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 2iai_1_A DATA FIRST_RESID -8 DATA SEQUENCE GRENLYFQGX TTAKXXXXTP ETLLSVAVQV FIERGYDGTS XEHLSKAAGI DATA SEQUENCE SKSSIYHHVT GKEELLRRAV SRALDELFGI LDEEHARVGT AAERLEYVVR DATA SEQUENCE RXVEVLXAEL PYVTLLLRVR GNTGTERWAL ERRREFDHRV AALLKDAAAE DATA SEQUENCE GDVRADVEVR LATRLVFGXI NSIVEWYRPE XXXXXXXXXX XSGVSGAGER DATA SEQUENCE EVVDAVARLV FGGLRK 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 -8 G HA2 0.000 nan 3.960 nan 0.000 0.244 -8 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -8 G C 0.000 174.900 174.900 -0.001 0.000 0.946 -8 G CA 0.000 45.101 45.100 0.001 0.000 0.502 -7 R N 0.584 121.081 120.500 -0.005 0.000 2.389 -7 R HA 0.359 4.700 4.340 0.002 0.000 0.295 -7 R C -0.408 175.885 176.300 -0.012 0.000 1.075 -7 R CA -0.016 56.078 56.100 -0.010 0.000 1.005 -7 R CB 0.910 31.200 30.300 -0.017 0.000 0.987 -7 R HN 0.494 nan 8.270 nan 0.000 0.452 -6 E N 1.888 122.083 120.200 -0.009 0.000 2.179 -6 E HA 0.080 4.431 4.350 0.002 0.000 0.275 -6 E C -0.589 175.986 176.600 -0.042 0.000 0.945 -6 E CA -0.909 55.489 56.400 -0.005 0.000 0.792 -6 E CB 1.353 31.067 29.700 0.024 0.000 1.125 -6 E HN 0.316 nan 8.360 nan 0.000 0.397 -5 N N 2.856 121.492 118.700 -0.107 0.000 2.483 -5 N HA -0.017 4.725 4.740 0.002 0.000 0.264 -5 N C 0.264 175.638 175.510 -0.227 0.000 1.197 -5 N CA 0.313 53.184 53.050 -0.299 0.000 0.927 -5 N CB 0.696 38.810 38.487 -0.621 0.000 1.065 -5 N HN 0.526 nan 8.380 nan 0.000 0.461 -4 L N 3.805 124.940 121.223 -0.146 0.000 2.591 -4 L HA 0.106 4.448 4.340 0.002 0.000 0.228 -4 L C -0.123 176.848 176.870 0.169 0.000 1.133 -4 L CA -0.108 54.759 54.840 0.045 0.000 0.880 -4 L CB -0.424 41.679 42.059 0.074 0.000 1.033 -4 L HN 0.596 nan 8.230 nan 0.000 0.450 -3 Y N -1.001 119.348 120.300 0.082 0.000 3.037 -3 Y HA -0.283 4.268 4.550 0.002 0.000 0.204 -3 Y C -0.202 175.802 175.900 0.175 0.000 1.275 -3 Y CA 0.305 58.456 58.100 0.086 0.000 1.066 -3 Y CB -2.094 36.404 38.460 0.064 0.000 1.305 -3 Y HN 0.144 nan 8.280 nan 0.000 0.499 -2 F N 1.065 121.031 119.950 0.027 0.000 3.152 -2 F HA 0.413 4.941 4.527 0.002 0.000 0.367 -2 F C -0.126 175.671 175.800 -0.005 0.000 1.272 -2 F CA -1.204 56.812 58.000 0.027 0.000 1.172 -2 F CB 0.889 39.906 39.000 0.028 0.000 1.552 -2 F HN 0.107 nan 8.300 nan 0.000 0.616 -1 Q N 3.001 122.441 119.800 -0.599 0.000 2.453 -1 Q HA -0.168 4.174 4.340 0.002 0.000 0.294 -1 Q C 0.583 176.458 176.000 -0.207 0.000 1.295 -1 Q CA 1.546 57.062 55.803 -0.477 0.000 0.853 -1 Q CB -1.710 26.621 28.738 -0.679 0.000 1.193 -1 Q HN 1.599 nan 8.270 nan 0.000 0.461 3 T N 0.039 114.589 114.554 -0.007 0.000 2.766 3 T HA 0.678 5.029 4.350 0.002 0.000 0.295 3 T C 0.809 175.507 174.700 -0.003 0.000 1.024 3 T CA -0.189 61.911 62.100 0.000 0.000 1.018 3 T CB 0.231 69.102 68.868 0.005 0.000 1.002 3 T HN 1.490 nan 8.240 nan 0.000 0.532 4 A N 0.575 123.394 122.820 -0.001 0.000 2.279 4 A HA 0.758 5.079 4.320 0.002 0.000 0.303 4 A C 0.689 178.271 177.584 -0.002 0.000 1.108 4 A CA -0.422 51.613 52.037 -0.002 0.000 0.830 4 A CB -0.154 18.845 19.000 -0.002 0.000 1.106 4 A HN 1.364 nan 8.150 nan 0.000 0.493 11 P HA 0.165 nan 4.420 nan 0.000 0.236 11 P C 0.433 177.720 177.300 -0.022 0.000 1.177 11 P CA 0.386 63.475 63.100 -0.018 0.000 0.773 11 P CB 0.348 32.040 31.700 -0.013 0.000 0.878 12 E N 0.079 120.263 120.200 -0.027 0.000 2.392 12 E HA 0.276 4.628 4.350 0.002 0.000 0.259 12 E C 0.677 177.253 176.600 -0.040 0.000 1.108 12 E CA -0.162 56.221 56.400 -0.028 0.000 0.916 12 E CB 0.003 29.683 29.700 -0.033 0.000 0.989 12 E HN 0.437 nan 8.360 nan 0.000 0.432 13 T N -0.631 113.903 114.554 -0.034 0.000 2.828 13 T HA 0.163 4.514 4.350 0.002 0.000 0.290 13 T C 1.203 175.855 174.700 -0.078 0.000 1.019 13 T CA -0.611 61.458 62.100 -0.052 0.000 1.031 13 T CB 0.544 69.398 68.868 -0.023 0.000 1.001 13 T HN 0.322 nan 8.240 nan 0.000 0.531 14 L N 1.324 122.471 121.223 -0.127 0.000 2.012 14 L HA 0.014 4.355 4.340 0.002 0.000 0.210 14 L C 2.287 179.099 176.870 -0.097 0.000 1.073 14 L CA 1.651 56.406 54.840 -0.142 0.000 0.748 14 L CB -1.314 40.610 42.059 -0.225 0.000 0.891 14 L HN 0.784 nan 8.230 nan 0.000 0.431 15 L N -0.605 120.590 121.223 -0.047 0.000 2.012 15 L HA -0.219 4.122 4.340 0.002 0.000 0.210 15 L C 2.794 179.656 176.870 -0.012 0.000 1.073 15 L CA 2.282 57.125 54.840 0.005 0.000 0.748 15 L CB -0.977 41.131 42.059 0.083 0.000 0.891 15 L HN 0.628 nan 8.230 nan 0.000 0.431 16 S N -1.981 113.718 115.700 -0.002 0.000 2.383 16 S HA -0.139 4.333 4.470 0.002 0.000 0.227 16 S C 1.948 176.490 174.600 -0.096 0.000 1.026 16 S CA 1.227 59.414 58.200 -0.023 0.000 0.981 16 S CB -1.124 62.082 63.200 0.011 0.000 0.818 16 S HN 0.249 nan 8.310 nan 0.000 0.472 17 V N 2.734 122.585 119.914 -0.104 0.000 2.295 17 V HA -0.144 3.978 4.120 0.002 0.000 0.246 17 V C 3.215 179.181 176.094 -0.214 0.000 1.049 17 V CA 1.818 64.039 62.300 -0.132 0.000 1.024 17 V CB -1.582 30.174 31.823 -0.113 0.000 0.648 17 V HN 0.686 nan 8.190 nan 0.000 0.447 18 A N -0.375 122.276 122.820 -0.282 0.000 1.902 18 A HA -0.174 4.147 4.320 0.002 0.000 0.217 18 A C 2.403 179.555 177.584 -0.719 0.000 1.181 18 A CA 2.112 53.805 52.037 -0.574 0.000 0.623 18 A CB -0.762 17.907 19.000 -0.550 0.000 0.818 18 A HN 0.327 nan 8.150 nan 0.000 0.443 19 V N -0.400 119.299 119.914 -0.359 0.000 2.332 19 V HA -0.286 3.835 4.120 0.002 0.000 0.248 19 V C 2.866 178.867 176.094 -0.155 0.000 1.055 19 V CA 2.340 64.522 62.300 -0.196 0.000 1.038 19 V CB -1.008 30.658 31.823 -0.262 0.000 0.651 19 V HN 0.760 nan 8.190 nan 0.000 0.450 20 Q N -0.668 119.029 119.800 -0.173 0.000 2.061 20 Q HA -0.196 4.145 4.340 0.002 0.000 0.204 20 Q C 2.254 178.200 176.000 -0.090 0.000 0.984 20 Q CA 2.207 57.940 55.803 -0.116 0.000 0.846 20 Q CB -0.548 28.126 28.738 -0.107 0.000 0.902 20 Q HN 0.687 nan 8.270 nan 0.000 0.421 21 V N 0.079 119.907 119.914 -0.144 0.000 2.343 21 V HA -0.157 3.964 4.120 0.002 0.000 0.247 21 V C 2.203 178.324 176.094 0.045 0.000 1.051 21 V CA 2.075 64.316 62.300 -0.098 0.000 1.036 21 V CB -0.888 30.846 31.823 -0.149 0.000 0.654 21 V HN 0.506 nan 8.190 nan 0.000 0.451 22 F N -0.469 119.482 119.950 0.001 0.000 2.134 22 F HA -0.127 4.402 4.527 0.002 0.000 0.299 22 F C 2.349 178.156 175.800 0.011 0.000 1.097 22 F CA 0.646 58.670 58.000 0.040 0.000 1.264 22 F CB -0.968 38.090 39.000 0.096 0.000 1.001 22 F HN 0.072 nan 8.300 nan 0.000 