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 1fx7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNELVDTTEM YLRTIYDLEE EGVTPLRARI AERLDQSGPT VSQTVSRMER DATA SEQUENCE DGLLRVAGDR HLELTEKGRA LAIAVMRKHR LAERLLVDVI GLPWEEVHAE DATA SEQUENCE ACRWEHVMSE DVERRLVKVL NNPTTSPFGN PIPGLDELGV XXXXXXXXXX DATA SEQUENCE LVRLTELPAG SPVAVVVRQL TEHVQGDIDL ITRLKDAGVV PNARVTVETT DATA SEQUENCE PGGGVTIVIP GHENVTLPHE MAHAVKVEKV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 N N 1.638 120.338 118.700 -0.000 0.000 2.427 2 N HA 0.074 4.814 4.740 0.000 0.000 0.269 2 N C 0.368 175.881 175.510 0.005 0.000 1.235 2 N CA 0.515 53.564 53.050 -0.003 0.000 0.934 2 N CB 0.632 39.109 38.487 -0.017 0.000 1.121 2 N HN 0.730 nan 8.380 nan 0.000 0.480 3 E N 3.071 123.279 120.200 0.013 0.000 2.171 3 E HA -0.185 4.165 4.350 0.000 0.000 0.197 3 E C 1.184 177.800 176.600 0.026 0.000 0.997 3 E CA 1.054 57.468 56.400 0.024 0.000 0.810 3 E CB 0.135 29.850 29.700 0.026 0.000 0.738 3 E HN 0.684 nan 8.360 nan 0.000 0.467 4 L N -0.557 120.671 121.223 0.008 0.000 2.492 4 L HA -0.102 4.238 4.340 0.000 0.000 0.223 4 L C 1.711 178.520 176.870 -0.102 0.000 1.132 4 L CA 0.054 54.886 54.840 -0.013 0.000 0.850 4 L CB 0.127 42.180 42.059 -0.010 0.000 0.966 4 L HN -0.101 nan 8.230 nan 0.000 0.454 5 V N -2.046 117.824 119.914 -0.073 0.000 0.542 5 V HA -0.405 3.715 4.120 0.000 0.000 0.092 5 V C 0.356 176.336 176.094 -0.191 0.000 2.107 5 V CA 2.144 64.393 62.300 -0.086 0.000 3.514 5 V CB -0.726 31.119 31.823 0.038 0.000 0.805 5 V HN 0.606 nan 8.190 nan 0.000 0.840 6 D N -0.447 119.684 120.400 -0.449 0.000 2.420 6 D HA 0.453 5.093 4.640 0.000 0.000 0.255 6 D C 0.869 177.012 176.300 -0.261 0.000 1.185 6 D CA 0.567 54.371 54.000 -0.326 0.000 0.904 6 D CB 1.740 42.370 40.800 -0.284 0.000 1.102 6 D HN 0.378 nan 8.370 nan 0.000 0.534 7 T N 1.586 116.064 114.554 -0.127 0.000 2.635 7 T HA -0.148 4.202 4.350 0.000 0.000 0.267 7 T C 1.724 176.417 174.700 -0.013 0.000 1.040 7 T CA 1.899 63.976 62.100 -0.039 0.000 1.156 7 T CB -0.070 68.761 68.868 -0.062 0.000 0.863 7 T HN 0.424 nan 8.240 nan 0.000 0.430 8 T N 2.090 116.591 114.554 -0.088 0.000 2.720 8 T HA -0.118 4.232 4.350 0.000 0.000 0.268 8 T C 1.929 176.657 174.700 0.047 0.000 1.037 8 T CA 1.320 63.380 62.100 -0.066 0.000 1.144 8 T CB -0.335 68.487 68.868 -0.075 0.000 0.864 8 T HN 0.548 nan 8.240 nan 0.000 0.444 9 E N 0.361 120.584 120.200 0.038 0.000 2.153 9 E HA -0.067 4.283 4.350 0.000 0.000 0.194 9 E C 2.151 178.853 176.600 0.170 0.000 0.988 9 E CA 0.802 57.271 56.400 0.115 0.000 0.811 9 E CB -0.112 29.709 29.700 0.201 0.000 0.746 9 E HN 0.308 nan 8.360 nan 0.000 0.466 10 M N -0.455 119.233 119.600 0.147 0.000 2.254 10 M HA -0.097 4.384 4.480 0.000 0.000 0.265 10 M C 1.721 178.122 176.300 0.169 0.000 1.066 10 M CA 1.329 56.731 55.300 0.169 0.000 1.123 10 M CB -0.670 32.002 32.600 0.120 0.000 1.388 10 M HN 0.142 nan 8.290 nan 0.000 0.425 11 Y N 0.625 120.933 120.300 0.013 0.000 2.181 11 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 11 Y C 2.344 178.259 175.900 0.026 0.000 1.146 11 Y CA 1.325 59.433 58.100 0.012 0.000 1.164 11 Y CB -0.883 37.578 38.460 0.002 0.000 0.982 11 Y HN 0.126 nan 8.280 nan 0.000 0.515 12 L N -0.784 120.552 121.223 0.188 0.000 2.017 12 L HA -0.244 4.096 4.340 0.000 0.000 0.208 12 L C 2.671 179.603 176.870 0.104 0.000 1.073 12 L CA 1.497 56.412 54.840 0.124 0.000 0.745 12 L CB -0.516 41.598 42.059 0.093 0.000 0.894 12 L HN 0.091 nan 8.230 nan 0.000 0.432 13 R N -0.466 120.083 120.500 0.081 0.000 2.115 13 R HA -0.121 4.219 4.340 0.000 0.000 0.230 13 R C 2.244 178.585 176.300 0.068 0.000 1.111 13 R CA 1.738 57.866 56.100 0.047 0.000 0.976 13 R CB -0.198 30.102 30.300 -0.000 0.000 0.870 13 R HN 0.340 nan 8.270 nan 0.000 0.445 14 T N 1.192 115.766 114.554 0.034 0.000 2.746 14 T HA -0.116 4.234 4.350 0.000 0.000 0.267 14 T C 1.825 176.521 174.700 -0.007 0.000 1.039 14 T CA 1.282 63.372 62.100 -0.016 0.000 1.142 14 T CB -0.096 68.715 68.868 -0.095 0.000 0.866 14 T HN 0.190 nan 8.240 nan 0.000 0.444 15 I N -0.291 120.294 120.570 0.026 0.000 2.226 15 I HA -0.163 4.007 4.170 0.000 0.000 0.245 15 I C 2.242 178.397 176.117 0.063 0.000 1.100 15 I CA 1.366 62.685 61.300 0.032 0.000 1.374 15 I CB -0.334 37.700 38.000 0.056 0.000 1.057 15 I HN 0.209 nan 8.210 nan 0.000 0.413 16 Y N 1.944 122.232 120.300 -0.020 0.000 2.181 16 Y HA -0.308 4.242 4.550 0.000 0.000 0.288 16 Y C 2.201 178.079 175.900 -0.037 0.000 1.146 16 Y CA 1.788 59.877 58.100 -0.019 0.000 1.164 16 Y CB -0.236 38.218 38.460 -0.009 0.000 0.982 16 Y HN 0.200 nan 8.280 nan 0.000 0.515 17 D N 0.182 120.676 120.400 0.156 0.000 2.104 17 D HA -0.215 4.425 4.640 0.000 0.000 0.194 17 D C 2.297 178.563 176.300 -0.056 0.000 0.994 17 D CA 1.809 55.837 54.000 0.048 0.000 0.830 17 D CB -0.581 40.223 40.800 0.005 0.000 0.959 17 D HN 0.387 nan 8.370 nan 0.000 0.452 18 L N 0.801 121.974 121.223 -0.083 0.000 2.079 18 L HA -0.181 4.159 4.340 0.000 0.000 0.210 18 L C 2.324 179.115 176.870 -0.131 0.000 1.081 18 L CA 1.229 55.990 54.840 -0.131 0.000 0.752 18 L CB -0.375 41.609 42.059 -0.124 0.000 0.896 18 L HN 0.042 nan 8.230 nan 0.000 0.433 19 E N -0.188 119.933 120.200 -0.132 0.000 2.106 19 E HA -0.217 4.133 4.350 0.000 0.000 0.192 19 E C 2.073 178.568 176.600 -0.176 0.000 0.984 19 E CA 0.939 57.241 56.400 -0.163 0.000 0.806 19 E CB -0.026 29.547 29.700 -0.212 0.000 0.750 19 E HN 0.512 nan 8.360 nan 0.000 0.458 20 E N 0.655 120.742 120.200 -0.189 0.000 2.204 20 E HA -0.174 4.176 4.350 0.000 0.000 0.194 20 E C 1.592 178.154 176.600 -0.064 0.000 0.989 20 E CA 0.757 57.080 56.400 -0.129 0.000 0.824 20 E CB 0.076 29.730 29.700 -0.077 0.000 0.756 20 E HN 0.300 nan 8.360 nan 0.000 0.477 21 E N -0.627 119.531 120.200 -0.070 0.000 2.435 21 E HA 0.015 4.365 4.350 0.000 0.000 0.195 21 E C 0.867 177.460 176.600 -0.011 0.000 1.029 21 E CA 0.351 56.726 56.400 -0.040 0.000 0.865 21 E CB 0.388 30.017 29.700 -0.118 0.000 0.833 21 E HN 0.310 nan 8.360 nan 0.000 0.510 22 G N 1.534 110.299 108.800 -0.059 0.000 2.212 22 G HA2 -0.244 3.716 3.960 0.000 0.000 0.255 22 G HA3 -0.244 3.716 3.960 0.000 0.000 0.255 22 G C -0.134 174.689 174.900 -0.127 0.000 1.062 22 G CA 0.398 45.481 45.100 -0.030 0.000 0.815 22 G HN 0.262 nan 8.290 nan 0.000 0.497 23 V N -0.551 119.230 119.914 -0.222 0.000 3.113 23 V HA 0.923 5.043 4.120 0.000 0.000 0.316 23 V C 0.748 176.748 176.094 -0.157 0.000 1.125 23 V CA 0.290 62.426 62.300 -0.274 0.000 1.026 23 V CB 2.175 33.756 31.823 -0.403 0.000 1.080 23 V HN 1.094 nan 8.190 nan 0.000 0.444 24 T N 3.655 118.137 114.554 -0.121 0.000 2.749 24 T HA 0.532 4.882 4.350 0.000 0.000 0.295 24 T C -2.688 171.981 174.700 -0.052 0.000 0.936 24 T CA -1.582 60.474 62.100 -0.073 0.000 1.060 24 T CB 1.105 69.939 68.868 -0.057 0.000 0.904 24 T HN 0.588 nan 8.240 nan 0.000 0.500 25 P HA 0.322 nan 4.420 nan 0.000 0.264 25 P C -0.886 176.419 177.300 0.009 0.000 1.229 25 P CA -0.016 63.074 63.100 -0.017 0.000 0.780 25 P CB 0.147 31.851 31.700 0.007 0.000 0.808 26 L N 3.184 124.393 121.223 -0.023 0.000 2.371 26 L HA 0.442 4.782 4.340 0.000 0.000 0.262 26 L C 1.697 178.545 176.870 -0.036 0.000 1.006 26 L CA -0.979 53.852 54.840 -0.015 0.000 0.818 26 L CB 2.252 44.300 42.059 -0.018 0.000 1.354 26 L HN 0.193 nan 8.230 nan 0.000 0.415 27 R N 0.858 121.346 120.500 -0.021 0.000 2.127 27 R HA -0.150 4.190 4.340 0.000 0.000 0.238 27 R C 1.941 178.217 176.300 -0.040 0.000 1.134 27 R CA 1.604 57.690 56.100 -0.024 0.000 0.975 27 R CB -0.231 30.072 30.300 