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 3kir_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.319 177.300 0.031 0.000 1.155 2 P CA 0.000 63.117 63.100 0.029 0.000 0.800 2 P CB 0.000 31.722 31.700 0.037 0.000 0.726 3 L N 1.652 122.887 121.223 0.021 0.000 4.070 3 L HA 0.308 4.648 4.340 0.000 0.000 0.398 3 L C -1.448 175.413 176.870 -0.014 0.000 1.215 3 L CA 0.328 55.178 54.840 0.016 0.000 1.332 3 L CB 0.594 42.657 42.059 0.007 0.000 1.499 3 L HN 0.462 nan 8.230 nan 0.000 0.613 4 D N -0.495 119.891 120.400 -0.023 0.000 2.726 4 D HA 0.442 5.082 4.640 0.000 0.000 0.203 4 D C -0.990 175.279 176.300 -0.052 0.000 1.297 4 D CA -0.184 53.773 54.000 -0.070 0.000 0.863 4 D CB 0.846 41.593 40.800 -0.089 0.000 1.669 4 D HN -0.130 nan 8.370 nan 0.000 0.561 5 V N 0.594 120.462 119.914 -0.076 0.000 3.145 5 V HA 0.835 4.955 4.120 0.000 0.000 0.311 5 V C 1.925 177.989 176.094 -0.050 0.000 1.238 5 V CA -0.365 61.916 62.300 -0.031 0.000 1.066 5 V CB 0.668 32.514 31.823 0.038 0.000 1.144 5 V HN 0.762 nan 8.190 nan 0.000 0.465 6 A N 0.062 122.880 122.820 -0.003 0.000 1.836 6 A HA -0.114 4.206 4.320 0.000 0.000 0.215 6 A C 1.839 179.423 177.584 0.000 0.000 1.214 6 A CA 2.293 54.334 52.037 0.007 0.000 0.636 6 A CB -1.053 17.967 19.000 0.033 0.000 0.847 6 A HN 0.803 nan 8.150 nan 0.000 0.451 7 L N -0.699 120.557 121.223 0.055 0.000 2.189 7 L HA -0.257 4.083 4.340 0.000 0.000 0.214 7 L C 2.533 179.245 176.870 -0.264 0.000 1.097 7 L CA 1.980 56.870 54.840 0.084 0.000 0.764 7 L CB -0.818 41.449 42.059 0.347 0.000 0.900 7 L HN 0.533 nan 8.230 nan 0.000 0.436 8 K N 1.136 121.277 120.400 -0.431 0.000 1.963 8 K HA -0.203 4.117 4.320 0.000 0.000 0.216 8 K C 2.284 178.676 176.600 -0.346 0.000 1.045 8 K CA 1.735 57.528 56.287 -0.824 0.000 0.954 8 K CB -0.341 31.850 32.500 -0.515 0.000 0.732 8 K HN 0.013 nan 8.250 nan 0.000 0.442 9 R N 0.401 120.795 120.500 -0.177 0.000 2.073 9 R HA 0.045 4.385 4.340 0.000 0.000 0.229 9 R C 0.870 177.205 176.300 0.058 0.000 1.120 9 R CA 1.175 57.229 56.100 -0.076 0.000 0.967 9 R CB -0.025 30.215 30.300 -0.100 0.000 0.862 9 R HN 0.109 nan 8.270 nan 0.000 0.436 10 K N 0.249 120.667 120.400 0.030 0.000 3.120 10 K HA -0.131 4.189 4.320 0.000 0.000 0.275 10 K C 0.089 176.769 176.600 0.133 0.000 0.914 10 K CA 0.315 56.641 56.287 0.065 0.000 1.125 10 K CB 0.083 32.611 32.500 0.047 0.000 1.053 10 K HN 0.353 nan 8.250 nan 0.000 0.450 11 Y N -1.965 118.350 120.300 0.024 0.000 2.784 11 Y HA 0.020 4.570 4.550 0.000 0.000 0.267 11 Y C 1.202 177.107 175.900 0.008 0.000 1.117 11 Y CA 0.143 58.244 58.100 0.002 0.000 1.231 11 Y CB 0.275 38.661 38.460 -0.123 0.000 1.441 11 Y HN 0.006 nan 8.280 nan 0.000 0.469 12 Y N 2.267 122.522 120.300 -0.074 0.000 2.314 12 Y HA -0.022 4.528 4.550 0.000 0.000 0.293 12 Y C 1.303 177.120 175.900 -0.138 0.000 1.129 12 Y CA 1.454 59.468 58.100 -0.144 0.000 1.201 12 Y CB -0.276 38.173 38.460 -0.019 0.000 0.999 12 Y HN 0.346 nan 8.280 nan 0.000 0.541 13 E N -0.165 120.081 120.200 0.077 0.000 2.598 13 E HA 0.248 4.598 4.350 0.000 0.000 0.233 13 E C -0.159 176.434 176.600 -0.011 0.000 1.173 13 E CA 0.088 56.499 56.400 0.018 0.000 1.473 13 E CB 0.264 29.977 29.700 0.022 0.000 1.398 13 E HN 0.506 nan 8.360 nan 0.000 0.431 14 E N -0.602 119.570 120.200 -0.047 0.000 2.515 14 E HA -0.075 4.275 4.350 0.000 0.000 0.289 14 E C 1.364 177.918 176.600 -0.078 0.000 1.085 14 E CA 0.494 56.867 56.400 -0.043 0.000 2.145 14 E CB -0.060 29.633 29.700 -0.012 0.000 2.346 14 E HN 0.089 nan 8.360 nan 0.000 1.120 15 V N 2.749 122.601 119.914 -0.102 0.000 2.255 15 V HA -0.245 3.875 4.120 0.000 0.000 0.247 15 V C 2.271 178.237 176.094 -0.213 0.000 1.051 15 V CA 1.860 64.084 62.300 -0.126 0.000 1.018 15 V CB -0.760 31.001 31.823 -0.103 0.000 0.641 15 V HN 0.216 nan 8.190 nan 0.000 0.445 16 R N 0.718 120.975 120.500 -0.405 0.000 2.122 16 R HA -0.147 4.193 4.340 0.000 0.000 0.236 16 R C 0.576 176.782 176.300 -0.156 0.000 1.129 16 R CA 2.596 58.468 56.100 -0.379 0.000 0.925 16 R CB -2.378 27.649 30.300 -0.455 0.000 0.850 16 R HN 0.497 nan 8.270 nan 0.000 0.431 17 P HA -0.137 nan 4.420 nan 0.000 0.217 17 P C 1.097 178.365 177.300 -0.054 0.000 1.150 17 P CA 1.250 64.311 63.100 -0.065 0.000 0.832 17 P CB -0.002 31.664 31.700 -0.057 0.000 0.787 18 E N 0.870 121.032 120.200 -0.063 0.000 2.070 18 E HA -0.168 4.182 4.350 0.000 0.000 0.197 18 E C 2.028 178.591 176.600 -0.062 0.000 1.004 18 E CA 1.218 57.579 56.400 -0.064 0.000 0.805 18 E CB -1.312 28.355 29.700 -0.055 0.000 0.744 18 E HN 0.182 nan 8.360 nan 0.000 0.451 19 L N 0.376 121.600 121.223 0.000 0.000 2.633 19 L HA -0.016 4.324 4.340 0.000 0.000 0.235 19 L C 1.447 178.383 176.870 0.111 0.000 1.163 19 L CA 0.392 55.304 54.840 0.121 0.000 0.859 19 L CB -0.222 41.985 42.059 0.246 0.000 0.973 19 L HN 0.289 nan 8.230 nan 0.000 0.451 20 I N -1.781 118.790 120.570 0.001 0.000 4.181 20 I HA -0.004 4.166 4.170 0.000 0.000 0.331 20 I C 2.347 178.387 176.117 -0.128 0.000 1.312 20 I CA 0.092 61.359 61.300 -0.055 0.000 1.146 20 I CB -0.014 38.003 38.000 0.027 0.000 1.074 20 I HN 0.134 nan 8.210 nan 0.000 0.402 21 R N 1.198 121.619 120.500 -0.132 0.000 2.280 21 R HA 0.107 4.447 4.340 0.000 0.000 0.195 21 R C 2.109 178.276 176.300 -0.222 0.000 0.935 21 R CA 0.414 56.427 56.100 -0.145 0.000 1.033 21 R CB 0.304 30.537 30.300 -0.113 0.000 0.964 21 R HN 0.112 nan 8.270 nan 0.000 0.489 22 R N -0.809 119.480 120.500 -0.351 0.000 2.250 22 R HA 0.128 4.468 4.340 0.000 0.000 0.194 22 R C 0.787 176.639 176.300 -0.746 0.000 0.927 22 R CA 0.765 56.514 56.100 -0.585 0.000 1.052 22 R CB 0.290 30.109 30.300 -0.801 0.000 1.055 22 R HN 0.186 nan 8.270 nan 0.000 0.537 23 F N -1.095 118.685 119.950 -0.283 0.000 2.747 23 F HA 0.315 4.842 4.527 0.000 0.000 0.305 23 F C 0.979 176.509 175.800 -0.451 0.000 1.065 23 F CA 0.257 58.028 58.000 -0.381 0.000 1.230 23 F CB 0.356 39.025 39.000 -0.551 0.000 1.027 23 F HN 0.052 nan 8.300 nan 0.000 0.607 24 G N 1.733 110.331 108.800 -0.337 0.000 2.460 24 G HA2 -0.282 3.678 3.960 0.000 0.000 0.259 24 G HA3 -0.282 3.678 3.960 0.000 0.000 0.259 24 G C -0.795 173.979 174.900 -0.209 0.000 0.959 24 G CA -0.477 44.483 45.100 -0.233 0.000 1.330 24 G HN 0.209 nan 8.290 nan 0.000 0.451 25 Y N 0.174 