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 1g2a_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.620 174.600 0.033 0.000 1.055 1 S CA 0.000 58.218 58.200 0.030 0.000 1.107 1 S CB 0.000 63.212 63.200 0.019 0.000 0.593 2 V N 3.261 123.193 119.914 0.030 0.000 2.465 2 V HA 0.461 4.582 4.120 0.001 0.000 0.279 2 V C -0.178 175.923 176.094 0.013 0.000 1.045 2 V CA -0.398 61.919 62.300 0.029 0.000 0.938 2 V CB 0.777 32.621 31.823 0.034 0.000 0.986 2 V HN 0.663 nan 8.190 nan 0.000 0.467 3 L N 3.800 125.026 121.223 0.004 0.000 2.344 3 L HA 0.539 4.879 4.340 0.001 0.000 0.272 3 L C 0.160 177.023 176.870 -0.013 0.000 1.035 3 L CA -0.618 54.216 54.840 -0.010 0.000 0.807 3 L CB 1.280 43.324 42.059 -0.025 0.000 1.237 3 L HN 0.600 nan 8.230 nan 0.000 0.442 4 Q N 0.910 120.696 119.800 -0.022 0.000 2.352 4 Q HA 0.281 4.621 4.340 0.001 0.000 0.260 4 Q C -1.150 174.832 176.000 -0.030 0.000 0.976 4 Q CA -0.304 55.480 55.803 -0.032 0.000 0.881 4 Q CB 1.332 30.041 28.738 -0.048 0.000 1.235 4 Q HN 0.431 nan 8.270 nan 0.000 0.419 5 V N 5.848 125.754 119.914 -0.013 0.000 2.394 5 V HA 0.244 4.365 4.120 0.001 0.000 0.282 5 V C 0.093 176.211 176.094 0.041 0.000 1.031 5 V CA -0.628 61.687 62.300 0.025 0.000 0.881 5 V CB 1.100 32.969 31.823 0.078 0.000 0.982 5 V HN 0.762 nan 8.190 nan 0.000 0.451 6 L N 5.478 126.723 121.223 0.036 0.000 2.461 6 L HA 0.322 4.662 4.340 0.001 0.000 0.272 6 L C 0.276 177.281 176.870 0.225 0.000 1.197 6 L CA 0.178 55.051 54.840 0.055 0.000 0.836 6 L CB 0.000 42.084 42.059 0.041 0.000 1.105 6 L HN 0.645 nan 8.230 nan 0.000 0.477 7 H N 2.031 121.103 119.070 0.004 0.000 2.621 7 H HA 0.441 4.998 4.556 0.001 0.000 0.360 7 H C -0.180 175.151 175.328 0.005 0.000 1.163 7 H CA -1.232 54.822 56.048 0.010 0.000 1.194 7 H CB 2.223 31.991 29.762 0.011 0.000 1.649 7 H HN 0.516 nan 8.280 nan 0.000 0.532 8 I N 0.816 121.447 120.570 0.102 0.000 2.892 8 I HA 0.090 4.260 4.170 0.001 0.000 0.287 8 I C -1.855 174.297 176.117 0.059 0.000 1.205 8 I CA -1.555 59.770 61.300 0.043 0.000 1.409 8 I CB 0.393 38.383 38.000 -0.017 0.000 1.367 8 I HN 0.470 nan 8.210 nan 0.000 0.597 9 P HA 0.074 nan 4.420 nan 0.000 0.249 9 P C -0.319 176.989 177.300 0.014 0.000 1.583 9 P CA -0.102 63.005 63.100 0.012 0.000 0.988 9 P CB -0.145 31.556 31.700 0.001 0.000 1.530 10 D N 1.643 122.060 120.400 0.029 0.000 2.520 10 D HA -0.076 4.565 4.640 0.001 0.000 0.243 10 D C 0.813 177.122 176.300 0.015 0.000 1.160 10 D CA 0.478 54.492 54.000 0.024 0.000 0.877 10 D CB 0.963 41.785 40.800 0.036 0.000 1.150 10 D HN 0.034 nan 8.370 nan 0.000 0.494 11 E N 3.463 123.665 120.200 0.002 0.000 2.265 11 E HA -0.148 4.203 4.350 0.001 0.000 0.196 11 E C 1.829 178.422 176.600 -0.011 0.000 0.996 11 E CA 0.763 57.157 56.400 -0.010 0.000 0.832 11 E CB -0.073 29.616 29.700 -0.020 0.000 0.756 11 E HN 0.470 nan 8.360 nan 0.000 0.491 12 R N 0.291 120.794 120.500 0.006 0.000 2.200 12 R HA -0.050 4.291 4.340 0.001 0.000 0.234 12 R C 1.874 178.216 176.300 0.070 0.000 1.127 12 R CA 0.828 56.938 56.100 0.017 0.000 0.989 12 R CB -0.416 29.935 30.300 0.085 0.000 0.869 12 R HN 0.234 nan 8.270 nan 0.000 0.459 13 L N 0.350 121.612 121.223 0.066 0.000 2.456 13 L HA -0.098 4.243 4.340 0.001 0.000 0.224 13 L C 1.713 178.621 176.870 0.063 0.000 1.148 13 L CA 0.733 55.624 54.840 0.085 0.000 0.825 13 L CB -0.087 42.016 42.059 0.073 0.000 0.937 13 L HN 0.052 nan 8.230 nan 0.000 0.450 14 R N 0.041 120.550 120.500 0.014 0.000 2.334 14 R HA 0.151 4.491 4.340 0.001 0.000 0.216 14 R C 0.224 176.504 176.300 -0.032 0.000 0.905 14 R CA 0.063 56.156 56.100 -0.011 0.000 1.064 14 R CB -0.222 30.059 30.300 -0.031 0.000 1.046 14 R HN 0.276 nan 8.270 nan 0.000 0.508 15 K N 1.033 121.394 120.400 -0.065 0.000 2.326 15 K HA 0.178 4.499 4.320 0.001 0.000 0.275 15 K C -0.228 176.349 176.600 -0.037 0.000 1.018 15 K CA -0.146 56.052 56.287 -0.147 0.000 0.962 15 K CB 1.473 33.672 32.500 -0.502 0.000 0.953 15 K HN -0.241 nan 8.250 nan 0.000 0.475 16 V N 3.222 123.114 119.914 -0.038 0.000 2.432 16 V HA 0.164 4.284 4.120 0.001 0.000 0.271 16 V C 0.364 176.480 176.094 0.038 0.000 1.046 16 V CA -0.688 61.618 62.300 0.010 0.000 0.945 16 V CB 0.867 32.687 31.823 -0.004 0.000 0.992 16 V HN 0.880 nan 8.190 nan 0.000 0.471 17 A N 6.122 128.991 122.820 0.081 0.000 2.445 17 A HA 0.414 4.734 4.320 0.001 0.000 0.242 17 A C 0.359 177.978 177.584 0.058 0.000 1.075 17 A CA -0.192 51.904 52.037 0.100 0.000 0.777 17 A CB 0.193 19.247 19.000 0.091 0.000 1.013 17 A HN 0.847 nan 8.150 nan 0.000 0.493 18 K N 1.733 122.168 120.400 0.057 0.000 2.090 18 K HA 0.455 4.776 4.320 0.001 0.000 0.249 18 K C -2.656 173.961 176.600 0.028 0.000 0.995 18 K CA -1.669 54.639 56.287 0.035 0.000 0.914 18 K CB 0.404 32.923 32.500 0.032 0.000 1.057 18 K HN 0.403 nan 8.250 nan 0.000 0.462 19 P HA 0.036 nan 4.420 nan 0.000 0.275 19 P C -0.722 176.587 177.300 0.016 0.000 1.228 19 P CA -0.450 62.659 63.100 0.015 0.000 0.786 19 P CB 0.545 32.250 31.700 0.010 0.000 0.927 20 V N 3.067 122.990 119.914 0.015 0.000 2.529 20 V HA -0.057 4.063 4.120 0.001 0.000 0.292 20 V C 1.868 177.971 176.094 0.015 0.000 1.028 20 V CA 0.683 62.992 62.300 0.016 0.000 1.074 20 V CB 0.044 31.877 31.823 0.018 0.000 0.958 20 V HN 0.702 nan 8.190 nan 0.000 0.481 21 E N 3.479 123.688 120.200 0.015 0.000 2.072 21 E HA -0.053 4.297 4.350 0.001 0.000 0.190 21 E C 0.798 177.407 176.600 0.015 0.000 0.982 21 E CA 0.896 57.304 56.400 0.014 0.000 0.803 21 E CB 0.400 30.107 29.700 0.013 0.000 0.755 21 E HN 0.818 nan 8.360 nan 0.000 0.453 22 E N -0.732 119.478 120.200 0.017 0.000 2.354 22 E HA 0.186 4.537 4.350 0.001 0.000 0.283 22 E C -1.675 