0.479 23 I N 0.104 120.772 120.570 0.163 0.000 2.286 23 I HA -0.247 3.924 4.170 0.002 0.000 0.248 23 I C 2.175 178.313 176.117 0.035 0.000 1.115 23 I CA 1.482 62.820 61.300 0.064 0.000 1.392 23 I CB -1.024 36.977 38.000 0.002 0.000 1.065 23 I HN 0.281 nan 8.210 nan 0.000 0.418 24 E N 0.275 120.486 120.200 0.018 0.000 2.046 24 E HA -0.134 4.217 4.350 0.002 0.000 0.190 24 E C 2.207 178.802 176.600 -0.010 0.000 0.982 24 E CA 0.873 57.267 56.400 -0.010 0.000 0.800 24 E CB 0.037 29.714 29.700 -0.038 0.000 0.756 24 E HN 0.420 nan 8.360 nan 0.000 0.449 25 R N -0.260 120.241 120.500 0.002 0.000 2.290 25 R HA 0.152 4.494 4.340 0.002 0.000 0.197 25 R C 0.313 176.629 176.300 0.028 0.000 0.913 25 R CA 0.417 56.506 56.100 -0.017 0.000 1.040 25 R CB 1.020 31.278 30.300 -0.069 0.000 0.992 25 R HN 0.146 nan 8.270 nan 0.000 0.500 26 G N 0.560 109.402 108.800 0.069 0.000 2.728 26 G HA2 -0.344 3.617 3.960 0.002 0.000 0.686 26 G HA3 -0.344 3.617 3.960 0.002 0.000 0.686 26 G C -0.046 174.913 174.900 0.098 0.000 1.337 26 G CA -0.104 45.044 45.100 0.080 0.000 0.861 26 G HN 0.291 nan 8.290 nan 0.000 0.597 27 Y N 0.903 121.150 120.300 -0.089 0.000 2.128 27 Y HA -0.163 4.388 4.550 0.002 0.000 0.284 27 Y C 2.479 178.309 175.900 -0.117 0.000 1.154 27 Y CA 2.777 60.710 58.100 -0.278 0.000 1.149 27 Y CB -0.011 38.176 38.460 -0.455 0.000 0.976 27 Y HN 0.606 nan 8.280 nan 0.000 0.505 28 D N -0.461 119.873 120.400 -0.109 0.000 2.144 28 D HA -0.126 4.515 4.640 0.002 0.000 0.199 28 D C 2.190 178.409 176.300 -0.135 0.000 0.984 28 D CA 1.590 55.496 54.000 -0.158 0.000 0.834 28 D CB -0.794 40.002 40.800 -0.006 0.000 0.955 28 D HN 0.521 nan 8.370 nan 0.000 0.465 29 G N -0.314 108.457 108.800 -0.049 0.000 2.920 29 G HA2 -0.053 3.908 3.960 0.002 0.000 0.208 29 G HA3 -0.053 3.908 3.960 0.002 0.000 0.208 29 G C 0.508 175.458 174.900 0.084 0.000 1.159 29 G CA 0.178 45.286 45.100 0.014 0.000 0.784 29 G HN 0.123 nan 8.290 nan 0.000 0.535 30 T N 1.177 115.766 114.554 0.059 0.000 2.780 30 T HA 0.467 4.819 4.350 0.002 0.000 0.294 30 T C 0.580 175.370 174.700 0.150 0.000 0.949 30 T CA -0.214 62.026 62.100 0.233 0.000 1.074 30 T CB 1.502 70.562 68.868 0.319 0.000 0.910 30 T HN 0.300 nan 8.240 nan 0.000 0.501 34 H N 1.029 120.093 119.070 -0.011 0.000 2.319 34 H HA -0.020 4.537 4.556 0.002 0.000 0.299 34 H C 1.973 177.280 175.328 -0.034 0.000 1.092 34 H CA 1.908 57.945 56.048 -0.018 0.000 1.302 34 H CB 0.053 29.808 29.762 -0.012 0.000 1.373 34 H HN 0.077 nan 8.280 nan 0.000 0.497 35 L N -0.387 120.883 121.223 0.078 0.000 2.046 35 L HA -0.202 4.140 4.340 0.002 0.000 0.208 35 L C 2.766 179.629 176.870 -0.013 0.000 1.077 35 L CA 1.178 56.015 54.840 -0.005 0.000 0.747 35 L CB -0.444 41.596 42.059 -0.032 0.000 0.896 35 L HN 0.274 nan 8.230 nan 0.000 0.432 36 S N 0.253 115.951 115.700 -0.003 0.000 2.356 36 S HA -0.250 4.222 4.470 0.002 0.000 0.223 36 S C 2.385 176.989 174.600 0.005 0.000 1.032 36 S CA 2.008 60.209 58.200 0.001 0.000 1.005 36 S CB -0.121 63.083 63.200 0.006 0.000 0.867 36 S HN 0.385 nan 8.310 nan 0.000 0.449 37 K N 0.875 121.285 120.400 0.016 0.000 2.057 37 K HA 0.280 4.601 4.320 0.002 0.000 0.207 37 K C 2.383 178.988 176.600 0.009 0.000 1.049 37 K CA 1.643 57.942 56.287 0.020 0.000 0.931 37 K CB -1.590 30.934 32.500 0.039 0.000 0.714 37 K HN 0.673 nan 8.250 nan 0.000 0.440 38 A N 0.814 123.636 122.820 0.004 0.000 1.898 38 A HA 0.322 4.643 4.320 0.002 0.000 0.216 38 A C 2.711 180.275 177.584 -0.033 0.000 1.181 38 A CA 1.948 53.973 52.037 -0.020 0.000 0.620 38 A CB -0.614 18.363 19.000 -0.037 0.000 0.819 38 A HN 0.908 nan 8.150 nan 0.000 0.442 39 A N -1.953 120.845 122.820 -0.037 0.000 2.123 39 A HA 0.398 4.719 4.320 0.002 0.000 0.214 39 A C 1.864 179.432 177.584 -0.026 0.000 1.152 39 A CA 1.280 53.290 52.037 -0.045 0.000 0.728 39 A CB -0.858 18.107 19.000 -0.058 0.000 0.814 39 A HN 1.909 nan 8.150 nan 0.000 0.464 40 G N -0.471 108.321 108.800 -0.013 0.000 2.160 40 G HA2 -0.234 3.727 3.960 0.002 0.000 0.251 40 G HA3 -0.234 3.727 3.960 0.002 0.000 0.251 40 G C 0.147 175.051 174.900 0.007 0.000 1.008 40 G CA 0.625 45.723 45.100 -0.003 0.000 0.724 40 G HN 1.442 nan 8.290 nan 0.000 0.514 41 I N -2.691 117.886 120.570 0.012 0.000 3.042 41 I HA 0.864 5.036 4.170 0.002 0.000 0.310 41 I C 0.456 176.599 176.117 0.043 0.000 1.117 41 I CA -0.782 60.538 61.300 0.034 0.000 1.003 41 I CB 1.973 40.001 38.000 0.047 0.000 1.228 41 I HN 0.284 nan 8.210 nan 0.000 0.443 42 S N 1.837 117.575 115.700 0.063 0.000 2.603 42 S HA 0.322 4.794 4.470 0.002 0.000 0.268 42 S C 0.672 175.319 174.600 0.078 0.000 1.317 42 S CA -0.534 57.705 58.200 0.064 0.000 1.012 42 S CB 1.452 64.695 63.200 0.071 0.000 0.926 42 S HN 0.792 nan 8.310 nan 0.000 0.539 43 K N 1.054 121.496 120.400 0.070 0.000 2.074 43 K HA -0.129 4.192 4.320 0.002 0.000 0.209 43 K C 2.502 179.202 176.600 0.167 0.000 1.048 43 K CA 1.555 57.894 56.287 0.086 0.000 0.926 43 K CB -0.523 32.025 32.500 0.080 0.000 0.713 43 K HN 0.636 nan 8.250 nan 0.000 0.444 44 S N 0.393 116.192 115.700 0.164 0.000 2.359 44 S HA -0.208 4.264 4.470 0.002 0.000 0.224 44 S C 2.143 176.863 174.600 0.199 0.000 1.035 44 S CA 1.950 60.263 58.200 0.188 0.000 1.018 44 S CB -0.398 62.858 63.200 0.093 0.000 0.876 44 S HN 0.325 nan 8.310 nan 0.000 0.448 45 S N 0.433 116.251 115.700 0.198 0.000 2.400 45 S HA -0.007 4.464 4.470 0.002 0.000 0.232 45 S C 1.731 176.528 174.600 0.329 0.000 1.025 45 S CA 1.293 59.678 58.200 0.307 0.000 0.993 45 S CB -0.612 62.727 63.200 0.233 0.000 0.808 45 S HN 0.631 nan 8.310 nan 0.000 0.478 46 I N 0.034 120.726 120.570 0.203 0.000 2.454 46 I HA -0.150 4.022 4.170 0.002 0.000 0.254 46 I C 1.533 177.684 176.117 0.056 0.000 1.156 46 I CA 1.068 62.462 61.300 0.157 0.000 1.433 46 I CB -0.338 37.660 38.000 -0.003 0.000 1.082 46 I HN 0.360 nan 8.210 nan 0.000 0.432 47 Y N -0.066 120.248 120.300 0.024 0.000 2.574 47 Y HA -0.175 4.376 4.550 0.002 0.000 0.294 47 Y C 2.408 178.201 175.900 -0.180 0.000 1.142 47 Y CA 0.911 58.965 58.100 -0.078 0.000 1.314 47 Y CB -0.415 37.962 38.460 -0.137 0.000 0.991 47 Y HN 0.256 nan 8.280 nan 0.000 0.555 48 H N -1.547 117.496 119.070 -0.045 0.000 2.521 48 H HA -0.087 4.470 4.556 0.002 0.000 0.286 48 H C 1.141 176.146 175.328 -0.538 0.000 1.034 48 H CA 1.431 57.291 56.048 -0.313 0.000 1.278 48 H CB 0.261 29.749 29.762 -0.457 0.000 1.386 48 H HN 0.575 nan 8.280 nan 0.000 0.567 