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 3k7p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTRRVAIGTD HPAFAIHENL ILYVKEAGDE FVPVYCGPKT AESVDYPDFA DATA SEQUENCE SRVAEMVARK EVEFGVLAAG SGIGMSIAAN KVPGVRAALC HDHYTAAMSR DATA SEQUENCE IHNDANIVCV GERTTGVEVI REIIITFLQT PFSGEERHVR RIEKIRAIEA DATA SEQUENCE SHA 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 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 T N 0.840 115.368 114.554 -0.042 0.000 2.828 2 T HA 0.618 4.969 4.350 0.002 0.000 0.290 2 T C 0.074 174.751 174.700 -0.039 0.000 1.019 2 T CA -0.648 61.414 62.100 -0.063 0.000 1.031 2 T CB 1.037 69.885 68.868 -0.033 0.000 1.001 2 T HN 0.487 nan 8.240 nan 0.000 0.531 3 R N 1.494 121.968 120.500 -0.043 0.000 2.310 3 R HA 0.432 4.774 4.340 0.002 0.000 0.324 3 R C -0.385 176.034 176.300 0.198 0.000 0.955 3 R CA -0.779 55.364 56.100 0.073 0.000 0.830 3 R CB 1.335 31.714 30.300 0.132 0.000 1.154 3 R HN 0.612 nan 8.270 nan 0.000 0.458 4 R N 1.459 122.055 120.500 0.159 0.000 2.390 4 R HA 0.349 4.690 4.340 0.002 0.000 0.291 4 R C -0.399 176.051 176.300 0.249 0.000 1.070 4 R CA -0.482 55.722 56.100 0.174 0.000 1.014 4 R CB 1.329 31.692 30.300 0.105 0.000 1.007 4 R HN 0.289 nan 8.270 nan 0.000 0.466 5 V N 2.556 122.623 119.914 0.254 0.000 2.419 5 V HA 0.321 4.442 4.120 0.002 0.000 0.287 5 V C -0.059 176.151 176.094 0.193 0.000 1.017 5 V CA -0.944 61.522 62.300 0.277 0.000 0.844 5 V CB 1.450 33.446 31.823 0.288 0.000 1.011 5 V HN 0.929 nan 8.190 nan 0.000 0.429 6 A N 6.373 129.292 122.820 0.166 0.000 2.401 6 A HA 0.815 5.136 4.320 0.002 0.000 0.259 6 A C -0.405 177.249 177.584 0.117 0.000 1.103 6 A CA -0.068 52.042 52.037 0.122 0.000 0.789 6 A CB 0.209 19.264 19.000 0.092 0.000 1.035 6 A HN 0.783 nan 8.150 nan 0.000 0.491 7 I N 1.778 122.414 120.570 0.111 0.000 2.436 7 I HA 0.589 4.760 4.170 0.002 0.000 0.289 7 I C 0.569 176.707 176.117 0.036 0.000 1.010 7 I CA -0.268 61.109 61.300 0.129 0.000 1.098 7 I CB 2.401 40.561 38.000 0.268 0.000 1.266 7 I HN 0.732 nan 8.210 nan 0.000 0.434 8 G N 2.810 111.640 108.800 0.051 0.000 2.612 8 G HA2 0.756 4.718 3.960 0.002 0.000 0.298 8 G HA3 0.756 4.718 3.960 0.002 0.000 0.298 8 G C -0.924 173.991 174.900 0.026 0.000 1.336 8 G CA -0.446 44.657 45.100 0.006 0.000 0.953 8 G HN 0.573 nan 8.290 nan 0.000 0.482 9 T N -1.621 112.882 114.554 -0.084 0.000 2.838 9 T HA 0.714 5.065 4.350 0.002 0.000 0.292 9 T C -0.634 173.971 174.700 -0.158 0.000 1.113 9 T CA -0.526 61.547 62.100 -0.046 0.000 1.008 9 T CB 2.298 71.202 68.868 0.060 0.000 1.259 9 T HN 0.639 nan 8.240 nan 0.000 0.520 10 D N -0.803 119.574 120.400 -0.039 0.000 2.530 10 D HA 0.224 4.865 4.640 0.002 0.000 0.282 10 D C 1.385 177.688 176.300 0.004 0.000 1.204 10 D CA -0.103 53.899 54.000 0.003 0.000 1.093 10 D CB -0.354 40.472 40.800 0.042 0.000 1.154 10 D HN 0.928 nan 8.370 nan 0.000 0.593 11 H N -2.177 116.902 119.070 0.016 0.000 2.299 11 H HA 0.062 4.619 4.556 0.002 0.000 0.302 11 H C -1.144 174.243 175.328 0.098 0.000 1.078 11 H CA 1.045 57.108 56.048 0.026 0.000 1.323 11 H CB -2.214 27.552 29.762 0.008 0.000 1.381 11 H HN 0.258 nan 8.280 nan 0.000 0.498 12 P HA -0.103 nan 4.420 nan 0.000 0.217 12 P C 1.345 178.665 177.300 0.032 0.000 1.150 12 P CA 1.963 65.047 63.100 -0.027 0.000 0.832 12 P CB -0.085 31.546 31.700 -0.115 0.000 0.787 13 A N -1.034 121.793 122.820 0.012 0.000 2.168 13 A HA -0.088 4.233 4.320 0.002 0.000 0.215 13 A C 1.911 179.555 177.584 0.099 0.000 1.152 13 A CA 0.318 52.377 52.037 0.036 0.000 0.716 13 A CB -1.744 17.265 19.000 0.015 0.000 0.794 13 A HN 0.120 nan 8.150 nan 0.000 0.465 14 F N 1.327 121.282 119.950 0.008 0.000 2.202 14 F HA -0.142 4.386 4.527 0.002 0.000 0.301 14 F C 2.265 178.139 175.800 0.123 0.000 1.082 14 F CA 1.020 59.048 58.000 0.046 0.000 1.313 14 F CB -0.333 38.663 39.000 -0.007 0.000 1.024 14 F HN 0.252 nan 8.300 nan 0.000 0.495 15 A N 0.832 123.634 122.820 -0.031 0.000 2.076 15 A HA -0.107 4.214 4.320 0.002 0.000 0.220 15 A C 1.942 179.410 177.584 -0.194 0.000 1.160 15 A CA 1.706 53.666 52.037 -0.129 0.000 0.653 15 A CB -1.359 17.635 19.000 -0.011 0.000 0.801 15 A HN 0.684 nan 8.150 nan 0.000 0.455 16 I N -3.554 116.925 120.570 -0.151 0.000 3.927 16 I HA 0.253 4.425 4.170 0.002 0.000 0.332 16 I C 1.385 177.356 176.117 -0.243 0.000 1.485 16 I CA 0.333 61.523 61.300 -0.182 0.000 1.131 16 I CB -0.518 37.432 38.000 -0.084 0.000 1.092 16 I HN 0.370 nan 8.210 nan 0.000 0.410 17 H N 0.636 119.498 119.070 -0.346 0.000 2.421 17 H HA -0.012 4.545 4.556 0.002 0.000 0.298 17 H C 1.533 176.598 175.328 -0.439 0.000 1.087 17 H CA 1.766 57.599 56.048 -0.357 0.000 1.330 17 H CB -0.241 29.257 29.762 -0.440 0.000 1.388 17 H HN 0.484 nan 8.280 nan 0.000 0.526 18 E N 0.670 120.201 120.200 -1.114 0.000 2.106 18 E HA -0.141 4.210 4.350 0.002 0.000 0.192 18 E C 1.828 178.087 176.600 -0.569 0.000 0.984 18 E CA 0.768 56.683 56.400 -0.808 0.000 0.806 18 E CB -0.067 29.205 29.700 -0.714 0.000 0.750 18 E HN 0.654 nan 8.360 nan 0.000 0.458 19 N N 1.037 119.392 118.700 -0.575 0.000 2.043 19 N HA -0.170 4.571 4.740 0.002 0.000 0.193 19 N C 2.118 176.959 175.510 -1.115 0.000 1.037 19 N CA 1.059 53.606 53.050 -0.838 0.000 0.851 19 N CB -0.232 37.888 38.487 -0.612 0.000 1.027 19 N HN 0.139 nan 8.380 nan 0.000 0.422 20 