan 8.360 nan 0.000 0.452 379 S N 1.051 116.649 115.700 -0.168 0.000 2.419 379 S HA -0.083 4.386 4.470 -0.000 0.000 0.233 379 S C 2.081 176.625 174.600 -0.093 0.000 1.016 379 S CA 0.857 58.978 58.200 -0.130 0.000 0.974 379 S CB -0.074 63.048 63.200 -0.130 0.000 0.786 379 S HN 0.138 nan 8.310 nan 0.000 0.492 380 S N 1.139 116.799 115.700 -0.067 0.000 2.481 380 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 380 S C 1.632 176.266 174.600 0.058 0.000 0.996 380 S CA 0.528 58.738 58.200 0.016 0.000 0.942 380 S CB -0.064 63.222 63.200 0.143 0.000 0.768 380 S HN 0.483 nan 8.310 nan 0.000 0.520 381 K N 1.100 121.459 120.400 -0.067 0.000 2.211 381 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 381 K C 1.656 178.361 176.600 0.174 0.000 1.047 381 K CA 0.944 57.189 56.287 -0.069 0.000 0.935 381 K CB -0.298 31.829 32.500 -0.621 0.000 0.728 381 K HN 0.390 nan 8.250 nan 0.000 0.452 382 I N 0.728 121.349 120.570 0.085 0.000 2.142 382 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 382 I C 2.526 178.829 176.117 0.310 0.000 1.078 382 I CA 1.233 62.606 61.300 0.121 0.000 1.343 382 I CB -0.426 37.604 38.000 0.049 0.000 1.046 382 I HN 0.150 nan 8.210 nan 0.000 0.405 383 A N 1.036 124.050 122.820 0.323 0.000 1.873 383 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 383 A C 2.299 180.150 177.584 0.446 0.000 1.186 383 A CA 1.427 53.724 52.037 0.434 0.000 0.616 383 A CB -0.874 18.352 19.000 0.376 0.000 0.823 383 A HN 0.351 nan 8.150 nan 0.000 0.442 384 I N -1.881 118.935 120.570 0.410 0.000 2.151 384 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 384 I C 2.463 178.854 176.117 0.457 0.000 1.080 384 I CA 2.028 63.590 61.300 0.436 0.000 1.339 384 I CB -0.396 37.907 38.000 0.505 0.000 1.039 384 I HN 0.574 nan 8.210 nan 0.000 0.409 385 Y N 0.931 121.469 120.300 0.397 0.000 2.224 385 Y HA -0.288 4.261 4.550 -0.000 0.000 0.289 385 Y C 2.671 178.690 175.900 0.198 0.000 1.146 385 Y CA 1.921 60.163 58.100 0.237 0.000 1.182 385 Y CB 0.003 38.644 38.460 0.301 0.000 0.983 385 Y HN 0.068 nan 8.280 nan 0.000 0.524 386 S N -0.861 115.143 115.700 0.508 0.000 2.362 386 S HA -0.139 4.330 4.470 -0.000 0.000 0.221 386 S C 2.022 176.766 174.600 0.241 0.000 1.032 386 S CA 1.131 59.609 58.200 0.463 0.000 0.973 386 S CB -0.516 62.997 63.200 0.523 0.000 0.849 386 S HN 0.304 nan 8.310 nan 0.000 0.465 387 V N 2.398 122.455 119.914 0.238 0.000 2.392 387 V HA -0.244 3.875 4.120 -0.000 0.000 0.249 387 V C 2.639 178.790 176.094 0.095 0.000 1.059 387 V CA 1.751 64.143 62.300 0.154 0.000 1.051 387 V CB -1.220 30.817 31.823 0.356 0.000 0.658 387 V HN 0.531 nan 8.190 nan 0.000 0.455 388 A N -0.883 121.986 122.820 0.082 0.000 1.908 388 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 388 A C 2.555 180.117 177.584 -0.037 0.000 1.181 388 A CA 2.404 54.436 52.037 -0.009 0.000 0.627 388 A CB -0.783 18.141 19.000 -0.126 0.000 0.818 388 A HN 0.482 nan 8.150 nan 0.000 0.445 389 S N -2.012 113.664 115.700 -0.041 0.000 2.355 389 S HA -0.181 4.289 4.470 -0.000 0.000 0.222 389 S C 1.910 176.520 174.600 0.016 0.000 1.031 389 S CA 1.523 59.733 58.200 0.018 0.000 0.993 389 S CB -0.548 62.745 63.200 0.154 0.000 0.859 389 S HN 0.708 nan 8.310 nan 0.000 0.453 390 Y N 1.768 121.858 120.300 -0.350 0.000 2.207 390 Y HA -0.042 4.508 4.550 -0.000 0.000 0.287 390 Y C 2.130 177.778 175.900 -0.420 0.000 1.156 390 Y CA 1.480 59.163 58.100 -0.696 0.000 1.182 390 Y CB -0.642 37.028 38.460 -1.317 0.000 0.979 390 Y HN 0.286 nan 8.280 nan 0.000 0.521 391 A N 0.061 122.667 122.820 -0.356 0.000 2.030 391 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 391 A C 2.128 179.579 177.584 -0.222 0.000 1.164 391 A CA 0.648 52.455 52.037 -0.383 0.000 0.697 391 A CB -1.322 17.610 19.000 -0.113 0.000 0.827 391 A HN 0.827 nan 8.150 nan 0.000 0.457 392 W N 0.515 121.654 121.300 -0.269 0.000 2.407 392 W HA -0.008 4.652 4.660 -0.000 0.000 0.305 392 W C -0.037 176.323 176.519 -0.265 0.000 1.196 392 W CA 1.591 58.798 57.345 -0.230 0.000 1.311 392 W CB 0.097 29.429 29.460 -0.214 0.000 1.135 392 W HN 0.389 nan 8.180 nan 0.000 0.514 393 N N 0.139 118.792 118.700 -0.078 0.000 2.711 393 N HA 0.134 4.874 4.740 -0.000 0.000 0.263 393 N C -2.012 173.403 175.510 -0.159 0.000 1.667 393 N CA -1.450 51.516 53.050 -0.139 0.000 0.785 393 N CB 0.577 39.089 38.487 0.041 0.000 1.231 393 N HN -0.136 nan 8.380 nan 0.000 0.503 394 P HA -0.058 nan 4.420 nan 0.000 0.222 394 P C 0.957 178.193 177.300 -0.106 0.000 1.147 394 P CA 0.657 63.522 63.100 -0.391 0.000 0.790 394 P CB 0.359 31.618 31.700 -0.734 0.000 0.780 395 A N -0.057 122.702 122.820 -0.101 0.000 2.066 395 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 395 A C 1.791 179.378 177.584 0.004 0.000 1.157 395 A CA 1.270 53.282 52.037 -0.041 0.000 0.670 395 A CB -0.539 18.426 19.000 -0.060 0.000 0.804 395 A HN 0.121 nan 8.150 nan 0.000 0.453 396 K N -1.498 118.913 120.400 0.019 0.000 2.438 396 K HA 0.199 4.519 4.320 -0.000 0.000 0.205 396 K C -0.446 176.211 176.600 0.094 0.000 1.033 396 K CA -0.436 55.874 56.287 0.039 0.000 1.089 396 K CB 0.117 32.628 32.500 0.017 0.000 0.857 396 K HN 0.374 nan 8.250 nan 0.000 0.522 397 Y N 2.691 122.992 120.300 0.001 0.000 2.770 397 Y HA -0.042 4.508 4.550 -0.001 0.000 0.342 397 Y C -0.239 175.701 175.900 0.067 0.000 1.221 397 Y CA -0.469 57.661 58.100 0.050 0.000 1.560 397 Y CB -0.019 38.509 38.460 0.112 0.000 1.213 397 Y HN 0.066 nan 8.280 nan 0.000 0.525 398 D N 4.973 125.091 120.400 -0.469 0.000 2.454 398 D HA 0.145 4.785 4.640 -0.000 0.000 0.225 398 D C 0.697 176.605 176.300 -0.653 0.000 1.081 398 D CA -0.109 53.645 54.000 -0.411 0.000 0.864 398 D CB 1.258 41.981 40.800 -0.128 0.000 1.040 398 D HN 0.730 nan 8.370 nan 0.000 0.517 399 T N 2.539 116.650 114.554 -0.738 0.000 2.607 399 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 399 T C 1.478 175.993 174.700 -0.309 0.000 1.049 399 T CA 1.385 63.145 62.100 -0.568 0.000 1.162 399 T CB -0.312 68.291 68.868 -0.442 0.000 0.863 399 T HN 0.550 nan 8.240 nan 0.000 0.424 400 W N 1.087 122.336 121.300 -0.085 0.000 2.381 400 W HA -0.022 4.638 4.660 -0.001 0.000 0.301 400 W C 2.858 179.458 176.519 0.135 0.000 1.205 400 W CA 0.505 57.861 57.345 0.019 0.000 1.285 400 W CB -0.446 28.987 29.460 -0.045 0.000 1.133 400 W HN 0.192 nan 8.180 nan 0.000 0.521 401 Q N -0.008 119.940 119.800 0.247 0.000 2.167 401 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 401 Q C 1.898 178.020 176.000 0.204 0.000 0.970 401 Q CA 2.290 58.212 55.803 0.199 0.000 0.855 401 Q CB -0.619 28.187 28.738 0.112 0.000 0.911 401 Q HN 0.118 nan 8.270 nan 0.000 0.438 402 T N -0.738 113.927 114.554 0.184 0.000 2.851 402 T HA -0.114 4.235 4.350 -0.000 0.000 0.262 402 T C 0.941 175.845 174.700 0.339 0.000 1.043 402 T CA 0.877 63.149 62.100 0.287 0.000 1.140 402 T CB -0.571 68.484 68.868 0.312 0.000 0.872 402 T HN 0.484 nan 8.240 nan 0.000 0.446 403 W N 2.670 124.027 121.300 0.094 0.000 2.290 403 W HA -0.242 4.418 4.660 -0.000 0.000 0.328 403 W C 2.120 178.665 176.519 0.043 0.000 1.272 403 W CA 1.591 58.970 57.345 0.057 0.000 1.262 403 W CB -0.297 29.150 29.460 -0.021 0.000 1.151 403 W HN 0.164 nan 8.180 nan 0.000 0.473 404 K N -0.644 119.899 120.400 0.238 0.000 2.063 404 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 404 K C 1.616 178.158 176.600 -0.097 0.000 1.048 404 K CA 1.784 58.071 56.287 0.001 0.000 0.928 404 K CB -0.616 31.979 32.500 0.157 0.000 0.713 404 K HN 0.097 nan 8.250 nan 0.000 0.442 405 D N 0.746 121.141 120.400 -0.009 