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 3ehw_1_Z DATA FIRST_RESID 25 DATA SEQUENCE QLRFARLSEH ATAPTRGSAR AAGYDLYSAY DYTIPPMEKA VVKTDIQIAL DATA SEQUENCE PSGCYGRVAP RSGLAAKHFI DVGAGVIDED YRGNVGVVLF NFGKEKFEVK DATA SEQUENCE KGDRIAQLIC ERIFYPEIEE VQALDDTERG SGGFGSTGKN 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 176.031 176.000 0.051 0.000 1.003 25 Q CA 0.000 55.833 55.803 0.049 0.000 1.022 25 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 26 L N 2.580 123.833 121.223 0.050 0.000 2.312 26 L HA 0.447 4.793 4.340 0.010 0.000 0.287 26 L C -0.492 176.411 176.870 0.055 0.000 1.091 26 L CA 0.111 54.969 54.840 0.030 0.000 0.846 26 L CB 0.424 42.460 42.059 -0.039 0.000 1.219 26 L HN 0.133 nan 8.230 nan 0.000 0.439 27 R N 5.136 125.678 120.500 0.070 0.000 2.404 27 R HA 0.642 4.989 4.340 0.010 0.000 0.291 27 R C -0.976 175.420 176.300 0.160 0.000 1.025 27 R CA -0.370 55.776 56.100 0.077 0.000 0.991 27 R CB 1.188 31.499 30.300 0.018 0.000 1.053 27 R HN 0.660 nan 8.270 nan 0.000 0.479 28 F N -0.863 119.052 119.950 -0.058 0.000 2.631 28 F HA 0.804 5.335 4.527 0.008 0.000 0.308 28 F C -1.605 174.168 175.800 -0.045 0.000 1.097 28 F CA -1.172 56.798 58.000 -0.051 0.000 0.952 28 F CB 1.573 40.534 39.000 -0.066 0.000 1.307 28 F HN 0.525 nan 8.300 nan 0.000 0.450 29 A N 2.670 125.432 122.820 -0.098 0.000 2.374 29 A HA 0.793 5.119 4.320 0.010 0.000 0.317 29 A C -0.954 176.636 177.584 0.010 0.000 1.094 29 A CA -1.194 50.723 52.037 -0.201 0.000 0.765 29 A CB 1.333 20.263 19.000 -0.117 0.000 1.268 29 A HN 0.884 nan 8.150 nan 0.000 0.438 30 R N 1.474 121.957 120.500 -0.030 0.000 2.298 30 R HA 0.345 4.691 4.340 0.010 0.000 0.310 30 R C 0.096 176.412 176.300 0.026 0.000 1.068 30 R CA -0.235 55.905 56.100 0.067 0.000 0.957 30 R CB 0.619 30.942 30.300 0.038 0.000 1.003 30 R HN 0.705 nan 8.270 nan 0.000 0.454 31 L N 1.067 122.322 121.223 0.053 0.000 2.529 31 L HA 0.088 4.434 4.340 0.010 0.000 0.223 31 L C 0.641 177.532 176.870 0.034 0.000 1.113 31 L CA 0.245 55.110 54.840 0.042 0.000 0.861 31 L CB 0.037 42.136 42.059 0.067 0.000 1.012 31 L HN 0.711 nan 8.230 nan 0.000 0.461 32 S N -2.624 113.087 115.700 0.018 0.000 2.643 32 S HA 0.064 4.540 4.470 0.010 0.000 0.270 32 S C 0.448 174.978 174.600 -0.117 0.000 1.166 32 S CA -0.046 58.129 58.200 -0.042 0.000 0.815 32 S CB 1.425 64.630 63.200 0.009 0.000 1.139 32 S HN 0.015 nan 8.310 nan 0.000 0.472 33 E N -0.116 119.928 120.200 -0.260 0.000 2.409 33 E HA -0.103 4.254 4.350 0.010 0.000 0.198 33 E C 0.887 177.326 176.600 -0.268 0.000 1.024 33 E CA 1.379 57.614 56.400 -0.276 0.000 0.861 33 E CB -1.169 28.332 29.700 -0.331 0.000 0.788 33 E HN 0.783 nan 8.360 nan 0.000 0.521 34 H N 0.323 119.339 119.070 -0.090 0.000 2.548 34 H HA 0.544 5.106 4.556 0.010 0.000 0.265 34 H C 1.247 176.477 175.328 -0.164 0.000 0.969 34 H CA 0.346 56.284 56.048 -0.183 0.000 1.155 34 H CB -0.327 29.199 29.762 -0.393 0.000 1.394 34 H HN 0.549 nan 8.280 nan 0.000 0.570 35 A N 1.077 123.891 122.820 -0.010 0.000 2.366 35 A HA 0.398 4.724 4.320 0.010 0.000 0.249 35 A C 0.204 177.758 177.584 -0.050 0.000 1.084 35 A CA 0.109 52.146 52.037 0.001 0.000 0.794 35 A CB 0.334 19.367 19.000 0.055 0.000 1.034 35 A HN 0.206 nan 8.150 nan 0.000 0.491 36 T N 1.003 115.490 114.554 -0.111 0.000 2.881 36 T HA 0.571 4.927 4.350 0.010 0.000 0.290 36 T C 0.052 174.565 174.700 -0.312 0.000 1.000 36 T CA 0.322 62.237 62.100 -0.308 0.000 0.978 36 T CB 1.480 69.886 68.868 -0.770 0.000 0.997 36 T HN 1.217 nan 8.240 nan 0.000 0.443 37 A N 4.977 127.651 122.820 -0.245 0.000 2.561 37 A HA 0.411 4.738 4.320 0.010 0.000 0.251 37 A C -2.241 175.148 177.584 -0.324 0.000 1.062 37 A CA -0.636 51.184 52.037 -0.363 0.000 0.761 37 A CB -0.655 18.331 19.000 -0.024 0.000 0.986 37 A HN 0.478 nan 8.150 nan 0.000 0.510 38 P HA 0.217 nan 4.420 nan 0.000 0.267 38 P C 0.090 177.513 177.300 0.204 0.000 1.200 38 P CA 0.395 63.499 63.100 0.007 0.000 0.772 38 P CB 0.686 32.273 31.700 -0.188 0.000 0.855 39 T N -0.224 114.580 114.554 0.417 0.000 2.906 39 T HA 0.547 4.903 4.350 0.010 0.000 0.295 39 T C -0.420 174.392 174.700 0.187 0.000 1.061 39 T CA -1.197 61.112 62.100 0.348 0.000 1.000 39 T CB 1.459 70.495 68.868 0.280 0.000 1.103 39 T HN 0.149 nan 8.240 nan 0.000 0.486 40 R N 0.472 120.967 120.500 -0.008 0.000 2.349 40 R HA 0.509 4.856 4.340 0.010 0.000 0.299 40 R C 1.458 177.712 176.300 -0.076 0.000 1.027 40 R CA -0.439 55.553 56.100 -0.180 0.000 0.958 40 R CB 1.110 31.209 30.300 -0.335 0.000 1.047 40 R HN 0.977 nan 8.270 nan 0.000 0.468 41 G N 0.730 109.483 108.800 -0.079 0.000 2.572 41 G HA2 -0.114 3.852 3.960 0.010 0.000 0.216 41 G HA3 -0.114 3.852 3.960 0.010 0.000 0.216 41 G C 0.242 175.114 174.900 -0.046 0.000 1.133 41 G CA 0.479 45.550 45.100 -0.048 0.000 0.791 41 G HN 0.606 nan 8.290 nan 0.000 0.538 42 S N -2.558 113.103 