174.939 176.600 0.023 0.000 0.938 22 E CA -0.536 55.876 56.400 0.020 0.000 0.777 22 E CB 2.009 31.719 29.700 0.017 0.000 1.222 22 E HN -0.093 nan 8.360 nan 0.000 0.423 23 V N 6.033 125.964 119.914 0.029 0.000 2.313 23 V HA 0.200 4.321 4.120 0.001 0.000 0.252 23 V C 0.236 176.348 176.094 0.031 0.000 1.112 23 V CA -0.056 62.264 62.300 0.034 0.000 0.984 23 V CB -0.674 31.177 31.823 0.046 0.000 1.157 23 V HN 0.592 nan 8.190 nan 0.000 0.493 24 N N 3.644 122.360 118.700 0.027 0.000 2.906 24 N HA 0.613 5.354 4.740 0.001 0.000 0.327 24 N C 1.267 176.792 175.510 0.024 0.000 1.344 24 N CA -0.340 52.724 53.050 0.023 0.000 0.823 24 N CB 1.851 40.349 38.487 0.019 0.000 1.351 24 N HN 0.253 nan 8.380 nan 0.000 0.604 25 A N 0.100 122.932 122.820 0.021 0.000 1.908 25 A HA -0.263 4.057 4.320 0.001 0.000 0.218 25 A C 2.042 179.639 177.584 0.022 0.000 1.181 25 A CA 1.956 54.006 52.037 0.021 0.000 0.627 25 A CB -1.161 17.850 19.000 0.017 0.000 0.818 25 A HN 0.908 nan 8.150 nan 0.000 0.445 26 E N -0.346 119.864 120.200 0.018 0.000 2.070 26 E HA -0.206 4.145 4.350 0.001 0.000 0.197 26 E C 1.814 178.425 176.600 0.018 0.000 1.004 26 E CA 1.576 57.985 56.400 0.016 0.000 0.805 26 E CB -0.177 29.531 29.700 0.012 0.000 0.744 26 E HN 0.504 nan 8.360 nan 0.000 0.451 27 I N 1.122 121.704 120.570 0.020 0.000 2.361 27 I HA -0.243 3.928 4.170 0.001 0.000 0.251 27 I C 2.353 178.490 176.117 0.033 0.000 1.133 27 I CA 1.384 62.697 61.300 0.022 0.000 1.413 27 I CB -1.132 36.883 38.000 0.025 0.000 1.073 27 I HN 0.300 nan 8.210 nan 0.000 0.424 28 Q N -0.022 119.802 119.800 0.039 0.000 2.123 28 Q HA -0.170 4.171 4.340 0.001 0.000 0.199 28 Q C 2.347 178.380 176.000 0.056 0.000 0.966 28 Q CA 0.986 56.821 55.803 0.054 0.000 0.845 28 Q CB -0.157 28.610 28.738 0.048 0.000 0.907 28 Q HN 0.413 nan 8.270 nan 0.000 0.439 29 R N 0.995 121.519 120.500 0.040 0.000 2.081 29 R HA -0.148 4.193 4.340 0.001 0.000 0.235 29 R C 2.067 178.390 176.300 0.038 0.000 1.131 29 R CA 1.257 57.380 56.100 0.038 0.000 0.960 29 R CB -0.219 30.097 30.300 0.026 0.000 0.856 29 R HN 0.221 nan 8.270 nan 0.000 0.436 30 I N 0.401 120.985 120.570 0.024 0.000 2.163 30 I HA -0.289 3.882 4.170 0.001 0.000 0.243 30 I C 2.332 178.455 176.117 0.010 0.000 1.085 30 I CA 1.182 62.486 61.300 0.006 0.000 1.347 30 I CB -0.247 37.746 38.000 -0.011 0.000 1.044 30 I HN 0.049 nan 8.210 nan 0.000 0.408 31 V N 0.798 120.733 119.914 0.035 0.000 2.332 31 V HA -0.309 3.811 4.120 0.001 0.000 0.248 31 V C 2.061 178.252 176.094 0.162 0.000 1.055 31 V CA 2.103 64.436 62.300 0.054 0.000 1.038 31 V CB -0.665 31.230 31.823 0.121 0.000 0.651 31 V HN 0.410 nan 8.190 nan 0.000 0.450 32 D N -0.207 120.303 120.400 0.182 0.000 2.144 32 D HA -0.136 4.504 4.640 0.001 0.000 0.200 32 D C 1.922 178.333 176.300 0.184 0.000 0.978 32 D CA 1.221 55.359 54.000 0.231 0.000 0.833 32 D CB -0.340 40.540 40.800 0.134 0.000 0.961 32 D HN 0.408 nan 8.370 nan 0.000 0.470 33 D N -0.113 120.345 120.400 0.098 0.000 2.144 33 D HA -0.063 4.577 4.640 0.001 0.000 0.200 33 D C 2.168 178.491 176.300 0.039 0.000 0.978 33 D CA 0.521 54.559 54.000 0.064 0.000 0.833 33 D CB -0.178 40.640 40.800 0.029 0.000 0.961 33 D HN 0.241 nan 8.370 nan 0.000 0.470 34 M N -0.559 119.032 119.600 -0.015 0.000 2.117 34 M HA -0.147 4.334 4.480 0.001 0.000 0.262 34 M C 1.931 178.148 176.300 -0.137 0.000 1.065 34 M CA 1.108 56.340 55.300 -0.113 0.000 1.114 34 M CB -0.261 32.216 32.600 -0.205 0.000 1.361 34 M HN -0.046 nan 8.290 nan 0.000 0.408 35 F N 0.641 120.566 119.950 -0.043 0.000 2.075 35 F HA -0.229 4.299 4.527 0.001 0.000 0.297 35 F C 2.526 178.324 175.800 -0.005 0.000 1.113 35 F CA 1.979 59.927 58.000 -0.087 0.000 1.218 35 F CB -0.703 38.315 39.000 0.031 0.000 0.984 35 F HN 0.219 nan 8.300 nan 0.000 0.472 36 E N -0.336 120.035 120.200 0.285 0.000 2.097 36 E HA -0.227 4.123 4.350 0.001 0.000 0.196 36 E C 2.011 178.704 176.600 0.154 0.000 1.000 36 E CA 2.120 58.661 56.400 0.234 0.000 0.804 36 E CB -0.140 29.652 29.700 0.153 0.000 0.740 36 E HN 0.327 nan 8.360 nan 0.000 0.454 37 T N 1.056 115.653 114.554 0.072 0.000 2.674 37 T HA -0.219 4.132 4.350 0.001 0.000 0.265 37 T C 1.819 176.527 174.700 0.013 0.000 1.039 37 T CA 1.510 63.628 62.100 0.031 0.000 1.150 37 T CB -0.306 68.558 68.868 -0.007 0.000 0.864 37 T HN 0.259 nan 8.240 nan 0.000 0.427 38 M N -0.147 119.416 119.600 -0.062 0.000 2.082 38 M HA -0.198 4.283 4.480 0.001 0.000 0.258 38 M C 1.989 178.251 176.300 -0.064 0.000 1.069 38 M CA 1.941 57.163 55.300 -0.130 0.000 1.102 38 M CB -0.275 32.140 32.600 -0.308 0.000 1.336 38 M HN 0.274 nan 8.290 nan 0.000 0.404 39 Y N -0.182 120.167 120.300 0.082 0.000 2.200 39 Y HA -0.060 4.490 4.550 0.001 0.000 0.290 39 Y C 2.636 178.563 175.900 0.045 0.000 1.137 39 Y CA 1.300 59.441 58.100 0.068 0.000 1.163 39 Y CB -1.264 37.243 38.460 0.078 0.000 0.988 39 Y HN 0.352 nan 8.280 nan 0.000 0.518 40 A N 0.097 123.035 122.820 0.197 0.000 1.940 40 A HA -0.155 4.166 4.320 0.001 0.000 0.219 40 A C 1.854 179.491 177.584 0.088 0.000 1.176 40 A CA 1.796 53.904 52.037 0.118 0.000 0.631 40 A CB -0.381 18.673 19.000 0.090 0.000 0.814 40 A HN 0.337 nan 8.150 nan 0.000 0.446 41 E N -0.219 120.025 120.200 0.073 0.000 2.476 41 E HA 0.072 4.423 4.350 0.001 0.000 0.191 41 E C -0.504 176.127 176.600 0.052 0.000 1.064 41 E CA 0.298 56.732 56.400 0.056 0.000 0.866 41 E CB -0.259 29.469 29.700 0.045 0.000 0.952 41 E HN 0.727 nan 8.360 nan 0.000 0.492 42 E N -0.136 120.106 120.200 0.070 0.000 2.320 42 E HA -0.166 4.185 4.350 0.001 0.000 0.234 42 E C 0.367 176.989 176.600 0.036 0.000 1.183 42 E CA 0.435 56.877 56.400 0.070 0.000 0.713 42 E CB -1.613 