0.000 2.123 405 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 405 D C 1.887 177.943 176.300 -0.407 0.000 0.992 405 D CA 1.459 55.426 54.000 -0.054 0.000 0.833 405 D CB -0.239 40.673 40.800 0.188 0.000 0.954 405 D HN 0.236 nan 8.370 nan 0.000 0.455 406 A N 0.630 123.071 122.820 -0.633 0.000 1.877 406 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 406 A C 2.408 179.667 177.584 -0.542 0.000 1.186 406 A CA 0.951 52.347 52.037 -1.069 0.000 0.620 406 A CB -0.789 17.882 19.000 -0.547 0.000 0.822 406 A HN 0.196 nan 8.150 nan 0.000 0.443 407 I N -1.080 119.223 120.570 -0.445 0.000 2.264 407 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 407 I C 2.699 178.655 176.117 -0.269 0.000 1.111 407 I CA 1.694 62.764 61.300 -0.383 0.000 1.382 407 I CB -0.199 37.484 38.000 -0.528 0.000 1.060 407 I HN 0.336 nan 8.210 nan 0.000 0.418 408 R N -0.007 120.349 120.500 -0.239 0.000 2.189 408 R HA -0.099 4.240 4.340 -0.000 0.000 0.218 408 R C 2.070 178.293 176.300 -0.129 0.000 1.074 408 R CA 1.438 57.446 56.100 -0.153 0.000 0.991 408 R CB -0.020 30.215 30.300 -0.108 0.000 0.883 408 R HN 0.239 nan 8.270 nan 0.000 0.457 409 T N 0.410 114.863 114.554 -0.169 0.000 2.894 409 T HA 0.058 4.408 4.350 -0.000 0.000 0.258 409 T C 1.675 176.351 174.700 -0.041 0.000 1.043 409 T CA 0.917 62.970 62.100 -0.079 0.000 1.141 409 T CB 0.050 68.881 68.868 -0.063 0.000 0.873 409 T HN 0.142 nan 8.240 nan 0.000 0.449 410 I N 0.126 120.639 120.570 -0.095 0.000 2.252 410 I HA 0.008 4.177 4.170 -0.000 0.000 0.245 410 I C 0.688 176.737 176.117 -0.114 0.000 1.102 410 I CA 0.946 62.183 61.300 -0.104 0.000 1.385 410 I CB 0.179 38.077 38.000 -0.169 0.000 1.064 410 I HN 0.112 nan 8.210 nan 0.000 0.414 411 L N 1.271 122.421 121.223 -0.122 0.000 2.625 411 L HA 0.333 4.673 4.340 -0.000 0.000 0.255 411 L C -1.847 174.966 176.870 -0.095 0.000 1.493 411 L CA -1.377 53.396 54.840 -0.111 0.000 0.796 411 L CB 0.515 42.497 42.059 -0.129 0.000 1.064 411 L HN -0.208 nan 8.230 nan 0.000 0.516 412 P HA -0.190 nan 4.420 nan 0.000 0.216 412 P C 1.564 178.830 177.300 -0.057 0.000 1.153 412 P CA 1.782 64.844 63.100 -0.063 0.000 0.858 412 P CB 0.138 31.809 31.700 -0.049 0.000 0.789 413 S N -0.412 115.254 115.700 -0.056 0.000 2.419 413 S HA -0.010 4.460 4.470 -0.000 0.000 0.233 413 S C 1.514 176.083 174.600 -0.050 0.000 1.016 413 S CA 1.071 59.242 58.200 -0.049 0.000 0.974 413 S CB -0.843 62.328 63.200 -0.049 0.000 0.786 413 S HN 0.203 nan 8.310 nan 0.000 0.492 414 A N -0.369 122.413 122.820 -0.063 0.000 3.045 414 A HA 0.869 5.188 4.320 -0.000 0.000 0.244 414 A C 1.255 178.797 177.584 -0.071 0.000 0.917 414 A CA 0.103 52.103 52.037 -0.061 0.000 1.075 414 A CB -0.239 18.719 19.000 -0.070 0.000 1.202 414 A HN 0.512 nan 8.150 nan 0.000 0.486 415 A N 0.503 123.280 122.820 -0.072 0.000 1.902 415 A HA -0.129 4.190 4.320 -0.000 0.000 0.217 415 A C 1.699 179.236 177.584 -0.079 0.000 1.181 415 A CA 1.859 53.840 52.037 -0.093 0.000 0.623 415 A CB -0.330 18.616 19.000 -0.090 0.000 0.818 415 A HN 0.624 nan 8.150 nan 0.000 0.443 416 E N -0.466 119.711 120.200 -0.038 0.000 2.150 416 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 416 E C 1.937 178.545 176.600 0.013 0.000 0.985 416 E CA 1.253 57.650 56.400 -0.004 0.000 0.814 416 E CB -0.127 29.586 29.700 0.022 0.000 0.752 416 E HN 0.633 nan 8.360 nan 0.000 0.466 417 E N 0.716 120.916 120.200 -0.001 0.000 2.072 417 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 417 E C 1.828 178.436 176.600 0.014 0.000 0.985 417 E CA 0.411 56.823 56.400 0.020 0.000 0.801 417 E CB -0.153 29.538 29.700 -0.015 0.000 0.750 417 E HN 0.081 nan 8.360 nan 0.000 0.452 418 L N 1.320 122.515 121.223 -0.047 0.000 2.046 418 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 418 L C 1.796 178.637 176.870 -0.048 0.000 1.077 418 L CA 1.854 56.658 54.840 -0.061 0.000 0.747 418 L CB -0.465 41.516 42.059 -0.131 0.000 0.896 418 L HN 0.109 nan 8.230 nan 0.000 0.432 419 E N -1.232 118.902 120.200 -0.109 0.000 2.038 419 E HA -0.315 4.035 4.350 -0.000 0.000 0.195 419 E C 2.362 179.043 176.600 0.136 0.000 1.000 419 E CA 1.737 58.066 56.400 -0.118 0.000 0.803 419 E CB -0.470 29.192 29.700 -0.063 0.000 0.750 419 E HN 0.716 nan 8.360 nan 0.000 0.448 420 C N 0.405 119.800 119.300 0.159 0.000 2.393 420 C HA -0.216 4.244 4.460 -0.000 0.000 0.276 420 C C 2.478 177.657 174.990 0.314 0.000 1.215 420 C CA 1.022 60.197 59.018 0.262 0.000 1.743 420 C CB -1.250 26.666 27.740 0.294 0.000 2.044 420 C HN 0.493 nan 8.230 nan 0.000 0.464 421 F N 2.151 122.097 119.950 -0.006 0.000 2.069 421 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 421 F C 2.372 178.089 175.800 -0.139 0.000 1.113 421 F CA 2.160 59.950 58.000 -0.351 0.000 1.214 421 F CB -0.998 37.718 39.000 -0.474 0.000 0.978 421 F HN 0.290 nan 8.300 nan 0.000 0.474 422 A N 0.017 122.832 122.820 -0.008 0.000 1.902 422 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 422 A C 2.194 179.891 177.584 0.189 0.000 1.181 422 A CA 1.935 54.001 52.037 0.049 0.000 0.623 422 A CB -0.990 18.135 19.000 0.209 0.000 0.818 422 A HN 0.520 nan 8.150 nan 0.000 0.443 423 M N -0.083 119.672 119.600 0.259 0.000 2.143 423 M HA -0.184 4.296 4.480 -0.000 0.000 0.258 423 M C 1.038 177.204 176.300 -0.223 0.000 1.071 423 M CA 1.756 57.066 55.300 0.018 0.000 1.088 423 M CB -0.632 31.865 32.600 -0.172 0.000 1.360 423 M HN 0.547 nan 8.290 nan 0.000 0.404 424 H N -1.081 118.083 119.070 0.158 0.000 2.487 424 H HA 0.397 4.952 4.556 -0.001 0.000 0.290 424 H C -0.240 175.106 175.328 0.030 0.000 1.081 424 H CA -0.046 56.091 56.048 0.148 0.000 1.116 424 H CB -0.342 29.599 29.762 0.298 0.000 1.560 424 H HN 0.405 nan 8.280 nan 0.000 0.548 425 N N 0.858 119.532 118.700 -0.044 0.000 2.703 425 N HA 0.050 4.790 4.740 -0.000 0.000 0.283 425 N C 0.334 175.827 175.510 -0.028 0.000 1.851 425 N CA 0.159 53.129 53.050 -0.134 0.000 0.826 425 N CB 1.332 39.502 38.487 -0.529 0.000 1.239 425 N HN 0.233 nan 8.380 nan 0.000 0.495 426 S N -1.985 113.758 115.700 0.072 0.000 2.670 426 S HA 0.090 4.559 4.470 -0.000 0.000 0.241 426 S C 0.416 175.104 174.600 0.146 0.000 1.077 426 S CA -0.075 58.197 58.200 0.121 0.000 0.899 426 S CB 0.819 64.085 63.200 0.110 0.000 0.835 426 S HN 0.174 nan 8.310 nan 0.000 0.481 427 D N 0.762 121.242 120.400 0.133 0.000 2.329 427 D HA 0.446 5.086 4.640 -0.000 0.000 0.246 427 D C 0.566 176.905 176.300 0.066 0.000 1.111 427 D CA -0.401 53.662 54.000 0.105 0.000 0.941 427 D CB 0.951 41.809 40.800 0.096 0.000 1.169 427 D HN 0.043 nan 8.370 nan 0.000 0.441 428 L N 1.342 122.535 121.223 -0.049 0.000 2.513 428 L HA 0.358 4.698 4.340 -0.000 0.000 0.222 428 L C 1.371 177.828 176.870 -0.689 0.000 1.096 428 L CA 0.703 55.365 54.840 -0.296 0.000 0.857 428 L CB -0.789 41.216 42.059 -0.089 0.000 1.026 428 L HN 0.740 nan 8.230 nan 0.000 0.469 429 G N -0.219 108.416 108.800 -0.275 0.000 2.846 429 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.660 429 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.660 429 G C -2.574 172.290 174.900 -0.060 0.000 1.464 429 G CA -1.076 43.954 45.100 -0.117 0.000 0.891 429 G HN 0.014 nan 8.290 nan 0.000 0.552 430 P HA 0.273 nan 4.420 nan 0.000 0.264 430 P C 0.095 177.420 177.300 0.042 0.000 1.183 430 P CA 0.589 63.711 63.100 0.037 0.000 0.763 430 P CB 0.452 32.181 31.700 0.048 0.000 0.807 431 N N -0.481 118.259 118.700 0.067 0.000 2.823 431 N HA 0.383 5.123 4.740 -0.000 0.000 0.251 431 N C 0.877 176.420 175.510 0.054 0.000 1.392 431 N CA -0.935 52.168 53.050 