49 H N -0.765 118.375 119.070 0.117 0.000 2.408 49 H HA 0.189 4.746 4.556 0.002 0.000 0.271 49 H C 0.927 176.267 175.328 0.019 0.000 0.957 49 H CA 0.861 56.944 56.048 0.059 0.000 1.170 49 H CB 1.018 30.805 29.762 0.042 0.000 1.458 49 H HN 0.124 nan 8.280 nan 0.000 0.491 50 V N -1.165 118.792 119.914 0.072 0.000 3.188 50 V HA 0.325 4.446 4.120 0.002 0.000 0.305 50 V C 1.233 177.246 176.094 -0.134 0.000 1.232 50 V CA -0.169 62.132 62.300 0.002 0.000 1.043 50 V CB 1.907 33.741 31.823 0.018 0.000 1.068 50 V HN 0.300 nan 8.190 nan 0.000 0.439 51 T N -1.799 112.712 114.554 -0.073 0.000 3.055 51 T HA 0.570 4.922 4.350 0.002 0.000 0.265 51 T C 0.916 175.498 174.700 -0.196 0.000 1.111 51 T CA 1.045 63.090 62.100 -0.093 0.000 1.118 51 T CB -0.251 68.656 68.868 0.066 0.000 0.909 51 T HN 2.190 nan 8.240 nan 0.000 0.501 52 G N 1.189 109.918 108.800 -0.119 0.000 2.333 52 G HA2 0.293 4.254 3.960 0.002 0.000 0.288 52 G HA3 0.293 4.254 3.960 0.002 0.000 0.288 52 G C -0.010 174.932 174.900 0.070 0.000 1.286 52 G CA -0.181 44.886 45.100 -0.055 0.000 0.865 52 G HN 0.226 nan 8.290 nan 0.000 0.506 53 K N -0.046 120.439 120.400 0.142 0.000 2.217 53 K HA 0.116 4.437 4.320 0.002 0.000 0.202 53 K C 1.714 178.567 176.600 0.422 0.000 1.051 53 K CA 1.719 58.210 56.287 0.340 0.000 0.952 53 K CB 0.173 32.879 32.500 0.343 0.000 0.736 53 K HN 0.473 nan 8.250 nan 0.000 0.453 54 E N 1.257 121.635 120.200 0.297 0.000 2.077 54 E HA -0.254 4.097 4.350 0.002 0.000 0.193 54 E C 1.968 178.641 176.600 0.122 0.000 0.989 54 E CA 1.364 57.897 56.400 0.220 0.000 0.800 54 E CB 0.075 29.866 29.700 0.151 0.000 0.746 54 E HN 0.398 nan 8.360 nan 0.000 0.452 55 E N 0.680 120.946 120.200 0.110 0.000 2.077 55 E HA -0.171 4.180 4.350 0.002 0.000 0.193 55 E C 2.062 178.734 176.600 0.120 0.000 0.989 55 E CA 1.115 57.561 56.400 0.076 0.000 0.800 55 E CB -0.309 29.421 29.700 0.050 0.000 0.746 55 E HN 0.331 nan 8.360 nan 0.000 0.452 56 L N -0.158 121.182 121.223 0.195 0.000 2.046 56 L HA -0.148 4.194 4.340 0.002 0.000 0.208 56 L C 2.471 179.547 176.870 0.343 0.000 1.077 56 L CA 0.904 55.898 54.840 0.257 0.000 0.747 56 L CB -0.530 41.703 42.059 0.290 0.000 0.896 56 L HN 0.254 nan 8.230 nan 0.000 0.432 57 L N 0.040 121.465 121.223 0.338 0.000 2.017 57 L HA -0.222 4.119 4.340 0.002 0.000 0.208 57 L C 2.761 179.680 176.870 0.080 0.000 1.073 57 L CA 1.680 56.585 54.840 0.109 0.000 0.745 57 L CB -0.589 41.225 42.059 -0.408 0.000 0.894 57 L HN 0.128 nan 8.230 nan 0.000 0.432 58 R N -0.494 120.042 120.500 0.060 0.000 2.096 58 R HA -0.219 4.122 4.340 0.002 0.000 0.240 58 R C 2.432 178.805 176.300 0.122 0.000 1.139 58 R CA 2.082 58.229 56.100 0.078 0.000 0.952 58 R CB -0.231 30.064 30.300 -0.008 0.000 0.854 58 R HN 0.383 nan 8.270 nan 0.000 0.436 59 R N -0.231 120.337 120.500 0.113 0.000 2.091 59 R HA -0.138 4.203 4.340 0.002 0.000 0.238 59 R C 2.363 178.755 176.300 0.153 0.000 1.136 59 R CA 1.546 57.714 56.100 0.114 0.000 0.959 59 R CB -0.401 29.961 30.300 0.103 0.000 0.856 59 R HN 0.299 nan 8.270 nan 0.000 0.437 60 A N 0.940 123.899 122.820 0.232 0.000 1.855 60 A HA -0.135 4.186 4.320 0.002 0.000 0.215 60 A C 2.396 180.146 177.584 0.276 0.000 1.191 60 A CA 1.812 54.064 52.037 0.359 0.000 0.613 60 A CB -0.736 18.491 19.000 0.379 0.000 0.829 60 A HN 0.258 nan 8.150 nan 0.000 0.442 61 V N -2.518 117.512 119.914 0.193 0.000 2.548 61 V HA -0.102 4.019 4.120 0.002 0.000 0.249 61 V C 2.317 178.497 176.094 0.144 0.000 1.055 61 V CA 2.393 64.778 62.300 0.140 0.000 1.065 61 V CB -0.998 30.881 31.823 0.093 0.000 0.681 61 V HN 0.487 nan 8.190 nan 0.000 0.462 62 S N 1.065 116.900 115.700 0.225 0.000 2.370 62 S HA -0.292 4.179 4.470 0.002 0.000 0.226 62 S C 2.234 176.889 174.600 0.091 0.000 1.033 62 S CA 2.061 60.405 58.200 0.239 0.000 1.011 62 S CB -0.533 62.826 63.200 0.264 0.000 0.852 62 S HN 0.740 nan 8.310 nan 0.000 0.457 63 R N 1.406 121.915 120.500 0.016 0.000 2.080 63 R HA 0.026 4.367 4.340 0.002 0.000 0.236 63 R C 2.304 178.551 176.300 -0.088 0.000 1.137 63 R CA 2.064 58.095 56.100 -0.115 0.000 0.943 63 R CB -1.241 28.825 30.300 -0.390 0.000 0.846 63 R HN 0.403 nan 8.270 nan 0.000 0.431 64 A N 0.456 123.257 122.820 -0.031 0.000 1.877 64 A HA -0.091 4.230 4.320 0.002 0.000 0.216 64 A C 2.330 179.877 177.584 -0.061 0.000 1.186 64 A CA 1.637 53.658 52.037 -0.027 0.000 0.620 64 A CB -0.669 18.345 19.000 0.023 0.000 0.822 64 A HN 0.378 nan 8.150 nan 0.000 0.443 65 L N -0.608 120.602 121.223 -0.022 0.000 2.056 65 L HA -0.170 4.171 4.340 0.002 0.000 0.207 65 L C 2.076 179.020 176.870 0.124 0.000 1.078 65 L CA 1.321 56.176 54.840 0.026 0.000 0.749 65 L CB -0.590 41.466 42.059 -0.004 0.000 0.901 65 L HN 0.283 nan 8.230 nan 0.000 0.433 66 D N -0.263 120.182 120.400 0.075 0.000 2.144 66 D HA -0.169 4.472 4.640 0.002 0.000 0.199 66 D C 2.213 178.556 176.300 0.070 0.000 0.984 66 D CA 0.961 55.012 54.000 0.085 0.000 0.834 66 D CB -0.022 40.805 40.800 0.045 0.000 0.955 66 D HN 0.248 nan 8.370 nan 0.000 0.465 67 E N 0.193 120.394 120.200 0.002 0.000 2.072 67 E HA -0.055 4.296 4.350 0.002 0.000 0.191 67 E C 2.497 179.072 176.600 -0.042 0.000 0.985 67 E CA 0.226 56.611 56.400 -0.024 0.000 0.801 67 E CB -0.206 29.455 29.700 -0.064 0.000 0.750 67 E HN 0.348 nan 8.360 nan 0.000 0.452 68 L N -0.412 120.732 121.223 -0.131 0.000 2.005 68 L HA -0.117 4.224 4.340 0.002 0.000 0.207 68 L C 2.450 179.273 176.870 -0.078 0.000 1.072 68 L CA 0.961 55.613 54.840 -0.312 0.000 0.744 68 L CB -0.462 41.102 42.059 -0.826 0.000 0.895 68 L HN 0.031 nan 8.230 nan 0.000 0.433 69 F N 0.364 120.325 119.950 0.020 0.000 2.161 69 F HA -0.174 4.354 4.527 0.002 0.000 0.300 69 F C 2.471 178.356 175.800 0.141 0.000 1.089 69 F CA 1.475 59.586 58.000 0.184 0.000 1.282 69 F CB -1.080 37.990 39.000 0.117 0.000 1.010 69 F HN 0.058 nan 8.300 nan 0.000 0.485 70 G N 0.330 109.276 108.800 0.244 0.000 2.442 70 G HA2 -0.259 3.702 3.960 0.002 0.000 0.219 70 G HA3 -0.259 3.702 3.960 0.002 0.000 0.219 70 G C 1.764 176.760 174.900 0.159 0.000 1.141 70 G CA 1.149 46.348 45.100 0.165 0.000 0.763 70 G HN 0.387 nan 8.290 nan 0.000 0.554 71 I N 0.499 121.158 120.570 0.149 0.000 2.194 71 I HA -0.199 3.972 4.170 0.002 0.000 0.246 71 I C 2.580 178.818 176.117 0.203 0.000 1.093 71 I CA 0.850 62.246 61.300 0.159 0.000 1.355 71 I CB -0.211 37.862 38.000 0.121 0.000 1.046 71 I HN 0.144 nan 8.210 nan 0.000 0.413 72 L N -0.096 121.241 