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 3evs_1_B DATA FIRST_RESID 17 DATA SEQUENCE ARcSRKALHV NFKDMGWDDW IIAPLEYEAF HcEGLcEFPL RSHLEPTNHA DATA SEQUENCE VIQTLMNSMD PESTPPTCcV PTRLSPISIL FIDSANNVVY KQYEDMVVES DATA SEQUENCE cGcR 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.602 177.584 0.029 0.000 1.274 17 A CA 0.000 52.051 52.037 0.024 0.000 0.836 17 A CB 0.000 19.013 19.000 0.022 0.000 0.831 18 R N 0.549 121.069 120.500 0.034 0.000 2.641 18 R HA 0.249 4.590 4.340 0.001 0.000 0.269 18 R C 0.595 176.922 176.300 0.044 0.000 1.074 18 R CA -0.017 56.108 56.100 0.042 0.000 1.133 18 R CB 0.826 31.161 30.300 0.058 0.000 1.029 18 R HN 0.937 nan 8.270 nan 0.000 0.488 19 c N 2.828 121.452 118.600 0.040 0.000 2.419 19 c HA 0.103 4.674 4.570 0.001 0.000 0.398 19 c C 0.481 174.604 174.090 0.056 0.000 1.498 19 c CA 0.375 56.727 56.329 0.037 0.000 1.494 19 c CB -1.752 40.770 42.510 0.019 0.000 2.485 19 c HN 0.773 nan 8.230 nan 0.000 0.608 20 S N 5.430 121.148 115.700 0.031 0.000 2.611 20 S HA 0.490 4.960 4.470 0.001 0.000 0.268 20 S C -1.002 173.581 174.600 -0.028 0.000 1.156 20 S CA -0.970 57.242 58.200 0.020 0.000 0.817 20 S CB 0.810 64.018 63.200 0.014 0.000 1.122 20 S HN 1.043 nan 8.310 nan 0.000 0.466 21 R N 0.877 121.352 120.500 -0.041 0.000 2.298 21 R HA 0.467 4.808 4.340 0.001 0.000 0.310 21 R C -0.586 175.676 176.300 -0.064 0.000 1.068 21 R CA -0.119 55.943 56.100 -0.064 0.000 0.957 21 R CB 0.354 30.595 30.300 -0.099 0.000 1.003 21 R HN 0.657 nan 8.270 nan 0.000 0.454 22 K N 1.896 122.202 120.400 -0.157 0.000 2.346 22 K HA 0.512 4.833 4.320 0.001 0.000 0.238 22 K C -0.859 175.739 176.600 -0.003 0.000 1.039 22 K CA -1.060 55.132 56.287 -0.158 0.000 0.861 22 K CB 1.708 33.990 32.500 -0.364 0.000 1.278 22 K HN 0.575 nan 8.250 nan 0.000 0.460 23 A N 1.233 124.070 122.820 0.028 0.000 2.388 23 A HA 0.410 4.731 4.320 0.001 0.000 0.257 23 A C -0.714 176.876 177.584 0.010 0.000 1.095 23 A CA -0.258 51.753 52.037 -0.043 0.000 0.791 23 A CB 0.077 19.034 19.000 -0.070 0.000 1.029 23 A HN 0.581 nan 8.150 nan 0.000 0.489 24 L N 2.878 124.003 121.223 -0.163 0.000 2.457 24 L HA 0.271 4.612 4.340 0.001 0.000 0.266 24 L C -1.123 175.576 176.870 -0.284 0.000 0.979 24 L CA -0.559 54.218 54.840 -0.105 0.000 0.857 24 L CB 1.454 43.493 42.059 -0.034 0.000 1.213 24 L HN 1.026 nan 8.230 nan 0.000 0.418 25 H N 3.445 122.327 119.070 -0.313 0.000 2.652 25 H HA 0.408 4.965 4.556 0.001 0.000 0.298 25 H C -1.066 174.021 175.328 -0.401 0.000 1.076 25 H CA -0.134 55.691 56.048 -0.371 0.000 1.360 25 H CB 1.128 30.729 29.762 -0.269 0.000 1.421 25 H HN 0.249 nan 8.280 nan 0.000 0.464 26 V N 6.398 125.700 119.914 -1.020 0.000 2.383 26 V HA 0.142 4.262 4.120 0.001 0.000 0.275 26 V C 0.218 175.709 176.094 -1.006 0.000 1.036 26 V CA -0.811 60.932 62.300 -0.930 0.000 0.889 26 V CB 0.871 32.094 31.823 -0.998 0.000 0.985 26 V HN 0.785 nan 8.190 nan 0.000 0.459 27 N N 3.943 122.237 118.700 -0.677 0.000 2.511 27 N HA 0.323 5.064 4.740 0.001 0.000 0.249 27 N C 0.393 175.705 175.510 -0.329 0.000 0.971 27 N CA -0.483 52.290 53.050 -0.461 0.000 0.938 27 N CB 1.033 39.381 38.487 -0.232 0.000 1.131 27 N HN 0.390 nan 8.380 nan 0.000 0.505 28 F N 2.350 122.197 119.950 -0.172 0.000 2.216 28 F HA -0.023 4.505 4.527 0.001 0.000 0.300 28 F C 2.282 177.984 175.800 -0.162 0.000 1.085 28 F CA 0.849 58.746 58.000 -0.172 0.000 1.326 28 F CB -0.190 38.791 39.000 -0.032 0.000 1.027 28 F HN 0.507 nan 8.300 nan 0.000 0.497 29 K N 0.398 120.846 120.400 0.080 0.000 2.063 29 K HA -0.202 