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 2om5_1_A DATA FIRST_RESID 4 DATA SEQUENCE TFGPVFEDQP LSVLFPEEST EEQVLLAcRA RASPPATYRW KMNGTEMKLE DATA SEQUENCE PGSRHQLVGG NLVIMNPTKA QDAGVYQcLA SNPVGTVVSR EAILRFGFLQ DATA SEQUENCE EFSKEERDPV KAHEGWGVML PcNPPAHYPG LSYRWLLNEF PNFIPTDGRH DATA SEQUENCE FVSQTTGNLY IARTNASDLG NYScLATSHM DFSTKSVFSK FAQLNLAAED DATA SEQUENCE TRLFAPSIKA RFPAETYALV GQQVTLEcFA FGNPVPRIKW RKVXXXXXXX DATA SEQUENCE XXXAEPTLQI PSVSFEDEGT YEcEAENSKG RDTVQGRIIV QAQPEWLKVI DATA SEQUENCE SDTEADIGSN LRWGcAAAGK PRPTVRWLRN GEPLASQNRV EVLAGDLRFS DATA SEQUENCE KLSLEDSGMY QcVAENKHGT IYASAELAVQ A 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.880 174.700 0.300 0.000 1.109 4 T CA 0.000 62.230 62.100 0.217 0.000 1.349 4 T CB 0.000 68.902 68.868 0.056 0.000 0.612 5 F N -1.229 118.709 119.950 -0.020 0.000 2.741 5 F HA 0.885 5.386 4.527 -0.044 0.000 0.313 5 F C 0.022 175.799 175.800 -0.038 0.000 1.153 5 F CA -1.016 56.973 58.000 -0.020 0.000 0.931 5 F CB 0.800 39.792 39.000 -0.013 0.000 1.335 5 F HN 0.965 nan 8.300 nan 0.000 0.460 6 G N -0.141 108.669 108.800 0.016 0.000 2.522 6 G HA2 0.637 4.571 3.960 -0.044 0.000 0.304 6 G HA3 0.637 4.571 3.960 -0.044 0.000 0.304 6 G C -3.120 171.710 174.900 -0.117 0.000 1.210 6 G CA -2.099 42.933 45.100 -0.112 0.000 0.960 6 G HN 0.481 nan 8.290 nan 0.000 0.497 7 P HA 0.262 nan 4.420 nan 0.000 0.271 7 P C -0.590 176.595 177.300 -0.192 0.000 1.220 7 P CA -0.211 62.726 63.100 -0.272 0.000 0.768 7 P CB 1.208 32.657 31.700 -0.420 0.000 0.848 8 V N 5.202 125.057 119.914 -0.097 0.000 2.378 8 V HA 0.311 4.405 4.120 -0.044 0.000 0.288 8 V C 0.041 176.117 176.094 -0.031 0.000 1.016 8 V CA -0.585 61.706 62.300 -0.015 0.000 0.840 8 V CB 0.594 32.490 31.823 0.122 0.000 0.994 8 V HN 0.405 nan 8.190 nan 0.000 0.431 9 F N 2.859 122.843 119.950 0.055 0.000 2.543 9 F HA 0.125 4.625 4.527 -0.044 0.000 0.375 9 F C 1.462 177.301 175.800 0.064 0.000 1.075 9 F CA 0.475 58.508 58.000 0.055 0.000 1.225 9 F CB 0.797 39.814 39.000 0.028 0.000 1.099 9 F HN 0.622 nan 8.300 nan 0.000 0.561 10 E N 0.873 121.246 120.200 0.289 0.000 2.389 10 E HA 0.040 4.364 4.350 -0.044 0.000 0.199 10 E C -0.862 175.836 176.600 0.162 0.000 0.978 10 E CA 0.245 56.758 56.400 0.187 0.000 0.912 10 E CB 0.446 30.234 29.700 0.147 0.000 0.907 10 E HN 0.680 nan 8.360 nan 0.000 0.494 11 D N -0.611 119.905 120.400 0.193 0.000 2.706 11 D HA 0.258 4.872 4.640 -0.044 0.000 0.225 11 D C -0.912 175.442 176.300 0.090 0.000 1.241 11 D CA -0.666 53.404 54.000 0.117 0.000 0.784 11 D CB 0.866 41.718 40.800 0.087 0.000 1.521 11 D HN -0.211 nan 8.370 nan 0.000 0.461 12 Q N -0.305 119.490 119.800 -0.009 0.000 2.451 12 Q HA 0.572 4.886 4.340 -0.044 0.000 0.281 12 Q C -2.613 173.373 176.000 -0.024 0.000 1.099 12 Q CA -2.214 53.515 55.803 -0.124 0.000 0.806 12 Q CB 2.787 31.351 28.738 -0.290 0.000 1.419 12 Q HN 0.329 nan 8.270 nan 0.000 0.427 13 P HA 0.065 nan 4.420 nan 0.000 0.271 13 P C -1.109 176.222 177.300 0.052 0.000 1.220 13 P CA 0.048 63.211 63.100 0.105 0.000 0.768 13 P CB 0.270 32.139 31.700 0.282 0.000 0.848 14 L N 0.426 121.674 121.223 0.042 0.000 2.331 14 L HA 0.599 4.912 4.340 -0.044 0.000 0.275 14 L C 0.145 177.037 176.870 0.037 0.000 1.022 14 L CA -0.923 53.938 54.840 0.036 0.000 0.812 14 L CB 1.220 43.295 42.059 0.027 0.000 1.257 14 L HN 0.109 nan 8.230 nan 0.000 0.435 15 S N 1.234 116.962 115.700 0.047 0.000 2.558 15 S HA 0.293 4.737 4.470 -0.044 0.000 0.291 15 S C -0.026 174.591 174.600 0.027 0.000 1.306 15 S CA -0.450 57.780 58.200 0.049 0.000 1.056 15 S CB 0.889 64.126 63.200 0.062 0.000 0.836 15 S HN 0.464 nan 8.310 nan 0.000 0.504 16 V N 3.386 123.304 119.914 0.008 0.000 2.638 16 V HA 0.355 4.449 4.120 -0.044 0.000 0.306 16 V C -0.716 175.367 176.094 -0.019 0.000 1.052 16 V CA -0.732 61.559 62.300 -0.015 0.000 0.885 16 V CB 1.837 33.628 31.823 -0.054 0.000 0.999 16 V HN 0.710 nan 8.190 nan 0.000 0.424 17 L N 6.024 127.252 121.223 0.008 0.000 2.360 17 L HA 0.503 4.817 4.340 -0.044 0.000 0.265 17 L C -0.614 176.256 176.870 0.000 0.000 1.066 17 L CA -0.074 54.782 54.840 0.027 0.000 0.929 17 L CB 0.209 42.314 42.059 0.077 0.000 1.306 17 L HN 0.560 nan 8.230 nan 0.000 0.434 18 F N 7.716 127.513 119.950 -0.256 0.000 2.471 18 F HA 0.453 4.953 4.527 -0.044 0.000 0.365 18 F C -1.844 173.911 175.800 -0.074 0.000 1.095 18 F CA -1.959 55.894 58.000 -0.244 0.000 1.174 18 F CB 0.411 39.126 39.000 -0.474 0.000 1.105 18 F HN 0.422 nan 8.300 nan 0.000 0.535 19 P HA 0.021 nan 4.420 nan 0.000 0.276 19 P C -0.781 176.429 177.300 -0.150 0.000 1.253 19 P CA -0.146 62.849 63.100 -0.176 0.000 0.766 19 P CB 0.813 32.398 31.700 -0.193 0.000 0.845 20 E N 2.839 123.178 120.200 0.233 0.000 2.529 20 E HA -0.072 4.251 4.350 -0.044 0.000 0.259 20 E C 0.186 176.849 176.600 0.105 0.000 0.966 20 E CA 0.875 57.443 56.400 0.281 0.000 0.937 20 E CB 0.192 30.079 29.700 0.312 0.000 0.923 20 E HN 0.503 nan 8.360 nan 0.000 0.468 21 E N 1.619 121.872 120.200 0.089 0.000 2.298 21 E HA -0.157 4.167 4.350 -0.044 0.000 0.242 21 E C -1.084 175.496 176.600 -0.033 0.000 1.210 21 E CA 0.461 56.873 56.400 0.019 0.000 1.167 21 E CB -1.017 28.679 29.700 -0.006 0.000 1.985 21 E HN 0.608 nan 8.360 nan 0.000 0.625 22 S N -1.976 113.656 115.700 -0.112 0.000 3.423 22 S HA -0.152 4.292 4.470 -0.044 0.000 0.847 22 S C 0.455 175.015 174.600 -0.065 0.000 1.172 22 S CA 0.654 58.749 58.200 -0.173 0.000 0.998 22 S CB -0.469 62.471 63.200 -0.434 0.000 0.656 22 S HN 0.556 nan 8.310 nan 0.000 0.293 23 T N 1.613 116.124 114.554 -0.070 0.000 2.976 23 T HA 0.054 4.378 4.350 -0.044 0.000 0.257 23 T C 0.256 174.956 174.700 -0.000 0.000 1.051 23 T CA 1.173 63.255 62.100 -0.029 0.000 1.141 23 T CB -0.119 68.725 68.868 -0.039 0.000 0.881 23 T HN 0.662 nan 8.240 nan 0.000 0.461 24 E N 2.564 122.761 120.200 -0.004 0.000 2.417 24 E HA 0.057 4.381 4.350 -0.044 0.000 0.261 24 E C 0.456 177.136 176.600 0.133 0.000 1.000 24 E CA 0.196 56.624 56.400 0.047 0.000 0.919 24 E CB 0.331 30.059 29.700 0.046 0.000 0.955 24 E HN 0.204 nan 8.360 nan 0.000 0.455 25 E N 2.752 122.997 120.200 0.075 0.000 2.419 25 E HA 0.003 4.327 4.350 -0.044 0.000 0.190 25 E C -0.074 176.530 176.600 0.007 0.000 1.040 25 E CA 0.016 56.452 56.400 0.060 0.000 0.900 25 E CB -0.122 29.589 29.700 0.018 0.000 1.054 25 E HN 0.656 nan 8.360 nan 0.000 0.462 26 Q N -1.639 118.173 119.800 0.019 0.000 2.590 26 Q HA 0.599 4.913 4.340 -0.044 0.000 0.295 26 Q C -1.408 174.555 176.000 -0.061 0.000 0.973 26 Q CA -0.914 54.844 55.803 -0.076 0.000 0.768 26 Q CB 2.193 30.882 28.738 -0.080 0.000 1.479 26 Q HN -0.060 nan 8.270 nan 0.000 0.419 27 V N 1.425 121.236 119.914 -0.170 0.000 2.711 27 V HA 0.536 4.630 4.120 -0.044 0.000 0.304 27 V C -1.716 174.249 176.094 -0.214 0.000 1.097 27 V CA -0.668 61.535 62.300 -0.162 0.000 0.906 27 V CB 1.860 33.521 31.823 -0.270 0.000 1.015 27 V HN 0.820 nan 8.190 nan 0.000 0.427 28 L N 6.980 128.107 121.223 -0.160 0.000 2.357 28 L HA 0.671 4.985 4.340 -0.044 0.000 0.273 28 L C -1.010 175.737 176.870 -0.204 0.000 1.080 28 L CA 0.074 54.809 54.840 -0.176 0.000 0.803 28 L CB 1.295 43.290 42.059 -0.107 0.000 1.174 28 L HN 0.698 nan 8.230 nan 0.000 0.443 29 L N 5.822 126.892 121.223 -0.254 0.000 2.388 29 L HA 0.562 4.876 4.340 -0.044 0.000 0.267 29 L C 0.033 176.902 176.870 -0.002 0.000 0.995 29 L CA -0.693 54.035 54.840 -0.187 0.000 0.864 29 L CB 1.437 43.251 42.059 -0.409 0.000 1.216 29 L HN 0.829 nan 8.230 nan 0.000 0.430 30 A N 2.104 124.957 122.820 0.056 0.000 2.483 30 A HA 0.410 4.704 4.320 -0.044 0.000 0.238 30 A C -0.202 177.500 177.584 0.197 0.000 1.070 30 A CA -0.013 52.080 52.037 0.094 0.000 0.770 30 A CB 0.560 19.590 19.000 0.051 0.000 1.008 30 A HN 0.832 nan 8.150 nan 0.000 0.497 31 c N 2.443 121.135 118.600 0.154 0.000 3.050 31 c HA 0.721 5.265 4.570 -0.044 0.000 0.416 31 c C -0.757 173.378 174.090 0.075 0.000 0.994 31 c CA -0.503 55.920 56.329 0.157 0.000 1.222 31 c CB 0.231 42.858 42.510 0.195 0.000 1.612 31 c HN 1.176 nan 8.230 nan 0.000 0.550 32 R N 3.785 124.434 120.500 0.249 0.000 2.680 32 R HA 0.840 5.154 4.340 -0.044 0.000 0.269 32 R C -1.566 174.970 176.300 0.392 0.000 1.026 32 R CA -0.023 56.258 56.100 0.301 0.000 0.889 32 R CB 2.098 32.494 30.300 0.160 0.000 1.241 32 R HN 1.235 nan 8.270 nan 0.000 0.463 33 A N 3.257 126.268 122.820 0.318 0.000 2.459 33 A HA 0.431 4.725 4.320 -0.044 0.000 0.296 33 A C -1.182 176.408 177.584 0.011 0.000 1.039 33 A CA -0.960 51.096 52.037 0.031 0.000 0.698 33 A CB 1.162 19.953 19.000 -0.348 0.000 1.261 33 A HN 0.836 nan 8.150 nan 0.000 0.405 34 R N 1.512 122.041 120.500 0.049 0.000 2.347 34 R HA 0.723 5.036 4.340 -0.044 0.000 0.304 34 R C -0.098 176.185 176.300 -0.028 0.000 1.072 34 R CA 0.318 56.471 56.100 0.089 0.000 0.980 34 R CB 0.783 31.215 30.300 0.220 0.000 0.986 34 R HN 1.246 nan 8.270 nan 0.000 0.448 35 A N 1.940 124.578 122.820 -0.303 0.000 2.612 35 A HA 0.542 4.836 4.320 -0.044 0.000 0.293 35 A C -1.268 175.826 177.584 -0.817 0.000 1.075 35 A CA -0.785 50.753 52.037 -0.832 0.000 0.680 35 A CB 2.417 21.104 19.000 -0.521 0.000 1.279 35 A HN 0.596 nan 8.150 nan 0.000 0.411 36 S N 2.234 117.307 115.700 -1.044 0.000 2.756 36 S HA 0.720 5.164 4.470 -0.044 0.000 0.303 36 S C -2.792 171.624 174.600 -0.307 0.000 1.135 36 S CA -1.266 56.641 58.200 -0.488 0.000 1.066 36 S CB 1.331 64.370 63.200 -0.267 0.000 1.008 36 S HN 0.578 nan 8.310 nan 0.000 0.482 37 P HA 0.285 nan 4.420 nan 0.000 0.272 37 P C -2.818 174.361 177.300 -0.201 0.000 1.240 37 P CA -1.483 61.520 63.100 -0.161 0.000 0.791 37 P CB -0.827 30.809 31.700 -0.107 0.000 0.978 38 P HA -0.065 nan 4.420 nan 0.000 0.263 38 P C -0.282 176.913 177.300 -0.176 0.000 1.162 38 P CA 0.998 64.019 63.100 -0.131 0.000 0.758 38 P CB -0.090 31.575 31.700 -0.059 0.000 0.773 39 A N 3.018 125.696 122.820 -0.237 0.000 2.363 39 A HA 0.509 4.802 4.320 -0.044 0.000 0.270 39 A C 0.641 177.949 177.584 -0.461 0.000 1.121 39 A CA -0.079 51.725 52.037 -0.387 0.000 0.800 39 A CB -0.129 18.554 19.000 -0.527 0.000 1.052 39 A HN 0.572 nan 8.150 nan 0.000 0.493 40 T N -0.110 114.208 114.554 -0.394 0.000 2.918 40 T HA 0.668 4.992 4.350 -0.044 0.000 0.283 40 T C -0.611 173.833 174.700 -0.426 0.000 1.001 40 T CA -0.189 61.752 62.100 -0.264 0.000 1.041 40 T CB 0.504 69.308 68.868 -0.107 0.000 1.028 40 T HN 0.420 nan 8.240 nan 0.000 0.511 41 Y N -0.102 120.197 120.300 -0.003 0.000 2.499 41 Y HA 0.735 5.259 4.550 -0.044 0.000 0.347 41 Y C 0.660 176.578 175.900 0.030 0.000 0.987 41 Y CA -1.220 56.878 58.100 -0.003 0.000 1.044 41 Y CB 2.305 40.797 38.460 0.053 0.000 1.245 41 Y HN 0.653 nan 8.280 nan 0.000 0.461 42 R N 0.528 121.106 120.500 0.130 0.000 2.799 42 R HA 0.529 4.843 4.340 -0.044 0.000 0.270 42 R C -2.045 174.266 176.300 0.017 0.000 1.010 42 R CA -0.912 55.264 56.100 0.127 0.000 0.916 42 R CB 2.250 32.588 30.300 0.063 0.000 1.228 42 R HN 0.681 nan 8.270 nan 0.000 0.469 43 W N 0.513 121.877 121.300 0.107 0.000 2.950 43 W HA 0.509 5.143 4.660 -0.043 0.000 0.340 43 W C -0.654 175.917 176.519 0.086 0.000 1.139 43 W CA -0.530 56.883 57.345 0.114 0.000 1.188 43 W CB 2.064 31.606 29.460 0.137 0.000 1.426 43 W HN 0.118 nan 8.180 nan 0.000 0.531 44 K N 2.965 123.583 120.400 0.363 0.000 2.397 44 K HA 0.589 4.883 4.320 -0.044 0.000 0.253 44 K C -1.033 175.667 176.600 0.166 0.000 0.932 44 K CA -1.041 55.364 56.287 0.197 0.000 0.795 44 K CB 2.452 35.009 32.500 0.095 0.000 1.159 44 K HN 0.501 nan 8.250 nan 0.000 0.424 45 M N 3.425 123.034 119.600 0.015 0.000 2.243 45 M HA 0.257 4.711 4.480 -0.044 0.000 0.324 45 M C -0.725 175.473 176.300 -0.170 0.000 1.031 45 M CA 0.003 55.166 55.300 -0.229 0.000 0.949 45 M CB 0.781 33.195 32.600 -0.310 0.000 1.615 45 M HN 0.639 nan 8.290 nan 0.000 0.430 46 N N 3.450 122.036 118.700 -0.189 0.000 2.661 46 N HA -0.213 4.501 4.740 -0.044 0.000 0.249 46 N C 0.594 176.076 175.510 -0.047 0.000 1.142 46 N CA 1.901 54.889 53.050 -0.102 0.000 0.727 46 N CB -1.375 37.049 38.487 -0.105 0.000 1.099 46 N HN 1.191 nan 8.380 nan 0.000 0.558 47 G N -3.666 105.119 108.800 -0.026 0.000 2.232 47 G HA2 -0.274 3.659 3.960 -0.044 0.000 0.226 47 G HA3 -0.274 3.659 3.960 -0.044 0.000 0.226 47 G C 0.182 175.083 174.900 0.001 0.000 0.996 47 G CA 0.348 45.447 45.100 -0.001 0.000 0.626 47 G HN 0.525 nan 8.290 nan 0.000 0.509 48 T N 1.621 116.168 114.554 -0.012 0.000 2.909 48 T HA 0.548 4.872 4.350 -0.044 0.000 0.286 48 T C 0.073 174.782 174.700 0.015 0.000 1.002 48 T CA -0.348 61.749 62.100 -0.005 0.000 1.074 48 T CB 2.414 71.269 68.868 -0.021 0.000 0.984 48 T HN 0.317 nan 8.240 nan 0.000 0.495 49 E N 1.801 122.016 120.200 0.026 0.000 2.374 49 E HA 0.203 4.527 4.350 -0.044 0.000 0.260 49 E C -0.369 176.262 176.600 0.053 0.000 1.101 49 E CA -0.297 56.135 56.400 0.054 0.000 0.907 49 E CB 0.557 30.286 29.700 0.048 0.000 1.014 49 E HN 0.463 nan 