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 1whi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIQQESRLKV ADNSGAREVL VIKVLGGSGR RYANIGDVVV ATVKDATPGG DATA SEQUENCE VVKKGQVVKA VVVRTKRGVR RPDGSYIRFD ENACVIIRDD KSPRGTRIFG DATA SEQUENCE PVARELRDKD FMKIISLAPE VI 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 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.471 32.600 -0.214 0.000 1.302 2 I N 3.205 123.831 120.570 0.092 0.000 2.587 2 I HA 0.087 4.258 4.170 0.001 0.000 0.284 2 I C 0.197 176.417 176.117 0.172 0.000 1.134 2 I CA 0.517 61.878 61.300 0.102 0.000 1.410 2 I CB 0.150 38.191 38.000 0.069 0.000 1.392 2 I HN 0.581 nan 8.210 nan 0.000 0.545 3 Q N 5.288 125.172 119.800 0.139 0.000 2.893 3 Q HA 0.348 4.689 4.340 0.001 0.000 0.331 3 Q C -1.260 174.772 176.000 0.053 0.000 0.893 3 Q CA -1.202 54.675 55.803 0.122 0.000 0.783 3 Q CB 0.880 29.750 28.738 0.220 0.000 1.440 3 Q HN 0.600 nan 8.270 nan 0.000 0.508 4 Q N 0.170 119.983 119.800 0.021 0.000 2.315 4 Q HA 0.010 4.350 4.340 0.001 0.000 0.289 4 Q C -0.700 175.314 176.000 0.022 0.000 1.044 4 Q CA 0.996 56.805 55.803 0.011 0.000 0.920 4 Q CB 0.313 29.049 28.738 -0.004 0.000 1.214 4 Q HN 0.774 nan 8.270 nan 0.000 0.392 5 E N 0.031 120.241 120.200 0.016 0.000 3.927 5 E HA -0.172 4.179 4.350 0.001 0.000 0.330 5 E C -0.877 175.735 176.600 0.020 0.000 0.751 5 E CA 0.709 57.119 56.400 0.017 0.000 1.254 5 E CB -1.254 28.455 29.700 0.016 0.000 1.643 5 E HN 0.731 nan 8.360 nan 0.000 0.430 6 S N 0.250 115.965 115.700 0.026 0.000 2.564 6 S HA 0.294 4.765 4.470 0.001 0.000 0.278 6 S C 0.277 174.888 174.600 0.017 0.000 1.333 6 S CA -0.233 57.983 58.200 0.027 0.000 1.048 6 S CB 0.861 64.082 63.200 0.037 0.000 0.900 6 S HN 0.140 nan 8.310 nan 0.000 0.505 7 R N 1.837 122.345 120.500 0.015 0.000 2.312 7 R HA 0.558 4.899 4.340 0.001 0.000 0.311 7 R C -0.888 175.417 176.300 0.008 0.000 1.004 7 R CA -0.399 55.707 56.100 0.010 0.000 0.902 7 R CB 0.688 30.993 30.300 0.009 0.000 1.073 7 R HN 0.476 nan 8.270 nan 0.000 0.457 8 L N 2.924 124.149 121.223 0.003 0.000 2.365 8 L HA 0.491 4.832 4.340 0.001 0.000 0.273 8 L C -0.142 176.726 176.870 -0.003 0.000 1.000 8 L CA -1.360 53.479 54.840 -0.002 0.000 0.819 8 L CB 1.686 43.739 42.059 -0.010 0.000 1.284 8 L HN 0.305 nan 8.230 nan 0.000 0.418 9 K N 1.733 122.131 120.400 -0.004 0.000 2.202 9 K HA 0.392 4.712 4.320 0.001 0.000 0.264 9 K C -0.554 176.046 176.600 -0.000 0.000 1.010 9 K CA -0.501 55.786 56.287 0.001 0.000 0.940 9 K CB 1.854 34.356 32.500 0.002 0.000 0.983 9 K HN 0.243 nan 8.250 nan 0.000 0.475 10 V N 1.828 121.751 119.914 0.015 0.000 2.350 10 V HA 0.219 4.340 4.120 0.001 0.000 0.276 10 V C 0.635 176.766 176.094 0.061 0.000 1.028 10 V CA -0.653 61.660 62.300 0.021 0.000 0.860 10 V CB 1.089 32.927 31.823 0.025 0.000 0.990 10 V HN 0.820 nan 8.190 nan 0.000 0.453 11 A N 4.022 126.865 122.820 0.037 0.000 2.734 11 A HA 0.483 4.804 4.320 0.001 0.000 0.279 11 A C 0.270 177.875 177.584 0.035 0.000 1.386 11 A CA -0.153 51.936 52.037 0.088 0.000 0.987 11 A CB -0.789 18.212 19.000 0.002 0.000 1.041 11 A HN 0.948 nan 8.150 nan 0.000 0.569 12 D N -2.220 118.214 120.400 0.057 0.000 2.744 12 D HA 0.251 4.892 4.640 0.001 0.000 0.304 12 D C -0.222 176.119 176.300 0.069 0.000 1.179 12 D CA -0.575 53.342 54.000 -0.137 0.000 1.024 12 D CB 0.171 40.898 40.800 -0.121 0.000 1.453 12 D HN -0.041 nan 8.370 nan 0.000 0.529 13 N N -0.819 117.867 118.700 -0.022 0.000 2.380 13 N HA 0.042 4.783 4.740 0.001 0.000 0.255 13 N C 0.575 176.122 175.510 0.062 0.000 1.158 13 N CA -0.029 53.105 53.050 0.140 0.000 0.878 13 N CB 0.015 38.597 38.487 0.160 0.000 1.138 13 N HN 0.362 nan 8.380 nan 0.000 0.509 14 S N -1.298 114.421 115.700 0.032 0.000 2.423 14 S HA 0.126 4.597 4.470 0.001 0.000 0.231 14 S C 1.570 176.187 174.600 0.028 0.000 1.014 14 S CA 1.117 59.328 58.200 0.018 0.000 0.965 14 S CB -0.448 62.757 63.200 0.007 0.000 0.785 14 S HN 0.604 nan 8.310 nan 0.000 0.495 15 G N 0.741 109.567 108.800 0.043 0.000 2.481 15 G HA2 0.042 4.003 3.960 0.001 0.000 0.200 15 G HA3 0.042 4.003 3.960 0.001 0.000 0.200 15 G C 0.238 175.156 174.900 0.030 0.000 1.012 15 G CA -0.153 44.968 45.100 0.035 0.000 