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 1ad4_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKTKIMGILN VXXXXXXXXX XXXNVESAVT RVKAMMDEGA DIIDVGGVST DATA SEQUENCE RPGHEMITVE EELNRVLPVV EAIVGFDVKI SVDTFRSEVA EACLKLGVDI DATA SEQUENCE INDQWAGLYD HRMFQVVAKY DAEIVLMHNG NGNRDEPVVE EMLTSLLAQA DATA SEQUENCE HQAKIAGIPS NKIWLDPGIG FAKTRNEEAE VMARLDELVA TEYPVLLATS DATA SEQUENCE RKRFTKEMMG YDTTPVERDE VTAATTAYGI MKGVRAVRVH NVELNAKLAK DATA SEQUENCE GIDFLKENEN ARH 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.721 174.700 0.034 0.000 1.109 2 T CA 0.000 62.114 62.100 0.024 0.000 1.349 2 T CB 0.000 68.880 68.868 0.021 0.000 0.612 3 K N 0.422 120.851 120.400 0.048 0.000 2.148 3 K HA 0.728 5.050 4.320 0.003 0.000 0.239 3 K C -0.425 176.218 176.600 0.070 0.000 1.018 3 K CA -0.789 55.532 56.287 0.056 0.000 0.923 3 K CB 0.631 33.166 32.500 0.057 0.000 1.117 3 K HN 0.513 nan 8.250 nan 0.000 0.477 4 T N 1.888 116.484 114.554 0.071 0.000 2.832 4 T HA 0.152 4.504 4.350 0.003 0.000 0.296 4 T C -0.360 174.389 174.700 0.081 0.000 0.968 4 T CA -0.654 61.497 62.100 0.084 0.000 1.107 4 T CB 0.533 69.445 68.868 0.072 0.000 0.916 4 T HN 0.333 nan 8.240 nan 0.000 0.517 5 K N 2.659 123.120 120.400 0.102 0.000 2.144 5 K HA 0.398 4.720 4.320 0.003 0.000 0.270 5 K C -0.372 176.244 176.600 0.025 0.000 1.005 5 K CA -0.704 55.623 56.287 0.067 0.000 0.932 5 K CB 0.992 33.541 32.500 0.082 0.000 1.021 5 K HN 0.387 nan 8.250 nan 0.000 0.462 6 I N 2.981 123.553 120.570 0.003 0.000 2.382 6 I HA 0.265 4.437 4.170 0.003 0.000 0.285 6 I C -0.128 175.964 176.117 -0.042 0.000 1.007 6 I CA -0.497 60.795 61.300 -0.013 0.000 1.142 6 I CB 1.121 39.120 38.000 -0.000 0.000 1.289 6 I HN 0.578 nan 8.210 nan 0.000 0.453 7 M N 5.679 125.236 119.600 -0.072 0.000 2.061 7 M HA 0.542 5.024 4.480 0.003 0.000 0.346 7 M C 0.126 176.373 176.300 -0.088 0.000 1.112 7 M CA -0.348 54.891 55.300 -0.100 0.000 1.021 7 M CB 1.069 33.575 32.600 -0.156 0.000 1.530 7 M HN 0.701 nan 8.290 nan 0.000 0.437 8 G N 5.329 114.088 108.800 -0.069 0.000 2.420 8 G HA2 0.526 4.488 3.960 0.003 0.000 0.284 8 G HA3 0.526 4.488 3.960 0.003 0.000 0.284 8 G C -0.542 174.305 174.900 -0.088 0.000 1.177 8 G CA -0.725 44.336 45.100 -0.065 0.000 0.841 8 G HN 0.814 nan 8.290 nan 0.000 0.527 9 I N 1.265 121.761 120.570 -0.124 0.000 2.325 9 I HA 0.183 4.355 4.170 0.003 0.000 0.291 9 I C -0.488 175.600 176.117 -0.049 0.000 1.019 9 I CA -0.456 60.758 61.300 -0.143 0.000 1.302 9 I CB 1.540 39.330 38.000 -0.349 0.000 1.401 9 I HN 0.148 nan 8.210 nan 0.000 0.485 10 L N 8.179 129.384 121.223 -0.030 0.000 2.324 10 L HA 0.446 4.788 4.340 0.003 0.000 0.274 10 L C -0.598 176.278 176.870 0.009 0.000 1.012 10 L CA -0.173 54.669 54.840 0.004 0.000 0.859 10 L CB 0.430 42.492 42.059 0.006 0.000 1.224 10 L HN 0.445 nan 8.230 nan 0.000 0.429 11 N N 3.927 122.647 118.700 0.034 0.000 2.444 11 N HA 0.448 5.190 4.740 0.003 0.000 0.271 11 N C -0.253 175.276 175.510 0.033 0.000 1.069 11 N CA -0.004 53.070 53.050 0.040 0.000 0.965 11 N CB 1.905 40.435 38.487 0.072 0.000 1.092 11 N HN 0.495 nan 8.380 nan 0.000 0.476 26 V N 1.701 121.618 119.914 0.006 0.000 2.427 26 V HA -0.107 4.015 4.120 0.003 0.000 0.248 26 V C 2.198 178.303 176.094 0.018 0.000 1.051 26 V CA 1.591 63.895 62.300 0.007 0.000 1.048 26 V CB -0.452 31.369 31.823 -0.003 0.000 0.666 26 V HN 0.634 nan 8.190 nan 0.000 0.456 27 E N 0.185 120.397 120.200 0.019 0.000 2.072 27 E HA -0.110 4.242 4.350 0.003 0.000 0.190 27 E C 2.510 179.130 176.600 0.033 0.000 0.982 27 E CA 1.326 57.743 56.400 0.029 0.000 0.803 27 E CB -0.433 29.281 29.700 0.023 0.000 0.755 27 E HN 0.531 nan 8.360 nan 0.000 0.453 28 S N 1.099 116.814 115.700 0.025 0.000 2.374 28 S HA -0.208 4.264 4.470 0.003 0.000 0.227 28 S C 2.033 176.652 174.600 0.032 0.000 1.037 28 S CA 1.332 59.547 58.200 0.025 0.000 1.024 28 S CB -0.182 63.030 63.200 0.020 0.000 0.861 28 S HN 0.414 nan 8.310 nan 0.000 0.456 29 A N 0.695 123.536 122.820 0.035 0.000 1.929 29 A HA 0.019 4.341 4.320 0.003 0.000 0.216 29 A C 2.317 179.943 177.584 0.070 0.000 1.176 29 A CA 1.181 53.244 52.037 0.043 0.000 0.628 29 A CB -0.726 18.294 19.000 0.032 0.000 0.816 29 A HN 0.343 nan 8.150 nan 0.000 0.444 30 V N -0.213 119.753 119.914 0.087 0.000 2.343 30 V HA -0.227 3.895 4.120 0.003 0.000 0.247 30 V C 2.745 178.912 176.094 0.122 0.000 1.051 30 V CA 2.467 64.865 62.300 0.163 0.000 1.036 30 V CB -1.157 30.770 31.823 0.173 0.000 0.654 30 V HN 0.598 nan 8.190 nan 0.000 0.451 31 T N -0.063 114.532 114.554 0.068 0.000 2.684 31 T HA -0.272 4.080 4.350 0.003 0.000 0.267 31 T C 2.059 176.770 174.700 0.018 0.000 1.036 31 T CA 2.106 64.226 62.100 0.033 0.000 1.148 31 T CB -0.276 68.607 68.868 0.024 0.000 0.863 31 T HN 0.415 nan 8.240 nan 0.000 0.436 32 R N 0.883 121.400 120.500 0.029 0.000 2.148 32 R HA 0.008 4.350 4.340 0.003 0.000 0.227 32 R C 2.031 178.343 176.300 0.019 0.000 1.103 32 R CA 1.013 57.127 56.100 0.022 0.000 0.983 32 R CB -0.738 29.580 30.300 0.029 0.000 0.874 32 R HN 0.259 nan 8.270 nan 0.000 0.451 33 V N 0.868 120.807 119.914 0.041 0.000 2.379 33 V HA -0.150 3.972 4.120 0.003 0.000 0.245 33 V C 2.065 178.131 176.094 -0.046 0.000 1.044 33 V CA 1.914 64.242 62.300 0.046 0.000 1.036 33 V CB -0.397 31.529 31.823 0.172 0.000 0.664 33 V HN 0.337 nan 8.190 nan 0.000 0.453 34 K N 0.586 120.924 120.400 -0.102 0.000 2.009 34 K HA -0.179 4.143 4.320 0.003 0.000 0.210 34 K C 2.363 178.888 176.600 -0.125 0.000 1.049 34 K CA 1.646 57.805 56.287 -0.212 0.000 0.929 34 K CB -0.538 31.840 32.500 -0.203 0.000 0.714 34 K HN 0.447 nan 8.250 nan 0.000 0.440 35 A N 1.511 124.290 122.820 -0.068 0.000 1.892 35 A HA -0.224 4.098 4.320 0.003 0.000 0.218 35 A C 2.181 179.743 177.584 -0.037 0.000 1.188 35 A CA 1.901 53.911 52.037 -0.044 0.000 0.631 35 A CB -0.585 18.402 19.000 -0.021 0.000 0.822 35 A HN 0.228 nan 8.150 nan 0.000 0.447 36 M N -1.624 117.959 119.600 -0.029 0.000 2.159 36 M HA -0.151 4.331 4.480 0.003 0.000 0.263 36 M C 2.422 178.704 176.300 -0.030 0.000 1.063 36 M CA 1.705 56.993 55.300 -0.020 0.000 1.110 36 M CB -0.444 32.151 32.600 -0.009 0.000 1.374 36 M HN 0.440 nan 8.290 nan 0.000 0.411 37 M N -0.197 119.371 119.600 -0.053 0.000 2.175 37 M HA -0.209 4.273 4.480 0.003 0.000 0.264 37 M C 1.632 177.900 176.300 -0.055 0.000 1.063 37 M CA 1.456 56.719 55.300 -0.062 0.000 1.119 37 M CB -0.391 32.139 32.600 -0.117 0.000 1.377 37 M HN 0.149 nan 8.290 nan 0.000 0.415 38 D N 0.355 120.718 120.400 -0.061 0.000 2.149 38 D HA -0.127 4.515 4.640 0.003 0.000 0.201 38 D C 1.408 177.691 176.300 -0.029 0.000 0.972 38 D CA 1.106 55.078 54.000 -0.047 0.000 0.835 38 D CB 0.090 40.860 40.800 -0.050 0.000 0.966 38 D HN 0.381 nan 8.370 nan 0.000 0.476 39 E N -1.102 119.084 120.200 -0.024 0.000 2.511 39 E HA 0.168 4.520 4.350 0.003 0.000 0.196 39 E C 1.084 177.679 176.600 -0.008 0.000 1.066 39 E CA 0.521 56.914 56.400 -0.013 0.000 0.871 39 E CB 0.289 29.984 29.700 -0.007 0.000 0.863 39 E HN 0.362 nan 8.360 nan 0.000 0.520 40 G N 0.834 109.627 108.800 -0.011 0.000 2.175 40 G HA2 -0.189 3.773 3.960 0.003 0.000 0.182 40 G HA3 -0.189 3.773 3.960 0.003 0.000 0.182 40 G C 0.260 175.158 174.900 -0.003 0.000 1.003 40 G CA -0.250 44.847 45.100 -0.004 0.000 0.666 40 G HN 0.396 nan 8.290 nan 0.000 0.506 41 A N 0.433 123.247 122.820 -0.009 0.000 2.492 41 A HA 0.539 4.861 4.320 0.003 0.000 0.254 41 A C 1.122 178.703 177.584 -0.006 0.000 1.091 41 A CA 0.839 52.870 52.037 -0.010 0.000 0.768 41 A CB 0.303 19.294 19.000 -0.015 0.000 1.028 41 A HN 0.189 nan 8.150 nan 0.000 0.498 42 D N 1.378 121.775 120.400 -0.005 0.000 2.271 42 D HA 0.160 4.802 4.640 0.003 0.000 0.206 42 D C 0.246 176.543 176.300 -0.006 0.000 0.967 42 D CA 1.272 55.274 54.000 0.002 0.000 0.867 42 D CB 0.234 41.040 40.800 0.011 0.000 0.960 42 D HN 0.585 nan 8.370 nan 0.000 0.509 43 I N 0.772 121.326 120.570 -0.027 0.000 2.769 43 I HA 0.224 4.396 4.170 0.003 0.000 0.298 43 I C -1.052 175.040 176.117 -0.041 0.000 1.128 43 I CA -0.855 60.419 61.300 -0.043 0.000 1.031 43 I CB 3.138 41.081 38.000 -0.095 0.000 1.235 43 I HN -0.321 nan 8.210 nan 0.000 0.423 44 I N 2.999 123.551 120.570 -0.030 0.000 2.418 44 I HA 0.280 4.452 4.170 0.003 0.000 0.287 44 I C -0.808 175.282 176.117 -0.046 0.000 1.008 44 I CA -0.407 60.878 61.300 -0.024 0.000 1.104 44 I CB 1.346 39.354 38.000 0.014 0.000 1.264 44 I HN 0.532 nan 8.210 nan 0.000 0.438 45 D N 6.174 126.535 120.400 -0.065 0.000 2.373 45 D HA 0.427 5.069 4.640 0.003 0.000 0.227 45 D C -0.830 175.434 176.300 -0.060 0.000 1.091 45 D CA -0.143 53.810 54.000 -0.079 0.000 0.840 45 D CB 1.280 42.016 40.800 -0.107 0.000 1.060 45 D HN 0.166 nan 8.370 nan 0.000 0.502 46 V N 3.441 123.323 119.914 -0.053 0.000 2.394 46 V