0.088 0.000 0.864 431 N CB -0.007 38.595 38.487 0.191 0.000 1.481 431 N HN 0.173 nan 8.380 nan 0.000 0.508 432 G N -1.203 107.583 108.800 -0.023 0.000 2.443 432 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.219 432 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.219 432 G C 0.495 175.303 174.900 -0.154 0.000 1.131 432 G CA 0.689 45.718 45.100 -0.119 0.000 0.775 432 G HN 0.689 nan 8.290 nan 0.000 0.547 433 H N 0.183 119.252 119.070 -0.003 0.000 2.548 433 H HA 0.132 4.688 4.556 -0.001 0.000 0.268 433 H C 2.334 177.683 175.328 0.035 0.000 0.975 433 H CA 0.410 56.418 56.048 -0.066 0.000 1.195 433 H CB 0.012 29.600 29.762 -0.290 0.000 1.397 433 H HN 0.405 nan 8.280 nan 0.000 0.572 434 G N 0.572 109.474 108.800 0.169 0.000 2.155 434 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 434 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 434 G C -0.079 174.933 174.900 0.186 0.000 0.983 434 G CA 0.467 45.651 45.100 0.141 0.000 0.676 434 G HN 0.518 nan 8.290 nan 0.000 0.528 435 Y N 1.863 122.227 120.300 0.106 0.000 2.313 435 Y HA 0.704 5.254 4.550 -0.001 0.000 0.332 435 Y C 0.527 176.473 175.900 0.077 0.000 1.071 435 Y CA -1.007 57.143 58.100 0.082 0.000 1.169 435 Y CB 0.660 39.177 38.460 0.095 0.000 1.192 435 Y HN 0.179 nan 8.280 nan 0.000 0.487 436 R N 5.006 125.272 120.500 -0.390 0.000 2.888 436 R HA 0.611 4.951 4.340 -0.000 0.000 0.266 436 R C -1.025 175.044 176.300 -0.386 0.000 1.020 436 R CA -1.158 54.794 56.100 -0.247 0.000 0.963 436 R CB 1.990 32.231 30.300 -0.099 0.000 1.197 436 R HN 0.685 nan 8.270 nan 0.000 0.481 437 R N 0.778 121.194 120.500 -0.139 0.000 2.725 437 R HA 0.329 4.668 4.340 -0.000 0.000 0.277 437 R C -0.335 176.005 176.300 0.067 0.000 0.987 437 R CA -0.867 55.212 56.100 -0.035 0.000 0.901 437 R CB 1.959 32.276 30.300 0.028 0.000 1.207 437 R HN 0.613 nan 8.270 nan 0.000 0.463 438 E N 1.505 121.784 120.200 0.131 0.000 2.422 438 E HA 0.040 4.389 4.350 -0.000 0.000 0.260 438 E C -0.398 176.251 176.600 0.082 0.000 1.108 438 E CA 0.473 56.919 56.400 0.077 0.000 0.943 438 E CB 0.787 30.503 29.700 0.027 0.000 0.961 438 E HN 0.376 nan 8.360 nan 0.000 0.443 439 E N 0.005 120.255 120.200 0.083 0.000 2.363 439 E HA 0.126 4.476 4.350 -0.000 0.000 0.281 439 E C -1.192 175.483 176.600 0.126 0.000 0.953 439 E CA -0.403 56.060 56.400 0.106 0.000 0.778 439 E CB 1.202 30.980 29.700 0.129 0.000 1.220 439 E HN 0.413 nan 8.360 nan 0.000 0.431 440 S N 3.090 118.881 115.700 0.152 0.000 3.587 440 S HA -0.182 4.288 4.470 -0.000 0.000 0.337 440 S C 0.959 175.640 174.600 0.135 0.000 1.119 440 S CA 0.875 59.236 58.200 0.267 0.000 0.976 440 S CB -0.790 62.637 63.200 0.379 0.000 0.922 440 S HN 0.622 nan 8.310 nan 0.000 0.503 441 M N 1.295 120.922 119.600 0.044 0.000 2.319 441 M HA -0.077 4.402 4.480 -0.000 0.000 0.265 441 M C 2.181 178.459 176.300 -0.035 0.000 1.068 441 M CA 1.837 57.132 55.300 -0.008 0.000 1.118 441 M CB -1.173 31.395 32.600 -0.054 0.000 1.395 441 M HN 0.627 nan 8.290 nan 0.000 0.435 442 D N 1.057 121.431 120.400 -0.044 0.000 2.158 442 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 442 D C 1.425 177.732 176.300 0.012 0.000 0.995 442 D CA 1.495 55.475 54.000 -0.033 0.000 0.846 442 D CB -0.811 39.985 40.800 -0.007 0.000 0.941 442 D HN 0.529 nan 8.370 nan 0.000 0.456 443 I N -3.302 117.301 120.570 0.055 0.000 3.956 443 I HA 0.162 4.332 4.170 -0.000 0.000 0.333 443 I C 1.904 178.029 176.117 0.013 0.000 1.302 443 I CA -0.175 61.137 61.300 0.020 0.000 1.122 443 I CB -0.052 37.946 38.000 -0.004 0.000 1.013 443 I HN -0.251 nan 8.210 nan 0.000 0.405 444 Q N 1.954 121.771 119.800 0.029 0.000 2.112 444 Q HA -0.105 4.235 4.340 -0.000 0.000 0.206 444 Q C -0.279 175.740 176.000 0.032 0.000 0.987 444 Q CA 2.491 58.315 55.803 0.034 0.000 0.858 444 Q CB -1.301 27.456 28.738 0.032 0.000 0.905 444 Q HN 0.447 nan 8.270 nan 0.000 0.420 445 P HA -0.195 nan 4.420 nan 0.000 0.212 445 P C 1.102 178.429 177.300 0.046 0.000 1.178 445 P CA 2.188 65.304 63.100 0.026 0.000 0.915 445 P CB -0.359 31.346 31.700 0.008 0.000 0.788 446 A N 0.578 123.417 122.820 0.031 0.000 1.884 446 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 446 A C 2.556 180.186 177.584 0.077 0.000 1.197 446 A CA 3.123 55.184 52.037 0.041 0.000 0.637 446 A CB -1.727 17.258 19.000 -0.025 0.000 0.827 446 A HN 0.287 nan 8.150 nan 0.000 0.450 447 A N -0.627 122.217 122.820 0.040 0.000 1.849 447 A HA -0.272 4.047 4.320 -0.000 0.000 0.217 447 A C 2.078 179.760 177.584 0.163 0.000 1.202 447 A CA 2.116 54.199 52.037 0.076 0.000 0.629 447 A CB -0.812 18.217 19.000 0.048 0.000 0.834 447 A HN 0.671 nan 8.150 nan 0.000 0.447 448 E N -0.679 119.595 120.200 0.122 0.000 2.153 448 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 448 E C 2.221 178.906 176.600 0.143 0.000 0.988 448 E CA 0.899 57.374 56.400 0.125 0.000 0.811 448 E CB -0.051 29.703 29.700 0.089 0.000 0.746 448 E HN 0.575 nan 8.360 nan 0.000 0.466 449 R N -0.686 119.905 120.500 0.151 0.000 2.148 449 R HA -0.079 4.261 4.340 -0.000 0.000 0.223 449 R C 2.117 178.551 176.300 0.224 0.000 1.088 449 R CA 0.932 57.129 56.100 0.161 0.000 0.985 449 R CB -0.184 30.202 30.300 0.143 0.000 0.880 449 R HN 0.250 nan 8.270 nan 0.000 0.451 450 F N 0.792 120.807 119.950 0.109 0.000 2.179 450 F HA -0.015 4.511 4.527 -0.000 0.000 0.292 450 F C 1.741 177.649 175.800 0.179 0.000 1.089 450 F CA 0.639 58.716 58.000 0.129 0.000 1.295 450 F CB -0.076 38.927 39.000 0.005 0.000 1.041 450 F HN -0.131 nan 8.300 nan 0.000 0.487 451 L N 0.771 122.121 121.223 0.212 0.000 2.622 451 L HA -0.000 4.340 4.340 -0.000 0.000 0.233 451 L C 1.917 178.858 176.870 0.118 0.000 1.156 451 L CA 1.265 56.188 54.840 0.139 0.000 0.866 451 L CB -1.041 41.148 42.059 0.216 0.000 0.980 451 L HN 0.161 nan 8.230 nan 0.000 0.448 452 K N -0.799 119.666 120.400 0.109 0.000 2.056 452 K HA 0.128 4.448 4.320 -0.000 0.000 0.205 452 K C 2.109 178.764 176.600 0.091 0.000 1.035 452 K CA 1.170 57.516 56.287 0.098 0.000 0.955 452 K CB -0.361 32.196 32.500 0.096 0.000 0.769 452 K HN 0.169 nan 8.250 nan 0.000 0.447 453 A N 0.514 123.395 122.820 0.101 0.000 1.873 453 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 453 A C 2.223 179.883 177.584 0.126 0.000 1.193 453 A CA 1.932 54.036 52.037 0.112 0.000 0.629 453 A CB -1.081 18.018 19.000 0.166 0.000 0.826 453 A HN 0.523 nan 8.150 nan 0.000 0.447 454 F N 0.302 120.212 119.950 -0.068 0.000 2.146 454 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 454 F C 2.172 178.034 175.800 0.103 0.000 1.096 454 F CA 2.106 60.088 58.000 -0.029 0.000 1.275 454 F CB -0.128 38.615 39.000 -0.428 0.000 1.008 454 F HN 0.095 nan 8.300 nan 0.000 0.480 455 K N 0.222 120.702 120.400 0.133 0.000 2.280 455 K HA -0.165 4.155 4.320 -0.000 0.000 0.202 455 K C 0.780 177.426 176.600 0.078 0.000 1.047 455 K CA 1.512 57.855 56.287 0.093 0.000 0.942 455 K CB -0.224 32.355 32.500 0.130 0.000 0.739 455 K HN 0.558 nan 8.250 nan 0.000 0.457 456 E N -0.985 119.244 120.200 0.048 0.000 2.815 456 E HA 0.151 4.501 4.350 -0.000 0.000 0.211 456 E C 0.565 177.147 176.600 -0.030 0.000 1.004 456 E CA 0.190 56.602 56.400 0.021 0.000 1.173 456 E CB 0.584 30.299 29.700 0.025 0.000 1.163 456 E HN 0.230 nan 8.360 nan 0.000 0.449 457 G N 1.796 110.552 108.800 -0.073 0.000 2.284 457 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.268 457 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.268 457 G C 0.567 175.409 174.900 -0.096 0.000 0.980 457 G CA 1.179 46.183 45.100 -0.160 0.000 0.631 457 