121.223 0.190 0.000 2.275 72 L HA -0.155 4.186 4.340 0.002 0.000 0.215 72 L C 1.135 178.083 176.870 0.130 0.000 1.119 72 L CA 0.966 55.893 54.840 0.146 0.000 0.790 72 L CB -0.447 41.680 42.059 0.115 0.000 0.919 72 L HN 0.282 nan 8.230 nan 0.000 0.443 73 D N -0.453 120.028 120.400 0.135 0.000 2.402 73 D HA 0.086 4.727 4.640 0.002 0.000 0.216 73 D C 0.322 176.663 176.300 0.069 0.000 1.128 73 D CA 0.092 54.147 54.000 0.090 0.000 0.833 73 D CB 0.384 41.236 40.800 0.088 0.000 0.971 73 D HN 0.373 nan 8.370 nan 0.000 0.503 74 E N 1.199 121.465 120.200 0.109 0.000 2.398 74 E HA -0.014 4.337 4.350 0.002 0.000 0.263 74 E C 1.202 177.768 176.600 -0.056 0.000 1.046 74 E CA -0.066 56.386 56.400 0.086 0.000 0.908 74 E CB 1.530 31.382 29.700 0.254 0.000 0.963 74 E HN 0.118 nan 8.360 nan 0.000 0.431 75 E N 2.152 122.248 120.200 -0.172 0.000 2.086 75 E HA -0.315 4.036 4.350 0.002 0.000 0.205 75 E C 1.082 177.368 176.600 -0.523 0.000 1.027 75 E CA 1.742 57.923 56.400 -0.363 0.000 0.830 75 E CB -0.045 29.351 29.700 -0.506 0.000 0.751 75 E HN 0.556 nan 8.360 nan 0.000 0.456 76 H N -1.329 117.436 119.070 -0.508 0.000 2.555 76 H HA 0.157 4.714 4.556 0.002 0.000 0.269 76 H C 1.366 176.333 175.328 -0.602 0.000 0.988 76 H CA 0.566 56.170 56.048 -0.741 0.000 1.178 76 H CB 0.311 29.350 29.762 -1.205 0.000 1.373 76 H HN 0.250 nan 8.280 nan 0.000 0.588 77 A N 0.212 122.888 122.820 -0.240 0.000 2.218 77 A HA 0.062 4.384 4.320 0.002 0.000 0.209 77 A C 1.862 179.456 177.584 0.016 0.000 1.168 77 A CA 0.470 52.558 52.037 0.085 0.000 0.804 77 A CB 0.304 19.447 19.000 0.238 0.000 0.834 77 A HN 0.150 nan 8.150 nan 0.000 0.482 78 R N -0.927 119.538 120.500 -0.059 0.000 2.487 78 R HA 0.199 4.540 4.340 0.002 0.000 0.272 78 R C 0.080 176.344 176.300 -0.060 0.000 0.928 78 R CA 0.879 56.952 56.100 -0.045 0.000 1.077 78 R CB 0.320 30.589 30.300 -0.051 0.000 1.265 78 R HN 0.462 nan 8.270 nan 0.000 0.537 79 V N -3.227 116.635 119.914 -0.086 0.000 3.074 79 V HA 0.949 5.070 4.120 0.002 0.000 0.314 79 V C 0.267 176.341 176.094 -0.032 0.000 1.117 79 V CA -0.135 62.125 62.300 -0.067 0.000 1.014 79 V CB 1.613 33.372 31.823 -0.106 0.000 1.057 79 V HN 0.397 nan 8.190 nan 0.000 0.438 80 G N 1.681 110.471 108.800 -0.017 0.000 2.725 80 G HA2 0.108 4.069 3.960 0.002 0.000 0.220 80 G HA3 0.108 4.069 3.960 0.002 0.000 0.220 80 G C 0.043 174.943 174.900 0.001 0.000 1.357 80 G CA 0.200 45.299 45.100 -0.002 0.000 0.866 80 G HN 2.484 nan 8.290 nan 0.000 0.548 81 T N -1.636 112.920 114.554 0.004 0.000 2.802 81 T HA 0.621 4.972 4.350 0.002 0.000 0.305 81 T C 1.902 176.614 174.700 0.020 0.000 1.053 81 T CA 0.920 63.026 62.100 0.009 0.000 1.058 81 T CB 1.286 70.159 68.868 0.008 0.000 0.988 81 T HN 2.274 nan 8.240 nan 0.000 0.539 82 A N 1.511 124.347 122.820 0.027 0.000 1.933 82 A HA 0.165 4.486 4.320 0.002 0.000 0.218 82 A C 2.633 180.256 177.584 0.064 0.000 1.175 82 A CA 1.777 53.838 52.037 0.040 0.000 0.628 82 A CB -1.464 17.558 19.000 0.036 0.000 0.814 82 A HN 1.262 nan 8.150 nan 0.000 0.444 83 A N -0.434 122.423 122.820 0.062 0.000 1.968 83 A HA -0.069 4.252 4.320 0.002 0.000 0.217 83 A C 1.870 179.464 177.584 0.017 0.000 1.169 83 A CA 1.419 53.510 52.037 0.090 0.000 0.638 83 A CB -0.386 18.662 19.000 0.080 0.000 0.812 83 A HN 0.622 nan 8.150 nan 0.000 0.446 84 E N -0.225 119.973 120.200 -0.003 0.000 2.077 84 E HA -0.184 4.167 4.350 0.002 0.000 0.193 84 E C 2.305 178.932 176.600 0.044 0.000 0.989 84 E CA 1.222 57.610 56.400 -0.019 0.000 0.800 84 E CB -0.147 29.547 29.700 -0.010 0.000 0.746 84 E HN 0.548 nan 8.360 nan 0.000 0.452 85 R N 0.273 120.813 120.500 0.066 0.000 2.081 85 R HA -0.135 4.207 4.340 0.002 0.000 0.235 85 R C 2.449 178.851 176.300 0.169 0.000 1.131 85 R CA 0.875 57.042 56.100 0.111 0.000 0.960 85 R CB -0.393 29.949 30.300 0.071 0.000 0.856 85 R HN 0.110 nan 8.270 nan 0.000 0.436 86 L N 1.540 122.854 121.223 0.153 0.000 2.017 86 L HA -0.180 4.161 4.340 0.002 0.000 0.208 86 L C 2.242 179.282 176.870 0.284 0.000 1.073 86 L CA 1.875 56.847 54.840 0.221 0.000 0.745 86 L CB -0.505 41.717 42.059 0.271 0.000 0.894 86 L HN 0.175 nan 8.230 nan 0.000 0.432 87 E N -1.821 118.475 120.200 0.160 0.000 2.077 87 E HA -0.318 4.033 4.350 0.002 0.000 0.193 87 E C 2.240 178.888 176.600 0.079 0.000 0.989 87 E CA 1.500 57.881 56.400 -0.032 0.000 0.800 87 E CB -0.404 28.936 29.700 -0.601 0.000 0.746 87 E HN 0.621 nan 8.360 nan 0.000 0.452 88 Y N 0.714 121.012 120.300 -0.005 0.000 2.128 88 Y HA -0.249 4.302 4.550 0.002 0.000 0.284 88 Y C 2.084 178.016 175.900 0.054 0.000 1.154 88 Y CA 1.689 59.802 58.100 0.020 0.000 1.149 88 Y CB -0.421 38.066 38.460 0.047 0.000 0.976 88 Y HN -0.091 nan 8.280 nan 0.000 0.505 89 V N -0.832 119.157 119.914 0.125 0.000 2.287 89 V HA -0.348 3.774 4.120 0.002 0.000 0.248 89 V C 2.392 178.487 176.094 0.002 0.000 1.053 89 V CA 1.857 64.188 62.300 0.051 0.000 1.027 89 V CB -1.020 30.875 31.823 0.120 0.000 0.646 89 V HN 0.364 nan 8.190 nan 0.000 0.447 90 V N -0.163 119.799 119.914 0.081 0.000 2.287 90 V HA -0.300 3.821 4.120 0.002 0.000 0.248 90 V C 2.600 178.690 176.094 -0.006 0.000 1.053 90 V CA 2.315 64.665 62.300 0.083 0.000 1.027 90 V CB -0.780 31.175 31.823 0.220 0.000 0.646 90 V HN 0.490 nan 8.190 nan 0.000 0.447 91 R N -0.619 119.856 120.500 -0.041 0.000 2.091 91 R HA -0.086 4.255 4.340 0.002 0.000 0.238 91 R C 1.486 177.680 176.300 -0.176 0.000 1.136 91 R CA 0.846 56.886 56.100 -0.101 0.000 0.959 91 R CB -0.253 29.978 30.300 -0.116 0.000 0.856 91 R HN 0.383 nan 8.270 nan 0.000 0.437 95 E N 0.886 120.979 120.200 -0.178 0.000 2.058 95 E HA -0.185 4.166 4.350 0.002 0.000 0.194 95 E C 2.036 178.540 176.600 -0.161 0.000 0.997 95 E CA 1.966 58.267 56.400 -0.165 0.000 0.801 95 E CB -0.031 29.590 29.700 -0.131 0.000 0.746 95 E HN 0.492 nan 8.360 nan 0.000 0.450 96 V N 1.799 121.621 119.914 -0.153 0.000 2.358 96 V HA -0.171 3.950 4.120 0.002 0.000 0.246 96 V C 1.673 177.678 176.094 -0.149 0.000 1.047 96 V CA 0.868 63.087 62.300 -0.135 0.000 1.035 96 V CB -0.381 31.359 31.823 -0.139 0.000 0.658 96 V HN 0.208 nan 8.190 nan 0.000 0.452 100 E N 0.591 120.805 120.200 0.022 0.000 2.496 100 E HA 0.196 4.548 4.350 0.002 0.000 0.202 100 E C 1.196 177.873 176.600 0.129 0.000 1.021 100 E CA -0.196 56.276 56.400 0.119 0.000 1.015 100 E CB 0.664 30.400 29.700 0.060 0.000 1.102 100 E HN 0.524 nan 8.360 nan 0.000 0.452 101 L N 2.628 123.885 