28.121 29.700 0.057 0.000 1.226 42 E HN 0.300 nan 8.360 nan 0.000 0.382 43 G N 0.337 109.144 108.800 0.010 0.000 2.521 43 G HA2 0.605 4.566 3.960 0.001 0.000 0.323 43 G HA3 0.605 4.566 3.960 0.001 0.000 0.323 43 G C 0.807 175.681 174.900 -0.043 0.000 1.211 43 G CA -0.353 44.731 45.100 -0.027 0.000 0.979 43 G HN 0.301 nan 8.290 nan 0.000 0.490 44 I N -2.577 117.956 120.570 -0.062 0.000 4.082 44 I HA 0.555 4.726 4.170 0.001 0.000 0.337 44 I C 0.571 176.642 176.117 -0.078 0.000 1.352 44 I CA -0.218 61.050 61.300 -0.054 0.000 1.097 44 I CB 0.462 38.439 38.000 -0.039 0.000 1.048 44 I HN 0.563 nan 8.210 nan 0.000 0.393 45 G N 1.247 109.986 108.800 -0.103 0.000 2.576 45 G HA2 0.639 4.600 3.960 0.001 0.000 0.290 45 G HA3 0.639 4.600 3.960 0.001 0.000 0.290 45 G C -2.313 172.527 174.900 -0.099 0.000 1.442 45 G CA -0.567 44.471 45.100 -0.102 0.000 0.792 45 G HN 0.054 nan 8.290 nan 0.000 0.491 46 L N -0.271 120.885 121.223 -0.111 0.000 2.591 46 L HA 0.822 5.162 4.340 0.001 0.000 0.257 46 L C -0.474 176.338 176.870 -0.097 0.000 0.935 46 L CA -0.296 54.480 54.840 -0.108 0.000 0.873 46 L CB 2.003 43.960 42.059 -0.169 0.000 1.397 46 L HN 1.378 nan 8.230 nan 0.000 0.414 47 A N 2.482 125.252 122.820 -0.083 0.000 2.337 47 A HA 0.794 5.114 4.320 0.001 0.000 0.329 47 A C 0.818 178.333 177.584 -0.114 0.000 1.146 47 A CA 0.024 52.027 52.037 -0.057 0.000 0.800 47 A CB 1.491 20.518 19.000 0.045 0.000 1.220 47 A HN 1.244 nan 8.150 nan 0.000 0.472 48 A N 1.394 124.156 122.820 -0.098 0.000 1.978 48 A HA -0.064 4.256 4.320 0.001 0.000 0.220 48 A C 1.987 179.453 177.584 -0.197 0.000 1.170 48 A CA 2.627 54.583 52.037 -0.135 0.000 0.636 48 A CB -1.138 17.793 19.000 -0.115 0.000 0.810 48 A HN 0.842 nan 8.150 nan 0.000 0.448 49 T N 0.237 114.701 114.554 -0.150 0.000 2.737 49 T HA -0.233 4.117 4.350 0.001 0.000 0.269 49 T C 1.881 176.496 174.700 -0.142 0.000 1.040 49 T CA 1.870 63.882 62.100 -0.147 0.000 1.142 49 T CB -0.312 68.597 68.868 0.068 0.000 0.861 49 T HN 0.680 nan 8.240 nan 0.000 0.456 50 Q N 0.439 120.134 119.800 -0.175 0.000 2.364 50 Q HA -0.016 4.325 4.340 0.001 0.000 0.207 50 Q C 2.032 177.965 176.000 -0.112 0.000 0.970 50 Q CA 0.915 56.615 55.803 -0.171 0.000 0.888 50 Q CB -0.064 28.518 28.738 -0.260 0.000 0.951 50 Q HN 0.598 nan 8.270 nan 0.000 0.469 51 V N -3.560 116.271 119.914 -0.139 0.000 3.214 51 V HA 0.222 4.343 4.120 0.001 0.000 0.330 51 V C -0.172 175.843 176.094 -0.131 0.000 1.403 51 V CA 0.148 62.382 62.300 -0.109 0.000 1.143 51 V CB 0.289 32.053 31.823 -0.098 0.000 1.098 51 V HN 0.157 nan 8.190 nan 0.000 0.463 52 D N 0.476 120.761 120.400 -0.191 0.000 2.907 52 D HA -0.197 4.444 4.640 0.001 0.000 0.226 52 D C -0.263 175.773 176.300 -0.441 0.000 1.141 52 D CA 0.964 54.819 54.000 -0.242 0.000 0.779 52 D CB -1.455 39.330 40.800 -0.026 0.000 1.095 52 D HN 0.693 nan 8.370 nan 0.000 0.430 53 I N 1.670 121.909 120.570 -0.552 0.000 2.428 53 I HA 0.124 4.295 4.170 0.001 0.000 0.279 53 I C 0.336 176.179 176.117 -0.458 0.000 1.040 53 I CA -0.706 60.373 61.300 -0.368 0.000 1.171 53 I CB 1.063 38.953 38.000 -0.183 0.000 1.312 53 I HN 0.021 nan 8.210 nan 0.000 0.470 54 H N 6.539 125.604 119.070 -0.008 0.000 2.799 54 H HA 0.338 4.894 4.556 0.001 0.000 0.225 54 H C -0.387 174.940 175.328 -0.002 0.000 1.904 54 H CA 0.114 56.160 56.048 -0.005 0.000 1.344 54 H CB 0.080 29.840 29.762 -0.004 0.000 1.744 54 H HN 0.571 nan 8.280 nan 0.000 0.542 55 Q N 0.757 120.566 119.800 0.015 0.000 2.423 55 Q HA 0.376 4.717 4.340 0.001 0.000 0.278 55 Q C -0.033 175.973 176.000 0.010 0.000 1.097 55 Q CA -0.998 54.816 55.803 0.018 0.000 0.809 55 Q CB 2.620 31.360 28.738 0.003 0.000 1.391 55 Q HN 0.393 nan 8.270 nan 0.000 0.428 56 R N 1.676 122.186 120.500 0.018 0.000 2.893 56 R HA 0.315 4.656 4.340 0.001 0.000 0.243 56 R C -0.564 175.741 176.300 0.009 0.000 1.481 56 R CA 0.281 56.392 56.100 0.017 0.000 1.250 56 R CB -0.484 29.826 30.300 0.018 0.000 1.213 56 R HN 0.371 nan 8.270 nan 0.000 0.609 57 I N 3.249 123.817 120.570 -0.004 0.000 2.466 57 I HA 0.411 4.582 4.170 0.001 0.000 0.289 57 I C -0.342 175.754 176.117 -0.035 0.000 1.026 57 I CA -0.679 60.612 61.300 -0.015 0.000 1.078 57 I CB 1.943 39.925 38.000 -0.032 0.000 1.249 57 I HN 0.275 nan 8.210 nan 0.000 0.429 58 I N 6.663 127.213 120.570 -0.034 0.000 2.582 58 I HA 0.474 4.645 4.170 0.001 0.000 0.292 58 I C -0.649 175.393 176.117 -0.125 0.000 1.066 58 I CA -0.992 60.275 61.300 -0.056 0.000 1.053 58 I CB 2.412 40.414 38.000 0.003 0.000 1.241 58 I HN 0.269 nan 8.210 nan 0.000 0.421 59 V N 4.598 124.354 119.914 -0.263 0.000 2.628 59 V HA 0.739 4.859 4.120 0.001 0.000 0.306 59 V C -0.650 175.254 176.094 -0.317 0.000 1.045 59 V CA -0.508 61.481 62.300 -0.517 0.000 0.905 59 V CB 2.088 33.107 31.823 -1.340 0.000 0.997 59 V HN 0.608 nan 8.190 nan 0.000 0.436 60 I N 2.474 122.972 120.570 -0.119 0.000 2.752 60 I HA 0.597 4.767 4.170 0.001 0.000 0.295 60 I C -1.791 174.412 176.117 0.144 0.000 1.219 60 I CA -0.193 61.108 61.300 0.001 0.000 1.030 60 I CB 2.546 40.571 38.000 0.041 0.000 1.259 60 I HN 0.803 nan 8.210 nan 0.000 0.423 61 D N 4.403 124.857 120.400 0.089 0.000 2.375 61 D HA 0.248 4.888 4.640 0.001 0.000 0.241 61 D C -0.119 176.232 176.300 0.085 0.000 1.361 61 D CA -0.272 53.811 54.000 0.138 0.000 0.995 61 D CB 1.924 42.866 40.800 0.237 0.000 1.312 61 D HN 0.283 nan 8.370 nan 0.000 0.576 62 V N 1.655 121.609 119.914 0.067 0.000 3.444 62 V HA 0.311 4.432 4.120 0.001 0.000 0.308 62 V C 0.727 176.847 176.094 0.045 0.000 1.371 62 V CA 0.056 62.381 62.300 0.042 0.000 1.141 62 V CB -0.660 31.177 31.823 0.024 0.000 1.037 62 V HN 0.435 nan 8.190 nan 0.000 0.433 