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 2hgj_1_N DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEVK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 0.000 176.352 176.300 0.086 0.000 1.140 1 M CA 0.000 55.343 55.300 0.071 0.000 0.988 1 M CB 0.000 32.639 32.600 0.066 0.000 1.302 2 I N -1.351 119.280 120.570 0.102 0.000 3.437 2 I HA 0.935 5.104 4.170 -0.000 0.000 0.319 2 I C -1.944 174.234 176.117 0.101 0.000 1.259 2 I CA -1.103 60.275 61.300 0.129 0.000 0.927 2 I CB 1.725 39.869 38.000 0.240 0.000 1.322 2 I HN 0.362 nan 8.210 nan 0.000 0.473 3 Q N -1.127 118.720 119.800 0.080 0.000 2.988 3 Q HA 0.332 4.672 4.340 -0.000 0.000 0.281 3 Q C -3.058 172.945 176.000 0.004 0.000 0.911 3 Q CA -0.673 55.161 55.803 0.052 0.000 0.866 3 Q CB -0.462 28.342 28.738 0.111 0.000 1.831 3 Q HN 0.481 nan 8.270 nan 0.000 0.576 4 P HA 0.063 nan 4.420 nan 0.000 0.179 4 P C -0.564 176.722 177.300 -0.023 0.000 1.067 4 P CA 0.226 63.303 63.100 -0.037 0.000 0.827 4 P CB 0.375 32.044 31.700 -0.051 0.000 0.729 5 Q N 1.166 120.949 119.800 -0.029 0.000 2.256 5 Q HA 0.122 4.462 4.340 -0.000 0.000 0.281 5 Q C -1.000 174.924 176.000 -0.126 0.000 1.162 5 Q CA 0.971 56.705 55.803 -0.115 0.000 0.943 5 Q CB -0.618 28.060 28.738 -0.101 0.000 1.195 5 Q HN 0.113 nan 8.270 nan 0.000 0.403 6 T N 4.135 118.560 114.554 -0.215 0.000 2.894 6 T HA 0.398 4.748 4.350 -0.000 0.000 0.309 6 T C -1.748 172.900 174.700 -0.086 0.000 1.208 6 T CA -0.526 61.544 62.100 -0.051 0.000 1.016 6 T CB 0.561 69.588 68.868 0.263 0.000 1.192 6 T HN 0.376 nan 8.240 nan 0.000 0.491 7 Y N 4.011 124.307 120.300 -0.007 0.000 2.434 7 Y HA 0.686 5.236 4.550 -0.000 0.000 0.341 7 Y C -0.459 175.438 175.900 -0.004 0.000 0.965 7 Y CA -2.142 55.955 58.100 -0.005 0.000 1.205 7 Y CB -0.441 38.016 38.460 -0.004 0.000 1.121 7 Y HN 0.272 nan 8.280 nan 0.000 0.507 8 L N 0.244 121.549 121.223 0.138 0.000 2.506 8 L HA 0.682 5.022 4.340 -0.000 0.000 0.257 8 L C -0.502 176.392 176.870 0.041 0.000 0.964 8 L CA -1.847 53.041 54.840 0.080 0.000 0.836 8 L CB 1.062 43.158 42.059 0.062 0.000 1.384 8 L HN 0.130 nan 8.230 nan 0.000 0.410 9 E N 0.649 120.866 120.200 0.029 0.000 2.376 9 E HA 0.514 4.864 4.350 -0.000 0.000 0.254 9 E C 0.379 176.973 176.600 -0.009 0.000 1.213 9 E CA -0.124 56.285 56.400 0.014 0.000 0.945 9 E CB 1.746 31.459 29.700 0.020 0.000 1.057 9 E HN 0.577 nan 8.360 nan 0.000 0.479 10 V N -1.518 118.388 119.914 -0.013 0.000 4.138 10 V HA 0.416 4.536 4.120 -0.000 0.000 0.171 10 V C 0.541 176.616 176.094 -0.030 0.000 1.315 10 V CA 2.224 64.504 62.300 -0.033 0.000 1.238 10 V CB -0.164 31.643 31.823 -0.026 0.000 1.358 10 V HN 0.833 nan 8.190 nan 0.000 0.587 11 A N 0.441 123.253 122.820 -0.013 0.000 3.708 11 A HA -0.188 4.132 4.320 -0.000 0.000 0.244 11 A C 0.768 178.348 177.584 -0.006 0.000 0.973 11 A CA 1.288 53.323 52.037 -0.004 0.000 1.599 11 A CB -2.790 16.212 19.000 0.003 0.000 0.936 11 A HN 0.754 nan 8.150 nan 0.000 0.804 12 D N 0.821 121.212 120.400 -0.014 0.000 1.802 12 D HA -0.065 4.575 4.640 -0.000 0.000 0.271 12 D C 1.666 177.964 176.300 -0.004 0.000 1.069 12 D CA 0.395 54.389 54.000 -0.010 0.000 0.950 12 D CB -0.553 40.238 40.800 -0.015 0.000 1.260 12 D HN 0.529 nan 8.370 nan 0.000 0.448 13 N N 0.593 119.291 118.700 -0.003 0.000 2.453 13 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 13 N C 0.091 175.600 175.510 -0.002 0.000 1.041 13 N CA 0.773 53.822 53.050 -0.001 0.000 0.900 13 N CB -0.585 37.901 38.487 -0.001 0.000 0.961 13 N HN 0.291 nan 8.380 nan 0.000 0.443 14 T N -0.221 114.331 114.554 -0.004 0.000 2.153 14 T HA -0.140 4.210 4.350 -0.000 0.000 0.179 14 T C 1.240 175.939 174.700 -0.001 0.000 1.064 14 T CA 0.773 62.871 62.100 -0.004 0.000 1.637 14 T CB -0.547 68.318 68.868 -0.005 0.000 0.966 14 T HN 0.422 nan 8.240 nan 0.000 0.412 15 G N 3.472 112.270 108.800 -0.002 0.000 2.679 15 G HA2 0.412 4.372 3.960 -0.000 0.000 0.212 15 G HA3 0.412 4.372 3.960 -0.000 0.000 0.212 15 G C 0.429 175.330 174.900 0.001 0.000 1.137 15 G CA 0.414 45.514 45.100 -0.001 0.000 0.787 15 G HN 1.445 nan 8.290 nan 0.000 0.534 16 A N -0.410 122.410 122.820 0.001 0.000 2.522 16 A HA 0.550 4.870 4.320 -0.000 0.000 0.290 16 A C 