121.223 0.056 0.000 2.010 101 L HA -0.175 4.166 4.340 0.002 0.000 0.219 101 L C -0.895 175.964 176.870 -0.018 0.000 1.077 101 L CA 2.465 57.311 54.840 0.010 0.000 0.773 101 L CB -1.076 41.009 42.059 0.042 0.000 0.892 101 L HN 0.079 nan 8.230 nan 0.000 0.436 102 P HA -0.160 nan 4.420 nan 0.000 0.219 102 P C 1.224 178.391 177.300 -0.222 0.000 1.150 102 P CA 1.640 64.626 63.100 -0.190 0.000 0.814 102 P CB -0.215 31.281 31.700 -0.341 0.000 0.787 103 Y N -0.391 119.909 120.300 -0.001 0.000 2.184 103 Y HA -0.108 4.443 4.550 0.002 0.000 0.290 103 Y C 2.573 178.457 175.900 -0.027 0.000 1.129 103 Y CA 0.844 58.945 58.100 0.001 0.000 1.144 103 Y CB -1.559 36.899 38.460 -0.004 0.000 0.995 103 Y HN -0.282 nan 8.280 nan 0.000 0.513 104 V N -0.684 119.285 119.914 0.092 0.000 2.427 104 V HA -0.277 3.845 4.120 0.002 0.000 0.248 104 V C 2.147 178.221 176.094 -0.034 0.000 1.051 104 V CA 2.298 64.591 62.300 -0.012 0.000 1.048 104 V CB -1.065 30.717 31.823 -0.068 0.000 0.666 104 V HN 0.460 nan 8.190 nan 0.000 0.456 105 T N 0.685 115.220 114.554 -0.032 0.000 2.684 105 T HA -0.182 4.169 4.350 0.002 0.000 0.267 105 T C 1.893 176.582 174.700 -0.019 0.000 1.036 105 T CA 1.693 63.773 62.100 -0.035 0.000 1.148 105 T CB -0.341 68.505 68.868 -0.037 0.000 0.863 105 T HN 0.311 nan 8.240 nan 0.000 0.436 106 L N 0.315 121.534 121.223 -0.007 0.000 2.083 106 L HA -0.078 4.263 4.340 0.002 0.000 0.209 106 L C 2.488 179.348 176.870 -0.016 0.000 1.083 106 L CA 0.788 55.631 54.840 0.005 0.000 0.752 106 L CB -0.612 41.472 42.059 0.043 0.000 0.899 106 L HN 0.227 nan 8.230 nan 0.000 0.433 107 L N 0.079 121.295 121.223 -0.012 0.000 2.017 107 L HA -0.206 4.135 4.340 0.002 0.000 0.208 107 L C 2.310 179.152 176.870 -0.047 0.000 1.073 107 L CA 1.764 56.583 54.840 -0.035 0.000 0.745 107 L CB -0.442 41.587 42.059 -0.049 0.000 0.894 107 L HN 0.105 nan 8.230 nan 0.000 0.432 108 L N -0.860 120.336 121.223 -0.045 0.000 2.191 108 L HA -0.157 4.184 4.340 0.002 0.000 0.212 108 L C 2.538 179.394 176.870 -0.023 0.000 1.103 108 L CA 1.005 55.822 54.840 -0.038 0.000 0.769 108 L CB -0.472 41.561 42.059 -0.043 0.000 0.908 108 L HN 0.268 nan 8.230 nan 0.000 0.438 109 R N -0.709 119.778 120.500 -0.021 0.000 2.276 109 R HA 0.086 4.427 4.340 0.002 0.000 0.196 109 R C 0.432 176.721 176.300 -0.018 0.000 0.961 109 R CA -0.164 55.930 56.100 -0.011 0.000 1.024 109 R CB 0.156 30.455 30.300 -0.001 0.000 0.940 109 R HN 0.058 nan 8.270 nan 0.000 0.480 110 V N 2.070 121.961 119.914 -0.037 0.000 2.509 110 V HA -0.081 4.040 4.120 0.002 0.000 0.297 110 V C 0.591 176.671 176.094 -0.024 0.000 1.014 110 V CA 1.038 63.307 62.300 -0.051 0.000 1.127 110 V CB 0.543 32.326 31.823 -0.066 0.000 0.925 110 V HN 0.278 nan 8.190 nan 0.000 0.480 111 R N 2.988 123.481 120.500 -0.012 0.000 2.522 111 R HA 0.414 4.755 4.340 0.002 0.000 0.314 111 R C 0.148 176.457 176.300 0.015 0.000 1.178 111 R CA 0.181 56.284 56.100 0.005 0.000 1.294 111 R CB 1.317 31.624 30.300 0.011 0.000 1.345 111 R HN 0.869 nan 8.270 nan 0.000 0.710 112 G N -0.761 108.045 108.800 0.010 0.000 2.818 112 G HA2 0.239 4.200 3.960 0.002 0.000 0.286 112 G HA3 0.239 4.200 3.960 0.002 0.000 0.286 112 G C -0.386 174.530 174.900 0.026 0.000 1.364 112 G CA -0.504 44.613 45.100 0.028 0.000 0.938 112 G HN 0.155 nan 8.290 nan 0.000 0.490 113 N N -0.535 118.188 118.700 0.039 0.000 2.238 113 N HA 0.191 4.933 4.740 0.002 0.000 0.235 113 N C 0.747 176.284 175.510 0.044 0.000 1.209 113 N CA -0.071 53.002 53.050 0.038 0.000 0.879 113 N CB 0.715 39.223 38.487 0.036 0.000 1.136 113 N HN 0.672 nan 8.380 nan 0.000 0.517 114 T N -4.046 110.536 114.554 0.046 0.000 2.813 114 T HA 0.264 4.615 4.350 0.002 0.000 0.297 114 T C 1.692 176.417 174.700 0.041 0.000 1.036 114 T CA -0.177 61.951 62.100 0.047 0.000 1.044 114 T CB 1.221 70.119 68.868 0.050 0.000 0.993 114 T HN 0.090 nan 8.240 nan 0.000 0.535 115 G N 0.654 109.478 108.800 0.039 0.000 2.440 115 G HA2 -0.209 3.753 3.960 0.002 0.000 0.218 115 G HA3 -0.209 3.753 3.960 0.002 0.000 0.218 115 G C 1.516 176.462 174.900 0.076 0.000 1.154 115 G CA 1.220 46.347 45.100 0.046 0.000 0.767 115 G HN 0.783 nan 8.290 nan 0.000 0.552 116 T N 0.830 115.409 114.554 0.042 0.000 2.684 116 T HA -0.093 4.258 4.350 0.002 0.000 0.267 116 T C 2.214 177.007 174.700 0.154 0.000 1.036 116 T CA 1.651 63.802 62.100 0.085 0.000 1.148 116 T CB -0.212 68.651 68.868 -0.008 0.000 0.863 116 T HN 0.498 nan 8.240 nan 0.000 0.436 117 E N 0.647 120.867 120.200 0.033 0.000 2.077 117 E HA -0.097 4.255 4.350 0.002 0.000 0.193 117 E C 2.603 179.238 176.600 0.057 0.000 0.989 117 E CA 0.808 57.211 56.400 0.005 0.000 0.800 117 E CB -0.102 29.568 29.700 -0.050 0.000 0.746 117 E HN 0.372 nan 8.360 nan 0.000 0.452 118 R N -0.152 120.399 120.500 0.084 0.000 2.091 118 R HA -0.181 4.161 4.340 0.002 0.000 0.238 118 R C 2.075 178.460 176.300 0.142 0.000 1.136 118 R CA 1.560 57.716 56.100 0.093 0.000 0.959 118 R CB -0.372 29.982 30.300 0.089 0.000 0.856 118 R HN 0.329 nan 8.270 nan 0.000 0.437 119 W N 1.301 122.597 121.300 -0.008 0.000 2.379 119 W HA -0.146 4.515 4.660 0.002 0.000 0.307 119 W C 2.255 178.779 176.519 0.008 0.000 1.200 119 W CA 1.705 59.049 57.345 -0.001 0.000 1.297 119 W CB -0.415 29.038 29.460 -0.012 0.000 1.140 119 W HN 0.071 nan 8.180 nan 0.000 0.507 120 A N 0.473 123.284 122.820 -0.015 0.000 1.908 120 A HA -0.199 4.123 4.320 0.002 0.000 0.218 120 A C 2.096 179.567 177.584 -0.188 0.000 1.181 120 A CA 1.983 53.870 52.037 -0.249 0.000 0.627 120 A CB -1.111 17.857 19.000 -0.054 0.000 0.818 120 A HN 0.431 nan 8.150 nan 0.000 0.445 121 L N -0.997 120.179 121.223 -0.079 0.000 2.093 121 L HA -0.182 4.160 4.340 0.002 0.000 0.208 121 L C 2.641 179.484 176.870 -0.045 0.000 1.085 121 L CA 1.754 56.567 54.840 -0.046 0.000 0.755 121 L CB -0.447 41.605 42.059 -0.011 0.000 0.904 121 L HN 0.589 nan 8.230 nan 0.000 0.435 122 E N 0.352 120.517 120.200 -0.058 0.000 2.106 122 E HA -0.214 4.137 4.350 0.002 0.000 0.192 122 E C 2.370 178.940 176.600 -0.051 0.000 0.984 122 E CA 0.936 57.316 56.400 -0.032 0.000 0.806 122 E CB 0.135 29.831 29.700 -0.008 0.000 0.750 122 E HN 0.359 nan 8.360 nan 0.000 0.458 123 R N 0.013 120.389 120.500 -0.207 0.000 2.092 123 R HA -0.061 4.280 4.340 0.002 0.000 0.231 123 R C 2.563 178.961 176.300 0.164 0.000 1.119 123 R CA 1.235 57.272 56.100 -0.105 0.000 0.970 123 R CB -0.134 29.885 30.300 -0.468 0.000 0.864 123 R