HA 0.875 4.997 4.120 0.003 0.000 0.282 46 V C 0.897 176.962 176.094 -0.048 0.000 1.031 46 V CA -0.451 61.825 62.300 -0.041 0.000 0.881 46 V CB 1.218 33.018 31.823 -0.038 0.000 0.982 46 V HN 0.678 nan 8.190 nan 0.000 0.451 47 G N 2.264 111.043 108.800 -0.036 0.000 2.718 47 G HA2 0.580 4.542 3.960 0.003 0.000 0.295 47 G HA3 0.580 4.542 3.960 0.003 0.000 0.295 47 G C 0.080 174.972 174.900 -0.013 0.000 1.421 47 G CA 0.076 45.154 45.100 -0.036 0.000 0.902 47 G HN 0.903 nan 8.290 nan 0.000 0.501 48 G N -1.057 107.733 108.800 -0.016 0.000 3.443 48 G HA2 0.532 4.494 3.960 0.003 0.000 0.252 48 G HA3 0.532 4.494 3.960 0.003 0.000 0.252 48 G C 0.178 175.091 174.900 0.022 0.000 1.015 48 G CA 0.727 45.828 45.100 0.001 0.000 0.891 48 G HN 1.571 nan 8.290 nan 0.000 0.510 49 V N -2.797 117.134 119.914 0.028 0.000 3.158 49 V HA 0.942 5.064 4.120 0.003 0.000 0.311 49 V C -0.726 175.449 176.094 0.136 0.000 1.181 49 V CA -1.067 61.289 62.300 0.095 0.000 1.054 49 V CB 1.538 33.381 31.823 0.033 0.000 1.085 49 V HN 0.137 nan 8.190 nan 0.000 0.446 50 S N -0.450 115.372 115.700 0.204 0.000 2.546 50 S HA 0.654 5.126 4.470 0.003 0.000 0.274 50 S C 0.176 174.861 174.600 0.141 0.000 1.121 50 S CA 0.243 58.502 58.200 0.098 0.000 0.887 50 S CB 2.035 65.128 63.200 -0.179 0.000 1.094 50 S HN 1.703 nan 8.310 nan 0.000 0.474 51 T N 0.699 115.279 114.554 0.045 0.000 3.215 51 T HA 0.388 4.740 4.350 0.003 0.000 0.271 51 T C 0.207 174.993 174.700 0.144 0.000 1.012 51 T CA -0.381 61.687 62.100 -0.054 0.000 0.899 51 T CB -0.283 68.267 68.868 -0.530 0.000 1.089 51 T HN 0.502 nan 8.240 nan 0.000 0.552 52 R N 2.558 123.170 120.500 0.187 0.000 2.248 52 R HA 0.352 4.694 4.340 0.003 0.000 0.328 52 R C -2.674 173.710 176.300 0.141 0.000 1.067 52 R CA -1.718 54.455 56.100 0.121 0.000 0.924 52 R CB 0.144 30.426 30.300 -0.029 0.000 1.013 52 R HN 0.249 nan 8.270 nan 0.000 0.454 53 P HA -0.012 nan 4.420 nan 0.000 0.266 53 P C 0.657 178.023 177.300 0.110 0.000 1.195 53 P CA 0.649 63.821 63.100 0.120 0.000 0.768 53 P CB 0.786 32.547 31.700 0.100 0.000 0.838 54 G N 0.083 108.947 108.800 0.108 0.000 2.195 54 G HA2 -0.229 3.733 3.960 0.003 0.000 0.246 54 G HA3 -0.229 3.733 3.960 0.003 0.000 0.246 54 G C 0.176 175.146 174.900 0.117 0.000 0.984 54 G CA 0.065 45.219 45.100 0.091 0.000 0.633 54 G HN 0.703 nan 8.290 nan 0.000 0.525 55 H N 1.429 120.530 119.070 0.051 0.000 2.508 55 H HA 0.567 5.125 4.556 0.004 0.000 0.344 55 H C 0.766 176.132 175.328 0.063 0.000 1.192 55 H CA 0.075 56.157 56.048 0.056 0.000 1.290 55 H CB 0.765 30.569 29.762 0.071 0.000 1.571 55 H HN 0.548 nan 8.280 nan 0.000 0.555 56 E N 2.413 122.510 120.200 -0.172 0.000 2.413 56 E HA 0.142 4.494 4.350 0.003 0.000 0.263 56 E C -0.731 175.935 176.600 0.110 0.000 1.015 56 E CA 0.080 56.460 56.400 -0.033 0.000 0.916 56 E CB 0.709 30.355 29.700 -0.090 0.000 0.947 56 E HN 0.389 nan 8.360 nan 0.000 0.440 57 M N 3.215 122.874 119.600 0.100 0.000 2.436 57 M HA 0.490 4.972 4.480 0.003 0.000 0.331 57 M C -0.326 176.030 176.300 0.094 0.000 1.135 57 M CA -0.822 54.559 55.300 0.135 0.000 0.987 57 M CB 1.360 34.039 32.600 0.131 0.000 1.687 57 M HN 0.653 nan 8.290 nan 0.000 0.445 58 I N -1.895 118.730 120.570 0.092 0.000 3.239 58 I HA 0.725 4.897 4.170 0.003 0.000 0.314 58 I C -0.068 176.072 176.117 0.038 0.000 1.126 58 I CA -0.942 60.388 61.300 0.050 0.000 0.973 58 I CB 2.069 40.087 38.000 0.031 0.000 1.252 58 I HN 0.637 nan 8.210 nan 0.000 0.463 59 T N -0.411 114.154 114.554 0.018 0.000 2.816 59 T HA 0.292 4.644 4.350 0.003 0.000 0.282 59 T C 1.088 175.776 174.700 -0.019 0.000 0.993 59 T CA -0.662 61.444 62.100 0.010 0.000 0.994 59 T CB 1.810 70.683 68.868 0.008 0.000 1.025 59 T HN 0.443 nan 8.240 nan 0.000 0.529 60 V N 1.496 121.397 119.914 -0.022 0.000 2.295 60 V HA -0.142 3.980 4.120 0.003 0.000 0.246 60 V C 2.719 178.785 176.094 -0.046 0.000 1.049 60 V CA 2.052 64.321 62.300 -0.050 0.000 1.024 60 V CB -1.030 30.774 31.823 -0.030 0.000 0.648 60 V HN 0.855 nan 8.190 nan 0.000 0.447 61 E N -0.249 119.936 120.200 -0.026 0.000 2.118 61 E HA -0.205 4.147 4.350 0.003 0.000 0.195 61 E C 2.194 178.779 176.600 -0.025 0.000 0.992 61 E CA 1.079 57.465 56.400 -0.023 0.000 0.804 61 E CB -0.353 29.339 29.700 -0.013 0.000 0.741 61 E HN 0.491 nan 8.360 nan 0.000 0.458 62 E N 0.447 120.634 120.200 -0.022 0.000 2.112 62 E HA -0.139 4.213 4.350 0.003 0.000 0.190 62 E C 1.993 178.575 176.600 -0.030 0.000 0.979 62 E CA 0.558 56.947 56.400 -0.019 0.000 0.814 62 E CB 0.066 29.761 29.700 -0.009 0.000 0.762 62 E HN 0.412 nan 8.360 nan 0.000 0.460 63 E N 0.459 120.630 120.200 -0.047 0.000 2.051 63 E HA -0.170 4.182 4.350 0.003 0.000 0.192 63 E C 2.377 178.939 176.600 -0.063 0.000 0.991 63 E CA 0.819 57.177 56.400 -0.069 0.000 0.799 63 E CB -0.034 29.593 29.700 -0.123 0.000 0.748 63 E HN 0.164 nan 8.360 nan 0.000 0.449 64 L N 1.080 122.267 121.223 -0.060 0.000 1.990 64 L HA -0.270 4.072 4.340 0.003 0.000 0.213 64 L C 2.282 179.127 176.870 -0.041 0.000 1.072 64 L CA 1.360 56.168 54.840 -0.052 0.000 0.755 64 L CB -0.668 41.364 42.059 -0.046 0.000 0.889 64 L HN 0.197 nan 8.230 nan 0.000 0.432 65 N N 0.052 118.733 118.700 -0.032 0.000 2.149 65 N HA -0.171 4.571 4.740 0.003 0.000 0.188 65 N C 1.906 177.401 175.510 -0.024 0.000 1.019 65 N CA 1.289 54.324 53.050 -0.025 0.000 0.857 65 N CB -0.310 38.167 38.487 -0.018 0.000 0.997 65 N HN 0.362 nan 8.380 nan 0.000 0.426 66 R N 0.055 120.540 120.500 -0.025 0.000 2.062 66 R HA 0.083 4.425 4.340 0.003 0.000 0.226 66 R C 2.084 178.368 176.300 -0.027 0.000 1.125 66 R CA 0.690 56.778 56.100 -0.021 0.000 0.966 66 R CB -0.178 30.112 30.300 -0.017 0.000 0.861 66 R HN 0.033 nan 8.270 nan 0.000 0.433 67 V N 1.105 120.995 119.914 -0.039 0.000 2.331 67 V HA -0.124 3.998 4.120 0.003 0.000 0.242 67 V C 2.297 178.361 176.094 -0.049 0.000 1.034 67 V CA 1.175 63.447 62.300 -0.047 0.000 1.027 67 V CB -0.306 31.479 31.823 -0.064 0.000 0.667 67 V HN 0.252 nan 8.190 nan 0.000 0.457 68 L N 0.193 121.385 121.223 -0.052 0.000 2.013 68 L HA -0.177 4.165 4.340 0.003 0.000 0.212 68 L C -0.029 176.811 176.870 -0.049 0.000 1.073 68 L CA 2.089 56.897 54.840 -0.054 0.000 0.753 68 L CB -1.911 40.117 42.059 -0.051 0.000 0.890 68 L HN 0.382 nan 8.230 nan 0.000 0.432 69 P HA -0.101 nan 4.420 nan 0.000 0.220 69 P C 1.838 179.113 177.300 -0.042 0.000 1.148 69 P CA 0.886 63.963 63.100 -0.038 0.000 0.803 69 P CB 0.133 31.817 31.700 -0.028 0.000 0.782 70 V N -0.748 119.143 119.914 -0.038 0.000 2.407 70 V HA -0.148 3.974 4.120 0.003 0.000 0.245 70 V C 2.407 178.469 176.094 -0.054 0.000 1.041 70 V CA 1.435 63.714 62.300 -0.035 0.000 1.040 70 V CB -0.973 30.837 31.823 -0.021 0.000 0.671 70 V HN -0.050 nan 8.190 nan 0.000 0.455 71 V N -0.220 119.658 119.914 -0.059 0.000 2.343 71 V HA -0.286 3.836 4.120 0.003 0.000 0.247 71 V C 2.477 178.512 176.094 -0.098 0.000 1.051 71 V CA 2.180 64.436 62.300 -0.073 0.000 1.036 71 V CB -0.556 31.224 31.823 -0.072 0.000 0.654 71 V HN 0.600 nan 8.190 nan 0.000 0.451 72 E N -0.080 120.066 120.200 -0.090 0.000 2.070 72 E HA -0.266 4.086 4.350 0.003 0.000 0.197 72 E C 2.171 178.690 176.600 -0.135 0.000 1.004 72 E CA 1.619 57.961 56.400 -0.097 0.000 0.805 72 E CB -0.195 29.460 29.700 -0.075 0.000 0.744 72 E HN 0.592 nan 8.360 nan 0.000 0.451 73 A N 0.657 123.395 122.820 -0.137 0.000 2.167 73 A HA -0.030 4.293 4.320 0.003 0.000 0.214 73 A C 1.926 179.291 177.584 -0.364 0.000 1.151 73 A CA 0.724 52.648 52.037 -0.188 0.000 0.735 73 A CB -0.323 18.614 19.000 -0.106 0.000 0.802 73 A HN 0.447 nan 8.150 nan 0.000 0.467 74 I N -5.235 115.140 120.570 -0.325 0.000 4.227 74 I HA 0.250 4.422 4.170 0.003 0.000 0.334 74 I C 1.485 177.379 176.117 -0.372 0.000 1.341 74 I CA 0.198 61.210 61.300 -0.480 0.000 1.123 74 I CB 0.384 38.335 38.000 -0.081 0.000 1.097 74 I HN -0.100 nan 8.210 nan 0.000 0.399 75 V N 2.586 122.354 119.914 -0.244 0.000 2.720 75 V HA -0.068 4.054 4.120 0.003 0.000 0.256 75 V C 2.289 178.298 176.094 -0.142 0.000 1.082 75 V CA 2.362 64.575 62.300 -0.145 0.000 1.101 75 V CB -0.595 31.165 31.823 -0.104 0.000 0.693 75 V HN 0.609 nan 8.190 nan 0.000 0.479 76 G N -0.849 107.801 108.800 -0.250 0.000 2.448 76 G HA2 -0.075 3.887 3.960 0.003 0.000 0.218 76 G HA3 -0.075 3.887 3.960 0.003 0.000 0.218 76 G C 0.520 175.413 174.900 -0.012 0.000 1.135 76 G CA -0.093 44.915 45.100 -0.153 0.000 0.784 76 G HN 0.435 nan 8.290 nan 0.000 0.543 77 F N 0.676 120.623 119.950 -0.005 0.000 2.586 77 F HA 0.173 4.702 4.527 0.004 0.000 0.335 77 F C 0.772 176.571 175.800 -0.002 0.000 1.210 77 F CA -1.329 56.669 58.000 -0.004 0.000 1.359 77 F CB 0.265 39.261 39.000 -0.006 0.000 1.142 77 F HN -0.028 nan 8.300 nan 0.000 0.606 78 D N 1.005 121.536 120.400 0.220 0.000 2.619 78 