0.601 178.188 177.584 0.005 0.000 1.047 16 A CA -0.537 51.502 52.037 0.004 0.000 0.935 16 A CB 0.389 19.391 19.000 0.003 0.000 1.451 16 A HN 0.099 nan 8.150 nan 0.000 0.398 17 R N 0.781 121.286 120.500 0.007 0.000 2.472 17 R HA -0.117 4.223 4.340 -0.000 0.000 0.221 17 R C 0.412 176.718 176.300 0.010 0.000 1.155 17 R CA 1.607 57.711 56.100 0.007 0.000 1.088 17 R CB -0.169 30.137 30.300 0.011 0.000 0.814 17 R HN 0.574 nan 8.270 nan 0.000 0.489 18 K N 0.492 120.899 120.400 0.012 0.000 2.468 18 K HA 0.286 4.606 4.320 -0.000 0.000 0.252 18 K C -1.177 175.428 176.600 0.008 0.000 0.932 18 K CA -0.944 55.355 56.287 0.019 0.000 0.794 18 K CB 1.106 33.630 32.500 0.039 0.000 1.241 18 K HN 0.046 nan 8.250 nan 0.000 0.428 19 I N -0.414 120.159 120.570 0.004 0.000 3.516 19 I HA 0.654 4.824 4.170 -0.000 0.000 0.307 19 I C -1.472 174.619 176.117 -0.042 0.000 1.157 19 I CA -1.172 60.115 61.300 -0.021 0.000 0.983 19 I CB 1.638 39.624 38.000 -0.025 0.000 1.351 19 I HN 0.676 nan 8.210 nan 0.000 0.484 20 M N 2.344 121.892 119.600 -0.088 0.000 2.204 20 M HA 0.613 5.093 4.480 -0.000 0.000 0.293 20 M C -1.622 174.606 176.300 -0.120 0.000 0.994 20 M CA -0.181 55.019 55.300 -0.167 0.000 0.925 20 M CB 1.348 33.797 32.600 -0.252 0.000 1.577 20 M HN 0.936 nan 8.290 nan 0.000 0.439 21 C N 6.079 125.318 119.300 -0.101 0.000 2.365 21 C HA 0.585 5.045 4.460 -0.000 0.000 0.351 21 C C 1.384 176.326 174.990 -0.080 0.000 1.240 21 C CA -0.682 58.295 59.018 -0.067 0.000 2.062 21 C CB -0.256 27.463 27.740 -0.034 0.000 2.387 21 C HN 1.053 nan 8.230 nan 0.000 0.537 22 I N 3.269 123.801 120.570 -0.064 0.000 2.479 22 I HA 0.138 4.308 4.170 -0.000 0.000 0.226 22 I C 0.530 176.616 176.117 -0.052 0.000 1.060 22 I CA 0.715 61.978 61.300 -0.062 0.000 1.380 22 I CB -0.491 37.480 38.000 -0.049 0.000 1.192 22 I HN 0.635 nan 8.210 nan 0.000 0.411 23 R N 0.610 121.085 120.500 -0.041 0.000 2.888 23 R HA 0.553 4.893 4.340 -0.000 0.000 0.264 23 R C -0.814 175.473 176.300 -0.022 0.000 1.045 23 R CA -0.928 55.148 56.100 -0.039 0.000 0.962 23 R CB 0.322 30.594 30.300 -0.047 0.000 1.210 23 R HN 0.145 nan 8.270 nan 0.000 0.479 24 V N 2.138 122.042 119.914 -0.017 0.000 2.673 24 V HA 0.077 4.197 4.120 -0.000 0.000 0.303 24 V C 1.375 177.474 176.094 0.009 0.000 1.046 24 V CA 0.033 62.338 62.300 0.009 0.000 1.126 24 V CB 0.141 31.985 31.823 0.034 0.000 0.934 24 V HN 0.845 nan 8.190 nan 0.000 0.487 25 L N 4.024 125.256 121.223 0.015 0.000 1.976 25 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 25 L C 1.943 178.824 176.870 0.018 0.000 1.071 25 L CA 1.536 56.383 54.840 0.013 0.000 0.746 25 L CB -0.855 41.213 42.059 0.014 0.000 0.890 25 L HN 0.966 nan 8.230 nan 0.000 0.432 26 K N 1.464 121.881 120.400 0.028 0.000 2.145 26 K HA -0.166 4.154 4.320 -0.000 0.000 0.245 26 K C 0.670 177.287 176.600 0.029 0.000 1.031 26 K CA 0.702 57.008 56.287 0.032 0.000 0.776 26 K CB -1.312 31.216 32.500 0.047 0.000 1.019 26 K HN 0.279 nan 8.250 nan 0.000 0.548 27 G N 0.748 109.567 108.800 0.033 0.000 2.209 27 G HA2 0.047 4.007 3.960 -0.000 0.000 0.271 27 G HA3 0.047 4.007 3.960 -0.000 0.000 0.271 27 G C -0.273 174.644 174.900 0.028 0.000 1.111 27 G CA 0.087 45.204 45.100 0.029 0.000 1.092 27 G HN 0.661 nan 8.290 nan 0.000 0.416 28 S N 2.526 118.236 115.700 0.018 0.000 4.001 28 S HA -0.159 4.311 4.470 -0.000 0.000 0.457 28 S C 0.788 175.397 174.600 0.016 0.000 0.787 28 S CA 0.553 58.760 58.200 0.012 0.000 1.758 28 S CB -0.295 62.910 63.200 0.008 0.000 1.159 28 S HN 0.830 nan 8.310 nan 0.000 0.562 29 N N -0.757 117.951 118.700 0.014 0.000 3.848 29 N HA -0.006 4.734 4.740 -0.000 0.000 0.109 29 N C 0.771 176.291 175.510 0.017 0.000 0.828 29 N CA 0.537 53.597 53.050 0.017 0.000 3.312 29 N CB -1.019 37.494 38.487 0.044 0.000 1.208 29 N HN 0.563 nan 8.380 nan 0.000 0.815 30 A N 1.631 124.438 122.820 -0.021 0.000 2.573 30 A HA -0.210 4.110 4.320 -0.000 0.000 0.211 30 A C 1.361 178.808 177.584 -0.227 0.000 1.231 30 A CA 2.773 54.778 52.037 -0.054 0.000 0.977 30 A CB -0.406 18.546 19.000 -0.081 0.000 0.761 30 A HN 0.524 nan 8.150 nan 0.000 0.549 31 K N -4.346 115.767 120.400 -0.479 0.000 3.606 31 K HA -0.232 4.088 4.320 -0.000 0.000 0.289 31 K C -1.178 