0.005 0.000 0.865 27 R HN 0.827 nan 8.270 nan 0.000 0.447 28 A N 1.045 123.845 122.820 -0.033 0.000 1.933 28 A HA -0.153 4.167 4.320 0.000 0.000 0.218 28 A C 1.933 179.483 177.584 -0.056 0.000 1.175 28 A CA 1.183 53.199 52.037 -0.035 0.000 0.628 28 A CB -0.208 18.777 19.000 -0.025 0.000 0.814 28 A HN 0.082 nan 8.150 nan 0.000 0.444 29 R N -0.180 120.275 120.500 -0.075 0.000 2.090 29 R HA 0.066 4.407 4.340 0.000 0.000 0.228 29 R C 1.947 178.170 176.300 -0.127 0.000 1.110 29 R CA 1.151 57.188 56.100 -0.105 0.000 0.973 29 R CB -1.017 29.204 30.300 -0.130 0.000 0.869 29 R HN 0.662 nan 8.270 nan 0.000 0.440 30 I N 0.693 121.171 120.570 -0.153 0.000 2.179 30 I HA -0.261 3.909 4.170 0.000 0.000 0.242 30 I C 2.437 178.435 176.117 -0.200 0.000 1.088 30 I CA 1.458 62.610 61.300 -0.246 0.000 1.357 30 I CB -0.507 37.260 38.000 -0.388 0.000 1.051 30 I HN 0.077 nan 8.210 nan 0.000 0.409 31 A N 0.598 123.345 122.820 -0.122 0.000 1.908 31 A HA -0.256 4.065 4.320 0.000 0.000 0.218 31 A C 2.199 179.755 177.584 -0.047 0.000 1.181 31 A CA 1.992 53.991 52.037 -0.064 0.000 0.627 31 A CB -0.636 18.346 19.000 -0.030 0.000 0.818 31 A HN 0.476 nan 8.150 nan 0.000 0.445 32 E N -0.708 119.464 120.200 -0.046 0.000 2.028 32 E HA -0.157 4.194 4.350 0.000 0.000 0.191 32 E C 2.358 178.949 176.600 -0.014 0.000 0.988 32 E CA 1.221 57.608 56.400 -0.023 0.000 0.799 32 E CB -0.162 29.527 29.700 -0.019 0.000 0.755 32 E HN 0.543 nan 8.360 nan 0.000 0.447 33 R N 0.240 120.720 120.500 -0.032 0.000 2.115 33 R HA 0.024 4.364 4.340 0.000 0.000 0.226 33 R C 1.890 178.181 176.300 -0.015 0.000 1.100 33 R CA 0.743 56.838 56.100 -0.007 0.000 0.980 33 R CB 0.032 30.313 30.300 -0.032 0.000 0.875 33 R HN 0.162 nan 8.270 nan 0.000 0.445 34 L N 0.379 121.571 121.223 -0.052 0.000 2.667 34 L HA 0.129 4.469 4.340 0.000 0.000 0.232 34 L C -0.215 176.653 176.870 -0.004 0.000 1.138 34 L CA -0.246 54.573 54.840 -0.034 0.000 0.921 34 L CB -0.040 41.967 42.059 -0.086 0.000 1.180 34 L HN 0.148 nan 8.230 nan 0.000 0.487 35 D N 2.073 122.471 120.400 -0.004 0.000 2.812 35 D HA -0.215 4.425 4.640 0.000 0.000 0.237 35 D C -0.088 176.222 176.300 0.017 0.000 1.162 35 D CA 0.948 54.952 54.000 0.008 0.000 0.740 35 D CB -0.385 40.424 40.800 0.015 0.000 1.000 35 D HN 0.421 nan 8.370 nan 0.000 0.416 36 Q N -0.121 119.688 119.800 0.015 0.000 2.389 36 Q HA 0.496 4.836 4.340 0.000 0.000 0.277 36 Q C 0.111 176.128 176.000 0.028 0.000 1.082 36 Q CA -0.758 55.066 55.803 0.036 0.000 0.810 36 Q CB 1.826 30.611 28.738 0.078 0.000 1.374 36 Q HN 0.357 nan 8.270 nan 0.000 0.422 37 S N -0.046 115.673 115.700 0.032 0.000 2.596 37 S HA 0.183 4.653 4.470 0.000 0.000 0.260 37 S C 1.166 175.783 174.600 0.029 0.000 1.336 37 S CA 0.010 58.224 58.200 0.024 0.000 0.993 37 S CB 0.802 64.015 63.200 0.022 0.000 0.923 37 S HN 0.843 nan 8.310 nan 0.000 0.567 38 G N 1.366 110.178 108.800 0.020 0.000 2.480 38 G HA2 -0.096 3.864 3.960 0.000 0.000 0.216 38 G HA3 -0.096 3.864 3.960 0.000 0.000 0.216 38 G C -0.969 173.948 174.900 0.028 0.000 1.200 38 G CA 0.891 46.003 45.100 0.020 0.000 0.782 38 G HN 0.660 nan 8.290 nan 0.000 0.554 39 P HA -0.090 nan 4.420 nan 0.000 0.215 39 P C 2.100 179.418 177.300 0.030 0.000 1.157 39 P CA 2.029 65.142 63.100 0.021 0.000 0.874 39 P CB -0.337 31.372 31.700 0.015 0.000 0.790 40 T N -0.291 114.285 114.554 0.038 0.000 2.708 40 T HA -0.145 4.205 4.350 0.000 0.000 0.266 40 T C 1.811 176.566 174.700 0.092 0.000 1.037 40 T CA 1.825 63.955 62.100 0.050 0.000 1.146 40 T CB -1.155 67.746 68.868 0.056 0.000 0.865 40 T HN 0.055 nan 8.240 nan 0.000 0.435 41 V N 0.271 120.262 119.914 0.128 0.000 2.427 41 V HA -0.079 4.041 4.120 0.000 0.000 0.248 41 V C 2.468 178.656 176.094 0.156 0.000 1.051 41 V CA 2.295 64.732 62.300 0.229 0.000 1.048 41 V CB -0.962 30.962 31.823 0.168 0.000 0.666 41 V HN 0.448 nan 8.190 nan 0.000 0.456 42 S N 0.029 115.777 115.700 0.080 0.000 2.356 42 S HA -0.293 4.177 4.470 0.000 0.000 0.223 42 S C 2.087 176.706 174.600 0.031 0.000 1.032 42 S CA 2.269 60.499 58.200 0.050 0.000 1.005 42 S CB -0.425 62.791 63.200 0.028 0.000 0.867 42 S HN 0.840 nan 8.310 nan 0.000 0.449 43 Q N -0.201 119.610 119.800 0.019 0.000 2.096 43 Q HA -0.092 4.248 4.340 0.000 0.000 0.204 43 Q C 2.346 178.325 176.000 -0.036 0.000 0.982 43 Q CA 1.996 57.794 55.803 -0.008 0.000 0.850 43 Q CB -0.567 28.164 28.738 -0.013 0.000 0.901 43 Q HN 0.504 nan 8.270 nan 0.000 0.422 44 T N 0.521 115.041 114.554 -0.057 0.000 2.777 44 T HA -0.102 4.248 4.350 0.000 0.000 0.266 44 T C 2.046 176.656 174.700 -0.150 0.000 1.040 44 T CA 1.170 63.156 62.100 -0.190 0.000 1.141 44 T CB -0.220 68.378 68.868 -0.451 0.000 0.868 44 T HN 0.041 nan 8.240 nan 0.000 0.444 45 V N 1.515 121.423 119.914 -0.010 0.000 2.343 45 V HA -0.177 3.944 4.120 0.000 0.000 0.247 45 V C 2.705 178.797 176.094 -0.002 0.000 1.051 45 V CA 1.787 64.111 62.300 0.040 0.000 1.036 45 V CB -0.751 31.133 31.823 0.101 0.000 0.654 45 V HN 0.439 nan 8.190 nan 0.000 0.451 46 S N -0.763 114.931 115.700 -0.009 0.000 2.368 46 S HA -0.232 4.238 4.470 0.000 0.000 0.225 46 S C 2.106 176.689 174.600 -0.028 0.000 1.030 46 S CA 1.771 59.962 58.200 -0.016 0.000 0.999 46 S CB -0.356 62.836 63.200 -0.013 0.000 0.844 46 S HN 0.534 nan 8.310 nan 0.000 0.459 47 R N 0.768 121.241 120.500 -0.046 0.000 2.081 47 R HA 0.028 4.369 4.340 0.000 0.000 0.235 47 R C 2.289 178.558 176.300 -0.052 0.000 1.131 47 R CA 1.371 57.438 56.100 -0.054 0.000 0.960 47 R CB -0.225 30.029 30.300 -0.077 0.000 0.856 47 R HN 0.383 nan 8.270 nan 0.000 0.436 48 M N -0.234 119.331 119.600 -0.060 0.000 2.175 48 M HA -0.142 4.338 4.480 0.000 0.000 0.264 48 M C 2.207 178.496 176.300 -0.019 0.000 1.063 48 M CA 1.601 56.876 55.300 -0.041 0.000 1.119 48 M CB -0.243 32.336 32.600 -0.034 0.000 1.377 48 M HN 0.258 nan 8.290 nan 0.000 0.415 49 E N 0.801 120.991 120.200 -0.015 0.000 2.051 49 E HA -0.186 4.164 4.350 0.000 0.000 0.192 49 E C 2.098 178.689 176.600 -0.014 0.000 0.991 49 E CA 1.117 57.510 56.400 -0.012 0.000 0.799 49 E CB 0.125 29.817 29.700 -0.013 0.000 0.748 49 E HN 0.410 nan 8.360 nan 0.000 0.449 50 R N 0.400 120.890 120.500 -0.018 0.000 2.091 50 R HA -0.126 4.215 4.340 0.000 0.000 0.238 50 R C 1.286 177.577 176.300 -0.015 0.000 1.136 50 R CA 1.442 57.532 56.100 -0.017 0.000 0.959 50 R CB -0.185 30.103 30.300 -0.020 0.000 0.856 50 R HN 0.226 nan 8.270 nan 0.000 0.437 51 D N -0.593 119.796 120.400 -0.018 0.000 2.324 51 D HA 0.060 4.700 4.640 0.000 0.000 0.235 51 D C 0.858 177.153 176.300 -0.009 0.000 1.095 51 D CA 0.705 54.696 54.000 -0.015 0.000 0.871 51 D CB 0.318 41.105 40.800 -0.022 0.000 0.906 51 D HN 0.449 nan 8.370 nan 0.000 0.522 52 G N 0.842 109.638 108.800 -0.006 0.000 2.176 52 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 52 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 52 G C 0.929 175.832 174.900 0.004 0.000 1.024 52 G CA 0.321 45.420 45.100 -0.001 0.000 0.755 52 G HN 0.424 nan 8.290 nan 0.000 0.507 53 L N -1.605 119.621 121.223 0.005 0.000 2.357 53 L HA 0.463 4.803 4.340 0.000 0.000 0.211 53 L C 1.389 178.272 176.870 0.022 0.000 1.075 53 L CA 0.604 55.452 54.840 0.015 0.000 0.830 53 L CB 0.023 42.090 42.059 0.013 0.000 0.996 53 L HN 0.222 nan 8.230 nan 0.000 0.467 54 L N -0.960 120.272 121.223 0.015 0.000 2.327 54 L HA 0.532 4.872 4.340 0.000 0.000 0.258 54 L C -0.678 176.189 176.870 -0.005 0.000 1.024 54 L CA -0.761 54.087 54.840 0.015 0.000 0.825 54 L CB 2.442 44.515 42.059 0.023 0.000 1.386 54 L HN -0.119 nan 8.230 nan 0.000 0.417 55 R N 0.359 120.846 120.500 -0.022 0.000 2.502 55 R HA 0.613 4.953 4.340 0.000 0.000 0.300 55 R C -1.592 174.651 176.300 -0.095 0.000 0.984 55 R CA -0.441 55.631 56.100 -0.047 0.000 0.882 55 R CB 1.999 32.274 30.300 -0.041 0.000 1.180 55 R HN 0.364 nan 8.270 nan 0.000 0.444 56 V N 3.815 123.676 119.914 -0.089 0.000 2.407 56 V HA 0.621 4.741 4.120 0.000 0.000 0.278 56 V C 0.358 176.363 176.094 -0.149 0.000 1.037 56 V CA -0.598 61.630 62.300 -0.120 0.000 0.900 56 V CB 1.340 33.124 31.823 -0.066 0.000 0.983 56 V HN 0.934 nan 8.190 nan 0.000 0.459 57 A N 3.631 126.304 122.820 -0.244 0.000 2.264 57 A HA 0.704 5.024 4.320 0.000 0.000 0.304 57 A C 1.528 179.067 177.584 -0.076 0.000 1.100 57 A CA 0.163 52.091 52.037 -0.183 0.000 0.839 57 A CB 0.717 19.537 19.000 -0.300 0.000 1.121 57 A HN 0.999 nan 8.150 nan 0.000 0.496 58 G N 0.170 108.955 108.800 -0.026 0.000 2.442 58 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 58 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 58 G C 0.719 175.627 174.900 0.014 0.000 1.141 58 G CA 1.497 46.595 45.100 -0.002 0.000 0.763 58 G HN 0.894 nan 8.290 nan 0.000 0.554 59 D N -1.284 119.142 120.400 0.044 0.000 2.363 59 D HA 0.085 4.726 4.640 0.000 0.000 0.226 59 D C 1.476 177.815 176.300 0.065 0.000 1.020 59 D CA -0.103 53.937 54.000 0.065 0.000 0.892 59 D CB -0.083 40.780 40.800 0.105 0.000 0.900 59 D HN 0.391 nan 8.370 nan 0.000 0.531 60 R N -1.509 119.008 120.500 0.028 0.000 3.224 60 R HA -0.165 4.175 4.340 0.000 0.000 0.473 60 R C 0.246 176.554 176.300 0.013 0.000 0.599 60 R CA 1.094 57.200 56.100 0.010 0.000 1.436 60 R CB -2.115 28.198 30.300 0.022 0.000 2.091 60 R HN 0.696 nan 8.270 nan 0.000 0.386 61 H N 2.536 121.600 119.070 -0.010 0.000 2.707 61 H HA 0.322 4.878 4.556 0.000 0.000 0.359 61 H C -0.125 175.198 175.328 -0.008 0.000 1.113 61 H CA 0.197 56.236 56.048 -0.015 0.000 1.422 61 H CB 0.582 30.333 29.762 -0.019 0.000 1.443 61 H HN 0.149 nan 8.280 nan 0.000 0.591 62 L N 2.563 123.777 121.223 -0.015 0.000 2.309 62 L HA 0.391 4.731 4.340 0.000 0.000 0.282 62 L C 0.308 177.187 176.870 0.015 0.000 1.036 62 L CA -0.505 54.300 54.840 -0.057 0.000 0.806 62 L CB 1.436 43.494 42.059 -0.001 0.000 1.220 62 L HN 0.666 nan 8.230 nan 0.000 0.429 63 E N 2.521 122.704 120.200 -0.029 0.000 2.336 63 E HA 0.567 4.918 4.350 0.000 0.000 0.267 63 E C -1.304 175.314 176.600 0.030 0.000 0.906 63 E CA -0.903 55.519 56.400 0.036 0.000 0.781 63 E CB 2.927 32.655 29.700 0.047 0.000 1.261 63 E HN 0.399 nan 8.360 nan 0.000 0.436 64 L N 1.928 123.180 121.223 0.049 0.000 2.312 64 L HA 0.302 4.642 4.340 0.000 0.000 0.281 64 L C 0.847 177.743 176.870 0.043 0.000 1.070 64 L CA -0.527 54.346 54.840 0.054 0.000 0.805 64 L CB 1.128 43.236 42.059 0.081 0.000 1.174 64 L HN 0.692 nan 8.230 nan 0.000 0.434 65 T N -1.818 112.756 114.554 0.035 0.000 2.732 65 T HA 0.049 4.399 4.350 0.000 0.000 0.287 65 T C 0.923 175.644 174.700 0.035 0.000 0.993 65 T CA -0.452 61.665 62.100 0.028 0.000 0.966 65 T CB 1.010 69.890 68.868 0.019 0.000 1.047 65 T HN 0.606 nan 8.240 nan 0.000 0.527 66 E N 0.075 120.293 120.200 0.030 0.000 2.110 66 E HA -0.099 4.251 4.350 0.000 0.000 0.193 66 E C 2.134 178.753 176.600 0.032 0.000 0.988 66 E CA 1.379 57.799 56.400 0.032 0.000 0.804 66 E CB -0.214 29.502 29.700 0.026 0.000 0.745 66 E HN 0.731 nan 8.360 nan 0.000 0.458 67 K N -0.745 119.671 120.400 0.026 0.000 2.026 67 K HA -0.097 4.223 4.320 0.000 0.000 0.208 67 K C 2.108 178.725 176.600 0.028 0.000 1.048 67 K CA 1.502 57.803 56.287 0.023 0.000 0.929 67 K CB -0.511 31.998 32.500 0.016 0.000 0.713 67 K HN 0.237 nan 8.250 nan 0.000 0.439 68 G N 0.995 109.815 108.800 0.033 0.000 2.422 68 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 68 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 68 G C 1.563 176.497 174.900 0.056 0.000 1.140 68 G CA 0.696 45.821 45.100 0.041 0.000 0.775 68 G HN 0.353 nan 8.290 nan 0.000 0.545 69 R N 0.462 121.001 120.500 0.065 0.000 2.075 69 R HA 0.127 4.467 4.340 0.000 0.000 0.232 69 R C 2.796 179.139 176.300 0.072 0.000 1.126 69 R CA 1.418 57.575 56.100 0.095 0.000 0.963 69 R CB -0.385 29.974 30.300 0.098 0.000 0.858 69 R HN 0.225 nan 8.270 nan 0.000 0.435 70 A N 1.054 123.903 122.820 0.048 0.000 1.933 70 A HA -0.111 4.209 4.320 0.000 0.000 0.218 70 A C 2.157 179.748 177.584 0.012 0.000 1.175 70 A CA 1.240 53.295 52.037 0.030 0.000 0.628 70 A CB -0.481 18.534 19.000 0.026 0.000 0.814 70 A HN 0.358 nan 8.150 nan 0.000 0.444 71 L N -1.026 120.206 121.223 0.015 0.000 2.072 71 L HA -0.120 4.220 4.340 0.000 0.000 0.205 71 L C 3.091 179.953 176.870 -0.013 0.000 1.079 71 L CA 0.893 55.738 54.840 0.008 0.000 0.752 71 L CB -0.609 41.461 42.059 0.019 0.000 0.906 71 L HN 0.418 nan 8.230 nan 0.000 0.436 72 A N 0.607 123.417 122.820 -0.015 0.000 1.877 72 A HA -0.196 4.124 4.320 0.000 0.000 0.216 72 A C 2.228 179.660 177.584 -0.255 0.000 1.186 72 A CA 1.609 53.596 52.037 -0.083 0.000 0.620 72 A CB -0.703 18.302 19.000 0.008 0.000 0.822 72 A HN 0.324 nan 8.150 nan 0.000 0.443 73 I N -0.210 120.232 120.570 -0.212 0.000 2.208 73 I HA -0.314 3.856 4.170 0.000 0.000 0.245 73 I C 2.967 178.994 176.117 -0.150 0.000 1.097 73 I CA 1.133 62.290 61.300 -0.238 0.000 1.363 73 I CB -0.293 37.673 38.000 -0.057 0.000 1.051 73 I HN 0.369 nan 8.210 nan 0.000 0.413 74 A N 0.214 122.987 122.820 -0.078 0.000 1.902 74 A HA -0.152 4.168 4.320 0.000 0.000 0.217 74 A C 2.412 179.968 177.584 -0.046 0.000 1.181 74 A CA 1.816 53.828 52.037 -0.041 0.000 0.623 74 A CB -0.925 18.066 19.000 -0.014 0.000 0.818 74 A HN 0.253 nan 8.150 nan 0.000 0.443 75 V N -0.715 119.163 119.914 -0.060 0.000 2.358 75 V HA -0.269 3.852 4.120 0.000 0.000 0.246 75 V C 2.558 178.610 176.094 -0.070 0.000 1.047 75 V CA 2.294 64.564 62.300 -0.049 0.000 1.035 75 V CB -0.665 31.143 31.823 -0.025 0.000 0.658 75 V HN 0.657 nan 8.190 nan 0.000 0.452 76 M N 0.126 119.632 119.600 -0.156 0.000 2.213 76 M HA -0.119 4.361 4.480 0.000 0.000 0.263 76 M C 2.174 178.458 176.300 -0.027 0.000 1.062 76 M CA 1.743 56.954 55.300 -0.149 0.000 1.105 76 M CB -0.631 31.743 32.600 -0.377 0.000 1.385 76 M HN 0.177 nan 8.290 nan 0.000 0.417 77 R N -0.173 120.302 120.500 -0.042 0.000 2.075 77 R HA -0.158 4.182 4.340 0.000 0.000 0.232 77 R C 2.003 178.321 176.300 0.029 0.000 1.126 77 R CA 1.806 57.908 56.100 0.003 0.000 0.963 77 R CB -0.115 30.181 30.300 -0.006 0.000 0.858 77 R HN 0.364 nan 8.270 nan 0.000 0.435 78 K N -1.145 119.268 120.400 0.022 0.000 2.057 78 K HA -0.202 4.118 4.320 0.000 0.000 0.206 78 K C 2.066 178.692 176.600 0.044 0.000 1.050 78 K CA 1.753 58.059 56.287 0.031 0.000 0.935 78 K CB -0.347 32.163 32.500 0.017 0.000 0.715 78 K HN 0.324 nan 8.250 nan 0.000 0.439 79 H N 1.019 120.057 119.070 -0.053 0.000 2.290 79 H HA -0.055 4.501 4.556 0.001 0.000 0.298 79 H C 1.890 177.204 175.328 -0.024 0.000 1.087 79 H CA 1.894 57.904 56.048 -0.063 0.000 1.291 79 H CB 0.258 29.974 29.762 -0.077 0.000 1.369 79 H HN 0.033 nan 8.280 nan 0.000 0.492 80 R N -0.389 120.196 120.500 0.141 0.000 2.115 80 R HA -0.006 4.334 4.340 0.000 0.000 0.226 80 R C 2.458 178.780 176.300 0.037 0.000 1.100 80 R CA 1.069 57.234 56.100 0.109 0.000 0.980 80 R CB -0.017 30.371 30.300 0.146 0.000 0.875 80 R HN 0.342 nan 8.270 nan 0.000 0.445 81 L N 0.044 121.285 121.223 0.030 0.000 2.109 81 L HA -0.071 4.270 4.340 0.000 0.000 0.207 81 L C 2.596 179.470 176.870 0.007 0.000 1.086 81 L CA 1.004 55.859 54.840 0.025 0.000 0.760 81 L CB -0.427 41.653 42.059 0.036 0.000 0.910 81 L HN 0.208 nan 8.230 nan 0.000 0.437 82 A N -0.106 