8.360 nan 0.000 0.427 50 M N 2.637 122.297 119.600 0.100 0.000 2.300 50 M HA 0.258 4.712 4.480 -0.044 0.000 0.348 50 M C -0.139 176.199 176.300 0.063 0.000 1.151 50 M CA -0.445 54.904 55.300 0.082 0.000 1.046 50 M CB 1.396 34.102 32.600 0.176 0.000 1.647 50 M HN 0.180 nan 8.290 nan 0.000 0.451 51 K N 2.947 123.351 120.400 0.006 0.000 2.248 51 K HA 0.399 4.693 4.320 -0.044 0.000 0.281 51 K C 0.177 176.792 176.600 0.025 0.000 1.054 51 K CA -0.125 56.168 56.287 0.011 0.000 0.903 51 K CB 0.791 33.281 32.500 -0.017 0.000 1.077 51 K HN 0.699 nan 8.250 nan 0.000 0.474 52 L N 2.655 123.912 121.223 0.057 0.000 2.672 52 L HA 0.158 4.471 4.340 -0.044 0.000 0.236 52 L C 0.154 177.058 176.870 0.056 0.000 1.092 52 L CA -0.204 54.680 54.840 0.073 0.000 0.887 52 L CB 0.132 42.252 42.059 0.102 0.000 1.168 52 L HN 0.769 nan 8.230 nan 0.000 0.502 53 E N 0.918 121.145 120.200 0.044 0.000 6.886 53 E HA -0.243 4.081 4.350 -0.044 0.000 0.397 53 E C -1.735 174.882 176.600 0.029 0.000 1.157 53 E CA 0.127 56.547 56.400 0.033 0.000 1.792 53 E CB -0.114 29.601 29.700 0.024 0.000 1.003 53 E HN 0.046 nan 8.360 nan 0.000 0.425 54 P HA -0.184 nan 4.420 nan 0.000 0.207 54 P C 0.706 178.015 177.300 0.014 0.000 0.938 54 P CA 1.648 64.758 63.100 0.017 0.000 0.948 54 P CB -0.366 31.342 31.700 0.013 0.000 0.643 55 G N 0.150 108.957 108.800 0.011 0.000 3.003 55 G HA2 0.252 4.186 3.960 -0.044 0.000 0.266 55 G HA3 0.252 4.186 3.960 -0.044 0.000 0.266 55 G C 0.287 175.194 174.900 0.012 0.000 0.755 55 G CA 0.097 45.202 45.100 0.008 0.000 2.061 55 G HN 0.485 nan 8.290 nan 0.000 0.599 56 S N 0.449 116.158 115.700 0.016 0.000 2.689 56 S HA 0.557 5.001 4.470 -0.044 0.000 0.306 56 S C 1.110 175.726 174.600 0.026 0.000 1.104 56 S CA -0.919 57.300 58.200 0.032 0.000 0.973 56 S CB 2.077 65.304 63.200 0.045 0.000 1.121 56 S HN 0.317 nan 8.310 nan 0.000 0.523 57 R N 0.213 120.749 120.500 0.060 0.000 2.279 57 R HA 0.154 4.468 4.340 -0.044 0.000 0.195 57 R C -0.505 175.750 176.300 -0.075 0.000 0.905 57 R CA 0.449 56.554 56.100 0.009 0.000 1.044 57 R CB -0.246 30.079 30.300 0.042 0.000 1.056 57 R HN 0.767 nan 8.270 nan 0.000 0.535 58 H N 0.814 119.852 119.070 -0.052 0.000 2.724 58 H HA 0.279 4.808 4.556 -0.044 0.000 0.278 58 H C -0.865 174.417 175.328 -0.077 0.000 1.159 58 H CA -0.152 55.851 56.048 -0.075 0.000 1.254 58 H CB 1.030 30.765 29.762 -0.046 0.000 1.412 58 H HN 0.011 nan 8.280 nan 0.000 0.488 59 Q N 2.933 122.701 119.800 -0.054 0.000 2.271 59 Q HA 0.357 4.671 4.340 -0.044 0.000 0.258 59 Q C -0.852 175.109 176.000 -0.065 0.000 0.936 59 Q CA -0.884 54.893 55.803 -0.044 0.000 0.909 59 Q CB 1.392 30.094 28.738 -0.060 0.000 1.253 59 Q HN 0.568 nan 8.270 nan 0.000 0.440 60 L N 4.640 125.857 121.223 -0.009 0.000 2.276 60 L HA 0.417 4.731 4.340 -0.044 0.000 0.286 60 L C -1.187 175.685 176.870 0.003 0.000 1.061 60 L CA -0.600 54.249 54.840 0.015 0.000 0.807 60 L CB 1.084 43.202 42.059 0.099 0.000 1.177 60 L HN 0.473 nan 8.230 nan 0.000 0.429 61 V N 4.606 124.508 119.914 -0.021 0.000 2.266 61 V HA 0.319 4.412 4.120 -0.044 0.000 0.266 61 V C 0.673 176.744 176.094 -0.038 0.000 1.036 61 V CA -0.251 62.034 62.300 -0.025 0.000 0.828 61 V CB 0.710 32.509 31.823 -0.041 0.000 1.081 61 V HN 1.027 nan 8.190 nan 0.000 0.449 62 G N 3.063 111.854 108.800 -0.016 0.000 2.290 62 G HA2 0.101 4.035 3.960 -0.044 0.000 0.270 62 G HA3 0.101 4.035 3.960 -0.044 0.000 0.270 62 G C 1.249 175.976 174.900 -0.287 0.000 0.891 62 G CA 0.802 45.877 45.100 -0.041 0.000 1.321 62 G HN 1.993 nan 8.290 nan 0.000 0.425 63 G N 0.608 109.104 108.800 -0.506 0.000 2.396 63 G HA2 -0.349 3.585 3.960 -0.044 0.000 0.242 63 G HA3 -0.349 3.585 3.960 -0.044 0.000 0.242 63 G C 0.515 175.314 174.900 -0.168 0.000 1.069 63 G CA 0.477 44.916 45.100 -1.101 0.000 0.633 63 G HN 1.099 nan 8.290 nan 0.000 0.517 64 N N 0.957 119.604 118.700 -0.087 0.000 2.458 64 N HA 0.427 5.141 4.740 -0.044 0.000 0.270 64 N C -0.338 175.132 175.510 -0.067 0.000 1.102 64 N CA -0.149 52.902 53.050 0.003 0.000 0.967 64 N CB 1.829 40.286 38.487 -0.050 0.000 1.078 64 N HN 0.432 nan 8.380 nan 0.000 0.471 65 L N 3.666 124.732 121.223 -0.262 0.000 2.276 65 L HA 0.389 4.703 4.340 -0.044 0.000 0.286 65 L C -0.934 175.674 176.870 -0.436 0.000 1.061 65 L CA -0.352 54.127 54.840 -0.603 0.000 0.807 65 L CB 1.092 42.241 42.059 -1.516 0.000 1.177 65 L HN 0.170 nan 8.230 nan 0.000 0.429 66 V N 6.984 126.702 119.914 -0.327 0.000 2.443 66 V HA 0.440 4.534 4.120 -0.044 0.000 0.293 66 V C -0.086 175.830 176.094 -0.297 0.000 1.021 66 V CA -0.430 61.708 62.300 -0.270 0.000 0.848 66 V CB 1.459 33.177 31.823 -0.174 0.000 0.998 66 V HN 0.626 nan 8.190 nan 0.000 0.424 67 I N 5.298 125.656 120.570 -0.355 0.000 2.321 67 I HA 0.406 4.550 4.170 -0.044 0.000 0.291 67 I C 0.054 175.971 176.117 -0.334 0.000 0.998 67 I CA -0.436 60.606 61.300 -0.430 0.000 1.227 67 I CB 1.360 39.060 38.000 -0.501 0.000 1.368 67 I HN 0.362 nan 8.210 nan 0.000 0.466 68 M N 5.450 124.874 119.600 -0.294 0.000 2.200 68 M HA 0.134 4.588 4.480 -0.044 0.000 0.355 68 M C 0.296 176.484 176.300 -0.187 0.000 1.283 68 M CA 0.044 55.228 55.300 -0.194 0.000 1.124 68 M CB -0.115 32.403 32.600 -0.136 0.000 1.625 68 M HN 0.543 nan 8.290 nan 0.000 0.463 69 N N 1.518 120.134 118.700 -0.141 0.000 2.607 69 N HA -0.145 4.569 4.740 -0.044 0.000 0.285 69 N C -2.615 172.799 175.510 -0.161 0.000 1.151 69 N CA 0.292 53.273 53.050 -0.114 0.000 0.749 69 N CB -1.235 37.209 38.487 -0.070 0.000 0.923 69 N HN 0.364 nan 8.380 nan 0.000 0.552 70 P HA 0.340 nan 4.420 nan 0.000 0.278 70 P C -0.335 176.860 177.300 -0.176 0.000 1.238 70 P CA 0.051 63.028 63.100 -0.205 0.000 0.794 70 P CB 1.032 32.510 31.700 -0.371 0.000 0.955 71 T N 1.314 115.674 114.554 -0.322 0.000 2.952 71 T HA 0.213 4.537 4.350 -0.044 0.000 0.305 71 T C 0.780 174.851 174.700 -1.048 0.000 1.064 71 T CA -0.785 60.931 62.100 -0.639 0.000 1.008 71 T CB 2.150 70.821 68.868 -0.328 0.000 1.078 71 T HN 0.330 nan 8.240 nan 0.000 0.459 72 K N 1.951 121.489 120.400 -1.437 0.000 2.034 72 K HA -0.213 4.080 4.320 -0.044 0.000 0.214 72 K C 2.178 178.544 176.600 -0.390 0.000 1.051 72 K CA 1.957 57.705 56.287 -0.898 0.000 0.931 72 K CB -0.463 31.717 32.500 -0.534 0.000 0.715 72 K HN 0.708 nan 8.250 nan 0.000 0.446 73 A N 0.290 122.914 122.820 -0.325 0.000 2.178 73 A HA -0.156 4.138 4.320 -0.044 0.000 0.218 73 A C 1.639 179.146 177.584 -0.128 0.000 1.157 73 A CA 1.399 53.323 52.037 -0.188 0.000 0.689 73 A CB -0.108 18.791 19.000 -0.168 0.000 0.787 73 A HN 0.542 nan 8.150 nan 0.000 0.465 74 Q N -2.488 117.232 119.800 -0.134 0.000 2.254 74 Q HA 0.053 4.367 4.340 -0.044 0.000 0.259 74 Q C 0.263 176.283 176.000 0.034 0.000 0.815 74 Q CA 0.403 56.178 55.803 -0.047 0.000 0.961 74 Q CB 0.818 29.531 28.738 -0.042 0.000 1.140 74 Q HN 0.534 nan 8.270 nan 0.000 0.502 75 D N 0.125 120.553 120.400 0.048 0.000 2.489 75 D HA 0.158 4.772 4.640 -0.044 0.000 0.231 75 D C 0.158 176.686 176.300 0.381 0.000 1.114 75 D CA 0.125 54.266 54.000 0.236 0.000 0.842 75 D CB 0.680 41.613 40.800 0.222 0.000 1.133 75 D HN 0.074 nan 8.370 nan 0.000 0.506 76 A N 0.947 123.974 122.820 0.346 0.000 2.540 76 A HA 0.494 4.788 4.320 -0.044 0.000 0.239 76 A C 0.965 178.663 177.584 0.189 0.000 1.061 76 A CA 1.165 53.421 52.037 0.365 0.000 0.758 76 A CB 0.158 19.312 19.000 0.257 0.000 0.991 76 A HN 0.304 nan 8.150 nan 0.000 0.502 77 G N -0.302 108.607 108.800 0.182 0.000 2.350 77 G HA2 0.426 4.360 3.960 -0.044 0.000 0.276 77 G HA3 0.426 4.360 3.960 -0.044 0.000 0.276 77 G C -1.341 173.574 174.900 0.024 0.000 1.313 77 G CA -0.110 45.004 45.100 0.023 0.000 0.903 77 G HN 1.323 nan 8.290 nan 0.000 0.490 78 V N 1.004 120.837 119.914 -0.135 0.000 2.384 78 V HA 0.661 4.755 4.120 -0.044 0.000 0.287 78 V C -1.008 174.995 176.094 -0.153 0.000 1.020 78 V CA -0.521 61.762 62.300 -0.029 0.000 0.850 78 V CB 0.692 32.514 31.823 -0.001 0.000 0.987 78 V HN 0.580 nan 8.190 nan 0.000 0.436 79 Y N 2.736 123.120 120.300 0.140 0.000 2.509 79 Y HA 0.719 5.242 4.550 -0.044 0.000 0.341 79 Y C 0.168 176.240 175.900 0.288 0.000 1.038 79 Y CA -0.704 57.548 58.100 0.254 0.000 1.089 79 Y CB 1.909 40.523 38.460 0.258 0.000 1.241 79 Y HN 0.554 nan 8.280 nan 0.000 0.468 80 Q N 1.384 121.465 119.800 0.468 0.000 2.284 80 Q HA 0.470 4.784 4.340 -0.044 0.000 0.269 80 Q C -1.765 174.023 176.000 -0.353 0.000 1.026 80 Q CA -0.592 55.247 55.803 0.060 0.000 0.831 80 Q CB 2.252 30.984 28.738 -0.010 0.000 1.322 80 Q HN 0.928 nan 8.270 nan 0.000 0.419 81 c N 3.773 121.864 118.600 -0.847 0.000 2.405 81 c HA 0.730 5.274 4.570 -0.044 0.000 0.365 81 c C -0.893 172.930 174.090 -0.445 0.000 1.233 81 c CA -0.293 55.293 56.329 -1.239 0.000 2.230 81 c CB -0.042 41.789 42.510 -1.131 0.000 2.443 81 c HN 0.791 nan 8.230 nan 0.000 0.556 82 L N 5.100 126.133 121.223 -0.317 0.000 2.372 82 L HA 0.604 4.918 4.340 -0.044 0.000 0.273 82 L C 0.107 176.936 176.870 -0.068 0.000 0.989 82 L CA 0.199 54.986 54.840 -0.089 0.000 0.841 82 L CB 1.429 43.438 42.059 -0.083 0.000 1.225 82 L HN 0.846 nan 8.230 nan 0.000 0.414 83 A N 2.719 125.480 122.820 -0.097 0.000 2.267 83 A HA 0.839 5.132 4.320 -0.044 0.000 0.315 83 A C -0.355 177.018 177.584 -0.353 0.000 1.297 83 A CA -0.331 51.494 52.037 -0.353 0.000 0.865 83 A CB 0.661 19.299 19.000 -0.603 0.000 1.165 83 A HN 0.598 nan 8.150 nan 0.000 0.513 84 S N 2.331 117.830 115.700 -0.335 0.000 2.632 84 S HA 0.882 5.326 4.470 -0.044 0.000 0.289 84 S C -0.776 173.668 174.600 -0.260 0.000 1.115 84 S CA -0.837 57.212 58.200 -0.252 0.000 0.889 84 S CB 1.943 65.046 63.200 -0.162 0.000 1.116 84 S HN 1.110 nan 8.310 nan 0.000 0.486 85 N N -0.846 117.728 118.700 -0.210 0.000 3.020 85 N HA 0.433 5.147 4.740 -0.044 0.000 0.248 85 N C -2.977 172.450 175.510 -0.139 0.000 1.480 85 N CA -1.650 51.288 53.050 -0.187 0.000 0.874 85 N CB 0.179 38.526 38.487 -0.233 0.000 1.433 85 N HN 0.249 nan 8.380 nan 0.000 0.530 86 P HA -0.205 nan 4.420 nan 0.000 0.221 86 P C 1.424 178.677 177.300 -0.078 0.000 1.153 86 P CA 1.355 64.403 63.100 -0.085 0.000 0.858 86 P CB 0.272 31.925 31.700 -0.078 0.000 0.783 87 V N -2.490 117.369 119.914 -0.093 0.000 2.379 87 V HA 0.146 4.240 4.120 -0.044 0.000 0.245 87 V C 1.418 177.470 176.094 -0.069 0.000 1.044 87 V CA 1.836 64.095 62.300 -0.069 0.000 1.036 87 V CB -1.049 30.734 31.823 -0.066 0.000 0.664 87 V HN 0.384 nan 8.190 nan 0.000 0.453 88 G N -1.429 107.313 108.800 -0.097 0.000 2.341 88 G HA2 0.319 4.253 3.960 -0.044 0.000 0.293 88 G HA3 0.319 4.253 3.960 -0.044 0.000 0.293 88 G C -1.008 173.819 174.900 -0.121 0.000 1.298 88 G CA -0.200 44.841 45.100 -0.099 0.000 0.868 88 G HN -0.030 nan 8.290 nan 0.000 0.540 89 T N 0.013 114.503 114.554 -0.106 0.000 2.902 89 T HA 0.733 5.057 4.350 -0.044 0.000 0.283 89 T C 0.232 174.883 174.700 -0.082 0.000 1.009 89 T CA -0.006 62.029 62.100 -0.108 0.000 1.051 89 T CB 1.461 70.284 68.868 -0.076 0.000 0.999 89 T HN 1.544 nan 8.240 nan 0.000 0.474 90 V N -0.095 119.763 119.914 -0.093 0.000 3.040 90 V HA 0.937 5.031 4.120 -0.044 0.000 0.312 90 V C -0.392 175.797 176.094 0.159 0.000 1.115 90 V CA -1.242 61.070 62.300 0.020 0.000 0.998 90 V CB 1.542 33.361 31.823 -0.007 0.000 1.042 90 V HN 0.799 nan 8.190 nan 0.000 0.433 91 V N -0.237 119.797 119.914 0.199 0.000 2.604 91 V HA 0.881 4.975 4.120 -0.044 0.000 0.305 91 V C 0.356 176.301 176.094 -0.249 0.000 1.043 91 V CA 0.118 62.438 62.300 0.032 0.000 0.888 91 V CB 1.082 32.844 31.823 -0.101 0.000 0.995 91 V HN 1.499 nan 8.190 nan 0.000 0.429 92 S N 4.871 120.248 115.700 -0.538 0.000 2.634 92 S HA 0.512 4.956 4.470 -0.044 0.000 0.261 92 S C 0.376 174.522 174.600 -0.756 0.000 1.271 92 S CA -0.746 56.903 58.200 -0.919 0.000 0.985 92 S CB 0.372 63.039 63.200 -0.888 0.000 0.968 92 S HN 0.956 nan 8.310 nan 0.000 0.568 93 R N 0.832 121.009 120.500 -0.539 0.000 2.734 93 R HA 0.211 4.525 4.340 -0.044 0.000 0.266 93 R C -0.081 176.124 176.300 -0.157 0.000 1.044 93 R CA -0.160 55.776 56.100 -0.274 0.000 1.128 93 R CB -0.036 30.232 30.300 -0.053 0.000 1.010 93 R HN 0.658 nan 8.270 nan 0.000 0.461 94 E N 0.345 120.548 120.200 0.006 0.000 2.338 94 E HA 0.292 4.616 4.350 -0.044 0.000 0.272 94 E C -0.655 176.003 176.600 0.098 0.000 1.029 94 E CA -0.365 56.078 56.400 0.072 0.000 0.872 94 E CB 1.223 30.992 29.700 0.115 0.000 1.015 94 E HN 0.609 nan 8.360 nan 0.000 0.417 95 A N 3.874 126.785 122.820 0.152 0.000 2.331 95 A HA 0.488 4.782 4.320 -0.044 0.000 0.320 95 A C -0.476 177.221 177.584 0.188 0.000 1.138 95 A CA -0.678 51.448 52.037 0.148 0.000 0.790 95 A CB 0.601 19.687 19.000 0.143 0.000 1.206 95 A HN 0.590 nan 8.150 nan 0.000 0.470 96 I N 2.691 123.343 120.570 0.137 0.000 2.325 96 I HA 0.185 4.329 4.170 -0.044 0.000 0.291 96 I C -0.540 175.647 176.117 0.117 0.000 1.019 96 I CA -0.534 60.850 61.300 0.141 0.000 1.302 96 I CB 1.421 39.486 38.000 0.107 0.000 1.401 96 I HN 0.561 