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 1kbu_1_B DATA FIRST_RESID 19 DATA SEQUENCE TSDEVRKNLM DMFRDRQAFS EHTWKMLLSV CRSWAAWCKL NNRKWFPAEP DATA SEQUENCE EDVRDYLLYL QARGLAVKTI QQHLGQLNML HRRSGLPRPS DSNAVSLVMR DATA SEQUENCE RIRKENVDAG ERAKQALAFE RTDFDQVRSL MENSDRCQDI RNLAFLGIAY DATA SEQUENCE NTLLRIAEIA RIRVKDISRT DGGRMLIHIG RTKTLVSTAG VEKALSLGVT DATA SEQUENCE KLVERWISVS GVADDPNNYL FCRVRKNGVA APSATSQLST RALEGIFEAT DATA SEQUENCE HRLIYGAKDD SGQRYLAWSG HSARVGAARD MARAGVSIPE IMQAGGWTNV DATA SEQUENCE NIVMNYIRNL XXXXGAMVRL LED 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.703 174.700 0.005 0.000 1.109 19 T CA 0.000 62.100 62.100 0.000 0.000 1.349 19 T CB 0.000 68.867 68.868 -0.003 0.000 0.612 20 S N 1.016 116.715 115.700 -0.003 0.000 2.834 20 S HA -0.382 4.088 4.470 -0.000 0.000 0.372 20 S C 1.415 176.026 174.600 0.018 0.000 1.453 20 S CA 2.857 61.060 58.200 0.004 0.000 1.081 20 S CB -0.954 62.244 63.200 -0.004 0.000 1.263 20 S HN 0.897 nan 8.310 nan 0.000 0.453 21 D N 0.223 120.632 120.400 0.016 0.000 2.097 21 D HA -0.031 4.609 4.640 -0.000 0.000 0.197 21 D C 2.062 178.379 176.300 0.029 0.000 0.984 21 D CA 1.268 55.280 54.000 0.020 0.000 0.826 21 D CB -0.542 40.268 40.800 0.016 0.000 0.973 21 D HN 0.692 nan 8.370 nan 0.000 0.460 22 E N 0.218 120.435 120.200 0.028 0.000 2.110 22 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 22 E C 2.138 178.767 176.600 0.048 0.000 0.988 22 E CA 0.479 56.900 56.400 0.035 0.000 0.804 22 E CB 0.279 29.997 29.700 0.029 0.000 0.745 22 E HN 0.004 nan 8.360 nan 0.000 0.458 23 V N 0.639 120.585 119.914 0.052 0.000 2.379 23 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 23 V C 2.444 178.584 176.094 0.078 0.000 1.044 23 V CA 1.431 63.779 62.300 0.080 0.000 1.036 23 V CB -0.415 31.468 31.823 0.101 0.000 0.664 23 V HN 0.223 nan 8.190 nan 0.000 0.453 24 R N 0.101 120.636 120.500 0.060 0.000 2.120 24 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 24 R C 2.379 178.712 176.300 0.054 0.000 1.123 24 R CA 1.497 57.627 56.100 0.049 0.000 0.975 24 R CB -0.144 30.177 30.300 0.034 0.000 0.866 24 R HN 0.422 nan 8.270 nan 0.000 0.446 25 K N 0.072 120.506 120.400 0.056 0.000 2.186 25 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 25 K C 1.355 178.002 176.600 0.079 0.000 1.052 25 K CA 1.051 57.376 56.287 0.063 0.000 0.965 25 K CB 0.050 32.581 32.500 0.052 0.000 0.746 25 K HN 0.231 nan 8.250 nan 0.000 0.457 26 N N 0.513 119.260 118.700 0.078 0.000 2.080 26 N HA -0.149 4.591 4.740 -0.000 0.000 0.189 26 N C 1.724 177.299 175.510 0.108 0.000 1.036 26 N CA 0.771 53.874 53.050 0.089 0.000 0.846 26 N CB -0.004 38.531 38.487 0.081 0.000 1.015 26 N HN -0.023 nan 8.380 nan 0.000 0.423 27 L N 0.833 122.112 121.223 0.095 0.000 2.012 27 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 27 L C 2.267 179.234 176.870 0.161 0.000 1.073 27 L CA 1.559 56.461 54.840 0.103 0.000 0.748 27 L CB -0.643 41.442 42.059 0.043 0.000 0.891 27 L HN 0.249 nan 8.230 nan 0.000 0.431 28 M N -0.978 118.701 119.600 0.132 0.000 2.108 28 M HA -0.234 4.246 4.480 -0.000 0.000 0.261 28 M C 1.642 178.066 176.300 0.206 0.000 1.066 28 M CA 1.611 57.011 55.300 0.165 0.000 1.107 28 M CB -0.267 32.398 32.600 0.109 0.000 1.356 28 M HN 0.168 nan 8.290 nan 0.000 0.406 29 D N -0.528 119.968 120.400 0.159 0.000 2.263 29 D HA -0.167 4.473 4.640 -0.000 0.000 0.208 29 D C 1.797 178.214 176.300 0.194 0.000 0.971 29 D CA 1.061 55.149 54.000 0.148 0.000 0.867 29 D CB -0.153 40.716 40.800 0.115 0.000 0.929 29 D HN 0.426 nan 8.370 nan 0.000 0.492 30 M N -0.898 118.854 119.600 0.254 0.000 2.193 30 M HA -0.075 4.405 4.480 -0.000 0.000 0.265 30 M C 1.870 178.431 176.300 0.434 0.000 1.071 30 M CA 0.955 56.474 55.300 0.365 0.000 1.140 30 M CB -0.020 32.786 32.600 0.343 0.000 1.369 30 M HN -0.027 nan 8.290 nan 0.000 0.423 31 F N 0.666 120.755 119.950 0.231 0.000 2.293 31 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 31 F C 2.306 178.128 175.800 0.035 0.000 1.086 31 F CA 1.452 59.504 58.000 0.086 0.000 1.375 31 F CB -0.301 38.701 39.000 0.002 0.000 1.045 31 F HN 0.067 nan 8.300 nan 0.000 0.516 32 R N 0.309 120.799 120.500 -0.017 0.000 2.070 32 R HA -0.126 4.214 4.340 -0.000 0.000 0.233 32 R C 0.356 176.552 176.300 -0.172 0.000 1.137 32 R CA 1.755 57.778 56.100 -0.129 0.000 0.945 32 R CB -0.408 29.912 30.300 0.032 0.000 0.845 32 R HN 0.167 nan 8.270 nan 0.000 0.430 33 D N 0.535 120.916 120.400 -0.033 0.000 3.168 33 D HA 0.076 4.716 4.640 -0.000 0.000 0.255 33 D C 0.684 177.021 176.300 0.062 0.000 1.314 33 D CA -0.019 53.969 54.000 -0.020 0.000 0.900 33 D CB 0.448 41.245 40.800 -0.004 0.000 1.072 33 D HN 0.181 nan 8.370 nan 0.000 0.487 34 R N 0.170 120.663 120.500 -0.011 0.000 2.119 34 R HA -0.168 4.172 4.340 -0.000 0.000 0.246 34 R C 1.833 178.309 176.300 0.295 0.000 1.146 34 R CA 1.202 57.380 56.100 0.131 0.000 0.962 34 R CB 0.110 30.195 30.300 -0.360 0.000 0.863 34 R HN 0.264 nan 8.270 nan 0.000 0.442 35 Q N -0.289 119.549 119.800 0.063 0.000 2.297 35 Q HA -0.128 4.212 4.340 -0.000 0.000 0.208 35 Q C 2.017 178.022 176.000 0.007 0.000 0.981 35 Q CA 1.287 57.118 55.803 0.046 0.000 0.876 35 Q CB -0.212 28.514 28.738 -0.020 0.000 0.921 35 Q HN 0.381 nan 8.270 nan 0.000 0.446 36 A N 0.381 123.132 122.820 -0.114 0.000 2.032 36 A HA -0.108 4.212 4.320 -0.000 0.000 0.221 36 A C 0.595 177.855 177.584 -0.540 0.000 1.165 36 A CA 1.110 52.888 52.037 -0.433 0.000 0.645 36 A CB -0.254 18.296 19.000 -0.750 0.000 0.807 36 A HN 0.228 nan 8.150 nan 0.000 0.453 37 F N -1.944 118.080 119.950 0.124 0.000 2.618 37 F HA 0.563 5.090 4.527 -0.000 0.000 0.332 37 F C 0.802 176.674 175.800 0.120 0.000 1.061 37 F CA -0.941 57.103 58.000 0.073 0.000 0.974 37 F CB 0.859 39.832 39.000 -0.045 0.000 1.310 37 F HN -0.117 nan 8.300 nan 0.000 0.491 38 S N 0.483 116.349 115.700 0.278 0.000 2.560 38 S HA 0.020 4.490 4.470 -0.000 0.000 0.284 38 S C 1.262 176.000 174.600 0.230 0.000 1.327 38 S CA -0.015 58.305 58.200 0.199 0.000 1.055 38 S CB 0.353 63.663 63.200 0.184 0.000 0.868 38 S HN 0.798 nan 8.310 nan 0.000 0.506 39 E N 2.839 123.101 120.200 0.104 0.000 2.171 39 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 39 E C 1.250 177.880 176.600 0.051 0.000 0.997 39 E CA 2.061 58.497 56.400 0.061 0.000 0.810 39 E CB -0.641 28.954 29.700 -0.175 0.000 0.738 39 E HN 0.952 nan 8.360 nan 0.000 0.467 40 H N 0.306 119.459 119.070 0.137 0.000 2.428 40 H HA 0.014 4.570 4.556 0.000 0.000 0.296 40 H C 1.967 177.327 175.328 0.053 0.000 1.062 40 H CA 1.642 57.741 56.048 0.085 0.000 1.350 40 H CB 0.138 29.930 29.762 0.050 0.000 1.403 40 H HN 0.146 nan 8.280 nan 0.000 0.533 41 T N -0.349 114.280 114.554 0.125 0.000 2.777 41 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 41 T C 1.437 176.046 174.700 -0.151 0.000 1.040 41 T CA 1.176 63.239 62.100 -0.062 0.000 1.141 41 T CB -0.330 68.447 68.868 -0.153 0.000 0.868 41 T HN 0.460 nan 8.240 nan 0.000 0.444 42 W N 1.750 123.051 121.300 0.002 0.000 2.358 42 W HA 0.010 4.670 4.660 0.000 0.000 0.303 42 W C 2.620 179.137 176.519 -0.004 0.000 1.208 42 W CA 0.656 57.994 57.345 -0.011 0.000 1.274 42 W CB -0.045 29.422 29.460 0.012 0.000 1.138 42 W HN 0.074 nan 8.180 nan 0.000 0.515 43 K N -0.270 120.277 120.400 0.246 0.000 2.097 43 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 43 K C 1.765 178.419 176.600 0.090 0.000 1.049 43 K CA 1.282 57.662 56.287 0.156 0.000 0.933 43 K CB -0.211 32.379 32.500 0.150 0.000 0.717 43 K HN 0.092 nan 8.250 nan 0.000 0.442 44 M N 0.616 120.248 119.600 0.054 0.000 2.248 44 M HA -0.091 4.389 4.480 -0.000 0.000 0.265 44 M C 2.104 178.368 176.300 -0.061 0.000 1.079 44 M CA 0.631 55.921 55.300 -0.016 0.000 1.150 44 M CB -1.195 31.387 32.600 -0.029 0.000 1.366 44 M HN 0.123 nan 8.290 nan 0.000 0.433 45 L N 1.292 122.467 121.223 -0.080 0.000 1.978 45 L HA -0.227 4.113 4.340 -0.000 0.000 0.218 45 L C 2.040 178.894 176.870 -0.028 0.000 1.075 45 L CA 2.062 56.839 54.840 -0.106 0.000 0.767 45 L CB -1.349 40.596 42.059 -0.190 0.000 0.890 45 L HN 0.186 nan 8.230 nan 0.000 0.434 46 L N -0.737 120.517 121.223 0.051 0.000 2.083 46 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 46 L C 2.839 179.703 176.870 -0.010 0.000 1.083 46 L CA 1.929 56.794 54.840 0.042 0.000 0.752 46 L CB -2.072 40.044 42.059 0.096 0.000 0.899 46 L HN 0.438 nan 8.230 nan 0.000 0.433 47 S N -0.915 114.777 115.700 -0.013 0.000 2.383 47 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 47 S C 2.075 176.639 174.600 -0.061 0.000 1.026 47 S CA 0.971 59.157 58.200 -0.023 0.000 0.981 47 S CB -0.001 63.192 63.200 -0.013 0.000 0.818 47 S HN 0.170 nan 8.310 nan 0.000 0.472 48 V N 1.024 120.855 119.914 -0.139 0.000 2.270 48 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 48 V C 2.630 178.710 176.094 -0.023 0.000 1.043 48 V CA 1.855 64.029 62.300 -0.209 0.000 1.014 48 V CB -1.043 30.607 31.823 -0.289 0.000 0.645 48 V HN 0.634 nan 8.190 nan 0.000 0.447 49 C N -0.381 118.885 119.300 -0.055 0.000 2.401 49 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 49 C C 2.912 177.776 174.990 -0.211 0.000 1.233 49 C CA 1.226 60.161 59.018 -0.137 0.000 1.753 49 C CB -1.243 26.362 27.740 -0.226 0.000 2.029 49 C HN 0.489 nan 8.230 nan 0.000 0.478 50 R N 0.328 120.749 120.500 -0.132 0.000 2.083 50 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 50 R C 2.582 178.867 176.300 -0.025 0.000 1.137 50 R CA 1.853 57.888 56.100 -0.108 0.000 0.951 50 R CB -0.576 29.700 30.300 -0.040 0.000 0.851 50 R HN 0.522 nan 8.270 nan 0.000 0.434 51 S N 0.063 115.821 115.700 0.096 0.000 2.353 51 S HA -0.209 4.261 4.470 -0.000 0.000 0.222 51 S C 1.563 176.332 174.600 0.283 0.000 1.035 51 S CA 1.352 59.714 58.200 0.270 0.000 1.025 51 S CB -0.396 63.089 63.200 0.476 0.000 0.902 51 S HN 0.606 nan 8.310 nan 0.000 0.440 52 W N 1.863 123.114 121.300 -0.081 0.000 2.358 52 W HA -0.161 4.499 4.660 -0.000 0.000 0.303 52 W C 2.253 178.687 176.519 -0.142 0.000 1.208 52 W CA 1.180 58.300 57.345 -0.374 0.000 1.274 52 W CB -0.611 28.646 29.460 -0.339 0.000 1.138 52 W HN 0.450 nan 8.180 nan 0.000 0.515 53 A N 1.047 123.681 122.820 -0.311 0.000 1.933 53 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 53 A C 2.110 179.523 177.584 -0.285 0.000 1.175 53 A CA 2.400 54.125 52.037 -0.521 0.000 0.628 53 A CB -1.221 17.308 19.000 -0.785 0.000 0.814 53 A HN 0.366 nan 8.150 nan 0.000 0.444 54 A N -1.591 121.142 122.820 -0.144 0.000 1.873 54 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 54 A C 1.995 179.538 177.584 -0.069 0.000 1.186 54 A CA 1.438 53.435 52.037 -0.068 0.000 0.616 54 A CB -0.910 18.105 19.000 0.026 0.000 0.823 54 A HN 0.833 nan 8.150 nan 0.000 0.442 55 W N 0.102 121.282 121.300 -0.200 0.000 2.363 55 W HA -0.205 4.455 4.660 -0.000 0.000 0.296 55 W C 2.205 178.519 176.519 -0.342 0.000 1.212 55 W CA 1.588 58.777 57.345 -0.259 0.000 1.260 55 W CB -0.492 28.868 29.460 -0.167 0.000 1.131 55 W HN 0.359 nan 8.180 nan 0.000 0.530 56 C N 0.344 119.439 119.300 -0.341 0.000 2.453 56 C HA -0.153 4.307 4.460 -0.000 0.000 0.277 56 C C 2.760 177.518 174.990 -0.387 0.000 1.262 56 C CA 1.634 60.365 59.018 -0.479 0.000 1.718 56 C CB -1.303 26.137 27.740 -0.499 0.000 2.031 56 C HN 0.436 nan 8.230 nan 0.000 0.480 57 K N 0.447 120.682 120.400 -0.276 0.000 2.026 57 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 57 K C 1.845 178.299 176.600 -0.243 0.000 1.048 