115.700 -0.065 0.000 2.625 42 S HA 0.664 5.140 4.470 0.010 0.000 0.271 42 S C 1.000 175.560 174.600 -0.067 0.000 1.161 42 S CA 0.235 58.403 58.200 -0.053 0.000 0.820 42 S CB 1.314 64.485 63.200 -0.048 0.000 1.137 42 S HN 0.523 nan 8.310 nan 0.000 0.470 43 A N 0.942 123.732 122.820 -0.051 0.000 1.917 43 A HA 0.001 4.327 4.320 0.010 0.000 0.219 43 A C 1.680 179.224 177.584 -0.067 0.000 1.182 43 A CA 1.163 53.170 52.037 -0.050 0.000 0.633 43 A CB -0.522 18.458 19.000 -0.033 0.000 0.819 43 A HN 0.632 nan 8.150 nan 0.000 0.448 44 R N -0.784 119.676 120.500 -0.066 0.000 2.700 44 R HA 0.426 4.772 4.340 0.010 0.000 0.377 44 R C 0.040 176.288 176.300 -0.086 0.000 1.130 44 R CA 0.321 56.378 56.100 -0.072 0.000 1.055 44 R CB -0.667 29.602 30.300 -0.051 0.000 1.387 44 R HN 0.416 nan 8.270 nan 0.000 0.580 45 A N 0.515 123.271 122.820 -0.107 0.000 2.540 45 A HA 0.341 4.667 4.320 0.010 0.000 0.239 45 A C 1.456 178.955 177.584 -0.141 0.000 1.061 45 A CA 0.631 52.597 52.037 -0.118 0.000 0.758 45 A CB 0.451 19.371 19.000 -0.133 0.000 0.991 45 A HN 0.419 nan 8.150 nan 0.000 0.502 46 A N 2.673 125.426 122.820 -0.112 0.000 2.015 46 A HA 0.354 4.681 4.320 0.010 0.000 0.219 46 A C 1.295 178.806 177.584 -0.120 0.000 1.163 46 A CA 1.480 53.454 52.037 -0.105 0.000 0.646 46 A CB -0.484 18.467 19.000 -0.081 0.000 0.806 46 A HN 1.521 nan 8.150 nan 0.000 0.448 47 G N -2.394 106.328 108.800 -0.129 0.000 2.448 47 G HA2 0.510 4.476 3.960 0.010 0.000 0.324 47 G HA3 0.510 4.476 3.960 0.010 0.000 0.324 47 G C -1.193 173.619 174.900 -0.146 0.000 1.203 47 G CA -0.561 44.481 45.100 -0.097 0.000 0.954 47 G HN 0.158 nan 8.290 nan 0.000 0.480 48 Y N 1.255 121.525 120.300 -0.051 0.000 2.383 48 Y HA 0.168 4.724 4.550 0.009 0.000 0.344 48 Y C 0.278 176.144 175.900 -0.055 0.000 0.986 48 Y CA -0.536 57.538 58.100 -0.044 0.000 1.175 48 Y CB 1.077 39.509 38.460 -0.047 0.000 1.152 48 Y HN 0.371 nan 8.280 nan 0.000 0.511 49 D N 4.428 124.877 120.400 0.080 0.000 2.424 49 D HA 0.132 4.778 4.640 0.010 0.000 0.244 49 D C -0.437 175.839 176.300 -0.039 0.000 1.134 49 D CA 0.373 54.341 54.000 -0.054 0.000 0.881 49 D CB 0.897 41.586 40.800 -0.184 0.000 1.191 49 D HN 0.420 nan 8.370 nan 0.000 0.445 50 L N 2.675 123.853 121.223 -0.076 0.000 2.295 50 L HA 0.336 4.682 4.340 0.010 0.000 0.285 50 L C -0.395 176.448 176.870 -0.045 0.000 1.035 50 L CA -0.870 53.976 54.840 0.011 0.000 0.806 50 L CB 0.622 42.689 42.059 0.014 0.000 1.214 50 L HN 0.285 nan 8.230 nan 0.000 0.426 51 Y N 1.066 121.363 120.300 -0.005 0.000 2.342 51 Y HA 0.227 4.783 4.550 0.009 0.000 0.334 51 Y C 0.798 176.715 175.900 0.029 0.000 1.067 51 Y CA -0.345 57.762 58.100 0.011 0.000 1.128 51 Y CB 1.943 40.401 38.460 -0.002 0.000 1.200 51 Y HN 0.514 nan 8.280 nan 0.000 0.464 52 S N 1.577 117.392 115.700 0.191 0.000 2.549 52 S HA 0.298 4.774 4.470 0.010 0.000 0.283 52 S C 0.905 175.579 174.600 0.123 0.000 1.320 52 S CA -0.055 58.259 58.200 0.190 0.000 1.058 52 S CB 0.589 63.928 63.200 0.231 0.000 0.882 52 S HN 0.859 nan 8.310 nan 0.000 0.498 53 A N 4.382 127.237 122.820 0.059 0.000 2.218 53 A HA 0.360 4.687 4.320 0.010 0.000 0.209 53 A C -0.284 176.836 177.584 -0.773 0.000 1.168 53 A CA 0.402 52.264 52.037 -0.292 0.000 0.804 53 A CB -0.080 18.716 19.000 -0.339 0.000 0.834 53 A HN 0.809 nan 8.150 nan 0.000 0.482 54 Y N -1.357 118.975 120.300 0.053 0.000 2.644 54 Y HA 0.453 5.009 4.550 0.010 0.000 0.338 54 Y C -1.021 174.755 175.900 -0.208 0.000 1.119 54 Y CA -1.835 56.153 58.100 -0.187 0.000 1.060 54 Y CB 0.846 39.066 38.460 -0.400 0.000 1.294 54 Y HN -0.052 nan 8.280 nan 0.000 0.472 55 D N 0.920 121.239 120.400 -0.135 0.000 2.308 55 D HA 0.281 4.927 4.640 0.010 0.000 0.251 55 D C -1.233 174.865 176.300 -0.337 0.000 1.127 55 D CA 0.437 54.357 54.000 -0.133 0.000 0.876 55 D CB 0.417 41.153 40.800 -0.107 0.000 1.176 55 D HN 0.325 nan 8.370 nan 0.000 0.446 56 Y N -0.179 120.134 120.300 0.023 0.000 2.512 56 Y HA 0.408 4.964 4.550 0.010 0.000 0.348 56 Y C 0.276 176.170 175.900 -0.011 0.000 0.990 56 Y CA -0.879 57.233 58.100 0.020 0.000 1.033 56 Y CB 2.203 40.693 38.460 0.050 0.000 1.259 56 Y HN 0.026 nan 8.280 nan 0.000 0.461 57 T N 4.182 118.828 114.554 0.154 0.000 2.833 57 T HA 0.547 4.903 4.350 0.010 0.000 0.297 57 T C -0.556 174.210 174.700 0.110 0.000 1.015 57 T CA -0.474 61.674 62.100 0.080 0.000 0.963 57 T CB 0.073 68.959 68.868 0.030 0.000 0.955 57 T HN 0.348 nan 8.240 nan 0.000 0.449 58 I N 5.658 126.302 120.570 0.125 0.000 2.307 58 I HA 0.318 4.494 4.170 0.010 0.000 0.289 58 I C -2.282 173.887 176.117 0.087 0.000 1.021 58 I CA -2.621 58.746 61.300 0.112 0.000 1.224 58 I CB 1.362 39.441 38.000 0.131 0.000 1.376 58 I HN 0.267 nan 8.210 nan 0.000 0.470 59 P HA 0.130 nan 4.420 nan 0.000 0.272 59 P C -2.474 174.840 177.300 0.024 0.000 1.240 59 P CA -1.271 61.851 63.100 0.036 0.000 0.791 59 P CB -0.314 