G HN 0.443 nan 8.290 nan 0.000 0.548 458 K N 1.196 121.571 120.400 -0.041 0.000 2.286 458 K HA 0.321 4.641 4.320 -0.000 0.000 0.256 458 K C 0.572 177.163 176.600 -0.015 0.000 0.999 458 K CA 0.013 56.286 56.287 -0.023 0.000 0.908 458 K CB 0.004 32.507 32.500 0.006 0.000 0.981 458 K HN 0.431 nan 8.250 nan 0.000 0.500 459 N N 1.587 120.262 118.700 -0.043 0.000 2.520 459 N HA 0.092 4.832 4.740 -0.000 0.000 0.273 459 N C -1.026 174.468 175.510 -0.025 0.000 1.155 459 N CA -0.474 52.511 53.050 -0.109 0.000 0.967 459 N CB 0.317 38.718 38.487 -0.144 0.000 1.092 459 N HN 0.420 nan 8.380 nan 0.000 0.457 460 Y N -0.242 120.119 120.300 0.101 0.000 2.298 460 Y HA 0.327 4.877 4.550 -0.000 0.000 0.329 460 Y C 0.217 176.211 175.900 0.156 0.000 1.293 460 Y CA -1.389 56.795 58.100 0.141 0.000 1.388 460 Y CB 0.331 38.907 38.460 0.195 0.000 1.309 460 Y HN 0.359 nan 8.280 nan 0.000 0.544 461 D N 1.106 121.758 120.400 0.420 0.000 2.302 461 D HA 0.088 4.727 4.640 -0.000 0.000 0.248 461 D C 0.608 177.160 176.300 0.420 0.000 1.094 461 D CA -0.267 53.913 54.000 0.299 0.000 0.897 461 D CB 1.659 42.581 40.800 0.203 0.000 1.200 461 D HN 0.733 nan 8.370 nan 0.000 0.429 462 K N 2.400 122.965 120.400 0.276 0.000 2.057 462 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 462 K C 1.751 178.506 176.600 0.258 0.000 1.049 462 K CA 1.491 57.941 56.287 0.271 0.000 0.931 462 K CB -0.094 32.489 32.500 0.138 0.000 0.714 462 K HN 0.481 nan 8.250 nan 0.000 0.440 463 A N 0.845 123.771 122.820 0.176 0.000 2.015 463 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 463 A C 1.475 179.122 177.584 0.106 0.000 1.163 463 A CA 1.829 53.934 52.037 0.114 0.000 0.646 463 A CB -0.400 18.641 19.000 0.069 0.000 0.806 463 A HN 0.292 nan 8.150 nan 0.000 0.448 464 D N -0.817 119.678 120.400 0.159 0.000 2.075 464 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 464 D C 1.583 177.902 176.300 0.033 0.000 0.985 464 D CA 1.161 55.229 54.000 0.113 0.000 0.834 464 D CB -0.705 40.221 40.800 0.210 0.000 0.987 464 D HN 0.371 nan 8.370 nan 0.000 0.452 465 F N 1.745 121.668 119.950 -0.045 0.000 2.106 465 F HA -0.298 4.228 4.527 -0.000 0.000 0.299 465 F C 2.133 177.825 175.800 -0.179 0.000 1.082 465 F CA 2.250 60.116 58.000 -0.223 0.000 1.244 465 F CB 0.028 39.004 39.000 -0.040 0.000 0.997 465 F HN 0.075 nan 8.300 nan 0.000 0.486 466 E N -1.745 118.530 120.200 0.124 0.000 2.385 466 E HA -0.077 4.272 4.350 -0.000 0.000 0.194 466 E C 1.761 178.340 176.600 -0.035 0.000 1.013 466 E CA 1.151 57.591 56.400 0.067 0.000 0.866 466 E CB -0.207 29.587 29.700 0.157 0.000 0.832 466 E HN 0.357 nan 8.360 nan 0.000 0.500 467 T N 1.621 116.125 114.554 -0.082 0.000 2.770 467 T HA -0.016 4.334 4.350 -0.000 0.000 0.263 467 T C 1.887 176.454 174.700 -0.220 0.000 1.039 467 T CA 1.056 63.102 62.100 -0.091 0.000 1.142 467 T CB -0.139 68.678 68.868 -0.085 0.000 0.868 467 T HN 0.123 nan 8.240 nan 0.000 0.435 468 L N 0.893 121.846 121.223 -0.450 0.000 1.971 468 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 468 L C 2.881 179.056 176.870 -1.157 0.000 1.072 468 L CA 1.709 56.019 54.840 -0.884 0.000 0.758 468 L CB -0.719 40.776 42.059 -0.940 0.000 0.889 468 L HN 0.313 nan 8.230 nan 0.000 0.433 469 Q N -0.662 118.693 119.800 -0.743 0.000 2.062 469 Q HA -0.318 4.021 4.340 -0.000 0.000 0.209 469 Q C 2.255 178.101 176.000 -0.257 0.000 0.996 469 Q CA 2.538 58.092 55.803 -0.415 0.000 0.859 469 Q CB -0.411 28.181 28.738 -0.243 0.000 0.920 469 Q HN 0.503 nan 8.270 nan 0.000 0.415 470 Y N 0.571 120.707 120.300 -0.274 0.000 2.165 470 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 470 Y C 2.156 177.953 175.900 -0.172 0.000 1.155 470 Y CA 2.132 60.134 58.100 -0.164 0.000 1.164 470 Y CB -0.539 37.849 38.460 -0.119 0.000 0.978 470 Y HN 0.095 nan 8.280 nan 0.000 0.513 471 T N 1.053 115.370 114.554 -0.394 0.000 2.701 471 T HA -0.146 4.204 4.350 -0.000 0.000 0.263 471 T C 1.522 176.037 174.700 -0.308 0.000 1.040 471 T CA 1.642 63.495 62.100 -0.412 0.000 1.147 471 T CB -0.634 68.004 68.868 -0.383 0.000 0.865 471 T HN 0.265 nan 8.240 nan 0.000 0.426 472 F N 1.697 121.476 119.950 -0.284 0.000 2.091 472 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 472 F C 2.502 178.150 175.800 -0.253 0.000 1.103 472 F CA 0.735 58.562 58.000 -0.289 0.000 1.228 472 F CB -1.187 37.649 39.000 -0.273 0.000 0.984 472 F HN 0.283 nan 8.300 nan 0.000 0.477 473 E N 0.113 120.270 120.200 -0.072 0.000 2.077 473 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 473 E C 2.428 178.944 176.600 -0.141 0.000 0.989 473 E CA 1.218 57.558 56.400 -0.099 0.000 0.800 473 E CB -0.030 29.604 29.700 -0.111 0.000 0.746 473 E HN 0.115 nan 8.360 nan 0.000 0.452 474 R N 0.168 120.507 120.500 -0.268 0.000 2.092 474 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 474 R C 2.254 178.536 176.300 -0.029 0.000 1.119 474 R CA 1.615 57.583 56.100 -0.219 0.000 0.970 474 R CB -0.224 29.823 30.300 -0.422 0.000 0.864 474 R HN 0.262 nan 8.270 nan 0.000 0.440 475 M N 0.044 119.621 119.600 -0.038 0.000 2.117 475 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 475 M C 1.961 178.283 176.300 0.035 0.000 1.065 475 M CA 1.868 57.163 55.300 -0.009 0.000 1.114 475 M CB -0.203 32.133 32.600 -0.439 0.000 1.361 475 M HN 0.045 nan 8.290 nan 0.000 0.408 476 K N 0.296 120.673 120.400 -0.039 0.000 2.057 476 K HA -0.143 4.176 4.320 -0.000 0.000 0.206 476 K C 1.802 178.424 176.600 0.036 0.000 1.050 476 K CA 1.411 57.695 56.287 -0.004 0.000 0.935 476 K CB -0.223 32.257 32.500 -0.035 0.000 0.715 476 K HN 0.431 nan 8.250 nan 0.000 0.439 477 E N 0.675 120.888 120.200 0.021 0.000 2.085 477 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 477 E C 2.123 178.753 176.600 0.050 0.000 0.994 477 E CA 1.514 57.928 56.400 0.023 0.000 0.801 477 E CB -0.032 29.671 29.700 0.006 0.000 0.743 477 E HN 0.162 nan 8.360 nan 0.000 0.453 478 S N 0.781 116.545 115.700 0.106 0.000 2.355 478 S HA -0.124 4.346 4.470 -0.000 0.000 0.222 478 S C 2.177 176.824 174.600 0.079 0.000 1.031 478 S CA 0.840 59.111 58.200 0.118 0.000 0.993 478 S CB -0.259 63.086 63.200 0.242 0.000 0.859 478 S HN 0.398 nan 8.310 nan 0.000 0.453 479 A N 2.429 125.364 122.820 0.191 0.000 1.865 479 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 479 A C 1.862 179.446 177.584 0.000 0.000 1.191 479 A CA 1.906 54.009 52.037 0.110 0.000 0.623 479 A CB -0.798 18.358 19.000 0.259 0.000 0.826 479 A HN 0.379 nan 8.150 nan 0.000 0.444 480 D N -0.338 120.077 120.400 0.024 0.000 2.149 480 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 480 D C 1.925 178.211 176.300 -0.023 0.000 0.972 480 D CA 1.071 55.073 54.000 0.004 0.000 0.835 480 D CB -0.266 40.542 40.800 0.015 0.000 0.966 480 D HN 0.524 nan 8.370 nan 0.000 0.476 481 I N 0.718 121.274 120.570 -0.024 0.000 2.252 481 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 481 I C 2.429 178.501 176.117 -0.075 0.000 1.102 481 I CA 0.621 61.898 61.300 -0.040 0.000 1.385 481 I CB -0.091 37.892 38.000 -0.028 0.000 1.064 481 I HN -0.050 nan 8.210 nan 0.000 0.414 482 L N 0.069 121.224 121.223 -0.113 0.000 2.083 482 L HA -0.220 4.119 4.340 -0.000 0.000 0.209 482 L C 2.503 179.269 176.870 -0.174 0.000 1.083 482 L CA 1.247 55.979 54.840 -0.180 0.000 0.752 482 L CB -0.493 41.384 42.059 -0.304 0.000 0.899 482 L HN 0.272 nan 8.230 nan 0.000 0.433 483 L N -0.991 120.139 121.223 -0.156 0.000 2.127 483 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 483 L C 2.002 178.817 176.870 -0.092 0.000 1.089 483 L CA 0.983 55.739 