nan 8.210 nan 0.000 0.485 97 L N 8.559 129.877 121.223 0.159 0.000 2.259 97 L HA 0.451 4.765 4.340 -0.044 0.000 0.288 97 L C -0.333 176.541 176.870 0.006 0.000 1.051 97 L CA 0.148 55.008 54.840 0.033 0.000 0.824 97 L CB -0.053 42.032 42.059 0.042 0.000 1.206 97 L HN 0.476 nan 8.230 nan 0.000 0.429 98 R N 4.032 124.487 120.500 -0.076 0.000 2.832 98 R HA 0.518 4.832 4.340 -0.044 0.000 0.271 98 R C -1.448 174.773 176.300 -0.131 0.000 0.996 98 R CA -0.613 55.481 56.100 -0.009 0.000 0.977 98 R CB 1.751 32.093 30.300 0.070 0.000 1.168 98 R HN 0.448 nan 8.270 nan 0.000 0.482 99 F N -0.587 119.453 119.950 0.150 0.000 2.426 99 F HA 0.396 4.897 4.527 -0.043 0.000 0.348 99 F C 1.031 177.064 175.800 0.387 0.000 1.124 99 F CA -0.661 57.508 58.000 0.282 0.000 1.008 99 F CB 2.076 41.224 39.000 0.247 0.000 1.139 99 F HN 0.528 nan 8.300 nan 0.000 0.452 100 G N 4.270 113.337 108.800 0.446 0.000 2.350 100 G HA2 0.500 4.434 3.960 -0.044 0.000 0.306 100 G HA3 0.500 4.434 3.960 -0.044 0.000 0.306 100 G C -1.220 173.882 174.900 0.337 0.000 1.094 100 G CA -0.268 45.025 45.100 0.321 0.000 0.953 100 G HN 0.543 nan 8.290 nan 0.000 0.420 101 F N 1.326 121.389 119.950 0.189 0.000 2.613 101 F HA 0.847 5.348 4.527 -0.043 0.000 0.314 101 F C -1.464 174.398 175.800 0.104 0.000 1.075 101 F CA -2.041 56.033 58.000 0.123 0.000 0.945 101 F CB 2.280 41.348 39.000 0.115 0.000 1.310 101 F HN 0.404 nan 8.300 nan 0.000 0.467 102 L N 2.899 124.246 121.223 0.206 0.000 2.528 102 L HA 0.416 4.729 4.340 -0.044 0.000 0.267 102 L C -1.174 175.778 176.870 0.137 0.000 0.961 102 L CA -0.343 54.562 54.840 0.109 0.000 0.866 102 L CB 1.863 43.920 42.059 -0.003 0.000 1.248 102 L HN 0.748 nan 8.230 nan 0.000 0.404 103 Q N 2.691 122.581 119.800 0.150 0.000 2.396 103 Q HA 0.376 4.690 4.340 -0.044 0.000 0.221 103 Q C -0.569 175.410 176.000 -0.035 0.000 1.025 103 Q CA -0.406 55.435 55.803 0.063 0.000 0.946 103 Q CB 0.909 29.686 28.738 0.065 0.000 1.224 103 Q HN 0.603 nan 8.270 nan 0.000 0.539 104 E N 0.296 120.471 120.200 -0.041 0.000 2.280 104 E HA 0.287 4.611 4.350 -0.044 0.000 0.264 104 E C -0.398 176.160 176.600 -0.071 0.000 1.064 104 E CA -0.505 55.863 56.400 -0.053 0.000 0.900 104 E CB 0.554 30.233 29.700 -0.034 0.000 1.123 104 E HN 0.285 nan 8.360 nan 0.000 0.418 105 F N 1.264 121.165 119.950 -0.082 0.000 2.535 105 F HA -0.080 4.421 4.527 -0.044 0.000 0.332 105 F C 1.590 177.357 175.800 -0.055 0.000 1.208 105 F CA 0.139 58.100 58.000 -0.066 0.000 1.330 105 F CB 0.411 39.349 39.000 -0.104 0.000 1.167 105 F HN 0.280 nan 8.300 nan 0.000 0.597 106 S N 1.246 117.052 115.700 0.176 0.000 2.562 106 S HA 0.118 4.562 4.470 -0.044 0.000 0.281 106 S C 0.526 175.171 174.600 0.075 0.000 1.333 106 S CA -0.740 57.516 58.200 0.093 0.000 1.052 106 S CB 0.776 64.026 63.200 0.083 0.000 0.884 106 S HN 0.685 nan 8.310 nan 0.000 0.506 107 K N 0.573 120.996 120.400 0.039 0.000 2.555 107 K HA 0.004 4.298 4.320 -0.044 0.000 0.193 107 K C 0.442 177.059 176.600 0.030 0.000 1.032 107 K CA 0.425 56.725 56.287 0.022 0.000 1.004 107 K CB -0.073 32.431 32.500 0.007 0.000 0.804 107 K HN 0.753 nan 8.250 nan 0.000 0.496 108 E N 2.397 122.621 120.200 0.040 0.000 2.344 108 E HA -0.010 4.314 4.350 -0.044 0.000 0.270 108 E C -0.790 175.840 176.600 0.050 0.000 1.021 108 E CA -0.007 56.418 56.400 0.042 0.000 0.887 108 E CB 0.480 30.207 29.700 0.044 0.000 0.997 108 E HN 0.027 nan 8.360 nan 0.000 0.429 109 E N 3.155 123.383 120.200 0.047 0.000 2.418 109 E HA 0.074 4.398 4.350 -0.044 0.000 0.261 109 E C -0.116 176.520 176.600 0.060 0.000 1.070 109 E CA -0.333 56.100 56.400 0.054 0.000 0.931 109 E CB 0.563 30.295 29.700 0.053 0.000 0.954 109 E HN 0.364 nan 8.360 nan 0.000 0.439 110 R N 1.912 122.453 120.500 0.067 0.000 2.582 110 R HA 0.127 4.441 4.340 -0.044 0.000 0.271 110 R C -0.382 175.964 176.300 0.076 0.000 1.078 110 R CA -0.253 55.892 56.100 0.076 0.000 1.127 110 R CB 0.142 30.493 30.300 0.085 0.000 1.038 110 R HN 0.508 nan 8.270 nan 0.000 0.500 111 D N 4.061 124.506 120.400 0.076 0.000 2.425 111 D HA 0.082 4.696 4.640 -0.044 0.000 0.247 111 D C -1.781 174.560 176.300 0.068 0.000 1.147 111 D CA -0.755 53.285 54.000 0.067 0.000 0.879 111 D CB 0.566 41.405 40.800 0.064 0.000 1.179 111 D HN 0.169 nan 8.370 nan 0.000 0.456 112 P HA 0.006 nan 4.420 nan 0.000 0.265 112 P C -0.454 176.872 177.300 0.044 0.000 1.193 112 P CA -0.172 62.960 63.100 0.053 0.000 0.765 112 P CB 0.744 32.466 31.700 0.037 0.000 0.823 113 V N 4.170 124.109 119.914 0.042 0.000 2.305 113 V HA 0.256 4.350 4.120 -0.044 0.000 0.275 113 V C 0.466 176.561 176.094 0.001 0.000 1.020 113 V CA -0.503 61.810 62.300 0.022 0.000 0.811 113 V CB 0.774 32.603 31.823 0.011 0.000 1.031 113 V HN 0.502 nan 8.190 nan 0.000 0.439 114 K N 3.528 123.920 120.400 -0.015 0.000 2.185 114 K HA 0.835 5.129 4.320 -0.044 0.000 0.269 114 K C -0.100 176.445 176.600 -0.091 0.000 0.987 114 K CA -0.089 56.159 56.287 -0.065 0.000 0.865 114 K CB 1.639 34.086 32.500 -0.090 0.000 1.090 114 K HN 0.731 nan 8.250 nan 0.000 0.450 115 A N 3.233 125.970 122.820 -0.139 0.000 2.686 115 A HA 0.583 4.876 4.320 -0.044 0.000 0.263 115 A C -1.403 175.918 177.584 -0.438 0.000 1.264 115 A CA -0.651 51.297 52.037 -0.148 0.000 0.799 115 A CB 0.515 19.550 19.000 0.059 0.000 1.363 115 A HN 0.832 nan 8.150 nan 0.000 0.507 116 H N -0.136 118.681 119.070 -0.422 0.000 2.670 116 H HA 0.529 5.059 4.556 -0.044 0.000 0.361 116 H C -0.533 174.698 175.328 -0.161 0.000 1.169 116 H CA -0.505 55.257 56.048 -0.477 0.000 1.198 116 H CB 1.102 30.213 29.762 -1.085 0.000 1.700 116 H HN 0.694 nan 8.280 nan 0.000 0.542 117 E N 0.583 120.794 120.200 0.018 0.000 2.324 117 E HA 0.244 4.568 4.350 -0.044 0.000 0.271 117 E C 0.552 177.245 176.600 0.155 0.000 1.028 117 E CA 0.830 57.273 56.400 0.073 0.000 0.890 117 E CB 0.191 29.918 29.700 0.044 0.000 1.004 117 E HN 0.915 nan 8.360 nan 0.000 0.431 118 G N 4.066 112.973 108.800 0.179 0.000 2.317 118 G HA2 -0.271 3.663 3.960 -0.044 0.000 0.227 118 G HA3 -0.271 3.663 3.960 -0.044 0.000 0.227 118 G C -0.331 174.769 174.900 0.334 0.000 1.042 118 G CA -0.054 45.188 45.100 0.236 0.000 0.623 118 G HN 0.541 nan 8.290 nan 0.000 0.509 119 W N 2.192 123.521 121.300 0.048 0.000 2.170 119 W HA 0.518 5.152 4.660 -0.043 0.000 0.342 119 W C 1.193 177.573 176.519 -0.232 0.000 1.294 119 W CA 0.740 58.014 57.345 -0.117 0.000 1.246 119 W CB 0.248 29.644 29.460 -0.107 0.000 1.156 119 W HN 0.589 nan 8.180 nan 0.000 0.572 120 G N 1.310 109.877 108.800 -0.388 0.000 2.415 120 G HA2 0.456 4.390 3.960 -0.044 0.000 0.269 120 G HA3 0.456 4.390 3.960 -0.044 0.000 0.269 120 G C -1.447 172.846 174.900 -1.012 0.000 1.209 120 G CA -0.493 44.146 45.100 -0.768 0.000 0.835 120 G HN 0.464 nan 8.290 nan 0.000 0.534 121 V N 4.108 123.748 119.914 -0.457 0.000 2.808 121 V HA 0.682 4.776 4.120 -0.044 0.000 0.308 121 V C -0.573 175.628 176.094 0.178 0.000 1.099 121 V CA -1.106 61.116 62.300 -0.130 0.000 0.920 121 V CB 2.033 33.822 31.823 -0.057 0.000 1.014 121 V HN 0.859 nan 8.190 nan 0.000 0.425 122 M N 6.953 126.660 119.600 0.178 0.000 2.268 122 M HA 0.613 5.067 4.480 -0.044 0.000 0.344 122 M C -2.094 174.073 176.300 -0.222 0.000 1.106 122 M CA -0.593 54.623 55.300 -0.139 0.000 1.010 122 M CB 1.522 33.972 32.600 -0.250 0.000 1.649 122 M HN 0.638 nan 8.290 nan 0.000 0.443 123 L N 7.792 128.779 121.223 -0.394 0.000 2.305 123 L HA 0.547 4.861 4.340 -0.044 0.000 0.284 123 L C -2.151 174.617 176.870 -0.169 0.000 1.013 123 L CA -1.735 52.903 54.840 -0.337 0.000 0.819 123 L CB 1.620 43.292 42.059 -0.644 0.000 1.227 123 L HN 0.512 nan 8.230 nan 0.000 0.417 124 P HA 0.061 nan 4.420 nan 0.000 0.280 124 P C 0.261 177.787 177.300 0.377 0.000 1.244 124 P CA -0.427 62.763 63.100 0.150 0.000 0.784 124 P CB 1.801 33.565 31.700 0.106 0.000 0.913 125 c N 3.319 122.147 118.600 0.379 0.000 2.508 125 c HA -0.012 4.532 4.570 -0.044 0.000 0.280 125 c C 0.903 175.158 174.090 0.276 0.000 1.262 125 c CA 0.841 57.353 56.329 0.305 0.000 1.706 125 c CB -1.823 40.791 42.510 0.173 0.000 2.078 125 c HN 0.749 nan 8.230 nan 0.000 0.480 126 N N 0.244 119.062 118.700 0.198 0.000 2.608 126 N HA -0.105 4.609 4.740 -0.044 0.000 0.273 126 N C -2.647 172.971 175.510 0.179 0.000 1.133 126 N CA 0.705 53.857 53.050 0.170 0.000 0.726 126 N CB -0.431 38.154 38.487 0.163 0.000 0.890 126 N HN 0.547 nan 8.380 nan 0.000 0.548 127 P HA 0.421 nan 4.420 nan 0.000 0.278 127 P C -2.401 174.720 177.300 -0.299 0.000 1.258 127 P CA -1.066 61.892 63.100 -0.236 0.000 0.811 127 P CB 0.340 32.005 31.700 -0.058 0.000 1.063 128 P HA 0.109 nan 4.420 nan 0.000 0.271 128 P C -0.376 176.941 177.300 0.028 0.000 1.233 128 P CA -0.193 62.751 63.100 -0.260 0.000 0.789 128 P CB 0.135 31.619 31.700 -0.360 0.000 0.951 129 A N 2.159 125.063 122.820 0.141 0.000 2.511 129 A HA 0.312 4.606 4.320 -0.044 0.000 0.242 129 A C 0.592 178.401 177.584 0.375 0.000 1.069 129 A CA 0.274 52.504 52.037 0.322 0.000 0.763 129 A CB -0.640 18.574 19.000 0.356 0.000 1.001 129 A HN 0.872 nan 8.150 nan 0.000 0.498 130 H N -0.134 118.911 119.070 -0.042 0.000 3.046 130 H HA 0.659 5.189 4.556 -0.044 0.000 0.361 130 H C -2.204 172.673 175.328 -0.752 0.000 1.235 130 H CA -0.817 54.922 56.048 -0.514 0.000 1.146 130 H CB 1.084 30.705 29.762 -0.235 0.000 1.859 130 H HN 0.696 nan 8.280 nan 0.000 0.548 131 Y N 2.038 121.707 120.300 -1.051 0.000 2.424 131 Y HA 0.328 4.852 4.550 -0.044 0.000 0.323 131 Y C -3.025 172.706 175.900 -0.281 0.000 1.174 131 Y CA -1.246 56.504 58.100 -0.584 0.000 1.060 131 Y CB 2.409 40.567 38.460 -0.504 0.000 1.314 131 Y HN 0.541 nan 8.280 nan 0.000 0.439 132 P HA 0.349 nan 4.420 nan 0.000 0.332 132 P C 0.011 177.148 177.300 -0.272 0.000 1.298 132 P CA -0.203 62.353 63.100 -0.907 0.000 0.755 132 P CB 0.641 31.841 31.700 -0.832 0.000 1.465 133 G N -0.746 107.949 108.800 -0.176 0.000 2.670 133 G HA2 0.311 4.245 3.960 -0.044 0.000 0.233 133 G HA3 0.311 4.245 3.960 -0.044 0.000 0.233 133 G C -0.365 174.504 174.900 -0.053 0.000 1.251 133 G CA -0.145 44.964 45.100 0.016 0.000 0.849 133 G HN 0.366 nan 8.290 nan 0.000 0.588 134 L N 0.130 121.272 121.223 -0.134 0.000 2.323 134 L HA 0.483 4.796 4.340 -0.044 0.000 0.265 134 L C 0.463 177.078 176.870 -0.426 0.000 1.012 134 L CA -0.941 53.680 54.840 -0.364 0.000 0.820 134 L CB 2.062 43.693 42.059 -0.714 0.000 1.334 134 L HN 0.422 nan 8.230 nan 0.000 0.427 135 S N -0.396 115.098 115.700 -0.344 0.000 2.601 135 S HA 0.572 5.016 4.470 -0.044 0.000 0.271 135 S C -1.221 173.074 174.600 -0.507 0.000 1.305 135 S CA -0.191 57.864 58.200 -0.242 0.000 1.022 135 S CB 0.485 63.682 63.200 -0.005 0.000 0.940 135 S HN 0.283 nan 8.310 nan 0.000 0.525 136 Y N 1.249 121.561 120.300 0.020 0.000 2.373 136 Y HA 0.544 5.068 4.550 -0.044 0.000 0.336 136 Y C 0.340 176.275 175.900 0.059 0.000 0.979 136 Y CA -1.009 57.110 58.100 0.031 0.000 1.080 136 Y CB 1.273 39.761 38.460 0.048 0.000 1.190 136 Y HN 0.360 nan 8.280 nan 0.000 0.446 137 R N 1.411 122.040 120.500 0.216 0.000 2.854 137 R HA 0.436 4.750 4.340 -0.044 0.000 0.271 137 R C -1.657 174.795 176.300 0.253 0.000 0.994 137 R CA -1.158 55.103 56.100 0.269 0.000 0.945 137 R CB 1.991 32.462 30.300 0.286 0.000 1.194 137 R HN 0.732 nan 8.270 nan 0.000 0.476 138 W N 0.921 122.341 121.300 0.199 0.000 2.719 138 W HA 0.612 5.246 4.660 -0.044 0.000 0.352 138 W C -0.437 176.139 176.519 0.095 0.000 1.085 138 W CA -0.466 56.956 57.345 0.128 0.000 1.187 138 W CB 1.263 30.790 29.460 0.112 0.000 1.417 138 W HN 0.211 nan 8.180 nan 0.000 0.557 139 L N 3.154 124.512 121.223 0.225 0.000 2.385 139 L HA 0.443 4.757 4.340 -0.044 0.000 0.273 139 L C -0.893 176.069 176.870 0.154 0.000 0.990 139 L CA -1.138 53.715 54.840 0.022 0.000 0.821 139 L CB 1.476 43.416 42.059 -0.199 0.000 1.279 139 L HN 0.136 nan 8.230 nan 0.000 0.412 140 L N 4.860 126.104 121.223 0.034 0.000 2.260 140 L HA 0.421 4.735 4.340 -0.044 0.000 0.289 140 L C 0.611 177.447 176.870 -0.057 0.000 1.057 140 L CA 0.609 55.395 54.840 -0.090 0.000 0.811 140 L CB 0.024 41.999 42.059 -0.141 0.000 1.184 140 L HN 0.707 nan 8.230 nan 0.000 0.429 141 N N 1.675 120.342 118.700 -0.056 0.000 1.861 141 N HA -0.302 4.412 4.740 -0.044 0.000 0.216 141 N C -0.138 174.973 175.510 -0.665 0.000 0.784 141 N CA 2.265 55.105 53.050 -0.350 0.000 4.053 141 N CB -0.763 37.568 38.487 -0.259 0.000 0.716 141 N HN 0.885 nan 8.380 nan 0.000 0.274 142 E N -1.273 118.776 120.200 -0.251 0.000 2.446 142 E HA 0.634 4.958 4.350 -0.044 0.000 0.269 142 E C -1.252 175.331 176.600 -0.029 0.000 0.977 142 E CA -0.959 55.339 56.400 -0.169 0.000 0.854 142 E CB 1.436 31.041 29.700 -0.159 0.000 1.545 142 E HN 0.029 nan 8.360 nan 0.000 0.448 143 F N 1.400 121.223 119.950 -0.213 0.000 2.495 143 F HA 0.518 5.019 4.527 -0.044 0.000 0.327 143 F C -2.285 173.374 175.800 -0.235 0.000 1.103 143 F CA -2.300 55.491 58.000 -0.348 0.000 0.949 143 F CB 