31.399 31.700 0.021 0.000 0.978 60 P HA -0.017 nan 4.420 nan 0.000 0.268 60 P C 0.259 177.547 177.300 -0.021 0.000 1.204 60 P CA 0.539 63.644 63.100 0.008 0.000 0.768 60 P CB 0.029 31.742 31.700 0.023 0.000 0.842 61 M N -1.487 118.082 119.600 -0.052 0.000 2.751 61 M HA -0.169 4.317 4.480 0.010 0.000 0.199 61 M C -0.057 176.188 176.300 -0.091 0.000 0.550 61 M CA 1.319 56.586 55.300 -0.056 0.000 0.640 61 M CB -2.062 30.528 32.600 -0.016 0.000 2.351 61 M HN 0.469 nan 8.290 nan 0.000 0.613 62 E N 0.899 121.036 120.200 -0.106 0.000 2.355 62 E HA 0.726 5.082 4.350 0.010 0.000 0.261 62 E C 0.064 176.609 176.600 -0.092 0.000 0.943 62 E CA -0.552 55.797 56.400 -0.085 0.000 0.806 62 E CB 1.928 31.611 29.700 -0.028 0.000 1.286 62 E HN 0.430 nan 8.360 nan 0.000 0.424 63 K N -0.743 119.642 120.400 -0.026 0.000 2.400 63 K HA 0.910 5.236 4.320 0.010 0.000 0.246 63 K C -1.169 175.456 176.600 0.041 0.000 0.995 63 K CA -1.061 55.272 56.287 0.077 0.000 0.840 63 K CB 2.214 34.825 32.500 0.186 0.000 1.293 63 K HN 0.365 nan 8.250 nan 0.000 0.445 64 A N 1.033 123.859 122.820 0.011 0.000 2.549 64 A HA 0.497 4.823 4.320 0.010 0.000 0.297 64 A C -1.412 176.093 177.584 -0.133 0.000 1.061 64 A CA -0.841 51.160 52.037 -0.059 0.000 0.690 64 A CB 1.979 20.915 19.000 -0.107 0.000 1.287 64 A HN 0.366 nan 8.150 nan 0.000 0.402 65 V N 2.290 122.124 119.914 -0.133 0.000 2.334 65 V HA 0.289 4.415 4.120 0.010 0.000 0.267 65 V C -0.058 175.875 176.094 -0.267 0.000 1.040 65 V CA -0.432 61.785 62.300 -0.139 0.000 0.866 65 V CB 0.956 32.757 31.823 -0.038 0.000 1.019 65 V HN 0.602 nan 8.190 nan 0.000 0.468 66 V N 6.297 126.001 119.914 -0.350 0.000 2.432 66 V HA 0.213 4.339 4.120 0.010 0.000 0.271 66 V C 0.612 176.696 176.094 -0.016 0.000 1.046 66 V CA -0.626 61.403 62.300 -0.451 0.000 0.945 66 V CB 0.888 32.489 31.823 -0.370 0.000 0.992 66 V HN 0.776 nan 8.190 nan 0.000 0.471 67 K N 2.796 123.343 120.400 0.245 0.000 2.298 67 K HA 0.208 4.534 4.320 0.010 0.000 0.280 67 K C 1.183 177.952 176.600 0.283 0.000 1.032 67 K CA 0.234 56.705 56.287 0.307 0.000 0.958 67 K CB 0.933 33.705 32.500 0.453 0.000 0.978 67 K HN 0.870 nan 8.250 nan 0.000 0.472 68 T N -1.870 112.802 114.554 0.196 0.000 3.057 68 T HA -0.009 4.347 4.350 0.010 0.000 0.254 68 T C 0.153 174.938 174.700 0.143 0.000 1.094 68 T CA -0.064 62.127 62.100 0.152 0.000 1.088 68 T CB -0.033 68.904 68.868 0.115 0.000 0.934 68 T HN 0.644 nan 8.240 nan 0.000 0.497 69 D N 1.371 121.881 120.400 0.184 0.000 2.837 69 D HA -0.133 4.514 4.640 0.010 0.000 0.230 69 D C -0.079 176.300 176.300 0.132 0.000 1.152 69 D CA 1.100 55.200 54.000 0.166 0.000 0.736 69 D CB -1.845 39.049 40.800 0.158 0.000 1.084 69 D HN 0.876 nan 8.370 nan 0.000 0.429 70 I N -2.622 118.029 120.570 0.136 0.000 2.646 70 I HA 0.549 4.725 4.170 0.010 0.000 0.299 70 I C -0.117 176.079 176.117 0.132 0.000 1.036 70 I CA -1.093 60.302 61.300 0.158 0.000 1.074 70 I CB 1.931 40.043 38.000 0.185 0.000 1.258 70 I HN -0.145 nan 8.210 nan 0.000 0.430 71 Q N 5.930 125.799 119.800 0.115 0.000 2.266 71 Q HA 0.784 5.130 4.340 0.010 0.000 0.261 71 Q C -0.835 175.232 176.000 0.112 0.000 0.985 71 Q CA -0.889 54.949 55.803 0.057 0.000 0.873 71 Q CB 2.717 31.435 28.738 -0.033 0.000 1.306 71 Q HN 0.839 nan 8.270 nan 0.000 0.447 72 I N -2.100 118.531 120.570 0.101 0.000 2.785 72 I HA 0.901 5.078 4.170 0.010 0.000 0.302 72 I C -1.233 174.938 176.117 0.090 0.000 1.069 72 I CA -1.415 59.958 61.300 0.120 0.000 1.045 72 I CB 2.371 40.441 38.000 0.116 0.000 1.236 72 I HN 0.715 nan 8.210 nan 0.000 0.429 73 A N 6.241 129.109 122.820 0.081 0.000 2.360 73 A HA 0.689 5.015 4.320 0.010 0.000 0.309 73 A C -0.646 176.982 177.584 0.074 0.000 1.311 73 A CA -0.485 51.593 52.037 0.068 0.000 0.805 73 A CB 0.411 19.436 19.000 0.041 0.000 1.144 73 A HN 0.732 nan 8.150 nan 0.000 0.486 74 L N 4.008 125.286 121.223 0.090 0.000 2.426 74 L HA 0.308 4.654 4.340 0.010 0.000 0.271 74 L C -1.563 175.357 176.870 0.083 0.000 1.169 74 L CA -1.410 53.482 54.840 0.087 0.000 0.836 74 L CB 0.529 42.654 42.059 0.110 0.000 1.112 74 L HN 0.483 nan 8.230 nan 0.000 0.465 75 P HA -0.016 nan 4.420 nan 0.000 0.271 75 P C -0.474 176.882 177.300 0.094 0.000 1.233 75 P CA -0.392 62.751 63.100 0.072 0.000 0.789 75 P CB 0.626 32.363 31.700 0.063 0.000 0.951 76 S N -0.082 115.672 115.700 0.089 0.000 2.562 76 S HA 0.388 4.864 4.470 0.010 0.000 0.281 76 S C 1.229 175.925 174.600 0.160 0.000 1.333 76 S CA 0.679 58.948 58.200 0.114 0.000 1.052 76 S CB -1.153 62.094 63.200 0.080 0.000 0.884 76 S HN 0.940 nan 8.310 nan 0.000 0.506 77 G N 2.031 110.995 108.800 0.273 0.000 2.147 77 G HA2 -0.227 3.739 3.960 0.010 0.000 0.244 77 G HA3 -0.227 3.739 3.960 0.010 0.000 0.244 77 G C 0.371 175.380 174.900 0.182 0.000 1.005 77 G CA 0.273 45.555 45.100 0.304 0.000 0.713 77 G HN 1.901 nan 8.290 nan 0.000 0.515 78 C N -1.507 