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 1e6c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEPIFMVGA RGCGMTTVGR ELARALGYEF VDTDIFMQHT SGMTVADVVA DATA SEQUENCE AEGWPGFRRR ESEALQAVAT PNRVVATGGG MVLLEQNRQF MRAHGTVVYL DATA SEQUENCE FAPAEELALR LQASLQAHQR PTLTGRPIAE EMEAVLRERE ALYQDVAHYV DATA SEQUENCE VDATQPPAAI VCELMQTMRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.339 55.300 0.064 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 T N -1.030 113.584 114.554 0.100 0.000 3.328 2 T HA 0.256 4.610 4.350 0.006 0.000 0.297 2 T C -0.635 174.070 174.700 0.010 0.000 0.882 2 T CA 0.041 62.193 62.100 0.086 0.000 0.906 2 T CB 0.196 69.078 68.868 0.025 0.000 1.210 2 T HN 0.528 nan 8.240 nan 0.000 0.631 3 E N 3.448 123.669 120.200 0.036 0.000 2.415 3 E HA 0.178 4.532 4.350 0.006 0.000 0.262 3 E C -2.389 174.193 176.600 -0.031 0.000 1.038 3 E CA -1.348 55.050 56.400 -0.003 0.000 0.921 3 E CB 0.447 30.162 29.700 0.024 0.000 0.950 3 E HN 0.308 nan 8.360 nan 0.000 0.438 4 P HA 0.030 nan 4.420 nan 0.000 0.269 4 P C -0.535 176.614 177.300 -0.252 0.000 1.215 4 P CA 0.408 63.346 63.100 -0.271 0.000 0.780 4 P CB 0.562 31.987 31.700 -0.458 0.000 0.898 5 I N 2.050 122.512 120.570 -0.180 0.000 2.330 5 I HA 0.258 4.432 4.170 0.006 0.000 0.289 5 I C -0.010 175.989 176.117 -0.197 0.000 1.001 5 I CA -0.714 60.547 61.300 -0.066 0.000 1.193 5 I CB 0.370 38.436 38.000 0.110 0.000 1.345 5 I HN 0.118 nan 8.210 nan 0.000 0.461 6 F N 6.336 126.386 119.950 0.168 0.000 2.411 6 F HA 0.445 4.973 4.527 0.002 0.000 0.350 6 F C 0.412 176.309 175.800 0.161 0.000 1.114 6 F CA -0.389 57.700 58.000 0.148 0.000 1.135 6 F CB 0.928 40.016 39.000 0.146 0.000 1.120 6 F HN 0.250 nan 8.300 nan 0.000 0.495 7 M N 4.980 124.770 119.600 0.317 0.000 2.180 7 M HA 0.565 5.049 4.480 0.006 0.000 0.350 7 M C -0.724 175.712 176.300 0.227 0.000 1.125 7 M CA -0.870 54.582 55.300 0.252 0.000 1.031 7 M CB 1.545 34.276 32.600 0.218 0.000 1.623 7 M HN 0.458 nan 8.290 nan 0.000 0.451 8 V N 0.488 120.521 119.914 0.199 0.000 3.001 8 V HA 1.135 5.259 4.120 0.006 0.000 0.314 8 V C -0.175 175.909 176.094 -0.017 0.000 1.099 8 V CA -0.292 62.081 62.300 0.122 0.000 0.989 8 V CB 1.523 33.429 31.823 0.139 0.000 1.040 8 V HN 1.051 nan 8.190 nan 0.000 0.434 9 G N 0.647 109.225 108.800 -0.370 0.000 2.369 9 G HA2 0.594 4.558 3.960 0.006 0.000 0.307 9 G HA3 0.594 4.558 3.960 0.006 0.000 0.307 9 G C -0.431 174.277 174.900 -0.321 0.000 1.327 9 G CA -0.079 44.572 45.100 -0.749 0.000 0.963 9 G HN 1.985 nan 8.290 nan 0.000 0.590 10 A N -0.083 122.644 122.820 -0.154 0.000 2.366 10 A HA 0.739 5.063 4.320 0.006 0.000 0.249 10 A C 0.784 178.396 177.584 0.047 0.000 1.084 10 A CA -0.126 51.953 52.037 0.070 0.000 0.794 10 A CB 0.283 19.342 19.000 0.100 0.000 1.034 10 A HN 0.739 nan 8.150 nan 0.000 0.491 11 R N -0.202 120.345 120.500 0.077 0.000 2.582 11 R HA 0.460 4.803 4.340 0.006 0.000 0.271 11 R C 1.080 177.406 176.300 0.044 0.000 1.078 11 R CA 0.504 56.644 56.100 0.066 0.000 1.127 11 R CB -0.020 30.329 30.300 0.081 0.000 1.038 11 R HN 1.798 nan 8.270 nan 0.000 0.500 12 G N 0.143 108.965 108.800 0.036 0.000 2.141 12 G HA2 -0.265 3.699 3.960 0.006 0.000 0.242 12 G HA3 -0.265 3.699 3.960 0.006 0.000 0.242 12 G C 0.336 175.238 174.900 0.003 0.000 0.982 12 G CA 0.117 45.229 45.100 0.019 0.000 0.662 12 G HN 0.588 nan 8.290 nan 0.000 0.527 13 C N 0.651 119.951 119.300 0.001 0.000 2.863 13 C HA 0.636 5.100 4.460 0.006 0.000 0.284 13 C C 1.972 176.956 174.990 -0.011 0.000 1.426 13 C CA 0.166 59.173 59.018 -0.019 0.000 1.782 13 C CB -0.714 27.004 27.740 -0.037 0.000 2.554 13 C HN 2.041 nan 8.230 nan 0.000 0.566 14 G N 1.449 110.248 108.800 -0.001 0.000 2.147 14 G HA2 -0.365 3.599 3.960 0.006 0.000 0.244 14 G HA3 -0.365 3.599 3.960 0.006 0.000 0.244 14 G C 0.780 175.686 174.900 0.010 0.000 1.005 14 G CA 0.655 45.753 45.100 -0.003 0.000 0.713 14 G HN 0.525 nan 8.290 nan 0.000 0.515 15 M N -0.033 119.591 119.600 0.040 0.000 2.080 15 M HA -0.114 4.370 4.480 0.006 0.000 0.260 15 M C 2.606 178.951 176.300 0.075 0.000 1.068 15 M CA 2.851 58.204 55.300 0.088 0.000 1.109 15 M CB -0.413 32.263 32.600 0.126 0.000 1.342 15 M HN 0.270 nan 8.290 nan 0.000 0.405 16 T N 0.225 114.802 114.554 0.038 0.000 2.652 16 T HA -0.148 4.206 4.350 0.006 0.000 0.267 16 T C 1.634 176.166 174.700 -0.280 0.000 1.039 16 T CA 2.143 64.168 62.100 -0.125 0.000 1.153 16 T CB -0.693 68.152 68.868 -0.039 0.000 0.863 16 T HN 0.502 nan 8.240 nan 0.000 0.428 17 T N 2.024 116.488 114.554 -0.149 0.000 2.652 17 T HA -0.095 4.259 4.350 0.006 0.000 0.267 17 T C 2.215 176.839 174.700 -0.127 0.000 1.039 17 T CA 1.201 63.220 62.100 -0.135 0.000 1.153 17 T CB -0.653 68.170 68.868 -0.074 0.000 0.863 17 T HN 0.154 nan 8.240 nan 0.000 0.428 18 V N 1.437 121.306 119.914 -0.076 0.000 2.343 18 V HA -0.099 4.025 4.120 0.006 0.000 0.247 18 V C 2.874 178.946 176.094 -0.037 0.000 1.051 18 V CA 1.945 64.220 62.300 -0.041 0.000 1.036 18 V CB -1.458 30.365 31.823 0.000 0.000 0.654 18 V HN 0.609 nan 8.190 nan 0.000 0.451 19 G N 0.413 109.189 108.800 -0.039 0.000 2.459 19 G HA2 -0.221 3.743 3.960 0.006 0.000 0.217 19 G HA3 -0.221 3.743 3.960 0.006 0.000 0.217 19 G C 1.686 176.525 174.900 -0.102 0.000 1.183 19 G CA 0.635 45.768 45.100 0.056 0.000 0.776 19 G HN 0.399 nan 8.290 nan 0.000 0.552 20 R N 0.667 120.890 120.500 -0.461 0.000 2.073 20 R HA -0.056 4.288 4.340 0.006 0.000 0.234 20 R C 2.373 178.605 176.300 -0.113 0.000 1.134 20 R CA 1.509 57.407 56.100 -0.337 0.000 0.952 20 R CB -0.792 29.289 30.300 -0.366 0.000 0.850 20 R HN 0.552 nan 8.270 nan 0.000 0.433 21 E N 1.467 121.601 120.200 -0.110 0.000 2.058 21 E HA -0.191 4.163 4.350 0.006 0.000 0.194 21 E C 1.952 178.530 176.600 -0.037 0.000 0.997 21 E CA 0.988 57.351 56.400 -0.061 0.000 0.801 21 E CB -0.301 29.365 29.700 -0.058 0.000 0.746 21 E HN 0.142 nan 8.360 nan 0.000 0.450 22 