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 3jvh_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFXXXXXXF KGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVRE 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 0.000 176.162 176.300 -0.229 0.000 1.140 1 M CA 0.000 55.182 55.300 -0.197 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 D N 1.709 121.924 120.400 -0.307 0.000 2.713 2 D HA 0.485 5.125 4.640 -0.000 0.000 0.229 2 D C -0.631 175.582 176.300 -0.147 0.000 1.136 2 D CA -0.089 53.828 54.000 -0.137 0.000 1.010 2 D CB -0.875 39.875 40.800 -0.083 0.000 1.084 2 D HN 0.483 nan 8.370 nan 0.000 0.495 3 F N 1.855 121.854 119.950 0.082 0.000 2.418 3 F HA 0.385 4.912 4.527 -0.000 0.000 0.341 3 F C 1.306 177.155 175.800 0.081 0.000 1.120 3 F CA -0.079 57.971 58.000 0.083 0.000 1.232 3 F CB 0.698 39.728 39.000 0.050 0.000 1.175 3 F HN -0.091 nan 8.300 nan 0.000 0.569 4 R N 3.185 123.842 120.500 0.262 0.000 2.725 4 R HA 0.598 4.938 4.340 -0.000 0.000 0.277 4 R C -0.987 175.358 176.300 0.075 0.000 0.987 4 R CA -0.880 55.293 56.100 0.121 0.000 0.901 4 R CB 2.097 32.405 30.300 0.014 0.000 1.207 4 R HN 0.788 nan 8.270 nan 0.000 0.463 5 I N -2.073 118.520 120.570 0.038 0.000 2.562 5 I HA 0.899 5.069 4.170 -0.000 0.000 0.301 5 I C -0.013 176.099 176.117 -0.009 0.000 1.003 5 I CA -0.823 60.486 61.300 0.015 0.000 1.127 5 I CB 2.505 40.515 38.000 0.017 0.000 1.304 5 I HN 0.541 nan 8.210 nan 0.000 0.446 6 G N 3.760 112.553 108.800 -0.012 0.000 2.574 6 G HA2 0.655 4.615 3.960 -0.000 0.000 0.299 6 G HA3 0.655 4.615 3.960 -0.000 0.000 0.299 6 G C -1.703 173.201 174.900 0.006 0.000 1.298 6 G CA -0.652 44.443 45.100 -0.010 0.000 0.952 6 G HN 0.843 nan 8.290 nan 0.000 0.477 7 Q N -0.570 119.243 119.800 0.021 0.000 2.389 7 Q HA 0.775 5.115 4.340 -0.000 0.000 0.277 7 Q C -0.438 175.599 176.000 0.062 0.000 1.082 7 Q CA -0.921 54.904 55.803 0.037 0.000 0.810 7 Q CB 2.100 30.859 28.738 0.036 0.000 1.374 7 Q HN 0.978 nan 8.270 nan 0.000 0.422 8 G N 0.671 109.520 108.800 0.082 0.000 2.612 8 G HA2 0.593 4.553 3.960 -0.000 0.000 0.298 8 G HA3 0.593 4.553 3.960 -0.000 0.000 0.298 8 G C -2.299 172.707 174.900 0.178 0.000 1.336 8 G CA -0.880 44.289 45.100 0.116 0.000 0.953 8 G HN 0.620 nan 8.290 nan 0.000 0.482 9 Y N 0.914 121.244 120.300 0.049 0.000 2.470 9 Y HA 0.631 5.182 4.550 0.000 0.000 0.341 9 Y C -1.717 174.223 175.900 0.066 0.000 1.021 9 Y CA -0.842 57.288 58.100 0.050 0.000 1.025 9 Y CB 2.709 41.193 38.460 0.039 0.000 1.266 9 Y HN 0.632 nan 8.280 nan 0.000 0.448 10 D N 3.350 123.362 120.400 -0.647 0.000 2.661 10 D HA 0.589 5.229 4.640 -0.000 0.000 0.228 10 D C -2.028 173.889 176.300 -0.639 0.000 1.210 10 D CA -0.263 53.428 54.000 -0.515 0.000 0.826 10 D CB 2.701 43.465 40.800 -0.060 0.000 1.542 10 D HN 0.534 nan 8.370 nan 0.000 0.447 11 V N 2.946 122.596 119.914 -0.439 0.000 2.932 11 V HA 0.546 4.666 4.120 -0.000 0.000 0.307 11 V C -1.750 174.174 176.094 -0.284 0.000 1.147 11 V CA -0.330 61.828 62.300 -0.238 0.000 0.951 11 V CB 2.080 33.828 31.823 -0.124 0.000 1.031 11 V HN 0.711 nan 8.190 nan 0.000 0.426 12 H N 3.584 122.637 119.070 -0.028 0.000 2.821 12 H HA 0.456 5.012 4.556 0.000 0.000 0.373 12 H C -0.932 174.399 175.328 0.005 0.000 1.165 12 H CA -0.633 55.410 56.048 -0.008 0.000 1.154 12 H CB 2.374 32.131 29.762 -0.008 0.000 1.765 12 H HN 0.672 nan 8.280 nan 0.000 0.549 13 Q N 1.540 121.410 119.800 0.117 0.000 2.352 13 Q HA 0.245 4.585 4.340 -0.000 0.000 0.260 13 Q C -0.189 175.872 176.000 0.101 0.000 0.976 13 Q CA -0.280 55.572 55.803 0.082 0.000 0.881 13 Q CB 1.301 30.066 28.738 0.045 0.000 1.235 13 Q HN 0.276 nan 8.270 nan 0.000 0.419 14 L N 3.170 124.451 121.223 0.097 0.000 2.265 14 L HA 0.379 4.719 4.340 -0.000 0.000 0.288 14 L C -0.279 176.641 176.870 0.082 0.000 1.058 14 L CA -0.621 54.282 54.840 0.105 0.000 0.809 14 L CB 0.875 43.023 42.059 0.148 0.000 1.179 14 L HN 0.411 nan 8.230 nan 0.000 0.429 15 V N 2.118 122.071 119.914 0.066 0.000 2.962 15 V HA 0.693 4.813 4.120 -0.000 0.000 0.313 15 V C -2.708 173.399 176.094 0.022 0.000 1.099 15 V CA -2.580 59.744 62.300 0.039 0.000 0.971 15 V CB 1.860 33.703 31.823 0.034 0.000 1.028 15 V HN 0.434 nan 8.190 nan 0.000 0.430 16 P HA 0.416 nan 4.420 nan 0.000 0.269 16 P C 0.907 178.202 177.300 -0.008 0.000 1.215 16 P CA 1.645 64.736 63.100 -0.015 0.000 0.780 16 P CB 0.922 32.611 31.700 -0.019 0.000 0.898 17 G N 0.382 109.172 108.800 -0.015 0.000 2.159 17 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.256 17 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.256 17 G C 0.086 174.983 174.900 -0.005 0.000 0.977 17 G CA -0.227 44.867 45.100 -0.010 0.000 0.652 17 G HN 0.592 nan 8.290 nan 0.000 0.531 18 R N 0.454 120.954 120.500 -0.001 0.000 2.750 18 R HA 0.546 4.886 4.340 -0.000 0.000 0.281 18 R C -2.533 173.770 176.300 0.005 0.000 0.972 18 R CA -1.910 54.190 56.100 0.000 0.000 0.912 18 R CB 2.411 32.712 30.300 0.001 0.000 1.187 18 R HN 0.083 nan 8.270 nan 0.000 0.464 19 P HA 0.014 nan 4.420 nan 0.000 0.271 19 P C -0.949 176.347 177.300 -0.007 0.000 1.218 19 P CA -0.444 62.653 63.100 -0.004 0.000 0.780 19 P CB 0.759 32.447 31.700 -0.019 0.000 0.901 20 L N 4.540 125.768 121.223 0.007 0.000 2.283 20 L HA 0.364 4.704 4.340 -0.000 0.000 0.287 20 L C -0.472 176.350 176.870 -0.080 0.000 1.073 20 L CA -0.063 54.765 54.840 -0.020 0.000 0.822 20 L CB -0.557 41.509 42.059 0.011 0.000 1.186 20 L HN 0.224 nan 8.230 nan 0.000 0.436 21 I N 6.882 127.392 120.570 -0.102 0.000 2.410 21 I HA 0.432 4.602 4.170 -0.000 0.000 0.286 21 I C -0.701 175.330 176.117 -0.144 0.000 1.009 21 I CA -0.288 60.940 61.300 -0.120 0.000 1.111 21 I CB 1.386 39.322 38.000 -0.108 0.000 1.262 21 I HN 0.477 nan 8.210 nan 0.000 0.443 22 I N 4.850 125.336 120.570 -0.141 0.000 2.534 22 I HA 0.404 4.574 4.170 -0.000 0.000 0.288 22 I C 0.830 176.883 176.117 -0.107 0.000 1.077 22 I CA -0.614 60.606 61.300 -0.133 0.000 1.051 22 I CB 2.055 39.980 38.000 -0.125 0.000 1.234 22 I HN 0.810 nan 8.210 nan 0.000 0.425 23 G N 4.025 112.765 108.800 -0.100 0.000 2.283 23 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.280 23 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.280 23 G C 1.018 175.879 174.900 -0.065 0.000 1.029 23 G CA 0.694 45.751 45.100 -0.072 0.000 0.840 23 G HN 1.651 nan 8.290 nan 0.000 0.505 24 G N -3.204 105.548 108.800 -0.080 0.000 2.184 24 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.264 24 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.264 24 G C 0.428 175.291 174.900 -0.062 0.000 0.975 24 G CA 0.642 45.702 45.100 -0.066 0.000 0.642 24 G HN 1.693 nan 8.290 nan 0.000 0.536 25 V N 1.886 121.756 119.914 -0.074 0.000 2.383 25 V HA 0.507 4.627 4.120 -0.000 0.000 0.275 25 V C 0.777 176.797 176.094 -0.122 0.000 1.036 25 V CA -0.033 62.219 62.300 -0.080 0.000 0.889 25 V CB 1.508 33.288 31.823 -0.071 0.000 0.985 25 V HN 0.266 nan 8.190 nan 0.000 0.459 26 T N 7.110 121.605 114.554 -0.098 0.000 2.752 26 T HA 0.479 4.829 4.350 -0.000 0.000 0.295 26 T C -0.043 174.563 174.700 -0.157 0.000 0.923 26 T CA 0.277 62.316 62.100 -0.102 0.000 1.112 26 T CB -0.072 68.763 68.868 -0.055 0.000 0.884 26 T HN 0.386 nan 8.240 nan 0.000 0.525 27 I N 5.929 126.381 120.570 -0.197 0.000 2.378 27 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 27 I C -2.152 173.923 176.117 -0.069 0.000 0.992 27 I CA -2.826 58.304 61.300 -0.283 0.000 1.154 27 I CB 1.715 39.456 38.000 -0.432 0.000 1.315 27 I HN 0.304 nan 8.210 nan 0.000 0.448 28 P HA 0.045 nan 4.420 nan 0.000 0.261 28 P C -1.344 176.066 177.300 0.183 0.000 1.183 28 P CA 0.544 63.689 63.100 0.076 0.000 0.761 28 P CB 0.071 31.821 31.700 0.083 0.000 0.785 29 Y N 1.265 121.553 120.300 -0.020 0.000 2.598 29 Y HA 0.025 4.575 4.550 -0.000 0.000 0.333 29 Y C 1.016 176.908 175.900 -0.013 0.000 1.196 29 Y CA -0.831 57.260 58.100 -0.015 0.000 1.145 29 Y CB 1.221 39.667 38.460 -0.024 0.000 1.349 29 Y HN 0.422 nan 8.280 nan 0.000 0.469 30 E N 2.768 122.650 120.200 -0.531 0.000 2.347 30 E HA 0.019 4.369 4.350 -0.000 0.000 0.196 30 E C -0.287 176.154 176.600 -0.266 0.000 1.008 30 E CA 0.886 57.072 56.400 -0.357 0.000 0.852 30 E CB 0.637 30.117 29.700 -0.367 0.000 0.783 30 E HN 0.571 nan 8.360 nan 0.000 0.505 31 R N -0.604 119.726 120.500 -0.284 0.000 2.912 31 R HA 0.686 5.026 4.340 -0.000 0.000 0.262 31 R C -0.224 176.178 176.300 0.171 0.000 1.057 31 R CA -0.365 55.729 56.100 -0.010 0.000 0.981 31 R CB 2.202 32.519 30.300 0.029 0.000 1.201 31 R HN 0.102 nan 8.270 nan 0.000 0.484 32 G N 0.350 109.213 108.800 0.105 0.000 2.725 32 G HA2 0.529 4.489 3.960 -0.000 0.000 0.288 32 G HA3 0.529 4.489 3.960 -0.000 0.000 0.288 32 G C -1.344 173.583 174.900 0.045 0.000 1.399 32 G CA -0.869 44.275 45.100 0.074 0.000 0.859 32 G HN 0.257 nan 8.290 nan 0.000 0.479 33 L N 0.265 121.486 121.223 -0.005 0.000 2.350 33 L HA 0.429 4.769 4.340 -0.000 0.000 0.275 33 L C -0.213 176.643 176.870 -0.023 0.000 1.099 33 L CA -0.725 54.104 54.840 -0.018 0.000 0.808 33 L CB 1.469 43.465 42.059 -0.104 0.000 1.149 33 L HN 0.341 nan 8.230 nan 0.000 0.442 34 L N 2.626 123.880 121.223 0.052 0.000 2.276 34 L HA 0.809 5.149 4.340 -0.000 0.000 0.286 34 L C 0.128 177.091 176.870 0.156 0.000 1.061 34 L CA 0.519 55.406 54.840 0.078 0.000 0.807 34 L CB 1.017 43.130 42.059 0.090 0.000 1.177 34 L HN 0.639 nan 8.230 nan 0.000 0.429 35 G N 1.072 109.928 108.800 0.092 0.000 2.506 35 G HA2 0.395 4.355 3.960 -0.000 0.000 0.292 35 G HA3 0.395 4.355 3.960 -0.000 0.000 0.292 35 G C 0.098 175.053 174.900 0.091 0.000 1.425 35 G CA 0.122 45.312 45.100 0.150 0.000 0.788 35 G HN 0.936 nan 8.290 nan 0.000 0.490 36 H N -1.092 118.044 119.070 0.110 0.000 2.353 36 H HA 0.246 4.802 4.556 -0.000 0.000 0.300 36 H C 2.335 177.701 175.328 0.063 0.000 1.090 36 H CA 2.934 59.029 56.048 0.078 0.000 1.327 36 H CB -0.403 29.407 29.762 0.081 0.000 1.383 36 H HN 1.081 nan 8.280 nan 0.000 0.508 37 S N 0.583 116.330 115.700 0.078 0.000 2.481 37 S HA 0.143 4.613 4.470 -0.000 0.000 0.267 37 S C 1.132 175.737 174.600 0.009 0.000 1.174 37 S CA 0.227 58.462 58.200 0.059 0.000 1.027 37 S CB 0.486 63.758 63.200 0.119 0.000 1.117 37 S HN 0.658 nan 8.310 nan 0.000 0.495 38 D N -0.381 120.006 120.400 -0.020 0.000 2.378 38 D HA 0.194 4.834 4.640 -0.000 0.000 0.227 38 D C 1.002 177.200 176.300 -0.170 0.000 1.012 38 D CA 0.701 54.655 54.000 -0.076 0.000 0.905 38 D CB -0.942 39.812 40.800 -0.076 0.000 0.895 38 D HN 1.207 nan 8.370 nan 0.000 0.532 39 A N 0.332 123.024 122.820 -0.213 0.000 2.822 39 A HA -0.233 4.087 4.320 -0.000 0.000 0.287 39 A C 0.324 177.490 177.584 -0.697 0.000 1.479 39 A CA 0.713 52.418 52.037 -0.554 0.000 0.779 39 A