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 3bbp_1_A DATA FIRST_RESID 14 DATA SEQUENCE FKLVFLGEQS VGKTSLITRF MYDSFDNTYQ ATIGIDFLSK TMYLEDRTVR DATA SEQUENCE LQLWDTAGLE RFRSLIPSYI RDSTVAVVVY DITNVNSFQQ TTKWIDDVRT DATA SEQUENCE ERGSDVIIML VGNKTDLADK RQVSIEEGER KAKELNVMFI ETSAKAGYNV DATA SEQUENCE KQLFRRVAAA L 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 14 F HA 0.000 nan 4.527 nan 0.000 0.279 14 F C 0.000 175.861 175.800 0.102 0.000 0.967 14 F CA 0.000 58.049 58.000 0.082 0.000 1.383 14 F CB 0.000 39.038 39.000 0.064 0.000 1.145 15 K N 6.008 126.320 120.400 -0.146 0.000 2.221 15 K HA 0.831 5.152 4.320 0.001 0.000 0.258 15 K C -1.546 175.048 176.600 -0.010 0.000 0.944 15 K CA -1.042 55.266 56.287 0.035 0.000 0.823 15 K CB 2.670 35.286 32.500 0.192 0.000 1.113 15 K HN 0.332 nan 8.250 nan 0.000 0.431 16 L N 1.418 122.712 121.223 0.118 0.000 2.370 16 L HA 0.553 4.894 4.340 0.001 0.000 0.266 16 L C -1.011 176.004 176.870 0.242 0.000 1.002 16 L CA -0.910 53.985 54.840 0.092 0.000 0.818 16 L CB 2.061 44.168 42.059 0.080 0.000 1.325 16 L HN 0.421 nan 8.230 nan 0.000 0.418 17 V N 2.380 122.358 119.914 0.107 0.000 2.577 17 V HA 0.573 4.693 4.120 0.001 0.000 0.303 17 V C -1.395 174.695 176.094 -0.007 0.000 1.042 17 V CA -0.344 62.087 62.300 0.218 0.000 0.872 17 V CB 1.581 33.529 31.823 0.208 0.000 0.998 17 V HN 0.483 nan 8.190 nan 0.000 0.423 18 F N 7.186 127.155 119.950 0.031 0.000 2.391 18 F HA 0.650 5.177 4.527 0.001 0.000 0.359 18 F C 0.162 175.879 175.800 -0.138 0.000 1.122 18 F CA -0.423 57.546 58.000 -0.052 0.000 1.120 18 F CB 1.271 40.248 39.000 -0.039 0.000 1.142 18 F HN 0.268 nan 8.300 nan 0.000 0.483 19 L N 2.629 123.767 121.223 -0.142 0.000 2.333 19 L HA 1.011 5.351 4.340 0.001 0.000 0.269 19 L C 0.237 176.721 176.870 -0.644 0.000 1.010 19 L CA -0.809 53.749 54.840 -0.470 0.000 0.818 19 L CB 2.142 43.964 42.059 -0.395 0.000 1.306 19 L HN 0.748 nan 8.230 nan 0.000 0.430 20 G N 0.255 108.336 108.800 -1.197 0.000 2.350 20 G HA2 0.129 4.089 3.960 0.001 0.000 0.304 20 G HA3 0.129 4.089 3.960 0.001 0.000 0.304 20 G C -1.444 173.213 174.900 -0.405 0.000 1.421 20 G CA -0.828 43.788 45.100 -0.806 0.000 0.934 20 G HN 0.328 nan 8.290 nan 0.000 0.632 21 E N -0.129 120.092 120.200 0.036 0.000 2.451 21 E HA 0.136 4.487 4.350 0.001 0.000 0.256 21 E C 0.692 177.361 176.600 0.115 0.000 1.294 21 E CA -0.084 56.435 56.400 0.198 0.000 1.005 21 E CB 0.313 30.157 29.700 0.240 0.000 0.990 21 E HN 0.611 nan 8.360 nan 0.000 0.505 22 Q N 0.332 120.217 119.800 0.141 0.000 2.327 22 Q HA 0.042 4.382 4.340 0.001 0.000 0.254 22 Q C -0.145 175.889 176.000 0.057 0.000 0.952 22 Q CA 0.557 56.438 55.803 0.130 0.000 0.884 22 Q CB 0.441 29.272 28.738 0.155 0.000 1.224 22 Q HN 0.676 nan 8.270 nan 0.000 0.422 23 S N 0.661 116.388 115.700 0.045 0.000 3.521 23 S HA -0.197 4.274 4.470 0.001 0.000 0.362 23 S C 0.440 175.009 174.600 -0.052 0.000 1.044 23 S CA 0.937 59.053 58.200 -0.140 0.000 1.091 23 S CB -2.574 60.239 63.200 -0.645 0.000 0.908 23 S HN 0.824 nan 8.310 nan 0.000 0.473 24 V N -3.054 116.877 119.914 0.029 0.000 2.878 24 V HA 0.635 4.755 4.120 0.001 0.000 0.250 24 V C 1.956 178.079 176.094 0.049 0.000 1.075 24 V CA 1.035 63.361 62.300 0.045 0.000 1.096 24 V CB -0.612 31.252 31.823 0.069 0.000 0.724 24 V HN 2.137 nan 8.190 nan 0.000 0.467 25 G N 0.121 108.963 108.800 0.070 0.000 2.148 25 G HA2 -0.146 3.814 3.960 0.001 0.000 0.120 25 G HA3 -0.146 3.814 3.960 0.001 0.000 0.120 25 G C 0.497 175.445 174.900 0.081 0.000 1.034 25 G CA 0.179 45.337 45.100 0.097 0.000 0.710 25 G HN 0.420 nan 8.290 nan 0.000 0.495 26 K N 0.008 120.446 120.400 0.064 0.000 1.985 26 K HA -0.076 4.244 4.320 0.001 0.000 0.210 26 K C 2.550 179.108 176.600 -0.070 0.000 1.047 26 K CA 1.977 58.282 56.287 0.031 0.000 0.932 26 K CB -0.415 32.114 32.500 0.049 0.000 0.716 26 K HN 0.293 nan 8.250 nan 0.000 0.439 27 T N 1.019 115.557 114.554 -0.027 0.000 2.759 27 T HA -0.133 4.218 4.350 0.001 0.000 0.269 27 T C 2.149 176.836 174.700 -0.023 0.000 1.042 27 T CA 1.609 63.679 62.100 -0.049 0.000 1.140 27 T CB -0.219 68.641 68.868 -0.014 0.000 0.864 27 T HN 0.117 nan 8.240 nan 0.000 0.455 28 S N 0.941 116.669 115.700 0.047 0.000 2.387 28 S HA 0.154 4.624 4.470 0.001 0.000 0.226 28 S C 1.974 176.662 174.600 0.147 0.000 1.026 28 S CA 0.553 58.831 58.200 0.131 0.000 0.972 28 S CB -0.326 63.033 63.200 0.267 0.000 0.814 28 S HN 0.365 nan 8.310 nan 0.000 0.477 29 L N 0.972 122.248 121.223 0.089 0.000 2.141 29 L HA -0.003 4.337 4.340 0.001 0.000 0.209 29 L C 2.020 178.941 176.870 0.086 0.000 1.094 29 L CA 0.904 55.811 54.840 0.111 0.000 0.763 29 L CB -0.436 41.693 42.059 0.118 0.000 0.908 29 L HN 0.318 nan 8.230 nan 0.000 0.437 30 I N -0.821 119.694 120.570 -0.092 0.000 2.286 30 I HA -0.224 3.946 4.170 0.001 0.000 0.245 30 I C 2.420 178.492 176.117 -0.076 0.000 1.104 30 I CA 1.287 62.492 61.300 -0.158 0.000 1.397 30 I CB -0.555 37.234 38.000 -0.352 0.000 1.072 30 I HN 0.239 nan 8.210 nan 0.000 0.417 31 T N 0.374 114.920 114.554 -0.012 0.000 2.737 31 T HA -0.196 4.155 4.350 0.001 0.000 0.265 31 T C 1.988 176.729 174.700 0.067 0.000 1.038 31 T CA 1.307 63.442 62.100 0.058 0.000 1.144 31 T CB -0.299 68.642 68.868 0.121 0.000 0.866 31 T HN 0.135 nan 8.240 nan 0.000 0.434 32 R N 0.661 121.234 120.500 0.121 0.000 2.200 32 R HA -0.015 4.325 4.340 0.001 0.000 0.234 32 R C 1.757 178.094 176.300 0.060 0.000 1.127 32 R CA 1.207 57.380 56.100 0.122 0.000 0.989 32 R CB -0.863 29.529 30.300 0.153 0.000 0.869 32 R HN 0.498 nan 8.270 nan 0.000 0.459 33 F N -1.045 118.804 119.950 -0.168 0.000 2.274 33 F HA 0.146 4.674 4.527 0.001 0.000 0.288 33 F C 1.754 177.315 175.800 -0.399 0.000 1.069 33 F CA 0.701 58.502 58.000 -0.332 0.000 1.343 33 F CB 0.008 38.632 39.000 -0.627 0.000 1.089 33 F HN -0.100 nan 8.300 nan 0.000 0.517 34 M N -0.732 118.585 119.600 -0.471 0.000 2.156 34 M HA -0.125 4.355 4.480 0.001 0.000 0.264 34 M C 1.013 176.838 176.300 -0.793 0.000 1.067 34 M CA 1.773 56.579 55.300 -0.823 0.000 1.131 34 M CB -0.923 30.985 32.600 -1.152 0.000 1.368 34 M HN 0.273 nan 8.290 nan 0.000 0.416 35 Y N -1.384 118.825 120.300 -0.152 0.000 2.563 35 Y HA 0.200 4.750 4.550 0.001 0.000 0.250 35 Y C 0.284 176.133 175.900 -0.086 0.000 1.126 35 Y CA -1.196 56.836 58.100 -0.114 0.000 1.231 35 Y CB -0.048 38.364 38.460 -0.081 0.000 1.288 35 Y HN 0.238 nan 8.280 nan 0.000 0.537 36 D N 1.425 121.830 120.400 0.008 0.000 2.708 36 D HA -0.172 4.469 4.640 0.001 0.000 0.236 36 D C -0.152 176.194 176.300 0.076 0.000 1.146 36 D CA 1.031 55.042 54.000 0.017 0.000 0.662 36 D CB -0.716 40.071 40.800 -0.023 0.000 1.059 36 D HN 0.381 nan 8.370 nan 0.000 0.428 37 S N -1.024 114.752 115.700 0.127 0.000 2.709 37 S HA 0.857 5.327 4.470 0.001 0.000 0.302 37 S C -0.712 174.029 174.600 0.235 0.000 1.127 37 S CA -1.015 57.271 58.200 0.143 0.000 0.905 37 S CB 2.414 65.674 63.200 0.101 0.000 1.151 37 S HN 0.326 nan 8.310 nan 0.000 0.510 38 F N 0.672 120.641 119.950 0.031 0.000 2.608 38 F HA 0.617 5.144 4.527 0.001 0.000 0.309 38 F C -1.964 173.852 175.800 0.026 0.000 1.103 38 F CA -0.536 57.484 58.000 0.032 0.000 0.954 38 F CB 2.048 41.067 39.000 0.032 0.000 1.267 38 F HN 0.748 nan 8.300 nan 0.000 0.444 39 D N 3.690 123.605 120.400 -0.809 0.000 2.629 39 D HA 0.313 4.953 4.640 0.001 0.000 0.250 39 D C 0.143 175.975 176.300 -0.780 0.000 1.126 39 D CA -0.261 53.406 54.000 -0.556 0.000 0.852 39 D CB 1.284 41.906 40.800 -0.298 0.000 1.335 39 D HN 0.524 nan 8.370 nan 0.000 0.518 40 N N 1.121 119.597 118.700 -0.373 0.000 2.270 40 N HA -0.058 4.682 4.740 0.001 0.000 0.181 40 N C 0.064 175.524 175.510 -0.083 0.000 1.016 40 N CA 0.729 53.686 53.050 -0.155 0.000 0.870 40 N CB 0.038 38.545 38.487 0.033 0.000 0.979 40 N HN 0.419 nan 8.380 nan 0.000 0.431 41 T N 1.888 116.393 114.554 -0.081 0.000 2.829 41 T HA -0.086 4.264 4.350 0.001 0.000 0.293 41 T C -0.110 174.591 174.700 0.002 0.000 0.970 41 T CA 0.100 62.185 62.100 -0.025 0.000 1.168 41 T CB -0.141 68.700 68.868 -0.046 0.000 0.911 41 T HN 0.071 nan 8.240 nan 0.000 0.535 42 Y N 3.865 124.127 120.300 -0.063 0.000 2.359 42 Y HA 0.339 4.890 4.550 0.001 0.000 0.334 42 Y C 0.199 176.076 175.900 -0.038 0.000 1.058 42 Y CA -1.010 57.061 58.100 -0.050 0.000 1.244 42 Y CB 0.636 39.087 38.460 -0.016 0.000 1.187 42 Y HN 0.573 nan 8.280 nan 0.000 0.510 43 Q N 5.584 124.995 119.800 -0.648 0.000 2.309 43 Q HA 0.658 4.998 4.340 0.001 0.000 0.270 43 Q C -1.220 174.301 176.000 -0.800 0.000 1.023 43 Q CA -0.994 54.406 55.803 -0.672 0.000 0.758 43 Q CB 1.313 29.867 28.738 -0.307 0.000 1.247 43 Q HN 0.958 nan 8.270 nan 0.000 0.455 44 A N 3.186 125.509 122.820 -0.828 0.000 2.520 44 A HA 0.201 4.521 4.320 0.001 0.000 0.245 44 A C 0.082 177.553 177.584 -0.190 0.000 1.072 44 A CA 0.235 52.048 52.037 -0.374 0.000 0.761 44 A CB 0.238 19.170 19.000 -0.114 0.000 1.004 44 A HN 0.724 nan 8.150 nan 0.000 0.499 45 T N 3.545 118.044 114.554 -0.092 0.000 2.834 45 T HA 0.328 4.678 4.350 0.001 0.000 0.298 45 T C 0.197 174.801 174.700 -0.161 0.000 0.966 45 T CA 0.655 62.695 62.100 -0.100 0.000 1.141 45 T CB -0.135 68.706 68.868 -0.045 0.000 0.905 45 T HN 0.405 nan 8.240 nan 0.000 0.535 46 I N 3.168 123.572 120.570 -0.277 0.000 2.354 46 I HA 0.465 4.636 4.170 0.001 0.000 0.292 46 I C 1.284 177.091 176.117 -0.516 0.000 0.989 46 I CA -0.108 60.826 61.300 -0.610 0.000 1.188 46 I CB 1.121 38.765 38.000 -0.593 0.000 1.342 46 I HN 0.903 nan 8.210 nan 0.000 0.457 47 G N 7.488 115.906 108.800 -0.636 0.000 2.574 47 G HA2 -0.274 3.686 3.960 0.001 0.000 0.301 47 G HA3 -0.274 3.686 3.960 0.001 0.000 0.301 47 G C -0.043 174.784 174.900 -0.122 0.000 1.166 47 G CA -0.005 44.954 45.100 -0.234 0.000 0.971 47 G HN 0.576 nan 8.290 nan 0.000 0.542 48 I N 1.685 122.201 120.570 -0.089 0.000 2.603 48 I HA 0.224 4.395 4.170 0.001 0.000 0.276 48 I C -1.199 174.988 176.117 0.116 0.000 1.133 48 I CA -0.769 60.504 61.300 -0.045 0.000 1.070 48 I CB 1.612 39.444 38.000 -0.281 0.000 1.215 48 I HN 0.317 nan 8.210 nan 0.000 0.487 49 D N 4.779 125.235 120.400 0.092 0.000 2.423 49 D HA 0.128 4.769 4.640 0.001 0.000 0.238 49 D C -0.647 175.790 176.300 0.228 0.000 1.142 49 D CA 0.637 54.711 54.000 0.123 0.000 0.884 49 D CB 1.510 42.328 40.800 0.030 0.000 1.199 49 D HN 0.255 nan 8.370 nan 0.000 0.438 50 F N 1.976 121.951 119.950 0.042 0.000 2.493 50 F HA 0.489 5.016 4.527 0.000 0.000 0.329 50 F C -1.518 174.204 175.800 -0.131 0.000 1.126 50 F CA -0.746 57.184 58.000 -0.116 0.000 0.937 50 F CB 0.822 39.707 39.000 -0.191 0.000 1.146 50 F HN 0.133 nan 8.300 nan 0.000 0.442 51 L N 5.062 125.630 121.223 -1.092 0.000 2.401 51 L HA 0.617 4.958 4.340 0.001 0.000 0.266 51 L C -0.779 175.441 176.870 -1.084 0.000 0.991 51 L CA -0.884 53.422 54.840 -0.890 0.000 0.818 51 L CB 2.205 44.010 42.059 -0.423 0.000 1.321 51 L HN 0.661 nan 8.230 nan 0.000 0.413 52 S N 2.123 117.389 115.700 -0.722 0.000 2.540 52 S HA 0.788 5.258 4.470 0.001 0.000 0.275 52 S C -1.328 173.153 174.600 -0.199 0.000 1.123 52 S CA -0.528 57.425 58.200 -0.412 0.000 0.907 52 S CB 1.955 65.008 63.200 -0.246 0.000 1.081 52 S HN 0.573 nan 8.310 nan 0.000 0.476 53 K N 1.446 121.774 120.400 -0.120 0.000 2.562 53 K HA 0.492 4.812 4.320 0.001 0.000 0.267 53 K C -1.404 175.172 176.600 -0.039 0.000 0.938 53 K CA -0.334 55.895 56.287 -0.097 0.000 0.840 53 K CB 1.792 34.182 32.500 -0.183 0.000 1.390 53 K HN 0.530 nan 8.250 nan 0.000 0.428 54 T N 3.990 118.523 114.554 -0.034 0.000 2.782 54 T HA 0.307 4.657 4.350 0.001 0.000 0.298 54 T C -0.251 174.448 174.700 -0.001 0.000 0.944 54 T CA -0.303 61.797 62.100 -0.000 0.000 1.001 54 T CB -0.034 68.837 68.868 0.005 0.000 0.932 54 T HN 0.187 nan 8.240 nan 0.000 0.524 55 M N 3.939 123.555 119.600 0.026 0.000 2.088 55 M HA 0.268 4.748 4.480 0.001 0.000 0.346 55 M C -0.652 175.690 176.300 0.070 0.000 1.111 55 M CA -1.039 54.282 55.300 0.036 0.000 1.017 55 M CB 0.929 33.569 32.600 0.067 0.000 1.568 55 M HN 0.637 nan 8.290 nan 0.000 0.445 56 Y N 5.243 125.522 120.300 -0.034 0.000 2.452 56 Y HA 0.523 5.073 4.550 0.001 0.000 0.348 56 Y C -1.520 174.365 175.900 -0.024 0.000 0.985 56 Y CA -0.165 57.917 58.100 -0.030 0.000 1.214 56 Y CB 0.437 38.878 38.460 -0.031 0.000 1.136 56 Y HN 0.611 nan 8.280 nan 0.000 0.523 57 L N 5.949 126.881 121.223 -0.485 0.000 2.410 57 L HA 0.288 4.628 4.340 0.001 0.000 0.270 57 L C -0.342 176.237 176.870 -0.485 0.000 0.983 57 L CA -1.036 53.568 54.840 -0.394 0.000 0.822 57 L CB 1.975 43.927 42.059 -0.178 0.000 1.285 57 L HN 0.707 nan 8.230 nan 0.000 0.409 58 E N 3.380 123.351 120.200 -0.381 0.000 2.273 58 E HA -0.273 4.077 4.350 0.001 0.000 0.177 58 E C -0.380 176.044 176.600 -0.293 0.000 1.511 58 E CA 0.673 56.919 56.400 -0.257 0.000 0.675 58 E CB -0.472 29.133 29.700 -0.159 0.000 1.094 58 E HN 0.878 nan 8.360 nan 0.000 0.348 59 D N -1.725 118.467 120.400 -0.347 0.000 2.705 59 D HA -0.247 4.393 4.640 0.001 0.000 0.187 59 D C 0.344 176.599 176.300 -0.075 0.000 1.015 59 D CA 2.113 56.050 54.000 -0.106 0.000 1.030 59 D CB -0.891 39.889 40.800 -0.033 0.000 1.100 59 D HN 0.809 nan 8.370 nan 0.000 0.439 60 R N -0.116 120.209 120.500 -0.293 0.000 2.621 60 R HA 0.618 4.959 4.340 0.001 0.000 0.284 60 R C -1.019 175.189 176.300 -0.153 0.000 0.998 60 R CA -0.723 55.322 56.100 -0.091 0.000 0.895 60 R CB 1.258 31.524 30.300 -0.057 0.000 1.195 60 R HN -0.195 nan 8.270 nan 0.000 0.450 61 T N 2.674 117.321 114.554 0.155 0.000 2.814 61 T HA 0.294 4.644 4.350 0.001 0.000 0.297 61 T C 0.541 175.267 174.700 0.043 0.000 0.956 61 T CA -0.499 61.719 62.100 0.197 0.000 1.123 61 T CB 0.994 70.027 68.868 0.275 0.000 0.902 61 T HN 0.388 nan 8.240 nan 0.000 0.528 62 V N 2.499 122.412 119.914 -0.002 0.000 3.211 62 V HA 0.780 4.900 4.120 0.001 0.000 0.319 62 V C 0.103 176.203 176.094 0.011 0.000 1.096 62 V CA -1.275 61.001 62.300 -0.041 0.000 1.029 62 V CB 1.645 33.393 31.823 -0.125 0.000 1.137 62 V HN 0.684 nan 8.190 nan 0.000 0.453 63 R N 0.950 121.465 120.500 0.026 0.000 2.532 63 R HA 0.711 5.051 4.340 0.001 0.000 0.297 63 R C -2.058 174.333 176.300 0.151 0.000 0.984 63 R CA -0.434 55.715 56.100 0.081 0.000 0.884 63 R CB 1.058 31.411 30.300 0.089 0.000 1.182 63 R HN 0.619 nan 8.270 nan 0.000 0.442 64 L N 4.023 125.330 121.223 0.141 0.000 2.325 64 L HA 0.503 4.843 4.340 0.001 0.000 0.281 64 L C -0.376 176.548 176.870 0.090 0.000 1.004 64 L CA -0.449 54.505 54.840 0.189 0.000 0.823 64 L CB 2.008 44.193 42.059 0.210 0.000 1.236 64 L HN 0.483 nan 8.230 nan 0.000 0.415 65 Q N 4.491 124.349 119.800 0.097 0.000 2.257 65 Q HA 0.582 4.922 4.340 0.001 0.000 0.255 65 Q C -1.009 174.914 176.000 -0.127 0.000 0.920 65 Q CA -0.294 55.492 55.803 -0.028 0.000 0.927 65 Q CB 2.442 31.226 28.738 0.077 0.000 1.229 65 Q HN 0.524 nan 8.270 nan 0.000 0.433 66 L N 2.280 123.286 121.223 -0.361 0.000 2.349 66 L HA 0.466 4.807 4.340 0.001 0.000 0.278 66 L C -0.952 175.762 176.870 -0.260 0.000 0.996 66 L CA -0.671 54.064 54.840 -0.175 0.000 0.825 66 L CB 1.162 43.151 42.059 -0.118 0.000 1.243 66 L HN 0.537 nan 8.230 nan 0.000 0.412 67 W N 2.486 123.920 121.300 0.225 0.000 2.294 67 W HA 0.265 4.925 4.660 0.000 0.000 0.314 67 W C 0.001 176.597 176.519 0.129 0.000 1.044 67 W CA -0.460 56.991 57.345 0.177 0.000 1.284 67 W CB 1.363 30.933 29.460 0.183 0.000 1.231 67 W HN 0.344 nan 8.180 nan 0.000 0.419 68 D N 3.260 123.806 120.400 0.243 0.000 2.411 68 D HA 0.092 4.732 4.640 0.001 0.000 0.225 68 D C 0.479 176.827 176.300 0.080 0.000 1.156 68 D CA 0.066 54.127 54.000 0.103 0.000 0.874 68 D CB 0.704 41.489 40.800 -0.024 0.000 1.034 68 D HN 0.277 nan 8.370 nan 0.000 0.502 69 T N 0.441 115.037 114.554 0.070 0.000 2.849 69 T HA 0.631 4.981 4.350 0.001 0.000 0.284 69 T C 0.310 175.011 174.700 0.001 0.000 1.004 69 T CA -0.911 61.191 62.100 0.004 0.000 1.021 69 T CB 1.344 70.201 68.868 -0.018 0.000 1.013 69 T HN 0.289 nan 8.240 nan 0.000 0.527 70 A N 0.774 123.612 122.820 0.030 0.000 2.328 70 A HA 0.625 4.946 4.320 0.001 0.000 0.284 70 A C 1.454 179.103 177.584 0.108 0.000 1.160 70 A CA -0.330 51.754 52.037 0.079 0.000 0.818 70 A CB 0.214 19.302 19.000 0.146 0.000 1.087 70 A HN 1.165 nan 8.150 nan 0.000 0.504 71 G N 1.561 110.425 108.800 0.107 0.000 2.572 71 G HA2 0.188 4.149 3.960 0.001 0.000 0.216 71 G HA3 0.188 4.149 3.960 0.001 0.000 0.216 71 G C 0.571 175.603 174.900 0.220 0.000 1.133 71 G CA 0.095 45.280 45.100 0.141 0.000 0.791 71 G HN 0.536 nan 8.290 nan 0.000 0.538 72 L N 0.822 122.184 121.223 0.232 0.000 2.485 72 L HA 0.193 4.534 4.340 0.001 0.000 0.275 72 L C 1.471 178.478 176.870 0.227 0.000 1.207 72 L CA 0.204 55.196 54.840 0.254 0.000 0.855 72 L CB 1.056 43.331 42.059 0.360 0.000 1.114 72 L HN 0.226 nan 8.230 nan 0.000 0.485 73 E N 2.169 122.453 120.200 0.140 0.000 2.158 73 E HA -0.092 4.258 4.350 0.001 0.000 0.191 73 E C 1.864 178.459 176.600 -0.009 0.000 0.982 73 E CA 0.701 57.153 56.400 0.085 0.000 0.823 73 E CB 0.230 29.964 29.700 0.056 0.000 0.766 73 E HN 0.584 nan 8.360 nan 0.000 0.468 74 R N -0.417 119.995 120.500 -0.147 0.000 2.091 74 R HA -0.106 