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 2zl2_1_J DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAS MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.307 176.300 0.012 0.000 2.045 20 D CA 0.000 54.022 54.000 0.037 0.000 0.868 20 D CB 0.000 40.841 40.800 0.068 0.000 0.688 21 I N 3.525 124.059 120.570 -0.059 0.000 2.185 21 I HA -0.272 3.898 4.170 -0.000 0.000 0.246 21 I C 1.236 177.243 176.117 -0.183 0.000 1.088 21 I CA 1.923 63.117 61.300 -0.176 0.000 1.347 21 I CB -0.263 37.534 38.000 -0.339 0.000 1.041 21 I HN 0.600 nan 8.210 nan 0.000 0.415 22 Y N -0.213 120.089 120.300 0.003 0.000 2.200 22 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 22 Y C 2.809 178.722 175.900 0.022 0.000 1.137 22 Y CA 1.658 59.765 58.100 0.011 0.000 1.163 22 Y CB -0.991 37.477 38.460 0.013 0.000 0.988 22 Y HN 0.104 nan 8.280 nan 0.000 0.518 23 S N -0.467 115.330 115.700 0.161 0.000 2.402 23 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 23 S C 2.164 176.814 174.600 0.083 0.000 1.021 23 S CA 0.641 58.904 58.200 0.105 0.000 0.974 23 S CB -0.158 63.082 63.200 0.066 0.000 0.800 23 S HN 0.249 nan 8.310 nan 0.000 0.484 24 R N 1.297 121.826 120.500 0.049 0.000 2.073 24 R HA 0.009 4.349 4.340 -0.000 0.000 0.234 24 R C 1.822 178.143 176.300 0.035 0.000 1.134 24 R CA 1.306 57.423 56.100 0.028 0.000 0.952 24 R CB -1.115 29.180 30.300 -0.008 0.000 0.850 24 R HN 0.325 nan 8.270 nan 0.000 0.433 25 L N 0.976 122.214 121.223 0.026 0.000 2.353 25 L HA -0.127 4.213 4.340 -0.000 0.000 0.220 25 L C 2.216 179.135 176.870 0.082 0.000 1.133 25 L CA 0.792 55.652 54.840 0.032 0.000 0.798 25 L CB -0.755 41.310 42.059 0.010 0.000 0.922 25 L HN 0.151 nan 8.230 nan 0.000 0.445 26 L N -0.727 120.564 121.223 0.113 0.000 2.217 26 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 26 L C 2.325 179.280 176.870 0.143 0.000 1.107 26 L CA 1.538 56.471 54.840 0.154 0.000 0.783 26 L CB -0.541 41.635 42.059 0.195 0.000 0.919 26 L HN 0.176 nan 8.230 nan 0.000 0.442 27 K N -0.682 119.786 120.400 0.113 0.000 2.211 27 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 27 K C 0.997 177.628 176.600 0.052 0.000 1.050 27 K CA 1.140 57.479 56.287 0.086 0.000 0.945 27 K CB -0.183 32.357 32.500 0.067 0.000 0.732 27 K HN 0.392 nan 8.250 nan 0.000 0.451 28 D N 0.718 121.149 120.400 0.052 0.000 2.340 28 D HA 0.029 4.669 4.640 -0.000 0.000 0.220 28 D C -0.146 176.185 176.300 0.053 0.000 1.039 28 D CA 0.114 54.138 54.000 0.041 0.000 0.866 28 D CB 0.230 41.051 40.800 0.034 0.000 0.913 28 D HN 0.107 nan 8.370 nan 0.000 0.523 29 R N -0.136 120.401 120.500 0.063 0.000 3.532 29 R HA -0.148 4.192 4.340 -0.000 0.000 0.284 29 R C -0.445 175.919 176.300 0.107 0.000 1.140 29 R CA 0.338 56.477 56.100 0.065 0.000 0.768 29 R CB -2.196 28.123 30.300 0.031 0.000 1.252 29 R HN 0.244 nan 8.270 nan 0.000 0.454 30 I N 0.786 121.436 120.570 0.133 0.000 2.362 30 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 30 I C 0.305 176.539 176.117 0.196 0.000 0.994 30 I CA -0.999 60.418 61.300 0.195 0.000 1.158 30 I CB 1.975 40.072 38.000 0.162 0.000 1.315 30 I HN -0.202 nan 8.210 nan 0.000 0.451 31 V N 7.363 127.413 119.914 0.226 0.000 2.513 31 V HA 0.431 4.551 4.120 -0.000 0.000 0.299 31 V C -0.380 175.855 176.094 0.235 0.000 1.035 31 V CA -0.644 61.774 62.300 0.197 0.000 0.889 31 V CB 2.080 33.995 31.823 0.153 0.000 0.988 31 V HN 0.374 nan 8.190 nan 0.000 0.440 32 L N 5.572 126.915 121.223 0.200 0.000 2.298 32 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 32 L C -0.535 176.408 176.870 0.122 0.000 1.013 32 L CA -0.173 54.786 54.840 0.198 0.000 0.824 32 L CB 1.454 43.653 42.059 0.233 0.000 1.221 32 L HN 0.534 nan 8.230 nan 0.000 0.418 33 L N 4.290 125.588 121.223 0.126 0.000 2.335 33 L HA 0.664 5.004 4.340 -0.000 0.000 0.268 33 L C -0.123 176.796 176.870 0.082 0.000 1.037 33 L CA 0.009 54.900 54.840 0.085 0.000 0.895 33 L CB 0.573 42.685 42.059 0.089 0.000 1.266 33 L HN 0.623 nan 8.230 nan 0.000 0.439 34 S N 2.685 118.419 115.700 0.058 0.000 2.513 34 S HA 1.012 5.482 4.470 -0.000 0.000 0.299 34 S C 0.090 174.710 174.600 0.034 0.000 1.087 34 S CA -0.057 58.177 58.200 0.057 0.000 1.012 34 S CB 1.705 64.946 63.200 0.069 0.000 1.044 34 S HN 1.730 nan 8.310 nan 0.000 0.485 35 G N 1.401 110.224 108.800 0.038 0.000 2.685 35 G HA2 0.011 3.971 3.960 -0.000 0.000 0.387 35 G HA3 0.011 3.971 3.960 -0.000 0.000 0.387 35 G C -0.606 174.311 174.900 0.028 0.000 1.324 35 G CA -0.297 44.820 45.100 0.028 0.000 0.878 35 G HN 1.103 nan 8.290 nan 0.000 0.527 36 E N -0.954 119.260 120.200 0.023 0.000 2.467 36 E HA 0.364 4.714 4.350 -0.000 0.000 0.264 36 E C 0.611 177.225 176.600 0.024 0.000 1.020 36 E CA 0.253 56.668 56.400 0.024 0.000 0.945 36 E CB 0.264 29.976 29.700 0.020 0.000 0.942 36 E HN 0.511 nan 8.360 nan 0.000 0.449 37 I N 4.269 124.856 120.570 0.029 0.000 2.321 37 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 37 I C -0.279 175.853 176.117 0.025 0.000 0.998 37 I CA -0.568 60.751 61.300 0.032 0.000 1.227 37 I CB 0.822 38.848 38.000 0.043 0.000 1.368 37 I HN 0.594 nan 8.210 nan 0.000 0.466 38 N N 2.853 121.566 118.700 0.022 0.000 2.972 38 N HA 0.284 5.024 4.740 -0.000 0.000 0.262 38 N C -0.080 175.441 175.510 0.017 0.000 1.478 38 N CA -0.736 52.324 53.050 0.017 0.000 0.841 38 N CB 0.517 39.011 38.487 0.011 0.000 1.512 38 N HN 0.181 nan 8.380 nan 0.000 0.548 39 D N -0.393 120.015 120.400 0.013 0.000 2.123 39 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 39 D C 1.489 177.797 176.300 0.013 0.000 0.992 39 D CA 1.666 55.675 54.000 0.014 0.000 0.833 39 D CB -0.329 40.477 40.800 0.009 0.000 0.954 39 D HN 0.509 nan 8.370 nan 0.000 0.455 40 S N -0.475 115.230 115.700 0.008 0.000 2.356 40 S HA -0.123 4.347 4.470 -0.000 0.000 0.223 40 S C 2.088 176.691 174.600 0.004 0.000 1.032 40 S CA 1.081 59.283 58.200 0.004 0.000 1.005 40 S CB -0.235 62.965 63.200 -0.001 0.000 0.867 40 S HN 0.061 nan 8.310 nan 0.000 0.449 41 V N 1.982 121.900 119.914 0.007 0.000 2.453 41 V HA -0.035 4.085 4.120 -0.000 0.000 0.247 41 V C 2.850 178.957 176.094 0.022 0.000 1.048 41 V CA 1.550 63.855 62.300 0.008 0.000 1.049 