54.840 -0.141 0.000 0.757 483 L CB -0.167 41.831 42.059 -0.101 0.000 0.899 483 L HN 0.370 nan 8.230 nan 0.000 0.434 484 M N -1.321 118.235 119.600 -0.073 0.000 2.404 484 M HA 0.127 4.607 4.480 -0.000 0.000 0.271 484 M C 0.305 176.570 176.300 -0.057 0.000 1.128 484 M CA 0.061 55.331 55.300 -0.051 0.000 0.982 484 M CB -0.629 31.951 32.600 -0.035 0.000 1.445 484 M HN 0.104 nan 8.290 nan 0.000 0.495 485 N N 1.685 120.339 118.700 -0.077 0.000 2.488 485 N HA 0.088 4.828 4.740 -0.000 0.000 0.274 485 N C 0.472 175.939 175.510 -0.072 0.000 1.111 485 N CA 0.693 53.698 53.050 -0.076 0.000 0.974 485 N CB 1.324 39.755 38.487 -0.094 0.000 1.089 485 N HN 0.212 nan 8.380 nan 0.000 0.465 486 T N -0.525 113.992 114.554 -0.060 0.000 3.040 486 T HA 0.099 4.449 4.350 -0.000 0.000 0.266 486 T C 1.138 175.804 174.700 -0.057 0.000 1.005 486 T CA -0.306 61.761 62.100 -0.055 0.000 0.906 486 T CB 0.196 69.038 68.868 -0.043 0.000 1.082 486 T HN 0.627 nan 8.240 nan 0.000 0.531 487 E N 1.964 122.127 120.200 -0.063 0.000 2.072 487 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 487 E C 0.531 177.086 176.600 -0.074 0.000 0.985 487 E CA 0.658 57.021 56.400 -0.063 0.000 0.801 487 E CB 0.156 29.819 29.700 -0.063 0.000 0.750 487 E HN 0.353 nan 8.360 nan 0.000 0.452 488 N N 0.177 118.824 118.700 -0.089 0.000 2.716 488 N HA 0.102 4.842 4.740 -0.000 0.000 0.253 488 N C -0.383 175.064 175.510 -0.106 0.000 1.170 488 N CA -0.120 52.867 53.050 -0.104 0.000 0.807 488 N CB 0.907 39.318 38.487 -0.126 0.000 1.183 488 N HN 0.025 nan 8.380 nan 0.000 0.524 489 K N 1.013 121.359 120.400 -0.090 0.000 2.097 489 K HA 0.000 4.320 4.320 -0.000 0.000 0.205 489 K C -1.017 175.531 176.600 -0.086 0.000 1.050 489 K CA 1.187 57.426 56.287 -0.081 0.000 0.938 489 K CB -0.238 32.225 32.500 -0.061 0.000 0.718 489 K HN 0.350 nan 8.250 nan 0.000 0.442 490 P HA -0.159 nan 4.420 nan 0.000 0.216 490 P C 1.353 178.586 177.300 -0.112 0.000 1.153 490 P CA 0.811 63.854 63.100 -0.095 0.000 0.848 490 P CB 0.081 31.712 31.700 -0.116 0.000 0.787 491 L N -0.560 120.580 121.223 -0.139 0.000 2.013 491 L HA -0.184 4.155 4.340 -0.000 0.000 0.212 491 L C 2.005 178.788 176.870 -0.145 0.000 1.073 491 L CA 2.097 56.845 54.840 -0.153 0.000 0.753 491 L CB -1.174 40.784 42.059 -0.167 0.000 0.890 491 L HN -0.151 nan 8.230 nan 0.000 0.432 492 I N -1.179 119.309 120.570 -0.137 0.000 2.315 492 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 492 I C 2.601 178.649 176.117 -0.115 0.000 1.117 492 I CA 1.047 62.259 61.300 -0.146 0.000 1.404 492 I CB -1.477 36.442 38.000 -0.135 0.000 1.071 492 I HN 0.126 nan 8.210 nan 0.000 0.419 493 V N 1.116 120.982 119.914 -0.080 0.000 2.295 493 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 493 V C 2.491 178.574 176.094 -0.019 0.000 1.049 493 V CA 1.740 64.016 62.300 -0.040 0.000 1.024 493 V CB -0.666 31.144 31.823 -0.022 0.000 0.648 493 V HN 0.415 nan 8.190 nan 0.000 0.447 494 E N 0.253 120.428 120.200 -0.041 0.000 2.058 494 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 494 E C 2.017 178.547 176.600 -0.118 0.000 0.997 494 E CA 2.003 58.366 56.400 -0.063 0.000 0.801 494 E CB -0.249 29.385 29.700 -0.111 0.000 0.746 494 E HN 0.829 nan 8.360 nan 0.000 0.450 495 I N -2.088 118.411 120.570 -0.119 0.000 3.728 495 I HA 0.076 4.246 4.170 -0.000 0.000 0.307 495 I C 1.779 177.928 176.117 0.053 0.000 1.276 495 I CA 0.296 61.567 61.300 -0.049 0.000 1.285 495 I CB 0.085 37.994 38.000 -0.151 0.000 1.038 495 I HN -0.143 nan 8.210 nan 0.000 0.445 496 T N 2.739 117.269 114.554 -0.040 0.000 2.665 496 T HA -0.072 4.277 4.350 -0.000 0.000 0.268 496 T C -0.313 174.296 174.700 -0.151 0.000 1.035 496 T CA 2.273 64.269 62.100 -0.175 0.000 1.151 496 T CB -1.100 67.675 68.868 -0.155 0.000 0.862 496 T HN 0.335 nan 8.240 nan 0.000 0.438 497 P HA -0.132 nan 4.420 nan 0.000 0.215 497 P C 1.343 178.624 177.300 -0.031 0.000 1.163 497 P CA 1.199 64.266 63.100 -0.055 0.000 0.894 497 P CB -0.190 31.316 31.700 -0.323 0.000 0.791 498 W N -0.972 120.332 121.300 0.007 0.000 2.388 498 W HA -0.083 4.577 4.660 -0.000 0.000 0.294 498 W C 2.021 178.662 176.519 0.203 0.000 1.212 498 W CA 0.649 58.065 57.345 0.119 0.000 1.271 498 W CB -1.009 28.551 29.460 0.167 0.000 1.126 498 W HN -0.201 nan 8.180 nan 0.000 0.535 499 V N -0.060 119.964 119.914 0.184 0.000 2.392 499 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 499 V C 2.243 178.399 176.094 0.103 0.000 1.059 499 V CA 1.812 64.080 62.300 -0.053 0.000 1.051 499 V CB -0.991 30.579 31.823 -0.421 0.000 0.658 499 V HN 0.157 nan 8.190 nan 0.000 0.455 500 H N -0.485 118.645 119.070 0.100 0.000 2.299 500 H HA -0.149 4.407 4.556 -0.000 0.000 0.302 500 H C 2.366 177.745 175.328 0.086 0.000 1.078 500 H CA 2.053 58.140 56.048 0.066 0.000 1.323 500 H CB -0.320 29.451 29.762 0.015 0.000 1.381 500 H HN 0.382 nan 8.280 nan 0.000 0.498 501 Q N 0.332 120.261 119.800 0.214 0.000 2.135 501 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 501 Q C 2.209 178.320 176.000 0.185 0.000 0.981 501 Q CA 1.238 57.117 55.803 0.127 0.000 0.856 501 Q CB -0.587 28.175 28.738 0.040 0.000 0.902 501 Q HN 0.367 nan 8.270 nan 0.000 0.425 502 F N 0.622 120.655 119.950 0.139 0.000 2.134 502 F HA -0.149 4.378 4.527 -0.001 0.000 0.299 502 F C 2.067 177.914 175.800 0.077 0.000 1.097 502 F CA 1.939 60.036 58.000 0.162 0.000 1.264 502 F CB -0.186 39.043 39.000 0.382 0.000 1.001 502 F HN 0.069 nan 8.300 nan 0.000 0.479 503 K N 0.559 121.061 120.400 0.171 0.000 2.001 503 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 503 K C 2.081 178.622 176.600 -0.098 0.000 1.048 503 K CA 1.972 58.259 56.287 0.001 0.000 0.932 503 K CB -0.514 32.043 32.500 0.095 0.000 0.715 503 K HN 0.394 nan 8.250 nan 0.000 0.437 504 L N 0.902 122.093 121.223 -0.053 0.000 2.051 504 L HA -0.261 4.078 4.340 -0.000 0.000 0.214 504 L C 2.476 179.216 176.870 -0.217 0.000 1.076 504 L CA 1.981 56.746 54.840 -0.124 0.000 0.758 504 L CB -1.024 40.986 42.059 -0.081 0.000 0.890 504 L HN 0.365 nan 8.230 nan 0.000 0.433 505 T N -0.111 114.318 114.554 -0.207 0.000 2.665 505 T HA -0.265 4.084 4.350 -0.000 0.000 0.268 505 T C 2.013 176.431 174.700 -0.470 0.000 1.035 505 T CA 1.574 63.495 62.100 -0.298 0.000 1.151 505 T CB -0.394 68.337 68.868 -0.227 0.000 0.862 505 T HN 0.498 nan 8.240 nan 0.000 0.438 506 A N 1.416 123.955 122.820 -0.469 0.000 1.902 506 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 506 A C 2.243 179.506 177.584 -0.535 0.000 1.181 506 A CA 1.675 53.396 52.037 -0.525 0.000 0.623 506 A CB -0.547 18.224 19.000 -0.381 0.000 0.818 506 A HN 0.583 nan 8.150 nan 0.000 0.443 507 E N -1.062 118.911 120.200 -0.379 0.000 2.106 507 E HA -0.161 4.188 4.350 -0.000 0.000 0.192 507 E C 2.045 178.383 176.600 -0.436 0.000 0.984 507 E CA 1.161 57.359 56.400 -0.336 0.000 0.806 507 E CB -0.234 29.309 29.700 -0.263 0.000 0.750 507 E HN 0.713 nan 8.360 nan 0.000 0.458 508 M N 0.462 119.782 119.600 -0.466 0.000 2.159 508 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 508 M C 2.134 178.113 176.300 -0.536 0.000 1.063 508 M CA 1.893 56.905 55.300 -0.480 0.000 1.110 508 M CB -0.198 32.145 32.600 -0.428 0.000 1.374 508 M HN 0.152 nan 8.290 nan 0.000 0.411 509 G N 0.150 108.467 108.800 -0.805 0.000 2.421 509 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 509 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 509 G C 1.209 175.695 174.900 -0.689 0.000 1.171 509 G CA 1.020 45.394 45.100 -1.211 0.000 0.775 509 G HN 0.606 nan 8.290 nan 0.000 0.543 510 E