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 3hou_1_O DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.601 176.600 0.002 0.000 1.382 3 E CA 0.000 56.400 56.400 0.000 0.000 0.976 3 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 4 E N 0.114 120.315 120.200 0.002 0.000 2.907 4 E HA 0.314 4.664 4.350 0.000 0.000 0.197 4 E C 1.199 177.803 176.600 0.006 0.000 1.150 4 E CA 0.333 56.735 56.400 0.003 0.000 1.134 4 E CB 0.378 30.079 29.700 0.002 0.000 2.214 4 E HN 0.181 nan 8.360 nan 0.000 0.541 5 G N 2.098 110.902 108.800 0.007 0.000 3.287 5 G HA2 0.114 4.074 3.960 0.000 0.000 0.172 5 G HA3 0.114 4.074 3.960 0.000 0.000 0.172 5 G C -2.138 172.772 174.900 0.017 0.000 1.922 5 G CA -0.237 44.870 45.100 0.012 0.000 0.952 5 G HN 0.115 nan 8.290 nan 0.000 0.520 6 P HA 0.258 nan 4.420 nan 0.000 0.276 6 P C -0.861 176.458 177.300 0.031 0.000 1.264 6 P CA 0.124 63.246 63.100 0.036 0.000 0.769 6 P CB 1.430 33.159 31.700 0.048 0.000 0.840 7 Q N 1.557 121.375 119.800 0.031 0.000 2.249 7 Q HA 0.505 4.845 4.340 0.000 0.000 0.226 7 Q C -0.007 176.016 176.000 0.038 0.000 0.983 7 Q CA -0.546 55.271 55.803 0.024 0.000 0.930 7 Q CB 1.103 29.852 28.738 0.018 0.000 1.193 7 Q HN 0.258 nan 8.270 nan 0.000 0.508 8 V N 0.520 120.449 119.914 0.025 0.000 3.126 8 V HA 0.591 4.711 4.120 0.000 0.000 0.314 8 V C -1.011 175.110 176.094 0.045 0.000 1.138 8 V CA -0.885 61.441 62.300 0.044 0.000 1.034 8 V CB 2.355 34.155 31.823 -0.039 0.000 1.075 8 V HN 0.643 nan 8.190 nan 0.000 0.442 9 K N 2.087 122.537 120.400 0.084 0.000 2.956 9 K HA 0.423 4.743 4.320 0.000 0.000 0.239 9 K C -1.037 175.634 176.600 0.118 0.000 1.253 9 K CA -0.284 56.049 56.287 0.077 0.000 0.963 9 K CB 0.938 33.477 32.500 0.065 0.000 1.297 9 K HN 0.539 nan 8.250 nan 0.000 0.566 10 I N 3.097 123.734 120.570 0.112 0.000 2.943 10 I HA -0.189 3.981 4.170 0.000 0.000 0.296 10 I C 1.331 177.526 176.117 0.130 0.000 1.220 10 I CA 0.706 62.098 61.300 0.153 0.000 1.409 10 I CB -0.094 37.955 38.000 0.082 0.000 1.374 10 I HN 0.372 nan 8.210 nan 0.000 0.545 11 R N 5.246 125.828 120.500 0.137 0.000 1.575 11 R HA 0.220 4.560 4.340 0.000 0.000 0.094 11 R C 0.335 176.698 176.300 0.105 0.000 0.590 11 R CA -0.645 55.523 56.100 0.114 0.000 1.957 11 R CB -0.077 30.266 30.300 0.071 0.000 0.778 11 R HN 0.504 nan 8.270 nan 0.000 0.730 12 E N -0.057 120.199 120.200 0.093 0.000 2.478 12 E HA 0.231 4.581 4.350 0.000 0.000 0.262 12 E C -0.747 175.904 176.600 0.084 0.000 1.243 12 E CA 0.529 56.977 56.400 0.080 0.000 1.039 12 E CB 0.307 30.048 29.700 0.069 0.000 0.983 12 E HN 0.578 nan 8.360 nan 0.000 0.479 13 A N 0.558 123.420 122.820 0.070 0.000 2.562 13 A HA 0.472 4.792 4.320 0.000 0.000 0.305 13 A C -0.652 176.963 177.584 0.052 0.000 1.059 13 A CA -0.321 51.758 52.037 0.070 0.000 0.835 13 A CB 0.589 19.630 19.000 0.069 0.000 1.299 13 A HN 0.539 nan 8.150 nan 0.000 0.392 14 S N 1.547 117.277 115.700 0.049 0.000 3.255 14 S HA 0.584 5.054 4.470 0.000 0.000 0.305 14 S C 0.929 175.550 174.600 0.035 0.000 1.067 14 S CA 0.144 58.367 58.200 0.038 0.000 0.966 14 S CB 0.905 64.126 63.200 0.036 0.000 1.366 14 S HN 0.890 nan 8.310 nan 0.000 0.717 15 K N 0.116 120.533 120.400 0.029 0.000 2.361 15 K HA 0.108 4.428 4.320 0.000 0.000 0.196 15 K C -0.034 176.584 176.600 0.030 0.000 1.039 15 K CA 1.073 57.375 56.287 0.026 0.000 1.001 15 K CB -0.165 32.347 32.500 0.020 0.000 0.795 15 K HN 0.532 nan 8.250 nan 0.000 0.495 16 D N -0.485 119.935 120.400 0.034 0.000 2.455 16 D HA 0.099 4.739 4.640 0.000 0.000 0.228 16 D C -0.227 176.101 176.300 0.046 0.000 1.070 16 D CA 0.121 54.143 54.000 0.036 0.000 0.881 16 D CB 0.464 41.282 40.800 0.031 0.000 1.087 16 D HN 0.068 nan 8.370 nan 0.000 0.498 17 N N -0.038 118.694 118.700 0.053 0.000 2.321 17 N HA 0.472 5.212 4.740 0.000 0.000 0.290 17 N C -1.342 174.221 175.510 0.089 0.000 1.212 17 N CA -0.506 52.585 53.050 0.068 0.000 0.767 17 N CB 3.432 41.954 38.487 0.057 0.000 1.494 17 N HN -0.315 nan 8.380 nan 0.000 0.479 18 V N 0.959 120.952 119.914 0.131 0.000 2.564 18 V HA 0.061 4.181 4.120 0.000 0.000 0.259 18 V C -0.346 175.917 176.094 0.282 0.000 0.936 18 V CA -0.743 61.670 62.300 0.189 0.000 0.867 18 V CB 0.850 32.791 31.823 0.198 0.000 1.076 18 V HN 0.615 nan 8.190 nan 0.000 0.476 19 D N 3.691 124.185 120.400 0.157 0.000 2.472 19 D HA 0.308 4.948 4.640 0.000 0.000 0.237 19 D C -0.459 175.953 176.300 0.186 0.000 1.141 19 D CA 0.649 54.694 54.000 0.075 0.000 0.875 19 D CB 0.867 41.688 40.800 0.035 0.000 1.192 19 D HN 0.394 nan 8.370 nan 0.000 0.450 20 F N 0.675 120.617 119.950 -0.013 0.000 2.770 20 F HA 0.477 5.004 4.527 0.000 0.000 0.313 20 F C -1.797 173.956 175.800 -0.078 0.000 1.154 20 F CA -1.187 56.795 58.000 -0.030 0.000 0.923 20 F CB 0.735 39.729 39.000 -0.010 0.000 1.301 20 F HN 0.107 nan 8.300 nan 0.000 0.449 21 I N 3.244 123.902 120.570 0.146 0.000 2.390 21 I HA 0.327 4.497 4.170 0.000 0.000 0.283 21 I C -1.170 175.014 176.117 0.111 0.000 1.016 21 I CA -0.766 60.483 61.300 -0.086 0.000 1.151 21 I CB 1.607 39.467 38.000 -0.234 0.000 1.293 21 I HN 0.554 nan 8.210 nan 0.000 0.458 22 L N 7.565 128.879 121.223 0.151 0.000 2.315 22 L HA 0.292 4.632 4.340 0.000 0.000 0.283 22 L C 0.267 177.207 176.870 0.116 0.000 1.089 22 L CA 0.542 55.532 54.840 0.250 0.000 0.833 22 L CB 0.495 42.777 42.059 0.371 0.000 1.170 22 L HN 0.651 nan 8.230 nan 0.000 0.442 23 S N 2.658 118.399 115.700 0.068 0.000 2.566 23 S HA 0.500 4.970 4.470 0.000 0.000 0.298 23 S C 0.161 174.786 174.600 0.041 0.000 1.083 23 S CA -0.676 57.525 58.200 0.002 0.000 0.978 23 S CB 1.516 64.689 63.200 -0.045 0.000 1.073 23 S HN 0.661 nan 8.310 nan 0.000 0.491 24 N N -0.628 118.084 118.700 0.020 0.000 2.780 24 N HA -0.154 4.586 4.740 0.000 0.000 0.248 24 N C -0.744 174.817 175.510 0.084 0.000 1.102 24 N CA 0.915 53.987 53.050 0.037 0.000 0.697 24 N CB -1.721 36.779 38.487 0.023 0.000 1.028 24 N HN 0.653 nan 8.380 nan 0.000 0.554 25 V N -1.117 118.897 119.914 0.167 0.000 3.103 25 V HA 0.542 4.662 4.120 0.000 0.000 0.318 25 V C 0.521 176.759 176.094 0.240 0.000 1.114 25 V CA -0.919 61.493 62.300 0.187 0.000 1.020 25 V CB 1.786 33.734 31.823 0.209 0.000 1.085 25 V HN 0.172 nan 8.190 nan 0.000 0.446 26 D N -0.130 120.349 120.400 0.132 0.000 2.264 26 D HA 0.358 4.998 4.640 0.000 0.000 0.249 26 D C 0.702 177.026 176.300 0.040 0.000 1.070 26 D CA -0.479 53.586 54.000 0.108 0.000 0.912 26 D CB 1.589 42.417 40.800 0.047 0.000 1.193 26 D HN 0.480 nan 8.370 nan 0.000 0.427 27 L N 4.120 125.395 121.223 0.086 0.000 2.012 27 L HA -0.111 4.229 4.340 0.000 0.000 0.210 27 L C 1.942 178.723 176.870 -0.149 0.000 1.073 27 L CA 2.341 57.117 54.840 -0.106 0.000 0.748 27 L CB -1.030 41.033 42.059 0.007 0.000 0.891 27 L HN 0.583 nan 8.230 nan 0.000 0.431 28 A N -0.402 122.383 122.820 -0.059 0.000 1.894 28 A HA -0.402 3.918 4.320 0.000 0.000 0.220 28 A C 2.480 180.016 177.584 -0.081 0.000 1.237 28 A CA 3.055 55.057 52.037 -0.058 0.000 0.660 28 A CB -0.983 18.002 19.000 -0.025 0.000 0.835 28 A HN 0.647 nan 8.150 nan 0.000 0.461 29 M N -0.805 118.753 119.600 -0.070 0.000 2.065 29 M HA -0.137 4.343 4.480 0.000 0.000 0.259 29 M C 2.340 178.582 176.300 -0.097 0.000 1.069 29 M CA 1.938 57.200 55.300 -0.062 0.000 1.110 29 M CB -0.312 32.270 32.600 -0.030 0.000 1.328 29 M HN 0.469 nan 8.290 nan 0.000 0.405 30 A N 0.393 123.087 122.820 -0.210 0.000 1.927 30 A HA -0.275 4.045 4.320 0.000 0.000 0.220 30 A C 1.797 179.340 177.584 -0.069 0.000 1.185 30 A CA 2.459 54.340 52.037 -0.260 0.000 0.639 30 A CB -1.238 17.179 19.000 -0.972 0.000 0.820 30 A HN 0.704 nan 8.150 nan 0.000 0.451 31 N N -0.279 118.331 118.700 -0.150 0.000 2.109 31 N HA -0.093 4.647 4.740 0.000 0.000 0.188 31 N C 1.884 177.307 175.510 -0.145 0.000 1.034 31 N CA 1.846 54.760 53.050 -0.227 0.000 0.846 31 N CB -0.351 37.993 38.487 -0.238 0.000 1.010 31 N HN 0.328 nan 8.380 nan 0.000 0.425 32 S N 0.528 116.170 115.700 -0.097 0.000 2.372 32 S HA -0.180 4.290 4.470 0.000 0.000 0.227 32 S C 1.795 176.371 174.600 -0.041 0.000 1.044 32 S CA 1.320 59.483 58.200 -0.063 0.000 1.050 32 S CB -0.652 62.521 63.200 -0.044 0.000 0.901 32 S HN 0.425 nan 8.310 nan 0.000 0.447 33 L N 2.391 123.600 121.223 -0.023 0.000 2.012 33 L HA -0.086 4.254 4.340 0.000 0.000 0.210 33 L C 2.325 179.208 176.870 0.023 0.000 1.073 33 L CA 1.927 56.775 54.840 0.013 0.000 0.748 33 L CB -0.789 41.296 42.059 0.044 0.000 0.891 33 L HN 0.213 nan 8.230 nan 0.000 0.431 34 R N -0.408 120.096 120.500 0.008 0.000 2.094 34 R HA -0.215 4.125 4.340 0.000 0.000 0.239 34 R C 2.383 178.667 176.300 -0.027 0.000 1.137 34 R CA 2.143 58.242 56.100 -0.002 0.000 0.943 34 R CB -0.257 29.971 30.300 -0.120 0.000 0.850 34 R HN 0.424 nan 8.270 nan 0.000 0.433 35 R N -0.011 120.453 120.500 -0.061 0.000 2.070 35 R HA -0.087 4.253 4.340 0.000 0.000 0.233 35 R C 2.425 178.716 176.300 -0.014 0.000 1.137 35 R CA 1.685 57.758 56.100 -0.046 0.000 0.945 35 R CB -0.705 29.559 30.300 -0.059 0.000 0.845 35 R HN 0.097 nan 8.270 nan 0.000 0.430 36 V N 1.963 121.871 119.914 -0.010 0.000 2.317 36 V HA -0.328 3.792 4.120 0.000 0.000 0.251 36 V C 2.464 178.569 176.094 0.019 0.000 1.065 36 V CA 2.059 64.362 62.300 0.004 0.000 1.049 36 V CB -0.538 31.288 31.823 