57 K CA 1.419 57.585 56.287 -0.201 0.000 0.929 57 K CB -0.422 31.994 32.500 -0.141 0.000 0.713 57 K HN 0.312 nan 8.250 nan 0.000 0.439 58 L N 1.494 122.537 121.223 -0.300 0.000 2.447 58 L HA -0.105 4.235 4.340 -0.000 0.000 0.225 58 L C 0.747 177.399 176.870 -0.363 0.000 1.148 58 L CA 1.357 56.016 54.840 -0.302 0.000 0.808 58 L CB -0.080 41.774 42.059 -0.341 0.000 0.928 58 L HN 0.292 nan 8.230 nan 0.000 0.448 59 N N -0.870 117.545 118.700 -0.476 0.000 2.194 59 N HA 0.055 4.795 4.740 -0.000 0.000 0.231 59 N C -0.315 175.003 175.510 -0.321 0.000 1.247 59 N CA -0.021 52.747 53.050 -0.470 0.000 0.884 59 N CB 0.233 38.227 38.487 -0.821 0.000 1.146 59 N HN 0.226 nan 8.380 nan 0.000 0.516 60 N N 2.078 120.625 118.700 -0.254 0.000 2.688 60 N HA -0.171 4.569 4.740 -0.000 0.000 0.258 60 N C -1.049 174.371 175.510 -0.150 0.000 1.016 60 N CA 0.812 53.761 53.050 -0.169 0.000 0.747 60 N CB -0.247 38.169 38.487 -0.117 0.000 0.895 60 N HN 0.271 nan 8.380 nan 0.000 0.543 61 R N 0.854 121.248 120.500 -0.178 0.000 2.807 61 R HA 0.348 4.688 4.340 -0.000 0.000 0.276 61 R C -0.055 176.201 176.300 -0.074 0.000 0.979 61 R CA -0.822 55.208 56.100 -0.115 0.000 0.928 61 R CB 1.106 31.334 30.300 -0.121 0.000 1.191 61 R HN 0.136 nan 8.270 nan 0.000 0.471 62 K N 2.421 122.811 120.400 -0.017 0.000 2.312 62 K HA 0.079 4.399 4.320 -0.000 0.000 0.287 62 K C 1.104 177.744 176.600 0.067 0.000 1.062 62 K CA -0.398 55.892 56.287 0.005 0.000 0.934 62 K CB 0.491 32.981 32.500 -0.016 0.000 1.027 62 K HN 0.695 nan 8.250 nan 0.000 0.478 63 W N 5.762 127.049 121.300 -0.022 0.000 2.519 63 W HA 0.025 4.684 4.660 -0.000 0.000 0.266 63 W C -0.824 176.030 176.519 0.557 0.000 1.253 63 W CA -0.081 57.305 57.345 0.069 0.000 1.274 63 W CB -0.018 29.305 29.460 -0.227 0.000 1.114 63 W HN 0.409 nan 8.180 nan 0.000 0.596 64 F N 2.606 122.226 119.950 -0.549 0.000 2.605 64 F HA 0.518 5.045 4.527 -0.000 0.000 0.320 64 F C -2.620 172.995 175.800 -0.308 0.000 1.159 64 F CA -2.688 55.008 58.000 -0.506 0.000 0.999 64 F CB 0.923 39.217 39.000 -1.177 0.000 1.258 64 F HN -0.387 nan 8.300 nan 0.000 0.464 65 P HA 0.403 nan 4.420 nan 0.000 0.271 65 P C -1.138 176.162 177.300 -0.001 0.000 1.218 65 P CA -0.278 62.373 63.100 -0.749 0.000 0.780 65 P CB 0.925 32.294 31.700 -0.551 0.000 0.901 66 A N 2.168 125.239 122.820 0.418 0.000 2.354 66 A HA 0.249 4.569 4.320 -0.000 0.000 0.269 66 A C 0.180 177.868 177.584 0.173 0.000 1.109 66 A CA -0.242 52.048 52.037 0.422 0.000 0.800 66 A CB 0.043 19.253 19.000 0.351 0.000 1.045 66 A HN 0.422 nan 8.150 nan 0.000 0.489 67 E N 2.500 122.841 120.200 0.235 0.000 2.197 67 E HA 0.230 4.580 4.350 -0.000 0.000 0.281 67 E C -1.764 174.907 176.600 0.120 0.000 0.995 67 E CA -1.934 54.546 56.400 0.133 0.000 0.808 67 E CB 1.234 31.024 29.700 0.149 0.000 1.093 67 E HN 0.322 nan 8.360 nan 0.000 0.394 68 P HA -0.224 nan 4.420 nan 0.000 0.216 68 P C 0.981 178.321 177.300 0.068 0.000 1.167 68 P CA 1.407 64.517 63.100 0.017 0.000 0.914 68 P CB 0.394 32.094 31.700 0.001 0.000 0.793 69 E N -0.661 119.593 120.200 0.089 0.000 2.171 69 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 69 E C 1.590 178.304 176.600 0.190 0.000 0.997 69 E CA 1.254 57.723 56.400 0.115 0.000 0.810 69 E CB -0.800 28.963 29.700 0.105 0.000 0.738 69 E HN 0.347 nan 8.360 nan 0.000 0.467 70 D N -0.141 120.421 120.400 0.270 0.000 2.137 70 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 70 D C 2.121 178.710 176.300 0.482 0.000 0.970 70 D CA 0.427 54.709 54.000 0.469 0.000 0.837 70 D CB -0.048 41.089 40.800 0.563 0.000 0.981 70 D HN -0.023 nan 8.370 nan 0.000 0.475 71 V N 1.024 121.120 119.914 0.303 0.000 2.343 71 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 71 V C 2.538 178.663 176.094 0.053 0.000 1.051 71 V CA 1.722 64.036 62.300 0.023 0.000 1.036 71 V CB -0.450 31.272 31.823 -0.168 0.000 0.654 71 V HN 0.156 nan 8.190 nan 0.000 0.451 72 R N 0.366 120.899 120.500 0.055 0.000 2.083 72 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 72 R C 1.953 178.268 176.300 0.026 0.000 1.137 72 R CA 2.256 58.373 56.100 0.028 0.000 0.951 72 R CB -0.463 29.859 30.300 0.037 0.000 0.851 72 R HN 0.496 nan 8.270 nan 0.000 0.434 73 D N -0.518 119.928 120.400 0.077 0.000 2.264 73 D HA -0.175 4.465 4.640 -0.000 0.000 0.208 73 D C 1.483 177.697 176.300 -0.144 0.000 0.966 73 D CA 0.860 54.914 54.000 0.089 0.000 0.864 73 D CB -0.218 40.785 40.800 0.338 0.000 0.933 73 D HN 0.340 nan 8.370 nan 0.000 0.499 74 Y N 1.587 121.567 120.300 -0.532 0.000 2.184 74 Y HA -0.058 4.492 4.550 0.000 0.000 0.290 74 Y C 2.143 177.885 175.900 -0.264 0.000 1.129 74 Y CA 0.991 58.629 58.100 -0.768 0.000 1.144 74 Y CB -0.473 37.731 38.460 -0.426 0.000 0.995 74 Y HN -0.141 nan 8.280 nan 0.000 0.513 75 L N -0.422 120.627 121.223 -0.290 0.000 2.012 75 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 75 L C 2.465 179.194 176.870 -0.236 0.000 1.073 75 L CA 1.453 56.106 54.840 -0.312 0.000 0.748 75 L CB -0.885 41.075 42.059 -0.165 0.000 0.891 75 L HN 0.250 nan 8.230 nan 0.000 0.431 76 L N -1.260 119.889 121.223 -0.124 0.000 2.191 76 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 76 L C 2.613 179.455 176.870 -0.047 0.000 1.103 76 L CA 1.224 56.026 54.840 -0.062 0.000 0.769 76 L CB -0.567 41.497 42.059 0.008 0.000 0.908 76 L HN 0.271 nan 8.230 nan 0.000 0.438 77 Y N 0.133 120.326 120.300 -0.178 0.000 2.286 77 Y HA -0.123 4.427 4.550 -0.000 0.000 0.293 77 Y C 2.193 177.984 175.900 -0.182 0.000 1.124 77 Y CA 1.158 59.193 58.100 -0.109 0.000 1.178 77 Y CB -0.040 38.389 38.460 -0.052 0.000 1.010 77 Y HN -0.027 nan 8.280 nan 0.000 0.536 78 L N 0.363 121.295 121.223 -0.484 0.000 2.027 78 L HA -0.234 4.106 4.340 -0.000 0.000 0.206 78 L C 2.733 179.363 176.870 -0.400 0.000 1.074 78 L CA 1.827 56.333 54.840 -0.556 0.000 0.745 78 L CB -0.774 40.926 42.059 -0.598 0.000 0.898 78 L HN 0.314 nan 8.230 nan 0.000 0.433 79 Q N 0.256 119.879 119.800 -0.295 0.000 2.077 79 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 79 Q C 2.164 178.054 176.000 -0.182 0.000 0.989 79 Q CA 2.149 57.832 55.803 -0.200 0.000 0.853 79 Q CB -0.093 28.559 28.738 -0.142 0.000 0.907 79 Q HN 0.545 nan 8.270 nan 0.000 0.418 80 A N 0.450 123.155 122.820 -0.191 0.000 2.119 80 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 80 A C 1.789 179.255 177.584 -0.197 0.000 1.153 80 A CA 0.676 52.623 52.037 -0.152 0.000 0.692 80 A CB -0.235 18.708 19.000 -0.094 0.000 0.799 80 A HN 0.285 nan 8.150 nan 0.000 0.458 81 R N -1.138 119.176 120.500 -0.310 0.000 2.313 81 R HA 0.126 4.466 4.340 -0.000 0.000 0.199 81 R C 1.082 177.274 176.300 -0.181 0.000 0.958 81 R CA 0.540 56.471 56.100 -0.282 0.000 1.047 81 R CB -0.129 29.930 30.300 -0.402 0.000 0.955 81 R HN 0.661 nan 8.270 nan 0.000 0.481 82 G N 1.450 110.153 108.800 -0.162 0.000 2.182 82 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 82 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 82 G C 0.039 174.868 174.900 -0.118 0.000 1.042 82 G CA -0.193 44.836 45.100 -0.117 0.000 0.775 82 G HN 0.138 nan 8.290 nan 0.000 0.501 83 L N -0.120 121.011 121.223 -0.154 0.000 2.439 83 L HA 0.703 5.043 4.340 -0.000 0.000 0.259 83 L C 1.288 178.087 176.870 -0.118 0.000 1.129 83 L CA -0.453 54.301 54.840 -0.143 0.000 0.803 83 L CB 0.950 42.889 42.059 -0.200 0.000 1.161 83 L HN 0.343 nan 8.230 nan 0.000 0.462 84 A N 1.099 123.865 122.820 -0.091 0.000 2.386 84 A HA 0.264 4.584 4.320 -0.000 0.000 0.248 84 A C 1.122 178.663 177.584 -0.073 0.000 1.082 84 A CA -0.472 51.526 52.037 -0.066 0.000 0.789 84 A CB 0.715 19.691 19.000 -0.040 0.000 1.025 84 A HN 0.576 nan 8.150 nan 0.000 0.490 85 V N 2.163 122.043 119.914 -0.057 0.000 2.332 85 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 85 V C 2.481 178.548 176.094 -0.045 0.000 1.055 85 V CA 2.271 64.537 62.300 -0.056 0.000 1.038 85 V CB -0.651 31.147 31.823 -0.042 0.000 0.651 85 V HN 0.884 nan 8.190 nan 0.000 0.450 86 K N -0.038 120.346 120.400 -0.027 0.000 2.097 86 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 86 K C 2.380 178.980 176.600 0.001 0.000 1.049 86 K CA 1.947 58.228 56.287 -0.009 0.000 0.933 86 K CB -0.764 31.738 32.500 0.003 0.000 0.717 86 K HN 0.658 nan 8.250 nan 0.000 0.442 87 T N 0.416 114.964 114.554 -0.011 0.000 2.777 87 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 87 T C 2.066 176.769 174.700 0.005 0.000 1.040 87 T CA 0.777 62.889 62.100 0.020 0.000 1.141 87 T CB -0.134 68.725 68.868 -0.015 0.000 0.868 87 T HN 0.111 nan 8.240 nan 0.000 0.444 88 I N 1.071 121.577 120.570 -0.106 0.000 2.286 88 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 88 I C 2.882 178.970 176.117 -0.047 0.000 1.115 88 I CA 1.431 62.635 61.300 -0.160 0.000 1.392 88 I CB -0.393 37.497 38.000 -0.183 0.000 1.065 88 I HN 0.391 nan 8.210 nan 0.000 0.418 89 Q N 0.025 119.811 119.800 -0.022 0.000 2.297 89 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 89 Q C 2.044 178.060 176.000 0.026 0.000 0.962 89 Q CA 0.937 56.737 55.803 -0.006 0.000 0.879 89 Q CB -0.117 28.613 28.738 -0.013 0.000 0.947 89 Q HN 0.461 nan 8.270 nan 0.000 0.462 90 Q N 0.304 120.146 119.800 0.071 0.000 2.096 90 Q HA -0.134 4.206 4.340 -0.000 0.000 0.197 90 Q C 1.674 177.722 176.000 0.080 0.000 0.964 90 Q CA 1.392 57.239 55.803 0.073 0.000 0.838 90 Q CB 0.046 28.839 28.738 0.091 0.000 0.906 90 Q HN 0.507 nan 8.270 nan 0.000 0.444 91 H N -0.194 118.870 119.070 -0.011 0.000 2.321 91 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 91 H C 2.071 177.398 175.328 -0.001 0.000 1.087 91 H CA 1.445 57.514 56.048 0.035 0.000 1.319 91 H CB 0.010 29.816 29.762 0.072 0.000 1.379 91 H HN 0.291 nan 8.280 nan 0.000 0.501 92 L N 0.491 121.767 121.223 0.088 0.000 2.046 92 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 92 L C 2.640 179.492 176.870 -0.032 0.000 1.077 92 L CA 1.370 56.204 54.840 -0.010 0.000 0.747 92 L CB -0.585 41.456 42.059 -0.029 0.000 0.896 92 L HN 0.275 nan 8.230 nan 0.000 0.432 93 G N -1.294 107.495 108.800 -0.018 0.000 2.408 93 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 93 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 93 G C 1.394 176.264 174.900 -0.051 0.000 1.150 93 G CA 0.113 45.193 45.100 -0.033 0.000 0.776 93 G HN 0.313 nan 8.290 nan 0.000 0.542 94 Q N 0.181 119.946 119.800 -0.060 0.000 2.050 94 Q HA 0.056 4.396 4.340 -0.000 0.000 0.202 94 Q C 2.804 178.776 176.000 -0.048 0.000 0.980 94 Q CA 0.725 56.476 55.803 -0.087 0.000 0.840 94 Q CB -0.583 28.089 28.738 -0.110 0.000 0.898 94 Q HN 0.489 nan 8.270 nan 0.000 0.424 95 L N 0.972 122.172 121.223 -0.037 0.000 2.042 95 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 95 L C 2.012 178.941 176.870 0.099 0.000 1.076 95 L CA 1.029 55.875 54.840 0.009 0.000 0.749 95 L CB -0.519 41.422 42.059 -0.196 0.000 0.893 95 L HN 0.226 nan 8.230 nan 0.000 0.432 96 N N -0.317 118.380 118.700 -0.005 0.000 2.120 96 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 96 N C 1.793 177.336 175.510 0.055 0.000 1.024 96 N CA 1.317 54.371 53.050 0.006 0.000 0.852 96 N CB -0.213 38.257 38.487 -0.028 0.000 1.003 96 N HN 0.312 nan 8.380 nan 0.000 0.424 97 M N -0.043 119.558 119.600 0.002 0.000 2.132 97 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 97 M C 1.869 178.150 176.300 -0.032 0.000 1.065 97 M CA 1.065 56.336 55.300 -0.049 0.000 1.122 97 M CB -0.111 32.397 32.600 -0.154 0.000 1.365 97 M HN 0.088 nan 8.290 