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 1vs6_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 Q N 1.227 121.035 119.800 0.014 0.000 2.296 2 Q HA 0.843 5.183 4.340 0.000 0.000 0.254 2 Q C -1.205 174.795 176.000 -0.001 0.000 0.936 2 Q CA -0.390 55.415 55.803 0.004 0.000 0.834 2 Q CB 2.861 31.599 28.738 0.001 0.000 1.340 2 Q HN 0.726 nan 8.270 nan 0.000 0.428 3 V N -0.282 119.629 119.914 -0.006 0.000 3.181 3 V HA 0.760 4.880 4.120 0.000 0.000 0.307 3 V C -1.055 175.020 176.094 -0.031 0.000 1.310 3 V CA -0.937 61.354 62.300 -0.015 0.000 1.067 3 V CB 2.478 34.298 31.823 -0.004 0.000 1.081 3 V HN 0.637 nan 8.190 nan 0.000 0.453 4 I N 2.091 122.640 120.570 -0.035 0.000 2.714 4 I HA 0.273 4.443 4.170 0.000 0.000 0.274 4 I C 0.465 176.559 176.117 -0.038 0.000 1.261 4 I CA -0.484 60.785 61.300 -0.052 0.000 1.008 4 I CB 1.506 39.479 38.000 -0.044 0.000 1.289 4 I HN 0.499 nan 8.210 nan 0.000 0.529 5 L N 3.513 124.715 121.223 -0.034 0.000 1.973 5 L HA -0.043 4.297 4.340 0.000 0.000 0.208 5 L C 1.959 178.816 176.870 -0.023 0.000 1.073 5 L CA 1.431 56.255 54.840 -0.027 0.000 0.746 5 L CB -1.137 40.915 42.059 -0.011 0.000 0.891 5 L HN 0.724 nan 8.230 nan 0.000 0.433 6 L N -0.958 120.250 121.223 -0.025 0.000 4.549 6 L HA -0.296 4.044 4.340 0.000 0.000 0.390 6 L C 0.018 176.886 176.870 -0.005 0.000 0.767 6 L CA 1.887 56.718 54.840 -0.014 0.000 2.397 6 L CB -1.304 40.758 42.059 0.005 0.000 1.175 6 L HN 0.620 nan 8.230 nan 0.000 0.633 7 D N 1.083 121.479 120.400 -0.008 0.000 3.088 7 D HA 0.253 4.893 4.640 0.000 0.000 0.310 7 D C 0.144 176.444 176.300 0.000 0.000 1.351 7 D CA -0.075 53.922 54.000 -0.005 0.000 0.921 7 D CB 0.314 41.105 40.800 -0.014 0.000 1.045 7 D HN 0.444 nan 8.370 nan 0.000 0.504 8 K N -0.519 119.884 120.400 0.006 0.000 2.558 8 K HA -0.046 4.274 4.320 0.000 0.000 0.269 8 K C -0.278 176.340 176.600 0.029 0.000 0.999 8 K CA 0.195 56.493 56.287 0.017 0.000 1.103 8 K CB 0.140 32.648 32.500 0.013 0.000 0.800 8 K HN 0.035 nan 8.250 nan 0.000 0.475 9 V N 2.348 122.293 119.914 0.051 0.000 2.564 9 V HA 0.485 4.605 4.120 0.000 0.000 0.259 9 V C 0.666 176.814 176.094 0.090 0.000 0.936 9 V CA -0.228 62.115 62.300 0.073 0.000 0.867 9 V CB 0.289 32.167 31.823 0.093 0.000 1.076 9 V HN 1.038 nan 8.190 nan 0.000 0.476 10 A N 2.739 125.594 122.820 0.059 0.000 3.768 10 A HA -0.313 4.007 4.320 0.000 0.000 0.270 10 A C 0.837 178.444 177.584 0.039 0.000 1.019 10 A CA 2.035 54.099 52.037 0.045 0.000 1.058 10 A CB -2.004 17.026 19.000 0.050 0.000 1.085 10 A HN 0.848 nan 8.150 nan 0.000 0.857 11 N N -0.687 118.048 118.700 0.059 0.000 2.503 11 N HA 0.380 5.120 4.740 0.000 0.000 0.267 11 N C 0.240 175.766 175.510 0.027 0.000 1.214 11 N CA -0.528 52.553 53.050 0.052 0.000 0.959 11 N CB 0.155 38.701 38.487 0.098 0.000 1.142 11 N HN 0.200 nan 8.380 nan 0.000 0.455 12 L N 2.316 123.547 121.223 0.014 0.000 2.994 12 L HA 0.238 4.578 4.340 0.000 0.000 0.256 12 L C 0.698 177.571 176.870 0.005 0.000 1.315 12 L CA 0.267 55.110 54.840 0.005 0.000 1.143 12 L CB -0.771 41.287 42.059 -0.002 0.000 1.530 12 L HN 0.544 nan 8.230 nan 0.000 0.422 13 G N -2.148 106.658 108.800 0.010 0.000 2.732 13 G HA2 0.633 4.593 3.960 0.000 0.000 0.296 13 G HA3 0.633 4.593 3.960 0.000 0.000 0.296 13 G C -1.267 173.632 174.900 -0.001 0.000 1.448 13 G CA -0.367 44.733 45.100 -0.000 0.000 0.911 13 G HN -0.057 nan 8.290 nan 0.000 0.528 14 S N -0.511 115.181 115.700 -0.014 0.000 2.627 14 S HA 0.638 5.108 4.470 0.000 0.000 0.283 14 S C 0.489 175.070 174.600 -0.032 0.000 1.127 14 S CA -0.583 57.608 58.200 -0.014 0.000 0.863 14 S CB 1.614 64.810 63.200 -0.007 0.000 1.121 14 S HN 1.330 nan 8.310 nan 0.000 0.479 15 L N 0.622 121.829 121.223 -0.026 0.000 4.555 15 L HA -0.198 4.142 4.340 0.000 0.000 0.431 15 L C 0.630 177.445 176.870 -0.091 0.000 1.136 15 L CA 0.788 55.605 54.840 -0.039 0.000 0.972 15 L CB -1.957 40.082 42.059 -0.033 0.000 1.999 15 L HN 1.258 nan 8.230 nan 0.000 0.900 16 G N 0.585 109.338 108.800 -0.078 0.000 3.313 16 G HA2 -0.084 3.876 3.960 0.000 0.000 0.563 16 G HA3 -0.084 3.876 3.960 0.000 0.000 0.563 16 G C -0.078 174.741 174.900 -0.135 0.000 1.037 16 G CA -0.183 44.855 45.100 -0.103 0.000 0.848 16 G HN 0.696 nan 8.290 nan 0.000 0.416 17 D N 2.259 122.609 120.400 -0.083 0.000 2.434 17 D HA 0.049 4.689 4.640 0.000 0.000 0.252 17 D C 1.344 177.587 176.300 -0.095 0.000 1.185 17 D CA 0.238 54.193 54.000 -0.076 0.000 0.886 17 D CB 0.926 41.705 40.800 -0.035 0.000 1.148 17 D HN 0.784 nan 8.370 nan 0.000 0.483 18 Q N 1.066 120.795 119.800 -0.117 0.000 2.360 18 Q HA 0.126 4.466 4.340 0.000 0.000 0.202 18 Q C -0.060 175.909 176.000 -0.051 0.000 0.915 18 Q CA -0.061 55.676 55.803 -0.109 0.000 0.943 18 Q CB 0.481 29.129 28.738 -0.149 0.000 1.064 18 Q HN 0.312 nan 8.270 nan 0.000 0.511 19 V N 1.904 121.794 119.914 -0.039 0.000 3.019 19 V HA 0.139 4.259 4.120 0.000 0.000 0.317 19 V C -0.044 176.043 176.094 -0.011 0.000 1.094 19 V CA -1.249 61.040 62.300 -0.019 0.000 1.000 19 V CB 1.586 33.400 31.823 -0.015 0.000 1.060 19 V HN 0.336 nan 8.190 nan 0.000 0.443 20 N N 1.531 120.229 118.700 -0.004 0.000 1.807 20 N HA -0.115 4.625 