4.234 4.340 0.001 0.000 0.238 74 R C 0.488 176.538 176.300 -0.417 0.000 1.136 74 R CA 1.030 56.886 56.100 -0.406 0.000 0.959 74 R CB -0.134 29.681 30.300 -0.809 0.000 0.856 74 R HN 0.107 nan 8.270 nan 0.000 0.437 75 F N 0.148 120.133 119.950 0.059 0.000 2.753 75 F HA 0.324 4.851 4.527 0.001 0.000 0.314 75 F C 1.232 177.074 175.800 0.070 0.000 1.215 75 F CA -0.267 57.765 58.000 0.053 0.000 1.243 75 F CB 0.409 39.433 39.000 0.040 0.000 1.400 75 F HN -0.187 nan 8.300 nan 0.000 0.548 76 R N -0.748 119.857 120.500 0.174 0.000 2.394 76 R HA 0.007 4.347 4.340 0.001 0.000 0.220 76 R C 2.227 178.610 176.300 0.138 0.000 0.887 76 R CA 0.764 56.974 56.100 0.182 0.000 1.034 76 R CB 0.306 30.717 30.300 0.186 0.000 1.179 76 R HN 0.413 nan 8.270 nan 0.000 0.561 77 S N 1.127 116.887 115.700 0.101 0.000 2.419 77 S HA -0.126 4.345 4.470 0.001 0.000 0.235 77 S C 1.898 176.561 174.600 0.104 0.000 1.019 77 S CA 1.005 59.253 58.200 0.080 0.000 0.982 77 S CB -0.296 62.937 63.200 0.056 0.000 0.789 77 S HN 0.187 nan 8.310 nan 0.000 0.490 78 L N 0.696 122.000 121.223 0.134 0.000 2.156 78 L HA 0.097 4.438 4.340 0.001 0.000 0.208 78 L C 2.520 179.528 176.870 0.231 0.000 1.095 78 L CA 0.773 55.723 54.840 0.183 0.000 0.770 78 L CB -0.623 41.534 42.059 0.164 0.000 0.914 78 L HN 0.266 nan 8.230 nan 0.000 0.439 79 I N 0.237 120.904 120.570 0.161 0.000 2.087 79 I HA -0.284 3.886 4.170 0.001 0.000 0.240 79 I C -0.269 175.961 176.117 0.188 0.000 1.054 79 I CA 1.821 63.222 61.300 0.168 0.000 1.311 79 I CB -1.662 36.470 38.000 0.219 0.000 1.024 79 I HN 0.225 nan 8.210 nan 0.000 0.402 80 P HA -0.183 nan 4.420 nan 0.000 0.216 80 P C 1.889 179.228 177.300 0.064 0.000 1.153 80 P CA 1.625 64.782 63.100 0.094 0.000 0.858 80 P CB -0.023 31.713 31.700 0.059 0.000 0.789 81 S N -2.281 113.453 115.700 0.056 0.000 2.400 81 S HA -0.184 4.286 4.470 0.001 0.000 0.232 81 S C 1.698 176.202 174.600 -0.160 0.000 1.025 81 S CA 1.159 59.322 58.200 -0.062 0.000 0.993 81 S CB -0.852 62.281 63.200 -0.112 0.000 0.808 81 S HN 0.092 nan 8.310 nan 0.000 0.478 82 Y N 0.961 121.172 120.300 -0.148 0.000 2.365 82 Y HA 0.250 4.800 4.550 0.001 0.000 0.293 82 Y C 2.048 177.874 175.900 -0.123 0.000 1.119 82 Y CA 0.359 58.312 58.100 -0.245 0.000 1.203 82 Y CB -0.259 37.967 38.460 -0.390 0.000 1.026 82 Y HN 0.229 nan 8.280 nan 0.000 0.549 83 I N -0.116 120.516 120.570 0.102 0.000 2.264 83 I HA -0.345 3.825 4.170 0.001 0.000 0.248 83 I C 2.576 178.712 176.117 0.032 0.000 1.111 83 I CA 1.445 62.790 61.300 0.076 0.000 1.382 83 I CB -0.329 37.723 38.000 0.087 0.000 1.060 83 I HN 0.143 nan 8.210 nan 0.000 0.418 84 R N 0.556 121.057 120.500 0.003 0.000 2.148 84 R HA -0.211 4.130 4.340 0.001 0.000 0.227 84 R C 1.755 178.037 176.300 -0.029 0.000 1.103 84 R CA 1.631 57.719 56.100 -0.019 0.000 0.983 84 R CB -0.072 30.205 30.300 -0.038 0.000 0.874 84 R HN 0.277 nan 8.270 nan 0.000 0.451 85 D N -0.692 119.683 120.400 -0.043 0.000 2.355 85 D HA 0.049 4.690 4.640 0.001 0.000 0.206 85 D C -0.444 175.883 176.300 0.046 0.000 1.010 85 D CA 0.303 54.284 54.000 -0.031 0.000 0.875 85 D CB 0.379 41.108 40.800 -0.119 0.000 0.966 85 D HN -0.029 nan 8.370 nan 0.000 0.512 86 S N -0.884 114.855 115.700 0.066 0.000 2.541 86 S HA 0.248 4.718 4.470 0.001 0.000 0.283 86 S C 1.131 175.725 174.600 -0.010 0.000 1.196 86 S CA -0.302 57.954 58.200 0.093 0.000 1.062 86 S CB 1.686 64.992 63.200 0.176 0.000 1.009 86 S HN 0.301 nan 8.310 nan 0.000 0.502 87 T N -0.905 113.588 114.554 -0.101 0.000 3.107 87 T HA 0.265 4.616 4.350 0.001 0.000 0.249 87 T C 0.247 174.831 174.700 -0.192 0.000 1.096 87 T CA 0.040 62.033 62.100 -0.178 0.000 1.012 87 T CB -0.198 68.480 68.868 -0.317 0.000 0.977 87 T HN 0.313 nan 8.240 nan 0.000 0.527 88 V N 0.672 120.487 119.914 -0.164 0.000 2.932 88 V HA 0.784 4.904 4.120 0.001 0.000 0.307 88 V C -0.880 175.140 176.094 -0.124 0.000 1.147 88 V CA -1.167 61.046 62.300 -0.144 0.000 0.951 88 V CB 1.813 33.533 31.823 -0.172 0.000 1.031 88 V HN 0.514 nan 8.190 nan 0.000 0.426 89 A N 3.324 126.063 122.820 -0.135 0.000 2.343 89 A HA 0.866 5.187 4.320 0.001 0.000 0.308 89 A C -1.099 176.336 177.584 -0.249 0.000 1.092 89 A CA -0.555 51.388 52.037 -0.157 0.000 0.751 89 A CB 1.737 20.701 19.000 -0.060 0.000 1.203 89 A HN 0.762 nan 8.150 nan 0.000 0.452 90 V N 3.506 123.160 119.914 -0.433 0.000 2.328 90 V HA 0.320 4.441 4.120 0.001 0.000 0.278 90 V C -0.224 175.696 176.094 -0.290 0.000 1.021 90 V CA -0.482 61.523 62.300 -0.491 0.000 0.838 90 V CB 1.214 32.418 31.823 -1.031 0.000 0.999 90 V HN 0.613 nan 8.190 nan 0.000 0.447 91 V N 6.353 126.193 119.914 -0.123 0.000 2.364 91 V HA 0.404 4.524 4.120 0.001 0.000 0.272 91 V C 0.035 176.159 176.094 0.050 0.000 1.036 91 V CA -0.404 61.879 62.300 -0.028 0.000 0.880 91 V CB 1.570 33.440 31.823 0.077 0.000 0.991 91 V HN 0.611 nan 8.190 nan 0.000 0.460 92 V N 6.491 126.422 119.914 0.030 0.000 2.513 92 V HA 0.595 4.716 4.120 0.001 0.000 0.299 92 V C -0.517 175.687 176.094 0.183 0.000 1.035 92 V CA -0.690 61.656 62.300 0.077 0.000 0.889 92 V CB 1.371 33.222 31.823 0.046 0.000 0.988 92 V HN 0.864 nan 8.190 nan 0.000 0.440 93 Y N 0.906 121.278 120.300 0.120 0.000 2.633 93 Y HA 0.830 5.381 4.550 0.001 0.000 0.339 93 Y C -0.892 175.087 175.900 0.131 0.000 1.045 93 Y CA -1.586 56.611 58.100 0.162 0.000 1.098 93 Y CB 1.614 40.247 38.460 0.288 0.000 1.296 93 Y HN 0.509 nan 8.280 nan 0.000 0.494 94 D N 2.104 122.656 120.400 0.253 0.000 2.349 94 D HA 0.179 4.819 4.640 0.001 0.000 0.232 94 D C 0.833 177.253 176.300 0.200 0.000 1.071 94 D CA -0.638 53.426 54.000 0.108 0.000 0.832 94 D CB 1.233 42.097 40.800 0.107 0.000 1.086 94 D HN 0.813 nan 8.370 nan 0.000 0.504 