N 0.369 120.272 120.200 -0.495 0.000 2.070 510 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 510 E C 2.492 179.022 176.600 -0.117 0.000 1.004 510 E CA 1.165 57.481 56.400 -0.140 0.000 0.805 510 E CB -0.102 29.540 29.700 -0.098 0.000 0.744 510 E HN 0.338 nan 8.360 nan 0.000 0.451 511 E N 0.550 120.631 120.200 -0.198 0.000 2.077 511 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 511 E C 2.368 178.899 176.600 -0.115 0.000 0.989 511 E CA 0.606 56.910 56.400 -0.160 0.000 0.800 511 E CB -0.354 29.178 29.700 -0.279 0.000 0.746 511 E HN 0.116 nan 8.360 nan 0.000 0.452 512 V N 1.779 121.602 119.914 -0.151 0.000 2.343 512 V HA -0.231 3.888 4.120 -0.000 0.000 0.247 512 V C 2.520 178.613 176.094 -0.000 0.000 1.051 512 V CA 1.261 63.529 62.300 -0.054 0.000 1.036 512 V CB -0.496 31.291 31.823 -0.060 0.000 0.654 512 V HN 0.215 nan 8.190 nan 0.000 0.451 513 L N -0.519 120.680 121.223 -0.039 0.000 2.017 513 L HA -0.234 4.105 4.340 -0.000 0.000 0.208 513 L C 2.579 179.595 176.870 0.244 0.000 1.073 513 L CA 1.859 56.704 54.840 0.008 0.000 0.745 513 L CB -0.706 41.207 42.059 -0.243 0.000 0.894 513 L HN 0.300 nan 8.230 nan 0.000 0.432 514 K N -0.345 120.175 120.400 0.200 0.000 2.152 514 K HA -0.196 4.123 4.320 -0.000 0.000 0.206 514 K C 2.089 178.895 176.600 0.344 0.000 1.048 514 K CA 1.478 57.954 56.287 0.315 0.000 0.933 514 K CB -0.165 32.510 32.500 0.291 0.000 0.721 514 K HN 0.234 nan 8.250 nan 0.000 0.447 515 M N 0.060 119.766 119.600 0.176 0.000 2.213 515 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 515 M C 1.981 178.541 176.300 0.432 0.000 1.062 515 M CA 1.175 56.564 55.300 0.148 0.000 1.105 515 M CB 0.023 32.542 32.600 -0.135 0.000 1.385 515 M HN -0.047 nan 8.290 nan 0.000 0.417 516 V N 0.029 120.179 119.914 0.394 0.000 2.358 516 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 516 V C 1.993 178.400 176.094 0.522 0.000 1.047 516 V CA 1.801 64.401 62.300 0.500 0.000 1.035 516 V CB -0.689 31.371 31.823 0.394 0.000 0.658 516 V HN 0.470 nan 8.190 nan 0.000 0.452 517 E N 0.402 120.870 120.200 0.447 0.000 2.150 517 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 517 E C 1.509 178.303 176.600 0.323 0.000 0.985 517 E CA 0.594 57.188 56.400 0.323 0.000 0.814 517 E CB -0.309 29.541 29.700 0.251 0.000 0.752 517 E HN 0.658 nan 8.360 nan 0.000 0.466 518 G N 2.254 111.311 108.800 0.429 0.000 2.334 518 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.279 518 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.279 518 G C 0.459 175.562 174.900 0.338 0.000 0.918 518 G CA 0.860 46.260 45.100 0.500 0.000 1.314 518 G HN 0.257 nan 8.290 nan 0.000 0.463 519 R N 0.590 121.209 120.500 0.197 0.000 2.103 519 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 519 R C 1.383 177.777 176.300 0.158 0.000 1.132 519 R CA 2.108 58.250 56.100 0.070 0.000 0.925 519 R CB -0.225 29.972 30.300 -0.172 0.000 0.842 519 R HN 0.829 nan 8.270 nan 0.000 0.430 520 N N -2.053 116.792 118.700 0.240 0.000 3.204 520 N HA 0.019 4.759 4.740 -0.000 0.000 0.285 520 N C -0.070 175.632 175.510 0.320 0.000 1.536 520 N CA -0.790 52.414 53.050 0.256 0.000 0.832 520 N CB 0.757 39.353 38.487 0.182 0.000 1.645 520 N HN -0.026 nan 8.380 nan 0.000 0.586 521 E N -0.422 119.911 120.200 0.221 0.000 2.107 521 E HA -0.166 4.183 4.350 -0.000 0.000 0.191 521 E C 1.223 177.923 176.600 0.167 0.000 0.982 521 E CA 1.533 57.994 56.400 0.101 0.000 0.809 521 E CB -0.028 29.542 29.700 -0.218 0.000 0.756 521 E HN 0.596 nan 8.360 nan 0.000 0.459 522 S N -0.590 115.207 115.700 0.162 0.000 2.387 522 S HA -0.182 4.287 4.470 -0.000 0.000 0.226 522 S C 2.039 176.744 174.600 0.175 0.000 1.026 522 S CA 0.704 58.986 58.200 0.136 0.000 0.972 522 S CB -0.595 62.671 63.200 0.110 0.000 0.814 522 S HN 0.523 nan 8.310 nan 0.000 0.477 523 Y N 1.269 121.642 120.300 0.122 0.000 2.145 523 Y HA -0.064 4.486 4.550 -0.000 0.000 0.286 523 Y C 1.988 177.966 175.900 0.131 0.000 1.145 523 Y CA 1.711 59.881 58.100 0.118 0.000 1.148 523 Y CB -0.821 37.721 38.460 0.135 0.000 0.981 523 Y HN 0.334 nan 8.280 nan 0.000 0.507 524 F N 0.323 120.362 119.950 0.149 0.000 2.065 524 F HA -0.323 4.204 4.527 -0.000 0.000 0.298 524 F C 2.066 177.775 175.800 -0.152 0.000 1.112 524 F CA 2.099 60.102 58.000 0.005 0.000 1.212 524 F CB -0.580 38.444 39.000 0.039 0.000 0.975 524 F HN 0.030 nan 8.300 nan 0.000 0.476 525 L N -0.299 120.970 121.223 0.077 0.000 2.127 525 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 525 L C 2.564 179.412 176.870 -0.036 0.000 1.089 525 L CA 1.344 56.168 54.840 -0.026 0.000 0.757 525 L CB -0.657 41.398 42.059 -0.007 0.000 0.899 525 L HN 0.140 nan 8.230 nan 0.000 0.434 526 R N -0.231 120.212 120.500 -0.095 0.000 2.075 526 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 526 R C 2.375 178.562 176.300 -0.188 0.000 1.126 526 R CA 0.871 56.888 56.100 -0.140 0.000 0.963 526 R CB -0.083 30.111 30.300 -0.178 0.000 0.858 526 R HN 0.197 nan 8.270 nan 0.000 0.435 527 K N 0.143 120.347 120.400 -0.326 0.000 2.057 527 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 527 K C 1.958 178.452 176.600 -0.177 0.000 1.049 527 K CA 1.384 57.499 56.287 -0.286 0.000 0.931 527 K CB -0.626 31.634 32.500 -0.401 0.000 0.714 527 K HN 0.270 nan 8.250 nan 0.000 0.440 528 Y N 2.462 122.545 120.300 -0.363 0.000 2.165 528 Y HA -0.249 4.300 4.550 -0.000 0.000 0.286 528 Y C 1.664 177.513 175.900 -0.085 0.000 1.155 528 Y CA 1.944 59.916 58.100 -0.213 0.000 1.164 528 Y CB -0.435 37.848 38.460 -0.296 0.000 0.978 528 Y HN 0.208 nan 8.280 nan 0.000 0.513 529 N N -1.496 117.210 118.700 0.010 0.000 2.244 529 N HA -0.190 4.550 4.740 -0.000 0.000 0.183 529 N C 1.784 177.244 175.510 -0.084 0.000 1.016 529 N CA 0.914 53.927 53.050 -0.061 0.000 0.866 529 N CB -0.376 38.122 38.487 0.018 0.000 0.980 529 N HN 0.517 nan 8.380 nan 0.000 0.430 530 H N 0.387 119.342 119.070 -0.192 0.000 2.321 530 H HA -0.075 4.480 4.556 -0.000 0.000 0.300 530 H C 1.923 177.101 175.328 -0.249 0.000 1.087 530 H CA 1.058 56.987 56.048 -0.199 0.000 1.319 530 H CB 0.180 29.829 29.762 -0.189 0.000 1.379 530 H HN -0.016 nan 8.280 nan 0.000 0.501 531 V N 1.555 121.307 119.914 -0.271 0.000 2.252 531 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 531 V C 2.452 178.273 176.094 -0.456 0.000 1.056 531 V CA 1.869 63.907 62.300 -0.437 0.000 1.022 531 V CB -0.411 31.121 31.823 -0.486 0.000 0.641 531 V HN 0.412 nan 8.190 nan 0.000 0.445 532 K N 0.433 120.551 120.400 -0.470 0.000 2.074 532 K HA -0.174 4.145 4.320 -0.000 0.000 0.209 532 K C 2.247 178.687 176.600 -0.266 0.000 1.048 532 K CA 1.812 57.855 56.287 -0.406 0.000 0.926 532 K CB -0.938 31.321 32.500 -0.401 0.000 0.713 532 K HN 0.525 nan 8.250 nan 0.000 0.444 533 A N 1.119 123.822 122.820 -0.194 0.000 1.930 533 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 533 A C 2.372 179.874 177.584 -0.137 0.000 1.175 533 A CA 0.940 52.901 52.037 -0.126 0.000 0.627 533 A CB -0.501 18.468 19.000 -0.051 0.000 0.815 533 A HN 0.168 nan 8.150 nan 0.000 0.443 534 L N -0.484 120.624 121.223 -0.191 0.000 2.017 534 L HA -0.278 4.062 4.340 -0.000 0.000 0.208 534 L C 2.948 179.703 176.870 -0.193 0.000 1.073 534 L CA 1.715 56.424 54.840 -0.219 0.000 0.745 534 L CB -0.663 41.193 42.059 -0.339 0.000 0.894 534 L HN 0.509 nan 8.230 nan 0.000 0.432 535 Q N -0.351 119.307 119.800 -0.237 0.000 2.077 535 Q HA -0.307 4.032 4.340 -0.000 0.000 0.206 535 Q C 2.189 178.138 176.000 -0.085 0.000 0.989 535 Q CA 1.730 57.424 55.803 -0.182 0.000 0.853 535 Q CB -0.364 