4.740 0.000 0.000 0.325 20 N C -0.695 174.818 175.510 0.006 0.000 1.287 20 N CA 0.976 54.027 53.050 0.002 0.000 0.790 20 N CB 0.215 38.704 38.487 0.003 0.000 1.020 20 N HN 0.596 nan 8.380 nan 0.000 0.505 21 V N 3.126 123.049 119.914 0.015 0.000 3.184 21 V HA 0.513 4.633 4.120 0.000 0.000 0.308 21 V C -0.248 175.872 176.094 0.044 0.000 1.243 21 V CA -0.884 61.433 62.300 0.029 0.000 1.058 21 V CB 1.500 33.345 31.823 0.036 0.000 1.183 21 V HN 0.687 nan 8.190 nan 0.000 0.471 22 K N 1.335 121.781 120.400 0.076 0.000 2.168 22 K HA 0.698 5.018 4.320 0.000 0.000 0.258 22 K C -0.321 176.347 176.600 0.112 0.000 1.010 22 K CA 0.112 56.455 56.287 0.093 0.000 0.929 22 K CB 1.007 33.586 32.500 0.132 0.000 0.998 22 K HN 0.850 nan 8.250 nan 0.000 0.479 23 A N -0.784 122.097 122.820 0.101 0.000 2.454 23 A HA 0.628 4.948 4.320 0.000 0.000 0.302 23 A C 0.760 178.408 177.584 0.107 0.000 1.079 23 A CA 0.002 52.091 52.037 0.087 0.000 0.731 23 A CB 1.429 20.459 19.000 0.050 0.000 1.299 23 A HN 0.722 nan 8.150 nan 0.000 0.413 24 G N -0.645 108.207 108.800 0.087 0.000 2.353 24 G HA2 -0.390 3.570 3.960 0.000 0.000 0.258 24 G HA3 -0.390 3.570 3.960 0.000 0.000 0.258 24 G C 1.013 175.997 174.900 0.139 0.000 1.013 24 G CA 1.648 46.800 45.100 0.086 0.000 0.622 24 G HN 1.853 nan 8.290 nan 0.000 0.535 25 Y N 1.542 121.865 120.300 0.037 0.000 2.337 25 Y HA 0.438 4.988 4.550 0.000 0.000 0.293 25 Y C 2.572 178.539 175.900 0.113 0.000 1.123 25 Y CA 1.643 59.779 58.100 0.061 0.000 1.201 25 Y CB -0.466 38.028 38.460 0.057 0.000 1.011 25 Y HN 0.491 nan 8.280 nan 0.000 0.545 26 A N 0.241 123.001 122.820 -0.100 0.000 2.044 26 A HA 0.051 4.371 4.320 0.000 0.000 0.213 26 A C 2.266 179.798 177.584 -0.086 0.000 1.169 26 A CA 0.630 52.550 52.037 -0.194 0.000 0.724 26 A CB -0.605 18.318 19.000 -0.128 0.000 0.840 26 A HN 0.431 nan 8.150 nan 0.000 0.463 27 R N 1.469 121.954 120.500 -0.023 0.000 2.154 27 R HA -0.162 4.178 4.340 0.000 0.000 0.248 27 R C -0.129 176.169 176.300 -0.003 0.000 1.155 27 R CA 1.924 58.019 56.100 -0.008 0.000 0.979 27 R CB -0.203 30.104 30.300 0.012 0.000 0.869 27 R HN 0.769 nan 8.270 nan 0.000 0.452 28 N N -2.101 116.610 118.700 0.019 0.000 2.711 28 N HA 0.121 4.861 4.740 0.000 0.000 0.263 28 N C -0.913 174.682 175.510 0.142 0.000 1.667 28 N CA -0.227 52.853 53.050 0.049 0.000 0.785 28 N CB 0.876 39.392 38.487 0.049 0.000 1.231 28 N HN 0.159 nan 8.380 nan 0.000 0.503 29 F N 0.119 119.993 119.950 -0.126 0.000 1.820 29 F HA 0.090 4.617 4.527 0.000 0.000 0.244 29 F C 0.183 175.866 175.800 -0.194 0.000 1.277 29 F CA -0.143 57.769 58.000 -0.147 0.000 1.208 29 F CB -0.468 38.429 39.000 -0.171 0.000 2.097 29 F HN -0.038 nan 8.300 nan 0.000 0.104 30 L N 1.423 122.359 121.223 -0.477 0.000 1.941 30 L HA -0.232 4.108 4.340 0.000 0.000 0.224 30 L C 2.216 178.883 176.870 -0.339 0.000 1.081 30 L CA 2.593 57.117 54.840 -0.525 0.000 0.784 30 L CB -1.256 40.537 42.059 -0.444 0.000 0.894 30 L HN 0.327 nan 8.230 nan 0.000 0.436 31 V N 0.022 119.804 119.914 -0.220 0.000 2.231 31 V HA -0.125 3.995 4.120 0.000 0.000 0.248 31 V C -1.476 174.534 176.094 -0.140 0.000 1.054 31 V CA 1.311 63.523 62.300 -0.146 0.000 1.015 31 V CB -1.951 29.813 31.823 -0.098 0.000 0.638 31 V HN 0.387 nan 8.190 nan 0.000 0.444 32 P HA 0.108 nan 4.420 nan 0.000 0.276 32 P C 0.170 177.388 177.300 -0.137 0.000 1.264 32 P CA 0.466 63.505 63.100 -0.101 0.000 0.769 32 P CB 1.377 33.042 31.700 -0.058 0.000 0.840 33 Q N 1.679 121.412 119.800 -0.111 0.000 2.454 33 Q HA -0.256 4.084 4.340 0.000 0.000 0.167 33 Q C 1.217 177.118 176.000 -0.165 0.000 2.377 33 Q CA 2.126 57.861 55.803 -0.113 0.000 0.877 33 Q CB -1.882 26.802 28.738 -0.090 0.000 0.837 33 Q HN 0.653 nan 8.270 nan 0.000 0.783 34 G N 0.037 108.677 108.800 -0.267 0.000 2.937 34 G HA2 0.210 4.170 3.960 0.000 0.000 0.160 34 G HA3 0.210 4.170 3.960 0.000 0.000 0.160 34 G C -0.635 174.137 174.900 -0.213 0.000 1.863 34 G CA 0.514 45.413 45.100 -0.336 0.000 0.941 34 G HN 0.157 nan 8.290 nan 0.000 0.419 35 K N 0.520 120.793 120.400 -0.212 0.000 2.521 35 K HA 0.710 5.030 4.320 0.000 0.000 0.248 35 K C -0.127 176.405 176.600 -0.113 0.000 0.978 35 K CA -0.303 55.907 56.287 -0.129 0.000 0.947 35 K CB 1.364 33.805 32.500 -0.099 0.000 1.165 35 K HN 0.504 nan 8.250 nan 0.000 0.445 36 A N 1.767 124.534 122.820 -0.089 0.000 2.586 36 A HA 0.267 4.587 4.320 0.000 0.000 0.231 36 A C 0.956 178.505 177.584 -0.058 0.000 1.055 36 A CA 0.513 52.506 52.037 -0.073 0.000 0.756 36 A CB -0.025 18.943 19.000 -0.054 0.000 0.988 36 A HN 1.008 nan 8.150 nan 0.000 0.509 37 V N -3.120 116.762 119.914 -0.054 0.000 3.119 37 V HA 0.201 4.321 4.120 0.000 0.000 0.245 37 V C -2.221 173.853 176.094 -0.033 0.000 1.598 37 V CA 0.007 62.282 62.300 -0.041 0.000 1.116 37 V CB -1.044 30.753 31.823 -0.043 0.000 0.981 37 V HN 0.649 nan 8.190 nan 0.000 0.430 38 P HA -0.194 nan 4.420 nan 0.000 0.127 38 P C 0.539 177.823 177.300 -0.026 0.000 0.751 38 P CA 1.955 65.035 63.100 -0.033 0.000 1.081 38 P CB -0.814 30.859 31.700 -0.044 0.000 1.493 39 A N 2.887 125.697 122.820 -0.017 0.000 2.958 39 A HA 0.247 4.567 4.320 0.000 0.000 0.247 39 A C 0.882 178.465 