1.936 40.676 39.000 -0.434 0.000 1.142 143 F HN 0.275 nan 8.300 nan 0.000 0.457 144 P HA 0.251 nan 4.420 nan 0.000 0.213 144 P C -1.375 175.399 177.300 -0.877 0.000 1.861 144 P CA -0.282 61.922 63.100 -1.492 0.000 1.076 144 P CB 0.035 30.813 31.700 -1.537 0.000 1.867 145 N N 1.697 120.028 118.700 -0.614 0.000 2.868 145 N HA 0.192 4.906 4.740 -0.044 0.000 0.252 145 N C -0.771 174.560 175.510 -0.299 0.000 1.130 145 N CA -0.359 52.491 53.050 -0.334 0.000 1.026 145 N CB -0.479 37.889 38.487 -0.199 0.000 1.335 145 N HN 0.052 nan 8.380 nan 0.000 0.516 146 F N 2.269 122.152 119.950 -0.113 0.000 2.418 146 F HA 0.260 4.761 4.527 -0.043 0.000 0.341 146 F C 1.087 176.870 175.800 -0.028 0.000 1.120 146 F CA -0.679 57.286 58.000 -0.059 0.000 1.232 146 F CB 0.648 39.606 39.000 -0.071 0.000 1.175 146 F HN 0.152 nan 8.300 nan 0.000 0.569 147 I N 4.111 124.815 120.570 0.225 0.000 2.471 147 I HA 0.149 4.292 4.170 -0.044 0.000 0.286 147 I C -2.137 174.020 176.117 0.067 0.000 1.079 147 I CA -1.889 59.456 61.300 0.075 0.000 1.398 147 I CB 0.002 38.027 38.000 0.041 0.000 1.403 147 I HN 0.274 nan 8.210 nan 0.000 0.530 148 P HA 0.249 nan 4.420 nan 0.000 0.285 148 P C -0.448 176.894 177.300 0.070 0.000 1.259 148 P CA -0.398 62.728 63.100 0.043 0.000 0.794 148 P CB 0.574 32.306 31.700 0.054 0.000 0.940 149 T N 2.867 117.466 114.554 0.075 0.000 2.738 149 T HA 0.139 4.463 4.350 -0.044 0.000 0.293 149 T C 0.671 175.461 174.700 0.151 0.000 0.913 149 T CA 0.214 62.384 62.100 0.116 0.000 1.103 149 T CB -0.031 68.875 68.868 0.064 0.000 0.880 149 T HN 0.551 nan 8.240 nan 0.000 0.526 150 D N 1.764 122.293 120.400 0.213 0.000 2.399 150 D HA 0.188 4.802 4.640 -0.044 0.000 0.269 150 D C 1.351 177.781 176.300 0.216 0.000 1.105 150 D CA 0.506 54.624 54.000 0.196 0.000 0.844 150 D CB 0.212 41.129 40.800 0.195 0.000 1.372 150 D HN 0.741 nan 8.370 nan 0.000 0.517 151 G N 0.953 109.922 108.800 0.283 0.000 2.705 151 G HA2 -0.209 3.725 3.960 -0.044 0.000 0.193 151 G HA3 -0.209 3.725 3.960 -0.044 0.000 0.193 151 G C 1.324 176.441 174.900 0.362 0.000 1.015 151 G CA -0.068 45.233 45.100 0.336 0.000 0.743 151 G HN 0.202 nan 8.290 nan 0.000 0.476 152 R N 0.339 120.964 120.500 0.208 0.000 2.276 152 R HA 0.198 4.512 4.340 -0.044 0.000 0.196 152 R C -0.040 176.175 176.300 -0.142 0.000 0.961 152 R CA 0.446 56.568 56.100 0.036 0.000 1.024 152 R CB 0.123 30.337 30.300 -0.143 0.000 0.940 152 R HN 0.462 nan 8.270 nan 0.000 0.480 153 H N -1.103 118.108 119.070 0.235 0.000 2.717 153 H HA 0.306 4.835 4.556 -0.044 0.000 0.366 153 H C -1.546 173.710 175.328 -0.120 0.000 1.132 153 H CA -0.728 55.360 56.048 0.067 0.000 1.180 153 H CB 2.021 31.822 29.762 0.064 0.000 1.678 153 H HN -0.114 nan 8.280 nan 0.000 0.537 154 F N 1.751 121.469 119.950 -0.386 0.000 2.605 154 F HA 0.344 4.844 4.527 -0.044 0.000 0.320 154 F C -1.727 173.981 175.800 -0.155 0.000 1.159 154 F CA -0.585 57.106 58.000 -0.515 0.000 0.999 154 F CB 1.235 39.363 39.000 -1.453 0.000 1.258 154 F HN 0.198 nan 8.300 nan 0.000 0.464 155 V N 4.961 124.438 119.914 -0.728 0.000 2.370 155 V HA 0.389 4.483 4.120 -0.044 0.000 0.283 155 V C 0.143 175.758 176.094 -0.798 0.000 1.023 155 V CA -0.725 61.323 62.300 -0.420 0.000 0.857 155 V CB 1.259 33.063 31.823 -0.031 0.000 0.985 155 V HN 0.832 nan 8.190 nan 0.000 0.443 156 S N 3.757 119.270 115.700 -0.312 0.000 2.572 156 S HA 0.128 4.572 4.470 -0.044 0.000 0.279 156 S C 0.741 175.317 174.600 -0.039 0.000 1.341 156 S CA -0.259 57.896 58.200 -0.075 0.000 1.043 156 S CB 0.891 64.236 63.200 0.242 0.000 0.887 156 S HN 0.700 nan 8.310 nan 0.000 0.516 157 Q N 2.924 122.759 119.800 0.058 0.000 2.247 157 Q HA 0.167 4.481 4.340 -0.044 0.000 0.204 157 Q C 1.287 177.400 176.000 0.190 0.000 0.872 157 Q CA 0.239 56.153 55.803 0.185 0.000 0.951 157 Q CB 0.168 28.994 28.738 0.146 0.000 1.099 157 Q HN 0.751 nan 8.270 nan 0.000 0.501 158 T N 0.007 114.623 114.554 0.103 0.000 3.115 158 T HA -0.048 4.276 4.350 -0.044 0.000 0.235 158 T C 1.833 176.523 174.700 -0.017 0.000 0.999 158 T CA 1.691 63.851 62.100 0.100 0.000 1.276 158 T CB -0.114 68.827 68.868 0.122 0.000 0.967 158 T HN 0.454 nan 8.240 nan 0.000 0.420 159 T N -0.763 113.762 114.554 -0.049 0.000 3.014 159 T HA 0.304 4.627 4.350 -0.044 0.000 0.263 159 T C 1.859 176.321 174.700 -0.397 0.000 1.078 159 T CA 1.050 63.084 62.100 -0.109 0.000 1.135 159 T CB -0.426 68.462 68.868 0.034 0.000 0.895 159 T HN 0.656 nan 8.240 nan 0.000 0.480 160 G N 1.880 110.354 108.800 -0.543 0.000 2.148 160 G HA2 -0.248 3.686 3.960 -0.044 0.000 0.254 160 G HA3 -0.248 3.686 3.960 -0.044 0.000 0.254 160 G C -0.160 174.775 174.900 0.058 0.000 0.981 160 G CA -0.094 44.584 45.100 -0.703 0.000 0.670 160 G HN 0.623 nan 8.290 nan 0.000 0.528 161 N N 0.013 118.772 118.700 0.097 0.000 2.513 161 N HA 0.429 5.143 4.740 -0.044 0.000 0.268 161 N C 0.269 175.750 175.510 -0.048 0.000 1.180 161 N CA -0.370 52.737 53.050 0.095 0.000 0.948 161 N CB 1.418 39.851 38.487 -0.089 0.000 1.083 161 N HN 0.337 nan 8.380 nan 0.000 0.455 162 L N 2.972 123.918 121.223 -0.462 0.000 2.371 162 L HA 0.326 4.640 4.340 -0.044 0.000 0.272 162 L C -1.206 175.343 176.870 -0.536 0.000 1.124 162 L CA -0.115 54.304 54.840 -0.701 0.000 0.816 162 L CB 0.023 41.168 42.059 -1.522 0.000 1.129 162 L HN 0.391 nan 8.230 nan 0.000 0.448 163 Y N 4.936 125.141 120.300 -0.159 0.000 2.391 163 Y HA 0.606 5.130 4.550 -0.043 0.000 0.341 163 Y C -0.509 175.450 175.900 0.099 0.000 0.965 163 Y CA -0.528 57.602 58.100 0.049 0.000 1.067 163 Y CB 1.634 40.153 38.460 0.097 0.000 1.199 163 Y HN 0.399 nan 8.280 nan 0.000 0.450 164 I N 2.004 122.786 120.570 0.354 0.000 2.433 164 I HA 0.452 4.596 4.170 -0.044 0.000 0.292 164 I C 0.747 177.139 176.117 0.458 0.000 1.001 164 I CA -0.240 61.228 61.300 0.279 0.000 1.119 164 I CB 2.175 40.218 38.000 0.070 0.000 1.289 164 I HN 0.833 nan 8.210 nan 0.000 0.438 165 A N 5.780 128.871 122.820 0.451 0.000 2.016 165 A HA 0.155 4.449 4.320 -0.044 0.000 0.217 165 A C 1.082 178.762 177.584 0.160 0.000 1.162 165 A CA 0.913 53.156 52.037 0.344 0.000 0.662 165 A CB 0.053 19.124 19.000 0.119 0.000 0.812 165 A HN 0.705 nan 8.150 nan 0.000 0.450 166 R N 0.028 120.593 120.500 0.108 0.000 2.515 166 R HA 0.353 4.666 4.340 -0.044 0.000 0.278 166 R C -1.180 175.158 176.300 0.063 0.000 1.107 166 R CA 0.084 56.234 56.100 0.084 0.000 0.945 166 R CB 1.112 31.464 30.300 0.086 0.000 1.219 166 R HN 0.223 nan 8.270 nan 0.000 0.434 167 T N 0.996 115.597 114.554 0.079 0.000 2.899 167 T HA 0.497 4.821 4.350 -0.044 0.000 0.284 167 T C 0.018 174.766 174.700 0.079 0.000 1.004 167 T CA -0.748 61.396 62.100 0.074 0.000 1.043 167 T CB 1.161 70.071 68.868 0.070 0.000 1.013 167 T HN 0.531 nan 8.240 nan 0.000 0.518 168 N N -0.464 118.286 118.700 0.083 0.000 3.294 168 N HA 0.578 5.292 4.740 -0.044 0.000 0.355 168 N C 0.980 176.534 175.510 0.072 0.000 1.497 168 N CA -0.597 52.500 53.050 0.078 0.000 0.707 168 N CB 1.098 39.638 38.487 0.087 0.000 1.732 168 N HN 0.688 nan 8.380 nan 0.000 0.640 169 A N -0.174 122.684 122.820 0.065 0.000 2.132 169 A HA 0.009 4.303 4.320 -0.044 0.000 0.213 169 A C 1.703 179.327 177.584 0.067 0.000 1.154 169 A CA 1.068 53.138 52.037 0.056 0.000 0.753 169 A CB -0.457 18.568 19.000 0.041 0.000 0.826 169 A HN 0.583 nan 8.150 nan 0.000 0.469 170 S N -0.263 115.489 115.700 0.086 0.000 2.470 170 S HA -0.047 4.396 4.470 -0.044 0.000 0.225 170 S C 0.709 175.392 174.600 0.137 0.000 1.006 170 S CA 0.810 59.069 58.200 0.099 0.000 0.934 170 S CB -0.185 63.080 63.200 0.107 0.000 0.778 170 S HN 0.429 nan 8.310 nan 0.000 0.517 171 D N 1.025 121.528 120.400 0.172 0.000 2.340 171 D HA 0.210 4.824 4.640 -0.044 0.000 0.220 171 D C -0.049 176.416 176.300 0.275 0.000 1.039 171 D CA 0.036 54.195 54.000 0.266 0.000 0.866 171 D CB -0.080 40.870 40.800 0.250 0.000 0.913 171 D HN 0.339 nan 8.370 nan 0.000 0.523 172 L N 0.712 122.030 121.223 0.158 0.000 2.361 172 L HA 0.431 4.745 4.340 -0.044 0.000 0.278 172 L C 0.788 177.700 176.870 0.071 0.000 1.113 172 L CA 0.619 55.532 54.840 0.122 0.000 0.849 172 L CB 0.611 42.710 42.059 0.066 0.000 1.155 172 L HN 0.098 nan 8.230 nan 0.000 0.452 173 G N 3.168 112.012 108.800 0.073 0.000 2.344 173 G HA2 0.097 4.031 3.960 -0.044 0.000 0.282 173 G HA3 0.097 4.031 3.960 -0.044 0.000 0.282 173 G C -1.792 173.067 174.900 -0.067 0.000 1.281 173 G CA -0.892 44.169 45.100 -0.065 0.000 0.877 173 G HN 0.406 nan 8.290 nan 0.000 0.494 174 N N -0.528 118.074 118.700 -0.165 0.000 2.361 174 N HA 0.726 5.439 4.740 -0.044 0.000 0.302 174 N C -1.625 173.914 175.510 0.048 0.000 1.074 174 N CA -0.296 52.781 53.050 0.046 0.000 0.850 174 N CB 1.504 40.061 38.487 0.118 0.000 1.228 174 N HN 0.443 nan 8.380 nan 0.000 0.491 175 Y N -0.567 119.972 120.300 0.399 0.000 2.446 175 Y HA 0.554 5.078 4.550 -0.043 0.000 0.345 175 Y C 0.304 176.282 175.900 0.131 0.000 0.984 175 Y CA -0.733 57.587 58.100 0.366 0.000 1.058 175 Y CB 2.116 40.764 38.460 0.315 0.000 1.220 175 Y HN 0.413 nan 8.280 nan 0.000 0.455 176 S N 1.765 117.460 115.700 -0.008 0.000 2.547 176 S HA 0.461 4.905 4.470 -0.044 0.000 0.281 176 S C -1.387 172.703 174.600 -0.850 0.000 1.118 176 S CA -0.641 57.149 58.200 -0.683 0.000 0.947 176 S CB 1.042 63.310 63.200 -1.554 0.000 1.053 176 S HN 0.875 nan 8.310 nan 0.000 0.482 177 c N 5.691 123.464 118.600 -1.378 0.000 2.347 177 c HA 0.700 5.244 4.570 -0.044 0.000 0.353 177 c C -0.070 173.621 174.090 -0.665 0.000 1.273 177 c CA -0.582 54.810 56.329 -1.562 0.000 1.861 177 c CB -0.924 40.755 42.510 -1.385 0.000 2.420 177 c HN 0.861 nan 8.230 nan 0.000 0.542 178 L N 6.945 127.966 121.223 -0.336 0.000 2.276 178 L HA 0.686 5.000 4.340 -0.044 0.000 0.286 178 L C 0.218 177.144 176.870 0.093 0.000 1.024 178 L CA 0.195 55.050 54.840 0.026 0.000 0.826 178 L CB 0.908 43.030 42.059 0.106 0.000 1.211 178 L HN 0.828 nan 8.230 nan 0.000 0.422 179 A N 3.454 126.368 122.820 0.157 0.000 2.290 179 A HA 0.777 5.071 4.320 -0.044 0.000 0.310 179 A C -0.264 177.257 177.584 -0.106 0.000 1.202 179 A CA -0.349 51.645 52.037 -0.071 0.000 0.837 179 A CB 0.689 19.645 19.000 -0.073 0.000 1.139 179 A HN 0.655 nan 8.150 nan 0.000 0.509 180 T N 1.616 116.038 114.554 -0.220 0.000 2.841 180 T HA 0.474 4.798 4.350 -0.044 0.000 0.285 180 T C -0.246 174.317 174.700 -0.228 0.000 0.991 180 T CA -0.278 61.714 62.100 -0.181 0.000 0.966 180 T CB 1.377 70.166 68.868 -0.132 0.000 0.962 180 T HN 0.646 nan 8.240 nan 0.000 0.438 181 S N 2.256 117.820 115.700 -0.226 0.000 2.442 181 S HA 0.432 4.876 4.470 -0.044 0.000 0.297 181 S C -1.011 173.438 174.600 -0.251 0.000 1.131 181 S CA -0.665 57.430 58.200 -0.175 0.000 1.092 181 S CB 0.043 63.167 63.200 -0.127 0.000 0.998 181 S HN 0.672 nan 8.310 nan 0.000 0.478 182 H N 4.501 123.516 119.070 -0.092 0.000 2.556 182 H HA 0.536 5.066 4.556 -0.043 0.000 0.310 182 H C 0.429 175.719 175.328 -0.062 0.000 1.057 182 H CA -0.414 55.592 56.048 -0.070 0.000 1.264 182 H CB 0.944 30.660 29.762 -0.076 0.000 1.404 182 H HN 0.709 nan 8.280 nan 0.000 0.462 183 M N 0.465 120.088 119.600 0.038 0.000 2.791 183 M HA 0.489 4.943 4.480 -0.044 0.000 0.286 183 M C -0.196 176.137 176.300 0.055 0.000 1.238 183 M CA -0.788 54.534 55.300 0.037 0.000 0.762 183 M CB 1.692 34.305 32.600 0.022 0.000 1.758 183 M HN 0.203 nan 8.290 nan 0.000 0.447 184 D N 0.567 121.025 120.400 0.096 0.000 2.133 184 D HA -0.077 4.536 4.640 -0.044 0.000 0.195 184 D C 0.540 176.886 176.300 0.076 0.000 0.997 184 D CA 2.407 56.490 54.000 0.138 0.000 0.840 184 D CB -0.151 40.827 40.800 0.297 0.000 0.947 184 D HN 0.530 nan 8.370 nan 0.000 0.452 185 F N -0.818 119.111 119.950 -0.035 0.000 2.791 185 F HA 0.276 4.776 4.527 -0.044 0.000 0.316 185 F C -0.267 175.510 175.800 -0.039 0.000 1.134 185 F CA -0.405 57.574 58.000 -0.036 0.000 1.222 185 F CB 0.886 39.858 39.000 -0.047 0.000 1.034 185 F HN -0.219 nan 8.300 nan 0.000 0.516 186 S N -0.949 114.798 115.700 0.079 0.000 2.582 186 S HA 0.423 4.867 4.470 -0.044 0.000 0.287 186 S C -0.783 173.798 174.600 -0.032 0.000 1.146 186 S CA -0.788 57.426 58.200 0.023 0.000 0.941 186 S CB 1.079 64.295 63.200 0.027 0.000 1.115 186 S HN -0.069 nan 8.310 nan 0.000 0.458 187 T N 2.381 116.891 114.554 -0.073 0.000 2.907 187 T HA 0.702 5.026 4.350 -0.044 0.000 0.284 187 T C -0.528 174.095 174.700 -0.128 0.000 1.004 187 T CA -0.802 61.192 62.100 -0.177 0.000 1.063 187 T CB 1.326 70.054 68.868 -0.232 0.000 0.992 187 T HN 0.777 nan 8.240 nan 0.000 0.483 188 K N 1.396 121.702 120.400 -0.156 0.000 2.565 188 K HA 0.463 4.757 4.320 -0.044 0.000 0.249 188 K C -1.327 175.219 176.600 -0.090 0.000 0.958 188 K CA -0.500 55.733 56.287 -0.090 0.000 0.806 188 K CB 1.322 33.787 32.500 -0.059 0.000 1.194 188 K HN 0.595 nan 8.250 nan 0.000 0.434 189 S N 2.577 118.259 115.700 -0.030 0.000 2.437 189 S HA 0.445 4.889 4.470 -0.044 0.000 0.305 189 S C -0.678 173.964 174.600 0.070 