174.292 176.600 -1.884 0.000 1.221 31 K CA 1.798 57.404 56.287 -1.135 0.000 1.028 31 K CB -1.595 30.209 32.500 -1.159 0.000 1.299 31 K HN 0.809 nan 8.250 nan 0.000 0.454 32 Y N -1.074 119.238 120.300 0.019 0.000 2.283 32 Y HA 0.435 4.985 4.550 -0.000 0.000 0.329 32 Y C -0.067 175.846 175.900 0.021 0.000 1.181 32 Y CA -0.555 57.558 58.100 0.022 0.000 1.283 32 Y CB 0.840 39.312 38.460 0.020 0.000 1.186 32 Y HN 0.067 nan 8.280 nan 0.000 0.436 33 A N 2.473 125.346 122.820 0.089 0.000 2.898 33 A HA 0.288 4.608 4.320 -0.000 0.000 0.288 33 A C 0.458 178.100 177.584 0.098 0.000 1.771 33 A CA 0.132 52.213 52.037 0.073 0.000 1.383 33 A CB -0.944 18.083 19.000 0.046 0.000 1.028 33 A HN 0.598 nan 8.150 nan 0.000 0.595 34 T N 1.524 116.147 114.554 0.115 0.000 2.918 34 T HA 0.355 4.705 4.350 -0.000 0.000 0.302 34 T C 0.727 175.462 174.700 0.058 0.000 1.045 34 T CA -0.549 61.608 62.100 0.096 0.000 1.114 34 T CB 0.859 69.784 68.868 0.095 0.000 0.965 34 T HN 0.561 nan 8.240 nan 0.000 0.540 35 V N 1.072 121.015 119.914 0.048 0.000 2.788 35 V HA 0.350 4.470 4.120 -0.000 0.000 0.307 35 V C 1.700 177.815 176.094 0.035 0.000 1.069 35 V CA 0.100 62.419 62.300 0.032 0.000 1.173 35 V CB -0.763 31.081 31.823 0.035 0.000 0.925 35 V HN 1.266 nan 8.190 nan 0.000 0.492 36 G N 1.632 110.444 108.800 0.020 0.000 2.233 36 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.270 36 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.270 36 G C 0.128 175.069 174.900 0.069 0.000 1.011 36 G CA 0.661 45.792 45.100 0.052 0.000 0.762 36 G HN 0.877 nan 8.290 nan 0.000 0.511 37 D N -1.275 119.154 120.400 0.048 0.000 2.494 37 D HA 0.746 5.386 4.640 -0.000 0.000 0.256 37 D C 0.619 176.947 176.300 0.046 0.000 1.197 37 D CA 0.688 54.720 54.000 0.054 0.000 1.096 37 D CB 1.688 42.521 40.800 0.054 0.000 1.191 37 D HN 0.673 nan 8.370 nan 0.000 0.608 38 V N -0.380 119.558 119.914 0.039 0.000 3.120 38 V HA 0.599 4.719 4.120 -0.000 0.000 0.303 38 V C -0.476 175.630 176.094 0.020 0.000 1.238 38 V CA -0.938 61.380 62.300 0.029 0.000 1.008 38 V CB 2.086 33.932 31.823 0.038 0.000 1.064 38 V HN 0.567 nan 8.190 nan 0.000 0.434 39 I N 0.439 121.015 120.570 0.010 0.000 3.334 39 I HA 0.748 4.918 4.170 -0.000 0.000 0.316 39 I C -1.159 174.956 176.117 -0.004 0.000 1.251 39 I CA -1.279 60.023 61.300 0.003 0.000 0.929 39 I CB 1.707 39.707 38.000 0.000 0.000 1.317 39 I HN 0.618 nan 8.210 nan 0.000 0.479 40 V N 1.941 121.848 119.914 -0.011 0.000 2.370 40 V HA 0.911 5.031 4.120 -0.000 0.000 0.279 40 V C 0.069 176.147 176.094 -0.026 0.000 1.029 40 V CA 0.665 62.955 62.300 -0.017 0.000 0.870 40 V CB 0.445 32.257 31.823 -0.018 0.000 0.984 40 V HN 1.468 nan 8.190 nan 0.000 0.451 41 A N 4.724 127.528 122.820 -0.027 0.000 2.438 41 A HA 0.805 5.125 4.320 -0.000 0.000 0.301 41 A C -0.730 176.833 177.584 -0.036 0.000 1.101 41 A CA 0.061 52.076 52.037 -0.037 0.000 0.621 41 A CB 1.230 20.204 19.000 -0.044 0.000 1.350 41 A HN 1.348 nan 8.150 nan 0.000 0.496 42 S N -1.032 114.641 115.700 -0.045 0.000 2.689 42 S HA 0.732 5.202 4.470 -0.000 0.000 0.306 42 S C -0.406 174.169 174.600 -0.040 0.000 1.104 42 S CA 0.119 58.295 58.200 -0.040 0.000 0.973 42 S CB 1.411 64.584 63.200 -0.045 0.000 1.121 42 S HN 2.237 nan 8.310 nan 0.000 0.523 43 V N 2.178 122.074 119.914 -0.031 0.000 2.785 43 V HA 0.577 4.697 4.120 -0.000 0.000 0.300 43 V C 0.476 176.552 176.094 -0.029 0.000 1.062 43 V CA 0.095 62.380 62.300 -0.026 0.000 1.029 43 V CB 1.482 33.295 31.823 -0.016 0.000 1.024 43 V HN 1.112 nan 8.190 nan 0.000 0.477 44 K N 1.725 122.111 120.400 -0.022 0.000 2.424 44 K HA 0.333 4.653 4.320 -0.000 0.000 0.198 44 K C 0.449 177.047 176.600 -0.003 0.000 1.190 44 K CA -0.027 56.248 56.287 -0.020 0.000 0.935 44 K CB 0.472 32.958 32.500 -0.022 0.000 1.087 44 K HN 0.836 nan 8.250 nan 0.000 0.524 45 E N 0.380 120.581 120.200 0.002 0.000 2.250 45 E HA 0.386 4.736 4.350 -0.000 0.000 0.265 45 E C -1.052 175.549 176.600 0.003 0.000 1.033 45 E CA -0.672 55.732 56.400 0.007 0.000 0.888 45 E CB 1.581 31.288 29.700 0.012 0.000 1.151 45 E HN 0.177 nan 8.360 nan 0.000 0.412 46 A N 2.062 124.884 122.820 0.004 0.000 2.354 46 A HA 0.315 4.635 4.320 -0.000 0.000 0.269 46 A C -0.233 