41 V CB -1.289 30.540 31.823 0.010 0.000 0.672 41 V HN 0.602 nan 8.190 nan 0.000 0.457 42 A N -0.463 122.375 122.820 0.030 0.000 1.902 42 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 42 A C 2.571 180.180 177.584 0.041 0.000 1.181 42 A CA 2.262 54.325 52.037 0.043 0.000 0.623 42 A CB -0.836 18.191 19.000 0.044 0.000 0.818 42 A HN 0.487 nan 8.150 nan 0.000 0.443 43 S N -0.618 115.099 115.700 0.030 0.000 2.368 43 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 43 S C 2.310 176.928 174.600 0.029 0.000 1.030 43 S CA 2.021 60.238 58.200 0.028 0.000 0.999 43 S CB -0.462 62.749 63.200 0.017 0.000 0.844 43 S HN 0.640 nan 8.310 nan 0.000 0.459 44 S N 0.131 115.843 115.700 0.020 0.000 2.423 44 S HA 0.011 4.481 4.470 -0.000 0.000 0.231 44 S C 1.765 176.387 174.600 0.036 0.000 1.014 44 S CA 0.938 59.147 58.200 0.016 0.000 0.965 44 S CB -0.386 62.811 63.200 -0.005 0.000 0.785 44 S HN 0.520 nan 8.310 nan 0.000 0.495 45 I N 1.119 121.717 120.570 0.047 0.000 2.235 45 I HA -0.033 4.137 4.170 -0.000 0.000 0.241 45 I C 2.426 178.592 176.117 0.082 0.000 1.085 45 I CA 0.782 62.123 61.300 0.067 0.000 1.378 45 I CB -1.505 36.538 38.000 0.070 0.000 1.076 45 I HN 0.170 nan 8.210 nan 0.000 0.415 46 V N 1.791 121.751 119.914 0.077 0.000 2.252 46 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 46 V C 2.897 179.050 176.094 0.099 0.000 1.056 46 V CA 2.179 64.532 62.300 0.088 0.000 1.022 46 V CB -1.258 30.610 31.823 0.075 0.000 0.641 46 V HN 0.479 nan 8.190 nan 0.000 0.445 47 A N -0.941 121.929 122.820 0.084 0.000 1.892 47 A HA -0.358 3.962 4.320 -0.000 0.000 0.218 47 A C 2.168 179.833 177.584 0.135 0.000 1.188 47 A CA 2.430 54.521 52.037 0.090 0.000 0.631 47 A CB -0.630 18.400 19.000 0.050 0.000 0.822 47 A HN 0.667 nan 8.150 nan 0.000 0.447 48 Q N -0.616 119.262 119.800 0.130 0.000 2.096 48 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 48 Q C 2.184 178.308 176.000 0.206 0.000 0.982 48 Q CA 1.524 57.442 55.803 0.192 0.000 0.850 48 Q CB -0.352 28.475 28.738 0.149 0.000 0.901 48 Q HN 0.708 nan 8.270 nan 0.000 0.422 49 L N 0.313 121.621 121.223 0.141 0.000 1.994 49 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 49 L C 2.395 179.323 176.870 0.098 0.000 1.071 49 L CA 1.010 55.913 54.840 0.106 0.000 0.745 49 L CB -0.529 41.588 42.059 0.096 0.000 0.892 49 L HN 0.285 nan 8.230 nan 0.000 0.431 50 L N -1.039 120.259 121.223 0.126 0.000 2.081 50 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 50 L C 2.602 179.552 176.870 0.133 0.000 1.080 50 L CA 1.389 56.299 54.840 0.118 0.000 0.754 50 L CB -0.529 41.613 42.059 0.139 0.000 0.893 50 L HN 0.249 nan 8.230 nan 0.000 0.433 51 F N 0.054 120.020 119.950 0.028 0.000 2.163 51 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 51 F C 2.085 177.894 175.800 0.016 0.000 1.094 51 F CA 1.152 59.165 58.000 0.022 0.000 1.290 51 F CB -0.163 38.853 39.000 0.026 0.000 1.017 51 F HN -0.136 nan 8.300 nan 0.000 0.483 52 L N 0.988 122.093 121.223 -0.197 0.000 2.046 52 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 52 L C 2.512 179.248 176.870 -0.222 0.000 1.077 52 L CA 1.878 56.544 54.840 -0.289 0.000 0.747 52 L CB -1.407 40.600 42.059 -0.086 0.000 0.896 52 L HN 0.328 nan 8.230 nan 0.000 0.432 53 E N -0.828 119.296 120.200 -0.127 0.000 2.265 53 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 53 E C 2.028 178.553 176.600 -0.126 0.000 0.996 53 E CA 0.923 57.256 56.400 -0.112 0.000 0.832 53 E CB 0.218 29.859 29.700 -0.097 0.000 0.756 53 E HN 0.479 nan 8.360 nan 0.000 0.491 54 A N 1.442 124.175 122.820 -0.144 0.000 1.840 54 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 54 A C 1.907 179.392 177.584 -0.164 0.000 1.198 54 A CA 0.987 52.953 52.037 -0.117 0.000 0.608 54 A CB -0.339 18.629 19.000 -0.054 0.000 0.839 54 A HN 0.169 nan 8.150 nan 0.000 0.443 55 E N -0.189 119.827 120.200 -0.306 0.000 2.396 55 E HA -0.098 4.252 4.350 -0.000 0.000 0.200 55 E C -0.526 175.971 176.600 -0.171 0.000 1.023 55 E CA 1.014 57.247 56.400 -0.278 0.000 0.857 55 E CB -0.045 29.372 29.700 -0.471 0.000 0.775 55 E HN 0.555 nan 8.360 nan 0.000 0.525 56 D N -1.301 119.010 120.400 -0.148 0.000 2.550 56 D HA -0.015 4.625 4.640 -0.000 0.000 0.135 56 D C -2.558 173.687 176.300 -0.092 0.000 1.072 56 D CA -0.603 53.337 54.000 -0.100 0.000 1.405 56 D CB 0.650 41.398 40.800 -0.087 0.000 1.961 56 D HN -0.160 nan 8.370 nan 0.000 0.712 57 P HA 0.089 nan 4.420 nan 0.000 0.258 57 P C 0.414 177.676 177.300 -0.063 0.000 1.319 57 P CA 0.529 63.581 63.100 -0.079 0.000 0.785 57 P CB 0.441 32.093 31.700 -0.081 0.000 1.252 58 E N -0.679 119.489 120.200 -0.053 0.000 2.467 58 E HA 0.116 4.466 4.350 -0.000 0.000 0.213 58 E C 0.247 176.828 176.600 -0.031 0.000 0.823 58 E CA -0.160 56.217 56.400 -0.039 0.000 1.233 58 E CB 0.403 30.083 29.700 -0.034 0.000 1.233 58 E HN 0.240 nan 8.360 nan 0.000 0.585 59 K N 2.209 122.589 120.400 -0.034 0.000 2.298 59 K HA 0.115 4.434 4.320 -0.000 0.000 0.280 59 K C -0.485 176.105 176.600 -0.016 0.000 1.032 59 K CA -0.429 55.844 56.287 -0.023 0.000 0.958 59 K CB 0.668 33.153 32.500 -0.025 0.000 0.978 59 K HN -0.056 nan 8.250 nan 0.000 0.472 60 D N 1.800 122.198 120.400 -0.003 0.000 2.419 60 D HA 0.035 4.675 4.640 -0.000 0.000 0.236 60 D C 0.118 176.425 176.300 0.011 0.000 1.165 60 D CA 0.501 54.506 54.000 0.008 0.000 0.882 60 D CB 0.567 41.379 40.800 0.021 0.000 1.201 60 D HN 0.281 nan 8.370 nan 0.000 0.443 61 I N 0.296 120.877 120.570 0.018 0.000 2.474 61 I HA 0.338 4.508 4.170 -0.000 0.000 0.294 61 I C 0.739 176.878 176.117 0.035 0.000 1.005 61 I CA -0.808 60.510 61.300 0.030 0.000 1.113 61 I CB 2.105 40.123 38.000 0.030 0.000 1.289 61 I HN 0.216 nan 8.210 nan 0.000 0.436 62 G N 6.314 115.151 108.800 0.062 0.000 2.377 62 G HA2 0.495 4.455 3.960 -0.000 0.000 0.316 62 G HA3 0.495 4.455 3.960 -0.000 0.000 0.316 62 G C -1.064 173.862 174.900 0.044 0.000 1.115 62 G CA -0.276 44.843 45.100 0.032 0.000 0.952 62 G HN 0.359 nan 8.290 nan 0.000 0.441 63 L N 4.009 125.191 121.223 -0.068 0.000 2.297 63 L HA 0.511 4.851 4.340 -0.000 0.000 0.277 63 L C -1.106 175.698 176.870 -0.111 0.000 1.040 63 L CA -1.589 