0.676 15 G HN 1.231 nan 8.290 nan 0.000 0.488 16 A N 0.544 123.381 122.820 0.027 0.000 2.425 16 A HA 0.710 5.030 4.320 0.001 0.000 0.249 16 A C 1.261 178.862 177.584 0.028 0.000 1.084 16 A CA 0.905 52.955 52.037 0.021 0.000 0.781 16 A CB 0.285 19.294 19.000 0.014 0.000 1.019 16 A HN 0.472 nan 8.150 nan 0.000 0.490 17 R N 0.389 120.901 120.500 0.020 0.000 2.221 17 R HA 0.220 4.561 4.340 0.001 0.000 0.195 17 R C 0.145 176.453 176.300 0.013 0.000 0.956 17 R CA 0.582 56.694 56.100 0.019 0.000 1.064 17 R CB 0.591 30.898 30.300 0.011 0.000 1.049 17 R HN 0.870 nan 8.270 nan 0.000 0.534 18 E N 0.830 121.036 120.200 0.009 0.000 2.363 18 E HA 0.282 4.632 4.350 0.001 0.000 0.281 18 E C -1.563 175.039 176.600 0.005 0.000 0.953 18 E CA -0.723 55.681 56.400 0.006 0.000 0.778 18 E CB 2.314 32.017 29.700 0.005 0.000 1.220 18 E HN -0.043 nan 8.360 nan 0.000 0.431 19 V N 1.012 120.927 119.914 0.003 0.000 3.074 19 V HA 0.776 4.897 4.120 0.001 0.000 0.314 19 V C -1.335 174.761 176.094 0.003 0.000 1.117 19 V CA -1.018 61.283 62.300 0.002 0.000 1.014 19 V CB 1.711 33.533 31.823 -0.001 0.000 1.057 19 V HN 0.606 nan 8.190 nan 0.000 0.438 20 L N 2.771 123.996 121.223 0.003 0.000 2.349 20 L HA 0.676 5.016 4.340 0.001 0.000 0.278 20 L C -0.252 176.621 176.870 0.004 0.000 0.996 20 L CA -0.289 54.554 54.840 0.005 0.000 0.825 20 L CB 1.645 43.707 42.059 0.005 0.000 1.243 20 L HN 0.695 nan 8.230 nan 0.000 0.412 21 V N 6.980 126.898 119.914 0.006 0.000 2.599 21 V HA 0.021 4.142 4.120 0.001 0.000 0.300 21 V C 1.281 177.377 176.094 0.003 0.000 1.034 21 V CA 0.690 62.993 62.300 0.005 0.000 1.115 21 V CB 0.689 32.518 31.823 0.010 0.000 0.934 21 V HN 0.806 nan 8.190 nan 0.000 0.485 22 I N 3.553 124.122 120.570 -0.001 0.000 2.947 22 I HA 0.171 4.342 4.170 0.001 0.000 0.263 22 I C 0.861 176.972 176.117 -0.009 0.000 1.130 22 I CA 0.530 61.828 61.300 -0.003 0.000 1.448 22 I CB 0.295 38.294 38.000 -0.003 0.000 1.222 22 I HN 0.734 nan 8.210 nan 0.000 0.453 23 K N -0.058 120.336 120.400 -0.010 0.000 2.575 23 K HA 0.537 4.858 4.320 0.001 0.000 0.279 23 K C -1.467 175.123 176.600 -0.016 0.000 0.969 23 K CA -0.778 55.498 56.287 -0.019 0.000 0.868 23 K CB 2.375 34.863 32.500 -0.019 0.000 1.457 23 K HN -0.269 nan 8.250 nan 0.000 0.426 24 V N 3.172 123.070 119.914 -0.027 0.000 2.383 24 V HA 0.287 4.408 4.120 0.001 0.000 0.275 24 V C 0.166 176.252 176.094 -0.013 0.000 1.036 24 V CA -0.843 61.446 62.300 -0.018 0.000 0.889 24 V CB 0.875 32.679 31.823 -0.030 0.000 0.985 24 V HN 0.586 nan 8.190 nan 0.000 0.459 25 L N 3.824 125.049 121.223 0.003 0.000 2.453 25 L HA 0.645 4.985 4.340 0.001 0.000 0.261 25 L C 1.315 178.192 176.870 0.012 0.000 1.179 25 L CA 0.662 55.507 54.840 0.009 0.000 0.813 25 L CB 0.671 42.744 42.059 0.022 0.000 1.110 25 L HN 0.919 nan 8.230 nan 0.000 0.466 26 G N 0.145 108.951 108.800 0.010 0.000 2.273 26 G HA2 0.235 4.195 3.960 0.001 0.000 0.162 26 G HA3 0.235 4.195 3.960 0.001 0.000 0.162 26 G C 0.239 175.141 174.900 0.004 0.000 1.006 26 G CA -0.203 44.904 45.100 0.012 0.000 0.704 26 G HN 1.344 nan 8.290 nan 0.000 0.487 27 G N -1.006 107.792 108.800 -0.003 0.000 2.525 27 G HA2 0.430 4.390 3.960 0.001 0.000 0.685 27 G HA3 0.430 4.390 3.960 0.001 0.000 0.685 27 G C -0.131 174.760 174.900 -0.014 0.000 1.285 27 G CA 0.403 45.499 45.100 -0.006 0.000 0.849 27 G HN 1.737 nan 8.290 nan 0.000 0.653 28 S N 0.101 115.792 115.700 -0.014 0.000 2.563 28 S HA 0.487 4.957 4.470 0.001 0.000 0.294 28 S C 1.788 176.374 174.600 -0.024 0.000 1.279 28 S CA 2.355 60.544 58.200 -0.019 0.000 1.069 28 S CB 0.170 63.362 63.200 -0.014 0.000 0.828 28 S HN 2.666 nan 8.310 nan 0.000 0.497 29 G N 5.001 113.779 108.800 -0.037 0.000 2.284 29 G HA2 -0.185 3.775 3.960 0.001 0.000 0.216 29 G HA3 -0.185 3.775 3.960 0.001 0.000 0.216 29 G C 0.084 174.939 174.900 -0.074 0.000 1.009 29 G CA -0.326 44.747 45.100 -0.045 0.000 0.625 29 G HN 0.729 nan 8.290 nan 0.000 0.501 30 R N 0.581 121.040 120.500 -0.069 0.000 2.489 30 R HA 0.490 4.831 4.340 0.001 0.000 0.287 30 R C 1.128 177.323 176.300 -0.175 0.000 1.053 30 R CA 0.320 56.366 56.100 -0.091 0.000 1.036 30 R CB 0.887 31.159 30.300 -0.047 0.000 0.966 30 R HN 0.415 nan 8.270 nan 