177.353 177.584 0.002 0.000 1.109 46 A CA -0.315 51.723 52.037 0.002 0.000 0.800 46 A CB 0.183 19.184 19.000 0.003 0.000 1.045 46 A HN 0.647 nan 8.150 nan 0.000 0.489 47 I N 5.036 125.606 120.570 0.001 0.000 2.388 47 I HA 0.311 4.481 4.170 -0.000 0.000 0.281 47 I C -2.063 174.055 176.117 0.001 0.000 1.046 47 I CA -2.527 58.774 61.300 0.001 0.000 1.187 47 I CB 1.308 39.308 38.000 -0.001 0.000 1.351 47 I HN 0.492 nan 8.210 nan 0.000 0.472 48 P HA 0.071 nan 4.420 nan 0.000 0.268 48 P C 0.315 177.616 177.300 0.001 0.000 1.208 48 P CA -0.023 63.078 63.100 0.002 0.000 0.777 48 P CB 0.546 32.248 31.700 0.003 0.000 0.875 49 R N 1.865 122.365 120.500 0.001 0.000 3.650 49 R HA -0.380 3.960 4.340 -0.000 0.000 0.480 49 R C 1.609 177.909 176.300 0.001 0.000 0.346 49 R CA 2.411 58.511 56.100 0.001 0.000 0.668 49 R CB -2.586 27.715 30.300 0.001 0.000 0.638 49 R HN 0.904 nan 8.270 nan 0.000 0.332 50 G N -0.409 108.391 108.800 0.001 0.000 4.610 50 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.323 50 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.323 50 G C 0.962 175.863 174.900 0.000 0.000 1.377 50 G CA 2.893 47.993 45.100 0.001 0.000 1.023 50 G HN 1.849 nan 8.290 nan 0.000 0.755 51 A N -3.359 119.461 122.820 -0.000 0.000 3.602 51 A HA 0.125 4.445 4.320 -0.000 0.000 0.197 51 A C 2.786 180.369 177.584 -0.001 0.000 0.842 51 A CA 1.957 53.994 52.037 -0.000 0.000 2.132 51 A CB -2.016 16.984 19.000 0.000 0.000 0.563 51 A HN 2.459 nan 8.150 nan 0.000 0.623 52 V N 0.553 120.466 119.914 -0.002 0.000 2.261 52 V HA 0.100 4.220 4.120 -0.000 0.000 0.246 52 V C 1.098 177.189 176.094 -0.004 0.000 1.047 52 V CA 3.596 65.894 62.300 -0.003 0.000 1.015 52 V CB -0.564 31.258 31.823 -0.003 0.000 0.642 52 V HN 2.209 nan 8.190 nan 0.000 0.446 53 K N -0.865 119.532 120.400 -0.004 0.000 2.619 53 K HA -0.218 4.102 4.320 -0.000 0.000 0.731 53 K C -0.131 176.465 176.600 -0.007 0.000 1.988 53 K CA 1.004 57.289 56.287 -0.005 0.000 1.138 53 K CB -1.865 30.632 32.500 -0.005 0.000 2.077 53 K HN 0.343 nan 8.250 nan 0.000 0.380 54 E N 0.928 121.123 120.200 -0.008 0.000 3.846 54 E HA 0.290 4.640 4.350 -0.000 0.000 0.216 54 E C 0.093 176.685 176.600 -0.013 0.000 1.092 54 E CA 0.446 56.840 56.400 -0.011 0.000 1.370 54 E CB 0.964 30.658 29.700 -0.010 0.000 1.227 54 E HN 0.562 nan 8.360 nan 0.000 0.442 55 G N 0.761 109.553 108.800 -0.013 0.000 3.392 55 G HA2 0.364 4.324 3.960 -0.000 0.000 0.188 55 G HA3 0.364 4.324 3.960 -0.000 0.000 0.188 55 G C -0.242 174.648 174.900 -0.018 0.000 1.485 55 G CA -0.216 44.875 45.100 -0.014 0.000 0.943 55 G HN 0.243 nan 8.290 nan 0.000 0.627 56 D N -1.553 118.837 120.400 -0.016 0.000 2.745 56 D HA 0.399 5.039 4.640 -0.000 0.000 0.221 56 D C -0.398 175.894 176.300 -0.014 0.000 1.237 56 D CA -0.375 53.614 54.000 -0.018 0.000 0.781 56 D CB 1.682 42.470 40.800 -0.020 0.000 1.575 56 D HN 0.738 nan 8.370 nan 0.000 0.482 57 V N -1.991 117.915 119.914 -0.014 0.000 3.554 57 V HA 0.831 4.951 4.120 -0.000 0.000 0.309 57 V C -0.467 175.621 176.094 -0.009 0.000 1.435 57 V CA -0.583 61.712 62.300 -0.010 0.000 0.978 57 V CB 0.931 32.750 31.823 -0.007 0.000 1.144 57 V HN 0.773 nan 8.190 nan 0.000 0.479 58 V N -0.376 119.535 119.914 -0.005 0.000 2.604 58 V HA 0.951 5.071 4.120 -0.000 0.000 0.305 58 V C -0.839 175.255 176.094 -0.001 0.000 1.043 58 V CA -0.479 61.820 62.300 -0.002 0.000 0.888 58 V CB 1.309 33.134 31.823 0.003 0.000 0.995 58 V HN 1.291 nan 8.190 nan 0.000 0.429 59 K N 2.933 123.332 120.400 -0.001 0.000 2.533 59 K HA 0.917 5.237 4.320 -0.000 0.000 0.284 59 K C -0.904 175.695 176.600 -0.002 0.000 1.025 59 K CA -0.464 55.820 56.287 -0.005 0.000 0.900 59 K CB 2.025 34.514 32.500 -0.017 0.000 1.519 59 K HN 1.283 nan 8.250 nan 0.000 0.432 60 A N 0.610 123.421 122.820 -0.016 0.000 2.350 60 A HA 0.574 4.894 4.320 -0.000 0.000 0.324 60 A C -0.633 176.911 177.584 -0.065 0.000 1.118 60 A CA -0.844 51.184 52.037 -0.015 0.000 0.783 60 A CB 1.294 20.302 19.000 0.015 0.000 1.236 60 A HN 0.351 nan 8.150 nan 0.000 0.457 61 V N 2.757 122.642 119.914 -0.049 0.000 2.439 61 V HA 0.322 4.442 4.120 -0.000 0.000 0.271 61 V C -0.121 175.887 176.094 -0.144 0.000 1.040 61 V CA 0.152 62.409 62.300 -0.071 0.000 1.002 61 V CB 0.341 32.153 31.823 -0.018 0.000 1.000 61 V HN 0.589 nan 8.190 nan 0.000 0.477 62 V N 5.216 124.998 119.914 -0.220 0.000 2.656 62 V HA 0.839 4.959 4.120 -0.000 0.000 0.307 62 V C 0.242 176.147 176.094 -0.315 0.000 1.051 62 V CA -0.247 61.810 62.300 -0.405 0.000 0.893 62 V CB 1.320 32.755 31.823 -0.646 0.000 0.999 62 V HN 1.206 nan 8.190 nan 0.000 0.426 63 V N 2.254 122.012 119.914 -0.260 0.000 1.682 63 V HA -0.264 3.856 4.120 -0.000 0.000 0.237 63 V C 0.544 176.660 176.094 0.035 0.000 0.757 63 V CA 2.449 64.764 62.300 0.025 0.000 2.960 63 V CB -1.111 30.770 31.823 0.096 0.000 1.020 63 V HN 2.201 nan 8.190 nan 0.000 0.217 64 R N -3.104 117.442 120.500 0.077 0.000 1.495 64 R HA 0.170 4.510 4.340 -0.000 0.000 0.030 64 R C 0.405 176.761 176.300 0.093 0.000 0.818 64 R CA 0.891 57.033 56.100 0.070 0.000 3.515 64 R CB -1.073 29.260 30.300 0.056 0.000 0.715 64 R HN 2.721 nan 8.270 nan 0.000 0.581 65 T N 1.487 116.111 114.554 0.116 0.000 0.548 65 T HA 0.017 4.367 4.350 -0.000 0.000 0.773 65 T C -0.954 173.810 174.700 0.106 0.000 0.992 65 T CA 1.349 63.540 62.100 0.150 0.000 4.072 65 T CB -0.302 68.669 68.868 0.172 0.000 2.300 65 T HN 0.805 nan 8.240 nan 0.000 0.397 66 K N 2.690 123.150 120.400 0.101 0.000 5.317 66 K HA -0.063 4.257 4.320 -0.000 0.000 0.733 66 K C -0.252 176.376 176.600 0.046 0.000 1.375 66 K CA 1.078 57.407 56.287 0.071 0.000 1.538 66 K CB -0.650 31.890 32.500 0.067 0.000 2.164 66 K HN 1.014 nan 8.250 nan 0.000 0.332 67 K N 0.285 120.704 120.400 0.032 0.000 3.795 67 K HA -0.210 4.110 4.320 -0.000 0.000 0.287 67 K C -0.761 175.850 176.600 0.018 0.000 1.083 67 K CA 1.480 57.778 56.287 0.019 0.000 0.875 67 K CB -2.110 30.399 32.500 0.016 0.000 1.413 67 K HN 0.784 nan 8.250 nan 0.000 0.447 68 E N 0.154 120.363 120.200 0.016 0.000 1.924 68 E HA 0.355 4.705 4.350 -0.000 0.000 0.261 68 E C -0.314 176.293 176.600 0.011 0.000 1.088 68 E CA -0.902 55.511 56.400 0.021 0.000 0.909 68 E CB 0.744 30.462 29.700 0.029 0.000 1.112 68 E HN 0.204 nan 8.360 nan 0.000 0.425 69 V N 4.341 124.261 119.914 0.010 0.000 2.288 69 V HA 0.199 4.319 4.120 -0.000 0.000 0.266 69 V C 0.238 176.338 176.094 0.009 0.000 1.048 69 V CA -0.832 61.471 62.300 0.005 0.000 0.842 69 V CB -0.039 31.785 31.823 0.002 0.000 1.064 69 V HN 0.543 nan 8.190 nan 0.000 0.472 70 K N 3.265 123.672 120.400 0.011 0.000 2.180 70 K HA 0.237 4.557 4.320 -0.000 0.000 0.251 70 K C 1.488 178.095 176.600 0.011 0.000 1.014 70 K CA -0.456 55.840 56.287 0.016 0.000 0.913 70 K CB 0.936 33.447 32.500 0.018 0.000 1.008 70 K HN 0.696 nan 8.250 nan 0.000 0.490 71 R N 1.122 121.629 120.500 0.012 0.000 2.113 71 R HA -0.148 4.192 4.340 -0.000 0.000 0.244 71 R C -0.826 175.477 176.300 0.005 0.000 1.142 71 R CA 1.408 57.513 56.100 0.008 0.000 0.953 71 R CB -1.887 28.418 30.300 0.008 0.000 0.860 71 R HN 0.468 nan 8.270 nan 0.000 0.438 72 P HA 0.051 nan 4.420 nan 0.000 0.247 72 P C -1.100 176.201 177.300 0.001 0.000 1.225 72 P CA 0.438 63.540 63.100 0.003 0.000 0.768 72 P CB -0.190 31.512 31.700 0.004 0.000 1.020 73 D N -0.858 119.543 120.400 0.001 0.000 3.357 73 D HA -0.054 4.586 4.640 -0.000 0.000 0.238 73 D C 0.279 176.578 176.300 -0.002 0.000 1.126 73 D CA 1.342 55.342 54.000 -0.001 0.000 0.984 73 D CB -1.195 39.604 40.800 -0.002 0.000 0.925 73 D HN 0.388 nan 8.370 nan 0.000 0.414 74 G N 0.166 108.965 108.800 -0.002 0.000 2.571 74 G HA2 0.781 4.741 3.960 -0.000 0.000 0.304 74 G HA3 0.781 4.741 3.960 -0.000 0.000 0.304 74 G C -0.783 174.113 174.900 -0.006 0.000 1.314 74 G CA -0.126 44.972 45.100 -0.004 0.000 0.975 74 G HN 0.629 nan 8.290 nan 0.000 0.485 75 S N -0.997 114.695 115.700 -0.013 0.000 2.537 75 S HA 0.927 5.397 4.470 -0.000 0.000 0.270 75 S C -0.623 173.959 174.600 -0.030 0.000 1.142 75 S CA -0.213 57.977 58.200 -0.016 0.000 0.870 75 S CB 1.846 65.037 63.200 -0.015 0.000 1.112 75 S HN 2.343 nan 8.310 nan 0.000 0.466 76 A N 1.317 124.119 122.820 -0.031 0.000 2.608 76 A HA 0.805 5.125 4.320 -0.000 0.000 0.292 76 A C -1.331 176.222 177.584 -0.053 0.000 1.066 76 A CA -0.691 51.311 52.037 -0.059 0.000 0.676 76 A CB 1.065 20.029 19.000 -0.061 0.000 1.277 76 A HN 2.046 nan 8.150 nan 0.000 0.413 77 