53.249 54.840 -0.003 0.000 0.867 63 L CB -0.109 41.965 42.059 0.025 0.000 1.244 63 L HN 0.454 nan 8.230 nan 0.000 0.433 64 Y N 5.350 125.695 120.300 0.075 0.000 2.359 64 Y HA 0.453 5.003 4.550 -0.000 0.000 0.334 64 Y C 0.289 176.233 175.900 0.074 0.000 1.058 64 Y CA 0.033 58.177 58.100 0.073 0.000 1.244 64 Y CB 0.714 39.215 38.460 0.068 0.000 1.187 64 Y HN 0.408 nan 8.280 nan 0.000 0.510 65 I N 3.854 124.513 120.570 0.148 0.000 2.406 65 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 65 I C -0.486 175.701 176.117 0.115 0.000 0.999 65 I CA -0.734 60.636 61.300 0.117 0.000 1.124 65 I CB 1.623 39.668 38.000 0.075 0.000 1.289 65 I HN 0.545 nan 8.210 nan 0.000 0.441 66 N N 4.290 123.052 118.700 0.104 0.000 2.685 66 N HA 0.273 5.013 4.740 -0.000 0.000 0.252 66 N C -1.719 173.833 175.510 0.070 0.000 1.261 66 N CA -0.099 53.003 53.050 0.088 0.000 0.768 66 N CB 1.431 39.974 38.487 0.094 0.000 1.304 66 N HN 0.596 nan 8.380 nan 0.000 0.536 67 S N 2.357 118.093 115.700 0.059 0.000 2.546 67 S HA 0.651 5.121 4.470 -0.000 0.000 0.274 67 S C -2.411 172.209 174.600 0.034 0.000 1.121 67 S CA -1.216 57.012 58.200 0.047 0.000 0.887 67 S CB 1.782 65.012 63.200 0.051 0.000 1.094 67 S HN 0.316 nan 8.310 nan 0.000 0.474 68 P HA 0.311 nan 4.420 nan 0.000 0.255 68 P C 0.807 178.104 177.300 -0.004 0.000 1.248 68 P CA 0.696 63.803 63.100 0.013 0.000 0.807 68 P CB -0.048 31.667 31.700 0.025 0.000 1.150 69 G N -1.105 107.703 108.800 0.014 0.000 2.384 69 G HA2 0.308 4.268 3.960 -0.000 0.000 0.204 69 G HA3 0.308 4.268 3.960 -0.000 0.000 0.204 69 G C -0.328 174.591 174.900 0.032 0.000 1.237 69 G CA -0.322 44.790 45.100 0.021 0.000 1.060 69 G HN 0.575 nan 8.290 nan 0.000 0.514 70 G N -2.708 106.114 108.800 0.036 0.000 2.368 70 G HA2 0.546 4.506 3.960 -0.000 0.000 0.269 70 G HA3 0.546 4.506 3.960 -0.000 0.000 0.269 70 G C -0.479 174.434 174.900 0.021 0.000 1.291 70 G CA 0.599 45.717 45.100 0.029 0.000 0.903 70 G HN 1.851 nan 8.290 nan 0.000 0.483 71 V N 1.725 121.647 119.914 0.014 0.000 2.673 71 V HA 0.124 4.244 4.120 -0.000 0.000 0.303 71 V C 1.948 178.037 176.094 -0.008 0.000 1.046 71 V CA 0.558 62.859 62.300 0.002 0.000 1.126 71 V CB 0.729 32.554 31.823 0.004 0.000 0.934 71 V HN 0.604 nan 8.190 nan 0.000 0.487 72 I N 3.559 124.111 120.570 -0.030 0.000 2.113 72 I HA -0.202 3.968 4.170 -0.000 0.000 0.238 72 I C 2.626 178.721 176.117 -0.037 0.000 1.070 72 I CA 1.955 63.218 61.300 -0.062 0.000 1.332 72 I CB -0.600 37.348 38.000 -0.087 0.000 1.044 72 I HN 0.931 nan 8.210 nan 0.000 0.402 73 T N -2.036 112.506 114.554 -0.019 0.000 2.929 73 T HA -0.099 4.251 4.350 -0.000 0.000 0.271 73 T C 1.861 176.575 174.700 0.023 0.000 1.085 73 T CA 1.503 63.604 62.100 0.002 0.000 1.125 73 T CB -0.419 68.448 68.868 -0.001 0.000 0.874 73 T HN 0.215 nan 8.240 nan 0.000 0.494 74 S N 1.396 117.109 115.700 0.021 0.000 2.371 74 S HA 0.130 4.600 4.470 -0.000 0.000 0.224 74 S C 2.411 177.049 174.600 0.063 0.000 1.029 74 S CA 0.910 59.131 58.200 0.036 0.000 0.978 74 S CB -0.884 62.332 63.200 0.028 0.000 0.833 74 S HN 0.748 nan 8.310 nan 0.000 0.466 75 G N 1.162 110.003 108.800 0.068 0.000 2.464 75 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.217 75 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.217 75 G C 1.253 176.272 174.900 0.198 0.000 1.138 75 G CA 0.218 45.391 45.100 0.122 0.000 0.793 75 G HN 0.307 nan 8.290 nan 0.000 0.539 76 L N 2.016 123.332 121.223 0.156 0.000 2.083 76 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 76 L C 3.179 180.176 176.870 0.212 0.000 1.083 76 L CA 1.990 56.977 54.840 0.246 0.000 0.752 76 L CB -0.640 41.501 42.059 0.137 0.000 0.899 76 L HN 0.399 nan 8.230 nan 0.000 0.433 77 S N -1.346 114.425 115.700 0.119 0.000 2.402 77 S HA -0.112 4.358 4.470 -0.000 0.000 0.229 77 S C 2.054 176.708 174.600 0.090 0.000 1.021 77 S CA 0.963 59.205 58.200 0.070 0.000 0.974 77 S CB -0.582 62.644 63.200 0.042 0.000 0.800 77 S HN 0.417 nan 8.310 nan 0.000 0.484 78 I N 0.274 120.926 120.570 0.136 0.000 2.233 78 I HA -0.086 4.084 4.170 -0.000 0.000 0.243 78 I C 2.583 178.810 176.117 0.184 0.000 1.093 78 I CA 1.606 62.992 61.300 0.144 0.000 1.380 78 I CB -0.542 37.547 38.000 0.148 0.000 1.067 78 I HN 0.333 nan 8.210 nan 0.000 0.413 79 Y N 2.191 122.558 120.300 0.111 0.000 2.097 79 Y HA -0.313 4.237 4.550 -0.000 0.000 0.282 79 Y C 2.058 178.009 175.900 0.085 0.000 1.152 79 Y CA 1.761 59.924 58.100 0.105 0.000 1.136 79 Y CB -0.676 37.900 38.460 0.193 0.000 0.975 79 Y HN 0.151 nan 8.280 nan 0.000 0.498 80 D N -0.620 119.640 120.400 -0.233 0.000 2.178 80 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 80 D C 2.085 178.321 176.300 -0.107 0.000 0.980 80 D CA 1.857 55.658 54.000 -0.331 0.000 0.842 80 D CB -0.285 40.395 40.800 -0.198 0.000 0.948 80 D HN 0.435 nan 8.370 nan 0.000 0.472 81 T N 0.092 114.649 114.554 0.006 0.000 2.951 81 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 81 T C 2.023 176.801 174.700 0.131 0.000 1.073 81 T CA 0.621 62.798 62.100 0.129 0.000 1.134 81 T CB -0.034 68.907 68.868 0.123 0.000 0.884 81 T HN 0.163 nan 8.240 nan 0.000 0.479 82 M N 1.279 120.917 119.600 0.064 0.000 2.132 82 M HA -0.049 4.431 4.480 -0.000 0.000 0.263 82 M C 1.778 178.094 176.300 0.028 0.000 1.065 82 M CA 1.240 56.573 55.300 0.054 0.000 1.122 82 M CB -0.259 32.386 32.600 0.075 0.000 1.365 82 M HN 0.084 nan 8.290 nan 0.000 0.411 83 N N -0.546 118.146 118.700 -0.014 0.000 2.424 83 N HA -0.016 4.724 4.740 -0.000 0.000 0.178 83 N C 1.272 176.820 175.510 0.063 0.000 1.060 83 N CA 0.577 53.619 53.050 -0.013 0.000 0.901 83 N CB -0.172 38.263 38.487 -0.088 0.000 0.979 83 N HN 0.216 nan 8.380 nan 0.000 0.451 84 F N 2.620 122.521 119.950 -0.082 0.000 2.128 84 F HA 0.124 4.651 4.527 -0.000 0.000 0.295 84 F C 1.023 176.802 175.800 -0.035 0.000 1.100 84 F CA 0.078 58.044 58.000 -0.057 0.000 1.260 84 F CB -0.424 38.546 39.000 -0.051 0.000 1.009 84 F HN -0.140 nan 8.300 nan 0.000 0.476 85 I N -1.045 119.446 120.570 -0.132 0.000 3.194 85 I HA 0.154 4.324 4.170 -0.000 0.000 0.283 85 I C 1.643 177.661 176.117 -0.166 0.000 1.199 85 I CA -0.577 60.581 61.300 -0.237 0.000 1.328 