63 S N -0.375 115.363 115.700 0.063 0.000 2.592 63 S HA 0.315 4.786 4.470 0.001 0.000 0.271 63 S C 0.802 175.429 174.600 0.045 0.000 1.326 63 S CA 0.030 58.259 58.200 0.048 0.000 1.024 63 S CB 1.458 64.686 63.200 0.048 0.000 0.921 63 S HN 0.526 nan 8.310 nan 0.000 0.527 64 E N 1.406 121.622 120.200 0.027 0.000 2.077 64 E HA -0.136 4.214 4.350 0.001 0.000 0.193 64 E C 1.070 177.682 176.600 0.020 0.000 0.989 64 E CA 1.107 57.519 56.400 0.020 0.000 0.800 64 E CB -0.152 29.554 29.700 0.010 0.000 0.746 64 E HN 0.623 nan 8.360 nan 0.000 0.452 65 N N 0.471 119.180 118.700 0.014 0.000 2.398 65 N HA 0.041 4.781 4.740 0.001 0.000 0.188 65 N C -0.458 175.051 175.510 -0.002 0.000 1.122 65 N CA 0.178 53.228 53.050 -0.000 0.000 0.866 65 N CB 0.314 38.793 38.487 -0.014 0.000 0.970 65 N HN 0.085 nan 8.380 nan 0.000 0.462 66 R N 0.892 121.417 120.500 0.043 0.000 3.422 66 R HA -0.143 4.198 4.340 0.001 0.000 0.267 66 R C -0.974 175.325 176.300 -0.003 0.000 1.074 66 R CA 1.032 57.190 56.100 0.097 0.000 0.718 66 R CB -2.041 28.313 30.300 0.091 0.000 1.157 66 R HN 0.365 nan 8.270 nan 0.000 0.440 67 D N -0.693 119.711 120.400 0.006 0.000 2.740 67 D HA 0.095 4.736 4.640 0.001 0.000 0.301 67 D C -0.410 175.884 176.300 -0.009 0.000 1.408 67 D CA -0.344 53.630 54.000 -0.043 0.000 0.808 67 D CB 0.344 41.102 40.800 -0.069 0.000 1.128 67 D HN 0.343 nan 8.370 nan 0.000 0.465 68 E N 0.950 121.180 120.200 0.050 0.000 2.402 68 E HA 0.317 4.667 4.350 0.001 0.000 0.244 68 E C -0.497 176.145 176.600 0.070 0.000 0.945 68 E CA -0.582 55.839 56.400 0.034 0.000 0.774 68 E CB 1.753 31.475 29.700 0.035 0.000 1.296 68 E HN 0.034 nan 8.360 nan 0.000 0.414 69 R N 1.923 122.418 120.500 -0.008 0.000 2.340 69 R HA 0.395 4.736 4.340 0.001 0.000 0.300 69 R C -0.563 175.807 176.300 0.118 0.000 1.069 69 R CA -0.607 55.484 56.100 -0.016 0.000 0.984 69 R CB 0.770 30.777 30.300 -0.487 0.000 1.003 69 R HN 0.246 nan 8.270 nan 0.000 0.459 70 L N 3.426 124.827 121.223 0.297 0.000 2.381 70 L HA 0.412 4.753 4.340 0.001 0.000 0.274 70 L C -1.309 175.722 176.870 0.269 0.000 0.988 70 L CA -0.622 54.334 54.840 0.194 0.000 0.824 70 L CB 2.194 44.334 42.059 0.134 0.000 1.263 70 L HN 0.292 nan 8.230 nan 0.000 0.410 71 V N 6.219 126.262 119.914 0.216 0.000 2.409 71 V HA 0.496 4.617 4.120 0.001 0.000 0.291 71 V C -0.757 175.494 176.094 0.261 0.000 1.020 71 V CA -0.480 61.943 62.300 0.205 0.000 0.848 71 V CB 1.578 33.529 31.823 0.213 0.000 0.990 71 V HN 0.504 nan 8.190 nan 0.000 0.430 72 L N 6.599 127.932 121.223 0.183 0.000 2.295 72 L HA 0.567 4.908 4.340 0.001 0.000 0.281 72 L C -0.311 176.611 176.870 0.088 0.000 1.018 72 L CA 0.100 55.042 54.840 0.170 0.000 0.841 72 L CB 1.168 43.293 42.059 0.111 0.000 1.218 72 L HN 0.472 nan 8.230 nan 0.000 0.424 73 I N 4.184 124.808 120.570 0.090 0.000 2.354 73 I HA 0.324 4.494 4.170 0.001 0.000 0.292 73 I C -0.148 175.978 176.117 0.015 0.000 0.989 73 I CA -0.670 60.660 61.300 0.051 0.000 1.188 73 I CB 1.036 39.075 38.000 0.066 0.000 1.342 73 I HN 0.571 nan 8.210 nan 0.000 0.457 74 N N 4.456 123.159 118.700 0.006 0.000 2.696 74 N HA -0.118 4.622 4.740 0.001 0.000 0.256 74 N C -2.439 173.048 175.510 -0.037 0.000 1.031 74 N CA 0.211 53.255 53.050 -0.010 0.000 0.730 74 N CB -1.259 37.223 38.487 -0.009 0.000 0.894 74 N HN 0.370 nan 8.380 nan 0.000 0.544 75 P HA 0.157 nan 4.420 nan 0.000 0.271 75 P C -0.319 176.952 177.300 -0.048 0.000 1.216 75 P CA 0.560 63.624 63.100 -0.059 0.000 0.776 75 P CB 0.916 32.599 31.700 -0.028 0.000 0.881 76 E N 1.268 121.428 120.200 -0.067 0.000 2.263 76 E HA 0.315 4.666 4.350 0.001 0.000 0.268 76 E C -0.957 175.617 176.600 -0.044 0.000 0.884 76 E CA -1.095 55.278 56.400 -0.046 0.000 0.766 76 E CB 1.777 31.448 29.700 -0.048 0.000 1.196 76 E HN 0.251 nan 8.360 nan 0.000 0.416 77 L N 4.513 125.721 121.223 -0.025 0.000 2.361 77 L HA 0.151 4.491 4.340 0.001 0.000 0.278 77 L C -0.009 176.850 176.870 -0.018 0.000 1.113 77 L CA 0.612 55.441 54.840 -0.018 0.000 0.849 77 L CB 0.200 42.255 42.059 -0.006 0.000 1.155 77 L HN 0.751 nan 8.230 nan 0.000 0.452 78 L N 3.286 124.497 121.223 -0.021 0.000 2.286 78 L HA 0.313 4.654 4.340 0.001 0.000 0.203 78 L C 0.344 177.208 176.870 -0.010 0.000 1.068 78 L CA 0.295 55.124 54.840 -0.017 0.000 0.811 78 L CB 0.055 42.101 42.059 -0.021 0.000 0.989 78 L HN 0.633 nan 8.230 nan 0.000 0.467 79 E N -0.249 119.947 120.200 -0.007 0.000 2.392 79 E HA 0.429 4.780 4.350 0.001 0.000 0.279 79 E C -1.374 175.226 176.600 -0.001 0.000 0.964 79 E CA -0.757 55.641 56.400 -0.003 0.000 0.777 79 E CB 2.582 32.282 29.700 -0.001 0.000 1.249 79 E HN 0.006 nan 8.360 nan 0.000 0.449 80 K N -0.683 119.717 120.400 0.001 0.000 2.555 80 K HA 0.802 5.123 4.320 0.001 0.000 0.279 80 K C -1.311 175.289 176.600 0.001 0.000 0.986 80 K CA -0.900 55.388 56.287 0.001 0.000 0.880 80 K CB 2.146 34.647 32.500 0.001 0.000 1.474 80 K HN 0.544 nan 8.250 nan 0.000 0.433 81 S N -0.657 115.043 115.700 -0.000 0.000 2.547 81 S HA 0.753 5.224 4.470 0.001 0.000 0.270 81 S C 0.079 174.677 174.600 -0.003 0.000 1.150 81 S CA -0.184 58.016 58.200 -0.001 0.000 0.850 81 S CB 1.098 64.298 63.200 -0.000 0.000 1.118 81 S HN 1.745 nan 8.310 nan 0.000 0.461 82 G N 1.375 110.172 108.800 -0.004 0.000 2.796 82 G HA2 0.169 4.130 3.960 0.001 0.000 0.226 82 G HA3 0.169 4.130 3.960 0.001 0.000 0.226 82 G C -1.156 173.738 174.900 -0.010 0.000 1.381 82 G CA 0.185 45.281 45.100 -0.006 0.000 0.867 82 G HN 1.188 nan 8.290 nan 0.000 0.552 83 E N -1.329 118.863 120.200 -0.013 0.000 2.393 83 E HA 0.854 5.205 4.350 0.001 0.000 0.273 83 E C 0.105 176.690 176.600 -0.024 0.000 0.918 83 E CA -0.147 56.241 56.400 -0.020 