nan 0.000 0.411 98 L N 0.366 121.588 121.223 -0.003 0.000 2.013 98 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 98 L C 1.975 178.855 176.870 0.016 0.000 1.073 98 L CA 2.204 57.020 54.840 -0.041 0.000 0.753 98 L CB -0.979 41.064 42.059 -0.027 0.000 0.890 98 L HN 0.352 nan 8.230 nan 0.000 0.432 99 H N -1.148 118.003 119.070 0.134 0.000 2.284 99 H HA -0.052 4.504 4.556 0.000 0.000 0.304 99 H C 2.407 177.794 175.328 0.099 0.000 1.069 99 H CA 1.883 58.043 56.048 0.187 0.000 1.327 99 H CB -0.251 29.588 29.762 0.128 0.000 1.387 99 H HN 0.211 nan 8.280 nan 0.000 0.498 100 R N 0.893 121.495 120.500 0.170 0.000 2.094 100 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 100 R C 1.891 178.236 176.300 0.075 0.000 1.137 100 R CA 1.532 57.689 56.100 0.095 0.000 0.943 100 R CB 0.051 30.386 30.300 0.058 0.000 0.850 100 R HN 0.246 nan 8.270 nan 0.000 0.433 101 R N -0.342 120.190 120.500 0.053 0.000 2.328 101 R HA 0.000 4.340 4.340 -0.000 0.000 0.207 101 R C 1.854 178.192 176.300 0.064 0.000 1.056 101 R CA 0.590 56.718 56.100 0.048 0.000 1.016 101 R CB 0.004 30.302 30.300 -0.003 0.000 0.872 101 R HN 0.164 nan 8.270 nan 0.000 0.471 102 S N -0.744 115.004 115.700 0.081 0.000 2.528 102 S HA 0.110 4.580 4.470 -0.000 0.000 0.219 102 S C 1.176 175.835 174.600 0.098 0.000 0.985 102 S CA 0.730 58.994 58.200 0.107 0.000 0.914 102 S CB 0.496 63.815 63.200 0.199 0.000 0.776 102 S HN 0.645 nan 8.310 nan 0.000 0.526 103 G N 0.893 109.744 108.800 0.085 0.000 2.132 103 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.234 103 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.234 103 G C -0.121 174.816 174.900 0.061 0.000 0.989 103 G CA 0.161 45.300 45.100 0.066 0.000 0.676 103 G HN 0.436 nan 8.290 nan 0.000 0.522 104 L N 0.352 121.626 121.223 0.085 0.000 2.322 104 L HA 0.613 4.953 4.340 -0.000 0.000 0.269 104 L C -1.812 175.119 176.870 0.101 0.000 1.012 104 L CA -2.703 52.184 54.840 0.078 0.000 0.815 104 L CB 1.406 43.506 42.059 0.068 0.000 1.295 104 L HN -0.180 nan 8.230 nan 0.000 0.438 105 P HA 0.123 nan 4.420 nan 0.000 0.269 105 P C -0.995 176.328 177.300 0.039 0.000 1.217 105 P CA -0.141 62.981 63.100 0.038 0.000 0.783 105 P CB 0.438 32.141 31.700 0.006 0.000 0.898 106 R N 2.911 123.411 120.500 -0.000 0.000 2.349 106 R HA 0.231 4.571 4.340 -0.000 0.000 0.299 106 R C -1.527 174.700 176.300 -0.121 0.000 1.027 106 R CA -1.612 54.460 56.100 -0.047 0.000 0.958 106 R CB 0.168 30.456 30.300 -0.020 0.000 1.047 106 R HN 0.342 nan 8.270 nan 0.000 0.468 107 P HA -0.197 nan 4.420 nan 0.000 0.216 107 P C 0.843 178.075 177.300 -0.112 0.000 1.157 107 P CA 1.525 64.503 63.100 -0.203 0.000 0.880 107 P CB 0.211 31.749 31.700 -0.269 0.000 0.791 108 S N -0.869 114.775 115.700 -0.094 0.000 2.488 108 S HA -0.152 4.318 4.470 -0.000 0.000 0.246 108 S C 1.141 175.715 174.600 -0.044 0.000 0.992 108 S CA 1.018 59.182 58.200 -0.060 0.000 0.963 108 S CB -1.034 62.137 63.200 -0.048 0.000 0.754 108 S HN 0.235 nan 8.310 nan 0.000 0.519 109 D N 1.414 121.787 120.400 -0.045 0.000 2.363 109 D HA 0.040 4.680 4.640 -0.000 0.000 0.226 109 D C 0.555 176.839 176.300 -0.027 0.000 1.020 109 D CA 0.219 54.201 54.000 -0.029 0.000 0.892 109 D CB 0.091 40.876 40.800 -0.024 0.000 0.900 109 D HN 0.454 nan 8.370 nan 0.000 0.531 110 S N -0.349 115.332 115.700 -0.032 0.000 2.473 110 S HA 0.286 4.756 4.470 -0.000 0.000 0.307 110 S C 1.028 175.617 174.600 -0.019 0.000 1.094 110 S CA -0.825 57.361 58.200 -0.023 0.000 1.070 110 S CB 2.140 65.326 63.200 -0.023 0.000 1.019 110 S HN -0.234 nan 8.310 nan 0.000 0.480 111 N N 2.683 121.376 118.700 -0.012 0.000 2.069 111 N HA -0.203 4.537 4.740 -0.000 0.000 0.196 111 N C 2.057 177.561 175.510 -0.008 0.000 1.024 111 N CA 2.079 55.124 53.050 -0.009 0.000 0.869 111 N CB -1.106 37.379 38.487 -0.005 0.000 1.035 111 N HN 0.909 nan 8.380 nan 0.000 0.434 112 A N 0.414 123.232 122.820 -0.004 0.000 1.917 112 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 112 A C 2.510 180.089 177.584 -0.008 0.000 1.182 112 A CA 1.959 53.996 52.037 0.001 0.000 0.633 112 A CB -0.723 18.285 19.000 0.013 0.000 0.819 112 A HN 0.164 nan 8.150 nan 0.000 0.448 113 V N -0.894 119.008 119.914 -0.019 0.000 2.446 113 V HA -0.128 3.992 4.120 -0.000 0.000 0.244 113 V C 2.678 178.752 176.094 -0.033 0.000 1.039 113 V CA 1.834 64.114 62.300 -0.033 0.000 1.045 113 V CB -0.769 31.022 31.823 -0.054 0.000 0.681 113 V HN 0.528 nan 8.190 nan 0.000 0.459 114 S N 0.846 116.529 115.700 -0.029 0.000 2.359 114 S HA -0.191 4.279 4.470 -0.000 0.000 0.222 114 S C 1.927 176.513 174.600 -0.023 0.000 1.038 114 S CA 1.920 60.105 58.200 -0.026 0.000 1.051 114 S CB -0.462 62.726 63.200 -0.021 0.000 0.944 114 S HN 0.470 nan 8.310 nan 0.000 0.433 115 L N 0.662 121.875 121.223 -0.018 0.000 2.141 115 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 115 L C 2.400 179.260 176.870 -0.018 0.000 1.094 115 L CA 0.563 55.394 54.840 -0.015 0.000 0.763 115 L CB -0.513 41.540 42.059 -0.010 0.000 0.908 115 L HN 0.187 nan 8.230 nan 0.000 0.437 116 V N -0.436 119.466 119.914 -0.020 0.000 2.548 116 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 116 V C 2.450 178.523 176.094 -0.034 0.000 1.055 116 V CA 1.394 63.680 62.300 -0.023 0.000 1.065 116 V CB 0.161 31.971 31.823 -0.022 0.000 0.681 116 V HN 0.347 nan 8.190 nan 0.000 0.462 117 M N 0.133 119.711 119.600 -0.037 0.000 2.059 117 M HA -0.126 4.354 4.480 -0.000 0.000 0.259 117 M C 2.182 178.460 176.300 -0.036 0.000 1.072 117 M CA 1.885 57.159 55.300 -0.043 0.000 1.117 117 M CB -0.913 31.662 32.600 -0.041 0.000 1.320 117 M HN 0.179 nan 8.290 nan 0.000 0.408 118 R N -0.824 119.659 120.500 -0.029 0.000 2.112 118 R HA -0.237 4.103 4.340 -0.000 0.000 0.242 118 R C 2.421 178.706 176.300 -0.025 0.000 1.137 118 R CA 2.214 58.299 56.100 -0.025 0.000 0.944 118 R CB -0.729 29.559 30.300 -0.020 0.000 0.857 118 R HN 0.471 nan 8.270 nan 0.000 0.435 119 R N 1.043 121.529 120.500 -0.024 0.000 2.091 119 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 119 R C 2.220 178.502 176.300 -0.029 0.000 1.136 119 R CA 1.610 57.697 56.100 -0.023 0.000 0.959 119 R CB -0.296 29.993 30.300 -0.019 0.000 0.856 119 R HN 0.221 nan 8.270 nan 0.000 0.437 120 I N 0.378 120.925 120.570 -0.038 0.000 2.252 120 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 120 I C 2.917 179.007 176.117 -0.045 0.000 1.102 120 I CA 1.150 62.421 61.300 -0.048 0.000 1.385 120 I CB -0.422 37.538 38.000 -0.066 0.000 1.064 120 I HN 0.279 nan 8.210 nan 0.000 0.414 121 R N 1.509 121.985 120.500 -0.041 0.000 2.082 121 R HA -0.235 4.105 4.340 -0.000 0.000 0.234 121 R C 2.342 178.624 176.300 -0.030 0.000 1.136 121 R CA 1.912 57.991 56.100 -0.036 0.000 0.935 121 R CB -0.197 30.084 30.300 -0.031 0.000 0.842 121 R HN 0.198 nan 8.270 nan 0.000 0.430 122 K N 0.350 120.734 120.400 -0.026 0.000 2.044 122 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 122 K C 1.984 178.571 176.600 -0.022 0.000 1.049 122 K CA 2.240 58.514 56.287 -0.022 0.000 0.927 122 K CB -0.013 32.475 32.500 -0.019 0.000 0.713 122 K HN 0.336 nan 8.250 nan 0.000 0.443 123 E N -0.256 119.930 120.200 -0.025 0.000 2.208 123 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 123 E C 1.679 178.263 176.600 -0.027 0.000 0.988 123 E CA 0.708 57.094 56.400 -0.024 0.000 0.828 123 E CB 0.043 29.727 29.700 -0.025 0.000 0.763 123 E HN 0.271 nan 8.360 nan 0.000 0.478 124 N N 0.199 118.880 118.700 -0.032 0.000 2.173 124 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 124 N C 2.071 177.565 175.510 -0.027 0.000 1.025 124 N CA 1.366 54.395 53.050 -0.034 0.000 0.852 124 N CB -0.207 38.254 38.487 -0.043 0.000 0.998 124 N HN 0.125 nan 8.380 nan 0.000 0.427 125 V N -0.508 119.392 119.914 -0.024 0.000 2.295 125 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 125 V C 0.918 177.002 176.094 -0.017 0.000 1.049 125 V CA 1.806 64.095 62.300 -0.019 0.000 1.024 125 V CB -0.875 30.937 31.823 -0.018 0.000 0.648 125 V HN 0.023 nan 8.190 nan 0.000 0.447 126 D N 1.388 121.777 120.400 -0.017 0.000 2.400 126 D HA 0.173 4.813 4.640 -0.000 0.000 0.242 126 D C 1.348 177.639 176.300 -0.015 0.000 1.077 126 D CA 1.284 55.275 54.000 -0.015 0.000 0.943 126 D CB 0.068 40.860 40.800 -0.014 0.000 0.882 126 D HN 0.694 nan 8.370 nan 0.000 0.529 127 A N -1.212 121.598 122.820 -0.017 0.000 2.585 127 A HA 0.622 4.941 4.320 -0.000 0.000 0.266 127 A C 1.528 179.103 177.584 -0.015 0.000 1.178 127 A CA 0.545 52.572 52.037 -0.016 0.000 0.966 127 A CB 0.750 19.738 19.000 -0.020 0.000 1.170 127 A HN 0.235 nan 8.150 nan 0.000 0.558 128 G N 0.105 108.897 108.800 -0.014 0.000 2.475 128 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.198 128 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.198 128 G C 0.165 175.058 174.900 -0.011 0.000 2.226 128 G CA 0.310 45.403 45.100 -0.012 0.000 1.626 128 G HN 1.039 nan 8.290 nan 0.000 0.534 129 E N 0.852 121.044 120.200 -0.013 0.000 2.768 129 E HA -0.001 4.349 4.350 -0.000 0.000 0.345 129 E C -0.140 176.456 176.600 -0.007 0.000 0.688 129 E CA 0.918 57.310 56.400 -0.012 0.000 1.238 129 E CB 0.122 29.810 29.700 -0.020 0.000 0.667 129 E HN 0.505 nan 8.360 nan 0.000 0.455 130 R N 2.761 123.262 120.500 0.001 0.000 2.533 130 R HA 0.530 4.870 4.340 -0.000 0.000 0.288 130 R C -1.089 175.224 176.300 0.021 0.000 1.039 130 R CA -0.023 56.081 56.100 0.007 0.000 0.909 130 R CB 1.768 32.072 30.300 0.007 0.000 1.195 130 R HN 0.584 nan 8.270 nan 0.000 0.438 131 A N 3.705 126.540 122.820 0.024 0.000 2.511 131 A HA 0.273 4.593 4.320 -0.000 0.000 0.242 131 A C -0.323 177.302 177.584 0.068 0.000 1.069 131 A CA 0.155 52.219 52.037 0.045 0.000 0.763 131 A CB 0.090 19.114 19.000 0.040 0.000 1.001 131 A HN 0.642 nan 8.150 nan 0.000 0.498 132 K N 1.038 121.508 120.400 0.116 0.000 2.090 132 K HA 0.463 4.783 4.320 -0.000 0.000 0.249 132 K C 0.040 176.689 176.600 0.082 0.000 0.995 132 K CA -0.469 55.896 56.287 0.130 0.000 0.914 132 K CB 0.801 33.455 32.500 0.256 0.000 1.057 132 K HN 0.861 nan 8.250 nan 0.000 0.462 133 Q N -0.075 119.654 119.800 -0.118 0.000 2.387 133 Q HA 0.652 4.992 4.340 -0.000 0.000 0.273 133 Q C -1.158 174.324 176.000 -0.862 0.000 1.089 133 Q CA -1.222 54.422 55.803 -0.266 0.000 0.824 133 Q CB 1.823 30.568 28.738 0.012 0.000 1.367 133 Q HN 0.601 nan 8.270 nan 0.000 0.443 134 A N 2.072 124.329 122.820 -0.939 0.000 2.445 134 A HA 0.266 4.586 4.320 -0.000 0.000 0.242 134 A C -0.174 177.146 177.584 -0.441 0.000 1.075 134 A CA -0.574 50.857 52.037 -1.010 0.000 0.777 134 A CB 0.152 18.925 19.000 -0.378 0.000 1.013 134 A HN 0.720 nan 8.150 nan 0.000 0.493 135 L N 1.912 123.001 121.223 -0.224 0.000 2.601 135 L HA 0.277 4.617 4.340 -0.000 0.000 0.277 135 L C 0.932 177.892 176.870 0.150 0.000 1.219 135 L CA 0.887 55.729 54.840 0.003 0.000 0.915 135 L CB -0.476 41.615 42.059 0.054 0.000 1.160 135 L HN 0.850 nan 8.230 nan 0.000 0.494 136 A N 5.378 128.274 122.820 0.128 0.000 2.386 136 A HA 0.320 4.640 4.320 -0.000 0.000 0.248 136 A C -0.604 177.160 177.584 0.300 0.000 1.082 136 A CA -0.177 51.937 52.037 0.129 0.000 0.789 136 A CB -0.111 18.921 19.000 0.053 0.000 1.025 136 A HN 0.682 nan 8.150 nan 0.000 0.490 137 F N 2.027 121.940 119.950 -0.062 0.000 2.513 137 F HA 0.388 4.915 4.527 0.000 0.000 0.358 137 F C 0.162 175.902 175.800 -0.100 0.000 1.118 137 F CA -0.480 57.343 58.000 -0.296 0.000 1.037 137 F CB 0.923 39.600 39.000 -0.539 0.000 