117.916 119.300 0.205 0.000 3.236 78 C HA 0.998 5.464 4.460 0.010 0.000 0.312 78 C C -0.360 174.768 174.990 0.231 0.000 1.374 78 C CA -1.085 58.009 59.018 0.126 0.000 1.455 78 C CB 1.343 29.104 27.740 0.035 0.000 1.834 78 C HN 1.553 nan 8.230 nan 0.000 0.460 79 Y N -0.021 120.298 120.300 0.032 0.000 2.633 79 Y HA 0.824 5.376 4.550 0.004 0.000 0.339 79 Y C -0.066 175.855 175.900 0.035 0.000 1.045 79 Y CA -0.771 57.360 58.100 0.051 0.000 1.098 79 Y CB 1.095 39.573 38.460 0.030 0.000 1.296 79 Y HN 1.153 nan 8.280 nan 0.000 0.494 80 G N 2.167 110.955 108.800 -0.020 0.000 2.428 80 G HA2 0.407 4.373 3.960 0.010 0.000 0.320 80 G HA3 0.407 4.373 3.960 0.010 0.000 0.320 80 G C -1.117 173.720 174.900 -0.106 0.000 1.098 80 G CA -1.032 44.002 45.100 -0.110 0.000 0.984 80 G HN 0.803 nan 8.290 nan 0.000 0.444 81 R N 3.041 123.344 120.500 -0.328 0.000 2.234 81 R HA 0.340 4.686 4.340 0.010 0.000 0.324 81 R C -0.311 175.964 176.300 -0.042 0.000 1.054 81 R CA -0.509 55.533 56.100 -0.098 0.000 0.912 81 R CB 0.818 31.024 30.300 -0.157 0.000 1.030 81 R HN 0.249 nan 8.270 nan 0.000 0.455 82 V N 4.613 124.528 119.914 0.002 0.000 2.439 82 V HA 0.332 4.458 4.120 0.010 0.000 0.271 82 V C 0.437 176.510 176.094 -0.035 0.000 1.040 82 V CA -0.118 62.168 62.300 -0.024 0.000 1.002 82 V CB 0.604 32.406 31.823 -0.035 0.000 1.000 82 V HN 0.894 nan 8.190 nan 0.000 0.477 83 A N 8.166 130.960 122.820 -0.043 0.000 2.380 83 A HA 0.966 5.292 4.320 0.010 0.000 0.315 83 A C -2.766 174.788 177.584 -0.051 0.000 1.101 83 A CA -2.022 49.990 52.037 -0.043 0.000 0.771 83 A CB 1.783 20.758 19.000 -0.041 0.000 1.287 83 A HN 0.606 nan 8.150 nan 0.000 0.436 84 P HA 0.307 nan 4.420 nan 0.000 0.278 84 P C -0.726 176.549 177.300 -0.042 0.000 1.238 84 P CA -0.245 62.826 63.100 -0.049 0.000 0.794 84 P CB 0.657 32.339 31.700 -0.030 0.000 0.955 85 R N 0.752 121.225 120.500 -0.044 0.000 2.490 85 R HA 0.183 4.529 4.340 0.010 0.000 0.278 85 R C 1.654 177.937 176.300 -0.028 0.000 1.069 85 R CA -0.127 55.950 56.100 -0.038 0.000 1.080 85 R CB 0.384 30.662 30.300 -0.037 0.000 1.030 85 R HN 0.545 nan 8.270 nan 0.000 0.491 86 S N 0.965 116.648 115.700 -0.028 0.000 2.414 86 S HA -0.072 4.404 4.470 0.010 0.000 0.227 86 S C 1.902 176.486 174.600 -0.028 0.000 1.022 86 S CA 0.682 58.865 58.200 -0.029 0.000 0.958 86 S CB -0.081 63.099 63.200 -0.033 0.000 0.797 86 S HN 0.785 nan 8.310 nan 0.000 0.493 87 G N 2.250 111.040 108.800 -0.016 0.000 2.421 87 G HA2 -0.029 3.937 3.960 0.010 0.000 0.216 87 G HA3 -0.029 3.937 3.960 0.010 0.000 0.216 87 G C 1.444 176.349 174.900 0.009 0.000 1.171 87 G CA 0.883 45.979 45.100 -0.006 0.000 0.775 87 G HN 0.494 nan 8.290 nan 0.000 0.543 88 L N 0.647 121.893 121.223 0.038 0.000 2.093 88 L HA -0.006 4.340 4.340 0.010 0.000 0.208 88 L C 3.386 180.256 176.870 0.001 0.000 1.085 88 L CA 0.877 55.751 54.840 0.058 0.000 0.755 88 L CB -0.342 41.704 42.059 -0.022 0.000 0.904 88 L HN 0.315 nan 8.230 nan 0.000 0.435 89 A N 0.061 122.874 122.820 -0.011 0.000 1.855 89 A HA -0.131 4.195 4.320 0.010 0.000 0.215 89 A C 2.482 180.043 177.584 -0.039 0.000 1.191 89 A CA 1.747 53.789 52.037 0.008 0.000 0.613 89 A CB -0.736 18.267 19.000 0.005 0.000 0.829 89 A HN 0.371 nan 8.150 nan 0.000 0.442 90 A N -0.692 122.084 122.820 -0.074 0.000 1.970 90 A HA -0.026 4.300 4.320 0.010 0.000 0.216 90 A C 2.095 179.587 177.584 -0.152 0.000 1.170 90 A CA 1.575 53.541 52.037 -0.118 0.000 0.645 90 A CB -0.249 18.692 19.000 -0.097 0.000 0.816 90 A HN 0.533 nan 8.150 nan 0.000 0.447 91 K N -1.549 118.736 120.400 -0.192 0.000 2.166 91 K HA 0.048 4.374 4.320 0.010 0.000 0.201 91 K C 0.890 177.208 176.600 -0.469 0.000 1.052 91 K CA 1.037 57.090 56.287 -0.389 0.000 0.969 91 K CB 0.023 32.187 32.500 -0.559 0.000 0.761 91 K HN 0.532 nan 8.250 nan 0.000 0.459 92 H N -1.528 117.567 119.070 0.041 0.000 2.923 92 H HA 0.135 4.697 4.556 0.010 0.000 0.268 92 H C -0.379 175.032 175.328 0.139 0.000 1.148 92 H CA -0.344 55.746 56.048 0.071 0.000 1.146 92 H CB 0.574 30.341 29.762 0.009 0.000 1.607 92 H HN 0.033 nan 8.280 nan 0.000 0.566 93 F N 1.306 121.277 119.950 0.035 0.000 3.093 93 F HA -0.227 4.306 4.527 0.010 0.000 0.287 93 F C -0.582 175.248 175.800 0.050 0.000 0.882 93 F CA -0.293 57.754 58.000 0.078 0.000 1.063 93 F CB -1.422 37.654 39.000 0.127 0.000 1.097 93 F HN 0.003 nan 8.300 nan 0.000 0.604 94 I N 1.053 121.702 120.570 0.131 0.000 2.365 94 I HA 0.292 4.468 4.170 0.010 0.000 0.291 94 I C 0.517 176.649 176.117 0.026 0.000 1.004 94 I CA -0.041 61.207 61.300 -0.087 0.000 1.311 94 I CB 1.258 39.020 38.000 -0.398 0.000 1.401 94 I HN 0.093 nan 8.210 nan 0.000 0.491 95 D N 4.618 125.018 120.400 0.000 0.000 2.523 95 D HA 0.556 5.202 4.640 0.010 0.000 0.236 95 D C -1.277 174.921 176.300 -0.170 0.000 1.094 95 D CA -0.315 53.718 54.000 0.055 0.000 0.942 95 D CB 2.480 43.505 40.800 0.375 