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 1fb0_1_A DATA FIRST_RESID 8 DATA SEQUENCE EVQDVNDSSW KEFVLESEVP VMVDFWAPWC GPCKLIAPVI DELAKEYSGK DATA SEQUENCE IAVYKLNTDE APGIATQYNI RSIPTVLFFK NGERKESIIG AVPKSTLTDS DATA SEQUENCE IEKYL 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.548 176.600 -0.087 0.000 1.382 8 E CA 0.000 56.357 56.400 -0.072 0.000 0.976 8 E CB 0.000 29.667 29.700 -0.056 0.000 0.812 9 V N 2.590 122.445 119.914 -0.098 0.000 3.411 9 V HA -0.223 3.895 4.120 -0.003 0.000 0.484 9 V C 0.089 176.139 176.094 -0.074 0.000 0.682 9 V CA 1.103 63.332 62.300 -0.118 0.000 2.023 9 V CB -0.836 30.914 31.823 -0.122 0.000 2.468 9 V HN 0.462 nan 8.190 nan 0.000 0.502 10 Q N 3.312 123.061 119.800 -0.086 0.000 2.364 10 Q HA 0.276 4.614 4.340 -0.003 0.000 0.267 10 Q C -0.068 176.041 176.000 0.183 0.000 0.999 10 Q CA -0.307 55.513 55.803 0.029 0.000 0.886 10 Q CB 0.799 29.526 28.738 -0.019 0.000 1.243 10 Q HN 0.721 nan 8.270 nan 0.000 0.415 11 D N 2.072 122.592 120.400 0.201 0.000 2.302 11 D HA 0.303 4.941 4.640 -0.003 0.000 0.248 11 D C -1.095 175.385 176.300 0.300 0.000 1.094 11 D CA -0.127 54.016 54.000 0.237 0.000 0.897 11 D CB 1.642 42.559 40.800 0.195 0.000 1.200 11 D HN 0.289 nan 8.370 nan 0.000 0.429 12 V N 2.109 122.168 119.914 0.242 0.000 2.823 12 V HA 0.620 4.739 4.120 -0.003 0.000 0.312 12 V C -1.063 175.104 176.094 0.122 0.000 1.072 12 V CA -0.512 61.902 62.300 0.189 0.000 0.937 12 V CB 1.958 33.820 31.823 0.064 0.000 1.013 12 V HN 0.807 nan 8.190 nan 0.000 0.430 13 N N 2.422 121.165 118.700 0.072 0.000 3.229 13 N HA 0.460 5.199 4.740 -0.003 0.000 0.315 13 N C 0.147 175.673 175.510 0.026 0.000 1.520 13 N CA -0.454 52.614 53.050 0.029 0.000 0.769 13 N CB 0.428 38.916 38.487 0.002 0.000 1.766 13 N HN 0.342 nan 8.380 nan 0.000 0.618 14 D N -0.407 119.978 120.400 -0.026 0.000 2.190 14 D HA -0.090 4.548 4.640 -0.003 0.000 0.200 14 D C 1.033 177.323 176.300 -0.017 0.000 0.992 14 D CA 1.592 55.569 54.000 -0.039 0.000 0.854 14 D CB -0.282 40.483 40.800 -0.059 0.000 0.936 14 D HN 0.509 nan 8.370 nan 0.000 0.462 15 S N -0.571 115.102 115.700 -0.044 0.000 2.446 15 S HA -0.033 4.435 4.470 -0.003 0.000 0.225 15 S C 1.864 176.375 174.600 -0.149 0.000 1.016 15 S CA 0.732 58.888 58.200 -0.074 0.000 0.943 15 S CB 0.169 63.324 63.200 -0.074 0.000 0.786 15 S HN 0.355 nan 8.310 nan 0.000 0.508 16 S N -0.195 115.370 115.700 -0.224 0.000 2.540 16 S HA 0.112 4.581 4.470 -0.003 0.000 0.218 16 S C 1.273 175.594 174.600 -0.466 0.000 0.977 16 S CA -0.633 57.235 58.200 -0.552 0.000 0.918 16 S CB -0.452 62.176 63.200 -0.954 0.000 0.806 16 S HN 0.687 nan 8.310 nan 0.000 0.496 17 W N 3.148 124.242 121.300 -0.342 0.000 2.315 17 W HA -0.188 4.470 4.660 -0.002 0.000 0.323 17 W C 1.576 177.956 176.519 -0.231 0.000 1.233 17 W CA 1.756 58.942 57.345 -0.266 0.000 1.267 17 W CB -0.399 28.965 29.460 -0.159 0.000 1.160 17 W HN 0.333 nan 8.180 nan 0.000 0.474 18 K N -0.101 120.289 120.400 -0.016 0.000 2.113 18 K HA -0.271 4.048 4.320 -0.003 0.000 0.208 18 K C 2.047 178.544 176.600 -0.171 0.000 1.047 18 K CA 2.094 58.333 56.287 -0.081 0.000 0.928 18 K CB -0.433 32.073 32.500 0.010 0.000 0.716 18 K HN 0.268 nan 8.250 nan 0.000 0.446 19 E N -0.300 119.784 120.200 -0.193 0.000 2.051 19 E HA -0.111 4.238 4.350 -0.003 0.000 0.189 19 E C 1.714 178.308 176.600 -0.009 0.000 0.979 19 E CA 0.718 57.046 56.400 -0.120 0.000 0.803 19 E CB 0.108 29.718 29.700 -0.151 0.000 0.761 19 E HN 0.113 nan 8.360 nan 0.000 0.451 20 F N 0.166 119.920 119.950 -0.327 0.000 2.163 20 F HA -0.059 4.466 4.527 -0.003 0.000 0.297 20 F C 2.151 177.597 