CB -2.365 16.306 19.000 -0.548 0.000 1.022 39 A HN 0.398 nan 8.150 nan 0.000 0.532 40 D N 0.245 120.249 120.400 -0.659 0.000 2.398 40 D HA 0.257 4.897 4.640 -0.000 0.000 0.250 40 D C 1.283 177.183 176.300 -0.666 0.000 1.287 40 D CA 0.881 54.554 54.000 -0.544 0.000 0.992 40 D CB 0.795 41.375 40.800 -0.366 0.000 1.071 40 D HN 0.466 nan 8.370 nan 0.000 0.514 41 V N 5.349 125.040 119.914 -0.370 0.000 2.392 41 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 41 V C 2.142 178.181 176.094 -0.092 0.000 1.059 41 V CA 1.477 63.711 62.300 -0.111 0.000 1.051 41 V CB -0.248 31.595 31.823 0.034 0.000 0.658 41 V HN 0.536 nan 8.190 nan 0.000 0.455 42 L N -0.307 120.846 121.223 -0.117 0.000 2.027 42 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 42 L C 2.185 179.023 176.870 -0.054 0.000 1.074 42 L CA 2.082 56.879 54.840 -0.071 0.000 0.745 42 L CB -0.598 41.419 42.059 -0.071 0.000 0.898 42 L HN 0.291 nan 8.230 nan 0.000 0.433 43 L N -1.303 119.864 121.223 -0.094 0.000 2.093 43 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 43 L C 2.523 179.439 176.870 0.078 0.000 1.085 43 L CA 1.376 56.192 54.840 -0.040 0.000 0.755 43 L CB -0.881 41.138 42.059 -0.067 0.000 0.904 43 L HN 0.454 nan 8.230 nan 0.000 0.435 44 H N -0.405 118.665 119.070 0.000 0.000 2.353 44 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 44 H C 2.374 177.723 175.328 0.034 0.000 1.090 44 H CA 0.791 56.864 56.048 0.042 0.000 1.327 44 H CB 0.104 29.922 29.762 0.093 0.000 1.383 44 H HN 0.397 nan 8.280 nan 0.000 0.508 45 A N 1.104 124.006 122.820 0.136 0.000 1.902 45 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 45 A C 2.392 180.006 177.584 0.050 0.000 1.181 45 A CA 1.335 53.417 52.037 0.074 0.000 0.623 45 A CB -0.655 18.361 19.000 0.028 0.000 0.818 45 A HN 0.302 nan 8.150 nan 0.000 0.443 46 I N -0.565 120.019 120.570 0.023 0.000 2.226 46 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 46 I C 2.606 178.690 176.117 -0.055 0.000 1.100 46 I CA 1.677 62.968 61.300 -0.015 0.000 1.374 46 I CB -0.608 37.375 38.000 -0.028 0.000 1.057 46 I HN 0.256 nan 8.210 nan 0.000 0.413 47 T N 0.043 114.570 114.554 -0.046 0.000 2.652 47 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 47 T C 1.574 176.188 174.700 -0.144 0.000 1.039 47 T CA 1.799 63.807 62.100 -0.154 0.000 1.153 47 T CB -0.328 68.529 68.868 -0.018 0.000 0.863 47 T HN 0.284 nan 8.240 nan 0.000 0.428 48 D N 0.878 121.312 120.400 0.057 0.000 2.117 48 D HA 0.006 4.646 4.640 -0.000 0.000 0.197 48 D C 2.303 178.649 176.300 0.077 0.000 0.987 48 D CA 1.153 55.237 54.000 0.141 0.000 0.829 48 D CB -0.461 40.427 40.800 0.147 0.000 0.961 48 D HN 0.384 nan 8.370 nan 0.000 0.460 49 A N 0.258 123.092 122.820 0.023 0.000 1.902 49 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 49 A C 2.380 179.939 177.584 -0.042 0.000 1.181 49 A CA 0.980 53.019 52.037 0.003 0.000 0.623 49 A CB -0.719 18.280 19.000 -0.002 0.000 0.818 49 A HN 0.240 nan 8.150 nan 0.000 0.443 50 L N -2.044 119.111 121.223 -0.114 0.000 2.027 50 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 50 L C 2.473 179.248 176.870 -0.158 0.000 1.074 50 L CA 1.151 55.882 54.840 -0.182 0.000 0.745 50 L CB -0.601 41.290 42.059 -0.281 0.000 0.898 50 L HN 0.329 nan 8.230 nan 0.000 0.433 51 F N 0.518 120.405 119.950 -0.104 0.000 2.126 51 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 51 F C 2.485 178.226 175.800 -0.098 0.000 1.096 51 F CA 1.254 59.180 58.000 -0.122 0.000 1.255 51 F CB -1.537 37.390 39.000 -0.122 0.000 0.997 51 F HN 0.031 nan 8.300 nan 0.000 0.479 52 G N -0.697 108.172 108.800 0.115 0.000 2.421 52 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 52 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 52 G C 1.914 176.792 174.900 -0.036 0.000 1.171 52 G CA 0.938 46.062 45.100 0.041 0.000 0.775 52 G HN 0.475 nan 8.290 nan 0.000 0.543 53 A N 0.920 123.690 122.820 -0.084 0.000 1.933 53 A HA 0.357 4.677 4.320 -0.000 0.000 0.218 53 A C 2.586 179.946 177.584 -0.374 0.000 1.175 53 A CA 2.015 53.954 52.037 -0.164 0.000 0.628 53 A CB -0.494 18.421 19.000 -0.142 0.000 0.814 53 A HN 0.824 nan 8.150 nan 0.000 0.444 54 A N -1.577 120.978 122.820 -0.442 0.000 2.238 54 A HA 0.498 4.818 4.320 -0.000 0.000 0.208 54 A C 1.373 178.798 177.584 -0.265 0.000 1.177 54 A CA 1.056 52.637 52.037 -0.761 0.000 0.804 54 A CB -0.999 17.710 19.000 -0.486 0.000 0.823 54 A HN 1.996 nan 8.150 nan 0.000 0.482 55 A N -1.207 121.543 122.820 -0.117 0.000 2.687 55 A HA -0.161 4.159 4.320 -0.000 0.000 0.299 55 A C 0.664 178.271 177.584 0.039 0.000 1.497 55 A CA 1.200 53.232 52.037 -0.009 0.000 0.751 55 A CB -2.274 16.736 19.000 0.017 0.000 1.048 55 A HN 0.662 nan 8.150 nan 0.000 0.464 56 L N -1.197 120.069 121.223 0.072 0.000 2.700 56 L HA 0.469 4.809 4.340 -0.000 0.000 0.234 56 L C 1.676 178.568 176.870 0.037 0.000 1.156 56 L CA 0.492 55.397 54.840 0.107 0.000 0.946 56 L CB -0.294 41.899 42.059 0.223 0.000 1.216 56 L HN 1.430 nan 8.230 nan 0.000 0.493 57 G N 1.523 110.322 108.800 -0.001 0.000 2.603 57 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.245 57 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.245 57 G C -0.836 174.044 174.900 -0.033 0.000 1.195 57 G CA 0.090 45.154 45.100 -0.060 0.000 0.953 57 G HN 0.459 nan 8.290 nan 0.000 0.566 58 D N -1.518 118.815 120.400 -0.112 0.000 2.677 