0.000 1.109 189 S CA -0.809 57.410 58.200 0.030 0.000 1.099 189 S CB 1.309 64.576 63.200 0.112 0.000 1.004 189 S HN 0.456 nan 8.310 nan 0.000 0.475 190 V N 1.590 121.561 119.914 0.095 0.000 2.680 190 V HA 0.953 5.047 4.120 -0.044 0.000 0.309 190 V C -0.799 175.487 176.094 0.319 0.000 1.052 190 V CA -1.102 61.271 62.300 0.123 0.000 0.908 190 V CB 0.935 32.792 31.823 0.055 0.000 1.001 190 V HN 0.782 nan 8.190 nan 0.000 0.431 191 F N 1.670 121.660 119.950 0.067 0.000 2.620 191 F HA 0.948 5.449 4.527 -0.044 0.000 0.320 191 F C 0.124 175.663 175.800 -0.436 0.000 1.069 191 F CA -0.465 57.424 58.000 -0.184 0.000 0.953 191 F CB 1.403 40.249 39.000 -0.256 0.000 1.322 191 F HN 0.792 nan 8.300 nan 0.000 0.479 192 S N 0.836 115.968 115.700 -0.947 0.000 2.707 192 S HA 0.472 4.916 4.470 -0.044 0.000 0.276 192 S C -0.323 173.979 174.600 -0.497 0.000 1.179 192 S CA -0.984 56.589 58.200 -1.045 0.000 0.992 192 S CB 0.921 63.209 63.200 -1.520 0.000 1.030 192 S HN 0.670 nan 8.310 nan 0.000 0.554 193 K N 0.250 120.481 120.400 -0.280 0.000 2.380 193 K HA 0.177 4.471 4.320 -0.044 0.000 0.267 193 K C -0.859 175.674 176.600 -0.112 0.000 0.990 193 K CA 0.299 56.544 56.287 -0.070 0.000 0.946 193 K CB -0.035 32.471 32.500 0.009 0.000 0.937 193 K HN 0.607 nan 8.250 nan 0.000 0.491 194 F N 1.118 121.080 119.950 0.019 0.000 2.413 194 F HA 0.176 4.677 4.527 -0.043 0.000 0.359 194 F C 0.959 176.812 175.800 0.087 0.000 1.122 194 F CA -0.369 57.666 58.000 0.059 0.000 1.160 194 F CB 0.606 39.632 39.000 0.043 0.000 1.146 194 F HN 0.421 nan 8.300 nan 0.000 0.514 195 A N 3.936 126.901 122.820 0.241 0.000 2.401 195 A HA 0.298 4.592 4.320 -0.044 0.000 0.259 195 A C -0.056 177.688 177.584 0.267 0.000 1.103 195 A CA -0.509 51.663 52.037 0.226 0.000 0.789 195 A CB 0.325 19.460 19.000 0.224 0.000 1.035 195 A HN 0.749 nan 8.150 nan 0.000 0.491 196 Q N 1.500 121.413 119.800 0.189 0.000 2.296 196 Q HA 0.480 4.794 4.340 -0.044 0.000 0.257 196 Q C -1.112 174.984 176.000 0.159 0.000 0.942 196 Q CA -0.407 55.498 55.803 0.170 0.000 0.939 196 Q CB 0.843 29.644 28.738 0.105 0.000 1.198 196 Q HN 0.678 nan 8.270 nan 0.000 0.429 197 L N 5.641 126.996 121.223 0.220 0.000 2.282 197 L HA 0.363 4.677 4.340 -0.044 0.000 0.287 197 L C -1.115 175.810 176.870 0.092 0.000 1.075 197 L CA -0.013 54.917 54.840 0.149 0.000 0.839 197 L CB 0.415 42.593 42.059 0.199 0.000 1.219 197 L HN 0.630 nan 8.230 nan 0.000 0.434 198 N N 6.549 125.266 118.700 0.028 0.000 2.455 198 N HA 0.343 5.057 4.740 -0.044 0.000 0.280 198 N C -1.018 174.454 175.510 -0.064 0.000 1.055 198 N CA -0.260 52.781 53.050 -0.014 0.000 0.961 198 N CB 1.957 40.423 38.487 -0.035 0.000 1.121 198 N HN 0.540 nan 8.380 nan 0.000 0.476 199 L N 2.128 123.311 121.223 -0.066 0.000 2.324 199 L HA 0.435 4.749 4.340 -0.044 0.000 0.274 199 L C 0.715 177.494 176.870 -0.153 0.000 1.012 199 L CA -0.538 54.238 54.840 -0.107 0.000 0.859 199 L CB 1.171 43.208 42.059 -0.038 0.000 1.224 199 L HN 0.520 nan 8.230 nan 0.000 0.429 200 A N 2.698 125.344 122.820 -0.290 0.000 2.256 200 A HA 0.708 5.002 4.320 -0.044 0.000 0.276 200 A C 0.768 178.233 177.584 -0.197 0.000 1.259 200 A CA 0.134 51.995 52.037 -0.293 0.000 0.813 200 A CB 0.152 18.861 19.000 -0.484 0.000 1.200 200 A HN 0.735 nan 8.150 nan 0.000 0.506 201 A N -0.231 122.518 122.820 -0.118 0.000 2.598 201 A HA 0.200 4.494 4.320 -0.044 0.000 0.239 201 A C 0.595 178.186 177.584 0.012 0.000 1.032 201 A CA 0.537 52.558 52.037 -0.026 0.000 0.760 201 A CB -0.410 18.592 19.000 0.004 0.000 0.946 201 A HN 0.740 nan 8.150 nan 0.000 0.512 202 E N 1.862 122.071 120.200 0.014 0.000 2.417 202 E HA -0.011 4.313 4.350 -0.044 0.000 0.261 202 E C -0.700 175.933 176.600 0.056 0.000 1.000 202 E CA -0.274 56.148 56.400 0.038 0.000 0.919 202 E CB 0.423 30.144 29.700 0.034 0.000 0.955 202 E HN 0.628 nan 8.360 nan 0.000 0.455 203 D N 2.775 123.234 120.400 0.098 0.000 2.308 203 D HA -0.001 4.613 4.640 -0.044 0.000 0.251 203 D C 0.952 177.322 176.300 0.116 0.000 1.127 203 D CA 0.042 54.133 54.000 0.151 0.000 0.876 203 D CB 1.550 42.572 40.800 0.369 0.000 1.176 203 D HN 0.558 nan 8.370 nan 0.000 0.446 204 T N 1.011 115.599 114.554 0.057 0.000 3.051 204 T HA 0.129 4.453 4.350 -0.044 0.000 0.255 204 T C 1.155 175.818 174.700 -0.062 0.000 1.085 204 T CA 0.060 62.164 62.100 0.006 0.000 1.109 204 T CB 0.328 69.194 68.868 -0.004 0.000 0.921 204 T HN 0.196 nan 8.240 nan 0.000 0.488 205 R N 0.386 120.815 120.500 -0.117 0.000 2.801 205 R HA 0.566 4.879 4.340 -0.044 0.000 0.273 205 R C -0.479 175.454 176.300 -0.612 0.000 1.080 205 R CA -0.228 55.669 56.100 -0.339 0.000 1.197 205 R CB 0.278 30.345 30.300 -0.387 0.000 1.109 205 R HN 0.309 nan 8.270 nan 0.000 0.535 206 L N 1.567 122.381 121.223 -0.682 0.000 2.334 206 L HA 0.512 4.825 4.340 -0.044 0.000 0.273 206 L C -0.995 175.388 176.870 -0.812 0.000 1.013 206 L CA -0.494 53.982 54.840 -0.607 0.000 0.816 206 L CB 1.199 43.097 42.059 -0.268 0.000 1.278 206 L HN 0.424 nan 8.230 nan 0.000 0.431 207 F N 0.920 120.840 119.950 -0.049 0.000 2.539 207 F HA 0.635 5.135 4.527 -0.044 0.000 0.318 207 F C 0.480 176.243 175.800 -0.063 0.000 1.135 207 F CA -0.926 57.032 58.000 -0.069 0.000 0.915 207 F CB 1.617 40.553 39.000 -0.106 0.000 1.176 207 F HN 0.462 nan 8.300 nan 0.000 0.440 208 A N 4.373 127.251 122.820 0.097 0.000 2.531 208 A HA 0.398 4.692 4.320 -0.044 0.000 0.236 208 A C -2.284 175.318 177.584 0.030 0.000 1.062 208 A CA -1.087 50.969 52.037 0.032 0.000 0.760 208 A CB -0.532 18.472 19.000 0.006 0.000 0.995 208 A HN 0.446 nan 8.150 nan 0.000 0.501 209 P HA 0.122 nan 4.420 nan 0.000 0.271 209 P C -0.432 176.833 177.300 -0.060 0.000 1.216 209 P CA 0.106 63.179 63.100 -0.044 0.000 0.776 209 P CB 1.063 32.702 31.700 -0.101 0.000 0.881 210 S N 3.206 118.876 115.700 -0.051 0.000 2.498 210 S HA 0.445 4.889 4.470 -0.044 0.000 0.317 210 S C -0.067 174.442 174.600 -0.152 0.000 1.090 210 S CA -0.882 57.272 58.200 -0.078 0.000 1.089 210 S CB -0.199 62.980 63.200 -0.035 0.000 0.997 210 S HN 0.224 nan 8.310 nan 0.000 0.470 211 I N 5.588 126.042 120.570 -0.193 0.000 2.533 211 I HA 0.231 4.375 4.170 -0.044 0.000 0.284 211 I C 0.965 176.928 176.117 -0.257 0.000 1.109 211 I CA -0.039 61.105 61.300 -0.260 0.000 1.412 211 I CB 0.669 38.521 38.000 -0.247 0.000 1.396 211 I HN 0.600 nan 8.210 nan 0.000 0.543 212 K N 5.034 125.228 120.400 -0.344 0.000 2.481 212 K HA 0.336 4.630 4.320 -0.044 0.000 0.210 212 K C -0.044 176.434 176.600 -0.204 0.000 1.161 212 K CA 0.055 56.174 56.287 -0.281 0.000 1.023 212 K CB 1.373 33.588 32.500 -0.475 0.000 0.971 212 K HN 0.589 nan 8.250 nan 0.000 0.577 213 A N 2.807 125.425 122.820 -0.336 0.000 2.536 213 A HA 0.460 4.754 4.320 -0.044 0.000 0.329 213 A C 0.018 177.508 177.584 -0.156 0.000 1.321 213 A CA -0.681 51.181 52.037 -0.291 0.000 0.804 213 A CB 0.545 19.157 19.000 -0.648 0.000 1.126 213 A HN -0.018 nan 8.150 nan 0.000 0.480 214 R N 0.634 121.079 120.500 -0.092 0.000 2.527 214 R HA 0.737 5.051 4.340 -0.044 0.000 0.243 214 R C -0.757 175.571 176.300 0.047 0.000 1.206 214 R CA -0.388 55.637 56.100 -0.126 0.000 1.134 214 R CB 0.526 30.687 30.300 -0.230 0.000 1.347 214 R HN 0.671 nan 8.270 nan 0.000 0.580 215 F N -1.770 118.196 119.950 0.026 0.000 2.576 215 F HA 0.581 5.082 4.527 -0.044 0.000 0.313 215 F C -2.636 173.194 175.800 0.049 0.000 1.078 215 F CA -3.391 54.646 58.000 0.063 0.000 0.921 215 F CB 0.025 39.093 39.000 0.113 0.000 1.232 215 F HN 0.206 nan 8.300 nan 0.000 0.459 216 P HA 0.103 nan 4.420 nan 0.000 0.267 216 P C 0.539 177.884 177.300 0.076 0.000 1.195 216 P CA 0.439 63.603 63.100 0.108 0.000 0.773 216 P CB 0.720 32.508 31.700 0.147 0.000 0.837 217 A N 2.152 124.989 122.820 0.028 0.000 1.892 217 A HA -0.185 4.109 4.320 -0.044 0.000 0.218 217 A C 0.623 178.241 177.584 0.056 0.000 1.188 217 A CA 1.629 53.680 52.037 0.024 0.000 0.631 217 A CB -0.536 18.478 19.000 0.024 0.000 0.822 217 A HN 0.709 nan 8.150 nan 0.000 0.447 218 E N -1.794 118.439 120.200 0.055 0.000 2.293 218 E HA 0.517 4.841 4.350 -0.044 0.000 0.270 218 E C -1.474 175.081 176.600 -0.075 0.000 0.879 218 E CA -0.443 55.926 56.400 -0.052 0.000 0.756 218 E CB 2.151 31.780 29.700 -0.118 0.000 1.208 218 E HN 0.090 nan 8.360 nan 0.000 0.428 219 T N 2.167 116.607 114.554 -0.190 0.000 2.812 219 T HA 0.371 4.695 4.350 -0.044 0.000 0.282 219 T C -1.344 173.210 174.700 -0.244 0.000 0.990 219 T CA -0.553 61.488 62.100 -0.097 0.000 0.960 219 T CB 0.243 69.099 68.868 -0.020 0.000 0.948 219 T HN 0.237 nan 8.240 nan 0.000 0.438 220 Y N 1.822 122.160 120.300 0.063 0.000 2.335 220 Y HA 0.660 5.182 4.550 -0.047 0.000 0.339 220 Y C 0.388 176.320 175.900 0.053 0.000 0.987 220 Y CA -0.789 57.359 58.100 0.080 0.000 1.140 220 Y CB 1.297 39.829 38.460 0.120 0.000 1.173 220 Y HN 0.790 nan 8.280 nan 0.000 0.486 221 A N 3.737 126.623 122.820 0.109 0.000 2.539 221 A HA 0.789 5.083 4.320 -0.044 0.000 0.296 221 A C -1.381 176.135 177.584 -0.114 0.000 1.073 221 A CA -0.828 51.202 52.037 -0.011 0.000 0.700 221 A CB 1.214 20.174 19.000 -0.067 0.000 1.296 221 A HN 0.743 nan 8.150 nan 0.000 0.405 222 L N 1.036 122.140 121.223 -0.197 0.000 2.421 222 L HA 0.374 4.687 4.340 -0.044 0.000 0.263 222 L C 0.182 176.896 176.870 -0.260 0.000 1.122 222 L CA -0.966 53.709 54.840 -0.275 0.000 0.804 222 L CB 1.295 43.177 42.059 -0.294 0.000 1.150 222 L HN 0.474 nan 8.230 nan 0.000 0.457 223 V N 2.138 121.858 119.914 -0.323 0.000 2.557 223 V HA 0.101 4.195 4.120 -0.044 0.000 0.301 223 V C 1.142 177.113 176.094 -0.205 0.000 1.026 223 V CA 1.838 63.934 62.300 -0.340 0.000 1.137 223 V CB 0.227 31.820 31.823 -0.385 0.000 0.917 223 V HN 1.110 nan 8.190 nan 0.000 0.484 224 G N 3.460 112.154 108.800 -0.177 0.000 2.258 224 G HA2 -0.189 3.744 3.960 -0.044 0.000 0.233 224 G HA3 -0.189 3.744 3.960 -0.044 0.000 0.233 224 G C 0.246 175.077 174.900 -0.115 0.000 1.006 224 G CA -0.133 44.892 45.100 -0.125 0.000 0.620 224 G HN 0.594 nan 8.290 nan 0.000 0.511 225 Q N 1.076 120.799 119.800 -0.128 0.000 2.395 225 Q HA 0.229 4.543 4.340 -0.044 0.000 0.271 225 Q C 0.621 176.555 176.000 -0.111 0.000 1.026 225 Q CA 0.310 56.047 55.803 -0.110 0.000 0.900 225 Q CB 0.454 29.126 28.738 -0.109 0.000 1.266 225 Q HN 0.628 nan 8.270 nan 0.000 0.430 226 Q N 0.666 120.406 119.800 -0.099 0.000 2.327 226 Q HA 0.308 4.622 4.340 -0.044 0.000 0.254 226 Q C -0.947 174.985 176.000 -0.113 0.000 0.952 226 Q CA -0.059 55.680 55.803 -0.107 0.000 0.884 226 Q CB 1.148 29.828 28.738 -0.097 0.000 1.224 226 Q HN 0.302 nan 8.270 nan 0.000 0.422 227 V N 2.233 122.062 119.914 -0.142 0.000 2.577 227 V HA 0.329 4.423 4.120 -0.044 0.000 0.303 227 V C -0.768 175.208 176.094 -0.197 0.000 1.042 227 V CA -0.469 61.734 62.300 -0.163 0.000 0.872 227 V CB 2.370 34.072 31.823 -0.201 0.000 0.998 227 V HN 0.766 nan 8.190 nan 0.000 0.423 228 T N 6.628 121.085 114.554 -0.163 0.000 2.930 228 T HA 0.536 4.860 4.350 -0.044 0.000 0.313 228 T C -0.521 174.088 174.700 -0.153 0.000 1.019 228 T CA -0.275 61.724 62.100 -0.168 0.000 1.004 228 T CB 0.616 69.434 68.868 -0.084 0.000 0.987 228 T HN 0.325 nan 8.240 nan 0.000 0.456 229 L N 3.368 124.413 121.223 -0.297 0.000 2.276 229 L HA 0.463 4.776 4.340 -0.044 0.000 0.286 229 L C 0.576 177.436 176.870 -0.017 0.000 1.061 229 L CA -0.675 54.010 54.840 -0.259 0.000 0.807 229 L CB 1.058 42.692 42.059 -0.708 0.000 1.177 229 L HN 0.520 nan 8.230 nan 0.000 0.429 230 E N 2.274 122.620 120.200 0.244 0.000 2.216 230 E HA 0.366 4.690 4.350 -0.044 0.000 0.279 230 E C -1.140 175.720 176.600 0.433 0.000 0.997 230 E CA -0.500 56.108 56.400 0.347 0.000 0.817 230 E CB 2.268 32.182 29.700 0.357 0.000 1.096 230 E HN 0.449 nan 8.360 nan 0.000 0.393 231 c N 5.091 123.838 118.600 0.244 0.000 2.892 231 c HA 0.472 5.016 4.570 -0.044 0.000 0.360 231 c C -1.654 172.298 174.090 -0.230 0.000 1.054 231 c CA -0.622 55.721 56.329 0.024 0.000 1.326 231 c CB -0.661 41.807 42.510 -0.071 0.000 1.806 231 c HN 0.772 nan 8.230 nan 0.000 0.490 232 F N 4.319 123.908 119.950 -0.601 0.000 2.565 232 F HA 0.834 5.335 4.527 -0.044 0.000 0.313 232 F C -0.204 175.285 175.800 -0.517 0.000 1.091 232 F CA -0.012 57.584 58.000 -0.674 0.000 0.915 232 F CB 1.828 40.148 39.000 -1.135 0.000 1.208 232 F HN 0.761 nan 8.300 nan 0.000 0.453 233 A N 4.390 126.655 122.820 -0.925 0.000 2.414 233 A HA 0.709 5.003 4.320 -0.044 0.000 0.306 233 A C -1.669 175.657 177.584 -0.429 0.000 1.054 233 A CA -0.509 51.183 52.037 -0.574 0.000 0.724 233 A CB 0.621 19.369 19.000 -0.420 0.000 1.267 233 A HN 0.526 nan 8.150 nan 0.000 0.418 234 F N 1.153 120.988 119.950 -0.193 0.000 2.471 234 F HA 0.559 5.061 4.527 -0.043 0.000 0.353 234 F C 1.205 176.919 175.800 -0.143 0.000 1.113 234 F CA 0.449 58.377 58.000 -0.120 0.000 1.262 234 F CB 1.138 40.075 39.000 -0.104 0.000 1.146 234 F HN 0.894 nan 8.300 nan 0.000 0.578 235 G N 1.845 110.716 108.800 0.118 