175.800 -0.589 0.000 1.094 20 F CA 0.574 58.302 58.000 -0.454 0.000 1.290 20 F CB -0.693 37.837 39.000 -0.783 0.000 1.017 20 F HN -0.011 nan 8.300 nan 0.000 0.483 21 V N -0.417 119.105 119.914 -0.653 0.000 2.490 21 V HA -0.083 4.035 4.120 -0.003 0.000 0.238 21 V C 2.334 178.090 176.094 -0.564 0.000 1.056 21 V CA 0.727 62.521 62.300 -0.844 0.000 1.075 21 V CB -0.655 30.061 31.823 -1.846 0.000 0.746 21 V HN 0.121 nan 8.190 nan 0.000 0.479 22 L N -0.010 120.886 121.223 -0.544 0.000 2.275 22 L HA -0.069 4.269 4.340 -0.003 0.000 0.215 22 L C 1.930 178.737 176.870 -0.105 0.000 1.119 22 L CA 1.435 56.132 54.840 -0.240 0.000 0.790 22 L CB -0.396 41.589 42.059 -0.124 0.000 0.919 22 L HN 0.426 nan 8.230 nan 0.000 0.443 23 E N -0.743 119.395 120.200 -0.103 0.000 2.476 23 E HA 0.056 4.405 4.350 -0.003 0.000 0.196 23 E C 0.576 177.166 176.600 -0.017 0.000 1.029 23 E CA -0.273 56.105 56.400 -0.037 0.000 0.896 23 E CB 0.623 30.310 29.700 -0.022 0.000 1.012 23 E HN 0.123 nan 8.360 nan 0.000 0.475 24 S N 1.197 116.879 115.700 -0.031 0.000 2.549 24 S HA -0.031 4.438 4.470 -0.003 0.000 0.286 24 S C 1.095 175.704 174.600 0.015 0.000 1.314 24 S CA -0.154 58.048 58.200 0.004 0.000 1.062 24 S CB 0.591 63.798 63.200 0.011 0.000 0.865 24 S HN 0.123 nan 8.310 nan 0.000 0.498 25 E N 2.443 122.656 120.200 0.021 0.000 2.478 25 E HA 0.132 4.480 4.350 -0.003 0.000 0.194 25 E C 0.189 176.807 176.600 0.031 0.000 1.045 25 E CA 0.212 56.627 56.400 0.024 0.000 0.868 25 E CB 0.352 30.064 29.700 0.021 0.000 0.885 25 E HN 0.348 nan 8.360 nan 0.000 0.505 26 V N 1.239 121.173 119.914 0.033 0.000 3.001 26 V HA 0.313 4.431 4.120 -0.003 0.000 0.314 26 V C -2.492 173.633 176.094 0.052 0.000 1.099 26 V CA -2.648 59.678 62.300 0.042 0.000 0.989 26 V CB 2.334 34.178 31.823 0.035 0.000 1.040 26 V HN -0.125 nan 8.190 nan 0.000 0.434 27 P HA 0.144 nan 4.420 nan 0.000 0.266 27 P C -1.365 175.985 177.300 0.083 0.000 1.195 27 P CA 0.292 63.438 63.100 0.077 0.000 0.768 27 P CB 0.393 32.168 31.700 0.124 0.000 0.838 28 V N 4.189 124.165 119.914 0.103 0.000 2.604 28 V HA 0.492 4.611 4.120 -0.003 0.000 0.305 28 V C -0.065 176.083 176.094 0.091 0.000 1.043 28 V CA -0.549 61.816 62.300 0.108 0.000 0.888 28 V CB 1.795 33.686 31.823 0.112 0.000 0.995 28 V HN 0.545 nan 8.190 nan 0.000 0.429 29 M N 5.123 124.713 119.600 -0.018 0.000 2.181 29 M HA 0.665 5.143 4.480 -0.003 0.000 0.323 29 M C -1.828 174.431 176.300 -0.067 0.000 1.004 29 M CA -0.466 54.685 55.300 -0.249 0.000 0.941 29 M CB 1.570 33.958 32.600 -0.354 0.000 1.579 29 M HN 0.489 nan 8.290 nan 0.000 0.427 30 V N 3.909 123.838 119.914 0.026 0.000 2.448 30 V HA 0.334 4.452 4.120 -0.003 0.000 0.295 30 V C -0.728 175.486 176.094 0.201 0.000 1.025 30 V CA -0.683 61.726 62.300 0.183 0.000 0.859 30 V CB 1.772 33.823 31.823 0.380 0.000 0.988 30 V HN 0.760 nan 8.190 nan 0.000 0.431 31 D N 3.799 124.279 120.400 0.133 0.000 2.359 31 D HA 0.374 5.012 4.640 -0.003 0.000 0.230 31 D C -0.893 175.550 176.300 0.238 0.000 1.118 31 D CA -0.213 53.891 54.000 0.174 0.000 0.844 31 D CB 0.634 41.472 40.800 0.064 0.000 1.059 31 D HN 0.212 nan 8.370 nan 0.000 0.493 32 F N 5.119 125.180 119.950 0.184 0.000 2.411 32 F HA 0.454 4.979 4.527 -0.003 0.000 0.350 32 F C 0.223 176.153 175.800 0.216 0.000 1.114 32 F CA -0.450 57.660 58.000 0.183 0.000 1.135 32 F CB 0.632 39.692 39.000 0.101 0.000 1.120 32 F HN 0.323 nan 8.300 nan 0.000 0.495 33 W N 2.175 123.494 121.300 0.032 0.000 3.003 33 W HA 0.883 5.541 4.660 -0.002 0.000 0.362 33 W C -2.080 174.335 176.519 -0.174 0.000 1.213 33 W CA -1.908 55.385 57.345 -0.086 0.000 1.157 33 W CB 