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 2x8k_1_A DATA FIRST_RESID 9 DATA SEQUENCE KVFTMMYDGQ DLTDYFLVQE VRGRSVYSIE MGKRTIAGVD GGVITTESLP DATA SEQUENCE ARELEVDAIV FGDGTETDLR RRIEYLNFLL HRDTDVPITF SDEPSRTYYG DATA SEQUENCE RYEFATEGDX XXGFHKVTLN FYCQDPLKYG PEVTTDVTTA STPVKNTGLA DATA SEQUENCE VTNPTIRCVF STSATEYEMQ LLDGSTVVKF LKVVYGFNTG DTLVIDCHER DATA SEQUENCE SVTLNGQDIM PALLIQSDWI QLKPQVNTYL KATQPSTIVF TEKFL 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.630 176.600 0.049 0.000 0.988 9 K CA 0.000 56.302 56.287 0.025 0.000 0.838 9 K CB 0.000 32.511 32.500 0.019 0.000 1.064 10 V N -1.465 118.487 119.914 0.064 0.000 3.611 10 V HA 0.711 4.831 4.120 0.000 0.000 0.296 10 V C 0.915 177.098 176.094 0.149 0.000 1.091 10 V CA -0.869 61.502 62.300 0.118 0.000 1.103 10 V CB 0.405 32.312 31.823 0.141 0.000 1.157 10 V HN 0.900 nan 8.190 nan 0.000 0.471 11 F N 2.500 122.487 119.950 0.063 0.000 2.502 11 F HA 0.459 4.986 4.527 0.000 0.000 0.371 11 F C 0.732 176.582 175.800 0.084 0.000 1.083 11 F CA 0.146 58.192 58.000 0.076 0.000 1.174 11 F CB 0.001 39.051 39.000 0.084 0.000 1.096 11 F HN 0.887 nan 8.300 nan 0.000 0.545 12 T N 5.189 119.482 114.554 -0.435 0.000 2.824 12 T HA 0.469 4.819 4.350 0.000 0.000 0.280 12 T C -0.435 173.963 174.700 -0.504 0.000 0.995 12 T CA -1.008 60.890 62.100 -0.338 0.000 1.009 12 T CB 1.555 70.317 68.868 -0.177 0.000 0.955 12 T HN 0.783 nan 8.240 nan 0.000 0.452 13 M N 4.297 123.745 119.600 -0.254 0.000 2.243 13 M HA 0.512 4.992 4.480 0.000 0.000 0.324 13 M C -1.479 174.704 176.300 -0.196 0.000 1.031 13 M CA -0.888 54.281 55.300 -0.220 0.000 0.949 13 M CB 1.353 33.973 32.600 0.033 0.000 1.615 13 M HN 0.527 nan 8.290 nan 0.000 0.430 14 M N 5.458 124.906 119.600 -0.254 0.000 2.167 14 M HA 0.299 4.780 4.480 0.000 0.000 0.333 14 M C -1.657 174.569 176.300 -0.123 0.000 1.030 14 M CA -0.394 54.814 55.300 -0.153 0.000 0.963 14 M CB 0.949 33.455 32.600 -0.157 0.000 1.589 14 M HN 0.711 nan 8.290 nan 0.000 0.431 15 Y N 3.093 123.291 120.300 -0.170 0.000 2.338 15 Y HA 0.294 4.844 4.550 0.000 0.000 0.328 15 Y C 0.183 176.031 175.900 -0.086 0.000 0.965 15 Y CA -0.261 57.757 58.100 -0.137 0.000 1.208 15 Y CB 0.694 39.116 38.460 -0.063 0.000 1.132 15 Y HN 0.872 nan 8.280 nan 0.000 0.469 16 D N 4.632 124.811 120.400 -0.368 0.000 2.772 16 D HA -0.185 4.455 4.640 0.000 0.000 0.233 16 D C 1.056 177.267 176.300 -0.149 0.000 1.143 16 D CA 1.973 55.792 