0.005 0.000 0.651 36 V HN 0.357 nan 8.190 nan 0.000 0.450 37 M N -1.030 118.586 119.600 0.027 0.000 2.149 37 M HA -0.166 4.314 4.480 0.000 0.000 0.261 37 M C 2.118 178.442 176.300 0.040 0.000 1.064 37 M CA 1.989 57.314 55.300 0.042 0.000 1.102 37 M CB -0.520 32.118 32.600 0.063 0.000 1.369 37 M HN 0.323 nan 8.290 nan 0.000 0.408 38 I N -0.302 120.287 120.570 0.030 0.000 2.235 38 I HA -0.145 4.025 4.170 0.000 0.000 0.241 38 I C 2.684 178.824 176.117 0.037 0.000 1.085 38 I CA 1.174 62.492 61.300 0.030 0.000 1.378 38 I CB -0.535 37.474 38.000 0.015 0.000 1.076 38 I HN 0.203 nan 8.210 nan 0.000 0.415 39 A N 0.436 123.274 122.820 0.029 0.000 1.887 39 A HA -0.040 4.280 4.320 0.000 0.000 0.212 39 A C 1.912 179.521 177.584 0.041 0.000 1.198 39 A CA 0.960 53.018 52.037 0.036 0.000 0.628 39 A CB -0.280 18.732 19.000 0.020 0.000 0.847 39 A HN 0.410 nan 8.150 nan 0.000 0.449 40 E N -0.611 119.607 120.200 0.030 0.000 2.501 40 E HA 0.291 4.641 4.350 0.000 0.000 0.201 40 E C -0.568 176.053 176.600 0.036 0.000 1.016 40 E CA -0.363 56.053 56.400 0.027 0.000 0.920 40 E CB 0.433 30.139 29.700 0.011 0.000 1.023 40 E HN 0.532 nan 8.360 nan 0.000 0.474 41 I N 3.254 123.850 120.570 0.044 0.000 2.533 41 I HA 0.087 4.257 4.170 0.000 0.000 0.284 41 I C -2.177 173.972 176.117 0.053 0.000 1.109 41 I CA -2.056 59.270 61.300 0.043 0.000 1.412 41 I CB 0.445 38.470 38.000 0.043 0.000 1.396 41 I HN -0.257 nan 8.210 nan 0.000 0.543 42 P HA 0.146 nan 4.420 nan 0.000 0.268 42 P C -0.572 176.747 177.300 0.032 0.000 1.205 42 P CA 0.160 63.267 63.100 0.013 0.000 0.771 42 P CB 0.783 32.457 31.700 -0.043 0.000 0.858 43 T N 1.715 116.316 114.554 0.078 0.000 2.787 43 T HA 0.549 4.899 4.350 0.000 0.000 0.297 43 T C -1.318 173.525 174.700 0.239 0.000 1.221 43 T CA -0.566 61.628 62.100 0.157 0.000 1.006 43 T CB 0.814 69.818 68.868 0.226 0.000 1.328 43 T HN 0.233 nan 8.240 nan 0.000 0.509 44 L N 1.441 122.784 121.223 0.200 0.000 2.346 44 L HA 0.913 5.253 4.340 0.000 0.000 0.276 44 L C -1.084 175.887 176.870 0.168 0.000 1.006 44 L CA -0.401 54.566 54.840 0.211 0.000 0.817 44 L CB 1.093 43.197 42.059 0.077 0.000 1.272 44 L HN 0.836 nan 8.230 nan 0.000 0.421 45 A N 4.980 127.900 122.820 0.167 0.000 2.594 45 A HA 0.551 4.871 4.320 0.000 0.000 0.295 45 A C -0.898 176.636 177.584 -0.082 0.000 1.071 45 A CA -0.693 51.280 52.037 -0.106 0.000 0.685 45 A CB 1.051 19.748 19.000 -0.506 0.000 1.285 45 A HN 0.687 nan 8.150 nan 0.000 0.405 46 I N 1.094 121.599 120.570 -0.108 0.000 2.683 46 I HA 0.060 4.230 4.170 0.000 0.000 0.286 46 I C 0.284 176.358 176.117 -0.073 0.000 1.175 46 I CA 1.071 62.337 61.300 -0.057 0.000 1.429 46 I CB 0.615 38.583 38.000 -0.054 0.000 1.371 46 I HN 0.823 nan 8.210 nan 0.000 0.569 47 D N 3.807 124.222 120.400 0.026 0.000 2.822 47 D HA 0.184 4.824 4.640 0.000 0.000 0.327 47 D C -0.728 175.631 176.300 0.099 0.000 1.577 47 D CA -0.009 54.034 54.000 0.072 0.000 0.785 47 D CB 0.542 41.494 40.800 0.253 0.000 1.199 47 D HN 0.367 nan 8.370 nan 0.000 0.443 48 S N -0.078 115.663 115.700 0.068 0.000 2.551 48 S HA 0.307 4.777 4.470 0.000 0.000 0.325 48 S C -1.985 172.648 174.600 0.056 0.000 0.963 48 S CA -0.593 57.651 58.200 0.073 0.000 0.876 48 S CB 0.590 63.854 63.200 0.106 0.000 1.132 48 S HN -0.058 nan 8.310 nan 0.000 0.458 49 V N 5.144 125.086 119.914 0.046 0.000 2.349 49 V HA 0.444 4.564 4.120 0.000 0.000 0.284 49 V C 0.130 176.244 176.094 0.034 0.000 1.014 49 V CA -0.590 61.732 62.300 0.036 0.000 0.826 49 V CB 1.384 33.225 31.823 0.031 0.000 1.009 49 V HN 0.849 nan 8.190 nan 0.000 0.431 50 E N 4.788 125.009 120.200 0.035 0.000 2.052 50 E HA 0.335 4.685 4.350 0.000 0.000 0.283 50 E C -0.994 175.617 176.600 0.019 0.000 1.071 50 E CA -0.334 56.083 56.400 0.029 0.000 0.851 50 E CB 1.285 31.006 29.700 0.036 0.000 1.066 50 E HN 0.462 nan 8.360 nan 0.000 0.396 51 V N 5.388 125.309 119.914 0.013 0.000 2.406 51 V HA 0.038 4.158 4.120 0.000 0.000 0.272 51 V C 1.103 177.196 176.094 -0.001 0.000 1.043 51 V CA 0.088 62.391 62.300 0.004 0.000 0.915 51 V CB 1.216 33.040 31.823 0.002 0.000 0.988 51 V HN 0.875 nan 8.190 nan 0.000 0.466 52 E N 3.837 124.033 120.200 -0.007 0.000 2.132 52 E HA 0.078 4.428 4.350 0.000 0.000 0.193 52 E C 0.345 176.931 176.600 -0.023 0.000 0.951 52 E CA 0.590 56.984 56.400 -0.010 0.000 0.843 52 E CB 0.639 30.335 29.700 -0.007 0.000 0.807 52 E HN 0.647 nan 8.360 nan 0.000 0.467 53 T N 0.018 114.552 114.554 -0.034 0.000 2.993 53 T HA 0.395 4.745 4.350 0.000 0.000 0.312 53 T C -1.850 172.811 174.700 -0.065 0.000 1.115 53 T CA -0.798 61.270 62.100 -0.054 0.000 1.027 53 T CB 1.511 70.335 68.868 -0.073 0.000 1.116 53 T HN 0.258 nan 8.240 nan 0.000 0.464 54 N N 0.467 119.126 118.700 -0.069 0.000 2.493 54 N HA 0.420 5.160 4.740 0.000 0.000 0.279 54 N C -0.239 175.224 175.510 -0.079 0.000 1.082 54 N CA -0.628 52.378 53.050 -0.074 0.000 0.963 54 N CB 1.528 39.983 38.487 -0.053 0.000 1.627 54 N HN 0.523 nan 8.380 nan 0.000 0.499 55 T N -1.189 113.307 114.554 -0.096 0.000 3.399 55 T HA 0.263 4.613 4.350 0.000 0.000 0.305 55 T C 0.188 174.838 174.700 -0.084 0.000 0.983 55 T CA -0.234 61.813 62.100 -0.087 0.000 0.967 55 T CB -0.496 68.311 68.868 -0.102 0.000 1.186 55 T HN 0.396 nan 8.240 nan 0.000 0.504 56 T N 1.640 116.139 114.554 -0.091 0.000 2.689 56 T HA 0.281 4.631 4.350 0.000 0.000 0.308 56 T C 1.730 176.370 174.700 -0.100 0.000 1.021 56 T CA -0.347 61.693 62.100 -0.100 0.000 0.973 56 T CB 0.773 69.566 68.868 -0.125 0.000 1.113 56 T HN 0.059 nan 8.240 nan 0.000 0.522 57 V N -0.398 119.445 119.914 -0.119 0.000 3.406 57 V HA 0.174 4.294 4.120 0.000 0.000 0.263 57 V C 0.872 176.870 176.094 -0.159 0.000 1.172 57 V CA 0.586 62.819 62.300 -0.112 0.000 1.140 57 V CB -0.980 30.781 31.823 -0.103 0.000 0.784 57 V HN 0.492 nan 8.190 nan 0.000 0.467 58 L N 0.831 121.907 121.223 -0.245 0.000 2.399 58 L HA 0.675 5.015 4.340 0.000 0.000 0.266 58 L C 0.513 177.286 176.870 -0.162 0.000 1.114 58 L CA -0.183 54.425 54.840 -0.386 0.000 0.804 58 L CB 0.962 42.630 42.059 -0.651 0.000 1.146 58 L HN 0.213 nan 8.230 nan 0.000 0.451 59 A N 1.241 124.043 122.820 -0.030 0.000 2.286 59 A HA 0.257 4.577 4.320 0.000 0.000 0.286 59 A C 0.524 178.154 177.584 0.077 0.000 1.097 59 A CA -0.445 51.624 52.037 0.053 0.000 0.821 59 A CB 0.426 19.493 19.000 0.112 0.000 1.076 59 A HN 0.865 nan 8.150 nan 0.000 0.490 60 D N 0.650 121.079 120.400 0.048 0.000 2.160 60 D HA -0.246 4.394 4.640 0.000 0.000 0.189 60 D C 1.849 178.202 176.300 0.089 0.000 1.003 60 D CA 2.147 56.176 54.000 0.047 0.000 0.846 60 D CB -0.035 40.782 40.800 0.029 0.000 0.949 60 D HN 0.796 nan 8.370 nan 0.000 0.446 61 E N 0.574 120.832 120.200 0.096 0.000 2.268 61 E HA -0.202 4.148 4.350 0.000 0.000 0.195 61 E C 2.024 178.734 176.600 0.184 0.000 0.995 61 E CA 0.533 56.994 56.400 0.102 0.000 0.836 61 E CB -0.718 29.011 29.700 0.049 0.000 0.763 61 E HN 0.524 nan 8.360 nan 0.000 0.491 62 F N 1.556 121.525 119.950 0.031 0.000 2.084 62 F HA -0.108 4.419 4.527 0.000 0.000 0.296 62 F C 2.306 178.149 175.800 0.071 0.000 1.111 62 F CA 1.118 59.151 58.000 0.055 0.000 1.224 62 F CB 0.054 39.070 39.000 0.026 0.000 0.991 62 F HN -0.125 nan 8.300 nan 0.000 0.471 63 I N 0.475 121.251 120.570 0.343 0.000 2.202 63 I HA -0.290 3.880 4.170 0.000 0.000 0.242 63 I C 2.802 179.001 176.117 0.138 0.000 1.091 63 I CA 1.088 62.488 61.300 0.167 0.000 1.368 63 I CB -1.087 36.936 38.000 0.038 0.000 1.058 63 I HN 0.209 nan 8.210 nan 0.000 0.410 64 A N 0.473 123.368 122.820 0.126 0.000 1.917 64 A HA -0.344 3.976 4.320 0.000 0.000 0.219 64 A C 2.218 179.878 177.584 0.126 0.000 1.182 64 A CA 2.444 54.537 52.037 0.094 0.000 0.633 64 A CB -1.077 17.972 19.000 0.081 0.000 0.819 64 A HN 0.566 nan 8.150 nan 0.000 0.448 65 H N 0.522 119.625 119.070 0.054 0.000 2.267 65 H HA -0.143 4.413 4.556 0.000 0.000 0.297 65 H C 2.231 177.573 175.328 0.024 0.000 1.080 65 H CA 2.327 58.393 56.048 0.031 0.000 1.278 65 H CB -0.283 29.480 29.762 0.002 0.000 1.365 65 H HN 0.539 nan 8.280 nan 0.000 0.489 66 R N 0.198 120.637 120.500 -0.101 0.000 2.097 66 R HA -0.139 4.201 4.340 0.000 0.000 0.236 66 R C 2.716 178.936 176.300 -0.133 0.000 1.135 66 R CA 1.735 57.722 56.100 -0.188 0.000 0.934 66 R CB -1.011 29.275 30.300 -0.024 0.000 0.846 66 R HN 0.328 nan 8.270 nan 0.000 0.431 67 L N 0.822 122.013 121.223 -0.054 0.000 2.211 67 L HA -0.210 4.130 4.340 0.000 0.000 0.216 67 L C 2.539 179.358 176.870 -0.086 0.000 1.092 67 L CA 1.483 56.293 54.840 -0.051 0.000 0.767 67 L CB -0.848 41.200 42.059 -0.018 0.000 0.894 67 L HN 0.479 nan 8.230 nan 0.000 0.437 68 G N -0.370 108.365 108.800 -0.108 0.000 2.430 68 G HA2 -0.080 3.880 3.960 0.000 0.000 0.216 68 G HA3 -0.080 3.880 3.960 0.000 0.000 0.216 68 G C 1.351 176.112 174.900 -0.232 0.000 1.146 68 G CA 0.186 45.188 45.100 -0.163 0.000 0.793 68 G HN 0.240 nan 8.290 nan 0.000 0.537 69 L N 0.768 121.850 121.223 -0.235 0.000 2.418 69 L HA 0.323 4.663 4.340 0.000 0.000 0.218 69 L C 1.100 177.878 176.870 -0.154 0.000 1.125 69 L CA 0.001 54.704 54.840 -0.228 0.000 0.835 69 L CB -0.342 41.564 42.059 -0.255 0.000 0.953 69 L HN 0.077 nan 8.230 nan 0.000 0.454 70 I N 3.700 124.195 120.570 -0.125 0.000 2.664 70 I HA 0.017 4.187 4.170 0.000 0.000 