1.316 30.721 29.460 -0.092 0.000 1.493 33 W HN 0.716 nan 8.180 nan 0.000 0.589 34 A N 0.936 123.434 122.820 -0.538 0.000 2.589 34 A HA 0.619 4.937 4.320 -0.003 0.000 0.296 34 A C -2.411 174.800 177.584 -0.622 0.000 1.062 34 A CA -1.089 50.373 52.037 -0.959 0.000 0.686 34 A CB 1.461 19.791 19.000 -1.116 0.000 1.282 34 A HN 0.229 nan 8.150 nan 0.000 0.404 35 P HA -0.147 nan 4.420 nan 0.000 0.216 35 P C 1.285 178.579 177.300 -0.010 0.000 1.150 35 P CA 1.870 64.961 63.100 -0.015 0.000 0.843 35 P CB -0.029 31.698 31.700 0.044 0.000 0.787 36 W N -2.208 119.116 121.300 0.040 0.000 3.077 36 W HA 0.183 4.842 4.660 -0.002 0.000 0.245 36 W C -0.249 176.305 176.519 0.058 0.000 1.316 36 W CA -0.345 57.025 57.345 0.041 0.000 1.537 36 W CB -1.270 28.197 29.460 0.012 0.000 1.131 36 W HN -0.071 nan 8.180 nan 0.000 0.695 37 C N 3.697 122.787 119.300 -0.349 0.000 2.200 37 C HA 0.543 5.001 4.460 -0.003 0.000 0.328 37 C C 2.211 177.180 174.990 -0.035 0.000 1.148 37 C CA 0.345 59.228 59.018 -0.225 0.000 1.624 37 C CB -0.390 26.996 27.740 -0.590 0.000 2.167 37 C HN 0.499 nan 8.230 nan 0.000 0.484 38 G N 6.464 115.298 108.800 0.057 0.000 2.586 38 G HA2 -0.183 3.776 3.960 -0.003 0.000 0.218 38 G HA3 -0.183 3.776 3.960 -0.003 0.000 0.218 38 G C -0.536 174.384 174.900 0.034 0.000 1.216 38 G CA 1.261 46.394 45.100 0.054 0.000 0.786 38 G HN 0.622 nan 8.290 nan 0.000 0.583 39 P HA -0.076 nan 4.420 nan 0.000 0.218 39 P C 1.798 179.110 177.300 0.020 0.000 1.146 39 P CA 0.943 64.060 63.100 0.029 0.000 0.820 39 P CB -0.177 31.546 31.700 0.037 0.000 0.778 40 C N -0.623 118.687 119.300 0.016 0.000 2.422 40 C HA -0.123 4.336 4.460 -0.003 0.000 0.279 40 C C 2.356 177.341 174.990 -0.009 0.000 1.305 40 C CA 0.897 59.931 59.018 0.028 0.000 1.757 40 C CB -1.328 26.462 27.740 0.083 0.000 1.962 40 C HN 0.333 nan 8.230 nan 0.000 0.499 41 K N 0.148 120.542 120.400 -0.009 0.000 2.211 41 K HA -0.095 4.223 4.320 -0.003 0.000 0.203 41 K C 1.635 178.213 176.600 -0.036 0.000 1.050 41 K CA 0.865 57.131 56.287 -0.036 0.000 0.945 41 K CB -0.222 32.270 32.500 -0.013 0.000 0.732 41 K HN 0.292 nan 8.250 nan 0.000 0.451 42 L N 0.976 122.190 121.223 -0.015 0.000 2.291 42 L HA -0.049 4.290 4.340 -0.003 0.000 0.214 42 L C 1.907 178.769 176.870 -0.014 0.000 1.120 42 L CA 1.329 56.163 54.840 -0.009 0.000 0.799 42 L CB -0.134 41.928 42.059 0.005 0.000 0.925 42 L HN 0.223 nan 8.230 nan 0.000 0.446 43 I N -5.448 115.111 120.570 -0.019 0.000 3.941 43 I HA 0.273 4.441 4.170 -0.003 0.000 0.321 43 I C 2.140 178.227 176.117 -0.050 0.000 1.284 43 I CA 0.612 61.901 61.300 -0.019 0.000 1.226 43 I CB -0.432 37.569 38.000 0.002 0.000 1.045 43 I HN -0.043 nan 8.210 nan 0.000 0.420 44 A N 2.644 125.411 122.820 -0.088 0.000 1.917 44 A HA -0.052 4.266 4.320 -0.003 0.000 0.219 44 A C 0.141 177.660 177.584 -0.108 0.000 1.182 44 A CA 1.975 53.925 52.037 -0.145 0.000 0.633 44 A CB -1.898 16.978 19.000 -0.206 0.000 0.819 44 A HN 0.406 nan 8.150 nan 0.000 0.448 45 P HA -0.062 nan 4.420 nan 0.000 0.217 45 P C 1.573 178.850 177.300 -0.038 0.000 1.151 45 P CA 1.118 64.185 63.100 -0.055 0.000 0.828 45 P CB -0.089 31.587 31.700 -0.040 0.000 0.788 46 V N -0.034 119.864 119.914 -0.027 0.000 2.358 46 V HA -0.201 3.917 4.120 -0.003 0.000 0.246 46 V C 2.328 178.417 176.094 -0.009 0.000 1.047 46 V CA 1.477 63.773 62.300 -0.006 0.000 1.035 46 V CB -1.099 30.728 31.823 0.007 0.000 0.658 46 V HN 0.031 nan 8.190 nan 0.000 0.452 47 I N 0.372 120.923 120.570 -0.033 0.000 2.226 47 I HA -0.190 3.978 4.170 -0.003 0.000 0.245 47 I C 2.312 178.398 176.117 -0.052 0.000 1.100 47 I CA 1.642 62.915 61.300 -0.045 0.000 1.374 47 I CB -1.330 36.625 38.000 -0.075 0.000 1.057 47 I HN 0.333 nan 8.210 nan 0.000 0.413 48 D N 0.676 121.037 120.400 -0.066 0.000 2.097 48 D HA -0.221 4.418 4.640 -0.003 0.000 0.195 48 D C 2.101 178.379 176.300 -0.036 0.000 0.989 48 D CA 1.359 55.320 54.000 -0.065 0.000 0.827 48 D CB -0.165 40.590 40.800 -0.075 0.000 0.966 48 D HN 0.315 nan 8.370 nan 0.000 0.456 49 E N 0.733 120.921 120.200 -0.020 0.000 2.085 49 E HA -0.115 4.233 4.350 -0.003 0.000 0.194 49 E C 2.190 178.812 176.600 0.036 0.000 0.994 49 E CA 0.802 57.203 56.400 0.000 0.000 0.801 49 E CB -0.456 29.247 29.700 0.005 0.000 0.743 49 E HN 0.251 nan 8.360 nan 0.000 0.453 50 L N -0.249 121.011 121.223 0.062 0.000 2.141 50 L HA -0.080 4.258 4.340 -0.003 0.000 0.209 50 L C 2.463 179.428 176.870 0.158 0.000 1.094 50 L CA 0.903 55.835 54.840 0.153 0.000 0.763 50 L CB -0.517 41.609 42.059 0.113 0.000 0.908 50 L HN 0.248 nan 8.230 nan 0.000 0.437 51 A N 0.483 123.329 122.820 0.044 0.000 1.877 51 A HA -0.220 4.099 4.320 -0.003 0.000 0.216 51 A C 2.306 179.897 177.584 0.013 0.000 1.186 51 A CA 1.696 53.733 52.037 0.001 0.000 0.620 51 A CB -0.305 18.651 19.000 -0.073 0.000 0.822 51 A HN 0.324 nan 8.150 nan 0.000 0.443 52 K N -0.569 119.828 120.400 -0.004 0.000 2.026 52 K HA -0.173 4.146 4.320 -0.003 0.000 0.208 52 K C 2.083 178.672 176.600 -0.018 0.000 1.048 52 K CA 1.487 57.761 56.287 -0.021 0.000 0.929 52 K CB -0.234 32.247 32.500 -0.030 0.000 0.713 52 K HN 0.633 nan 8.250 nan 0.000 0.439 53 E N 0.005 120.200 120.200 -0.007 0.000 2.219 53 E HA -0.189 4.160 4.350 -0.003 0.000 0.198 53 E C 0.351 176.818 176.600 -0.223 0.000 0.998 53 E CA 1.177 57.520 56.400 -0.094 0.000 0.818 53 E CB 0.127 29.798 29.700 -0.049 0.000 0.741 53 E HN 0.352 nan 8.360 nan 0.000 0.477 54 Y N -0.069 120.218 120.300 -0.021 0.000 2.720 54 Y HA 0.269 4.818 4.550 -0.003 0.000 0.268 54 Y C 0.003 175.886 175.900 -0.029 0.000 1.142 54 Y CA -0.534 57.558 58.100 -0.014 0.000 1.193 54 Y CB 0.856 39.319 38.460 0.005 0.000 1.176 54 Y HN -0.179 nan 8.280 nan 0.000 0.542 55 S N 0.262 115.988 115.700 0.043 0.000 2.558 55 S HA 0.265 4.734 4.470 -0.003 0.000 0.288 55 S C 1.400 176.006 174.600 0.010 0.000 1.318 55 S CA 1.091 59.293 58.200 0.004 0.000 1.056 55 S CB 0.451 63.634 63.200 -0.028 0.000 0.853 55 S HN 0.896 nan 8.310 nan 0.000 0.505 56 G N 2.657 111.458 108.800 0.001 0.000 2.245 56 G HA2 -0.309 3.650 3.960 -0.003 0.000 0.264 56 G HA3 -0.309 3.650 3.960 -0.003 0.000 0.264 56 G C 0.772 175.692 174.900 0.034 0.000 0.985 56 G CA 0.826 45.930 45.100 0.006 0.000 0.625 56 G HN 0.632 nan 8.290 nan 0.000 0.536 57 K N -0.413 120.030 120.400 0.072 0.000 2.329 57 K HA 0.471 4.790 4.320 -0.003 0.000 0.198 57 K C 1.109 177.767 176.600 0.096 0.000 1.085 57 K CA 1.066 57.420 56.287 0.111 0.000 0.961 57 K CB 0.605 33.231 32.500 0.211 0.000 0.971 57 K HN 0.735 nan 8.250 nan 0.000 0.502 58 I N -3.032 117.586 120.570 0.080 0.000 2.994 58 I HA 0.616 4.784 4.170 -0.003 0.000 0.306 58 I C -1.588 174.509 176.117 -0.034 0.000 1.195 58 I CA -1.417 59.903 61.300 0.033 0.000 1.001 58 I CB 2.253 40.267 38.000 0.022 0.000 1.244 58 I HN -0.227 nan 8.210 nan 0.000 0.437 59 A N 3.870 126.648 122.820 -0.070 0.000 2.312 59 A HA 0.846 5.164 4.320 -0.003 0.000 0.326 59 A C -0.756 176.644 177.584 -0.306 0.000 1.172 59 A CA -0.613 51.289 52.037 -0.226 0.000 0.821 59 A CB 1.409 20.322 19.000 -0.145 0.000 1.166 59 A HN 0.602 nan 8.150 nan 0.000 0.493 60 V N 2.418 122.006 119.914 -0.544 0.000 2.588 60 V HA 0.581 4.699 4.120 -0.003 0.000 0.304 60 V C -1.223 174.486 176.094 -0.641 0.000 1.042 60 V CA -0.343 61.710 62.300 -0.411 0.000 0.877 60 V CB 1.149 32.834 31.823 -0.231 0.000 0.996 60 V HN 0.860 nan 8.190 nan 0.000 0.425 61 Y N 1.889 122.142 120.300 -0.078 0.000 2.609 61 Y HA 0.668 5.217 4.550 -0.003 0.000 0.342 61 Y C -0.024 175.861 175.900 -0.025 0.000 1.058 61 Y CA -1.149 56.921 58.100 -0.051 0.000 1.055 61 Y CB 2.136 40.574 38.460 -0.036 0.000 1.292 61 Y HN 0.393 nan 8.280 nan 0.000 0.476 62 K N 1.661 122.178 120.400 0.194 0.000 2.316 62 K HA 0.673 4.992 4.320 -0.003 0.000 0.251 62 K C -1.784 174.946 176.600 0.215 0.000 0.934 62 K CA -0.862 55.528 56.287 0.171 0.000 0.802 62 K CB 2.747 35.297 32.500 0.083 0.000 1.171 62 K HN 0.567 nan 8.250 nan 0.000 0.426 63 L N 2.863 124.161 121.223 0.124 0.000 2.406 63 L HA 0.358 4.696 4.340 -0.003 0.000 0.270 63 L C -1.064 175.688 176.870 -0.197 0.000 0.982 63 L CA -0.720 54.061 54.840 -0.098 0.000 0.843 63 L CB 1.280 43.029 42.059 -0.516 0.000 1.225 63 L HN 0.543 nan 8.230 nan 0.000 0.412 64 N N 2.404 120.939 118.700 -0.274 0.000 2.405 64 N HA 0.027 4.766 4.740 -0.003 0.000 0.260 64 N C 1.112 176.387 175.510 -0.392 0.000 1.152 64 N CA 0.505 53.110 53.050 -0.742 0.000 0.948 64 N CB 1.415 39.530 38.487 -0.620 0.000 1.111 64 N HN 0.784 nan 8.380 nan 0.000 0.485 65 T N 0.258 114.620 114.554 -0.320 0.000 2.929 65 T HA -0.106 4.243 4.350 -0.003 0.000 0.271 65 T C 0.934 175.606 174.700 -0.047 0.000 1.085 65 T CA 0.932 62.985 62.100 -0.079 0.000 1.125 65 T CB 0.020 68.927 68.868 0.065 0.000 0.874 65 T HN 0.303 nan 8.240 nan 0.000 0.494 66 D N 1.371 121.711 120.400 -0.100 0.000 2.144 66 D HA -0.044 4.595 4.640 -0.003 0.000 0.199 66 D C 2.217 178.490 176.300 -0.045 0.000 0.984 66 D CA 0.943 54.931 54.000 -0.019 0.000 0.834 66 D CB -0.067 40.716 40.800 -0.028 0.000 0.955 66 D HN 0.472 nan 8.370 nan 0.000 0.465 67 E N -0.727 119.420 120.200 -0.089 0.000 2.460 67 E HA 0.244 4.592 4.350 -0.003 0.000 0.200 67 E C 0.246 176.813 176.600 -0.054 0.000 1.011 67 E CA 0.115 56.478 56.400 -0.061 0.000 0.912 67 E CB 0.958 30.622 29.700 -0.059 0.000 0.953 67 E HN 0.083 nan 8.360 nan 0.000 0.494 68 A N 2.278 125.058 122.820 -0.067 0.000 3.355 68 A HA 0.288 4.606 4.320 -0.003 0.000 0.290 68 A C -1.839 175.714 177.584 -0.051 0.000 0.973 68 A CA -0.911 51.087 52.037 -0.065 0.000 0.933 68 A CB 0.458 19.408 19.000 -0.083 0.000 1.138 68 A HN -0.125 nan 8.150 nan 0.000 0.490 69 P HA -0.118 nan 4.420 nan 0.000 0.222 69 P C 1.666 178.948 177.300 -0.031 0.000 1.147 69 P CA 1.704 64.799 63.100 -0.009 0.000 0.790 69 P CB 0.107 31.802 31.700 -0.008 0.000 0.780 70 G N 1.194 109.958 108.800 -0.060 0.000 2.446 70 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.217 70 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.217 70 G C 1.542 176.365 174.900 -0.130 0.000 1.168 70 G CA 0.604 45.650 45.100 -0.089 0.000 0.771 70 G HN 0.139 nan 8.290 nan 0.000 0.551 71 I N 1.878 122.348 120.570 -0.167 0.000 2.226 71 I HA -0.104 4.064 4.170 -0.003 0.000 0.245 71 I C 3.254 179.367 176.117 -0.008 0.000 1.100 71 I CA 1.135 62.283 61.300 -0.253 0.000 1.374 71 I CB -1.410 36.290 38.000 -0.500 0.000 1.057 71 I HN 0.265 nan 8.210 nan 0.000 0.413 72 A N 0.462 123.334 122.820 0.088 0.000 1.933 72 A HA -0.183 4.136 4.320 -0.003 0.000 0.218 72 A C 2.436 180.033 177.584 0.022 0.000 1.175 72 A CA 2.313 54.424 52.037 0.124 0.000 0.628 72 A CB -1.003 18.078 19.000 0.136 0.000 0.814 72 A HN 0.416 nan 8.150 nan 0.000 0.444 73 T N -0.615 113.924 114.554 -0.025 0.000 2.777 73 T HA -0.161 4.187 4.350 -0.003 0.000 0.266 73 T C 2.074 176.709 174.700 -0.109 0.000 1.040 73 T CA 1.497 63.563 62.100 -0.056 0.000 1.141 