85 I CB 0.457 38.397 38.000 -0.100 0.000 1.404 85 I HN -0.062 nan 8.210 nan 0.000 0.618 86 R N 1.496 121.901 120.500 -0.157 0.000 2.062 86 R HA 0.208 4.548 4.340 -0.000 0.000 0.226 86 R C -1.762 174.498 176.300 -0.067 0.000 1.125 86 R CA 0.507 56.543 56.100 -0.107 0.000 0.966 86 R CB -1.381 28.856 30.300 -0.105 0.000 0.861 86 R HN 0.594 nan 8.270 nan 0.000 0.433 87 P HA 0.010 nan 4.420 nan 0.000 0.267 87 P C -1.148 176.139 177.300 -0.021 0.000 1.200 87 P CA 0.309 63.386 63.100 -0.038 0.000 0.772 87 P CB 0.440 32.117 31.700 -0.038 0.000 0.855 88 D N 0.830 121.223 120.400 -0.011 0.000 2.350 88 D HA 0.148 4.788 4.640 -0.000 0.000 0.249 88 D C -0.379 175.927 176.300 0.009 0.000 1.119 88 D CA 0.143 54.143 54.000 0.000 0.000 0.886 88 D CB 0.482 41.285 40.800 0.005 0.000 1.195 88 D HN -0.064 nan 8.370 nan 0.000 0.437 89 V N 2.169 122.092 119.914 0.015 0.000 2.311 89 V HA 0.173 4.293 4.120 -0.000 0.000 0.275 89 V C 0.500 176.607 176.094 0.021 0.000 1.022 89 V CA -0.738 61.576 62.300 0.022 0.000 0.830 89 V CB 1.179 33.021 31.823 0.032 0.000 1.012 89 V HN 0.483 nan 8.190 nan 0.000 0.452 90 S N 4.590 120.305 115.700 0.026 0.000 2.499 90 S HA 0.399 4.869 4.470 -0.000 0.000 0.275 90 S C 0.418 175.018 174.600 0.001 0.000 1.257 90 S CA -0.382 57.845 58.200 0.045 0.000 1.050 90 S CB 0.481 63.739 63.200 0.097 0.000 0.937 90 S HN 0.950 nan 8.310 nan 0.000 0.490 91 T N 3.542 118.099 114.554 0.006 0.000 2.837 91 T HA 0.669 5.019 4.350 -0.000 0.000 0.285 91 T C -0.212 174.475 174.700 -0.021 0.000 0.984 91 T CA -0.749 61.334 62.100 -0.029 0.000 1.049 91 T CB 0.430 69.288 68.868 -0.017 0.000 0.947 91 T HN 0.558 nan 8.240 nan 0.000 0.472 92 I N 2.412 122.904 120.570 -0.130 0.000 2.468 92 I HA 0.303 4.473 4.170 -0.000 0.000 0.285 92 I C -0.110 176.004 176.117 -0.004 0.000 1.039 92 I CA -0.940 60.293 61.300 -0.111 0.000 1.074 92 I CB 1.730 39.444 38.000 -0.478 0.000 1.228 92 I HN 0.796 nan 8.210 nan 0.000 0.436 93 C N 8.875 128.213 119.300 0.065 0.000 2.415 93 C HA 0.693 5.153 4.460 -0.000 0.000 0.369 93 C C 0.179 175.239 174.990 0.118 0.000 1.279 93 C CA -0.412 58.658 59.018 0.086 0.000 1.886 93 C CB -0.993 26.786 27.740 0.066 0.000 2.468 93 C HN 0.696 nan 8.230 nan 0.000 0.553 94 I N 5.000 125.651 120.570 0.134 0.000 2.608 94 I HA 0.784 4.954 4.170 -0.000 0.000 0.295 94 I C 0.597 176.777 176.117 0.105 0.000 1.049 94 I CA 0.217 61.596 61.300 0.133 0.000 1.063 94 I CB 1.777 39.876 38.000 0.164 0.000 1.248 94 I HN 0.943 nan 8.210 nan 0.000 0.424 95 G N 5.264 114.120 108.800 0.094 0.000 4.610 95 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.323 95 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.323 95 G C -0.033 174.913 174.900 0.076 0.000 1.377 95 G CA 0.902 46.050 45.100 0.080 0.000 1.023 95 G HN 1.243 nan 8.290 nan 0.000 0.755 96 Q N -1.255 118.589 119.800 0.073 0.000 2.590 96 Q HA 0.765 5.105 4.340 -0.000 0.000 0.295 96 Q C -0.953 175.081 176.000 0.057 0.000 0.973 96 Q CA -0.437 55.405 55.803 0.066 0.000 0.768 96 Q CB 1.827 30.605 28.738 0.068 0.000 1.479 96 Q HN 2.098 nan 8.270 nan 0.000 0.419 97 A N 0.275 123.120 122.820 0.041 0.000 2.476 97 A HA 0.854 5.174 4.320 -0.000 0.000 0.280 97 A C -1.349 176.232 177.584 -0.005 0.000 1.081 97 A CA 0.102 52.157 52.037 0.029 0.000 0.753 97 A CB 1.212 20.233 19.000 0.034 0.000 1.248 97 A HN 1.034 nan 8.150 nan 0.000 0.424 98 A N 1.588 124.391 122.820 -0.028 0.000 2.479 98 A HA 0.958 5.278 4.320 -0.000 0.000 0.296 98 A C 0.683 178.189 177.584 -0.130 0.000 1.121 98 A CA 0.370 52.339 52.037 -0.113 0.000 0.743 98 A CB 0.847 19.765 19.000 -0.137 0.000 1.323 98 A HN 2.657 nan 8.150 nan 0.000 0.415 99 S N -0.488 115.042 115.700 -0.284 0.000 4.050 99 S HA -0.347 4.123 4.470 -0.000 0.000 0.602 99 S C 1.558 176.160 174.600 0.003 0.000 2.030 99 S CA 2.730 60.793 58.200 -0.228 0.000 4.208 99 S CB -1.277 61.843 63.200 -0.134 0.000 0.290 99 S HN 2.130 nan 8.310 nan 0.000 0.615 100 M N 2.485 122.110 119.600 0.042 0.000 2.260 100 M HA 0.083 4.563 4.480 -0.000 0.000 0.261 100 M C 1.921 178.304 176.300 0.139 0.000 1.066 100 M CA 2.802 58.149 55.300 0.079 0.000 1.082 100 M CB -1.482 31.145 32.600 0.044 0.000 1.388 100 M HN 0.655 nan 8.290 nan 0.000 0.419 101 G N -0.968 107.878 108.800 0.076 0.000 2.404 101 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.215 101 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.215 101 G C 1.559 176.502 174.900 0.071 0.000 1.174 101 G CA 0.975 46.118 45.100 0.071 0.000 0.780 101 G HN 0.657 nan 8.290 nan 0.000 0.537 102 A N 0.490 123.342 122.820 0.053 0.000 1.877 102 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 102 A C 2.169 179.798 177.584 0.075 0.000 1.186 102 A CA 1.621 53.685 52.037 0.046 0.000 0.620 102 A CB -0.659 18.353 19.000 0.019 0.000 0.822 102 A HN 0.388 nan 8.150 nan 0.000 0.443 103 F N 0.775 120.702 119.950 -0.038 0.000 2.063 103 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 103 F C 1.972 177.724 175.800 -0.080 0.000 1.109 103 F CA 2.120 60.080 58.000 -0.067 0.000 1.212 103 F CB -0.364 38.589 39.000 -0.077 0.000 0.973 103 F HN 0.159 nan 8.300 nan 0.000 0.480 104 L N -0.583 120.671 121.223 0.052 0.000 2.046 104 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 104 L C 2.450 179.279 176.870 -0.068 0.000 1.077 104 L CA 0.971 55.796 54.840 -0.026 0.000 0.747 104 L CB -0.878 41.246 42.059 0.108 0.000 0.896 104 L HN 0.297 nan 8.230 nan 0.000 0.432 105 L N 0.351 121.555 121.223 -0.032 0.000 2.013 105 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 105 L C 2.748 179.573 176.870 -0.075 0.000 1.073 105 L CA 2.341 57.163 54.840 -0.031 0.000 0.753 105 L CB -0.612 41.444 42.059 -0.006 0.000 0.890 105 L HN 0.381 nan 8.230 nan 0.000 0.432 106 S N -2.790 112.837 115.700 -0.122 0.000 2.515 106 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 106 S C 1.708 176.190 174.600 -0.196 0.000 0.987 106 S CA 0.738 58.849 58.200 -0.149 0.000 0.936 106 S CB -1.362 61.744 63.200 -0.155 0.000 0.766 106 S HN 0.532 nan 8.310 nan 0.000 0.528 107 C N 2.122 121.285 119.300 -0.228 0.000 2.697 107 C HA 0.466 4.926 4.460 -0.000 0.000 0.267 107 C C 1.729 176.703 174.990 -0.027 0.000 1.278 107 C CA -0.882 58.043 59.018 -0.154 0.000 1.708 107 C CB -1.751 25.885 27.740 -0.173 0.000 1.860 107 C HN 0.711 nan 8.230 nan 0.000 0.589 108 G N 0.585 109.357 108.800 -0.047 0.000 2.636 108 G HA2 0.439 4.399 3.960 -0.000 0.000 0.246 108 G HA3 0.439 4.399 3.960 -0.000 0.000 0.246 108 G C 0.218 175.100 174.900 -0.030 0.000 1.216 108 G CA 0.125 45.211 45.100 -0.024 0.000 0.854 108 G HN 0.632 nan 8.290 nan 0.000 0.572 109 A N 1.535 124.345 122.820 -0.016 0.000 2.566 109 A HA 0.255 4.575 4.320 -0.000 0.000 0.245 109 A C 0.863 178.417 177.584 -0.049 0.000 1.056 109 A CA 0.025 52.050 52.037 -0.020 0.000 0.757 109 A CB 0.092 19.088 19.000 -0.005 0.000 0.979 109 A HN 0.511 nan 8.150 nan 0.000 0.508 110 K N 1.680 122.052 120.400 -0.048 0.000 2.473 110 K HA 0.137 4.457 4.320 -0.000 0.000 0.277 110 K C 1.383 177.934 176.600 -0.081 0.000 1.052 110 K CA 1.396 57.643 56.287 -0.066 0.000 1.114 110 K CB -0.149 32.322 32.500 -0.048 0.000 0.869 110 K HN 1.646 nan 8.250 nan 0.000 0.481 111 G N 3.190 111.913 108.800 -0.129 0.000 2.234 111 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.235 111 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.235 111 G C 0.466 175.212 174.900 -0.256 0.000 0.997 111 G CA 0.232 45.239 45.100 -0.153 0.000 0.623 111 G HN 0.547 nan 8.290 nan 0.000 0.514 112 K N 0.168 120.425 120.400 -0.238 0.000 2.564 112 K HA 0.270 4.590 4.320 -0.000 0.000 0.205 112 K C 0.483 176.877 176.600 -0.345 0.000 1.053 112 K CA -0.452 55.690 56.287 -0.242 0.000 1.072 112 K CB 0.772 33.334 32.500 0.103 0.000 0.822 112 K HN 0.206 nan 8.250 nan 0.000 0.497 113 R N 1.100 121.324 120.500 -0.459 0.000 2.235 113 R HA 0.272 4.612 4.340 -0.000 0.000 0.338 113 R C -0.720 175.328 176.300 -0.420 0.000 1.087 113 R CA -0.114 55.818 56.100 -0.281 0.000 0.948 113 R CB 0.159 30.348 30.300 -0.186 0.000 1.099 113 R HN -0.049 nan 8.270 nan 0.000 0.483 114 F N 0.039 119.955 119.950 -0.056 0.000 2.518 114 F HA 0.555 5.082 4.527 -0.000 0.000 0.338 114 F C 0.743 176.524 175.800 -0.032 0.000 1.065 114 F CA -0.717 57.257 58.000 -0.043 0.000 1.012 114 F CB 1.918 40.888 39.000 -0.050 0.000 1.297 114 F HN 0.265 nan 8.300 nan 0.000 0.489 115 S N 0.609 116.440 115.700 0.219 0.000 2.542 115 S HA 0.538 5.008 4.470 -0.000 0.000 0.276 115 S C -1.406 173.259 174.600 0.107 0.000 1.148 115 S CA -0.789 57.485 58.200 0.123 0.000 0.886 115 S CB 0.625 63.867 63.200 0.071 0.000 1.109 115 S HN 0.576 nan 8.310 nan 0.000 0.458 116 L N 5.135 126.412 121.223 0.089 0.000 2.436 116 L HA 0.378 4.718 4.340 -0.000 0.000 0.265 116 L C -0.902 175.970 176.870 0.003 0.000 1.168 116 L CA -2.005 52.873 54.840 0.063 0.000 0.815 116 L CB 0.673 42.785 42.059 0.088 0.000 1.109 116 L HN 0.613 nan 8.230 nan 0.000 0.462 117 P HA -0.237 nan 4.420 nan 0.000 0.218 117 P C 0.658 177.697 177.300 -0.435 0.000 1.154 117 P CA 1.789 64.720 63.100 -0.282 0.000 0.872 117 P CB 0.031 31.501 31.700 -0.383 0.000 0.790 118 H N -1.389 117.701 119.070 0.032 0.000 2.469 118 H HA 0.356 4.912 4.556 -0.000 0.000 0.286 118 H C 0.389 175.734 175.328 0.029 0.000 1.106 118 H CA -0.222 55.841 56.048 0.025 0.000 1.055 118 H CB 0.204 29.977 29.762 0.019 0.000 1.618 118 H HN 0.109 nan 8.280 nan 0.000 0.559 119 S N 1.574 117.327 115.700 0.089 0.000 2.610 119 S HA 0.393 4.863 4.470 -0.000 0.000 0.273 119 S C 0.721 175.360 174.600 0.064 0.000 1.274 119 S CA -0.744 57.504 58.200 0.081 0.000 1.023 119 S CB 1.592 64.835 63.200 0.072 0.000 0.962 119 S HN 0.279 nan 8.310 nan 0.000 0.523 120 R N 0.914 121.455 120.500 0.069 0.000 2.589 120 R HA 0.617 4.957 4.340 -0.000 0.000 0.293 120 R C -1.188 175.147 176.300 0.059 0.000 0.963 120 R CA -0.669 55.474 56.100 0.072 0.000 0.905 120 R CB 0.730 31.093 30.300 0.105 0.000 1.144 120 R HN 0.418 nan 8.270 nan 0.000 0.459 121 I N 2.413 123.006 120.570 0.038 0.000 2.545 121 I HA 0.467 4.637 4.170 -0.000 0.000 0.292 121 I C -0.122 175.965 176.117 -0.050 0.000 1.040 121 I CA -0.367 60.934 61.300 0.002 0.000 1.068 121 I CB 1.842 39.844 38.000 0.002 0.000 1.251 121 I HN 0.314 nan 8.210 nan 0.000 0.424 122 M N 7.751 127.278 119.600 -0.120 0.000 2.433 122 M HA 0.650 5.130 4.480 -0.000 0.000 0.290 122 M C -1.928 174.241 176.300 -0.217 0.000 1.173 122 M CA -0.566 54.570 55.300 -0.274 0.000 0.905 122 M CB 2.389 34.601 32.600 -0.646 0.000 1.692 122 M HN 0.600 nan 8.290 nan 0.000 0.462 123 I N 1.385 121.872 120.570 -0.140 0.000 2.828 123 I HA 0.780 4.950 4.170 -0.000 0.000 0.302 123 I C -0.987 175.144 176.117 0.024 0.000 1.101 123 I CA -0.595 60.675 61.300 -0.050 0.000 1.031 123 I CB 2.568 40.597 38.000 0.049 0.000 1.231 123 I HN 0.953 nan 8.210 nan 0.000 0.427 124 H N 1.586 120.630 119.070 -0.043 0.000 2.905 124 H HA 0.448 5.004 4.556 -0.000 0.000 0.280 124 H C -1.683 173.617 175.328 -0.047 0.000 1.445 124 H CA -1.247 54.772 56.048 -0.049 0.000 1.165 124 H CB 1.114 30.839 29.762 -0.061 0.000 1.857 124 H HN 0.769 nan 8.280 nan 0.000 0.567 125 Q N 0.699 120.421 119.800 -0.129 0.000 2.249 125 Q HA 0.501 4.841 4.340 -0.000 0.000 0.226 125 Q C -2.564 173.157 176.000 -0.465 0.000 0.983 125 Q CA -2.068 53.610 55.803 -0.208 0.000 0.930 125 Q CB 1.257 29.909 28.738 -0.143 0.000 1.193 125 Q HN 0.373 nan 8.270 nan 0.000 0.508 126 P HA 0.124 nan 4.420 nan 0.000 0.274 126 P C -0.965 176.186 177.300 -0.250 0.000 1.231 126 P CA -0.085 62.851 63.100 -0.274 0.000 0.790 126 P CB 0.815 32.416 31.700 -0.165 0.000 0.951 127 L N 0.945 122.050 121.223 -0.196 0.000 2.322 127 L HA 0.873 5.213 4.340 -0.000 0.000 0.269 127 L C 0.994 177.820 176.870 -0.074 0.000 1.012 127 L CA -0.312 54.454 54.840 -0.124 0.000 0.815 127 L CB 1.982 43.988 42.059 -0.087 0.000 1.295 127 L HN 0.654 nan 8.230 nan 0.000 0.438 128 G N -0.160 108.608 108.800 -0.053 0.000 2.435 128 G HA2 0.627 4.587 3.960 -0.000 0.000 0.296 128 G HA3 0.627 4.587 3.960 -0.000 0.000 0.296 128 G C -1.469 173.413 174.900 -0.029 0.000 1.240 128 G CA 0.045 45.122 45.100 -0.038 0.000 0.872 128 G HN 0.915 nan 8.290 nan 0.000 0.480 129 G N -1.662 107.124 108.800 -0.024 0.000 2.632 129 G HA2 0.866 4.826 3.960 -0.000 0.000 0.292 129 G HA3 0.866 4.826 3.960 -0.000 0.000 