L N 0.576 121.784 121.223 -0.026 0.000 2.012 22 L HA -0.086 4.258 4.340 0.006 0.000 0.210 22 L C 2.332 179.192 176.870 -0.016 0.000 1.073 22 L CA 2.373 57.200 54.840 -0.022 0.000 0.748 22 L CB -1.160 40.904 42.059 0.009 0.000 0.891 22 L HN 0.267 nan 8.230 nan 0.000 0.431 23 A N -0.539 122.316 122.820 0.058 0.000 1.892 23 A HA -0.303 4.021 4.320 0.006 0.000 0.218 23 A C 2.545 180.168 177.584 0.064 0.000 1.188 23 A CA 2.094 54.204 52.037 0.122 0.000 0.631 23 A CB -0.721 18.410 19.000 0.218 0.000 0.822 23 A HN 0.507 nan 8.150 nan 0.000 0.447 24 R N -0.639 119.879 120.500 0.031 0.000 2.091 24 R HA -0.126 4.218 4.340 0.006 0.000 0.238 24 R C 2.243 178.536 176.300 -0.011 0.000 1.136 24 R CA 1.432 57.540 56.100 0.013 0.000 0.959 24 R CB -0.366 29.932 30.300 -0.002 0.000 0.856 24 R HN 0.481 nan 8.270 nan 0.000 0.437 25 A N 0.026 122.822 122.820 -0.039 0.000 2.066 25 A HA -0.025 4.299 4.320 0.006 0.000 0.218 25 A C 1.840 179.367 177.584 -0.094 0.000 1.157 25 A CA 0.860 52.861 52.037 -0.061 0.000 0.670 25 A CB -0.057 18.900 19.000 -0.071 0.000 0.804 25 A HN 0.327 nan 8.150 nan 0.000 0.453 26 L N -1.837 119.300 121.223 -0.144 0.000 2.616 26 L HA 0.263 4.607 4.340 0.006 0.000 0.229 26 L C 1.484 178.302 176.870 -0.087 0.000 1.110 26 L CA 0.486 55.173 54.840 -0.254 0.000 0.884 26 L CB 0.140 41.782 42.059 -0.695 0.000 1.115 26 L HN 0.508 nan 8.230 nan 0.000 0.481 27 G N -0.443 108.374 108.800 0.027 0.000 2.198 27 G HA2 -0.289 3.675 3.960 0.006 0.000 0.257 27 G HA3 -0.289 3.675 3.960 0.006 0.000 0.257 27 G C -0.208 174.859 174.900 0.279 0.000 1.042 27 G CA -0.182 44.990 45.100 0.120 0.000 0.791 27 G HN 0.117 nan 8.290 nan 0.000 0.502 28 Y N -0.234 120.081 120.300 0.025 0.000 2.519 28 Y HA 0.666 5.233 4.550 0.028 0.000 0.324 28 Y C 0.690 176.620 175.900 0.051 0.000 1.214 28 Y CA -2.016 56.102 58.100 0.029 0.000 1.260 28 Y CB 1.080 39.555 38.460 0.025 0.000 1.311 28 Y HN 0.276 nan 8.280 nan 0.000 0.505 29 E N 1.178 121.477 120.200 0.165 0.000 2.175 29 E HA 0.270 4.624 4.350 0.006 0.000 0.278 29 E C -1.661 175.038 176.600 0.165 0.000 0.969 29 E CA -0.565 55.914 56.400 0.132 0.000 0.796 29 E CB 0.803 30.532 29.700 0.049 0.000 1.104 29 E HN 0.407 nan 8.360 nan 0.000 0.395 30 F N 5.807 125.794 119.950 0.063 0.000 2.410 30 F HA 0.402 4.940 4.527 0.019 0.000 0.348 30 F C -0.744 175.088 175.800 0.054 0.000 1.106 30 F CA -0.320 57.716 58.000 0.059 0.000 1.163 30 F CB 0.785 39.820 39.000 0.058 0.000 1.129 30 F HN 0.233 nan 8.300 nan 0.000 0.516 31 V N 2.243 121.607 119.914 -0.917 0.000 3.130 31 V HA 0.664 4.788 4.120 0.006 0.000 0.310 31 V C -1.764 173.819 176.094 -0.852 0.000 1.158 31 V CA -0.768 61.142 62.300 -0.649 0.000 1.029 31 V CB 1.895 33.558 31.823 -0.266 0.000 1.057 31 V HN 0.738 nan 8.190 nan 0.000 0.436 32 D N 1.020 121.176 120.400 -0.406 0.000 2.736 32 D HA 0.363 5.006 4.640 0.006 0.000 0.243 32 D C 1.015 177.284 176.300 -0.051 0.000 1.304 32 D CA 0.436 54.310 54.000 -0.211 0.000 0.934 32 D CB 2.409 43.162 40.800 -0.078 0.000 1.382 32 D HN 0.959 nan 8.370 nan 0.000 0.571 33 T N 0.788 115.326 114.554 -0.028 0.000 2.759 33 T HA -0.185 4.169 4.350 0.006 0.000 0.269 33 T C 1.139 175.873 174.700 0.057 0.000 1.042 33 T CA 1.178 63.280 62.100 0.003 0.000 1.140 33 T CB 0.013 68.864 68.868 -0.028 0.000 0.864 33 T HN 0.223 nan 8.240 nan 0.000 0.455 34 D N 1.071 121.499 120.400 0.047 0.000 2.144 34 D HA 0.092 4.736 4.640 0.006 0.000 0.200 34 D C 2.057 178.357 176.300 0.000 0.000 0.978 34 D CA 0.603 54.632 54.000 0.048 0.000 0.833 34 D CB -0.282 40.559 40.800 0.068 0.000 0.961 34 D HN 0.466 nan 8.370 nan 0.000 0.470 35 I N -0.041 120.509 120.570 -0.033 0.000 2.252 35 I HA -0.226 3.948 4.170 0.006 0.000 0.245 35 I C 2.163 178.106 176.117 -0.289 0.000 1.102 35 I CA 0.497 61.678 61.300 -0.199 0.000 1.385 35 I CB -0.180 37.731 38.000 -0.149 0.000 1.064 35 I HN -0.081 nan 8.210 nan 0.000 0.414 36 F N 1.527 121.365 119.950 -0.188 0.000 2.126 36 F HA -0.256 4.268 4.527 -0.004 0.000 0.299 36 F C 2.495 178.248 175.800 -0.079 0.000 1.096 36 F CA 1.762 59.704 58.000 -0.096 0.000 1.255 36 F CB -0.184 38.779 39.000 -0.061 0.000 0.997 36 F HN -0.083 nan 8.300 nan 0.000 0.479 37 M N -0.376 119.284 119.600 0.101 0.000 2.132 37 M HA -0.242 4.241 4.480 0.006 0.000 0.263 37 M C 2.211 178.477 176.300 -0.056 0.000 1.065 37 M CA 1.695 57.002 55.300 0.011 0.000 1.122 37 M CB -0.611 31.989 32.600 0.001 0.000 1.365 37 M HN 0.238 nan 8.290 nan 0.000 0.411 38 Q N -0.608 119.143 119.800 -0.081 0.000 2.096 38 Q HA -0.202 4.142 4.340 0.006 0.000 0.204 38 Q C 1.760 177.748 176.000 -0.019 0.000 0.982 38 Q CA 1.635 57.401 55.803 -0.061 0.000 0.850 38 Q CB -0.298 28.380 28.738 -0.099 0.000 0.901 38 Q HN 0.684 nan 8.270 nan 0.000 0.422 39 H N -1.069 117.929 119.070 -0.120 0.000 2.357 39 H HA -0.076 4.481 4.556 0.000 0.000 0.301 39 H C 2.298 177.494 175.328 -0.220 0.000 1.082 39 H CA 1.433 57.377 56.048 -0.173 0.000 1.342 39 H CB 0.253 29.884 29.762 -0.218 0.000 1.389 39 H HN 0.377 nan 8.280 nan 0.000 0.511 40 T N -3.487 110.956 114.554 -0.185 0.000 3.037 40 T HA 0.105 4.459 4.350 0.006 0.000 0.252 40 T C 1.696 176.332 174.700 -0.106 0.000 1.073 40 T CA 0.497 62.473 62.100 -0.207 0.000 1.091 40 T CB 0.316 68.951 68.868 -0.388 0.000 0.935 40 T HN 0.009 nan 8.240 nan 0.000 0.488 41 S N 0.238 115.893 115.700 -0.074 0.000 2.603 41 S HA 0.617 5.091 4.470 0.006 0.000 0.232 41 S C 0.884 175.475 174.600 -0.014 0.000 1.016 41 S CA -0.037 58.139 58.200 -0.039 0.000 0.976 41 S CB 0.490 63.666 63.200 -0.040 0.000 0.921 41 S HN 1.127 nan 8.310 nan 0.000 0.516 42 G N 1.831 110.625 108.800 -0.009 0.000 2.710 42 G HA2 -0.164 3.800 3.960 0.006 0.000 0.668 42 G HA3 -0.164 3.800 3.960 0.006 0.000 0.668 42 G C 0.186 175.098 174.900 0.021 0.000 1.320 42 G CA -0.344 44.760 45.100 0.007 0.000 0.860 42 G HN 0.071 nan 8.290 nan 0.000 0.538 43 M N 0.842 120.455 119.600 0.022 