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 2wwl_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.938 174.900 0.063 0.000 0.946 1 G CA 0.000 45.143 45.100 0.072 0.000 0.502 2 Q N 2.141 121.976 119.800 0.057 0.000 2.271 2 Q HA 0.308 4.648 4.340 0.000 0.000 0.273 2 Q C 0.316 176.363 176.000 0.079 0.000 1.051 2 Q CA 0.368 56.195 55.803 0.040 0.000 0.901 2 Q CB 0.896 29.630 28.738 -0.007 0.000 1.174 2 Q HN 0.677 nan 8.270 nan 0.000 0.385 3 K N -0.414 120.025 120.400 0.066 0.000 1.968 3 K HA -0.258 4.062 4.320 0.000 0.000 0.393 3 K C 0.329 176.972 176.600 0.073 0.000 1.775 3 K CA 1.003 57.343 56.287 0.087 0.000 0.654 3 K CB -1.397 31.161 32.500 0.096 0.000 1.066 3 K HN 0.556 nan 8.250 nan 0.000 0.701 4 V N -1.376 118.560 119.914 0.036 0.000 3.199 4 V HA 0.218 4.338 4.120 0.000 0.000 0.331 4 V C -0.013 175.878 176.094 -0.340 0.000 1.446 4 V CA 0.461 62.716 62.300 -0.074 0.000 1.120 4 V CB -0.246 31.514 31.823 -0.106 0.000 1.051 4 V HN 0.959 nan 8.190 nan 0.000 0.495 5 H N 0.276 119.385 119.070 0.066 0.000 2.631 5 H HA -0.088 4.468 4.556 0.000 0.000 0.322 5 H C -2.800 172.462 175.328 -0.109 0.000 1.035 5 H CA 0.483 56.566 56.048 0.058 0.000 1.070 5 H CB -1.944 27.830 29.762 0.020 0.000 1.622 5 H HN 0.525 nan 8.280 nan 0.000 0.373 6 P HA 0.214 nan 4.420 nan 0.000 0.288 6 P C 0.693 177.878 177.300 -0.191 0.000 1.267 6 P CA -0.254 62.758 63.100 -0.146 0.000 0.815 6 P CB 1.125 32.798 31.700 -0.045 0.000 0.989 7 N N 0.698 119.293 118.700 -0.176 0.000 1.850 7 N HA -0.015 4.725 4.740 0.000 0.000 0.225 7 N C 0.850 176.328 175.510 -0.054 0.000 1.455 7 N CA -0.065 52.903 53.050 -0.138 0.000 0.689 7 N CB -0.405 37.932 38.487 -0.250 0.000 1.034 7 N HN 0.486 nan 8.380 nan 0.000 0.581 8 G N 0.947 109.726 108.800 -0.035 0.000 2.944 8 G HA2 0.205 4.165 3.960 0.000 0.000 0.220 8 G HA3 0.205 4.165 3.960 0.000 0.000 0.220 8 G C 1.088 176.011 174.900 0.038 0.000 1.100 8 G CA -0.086 45.032 45.100 0.030 0.000 0.780 8 G HN 0.224 nan 8.290 nan 0.000 0.539 9 I N -0.264 120.309 120.570 0.005 0.000 3.059 9 I HA 0.160 4.330 4.170 0.000 0.000 0.270 9 I C 1.834 177.941 176.117 -0.017 0.000 1.238 9 I CA 0.305 61.611 61.300 0.011 0.000 1.478 9 I CB 0.306 38.312 38.000 0.009 0.000 1.097 9 I HN -0.074 nan 8.210 nan 0.000 0.455 10 R N 0.133 120.613 120.500 -0.032 0.000 2.362 10 R HA 0.268 4.608 4.340 0.000 0.000 0.227 10 R C 1.253 177.498 176.300 -0.092 0.000 0.905 10 R CA 0.286 56.361 56.100 -0.042 0.000 1.067 10 R CB 0.244 30.533 30.300 -0.017 0.000 1.078 10 R HN 0.384 nan 8.270 nan 0.000 0.516 11 L N -1.176 119.966 121.223 -0.135 0.000 2.693 11 L HA 0.276 4.616 4.340 0.000 0.000 0.235 11 L C 1.562 178.150 176.870 -0.472 0.000 1.127 11 L CA 0.168 54.833 54.840 -0.291 0.000 0.914 11 L CB 0.621 42.521 42.059 -0.264 0.000 1.193 11 L HN 0.072 nan 8.230 nan 0.000 0.502 12 G N 0.336 109.004 108.800 -0.220 0.000 3.088 12 G HA2 0.125 4.085 3.960 0.000 0.000 0.217 12 G HA3 0.125 4.085 3.960 0.000 0.000 0.217 12 G C 1.193 176.015 174.900 -0.130 0.000 1.159 12 G CA 0.159 45.175 45.100 -0.140 0.000 0.760 12 G HN 0.473 nan 8.290 nan 0.000 0.550 13 I N -2.716 117.767 120.570 -0.145 0.000 4.624 13 I HA 0.420 4.590 4.170 0.000 0.000 0.327 13 I C -0.285 175.761 176.117 -0.119 0.000 1.295 13 I CA -0.306 60.935 61.300 -0.098 0.000 1.267 13 I CB 1.296 39.268 38.000 -0.047 0.000 1.249 13 I HN -0.099 nan 8.210 nan 0.000 0.440 14 V N -0.901 118.916 119.914 -0.162 0.000 2.891 14 V HA 0.558 4.678 4.120 0.000 0.000 0.304 14 V C -0.553 175.423 176.094 -0.197 0.000 1.171 14 V CA -1.280 60.938 62.300 -0.138 0.000 0.943 14 V CB 1.249 33.019 31.823 -0.089 0.000 1.037 14 V HN 0.486 nan 8.190 nan 0.000 0.427 15 K N 2.262 122.549 120.400 -0.189 0.000 7.076 15 K HA -0.088 4.232 4.320 0.000 0.000 0.747 15 K C -2.682 173.737 176.600 -0.302 0.000 2.505 15 K CA 0.209 56.383 56.287 -0.189 0.000 1.814 15 K CB -0.297 32.118 32.500 -0.141 0.000 2.142 15 K HN 0.773 nan 8.250 nan 0.000 0.274 16 P HA -0.066 nan 4.420 nan 0.000 0.267 16 P C 0.176 177.304 177.300 -0.286 0.000 1.201 16 P CA -0.056 62.851 63.100 -0.322 0.000 0.775 16 P CB 0.283 31.954 31.700 -0.048 0.000 0.854 17 W N 0.832 122.121 121.300 -0.019 0.000 2.325 17 W HA -0.095 4.565 4.660 -0.000 0.000 0.351 17 W C 1.086 177.603 176.519 -0.004 0.000 1.279 17 W CA 0.297 57.631 57.345 -0.019 0.000 1.395 17 W CB -0.560 28.869 29.460 -0.051 0.000 1.250 17 W HN 0.392 nan 8.180 nan 0.000 0.629 18 N N 0.328 119.175 118.700 0.245 0.000 2.251 18 N HA 0.024 4.764 4.740 0.000 0.000 0.217 18 N C -0.827 174.793 175.510 0.182 0.000 1.124 18 N CA 0.275 53.423 53.050 0.164 0.000 0.843 18 N CB 0.426 38.986 38.487 0.121 0.000 1.024 18 N HN 0.133 nan 8.380 nan 0.000 0.501 19 S N -0.200 115.619 115.700 0.197 0.000 2.548 19 S HA 0.144 4.614 4.470 0.000 0.000 0.168 19 S C -0.616 173.942 174.600 -0.070 0.000 1.068 19 S CA -0.632 57.694 58.200 0.210 0.000 1.129 19 S CB 1.037 64.439 63.200 0.336 0.000 1.435 19 S HN -0.095 nan 8.310 nan 0.000 0.410 20 T N 5.097 119.645 114.554 -0.010 0.000 2.758 20 T HA 0.697 5.047 4.350 0.000 0.000 0.285 20 T C -0.511 174.160 174.700 -0.048 0.000 0.981 20 T CA -0.470 61.565 62.100 -0.108 0.000 0.965 20 T CB 0.418 69.354 68.868 0.114 0.000 0.927 20 T HN 0.698 nan 8.240 nan 0.000 0.448 21 W N 2.777 124.103 121.300 0.042 0.000 2.982 21 W HA 0.669 5.329 4.660 -0.000 0.000 0.344 21 W C -2.666 173.882 176.519 0.048 0.000 1.215 21 W CA -1.457 55.906 57.345 0.029 0.000 1.182 21 W CB 0.635 30.072 29.460 -0.038 0.000 1.437 21 W HN 0.419 nan 8.180 nan 0.000 0.570 22 F N 1.581 121.695 119.950 0.273 0.000 2.576 22 F HA 0.809 5.336 4.527 0.000 0.000 0.313 22 F C -0.649 175.293 175.800 0.236 0.000 1.078 22 F CA -0.671 57.421 58.000 0.153 0.000 0.921 22 F CB 1.913 40.968 39.000 0.092 0.000 1.232 22 F HN 0.732 nan 8.300 nan 0.000 0.459 23 A N 3.554 126.095 122.820 -0.466 0.000 2.610 23 A HA 0.573 4.893 4.320 0.000 0.000 0.291 23 A C -1.532 175.836 177.584 -0.360 0.000 1.086 23 A CA -1.079 50.840 52.037 -0.197 0.000 0.677 23 A CB 1.160 20.110 19.000 -0.084 0.000 1.278 23 A HN 0.806 nan 8.150 nan 0.000 0.414 24 N N -0.132 118.535 118.700 -0.055 0.000 2.424 24 N HA 0.335 5.075 4.740 0.000 0.000 0.257 24 N C 1.028 176.562 175.510 0.039 0.000 1.250 24 N CA 0.243 53.303 53.050 0.016 0.000 0.946 24 N CB 0.524 39.053 38.487 0.070 0.000 1.175 24 N HN 0.605 nan 8.380 nan 0.000 0.477 25 T N 0.214 114.791 114.554 0.039 0.000 2.737 25 T HA -0.157 4.193 4.350 0.000 0.000 0.269 25 T C 0.938 175.665 174.700 0.045 0.000 1.040 25 T CA 1.340 63.453 62.100 0.022 0.000 1.142 25 T CB -0.050 68.816 68.868 -0.003 0.000 0.861 25 T HN 0.453 nan 8.240 nan 0.000 0.456 26 K N -0.005 120.426 120.400 0.053 0.000 2.438 26 K HA 0.201 4.521 4.320 0.000 0.000 0.205 26 K C 1.597 178.234 176.600 0.062 0.000 1.033 26 K CA -0.062 56.255 56.287 0.050 0.000 1.089 26 K CB 0.584 33.099 32.500 0.025 0.000 0.857 26 K HN 0.198 nan 8.250 nan 0.000 0.522 27 E N 0.107 120.354 120.200 0.078 0.000 2.413 27 E HA 0.022 4.372 4.350 0.000 0.000 0.203 27 E C 1.240 177.872 176.600 0.054 0.000 0.957 27 E CA -0.031 56.396 56.400 0.046 0.000 0.950 27 E CB 0.206 29.923 29.700 0.029 0.000 