L N 1.196 122.074 121.223 -0.574 0.000 2.042 20 L HA -0.154 4.187 4.340 0.002 0.000 0.210 20 L C 2.384 179.134 176.870 -0.201 0.000 1.076 20 L CA 0.989 55.663 54.840 -0.276 0.000 0.749 20 L CB -0.506 41.517 42.059 -0.061 0.000 0.893 20 L HN 0.137 nan 8.230 nan 0.000 0.432 21 I N -0.414 120.024 120.570 -0.220 0.000 2.163 21 I HA -0.317 3.854 4.170 0.002 0.000 0.243 21 I C 2.530 178.573 176.117 -0.123 0.000 1.085 21 I CA 1.148 62.373 61.300 -0.125 0.000 1.347 21 I CB -0.262 37.645 38.000 -0.155 0.000 1.044 21 I HN 0.221 nan 8.210 nan 0.000 0.408 22 L N 0.175 121.256 121.223 -0.237 0.000 2.046 22 L HA -0.242 4.099 4.340 0.002 0.000 0.208 22 L C 2.418 179.287 176.870 -0.000 0.000 1.077 22 L CA 2.009 56.758 54.840 -0.152 0.000 0.747 22 L CB -0.810 41.113 42.059 -0.227 0.000 0.896 22 L HN 0.144 nan 8.230 nan 0.000 0.432 23 Y N -0.982 119.290 120.300 -0.046 0.000 2.224 23 Y HA -0.130 4.422 4.550 0.002 0.000 0.289 23 Y C 2.659 178.528 175.900 -0.052 0.000 1.146 23 Y CA 0.983 59.054 58.100 -0.049 0.000 1.182 23 Y CB -1.471 36.953 38.460 -0.060 0.000 0.983 23 Y HN 0.008 nan 8.280 nan 0.000 0.524 24 V N 0.350 120.323 119.914 0.099 0.000 2.295 24 V HA -0.308 3.813 4.120 0.002 0.000 0.246 24 V C 2.204 178.349 176.094 0.086 0.000 1.049 24 V CA 2.031 64.356 62.300 0.042 0.000 1.024 24 V CB -0.582 31.280 31.823 0.065 0.000 0.648 24 V HN 0.345 nan 8.190 nan 0.000 0.447 25 K N -0.244 120.214 120.400 0.097 0.000 2.147 25 K HA -0.178 4.143 4.320 0.002 0.000 0.205 25 K C 2.062 178.732 176.600 0.117 0.000 1.049 25 K CA 1.472 57.828 56.287 0.114 0.000 0.936 25 K CB -0.183 32.358 32.500 0.070 0.000 0.722 25 K HN 0.549 nan 8.250 nan 0.000 0.446 26 E N 0.351 120.611 120.200 0.100 0.000 2.268 26 E HA -0.119 4.232 4.350 0.002 0.000 0.195 26 E C 1.829 178.475 176.600 0.076 0.000 0.995 26 E CA 0.594 57.047 56.400 0.087 0.000 0.836 26 E CB 0.017 29.773 29.700 0.095 0.000 0.763 26 E HN 0.321 nan 8.360 nan 0.000 0.491 27 A N 1.135 123.990 122.820 0.058 0.000 2.067 27 A HA 0.143 4.464 4.320 0.002 0.000 0.219 27 A C 1.108 178.850 177.584 0.263 0.000 1.158 27 A CA 1.240 53.286 52.037 0.015 0.000 0.661 27 A CB 0.064 18.861 19.000 -0.339 0.000 0.801 27 A HN 0.291 nan 8.150 nan 0.000 0.452 28 G N -2.015 106.992 108.800 0.345 0.000 2.352 28 G HA2 0.270 4.231 3.960 0.002 0.000 0.305 28 G HA3 0.270 4.231 3.960 0.002 0.000 0.305 28 G C -0.643 174.392 174.900 0.226 0.000 1.537 28 G CA 0.033 45.313 45.100 0.299 0.000 0.959 28 G HN -0.118 nan 8.290 nan 0.000 0.668 29 D N 0.122 120.580 120.400 0.096 0.000 2.263 29 D HA -0.071 4.570 4.640 0.002 0.000 0.208 29 D C 2.359 178.656 176.300 -0.005 0.000 0.971 29 D CA 1.350 55.380 54.000 0.050 0.000 0.867 29 D CB 0.266 41.080 40.800 0.024 0.000 0.929 29 D HN 0.688 nan 8.370 nan 0.000 0.492 30 E N 0.161 120.290 120.200 -0.118 0.000 2.427 30 E HA -0.138 4.213 4.350 0.002 0.000 0.196 30 E C -0.101 176.291 176.600 -0.347 0.000 1.028 30 E CA 0.178 56.409 56.400 -0.281 0.000 0.864 30 E CB -0.321 29.118 29.700 -0.436 0.000 0.813 30 E HN 0.166 nan 8.360 nan 0.000 0.514 31 F N 1.370 121.363 119.950 0.071 0.000 2.405 31 F HA 0.294 4.822 4.527 0.002 0.000 0.355 31 F C -0.007 175.842 175.800 0.082 0.000 1.121 31 F CA -0.949 57.107 58.000 0.093 0.000 1.112 31 F CB 1.711 40.763 39.000 0.087 0.000 1.126 31 F HN -0.315 nan 8.300 nan 0.000 0.481 32 V N 6.011 126.071 119.914 0.244 0.000 2.334 32 V HA 0.349 4.470 4.120 0.002 0.000 0.281 32 V C -2.104 174.097 176.094 0.177 0.000 1.016 32 V CA -1.983 60.416 62.300 0.166 0.000 0.832 32 V CB 1.303 33.192 31.823 0.111 0.000 0.999 32 V HN 0.482 nan 8.190 nan 0.000 0.439 33 P HA 0.242 nan 4.420 nan 0.000 0.276 33 P C -0.814 176.576 177.300 0.148 0.000 1.230 33 P CA -0.115 63.076 63.100 0.151 0.000 0.776 33 P CB 1.522 33.295 31.700 0.120 0.000 0.888 34 V N 4.839 124.849 119.914 0.160 0.000 2.325 34 V HA 0.140 4.262 4.120 0.002 0.000 0.280 34 V C -0.408 175.794 176.094 0.180 0.000 1.016 34 V CA -0.764 61.626 62.300 0.150 0.000 0.818 34 V CB 0.474 32.365 31.823 0.113 0.000 1.019 34 V HN 0.440 nan 8.190 nan 0.000 0.434 35 Y N 4.142 124.493 120.300 0.086 0.000 2.393 35 Y HA 0.294 4.845 4.550 0.002 0.000 0.338 35 Y C 0.779 176.738 175.900 0.098 0.000 1.029 35 Y CA -0.346 57.811 58.100 0.096 0.000 1.239 35 Y CB 0.987 39.516 38.460 0.115 0.000 1.170 35 Y HN 0.666 nan 8.280 nan 0.000 0.515 36 C N 5.025 124.004 119.300 -0.535 0.000 3.240 36 C HA 0.433 4.894 4.460 0.002 0.000 0.271 36 C C 1.285 176.052 174.990 -0.372 0.000 1.534 36 C CA -0.207 58.614 59.018 -0.329 0.000 1.796 36 C CB -0.810 26.884 27.740 -0.077 0.000 2.892 36 C HN 1.098 nan 8.230 nan 0.000 0.566 37 G N 1.770 109.915 108.800 -1.092 0.000 2.535 37 G HA2 0.510 4.472 3.960 0.002 0.000 0.282 37 G HA3 0.510 4.472 3.960 0.002 0.000 0.282 37 G C -2.769 171.833 174.900 -0.498 0.000 1.350 37 G CA -0.627 44.027 45.100 -0.743 0.000 1.039 37 G HN 0.107 nan 8.290 nan 0.000 0.509 38 P HA 0.219 nan 4.420 nan 0.000 0.271 38 P C 0.109 177.348 177.300 -0.103 0.000 1.218 38 P CA -0.084 62.821 63.100 -0.325 0.000 0.780 38 P CB 0.968 32.374 31.700 -0.489 0.000 0.901 39 K N 0.047 120.398 120.400 -0.083 0.000 2.426 39 K HA 0.081 4.402 4.320 0.002 0.000 0.193 39 K C 0.892 177.349 176.600 -0.238 0.000 1.028 39 K CA 0.665 56.956 56.287 0.005 0.000 1.047 39 K CB 0.064 32.599 