0.000 2.595 43 M HA 0.172 4.656 4.480 0.006 0.000 0.248 43 M C 1.471 177.790 176.300 0.032 0.000 1.119 43 M CA 1.669 56.986 55.300 0.028 0.000 1.079 43 M CB -1.167 31.448 32.600 0.024 0.000 1.472 43 M HN 1.098 nan 8.290 nan 0.000 0.501 44 T N -3.223 111.347 114.554 0.027 0.000 2.893 44 T HA 0.537 4.891 4.350 0.006 0.000 0.291 44 T C 1.012 175.724 174.700 0.020 0.000 1.028 44 T CA -0.846 61.264 62.100 0.016 0.000 0.995 44 T CB 2.529 71.393 68.868 -0.007 0.000 1.051 44 T HN -0.154 nan 8.240 nan 0.000 0.470 45 V N 1.957 121.860 119.914 -0.019 0.000 2.379 45 V HA -0.032 4.092 4.120 0.006 0.000 0.245 45 V C 3.094 179.067 176.094 -0.201 0.000 1.044 45 V CA 2.170 64.388 62.300 -0.137 0.000 1.036 45 V CB -1.466 30.191 31.823 -0.276 0.000 0.664 45 V HN 1.091 nan 8.190 nan 0.000 0.453 46 A N 0.359 123.095 122.820 -0.140 0.000 1.873 46 A HA -0.313 4.011 4.320 0.006 0.000 0.218 46 A C 1.985 179.499 177.584 -0.118 0.000 1.193 46 A CA 2.374 54.330 52.037 -0.135 0.000 0.629 46 A CB -0.781 18.174 19.000 -0.075 0.000 0.826 46 A HN 0.534 nan 8.150 nan 0.000 0.447 47 D N -0.466 119.891 120.400 -0.071 0.000 2.117 47 D HA -0.098 4.546 4.640 0.006 0.000 0.197 47 D C 2.082 178.346 176.300 -0.059 0.000 0.987 47 D CA 1.473 55.441 54.000 -0.054 0.000 0.829 47 D CB -0.465 40.317 40.800 -0.029 0.000 0.961 47 D HN 0.256 nan 8.370 nan 0.000 0.460 48 V N 0.475 120.360 119.914 -0.048 0.000 2.270 48 V HA -0.185 3.939 4.120 0.006 0.000 0.245 48 V C 2.661 178.691 176.094 -0.107 0.000 1.043 48 V CA 1.011 63.296 62.300 -0.025 0.000 1.014 48 V CB -0.586 31.297 31.823 0.099 0.000 0.645 48 V HN 0.052 nan 8.190 nan 0.000 0.447 49 V N 0.485 120.244 119.914 -0.258 0.000 2.343 49 V HA -0.255 3.869 4.120 0.006 0.000 0.247 49 V C 2.759 178.713 176.094 -0.233 0.000 1.051 49 V CA 2.017 64.069 62.300 -0.414 0.000 1.036 49 V CB -1.197 30.123 31.823 -0.839 0.000 0.654 49 V HN 0.551 nan 8.190 nan 0.000 0.451 50 A N -0.072 122.647 122.820 -0.168 0.000 1.908 50 A HA -0.141 4.183 4.320 0.006 0.000 0.218 50 A C 2.371 179.913 177.584 -0.070 0.000 1.181 50 A CA 2.300 54.277 52.037 -0.100 0.000 0.627 50 A CB -0.687 18.270 19.000 -0.073 0.000 0.818 50 A HN 0.583 nan 8.150 nan 0.000 0.445 51 A N -1.076 121.706 122.820 -0.064 0.000 1.930 51 A HA 0.043 4.367 4.320 0.006 0.000 0.215 51 A C 1.700 179.264 177.584 -0.035 0.000 1.176 51 A CA 1.431 53.443 52.037 -0.041 0.000 0.632 51 A CB -0.126 18.854 19.000 -0.033 0.000 0.819 51 A HN 0.568 nan 8.150 nan 0.000 0.445 52 E N -1.772 118.402 120.200 -0.043 0.000 2.676 52 E HA 0.385 4.739 4.350 0.006 0.000 0.225 52 E C 0.620 177.210 176.600 -0.017 0.000 0.944 52 E CA 0.070 56.456 56.400 -0.023 0.000 1.156 52 E CB 0.817 30.510 29.700 -0.012 0.000 1.117 52 E HN 0.671 nan 8.360 nan 0.000 0.523 53 G N 0.938 109.703 108.800 -0.057 0.000 2.796 53 G HA2 -0.304 3.659 3.960 0.006 0.000 0.226 53 G HA3 -0.304 3.659 3.960 0.006 0.000 0.226 53 G C 0.093 174.955 174.900 -0.064 0.000 1.381 53 G CA -0.117 44.948 45.100 -0.058 0.000 0.867 53 G HN 0.285 nan 8.290 nan 0.000 0.552 54 W N 0.335 121.664 121.300 0.049 0.000 2.363 54 W HA 0.065 4.728 4.660 0.005 0.000 0.296 54 W C 0.173 176.763 176.519 0.119 0.000 1.212 54 W CA 2.115 59.507 57.345 0.078 0.000 1.260 54 W CB -0.993 28.480 29.460 0.022 0.000 1.131 54 W HN 0.535 nan 8.180 nan 0.000 0.530 55 P HA -0.108 nan 4.420 nan 0.000 0.218 55 P C 1.689 179.065 177.300 0.127 0.000 1.149 55 P CA 2.310 65.512 63.100 0.171 0.000 0.817 55 P CB -0.393 31.374 31.700 0.112 0.000 0.785 56 G N -1.654 107.207 108.800 0.102 0.000 2.464 56 G HA2 -0.206 3.758 3.960 0.006 0.000 0.217 56 G HA3 -0.206 3.758 3.960 0.006 0.000 0.217 56 G C 1.299 176.236 174.900 0.061 0.000 1.138 56 G CA -0.055 45.077 45.100 0.053 0.000 0.793 56 G HN 0.186 nan 8.290 nan 0.000 0.539 57 F N 1.821 121.755 119.950 -0.027 0.000 2.084 57 F HA 0.023 4.558 4.527 0.013 0.000 0.296 57 F C 2.764 178.594 175.800 0.050 0.000 1.111 57 F CA 1.243 59.230 58.000 -0.020 0.000 1.224 57 F CB 0.110 39.057 39.000 -0.089 0.000 0.991 57 F HN -0.098 nan 8.300 nan 0.000 0.471 58 R N 0.545 121.191 120.500 0.244 0.000 2.091 58 R HA -0.194 4.150 4.340 0.006 0.000 0.238 58 R C 2.321 178.593 176.300 -0.047 0.000 1.136 58 R CA 1.705 57.865 56.100 0.099 0.000 0.959 58 R CB -1.140 29.270 30.300 0.182 0.000 0.856 58 R HN 0.360 nan 8.270 nan 0.000 0.437 59 R N 0.966 121.448 120.500 -0.030 0.000 2.081 59 R HA -0.069 4.275 4.340 0.006 0.000 0.235 59 R C 2.248 178.484 176.300 -0.108 0.000 1.131 59 R CA 1.502 57.566 56.100 -0.060 0.000 0.960 59 R CB -0.108 30.175 30.300 -0.028 0.000 0.856 59 R HN 0.098 nan 8.270 nan 0.000 0.436 60 R N 0.047 120.461 120.500 -0.144 0.000 2.120 60 R HA -0.144 4.199 4.340 0.006 0.000 0.234 60 R C 2.303 178.487 176.300 -0.192 0.000 1.123 60 R CA 1.684 57.691 56.100 -0.155 0.000 0.975 60 R CB -0.214 29.968 30.300 -0.197 0.000 0.866 60 R HN 0.476 nan 8.270 nan 0.000 0.446 61 E N 0.289 120.312 120.200 -0.294 0.000 2.072 61 E HA -0.133 4.221 4.350 0.006 0.000 0.191 61 E C 1.608 178.090 176.600 -0.198 0.000 0.985 61 E CA 1.368 57.613 56.400 -0.258 0.000 0.801 61 E CB 0.125 29.647 29.700 -0.297 0.000 0.750 61 E HN 0.123 nan 8.360 nan 0.000 0.452 62 S N 0.618 116.203 115.700 -0.191 0.000 2.383 62 S HA -0.138 4.336 4.470 0.006 0.000 0.227 62 S C 1.718 176.145 174.600 -0.287 0.000 1.026 62 S CA 1.275 59.336 58.200 -0.232 0.000 0.981 62 S CB -0.179 62.913 63.200 -0.180 0.000 0.818 62 S HN 0.325 nan 8.310 nan 0.000 0.472 63 E N 1.195 121.269 120.200 -0.211 0.000 2.150 63 E HA -0.023 4.331 4.350 0.006 0.000 0.193 63 E C 2.284 178.733 176.600 -0.251 0.000 0.985 63 E CA 0.851 57.134 56.400 -0.196 0.000 0.814 63 E CB -0.205 29.441 29.700 -0.090 0.000 0.752 63 E HN 0.499 nan 8.360 nan 0.000 0.466 64 A N 1.098 123.781 122.820 -0.229 0.000 1.898 64 A HA -0.162 4.162 4.320 0.006 0.000 0.216 64 A C 2.151 179.430 177.584 -0.507 0.000 1.181 64 A CA 0.979 