D HA 0.406 5.048 4.640 0.003 0.000 0.224 78 D C -1.124 175.224 176.300 0.081 0.000 1.133 78 D CA 0.248 54.313 54.000 0.108 0.000 1.017 78 D CB 0.098 40.937 40.800 0.065 0.000 1.077 78 D HN 0.264 nan 8.370 nan 0.000 0.503 79 V N 1.803 121.776 119.914 0.097 0.000 3.098 79 V HA 0.276 4.399 4.120 0.003 0.000 0.294 79 V C -1.205 174.924 176.094 0.058 0.000 1.351 79 V CA -0.998 61.342 62.300 0.067 0.000 0.999 79 V CB 2.124 33.988 31.823 0.068 0.000 1.104 79 V HN 0.121 nan 8.190 nan 0.000 0.438 80 K N 4.890 125.309 120.400 0.032 0.000 2.237 80 K HA 0.559 4.881 4.320 0.003 0.000 0.270 80 K C -0.891 175.711 176.600 0.003 0.000 1.015 80 K CA -0.490 55.808 56.287 0.017 0.000 0.949 80 K CB 0.974 33.479 32.500 0.008 0.000 0.976 80 K HN 0.420 nan 8.250 nan 0.000 0.472 81 I N 1.455 122.020 120.570 -0.007 0.000 2.406 81 I HA 0.157 4.329 4.170 0.003 0.000 0.290 81 I C 0.058 176.149 176.117 -0.043 0.000 0.999 81 I CA -0.309 60.977 61.300 -0.022 0.000 1.124 81 I CB 1.433 39.419 38.000 -0.022 0.000 1.289 81 I HN 0.530 nan 8.210 nan 0.000 0.441 82 S N 5.648 121.312 115.700 -0.060 0.000 2.532 82 S HA 0.780 5.252 4.470 0.003 0.000 0.301 82 S C -1.008 173.549 174.600 -0.072 0.000 1.083 82 S CA -0.411 57.743 58.200 -0.077 0.000 1.025 82 S CB 1.804 64.935 63.200 -0.116 0.000 1.056 82 S HN 0.296 nan 8.310 nan 0.000 0.494 83 V N 3.844 123.716 119.914 -0.070 0.000 2.444 83 V HA 0.378 4.500 4.120 0.003 0.000 0.294 83 V C -0.580 175.470 176.094 -0.073 0.000 1.022 83 V CA -0.836 61.420 62.300 -0.072 0.000 0.850 83 V CB 1.710 33.488 31.823 -0.076 0.000 0.992 83 V HN 0.930 nan 8.190 nan 0.000 0.426 84 D N 3.410 123.765 120.400 -0.075 0.000 2.435 84 D HA 0.324 4.966 4.640 0.003 0.000 0.230 84 D C -0.129 176.120 176.300 -0.084 0.000 1.215 84 D CA 0.662 54.619 54.000 -0.071 0.000 0.947 84 D CB 0.707 41.467 40.800 -0.066 0.000 1.048 84 D HN 0.644 nan 8.370 nan 0.000 0.512 85 T N 1.989 116.491 114.554 -0.087 0.000 2.932 85 T HA 0.390 4.743 4.350 0.003 0.000 0.318 85 T C -0.013 174.638 174.700 -0.082 0.000 1.265 85 T CA -0.693 61.291 62.100 -0.193 0.000 1.036 85 T CB 0.453 69.190 68.868 -0.219 0.000 1.209 85 T HN 0.161 nan 8.240 nan 0.000 0.484 86 F N 1.053 120.970 119.950 -0.055 0.000 2.688 86 F HA 0.611 5.140 4.527 0.003 0.000 0.310 86 F C 0.477 176.291 175.800 0.023 0.000 1.098 86 F CA -0.898 57.105 58.000 0.006 0.000 1.228 86 F CB 0.174 39.218 39.000 0.073 0.000 1.042 86 F HN 0.132 nan 8.300 nan 0.000 0.557 87 R N 0.950 121.365 120.500 -0.141 0.000 2.393 87 R HA 0.277 4.619 4.340 0.003 0.000 0.315 87 R C 1.120 177.401 176.300 -0.031 0.000 0.952 87 R CA 0.132 56.211 56.100 -0.034 0.000 0.842 87 R CB 1.742 31.949 30.300 -0.155 0.000 1.163 87 R HN 0.281 nan 8.270 nan 0.000 0.450 88 S N 1.666 117.379 115.700 0.023 0.000 2.507 88 S HA -0.134 4.339 4.470 0.003 0.000 0.235 88 S C 1.022 175.622 174.600 -0.001 0.000 0.988 88 S CA 0.877 59.086 58.200 0.014 0.000 0.944 88 S CB 0.027 63.246 63.200 0.031 0.000 0.762 88 S HN 0.639 nan 8.310 nan 0.000 0.526 89 E N 0.684 120.877 120.200 -0.012 0.000 2.112 89 E HA -0.008 4.344 4.350 0.003 0.000 0.190 89 E C 1.958 178.531 176.600 -0.046 0.000 0.979 89 E CA 1.015 57.404 56.400 -0.018 0.000 0.814 89 E CB -0.136 29.555 29.700 -0.015 0.000 0.762 89 E HN 0.426 nan 8.360 nan 0.000 0.460 90 V N 1.316 121.185 119.914 -0.074 0.000 2.379 90 V HA -0.195 3.927 4.120 0.003 0.000 0.245 90 V C 2.293 178.330 176.094 -0.094 0.000 1.044 90 V CA 1.603 63.845 62.300 -0.097 0.000 1.036 90 V CB -0.614 31.121 31.823 -0.147 0.000 0.664 90 V HN 0.279 nan 8.190 nan 0.000 0.453 91 A N 0.327 123.098 122.820 -0.081 0.000 1.851 91 A HA -0.329 3.993 4.320 0.003 0.000 0.216 91 A C 2.264 179.781 177.584 -0.112 0.000 1.195 91 A CA 2.367 54.359 52.037 -0.075 0.000 0.622 91 A CB -0.665 18.318 19.000 -0.029 0.000 0.831 91 A HN 0.630 nan 8.150 nan 0.000 0.444 92 E N -0.216 119.932 120.200 -0.087 0.000 2.058 92 E HA -0.143 4.209 4.350 0.003 0.000 0.194 92 E C 2.087 178.571 176.600 -0.193 0.000 0.997 92 E CA 1.477 57.794 56.400 -0.137 0.000 0.801 92 E CB -0.373 29.332 29.700 0.009 0.000 0.746 92 E HN 0.515 nan 8.360 nan 0.000 0.450 93 A N 0.305 123.057 122.820 -0.113 0.000 1.917 93 A HA -0.263 4.059 4.320 0.003 0.000 0.219 93 A C 2.478 179.979 177.584 -0.139 0.000 1.182 93 A CA 1.742 53.718 52.037 -0.102 0.000 0.633 93 A CB -1.024 17.931 19.000 -0.074 0.000 0.819 93 A HN 0.577 nan 8.150 nan 0.000 0.448 94 C N -1.278 117.930 119.300 -0.153 0.000 2.466 94 C HA 0.083 4.545 4.460 0.003 0.000 0.278 94 C C 2.548 177.407 174.990 -0.219 0.000 1.288 94 C CA 0.772 59.698 59.018 -0.154 0.000 1.722 94 C CB -1.458 26.207 27.740 -0.124 0.000 2.017 94 C HN 0.622 nan 8.230 nan 0.000 0.488 95 L N 0.645 121.658 121.223 -0.350 0.000 2.265 95 L HA -0.124 4.218 4.340 0.003 0.000 0.215 95 L C 2.407 178.907 176.870 -0.617 0.000 1.117 95 L CA 1.343 55.852 54.840 -0.552 0.000 0.782 95 L CB -0.467 41.058 42.059 -0.891 0.000 0.914 95 L HN 0.362 nan 8.230 nan 0.000 0.441 96 K N -0.160 119.948 120.400 -0.486 0.000 2.439 96 K HA -0.005 4.317 4.320 0.003 0.000 0.197 96 K C 1.531 178.068 176.600 -0.106 0.000 1.041 96 K CA 0.647 56.806 56.287 -0.213 0.000 0.970 96 K CB 0.147 32.584 32.500 -0.105 0.000 0.773 96 K HN 0.303 nan 8.250 nan 0.000 0.479 97 L N -0.827 120.320 121.223 -0.127 0.000 2.640 97 L HA 0.176 4.518 4.340 0.003 0.000 0.230 97 L C 0.798 177.625 176.870 -0.071 0.000 1.123 97 L CA 0.056 54.846 54.840 -0.084 0.000 0.900 97 L CB 0.788 42.795 42.059 -0.088 0.000 1.146 97 L HN 0.330 nan 8.230 nan 0.000 0.484 98 G N -0.013 108.742 108.800 -0.074 0.000 2.131 98 G HA2 -0.225 3.737 3.960 0.003 0.000 0.223 98 G HA3 -0.225 3.737 3.960 0.003 0.000 0.223 98 G C 0.214 175.089 174.900 -0.041 0.000 0.990 98 G CA -0.076 45.001 45.100 -0.039 0.000 0.671 98 G HN 0.039 nan 8.290 nan 0.000 0.521 99 V N 0.936 120.806 119.914 -0.072 0.000 2.999 99 V HA 0.161 4.283 4.120 0.003 0.000 0.307 99 V C 1.373 177.450 176.094 -0.029 0.000 1.084 99 V CA 1.120 63.385 62.300 -0.058 0.000 1.155 99 V CB 1.067 32.841 31.823 -0.082 0.000 0.975 99 V HN 0.417 nan 8.190 nan 0.000 0.490 100 D N 2.998 123.391 120.400 -0.012 0.000 2.338 100 D HA 0.221 4.863 4.640 0.003 0.000 0.208 100 D C 0.165 176.479 176.300 0.024 0.000 0.997 100 D CA 0.818 54.827 54.000 0.016 0.000 0.880 100 D CB 1.010 41.823 40.800 0.022 0.000 0.980 100 D HN 0.365 nan 8.370 nan 0.000 0.509 101 I N 1.207 121.774 120.570 -0.006 0.000 2.686 101 I HA 0.237 4.409 4.170 0.003 0.000 0.295 101 I C -0.966 175.137 176.117 -0.023 0.000 1.114 101 I CA -0.821 60.473 61.300 -0.011 0.000 1.038 101 I CB 3.212 41.167 38.000 -0.075 0.000 1.238 101 I HN -0.275 nan 8.210 nan 0.000 0.420 102 I N 4.039 124.611 120.570 0.003 0.000 2.355 102 I HA 0.254 4.427 4.170 0.003 0.000 0.288 102 I C -0.423 175.692 176.117 -0.003 0.000 0.999 102 I CA -0.453 60.847 61.300 0.000 0.000 1.163 102 I CB 1.300 39.322 38.000 0.035 0.000 1.316 102 I HN 0.534 nan 8.210 nan 0.000 0.454 103 N N 5.295 123.972 118.700 -0.038 0.000 2.462 103 N HA 0.105 4.847 4.740 0.003 0.000 0.242 103 N C -0.852 174.642 175.510 -0.026 0.000 1.010 103 N CA -0.100 52.918 53.050 -0.054 0.000 0.939 103 N CB 0.603 39.032 38.487 -0.098 0.000 1.127 103 N HN 0.337 nan 8.380 nan 0.000 0.509 104 D N 2.548 122.954 120.400 0.010 0.000 2.412 104 D HA 0.150 4.792 4.640 0.003 0.000 0.224 104 D C 0.613 176.885 176.300 -0.047 0.000 1.093 104 D CA -0.106 53.922 54.000 0.046 0.000 0.850 104 D CB 0.937 41.818 40.800 0.135 0.000 1.046 104 D HN 0.522 nan 8.370 nan 0.000 0.507 105 Q N 2.033 121.740 119.800 -0.156 0.000 2.368 105 Q HA -0.134 4.209 4.340 0.003 0.000 0.210 105 Q C 0.589 176.157 176.000 -0.720 0.000 0.982 105 Q CA 1.131 56.626 55.803 -0.513 0.000 0.884 105 Q CB 0.279 28.618 28.738 -0.666 0.000 0.933 105 Q HN 0.650 nan 8.270 nan 0.000 0.460 106 W N -1.017 120.235 121.300 -0.080 0.000 3.008 106 W HA 0.413 5.075 4.660 0.004 0.000 0.355 106 W C 0.575 177.115 176.519 0.034 0.000 1.095 106 W CA 0.092 57.412 57.345 -0.041 0.000 1.738 106 W CB 0.755 30.230 29.460 0.025 0.000 1.091 106 W HN -0.046 nan 8.180 nan 0.000 0.574 107 A N 0.615 123.558 122.820 0.206 0.000 2.783 107 A HA -0.025 4.297 4.320 0.003 0.000 0.292 107 A C 1.599 179.385 177.584 0.338 0.000 1.495 107 A CA 1.549 53.732 52.037 0.243 0.000 0.787 107 A CB -1.859 17.255 19.000 0.190 0.000 1.017 107 A HN 1.304 nan 8.150 nan 0.000 0.516 108 G N -2.925 106.018 108.800 0.238 0.000 2.162 108 G HA2 -0.314 3.648 3.960 0.003 0.000 0.260 108 G HA3 -0.314 3.648 3.960 0.003 0.000 0.260 108 G C 0.704 175.614 174.900 0.016 0.000 0.976 108 G CA 0.846 45.897 45.100 -0.082 0.000 0.655 108 G HN 1.307 nan 8.290 nan 0.000 0.533 109 L N -1.531 119.825 121.223 0.221 0.000 2.341 109 L HA 0.203 4.546 4.340 0.003 0.000 