32.500 0.059 0.000 0.821 39 K HN 0.639 nan 8.250 nan 0.000 0.513 40 T N -4.582 109.574 114.554 -0.663 0.000 2.804 40 T HA 0.508 4.859 4.350 0.002 0.000 0.290 40 T C 0.404 174.318 174.700 -1.311 0.000 1.099 40 T CA -0.779 60.838 62.100 -0.806 0.000 1.011 40 T CB 1.790 70.472 68.868 -0.310 0.000 1.291 40 T HN -0.117 nan 8.240 nan 0.000 0.523 41 A N -0.033 122.371 122.820 -0.693 0.000 2.278 41 A HA 0.285 4.607 4.320 0.002 0.000 0.212 41 A C 0.856 178.346 177.584 -0.157 0.000 1.213 41 A CA -0.185 51.656 52.037 -0.326 0.000 0.840 41 A CB -1.035 17.992 19.000 0.044 0.000 0.866 41 A HN 0.868 nan 8.150 nan 0.000 0.489 42 E N 0.302 120.383 120.200 -0.198 0.000 2.415 42 E HA 0.219 4.570 4.350 0.002 0.000 0.262 42 E C -0.053 176.459 176.600 -0.147 0.000 1.038 42 E CA -0.076 56.245 56.400 -0.133 0.000 0.921 42 E CB 0.382 30.013 29.700 -0.114 0.000 0.950 42 E HN 0.066 nan 8.360 nan 0.000 0.438 43 S N 1.505 117.072 115.700 -0.220 0.000 2.537 43 S HA 0.196 4.667 4.470 0.002 0.000 0.286 43 S C -0.122 174.331 174.600 -0.245 0.000 1.299 43 S CA -0.284 57.631 58.200 -0.475 0.000 1.067 43 S CB -0.088 62.842 63.200 -0.450 0.000 0.864 43 S HN 0.538 nan 8.310 nan 0.000 0.494 44 V N 2.067 121.889 119.914 -0.153 0.000 3.130 44 V HA 0.684 4.805 4.120 0.002 0.000 0.310 44 V C -1.219 174.996 176.094 0.202 0.000 1.158 44 V CA -1.213 61.160 62.300 0.123 0.000 1.029 44 V CB 2.090 34.107 31.823 0.323 0.000 1.057 44 V HN 0.632 nan 8.190 nan 0.000 0.436 45 D N 1.321 121.815 120.400 0.157 0.000 2.280 45 D HA 0.322 4.963 4.640 0.002 0.000 0.236 45 D C 0.622 176.981 176.300 0.097 0.000 1.082 45 D CA -0.089 53.949 54.000 0.063 0.000 0.834 45 D CB 1.410 42.160 40.800 -0.083 0.000 1.100 45 D HN 0.833 nan 8.370 nan 0.000 0.486 46 Y N 2.488 122.897 120.300 0.182 0.000 2.193 46 Y HA -0.082 4.469 4.550 0.002 0.000 0.285 46 Y C -1.117 174.867 175.900 0.140 0.000 1.166 46 Y CA 0.892 59.097 58.100 0.175 0.000 1.181 46 Y CB -2.047 36.475 38.460 0.103 0.000 0.976 46 Y HN 0.289 nan 8.280 nan 0.000 0.520 47 P HA -0.105 nan 4.420 nan 0.000 0.218 47 P C 0.925 178.182 177.300 -0.072 0.000 1.148 47 P CA 1.996 65.006 63.100 -0.150 0.000 0.822 47 P CB 0.030 31.554 31.700 -0.293 0.000 0.784 48 D N -1.393 118.938 120.400 -0.114 0.000 2.144 48 D HA -0.113 4.528 4.640 0.002 0.000 0.199 48 D C 1.641 177.760 176.300 -0.301 0.000 0.984 48 D CA 1.211 55.074 54.000 -0.228 0.000 0.834 48 D CB -0.611 39.991 40.800 -0.329 0.000 0.955 48 D HN 0.221 nan 8.370 nan 0.000 0.465 49 F N 1.135 121.084 119.950 -0.001 0.000 2.335 49 F HA 0.143 4.671 4.527 0.002 0.000 0.296 49 F C 2.440 178.252 175.800 0.019 0.000 1.091 49 F CA 0.390 58.393 58.000 0.004 0.000 1.399 49 F CB -0.470 38.540 39.000 0.016 0.000 1.067 49 F HN -0.121 nan 8.300 nan 0.000 0.520 50 A N -0.664 122.277 122.820 0.203 0.000 1.883 50 A HA -0.245 4.076 4.320 0.002 0.000 0.217 50 A C 2.397 180.024 177.584 0.071 0.000 1.186 50 A CA 2.190 54.311 52.037 0.139 0.000 0.624 50 A CB -1.304 17.794 19.000 0.164 0.000 0.822 50 A HN 0.319 nan 8.150 nan 0.000 0.444 51 S N -0.812 114.903 115.700 0.026 0.000 2.356 51 S HA -0.230 4.241 4.470 0.002 0.000 0.223 51 S C 2.225 176.814 174.600 -0.018 0.000 1.032 51 S CA 1.650 59.844 58.200 -0.010 0.000 1.005 51 S CB -0.407 62.765 63.200 -0.047 0.000 0.867 51 S HN 0.604 nan 8.310 nan 0.000 0.449 52 R N 0.036 120.511 120.500 -0.042 0.000 2.080 52 R HA -0.082 4.259 4.340 0.002 0.000 0.236 52 R C 2.163 178.466 176.300 0.006 0.000 1.137 52 R CA 2.034 58.110 56.100 -0.041 0.000 0.943 52 R CB -0.576 29.677 30.300 -0.078 0.000 0.846 52 R HN 0.403 nan 8.270 nan 0.000 0.431 53 V N 0.755 120.694 119.914 0.041 0.000 2.358 53 V HA -0.173 3.948 4.120 0.002 0.000 0.246 53 V C 2.453 178.575 176.094 0.046 0.000 1.047 53 V CA 1.801 64.132 62.300 0.053 0.000 1.035 53 V CB -0.629 31.238 31.823 0.074 0.000 0.658 53 V HN 0.554 nan 8.190 nan 0.000 0.452 54 A N -0.464 122.381 122.820 0.042 0.000 1.902 54 A HA -0.214 4.107 4.320 0.002 0.000 0.217 54 A C 2.199 179.796 177.584 0.023 0.000 1.181 54 A CA 1.685 53.744 52.037 0.037 0.000 0.623 54 A CB -0.415 18.606 19.000 0.035 0.000 0.818 54 A HN 0.525 nan 8.150 nan 0.000 0.443 55 E N -0.367 119.840 120.200 0.012 0.000 2.110 55 E HA -0.175 4.177 4.350 0.002 0.000 0.193 55 E C 2.062 178.665 176.600 0.005 0.000 0.988 55 E CA 1.345 57.747 56.400 0.003 0.000 0.804 55 E CB -0.396 29.298 29.700 -0.009 0.000 0.745 55 E HN 0.746 nan 8.360 nan 0.000 0.458 56 M N 0.141 119.748 119.600 0.012 0.000 2.159 56 M HA -0.146 4.336 4.480 0.002 0.000 0.263 56 M C 2.424 178.733 176.300 0.016 0.000 1.063 56 M CA 1.043 56.352 55.300 0.015 0.000 1.110 56 M CB -0.231 32.384 32.600 0.026 0.000 1.374 56 M HN -0.066 nan 8.290 nan 0.000 0.411 57 V N 0.276 120.204 119.914 0.023 0.000 2.307 57 V HA -0.220 3.901 4.120 0.002 0.000 0.245 57 V C 2.643 178.736 176.094 -0.002 0.000 1.045 57 V CA 1.992 64.301 62.300 0.015 0.000 1.024 57 V CB -1.156 30.690 31.823 0.039 0.000 0.651 57 V HN 0.514 nan 8.190 nan 0.000 0.449 58 A N 0.043 122.865 122.820 0.003 0.000 1.908 58 A HA -0.228 4.093 4.320 0.002 0.000 0.218 58 A C 2.294 179.874 177.584 -0.008 0.000 1.181 58 A CA 1.795 53.830 52.037 -0.002 0.000 0.627 58 A CB -0.481 18.520 19.000 0.002 0.000 0.818 58 A HN 0.535 nan 8.150 nan 0.000 0.445 59 R N -1.157 119.339 120.500 -0.006 0.000 2.299 59 R HA 0.079 4.421 4.340 0.002 0.000 0.197 59 R C -0.038 176.256 176.300 -0.011 0.000 0.971 59 R CA 0.618 56.714 56.100 -0.007 0.000 1.030 59 R CB -0.059 30.239 30.300 -0.005 0.000 0.932 59 R HN 0.531 nan 8.270 nan 0.000 0.477 60 K N -0.575 119.816 120.400 -0.016 0.000 3.339 60 K HA -0.236 4.085 4.320 0.002 0.000 0.299 60 K C 0.223 176.813 176.600 -0.016 0.000 1.270 60 K CA 1.045 57.317 56.287 -0.025 0.000 0.875 60 K CB -1.245 31.238 32.500 -0.029 0.000 1.298 60 K HN 0.364 nan 8.250 nan 0.000 0.485 61 E N 0.463 120.660 120.200 -0.004 0.000 2.150 61 E HA -0.096 4.255 4.350 0.002 0.000 0.193 61 E C 1.054 177.661 176.600 0.013 0.000 0.985 61 E CA 1.453 57.856 56.400 0.005 0.000 0.814 61 E CB 0.174 29.881 29.700 0.011 0.000 0.752 61 E HN 0.406 nan 8.360 nan 0.000 0.466 62 V N -2.324 117.597 119.914 0.012 0.000 3.102 62 V HA 0.275 4.396 4.120 0.002 0.000 0.312 62 V C 0.641 176.719 176.094 -0.026 0.000 1.135 62 V CA -0.846 61.470 62.300 0.026 0.000 1.022 62 V CB 2.043 33.908 31.823 0.070 0.000 1.056 62 V HN -0.073 nan 8.190 nan 0.000 0.436 63 E N 0.317 120.481 120.200 -0.060 0.000 2.102 63 E HA 0.217 4.568 4.350 0.002 0.000 0.190 63 E C -0.383 175.958 176.600 -0.432 0.000 0.971 63 E CA 0.579 56.797 56.400 -0.303 0.000 0.821 63 E CB 0.249 29.693 29.700 -0.427 0.000 0.777 63 E HN 0.657 nan 8.360 nan 0.000 0.460 64 F N -0.922 119.109 119.950 0.136 0.000 2.593 64 F HA 0.613 5.141 4.527 0.002 0.000 0.320 64 F C 0.457 176.335 175.800 0.131 0.000 1.060 64 F CA -0.666 57.437 58.000 0.171 0.000 0.940 64 F CB 2.107 41.250 39.000 0.238 0.000 1.268 64 F HN -0.119 nan 8.300 nan 0.000 0.475 65 G N 0.234 109.240 108.800 0.343 0.000 2.519 65 G HA2 0.640 4.602 3.960 0.002 0.000 0.307 65 G HA3 0.640 4.602 3.960 0.002 0.000 0.307 65 G C -2.200 172.744 174.900 0.074 0.000 1.266 65 G CA -0.851 44.354 45.100 0.175 0.000 0.970 65 G HN 0.481 nan 8.290 nan 0.000 0.481 66 V N 1.813 121.750 119.914 0.039 0.000 2.483 66 V HA 0.511 4.632 4.120 0.002 0.000 0.297 66 V C -0.418 175.679 176.094 0.004 0.000 1.027 66 V CA -0.527 61.753 62.300 -0.033 0.000 0.855 66 V CB 1.416 33.232 31.823 -0.011 0.000 0.995 66 V HN 0.597 nan 8.190 nan 0.000 0.424 67 L N 4.387 125.594 121.223 -0.026 0.000 2.356 67 L HA 0.899 5.240 4.340 0.002 0.000 0.277 67 L C -0.050 176.816 176.870 -0.007 0.000 0.996 67 L CA -0.526 54.320 54.840 0.010 0.000 0.822 67 L CB 2.009 44.083 42.059 0.023 0.000 1.256 67 L HN 0.726 nan 8.230 nan 0.000 0.413 68 A N 2.856 125.684 122.820 0.014 0.000 2.356 68 A HA 0.975 5.296 4.320 0.002 0.000 0.310 68 A C -0.600 176.981 177.584 -0.005 0.000 1.075 68 A CA -0.083 51.955 52.037 0.001 0.000 0.746 68 A CB 1.747 20.758 19.000 0.018 0.000 1.221 68 A HN 0.820 nan 8.150 nan 0.000 0.443 69 A N 1.290 124.089 122.820 -0.035 0.000 2.583 69 A HA 0.816 5.137 4.320 0.002 0.000 0.299 69 A C 1.150 178.684 177.584 -0.083 0.000 1.258 69 A CA 0.148 52.147 52.037 -0.064 0.000 0.682 69 A CB -0.301 18.645 19.000 -0.091 0.000 1.332 69 A HN 1.805 nan 8.150 nan 0.000 0.485 70 G N -0.330 108.401 108.800 -0.114 0.000 2.587 70 G HA2 -0.085 3.876 3.960 0.002 0.000 0.217 70 G HA3 -0.085 3.876 3.960 0.002 0.000 0.217 70 G C 1.500 176.351 174.900 -0.082 0.000 1.240 70 G CA 2.091 47.131 45.100 -0.099 0.000 0.794 70 G HN 1.062 nan 8.290 nan 0.000 0.580 71 S N -1.589 114.049 115.700 -0.104 0.000 2.520 71 S HA 0.376 4.847 4.470 0.002 0.000 0.219 71 S C 1.727 176.276 174.600 -0.085 0.000 1.028 71 S CA 0.995 59.145 58.200 -0.085 0.000 0.921 71 S CB 0.070 63.218 63.200 -0.086 0.000 0.844 71 S HN 1.532 nan 8.310 nan 0.000 0.495 72 G N 1.431 110.162 108.800 -0.115 0.000 2.225 72 G HA2 -0.272 3.689 3.960 0.002 0.000 0.254 72 G HA3 -0.272 3.689 3.960 0.002 0.000 0.254 72 G C 0.817 175.651 174.900 -0.110 0.000 0.988 72 G CA 0.543 45.584 45.100 -0.098 0.000 0.625 72 G HN 0.516 nan 8.290 nan 0.000 0.527 73 I N 1.247 121.740 120.570 -0.129 0.000 2.142 73 I HA -0.014 4.157 4.170 0.002 0.000 0.240 73 I C 3.072 179.103 176.117 -0.142 0.000 1.078 73 I CA 1.796 63.031 61.300 -0.108 0.000 1.343 73 I CB -0.668 37.276 38.000 -0.094 0.000 1.046 73 I HN 0.265 nan 8.210 nan 0.000 0.405 74 G N 0.842 109.449 108.800 -0.322 0.000 2.440 74 G HA2 -0.239 3.722 3.960 0.002 0.000 0.218 74 G HA3 -0.239 3.722 3.960 0.002 0.000 0.218 74 G C 1.670 176.487 174.900 -0.138 0.000 1.154 74 G CA 0.593 45.412 45.100 -0.468 0.000 0.767 74 G HN 0.112 nan 8.290 nan 0.000 0.552 75 M N 1.174 120.677 119.600 -0.163 0.000 2.080 75 M HA -0.076 4.405 4.480 0.002 0.000 0.260 75 M C 2.818 179.145 176.300 0.046 0.000 1.068 75 M CA 1.639 56.962 55.300 0.038 0.000 1.109 75 M CB -1.269 31.333 32.600 0.003 0.000 1.342 75 M HN 0.387 nan 8.290 nan 0.000 0.405 76 S N 0.478 116.179 115.700 0.001 0.000 2.356 76 S HA -0.108 4.363 4.470 0.002 0.000 0.223 76 S C 1.941 176.561 174.600 0.034 0.000 1.032 76 S CA 1.113 59.321 58.200 0.013 0.000 1.005 76 S CB -0.198 63.001 63.200 -0.002 0.000 0.867 76 S HN 0.415 nan 8.310 nan 0.000 0.449 77 I N 1.563 122.158 120.570 0.041 0.000 2.142 77 I HA -0.128 4.043 4.170 0.002 0.000 0.240 77 I C 2.916 179.078 176.117 0.075 0.000 1.078 77 I CA 1.197 62.531 61.300 0.056 0.000 1.343 77 I CB -0.606 37.434 38.000 0.067 0.000 1.046 77 I HN 0.416 nan 8.210 nan 0.000 0.405 78 A N 0.701 123.594 122.820 0.122 0.000 