HN 0.127 nan 8.270 nan 0.000 0.440 124 R N 0.304 120.822 120.500 0.030 0.000 2.080 124 R HA -0.118 4.223 4.340 0.002 0.000 0.236 124 R C 2.380 178.750 176.300 0.116 0.000 1.137 124 R CA 1.513 57.651 56.100 0.064 0.000 0.943 124 R CB -0.322 29.976 30.300 -0.003 0.000 0.846 124 R HN 0.180 nan 8.270 nan 0.000 0.431 125 R N 0.383 120.915 120.500 0.054 0.000 2.113 125 R HA -0.226 4.115 4.340 0.002 0.000 0.244 125 R C 2.312 178.644 176.300 0.053 0.000 1.142 125 R CA 1.875 57.970 56.100 -0.008 0.000 0.953 125 R CB -0.330 29.983 30.300 0.022 0.000 0.860 125 R HN 0.185 nan 8.270 nan 0.000 0.438 126 E N 0.461 120.796 120.200 0.225 0.000 2.085 126 E HA -0.203 4.148 4.350 0.002 0.000 0.194 126 E C 1.608 178.382 176.600 0.290 0.000 0.994 126 E CA 1.333 57.937 56.400 0.340 0.000 0.801 126 E CB -0.369 29.559 29.700 0.379 0.000 0.743 126 E HN 0.283 nan 8.360 nan 0.000 0.453 127 F N 1.230 121.223 119.950 0.072 0.000 2.102 127 F HA -0.176 4.352 4.527 0.002 0.000 0.298 127 F C 1.629 177.402 175.800 -0.046 0.000 1.105 127 F CA 2.092 59.923 58.000 -0.281 0.000 1.239 127 F CB -0.263 38.400 39.000 -0.560 0.000 0.991 127 F HN 0.029 nan 8.300 nan 0.000 0.474 128 D N -0.995 119.466 120.400 0.102 0.000 2.144 128 D HA -0.180 4.461 4.640 0.002 0.000 0.199 128 D C 2.230 178.407 176.300 -0.205 0.000 0.984 128 D CA 1.371 55.334 54.000 -0.062 0.000 0.834 128 D CB -0.680 40.047 40.800 -0.123 0.000 0.955 128 D HN 0.409 nan 8.370 nan 0.000 0.465 129 H N 0.627 119.651 119.070 -0.076 0.000 2.353 129 H HA 0.047 4.604 4.556 0.002 0.000 0.300 129 H C 2.197 177.460 175.328 -0.109 0.000 1.090 129 H CA 1.014 57.015 56.048 -0.078 0.000 1.327 129 H CB 0.107 29.856 29.762 -0.022 0.000 1.383 129 H HN 0.164 nan 8.280 nan 0.000 0.508 130 R N -0.026 120.463 120.500 -0.018 0.000 2.115 130 R HA -0.037 4.304 4.340 0.002 0.000 0.226 130 R C 2.462 178.664 176.300 -0.163 0.000 1.100 130 R CA 0.820 56.870 56.100 -0.085 0.000 0.980 130 R CB 0.009 30.259 30.300 -0.083 0.000 0.875 130 R HN 0.061 nan 8.270 nan 0.000 0.445 131 V N 0.914 120.661 119.914 -0.278 0.000 2.379 131 V HA -0.175 3.946 4.120 0.002 0.000 0.245 131 V C 2.407 178.418 176.094 -0.139 0.000 1.044 131 V CA 1.854 64.034 62.300 -0.200 0.000 1.036 131 V CB -0.626 31.127 31.823 -0.117 0.000 0.664 131 V HN 0.361 nan 8.190 nan 0.000 0.453 132 A N 0.195 122.912 122.820 -0.172 0.000 1.978 132 A HA -0.121 4.200 4.320 0.002 0.000 0.220 132 A C 2.397 179.942 177.584 -0.065 0.000 1.170 132 A CA 2.047 54.004 52.037 -0.134 0.000 0.636 132 A CB -0.660 18.264 19.000 -0.127 0.000 0.810 132 A HN 0.568 nan 8.150 nan 0.000 0.448 133 A N -0.316 122.478 122.820 -0.044 0.000 1.930 133 A HA 0.032 4.353 4.320 0.002 0.000 0.217 133 A C 2.124 179.698 177.584 -0.018 0.000 1.175 133 A CA 1.295 53.318 52.037 -0.023 0.000 0.627 133 A CB -0.513 18.478 19.000 -0.015 0.000 0.815 133 A HN 0.473 nan 8.150 nan 0.000 0.443 134 L N -1.015 120.195 121.223 -0.022 0.000 2.046 134 L HA -0.171 4.170 4.340 0.002 0.000 0.208 134 L C 2.608 179.488 176.870 0.016 0.000 1.077 134 L CA 1.374 56.216 54.840 0.004 0.000 0.747 134 L CB -0.481 41.586 42.059 0.013 0.000 0.896 134 L HN 0.464 nan 8.230 nan 0.000 0.432 135 L N 0.001 121.222 121.223 -0.003 0.000 2.056 135 L HA -0.236 4.105 4.340 0.002 0.000 0.207 135 L C 2.757 179.625 176.870 -0.004 0.000 1.078 135 L CA 1.403 56.242 54.840 -0.001 0.000 0.749 135 L CB -0.215 41.820 42.059 -0.041 0.000 0.901 135 L HN 0.181 nan 8.230 nan 0.000 0.433 136 K N -0.334 120.057 120.400 -0.015 0.000 2.063 136 K HA -0.237 4.084 4.320 0.002 0.000 0.208 136 K C 1.646 178.246 176.600 0.000 0.000 1.048 136 K CA 2.037 58.318 56.287 -0.010 0.000 0.928 136 K CB -0.086 32.406 32.500 -0.014 0.000 0.713 136 K HN 0.362 nan 8.250 nan 0.000 0.442 137 D N 0.206 120.609 120.400 0.005 0.000 2.117 137 D HA -0.139 4.502 4.640 0.002 0.000 0.197 137 D C 1.767 178.079 176.300 0.020 0.000 0.987 137 D CA 1.381 55.388 54.000 0.011 0.000 0.829 137 D CB -0.238 40.569 40.800 0.012 0.000 0.961 137 D HN 0.365 nan 8.370 nan 0.000 0.460 138 A N 0.977 123.816 122.820 0.032 0.000 1.930 138 A HA -0.009 4.312 4.320 0.002 0.000 0.217 138 A C 2.303 179.909 177.584 0.037 0.000 1.175 138 A CA 2.009 54.074 52.037 0.048 0.000 0.627 138 A CB -0.607 18.442 19.000 0.083 0.000 0.815 138 A HN 0.229 nan 8.150 nan 0.000 0.443 139 A N 0.003 122.837 122.820 0.024 0.000 1.902 139 A HA 0.149 4.471 4.320 0.002 0.000 0.217 139 A C 2.504 180.095 177.584 0.012 0.000 1.181 139 A CA 2.067 54.113 52.037 0.015 0.000 0.623 139 A CB -1.031 17.971 19.000 0.003 0.000 0.818 139 A HN 1.064 nan 8.150 nan 0.000 0.443 140 A N -0.195 122.631 122.820 0.010 0.000 1.933 140 A HA -0.168 4.153 4.320 0.002 0.000 0.218 140 A C 1.825 179.415 177.584 0.010 0.000 1.175 140 A CA 1.625 53.666 52.037 0.007 0.000 0.628 140 A CB -0.484 18.519 19.000 0.005 0.000 0.814 140 A HN 0.647 nan 8.150 nan 0.000 0.444 141 E N -1.673 118.536 120.200 0.015 0.000 2.482 141 E HA 0.226 4.577 4.350 0.002 0.000 0.196 141 E C 1.120 177.731 176.600 0.017 0.000 1.047 141 E CA 0.292 56.702 56.400 0.016 0.000 0.869 141 E CB -0.115 29.596 29.700 0.019 0.000 0.836 141 E HN 0.764 nan 8.360 nan 0.000 0.520 142 G N 1.561 110.373 108.800 0.019 0.000 2.141 142 G HA2 -0.238 3.723 3.960 0.002 0.000 0.242 142 G HA3 -0.238 3.723 3.960 0.002 0.000 0.242 142 G C 0.483 175.400 174.900 0.028 0.000 0.982 142 G CA 0.403 45.515 45.100 0.020 0.000 0.662 142 G HN 0.220 nan 8.290 nan 0.000 0.527 143 D N -0.672 119.751 120.400 0.038 0.000 2.355 143 D HA 0.227 4.868 4.640 0.002 0.000 0.206 143 D C 1.102 177.448 176.300 0.078 0.000 1.010 143 D CA 0.584 54.617 54.000 0.055 0.000 0.875 143 D CB 0.841 41.676 40.800 0.058 0.000 0.966 143 D HN 0.335 nan 8.370 nan 0.000 0.512 144 V N 2.075 122.028 119.914 0.064 0.000 2.581 144 V HA 0.249 4.371 4.120 0.002 0.000 0.303 144 V C 0.330 176.439 176.094 0.025 0.000 1.041 144 V CA -1.058 61.275 62.300 0.055 0.000 0.907 144 V CB 2.403 34.255 31.823 0.048 0.000 0.994 144 V HN 0.067 nan 8.190 nan 0.000 0.442 145 R N 3.449 123.956 120.500 0.013 0.000 2.694 145 R HA 0.450 4.792 4.340 0.002 0.000 0.268 145 R C 0.502 176.800 176.300 -0.004 0.000 1.061 145 R CA 0.354 56.457 56.100 0.004 0.000 1.133 145 R CB 0.619 30.917 30.300 -0.002 0.000 1.020 145 R HN 0.683 nan 8.270 nan 0.000 0.475 146 A N 1.516 124.334 122.820 -0.003 0.000 2.267 146 A HA -0.023 4.299 4.320 0.002 0.000 0.213 146 A C 0.663 178.241 