0.214 109 L C 2.274 179.221 176.870 0.129 0.000 1.115 109 L CA 0.967 55.933 54.840 0.210 0.000 0.820 109 L CB -0.252 41.928 42.059 0.202 0.000 0.944 109 L HN 0.326 nan 8.230 nan 0.000 0.452 110 Y N 0.060 120.348 120.300 -0.019 0.000 2.220 110 Y HA -0.065 4.487 4.550 0.003 0.000 0.291 110 Y C 0.926 176.778 175.900 -0.080 0.000 1.129 110 Y CA 1.028 59.003 58.100 -0.208 0.000 1.161 110 Y CB 0.486 38.861 38.460 -0.142 0.000 0.997 110 Y HN 0.019 nan 8.280 nan 0.000 0.522 111 D N -1.152 119.378 120.400 0.217 0.000 2.620 111 D HA 0.127 4.769 4.640 0.003 0.000 0.252 111 D C -0.432 175.924 176.300 0.094 0.000 1.207 111 D CA -0.378 53.684 54.000 0.103 0.000 0.884 111 D CB 0.574 41.484 40.800 0.182 0.000 1.262 111 D HN 0.435 nan 8.370 nan 0.000 0.552 112 H N 2.118 121.111 119.070 -0.129 0.000 2.547 112 H HA 0.131 4.689 4.556 0.003 0.000 0.266 112 H C 1.027 176.260 175.328 -0.158 0.000 0.988 112 H CA -0.085 55.857 56.048 -0.177 0.000 1.147 112 H CB 1.084 30.785 29.762 -0.102 0.000 1.365 112 H HN 0.026 nan 8.280 nan 0.000 0.589 113 R N -0.113 120.387 120.500 0.001 0.000 2.312 113 R HA 0.028 4.370 4.340 0.003 0.000 0.205 113 R C 1.793 178.086 176.300 -0.012 0.000 0.904 113 R CA -0.032 56.072 56.100 0.007 0.000 1.052 113 R CB -0.059 30.256 30.300 0.026 0.000 1.014 113 R HN 0.286 nan 8.270 nan 0.000 0.503 114 M N 0.627 120.171 119.600 -0.094 0.000 2.082 114 M HA -0.150 4.332 4.480 0.003 0.000 0.258 114 M C 1.274 177.605 176.300 0.051 0.000 1.071 114 M CA 1.794 57.053 55.300 -0.069 0.000 1.103 114 M CB -0.529 31.976 32.600 -0.159 0.000 1.307 114 M HN -0.052 nan 8.290 nan 0.000 0.409 115 F N 0.326 120.324 119.950 0.080 0.000 2.161 115 F HA -0.199 4.330 4.527 0.003 0.000 0.300 115 F C 2.463 178.299 175.800 0.060 0.000 1.089 115 F CA 1.644 59.681 58.000 0.061 0.000 1.282 115 F CB -1.930 37.093 39.000 0.038 0.000 1.010 115 F HN 0.445 nan 8.300 nan 0.000 0.485 116 Q N 0.374 120.306 119.800 0.220 0.000 2.123 116 Q HA -0.067 4.275 4.340 0.003 0.000 0.199 116 Q C 1.865 177.945 176.000 0.133 0.000 0.966 116 Q CA 1.736 57.626 55.803 0.145 0.000 0.845 116 Q CB -1.292 27.507 28.738 0.102 0.000 0.907 116 Q HN 0.220 nan 8.270 nan 0.000 0.439 117 V N 0.413 120.414 119.914 0.145 0.000 2.270 117 V HA -0.221 3.901 4.120 0.003 0.000 0.245 117 V C 2.345 178.592 176.094 0.256 0.000 1.043 117 V CA 1.575 63.992 62.300 0.195 0.000 1.014 117 V CB -0.485 31.432 31.823 0.156 0.000 0.645 117 V HN 0.343 nan 8.190 nan 0.000 0.447 118 V N 0.324 120.364 119.914 0.210 0.000 2.287 118 V HA -0.305 3.817 4.120 0.003 0.000 0.248 118 V C 2.657 178.867 176.094 0.193 0.000 1.053 118 V CA 2.287 64.710 62.300 0.205 0.000 1.027 118 V CB -1.070 30.873 31.823 0.200 0.000 0.646 118 V HN 0.583 nan 8.190 nan 0.000 0.447 119 A N -0.805 122.111 122.820 0.159 0.000 2.067 119 A HA -0.213 4.109 4.320 0.003 0.000 0.219 119 A C 2.314 179.938 177.584 0.067 0.000 1.158 119 A CA 1.816 53.915 52.037 0.105 0.000 0.661 119 A CB -0.455 18.595 19.000 0.083 0.000 0.801 119 A HN 0.556 nan 8.150 nan 0.000 0.452 120 K N -1.337 119.099 120.400 0.059 0.000 2.097 120 K HA -0.130 4.192 4.320 0.003 0.000 0.205 120 K C 0.431 176.910 176.600 -0.202 0.000 1.050 120 K CA 1.336 57.564 56.287 -0.098 0.000 0.938 120 K CB -0.199 32.200 32.500 -0.167 0.000 0.718 120 K HN 0.555 nan 8.250 nan 0.000 0.442 121 Y N 1.622 121.943 120.300 0.034 0.000 2.625 121 Y HA 0.130 4.682 4.550 0.003 0.000 0.285 121 Y C -0.399 175.520 175.900 0.032 0.000 1.168 121 Y CA -0.318 57.798 58.100 0.028 0.000 1.250 121 Y CB 0.226 38.701 38.460 0.024 0.000 1.130 121 Y HN 0.156 nan 8.280 nan 0.000 0.526 122 D N -0.465 120.011 120.400 0.128 0.000 2.811 122 D HA -0.224 4.418 4.640 0.003 0.000 0.231 122 D C 0.671 177.038 176.300 0.112 0.000 1.157 122 D CA 0.863 54.921 54.000 0.096 0.000 0.716 122 D CB -0.906 39.935 40.800 0.069 0.000 1.077 122 D HN 0.443 nan 8.370 nan 0.000 0.428 123 A N 0.025 122.927 122.820 0.137 0.000 2.250 123 A HA 0.481 4.803 4.320 0.003 0.000 0.283 123 A C 0.646 178.305 177.584 0.125 0.000 1.206 123 A CA -0.185 51.924 52.037 0.121 0.000 0.840 123 A CB 1.033 20.101 19.000 0.113 0.000 1.220 123 A HN 0.113 nan 8.150 nan 0.000 0.505 124 E N -1.221 119.058 120.200 0.132 0.000 2.232 124 E HA 0.667 5.019 4.350 0.003 0.000 0.264 124 E C -1.246 175.453 176.600 0.164 0.000 0.973 124 E CA -0.496 56.014 56.400 0.183 0.000 0.849 124 E CB 2.197 32.046 29.700 0.249 0.000 1.198 124 E HN 0.491 nan 8.360 nan 0.000 0.407 125 I N 1.185 121.884 120.570 0.216 0.000 2.656 125 I HA 0.247 4.419 4.170 0.003 0.000 0.292 125 I C -1.580 174.662 176.117 0.207 0.000 1.144 125 I CA -0.922 60.484 61.300 0.175 0.000 1.038 125 I CB 1.824 39.938 38.000 0.189 0.000 1.244 125 I HN 0.230 nan 8.210 nan 0.000 0.420 126 V N 7.679 127.660 119.914 0.111 0.000 2.370 126 V HA 0.383 4.505 4.120 0.003 0.000 0.279 126 V C -0.095 176.055 176.094 0.093 0.000 1.029 126 V CA -0.493 61.866 62.300 0.100 0.000 0.870 126 V CB 1.343 33.140 31.823 -0.042 0.000 0.984 126 V HN 0.451 nan 8.190 nan 0.000 0.451 127 L N 5.916 127.200 121.223 0.102 0.000 2.262 127 L HA 0.558 4.900 4.340 0.003 0.000 0.288 127 L C -0.078 176.821 176.870 0.047 0.000 1.035 127 L CA -0.008 54.882 54.840 0.084 0.000 0.820 127 L CB 1.142 43.236 42.059 0.058 0.000 1.204 127 L HN 0.600 nan 8.230 nan 0.000 0.424 128 M N 3.605 123.202 119.600 -0.005 0.000 2.264 128 M HA 0.264 4.746 4.480 0.003 0.000 0.352 128 M C -0.139 176.132 176.300 -0.048 0.000 1.173 128 M CA -0.534 54.731 55.300 -0.057 0.000 1.075 128 M CB 1.223 33.705 32.600 -0.197 0.000 1.621 128 M HN 0.574 nan 8.290 nan 0.000 0.457 129 H N 5.169 124.197 119.070 -0.070 0.000 2.848 129 H HA 0.242 4.800 4.556 0.004 0.000 0.317 129 H C -1.509 173.761 175.328 -0.097 0.000 1.046 129 H CA 0.793 56.816 56.048 -0.042 0.000 1.470 129 H CB 0.582 30.342 29.762 -0.004 0.000 1.483 129 H HN 0.871 nan 8.280 nan 0.000 0.548 130 N N 2.331 120.647 118.700 -0.638 0.000 2.934 130 N HA 0.399 5.141 4.740 0.003 0.000 0.253 130 N C -0.908 174.399 175.510 -0.339 0.000 1.466 130 N CA -0.019 52.684 53.050 -0.578 0.000 0.858 130 N CB 1.767 39.688 38.487 -0.944 0.000 1.459 130 N HN 0.883 nan 8.380 nan 0.000 0.532 131 G N 0.939 109.701 108.800 -0.062 0.000 2.796 131 G HA2 -0.303 3.659 3.960 0.003 0.000 0.226 131 G HA3 -0.303 3.659 3.960 0.003 0.000 0.226 131 G C -0.244 174.711 174.900 0.092 0.000 1.381 131 G CA 0.088 45.328 45.100 0.234 0.000 0.867 131 G HN 1.096 nan 8.290 nan 0.000 0.552 132 N N -0.508 118.267 118.700 0.125 0.000 2.698 132 N HA -0.201 4.541 4.740 0.003 0.000 0.258 132 N C 1.471 177.036 175.510 0.093 0.000 0.978 132 N CA 1.569 54.678 53.050 0.098 0.000 0.777 132 N CB -1.098 37.452 38.487 0.105 0.000 0.907 132 N HN 1.768 nan 8.380 nan 0.000 0.543 133 G N 0.191 109.042 108.800 0.085 0.000 2.559 133 G HA2 -0.191 3.771 3.960 0.003 0.000 0.216 133 G HA3 -0.191 3.771 3.960 0.003 0.000 0.216 133 G C 1.029 175.969 174.900 0.067 0.000 1.126 133 G CA 0.306 45.452 45.100 0.077 0.000 0.778 133 G HN 0.439 nan 8.290 nan 0.000 0.543 134 N N 0.508 119.245 118.700 0.062 0.000 2.453 134 N HA 0.116 4.858 4.740 0.003 0.000 0.270 134 N C 0.572 176.112 175.510 0.051 0.000 1.195 134 N CA -0.358 52.723 53.050 0.051 0.000 0.902 134 N CB 0.151 38.663 38.487 0.041 0.000 1.186 134 N HN 0.517 nan 8.380 nan 0.000 0.510 135 R N -0.916 119.621 120.500 0.062 0.000 2.679 135 R HA 0.240 4.582 4.340 0.003 0.000 0.269 135 R C -0.506 175.823 176.300 0.047 0.000 1.076 135 R CA -0.046 56.090 56.100 0.060 0.000 1.160 135 R CB 0.680 31.027 30.300 0.079 0.000 1.054 135 R HN -0.091 nan 8.270 nan 0.000 0.507 136 D N -0.280 120.144 120.400 0.040 0.000 2.520 136 D HA 0.012 4.654 4.640 0.003 0.000 0.223 136 D C -0.272 176.045 176.300 0.028 0.000 1.186 136 D CA 0.150 54.169 54.000 0.031 0.000 0.821 136 D CB 0.580 41.396 40.800 0.027 0.000 1.072 136 D HN 0.677 nan 8.370 nan 0.000 0.518 137 E N 1.147 121.365 120.200 0.031 0.000 2.243 137 E HA 0.567 4.919 4.350 0.003 0.000 0.260 137 E C -2.731 173.884 176.600 0.025 0.000 0.985 137 E CA -2.116 54.299 56.400 0.024 0.000 0.858 137 E CB 0.754 30.468 29.700 0.024 0.000 1.210 137 E HN -0.285 nan 8.360 nan 0.000 0.411 138 P HA -0.062 nan 4.420 nan 0.000 0.268 138 P C 0.971 178.275 177.300 0.006 0.000 1.204 138 P CA -0.196 62.911 63.100 0.012 0.000 0.768 138 P CB 0.760 32.464 31.700 0.006 0.000 0.842 139 V N 2.653 122.571 119.914 0.007 0.000 2.250 139 V HA -0.284 3.838 4.120 0.003 0.000 0.250 139 V C 2.122 178.169 176.094 -0.078 0.000 1.060 139 V CA 2.101 64.394 62.300 -0.012 0.000 1.030 139 V CB -1.672 30.148 31.823 -0.006 0.000 0.643 139 V HN 0.344 nan 8.190 nan 0.000 0.445 140 V N 0.517 120.394 119.914 -0.061 0.000 2.287 140 V HA -0.303 3.819 4.120 0.003 0.000 0.248 140 V C 2.589 178.640 176.094 -0.072 0.000 1.053 140 V CA 2.523 64.777 62.300 -0.076 0.000 1.027 140 V CB -0.890 30.908 31.823 -0.042 0.000 0.646 140 V HN 0.584 nan 8.190 nan 0.000 0.447 141 E N -0.558 119.618 120.200 -0.040 0.000 2.274 141 E HA -0.152 4.200 4.350 0.003 0.000 0.194 141 E C 2.283 178.868 176.600 -0.026 0.000 0.996 141 E CA 0.664 57.048 56.400 -0.027 0.000 0.840 141 E CB -0.123 29.571 29.700 -0.010 0.000 0.772 141 E HN 0.539 nan 8.360 nan 0.000 0.491 142 E N 0.738 120.920 120.200 -0.029 0.000 2.107 142 E HA -0.163 4.189 4.350 0.003 0.000 0.191 142 E C 1.980 178.562 176.600 -0.031 0.000 0.982 142 E CA 0.861 57.263 56.400 0.003 0.000 0.809 142 E CB -0.006 29.721 29.700 0.044 0.000 0.756 142 E HN 0.352 nan 8.360 nan 0.000 0.459 143 M N 0.102 119.576 119.600 -0.210 0.000 2.099 143 M HA -0.130 4.352 4.480 0.003 0.000 0.262 143 M C 2.112 178.336 176.300 -0.126 0.000 1.067 143 M CA 1.235 56.287 55.300 -0.412 0.000 1.124 143 M CB -0.143 32.010 32.600 -0.745 0.000 1.353 143 M HN 0.059 nan 8.290 nan 0.000 0.410 144 L N 0.099 121.269 121.223 -0.088 0.000 1.994 144 L HA -0.192 4.150 4.340 0.003 0.000 0.208 144 L C 2.506 179.377 176.870 0.002 0.000 1.071 144 L CA 1.949 56.772 54.840 -0.028 0.000 0.745 144 L CB -1.140 40.908 42.059 -0.019 0.000 0.892 144 L HN 0.389 nan 8.230 nan 0.000 0.431 145 T N -1.228 113.328 114.554 0.004 0.000 2.665 145 T HA -0.258 4.095 4.350 0.003 0.000 0.268 145 T C 2.129 176.851 174.700 0.036 0.000 1.035 145 T CA 1.893 64.004 62.100 0.018 0.000 1.151 145 T CB -0.251 68.629 68.868 0.019 0.000 0.862 145 T HN 0.326 nan 8.240 nan 0.000 0.438 146 S N 0.588 116.325 115.700 0.061 0.000 2.343 146 S HA -0.003 4.470 4.470 0.003 0.000 0.219 146 S C 2.086 176.737 174.600 0.085 0.000 1.033 146 S CA 0.926 59.185 58.200 0.099 0.000 1.014 146 S CB -0.555 62.754 63.200 0.180 0.000 0.915 146 S HN 0.427 nan 8.310 nan 0.000 0.435 147 L N 1.018 122.286 121.223 0.075 0.000 2.079 147 L HA -0.106 4.236 4.340 0.003 0.000 0.210 147 L C 2.450 179.300 176.870 -0.034 0.000 1.081 147 L CA 1.206 56.065 54.840 0.031 0.000 0.752 147 L CB -0.642 41.429 42.059 0.020 0.000 0.896 147 L HN 0.375 nan 8.230 nan 0.000 0.433 148 L N -0.627 120.593 121.223 -0.005 0.000 2.217 148 L HA -0.111 4.231 4.340 0.003 0.000 0.211 148 L C 2.781 179.666 176.870 0.025 0.000 1.107 148 L CA 0.748 55.593 54.840 0.008 0.000 0.783 148 L CB -0.560 41.536 42.059 0.062 0.000 0.919 148 L HN 0.216 nan 8.230 nan 0.000 0.442 149 A N -0.813 122.023 122.820 0.026 0.000 1.898 149 A HA -0.144 4.178 4.320 0.003 0.000 0.214 149 A C 2.257 179.872 177.584 0.053 0.000 1.183 149 A CA 0.845 52.903 52.037 0.035 0.000 0.622 149 A CB -0.194 18.823 19.000 0.028 0.000 0.824 149 A HN 0.292 nan 8.150 nan 0.000 0.444 150 Q N -0.193 119.628 119.800 0.036 0.000 2.046 150 Q HA -0.089 4.253 4.340 0.003 0.000 0.200 150 Q C 2.469 178.359 176.000 -0.184 0.000 0.975 150 Q CA 1.660 57.485 55.803 0.037 0.000 0.836 150 Q CB -0.880 27.932 28.738 0.124 0.000 0.896 150 Q HN 0.614 nan 8.270 nan 0.000 0.428 151 A N 1.111 123.799 122.820 -0.219 0.000 1.865 151 A HA -0.260 4.062 4.320 0.003 0.000 0.217 151 A C 2.057 179.509 177.584 -0.220 0.000 1.191 151 A CA 1.898 53.709 52.037 -0.375 0.000 0.623 151 A CB -1.111 17.505 19.000 -0.639 0.000 0.826 151 A HN 0.511 nan 8.150 nan 0.000 0.444 152 H N -0.631 118.355 119.070 -0.140 0.000 2.390 152 H HA -0.141 4.417 4.556 0.003 0.000 0.298 152 H C 1.857 177.119 175.328 -0.109 0.000 1.106 152 H CA 1.956 57.964 56.048 -0.066 0.000 1.297 152 H CB 0.048 29.798 29.762 -0.020 0.000 1.375 152 H HN 0.435 nan 8.280 nan 0.000 0.509 153 Q N -0.005 119.754 119.800 -0.069 0.000 2.172 153 Q HA 0.023 4.365 4.340 0.003 0.000 0.200 153 Q C 2.476 178.258 176.000 -0.363 0.000 0.964 153 Q CA 0.924 56.669 55.803 -0.097 0.000 0.855 153 Q CB -0.345 28.450 28.738 0.093 0.000 0.918 153 Q HN 0.546 nan 8.270 nan 0.000 0.444 154 A N 1.304 123.654 122.820 -0.782 0.000 1.930 154 A HA -0.184 4.138 4.320 0.003 0.000 0.217 154 A C 2.064 179.444 177.584 -0.340 0.000 1.175 154 A CA 1.493 52.993 52.037 -0.895 0.000 0.627 154 A CB -0.218 18.245 19.000 -0.895 0.000 0.815 154 A HN 0.255 nan 8.150 nan 0.000 0.443 155 K N -0.330 119.907 120.400 -0.271 0.000 2.057 155 K HA 0.040 4.362 4.320 0.003 0.000 0.206 155 K C 1.736 178.242 176.600 -0.157 0.000 1.050 155 K CA 1.314 57.496 56.287 -0.174 0.000 0.935 155 K CB -0.336 32.055 32.500 -0.181 0.000 0.715 155 K HN 0.480 nan 8.250 nan 0.000 0.439 156 I N 1.266 121.719 120.570 -0.196 0.000 2.163 156 I HA -0.323 3.849 4.170 0.003 0.000 0.243 156 I C 2.349 178.440 176.117 -0.043 0.000 1.085 156 I CA 1.342 62.571 61.300 -0.119 0.000 1.347 156 I CB -0.337 37.611 38.000 -0.086 0.000 1.044 156 I HN 0.185 nan 8.210 nan 0.000 0.408 157 A N -0.110 122.702 122.820 -0.013 0.000 2.125 157 A HA 0.030 4.353 4.320 0.003 0.000 0.219 157 A C 1.862 179.464 177.584 0.030 0.000 1.156 157 A CA 1.417 53.485 52.037 0.051 0.000 0.671 157 A CB -0.697 18.397 19.000 0.157 0.000 0.794 157 A HN 0.694 nan 8.150 nan 0.000 0.459 158 G N -1.802 106.993 108.800 -0.008 0.000 2.183 158 G HA2 -0.125 3.837 3.960 0.003 0.000 0.168 158 G HA3 -0.125 3.837 3.960 0.003 0.000 0.168 158 G C 0.008 174.909 174.900 0.001 0.000 1.008 158 G CA -0.105 44.994 45.100 -0.003 0.000 0.677 158 G HN 0.424 nan 8.290 nan 0.000 0.498 159 I N 3.130 123.692 120.570 -0.013 0.000 2.325 159 I HA 0.293 4.465 4.170 0.003 0.000 0.291 159 I C -1.566 174.545 176.117 -0.010 0.000 1.019 159 I CA -2.131 59.169 61.300 0.001 0.000 1.302 159 I CB 1.128 39.125 38.000 -0.006 0.000 1.401 159 I HN -0.065 nan 8.210 nan 0.000 0.485 160 P HA 0.044 nan 4.420 nan 0.000 0.271 160 P C 0.716 178.030 177.300 0.023 0.000 1.218 160 P CA -0.207 62.894 63.100 0.003 0.000 0.780 160 P CB 0.990 32.691 31.700 0.001 0.000 0.901 161 S N 2.554 118.274 115.700 0.033 0.000 2.374 161 S HA -0.245 4.227 4.470 0.003 0.000 0.227 161 S C 1.347 175.983 174.600 0.060 0.000 1.037 161 S CA 1.617 59.890 58.200 0.122 0.000 1.024 161 S CB -1.530 61.658 63.200 -0.019 0.000 0.861 161 S HN 0.640 nan 8.310 nan 0.000 0.456 162 N N 1.465 120.137 118.700 -0.048 0.000 2.626 162 N HA -0.019 4.723 4.740 0.003 0.000 0.193 162 N C 0.593 176.039 175.510 -0.107 0.000 1.213 162 N CA 0.449 53.432 53.050 -0.111 0.000 0.914 162 N CB -0.365 38.056 38.487 -0.110 0.000 0.994 162 N HN 0.575 nan 8.380 nan 0.000 0.447 163 K N -0.128 120.258 120.400 -0.023 0.000 2.501 163 K HA 0.336 4.658 4.320 0.003 0.000 0.204 163 K C -0.435 176.235 176.600 0.117 0.000 1.067 163 K CA -0.170 56.149 56.287 0.053 0.000 1.060 163 K CB 0.868 33.424 32.500 0.093 0.000 0.873 163 K HN 0.159 nan 8.250 nan 0.000 0.540 164 I N 1.476 122.077 120.570 0.050 0.000 2.354 164 I HA 0.252 4.424 4.170 0.003 0.000 0.286 164 I C -0.841 175.297 176.117 0.034 0.000 1.007 164 I CA -0.832 60.501 61.300 0.054 0.000 1.167 164 I CB 0.601 38.545 38.000 -0.093 0.000 1.320 164 I HN -0.076 nan 8.210 nan 0.000 0.458 165 W N 6.784 128.082 121.300 -0.003 0.000 2.449 165 W HA 0.603 5.265 4.660 0.003 0.000 0.331 165 W C -0.489 176.013 176.519 -0.029 0.000 1.119 165 W CA -0.413 56.940 57.345 0.014 0.000 1.240 165 W CB 0.742 30.211 29.460 0.016 0.000 1.251 165 W HN 0.151 nan 8.180 nan 0.000 0.576 166 L N 2.885 124.244 121.223 0.227 0.000 2.329 166 L HA 0.407 4.749 4.340 0.003 0.000 0.279 166 L C -0.630 176.328 176.870 0.147 0.000 1.014 166 L CA -0.780 54.133 54.840 0.120 0.000 0.814 166 L CB 1.635 43.734 42.059 0.066 0.000 1.257 166 L HN 0.292 nan 8.230 nan 0.000 0.424 167 D N 4.467 124.924 120.400 0.096 0.000 2.696 167 D HA 0.269 4.911 4.640 0.003 0.000 0.251 167 D C -1.999 174.340 176.300 0.064 0.000 1.188 167 D CA -1.829 52.214 54.000 0.072 0.000 0.876 167 D CB 2.850 43.670 40.800 0.033 0.000 1.334 167 D HN 0.171 nan 8.370 nan 0.000 0.540 168 P HA 0.034 nan 4.420 nan 0.000 0.236 168 P C 0.844 178.207 177.300 0.106 0.000 1.172 168 P CA 0.737 63.870 63.100 0.055 0.000 0.759 168 P CB 0.045 31.750 31.700 0.009 0.000 0.843 169 G N 0.788 109.640 108.800 0.086 0.000 2.305 169 G HA2 -0.244 3.719 3.960 0.003 0.000 0.287 169 G HA3 -0.244 3.719 3.960 0.003 0.000 0.287 169 G C 0.224 175.240 174.900 0.194 0.000 1.036 169 G CA -0.457 44.715 45.100 0.121 0.000 0.887 169 G HN 0.261 nan 8.290 nan 0.000 0.505 170 I N 0.228 120.858 120.570 0.100 0.000 2.828 170 I HA 0.240 4.412 4.170 0.003 0.000 0.292 170 I C 1.705 177.863 176.117 0.068 0.000 1.206 170 I CA 2.273 63.593 61.300 0.033 0.000 1.420 170 I CB -0.289 37.677 38.000 -0.057 0.000 1.368 170 I HN 1.263 nan 8.210 nan 0.000 0.556 171 G N 5.939 114.730 108.800 -0.015 0.000 2.179 171 G HA2 -0.237 3.725 3.960 0.003 0.000 0.220 171 G HA3 -0.237 3.725 3.960 0.003 0.000 0.220 171 G C -0.151 174.426 174.900 -0.538 0.000 0.990 171 G CA -0.581 44.385 45.100 -0.224 