0.000 1.447 95 D HN 0.099 nan 8.370 nan 0.000 0.479 96 V N 1.598 121.398 119.914 -0.189 0.000 2.384 96 V HA 0.749 4.876 4.120 0.010 0.000 0.287 96 V C 0.978 176.788 176.094 -0.473 0.000 1.020 96 V CA -0.487 61.604 62.300 -0.347 0.000 0.850 96 V CB 1.194 32.902 31.823 -0.192 0.000 0.987 96 V HN 0.618 nan 8.190 nan 0.000 0.436 97 G N 2.556 110.802 108.800 -0.923 0.000 2.535 97 G HA2 0.682 4.648 3.960 0.010 0.000 0.303 97 G HA3 0.682 4.648 3.960 0.010 0.000 0.303 97 G C 0.472 175.203 174.900 -0.281 0.000 1.237 97 G CA 0.371 45.036 45.100 -0.725 0.000 0.986 97 G HN 1.510 nan 8.290 nan 0.000 0.494 98 A N -1.013 121.755 122.820 -0.087 0.000 5.308 98 A HA 0.264 4.590 4.320 0.010 0.000 0.321 98 A C 2.234 179.790 177.584 -0.045 0.000 1.849 98 A CA 3.225 55.234 52.037 -0.047 0.000 0.713 98 A CB -1.396 17.568 19.000 -0.061 0.000 1.360 98 A HN 2.913 nan 8.150 nan 0.000 0.384 99 G N -4.175 104.595 108.800 -0.049 0.000 2.184 99 G HA2 0.159 4.125 3.960 0.010 0.000 0.206 99 G HA3 0.159 4.125 3.960 0.010 0.000 0.206 99 G C 0.321 175.259 174.900 0.065 0.000 0.995 99 G CA 0.634 45.726 45.100 -0.014 0.000 0.651 99 G HN 1.981 nan 8.290 nan 0.000 0.511 100 V N 3.742 123.680 119.914 0.039 0.000 2.284 100 V HA 0.376 4.502 4.120 0.010 0.000 0.260 100 V C 0.514 176.645 176.094 0.063 0.000 1.084 100 V CA -0.751 61.602 62.300 0.087 0.000 0.894 100 V CB 0.712 32.474 31.823 -0.102 0.000 1.119 100 V HN 0.289 nan 8.190 nan 0.000 0.484 101 I N 3.557 124.226 120.570 0.164 0.000 2.337 101 I HA 0.297 4.473 4.170 0.010 0.000 0.291 101 I C 0.565 176.796 176.117 0.190 0.000 1.046 101 I CA -0.096 61.257 61.300 0.088 0.000 1.324 101 I CB 0.470 38.530 38.000 0.100 0.000 1.409 101 I HN 0.466 nan 8.210 nan 0.000 0.494 102 D N 5.326 125.802 120.400 0.127 0.000 2.339 102 D HA 0.015 4.661 4.640 0.010 0.000 0.245 102 D C 1.091 177.527 176.300 0.226 0.000 1.115 102 D CA -0.216 53.893 54.000 0.181 0.000 0.917 102 D CB 1.727 42.603 40.800 0.128 0.000 1.192 102 D HN 0.549 nan 8.370 nan 0.000 0.428 103 E N 0.611 120.952 120.200 0.235 0.000 2.130 103 E HA -0.237 4.119 4.350 0.010 0.000 0.196 103 E C 0.616 177.303 176.600 0.145 0.000 0.998 103 E CA 1.335 57.851 56.400 0.193 0.000 0.806 103 E CB 0.221 30.043 29.700 0.203 0.000 0.738 103 E HN 0.430 nan 8.360 nan 0.000 0.459 104 D N -1.057 119.427 120.400 0.140 0.000 2.325 104 D HA -0.100 4.546 4.640 0.010 0.000 0.225 104 D C -0.198 176.201 176.300 0.164 0.000 1.096 104 D CA -0.286 53.781 54.000 0.112 0.000 0.844 104 D CB -0.589 40.255 40.800 0.073 0.000 0.925 104 D HN 0.145 nan 8.370 nan 0.000 0.513 105 Y N 1.605 121.939 120.300 0.057 0.000 2.335 105 Y HA 0.355 4.909 4.550 0.007 0.000 0.331 105 Y C 0.727 176.656 175.900 0.049 0.000 1.094 105 Y CA -0.567 57.565 58.100 0.052 0.000 1.253 105 Y CB 0.870 39.367 38.460 0.061 0.000 1.203 105 Y HN -0.256 nan 8.280 nan 0.000 0.508 106 R N 3.976 124.202 120.500 -0.455 0.000 2.565 106 R HA 0.258 4.604 4.340 0.010 0.000 0.347 106 R C 0.504 176.442 176.300 -0.603 0.000 1.010 106 R CA 0.264 56.127 56.100 -0.395 0.000 1.126 106 R CB 0.489 30.683 30.300 -0.177 0.000 1.331 106 R HN 0.864 nan 8.270 nan 0.000 0.552 107 G N 0.689 108.667 108.800 -1.369 0.000 2.563 107 G HA2 -0.007 3.959 3.960 0.010 0.000 0.283 107 G HA3 -0.007 3.959 3.960 0.010 0.000 0.283 107 G C -0.088 174.565 174.900 -0.411 0.000 1.309 107 G CA -0.394 44.202 45.100 -0.840 0.000 1.022 107 G HN 0.066 nan 8.290 nan 0.000 0.501 108 N N -0.613 118.084 118.700 -0.005 0.000 2.468 108 N HA 0.040 4.786 4.740 0.010 0.000 0.265 108 N C 0.066 175.767 175.510 0.319 0.000 1.199 108 N CA -0.187 52.950 53.050 0.144 0.000 0.928 108 N CB 1.053 39.631 38.487 0.153 0.000 1.059 108 N HN 0.048 nan 8.380 nan 0.000 0.467 109 V N 3.061 123.141 119.914 0.278 0.000 2.415 109 V HA 0.268 4.394 4.120 0.010 0.000 0.267 109 V C 1.232 177.422 176.094 0.159 0.000 1.042 109 V CA -0.440 62.020 62.300 0.265 0.000 1.000 109 V CB 0.252 32.189 31.823 0.190 0.000 1.015 109 V HN 0.682 nan 8.190 nan 0.000 0.478 110 G N 3.999 112.868 108.800 0.115 0.000 2.348 110 G HA2 0.536 4.502 3.960 0.010 0.000 0.312 110 G HA3 0.536 4.502 3.960 0.010 0.000 0.312 110 G C -0.781 174.113 174.900 -0.010 0.000 1.126 110 G CA -0.419 44.713 45.100 0.054 0.000 0.865 110 G HN 0.514 nan 8.290 nan 0.000 0.474 111 V N 2.768 122.657 119.914 -0.041 0.000 2.350 111 V HA 0.175 4.302 4.120 0.010 0.000 0.276 111 V C 0.159 176.163 176.094 -0.150 0.000 1.028 111 V CA -0.602 61.644 62.300 -0.091 0.000 0.860 111 V CB 1.484 33.260 31.823 -0.079 0.000 0.990 111 V HN 0.513 nan 8.190 nan 0.000 0.453 112 V N 7.389 127.189 119.914 -0.191 0.000 2.356 112 V HA 0.271 4.397 4.120 0.010 0.000 0.258 112 V C 0.176 176.018 176.094 -0.419 0.000 1.065 112 V CA -0.092 62.054 62.300 -0.256 0.000 0.935 112 V CB 0.385 32.058 31.823 -0.249 0.000 1.061 112 V HN 0.582 nan 8.190 nan 0.000 0.484 113 L N 