122.703 122.820 -0.019 0.000 1.898 82 A HA -0.203 4.117 4.320 0.000 0.000 0.216 82 A C 2.152 179.627 177.584 -0.183 0.000 1.181 82 A CA 1.486 53.493 52.037 -0.049 0.000 0.620 82 A CB -0.364 18.607 19.000 -0.048 0.000 0.819 82 A HN 0.423 nan 8.150 nan 0.000 0.442 83 E N -0.637 119.440 120.200 -0.204 0.000 2.077 83 E HA -0.174 4.176 4.350 0.000 0.000 0.193 83 E C 2.309 178.858 176.600 -0.085 0.000 0.989 83 E CA 0.838 57.136 56.400 -0.169 0.000 0.800 83 E CB -0.128 29.524 29.700 -0.080 0.000 0.746 83 E HN 0.315 nan 8.360 nan 0.000 0.452 84 R N 0.559 121.037 120.500 -0.037 0.000 2.081 84 R HA -0.127 4.214 4.340 0.000 0.000 0.235 84 R C 2.468 178.760 176.300 -0.013 0.000 1.131 84 R CA 0.683 56.778 56.100 -0.010 0.000 0.960 84 R CB -0.867 29.440 30.300 0.012 0.000 0.856 84 R HN 0.204 nan 8.270 nan 0.000 0.436 85 L N 1.079 122.294 121.223 -0.013 0.000 2.017 85 L HA -0.129 4.211 4.340 0.000 0.000 0.208 85 L C 2.190 179.045 176.870 -0.026 0.000 1.073 85 L CA 1.607 56.452 54.840 0.008 0.000 0.745 85 L CB -0.586 41.510 42.059 0.061 0.000 0.894 85 L HN 0.069 nan 8.230 nan 0.000 0.432 86 L N -1.615 119.545 121.223 -0.106 0.000 2.046 86 L HA -0.217 4.123 4.340 0.000 0.000 0.208 86 L C 2.367 179.194 176.870 -0.072 0.000 1.077 86 L CA 1.223 55.973 54.840 -0.150 0.000 0.747 86 L CB -0.625 41.252 42.059 -0.304 0.000 0.896 86 L HN 0.157 nan 8.230 nan 0.000 0.432 87 V N -0.524 119.364 119.914 -0.044 0.000 2.273 87 V HA -0.221 3.899 4.120 0.000 0.000 0.242 87 V C 1.939 178.037 176.094 0.006 0.000 1.035 87 V CA 1.884 64.187 62.300 0.006 0.000 1.013 87 V CB -0.404 31.447 31.823 0.046 0.000 0.652 87 V HN 0.388 nan 8.190 nan 0.000 0.452 88 D N -0.516 119.885 120.400 0.002 0.000 2.194 88 D HA -0.042 4.598 4.640 0.000 0.000 0.204 88 D C 1.888 178.191 176.300 0.005 0.000 0.964 88 D CA 0.973 54.975 54.000 0.003 0.000 0.846 88 D CB 0.194 40.996 40.800 0.005 0.000 0.962 88 D HN 0.338 nan 8.370 nan 0.000 0.490 89 V N 0.126 120.045 119.914 0.009 0.000 2.806 89 V HA 0.100 4.220 4.120 0.000 0.000 0.239 89 V C 2.217 178.322 176.094 0.020 0.000 1.113 89 V CA 0.204 62.514 62.300 0.017 0.000 1.137 89 V CB 0.232 32.071 31.823 0.027 0.000 0.865 89 V HN 0.042 nan 8.190 nan 0.000 0.482 90 I N 1.012 121.594 120.570 0.019 0.000 2.617 90 I HA 0.111 4.281 4.170 0.000 0.000 0.256 90 I C 1.815 177.939 176.117 0.012 0.000 1.167 90 I CA 1.279 62.593 61.300 0.023 0.000 1.469 90 I CB -0.340 37.677 38.000 0.029 0.000 1.098 90 I HN 0.549 nan 8.210 nan 0.000 0.436 91 G N 1.674 110.476 108.800 0.004 0.000 2.137 91 G HA2 -0.266 3.695 3.960 0.000 0.000 0.237 91 G HA3 -0.266 3.695 3.960 0.000 0.000 0.237 91 G C 0.028 174.933 174.900 0.007 0.000 1.002 91 G CA -0.182 44.921 45.100 0.006 0.000 0.702 91 G HN 0.218 nan 8.290 nan 0.000 0.515 92 L N 1.214 122.433 121.223 -0.007 0.000 2.426 92 L HA 0.581 4.921 4.340 0.000 0.000 0.271 92 L C -1.503 175.380 176.870 0.022 0.000 1.169 92 L CA -1.623 53.212 54.840 -0.009 0.000 0.836 92 L CB 0.243 42.269 42.059 -0.055 0.000 1.112 92 L HN -0.032 nan 8.230 nan 0.000 0.465 93 P HA -0.104 nan 4.420 nan 0.000 0.265 93 P C -0.248 177.139 177.300 0.145 0.000 1.187 93 P CA 0.246 63.400 63.100 0.090 0.000 0.766 93 P CB 0.247 31.992 31.700 0.076 0.000 0.820 94 W N 4.377 125.659 121.300 -0.031 0.000 2.302 94 W HA -0.254 4.406 4.660 0.000 0.000 0.320 94 W C 1.970 178.555 176.519 0.110 0.000 1.241 94 W CA 2.253 59.574 57.345 -0.039 0.000 1.264 94 W CB -0.406 28.993 29.460 -0.102 0.000 1.154 94 W HN 0.467 nan 8.180 nan 0.000 0.483 95 E N 0.111 120.469 120.200 0.264 0.000 2.472 95 E HA -0.182 4.168 4.350 0.000 0.000 0.200 95 E C 1.059 177.702 176.600 0.072 0.000 1.046 95 E CA 1.550 58.039 56.400 0.149 0.000 0.871 95 E CB -0.559 29.246 29.700 0.175 0.000 0.806 95 E HN 0.538 nan 8.360 nan 0.000 0.533 96 E N 0.459 120.694 120.200 0.058 0.000 2.473 96 E HA 0.005 4.355 4.350 0.000 0.000 0.204 96 E C 2.034 178.612 176.600 -0.036 0.000 0.994 96 E CA 0.541 56.948 56.400 0.011 0.000 0.945 96 E CB 0.779 30.482 29.700 0.006 0.000 0.990 96 E HN 0.237 nan 8.360 nan 0.000 0.493 97 V N -0.995 118.900 119.914 -0.033 0.000 2.667 97 V HA -0.196 3.924 4.120 0.000 0.000 0.252 97 V C 2.187 178.187 176.094 -0.156 0.000 1.065 97 V CA 1.909 64.133 62.300 -0.126 0.000 1.083 97 V CB -0.563 31.188 31.823 -0.120 0.000 0.692 97 V HN 0.213 nan 8.190 nan 0.000 0.468 98 H N 1.677 120.671 119.070 -0.127 0.000 2.293 98 H HA 0.020 4.576 4.556 0.000 0.000 0.300 98 H C 2.243 177.513 175.328 -0.097 0.000 1.082 98 H CA 2.455 58.425 56.048 -0.131 0.000 1.308 98 H CB -0.419 29.225 29.762 -0.197 0.000 1.375 98 H HN 0.466 nan 8.280 nan 0.000 0.495 99 A N 0.234 122.965 122.820 -0.148 0.000 1.902 99 A HA -0.206 4.115 4.320 0.000 0.000 0.217 99 A C 2.337 179.804 177.584 -0.195 0.000 1.181 99 A CA 1.937 53.886 52.037 -0.147 0.000 0.623 99 A CB -0.651 18.330 19.000 -0.032 0.000 0.818 99 A HN 0.598 nan 8.150 nan 0.000 0.443 100 E N 0.056 120.111 120.200 -0.243 0.000 2.031 100 E HA -0.071 4.279 4.350 0.000 0.000 0.193 100 E C 2.073 178.374 176.600 -0.499 0.000 0.994 100 E CA 1.610 57.799 56.400 -0.352 0.000 0.800 100 E CB -0.450 28.955 29.700 -0.491 0.000 0.752 100 E HN 0.474 nan 8.360 nan 0.000 0.447 101 A N -0.038 122.433 122.820 -0.582 0.000 1.972 101 A HA -0.211 4.110 4.320 0.000 0.000 0.219 101 A C 2.526 179.902 177.584 -0.346 0.000 1.169 101 A CA 1.451 53.134 52.037 -0.591 0.000 0.635 101 A CB -1.208 17.252 19.000 -0.900 0.000 0.810 101 A HN 0.553 nan 8.150 nan 0.000 0.446 102 C N -0.624 118.513 119.300 -0.271 0.000 2.419 102 C HA -0.034 4.426 4.460 0.000 0.000 0.281 102 C C 2.887 177.882 174.990 0.008 0.000 1.336 102 C CA 1.138 60.111 59.018 -0.075 0.000 1.770 102 C CB -1.289 26.367 27.740 -0.140 0.000 1.929 102 C HN 0.631 nan 8.230 nan 0.000 0.509 103 R N -1.226 119.312 120.500 0.063 0.000 2.080 103 R HA -0.031 4.309 4.340 0.000 0.000 0.222 103 R C 2.047 178.507 176.300 0.267 0.000 1.107 103 R CA 1.451 57.688 56.100 0.229 0.000 0.980 103 R CB -0.474 29.970 30.300 0.239 0.000 0.879 103 R HN 0.505 nan 8.270 nan 0.000 0.439 104 W N 2.455 123.702 121.300 -0.089 0.000 2.374 104 W HA -0.118 4.541 4.660 -0.000 0.000 0.288 104 W C 2.024 178.461 176.519 -0.137 0.000 1.218 104 W CA 1.026 58.316 57.345 -0.091 0.000 1.245 104 W CB -0.611 28.789 29.460 -0.100 0.000 1.126 104 W HN 0.306 nan 8.180 nan 0.000 0.545 105 E N -0.751 119.435 120.200 -0.023 0.000 2.267 105 E HA -0.241 4.109 4.350 0.000 0.000 0.197 105 E C 1.321 177.783 176.600 -0.229 0.000 0.998 105 E CA 1.633 57.937 56.400 -0.161 0.000 0.830 105 E CB -0.795 28.773 29.700 -0.221 0.000 0.751 105 E HN 0.347 nan 8.360 nan 0.000 0.491 106 H N 0.356 119.478 119.070 0.086 0.000 2.548 106 H HA 0.087 4.644 4.556 0.000 0.000 0.265 106 H C 1.884 177.227 175.328 0.025 0.000 0.969 106 H CA 1.235 57.312 56.048 0.049 0.000 1.155 106 H CB 0.984 30.774 29.762 0.047 0.000 1.394 106 H HN 0.338 nan 8.280 nan 0.000 0.570 107 V N -3.309 116.654 119.914 0.081 0.000 3.502 107 V HA 0.270 4.390 4.120 0.000 0.000 0.288 107 V C 0.719 176.798 176.094 -0.025 0.000 1.461 107 V CA -0.225 62.084 62.300 0.016 0.000 1.029 107 V CB 0.088 31.891 31.823 -0.034 0.000 0.843 107 V HN -0.066 nan 8.190 nan 0.000 0.438 108 M N 3.273 122.866 119.600 -0.012 0.000 2.219 108 M HA 0.399 4.880 4.480 0.000 0.000 0.353 108 M C 0.792 177.087 176.300 -0.007 0.000 1.304 108 M CA 0.469 55.758 55.300 -0.018 0.000 1.115 108 M CB 1.265 33.878 32.600 0.021 0.000 1.664 108 M HN 0.559 nan 8.290 nan 0.000 0.459 109 S N 1.718 117.409 115.700 -0.016 0.000 2.645 109 S HA 0.220 