28.229 28.738 -0.241 0.000 0.907 535 Q HN 0.573 nan 8.270 nan 0.000 0.418 536 Q N 0.637 120.369 119.800 -0.114 0.000 2.135 536 Q HA -0.198 4.141 4.340 -0.000 0.000 0.204 536 Q C 2.123 178.157 176.000 0.057 0.000 0.981 536 Q CA 1.253 57.018 55.803 -0.063 0.000 0.856 536 Q CB -0.015 28.653 28.738 -0.117 0.000 0.902 536 Q HN 0.438 nan 8.270 nan 0.000 0.425 537 Q N -0.286 119.510 119.800 -0.007 0.000 2.167 537 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 537 Q C 1.971 178.027 176.000 0.093 0.000 0.970 537 Q CA 1.079 56.895 55.803 0.023 0.000 0.855 537 Q CB 0.033 28.742 28.738 -0.049 0.000 0.911 537 Q HN 0.472 nan 8.270 nan 0.000 0.438 538 M N -0.773 118.856 119.600 0.048 0.000 2.200 538 M HA -0.106 4.374 4.480 -0.000 0.000 0.265 538 M C 1.893 178.239 176.300 0.076 0.000 1.066 538 M CA 1.124 56.443 55.300 0.032 0.000 1.127 538 M CB -0.204 32.382 32.600 -0.023 0.000 1.379 538 M HN 0.195 nan 8.290 nan 0.000 0.420 539 F N 0.140 120.067 119.950 -0.037 0.000 2.216 539 F HA -0.285 4.242 4.527 -0.001 0.000 0.300 539 F C 2.277 178.074 175.800 -0.005 0.000 1.085 539 F CA 1.490 59.470 58.000 -0.032 0.000 1.326 539 F CB -0.274 38.708 39.000 -0.031 0.000 1.027 539 F HN 0.105 nan 8.300 nan 0.000 0.497 540 Y N 0.683 121.043 120.300 0.100 0.000 2.220 540 Y HA -0.119 4.430 4.550 -0.001 0.000 0.291 540 Y C 2.104 177.933 175.900 -0.118 0.000 1.129 540 Y CA 1.862 59.956 58.100 -0.010 0.000 1.161 540 Y CB -0.449 38.033 38.460 0.036 0.000 0.997 540 Y HN 0.079 nan 8.280 nan 0.000 0.522 541 I N 0.399 120.944 120.570 -0.042 0.000 2.226 541 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 541 I C 1.966 177.902 176.117 -0.302 0.000 1.100 541 I CA 1.984 63.170 61.300 -0.189 0.000 1.374 541 I CB -0.485 37.476 38.000 -0.066 0.000 1.057 541 I HN 0.269 nan 8.210 nan 0.000 0.413 542 D N 0.318 120.557 120.400 -0.268 0.000 2.218 542 D HA -0.185 4.455 4.640 -0.000 0.000 0.204 542 D C 2.074 178.155 176.300 -0.366 0.000 0.976 542 D CA 1.114 54.932 54.000 -0.303 0.000 0.853 542 D CB 0.186 40.836 40.800 -0.250 0.000 0.939 542 D HN 0.255 nan 8.370 nan 0.000 0.481 543 Q N -1.282 118.238 119.800 -0.466 0.000 2.356 543 Q HA 0.093 4.433 4.340 -0.000 0.000 0.205 543 Q C 1.474 177.234 176.000 -0.400 0.000 0.901 543 Q CA 0.975 56.499 55.803 -0.465 0.000 0.938 543 Q CB 1.071 29.446 28.738 -0.604 0.000 1.081 543 Q HN 0.485 nan 8.270 nan 0.000 0.517 544 T N -4.298 109.976 114.554 -0.465 0.000 2.989 544 T HA 0.210 4.560 4.350 -0.000 0.000 0.250 544 T C 1.102 175.616 174.700 -0.310 0.000 0.981 544 T CA -0.194 61.646 62.100 -0.433 0.000 0.980 544 T CB 0.277 68.730 68.868 -0.692 0.000 1.133 544 T HN -0.137 nan 8.240 nan 0.000 0.489 545 S N 2.765 118.278 115.700 -0.312 0.000 2.601 545 S HA 0.433 4.903 4.470 -0.000 0.000 0.271 545 S C 0.428 174.894 174.600 -0.224 0.000 1.305 545 S CA -0.304 57.749 58.200 -0.245 0.000 1.022 545 S CB 0.462 63.495 63.200 -0.279 0.000 0.940 545 S HN 0.640 nan 8.310 nan 0.000 0.525 546 N N 1.629 120.237 118.700 -0.153 0.000 2.699 546 N HA -0.170 4.570 4.740 -0.000 0.000 0.256 546 N C -0.715 174.758 175.510 -0.062 0.000 0.993 546 N CA 0.367 53.370 53.050 -0.078 0.000 0.759 546 N CB -0.731 37.679 38.487 -0.130 0.000 0.906 546 N HN 0.445 nan 8.380 nan 0.000 0.541 547 Q N 0.633 120.391 119.800 -0.070 0.000 3.026 547 Q HA 0.090 4.430 4.340 -0.000 0.000 0.258 547 Q C 0.312 176.292 176.000 -0.033 0.000 1.388 547 Q CA -0.165 55.595 55.803 -0.072 0.000 1.000 547 Q CB -0.728 27.950 28.738 -0.099 0.000 1.634 547 Q HN 0.743 nan 8.270 nan 0.000 0.571 548 N N -0.614 118.091 118.700 0.008 0.000 2.381 548 N HA 0.167 4.907 4.740 -0.000 0.000 0.254 548 N C -2.085 173.386 175.510 -0.065 0.000 1.264 548 N CA -1.183 51.885 53.050 0.030 0.000 0.942 548 N CB 0.374 38.944 38.487 0.138 0.000 1.190 548 N HN -0.122 nan 8.380 nan 0.000 0.495 549 P HA 0.059 nan 4.420 nan 0.000 0.245 549 P C -0.339 176.594 177.300 -0.611 0.000 1.212 549 P CA 0.908 63.709 63.100 -0.499 0.000 0.774 549 P CB -0.016 31.199 31.700 -0.810 0.000 0.999 550 Y N -1.224 119.085 120.300 0.015 0.000 2.678 550 Y HA 0.286 4.835 4.550 -0.000 0.000 0.274 550 Y C 0.597 176.511 175.900 0.023 0.000 1.114 550 Y CA 0.026 58.136 58.100 0.017 0.000 1.274 550 Y CB -0.150 38.323 38.460 0.021 0.000 1.438 550 Y HN -0.255 nan 8.280 nan 0.000 0.493 551 Q N 1.370 121.282 119.800 0.188 0.000 3.090 551 Q HA 0.323 4.662 4.340 -0.000 0.000 0.241 551 Q C -2.916 173.134 176.000 0.084 0.000 0.958 551 Q CA -2.074 53.801 55.803 0.119 0.000 0.715 551 Q CB 1.766 30.588 28.738 0.139 0.000 1.298 551 Q HN 0.050 nan 8.270 nan 0.000 0.468 552 P HA 0.566 nan 4.420 nan 0.000 0.276 552 P C 0.310 177.572 177.300 -0.062 0.000 1.244 552 P CA 0.344 63.430 63.100 -0.025 0.000 0.801 552 P CB 1.446 33.104 31.700 -0.070 0.000 1.006 553 G N -0.585 108.141 108.800 -0.123 0.000 2.422 553 G HA2 0.069 4.029 3.960 -0.000 0.000 0.607 553 G HA3 0.069 4.029 3.960 -0.000 0.000 0.607 553 G C -1.788 172.936 174.900 -0.293 0.000 1.270 553 G CA -0.513 44.464 45.100 -0.206 0.000 0.992 553 G HN 0.504 nan 8.290 nan 0.000 0.499 554 V N 1.751 121.443 119.914 -0.369 0.000 2.509 554 V HA 0.525 4.644 4.120 -0.000 0.000 0.289 554 V C -0.447 175.450 176.094 -0.329 0.000 1.026 554 V CA -0.945 60.978 62.300 -0.628 0.000 0.872 554 V CB 1.576 32.878 31.823 -0.867 0.000 1.017 554 V HN 0.724 nan 8.190 nan 0.000 0.436 555 K N 2.214 122.503 120.400 -0.186 0.000 2.207 555 K HA 0.812 5.132 4.320 -0.000 0.000 0.255 555 K C -0.447 176.142 176.600 -0.019 0.000 0.941 555 K CA -0.520 55.661 56.287 -0.177 0.000 0.825 555 K CB 2.678 34.930 32.500 -0.413 0.000 1.119 555 K HN 0.613 nan 8.250 nan 0.000 0.430 556 T N -0.767 113.816 114.554 0.050 0.000 2.883 556 T HA 0.456 4.806 4.350 -0.000 0.000 0.301 556 T C -0.914 173.876 174.700 0.151 0.000 1.158 556 T CA 0.222 62.423 62.100 0.168 0.000 1.007 556 T CB 1.044 70.102 68.868 0.316 0.000 1.186 556 T HN 0.669 nan 8.240 nan 0.000 0.499 557 A N 1.715 124.655 122.820 0.201 0.000 2.462 557 A HA -0.161 4.159 4.320 -0.000 0.000 0.294 557 A C 1.244 178.906 177.584 0.129 0.000 1.461 557 A CA 1.916 54.068 52.037 0.193 0.000 0.765 557 A CB -2.438 16.657 19.000 0.160 0.000 1.071 557 A HN 1.420 nan 8.150 nan 0.000 0.401 558 T N -3.019 111.620 114.554 0.143 0.000 3.081 558 T HA 0.103 4.453 4.350 -0.000 0.000 0.255 558 T C 1.572 176.350 174.700 0.129 0.000 1.113 558 T CA 0.950 63.129 62.100 0.131 0.000 1.082 558 T CB 0.052 69.036 68.868 0.194 0.000 0.939 558 T HN 0.679 nan 8.240 nan 0.000 0.506 559 R N 0.533 121.116 120.500 0.137 0.000 2.055 559 R HA 0.101 4.441 4.340 -0.000 0.000 0.226 559 R C 1.771 178.130 176.300 0.098 0.000 1.135 559 R CA 1.234 57.403 56.100 0.115 0.000 0.959 559 R CB -0.021 30.347 30.300 0.113 0.000 0.854 559 R HN 0.332 nan 8.270 nan 0.000 0.431 560 V N -0.171 119.805 119.914 0.103 0.000 2.854 560 V HA 0.020 4.140 4.120 -0.000 0.000 0.236 560 V C 2.121 178.257 176.094 0.070 0.000 1.157 560 V CA 0.444 62.796 62.300 0.087 0.000 1.187 560 V CB -0.077 31.801 31.823 0.092 0.000 0.949 560 V HN 0.203 nan 8.190 nan 0.000 0.488 561 I N 0.443 121.050 120.570 0.062 0.000 2.090 561 I HA -0.227 3.942 4.170 -0.000 0.000 0.236 561 I C 2.621 178.742 176.117 0.008 0.000 1.064 561 I CA 1.705 63.026 61.300 0.034 0.000 1.324 561 I CB -0.401 37.595 38.000 -0.008 0.000 1.044 561 I HN 0.247 nan 8.210 nan 0.000 0.399 562 K N 1.284 121.682 120.400 -0.003 0.000 2.020 562 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 562 K C -0.675 175.926 176.600 0.001 0.000 1.050 562 K CA 2.058 