120.510 120.300 0.061 0.000 2.326 25 Y HA 0.479 5.029 4.550 0.000 0.000 0.324 25 Y C 1.621 177.535 175.900 0.024 0.000 1.291 25 Y CA -0.809 57.316 58.100 0.043 0.000 1.348 25 Y CB 0.785 39.266 38.460 0.036 0.000 1.294 25 Y HN 0.388 nan 8.280 nan 0.000 0.525 26 Q N 0.030 119.954 119.800 0.206 0.000 2.352 26 Q HA 0.175 4.515 4.340 0.000 0.000 0.212 26 Q C -0.476 175.581 176.000 0.096 0.000 0.888 26 Q CA 0.340 56.211 55.803 0.114 0.000 0.934 26 Q CB 0.572 29.363 28.738 0.089 0.000 1.093 26 Q HN 0.571 nan 8.270 nan 0.000 0.523 27 N N 0.019 118.786 118.700 0.110 0.000 2.336 27 N HA 0.147 4.887 4.740 0.000 0.000 0.290 27 N C 0.547 176.062 175.510 0.007 0.000 1.058 27 N CA -0.099 52.990 53.050 0.065 0.000 0.865 27 N CB 2.829 41.375 38.487 0.097 0.000 1.581 27 N HN -0.248 nan 8.380 nan 0.000 0.480 28 V N 1.308 121.166 119.914 -0.093 0.000 2.720 28 V HA -0.137 3.983 4.120 0.000 0.000 0.256 28 V C 1.046 176.975 176.094 -0.274 0.000 1.082 28 V CA 1.313 63.472 62.300 -0.236 0.000 1.101 28 V CB -0.306 31.280 31.823 -0.395 0.000 0.693 28 V HN 0.661 nan 8.190 nan 0.000 0.479 29 W N -0.028 121.248 121.300 -0.041 0.000 3.468 29 W HA 0.184 4.844 4.660 0.000 0.000 0.352 29 W C 1.678 178.133 176.519 -0.107 0.000 1.212 29 W CA -0.104 57.209 57.345 -0.053 0.000 1.770 29 W CB 0.263 29.709 29.460 -0.022 0.000 1.005 29 W HN 0.237 nan 8.180 nan 0.000 0.766 30 E N -0.172 120.019 120.200 -0.015 0.000 2.715 30 E HA 0.042 4.392 4.350 0.000 0.000 0.224 30 E C -0.200 176.025 176.600 -0.625 0.000 0.962 30 E CA -0.100 56.171 56.400 -0.215 0.000 1.145 30 E CB 0.884 30.477 29.700 -0.178 0.000 1.083 30 E HN -0.088 nan 8.360 nan 0.000 0.506 31 V N 2.718 122.347 119.914 -0.475 0.000 2.539 31 V HA 0.387 4.507 4.120 0.000 0.000 0.292 31 V C -2.458 173.532 176.094 -0.174 0.000 1.045 31 V CA -2.461 59.532 62.300 -0.511 0.000 0.945 31 V CB 1.554 33.243 31.823 -0.223 0.000 0.993 31 V HN 0.064 nan 8.190 nan 0.000 0.464 32 P HA 0.188 nan 4.420 nan 0.000 0.264 32 P C -0.919 176.460 177.300 0.131 0.000 1.193 32 P CA 0.129 63.243 63.100 0.023 0.000 0.763 32 P CB 0.915 32.642 31.700 0.044 0.000 0.810 33 R N 2.520 123.098 120.500 0.131 0.000 3.287 33 R HA 0.710 5.050 4.340 0.000 0.000 0.221 33 R C -0.508 175.835 176.300 0.072 0.000 1.684 33 R CA -0.646 55.555 56.100 0.168 0.000 0.976 33 R CB -0.122 30.276 30.300 0.163 0.000 2.102 33 R HN 0.255 nan 8.270 nan 0.000 0.541 34 L N 1.112 122.329 121.223 -0.010 0.000 2.480 34 L HA 0.322 4.662 4.340 0.000 0.000 0.253 34 L C 0.627 177.432 176.870 -0.107 0.000 1.324 34 L CA 0.149 54.918 54.840 -0.118 0.000 0.916 34 L CB 1.268 43.111 42.059 -0.360 0.000 1.160 34 L HN 0.663 nan 8.230 nan 0.000 0.503 35 E N 1.999 122.174 120.200 -0.042 0.000 2.219 35 E HA -0.171 4.179 4.350 0.000 0.000 0.198 35 E C 0.586 177.148 176.600 -0.064 0.000 0.998 35 E CA 1.268 57.649 56.400 -0.032 0.000 0.818 35 E CB 0.419 30.110 29.700 -0.014 0.000 0.741 35 E HN 0.455 nan 8.360 nan 0.000 0.477 36 K N -1.999 118.346 120.400 -0.092 0.000 3.076 36 K HA 0.095 4.415 4.320 0.000 0.000 0.314 36 K C -2.234 174.306 176.600 -0.101 0.000 1.113 36 K CA -0.516 55.706 56.287 -0.108 0.000 0.860 36 K CB 0.678 33.133 32.500 -0.075 0.000 1.435 36 K HN -0.110 nan 8.250 nan 0.000 0.374 37 V N 2.032 121.873 119.914 -0.121 0.000 2.524 37 V HA 0.428 4.548 4.120 0.000 0.000 0.297 37 V C -1.009 174.999 176.094 -0.143 0.000 1.035 37 V CA -0.722 61.514 62.300 -0.108 0.000 0.867 37 V CB 1.806 33.563 31.823 -0.110 0.000 1.004 37 V HN 0.510 nan 8.190 nan 0.000 0.426 38 V N 6.323 126.167 119.914 -0.116 0.000 2.487 38 V HA 0.573 4.693 4.120 0.000 0.000 0.298 38 V C 0.015 176.029 176.094 -0.133 0.000 1.028 38 V CA -0.638 61.585 62.300 -0.130 0.000 0.860 38 V CB 1.813 33.583 31.823 -0.088 0.000 0.991 38 V HN 0.810 nan 8.190 nan 0.000 0.427 39 I N 1.781 122.245 120.570 -0.177 0.000 2.677 39 I HA 0.643 4.813 4.170 0.000 0.000 0.305 39 I C -0.167 175.893 176.117 -0.096 0.000 0.988 39 I CA -0.183 61.028 61.300 -0.149 0.000 1.260 39 I CB 1.374 39.243 38.000 -0.218 0.000 1.410 39 I HN 0.738 nan 8.210 nan 0.000 0.523 40 N N 1.911 120.574 118.700 -0.061 0.000 2.774 40 N HA 0.455 5.195 4.740 0.000 0.000 0.264 40 N C -0.677 174.816 175.510 -0.028 0.000 1.415 40 N CA -0.554 52.469 53.050 -0.045 0.000 0.815 40 N CB 2.423 40.887 38.487 -0.038 0.000 1.514 40 N HN 0.844 nan 8.380 nan 0.000 0.523 41 Q N -0.582 119.203 119.800 -0.024 0.000 1.594 41 Q HA 0.303 4.643 4.340 0.000 0.000 0.145 41 Q C 0.336 176.327 176.000 -0.016 0.000 0.421 41 Q CA 0.236 56.030 55.803 -0.014 0.000 0.726 41 Q CB 0.672 29.403 28.738 -0.013 0.000 0.772 41 Q HN 0.801 nan 8.270 nan 0.000 0.187 42 G N 0.296 109.086 108.800 -0.017 0.000 2.659 42 G HA2 -0.303 3.657 3.960 0.000 0.000 0.212 42 G HA3 -0.303 3.657 3.960 0.000 0.000 0.212 42 G C 0.608 175.499 174.900 -0.015 0.000 1.226 42 G CA 0.244 45.334 45.100 -0.016 0.000 0.739 42 G HN 0.236 nan 8.290 nan 0.000 0.528 43 L N -0.393 120.821 121.223 -0.015 0.000 3.437 43 L HA -0.274 4.066 4.340 0.000 0.000 0.069 43 L C 2.076 178.933 176.870 -0.022 0.000 4.438 43 L CA 3.820 58.651 54.840 -0.015 0.000 0.479 43 L CB -2.067 39.986 42.059 -0.009 0.000 3.549 43 L HN 2.729 nan 8.230 nan 0.000 0.729 44 G N 1.016 109.807 108.800 -0.016 0.000 2.520 44 G HA2 -0.125 3.835 3.960 0.000 0.000 0.264 44 G HA3 -0.125 3.835 3.960 0.000 0.000 0.264 44 G C -0.072 174.826 174.900 -0.004 0.000 1.140 44 G CA 0.343 45.435 45.100 -0.013 0.000 1.012 44 G HN 0.454 nan 8.290 nan 0.000 0.511 45 E N -0.096 120.105 120.200 0.001 0.000 2.346 45 E HA 0.627 4.977 4.350 0.000 0.000 0.239 45 E C 0.227 176.834 176.600 0.011 0.000 0.943 45 E CA 0.066 56.471 56.400 0.007 0.000 0.751 45 E CB 1.191 30.893 29.700 0.004 0.000 1.241 45 E HN 1.270 nan 8.360 nan 0.000 0.423 46 A N 3.272 126.103 122.820 0.019 0.000 3.464 46 A HA 0.251 4.571 4.320 0.000 0.000 0.243 46 A C -0.327 177.274 177.584 0.028 0.000 1.100 46 A CA -0.574 51.474 52.037 0.019 0.000 0.957 46 A CB 0.222 19.232 19.000 0.016 0.000 1.340 46 A HN 0.176 nan 8.150 nan 0.000 0.645 47 K N 1.241 121.660 120.400 0.032 0.000 2.235 47 K HA 0.359 4.679 4.320 0.000 0.000 0.266 47 K C -0.522 176.094 176.600 0.028 0.000 0.980 47 K CA -0.636 55.675 56.287 0.040 0.000 0.849 47 K CB 1.528 34.062 32.500 0.058 