0.000 0.646 171 G HN 0.425 nan 8.290 nan 0.000 0.517 172 F N 0.018 119.930 119.950 -0.063 0.000 2.536 172 F HA 0.634 5.163 4.527 0.003 0.000 0.322 172 F C 0.890 176.634 175.800 -0.094 0.000 1.144 172 F CA -0.063 57.869 58.000 -0.113 0.000 0.924 172 F CB 2.137 41.010 39.000 -0.212 0.000 1.181 172 F HN 0.999 nan 8.300 nan 0.000 0.438 173 A N 2.392 125.247 122.820 0.059 0.000 2.799 173 A HA -0.239 4.083 4.320 0.003 0.000 0.287 173 A C -0.130 177.494 177.584 0.066 0.000 1.484 173 A CA 1.120 53.188 52.037 0.051 0.000 0.813 173 A CB -2.086 16.930 19.000 0.026 0.000 1.009 173 A HN 0.675 nan 8.150 nan 0.000 0.545 174 K N -0.441 119.990 120.400 0.052 0.000 2.469 174 K HA 0.570 4.892 4.320 0.003 0.000 0.254 174 K C 0.255 176.879 176.600 0.041 0.000 0.939 174 K CA -0.104 56.221 56.287 0.064 0.000 0.812 174 K CB 1.933 34.483 32.500 0.082 0.000 1.301 174 K HN 0.516 nan 8.250 nan 0.000 0.433 175 T N -1.281 113.302 114.554 0.047 0.000 2.874 175 T HA 0.243 4.595 4.350 0.003 0.000 0.281 175 T C 1.133 175.866 174.700 0.056 0.000 0.994 175 T CA -0.630 61.495 62.100 0.042 0.000 1.015 175 T CB 1.139 70.031 68.868 0.040 0.000 1.028 175 T HN 0.540 nan 8.240 nan 0.000 0.523 176 R N 0.635 121.169 120.500 0.057 0.000 2.127 176 R HA -0.143 4.199 4.340 0.003 0.000 0.238 176 R C 2.536 178.893 176.300 0.097 0.000 1.134 176 R CA 1.583 57.736 56.100 0.088 0.000 0.975 176 R CB -0.452 29.882 30.300 0.057 0.000 0.865 176 R HN 0.782 nan 8.270 nan 0.000 0.447 177 N N 1.206 119.945 118.700 0.066 0.000 2.142 177 N HA -0.195 4.547 4.740 0.003 0.000 0.186 177 N C 1.192 176.738 175.510 0.060 0.000 1.023 177 N CA 1.251 54.336 53.050 0.059 0.000 0.852 177 N CB 0.151 38.663 38.487 0.043 0.000 0.998 177 N HN 0.361 nan 8.380 nan 0.000 0.424 178 E N 0.285 120.518 120.200 0.054 0.000 2.152 178 E HA -0.102 4.250 4.350 0.003 0.000 0.192 178 E C 1.719 178.336 176.600 0.029 0.000 0.983 178 E CA 0.687 57.113 56.400 0.043 0.000 0.818 178 E CB 0.047 29.777 29.700 0.051 0.000 0.758 178 E HN 0.489 nan 8.360 nan 0.000 0.467 179 E N 0.723 120.947 120.200 0.041 0.000 2.072 179 E HA -0.139 4.213 4.350 0.003 0.000 0.191 179 E C 2.076 178.637 176.600 -0.066 0.000 0.985 179 E CA 0.836 57.216 56.400 -0.033 0.000 0.801 179 E CB -0.051 29.665 29.700 0.027 0.000 0.750 179 E HN 0.203 nan 8.360 nan 0.000 0.452 180 A N 1.180 124.075 122.820 0.124 0.000 1.969 180 A HA -0.214 4.108 4.320 0.003 0.000 0.218 180 A C 2.013 179.639 177.584 0.070 0.000 1.169 180 A CA 1.530 53.676 52.037 0.181 0.000 0.635 180 A CB -0.298 18.824 19.000 0.203 0.000 0.810 180 A HN 0.114 nan 8.150 nan 0.000 0.445 181 E N 0.115 120.340 120.200 0.041 0.000 2.031 181 E HA -0.126 4.226 4.350 0.003 0.000 0.193 181 E C 1.859 178.461 176.600 0.003 0.000 0.994 181 E CA 1.721 58.136 56.400 0.024 0.000 0.800 181 E CB -0.451 29.260 29.700 0.018 0.000 0.752 181 E HN 0.242 nan 8.360 nan 0.000 0.447 182 V N 0.600 120.497 119.914 -0.029 0.000 2.295 182 V HA -0.270 3.852 4.120 0.003 0.000 0.246 182 V C 2.388 178.454 176.094 -0.047 0.000 1.049 182 V CA 1.890 64.160 62.300 -0.051 0.000 1.024 182 V CB -0.510 31.266 31.823 -0.078 0.000 0.648 182 V HN 0.370 nan 8.190 nan 0.000 0.447 183 M N -0.116 119.425 119.600 -0.099 0.000 2.279 183 M HA -0.067 4.415 4.480 0.003 0.000 0.264 183 M C 2.148 178.524 176.300 0.127 0.000 1.062 183 M CA 1.863 57.133 55.300 -0.050 0.000 1.099 183 M CB -1.366 31.089 32.600 -0.241 0.000 1.394 183 M HN 0.423 nan 8.290 nan 0.000 0.426 184 A N -0.124 122.753 122.820 0.094 0.000 2.208 184 A HA 0.019 4.341 4.320 0.003 0.000 0.209 184 A C 1.478 179.120 177.584 0.096 0.000 1.161 184 A CA 0.500 52.616 52.037 0.131 0.000 0.782 184 A CB -0.143 18.911 19.000 0.090 0.000 0.816 184 A HN 0.508 nan 8.150 nan 0.000 0.477 185 R N -0.739 119.794 120.500 0.055 0.000 2.661 185 R HA 0.373 4.715 4.340 0.003 0.000 0.429 185 R C 0.269 176.571 176.300 0.004 0.000 1.044 185 R CA -0.168 55.945 56.100 0.022 0.000 1.065 185 R CB 0.023 30.329 30.300 0.009 0.000 1.377 185 R HN 0.305 nan 8.270 nan 0.000 0.600 186 L N 1.379 122.606 121.223 0.007 0.000 2.191 186 L HA -0.214 4.128 4.340 0.003 0.000 0.212 186 L C 2.075 178.929 176.870 -0.027 0.000 1.103 186 L CA 1.515 56.348 54.840 -0.011 0.000 0.769 186 L CB -0.302 41.750 42.059 -0.012 0.000 0.908 186 L HN 0.419 nan 8.230 nan 0.000 0.438 187 D N -0.035 120.340 120.400 -0.041 0.000 2.178 187 D HA -0.246 4.396 4.640 0.003 0.000 0.201 187 D C 1.537 177.820 176.300 -0.028 0.000 0.980 187 D CA 1.136 55.109 54.000 -0.044 0.000 0.842 187 D CB -0.195 40.574 40.800 -0.053 0.000 0.948 187 D HN 0.460 nan 8.370 nan 0.000 0.472 188 E N -0.213 119.975 120.200 -0.019 0.000 2.204 188 E HA -0.089 4.263 4.350 0.003 0.000 0.194 188 E C 2.050 178.647 176.600 -0.007 0.000 0.989 188 E CA 0.231 56.623 56.400 -0.014 0.000 0.824 188 E CB 0.022 29.715 29.700 -0.012 0.000 0.756 188 E HN 0.167 nan 8.360 nan 0.000 0.477 189 L N 0.082 121.303 121.223 -0.004 0.000 2.131 189 L HA -0.071 4.271 4.340 0.003 0.000 0.206 189 L C 2.080 178.962 176.870 0.020 0.000 1.087 189 L CA 1.041 55.889 54.840 0.012 0.000 0.767 189 L CB 0.003 42.069 42.059 0.011 0.000 0.917 189 L HN -0.065 nan 8.230 nan 0.000 0.441 190 V N -0.020 119.894 119.914 0.000 0.000 2.515 190 V HA -0.216 3.907 4.120 0.003 0.000 0.250 190 V C 2.643 178.721 176.094 -0.026 0.000 1.058 190 V CA 1.374 63.667 62.300 -0.012 0.000 1.064 190 V CB -1.022 30.785 31.823 -0.027 0.000 0.675 190 V HN 0.553 nan 8.190 nan 0.000 0.461 191 A N 0.568 123.373 122.820 -0.024 0.000 2.121 191 A HA -0.166 4.156 4.320 0.003 0.000 0.218 191 A C 2.388 179.951 177.584 -0.035 0.000 1.154 191 A CA 1.855 53.872 52.037 -0.033 0.000 0.679 191 A CB -0.754 18.230 19.000 -0.027 0.000 0.795 191 A HN 0.651 nan 8.150 nan 0.000 0.458 192 T N -3.253 111.296 114.554 -0.008 0.000 2.962 192 T HA -0.034 4.318 4.350 0.003 0.000 0.270 192 T C 0.701 175.340 174.700 -0.102 0.000 1.088 192 T CA 1.127 63.232 62.100 0.009 0.000 1.127 192 T CB -0.391 68.560 68.868 0.138 0.000 0.883 192 T HN 0.656 nan 8.240 nan 0.000 0.493 193 E N -1.103 119.026 120.200 -0.118 0.000 3.898 193 E HA -0.155 4.197 4.350 0.003 0.000 0.328 193 E C -1.078 175.330 176.600 -0.320 0.000 0.770 193 E CA 0.324 56.595 56.400 -0.216 0.000 1.267 193 E CB -1.938 27.613 29.700 -0.249 0.000 1.646 193 E HN 0.663 nan 8.360 nan 0.000 0.420 194 Y N 0.968 121.197 120.300 -0.117 0.000 2.334 194 Y HA 0.323 4.875 4.550 0.003 0.000 0.328 194 Y C -1.746 174.016 175.900 -0.229 0.000 1.130 194 Y CA -2.244 55.756 58.100 -0.168 0.000 1.163 194 Y CB 0.512 38.904 38.460 -0.113 0.000 1.207 194 Y HN -0.146 nan 8.280 nan 0.000 0.471 195 P HA 0.008 nan 4.420 nan 0.000 0.266 195 P C -0.892 176.303 177.300 -0.175 0.000 1.195 195 P CA 0.212 63.009 63.100 -0.505 0.000 0.768 195 P CB 1.009 31.884 31.700 -1.374 0.000 0.838 196 V N 4.408 124.347 119.914 0.041 0.000 2.495 196 V HA 0.290 4.412 4.120 0.003 0.000 0.298 196 V C 0.282 176.605 176.094 0.382 0.000 1.031 196 V CA -0.749 61.687 62.300 0.227 0.000 0.871 196 V CB 1.492 33.380 31.823 0.110 0.000 0.988 196 V HN 0.420 nan 8.190 nan 0.000 0.432 197 L N 5.997 127.445 121.223 0.375 0.000 2.296 197 L HA 0.685 5.027 4.340 0.003 0.000 0.286 197 L C -0.857 176.074 176.870 0.101 0.000 1.023 197 L CA -0.223 54.740 54.840 0.205 0.000 0.812 197 L CB 1.374 43.467 42.059 0.057 0.000 1.223 197 L HN 0.624 nan 8.230 nan 0.000 0.421 198 L N 5.763 127.029 121.223 0.071 0.000 2.282 198 L HA 0.828 5.170 4.340 0.003 0.000 0.288 198 L C -0.434 176.452 176.870 0.027 0.000 1.033 198 L CA -0.132 54.738 54.840 0.049 0.000 0.807 198 L CB 1.401 43.495 42.059 0.059 0.000 1.209 198 L HN 0.764 nan 8.230 nan 0.000 0.423 199 A N 2.664 125.498 122.820 0.023 0.000 2.763 199 A HA 0.517 4.839 4.320 0.003 0.000 0.325 199 A C 0.397 178.008 177.584 0.045 0.000 1.209 199 A CA 0.249 52.297 52.037 0.018 0.000 0.764 199 A CB 0.142 19.142 19.000 0.000 0.000 1.120 199 A HN 0.831 nan 8.150 nan 0.000 0.463 200 T N -2.128 112.459 114.554 0.056 0.000 3.040 200 T HA 0.192 4.544 4.350 0.003 0.000 0.266 200 T C 0.872 175.638 174.700 0.110 0.000 1.005 200 T CA 0.585 62.735 62.100 0.084 0.000 0.906 200 T CB -0.148 68.782 68.868 0.103 0.000 1.082 200 T HN 0.646 nan 8.240 nan 0.000 0.531 201 S N 2.111 117.874 115.700 0.105 0.000 2.885 201 S HA 0.047 4.519 4.470 0.003 0.000 0.334 201 S C 0.921 175.638 174.600 0.195 0.000 1.224 201 S CA 0.173 58.469 58.200 0.160 0.000 1.080 201 S CB -0.593 62.715 63.200 0.182 0.000 0.801 201 S HN 0.640 nan 8.310 nan 0.000 0.510 202 R N 1.084 121.651 120.500 0.112 0.000 4.000 202 R HA -0.194 4.148 4.340 0.003 0.000 0.348 202 R C 0.232 176.545 176.300 0.023 0.000 1.204 202 R CA 1.535 57.654 56.100 0.032 0.000 0.987 202 R CB -1.704 28.564 30.300 -0.053 0.000 1.446 202 R HN 0.609 nan 