0.292 129 G C -1.108 173.782 174.900 -0.017 0.000 1.465 129 G CA 0.578 45.667 45.100 -0.019 0.000 0.824 129 G HN 1.948 nan 8.290 nan 0.000 0.509 130 A N 0.205 123.017 122.820 -0.015 0.000 2.539 130 A HA 0.956 5.276 4.320 -0.000 0.000 0.296 130 A C -0.802 176.776 177.584 -0.010 0.000 1.073 130 A CA -0.585 51.444 52.037 -0.013 0.000 0.700 130 A CB 2.359 21.351 19.000 -0.014 0.000 1.296 130 A HN 0.985 nan 8.150 nan 0.000 0.405 131 Q N 0.293 120.088 119.800 -0.009 0.000 2.378 131 Q HA 0.519 4.859 4.340 -0.000 0.000 0.262 131 Q C -0.272 175.724 176.000 -0.006 0.000 0.978 131 Q CA 0.301 56.099 55.803 -0.007 0.000 0.918 131 Q CB 1.894 30.629 28.738 -0.006 0.000 1.415 131 Q HN 2.512 nan 8.270 nan 0.000 0.409 132 G N 2.041 110.838 108.800 -0.006 0.000 2.250 132 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.196 132 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.196 132 G C -1.276 173.621 174.900 -0.005 0.000 1.308 132 G CA -0.791 44.306 45.100 -0.005 0.000 1.207 132 G HN 0.545 nan 8.290 nan 0.000 0.505 133 Q N 0.217 120.014 119.800 -0.005 0.000 2.394 133 Q HA 0.492 4.832 4.340 -0.000 0.000 0.248 133 Q C 1.660 177.656 176.000 -0.006 0.000 0.992 133 Q CA 0.151 55.951 55.803 -0.005 0.000 0.888 133 Q CB 1.378 30.113 28.738 -0.005 0.000 1.257 133 Q HN 1.080 nan 8.270 nan 0.000 0.462 134 A N 1.875 124.691 122.820 -0.006 0.000 1.978 134 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 134 A C 2.084 179.664 177.584 -0.007 0.000 1.170 134 A CA 1.848 53.881 52.037 -0.006 0.000 0.636 134 A CB -0.293 18.703 19.000 -0.006 0.000 0.810 134 A HN 0.712 nan 8.150 nan 0.000 0.448 135 S N 0.275 115.971 115.700 -0.006 0.000 2.356 135 S HA -0.142 4.328 4.470 -0.000 0.000 0.223 135 S C 1.542 176.138 174.600 -0.007 0.000 1.032 135 S CA 1.420 59.617 58.200 -0.006 0.000 1.005 135 S CB -0.362 62.834 63.200 -0.006 0.000 0.867 135 S HN 0.659 nan 8.310 nan 0.000 0.449 136 D N 1.173 121.568 120.400 -0.007 0.000 2.183 136 D HA 0.047 4.687 4.640 -0.000 0.000 0.203 136 D C 1.864 178.159 176.300 -0.009 0.000 0.969 136 D CA 0.654 54.649 54.000 -0.008 0.000 0.842 136 D CB -0.245 40.550 40.800 -0.007 0.000 0.957 136 D HN 0.355 nan 8.370 nan 0.000 0.484 137 I N 1.145 121.710 120.570 -0.009 0.000 2.252 137 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 137 I C 2.569 178.679 176.117 -0.012 0.000 1.102 137 I CA 0.972 62.265 61.300 -0.011 0.000 1.385 137 I CB -0.158 37.837 38.000 -0.010 0.000 1.064 137 I HN -0.006 nan 8.210 nan 0.000 0.414 138 E N 1.686 121.879 120.200 -0.011 0.000 2.051 138 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 138 E C 2.327 178.920 176.600 -0.012 0.000 0.991 138 E CA 1.441 57.834 56.400 -0.011 0.000 0.799 138 E CB -0.058 29.637 29.700 -0.009 0.000 0.748 138 E HN 0.426 nan 8.360 nan 0.000 0.449 139 I N 0.932 121.496 120.570 -0.011 0.000 2.208 139 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 139 I C 2.235 178.343 176.117 -0.014 0.000 1.097 139 I CA 0.645 61.938 61.300 -0.012 0.000 1.363 139 I CB -0.169 37.825 38.000 -0.010 0.000 1.051 139 I HN 0.297 nan 8.210 nan 0.000 0.413 140 I N -0.197 120.364 120.570 -0.015 0.000 2.286 140 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 140 I C 2.716 178.820 176.117 -0.021 0.000 1.104 140 I CA 1.206 62.495 61.300 -0.018 0.000 1.397 140 I CB -1.214 36.776 38.000 -0.017 0.000 1.072 140 I HN 0.221 nan 8.210 nan 0.000 0.417 141 S N 2.738 118.426 115.700 -0.020 0.000 2.398 141 S HA -0.251 4.219 4.470 -0.000 0.000 0.220 141 S C 1.660 176.245 174.600 -0.024 0.000 1.038 141 S CA 2.405 60.592 58.200 -0.022 0.000 1.080 141 S CB -0.644 62.544 63.200 -0.019 0.000 1.039 141 S HN 0.640 nan 8.310 nan 0.000 0.419 142 N N 1.116 119.804 118.700 -0.020 0.000 2.585 142 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 142 N C 1.209 176.706 175.510 -0.022 0.000 1.102 142 N CA 1.273 54.310 53.050 -0.020 0.000 0.920 142 N CB -0.467 38.011 38.487 -0.016 0.000 0.963 142 N HN 0.566 nan 8.380 nan 0.000 0.447 143 E N 0.815 121.001 120.200 -0.023 0.000 2.112 143 E HA 0.044 4.394 4.350 -0.000 0.000 0.190 143 E C 1.597 178.178 176.600 -0.032 0.000 0.979 143 E CA 0.535 56.921 56.400 -0.024 0.000 0.814 143 E CB -0.319 29.368 29.700 -0.022 0.000 0.762 143 E HN 0.536 nan 8.360 nan 0.000 0.460 144 I N -0.051 120.497 120.570 -0.036 0.000 2.761 144 I HA -0.101 4.069 4.170 -0.000 0.000 0.261 144 I C 1.639 177.726 176.117 -0.051 0.000 1.198 144 I CA 0.475 61.746 61.300 -0.049 0.000 1.482 144 I CB 0.129 38.098 38.000 -0.052 0.000 1.100 144 I HN 0.180 nan 8.210 nan 0.000 0.445 145 L N 0.245 121.444 121.223 -0.040 0.000 2.109 145 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 145 L C 2.704 179.554 176.870 -0.034 0.000 1.086 145 L CA 0.971 55.789 54.840 -0.037 0.000 0.760 145 L CB -0.634 41.407 42.059 -0.029 0.000 0.910 145 L HN 0.237 nan 8.230 nan 0.000 0.437 146 R N 0.724 121.206 120.500 -0.030 0.000 2.070 146 R HA -0.151 4.189 4.340 -0.000 0.000 0.233 146 R C 2.308 178.589 176.300 -0.031 0.000 1.137 146 R CA 1.396 57.482 56.100 -0.024 0.000 0.945 146 R CB -0.236 30.053 30.300 -0.019 0.000 0.845 146 R HN 0.307 nan 8.270 nan 0.000 0.430 147 L N 0.829 122.026 121.223 -0.044 0.000 2.191 147 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 147 L C 2.662 179.482 176.870 -0.083 0.000 1.103 147 L CA 1.206 56.007 54.840 -0.065 0.000 0.769 147 L CB -0.338 41.673 42.059 -0.079 0.000 0.908 147 L HN 0.265 nan 8.230 nan 0.000 0.438 148 K N 0.379 120.737 120.400 -0.070 0.000 2.007 148 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 148 K C 2.109 178.682 176.600 -0.046 0.000 1.047 148 K CA 1.335 57.579 56.287 -0.071 0.000 0.937 148 K CB -0.335 32.126 32.500 -0.064 0.000 0.718 148 K HN 0.242 nan 8.250 nan 0.000 0.438 149 G N 1.983 110.765 108.800 -0.031 0.000 2.459 149 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 149 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 149 G C 1.451 176.350 174.900 -0.001 0.000 1.183 149 G CA 1.065 46.156 45.100 -0.014 0.000 0.776 149 G HN 0.318 nan 8.290 nan 0.000 0.552 150 L N -0.066 121.155 121.223 -0.002 0.000 1.990 150 L HA -0.070 4.270 4.340 -0.000 