52.754 52.037 -0.437 0.000 0.620 64 A CB -0.522 18.409 19.000 -0.115 0.000 0.819 64 A HN 0.245 nan 8.150 nan 0.000 0.442 65 L N 0.031 121.039 121.223 -0.358 0.000 2.012 65 L HA -0.230 4.114 4.340 0.006 0.000 0.210 65 L C 2.491 179.133 176.870 -0.380 0.000 1.073 65 L CA 2.462 57.113 54.840 -0.315 0.000 0.748 65 L CB -0.662 41.190 42.059 -0.344 0.000 0.891 65 L HN 0.525 nan 8.230 nan 0.000 0.431 66 Q N -0.761 118.686 119.800 -0.589 0.000 2.119 66 Q HA -0.102 4.242 4.340 0.006 0.000 0.201 66 Q C 2.241 178.092 176.000 -0.248 0.000 0.972 66 Q CA 1.329 56.800 55.803 -0.554 0.000 0.847 66 Q CB -0.355 28.033 28.738 -0.584 0.000 0.903 66 Q HN 0.690 nan 8.270 nan 0.000 0.433 67 A N 1.046 123.670 122.820 -0.325 0.000 1.898 67 A HA -0.112 4.211 4.320 0.006 0.000 0.216 67 A C 2.263 179.677 177.584 -0.283 0.000 1.181 67 A CA 1.577 53.438 52.037 -0.293 0.000 0.620 67 A CB -0.611 18.165 19.000 -0.373 0.000 0.819 67 A HN 0.317 nan 8.150 nan 0.000 0.442 68 V N -3.441 116.249 119.914 -0.373 0.000 3.406 68 V HA 0.469 4.592 4.120 0.006 0.000 0.263 68 V C 1.453 177.483 176.094 -0.107 0.000 1.172 68 V CA 0.606 62.761 62.300 -0.242 0.000 1.140 68 V CB -0.947 30.696 31.823 -0.300 0.000 0.784 68 V HN 0.555 nan 8.190 nan 0.000 0.467 69 A N 2.441 125.254 122.820 -0.013 0.000 3.048 69 A HA 0.501 4.825 4.320 0.006 0.000 0.264 69 A C 0.855 178.457 177.584 0.031 0.000 1.796 69 A CA 0.602 52.690 52.037 0.083 0.000 1.445 69 A CB -1.557 17.701 19.000 0.431 0.000 1.074 69 A HN 0.798 nan 8.150 nan 0.000 0.621 70 T N -1.778 112.745 114.554 -0.052 0.000 2.949 70 T HA 0.686 5.040 4.350 0.006 0.000 0.287 70 T C -3.004 171.621 174.700 -0.126 0.000 1.034 70 T CA -2.399 59.668 62.100 -0.055 0.000 1.018 70 T CB 1.212 70.051 68.868 -0.049 0.000 1.135 70 T HN 0.120 nan 8.240 nan 0.000 0.532 71 P HA 0.172 nan 4.420 nan 0.000 0.269 71 P C -0.092 176.996 177.300 -0.355 0.000 1.217 71 P CA 0.058 63.037 63.100 -0.202 0.000 0.783 71 P CB 0.042 31.665 31.700 -0.127 0.000 0.898 72 N N -0.179 118.113 118.700 -0.681 0.000 2.740 72 N HA -0.197 4.546 4.740 0.006 0.000 0.248 72 N C -0.583 174.350 175.510 -0.961 0.000 1.062 72 N CA 1.049 53.322 53.050 -1.295 0.000 0.704 72 N CB -1.087 37.078 38.487 -0.536 0.000 0.968 72 N HN 0.547 nan 8.380 nan 0.000 0.547 73 R N -0.547 119.521 120.500 -0.720 0.000 2.673 73 R HA 0.586 4.929 4.340 0.006 0.000 0.281 73 R C -0.607 175.670 176.300 -0.038 0.000 0.991 73 R CA -0.783 55.172 56.100 -0.242 0.000 0.896 73 R CB 2.119 32.298 30.300 -0.201 0.000 1.201 73 R HN -0.099 nan 8.270 nan 0.000 0.457 74 V N 3.445 123.425 119.914 0.110 0.000 2.350 74 V HA 0.275 4.399 4.120 0.006 0.000 0.276 74 V C -0.260 175.823 176.094 -0.019 0.000 1.028 74 V CA -0.659 61.723 62.300 0.136 0.000 0.860 74 V CB 1.603 33.600 31.823 0.291 0.000 0.990 74 V HN 0.437 nan 8.190 nan 0.000 0.453 75 V N 4.913 124.779 119.914 -0.081 0.000 2.328 75 V HA 0.633 4.757 4.120 0.006 0.000 0.278 75 V C 0.616 176.728 176.094 0.031 0.000 1.021 75 V CA -0.608 61.626 62.300 -0.109 0.000 0.838 75 V CB 1.370 33.157 31.823 -0.060 0.000 0.999 75 V HN 0.930 nan 8.190 nan 0.000 0.447 76 A N 4.271 127.062 122.820 -0.049 0.000 2.363 76 A HA 0.717 5.041 4.320 0.006 0.000 0.270 76 A C 0.597 178.235 177.584 0.090 0.000 1.121 76 A CA -0.048 52.057 52.037 0.114 0.000 0.800 76 A CB 0.443 19.575 19.000 0.219 0.000 1.052 76 A HN 0.941 nan 8.150 nan 0.000 0.493 77 T N -0.027 114.607 114.554 0.134 0.000 2.932 77 T HA 0.694 5.048 4.350 0.006 0.000 0.289 77 T C 0.476 175.247 174.700 0.119 0.000 1.039 77 T CA -0.050 62.121 62.100 0.117 0.000 1.024 77 T CB 1.449 70.397 68.868 0.134 0.000 1.090 77 T HN 1.206 nan 8.240 nan 0.000 0.496 78 G N -0.239 108.626 108.800 0.109 0.000 2.544 78 G HA2 0.419 4.383 3.960 0.006 0.000 0.242 78 G HA3 0.419 4.383 3.960 0.006 0.000 0.242 78 G C 1.135 176.133 174.900 0.164 0.000 1.247 78 G CA -0.393 44.786 45.100 0.131 0.000 0.840 78 G HN 1.106 nan 8.290 nan 0.000 0.578 79 G N 0.482 109.388 108.800 0.176 0.000 2.432 79 G HA2 0.007 3.970 3.960 0.006 0.000 0.219 79 G HA3 0.007 3.970 3.960 0.006 0.000 0.219 79 G C 1.450 176.486 174.900 0.227 0.000 1.135 79 G CA 1.149 46.390 45.100 0.235 0.000 0.767 79 G HN 0.992 nan 8.290 nan 0.000 0.550 80 G N -0.036 108.861 108.800 0.163 0.000 3.233 80 G HA2 0.203 4.167 3.960 0.006 0.000 0.227 80 G HA3 0.203 4.167 3.960 0.006 0.000 0.227 80 G C 1.358 176.311 174.900 0.089 0.000 1.175 80 G CA 0.477 45.642 45.100 0.107 0.000 0.781 80 G HN 0.356 nan 8.290 nan 0.000 0.542 81 M N 1.425 121.086 119.600 0.102 0.000 2.279 81 M HA -0.035 4.449 4.480 0.006 0.000 0.264 81 M C 2.285 178.592 176.300 0.011 0.000 1.062 81 M CA 1.437 56.768 55.300 0.052 0.000 1.099 81 M CB 0.004 32.636 32.600 0.053 0.000 1.394 81 M HN 0.156 nan 8.290 nan 0.000 0.426 82 V N -2.536 117.382 119.914 0.007 0.000 3.461 82 V HA -0.015 4.109 4.120 0.006 0.000 0.267 82 V C 1.857 177.893 176.094 -0.097 0.000 1.186 82 V CA 0.858 63.125 62.300 -0.054 0.000 1.154 82 V CB -1.262 30.508 31.823 -0.088 0.000 0.802 82 V HN 0.497 nan 8.190 nan 0.000 0.474 83 L N -0.120 121.054 121.223 -0.082 0.000 2.191 83 L HA 0.095 4.439 4.340 0.006 0.000 0.212 83 L C 1.201 178.035 176.870 -0.060 0.000 1.103 83 L CA 1.114 55.902 54.840 -0.086 0.000 0.769 83 L CB -0.270 41.749 42.059 -0.067 0.000 0.908 83 L HN 0.280 nan 8.230 nan 0.000 0.438 84 L N 0.180 121.379 121.223 -0.039 0.000 2.289 84 L HA 0.096 4.440 4.340 0.006 0.000 0.285 84 L C 1.409 178.257 176.870 -0.036 0.000 1.049 84 L CA -0.110 54.712 54.840 -0.031 0.000 0.804 84 L CB 1.813 43.862 42.059 -0.017 0.000 1.195 84 L HN 0.044 nan 8.230 nan 0.000 0.428 85 E N 2.094 122.274 120.200 -0.033 0.000 2.130 85 E HA -0.307 4.047 4.350 0.006 0.000 0.196 85 E C 1.765 178.355 176.600 -0.016 0.000 0.998 85 E CA 2.034 58.417 56.400 -0.029 0.000 0.806 85 E CB 0.189 29.875 29.700 -0.024 0.000 0.738 85 E HN 0.798 nan 8.360 nan 0.000 0.459 86 Q N 0.045 