I N -0.035 120.470 120.570 -0.108 0.000 2.534 77 I HA 0.690 4.860 4.170 -0.000 0.000 0.288 77 I C -0.580 175.447 176.117 -0.149 0.000 1.077 77 I CA -0.798 60.452 61.300 -0.084 0.000 1.051 77 I CB 1.803 39.769 38.000 -0.056 0.000 1.234 77 I HN 0.609 nan 8.210 nan 0.000 0.425 78 R N 5.853 126.353 120.500 -0.000 0.000 2.390 78 R HA 0.289 4.629 4.340 -0.000 0.000 0.291 78 R C -0.633 175.781 176.300 0.190 0.000 1.070 78 R CA -0.285 55.854 56.100 0.066 0.000 1.014 78 R CB 0.605 31.010 30.300 0.175 0.000 1.007 78 R HN 0.760 nan 8.270 nan 0.000 0.466 79 F N 2.101 122.079 119.950 0.046 0.000 2.974 79 F HA 0.052 4.579 4.527 0.000 0.000 0.292 79 F C 0.209 176.030 175.800 0.035 0.000 1.209 79 F CA -0.567 57.452 58.000 0.030 0.000 1.366 79 F CB 0.357 39.367 39.000 0.018 0.000 1.033 79 F HN 0.538 nan 8.300 nan 0.000 0.516 80 D N -1.855 118.675 120.400 0.216 0.000 2.622 80 D HA 0.208 4.848 4.640 -0.000 0.000 0.255 80 D C -1.529 174.834 176.300 0.105 0.000 1.246 80 D CA -0.710 53.370 54.000 0.135 0.000 0.795 80 D CB 1.736 42.614 40.800 0.130 0.000 1.369 80 D HN -0.209 nan 8.370 nan 0.000 0.425 81 D N 0.170 120.610 120.400 0.067 0.000 2.421 81 D HA 0.399 5.039 4.640 -0.000 0.000 0.254 81 D C -0.798 175.514 176.300 0.020 0.000 1.238 81 D CA -0.203 53.824 54.000 0.045 0.000 0.919 81 D CB 0.941 41.771 40.800 0.050 0.000 1.152 81 D HN 0.557 nan 8.370 nan 0.000 0.552 82 N N 0.207 118.894 118.700 -0.022 0.000 3.278 82 N HA 0.886 5.626 4.740 -0.000 0.000 0.307 82 N C -1.102 174.347 175.510 -0.102 0.000 1.551 82 N CA -1.069 51.949 53.050 -0.055 0.000 0.794 82 N CB 1.669 40.115 38.487 -0.068 0.000 1.770 82 N HN 0.266 nan 8.380 nan 0.000 0.612 83 A N -0.916 121.839 122.820 -0.109 0.000 2.515 83 A HA 0.872 5.192 4.320 -0.000 0.000 0.299 83 A C -1.829 175.680 177.584 -0.125 0.000 1.179 83 A CA -0.477 51.482 52.037 -0.129 0.000 0.656 83 A CB 0.675 19.630 19.000 -0.075 0.000 1.306 83 A HN 0.923 nan 8.150 nan 0.000 0.459 84 A N -0.352 122.395 122.820 -0.121 0.000 2.337 84 A HA 0.686 5.006 4.320 -0.000 0.000 0.329 84 A C -0.511 177.039 177.584 -0.055 0.000 1.146 84 A CA -0.484 51.496 52.037 -0.096 0.000 0.800 84 A CB 1.057 19.984 19.000 -0.122 0.000 1.220 84 A HN 1.454 nan 8.150 nan 0.000 0.472 85 V N 2.708 122.600 119.914 -0.036 0.000 2.649 85 V HA 0.261 4.380 4.120 -0.000 0.000 0.292 85 V C -0.236 175.851 176.094 -0.011 0.000 1.055 85 V CA 0.215 62.503 62.300 -0.021 0.000 1.023 85 V CB 1.067 32.881 31.823 -0.015 0.000 0.992 85 V HN 0.721 nan 8.190 nan 0.000 0.480 86 I N 4.917 125.485 120.570 -0.002 0.000 2.863 86 I HA 0.487 4.657 4.170 -0.000 0.000 0.311 86 I C -0.120 176.001 176.117 0.008 0.000 1.026 86 I CA -0.279 61.027 61.300 0.011 0.000 1.077 86 I CB 1.830 39.842 38.000 0.020 0.000 1.262 86 I HN 0.370 nan 8.210 nan 0.000 0.461 87 I N 5.012 125.589 120.570 0.011 0.000 2.382 87 I HA 0.199 4.369 4.170 -0.000 0.000 0.286 87 I C 1.172 177.295 176.117 0.010 0.000 1.002 87 I CA -0.357 60.948 61.300 0.008 0.000 1.135 87 I CB 0.959 38.963 38.000 0.006 0.000 1.288 87 I HN 0.803 nan 8.210 nan 0.000 0.448 88 N N 6.606 125.310 118.700 0.008 0.000 2.118 88 N HA -0.435 4.305 4.740 -0.000 0.000 0.156 88 N C 0.763 176.279 175.510 0.011 0.000 0.655 88 N CA 2.697 55.752 53.050 0.008 0.000 0.880 88 N CB -0.896 37.593 38.487 0.005 0.000 0.923 88 N HN 0.686 nan 8.380 nan 0.000 1.180 89 N N 1.117 119.823 118.700 0.011 0.000 2.184 89 N HA -0.251 4.489 4.740 -0.000 0.000 0.190 89 N C 1.623 177.142 175.510 0.015 0.000 1.011 89 N CA 2.057 55.114 53.050 0.011 0.000 0.867 89 N CB -0.315 38.178 38.487 0.011 0.000 0.993 89 N HN 0.742 nan 8.380 nan 0.000 0.433 90 Q N -1.010 118.803 119.800 0.022 0.000 7.926 90 Q HA -0.093 4.247 4.340 -0.000 0.000 0.368 90 Q C -0.875 175.150 176.000 0.041 0.000 0.972 90 Q CA 0.075 55.899 55.803 0.034 0.000 0.538 90 Q CB -1.233 27.527 28.738 0.037 0.000 0.156 90 Q HN 0.236 nan 8.270 nan 0.000 0.896 91 L N 4.859 126.105 121.223 0.038 0.000 2.837 91 L HA -0.148 4.192 4.340 -0.000 0.000 0.300 91 L C 0.832 177.724 176.870 0.036 0.000 1.211 91 L CA 1.166 56.030 54.840 0.041 0.000 0.890 91 L CB -0.314 41.763 42.059 0.029 0.000 1.200 91 L HN 0.304 nan 8.230 nan 0.000 0.492 92 E N 6.333 126.559 