0.957 27 E HN 0.107 nan 8.360 nan 0.000 0.497 28 F N 2.324 122.257 119.950 -0.028 0.000 2.054 28 F HA -0.409 4.118 4.527 0.000 0.000 0.294 28 F C 2.314 178.117 175.800 0.005 0.000 1.126 28 F CA 2.796 60.813 58.000 0.028 0.000 1.226 28 F CB -0.698 38.310 39.000 0.014 0.000 0.947 28 F HN 0.121 nan 8.300 nan 0.000 0.509 29 A N -0.196 122.784 122.820 0.267 0.000 1.869 29 A HA -0.322 3.998 4.320 0.000 0.000 0.218 29 A C 1.843 179.441 177.584 0.024 0.000 1.203 29 A CA 2.512 54.642 52.037 0.154 0.000 0.638 29 A CB -1.448 17.606 19.000 0.090 0.000 0.831 29 A HN 0.584 nan 8.150 nan 0.000 0.450 30 D N -0.415 119.970 120.400 -0.026 0.000 2.103 30 D HA -0.192 4.448 4.640 0.000 0.000 0.190 30 D C 1.950 178.145 176.300 -0.175 0.000 0.997 30 D CA 1.422 55.376 54.000 -0.078 0.000 0.833 30 D CB -0.331 40.426 40.800 -0.071 0.000 0.961 30 D HN 0.450 nan 8.370 nan 0.000 0.447 31 N N 0.491 119.014 118.700 -0.295 0.000 2.192 31 N HA -0.150 4.590 4.740 0.000 0.000 0.188 31 N C 1.653 176.678 175.510 -0.808 0.000 1.013 31 N CA 0.477 53.169 53.050 -0.597 0.000 0.863 31 N CB -0.208 37.832 38.487 -0.744 0.000 0.990 31 N HN 0.169 nan 8.380 nan 0.000 0.430 32 L N 1.605 122.543 121.223 -0.476 0.000 1.937 32 L HA -0.172 4.168 4.340 0.000 0.000 0.213 32 L C 1.502 178.336 176.870 -0.059 0.000 1.077 32 L CA 2.024 56.760 54.840 -0.172 0.000 0.758 32 L CB -1.344 40.799 42.059 0.139 0.000 0.888 32 L HN 0.169 nan 8.230 nan 0.000 0.433 33 D N -0.067 120.321 120.400 -0.019 0.000 2.116 33 D HA -0.200 4.440 4.640 0.000 0.000 0.193 33 D C 2.208 178.528 176.300 0.034 0.000 0.998 33 D CA 1.933 55.950 54.000 0.028 0.000 0.836 33 D CB 0.053 40.858 40.800 0.008 0.000 0.951 33 D HN 0.537 nan 8.370 nan 0.000 0.449 34 S N 1.404 117.077 115.700 -0.044 0.000 2.365 34 S HA -0.221 4.249 4.470 0.000 0.000 0.225 34 S C 1.592 176.161 174.600 -0.051 0.000 1.039 34 S CA 1.465 59.632 58.200 -0.055 0.000 1.033 34 S CB -0.311 62.822 63.200 -0.112 0.000 0.887 34 S HN 0.070 nan 8.310 nan 0.000 0.447 35 D N 0.827 121.151 120.400 -0.127 0.000 2.087 35 D HA -0.080 4.560 4.640 0.000 0.000 0.192 35 D C 1.619 177.943 176.300 0.041 0.000 0.993 35 D CA 1.353 55.302 54.000 -0.086 0.000 0.828 35 D CB -0.696 39.985 40.800 -0.197 0.000 0.968 35 D HN 0.492 nan 8.370 nan 0.000 0.448 36 F N 1.665 121.613 119.950 -0.004 0.000 2.134 36 F HA -0.170 4.357 4.527 0.000 0.000 0.299 36 F C 2.231 178.019 175.800 -0.019 0.000 1.097 36 F CA 1.396 59.404 58.000 0.014 0.000 1.264 36 F CB 0.124 39.140 39.000 0.027 0.000 1.001 36 F HN -0.149 nan 8.300 nan 0.000 0.479 37 K N -0.357 120.178 120.400 0.225 0.000 2.001 37 K HA -0.239 4.081 4.320 0.000 0.000 0.214 37 K C 2.024 178.686 176.600 0.104 0.000 1.050 37 K CA 1.837 58.210 56.287 0.143 0.000 0.934 37 K CB -1.110 31.514 32.500 0.206 0.000 0.718 37 K HN 0.198 nan 8.250 nan 0.000 0.443 38 V N 1.775 121.767 119.914 0.129 0.000 2.380 38 V HA -0.310 3.811 4.120 0.000 0.000 0.251 38 V C 2.210 178.328 176.094 0.040 0.000 1.063 38 V CA 1.768 64.144 62.300 0.127 0.000 1.055 38 V CB -0.339 31.512 31.823 0.047 0.000 0.657 38 V HN 0.292 nan 8.190 nan 0.000 0.455 39 R N -0.987 119.470 120.500 -0.071 0.000 2.120 39 R HA -0.157 4.184 4.340 0.000 0.000 0.234 39 R C 2.355 178.537 176.300 -0.196 0.000 1.123 39 R CA 1.471 57.483 56.100 -0.146 0.000 0.975 39 R CB -0.278 29.866 30.300 -0.261 0.000 0.866 39 R HN 0.537 nan 8.270 nan 0.000 0.446 40 Q N -0.218 119.413 119.800 -0.282 0.000 2.016 40 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 40 Q C 2.039 177.843 176.000 -0.326 0.000 0.978 40 Q CA 1.747 57.333 55.803 -0.361 0.000 0.833 40 Q CB -0.609 27.848 28.738 -0.468 0.000 0.895 40 Q HN 0.500 nan 8.270 nan 0.000 0.427 41 Y N 0.891 121.169 120.300 -0.037 0.000 2.145 41 Y HA -0.170 4.381 4.550 0.000 0.000 0.286 41 Y C 2.462 178.342 175.900 -0.034 0.000 1.145 41 Y CA 0.467 58.549 58.100 -0.030 0.000 1.148 41 Y CB -0.422 38.023 38.460 -0.024 0.000 0.981 41 Y HN -0.007 nan 8.280 nan 0.000 0.507 42 L N -0.137 121.147 121.223 0.102 0.000 1.957 42 L HA -0.361 3.979 4.340 0.000 0.000 0.228 42 L C 2.749 179.617 176.870 -0.004 0.000 1.086 42 L CA 2.500 57.358 54.840 0.030 0.000 0.796 42 L CB -1.263 40.796 42.059 0.000 0.000 0.900 42 L HN 0.400 nan 8.230 nan 0.000 0.439 43 T N -2.910 111.618 114.554 -0.043 0.000 2.848 43 T HA -0.213 4.137 4.350 0.000 0.000 0.269 43 T C 1.708 176.389 174.700 -0.031 0.000 1.081 43 T CA 1.201 63.274 62.100 -0.045 0.000 1.125 43 T CB -0.235 68.591 68.868 -0.070 0.000 0.848 43 T HN 0.214 nan 8.240 nan 0.000 0.503 44 K N 1.624 122.011 120.400 -0.021 0.000 2.098 44 K HA 0.027 4.347 4.320 0.000 0.000 0.203 44 K C 2.356 178.962 176.600 0.009 0.000 1.051 44 K CA 1.498 57.781 56.287 -0.006 0.000 0.957 44 K CB -0.336 32.169 32.500 0.008 0.000 0.738 44 K HN 0.860 nan 8.250 nan 0.000 0.447 45 E N 0.634 120.848 120.200 0.023 0.000 2.482 45 E HA -0.040 4.310 4.350 0.000 0.000 0.196 45 E C 1.105 177.707 176.600 0.004 0.000 1.047 45 E CA 0.490 56.901 56.400 0.019 0.000 0.869 45 E CB -0.069 29.648 29.700 0.028 0.000 0.836 45 E HN 0.132 nan 8.360 nan 0.000 0.520 46 L N 0.324 121.546 121.223 -0.002 0.000 3.122 46 L HA 0.397 4.737 4.340 0.000 0.000 0.274 46 L C 1.371 178.236 176.870 -0.009 0.000 1.222 46 L CA -0.055 54.780 54.840 -0.009 0.000 1.028 46 L CB 0.851 42.901 42.059 -0.015 0.000 1.386 46 L HN 0.177 nan 8.230 nan 0.000 0.578 47 A N 0.218 123.034 122.820 -0.007 0.000 2.307 47 A HA 0.014 4.334 4.320 0.000 0.000 0.218 47 A C 2.011 179.593 177.584 -0.004 0.000 1.228 47 A CA 0.062 52.095 52.037 -0.006 0.000 0.857 47 A CB -0.187 18.809 19.000 -0.006 0.000 0.897 47 A HN 0.462 nan 8.150 nan 0.000 0.495 48 K N -0.666 119.732 120.400 -0.004 0.000 2.288 48 K HA 0.338 4.658 4.320 0.000 0.000 0.201 48 K C 0.737 177.334 176.600 -0.004 0.000 1.048 48 K CA 1.123 57.408 56.287 -0.004 0.000 0.956 48 K CB -0.173 32.325 32.500 -0.004 0.000 0.746 48 K HN 0.275 nan 8.250 nan 0.000 0.461 49 A N 0.767 123.584 122.820 -0.005 0.000 2.350 49 A HA 0.461 4.781 4.320 0.000 0.000 0.318 49 A C -0.843 176.739 177.584 -0.003 0.000 1.132 49 A CA -0.792 51.243 52.037 -0.004 0.000 0.811 49 A CB 1.661 20.658 19.000 -0.005 0.000 1.313 49 A HN 0.117 nan 8.150 nan 0.000 0.454 50 S N 0.442 116.142 115.700 -0.000 0.000 2.430 50 S HA 0.356 4.826 4.470 0.000 0.000 0.282 50 S C -0.170 174.432 174.600 0.004 0.000 1.186 50 S CA -0.438 57.762 58.200 0.000 0.000 1.060 50 S CB -0.584 62.617 63.200 0.001 0.000 0.966 50 S HN 0.652 nan 8.310 nan 0.000 0.501 51 V N 6.732 126.647 119.914 0.001 0.000 2.421 51 V HA 0.071 4.191 4.120 0.000 0.000 0.271 51 V C 1.329 177.431 176.094 0.012 0.000 1.031 51 V CA 0.079 62.383 62.300 0.007 0.000 1.032 51 V CB 0.577 32.399 31.823 -0.002 0.000 1.009 51 V HN 1.001 nan 8.190 nan 0.000 0.477 52 S N 4.914 120.635 115.700 0.034 0.000 2.357 52 S HA 0.036 4.506 4.470 0.000 0.000 0.221 52 S C 0.655 175.278 174.600 0.038 0.000 1.031 52 S CA 0.879 59.100 58.200 0.036 0.000 0.982 52 S CB -0.075 63.165 63.200 0.067 0.000 0.853 52 S HN 0.934 nan 8.310 nan 0.000 0.458 53 R N -0.562 119.986 120.500 0.080 0.000 4.920 53 R HA 0.244 4.584 4.340 0.000 0.000 0.241 53 R C -1.635 174.752 176.300 