1.877 78 A HA -0.140 4.181 4.320 0.002 0.000 0.216 78 A C 2.538 180.166 177.584 0.073 0.000 1.186 78 A CA 1.819 53.923 52.037 0.113 0.000 0.620 78 A CB -0.938 18.168 19.000 0.176 0.000 0.822 78 A HN 0.426 nan 8.150 nan 0.000 0.443 79 A N 0.129 122.994 122.820 0.076 0.000 1.933 79 A HA -0.196 4.125 4.320 0.002 0.000 0.218 79 A C 1.850 179.460 177.584 0.042 0.000 1.175 79 A CA 1.712 53.783 52.037 0.056 0.000 0.628 79 A CB -0.630 18.404 19.000 0.056 0.000 0.814 79 A HN 0.537 nan 8.150 nan 0.000 0.444 80 N N -0.166 118.558 118.700 0.040 0.000 2.520 80 N HA -0.068 4.673 4.740 0.002 0.000 0.185 80 N C 0.997 176.520 175.510 0.022 0.000 1.068 80 N CA 0.614 53.683 53.050 0.031 0.000 0.911 80 N CB -0.065 38.440 38.487 0.030 0.000 0.961 80 N HN 0.317 nan 8.380 nan 0.000 0.446 81 K N 0.455 120.868 120.400 0.021 0.000 2.439 81 K HA 0.079 4.400 4.320 0.002 0.000 0.197 81 K C 0.196 176.802 176.600 0.010 0.000 1.041 81 K CA 0.089 56.382 56.287 0.010 0.000 0.970 81 K CB -0.034 32.471 32.500 0.009 0.000 0.773 81 K HN -0.015 nan 8.250 nan 0.000 0.479 82 V N 3.952 123.875 119.914 0.016 0.000 2.406 82 V HA 0.145 4.266 4.120 0.002 0.000 0.272 82 V C -2.314 173.789 176.094 0.015 0.000 1.043 82 V CA -2.086 60.222 62.300 0.013 0.000 0.915 82 V CB 1.054 32.885 31.823 0.014 0.000 0.988 82 V HN -0.022 nan 8.190 nan 0.000 0.466 83 P HA 0.246 nan 4.420 nan 0.000 0.265 83 P C 0.986 178.292 177.300 0.010 0.000 1.193 83 P CA 1.214 64.323 63.100 0.015 0.000 0.765 83 P CB 0.686 32.396 31.700 0.016 0.000 0.823 84 G N 1.101 109.906 108.800 0.008 0.000 2.213 84 G HA2 -0.202 3.760 3.960 0.002 0.000 0.236 84 G HA3 -0.202 3.760 3.960 0.002 0.000 0.236 84 G C 0.033 174.935 174.900 0.003 0.000 0.991 84 G CA -0.199 44.901 45.100 0.001 0.000 0.629 84 G HN 0.536 nan 8.290 nan 0.000 0.517 85 V N 1.487 121.410 119.914 0.015 0.000 2.509 85 V HA 0.596 4.718 4.120 0.002 0.000 0.284 85 V C 0.670 176.783 176.094 0.031 0.000 1.047 85 V CA -0.275 62.042 62.300 0.028 0.000 0.952 85 V CB 1.411 33.254 31.823 0.035 0.000 0.988 85 V HN 0.332 nan 8.190 nan 0.000 0.469 86 R N 3.535 124.062 120.500 0.045 0.000 2.352 86 R HA 0.635 4.976 4.340 0.002 0.000 0.304 86 R C -0.516 175.838 176.300 0.091 0.000 1.104 86 R CA -0.283 55.849 56.100 0.053 0.000 0.991 86 R CB 1.631 31.949 30.300 0.029 0.000 1.140 86 R HN 0.777 nan 8.270 nan 0.000 0.540 87 A N 1.870 124.733 122.820 0.071 0.000 2.260 87 A HA 0.720 5.041 4.320 0.002 0.000 0.314 87 A C -0.276 177.339 177.584 0.052 0.000 1.257 87 A CA -0.526 51.548 52.037 0.062 0.000 0.871 87 A CB 1.075 20.099 19.000 0.040 0.000 1.166 87 A HN 0.676 nan 8.150 nan 0.000 0.522 88 A N 2.821 125.668 122.820 0.045 0.000 2.273 88 A HA 0.568 4.889 4.320 0.002 0.000 0.315 88 A C -0.515 177.061 177.584 -0.013 0.000 1.256 88 A CA -0.517 51.547 52.037 0.045 0.000 0.851 88 A CB 0.309 19.381 19.000 0.120 0.000 1.172 88 A HN 1.216 nan 8.150 nan 0.000 0.508 89 L N 3.692 124.921 121.223 0.009 0.000 2.385 89 L HA 0.410 4.751 4.340 0.002 0.000 0.281 89 L C -0.484 176.410 176.870 0.040 0.000 1.106 89 L CA 0.093 54.936 54.840 0.006 0.000 0.856 89 L CB -0.395 41.674 42.059 0.016 0.000 1.186 89 L HN 0.660 nan 8.230 nan 0.000 0.453 90 C N 5.195 124.499 119.300 0.006 0.000 2.493 90 C HA 0.532 4.993 4.460 0.002 0.000 0.326 90 C C 1.065 176.081 174.990 0.044 0.000 1.200 90 C CA -0.496 58.524 59.018 0.003 0.000 1.739 90 C CB 1.382 29.084 27.740 -0.065 0.000 2.300 90 C HN 0.944 nan 8.230 nan 0.000 0.500 91 H N 0.220 119.294 119.070 0.007 0.000 3.233 91 H HA 0.266 4.823 4.556 0.001 0.000 0.263 91 H C -0.602 174.739 175.328 0.021 0.000 1.168 91 H CA 0.069 56.121 56.048 0.007 0.000 1.159 91 H CB 0.515 30.283 29.762 0.010 0.000 1.593 91 H HN 0.795 nan 8.280 nan 0.000 0.580 92 D N -0.663 119.568 120.400 -0.281 0.000 2.713 92 D HA -0.050 4.591 4.640 0.002 0.000 0.306 92 D C 0.691 176.954 176.300 -0.061 0.000 1.299 92 D CA -0.613 53.307 54.000 -0.134 0.000 0.823 92 D CB 0.633 41.358 40.800 -0.125 0.000 1.353 92 D HN -0.029 nan 8.370 nan 0.000 0.447 93 H N -0.517 118.516 119.070 -0.062 0.000 2.352 93 H HA -0.194 4.363 4.556 0.001 0.000 0.299 93 H C 1.248 176.562 175.328 -0.024 0.000 1.097 93 H CA 1.950 57.975 56.048 -0.040 0.000 1.311 93 H CB -0.063 29.689 29.762 -0.018 0.000 1.377 93 H HN 0.505 nan 8.280 nan 0.000 0.504 94 Y N 2.046 122.341 120.300 -0.008 0.000 2.114 94 Y HA -0.260 4.291 4.550 0.002 0.000 0.284 94 Y C 3.022 178.846 175.900 -0.127 0.000 1.143 94 Y CA 3.001 61.073 58.100 -0.046 0.000 1.135 94 Y CB -0.623 37.842 38.460 0.007 0.000 0.980 94 Y HN 0.376 nan 8.280 nan 0.000 0.499 95 T N -1.427 113.090 114.554 -0.063 0.000 2.788 95 T HA -0.183 4.168 4.350 0.002 0.000 0.268 95 T C 2.096 176.713 174.700 -0.139 0.000 1.044 95 T CA 1.241 63.274 62.100 -0.113 0.000 1.139 95 T CB -1.127 67.672 68.868 -0.114 0.000 0.867 95 T HN 0.388 nan 8.240 nan 0.000 0.454 96 A N 2.218 124.950 122.820 -0.146 0.000 1.883 96 A HA 0.218 4.539 4.320 0.002 0.000 0.217 96 A C 2.861 180.352 177.584 -0.155 0.000 1.186 96 A CA 2.229 54.223 52.037 -0.072 0.000 0.624 96 A CB -1.504 17.436 19.000 -0.101 0.000 0.822 96 A HN 0.759 nan 8.150 nan 0.000 0.444 97 A N -1.157 121.450 122.820 -0.355 0.000 1.877 97 A HA -0.106 4.215 4.320 0.002 0.000 0.216 97 A C 2.173 179.517 177.584 -0.400 0.000 1.186 97 A CA 2.061 53.856 