0.000 1.098 47 K HN 0.598 nan 8.250 nan 0.000 0.445 48 E N 2.478 122.692 120.200 0.023 0.000 2.420 48 E HA -0.263 4.087 4.350 0.000 0.000 0.306 48 E C -0.551 176.057 176.600 0.013 0.000 0.689 48 E CA 0.803 57.212 56.400 0.014 0.000 1.134 48 E CB -0.315 29.391 29.700 0.011 0.000 0.659 48 E HN 0.593 nan 8.360 nan 0.000 0.428 49 D N 0.263 120.669 120.400 0.010 0.000 4.120 49 D HA 0.097 4.737 4.640 0.000 0.000 0.323 49 D C -0.844 175.460 176.300 0.007 0.000 0.450 49 D CA 0.671 54.676 54.000 0.008 0.000 0.745 49 D CB 0.027 40.833 40.800 0.010 0.000 1.601 49 D HN 0.530 nan 8.370 nan 0.000 0.146 50 A N 0.989 123.813 122.820 0.007 0.000 3.215 50 A HA -0.070 4.250 4.320 0.000 0.000 0.263 50 A C -0.588 176.999 177.584 0.005 0.000 1.303 50 A CA -0.167 51.873 52.037 0.005 0.000 0.736 50 A CB -1.056 17.946 19.000 0.003 0.000 1.063 50 A HN 0.036 nan 8.150 nan 0.000 0.402 51 R N 1.366 121.870 120.500 0.007 0.000 2.267 51 R HA 0.451 4.791 4.340 0.000 0.000 0.319 51 R C 1.164 177.466 176.300 0.003 0.000 1.067 51 R CA -0.455 55.649 56.100 0.006 0.000 0.936 51 R CB 0.322 30.627 30.300 0.008 0.000 1.006 51 R HN 0.626 nan 8.270 nan 0.000 0.452 52 I N 2.211 122.782 120.570 0.001 0.000 2.834 52 I HA -0.040 4.130 4.170 0.000 0.000 0.239 52 I C 0.972 177.088 176.117 -0.002 0.000 1.073 52 I CA 0.095 61.394 61.300 -0.001 0.000 1.459 52 I CB -0.574 37.425 38.000 -0.002 0.000 1.288 52 I HN 0.345 nan 8.210 nan 0.000 0.455 53 L N 2.562 123.784 121.223 -0.002 0.000 3.965 53 L HA -0.231 4.109 4.340 0.000 0.000 0.476 53 L C 0.642 177.509 176.870 -0.005 0.000 1.201 53 L CA 0.868 55.706 54.840 -0.003 0.000 0.710 53 L CB -2.067 39.991 42.059 -0.002 0.000 1.509 53 L HN 0.575 nan 8.230 nan 0.000 0.815 54 E N -0.519 119.677 120.200 -0.006 0.000 2.583 54 E HA 0.041 4.391 4.350 0.000 0.000 0.213 54 E C 1.521 178.116 176.600 -0.008 0.000 0.989 54 E CA -0.315 56.080 56.400 -0.008 0.000 0.991 54 E CB 0.669 30.364 29.700 -0.007 0.000 1.040 54 E HN 0.267 nan 8.360 nan 0.000 0.481 55 K N 0.670 121.065 120.400 -0.007 0.000 2.387 55 K HA 0.205 4.525 4.320 0.000 0.000 0.198 55 K C 0.753 177.349 176.600 -0.006 0.000 1.022 55 K CA 0.163 56.446 56.287 -0.007 0.000 1.128 55 K CB 0.552 33.048 32.500 -0.006 0.000 0.853 55 K HN 0.107 nan 8.250 nan 0.000 0.523 56 A N -0.646 122.169 122.820 -0.008 0.000 2.456 56 A HA 0.357 4.677 4.320 0.000 0.000 0.237 56 A C 1.567 179.142 177.584 -0.015 0.000 1.217 56 A CA 0.452 52.484 52.037 -0.008 0.000 0.962 56 A CB 0.339 19.335 19.000 -0.005 0.000 1.079 56 A HN 0.187 nan 8.150 nan 0.000 0.536 57 A N 0.366 123.177 122.820 -0.016 0.000 2.081 57 A HA 0.073 4.393 4.320 0.000 0.000 0.214 57 A C 1.980 179.550 177.584 -0.022 0.000 1.158 57 A CA 1.267 53.292 52.037 -0.021 0.000 0.724 57 A CB -0.216 18.773 19.000 -0.017 0.000 0.826 57 A HN 0.660 nan 8.150 nan 0.000 0.463 58 Q N -1.038 118.751 119.800 -0.017 0.000 2.304 58 Q HA 0.135 4.475 4.340 0.000 0.000 0.204 58 Q C 1.732 177.722 176.000 -0.018 0.000 0.936 58 Q CA 0.720 56.513 55.803 -0.016 0.000 0.878 58 Q CB -0.510 28.222 28.738 -0.010 0.000 0.983 58 Q HN 0.561 nan 8.270 nan 0.000 0.516 59 E N 0.507 120.698 120.200 -0.015 0.000 2.333 59 E HA -0.141 4.209 4.350 0.000 0.000 0.198 59 E C 1.672 178.254 176.600 -0.030 0.000 1.007 59 E CA 0.606 56.998 56.400 -0.013 0.000 0.845 59 E CB 0.140 29.838 29.700 -0.003 0.000 0.766 59 E HN 0.411 nan 8.360 nan 0.000 0.507 60 L N -0.243 120.957 121.223 -0.039 0.000 2.354 60 L HA 0.125 4.465 4.340 0.000 0.000 0.212 60 L C 2.064 178.890 176.870 -0.073 0.000 1.091 60 L CA 1.344 56.145 54.840 -0.066 0.000 0.828 60 L CB -0.791 41.233 42.059 -0.057 0.000 0.973 60 L HN 0.094 nan 8.230 nan 0.000 0.461 61 A N 0.683 123.474 122.820 -0.048 0.000 1.841 61 A HA -0.185 4.135 4.320 0.000 0.000 0.214 61 A C 2.076 179.642 177.584 -0.030 0.000 1.195 61 A CA 1.550 53.564 52.037 -0.038 0.000 0.611 61 A CB -0.733 18.252 19.000 -0.025 0.000 0.835 61 A HN 0.361 nan 8.150 nan 0.000 0.443 62 L N 0.418 121.627 121.223 -0.023 0.000 2.011 62 L HA -0.289 4.051 4.340 0.000 0.000 0.225 62 L C 2.417 179.278 176.870 -0.015 0.000 1.084 62 L CA 2.517 57.349 54.840 -0.012 0.000 0.791 62 L CB -1.062 40.993 42.059 -0.007 0.000 0.898 62 L HN 0.673 nan 8.230 nan 0.000 0.440 63 I N -4.950 115.585 120.570 -0.058 0.000 3.241 63 I HA -0.121 4.049 4.170 0.000 0.000 0.280 63 I C 1.843 177.978 176.117 0.031 0.000 1.320 63 I CA 1.550 62.785 61.300 -0.109 0.000 1.413 63 I CB -0.610 37.151 38.000 -0.399 0.000 1.060 63 I HN 0.340 nan 8.210 nan 0.000 0.500 64 T N -0.595 113.978 114.554 0.032 0.000 3.010 64 T HA 0.338 4.689 4.350 0.000 0.000 0.253 64 T C 1.348 176.074 174.700 0.043 0.000 0.939 64 T CA 0.708 62.849 62.100 0.069 0.000 0.910 64 T CB 0.144 68.968 68.868 -0.074 0.000 1.226 64 T HN 0.578 nan 8.240 nan 0.000 0.508 65 G N 1.491 110.302 108.800 0.018 0.000 2.179 65 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 65 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 65 G C -0.096 174.805 174.900 0.002 0.000 0.977 65 G CA 0.640 45.750 45.100 0.017 0.000 0.641 65 G HN 0.729 nan 8.290 nan 0.000 0.533 66 Q N -0.096 119.694 119.800 -0.015 0.000 2.365 66 Q HA 0.628 4.968 4.340 0.000 0.000 0.269 66 Q C -0.627 175.353 176.000 -0.034 0.000 1.061 66 Q CA -0.997 54.790 55.803 -0.026 0.000 0.816 66 Q CB 0.909 29.622 28.738 -0.041 0.000 1.325 66 Q HN 0.218 nan 8.270 nan 0.000 0.446 67 K N 3.637 124.021 120.400 -0.028 0.000 2.276 67 K HA 0.381 4.701 4.320 0.000 0.000 0.285 67 K C -2.421 174.159 176.600 -0.034 0.000 1.062 67 K CA -1.545 54.726 56.287 -0.027 0.000 0.918 67 K CB 0.104 32.593 32.500 -0.019 0.000 1.055 67 K HN 0.318 nan 8.250 nan 0.000 0.477 68 P HA 0.263 nan 4.420 nan 0.000 0.276 68 P C -0.941 176.339 177.300 -0.033 0.000 1.261 68 P CA -0.770 62.305 63.100 -0.042 0.000 0.800 68 P CB 1.035 32.706 31.700 -0.049 0.000 1.066 69 A N 0.629 123.429 122.820 -0.033 0.000 2.312 69 A HA 0.511 4.831 4.320 0.000 0.000 0.328 69 A C -0.278 177.291 177.584 -0.025 0.000 1.158 69 A CA -0.712 51.309 52.037 -0.026 0.000 0.821 69 A CB 0.622 19.606 19.000 -0.027 0.000 1.170 69 A HN 0.306 nan 8.150 nan 0.000 0.490 70 V N 1.841 121.743 119.914 -0.019 0.000 2.432 70 V HA 0.384 4.504 4.120 0.000 0.000 0.271 70 V C 0.825 176.909 176.094 -0.016 