0.000 0.773 83 E CB 2.311 32.000 29.700 -0.019 0.000 1.275 83 E HN 0.877 nan 8.360 nan 0.000 0.451 84 T N -0.680 113.853 114.554 -0.035 0.000 2.677 84 T HA 0.777 5.127 4.350 0.001 0.000 0.305 84 T C -1.665 173.004 174.700 -0.052 0.000 1.569 84 T CA -0.243 61.836 62.100 -0.036 0.000 0.984 84 T CB 1.444 70.292 68.868 -0.032 0.000 1.629 84 T HN 0.847 nan 8.240 nan 0.000 0.494 85 G N 1.315 110.084 108.800 -0.052 0.000 2.657 85 G HA2 0.569 4.529 3.960 0.001 0.000 0.303 85 G HA3 0.569 4.529 3.960 0.001 0.000 0.303 85 G C -1.345 173.517 174.900 -0.063 0.000 1.457 85 G CA -0.279 44.780 45.100 -0.068 0.000 0.982 85 G HN 1.045 nan 8.290 nan 0.000 0.583 86 I N -2.104 118.420 120.570 -0.077 0.000 3.108 86 I HA 0.715 4.885 4.170 0.001 0.000 0.312 86 I C -0.391 175.661 176.117 -0.107 0.000 1.095 86 I CA -1.405 59.849 61.300 -0.077 0.000 1.000 86 I CB 2.412 40.368 38.000 -0.073 0.000 1.229 86 I HN 0.376 nan 8.210 nan 0.000 0.454 87 E N 2.461 122.598 120.200 -0.105 0.000 2.104 87 E HA 0.166 4.517 4.350 0.001 0.000 0.278 87 E C -0.922 175.551 176.600 -0.211 0.000 1.127 87 E CA -0.065 56.248 56.400 -0.145 0.000 0.897 87 E CB 0.497 30.137 29.700 -0.101 0.000 1.043 87 E HN 0.450 nan 8.360 nan 0.000 0.410 88 E N 1.527 121.524 120.200 -0.338 0.000 2.277 88 E HA 0.418 4.769 4.350 0.001 0.000 0.274 88 E C 0.126 176.341 176.600 -0.641 0.000 1.022 88 E CA -0.570 55.583 56.400 -0.411 0.000 0.853 88 E CB 1.574 31.047 29.700 -0.377 0.000 1.086 88 E HN 0.490 nan 8.360 nan 0.000 0.397 89 G N 0.315 108.912 108.800 -0.337 0.000 2.735 89 G HA2 0.546 4.507 3.960 0.001 0.000 0.301 89 G HA3 0.546 4.507 3.960 0.001 0.000 0.301 89 G C -1.432 173.550 174.900 0.137 0.000 1.279 89 G CA -0.396 44.621 45.100 -0.139 0.000 1.019 89 G HN 0.606 nan 8.290 nan 0.000 0.497 90 C N 0.035 119.541 119.300 0.343 0.000 2.985 90 C HA 0.467 4.928 4.460 0.001 0.000 0.332 90 C C 1.328 176.446 174.990 0.213 0.000 1.164 90 C CA -0.648 58.620 59.018 0.417 0.000 1.347 90 C CB 0.380 28.502 27.740 0.636 0.000 1.764 90 C HN 0.710 nan 8.230 nan 0.000 0.489 91 L N 2.953 124.270 121.223 0.155 0.000 2.376 91 L HA 0.013 4.354 4.340 0.001 0.000 0.219 91 L C 2.123 178.998 176.870 0.008 0.000 1.133 91 L CA 1.091 55.968 54.840 0.061 0.000 0.816 91 L CB -0.162 41.928 42.059 0.052 0.000 0.933 91 L HN 0.776 nan 8.230 nan 0.000 0.449 92 S N -0.302 115.433 115.700 0.058 0.000 2.558 92 S HA 0.238 4.708 4.470 0.001 0.000 0.217 92 S C 0.981 175.527 174.600 -0.090 0.000 0.975 92 S CA 0.363 58.577 58.200 0.023 0.000 0.912 92 S CB 0.153 63.406 63.200 0.088 0.000 0.776 92 S HN 0.277 nan 8.310 nan 0.000 0.526 93 I N 2.675 123.212 120.570 -0.055 0.000 2.956 93 I HA 0.222 4.392 4.170 0.001 0.000 0.311 93 I C -2.737 173.362 176.117 -0.031 0.000 1.436 93 I CA -2.108 59.159 61.300 -0.055 0.000 0.872 93 I CB 1.142 39.136 38.000 -0.010 0.000 2.099 93 I HN -0.128 nan 8.210 nan 0.000 0.624 94 P HA -0.043 nan 4.420 nan 0.000 0.262 94 P C 0.244 177.536 177.300 -0.013 0.000 1.182 94 P CA 0.940 63.978 63.100 -0.102 0.000 0.761 94 P CB 0.716 32.303 31.700 -0.187 0.000 0.795 95 E N -1.416 118.796 120.200 0.020 0.000 3.799 95 E HA -0.198 4.152 4.350 0.001 0.000 0.320 95 E C -0.121 176.513 176.600 0.056 0.000 0.760 95 E CA 0.923 57.343 56.400 0.033 0.000 1.153 95 E CB -0.796 28.919 29.700 0.025 0.000 1.589 95 E HN 0.605 nan 8.360 nan 0.000 0.448 96 Q N 0.312 120.174 119.800 0.103 0.000 2.309 96 Q HA 0.644 4.985 4.340 0.001 0.000 0.264 96 Q C -0.198 175.916 176.000 0.190 0.000 1.008 96 Q CA -0.169 55.726 55.803 0.154 0.000 0.853 96 Q CB 1.901 30.761 28.738 0.202 0.000 1.314 96 Q HN 0.137 nan 8.270 nan 0.000 0.448 97 R N 0.123 120.682 120.500 0.097 0.000 2.698 97 R HA 0.921 5.262 4.340 0.001 0.000 0.275 97 R C -1.274 174.981 176.300 -0.075 0.000 1.001 97 R CA -0.749 55.294 56.100 -0.096 0.000 0.896 97 R CB 2.271 32.500 30.300 -0.118 0.000 1.218 97 R HN 0.722 nan 8.270 nan 0.000 0.462 98 A N 1.733 124.385 122.820 -0.281 0.000 2.612 98 A HA 0.472 4.793 4.320 0.001 0.000 0.293 98 A C -1.714 175.779 177.584 -0.152 0.000 1.075 98 A CA -0.756 51.233 52.037 -0.080 0.000 0.680 98 A CB 1.440 20.533 19.000 0.156 0.000 1.279 98 A HN 0.682 nan 8.150 nan 0.000 0.411 99 L N 2.047 123.233 121.223 -0.063 0.000 2.367 99 L HA 0.648 4.989 4.340 0.001 0.000 0.275 99 L C -0.246 176.597 176.870 -0.044 0.000 1.129 99 L CA -0.329 54.468 54.840 -0.071 0.000 0.839 99 L CB 0.966 42.999 42.059 -0.043 0.000 1.133 99 L HN 0.943 nan 8.230 nan 0.000 0.453 100 V N 2.531 122.388 119.914 -0.094 0.000 2.962 100 V HA 0.717 4.837 4.120 0.001 0.000 0.313 100 V C -2.645 173.319 176.094 -0.215 0.000 1.099 100 V CA -2.261 59.953 62.300 -0.143 0.000 0.971 100 V CB 1.392 33.084 31.823 -0.219 0.000 1.028 100 V HN 0.674 nan 8.190 nan 0.000 0.430 101 P HA 0.500 nan 4.420 nan 0.000 0.271 101 P C -0.877 176.279 177.300 -0.240 0.000 1.216 101 P CA -0.083 62.906 63.100 -0.185 0.000 0.776 101 P CB 0.432 32.064 31.700 -0.114 0.000 0.881 102 R N 1.109 121.524 120.500 -0.142 0.000 2.774 102 R HA 0.681 5.022 4.340 0.001 0.000 0.272 102 R C -0.681 175.584 176.300 -0.059 0.000 1.000 102 R CA -1.134 54.900 56.100 -0.111 0.000 0.906 102 R CB 1.795 32.040 30.300 -0.093 0.000 1.227 102 R HN 0.501 nan 8.270 nan 0.000 0.468 103 A N 0.771 123.568 122.820 -0.039 0.000 2.445 103 A HA 0.049 4.370 4.320 0.001 0.000 0.242 103 A C 1.194 178.766 177.584 -0.020 0.000 1.075 103 A CA 0.110 52.134 52.037 -0.021 0.000 0.777 103 A CB 0.281 19.275 19.000 -0.010 0.000 1.013 103 A HN 0.868 nan 8.150 nan 0.000 0.493 104 E N 0.949 121.140 120.200 -0.015 0.000 2.046 104 E HA -0.068 4.282 4.350 0.001 0.000 0.190 104 E C -0.045 176.551 176.600 -0.007 