52.037 -0.404 0.000 0.620 97 A CB -0.500 18.201 19.000 -0.498 0.000 0.822 97 A HN 0.412 nan 8.150 nan 0.000 0.443 98 M N 0.956 120.264 119.600 -0.488 0.000 2.108 98 M HA -0.141 4.340 4.480 0.002 0.000 0.261 98 M C 2.496 178.622 176.300 -0.291 0.000 1.066 98 M CA 2.016 57.000 55.300 -0.526 0.000 1.107 98 M CB -1.645 30.672 32.600 -0.472 0.000 1.356 98 M HN 0.698 nan 8.290 nan 0.000 0.406 99 S N 0.133 115.749 115.700 -0.139 0.000 2.400 99 S HA -0.146 4.325 4.470 0.002 0.000 0.232 99 S C 2.009 176.566 174.600 -0.072 0.000 1.025 99 S CA 0.876 59.070 58.200 -0.010 0.000 0.993 99 S CB -0.212 63.076 63.200 0.147 0.000 0.808 99 S HN 0.382 nan 8.310 nan 0.000 0.478 100 R N 1.005 121.388 120.500 -0.196 0.000 2.057 100 R HA 0.328 4.669 4.340 0.002 0.000 0.224 100 R C 2.450 178.715 176.300 -0.058 0.000 1.136 100 R CA 1.123 57.092 56.100 -0.218 0.000 0.968 100 R CB -1.105 28.984 30.300 -0.352 0.000 0.863 100 R HN 0.489 nan 8.270 nan 0.000 0.433 101 I N 0.595 121.053 120.570 -0.187 0.000 2.163 101 I HA -0.296 3.875 4.170 0.002 0.000 0.243 101 I C 2.399 178.405 176.117 -0.185 0.000 1.085 101 I CA 1.490 62.659 61.300 -0.217 0.000 1.347 101 I CB -0.349 37.387 38.000 -0.439 0.000 1.044 101 I HN 0.176 nan 8.210 nan 0.000 0.408 102 H N 0.401 119.337 119.070 -0.222 0.000 2.344 102 H HA 0.107 4.664 4.556 0.002 0.000 0.307 102 H C 1.556 176.830 175.328 -0.091 0.000 1.057 102 H CA 1.044 56.843 56.048 -0.414 0.000 1.373 102 H CB -0.338 29.273 29.762 -0.251 0.000 1.421 102 H HN 0.339 nan 8.280 nan 0.000 0.532 103 N N 1.091 119.833 118.700 0.069 0.000 2.280 103 N HA -0.065 4.676 4.740 0.002 0.000 0.192 103 N C -0.157 175.254 175.510 -0.165 0.000 1.109 103 N CA 0.230 53.280 53.050 -0.001 0.000 0.855 103 N CB 0.577 39.086 38.487 0.037 0.000 0.974 103 N HN 0.155 nan 8.380 nan 0.000 0.482 104 D N 1.303 121.534 120.400 -0.281 0.000 2.692 104 D HA -0.194 4.447 4.640 0.002 0.000 0.233 104 D C -0.175 176.011 176.300 -0.189 0.000 1.172 104 D CA 0.369 54.098 54.000 -0.452 0.000 0.636 104 D CB -1.051 39.076 40.800 -1.123 0.000 1.028 104 D HN 0.411 nan 8.370 nan 0.000 0.419 105 A N 1.040 123.822 122.820 -0.063 0.000 2.531 105 A HA 0.290 4.611 4.320 0.002 0.000 0.236 105 A C 1.360 179.093 177.584 0.248 0.000 1.062 105 A CA 0.445 52.553 52.037 0.119 0.000 0.760 105 A CB 0.263 19.438 19.000 0.292 0.000 0.995 105 A HN 0.540 nan 8.150 nan 0.000 0.501 106 N N 0.697 119.585 118.700 0.312 0.000 2.197 106 N HA 0.190 4.931 4.740 0.002 0.000 0.201 106 N C -0.374 175.444 175.510 0.514 0.000 1.148 106 N CA 0.193 53.485 53.050 0.403 0.000 0.883 106 N CB 0.179 38.733 38.487 0.113 0.000 1.012 106 N HN 0.493 nan 8.380 nan 0.000 0.507 107 I N 0.618 121.419 120.570 0.385 0.000 2.533 107 I HA 0.334 4.505 4.170 0.002 0.000 0.290 107 I C -1.088 174.927 176.117 -0.170 0.000 1.056 107 I CA -1.366 60.016 61.300 0.137 0.000 1.057 107 I CB 2.854 40.900 38.000 0.076 0.000 1.240 107 I HN -0.212 nan 8.210 nan 0.000 0.423 108 V N 6.233 125.767 119.914 -0.634 0.000 2.435 108 V HA 0.467 4.588 4.120 0.002 0.000 0.290 108 V C -0.549 175.333 176.094 -0.354 0.000 1.030 108 V CA -0.106 61.704 62.300 -0.816 0.000 0.881 108 V CB 1.313 32.216 31.823 -1.534 0.000 0.983 108 V HN 0.896 nan 8.190 nan 0.000 0.445 109 C N 6.311 125.480 119.300 -0.218 0.000 2.382 109 C HA 0.864 5.325 4.460 0.002 0.000 0.327 109 C C -0.066 174.868 174.990 -0.095 0.000 1.250 109 C CA -0.690 58.259 59.018 -0.116 0.000 1.707 109 C CB 0.918 28.619 27.740 -0.065 0.000 2.272 109 C HN 0.923 nan 8.230 nan 0.000 0.506 110 V N 0.428 120.301 119.914 -0.068 0.000 3.007 110 V HA 1.002 5.123 4.120 0.002 0.000 0.311 110 V C -0.146 175.927 176.094 -0.035 0.000 1.120 110 V CA -0.424 61.849 62.300 -0.044 0.000 0.980 110 V CB 1.627 33.426 31.823 -0.040 0.000 1.033 110 V HN 1.073 nan 8.190 nan 0.000 0.429 111 G N 0.760 109.545 108.800 -0.025 0.000 2.384 111 G HA2 0.442 4.403 3.960 0.002 0.000 0.316 111 G HA3 0.442 4.403 3.960 0.002 0.000 0.316 111 G C 0.270 175.158 174.900 -0.020 0.000 1.160 111 G CA -0.058 45.022 45.100 -0.033 0.000 0.936 111 G HN 0.938 nan 8.290 nan 0.000 0.455 112 E N 2.646 122.832 120.200 -0.023 0.000 2.150 112 E HA -0.105 4.246 4.350 0.002 0.000 0.193 112 E C 1.997 178.588 176.600 -0.015 0.000 0.985 112 E CA 0.741 57.133 56.400 -0.013 0.000 0.814 112 E CB 0.160 29.852 29.700 -0.014 0.000 0.752 112 E HN 0.623 nan 8.360 nan 0.000 0.466 113 R N -0.428 120.057 120.500 -0.025 0.000 2.240 113 R HA -0.012 4.329 4.340 0.002 0.000 0.203 113 R C 2.276 178.566 176.300 -0.017 0.000 1.011 113 R CA 1.465 57.551 56.100 -0.022 0.000 1.007 113 R CB 0.114 30.396 30.300 -0.031 0.000 0.911 113 R HN 0.241 nan 8.270 nan 0.000 0.468 114 T N -3.835 110.709 114.554 -0.017 0.000 3.038 114 T HA 0.103 4.454 4.350 0.002 0.000 0.244 114 T C 0.857 175.556 174.700 -0.000 0.000 1.016 114 T CA 0.144 62.237 62.100 -0.013 0.000 1.098 114 T CB 0.476 69.334 68.868 -0.018 0.000 0.954 114 T HN -0.157 nan 8.240 nan 0.000 0.469 115 T N 2.076 116.633 114.554 0.004 0.000 2.792 115 T HA 0.658 5.009 4.350 0.002 0.000 0.280 115 T C 0.461 175.164 174.700 0.006 0.000 0.990 115 T CA -0.606 61.502 62.100 0.013 0.000 0.960 115 T CB 1.425 70.306 68.868 0.022 0.000 0.939 115 T HN 0.484 nan 8.240 nan 0.000 0.439 116 G N 1.017 109.819 108.800 0.003 0.000 2.554 116 G HA2 0.285 