95 I N 1.567 122.174 120.570 0.061 0.000 2.916 95 I HA -0.074 4.097 4.170 0.001 0.000 0.267 95 I C 1.111 177.282 176.117 0.091 0.000 1.263 95 I CA 1.077 62.452 61.300 0.125 0.000 1.471 95 I CB -0.281 37.741 38.000 0.036 0.000 1.089 95 I HN 0.294 nan 8.210 nan 0.000 0.468 96 T N -1.908 112.689 114.554 0.072 0.000 3.122 96 T HA 0.157 4.508 4.350 0.001 0.000 0.250 96 T C 0.497 175.240 174.700 0.073 0.000 1.067 96 T CA -0.416 61.717 62.100 0.055 0.000 0.966 96 T CB -0.453 68.435 68.868 0.033 0.000 1.002 96 T HN 0.387 nan 8.240 nan 0.000 0.542 97 N N 0.776 119.545 118.700 0.115 0.000 2.504 97 N HA 0.256 4.996 4.740 0.001 0.000 0.280 97 N C 0.769 176.383 175.510 0.174 0.000 1.052 97 N CA -0.291 52.834 53.050 0.125 0.000 0.887 97 N CB 2.204 40.764 38.487 0.122 0.000 1.323 97 N HN -0.047 nan 8.380 nan 0.000 0.509 98 V N 3.262 123.260 119.914 0.140 0.000 2.358 98 V HA -0.167 3.954 4.120 0.001 0.000 0.246 98 V C 2.374 178.582 176.094 0.189 0.000 1.047 98 V CA 1.531 63.933 62.300 0.170 0.000 1.035 98 V CB -0.612 31.282 31.823 0.118 0.000 0.658 98 V HN 0.736 nan 8.190 nan 0.000 0.452 99 N N 1.034 119.815 118.700 0.136 0.000 2.043 99 N HA -0.225 4.516 4.740 0.001 0.000 0.193 99 N C 2.107 177.699 175.510 0.138 0.000 1.037 99 N CA 2.116 55.232 53.050 0.110 0.000 0.851 99 N CB -0.081 38.459 38.487 0.087 0.000 1.027 99 N HN 0.584 nan 8.380 nan 0.000 0.422 100 S N -0.248 115.563 115.700 0.185 0.000 2.440 100 S HA -0.169 4.301 4.470 0.001 0.000 0.238 100 S C 1.824 176.594 174.600 0.284 0.000 1.010 100 S CA 0.755 59.096 58.200 0.236 0.000 0.972 100 S CB -0.740 62.608 63.200 0.247 0.000 0.774 100 S HN 0.484 nan 8.310 nan 0.000 0.501 101 F N 2.324 122.322 119.950 0.081 0.000 2.187 101 F HA 0.165 4.692 4.527 0.000 0.000 0.295 101 F C 2.442 178.166 175.800 -0.126 0.000 1.091 101 F CA 1.153 59.055 58.000 -0.163 0.000 1.308 101 F CB -0.678 38.141 39.000 -0.302 0.000 1.030 101 F HN 0.183 nan 8.300 nan 0.000 0.487 102 Q N -0.158 119.491 119.800 -0.251 0.000 2.084 102 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 102 Q C 1.956 177.823 176.000 -0.223 0.000 0.978 102 Q CA 1.507 57.116 55.803 -0.323 0.000 0.844 102 Q CB -0.341 28.328 28.738 -0.116 0.000 0.898 102 Q HN 0.422 nan 8.270 nan 0.000 0.426 103 Q N -0.120 119.642 119.800 -0.063 0.000 2.437 103 Q HA -0.085 4.256 4.340 0.001 0.000 0.210 103 Q C 2.035 178.101 176.000 0.110 0.000 0.972 103 Q CA 1.478 57.293 55.803 0.019 0.000 0.903 103 Q CB -0.295 28.531 28.738 0.147 0.000 0.967 103 Q HN 0.579 nan 8.270 nan 0.000 0.486 104 T N -2.859 111.733 114.554 0.063 0.000 2.929 104 T HA -0.094 4.257 4.350 0.001 0.000 0.271 104 T C 1.787 176.522 174.700 0.059 0.000 1.085 104 T CA 1.514 63.707 62.100 0.155 0.000 1.125 104 T CB -0.304 68.593 68.868 0.048 0.000 0.874 104 T HN 0.120 nan 8.240 nan 0.000 0.494 105 T N 1.859 116.364 114.554 -0.082 0.000 2.777 105 T HA -0.043 4.308 4.350 0.001 0.000 0.266 105 T C 1.820 176.470 174.700 -0.083 0.000 1.040 105 T CA 1.437 63.481 62.100 -0.094 0.000 1.141 105 T CB -0.262 68.522 68.868 -0.140 0.000 0.868 105 T HN 0.574 nan 8.240 nan 0.000 0.444 106 K N 0.089 120.399 120.400 -0.150 0.000 2.020 106 K HA -0.182 4.138 4.320 0.001 0.000 0.212 106 K C 1.995 178.433 176.600 -0.270 0.000 1.050 106 K CA 1.728 57.840 56.287 -0.292 0.000 0.929 106 K CB -0.341 31.847 32.500 -0.521 0.000 0.714 106 K HN 0.462 nan 8.250 nan 0.000 0.443 107 W N 1.010 122.302 121.300 -0.013 0.000 2.425 107 W HA 0.020 4.681 4.660 0.000 0.000 0.277 107 W C 1.915 178.431 176.519 -0.004 0.000 1.231 107 W CA 0.291 57.638 57.345 0.003 0.000 1.248 107 W CB -0.018 29.455 29.460 0.021 0.000 1.117 107 W HN 0.058 nan 8.180 nan 0.000 0.568 108 I N -0.195 120.476 120.570 0.169 0.000 2.406 108 I HA -0.207 3.963 4.170 0.001 0.000 0.249 108 I C 1.761 177.902 176.117 0.040 0.000 1.122 108 I CA 1.054 62.409 61.300 0.092 0.000 1.431 108 I CB -0.670 37.364 38.000 0.058 0.000 1.087 108 I HN -0.133 nan 8.210 nan 0.000 0.424 109 D N 1.493 121.893 120.400 0.001 0.000 2.104 109 D HA -0.195 4.445 4.640 0.001 0.000 0.194 109 D C 1.709 178.000 176.300 -0.015 0.000 0.994 109 D CA 1.418 55.403 54.000 -0.025 0.000 0.830 109 D CB -0.411 40.351 40.800 -0.063 0.000 0.959 109 D HN 0.258 nan 8.370 nan 0.000 0.452 110 D N -0.178 120.213 120.400 -0.014 0.000 2.182 110 D HA -0.096 4.544 4.640 0.001 0.000 0.201 110 D C 2.161 178.488 176.300 0.045 0.000 0.986 110 D CA 0.357 54.360 54.000 0.006 0.000 0.847 110 D CB -0.090 40.722 40.800 0.019 0.000 0.942 110 D HN 0.125 nan 8.370 nan 0.000 0.467 111 V N 0.975 120.927 119.914 0.064 0.000 2.446 111 V HA -0.102 4.018 4.120 0.001 0.000 0.244 111 V C 2.349 178.459 176.094 0.028 0.000 1.039 111 V CA 0.924 63.258 62.300 0.056 0.000 1.045 111 V CB -0.167 31.695 31.823 0.064 0.000 0.681 111 V HN 0.053 nan 8.190 nan 0.000 0.459 112 R N 0.433 120.945 120.500 0.019 0.000 2.127 112 R HA -0.109 4.231 4.340 0.001 0.000 0.238 112 R C 2.216 178.517 176.300 0.002 0.000 1.134 112 R CA 1.673 57.777 56.100 0.007 0.000 0.975 112 R CB -1.464 28.836 30.300 0.001 0.000 0.865 112 R HN 0.513 nan 8.270 nan 0.000 0.447 113 T N 1.294 115.849 114.554 0.001 0.000 2.867 113 T HA -0.049 4.301 4.350 0.001 0.000 0.268 113 T C 1.361 176.061 174.700 -0.000 0.000 1.057 113 T CA 1.037 63.135 62.100 -0.004 0.000 1.136 113 T CB 0.081 68.944 68.868 -0.009 0.000 0.874 113 T HN 0.275 nan 8.240 nan 0.000 0.466 114 E N 0.596 120.800 120.200 0.007 0.000 2.340 114 E HA 0.167 4.517 4.350 0.001 0.000 0.194 114 E C 1.700 178.301 176.600 0.002 0.000 0.996 114 E CA 0.425 56.828 56.400 0.005 0.000 0.869 114 E CB 0.365 30.074 29.700 0.015 0.000 0.835 114 E HN 0.396 nan 8.360 nan 0.000 0.493 115 R N -0.926 119.576 