58 D HA 0.593 5.233 4.640 -0.000 0.000 0.298 58 D C 1.321 177.561 176.300 -0.100 0.000 1.250 58 D CA -0.225 53.770 54.000 -0.009 0.000 0.888 58 D CB 0.049 40.868 40.800 0.032 0.000 1.397 58 D HN 0.601 nan 8.370 nan 0.000 0.461 59 I N 0.268 120.893 120.570 0.091 0.000 2.194 59 I HA -0.161 4.009 4.170 -0.000 0.000 0.246 59 I C 2.346 178.428 176.117 -0.058 0.000 1.093 59 I CA 2.040 63.391 61.300 0.085 0.000 1.355 59 I CB -0.488 37.623 38.000 0.185 0.000 1.046 59 I HN 0.681 nan 8.210 nan 0.000 0.413 60 G N 0.321 109.093 108.800 -0.047 0.000 2.432 60 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 60 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 60 G C 1.975 176.791 174.900 -0.140 0.000 1.135 60 G CA 1.083 46.148 45.100 -0.059 0.000 0.767 60 G HN 0.440 nan 8.290 nan 0.000 0.550 61 R N -0.104 120.252 120.500 -0.241 0.000 2.189 61 R HA 0.051 4.391 4.340 -0.000 0.000 0.218 61 R C 2.108 178.048 176.300 -0.601 0.000 1.074 61 R CA 1.704 57.567 56.100 -0.394 0.000 0.991 61 R CB -1.001 29.014 30.300 -0.476 0.000 0.883 61 R HN 0.663 nan 8.270 nan 0.000 0.457 62 H N -2.401 116.310 119.070 -0.597 0.000 2.545 62 H HA 0.310 4.866 4.556 -0.000 0.000 0.283 62 H C -0.250 174.691 175.328 -0.646 0.000 0.997 62 H CA 0.412 55.947 56.048 -0.855 0.000 1.269 62 H CB 0.578 29.378 29.762 -1.604 0.000 1.451 62 H HN 0.371 nan 8.280 nan 0.000 0.508 71 K N 2.064 122.520 120.400 0.094 0.000 2.178 71 K HA 0.343 4.663 4.320 -0.000 0.000 0.256 71 K C 1.030 177.659 176.600 0.049 0.000 1.258 71 K CA 0.965 57.281 56.287 0.048 0.000 1.273 71 K CB -0.999 31.497 32.500 -0.005 0.000 0.834 71 K HN 1.659 nan 8.250 nan 0.000 0.447 72 G N 0.013 108.847 108.800 0.057 0.000 2.168 72 G HA2 0.069 4.029 3.960 -0.000 0.000 0.257 72 G HA3 0.069 4.029 3.960 -0.000 0.000 0.257 72 G C 0.555 175.477 174.900 0.036 0.000 0.997 72 G CA 0.715 45.839 45.100 0.040 0.000 0.708 72 G HN 2.128 nan 8.290 nan 0.000 0.520 73 A N 0.295 123.146 122.820 0.053 0.000 2.462 73 A HA 0.539 4.859 4.320 -0.000 0.000 0.243 73 A C 0.729 178.314 177.584 0.001 0.000 1.076 73 A CA 0.584 52.641 52.037 0.033 0.000 0.773 73 A CB 0.268 19.303 19.000 0.058 0.000 1.010 73 A HN 0.977 nan 8.150 nan 0.000 0.493 74 D N 1.061 121.454 120.400 -0.012 0.000 2.398 74 D HA 0.245 4.885 4.640 -0.000 0.000 0.247 74 D C 0.816 177.093 176.300 -0.037 0.000 1.227 74 D CA 0.140 54.128 54.000 -0.021 0.000 0.980 74 D CB 0.368 41.152 40.800 -0.026 0.000 1.106 74 D HN 0.173 nan 8.370 nan 0.000 0.493 75 S N -0.770 114.915 115.700 -0.025 0.000 2.474 75 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 75 S C 1.711 176.282 174.600 -0.048 0.000 0.997 75 S CA 0.402 58.599 58.200 -0.005 0.000 0.949 75 S CB -0.227 62.967 63.200 -0.011 0.000 0.766 75 S HN 0.401 nan 8.310 nan 0.000 0.517 76 R N 1.259 121.726 120.500 -0.056 0.000 2.090 76 R HA 0.116 4.456 4.340 -0.000 0.000 0.228 76 R C 2.591 178.853 176.300 -0.063 0.000 1.110 76 R CA 1.078 57.146 56.100 -0.054 0.000 0.973 76 R CB -0.428 29.846 30.300 -0.043 0.000 0.869 76 R HN 0.394 nan 8.270 nan 0.000 0.440 77 A N 1.402 124.182 122.820 -0.066 0.000 1.933 77 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 77 A C 2.149 179.638 177.584 -0.159 0.000 1.175 77 A CA 1.092 53.090 52.037 -0.066 0.000 0.628 77 A CB -0.452 18.532 19.000 -0.027 0.000 0.814 77 A HN 0.155 nan 8.150 nan 0.000 0.444 78 L N -1.171 119.890 121.223 -0.269 0.000 2.109 78 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 78 L C 2.523 179.230 176.870 -0.271 0.000 1.086 78 L CA 0.902 55.414 54.840 -0.547 0.000 0.760 78 L CB -0.527 41.133 42.059 -0.666 0.000 0.910 78 L HN 0.446 nan 8.230 nan 0.000 0.437 79 L N 0.161 121.300 121.223 -0.140 0.000 2.056 79 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 79 L C 2.710 179.526 176.870 -0.090 0.000 1.078 79 L CA 1.641 56.422 54.840 -0.099 0.000 0.749 79 L CB -0.468 41.549 42.059 -0.070 0.000 0.901 79 L HN 0.068 nan 8.230 nan 0.000 0.433 80 R N -0.627 119.832 120.500 -0.068 0.000 2.081 80 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 80 R C 2.205 178.501 176.300 -0.006 0.000 1.131 80 R CA 1.438 57.519 56.100 -0.032 0.000 0.960 80 R CB -0.335 29.956 30.300 -0.014 0.000 0.856 80 R HN 0.361 nan 8.270 nan 0.000 0.436 81 E N 0.602 120.797 120.200 -0.008 0.000 2.106 81 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 81 E C 1.915 178.598 176.600 0.139 0.000 0.984 81 E CA 1.139 57.590 56.400 0.086 0.000 0.806 81 E CB -0.441 29.274 29.700 0.024 0.000 0.750 81 E HN 0.318 nan 8.360 nan 0.000 0.458 82 C N 0.283 119.629 119.300 0.076 0.000 2.413 82 C HA -0.072 4.388 4.460 -0.000 0.000 0.276 82 C C 2.777 177.657 174.990 -0.183 0.000 1.236 82 C CA 1.750 60.651 59.018 -0.196 0.000 1.735 82 C CB -1.407 25.994 27.740 -0.565 0.000 2.031 82 C HN 0.547 nan 8.230 nan 0.000 0.474 83 A N -0.342 122.407 122.820 -0.118 0.000 1.908 83 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 83 A C 2.466 180.055 177.584 0.007 0.000 1.181 83 A CA 2.484 54.484 52.037 -0.061 0.000 0.627 83 A CB -1.404 17.572 19.000 -0.040 0.000 0.818 83 A HN 0.731 nan 8.150 nan 0.000 0.445 84 S N -0.624 115.100 115.700 0.039 0.000 2.359 84 S HA -0.216 4.254 4.470 -0.000 0.000 0.224 84 S C 2.194 176.857 174.600 0.105 0.000 1.035 84 S CA 1.671 59.918 58.200 0.078 0.000 1.018 84 S CB -0.326 62.937 63.200 0.106 0.000 0.876 84 