73 T CB -0.223 68.607 68.868 -0.062 0.000 0.868 73 T HN 0.671 nan 8.240 nan 0.000 0.444 74 Q N -0.151 119.532 119.800 -0.194 0.000 2.124 74 Q HA -0.133 4.205 4.340 -0.003 0.000 0.202 74 Q C 0.935 176.652 176.000 -0.472 0.000 0.977 74 Q CA 1.528 57.105 55.803 -0.377 0.000 0.850 74 Q CB -0.106 28.286 28.738 -0.578 0.000 0.901 74 Q HN 0.629 nan 8.270 nan 0.000 0.429 75 Y N 0.081 120.361 120.300 -0.033 0.000 2.493 75 Y HA 0.201 4.750 4.550 -0.003 0.000 0.275 75 Y C 0.139 176.010 175.900 -0.048 0.000 1.183 75 Y CA -0.066 58.031 58.100 -0.005 0.000 1.258 75 Y CB 0.159 38.645 38.460 0.044 0.000 1.108 75 Y HN 0.183 nan 8.280 nan 0.000 0.521 76 N N 1.157 119.866 118.700 0.015 0.000 2.714 76 N HA -0.177 4.562 4.740 -0.003 0.000 0.253 76 N C -1.272 174.230 175.510 -0.013 0.000 1.024 76 N CA 0.259 53.307 53.050 -0.003 0.000 0.726 76 N CB -1.051 37.435 38.487 -0.000 0.000 0.908 76 N HN 0.126 nan 8.380 nan 0.000 0.542 77 I N 0.995 121.543 120.570 -0.037 0.000 2.312 77 I HA 0.146 4.315 4.170 -0.003 0.000 0.291 77 I C 1.510 177.611 176.117 -0.027 0.000 1.031 77 I CA 0.119 61.363 61.300 -0.095 0.000 1.293 77 I CB 0.999 38.844 38.000 -0.258 0.000 1.403 77 I HN 0.232 nan 8.210 nan 0.000 0.484 78 R N 2.674 123.168 120.500 -0.009 0.000 2.437 78 R HA 0.284 4.623 4.340 -0.003 0.000 0.257 78 R C -0.091 176.244 176.300 0.059 0.000 0.927 78 R CA 0.037 56.152 56.100 0.026 0.000 1.078 78 R CB 0.695 31.005 30.300 0.017 0.000 1.161 78 R HN 0.517 nan 8.270 nan 0.000 0.529 79 S N 0.777 116.507 115.700 0.051 0.000 2.564 79 S HA 0.621 5.090 4.470 -0.003 0.000 0.274 79 S C -0.827 173.818 174.600 0.076 0.000 1.124 79 S CA -0.860 57.392 58.200 0.087 0.000 0.869 79 S CB 2.342 65.582 63.200 0.066 0.000 1.105 79 S HN 0.273 nan 8.310 nan 0.000 0.472 80 I N -0.971 119.660 120.570 0.102 0.000 3.095 80 I HA 0.715 4.883 4.170 -0.003 0.000 0.310 80 I C -2.854 173.297 176.117 0.056 0.000 1.196 80 I CA -2.791 58.553 61.300 0.073 0.000 0.985 80 I CB 1.900 39.926 38.000 0.043 0.000 1.250 80 I HN 0.361 nan 8.210 nan 0.000 0.446 81 P HA 0.231 nan 4.420 nan 0.000 0.271 81 P C -0.714 176.641 177.300 0.092 0.000 1.216 81 P CA 0.192 63.343 63.100 0.086 0.000 0.776 81 P CB 1.065 32.812 31.700 0.077 0.000 0.881 82 T N 1.404 116.037 114.554 0.132 0.000 2.886 82 T HA 0.374 4.723 4.350 -0.003 0.000 0.292 82 T C -0.655 174.141 174.700 0.160 0.000 1.012 82 T CA -0.411 61.738 62.100 0.083 0.000 0.982 82 T CB 1.385 70.219 68.868 -0.057 0.000 1.018 82 T HN 0.105 nan 8.240 nan 0.000 0.451 83 V N 4.240 124.215 119.914 0.101 0.000 2.448 83 V HA 0.582 4.700 4.120 -0.003 0.000 0.295 83 V C -0.912 175.196 176.094 0.023 0.000 1.025 83 V CA -0.758 61.587 62.300 0.075 0.000 0.859 83 V CB 1.611 33.435 31.823 0.002 0.000 0.988 83 V HN 0.613 nan 8.190 nan 0.000 0.431 84 L N 4.924 126.170 121.223 0.038 0.000 2.346 84 L HA 0.670 5.009 4.340 -0.003 0.000 0.274 84 L C -0.843 175.931 176.870 -0.161 0.000 1.007 84 L CA -0.082 54.762 54.840 0.007 0.000 0.818 84 L CB 1.728 43.898 42.059 0.185 0.000 1.284 84 L HN 0.441 nan 8.230 nan 0.000 0.424 85 F N 2.926 122.790 119.950 -0.144 0.000 2.482 85 F HA 0.588 5.113 4.527 -0.003 0.000 0.331 85 F C -0.421 175.096 175.800 -0.472 0.000 1.115 85 F CA -0.322 57.562 58.000 -0.193 0.000 0.955 85 F CB 1.346 40.198 39.000 -0.246 0.000 1.136 85 F HN 0.148 nan 8.300 nan 0.000 0.452 86 F N 2.009 121.922 119.950 -0.061 0.000 2.561 86 F HA 0.639 5.164 4.527 -0.003 0.000 0.321 86 F C -0.373 175.339 175.800 -0.146 0.000 1.065 86 F CA -1.030 56.906 58.000 -0.108 0.000 0.934 86 F CB 2.349 41.287 39.000 -0.103 0.000 1.215 86 F HN 0.221 nan 8.300 nan 0.000 