0.000 2.355 235 G HA2 0.373 4.307 3.960 -0.044 0.000 0.296 235 G HA3 0.373 4.307 3.960 -0.044 0.000 0.296 235 G C -2.243 172.722 174.900 0.107 0.000 1.507 235 G CA -0.992 44.157 45.100 0.081 0.000 0.823 235 G HN 0.636 nan 8.290 nan 0.000 0.569 236 N N 0.831 119.614 118.700 0.137 0.000 2.454 236 N HA 0.652 5.366 4.740 -0.044 0.000 0.291 236 N C -2.748 172.772 175.510 0.017 0.000 1.079 236 N CA -1.454 51.651 53.050 0.092 0.000 0.893 236 N CB 3.334 41.910 38.487 0.147 0.000 1.512 236 N HN 0.350 nan 8.380 nan 0.000 0.497 237 P HA 0.062 nan 4.420 nan 0.000 0.274 237 P C -0.291 177.013 177.300 0.008 0.000 1.256 237 P CA -0.367 62.739 63.100 0.010 0.000 0.795 237 P CB 0.655 32.354 31.700 -0.001 0.000 1.038 238 V N 3.378 123.300 119.914 0.013 0.000 2.539 238 V HA -0.067 4.027 4.120 -0.044 0.000 0.294 238 V C -1.371 174.700 176.094 -0.038 0.000 0.994 238 V CA -0.156 62.143 62.300 -0.001 0.000 1.169 238 V CB -1.242 30.596 31.823 0.025 0.000 0.898 238 V HN 0.623 nan 8.190 nan 0.000 0.471 239 P HA 0.178 nan 4.420 nan 0.000 0.270 239 P C -0.418 176.805 177.300 -0.129 0.000 1.223 239 P CA -0.129 62.895 63.100 -0.128 0.000 0.785 239 P CB 0.697 32.278 31.700 -0.200 0.000 0.923 240 R N 1.742 122.179 120.500 -0.104 0.000 2.387 240 R HA 0.478 4.792 4.340 -0.044 0.000 0.314 240 R C -0.154 176.086 176.300 -0.100 0.000 0.958 240 R CA -1.053 55.005 56.100 -0.070 0.000 0.846 240 R CB 1.210 31.491 30.300 -0.031 0.000 1.147 240 R HN 0.416 nan 8.270 nan 0.000 0.447 241 I N 3.612 124.135 120.570 -0.077 0.000 2.371 241 I HA 0.243 4.387 4.170 -0.044 0.000 0.290 241 I C 0.249 176.326 176.117 -0.067 0.000 1.028 241 I CA -0.210 61.016 61.300 -0.123 0.000 1.345 241 I CB 0.626 38.594 38.000 -0.054 0.000 1.407 241 I HN 0.313 nan 8.210 nan 0.000 0.501 242 K N 5.630 125.915 120.400 -0.191 0.000 2.378 242 K HA 0.472 4.766 4.320 -0.044 0.000 0.252 242 K C -1.441 175.032 176.600 -0.213 0.000 0.931 242 K CA -0.498 55.739 56.287 -0.084 0.000 0.794 242 K CB 2.659 35.122 32.500 -0.063 0.000 1.181 242 K HN 0.430 nan 8.250 nan 0.000 0.425 243 W N 2.064 123.369 121.300 0.009 0.000 2.761 243 W HA 0.512 5.145 4.660 -0.044 0.000 0.340 243 W C 0.347 176.880 176.519 0.023 0.000 1.072 243 W CA -0.614 56.746 57.345 0.025 0.000 1.215 243 W CB 1.681 31.153 29.460 0.019 0.000 1.420 243 W HN 0.575 nan 8.180 nan 0.000 0.519 244 R N 0.812 121.480 120.500 0.281 0.000 2.716 244 R HA 0.608 4.922 4.340 -0.044 0.000 0.271 244 R C -1.663 174.662 176.300 0.042 0.000 1.028 244 R CA -1.247 54.934 56.100 0.135 0.000 0.883 244 R CB 1.668 32.000 30.300 0.054 0.000 1.250 244 R HN 0.375 nan 8.270 nan 0.000 0.465 245 K N 1.677 122.001 120.400 -0.126 0.000 2.183 245 K HA 0.395 4.689 4.320 -0.044 0.000 0.274 245 K C -0.571 175.907 176.600 -0.203 0.000 1.009 245 K CA -0.709 55.350 56.287 -0.380 0.000 0.888 245 K CB 1.697 33.910 32.500 -0.478 0.000 1.078 245 K HN 0.428 nan 8.250 nan 0.000 0.459 258 E N 0.147 120.480 120.200 0.222 0.000 2.232 258 E HA 0.426 4.750 4.350 -0.044 0.000 0.265 258 E C -1.897 174.934 176.600 0.384 0.000 1.001 258 E CA -2.136 54.402 56.400 0.230 0.000 0.870 258 E CB 1.539 31.323 29.700 0.141 0.000 1.175 258 E HN 0.041 nan 8.360 nan 0.000 0.407 259 P HA -0.057 nan 4.420 nan 0.000 0.226 259 P C -0.337 177.218 177.300 0.425 0.000 1.153 259 P CA 0.938 64.230 63.100 0.319 0.000 0.777 259 P CB 0.161 31.946 31.700 0.140 0.000 0.794 260 T N -1.931 112.809 114.554 0.310 0.000 2.812 260 T HA 0.532 4.856 4.350 -0.044 0.000 0.282 260 T C -0.673 173.843 174.700 -0.307 0.000 0.990 260 T CA -1.025 61.134 62.100 0.097 0.000 0.960 260 T CB 1.316 70.284 68.868 0.166 0.000 0.948 260 T HN -0.229 nan 8.240 nan 0.000 0.438 261 L N 3.144 123.856 121.223 -0.851 0.000 2.261 261 L HA 0.381 4.695 4.340 -0.044 0.000 0.289 261 L C 0.065 176.599 176.870 -0.560 0.000 1.059 261 L CA 0.021 54.269 54.840 -0.986 0.000 0.816 261 L CB 0.810 41.856 42.059 -1.688 0.000 1.191 261 L HN 0.702 nan 8.230 nan 0.000 0.431 262 Q N 5.315 124.897 119.800 -0.363 0.000 2.257 262 Q HA 0.429 4.743 4.340 -0.044 0.000 0.255 262 Q C -0.958 174.901 176.000 -0.235 0.000 0.920 262 Q CA -0.532 55.121 55.803 -0.251 0.000 0.927 262 Q CB 2.081 30.719 28.738 -0.168 0.000 1.229 262 Q HN 0.535 nan 8.270 nan 0.000 0.433 263 I N 5.521 125.961 120.570 -0.217 0.000 2.460 263 I HA 0.228 4.372 4.170 -0.044 0.000 0.277 263 I C -2.241 173.792 176.117 -0.140 0.000 1.057 263 I CA -2.281 58.911 61.300 -0.180 0.000 1.179 263 I CB 0.875 38.752 38.000 -0.206 0.000 1.329 263 I HN 0.247 nan 8.210 nan 0.000 0.478 264 P HA 0.051 nan 4.420 nan 0.000 0.273 264 P C 0.187 177.432 177.300 -0.091 0.000 1.319 264 P CA 0.459 63.501 63.100 -0.098 0.000 0.885 264 P CB 0.630 32.280 31.700 -0.083 0.000 1.015 265 S N 2.165 117.806 115.700 -0.098 0.000 2.994 265 S HA -0.076 4.367 4.470 -0.044 0.000 0.848 265 S C -0.209 174.326 174.600 -0.110 0.000 0.929 265 S CA -0.327 57.814 58.200 -0.100 0.000 1.388 265 S CB -0.691 62.460 63.200 -0.081 0.000 1.001 265 S HN 0.236 nan 8.310 nan 0.000 0.347 266 V N 6.110 125.943 119.914 -0.136 0.000 2.481 266 V HA 0.768 4.862 4.120 -0.044 0.000 0.286 266 V C 0.915 176.898 176.094 -0.185 0.000 1.042 266 V CA 0.038 62.246 62.300 -0.154 0.000 0.928 266 V CB 1.522 33.236 31.823 -0.182 0.000 0.986 266 V HN 1.094 nan 8.190 nan 0.000 0.462 267 S N 3.288 118.902 115.700 -0.144 0.000 2.767 267 S HA 0.552 4.996 4.470 -0.044 0.000 0.300 267 S C 0.539 175.040 174.600 -0.166 0.000 1.123 267 S CA -0.457 57.651 58.200 -0.153 0.000 0.992 267 S CB 0.963 64.145 63.200 -0.031 0.000 1.138 267 S HN 0.385 nan 8.310 nan 0.000 0.550 268 F N 0.732 120.680 119.950 -0.003 0.000 2.365 268 F HA 0.086 4.622 4.527 0.014 0.000 0.300 268 F C 2.592 178.401 175.800 0.015 0.000 1.090 268 F CA 0.965 58.968 58.000 0.005 0.000 1.408 268 F CB -0.135 38.868 39.000 0.004 0.000 1.060 268 F HN 0.660 nan 8.300 nan 0.000 0.534 269 E N 0.130 120.429 120.200 0.165 0.000 2.153 269 E HA -0.202 4.122 4.350 -0.044 0.000 0.194 269 E C 1.012 177.669 176.600 0.093 0.000 0.988 269 E CA 1.159 57.623 56.400 0.106 0.000 0.811 269 E CB -0.235 29.508 29.700 0.070 0.000 0.746 269 E HN 0.435 nan 8.360 nan 0.000 0.466 270 D N 1.032 121.482 120.400 0.084 0.000 2.352 270 D HA -0.044 4.570 4.640 -0.044 0.000 0.232 270 D C 0.458 176.876 176.300 0.197 0.000 1.055 270 D CA 0.364 54.443 54.000 0.132 0.000 0.891 270 D CB -0.208 40.628 40.800 0.060 0.000 0.897 270 D HN 0.252 nan 8.370 nan 0.000 0.529 271 E N 0.187 120.476 120.200 0.149 0.000 2.366 271 E HA 0.387 4.711 4.350 -0.044 0.000 0.266 271 E C 0.473 177.168 176.600 0.159 0.000 1.051 271 E CA -0.135 56.359 56.400 0.156 0.000 0.884 271 E CB 0.657 30.442 29.700 0.141 0.000 1.006 271 E HN 0.140 nan 8.360 nan 0.000 0.417 272 G N 1.459 110.362 108.800 0.170 0.000 2.353 272 G HA2 -0.061 3.873 3.960 -0.044 0.000 0.424 272 G HA3 -0.061 3.873 3.960 -0.044 0.000 0.424 272 G C -0.948 174.043 174.900 0.152 0.000 1.320 272 G CA -0.556 44.599 45.100 0.092 0.000 0.995 272 G HN 0.515 nan 8.290 nan 0.000 0.580 273 T N 1.088 115.670 114.554 0.048 0.000 2.794 273 T HA 0.564 4.888 4.350 -0.044 0.000 0.296 273 T C -0.787 173.932 174.700 0.031 0.000 0.949 273 T CA 0.496 62.661 62.100 0.109 0.000 1.101 273 T CB 0.475 69.379 68.868 0.060 0.000 0.905 273 T HN 0.390 nan 8.240 nan 0.000 0.516 274 Y N 1.569 121.949 120.300 0.133 0.000 2.446 274 Y HA 0.497 5.020 4.550 -0.046 0.000 0.338 274 Y C 0.540 176.590 175.900 0.251 0.000 1.055 274 Y CA -1.229 56.973 58.100 0.169 0.000 1.101 274 Y CB 1.501 40.044 38.460 0.137 0.000 1.221 274 Y HN 0.597 nan 8.280 nan 0.000 0.460 275 E N 1.746 122.142 120.200 0.326 0.000 2.234 275 E HA 0.503 4.827 4.350 -0.044 0.000 0.266 275 E C -1.659 174.985 176.600 0.074 0.000 0.877 275 E CA -0.734 55.787 56.400 0.201 0.000 0.758 275 E CB 1.404 31.149 29.700 0.074 0.000 1.170 275 E HN 0.751 nan 8.360 nan 0.000 0.415 276 c N 4.578 123.131 118.600 -0.078 0.000 2.329 276 c HA 0.501 5.045 4.570 -0.044 0.000 0.329 276 c C -0.546 173.334 174.090 -0.350 0.000 1.275 276 c CA -0.336 55.679 56.329 -0.523 0.000 1.726 276 c CB 0.423 42.493 42.510 -0.732 0.000 2.291 276 c HN 0.792 nan 8.230 nan 0.000 0.514 277 E N 3.856 123.833 120.200 -0.371 0.000 2.141 277 E HA 0.478 4.802 4.350 -0.044 0.000 0.259 277 E C -0.492 175.954 176.600 -0.257 0.000 0.883 277 E CA -0.104 56.151 56.400 -0.242 0.000 0.744 277 E CB 1.759 31.364 29.700 -0.158 0.000 1.150 277 E HN 0.876 nan 8.360 nan 0.000 0.420 278 A N 4.105 126.780 122.820 -0.241 0.000 2.309 278 A HA 0.268 4.562 4.320 -0.044 0.000 0.290 278 A C -0.040 177.447 177.584 -0.161 0.000 1.206 278 A CA -0.174 51.727 52.037 -0.227 0.000 0.850 278 A CB 0.481 19.329 19.000 -0.254 0.000 1.118 278 A HN 0.631 nan 8.150 nan 0.000 0.523 279 E N 3.238 123.356 120.200 -0.136 0.000 2.432 279 E HA 0.197 4.521 4.350 -0.044 0.000 0.272 279 E C -1.005 175.548 176.600 -0.078 0.000 0.937 279 E CA -0.521 55.822 56.400 -0.095 0.000 0.812 279 E CB 0.701 30.353 29.700 -0.081 0.000 1.377 279 E HN 0.890 nan 8.360 nan 0.000 0.399 280 N N 1.054 119.714 118.700 -0.066 0.000 2.514 280 N HA 0.129 4.843 4.740 -0.044 0.000 0.299 280 N C 0.780 176.267 175.510 -0.038 0.000 1.292 280 N CA 0.009 53.031 53.050 -0.047 0.000 0.963 280 N CB 0.227 38.691 38.487 -0.037 0.000 1.124 280 N HN 0.208 nan 8.380 nan 0.000 0.580 281 S N -2.025 113.656 115.700 -0.031 0.000 2.515 281 S HA 0.054 4.498 4.470 -0.044 0.000 0.231 281 S C 1.134 175.715 174.600 -0.032 0.000 0.987 281 S CA 0.352 58.534 58.200 -0.030 0.000 0.936 281 S CB -0.224 62.961 63.200 -0.026 0.000 0.766 281 S HN 0.450 nan 8.310 nan 0.000 0.528 282 K N 1.195 121.575 120.400 -0.034 0.000 2.361 282 K HA 0.346 4.640 4.320 -0.044 0.000 0.194 282 K C 0.937 177.519 176.600 -0.031 0.000 1.032 282 K CA 0.554 56.820 56.287 -0.034 0.000 1.048 282 K CB 0.721 33.197 32.500 -0.040 0.000 0.842 282 K HN 0.514 nan 8.250 nan 0.000 0.526 283 G N 1.124 109.904 108.800 -0.033 0.000 2.315 283 G HA2 0.243 4.177 3.960 -0.044 0.000 0.294 283 G HA3 0.243 4.177 3.960 -0.044 0.000 0.294 283 G C -1.840 173.030 174.900 -0.049 0.000 1.300 283 G CA -1.077 44.001 45.100 -0.037 0.000 0.843 283 G HN 0.123 nan 8.290 nan 0.000 0.527 284 R N 0.225 120.692 120.500 -0.055 0.000 2.514 284 R HA 0.635 4.949 4.340 -0.044 0.000 0.296 284 R C -1.953 174.299 176.300 -0.081 0.000 1.012 284 R CA -0.902 55.155 56.100 -0.073 0.000 0.897 284 R CB 2.499 32.756 30.300 -0.072 0.000 1.184 284 R HN 0.400 nan 8.270 nan 0.000 0.440 285 D N 2.651 122.989 120.400 -0.103 0.000 2.177 285 D HA 0.303 4.917 4.640 -0.044 0.000 0.247 285 D C -0.673 175.544 176.300 -0.139 0.000 1.063 285 D CA 0.114 54.044 54.000 -0.115 0.000 0.867 285 D CB 1.860 42.583 40.800 -0.128 0.000 1.168 285 D HN 0.663 nan 8.370 nan 0.000 0.445 286 T N -0.426 114.051 114.554 -0.129 0.000 2.907 286 T HA 0.677 5.001 4.350 -0.044 0.000 0.292 286 T C -0.826 173.784 174.700 -0.150 0.000 1.043 286 T CA -0.928 61.090 62.100 -0.137 0.000 1.003 286 T CB 1.622 70.430 68.868 -0.099 0.000 1.084 286 T HN 0.177 nan 8.240 nan 0.000 0.483 287 V N 1.421 121.237 119.914 -0.163 0.000 2.777 287 V HA 0.530 4.624 4.120 -0.044 0.000 0.306 287 V C -1.691 174.316 176.094 -0.144 0.000 1.112 287 V CA -0.503 61.662 62.300 -0.224 0.000 0.917 287 V CB 2.094 33.689 31.823 -0.381 0.000 1.018 287 V HN 1.070 nan 8.190 nan 0.000 0.426 288 Q N 3.885 123.610 119.800 -0.125 0.000 2.333 288 Q HA 0.761 5.075 4.340 -0.044 0.000 0.267 288 Q C -0.203 175.818 176.000 0.035 0.000 1.012 288 Q CA -0.465 55.366 55.803 0.045 0.000 0.824 288 Q CB 2.387 31.150 28.738 0.043 0.000 1.290 288 Q HN 0.985 nan 8.270 nan 0.000 0.449 289 G N 1.389 110.395 108.800 0.344 0.000 2.642 289 G HA2 0.598 4.532 3.960 -0.044 0.000 0.293 289 G HA3 0.598 4.532 3.960 -0.044 0.000 0.293 289 G C -1.370 173.725 174.900 0.325 0.000 1.341 289 G CA -0.556 44.750 45.100 0.344 0.000 0.916 289 G HN 0.361 nan 8.290 nan 0.000 0.474 290 R N 0.758 121.372 120.500 0.191 0.000 2.480 290 R HA 0.399 4.713 4.340 -0.044 0.000 0.306 290 R C -0.529 175.800 176.300 0.049 0.000 0.958 290 R CA -0.693 55.491 56.100 0.141 0.000 0.861 290 R CB 1.330 31.671 30.300 0.069 0.000 1.171 290 R HN 0.380 nan 8.270 nan 0.000 0.445 291 I N 5.942 126.562 120.570 0.083 0.000 2.342 291 I HA 0.243 4.386 4.170 -0.044 0.000 0.291 291 I C 0.292 176.388 176.117 -0.035 0.000 1.010 291 I CA -0.538 60.740 61.300 -0.037 0.000 1.308 291 I CB 1.163 39.114 38.000 -0.082 0.000 1.400 291 I HN 0.380 nan 8.210 nan 0.000 0.488 292 I N 7.100 127.591 120.570 -0.133 0.000 2.354 292 I HA 0.294 4.438 4.170 -0.044 0.000 0.292 292 I C 0.067 176.188 176.117 0.005 0.000 0.989 292 I CA -0.771 60.494 61.300 -0.058 0.000 1.188 292 I CB 1.590 39.508 38.000 -0.136 0.000 1.342 292 I HN 0.123 nan 8.210 nan 0.000 0.457 293 V N 6.727 126.680 119.914 0.066 0.000 2.364 293 V HA 0.330 4.424 4.120 -0.044 0.000 0.272 293 V C 0.351 176.518 176.094 0.121 0.000 