0.000 0.432 31 R N 1.661 121.966 120.500 -0.325 0.000 2.573 31 R HA 0.118 4.459 4.340 0.001 0.000 0.224 31 R C -0.498 175.408 176.300 -0.657 0.000 0.904 31 R CA 0.226 55.975 56.100 -0.585 0.000 0.995 31 R CB 0.711 30.449 30.300 -0.936 0.000 1.430 31 R HN 0.430 nan 8.270 nan 0.000 0.631 32 Y N -0.130 120.177 120.300 0.012 0.000 2.429 32 Y HA 0.665 5.215 4.550 0.000 0.000 0.342 32 Y C -0.169 175.739 175.900 0.013 0.000 1.004 32 Y CA -1.458 56.650 58.100 0.013 0.000 1.075 32 Y CB 1.866 40.335 38.460 0.015 0.000 1.214 32 Y HN -0.052 nan 8.280 nan 0.000 0.455 33 A N 2.828 125.744 122.820 0.160 0.000 2.337 33 A HA 0.735 5.056 4.320 0.001 0.000 0.329 33 A C -0.668 176.965 177.584 0.082 0.000 1.146 33 A CA -0.482 51.608 52.037 0.088 0.000 0.800 33 A CB 1.092 20.120 19.000 0.047 0.000 1.220 33 A HN 0.749 nan 8.150 nan 0.000 0.472 34 N N 0.327 119.063 118.700 0.061 0.000 3.102 34 N HA 0.451 5.192 4.740 0.001 0.000 0.299 34 N C -0.655 174.870 175.510 0.026 0.000 1.482 34 N CA -0.800 52.282 53.050 0.053 0.000 0.785 34 N CB 0.953 39.479 38.487 0.066 0.000 1.680 34 N HN 0.567 nan 8.380 nan 0.000 0.594 35 I N 1.342 121.929 120.570 0.028 0.000 2.906 35 I HA -0.019 4.152 4.170 0.001 0.000 0.301 35 I C 1.588 177.699 176.117 -0.010 0.000 1.221 35 I CA 1.555 62.853 61.300 -0.004 0.000 1.435 35 I CB -0.232 37.790 38.000 0.037 0.000 1.345 35 I HN 0.885 nan 8.210 nan 0.000 0.558 36 G N 3.955 112.707 108.800 -0.079 0.000 2.234 36 G HA2 -0.208 3.753 3.960 0.001 0.000 0.235 36 G HA3 -0.208 3.753 3.960 0.001 0.000 0.235 36 G C 0.074 174.973 174.900 -0.003 0.000 0.997 36 G CA -0.345 44.725 45.100 -0.050 0.000 0.623 36 G HN 0.579 nan 8.290 nan 0.000 0.514 37 D N 0.378 120.773 120.400 -0.009 0.000 2.339 37 D HA 0.511 5.152 4.640 0.001 0.000 0.245 37 D C 0.408 176.701 176.300 -0.011 0.000 1.115 37 D CA 0.078 54.092 54.000 0.024 0.000 0.917 37 D CB 1.930 42.747 40.800 0.027 0.000 1.192 37 D HN 0.173 nan 8.370 nan 0.000 0.428 38 V N 1.735 121.671 119.914 0.037 0.000 2.459 38 V HA 0.385 4.506 4.120 0.001 0.000 0.295 38 V C 0.314 176.418 176.094 0.017 0.000 1.029 38 V CA -0.726 61.593 62.300 0.031 0.000 0.874 38 V CB 1.645 33.529 31.823 0.101 0.000 0.985 38 V HN 0.392 nan 8.190 nan 0.000 0.438 39 V N 3.030 122.945 119.914 0.002 0.000 2.919 39 V HA 0.790 4.911 4.120 0.001 0.000 0.316 39 V C -0.471 175.625 176.094 0.003 0.000 1.077 39 V CA -0.828 61.473 62.300 0.001 0.000 0.977 39 V CB 2.001 33.821 31.823 -0.005 0.000 1.039 39 V HN 0.451 nan 8.190 nan 0.000 0.441 40 V N 2.465 122.381 119.914 0.002 0.000 2.427 40 V HA 0.913 5.034 4.120 0.001 0.000 0.286 40 V C 0.497 176.591 176.094 0.000 0.000 1.034 40 V CA 0.545 62.847 62.300 0.003 0.000 0.893 40 V CB 0.906 32.730 31.823 0.002 0.000 0.982 40 V HN 1.501 nan 8.190 nan 0.000 0.452 41 A N 3.371 126.191 122.820 0.001 0.000 2.594 41 A HA 0.923 5.244 4.320 0.001 0.000 0.291 41 A C -0.273 177.312 177.584 0.001 0.000 1.105 41 A CA -0.461 51.576 52.037 0.000 0.000 0.694 41 A CB 2.095 21.094 19.000 -0.001 0.000 1.291 41 A HN 0.822 nan 8.150 nan 0.000 0.410 42 T N -0.993 113.562 114.554 0.002 0.000 2.824 42 T HA 0.588 4.939 4.350 0.001 0.000 0.280 42 T C -0.284 174.418 174.700 0.003 0.000 0.995 42 T CA -0.603 61.498 62.100 0.002 0.000 1.009 42 T CB 1.103 69.972 68.868 0.002 0.000 0.955 42 T HN 0.780 nan 8.240 nan 0.000 0.452 43 V N 4.188 124.104 119.914 0.003 0.000 2.446 43 V HA 0.164 4.285 4.120 0.001 0.000 0.276 43 V C 1.621 177.717 176.094 0.004 0.000 1.030 43 V CA -0.083 62.219 62.300 0.004 0.000 1.033 43 V CB 0.533 32.359 31.823 0.005 0.000 0.993 43 V HN 1.016 nan 8.190 nan 0.000 0.477 44 K N 2.639 123.042 120.400 0.004 0.000 2.166 44 K HA 0.052 4.373 4.320 0.001 0.000 0.201 44 K C 0.240 176.843 176.600 0.004 0.000 1.052 44 K CA 0.672 56.961 56.287 0.004 0.000 0.969 44 K CB 0.402 32.904 32.500 0.004 0.000 0.761 44 K HN 0.775 nan 8.250 nan 0.000 0.459 45 D N -0.941 119.462 120.400 0.005 0.000 2.857 45 D HA 0.545 5.186 4.640 0.001 0.000 0.227 45 D C -1.977 174.327 176.300 0.007 0.000 1.192 45 D CA -0.452 53.551 54.000 0.005 0.000 0.857 45 D CB 2.237 43.039 40.800 0.004 0.000 1.645 45 D HN 0.209 nan 8.370 nan 0.000 0.482 46 A N 1.021 123.846 122.820 