4.690 4.470 0.000 0.000 0.266 109 S C 0.672 175.272 174.600 -0.000 0.000 1.258 109 S CA -0.780 57.415 58.200 -0.008 0.000 0.990 109 S CB 0.976 64.167 63.200 -0.014 0.000 0.967 109 S HN 0.763 nan 8.310 nan 0.000 0.556 110 E N 0.261 120.462 120.200 0.002 0.000 2.208 110 E HA -0.124 4.226 4.350 0.000 0.000 0.193 110 E C 0.938 177.541 176.600 0.005 0.000 0.988 110 E CA 0.886 57.289 56.400 0.005 0.000 0.828 110 E CB -0.138 29.566 29.700 0.005 0.000 0.763 110 E HN 0.618 nan 8.360 nan 0.000 0.478 111 D N 0.418 120.818 120.400 0.001 0.000 2.117 111 D HA -0.126 4.514 4.640 0.000 0.000 0.197 111 D C 2.039 178.340 176.300 0.001 0.000 0.987 111 D CA 0.721 54.721 54.000 0.000 0.000 0.829 111 D CB -0.133 40.665 40.800 -0.004 0.000 0.961 111 D HN 0.016 nan 8.370 nan 0.000 0.460 112 V N 1.203 121.116 119.914 -0.001 0.000 2.358 112 V HA -0.205 3.915 4.120 0.000 0.000 0.246 112 V C 2.306 178.409 176.094 0.016 0.000 1.047 112 V CA 1.517 63.819 62.300 0.003 0.000 1.035 112 V CB -0.372 31.448 31.823 -0.005 0.000 0.658 112 V HN 0.193 nan 8.190 nan 0.000 0.452 113 E N -0.141 120.069 120.200 0.017 0.000 2.070 113 E HA -0.273 4.077 4.350 0.000 0.000 0.197 113 E C 2.474 179.086 176.600 0.020 0.000 1.004 113 E CA 1.501 57.915 56.400 0.023 0.000 0.805 113 E CB -0.212 29.500 29.700 0.020 0.000 0.744 113 E HN 0.510 nan 8.360 nan 0.000 0.451 114 R N 0.229 120.738 120.500 0.015 0.000 2.096 114 R HA -0.041 4.299 4.340 0.000 0.000 0.235 114 R C 2.380 178.688 176.300 0.014 0.000 1.127 114 R CA 0.710 56.818 56.100 0.014 0.000 0.968 114 R CB -0.008 30.298 30.300 0.010 0.000 0.861 114 R HN 0.020 nan 8.270 nan 0.000 0.440 115 R N 0.731 121.239 120.500 0.013 0.000 2.092 115 R HA -0.054 4.286 4.340 0.000 0.000 0.231 115 R C 2.266 178.577 176.300 0.019 0.000 1.119 115 R CA 1.064 57.172 56.100 0.014 0.000 0.970 115 R CB -0.607 29.700 30.300 0.011 0.000 0.864 115 R HN 0.284 nan 8.270 nan 0.000 0.440 116 L N 0.268 121.506 121.223 0.025 0.000 2.141 116 L HA -0.125 4.215 4.340 0.000 0.000 0.209 116 L C 2.435 179.320 176.870 0.026 0.000 1.094 116 L CA 0.733 55.592 54.840 0.031 0.000 0.763 116 L CB -0.505 41.579 42.059 0.041 0.000 0.908 116 L HN -0.078 nan 8.230 nan 0.000 0.437 117 V N 0.281 120.209 119.914 0.023 0.000 2.332 117 V HA -0.292 3.829 4.120 0.000 0.000 0.248 117 V C 2.450 178.555 176.094 0.019 0.000 1.055 117 V CA 1.840 64.152 62.300 0.021 0.000 1.038 117 V CB -0.511 31.324 31.823 0.020 0.000 0.651 117 V HN 0.491 nan 8.190 nan 0.000 0.450 118 K N -0.554 119.856 120.400 0.017 0.000 2.116 118 K HA -0.022 4.298 4.320 0.000 0.000 0.203 118 K C 2.056 178.665 176.600 0.015 0.000 1.052 118 K CA 0.979 57.275 56.287 0.014 0.000 0.952 118 K CB -0.324 32.183 32.500 0.012 0.000 0.729 118 K HN 0.323 nan 8.250 nan 0.000 0.446 119 V N 1.984 121.908 119.914 0.017 0.000 2.453 119 V HA -0.140 3.980 4.120 0.000 0.000 0.247 119 V C 1.874 177.978 176.094 0.018 0.000 1.048 119 V CA 1.401 63.712 62.300 0.018 0.000 1.049 119 V CB -0.302 31.534 31.823 0.021 0.000 0.672 119 V HN 0.249 nan 8.190 nan 0.000 0.457 120 L N -0.005 121.230 121.223 0.020 0.000 2.612 120 L HA 0.239 4.579 4.340 0.000 0.000 0.230 120 L C 0.949 177.828 176.870 0.016 0.000 1.140 120 L CA 0.220 55.071 54.840 0.018 0.000 0.896 120 L CB -0.644 41.427 42.059 0.022 0.000 1.065 120 L HN 0.452 nan 8.230 nan 0.000 0.447 121 N N 2.448 121.156 118.700 0.015 0.000 2.746 121 N HA -0.226 4.515 4.740 0.000 0.000 0.250 121 N C -0.710 174.808 175.510 0.014 0.000 1.055 121 N CA 0.267 53.325 53.050 0.013 0.000 0.699 121 N CB -0.598 37.896 38.487 0.010 0.000 0.919 121 N HN 0.505 nan 8.380 nan 0.000 0.548 122 N N -1.433 117.277 118.700 0.016 0.000 2.641 122 N HA -0.127 4.614 4.740 0.000 0.000 0.267 122 N C -2.462 173.061 175.510 0.021 0.000 1.087 122 N CA 0.825 53.886 53.050 0.018 0.000 0.731 122 N CB -0.383 38.114 38.487 0.016 0.000 0.886 122 N HN 0.483 nan 8.380 nan 0.000 0.547 123 P HA 0.106 nan 4.420 nan 0.000 0.275 123 P C 0.865 178.184 177.300 0.033 0.000 1.227 123 P CA 0.069 63.185 63.100 0.027 0.000 0.781 123 P CB 0.858 32.576 31.700 0.029 0.000 0.906 124 T N -2.155 112.421 114.554 0.036 0.000 2.975 124 T HA 0.159 4.509 4.350 0.000 0.000 0.257 124 T C 0.664 175.395 174.700 0.052 0.000 1.003 124 T CA 0.260 62.384 62.100 0.041 0.000 0.932 124 T CB -0.295 68.594 68.868 0.036 0.000 1.087 124 T HN 0.588 nan 8.240 nan 0.000 0.512 125 T N 0.200 114.787 114.554 0.055 0.000 2.883 125 T HA 0.697 5.047 4.350 0.000 0.000 0.296 125 T C -0.057 174.690 174.700 0.079 0.000 1.117 125 T CA -0.265 61.878 62.100 0.072 0.000 1.006 125 T CB 1.900 70.812 68.868 0.074 0.000 1.191 125 T HN 0.330 nan 8.240 nan 0.000 0.508 126 S N 0.411 116.176 115.700 0.109 0.000 2.661 126 S HA 0.460 4.930 4.470 0.000 0.000 0.265 126 S C -1.844 172.816 174.600 0.102 0.000 1.225 126 S CA -1.221 57.051 58.200 0.121 0.000 0.986 126 S CB 0.273 63.590 63.200 0.196 0.000 1.008 126 S HN 0.532 nan 8.310 nan 0.000 0.565 127 P HA 0.087 nan 4.420 nan 0.000 0.225 127 P C 0.221 177.462 177.300 -0.099 0.000 1.148 127 P CA 0.996 64.076 63.100 -0.033 0.000 0.779 127 P CB -0.140 31.435 31.700 -0.208 0.000 0.780 128 F N -1.667 118.360 119.950 0.128 0.000 2.645 128 F HA 0.379 4.907 4.527 0.001 0.000 0.300 128 F C 1.771 177.649 175.800 0.131 0.000 1.115 128 F CA 0.348 58.422 58.000 0.122 0.000 1.355 128 F CB -0.506 38.449 39.000 -0.075 0.000 1.026 128 F HN -0.034 nan 8.300 nan 0.000 0.536 129 G N 0.488 109.417 108.800 0.216 0.000 2.184 129 G HA2 -0.336 3.624 3.960 0.000 0.000 0.264 129 G HA3 -0.336 3.624 3.960 0.000 0.000 0.264 129 G C 0.052 175.034 174.900 0.138 0.000 0.975 129 G CA -0.044 45.149 45.100 0.154 0.000 0.642 129 G HN 0.455 nan 8.290 nan 0.000 0.536 130 N N 2.522 121.319 118.700 0.161 0.000 2.520 130 N HA 0.487 5.227 4.740 0.000 0.000 0.273 130 N C -2.292 173.289 175.510 0.117 0.000 1.155 130 N CA -1.049 52.080 53.050 0.132 0.000 0.967 130 N CB 1.124 39.696 38.487 0.140 0.000 1.092 130 N HN 0.144 nan 8.380 nan 0.000 0.457 131 P HA 0.011 nan 4.420 nan 0.000 0.268 131 P C -0.490 176.870 177.300 0.099 0.000 1.205 131 P CA 0.348 63.502 63.100 0.091 0.000 0.771 131 P CB 0.625 32.374 31.700 0.083 0.000 0.858 132 I N 5.249 125.868 120.570 0.082 0.000 2.301 132 I HA 0.201 4.372 4.170 0.000 0.000 0.292 132 I C -1.526 174.631 176.117 0.067 0.000 1.046 132 I CA -2.039 59.305 61.300 0.074 0.000 1.282 132 I CB 0.934 38.970 38.000 0.060 0.000 1.409 132 I HN 0.210 nan 8.210 nan 0.000 0.484 133 P HA 0.238 nan 4.420 nan 0.000 0.278 133 P C 0.533 177.855 177.300 0.037 0.000 1.258 133 P CA -0.108 63.034 63.100 0.070 0.000 0.811 133 P CB 1.251 33.018 31.700 0.111 0.000 1.063 134 G N 0.378 109.202 108.800 0.041 0.000 2.160 134 G HA2 -0.266 3.694 3.960 0.000 0.000 0.251 134 G HA3 -0.266 3.694 3.960 0.000 0.000 0.251 134 G C 0.736 175.650 174.900 0.024 0.000 1.008 134 G CA 0.395 45.511 45.100 0.027 0.000 0.724 134 G HN 0.474 nan 8.290 nan 0.000 0.514 135 L N -0.365 120.875 121.223 0.028 0.000 2.156 135 L HA 0.015 4.355 4.340 0.000 0.000 0.208 135 L C 2.644 179.527 176.870 0.022 0.000 1.095 135 L CA 1.801 56.656 54.840 0.025 0.000 0.770 135 L CB -0.423 41.653 42.059 0.028 0.000 0.914 135 L HN 0.308 nan 8.230 nan 0.000 0.439 136 D N 0.233 120.647 120.400 0.024 0.000 2.087 136 D HA -0.232 4.409 4.640 0.000 0.000 0.192 136 D C 1.958 178.270 176.300 0.019 0.000 0.993 136 D CA 1.450 55.463 54.000 0.021 0.000 0.828 136 D CB -0.271 40.543 40.800 0.023 0.000 0.968 136 D HN 0.396 nan 8.370 nan 0.000 0.448 137 E N 0.740 120.952 120.200 0.020 0.000 2.338 137 E HA -0.123 