177.584 -0.010 0.000 1.192 146 A CA 0.252 52.285 52.037 -0.006 0.000 0.851 146 A CB -0.012 18.986 19.000 -0.003 0.000 0.881 146 A HN 0.890 nan 8.150 nan 0.000 0.494 147 D N -0.317 120.077 120.400 -0.010 0.000 2.325 147 D HA 0.158 4.800 4.640 0.002 0.000 0.225 147 D C -0.073 176.217 176.300 -0.017 0.000 1.096 147 D CA 0.130 54.123 54.000 -0.012 0.000 0.844 147 D CB -0.114 40.681 40.800 -0.009 0.000 0.925 147 D HN 0.086 nan 8.370 nan 0.000 0.513 148 V N 0.709 120.610 119.914 -0.022 0.000 2.588 148 V HA 0.172 4.293 4.120 0.002 0.000 0.304 148 V C 0.213 176.288 176.094 -0.032 0.000 1.042 148 V CA -1.095 61.188 62.300 -0.028 0.000 0.877 148 V CB 2.211 34.012 31.823 -0.037 0.000 0.996 148 V HN -0.051 nan 8.190 nan 0.000 0.425 149 E N 2.162 122.343 120.200 -0.032 0.000 2.414 149 E HA 0.053 4.404 4.350 0.002 0.000 0.263 149 E C 1.073 177.645 176.600 -0.047 0.000 1.000 149 E CA 0.097 56.476 56.400 -0.034 0.000 0.914 149 E CB 1.734 31.415 29.700 -0.031 0.000 0.948 149 E HN 0.467 nan 8.360 nan 0.000 0.444 150 V N 4.496 124.382 119.914 -0.046 0.000 2.282 150 V HA -0.305 3.816 4.120 0.002 0.000 0.249 150 V C 2.242 178.285 176.094 -0.084 0.000 1.057 150 V CA 1.711 63.976 62.300 -0.059 0.000 1.032 150 V CB -0.313 31.482 31.823 -0.047 0.000 0.645 150 V HN 0.498 nan 8.190 nan 0.000 0.447 151 R N -0.622 119.833 120.500 -0.076 0.000 2.092 151 R HA -0.062 4.279 4.340 0.002 0.000 0.231 151 R C 2.056 178.288 176.300 -0.114 0.000 1.119 151 R CA 1.192 57.233 56.100 -0.099 0.000 0.970 151 R CB -1.171 29.088 30.300 -0.068 0.000 0.864 151 R HN 0.460 nan 8.270 nan 0.000 0.440 152 L N 0.610 121.783 121.223 -0.084 0.000 2.044 152 L HA 0.065 4.406 4.340 0.002 0.000 0.205 152 L C 2.122 178.941 176.870 -0.085 0.000 1.075 152 L CA 1.930 56.725 54.840 -0.075 0.000 0.747 152 L CB -0.941 41.087 42.059 -0.051 0.000 0.903 152 L HN 0.132 nan 8.230 nan 0.000 0.435 153 A N -1.330 121.439 122.820 -0.086 0.000 1.908 153 A HA -0.234 4.088 4.320 0.002 0.000 0.218 153 A C 2.257 179.767 177.584 -0.123 0.000 1.181 153 A CA 2.474 54.455 52.037 -0.093 0.000 0.627 153 A CB -1.281 17.664 19.000 -0.092 0.000 0.818 153 A HN 0.525 nan 8.150 nan 0.000 0.445 154 T N -0.844 113.604 114.554 -0.177 0.000 2.746 154 T HA -0.131 4.220 4.350 0.002 0.000 0.267 154 T C 2.112 176.599 174.700 -0.356 0.000 1.039 154 T CA 1.654 63.572 62.100 -0.303 0.000 1.142 154 T CB -0.225 68.403 68.868 -0.401 0.000 0.866 154 T HN 0.474 nan 8.240 nan 0.000 0.444 155 R N 1.089 121.435 120.500 -0.256 0.000 2.091 155 R HA 0.056 4.397 4.340 0.002 0.000 0.238 155 R C 2.212 178.490 176.300 -0.036 0.000 1.136 155 R CA 1.389 57.395 56.100 -0.157 0.000 0.959 155 R CB -0.968 29.268 30.300 -0.106 0.000 0.856 155 R HN 0.398 nan 8.270 nan 0.000 0.437 156 L N -0.779 120.421 121.223 -0.038 0.000 2.056 156 L HA -0.127 4.214 4.340 0.002 0.000 0.207 156 L C 2.286 179.179 176.870 0.039 0.000 1.078 156 L CA 0.959 55.799 54.840 0.001 0.000 0.749 156 L CB -0.435 41.611 42.059 -0.021 0.000 0.901 156 L HN 0.035 nan 8.230 nan 0.000 0.433 157 V N -0.555 119.381 119.914 0.035 0.000 2.343 157 V HA -0.289 3.833 4.120 0.002 0.000 0.247 157 V C 2.361 178.595 176.094 0.232 0.000 1.051 157 V CA 1.764 64.117 62.300 0.089 0.000 1.036 157 V CB -0.587 31.265 31.823 0.049 0.000 0.654 157 V HN 0.220 nan 8.190 nan 0.000 0.451 158 F N 1.114 121.052 119.950 -0.020 0.000 2.171 158 F HA 0.083 4.611 4.527 0.003 0.000 0.300 158 F C 1.935 177.733 175.800 -0.003 0.000 1.090 158 F CA 0.323 58.321 58.000 -0.004 0.000 1.293 158 F CB -1.499 37.501 39.000 0.000 0.000 1.013 158 F HN 0.201 nan 8.300 nan 0.000 0.486 162 N N 1.661 120.328 118.700 -0.056 0.000 2.364 162 N HA -0.113 4.628 4.740 0.002 0.000 0.183 162 N C 1.831 177.312 175.510 -0.047 0.000 1.022 162 N CA 1.812 54.817 53.050 -0.075 0.000 0.883 162 N CB -0.247 38.214 38.487 -0.044 0.000 0.965 162 N HN 0.548 nan 8.380 nan 0.000 0.438 163 S N 0.518 116.230 115.700 0.021 0.000 2.440 163 S HA -0.055 4.416 4.470 0.002 0.000 0.238 163 S C 1.909 176.500 174.600 -0.015 0.000 1.010 163 S CA 0.452 58.703 58.200 0.084 0.000 0.972 163 S CB -0.577 62.744 63.200 0.201 0.000 0.774 163 S HN 0.295 nan 8.310 nan 0.000 0.501 164 I N 2.369 122.818 120.570 -0.201 0.000 2.454 164 I HA -0.152 4.019 4.170 0.002 0.000 0.254 164 I C 2.592 178.340 176.117 -0.615 0.000 1.156 164 I CA 1.243 62.100 61.300 -0.739 0.000 1.433 164 I CB -0.726 36.916 38.000 -0.597 0.000 1.082 164 I HN 0.405 nan 8.210 nan 0.000 0.432 165 V N -1.548 118.194 119.914 -0.287 0.000 2.720 165 V HA -0.167 3.955 4.120 0.002 0.000 0.256 165 V C 2.136 178.163 176.094 -0.111 0.000 1.082 165 V CA 1.547 63.746 62.300 -0.169 0.000 1.101 165 V CB -0.625 31.137 31.823 -0.101 0.000 0.693 165 V HN 0.356 nan 8.190 nan 0.000 0.479 166 E N 0.494 120.648 120.200 -0.077 0.000 2.158 166 E HA -0.060 4.291 4.350 0.002 0.000 0.191 166 E C 2.027 178.701 176.600 0.123 0.000 0.982 166 E CA 1.869 58.296 56.400 0.046 0.000 0.823 166 E CB -0.167 29.609 29.700 0.126 0.000 0.766 166 E HN 1.054 nan 8.360 nan 0.000 0.468 167 W N -0.798 120.536 121.300 0.056 0.000 2.873 167 W HA 0.197 4.858 4.660 0.002 0.000 0.282 167 W C 0.388 176.948 176.519 0.068 0.000 1.118 167 W CA -0.628 56.747 57.345 0.050 0.000 1.480 167 W CB -0.378 29.109 29.460 0.046 0.000 0.954 167 W HN -0.180 nan 8.180 nan 0.000 0.591 168 Y N 4.284 124.369 120.300 -0.357 0.000 2.359 168 Y HA 0.445 4.996 4.550 0.002 0.000 0.334 168 Y C -0.063 175.768 175.900 -0.116 0.000 1.058 168 Y CA -0.393 57.504 58.100 -0.339 0.000 1.244 168 Y CB 0.570 38.601 38.460 -0.715 0.000 1.187 168 Y HN -0.072 nan 8.280 nan 0.000 0.510 169 R N 8.302 128.326 120.500 -0.794 0.000 2.561 169 R HA 0.504 4.845 4.340 0.002 0.000 0.297 169 R C -2.883 172.838 176.300 -0.966 0.000 0.969 169 R CA -2.180 53.500 56.100 -0.700 0.000 0.879 169 R CB 1.425 31.559 30.300 -0.278 0.000 1.178 169 R HN 0.532 nan 8.270 nan 0.000 0.445 170 P HA 0.078 nan 4.420 nan 0.000 0.275 170 P C -0.649 176.540 177.300 -0.183 0.000 1.228 170 P CA -0.245 62.636 63.100 -0.364 0.000 0.786 170 P CB 1.185 32.838 31.700 -0.080 0.000 0.927 184 G N 1.947 110.755 108.800 0.013 0.000 2.554 184 G HA2 0.414 4.375 3.960 0.002 0.000 0.238 184 G HA3 0.414 4.375 3.960 0.002 0.000 0.238 184 G C 1.187 176.095 174.900 0.014 0.000 1.259 184 G CA 0.022 45.130 45.100 0.013 0.000 0.843 184 G HN 1.048 nan 8.290 nan 0.000 0.582 185 V N -0.289 119.633 119.914 0.012 0.000 