177.584 -0.001 0.000 1.679 39 A CA 0.087 52.120 52.037 -0.007 0.000 1.345 39 A CB -0.841 18.151 19.000 -0.013 0.000 1.013 39 A HN 0.444 nan 8.150 nan 0.000 0.641 40 T N -2.353 112.196 114.554 -0.009 0.000 2.788 40 T HA 0.502 4.852 4.350 0.000 0.000 0.296 40 T C 0.678 175.373 174.700 -0.008 0.000 1.009 40 T CA -0.747 61.347 62.100 -0.009 0.000 0.949 40 T CB 1.476 70.331 68.868 -0.022 0.000 0.946 40 T HN 0.287 nan 8.240 nan 0.000 0.453 41 K N 1.882 122.291 120.400 0.016 0.000 3.013 41 K HA -0.329 3.991 4.320 0.000 0.000 0.277 41 K C 2.029 178.645 176.600 0.028 0.000 0.694 41 K CA 2.232 58.539 56.287 0.032 0.000 1.164 41 K CB -1.025 31.488 32.500 0.021 0.000 0.824 41 K HN 0.559 nan 8.250 nan 0.000 0.710 42 K N 0.466 120.847 120.400 -0.031 0.000 2.023 42 K HA -0.232 4.088 4.320 0.000 0.000 0.227 42 K C 1.727 178.192 176.600 -0.225 0.000 1.054 42 K CA 2.396 58.601 56.287 -0.138 0.000 0.977 42 K CB -0.929 31.433 32.500 -0.230 0.000 0.733 42 K HN 0.454 nan 8.250 nan 0.000 0.451 43 N N 0.830 119.400 118.700 -0.217 0.000 2.104 43 N HA -0.179 4.561 4.740 0.000 0.000 0.190 43 N C 2.186 177.758 175.510 0.103 0.000 1.024 43 N CA 1.504 54.472 53.050 -0.136 0.000 0.853 43 N CB -0.491 37.945 38.487 -0.085 0.000 1.008 43 N HN 0.278 nan 8.380 nan 0.000 0.424 44 I N 2.087 122.731 120.570 0.124 0.000 2.053 44 I HA -0.280 3.890 4.170 0.000 0.000 0.227 44 I C 2.316 178.691 176.117 0.430 0.000 1.017 44 I CA 1.386 62.834 61.300 0.247 0.000 1.315 44 I CB -0.504 37.601 38.000 0.176 0.000 1.036 44 I HN 0.043 nan 8.210 nan 0.000 0.386 45 E N 0.552 120.931 120.200 0.299 0.000 2.208 45 E HA -0.259 4.091 4.350 0.000 0.000 0.202 45 E C 2.005 178.690 176.600 0.141 0.000 1.014 45 E CA 1.549 58.055 56.400 0.176 0.000 0.819 45 E CB -0.456 29.332 29.700 0.146 0.000 0.735 45 E HN 0.430 nan 8.360 nan 0.000 0.469 46 F N 0.618 120.586 119.950 0.029 0.000 2.449 46 F HA -0.152 4.375 4.527 0.000 0.000 0.299 46 F C 1.970 177.786 175.800 0.026 0.000 1.092 46 F CA 0.700 58.706 58.000 0.011 0.000 1.446 46 F CB -0.642 38.381 39.000 0.038 0.000 1.084 46 F HN 0.094 nan 8.300 nan 0.000 0.567 47 F N -0.532 119.507 119.950 0.147 0.000 2.512 47 F HA 0.084 4.611 4.527 0.000 0.000 0.296 47 F C 1.858 177.677 175.800 0.031 0.000 1.110 47 F CA 0.478 58.523 58.000 0.075 0.000 1.446 47 F CB -0.703 38.333 39.000 0.061 0.000 1.092 47 F HN -0.199 nan 8.300 nan 0.000 0.554 48 E N 1.888 121.524 120.200 -0.941 0.000 2.038 48 E HA -0.196 4.154 4.350 0.000 0.000 0.195 48 E C 2.346 178.737 176.600 -0.348 0.000 1.000 48 E CA 1.485 57.401 56.400 -0.806 0.000 0.803 48 E CB -0.933 28.413 29.700 -0.589 0.000 0.750 48 E HN 0.509 nan 8.360 nan 0.000 0.448 49 A N 1.286 123.951 122.820 -0.259 0.000 2.259 49 A HA -0.139 4.181 4.320 0.000 0.000 0.212 49 A C 1.996 179.519 177.584 -0.102 0.000 1.178 49 A CA 1.110 53.042 52.037 -0.175 0.000 0.734 49 A CB -0.435 18.442 19.000 -0.206 0.000 0.774 49 A HN 0.095 nan 8.150 nan 0.000 0.481 50 R N -1.791 118.667 120.500 -0.070 0.000 2.369 50 R HA 0.233 4.573 4.340 0.000 0.000 0.210 50 R C 1.604 177.932 176.300 0.046 0.000 0.881 50 R CA 0.337 56.445 56.100 0.014 0.000 1.031 50 R CB 0.206 30.556 30.300 0.083 0.000 1.184 50 R HN 0.422 nan 8.270 nan 0.000 0.581 51 R N -0.962 119.560 120.500 0.037 0.000 2.428 51 R HA 0.322 4.662 4.340 0.000 0.000 0.193 51 R C 1.738 178.048 176.300 0.016 0.000 0.852 51 R CA 0.692 56.847 56.100 0.092 0.000 1.055 51 R CB 0.349 30.835 30.300 0.310 0.000 1.343 51 R HN 0.088 nan 8.270 nan 0.000 0.655 52 A N 1.478 124.243 122.820 -0.091 0.000 2.225 52 A HA -0.109 4.211 4.320 0.000 0.000 0.215 52 A C 0.765 178.310 177.584 -0.066 0.000 1.164 52 A CA 1.128 53.107 52.037 -0.096 0.000 0.710 52 A CB -0.175 18.710 19.000 -0.191 0.000 0.780 52 A HN 0.273 nan 8.150 nan 0.000 0.473 53 E N -0.557 119.610 120.200 -0.056 0.000 2.651 53 E HA 0.238 4.588 4.350 0.000 0.000 0.213 53 E C -0.103 176.484 176.600 -0.022 0.000 1.028 53 E CA -0.274 56.100 56.400 -0.043 0.000 1.183 53 E CB 0.371 30.040 29.700 -0.053 0.000 1.188 53 E HN 0.362 nan 8.360 nan 0.000 0.444 54 L N 0.347 121.563 121.223 -0.011 0.000 2.854 54 L HA 0.024 4.364 4.340 0.000 0.000 0.249 54 L C 2.065 178.932 176.870 -0.005 0.000 1.091 54 L CA 0.712 55.550 54.840 -0.003 0.000 0.935 54 L CB 0.062 42.127 42.059 0.010 0.000 1.367 54 L HN 0.206 nan 8.230 nan 0.000 0.524 55 E N 1.157 121.355 120.200 -0.002 0.000 2.400 55 E HA 0.019 4.369 4.350 0.000 0.000 0.195 55 E C 1.493 178.088 176.600 -0.008 0.000 1.012 55 E CA 0.919 57.317 56.400 -0.003 0.000 0.875 55 E CB 0.287 29.991 29.700 0.006 0.000 0.859 55 E HN 0.184 nan 8.360 nan 0.000 0.498 56 A N 1.282 124.095 122.820 -0.012 0.000 2.225 56 A HA -0.088 4.232 4.320 0.000 0.000 0.215 56 A C 1.771 179.349 177.584 -0.011 0.000 1.164 56 A CA 1.022 53.051 52.037 -0.013 0.000 0.710 56 A CB -0.330 18.658 19.000 -0.019 0.000 0.780 56 A HN 0.046 nan 8.150 nan 0.000 0.473 57 K N -0.574 119.819 120.400 -0.012 0.000 2.211 57 K HA 0.037 4.357 4.320 0.000 0.000 0.203 57 K C 1.195 177.788 176.600 -0.012 0.000 1.050 57 K CA 0.616 56.896 56.287 -0.012 0.000 0.945 57 K CB -0.454 32.034 32.500 -0.019 0.000 0.732 57 K HN 0.377 