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 3m39_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDIHI RLFKSHPETL EKHDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTELT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFESEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.067 176.094 -0.045 0.000 1.182 1 V CA 0.000 62.310 62.300 0.016 0.000 1.235 1 V CB 0.000 31.843 31.823 0.033 0.000 1.184 2 L N 4.096 125.265 121.223 -0.089 0.000 2.350 2 L HA 0.655 4.808 4.340 -0.311 0.000 0.275 2 L C 0.826 177.596 176.870 -0.167 0.000 1.099 2 L CA 0.763 55.395 54.840 -0.347 0.000 0.808 2 L CB 1.807 43.202 42.059 -1.107 0.000 1.149 2 L HN 0.907 nan 8.230 nan 0.000 0.442 3 S N 0.885 116.496 115.700 -0.148 0.000 2.624 3 S HA 0.138 4.421 4.470 -0.311 0.000 0.263 3 S C 1.021 175.648 174.600 0.046 0.000 1.287 3 S CA -0.263 57.922 58.200 -0.024 0.000 0.990 3 S CB 0.837 64.018 63.200 -0.032 0.000 0.950 3 S HN 0.627 nan 8.310 nan 0.000 0.561 4 E N 1.444 121.717 120.200 0.121 0.000 2.085 4 E HA -0.056 4.107 4.350 -0.311 0.000 0.194 4 E C 2.077 178.758 176.600 0.136 0.000 0.994 4 E CA 2.090 58.597 56.400 0.179 0.000 0.801 4 E CB -1.247 28.522 29.700 0.114 0.000 0.743 4 E HN 0.849 nan 8.360 nan 0.000 0.453 5 G N 0.062 108.899 108.800 0.061 0.000 2.422 5 G HA2 -0.282 3.491 3.960 -0.311 0.000 0.218 5 G HA3 -0.282 3.491 3.960 -0.311 0.000 0.218 5 G C 1.477 176.389 174.900 0.020 0.000 1.146 5 G CA 0.882 46.005 45.100 0.037 0.000 0.769 5 G HN 0.373 nan 8.290 nan 0.000 0.547 6 E N -0.519 119.651 120.200 -0.050 0.000 2.107 6 E HA -0.085 4.078 4.350 -0.311 0.000 0.191 6 E C 2.173 178.708 176.600 -0.109 0.000 0.982 6 E CA 0.529 56.848 56.400 -0.134 0.000 0.809 6 E CB -0.176 29.362 29.700 -0.270 0.000 0.756 6 E HN 0.713 nan 8.360 nan 0.000 0.459 7 W N 1.604 122.922 121.300 0.029 0.000 2.363 7 W HA -0.167 4.273 4.660 -0.367 0.000 0.296 7 W C 2.355 178.902 176.519 0.047 0.000 1.212 7 W CA 0.630 57.993 57.345 0.030 0.000 1.260 7 W CB 0.022 29.491 29.460 0.014 0.000 1.131 7 W HN 0.108 nan 8.180 nan 0.000 0.530 8 Q N 0.136 120.092 119.800 0.260 0.000 2.167 8 Q HA -0.157 3.996 4.340 -0.311 0.000 0.202 8 Q C 2.138 178.251 176.000 0.188 0.000 0.970 8 Q CA 1.173 57.091 55.803 0.192 0.000 0.855 8 Q CB -0.508 28.304 28.738 0.124 0.000 0.911 8 Q HN 0.420 nan 8.270 nan 0.000 0.438 9 L N -0.199 121.114 121.223 0.150 0.000 2.093 9 L HA -0.158 3.995 4.340 -0.311 0.000 0.208 9 L C 2.298 179.319 176.870 0.251 0.000 1.085 9 L CA 0.624 55.566 54.840 0.171 0.000 0.755 9 L CB -0.353 41.765 42.059 0.097 0.000 0.904 9 L HN 0.069 nan 8.230 nan 0.000 0.435 10 V N 0.075 120.128 119.914 0.232 0.000 2.307 10 V HA -0.267 3.666 4.120 -0.311 0.000 0.245 10 V C 2.305 178.577 176.094 0.298 0.000 1.045 10 V CA 1.605 64.069 62.300 0.273 0.000 1.024 10 V CB -0.318 31.669 31.823 0.272 0.000 0.651 10 V HN 0.353 nan 8.190 nan 0.000 0.449 11 L N -0.677 120.713 121.223 0.279 0.000 2.217 11 L HA -0.135 4.018 4.340 -0.311 0.000 0.211 11 L C 2.527 179.537 176.870 0.233 0.000 1.107 11 L CA 1.530 56.516 54.840 0.242 0.000 0.783 11 L CB -0.774 41.392 42.059 0.179 0.000 0.919 11 L HN 0.465 nan 8.230 nan 0.000 0.442 12 H N 0.473 119.629 119.070 0.143 0.000 2.353 12 H HA -0.157 4.212 4.556 -0.311 0.000 0.300 12 H C 2.102 177.470 175.328 0.067 0.000 1.090 12 H CA 2.100 58.205 56.048 0.094 0.000 1.327 12 H CB 0.061 29.874 29.762 0.085 0.000 1.383 12 H HN 0.165 nan 8.280 nan 0.000 0.508 13 V N -1.578 118.383 119.914 0.079 0.000 2.871 13 V HA -0.110 3.823 4.120 -0.311 0.000 0.256 13 V C 2.186 178.182 176.094 -0.163 0.000 1.082 13 V CA 1.362 63.607 62.300 -0.091 0.000 1.105 13 V CB -0.778 31.105 31.823 0.100 0.000 0.713 13 V HN 0.597 nan 8.190 nan 0.000 0.473 14 W N 1.021 122.229 121.300 -0.153 0.000 2.402 14 W HA -0.072 4.509 4.660 -0.132 0.000 0.286 14 W C 2.404 178.789 176.519 -0.222 0.000 1.221 14 W CA 1.848 59.089 57.345 -0.173 0.000 1.257 14 W CB -0.092 29.317 29.460 -0.086 0.000 1.120 14 W HN 0.462 nan 8.180 nan 0.000 0.551 15 A N 0.675 123.430 122.820 -0.109 0.000 1.972 15 A HA -0.205 3.928 4.320 -0.311 0.000 0.219 15 A C 1.870 179.245 177.584 -0.348 0.000 1.169 15 A CA 1.477 53.403 52.037 -0.185 0.000 0.635 15 A CB -0.489 18.432 19.000 -0.131 0.000 0.810 15 A HN 0.037 nan 8.150 nan 0.000 0.446 16 K N -0.217 119.887 120.400 -0.493 0.000 2.155 16 K HA 0.032 4.166 4.320 -0.311 0.000 0.203 16 K C 1.820 178.012 176.600 -0.680 0.000 1.052 16 K CA 1.040 56.961 56.287 -0.609 0.000 0.948 16 K CB -1.118 30.804 32.500 -0.964 0.000 0.728 16 K HN 0.334 nan 8.250 nan 0.000 0.448 17 V N 1.776 121.151 119.914 -0.898 0.000 2.407 17 V HA -0.184 3.749 4.120 -0.311 0.000 0.248 17 V C 1.826 177.355 176.094 -0.940 0.000 1.055 17 V CA 1.607 63.111 62.300 -1.327 0.000 1.049 17 V CB -0.424 30.371 31.823 -1.714 0.000 0.662 17 V HN 0.374 nan 8.190 nan 0.000 0.455 18 E N -0.028 119.773 120.200 -0.665 0.000 2.482 18 E HA -0.006 4.157 4.350 -0.311 0.000 0.196 18 E C 2.143 178.603 176.600 -0.233 0.000 1.047 18 E CA 0.710 56.887 56.400 -0.372 0.000 0.869 18 E CB -0.105 29.458 29.700 -0.229 0.000 0.836 18 E HN 0.620 nan 8.360 nan 0.000 0.520 19 A N 1.322 123.998 122.820 -0.240 0.000 2.014 19 A HA -0.112 4.021 4.320 -0.311 0.000 0.218 19 A C 1.060 178.602 177.584 -0.071 0.000 1.163 19 A CA 1.031 52.995 52.037 -0.123 0.000 0.652 19 A CB 0.325 19.270 19.000 -0.092 0.000 0.808 19 A HN 0.099 nan 8.150 nan 0.000 0.449 20 D N -1.348 119.004 120.400 -0.080 0.000 2.978 20 D HA 0.289 4.742 4.640 -0.311 0.000 0.268 20 D C 0.671 176.990 176.300 0.031 0.000 1.252 20 D CA -0.201 53.815 54.000 0.026 0.000 0.771 20 D CB 0.229 41.100 40.800 0.119 0.000 1.361 20 D HN -0.107 nan 8.370 nan 0.000 0.558 21 V N 1.269 121.132 119.914 -0.085 0.000 2.343 21 V HA -0.187 3.746 4.120 -0.311 0.000 0.247 21 V C 2.623 178.714 176.094 -0.006 0.000 1.051 21 V CA 2.186 64.423 62.300 -0.106 0.000 1.036 21 V CB -0.744 31.022 31.823 -0.094 0.000 0.654 21 V HN 0.536 nan 8.190 nan 0.000 0.451 22 A N 0.694 123.518 122.820 0.006 0.000 1.877 22 A HA -0.103 4.031 4.320 -0.311 0.000 0.216 22 A C 2.435 180.028 177.584 0.015 0.000 1.186 22 A CA 2.047 54.092 52.037 0.013 0.000 0.620 22 A CB -1.262 17.743 19.000 0.008 0.000 0.822 22 A HN 0.528 nan 8.150 nan 0.000 0.443 23 G N -1.576 107.235 108.800 0.018 0.000 2.402 23 G HA2 -0.214 3.559 3.960 -0.311 0.000 0.216 23 G HA3 -0.214 3.559 3.960 -0.311 0.000 0.216 23 G C 1.490 176.343 174.900 -0.078 0.000 1.162 23 G CA 0.984 46.063 45.100 -0.034 0.000 0.777 23 G HN 0.724 nan 8.290 nan 0.000 0.539 24 H N 0.525 119.529 119.070 -0.110 0.000 2.353 24 H HA -0.091 4.278 4.556 -0.311 0.000 0.300 24 H C 2.938 178.195 175.328 -0.119 0.000 1.090 24 H CA 1.208 57.174 56.048 -0.136 0.000 1.327 24 H CB -0.335 29.306 29.762 -0.201 0.000 1.383 24 H HN 0.406 nan 8.280 nan 0.000 0.508 25 G N 0.606 109.425 108.800 0.033 0.000 2.418 25 G HA2 -0.253 3.520 3.960 -0.311 0.000 0.217 25 G HA3 -0.253 3.520 3.960 -0.311 0.000 0.217 25 G C 1.607 176.528 174.900 0.036 0.000 1.158 25 G CA 0.541 45.645 45.100 0.007 0.000 0.771 25 G HN 0.426 nan 8.290 nan 0.000 0.545 26 Q N 0.209 120.017 119.800 0.013 0.000 2.030 26 Q HA -0.122 4.031 4.340 -0.311 0.000 0.204 26 Q C 2.255 178.220 176.000 -0.059 0.000 0.986 26 Q CA 1.513 57.308 55.803 -0.014 0.000 0.843 26 Q CB -0.176 28.538 28.738 -0.040 0.000 0.904 26 Q HN 0.316 nan 8.270 nan 0.000 0.420 27 D N 0.472 120.816 120.400 -0.093 0.000 2.144 27 D HA -0.113 4.340 4.640 -0.311 0.000 0.199 27 D C 1.825 178.057 176.300 -0.114 0.000 0.984 27 D CA 0.935 54.869 54.000 -0.110 0.000 0.834 27 D CB -0.108 40.599 40.800 -0.155 0.000 0.955 27 D HN 0.255 nan 8.370 nan 0.000 0.465 28 I N 0.018 120.506 120.570 -0.138 0.000 2.252 28 I HA -0.239 3.744 4.170 -0.311 0.000 0.245 28 I C 2.084 178.009 176.117 -0.320 0.000 1.102 28 I CA 1.070 62.259 61.300 -0.185 0.000 1.385 28 I CB -0.165 37.722 38.000 -0.189 0.000 1.064 28 I HN 0.047 nan 8.210 nan 0.000 0.414 29 H N 0.317 119.160 119.070 -0.378 0.000 2.357 29 H HA -0.077 4.302 4.556 -0.295 0.000 0.301 29 H C 2.282 177.096 175.328 -0.857 0.000 1.082 29 H CA 1.616 57.154 56.048 -0.849 0.000 1.342 29 H CB 0.035 29.283 29.762 -0.857 0.000 1.389 29 H HN 0.218 nan 8.280 nan 0.000 0.511 30 I N 0.147 120.559 120.570 -0.263 0.000 2.226 30 I HA -0.257 3.726 4.170 -0.311 0.000 0.245 30 I C 2.574 178.632 176.117 -0.098 0.000 1.100 30 I CA 1.061 62.297 61.300 -0.107 0.000 1.374 30 I CB -0.086 37.884 38.000 -0.050 0.000 1.057 30 I HN 0.123 nan 8.210 nan 0.000 0.413 31 R N 1.382 121.805 120.500 -0.128 0.000 2.073 31 R HA -0.173 3.980 4.340 -0.311 0.000 0.234 31 R C 2.139 178.365 176.300 -0.122 0.000 1.134 31 R CA 1.660 57.688 56.100 -0.120 0.000 0.952 31 R CB -0.987 29.262 30.300 -0.086 0.000 0.850 31 R HN 0.233 nan 8.270 nan 0.000 0.433 32 L N -0.202 120.932 121.223 -0.148 0.000 2.042 32 L HA -0.078 4.075 4.340 -0.311 0.000 0.210 32 L C 1.793 178.692 176.870 0.049 0.000 1.076 32 L CA 1.811 56.611 54.840 -0.066 0.000 0.749 32 L CB -0.659 41.311 42.059 -0.149 0.000 0.893 32 L HN 0.158 nan 8.230 nan 0.000 0.432 33 F N -0.150 119.782 119.950 -0.031 0.000 2.456 33 F HA -0.025 4.321 4.527 -0.300 0.000 0.298 33 F C 2.288 178.042 175.800 -0.075 0.000 1.104 33 F CA 0.723 58.695 58.000 -0.046 0.000 1.435 33 F CB -0.839 38.131 39.000 -0.050 0.000 1.078 33 F HN 0.156 nan 8.300 nan 0.000 0.546 34 K N -0.664 119.780 120.400 0.074 0.000 2.098 34 K HA -0.004 4.129 4.320 -0.311 0.000 0.203 34 K C 2.227 178.748 176.600 -0.130 0.000 1.051 34 K CA 1.158 57.428 56.287 -0.028 0.000 0.957 34 K CB -0.285 32.185 32.500 -0.051 0.000 0.738 34 K HN -0.018 nan 8.250 nan 0.000 0.447 35 S N 0.043 115.614 115.700 -0.215 0.000 2.387 35 S HA -0.058 4.225 4.470 -0.311 0.000 0.226 35 S C 0.044 174.186 174.600 -0.764 0.000 1.026 35 S CA 0.991 58.899 58.200 -0.485 0.000 0.972 35 S CB -0.031 62.842 63.200 -0.545 0.000 0.814 35 S HN 0.339 nan 8.310 nan 0.000 0.477 36 H N -0.842 118.110 119.070 -0.196 0.000 2.651 36 H HA 0.273 4.641 4.556 -0.313 0.000 0.252 36 H C -2.362 172.892 175.328 -0.124 0.000 1.365 36 H CA -1.373 54.504 56.048 -0.286 0.000 1.539 36 H CB 1.235 30.631 29.762 -0.611 0.000 1.621 36 H HN 0.067 nan 8.280 nan 0.000 0.526 37 P HA -0.204 nan 4.420 nan 0.000 0.222 37 P C 1.357 178.675 177.300 0.029 0.000 1.147 37 P CA 1.079 64.187 63.100 0.013 0.000 0.790 37 P CB 0.366 32.060 31.700 -0.010 0.000 0.780 38 E N -1.191 119.038 120.200 0.048 0.000 2.160 38 E HA -0.207 3.956 4.350 -0.311 0.000 0.195 38 E C 1.732 178.372 176.600 0.067 0.000 0.991 38 E CA 1.492 57.950 56.400 0.095 0.000 0.810 38 E CB -1.461 28.352 29.700 0.189 0.000 0.742 38 E HN 0.105 nan 8.360 nan 0.000 0.466 39 T N 0.509 115.041 114.554 -0.036 0.000 2.995 39 