8.270 nan 0.000 0.555 203 K N 0.441 120.875 120.400 0.057 0.000 2.273 203 K HA 0.153 4.476 4.320 0.003 0.000 0.240 203 K C 1.345 177.958 176.600 0.022 0.000 1.056 203 K CA -0.577 55.732 56.287 0.035 0.000 0.910 203 K CB 0.217 32.749 32.500 0.053 0.000 1.196 203 K HN 0.047 nan 8.250 nan 0.000 0.509 204 R N 0.270 120.776 120.500 0.010 0.000 2.096 204 R HA -0.161 4.181 4.340 0.003 0.000 0.235 204 R C 2.090 178.400 176.300 0.017 0.000 1.127 204 R CA 1.430 57.528 56.100 -0.003 0.000 0.968 204 R CB -0.212 30.083 30.300 -0.010 0.000 0.861 204 R HN 0.585 nan 8.270 nan 0.000 0.440 205 F N 1.359 121.280 119.950 -0.049 0.000 2.171 205 F HA -0.213 4.316 4.527 0.003 0.000 0.300 205 F C 2.404 178.174 175.800 -0.050 0.000 1.090 205 F CA 2.139 60.115 58.000 -0.041 0.000 1.293 205 F CB -0.424 38.562 39.000 -0.025 0.000 1.013 205 F HN 0.123 nan 8.300 nan 0.000 0.486 206 T N -2.264 112.295 114.554 0.009 0.000 2.951 206 T HA -0.173 4.179 4.350 0.003 0.000 0.268 206 T C 2.047 176.643 174.700 -0.172 0.000 1.073 206 T CA 1.269 63.324 62.100 -0.076 0.000 1.134 206 T CB -0.508 68.368 68.868 0.014 0.000 0.884 206 T HN 0.372 nan 8.240 nan 0.000 0.479 207 K N 0.879 121.189 120.400 -0.151 0.000 2.148 207 K HA -0.095 4.227 4.320 0.003 0.000 0.204 207 K C 2.202 178.670 176.600 -0.220 0.000 1.050 207 K CA 1.113 57.295 56.287 -0.175 0.000 0.942 207 K CB 0.014 32.445 32.500 -0.116 0.000 0.724 207 K HN 0.307 nan 8.250 nan 0.000 0.446 208 E N 0.619 120.664 120.200 -0.258 0.000 2.072 208 E HA -0.155 4.197 4.350 0.003 0.000 0.190 208 E C 2.048 178.466 176.600 -0.303 0.000 0.982 208 E CA 1.116 57.353 56.400 -0.272 0.000 0.803 208 E CB -0.185 29.315 29.700 -0.333 0.000 0.755 208 E HN 0.434 nan 8.360 nan 0.000 0.453 209 M N 0.088 119.455 119.600 -0.388 0.000 2.108 209 M HA -0.166 4.316 4.480 0.003 0.000 0.261 209 M C 2.304 178.463 176.300 -0.235 0.000 1.066 209 M CA 1.343 56.457 55.300 -0.311 0.000 1.107 209 M CB -0.257 32.169 32.600 -0.291 0.000 1.356 209 M HN 0.060 nan 8.290 nan 0.000 0.406 210 M N -0.662 118.766 119.600 -0.287 0.000 2.213 210 M HA -0.030 4.452 4.480 0.003 0.000 0.263 210 M C 1.776 177.857 176.300 -0.366 0.000 1.062 210 M CA 1.612 56.661 55.300 -0.419 0.000 1.105 210 M CB -1.518 30.694 32.600 -0.646 0.000 1.385 210 M HN 0.597 nan 8.290 nan 0.000 0.417 211 G N 0.396 109.056 108.800 -0.233 0.000 2.162 211 G HA2 -0.292 3.670 3.960 0.003 0.000 0.260 211 G HA3 -0.292 3.670 3.960 0.003 0.000 0.260 211 G C -0.034 174.907 174.900 0.068 0.000 0.976 211 G CA 0.933 45.997 45.100 -0.060 0.000 0.655 211 G HN 0.610 nan 8.290 nan 0.000 0.533 212 Y N -2.493 117.776 120.300 -0.053 0.000 2.764 212 Y HA 0.729 5.280 4.550 0.003 0.000 0.331 212 Y C -0.822 175.055 175.900 -0.039 0.000 1.280 212 Y CA -1.522 56.553 58.100 -0.041 0.000 1.065 212 Y CB 0.329 38.769 38.460 -0.034 0.000 1.319 212 Y HN 0.031 nan 8.280 nan 0.000 0.453 213 D N 1.026 121.534 120.400 0.179 0.000 2.225 213 D HA 0.580 5.222 4.640 0.003 0.000 0.248 213 D C -0.713 175.650 176.300 0.105 0.000 1.096 213 D CA 0.285 54.327 54.000 0.069 0.000 0.863 213 D CB 1.334 42.169 40.800 0.058 0.000 1.156 213 D HN 0.857 nan 8.370 nan 0.000 0.450 214 T N -0.784 113.772 114.554 0.002 0.000 2.865 214 T HA 0.603 4.955 4.350 0.003 0.000 0.294 214 T C 0.229 174.921 174.700 -0.013 0.000 1.119 214 T CA -0.970 61.138 62.100 0.012 0.000 1.007 214 T CB 1.011 69.853 68.868 -0.044 0.000 1.225 214 T HN 0.341 nan 8.240 nan 0.000 0.515 215 T N -0.960 113.590 114.554 -0.006 0.000 2.813 215 T HA 0.329 4.681 4.350 0.003 0.000 0.297 215 T C -1.711 172.963 174.700 -0.042 0.000 1.036 215 T CA -1.113 60.975 62.100 -0.020 0.000 1.044 215 T CB -0.047 68.813 68.868 -0.014 0.000 0.993 215 T HN 0.330 nan 8.240 nan 0.000 0.535 216 P HA -0.102 nan 4.420 nan 0.000 0.215 216 P C 1.771 179.018 177.300 -0.088 0.000 1.157 216 P CA 0.672 63.717 63.100 -0.092 0.000 0.874 216 P CB -0.252 31.368 31.700 -0.133 0.000 0.790 217 V N 0.455 120.326 119.914 -0.071 0.000 2.469 217 V HA -0.245 3.877 4.120 0.003 0.000 0.251 217 V C 1.904 177.979 176.094 -0.031 0.000 1.064 217 V CA 1.793 64.064 62.300 -0.049 0.000 1.066 217 V CB -1.399 30.405 31.823 -0.032 0.000 0.667 217 V HN 0.280 nan 8.190 nan 0.000 0.461 218 E N -0.153 120.029 120.200 -0.030 0.000 2.516 218 E HA -0.076 4.276 4.350 0.003 0.000 0.199 218 E C 1.911 178.483 176.600 -0.046 0.000 1.069 218 E CA 0.164 56.550 56.400 -0.023 0.000 0.876 218 E CB -0.107 29.590 29.700 -0.005 0.000 0.843 218 E HN 0.563 nan 8.360 nan 0.000 0.530 219 R N 0.594 121.061 120.500 -0.054 0.000 2.317 219 R HA 0.008 4.350 4.340 0.003 0.000 0.208 219 R C 0.984 177.269 176.300 -0.025 0.000 0.914 219 R CA -0.003 56.060 56.100 -0.061 0.000 1.060 219 R CB 0.322 30.586 30.300 -0.061 0.000 1.015 219 R HN 0.068 nan 8.270 nan 0.000 0.498 220 D N 1.331 121.724 120.400 -0.011 0.000 2.123 220 D HA -0.168 4.474 4.640 0.003 0.000 0.196 220 D C 1.334 177.643 176.300 0.014 0.000 0.992 220 D CA 1.413 55.420 54.000 0.012 0.000 0.833 220 D CB 0.224 41.032 40.800 0.015 0.000 0.954 220 D HN 0.207 nan 8.370 nan 0.000 0.455 221 E N 0.126 120.327 120.200 0.002 0.000 2.072 221 E HA -0.116 4.236 4.350 0.003 0.000 0.191 221 E C 2.361 178.963 176.600 0.004 0.000 0.985 221 E CA 0.748 57.151 56.400 0.006 0.000 0.801 221 E CB -0.190 29.511 29.700 0.002 0.000 0.750 221 E HN 0.293 nan 8.360 nan 0.000 0.452 222 V N -1.586 118.319 119.914 -0.015 0.000 2.548 222 V HA -0.157 3.965 4.120 0.003 0.000 0.249 222 V C 1.982 178.088 176.094 0.020 0.000 1.055 222 V CA 1.791 64.080 62.300 -0.018 0.000 1.065 222 V CB -1.025 30.757 31.823 -0.068 0.000 0.681 222 V HN 0.120 nan 8.190 nan 0.000 0.462 223 T N 1.485 116.058 114.554 0.031 0.000 2.674 223 T HA -0.095 4.258 4.350 0.003 0.000 0.265 223 T C 2.192 176.931 174.700 0.065 0.000 1.039 223 T CA 2.165 64.303 62.100 0.063 0.000 1.150 223 T CB -0.610 68.299 68.868 0.068 0.000 0.864 223 T HN 0.715 nan 8.240 nan 0.000 0.427 224 A N 1.320 124.171 122.820 0.051 0.000 1.978 224 A HA 0.097 4.419 4.320 0.003 0.000 0.220 224 A C 2.587 180.210 177.584 0.065 0.000 1.170 224 A CA 1.873 53.942 52.037 0.054 0.000 0.636 224 A CB -0.980 18.044 19.000 0.041 0.000 0.810 224 A HN 0.521 nan 8.150 nan 0.000 0.448 225 A N -0.250 122.604 122.820 0.057 0.000 1.898 225 A HA -0.090 4.232 4.320 0.003 0.000 0.216 225 A C 2.452 180.103 177.584 0.111 0.000 1.181 225 A CA 2.418 54.494 52.037 0.066 0.000 0.620 225 A CB -1.387 17.629 19.000 0.027 0.000 0.819 225 A HN 0.823 nan 8.150 nan 0.000 0.442 226 T N -3.043 111.578 114.554 0.112 0.000 2.833 226 T HA -0.135 4.217 4.350 0.003 0.000 0.269 226 T C 1.775 176.585 174.700 0.183 0.000 1.054 226 T CA 2.182 64.383 62.100 0.169 0.000 1.135 226 T CB -0.927 68.038 68.868 0.162 0.000 0.869 226 T HN 0.328 nan 8.240 nan 0.000 0.466 227 T N 2.160 116.791 114.554 0.128 0.000 2.668 227 T HA 0.137 4.489 4.350 0.003 0.000 0.262 227 T C 2.518 177.285 174.700 0.113 0.000 1.045 227 T CA 1.342 63.505 62.100 0.105 0.000 1.152 227 T CB -1.007 67.906 68.868 0.076 0.000 0.864 227 T HN 0.601 nan 8.240 nan 0.000 0.419 228 A N 0.876 123.766 122.820 0.117 0.000 1.873 228 A HA -0.188 4.134 4.320 0.003 0.000 0.218 228 A C 2.130 179.798 177.584 0.139 0.000 1.193 228 A CA 2.129 54.234 52.037 0.113 0.000 0.629 228 A CB -1.290 17.776 19.000 0.109 0.000 0.826 228 A HN 0.602 nan 8.150 nan 0.000 0.447 229 Y N 0.695 121.020 120.300 0.042 0.000 2.128 229 Y HA -0.107 4.445 4.550 0.003 0.000 0.284 229 Y C 2.509 178.430 175.900 0.036 0.000 1.154 229 Y CA 1.776 59.900 58.100 0.040 0.000 1.149 229 Y CB -0.842 37.647 38.460 0.049 0.000 0.976 229 Y HN 0.221 nan 8.280 nan 0.000 0.505 230 G N 0.221 109.080 108.800 0.098 0.000 2.432 230 G HA2 -0.233 3.729 3.960 0.003 0.000 0.219 230 G HA3 -0.233 3.729 3.960 0.003 0.000 0.219 230 G C 1.713 176.590 174.900 -0.037 0.000 1.135 230 G CA 1.217 46.314 45.100 -0.005 0.000 0.767 230 G HN 0.517 nan 8.290 nan 0.000 0.550 231 I N 0.549 121.122 120.570 0.005 0.000 2.315 231 I HA -0.137 4.035 4.170 0.003 0.000 0.248 231 I C 2.768 178.864 176.117 -0.035 0.000 1.117 231 I CA 0.660 61.963 61.300 0.005 0.000 1.404 231 I CB -0.149 37.871 38.000 0.035 0.000 1.071 231 I HN 0.107 nan 8.210 nan 0.000 0.419 232 M N 0.309 119.870 119.600 -0.065 0.000 2.159 232 M HA -0.164 4.318 4.480 0.003 0.000 0.263 232 M C 2.035 178.246 176.300 -0.148 0.000 1.063 232 M CA 1.583 56.827 55.300 -0.095 0.000 1.110 232 M CB -0.990 31.550 32.600 -0.101 0.000 1.374 232 M HN 0.102 nan 8.290 nan 0.000 0.411 233 K N -0.529 119.737 120.400 -0.224 0.000 2.365 233 K HA 0.108 4.430 4.320 0.003 0.000 0.199 233 K C 1.340 177.873 176.600 -0.112 0.000 1.045 233 K CA 0.992 57.152 56.287 -0.211 0.000 0.962 233 K CB -0.195 32.127 32.500 -0.297 0.000 0.759 233 K HN 0.575 nan 8.250 