54.000 -0.302 0.000 0.700 16 D CB -1.198 39.357 40.800 -0.408 0.000 1.076 16 D HN 1.373 nan 8.370 nan 0.000 0.430 17 G N -0.466 108.267 108.800 -0.111 0.000 2.155 17 G HA2 -0.355 3.606 3.960 0.000 0.000 0.257 17 G HA3 -0.355 3.606 3.960 0.000 0.000 0.257 17 G C 0.123 175.007 174.900 -0.027 0.000 0.983 17 G CA 0.749 45.809 45.100 -0.065 0.000 0.676 17 G HN 0.593 nan 8.290 nan 0.000 0.528 18 Q N 0.165 119.961 119.800 -0.007 0.000 2.293 18 Q HA 0.458 4.798 4.340 0.000 0.000 0.261 18 Q C -0.862 175.171 176.000 0.056 0.000 0.960 18 Q CA -0.818 55.014 55.803 0.048 0.000 0.882 18 Q CB 1.786 30.558 28.738 0.057 0.000 1.275 18 Q HN 0.180 nan 8.270 nan 0.000 0.445 19 D N 3.322 123.769 120.400 0.077 0.000 2.402 19 D HA 0.063 4.703 4.640 0.000 0.000 0.235 19 D C 0.438 176.792 176.300 0.090 0.000 1.226 19 D CA 0.115 54.138 54.000 0.038 0.000 0.918 19 D CB 0.692 41.502 40.800 0.017 0.000 1.043 19 D HN 0.623 nan 8.370 nan 0.000 0.506 20 L N 2.515 123.728 121.223 -0.016 0.000 2.201 20 L HA -0.126 4.214 4.340 0.000 0.000 0.212 20 L C 2.254 178.781 176.870 -0.572 0.000 1.105 20 L CA 1.188 55.935 54.840 -0.155 0.000 0.775 20 L CB -0.548 41.430 42.059 -0.135 0.000 0.913 20 L HN 0.442 nan 8.230 nan 0.000 0.440 21 T N -4.745 109.533 114.554 -0.460 0.000 3.155 21 T HA -0.083 4.267 4.350 0.000 0.000 0.264 21 T C 1.014 175.620 174.700 -0.156 0.000 1.160 21 T CA 0.525 62.377 62.100 -0.414 0.000 1.075 21 T CB -0.311 68.485 68.868 -0.120 0.000 0.921 21 T HN 0.171 nan 8.240 nan 0.000 0.533 22 D N 0.085 120.401 120.400 -0.141 0.000 2.348 22 D HA 0.118 4.758 4.640 0.000 0.000 0.211 22 D C 0.651 176.733 176.300 -0.363 0.000 0.998 22 D CA 0.555 54.434 54.000 -0.202 0.000 0.873 22 D CB 0.024 40.591 40.800 -0.388 0.000 0.925 22 D HN 0.593 nan 8.370 nan 0.000 0.524 23 Y N -1.032 119.165 120.300 -0.171 0.000 2.483 23 Y HA 0.215 4.765 4.550 0.000 0.000 0.258 23 Y C 0.511 176.043 175.900 -0.613 0.000 1.083 23 Y CA -0.528 57.454 58.100 -0.197 0.000 1.283 23 Y CB 0.382 38.808 38.460 -0.056 0.000 1.178 23 Y HN -0.173 nan 8.280 nan 0.000 0.515 24 F N -2.395 117.199 119.950 -0.593 0.000 2.685 24 F HA 0.663 5.190 4.527 0.000 0.000 0.315 24 F C -1.720 173.765 175.800 -0.525 0.000 1.126 24 F CA -1.737 55.797 58.000 -0.777 0.000 0.950 24 F CB 1.430 40.245 39.000 -0.309 0.000 1.360 24 F HN -0.424 nan 8.300 nan 0.000 0.469 25 L N 3.218 124.443 121.223 0.002 0.000 2.313 25 L HA 0.568 4.908 4.340 0.000 