0.000 0.982 104 E CA 0.960 57.353 56.400 -0.013 0.000 0.800 104 E CB 0.024 29.718 29.700 -0.011 0.000 0.756 104 E HN 0.670 nan 8.360 nan 0.000 0.449 105 K N 0.527 120.926 120.400 -0.003 0.000 2.316 105 K HA 0.399 4.719 4.320 0.001 0.000 0.251 105 K C -0.922 175.680 176.600 0.004 0.000 0.934 105 K CA -0.724 55.564 56.287 0.002 0.000 0.802 105 K CB 2.817 35.319 32.500 0.003 0.000 1.171 105 K HN -0.032 nan 8.250 nan 0.000 0.426 106 V N -1.292 118.627 119.914 0.008 0.000 2.925 106 V HA 0.586 4.707 4.120 0.001 0.000 0.311 106 V C -1.214 174.887 176.094 0.011 0.000 1.104 106 V CA -0.988 61.316 62.300 0.008 0.000 0.954 106 V CB 1.863 33.691 31.823 0.009 0.000 1.022 106 V HN 0.800 nan 8.190 nan 0.000 0.427 107 K N 4.491 124.893 120.400 0.004 0.000 2.394 107 K HA 0.801 5.122 4.320 0.001 0.000 0.260 107 K C -0.851 175.741 176.600 -0.014 0.000 0.967 107 K CA -0.703 55.585 56.287 0.002 0.000 0.855 107 K CB 1.529 34.030 32.500 0.001 0.000 1.101 107 K HN 0.974 nan 8.250 nan 0.000 0.433 108 I N -0.409 120.145 120.570 -0.026 0.000 3.002 108 I HA 0.626 4.796 4.170 0.001 0.000 0.310 108 I C -1.043 174.993 176.117 -0.135 0.000 1.087 108 I CA -1.290 59.970 61.300 -0.066 0.000 1.017 108 I CB 2.120 40.083 38.000 -0.061 0.000 1.226 108 I HN 0.538 nan 8.210 nan 0.000 0.443 109 R N 2.752 123.147 120.500 -0.175 0.000 2.562 109 R HA 0.899 5.240 4.340 0.001 0.000 0.298 109 R C -1.267 174.819 176.300 -0.357 0.000 0.961 109 R CA -0.372 55.566 56.100 -0.270 0.000 0.881 109 R CB 1.937 32.143 30.300 -0.157 0.000 1.159 109 R HN 1.054 nan 8.270 nan 0.000 0.450 110 A N 3.940 126.380 122.820 -0.632 0.000 2.529 110 A HA 0.562 4.882 4.320 0.001 0.000 0.296 110 A C -1.787 175.567 177.584 -0.384 0.000 1.205 110 A CA -0.824 50.929 52.037 -0.474 0.000 0.671 110 A CB 1.221 19.949 19.000 -0.454 0.000 1.301 110 A HN 0.573 nan 8.150 nan 0.000 0.450 111 L N 1.479 122.670 121.223 -0.052 0.000 2.329 111 L HA 0.457 4.797 4.340 0.001 0.000 0.279 111 L C -0.321 176.758 176.870 0.348 0.000 1.014 111 L CA -0.967 53.959 54.840 0.143 0.000 0.814 111 L CB 1.654 43.765 42.059 0.086 0.000 1.257 111 L HN 0.970 nan 8.230 nan 0.000 0.424 112 D N 1.402 122.041 120.400 0.398 0.000 2.478 112 D HA 0.080 4.720 4.640 0.001 0.000 0.274 112 D C 0.959 177.350 176.300 0.150 0.000 1.234 112 D CA -0.555 53.606 54.000 0.268 0.000 1.069 112 D CB 0.585 41.416 40.800 0.052 0.000 1.113 112 D HN 0.393 nan 8.370 nan 0.000 0.571 113 R N -0.897 119.665 120.500 0.103 0.000 2.193 113 R HA -0.101 4.240 4.340 0.001 0.000 0.229 113 R C 0.359 176.701 176.300 0.069 0.000 1.110 113 R CA 1.192 57.348 56.100 0.094 0.000 0.988 113 R CB -0.065 30.291 30.300 0.094 0.000 0.871 113 R HN 0.413 nan 8.270 nan 0.000 0.458 114 D N -1.315 119.120 120.400 0.058 0.000 2.350 114 D HA 0.088 4.729 4.640 0.001 0.000 0.213 114 D C 0.930 177.264 176.300 0.056 0.000 1.031 114 D CA 1.019 55.047 54.000 0.048 0.000 0.861 114 D CB 0.861 41.681 40.800 0.033 0.000 0.926 114 D HN 0.481 nan 8.370 nan 0.000 0.520 115 G N 1.037 109.882 108.800 0.076 0.000 2.141 115 G HA2 -0.223 3.738 3.960 0.001 0.000 0.231 115 G HA3 -0.223 3.738 3.960 0.001 0.000 0.231 115 G C 0.206 175.155 174.900 0.083 0.000 0.984 115 G CA -0.280 44.864 45.100 0.074 0.000 0.660 115 G HN 0.052 nan 8.290 nan 0.000 0.525 116 K N 1.127 121.590 120.400 0.105 0.000 2.172 116 K HA 0.534 4.855 4.320 0.001 0.000 0.276 116 K C -2.348 174.366 176.600 0.189 0.000 1.013 116 K CA -2.401 53.955 56.287 0.115 0.000 0.913 116 K CB 1.456 34.012 32.500 0.093 0.000 1.055 116 K HN 0.136 nan 8.250 nan 0.000 0.461 117 P HA 0.286 nan 4.420 nan 0.000 0.275 117 P C -0.772 176.665 177.300 0.228 0.000 1.228 117 P CA -0.295 62.877 63.100 0.119 0.000 0.786 117 P CB 0.320 32.044 31.700 0.041 0.000 0.927 118 F N -1.779 118.181 119.950 0.017 0.000 2.668 118 F HA 0.625 5.153 4.527 0.001 0.000 0.309 118 F C -1.020 174.790 175.800 0.016 0.000 1.117 118 F CA -1.218 56.793 58.000 0.017 0.000 0.951 118 F CB 1.315 40.327 39.000 0.020 0.000 1.323 118 F HN 0.155 nan 8.300 nan 0.000 0.451 119 E N 1.651 121.914 120.200 0.104 0.000 2.207 119 E HA 0.670 5.021 4.350 0.001 0.000 0.270 119 E C -1.890 174.807 176.600 0.161 0.000 0.927 119 E CA -1.184 55.217 56.400 0.002 0.000 0.799 119 E CB 2.990 32.699 29.700 0.015 0.000 1.172 119 E HN 0.673 nan 8.360 nan 0.000 0.404 120 L N 1.592 122.869 121.223 0.091 0.000 2.470 120 L HA 0.330 4.671 4.340 0.001 0.000 0.268 120 L C -1.258 175.658 176.870 0.076 0.000 0.964 120 L CA -0.207 54.723 54.840 0.150 0.000 0.839 120 L CB 1.823 44.033 42.059 0.253 0.000 1.276 120 L HN 0.447 nan 8.230 nan 0.000 0.403 121 E N 3.785 124.025 120.200 0.067 0.000 2.175 121 E HA 0.783 5.134 4.350 0.001 0.000 0.278 121 E C -0.961 175.666 176.600 0.045 0.000 0.969 121 E CA -0.735 55.690 56.400 0.043 0.000 0.796 121 E CB 1.849 31.569 29.700 0.032 0.000 1.104 121 E HN 0.756 nan 8.360 nan 0.000 0.395 122 A N 3.035 125.876 122.820 0.036 0.000 2.515 122 A HA 0.650 4.970 4.320 0.001 0.000 0.296 122 A C -1.332 176.264 177.584 0.021 0.000 1.094 122 A CA -0.764 51.293 52.037 0.033 0.000 0.718 122 A CB 1.520 20.544 19.000 0.040 0.000 1.307 122 A HN 0.702 nan 8.150 nan 0.000 0.408 123 D N -0.816 119.594 120.400 0.016 0.000 2.752 123 D HA 0.690 5.330 4.640 0.001 0.000 0.313 123 D C 0.620 176.923 176.300 0.005 0.000 1.225 123 D CA 0.327 54.332 54.000 0.008 0.000 0.976 123 D CB 0.249 41.053 40.800 0.006 0.000 1.443 123 D HN 1.915 nan 8.370 nan 0.000 0.515 124 G N -0.486 108.313 108.800 -0.002 0.000 2.582 124 G HA2 -0.284 3.677 3.960 0.001 0.000 0.288 124 G HA3 -0.284 3.677 3.960 0.001 0.000 0.288 124 G C 0.716 175.611 174.900 -0.009 0.000 1.247 124 G CA 