1.036 293 V CA -0.669 61.621 62.300 -0.017 0.000 0.880 293 V CB 0.972 32.693 31.823 -0.170 0.000 0.991 293 V HN 0.685 nan 8.190 nan 0.000 0.460 294 Q N 2.945 122.766 119.800 0.034 0.000 2.333 294 Q HA 0.914 5.228 4.340 -0.044 0.000 0.266 294 Q C -0.442 175.558 176.000 -0.002 0.000 1.053 294 Q CA -0.811 55.075 55.803 0.139 0.000 0.890 294 Q CB 2.805 31.653 28.738 0.183 0.000 1.337 294 Q HN 0.818 nan 8.270 nan 0.000 0.474 295 A N 0.566 123.444 122.820 0.096 0.000 2.574 295 A HA 0.394 4.688 4.320 -0.044 0.000 0.297 295 A C -0.987 176.608 177.584 0.018 0.000 1.062 295 A CA -0.706 51.357 52.037 0.044 0.000 0.686 295 A CB 1.560 20.705 19.000 0.241 0.000 1.285 295 A HN 0.606 nan 8.150 nan 0.000 0.403 296 Q N 0.839 120.617 119.800 -0.037 0.000 2.421 296 Q HA 0.257 4.571 4.340 -0.044 0.000 0.255 296 Q C -2.223 173.739 176.000 -0.063 0.000 1.013 296 Q CA -1.333 54.447 55.803 -0.037 0.000 0.895 296 Q CB 0.309 29.012 28.738 -0.059 0.000 1.271 296 Q HN 0.386 nan 8.270 nan 0.000 0.460 297 P HA -0.043 nan 4.420 nan 0.000 0.266 297 P C -1.202 175.919 177.300 -0.298 0.000 1.215 297 P CA 0.411 63.372 63.100 -0.232 0.000 0.763 297 P CB 0.316 31.818 31.700 -0.330 0.000 0.806 298 E N 2.229 122.274 120.200 -0.258 0.000 2.266 298 E HA 0.268 4.592 4.350 -0.044 0.000 0.268 298 E C -1.093 175.408 176.600 -0.165 0.000 0.879 298 E CA -0.957 55.309 56.400 -0.223 0.000 0.762 298 E CB 1.217 30.873 29.700 -0.073 0.000 1.199 298 E HN 0.338 nan 8.360 nan 0.000 0.422 299 W N 3.298 124.586 121.300 -0.019 0.000 2.565 299 W HA 0.090 4.721 4.660 -0.048 0.000 0.325 299 W C 0.939 177.449 176.519 -0.015 0.000 1.408 299 W CA -0.528 56.800 57.345 -0.028 0.000 1.350 299 W CB 0.457 29.898 29.460 -0.032 0.000 1.426 299 W HN 0.525 nan 8.180 nan 0.000 0.538 300 L N 2.746 124.154 121.223 0.307 0.000 2.127 300 L HA 0.125 4.439 4.340 -0.044 0.000 0.203 300 L C 1.127 178.081 176.870 0.141 0.000 1.080 300 L CA 1.045 55.989 54.840 0.173 0.000 0.768 300 L CB -0.317 41.816 42.059 0.123 0.000 0.924 300 L HN 0.208 nan 8.230 nan 0.000 0.444 301 K N 0.411 120.897 120.400 0.144 0.000 2.525 301 K HA 0.525 4.818 4.320 -0.044 0.000 0.254 301 K C -1.561 174.971 176.600 -0.113 0.000 0.934 301 K CA -0.348 55.959 56.287 0.033 0.000 0.802 301 K CB 3.091 35.615 32.500 0.042 0.000 1.295 301 K HN -0.130 nan 8.250 nan 0.000 0.433 302 V N 0.974 120.764 119.914 -0.206 0.000 3.007 302 V HA 0.604 4.697 4.120 -0.044 0.000 0.311 302 V C 0.159 176.073 176.094 -0.300 0.000 1.120 302 V CA -1.233 60.813 62.300 -0.424 0.000 0.980 302 V CB 1.442 32.905 31.823 -0.600 0.000 1.033 302 V HN 0.776 nan 8.190 nan 0.000 0.429 303 I N 1.060 121.376 120.570 -0.423 0.000 2.836 303 I HA 0.647 4.791 4.170 -0.044 0.000 0.285 303 I C 0.228 176.177 176.117 -0.279 0.000 1.174 303 I CA 0.485 61.491 61.300 -0.490 0.000 1.405 303 I CB 0.798 38.145 38.000 -1.088 0.000 1.385 303 I HN 0.692 nan 8.210 nan 0.000 0.594 304 S N 2.156 117.828 115.700 -0.047 0.000 2.599 304 S HA 0.302 4.746 4.470 -0.044 0.000 0.294 304 S C -1.078 173.661 174.600 0.232 0.000 1.094 304 S CA -0.756 57.486 58.200 0.070 0.000 0.931 304 S CB 1.515 64.771 63.200 0.094 0.000 1.093 304 S HN 0.659 nan 8.310 nan 0.000 0.488 305 D N 2.642 123.144 120.400 0.169 0.000 2.455 305 D HA 0.190 4.803 4.640 -0.044 0.000 0.265 305 D C -0.292 176.141 176.300 0.220 0.000 1.284 305 D CA 0.931 55.057 54.000 0.210 0.000 0.944 305 D CB -0.015 40.858 40.800 0.120 0.000 1.121 305 D HN 0.240 nan 8.370 nan 0.000 0.525 306 T N 2.191 116.919 114.554 0.289 0.000 2.824 306 T HA 0.342 4.666 4.350 -0.044 0.000 0.280 306 T C 0.108 174.821 174.700 0.022 0.000 0.995 306 T CA -0.777 61.397 62.100 0.125 0.000 1.009 306 T CB 1.500 70.373 68.868 0.009 0.000 0.955 306 T HN 0.234 nan 8.240 nan 0.000 0.452 307 E N 1.284 121.476 120.200 -0.012 0.000 2.129 307 E HA 0.594 4.918 4.350 -0.044 0.000 0.268 307 E C -1.013 175.542 176.600 -0.076 0.000 0.900 307 E CA -0.564 55.816 56.400 -0.034 0.000 0.755 307 E CB 0.773 30.465 29.700 -0.012 0.000 1.117 307 E HN 0.792 nan 8.360 nan 0.000 0.410 308 A N 4.153 126.907 122.820 -0.110 0.000 2.401 308 A HA 0.465 4.759 4.320 -0.044 0.000 0.310 308 A C -0.889 176.629 177.584 -0.111 0.000 1.075 308 A CA -0.869 51.085 52.037 -0.138 0.000 0.746 308 A CB 1.330 20.194 19.000 -0.227 0.000 1.277 308 A HN 0.634 nan 8.150 nan 0.000 0.425 309 D N 0.671 121.014 120.400 -0.096 0.000 2.357 309 D HA 0.202 4.816 4.640 -0.044 0.000 0.242 309 D C 0.324 176.571 176.300 -0.089 0.000 1.153 309 D CA 0.121 54.075 54.000 -0.077 0.000 0.918 309 D CB 0.668 41.432 40.800 -0.060 0.000 1.181 309 D HN 0.407 nan 8.370 nan 0.000 0.435 310 I N 1.316 121.843 120.570 -0.072 0.000 2.556 310 I HA 0.220 4.364 4.170 -0.044 0.000 0.284 310 I C 1.305 177.385 176.117 -0.062 0.000 1.114 310 I CA 0.731 61.989 61.300 -0.070 0.000 1.418 310 I CB 0.119 38.087 38.000 -0.053 0.000 1.394 310 I HN 0.714 nan 8.210 nan 0.000 0.552 311 G N 4.781 113.541 108.800 -0.066 0.000 2.199 311 G HA2 -0.242 3.692 3.960 -0.044 0.000 0.254 311 G HA3 -0.242 3.692 3.960 -0.044 0.000 0.254 311 G C 0.487 175.353 174.900 -0.056 0.000 0.982 311 G CA 0.354 45.423 45.100 -0.052 0.000 0.632 311 G HN 0.639 nan 8.290 nan 0.000 0.529 312 S N 0.003 115.657 115.700 -0.076 0.000 2.617 312 S HA 0.548 4.992 4.470 -0.044 0.000 0.259 312 S C 0.395 174.945 174.600 -0.083 0.000 1.301 312 S CA 0.011 58.163 58.200 -0.079 0.000 0.984 312 S CB 0.791 63.933 63.200 -0.096 0.000 0.954 312 S HN 0.506 nan 8.310 nan 0.000 0.572 313 N N -0.120 118.535 118.700 -0.074 0.000 2.404 313 N HA 0.646 5.360 4.740 -0.044 0.000 0.297 313 N C -1.416 174.042 175.510 -0.086 0.000 1.163 313 N CA -0.459 52.559 53.050 -0.055 0.000 0.864 313 N CB 0.927 39.395 38.487 -0.032 0.000 1.247 313 N HN 0.353 nan 8.380 nan 0.000 0.510 314 L N 1.261 122.458 121.223 -0.044 0.000 2.436 314 L HA 0.495 4.809 4.340 -0.044 0.000 0.268 314 L C -0.684 176.157 176.870 -0.049 0.000 0.974 314 L CA -0.659 54.118 54.840 -0.104 0.000 0.826 314 L CB 1.965 43.852 42.059 -0.288 0.000 1.291 314 L HN 0.388 nan 8.230 nan 0.000 0.406 315 R N 2.818 123.286 120.500 -0.053 0.000 2.233 315 R HA 0.306 4.620 4.340 -0.044 0.000 0.334 315 R C -1.233 175.146 176.300 0.132 0.000 1.037 315 R CA -0.524 55.584 56.100 0.014 0.000 0.920 315 R CB 1.120 31.436 30.300 0.025 0.000 1.137 315 R HN 0.342 nan 8.270 nan 0.000 0.492 316 W N 1.462 122.750 121.300 -0.021 0.000 2.570 316 W HA 0.623 5.257 4.660 -0.044 0.000 0.337 316 W C 0.165 176.746 176.519 0.102 0.000 1.067 316 W CA -0.902 56.466 57.345 0.038 0.000 1.229 316 W CB 2.200 31.681 29.460 0.034 0.000 1.355 316 W HN 0.646 nan 8.180 nan 0.000 0.555 317 G N 1.271 110.289 108.800 0.363 0.000 2.718 317 G HA2 0.657 4.591 3.960 -0.044 0.000 0.295 317 G HA3 0.657 4.591 3.960 -0.044 0.000 0.295 317 G C -2.036 172.941 174.900 0.128 0.000 1.421 317 G CA -0.475 44.792 45.100 0.278 0.000 0.902 317 G HN 0.471 nan 8.290 nan 0.000 0.501 318 c N -0.164 118.503 118.600 0.111 0.000 2.994 318 c HA 0.992 5.536 4.570 -0.044 0.000 0.305 318 c C 0.185 174.352 174.090 0.129 0.000 1.251 318 c CA -0.183 56.123 56.329 -0.038 0.000 1.478 318 c CB 1.223 43.539 42.510 -0.324 0.000 1.922 318 c HN 1.318 nan 8.230 nan 0.000 0.472 319 A N 1.123 124.074 122.820 0.218 0.000 2.549 319 A HA 0.992 5.286 4.320 -0.044 0.000 0.297 319 A C -1.139 176.622 177.584 0.296 0.000 1.061 319 A CA -0.070 52.100 52.037 0.222 0.000 0.690 319 A CB 1.332 20.413 19.000 0.134 0.000 1.287 319 A HN 1.840 nan 8.150 nan 0.000 0.402 320 A N 0.439 123.335 122.820 0.127 0.000 2.475 320 A HA 0.931 5.224 4.320 -0.044 0.000 0.301 320 A C 0.099 177.658 177.584 -0.042 0.000 1.059 320 A CA 0.053 52.077 52.037 -0.022 0.000 0.710 320 A CB 1.199 20.006 19.000 -0.322 0.000 1.288 320 A HN 2.453 nan 8.150 nan 0.000 0.408 321 A N 0.324 123.113 122.820 -0.051 0.000 2.336 321 A HA 0.951 5.245 4.320 -0.044 0.000 0.291 321 A C 0.802 178.362 177.584 -0.040 0.000 1.266 321 A CA 0.046 52.064 52.037 -0.031 0.000 0.891 321 A CB 0.160 19.157 19.000 -0.005 0.000 1.366 321 A HN 2.906 nan 8.150 nan 0.000 0.507 322 G N -0.916 107.884 108.800 0.001 0.000 2.697 322 G HA2 0.092 4.026 3.960 -0.044 0.000 0.686 322 G HA3 0.092 4.026 3.960 -0.044 0.000 0.686 322 G C -0.670 174.264 174.900 0.058 0.000 1.179 322 G CA -0.085 45.044 45.100 0.048 0.000 0.765 322 G HN 0.823 nan 8.290 nan 0.000 0.649 323 K N 2.229 122.713 120.400 0.140 0.000 2.185 323 K HA 0.646 4.940 4.320 -0.044 0.000 0.269 323 K C -2.148 174.557 176.600 0.175 0.000 0.987 323 K CA -2.046 54.327 56.287 0.143 0.000 0.865 323 K CB 1.581 34.214 32.500 0.222 0.000 1.090 323 K HN 0.298 nan 8.250 nan 0.000 0.450 324 P HA 0.098 nan 4.420 nan 0.000 0.276 324 P C -1.088 176.230 177.300 0.029 0.000 1.252 324 P CA -0.533 62.607 63.100 0.066 0.000 0.802 324 P CB 0.506 32.235 31.700 0.048 0.000 1.035 325 R N 2.200 122.706 120.500 0.010 0.000 2.488 325 R HA 0.059 4.373 4.340 -0.044 0.000 0.317 325 R C -1.773 174.517 176.300 -0.017 0.000 0.941 325 R CA -0.809 55.286 56.100 -0.007 0.000 1.076 325 R CB -0.537 29.759 30.300 -0.006 0.000 0.917 325 R HN 0.427 nan 8.270 nan 0.000 0.407 326 P HA 0.077 nan 4.420 nan 0.000 0.274 326 P C -0.851 176.417 177.300 -0.052 0.000 1.246 326 P CA -0.237 62.824 63.100 -0.065 0.000 0.795 326 P CB 0.732 32.356 31.700 -0.127 0.000 1.006 327 T N 0.558 115.078 114.554 -0.058 0.000 2.744 327 T HA 0.263 4.587 4.350 -0.044 0.000 0.291 327 T C 0.086 174.755 174.700 -0.050 0.000 0.957 327 T CA -0.428 61.652 62.100 -0.033 0.000 1.002 327 T CB 0.482 69.336 68.868 -0.022 0.000 0.919 327 T HN 0.069 nan 8.240 nan 0.000 0.468 328 V N 5.803 125.706 119.914 -0.017 0.000 2.389 328 V HA 0.261 4.355 4.120 -0.044 0.000 0.264 328 V C 0.872 176.945 176.094 -0.035 0.000 1.049 328 V CA -0.429 61.846 62.300 -0.042 0.000 0.932 328 V CB -0.054 31.772 31.823 0.004 0.000 1.011 328 V HN 0.717 nan 8.190 nan 0.000 0.475 329 R N 3.041 123.483 120.500 -0.098 0.000 2.517 329 R HA 0.552 4.866 4.340 -0.044 0.000 0.250 329 R C -1.254 174.952 176.300 -0.157 0.000 1.213 329 R CA -0.363 55.725 56.100 -0.020 0.000 1.146 329 R CB 0.956 31.247 30.300 -0.016 0.000 1.279 329 R HN 0.594 nan 8.270 nan 0.000 0.597 330 W N 0.167 121.508 121.300 0.069 0.000 3.138 330 W HA 0.460 5.093 4.660 -0.045 0.000 0.331 330 W C -1.332 175.255 176.519 0.113 0.000 1.166 330 W CA -0.410 56.991 57.345 0.094 0.000 1.212 330 W CB 1.289 30.804 29.460 0.091 0.000 1.399 330 W HN 0.135 nan 8.180 nan 0.000 0.514 331 L N 3.183 124.637 121.223 0.385 0.000 2.386 331 L HA 0.635 4.948 4.340 -0.044 0.000 0.271 331 L C -0.185 176.848 176.870 0.273 0.000 0.993 331 L CA -1.174 53.829 54.840 0.271 0.000 0.819 331 L CB 2.184 44.363 42.059 0.199 0.000 1.294 331 L HN 0.349 nan 8.230 nan 0.000 0.414 332 R N 3.425 124.014 120.500 0.148 0.000 2.360 332 R HA 0.301 4.615 4.340 -0.044 0.000 0.318 332 R C -0.498 175.762 176.300 -0.067 0.000 0.950 332 R CA -0.466 55.604 56.100 -0.050 0.000 0.837 332 R CB 0.745 30.993 30.300 -0.086 0.000 1.165 332 R HN 0.737 nan 8.270 nan 0.000 0.458 333 N N 2.856 121.489 118.700 -0.112 0.000 2.727 333 N HA -0.196 4.518 4.740 -0.044 0.000 0.249 333 N C 0.219 175.718 175.510 -0.018 0.000 1.048 333 N CA 1.539 54.547 53.050 -0.070 0.000 0.714 333 N CB -1.130 37.307 38.487 -0.082 0.000 0.959 333 N HN 1.086 nan 8.380 nan 0.000 0.544 334 G N -0.420 108.393 108.800 0.021 0.000 2.295 334 G HA2 -0.294 3.640 3.960 -0.044 0.000 0.287 334 G HA3 -0.294 3.640 3.960 -0.044 0.000 0.287 334 G C -0.398 174.533 174.900 0.051 0.000 1.055 334 G CA 0.641 45.769 45.100 0.047 0.000 0.922 334 G HN 0.593 nan 8.290 nan 0.000 0.503 335 E N -0.226 120.013 120.200 0.064 0.000 2.278 335 E HA 0.274 4.598 4.350 -0.044 0.000 0.272 335 E C -2.743 173.916 176.600 0.097 0.000 0.890 335 E CA -2.168 54.272 56.400 0.067 0.000 0.770 335 E CB 2.426 32.152 29.700 0.044 0.000 1.212 335 E HN 0.003 nan 8.360 nan 0.000 0.415 336 P HA -0.087 nan 4.420 nan 0.000 0.255 336 P C -0.726 176.648 177.300 0.123 0.000 1.173 336 P CA 0.087 63.255 63.100 0.113 0.000 0.780 336 P CB 0.070 31.822 31.700 0.086 0.000 0.758 337 L N 4.392 125.719 121.223 0.173 0.000 2.275 337 L HA 0.633 4.947 4.340 -0.044 0.000 0.288 337 L C -0.097 176.859 176.870 0.142 0.000 1.046 337 L CA -0.342 54.598 54.840 0.167 0.000 0.805 337 L CB 0.562 42.760 42.059 0.233 0.000 1.193 337 L HN 0.362 nan 8.230 nan 0.000 0.426 338 A N 3.110 125.983 122.820 0.089 0.000 2.354 338 A HA 0.670 4.964 4.320 -0.044 0.000 0.321 338 A C -0.309 177.289 177.584 0.023 0.000 1.125 338 A CA -0.571 51.502 52.037 0.060 0.000 0.799 338 A CB 1.253 20.285 19.000 0.053 0.000 1.293 338 A HN 0.665 nan 8.150 nan 0.000 0.452 339 S N 0.149 115.847 115.700 -0.004 0.000 2.563 339 S HA 0.310 4.753 4.470 -0.044 0.000 0.294 339 S C 0.044 174.635 174.600 -0.014 0.000 1.279 339 S CA 0.588 58.768 58.200 -0.034 0.000 1.069 339 S CB -0.413 62.763 63.200 -0.040 0.000 0.828 339 