0.471 87 K N 1.990 122.417 120.400 0.045 0.000 2.589 87 K HA 0.250 4.568 4.320 -0.003 0.000 0.253 87 K C -0.856 175.776 176.600 0.053 0.000 0.974 87 K CA -0.507 55.785 56.287 0.009 0.000 0.835 87 K CB 0.841 33.290 32.500 -0.084 0.000 1.272 87 K HN 0.713 nan 8.250 nan 0.000 0.444 88 N N 2.370 121.106 118.700 0.059 0.000 2.741 88 N HA -0.209 4.529 4.740 -0.003 0.000 0.250 88 N C 0.476 176.033 175.510 0.079 0.000 1.115 88 N CA 1.631 54.716 53.050 0.059 0.000 0.724 88 N CB -1.240 37.279 38.487 0.053 0.000 1.090 88 N HN 1.123 nan 8.380 nan 0.000 0.558 89 G N -0.900 107.963 108.800 0.105 0.000 2.176 89 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.253 89 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.253 89 G C -0.266 174.786 174.900 0.253 0.000 0.979 89 G CA 0.661 45.845 45.100 0.141 0.000 0.641 89 G HN 0.563 nan 8.290 nan 0.000 0.530 90 E N -0.118 120.221 120.200 0.231 0.000 2.212 90 E HA 0.468 4.817 4.350 -0.003 0.000 0.268 90 E C 0.180 176.828 176.600 0.081 0.000 0.902 90 E CA -1.012 55.510 56.400 0.203 0.000 0.779 90 E CB 1.642 31.403 29.700 0.101 0.000 1.172 90 E HN 0.286 nan 8.360 nan 0.000 0.409 91 R N 2.582 123.043 120.500 -0.064 0.000 2.370 91 R HA 0.046 4.385 4.340 -0.003 0.000 0.309 91 R C 0.355 176.469 176.300 -0.310 0.000 1.059 91 R CA 0.007 55.738 56.100 -0.615 0.000 0.981 91 R CB 0.391 30.416 30.300 -0.459 0.000 0.972 91 R HN 0.353 nan 8.270 nan 0.000 0.437 92 K N 2.468 122.656 120.400 -0.353 0.000 2.335 92 K HA 0.084 4.403 4.320 -0.003 0.000 0.195 92 K C 0.028 176.596 176.600 -0.054 0.000 1.058 92 K CA 0.601 56.786 56.287 -0.171 0.000 0.988 92 K CB 0.501 32.827 32.500 -0.290 0.000 0.880 92 K HN 0.744 nan 8.250 nan 0.000 0.513 93 E N -0.235 119.928 120.200 -0.062 0.000 2.388 93 E HA 0.260 4.608 4.350 -0.003 0.000 0.281 93 E C -1.586 175.061 176.600 0.079 0.000 1.046 93 E CA -0.365 56.066 56.400 0.051 0.000 0.825 93 E CB 1.574 31.352 29.700 0.129 0.000 1.243 93 E HN -0.145 nan 8.360 nan 0.000 0.438 94 S N 2.577 118.319 115.700 0.070 0.000 2.557 94 S HA 0.611 5.079 4.470 -0.003 0.000 0.291 94 S C -0.733 173.916 174.600 0.083 0.000 1.116 94 S CA -0.602 57.630 58.200 0.053 0.000 0.992 94 S CB 0.816 64.006 63.200 -0.017 0.000 1.028 94 S HN 0.426 nan 8.310 nan 0.000 0.484 95 I N 3.085 123.717 120.570 0.103 0.000 2.498 95 I HA 0.521 4.689 4.170 -0.003 0.000 0.290 95 I C -0.928 175.229 176.117 0.067 0.000 1.032 95 I CA -0.675 60.685 61.300 0.100 0.000 1.073 95 I CB 1.630 39.725 38.000 0.158 0.000 1.251 95 I HN 0.453 nan 8.210 nan 0.000 0.426 96 I N 4.348 124.949 120.570 0.052 0.000 2.493 96 I HA 0.811 4.979 4.170 -0.003 0.000 0.298 96 I C 0.618 176.765 176.117 0.050 0.000 0.998 96 I CA -0.299 61.028 61.300 0.045 0.000 1.137 96 I CB 1.839 39.858 38.000 0.033 0.000 1.310 96 I HN 0.858 nan 8.210 nan 0.000 0.445 97 G N 3.746 112.577 108.800 0.053 0.000 2.549 97 G HA2 0.075 4.033 3.960 -0.003 0.000 0.404 97 G HA3 0.075 4.033 3.960 -0.003 0.000 0.404 97 G C -0.694 174.236 174.900 0.049 0.000 1.292 97 G CA -0.353 44.776 45.100 0.049 0.000 0.935 97 G HN 0.987 nan 8.290 nan 0.000 0.512 98 A N -0.093 122.752 122.820 0.042 0.000 2.807 98 A HA 0.607 4.925 4.320 -0.003 0.000 0.307 98 A C 0.583 178.190 177.584 0.039 0.000 1.532 98 A CA 0.199 52.258 52.037 0.037 0.000 1.215 98 A CB -0.215 18.803 19.000 0.031 0.000 1.127 98 A HN 1.777 nan 8.150 nan 0.000 0.543 99 V N 4.669 124.611 119.914 0.047 0.000 2.488 99 V HA 0.186 4.305 4.120 -0.003 0.000 0.277 99 V C -1.881 174.241 176.094 0.046 0.000 1.046 99 V CA -1.100 61.233 62.300 0.053 0.000 0.986 99 V CB 0.719 32.588 31.823 0.076 0.000 0.989 99 