T HA -0.035 4.128 4.350 -0.311 0.000 0.269 39 T C 1.578 176.440 174.700 0.269 0.000 1.091 39 T CA 0.613 62.717 62.100 0.005 0.000 1.128 39 T CB -0.152 68.719 68.868 0.004 0.000 0.891 39 T HN 0.182 nan 8.240 nan 0.000 0.492 40 L N 0.842 122.100 121.223 0.059 0.000 2.313 40 L HA 0.185 4.338 4.340 -0.311 0.000 0.214 40 L C 2.166 178.968 176.870 -0.113 0.000 1.119 40 L CA 1.517 56.127 54.840 -0.384 0.000 0.809 40 L CB -0.354 41.240 42.059 -0.774 0.000 0.933 40 L HN 0.188 nan 8.230 nan 0.000 0.449 41 E N -0.226 119.988 120.200 0.023 0.000 2.106 41 E HA -0.188 3.975 4.350 -0.311 0.000 0.192 41 E C 1.834 178.500 176.600 0.111 0.000 0.984 41 E CA 0.819 57.252 56.400 0.056 0.000 0.806 41 E CB -0.108 29.642 29.700 0.083 0.000 0.750 41 E HN 0.503 nan 8.360 nan 0.000 0.458 42 K N 0.696 121.220 120.400 0.207 0.000 2.103 42 K HA -0.112 4.021 4.320 -0.311 0.000 0.207 42 K C 0.748 177.423 176.600 0.125 0.000 1.048 42 K CA 0.897 57.312 56.287 0.214 0.000 0.930 42 K CB -0.337 32.374 32.500 0.353 0.000 0.716 42 K HN 0.264 nan 8.250 nan 0.000 0.444 43 H N 1.346 120.477 119.070 0.102 0.000 2.768 43 H HA 0.020 4.386 4.556 -0.318 0.000 0.219 43 H C 0.955 176.246 175.328 -0.062 0.000 1.898 43 H CA -0.133 55.955 56.048 0.065 0.000 1.313 43 H CB -0.252 29.661 29.762 0.251 0.000 1.701 43 H HN 0.176 nan 8.280 nan 0.000 0.534 44 D N 1.463 121.862 120.400 -0.001 0.000 2.228 44 D HA -0.214 4.240 4.640 -0.311 0.000 0.203 44 D C 2.031 178.255 176.300 -0.125 0.000 0.988 44 D CA 0.837 54.809 54.000 -0.045 0.000 0.864 44 D CB 0.338 41.114 40.800 -0.040 0.000 0.928 44 D HN 0.522 nan 8.370 nan 0.000 0.469 45 R N -0.977 119.347 120.500 -0.294 0.000 2.299 45 R HA -0.014 4.139 4.340 -0.311 0.000 0.197 45 R C 0.747 176.699 176.300 -0.580 0.000 0.971 45 R CA 0.810 56.614 56.100 -0.492 0.000 1.030 45 R CB -0.290 29.584 30.300 -0.710 0.000 0.932 45 R HN 0.069 nan 8.270 nan 0.000 0.477 46 F N -0.097 119.866 119.950 0.021 0.000 2.729 46 F HA 0.326 4.667 4.527 -0.311 0.000 0.315 46 F C 1.428 177.174 175.800 -0.090 0.000 1.102 46 F CA -0.754 57.241 58.000 -0.008 0.000 1.204 46 F CB 0.499 39.446 39.000 -0.088 0.000 1.052 46 F HN 0.010 nan 8.300 nan 0.000 0.551 47 K N 1.125 121.563 120.400 0.064 0.000 2.286 47 K HA -0.233 3.900 4.320 -0.311 0.000 0.203 47 K C 1.816 178.426 176.600 0.017 0.000 1.045 47 K CA 2.214 58.494 56.287 -0.012 0.000 0.935 47 K CB -0.456 32.045 32.500 0.002 0.000 0.737 47 K HN 0.476 nan 8.250 nan 0.000 0.460 48 H N -0.320 118.728 119.070 -0.036 0.000 2.575 48 H HA 0.118 4.487 4.556 -0.311 0.000 0.267 48 H C -0.194 175.130 175.328 -0.007 0.000 0.966 48 H CA -0.429 55.606 56.048 -0.022 0.000 1.165 48 H CB 0.053 29.807 29.762 -0.014 0.000 1.433 48 H HN 0.033 nan 8.280 nan 0.000 0.544 49 L N 2.215 123.063 121.223 -0.625 0.000 2.410 49 L HA 0.100 4.253 4.340 -0.311 0.000 0.273 49 L C 0.947 177.693 176.870 -0.207 0.000 1.144 49 L CA 0.257 54.819 54.840 -0.464 0.000 0.863 49 L CB 1.425 43.304 42.059 -0.300 0.000 1.140 49 L HN 0.113 nan 8.230 nan 0.000 0.463 50 K N 0.996 121.311 120.400 -0.141 0.000 2.313 50 K HA 0.123 4.256 4.320 -0.311 0.000 0.197 50 K C 0.774 177.345 176.600 -0.049 0.000 1.061 50 K CA 0.357 56.599 56.287 -0.074 0.000 0.980 50 K CB 0.382 32.855 32.500 -0.046 0.000 0.888 50 K HN 0.615 nan 8.250 nan 0.000 0.502 51 T N -0.825 113.701 114.554 -0.047 0.000 2.916 51 T HA 0.174 4.337 4.350 -0.311 0.000 0.292 51 T C 0.813 175.500 174.700 -0.022 0.000 1.064 51 T CA -0.620 61.463 62.100 -0.028 0.000 1.011 51 T CB 1.730 70.584 68.868 -0.024 0.000 1.152 51 T HN 0.190 nan 8.240 nan 0.000 0.510 52 E N 1.575 121.766 120.200 -0.014 0.000 2.077 52 E HA -0.098 4.066 4.350 -0.311 0.000 0.193 52 E C 1.971 178.559 176.600 -0.021 0.000 0.989 52 E CA 1.618 58.010 56.400 -0.013 0.000 0.800 52 E CB -0.376 29.314 29.700 -0.017 0.000 0.746 52 E HN 0.668 nan 8.360 nan 0.000 0.452 53 A N 1.055 123.862 122.820 -0.022 0.000 1.902 53 A HA -0.223 3.910 4.320 -0.311 0.000 0.217 53 A C 1.994 179.565 177.584 -0.022 0.000 1.181 53 A CA 1.691 53.716 52.037 -0.021 0.000 0.623 53 A CB -0.539 18.451 19.000 -0.017 0.000 0.818 53 A HN 0.394 nan 8.150 nan 0.000 0.443 54 E N -0.790 119.394 120.200 -0.027 0.000 2.106 54 E HA -0.164 3.999 4.350 -0.311 0.000 0.192 54 E C 2.081 178.658 176.600 -0.039 0.000 0.984 54 E CA 1.279 57.659 56.400 -0.033 0.000 0.806 54 E CB -0.245 29.422 29.700 -0.055 0.000 0.750 54 E HN 0.668 nan 8.360 nan 0.000 0.458 55 M N 0.581 120.156 119.600 -0.041 0.000 2.086 55 M HA -0.183 4.110 4.480 -0.311 0.000 0.261 55 M C 2.158 178.428 176.300 -0.050 0.000 1.067 55 M CA 1.446 56.720 55.300 -0.043 0.000 1.116 55 M CB -0.123 32.475 32.600 -0.004 0.000 1.348 55 M HN -0.075 nan 8.290 nan 0.000 0.407 56 K N 0.079 120.457 120.400 -0.037 0.000 2.147 56 K HA -0.071 4.063 4.320 -0.311 0.000 0.205 56 K C 1.815 178.399 176.600 -0.026 0.000 1.049 56 K CA 1.434 57.700 56.287 -0.035 0.000 0.936 56 K CB -0.206 32.274 32.500 -0.032 0.000 0.722 56 K HN 0.309 nan 8.250 nan 0.000 0.446 57 A N 1.056 123.865 122.820 -0.018 0.000 2.208 57 A HA -0.008 4.125 4.320 -0.311 0.000 0.209 57 A C 1.086 178.676 177.584 0.009 0.000 1.161 57 A CA 0.127 52.161 52.037 -0.003 0.000 0.782 57 A CB 0.061 19.062 19.000 0.002 0.000 0.816 57 A HN 0.115 nan 8.150 nan 0.000 0.477 58 S N 0.131 115.831 115.700 -0.000 0.000 2.414 58 S HA 0.195 4.478 4.470 -0.311 