2.515 185 V HA 0.150 4.271 4.120 0.002 0.000 0.250 185 V C 1.165 177.268 176.094 0.014 0.000 1.058 185 V CA 1.746 64.053 62.300 0.012 0.000 1.064 185 V CB -0.873 30.956 31.823 0.010 0.000 0.675 185 V HN 1.053 nan 8.190 nan 0.000 0.461 186 S N -2.229 113.481 115.700 0.017 0.000 2.588 186 S HA 0.719 5.190 4.470 0.002 0.000 0.275 186 S C 0.549 175.164 174.600 0.025 0.000 1.130 186 S CA 0.250 58.462 58.200 0.021 0.000 0.855 186 S CB 1.298 64.510 63.200 0.020 0.000 1.116 186 S HN 1.943 nan 8.310 nan 0.000 0.472 187 G N 0.234 109.054 108.800 0.034 0.000 2.176 187 G HA2 -0.129 3.832 3.960 0.002 0.000 0.253 187 G HA3 -0.129 3.832 3.960 0.002 0.000 0.253 187 G C 1.009 175.934 174.900 0.043 0.000 0.979 187 G CA 0.507 45.630 45.100 0.039 0.000 0.641 187 G HN 1.680 nan 8.290 nan 0.000 0.530 188 A N 0.255 123.100 122.820 0.041 0.000 1.902 188 A HA 0.287 4.609 4.320 0.002 0.000 0.217 188 A C 2.780 180.400 177.584 0.060 0.000 1.181 188 A CA 2.368 54.431 52.037 0.042 0.000 0.623 188 A CB -0.970 18.050 19.000 0.035 0.000 0.818 188 A HN 1.611 nan 8.150 nan 0.000 0.443 189 G N -0.653 108.195 108.800 0.079 0.000 2.408 189 G HA2 -0.127 3.834 3.960 0.002 0.000 0.217 189 G HA3 -0.127 3.834 3.960 0.002 0.000 0.217 189 G C 1.359 176.346 174.900 0.145 0.000 1.150 189 G CA 1.189 46.361 45.100 0.119 0.000 0.776 189 G HN 0.532 nan 8.290 nan 0.000 0.542 190 E N 0.468 120.741 120.200 0.122 0.000 2.051 190 E HA -0.005 4.346 4.350 0.002 0.000 0.192 190 E C 2.665 179.281 176.600 0.026 0.000 0.991 190 E CA 0.690 57.129 56.400 0.065 0.000 0.799 190 E CB -0.214 29.507 29.700 0.036 0.000 0.748 190 E HN 0.320 nan 8.360 nan 0.000 0.449 191 R N 0.459 120.977 120.500 0.031 0.000 2.105 191 R HA -0.164 4.178 4.340 0.002 0.000 0.239 191 R C 2.378 178.698 176.300 0.033 0.000 1.135 191 R CA 1.442 57.554 56.100 0.020 0.000 0.967 191 R CB -0.221 30.090 30.300 0.019 0.000 0.861 191 R HN 0.308 nan 8.270 nan 0.000 0.442 192 E N 0.661 120.894 120.200 0.055 0.000 2.077 192 E HA -0.163 4.189 4.350 0.002 0.000 0.193 192 E C 1.867 178.516 176.600 0.082 0.000 0.989 192 E CA 1.369 57.809 56.400 0.066 0.000 0.800 192 E CB 0.177 29.924 29.700 0.078 0.000 0.746 192 E HN 0.108 nan 8.360 nan 0.000 0.452 193 V N 0.705 120.682 119.914 0.106 0.000 2.358 193 V HA -0.225 3.896 4.120 0.002 0.000 0.246 193 V C 2.496 178.631 176.094 0.068 0.000 1.047 193 V CA 1.398 63.778 62.300 0.134 0.000 1.035 193 V CB -0.317 31.593 31.823 0.146 0.000 0.658 193 V HN 0.198 nan 8.190 nan 0.000 0.452 194 V N 0.317 120.241 119.914 0.017 0.000 2.295 194 V HA -0.271 3.850 4.120 0.002 0.000 0.246 194 V C 2.317 178.426 176.094 0.025 0.000 1.049 194 V CA 2.263 64.561 62.300 -0.002 0.000 1.024 194 V CB -0.753 31.050 31.823 -0.032 0.000 0.648 194 V HN 0.532 nan 8.190 nan 0.000 0.447 195 D N 0.369 120.786 120.400 0.029 0.000 2.117 195 D HA -0.123 4.519 4.640 0.002 0.000 0.197 195 D C 2.225 178.557 176.300 0.052 0.000 0.987 195 D CA 1.686 55.707 54.000 0.035 0.000 0.829 195 D CB -0.368 40.449 40.800 0.028 0.000 0.961 195 D HN 0.443 nan 8.370 nan 0.000 0.460 196 A N 0.533 123.389 122.820 0.060 0.000 1.877 196 A HA -0.129 4.192 4.320 0.002 0.000 0.216 196 A C 2.546 180.177 177.584 0.079 0.000 1.186 196 A CA 1.243 53.320 52.037 0.066 0.000 0.620 196 A CB -0.770 18.273 19.000 0.072 0.000 0.822 196 A HN 0.142 nan 8.150 nan 0.000 0.443 197 V N -0.086 119.881 119.914 0.087 0.000 2.295 197 V HA -0.252 3.869 4.120 0.002 0.000 0.246 197 V C 3.078 179.243 176.094 0.118 0.000 1.049 197 V CA 1.969 64.325 62.300 0.092 0.000 1.024 197 V CB -1.263 30.607 31.823 0.078 0.000 0.648 197 V HN 0.621 nan 8.190 nan 0.000 0.447 198 A N -0.082 122.816 122.820 0.131 0.000 1.908 198 A HA -0.256 4.065 4.320 0.002 0.000 0.218 198 A C 2.370 180.109 177.584 0.258 0.000 1.181 198 A CA 2.033 54.203 52.037 0.222 0.000 0.627 198 A CB -0.518 18.555 19.000 0.121 0.000 0.818 198 A HN 0.520 nan 8.150 nan 0.000 0.445 199 R N -0.652 119.936 120.500 0.147 0.000 2.073 199 R HA -0.030 4.311 4.340 0.002 0.000 0.234 199 R C 2.101 178.473 176.300 0.120 0.000 1.134 199 R CA 1.520 57.695 56.100 0.124 0.000 0.952 199 R CB -0.483 29.861 30.300 0.074 0.000 0.850 199 R HN 0.508 nan 8.270 nan 0.000 0.433 200 L N 0.137 121.414 121.223 0.090 0.000 2.109 200 L HA -0.123 4.218 4.340 0.002 0.000 0.207 200 L C 2.401 179.287 176.870 0.027 0.000 1.086 200 L CA 0.806 55.678 54.840 0.053 0.000 0.760 200 L CB -0.407 41.676 42.059 0.039 0.000 0.910 200 L HN 0.047 nan 8.230 nan 0.000 0.437 201 V N -0.381 119.546 119.914 0.022 0.000 2.287 201 V HA -0.293 3.828 4.120 0.002 0.000 0.248 201 V C 2.161 178.077 176.094 -0.297 0.000 1.053 201 V CA 2.061 64.277 62.300 -0.141 0.000 1.027 201 V CB -0.530 31.181 31.823 -0.187 0.000 0.646 201 V HN 0.238 nan 8.190 nan 0.000 0.447 202 F N 0.275 120.238 119.950 0.022 0.000 2.317 202 F HA 0.236 4.765 4.527 0.002 0.000 0.293 202 F C 2.184 177.993 175.800 0.014 0.000 1.085 202 F CA 1.199 59.210 58.000 0.018 0.000 1.390 202 F CB -0.367 38.645 39.000 0.019 0.000 1.077 202 F HN 0.208 nan 8.300 nan 0.000 0.517 203 G N -1.124 107.767 108.800 0.152 0.000 3.079 203 G HA2 0.439 4.400 3.960 0.002 0.000 0.233 203 G HA3 0.439 4.400 3.960 0.002 0.000 0.233 203 G C 0.843 175.771 174.900 0.046 0.000 1.062 203 G CA 0.296 45.449 45.100 0.089 0.000 0.809 203 G HN 0.615 nan 8.290 nan 0.000 0.535 204 G N 0.186 109.005 108.800 0.032 0.000 2.645 204 G HA2 -0.265 3.696 3.960 0.002 0.000 0.246 204 G HA3 -0.265 3.696 3.960 0.002 0.000 0.246 204 G C 0.820 175.731 174.900 0.018 0.000 1.322 204 G CA 0.031 45.139 45.100 0.014 0.000 0.898 204 G HN 0.461 nan 8.290 nan 0.000 0.573 205 L N 0.230 121.458 121.223 0.009 0.000 2.341 205 L HA 0.155 4.496 4.340 0.002 0.000 0.214 205 L C 2.093 178.968 176.870 0.008 0.000 1.115 205 L CA 0.257 55.101 54.840 0.007 0.000 0.820 205 L CB -0.209 41.850 42.059 0.001 0.000 0.944 205 L HN 0.372 nan 8.230 nan 0.000 0.452 206 R N 1.389 121.894 120.500 0.009 0.000 2.590 206 R HA 0.068 4.409 4.340 0.002 0.000 0.274 206 R C 0.398 176.705 176.300 0.011 0.000 1.061 206 R CA 0.069 56.173 56.100 0.008 0.000 1.081 206 R CB 0.769 31.074 30.300 0.007 0.000 0.984 206 R HN 0.057 nan 8.270 nan 0.000 0.448 207 K N 0.000 120.405 120.400 0.008 0.000 2.780 207 K HA 0.000 4.321 4.320 0.002 0.000 0.191 207 K CA 0.000 56.293 56.287 0.009 0.000 0.838 207 K CB 0.000 32.504 32.500 0.006 0.000 1.064 207 K HN 0.000 nan 8.250 nan 0.000 0.543