S HN 0.640 nan 8.310 nan 0.000 0.448 85 R N 0.008 120.586 120.500 0.131 0.000 2.092 85 R HA 0.009 4.349 4.340 -0.000 0.000 0.231 85 R C 2.274 178.679 176.300 0.175 0.000 1.119 85 R CA 1.324 57.529 56.100 0.175 0.000 0.970 85 R CB -0.538 29.905 30.300 0.238 0.000 0.864 85 R HN 0.324 nan 8.270 nan 0.000 0.440 86 V N 1.138 121.128 119.914 0.126 0.000 2.295 86 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 86 V C 2.448 178.669 176.094 0.212 0.000 1.049 86 V CA 2.083 64.474 62.300 0.152 0.000 1.024 86 V CB -0.688 31.154 31.823 0.032 0.000 0.648 86 V HN 0.408 nan 8.190 nan 0.000 0.447 87 A N -1.196 121.703 122.820 0.131 0.000 1.930 87 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 87 A C 2.183 179.822 177.584 0.091 0.000 1.175 87 A CA 1.463 53.562 52.037 0.104 0.000 0.627 87 A CB -0.426 18.614 19.000 0.068 0.000 0.815 87 A HN 0.565 nan 8.150 nan 0.000 0.443 88 Q N -0.765 119.098 119.800 0.105 0.000 2.170 88 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 88 Q C 2.138 178.190 176.000 0.086 0.000 0.976 88 Q CA 1.404 57.261 55.803 0.089 0.000 0.858 88 Q CB -0.327 28.476 28.738 0.108 0.000 0.907 88 Q HN 0.672 nan 8.270 nan 0.000 0.433 89 A N -0.352 122.556 122.820 0.147 0.000 2.238 89 A HA 0.278 4.598 4.320 -0.000 0.000 0.208 89 A C 1.352 178.905 177.584 -0.051 0.000 1.177 89 A CA 0.939 53.071 52.037 0.158 0.000 0.804 89 A CB -0.044 19.179 19.000 0.372 0.000 0.823 89 A HN 0.435 nan 8.150 nan 0.000 0.482 90 G N -2.091 106.657 108.800 -0.087 0.000 2.131 90 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.201 90 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.201 90 G C -0.201 174.443 174.900 -0.427 0.000 1.000 90 G CA -0.038 44.901 45.100 -0.268 0.000 0.680 90 G HN 0.299 nan 8.290 nan 0.000 0.514 91 F N 0.787 120.739 119.950 0.002 0.000 2.458 91 F HA 0.786 5.313 4.527 0.000 0.000 0.330 91 F C 0.575 176.372 175.800 -0.006 0.000 1.082 91 F CA -0.340 57.657 58.000 -0.006 0.000 0.995 91 F CB 2.104 41.108 39.000 0.007 0.000 1.170 91 F HN 0.313 nan 8.300 nan 0.000 0.478 92 A N 3.344 126.272 122.820 0.180 0.000 2.337 92 A HA 0.767 5.087 4.320 -0.000 0.000 0.329 92 A C -0.624 177.032 177.584 0.119 0.000 1.146 92 A CA -0.699 51.404 52.037 0.110 0.000 0.800 92 A CB 0.508 19.542 19.000 0.057 0.000 1.220 92 A HN 0.723 nan 8.150 nan 0.000 0.472 93 I N 2.750 123.369 120.570 0.081 0.000 2.416 93 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 93 I C 1.106 177.265 176.117 0.070 0.000 1.051 93 I CA -0.545 60.792 61.300 0.062 0.000 1.375 93 I CB 0.941 38.955 38.000 0.025 0.000 1.407 93 I HN 0.741 nan 8.210 nan 0.000 0.516 94 R N 4.203 124.757 120.500 0.090 0.000 2.123 94 R HA 0.195 4.535 4.340 -0.000 0.000 0.209 94 R C 0.196 176.529 176.300 0.054 0.000 1.078 94 R CA 0.594 56.752 56.100 0.096 0.000 1.028 94 R CB -0.194 30.204 30.300 0.163 0.000 0.939 94 R HN 0.859 nan 8.270 nan 0.000 0.463 95 N N -0.680 118.043 118.700 0.039 0.000 2.859 95 N HA 0.111 4.851 4.740 -0.000 0.000 0.250 95 N C -1.144 174.369 175.510 0.006 0.000 1.341 95 N CA -0.519 52.541 53.050 0.016 0.000 0.881 95 N CB 2.044 40.536 38.487 0.009 0.000 1.516 95 N HN -0.159 nan 8.380 nan 0.000 0.503 96 V N -1.764 118.149 119.914 -0.002 0.000 2.789 96 V HA 0.758 4.878 4.120 -0.000 0.000 0.311 96 V C -1.193 174.897 176.094 -0.007 0.000 1.073 96 V CA -0.591 61.704 62.300 -0.008 0.000 0.921 96 V CB 1.536 33.349 31.823 -0.016 0.000 1.009 96 V HN 0.885 nan 8.190 nan 0.000 0.426 97 D N 2.204 122.600 120.400 -0.006 0.000 2.601 97 D HA 0.872 5.512 4.640 -0.000 0.000 0.230 97 D C -0.583 175.716 176.300 -0.001 0.000 1.106 97 D CA 0.397 54.394 54.000 -0.004 0.000 0.873 97 D CB 2.637 43.435 40.800 -0.004 0.000 1.515 97 D HN 1.280 nan 8.370 nan 0.000 0.468 98 S N 0.083 115.783 115.700 -0.001 0.000 2.587 98 S HA 0.750 5.220 4.470 -0.000 0.000 0.269 98 S C -1.358 173.243 174.600 0.001 0.000 1.154 98 S CA -0.836 57.365 58.200 0.002 0.000 0.824 98 S CB 1.649 64.847 63.200 -0.004 0.000 1.118 98 S HN 0.309 nan 8.310 nan 0.000 0.462 99 T N 1.440 115.996 114.554 0.004 0.000 2.921 99 T HA 0.582 4.932 4.350 -0.000 0.000 0.297 99 T C -0.811 173.887 174.700 -0.003 0.000 1.013 99 T CA -0.442 61.660 62.100 0.002 0.000 0.990 99 T CB 0.823 69.697 68.868 0.010 0.000 1.023 99 T HN 0.633 nan 8.240 nan 0.000 0.447 100 I N 3.186 123.748 120.570 -0.012 0.000 2.377 100 I HA 0.478 4.648 4.170 -0.000 0.000 0.293 100 I C -0.774 175.332 176.117 -0.018 0.000 0.987 100 I CA -0.876 60.411 61.300 -0.021 0.000 1.185 100 I CB 1.342 39.323 38.000 -0.032 0.000 1.341 100 I HN 0.465 nan 8.210 nan 0.000 0.455 101 I N 6.224 126.784 120.570 -0.016 0.000 2.354 101 I HA 0.634 4.804 4.170 -0.000 0.000 0.286 101 I C -0.049 176.054 176.117 -0.024 0.000 1.007 101 I CA 0.016 61.306 61.300 -0.017 0.000 1.167 101 I CB 1.480 39.475 38.000 -0.008 0.000 1.320 101 I HN 0.612 nan 8.210 nan 0.000 0.458 102 A N 4.420 127.219 122.820 -0.036 0.000 2.427 102 A HA 0.583 4.903 4.320 -0.000 0.000 0.298 102 A C 0.239 177.795 177.584 -0.046 0.000 1.036 102 A CA -0.452 51.556 52.037 -0.049 0.000 0.701 102 A CB 1.713 20.660 19.000 -0.088 0.000 1.250 102 A HN 0.526 nan 8.150 nan 0.000 0.412 103 Q N 1.010 120.791 119.800 -0.032 0.000 2.172 103 Q HA 0.349 4.689 4.340 -0.000 0.000 0.200 103 Q C 0.483 176.469 176.000 -0.023 0.000 0.964 103 Q CA 2.057 57.849 55.803 -0.018 