4.119 4.320 0.001 0.000 0.208 29 K C 1.620 178.203 176.600 -0.027 0.000 1.048 29 K CA 1.890 58.198 56.287 0.035 0.000 0.928 29 K CB -0.213 32.303 32.500 0.027 0.000 0.713 29 K HN 0.020 nan 8.250 nan 0.000 0.442 30 D N 0.248 120.603 120.400 -0.076 0.000 2.263 30 D HA -0.134 4.506 4.640 0.001 0.000 0.208 30 D C 1.538 177.738 176.300 -0.166 0.000 0.971 30 D CA 1.067 55.002 54.000 -0.108 0.000 0.867 30 D CB 0.093 40.816 40.800 -0.128 0.000 0.929 30 D HN 0.369 nan 8.370 nan 0.000 0.492 31 M N -1.552 117.886 119.600 -0.270 0.000 2.502 31 M HA 0.176 4.657 4.480 0.001 0.000 0.243 31 M C 1.287 177.361 176.300 -0.378 0.000 1.130 31 M CA 0.589 55.589 55.300 -0.501 0.000 1.055 31 M CB 0.743 32.686 32.600 -1.096 0.000 1.457 31 M HN 0.070 nan 8.290 nan 0.000 0.488 32 G N -0.173 108.559 108.800 -0.114 0.000 2.159 32 G HA2 -0.200 3.760 3.960 0.001 0.000 0.256 32 G HA3 -0.200 3.760 3.960 0.001 0.000 0.256 32 G C 0.112 175.207 174.900 0.327 0.000 0.977 32 G CA -0.060 45.096 45.100 0.094 0.000 0.652 32 G HN 0.547 nan 8.290 nan 0.000 0.531 33 W N 1.842 123.205 121.300 0.105 0.000 3.290 33 W HA 0.253 4.914 4.660 0.001 0.000 0.287 33 W C 1.478 177.886 176.519 -0.185 0.000 1.288 33 W CA 0.115 57.485 57.345 0.042 0.000 1.725 33 W CB -0.318 29.078 29.460 -0.106 0.000 1.103 33 W HN 0.537 nan 8.180 nan 0.000 0.670 34 D N 0.370 120.854 120.400 0.139 0.000 2.403 34 D HA -0.191 4.449 4.640 0.001 0.000 0.227 34 D C 0.979 177.325 176.300 0.077 0.000 0.995 34 D CA 1.230 55.267 54.000 0.061 0.000 0.928 34 D CB -0.629 40.214 40.800 0.072 0.000 0.887 34 D HN 0.231 nan 8.370 nan 0.000 0.529 35 D N -0.046 120.451 120.400 0.162 0.000 2.305 35 D HA -0.115 4.525 4.640 0.001 0.000 0.206 35 D C 1.887 178.346 176.300 0.265 0.000 0.974 35 D CA 0.273 54.391 54.000 0.197 0.000 0.871 35 D CB -0.969 39.961 40.800 0.217 0.000 0.947 35 D HN 0.569 nan 8.370 nan 0.000 0.516 36 W N 0.796 122.134 121.300 0.063 0.000 2.866 36 W HA 0.399 5.059 4.660 0.001 0.000 0.258 36 W C 0.151 176.732 176.519 0.103 0.000 1.183 36 W CA -0.543 56.839 57.345 0.063 0.000 1.451 36 W CB -0.198 29.263 29.460 0.001 0.000 0.959 36 W HN -0.268 nan 8.180 nan 0.000 0.622 37 I N 2.394 122.589 120.570 -0.624 0.000 2.352 37 I HA 0.077 4.248 4.170 0.001 0.000 0.290 37 I C 1.280 177.308 176.117 -0.149 0.000 1.036 37 I CA -0.309 60.676 61.300 -0.525 0.000 1.336 37 I CB 1.578 39.048 38.000 -0.882 0.000 1.407 37 I HN -0.220 nan 8.210 nan 0.000 0.497 38 I N 5.159 125.714 120.570 -0.026 0.000 2.429 38 I HA 0.194 4.364 4.170 0.001 0.000 0.247 38 I C 0.926 177.068 176.117 0.041 0.000 1.099 38 I CA 0.500 61.814 61.300 0.023 0.000 1.422 38 I CB 0.083 38.109 38.000 0.043 0.000 1.112 38 I HN 0.649 nan 8.210 nan 0.000 0.430 39 A N 0.874 123.734 122.820 0.066 0.000 2.594 39 A HA 0.609 4.930 4.320 0.001 0.000 0.296 39 A C -2.787 174.884 177.584 0.145 0.000 1.061 39 A CA -0.935 51.162 52.037 0.100 0.000 0.689 39 A CB 0.907 19.956 19.000 0.082 0.000 1.280 39 A HN -0.141 nan 8.150 nan 0.000 0.406 40 P HA 0.378 nan 4.420 nan 0.000 0.279 40 P C -0.107 177.334 177.300 0.234 0.000 1.252 40 P CA -0.272 62.924 63.100 0.160 0.000 0.811 40 P CB 1.077 32.865 31.700 0.147 0.000 1.035 41 L N -0.012 121.311 121.223 0.167 0.000 2.567 41 L HA 0.206 4.546 4.340 0.001 0.000 0.225 41 L C 1.015 177.887 176.870 0.003 0.000 1.119 41 L CA 1.121 56.075 54.840 0.189 0.000 0.871 41 L CB -0.694 41.431 42.059 0.109 0.000 1.036 41 L HN 0.457 nan 8.230 nan 0.000 0.459 42 E N -1.204 118.966 120.200 -0.051 0.000 2.367 42 E HA 0.574 4.925 4.350 0.001 0.000 0.273 