0.000 0.213 150 L C 2.852 179.747 176.870 0.041 0.000 1.072 150 L CA 2.356 57.210 54.840 0.022 0.000 0.755 150 L CB -0.398 41.670 42.059 0.015 0.000 0.889 150 L HN 0.272 nan 8.230 nan 0.000 0.432 151 M N -0.301 119.287 119.600 -0.020 0.000 2.065 151 M HA -0.247 4.233 4.480 -0.000 0.000 0.259 151 M C 1.998 178.362 176.300 0.107 0.000 1.071 151 M CA 2.317 57.611 55.300 -0.010 0.000 1.109 151 M CB -0.635 31.846 32.600 -0.198 0.000 1.313 151 M HN 0.387 nan 8.290 nan 0.000 0.408 152 N N -1.001 117.725 118.700 0.044 0.000 2.037 152 N HA -0.207 4.533 4.740 -0.000 0.000 0.196 152 N C 1.564 177.106 175.510 0.053 0.000 1.034 152 N CA 1.831 54.909 53.050 0.047 0.000 0.861 152 N CB -0.279 38.216 38.487 0.014 0.000 1.039 152 N HN 0.278 nan 8.380 nan 0.000 0.427 153 S N 0.844 116.570 115.700 0.044 0.000 2.370 153 S HA -0.100 4.370 4.470 -0.000 0.000 0.226 153 S C 1.968 176.597 174.600 0.048 0.000 1.033 153 S CA 0.892 59.114 58.200 0.037 0.000 1.011 153 S CB -0.283 62.938 63.200 0.035 0.000 0.852 153 S HN 0.278 nan 8.310 nan 0.000 0.457 154 I N 1.021 121.643 120.570 0.088 0.000 2.493 154 I HA -0.130 4.040 4.170 -0.000 0.000 0.254 154 I C 1.929 178.046 176.117 0.000 0.000 1.160 154 I CA 0.903 62.242 61.300 0.066 0.000 1.445 154 I CB -0.310 37.766 38.000 0.126 0.000 1.086 154 I HN 0.248 nan 8.210 nan 0.000 0.433 155 L N 0.363 121.621 121.223 0.059 0.000 2.072 155 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 155 L C 2.902 179.767 176.870 -0.008 0.000 1.079 155 L CA 1.088 55.945 54.840 0.029 0.000 0.752 155 L CB -0.689 41.437 42.059 0.111 0.000 0.906 155 L HN 0.203 nan 8.230 nan 0.000 0.436 156 A N 0.846 123.663 122.820 -0.004 0.000 1.859 156 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 156 A C 2.146 179.700 177.584 -0.050 0.000 1.198 156 A CA 2.056 54.071 52.037 -0.037 0.000 0.629 156 A CB -0.833 18.153 19.000 -0.023 0.000 0.830 156 A HN 0.632 nan 8.150 nan 0.000 0.446 157 Q N -0.664 119.118 119.800 -0.031 0.000 2.515 157 Q HA 0.013 4.353 4.340 -0.000 0.000 0.212 157 Q C 0.949 176.922 176.000 -0.045 0.000 0.970 157 Q CA 1.374 57.158 55.803 -0.032 0.000 0.941 157 Q CB -0.495 28.238 28.738 -0.009 0.000 0.998 157 Q HN 0.818 nan 8.270 nan 0.000 0.518 158 N N 0.015 118.676 118.700 -0.065 0.000 2.407 158 N HA 0.003 4.743 4.740 -0.000 0.000 0.182 158 N C 1.097 176.558 175.510 -0.081 0.000 1.079 158 N CA 0.662 53.663 53.050 -0.082 0.000 0.882 158 N CB 0.612 39.020 38.487 -0.132 0.000 1.106 158 N HN 0.337 nan 8.380 nan 0.000 0.461 159 S N -1.013 114.634 115.700 -0.087 0.000 2.505 159 S HA 0.306 4.776 4.470 -0.000 0.000 0.216 159 S C 1.428 175.940 174.600 -0.147 0.000 1.018 159 S CA 0.411 58.542 58.200 -0.114 0.000 0.911 159 S CB 0.962 64.079 63.200 -0.140 0.000 0.818 159 S HN 0.305 nan 8.310 nan 0.000 0.497 160 G N 0.956 109.682 108.800 -0.124 0.000 2.176 160 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.253 160 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.253 160 G C -0.111 174.701 174.900 -0.146 0.000 0.979 160 G CA -0.008 45.023 45.100 -0.116 0.000 0.641 160 G HN 0.502 nan 8.290 nan 0.000 0.530 161 Q N 0.882 120.563 119.800 -0.198 0.000 2.260 161 Q HA 0.563 4.903 4.340 -0.000 0.000 0.242 161 Q C 0.932 176.859 176.000 -0.123 0.000 0.932 161 Q CA 0.353 56.024 55.803 -0.220 0.000 0.891 161 Q CB 1.530 30.044 28.738 -0.373 0.000 1.222 161 Q HN 0.733 nan 8.270 nan 0.000 0.453 162 S N 0.336 115.979 115.700 -0.095 0.000 2.593 162 S HA 0.086 4.556 4.470 -0.000 0.000 0.269 162 S C 1.086 175.659 174.600 -0.044 0.000 1.334 162 S CA -0.646 57.520 58.200 -0.057 0.000 1.015 162 S CB 0.615 63.788 63.200 -0.044 0.000 0.912 162 S HN 0.599 nan 8.310 nan 0.000 0.541 163 L N 1.074 122.279 121.223 -0.029 0.000 2.046 163 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 163 L C 2.433 179.292 176.870 -0.019 0.000 1.077 163 L CA 1.859 56.688 54.840 -0.018 0.000 0.747 163 L CB -1.094 40.958 42.059 -0.012 0.000 0.896 163 L HN 0.901 nan 8.230 nan 0.000 0.432 164 E N -1.130 119.057 120.200 -0.021 0.000 2.110 164 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 164 E C 2.104 178.689 176.600 -0.025 0.000 0.988 164 E CA 1.237 57.625 56.400 -0.021 0.000 0.804 164 E CB -0.051 29.637 29.700 -0.018 0.000 0.745 164 E HN 0.499 nan 8.360 nan 0.000 0.458 165 Q N 0.748 120.531 119.800 -0.028 0.000 2.016 165 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 165 Q C 2.051 178.041 176.000 -0.018 0.000 0.978 165 Q CA 1.225 57.013 55.803 -0.026 0.000 0.833 165 Q CB -0.107 28.606 28.738 -0.041 0.000 0.895 165 Q HN 0.175 nan 8.270 nan 0.000 0.427 166 I N 0.512 121.078 120.570 -0.007 0.000 2.099 166 I HA -0.261 3.909 4.170 -0.000 0.000 0.239 166 I C 2.210 178.315 176.117 -0.020 0.000 1.066 166 I CA 1.544 62.858 61.300 0.023 0.000 1.324 166 I CB -1.755 36.263 38.000 0.029 0.000 1.037 166 I HN 0.330 nan 8.210 nan 0.000 0.401 167 A N 0.716 123.523 122.820 -0.022 0.000 1.903 167 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 167 A C 2.217 179.771 177.584 -0.049 0.000 1.191 167 A CA 1.951 53.970 52.037 -0.030 0.000 0.638 167 A CB -0.451 18.535 19.000 -0.024 0.000 0.823 167 A HN 0.288 nan 8.150 nan 0.000 0.451 168 K N -0.277 120.087 120.400 -0.059 0.000 2.167 168 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 168 K C 1.132 177.650 176.600 -0.138 0.000 1.052 168 K CA 1.114 57.358 56.287 -0.073 0.000 0.956 168 K CB -0.487 31.981 32.500 -0.053 0.000 0.735 168 K HN 0.465 nan 8.250 nan 0.000 0.451 169 D N 0.210 120.474 120.400 -0.227 0.000 2.312 169 D HA -0.063 4.577 4.640 -0.000 0.000 0.211 169 D C 1.329 177.371 176.300 -0.431 0.000 0.964 169 D CA 1.092 54.765 54.000 -0.546 0.000 0.877 169 D CB 0.094 40.424 40.800 -0.784 0.000 0.924 169 D HN 0.338 nan 8.370 nan 0.000 0.515 170 T N -2.838 111.607 114.554 -0.183 0.000 3.069 170 T HA 0.028 4.378 4.350 -0.000 0.000 0.252 170 T C 1.281 175.965 174.700 -0.027 0.000 1.053 170 T CA -0.159 61.902 62.100 -0.064 0.000 0.964 170 T CB 0.410 69.272 68.868 -0.011 0.000 1.005 170 T HN -0.207 nan 8.240 nan 0.000 0.532 171 D N 1.665 122.037 120.400 -0.045 0.000 2.228 171 D HA -0.065 4.575 4.640 -0.000 0.000 0.203 171 