119.839 119.800 -0.010 0.000 2.135 86 Q HA -0.207 4.137 4.340 0.006 0.000 0.204 86 Q C 1.719 177.727 176.000 0.013 0.000 0.981 86 Q CA 1.662 57.469 55.803 0.006 0.000 0.856 86 Q CB -0.287 28.449 28.738 -0.003 0.000 0.902 86 Q HN 0.185 nan 8.270 nan 0.000 0.425 87 N N 0.910 119.595 118.700 -0.026 0.000 2.142 87 N HA -0.077 4.667 4.740 0.006 0.000 0.186 87 N C 1.771 177.265 175.510 -0.025 0.000 1.023 87 N CA 1.361 54.384 53.050 -0.045 0.000 0.852 87 N CB -0.271 38.169 38.487 -0.078 0.000 0.998 87 N HN 0.343 nan 8.380 nan 0.000 0.424 88 R N 1.106 121.584 120.500 -0.037 0.000 2.083 88 R HA -0.098 4.246 4.340 0.006 0.000 0.237 88 R C 2.176 178.456 176.300 -0.034 0.000 1.137 88 R CA 1.301 57.369 56.100 -0.053 0.000 0.951 88 R CB -0.335 29.931 30.300 -0.056 0.000 0.851 88 R HN 0.457 nan 8.270 nan 0.000 0.434 89 Q N -0.301 119.500 119.800 0.002 0.000 2.084 89 Q HA -0.178 4.166 4.340 0.006 0.000 0.202 89 Q C 1.933 177.972 176.000 0.066 0.000 0.978 89 Q CA 1.513 57.329 55.803 0.022 0.000 0.844 89 Q CB -0.257 28.501 28.738 0.032 0.000 0.898 89 Q HN 0.275 nan 8.270 nan 0.000 0.426 90 F N 1.014 120.941 119.950 -0.039 0.000 2.126 90 F HA -0.224 4.296 4.527 -0.011 0.000 0.299 90 F C 2.075 177.873 175.800 -0.003 0.000 1.096 90 F CA 1.455 59.452 58.000 -0.006 0.000 1.255 90 F CB -0.031 38.877 39.000 -0.153 0.000 0.997 90 F HN -0.003 nan 8.300 nan 0.000 0.479 91 M N -0.231 119.307 119.600 -0.103 0.000 2.067 91 M HA -0.201 4.282 4.480 0.006 0.000 0.260 91 M C 2.373 178.637 176.300 -0.061 0.000 1.069 91 M CA 1.798 56.830 55.300 -0.448 0.000 1.117 91 M CB -0.494 31.754 32.600 -0.586 0.000 1.334 91 M HN 0.044 nan 8.290 nan 0.000 0.407 92 R N -0.016 120.469 120.500 -0.026 0.000 2.096 92 R HA -0.090 4.253 4.340 0.006 0.000 0.235 92 R C 2.221 178.564 176.300 0.071 0.000 1.127 92 R CA 1.503 57.641 56.100 0.063 0.000 0.968 92 R CB -0.468 29.805 30.300 -0.045 0.000 0.861 92 R HN 0.377 nan 8.270 nan 0.000 0.440 93 A N 0.084 122.892 122.820 -0.020 0.000 2.014 93 A HA -0.117 4.207 4.320 0.006 0.000 0.218 93 A C 1.139 178.527 177.584 -0.327 0.000 1.163 93 A CA 1.226 53.171 52.037 -0.153 0.000 0.652 93 A CB -0.247 18.642 19.000 -0.185 0.000 0.808 93 A HN 0.327 nan 8.150 nan 0.000 0.449 94 H N -1.976 116.984 119.070 -0.183 0.000 2.705 94 H HA 0.441 5.001 4.556 0.006 0.000 0.269 94 H C 0.989 176.370 175.328 0.088 0.000 0.998 94 H CA 0.427 56.397 56.048 -0.130 0.000 1.193 94 H CB 0.705 30.241 29.762 -0.377 0.000 1.485 94 H HN 0.583 nan 8.280 nan 0.000 0.521 95 G N -1.182 107.800 108.800 0.304 0.000 2.427 95 G HA2 0.230 4.194 3.960 0.006 0.000 0.306 95 G HA3 0.230 4.194 3.960 0.006 0.000 0.306 95 G C -1.173 173.909 174.900 0.302 0.000 1.280 95 G CA -0.806 44.441 45.100 0.246 0.000 0.837 95 G HN -0.030 nan 8.290 nan 0.000 0.482 96 T N 0.592 115.282 114.554 0.227 0.000 2.799 96 T HA 0.545 4.899 4.350 0.006 0.000 0.286 96 T C -0.152 174.822 174.700 0.457 0.000 0.973 96 T CA -0.175 62.065 62.100 0.234 0.000 1.035 96 T CB 1.433 70.401 68.868 0.168 0.000 0.932 96 T HN 0.550 nan 8.240 nan 0.000 0.469 97 V N 4.164 124.453 119.914 0.625 0.000 2.370 97 V HA 0.495 4.619 4.120 0.006 0.000 0.283 97 V C -0.034 176.278 176.094 0.364 0.000 1.023 97 V CA -0.814 61.748 62.300 0.437 0.000 0.857 97 V CB 1.571 33.535 31.823 0.237 0.000 0.985 97 V HN 0.661 nan 8.190 nan 0.000 0.443 98 V N 6.715 126.839 119.914 0.350 0.000 2.384 98 V HA 0.536 4.660 4.120 0.006 0.000 0.287 98 V C -1.200 175.082 176.094 0.314 0.000 1.020 98 V CA -0.559 61.941 62.300 0.334 0.000 0.850 98 V CB 1.400 33.395 31.823 0.286 0.000 0.987 98 V HN 0.774 nan 8.190 nan 0.000 0.436 99 Y N 7.217 127.604 120.300 0.145 0.000 2.367 99 Y HA 0.537 5.090 4.550 0.006 0.000 0.342 99 Y C -0.341 175.614 175.900 0.090 0.000 0.979 99 Y CA -1.456 56.696 58.100 0.088 0.000 1.161 99 Y CB 1.117 39.641 38.460 0.107 0.000 1.155 99 Y HN 0.626 nan 8.280 nan 0.000 0.503 100 L N 8.885 130.164 121.223 0.093 0.000 2.356 100 L HA 0.156 4.500 4.340 0.006 0.000 0.282 100 L C -0.373 176.302 176.870 -0.326 0.000 1.132 100 L CA -0.307 54.481 54.840 -0.086 0.000 0.923 100 L CB -0.467 41.590 42.059 -0.003 0.000 1.278 100 L HN 0.574 nan 8.230 nan 0.000 0.436 101 F N 3.670 123.186 119.950 -0.722 0.000 2.412 101 F HA 0.563 5.093 4.527 0.005 0.000 0.348 101 F C 0.198 175.832 175.800 -0.276 0.000 1.102 101 F CA -0.552 56.968 58.000 -0.800 0.000 1.196 101 F CB 0.900 39.455 39.000 -0.741 0.000 1.144 101 F HN 0.398 nan 8.300 nan 0.000 0.541 102 A N 7.460 129.674 122.820 -1.011 0.000 2.381 102 A HA 0.646 4.970 4.320 0.006 0.000 0.299 102 A C -2.846 174.101 177.584 -1.061 0.000 1.049 102 A CA -1.837 49.690 52.037 -0.851 0.000 0.715 102 A CB 0.735 19.527 19.000 -0.347 0.000 1.222 102 A HN 0.530 nan 8.150 nan 0.000 0.428 103 P HA 0.122 nan 4.420 nan 0.000 0.265 103 P C 1.073 178.281 177.300 -0.154 0.000 1.187 103 P CA 0.693 63.559 63.100 -0.391 0.000 0.766 103 P CB 0.739 32.386 31.700 -0.088 0.000 0.820 104 A N 3.283 126.098 122.820 -0.008 0.000 1.978 104 A HA -0.236 4.088 4.320 0.006 0.000 0.220 104 A C 1.989 179.581 177.584 0.014 0.000 1.170 104 A CA 1.656 53.711 52.037 0.031 0.000 0.636 104 A CB -1.045 17.998 19.000 0.072 0.000 0.810 104 A HN 0.629 nan 8.150 nan 0.000 0.448 105 E N -0.978 119.230 120.200 0.014 0.000 2.106 105 E HA -0.209 4.145 4.350 0.006 0.000 0.192 105 E C 2.044 178.641 176.600 -0.005 0.000 0.984 105 E CA 1.249 57.655 56.400 0.011 0.000 0.806 105 E CB -0.045 29.666 29.700 0.019 0.000 0.750 105 E HN 0.715 nan 8.360 nan 0.000 0.458 106 E N 0.980 121.162 120.200 -0.029 0.000 2.072 106 E HA -0.119 4.235 4.350 0.006 0.000 0.190 106 E C 1.901 178.484 176.600 -0.030 0.000 0.982 106 E CA 0.842 57.219 56.400 -0.038 0.000 0.803 106 E CB -0.161 29.496 29.700 -0.072 0.000 0.755 106 E HN 0.194 nan 8.360 nan 0.000 0.453 107 L N 0.056 121.260 121.223 -0.032 0.000 2.046 107 L HA -0.135 4.208 4.340 0.006 0.000 0.208 107 L