42 E C -1.502 175.041 176.600 -0.096 0.000 0.903 42 E CA -0.813 55.440 56.400 -0.245 0.000 0.764 42 E CB 2.471 32.096 29.700 -0.126 0.000 1.252 42 E HN -0.010 nan 8.360 nan 0.000 0.446 43 Y N -1.758 118.271 120.300 -0.451 0.000 2.741 43 Y HA 0.387 4.938 4.550 0.001 0.000 0.339 43 Y C -1.783 173.950 175.900 -0.278 0.000 1.226 43 Y CA -1.163 56.791 58.100 -0.244 0.000 1.072 43 Y CB 1.149 39.516 38.460 -0.154 0.000 1.331 43 Y HN 0.221 nan 8.280 nan 0.000 0.453 44 E N 1.506 121.566 120.200 -0.234 0.000 2.081 44 E HA 0.525 4.876 4.350 0.001 0.000 0.276 44 E C -0.145 176.212 176.600 -0.405 0.000 0.950 44 E CA 0.093 56.221 56.400 -0.453 0.000 0.776 44 E CB 1.686 31.159 29.700 -0.380 0.000 1.094 44 E HN 0.838 nan 8.360 nan 0.000 0.402 45 A N 3.698 126.169 122.820 -0.581 0.000 2.063 45 A HA 0.258 4.579 4.320 0.001 0.000 0.211 45 A C 0.141 177.821 177.584 0.160 0.000 1.177 45 A CA -0.007 51.944 52.037 -0.145 0.000 0.759 45 A CB -0.223 18.611 19.000 -0.276 0.000 0.857 45 A HN 0.634 nan 8.150 nan 0.000 0.468 46 F N -0.711 119.230 119.950 -0.015 0.000 2.176 46 F HA -0.177 4.351 4.527 0.000 0.000 0.326 46 F C 0.460 176.314 175.800 0.091 0.000 1.164 46 F CA 1.209 59.222 58.000 0.021 0.000 0.945 46 F CB -0.632 38.372 39.000 0.007 0.000 4.064 46 F HN 0.700 nan 8.300 nan 0.000 0.208 47 H N -0.499 118.678 119.070 0.177 0.000 2.946 47 H HA 0.758 5.314 4.556 0.001 0.000 0.365 47 H C -1.177 174.212 175.328 0.103 0.000 1.197 47 H CA -1.064 55.047 56.048 0.105 0.000 1.131 47 H CB 1.457 31.248 29.762 0.049 0.000 1.849 47 H HN 0.711 nan 8.280 nan 0.000 0.555 48 c N 1.030 119.711 118.600 0.135 0.000 2.370 48 c HA 0.632 5.203 4.570 0.001 0.000 0.354 48 c C 0.259 174.420 174.090 0.118 0.000 1.218 48 c CA -0.135 56.221 56.329 0.046 0.000 2.154 48 c CB 0.388 42.938 42.510 0.067 0.000 2.391 48 c HN 0.901 nan 8.230 nan 0.000 0.540 49 E N 0.204 120.430 120.200 0.044 0.000 2.388 49 E HA 0.544 4.894 4.350 0.001 0.000 0.281 49 E C -0.711 175.918 176.600 0.049 0.000 1.046 49 E CA -0.067 56.391 56.400 0.096 0.000 0.825 49 E CB 2.039 31.848 29.700 0.182 0.000 1.243 49 E HN 1.287 nan 8.360 nan 0.000 0.438 50 G N 1.514 110.347 108.800 0.055 0.000 2.334 50 G HA2 0.071 4.031 3.960 0.001 0.000 0.566 50 G HA3 0.071 4.031 3.960 0.001 0.000 0.566 50 G C -1.282 173.640 174.900 0.037 0.000 1.413 50 G CA -0.741 44.383 45.100 0.041 0.000 0.993 50 G HN 0.448 nan 8.290 nan 0.000 0.642 51 L N -0.725 120.518 121.223 0.034 0.000 2.426 51 L HA 0.418 4.758 4.340 0.001 0.000 0.271 51 L C 0.406 177.291 176.870 0.025 0.000 1.169 51 L CA -0.432 54.426 54.840 0.031 0.000 0.836 51 L CB 1.073 43.151 42.059 0.031 0.000 1.112 51 L HN 0.584 nan 8.230 nan 0.000 0.465 52 c N 3.047 121.662 118.600 0.026 0.000 2.294 52 c HA 0.431 5.002 4.570 0.001 0.000 0.319 52 c C 0.147 174.256 174.090 0.031 0.000 1.164 52 c CA -0.574 55.765 56.329 0.017 0.000 1.497 52 c CB -0.243 42.278 42.510 0.017 0.000 2.061 52 c HN 0.742 nan 8.230 nan 0.000 0.438 53 E N 1.021 121.239 120.200 0.030 0.000 2.312 53 E HA 0.400 4.751 4.350 0.001 0.000 0.267 53 E C -0.927 175.722 176.600 0.082 0.000 0.894 53 E CA -0.685 55.755 56.400 0.068 0.000 0.773 53 E CB 2.002 31.740 29.700 0.064 0.000 1.241 53 E HN 0.532 nan 8.360 nan 0.000 0.432 54 F N 4.106 124.050 119.950 -0.009 0.000 2.572 54 F HA 0.180 4.707 4.527 -0.000 0.000 0.370 54 F C -1.716 174.079 175.800 -0.007 0.000 1.103 54 F CA -1.077 56.916 58.000 -0.011 0.000 1.286 54 F CB 0.486 39.479 39.000 -0.011 0.000 1.105 54 F HN 0.243 nan 8.300 nan 0.000 0.583 55 P HA 0.275 nan 4.420 nan 