0.284 70 I C -1.614 174.462 176.117 -0.070 0.000 1.154 70 I CA -1.379 59.875 61.300 -0.076 0.000 1.402 70 I CB 0.185 38.153 38.000 -0.053 0.000 1.395 70 I HN 0.011 nan 8.210 nan 0.000 0.545 71 P HA 0.191 nan 4.420 nan 0.000 0.269 71 P C -0.947 176.346 177.300 -0.011 0.000 1.209 71 P CA 0.063 63.145 63.100 -0.030 0.000 0.776 71 P CB 1.109 32.801 31.700 -0.013 0.000 0.876 72 L N 0.749 121.970 121.223 -0.003 0.000 2.393 72 L HA 0.358 4.698 4.340 0.000 0.000 0.260 72 L C 0.263 177.150 176.870 0.028 0.000 1.002 72 L CA -1.331 53.516 54.840 0.011 0.000 0.818 72 L CB 1.986 44.041 42.059 -0.008 0.000 1.369 72 L HN 0.263 nan 8.230 nan 0.000 0.412 73 Q N 0.607 120.433 119.800 0.044 0.000 2.315 73 Q HA 0.136 4.476 4.340 0.000 0.000 0.289 73 Q C -0.269 175.751 176.000 0.034 0.000 1.044 73 Q CA 0.733 56.570 55.803 0.058 0.000 0.920 73 Q CB 0.847 29.655 28.738 0.116 0.000 1.214 73 Q HN 0.587 nan 8.270 nan 0.000 0.392 74 S N 3.557 119.278 115.700 0.036 0.000 3.073 74 S HA 0.077 4.547 4.470 0.000 0.000 0.252 74 S C 0.529 175.140 174.600 0.018 0.000 0.953 74 S CA -0.271 57.944 58.200 0.025 0.000 1.105 74 S CB -0.017 63.205 63.200 0.037 0.000 1.070 74 S HN 0.755 nan 8.310 nan 0.000 0.574 75 M N 2.506 122.121 119.600 0.024 0.000 2.065 75 M HA -0.059 4.421 4.480 0.000 0.000 0.259 75 M C 0.486 176.791 176.300 0.008 0.000 1.069 75 M CA 1.996 57.307 55.300 0.019 0.000 1.110 75 M CB -0.113 32.503 32.600 0.027 0.000 1.328 75 M HN 0.003 nan 8.290 nan 0.000 0.405 76 D N 0.087 120.491 120.400 0.006 0.000 2.460 76 D HA 0.057 4.697 4.640 0.000 0.000 0.229 76 D C 1.484 177.771 176.300 -0.022 0.000 1.170 76 D CA 0.042 54.039 54.000 -0.005 0.000 0.827 76 D CB -0.084 40.717 40.800 0.001 0.000 0.973 76 D HN 0.308 nan 8.370 nan 0.000 0.496 77 I N 0.974 121.528 120.570 -0.027 0.000 2.423 77 I HA -0.213 3.957 4.170 0.000 0.000 0.254 77 I C 1.937 178.003 176.117 -0.084 0.000 1.151 77 I CA 1.190 62.456 61.300 -0.056 0.000 1.421 77 I CB -0.312 37.659 38.000 -0.048 0.000 1.079 77 I HN -0.026 nan 8.210 nan 0.000 0.431 78 E N 0.505 120.671 120.200 -0.057 0.000 2.401 78 E HA -0.208 4.142 4.350 0.000 0.000 0.199 78 E C 1.396 177.964 176.600 -0.054 0.000 1.023 78 E CA 0.671 57.037 56.400 -0.056 0.000 0.859 78 E CB 0.001 29.683 29.700 -0.029 0.000 0.780 78 E HN 0.677 nan 8.360 nan 0.000 0.523 79 Q N -0.351 119.420 119.800 -0.049 0.000 2.182 79 Q HA 0.248 4.588 4.340 0.000 0.000 0.270 79 Q C -0.538 175.435 176.000 -0.045 0.000 0.861 79 Q CA -0.387 55.394 55.803 -0.037 0.000 1.098 79 Q CB 0.423 29.149 28.738 -0.019 0.000 1.188 79 Q HN 0.024 nan 8.270 nan 0.000 0.464 80 L N 0.104 121.280 121.223 -0.079 0.000 2.341 80 L HA 0.583 4.923 4.340 0.000 0.000 0.267 80 L C -1.066 175.727 176.870 -0.128 0.000 1.009 80 L CA -0.676 54.113 54.840 -0.085 0.000 0.819 80 L CB 2.221 44.223 42.059 -0.095 0.000 1.323 80 L HN 0.156 nan 8.230 nan 0.000 0.425 81 E N 2.090 122.238 120.200 -0.087 0.000 2.212 81 E HA 0.273 4.623 4.350 0.000 0.000 0.270 81 E C -1.518 175.041 176.600 -0.069 0.000 0.956 81 E CA -0.724 55.632 56.400 -0.073 0.000 0.825 81 E CB 1.332 31.038 29.700 0.010 0.000 1.167 81 E HN 0.486 nan 8.360 nan 0.000 0.400 82 Y N 1.344 121.614 120.300 -0.050 0.000 2.436 82 Y HA -0.082 4.468 4.550 0.000 0.000 0.336 82 Y C 1.827 177.695 175.900 -0.054 0.000 1.049 82 Y CA -0.014 58.045 58.100 -0.068 0.000 1.294 82 Y CB 0.672 39.071 38.460 -0.102 0.000 1.179 82 Y HN 0.578 nan 8.280 nan 0.000 0.520 83 S N 2.801 118.573 115.700 0.119 0.000 2.413 83 S HA -0.367 4.103 4.470 0.000 0.000 0.237 83 S C 1.786 176.402 174.600 0.027 0.000 1.044 83 S CA 1.736 59.982 58.200 0.077 0.000 1.024 83 S CB -0.498 62.764 63.200 0.103 0.000 0.829 83 S HN 0.855 nan 8.310 nan 0.000 0.475 84 R N 1.378 121.888 120.500 0.017 0.000 2.293 84 R HA 0.037 4.377 4.340 0.000 0.000 0.219 84 R C 0.808 177.044 176.300 -0.106 0.000 1.091 84 R CA 1.549 57.617 56.100 -0.053 0.000 1.004 84 R CB -0.414 29.831 30.300 -0.091 0.000 0.865 84 R HN 0.355 nan 8.270 nan 0.000 0.469 85 D N 0.056 120.407 120.400 -0.082 0.000 2.422 85 D HA 0.020 4.660 4.640 0.000 0.000 0.218 85 D C 0.256 176.394 176.300 -0.270 0.000 1.047 85 D CA 0.022 53.922 54.000 -0.167 0.000 0.885 85 D CB -0.053 40.714 40.800 -0.054 0.000 1.035 85 D HN 0.176 nan 8.370 nan 0.000 0.502 86 C N 1.151 120.381 119.300 -0.117 0.000 2.662 86 C HA 0.066 4.526 4.460 0.000 0.000 0.420 86 C C 1.503 176.427 174.990 -0.110 0.000 1.314 86 C CA -0.282 58.709 59.018 -0.045 0.000 1.963 86 C CB -1.063 26.705 27.740 0.047 0.000 2.686 86 C HN 0.142 nan 8.230 nan 0.000 0.609 87 F N 3.794 123.761 119.950 0.029 0.000 2.802 87 F HA 0.129 4.656 4.527 0.000 0.000 0.300 87 F C 1.866 177.678 175.800 0.021 0.000 1.168 87 F CA -0.093 57.919 58.000 0.021 0.000 1.433 87 F CB -0.908 38.101 39.000 0.016 0.000 1.115 87 F HN 0.758 nan 8.300 nan 0.000 0.582 88 C N -0.033 119.371 119.300 0.173 0.000 2.580 88 C HA 0.284 4.744 4.460 0.000 0.000 0.371 88 C C 0.645 175.679 174.990 0.074 0.000 1.308 88 C CA -1.247 57.842 59.018 0.117 0.000 2.428 88 C CB 0.414 28.215 27.740 0.103 0.000 2.529 88 C HN 0.545 nan 8.230 nan 0.000 0.657 89 E N 1.763 121.990 120.200 0.046 0.000 2.129 89 E HA 0.238 4.588 4.350 0.000 0.000 0.283 89 E C 0.285 176.873 176.600 -0.019 0.000 1.080 89 E CA 0.568 56.977 56.400 0.015 0.000 0.867 89 E CB 0.270 29.975 29.700 0.007 0.000 1.056 89 E HN 0.932 nan 8.360 nan 0.000 0.404 90 D N 3.138 123.526 120.400 -0.020 0.000 4.210 90 D HA -0.262 4.378 4.640 0.000 0.000 0.189 90 D C -0.645 175.669 176.300 0.023 0.000 0.996 90 D CA 2.348 56.315 54.000 -0.055 0.000 2.266 90 D CB -1.232 39.462 40.800 -0.177 0.000 1.151 90 D HN 0.938 nan 8.370 nan 0.000 0.424 91 H N -0.994 118.096 119.070 0.032 0.000 2.987 91 H HA 0.577 5.133 4.556 0.000 0.000 0.316 91 H C -0.508 174.840 175.328 0.034 0.000 1.380 91 H CA -0.679 55.390 56.048 0.034 0.000 1.160 91 H CB 1.242 31.026 29.762 0.036 0.000 1.865 91 H HN 0.829 nan 8.280 nan 0.000 0.521 92 C N -0.110 119.349 119.300 0.265 0.000 3.276 92 C HA 0.324 4.784 4.460 0.000 0.000 0.370 92 C C 0.646 175.658 174.990 0.037 0.000 1.624 92 C CA -0.484 58.626 59.018 0.154 0.000 1.179 92 C CB 1.241 29.051 27.740 0.117 0.000 1.909 92 C HN 0.922 nan 8.230 nan 0.000 0.434 93 D N -0.160 120.256 120.400 0.027 0.000 2.347 93 D HA -0.049 4.591 4.640 0.000 0.000 0.215 93 D C 1.508 177.809 176.300 0.002 0.000 0.976 93 D CA 0.890 54.888 54.000 -0.004 0.000 0.884 93 D CB -0.117 40.685 40.800 0.004 0.000 0.915 93 D HN 0.590 nan 8.370 nan 0.000 0.526 94 K N 0.445 120.861 120.400 0.025 0.000 2.418 94 K HA -0.035 4.285 4.320 0.000 0.000 0.195 94 K C 1.308 177.920 176.600 0.019 0.000 1.035 94 K CA 0.602 56.906 56.287 0.028 0.000 1.003 94 K CB 0.255 32.787 32.500 0.053 0.000 0.793 94 K HN 0.278 nan 8.250 nan 0.000 0.494 95 C N -2.163 117.147 119.300 0.016 0.000 4.154 95 C HA 0.369 4.829 4.460 0.000 0.000 0.359 95 C C 0.263 175.245 174.990 -0.013 0.000 1.702 95 C CA -0.241 58.782 59.018 0.009 0.000 1.900 95 C CB -0.389 27.380 27.740 0.049 0.000 3.051 95 C HN 0.192 nan 8.230 nan 0.000 0.670 96 S N -0.168 115.503 115.700 -0.049 0.000 2.638 96 S HA 0.840 5.310 4.470 0.000 0.000 0.274 96 S C -1.490 173.042 174.600 -0.113 0.000 1.157 96 S CA -0.411 57.731 58.200 -0.097 0.000 0.826 96 S CB 1.669 64.741 63.200 -0.213 0.000 1.139 96 S HN 0.547 nan 8.310 nan 0.000 0.474 97 V N 1.279 121.126 119.914 -0.112 0.000 2.588 97 V HA 0.614 4.734 4.120 0.000 0.000 0.304 97 V C -0.878 175.150 176.094 -0.110 0.000 1.042 97 V CA -0.627 61.611 62.300 -0.103 0.000 0.877 97 V CB 1.752 33.520 31.823 -0.093 0.000 0.996 97 V HN 0.842 nan 8.190 nan 0.000 0.425 98 V N 5.809 125.663 119.914 -0.099 0.000 2.417 98 V HA 0.502 4.622 4.120 0.000 0.000 0.291 98 V C -0.215 175.853 176.094 -0.044 0.000 1.024 98 V CA -0.518 61.737 62.300 -0.075 0.000 0.861 98 V CB 1.574 33.359 31.823 -0.064 0.000 0.985 98 V HN 0.524 nan 8.190 nan 0.000 0.436 99 L N 3.679 124.884 121.223 -0.029 0.000 2.332 99 L HA 0.764 5.104 4.340 0.000 0.000 0.269 99 L C 0.213 177.083 176.870 -0.001 0.000 1.016 99 L CA -0.205 54.626 54.840 -0.016 0.000 0.809 99 L CB 2.164 44.213 42.059 -0.015 0.000 1.280 99 L HN 0.634 nan 8.230 nan 0.000 0.447 100 T N 1.590 116.149 114.554 0.007 0.000 2.906 100 T HA 0.698 5.048 4.350 0.000 0.000 0.295 100 T C -1.051 173.659 174.700 0.016 0.000 1.061 100 T CA -0.495 61.613 62.100 0.013 0.000 1.000 100 T CB 2.581 71.460 68.868 0.017 0.000 1.103 100 T HN 0.335 nan 8.240 nan 0.000 0.486 101 L N 2.169 123.401 121.223 0.015 0.000 2.464 101 L HA 0.540 4.880 4.340 0.000 0.000 0.266 101 L C -1.547 175.332 176.870 0.015 0.000 0.965 101 L CA -0.196 54.653 54.840 0.015 0.000 0.833 101 L CB 1.872 43.935 42.059 0.007 0.000 1.296 101 L HN 0.667 nan 8.230 nan 0.000 0.405 102 Q N 4.569 124.383 119.800 0.025 0.000 2.275 102 Q HA 0.809 5.149 4.340 0.000 0.000 0.258 102 Q C -1.460 174.569 176.000 0.048 0.000 0.960 102 Q CA -0.762 55.058 55.803 0.030 0.000 0.801 102 Q CB 2.340 31.103 28.738 0.041 0.000 1.302 102 Q HN 0.715 nan 8.270 nan 0.000 0.433 103 A N 2.838 125.682 122.820 0.041 0.000 2.475 103 A HA 0.922 5.242 4.320 0.000 0.000 0.301 103 A C -1.841 175.812 177.584 0.114 0.000 1.059 103 A CA -0.577 51.504 52.037 0.073 0.000 0.710 103 A CB 1.581 