120.200 0.043 0.000 2.418 92 E HA 0.220 4.570 4.350 -0.000 0.000 0.261 92 E C -2.318 174.293 176.600 0.018 0.000 1.070 92 E CA -1.426 54.992 56.400 0.029 0.000 0.931 92 E CB 0.127 29.847 29.700 0.034 0.000 0.954 92 E HN 0.362 nan 8.360 nan 0.000 0.439 93 P HA 0.401 nan 4.420 nan 0.000 0.275 93 P C -0.884 176.418 177.300 0.003 0.000 1.502 93 P CA -0.526 62.578 63.100 0.006 0.000 1.147 93 P CB 1.203 32.905 31.700 0.004 0.000 1.161 94 R N 1.369 121.872 120.500 0.005 0.000 3.444 94 R HA 0.334 4.674 4.340 -0.000 0.000 0.266 94 R C -0.163 176.142 176.300 0.007 0.000 0.888 94 R CA 0.030 56.132 56.100 0.004 0.000 0.788 94 R CB -0.910 29.390 30.300 0.000 0.000 1.462 94 R HN 0.234 nan 8.270 nan 0.000 0.502 95 G N -0.213 108.591 108.800 0.007 0.000 2.724 95 G HA2 0.238 4.198 3.960 -0.000 0.000 0.217 95 G HA3 0.238 4.198 3.960 -0.000 0.000 0.217 95 G C -0.137 174.770 174.900 0.011 0.000 1.251 95 G CA 0.984 46.090 45.100 0.010 0.000 0.867 95 G HN 0.571 nan 8.290 nan 0.000 0.590 96 T N -0.745 113.816 114.554 0.010 0.000 2.855 96 T HA 0.723 5.073 4.350 -0.000 0.000 0.275 96 T C -0.750 173.956 174.700 0.010 0.000 1.022 96 T CA -0.266 61.842 62.100 0.013 0.000 0.977 96 T CB 1.654 70.531 68.868 0.015 0.000 1.559 96 T HN 0.346 nan 8.240 nan 0.000 0.600 97 R N 0.638 121.149 120.500 0.018 0.000 2.736 97 R HA 0.380 4.720 4.340 -0.000 0.000 0.250 97 R C -2.004 174.327 176.300 0.053 0.000 1.098 97 R CA -0.525 55.589 56.100 0.023 0.000 0.978 97 R CB 0.469 30.771 30.300 0.004 0.000 1.263 97 R HN 0.525 nan 8.270 nan 0.000 0.460 98 V N 2.500 122.452 119.914 0.063 0.000 2.339 98 V HA 0.886 5.006 4.120 -0.000 0.000 0.261 98 V C -0.330 175.888 176.094 0.206 0.000 1.058 98 V CA -0.268 62.089 62.300 0.096 0.000 0.897 98 V CB -0.157 31.707 31.823 0.068 0.000 1.052 98 V HN 0.696 nan 8.190 nan 0.000 0.480 99 F N 2.606 122.545 119.950 -0.020 0.000 2.940 99 F HA 0.586 5.113 4.527 -0.000 0.000 0.334 99 F C 0.400 176.185 175.800 -0.025 0.000 1.129 99 F CA 0.026 58.012 58.000 -0.024 0.000 0.893 99 F CB 0.434 39.412 39.000 -0.037 0.000 1.363 99 F HN 0.830 nan 8.300 nan 0.000 0.452 100 G N 2.121 110.528 108.800 -0.655 0.000 2.543 100 G HA2 0.592 4.552 3.960 -0.000 0.000 0.267 100 G HA3 0.592 4.552 3.960 -0.000 0.000 0.267 100 G C -2.555 172.219 174.900 -0.209 0.000 1.406 100 G CA -1.099 43.767 45.100 -0.391 0.000 1.048 100 G HN 0.473 nan 8.290 nan 0.000 0.548 101 P HA 0.090 nan 4.420 nan 0.000 0.224 101 P C 0.013 177.332 177.300 0.032 0.000 1.268 101 P CA 0.354 63.445 63.100 -0.016 0.000 0.686 101 P CB -0.102 31.578 31.700 -0.033 0.000 0.830 102 V N -1.786 118.139 119.914 0.018 0.000 5.406 102 V HA -0.231 3.889 4.120 -0.000 0.000 0.323 102 V C 1.646 177.800 176.094 0.100 0.000 0.668 102 V CA 0.394 62.723 62.300 0.048 0.000 1.227 102 V CB -2.504 29.328 31.823 0.016 0.000 1.455 102 V HN 0.719 nan 8.190 nan 0.000 0.456 103 A N 4.003 126.875 122.820 0.086 0.000 1.913 103 A HA -0.399 3.921 4.320 -0.000 0.000 0.236 103 A C 2.090 179.751 177.584 0.127 0.000 1.760 103 A CA 3.066 55.164 52.037 0.103 0.000 0.740 103 A CB -0.627 18.415 19.000 0.069 0.000 0.847 103 A HN 0.886 nan 8.150 nan 0.000 0.508 104 R N -0.828 119.734 120.500 0.103 0.000 2.265 104 R HA -0.327 4.013 4.340 -0.000 0.000 0.256 104 R C 2.105 178.499 176.300 0.158 0.000 1.120 104 R CA 2.477 58.640 56.100 0.106 0.000 0.956 104 R CB -0.654 29.698 30.300 0.087 0.000 0.925 104 R HN 0.874 nan 8.270 nan 0.000 0.448 105 E N 0.360 120.660 120.200 0.167 0.000 2.012 105 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 105 E C 2.089 179.106 176.600 0.695 0.000 1.007 105 E CA 1.642 58.171 56.400 0.215 0.000 0.816 105 E CB -0.430 29.247 29.700 -0.038 0.000 0.762 105 E HN 0.372 nan 8.360 nan 0.000 0.451 106 L N 0.569 122.105 121.223 0.522 0.000 2.189 106 L HA -0.175 4.165 4.340 -0.000 0.000 0.214 106 L C 2.152 179.104 176.870 0.137 0.000 1.097 106 L CA 1.659 56.751 54.840 0.420 0.000 0.764 106 L CB -0.285 41.919 42.059 0.240 0.000 0.900 106 L HN -0.093 nan 8.230 nan 0.000 0.436 107 R N 0.015 120.601 120.500 0.144 0.000 2.091 107 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 107 R C 2.444 178.757 176.300 0.023 0.000 1.136 107 R CA 1.484 57.621 56.100 