0.657 45.754 45.100 -0.006 0.000 0.972 124 G HN 1.028 nan 8.290 nan 0.000 0.557 125 L N -0.296 120.921 121.223 -0.010 0.000 2.093 125 L HA 0.153 4.494 4.340 0.001 0.000 0.208 125 L C 2.683 179.548 176.870 -0.008 0.000 1.085 125 L CA 2.855 57.685 54.840 -0.016 0.000 0.755 125 L CB -0.699 41.350 42.059 -0.017 0.000 0.904 125 L HN 0.785 nan 8.230 nan 0.000 0.435 126 L N -0.042 121.184 121.223 0.005 0.000 2.042 126 L HA -0.116 4.224 4.340 0.001 0.000 0.210 126 L C 2.468 179.349 176.870 0.019 0.000 1.076 126 L CA 2.108 56.958 54.840 0.017 0.000 0.749 126 L CB -1.057 41.019 42.059 0.029 0.000 0.893 126 L HN 0.281 nan 8.230 nan 0.000 0.432 127 A N -0.506 122.322 122.820 0.014 0.000 1.930 127 A HA -0.137 4.183 4.320 0.001 0.000 0.217 127 A C 2.264 179.854 177.584 0.010 0.000 1.175 127 A CA 1.888 53.933 52.037 0.014 0.000 0.627 127 A CB -0.774 18.231 19.000 0.007 0.000 0.815 127 A HN 0.515 nan 8.150 nan 0.000 0.443 128 I N -0.992 119.577 120.570 -0.002 0.000 2.163 128 I HA -0.295 3.876 4.170 0.001 0.000 0.240 128 I C 2.710 178.836 176.117 0.016 0.000 1.081 128 I CA 1.314 62.610 61.300 -0.007 0.000 1.353 128 I CB -0.464 37.519 38.000 -0.029 0.000 1.054 128 I HN 0.547 nan 8.210 nan 0.000 0.407 129 C N 1.386 120.685 119.300 -0.001 0.000 2.413 129 C HA -0.184 4.277 4.460 0.001 0.000 0.276 129 C C 2.761 177.784 174.990 0.056 0.000 1.248 129 C CA 0.877 59.895 59.018 -0.001 0.000 1.742 129 C CB -0.957 26.766 27.740 -0.029 0.000 2.017 129 C HN 0.400 nan 8.230 nan 0.000 0.481 130 I N 0.446 121.045 120.570 0.049 0.000 2.163 130 I HA -0.299 3.872 4.170 0.001 0.000 0.243 130 I C 2.781 178.942 176.117 0.073 0.000 1.085 130 I CA 2.076 63.412 61.300 0.060 0.000 1.347 130 I CB -0.610 37.419 38.000 0.048 0.000 1.044 130 I HN 0.492 nan 8.210 nan 0.000 0.408 131 Q N -0.574 119.263 119.800 0.062 0.000 2.096 131 Q HA -0.304 4.037 4.340 0.001 0.000 0.204 131 Q C 2.130 178.179 176.000 0.082 0.000 0.982 131 Q CA 2.151 57.987 55.803 0.054 0.000 0.850 131 Q CB -0.398 28.354 28.738 0.024 0.000 0.901 131 Q HN 0.619 nan 8.270 nan 0.000 0.422 132 H N 0.479 119.544 119.070 -0.009 0.000 2.321 132 H HA -0.124 4.433 4.556 0.001 0.000 0.300 132 H C 1.867 177.185 175.328 -0.017 0.000 1.087 132 H CA 1.574 57.609 56.048 -0.022 0.000 1.319 132 H CB 0.352 30.110 29.762 -0.008 0.000 1.379 132 H HN 0.134 nan 8.280 nan 0.000 0.501 133 E N 0.532 120.901 120.200 0.281 0.000 2.051 133 E HA -0.190 4.161 4.350 0.001 0.000 0.192 133 E C 2.407 179.100 176.600 0.155 0.000 0.991 133 E CA 1.268 57.827 56.400 0.265 0.000 0.799 133 E CB -0.354 29.452 29.700 0.177 0.000 0.748 133 E HN 0.638 nan 8.360 nan 0.000 0.449 134 M N 0.804 120.459 119.600 0.093 0.000 2.149 134 M HA -0.177 4.303 4.480 0.001 0.000 0.261 134 M C 1.697 178.024 176.300 0.045 0.000 1.064 134 M CA 1.249 56.586 55.300 0.062 0.000 1.102 134 M CB -0.209 32.417 32.600 0.043 0.000 1.369 134 M HN -0.079 nan 8.290 nan 0.000 0.408 135 D N -0.506 119.899 120.400 0.007 0.000 2.117 135 D HA -0.171 4.470 4.640 0.001 0.000 0.197 135 D C 1.927 178.205 176.300 -0.036 0.000 0.987 135 D CA 1.177 55.156 54.000 -0.034 0.000 0.829 135 D CB -0.344 40.409 40.800 -0.079 0.000 0.961 135 D HN 0.353 nan 8.370 nan 0.000 0.460 136 H N 0.026 119.093 119.070 -0.004 0.000 2.422 136 H HA -0.053 4.504 4.556 0.001 0.000 0.298 136 H C 2.194 177.536 175.328 0.023 0.000 1.098 136 H CA 0.692 56.742 56.048 0.003 0.000 1.315 136 H CB -0.277 29.500 29.762 0.025 0.000 1.382 136 H HN 0.235 nan 8.280 nan 0.000 0.523 137 L N 0.789 122.100 121.223 0.145 0.000 2.275 137 L HA -0.076 4.265 4.340 0.001 0.000 0.215 137 L C 1.736 178.649 176.870 0.071 0.000 1.119 137 L CA 0.661 55.560 54.840 0.099 0.000 0.790 137 L CB -0.069 42.033 42.059 0.072 0.000 0.919 137 L HN 0.115 nan 8.230 nan 0.000 0.443 138 V N -3.843 116.101 119.914 0.050 0.000 3.121 138 V HA 0.537 4.657 4.120 0.001 0.000 0.344 138 V C 1.117 177.218 176.094 0.012 0.000 1.390 138 V CA 0.098 62.413 62.300 0.024 0.000 1.177 138 V CB -0.310 31.519 31.823 0.010 0.000 1.163 138 V HN 0.402 nan 8.190 nan 0.000 0.484 139 G N 0.592 109.414 108.800 0.037 0.000 2.160 139 G HA2 -0.305 3.655 3.960 0.001 0.000 0.251 139 G HA3 -0.305 3.655 3.960 0.001 0.000 0.251 139 G C 0.067 174.960 174.900 -0.013 0.000 1.008 139 G CA 0.704 45.819 45.100 0.025 0.000 0.724 139 G HN 0.810 nan 8.290 nan 0.000 0.514 140 K N -0.265 120.113 120.400 -0.037 0.000 2.207 140 K HA 0.804 5.125 4.320 0.001 0.000 0.255 140 K C 0.032 176.531 176.600 -0.169 0.000 0.941 140 K CA -0.948 55.276 56.287 -0.104 0.000 0.825 140 K CB 0.855 33.291 32.500 -0.107 0.000 1.119 140 K HN 0.154 nan 8.250 nan 0.000 0.430 141 L N 4.542 125.658 121.223 -0.180 0.000 2.341 141 L HA 0.385 4.725 4.340 0.001 0.000 0.267 141 L C 1.021 177.813 176.870 -0.130 0.000 1.009 141 L CA -0.935 53.769 54.840 -0.227 0.000 0.819 141 L CB 1.277 43.219 42.059 -0.196 0.000 1.323 141 L HN 0.797 nan 8.230 nan 0.000 0.425 142 F N 1.103 120.999 119.950 -0.091 0.000 2.202 142 F HA -0.221 4.306 4.527 0.001 0.000 0.301 142 F C 2.077 177.973 175.800 0.161 0.000 1.082 142 F CA 1.391 59.450 58.000 0.099 0.000 1.313 142 F CB -0.591 38.437 39.000 0.046 0.000 1.024 142 F HN 0.525 nan 8.300 nan 0.000 0.495 143 M N -0.380 118.892 119.600 -0.547 0.000 2.549 143 M HA -0.030 4.451 4.480 0.001 0.000 0.260 143 M C 0.637 176.872 176.300 -0.109 0.000 1.076 143 M CA 1.617 56.728 55.300 -0.316 0.000 1.090 143 M CB -0.836 31.488 32.600 -0.459 0.000 1.418 143 M HN -0.028 nan 8.290 nan 0.000 0.486 144 D N 0.683 120.994 120.400 -0.148 0.000 2.310 144 D HA -0.082 4.558 4.640 0.001 0.000 0.212 144 D C 1.109 177.258 176.300 -0.253 0.000 0.965 144 D CA 1.252 55.111 