1.276 137 F HN 0.768 nan 8.300 nan 0.000 0.446 138 E N 3.397 123.396 120.200 -0.334 0.000 2.405 138 E HA 0.339 4.689 4.350 -0.000 0.000 0.249 138 E C 0.543 176.772 176.600 -0.620 0.000 1.028 138 E CA -0.954 55.310 56.400 -0.227 0.000 0.897 138 E CB 0.899 30.585 29.700 -0.023 0.000 1.262 138 E HN 0.484 nan 8.360 nan 0.000 0.442 139 R N 0.407 120.634 120.500 -0.455 0.000 2.117 139 R HA -0.154 4.186 4.340 -0.000 0.000 0.243 139 R C 1.877 177.992 176.300 -0.309 0.000 1.143 139 R CA 2.646 58.476 56.100 -0.450 0.000 0.968 139 R CB -1.108 29.142 30.300 -0.084 0.000 0.863 139 R HN 0.616 nan 8.270 nan 0.000 0.444 140 T N 0.976 115.397 114.554 -0.221 0.000 2.674 140 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 140 T C 1.087 175.665 174.700 -0.204 0.000 1.039 140 T CA 1.688 63.694 62.100 -0.157 0.000 1.150 140 T CB -0.378 68.449 68.868 -0.068 0.000 0.864 140 T HN 0.398 nan 8.240 nan 0.000 0.427 141 D N 0.515 120.732 120.400 -0.305 0.000 2.144 141 D HA -0.075 4.565 4.640 -0.000 0.000 0.199 141 D C 1.841 177.848 176.300 -0.489 0.000 0.984 141 D CA 0.794 54.589 54.000 -0.343 0.000 0.834 141 D CB -0.347 40.109 40.800 -0.574 0.000 0.955 141 D HN 0.303 nan 8.370 nan 0.000 0.465 142 F N 2.526 121.918 119.950 -0.930 0.000 2.102 142 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 142 F C 1.694 177.332 175.800 -0.269 0.000 1.105 142 F CA 1.245 58.892 58.000 -0.588 0.000 1.239 142 F CB -0.339 38.246 39.000 -0.693 0.000 0.991 142 F HN -0.237 nan 8.300 nan 0.000 0.474 143 D N 0.000 120.143 120.400 -0.428 0.000 2.117 143 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 143 D C 2.288 178.425 176.300 -0.272 0.000 0.987 143 D CA 1.512 55.270 54.000 -0.404 0.000 0.829 143 D CB -0.436 40.219 40.800 -0.241 0.000 0.961 143 D HN 0.479 nan 8.370 nan 0.000 0.460 144 Q N 0.099 119.792 119.800 -0.178 0.000 2.016 144 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 144 Q C 2.436 178.390 176.000 -0.077 0.000 0.978 144 Q CA 0.843 56.585 55.803 -0.102 0.000 0.833 144 Q CB -0.136 28.572 28.738 -0.051 0.000 0.895 144 Q HN 0.129 nan 8.270 nan 0.000 0.427 145 V N 1.341 121.235 119.914 -0.034 0.000 2.287 145 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 145 V C 2.420 178.499 176.094 -0.024 0.000 1.053 145 V CA 2.316 64.642 62.300 0.044 0.000 1.027 145 V CB -0.607 31.333 31.823 0.195 0.000 0.646 145 V HN 0.342 nan 8.190 nan 0.000 0.447 146 R N 0.727 121.134 120.500 -0.155 0.000 2.092 146 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 146 R C 2.545 178.758 176.300 -0.145 0.000 1.119 146 R CA 1.787 57.762 56.100 -0.208 0.000 0.970 146 R CB -0.477 29.501 30.300 -0.537 0.000 0.864 146 R HN 0.624 nan 8.270 nan 0.000 0.440 147 S N 0.018 115.626 115.700 -0.152 0.000 2.400 147 S HA -0.128 4.342 4.470 -0.000 0.000 0.232 147 S C 1.829 176.392 174.600 -0.061 0.000 1.025 147 S CA 1.248 59.386 58.200 -0.103 0.000 0.993 147 S CB -0.201 62.939 63.200 -0.100 0.000 0.808 147 S HN 0.420 nan 8.310 nan 0.000 0.478 148 L N -0.542 120.653 121.223 -0.047 0.000 2.253 148 L HA 0.325 4.665 4.340 -0.000 0.000 0.205 148 L C 2.719 179.586 176.870 -0.005 0.000 1.078 148 L CA 0.603 55.429 54.840 -0.023 0.000 0.805 148 L CB -0.240 41.810 42.059 -0.015 0.000 0.963 148 L HN 0.285 nan 8.230 nan 0.000 0.459 149 M N -0.918 118.683 119.600 0.003 0.000 2.334 149 M HA -0.099 4.381 4.480 -0.000 0.000 0.266 149 M C 1.965 178.279 176.300 0.024 0.000 1.082 149 M CA 0.978 56.293 55.300 0.025 0.000 1.141 149 M CB -0.147 32.482 32.600 0.048 0.000 1.380 149 M HN 0.117 nan 8.290 nan 0.000 0.440 150 E N 1.195 121.398 120.200 0.005 0.000 2.136 150 E HA -0.255 4.095 4.350 -0.000 0.000 0.208 150 E C 0.937 177.547 176.600 0.017 0.000 1.035 150 E CA 1.467 57.871 56.400 0.006 0.000 0.838 150 E CB -0.039 29.648 29.700 -0.022 0.000 0.748 150 E HN 0.515 nan 8.360 nan 0.000 0.459 151 N N 0.229 118.935 118.700 0.010 0.000 2.449 151 N HA -0.036 4.704 4.740 -0.000 0.000 0.191 151 N C -0.041 175.482 175.510 0.022 0.000 1.161 151 N CA 0.161 53.219 53.050 0.013 0.000 0.863 151 N CB 0.545 39.035 38.487 0.004 0.000 0.980 151 N HN -0.072 nan 8.380 nan 0.000 0.458 152 S N 0.264 115.983 115.700 0.032 0.000 2.585 152 S HA 0.213 4.683 4.470 -0.000 0.000 0.277 152 S C 0.250 174.879 174.600 0.048 0.000 1.241 152 S CA -0.517 57.707 58.200 0.039 0.000 1.041 152 S CB 1.299 64.526 63.200 0.045 0.000 0.987 152 S HN -0.017 nan 8.310 nan 0.000 0.512 153 D N 1.906 122.333 120.400 0.045 0.000 2.433 153 D HA 0.187 4.827 4.640 -0.000 0.000 0.211 153 D C 0.227 176.562 176.300 0.059 0.000 1.114 153 D CA 0.023 54.052 54.000 0.048 0.000 0.837 153 D CB 0.275 41.096 40.800 0.035 0.000 0.984 153 D HN 0.443 nan 8.370 nan 0.000 0.505 154 R N 0.335 120.873 120.500 0.063 0.000 2.590 154 R HA 0.049 4.389 4.340 -0.000 0.000 0.274 154 R C 1.275 177.639 176.300 0.106 0.000 1.061 154 R CA -0.209 55.935 56.100 0.072 0.000 1.081 154 R CB 1.088 31.427 30.300 0.065 0.000 0.984 154 R HN 0.070 nan 8.270 nan 0.000 0.448 155 C N 2.419 121.791 119.300 0.119 0.000 2.432 155 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 155 C C 2.582 177.707 174.990 0.225 0.000 1.249 155 C CA 0.983 60.114 59.018 0.188 0.000 1.725 155 C CB -0.625 27.219 27.740 0.173 0.000 2.028 155 C HN 0.834 nan 8.230 nan 0.000 0.477 156 Q N 0.139 120.029 119.800 0.150 0.000 2.062 156 Q HA -0.244 4.096 4.340 -0.000 0.000 0.209 156 Q C 1.770 177.822 176.000 0.086 0.000 0.996 156 Q CA 2.458 58.324 55.803 0.105 0.000 0.859 156 Q CB -0.201 28.578 28.738 0.068 0.000 0.920 156 Q HN 0.672 nan 8.270 nan 0.000 0.415 157 D N 0.141 120.595 120.400 0.090 0.000 2.104 157 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 157 D C 1.922 178.287 176.300 0.108 0.000 0.994 157 D CA 1.153 55.203 54.000 0.083 0.000 0.830 157 D CB -0.362 40.482 40.800 0.075 0.000 0.959 157 D HN 0.362 nan 8.370 nan 0.000 0.452 158 I N 0.595 121.257 120.570 0.153 0.000 2.208 158 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 158 I C 2.678 178.931 176.117 0.227 0.000 1.097 158 I CA 0.879 62.303 61.300 0.206 0.000 1.363 158 I CB -0.261 37.894 38.000 0.257 0.000 1.051 158 I HN -0.033 nan 8.210 nan 0.000 0.413 159 R N 1.352 121.961 120.500 0.182 0.000 2.070 159 R HA -0.177 4.163 4.340 -0.000 0.000 0.232 159 R C 2.067 178.327 176.300 -0.067 0.000 1.138 159 R CA 2.016 57.999 56.100 -0.195 0.000 0.936 159 R CB -0.208 29.796 30.300 -0.494 0.000 0.839 159 R HN 0.323 nan 8.270 nan 0.000 0.429 160 N N 0.842 119.522 118.700 -0.033 0.000 2.272 160 N HA -0.176 4.564 4.740 -0.000 0.000 0.185 160 N C 1.449 176.987 175.510 0.047 0.000 1.014 160 N CA 0.811 53.852 53.050 -0.015 0.000 0.870 160 N CB -0.200 38.279 38.487 -0.014 0.000 0.975 160 N HN 0.204 nan 8.380 nan 0.000 0.433 161 L N 0.100 121.376 121.223 0.089 0.000 2.249 161 L HA 0.271 4.611 4.340 -0.000 0.000 0.207 161 L C 1.921 178.888 176.870 0.161 0.000 1.090 161 L CA 0.808 55.729 54.840 0.134 0.000 0.802 161 L CB -0.710 41.431 42.059 0.137 0.000 0.947 161 L HN 0.073 nan 8.230 nan 0.000 0.453 162 A N -0.656 122.266 122.820 0.170 0.000 1.898 162 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 162 A C 2.200 179.913 177.584 0.215 0.000 1.181 162 A CA 1.638 53.805 52.037 0.216 0.000 0.620 162 A CB -1.068 18.074 19.000 0.237 0.000 0.819 162 A HN 0.501 nan 8.150 nan 0.000 0.442 163 F N 0.966 120.911 119.950 -0.008 0.000 2.026 163 F HA -0.193 4.334 4.527 0.000 0.000 0.296 163 F C 1.899 177.491 175.800 -0.347 0.000 1.133 163 F CA 1.962 59.733 58.000 -0.383 0.000 1.188 163 F CB -0.734 37.784 39.000 -0.803 0.000 0.968 163 F HN 0.140 nan 8.300 nan 0.000 0.476 164 L N 0.402 121.219 121.223 -0.676 0.000 2.043 164 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 164 L C 2.825 179.343 176.870 -0.587 0.000 1.075 164 L CA 1.544 55.880 54.840 -0.840 0.000 0.752 164 L CB -1.707 40.093 42.059 -0.431 0.000 0.891 164 L HN 0.437 nan 8.230 nan 0.000 0.432 165 G N -0.043 108.560 108.800 -0.328 0.000 2.418 165 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 165 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 165 G C 1.607 176.337 174.900 -0.282 0.000 1.158 165 G CA 0.712 45.584 45.100 -0.380 0.000 0.771 165 G HN 0.293 nan 8.290 nan 0.000 0.545 166 I N 1.157 121.607 120.570 -0.201 0.000 2.252 166 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 166 I C 3.278 179.251 176.117 -0.241 0.000 1.102 166 I CA 0.822 62.042 61.300 -0.134 0.000 1.385 166 I CB -0.144 37.866 38.000 0.016 0.000 1.064 166 I HN 0.255 nan 8.210 nan 0.000 0.414 167 A N 0.179 122.724 122.820 -0.459 0.000 1.908 167 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 167 A C 2.265 179.713 177.584 -0.228 0.000 1.181 167 A CA 1.766 53.553 52.037 -0.416 0.000 0.627 167 A CB -0.997 17.573 19.000 -0.716 0.000 0.818 167 A HN 0.520 nan 8.150 nan 0.000 0.445 168 Y N 0.480 120.572 120.300 -0.346 0.000 2.184 168 Y HA -0.143 4.407 4.550 -0.000 0.000 0.290 168 Y C 2.245 178.022 175.900 -0.205 0.000 1.129 168 Y CA 1.856 59.812 58.100 -0.240 0.000 1.144 168 Y CB -0.611 37.645 38.460 -0.340 0.000 0.995 168 Y HN 0.478 nan 8.280 nan 0.000 0.513 169 N N -1.180 117.385 118.700 -0.224 0.000 2.058 169 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 169 N C 1.659 177.049 175.510 -0.200 0.000 1.037 169 N CA 2.201 55.131 53.050 -0.199 0.000 0.848 169 N CB -0.197 38.243 38.487 -0.078 0.000 1.021 169 N HN 0.514 nan 8.380 nan 0.000 0.422 170 T N -1.961 112.495 114.554 -0.164 0.000 3.067 170 T HA 0.098 4.448 4.350 -0.000 0.000 0.257 170 T C 1.099 175.695 174.700 -0.173 0.000 1.105 170 T CA 0.329 62.346 62.100 -0.138 0.000 1.104 170 T CB 0.003 68.813 68.868 -0.095 0.000 0.925 170 T HN 0.222 nan 8.240 nan 0.000 0.498 171 L N -0.615 120.485 121.223 -0.205 0.000 4.625 171 L HA -0.136 4.204 4.340 -0.000 0.000 0.428 171 L C 0.399 177.135 176.870 -0.223 0.000 1.129 171 L CA 0.415 55.124 54.840 -0.219 0.000 0.978 171 L CB -2.109 39.814 42.059 -0.228 0.000 2.043 171 L HN 0.447 nan 8.230 nan 0.000 0.847 172 L N -0.243 120.881 121.223 -0.165 0.000 2.467 172 L HA 0.131 4.471 4.340 -0.000 0.000 0.270 172 L C 1.381 178.203 176.870 -0.081 0.000 1.205 172 L CA -0.081 54.683 54.840 -0.126 0.000 0.828 172 L CB 0.330 42.350 42.059 -0.065 0.000 1.101 172 L HN 0.131 nan 8.230 nan 0.000 0.479 173 R N 1.245 121.720 120.500 -0.043 0.000 2.641 173 R HA 0.094 4.434 4.340 -0.000 0.000 0.269 173 R C 1.526 177.892 176.300 0.110 0.000 1.074 173 R CA -0.178 55.967 56.100 0.074 0.000 1.133 173 R CB 0.613 30.992 30.300 0.132 0.000 1.029 173 R HN 0.633 nan 8.270 nan 0.000 0.488 174 I N -0.340 120.334 120.570 0.174 0.000 2.194 174 I HA -0.257 3.913 4.170 -0.000 0.000 0.246 174 I C 1.849 178.018 176.117 0.087 0.000 1.093 174 I CA 1.910 63.313 61.300 0.171 0.000 1.355 174 I CB -0.552 37.559 38.000 0.186 0.000 1.046 174 I HN 0.591 nan 8.210 nan 0.000 0.413 175 A N 0.975 123.836 122.820 0.068 0.000 2.019 175 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 175 A C 2.150 179.764 177.584 0.049 0.000 1.164 175 A CA 1.847 53.914 52.037 0.050 0.000 0.644 175 A CB -0.640 18.403 19.000 0.072 0.000 0.805 175 A HN 0.643 nan 8.150 nan 0.000 0.449 176 E N -0.372 119.861 120.200 0.054 0.000 2.107 176 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 176 E C 1.739 178.382 176.600 0.072 0.000 0.982 176 E CA 0.931 57.360 56.400 0.048 0.000 0.809 176 E CB -0.203 29.507 29.700 0.016 0.000 0.756 176 E HN 0.686 nan 8.360 nan 0.000 