nan 0.000 0.469 234 G N 1.209 109.964 108.800 -0.076 0.000 2.159 234 G HA2 -0.226 3.736 3.960 0.003 0.000 0.170 234 G HA3 -0.226 3.736 3.960 0.003 0.000 0.170 234 G C 0.187 175.079 174.900 -0.014 0.000 1.007 234 G CA 0.106 45.180 45.100 -0.043 0.000 0.672 234 G HN 0.197 nan 8.290 nan 0.000 0.507 235 V N -1.404 118.514 119.914 0.006 0.000 2.924 235 V HA 0.653 4.775 4.120 0.003 0.000 0.305 235 V C 1.387 177.533 176.094 0.086 0.000 1.073 235 V CA -0.187 62.147 62.300 0.057 0.000 1.098 235 V CB 1.248 33.116 31.823 0.075 0.000 1.000 235 V HN 0.146 nan 8.190 nan 0.000 0.484 236 R N 2.464 123.058 120.500 0.156 0.000 2.290 236 R HA 0.571 4.913 4.340 0.003 0.000 0.197 236 R C 0.395 176.882 176.300 0.310 0.000 0.913 236 R CA 0.924 57.146 56.100 0.203 0.000 1.040 236 R CB 0.445 30.829 30.300 0.139 0.000 0.992 236 R HN 1.031 nan 8.270 nan 0.000 0.500 237 A N 0.263 123.262 122.820 0.299 0.000 2.612 237 A HA 0.579 4.901 4.320 0.003 0.000 0.293 237 A C -1.186 176.442 177.584 0.074 0.000 1.075 237 A CA -0.650 51.479 52.037 0.154 0.000 0.680 237 A CB 1.674 20.688 19.000 0.023 0.000 1.279 237 A HN -0.055 nan 8.150 nan 0.000 0.411 238 V N -1.356 118.567 119.914 0.016 0.000 2.686 238 V HA 0.793 4.915 4.120 0.003 0.000 0.306 238 V C -0.405 175.666 176.094 -0.039 0.000 1.065 238 V CA -0.794 61.510 62.300 0.006 0.000 0.894 238 V CB 1.550 33.392 31.823 0.031 0.000 1.004 238 V HN 1.057 nan 8.190 nan 0.000 0.424 239 R N 3.403 123.870 120.500 -0.055 0.000 2.196 239 R HA 0.760 5.102 4.340 0.003 0.000 0.340 239 R C -0.705 175.541 176.300 -0.089 0.000 1.043 239 R CA -0.216 55.828 56.100 -0.094 0.000 0.883 239 R CB 1.311 31.546 30.300 -0.109 0.000 1.078 239 R HN 1.065 nan 8.270 nan 0.000 0.462 240 V N 0.883 120.735 119.914 -0.103 0.000 3.102 240 V HA 0.410 4.532 4.120 0.003 0.000 0.312 240 V C -0.054 175.961 176.094 -0.132 0.000 1.135 240 V CA -0.779 61.472 62.300 -0.081 0.000 1.022 240 V CB 1.999 33.820 31.823 -0.004 0.000 1.056 240 V HN 0.838 nan 8.190 nan 0.000 0.436 241 H N 0.320 119.393 119.070 0.004 0.000 2.388 241 H HA 0.237 4.795 4.556 0.003 0.000 0.304 241 H C 1.110 176.440 175.328 0.002 0.000 1.049 241 H CA 1.314 57.364 56.048 0.003 0.000 1.371 241 H CB 0.311 30.076 29.762 0.005 0.000 1.436 241 H HN 0.687 nan 8.280 nan 0.000 0.544 242 N N 1.348 120.129 118.700 0.135 0.000 2.602 242 N HA -0.003 4.739 4.740 0.003 0.000 0.238 242 N C 0.793 176.329 175.510 0.043 0.000 1.084 242 N CA 0.058 53.151 53.050 0.072 0.000 0.952 242 N CB 0.672 39.193 38.487 0.057 0.000 1.244 242 N HN 0.044 nan 8.380 nan 0.000 0.512 243 V N 3.017 122.948 119.914 0.029 0.000 2.261 243 V HA -0.207 3.915 4.120 0.003 0.000 0.246 243 V C 2.293 178.395 176.094 0.013 0.000 1.047 243 V CA 1.830 64.138 62.300 0.013 0.000 1.015 243 V CB -0.507 31.318 31.823 0.004 0.000 0.642 243 V HN 0.681 nan 8.190 nan 0.000 0.446 244 E N -0.088 120.119 120.200 0.012 0.000 2.038 244 E HA -0.289 4.063 4.350 0.003 0.000 0.195 244 E C 2.220 178.827 176.600 0.012 0.000 1.000 244 E CA 1.866 58.271 56.400 0.008 0.000 0.803 244 E CB -0.223 29.480 29.700 0.005 0.000 0.750 244 E HN 0.392 nan 8.360 nan 0.000 0.448 245 L N 1.833 123.065 121.223 0.016 0.000 2.012 245 L HA -0.205 4.137 4.340 0.003 0.000 0.210 245 L C 1.767 178.651 176.870 0.022 0.000 1.073 245 L CA 1.914 56.764 54.840 0.018 0.000 0.748 245 L CB -0.713 41.359 42.059 0.021 0.000 0.891 245 L HN 0.176 nan 8.230 nan 0.000 0.431 246 N N -0.437 118.279 118.700 0.026 0.000 2.270 246 N HA -0.056 4.686 4.740 0.003 0.000 0.181 246 N C 1.733 177.259 175.510 0.027 0.000 1.016 246 N CA 1.214 54.282 53.050 0.030 0.000 0.870 246 N CB -0.076 38.431 38.487 0.032 0.000 0.979 246 N HN 0.525 nan 8.380 nan 0.000 0.431 247 A N 1.627 124.459 122.820 0.020 0.000 1.872 247 A HA -0.084 4.238 4.320 0.003 0.000 0.214 247 A C 2.196 179.792 177.584 0.019 0.000 1.187 247 A CA 1.178 53.226 52.037 0.019 0.000 0.614 247 A CB -0.301 18.706 19.000 0.012 0.000 0.826 247 A HN 0.140 nan 8.150 nan 0.000 0.442 248 K N -0.661 119.747 120.400 0.013 0.000 2.097 248 K HA -0.037 4.285 4.320 0.003 0.000 0.206 248 K C 1.933 178.540 176.600 0.011 0.000 1.049 248 K CA 1.000 57.292 56.287 0.007 0.000 0.933 248 K CB -0.194 32.307 32.500 0.000 0.000 0.717 248 K HN 0.352 nan 8.250 nan 0.000 0.442 249 L N 0.736 121.971 121.223 0.020 0.000 2.027 249 L HA -0.090 4.253 4.340 0.003 0.000 0.206 249 L C 2.263 179.157 176.870 0.040 0.000 1.074 249 L CA 1.842 56.699 54.840 0.028 0.000 0.745 249 L CB -1.190 40.889 42.059 0.034 0.000 0.898 249 L HN 0.153 nan 8.230 nan 0.000 0.433 250 A N -0.104 122.741 122.820 0.043 0.000 1.917 250 A HA -0.300 4.022 4.320 0.003 0.000 0.219 250 A C 2.418 180.039 177.584 0.060 0.000 1.182 250 A CA 2.182 54.251 52.037 0.052 0.000 0.633 250 A CB -0.597 18.432 19.000 0.049 0.000 0.819 250 A HN 0.463 nan 8.150 nan 0.000 0.448 251 K N -0.834 119.597 120.400 0.051 0.000 2.032 251 K HA -0.147 4.175 4.320 0.003 0.000 0.209 251 K C 2.084 178.732 176.600 0.081 0.000 1.048 251 K CA 1.540 57.863 56.287 0.061 0.000 0.927 251 K CB -0.568 31.952 32.500 0.033 0.000 0.712 251 K HN 0.415 nan 8.250 nan 0.000 0.441 252 G N 1.638 110.465 108.800 0.044 0.000 2.421 252 G HA2 -0.206 3.756 3.960 0.003 0.000 0.216 252 G HA3 -0.206 3.756 3.960 0.003 0.000 0.216 252 G C 1.486 176.464 174.900 0.131 0.000 1.171 252 G CA 0.695 45.817 45.100 0.037 0.000 0.775 252 G HN 0.197 nan 8.290 nan 0.000 0.543 253 I N 1.614 122.246 120.570 0.104 0.000 2.226 253 I HA -0.109 4.063 4.170 0.003 0.000 0.245 253 I C 2.214 178.402 176.117 0.117 0.000 1.100 253 I CA 1.298 62.661 61.300 0.106 0.000 1.374 253 I CB -0.864 37.182 38.000 0.076 0.000 1.057 253 I HN 0.110 nan 8.210 nan 0.000 0.413 254 D N 0.568 121.037 120.400 0.115 0.000 2.123 254 D HA -0.228 4.415 4.640 0.003 0.000 0.196 254 D C 2.018 178.391 176.300 0.121 0.000 0.992 254 D CA 1.143 55.202 54.000 0.099 0.000 0.833 254 D CB -0.429 40.427 40.800 0.094 0.000 0.954 254 D HN 0.300 nan 8.370 nan 0.000 0.455 255 F N 1.305 121.266 119.950 0.018 0.000 2.084 255 F HA -0.091 4.438 4.527 0.002 0.000 0.296 255 F C 2.156 177.968 175.800 0.020 0.000 1.111 255 F CA 1.080 59.091 58.000 0.018 0.000 1.224 255 F CB -0.425 38.586 39.000 0.017 0.000 0.991 255 F HN -0.136 nan 8.300 nan 0.000 0.471 256 L N 0.225 121.657 121.223 0.348 0.000 2.079 256 L HA -0.246 4.096 4.340 0.003 0.000 0.210 256 L C 2.444 179.340 176.870 0.043 0.000 1.081 256 L CA 1.643 56.604 54.840 0.202 0.000 0.752 256 L CB -0.693 41.486 42.059 0.200 0.000 0.896 256 L HN 0.144 nan 8.230 nan 0.000 0.433 257 K N -0.724 119.696 120.400 0.033 0.000 2.103 257 K HA -0.159 4.163 4.320 0.003 0.000 0.204 257 K C 2.126 178.702 176.600 -0.040 0.000 1.052 257 K CA 0.792 57.077 56.287 -0.003 0.000 0.945 257 K CB 0.016 32.518 32.500 0.004 0.000 0.722 257 K HN 0.044 nan 8.250 nan 0.000 0.443 258 E N 1.490 121.644 120.200 -0.076 0.000 2.047 258 E HA -0.178 4.174 4.350 0.003 0.000 0.191 258 E C 1.628 178.139 176.600 -0.148 0.000 0.987 258 E CA 1.229 57.565 56.400 -0.106 0.000 0.799 258 E CB -0.429 29.195 29.700 -0.126 0.000 0.752 258 E HN 0.152 nan 8.360 nan 0.000 0.449 259 N N 0.888 119.429 118.700 -0.266 0.000 2.061 259 N HA -0.234 4.508 4.740 0.003 0.000 0.193 259 N C 1.793 177.257 175.510 -0.076 0.000 1.030 259 N CA 2.020 54.918 53.050 -0.253 0.000 0.856 259 N CB -0.206 38.056 38.487 -0.376 0.000 1.023 259 N HN 0.293 nan 8.380 nan 0.000 0.424 260 E N -0.611 119.580 120.200 -0.016 0.000 2.077 260 E HA -0.192 4.160 4.350 0.003 0.000 0.193 260 E C 1.326 178.022 176.600 0.159 0.000 0.989 260 E CA 1.107 57.565 56.400 0.097 0.000 0.800 260 E CB -0.073 29.654 29.700 0.045 0.000 0.746 260 E HN 0.449 nan 8.360 nan 0.000 0.452 261 N N 0.529 119.254 118.700 0.040 0.000 2.135 261 N HA -0.106 4.636 4.740 0.003 0.000 0.186 261 N C 1.788 177.327 175.510 0.047 0.000 1.027 261 N CA 1.221 54.294 53.050 0.038 0.000 0.849 261 N CB -0.488 37.992 38.487 -0.012 0.000 1.002 261 N HN 0.229 nan 8.380 nan 0.000 0.425 262 A N 1.718 124.536 122.820 -0.003 0.000 1.892 262 A HA -0.152 4.170 4.320 0.003 0.000 0.218 262 A C 2.182 179.757 177.584 -0.016 0.000 1.188 262 A CA 1.495 53.517 52.037 -0.024 0.000 0.631 262 A CB -0.557 18.403 19.000 -0.066 0.000 0.822 262 A HN 0.254 nan 8.150 nan 0.000 0.447 263 R N -1.429 119.064 120.500 -0.011 0.000 2.316 263 R HA 0.065 4.407 4.340 0.003 0.000 0.202 263 R C 0.067 176.254 176.300 -0.189 0.000 1.029 263 R CA 0.436 56.485 56.100 -0.086 0.000 1.018 263 R CB -0.137 30.096 30.300 -0.113 0.000 0.888 263 R HN 0.710 nan 8.270 nan 0.000 0.471 264 H N 0.000 119.052 119.070 -0.030 0.000 2.539 264 H HA 0.000 4.558 4.556 0.003 0.000 0.296 264 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 264 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496