D C 0.942 177.242 176.300 0.001 0.000 0.988 171 D CA 1.108 55.093 54.000 -0.025 0.000 0.864 171 D CB 0.277 41.063 40.800 -0.023 0.000 0.928 171 D HN 0.464 nan 8.370 nan 0.000 0.469 172 R N -0.803 119.716 120.500 0.032 0.000 2.781 172 R HA 0.261 4.601 4.340 -0.000 0.000 0.269 172 R C -1.323 175.047 176.300 0.115 0.000 1.025 172 R CA -0.908 55.236 56.100 0.073 0.000 0.914 172 R CB 0.911 31.260 30.300 0.082 0.000 1.236 172 R HN -0.101 nan 8.270 nan 0.000 0.465 173 D N 1.253 121.725 120.400 0.120 0.000 2.520 173 D HA -0.024 4.616 4.640 -0.000 0.000 0.243 173 D C -1.011 175.348 176.300 0.099 0.000 1.160 173 D CA 1.009 55.029 54.000 0.032 0.000 0.877 173 D CB 0.124 40.922 40.800 -0.003 0.000 1.150 173 D HN 0.141 nan 8.370 nan 0.000 0.494 174 F N 3.956 123.778 119.950 -0.213 0.000 2.359 174 F HA 0.267 4.794 4.527 -0.000 0.000 0.369 174 F C -1.052 174.617 175.800 -0.219 0.000 1.084 174 F CA -0.863 57.048 58.000 -0.149 0.000 1.096 174 F CB 0.074 38.976 39.000 -0.162 0.000 1.335 174 F HN 0.196 nan 8.300 nan 0.000 0.457 175 Y N 5.597 125.755 120.300 -0.236 0.000 2.335 175 Y HA 0.662 5.212 4.550 -0.000 0.000 0.323 175 Y C 0.445 176.133 175.900 -0.353 0.000 1.224 175 Y CA -0.653 57.318 58.100 -0.216 0.000 1.241 175 Y CB 1.314 39.690 38.460 -0.141 0.000 1.235 175 Y HN 0.525 nan 8.280 nan 0.000 0.492 176 M N -0.211 119.345 119.600 -0.073 0.000 2.643 176 M HA 0.574 5.054 4.480 -0.000 0.000 0.276 176 M C -1.098 175.176 176.300 -0.043 0.000 1.200 176 M CA -0.983 54.237 55.300 -0.133 0.000 0.863 176 M CB 1.931 34.398 32.600 -0.221 0.000 1.711 176 M HN 0.531 nan 8.290 nan 0.000 0.492 177 S N 1.243 116.919 115.700 -0.040 0.000 2.661 177 S HA 0.723 5.193 4.470 -0.000 0.000 0.265 177 S C 1.092 175.687 174.600 -0.008 0.000 1.225 177 S CA -0.095 58.097 58.200 -0.013 0.000 0.986 177 S CB 1.126 64.317 63.200 -0.015 0.000 1.008 177 S HN 1.017 nan 8.310 nan 0.000 0.565 178 A N 1.863 124.678 122.820 -0.008 0.000 1.845 178 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 178 A C 2.250 179.833 177.584 -0.002 0.000 1.195 178 A CA 1.823 53.857 52.037 -0.004 0.000 0.616 178 A CB -1.101 17.887 19.000 -0.021 0.000 0.832 178 A HN 0.938 nan 8.150 nan 0.000 0.443 179 K N 0.435 120.827 120.400 -0.013 0.000 2.103 179 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 179 K C 1.377 177.984 176.600 0.013 0.000 1.048 179 K CA 1.970 58.255 56.287 -0.002 0.000 0.930 179 K CB -0.622 31.873 32.500 -0.009 0.000 0.716 179 K HN 0.651 nan 8.250 nan 0.000 0.444 180 E N 0.667 120.872 120.200 0.007 0.000 2.150 180 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 180 E C 2.047 178.678 176.600 0.052 0.000 0.985 180 E CA 0.913 57.325 56.400 0.019 0.000 0.814 180 E CB -0.104 29.583 29.700 -0.022 0.000 0.752 180 E HN 0.540 nan 8.360 nan 0.000 0.466 181 A N 1.648 124.491 122.820 0.038 0.000 1.969 181 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 181 A C 2.041 179.676 177.584 0.086 0.000 1.169 181 A CA 1.369 53.445 52.037 0.066 0.000 0.635 181 A CB -0.246 18.776 19.000 0.037 0.000 0.810 181 A HN 0.056 nan 8.150 nan 0.000 0.445 182 K N -0.521 119.909 120.400 0.050 0.000 2.062 182 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 182 K C 1.867 178.497 176.600 0.050 0.000 1.051 182 K CA 1.299 57.604 56.287 0.030 0.000 0.941 182 K CB -0.106 32.400 32.500 0.009 0.000 0.719 182 K HN 0.233 nan 8.250 nan 0.000 0.440 183 E N 0.067 120.309 120.200 0.071 0.000 2.085 183 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 183 E C 1.731 178.408 176.600 0.128 0.000 0.994 183 E CA 1.154 57.604 56.400 0.084 0.000 0.801 183 E CB -0.320 29.435 29.700 0.091 0.000 0.743 183 E HN 0.408 nan 8.360 nan 0.000 0.453 184 Y N -0.242 120.076 120.300 0.031 0.000 2.439 184 Y HA -0.003 4.547 4.550 0.000 0.000 0.292 184 Y C 1.496 177.405 175.900 0.015 0.000 1.130 184 Y CA 1.572 59.698 58.100 0.044 0.000 1.254 184 Y CB 0.268 38.782 38.460 0.089 0.000 1.000 184 Y HN 0.184 nan 8.280 nan 0.000 0.554 185 G N -0.806 108.037 108.800 0.073 0.000 2.159 185 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.227 185 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.227 185 G C 0.966 175.871 174.900 0.010 0.000 0.986 185 G CA 0.345 45.437 45.100 -0.014 0.000 0.651 185 G HN 0.391 nan 8.290 nan 0.000 0.523 186 L N 0.116 121.395 121.223 0.092 0.000 2.156 186 L HA 0.275 4.615 4.340 -0.000 0.000 0.208 186 L C 1.728 178.592 176.870 -0.009 0.000 1.095 186 L CA 1.618 56.495 54.840 0.060 0.000 0.770 186 L CB -0.301 41.825 42.059 0.113 0.000 0.914 186 L HN 0.635 nan 8.230 nan 0.000 0.439 187 I N -6.119 114.441 120.570 -0.017 0.000 3.145 187 I HA 0.365 4.535 4.170 -0.000 0.000 0.313 187 I C -0.101 175.952 176.117 -0.106 0.000 1.122 187 I CA -0.822 60.434 61.300 -0.073 0.000 0.987 187 I CB 1.597 39.566 38.000 -0.053 0.000 1.236 187 I HN -0.243 nan 8.210 nan 0.000 0.453 188 D N 0.619 120.898 120.400 -0.201 0.000 2.369 188 D HA 0.097 4.737 4.640 -0.000 0.000 0.231 188 D C 0.181 176.371 176.300 -0.184 0.000 0.967 188 D CA 1.050 54.922 54.000 -0.213 0.000 0.905 188 D CB 0.646 41.260 40.800 -0.310 0.000 1.044 188 D HN 0.492 nan 8.370 nan 0.000 0.487 189 K N 0.574 120.828 120.400 -0.243 0.000 2.477 189 K HA 0.424 4.744 4.320 -0.000 0.000 0.255 189 K C -1.691 174.966 176.600 0.095 0.000 0.952 189 K CA -0.538 55.717 56.287 -0.053 0.000 0.826 189 K CB 2.935 35.446 32.500 0.018 0.000 1.331 189 K HN -0.311 nan 8.250 nan 0.000 0.437 190 V N 5.093 125.071 119.914 0.107 0.000 2.293 190 V HA 0.230 4.350 4.120 -0.000 0.000 0.275 190 V C 0.074 176.238 176.094 0.117 0.000 1.021 190 V CA -1.017 61.346 62.300 0.105 0.000 0.815 190 V CB 0.832 32.675 31.823 0.034 0.000 1.025 190 V HN 0.658 nan 8.190 nan 0.000 0.448 191 L N 4.543 125.854 121.223 0.148 0.000 2.499 191 L HA 0.172 4.512 4.340 -0.000 0.000 0.281 191 L C 0.567 177.460 176.870 0.037 0.000 1.234 191 L CA 0.788 55.673 54.840 0.075 0.000 0.839 191 L CB 0.055 42.122 42.059 0.014 0.000 1.104 191 L HN 0.615 nan 8.230 nan 0.000 0.500 192 Q N 0.000 119.815 119.800 0.024 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 192 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481