0.000 1.046 70 V CA -0.197 62.093 62.300 -0.017 0.000 0.945 70 V CB 0.801 32.616 31.823 -0.013 0.000 0.992 70 V HN 0.930 nan 8.190 nan 0.000 0.471 71 T N 5.613 120.157 114.554 -0.017 0.000 2.928 71 T HA 0.637 4.987 4.350 0.000 0.000 0.284 71 T C -0.156 174.536 174.700 -0.012 0.000 1.008 71 T CA -0.502 61.589 62.100 -0.016 0.000 1.057 71 T CB 0.695 69.552 68.868 -0.019 0.000 1.018 71 T HN 0.760 nan 8.240 nan 0.000 0.493 72 R N 1.162 121.656 120.500 -0.010 0.000 2.807 72 R HA 0.744 5.084 4.340 0.000 0.000 0.276 72 R C -0.438 175.858 176.300 -0.006 0.000 0.979 72 R CA -0.827 55.269 56.100 -0.007 0.000 0.928 72 R CB 1.816 32.113 30.300 -0.006 0.000 1.191 72 R HN 0.741 nan 8.270 nan 0.000 0.471 73 A N 1.394 124.213 122.820 -0.003 0.000 2.257 73 A HA 0.378 4.698 4.320 0.000 0.000 0.290 73 A C -0.055 177.529 177.584 -0.001 0.000 1.201 73 A CA -0.109 51.927 52.037 -0.002 0.000 0.863 73 A CB 0.563 19.564 19.000 0.001 0.000 1.256 73 A HN 0.855 nan 8.150 nan 0.000 0.506 74 K N -0.881 119.518 120.400 -0.000 0.000 2.606 74 K HA 0.163 4.483 4.320 0.000 0.000 0.199 74 K C 0.859 177.460 176.600 0.002 0.000 1.403 74 K CA -0.372 55.915 56.287 -0.000 0.000 1.011 74 K CB -0.119 32.380 32.500 -0.002 0.000 1.623 74 K HN 0.359 nan 8.250 nan 0.000 0.512 75 K N 1.623 122.025 120.400 0.003 0.000 3.045 75 K HA 0.217 4.537 4.320 0.000 0.000 0.355 75 K C -0.014 176.591 176.600 0.009 0.000 1.033 75 K CA 0.450 56.740 56.287 0.005 0.000 1.253 75 K CB -0.093 32.410 32.500 0.006 0.000 1.198 75 K HN 0.003 nan 8.250 nan 0.000 0.487 76 S N 0.083 115.791 115.700 0.013 0.000 2.561 76 S HA 0.232 4.702 4.470 0.000 0.000 0.292 76 S C -0.392 174.225 174.600 0.028 0.000 1.107 76 S CA -0.649 57.562 58.200 0.019 0.000 0.969 76 S CB 0.916 64.126 63.200 0.015 0.000 1.150 76 S HN 0.318 nan 8.310 nan 0.000 0.451 77 I N 3.883 124.477 120.570 0.040 0.000 2.664 77 I HA 0.054 4.224 4.170 0.000 0.000 0.291 77 I C 1.636 177.797 176.117 0.074 0.000 1.120 77 I CA 0.138 61.475 61.300 0.063 0.000 1.503 77 I CB -0.462 37.584 38.000 0.078 0.000 1.506 77 I HN 0.812 nan 8.210 nan 0.000 0.621 78 S N 0.518 116.245 115.700 0.045 0.000 2.723 78 S HA -0.047 4.423 4.470 0.000 0.000 0.231 78 S C 1.106 175.721 174.600 0.026 0.000 0.967 78 S CA 0.418 58.635 58.200 0.029 0.000 0.958 78 S CB -0.403 62.806 63.200 0.014 0.000 0.778 78 S HN 0.482 nan 8.310 nan 0.000 0.537 79 N N 0.114 118.849 118.700 0.060 0.000 2.299 79 N HA 0.329 5.069 4.740 0.000 0.000 0.187 79 N C -0.710 174.872 175.510 0.120 0.000 1.099 79 N CA 0.164 53.254 53.050 0.067 0.000 0.867 79 N CB 0.233 38.771 38.487 0.084 0.000 0.974 79 N HN 0.472 nan 8.380 nan 0.000 0.477 80 F N 0.753 120.702 119.950 -0.001 0.000 2.866 80 F HA 0.224 4.751 4.527 0.000 0.000 0.411 80 F C -0.688 175.112 175.800 -0.001 0.000 1.271 80 F CA -0.522 57.477 58.000 -0.001 0.000 1.136 80 F CB -0.201 38.799 39.000 -0.000 0.000 2.430 80 F HN -0.272 nan 8.300 nan 0.000 0.544 81 K N 0.901 121.368 120.400 0.111 0.000 0.841 81 K HA -0.199 4.121 4.320 0.000 0.000 0.809 81 K C -0.291 176.358 176.600 0.081 0.000 2.059 81 K CA 0.691 57.030 56.287 0.086 0.000 1.442 81 K CB -0.362 32.203 32.500 0.108 0.000 2.678 81 K HN 0.499 nan 8.250 nan 0.000 0.259 82 L N -0.347 120.909 121.223 0.054 0.000 2.238 82 L HA -0.356 3.984 4.340 0.000 0.000 0.416 82 L C 0.259 177.148 176.870 0.031 0.000 1.004 82 L CA 1.332 56.195 54.840 0.038 0.000 1.106 82 L CB -0.088 41.994 42.059 0.039 0.000 0.159 82 L HN 0.790 nan 8.230 nan 0.000 0.549 83 R N 1.742 122.254 120.500 0.020 0.000 3.014 83 R HA 0.634 4.974 4.340 0.000 0.000 0.262 83 R C 0.175 176.481 176.300 0.010 0.000 1.066 83 R CA -0.490 55.619 56.100 0.015 0.000 0.939 83 R CB 0.409 30.717 30.300 0.013 0.000 1.372 83 R HN 0.454 nan 8.270 nan 0.000 0.431 84 K N -0.896 119.508 120.400 0.007 0.000 11.155 84 K HA -0.286 4.034 4.320 0.000 0.000 0.529 84 K C 0.648 177.250 176.600 0.003 0.000 0.388 84 K CA 1.911 58.200 56.287 0.004 0.000 1.934 84 K CB -1.505 30.997 32.500 0.004 0.000 0.783 84 K HN 0.850 nan 8.250 nan 0.000 1.245 85 G N -1.682 107.120 108.800 0.003 0.000 2.500 85 G HA2 0.421 4.381 3.960 0.000 0.000 0.299 85 G HA3 0.421 4.381 3.960 0.000 0.000 0.299 85 G C -0.582 174.320 174.900 0.002 0.000 1.242 85 G CA -0.170 44.931 45.100 0.001 0.000 0.859 85 G HN 0.551 nan 8.290 nan 0.000 0.481 86 M N 0.679 120.279 119.600 0.000 0.000 2.210 86 M HA -0.126 4.354 4.480 0.000 0.000 0.198 86 M C -1.885 174.416 176.300 0.001 0.000 0.319 86 M CA 0.881 56.181 55.300 -0.000 0.000 0.399 86 M CB -1.145 31.455 32.600 0.001 0.000 1.227 86 M HN 0.436 nan 8.290 nan 0.000 0.931 87 P HA 0.494 nan 4.420 nan 0.000 0.346 87 P C -0.511 176.789 177.300 -0.000 0.000 1.303 87 P CA -0.437 62.665 63.100 0.003 0.000 0.801 87 P CB 0.778 32.481 31.700 0.004 0.000 1.827 88 I N -0.734 119.836 120.570 -0.000 0.000 2.362 88 I HA 0.609 4.779 4.170 0.000 0.000 0.289 88 I C 0.501 176.613 176.117 -0.008 0.000 0.994 88 I CA -0.427 60.870 61.300 -0.004 0.000 1.158 88 I CB 0.040 38.039 38.000 -0.002 0.000 1.315 88 I HN 0.605 nan 8.210 nan 0.000 0.451 89 G N 6.239 115.032 108.800 -0.011 0.000 2.289 89 G HA2 0.440 4.400 3.960 0.000 0.000 0.315 89 G HA3 0.440 4.400 3.960 0.000 0.000 0.315 89 G C -2.132 172.757 174.900 -0.018 0.000 1.587 89 G CA -0.485 44.606 45.100 -0.015 0.000 0.949 89 G HN 0.263 nan 8.290 nan 0.000 0.626 90 L N 2.868 124.078 121.223 -0.022 0.000 2.319 90 L HA 0.820 5.160 4.340 0.000 0.000 0.281 90 L C 0.067 176.916 176.870 -0.036 0.000 1.005 90 L CA -0.879 53.945 54.840 -0.027 0.000 0.828 90 L CB 1.452 43.495 42.059 -0.026 0.000 1.227 90 L HN 0.646 nan 8.230 nan 0.000 0.415 91 R N 4.040 124.516 120.500 -0.040 0.000 2.673 91 R HA 0.822 5.162 4.340 0.000 0.000 0.281 91 R C -2.296 173.969 176.300 -0.058 0.000 0.991 91 R CA -0.573 55.497 56.100 -0.050 0.000 0.896 91 R CB 2.160 32.434 30.300 -0.043 0.000 1.201 91 R HN 0.387 nan 8.270 nan 0.000 0.457 92 V N 3.102 122.969 119.914 -0.078 0.000 2.777 92 V HA 0.470 4.590 4.120 0.000 0.000 0.306 92 V C -1.154 174.877 176.094 -0.105 0.000 1.112 92 V CA -0.298 61.950 62.300 -0.085 0.000 0.917 92 V CB 2.563 34.331 31.823 -0.093 0.000 1.018 92 V HN 0.901 nan 8.190 nan 0.000 0.426 93 T N 8.088 122.589 114.554 -0.088 0.000 2.845 93 T HA 0.614 4.964 4.350 