V HN 0.710 nan 8.190 nan 0.000 0.475 100 P HA 0.179 nan 4.420 nan 0.000 0.272 100 P C 0.783 178.110 177.300 0.044 0.000 1.223 100 P CA -0.547 62.575 63.100 0.036 0.000 0.784 100 P CB 0.735 32.453 31.700 0.030 0.000 0.923 101 K N 1.383 121.807 120.400 0.041 0.000 2.113 101 K HA -0.187 4.131 4.320 -0.003 0.000 0.208 101 K C 1.803 178.437 176.600 0.057 0.000 1.047 101 K CA 2.140 58.458 56.287 0.051 0.000 0.928 101 K CB -0.361 32.166 32.500 0.045 0.000 0.716 101 K HN 0.542 nan 8.250 nan 0.000 0.446 102 S N -0.462 115.264 115.700 0.044 0.000 2.368 102 S HA -0.134 4.334 4.470 -0.003 0.000 0.225 102 S C 1.973 176.592 174.600 0.032 0.000 1.030 102 S CA 1.755 59.977 58.200 0.037 0.000 0.999 102 S CB -0.749 62.466 63.200 0.025 0.000 0.844 102 S HN 0.312 nan 8.310 nan 0.000 0.459 103 T N 2.501 117.076 114.554 0.035 0.000 2.821 103 T HA 0.109 4.458 4.350 -0.003 0.000 0.267 103 T C 1.626 176.354 174.700 0.047 0.000 1.046 103 T CA 1.097 63.215 62.100 0.030 0.000 1.139 103 T CB -0.438 68.453 68.868 0.039 0.000 0.871 103 T HN 0.149 nan 8.240 nan 0.000 0.454 104 L N 1.183 122.460 121.223 0.091 0.000 2.093 104 L HA -0.018 4.321 4.340 -0.003 0.000 0.208 104 L C 2.698 179.626 176.870 0.096 0.000 1.085 104 L CA 1.680 56.622 54.840 0.169 0.000 0.755 104 L CB -1.440 40.717 42.059 0.162 0.000 0.904 104 L HN 0.250 nan 8.230 nan 0.000 0.435 105 T N -0.994 113.591 114.554 0.051 0.000 2.867 105 T HA -0.128 4.221 4.350 -0.003 0.000 0.268 105 T C 1.433 176.115 174.700 -0.030 0.000 1.057 105 T CA 1.185 63.299 62.100 0.024 0.000 1.136 105 T CB -0.132 68.791 68.868 0.092 0.000 0.874 105 T HN 0.319 nan 8.240 nan 0.000 0.466 106 D N 1.192 121.566 120.400 -0.044 0.000 2.097 106 D HA -0.038 4.601 4.640 -0.003 0.000 0.195 106 D C 2.451 178.631 176.300 -0.199 0.000 0.989 106 D CA 1.024 54.967 54.000 -0.095 0.000 0.827 106 D CB -0.335 40.414 40.800 -0.085 0.000 0.966 106 D HN 0.259 nan 8.370 nan 0.000 0.456 107 S N 0.570 116.117 115.700 -0.255 0.000 2.356 107 S HA -0.090 4.378 4.470 -0.003 0.000 0.223 107 S C 2.254 176.567 174.600 -0.478 0.000 1.032 107 S CA 0.483 58.374 58.200 -0.516 0.000 1.005 107 S CB -0.179 62.557 63.200 -0.774 0.000 0.867 107 S HN 0.244 nan 8.310 nan 0.000 0.449 108 I N 1.229 121.666 120.570 -0.223 0.000 2.163 108 I HA -0.207 3.961 4.170 -0.003 0.000 0.243 108 I C 2.652 178.683 176.117 -0.143 0.000 1.085 108 I CA 1.345 62.581 61.300 -0.107 0.000 1.347 108 I CB -0.340 37.478 38.000 -0.303 0.000 1.044 108 I HN 0.212 nan 8.210 nan 0.000 0.408 109 E N 0.993 121.106 120.200 -0.145 0.000 2.209 109 E HA -0.258 4.091 4.350 -0.003 0.000 0.196 109 E C 2.021 178.538 176.600 -0.139 0.000 0.993 109 E CA 1.224 57.579 56.400 -0.075 0.000 0.819 109 E CB -0.120 29.559 29.700 -0.035 0.000 0.745 109 E HN 0.298 nan 8.360 nan 0.000 0.477 110 K N -1.025 119.198 120.400 -0.295 0.000 2.103 110 K HA -0.132 4.186 4.320 -0.003 0.000 0.204 110 K C 1.062 177.408 176.600 -0.423 0.000 1.052 110 K CA 1.089 57.120 56.287 -0.428 0.000 0.945 110 K CB -0.111 31.978 32.500 -0.685 0.000 0.722 110 K HN 0.178 nan 8.250 nan 0.000 0.443 111 Y N 0.890 121.129 120.300 -0.101 0.000 2.490 111 Y HA 0.186 4.734 4.550 -0.003 0.000 0.281 111 Y C 0.795 176.685 175.900 -0.017 0.000 1.174 111 Y CA -0.087 57.980 58.100 -0.054 0.000 1.295 111 Y CB 0.016 38.450 38.460 -0.044 0.000 1.062 111 Y HN -0.047 nan 8.280 nan 0.000 0.522 112 L N 0.000 121.267 121.223 0.073 0.000 2.949 112 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 112 L CA 0.000 54.884 54.840 0.073 0.000 0.813 112 L CB 0.000 42.104 42.059 0.075 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502