0.459 177 I N 1.052 121.674 120.570 0.087 0.000 2.252 177 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 177 I C 2.384 178.587 176.117 0.145 0.000 1.102 177 I CA 0.941 62.322 61.300 0.135 0.000 1.385 177 I CB -0.184 37.918 38.000 0.169 0.000 1.064 177 I HN 0.092 nan 8.210 nan 0.000 0.414 178 A N 0.317 123.167 122.820 0.049 0.000 2.070 178 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 178 A C 2.312 179.864 177.584 -0.052 0.000 1.159 178 A CA 1.240 53.263 52.037 -0.024 0.000 0.656 178 A CB -0.479 18.455 19.000 -0.110 0.000 0.800 178 A HN 0.321 nan 8.150 nan 0.000 0.453 179 R N -0.751 119.776 120.500 0.045 0.000 2.275 179 R HA 0.209 4.549 4.340 -0.000 0.000 0.199 179 R C -0.198 176.284 176.300 0.304 0.000 0.989 179 R CA -0.132 56.055 56.100 0.146 0.000 1.016 179 R CB -0.188 30.188 30.300 0.126 0.000 0.918 179 R HN 0.478 nan 8.270 nan 0.000 0.473 180 I N 1.856 122.586 120.570 0.266 0.000 2.683 180 I HA -0.085 4.085 4.170 -0.000 0.000 0.286 180 I C 0.619 176.929 176.117 0.322 0.000 1.175 180 I CA 0.759 62.215 61.300 0.260 0.000 1.429 180 I CB 0.305 38.450 38.000 0.242 0.000 1.371 180 I HN -0.041 nan 8.210 nan 0.000 0.569 181 R N 3.825 124.450 120.500 0.208 0.000 2.778 181 R HA 0.372 4.712 4.340 -0.000 0.000 0.277 181 R C 0.923 177.268 176.300 0.075 0.000 0.977 181 R CA -0.791 55.375 56.100 0.110 0.000 0.950 181 R CB 2.011 32.299 30.300 -0.019 0.000 1.165 181 R HN 0.419 nan 8.270 nan 0.000 0.474 182 V N 2.514 122.450 119.914 0.036 0.000 2.278 182 V HA -0.348 3.772 4.120 -0.000 0.000 0.251 182 V C 1.775 177.879 176.094 0.016 0.000 1.062 182 V CA 2.267 64.579 62.300 0.021 0.000 1.038 182 V CB -0.609 31.208 31.823 -0.010 0.000 0.646 182 V HN 0.755 nan 8.190 nan 0.000 0.447 183 K N 0.551 120.951 120.400 -0.000 0.000 2.442 183 K HA -0.160 4.160 4.320 -0.000 0.000 0.199 183 K C 1.187 177.798 176.600 0.019 0.000 1.044 183 K CA 1.697 57.982 56.287 -0.003 0.000 0.941 183 K CB -0.470 32.017 32.500 -0.021 0.000 0.759 183 K HN 0.405 nan 8.250 nan 0.000 0.472 184 D N 0.482 120.915 120.400 0.055 0.000 2.348 184 D HA 0.091 4.731 4.640 -0.000 0.000 0.211 184 D C 0.242 176.604 176.300 0.104 0.000 0.998 184 D CA 0.343 54.406 54.000 0.104 0.000 0.873 184 D CB 0.107 41.000 40.800 0.155 0.000 0.925 184 D HN 0.286 nan 8.370 nan 0.000 0.524 185 I N 0.952 121.563 120.570 0.069 0.000 2.396 185 I HA 0.121 4.291 4.170 -0.000 0.000 0.292 185 I C 0.880 177.022 176.117 0.043 0.000 0.999 185 I CA -0.254 61.084 61.300 0.062 0.000 1.310 185 I CB 1.423 39.456 38.000 0.055 0.000 1.404 185 I HN -0.154 nan 8.210 nan 0.000 0.496 186 S N 6.158 121.885 115.700 0.045 0.000 2.998 186 S HA 0.698 5.168 4.470 -0.000 0.000 0.323 186 S C -0.607 174.011 174.600 0.030 0.000 1.141 186 S CA -1.124 57.094 58.200 0.030 0.000 0.873 186 S CB 2.044 65.260 63.200 0.027 0.000 1.315 186 S HN 0.469 nan 8.310 nan 0.000 0.637 187 R N 0.329 120.844 120.500 0.024 0.000 2.744 187 R HA 0.496 4.836 4.340 -0.000 0.000 0.279 187 R C 0.496 176.809 176.300 0.022 0.000 0.977 187 R CA -0.076 56.038 56.100 0.023 0.000 0.906 187 R CB 1.323 31.634 30.300 0.018 0.000 1.197 187 R HN 0.971 nan 8.270 nan 0.000 0.463 188 T N -2.582 111.986 114.554 0.023 0.000 3.014 188 T HA 0.008 4.358 4.350 -0.000 0.000 0.263 188 T C 0.341 175.051 174.700 0.017 0.000 1.078 188 T CA 1.097 63.209 62.100 0.021 0.000 1.135 188 T CB 0.156 69.037 68.868 0.022 0.000 0.895 188 T HN 0.598 nan 8.240 nan 0.000 0.480 189 D N -0.198 120.211 120.400 0.016 0.000 1.599 189 D HA -0.101 4.539 4.640 -0.000 0.000 0.253 189 D C 1.479 177.788 176.300 0.014 0.000 0.761 189 D CA 1.096 55.104 54.000 0.013 0.000 1.181 189 D CB -1.586 39.221 40.800 0.012 0.000 1.455 189 D HN 0.493 nan 8.370 nan 0.000 0.777 190 G N 0.122 108.932 108.800 0.016 0.000 2.679 190 G HA2 0.303 4.263 3.960 -0.000 0.000 0.212 190 G HA3 0.303 4.263 3.960 -0.000 0.000 0.212 190 G C 1.297 176.208 174.900 0.019 0.000 1.137 190 G CA 1.473 46.584 45.100 0.017 0.000 0.787 190 G HN 1.121 nan 8.290 nan 0.000 0.534 191 G N -0.572 108.239 108.800 0.020 0.000 2.194 191 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.236 191 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.236 191 G C 0.548 175.464 174.900 0.027 0.000 0.987 191 G CA -0.070 45.043 45.100 0.021 0.000 0.635 191 G HN 0.624 nan 8.290 nan 0.000 0.520 192 R N 0.391 120.908 120.500 0.029 0.000 2.489 192 R HA 0.478 4.818 4.340 -0.000 0.000 0.287 192 R C 1.106 177.427 176.300 0.035 0.000 1.053 192 R CA 0.028 56.149 56.100 0.034 0.000 1.036 192 R CB 0.341 30.661 30.300 0.032 0.000 0.966 192 R HN 0.361 nan 8.270 nan 0.000 0.432 193 M N 3.102 122.727 119.600 0.042 0.000 2.245 193 M HA 0.092 4.572 4.480 -0.000 0.000 0.344 193 M C -0.330 175.996 176.300 0.044 0.000 1.170 193 M CA 0.534 55.861 55.300 0.044 0.000 1.135 193 M CB 0.523 33.155 32.600 0.054 0.000 1.574 193 M HN 0.349 nan 8.290 nan 0.000 0.452 194 L N 4.766 126.016 121.223 0.046 0.000 2.349 194 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 194 L C -0.924 175.986 176.870 0.066 0.000 0.996 194 L CA -0.418 54.452 54.840 0.050 0.000 0.825 194 L CB 1.466 43.555 42.059 0.050 0.000 1.243 194 L HN 0.625 nan 8.230 nan 0.000 0.412 195 I N 2.543 123.150 120.570 0.062 0.000 2.312 195 I HA 0.190 4.360 4.170 -0.000 0.000 0.290 195 I C -0.214 175.945 176.117 0.070 0.000 1.008 195 I CA -0.671 60.674 61.300 0.075 0.000 1.226 195 I CB 1.160 39.199 38.000 0.065 0.000 1.371 195 I HN 0.527 nan 8.210 nan 0.000 0.468 196 H N 7.565 126.654 119.070 0.033 0.000 2.742 196 H HA 0.368 4.924 4.556 -0.000 0.000 0.302 196 H C -0.783 174.565 175.328 0.033 0.000 1.069 196 H CA -0.228 55.836 56.048 0.027 0.000 1.446 196 H CB 0.616 30.392 29.762 0.024 0.000 1.462 196 H HN 0.321 nan 8.280 nan 0.000 0.499 197 I N 5.960 126.131 120.570 -0.666 0.000 2.339 197 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 197 I C 1.379 177.231 176.117 -0.440 0.000 0.994 197 I CA -0.105 60.962 61.300 -0.389 0.000 1.191 197 I CB 0.892 38.771 38.000 -0.201 0.000 1.343 197 I HN 0.890 nan 8.210 nan 0.000 0.458 198 G N 7.452 116.157 108.800 -0.159 0.000 2.561 198 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.208 198 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.208 198 G C 0.605 175.492 174.900 -0.022 0.000 1.510 198 G CA -0.113 44.976 45.100 -0.018 0.000 0.941 198 G HN 0.634 nan 8.290 nan 0.000 0.478 199 R N 0.338 120.844 120.500 0.010 0.000 2.404 199 R HA 0.533 4.873 4.340 -0.000 0.000 0.291 199 R C -0.267 176.033 176.300 0.001 0.000 1.025 199 R CA 0.207 56.313 56.100 0.010 0.000 0.991 199 R CB 1.237 31.555 30.300 0.030 0.000 1.053 199 R HN 0.485 nan 8.270 nan 0.000 0.479 200 T N -1.114 113.436 114.554 -0.007 0.000 2.693 200 T HA 0.233 4.583 4.350 -0.000 0.000 0.278 200 T C 0.638 175.341 174.700 0.006 0.000 0.994 200 T CA -0.965 61.127 62.100 -0.015 0.000 1.033 200 T CB 1.436 70.271 68.868 -0.056 0.000 1.342 200 T HN 0.660 nan 8.240 nan 0.000 0.538 201 K N -0.092 120.310 120.400 0.004 0.000 2.155 201 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 201 K C 2.070 178.681 176.600 0.019 0.000 1.052 201 K CA 1.893 58.196 56.287 0.027 0.000 0.948 201 K CB -0.678 31.844 32.500 0.036 0.000 0.728 201 K HN 0.827 nan 8.250 nan 0.000 0.448 202 T N -1.040 113.510 114.554 -0.006 0.000 3.067 202 T HA 0.083 4.433 4.350 -0.000 0.000 0.257 202 T C 0.758 175.457 174.700 -0.001 0.000 1.105 202 T CA -0.042 62.057 62.100 -0.001 0.000 1.104 202 T CB -0.151 68.708 68.868 -0.016 0.000 0.925 202 T HN 0.195 nan 8.240 nan 0.000 0.498 203 L N -0.586 120.633 121.223 -0.008 0.000 2.505 203 L HA 0.774 5.114 4.340 -0.000 0.000 0.259 203 L C -1.426 175.444 176.870 0.001 0.000 0.952 203 L CA -1.297 53.541 54.840 -0.004 0.000 0.840 203 L CB 2.480 44.532 42.059 -0.012 0.000 1.358 203 L HN -0.060 nan 8.230 nan 0.000 0.409 204 V N 0.928 120.846 119.914 0.006 0.000 2.383 204 V HA 0.741 4.861 4.120 -0.000 0.000 0.261 204 V C -0.007 176.095 176.094 0.012 0.000 0.987 204 V CA 0.290 62.597 62.300 0.011 0.000 0.853 204 V CB -0.191 31.639 31.823 0.012 0.000 1.095 204 V HN 0.966 nan 8.190 nan 0.000 0.461 205 S N 1.728 117.437 115.700 0.016 0.000 2.634 205 S HA 0.609 5.079 4.470 -0.000 0.000 0.296 205 S C 1.120 175.745 174.600 0.041 0.000 1.104 205 S CA 0.314 58.527 58.200 0.022 0.000 0.920 205 S CB 2.351 65.562 63.200 0.018 0.000 1.111 205 S HN 0.999 nan 8.310 nan 0.000 0.493 206 T N 0.026 114.606 114.554 0.043 0.000 3.067 206 T HA 0.287 4.637 4.350 -0.000 0.000 0.261 206 T C 1.592 176.340 174.700 0.081 0.000 1.110 206 T CA 0.687 62.822 62.100 0.059 0.000 1.113 206 T CB -0.410 68.479 68.868 0.035 0.000 0.917 206 T HN 0.772 nan 8.240 nan 0.000 0.499 207 A N 2.009 124.870 122.820 0.068 0.000 1.909 207 A HA 0.620 4.940 4.320 -0.000 0.000 0.215 207 A C 1.635 179.293 177.584 0.124 0.000 1.392 207 A CA 0.735 52.819 52.037 0.078 0.000 0.599 207 A CB -1.247 17.781 19.000 0.046 0.000 1.029 207 A HN 1.621 nan 8.150 nan 0.000 0.480 208 G N -2.829 106.005 108.800 0.057 0.000 2.757 208 G HA2 0.137 4.097 3.960 -0.000 0.000 0.638 208 G HA3 0.137 4.097 3.960 -0.000 0.000 0.638 208 G C -0.392 174.486 174.900 -0.037 0.000 1.344 208 G CA -0.463 44.632 45.100 -0.008 0.000 0.855 208 G HN 1.319 nan 8.290 nan 0.000 0.537 209 V N -0.156 119.665 119.914 -0.155 0.000 2.966 209 V HA 0.776 4.896 4.120 -0.000 0.000 0.317 209 V C 0.017 176.041 176.094 -0.117 0.000 1.070 209 V CA -0.730 61.502 62.300 -0.115 0.000 1.008 209 V CB 1.855 33.607 31.823 -0.119 0.000 1.070 209 V HN 0.719 nan 8.190 nan 0.000 0.457 210 E N 1.983 122.166 120.200 -0.029 0.000 2.437 210 E HA 0.292 4.642 4.350 -0.000 0.000 0.238 210 E C -1.080 175.517 176.600 -0.004 0.000 0.969 210 E CA -0.672 55.738 56.400 0.017 0.000 0.759 210 E CB 1.357 31.096 29.700 0.065 0.000 1.283 210 E HN 0.483 nan 8.360 nan 0.000 0.416 211 K N 1.129 121.517 120.400 -0.019 0.000 2.312 211 K HA 0.470 4.790 4.320 -0.000 0.000 0.287 211 K C 0.099 176.700 176.600 0.002 0.000 1.062 211 K CA -0.322 55.952 56.287 -0.023 0.000 0.934 211 K CB 1.307 33.783 32.500 -0.039 0.000 1.027 211 K HN 0.326 nan 8.250 nan 0.000 0.478 212 A N 4.421 127.241 122.820 -0.000 0.000 2.295 212 A HA 0.680 5.000 4.320 -0.000 0.000 0.318 212 A C -0.238 177.352 177.584 0.011 0.000 1.134 212 A CA -0.769 51.276 52.037 0.013 0.000 0.827 212 A CB 0.595 19.603 19.000 0.014 0.000 1.136 212 A HN 0.669 nan 8.150 nan 0.000 0.493 213 L N 1.366 122.605 121.223 0.026 0.000 2.342 213 L HA 0.493 4.833 4.340 -0.000 0.000 0.271 213 L C 0.807 177.705 176.870 0.046 0.000 1.008 213 L CA -0.777 54.085 54.840 0.035 0.000 0.818 213 L CB 2.013 44.102 42.059 0.051 0.000 1.296 213 L HN 0.889 nan 8.230 nan 0.000 0.427 214 S N 1.138 116.874 115.700 0.059 0.000 2.584 214 S HA 0.230 4.700 4.470 -0.000 0.000 0.270 214 S C 1.174 175.817 174.600 0.072 0.000 1.346 214 S CA -0.605 57.636 58.200 0.069 0.000 1.018 214 S CB 0.782 64.040 63.200 0.095 0.000 0.899 214 S HN 0.576 nan 8.310 nan 0.000 0.542 215 L N 2.243 123.504 121.223 0.062 0.000 2.051 215 L HA -0.070 4.270 4.340 -0.000 0.000 0.214 215 L C 2.891 179.803 176.870 0.070 0.000 1.076 215 L CA 1.816 56.690 54.840 0.058 0.000 0.758 215 L CB -1.324 40.762 42.059 0.046 0.000 0.890 215 L HN 0.979 nan 8.230 nan 0.000 0.433 216 G N -0.783 108.066 108.800 0.083 0.000 2.418 216 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 216 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 216 G C 1.581 