0.000 0.855 103 Q CB 0.130 28.871 28.738 0.005 0.000 0.918 103 Q HN 1.369 nan 8.270 nan 0.000 0.444 104 A N -0.422 122.363 122.820 -0.060 0.000 2.612 104 A HA 0.646 4.966 4.320 -0.000 0.000 0.293 104 A C -2.742 174.590 177.584 -0.419 0.000 1.075 104 A CA -1.284 50.687 52.037 -0.111 0.000 0.680 104 A CB 0.969 19.999 19.000 0.050 0.000 1.279 104 A HN 0.076 nan 8.150 nan 0.000 0.411 105 P HA 0.308 nan 4.420 nan 0.000 0.289 105 P C -0.930 176.307 177.300 -0.106 0.000 1.299 105 P CA -0.366 62.592 63.100 -0.236 0.000 0.766 105 P CB 0.473 32.043 31.700 -0.218 0.000 1.226 106 K N 0.466 120.856 120.400 -0.016 0.000 2.416 106 K HA 0.151 4.471 4.320 -0.000 0.000 0.283 106 K C 0.937 177.571 176.600 0.057 0.000 1.037 106 K CA -0.004 56.287 56.287 0.007 0.000 0.995 106 K CB 0.211 32.718 32.500 0.011 0.000 0.938 106 K HN 0.374 nan 8.250 nan 0.000 0.475 107 L N 2.131 123.379 121.223 0.042 0.000 2.556 107 L HA 0.040 4.380 4.340 -0.000 0.000 0.226 107 L C 2.192 179.106 176.870 0.073 0.000 1.089 107 L CA 0.204 55.105 54.840 0.102 0.000 0.864 107 L CB -0.148 41.926 42.059 0.025 0.000 1.067 107 L HN 0.790 nan 8.230 nan 0.000 0.477 108 A N 1.698 124.519 122.820 0.002 0.000 1.915 108 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 108 A C -0.144 177.385 177.584 -0.093 0.000 1.198 108 A CA 2.036 54.052 52.037 -0.035 0.000 0.647 108 A CB -1.868 17.109 19.000 -0.039 0.000 0.825 108 A HN 0.291 nan 8.150 nan 0.000 0.456 109 P HA -0.074 nan 4.420 nan 0.000 0.230 109 P C 0.638 177.676 177.300 -0.436 0.000 1.158 109 P CA 1.076 63.961 63.100 -0.359 0.000 0.769 109 P CB -0.071 31.318 31.700 -0.518 0.000 0.807 110 H N -2.232 116.823 119.070 -0.025 0.000 2.740 110 H HA 0.212 4.768 4.556 -0.000 0.000 0.265 110 H C 1.815 177.126 175.328 -0.028 0.000 0.978 110 H CA -0.126 55.906 56.048 -0.027 0.000 1.198 110 H CB 0.274 30.016 29.762 -0.034 0.000 1.467 110 H HN 0.062 nan 8.280 nan 0.000 0.511 111 I N 1.369 121.975 120.570 0.060 0.000 2.163 111 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 111 I C 1.719 177.845 176.117 0.014 0.000 1.085 111 I CA 1.273 62.591 61.300 0.029 0.000 1.347 111 I CB -0.548 37.456 38.000 0.006 0.000 1.044 111 I HN 0.097 nan 8.210 nan 0.000 0.408 112 D N 0.948 121.350 120.400 0.004 0.000 2.144 112 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 112 D C 2.256 178.560 176.300 0.006 0.000 0.984 112 D CA 1.423 55.423 54.000 -0.000 0.000 0.834 112 D CB 0.013 40.808 40.800 -0.009 0.000 0.955 112 D HN 0.307 nan 8.370 nan 0.000 0.465 113 A N 0.560 123.392 122.820 0.019 0.000 1.902 113 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 113 A C 2.264 179.855 177.584 0.012 0.000 1.181 113 A CA 1.262 53.312 52.037 0.022 0.000 0.623 113 A CB -0.501 18.526 19.000 0.046 0.000 0.818 113 A HN 0.155 nan 8.150 nan 0.000 0.443 114 M N -1.098 118.510 119.600 0.014 0.000 2.086 114 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 114 M C 2.401 178.696 176.300 -0.009 0.000 1.067 114 M CA 1.724 57.022 55.300 -0.004 0.000 1.116 114 M CB -0.406 32.190 32.600 -0.006 0.000 1.348 114 M HN 0.339 nan 8.290 nan 0.000 0.407 115 R N 0.292 120.789 120.500 -0.005 0.000 2.091 115 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 115 R C 2.404 178.699 176.300 -0.008 0.000 1.136 115 R CA 1.602 57.698 56.100 -0.007 0.000 0.959 115 R CB -0.621 29.676 30.300 -0.005 0.000 0.856 115 R HN 0.407 nan 8.270 nan 0.000 0.437 116 A N 1.550 124.367 122.820 -0.005 0.000 1.902 116 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 116 A C 1.743 179.322 177.584 -0.008 0.000 1.181 116 A CA 1.572 53.606 52.037 -0.005 0.000 0.623 116 A CB -0.460 18.538 19.000 -0.002 0.000 0.818 116 A HN 0.258 nan 8.150 nan 0.000 0.443 117 N N 0.243 118.936 118.700 -0.010 0.000 2.084 117 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 117 N C 1.635 177.133 175.510 -0.020 0.000 1.030 117 N CA 1.703 54.743 53.050 -0.016 0.000 0.849 117 N CB -0.517 37.957 38.487 -0.021 0.000 1.012 117 N HN 0.569 nan 8.380 nan 0.000 0.423 118 I N 1.093 121.650 120.570 -0.021 0.000 2.179 118 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 118 I C 2.318 178.423 176.117 -0.020 0.000 1.088 118 I CA 1.099 62.385 61.300 -0.024 0.000 1.357 118 I CB -0.331 37.654 38.000 -0.025 0.000 1.051 118 I HN 0.061 nan 8.210 nan 0.000 0.409 119 A N 0.737 123.548 122.820 -0.014 0.000 1.908 119 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 119 A C 2.538 180.117 177.584 -0.008 0.000 1.181 119 A CA 2.026 54.057 52.037 -0.009 0.000 0.627 119 A CB -0.918 18.078 19.000 -0.006 0.000 0.818 119 A HN 0.441 nan 8.150 nan 0.000 0.445 120 A N -0.075 122.740 122.820 -0.009 0.000 1.902 120 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 120 A C 1.762 179.340 177.584 -0.009 0.000 1.181 120 A CA 1.874 53.907 52.037 -0.007 0.000 0.623 120 A CB -0.570 18.426 19.000 -0.007 0.000 0.818 120 A HN 0.455 nan 8.150 nan 0.000 0.443 121 D N -0.057 120.334 120.400 -0.015 0.000 2.144 121 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 121 D C 1.603 177.891 176.300 -0.020 0.000 0.978 121 D CA 0.938 54.926 54.000 -0.020 0.000 0.833 121 D CB -0.204 40.578 40.800 -0.030 0.000 0.961 121 D HN 0.452 nan 8.370 nan 0.000 0.470 122 L N 0.068 121.279 121.223 -0.020 0.000 2.592 122 L HA 0.053 4.393 4.340 -0.000 0.000 0.227 122 L C 0.091 176.958 176.870 -0.006 