0.062 0.000 0.959 107 R CB -0.569 29.773 30.300 0.070 0.000 0.856 107 R HN 0.549 nan 8.270 nan 0.000 0.437 108 E N 1.001 121.261 120.200 0.100 0.000 2.049 108 E HA -0.258 4.092 4.350 -0.000 0.000 0.198 108 E C 0.444 176.870 176.600 -0.291 0.000 1.007 108 E CA 1.991 58.392 56.400 0.002 0.000 0.809 108 E CB 0.256 30.091 29.700 0.225 0.000 0.749 108 E HN 0.282 nan 8.360 nan 0.000 0.450 109 K N -2.736 117.289 120.400 -0.624 0.000 10.409 109 K HA -0.157 4.163 4.320 -0.000 0.000 0.498 109 K C 0.825 176.637 176.600 -1.314 0.000 0.620 109 K CA 1.027 56.860 56.287 -0.756 0.000 1.861 109 K CB -2.094 30.206 32.500 -0.333 0.000 0.727 109 K HN 0.269 nan 8.250 nan 0.000 1.136 110 G N 1.822 110.140 108.800 -0.804 0.000 2.198 110 G HA2 0.250 4.210 3.960 -0.000 0.000 0.280 110 G HA3 0.250 4.210 3.960 -0.000 0.000 0.280 110 G C 0.157 174.762 174.900 -0.492 0.000 0.954 110 G CA 1.117 45.916 45.100 -0.500 0.000 1.281 110 G HN 0.834 nan 8.290 nan 0.000 0.373 111 F N -1.448 118.504 119.950 0.004 0.000 0.588 111 F HA -0.061 4.466 4.527 -0.000 0.000 0.186 111 F C 1.114 176.919 175.800 0.008 0.000 0.796 111 F CA -0.948 57.054 58.000 0.003 0.000 2.883 111 F CB -2.039 36.961 39.000 -0.001 0.000 3.843 111 F HN 0.367 nan 8.300 nan 0.000 0.191 112 M N 0.589 120.337 119.600 0.247 0.000 2.124 112 M HA -0.313 4.167 4.480 -0.000 0.000 0.253 112 M C 2.390 178.825 176.300 0.225 0.000 1.077 112 M CA 2.746 58.190 55.300 0.240 0.000 1.085 112 M CB -0.320 32.325 32.600 0.075 0.000 1.320 112 M HN 0.314 nan 8.290 nan 0.000 0.404 113 K N 0.891 121.386 120.400 0.158 0.000 2.144 113 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 113 K C 1.351 178.016 176.600 0.108 0.000 1.047 113 K CA 1.659 58.012 56.287 0.109 0.000 0.927 113 K CB -0.637 31.911 32.500 0.080 0.000 0.716 113 K HN 0.419 nan 8.250 nan 0.000 0.454 114 I N -0.340 120.314 120.570 0.139 0.000 2.099 114 I HA -0.346 3.824 4.170 -0.000 0.000 0.239 114 I C 1.996 178.138 176.117 0.040 0.000 1.066 114 I CA 1.498 62.813 61.300 0.025 0.000 1.324 114 I CB -0.499 37.402 38.000 -0.165 0.000 1.037 114 I HN -0.033 nan 8.210 nan 0.000 0.401 115 V N 0.327 120.313 119.914 0.120 0.000 2.236 115 V HA -0.427 3.693 4.120 -0.000 0.000 0.255 115 V C 2.579 178.728 176.094 0.091 0.000 1.068 115 V CA 2.553 64.935 62.300 0.136 0.000 1.044 115 V CB -1.133 30.831 31.823 0.235 0.000 0.653 115 V HN 0.502 nan 8.190 nan 0.000 0.448 116 S N -0.496 115.255 115.700 0.085 0.000 2.343 116 S HA -0.192 4.278 4.470 -0.000 0.000 0.219 116 S C 1.945 176.573 174.600 0.047 0.000 1.033 116 S CA 2.060 60.295 58.200 0.059 0.000 1.014 116 S CB -0.469 62.764 63.200 0.053 0.000 0.915 116 S HN 0.501 nan 8.310 nan 0.000 0.435 117 L N 1.696 122.946 121.223 0.045 0.000 1.957 117 L HA -0.063 4.277 4.340 -0.000 0.000 0.228 117 L C 1.008 177.900 176.870 0.035 0.000 1.086 117 L CA 1.892 56.753 54.840 0.034 0.000 0.796 117 L CB -0.811 41.265 42.059 0.028 0.000 0.900 117 L HN 0.388 nan 8.230 nan 0.000 0.439 118 A N -0.026 122.819 122.820 0.042 0.000 2.343 118 A HA 0.465 4.785 4.320 -0.000 0.000 0.305 118 A C -2.027 175.595 177.584 0.063 0.000 1.308 118 A CA -0.618 51.455 52.037 0.060 0.000 0.949 118 A CB 0.069 19.123 19.000 0.089 0.000 1.148 118 A HN 0.549 nan 8.150 nan 0.000 0.545 119 P HA 0.176 nan 4.420 nan 0.000 0.394 119 P C 0.140 177.435 177.300 -0.009 0.000 1.272 119 P CA 0.122 63.237 63.100 0.025 0.000 1.467 119 P CB 1.043 32.758 31.700 0.026 0.000 1.604 120 E N -0.134 120.059 120.200 -0.011 0.000 3.552 120 E HA 0.213 4.563 4.350 -0.000 0.000 0.264 120 E C 0.941 177.512 176.600 -0.048 0.000 1.170 120 E CA -0.700 55.684 56.400 -0.028 0.000 1.313 120 E CB 0.566 30.258 29.700 -0.013 0.000 1.522 120 E HN -0.385 nan 8.360 nan 0.000 0.653 121 V N 0.587 120.478 119.914 -0.037 0.000 3.244 121 V HA -0.155 3.965 4.120 -0.000 0.000 0.273 121 V C 0.776 176.847 176.094 -0.038 0.000 1.180 121 V CA 1.134 63.410 62.300 -0.040 0.000 1.182 121 V CB -1.046 30.761 31.823 -0.025 0.000 0.796 121 V HN 0.274 nan 8.190 nan 0.000 0.543 122 L N 0.000 121.205 121.223 -0.031 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 122 L CB 0.000 42.063 42.059 0.007 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502