4.227 4.350 0.000 0.000 0.197 137 E C 2.047 178.655 176.600 0.014 0.000 1.007 137 E CA 0.362 56.772 56.400 0.017 0.000 0.849 137 E CB -0.340 29.371 29.700 0.018 0.000 0.774 137 E HN 0.298 nan 8.360 nan 0.000 0.506 138 L N 0.917 122.148 121.223 0.015 0.000 2.093 138 L HA 0.093 4.434 4.340 0.000 0.000 0.208 138 L C 1.576 178.453 176.870 0.012 0.000 1.085 138 L CA 2.421 57.269 54.840 0.013 0.000 0.755 138 L CB -0.315 41.753 42.059 0.015 0.000 0.904 138 L HN 0.373 nan 8.230 nan 0.000 0.435 139 G N -2.106 106.702 108.800 0.013 0.000 2.273 139 G HA2 -0.118 3.843 3.960 0.000 0.000 0.162 139 G HA3 -0.118 3.843 3.960 0.000 0.000 0.162 139 G C 0.031 174.938 174.900 0.013 0.000 1.006 139 G CA 0.045 45.152 45.100 0.012 0.000 0.704 139 G HN 0.456 nan 8.290 nan 0.000 0.487 152 V N 1.386 121.300 119.914 0.001 0.000 2.823 152 V HA 0.734 4.854 4.120 0.000 0.000 0.312 152 V C -0.230 175.857 176.094 -0.012 0.000 1.072 152 V CA -0.957 61.339 62.300 -0.007 0.000 0.937 152 V CB 2.353 34.171 31.823 -0.009 0.000 1.013 152 V HN 0.897 nan 8.190 nan 0.000 0.430 153 R N 2.221 122.705 120.500 -0.026 0.000 2.459 153 R HA 0.460 4.800 4.340 0.000 0.000 0.281 153 R C 0.557 176.818 176.300 -0.066 0.000 1.050 153 R CA -0.767 55.306 56.100 -0.046 0.000 1.055 153 R CB 1.200 31.462 30.300 -0.064 0.000 1.045 153 R HN 0.797 nan 8.270 nan 0.000 0.495 154 L N 2.579 123.760 121.223 -0.069 0.000 2.549 154 L HA -0.086 4.254 4.340 0.000 0.000 0.230 154 L C 1.683 178.500 176.870 -0.089 0.000 1.162 154 L CA 1.751 56.553 54.840 -0.063 0.000 0.834 154 L CB -0.603 41.429 42.059 -0.045 0.000 0.947 154 L HN 0.887 nan 8.230 nan 0.000 0.452 155 T N -5.362 109.094 114.554 -0.162 0.000 3.107 155 T HA 0.073 4.423 4.350 0.000 0.000 0.249 155 T C 0.932 175.584 174.700 -0.080 0.000 1.096 155 T CA -0.026 61.982 62.100 -0.155 0.000 1.012 155 T CB -0.165 68.457 68.868 -0.410 0.000 0.977 155 T HN 0.370 nan 8.240 nan 0.000 0.527 156 E N 1.059 121.217 120.200 -0.071 0.000 2.405 156 E HA 0.310 4.661 4.350 0.000 0.000 0.214 156 E C -0.986 175.600 176.600 -0.022 0.000 1.101 156 E CA -0.427 55.950 56.400 -0.038 0.000 1.254 156 E CB 0.206 29.884 29.700 -0.036 0.000 1.240 156 E HN 0.236 nan 8.360 nan 0.000 0.439 157 L N 1.501 122.714 121.223 -0.017 0.000 2.325 157 L HA 0.404 4.744 4.340 0.000 0.000 0.278 157 L C -2.171 174.696 176.870 -0.005 0.000 1.023 157 L CA -2.697 52.137 54.840 -0.010 0.000 0.811 157 L CB 0.611 42.665 42.059 -0.008 0.000 1.249 157 L HN -0.066 nan 8.230 nan 0.000 0.431 158 P HA 0.150 nan 4.420 nan 0.000 0.264 158 P C -0.808 176.491 177.300 -0.001 0.000 1.183 158 P CA -0.155 62.944 63.100 -0.003 0.000 0.763 158 P CB 0.404 32.102 31.700 -0.002 0.000 0.807 159 A N 2.950 125.769 122.820 -0.001 0.000 2.407 159 A HA 0.490 4.810 4.320 0.000 0.000 0.248 159 A C 1.412 178.996 177.584 -0.000 0.000 1.082 159 A CA 0.227 52.264 52.037 -0.001 0.000 0.785 159 A CB -0.718 18.280 19.000 -0.003 0.000 1.020 159 A HN 0.899 nan 8.150 nan 0.000 0.489 160 G N 0.560 109.361 108.800 0.001 0.000 2.283 160 G HA2 -0.092 3.868 3.960 0.000 0.000 0.280 160 G HA3 -0.092 3.868 3.960 0.000 0.000 0.280 160 G C 0.199 175.100 174.900 0.002 0.000 1.029 160 G CA 0.710 45.810 45.100 0.001 0.000 0.840 160 G HN 1.287 nan 8.290 nan 0.000 0.505 161 S N 0.140 115.841 115.700 0.002 0.000 2.536 161 S HA 0.704 5.174 4.470 0.000 0.000 0.271 161 S C -2.621 171.980 174.600 0.003 0.000 1.134 161 S CA -0.798 57.403 58.200 0.002 0.000 0.897 161 S CB 3.117 66.317 63.200 0.001 0.000 1.094 161 S HN 0.236 nan 8.310 nan 0.000 0.473 162 P HA 0.493 nan 4.420 nan 0.000 0.277 162 P C -1.195 176.107 177.300 0.003 0.000 1.240 162 P CA -0.468 62.635 63.100 0.004 0.000 0.798 162 P CB 1.049 32.752 31.700 0.004 0.000 0.979 163 V N 0.792 120.708 119.914 0.003 0.000 2.932 163 V HA 0.644 4.764 4.120 0.000 0.000 0.307 163 V C -1.177 174.919 176.094 0.003 0.000 1.147 163 V CA -0.942 61.359 62.300 0.002 0.000 0.951 163 V CB 1.999 33.823 31.823 0.001 0.000 1.031 163 V HN 0.752 nan 8.190 nan 0.000 0.426 164 A N 5.981 128.803 122.820 0.003 0.000 2.302 164 A HA 0.755 5.075 4.320 0.000 0.000 0.295 164 A C -0.226 177.360 177.584 0.003 0.000 1.235 164 A CA 0.252 52.291 52.037 0.003 0.000 0.876 164 A CB 0.471 19.472 19.000 0.002 0.000 1.133 164 A HN 1.918 nan 8.150 nan 0.000 0.533 165 V N 0.646 120.563 119.914 0.005 0.000 3.126 165 V HA 0.853 4.973 4.120 0.000 0.000 0.314 165 V C -0.516 175.582 176.094 0.007 0.000 1.138 165 V CA -0.850 61.453 62.300 0.006 0.000 1.034 165 V CB 1.751 33.578 31.823 0.007 0.000 1.075 165 V HN 0.537 nan 8.190 nan 0.000 0.442 166 V N 1.952 121.872 119.914 0.009 0.000 2.378 166 V HA 0.410 4.530 4.120 0.000 0.000 0.288 166 V C 0.123 176.229 176.094 0.019 0.000 1.016 166 V CA -0.592 61.715 62.300 0.011 0.000 0.840 166 V CB 1.419 33.247 31.823 0.009 0.000 0.994 166 V HN 0.784 nan 8.190 nan 0.000 0.431 167 V N 6.979 126.908 119.914 0.025 0.000 2.585 167 V HA 0.230 4.350 4.120 0.000 0.000 0.296 167 V C 1.213 177.336 176.094 0.050 0.000 1.035 167 V CA 0.177 62.502 62.300 0.042 0.000 1.084 167 V CB 0.672 32.528 31.823 0.055 0.000 0.953 167 V HN 0.855 nan 8.190 nan 0.000 0.483 168 R N 2.550 123.085 120.500 0.058 0.000 2.243 168 R HA 0.304 4.644 4.340 0.000 0.000 0.193 168 R C 0.062 176.416 176.300 0.090 0.000 0.933 168 R CA 0.215 56.353 56.100 0.062 0.000 1.105 168 R CB 0.660 30.988 30.300 0.047 0.000 1.169 168 R HN 0.709 nan 8.270 nan 0.000 0.599 169 Q N 0.576 120.433 119.800 0.095 0.000 2.379 169 Q HA 0.490 4.830 4.340 0.000 0.000 0.278 169 Q C -1.594 174.477 176.000 0.118 0.000 1.068 169 Q CA -0.711 55.163 55.803 0.118 0.000 0.816 169 Q CB 2.952 31.741 28.738 0.086 0.000 1.387 169 Q HN -0.092 nan 8.270 nan 0.000 0.413 170 L N 1.622 122.934 121.223 0.148 0.000 2.388 170 L HA 0.341 4.681 4.340 0.000 0.000 0.267 170 L C 0.336 177.193 176.870 -0.022 0.000 0.995 170 L CA -0.407 54.479 54.840 0.076 0.000 0.864 170 L CB 1.556 43.692 42.059 0.128 0.000 1.216 170 L HN 0.725 nan 8.230 nan 0.000 0.430 171 T N -2.305 112.226 114.554 -0.040 0.000 2.698 171 T HA 0.155 4.505 4.350 0.000 0.000 0.295 171 T C 1.127 175.720 174.700 -0.179 0.000 1.007 171 T CA -0.493 61.571 62.100 -0.060 0.000 0.980 171 T CB 0.811 69.671 68.868 -0.014 0.000 1.036 171 T HN 0.515 nan 8.240 nan 0.000 0.526 172 E N -0.152 119.951 120.200 -0.161 0.000 2.153 172 E HA -0.177 4.173 4.350 0.000 0.000 0.194 172 E C 1.845 178.268 176.600 -0.295 0.000 0.988 172 E CA 1.464 57.688 56.400 -0.293 0.000 0.811 172 E CB -0.720 28.888 29.700 -0.153 0.000 0.746 172 E HN 0.866 nan 8.360 nan 0.000 0.466 173 H N 0.995 119.925 119.070 -0.233 0.000 2.321 173 H HA -0.057 4.499 4.556 0.000 0.000 0.300 173 H C 2.020 177.211 175.328 -0.229 0.000 1.087 173 H CA 1.589 57.522 56.048 -0.192 0.000 1.319 173 H CB -0.290 29.396 29.762 -0.125 0.000 1.379 173 H HN 0.033 nan 8.280 nan 0.000 0.501 174 V N 0.438 120.181 119.914 -0.285 0.000 2.809 174 V HA -0.179 3.941 4.120 0.000 0.000 0.256 174 V C 1.702 177.553 176.094 -0.405 0.000 1.080 174 V CA 1.895 63.996 62.300 -0.331 0.000 1.102 174 V CB -0.334 31.374 31.823 -0.192 0.000 0.705 174 V HN 0.567 nan 8.190 nan 0.000 0.475 175 Q N -0.021 119.427 119.800 -0.586 0.000 2.291 175 Q HA -0.038 4.302 4.340 0.000 0.000 0.205 175 Q C 2.140 177.811 176.000 -0.548 0.000 0.970 175 Q CA 1.231 56.580 55.803 -0.755 0.000 0.876 175 Q CB -0.431 27.547 28.738 -1.266 0.000 0.935 175 Q HN 0.710 nan 8.270 nan 0.000 0.455 176 G N 0.802 109.321 108.800 -0.469 0.000 2.509 176 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 176 