58.329 56.287 -0.026 0.000 0.929 562 K CB -1.540 30.954 32.500 -0.010 0.000 0.714 562 K HN 0.150 nan 8.250 nan 0.000 0.443 563 P HA -0.100 nan 4.420 nan 0.000 0.218 563 P C 1.249 178.586 177.300 0.062 0.000 1.149 563 P CA 0.799 63.930 63.100 0.051 0.000 0.817 563 P CB -0.012 31.727 31.700 0.065 0.000 0.785 564 L N -0.979 120.281 121.223 0.062 0.000 2.083 564 L HA -0.100 4.239 4.340 -0.000 0.000 0.209 564 L C 2.110 179.019 176.870 0.065 0.000 1.083 564 L CA 1.783 56.672 54.840 0.082 0.000 0.752 564 L CB -1.020 41.086 42.059 0.077 0.000 0.899 564 L HN -0.150 nan 8.230 nan 0.000 0.433 565 I N -0.401 120.175 120.570 0.009 0.000 2.286 565 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 565 I C 1.986 178.111 176.117 0.013 0.000 1.104 565 I CA 1.180 62.452 61.300 -0.046 0.000 1.397 565 I CB -0.462 37.429 38.000 -0.183 0.000 1.072 565 I HN 0.255 nan 8.210 nan 0.000 0.417 566 D N 0.718 121.129 120.400 0.017 0.000 2.097 566 D HA -0.137 4.502 4.640 -0.000 0.000 0.195 566 D C 2.377 178.775 176.300 0.164 0.000 0.989 566 D CA 1.243 55.283 54.000 0.068 0.000 0.827 566 D CB -0.137 40.689 40.800 0.043 0.000 0.966 566 D HN 0.220 nan 8.370 nan 0.000 0.456 567 R N -0.188 120.391 120.500 0.131 0.000 2.073 567 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 567 R C 2.276 178.677 176.300 0.168 0.000 1.120 567 R CA 1.278 57.464 56.100 0.144 0.000 0.967 567 R CB -0.392 29.985 30.300 0.128 0.000 0.862 567 R HN 0.119 nan 8.270 nan 0.000 0.436 568 T N 1.244 115.897 114.554 0.166 0.000 2.759 568 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 568 T C 1.358 176.154 174.700 0.160 0.000 1.042 568 T CA 1.406 63.592 62.100 0.143 0.000 1.140 568 T CB -0.315 68.614 68.868 0.101 0.000 0.864 568 T HN 0.195 nan 8.240 nan 0.000 0.455 569 F N 2.399 122.365 119.950 0.028 0.000 2.051 569 F HA -0.012 4.515 4.527 -0.000 0.000 0.296 569 F C 2.491 178.341 175.800 0.085 0.000 1.122 569 F CA 1.232 59.250 58.000 0.030 0.000 1.201 569 F CB -0.781 38.199 39.000 -0.032 0.000 0.978 569 F HN 0.135 nan 8.300 nan 0.000 0.472 570 A N -0.804 122.068 122.820 0.087 0.000 2.076 570 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 570 A C 2.107 179.641 177.584 -0.082 0.000 1.160 570 A CA 2.202 54.217 52.037 -0.036 0.000 0.653 570 A CB -1.302 17.764 19.000 0.109 0.000 0.801 570 A HN 0.528 nan 8.150 nan 0.000 0.455 571 T N -1.416 113.118 114.554 -0.034 0.000 2.866 571 T HA -0.048 4.302 4.350 -0.000 0.000 0.250 571 T C 1.837 176.300 174.700 -0.395 0.000 1.033 571 T CA 1.074 63.080 62.100 -0.157 0.000 1.145 571 T CB -0.424 68.451 68.868 0.012 0.000 0.866 571 T HN 0.138 nan 8.240 nan 0.000 0.434 572 V N 1.774 121.665 119.914 -0.037 0.000 2.546 572 V HA -0.161 3.959 4.120 -0.000 0.000 0.254 572 V C 2.352 178.531 176.094 0.142 0.000 1.076 572 V CA 1.546 63.928 62.300 0.137 0.000 1.087 572 V CB -0.432 31.659 31.823 0.447 0.000 0.674 572 V HN 0.323 nan 8.190 nan 0.000 0.470 573 V N 0.065 119.973 119.914 -0.011 0.000 2.488 573 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 573 V C 2.404 178.531 176.094 0.056 0.000 1.046 573 V CA 2.171 64.482 62.300 0.018 0.000 1.053 573 V CB -0.629 31.055 31.823 -0.232 0.000 0.679 573 V HN 0.647 nan 8.190 nan 0.000 0.458 574 K N 0.173 120.560 120.400 -0.023 0.000 2.020 574 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 574 K C 2.153 178.875 176.600 0.204 0.000 1.050 574 K CA 2.156 58.474 56.287 0.051 0.000 0.929 574 K CB -0.353 32.145 32.500 -0.002 0.000 0.714 574 K HN 0.339 nan 8.250 nan 0.000 0.443 575 F N 0.525 120.505 119.950 0.051 0.000 2.171 575 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 575 F C 2.362 178.171 175.800 0.015 0.000 1.090 575 F CA 0.613 58.617 58.000 0.008 0.000 1.293 575 F CB -1.321 37.683 39.000 0.006 0.000 1.013 575 F HN 0.074 nan 8.300 nan 0.000 0.486 576 F N 1.435 121.434 119.950 0.081 0.000 2.146 576 F HA -0.197 4.329 4.527 -0.000 0.000 0.298 576 F C 2.192 177.995 175.800 0.005 0.000 1.096 576 F CA 1.473 59.436 58.000 -0.060 0.000 1.275 576 F CB -0.379 38.343 39.000 -0.463 0.000 1.008 576 F HN -0.123 nan 8.300 nan 0.000 0.480 577 N N 0.307 119.117 118.700 0.185 0.000 2.223 577 N HA -0.170 4.570 4.740 -0.000 0.000 0.185 577 N C 1.675 177.144 175.510 -0.069 0.000 1.016 577 N CA 1.349 54.418 53.050 0.031 0.000 0.863 577 N CB -0.363 38.144 38.487 0.034 0.000 0.983 577 N HN 0.532 nan 8.380 nan 0.000 0.429 578 Q N 0.828 120.611 119.800 -0.028 0.000 1.984 578 Q HA -0.014 4.326 4.340 -0.000 0.000 0.196 578 Q C 2.054 177.957 176.000 -0.162 0.000 0.975 578 Q CA 0.963 56.723 55.803 -0.071 0.000 0.827 578 Q CB -0.097 28.622 28.738 -0.033 0.000 0.894 578 Q HN 0.228 nan 8.270 nan 0.000 0.438 579 K N 0.215 120.493 120.400 -0.204 0.000 2.089 579 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 579 K C 0.626 176.839 176.600 -0.645 0.000 1.048 579 K CA 1.518 57.554 56.287 -0.418 0.000 0.926 579 K CB -0.044 32.187 32.500 -0.448 0.000 0.714 579 K HN 0.124 nan 8.250 nan 0.000 0.448 580 F N 0.636 120.295 119.950 -0.485 0.000 2.668 580 F HA 0.251 4.778 4.527 -0.000 0.000 0.301 580 F C 0.117 175.722 175.800 -0.324 0.000 1.106 580 F CA -0.520 57.199 58.000 -0.468 0.000 1.289 580 F CB 0.102 38.636 39.000 -0.777 0.000 1.006 580 F HN 0.105 nan 8.300 nan 0.000 0.535 581 N N 1.533 120.140 118.700 -0.155 0.000 2.707 581 N HA -0.217 4.522 4.740 -0.000 0.000 0.253 581 N C -0.189 175.127 175.510 -0.323 0.000 0.998 581 N CA 0.432 53.380 53.050 -0.170 0.000 0.751 581 N CB -0.447 37.990 38.487 -0.082 0.000 0.920 581 N HN 0.370 nan 8.380 nan 0.000 0.539 582 A N 0.123 122.730 122.820 -0.356 0.000 2.263 582 A HA 0.645 4.964 4.320 -0.000 0.000 0.318 582 A C -0.193 176.945 177.584 -0.744 0.000 1.111 582 A CA -0.310 51.485 52.037 -0.402 0.000 0.901 582 A CB 0.605 19.610 19.000 0.010 0.000 1.280 582 A HN 0.596 nan 8.150 nan 0.000 0.503 583 H N -0.540 118.580 119.070 0.082 0.000 2.901 583 H HA 0.333 4.889 4.556 -0.001 0.000 0.227 583 H C -0.972 174.388 175.328 0.054 0.000 1.390 583 H CA -0.389 55.698 56.048 0.065 0.000 1.120 583 H CB -0.126 29.668 29.762 0.052 0.000 2.131 583 H HN 0.369 nan 8.280 nan 0.000 0.549 584 L N 1.275 122.537 121.223 0.064 0.000 2.490 584 L HA -0.001 4.339 4.340 -0.000 0.000 0.274 584 L C 0.729 177.673 176.870 0.123 0.000 1.201 584 L CA 0.069 54.901 54.840 -0.013 0.000 0.869 584 L CB 0.426 42.276 42.059 -0.348 0.000 1.123 584 L HN 0.446 nan 8.230 nan 0.000 0.484 585 D N 2.239 122.778 120.400 0.232 0.000 2.487 585 D HA 0.049 4.688 4.640 -0.000 0.000 0.243 585 D C 0.401 176.892 176.300 0.319 0.000 1.154 585 D CA 0.345 54.496 54.000 0.251 0.000 0.876 585 D CB 1.531 42.477 40.800 0.242 0.000 1.161 585 D HN 0.624 nan 8.370 nan 0.000 0.478 586 A N 3.095 126.048 122.820 0.222 0.000 2.390 586 A HA 0.127 4.447 4.320 -0.000 0.000 0.232 586 A C 1.003 178.773 177.584 0.310 0.000 1.233 586 A CA 0.218 52.372 52.037 0.195 0.000 0.907 586 A CB -0.149 18.895 19.000 0.073 0.000 0.967 586 A HN 0.606 nan 8.150 nan 0.000 0.512 587 T N -0.610 114.093 114.554 0.248 0.000 2.868 587 T HA 0.495 4.845 4.350 -0.000 0.000 0.292 587 T C 0.313 175.104 174.700 0.150 0.000 1.028 587 T CA 0.442 62.648 62.100 0.177 0.000 1.059 587 T CB 1.059 69.989 68.868 0.104 0.000 0.991 587 T HN 0.543 nan 8.240 nan 0.000 0.531 588 T N 0.000 114.598 114.554 0.074 0.000 3.816 588 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 588 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 588 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 588 T HN 0.000 nan 8.240 nan 0.000 0.658