0.000 0.283 25 L C -1.010 176.000 176.870 0.233 0.000 1.013 25 L CA -0.861 54.093 54.840 0.190 0.000 0.816 25 L CB 1.827 44.006 42.059 0.201 0.000 1.236 25 L HN 0.656 nan 8.230 nan 0.000 0.419 26 V N 6.404 126.486 119.914 0.279 0.000 2.389 26 V HA 0.158 4.278 4.120 0.000 0.000 0.264 26 V C 1.137 177.231 176.094 0.001 0.000 1.049 26 V CA -0.181 62.230 62.300 0.185 0.000 0.932 26 V CB 1.151 33.165 31.823 0.318 0.000 1.011 26 V HN 0.847 nan 8.190 nan 0.000 0.475 27 Q N 3.477 123.252 119.800 -0.041 0.000 1.994 27 Q HA -0.009 4.331 4.340 0.000 0.000 0.198 27 Q C 0.395 176.314 176.000 -0.136 0.000 0.976 27 Q CA 1.305 57.063 55.803 -0.074 0.000 0.828 27 Q CB 0.406 29.105 28.738 -0.065 0.000 0.894 27 Q HN 0.972 nan 8.270 nan 0.000 0.432 28 E N -1.642 118.469 120.200 -0.147 0.000 2.407 28 E HA 0.488 4.838 4.350 0.000 0.000 0.279 28 E C -1.477 175.013 176.600 -0.184 0.000 1.012 28 E CA -0.667 55.618 56.400 -0.192 0.000 0.800 28 E CB 1.789 31.405 29.700 -0.140 0.000 1.276 28 E HN -0.164 nan 8.360 nan 0.000 0.452 29 V N 1.980 121.748 119.914 -0.244 0.000 2.325 29 V HA 0.428 4.548 4.120 0.000 0.000 0.280 29 V C -0.195 175.772 176.094 -0.211 0.000 1.016 29 V CA -0.627 61.521 62.300 -0.252 0.000 0.818 29 V CB 0.844 32.385 31.823 -0.470 0.000 1.019 29 V HN 0.578 nan 8.190 nan 0.000 0.434 30 R N 2.220 122.640 120.500 -0.132 0.000 2.549 30 R HA 0.720 5.060 4.340 0.000 0.000 0.267 30 R C 1.201 177.457 176.300 -0.073 0.000 1.045 30 R CA 0.262 56.307 56.100 -0.091 0.000 1.115 30 R CB 1.244 31.509 30.300 -0.059 0.000 1.121 30 R HN 0.946 nan 8.270 nan 0.000 0.543 31 G N 0.820 109.597 108.800 -0.039 0.000 2.184 31 G HA2 -0.232 3.729 3.960 0.000 0.000 0.206 31 G HA3 -0.232 3.729 3.960 0.000 0.000 0.206 31 G C 0.201 175.132 174.900 0.052 0.000 0.995 31 G CA 0.091 45.193 45.100 0.003 0.000 0.651 31 G HN 0.605 nan 8.290 nan 0.000 0.511 32 R N -0.059 120.453 120.500 0.021 0.000 2.776 32 R HA 0.667 5.008 4.340 0.000 0.000 0.391 32 R C -0.036 176.322 176.300 0.096 0.000 1.116 32 R CA 0.335 56.499 56.100 0.107 0.000 1.056 32 R CB 0.581 30.943 30.300 0.103 0.000 1.369 32 R HN 0.225 nan 8.270 nan 0.000 0.590 33 S N -0.025 115.728 115.700 0.087 0.000 2.786 33 S HA 0.412 4.882 4.470 0.000 0.000 0.302 33 S C -0.053 174.613 174.600 0.110 0.000 1.080 33 S CA -0.556 57.685 58.200 0.067 0.000 0.925 33 S CB 1.258 64.473 63.200 0.025 0.000 1.325 33 S HN 0.150 nan 8.310 nan 0.000 0.576 34 V N 2.920 