C 2.564 179.436 176.870 0.004 0.000 1.077 107 L CA 1.170 56.005 54.840 -0.009 0.000 0.747 107 L CB -0.783 41.281 42.059 0.008 0.000 0.896 107 L HN 0.219 nan 8.230 nan 0.000 0.432 108 A N 0.344 123.168 122.820 0.006 0.000 1.902 108 A HA -0.166 4.157 4.320 0.006 0.000 0.217 108 A C 2.275 179.864 177.584 0.008 0.000 1.181 108 A CA 1.433 53.476 52.037 0.009 0.000 0.623 108 A CB -0.699 18.308 19.000 0.011 0.000 0.818 108 A HN 0.361 nan 8.150 nan 0.000 0.443 109 L N -1.198 120.028 121.223 0.006 0.000 2.131 109 L HA -0.182 4.162 4.340 0.006 0.000 0.210 109 L C 2.850 179.724 176.870 0.007 0.000 1.092 109 L CA 1.313 56.157 54.840 0.007 0.000 0.759 109 L CB -0.388 41.674 42.059 0.005 0.000 0.903 109 L HN 0.364 nan 8.230 nan 0.000 0.435 110 R N -0.294 120.208 120.500 0.003 0.000 2.092 110 R HA -0.105 4.239 4.340 0.006 0.000 0.231 110 R C 2.283 178.587 176.300 0.007 0.000 1.119 110 R CA 1.037 57.139 56.100 0.004 0.000 0.970 110 R CB -0.289 30.011 30.300 0.000 0.000 0.864 110 R HN 0.296 nan 8.270 nan 0.000 0.440 111 L N 0.685 121.913 121.223 0.009 0.000 2.017 111 L HA -0.228 4.116 4.340 0.006 0.000 0.208 111 L C 2.513 179.388 176.870 0.008 0.000 1.073 111 L CA 1.522 56.368 54.840 0.010 0.000 0.745 111 L CB -0.387 41.678 42.059 0.011 0.000 0.894 111 L HN 0.236 nan 8.230 nan 0.000 0.432 112 Q N -0.389 119.416 119.800 0.009 0.000 2.061 112 Q HA -0.241 4.103 4.340 0.006 0.000 0.204 112 Q C 2.408 178.412 176.000 0.007 0.000 0.984 112 Q CA 1.788 57.597 55.803 0.010 0.000 0.846 112 Q CB -0.378 28.369 28.738 0.016 0.000 0.902 112 Q HN 0.570 nan 8.270 nan 0.000 0.421 113 A N 1.076 123.901 122.820 0.009 0.000 1.917 113 A HA -0.249 4.075 4.320 0.006 0.000 0.219 113 A C 2.232 179.816 177.584 -0.002 0.000 1.182 113 A CA 2.049 54.090 52.037 0.006 0.000 0.633 113 A CB -0.805 18.200 19.000 0.009 0.000 0.819 113 A HN 0.479 nan 8.150 nan 0.000 0.448 114 S N -1.347 114.353 115.700 0.001 0.000 2.489 114 S HA 0.148 4.622 4.470 0.006 0.000 0.228 114 S C 1.497 176.094 174.600 -0.005 0.000 0.995 114 S CA 1.208 59.407 58.200 -0.001 0.000 0.934 114 S CB -0.215 62.987 63.200 0.004 0.000 0.771 114 S HN 0.434 nan 8.310 nan 0.000 0.522 115 L N -0.778 120.441 121.223 -0.006 0.000 2.685 115 L HA 0.423 4.767 4.340 0.006 0.000 0.235 115 L C 0.505 177.365 176.870 -0.017 0.000 1.070 115 L CA 0.071 54.906 54.840 -0.009 0.000 0.888 115 L CB 0.308 42.366 42.059 -0.003 0.000 1.203 115 L HN 0.205 nan 8.230 nan 0.000 0.499 116 Q N -1.108 118.680 119.800 -0.020 0.000 2.347 116 Q HA 0.486 4.830 4.340 0.006 0.000 0.271 116 Q C 0.437 176.398 176.000 -0.064 0.000 1.064 116 Q CA -0.015 55.769 55.803 -0.031 0.000 0.800 116 Q CB 2.550 31.282 28.738 -0.009 0.000 1.304 116 Q HN 0.133 nan 8.270 nan 0.000 0.438 117 A N 2.583 125.325 122.820 -0.130 0.000 1.908 117 A HA -0.135 4.189 4.320 0.006 0.000 0.218 117 A C 0.472 177.798 177.584 -0.429 0.000 1.181 117 A CA 1.618 53.472 52.037 -0.306 0.000 0.627 117 A CB -0.106 18.655 19.000 -0.397 0.000 0.818 117 A HN 0.731 nan 8.150 nan 0.000 0.445 118 H N -3.866 115.205 119.070 0.002 0.000 3.318 118 H HA 0.533 5.092 4.556 0.006 0.000 0.291 118 H C -1.155 174.174 175.328 0.002 0.000 1.628 118 H CA -0.643 55.406 56.048 0.002 0.000 1.202 118 H CB 0.492 30.255 29.762 0.002 0.000 1.802 118 H HN 0.190 nan 8.280 nan 0.000 0.671 119 Q N 1.400 121.301 119.800 0.168 0.000 3.122 119 Q HA 0.235 4.579 4.340 0.006 0.000 0.282 119 Q C -0.802 175.232 176.000 0.056 0.000 0.947 119 Q CA -0.589 55.263 55.803 0.082 0.000 0.812 119 Q CB 0.527 29.296 28.738 0.053 0.000 1.333 119 Q HN 0.430 nan 8.270 nan 0.000 0.430 120 R N 0.698 121.233 120.500 0.059 0.000 2.491 120 R HA 0.424 4.768 4.340 0.006 0.000 0.283 120 R C -2.215 174.100 176.300 0.024 0.000 1.072 120 R CA -1.103 55.018 56.100 0.034 0.000 1.048 120 R CB -0.124 30.195 30.300 0.033 0.000 0.983 120 R HN 0.083 nan 8.270 nan 0.000 0.450 121 P HA 0.051 nan 4.420 nan 0.000 0.266 121 P C -0.950 176.357 177.300 0.012 0.000 1.195 121 P CA -0.019 63.089 63.100 0.013 0.000 0.768 121 P CB 0.958 32.663 31.700 0.009 0.000 0.838 122 T N -1.077 113.484 114.554 0.011 0.000 2.896 122 T HA 0.308 4.662 4.350 0.006 0.000 0.297 122 T C 0.793 175.497 174.700 0.007 0.000 1.108 122 T CA -0.951 61.154 62.100 0.009 0.000 1.004 122 T CB 0.986 69.860 68.868 0.010 0.000 1.159 122 T HN 0.195 nan 8.240 nan 0.000 0.499 123 L N 1.160 122.386 121.223 0.006 0.000 2.013 123 L HA -0.118 4.226 4.340 0.006 0.000 0.212 123 L C 2.750 179.622 176.870 0.004 0.000 1.073 123 L CA 2.569 57.411 54.840 0.004 0.000 0.753 123 L CB -0.490 41.571 42.059 0.003 0.000 0.890 123 L HN 1.081 nan 8.230 nan 0.000 0.432 124 T N -4.524 110.032 114.554 0.004 0.000 3.100 124 T HA 0.038 4.391 4.350 0.006 0.000 0.253 124 T C 1.708 176.410 174.700 0.004 0.000 1.118 124 T CA 0.458 62.560 62.100 0.003 0.000 1.058 124 T CB -0.070 68.799 68.868 0.002 0.000 0.953 124 T HN 0.397 nan 8.240 nan 0.000 0.515 125 G N 1.827 110.630 108.800 0.006 0.000 2.446 125 G HA2 -0.227 3.737 3.960 0.006 0.000 0.217 125 G HA3 -0.227 3.737 3.960 0.006 0.000 0.217 125 G C 1.700 176.604 174.900 0.006 0.000 1.168 125 G CA 0.713 45.818 45.100 0.007 0.000 0.771 125 G HN 0.557 nan 8.290 nan 0.000 0.551 126 R N 0.837 121.341 120.500 0.006 0.000 2.062 126 R HA -0.015 4.329 4.340 0.006 0.000 0.229 126 R C -0.039 176.263 176.300 0.004 0.000 1.128 126 R CA 1.206 57.309 56.100 0.006 0.000 0.960 126 R CB -0.691 29.613 30.300 0.006 0.000 0.855 126 R HN 0.278 nan 8.270 nan 0.000 0.432 127 P HA -0.196 nan 4.420 nan 0.000 0.215 127 P C 1.428 178.727 177.300 -0.001 0.000 1.157 127 P CA 1.807 64.908 63.100 0.000 0.000 0.874 127 P CB -0.311 31.389 31.700 -0.001 0.000 0.790 128 I N -3.194 117.376 120.570 -0.000 0.000 2.315 128 I HA -0.131 4.043 4.170 0.006 0.000 0.248 128 I C 2.167 178.284 176.117 -0.000 0.000 1.117 128 I CA 1.792 63.091 61.300 -0.002 0.000 1.404 128 I CB -1.284 36.715 38.000 -0.001 0.000 1.071 128 I HN -0.187 nan 8.210 nan 0.000 0.419 129 A N 1.362 124.184 122.820 0.003 0.000 1.883 129 A HA -0.199 4.125 4.320 0.006 0.000 0.217 129 A C 2.309 179.896 177.584 0.004 0.000 1.186 129 A CA 1.967 54.007 52.037 0.005 0.000 0.624 129 A CB -0.766 18.238 19.000 0.007 0.000 0.822 129 A HN 0.597 nan 8.150 nan 0.000 0.444 130 E N -0.356 119.845 120.200 0.003 0.000 2.085 130 E HA -0.201 4.153 4.350 0.006 0.000 0.194 130 E C 1.971 178.570 176.600 -0.001 0.000 0.994 130 E CA 1.229 57.631 56.400 0.002 0.000 0.801 130 E CB -0.251 29.450 29.700 0.002 0.000 0.743 130 E HN 0.574 nan 8.360 nan 0.000 0.453 131 E N 0.250 120.447 120.200 -0.005 0.000 2.077 131 E HA -0.140 4.214 4.350 0.006 0.000 0.193 131 E C 2.060 178.654 176.600 -0.011 0.000 0.989 131 E CA 0.783 57.176 56.400 -0.010 0.000 0.800 131 E CB -0.118 29.575 29.700 -0.013 0.000 0.746 131 E HN 0.236 nan 8.360 nan 0.000 0.452 132 M N 0.277 119.873 119.600 -0.007 0.000 2.175 132 M HA -0.125 4.359 4.480 0.006 0.000 0.264 132 M C 2.137 178.436 176.300 -0.001 0.000 1.063 132 M CA 1.161 56.458 55.300 -0.006 0.000 1.119 132 M CB -0.793 31.806 32.600 -0.001 0.000 1.377 132 M HN 0.138 nan 8.290 nan 0.000 0.415 133 E N 0.064 120.266 120.200 0.004 0.000 2.110 133 E HA -0.142 4.212 4.350 0.006 0.000 0.193 133 E C 1.951 178.556 176.600 0.008 0.000 0.988 133 E CA 1.184 57.591 56.400 0.011 0.000 0.804 133 E CB 0.151 29.860 29.700 0.015 0.000 0.745 133 E HN 0.437 nan 8.360 nan 0.000 0.458 134 A N 0.640 123.460 122.820 0.000 0.000 1.877 134 A HA -0.159 4.164 4.320 0.006 0.000 0.216 134 A C 2.385 179.960 177.584 -0.015 0.000 1.186 134 A CA 1.483 53.517 52.037 -0.006 0.000 0.620 134 A CB -0.896 18.097 19.000 -0.011 0.000 0.822 134 A HN 0.282 nan 8.150 nan 0.000 0.443 135 V N 0.008 119.909 119.914 -0.021 0.000 2.343 135 V HA -0.214 3.910 4.120 0.006 0.000 0.247 135 V C 2.489 178.565 176.094 -0.030 0.000 1.051 135 V CA 2.112 64.391 62.300 -0.036 0.000 1.036 135 V CB -0.470 31.328 31.823 -0.042 0.000 0.654 135 V HN 0.589 nan 8.190 nan 0.000 0.451 136 L N -0.304 120.915 121.223 -0.007 0.000 2.042 136 L HA -0.175 4.169 4.340 0.006 0.000 0.210 136 L C 2.849 179.731 176.870 0.020 0.000 1.076 136 L CA 1.775 56.623 54.840 0.014 0.000 0.749 136 L CB -0.710 41.370 42.059 0.034 0.000 0.893 136 L HN 0.248 nan 8.230 nan 0.000 0.432 137 R N 0.142 120.655 120.500 0.022 0.000 2.092 137 R HA -0.128 4.216 4.340 0.006 0.000 0.231 137 R C 2.030 178.330 176.300 -0.001 0.000 1.119 137 R CA 1.127 57.247 56.100 0.033 0.000 0.970 137 R CB -0.477 29.843 30.300 0.033 0.000 0.864 137 R HN 0.546 nan 8.270 nan 0.000 0.440 138 E N 0.541 120.723 120.200 -0.031 0.000 2.077 138 E HA -0.179 4.175 4.350 0.006 0.000 0.193 138 E C 2.157 178.689 176.600 -0.113 0.000 0.989 138 E CA 0.867 57.230 56.400 -0.061 0.000 0.800 138 E CB -0.139 29.521 29.700 -0.066 0.000 0.746 138 E HN 0.222 nan 8.360 nan 0.000 0.452 139 R N 1.222 121.633 120.500 -0.150 0.000 2.081 139 R HA -0.191 4.153 4.340 0.006 0.000 0.235 139 R C 2.227 178.271 176.300 -0.427 0.000 1.131 139 R CA 1.610 57.518 56.100 -0.319 0.000 0.960 139 R CB -0.034 30.086 30.300 -0.299 0.000 0.856 139 R HN 0.141 nan 8.270 nan 0.000 0.436 140 E N -0.132 119.988 120.200 -0.133 0.000 2.058 140 E HA -0.228 4.125 4.350 0.006 0.000 0.194 140 E C 1.746 178.358 176.600 0.019 0.000 0.997 140 E CA 1.427 57.880 56.400 0.088 0.000 0.801 140 E CB -0.153 29.695 29.700 0.247 0.000 0.746 140 E HN 0.487 nan 8.360 nan 0.000 0.450 141 A N 0.672 123.480 122.820 -0.020 0.000 1.978 141 A HA -0.158 4.166 4.320 0.006 0.000 0.220 141 A C 2.136 179.671 177.584 -0.081 0.000 1.170 141 A CA 1.179 53.202 52.037 -0.024 0.000 0.636 141 A CB -0.511 18.475 19.000 -0.023 0.000 0.810 141 A HN 0.318 nan 8.150 nan 0.000 0.448 142 L N -2.384 118.736 121.223 -0.172 0.000 2.179 142 L HA -0.099 4.245 4.340 0.006 0.000 0.208 142 L C 2.451 179.195 176.870 -0.210 0.000 1.096 142 L CA 0.746 55.467 54.840 -0.197 0.000 0.779 142 L CB -0.579 41.327 42.059 -0.255 0.000 0.922 142 L HN 0.372 nan 8.230 nan 0.000 0.443 143 Y N 0.557 120.689 120.300 -0.281 0.000 2.145 143 Y HA -0.230 4.323 4.550 0.005 0.000 0.286 143 Y C 2.894 178.519 175.900 -0.459 0.000 1.145 143 Y CA 0.839 58.592 58.100 -0.578 0.000 1.148 143 Y CB -0.632 37.033 38.460 -1.325 0.000 0.981 143 Y HN 0.176 nan 8.280 nan 0.000 0.507 144 Q N -0.164 119.583 119.800 -0.089 0.000 2.084 144 Q HA -0.228 4.116 4.340 0.006 0.000 0.202 144 Q C 1.855 177.858 176.000 0.005 0.000 0.978 144 Q CA 1.819 57.663 55.803 0.068 0.000 0.844 144 Q CB -0.601 28.204 28.738 0.113 0.000 0.898 144 Q HN 0.533 nan 8.270 nan 0.000 0.426 145 D N -0.058 120.320 120.400 -0.038 0.000 2.144 145 D HA -0.115 4.529 4.640 0.006 0.000 0.200 145 D C 1.752 178.003 176.300 -0.081 0.000 0.978 145 D CA 0.586 54.553 54.000 -0.054 0.000 0.833 145 D CB 0.200 40.964 40.800 -0.061 0.000 0.961 145 D HN 0.041 nan 8.370 nan 0.000 0.470 146 V N -0.205 119.658 119.914 -0.086 0.000 2.951 146 V HA 0.266 4.390 4.120 0.006 0.000 0.255 146 V C 0.823 176.822 176.094 -0.157 0.000 1.088 146 V CA 0.713 62.945 62.300 -0.113 0.000 1.109 146 V CB -0.406 31.371 31.823 -0.077 0.000 0.724 146 V HN 0.278 nan 8.190 nan 0.000 0.471 147 A N -0.807 121.966 122.820 -0.079 0.000 2.462 147 A HA 0.234 4.558 4.320 0.006 0.000 0.243 147 A C 0.663 178.138 177.584 -0.182 0.000 1.076 147 A CA 0.397 52.413 52.037 -0.035 0.000 0.773 147 A CB -0.124 18.963 19.000 0.146 0.000 1.010 147 A HN 0.710 nan 8.150 nan 0.000 0.493 148 H N 0.302 119.305 119.070 -0.112 0.000 2.431 148 H HA 0.170 4.729 4.556 0.005 0.000 0.295 148 H C -0.687 174.342 175.328 -0.498 0.000 1.038 148 H CA 1.547 57.358 56.048 -0.396 0.000 1.360 148 H CB 0.137 29.490 29.762 -0.681 0.000 1.433 148 H HN 0.686 nan 8.280 nan 0.000 0.536 149 Y N -0.374 120.057 120.300 0.219 0.000 2.462 149 Y HA 0.502 5.055 4.550 0.004 0.000 0.346 149 Y C -0.721 175.262 175.900 