120.500 0.003 0.000 2.551 115 R HA 0.178 4.518 4.340 0.001 0.000 0.316 115 R C 1.057 177.357 176.300 -0.000 0.000 0.934 115 R CA 0.370 56.470 56.100 -0.000 0.000 1.117 115 R CB 1.364 31.664 30.300 -0.001 0.000 1.626 115 R HN 0.145 nan 8.270 nan 0.000 0.513 116 G N 1.417 110.218 108.800 0.001 0.000 2.634 116 G HA2 -0.399 3.561 3.960 0.001 0.000 0.318 116 G HA3 -0.399 3.561 3.960 0.001 0.000 0.318 116 G C 0.669 175.570 174.900 0.001 0.000 1.207 116 G CA 0.809 45.909 45.100 0.000 0.000 0.987 116 G HN 0.275 nan 8.290 nan 0.000 0.547 117 S N 0.935 116.636 115.700 0.001 0.000 2.540 117 S HA 0.218 4.688 4.470 0.001 0.000 0.218 117 S C 0.853 175.455 174.600 0.002 0.000 0.977 117 S CA 0.809 59.011 58.200 0.002 0.000 0.918 117 S CB 0.342 63.544 63.200 0.003 0.000 0.806 117 S HN 0.631 nan 8.310 nan 0.000 0.496 118 D N 2.179 122.579 120.400 0.001 0.000 3.008 118 D HA 0.236 4.876 4.640 0.001 0.000 0.242 118 D C -0.597 175.699 176.300 -0.007 0.000 1.222 118 D CA 0.110 54.109 54.000 -0.000 0.000 0.883 118 D CB -0.134 40.666 40.800 -0.001 0.000 1.110 118 D HN 0.041 nan 8.370 nan 0.000 0.455 119 V N 0.691 120.601 119.914 -0.007 0.000 3.077 119 V HA 0.358 4.479 4.120 0.001 0.000 0.299 119 V C -1.179 174.905 176.094 -0.015 0.000 1.276 119 V CA -0.938 61.351 62.300 -0.018 0.000 0.993 119 V CB 2.059 33.872 31.823 -0.016 0.000 1.076 119 V HN 0.028 nan 8.190 nan 0.000 0.434 120 I N 6.452 127.005 120.570 -0.028 0.000 2.331 120 I HA 0.512 4.682 4.170 0.001 0.000 0.292 120 I C -0.417 175.675 176.117 -0.041 0.000 0.998 120 I CA -0.244 61.042 61.300 -0.022 0.000 1.267 120 I CB 1.254 39.248 38.000 -0.010 0.000 1.386 120 I HN 0.377 nan 8.210 nan 0.000 0.476 121 I N 6.599 127.152 120.570 -0.028 0.000 2.509 121 I HA 0.453 4.623 4.170 0.001 0.000 0.293 121 I C -0.570 175.529 176.117 -0.030 0.000 1.020 121 I CA -0.728 60.552 61.300 -0.034 0.000 1.088 121 I CB 2.171 40.170 38.000 -0.003 0.000 1.267 121 I HN 0.524 nan 8.210 nan 0.000 0.430 122 M N 7.311 126.872 119.600 -0.065 0.000 2.197 122 M HA 0.466 4.946 4.480 0.001 0.000 0.301 122 M C -1.854 174.440 176.300 -0.011 0.000 0.987 122 M CA -0.575 54.691 55.300 -0.058 0.000 0.921 122 M CB 1.600 34.107 32.600 -0.155 0.000 1.569 122 M HN 0.463 nan 8.290 nan 0.000 0.431 123 L N 6.393 127.683 121.223 0.112 0.000 2.326 123 L HA 0.769 5.110 4.340 0.001 0.000 0.278 123 L C -1.413 175.555 176.870 0.163 0.000 1.092 123 L CA -0.086 54.904 54.840 0.250 0.000 0.810 123 L CB 1.238 43.574 42.059 0.462 0.000 1.153 123 L HN 0.611 nan 8.230 nan 0.000 0.439 124 V N 4.316 124.309 119.914 0.131 0.000 2.525 124 V HA 0.556 4.677 4.120 0.001 0.000 0.299 124 V C 0.408 176.321 176.094 -0.302 0.000 1.034 124 V CA -0.499 61.723 62.300 -0.129 0.000 0.863 124 V CB 1.507 33.243 31.823 -0.145 0.000 0.999 124 V HN 0.892 nan 8.190 nan 0.000 0.423 125 G N 3.408 111.896 108.800 -0.521 0.000 2.696 125 G HA2 0.254 4.214 3.960 0.001 0.000 0.329 125 G HA3 0.254 4.214 3.960 0.001 0.000 0.329 125 G C -0.211 174.400 174.900 -0.483 0.000 0.973 125 G CA -0.318 44.212 45.100 -0.950 0.000 1.257 125 G HN 0.653 nan 8.290 nan 0.000 0.456 126 N N 1.609 120.068 118.700 -0.402 0.000 2.463 126 N HA 0.225 4.965 4.740 0.001 0.000 0.270 126 N C -0.016 175.426 175.510 -0.114 0.000 1.205 126 N CA -0.438 52.507 53.050 -0.175 0.000 0.974 126 N CB 0.399 38.828 38.487 -0.096 0.000 1.197 126 N HN 0.412 nan 8.380 nan 0.000 0.504 127 K N -0.207 120.159 120.400 -0.057 0.000 3.235 127 K HA -0.119 4.201 4.320 0.001 0.000 0.273 127 K C 0.803 177.376 176.600 -0.045 0.000 1.183 127 K CA 0.666 56.930 56.287 -0.039 0.000 0.807 127 K CB -2.216 30.273 32.500 -0.019 0.000 1.297 127 K HN 0.847 nan 8.250 nan 0.000 0.508 128 T N -1.783 112.744 114.554 -0.044 0.000 2.962 128 T HA -0.157 4.193 4.350 0.001 0.000 0.270 128 T C 1.469 176.117 174.700 -0.086 0.000 1.088 128 T CA 1.388 63.452 62.100 -0.060 0.000 1.127 128 T CB -0.197 68.633 68.868 -0.063 0.000 0.883 128 T HN 0.458 nan 8.240 nan 0.000 0.493 129 D N 1.830 122.180 120.400 -0.084 0.000 2.351 129 D HA -0.102 4.539 4.640 0.001 0.000 0.216 129 D C 1.050 177.314 176.300 -0.061 0.000 0.968 129 D CA 0.499 54.447 54.000 -0.088 0.000 0.899 129 D CB -0.351 40.392 40.800 -0.095 0.000 0.907 129 D HN 0.445 nan 8.370 nan 0.000 0.514 130 L N 0.742 121.938 121.223 -0.046 0.000 3.029 130 L HA 0.388 4.728 4.340 0.001 0.000 0.231 130 L C 1.820 178.674 176.870 -0.026 0.000 1.327 130 L CA -0.476 54.348 54.840 -0.027 0.000 1.166 130 L CB 0.613 42.664 42.059 -0.013 0.000 1.532 130 L HN -0.084 nan 8.230 nan 0.000 0.473 131 A N -0.512 122.286 122.820 -0.038 0.000 2.015 131 A HA -0.152 4.168 4.320 0.001 0.000 0.219 131 A C 1.815 179.387 177.584 -0.021 0.000 1.163 131 A CA 1.272 53.289 52.037 -0.034 0.000 0.646 131 A CB -0.120 18.851 19.000 -0.048 0.000 0.806 131 A HN 0.459 nan 8.150 nan 0.000 0.448 132 D N 0.095 120.484 120.400 -0.019 0.000 2.117 132 D HA -0.094 4.546 4.640 0.001 0.000 0.197 132 D C 1.040 177.337 176.300 -0.005 0.000 0.987 132 D CA 1.218 55.211 54.000 -0.012 0.000 0.829 132 D CB -0.144 40.649 40.800 -0.011 0.000 0.961 132 D HN 0.227 nan 8.370 nan 0.000 0.460 133 K N 0.473 120.871 120.400 -0.003 0.000 2.469 133 K HA 0.109 4.430 4.320 0.001 0.000 0.201 133 K C 0.441 177.046 176.600 0.009 0.000 1.028 133 K CA -0.213 56.077 56.287 0.005 0.000 1.170 133 K CB 0.150 32.654 32.500 0.007 0.000 0.874 133 K HN 0.015 nan 8.250 nan 0.000 0.507 134 R N 1.053 121.556 120.500 0.004 0.000 2.489 134 R HA -0.017 4.323 4.340 0.001 0.000 0.287 134 R C 0.134 176.439 176.300 0.010 0.000 1.053 134 R CA 0.511 56.616 56.100 0.008 0.000 1.036 134 R CB 0.543 30.843 30.300 -0.000 0.000 0.966 134 R HN 0.072 nan 8.270 nan 0.000 0.432 