nan 8.250 nan 0.000 0.451 58 L N -0.469 120.746 121.223 -0.012 0.000 2.633 58 L HA -0.063 4.277 4.340 0.000 0.000 0.235 58 L C 1.474 178.343 176.870 -0.001 0.000 1.163 58 L CA 1.171 56.006 54.840 -0.009 0.000 0.859 58 L CB -0.478 41.577 42.059 -0.007 0.000 0.973 58 L HN 0.181 nan 8.230 nan 0.000 0.451 59 A N -2.055 120.764 122.820 -0.001 0.000 1.935 59 A HA 0.107 4.427 4.320 0.000 0.000 0.202 59 A C 2.094 179.679 177.584 0.003 0.000 1.772 59 A CA 0.177 52.215 52.037 0.002 0.000 1.013 59 A CB -0.177 18.823 19.000 -0.000 0.000 1.077 59 A HN 0.174 nan 8.150 nan 0.000 0.565 60 E N 0.726 120.925 120.200 -0.001 0.000 2.008 60 E HA -0.085 4.265 4.350 0.000 0.000 0.191 60 E C 1.990 178.593 176.600 0.005 0.000 0.986 60 E CA 1.848 58.248 56.400 0.000 0.000 0.807 60 E CB -0.351 29.346 29.700 -0.005 0.000 0.766 60 E HN 0.163 nan 8.360 nan 0.000 0.450 61 V N 1.918 121.835 119.914 0.004 0.000 2.295 61 V HA -0.251 3.869 4.120 0.000 0.000 0.246 61 V C 2.827 178.935 176.094 0.023 0.000 1.049 61 V CA 1.491 63.799 62.300 0.012 0.000 1.024 61 V CB -0.533 31.295 31.823 0.008 0.000 0.648 61 V HN 0.281 nan 8.190 nan 0.000 0.447 62 L N 0.028 121.261 121.223 0.017 0.000 1.990 62 L HA -0.242 4.098 4.340 0.000 0.000 0.213 62 L C 2.671 179.559 176.870 0.030 0.000 1.072 62 L CA 1.863 56.719 54.840 0.026 0.000 0.755 62 L CB -0.747 41.320 42.059 0.013 0.000 0.889 62 L HN 0.395 nan 8.230 nan 0.000 0.432 63 A N -0.447 122.386 122.820 0.021 0.000 2.084 63 A HA -0.162 4.159 4.320 0.000 0.000 0.221 63 A C 2.048 179.644 177.584 0.021 0.000 1.161 63 A CA 1.712 53.761 52.037 0.020 0.000 0.653 63 A CB -0.574 18.434 19.000 0.013 0.000 0.802 63 A HN 0.467 nan 8.150 nan 0.000 0.457 64 A N -2.161 120.673 122.820 0.023 0.000 2.379 64 A HA 0.628 4.948 4.320 0.000 0.000 0.236 64 A C 1.007 178.606 177.584 0.026 0.000 1.272 64 A CA 0.878 52.928 52.037 0.021 0.000 0.886 64 A CB -0.315 18.696 19.000 0.017 0.000 0.962 64 A HN 1.423 nan 8.150 nan 0.000 0.504 65 A N -0.429 122.412 122.820 0.036 0.000 2.441 65 A HA 0.216 4.536 4.320 0.000 0.000 0.209 65 A C 0.596 178.210 177.584 0.051 0.000 1.645 65 A CA 0.406 52.465 52.037 0.038 0.000 1.362 65 A CB -0.904 18.126 19.000 0.050 0.000 1.035 65 A HN 0.438 nan 8.150 nan 0.000 0.487 66 N N 0.083 118.811 118.700 0.046 0.000 2.460 66 N HA 0.208 4.948 4.740 0.000 0.000 0.193 66 N C 1.350 176.890 175.510 0.050 0.000 1.080 66 N CA 1.256 54.334 53.050 0.048 0.000 0.869 66 N CB 0.038 38.550 38.487 0.042 0.000 1.201 66 N HN 0.321 nan 8.380 nan 0.000 0.457 67 A N 0.858 123.704 122.820 0.042 0.000 2.263 67 A HA 0.061 4.381 4.320 0.000 0.000 0.205 67 A C 1.834 179.447 177.584 0.048 0.000 1.226 67 A CA -0.020 52.041 52.037 0.041 0.000 0.810 67 A CB -0.672 18.346 19.000 0.029 0.000 0.784 67 A HN 0.164 nan 8.150 nan 0.000 0.486 68 R N 0.172 120.711 120.500 0.065 0.000 2.171 68 R HA -0.254 4.086 4.340 0.000 0.000 0.232 68 R C 2.341 178.689 176.300 0.080 0.000 1.116 68 R CA 1.970 58.126 56.100 0.093 0.000 0.901 68 R CB -1.235 29.149 30.300 0.140 0.000 0.850 68 R HN 0.543 nan 8.270 nan 0.000 0.431 69 A N 1.445 124.324 122.820 0.099 0.000 2.139 69 A HA -0.170 4.150 4.320 0.000 0.000 0.221 69 A C 1.840 179.451 177.584 0.045 0.000 1.159 69 A CA 1.681 53.768 52.037 0.083 0.000 0.662 69 A CB -0.220 18.846 19.000 0.109 0.000 0.796 69 A HN 0.398 nan 8.150 nan 0.000 0.463 70 E N 0.237 120.461 120.200 0.040 0.000 2.075 70 E HA -0.056 4.294 4.350 0.000 0.000 0.190 70 E C 1.717 178.322 176.600 0.009 0.000 0.969 70 E CA 1.030 57.444 56.400 0.023 0.000 0.815 70 E CB -0.485 29.230 29.700 0.026 0.000 0.776 70 E HN 0.678 nan 8.360 nan 0.000 0.457 71 K N 0.691 121.096 120.400 0.008 0.000 2.211 71 K HA 0.064 4.384 4.320 0.000 0.000 0.203 71 K C 1.177 177.759 176.600 -0.030 0.000 1.050 71 K CA 0.622 56.905 56.287 -0.006 0.000 0.945 71 K CB 0.453 32.954 32.500 0.001 0.000 0.732 71 K HN 0.074 nan 8.250 nan 0.000 0.451 72 I N 1.144 121.689 120.570 -0.041 0.000 2.521 72 I HA 0.087 4.257 4.170 0.000 0.000 0.277 72 I C -0.568 175.509 176.117 -0.066 0.000 1.054 72 I CA -0.262 60.987 61.300 -0.085 0.000 1.117 72 I CB 0.416 38.309 38.000 -0.179 0.000 1.217 72 I HN 0.257 nan 8.210 nan 0.000 0.469 73 N N 4.231 122.903 118.700 -0.046 0.000 2.406 73 N HA 0.153 4.893 4.740 0.000 0.000 0.271 73 N C 1.073 176.566 175.510 -0.028 0.000 0.917 73 N CA 0.163 53.196 53.050 -0.029 0.000 0.905 73 N CB 0.187 38.669 38.487 -0.007 0.000 1.767 73 N HN 0.330 nan 8.380 nan 0.000 0.863 74 A N 1.396 124.202 122.820 -0.024 0.000 2.291 74 A HA 0.279 4.599 4.320 0.000 0.000 0.220 74 A C 0.737 178.304 177.584 -0.029 0.000 1.262 74 A CA -0.330 51.694 52.037 -0.021 0.000 0.867 74 A CB -0.747 18.244 19.000 -0.015 0.000 0.888 74 A HN 0.413 nan 8.150 nan 0.000 0.487 75 L N 0.827 122.025 121.223 -0.043 0.000 2.581 75 L HA -0.081 4.259 4.340 0.000 0.000 0.299 75 L C 0.251 177.096 176.870 -0.041 0.000 1.261 75 L CA 0.132 54.940 54.840 -0.053 0.000 0.866 75 L CB 0.356 42.367 42.059 -0.080 0.000 1.113 75 L HN 0.506 nan 8.230 nan 0.000 0.514 76 E N 2.367 122.543 120.200 -0.039 0.000 2.465 76 E HA -0.010 4.340 4.350 0.000 0.000 0.260 76 E C -0.149 176.433 176.600 -0.031 