0.000 1.127 122 L CA -0.127 54.702 54.840 -0.019 0.000 0.884 122 L CB -0.048 41.997 42.059 -0.024 0.000 1.065 122 L HN -0.087 nan 8.230 nan 0.000 0.457 123 D N 1.313 121.711 120.400 -0.003 0.000 2.697 123 D HA -0.211 4.429 4.640 -0.000 0.000 0.238 123 D C -0.594 175.709 176.300 0.005 0.000 1.152 123 D CA 0.755 54.757 54.000 0.003 0.000 0.666 123 D CB -0.897 39.908 40.800 0.007 0.000 1.037 123 D HN 0.173 nan 8.370 nan 0.000 0.423 124 L N 0.159 121.384 121.223 0.003 0.000 2.333 124 L HA 0.659 4.999 4.340 -0.000 0.000 0.269 124 L C -1.702 175.170 176.870 0.005 0.000 1.010 124 L CA -1.964 52.880 54.840 0.006 0.000 0.818 124 L CB 1.904 43.965 42.059 0.004 0.000 1.306 124 L HN -0.064 nan 8.230 nan 0.000 0.430 125 P HA 0.116 nan 4.420 nan 0.000 0.274 125 P C 0.704 178.006 177.300 0.003 0.000 1.237 125 P CA -0.366 62.737 63.100 0.005 0.000 0.793 125 P CB 1.118 32.822 31.700 0.007 0.000 0.977 126 L N 0.874 122.098 121.223 0.001 0.000 2.131 126 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 126 L C 1.777 178.646 176.870 -0.001 0.000 1.092 126 L CA 1.778 56.617 54.840 -0.001 0.000 0.759 126 L CB -0.724 41.334 42.059 -0.002 0.000 0.903 126 L HN 0.480 nan 8.230 nan 0.000 0.435 127 D N -0.709 119.692 120.400 0.001 0.000 2.352 127 D HA -0.136 4.504 4.640 -0.000 0.000 0.232 127 D C 1.545 177.846 176.300 0.002 0.000 1.055 127 D CA 0.485 54.485 54.000 0.001 0.000 0.891 127 D CB -0.057 40.744 40.800 0.001 0.000 0.897 127 D HN 0.253 nan 8.370 nan 0.000 0.529 128 R N -0.398 120.104 120.500 0.003 0.000 2.508 128 R HA 0.296 4.636 4.340 -0.000 0.000 0.300 128 R C -0.570 175.730 176.300 0.001 0.000 0.970 128 R CA -0.153 55.950 56.100 0.005 0.000 1.102 128 R CB 1.578 31.885 30.300 0.012 0.000 1.246 128 R HN 0.006 nan 8.270 nan 0.000 0.539 129 V N 1.024 120.937 119.914 -0.002 0.000 2.531 129 V HA 0.326 4.446 4.120 -0.000 0.000 0.301 129 V C -0.944 175.146 176.094 -0.006 0.000 1.034 129 V CA -1.031 61.266 62.300 -0.006 0.000 0.865 129 V CB 1.968 33.787 31.823 -0.007 0.000 0.995 129 V HN 0.110 nan 8.190 nan 0.000 0.424 130 N N 2.635 121.331 118.700 -0.007 0.000 2.225 130 N HA 0.776 5.516 4.740 -0.000 0.000 0.298 130 N C -1.627 173.878 175.510 -0.008 0.000 1.076 130 N CA -0.337 52.709 53.050 -0.007 0.000 0.792 130 N CB 2.350 40.833 38.487 -0.007 0.000 1.498 130 N HN 0.387 nan 8.380 nan 0.000 0.474 131 V N 2.510 122.419 119.914 -0.008 0.000 2.638 131 V HA 0.514 4.634 4.120 -0.000 0.000 0.306 131 V C -0.612 175.478 176.094 -0.007 0.000 1.052 131 V CA -0.774 61.521 62.300 -0.008 0.000 0.885 131 V CB 1.737 33.554 31.823 -0.009 0.000 0.999 131 V HN 0.593 nan 8.190 nan 0.000 0.424 132 K N 2.715 123.110 120.400 -0.007 0.000 2.259 132 K HA 0.903 5.223 4.320 -0.000 0.000 0.249 132 K C -0.656 175.939 176.600 -0.008 0.000 0.942 132 K CA -0.677 55.606 56.287 -0.007 0.000 0.816 132 K CB 2.744 35.241 32.500 -0.005 0.000 1.155 132 K HN 0.780 nan 8.250 nan 0.000 0.428 133 A N 2.512 125.327 122.820 -0.009 0.000 2.331 133 A HA 0.602 4.922 4.320 -0.000 0.000 0.320 133 A C -0.937 176.640 177.584 -0.012 0.000 1.138 133 A CA -0.712 51.319 52.037 -0.011 0.000 0.790 133 A CB 0.865 19.859 19.000 -0.010 0.000 1.206 133 A HN 0.460 nan 8.150 nan 0.000 0.470 134 K N 0.935 121.327 120.400 -0.015 0.000 2.435 134 K HA 0.623 4.943 4.320 -0.000 0.000 0.251 134 K C -0.075 176.513 176.600 -0.020 0.000 0.954 134 K CA -0.339 55.939 56.287 -0.015 0.000 0.820 134 K CB 2.131 34.624 32.500 -0.011 0.000 1.292 134 K HN 0.915 nan 8.250 nan 0.000 0.436 135 T N -1.855 112.688 114.554 -0.020 0.000 2.897 135 T HA 0.291 4.641 4.350 -0.000 0.000 0.278 135 T C 0.555 175.239 174.700 -0.027 0.000 0.981 135 T CA -0.423 61.663 62.100 -0.023 0.000 0.973 135 T CB 0.930 69.787 68.868 -0.019 0.000 1.092 135 T HN 0.386 nan 8.240 nan 0.000 0.543 136 N N 0.250 118.929 118.700 -0.035 0.000 2.279 136 N HA 0.120 4.860 4.740 -0.000 0.000 0.226 136 N C -0.272 175.214 175.510 -0.040 0.000 1.126 136 N CA -0.107 52.914 53.050 -0.047 0.000 0.846 136 N CB -0.428 38.011 38.487 -0.080 0.000 1.050 136 N HN 0.635 nan 8.380 nan 0.000 0.502 137 E N 0.983 121.167 120.200 -0.027 0.000 2.403 137 E HA -0.277 4.073 4.350 -0.000 0.000 0.241 137 E C -0.450 176.138 176.600 -0.020 0.000 1.201 137 E CA 0.445 56.833 56.400 -0.020 0.000 0.721 137 E CB -0.884 28.804 29.700 -0.019 0.000 1.245 137 E HN 0.391 nan 8.360 nan 0.000 0.392 138 K N -2.319 118.069 120.400 -0.020 0.000 3.274 138 K HA -0.217 4.103 4.320 -0.000 0.000 0.300 138 K C 0.327 176.913 176.600 -0.024 0.000 1.230 138 K CA 1.023 57.301 56.287 -0.015 0.000 0.884 138 K CB -1.668 30.829 32.500 -0.004 0.000 1.242 138 K HN 0.345 nan 8.250 nan 0.000 0.467 139 L N 0.578 121.776 121.223 -0.043 0.000 2.307 139 L HA 0.453 4.793 4.340 -0.000 0.000 0.282 139 L C 1.435 178.246 176.870 -0.098 0.000 1.051 139 L CA 0.740 55.547 54.840 -0.055 0.000 0.804 139 L CB 1.505 43.530 42.059 -0.056 0.000 1.197 139 L HN 0.422 nan 8.230 nan 0.000 0.431 140 G N 1.936 110.691 108.800 -0.077 0.000 2.641 140 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.254 140 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.254 140 G C 0.215 175.061 174.900 -0.090 0.000 1.315 140 G CA 0.670 45.706 45.100 -0.106 0.000 0.907 140 G HN 0.853 nan 8.290 nan 0.000 0.572 141 Y N -1.209 119.107 120.300 0.027 0.000 2.274 141 Y HA 0.204 4.754 4.550 -0.000 0.000 0.290 141 Y C 2.774 178.693 175.900 0.031 0.000 1.145 141 Y CA 1.627 59.744 58.100 0.030 0.000 1.203 141 Y CB -0.682 37.797 38.460 0.032 0.000 0.984 141 Y HN 0.371 nan 8.280 nan 0.000 0.533 142 L N 0.739 121.790 121.223 -0.287 0.000 2.046 142 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 142 L C 2.798 179.641 176.870 -0.045 0.000 1.077 142 L CA 1.339 56.117 54.840 -0.104 0.000 0.747 142 L CB -1.125 40.817 42.059 -0.196 0.000 0.896 142 L HN 0.503 nan 8.230 nan 0.000 0.432 143 G N -0.250 108.504 108.800 -0.077 0.000 2.443 143 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 143 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 143 G C 1.680 176.584 174.900 0.007 0.000 1.131 143 G CA 0.168 45.248 45.100 -0.033 0.000 0.775 143 G HN 0.305 nan 8.290 nan 0.000 0.547 144 R N -0.057 120.460 120.500 0.028 0.000 2.310 144 R HA 0.207 4.547 4.340 -0.000 0.000 0.202 144 R C 1.592 177.936 176.300 0.074 0.000 0.933 144 R CA 0.413 56.544 56.100 0.053 0.000 1.054 144 R CB 0.142 30.482 30.300 0.067 0.000 0.985 144 R HN 0.336 nan 8.270 nan 0.000 0.489 145 G N 1.680 110.528 108.800 0.079 0.000 2.176 145 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.252 145 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.252 145 G C 0.381 175.357 174.900 0.126 0.000 1.024 145 G CA 0.403 45.565 45.100 0.103 0.000 0.755 145 G HN 0.448 nan 8.290 nan 0.000 0.507 146 E N -0.720 119.566 120.200 0.143 0.000 2.318 146 E HA 0.374 4.724 4.350 -0.000 0.000 0.193 146 E C 1.543 178.234 176.600 0.151 0.000 0.998 146 E CA 0.639 57.127 56.400 0.145 0.000 0.859 146 E CB 0.401 30.196 29.700 0.160 0.000 0.812 146 E HN 0.746 nan 8.360 nan 0.000 0.492 147 G N 0.094 109.009 108.800 0.193 0.000 2.663 147 G HA2 0.618 4.578 3.960 -0.000 0.000 0.299 147 G HA3 0.618 4.578 3.960 -0.000 0.000 0.299 147 G C -1.567 173.417 174.900 0.139 0.000 1.372 147 G CA -0.791 44.410 45.100 0.168 0.000 0.781 147 G HN -0.023 nan 8.290 nan 0.000 0.491 148 I N 0.367 121.000 120.570 0.105 0.000 2.533 148 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 148 I C -0.517 175.626 176.117 0.043 0.000 1.056 148 I CA -0.605 60.725 61.300 0.051 0.000 1.057 148 I CB 2.515 40.516 38.000 0.001 0.000 1.240 148 I HN 0.647 nan 8.210 nan 0.000 0.423 149 E N 4.914 125.125 120.200 0.019 0.000 2.212 149 E HA 0.821 5.171 4.350 -0.000 0.000 0.270 149 E C -1.454 175.114 176.600 -0.053 0.000 0.956 149 E CA -0.661 55.719 56.400 -0.034 0.000 0.825 149 E CB 2.185 31.902 29.700 0.028 0.000 1.167 149 E HN 0.705 nan 8.360 nan 0.000 0.400 150 A N 3.318 126.074 122.820 -0.108 0.000 2.435 150 A HA 0.486 4.806 4.320 -0.000 0.000 0.304 150 A C -1.250 176.311 177.584 -0.038 0.000 1.064 150 A CA -0.679 51.324 52.037 -0.056 0.000 0.727 150 A CB 1.733 20.704 19.000 -0.048 0.000 1.284 150 A HN 0.669 nan 8.150 nan 0.000 0.415 151 Q N -0.095 119.719 119.800 0.024 0.000 2.377 151 Q HA 0.751 5.091 4.340 -0.000 0.000 0.271 151 Q C -0.661 175.365 176.000 0.045 0.000 1.077 151 Q CA -0.776 55.071 55.803 0.074 0.000 0.820 151 Q CB 2.613 31.408 28.738 0.095 0.000 1.347 151 Q HN 1.095 nan 8.270 nan 0.000 0.444 152 A N 0.818 123.669 122.820 0.052 0.000 2.539 152 A HA 0.932 5.252 4.320 -0.000 0.000 0.296 152 A C -1.713 175.888 177.584 0.028 0.000 1.073 152 A CA -0.492 51.562 52.037 0.029 0.000 0.700 152 A CB 1.842 20.853 19.000 0.018 0.000 1.296 152 A HN 0.691 nan 8.150 nan 0.000 0.405 153 A N 0.099 122.927 122.820 0.013 0.000 2.393 153 A HA 0.934 5.254 4.320 -0.000 0.000 0.306 153 A C -0.374 177.209 177.584 -0.002 0.000 1.050 153 A CA 0.051 52.093 52.037 0.008 0.000 0.724 153 A CB 1.428 20.432 19.000 0.007 0.000 1.248 153 A HN 2.511 nan 8.150 nan 0.000 0.424 154 A N 1.255 124.072 122.820 -0.006 0.000 2.422 154 A HA 0.717 5.037 4.320 -0.000 0.000 0.302 154 A C -1.448 176.136 177.584 -0.000 0.000 1.041 154 A CA -0.424 51.606 52.037 -0.011 0.000 0.708 154 A CB 1.293 20.274 19.000 -0.030 0.000 1.257 154 A HN 1.708 nan 8.150 nan 0.000 0.414 155 L N 3.433 124.667 121.223 0.018 0.000 2.313 155 L HA 0.801 5.141 4.340 -0.000 0.000 0.283 155 L C -0.267 176.659 176.870 0.094 0.000 1.013 155 L CA -0.326 54.548 54.840 0.057 0.000 0.816 155 L CB 1.695 43.785 42.059 0.052 0.000 1.236 155 L HN 1.001 nan 8.230 nan 0.000 0.419 156 V N 3.116 123.103 119.914 0.121 0.000 3.126 156 V HA 0.863 4.983 4.120 -0.000 0.000 0.314 156 V C -1.294 174.946 176.094 0.244 0.000 1.138 156 V CA -0.813 61.576 62.300 0.149 0.000 1.034 156 V CB 1.886 33.735 31.823 0.043 0.000 1.075 156 V HN 0.657 nan 8.190 nan 0.000 0.442 157 V N 1.497 121.538 119.914 0.211 0.000 2.760 157 V HA 0.638 4.758 4.120 -0.000 0.000 0.309 157 V C -0.257 175.904 176.094 0.111 0.000 1.077 157 V CA -0.823 61.496 62.300 0.032 0.000 0.910 157 V CB 1.922 33.550 31.823 -0.325 0.000 1.008 157 V HN 1.157 nan 8.190 nan 0.000 0.424 158 R N 4.331 124.841 120.500 0.017 0.000 2.248 158 R HA 0.591 4.931 4.340 -0.000 0.000 0.337 158 R C 0.262 176.411 176.300 -0.250 0.000 1.085 158 R CA 0.737 56.645 56.100 -0.320 0.000 0.934 158 R CB 0.487 30.512 30.300 -0.458 0.000 1.034 158 R HN 0.958 nan 8.270 nan 0.000 0.465 159 E N 0.000 120.067 120.200 -0.221 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.308 56.400 -0.153 0.000 0.976 159 E CB 0.000 29.639 29.700 -0.101 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440