0.000 0.290 58 S C 0.868 175.481 174.600 0.022 0.000 1.160 58 S CA -0.245 57.969 58.200 0.024 0.000 1.069 58 S CB 0.429 63.629 63.200 0.001 0.000 1.012 58 S HN 0.472 nan 8.310 nan 0.000 0.510 59 E N 3.231 123.459 120.200 0.048 0.000 2.204 59 E HA -0.112 4.051 4.350 -0.311 0.000 0.194 59 E C 1.379 178.024 176.600 0.075 0.000 0.989 59 E CA 1.149 57.578 56.400 0.048 0.000 0.824 59 E CB 0.054 29.784 29.700 0.050 0.000 0.756 59 E HN 0.792 nan 8.360 nan 0.000 0.477 60 D N -0.407 120.069 120.400 0.128 0.000 2.149 60 D HA -0.140 4.313 4.640 -0.311 0.000 0.201 60 D C 1.795 178.205 176.300 0.184 0.000 0.972 60 D CA 0.579 54.713 54.000 0.224 0.000 0.835 60 D CB -0.077 40.938 40.800 0.359 0.000 0.966 60 D HN 0.228 nan 8.370 nan 0.000 0.476 61 L N 0.575 121.745 121.223 -0.088 0.000 2.109 61 L HA -0.045 4.108 4.340 -0.311 0.000 0.207 61 L C 2.068 178.826 176.870 -0.187 0.000 1.086 61 L CA 1.501 55.989 54.840 -0.588 0.000 0.760 61 L CB -0.741 40.807 42.059 -0.852 0.000 0.910 61 L HN 0.042 nan 8.230 nan 0.000 0.437 62 K N 0.775 121.132 120.400 -0.071 0.000 2.026 62 K HA -0.216 3.917 4.320 -0.311 0.000 0.208 62 K C 2.227 178.852 176.600 0.040 0.000 1.048 62 K CA 2.024 58.304 56.287 -0.011 0.000 0.929 62 K CB -0.037 32.463 32.500 0.000 0.000 0.713 62 K HN 0.480 nan 8.250 nan 0.000 0.439 63 K N -0.568 119.877 120.400 0.076 0.000 2.057 63 K HA -0.242 3.891 4.320 -0.311 0.000 0.206 63 K C 2.124 178.813 176.600 0.149 0.000 1.050 63 K CA 1.844 58.195 56.287 0.105 0.000 0.935 63 K CB -0.711 31.861 32.500 0.119 0.000 0.715 63 K HN 0.271 nan 8.250 nan 0.000 0.439 64 H N 1.330 120.463 119.070 0.105 0.000 2.319 64 H HA -0.080 4.295 4.556 -0.301 0.000 0.297 64 H C 2.143 177.581 175.328 0.184 0.000 1.097 64 H CA 2.468 58.611 56.048 0.158 0.000 1.285 64 H CB -0.670 29.205 29.762 0.188 0.000 1.368 64 H HN 0.406 nan 8.280 nan 0.000 0.495 65 G N -0.422 108.393 108.800 0.024 0.000 2.422 65 G HA2 -0.180 3.594 3.960 -0.311 0.000 0.218 65 G HA3 -0.180 3.594 3.960 -0.311 0.000 0.218 65 G C 1.851 176.757 174.900 0.010 0.000 1.140 65 G CA 0.944 46.088 45.100 0.073 0.000 0.775 65 G HN 0.405 nan 8.290 nan 0.000 0.545 66 V N 0.874 120.804 119.914 0.026 0.000 2.427 66 V HA -0.149 3.785 4.120 -0.311 0.000 0.248 66 V C 3.123 179.236 176.094 0.032 0.000 1.051 66 V CA 2.240 64.557 62.300 0.028 0.000 1.048 66 V CB -0.737 31.106 31.823 0.034 0.000 0.666 66 V HN 0.361 nan 8.190 nan 0.000 0.456 67 T N -0.251 114.324 114.554 0.034 0.000 2.708 67 T HA -0.209 3.955 4.350 -0.311 0.000 0.266 67 T C 1.806 176.525 174.700 0.032 0.000 1.037 67 T CA 1.775 63.904 62.100 0.049 0.000 1.146 67 T CB -0.212 68.710 68.868 0.090 0.000 0.865 67 T HN 0.598 nan 8.240 nan 0.000 0.435 68 E N 0.471 120.655 120.200 -0.027 0.000 2.047 68 E HA -0.068 4.095 4.350 -0.311 0.000 0.191 68 E C 2.141 178.752 176.600 0.018 0.000 0.987 68 E CA 0.843 57.240 56.400 -0.006 0.000 0.799 68 E CB -0.208 29.459 29.700 -0.054 0.000 0.752 68 E HN 0.264 nan 8.360 nan 0.000 0.449 69 L N 0.672 121.920 121.223 0.042 0.000 2.141 69 L HA -0.127 4.026 4.340 -0.311 0.000 0.209 69 L C 2.414 179.399 176.870 0.192 0.000 1.094 69 L CA 1.520 56.446 54.840 0.143 0.000 0.763 69 L CB -0.607 41.517 42.059 0.109 0.000 0.908 69 L HN 0.084 nan 8.230 nan 0.000 0.437 70 T N -0.578 114.043 114.554 0.110 0.000 2.746 70 T HA -0.189 3.974 4.350 -0.311 0.000 0.267 70 T C 2.001 176.729 174.700 0.046 0.000 1.039 70 T CA 1.329 63.487 62.100 0.097 0.000 1.142 70 T CB -0.316 68.591 68.868 0.064 0.000 0.866 70 T HN 0.423 nan 8.240 nan 0.000 0.444 71 A N 1.164 123.997 122.820 0.021 0.000 1.898 71 A HA 0.027 4.160 4.320 -0.311 0.000 0.216 71 A C 2.226 179.744 177.584 -0.110 0.000 1.181 71 A CA 1.170 53.194 52.037 -0.021 0.000 0.620 71 A CB -0.744 18.262 19.000 0.009 0.000 0.819 71 A HN 0.409 nan 8.150 nan 0.000 0.442 72 L N 0.157 121.292 121.223 -0.147 0.000 2.056 72 L HA 0.016 4.169 4.340 -0.311 0.000 0.207 72 L C 2.345 178.924 176.870 -0.485 0.000 1.078 72 L CA 2.267 56.898 54.840 -0.348 0.000 0.749 72 L CB -1.038 40.829 42.059 -0.319 0.000 0.901 72 L HN 0.286 nan 8.230 nan 0.000 0.433 73 G N -1.021 107.549 108.800 -0.383 0.000 2.418 73 G HA2 -0.246 3.527 3.960 -0.311 0.000 0.217 73 G HA3 -0.246 3.527 3.960 -0.311 0.000 0.217 73 G C 1.593 176.264 174.900 -0.382 0.000 1.158 73 G CA 0.727 45.438 45.100 -0.648 0.000 0.771 73 G HN 0.624 nan 8.290 nan 0.000 0.545 74 A N 0.459 123.167 122.820 -0.187 0.000 1.972 74 A HA 0.103 4.236 4.320 -0.311 0.000 0.219 74 A C 2.366 179.854 177.584 -0.159 0.000 1.169 74 A CA 1.074 53.031 52.037 -0.134 0.000 0.635 74 A CB -0.278 18.681 19.000 -0.069 0.000 0.810 74 A HN 0.393 nan 8.150 nan 0.000 0.446 75 I N -0.485 119.969 120.570 -0.193 0.000 2.202 75 I HA -0.222 3.761 4.170 -0.311 0.000 0.242 75 I C 2.292 178.318 176.117 -0.152 0.000 1.091 75 I CA 0.974 62.192 61.300 -0.137 0.000 1.368 75 I CB -0.241 37.645 38.000 -0.189 0.000 1.058 75 I HN 0.284 nan 8.210 nan 0.000 0.410 76 L N 0.409 121.454 121.223 -0.297 0.000 2.083 76 L HA -0.219 3.934 4.340 -0.311 0.000 0.209 76 L C 2.317 179.009 176.870 -0.298 0.000 1.083 76 L CA 1.434 56.120 54.840 -0.257 0.000 0.752 76 L CB -0.542 41.241 42.059 -0.459 0.000 0.899 76 L HN 0.186 nan 8.230 nan 0.000 0.433 77 K N 0.219 120.447 120.400 -0.287 0.000 2.442 77 K HA -0.126 4.007 4.320 -0.311 0.000 0.198 77 K C 1.678 178.112 176.600 -0.277 0.000 1.042 77 K CA 0.799 56.944 56.287 -0.236 0.000 0.958 77 K CB 0.050 32.453 32.500 -0.162 0.000 0.766 77 K HN 0.279 nan 8.250 nan 0.000 0.474 78 K N 0.830 121.060 120.400 -0.283 0.000 2.487 78 K HA 0.040 4.174 4.320 -0.311 0.000 0.192 78 K C -0.351 175.961 176.600 -0.481 0.000 1.027 78 K CA 0.146 56.269 56.287 -0.273 0.000 1.054 78 K CB 0.200 32.610 32.500 -0.150 0.000 0.824 78 K HN -0.002 nan 8.250 nan 0.000 0.510 79 K N 0.156 120.027 120.400 -0.881 0.000 3.451 79 K HA -0.267 3.867 4.320 -0.311 0.000 0.273 79 K C 0.626 176.549 176.600 -1.127 0.000 0.944 79 K CA 0.289 55.401 56.287 -1.958 0.000 0.734 79 K CB -2.182 29.276 32.500 -1.737 0.000 1.437 79 K HN 0.616 nan 8.250 nan 0.000 0.454 80 G N 0.191 108.612 108.800 -0.632 0.000 2.299 80 G HA2 -0.345 3.429 3.960 -0.311 0.000 0.237 80 G HA3 -0.345 3.429 3.960 -0.311 0.000 0.237 80 G C 0.062 174.615 174.900 -0.579 0.000 1.027 80 G CA 0.411 45.252 45.100 -0.431 0.000 0.619 80 G HN 0.604 nan 8.290 nan 0.000 0.513 81 H N 1.878 120.689 119.070 -0.431 0.000 2.768 81 H HA 0.387 4.754 4.556 -0.315 0.000 0.219 81 H C 1.408 176.641 175.328 -0.160 0.000 1.898 81 H CA 0.108 55.995 56.048 -0.267 0.000 1.313 81 H CB -1.069 28.585 29.762 -0.178 0.000 1.701 81 H HN 0.771 nan 8.280 nan 0.000 0.534 82 H N -0.055 119.081 119.070 0.109 0.000 2.512 82 H HA 0.158 4.526 4.556 -0.314 0.000 0.276 82 H C 1.300 176.653 175.328 0.042 0.000 1.126 82 H CA -0.122 55.942 56.048 0.026 0.000 1.060 82 H CB 0.587 30.364 29.762 0.024 0.000 1.646 82 H HN 0.485 nan 8.280 nan 0.000 0.571 83 E N 2.121 122.480 120.200 0.265 0.000 2.085 83 E HA -0.180 3.983 4.350 -0.311 0.000 0.194 83 E C 2.135 178.792 176.600 0.095 0.000 0.994 83 E CA 1.263 57.772 56.400 0.183 0.000 0.801 83 E CB -0.004 29.780 29.700 0.140 0.000 0.743 83 E HN 0.511 nan 8.360 nan 0.000 0.453 84 A N 0.825 123.678 122.820 0.054 0.000 2.019 84 A HA -0.138 3.995 4.320 -0.311 0.000 0.219 84 A C 1.894 179.493 177.584 0.026 0.000 1.164 84 A CA 1.370 53.419 52.037 0.020 0.000 0.644 84 A CB -0.159 18.828 19.000 -0.022 0.000 0.805 84 A HN 0.216 nan 8.150 nan 0.000 0.449 85 E N -1.175 119.046 120.200 0.036 0.000 2.498 85 E HA 0.145 4.308 4.350 -0.311 0.000 0.203 85 E C 1.196 177.818 176.600 0.037 0.000 1.013 85 E CA -0.090 56.327 56.400 0.029 0.000 0.927 85 E CB 0.319 30.026 29.700 0.012 0.000 1.012 85 E HN 0.428 nan 8.360 nan 0.000 0.482 86 L N 0.998 122.242 121.223 0.036 0.000 2.179 86 L HA -0.040 4.113 4.340 -0.311 0.000 0.208 86 L C 2.144 179.027 176.870 0.022 0.000 1.096 86 L CA 1.414 56.259 54.840 0.009 0.000 0.779 86 L CB -0.211 41.821 42.059 -0.045 0.000 0.922 86 L HN -0.056 nan 8.230 nan 0.000 0.443 87 K N -0.317 120.105 120.400 0.036 0.000 2.009 87 K HA -0.159 3.974 4.320 -0.311 0.000 0.210 87 K C -0.244 176.393 176.600 0.061 0.000 1.049 87 K CA 1.872 58.185 56.287 0.044 0.000 0.929 87 K CB -1.188 31.335 32.500 0.039 0.000 0.714 87 K HN 0.296 nan 8.250 nan 0.000 0.440 88 P HA -0.141 nan 4.420 nan 0.000 0.217 88 P C 1.374 178.752 177.300 0.129 0.000 1.150 88 P CA 0.792 63.942 63.100 0.084 0.000 0.832 88 P CB 0.051 31.795 31.700 0.074 0.000 0.787 89 L N 0.028 121.325 121.223 0.124 0.000 2.017 89 L HA -0.084 4.069 4.340 -0.311 0.000 0.208 89 L C 2.291 179.288 176.870 0.212 0.000 1.073 89 L CA 2.150 57.087 54.840 0.161 0.000 0.745 89 L CB -1.542 40.564 42.059 0.078 0.000 0.894 89 L HN -0.107 nan 8.230 nan 0.000 0.432 90 A N -0.954 121.952 122.820 0.143 0.000 1.902 90 A HA -0.301 3.832 4.320 -0.311 0.000 0.217 90 A C 2.321 180.077 177.584 0.287 0.000 1.181 90 A CA 1.892 54.073 52.037 0.241 0.000 0.623 90 A CB -0.781 18.300 19.000 0.134 0.000 0.818 90 A HN 0.706 nan 8.150 nan 0.000 0.443 91 Q N 0.484 120.387 119.800 0.172 0.000 2.050 91 Q HA -0.187 3.966 4.340 -0.311 0.000 0.202 91 Q C 2.187 178.240 176.000 0.089 0.000 0.980 91 Q CA 2.570 58.436 55.803 0.105 0.000 0.840 91 Q CB -0.279 28.498 28.738 0.065 0.000 0.898 91 Q HN 0.739 nan 8.270 nan 0.000 0.424 92 S N -0.623 115.164 115.700 0.144 0.000 2.368 92 S HA -0.171 4.113 4.470 -0.311 0.000 0.224 92 S C 1.551 176.151 174.600 0.001 0.000 1.029 92 S CA 1.263 59.487 58.200 0.039 0.000 0.988 92 S CB -0.590 62.697 63.200 0.144 0.000 0.838 92 S HN 0.543 nan 8.310 nan 0.000 0.462 93 H N 1.770 120.938 119.070 0.164 0.000 2.470 93 H HA 0.439 4.816 4.556 -0.299 0.000 0.289 93 H C 2.393 177.752 175.328 0.053 0.000 1.033 93 H CA 0.912 57.101 56.048 0.234 0.000 1.331 93 H CB -0.545 29.439 29.762 0.369 0.000 1.414 93 H HN 0.567 nan 8.280 nan 0.000 0.545 94 A N 0.025 122.882 122.820 0.063 0.000 1.832 94 A HA -0.143 3.990 4.320 -0.311 0.000 0.214 94 A C 2.381 179.885 177.584 -0.134 0.000 1.204 94 A CA 2.065 53.936 52.037 -0.278 0.000 0.606 94 A CB -0.970 17.857 19.000 -0.288 0.000 0.849 94 A HN 0.515 nan 8.150 nan 0.000 0.445 95 T N -3.921 110.582 114.554 -0.084 0.000 3.129 95 T HA 0.208 4.372 4.350 -0.311 0.000 0.251 95 T C 1.405 176.038 174.700 -0.112 0.000 1.117 95 T CA 1.262 63.320 62.100 -0.069 0.000 1.034 95 T CB 0.157 68.983 68.868 -0.069 0.000 0.968 95 T HN 0.431 nan 8.240 nan 0.000 0.526 96 K N -0.990 119.281 120.400 -0.214 0.000 2.410 96 K HA 0.180 4.313 4.320 -0.311 0.000 0.204 96 K C 1.731 178.158 176.600 -0.287 0.000 1.268 96 K CA -0.001 56.086 56.287 -0.334 0.000 0.896 96 K CB 0.495 32.624 32.500 -0.619 0.000 1.401 96 K HN 0.275 nan 8.250 