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 176 G C 0.237 175.038 174.900 -0.165 0.000 1.124 176 G CA 0.229 45.200 45.100 -0.214 0.000 0.776 176 G HN 0.149 nan 8.290 nan 0.000 0.547 177 D N 0.824 121.093 120.400 -0.218 0.000 2.485 177 D HA 0.190 4.830 4.640 0.000 0.000 0.221 177 D C 1.640 177.876 176.300 -0.108 0.000 1.112 177 D CA -0.683 53.228 54.000 -0.149 0.000 0.911 177 D CB 0.257 40.955 40.800 -0.169 0.000 1.019 177 D HN -0.081 nan 8.370 nan 0.000 0.516 178 I N 2.204 122.735 120.570 -0.066 0.000 2.163 178 I HA -0.239 3.931 4.170 0.000 0.000 0.243 178 I C 1.508 177.618 176.117 -0.012 0.000 1.085 178 I CA 1.019 62.300 61.300 -0.032 0.000 1.347 178 I CB -0.537 37.457 38.000 -0.009 0.000 1.044 178 I HN 0.366 nan 8.210 nan 0.000 0.408 179 D N 0.811 121.203 120.400 -0.014 0.000 2.104 179 D HA -0.189 4.451 4.640 0.000 0.000 0.194 179 D C 2.187 178.487 176.300 0.001 0.000 0.994 179 D CA 1.084 55.083 54.000 -0.002 0.000 0.830 179 D CB -0.376 40.421 40.800 -0.005 0.000 0.959 179 D HN 0.200 nan 8.370 nan 0.000 0.452 180 L N 0.554 121.767 121.223 -0.017 0.000 2.056 180 L HA -0.062 4.278 4.340 0.000 0.000 0.207 180 L C 2.146 179.022 176.870 0.009 0.000 1.078 180 L CA 1.156 55.988 54.840 -0.013 0.000 0.749 180 L CB -0.626 41.407 42.059 -0.043 0.000 0.901 180 L HN -0.066 nan 8.230 nan 0.000 0.433 181 I N -0.828 119.738 120.570 -0.006 0.000 2.286 181 I HA -0.277 3.893 4.170 0.000 0.000 0.248 181 I C 2.169 178.368 176.117 0.137 0.000 1.115 181 I CA 1.798 63.126 61.300 0.046 0.000 1.392 181 I CB -0.391 37.581 38.000 -0.046 0.000 1.065 181 I HN 0.314 nan 8.210 nan 0.000 0.418 182 T N 0.390 115.002 114.554 0.097 0.000 2.777 182 T HA -0.148 4.202 4.350 0.000 0.000 0.266 182 T C 2.029 176.783 174.700 0.089 0.000 1.040 182 T CA 1.324 63.490 62.100 0.111 0.000 1.141 182 T CB -0.216 68.695 68.868 0.071 0.000 0.868 182 T HN 0.347 nan 8.240 nan 0.000 0.444 183 R N 0.624 121.159 120.500 0.059 0.000 2.091 183 R HA -0.001 4.339 4.340 0.000 0.000 0.238 183 R C 2.478 178.811 176.300 0.055 0.000 1.136 183 R CA 1.150 57.275 56.100 0.041 0.000 0.959 183 R CB -0.658 29.658 30.300 0.027 0.000 0.856 183 R HN 0.365 nan 8.270 nan 0.000 0.437 184 L N 0.771 122.045 121.223 0.085 0.000 2.017 184 L HA -0.182 4.158 4.340 0.000 0.000 0.208 184 L C 2.707 179.652 176.870 0.125 0.000 1.073 184 L CA 1.392 56.296 54.840 0.106 0.000 0.745 184 L CB -0.487 41.656 42.059 0.140 0.000 0.894 184 L HN 0.181 nan 8.230 nan 0.000 0.432 185 K N 0.259 120.777 120.400 0.196 0.000 2.032 185 K HA -0.229 4.091 4.320 0.000 0.000 0.209 185 K C 1.701 178.306 176.600 0.008 0.000 1.048 185 K CA 2.010 58.373 56.287 0.127 0.000 0.927 185 K CB -0.044 32.598 32.500 0.238 0.000 0.712 185 K HN 0.217 nan 8.250 nan 0.000 0.441 186 D N 0.092 120.507 120.400 0.025 0.000 2.178 186 D HA -0.125 4.515 4.640 0.000 0.000 0.201 186 D C 1.445 177.727 176.300 -0.030 0.000 0.980 186 D CA 1.258 55.250 54.000 -0.015 0.000 0.842 186 D CB -0.075 40.717 40.800 -0.013 0.000 0.948 186 D HN 0.370 nan 8.370 nan 0.000 0.472 187 A N -0.432 122.381 122.820 -0.011 0.000 2.238 187 A HA 0.399 4.719 4.320 0.000 0.000 0.208 187 A C 1.722 179.296 177.584 -0.017 0.000 1.177 187 A CA 1.002 53.031 52.037 -0.014 0.000 0.804 187 A CB -0.256 18.747 19.000 0.005 0.000 0.823 187 A HN 0.239 nan 8.150 nan 0.000 0.482 188 G N -1.439 107.342 108.800 -0.033 0.000 2.143 188 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 188 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 188 G C 0.172 175.054 174.900 -0.029 0.000 0.991 188 G CA 0.150 45.218 45.100 -0.053 0.000 0.689 188 G HN 0.834 nan 8.290 nan 0.000 0.522 189 V N 1.464 121.385 119.914 0.012 0.000 2.153 189 V HA 0.479 4.599 4.120 0.000 0.000 0.250 189 V C 0.863 177.017 176.094 0.099 0.000 1.334 189 V CA 0.212 62.545 62.300 0.055 0.000 1.249 189 V CB 0.245 32.115 31.823 0.078 0.000 1.371 189 V HN 1.113 nan 8.190 nan 0.000 0.498 190 V N 2.284 122.217 119.914 0.031 0.000 3.078 190 V HA 0.750 4.870 4.120 0.000 0.000 0.311 190 V C -2.913 173.202 176.094 0.034 0.000 1.138 190 V CA -3.190 59.114 62.300 0.007 0.000 1.007 190 V CB 2.255 33.898 31.823 -0.301 0.000 1.045 190 V HN 0.371 nan 8.190 nan 0.000 0.432 191 P HA 0.173 nan 4.420 nan 0.000 0.263 191 P C 0.028 177.333 177.300 0.008 0.000 1.175 191 P CA 0.816 63.958 63.100 0.071 0.000 0.761 191 P CB -0.006 31.756 31.700 0.103 0.000 0.794 192 N N -1.578 117.132 118.700 0.016 0.000 2.778 192 N HA -0.206 4.534 4.740 0.000 0.000 0.249 192 N C -0.027 175.476 175.510 -0.012 0.000 1.069 192 N CA 1.422 54.473 53.050 0.001 0.000 0.831 192 N CB -1.755 36.729 38.487 -0.006 0.000 1.142 192 N HN 0.560 nan 8.380 nan 0.000 0.573 193 A N 0.573 123.385 122.820 -0.014 0.000 2.304 193 A HA 0.649 4.969 4.320 0.000 0.000 0.301 193 A C 0.527 178.106 177.584 -0.008 0.000 1.132 193 A CA -0.509 51.515 52.037 -0.022 0.000 0.819 193 A CB 0.904 19.882 19.000 -0.036 0.000 1.094 193 A HN 0.216 nan 8.150 nan 0.000 0.492 194 R N 0.401 120.894 120.500 -0.010 0.000 2.349 194 R HA 0.635 4.975 4.340 0.000 0.000 0.299 194 R C -0.878 175.421 176.300 -0.002 0.000 1.027 194 R CA -0.466 55.631 56.100 -0.004 0.000 0.958 194 R CB 1.554 31.852 30.300 -0.005 0.000 1.047 194 R HN 0.470 nan 8.270 nan 0.000 0.468 195 V N 1.112 121.027 119.914 0.003 0.000 3.178 195 V HA 0.493 4.613 4.120 0.000 0.000 0.302 195 V C -1.117 174.981 176.094 0.007 0.000 1.262 195 V CA -0.517 61.786 62.300 0.005 0.000 1.030 195 V CB 2.818 34.647 31.823 0.009 0.000 1.074 195 V HN 0.972 nan 8.190 nan 0.000 0.438 196 T N 2.228 116.787 114.554 0.008 0.000 2.807 196 T HA 0.786 5.136 4.350 0.000 0.000 0.279 196 T C -0.519 174.187 174.700 0.010 0.000 0.993 196 T CA -0.055 62.050 62.100 0.008 0.000 0.970 196 T CB 1.191 70.063 68.868 0.007 0.000 0.950 196 T HN 1.593 nan 8.240 nan 0.000 0.441 197 V N 0.575 120.494 119.914 0.009 0.000 3.103 197 V HA 0.864 4.984 4.120 0.000 0.000 0.318 197 V C -0.586 175.513 176.094 0.008 0.000 1.114 197 V CA -1.099 61.207 62.300 0.010 0.000 1.020 197 V CB 1.678 33.506 31.823 0.009 0.000 1.085 197 V HN 1.137 nan 8.190 nan 0.000 0.446 198 E N -0.003 120.202 120.200 0.009 0.000 2.308 198 E HA 0.511 4.861 4.350 0.000 0.000 0.275 198 E C -1.172 175.434 176.600 0.010 0.000 0.890 198 E CA -0.646 55.760 56.400 0.008 0.000 0.754 198 E CB 2.310 32.015 29.700 0.009 0.000 1.207 198 E HN 0.901 nan 8.360 nan 0.000 0.426 199 T N 2.644 117.203 114.554 0.008 0.000 2.794 199 T HA 0.199 4.549 4.350 0.000 0.000 0.296 199 T C -0.236 174.470 174.700 0.011 0.000 0.949 199 T CA -0.120 61.986 62.100 0.010 0.000 1.101 199 T CB 0.940 69.813 68.868 0.007 0.000 0.905 199 T HN 0.295 nan 8.240 nan 0.000 0.516 200 T N 6.497 121.061 114.554 0.016 0.000 2.806 200 T HA 0.216 4.566 4.350 0.000 0.000 0.290 200 T C -1.240 173.466 174.700 0.010 0.000 0.966 200 T CA -1.391 60.718 62.100 0.014 0.000 1.060 200 T CB 1.333 70.213 68.868 0.019 0.000 0.927 200 T HN 0.309 nan 8.240 nan 0.000 0.485 201 P HA -0.142 nan 4.420 nan 0.000 0.218 201 P C 1.173 178.466 177.300 -0.012 0.000 1.165 201 P CA 0.971 64.068 63.100 -0.004 0.000 0.922 201 P CB -0.057 31.640 31.700 -0.004 0.000 0.794 202 G N -2.164 106.630 108.800 -0.010 0.000 3.455 202 G HA2 0.357 4.318 3.960 0.000 0.000 0.250 202 G HA3 0.357 4.318 3.960 0.000 0.000 0.250 202 G C 1.070 175.951 174.900 -0.031 0.000 1.071 202 G CA 0.359 45.445 45.100 -0.023 0.000 1.812 202 G HN 0.508 nan 8.290 nan 0.000 0.643 203 G N -0.343 108.433 108.800 -0.040 0.000 2.900 203 G HA2 -0.149 3.811 3.960 0.000 0.000 0.223 203 G HA3 -0.149 3.811 3.960 0.000 