176.559 174.900 0.131 0.000 1.158 216 G CA 0.857 46.014 45.100 0.096 0.000 0.771 216 G HN 0.210 nan 8.290 nan 0.000 0.545 217 V N 1.006 121.013 119.914 0.155 0.000 2.427 217 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 217 V C 3.135 179.307 176.094 0.130 0.000 1.051 217 V CA 2.227 64.628 62.300 0.168 0.000 1.048 217 V CB -0.716 31.192 31.823 0.142 0.000 0.666 217 V HN 0.380 nan 8.190 nan 0.000 0.456 218 T N -0.491 114.124 114.554 0.101 0.000 2.708 218 T HA -0.236 4.114 4.350 -0.000 0.000 0.266 218 T C 2.003 176.757 174.700 0.090 0.000 1.037 218 T CA 1.669 63.821 62.100 0.087 0.000 1.146 218 T CB -0.210 68.698 68.868 0.066 0.000 0.865 218 T HN 0.280 nan 8.240 nan 0.000 0.435 219 K N 1.008 121.459 120.400 0.085 0.000 2.015 219 K HA -0.037 4.283 4.320 -0.000 0.000 0.216 219 K C 2.133 178.793 176.600 0.100 0.000 1.052 219 K CA 1.253 57.587 56.287 0.078 0.000 0.937 219 K CB -0.836 31.705 32.500 0.069 0.000 0.719 219 K HN 0.232 nan 8.250 nan 0.000 0.446 220 L N 0.013 121.311 121.223 0.124 0.000 2.021 220 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 220 L C 2.205 179.187 176.870 0.187 0.000 1.074 220 L CA 1.420 56.353 54.840 0.156 0.000 0.760 220 L CB -0.600 41.572 42.059 0.187 0.000 0.889 220 L HN 0.073 nan 8.230 nan 0.000 0.433 221 V N -0.520 119.500 119.914 0.176 0.000 2.261 221 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 221 V C 2.322 178.526 176.094 0.183 0.000 1.047 221 V CA 1.866 64.288 62.300 0.203 0.000 1.015 221 V CB -0.579 31.336 31.823 0.153 0.000 0.642 221 V HN 0.438 nan 8.190 nan 0.000 0.446 222 E N -0.044 120.224 120.200 0.113 0.000 2.086 222 E HA -0.314 4.036 4.350 -0.000 0.000 0.200 222 E C 2.453 179.087 176.600 0.057 0.000 1.012 222 E CA 1.830 58.268 56.400 0.063 0.000 0.812 222 E CB -0.264 29.466 29.700 0.049 0.000 0.743 222 E HN 0.447 nan 8.360 nan 0.000 0.453 223 R N 0.486 121.043 120.500 0.096 0.000 2.096 223 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 223 R C 2.275 178.642 176.300 0.111 0.000 1.127 223 R CA 1.590 57.745 56.100 0.091 0.000 0.968 223 R CB -0.357 30.006 30.300 0.105 0.000 0.861 223 R HN 0.461 nan 8.270 nan 0.000 0.440 224 W N 1.236 122.540 121.300 0.007 0.000 2.379 224 W HA -0.165 4.495 4.660 -0.000 0.000 0.307 224 W C 1.454 177.944 176.519 -0.048 0.000 1.200 224 W CA 0.987 58.325 57.345 -0.012 0.000 1.297 224 W CB -0.339 29.108 29.460 -0.023 0.000 1.140 224 W HN 0.069 nan 8.180 nan 0.000 0.507 225 I N 1.621 121.943 120.570 -0.414 0.000 2.208 225 I HA -0.371 3.799 4.170 -0.000 0.000 0.245 225 I C 2.951 178.823 176.117 -0.409 0.000 1.097 225 I CA 1.919 62.908 61.300 -0.518 0.000 1.363 225 I CB -0.926 36.952 38.000 -0.204 0.000 1.051 225 I HN 0.021 nan 8.210 nan 0.000 0.413 226 S N 0.515 116.075 115.700 -0.233 0.000 2.351 226 S HA -0.205 4.265 4.470 -0.000 0.000 0.220 226 S C 2.145 176.634 174.600 -0.185 0.000 1.035 226 S CA 1.895 59.998 58.200 -0.163 0.000 1.031 226 S CB -0.663 62.489 63.200 -0.080 0.000 0.928 226 S HN 0.291 nan 8.310 nan 0.000 0.433 227 V N 1.915 121.725 119.914 -0.175 0.000 2.913 227 V HA -0.033 4.087 4.120 -0.000 0.000 0.260 227 V C 2.482 178.437 176.094 -0.231 0.000 1.098 227 V CA 2.207 64.425 62.300 -0.138 0.000 1.121 227 V CB -0.510 31.290 31.823 -0.039 0.000 0.714 227 V HN 0.863 nan 8.190 nan 0.000 0.487 228 S N -0.681 114.737 115.700 -0.469 0.000 2.475 228 S HA 0.242 4.712 4.470 -0.000 0.000 0.224 228 S C 1.625 176.001 174.600 -0.375 0.000 1.042 228 S CA 0.753 58.603 58.200 -0.583 0.000 0.935 228 S CB 0.316 62.667 63.200 -1.414 0.000 0.801 228 S HN 1.601 nan 8.310 nan 0.000 0.509 229 G N 1.279 109.880 108.800 -0.333 0.000 2.272 229 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.280 229 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.280 229 G C 0.634 175.414 174.900 -0.200 0.000 1.067 229 G CA 0.461 45.434 45.100 -0.212 0.000 0.902 229 G HN 1.331 nan 8.290 nan 0.000 0.500 230 V N -3.135 116.617 119.914 -0.269 0.000 2.725 230 V HA 0.420 4.540 4.120 -0.000 0.000 0.247 230 V C 2.779 178.802 176.094 -0.118 0.000 1.058 230 V CA 1.794 63.991 62.300 -0.173 0.000 1.080 230 V CB -0.639 31.078 31.823 -0.176 0.000 0.713 230 V HN 1.381 nan 8.190 nan 0.000 0.465 231 A N 0.489 123.227 122.820 -0.138 0.000 2.272 231 A HA -0.191 4.129 4.320 -0.000 0.000 0.213 231 A C 1.707 179.247 177.584 -0.074 0.000 1.183 231 A CA 1.607 53.589 52.037 -0.092 0.000 0.719 231 A CB -0.904 18.040 19.000 -0.093 0.000 0.771 231 A HN 0.557 nan 8.150 nan 0.000 0.484 232 D N 0.246 120.599 120.400 -0.078 0.000 2.116 232 D HA -0.094 4.546 4.640 -0.000 0.000 0.193 232 D C 0.276 176.547 176.300 -0.049 0.000 0.998 232 D CA 1.409 55.373 54.000 -0.061 0.000 0.836 232 D CB -0.009 40.755 40.800 -0.060 0.000 0.951 232 D HN 0.435 nan 8.370 nan 0.000 0.449 233 D N -1.910 118.460 120.400 -0.050 0.000 2.408 233 D HA 0.178 4.818 4.640 -0.000 0.000 0.243 233 D C -1.956 174.313 176.300 -0.052 0.000 1.075 233 D CA -2.213 51.758 54.000 -0.048 0.000 0.832 233 D CB 2.178 42.950 40.800 -0.048 0.000 1.162 233 D HN -0.200 nan 8.370 nan 0.000 0.515 234 P HA -0.053 nan 4.420 nan 0.000 0.220 234 P C 0.552 177.819 177.300 -0.056 0.000 1.148 234 P CA 0.790 63.864 63.100 -0.043 0.000 0.803 234 P CB 0.363 32.041 31.700 -0.037 0.000 0.782 235 N N -0.763 117.892 118.700 -0.074 0.000 2.383 235 N HA -0.003 4.737 4.740 -0.000 0.000 0.192 235 N C 0.406 175.805 175.510 -0.185 0.000 1.141 235 N CA 0.213 53.195 53.050 -0.114 0.000 0.851 235 N CB -0.233 38.196 38.487 -0.097 0.000 0.976 235 N HN 0.136 nan 8.380 nan 0.000 0.465 236 N N 0.610 119.231 118.700 -0.132 0.000 2.530 236 N HA 0.089 4.829 4.740 -0.000 0.000 0.277 236 N C -0.604 174.846 175.510 -0.102 0.000 1.168 236 N CA -0.062 52.914 53.050 -0.123 0.000 0.979 236 N CB 0.457 38.918 38.487 -0.043 0.000 1.141 236 N HN 0.044 nan 8.380 nan 0.000 0.459 237 Y N 1.689 122.030 120.300 0.068 0.000 2.442 237 Y HA -0.046 4.504 4.550 -0.000 0.000 0.330 237 Y C 1.550 177.522 175.900 0.120 0.000 1.129 237 Y CA -0.580 57.582 58.100 0.102 0.000 1.365 237 Y CB 0.769 39.301 38.460 0.120 0.000 1.233 237 Y HN 0.448 nan 8.280 nan 0.000 0.529 238 L N 3.563 124.961 121.223 0.290 0.000 2.081 238 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 238 L C -0.251 176.693 176.870 0.123 0.000 1.080 238 L CA 1.739 56.670 54.840 0.151 0.000 0.754 238 L CB -0.548 41.550 42.059 0.065 0.000 0.893 238 L HN 0.413 nan 8.230 nan 0.000 0.433 239 F N -0.923 119.216 119.950 0.316 0.000 2.495 239 F HA 0.487 5.014 4.527 -0.000 0.000 0.327 239 F C 0.450 176.364 175.800 0.190 0.000 1.103 239 F CA -0.546 57.564 58.000 0.183 0.000 0.949 239 F CB 1.157 40.104 39.000 -0.089 0.000 1.142 239 F HN 0.101 nan 8.300 nan 0.000 0.457 240 C N 0.523 120.073 119.300 0.417 0.000 3.323 240 C HA 0.757 5.217 4.460 -0.000 0.000 0.324 240 C C -0.386 174.737 174.990 0.221 0.000 1.428 240 C CA -1.756 57.431 59.018 0.283 0.000 1.368 240 C CB 1.565 29.482 27.740 0.295 0.000 1.731 240 C HN 0.909 nan 8.230 nan 0.000 0.455 241 R N 0.267 120.855 120.500 0.147 0.000 2.827 241 R HA 0.576 4.916 4.340 -0.000 0.000 0.269 241 R C -1.004 175.389 176.300 0.154 0.000 1.048 241 R CA -0.209 55.956 56.100 0.108 0.000 1.173 241 R CB 0.136 30.479 30.300 0.071 0.000 1.070 241 R HN 0.581 nan 8.270 nan 0.000 0.498 242 V N 2.157 122.142 119.914 0.120 0.000 2.559 242 V HA 0.238 4.358 4.120 -0.000 0.000 0.289 242 V C -0.114 176.031 176.094 0.085 0.000 1.036 242 V CA -0.791 61.590 62.300 0.136 0.000 0.887 242 V CB 1.400 33.333 31.823 0.184 0.000 1.022 242 V HN 0.680 nan 8.190 nan 0.000 0.442 243 R N 3.010 123.553 120.500 0.072 0.000 2.707 243 R HA 0.245 4.585 4.340 -0.000 0.000 0.270 243 R C 1.609 177.937 176.300 0.047 0.000 1.083 243 R CA -0.466 55.665 56.100 0.051 0.000 1.182 243 R CB 0.869 31.195 30.300 0.043 0.000 1.084 243 R HN 0.788 nan 8.270 nan 0.000 0.528 244 K N 1.336 121.758 120.400 0.036 0.000 2.127 244 K HA -0.274 4.046 4.320 -0.000 0.000 0.208 244 K C 1.078 177.698 176.600 0.034 0.000 1.047 244 K CA 2.297 58.604 56.287 0.033 0.000 0.927 244 K CB -0.384 32.131 32.500 0.026 0.000 0.716 244 K HN 0.633 nan 8.250 nan 0.000 0.450 245 N N 1.070 119.789 118.700 0.032 0.000 2.571 245 N HA -0.073 4.667 4.740 -0.000 0.000 0.189 245 N C 1.197 176.728 175.510 0.035 0.000 1.154 245 N CA 1.416 54.484 53.050 0.030 0.000 0.907 245 N CB -0.054 38.447 38.487 0.024 0.000 0.977 245 N HN 0.581 nan 8.380 nan 0.000 0.449 246 G N -0.936 107.892 108.800 0.046 0.000 2.176 246 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 246 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 246 G C -0.268 174.668 174.900 0.060 0.000 0.979 246 G CA 0.283 45.417 45.100 0.057 0.000 0.641 246 G HN 0.325 nan 8.290 nan 0.000 0.530 247 V N 1.920 121.864 119.914 0.049 0.000 2.455 247 V HA 0.631 4.751 4.120 -0.000 0.000 0.273 247 V C 1.210 177.341 176.094 0.061 0.000 1.045 247 V CA -0.038 62.286 62.300 0.041 0.000 0.976 247 V CB 0.756 32.595 31.823 0.027 0.000 0.993 247 V HN 0.965 nan 8.190 nan 0.000 0.475 248 A N 4.455 127.311 122.820 0.061 0.000 2.325 248 A HA 0.710 5.030 4.320 -0.000 0.000 0.260 248 A C 0.626 178.253 177.584 0.072 0.000 1.133 248 A CA 0.326 52.422 52.037 0.099 0.000 0.801 248 A CB 0.335 19.360 19.000 0.042 0.000 1.092 248 A HN 1.664 nan 8.150 nan 0.000 0.504 249 A N 0.592 123.471 122.820 0.098 0.000 3.307 249 A HA 0.593 4.913 4.320 -0.000 0.000 0.289 249 A C -2.723 174.916 177.584 0.091 0.000 1.138 249 A CA -1.018 51.064 52.037 0.075 0.000 0.860 249 A CB -0.162 18.883 19.000 0.075 0.000 1.318 249 A HN 0.531 nan 8.150 nan 0.000 0.551 250 P HA 0.296 nan 4.420 nan 0.000 0.269 250 P C 0.138 177.489 177.300 0.085 0.000 1.211 250 P CA 0.512 63.659 63.100 0.078 0.000 0.781 250 P CB 0.822 32.532 31.700 0.015 0.000 0.877 251 S N 0.047 115.817 115.700 0.117 0.000 2.543 251 S HA 0.607 5.077 4.470 -0.000 0.000 0.274 251 S C -0.422 174.235 174.600 0.095 0.000 1.149 251 S CA -0.077 58.193 58.200 0.116 0.000 0.866 251 S CB 0.890 64.193 63.200 0.171 0.000 1.111 251 S HN 0.338 nan 8.310 nan 0.000 0.457 252 A N 2.164 124.986 122.820 0.004 0.000 2.431 252 A HA 0.358 4.678 4.320 -0.000 0.000 0.239 252 A C 1.442 178.962 177.584 -0.108 0.000 1.230 252 A CA 0.906 52.838 52.037 -0.175 0.000 0.928 252 A CB -0.329 18.578 19.000 -0.155 0.000 1.006 252 A HN 1.173 nan 8.150 nan 0.000 0.520 253 T N -3.984 110.629 114.554 0.098 0.000 2.987 253 T HA 0.231 4.581 4.350 -0.000 0.000 0.248 253 T C 0.814 175.686 174.700 0.285 0.000 0.997 253 T CA 0.818 63.016 62.100 0.164 0.000 1.013 253 T CB -0.160 68.758 68.868 0.083 0.000 1.077 253 T HN 0.346 nan 8.240 nan 0.000 0.483 254 S N 0.998 116.865 115.700 0.278 0.000 2.454 254 S HA 0.544 5.014 4.470 -0.000 0.000 0.306 254 S C -0.611 174.065 174.600 0.126 0.000 1.100 254 S CA -0.713 57.593 58.200 0.176 0.000 1.087 254 S CB 1.368 64.628 63.200 0.099 0.000 1.019 254 S HN 0.529 nan 8.310 nan 0.000 0.480 255 Q N 1.773 121.470 119.800 -0.172 0.000 2.212 255 Q HA 0.439 4.779 4.340 -0.000 0.000 0.238 255 Q C -0.672 175.235 176.000 -0.154 0.000 0.955 255 Q CA -0.884 54.653 55.803 -0.443 0.000 0.906 255 Q CB 1.030 29.407 28.738 -0.601 0.000 1.215 255 Q HN 0.685 nan 8.270 nan 0.000 0.478 256 L N 1.430 122.583 121.223 -0.117 0.000 2.319 256 L HA 0.164 4.504 4.340 -0.000 0.000 0.280 256 L C -0.241 176.556 176.870 -0.121 0.000 1.099 256 L CA 0.266 55.062 54.840 -0.074 0.000 0.828 256 L CB 0.822 42.847 42.059 -0.056 