0.000 0.284 55 P C -1.228 175.809 177.300 -0.438 0.000 1.258 55 P CA -0.564 61.868 63.100 -1.115 0.000 0.824 55 P CB 1.317 32.385 31.700 -1.054 0.000 1.038 56 L N 2.649 123.667 121.223 -0.341 0.000 2.385 56 L HA 0.253 4.593 4.340 0.001 0.000 0.281 56 L C 1.327 178.070 176.870 -0.213 0.000 1.106 56 L CA -0.262 54.456 54.840 -0.203 0.000 0.856 56 L CB -0.154 41.827 42.059 -0.131 0.000 1.186 56 L HN 0.336 nan 8.230 nan 0.000 0.453 57 R N 1.107 121.474 120.500 -0.221 0.000 2.707 57 R HA 0.038 4.378 4.340 0.001 0.000 0.270 57 R C 1.441 177.618 176.300 -0.205 0.000 1.083 57 R CA -0.070 55.917 56.100 -0.188 0.000 1.182 57 R CB 0.776 31.005 30.300 -0.118 0.000 1.084 57 R HN 0.601 nan 8.270 nan 0.000 0.528 58 S N 0.689 116.336 115.700 -0.090 0.000 2.374 58 S HA -0.199 4.271 4.470 0.001 0.000 0.227 58 S C 1.884 176.456 174.600 -0.046 0.000 1.037 58 S CA 1.797 59.966 58.200 -0.050 0.000 1.024 58 S CB -0.313 62.890 63.200 0.004 0.000 0.861 58 S HN 0.796 nan 8.310 nan 0.000 0.456 59 H N -0.432 118.618 119.070 -0.032 0.000 2.521 59 H HA 0.055 4.611 4.556 0.000 0.000 0.286 59 H C 1.574 176.887 175.328 -0.025 0.000 1.034 59 H CA 0.751 56.782 56.048 -0.028 0.000 1.278 59 H CB -0.445 29.300 29.762 -0.029 0.000 1.386 59 H HN 0.369 nan 8.280 nan 0.000 0.567 60 L N 1.416 122.362 121.223 -0.462 0.000 2.554 60 L HA 0.008 4.349 4.340 0.001 0.000 0.226 60 L C 0.417 177.210 176.870 -0.129 0.000 1.137 60 L CA 0.450 55.118 54.840 -0.286 0.000 0.863 60 L CB -1.061 40.800 42.059 -0.329 0.000 0.985 60 L HN 0.245 nan 8.230 nan 0.000 0.451 61 E N 0.250 120.391 120.200 -0.098 0.000 2.106 61 E HA -0.207 4.143 4.350 0.001 0.000 0.175 61 E C -1.968 174.609 176.600 -0.039 0.000 1.448 61 E CA -0.185 56.185 56.400 -0.050 0.000 0.672 61 E CB -1.180 28.507 29.700 -0.023 0.000 1.057 61 E HN 0.379 nan 8.360 nan 0.000 0.321 62 P HA -0.014 nan 4.420 nan 0.000 0.274 62 P C 0.236 177.535 177.300 -0.001 0.000 1.231 62 P CA -0.122 62.964 63.100 -0.024 0.000 0.790 62 P CB 0.874 32.552 31.700 -0.037 0.000 0.951 63 T N -0.913 113.656 114.554 0.024 0.000 2.828 63 T HA 0.121 4.472 4.350 0.001 0.000 0.290 63 T C 1.436 176.166 174.700 0.049 0.000 1.019 63 T CA -0.546 61.579 62.100 0.041 0.000 1.031 63 T CB 0.085 68.992 68.868 0.065 0.000 1.001 63 T HN 0.247 nan 8.240 nan 0.000 0.531 64 N N 0.468 119.199 118.700 0.051 0.000 2.060 64 N HA -0.219 4.522 4.740 0.001 0.000 0.195 64 N C 1.698 177.241 175.510 0.055 0.000 1.028 64 N CA 1.576 54.653 53.050 0.045 0.000 0.861 64 N CB -0.805 37.709 38.487 0.044 0.000 1.029 64 N HN 0.749 nan 8.380 nan 0.000 0.428 65 H N 0.788 119.865 119.070 0.011 0.000 2.352 65 H HA -0.042 4.514 4.556 0.001 0.000 0.299 65 H C 1.750 177.088 175.328 0.017 0.000 1.097 65 H CA 1.752 57.808 56.048 0.014 0.000 1.311 65 H CB 0.025 29.793 29.762 0.011 0.000 1.377 65 H HN 0.220 nan 8.280 nan 0.000 0.504 66 A N 0.381 123.289 122.820 0.146 0.000 1.933 66 A HA -0.106 4.215 4.320 0.001 0.000 0.218 66 A C 2.899 180.499 177.584 0.028 0.000 1.175 66 A CA 1.565 53.658 52.037 0.094 0.000 0.628 66 A CB -0.862 18.182 19.000 0.073 0.000 0.814 66 A HN 0.296 nan 8.150 nan 0.000 0.444 67 V N 0.626 120.551 119.914 0.019 0.000 2.295 67 V HA -0.253 3.867 4.120 0.001 0.000 0.246 67 V C 2.443 178.549 176.094 0.020 0.000 1.049 67 V CA 1.810 64.132 62.300 0.036 0.000 1.024 67 V CB -0.675 31.170 31.823 0.037 0.000 0.648 67 V HN 0.516 nan 8.190 nan 0.000 0.447 68 I N -0.061 120.475 120.570 -0.056 0.000 2.179 68 I HA -0.272 3.899 4.170 0.001 0.000 0.242 68 I C 2.528 178.576 176.117 -0.114 0.000 1.088 68 