5.851 126.898 121.223 -0.293 0.000 2.289 113 L HA 0.561 4.907 4.340 0.010 0.000 0.285 113 L C -0.415 176.357 176.870 -0.163 0.000 1.049 113 L CA -0.092 54.581 54.840 -0.279 0.000 0.804 113 L CB 1.136 43.096 42.059 -0.165 0.000 1.195 113 L HN 0.453 nan 8.230 nan 0.000 0.428 114 F N 2.263 122.026 119.950 -0.312 0.000 2.427 114 F HA 0.274 4.807 4.527 0.011 0.000 0.346 114 F C 0.511 175.917 175.800 -0.657 0.000 1.120 114 F CA -0.830 56.827 58.000 -0.573 0.000 1.033 114 F CB 1.461 39.918 39.000 -0.905 0.000 1.126 114 F HN 0.539 nan 8.300 nan 0.000 0.462 115 N N 3.745 122.227 118.700 -0.363 0.000 2.527 115 N HA 0.199 4.945 4.740 0.010 0.000 0.236 115 N C -0.342 174.931 175.510 -0.394 0.000 0.999 115 N CA -0.457 52.417 53.050 -0.293 0.000 0.935 115 N CB 0.473 38.907 38.487 -0.088 0.000 1.132 115 N HN 0.469 nan 8.380 nan 0.000 0.511 116 F N 1.718 121.516 119.950 -0.252 0.000 2.732 116 F HA 0.302 4.835 4.527 0.009 0.000 0.303 116 F C 1.749 177.127 175.800 -0.704 0.000 1.110 116 F CA -0.489 57.129 58.000 -0.637 0.000 1.355 116 F CB -0.090 38.211 39.000 -1.166 0.000 1.081 116 F HN 0.368 nan 8.300 nan 0.000 0.565 117 G N -0.215 108.524 108.800 -0.102 0.000 2.634 117 G HA2 0.148 4.114 3.960 0.010 0.000 0.255 117 G HA3 0.148 4.114 3.960 0.010 0.000 0.255 117 G C 0.871 175.803 174.900 0.054 0.000 1.205 117 G CA -0.413 44.740 45.100 0.087 0.000 0.884 117 G HN 0.074 nan 8.290 nan 0.000 0.549 118 K N -0.665 119.798 120.400 0.104 0.000 2.426 118 K HA 0.206 4.532 4.320 0.010 0.000 0.193 118 K C 0.492 177.134 176.600 0.070 0.000 1.028 118 K CA 0.600 56.932 56.287 0.075 0.000 1.047 118 K CB 0.442 32.993 32.500 0.085 0.000 0.821 118 K HN 0.641 nan 8.250 nan 0.000 0.513 119 E N 0.376 120.631 120.200 0.091 0.000 2.445 119 E HA 0.294 4.650 4.350 0.010 0.000 0.273 119 E C -1.112 175.547 176.600 0.097 0.000 0.961 119 E CA -1.126 55.324 56.400 0.082 0.000 0.807 119 E CB 1.057 30.808 29.700 0.085 0.000 1.362 119 E HN 0.182 nan 8.360 nan 0.000 0.453 120 K N 0.681 121.129 120.400 0.080 0.000 2.440 120 K HA 0.148 4.474 4.320 0.010 0.000 0.270 120 K C -0.566 176.122 176.600 0.147 0.000 0.980 120 K CA -0.141 56.200 56.287 0.090 0.000 0.953 120 K CB 0.419 32.948 32.500 0.048 0.000 0.925 120 K HN 0.378 nan 8.250 nan 0.000 0.497 121 F N 1.098 121.041 119.950 -0.011 0.000 2.467 121 F HA 0.216 4.749 4.527 0.010 0.000 0.336 121 F C -0.598 175.188 175.800 -0.023 0.000 1.123 121 F CA -0.841 57.136 58.000 -0.038 0.000 0.964 121 F CB 1.670 40.647 39.000 -0.038 0.000 1.136 121 F HN 0.503 nan 8.300 nan 0.000 0.447 122 E N 5.852 125.588 120.200 -0.773 0.000 2.089 122 E HA 0.236 4.592 4.350 0.010 0.000 0.284 122 E C -0.771 175.421 176.600 -0.680 0.000 1.023 122 E CA -0.389 55.694 56.400 -0.529 0.000 0.819 122 E CB 1.840 31.331 29.700 -0.348 0.000 1.076 122 E HN 0.336 nan 8.360 nan 0.000 0.396 123 V N 3.721 123.494 119.914 -0.235 0.000 2.461 123 V HA 0.159 4.285 4.120 0.010 0.000 0.275 123 V C 0.426 176.523 176.094 0.005 0.000 1.047 123 V CA -0.411 61.873 62.300 -0.027 0.000 0.955 123 V CB 1.061 33.022 31.823 0.231 0.000 0.988 123 V HN 0.441 nan 8.190 nan 0.000 0.471 124 K N 3.599 123.990 120.400 -0.016 0.000 2.156 124 K HA 0.342 4.668 4.320 0.010 0.000 0.254 124 K C 0.099 176.723 176.600 0.040 0.000 0.950 124 K CA -0.725 55.559 56.287 -0.005 0.000 0.849 124 K CB 0.953 33.432 32.500 -0.034 0.000 1.100 124 K HN 0.520 nan 8.250 nan 0.000 0.434 125 K N 1.808 122.215 120.400 0.011 0.000 2.504 125 K HA -0.061 4.265 4.320 0.010 0.000 0.278 125 K C 0.428 177.053 176.600 0.041 0.000 1.025 125 K CA 1.751 58.037 56.287 -0.003 0.000 1.093 125 K CB -0.102 32.346 32.500 -0.087 0.000 0.873 125 K HN 0.836 nan 8.250 nan 0.000 0.483 126 G N 3.609 112.469 108.800 0.100 0.000 2.175 126 G HA2 -0.207 3.759 3.960 0.010 0.000 0.244 126 G HA3 -0.207 3.759 3.960 0.010 0.000 0.244 126 G C -0.318 174.729 174.900 0.244 0.000 0.982 126 G CA 0.248 45.465 45.100 0.194 0.000 0.641 126 G HN 0.682 nan 8.290 nan 0.000 0.527 127 D N 0.666 121.146 120.400 0.132 0.000 2.350 127 D HA 0.406 5.052 4.640 0.010 0.000 0.249 127 D C 0.936 177.220 176.300 -0.027 0.000 1.119 127 D CA -0.097 53.939 54.000 0.060 0.000 0.886 127 D CB 0.526 41.360 40.800 0.056 0.000 1.195 127 D HN 0.306 nan 8.370 nan 0.000 0.437 128 R N 2.287 122.679 120.500 -0.181 0.000 2.248 128 R HA 0.156 4.502 4.340 0.010 0.000 0.337 128 R C 0.531 176.757 176.300 -0.123 0.000 1.085 128 R CA -0.182 55.717 56.100 -0.335 0.000 0.934 128 R CB 0.217 30.233 30.300 -0.473 0.000 1.034 128 R HN 0.412 nan 8.270 nan 0.000 0.465 129 I N -1.029 119.497 120.570 -0.074 0.000 4.154 129 I HA 0.464 4.640 4.170 0.010 0.000 0.334 129 I C 0.234 176.325 176.117 -0.043 0.000 1.371 129 I CA -0.338 60.958 61.300 -0.006 0.000 1.110 129 I CB 0.728 38.764 38.000 0.060 0.000 1.085 129 I HN 0.424 nan 8.210 nan 0.000 0.398 130 A N 0.861 123.641 122.820 -0.066 