54.000 -0.235 0.000 0.879 144 D CB -0.353 40.228 40.800 -0.365 0.000 0.921 144 D HN 0.598 nan 8.370 nan 0.000 0.510 145 Y N 0.085 120.383 120.300 -0.004 0.000 2.490 145 Y HA 0.195 4.745 4.550 0.001 0.000 0.281 145 Y C 0.974 176.890 175.900 0.026 0.000 1.174 145 Y CA -0.064 58.047 58.100 0.018 0.000 1.295 145 Y CB 0.128 38.614 38.460 0.043 0.000 1.062 145 Y HN -0.171 nan 8.280 nan 0.000 0.522 146 L N -0.930 120.374 121.223 0.134 0.000 2.331 146 L HA 0.442 4.782 4.340 0.001 0.000 0.268 146 L C 0.645 177.540 176.870 0.043 0.000 1.015 146 L CA -1.318 53.581 54.840 0.098 0.000 0.807 146 L CB 1.212 43.336 42.059 0.107 0.000 1.293 146 L HN -0.070 nan 8.230 nan 0.000 0.451 147 S N -0.218 115.506 115.700 0.039 0.000 2.589 147 S HA 0.164 4.635 4.470 0.001 0.000 0.265 147 S C -1.998 172.607 174.600 0.008 0.000 1.342 147 S CA -0.799 57.413 58.200 0.020 0.000 1.005 147 S CB 0.654 63.867 63.200 0.022 0.000 0.909 147 S HN 0.416 nan 8.310 nan 0.000 0.555 148 P HA -0.074 nan 4.420 nan 0.000 0.215 148 P C 1.710 179.008 177.300 -0.003 0.000 1.153 148 P CA 0.446 63.541 63.100 -0.007 0.000 0.853 148 P CB -0.056 31.639 31.700 -0.008 0.000 0.788 149 L N 0.304 121.529 121.223 0.004 0.000 1.989 149 L HA -0.176 4.165 4.340 0.001 0.000 0.211 149 L C 1.988 178.865 176.870 0.012 0.000 1.071 149 L CA 2.075 56.920 54.840 0.007 0.000 0.749 149 L CB -1.212 40.853 42.059 0.010 0.000 0.890 149 L HN -0.183 nan 8.230 nan 0.000 0.431 150 K N -0.932 119.480 120.400 0.019 0.000 2.063 150 K HA -0.209 4.112 4.320 0.001 0.000 0.208 150 K C 2.101 178.712 176.600 0.019 0.000 1.048 150 K CA 1.861 58.166 56.287 0.030 0.000 0.928 150 K CB -0.238 32.292 32.500 0.050 0.000 0.713 150 K HN 0.536 nan 8.250 nan 0.000 0.442 151 Q N 0.375 120.175 119.800 0.001 0.000 2.124 151 Q HA -0.237 4.103 4.340 0.001 0.000 0.202 151 Q C 2.223 178.209 176.000 -0.023 0.000 0.977 151 Q CA 1.432 57.220 55.803 -0.026 0.000 0.850 151 Q CB -0.031 28.682 28.738 -0.041 0.000 0.901 151 Q HN 0.230 nan 8.270 nan 0.000 0.429 152 Q N 0.968 120.761 119.800 -0.011 0.000 2.083 152 Q HA -0.104 4.237 4.340 0.001 0.000 0.198 152 Q C 1.779 177.777 176.000 -0.002 0.000 0.969 152 Q CA 1.414 57.212 55.803 -0.009 0.000 0.838 152 Q CB 0.096 28.831 28.738 -0.005 0.000 0.900 152 Q HN 0.188 nan 8.270 nan 0.000 0.436 153 R N -0.361 120.142 120.500 0.005 0.000 2.083 153 R HA -0.080 4.260 4.340 0.001 0.000 0.237 153 R C 2.320 178.628 176.300 0.014 0.000 1.137 153 R CA 1.709 57.816 56.100 0.013 0.000 0.951 153 R CB -0.410 29.902 30.300 0.020 0.000 0.851 153 R HN 0.334 nan 8.270 nan 0.000 0.434 154 I N 0.143 120.720 120.570 0.012 0.000 2.226 154 I HA -0.281 3.889 4.170 0.001 0.000 0.245 154 I C 2.789 178.900 176.117 -0.009 0.000 1.100 154 I CA 1.088 62.393 61.300 0.009 0.000 1.374 154 I CB -0.263 37.730 38.000 -0.011 0.000 1.057 154 I HN 0.174 nan 8.210 nan 0.000 0.413 155 R N 0.784 121.272 120.500 -0.020 0.000 2.091 155 R HA -0.229 4.111 4.340 0.001 0.000 0.238 155 R C 2.255 178.553 176.300 -0.002 0.000 1.136 155 R CA 1.814 57.903 56.100 -0.018 0.000 0.959 155 R CB -0.159 30.129 30.300 -0.020 0.000 0.856 155 R HN 0.471 nan 8.270 nan 0.000 0.437 156 Q N -0.168 119.633 119.800 0.002 0.000 2.119 156 Q HA -0.138 4.203 4.340 0.001 0.000 0.201 156 Q C 2.061 178.069 176.000 0.013 0.000 0.972 156 Q CA 1.457 57.264 55.803 0.008 0.000 0.847 156 Q CB 0.087 28.830 28.738 0.008 0.000 0.903 156 Q HN 0.305 nan 8.270 nan 0.000 0.433 157 K N -0.078 120.330 120.400 0.014 0.000 2.057 157 K HA -0.100 4.220 4.320 0.001 0.000 0.206 157 K C 2.064 178.675 176.600 0.018 0.000 1.050 157 K CA 1.113 57.411 56.287 0.018 0.000 0.935 157 K CB -0.000 32.513 32.500 0.023 0.000 0.715 157 K HN 0.002 nan 8.250 nan 0.000 0.439 158 V N 1.842 121.763 119.914 0.012 0.000 2.295 158 V HA -0.238 3.883 4.120 0.001 0.000 0.246 158 V C 1.938 178.054 176.094 0.037 0.000 1.049 158 V CA 1.774 64.080 62.300 0.010 0.000 1.024 158 V CB -0.386 31.429 31.823 -0.013 0.000 0.648 158 V HN 0.332 nan 8.190 nan 0.000 0.447 159 E N -0.005 120.214 120.200 0.032 0.000 2.110 159 E HA -0.289 4.061 4.350 0.001 0.000 0.193 159 E C 2.253 178.875 176.600 0.036 0.000 0.988 159 E CA 1.511 57.934 56.400 0.038 0.000 0.804 159 E CB -0.159 29.556 29.700 0.025 0.000 0.745 159 E HN 0.559 nan 8.360 nan 0.000 0.458 160 K N 1.140 121.557 120.400 0.029 0.000 2.057 160 K HA -0.123 4.197 4.320 0.001 0.000 0.206 160 K C 2.139 178.759 176.600 0.032 0.000 1.050 160 K CA 0.778 57.081 56.287 0.026 0.000 0.935 160 K CB -0.030 32.482 32.500 0.021 0.000 0.715 160 K HN 0.059 nan 8.250 nan 0.000 0.439 161 L N 1.082 122.327 121.223 0.037 0.000 2.042 161 L HA -0.224 4.116 4.340 0.001 0.000 0.210 161 L C 1.910 178.816 176.870 0.060 0.000 1.076 161 L CA 1.365 56.231 54.840 0.044 0.000 0.749 161 L CB -0.458 41.627 42.059 0.044 0.000 0.893 161 L HN 0.278 nan 8.230 nan 0.000 0.432 162 D N -0.630 119.817 120.400 0.078 0.000 2.178 162 D HA -0.150 4.490 4.640 0.001 0.000 0.202 162 D C 2.231 178.561 176.300 0.049 0.000 0.974 162 D CA 0.794 54.847 54.000 0.089 0.000 0.841 162 D CB -0.013 40.860 40.800 0.121 0.000 0.953 162 D HN 0.160 nan 8.370 nan 0.000 0.478 163 R N -0.102 120.422 120.500 0.040 0.000 2.075 163 R HA 0.018 4.359 4.340 0.001 0.000 0.232 163 R C 1.103 177.417 176.300 0.023 0.000 1.126 163 R CA 0.505 56.621 56.100 0.026 0.000 0.963 163 R CB -0.040 30.273 30.300 0.022 0.000 0.858 163 R HN 0.090 nan 8.270 nan 0.000 0.435 164 L N 0.000 121.239 121.223 0.026 0.000 2.949 164 L HA 0.000 4.341 4.340 0.001 0.000 0.249 164 L CA 0.000 54.854 54.840 0.023 0.000 0.813 164 L CB 0.000 42.073 42.059 0.023 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502