0.145 0.000 0.971 53 R CA -0.677 55.470 56.100 0.077 0.000 1.351 53 R CB -0.355 29.982 30.300 0.060 0.000 1.208 53 R HN 0.123 nan 8.270 nan 0.000 0.653 54 I N 2.864 123.479 120.570 0.074 0.000 2.754 54 I HA 0.390 4.560 4.170 0.000 0.000 0.285 54 I C -0.184 175.992 176.117 0.099 0.000 1.166 54 I CA 0.228 61.563 61.300 0.057 0.000 1.417 54 I CB 1.462 39.465 38.000 0.005 0.000 1.382 54 I HN 0.568 nan 8.210 nan 0.000 0.588 55 V N 5.908 125.890 119.914 0.115 0.000 3.188 55 V HA 0.699 4.819 4.120 0.000 0.000 0.305 55 V C -0.698 175.463 176.094 0.111 0.000 1.232 55 V CA -0.868 61.509 62.300 0.129 0.000 1.043 55 V CB 1.468 33.390 31.823 0.165 0.000 1.068 55 V HN 0.892 nan 8.190 nan 0.000 0.439 56 I N -1.369 119.284 120.570 0.137 0.000 2.828 56 I HA 0.852 5.022 4.170 0.000 0.000 0.302 56 I C -0.848 175.386 176.117 0.195 0.000 1.101 56 I CA -0.586 60.798 61.300 0.139 0.000 1.031 56 I CB 2.658 40.736 38.000 0.131 0.000 1.231 56 I HN 0.797 nan 8.210 nan 0.000 0.427 57 E N 3.420 123.723 120.200 0.172 0.000 2.263 57 E HA 0.458 4.808 4.350 0.000 0.000 0.268 57 E C -1.485 175.216 176.600 0.169 0.000 0.884 57 E CA -0.912 55.600 56.400 0.186 0.000 0.766 57 E CB 2.688 32.467 29.700 0.133 0.000 1.196 57 E HN 0.485 nan 8.360 nan 0.000 0.416 58 R N 4.333 124.971 120.500 0.231 0.000 2.502 58 R HA 0.336 4.676 4.340 0.000 0.000 0.300 58 R C -2.423 173.984 176.300 0.179 0.000 0.984 58 R CA -1.672 54.519 56.100 0.151 0.000 0.882 58 R CB 1.586 31.921 30.300 0.058 0.000 1.180 58 R HN 0.303 nan 8.270 nan 0.000 0.444 59 P HA 0.196 nan 4.420 nan 0.000 0.262 59 P C -0.270 177.084 177.300 0.090 0.000 1.651 59 P CA 0.249 63.420 63.100 0.119 0.000 1.119 59 P CB 0.849 32.599 31.700 0.084 0.000 1.552 60 A N 1.559 124.415 122.820 0.060 0.000 2.969 60 A HA -0.207 4.113 4.320 0.000 0.000 0.252 60 A C 0.974 178.564 177.584 0.011 0.000 1.377 60 A CA 1.812 53.862 52.037 0.021 0.000 0.859 60 A CB -2.704 16.327 19.000 0.052 0.000 1.077 60 A HN 0.496 nan 8.150 nan 0.000 0.671 61 K N -1.886 118.521 120.400 0.011 0.000 2.612 61 K HA 0.421 4.741 4.320 0.000 0.000 0.199 61 K C 0.030 176.631 176.600 0.002 0.000 1.520 61 K CA 0.721 57.012 56.287 0.006 0.000 1.039 61 K CB -0.015 32.495 32.500 0.016 0.000 1.286 61 K HN 1.594 nan 8.250 nan 0.000 0.622 62 S N 0.045 115.747 115.700 0.002 0.000 2.615 62 S HA 0.589 5.059 4.470 0.000 0.000 0.268 62 S C -1.418 173.184 174.600 0.002 0.000 1.146 62 S CA -0.927 57.273 58.200 0.001 0.000 0.818 62 S CB 1.541 64.746 63.200 0.008 0.000 1.111 62 S HN 0.243 nan 8.310 nan 0.000 0.465 63 I N -0.126 120.445 120.570 0.000 0.000 2.969 63 I HA 0.720 4.890 4.170 0.000 0.000 0.307 63 I C -1.754 174.372 176.117 0.016 0.000 1.149 63 I CA -1.034 60.270 61.300 0.006 0.000 1.008 63 I CB 2.192 40.180 38.000 -0.020 0.000 1.232 63 I HN 0.794 nan 8.210 nan 0.000 0.435 64 R N 4.341 124.861 120.500 0.032 0.000 2.439 64 R HA 0.500 4.840 4.340 0.000 0.000 0.310 64 R C -1.371 174.942 176.300 0.021 0.000 0.955 64 R CA -0.487 55.630 56.100 0.029 0.000 0.853 64 R CB 1.949 32.275 30.300 0.044 0.000 1.171 64 R HN 0.286 nan 8.270 nan 0.000 0.449 65 V N 3.276 123.189 119.914 -0.002 0.000 2.304 65 V HA 0.279 4.399 4.120 0.000 0.000 0.262 65 V C -0.181 175.882 176.094 -0.053 0.000 1.061 65 V CA -0.311 61.977 62.300 -0.020 0.000 0.872 65 V CB 1.002 32.810 31.823 -0.024 0.000 1.077 65 V HN 0.789 nan 8.190 nan 0.000 0.480 66 T N 5.524 120.037 114.554 -0.069 0.000 3.466 66 T HA 0.388 4.738 4.350 0.000 0.000 0.297 66 T C -0.183 174.317 174.700 -0.333 0.000 1.640 66 T CA -0.163 61.846 62.100 -0.153 0.000 1.631 66 T CB 0.227 69.088 68.868 -0.012 0.000 0.928 66 T HN 0.395 nan 8.240 nan 0.000 0.688 67 I N 2.583 122.950 120.570 -0.337 0.000 2.519 67 I HA 0.380 4.550 4.170 0.000 0.000 0.287 67 I C -0.479 175.282 176.117 -0.593 0.000 1.047 67 I CA -0.207 60.906 61.300 -0.313 0.000 1.381 67 I CB 0.462 38.383 38.000 -0.132 0.000 1.417 67 I HN 0.449 nan 8.210 nan 0.000 0.540 68 H N 3.807 122.877 119.070 0.001 0.000 2.637 68 H HA 0.767 5.323 4.556 0.000 0.000 0.363 68 H C -0.320 175.006 175.328 -0.004 0.000 1.131 68 H CA -0.526 55.522 56.048 -0.000 0.000 1.183 68 H CB 1.697 31.459 29.762 -0.000 0.000 1.637 68 H HN 0.670 nan 8.280 nan 0.000 0.531 69 T N -1.598 113.009 114.554 0.088 0.000 2.778 69 T HA 0.665 5.015 4.350 0.000 0.000 0.293 69 T C 0.230 174.953 174.700 0.038 0.000 1.144 69 T CA -0.551 61.574 62.100 0.042 0.000 1.010 69 T CB 1.480 70.355 68.868 0.013 0.000 1.325 69 T HN 0.563 nan 8.240 nan 0.000 0.515 70 A N -0.221 122.612 122.820 0.021 0.000 2.538 70 A HA 0.442 4.762 4.320 0.000 0.000 0.269 70 A C 0.836 178.426 177.584 0.010 0.000 1.231 70 A CA -0.485 51.562 52.037 0.016 0.000 0.948 70 A CB -0.028 18.979 19.000 0.011 0.000 1.110 70 A HN 0.631 nan 8.150 nan 0.000 0.529 71 R N 0.268 120.773 120.500 0.008 0.000 2.718 71 R HA 0.170 4.510 4.340 0.000 0.000 0.307 71 R C -2.262 174.039 176.300 0.001 0.000 1.244 71 R CA -1.150 54.952 56.100 0.003 0.000 1.348 71 R CB 0.840 31.141 30.300 0.001 0.000 1.304 71 R HN 0.181 nan 8.270 nan 0.000 0.663 72 P HA -0.084 nan 4.420 nan 0.000 0.231 72 P C 1.263 178.562 177.300 -0.002 0.000 1.158 72 P CA 0.895 63.994 63.100 -0.002 0.000 0.763 72 P CB 0.196 31.897 31.700 0.002 0.000 0.805 73 G N -0.027 108.773 108.800 -0.000 0.000 2.527 73 G HA2 -0.157 3.803 3.960 0.000 0.000 0.219 73 G HA3 -0.157 3.803 3.960 0.000 0.000 0.219 73 G C 1.271 176.169 174.900 -0.003 0.000 1.117 73 G CA 0.391 45.491 45.100 -0.001 0.000 0.759 73 G HN 0.237 nan 8.290 nan 0.000 0.556 74 I N -0.457 120.111 120.570 -0.004 0.000 4.124 74 I HA 0.102 4.272 4.170 0.000 0.000 0.311 74 I C 2.420 178.532 176.117 -0.008 0.000 1.259 74 I CA 0.381 61.678 61.300 -0.005 0.000 1.315 74 I CB -0.092 37.905 38.000 -0.005 0.000 1.223 74 I HN -0.019 nan 8.210 nan 0.000 0.441 75 V N 1.609 121.517 119.914 -0.010 0.000 2.379 75 V HA -0.186 3.934 4.120 0.000 0.000 0.245 75 V C 2.438 178.523 176.094 -0.014 0.000 1.044 75 V CA 1.559 63.850 62.300 -0.015 0.000 1.036 75 V CB -0.094 31.717 31.823 -0.020 0.000 0.664 75 V HN 0.305 nan 8.190 nan 0.000 0.453 76 I N -0.176 120.388 120.570 -0.011 0.000 2.179 76 I HA -0.091 4.079 4.170 0.000 0.000 0.242 76 I C 1.910 178.022 176.117 -0.008 0.000 1.088 76 I CA 1.687 62.981 61.300 -0.009 0.000 1.357 76 I CB -0.555 37.441 38.000 -0.007 0.000 1.051 76 I HN 0.493 nan 8.210 nan 0.000 0.409 77 G N 1.021 109.817 108.800 -0.007 0.000 2.815 77 G HA2 -0.437 3.523 3.960 0.000 0.000 0.326 77 G HA3 -0.437 3.523 3.960 0.000 0.000 0.326 77 G C 0.450 175.347 174.900 -0.005 0.000 1.191 77 G CA 0.737 45.834 45.100 -0.006 0.000 0.965 77 G HN 0.557 nan 8.290 nan 0.000 0.564 78 K N 0.926 121.323 120.400 -0.005 0.000 2.502 78 K HA 0.534 4.854 4.320 0.000 0.000 0.254 78 K C 0.901 177.498 176.600 -0.005 0.000 0.947 78 K CA -0.106 56.178 56.287 -0.005 0.000 0.834 78 K CB 0.880 33.377 32.500 -0.004 0.000 1.112 78 K HN 0.718 nan 8.250 nan 0.000 0.427 79 K N 1.218 121.615 120.400 -0.005 0.000 1.888 79 K HA -0.287 4.033 4.320 0.000 0.000 0.114 79 K C 0.816 177.412 176.600 -0.007 0.000 1.252 79 K CA 1.805 58.089 56.287 -0.005 0.000 0.446 79 K CB -1.237 31.260 32.500 -0.005 