0.007 0.000 2.606 46 A HA 0.681 5.002 4.320 0.001 0.000 0.293 46 A C -0.492 177.097 177.584 0.009 0.000 1.082 46 A CA -0.571 51.472 52.037 0.010 0.000 0.685 46 A CB 1.067 20.073 19.000 0.010 0.000 1.284 46 A HN 0.538 nan 8.150 nan 0.000 0.408 47 T N 1.212 115.774 114.554 0.012 0.000 2.870 47 T HA 0.562 4.913 4.350 0.001 0.000 0.300 47 T C -1.955 172.750 174.700 0.008 0.000 0.989 47 T CA -1.032 61.073 62.100 0.010 0.000 1.139 47 T CB 0.363 69.239 68.868 0.013 0.000 0.920 47 T HN 0.505 nan 8.240 nan 0.000 0.537 48 P HA 0.250 nan 4.420 nan 0.000 0.269 48 P C 1.065 178.369 177.300 0.006 0.000 1.209 48 P CA 0.504 63.608 63.100 0.005 0.000 0.776 48 P CB 0.268 31.970 31.700 0.004 0.000 0.876 49 G N 0.944 109.747 108.800 0.006 0.000 2.168 49 G HA2 -0.170 3.791 3.960 0.001 0.000 0.263 49 G HA3 -0.170 3.791 3.960 0.001 0.000 0.263 49 G C 0.529 175.434 174.900 0.007 0.000 0.977 49 G CA 0.105 45.209 45.100 0.006 0.000 0.659 49 G HN 0.931 nan 8.290 nan 0.000 0.533 50 G N -1.645 107.161 108.800 0.009 0.000 2.537 50 G HA2 0.567 4.528 3.960 0.001 0.000 0.297 50 G HA3 0.567 4.528 3.960 0.001 0.000 0.297 50 G C 1.206 176.112 174.900 0.009 0.000 1.310 50 G CA 0.498 45.605 45.100 0.011 0.000 1.027 50 G HN 1.038 nan 8.290 nan 0.000 0.505 51 V N -0.847 119.072 119.914 0.010 0.000 2.515 51 V HA 0.038 4.159 4.120 0.001 0.000 0.250 51 V C 0.849 176.947 176.094 0.007 0.000 1.058 51 V CA 1.133 63.438 62.300 0.008 0.000 1.064 51 V CB -0.296 31.532 31.823 0.008 0.000 0.675 51 V HN 0.255 nan 8.190 nan 0.000 0.461 52 V N 1.102 121.021 119.914 0.009 0.000 2.472 52 V HA 0.504 4.625 4.120 0.001 0.000 0.290 52 V C -0.181 175.918 176.094 0.008 0.000 1.037 52 V CA -0.567 61.737 62.300 0.008 0.000 0.908 52 V CB 1.557 33.385 31.823 0.009 0.000 0.985 52 V HN 0.399 nan 8.190 nan 0.000 0.454 53 K N 2.496 122.899 120.400 0.006 0.000 2.340 53 K HA 0.544 4.865 4.320 0.001 0.000 0.244 53 K C -0.512 176.091 176.600 0.005 0.000 0.973 53 K CA -0.807 55.484 56.287 0.006 0.000 0.828 53 K CB 1.662 34.165 32.500 0.005 0.000 1.226 53 K HN 0.535 nan 8.250 nan 0.000 0.437 54 K N 0.398 120.801 120.400 0.005 0.000 2.436 54 K HA 0.164 4.485 4.320 0.001 0.000 0.275 54 K C 0.699 177.301 176.600 0.004 0.000 0.999 54 K CA 1.235 57.525 56.287 0.004 0.000 0.980 54 K CB 0.412 32.914 32.500 0.004 0.000 0.919 54 K HN 0.822 nan 8.250 nan 0.000 0.484 55 G N 1.587 110.389 108.800 0.003 0.000 2.253 55 G HA2 -0.302 3.659 3.960 0.001 0.000 0.251 55 G HA3 -0.302 3.659 3.960 0.001 0.000 0.251 55 G C 0.033 174.934 174.900 0.003 0.000 0.998 55 G CA -0.171 44.931 45.100 0.003 0.000 0.621 55 G HN 0.601 nan 8.290 nan 0.000 0.524 56 Q N 0.085 119.887 119.800 0.003 0.000 2.394 56 Q HA 0.506 4.847 4.340 0.001 0.000 0.248 56 Q C 0.078 176.080 176.000 0.003 0.000 0.992 56 Q CA -0.166 55.639 55.803 0.003 0.000 0.888 56 Q CB 1.867 30.607 28.738 0.004 0.000 1.257 56 Q HN 0.204 nan 8.270 nan 0.000 0.462 57 V N 3.118 123.034 119.914 0.003 0.000 2.439 57 V HA 0.401 4.522 4.120 0.001 0.000 0.282 57 V C 0.080 176.176 176.094 0.004 0.000 1.039 57 V CA -0.379 61.922 62.300 0.003 0.000 0.913 57 V CB 1.184 33.009 31.823 0.003 0.000 0.983 57 V HN 0.610 nan 8.190 nan 0.000 0.460 58 V N 2.445 122.361 119.914 0.004 0.000 3.141 58 V HA 0.721 4.841 4.120 0.001 0.000 0.312 58 V C -0.745 175.352 176.094 0.006 0.000 1.157 58 V CA -1.181 61.121 62.300 0.005 0.000 1.041 58 V CB 2.306 34.131 31.823 0.003 0.000 1.071 58 V HN 0.715 nan 8.190 nan 0.000 0.441 59 K N 0.858 121.264 120.400 0.009 0.000 2.207 59 K HA 0.893 5.214 4.320 0.001 0.000 0.255 59 K C -0.680 175.924 176.600 0.007 0.000 0.941 59 K CA -0.328 55.967 56.287 0.014 0.000 0.825 59 K CB 2.027 34.543 32.500 0.027 0.000 1.119 59 K HN 1.233 nan 8.250 nan 0.000 0.430 60 A N 1.607 124.425 122.820 -0.004 0.000 2.549 60 A HA 0.460 4.781 4.320 0.001 0.000 0.297 60 A C -1.574 175.969 177.584 -0.067 0.000 1.061 60 A CA -0.690 51.328 52.037 -0.032 0.000 0.690 60 A CB 1.764 20.743 19.000 -0.035 0.000 1.287 60 A HN 0.454 nan 8.150 nan 0.000 0.402 61 V N 2.737 122.563 119.914 -0.147 0.000 2.472 61 V HA 0.556 4.677 4.120 0.001 0.000 0.290 61 V C -0.244 175.700 176.094 -0.251 0.000 1.037 61 V CA -0.367 61.760 62.300 -0.288 