nan 0.000 0.479 97 H N 0.770 119.787 119.070 -0.088 0.000 2.582 97 H HA 0.220 4.589 4.556 -0.312 0.000 0.269 97 H C -0.219 175.081 175.328 -0.047 0.000 0.962 97 H CA 0.392 56.378 56.048 -0.103 0.000 1.230 97 H CB 0.465 30.089 29.762 -0.230 0.000 1.445 97 H HN 0.037 nan 8.280 nan 0.000 0.528 98 K N 0.904 121.324 120.400 0.033 0.000 3.585 98 K HA -0.108 4.025 4.320 -0.311 0.000 0.275 98 K C -1.163 175.443 176.600 0.009 0.000 1.026 98 K CA 0.044 56.317 56.287 -0.022 0.000 0.800 98 K CB -1.049 31.431 32.500 -0.034 0.000 1.401 98 K HN 0.118 nan 8.250 nan 0.000 0.453 99 I N 1.561 122.180 120.570 0.082 0.000 2.328 99 I HA 0.273 4.256 4.170 -0.311 0.000 0.287 99 I C -1.925 174.268 176.117 0.127 0.000 1.012 99 I CA -2.952 58.451 61.300 0.171 0.000 1.195 99 I CB 0.498 38.746 38.000 0.412 0.000 1.350 99 I HN 0.001 nan 8.210 nan 0.000 0.464 100 P HA 0.240 nan 4.420 nan 0.000 0.272 100 P C 1.283 178.598 177.300 0.025 0.000 1.223 100 P CA -0.430 62.617 63.100 -0.089 0.000 0.784 100 P CB 1.154 32.640 31.700 -0.356 0.000 0.923 101 I N 1.221 121.823 120.570 0.052 0.000 2.264 101 I HA -0.219 3.764 4.170 -0.311 0.000 0.248 101 I C 2.036 178.101 176.117 -0.088 0.000 1.111 101 I CA 1.727 63.014 61.300 -0.022 0.000 1.382 101 I CB -1.296 36.669 38.000 -0.059 0.000 1.060 101 I HN 0.565 nan 8.210 nan 0.000 0.418 102 K N 0.331 120.628 120.400 -0.172 0.000 2.152 102 K HA -0.224 3.909 4.320 -0.311 0.000 0.206 102 K C 2.216 178.485 176.600 -0.553 0.000 1.048 102 K CA 1.387 57.445 56.287 -0.383 0.000 0.933 102 K CB -0.103 32.164 32.500 -0.388 0.000 0.721 102 K HN 0.163 nan 8.250 nan 0.000 0.447 103 Y N 0.584 120.637 120.300 -0.411 0.000 2.352 103 Y HA -0.129 4.232 4.550 -0.316 0.000 0.292 103 Y C 1.908 177.801 175.900 -0.011 0.000 1.136 103 Y CA 0.540 58.540 58.100 -0.167 0.000 1.227 103 Y CB -0.329 38.204 38.460 0.122 0.000 0.991 103 Y HN 0.021 nan 8.280 nan 0.000 0.545 104 L N -0.077 121.233 121.223 0.145 0.000 2.156 104 L HA -0.123 4.030 4.340 -0.311 0.000 0.208 104 L C 2.090 179.029 176.870 0.116 0.000 1.095 104 L CA 1.396 56.331 54.840 0.159 0.000 0.770 104 L CB -0.848 41.281 42.059 0.116 0.000 0.914 104 L HN 0.199 nan 8.230 nan 0.000 0.439 105 E N -1.061 119.141 120.200 0.003 0.000 2.107 105 E HA -0.169 3.995 4.350 -0.311 0.000 0.191 105 E C 2.166 178.864 176.600 0.162 0.000 0.982 105 E CA 0.807 57.232 56.400 0.043 0.000 0.809 105 E CB -0.232 29.451 29.700 -0.029 0.000 0.756 105 E HN 0.282 nan 8.360 nan 0.000 0.459 106 F N 1.771 121.729 119.950 0.014 0.000 2.091 106 F HA -0.183 4.154 4.527 -0.318 0.000 0.299 106 F C 2.383 178.215 175.800 0.052 0.000 1.103 106 F CA 1.266 59.227 58.000 -0.065 0.000 1.228 106 F CB -0.920 37.925 39.000 -0.258 0.000 0.984 106 F HN 0.074 nan 8.300 nan 0.000 0.477 107 E N -0.152 120.213 120.200 0.275 0.000 2.106 107 E HA -0.141 4.022 4.350 -0.311 0.000 0.192 107 E C 2.259 178.949 176.600 0.150 0.000 0.984 107 E CA 1.242 57.748 56.400 0.178 0.000 0.806 107 E CB 0.015 29.815 29.700 0.166 0.000 0.750 107 E HN 0.231 nan 8.360 nan 0.000 0.458 108 S N 0.814 116.614 115.700 0.167 0.000 2.382 108 S HA -0.171 4.112 4.470 -0.311 0.000 0.228 108 S C 1.608 176.308 174.600 0.166 0.000 1.027 108 S CA 1.260 59.553 58.200 0.155 0.000 0.991 108 S CB -0.243 63.050 63.200 0.155 0.000 0.823 108 S HN 0.355 nan 8.310 nan 0.000 0.469 109 E N 1.684 121.995 120.200 0.184 0.000 2.085 109 E HA -0.166 3.997 4.350 -0.311 0.000 0.194 109 E C 2.372 179.076 176.600 0.174 0.000 0.994 109 E CA 1.185 57.698 56.400 0.188 0.000 0.801 109 E CB -0.317 29.513 29.700 0.216 0.000 0.743 109 E HN 0.538 nan 8.360 nan 0.000 0.453 110 A N 1.325 124.231 122.820 0.142 0.000 1.902 110 A HA -0.154 3.980 4.320 -0.311 0.000 0.217 110 A C 2.218 179.868 177.584 0.110 0.000 1.181 110 A CA 1.026 53.119 52.037 0.094 0.000 0.623 110 A CB -0.571 18.444 19.000 0.024 0.000 0.818 110 A HN 0.127 nan 8.150 nan 0.000 0.443 111 I N -0.624 120.006 120.570 0.100 0.000 2.179 111 I HA -0.270 3.713 4.170 -0.311 0.000 0.242 111 I C 2.235 178.421 176.117 0.115 0.000 1.088 111 I CA 1.439 62.794 61.300 0.091 0.000 1.357 111 I CB -0.281 37.786 38.000 0.111 0.000 1.051 111 I HN 0.272 nan 8.210 nan 0.000 0.409 112 I N -0.288 120.398 120.570 0.193 0.000 2.315 112 I HA -0.321 3.662 4.170 -0.311 0.000 0.248 112 I C 2.651 178.954 176.117 0.310 0.000 1.117 112 I CA 1.301 62.779 61.300 0.295 0.000 1.404 112 I CB -0.603 37.594 38.000 0.329 0.000 1.071 112 I HN 0.329 nan 8.210 nan 0.000 0.419 113 H N 0.638 119.802 119.070 0.158 0.000 2.326 113 H HA -0.100 4.265 4.556 -0.317 0.000 0.301 113 H C 2.286 177.676 175.328 0.103 0.000 1.081 113 H CA 1.979 58.115 56.048 0.146 0.000 1.334 113 H CB 0.035 29.848 29.762 0.085 0.000 1.385 113 H HN 0.135 nan 8.280 nan 0.000 0.504 114 V N 1.246 121.230 119.914 0.117 0.000 2.295 114 V HA -0.248 3.685 4.120 -0.311 0.000 0.246 114 V C 2.903 178.924 176.094 -0.122 0.000 1.049 114 V CA 1.347 63.623 62.300 -0.041 0.000 1.024 114 V CB -0.636 31.167 31.823 -0.033 0.000 0.648 114 V HN 0.228 nan 8.190 nan 0.000 0.447 115 L N -0.324 120.831 121.223 -0.112 0.000 2.131 115 L HA -0.180 3.973 4.340 -0.311 0.000 0.210 115 L C 2.417 179.196 176.870 -0.152 0.000 1.092 115 L CA 2.015 56.702 54.840 -0.255 0.000 0.759 115 L CB -1.277 40.323 42.059 -0.764 0.000 0.903 115 L HN 0.507 nan 8.230 nan 0.000 0.435 116 H N -1.068 118.007 119.070 