0.000 0.223 203 G C 1.142 176.127 174.900 0.141 0.000 1.293 203 G CA 0.214 45.292 45.100 -0.036 0.000 0.792 203 G HN 1.395 nan 8.290 nan 0.000 0.527 204 G N -0.138 108.724 108.800 0.104 0.000 2.664 204 G HA2 0.536 4.496 3.960 0.000 0.000 0.242 204 G HA3 0.536 4.496 3.960 0.000 0.000 0.242 204 G C 0.033 174.969 174.900 0.061 0.000 1.225 204 G CA 0.696 45.853 45.100 0.094 0.000 0.849 204 G HN 1.208 nan 8.290 nan 0.000 0.581 205 V N -0.446 119.493 119.914 0.043 0.000 3.019 205 V HA 0.738 4.858 4.120 0.000 0.000 0.317 205 V C 0.244 176.351 176.094 0.022 0.000 1.094 205 V CA -0.622 61.693 62.300 0.025 0.000 1.000 205 V CB 2.371 34.202 31.823 0.013 0.000 1.060 205 V HN 0.823 nan 8.190 nan 0.000 0.443 206 T N 3.144 117.709 114.554 0.018 0.000 2.921 206 T HA 0.538 4.889 4.350 0.000 0.000 0.297 206 T C -0.775 173.935 174.700 0.017 0.000 1.013 206 T CA -0.271 61.840 62.100 0.018 0.000 0.990 206 T CB 1.114 69.993 68.868 0.018 0.000 1.023 206 T HN 0.326 nan 8.240 nan 0.000 0.447 207 I N 3.683 124.265 120.570 0.020 0.000 2.352 207 I HA 0.242 4.412 4.170 0.000 0.000 0.290 207 I C 0.353 176.483 176.117 0.021 0.000 1.036 207 I CA -0.538 60.774 61.300 0.020 0.000 1.336 207 I CB 0.964 38.978 38.000 0.022 0.000 1.407 207 I HN 0.313 nan 8.210 nan 0.000 0.497 208 V N 8.291 128.217 119.914 0.019 0.000 2.470 208 V HA 0.203 4.323 4.120 0.000 0.000 0.276 208 V C 0.446 176.556 176.094 0.027 0.000 1.040 208 V CA -0.107 62.206 62.300 0.021 0.000 1.008 208 V CB 0.737 32.570 31.823 0.016 0.000 0.990 208 V HN 0.426 nan 8.190 nan 0.000 0.477 209 I N 7.586 128.179 120.570 0.038 0.000 2.405 209 I HA 0.335 4.506 4.170 0.000 0.000 0.280 209 I C -2.352 173.806 176.117 0.069 0.000 1.027 209 I CA -2.053 59.279 61.300 0.054 0.000 1.161 209 I CB 1.817 39.857 38.000 0.067 0.000 1.300 209 I HN 0.426 nan 8.210 nan 0.000 0.463 210 P HA 0.039 nan 4.420 nan 0.000 0.258 210 P C 0.963 178.296 177.300 0.056 0.000 1.187 210 P CA 0.699 63.825 63.100 0.042 0.000 0.767 210 P CB 0.435 32.154 31.700 0.032 0.000 0.770 211 G N 1.341 110.145 108.800 0.007 0.000 2.148 211 G HA2 -0.210 3.750 3.960 0.000 0.000 0.254 211 G HA3 -0.210 3.750 3.960 0.000 0.000 0.254 211 G C 0.149 174.919 174.900 -0.217 0.000 0.981 211 G CA -0.149 44.905 45.100 -0.077 0.000 0.670 211 G HN 0.684 nan 8.290 nan 0.000 0.528 212 H N -0.548 118.523 119.070 0.002 0.000 2.985 212 H HA 0.323 4.879 4.556 0.000 0.000 0.360 212 H C -0.344 174.987 175.328 0.004 0.000 1.221 212 H CA -0.835 55.215 56.048 0.003 0.000 1.121 212 H CB 1.400 31.163 29.762 0.003 0.000 1.854 212 H HN 0.167 nan 8.280 nan 0.000 0.551 213 E N 1.734 122.031 120.200 0.162 0.000 2.529 213 E HA -0.037 4.313 4.350 0.000 0.000 0.259 213 E C -0.111 176.537 176.600 0.079 0.000 0.966 213 E CA 0.199 56.652 56.400 0.089 0.000 0.937 213 E CB 0.468 30.214 29.700 0.077 0.000 0.923 213 E HN 0.361 nan 8.360 nan 0.000 0.468 214 N N 0.735 119.466 118.700 0.052 0.000 2.424 214 N HA 0.098 4.838 4.740 0.000 0.000 0.257 214 N C -0.510 175.020 175.510 0.033 0.000 1.250 214 N CA -0.384 52.691 53.050 0.041 0.000 0.946 214 N CB 0.991 39.497 38.487 0.032 0.000 1.175 214 N HN 0.193 nan 8.380 nan 0.000 0.477 215 V N 0.671 120.602 119.914 0.028 0.000 2.370 215 V HA 0.334 4.454 4.120 0.000 0.000 0.283 215 V C -0.405 175.702 176.094 0.022 0.000 1.023 215 V CA -0.288 62.027 62.300 0.024 0.000 0.857 215 V CB 0.702 32.539 31.823 0.023 0.000 0.985 215 V HN 0.610 nan 8.190 nan 0.000 0.443 216 T N 8.670 123.236 114.554 0.021 0.000 2.771 216 T HA 0.493 4.843 4.350 0.000 0.000 0.291 216 T C -0.190 174.521 174.700 0.019 0.000 0.954 216 T CA -0.074 62.038 62.100 0.021 0.000 1.045 216 T CB 0.737 69.617 68.868 0.021 0.000 0.917 216 T HN 0.574 nan 8.240 nan 0.000 0.484 217 L N 6.511 127.746 121.223 0.020 0.000 2.265 217 L HA 0.356 4.696 4.340 0.000 0.000 0.289 217 L C -2.057 174.832 176.870 0.032 0.000 1.033 217 L CA -2.322 52.528 54.840 0.017 0.000 0.814 217 L CB 1.087 43.152 42.059 0.010 0.000 1.203 217 L HN 0.345 nan 8.230 nan 0.000 0.423 218 P HA -0.069 nan 4.420 nan 0.000 0.269 218 P C 0.379 177.739 177.300 0.100 0.000 1.211 218 P CA -0.004 63.137 63.100 0.069 0.000 0.781 218 P CB 0.568 32.302 31.700 0.058 0.000 0.877 219 H N 1.829 120.926 119.070 0.044 0.000 2.353 219 H HA -0.216 4.341 4.556 0.000 0.000 0.298 219 H C 1.711 177.120 175.328 0.134 0.000 1.103 219 H CA 2.518 58.605 56.048 0.065 0.000 1.293 219 H CB -0.108 29.695 29.762 0.068 0.000 1.372 219 H HN 0.590 nan 8.280 nan 0.000 0.501 220 E N -0.475 119.784 120.200 0.098 0.000 2.204 220 E HA -0.169 4.182 4.350 0.000 0.000 0.195 220 E C 1.672 178.339 176.600 0.111 0.000 0.990 220 E CA 1.339 57.793 56.400 0.089 0.000 0.821 220 E CB -0.109 29.678 29.700 0.146 0.000 0.750 220 E HN 0.479 nan 8.360 nan 0.000 0.477 221 M N 0.574 120.210 119.600 0.060 0.000 2.435 221 M HA 0.186 4.666 4.480 0.000 0.000 0.265 221 M C 2.423 178.722 176.300 -0.002 0.000 1.104 221 M CA 1.092 56.404 55.300 0.021 0.000 1.140 221 M CB -0.353 32.231 32.600 -0.026 0.000 1.372 221 M HN 0.281 nan 8.290 nan 0.000 0.456 222 A N -0.230 122.568 122.820 -0.037 0.000 1.969 222 A HA -0.169 4.152 4.320 0.000 0.000 0.218 222 A C 1.946 179.462 177.584 -0.114 0.000 1.169 222 A CA 1.288 53.278 52.037 -0.078 0.000 0.635 222 A CB -1.046 17.895 19.000 -0.099 0.000 0.810 222 A HN 0.444 nan 8.150 nan 0.000 0.445 223 H N -0.587 118.375 119.070 -0.180 0.000 2.456 223 H HA 0.003 4.559 4.556 0.000 0.000 0.296 223 H C 2.106 177.387 175.328 -0.079 0.000 1.079 223 H CA 1.298 57.255 56.048 -0.152 0.000 1.322 223 H CB 0.018 29.666 29.762 -0.189 0.000 1.388 223 H HN 0.510 nan 8.280 nan 0.000 0.538 224 A N 0.651 123.510 122.820 0.066 0.000 2.275 224 A HA 0.220 4.540 4.320 0.000 0.000 0.212 224 A C 0.622 178.214 177.584 0.013 0.000 1.201 224 A CA 0.010 52.068 52.037 0.035 0.000 0.843 224 A CB 0.348 19.370 19.000 0.036 0.000 0.873 224 A HN 0.022 nan 8.150 nan 0.000 0.492 225 V N 1.129 121.048 119.914 0.008 0.000 2.409 225 V HA 0.274 4.394 4.120 0.000 0.000 0.291 225 V C -0.310 175.791 176.094 0.012 0.000 1.020 225 V CA -0.726 61.584 62.300 0.017 0.000 0.848 225 V CB 1.531 33.365 31.823 0.019 0.000 0.990 225 V HN 0.292 nan 8.190 nan 0.000 0.430 226 K N 3.832 124.248 120.400 0.027 0.000 2.206 226 K HA 0.768 5.088 4.320 0.000 0.000 0.264 226 K C -0.651 175.965 176.600 0.027 0.000 0.967 226 K CA -0.476 55.824 56.287 0.021 0.000 0.844 226 K CB 2.250 34.766 32.500 0.027 0.000 1.099 226 K HN 0.627 nan 8.250 nan 0.000 0.441 227 V N -0.862 119.062 119.914 0.016 0.000 3.141 227 V HA 0.546 4.666 4.120 0.000 0.000 0.312 227 V C -0.874 175.228 176.094 0.012 0.000 1.157 227 V CA -0.947 61.363 62.300 0.018 0.000 1.041 227 V CB 2.006 33.837 31.823 0.013 0.000 1.071 227 V HN 0.838 nan 8.190 nan 0.000 0.441 228 E N 1.081 121.288 120.200 0.013 0.000 2.199 228 E HA 0.397 4.747 4.350 0.000 0.000 0.269 228 E C -0.911 175.693 176.600 0.007 0.000 0.899 228 E CA -0.916 55.490 56.400 0.010 0.000 0.772 228 E CB 1.677 31.384 29.700 0.012 0.000 1.155 228 E HN 0.667 nan 8.360 nan 0.000 0.408 229 K N 2.718 123.121 120.400 0.004 0.000 2.379 229 K HA 0.128 4.449 4.320 0.000 0.000 0.284 229 K C -0.044 176.558 176.600 0.003 0.000 1.044 229 K CA -0.113 56.175 56.287 0.003 0.000 0.974 229 K CB 1.142 33.643 32.500 0.001 0.000 0.962 229 K HN 0.348 nan 8.250 nan 0.000 0.474 230 V N 0.000 119.916 119.914 0.003 0.000 2.409 230 V HA 0.000 4.120 4.120 0.000 0.000 0.244 230 V CA 0.000 62.301 62.300 0.002 0.000 1.235 230 V CB 0.000 31.824 31.823 0.002 0.000 1.184 230 V HN 0.000 nan 8.190 nan 0.000 0.556