20.602 19.000 0.035 0.000 1.288 103 A HN 0.713 nan 8.150 nan 0.000 0.408 104 F N 0.868 120.818 119.950 -0.001 0.000 2.596 104 F HA 0.553 5.080 4.527 0.000 0.000 0.311 104 F C 0.614 176.413 175.800 -0.002 0.000 1.116 104 F CA -0.731 57.268 58.000 -0.003 0.000 0.957 104 F CB 1.919 40.919 39.000 0.000 0.000 1.250 104 F HN 0.810 nan 8.300 nan 0.000 0.444 105 G N 3.641 112.766 108.800 0.543 0.000 2.621 105 G HA2 0.203 4.163 3.960 0.000 0.000 0.306 105 G HA3 0.203 4.163 3.960 0.000 0.000 0.306 105 G C 0.057 175.043 174.900 0.143 0.000 0.893 105 G CA -0.029 45.223 45.100 0.253 0.000 1.486 105 G HN 0.752 nan 8.290 nan 0.000 0.477 106 E N 1.563 121.773 120.200 0.017 0.000 2.079 106 E HA -0.001 4.349 4.350 0.000 0.000 0.191 106 E C 2.104 178.683 176.600 -0.035 0.000 0.961 106 E CA 0.520 56.863 56.400 -0.095 0.000 0.823 106 E CB 0.045 29.672 29.700 -0.123 0.000 0.789 106 E HN 0.516 nan 8.360 nan 0.000 0.459 107 S N 0.867 116.564 115.700 -0.005 0.000 2.558 107 S HA -0.028 4.442 4.470 0.000 0.000 0.288 107 S C 0.702 175.308 174.600 0.011 0.000 1.318 107 S CA -0.040 58.162 58.200 0.003 0.000 1.056 107 S CB 0.736 63.946 63.200 0.015 0.000 0.853 107 S HN 0.191 nan 8.310 nan 0.000 0.505 108 E N 1.376 121.580 120.200 0.006 0.000 2.512 108 E HA 0.016 4.366 4.350 0.000 0.000 0.195 108 E C -0.125 176.483 176.600 0.013 0.000 1.083 108 E CA 0.218 56.624 56.400 0.010 0.000 0.873 108 E CB 0.017 29.720 29.700 0.004 0.000 0.897 108 E HN 0.768 nan 8.360 nan 0.000 0.514 109 S N 0.082 115.791 115.700 0.016 0.000 2.733 109 S HA 0.184 4.654 4.470 0.000 0.000 0.307 109 S C -0.174 174.440 174.600 0.022 0.000 1.127 109 S CA -0.841 57.369 58.200 0.017 0.000 1.097 109 S CB 1.372 64.582 63.200 0.015 0.000 1.003 109 S HN -0.068 nan 8.310 nan 0.000 0.477 110 T N 3.717 118.282 114.554 0.018 0.000 1.852 110 T HA -0.146 4.204 4.350 0.000 0.000 0.699 110 T C 0.260 174.976 174.700 0.026 0.000 0.995 110 T CA 1.126 63.235 62.100 0.015 0.000 3.772 110 T CB -0.976 67.897 68.868 0.008 0.000 1.553 110 T HN 0.831 nan 8.240 nan 0.000 0.307 111 T N 5.907 120.478 114.554 0.029 0.000 2.780 111 T HA 0.259 4.609 4.350 0.000 0.000 0.294 111 T C 0.613 175.325 174.700 0.020 0.000 0.949 111 T CA -0.651 61.476 62.100 0.044 0.000 1.074 111 T CB 0.528 69.432 68.868 0.060 0.000 0.910 111 T HN 0.520 nan 8.240 nan 0.000 0.501 112 N N 1.857 120.586 118.700 0.048 0.000 2.422 112 N HA 0.373 5.113 4.740 0.000 0.000 0.266 112 N C -0.723 174.711 175.510 -0.125 0.000 1.007 112 N CA -0.635 52.372 53.050 -0.072 0.000 0.941 112 N CB 1.358 39.815 38.487 -0.051 0.000 1.115 112 N HN 0.296 nan 8.380 nan 0.000 0.492 113 V N 3.799 123.566 119.914 -0.245 0.000 2.408 113 V HA 0.204 4.324 4.120 0.000 0.000 0.267 113 V C -0.527 175.364 176.094 -0.338 0.000 1.047 113 V CA -0.095 62.107 62.300 -0.162 0.000 0.937 113 V CB -0.679 31.077 31.823 -0.113 0.000 0.999 113 V HN 0.538 nan 8.190 nan 0.000 0.472 114 Y N 1.845 122.146 120.300 0.001 0.000 2.587 114 Y HA 0.296 4.846 4.550 0.000 0.000 0.337 114 Y C 1.536 177.436 175.900 0.000 0.000 1.065 114 Y CA -0.371 57.729 58.100 -0.000 0.000 1.126 114 Y CB 1.851 40.312 38.460 0.002 0.000 1.279 114 Y HN 0.577 nan 8.280 nan 0.000 0.489 115 S N 0.153 115.949 115.700 0.160 0.000 2.595 115 S HA -0.140 4.330 4.470 0.000 0.000 0.235 115 S C 1.262 175.918 174.600 0.094 0.000 0.974 115 S CA 1.125 59.378 58.200 0.088 0.000 0.942 115 S CB -0.507 62.731 63.200 0.062 0.000 0.766 115 S HN 0.776 nan 8.310 nan 0.000 0.536 116 K N 0.172 120.649 120.400 0.128 0.000 2.365 116 K HA 0.113 4.433 4.320 0.000 0.000 0.197 116 K C 0.342 176.989 176.600 0.078 0.000 1.042 116 K CA 0.880 57.216 56.287 0.082 0.000 0.987 116 K CB -0.135 32.393 32.500 0.048 0.000 0.779 116 K HN 0.163 nan 8.250 nan 0.000 0.484 117 D N 1.408 121.867 120.400 0.098 0.000 2.349 117 D HA 0.081 4.721 4.640 0.000 0.000 0.224 117 D C 0.147 176.480 176.300 0.055 0.000 1.029 117 D CA 0.258 54.304 54.000 0.077 0.000 0.879 117 D CB 0.007 40.861 40.800 0.089 0.000 0.906 117 D HN 0.195 nan 8.370 nan 0.000 0.528 118 L N 0.710 121.964 121.223 0.052 0.000 2.416 118 L HA 0.204 4.544 4.340 0.000 0.000 0.272 118 L C -0.053 176.841 176.870 0.040 0.000 1.161 118 L CA -0.360 54.502 54.840 0.037 0.000 0.845 118 L CB 1.161 43.237 42.059 0.030 0.000 1.119 118 L HN -0.237 nan 8.230 nan 0.000 0.464 119 V N 4.677 124.609 119.914 0.030 0.000 2.340 119 V HA 0.316 4.436 4.120 0.000 0.000 0.277 119 V C 0.338 176.443 176.094 0.017 0.000 1.017 119 V CA -0.579 61.740 62.300 0.032 0.000 0.820 119 V CB 0.966 32.807 31.823 0.030 0.000 1.028 119 V HN 0.512 nan 8.190 nan 0.000 0.436 120 I N 3.598 124.176 120.570 0.012 0.000 2.815 120 I HA 0.015 4.185 4.170 0.000 0.000 0.291 120 I C 1.078 177.193 176.117 -0.005 0.000 1.209 120 I CA 0.580 61.869 61.300 -0.018 0.000 1.431 120 I CB 0.800 38.766 38.000 -0.056 0.000 1.351 120 I HN 0.377 nan 8.210 nan 0.000 0.585 121 V N 3.184 123.090 119.914 -0.013 0.000 3.250 121 V HA -0.022 4.098 4.120 0.000 0.000 0.240 121 V C 0.845 176.934 176.094 -0.007 0.000 1.275 121 V CA 0.465 62.763 62.300 -0.002 0.000 1.206 121 V CB 0.682 32.508 31.823 0.004 0.000 0.976 121 V HN 0.887 nan 8.190 nan 0.000 0.467 122 S N 1.683 117.369 115.700 -0.023 0.000 2.584 122 S HA 0.145 4.615 4.470 0.000 0.000 0.270 122 S C -0.009 174.579 174.600 -0.020 0.000 1.346 122 S CA -0.176 58.009 58.200 -0.024 0.000 1.018 122 S CB 0.341 63.510 63.200 -0.052 0.000 0.899 122 S HN 0.480 nan 8.310 nan 0.000 0.542 123 N N 0.553 119.247 118.700 -0.010 0.000 2.452 123 N HA 0.099 4.839 4.740 0.000 0.000 0.266 123 N C 0.296 175.798 175.510 -0.014 0.000 1.175 123 N CA -0.222 52.825 53.050 -0.004 0.000 0.945 123 N CB -0.055 38.434 38.487 0.004 0.000 1.063 123 N HN 0.658 nan 8.380 nan 0.000 0.472 124 L N 3.693 124.908 121.223 -0.014 0.000 2.622 124 L HA 0.112 4.452 4.340 0.000 0.000 0.233 124 L C 0.973 177.839 176.870 -0.006 0.000 1.156 124 L CA 0.191 55.018 54.840 -0.021 0.000 0.866 124 L CB -0.469 41.580 42.059 -0.017 0.000 0.980 124 L HN 0.763 nan 8.230 nan 0.000 0.448 125 M N 0.354 119.955 119.600 0.002 0.000 2.333 125 M HA -0.215 4.265 4.480 0.000 0.000 0.199 125 M C 0.858 177.164 176.300 0.010 0.000 0.376 125 M CA 0.912 56.216 55.300 0.006 0.000 0.440 125 M CB -2.579 30.023 32.600 0.004 0.000 1.506 125 M HN 0.472 nan 8.290 nan 0.000 0.889 126 G N 2.147 110.957 108.800 0.016 0.000 2.349 126 G HA2 -0.175 3.785 3.960 0.000 0.000 0.223 126 G HA3 -0.175 3.785 3.960 0.000 0.000 0.223 126 G C -0.089 174.825 174.900 0.023 0.000 0.736 126 G CA 0.614 45.728 45.100 0.024 0.000 1.073 126 G HN 0.985 nan 8.290 nan 0.000 0.308 127 R N 0.219 120.738 120.500 0.032 0.000 2.907 127 R HA 0.269 4.609 4.340 0.000 0.000 0.246 127 R C -0.903 175.427 176.300 0.050 0.000 1.082 127 R CA -1.250 54.867 56.100 0.029 0.000 1.003 127 R CB 0.344 30.650 30.300 0.010 0.000 1.261 127 R HN 0.145 nan 8.270 nan 0.000 0.474 128 N N 2.460 121.197 118.700 0.061 0.000 2.423 128 N HA 0.267 5.008 4.740 0.000 0.000 0.275 128 N C -0.828 174.721 175.510 0.065 0.000 1.283 128 N CA 0.587 53.699 53.050 0.104 0.000 0.932 128 N CB 0.054 38.587 38.487 0.077 0.000 1.185 128 N HN 0.537 nan 8.380 nan 0.000 0.483 129 I N 0.095 120.688 120.570 0.040 0.000 2.746 129 I HA 0.157 4.327 4.170 0.000 0.000 0.290 129 I C 0.586 176.571 176.117 -0.220 0.000 1.600 129 I CA -0.666 60.602 61.300 -0.055 0.000 1.019 129 I CB 1.801 39.769 38.000 -0.054 0.000 1.426 129 I HN 0.523 nan 8.210 nan 0.000 0.460 130 G N 3.420 112.131 108.800 -0.149 0.000 2.153 130 G HA2 -0.213 3.747 3.960 0.000 0.000 0.252 130 G HA3 -0.213 3.747 3.960 0.000 0.000 0.252 130 G C -0.042 174.713 174.900 -0.243 0.000 0.994 130 G CA -0.048 44.940 45.100 -0.188 0.000 0.698 130 G HN 0.658 nan 8.290 nan 0.000 0.521 131 H N 0.320 119.392 119.070 0.002 0.000 2.640 131 H HA 0.315 4.871 4.556 0.000 0.000 0.297 131 H C -2.306 173.024 175.328 0.003 0.000 1.073 131 H CA -2.173 53.876 56.048 0.003 0.000 1.305 131 H CB 1.278 31.042 29.762 0.003 0.000 1.404 131 H HN 0.031 nan 8.280 nan 0.000 0.459 132 P HA -0.087 nan 4.420 nan 0.000 0.243 132 P C 0.438 177.778 177.300 0.066 0.000 1.134 132 P CA 0.400 63.540 63.100 0.067 0.000 1.109 132 P CB -0.363 31.374 31.700 0.062 0.000 1.140 133 I N 4.663 125.265 120.570 0.054 0.000 2.828 133 I HA -0.065 4.105 4.170 0.000 0.000 0.292 133 I C 0.832 176.968 176.117 0.031 0.000 1.206 133 I CA 0.889 62.214 61.300 0.042 0.000 1.420 133 I CB -0.035 37.984 38.000 0.033 0.000 1.368 133 I HN 0.213 nan 8.210 nan 0.000 0.556 134 I N 7.080 127.665 120.570 0.024 0.000 2.466 134 I HA 0.218 4.388 4.170 0.000 0.000 0.289 134 I C 0.178 176.300 176.117 0.009 0.000 1.026 134 I CA -0.383 60.928 61.300 0.018 0.000 1.078 134 I CB 1.838 39.845 38.000 0.011 0.000 1.249 134 I HN 0.611 nan 8.210 nan 0.000 0.429 135 Q N 1.842 121.648 119.800 0.010 0.000 2.164 135 Q HA 0.104 4.444 4.340 0.000 0.000 0.226 135 Q C -0.292 175.711 176.000 0.005 0.000 0.813 135 Q CA -0.386 55.421 55.803 0.007 0.000 0.978 135 Q CB 0.915 29.660 28.738 0.011 0.000 1.149 135 Q HN 0.618 nan 8.270 nan 0.000 0.489 136 D N 1.436 121.838 120.400 0.004 0.000 2.423 136 D HA -0.072 4.568 4.640 0.000 0.000 0.238 136 D C 0.932 177.224 176.300 -0.015 0.000 1.142 136 D CA 0.549 54.548 54.000 -0.002 