0.000 0.980 76 E CA -0.138 56.244 56.400 -0.030 0.000 0.927 76 E CB 0.161 29.845 29.700 -0.028 0.000 0.934 76 E HN 0.503 nan 8.360 nan 0.000 0.459 77 T N 2.513 117.054 114.554 -0.022 0.000 2.609 77 T HA -0.040 4.310 4.350 0.000 0.000 0.257 77 T C 0.282 174.969 174.700 -0.022 0.000 1.032 77 T CA -0.223 61.865 62.100 -0.019 0.000 1.244 77 T CB -0.267 68.594 68.868 -0.011 0.000 1.003 77 T HN 0.186 nan 8.240 nan 0.000 0.507 78 V N 5.578 125.474 119.914 -0.031 0.000 2.420 78 V HA 0.001 4.121 4.120 0.000 0.000 0.274 78 V C 1.222 177.305 176.094 -0.019 0.000 1.003 78 V CA 0.491 62.770 62.300 -0.035 0.000 1.092 78 V CB -0.236 31.553 31.823 -0.056 0.000 1.002 78 V HN 0.945 nan 8.190 nan 0.000 0.473 79 T N 6.386 120.932 114.554 -0.012 0.000 3.218 79 T HA 0.408 4.758 4.350 0.000 0.000 0.236 79 T C 0.350 175.051 174.700 0.003 0.000 1.005 79 T CA -0.043 62.056 62.100 -0.002 0.000 1.055 79 T CB -0.482 68.386 68.868 0.000 0.000 1.136 79 T HN 0.418 nan 8.240 nan 0.000 0.577 80 I N 2.754 123.324 120.570 0.001 0.000 2.256 80 I HA 0.346 4.516 4.170 0.000 0.000 0.294 80 I C 1.056 177.187 176.117 0.023 0.000 1.127 80 I CA -0.728 60.577 61.300 0.008 0.000 1.247 80 I CB 0.175 38.174 38.000 -0.001 0.000 1.460 80 I HN 0.357 nan 8.210 nan 0.000 0.511 81 A N 4.315 127.152 122.820 0.029 0.000 2.492 81 A HA 0.124 4.444 4.320 0.000 0.000 0.236 81 A C 0.820 178.434 177.584 0.051 0.000 1.078 81 A CA 0.086 52.147 52.037 0.040 0.000 0.773 81 A CB 0.417 19.442 19.000 0.043 0.000 1.023 81 A HN 0.610 nan 8.150 nan 0.000 0.504 82 S N 0.454 116.190 115.700 0.060 0.000 2.668 82 S HA 0.298 4.768 4.470 0.000 0.000 0.244 82 S C -0.474 174.187 174.600 0.101 0.000 1.140 82 S CA -0.424 57.819 58.200 0.071 0.000 1.134 82 S CB -0.806 62.429 63.200 0.059 0.000 0.954 82 S HN 0.623 nan 8.310 nan 0.000 0.490 83 K N 1.103 121.588 120.400 0.142 0.000 4.361 83 K HA -0.155 4.165 4.320 0.000 0.000 0.294 83 K C -0.088 176.648 176.600 0.227 0.000 0.970 83 K CA 0.868 57.326 56.287 0.286 0.000 0.913 83 K CB -2.068 30.712 32.500 0.466 0.000 1.583 83 K HN 0.663 nan 8.250 nan 0.000 0.438 84 A N 1.082 123.977 122.820 0.125 0.000 2.396 84 A HA 0.619 4.939 4.320 0.000 0.000 0.279 84 A C 1.079 178.698 177.584 0.058 0.000 1.165 84 A CA 0.918 52.961 52.037 0.010 0.000 0.824 84 A CB 0.699 19.710 19.000 0.019 0.000 1.100 84 A HN 0.824 nan 8.150 nan 0.000 0.516 85 G N 0.627 109.314 108.800 -0.189 0.000 2.696 85 G HA2 0.422 4.382 3.960 0.000 0.000 0.151 85 G HA3 0.422 4.382 3.960 0.000 0.000 0.151 85 G C -0.866 173.896 174.900 -0.232 0.000 1.197 85 G CA 0.148 45.220 45.100 -0.047 0.000 1.053 85 G HN 0.542 nan 8.290 nan 0.000 0.546 86 D N 0.808 121.152 120.400 -0.093 0.000 2.755 86 D HA -0.156 4.484 4.640 0.000 0.000 0.227 86 D C 0.832 177.103 176.300 -0.048 0.000 1.211 86 D CA 1.698 55.661 54.000 -0.062 0.000 0.663 86 D CB -0.666 39.998 40.800 -0.227 0.000 0.983 86 D HN 0.827 nan 8.370 nan 0.000 0.407 87 E N -1.432 118.771 120.200 0.005 0.000 2.735 87 E HA -0.323 4.027 4.350 0.000 0.000 0.261 87 E C 0.976 177.561 176.600 -0.026 0.000 1.137 87 E CA 1.313 57.712 56.400 -0.002 0.000 0.754 87 E CB -1.021 28.681 29.700 0.004 0.000 1.352 87 E HN 0.852 nan 8.360 nan 0.000 0.430 88 G N -1.523 107.246 108.800 -0.051 0.000 2.370 88 G HA2 -0.147 3.813 3.960 0.000 0.000 0.174 88 G HA3 -0.147 3.813 3.960 0.000 0.000 0.174 88 G C 0.236 175.079 174.900 -0.095 0.000 1.002 88 G CA 0.126 45.192 45.100 -0.058 0.000 0.730 88 G HN 0.127 nan 8.290 nan 0.000 0.497 89 K N -0.884 119.423 120.400 -0.157 0.000 2.247 89 K HA 0.945 5.265 4.320 0.000 0.000 0.264 89 K C -0.466 175.924 176.600 -0.351 0.000 1.034 89 K CA -0.398 55.761 56.287 -0.212 0.000 1.129 89 K CB 0.820 33.194 32.500 -0.210 0.000 1.646 89 K HN 0.108 nan 8.250 nan 0.000 0.738 90 L N -1.180 119.766 121.223 -0.461 0.000 2.510 90 L HA 0.366 4.706 4.340 0.000 0.000 0.252 90 L C 0.068 176.479 176.870 -0.764 0.000 1.091 90 L CA -0.277 54.202 54.840 -0.602 0.000 0.888 90 L CB 1.021 42.947 42.059 -0.223 0.000 1.507 90 L HN 0.596 nan 8.230 nan 0.000 0.407 91 F N -1.321 118.635 119.950 0.010 0.000 2.729 91 F HA 0.413 4.940 4.527 0.000 0.000 0.304 91 F C 1.387 177.194 175.800 0.012 0.000 1.008 91 F CA -0.230 57.776 58.000 0.010 0.000 1.188 91 F CB -0.434 38.571 39.000 0.008 0.000 0.980 91 F HN 0.447 nan 8.300 nan 0.000 0.627 92 G N 0.888 109.810 108.800 0.204 0.000 2.630 92 G HA2 0.305 4.265 3.960 0.000 0.000 0.236 92 G HA3 0.305 4.265 3.960 0.000 0.000 0.236 92 G C -0.281 174.667 174.900 0.079 0.000 1.248 92 G CA -0.173 45.002 45.100 0.126 0.000 0.844 92 G HN 0.123 nan 8.290 nan 0.000 0.588 93 S N 0.632 116.373 115.700 0.068 0.000 2.429 93 S HA 0.425 4.895 4.470 0.000 0.000 0.302 93 S C -0.150 174.485 174.600 0.058 0.000 1.115 93 S CA -0.512 57.721 58.200 0.055 0.000 1.095 93 S CB 1.084 64.314 63.200 0.049 0.000 0.987 93 S HN 0.361 nan 8.310 nan 0.000 0.474 94 I N 3.597 124.204 120.570 0.063 0.000 2.354 94 I HA 0.509 4.679 4.170 0.000 0.000 0.286 94 I C 0.921 177.094 176.117 0.093 0.000 1.007 94 I CA 0.082 61.437 61.300 0.092 0.000 1.167 94 I CB 0.503 38.577 38.000 0.123 0.000 1.320 94 I HN 0.864 nan 8.210 nan 0.000 0.458 