I CA 1.772 63.013 61.300 -0.098 0.000 1.357 68 I CB -1.323 36.568 38.000 -0.181 0.000 1.051 68 I HN 0.464 nan 8.210 nan 0.000 0.409 69 Q N 0.468 120.164 119.800 -0.172 0.000 2.084 69 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 69 Q C 2.139 178.126 176.000 -0.021 0.000 0.978 69 Q CA 2.257 57.997 55.803 -0.105 0.000 0.844 69 Q CB 0.065 28.766 28.738 -0.061 0.000 0.898 69 Q HN 0.432 nan 8.270 nan 0.000 0.426 70 T N 1.557 116.119 114.554 0.013 0.000 2.720 70 T HA -0.154 4.197 4.350 0.001 0.000 0.268 70 T C 1.808 176.535 174.700 0.045 0.000 1.037 70 T CA 1.344 63.477 62.100 0.055 0.000 1.144 70 T CB -0.222 68.707 68.868 0.103 0.000 0.864 70 T HN 0.249 nan 8.240 nan 0.000 0.444 71 L N 0.279 121.521 121.223 0.033 0.000 2.017 71 L HA -0.103 4.237 4.340 0.001 0.000 0.208 71 L C 2.834 179.674 176.870 -0.049 0.000 1.073 71 L CA 1.302 56.120 54.840 -0.037 0.000 0.745 71 L CB -0.586 41.445 42.059 -0.048 0.000 0.894 71 L HN 0.294 nan 8.230 nan 0.000 0.432 72 M N -0.537 119.039 119.600 -0.040 0.000 2.117 72 M HA -0.234 4.247 4.480 0.001 0.000 0.262 72 M C 2.195 178.480 176.300 -0.025 0.000 1.065 72 M CA 1.691 56.968 55.300 -0.038 0.000 1.114 72 M CB -1.015 31.561 32.600 -0.040 0.000 1.361 72 M HN 0.440 nan 8.290 nan 0.000 0.408 73 N N 0.680 119.372 118.700 -0.013 0.000 2.061 73 N HA -0.181 4.560 4.740 0.001 0.000 0.193 73 N C 1.710 177.215 175.510 -0.009 0.000 1.030 73 N CA 2.269 55.317 53.050 -0.003 0.000 0.856 73 N CB -0.030 38.463 38.487 0.011 0.000 1.023 73 N HN 0.400 nan 8.380 nan 0.000 0.424 74 S N 0.558 116.249 115.700 -0.016 0.000 2.453 74 S HA -0.093 4.378 4.470 0.001 0.000 0.231 74 S C 2.191 176.768 174.600 -0.037 0.000 1.005 74 S CA 0.908 59.094 58.200 -0.023 0.000 0.949 74 S CB -0.396 62.785 63.200 -0.032 0.000 0.774 74 S HN 0.577 nan 8.310 nan 0.000 0.510 75 M N -0.170 119.403 119.600 -0.045 0.000 2.476 75 M HA 0.308 4.789 4.480 0.001 0.000 0.262 75 M C -0.248 176.034 176.300 -0.029 0.000 1.111 75 M CA 1.092 56.365 55.300 -0.044 0.000 1.127 75 M CB 0.087 32.653 32.600 -0.055 0.000 1.376 75 M HN 0.175 nan 8.290 nan 0.000 0.465 76 D N 1.155 121.541 120.400 -0.022 0.000 2.411 76 D HA 0.333 4.973 4.640 0.001 0.000 0.239 76 D C -2.509 173.786 176.300 -0.008 0.000 1.307 76 D CA -1.622 52.370 54.000 -0.014 0.000 0.930 76 D CB 1.489 42.282 40.800 -0.013 0.000 1.395 76 D HN -0.081 nan 8.370 nan 0.000 0.536 77 P HA -0.029 nan 4.420 nan 0.000 0.231 77 P C 0.910 178.213 177.300 0.004 0.000 1.158 77 P CA 0.711 63.812 63.100 0.001 0.000 0.763 77 P CB 0.582 32.284 31.700 0.002 0.000 0.805 78 E N -0.480 119.721 120.200 0.002 0.000 2.112 78 E HA -0.116 4.234 4.350 0.001 0.000 0.190 78 E C 2.133 178.736 176.600 0.006 0.000 0.979 78 E CA 1.386 57.789 56.400 0.004 0.000 0.814 78 E CB -0.380 29.321 29.700 0.002 0.000 0.762 78 E HN 0.250 nan 8.360 nan 0.000 0.460 79 S N -1.213 114.489 115.700 0.004 0.000 2.382 79 S HA -0.075 4.396 4.470 0.001 0.000 0.228 79 S C 1.039 175.646 174.600 0.012 0.000 1.027 79 S CA 1.108 59.311 58.200 0.006 0.000 0.991 79 S CB 0.084 63.284 63.200 0.000 0.000 0.823 79 S HN 0.142 nan 8.310 nan 0.000 0.469 80 T N 1.874 116.436 114.554 0.013 0.000 3.087 80 T HA 0.465 4.815 4.350 0.001 0.000 0.351 80 T C -3.280 171.433 174.700 0.021 0.000 1.520 80 T CA -1.562 60.551 62.100 0.022 0.000 1.111 80 T CB 1.851 70.734 68.868 0.027 0.000 1.353 80 T HN -0.002 nan 8.240 nan 0.000 0.481 81 P HA 0.345 nan 4.420 nan 0.000 0.274 81 P C -2.651 174.667 177.300 0.031 0.000 1.260 81 P CA -1.142 61.974 63.100 0.026 0.000 0.793 81 P CB -0.524 