0.000 0.884 136 D CB 1.071 41.868 40.800 -0.005 0.000 1.199 136 D HN -0.062 nan 8.370 nan 0.000 0.438 137 K N 1.657 122.048 120.400 -0.015 0.000 2.026 137 K HA -0.177 4.143 4.320 0.000 0.000 0.208 137 K C 1.123 177.702 176.600 -0.036 0.000 1.048 137 K CA 1.143 57.418 56.287 -0.019 0.000 0.929 137 K CB 0.076 32.568 32.500 -0.013 0.000 0.713 137 K HN 0.323 nan 8.250 nan 0.000 0.439 138 E N -0.511 119.657 120.200 -0.054 0.000 2.427 138 E HA 0.051 4.401 4.350 0.000 0.000 0.196 138 E C 0.527 177.067 176.600 -0.101 0.000 1.028 138 E CA 0.777 57.127 56.400 -0.084 0.000 0.864 138 E CB 0.192 29.819 29.700 -0.123 0.000 0.813 138 E HN 0.586 nan 8.360 nan 0.000 0.514 139 G N 1.251 110.003 108.800 -0.081 0.000 2.289 139 G HA2 -0.278 3.682 3.960 0.000 0.000 0.280 139 G HA3 -0.278 3.682 3.960 0.000 0.000 0.280 139 G C 0.416 175.253 174.900 -0.106 0.000 1.089 139 G CA 0.488 45.545 45.100 -0.072 0.000 0.939 139 G HN 0.241 nan 8.290 nan 0.000 0.499 140 N N 0.134 118.749 118.700 -0.140 0.000 2.445 140 N HA 0.241 4.981 4.740 0.000 0.000 0.204 140 N C 1.376 176.918 175.510 0.052 0.000 1.098 140 N CA 0.868 53.798 53.050 -0.201 0.000 0.859 140 N CB 0.077 38.080 38.487 -0.806 0.000 1.249 140 N HN 1.612 nan 8.380 nan 0.000 0.462 141 G N 2.114 110.950 108.800 0.061 0.000 3.016 141 G HA2 -0.166 3.795 3.960 0.000 0.000 0.299 141 G HA3 -0.166 3.795 3.960 0.000 0.000 0.299 141 G C 0.091 175.080 174.900 0.149 0.000 0.290 141 G CA 0.317 45.474 45.100 0.096 0.000 1.161 141 G HN 0.425 nan 8.290 nan 0.000 0.551 142 V N 2.358 122.343 119.914 0.118 0.000 4.056 142 V HA -0.224 3.896 4.120 0.000 0.000 0.459 142 V C 0.763 176.890 176.094 0.054 0.000 0.682 142 V CA 0.869 63.212 62.300 0.072 0.000 1.872 142 V CB -0.757 31.083 31.823 0.028 0.000 2.268 142 V HN 2.045 nan 8.190 nan 0.000 0.494 143 L N 6.620 127.837 121.223 -0.011 0.000 2.536 143 L HA 0.289 4.629 4.340 0.000 0.000 0.282 143 L C 1.189 177.941 176.870 -0.197 0.000 1.174 143 L CA 0.614 55.308 54.840 -0.244 0.000 0.989 143 L CB -0.027 41.906 42.059 -0.211 0.000 1.311 143 L HN 0.566 nan 8.230 nan 0.000 0.455 144 I N 3.115 123.568 120.570 -0.195 0.000 2.163 144 I HA -0.210 3.960 4.170 0.000 0.000 0.243 144 I C 1.055 177.089 176.117 -0.139 0.000 1.085 144 I CA 1.566 62.792 61.300 -0.124 0.000 1.347 144 I CB -0.054 37.891 38.000 -0.092 0.000 1.044 144 I HN 0.809 nan 8.210 nan 0.000 0.408 145 C N -0.595 118.589 119.300 -0.193 0.000 3.197 145 C HA 0.323 4.783 4.460 0.000 0.000 0.343 145 C C -1.680 173.203 174.990 -0.178 0.000 1.291 145 C CA -1.169 57.743 59.018 -0.176 0.000 1.191 145 C CB 0.964 28.606 27.740 -0.163 0.000 1.444 145 C HN 0.210 nan 8.230 nan 0.000 0.468 146 K N 2.192 122.504 120.400 -0.147 0.000 2.267 146 K HA 0.908 5.228 4.320 0.000 0.000 0.246 146 K C -0.919 175.631 176.600 -0.084 0.000 0.954 146 K CA -0.553 55.668 56.287 -0.110 0.000 0.824 146 K CB 1.770 34.216 32.500 -0.090 0.000 1.167 146 K HN 0.779 nan 8.250 nan 0.000 0.431 147 L N -1.849 119.344 121.223 -0.050 0.000 2.424 147 L HA 0.591 4.931 4.340 0.000 0.000 0.258 147 L C 0.212 177.081 176.870 -0.002 0.000 0.995 147 L CA -1.292 53.529 54.840 -0.032 0.000 0.821 147 L CB 1.924 43.965 42.059 -0.028 0.000 1.383 147 L HN 0.536 nan 8.230 nan 0.000 0.410 148 R N 0.781 121.282 120.500 0.002 0.000 0.930 148 R HA 0.251 4.591 4.340 0.000 0.000 0.070 148 R C 1.139 177.467 176.300 0.048 0.000 0.839 148 R CA 0.253 56.364 56.100 0.018 0.000 2.097 148 R CB 0.137 30.442 30.300 0.008 0.000 0.677 148 R HN 0.758 nan 8.270 nan 0.000 0.749 149 K N -0.583 119.848 120.400 0.052 0.000 2.028 149 K HA 0.035 4.355 4.320 0.000 0.000 0.211 149 K C 1.361 178.058 176.600 0.162 0.000 1.034 149 K CA 1.025 57.360 56.287 0.080 0.000 0.999 149 K CB -0.619 31.918 32.500 0.061 0.000 1.060 149 K HN 0.488 nan 8.250 nan 0.000 0.451 150 G N 2.273 111.177 108.800 0.172 0.000 3.741 150 G HA2 0.040 4.000 3.960 0.000 0.000 0.263 150 G HA3 0.040 4.000 3.960 0.000 0.000 0.263 150 G C -0.480 174.437 174.900 0.027 0.000 1.175 150 G CA -0.226 45.055 45.100 0.302 0.000 1.642 150 G HN 0.188 nan 8.290 nan 0.000 0.644 151 Q N 0.643 120.446 119.800 0.006 0.000 2.274 151 Q HA 0.305 4.645 4.340 0.000 0.000 0.256 151 Q C -0.587 175.262 176.000 -0.252 0.000 0.927 151 Q CA -0.053 55.684 55.803 -0.109 0.000 0.939 151 Q CB 2.248 30.957 28.738 -0.047 0.000 1.201 151 Q HN 0.510 nan 8.270 nan 0.000 0.426 152 E N 2.360 122.347 120.200 -0.354 0.000 2.244 152 E HA 0.553 4.903 4.350 0.000 0.000 0.266 152 E C -1.684 174.791 176.600 -0.208 0.000 0.914 152 E CA -0.940 55.209 56.400 -0.417 0.000 0.794 152 E CB 1.451 30.778 29.700 -0.621 0.000 1.210 152 E HN 0.306 nan 8.360 nan 0.000 0.414 153 L N 3.507 124.643 121.223 -0.145 0.000 2.568 153 L HA 0.382 4.722 4.340 0.000 0.000 0.262 153 L C -1.564 175.272 176.870 -0.057 0.000 0.980 153 L CA -0.180 54.608 54.840 -0.088 0.000 0.882 153 L CB 1.228 43.247 42.059 -0.068 0.000 1.198 153 L HN 0.370 nan 8.230 nan 0.000 0.425 154 K N 5.657 126.026 120.400 -0.051 0.000 2.425 154 K HA 0.730 5.050 4.320 0.000 0.000 0.259 154 K C -1.461 175.130 176.600 -0.015 0.000 0.978 154 K CA -0.458 55.814 56.287 -0.026 0.000 0.883 154 K CB 0.779 33.263 32.500 -0.026 0.000 1.110 154 K HN 0.639 nan 8.250 nan 0.000 0.436 155 L N 1.509 122.729 121.223 -0.005 0.000 2.235 155 L HA 0.670 5.010 4.340 0.000 0.000 0.260 155 L C -0.437 176.439 176.870 0.010 0.000 1.025 155 L CA -1.131 53.710 54.840 0.002 0.000 0.836 155 L CB 2.390 44.449 42.059 0.001 0.000 1.395 155 L HN 0.525 nan 8.230 nan 0.000 0.443 156 T N -0.669 113.894 114.554 0.015 0.000 2.993 156 T HA 0.488 4.838 4.350 0.000 0.000 0.312 156 T C -1.063 173.651 174.700 0.023 0.000 1.115 156 T CA -0.445 61.667 62.100 0.021 0.000 1.027 156 T CB 1.485 70.371 68.868 0.030 0.000 1.116 156 T HN 0.538 nan 8.240 nan 0.000 0.464 157 C N 1.845 121.154 119.300 0.015 0.000 2.667 157 C HA 0.877 5.337 4.460 0.000 0.000 0.323 157 C C -0.201 174.791 174.990 0.003 0.000 1.214 157 C CA -0.691 58.335 59.018 0.012 0.000 1.721 157 C CB 1.571 29.311 27.740 0.000 0.000 2.275 157 C HN 0.767 nan 8.230 nan 0.000 0.491 158 V N 1.980 121.900 119.914 0.010 0.000 2.454 158 V HA 0.510 4.630 4.120 0.000 0.000 0.267 158 V C 0.432 176.530 176.094 0.006 0.000 0.993 158 V CA -0.239 62.048 62.300 -0.023 0.000 0.836 158 V CB 0.548 32.379 31.823 0.013 0.000 1.055 158 V HN 1.084 nan 8.190 nan 0.000 0.452 159 A N 4.628 127.442 122.820 -0.009 0.000 2.462 159 A HA 0.663 4.983 4.320 0.000 0.000 0.243 159 A C 0.225 177.854 177.584 0.076 0.000 1.076 159 A CA 0.206 52.265 52.037 0.037 0.000 0.773 159 A CB 0.442 19.447 19.000 0.008 0.000 1.010 159 A HN 0.763 nan 8.150 nan 0.000 0.493 160 K N 0.878 121.398 120.400 0.200 0.000 2.480 160 K HA 0.397 4.717 4.320 0.000 0.000 0.258 160 K C -0.727 176.036 176.600 0.272 0.000 0.990 160 K CA -0.959 55.449 56.287 0.202 0.000 0.857 160 K CB 2.265 34.908 32.500 0.237 0.000 1.384 160 K HN 0.699 nan 8.250 nan 0.000 0.446 161 K N 0.340 120.774 120.400 0.057 0.000 2.295 161 K HA 0.386 4.706 4.320 0.000 0.000 0.270 161 K C -0.286 176.159 176.600 -0.259 0.000 1.011 161 K CA 0.021 56.230 56.287 -0.131 0.000 0.953 161 K CB 0.752 32.927 32.500 -0.541 0.000 0.956 161 K HN 0.774 nan 8.250 nan 0.000 0.477 162 G N 2.405 110.861 108.800 -0.574 0.000 2.606 162 G HA2 0.541 4.501 3.960 0.000 0.000 0.300 162 G HA3 0.541 4.501 3.960 0.000 0.000 0.300 162 G C -1.407 173.100 174.900 -0.656 0.000 1.360 162 G CA -0.892 43.366 45.100 -1.402 0.000 0.783 162 G HN 0.695 nan 8.290 nan 0.000 0.484 163 I N -3.149 117.149 120.570 -0.453 0.000 3.095 163 I HA 0.747 4.917 4.170 0.000 0.000 0.310 163 I C 1.215 177.443 176.117 0.185 0.000 1.196 163 I CA -0.827 60.472 61.300 -0.002 0.000 0.985 163 I CB 1.710 39.699 38.000 -0.018 0.000 1.250 163 I HN 0.802 nan 8.210 nan 0.000 0.446 164 A N 2.679 125.610 122.820 0.185 0.000 1.884 164 A HA -0.194 4.126 4.320 0.000 0.000 0.219 164 A C 2.102 179.789 177.584 0.170 0.000 1.197 164 A CA 2.316 54.464 52.037 0.185 0.000 0.637 164 A CB -0.864 18.201 19.000 0.109 0.000 0.827 164 A HN 0.880 nan 8.150 nan 0.000 0.450 165 K N -0.803 119.656 120.400 0.098 0.000 2.144 165 K HA -0.233 4.087 4.320 0.000 0.000 0.209 165 K C 2.099 178.762 176.600 0.105 0.000 1.047 165 K CA 1.789 58.119 56.287 0.072 0.000 0.927 165 K CB -0.170 32.343 32.500 0.020 0.000 0.716 165 K HN 0.589 nan 8.250 nan 0.000 0.454 166 E N -0.638 119.638 120.200 0.127 0.000 2.072 166 E HA -0.073 4.277 4.350 0.000 0.000 0.190 166 E C 0.291 177.119 176.600 0.380 0.000 0.982 166 E CA 0.925 57.428 56.400 0.172 0.000 0.803 166 E CB 0.259 29.980 29.700 0.034 0.000 0.755 166 E HN 0.360 nan 8.360 nan 0.000 0.453 167 H N -3.388 115.910 119.070 0.379 0.000 3.060 167 H HA 0.285 4.841 4.556 0.000 0.000 0.330 167 H C -0.058 175.420 175.328 0.251 0.000 1.305 167 H CA 0.127 56.353 56.048 0.296 0.000 1.209 167 H CB 1.566 31.497 29.762 0.282 0.000 1.913 167 H HN -0.033 nan 8.280 nan 0.000 0.534 168 A N 3.263 126.068 122.820 -0.025 0.000 1.930 168 A HA -0.160 4.160 4.320 0.000 0.000 0.217 168 A C 2.078 179.523 177.584 -0.231 0.000 1.175 168 A CA 1.502 53.474 52.037 -0.108 0.000 0.627 168 A CB -0.612 18.322 19.000 -0.110 0.000 0.815 168 A HN 0.768 nan 8.150 nan 0.000 0.443 169 K N -1.579 118.451 