0.139 0.000 0.976 149 Y CA -1.492 56.696 58.100 0.146 0.000 1.044 149 Y CB 1.677 40.209 38.460 0.121 0.000 1.230 149 Y HN -0.296 nan 8.280 nan 0.000 0.455 150 V N 3.679 123.736 119.914 0.239 0.000 2.487 150 V HA 0.700 4.824 4.120 0.006 0.000 0.298 150 V C -0.674 175.446 176.094 0.043 0.000 1.028 150 V CA -0.935 61.437 62.300 0.120 0.000 0.860 150 V CB 1.621 33.472 31.823 0.047 0.000 0.991 150 V HN 0.628 nan 8.190 nan 0.000 0.427 151 V N 0.347 120.266 119.914 0.007 0.000 2.680 151 V HA 0.654 4.778 4.120 0.006 0.000 0.309 151 V C -0.394 175.700 176.094 -0.000 0.000 1.052 151 V CA -0.742 61.560 62.300 0.004 0.000 0.908 151 V CB 1.997 33.830 31.823 0.016 0.000 1.001 151 V HN 0.766 nan 8.190 nan 0.000 0.431 152 D N 3.646 124.063 120.400 0.029 0.000 2.348 152 D HA 0.380 5.024 4.640 0.006 0.000 0.259 152 D C 0.909 177.225 176.300 0.026 0.000 1.296 152 D CA 0.527 54.578 54.000 0.084 0.000 0.931 152 D CB 1.414 42.262 40.800 0.080 0.000 1.067 152 D HN 0.931 nan 8.370 nan 0.000 0.503 153 A N 3.010 125.824 122.820 -0.010 0.000 2.278 153 A HA 0.013 4.337 4.320 0.006 0.000 0.212 153 A C 1.640 179.195 177.584 -0.048 0.000 1.213 153 A CA 0.524 52.536 52.037 -0.041 0.000 0.840 153 A CB -0.389 18.569 19.000 -0.070 0.000 0.866 153 A HN 0.571 nan 8.150 nan 0.000 0.489 154 T N -2.483 112.047 114.554 -0.040 0.000 3.169 154 T HA 0.179 4.533 4.350 0.006 0.000 0.250 154 T C 0.539 175.230 174.700 -0.015 0.000 1.111 154 T CA -0.061 62.018 62.100 -0.036 0.000 1.010 154 T CB -0.264 68.582 68.868 -0.036 0.000 0.984 154 T HN 0.542 nan 8.240 nan 0.000 0.537 155 Q N 1.651 121.446 119.800 -0.009 0.000 2.193 155 Q HA 0.450 4.794 4.340 0.006 0.000 0.246 155 Q C -2.651 173.342 176.000 -0.012 0.000 0.959 155 Q CA -2.545 53.254 55.803 -0.007 0.000 0.904 155 Q CB 0.748 29.484 28.738 -0.003 0.000 1.238 155 Q HN 0.199 nan 8.270 nan 0.000 0.469 156 P HA 0.047 nan 4.420 nan 0.000 0.272 156 P C -2.158 175.132 177.300 -0.016 0.000 1.230 156 P CA -1.111 61.981 63.100 -0.014 0.000 0.788 156 P CB 0.131 31.823 31.700 -0.013 0.000 0.949 157 P HA -0.189 nan 4.420 nan 0.000 0.216 157 P C 1.192 178.478 177.300 -0.024 0.000 1.150 157 P CA 1.778 64.865 63.100 -0.023 0.000 0.837 157 P CB -0.350 31.332 31.700 -0.029 0.000 0.786 158 A N -0.087 122.719 122.820 -0.023 0.000 1.930 158 A HA -0.042 4.282 4.320 0.006 0.000 0.217 158 A C 2.289 179.860 177.584 -0.022 0.000 1.175 158 A CA 1.855 53.878 52.037 -0.024 0.000 0.627 158 A CB -1.449 17.538 19.000 -0.022 0.000 0.815 158 A HN 0.200 nan 8.150 nan 0.000 0.443 159 A N -0.139 122.670 122.820 -0.019 0.000 1.968 159 A HA 0.032 4.356 4.320 0.006 0.000 0.217 159 A C 2.057 179.630 177.584 -0.018 0.000 1.169 159 A CA 1.264 53.291 52.037 -0.017 0.000 0.638 159 A CB -0.506 18.486 19.000 -0.013 0.000 0.812 159 A HN 0.497 nan 8.150 nan 0.000 0.446 160 I N -0.652 119.908 120.570 -0.017 0.000 2.163 160 I HA -0.184 3.990 4.170 0.006 0.000 0.240 160 I C 2.320 178.425 176.117 -0.021 0.000 1.081 160 I CA 1.021 62.312 61.300 -0.015 0.000 1.353 160 I CB -0.464 37.530 38.000 -0.009 0.000 1.054 160 I HN 0.122 nan 8.210 nan 0.000 0.407 161 V N 1.478 121.378 119.914 -0.024 0.000 2.332 161 V HA -0.341 3.783 4.120 0.006 0.000 0.248 161 V C 2.845 178.915 176.094 -0.041 0.000 1.055 161 V CA 2.171 64.452 62.300 -0.031 0.000 1.038 161 V CB -0.754 31.049 31.823 -0.033 0.000 0.651 161 V HN 0.797 nan 8.190 nan 0.000 0.450 162 C N 0.289 119.568 119.300 -0.036 0.000 2.432 162 C HA -0.169 4.295 4.460 0.006 0.000 0.277 162 C C 2.640 177.603 174.990 -0.045 0.000 1.249 162 C CA 1.420 60.414 59.018 -0.039 0.000 1.725 162 C CB -1.052 26.669 27.740 -0.032 0.000 2.028 162 C HN 0.705 nan 8.230 nan 0.000 0.477 163 E N 0.544 120.720 120.200 -0.040 0.000 2.110 163 E HA -0.151 4.203 4.350 0.006 0.000 0.193 163 E C 2.231 178.789 176.600 -0.069 0.000 0.988 163 E CA 1.184 57.557 56.400 -0.045 0.000 0.804 163 E CB -0.243 29.439 29.700 -0.031 0.000 0.745 163 E HN 0.789 nan 8.360 nan 0.000 0.458 164 L N 0.146 121.328 121.223 -0.068 0.000 2.093 164 L HA -0.172 4.172 4.340 0.006 0.000 0.208 164 L C 2.612 179.400 176.870 -0.137 0.000 1.085 164 L CA 0.677 55.454 54.840 -0.104 0.000 0.755 164 L CB -0.281 41.740 42.059 -0.063 0.000 0.904 164 L HN 0.341 nan 8.230 nan 0.000 0.435 165 M N -0.551 118.988 119.600 -0.101 0.000 2.159 165 M HA -0.208 4.276 4.480 0.006 0.000 0.263 165 M C 2.664 178.901 176.300 -0.104 0.000 1.063 165 M CA 2.266 57.506 55.300 -0.101 0.000 1.110 165 M CB -1.407 31.147 32.600 -0.077 0.000 1.374 165 M HN 0.409 nan 8.290 nan 0.000 0.411 166 Q N 0.073 119.817 119.800 -0.093 0.000 1.969 166 Q HA -0.115 4.229 4.340 0.006 0.000 0.198 166 Q C 2.103 178.032 176.000 -0.119 0.000 0.978 166 Q CA 2.295 58.047 55.803 -0.085 0.000 0.830 166 Q CB -1.749 26.952 28.738 -0.062 0.000 0.896 166 Q HN 0.527 nan 8.270 nan 0.000 0.431 167 T N 1.058 115.525 114.554 -0.145 0.000 2.649 167 T HA -0.204 4.150 4.350 0.006 0.000 0.268 167 T C 1.847 176.323 174.700 -0.374 0.000 1.036 167 T CA 2.127 64.100 62.100 -0.213 0.000 1.157 167 T CB -0.315 68.421 68.868 -0.220 0.000 0.861 167 T HN 0.603 nan 8.240 nan 0.000 0.445 168 M N -0.519 118.811 119.600 -0.450 0.000 2.495 168 M HA 0.298 4.782 4.480 0.006 0.000 0.237 168 M C 0.134 176.311 176.300 -0.205 0.000 1.131 168 M CA 0.179 55.184 55.300 -0.492 0.000 1.032 168 M CB 0.324 32.636 32.600 -0.480 0.000 1.513 168 M HN -0.004 nan 8.290 nan 0.000 0.488 169 R N 1.367 121.774 120.500 -0.154 0.000 3.055 169 R HA -0.102 4.242 4.340 0.006 0.000 0.265 169 R C -1.464 174.789 176.300 -0.079 0.000 0.947 169 R CA 0.036 56.082 56.100 -0.091 0.000 0.652 169 R CB -1.312 28.953 30.300 -0.058 0.000 1.367 169 R HN 0.186 nan 8.270 nan 0.000 0.441 170 L N 0.000 121.171 121.223 -0.086 0.000 2.949 170 L HA 0.000 4.344 4.340 0.006 0.000 0.249 170 L CA 0.000 54.793 54.840 -0.078 0.000 0.813 170 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502