0.000 0.000 0.288 93 T C -0.411 174.229 174.700 -0.100 0.000 0.980 93 T CA -0.147 61.898 62.100 -0.092 0.000 1.071 93 T CB 0.849 69.678 68.868 -0.066 0.000 0.941 93 T HN 0.544 nan 8.240 nan 0.000 0.487 94 L N 4.246 125.395 121.223 -0.123 0.000 2.325 94 L HA 0.551 4.891 4.340 0.000 0.000 0.281 94 L C 0.201 177.003 176.870 -0.113 0.000 1.004 94 L CA -0.714 54.054 54.840 -0.120 0.000 0.823 94 L CB 1.366 43.323 42.059 -0.171 0.000 1.236 94 L HN 0.407 nan 8.230 nan 0.000 0.415 95 R N 4.233 124.685 120.500 -0.080 0.000 2.534 95 R HA 0.646 4.986 4.340 0.000 0.000 0.301 95 R C -0.600 175.670 176.300 -0.049 0.000 0.961 95 R CA -0.997 55.058 56.100 -0.076 0.000 0.871 95 R CB 2.265 32.542 30.300 -0.039 0.000 1.170 95 R HN 0.638 nan 8.270 nan 0.000 0.446 96 R N 0.963 121.410 120.500 -0.087 0.000 3.360 96 R HA -0.324 4.016 4.340 0.000 0.000 0.648 96 R C -0.262 176.132 176.300 0.157 0.000 0.241 96 R CA 0.697 56.824 56.100 0.045 0.000 1.988 96 R CB -0.927 29.472 30.300 0.164 0.000 0.834 96 R HN 0.824 nan 8.270 nan 0.000 0.634 97 D N -0.005 120.643 120.400 0.414 0.000 4.333 97 D HA -0.325 4.315 4.640 0.000 0.000 0.358 97 D C 1.635 178.089 176.300 0.257 0.000 0.472 97 D CA 2.844 57.041 54.000 0.328 0.000 1.185 97 D CB -0.709 40.196 40.800 0.175 0.000 0.581 97 D HN 0.671 nan 8.370 nan 0.000 0.288 98 R N 0.045 120.631 120.500 0.143 0.000 2.139 98 R HA -0.167 4.173 4.340 0.000 0.000 0.243 98 R C 2.443 178.806 176.300 0.105 0.000 1.145 98 R CA 1.676 57.841 56.100 0.108 0.000 0.976 98 R CB -0.644 29.688 30.300 0.054 0.000 0.866 98 R HN 0.574 nan 8.270 nan 0.000 0.449 99 M N -0.142 119.473 119.600 0.025 0.000 2.065 99 M HA -0.199 4.281 4.480 0.000 0.000 0.259 99 M C 1.760 178.059 176.300 -0.002 0.000 1.071 99 M CA 1.974 57.215 55.300 -0.100 0.000 1.109 99 M CB -0.351 32.042 32.600 -0.346 0.000 1.313 99 M HN 0.093 nan 8.290 nan 0.000 0.408 100 W N 0.893 122.253 121.300 0.100 0.000 2.335 100 W HA -0.138 4.522 4.660 0.000 0.000 0.311 100 W C 2.148 178.741 176.519 0.123 0.000 1.213 100 W CA 1.230 58.638 57.345 0.105 0.000 1.274 100 W CB -0.610 28.892 29.460 0.070 0.000 1.148 100 W HN 0.237 nan 8.180 nan 0.000 0.498 101 I N -0.833 119.945 120.570 0.347 0.000 2.185 101 I HA -0.367 3.803 4.170 0.000 0.000 0.246 101 I C 2.274 178.520 176.117 0.214 0.000 1.088 101 I CA 1.694 63.132 61.300 0.231 0.000 1.347 101 I CB -0.813 37.295 38.000 0.180 0.000 1.041 101 I HN -0.008 nan 8.210 nan 0.000 0.415 102 F N 1.408 121.416 119.950 0.096 0.000 2.074 102 F HA -0.088 4.439 4.527 0.000 0.000 0.290 102 F C 2.287 178.153 175.800 0.109 0.000 1.118 102 F CA 1.328 59.377 58.000 0.083 0.000 1.199 102 F CB -0.494 38.527 39.000 0.035 0.000 1.012 102 F HN -0.197 nan 8.300 nan 0.000 0.472 103 L N 0.435 121.942 121.223 0.473 0.000 2.085 103 L HA -0.321 4.019 4.340 0.000 0.000 0.218 103 L C 2.367 179.312 176.870 0.125 0.000 1.080 103 L CA 1.826 56.856 54.840 0.318 0.000 0.776 103 L CB -0.764 41.474 42.059 0.297 0.000 0.891 103 L HN 0.308 nan 8.230 nan 0.000 0.437 104 E N 0.750 121.041 120.200 0.153 0.000 1.987 104 E HA -0.277 4.073 4.350 0.000 0.000 0.214 104 E C 1.970 178.551 176.600 -0.030 0.000 1.012 104 E CA 2.091 58.546 56.400 0.091 0.000 0.881 104 E CB -0.117 29.650 29.700 0.112 0.000 0.806 104 E HN 0.266 nan 8.360 nan 0.000 0.516 105 K N -0.052 120.304 120.400 -0.074 0.000 2.107 105 K HA -0.228 4.092 4.320 0.000 0.000 0.211 105 K C 2.254 178.718 176.600 -0.227 0.000 1.049 105 K CA 1.535 57.742 56.287 -0.134 0.000 0.927 105 K CB -0.564 31.861 32.500 -0.125 0.000 0.714 105 K HN 0.190 nan 8.250 nan 0.000 0.452 106 L N 1.329 122.355 121.223 -0.329 0.000 2.021 106 L HA -0.178 4.162 4.340 0.000 0.000 0.215 106 L C 1.194 177.886 176.870 -0.297 0.000 1.074 106 L CA 1.814 56.438 54.840 -0.360 0.000 0.760 106 L CB -0.309 41.597 42.059 -0.255 0.000 0.889 106 L HN 0.149 nan 8.230 nan 0.000 0.433 107 L N -0.143 120.939 121.223 -0.236 0.000 3.035 107 L HA 0.267 4.607 4.340 0.000 0.000 0.232 107 L C 0.586 177.356 176.870 -0.167 0.000 1.341 107 L CA -0.023 54.674 54.840 -0.239 0.000 1.177 107 L CB -0.655 41.258 42.059 -0.243 0.000 1.555 107 L HN 0.340 nan 8.230 nan 0.000 0.473 108 N N -1.879 116.709 118.700 -0.186 0.000 2.539 108 N HA 0.034 4.774 4.740 0.000 0.000 0.326 108 N C 1.006 176.415 175.510 -0.169 0.000 0.622 108 N CA 0.213 53.177 53.050 -0.143 0.000 1.237 108 N CB 0.499 38.929 38.487 -0.094 0.000 1.806 108 N HN -0.074 nan 8.380 nan 0.000 1.552 109 V N 0.997 120.800 119.914 -0.184 0.000 3.307 109 V HA 0.454 4.574 4.120 0.000 0.000 0.253 109 V C 1.522 177.447 176.094 -0.282 0.000 1.149 109 V CA 1.084 63.271 62.300 -0.188 0.000 1.112 109 V CB -0.004 31.740 31.823 -0.131 0.000 0.777 109 V HN 0.423 nan 8.190 nan 0.000 0.464 110 A N 1.443 124.037 122.820 -0.376 0.000 3.534 110 A HA 0.039 4.359 4.320 0.000 0.000 0.160 110 A C 1.992 179.265 177.584 -0.519 0.000 1.460 110 A CA 1.276 52.976 52.037 -0.561 0.000 0.851 110 A CB -0.866 17.721 19.000 -0.688 0.000 1.068 110 A HN 0.342 nan 8.150 nan 0.000 0.487 111 L N -0.728 120.163 121.223 -0.553 0.000 2.143 111 L HA -0.293 4.047 4.340 0.000 0.000 0.231 111 L C -0.439 175.878 176.870 -0.922 0.000 1.106 111 L CA 2.360 56.731 54.840 -0.781 0.000 0.827 111 L CB -2.921 38.651 42.059 -0.812 0.000 0.915 111 L HN 0.286 nan 8.230 nan 0.000 0.448 112 P HA -0.246 nan 4.420 nan 0.000 0.221 112 P C 0.400 177.475 177.300 -0.374 0.000 1.107 112 P CA 1.714 64.549 63.100 -0.443 0.000 0.986 112 P CB -0.119 31.411 31.700 -0.283 0.000 0.774 113 R N 0.120 120.437 120.500 -0.305 0.000 2.296 113 R HA 0.376 4.716 4.340 0.000 0.000 0.327 113 R C -0.081 176.093 176.300 -0.210 0.000 1.137 113 R CA -0.031 55.944 56.100 -0.209 0.000 1.020 113 R CB -0.584 29.618 30.300 -0.163 0.000 1.110 113 R HN 0.349 nan 8.270 nan 0.000 0.499 114 I N 3.963 124.441 120.570 -0.153 0.000 2.878 114 I HA 0.087 4.257 4.170 0.000 0.000 0.286 114 I C 0.401 176.534 176.117 0.028 0.000 1.593 114 I CA -0.266 60.989 61.300 -0.076 0.000 0.806 114 I CB 0.322 38.267 38.000 -0.091 0.000 1.811 114 I HN 0.568 nan 8.210 nan 0.000 0.593 115 R N 0.549 121.052 120.500 0.005 0.000 3.937 115 R HA -0.262 4.078 4.340 0.000 0.000 0.317 115 R C 0.375 176.706 176.300 0.052 0.000 0.307 115 R CA 2.173 58.287 56.100 0.024 0.000 1.084 