0.009 0.000 2.363 116 H HA -0.072 4.294 4.556 -0.317 0.000 0.301 116 H C 2.036 177.344 175.328 -0.033 0.000 1.074 116 H CA 1.455 57.632 56.048 0.215 0.000 1.354 116 H CB 0.536 30.430 29.762 0.220 0.000 1.397 116 H HN 0.308 nan 8.280 nan 0.000 0.516 117 S N 0.600 116.112 115.700 -0.313 0.000 2.382 117 S HA -0.067 4.216 4.470 -0.311 0.000 0.228 117 S C 2.132 176.502 174.600 -0.384 0.000 1.027 117 S CA 0.918 58.879 58.200 -0.398 0.000 0.991 117 S CB -0.045 62.945 63.200 -0.350 0.000 0.823 117 S HN 0.452 nan 8.310 nan 0.000 0.469 118 R N 0.041 120.278 120.500 -0.438 0.000 2.173 118 R HA 0.124 4.277 4.340 -0.311 0.000 0.208 118 R C 0.100 175.919 176.300 -0.801 0.000 1.035 118 R CA 0.704 56.404 56.100 -0.666 0.000 1.004 118 R CB 0.170 29.933 30.300 -0.893 0.000 0.917 118 R HN 0.466 nan 8.270 nan 0.000 0.462 119 H N -0.405 118.605 119.070 -0.100 0.000 2.616 119 H HA 0.188 4.554 4.556 -0.316 0.000 0.229 119 H C -2.081 173.272 175.328 0.042 0.000 1.418 119 H CA -1.712 54.319 56.048 -0.028 0.000 1.248 119 H CB 1.114 30.867 29.762 -0.015 0.000 1.822 119 H HN 0.067 nan 8.280 nan 0.000 0.522 120 P HA -0.096 nan 4.420 nan 0.000 0.217 120 P C 1.818 179.198 177.300 0.134 0.000 1.150 120 P CA 1.199 64.324 63.100 0.042 0.000 0.832 120 P CB -0.011 31.614 31.700 -0.124 0.000 0.787 121 G N -0.292 108.572 108.800 0.106 0.000 2.559 121 G HA2 -0.144 3.629 3.960 -0.311 0.000 0.216 121 G HA3 -0.144 3.629 3.960 -0.311 0.000 0.216 121 G C 0.977 175.970 174.900 0.155 0.000 1.126 121 G CA 0.505 45.669 45.100 0.107 0.000 0.778 121 G HN 0.248 nan 8.290 nan 0.000 0.543 122 D N -1.132 119.403 120.400 0.227 0.000 2.479 122 D HA 0.150 4.603 4.640 -0.311 0.000 0.218 122 D C -0.676 175.865 176.300 0.401 0.000 1.177 122 D CA -0.289 53.889 54.000 0.296 0.000 0.830 122 D CB 0.683 41.629 40.800 0.243 0.000 1.014 122 D HN 0.227 nan 8.370 nan 0.000 0.503 123 F N 1.253 121.294 119.950 0.150 0.000 2.599 123 F HA 0.340 4.682 4.527 -0.309 0.000 0.367 123 F C 0.406 176.299 175.800 0.157 0.000 1.517 123 F CA -0.737 57.358 58.000 0.157 0.000 1.090 123 F CB 0.457 39.566 39.000 0.182 0.000 1.758 123 F HN -0.192 nan 8.300 nan 0.000 0.550 124 G N 0.555 109.328 108.800 -0.045 0.000 2.509 124 G HA2 0.439 4.212 3.960 -0.311 0.000 0.269 124 G HA3 0.439 4.212 3.960 -0.311 0.000 0.269 124 G C 1.063 175.831 174.900 -0.220 0.000 1.416 124 G CA -0.029 45.022 45.100 -0.082 0.000 1.052 124 G HN 0.462 nan 8.290 nan 0.000 0.542 125 A N -0.644 122.090 122.820 -0.144 0.000 1.883 125 A HA -0.084 4.049 4.320 -0.311 0.000 0.217 125 A C 2.025 179.520 177.584 -0.149 0.000 1.186 125 A CA 2.407 54.354 52.037 -0.150 0.000 0.624 125 A CB -0.618 18.328 19.000 -0.090 0.000 0.822 125 A HN 0.494 nan 8.150 nan 0.000 0.444 126 D N -0.287 120.048 120.400 -0.109 0.000 2.117 126 D HA -0.013 4.440 4.640 -0.311 0.000 0.198 126 D C 2.282 178.518 176.300 -0.107 0.000 0.982 126 D CA 1.525 55.472 54.000 -0.088 0.000 0.828 126 D CB -0.393 40.373 40.800 -0.057 0.000 0.967 126 D HN 0.395 nan 8.370 nan 0.000 0.464 127 A N 0.669 123.411 122.820 -0.129 0.000 1.902 127 A HA -0.224 3.909 4.320 -0.311 0.000 0.217 127 A C 2.094 179.529 177.584 -0.249 0.000 1.181 127 A CA 1.494 53.468 52.037 -0.105 0.000 0.623 127 A CB -0.637 18.356 19.000 -0.013 0.000 0.818 127 A HN 0.247 nan 8.150 nan 0.000 0.443 128 Q N -0.696 118.737 119.800 -0.612 0.000 2.124 128 Q HA -0.093 4.061 4.340 -0.311 0.000 0.202 128 Q C 2.159 178.063 176.000 -0.160 0.000 0.977 128 Q CA 1.131 56.592 55.803 -0.569 0.000 0.850 128 Q CB -0.433 27.953 28.738 -0.587 0.000 0.901 128 Q HN 0.677 nan 8.270 nan 0.000 0.429 129 G N 0.898 109.608 108.800 -0.150 0.000 2.402 129 G HA2 -0.205 3.568 3.960 -0.311 0.000 0.216 129 G HA3 -0.205 3.568 3.960 -0.311 0.000 0.216 129 G C 1.510 176.369 174.900 -0.069 0.000 1.162 129 G CA 0.795 45.844 45.100 -0.085 0.000 0.777 129 G HN 0.412 nan 8.290 nan 0.000 0.539 130 A N 0.264 123.041 122.820 -0.071 0.000 1.898 130 A HA 0.059 4.192 4.320 -0.311 0.000 0.216 130 A C 2.303 179.859 177.584 -0.048 0.000 1.181 130 A CA 2.127 54.109 52.037 -0.092 0.000 0.620 130 A CB -0.334 18.618 19.000 -0.079 0.000 0.819 130 A HN 0.392 nan 8.150 nan 0.000 0.442 131 M N 0.478 120.125 119.600 0.078 0.000 2.132 131 M HA -0.094 4.199 4.480 -0.311 0.000 0.263 131 M C 1.541 177.908 176.300 0.111 0.000 1.065 131 M CA 1.958 57.355 55.300 0.162 0.000 1.122 131 M CB -0.897 31.936 32.600 0.389 0.000 1.365 131 M HN 0.525 nan 8.290 nan 0.000 0.411 132 N N -0.352 118.402 118.700 0.090 0.000 2.104 132 N HA -0.193 4.360 4.740 -0.311 0.000 0.190 132 N C 1.527 177.056 175.510 0.031 0.000 1.024 132 N CA 1.626 54.717 53.050 0.069 0.000 0.853 132 N CB -0.070 38.444 38.487 0.045 0.000 1.008 132 N HN 0.395 nan 8.380 nan 0.000 0.424 133 K N 0.394 120.779 120.400 -0.025 0.000 2.063 133 K HA -0.108 4.025 4.320 -0.311 0.000 0.208 133 K C 2.113 178.678 176.600 -0.057 0.000 1.048 133 K CA 1.246 57.493 56.287 -0.066 0.000 0.928 133 K CB -0.149 32.261 32.500 -0.151 0.000 0.713 133 K HN 0.187 nan 8.250 nan 0.000 0.442 134 A N 1.363 124.133 122.820 -0.084 0.000 1.898 134 A HA -0.111 4.023 4.320 -0.311 0.000 0.216 134 A C 2.106 179.780 177.584 0.150 0.000 1.181 134 A CA 1.223 53.257 52.037 -0.005 0.000 0.620 134 A CB -0.548 18.465 19.000 0.022 0.000 0.819 134 A HN 0.156 nan 8.150 nan 0.000 0.442 135 L N -0.306 120.990 121.223 0.121 