0.000 1.150 256 L HN 0.702 nan 8.230 nan 0.000 0.442 257 S N 1.968 117.612 115.700 -0.093 0.000 2.563 257 S HA 0.015 4.484 4.470 -0.000 0.000 0.284 257 S C 1.336 175.871 174.600 -0.108 0.000 1.331 257 S CA 0.116 58.267 58.200 -0.083 0.000 1.047 257 S CB 0.345 63.515 63.200 -0.050 0.000 0.859 257 S HN 0.871 nan 8.310 nan 0.000 0.514 258 T N -0.107 114.402 114.554 -0.074 0.000 2.962 258 T HA -0.090 4.260 4.350 -0.000 0.000 0.270 258 T C 1.668 176.332 174.700 -0.061 0.000 1.088 258 T CA 0.894 62.953 62.100 -0.068 0.000 1.127 258 T CB -0.337 68.520 68.868 -0.018 0.000 0.883 258 T HN 0.659 nan 8.240 nan 0.000 0.493 259 R N 1.980 122.452 120.500 -0.048 0.000 2.092 259 R HA 0.228 4.568 4.340 -0.000 0.000 0.231 259 R C 2.469 178.736 176.300 -0.055 0.000 1.119 259 R CA 1.474 57.552 56.100 -0.037 0.000 0.970 259 R CB -1.033 29.253 30.300 -0.024 0.000 0.864 259 R HN 0.466 nan 8.270 nan 0.000 0.440 260 A N 0.310 123.074 122.820 -0.092 0.000 1.897 260 A HA -0.000 4.320 4.320 -0.000 0.000 0.215 260 A C 2.184 179.645 177.584 -0.205 0.000 1.181 260 A CA 1.114 53.077 52.037 -0.123 0.000 0.620 260 A CB -0.537 18.385 19.000 -0.131 0.000 0.821 260 A HN 0.330 nan 8.150 nan 0.000 0.443 261 L N -0.452 120.589 121.223 -0.303 0.000 2.079 261 L HA -0.248 4.091 4.340 -0.000 0.000 0.210 261 L C 2.570 179.337 176.870 -0.173 0.000 1.081 261 L CA 1.756 56.275 54.840 -0.535 0.000 0.752 261 L CB -0.629 41.094 42.059 -0.559 0.000 0.896 261 L HN 0.497 nan 8.230 nan 0.000 0.433 262 E N -0.155 120.040 120.200 -0.008 0.000 2.110 262 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 262 E C 2.217 178.898 176.600 0.135 0.000 0.988 262 E CA 0.968 57.451 56.400 0.138 0.000 0.804 262 E CB -0.255 29.482 29.700 0.061 0.000 0.745 262 E HN 0.574 nan 8.360 nan 0.000 0.458 263 G N 1.294 110.112 108.800 0.029 0.000 2.422 263 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 263 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 263 G C 1.577 176.503 174.900 0.043 0.000 1.146 263 G CA 0.486 45.605 45.100 0.031 0.000 0.769 263 G HN 0.115 nan 8.290 nan 0.000 0.547 264 I N -0.271 120.271 120.570 -0.046 0.000 2.099 264 I HA -0.200 3.970 4.170 -0.000 0.000 0.239 264 I C 2.508 178.668 176.117 0.072 0.000 1.066 264 I CA 1.229 62.487 61.300 -0.070 0.000 1.324 264 I CB -0.388 37.448 38.000 -0.273 0.000 1.037 264 I HN 0.115 nan 8.210 nan 0.000 0.401 265 F N 0.848 120.878 119.950 0.133 0.000 2.120 265 F HA -0.301 4.226 4.527 -0.000 0.000 0.300 265 F C 2.711 178.707 175.800 0.327 0.000 1.095 265 F CA 1.913 60.041 58.000 0.214 0.000 1.249 265 F CB -0.252 38.856 39.000 0.179 0.000 0.995 265 F HN 0.141 nan 8.300 nan 0.000 0.480 266 E N 0.132 120.567 120.200 0.391 0.000 2.047 266 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 266 E C 2.323 179.078 176.600 0.258 0.000 0.987 266 E CA 0.918 57.479 56.400 0.268 0.000 0.799 266 E CB -0.171 29.618 29.700 0.147 0.000 0.752 266 E HN 0.340 nan 8.360 nan 0.000 0.449 267 A N 0.334 123.276 122.820 0.202 0.000 1.877 267 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 267 A C 2.385 180.098 177.584 0.214 0.000 1.186 267 A CA 2.051 54.185 52.037 0.162 0.000 0.620 267 A CB -1.011 18.049 19.000 0.100 0.000 0.822 267 A HN 0.323 nan 8.150 nan 0.000 0.443 268 T N -1.174 113.551 114.554 0.285 0.000 2.759 268 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 268 T C 1.886 176.895 174.700 0.514 0.000 1.042 268 T CA 1.517 63.838 62.100 0.368 0.000 1.140 268 T CB -0.435 68.678 68.868 0.407 0.000 0.864 268 T HN 0.656 nan 8.240 nan 0.000 0.455 269 H N 0.976 120.325 119.070 0.466 0.000 2.428 269 H HA 0.135 4.691 4.556 -0.000 0.000 0.296 269 H C 2.533 177.926 175.328 0.108 0.000 1.062 269 H CA 1.157 57.282 56.048 0.129 0.000 1.350 269 H CB 0.024 29.665 29.762 -0.201 0.000 1.403 269 H HN 0.240 nan 8.280 nan 0.000 0.533 270 R N 0.175 120.812 120.500 0.229 0.000 2.115 270 R HA -0.084 4.256 4.340 -0.000 0.000 0.226 270 R C 2.518 178.856 176.300 0.062 0.000 1.100 270 R CA 0.897 57.082 56.100 0.142 0.000 0.980 270 R CB -0.119 30.258 30.300 0.128 0.000 0.875 270 R HN 0.267 nan 8.270 nan 0.000 0.445 271 L N 0.753 122.020 121.223 0.074 0.000 1.989 271 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 271 L C 1.891 178.725 176.870 -0.061 0.000 1.071 271 L CA 1.822 56.679 54.840 0.029 0.000 0.749 271 L CB -0.184 41.918 42.059 0.072 0.000 0.890 271 L HN 0.198 nan 8.230 nan 0.000 0.431 272 I N -1.929 118.554 120.570 -0.145 0.000 2.400 272 I HA -0.205 3.964 4.170 -0.000 0.000 0.248 272 I C 1.428 177.167 176.117 -0.630 0.000 1.109 272 I CA 1.170 62.208 61.300 -0.436 0.000 1.425 272 I CB -0.210 37.412 38.000 -0.629 0.000 1.094 272 I HN 0.254 nan 8.210 nan 0.000 0.425 273 Y N 0.801 120.953 120.300 -0.248 0.000 2.467 273 Y HA 0.445 4.995 4.550 -0.000 0.000 0.250 273 Y C 1.278 177.109 175.900 -0.115 0.000 1.155 273 Y CA 0.206 58.165 58.100 -0.236 0.000 1.249 273 Y CB 0.239 38.428 38.460 -0.451 0.000 1.146 273 Y HN 0.214 nan 8.280 nan 0.000 0.524 274 G N 0.978 109.795 108.800 0.029 0.000 2.728 274 G HA2 0.013 3.973 3.960 -0.000 0.000 0.294 274 G HA3 0.013 3.973 3.960 -0.000 0.000 0.294 274 G C -0.222 174.724 174.900 0.076 0.000 1.342 274 G CA -0.866 44.261 45.100 0.044 0.000 0.866 274 G HN 0.566 nan 8.290 nan 0.000 0.534 275 A N -0.002 122.852 122.820 0.057 0.000 2.425 275 A HA 0.590 4.910 4.320 -0.000 0.000 0.242 275 A C 0.965 178.581 177.584 0.054 0.000 1.077 275 A CA 1.197 53.267 52.037 0.055 0.000 0.781 275 A CB 0.118 19.140 19.000 0.035 0.000 1.020 275 A HN 1.536 nan 8.150 nan 0.000 0.494 276 K N 1.843 122.269 120.400 0.044 0.000 2.090 276 K HA 0.273 4.593 4.320 -0.000 0.000 0.250 276 K C -0.399 176.205 176.600 0.008 0.000 1.004 276 K CA -0.766 55.536 56.287 0.024 0.000 0.919 276 K CB 0.480 32.980 32.500 -0.001 0.000 1.045 276 K HN 0.605 nan 8.250 nan 0.000 0.471 277 D N 0.805 121.204 120.400 -0.001 0.000 2.257 277 D HA -0.149 4.491 4.640 -0.000 0.000 0.231 277 D C 0.315 176.610 176.300 -0.008 0.000 1.361 277 D CA 0.868 54.865 54.000 -0.006 0.000 0.887 277 D CB 0.367 41.158 40.800 -0.015 0.000 1.263 277 D HN 0.786 nan 8.370 nan 0.000 0.531 278 D N -2.349 118.046 120.400 -0.009 0.000 2.469 278 D HA -0.031 4.609 4.640 -0.000 0.000 0.213 278 D C 1.397 177.688 176.300 -0.014 0.000 1.135 278 D CA 0.134 54.128 54.000 -0.010 0.000 0.834 278 D CB -0.486 40.310 40.800 -0.006 0.000 1.009 278 D HN 0.214 nan 8.370 nan 0.000 0.507 279 S N 0.823 116.513 115.700 -0.016 0.000 2.387 279 S HA -0.028 4.442 4.470 -0.000 0.000 0.230 279 S C 2.130 176.715 174.600 -0.024 0.000 1.035 279 S CA 1.353 59.541 58.200 -0.018 0.000 1.014 279 S CB -1.048 62.141 63.200 -0.019 0.000 0.836 279 S HN 0.662 nan 8.310 nan 0.000 0.466 280 G N 0.686 109.469 108.800 -0.030 0.000 2.157 280 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 280 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 280 G C -0.145 174.725 174.900 -0.050 0.000 0.979 280 G CA 0.176 45.254 45.100 -0.037 0.000 0.650 280 G HN 0.665 nan 8.290 nan 0.000 0.529 281 Q N -0.218 119.553 119.800 -0.048 0.000 2.382 281 Q HA 0.627 4.967 4.340 -0.000 0.000 0.229 281 Q C 0.754 176.700 176.000 -0.091 0.000 1.006 281 Q CA -0.248 55.521 55.803 -0.056 0.000 0.916 281 Q CB 0.991 29.711 28.738 -0.031 0.000 1.235 281 Q HN 0.365 nan 8.270 nan 0.000 0.512 282 R N 0.099 120.519 120.500 -0.133 0.000 2.532 282 R HA 0.204 4.544 4.340 -0.000 0.000 0.272 282 R C -0.655 175.554 176.300 -0.151 0.000 1.032 282 R CA -0.394 55.535 56.100 -0.286 0.000 1.089 282 R CB 0.542 30.511 30.300 -0.552 0.000 1.098 282 R HN 0.759 nan 8.270 nan 0.000 0.526 283 Y N -0.310 119.941 120.300 -0.081 0.000 4.134 283 Y HA -0.268 4.282 4.550 0.000 0.000 0.234 283 Y C 1.032 176.840 175.900 -0.153 0.000 1.200 283 Y CA -0.329 57.709 58.100 -0.103 0.000 1.958 283 Y CB -1.706 36.712 38.460 -0.068 0.000 1.605 283 Y HN 0.604 nan 8.280 nan 0.000 0.690 284 L N -0.762 120.427 121.223 -0.058 0.000 2.217 284 L HA 0.104 4.444 4.340 -0.000 0.000 0.211 284 L C 1.541 178.194 176.870 -0.361 0.000 1.107 284 L CA 1.047 55.807 54.840 -0.134 0.000 0.783 284 L CB -0.093 41.908 42.059 -0.096 0.000 0.919 284 L HN 0.410 nan 8.230 nan 0.000 0.442 285 A N -2.027 120.528 122.820 -0.442 0.000 2.437 285 A HA 0.485 4.805 4.320 -0.000 0.000 0.292 285 A C -1.240 176.054 177.584 -0.484 0.000 1.173 285 A CA -0.645 50.803 52.037 -0.982 0.000 0.785 285 A CB 0.543 19.231 19.000 -0.519 0.000 1.351 285 A HN 0.008 nan 8.150 nan 0.000 0.431 286 W N 1.000 122.145 121.300 -0.260 0.000 2.112 286 W HA 0.451 5.111 4.660 -0.000 0.000 0.349 286 W C 0.741 177.222 176.519 -0.064 0.000 1.289 286 W CA 0.533 57.858 57.345 -0.034 0.000 1.256 286 W CB 0.537 30.136 29.460 0.231 0.000 1.148 286 W HN 0.949 nan 8.180 nan 0.000 0.590 287 S N -1.023 114.652 115.700 -0.042 0.000 2.705 287 S HA 0.557 5.027 4.470 -0.000 0.000 0.280 287 S C 0.803 175.098 174.600 -0.508 0.000 1.174 287 S CA -0.312 57.828 58.200 -0.099 0.000 0.823 287 S CB 1.182 64.420 63.200 0.063 0.000 1.162 287 S HN 0.600 nan 8.310 nan 0.000 0.487 288 G N 0.293 109.003 108.800 -0.149 0.000 2.596 288 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.223 288 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.223 288 G C 0.914 175.781 174.900 -0.055 0.000 1.120 288 G CA 1.548 46.630 45.100 -0.030 0.000 0.752 288 G HN 0.827 nan 8.290 nan 0.000 0.596 289 H N -0.499 118.423 119.070 -0.246 0.000 2.551 289 H HA 0.370 4.926 4.556 -0.000 0.000 0.271 289 H C 2.566 177.714 175.328 -0.299 0.000 0.984 289 H CA 0.142 56.068 56.048 -0.203 0.000 1.164 289 H CB 0.320 30.031 29.762 -0.085 0.000 1.437 289 H HN 0.247 nan 8.280 nan 0.000 0.550 290 S N 0.087 115.564 115.700 -0.372 0.000 2.383 290 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 290 S C 2.297 176.810 174.600 -0.144 0.000 1.030 290 S CA 1.171 59.198 58.200 -0.289 0.000 1.002 290 S CB -0.083 62.928 63.200 -0.315 0.000 0.829 290 S HN 0.603 nan 8.310 nan 0.000 0.467 291 A N 0.791 123.522 122.820 -0.149 0.000 2.072 291 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 291 A C 2.064 179.648 177.584 -0.001 0.000 1.156 291 A CA 0.620 52.731 52.037 0.122 0.000 0.701 291 A CB -0.240 18.870 19.000 0.183 0.000 0.816 291 A HN 0.344 nan 8.150 nan 0.000 0.458 292 R N -0.669 119.750 120.500 -0.136 0.000 2.062 292 R HA -0.036 4.304 4.340 -0.000 0.000 0.229 292 R C 2.037 178.268 176.300 -0.115 0.000 1.128 292 R CA 1.443 57.452 56.100 -0.152 0.000 0.960 292 R CB -0.323 29.796 30.300 -0.301 0.000 0.855 292 R HN 0.344 nan 8.270 nan 0.000 0.432 293 V N -0.035 119.685 119.914 -0.325 0.000 2.237 293 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 293 V C 2.367 178.351 176.094 -0.183 0.000 1.046 293 V CA 2.205 64.166 62.300 -0.566 0.000 1.007 293 V CB -1.053 30.354 31.823 -0.694 0.000 0.638 293 V HN 0.612 nan 8.190 nan 0.000 0.445 294 G N -0.516 108.242 108.800 -0.070 0.000 2.505 294 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 294 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 294 G C 1.731 176.707 174.900 0.128 0.000 1.145 294 G CA 1.456 46.598 45.100 0.069 0.000 0.761 294 G HN 0.651 nan 8.290 nan 0.000 0.571 295 A N 1.121 123.971 122.820 0.051 0.000 1.854 295 A HA 0.340 4.660 4.320 -0.000 0.000 0.214 295 A C 2.896 180.460 177.584 -0.033 0.000 1.192 295 A CA 2.309 54.260 52.037 -0.143 0.000 0.611 295 A CB -1.083 17.643 19.000 -0.456 0.000 0.832 295 A HN 0.994 nan 8.150 nan 0.000 0.442 