95 G N 4.482 113.336 108.800 0.090 0.000 2.916 95 G HA2 0.082 4.042 3.960 0.000 0.000 0.144 95 G HA3 0.082 4.042 3.960 0.000 0.000 0.144 95 G C 0.712 175.657 174.900 0.076 0.000 1.484 95 G CA 0.778 45.926 45.100 0.080 0.000 0.984 95 G HN 0.412 nan 8.290 nan 0.000 0.720 96 T N -1.146 113.440 114.554 0.053 0.000 3.151 96 T HA 0.182 4.532 4.350 0.000 0.000 0.239 96 T C 2.114 176.839 174.700 0.041 0.000 0.979 96 T CA 1.064 63.192 62.100 0.046 0.000 1.194 96 T CB 0.135 69.022 68.868 0.032 0.000 0.982 96 T HN 0.296 nan 8.240 nan 0.000 0.428 97 R N 2.314 122.834 120.500 0.034 0.000 2.113 97 R HA -0.184 4.156 4.340 0.000 0.000 0.231 97 R C 2.313 178.628 176.300 0.025 0.000 1.129 97 R CA 2.631 58.748 56.100 0.029 0.000 0.915 97 R CB -0.840 29.474 30.300 0.025 0.000 0.837 97 R HN 0.616 nan 8.270 nan 0.000 0.430 98 D N 0.508 120.922 120.400 0.024 0.000 2.203 98 D HA -0.224 4.416 4.640 0.000 0.000 0.199 98 D C 1.892 178.187 176.300 -0.008 0.000 0.997 98 D CA 1.375 55.384 54.000 0.015 0.000 0.863 98 D CB -0.233 40.583 40.800 0.027 0.000 0.928 98 D HN 0.328 nan 8.370 nan 0.000 0.458 99 I N 1.743 122.307 120.570 -0.009 0.000 2.193 99 I HA -0.114 4.056 4.170 0.000 0.000 0.240 99 I C 2.943 179.053 176.117 -0.011 0.000 1.084 99 I CA 0.984 62.252 61.300 -0.054 0.000 1.365 99 I CB -1.517 36.460 38.000 -0.039 0.000 1.064 99 I HN 0.048 nan 8.210 nan 0.000 0.410 100 A N 0.552 123.402 122.820 0.051 0.000 1.872 100 A HA -0.233 4.087 4.320 0.000 0.000 0.214 100 A C 2.007 179.616 177.584 0.043 0.000 1.187 100 A CA 1.856 53.955 52.037 0.103 0.000 0.614 100 A CB -0.857 18.225 19.000 0.136 0.000 0.826 100 A HN 0.417 nan 8.150 nan 0.000 0.442 101 D N -0.005 120.410 120.400 0.025 0.000 2.392 101 D HA 0.108 4.748 4.640 0.000 0.000 0.228 101 D C 1.183 177.477 176.300 -0.010 0.000 1.003 101 D CA 0.787 54.793 54.000 0.010 0.000 0.917 101 D CB -0.175 40.632 40.800 0.011 0.000 0.890 101 D HN 0.317 nan 8.370 nan 0.000 0.532 102 A N 0.046 122.851 122.820 -0.025 0.000 2.324 102 A HA 0.275 4.595 4.320 0.000 0.000 0.240 102 A C 1.399 178.948 177.584 -0.059 0.000 1.347 102 A CA 0.513 52.525 52.037 -0.043 0.000 1.036 102 A CB -0.655 18.308 19.000 -0.061 0.000 0.917 102 A HN 0.296 nan 8.150 nan 0.000 0.519 103 V N -5.297 114.587 119.914 -0.051 0.000 3.480 103 V HA 0.189 4.309 4.120 0.000 0.000 0.263 103 V C 1.192 177.261 176.094 -0.041 0.000 1.442 103 V CA 1.029 63.290 62.300 -0.064 0.000 1.053 103 V CB -0.466 31.305 31.823 -0.088 0.000 0.846 103 V HN 0.280 nan 8.190 nan 0.000 0.440 104 T N 1.761 116.300 114.554 -0.026 0.000 4.210 104 T HA 0.448 4.798 4.350 0.000 0.000 0.229 104 T C 1.409 176.099 174.700 -0.017 0.000 0.813 104 T CA 0.876 62.965 62.100 -0.017 0.000 0.888 104 T CB -0.502 68.361 68.868 -0.009 0.000 1.327 104 T HN 0.752 nan 8.240 nan 0.000 0.739 105 A N 1.639 124.445 122.820 -0.022 0.000 1.841 105 A HA 0.283 4.603 4.320 0.000 0.000 0.214 105 A C 2.605 180.180 177.584 -0.015 0.000 1.195 105 A CA 1.408 53.434 52.037 -0.019 0.000 0.611 105 A CB -1.104 17.882 19.000 -0.023 0.000 0.835 105 A HN 0.766 nan 8.150 nan 0.000 0.443 106 A N -2.635 120.176 122.820 -0.016 0.000 1.903 106 A HA 0.419 4.739 4.320 0.000 0.000 0.213 106 A C 1.847 179.425 177.584 -0.010 0.000 1.185 106 A CA 1.933 53.962 52.037 -0.012 0.000 0.628 106 A CB -0.334 18.658 19.000 -0.013 0.000 0.830 106 A HN 1.557 nan 8.150 nan 0.000 0.446 107 G N -1.687 107.107 108.800 -0.011 0.000 3.942 107 G HA2 0.206 4.166 3.960 0.000 0.000 0.219 107 G HA3 0.206 4.166 3.960 0.000 0.000 0.219 107 G C 0.423 175.319 174.900 -0.008 0.000 0.869 107 G CA 0.284 45.379 45.100 -0.008 0.000 0.851 107 G HN 1.316 nan 8.290 nan 0.000 0.560 108 V N -0.158 119.750 119.914 -0.011 0.000 3.388 108 V HA 0.532 4.652 4.120 0.000 0.000 0.301 108 V C -0.176 175.915 176.094 -0.005 0.000 1.160 108 V CA 0.194 62.489 62.300 -0.010 0.000 1.277 108 V CB 1.005 32.818 31.823 -0.017 0.000 1.018 108 V HN 0.393 nan 8.190 nan 0.000 0.504 109 E N 1.039 121.241 120.200 0.002 0.000 2.383 109 E HA 0.762 5.112 4.350 0.000 0.000 0.275 109 E C -0.487 176.129 176.600 0.027 0.000 0.918 109 E CA -0.362 56.044 56.400 0.011 0.000 0.764 109 E CB 2.342 32.048 29.700 0.009 0.000 1.252 109 E HN 0.978 nan 8.360 nan 0.000 0.449 110 V N -2.124 117.816 119.914 0.044 0.000 3.554 110 V HA 1.018 5.138 4.120 0.000 0.000 0.309 110 V C -1.188 174.941 176.094 0.059 0.000 1.435 110 V CA -0.643 61.705 62.300 0.079 0.000 0.978 110 V CB 1.136 33.063 31.823 0.173 0.000 1.144 110 V HN 0.774 nan 8.190 nan 0.000 0.479 111 A N 0.084 122.945 122.820 0.068 0.000 2.515 111 A HA 0.783 5.103 4.320 0.000 0.000 0.298 111 A C -0.322 177.269 177.584 0.012 0.000 1.059 111 A CA -0.216 51.833 52.037 0.020 0.000 0.698 111 A CB 1.751 20.739 19.000 -0.020 0.000 1.289 111 A HN 1.287 nan 8.150 nan 0.000 0.404 112 K N -0.149 120.253 120.400 0.004 0.000 2.790 112 K HA 0.161 4.481 4.320 0.000 0.000 0.229 112 K C 0.429 177.003 176.600 -0.043 0.000 1.040 112 K CA 0.939 57.226 56.287 -0.000 0.000 1.211 112 K CB -0.221 32.288 32.500 0.014 0.000 1.002 112 K HN 0.470 nan 8.250 nan 0.000 0.479 113 S N -0.593 115.052 115.700 -0.092 0.000 2.578 113 S HA 0.135 