0.000 2.438 130 A HA 0.807 5.133 4.320 0.010 0.000 0.301 130 A C -1.759 175.787 177.584 -0.064 0.000 1.101 130 A CA -0.520 51.479 52.037 -0.065 0.000 0.621 130 A CB 0.807 19.769 19.000 -0.063 0.000 1.350 130 A HN 0.372 nan 8.150 nan 0.000 0.496 131 Q N -0.380 119.391 119.800 -0.048 0.000 2.416 131 Q HA 0.761 5.107 4.340 0.010 0.000 0.281 131 Q C -1.982 174.009 176.000 -0.015 0.000 1.067 131 Q CA -0.837 54.947 55.803 -0.031 0.000 0.809 131 Q CB 2.013 30.725 28.738 -0.043 0.000 1.418 131 Q HN 1.006 nan 8.270 nan 0.000 0.411 132 L N 2.605 123.841 121.223 0.021 0.000 2.298 132 L HA 0.568 4.914 4.340 0.010 0.000 0.284 132 L C -1.508 175.373 176.870 0.018 0.000 1.013 132 L CA -0.467 54.384 54.840 0.019 0.000 0.824 132 L CB 1.264 43.348 42.059 0.042 0.000 1.221 132 L HN 0.712 nan 8.230 nan 0.000 0.418 133 I N 4.437 124.975 120.570 -0.053 0.000 2.412 133 I HA 0.243 4.419 4.170 0.010 0.000 0.296 133 I C -0.254 175.773 176.117 -0.150 0.000 0.987 133 I CA -0.569 60.678 61.300 -0.088 0.000 1.180 133 I CB 1.669 39.599 38.000 -0.117 0.000 1.340 133 I HN 0.596 nan 8.210 nan 0.000 0.455 134 C N 6.992 126.232 119.300 -0.101 0.000 2.210 134 C HA 0.195 4.661 4.460 0.010 0.000 0.377 134 C C 0.472 175.354 174.990 -0.179 0.000 1.037 134 C CA -0.532 58.416 59.018 -0.117 0.000 1.405 134 C CB -1.567 26.163 27.740 -0.017 0.000 1.802 134 C HN 0.577 nan 8.230 nan 0.000 0.495 135 E N 4.177 124.164 120.200 -0.354 0.000 2.223 135 E HA 0.178 4.534 4.350 0.010 0.000 0.282 135 E C 0.005 176.499 176.600 -0.177 0.000 1.046 135 E CA 0.039 56.246 56.400 -0.322 0.000 0.857 135 E CB 0.863 30.221 29.700 -0.569 0.000 1.055 135 E HN 0.677 nan 8.360 nan 0.000 0.409 136 R N 2.765 123.195 120.500 -0.117 0.000 2.438 136 R HA 0.427 4.773 4.340 0.010 0.000 0.287 136 R C 0.520 176.734 176.300 -0.145 0.000 1.077 136 R CA -0.074 55.965 56.100 -0.101 0.000 1.034 136 R CB 0.350 30.582 30.300 -0.112 0.000 0.993 136 R HN 0.505 nan 8.270 nan 0.000 0.459 137 I N -1.643 118.832 120.570 -0.158 0.000 2.969 137 I HA 0.511 4.687 4.170 0.010 0.000 0.307 137 I C -0.875 175.068 176.117 -0.289 0.000 1.149 137 I CA -1.214 59.930 61.300 -0.259 0.000 1.008 137 I CB 1.846 39.722 38.000 -0.206 0.000 1.232 137 I HN 0.315 nan 8.210 nan 0.000 0.435 138 F N 1.574 121.425 119.950 -0.164 0.000 2.377 138 F HA 0.429 4.953 4.527 -0.004 0.000 0.328 138 F C -0.657 174.986 175.800 -0.262 0.000 1.094 138 F CA -0.610 57.321 58.000 -0.115 0.000 1.093 138 F CB 1.192 40.169 39.000 -0.039 0.000 1.214 138 F HN 0.361 nan 8.300 nan 0.000 0.518 139 Y N 2.140 122.585 120.300 0.241 0.000 2.836 139 Y HA 0.280 4.848 4.550 0.030 0.000 0.359 139 Y C -1.833 174.116 175.900 0.082 0.000 1.060 139 Y CA -2.124 56.051 58.100 0.126 0.000 1.161 139 Y CB -0.683 37.832 38.460 0.091 0.000 1.225 139 Y HN 0.297 nan 8.280 nan 0.000 0.621 140 P HA 0.152 nan 4.420 nan 0.000 0.276 140 P C -0.489 176.854 177.300 0.072 0.000 1.244 140 P CA -0.413 62.731 63.100 0.073 0.000 0.801 140 P CB 1.060 32.777 31.700 0.029 0.000 1.006 141 E N 0.807 121.029 120.200 0.038 0.000 2.289 141 E HA 0.258 4.614 4.350 0.010 0.000 0.278 141 E C -0.013 176.600 176.600 0.022 0.000 1.032 141 E CA -0.902 55.517 56.400 0.031 0.000 0.854 141 E CB 0.559 30.270 29.700 0.018 0.000 1.046 141 E HN 0.490 nan 8.360 nan 0.000 0.409 142 I N 1.741 122.326 120.570 0.025 0.000 2.496 142 I HA 0.229 4.405 4.170 0.010 0.000 0.285 142 I C 0.268 176.392 176.117 0.013 0.000 1.080 142 I CA 0.377 61.689 61.300 0.019 0.000 1.404 142 I CB 0.623 38.636 38.000 0.022 0.000 1.403 142 I HN 0.854 nan 8.210 nan 0.000 0.539 143 E N 7.039 127.244 120.200 0.009 0.000 2.260 143 E HA 0.238 4.594 4.350 0.010 0.000 0.266 143 E C -1.108 175.496 176.600 0.006 0.000 0.887 143 E CA -0.711 55.692 56.400 0.006 0.000 0.777 143 E CB 1.002 30.703 29.700 0.001 0.000 1.205 143 E HN 0.647 nan 8.360 nan 0.000 0.414 144 E N 3.361 123.565 120.200 0.006 0.000 2.360 144 E HA 0.265 4.622 4.350 0.010 0.000 0.269 144 E C -0.584 176.019 176.600 0.004 0.000 1.022 144 E CA -0.486 55.917 56.400 0.006 0.000 0.887 144 E CB 1.052 30.755 29.700 0.006 0.000 0.990 144 E HN 0.379 nan 8.360 nan 0.000 0.426 145 V N 0.218 120.134 119.914 0.004 0.000 3.001 145 V HA 0.478 4.604 4.120 0.010 0.000 0.314 145 V C 0.954 177.051 176.094 0.004 0.000 1.099 145 V CA 0.030 62.332 62.300 0.003 0.000 0.989 145 V CB 0.852 32.677 31.823 0.003 0.000 1.040 145 V HN 0.819 nan 8.190 nan 0.000 0.434 146 Q N 1.276 121.078 119.800 0.004 0.000 2.124 146 Q HA 0.481 4.827 4.340 0.010 0.000 0.202 146 Q C 1.096 177.098 176.000 0.004 0.000 0.977 146 Q CA 2.043 57.848 55.803 0.004 0.000 0.850 146 Q CB -0.374 28.365 28.738 0.003 0.000 0.901 146 Q HN 2.426 nan 8.270 nan 0.000 0.429 147 A N -1.051 121.771 122.820 0.004 0.000 2.517 147 A HA 0.617 4.944 4.320 0.010 0.000 0.297 147 A C -1.359 176.228 177.584 0.005 0.000 1.050 147 A CA -0.628 