0.000 0.908 61 V CB 1.490 32.873 31.823 -0.733 0.000 0.985 61 V HN 0.788 nan 8.190 nan 0.000 0.454 62 V N 7.504 127.296 119.914 -0.204 0.000 2.508 62 V HA 0.138 4.259 4.120 0.001 0.000 0.281 62 V C 1.006 176.982 176.094 -0.197 0.000 1.041 62 V CA 0.752 62.960 62.300 -0.153 0.000 1.016 62 V CB 1.128 32.900 31.823 -0.085 0.000 0.984 62 V HN 0.944 nan 8.190 nan 0.000 0.478 63 V N 2.335 122.127 119.914 -0.203 0.000 3.645 63 V HA 0.480 4.601 4.120 0.001 0.000 0.275 63 V C 0.662 176.552 176.094 -0.341 0.000 1.356 63 V CA 0.152 62.308 62.300 -0.241 0.000 1.051 63 V CB -0.062 31.619 31.823 -0.235 0.000 0.828 63 V HN 0.768 nan 8.190 nan 0.000 0.441 64 R N 0.936 121.235 120.500 -0.336 0.000 2.584 64 R HA 0.662 5.003 4.340 0.001 0.000 0.276 64 R C -1.068 175.156 176.300 -0.126 0.000 1.046 64 R CA 0.354 56.144 56.100 -0.517 0.000 0.906 64 R CB 2.322 32.197 30.300 -0.709 0.000 1.215 64 R HN 0.518 nan 8.270 nan 0.000 0.449 65 T N -1.750 112.869 114.554 0.109 0.000 2.903 65 T HA 0.342 4.693 4.350 0.001 0.000 0.299 65 T C 0.494 175.319 174.700 0.207 0.000 1.093 65 T CA -1.095 61.084 62.100 0.131 0.000 1.002 65 T CB 2.371 71.299 68.868 0.100 0.000 1.127 65 T HN 0.456 nan 8.240 nan 0.000 0.488 66 K N 0.200 120.674 120.400 0.123 0.000 2.217 66 K HA 0.026 4.347 4.320 0.001 0.000 0.202 66 K C 2.354 178.996 176.600 0.069 0.000 1.051 66 K CA 0.495 56.840 56.287 0.098 0.000 0.952 66 K CB 0.005 32.540 32.500 0.059 0.000 0.736 66 K HN 0.557 nan 8.250 nan 0.000 0.453 67 R N 0.868 121.407 120.500 0.065 0.000 2.075 67 R HA -0.086 4.255 4.340 0.001 0.000 0.232 67 R C 0.695 177.034 176.300 0.066 0.000 1.126 67 R CA 1.349 57.477 56.100 0.046 0.000 0.963 67 R CB -0.169 30.153 30.300 0.036 0.000 0.858 67 R HN 0.280 nan 8.270 nan 0.000 0.435 68 G N -0.490 108.372 108.800 0.105 0.000 2.741 68 G HA2 -0.237 3.723 3.960 0.001 0.000 0.222 68 G HA3 -0.237 3.723 3.960 0.001 0.000 0.222 68 G C -0.609 174.357 174.900 0.109 0.000 1.364 68 G CA -0.290 44.879 45.100 0.115 0.000 0.866 68 G HN 0.773 nan 8.290 nan 0.000 0.555 69 V N -3.346 116.631 119.914 0.105 0.000 2.925 69 V HA 0.893 5.013 4.120 0.001 0.000 0.311 69 V C 0.139 176.265 176.094 0.052 0.000 1.104 69 V CA -0.668 61.681 62.300 0.081 0.000 0.954 69 V CB 1.915 33.777 31.823 0.066 0.000 1.022 69 V HN 1.231 nan 8.190 nan 0.000 0.427 70 R N 2.375 122.867 120.500 -0.014 0.000 2.368 70 R HA 0.615 4.956 4.340 0.001 0.000 0.302 70 R C -0.418 175.752 176.300 -0.217 0.000 1.002 70 R CA -0.640 55.305 56.100 -0.258 0.000 0.929 70 R CB 1.222 31.357 30.300 -0.274 0.000 1.073 70 R HN 0.904 nan 8.270 nan 0.000 0.464 71 R N 3.847 124.179 120.500 -0.281 0.000 2.720 71 R HA 0.274 4.615 4.340 0.001 0.000 0.272 71 R C -1.737 174.469 176.300 -0.156 0.000 0.991 71 R CA -2.003 54.001 56.100 -0.159 0.000 1.010 71 R CB 1.083 31.317 30.300 -0.111 0.000 1.141 71 R HN 0.465 nan 8.270 nan 0.000 0.494 72 P HA -0.172 nan 4.420 nan 0.000 0.218 72 P C 0.160 177.417 177.300 -0.070 0.000 1.148 72 P CA 1.262 64.319 63.100 -0.071 0.000 0.822 72 P CB 0.114 31.789 31.700 -0.042 0.000 0.784 73 D N -2.090 118.268 120.400 -0.070 0.000 2.336 73 D HA 0.106 4.747 4.640 0.001 0.000 0.229 73 D C 1.391 177.650 176.300 -0.067 0.000 1.061 73 D CA 0.538 54.505 54.000 -0.055 0.000 0.875 73 D CB -0.946 39.832 40.800 -0.037 0.000 0.904 73 D HN 0.223 nan 8.370 nan 0.000 0.525 74 G N -0.118 108.611 108.800 -0.119 0.000 2.175 74 G HA2 -0.282 3.679 3.960 0.001 0.000 0.244 74 G HA3 -0.282 3.679 3.960 0.001 0.000 0.244 74 G C 0.427 175.233 174.900 -0.156 0.000 0.982 74 G CA 0.365 45.387 45.100 -0.130 0.000 0.641 74 G HN 0.834 nan 8.290 nan 0.000 0.527 75 S N -0.515 115.095 115.700 -0.150 0.000 2.652 75 S HA 0.783 5.254 4.470 0.001 0.000 0.270 75 S C -0.554 173.922 174.600 -0.207 0.000 1.243 75 S CA -0.521 57.637 58.200 -0.070 0.000 0.999 75 S CB 1.650 64.833 63.200 -0.029 0.000 0.973 75 S HN 0.574 nan 8.310 nan 0.000 0.544 76 Y N -0.239 120.041 120.300 -0.034 0.000 2.421 76 Y HA 0.648 5.200 4.550 0.002 0.000 0.339 76 Y C -0.706 175.151 175.900 -0.073 0.000 0.996 76 Y CA -0.919 57.157 58.100 -0.040 0.000 1.046 76 Y CB 1.560 39.998 38.460 -0.038 0.000 1.226 76 Y HN 0.570 nan 8.280 nan 0.000 0.445 77 I