115 R CB -1.018 29.302 30.300 0.032 0.000 0.948 115 R HN 0.375 nan 8.270 nan 0.000 0.579 116 D N 0.041 120.488 120.400 0.079 0.000 2.338 116 D HA 0.176 4.816 4.640 0.000 0.000 0.224 116 D C 0.959 177.360 176.300 0.168 0.000 0.967 116 D CA 0.663 54.715 54.000 0.087 0.000 0.896 116 D CB -0.085 40.744 40.800 0.049 0.000 1.028 116 D HN 0.193 nan 8.370 nan 0.000 0.493 117 F N 1.160 121.105 119.950 -0.009 0.000 1.374 117 F HA -0.402 4.125 4.527 0.000 0.000 0.067 117 F C 0.482 176.287 175.800 0.008 0.000 0.131 117 F CA 1.364 59.362 58.000 -0.004 0.000 0.284 117 F CB 0.250 39.238 39.000 -0.021 0.000 0.721 117 F HN 0.114 nan 8.300 nan 0.000 0.665 118 R N 1.411 121.211 120.500 -1.167 0.000 2.161 118 R HA 0.377 4.717 4.340 0.000 0.000 0.146 118 R C -0.162 175.610 176.300 -0.879 0.000 0.892 118 R CA 0.604 56.318 56.100 -0.644 0.000 0.687 118 R CB -0.875 29.256 30.300 -0.282 0.000 1.268 118 R HN 2.418 nan 8.270 nan 0.000 0.415 119 G N 1.109 108.970 108.800 -1.564 0.000 2.814 119 G HA2 -0.248 3.712 3.960 0.000 0.000 0.677 119 G HA3 -0.248 3.712 3.960 0.000 0.000 0.677 119 G C -0.252 174.425 174.900 -0.372 0.000 1.429 119 G CA -0.296 44.509 45.100 -0.492 0.000 0.868 119 G HN 0.173 nan 8.290 nan 0.000 0.553 120 L N 0.729 122.080 121.223 0.213 0.000 2.464 120 L HA 0.247 4.587 4.340 0.000 0.000 0.264 120 L C 1.477 178.540 176.870 0.322 0.000 1.199 120 L CA -0.879 54.179 54.840 0.363 0.000 0.818 120 L CB 0.366 42.786 42.059 0.602 0.000 1.102 120 L HN 0.772 nan 8.230 nan 0.000 0.473 121 N N 2.330 121.171 118.700 0.235 0.000 2.395 121 N HA 0.019 4.759 4.740 0.000 0.000 0.246 121 N C -1.877 173.707 175.510 0.123 0.000 1.246 121 N CA -0.928 52.199 53.050 0.129 0.000 0.879 121 N CB 1.027 39.556 38.487 0.070 0.000 1.098 121 N HN 0.393 nan 8.380 nan 0.000 0.444 122 P HA -0.150 nan 4.420 nan 0.000 0.212 122 P C -0.526 176.750 177.300 -0.040 0.000 1.180 122 P CA 0.825 63.866 63.100 -0.099 0.000 0.770 122 P CB -0.432 31.247 31.700 -0.034 0.000 0.568 123 N N -0.554 118.173 118.700 0.045 0.000 2.438 123 N HA 0.143 4.883 4.740 0.000 0.000 0.267 123 N C -0.139 175.479 175.510 0.179 0.000 1.222 123 N CA 0.037 53.208 53.050 0.201 0.000 0.930 123 N CB -0.100 38.457 38.487 0.117 0.000 1.083 123 N HN 0.047 nan 8.380 nan 0.000 0.476 124 S N 0.666 116.509 115.700 0.238 0.000 3.101 124 S HA 0.259 4.729 4.470 0.000 0.000 0.252 124 S C -0.517 173.994 174.600 -0.149 0.000 0.920 124 S CA -0.505 57.646 58.200 -0.082 0.000 1.158 124 S CB -0.278 62.696 63.200 -0.376 0.000 1.125 124 S HN 0.479 nan 8.310 nan 0.000 0.608 125 F N 1.387 121.415 119.950 0.130 0.000 2.532 125 F HA 0.350 4.877 4.527 0.000 0.000 0.278 125 F C 0.094 175.922 175.800 0.047 0.000 0.975 125 F CA -0.630 57.448 58.000 0.130 0.000 1.292 125 F CB -0.698 38.400 39.000 0.162 0.000 1.112 125 F HN -0.069 nan 8.300 nan 0.000 0.703 126 D N 1.052 121.654 120.400 0.337 0.000 4.323 126 D HA 0.042 4.682 4.640 0.000 0.000 0.228 126 D C 1.259 177.619 176.300 0.100 0.000 1.011 126 D CA 1.302 55.394 54.000 0.154 0.000 1.233 126 D CB -0.741 40.120 40.800 0.102 0.000 0.738 126 D HN 0.640 nan 8.370 nan 0.000 0.375 127 G N 2.975 111.810 108.800 0.060 0.000 4.674 127 G HA2 -0.452 3.508 3.960 0.000 0.000 0.322 127 G HA3 -0.452 3.508 3.960 0.000 0.000 0.322 127 G C 0.317 175.243 174.900 0.044 0.000 1.649 127 G CA 0.796 45.917 45.100 0.035 0.000 1.604 127 G HN 0.637 nan 8.290 nan 0.000 0.855 128 R N 3.036 123.571 120.500 0.058 0.000 2.446 128 R HA 0.392 4.732 4.340 0.000 0.000 0.325 128 R C 1.279 177.639 176.300 0.100 0.000 0.997 128 R CA 0.210 56.345 56.100 0.059 0.000 1.010 128 R CB -0.731 29.598 30.300 0.048 0.000 0.946 128 R HN 0.733 nan 8.270 nan 0.000 0.422 129 G N 2.864 111.711 108.800 0.079 0.000 2.846 129 G HA2 -0.046 3.914 3.960 0.000 0.000 0.257 129 G HA3 -0.046 3.914 3.960 0.000 0.000 0.257 129 G C -0.232 174.772 174.900 0.172 0.000 1.253 129 G CA -0.263 44.903 45.100 0.111 0.000 0.918 129 G HN 0.819 nan 8.290 nan 0.000 0.597 130 N N -2.881 115.958 118.700 0.231 0.000 6.033 130 N HA -0.189 4.551 4.740 0.000 0.000 0.394 130 N C -1.172 174.543 175.510 0.341 0.000 1.156 130 N CA 0.750 53.943 53.050 0.238 0.000 2.206 130 N CB -0.549 38.010 38.487 0.120 0.000 0.665 130 N HN 0.832 nan 8.380 nan 0.000 0.591 131 Y N 0.458 120.782 120.300 0.040 0.000 2.638 131 Y HA 0.621 5.171 4.550 0.000 0.000 0.339 131 Y C -1.054 174.787 175.900 -0.099 0.000 1.084 131 Y CA -0.572 57.413 58.100 -0.191 0.000 1.068 131 Y CB 1.654 39.884 38.460 -0.384 0.000 1.294 131 Y HN 0.651 nan 8.280 nan 0.000 0.480 132 N N 1.996 120.143 118.700 -0.922 0.000 2.591 132 N HA 0.681 5.421 4.740 0.000 0.000 0.263 132 N C -2.216 172.907 175.510 -0.645 0.000 1.308 132 N CA -0.417 52.312 53.050 -0.535 0.000 0.837 132 N CB 2.474 40.773 38.487 -0.312 0.000 1.548 132 N HN 0.621 nan 8.380 nan 0.000 0.493 133 L N -2.842 118.247 121.223 -0.224 0.000 2.866 133 L HA 0.896 5.236 4.340 0.000 0.000 0.262 133 L C -0.516 176.355 176.870 0.002 0.000 0.986 133 L CA -0.854 53.932 54.840 -0.090 0.000 0.925 133 L CB 1.217 43.312 42.059 0.060 0.000 1.484 133 L HN 0.578 nan 8.230 nan 0.000 0.414 134 G N 0.717 109.531 108.800 0.024 0.000 2.563 134 G HA2 0.755 4.715 3.960 0.000 0.000 0.302 134 G HA3 0.755 4.715 3.960 0.000 0.000 0.302 134 G C -1.936 173.005 174.900 0.068 0.000 1.301 134 G CA -0.821 44.306 45.100 0.045 0.000 0.965 134 G HN 0.537 nan 8.290 nan 0.000 0.480 135 L N 0.986 122.260 121.223 0.085 0.000 2.322 135 L HA 0.525 4.865 4.340 0.000 0.000 0.281 135 L C 1.599 178.509 176.870 0.067 0.000 1.014 135 L CA -0.597 54.291 54.840 0.079 0.000 0.815 135 L CB 1.893 44.014 42.059 0.104 0.000 1.247 135 L HN 0.626 nan 8.230 nan 0.000 0.421 136 R N 0.829 121.360 120.500 0.050 0.000 2.119 136 R HA 0.092 4.432 4.340 0.000 0.000 0.222 136 R C -0.240 176.087 176.300 0.046 0.000 1.088 136 R CA 0.686 56.811 56.100 0.042 0.000 0.984 136 R CB 0.353 30.673 30.300 0.034 0.000 0.884 136 R HN 0.637 nan 8.270 nan 0.000 0.447 137 E N 0.397 120.624 120.200 0.046 0.000 2.202 137 E HA 0.038 4.388 4.350 0.000 0.000 0.272 137 E C 0.298 176.949 176.600 0.084 0.000 0.951 137 E CA -0.272 56.159 56.400 0.052 0.000 0.813 137 E CB 1.765 31.483 29.700 0.029 0.000 1.151 137 E HN 0.178 nan 8.360 nan 0.000 0.398 138 Q N 1.797 