122.882 119.914 0.080 0.000 2.539 34 V HA -0.002 4.118 4.120 0.000 0.000 0.294 34 V C -0.170 175.995 176.094 0.118 0.000 0.994 34 V CA 0.494 62.852 62.300 0.096 0.000 1.169 34 V CB -1.587 30.271 31.823 0.057 0.000 0.898 34 V HN 0.656 nan 8.190 nan 0.000 0.471 35 Y N 4.211 124.534 120.300 0.039 0.000 2.497 35 Y HA 0.171 4.721 4.550 0.000 0.000 0.334 35 Y C 1.158 177.079 175.900 0.035 0.000 1.199 35 Y CA 0.686 58.811 58.100 0.043 0.000 1.425 35 Y CB 0.882 39.371 38.460 0.049 0.000 1.291 35 Y HN 0.720 nan 8.280 nan 0.000 0.562 36 S N 4.312 119.902 115.700 -0.183 0.000 2.687 36 S HA 0.618 5.088 4.470 0.000 0.000 0.283 36 S C -0.848 173.772 174.600 0.034 0.000 1.170 36 S CA -0.630 57.528 58.200 -0.069 0.000 1.008 36 S CB 0.948 64.069 63.200 -0.131 0.000 1.026 36 S HN 0.487 nan 8.310 nan 0.000 0.541 37 I N 1.616 122.216 120.570 0.050 0.000 2.465 37 I HA 0.284 4.454 4.170 0.000 0.000 0.291 37 I C -0.368 175.778 176.117 0.048 0.000 1.014 37 I CA -0.544 60.803 61.300 0.078 0.000 1.093 37 I CB 1.693 39.740 38.000 0.077 0.000 1.267 37 I HN 0.388 nan 8.210 nan 0.000 0.431 38 E N 7.164 127.399 120.200 0.057 0.000 2.223 38 E HA 0.393 4.743 4.350 0.000 0.000 0.282 38 E C -0.787 175.836 176.600 0.038 0.000 1.046 38 E CA 0.068 56.494 56.400 0.043 0.000 0.857 38 E CB 1.258 30.988 29.700 0.051 0.000 1.055 38 E HN 0.453 nan 8.360 nan 0.000 0.409 39 M N 1.160 120.778 119.600 0.029 0.000 2.321 39 M HA 0.346 4.826 4.480 0.000 0.000 0.315 39 M C 0.299 176.611 176.300 0.020 0.000 1.052 39 M CA -0.771 54.544 55.300 0.025 0.000 0.936 39 M CB 2.348 34.961 32.600 0.022 0.000 1.639 39 M HN 0.446 nan 8.290 nan 0.000 0.433 40 G N 3.238 112.049 108.800 0.019 0.000 2.391 40 G HA2 0.438 4.398 3.960 0.000 0.000 0.305 40 G HA3 0.438 4.398 3.960 0.000 0.000 0.305 40 G C -0.669 174.239 174.900 0.014 0.000 1.072 40 G CA -0.381 44.729 45.100 0.016 0.000 1.016 40 G HN 0.572 nan 8.290 nan 0.000 0.418 41 K N 1.642 122.049 120.400 0.012 0.000 2.159 41 K HA 0.516 4.836 4.320 0.000 0.000 0.266 41 K C 0.098 176.703 176.600 0.008 0.000 0.975 41 K CA -0.618 55.675 56.287 0.010 0.000 0.865 41 K CB 2.089 34.595 32.500 0.009 0.000 1.087 41 K HN 0.487 nan 8.250 nan 0.000 0.446 42 R N 1.664 122.169 120.500 0.008 0.000 2.513 42 R HA 0.361 4.702 4.340 0.000 0.000 0.301 42 R C -1.261 175.043 176.300 0.006 0.000 0.968 42 R CA -0.436 55.668 56.100 0.007 0.000 0.872 42 R CB 1.385 31.689 30.300 0.007 0.000 1.177 42 R