120.400 -0.617 0.000 2.242 169 K HA -0.221 4.099 4.320 0.000 0.000 0.206 169 K C 1.370 177.784 176.600 -0.310 0.000 1.045 169 K CA 1.671 57.662 56.287 -0.494 0.000 0.930 169 K CB -0.361 31.752 32.500 -0.645 0.000 0.726 169 K HN 0.644 nan 8.250 nan 0.000 0.462 170 W N 2.206 123.473 121.300 -0.054 0.000 3.256 170 W HA 0.232 4.892 4.660 0.000 0.000 0.269 170 W C 0.643 177.160 176.519 -0.002 0.000 1.310 170 W CA 0.264 57.610 57.345 0.001 0.000 1.673 170 W CB -0.377 29.112 29.460 0.049 0.000 1.115 170 W HN 0.163 nan 8.180 nan 0.000 0.686 171 G N 1.891 110.782 108.800 0.151 0.000 2.432 171 G HA2 0.208 4.168 3.960 0.000 0.000 0.257 171 G HA3 0.208 4.168 3.960 0.000 0.000 0.257 171 G C -1.469 173.472 174.900 0.068 0.000 1.238 171 G CA -0.554 44.606 45.100 0.101 0.000 0.838 171 G HN -0.093 nan 8.290 nan 0.000 0.547 172 P HA 0.173 nan 4.420 nan 0.000 0.269 172 P C 1.410 178.735 177.300 0.042 0.000 1.231 172 P CA 0.548 63.679 63.100 0.051 0.000 0.865 172 P CB 1.056 32.790 31.700 0.057 0.000 1.243 173 A N 1.863 124.709 122.820 0.044 0.000 1.831 173 A HA 0.417 4.737 4.320 0.000 0.000 0.213 173 A C 1.234 178.839 177.584 0.036 0.000 1.223 173 A CA 1.407 53.471 52.037 0.044 0.000 0.604 173 A CB -1.520 17.508 19.000 0.048 0.000 0.878 173 A HN 0.255 nan 8.150 nan 0.000 0.450 174 A N -1.947 120.890 122.820 0.028 0.000 1.977 174 A HA 0.442 4.762 4.320 0.000 0.000 0.256 174 A C 0.821 178.421 177.584 0.026 0.000 1.365 174 A CA 0.810 52.859 52.037 0.020 0.000 0.721 174 A CB -2.076 16.931 19.000 0.013 0.000 1.192 174 A HN 2.720 nan 8.150 nan 0.000 0.289 175 A N 0.050 122.886 122.820 0.028 0.000 2.435 175 A HA 0.281 4.601 4.320 0.000 0.000 0.686 175 A C -0.364 177.247 177.584 0.046 0.000 0.138 175 A CA 0.388 52.444 52.037 0.033 0.000 0.024 175 A CB -1.062 17.957 19.000 0.030 0.000 3.974 175 A HN 2.146 nan 8.150 nan 0.000 0.548 176 I N 2.420 123.022 120.570 0.054 0.000 2.622 176 I HA 0.167 4.337 4.170 0.000 0.000 0.283 176 I C 0.188 176.366 176.117 0.102 0.000 1.202 176 I CA -0.509 60.837 61.300 0.077 0.000 1.075 176 I CB 1.685 39.734 38.000 0.082 0.000 1.274 176 I HN 0.827 nan 8.210 nan 0.000 0.450 177 E N 5.510 125.762 120.200 0.086 0.000 2.415 177 E HA 0.281 4.631 4.350 0.000 0.000 0.262 177 E C -1.154 175.555 176.600 0.182 0.000 1.038 177 E CA 0.313 56.771 56.400 0.097 0.000 0.921 177 E CB 1.641 31.361 29.700 0.034 0.000 0.950 177 E HN 0.373 nan 8.360 nan 0.000 0.438 178 F N 1.095 121.059 119.950 0.024 0.000 2.670 178 F HA 0.231 4.758 4.527 0.000 0.000 0.332 178 F C -0.861 175.015 175.800 0.127 0.000 1.179 178 F CA -0.299 57.745 58.000 0.072 0.000 1.076 178 F CB 1.502 40.541 39.000 0.065 0.000 1.322 178 F HN 0.498 nan 8.300 nan 0.000 0.515 179 E N 4.258 124.371 120.200 -0.146 0.000 2.458 179 E HA 0.615 4.965 4.350 0.000 0.000 0.278 179 E C -2.086 174.593 176.600 0.132 0.000 1.004 179 E CA -0.821 55.585 56.400 0.010 0.000 0.823 179 E CB 3.054 32.725 29.700 -0.048 0.000 1.396 179 E HN 0.588 nan 8.360 nan 0.000 0.463 180 Y N -0.094 120.231 120.300 0.042 0.000 2.457 180 Y HA 0.338 4.888 4.550 0.000 0.000 0.322 180 Y C -1.154 174.759 175.900 0.023 0.000 1.218 180 Y CA -0.734 57.397 58.100 0.052 0.000 1.116 180 Y CB 0.552 39.047 38.460 0.057 0.000 1.335 180 Y HN 0.612 nan 8.280 nan 0.000 0.452 181 D N 3.586 124.075 120.400 0.149 0.000 2.760 181 D HA -0.131 4.509 4.640 0.000 0.000 0.244 181 D C -1.631 174.629 176.300 -0.067 0.000 1.123 181 D CA 1.003 55.044 54.000 0.069 0.000 0.719 181 D CB 0.061 40.926 40.800 0.109 0.000 1.045 181 D HN 0.524 nan 8.370 nan 0.000 0.426 182 P HA -0.168 nan 4.420 nan 0.000 0.217 182 P C 0.270 177.363 177.300 -0.344 0.000 1.148 182 P CA 1.349 64.227 63.100 -0.370 0.000 0.834 182 P CB -0.113 31.223 31.700 -0.608 0.000 0.783 183 W N 1.245 122.530 121.300 -0.025 0.000 2.295 183 W HA 0.299 4.959 4.660 0.000 0.000 0.333 183 W C 0.685 177.220 176.519 0.028 0.000 0.990 183 W CA -0.962 56.381 57.345 -0.002 0.000 1.453 183 W CB -0.334 29.125 29.460 -0.003 0.000 1.263 183 W HN -0.170 nan 8.180 nan 0.000 0.380 184 N N 3.510 122.350 118.700 0.235 0.000 2.442 184 N HA -0.165 4.575 4.740 0.000 0.000 0.296 184 N C 0.906 176.538 175.510 0.203 0.000 1.183 184 N CA 0.736 53.906 53.050 0.201 0.000 1.163 184 N CB 0.179 38.838 38.487 0.286 0.000 1.428 184 N HN 0.506 nan 8.380 nan 0.000 0.504 185 K N 0.251 120.761 120.400 0.185 0.000 2.305 185 K HA -0.017 4.303 4.320 0.000 0.000 0.199 185 K C 1.165 177.890 176.600 0.209 0.000 1.047 185 K CA 0.583 56.978 56.287 0.180 0.000 0.976 185 K CB 0.397 32.970 32.500 0.122 0.000 0.765 185 K HN 0.189 nan 8.250 nan 0.000 0.474 186 L N 0.584 121.885 121.223 0.131 0.000 2.477 186 L HA 0.087 4.427 4.340 0.000 0.000 0.220 186 L C 0.378 177.416 176.870 0.281 0.000 1.106 186 L CA 0.758 55.654 54.840 0.094 0.000 0.851 186 L CB -0.035 41.814 42.059 -0.351 0.000 0.994 186 L HN 0.018 nan 8.230 nan 0.000 0.462 187 K N -0.558 119.978 120.400 0.227 0.000 3.230 187 K HA -0.270 4.050 4.320 0.000 0.000 0.285 187 K C 0.782 177.509 176.600 0.211 0.000 1.196 187 K CA 0.668 57.057 56.287 0.170 0.000 0.838 187 K CB -2.350 30.174 32.500 0.040 0.000 1.262 187 K HN 0.526 nan 8.250 nan 0.000 0.492 188 H N -0.549 118.584 119.070 0.105 0.000 2.567 188 H HA 0.003 4.559 4.556 0.000 0.000 0.276 188 H C 0.445 175.754 175.328 -0.032 0.000 1.016 188 H CA 0.764 56.860 56.048 0.079 0.000 1.186 188 H CB 0.530 30.388 29.762 0.161 0.000 1.351 188 H HN 0.177 nan 8.280 nan 0.000 0.605 189 T N -0.807 113.754 114.554 0.011 0.000 2.816 189 T HA 0.170 4.520 4.350 0.000 0.000 0.299 189 T C -1.322 173.278 174.700 -0.167 0.000 1.230 189 T CA -0.844 61.145 62.100 -0.186 0.000 1.007 189 T CB 2.592 71.174 68.868 -0.477 0.000 1.289 189 T HN 0.063 nan 8.240 nan 0.000 0.508 190 D N 0.567 120.835 120.400 -0.221 0.000 2.364 190 D HA 0.357 4.997 4.640 0.000 0.000 0.251 190 D C -1.149 175.107 176.300 -0.073 0.000 1.282 190 D CA -0.338 53.619 54.000 -0.071 0.000 0.927 190 D CB 0.136 40.922 40.800 -0.023 0.000 1.267 190 D HN 0.338 nan 8.370 nan 0.000 0.531 191 Y N 1.014 121.273 120.300 -0.069 0.000 2.805 191 Y HA 0.082 4.632 4.550 0.000 0.000 0.337 191 Y C 0.639 176.664 175.900 0.210 0.000 1.252 191 Y CA 0.092 58.155 58.100 -0.062 0.000 1.515 191 Y CB 0.422 38.765 38.460 -0.196 0.000 1.305 191 Y HN 0.423 nan 8.280 nan 0.000 0.600 192 W N 5.703 127.230 121.300 0.378 0.000 2.359 192 W HA 0.493 5.154 4.660 0.000 0.000 0.344 192 W C -1.193 175.573 176.519 0.412 0.000 1.170 192 W CA -0.551 56.917 57.345 0.206 0.000 1.296 192 W CB 0.602 30.212 29.460 0.250 0.000 1.197 192 W HN 0.473 nan 8.180 nan 0.000 0.618 193 Y N 0.563 120.706 120.300 -0.261 0.000 2.925 193 Y HA 0.362 4.912 4.550 0.000 0.000 0.349 193 Y C -0.249 175.259 175.900 -0.653 0.000 1.342 193 Y CA -1.372 56.568 58.100 -0.266 0.000 1.093 193 Y CB 0.449 38.932 38.460 0.039 0.000 1.571 193 Y HN 0.434 nan 8.280 nan 0.000 0.438 194 E N -0.685 119.582 120.200 0.111 0.000 2.378 194 E HA 0.146 4.496 4.350 0.000 0.000 0.200 194 E C 0.852 177.497 176.600 0.075 0.000 0.882 194 E CA 0.693 57.094 56.400 0.002 0.000 1.061 194 E CB 0.380 30.050 29.700 -0.049 0.000 1.049 194 E HN 0.652 nan 8.360 nan 0.000 0.494 195 Q N -0.297 119.476 119.800 -0.046 0.000 2.644 195 Q HA 0.198 4.538 4.340 0.000 0.000 0.220 195 Q C -0.589 175.181 176.000 -0.384 0.000 0.866 195 Q CA 0.547 56.254 55.803 -0.161 0.000 0.915 195 Q CB 1.074 29.755 28.738 -0.095 0.000 1.191 195 Q HN -0.071 nan 8.270 nan 0.000 0.641 196 D N -0.733 119.487 120.400 -0.301 0.000 2.593 196 D HA 0.207 4.847 4.640 0.000 0.000 0.251 196 D C 0.203 176.393 176.300 -0.183 0.000 1.140 196 D CA -0.002 53.810 54.000 -0.314 0.000 0.855 196 D CB 1.730 42.439 40.800 -0.153 0.000 1.267 196 D HN 0.120 nan 8.370 nan 0.000 0.532 197 S N 2.752 118.328 115.700 -0.207 0.000 2.365 197 S HA -0.228 4.242 4.470 0.000 0.000 0.221 197 S C 2.155 176.822 174.600 0.111 0.000 1.037 197 S CA 1.237 59.540 58.200 0.171 0.000 1.060 197 S CB -0.492 62.817 63.200 0.181 0.000 0.974 197 S HN 0.617 nan 8.310 nan 0.000 0.427 198 A N 2.376 125.192 122.820 -0.006 0.000 1.896 198 A HA -0.272 4.049 4.320 0.000 0.000 0.220 198 A C 2.206 179.810 177.584 0.034 0.000 1.206 198 A CA 2.372 54.411 52.037 0.002 0.000 0.647 198 A CB -0.810 18.190 19.000 -0.000 0.000 0.828 198 A HN 0.455 nan 8.150 nan 0.000 0.455 199 K N -0.295 120.112 120.400 0.012 0.000 2.026 199 K HA -0.107 4.213 4.320 0.000 0.000 0.208 199 K C 1.967 178.578 176.600 0.020 0.000 1.048 199 K CA 1.836 58.129 56.287 0.010 0.000 0.929 199 K CB -0.242 32.250 32.500 -0.013 0.000 0.713 199 K HN 0.697 nan 8.250 nan 0.000 0.439 200 E N -1.242 118.974 120.200 0.028 0.000 2.107 200 E HA -0.110 4.240 4.350 0.000 0.000 0.191 200 E C -0.271 176.285 176.600 -0.074 0.000 0.982 200 E CA 0.621 57.009 56.400 -0.020 0.000 0.809 200 E CB 0.026 29.723 29.700 -0.006 0.000 0.756 200 E HN 0.262 nan 8.360 nan 0.000 0.459 201 W N 2.139 123.453 121.300 0.022 0.000 2.317 201 W HA 0.261 4.921 4.660 0.000 0.000 0.327 201 W C -2.030 174.469 176.519 -0.034 0.000 1.036 201 W CA -2.331 55.023 57.345 0.015 0.000 1.419 201 W CB 0.534 29.962 29.460 -0.053 0.000 1.253 201 W HN -0.102 nan 8.180 nan 0.000 0.392 202 P HA -0.170 nan 4.420 nan 0.000 0.266 202 P C -0.291 177.048 177.300 