31.193 31.700 0.028 0.000 1.048 82 P HA 0.031 nan 4.420 nan 0.000 0.274 82 P C 0.207 177.533 177.300 0.043 0.000 1.260 82 P CA 0.167 63.288 63.100 0.035 0.000 0.793 82 P CB -0.127 31.594 31.700 0.034 0.000 1.048 83 T N -2.016 112.566 114.554 0.047 0.000 2.754 83 T HA 0.229 4.579 4.350 0.001 0.000 0.286 83 T C 0.030 174.756 174.700 0.043 0.000 0.997 83 T CA -0.429 61.703 62.100 0.054 0.000 0.982 83 T CB 0.014 68.917 68.868 0.059 0.000 1.027 83 T HN 0.476 nan 8.240 nan 0.000 0.529 84 C N 0.831 120.157 119.300 0.042 0.000 2.411 84 C HA 0.620 5.080 4.460 0.001 0.000 0.330 84 C C 0.716 175.727 174.990 0.035 0.000 1.224 84 C CA -0.956 58.085 59.018 0.038 0.000 1.770 84 C CB 0.447 28.210 27.740 0.039 0.000 2.297 84 C HN 1.159 nan 8.230 nan 0.000 0.507 85 c N 6.584 125.206 118.600 0.038 0.000 2.442 85 c HA 0.706 5.277 4.570 0.001 0.000 0.362 85 c C 0.038 174.157 174.090 0.048 0.000 1.242 85 c CA 0.046 56.397 56.329 0.037 0.000 1.741 85 c CB -2.041 40.493 42.510 0.041 0.000 2.378 85 c HN 0.803 nan 8.230 nan 0.000 0.549 86 V N 4.103 124.042 119.914 0.042 0.000 3.188 86 V HA 0.749 4.869 4.120 0.001 0.000 0.305 86 V C -2.999 173.122 176.094 0.045 0.000 1.232 86 V CA -2.339 59.991 62.300 0.050 0.000 1.043 86 V CB 1.591 33.440 31.823 0.043 0.000 1.068 86 V HN 0.552 nan 8.190 nan 0.000 0.439 87 P HA 0.374 nan 4.420 nan 0.000 0.275 87 P C 0.416 177.737 177.300 0.036 0.000 1.227 87 P CA 0.345 63.474 63.100 0.048 0.000 0.781 87 P CB 0.914 32.653 31.700 0.066 0.000 0.906 88 T N -0.735 113.835 114.554 0.027 0.000 2.975 88 T HA 0.314 4.665 4.350 0.001 0.000 0.261 88 T C 0.506 175.218 174.700 0.019 0.000 0.984 88 T CA -0.209 61.904 62.100 0.020 0.000 0.911 88 T CB 0.264 69.139 68.868 0.012 0.000 1.127 88 T HN 0.225 nan 8.240 nan 0.000 0.514 89 R N 0.512 121.025 120.500 0.021 0.000 2.651 89 R HA 0.699 5.040 4.340 0.001 0.000 0.278 89 R C -1.788 174.530 176.300 0.030 0.000 1.010 89 R CA -0.853 55.259 56.100 0.021 0.000 0.896 89 R CB 2.080 32.386 30.300 0.010 0.000 1.211 89 R HN 0.089 nan 8.270 nan 0.000 0.456 90 L N 1.052 122.300 121.223 0.040 0.000 2.376 90 L HA 0.594 4.935 4.340 0.001 0.000 0.258 90 L C -0.124 176.781 176.870 0.059 0.000 1.013 90 L CA -0.703 54.175 54.840 0.062 0.000 0.822 90 L CB 2.162 44.267 42.059 0.076 0.000 1.388 90 L HN 0.860 nan 8.230 nan 0.000 0.413 91 S N 0.750 116.496 115.700 0.077 0.000 2.632 91 S HA 0.896 5.366 4.470 0.001 0.000 0.289 91 S C -2.964 171.683 174.600 0.078 0.000 1.115 91 S CA -1.376 56.864 58.200 0.067 0.000 0.889 91 S CB 2.557 65.794 63.200 0.062 0.000 1.116 91 S HN 0.410 nan 8.310 nan 0.000 0.486 92 P HA 0.663 nan 4.420 nan 0.000 0.283 92 P C -0.843 176.476 177.300 0.031 0.000 1.278 92 P CA -0.812 62.320 63.100 0.053 0.000 0.834 92 P CB 0.733 32.454 31.700 0.036 0.000 1.150 93 I N -3.195 117.378 120.570 0.003 0.000 2.865 93 I HA 0.571 4.742 4.170 0.001 0.000 0.302 93 I C -0.885 175.228 176.117 -0.006 0.000 1.140 93 I CA -0.854 60.420 61.300 -0.042 0.000 1.021 93 I CB 2.412 40.289 38.000 -0.205 0.000 1.233 93 I HN 0.032 nan 8.210 nan 0.000 0.427 94 S N 5.340 121.018 115.700 -0.037 0.000 2.585 94 S HA 0.704 5.174 4.470 0.001 0.000 0.277 94 S C -0.293 174.307 174.600 -0.001 0.000 1.241 94 S CA -0.542 57.579 58.200 -0.131 0.000 1.041 94 S CB 1.191 64.101 63.200 -0.483 0.000 0.987 94 S HN 0.457 nan 8.310 nan 0.000 0.512 95 I N 2.431 123.054 120.570 0.088 0.000 2.545 95 I HA 0.359 4.529 4.170 0.001 0.000 0.292 95 I C -0.869 175.485 176.117 0.394 0.000 1.040 95 I CA -0.628 60.797 61.300 0.208 0.000 1.068 95 I CB 1.675 