4.605 4.470 0.000 0.000 0.231 113 S C -0.254 174.232 174.600 -0.191 0.000 0.994 113 S CA -0.730 57.402 58.200 -0.113 0.000 0.956 113 S CB -0.241 62.901 63.200 -0.097 0.000 0.870 113 S HN 0.452 nan 8.310 nan 0.000 0.494 114 E N 1.974 121.986 120.200 -0.312 0.000 3.037 114 E HA 0.415 4.765 4.350 0.000 0.000 0.220 114 E C -0.899 175.444 176.600 -0.428 0.000 1.142 114 E CA -0.570 55.539 56.400 -0.485 0.000 0.888 114 E CB 1.577 30.734 29.700 -0.904 0.000 1.329 114 E HN 0.401 nan 8.360 nan 0.000 0.409 115 V N -0.966 118.854 119.914 -0.157 0.000 2.876 115 V HA 0.609 4.729 4.120 0.000 0.000 0.312 115 V C -0.460 175.656 176.094 0.037 0.000 1.085 115 V CA -1.165 61.126 62.300 -0.015 0.000 0.945 115 V CB 2.261 34.104 31.823 0.033 0.000 1.017 115 V HN 0.494 nan 8.190 nan 0.000 0.428 116 R N 3.352 123.910 120.500 0.096 0.000 2.494 116 R HA 0.737 5.077 4.340 0.000 0.000 0.284 116 R C -2.015 174.343 176.300 0.098 0.000 1.525 116 R CA -0.491 55.673 56.100 0.106 0.000 1.460 116 R CB 0.624 31.016 30.300 0.153 0.000 1.134 116 R HN 0.814 nan 8.270 nan 0.000 0.592 117 L N 5.118 126.389 121.223 0.079 0.000 2.628 117 L HA 0.355 4.695 4.340 0.000 0.000 0.258 117 L C -1.825 175.073 176.870 0.047 0.000 1.027 117 L CA -1.083 53.799 54.840 0.069 0.000 0.910 117 L CB 1.742 43.858 42.059 0.096 0.000 1.157 117 L HN 0.387 nan 8.230 nan 0.000 0.452 118 P HA -0.129 nan 4.420 nan 0.000 0.211 118 P C 0.376 177.688 177.300 0.019 0.000 1.181 118 P CA 1.107 64.222 63.100 0.025 0.000 0.929 118 P CB 0.173 31.885 31.700 0.019 0.000 0.789 119 N N 0.152 118.859 118.700 0.012 0.000 2.492 119 N HA 0.106 4.846 4.740 0.000 0.000 0.260 119 N C 0.289 175.802 175.510 0.005 0.000 1.215 119 N CA 0.344 53.396 53.050 0.004 0.000 0.923 119 N CB 0.250 38.733 38.487 -0.006 0.000 1.092 119 N HN -0.025 nan 8.380 nan 0.000 0.448 120 G N 1.159 109.962 108.800 0.004 0.000 2.398 120 G HA2 0.179 4.139 3.960 0.000 0.000 0.246 120 G HA3 0.179 4.139 3.960 0.000 0.000 0.246 120 G C 0.086 174.978 174.900 -0.013 0.000 1.289 120 G CA -0.458 44.647 45.100 0.008 0.000 0.869 120 G HN 0.434 nan 8.290 nan 0.000 0.543 121 V N 3.544 123.450 119.914 -0.013 0.000 2.509 121 V HA -0.047 4.073 4.120 0.000 0.000 0.297 121 V C 0.837 176.886 176.094 -0.076 0.000 1.014 121 V CA -0.406 61.840 62.300 -0.090 0.000 1.127 121 V CB 0.073 31.832 31.823 -0.107 0.000 0.925 121 V HN 0.462 nan 8.190 nan 0.000 0.480 122 L N 5.865 127.030 121.223 -0.096 0.000 2.499 122 L HA 0.135 4.475 4.340 0.000 0.000 0.281 122 L C 1.379 178.211 176.870 -0.065 0.000 1.234 122 L CA 0.689 55.487 54.840 -0.069 0.000 0.839 122 L CB -0.206 41.811 42.059 -0.069 0.000 1.104 122 L HN 0.509 nan 8.230 nan 0.000 0.500 123 R N 1.467 121.938 120.500 -0.048 0.000 4.792 123 R HA 0.102 4.442 4.340 0.000 0.000 0.205 123 R C -0.048 176.219 176.300 -0.055 0.000 1.875 123 R CA -0.061 56.012 56.100 -0.045 0.000 1.588 123 R CB -0.605 29.666 30.300 -0.049 0.000 1.401 123 R HN 0.802 nan 8.270 nan 0.000 0.834 124 T N -1.726 112.796 114.554 -0.053 0.000 3.485 124 T HA 0.095 4.445 4.350 0.000 0.000 0.237 124 T C 1.234 175.917 174.700 -0.028 0.000 0.947 124 T CA 0.187 62.258 62.100 -0.047 0.000 1.490 124 T CB 0.463 69.300 68.868 -0.051 0.000 2.655 124 T HN 0.291 nan 8.240 nan 0.000 0.416 125 T N -1.427 113.118 114.554 -0.015 0.000 3.310 125 T HA 0.234 4.584 4.350 0.000 0.000 0.266 125 T C 0.871 175.583 174.700 0.019 0.000 0.842 125 T CA 0.685 62.791 62.100 0.009 0.000 0.815 125 T CB -1.015 67.854 68.868 0.001 0.000 1.247 125 T HN 0.687 nan 8.240 nan 0.000 0.697 126 G N 1.102 109.904 108.800 0.003 0.000 2.785 126 G HA2 0.218 4.178 3.960 0.000 0.000 0.256 126 G HA3 0.218 4.178 3.960 0.000 0.000 0.256 126 G C -0.173 174.746 174.900 0.032 0.000 1.248 126 G CA -0.277 44.828 45.100 0.009 0.000 0.914 126 G HN 0.582 nan 8.290 nan 0.000 0.580 127 E N 0.264 120.483 120.200 0.032 0.000 2.558 127 E HA -0.140 4.210 4.350 0.000 0.000 0.235 127 E C -0.079 176.576 176.600 0.091 0.000 1.217 127 E CA -0.123 56.309 56.400 0.053 0.000 0.955 127 E CB -0.233 29.488 29.700 0.034 0.000 1.027 127 E HN 0.454 nan 8.360 nan 0.000 0.491 128 H N 4.503 123.575 119.070 0.004 0.000 3.017 128 H HA 0.051 4.607 4.556 0.000 0.000 0.276 128 H C -0.656 174.680 175.328 0.013 0.000 1.062 128 H CA -0.073 55.981 56.048 0.009 0.000 1.486 128 H CB 0.107 29.875 29.762 0.011 0.000 1.507 128 H HN 0.456 nan 8.280 nan 0.000 0.508 129 E N 4.339 124.742 120.200 0.339 0.000 2.257 129 E HA 0.206 4.556 4.350 0.000 0.000 0.278 129 E C -0.414 176.364 176.600 0.296 0.000 1.049 129 E CA -0.408 56.127 56.400 0.226 0.000 0.876 129 E CB 1.159 30.928 29.700 0.115 0.000 1.035 129 E HN 0.255 nan 8.360 nan 0.000 0.419 130 V N 3.427 123.433 119.914 0.152 0.000 2.266 130 V HA 0.051 4.171 4.120 0.000 0.000 0.266 130 V C -0.104 176.077 176.094 0.145 0.000 1.036 130 V CA -0.730 61.641 62.300 0.118 0.000 0.828 130 V CB 0.652 32.460 31.823 -0.024 0.000 1.081 130 V HN 0.698 nan 8.190 nan 0.000 0.449 131 S N 3.218 119.017 115.700 0.165 0.000 2.686 131 S HA 0.327 4.797 4.470 0.000 0.000 0.324 131 S C -0.167 174.598 174.600 0.275 0.000 1.172 131 S CA -0.346 57.968 58.200 0.189 0.000 1.127 131 S