0.065 0.000 1.180 202 P CA 0.372 63.530 63.100 0.098 0.000 0.765 202 P CB 0.588 32.335 31.700 0.078 0.000 0.806 203 Q N 1.218 121.008 119.800 -0.017 0.000 2.260 203 Q HA 0.380 4.720 4.340 0.000 0.000 0.242 203 Q C -0.079 175.829 176.000 -0.155 0.000 0.932 203 Q CA -0.568 55.154 55.803 -0.136 0.000 0.891 203 Q CB 0.688 29.353 28.738 -0.122 0.000 1.222 203 Q HN 0.596 nan 8.270 nan 0.000 0.453 204 S N 1.566 117.104 115.700 -0.271 0.000 2.617 204 S HA 0.190 4.660 4.470 0.000 0.000 0.283 204 S C 0.734 175.206 174.600 -0.213 0.000 1.189 204 S CA -0.714 57.353 58.200 -0.222 0.000 1.036 204 S CB 1.564 64.602 63.200 -0.270 0.000 1.014 204 S HN 0.861 nan 8.310 nan 0.000 0.522 205 K N 1.469 121.788 120.400 -0.134 0.000 2.160 205 K HA -0.180 4.140 4.320 0.000 0.000 0.206 205 K C 0.891 177.457 176.600 -0.056 0.000 1.047 205 K CA 1.622 57.874 56.287 -0.057 0.000 0.930 205 K CB -0.452 32.034 32.500 -0.024 0.000 0.720 205 K HN 0.689 nan 8.250 nan 0.000 0.450 206 N N 0.622 119.167 118.700 -0.259 0.000 2.550 206 N HA -0.080 4.660 4.740 0.000 0.000 0.186 206 N C 1.556 176.862 175.510 -0.339 0.000 1.110 206 N CA 0.657 53.436 53.050 -0.452 0.000 0.912 206 N CB -0.252 37.577 38.487 -1.097 0.000 0.968 206 N HN 0.291 nan 8.380 nan 0.000 0.448 207 C N 1.320 120.407 119.300 -0.355 0.000 2.425 207 C HA -0.074 4.386 4.460 0.000 0.000 0.277 207 C C 2.488 177.571 174.990 0.154 0.000 1.280 207 C CA 0.454 59.195 59.018 -0.461 0.000 1.744 207 C CB -0.727 26.517 27.740 -0.826 0.000 1.989 207 C HN 0.511 nan 8.230 nan 0.000 0.491 208 E N 0.037 120.328 120.200 0.150 0.000 2.021 208 E HA -0.236 4.114 4.350 0.000 0.000 0.200 208 E C 1.470 178.169 176.600 0.166 0.000 1.015 208 E CA 1.676 58.162 56.400 0.144 0.000 0.824 208 E CB -0.419 29.275 29.700 -0.011 0.000 0.762 208 E HN 0.744 nan 8.360 nan 0.000 0.454 209 Y N 0.817 121.173 120.300 0.094 0.000 2.822 209 Y HA 0.020 4.570 4.550 0.000 0.000 0.318 209 Y C 0.393 176.410 175.900 0.195 0.000 1.184 209 Y CA 0.616 58.809 58.100 0.155 0.000 1.371 209 Y CB -0.408 38.200 38.460 0.248 0.000 1.002 209 Y HN 0.016 nan 8.280 nan 0.000 0.529 210 E N -0.134 120.274 120.200 0.346 0.000 2.304 210 E HA 0.123 4.473 4.350 0.000 0.000 0.277 210 E C -1.354 175.448 176.600 0.337 0.000 0.898 210 E CA -0.768 55.830 56.400 0.330 0.000 0.764 210 E CB 1.187 31.100 29.700 0.356 0.000 1.216 210 E HN -0.027 nan 8.360 nan 0.000 0.419 211 D N 4.616 125.110 120.400 0.157 0.000 2.472 211 D HA 0.064 4.704 4.640 0.000 0.000 0.248 211 D C -2.178 173.992 176.300 -0.217 0.000 1.174 211 D CA -0.663 53.339 54.000 0.002 0.000 0.883 211 D CB 0.813 41.597 40.800 -0.027 0.000 1.149 211 D HN 0.166 nan 8.370 nan 0.000 0.488 212 P HA -0.026 nan 4.420 nan 0.000 0.271 212 P C -1.521 175.397 177.300 -0.636 0.000 1.238 212 P CA -0.699 61.683 63.100 -1.196 0.000 0.794 212 P CB 0.205 31.273 31.700 -1.053 0.000 0.959 213 P HA -0.209 nan 4.420 nan 0.000 0.208 213 P C -0.468 176.726 177.300 -0.177 0.000 1.195 213 P CA 1.524 64.477 63.100 -0.246 0.000 0.927 213 P CB -0.309 31.300 31.700 -0.152 0.000 0.778 214 N N -1.019 117.578 118.700 -0.172 0.000 2.468 214 N HA -0.100 4.640 4.740 0.000 0.000 0.274 214 N C 0.245 175.716 175.510 -0.065 0.000 1.380 214 N CA 0.715 53.695 53.050 -0.116 0.000 0.782 214 N CB -1.306 37.115 38.487 -0.110 0.000 0.898 214 N HN 0.093 nan 8.380 nan 0.000 0.496 215 E N 2.208 122.379 120.200 -0.049 0.000 2.124 215 E HA -0.260 4.090 4.350 0.000 0.000 0.244 215 E C 1.999 178.595 176.600 -0.008 0.000 1.019 215 E CA 2.488 58.876 56.400 -0.020 0.000 0.941 215 E CB -0.877 28.811 29.700 -0.019 0.000 0.851 215 E HN 0.804 nan 8.360 nan 0.000 0.537 216 G N 2.159 110.953 108.800 -0.011 0.000 3.135 216 G HA2 -0.421 3.539 3.960 0.000 0.000 0.315 216 G HA3 -0.421 3.539 3.960 0.000 0.000 0.315 216 G C 0.112 175.016 174.900 0.006 0.000 1.187 216 G CA 1.478 46.575 45.100 -0.004 0.000 1.089 216 G HN 0.405 nan 8.290 nan 0.000 0.972 217 D N 2.394 122.793 120.400 -0.002 0.000 2.749 217 D HA 0.098 4.739 4.640 0.000 0.000 0.222 217 D C -1.584 174.737 176.300 0.036 0.000 1.131 217 D CA 0.154 54.156 54.000 0.003 0.000 0.845 217 D CB 0.181 40.972 40.800 -0.015 0.000 1.196 217 D HN 0.174 nan 8.370 nan 0.000 0.503 218 P HA 0.150 nan 4.420 nan 0.000 0.307 218 P C -0.308 177.083 177.300 0.152 0.000 1.306 218 P CA -0.637 62.524 63.100 0.102 0.000 0.742 218 P CB 0.365 32.121 31.700 0.094 0.000 1.349 219 F N 0.921 120.916 119.950 0.075 0.000 2.421 219 F HA 0.230 4.757 4.527 0.000 0.000 0.358 219 F C 0.046 175.889 175.800 0.072 0.000 1.115 219 F CA -1.078 56.976 58.000 0.090 0.000 1.160 219 F CB -0.395 38.686 39.000 0.136 0.000 1.123 219 F HN 0.059 nan 8.300 nan 0.000 0.508 220 D N 5.871 125.920 120.400 -0.585 0.000 2.402 220 D HA 0.029 4.669 4.640 0.000 0.000 0.235 220 D C 0.509 176.116 176.300 -1.155 0.000 1.226 220 D CA -0.007 53.551 54.000 -0.736 0.000 0.918 220 D CB 0.038 40.580 40.800 -0.430 0.000 1.043 220 D HN 0.547 nan 8.370 nan 0.000 0.506 221 Y N 2.557 122.316 120.300 -0.901 0.000 2.397 221 Y HA 0.157 4.707 4.550 0.000 0.000 0.292 221 Y C 1.725 177.470 175.900 -0.258 0.000 1.115 221 Y CA 0.275 57.975 58.100 -0.668 0.000 1.208 221 Y CB -0.448 37.898 38.460 -0.190 0.000 1.046 221 Y HN 0.135 nan 8.280 nan 0.000 0.552 222 K N 1.764 121.830 120.400 -0.555 0.000 2.211 222 K HA -0.013 4.307 4.320 0.000 0.000 0.204 222 K C 1.082 177.594 176.600 -0.147 0.000 1.047 222 K CA 0.770 56.921 56.287 -0.228 0.000 0.935 222 K CB -0.545 31.757 32.500 -0.329 0.000 0.728 222 K HN 0.345 nan 8.250 nan 0.000 0.452 223 A N 3.005 125.691 122.820 -0.224 0.000 2.540 223 A HA -0.086 4.234 4.320 0.000 0.000 0.264 223 A C 0.641 178.192 177.584 -0.054 0.000 1.080 223 A CA 0.239 52.191 52.037 -0.142 0.000 0.776 223 A CB 0.112 19.005 19.000 -0.179 0.000 1.011 223 A HN 0.157 nan 8.150 nan 0.000 0.514 224 Q N 1.126 120.910 119.800 -0.026 0.000 3.038 224 Q HA 0.632 4.972 4.340 0.000 0.000 0.231 224 Q C 0.124 176.127 176.000 0.004 0.000 1.160 224 Q CA 0.618 56.434 55.803 0.021 0.000 0.391 224 Q CB 0.248 29.001 28.738 0.026 0.000 5.612 224 Q HN 1.286 nan 8.270 nan 0.000 0.328 225 A N 1.747 124.571 122.820 0.006 0.000 2.538 225 A HA 0.379 4.699 4.320 0.000 0.000 0.293 225 A C -1.426 176.088 177.584 -0.116 0.000 1.065 225 A CA -0.674 51.326 52.037 -0.060 0.000 0.936 225 A CB 0.449 19.425 19.000 -0.039 0.000 1.481 225 A HN 0.570 nan 8.150 nan 0.000 0.394 226 D N 0.356 120.593 120.400 -0.272 0.000 2.654 226 D HA 0.775 5.415 4.640 0.000 0.000 0.255 226 D C -0.331 175.485 176.300 -0.807 0.000 1.101 226 D CA 0.067 53.837 54.000 -0.382 0.000 1.116 226 D CB 0.706 41.443 40.800 -0.105 0.000 1.348 226 D HN 0.753 nan 8.370 nan 0.000 0.609 227 T N -0.346 113.796 114.554 -0.685 0.000 1.969 227 T HA -0.066 4.284 4.350 0.000 0.000 0.592 227 T C -1.253 172.852 174.700 -0.992 0.000 0.903 227 T CA 0.039 61.763 62.100 -0.627 0.000 3.149 227 T CB -1.870 66.767 68.868 -0.385 0.000 1.870 227 T HN 0.346 nan 8.240 nan 0.000 0.458 228 F N 2.490 122.202 119.950 -0.397 0.000 2.493 228 F HA 0.548 5.075 4.527 0.000 0.000 0.329 228 F C 0.081 175.509 175.800 -0.619 0.000 1.126 228 F CA -1.260 56.478 58.000 -0.437 0.000 0.937 228 F CB 1.183 39.919 39.000 -0.441 0.000 1.146 228 F HN 0.365 nan 8.300 nan 0.000 0.442 229 Y N 3.827 123.991 120.300 -0.227 0.000 2.627 229 Y HA 0.456 5.006 4.550 0.000 0.000 0.347 229 Y C 0.251 175.936 175.900 -0.358 0.000 1.099 229 Y CA -0.591 57.328 58.100 -0.301 0.000 1.408 229 Y CB 0.010 38.304 38.460 -0.277 0.000 1.247 229 Y HN 0.477 nan 8.280 nan 0.000 0.506 230 M N 2.140 121.457 119.600 -0.471 0.000 2.706 230 M HA 0.387 4.867 4.480 0.000 0.000 0.304 230 M C -0.537 175.486 176.300 -0.462 0.000 1.217 230 M CA -0.781 54.243 55.300 -0.460 0.000 0.922 230 M CB 1.922 34.168 32.600 -0.590 0.000 1.637 230 M HN 0.561 nan 8.290 nan 0.000 0.492 231 N N 0.399 118.981 118.700 -0.196 0.000 2.599 231 N HA 0.346 5.086 4.740 0.000 0.000 0.283 231 N C -2.172 173.369 175.510 0.051 0.000 1.160 231 N CA -0.392 52.624 53.050 -0.057 0.000 0.869 231 N CB 1.323 39.797 38.487 -0.021 0.000 1.448 231 N HN 0.345 nan 8.380 nan 0.000 0.535 232 V N 2.587 122.586 119.914 0.141 0.000 2.368 232 V HA 0.328 4.448 4.120 0.000 0.000 0.266 232 V C 0.651 176.810 176.094 0.109 0.000 1.045 232 V CA -0.534 61.854 62.300 0.148 0.000 0.899 232 V CB 0.699 32.651 31.823 0.215 0.000 1.006 232 V HN 0.663 nan 8.190 nan 0.000 0.470 233 E N 3.598 123.845 120.200 0.078 0.000 2.280 233 E HA 0.621 4.971 4.350 0.000 0.000 0.264 233 E C -0.448 176.185 176.600 0.055 0.000 1.064 233 E CA -0.427 56.009 56.400 0.060 0.000 0.900 233 E CB 1.622 31.350 29.700 0.047 0.000 1.123 233 E HN 0.681 nan 8.360 nan 0.000 0.418 234 S N 1.412 117.139 115.700 0.045 0.000 2.548 234 S HA 0.268 4.738 4.470 0.000 0.000 0.286 234 S C 0.372 174.989 174.600 0.029 0.000 1.098 234 S CA -0.749 57.475 58.200 0.039 0.000 0.930 234 S CB 1.665 64.889 63.200 0.039 0.000 1.070 234 S HN 0.367 nan 8.310 nan 0.000 0.480 235 V N 3.101 123.030 119.914 0.025 0.000 2.719 235 V HA 0.313 4.433 4.120 0.000 0.000 0.252 235 V C 2.038 178.143 176.094 0.017 0.000 1.065 235 V CA 1.375 63.685 62.300 0.016 0.000 1.086 235 V CB -0.963 30.865 31.823 0.007 0.000 0.700 235 V HN 1.274 nan 8.190 nan 0.000 