121.666 119.800 0.116 0.000 2.391 138 Q HA -0.037 4.303 4.340 0.000 0.000 0.211 138 Q C 1.544 177.685 176.000 0.234 0.000 0.908 138 Q CA 0.405 56.326 55.803 0.197 0.000 0.920 138 Q CB -0.193 28.635 28.738 0.150 0.000 1.056 138 Q HN 0.509 nan 8.270 nan 0.000 0.523 139 L N -0.013 121.297 121.223 0.146 0.000 2.478 139 L HA 0.119 4.459 4.340 0.000 0.000 0.223 139 L C 1.923 178.834 176.870 0.069 0.000 1.140 139 L CA 0.680 55.602 54.840 0.136 0.000 0.842 139 L CB -0.973 41.170 42.059 0.141 0.000 0.953 139 L HN 0.249 nan 8.230 nan 0.000 0.452 140 I N -3.328 117.227 120.570 -0.025 0.000 2.800 140 I HA -0.012 4.158 4.170 0.000 0.000 0.266 140 I C 0.727 176.685 176.117 -0.266 0.000 1.249 140 I CA 0.475 61.667 61.300 -0.180 0.000 1.458 140 I CB -1.522 36.303 38.000 -0.292 0.000 1.093 140 I HN -0.031 nan 8.210 nan 0.000 0.466 141 F N 2.981 122.899 119.950 -0.053 0.000 2.418 141 F HA 0.317 4.844 4.527 0.000 0.000 0.341 141 F C -0.677 175.083 175.800 -0.065 0.000 1.120 141 F CA -2.122 55.831 58.000 -0.077 0.000 1.232 141 F CB -0.016 38.959 39.000 -0.042 0.000 1.175 141 F HN -0.129 nan 8.300 nan 0.000 0.569 142 P HA -0.230 nan 4.420 nan 0.000 0.202 142 P C 1.054 178.398 177.300 0.072 0.000 1.171 142 P CA 2.053 65.186 63.100 0.056 0.000 0.925 142 P CB -0.043 31.674 31.700 0.028 0.000 0.760 143 E N -0.107 120.135 120.200 0.070 0.000 2.197 143 E HA -0.218 4.132 4.350 0.000 0.000 0.205 143 E C 1.223 177.858 176.600 0.058 0.000 1.029 143 E CA 0.771 57.202 56.400 0.051 0.000 0.828 143 E CB -1.395 28.326 29.700 0.035 0.000 0.737 143 E HN 0.272 nan 8.360 nan 0.000 0.464 144 I N 2.161 122.784 120.570 0.088 0.000 2.496 144 I HA -0.007 4.163 4.170 0.000 0.000 0.285 144 I C 0.732 176.904 176.117 0.091 0.000 1.080 144 I CA -0.049 61.304 61.300 0.088 0.000 1.404 144 I CB 1.301 39.373 38.000 0.119 0.000 1.403 144 I HN -0.030 nan 8.210 nan 0.000 0.539 145 T N 5.494 120.096 114.554 0.080 0.000 2.801 145 T HA 0.091 4.441 4.350 0.000 0.000 0.324 145 T C 0.346 175.140 174.700 0.157 0.000 1.088 145 T CA 0.598 62.756 62.100 0.096 0.000 0.975 145 T CB 0.380 69.285 68.868 0.062 0.000 1.316 145 T HN 0.596 nan 8.240 nan 0.000 0.533 146 Y N -0.653 119.655 120.300 0.014 0.000 2.494 146 Y HA 0.245 4.795 4.550 0.000 0.000 0.271 146 Y C 1.740 177.646 175.900 0.010 0.000 1.113 146 Y CA 0.864 58.971 58.100 0.012 0.000 1.240 146 Y CB 0.020 38.484 38.460 0.007 0.000 1.268 146 Y HN 0.771 nan 8.280 nan 0.000 0.510 147 D N -0.307 119.995 120.400 -0.164 0.000 2.349 147 D HA -0.043 4.597 4.640 0.000 0.000 0.215 147 D C 1.773 177.980 176.300 -0.155 0.000 1.016 147 D CA 0.755 54.609 54.000 -0.243 0.000 0.870 147 D CB -0.239 40.504 40.800 -0.095 0.000 0.917 147 D HN 0.420 nan 8.370 nan 0.000 0.524 148 M N 0.371 119.916 119.600 -0.091 0.000 2.465 148 M HA 0.194 4.674 4.480 0.000 0.000 0.249 148 M C -0.158 176.111 176.300 -0.051 0.000 1.130 148 M CA -0.001 55.267 55.300 -0.053 0.000 1.067 148 M CB 0.876 33.466 32.600 -0.016 0.000 1.394 148 M HN -0.068 nan 8.290 nan 0.000 0.483 149 V N 3.232 123.104 119.914 -0.070 0.000 2.353 149 V HA 0.069 4.189 4.120 0.000 0.000 0.264 149 V C 0.556 176.610 176.094 -0.066 0.000 1.049 149 V CA 0.018 62.294 62.300 -0.040 0.000 0.896 149 V CB 0.561 32.392 31.823 0.013 0.000 1.025 149 V HN 0.539 nan 8.190 nan 0.000 0.475 150 D N 6.004 126.378 120.400 -0.042 0.000 2.201 150 D HA 0.073 4.713 4.640 0.000 0.000 0.209 150 D C 0.617 176.905 176.300 -0.020 0.000 0.961 150 D CA 0.814 54.790 54.000 -0.040 0.000 0.861 150 D CB 0.624 41.406 40.800 -0.030 0.000 0.997 150 D HN 0.594 nan 8.370 nan 0.000 0.486 151 A N 1.991 124.808 122.820 -0.005 0.000 2.409 151 A HA 0.498 4.818 4.320 0.000 0.000 0.300 151 A C 0.201 177.796 177.584 0.018 0.000 1.273 151 A CA -0.897 51.143 52.037 0.006 0.000 0.774 151 A CB 0.366 19.368 19.000 0.004 0.000 1.144 151 A HN 0.394 nan 8.150 nan 0.000 0.472 152 L N 2.260 123.500 121.223 0.028 0.000 2.455 152 L HA 0.578 4.918 4.340 0.000 0.000 0.272 152 L C 0.492 177.385 176.870 0.037 0.000 1.174 152 L CA -0.519 54.348 54.840 0.044 0.000 0.869 152 L CB 0.249 42.340 42.059 0.054 0.000 1.130 152 L HN 0.904 nan 8.230 nan 0.000 0.474 153 R N 3.187 123.714 120.500 0.045 0.000 3.361 153 R HA 0.979 5.319 4.340 0.000 0.000 0.188 153 R C -0.162 176.168 176.300 0.050 0.000 1.441 153 R CA -0.373 55.749 56.100 0.037 0.000 0.810 153 R CB 0.636 30.953 30.300 0.029 0.000 1.658 153 R HN 0.753 nan 8.270 nan 0.000 0.483 154 G N -0.447 108.383 108.800 0.050 0.000 2.619 154 G HA2 0.585 4.545 3.960 0.000 0.000 0.305 154 G HA3 0.585 4.545 3.960 0.000 0.000 0.305 154 G C -1.436 173.503 174.900 0.065 0.000 1.330 154 G CA -0.621 44.519 45.100 0.065 0.000 0.789 154 G HN 0.753 nan 8.290 nan 0.000 0.487 155 M N -1.002 118.642 119.600 0.073 0.000 2.569 155 M HA 0.493 4.973 4.480 0.000 0.000 0.287 155 M C -2.555 173.780 176.300 0.057 0.000 1.130 155 M CA -0.873 54.462 55.300 0.058 0.000 0.885 155 M CB 2.003 34.648 32.600 0.075 0.000 1.759 155 M HN 0.309 nan 8.290 nan 0.000 0.515 156 D N 2.666 123.079 120.400 0.023 0.000 2.193 156 D HA 0.769 5.409 4.640 0.000 0.000 0.249 156 D C -0.887 175.417 176.300 0.006 0.000 1.034 156 D CA -0.055 53.950 54.000 0.009 0.000 0.902 156 D CB 2.262 43.051 40.800 -0.017 0.000 1.182 156 D HN 0.665 nan 8.370 nan 0.000 0.436 157 I N 1.172 121.750 120.570 0.013 0.000 2.499 157 I HA 0.444 4.614 4.170 0.000 0.000 0.288 157 I C 0.279 176.399 176.117 0.005 0.000 1.048 157 I CA -0.668 60.639 61.300 0.012 0.000 1.062 157 I CB 1.996 40.050 38.000 0.091 0.000 1.238 157 I HN 0.333 nan 8.210 nan 0.000 0.426 158 A N 4.832 127.645 122.820 -0.012 0.000 2.951 158 A HA 0.914 5.234 4.320 0.000 0.000 0.239 158 A C -0.348 177.265 177.584 0.049 0.000 1.623 158 A CA -0.599 51.438 52.037 -0.001 0.000 0.868 158 A CB 1.562 20.549 19.000 -0.023 0.000 1.712 158 A HN 0.828 nan 8.150 nan 0.000 0.558 159 V N -0.211 119.731 119.914 0.047 0.000 4.036 159 V HA 0.244 4.364 4.120 0.000 0.000 0.235 159 V C -1.411 174.718 176.094 0.057 0.000 1.341 159 V CA -0.555 61.784 62.300 0.064 0.000 1.102 159 V CB 0.269 32.188 31.823 0.159 0.000 0.913 159 V HN 0.852 nan 8.190 nan 0.000 0.483 160 V N 5.888 125.812 119.914 0.015 0.000 2.649 160 V HA 0.704 4.824 4.120 0.000 0.000 0.292 160 V C 0.719 176.823 