0.000 0.566 79 K HN 0.848 nan 8.250 nan 0.000 0.937 80 G N -0.054 108.742 108.800 -0.007 0.000 3.104 80 G HA2 0.105 4.065 3.960 0.000 0.000 0.237 80 G HA3 0.105 4.065 3.960 0.000 0.000 0.237 80 G C 0.804 175.699 174.900 -0.009 0.000 1.035 80 G CA 0.515 45.610 45.100 -0.008 0.000 0.844 80 G HN 0.524 nan 8.290 nan 0.000 0.531 81 E N 0.967 121.163 120.200 -0.008 0.000 2.108 81 E HA -0.233 4.117 4.350 0.000 0.000 0.203 81 E C 1.780 178.374 176.600 -0.009 0.000 1.022 81 E CA 1.404 57.799 56.400 -0.008 0.000 0.823 81 E CB -0.030 29.665 29.700 -0.007 0.000 0.744 81 E HN 0.396 nan 8.360 nan 0.000 0.456 82 D N 0.397 120.791 120.400 -0.009 0.000 2.173 82 D HA -0.186 4.454 4.640 0.000 0.000 0.205 82 D C 2.178 178.472 176.300 -0.011 0.000 1.002 82 D CA 2.694 56.688 54.000 -0.010 0.000 0.881 82 D CB -0.085 40.709 40.800 -0.010 0.000 1.062 82 D HN 0.116 nan 8.370 nan 0.000 0.459 83 V N -0.135 119.771 119.914 -0.013 0.000 2.453 83 V HA -0.230 3.890 4.120 0.000 0.000 0.252 83 V C 2.454 178.539 176.094 -0.014 0.000 1.068 83 V CA 2.360 64.650 62.300 -0.015 0.000 1.070 83 V CB -1.139 30.672 31.823 -0.019 0.000 0.664 83 V HN 0.189 nan 8.190 nan 0.000 0.461 84 E N 1.610 121.802 120.200 -0.013 0.000 2.055 84 E HA -0.290 4.060 4.350 0.000 0.000 0.209 84 E C 2.132 178.723 176.600 -0.014 0.000 1.036 84 E CA 2.262 58.654 56.400 -0.013 0.000 0.849 84 E CB -0.372 29.322 29.700 -0.011 0.000 0.767 84 E HN 0.570 nan 8.360 nan 0.000 0.461 85 K N -0.199 120.192 120.400 -0.014 0.000 2.089 85 K HA -0.196 4.124 4.320 0.000 0.000 0.210 85 K C 2.284 178.874 176.600 -0.016 0.000 1.048 85 K CA 1.346 57.624 56.287 -0.015 0.000 0.926 85 K CB -0.705 31.787 32.500 -0.014 0.000 0.714 85 K HN 0.214 nan 8.250 nan 0.000 0.448 86 L N 0.942 122.157 121.223 -0.013 0.000 2.027 86 L HA -0.058 4.282 4.340 0.000 0.000 0.206 86 L C 2.487 179.350 176.870 -0.013 0.000 1.074 86 L CA 1.349 56.183 54.840 -0.011 0.000 0.745 86 L CB -0.469 41.584 42.059 -0.010 0.000 0.898 86 L HN 0.098 nan 8.230 nan 0.000 0.433 87 R N -0.398 120.093 120.500 -0.014 0.000 2.174 87 R HA -0.222 4.118 4.340 0.000 0.000 0.253 87 R C 2.118 178.406 176.300 -0.020 0.000 1.165 87 R CA 1.179 57.270 56.100 -0.016 0.000 0.984 87 R CB -0.279 30.012 30.300 -0.015 0.000 0.873 87 R HN 0.288 nan 8.270 nan 0.000 0.456 88 K N 0.158 120.544 120.400 -0.023 0.000 2.007 88 K HA -0.055 4.265 4.320 0.000 0.000 0.206 88 K C 2.174 178.751 176.600 -0.037 0.000 1.047 88 K CA 1.035 57.305 56.287 -0.028 0.000 0.937 88 K CB -0.688 31.795 32.500 -0.028 0.000 0.718 88 K HN 0.042 nan 8.250 nan 0.000 0.438 89 V N 2.003 121.893 119.914 -0.040 0.000 2.313 89 V HA -0.281 3.839 4.120 0.000 0.000 0.253 89 V C 2.585 178.650 176.094 -0.049 0.000 1.070 89 V CA 1.881 64.148 62.300 -0.056 0.000 1.057 89 V CB -0.858 30.938 31.823 -0.046 0.000 0.653 89 V HN -0.019 nan 8.190 nan 0.000 0.450 90 V N 0.366 120.266 119.914 -0.023 0.000 2.233 90 V HA -0.293 3.827 4.120 0.000 0.000 0.247 90 V C 2.777 178.854 176.094 -0.029 0.000 1.050 90 V CA 2.158 64.448 62.300 -0.015 0.000 1.010 90 V CB -1.503 30.313 31.823 -0.011 0.000 0.637 90 V HN 0.573 nan 8.190 nan 0.000 0.444 91 A N 0.359 123.160 122.820 -0.032 0.000 1.971 91 A HA -0.377 3.943 4.320 0.000 0.000 0.222 91 A C 1.852 179.411 177.584 -0.042 0.000 1.182 91 A CA 2.705 54.721 52.037 -0.035 0.000 0.649 91 A CB -0.947 18.035 19.000 -0.031 0.000 0.818 91 A HN 0.677 nan 8.150 nan 0.000 0.458 92 D N -0.262 120.106 120.400 -0.054 0.000 2.078 92 D HA -0.134 4.506 4.640 0.000 0.000 0.193 92 D C 1.883 178.147 176.300 -0.060 0.000 0.990 92 D CA 1.628 55.589 54.000 -0.065 0.000 0.827 92 D CB -0.150 40.592 40.800 -0.097 0.000 0.975 92 D HN 0.392 nan 8.370 nan 0.000 0.451 93 I N 0.990 121.525 120.570 -0.058 0.000 2.094 93 I HA -0.031 4.139 4.170 0.000 0.000 0.234 93 I C 1.283 177.381 176.117 -0.031 0.000 1.063 93 I CA 0.557 61.838 61.300 -0.033 0.000 1.328 93 I CB -1.672 36.337 38.000 0.015 0.000 1.058 93 I HN -0.100 nan 8.210 nan 0.000 0.400 94 A N 0.948 123.746 122.820 -0.037 0.000 2.269 94 A HA 0.538 4.858 4.320 0.000 0.000 0.302 94 A C 1.290 178.841 177.584 -0.056 0.000 1.266 94 A CA 0.139 52.139 52.037 -0.062 0.000 0.894 94 A CB 0.274 19.226 19.000 -0.080 0.000 1.147 94 A HN 0.483 nan 8.150 nan 0.000 0.537 95 G N 1.726 110.491 108.800 -0.058 0.000 2.598 95 G HA2 0.225 4.185 3.960 0.000 0.000 0.215 95 G HA3 0.225 4.185 3.960 0.000 0.000 0.215 95 G C 0.721 175.597 174.900 -0.040 0.000 1.131 95 G CA 1.040 46.113 45.100 -0.046 0.000 0.785 95 G HN 1.257 nan 8.290 nan 0.000 0.539 96 V N -2.453 117.435 119.914 -0.043 0.000 2.904 96 V HA 0.566 4.686 4.120 0.000 0.000 0.305 96 V C -2.161 173.916 176.094 -0.028 0.000 1.067 96 V CA -2.742 59.538 62.300 -0.033 0.000 1.044 96 V CB 1.300 33.103 31.823 -0.034 0.000 1.050 96 V HN -0.114 nan 8.190 nan 0.000 0.475 97 P HA 0.497 nan 4.420 nan 0.000 0.272 97 P C -0.538 176.753 177.300 -0.014 0.000 1.248 97 P CA 0.173 63.263 63.100 -0.016 0.000 0.799 97 P CB 0.413 32.106 31.700 -0.012 0.000 0.997 98 A N 0.061 122.874 122.820 -0.011 0.000 2.594 98 A HA 0.702 5.022 4.320 0.000 0.000 0.291 98 A C -1.496 176.084 177.584 -0.006 0.000 1.105 98 A CA -0.316 51.716 52.037 -0.009 0.000 0.694 98 A CB 1.779 20.771 19.000 -0.012 0.000 1.291 98 A HN 0.426 nan 8.150 nan 0.000 0.410 99 Q N 0.105 119.902 119.800 -0.004 0.000 2.309 99 Q HA 0.614 4.954 4.340 0.000 0.000 0.273 99 Q C -1.599 174.396 176.000 -0.008 0.000 1.040 99 Q CA -0.426 55.375 55.803 -0.004 0.000 0.834 99 Q CB 1.624 30.363 28.738 0.002 0.000 1.345 99 Q HN 1.079 nan 8.270 nan 0.000 0.414 100 I N 2.779 123.342 120.570 -0.013 0.000 2.581 100 I HA 0.445 4.615 4.170 0.000 0.000 0.288 100 I C -1.082 175.021 176.117 -0.023 0.000 1.047 100 I CA 0.401 61.687 61.300 -0.023 0.000 1.374 100 I CB 0.719 38.705 38.000 -0.024 0.000 1.423 100 I HN 0.837 nan 8.210 nan 0.000 0.549 101 N N 5.326 124.001 118.700 -0.042 0.000 2.405 101 N HA 0.505 5.245 4.740 0.000 0.000 0.285 101 N C -1.043 174.427 175.510 -0.067 0.000 1.262 101 N CA -0.791 52.235 53.050 -0.039 0.000 0.773 101 N CB 1.479 39.950 38.487 -0.028 0.000 1.490 101 N HN 0.597 nan 8.380 nan 0.000 0.486 102 I N 1.023 121.572 120.570 -0.035 0.000 2.754 102 I HA 0.329 4.499 4.170 0.000 0.000 0.285 102 I C -0.338 175.758 176.117 -0.035 0.000 1.166 102 I CA 0.091 61.380 61.300 -0.018 0.000 1.417 102 I CB 0.469 38.481 38.000 0.020 0.000 1.382 102 I HN 0.640 nan 8.210 nan 0.000 0.588 103 A N 7.436 130.249 122.820 -0.012 0.000 2.304 103 A HA 0.559 4.879 4.320 0.000 0.000 0.314 103 A C -0.713 176.911 177.584 0.066 0.000 1.187 103 A CA -0.678 51.370 52.037 0.018 0.000 0.810 103 A CB 0.624 19.615 19.000 -0.014 0.000 1.183 103 A HN 0.666 nan 8.150 nan 0.000 0.487 104 E N 0.966 121.238 120.200 0.121 0.000 2.227 104 E HA 0.530 4.880 4.350 0.000 0.000 0.268 104 E C -0.157 176.477 176.600 0.057 0.000 0.990 104 E CA -0.622 55.824 56.400 0.076 0.000 0.856 104 E CB 2.032 31.770 29.700 0.063 0.000 1.159 104 E HN 0.670 nan 8.360 nan 0.000 0.401 105 V N -0.498 119.436 119.914 0.032 0.000 2.881 105 V HA 0.725 4.845 4.120 0.000 0.000 0.316 105 V C 0.330 176.430 176.094 0.011 0.000 1.070 105 V CA -0.717 61.596 