135 Q N 2.593 122.403 119.800 0.017 0.000 2.431 135 Q HA 0.150 4.490 4.340 0.001 0.000 0.244 135 Q C 0.019 176.013 176.000 -0.011 0.000 0.880 135 Q CA 0.355 56.167 55.803 0.015 0.000 0.954 135 Q CB 0.780 29.540 28.738 0.037 0.000 1.105 135 Q HN 0.422 nan 8.270 nan 0.000 0.558 136 V N 2.917 122.812 119.914 -0.032 0.000 2.394 136 V HA 0.319 4.440 4.120 0.001 0.000 0.282 136 V C 0.486 176.518 176.094 -0.102 0.000 1.031 136 V CA -0.590 61.624 62.300 -0.143 0.000 0.881 136 V CB 1.461 33.107 31.823 -0.295 0.000 0.982 136 V HN 0.241 nan 8.190 nan 0.000 0.451 137 S N 5.157 120.786 115.700 -0.118 0.000 2.645 137 S HA 0.448 4.918 4.470 0.001 0.000 0.266 137 S C 1.035 175.603 174.600 -0.053 0.000 1.258 137 S CA -0.623 57.540 58.200 -0.062 0.000 0.990 137 S CB 0.830 64.000 63.200 -0.049 0.000 0.967 137 S HN 0.502 nan 8.310 nan 0.000 0.556 138 I N 0.390 120.965 120.570 0.007 0.000 2.439 138 I HA -0.085 4.086 4.170 0.001 0.000 0.251 138 I C 2.335 178.438 176.117 -0.023 0.000 1.139 138 I CA 1.062 62.401 61.300 0.066 0.000 1.438 138 I CB -0.661 37.404 38.000 0.109 0.000 1.085 138 I HN 0.619 nan 8.210 nan 0.000 0.427 139 E N 1.419 121.595 120.200 -0.040 0.000 2.077 139 E HA -0.197 4.154 4.350 0.001 0.000 0.193 139 E C 2.024 178.563 176.600 -0.103 0.000 0.989 139 E CA 1.163 57.528 56.400 -0.060 0.000 0.800 139 E CB -0.170 29.510 29.700 -0.033 0.000 0.746 139 E HN 0.467 nan 8.360 nan 0.000 0.452 140 E N -0.265 119.868 120.200 -0.113 0.000 2.118 140 E HA -0.147 4.203 4.350 0.001 0.000 0.195 140 E C 2.143 178.662 176.600 -0.135 0.000 0.992 140 E CA 1.046 57.385 56.400 -0.101 0.000 0.804 140 E CB -0.276 29.337 29.700 -0.146 0.000 0.741 140 E HN 0.367 nan 8.360 nan 0.000 0.458 141 G N 1.248 109.857 108.800 -0.320 0.000 2.394 141 G HA2 -0.253 3.707 3.960 0.001 0.000 0.214 141 G HA3 -0.253 3.707 3.960 0.001 0.000 0.214 141 G C 1.321 175.638 174.900 -0.972 0.000 1.176 141 G CA 0.444 45.209 45.100 -0.559 0.000 0.786 141 G HN 0.169 nan 8.290 nan 0.000 0.533 142 E N -0.114 119.605 120.200 -0.800 0.000 2.110 142 E HA -0.107 4.243 4.350 0.001 0.000 0.193 142 E C 2.475 178.924 176.600 -0.250 0.000 0.988 142 E CA 0.586 56.683 56.400 -0.505 0.000 0.804 142 E CB -0.092 29.508 29.700 -0.168 0.000 0.745 142 E HN 0.372 nan 8.360 nan 0.000 0.458 143 R N 1.664 122.058 120.500 -0.178 0.000 2.070 143 R HA -0.177 4.163 4.340 0.001 0.000 0.233 143 R C 2.276 178.531 176.300 -0.075 0.000 1.137 143 R CA 1.789 57.836 56.100 -0.089 0.000 0.945 143 R CB -0.110 30.158 30.300 -0.054 0.000 0.845 143 R HN -0.057 nan 8.270 nan 0.000 0.430 144 K N -0.106 120.252 120.400 -0.069 0.000 2.103 144 K HA -0.143 4.177 4.320 0.001 0.000 0.207 144 K C 1.932 178.503 176.600 -0.048 0.000 1.048 144 K CA 1.466 57.727 56.287 -0.044 0.000 0.930 144 K CB -0.163 32.338 32.500 0.001 0.000 0.716 144 K HN 0.312 nan 8.250 nan 0.000 0.444 145 A N 1.504 124.276 122.820 -0.079 0.000 1.858 145 A HA -0.218 4.102 4.320 0.001 0.000 0.216 145 A C 2.049 179.637 177.584 0.007 0.000 1.190 145 A CA 1.903 53.938 52.037 -0.003 0.000 0.617 145 A CB -0.542 18.477 19.000 0.031 0.000 0.827 145 A HN 0.389 nan 8.150 nan 0.000 0.443 146 K N -0.343 120.049 120.400 -0.014 0.000 2.097 146 K HA -0.224 4.096 4.320 0.001 0.000 0.206 146 K C 1.982 178.578 176.600 -0.007 0.000 1.049 146 K CA 1.726 58.012 56.287 -0.002 0.000 0.933 146 K CB -0.130 32.365 32.500 -0.008 0.000 0.717 146 K HN 0.439 nan 8.250 nan 0.000 0.442 147 E N 0.956 121.145 120.200 -0.018 0.000 2.049 147 E HA -0.179 4.171 4.350 0.001 0.000 0.198 147 E C 1.352 177.943 176.600 -0.015 0.000 1.007 147 E CA 1.700 58.088 56.400 -0.020 0.000 0.809 147 E CB -0.106 29.576 29.700 -0.030 0.000 0.749 147 E HN 0.427 nan 8.360 nan 0.000 0.450 148 L N 0.379 121.595 121.223 -0.011 0.000 2.653 148 L HA 0.232 4.572 4.340 0.001 0.000 0.231 148 L C 0.424 177.298 176.870 0.006 0.000 1.153 148 L CA -0.028 54.808 54.840 -0.006 0.000 0.933 148 L CB -0.761 41.294 42.059 -0.007 0.000 1.175 148 L HN 0.267 nan 8.230 nan 0.000 0.473 149 N N 1.489 120.194 118.700 0.009 0.000 2.696 149 N HA -0.165 4.575 4.740 0.001 0.000 0.256 149 N C -0.679 174.845 175.510 0.024 0.000 1.031 149 N CA 0.299 53.358 53.050 0.015 0.000 0.730 149 N CB -0.216 38.276 38.487 0.010 0.000 0.894 149 N HN 0.287 nan 8.380 nan 0.000 0.544 150 V N -1.664 118.273 119.914 0.039 0.000 3.114 150 V HA 0.636 4.756 4.120 0.001 0.000 0.308 150 V C 0.571 176.714 176.094 0.081 0.000 1.168 150 V CA -1.233 61.097 62.300 0.051 0.000 1.015 150 V CB 1.897 33.754 31.823 0.056 0.000 1.050 150 V HN 0.093 nan 8.190 nan 0.000 0.433 151 M N 2.532 122.177 119.600 0.074 0.000 2.232 151 M HA 0.512 4.992 4.480 0.001 0.000 0.321 151 M C -0.733 175.682 176.300 0.191 0.000 1.101 151 M CA 0.442 55.799 55.300 0.096 0.000 1.181 151 M CB 0.517 33.137 32.600 0.033 0.000 1.432 151 M HN 0.774 nan 8.290 nan 0.000 0.457 152 F N 2.033 121.994 119.950 0.018 0.000 2.599 152 F HA 0.829 5.356 4.527 0.000 0.000 0.311 152 F C -1.488 174.325 175.800 0.020 0.000 1.076 152 F CA -1.098 56.927 58.000 0.041 0.000 0.937 152 F CB 1.391 40.435 39.000 0.074 0.000 1.282 152 F HN 0.549 nan 8.300 nan 0.000 0.460 153 I N 3.636 123.574 120.570 -1.053 0.000 2.739 153 I HA 0.238 4.409 4.170 0.001 0.000 0.288 153 I C -1.808 173.798 176.117 -0.852 0.000 1.582 153 I CA -0.263 60.577 61.300 -0.767 0.000 1.035 153 I CB 1.919 39.701 38.000 -0.363 0.000 1.432 153 I HN 0.685 nan 8.210 nan 0.000 0.444 154 E N 4.631 124.506 120.200 -0.541 0.000 2.242 154 E HA 0.611 4.961 4.350 0.001 0.000 0.275 154 E C -0.808 175.730 176.600 -0.104 0.000 1.002 154 E CA -0.510 55.720 56.400 -0.283 0.000 0.841 154 E CB 2.062 31.714 29.700 -0.080 0.000 1.109 154 E HN 0.646 