S HN 0.703 nan 8.310 nan 0.000 0.497 340 Q N 2.926 122.715 119.800 -0.018 0.000 2.501 340 Q HA 0.434 4.748 4.340 -0.044 0.000 0.288 340 Q C 0.659 176.659 176.000 -0.001 0.000 1.051 340 Q CA -1.117 54.686 55.803 0.001 0.000 0.788 340 Q CB 0.309 29.059 28.738 0.021 0.000 1.469 340 Q HN 0.485 nan 8.270 nan 0.000 0.416 341 N N 0.715 119.420 118.700 0.007 0.000 2.204 341 N HA -0.334 4.380 4.740 -0.044 0.000 0.192 341 N C 1.471 176.985 175.510 0.007 0.000 0.938 341 N CA 2.919 55.973 53.050 0.007 0.000 0.904 341 N CB 0.035 38.530 38.487 0.014 0.000 1.069 341 N HN 0.618 nan 8.380 nan 0.000 0.711 342 R N -1.268 119.247 120.500 0.024 0.000 2.093 342 R HA 0.172 4.486 4.340 -0.044 0.000 0.224 342 R C -0.174 176.138 176.300 0.019 0.000 1.101 342 R CA 0.545 56.669 56.100 0.040 0.000 0.979 342 R CB 0.254 30.603 30.300 0.082 0.000 0.877 342 R HN 0.038 nan 8.270 nan 0.000 0.441 343 V N 1.226 121.130 119.914 -0.018 0.000 2.472 343 V HA 0.195 4.289 4.120 -0.044 0.000 0.290 343 V C -0.200 175.789 176.094 -0.176 0.000 1.037 343 V CA -0.795 61.417 62.300 -0.147 0.000 0.908 343 V CB 1.599 33.326 31.823 -0.160 0.000 0.985 343 V HN 0.138 nan 8.190 nan 0.000 0.454 344 E N 3.038 123.086 120.200 -0.254 0.000 2.191 344 E HA 0.599 4.923 4.350 -0.044 0.000 0.278 344 E C -1.738 174.698 176.600 -0.273 0.000 0.972 344 E CA -0.408 55.869 56.400 -0.204 0.000 0.804 344 E CB 2.080 31.683 29.700 -0.161 0.000 1.110 344 E HN 0.459 nan 8.360 nan 0.000 0.394 345 V N 5.649 125.450 119.914 -0.189 0.000 2.531 345 V HA 0.413 4.507 4.120 -0.044 0.000 0.301 345 V C -0.899 175.151 176.094 -0.074 0.000 1.034 345 V CA -0.763 61.423 62.300 -0.190 0.000 0.865 345 V CB 1.637 33.373 31.823 -0.145 0.000 0.995 345 V HN 0.562 nan 8.190 nan 0.000 0.424 346 L N 5.274 126.473 121.223 -0.039 0.000 2.436 346 L HA 0.862 5.176 4.340 -0.044 0.000 0.268 346 L C 0.737 177.678 176.870 0.119 0.000 0.974 346 L CA 0.818 55.678 54.840 0.033 0.000 0.826 346 L CB 1.605 43.672 42.059 0.014 0.000 1.291 346 L HN 0.871 nan 8.230 nan 0.000 0.406 347 A N 4.216 127.112 122.820 0.126 0.000 3.958 347 A HA -0.308 3.986 4.320 -0.044 0.000 0.329 347 A C 1.191 178.941 177.584 0.278 0.000 1.874 347 A CA 2.197 54.328 52.037 0.158 0.000 0.886 347 A CB -2.042 17.022 19.000 0.107 0.000 1.111 347 A HN 1.736 nan 8.150 nan 0.000 0.396 348 G N -0.860 108.102 108.800 0.269 0.000 4.486 348 G HA2 0.484 4.418 3.960 -0.044 0.000 0.306 348 G HA3 0.484 4.418 3.960 -0.044 0.000 0.306 348 G C -0.793 174.380 174.900 0.456 0.000 1.331 348 G CA 0.639 45.971 45.100 0.386 0.000 1.113 348 G HN 0.479 nan 8.290 nan 0.000 0.594 349 D N 0.327 120.962 120.400 0.392 0.000 2.863 349 D HA 0.314 4.928 4.640 -0.044 0.000 0.245 349 D C -1.216 174.942 176.300 -0.237 0.000 1.211 349 D CA -0.356 53.724 54.000 0.133 0.000 0.888 349 D CB 2.744 43.578 40.800 0.058 0.000 1.483 349 D HN 0.033 nan 8.370 nan 0.000 0.533 350 L N 2.668 123.649 121.223 -0.403 0.000 2.318 350 L HA 0.391 4.705 4.340 -0.044 0.000 0.277 350 L C -0.424 176.123 176.870 -0.538 0.000 1.008 350 L CA -0.377 53.995 54.840 -0.780 0.000 0.846 350 L CB 0.799 42.142 42.059 -1.193 0.000 1.220 350 L HN 0.238 nan 8.230 nan 0.000 0.423 351 R N 4.620 124.809 120.500 -0.519 0.000 2.246 351 R HA 0.383 4.696 4.340 -0.044 0.000 0.332 351 R C -1.437 174.600 176.300 -0.438 0.000 0.974 351 R CA -0.501 55.390 56.100 -0.349 0.000 0.837 351 R CB 0.516 30.700 30.300 -0.193 0.000 1.145 351 R HN 0.424 nan 8.270 nan 0.000 0.467 352 F N 2.481 122.320 119.950 -0.186 0.000 2.404 352 F HA 0.139 4.640 4.527 -0.043 0.000 0.359 352 F C 1.070 176.796 175.800 -0.124 0.000 1.134 352 F CA -0.151 57.748 58.000 -0.169 0.000 1.160 352 F CB 1.717 40.583 39.000 -0.223 0.000 1.186 352 F HN 0.396 nan 8.300 nan 0.000 0.526 353 S N 5.647 121.373 115.700 0.044 0.000 3.517 353 S HA 0.222 4.666 4.470 -0.044 0.000 0.284 353 S C -0.406 174.212 174.600 0.031 0.000 1.260 353 S CA -0.315 57.895 58.200 0.017 0.000 0.975 353 S CB -0.979 62.215 63.200 -0.010 0.000 1.540 353 S HN 0.631 nan 8.310 nan 0.000 0.506 354 K N 1.907 122.321 120.400 0.022 0.000 6.826 354 K HA -0.135 4.159 4.320 -0.044 0.000 0.788 354 K C -0.892 175.703 176.600 -0.008 0.000 2.287 354 K CA 0.253 56.538 56.287 -0.003 0.000 1.704 354 K CB -0.920 31.575 32.500 -0.008 0.000 2.053 354 K HN 0.553 nan 8.250 nan 0.000 0.296 355 L N 2.818 124.007 121.223 -0.056 0.000 2.380 355 L HA 0.252 4.566 4.340 -0.044 0.000 0.273 355 L C 0.741 177.564 176.870 -0.077 0.000 1.138 355 L CA -0.107 54.668 54.840 -0.108 0.000 0.832 355 L CB 1.419 43.349 42.059 -0.215 0.000 1.124 355 L HN 0.586 nan 8.230 nan 0.000 0.454 356 S N 2.044 117.706 115.700 -0.063 0.000 2.767 356 S HA 0.412 4.856 4.470 -0.044 0.000 0.300 356 S C 0.946 175.514 174.600 -0.053 0.000 1.123 356 S CA -0.794 57.382 58.200 -0.040 0.000 0.992 356 S CB 1.577 64.772 63.200 -0.008 0.000 1.138 356 S HN 0.518 nan 8.310 nan 0.000 0.550 357 L N 0.698 121.900 121.223 -0.034 0.000 2.217 357 L HA 0.022 4.336 4.340 -0.044 0.000 0.211 357 L C 1.133 177.995 176.870 -0.013 0.000 1.107 357 L CA 1.054 55.876 54.840 -0.030 0.000 0.783 357 L CB -0.271 41.776 42.059 -0.022 0.000 0.919 357 L HN 0.603 nan 8.230 nan 0.000 0.442 358 E N -0.016 120.185 120.200 0.001 0.000 2.461 358 E HA -0.116 4.208 4.350 -0.044 0.000 0.196 358 E C 0.565 177.197 176.600 0.053 0.000 1.129 358 E CA 0.309 56.722 56.400 0.022 0.000 0.902 358 E CB -0.133 29.584 29.700 0.027 0.000 0.963 358 E HN 0.347 nan 8.360 nan 0.000 0.503 359 D N -1.121 119.299 120.400 0.034 0.000 2.454 359 D HA 0.041 4.655 4.640 -0.044 0.000 0.214 359 D C -0.106 176.261 176.300 0.111 0.000 1.088 359 D CA 0.162 54.209 54.000 0.078 0.000 0.855 359 D CB 0.303 41.018 40.800 -0.140 0.000 1.025 359 D HN -0.108 nan 8.370 nan 0.000 0.502 360 S N 1.246 116.967 115.700 0.035 0.000 2.962 360 S HA 0.463 4.906 4.470 -0.044 0.000 0.320 360 S C 0.577 175.216 174.600 0.064 0.000 1.186 360 S CA -0.192 58.035 58.200 0.045 0.000 1.180 360 S CB 0.231 63.434 63.200 0.005 0.000 1.491 360 S HN 0.308 nan 8.310 nan 0.000 0.556 361 G N 1.974 110.852 108.800 0.130 0.000 2.682 361 G HA2 0.555 4.489 3.960 -0.044 0.000 0.303 361 G HA3 0.555 4.489 3.960 -0.044 0.000 0.303 361 G C -1.240 173.693 174.900 0.055 0.000 1.341 361 G CA -0.908 44.199 45.100 0.011 0.000 0.784 361 G HN 0.304 nan 8.290 nan 0.000 0.497 362 M N 0.344 119.897 119.600 -0.078 0.000 2.233 362 M HA 0.517 4.971 4.480 -0.044 0.000 0.355 362 M C -1.357 174.869 176.300 -0.124 0.000 1.191 362 M CA -0.514 54.790 55.300 0.007 0.000 1.101 362 M CB 0.662 33.250 32.600 -0.019 0.000 1.592 362 M HN 0.474 nan 8.290 nan 0.000 0.461 363 Y N 0.648 121.060 120.300 0.187 0.000 2.545 363 Y HA 0.559 5.083 4.550 -0.043 0.000 0.348 363 Y C -0.173 175.796 175.900 0.116 0.000 1.002 363 Y CA -0.743 57.497 58.100 0.233 0.000 1.039 363 Y CB 2.065 40.765 38.460 0.400 0.000 1.271 363 Y HN 0.557 nan 8.280 nan 0.000 0.467 364 Q N 1.358 121.341 119.800 0.306 0.000 2.379 364 Q HA 0.631 4.945 4.340 -0.044 0.000 0.278 364 Q C -1.532 174.395 176.000 -0.121 0.000 1.068 364 Q CA -1.002 54.851 55.803 0.084 0.000 0.816 364 Q CB 2.767 31.593 28.738 0.147 0.000 1.387 364 Q HN 0.848 nan 8.270 nan 0.000 0.413 365 c N -0.573 117.743 118.600 -0.474 0.000 2.376 365 c HA 0.922 5.466 4.570 -0.044 0.000 0.335 365 c C -0.117 173.815 174.090 -0.263 0.000 1.229 365 c CA -0.718 55.112 56.329 -0.832 0.000 1.867 365 c CB 0.349 42.068 42.510 -1.318 0.000 2.319 365 c HN 0.557 nan 8.230 nan 0.000 0.515 366 V N 3.026 122.789 119.914 -0.251 0.000 2.398 366 V HA 0.649 4.742 4.120 -0.044 0.000 0.282 366 V C 0.546 176.516 176.094 -0.207 0.000 1.014 366 V CA -0.082 62.079 62.300 -0.232 0.000 0.838 366 V CB 0.801 32.458 31.823 -0.278 0.000 1.018 366 V HN 1.300 nan 8.190 nan 0.000 0.432 367 A N 4.886 127.558 122.820 -0.247 0.000 2.309 367 A HA 0.901 5.195 4.320 -0.044 0.000 0.298 367 A C -0.049 177.334 177.584 -0.334 0.000 1.165 367 A CA -0.357 51.485 52.037 -0.324 0.000 0.821 367 A CB 0.646 19.302 19.000 -0.574 0.000 1.102 367 A HN 1.009 nan 8.150 nan 0.000 0.500 368 E N 1.630 121.699 120.200 -0.218 0.000 2.363 368 E HA 0.527 4.851 4.350 -0.044 0.000 0.281 368 E C -1.137 175.400 176.600 -0.105 0.000 0.953 368 E CA -0.983 55.317 56.400 -0.167 0.000 0.778 368 E CB 1.323 30.934 29.700 -0.149 0.000 1.220 368 E HN 0.606 nan 8.360 nan 0.000 0.431 369 N N 1.371 120.023 118.700 -0.081 0.000 3.512 369 N HA 0.190 4.903 4.740 -0.044 0.000 0.360 369 N C 0.481 175.946 175.510 -0.075 0.000 1.593 369 N CA -0.533 52.483 53.050 -0.057 0.000 0.672 369 N CB -0.122 38.352 38.487 -0.022 0.000 2.105 369 N HN 0.597 nan 8.380 nan 0.000 0.645 370 K N -1.218 119.112 120.400 -0.117 0.000 2.288 370 K HA 0.020 4.314 4.320 -0.044 0.000 0.201 370 K C 0.628 177.065 176.600 -0.272 0.000 1.048 370 K CA 1.030 57.182 56.287 -0.225 0.000 0.956 370 K CB -0.270 32.026 32.500 -0.339 0.000 0.746 370 K HN 0.407 nan 8.250 nan 0.000 0.461 371 H N 0.186 119.238 119.070 -0.031 0.000 2.553 371 H HA 0.279 4.808 4.556 -0.046 0.000 0.276 371 H C 0.811 176.120 175.328 -0.031 0.000 0.979 371 H CA 1.063 57.097 56.048 -0.023 0.000 1.268 371 H CB 1.192 30.946 29.762 -0.013 0.000 1.450 371 H HN 0.415 nan 8.280 nan 0.000 0.527 372 G N -0.524 108.307 108.800 0.051 0.000 2.506 372 G HA2 0.369 4.303 3.960 -0.044 0.000 0.292 372 G HA3 0.369 4.303 3.960 -0.044 0.000 0.292 372 G C -1.352 173.504 174.900 -0.073 0.000 1.425 372 G CA -0.553 44.545 45.100 -0.003 0.000 0.788 372 G HN 0.010 nan 8.290 nan 0.000 0.490 373 T N 0.977 115.481 114.554 -0.083 0.000 2.890 373 T HA 0.579 4.903 4.350 -0.044 0.000 0.295 373 T C 0.072 174.648 174.700 -0.207 0.000 0.993 373 T CA -0.282 61.708 62.100 -0.183 0.000 0.979 373 T CB 0.855 69.642 68.868 -0.135 0.000 0.967 373 T HN 0.819 nan 8.240 nan 0.000 0.441 374 I N -0.148 120.197 120.570 -0.376 0.000 2.750 374 I HA 0.826 4.970 4.170 -0.044 0.000 0.308 374 I C -1.490 174.504 176.117 -0.205 0.000 1.016 374 I CA -1.369 59.778 61.300 -0.255 0.000 1.098 374 I CB 1.633 39.332 38.000 -0.501 0.000 1.279 374 I HN 0.440 nan 8.210 nan 0.000 0.454 375 Y N 2.355 122.833 120.300 0.298 0.000 2.462 375 Y HA 0.807 5.333 4.550 -0.040 0.000 0.346 375 Y C -0.106 176.030 175.900 0.393 0.000 0.976 375 Y CA -0.851 57.456 58.100 0.343 0.000 1.044 375 Y CB 2.340 40.877 38.460 0.129 0.000 1.230 375 Y HN 0.846 nan 8.280 nan 0.000 0.455 376 A N 1.721 124.651 122.820 0.183 0.000 2.408 376 A HA 0.789 5.083 4.320 -0.044 0.000 0.295 376 A C -1.000 176.468 177.584 -0.194 0.000 1.040 376 A CA -0.603 51.295 52.037 -0.232 0.000 0.707 376 A CB 1.033 19.428 19.000 -1.009 0.000 1.235 376 A HN 0.730 nan 8.150 nan 0.000 0.418 377 S N 0.729 116.368 115.700 -0.101 0.000 2.599 377 S HA 0.983 5.427 4.470 -0.044 0.000 0.294 377 S C -0.354 174.206 174.600 -0.068 0.000 1.094 377 S CA -0.154 58.021 58.200 -0.042 0.000 0.931 377 S CB 1.964 65.210 63.200 0.076 0.000 1.093 377 S HN 2.398 nan 8.310 nan 0.000 0.488 378 A N 0.613 123.413 122.820 -0.034 0.000 2.612 378 A HA 0.749 5.043 4.320 -0.044 0.000 0.293 378 A C -1.323 176.374 177.584 0.188 0.000 1.075 378 A CA -0.733 51.318 52.037 0.023 0.000 0.680 378 A CB 1.353 20.290 19.000 -0.104 0.000 1.279 378 A HN 0.918 nan 8.150 nan 0.000 0.411 379 E N 0.544 120.890 120.200 0.243 0.000 2.175 379 E HA 0.521 4.845 4.350 -0.044 0.000 0.278 379 E C -1.559 175.273 176.600 0.387 0.000 0.969 379 E CA -0.643 55.931 56.400 0.290 0.000 0.796 379 E CB 1.245 31.059 29.700 0.191 0.000 1.104 379 E HN 0.572 nan 8.360 nan 0.000 0.395 380 L N 3.779 125.253 121.223 0.418 0.000 2.295 380 L HA 0.612 4.926 4.340 -0.044 0.000 0.285 380 L C -1.217 175.713 176.870 0.100 0.000 1.035 380 L CA -0.314 54.663 54.840 0.228 0.000 0.806 380 L CB 1.387 43.541 42.059 0.158 0.000 1.214 380 L HN 0.560 nan 8.230 nan 0.000 0.426 381 A N 5.561 128.389 122.820 0.013 0.000 2.545 381 A HA 0.619 4.913 4.320 -0.044 0.000 0.300 381 A C -1.050 176.501 177.584 -0.055 0.000 1.252 381 A CA -0.533 51.503 52.037 -0.002 0.000 0.753 381 A CB 0.531 19.546 19.000 0.024 0.000 1.144 381 A HN 0.459 nan 8.150 nan 0.000 0.457 382 V N 3.014 122.884 119.914 -0.073 0.000 2.508 382 V HA 0.262 4.356 4.120 -0.044 0.000 0.281 382 V C 0.236 176.293 176.094 -0.061 0.000 1.041 382 V CA 0.234 62.476 62.300 -0.097 0.000 1.016 382 V CB 0.599 32.353 31.823 -0.115 0.000 0.984 382 V HN 0.919 nan 8.190 nan 0.000 0.478 383 Q N 2.459 122.223 119.800 -0.060 0.000 2.413 383 Q HA 0.818 5.132 4.340 -0.044 0.000 0.276 383 Q C -0.366 175.610 176.000 -0.040 0.000 1.099 383 Q CA -0.678 55.100 55.803 -0.041 0.000 0.814 383 Q CB 2.671 31.388 28.738 -0.034 0.000 1.379 383 Q HN 0.853 nan 8.270 nan 0.000 0.436 384 A N 0.000 122.802 122.820 -0.030 0.000 2.254 384 A HA 0.000 4.294 4.320 -0.044 0.000 0.244 384 A CA 0.000 52.020 52.037 -0.027 0.000 0.836 384 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 384 A HN 0.000 nan 8.150 nan 0.000 0.486