62.300 0.021 0.000 0.976 105 V CB 1.987 33.819 31.823 0.015 0.000 1.038 105 V HN 0.873 nan 8.190 nan 0.000 0.446 106 R N 0.957 121.462 120.500 0.008 0.000 2.361 106 R HA 0.282 4.622 4.340 0.000 0.000 0.233 106 R C -0.437 175.864 176.300 0.001 0.000 0.668 106 R CA 0.009 56.109 56.100 0.000 0.000 0.890 106 R CB -0.604 29.692 30.300 -0.008 0.000 1.565 106 R HN 0.985 nan 8.270 nan 0.000 0.480 107 K N 0.281 120.684 120.400 0.005 0.000 7.140 107 K HA -0.040 4.280 4.320 0.000 0.000 0.736 107 K C -2.665 173.939 176.600 0.007 0.000 2.402 107 K CA 0.216 56.506 56.287 0.006 0.000 1.819 107 K CB -0.735 31.768 32.500 0.006 0.000 2.719 107 K HN -0.038 nan 8.250 nan 0.000 0.294 108 P HA -0.067 nan 4.420 nan 0.000 0.236 108 P C 0.508 177.814 177.300 0.010 0.000 1.177 108 P CA 1.041 64.145 63.100 0.007 0.000 0.773 108 P CB 0.215 31.919 31.700 0.007 0.000 0.878 109 E N -0.296 119.912 120.200 0.012 0.000 2.209 109 E HA -0.082 4.268 4.350 0.000 0.000 0.196 109 E C 0.673 177.285 176.600 0.019 0.000 0.993 109 E CA 0.574 56.985 56.400 0.018 0.000 0.819 109 E CB -0.240 29.471 29.700 0.018 0.000 0.745 109 E HN 0.309 nan 8.360 nan 0.000 0.477 110 L N 0.616 121.846 121.223 0.012 0.000 2.344 110 L HA 0.248 4.588 4.340 0.000 0.000 0.272 110 L C -0.461 176.411 176.870 0.004 0.000 1.035 110 L CA -0.755 54.090 54.840 0.008 0.000 0.807 110 L CB 1.122 43.180 42.059 -0.001 0.000 1.237 110 L HN -0.006 nan 8.230 nan 0.000 0.442 111 D N 0.658 121.059 120.400 0.003 0.000 9.936 111 D HA -0.146 4.494 4.640 0.000 0.000 0.297 111 D C 0.446 176.742 176.300 -0.008 0.000 2.809 111 D CA 0.666 54.663 54.000 -0.005 0.000 2.577 111 D CB 0.397 41.188 40.800 -0.015 0.000 1.078 111 D HN 0.712 nan 8.370 nan 0.000 0.807 112 A N 4.288 127.097 122.820 -0.017 0.000 1.930 112 A HA -0.139 4.181 4.320 0.000 0.000 0.217 112 A C 1.941 179.482 177.584 -0.072 0.000 1.175 112 A CA 1.886 53.896 52.037 -0.044 0.000 0.627 112 A CB -0.212 18.733 19.000 -0.092 0.000 0.815 112 A HN 0.592 nan 8.150 nan 0.000 0.443 113 K N -0.416 119.941 120.400 -0.072 0.000 2.209 113 K HA -0.078 4.242 4.320 0.000 0.000 0.204 113 K C 1.609 178.183 176.600 -0.043 0.000 1.048 113 K CA 0.797 57.041 56.287 -0.071 0.000 0.940 113 K CB -0.198 32.270 32.500 -0.053 0.000 0.729 113 K HN 0.333 nan 8.250 nan 0.000 0.451 114 L N 0.418 121.626 121.223 -0.024 0.000 2.127 114 L HA -0.170 4.170 4.340 0.000 0.000 0.211 114 L C 2.096 178.958 176.870 -0.012 0.000 1.089 114 L CA 1.474 56.307 54.840 -0.012 0.000 0.757 114 L CB -0.965 41.093 42.059 -0.002 0.000 0.899 114 L HN 0.067 nan 8.230 nan 0.000 0.434 115 V N -1.078 118.828 119.914 -0.014 0.000 3.307 115 V HA 0.110 4.230 4.120 0.000 0.000 0.253 115 V C 2.395 178.484 176.094 -0.008 0.000 1.149 115 V CA 0.731 63.030 62.300 -0.002 0.000 1.112 115 V CB -0.057 31.774 31.823 0.013 0.000 0.777 115 V HN 0.341 nan 8.190 nan 0.000 0.464 116 A N 1.052 123.853 122.820 -0.032 0.000 1.904 116 A HA -0.247 4.073 4.320 0.000 0.000 0.207 116 A C 1.965 179.529 177.584 -0.033 0.000 1.231 116 A CA 2.036 54.045 52.037 -0.047 0.000 0.655 116 A CB -1.008 17.934 19.000 -0.096 0.000 0.875 116 A HN 0.468 nan 8.150 nan 0.000 0.478 117 D N 0.058 120.438 120.400 -0.033 0.000 2.190 117 D HA -0.184 4.456 4.640 0.000 0.000 0.200 117 D C 2.392 178.681 176.300 -0.017 0.000 0.992 117 D CA 1.840 55.826 54.000 -0.023 0.000 0.854 117 D CB -0.454 40.335 40.800 -0.018 0.000 0.936 117 D HN 0.593 nan 8.370 nan 0.000 0.462 118 S N 1.789 117.480 115.700 -0.015 0.000 2.359 118 S HA -0.221 4.249 4.470 0.000 0.000 0.223 118 S C 2.370 176.960 174.600 -0.017 0.000 1.039 118 S CA 1.588 59.780 58.200 -0.012 0.000 1.042 118 S CB -1.021 62.175 63.200 -0.007 0.000 0.915 118 S HN 0.537 nan 8.310 nan 0.000 0.439 119 I N -0.313 120.248 120.570 -0.014 0.000 2.676 119 I HA 0.005 4.176 4.170 0.000 0.000 0.259 119 I C 2.216 178.316 176.117 -0.029 0.000 1.194 119 I CA 1.300 62.590 61.300 -0.017 0.000 1.473 119 I CB -1.080 36.921 38.000 0.002 0.000 1.096 119 I HN 0.182 nan 8.210 nan 0.000 0.443 120 T N 0.964 115.502 114.554 -0.027 0.000 2.732 120 T HA -0.082 4.268 4.350 0.000 0.000 0.261 120 T C 2.100 176.779 174.700 -0.034 0.000 1.040 120 T CA 1.847 63.927 62.100 -0.033 0.000 1.145 120 T CB -0.229 68.618 68.868 -0.035 0.000 0.866 120 T HN 0.421 nan 8.240 nan 0.000 0.427 121 S N 1.737 117.422 115.700 -0.025 0.000 2.402 121 S HA -0.209 4.261 4.470 0.000 0.000 0.233 121 S C 2.136 176.714 174.600 -0.037 0.000 1.030 121 S CA 1.186 59.373 58.200 -0.022 0.000 1.003 121 S CB -0.392 62.799 63.200 -0.015 0.000 0.813 121 S HN 0.527 nan 8.310 nan 0.000 0.477 122 Q N 0.546 120.315 119.800 -0.051 0.000 2.020 122 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 122 Q C 2.216 178.144 176.000 -0.121 0.000 0.982 122 Q CA 1.214 56.970 55.803 -0.080 0.000 0.838 122 Q CB -0.374 28.311 28.738 -0.089 0.000 0.899 122 Q HN 0.470 nan 8.270 nan 0.000 0.423 123 L N 0.561 121.709 121.223 -0.124 0.000 2.191 123 L HA -0.191 4.149 4.340 0.000 0.000 0.212 123 L C 1.775 178.606 176.870 -0.065 0.000 1.103 123 L CA 1.061 55.812 54.840 -0.148 0.000 0.769 123 L CB -0.178 41.847 42.059 -0.057 0.000 0.908 123 L HN 0.229 nan 8.230 nan 0.000 0.438 124 E N -0.460 119.715 120.200 -0.042 0.000 2.489 124 E HA -0.028 4.322 4.350 0.000 0.000 0.193 124 E C 1.534 178.133 176.600 -0.002 0.000 1.057 124 E CA 0.064 56.456 56.400 -0.014 0.000 0.866 124 E CB 0.297 29.990 29.700 -0.012 0.000 0.916 124 E HN 0.401 nan 8.360 nan 0.000 0.500 125 R N -0.074 120.411 120.500 -0.026 0.000 2.437 125 R HA 0.263 4.603 4.340 0.000 0.000 0.257 125 R C -0.054 176.227 176.300 -0.030 0.000 0.927 125 R CA -0.022 56.067 56.100 -0.018 0.000 1.078 125 R CB 0.528 30.811 30.300 -0.028 0.000 1.161 125 R HN -0.057 nan 8.270 nan 0.000 0.529 126 R N -0.377 120.082 120.500 -0.069 0.000 3.591 126 R HA -0.092 4.248 4.340 0.000 0.000 0.323 126 R C -0.838 175.297 176.300 -0.276 0.000 1.141 126 R CA 0.615 56.689 56.100 -0.042 0.000 0.834 126 R CB -2.257 28.129 30.300 0.143 0.000 1.453 126 R HN 0.151 nan 8.270 nan 0.000 0.479 127 V N -4.123 115.520 119.914 -0.451 0.000 2.962 127 V HA 0.735 4.855 4.120 0.000 0.000 0.313 127 V C 1.219 176.988 176.094 -0.542 0.000 1.099 127 V CA -0.450 61.613 62.300 -0.395 0.000 0.971 127 V CB 2.063 33.788 31.823 -0.163 0.000 1.028 127 V HN 0.296 nan 8.190 nan 0.000 0.430 128 M N 0.663 120.046 119.600 -0.362 0.000 2.906 128 M HA -0.273 4.207 4.480 0.000 0.000 0.181 128 M C 1.000 177.289 176.300 -0.018 0.000 0.645 128 M CA 2.126 57.345 55.300 -0.135 0.000 0.691 128 M CB -1.600 30.935 32.600 -0.109 0.000 2.494 128 M HN 1.014 nan 8.290 nan 0.000 0.276 129 F N -2.432 117.532 119.950 0.024 0.000 2.506 129 F HA -0.499 4.028 4.527 0.000 0.000 0.734 129 F C 1.749 177.563 175.800 0.024 0.000 0.569 129 F CA 2.337 60.355 58.000 0.029 0.000 0.857 129 F CB -1.791 37.218 39.000 0.015 0.000 1.564 129 F HN 0.300 nan 8.300 nan 0.000 0.273 130 R N 1.209 121.858 120.500 0.248 0.000 2.115 130 R HA -0.117 4.223 4.340 0.000 0.000 0.239 130 R C 1.948 178.278 176.300 0.049 0.000 1.133 130 R CA 2.613 58.780 56.100 0.113 0.000 0.935 130 R CB -0.672 29.669 30.300 0.069 0.000 0.853 130 R HN 0.508 nan 