39.712 38.000 0.061 0.000 1.251 95 I HN 0.308 nan 8.210 nan 0.000 0.424 96 L N 7.446 128.911 121.223 0.404 0.000 2.275 96 L HA 0.582 4.922 4.340 0.001 0.000 0.288 96 L C -1.259 175.780 176.870 0.282 0.000 1.046 96 L CA -0.226 54.834 54.840 0.367 0.000 0.805 96 L CB 1.009 43.217 42.059 0.248 0.000 1.193 96 L HN 0.638 nan 8.230 nan 0.000 0.426 97 F N 4.294 124.308 119.950 0.107 0.000 2.711 97 F HA 0.603 5.130 4.527 0.001 0.000 0.313 97 F C -1.335 174.548 175.800 0.138 0.000 1.141 97 F CA -1.273 56.776 58.000 0.083 0.000 0.941 97 F CB 1.076 40.143 39.000 0.111 0.000 1.349 97 F HN 0.086 nan 8.300 nan 0.000 0.464 98 I N 2.671 123.449 120.570 0.346 0.000 2.331 98 I HA 0.265 4.436 4.170 0.001 0.000 0.292 98 I C -0.736 175.596 176.117 0.359 0.000 0.998 98 I CA -0.472 60.950 61.300 0.203 0.000 1.267 98 I CB 1.240 39.352 38.000 0.187 0.000 1.386 98 I HN 0.741 nan 8.210 nan 0.000 0.476 99 D N 3.675 124.165 120.400 0.150 0.000 2.529 99 D HA 0.198 4.838 4.640 0.001 0.000 0.273 99 D C 0.750 177.110 176.300 0.101 0.000 1.197 99 D CA -0.653 53.471 54.000 0.208 0.000 1.070 99 D CB 0.729 41.620 40.800 0.151 0.000 1.134 99 D HN 0.396 nan 8.370 nan 0.000 0.590 100 S N -0.936 114.798 115.700 0.056 0.000 2.453 100 S HA 0.039 4.510 4.470 0.001 0.000 0.231 100 S C 1.738 176.345 174.600 0.013 0.000 1.005 100 S CA 0.530 58.739 58.200 0.015 0.000 0.949 100 S CB -0.394 62.797 63.200 -0.016 0.000 0.774 100 S HN 0.663 nan 8.310 nan 0.000 0.510 101 A N 1.355 124.183 122.820 0.013 0.000 2.251 101 A HA 0.218 4.538 4.320 0.001 0.000 0.209 101 A C 0.774 178.362 177.584 0.007 0.000 1.187 101 A CA -0.084 51.956 52.037 0.005 0.000 0.823 101 A CB -0.322 18.677 19.000 -0.001 0.000 0.846 101 A HN 0.354 nan 8.150 nan 0.000 0.486 102 N N -0.406 118.304 118.700 0.017 0.000 2.878 102 N HA -0.124 4.617 4.740 0.001 0.000 0.247 102 N C -0.955 174.554 175.510 -0.001 0.000 1.021 102 N CA 0.868 53.929 53.050 0.018 0.000 0.873 102 N CB -1.622 36.874 38.487 0.016 0.000 1.128 102 N HN 0.602 nan 8.380 nan 0.000 0.571 103 N N 0.500 119.188 118.700 -0.019 0.000 2.508 103 N HA 0.198 4.938 4.740 0.001 0.000 0.264 103 N C 0.307 175.764 175.510 -0.087 0.000 1.216 103 N CA -0.042 52.978 53.050 -0.050 0.000 0.943 103 N CB 1.040 39.489 38.487 -0.063 0.000 1.113 103 N HN -0.087 nan 8.380 nan 0.000 0.447 104 V N 1.876 121.734 119.914 -0.093 0.000 2.465 104 V HA 0.294 4.415 4.120 0.001 0.000 0.279 104 V C 0.267 176.239 176.094 -0.202 0.000 1.045 104 V CA -0.515 61.707 62.300 -0.131 0.000 0.938 104 V CB 1.319 33.101 31.823 -0.068 0.000 0.986 104 V HN 0.295 nan 8.190 nan 0.000 0.467 105 V N 5.085 124.765 119.914 -0.391 0.000 2.588 105 V HA 0.381 4.501 4.120 0.001 0.000 0.304 105 V C -1.201 174.757 176.094 -0.227 0.000 1.042 105 V CA -0.846 61.197 62.300 -0.429 0.000 0.877 105 V CB 1.926 33.259 31.823 -0.818 0.000 0.996 105 V HN 0.732 nan 8.190 nan 0.000 0.425 106 Y N 4.807 125.017 120.300 -0.150 0.000 2.369 106 Y HA 0.679 5.230 4.550 0.001 0.000 0.337 106 Y C -0.142 175.787 175.900 0.047 0.000 0.961 106 Y CA -1.047 57.047 58.100 -0.010 0.000 1.186 106 Y CB 1.285 39.742 38.460 -0.005 0.000 1.139 106 Y HN 0.709 nan 8.280 nan 0.000 0.494 107 K N 4.679 125.001 120.400 -0.129 0.000 2.397 107 K HA 0.370 4.690 4.320 0.001 0.000 0.253 107 K C -1.395 175.079 176.600 -0.211 0.000 0.932 107 K CA -0.775 55.438 56.287 -0.122 0.000 0.795 107 K CB 1.523 34.068 32.500 0.076 0.000 1.159 107 K HN 0.668 nan 8.250 nan 0.000 0.424 108 Q N 3.576 123.232 119.800 -0.240 0.000 2.307 108 Q HA 0.168 4.508 4.340 0.001 0.000 