4.246 3.960 0.002 0.000 0.238 116 G HA3 0.285 4.246 3.960 0.002 0.000 0.238 116 G C 1.481 176.378 174.900 -0.004 0.000 1.259 116 G CA -0.263 44.836 45.100 -0.001 0.000 0.843 116 G HN 0.765 nan 8.290 nan 0.000 0.582 117 V N -0.942 118.977 119.914 0.010 0.000 2.490 117 V HA -0.093 4.028 4.120 0.002 0.000 0.250 117 V C 2.062 178.124 176.094 -0.054 0.000 1.061 117 V CA 2.124 64.446 62.300 0.038 0.000 1.064 117 V CB -0.425 31.458 31.823 0.100 0.000 0.670 117 V HN 0.557 nan 8.190 nan 0.000 0.461 118 E N 0.751 120.906 120.200 -0.074 0.000 2.152 118 E HA -0.044 4.308 4.350 0.002 0.000 0.192 118 E C 2.346 178.850 176.600 -0.160 0.000 0.983 118 E CA 1.402 57.715 56.400 -0.144 0.000 0.818 118 E CB -0.331 29.317 29.700 -0.086 0.000 0.758 118 E HN 0.623 nan 8.360 nan 0.000 0.467 119 V N 1.369 121.226 119.914 -0.096 0.000 2.453 119 V HA -0.166 3.955 4.120 0.002 0.000 0.247 119 V C 2.375 178.411 176.094 -0.096 0.000 1.048 119 V CA 0.951 63.206 62.300 -0.074 0.000 1.049 119 V CB -0.382 31.425 31.823 -0.027 0.000 0.672 119 V HN 0.172 nan 8.190 nan 0.000 0.457 120 I N 0.096 120.613 120.570 -0.089 0.000 2.151 120 I HA -0.317 3.854 4.170 0.002 0.000 0.243 120 I C 2.757 178.760 176.117 -0.191 0.000 1.080 120 I CA 2.006 63.260 61.300 -0.077 0.000 1.339 120 I CB -0.445 37.566 38.000 0.019 0.000 1.039 120 I HN 0.258 nan 8.210 nan 0.000 0.409 121 R N 1.091 121.296 120.500 -0.492 0.000 2.083 121 R HA -0.262 4.079 4.340 0.002 0.000 0.237 121 R C 2.282 178.356 176.300 -0.376 0.000 1.137 121 R CA 2.165 57.742 56.100 -0.872 0.000 0.951 121 R CB -0.326 29.178 30.300 -1.326 0.000 0.851 121 R HN 0.403 nan 8.270 nan 0.000 0.434 122 E N 0.334 120.387 120.200 -0.245 0.000 2.077 122 E HA -0.205 4.146 4.350 0.002 0.000 0.193 122 E C 2.072 178.626 176.600 -0.076 0.000 0.989 122 E CA 1.523 57.855 56.400 -0.113 0.000 0.800 122 E CB -0.116 29.551 29.700 -0.055 0.000 0.746 122 E HN 0.463 nan 8.360 nan 0.000 0.452 123 I N 0.801 121.317 120.570 -0.089 0.000 2.163 123 I HA -0.307 3.864 4.170 0.002 0.000 0.243 123 I C 2.429 178.498 176.117 -0.081 0.000 1.085 123 I CA 1.084 62.335 61.300 -0.082 0.000 1.347 123 I CB -0.185 37.763 38.000 -0.088 0.000 1.044 123 I HN 0.210 nan 8.210 nan 0.000 0.408 124 I N 0.426 120.937 120.570 -0.099 0.000 2.202 124 I HA -0.290 3.881 4.170 0.002 0.000 0.242 124 I C 2.424 178.474 176.117 -0.113 0.000 1.091 124 I CA 1.557 62.801 61.300 -0.093 0.000 1.368 124 I CB -0.210 37.769 38.000 -0.035 0.000 1.058 124 I HN 0.145 nan 8.210 nan 0.000 0.410 125 I N 0.226 120.725 120.570 -0.118 0.000 2.179 125 I HA -0.272 3.899 4.170 0.002 0.000 0.242 125 I C 2.514 178.546 176.117 -0.141 0.000 1.088 125 I CA 1.557 62.774 61.300 -0.138 0.000 1.357 125 I CB -0.612 37.333 38.000 -0.091 0.000 1.051 125 I HN 0.232 nan 8.210 nan 0.000 0.409 126 T N 0.845 115.339 114.554 -0.100 0.000 2.746 126 T HA -0.207 4.144 4.350 0.002 0.000 0.267 126 T C 1.709 176.311 174.700 -0.163 0.000 1.039 126 T CA 1.420 63.440 62.100 -0.133 0.000 1.142 126 T CB -0.479 68.266 68.868 -0.205 0.000 0.866 126 T HN 0.249 nan 8.240 nan 0.000 0.444 127 F N 1.560 121.336 119.950 -0.290 0.000 2.095 127 F HA -0.043 4.485 4.527 0.001 0.000 0.298 127 F C 1.892 177.419 175.800 -0.455 0.000 1.104 127 F CA 1.238 59.043 58.000 -0.324 0.000 1.232 127 F CB -0.324 38.499 39.000 -0.295 0.000 0.987 127 F HN 0.050 nan 8.300 nan 0.000 0.475 128 L N -0.550 120.421 121.223 -0.420 0.000 2.109 128 L HA -0.154 4.187 4.340 0.002 0.000 0.207 128 L C 2.315 178.907 176.870 -0.463 0.000 1.086 128 L CA 1.092 55.452 54.840 -0.800 0.000 0.760 128 L CB -0.660 40.665 42.059 -1.223 0.000 0.910 128 L HN 0.179 nan 8.230 nan 0.000 0.437 129 Q N -0.882 118.754 119.800 -0.274 0.000 2.269 129 Q HA 0.007 4.348 4.340 0.002 0.000 0.201 129 Q C 0.257 176.227 176.000 -0.050 0.000 0.946 129 Q CA 0.497 56.270 55.803 -0.050 0.000 0.877 129 Q CB 0.193 28.915 28.738 -0.027 0.000 0.963 129 Q HN 0.349 nan 8.270 nan 0.000 0.472 130 T N 4.081 118.547 114.554 -0.147 0.000 2.761 130 T HA 0.205 4.556 4.350 0.002 0.000 0.296 130 T C -2.288 172.350 174.700 -0.104 0.000 0.934 130 T CA -1.146 60.871 62.100 -0.138 0.000 1.091 130 T CB 1.016 69.757 68.868 -0.211 0.000 0.896 130 T HN 0.081 nan 8.240 nan 0.000 0.515 131 P HA 0.297 nan 4.420 nan 0.000 0.279 131 P C -0.481 176.845 177.300 0.043 0.000 1.252 131 P CA -0.838 62.277 63.100 0.025 0.000 0.811 131 P CB 0.585 32.300 31.700 0.026 0.000 1.035 132 F N 2.083 122.000 119.950 -0.055 0.000 2.484 132 F HA 0.091 4.619 4.527 0.002 0.000 0.360 132 F C 1.698 177.484 175.800 -0.023 0.000 1.101 132 F CA 0.011 57.977 58.000 -0.057 0.000 1.251 132 F CB 0.470 39.454 39.000 -0.026 0.000 1.132 132 F HN 0.376 nan 8.300 nan 0.000 0.570 133 S N 3.727 119.065 115.700 -0.602 0.000 2.399 133 S HA 0.004 4.475 4.470 0.002 0.000 0.231 133 S C 1.810 176.018 174.600 -0.653 0.000 1.022 133 S CA 0.778 58.687 58.200 -0.485 0.000 0.983 133 S CB -1.190 61.886 63.200 -0.207 0.000 0.803 133 S HN 1.966 nan 8.310 nan 0.000 0.480 134 G N 0.996 108.936 108.800 -1.434 0.000 2.168 134 G HA2 -0.284 3.677 3.960 0.002 0.000 0.263 134 G HA3 -0.284 3.677 3.960 0.002 0.000 0.263 134 G C -0.185 174.530 174.900 -0.307 0.000 0.977 134 G CA 0.423 45.061 45.100 -0.770 0.000 0.659 134 G HN 0.669 nan 8.290 nan 0.000 0.533 135 E N -0.062 119.998 120.200 -0.233 