8.270 nan 0.000 0.433 131 R N -0.322 120.199 120.500 0.036 0.000 2.189 131 R HA 0.049 4.389 4.340 0.000 0.000 0.218 131 R C 2.140 178.434 176.300 -0.010 0.000 1.074 131 R CA 0.815 56.909 56.100 -0.011 0.000 0.991 131 R CB -0.298 29.997 30.300 -0.007 0.000 0.883 131 R HN 0.344 nan 8.270 nan 0.000 0.457 132 A N 2.046 124.864 122.820 -0.003 0.000 1.842 132 A HA -0.283 4.037 4.320 0.000 0.000 0.217 132 A C 2.222 179.814 177.584 0.013 0.000 1.206 132 A CA 2.126 54.151 52.037 -0.020 0.000 0.630 132 A CB -0.592 18.380 19.000 -0.047 0.000 0.839 132 A HN 0.305 nan 8.150 nan 0.000 0.447 133 M N -0.239 119.390 119.600 0.049 0.000 2.106 133 M HA -0.125 4.355 4.480 0.000 0.000 0.259 133 M C 1.761 178.120 176.300 0.099 0.000 1.068 133 M CA 2.483 57.836 55.300 0.088 0.000 1.100 133 M CB -1.018 31.662 32.600 0.133 0.000 1.351 133 M HN 0.361 nan 8.290 nan 0.000 0.404 134 K N -0.003 120.431 120.400 0.058 0.000 2.032 134 K HA -0.210 4.110 4.320 0.000 0.000 0.209 134 K C 2.440 179.062 176.600 0.036 0.000 1.048 134 K CA 1.814 58.110 56.287 0.015 0.000 0.927 134 K CB -0.133 32.264 32.500 -0.172 0.000 0.712 134 K HN 0.327 nan 8.250 nan 0.000 0.441 135 R N 0.802 121.311 120.500 0.014 0.000 2.081 135 R HA -0.035 4.305 4.340 0.000 0.000 0.235 135 R C 1.674 177.996 176.300 0.037 0.000 1.131 135 R CA 1.889 57.998 56.100 0.015 0.000 0.960 135 R CB -0.835 29.465 30.300 0.001 0.000 0.856 135 R HN 0.234 nan 8.270 nan 0.000 0.436 136 A N -0.528 122.319 122.820 0.045 0.000 2.239 136 A HA 0.077 4.397 4.320 0.000 0.000 0.209 136 A C 1.831 179.459 177.584 0.074 0.000 1.171 136 A CA 1.090 53.157 52.037 0.050 0.000 0.768 136 A CB -0.056 18.970 19.000 0.044 0.000 0.790 136 A HN 0.210 nan 8.150 nan 0.000 0.478 137 V N -1.351 118.628 119.914 0.107 0.000 3.379 137 V HA -0.087 4.033 4.120 0.000 0.000 0.249 137 V C 2.253 178.417 176.094 0.117 0.000 1.184 137 V CA 1.099 63.476 62.300 0.129 0.000 1.106 137 V CB -0.160 31.790 31.823 0.213 0.000 0.826 137 V HN 0.586 nan 8.190 nan 0.000 0.465 138 Q N 0.249 120.119 119.800 0.116 0.000 2.167 138 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 138 Q C 1.891 177.925 176.000 0.057 0.000 0.970 138 Q CA 1.694 57.550 55.803 0.088 0.000 0.855 138 Q CB -0.173 28.609 28.738 0.073 0.000 0.911 138 Q HN 0.732 nan 8.270 nan 0.000 0.438 139 N N 0.874 119.604 118.700 0.049 0.000 2.000 139 N HA -0.231 4.509 4.740 0.000 0.000 0.198 139 N C 1.859 177.391 175.510 0.037 0.000 1.057 139 N CA 1.149 54.221 53.050 0.036 0.000 0.858 139 N CB -0.268 38.238 38.487 0.031 0.000 1.057 139 N HN 0.197 nan 8.380 nan 0.000 0.423 140 A N 0.949 123.795 122.820 0.043 0.000 2.032 140 A HA -0.150 4.170 4.320 0.000 0.000 0.221 140 A C 1.988 179.596 177.584 0.040 0.000 1.165 140 A CA 1.421 53.483 52.037 0.042 0.000 0.645 140 A CB -0.303 18.729 19.000 0.054 0.000 0.807 140 A HN 0.256 nan 8.150 nan 0.000 0.453 141 M N -1.525 118.100 119.600 0.043 0.000 2.476 141 M HA 0.074 4.554 4.480 0.000 0.000 0.262 141 M C 2.000 178.318 176.300 0.030 0.000 1.111 141 M CA 0.863 56.185 55.300 0.036 0.000 1.127 141 M CB -1.015 31.607 32.600 0.037 0.000 1.376 141 M HN 0.587 nan 8.290 nan 0.000 0.465 142 R N 0.997 121.515 120.500 0.029 0.000 2.070 142 R HA -0.023 4.317 4.340 0.000 0.000 0.233 142 R C 0.018 176.328 176.300 0.018 0.000 1.137 142 R CA 1.040 57.154 56.100 0.023 0.000 0.945 142 R CB 0.183 30.496 30.300 0.022 0.000 0.845 142 R HN 0.251 nan 8.270 nan 0.000 0.430 143 L N 0.681 121.914 121.223 0.017 0.000 2.349 143 L HA 0.482 4.822 4.340 0.000 0.000 0.278 143 L C 0.064 176.942 176.870 0.012 0.000 0.996 143 L CA -0.401 54.447 54.840 0.013 0.000 0.825 143 L CB 1.960 44.025 42.059 0.009 0.000 1.243 143 L HN 0.552 nan 8.230 nan 0.000 0.412 144 G N 2.635 111.440 108.800 0.009 0.000 2.828 144 G HA2 0.287 4.247 3.960 0.000 0.000 0.463 144 G HA3 0.287 4.247 3.960 0.000 0.000 0.463 144 G C -0.158 174.752 174.900 0.016 0.000 1.394 144 G CA -0.159 44.946 45.100 0.007 0.000 0.862 144 G HN 1.935 nan 8.290 nan 0.000 0.540 145 A N -1.459 121.370 122.820 0.014 0.000 2.441 145 A HA 0.392 4.712 4.320 0.000 0.000 0.686 145 A C 0.270 177.880 177.584 0.043 0.000 0.143 145 A CA 1.531 53.587 52.037 0.032 0.000 0.029 145 A CB -0.678 18.354 19.000 0.053 0.000 3.973 145 A HN 1.931 nan 8.150 nan 0.000 0.548 146 K N 0.641 121.090 120.400 0.082 0.000 3.165 146 K HA 0.512 4.832 4.320 0.000 0.000 0.206 146 K C 0.260 176.995 176.600 0.226 0.000 1.123 146 K CA 0.895 57.266 56.287 0.140 0.000 0.978 146 K CB 0.253 32.821 32.500 0.112 0.000 0.749 146 K HN 2.593 nan 8.250 nan 0.000 0.454 147 G N 1.177 110.059 108.800 0.136 0.000 3.067 147 G HA2 -0.142 3.818 3.960 0.000 0.000 0.686 147 G HA3 -0.142 3.818 3.960 0.000 0.000 0.686 147 G C -1.168 173.806 174.900 0.123 0.000 1.119 147 G CA -0.801 44.356 45.100 0.095 0.000 0.790 147 G HN 0.212 nan 8.290 nan 0.000 0.605 148 I N 0.992 121.603 120.570 0.068 0.000 2.689 148 I HA 0.903 5.073 4.170 0.000 0.000 0.299 148 I C -0.488 175.657 176.117 0.047 0.000 1.059 148 I CA -1.365 59.996 61.300 0.101 0.000 1.055 148 I CB 1.925 39.984 38.000 0.098 0.000 1.243 148 I HN 0.693 nan 8.210 nan 0.000 0.425 149 K N 7.532 128.009 120.400 0.128 0.000 2.637 149 K HA 0.495 4.815 4.320 0.000 0.000 0.248 149 K C -1.685 175.097 176.600 0.303 0.000 0.971 149 K CA -0.630 55.723 56.287 0.110 0.000 0.858 149 K CB 1.764 34.284 32.500 0.034 0.000 1.170 149 K HN 0.489 nan 8.250 nan 0.000 0.443 150 V N 0.116 120.204 119.914 0.290 0.000 2.834 150 V HA 0.660 4.780 4.120 0.000 0.000 0.313 150 V C -0.582 175.773 176.094 0.435 0.000 1.060 150 V CA -0.515 62.006 62.300 0.369 0.000 0.989 150 V CB 1.606 33.580 31.823 0.251 0.000 1.041 150 V HN 0.941 nan 8.190 nan 0.000 0.459 151 E N 1.467 121.933 120.200 0.445 0.000 2.314 151 E HA 0.770 5.120 4.350 0.000 0.000 0.272 151 E C -2.050 174.710 176.600 0.266 0.000 0.884 151 E CA -0.703 55.920 56.400 0.373 0.000 0.753 151 E CB 2.597 32.498 29.700 0.335 0.000 1.213 151 E HN 0.741 nan 8.360 nan 0.000 0.432 152 V N 2.037 122.077 119.914 0.208 0.000 2.969 152 V HA 0.242 4.362 4.120 0.000 0.000 0.304 152 V C -0.112 176.060 176.094 0.129 0.000 1.192 152 V CA -0.979 61.411 62.300 0.149 0.000 0.962 152 V CB 2.053 33.962 31.823 0.142 0.000 1.045 152 V HN 0.803 nan 8.190 nan 0.000 0.428 153 S N 1.844 117.602 115.700 0.096 0.000 2.563 153 S HA 0.307 4.777 4.470 0.000 0.000 0.269 153 S C 1.003 175.666 174.600 0.106 0.000 1.364 153 S CA 0.540 58.790 58.200 0.084 0.000 1.010 153 S CB 0.793 64.031 63.200 0.065 0.000 0.877 153 S HN 1.175 nan 8.310 nan 0.000 0.549 154 G N 0.045 108.898 108.800 0.088 0.000 2.522 154 G HA2 0.247 4.207 3.960 0.000 0.000 0.223 154 G HA3 0.247 4.207 3.960 0.000 0.000 0.223 154 G C -0.472 174.485 174.900 0.094 0.000 1.565 154 G CA -0.468 44.681 45.100 0.082 0.000 1.053 154 G HN 0.751 nan 8.290 nan 0.000 0.547 155 R N -2.272 118.250 120.500 0.037 0.000 3.193 155 R HA -0.122 4.218 4.340 0.000 0.000 0.265 155 R C -0.773 175.458 176.300 -0.115 0.000 1.067 155 R CA -0.261 55.833 56.100 -0.011 0.000 0.707 155 R CB -2.324 28.038 30.300 0.103 0.000 1.251 155 R HN 0.202 nan 8.270 nan 0.000 0.401 156 L N 0.305 121.424 121.223 -0.173 0.000 