N 4.438 125.041 120.570 0.055 0.000 2.509 77 I HA 0.615 4.786 4.170 0.001 0.000 0.293 77 I C -0.552 175.468 176.117 -0.162 0.000 1.020 77 I CA -0.715 60.522 61.300 -0.104 0.000 1.088 77 I CB 1.696 39.615 38.000 -0.136 0.000 1.267 77 I HN 0.670 nan 8.210 nan 0.000 0.430 78 R N 4.040 124.343 120.500 -0.328 0.000 2.817 78 R HA 0.775 5.116 4.340 0.001 0.000 0.268 78 R C -1.794 174.182 176.300 -0.539 0.000 1.027 78 R CA -0.716 55.231 56.100 -0.254 0.000 0.928 78 R CB 1.540 31.803 30.300 -0.061 0.000 1.228 78 R HN 0.256 nan 8.270 nan 0.000 0.469 79 F N -0.296 119.663 119.950 0.015 0.000 2.654 79 F HA 0.261 4.788 4.527 0.001 0.000 0.334 79 F C 0.665 176.470 175.800 0.007 0.000 1.078 79 F CA -0.812 57.195 58.000 0.012 0.000 0.986 79 F CB 1.430 40.436 39.000 0.011 0.000 1.362 79 F HN 0.754 nan 8.300 nan 0.000 0.498 80 D N -0.827 119.699 120.400 0.210 0.000 2.328 80 D HA 0.050 4.690 4.640 0.001 0.000 0.221 80 D C -0.300 176.056 176.300 0.094 0.000 1.072 80 D CA 0.239 54.306 54.000 0.110 0.000 0.850 80 D CB -0.343 40.502 40.800 0.074 0.000 0.922 80 D HN 0.783 nan 8.370 nan 0.000 0.516 81 E N -1.236 119.034 120.200 0.116 0.000 2.423 81 E HA 0.369 4.720 4.350 0.001 0.000 0.280 81 E C -1.359 175.270 176.600 0.048 0.000 1.030 81 E CA -1.053 55.384 56.400 0.062 0.000 0.812 81 E CB 0.520 30.242 29.700 0.038 0.000 1.313 81 E HN -0.250 nan 8.360 nan 0.000 0.456 82 N N 0.277 118.990 118.700 0.022 0.000 2.437 82 N HA 0.562 5.303 4.740 0.001 0.000 0.259 82 N C -1.307 174.189 175.510 -0.023 0.000 0.983 82 N CA -0.205 52.846 53.050 0.003 0.000 0.937 82 N CB 1.646 40.141 38.487 0.013 0.000 1.122 82 N HN 0.628 nan 8.380 nan 0.000 0.499 83 A N 0.966 123.748 122.820 -0.062 0.000 2.469 83 A HA 0.824 5.145 4.320 0.001 0.000 0.299 83 A C -0.248 177.281 177.584 -0.091 0.000 1.098 83 A CA -0.647 51.348 52.037 -0.070 0.000 0.737 83 A CB 0.935 19.884 19.000 -0.083 0.000 1.312 83 A HN 0.775 nan 8.150 nan 0.000 0.414 84 C N -0.820 118.435 119.300 -0.076 0.000 3.236 84 C HA 0.915 5.375 4.460 0.001 0.000 0.312 84 C C -0.925 174.014 174.990 -0.086 0.000 1.374 84 C CA -0.758 58.204 59.018 -0.094 0.000 1.455 84 C CB 0.826 28.522 27.740 -0.073 0.000 1.834 84 C HN 0.796 nan 8.230 nan 0.000 0.460 85 V N 1.915 121.765 119.914 -0.107 0.000 2.540 85 V HA 0.436 4.556 4.120 0.001 0.000 0.302 85 V C -0.032 176.022 176.094 -0.067 0.000 1.035 85 V CA -0.325 61.921 62.300 -0.090 0.000 0.873 85 V CB 1.657 33.410 31.823 -0.117 0.000 0.992 85 V HN 0.829 nan 8.190 nan 0.000 0.428 86 I N 6.219 126.766 120.570 -0.039 0.000 2.496 86 I HA 0.345 4.516 4.170 0.001 0.000 0.285 86 I C 0.073 176.186 176.117 -0.007 0.000 1.080 86 I CA 0.245 61.533 61.300 -0.019 0.000 1.404 86 I CB 0.567 38.561 38.000 -0.010 0.000 1.403 86 I HN 0.592 nan 8.210 nan 0.000 0.539 87 I N 3.671 124.249 120.570 0.013 0.000 2.957 87 I HA 0.624 4.794 4.170 0.001 0.000 0.310 87 I C -0.283 175.858 176.117 0.039 0.000 1.063 87 I CA -1.169 60.156 61.300 0.041 0.000 1.033 87 I CB 1.796 39.856 38.000 0.101 0.000 1.230 87 I HN 0.466 nan 8.210 nan 0.000 0.447 88 R N 1.142 121.666 120.500 0.040 0.000 2.531 88 R HA 0.264 4.605 4.340 0.001 0.000 0.260 88 R C 0.205 176.525 176.300 0.034 0.000 1.144 88 R CA -0.695 55.422 56.100 0.028 0.000 1.171 88 R CB 0.428 30.739 30.300 0.018 0.000 1.199 88 R HN 0.634 nan 8.270 nan 0.000 0.594 89 D N 1.136 121.549 120.400 0.020 0.000 2.218 89 D HA -0.138 4.503 4.640 0.001 0.000 0.204 89 D C 0.828 177.131 176.300 0.005 0.000 0.976 89 D CA 1.335 55.344 54.000 0.016 0.000 0.853 89 D CB -0.115 40.689 40.800 0.007 0.000 0.939 89 D HN 0.532 nan 8.370 nan 0.000 0.481 90 D N 0.137 120.537 120.400 -0.001 0.000 2.319 90 D HA -0.038 4.603 4.640 0.001 0.000 0.230 90 D C 0.538 176.819 176.300 -0.032 0.000 1.094 90 D CA 0.025 54.012 54.000 -0.022 0.000 0.856 90 D CB 0.004 40.792 40.800 -0.020 0.000 0.915 90 D HN 0.083 nan 8.370 nan 0.000 0.517 91 K N -1.426 118.979 120.400 0.009 0.000 3.587 91 K HA -0.134 4.187 4.320 0.001 0.000 0.294 91 K C -0.220 176.453 176.600 0.122 0.000 1.279 91 K CA 0.872 57.197 56.287 0.064 0.000 1.004 91 K CB -1.952 30.430 32.500 -0.198 0.000 1.276 91 K HN 0.144 nan 8.250 nan 0.000 0.459 92 S N 2.213 117.946 