nan 8.360 nan 0.000 0.394 155 T N -1.608 112.910 114.554 -0.060 0.000 2.841 155 T HA 0.512 4.862 4.350 0.001 0.000 0.296 155 T C -0.732 174.023 174.700 0.092 0.000 1.166 155 T CA -0.936 61.174 62.100 0.018 0.000 1.007 155 T CB 1.762 70.581 68.868 -0.081 0.000 1.253 155 T HN 0.237 nan 8.240 nan 0.000 0.511 156 S N -0.509 115.272 115.700 0.134 0.000 2.779 156 S HA 0.617 5.087 4.470 0.001 0.000 0.293 156 S C 0.996 175.582 174.600 -0.023 0.000 1.150 156 S CA -0.139 58.082 58.200 0.035 0.000 1.057 156 S CB 0.728 63.944 63.200 0.026 0.000 1.021 156 S HN 1.172 nan 8.310 nan 0.000 0.485 157 A N 4.947 127.733 122.820 -0.056 0.000 2.014 157 A HA 0.064 4.384 4.320 0.001 0.000 0.218 157 A C 1.979 179.348 177.584 -0.359 0.000 1.163 157 A CA 1.201 53.208 52.037 -0.050 0.000 0.652 157 A CB -0.351 18.719 19.000 0.117 0.000 0.808 157 A HN 0.802 nan 8.150 nan 0.000 0.449 158 K N -0.247 119.723 120.400 -0.716 0.000 2.025 158 K HA -0.019 4.301 4.320 0.001 0.000 0.207 158 K C 1.878 178.154 176.600 -0.539 0.000 1.049 158 K CA 1.190 56.712 56.287 -1.275 0.000 0.933 158 K CB -0.231 31.707 32.500 -0.938 0.000 0.714 158 K HN 0.357 nan 8.250 nan 0.000 0.438 159 A N -0.291 122.366 122.820 -0.271 0.000 2.178 159 A HA 0.208 4.528 4.320 0.001 0.000 0.211 159 A C 1.368 178.931 177.584 -0.035 0.000 1.157 159 A CA 0.890 52.857 52.037 -0.117 0.000 0.780 159 A CB -0.179 18.782 19.000 -0.066 0.000 0.828 159 A HN 0.570 nan 8.150 nan 0.000 0.476 160 G N -1.938 106.842 108.800 -0.033 0.000 2.162 160 G HA2 -0.350 3.610 3.960 0.001 0.000 0.260 160 G HA3 -0.350 3.610 3.960 0.001 0.000 0.260 160 G C 0.124 175.060 174.900 0.060 0.000 0.976 160 G CA 0.385 45.496 45.100 0.019 0.000 0.655 160 G HN 0.967 nan 8.290 nan 0.000 0.533 161 Y N 1.166 121.440 120.300 -0.043 0.000 2.465 161 Y HA 0.347 4.897 4.550 0.001 0.000 0.331 161 Y C 1.327 177.215 175.900 -0.021 0.000 1.102 161 Y CA 0.915 58.995 58.100 -0.033 0.000 1.358 161 Y CB -0.007 38.423 38.460 -0.050 0.000 1.213 161 Y HN 0.365 nan 8.280 nan 0.000 0.525 162 N N 2.388 120.663 118.700 -0.708 0.000 2.778 162 N HA -0.297 4.443 4.740 0.001 0.000 0.249 162 N C 0.574 175.948 175.510 -0.226 0.000 1.069 162 N CA 0.577 53.258 53.050 -0.616 0.000 0.831 162 N CB -0.741 37.184 38.487 -0.936 0.000 1.142 162 N HN 0.491 nan 8.380 nan 0.000 0.573 163 V N -0.028 119.844 119.914 -0.070 0.000 2.407 163 V HA -0.167 3.953 4.120 0.001 0.000 0.245 163 V C 2.156 178.410 176.094 0.266 0.000 1.041 163 V CA 1.692 64.058 62.300 0.111 0.000 1.040 163 V CB -0.166 31.750 31.823 0.156 0.000 0.671 163 V HN 0.287 nan 8.190 nan 0.000 0.455 164 K N -0.482 120.031 120.400 0.189 0.000 2.057 164 K HA -0.146 4.175 4.320 0.001 0.000 0.206 164 K C 2.353 179.055 176.600 0.170 0.000 1.050 164 K CA 1.021 57.455 56.287 0.244 0.000 0.935 164 K CB -0.242 32.334 32.500 0.127 0.000 0.715 164 K HN 0.306 nan 8.250 nan 0.000 0.439 165 Q N 0.896 120.716 119.800 0.034 0.000 2.173 165 Q HA -0.208 4.133 4.340 0.001 0.000 0.208 165 Q C 2.203 178.184 176.000 -0.032 0.000 0.989 165 Q CA 1.258 57.045 55.803 -0.027 0.000 0.872 165 Q CB -0.386 28.278 28.738 -0.123 0.000 0.909 165 Q HN 0.241 nan 8.270 nan 0.000 0.420 166 L N -0.188 121.005 121.223 -0.049 0.000 1.970 166 L HA -0.154 4.186 4.340 0.001 0.000 0.212 166 L C 2.059 178.811 176.870 -0.198 0.000 1.071 166 L CA 1.855 56.592 54.840 -0.171 0.000 0.751 166 L CB -0.987 40.907 42.059 -0.274 0.000 0.889 166 L HN 0.052 nan 8.230 nan 0.000 0.432 167 F N -0.116 119.745 119.950 -0.148 0.000 2.293 167 F HA -0.069 4.458 4.527 0.001 0.000 0.300 167 F C 2.753 178.515 175.800 -0.064 0.000 1.086 167 F CA 1.480 59.375 58.000 -0.176 0.000 1.375 167 F CB -0.601 38.148 39.000 -0.418 0.000 1.045 167 F HN 0.120 nan 8.300 nan 0.000 0.516 168 R N 0.706 121.294 120.500 0.146 0.000 2.096 168 R HA -0.104 4.236 4.340 0.001 0.000 0.235 168 R C 2.222 178.535 176.300 0.020 0.000 1.127 168 R CA 1.277 57.424 56.100 0.077 0.000 0.968 168 R CB -0.092 30.244 30.300 0.060 0.000 0.861 168 R HN 0.189 nan 8.270 nan 0.000 0.440 169 R N -0.469 120.025 120.500 -0.009 0.000 2.148 169 R HA -0.010 4.330 4.340 0.001 0.000 0.223 169 R C 2.166 178.452 176.300 -0.023 0.000 1.088 169 R CA 0.906 56.990 56.100 -0.026 0.000 0.985 169 R CB 0.061 30.331 30.300 -0.049 0.000 0.880 169 R HN 0.096 nan 8.270 nan 0.000 0.451 170 V N 0.723 120.618 119.914 -0.033 0.000 2.453 170 V HA -0.139 3.981 4.120 0.001 0.000 0.247 170 V C 2.254 178.387 176.094 0.065 0.000 1.048 170 V CA 1.851 64.147 62.300 -0.006 0.000 1.049 170 V CB -0.306 31.482 31.823 -0.059 0.000 0.672 170 V HN 0.356 nan 8.190 nan 0.000 0.457 171 A N -0.222 122.623 122.820 0.042 0.000 2.121 171 A HA 0.082 4.402 4.320 0.001 0.000 0.218 171 A C 2.161 179.719 177.584 -0.044 0.000 1.154 171 A CA 1.465 53.486 52.037 -0.026 0.000 0.679 171 A CB -0.405 18.564 19.000 -0.053 0.000 0.795 171 A HN 0.550 nan 8.150 nan 0.000 0.458 172 A N -1.204 121.608 122.820 -0.014 0.000 2.251 172 A HA 0.538 4.858 4.320 0.001 0.000 0.209 172 A C 1.535 179.120 177.584 0.002 0.000 1.187 172 A CA 0.925 52.952 52.037 -0.017 0.000 0.823 172 A CB -0.315 18.676 19.000 -0.014 0.000 0.846 172 A HN 0.980 nan 8.150 nan 0.000 0.486 173 A N -0.335 122.502 122.820 0.028 0.000 2.594 173 A HA 0.545 4.865 4.320 0.001 0.000 0.287 173 A C 0.329 177.965 177.584 0.087 0.000 1.227 173 A CA -0.315 51.749 52.037 0.045 0.000 0.952 173 A CB -0.522 18.501 19.000 0.038 0.000 1.161 173 A HN 0.626 nan 8.150 nan 0.000 0.524 174 L N 0.000 121.280 121.223 0.095 0.000 2.949 174 L HA 0.000 4.340 4.340 0.001 0.000 0.249 174 L CA 0.000 54.942 54.840 0.171 0.000 0.813 174 L CB 0.000 42.188 42.059 0.215 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502