0.000 2.156 135 L HA -0.155 3.999 4.340 -0.311 0.000 0.208 135 L C 2.553 179.545 176.870 0.204 0.000 1.095 135 L CA 1.459 56.406 54.840 0.178 0.000 0.770 135 L CB -0.617 41.527 42.059 0.140 0.000 0.914 135 L HN 0.661 nan 8.230 nan 0.000 0.439 136 E N 0.379 120.653 120.200 0.122 0.000 2.152 136 E HA -0.232 3.931 4.350 -0.311 0.000 0.192 136 E C 2.155 178.804 176.600 0.081 0.000 0.983 136 E CA 0.769 57.219 56.400 0.083 0.000 0.818 136 E CB -0.422 29.305 29.700 0.046 0.000 0.758 136 E HN 0.252 nan 8.360 nan 0.000 0.467 137 L N 0.816 122.112 121.223 0.122 0.000 2.046 137 L HA -0.098 4.055 4.340 -0.311 0.000 0.208 137 L C 2.206 179.195 176.870 0.199 0.000 1.077 137 L CA 1.694 56.633 54.840 0.165 0.000 0.747 137 L CB -0.662 41.537 42.059 0.234 0.000 0.896 137 L HN 0.236 nan 8.230 nan 0.000 0.432 138 F N 0.496 120.490 119.950 0.074 0.000 2.095 138 F HA -0.218 4.225 4.527 -0.140 0.000 0.298 138 F C 2.537 178.272 175.800 -0.108 0.000 1.104 138 F CA 1.823 59.778 58.000 -0.076 0.000 1.232 138 F CB -0.396 38.549 39.000 -0.092 0.000 0.987 138 F HN 0.017 nan 8.300 nan 0.000 0.475 139 R N 0.454 120.813 120.500 -0.234 0.000 2.091 139 R HA -0.199 3.954 4.340 -0.311 0.000 0.238 139 R C 2.425 178.548 176.300 -0.295 0.000 1.136 139 R CA 1.806 57.698 56.100 -0.346 0.000 0.959 139 R CB -0.581 29.658 30.300 -0.101 0.000 0.856 139 R HN 0.350 nan 8.270 nan 0.000 0.437 140 K N 0.861 121.173 120.400 -0.147 0.000 2.026 140 K HA -0.184 3.949 4.320 -0.311 0.000 0.208 140 K C 1.342 177.861 176.600 -0.135 0.000 1.048 140 K CA 2.020 58.244 56.287 -0.105 0.000 0.929 140 K CB -0.011 32.471 32.500 -0.030 0.000 0.713 140 K HN 0.006 nan 8.250 nan 0.000 0.439 141 D N 0.679 121.004 120.400 -0.125 0.000 2.144 141 D HA -0.132 4.321 4.640 -0.311 0.000 0.200 141 D C 1.851 178.015 176.300 -0.227 0.000 0.978 141 D CA 0.866 54.808 54.000 -0.096 0.000 0.833 141 D CB -0.013 40.819 40.800 0.054 0.000 0.961 141 D HN 0.306 nan 8.370 nan 0.000 0.470 142 I N 0.297 120.596 120.570 -0.452 0.000 2.617 142 I HA -0.133 3.851 4.170 -0.311 0.000 0.256 142 I C 2.069 177.827 176.117 -0.599 0.000 1.167 142 I CA 0.462 61.423 61.300 -0.566 0.000 1.469 142 I CB 0.123 37.597 38.000 -0.876 0.000 1.098 142 I HN -0.119 nan 8.210 nan 0.000 0.436 143 A N 0.843 123.368 122.820 -0.492 0.000 1.892 143 A HA -0.258 3.875 4.320 -0.311 0.000 0.218 143 A C 2.478 179.989 177.584 -0.121 0.000 1.188 143 A CA 1.958 53.809 52.037 -0.310 0.000 0.631 143 A CB -1.076 17.817 19.000 -0.179 0.000 0.822 143 A HN 0.523 nan 8.150 nan 0.000 0.447 144 A N -0.683 122.071 122.820 -0.109 0.000 1.933 144 A HA -0.151 3.982 4.320 -0.311 0.000 0.218 144 A C 2.045 179.624 177.584 -0.008 0.000 1.175 144 A CA 1.977 53.992 52.037 -0.038 0.000 0.628 144 A CB -0.323 18.658 19.000 -0.033 0.000 0.814 144 A HN 0.349 nan 8.150 nan 0.000 0.444 145 K N -0.869 119.504 120.400 -0.044 0.000 2.097 145 K HA -0.058 4.075 4.320 -0.311 0.000 0.205 145 K C 1.774 178.448 176.600 0.124 0.000 1.050 145 K CA 0.951 57.246 56.287 0.014 0.000 0.938 145 K CB -0.815 31.674 32.500 -0.018 0.000 0.718 145 K HN 0.561 nan 8.250 nan 0.000 0.442 146 Y N 1.899 122.181 120.300 -0.031 0.000 2.040 146 Y HA -0.252 4.116 4.550 -0.304 0.000 0.275 146 Y C 2.148 178.047 175.900 -0.001 0.000 1.171 146 Y CA 1.253 59.347 58.100 -0.010 0.000 1.123 146 Y CB -0.718 37.734 38.460 -0.012 0.000 0.963 146 Y HN 0.101 nan 8.280 nan 0.000 0.493 147 K N -0.016 120.489 120.400 0.176 0.000 2.032 147 K HA -0.205 3.928 4.320 -0.311 0.000 0.209 147 K C 1.965 178.596 176.600 0.052 0.000 1.048 147 K CA 1.726 58.068 56.287 0.092 0.000 0.927 147 K CB -0.295 32.242 32.500 0.063 0.000 0.712 147 K HN 0.377 nan 8.250 nan 0.000 0.441 148 E N 0.671 120.900 120.200 0.047 0.000 2.130 148 E HA -0.203 3.961 4.350 -0.311 0.000 0.196 148 E C 1.743 178.348 176.600 0.008 0.000 0.998 148 E CA 1.066 57.481 56.400 0.024 0.000 0.806 148 E CB -0.113 29.602 29.700 0.024 0.000 0.738 148 E HN 0.314 nan 8.360 nan 0.000 0.459 149 L N -0.401 120.831 121.223 0.015 0.000 2.591 149 L HA 0.138 4.291 4.340 -0.311 0.000 0.228 149 L C 1.071 177.884 176.870 -0.094 0.000 1.133 149 L CA 0.188 55.011 54.840 -0.028 0.000 0.880 149 L CB -0.128 41.924 42.059 -0.012 0.000 1.033 149 L HN 0.155 nan 8.230 nan 0.000 0.450 150 G N -1.672 107.089 108.800 -0.065 0.000 2.631 150 G HA2 -0.177 3.596 3.960 -0.311 0.000 0.504 150 G HA3 -0.177 3.596 3.960 -0.311 0.000 0.504 150 G C -0.912 173.987 174.900 -0.002 0.000 1.306 150 G CA -0.858 44.184 45.100 -0.097 0.000 0.897 150 G HN -0.060 nan 8.290 nan 0.000 0.520 151 Y N -1.582 118.691 120.300 -0.045 0.000 2.542 151 Y HA -0.065 4.297 4.550 -0.313 0.000 0.040 151 Y C 0.996 176.855 175.900 -0.069 0.000 1.731 151 Y CA 0.625 58.682 58.100 -0.071 0.000 1.392 151 Y CB -0.793 37.599 38.460 -0.114 0.000 2.039 151 Y HN 0.987 nan 8.280 nan 0.000 0.260 152 Q N 1.451 121.308 119.800 0.095 0.000 2.368 152 Q HA 0.631 4.784 4.340 -0.311 0.000 0.237 152 Q C 0.782 176.807 176.000 0.041 0.000 0.987 152 Q CA 0.556 56.397 55.803 0.063 0.000 0.896 152 Q CB 1.097 29.855 28.738 0.033 0.000 1.241 152 Q HN 0.760 nan 8.270 nan 0.000 0.485 153 G N 0.000 108.897 108.800 0.161 0.000 5.446 153 G HA2 0.000 3.773 3.960 -0.311 0.000 0.244 153 G HA3 0.000 3.773 3.960 -0.311 0.000 0.244 153 G CA 0.000 45.270 45.100 0.284 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925