2.485 156 L HA 0.186 4.526 4.340 0.000 0.000 0.275 156 L C 1.868 178.268 176.870 -0.785 0.000 1.207 156 L CA 2.001 56.603 54.840 -0.397 0.000 0.855 156 L CB 0.690 42.618 42.059 -0.217 0.000 1.114 156 L HN 0.545 nan 8.230 nan 0.000 0.485 157 G N 1.437 109.218 108.800 -1.698 0.000 2.196 157 G HA2 -0.137 3.823 3.960 0.000 0.000 0.268 157 G HA3 -0.137 3.823 3.960 0.000 0.000 0.268 157 G C 1.022 175.359 174.900 -0.939 0.000 0.975 157 G CA 0.603 44.947 45.100 -1.259 0.000 0.648 157 G HN 1.657 nan 8.290 nan 0.000 0.538 158 G N -1.127 107.075 108.800 -0.996 0.000 2.199 158 G HA2 0.171 4.131 3.960 0.000 0.000 0.254 158 G HA3 0.171 4.131 3.960 0.000 0.000 0.254 158 G C 1.056 175.367 174.900 -0.982 0.000 0.982 158 G CA 1.164 45.483 45.100 -1.302 0.000 0.632 158 G HN 2.347 nan 8.290 nan 0.000 0.529 159 A N 0.776 123.275 122.820 -0.535 0.000 2.547 159 A HA 0.470 4.790 4.320 0.000 0.000 0.233 159 A C 1.518 178.996 177.584 -0.178 0.000 1.067 159 A CA 1.337 53.197 52.037 -0.295 0.000 0.763 159 A CB 0.131 19.004 19.000 -0.211 0.000 1.007 159 A HN 1.114 nan 8.150 nan 0.000 0.506 160 E N 1.081 121.222 120.200 -0.099 0.000 2.077 160 E HA -0.134 4.216 4.350 0.000 0.000 0.193 160 E C 0.159 176.751 176.600 -0.014 0.000 0.989 160 E CA 0.677 57.058 56.400 -0.031 0.000 0.800 160 E CB -0.255 29.434 29.700 -0.019 0.000 0.746 160 E HN 0.489 nan 8.360 nan 0.000 0.452 161 I N 1.933 122.485 120.570 -0.030 0.000 2.428 161 I HA 0.258 4.428 4.170 0.000 0.000 0.289 161 I C 0.370 176.478 176.117 -0.015 0.000 1.019 161 I CA -0.929 60.362 61.300 -0.015 0.000 1.351 161 I CB 0.926 38.915 38.000 -0.019 0.000 1.412 161 I HN 0.129 nan 8.210 nan 0.000 0.513 162 A N 7.107 129.930 122.820 0.005 0.000 2.316 162 A HA 0.604 4.924 4.320 0.000 0.000 0.284 162 A C 0.740 178.332 177.584 0.013 0.000 1.115 162 A CA -0.362 51.684 52.037 0.015 0.000 0.812 162 A CB 0.532 19.551 19.000 0.030 0.000 1.064 162 A HN 0.791 nan 8.150 nan 0.000 0.489 163 R N 0.245 120.758 120.500 0.023 0.000 2.527 163 R HA 0.218 4.558 4.340 0.000 0.000 0.402 163 R C -0.985 175.349 176.300 0.057 0.000 0.933 163 R CA 0.457 56.574 56.100 0.029 0.000 1.171 163 R CB 0.431 30.742 30.300 0.019 0.000 1.612 163 R HN 0.927 nan 8.270 nan 0.000 0.546 164 T N 1.183 115.776 114.554 0.066 0.000 0.543 164 T HA -0.168 4.182 4.350 0.000 0.000 0.774 164 T C -0.485 174.304 174.700 0.149 0.000 0.992 164 T CA 0.549 62.704 62.100 0.092 0.000 4.075 164 T CB -0.191 68.712 68.868 0.058 0.000 2.302 164 T HN 0.303 nan 8.240 nan 0.000 0.398 165 E N 1.156 121.465 120.200 0.180 0.000 2.073 165 E HA 0.438 4.788 4.350 0.000 0.000 0.269 165 E C -0.707 176.090 176.600 0.329 0.000 0.917 165 E CA -0.627 55.906 56.400 0.222 0.000 0.757 165 E CB 0.919 30.732 29.700 0.187 0.000 1.111 165 E HN 0.515 nan 8.360 nan 0.000 0.410 166 W N 5.195 126.563 121.300 0.114 0.000 2.968 166 W HA 0.359 5.019 4.660 0.000 0.000 0.337 166 W C -2.115 174.518 176.519 0.190 0.000 1.060 166 W CA -1.088 56.325 57.345 0.115 0.000 1.240 166 W CB 0.982 30.481 29.460 0.065 0.000 1.370 166 W HN 0.391 nan 8.180 nan 0.000 0.459 167 Y N 6.983 127.222 120.300 -0.102 0.000 2.441 167 Y HA 0.556 5.106 4.550 -0.000 0.000 0.334 167 Y C -0.691 175.068 175.900 -0.235 0.000 1.061 167 Y CA -1.277 56.680 58.100 -0.239 0.000 1.032 167 Y CB 1.072 39.492 38.460 -0.066 0.000 1.266 167 Y HN 0.566 nan 8.280 nan 0.000 0.441 168 R N 3.593 123.591 120.500 -0.837 0.000 2.930 168 R HA 0.799 5.139 4.340 0.000 0.000 0.257 168 R C -1.538 174.246 176.300 -0.861 0.000 1.107 168 R CA -0.931 54.782 56.100 -0.645 0.000 0.999 168 R CB 2.588 32.639 30.300 -0.415 0.000 1.209 168 R HN 0.791 nan 8.270 nan 0.000 0.486 169 E N -0.721 119.186 120.200 -0.489 0.000 2.647 169 E HA 0.385 4.735 4.350 0.000 0.000 0.320 169 E C -0.702 175.792 176.600 -0.176 0.000 0.951 169 E CA 0.371 56.550 56.400 -0.367 0.000 0.809 169 E CB 0.890 30.380 29.700 -0.350 0.000 1.295 169 E HN 0.993 nan 8.360 nan 0.000 0.407 170 G N 4.049 112.772 108.800 -0.127 0.000 2.731 170 G HA2 -0.109 3.851 3.960 0.000 0.000 0.218 170 G HA3 -0.109 3.851 3.960 0.000 0.000 0.218 170 G C -1.209 173.650 174.900 -0.069 0.000 1.349 170 G CA -0.181 44.884 45.100 -0.059 0.000 1.225 170 G HN 0.698 nan 8.290 nan 0.000 0.526 171 R N -1.020 119.449 120.500 -0.053 0.000 2.536 171 R HA 0.634 4.974 4.340 0.000 0.000 0.269 171 R C -1.835 174.370 176.300 -0.160 0.000 1.113 171 R CA -0.826 55.205 56.100 -0.116 0.000 0.948 171 R CB 2.111 32.330 30.300 -0.135 0.000 1.237 171 R HN 0.804 nan 8.270 nan 0.000 0.441 172 V N 3.392 123.175 119.914 -0.217 0.000 2.385 172 V HA 0.327 4.447 4.120 0.000 0.000 0.277 172 V C -1.918 173.960 176.094 -0.360 0.000 1.012 172 V CA -1.513 60.633 62.300 -0.258 0.000 0.832 172 V CB 1.516 33.303 31.823 -0.061 0.000 1.028 172 V HN 0.740 nan 8.190 nan 0.000 0.436 173 P HA 0.334 nan 4.420 nan 0.000 0.272 173 P C -0.528 176.601 177.300 -0.285 0.000 1.223 173 P CA -0.182 62.688 63.100 -0.382 0.000 0.784 173 P CB 1.704 33.149 31.700 -0.425 0.000 0.923 174 L N 2.080 123.133 121.223 -0.283 0.000 3.165 174 L HA 0.277 4.617 4.340 0.000 0.000 0.327 174 L C 0.408 176.889 176.870 -0.648 0.000 1.294 174 L CA 0.173 54.804 54.840 -0.348 0.000 0.838 174 L CB 0.021 41.803 42.059 -0.461 0.000 1.274 174 L HN 0.495 nan 8.230 nan 0.000 0.590 175 H N -2.269 116.792 119.070 -0.014 0.000 3.749 175 H HA 0.113 4.669 4.556 0.000 0.000 0.266 175 H C 0.356 175.688 175.328 0.007 0.000 1.123 175 H CA 0.230 56.276 56.048 -0.004 0.000 1.189 175 H CB 0.411 30.160 29.762 -0.021 0.000 1.731 175 H HN 0.221 nan 8.280 nan 0.000 0.863 176 T N 0.210 114.814 114.554 0.084 0.000 2.932 176 T HA 0.289 4.639 4.350 0.000 0.000 0.312 176 T C 1.223 175.981 174.700 0.097 0.000 1.071 176 T CA -0.129 62.029 62.100 0.096 0.000 1.128 176 T CB 1.345 70.297 68.868 0.141 0.000 0.984 176 T HN 0.189 nan 8.240 nan 0.000 0.549 177 L N 0.934 122.206 121.223 0.081 0.000 3.229 177 L HA 0.355 4.695 4.340 0.000 0.000 0.286 177 L C 0.980 177.880 176.870 0.049 0.000 1.239 177 L CA -0.226 54.649 54.840 0.058 0.000 1.035 177 L CB 0.307 42.392 42.059 0.043 0.000 1.408 177 L HN 0.636 nan 8.230 nan 0.000 0.593 178 R N 1.592 122.135 120.500 0.071 0.000 2.487 178 R HA 0.717 5.057 4.340 0.000 0.000 0.288 178 R C -1.308 175.053 176.300 0.102 0.000 1.394 178 R CA -0.026 56.109 56.100 0.060 0.000 1.155 178 R CB 1.269 31.600 30.300 0.052 0.000 1.156 178 R HN 0.083 nan 8.270 nan 0.000 0.553 179 A N 1.843 124.713 122.820 0.083 0.000 2.527 179 A HA 0.499 4.819 4.320 0.000 0.000 0.293 179 A C -0.967 176.650 177.584 0.054 0.000 1.117 179 A CA -0.541 51.593 52.037 0.161 0.000 0.723 179 A CB 1.972 21.068 19.000 0.160 0.000 1.313 179 A HN 0.567 nan 8.150 nan 0.000 0.411 180 D N 0.938 121.355 120.400 0.029 0.000 3.007 180 D HA 0.216 4.856 4.640 0.000 0.000 0.363 180 D C -0.948 175.378 176.300 0.044 0.000 1.474 180 D CA 0.051 54.010 54.000 -0.068 0.000 0.767 180 D CB -0.030 40.611 40.800 -0.264 0.000 1.227 180 D HN 0.449 nan 8.370 nan 0.000 0.471 181 I N 1.498 122.169 120.570 0.169 0.000 2.363 181 I HA 0.153 4.323 4.170 0.000 0.000 0.292 181 I C 0.493 176.699 176.117 0.148 0.000 1.075 181 I CA -0.226 61.214 61.300 0.234 