CB -0.415 62.873 63.200 0.146 0.000 1.338 131 S HN 0.364 nan 8.310 nan 0.000 0.547 132 F N 2.671 122.666 119.950 0.074 0.000 2.604 132 F HA 0.015 4.542 4.527 0.000 0.000 0.393 132 F C 1.169 177.020 175.800 0.085 0.000 1.043 132 F CA 0.139 58.172 58.000 0.055 0.000 1.227 132 F CB 0.283 39.299 39.000 0.028 0.000 1.016 132 F HN 0.685 nan 8.300 nan 0.000 0.556 133 Q N 5.892 125.622 119.800 -0.117 0.000 2.824 133 Q HA 0.227 4.567 4.340 0.000 0.000 0.371 133 Q C 0.714 176.530 176.000 -0.306 0.000 1.071 133 Q CA -0.359 55.377 55.803 -0.111 0.000 1.064 133 Q CB 0.527 29.251 28.738 -0.023 0.000 1.332 133 Q HN 0.810 nan 8.270 nan 0.000 0.445 134 V N 1.410 121.108 119.914 -0.361 0.000 2.232 134 V HA -0.129 3.991 4.120 0.000 0.000 0.237 134 V C 0.174 176.081 176.094 -0.310 0.000 1.035 134 V CA 1.617 63.684 62.300 -0.389 0.000 0.988 134 V CB -0.020 31.643 31.823 -0.265 0.000 0.636 134 V HN 0.713 nan 8.190 nan 0.000 0.456 135 H N -1.761 117.137 119.070 -0.287 0.000 2.670 135 H HA 0.395 4.951 4.556 0.000 0.000 0.361 135 H C 1.174 176.223 175.328 -0.464 0.000 1.169 135 H CA -0.247 55.635 56.048 -0.278 0.000 1.198 135 H CB 2.024 31.674 29.762 -0.187 0.000 1.700 135 H HN 0.283 nan 8.280 nan 0.000 0.542 136 S N 0.887 116.458 115.700 -0.215 0.000 2.399 136 S HA -0.165 4.305 4.470 0.000 0.000 0.231 136 S C 1.700 176.106 174.600 -0.323 0.000 1.022 136 S CA 1.158 59.169 58.200 -0.315 0.000 0.983 136 S CB -0.026 63.117 63.200 -0.096 0.000 0.803 136 S HN 0.574 nan 8.310 nan 0.000 0.480 137 E N 0.814 120.896 120.200 -0.197 0.000 2.204 137 E HA -0.044 4.306 4.350 0.000 0.000 0.194 137 E C 0.268 176.828 176.600 -0.068 0.000 0.989 137 E CA 0.462 56.809 56.400 -0.087 0.000 0.824 137 E CB 0.212 29.868 29.700 -0.073 0.000 0.756 137 E HN 0.440 nan 8.360 nan 0.000 0.477 138 V N -2.148 117.634 119.914 -0.219 0.000 2.851 138 V HA 0.570 4.690 4.120 0.000 0.000 0.307 138 V C -0.635 175.272 176.094 -0.312 0.000 1.129 138 V CA -1.116 61.120 62.300 -0.106 0.000 0.932 138 V CB 1.264 33.093 31.823 0.011 0.000 1.024 138 V HN -0.101 nan 8.190 nan 0.000 0.426 139 F N 1.763 121.754 119.950 0.068 0.000 2.631 139 F HA 1.054 5.581 4.527 0.000 0.000 0.350 139 F C 0.624 176.485 175.800 0.102 0.000 1.080 139 F CA -0.159 57.887 58.000 0.078 0.000 1.026 139 F CB 1.859 40.896 39.000 0.062 0.000 1.347 139 F HN 1.024 nan 8.300 nan 0.000 0.501 140 A N 0.189 123.217 122.820 0.346 0.000 2.529 140 A HA 0.895 5.215 4.320 0.000 0.000 0.296 140 A C -1.836 175.869 177.584 0.201 0.000 1.205 140 A CA -0.947 51.234 52.037 0.241 0.000 0.671 140 A CB 1.773 20.923 19.000 0.251 0.000 1.301 140 A HN 0.599 nan 8.150 nan 0.000 0.450 141 K N -0.716 119.751 120.400 0.110 0.000 2.498 141 K HA 0.736 5.056 4.320 0.000 0.000 0.254 141 K C -1.211 175.387 176.600 -0.002 0.000 0.933 141 K CA -0.421 55.909 56.287 0.071 0.000 0.806 141 K CB 2.283 34.814 32.500 0.052 0.000 1.301 141 K HN 0.651 nan 8.250 nan 0.000 0.432 142 V N 1.965 121.874 119.914 -0.008 0.000 3.181 142 V HA 0.635 4.755 4.120 0.000 0.000 0.308 142 V C -0.767 175.305 176.094 -0.037 0.000 1.214 142 V CA -1.043 61.213 62.300 -0.073 0.000 1.053 142 V CB 2.048 33.780 31.823 -0.153 0.000 1.069 142 V HN 0.830 nan 8.190 nan 0.000 0.441 143 I N -0.866 119.669 120.570 -0.059 0.000 2.969 143 I HA 0.979 5.149 4.170 0.000 0.000 0.307 143 I C -1.455 174.622 176.117 -0.068 0.000 1.149 143 I CA -1.043 60.239 61.300 -0.029 0.000 1.008 143 I CB 2.461 40.458 38.000 -0.004 0.000 1.232 143 I HN 0.330 nan 8.210 nan 0.000 0.435 144 V N 2.553 122.449 119.914 -0.029 0.000 2.932 144 V HA 0.526 4.646 4.120 0.000 0.000 0.307 144 V C -1.179 174.950 176.094 0.058 0.000 1.147 144 V CA -0.456 61.824 62.300 -0.034 0.000 0.951 144 V CB 2.117 33.837 31.823 -0.172 0.000 1.031 144 V HN 0.845 nan 8.190 nan 0.000 0.426 145 N N 1.423 120.145 118.700 0.036 0.000 2.430 145 N HA 0.632 5.372 4.740 0.000 0.000 0.290 145 N C -0.979 174.554 175.510 0.038 0.000 1.063 145 N CA -0.247 52.829 53.050 0.044 0.000 0.883 145 N CB 2.128 40.630 38.487 0.026 0.000 1.465 145 N HN 0.446 nan 8.380 nan 0.000 0.493 146 V N 2.434 122.374 119.914 0.044 0.000 2.732 146 V HA 0.529 4.649 4.120 0.000 0.000 0.297 146 V C 0.130 176.241 176.094 0.028 0.000 1.060 146 V CA -0.329 61.993 62.300 0.038 0.000 1.038 146 V CB 1.356 33.200 31.823 0.036 0.000 1.003 146 V HN 0.377 nan 8.190 nan 0.000 0.481 147 V N 1.682 121.615 119.914 0.031 0.000 3.130 147 V HA 0.829 4.949 4.120 0.000 0.000 0.310 147 V C 0.131 176.248 176.094 0.039 0.000 1.158 147 V CA -0.841 61.476 62.300 0.029 0.000 1.029 147 V CB 1.979 33.817 31.823 0.025 0.000 1.057 147 V HN 1.019 nan 8.190 nan 0.000 0.436 148 A N 1.555 124.397 122.820 0.037 0.000 2.302 148 A HA 0.896 5.216 4.320 0.000 0.000 0.285 148 A C -0.152 177.462 177.584 0.050 0.000 1.105 148 A CA -0.122 51.946 52.037 0.051 0.000 0.816 148 A CB 0.612 19.638 19.000 0.043 0.000 1.067 148 A HN 1.082 nan 8.150 nan 0.000 0.489 149 E N 0.000 120.238 120.200 0.063 0.000 2.725 149 E HA 0.000 4.350 4.350 0.000 0.000 0.291 149 E CA 0.000 56.427 56.400 0.045 0.000 0.976 149 E CB 0.000 29.723 29.700 0.039 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440