0.259 108 Q C -1.447 174.459 176.000 -0.157 0.000 0.998 108 Q CA -0.265 55.448 55.803 -0.150 0.000 0.923 108 Q CB 0.422 29.089 28.738 -0.118 0.000 1.196 108 Q HN 0.596 nan 8.270 nan 0.000 0.416 109 Y N 3.118 123.377 120.300 -0.070 0.000 2.326 109 Y HA 0.225 4.776 4.550 0.001 0.000 0.337 109 Y C 0.280 176.166 175.900 -0.024 0.000 1.023 109 Y CA -0.637 57.439 58.100 -0.039 0.000 1.143 109 Y CB 1.063 39.499 38.460 -0.040 0.000 1.183 109 Y HN 0.563 nan 8.280 nan 0.000 0.485 110 E N 2.021 122.284 120.200 0.106 0.000 2.345 110 E HA 0.087 4.438 4.350 0.001 0.000 0.259 110 E C -0.351 176.313 176.600 0.105 0.000 1.117 110 E CA -0.194 56.252 56.400 0.077 0.000 0.913 110 E CB 0.533 30.257 29.700 0.040 0.000 1.057 110 E HN 0.620 nan 8.360 nan 0.000 0.432 111 D N 0.774 121.228 120.400 0.090 0.000 2.699 111 D HA -0.179 4.461 4.640 0.001 0.000 0.239 111 D C 0.576 176.956 176.300 0.133 0.000 1.136 111 D CA 0.504 54.564 54.000 0.100 0.000 0.668 111 D CB -0.532 40.322 40.800 0.090 0.000 1.060 111 D HN 0.339 nan 8.370 nan 0.000 0.429 112 M N -1.001 118.686 119.600 0.144 0.000 2.567 112 M HA 0.099 4.579 4.480 0.001 0.000 0.261 112 M C 0.677 177.154 176.300 0.295 0.000 1.180 112 M CA 0.657 56.072 55.300 0.191 0.000 1.143 112 M CB 0.795 33.440 32.600 0.075 0.000 1.319 112 M HN -0.121 nan 8.290 nan 0.000 0.490 113 V N 1.242 121.307 119.914 0.250 0.000 2.531 113 V HA 0.302 4.423 4.120 0.001 0.000 0.301 113 V C -0.061 176.162 176.094 0.215 0.000 1.034 113 V CA -1.053 61.434 62.300 0.312 0.000 0.865 113 V CB 2.409 34.416 31.823 0.307 0.000 0.995 113 V HN -0.120 nan 8.190 nan 0.000 0.424 114 V N 5.332 125.385 119.914 0.231 0.000 2.425 114 V HA 0.091 4.211 4.120 0.001 0.000 0.276 114 V C 1.248 177.324 176.094 -0.031 0.000 1.017 114 V CA 0.353 62.720 62.300 0.111 0.000 1.062 114 V CB 0.441 32.349 31.823 0.141 0.000 0.997 114 V HN 0.946 nan 8.190 nan 0.000 0.476 115 E N 2.771 122.951 120.200 -0.032 0.000 2.216 115 E HA 0.074 4.424 4.350 0.001 0.000 0.192 115 E C 0.859 177.405 176.600 -0.089 0.000 0.973 115 E CA 0.710 57.057 56.400 -0.088 0.000 0.851 115 E CB 0.632 30.310 29.700 -0.037 0.000 0.804 115 E HN 0.768 nan 8.360 nan 0.000 0.477 116 S N -0.776 114.899 115.700 -0.042 0.000 2.579 116 S HA 0.528 4.998 4.470 0.001 0.000 0.272 116 S C -0.572 174.028 174.600 -0.001 0.000 1.141 116 S CA -0.976 57.209 58.200 -0.026 0.000 0.843 116 S CB 1.622 64.817 63.200 -0.008 0.000 1.122 116 S HN 0.072 nan 8.310 nan 0.000 0.468 117 c N 0.831 119.438 118.600 0.012 0.000 2.562 117 c HA 1.071 5.642 4.570 0.001 0.000 0.332 117 c C 0.906 175.006 174.090 0.016 0.000 1.201 117 c CA 0.223 56.564 56.329 0.021 0.000 1.803 117 c CB 0.964 43.487 42.510 0.022 0.000 2.328 117 c HN 1.391 nan 8.230 nan 0.000 0.500 118 G N -0.245 108.559 108.800 0.006 0.000 2.550 118 G HA2 0.563 4.524 3.960 0.001 0.000 0.293 118 G HA3 0.563 4.524 3.960 0.001 0.000 0.293 118 G C -1.836 173.056 174.900 -0.012 0.000 1.402 118 G CA -0.289 44.799 45.100 -0.020 0.000 0.784 118 G HN 0.782 nan 8.290 nan 0.000 0.482 119 c N 0.756 119.341 118.600 -0.026 0.000 2.303 119 c HA 0.931 5.501 4.570 0.001 0.000 0.326 119 c C 0.210 174.308 174.090 0.012 0.000 1.285 119 c CA -0.819 55.507 56.329 -0.006 0.000 1.675 119 c CB 0.467 42.967 42.510 -0.018 0.000 2.289 119 c HN 0.646 nan 8.230 nan 0.000 0.512 120 R N 0.000 120.517 120.500 0.029 0.000 2.786 120 R HA 0.000 4.340 4.340 0.001 0.000 0.208 120 R CA 0.000 56.124 56.100 0.040 0.000 0.921 120 R CB 0.000 30.315 30.300 0.024 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535