115.700 0.055 0.000 2.564 92 S HA 0.192 4.662 4.470 0.001 0.000 0.278 92 S C -1.982 172.648 174.600 0.050 0.000 1.333 92 S CA -0.897 57.332 58.200 0.048 0.000 1.048 92 S CB 0.746 63.956 63.200 0.017 0.000 0.900 92 S HN 0.064 nan 8.310 nan 0.000 0.505 93 P HA 0.217 nan 4.420 nan 0.000 0.275 93 P C 0.072 177.370 177.300 -0.002 0.000 1.228 93 P CA -0.358 62.747 63.100 0.009 0.000 0.786 93 P CB 0.768 32.457 31.700 -0.018 0.000 0.927 94 R N 1.377 121.874 120.500 -0.006 0.000 2.153 94 R HA 0.079 4.420 4.340 0.001 0.000 0.218 94 R C 1.514 177.805 176.300 -0.015 0.000 1.072 94 R CA 0.827 56.924 56.100 -0.006 0.000 0.990 94 R CB -0.287 30.012 30.300 -0.001 0.000 0.889 94 R HN 0.581 nan 8.270 nan 0.000 0.452 95 G N -0.563 108.220 108.800 -0.029 0.000 2.557 95 G HA2 0.153 4.114 3.960 0.001 0.000 0.292 95 G HA3 0.153 4.114 3.960 0.001 0.000 0.292 95 G C 0.588 175.454 174.900 -0.057 0.000 1.237 95 G CA -0.142 44.933 45.100 -0.042 0.000 0.978 95 G HN 0.195 nan 8.290 nan 0.000 0.498 96 T N -2.895 111.618 114.554 -0.068 0.000 3.044 96 T HA 0.376 4.727 4.350 0.001 0.000 0.260 96 T C 0.662 175.291 174.700 -0.117 0.000 1.019 96 T CA -0.203 61.855 62.100 -0.069 0.000 0.921 96 T CB 0.336 69.182 68.868 -0.038 0.000 1.053 96 T HN 0.262 nan 8.240 nan 0.000 0.533 97 R N 0.868 121.242 120.500 -0.210 0.000 2.725 97 R HA 0.617 4.958 4.340 0.001 0.000 0.277 97 R C -1.359 174.577 176.300 -0.607 0.000 0.987 97 R CA -0.984 54.897 56.100 -0.366 0.000 0.901 97 R CB 1.753 31.809 30.300 -0.407 0.000 1.207 97 R HN 0.189 nan 8.270 nan 0.000 0.463 98 I N 2.842 123.073 120.570 -0.565 0.000 2.474 98 I HA 0.453 4.623 4.170 0.001 0.000 0.294 98 I C -0.498 175.294 176.117 -0.542 0.000 1.005 98 I CA -0.829 60.172 61.300 -0.499 0.000 1.113 98 I CB 1.230 39.094 38.000 -0.227 0.000 1.289 98 I HN 0.351 nan 8.210 nan 0.000 0.436 99 F N 2.412 122.343 119.950 -0.031 0.000 2.469 99 F HA 0.745 5.273 4.527 0.001 0.000 0.332 99 F C 0.863 176.642 175.800 -0.035 0.000 1.103 99 F CA -0.725 57.260 58.000 -0.026 0.000 0.979 99 F CB 1.499 40.485 39.000 -0.022 0.000 1.137 99 F HN 0.720 nan 8.300 nan 0.000 0.463 100 G N 2.990 111.895 108.800 0.174 0.000 2.758 100 G HA2 -0.075 3.886 3.960 0.001 0.000 0.686 100 G HA3 -0.075 3.886 3.960 0.001 0.000 0.686 100 G C -3.099 171.823 174.900 0.036 0.000 1.389 100 G CA -1.427 43.726 45.100 0.087 0.000 0.845 100 G HN 0.529 nan 8.290 nan 0.000 0.572 101 P HA 0.482 nan 4.420 nan 0.000 0.271 101 P C 0.242 177.510 177.300 -0.053 0.000 1.218 101 P CA 0.319 63.457 63.100 0.064 0.000 0.780 101 P CB 1.411 33.225 31.700 0.190 0.000 0.901 102 V N -1.326 118.572 119.914 -0.027 0.000 2.914 102 V HA 0.850 4.971 4.120 0.001 0.000 0.314 102 V C -0.229 175.889 176.094 0.040 0.000 1.084 102 V CA -1.489 60.745 62.300 -0.111 0.000 0.963 102 V CB 1.397 33.158 31.823 -0.102 0.000 1.025 102 V HN 0.693 nan 8.190 nan 0.000 0.432 103 A N 2.516 125.365 122.820 0.048 0.000 2.388 103 A HA 0.511 4.831 4.320 0.001 0.000 0.257 103 A C 1.116 178.754 177.584 0.090 0.000 1.095 103 A CA -0.022 52.117 52.037 0.170 0.000 0.791 103 A CB 0.252 19.381 19.000 0.215 0.000 1.029 103 A HN 1.076 nan 8.150 nan 0.000 0.489 104 R N 0.480 121.035 120.500 0.092 0.000 2.237 104 R HA -0.126 4.215 4.340 0.001 0.000 0.219 104 R C 0.874 177.212 176.300 0.063 0.000 1.080 104 R CA 1.618 57.757 56.100 0.065 0.000 0.995 104 R CB -0.070 30.262 30.300 0.054 0.000 0.875 104 R HN 0.868 nan 8.270 nan 0.000 0.462 105 E N 0.571 120.811 120.200 0.068 0.000 2.219 105 E HA -0.190 4.161 4.350 0.001 0.000 0.198 105 E C 1.665 178.316 176.600 0.086 0.000 0.998 105 E CA 1.031 57.471 56.400 0.066 0.000 0.818 105 E CB -0.136 29.603 29.700 0.065 0.000 0.741 105 E HN 0.387 nan 8.360 nan 0.000 0.477 106 L N 0.019 121.293 121.223 0.084 0.000 2.191 106 L HA -0.186 4.154 4.340 0.001 0.000 0.212 106 L C 2.407 179.396 176.870 0.198 0.000 1.103 106 L CA 1.034 55.960 54.840 0.143 0.000 0.769 106 L CB -0.308 41.790 42.059 0.064 0.000 0.908 106 L HN 0.072 nan 8.230 nan 0.000 0.438 107 R N 0.692 121.261 120.500 0.115 0.000 2.091 107 R HA -0.188 4.153 4.340 0.001 0.000 0.238 107 R C 1.725 178.065 176.300 0.066 0.000 1.136 107 R CA 1.771 57.921 56.100 0.083 0.000 0.959 107 