176.094 0.017 0.000 1.055 160 V CA 0.469 62.779 62.300 0.017 0.000 1.023 160 V CB 1.843 33.664 31.823 -0.004 0.000 0.992 160 V HN 0.943 nan 8.190 nan 0.000 0.480 161 T N 1.943 116.516 114.554 0.031 0.000 2.909 161 T HA 0.223 4.573 4.350 0.000 0.000 0.299 161 T C 0.818 175.531 174.700 0.021 0.000 1.073 161 T CA -0.438 61.680 62.100 0.030 0.000 0.999 161 T CB 1.737 70.635 68.868 0.049 0.000 1.098 161 T HN 0.650 nan 8.240 nan 0.000 0.477 162 T N 1.583 116.151 114.554 0.022 0.000 3.113 162 T HA 0.181 4.531 4.350 0.000 0.000 0.263 162 T C 1.023 175.714 174.700 -0.014 0.000 1.143 162 T CA 0.328 62.435 62.100 0.012 0.000 1.090 162 T CB -0.229 68.661 68.868 0.036 0.000 0.922 162 T HN 0.763 nan 8.240 nan 0.000 0.521 163 A N 1.250 124.063 122.820 -0.011 0.000 2.425 163 A HA 0.331 4.651 4.320 0.000 0.000 0.249 163 A C 0.896 178.461 177.584 -0.031 0.000 1.084 163 A CA -0.435 51.580 52.037 -0.037 0.000 0.781 163 A CB 0.563 19.547 19.000 -0.028 0.000 1.019 163 A HN 0.406 nan 8.150 nan 0.000 0.490 164 E N 0.722 120.890 120.200 -0.052 0.000 2.066 164 E HA 0.027 4.377 4.350 0.000 0.000 0.207 164 E C 0.468 177.044 176.600 -0.040 0.000 0.937 164 E CA 0.725 57.103 56.400 -0.038 0.000 0.906 164 E CB -0.509 29.166 29.700 -0.041 0.000 0.986 164 E HN 0.826 nan 8.360 nan 0.000 0.490 165 T N 2.156 116.672 114.554 -0.063 0.000 2.867 165 T HA -0.046 4.304 4.350 0.000 0.000 0.297 165 T C 0.665 175.312 174.700 -0.087 0.000 0.989 165 T CA -0.134 61.927 62.100 -0.065 0.000 1.159 165 T CB 0.481 69.304 68.868 -0.076 0.000 0.928 165 T HN 0.218 nan 8.240 nan 0.000 0.538 166 D N 1.454 121.812 120.400 -0.069 0.000 2.411 166 D HA -0.149 4.491 4.640 0.000 0.000 0.226 166 D C 1.160 177.320 176.300 -0.234 0.000 0.988 166 D CA 0.448 54.369 54.000 -0.131 0.000 0.938 166 D CB -0.033 40.726 40.800 -0.069 0.000 0.883 166 D HN 0.707 nan 8.370 nan 0.000 0.525 167 E N 1.144 121.253 120.200 -0.151 0.000 2.028 167 E HA -0.159 4.191 4.350 0.000 0.000 0.191 167 E C 1.939 178.491 176.600 -0.080 0.000 0.988 167 E CA 1.314 57.650 56.400 -0.106 0.000 0.799 167 E CB -0.006 29.665 29.700 -0.049 0.000 0.755 167 E HN 0.454 nan 8.360 nan 0.000 0.447 168 E N -0.022 120.072 120.200 -0.176 0.000 2.038 168 E HA -0.205 4.145 4.350 0.000 0.000 0.195 168 E C 2.019 178.593 176.600 -0.045 0.000 1.000 168 E CA 1.088 57.369 56.400 -0.198 0.000 0.803 168 E CB -0.275 29.196 29.700 -0.381 0.000 0.750 168 E HN 0.293 nan 8.360 nan 0.000 0.448 169 A N 1.481 124.233 122.820 -0.112 0.000 2.125 169 A HA -0.164 4.156 4.320 0.000 0.000 0.219 169 A C 2.063 179.506 177.584 -0.235 0.000 1.156 169 A CA 1.351 53.328 52.037 -0.100 0.000 0.671 169 A CB -0.365 18.611 19.000 -0.040 0.000 0.794 169 A HN -0.008 nan 8.150 nan 0.000 0.459 170 R N 0.254 120.535 120.500 -0.365 0.000 2.115 170 R HA 0.115 4.455 4.340 0.000 0.000 0.226 170 R C 1.963 178.239 176.300 -0.040 0.000 1.100 170 R CA 1.718 57.563 56.100 -0.425 0.000 0.980 170 R CB -0.914 29.150 30.300 -0.392 0.000 0.875 170 R HN 0.351 nan 8.270 nan 0.000 0.445 171 A N 0.914 123.754 122.820 0.032 0.000 1.823 171 A HA -0.063 4.257 4.320 0.000 0.000 0.214 171 A C 2.200 179.834 177.584 0.082 0.000 1.225 171 A CA 1.235 53.334 52.037 0.104 0.000 0.604 171 A CB -1.147 17.976 19.000 0.205 0.000 0.878 171 A HN 0.370 nan 8.150 nan 0.000 0.450 172 L N -0.514 120.763 121.223 0.091 0.000 2.123 172 L HA -0.263 4.077 4.340 0.000 0.000 0.217 172 L C 2.349 179.218 176.870 -0.001 0.000 1.081 172 L CA 1.654 56.541 54.840 0.078 0.000 0.772 172 L CB -0.175 41.942 42.059 0.096 0.000 0.890 172 L HN 0.476 nan 8.230 nan 0.000 0.437 173 L N -1.168 119.983 121.223 -0.120 0.000 2.162 173 L HA -0.157 4.183 4.340 0.000 0.000 0.205 173 L C 2.405 179.176 176.870 -0.165 0.000 1.086 173 L CA 1.067 55.619 54.840 -0.481 0.000 0.778 173 L CB -0.372 41.174 42.059 -0.855 0.000 0.928 173 L HN 0.323 nan 8.230 nan 0.000 0.446 174 E N 0.723 120.926 120.200 0.006 0.000 2.150 174 E HA -0.149 4.201 4.350 0.000 0.000 0.193 174 E C 1.535 178.170 176.600 0.059 0.000 0.985 174 E CA 0.530 56.940 56.400 0.016 0.000 0.814 174 E CB 0.112 29.882 29.700 0.116 0.000 0.752 174 E HN 0.421 nan 8.360 nan 0.000 0.466 175 L N 1.368 122.633 121.223 0.070 0.000 2.873 175 L HA 0.074 4.414 4.340 0.000 0.000 0.252 175 L C 0.616 177.568 176.870 0.138 0.000 1.266 175 L CA 0.179 55.069 54.840 0.083 0.000 1.111 175 L CB 0.094 42.194 42.059 0.069 0.000 1.440 175 L HN 0.255 nan 8.230 nan 0.000 0.427 176 L N -1.183 120.150 121.223 0.184 0.000 4.114 176 L HA 0.231 4.571 4.340 0.000 0.000 0.398 176 L C 0.903 177.940 176.870 0.278 0.000 1.159 176 L CA 0.134 55.142 54.840 0.281 0.000 1.399 176 L CB 0.775 43.074 42.059 0.400 0.000 1.605 176 L HN 0.255 nan 8.230 nan 0.000 0.629 177 G N 0.479 109.398 108.800 0.199 0.000 2.167 177 G HA2 -0.243 3.717 3.960 0.000 0.000 0.194 177 G HA3 -0.243 3.717 3.960 0.000 0.000 0.194 177 G C -0.346 174.543 174.900 -0.019 0.000 1.027 177 G CA -0.582 44.562 45.100 0.072 0.000 0.717 177 G HN 0.070 nan 8.290 nan 0.000 0.501 178 F N 2.670 122.463 119.950 -0.261 0.000 2.451 178 F HA 0.355 4.882 4.527 0.000 0.000 0.356 178 F C -1.118 174.204 175.800 -0.797 0.000 1.178 178 F CA -2.650 55.059 58.000 -0.484 0.000 1.210 178 F CB 0.914 39.550 39.000 -0.607 0.000 1.504 178 F HN -0.008 nan 8.300 nan 0.000 0.598 179 P HA -0.055 nan 4.420 nan 0.000 0.264 179 P C -0.738 176.526 177.300 -0.060 0.000 1.183 179 P CA 0.650 63.691 63.100 -0.099 0.000 0.763 179 P CB 0.499 32.302 31.700 0.172 0.000 0.807 180 F N 1.716 121.724 119.950 0.095 0.000 2.536 180 F HA 0.354 4.881 4.527 0.000 0.000 0.322 180 F C 1.732 177.540 175.800 0.013 0.000 1.144 180 F CA -1.099 56.945 58.000 0.074 0.000 0.924 180 F CB 2.405 41.472 39.000 0.111 0.000 1.181 180 F HN 0.222 nan 8.300 nan 0.000 0.438 181 R N 3.543 124.151 120.500 0.180 0.000 2.366 181 R HA 0.003 4.343 4.340 0.000 0.000 0.201 181 R C 0.384 176.721 176.300 0.060 0.000 1.057 181 R CA 0.172 56.298 56.100 0.044 0.000 1.086 181 R CB -0.177 30.108 30.300 -0.023 0.000 0.914 181 R HN 0.648 nan 8.270 nan 0.000 0.476 182 K N 0.000 120.466 120.400 0.110 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.327 56.287 0.066 0.000 0.838 182 K CB 0.000 32.562 32.500 0.103 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543