0.467 236 G N 0.007 108.820 108.800 0.022 0.000 3.033 236 G HA2 -0.272 3.688 3.960 0.000 0.000 0.196 236 G HA3 -0.272 3.688 3.960 0.000 0.000 0.196 236 G C 1.194 176.110 174.900 0.027 0.000 1.078 236 G CA 0.715 45.829 45.100 0.023 0.000 0.805 236 G HN 0.575 nan 8.290 nan 0.000 0.472 237 S N 0.046 115.762 115.700 0.027 0.000 2.434 237 S HA -0.014 4.456 4.470 0.000 0.000 0.243 237 S C 0.997 175.617 174.600 0.034 0.000 1.045 237 S CA 1.599 59.819 58.200 0.033 0.000 1.019 237 S CB 0.049 63.271 63.200 0.037 0.000 0.811 237 S HN 0.790 nan 8.310 nan 0.000 0.485 238 I N 1.112 121.702 120.570 0.032 0.000 2.722 238 I HA 0.381 4.551 4.170 0.000 0.000 0.295 238 I C -2.992 173.142 176.117 0.027 0.000 1.161 238 I CA -2.838 58.480 61.300 0.029 0.000 1.032 238 I CB 2.625 40.643 38.000 0.031 0.000 1.244 238 I HN -0.131 nan 8.210 nan 0.000 0.421 239 P HA 0.015 nan 4.420 nan 0.000 0.271 239 P C 1.134 178.448 177.300 0.023 0.000 1.233 239 P CA -0.247 62.866 63.100 0.021 0.000 0.764 239 P CB 0.585 32.294 31.700 0.015 0.000 0.825 240 V N 2.466 122.398 119.914 0.030 0.000 2.285 240 V HA -0.402 3.718 4.120 0.000 0.000 0.260 240 V C 1.790 177.901 176.094 0.030 0.000 1.089 240 V CA 2.550 64.873 62.300 0.039 0.000 1.082 240 V CB -1.615 30.238 31.823 0.049 0.000 0.681 240 V HN 0.568 nan 8.190 nan 0.000 0.452 241 D N -0.855 119.553 120.400 0.013 0.000 2.149 241 D HA -0.275 4.365 4.640 0.000 0.000 0.198 241 D C 2.058 178.349 176.300 -0.015 0.000 0.990 241 D CA 1.878 55.870 54.000 -0.013 0.000 0.839 241 D CB -0.484 40.305 40.800 -0.018 0.000 0.948 241 D HN 0.544 nan 8.370 nan 0.000 0.460 242 Q N 0.587 120.386 119.800 -0.001 0.000 2.050 242 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 242 Q C 2.649 178.655 176.000 0.009 0.000 0.980 242 Q CA 0.553 56.357 55.803 0.001 0.000 0.840 242 Q CB -0.620 28.123 28.738 0.008 0.000 0.898 242 Q HN 0.287 nan 8.270 nan 0.000 0.424 243 V N 0.736 120.663 119.914 0.022 0.000 3.284 243 V HA -0.151 3.969 4.120 0.000 0.000 0.273 243 V C 1.976 178.092 176.094 0.037 0.000 1.178 243 V CA 0.946 63.267 62.300 0.035 0.000 1.177 243 V CB -0.351 31.501 31.823 0.048 0.000 0.793 243 V HN 0.072 nan 8.190 nan 0.000 0.536 244 V N -1.521 118.402 119.914 0.015 0.000 2.911 244 V HA 0.011 4.131 4.120 0.000 0.000 0.237 244 V C 2.104 178.182 176.094 -0.026 0.000 1.156 244 V CA 1.066 63.365 62.300 -0.003 0.000 1.180 244 V CB 0.804 32.587 31.823 -0.067 0.000 0.932 244 V HN 0.345 nan 8.190 nan 0.000 0.483 245 V N 0.606 120.500 119.914 -0.034 0.000 2.270 245 V HA -0.170 3.950 4.120 0.000 0.000 0.245 245 V C 2.567 178.653 176.094 -0.014 0.000 1.043 245 V CA 1.842 64.123 62.300 -0.033 0.000 1.014 245 V CB -0.940 30.864 31.823 -0.032 0.000 0.645 245 V HN 0.413 nan 8.190 nan 0.000 0.447 246 R N 0.750 121.247 120.500 -0.005 0.000 2.105 246 R HA -0.120 4.220 4.340 0.000 0.000 0.239 246 R C 2.495 178.800 176.300 0.008 0.000 1.135 246 R CA 1.591 57.693 56.100 0.003 0.000 0.967 246 R CB -0.986 29.319 30.300 0.008 0.000 0.861 246 R HN 0.605 nan 8.270 nan 0.000 0.442 247 G N 1.769 110.577 108.800 0.013 0.000 2.433 247 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 247 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 247 G C 1.522 176.429 174.900 0.011 0.000 1.186 247 G CA 0.549 45.660 45.100 0.018 0.000 0.779 247 G HN 0.168 nan 8.290 nan 0.000 0.543 248 I N 0.913 121.486 120.570 0.004 0.000 2.315 248 I HA -0.184 3.986 4.170 0.000 0.000 0.251 248 I C 2.372 178.487 176.117 -0.002 0.000 1.125 248 I CA 1.585 62.884 61.300 -0.002 0.000 1.392 248 I CB -0.219 37.772 38.000 -0.015 0.000 1.065 248 I HN 0.169 nan 8.210 nan 0.000 0.424 249 D N 0.505 120.903 120.400 -0.002 0.000 2.106 249 D HA -0.124 4.516 4.640 0.000 0.000 0.203 249 D C 2.090 178.391 176.300 0.002 0.000 0.977 249 D CA 1.673 55.672 54.000 -0.001 0.000 0.844 249 D CB -0.063 40.736 40.800 -0.002 0.000 1.002 249 D HN 0.089 nan 8.370 nan 0.000 0.461 250 T N 0.993 115.550 114.554 0.006 0.000 2.565 250 T HA -0.254 4.096 4.350 0.000 0.000 0.265 250 T C 1.904 176.606 174.700 0.004 0.000 1.082 250 T CA 1.728 63.833 62.100 0.008 0.000 1.173 250 T CB -0.772 68.103 68.868 0.013 0.000 0.864 250 T HN 0.139 nan 8.240 nan 0.000 0.425 251 L N 0.997 122.221 121.223 0.002 0.000 2.089 251 L HA -0.186 4.154 4.340 0.000 0.000 0.213 251 L C 2.583 179.451 176.870 -0.003 0.000 1.079 251 L CA 2.009 56.848 54.840 -0.002 0.000 0.758 251 L CB -0.676 41.382 42.059 -0.002 0.000 0.891 251 L HN 0.330 nan 8.230 nan 0.000 0.433 252 Q N -0.649 119.150 119.800 -0.001 0.000 2.046 252 Q HA -0.237 4.103 4.340 0.000 0.000 0.200 252 Q C 2.181 178.180 176.000 -0.002 0.000 0.975 252 Q CA 1.966 57.768 55.803 -0.002 0.000 0.836 252 Q CB -0.051 28.686 28.738 -0.002 0.000 0.896 252 Q HN 0.534 nan 8.270 nan 0.000 0.428 253 K N 0.292 120.692 120.400 -0.000 0.000 2.063 253 K HA -0.165 4.155 4.320 0.000 0.000 0.208 253 K C 2.136 178.735 176.600 -0.003 0.000 1.048 253 K CA 1.520 57.807 56.287 0.000 0.000 0.928 253 K CB -0.069 32.434 32.500 0.004 0.000 0.713 253 K HN 0.145 nan 8.250 nan 0.000 0.442 254 K N 0.752 121.150 120.400 -0.004 0.000 1.991 254 K HA -0.144 4.176 4.320 0.000 0.000 0.212 254 K C 2.124 178.719 176.600 -0.008 0.000 1.049 254 K CA 1.723 58.005 56.287 -0.008 0.000 0.932 254 K CB -0.414 32.080 32.500 -0.010 0.000 0.717 254 K HN -0.058 nan 8.250 nan 0.000 0.441 255 V N 1.546 121.456 119.914 -0.007 0.000 2.453 255 V HA -0.304 3.816 4.120 0.000 0.000 0.252 255 V C 2.380 178.470 176.094 -0.005 0.000 1.068 255 V CA 2.050 64.346 62.300 -0.007 0.000 1.070 255 V CB -0.943 30.877 31.823 -0.005 0.000 0.664 255 V HN 0.392 nan 8.190 nan 0.000 0.461 256 A N 1.067 123.885 122.820 -0.004 0.000 1.855 256 A HA -0.200 4.120 4.320 0.000 0.000 0.215 256 A C 2.566 180.148 177.584 -0.004 0.000 1.191 256 A CA 2.177 54.212 52.037 -0.003 0.000 0.613 256 A CB -0.981 18.018 19.000 -0.002 0.000 0.829 256 A HN 0.708 nan 8.150 nan 0.000 0.442 257 S N -0.108 115.589 115.700 -0.006 0.000 2.423 257 S HA -0.196 4.274 4.470 0.000 0.000 0.238 257 S C 1.593 176.188 174.600 -0.009 0.000 1.028 257 S CA 1.751 59.947 58.200 -0.008 0.000 1.000 257 S CB -0.667 62.526 63.200 -0.011 0.000 0.797 257 S HN 0.287 nan 8.310 nan 0.000 0.487 258 I N 1.123 121.688 120.570 -0.008 0.000 2.353 258 I HA 0.004 4.174 4.170 0.000 0.000 0.248 258 I C 2.300 178.413 176.117 -0.006 0.000 1.119 258 I CA 0.521 61.816 61.300 -0.008 0.000 1.417 258 I CB -0.693 37.302 38.000 -0.008 0.000 1.078 258 I HN 0.256 nan 8.210 nan 0.000 0.421 259 L N -0.461 120.759 121.223 -0.005 0.000 1.976 259 L HA -0.183 4.157 4.340 0.000 0.000 0.209 259 L C 2.505 179.373 176.870 -0.003 0.000 1.071 259 L CA 1.658 56.496 54.840 -0.003 0.000 0.746 259 L CB -1.644 40.413 42.059 -0.002 0.000 0.890 259 L HN 0.240 nan 8.230 nan 0.000 0.432 260 L N 0.302 121.523 121.223 -0.003 0.000 2.021 260 L HA -0.231 4.109 4.340 0.000 0.000 0.215 260 L C 2.548 179.415 176.870 -0.004 0.000 1.074 260 L CA 2.276 57.115 54.840 -0.003 0.000 0.760 260 L CB -0.880 41.177 42.059 -0.003 0.000 0.889 260 L HN 0.236 nan 8.230 nan 0.000 0.433 261 A N -0.679 122.138 122.820 -0.006 0.000 1.877 261 A HA -0.166 4.154 4.320 0.000 0.000 0.216 261 A C 2.251 179.832 177.584 -0.006 0.000 1.186 261 A CA 1.907 53.940 52.037 -0.007 0.000 0.620 261 A CB -0.957 18.038 19.000 -0.010 0.000 0.822 261 A HN 0.519 nan 8.150 nan 0.000 0.443 262 L N -0.575 120.644 121.223 -0.005 0.000 2.187 262 L HA -0.180 4.160 4.340 0.000 0.000 0.213 262 L C 2.688 179.556 176.870 -0.003 0.000 1.100 262 L CA 1.572 56.410 54.840 -0.004 0.000 0.765 262 L CB -0.862 41.195 42.059 -0.004 0.000 0.904 262 L HN 0.371 nan 8.230 nan 0.000 0.437 263 T N -0.800 113.752 114.554 -0.003 0.000 2.698 263 T HA -0.198 4.152 4.350 0.000 0.000 0.260 263 T C 1.805 176.504 174.700 -0.002 0.000 1.044 263 T CA 1.274 63.373 62.100 -0.002 0.000 1.149 263 T CB -0.155 68.713 68.868 -0.001 0.000 0.864 263 T HN 0.354 nan 8.240 nan 0.000 0.419 264 Q N 0.534 120.333 119.800 -0.002 0.000 2.368 264 Q HA 0.071 4.411 4.340 0.000 0.000 0.210 264 Q C 1.972 177.971 176.000 -0.003 0.000 0.982 264 Q CA 0.922 56.724 55.803 -0.002 0.000 0.884 264 Q CB -0.308 28.428 28.738 -0.003 0.000 0.933 264 Q HN 0.471 nan 8.270 nan 0.000 0.460 265 M N -0.047 119.551 119.600 -0.003 0.000 2.556 265 M HA -0.052 4.428 4.480 0.000 0.000 0.245 265 M C 0.143 176.441 176.300 -0.003 0.000 1.128 265 M CA 0.725 56.023 55.300 -0.004 0.000 1.069 265 M CB 0.430 33.027 32.600 -0.005 0.000 1.469 265 M HN 0.001 nan 8.290 nan 0.000 0.494 266 D N 0.212 120.610 120.400 -0.002 0.000 2.137 266 D HA -0.134 4.506 4.640 0.000 0.000 0.202 266 D C 1.882 178.181 176.300 -0.001 0.000 0.970 266 D CA 0.956 54.955 54.000 -0.002 0.000 0.837 266 D CB -0.020 40.779 40.800 -0.001 0.000 0.981 266 D HN 0.274 nan 8.370 nan 0.000 0.475 267 Q N 0.661 120.460 119.800 -0.001 0.000 2.224 267 Q HA -0.111 4.229 4.340 0.000 0.000 0.213 267 Q C 0.139 176.138 176.000 -0.001 0.000 0.998 267 Q CA 1.339 57.141 55.803 -0.001 0.000 0.895 267 Q CB -0.214 28.524 28.738 -0.001 0.000 0.926 267 Q HN 0.461 nan 8.270 nan 0.000 0.417 268 D N 0.000 120.399 120.400 -0.002 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 268 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683