0.000 2.398 135 E HA 0.282 4.633 4.350 0.002 0.000 0.263 135 E C 1.242 177.789 176.600 -0.088 0.000 1.046 135 E CA 0.113 56.443 56.400 -0.117 0.000 0.908 135 E CB 0.734 30.361 29.700 -0.122 0.000 0.963 135 E HN 0.437 nan 8.360 nan 0.000 0.431 136 E N 3.029 123.178 120.200 -0.085 0.000 2.065 136 E HA -0.311 4.041 4.350 0.002 0.000 0.201 136 E C 2.045 178.618 176.600 -0.046 0.000 1.016 136 E CA 1.842 58.216 56.400 -0.044 0.000 0.818 136 E CB 0.072 29.745 29.700 -0.045 0.000 0.749 136 E HN 0.503 nan 8.360 nan 0.000 0.453 137 R N -0.640 119.774 120.500 -0.144 0.000 2.092 137 R HA -0.154 4.187 4.340 0.002 0.000 0.231 137 R C 1.875 178.154 176.300 -0.036 0.000 1.119 137 R CA 1.944 57.967 56.100 -0.129 0.000 0.970 137 R CB -0.770 29.409 30.300 -0.200 0.000 0.864 137 R HN 0.402 nan 8.270 nan 0.000 0.440 138 H N 0.509 119.648 119.070 0.114 0.000 2.363 138 H HA -0.000 4.557 4.556 0.002 0.000 0.301 138 H C 2.276 177.756 175.328 0.253 0.000 1.074 138 H CA 1.213 57.389 56.048 0.213 0.000 1.354 138 H CB 0.155 30.125 29.762 0.345 0.000 1.397 138 H HN -0.057 nan 8.280 nan 0.000 0.516 139 V N 1.023 121.160 119.914 0.372 0.000 2.332 139 V HA -0.293 3.828 4.120 0.002 0.000 0.248 139 V C 2.475 178.657 176.094 0.148 0.000 1.055 139 V CA 2.076 64.542 62.300 0.277 0.000 1.038 139 V CB -0.492 31.460 31.823 0.215 0.000 0.651 139 V HN 0.364 nan 8.190 nan 0.000 0.450 140 R N -0.039 120.524 120.500 0.106 0.000 2.081 140 R HA -0.174 4.167 4.340 0.002 0.000 0.235 140 R C 2.556 178.897 176.300 0.068 0.000 1.131 140 R CA 1.750 57.890 56.100 0.066 0.000 0.960 140 R CB -0.157 30.167 30.300 0.039 0.000 0.856 140 R HN 0.431 nan 8.270 nan 0.000 0.436 141 R N -0.058 120.496 120.500 0.090 0.000 2.092 141 R HA -0.031 4.310 4.340 0.002 0.000 0.231 141 R C 2.314 178.656 176.300 0.070 0.000 1.119 141 R CA 1.501 57.649 56.100 0.081 0.000 0.970 141 R CB -0.256 30.105 30.300 0.103 0.000 0.864 141 R HN 0.279 nan 8.270 nan 0.000 0.440 142 I N 0.544 121.161 120.570 0.078 0.000 2.286 142 I HA -0.235 3.936 4.170 0.002 0.000 0.248 142 I C 2.416 178.548 176.117 0.025 0.000 1.115 142 I CA 1.138 62.457 61.300 0.032 0.000 1.392 142 I CB -0.165 37.826 38.000 -0.016 0.000 1.065 142 I HN 0.125 nan 8.210 nan 0.000 0.418 143 E N 1.678 121.901 120.200 0.038 0.000 2.110 143 E HA -0.220 4.131 4.350 0.002 0.000 0.193 143 E C 2.004 178.621 176.600 0.028 0.000 0.988 143 E CA 1.590 58.008 56.400 0.030 0.000 0.804 143 E CB -0.074 29.647 29.700 0.035 0.000 0.745 143 E HN 0.298 nan 8.360 nan 0.000 0.458 144 K N -0.153 120.267 120.400 0.034 0.000 2.148 144 K HA -0.058 4.263 4.320 0.002 0.000 0.204 144 K C 2.191 178.811 176.600 0.034 0.000 1.050 144 K CA 1.347 57.653 56.287 0.032 0.000 0.942 144 K CB -0.187 32.334 32.500 0.034 0.000 0.724 144 K HN 0.241 nan 8.250 nan 0.000 0.446 145 I N 0.647 121.237 120.570 0.034 0.000 2.226 145 I HA -0.281 3.890 4.170 0.002 0.000 0.245 145 I C 2.664 178.801 176.117 0.033 0.000 1.100 145 I CA 1.088 62.408 61.300 0.034 0.000 1.374 145 I CB -0.257 37.759 38.000 0.027 0.000 1.057 145 I HN 0.155 nan 8.210 nan 0.000 0.413 146 R N 1.227 121.742 120.500 0.024 0.000 2.096 146 R HA -0.185 4.156 4.340 0.002 0.000 0.235 146 R C 2.351 178.666 176.300 0.026 0.000 1.127 146 R CA 1.614 57.727 56.100 0.021 0.000 0.968 146 R CB -0.216 30.091 30.300 0.013 0.000 0.861 146 R HN 0.380 nan 8.270 nan 0.000 0.440 147 A N 0.988 123.823 122.820 0.025 0.000 1.933 147 A HA -0.127 4.194 4.320 0.002 0.000 0.218 147 A C 2.122 179.723 177.584 0.029 0.000 1.175 147 A CA 1.219 53.268 52.037 0.020 0.000 0.628 147 A CB -0.410 18.599 19.000 0.016 0.000 0.814 147 A HN 0.328 nan 8.150 nan 0.000 0.444 148 I N -0.329 120.273 120.570 0.052 0.000 2.226 148 I HA -0.279 3.892 4.170 0.002 0.000 0.245 148 I C 2.479 178.688 176.117 0.154 0.000 1.100 148 I CA 1.644 63.004 61.300 0.101 0.000 1.374 148 I CB -0.507 37.557 38.000 0.106 0.000 1.057 148 I HN 0.426 nan 8.210 nan 0.000 0.413 149 E N 1.052 121.313 120.200 0.102 0.000 2.058 149 E HA -0.255 4.097 4.350 0.002 0.000 0.194 149 E C 2.364 179.014 176.600 0.083 0.000 0.997 149 E CA 1.467 57.925 56.400 0.097 0.000 0.801 149 E CB -0.268 29.464 29.700 0.053 0.000 0.746 149 E HN 0.543 nan 8.360 nan 0.000 0.450 150 A N 1.466 124.312 122.820 0.042 0.000 1.933 150 A HA -0.200 4.121 4.320 0.002 0.000 0.218 150 A C 2.316 179.891 177.584 -0.015 0.000 1.175 150 A CA 1.860 53.906 52.037 0.015 0.000 0.628 150 A CB -0.642 18.360 19.000 0.004 0.000 0.814 150 A HN 0.335 nan 8.150 nan 0.000 0.444 151 S N -0.932 114.735 115.700 -0.055 0.000 2.447 151 S HA -0.170 4.301 4.470 0.002 0.000 0.233 151 S C 1.260 175.665 174.600 -0.324 0.000 1.006 151 S CA 1.496 59.581 58.200 -0.193 0.000 0.957 151 S CB -0.628 62.415 63.200 -0.261 0.000 0.773 151 S HN 0.740 nan 8.310 nan 0.000 0.507 152 H N 0.598 119.670 119.070 0.005 0.000 2.672 152 H HA 0.660 5.217 4.556 0.002 0.000 0.277 152 H C 1.027 176.357 175.328 0.003 0.000 1.074 152 H CA 0.121 56.172 56.048 0.004 0.000 1.173 152 H CB 0.387 30.153 29.762 0.006 0.000 1.558 152 H HN 0.561 nan 8.280 nan 0.000 0.539 153 A N 0.000 122.864 122.820 0.074 0.000 2.254 153 A HA 0.000 4.321 4.320 0.002 0.000 0.244 153 A CA 0.000 52.065 52.037 0.047 0.000 0.836 153 A CB 0.000 19.017 19.000 0.029 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486