296 A N 0.091 122.937 122.820 0.044 0.000 1.881 296 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 296 A C 2.271 179.888 177.584 0.054 0.000 1.215 296 A CA 2.058 54.162 52.037 0.110 0.000 0.648 296 A CB -0.701 18.434 19.000 0.225 0.000 0.832 296 A HN 0.559 nan 8.150 nan 0.000 0.455 297 R N -0.664 119.868 120.500 0.053 0.000 2.127 297 R HA -0.167 4.173 4.340 -0.000 0.000 0.228 297 R C 1.833 178.159 176.300 0.044 0.000 1.125 297 R CA 1.649 57.775 56.100 0.043 0.000 0.904 297 R CB -1.077 29.246 30.300 0.039 0.000 0.831 297 R HN 0.569 nan 8.270 nan 0.000 0.431 298 D N 0.468 120.908 120.400 0.067 0.000 2.263 298 D HA -0.259 4.381 4.640 -0.000 0.000 0.193 298 D C 1.882 178.213 176.300 0.052 0.000 1.013 298 D CA 1.754 55.802 54.000 0.080 0.000 0.892 298 D CB -0.246 40.651 40.800 0.161 0.000 0.909 298 D HN 0.310 nan 8.370 nan 0.000 0.449 299 M N 0.251 119.870 119.600 0.032 0.000 2.132 299 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 299 M C 2.335 178.644 176.300 0.015 0.000 1.065 299 M CA 1.323 56.634 55.300 0.019 0.000 1.122 299 M CB -0.089 32.518 32.600 0.012 0.000 1.365 299 M HN 0.017 nan 8.290 nan 0.000 0.411 300 A N 0.690 123.517 122.820 0.012 0.000 1.842 300 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 300 A C 2.085 179.674 177.584 0.008 0.000 1.206 300 A CA 1.958 53.997 52.037 0.002 0.000 0.630 300 A CB -0.919 18.080 19.000 -0.001 0.000 0.839 300 A HN 0.404 nan 8.150 nan 0.000 0.447 301 R N -0.828 119.680 120.500 0.014 0.000 2.134 301 R HA -0.255 4.085 4.340 -0.000 0.000 0.248 301 R C 2.380 178.689 176.300 0.016 0.000 1.143 301 R CA 1.564 57.673 56.100 0.015 0.000 0.957 301 R CB -0.699 29.614 30.300 0.022 0.000 0.867 301 R HN 0.573 nan 8.270 nan 0.000 0.441 302 A N -0.394 122.438 122.820 0.021 0.000 2.084 302 A HA -0.079 4.241 4.320 -0.000 0.000 0.221 302 A C 1.632 179.225 177.584 0.014 0.000 1.161 302 A CA 1.754 53.804 52.037 0.021 0.000 0.653 302 A CB -0.427 18.589 19.000 0.027 0.000 0.802 302 A HN 0.611 nan 8.150 nan 0.000 0.457 303 G N -2.711 106.095 108.800 0.010 0.000 2.163 303 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.213 303 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.213 303 G C 0.168 175.071 174.900 0.005 0.000 0.991 303 G CA -0.049 45.055 45.100 0.006 0.000 0.653 303 G HN 0.846 nan 8.290 nan 0.000 0.518 304 V N 1.905 121.823 119.914 0.007 0.000 2.901 304 V HA 0.376 4.496 4.120 -0.000 0.000 0.307 304 V C 1.502 177.596 176.094 0.001 0.000 1.084 304 V CA 0.679 62.983 62.300 0.007 0.000 1.184 304 V CB 1.320 33.149 31.823 0.010 0.000 0.941 304 V HN 1.193 nan 8.190 nan 0.000 0.493 305 S N 4.052 119.753 115.700 0.002 0.000 2.528 305 S HA 0.268 4.738 4.470 -0.000 0.000 0.277 305 S C 0.915 175.512 174.600 -0.006 0.000 1.297 305 S CA -0.564 57.635 58.200 -0.003 0.000 1.052 305 S CB 0.627 63.827 63.200 0.000 0.000 0.917 305 S HN 0.477 nan 8.310 nan 0.000 0.492 306 I N 3.642 124.201 120.570 -0.019 0.000 2.143 306 I HA -0.104 4.066 4.170 -0.000 0.000 0.245 306 I C -0.851 175.257 176.117 -0.016 0.000 1.068 306 I CA 1.489 62.768 61.300 -0.034 0.000 1.326 306 I CB -0.996 36.974 38.000 -0.051 0.000 1.028 306 I HN 0.579 nan 8.210 nan 0.000 0.412 307 P HA -0.193 nan 4.420 nan 0.000 0.218 307 P C 1.418 178.733 177.300 0.026 0.000 1.146 307 P CA 1.524 64.629 63.100 0.009 0.000 0.813 307 P CB 0.035 31.739 31.700 0.006 0.000 0.778 308 E N -0.964 119.249 120.200 0.022 0.000 2.102 308 E HA 0.001 4.351 4.350 -0.000 0.000 0.190 308 E C 2.000 178.631 176.600 0.051 0.000 0.971 308 E CA 0.216 56.635 56.400 0.031 0.000 0.821 308 E CB -0.268 29.443 29.700 0.019 0.000 0.777 308 E HN 0.064 nan 8.360 nan 0.000 0.460 309 I N 0.929 121.525 120.570 0.042 0.000 2.315 309 I HA -0.330 3.840 4.170 -0.000 0.000 0.251 309 I C 2.339 178.558 176.117 0.172 0.000 1.125 309 I CA 1.150 62.492 61.300 0.069 0.000 1.392 309 I CB -0.275 37.729 38.000 0.007 0.000 1.065 309 I HN 0.305 nan 8.210 nan 0.000 0.424 310 M N -0.138 119.546 119.600 0.140 0.000 2.132 310 M HA -0.235 4.245 4.480 -0.000 0.000 0.263 310 M C 2.382 178.848 176.300 0.277 0.000 1.065 310 M CA 1.788 57.248 55.300 0.266 0.000 1.122 310 M CB -0.399 32.279 32.600 0.131 0.000 1.365 310 M HN 0.146 nan 8.290 nan 0.000 0.411 311 Q N 0.954 120.836 119.800 0.136 0.000 2.119 311 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 311 Q C 1.855 177.880 176.000 0.042 0.000 0.972 311 Q CA 2.114 57.962 55.803 0.074 0.000 0.847 311 Q CB -0.334 28.428 28.738 0.039 0.000 0.903 311 Q HN 0.427 nan 8.270 nan 0.000 0.433 312 A N 0.170 123.029 122.820 0.065 0.000 1.892 312 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 312 A C 2.268 179.811 177.584 -0.069 0.000 1.188 312 A CA 1.745 53.789 52.037 0.012 0.000 0.631 312 A CB -1.443 17.581 19.000 0.040 0.000 0.822 312 A HN 0.581 nan 8.150 nan 0.000 0.447 313 G N -2.452 106.325 108.800 -0.037 0.000 2.880 313 G HA2 0.357 4.317 3.960 -0.000 0.000 0.209 313 G HA3 0.357 4.317 3.960 -0.000 0.000 0.209 313 G C 1.205 175.633 174.900 -0.786 0.000 1.157 313 G CA 0.621 45.285 45.100 -0.727 0.000 0.779 313 G HN 1.717 nan 8.290 nan 0.000 0.539 314 G N -1.161 107.470 108.800 -0.282 0.000 2.153 314 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 314 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 314 G C 0.355 175.179 174.900 -0.128 0.000 0.994 314 G CA -0.013 44.967 45.100 -0.200 0.000 0.698 314 G HN 0.293 nan 8.290 nan 0.000 0.521 315 W N 1.111 122.396 121.300 -0.025 0.000 2.303 315 W HA 0.413 5.073 4.660 0.000 0.000 0.318 315 W C 1.477 177.982 176.519 -0.023 0.000 1.362 315 W CA 0.547 57.877 57.345 -0.026 0.000 1.234 315 W CB 0.511 29.949 29.460 -0.036 0.000 1.248 315 W HN 0.312 nan 8.180 nan 0.000 0.546 316 T N -0.276 114.396 114.554 0.195 0.000 3.235 316 T HA 0.053 4.403 4.350 -0.000 0.000 0.251 316 T C 0.071 174.826 174.700 0.092 0.000 1.060 316 T CA -0.039 62.128 62.100 0.111 0.000 0.949 316 T CB -0.181 68.727 68.868 0.066 0.000 1.020 316 T HN 0.324 nan 8.240 nan 0.000 0.564 317 N N -0.261 118.505 118.700 0.111 0.000 3.039 317 N HA 0.441 5.181 4.740 -0.000 0.000 0.257 317 N C 0.396 175.869 175.510 -0.061 0.000 1.497 317 N CA -0.307 52.758 53.050 0.025 0.000 0.861 317 N CB 1.506 40.005 38.487 0.019 0.000 1.479 317 N HN -0.050 nan 8.380 nan 0.000 0.547 318 V N -1.485 118.365 119.914 -0.107 0.000 3.643 318 V HA 0.412 4.532 4.120 -0.000 0.000 0.280 318 V C 0.680 176.629 176.094 -0.242 0.000 1.351 318 V CA 0.274 62.466 62.300 -0.179 0.000 1.073 318 V CB -0.310 31.440 31.823 -0.121 0.000 0.863 318 V HN 0.488 nan 8.190 nan 0.000 0.436 319 N N 2.996 121.562 118.700 -0.223 0.000 2.092 319 N HA -0.062 4.678 4.740 -0.000 0.000 0.189 319 N C 2.001 177.305 175.510 -0.344 0.000 1.040 319 N CA 2.141 55.053 53.050 -0.229 0.000 0.845 319 N CB -0.683 37.714 38.487 -0.151 0.000 1.017 319 N HN 0.529 nan 8.380 nan 0.000 0.426 320 I N 0.666 120.981 120.570 -0.426 0.000 2.087 320 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 320 I C 1.995 177.596 176.117 -0.860 0.000 1.054 320 I CA 1.368 62.288 61.300 -0.634 0.000 1.311 320 I CB -1.799 35.859 38.000 -0.571 0.000 1.024 320 I HN -0.099 nan 8.210 nan 0.000 0.402 321 V N 1.050 120.393 119.914 -0.953 0.000 2.250 321 V HA -0.353 3.767 4.120 -0.000 0.000 0.253 321 V C 2.883 178.701 176.094 -0.460 0.000 1.065 321 V CA 2.596 64.386 62.300 -0.851 0.000 1.039 321 V CB -0.987 30.352 31.823 -0.806 0.000 0.647 321 V HN 0.354 nan 8.190 nan 0.000 0.446 322 M N 0.130 119.509 119.600 -0.367 0.000 2.080 322 M HA -0.159 4.321 4.480 -0.000 0.000 0.260 322 M C 2.026 178.212 176.300 -0.190 0.000 1.068 322 M CA 1.734 56.899 55.300 -0.224 0.000 1.109 322 M CB -1.936 30.555 32.600 -0.182 0.000 1.342 322 M HN 0.463 nan 8.290 nan 0.000 0.405 323 N N -0.364 118.185 118.700 -0.253 0.000 2.061 323 N HA -0.179 4.561 4.740 -0.000 0.000 0.193 323 N C 1.637 177.130 175.510 -0.028 0.000 1.030 323 N CA 1.582 54.527 53.050 -0.174 0.000 0.856 323 N CB -0.360 37.986 38.487 -0.235 0.000 1.023 323 N HN 0.508 nan 8.380 nan 0.000 0.424 324 Y N 0.134 120.369 120.300 -0.109 0.000 2.556 324 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 324 Y C 1.987 177.849 175.900 -0.063 0.000 1.149 324 Y CA 0.332 58.383 58.100 -0.082 0.000 1.329 324 Y CB -0.179 38.229 38.460 -0.087 0.000 0.975 324 Y HN 0.293 nan 8.280 nan 0.000 0.561 325 I N -1.899 118.714 120.570 0.071 0.000 3.790 325 I HA 0.167 4.337 4.170 -0.000 0.000 0.305 325 I C 0.929 177.055 176.117 0.015 0.000 1.253 325 I CA -0.153 61.167 61.300 0.033 0.000 1.355 325 I CB 0.074 38.080 38.000 0.009 0.000 1.137 325 I HN -0.170 nan 8.210 nan 0.000 0.435 326 R N 3.023 123.526 120.500 0.005 0.000 3.127 326 R HA -0.055 4.285 4.340 -0.000 0.000 0.290 326 R C 1.512 177.812 176.300 0.000 0.000 1.089 326 R CA 0.944 57.042 56.100 -0.003 0.000 1.188 326 R CB -0.124 30.169 30.300 -0.012 0.000 1.175 326 R HN 0.483 nan 8.270 nan 0.000 0.550 327 N N 0.451 119.149 118.700 -0.004 0.000 2.028 327 N HA -0.124 4.616 4.740 -0.000 0.000 0.194 327 N C -0.007 175.502 175.510 -0.002 0.000 1.050 327 N CA 0.891 53.940 53.050 -0.003 0.000 0.848 327 N CB -0.990 37.495 38.487 -0.005 0.000 1.038 327 N HN 0.267 nan 8.380 nan 0.000 0.423 334 A N -0.480 122.338 122.820 -0.003 0.000 1.902 334 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 334 A C 2.294 179.876 177.584 -0.004 0.000 1.181 334 A CA 2.452 54.487 52.037 -0.004 0.000 0.623 334 A CB -0.482 18.515 19.000 -0.005 0.000 0.818 334 A HN 0.419 nan 8.150 nan 0.000 0.443 335 M N -0.018 119.579 119.600 -0.004 0.000 2.557 335 M HA -0.012 4.468 4.480 -0.000 0.000 0.259 335 M C 1.122 177.420 176.300 -0.003 0.000 1.086 335 M CA 0.874 56.172 55.300 -0.004 0.000 1.096 335 M CB -0.448 32.149 32.600 -0.004 0.000 1.424 335 M HN 0.222 nan 8.290 nan 0.000 0.488 336 V N -0.583 119.329 119.914 -0.003 0.000 3.337 336 V HA 0.044 4.164 4.120 -0.000 0.000 0.343 336 V C 1.344 177.437 176.094 -0.002 0.000 1.302 336 V CA 0.340 62.639 62.300 -0.002 0.000 1.268 336 V CB -1.007 30.815 31.823 -0.002 0.000 1.185 336 V HN 0.390 nan 8.190 nan 0.000 0.447 337 R N -1.152 119.347 120.500 -0.002 0.000 2.551 337 R HA 0.380 4.720 4.340 -0.000 0.000 0.202 337 R C 1.709 178.008 176.300 -0.002 0.000 0.861 337 R CA -0.059 56.040 56.100 -0.002 0.000 1.018 337 R CB -0.005 30.294 30.300 -0.001 0.000 1.435 337 R HN 0.270 nan 8.270 nan 0.000 0.659 338 L N 0.899 122.120 121.223 -0.002 0.000 1.948 338 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 338 L C 1.922 178.790 176.870 -0.002 0.000 1.074 338 L CA 1.728 56.566 54.840 -0.002 0.000 0.753 338 L CB -0.389 41.668 42.059 -0.003 0.000 0.888 338 L HN 0.132 nan 8.230 nan 0.000 0.432 339 L N -0.802 120.420 121.223 -0.002 0.000 1.956 339 L HA -0.273 4.067 4.340 -0.000 0.000 0.216 339 L C 2.705 179.574 176.870 -0.002 0.000 1.073 339 L CA 1.414 56.253 54.840 -0.002 0.000 0.762 339 L CB -0.822 41.235 42.059 -0.002 0.000 0.889 339 L HN 0.278 nan 8.230 nan 0.000 0.433 340 E N -0.225 119.974 120.200 -0.002 0.000 2.130 340 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 340 E C 0.206 176.806 176.600 -0.001 0.000 0.998 340 E CA 1.121 57.520 56.400 -0.001 0.000 0.806 340 E CB -0.349 29.351 29.700 -0.001 0.000 0.738 340 E HN 0.457 nan 8.360 nan 0.000 0.459 341 D N 0.000 120.399 120.400 -0.001 0.000 6.856 341 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 341 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683