R CB -0.443 29.889 30.300 0.054 0.000 0.856 107 R HN 0.265 nan 8.270 nan 0.000 0.437 108 D N 0.095 120.536 120.400 0.069 0.000 2.219 108 D HA -0.095 4.545 4.640 0.001 0.000 0.205 108 D C 0.798 177.125 176.300 0.044 0.000 0.970 108 D CA 0.967 54.996 54.000 0.048 0.000 0.851 108 D CB 0.082 40.910 40.800 0.047 0.000 0.943 108 D HN 0.148 nan 8.370 nan 0.000 0.488 109 K N 0.681 121.138 120.400 0.096 0.000 2.410 109 K HA 0.026 4.347 4.320 0.001 0.000 0.200 109 K C -0.103 176.389 176.600 -0.181 0.000 1.023 109 K CA -0.120 56.205 56.287 0.064 0.000 1.149 109 K CB 0.516 33.199 32.500 0.305 0.000 0.859 109 K HN -0.063 nan 8.250 nan 0.000 0.514 110 D N -0.334 119.992 120.400 -0.123 0.000 2.981 110 D HA -0.197 4.444 4.640 0.001 0.000 0.223 110 D C -1.079 175.025 176.300 -0.327 0.000 1.151 110 D CA 0.366 54.236 54.000 -0.216 0.000 0.827 110 D CB -1.703 38.946 40.800 -0.252 0.000 1.101 110 D HN 0.125 nan 8.370 nan 0.000 0.426 111 F N 0.585 120.530 119.950 -0.009 0.000 2.660 111 F HA 0.243 4.771 4.527 0.001 0.000 0.342 111 F C 1.741 177.531 175.800 -0.016 0.000 1.195 111 F CA -0.526 57.466 58.000 -0.014 0.000 1.300 111 F CB 0.139 39.129 39.000 -0.017 0.000 1.616 111 F HN 0.018 nan 8.300 nan 0.000 0.592 112 M N -0.353 119.283 119.600 0.060 0.000 2.159 112 M HA -0.172 4.309 4.480 0.001 0.000 0.263 112 M C 2.378 178.702 176.300 0.041 0.000 1.063 112 M CA 1.384 56.708 55.300 0.040 0.000 1.110 112 M CB -0.735 31.866 32.600 0.002 0.000 1.374 112 M HN 0.186 nan 8.290 nan 0.000 0.411 113 K N 1.112 121.538 120.400 0.043 0.000 2.057 113 K HA 0.023 4.344 4.320 0.001 0.000 0.206 113 K C 1.776 178.392 176.600 0.026 0.000 1.050 113 K CA 1.189 57.493 56.287 0.027 0.000 0.935 113 K CB -0.496 32.018 32.500 0.023 0.000 0.715 113 K HN 0.311 nan 8.250 nan 0.000 0.439 114 I N 0.466 121.069 120.570 0.054 0.000 2.226 114 I HA -0.264 3.907 4.170 0.001 0.000 0.245 114 I C 1.891 178.013 176.117 0.007 0.000 1.100 114 I CA 0.782 62.093 61.300 0.019 0.000 1.374 114 I CB -0.279 37.734 38.000 0.022 0.000 1.057 114 I HN 0.129 nan 8.210 nan 0.000 0.413 115 I N 0.916 121.507 120.570 0.036 0.000 2.264 115 I HA -0.269 3.902 4.170 0.001 0.000 0.248 115 I C 2.869 178.993 176.117 0.012 0.000 1.111 115 I CA 2.027 63.343 61.300 0.027 0.000 1.382 115 I CB -1.183 36.844 38.000 0.044 0.000 1.060 115 I HN 0.357 nan 8.210 nan 0.000 0.418 116 S N 0.837 116.543 115.700 0.011 0.000 2.387 116 S HA -0.070 4.401 4.470 0.001 0.000 0.226 116 S C 1.996 176.591 174.600 -0.009 0.000 1.026 116 S CA 0.714 58.915 58.200 0.002 0.000 0.972 116 S CB -0.705 62.496 63.200 0.002 0.000 0.814 116 S HN 0.447 nan 8.310 nan 0.000 0.477 117 L N 1.409 122.619 121.223 -0.021 0.000 2.313 117 L HA 0.278 4.619 4.340 0.001 0.000 0.214 117 L C 1.584 178.423 176.870 -0.052 0.000 1.119 117 L CA 0.173 54.988 54.840 -0.043 0.000 0.809 117 L CB -0.770 41.249 42.059 -0.066 0.000 0.933 117 L HN 0.361 nan 8.230 nan 0.000 0.449 118 A N 0.684 123.480 122.820 -0.040 0.000 2.540 118 A HA 0.130 4.451 4.320 0.001 0.000 0.239 118 A C -1.361 176.217 177.584 -0.011 0.000 1.061 118 A CA -0.812 51.204 52.037 -0.035 0.000 0.758 118 A CB -0.114 18.872 19.000 -0.023 0.000 0.991 118 A HN 0.031 nan 8.150 nan 0.000 0.502 119 P HA -0.066 nan 4.420 nan 0.000 0.216 119 P C 0.332 177.650 177.300 0.030 0.000 1.150 119 P CA 1.487 64.602 63.100 0.025 0.000 0.837 119 P CB 0.331 32.061 31.700 0.050 0.000 0.786 120 E N -1.791 118.430 120.200 0.034 0.000 2.375 120 E HA 0.384 4.735 4.350 0.001 0.000 0.280 120 E C -1.832 174.798 176.600 0.049 0.000 0.972 120 E CA -0.722 55.703 56.400 0.043 0.000 0.782 120 E CB 1.871 31.604 29.700 0.054 0.000 1.229 120 E HN -0.409 nan 8.360 nan 0.000 0.439 121 V N 4.690 124.635 119.914 0.051 0.000 2.448 121 V HA 0.508 4.629 4.120 0.001 0.000 0.295 121 V C 0.098 176.238 176.094 0.077 0.000 1.025 121 V CA -0.466 61.870 62.300 0.062 0.000 0.859 121 V CB 1.251 33.101 31.823 0.045 0.000 0.988 121 V HN 0.592 nan 8.190 nan 0.000 0.431 122 I N 0.000 120.639 120.570 0.115 0.000 2.984 122 I HA 0.000 4.171 4.170 0.001 0.000 0.288 122 I CA 0.000 61.361 61.300 0.102 0.000 1.566 122 I CB 0.000 38.079 38.000 0.131 0.000 1.214 122 I HN 0.000 nan 8.210 nan 0.000 0.494