51.412 52.037 0.005 0.000 0.694 147 A CB 1.282 20.285 19.000 0.004 0.000 1.277 147 A HN 0.285 nan 8.150 nan 0.000 0.400 148 L N 2.135 123.362 121.223 0.006 0.000 2.421 148 L HA 0.380 4.726 4.340 0.010 0.000 0.263 148 L C 0.471 177.345 176.870 0.006 0.000 1.122 148 L CA -0.111 54.733 54.840 0.006 0.000 0.804 148 L CB 0.769 42.833 42.059 0.008 0.000 1.150 148 L HN 0.849 nan 8.230 nan 0.000 0.457 149 D N -0.586 119.817 120.400 0.005 0.000 2.382 149 D HA -0.040 4.606 4.640 0.010 0.000 0.240 149 D C -0.339 175.964 176.300 0.006 0.000 1.146 149 D CA -0.233 53.770 54.000 0.005 0.000 0.897 149 D CB 0.501 41.304 40.800 0.004 0.000 1.197 149 D HN 0.325 nan 8.370 nan 0.000 0.432 150 D N -1.130 119.274 120.400 0.006 0.000 2.283 150 D HA 0.520 5.166 4.640 0.010 0.000 0.248 150 D C -0.314 175.990 176.300 0.007 0.000 1.072 150 D CA -0.272 53.732 54.000 0.007 0.000 0.929 150 D CB 1.205 42.008 40.800 0.006 0.000 1.182 150 D HN 0.653 nan 8.370 nan 0.000 0.433 151 T N -0.927 113.631 114.554 0.007 0.000 2.883 151 T HA 0.408 4.765 4.350 0.010 0.000 0.296 151 T C 0.918 175.622 174.700 0.007 0.000 1.117 151 T CA -0.746 61.358 62.100 0.007 0.000 1.006 151 T CB 1.657 70.529 68.868 0.007 0.000 1.191 151 T HN 0.401 nan 8.240 nan 0.000 0.508 152 E N 0.003 120.206 120.200 0.005 0.000 2.072 152 E HA -0.112 4.244 4.350 0.010 0.000 0.191 152 E C 2.244 178.848 176.600 0.006 0.000 0.985 152 E CA 0.836 57.239 56.400 0.005 0.000 0.801 152 E CB -0.053 29.649 29.700 0.004 0.000 0.750 152 E HN 0.633 nan 8.360 nan 0.000 0.452 153 R N 0.643 121.146 120.500 0.005 0.000 2.103 153 R HA -0.160 4.186 4.340 0.010 0.000 0.242 153 R C 1.407 177.713 176.300 0.011 0.000 1.142 153 R CA 1.541 57.645 56.100 0.006 0.000 0.960 153 R CB -0.500 29.801 30.300 0.002 0.000 0.858 153 R HN 0.236 nan 8.270 nan 0.000 0.439 154 G N -0.533 108.273 108.800 0.012 0.000 2.622 154 G HA2 -0.391 3.575 3.960 0.010 0.000 0.307 154 G HA3 -0.391 3.575 3.960 0.010 0.000 0.307 154 G C 0.498 175.411 174.900 0.022 0.000 1.226 154 G CA 0.567 45.676 45.100 0.015 0.000 0.997 154 G HN 0.426 nan 8.290 nan 0.000 0.551 155 S N 1.859 117.575 115.700 0.027 0.000 2.634 155 S HA 0.434 4.910 4.470 0.010 0.000 0.221 155 S C 1.180 175.813 174.600 0.055 0.000 0.952 155 S CA 0.713 58.938 58.200 0.041 0.000 0.930 155 S CB 0.226 63.450 63.200 0.038 0.000 0.780 155 S HN 1.305 nan 8.310 nan 0.000 0.498 156 G N 1.014 109.839 108.800 0.042 0.000 2.313 156 G HA2 0.493 4.459 3.960 0.010 0.000 0.250 156 G HA3 0.493 4.459 3.960 0.010 0.000 0.250 156 G C 0.130 175.060 174.900 0.050 0.000 1.281 156 G CA 0.131 45.259 45.100 0.046 0.000 0.917 156 G HN 0.437 nan 8.290 nan 0.000 0.501 157 G N 0.014 108.870 108.800 0.093 0.000 2.600 157 G HA2 0.548 4.514 3.960 0.010 0.000 0.293 157 G HA3 0.548 4.514 3.960 0.010 0.000 0.293 157 G C -0.362 174.636 174.900 0.163 0.000 1.408 157 G CA -0.839 44.300 45.100 0.065 0.000 0.782 157 G HN 0.824 nan 8.290 nan 0.000 0.482 158 F N -0.205 119.744 119.950 -0.001 0.000 3.027 158 F HA -0.101 4.433 4.527 0.010 0.000 0.276 158 F C 1.781 177.580 175.800 -0.003 0.000 0.967 158 F CA 1.807 59.806 58.000 -0.002 0.000 0.929 158 F CB -1.124 37.874 39.000 -0.002 0.000 0.873 158 F HN 2.091 nan 8.300 nan 0.000 0.787 159 G N -0.957 107.885 108.800 0.070 0.000 2.157 159 G HA2 -0.284 3.682 3.960 0.010 0.000 0.239 159 G HA3 -0.284 3.682 3.960 0.010 0.000 0.239 159 G C 1.060 175.984 174.900 0.041 0.000 0.982 159 G CA 0.685 45.814 45.100 0.048 0.000 0.650 159 G HN 1.297 nan 8.290 nan 0.000 0.527 160 S N -0.036 115.692 115.700 0.047 0.000 2.419 160 S HA -0.130 4.346 4.470 0.010 0.000 0.235 160 S C 2.260 176.871 174.600 0.020 0.000 1.019 160 S CA 2.391 60.614 58.200 0.038 0.000 0.982 160 S CB -0.709 62.517 63.200 0.042 0.000 0.789 160 S HN 1.592 nan 8.310 nan 0.000 0.490 161 T N -2.128 112.432 114.554 0.010 0.000 3.129 161 T HA 0.516 4.872 4.350 0.010 0.000 0.251 161 T C 1.162 175.864 174.700 0.003 0.000 1.117 161 T CA 0.399 62.501 62.100 0.003 0.000 1.034 161 T CB -0.563 68.302 68.868 -0.005 0.000 0.968 161 T HN 1.374 nan 8.240 nan 0.000 0.526 162 G N 0.363 109.168 108.800 0.007 0.000 2.566 162 G HA2 -0.093 3.873 3.960 0.010 0.000 0.599 162 G HA3 -0.093 3.873 3.960 0.010 0.000 0.599 162 G C 0.159 175.061 174.900 0.004 0.000 1.292 162 G CA -0.224 44.880 45.100 0.006 0.000 0.922 162 G HN 0.170 nan 8.290 nan 0.000 0.514 163 K N 0.056 120.458 120.400 0.003 0.000 2.348 163 K HA 0.290 4.616 4.320 0.010 0.000 0.194 163 K C 0.815 177.413 176.600 -0.003 0.000 1.052 163 K CA 1.690 57.977 56.287 0.001 0.000 1.004 163 K CB 0.238 32.739 32.500 0.002 0.000 0.873 163 K HN 1.220 nan 8.250 nan 0.000 0.523 164 N N 0.000 118.698 118.700 -0.003 0.000 1.763 164 N HA 0.000 4.746 4.740 0.010 0.000 0.220 164 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 164 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667