0.000 1.333 181 I CB 0.677 38.840 38.000 0.271 0.000 1.415 181 I HN -0.142 nan 8.210 nan 0.000 0.502 182 D N 5.984 126.470 120.400 0.143 0.000 2.312 182 D HA 0.357 4.997 4.640 0.000 0.000 0.248 182 D C -0.964 175.425 176.300 0.148 0.000 1.086 182 D CA 0.102 54.159 54.000 0.096 0.000 0.948 182 D CB 2.298 43.128 40.800 0.050 0.000 1.162 182 D HN 0.397 nan 8.370 nan 0.000 0.446 183 Y N 0.737 120.983 120.300 -0.089 0.000 2.393 183 Y HA 0.199 4.749 4.550 -0.000 0.000 0.320 183 Y C -1.887 173.918 175.900 -0.160 0.000 1.241 183 Y CA -0.528 57.448 58.100 -0.207 0.000 1.122 183 Y CB 0.741 39.009 38.460 -0.320 0.000 1.322 183 Y HN 0.409 nan 8.280 nan 0.000 0.441 184 N N 1.258 119.559 118.700 -0.666 0.000 2.732 184 N HA 0.758 5.498 4.740 0.000 0.000 0.259 184 N C -1.612 173.476 175.510 -0.703 0.000 1.402 184 N CA -0.781 51.998 53.050 -0.452 0.000 0.829 184 N CB 2.322 40.689 38.487 -0.199 0.000 1.495 184 N HN 0.574 nan 8.380 nan 0.000 0.511 185 T N -2.341 111.985 114.554 -0.380 0.000 2.916 185 T HA 0.867 5.217 4.350 0.000 0.000 0.292 185 T C -0.759 173.850 174.700 -0.153 0.000 1.055 185 T CA -0.618 61.313 62.100 -0.281 0.000 1.009 185 T CB 1.595 70.357 68.868 -0.178 0.000 1.118 185 T HN 0.287 nan 8.240 nan 0.000 0.497 186 S N 0.015 115.644 115.700 -0.119 0.000 2.697 186 S HA 0.724 5.194 4.470 0.000 0.000 0.289 186 S C -1.339 173.214 174.600 -0.078 0.000 1.149 186 S CA -1.013 57.143 58.200 -0.073 0.000 0.850 186 S CB 1.917 65.079 63.200 -0.063 0.000 1.151 186 S HN 0.841 nan 8.310 nan 0.000 0.491 187 E N -0.007 120.137 120.200 -0.093 0.000 2.321 187 E HA 0.591 4.941 4.350 0.000 0.000 0.278 187 E C -0.973 175.395 176.600 -0.386 0.000 0.902 187 E CA -0.672 55.613 56.400 -0.193 0.000 0.758 187 E CB 2.142 31.730 29.700 -0.186 0.000 1.213 187 E HN 0.682 nan 8.360 nan 0.000 0.426 188 A N 2.126 124.714 122.820 -0.388 0.000 2.272 188 A HA 0.428 4.748 4.320 0.000 0.000 0.275 188 A C -0.349 176.758 177.584 -0.796 0.000 1.096 188 A CA -0.206 51.587 52.037 -0.407 0.000 0.822 188 A CB 0.394 19.276 19.000 -0.196 0.000 1.088 188 A HN 0.724 nan 8.150 nan 0.000 0.495 189 H N 0.529 119.549 119.070 -0.083 0.000 2.823 189 H HA 0.153 4.710 4.556 0.000 0.000 0.222 189 H C 0.152 175.401 175.328 -0.132 0.000 1.414 189 H CA 0.205 56.197 56.048 -0.093 0.000 1.289 189 H CB -0.431 29.295 29.762 -0.060 0.000 1.970 189 H HN 0.877 nan 8.280 nan 0.000 0.517 190 T N -0.944 113.483 114.554 -0.210 0.000 2.701 190 T HA 0.020 4.370 4.350 0.000 0.000 0.303 190 T C 1.478 175.968 174.700 -0.350 0.000 1.030 190 T CA 0.115 61.982 62.100 -0.388 0.000 1.010 190 T CB 0.962 69.347 68.868 -0.805 0.000 1.007 190 T HN 0.357 nan 8.240 nan 0.000 0.532 191 T N -1.306 113.064 114.554 -0.307 0.000 3.278 191 T HA 0.193 4.543 4.350 0.000 0.000 0.251 191 T C 0.418 175.104 174.700 -0.023 0.000 1.039 191 T CA -0.105 61.951 62.100 -0.075 0.000 0.935 191 T CB -1.063 67.855 68.868 0.082 0.000 1.034 191 T HN 0.910 nan 8.240 nan 0.000 0.575 192 Y N -2.350 117.979 120.300 0.048 0.000 2.795 192 Y HA 0.624 5.174 4.550 0.000 0.000 0.274 192 Y C 0.596 176.517 175.900 0.035 0.000 1.035 192 Y CA -0.900 57.223 58.100 0.038 0.000 1.252 192 Y CB 0.191 38.672 38.460 0.035 0.000 1.399 192 Y HN 0.379 nan 8.280 nan 0.000 0.579 193 G N 0.349 108.981 108.800 -0.280 0.000 2.291 193 G HA2 0.326 4.286 3.960 0.000 0.000 0.249 193 G HA3 0.326 4.286 3.960 0.000 0.000 0.249 193 G C -2.077 172.718 174.900 -0.176 0.000 1.340 193 G CA -0.281 44.749 45.100 -0.115 0.000 1.017 193 G HN 0.319 nan 8.290 nan 0.000 0.470 194 V N 0.807 120.667 119.914 -0.090 0.000 2.531 194 V HA 0.669 4.789 4.120 0.000 0.000 0.301 194 V C -0.217 175.840 176.094 -0.063 0.000 1.034 194 V CA -0.473 61.761 62.300 -0.110 0.000 0.865 194 V CB 1.534 33.320 31.823 -0.062 0.000 0.995 194 V HN 0.657 nan 8.190 nan 0.000 0.424 195 I N 3.849 124.370 120.570 -0.081 0.000 2.382 195 I HA 0.525 4.695 4.170 0.000 0.000 0.285 195 I C 0.899 176.989 176.117 -0.044 0.000 1.007 195 I CA -0.297 60.996 61.300 -0.011 0.000 1.142 195 I CB 1.723 39.750 38.000 0.045 0.000 1.289 195 I HN 0.751 nan 8.210 nan 0.000 0.453 196 G N 5.488 114.278 108.800 -0.016 0.000 2.467 196 G HA2 0.531 4.491 3.960 0.000 0.000 0.257 196 G HA3 0.531 4.491 3.960 0.000 0.000 0.257 196 G C -0.540 174.360 174.900 -0.000 0.000 1.227 196 G CA -0.155 44.931 45.100 -0.023 0.000 0.835 196 G HN 0.350 nan 8.290 nan 0.000 0.556 197 V N 1.413 121.312 119.914 -0.025 0.000 2.789 197 V HA 0.652 4.772 4.120 0.000 0.000 0.311 197 V C -0.298 175.759 176.094 -0.061 0.000 1.073 197 V CA -0.900 61.391 62.300 -0.016 0.000 0.921 197 V CB 2.154 33.950 31.823 -0.044 0.000 1.009 197 V HN 0.824 nan 8.190 nan 0.000 0.426 198 K N 2.528 122.917 120.400 -0.017 0.000 2.550 198 K HA 0.748 5.068 4.320 0.000 0.000 0.252 198 K C -1.901 174.694 176.600 -0.007 0.000 0.943 198 K CA -0.604 55.612 56.287 -0.118 0.000 0.806 198 K CB 2.752 35.354 32.500 0.169 0.000 1.289 198 K HN 0.405 nan 8.250 nan 0.000 0.435 199 V N 2.270 121.997 119.914 -0.313 0.000 2.577 199 V HA 0.494 4.614 4.120 0.000 0.000 0.303 199 V C -1.609 174.425 176.094 -0.101 0.000 1.042 199 V CA -0.804 61.460 62.300 -0.060 0.000 0.872 199 V CB 1.140 32.919 31.823 -0.073 0.000 0.998 199 V HN 0.706 nan 8.190 nan 0.000 0.423 200 W N 5.535 126.910 121.300 0.125 0.000 2.543 200 W HA 0.759 5.419 4.660 0.000 0.000 0.318 200 W C -0.674 175.930 176.519 0.141 0.000 1.002 200 W CA -0.622 56.837 57.345 0.190 0.000 1.302 200 W CB 1.063 30.645 29.460 0.203 0.000 1.299 200 W HN 0.310 nan 8.180 nan 0.000 0.424 201 I N 3.161 123.915 120.570 0.307 0.000 2.404 201 I HA 0.343 4.513 4.170 0.000 0.000 0.293 201 I C -0.733 175.550 176.117 0.278 0.000 0.992 201 I CA -1.084 60.358 61.300 0.235 0.000 1.149 201 I CB 1.514 39.596 38.000 0.137 0.000 1.315 201 I HN 0.142 nan 8.210 nan 0.000 0.446 202 F N 6.722 126.725 119.950 0.088 0.000 2.359 202 F HA 0.325 4.852 4.527 0.000 0.000 0.355 202 F C 1.300 177.123 175.800 0.039 0.000 1.132 202 F CA -0.761 57.277 58.000 0.063 0.000 1.246 202 F CB 0.396 39.424 39.000 0.047 0.000 1.569 202 F HN 0.467 nan 8.300 nan 0.000 0.561 203 K N 2.082 122.415 120.400 -0.112 0.000 2.057 203 K HA 0.120 4.440 4.320 0.000 0.000 0.207 203 K C 1.003 177.469 176.600 -0.223 0.000 1.049 203 K CA 1.347 57.565 56.287 -0.115 0.000 0.931 203 K CB -0.048 32.401 32.500 -0.084 0.000 0.714 203 K HN 0.752 nan 8.250 nan 0.000 0.440 204 G N -1.108 107.423 108.800 -0.448 0.000 2.896 204 G HA2 0.133 4.093 3.960 0.000 0.000 0.247 204 G HA3 0.133 4.093 3.960 0.000 0.000 0.247 204 G C -0.599 173.780 174.900 -0.869 0.000 1.187 204 G CA -0.418 44.403 45.100 -0.465 0.000 0.837 204 G HN 0.106 nan 8.290 nan 0.000 0.559 205 E N -0.903 119.012 120.200 -0.475 0.000 2.447 205 E HA 0.338 4.688 4.350 0.000 0.000 0.204 205 E C 0.518 177.027 176.600 -0.151 0.000 0.977 205 E CA 0.116 56.332 56.400 -0.308 0.000 0.950 205 E CB 1.715 31.360 29.700 -0.092 0.000 0.975 205 E HN 0.392 nan 8.360 nan 0.000 0.496 206 I N 0.000 120.484 120.570 -0.144 0.000 2.984 206 I HA 0.000 4.170 4.170 0.000 0.000 0.288 206 I CA 0.000 61.252 61.300 -0.080 0.000 1.566 206 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494