HN 0.862 nan 8.270 nan 0.000 0.444 43 T N 1.523 116.080 114.554 0.005 0.000 2.887 43 T HA 0.603 4.954 4.350 0.000 0.000 0.288 43 T C -0.296 174.407 174.700 0.004 0.000 1.021 43 T CA -0.770 61.333 62.100 0.004 0.000 1.000 43 T CB 1.500 70.370 68.868 0.004 0.000 1.034 43 T HN 0.313 nan 8.240 nan 0.000 0.467 44 I N 2.099 122.672 120.570 0.004 0.000 2.433 44 I HA 0.590 4.760 4.170 0.000 0.000 0.292 44 I C 0.643 176.761 176.117 0.003 0.000 1.001 44 I CA -0.957 60.345 61.300 0.003 0.000 1.119 44 I CB 1.619 39.621 38.000 0.003 0.000 1.289 44 I HN 0.996 nan 8.210 nan 0.000 0.438 45 A N 4.337 127.159 122.820 0.002 0.000 2.520 45 A HA 0.481 4.801 4.320 0.000 0.000 0.245 45 A C 1.359 178.944 177.584 0.002 0.000 1.072 45 A CA 0.740 52.778 52.037 0.002 0.000 0.761 45 A CB -0.627 18.373 19.000 0.002 0.000 1.004 45 A HN 1.461 nan 8.150 nan 0.000 0.499 46 G N 1.006 109.807 108.800 0.002 0.000 2.225 46 G HA2 -0.186 3.774 3.960 0.000 0.000 0.254 46 G HA3 -0.186 3.774 3.960 0.000 0.000 0.254 46 G C 0.188 175.089 174.900 0.002 0.000 0.988 46 G CA 0.187 45.289 45.100 0.002 0.000 0.625 46 G HN 1.565 nan 8.290 nan 0.000 0.527 47 V N 2.446 122.361 119.914 0.003 0.000 2.370 47 V HA 0.438 4.558 4.120 0.000 0.000 0.279 47 V C -0.061 176.035 176.094 0.003 0.000 1.029 47 V CA -1.236 61.066 62.300 0.003 0.000 0.870 47 V CB 1.529 33.354 31.823 0.003 0.000 0.984 47 V HN 0.248 nan 8.190 nan 0.000 0.451 48 D N 3.814 124.216 120.400 0.003 0.000 2.443 48 D HA 0.431 5.071 4.640 0.000 0.000 0.239 48 D C 0.828 177.130 176.300 0.004 0.000 1.136 48 D CA 1.769 55.771 54.000 0.003 0.000 0.879 48 D CB 1.077 41.879 40.800 0.003 0.000 1.195 48 D HN 1.036 nan 8.370 nan 0.000 0.443 49 G N 0.414 109.217 108.800 0.004 0.000 2.741 49 G HA2 0.272 4.232 3.960 0.000 0.000 0.222 49 G HA3 0.272 4.232 3.960 0.000 0.000 0.222 49 G C 0.052 174.955 174.900 0.005 0.000 1.364 49 G CA -0.391 44.712 45.100 0.005 0.000 0.866 49 G HN 0.826 nan 8.290 nan 0.000 0.555 50 G N -2.465 106.338 108.800 0.006 0.000 2.733 50 G HA2 0.800 4.760 3.960 0.000 0.000 0.288 50 G HA3 0.800 4.760 3.960 0.000 0.000 0.288 50 G C -1.425 173.479 174.900 0.007 0.000 1.373 50 G CA 0.160 45.264 45.100 0.006 0.000 0.895 50 G HN 1.564 nan 8.290 nan 0.000 0.479 51 V N 0.780 120.698 119.914 0.007 0.000 2.525 51 V HA 0.340 4.461 4.120 0.000 0.000 0.299 51 V C -0.230 175.870 176.094 0.009 0.000 1.034 51 V CA -0.520 61.785 62.300 0.008 0.000 0.863 51 V CB 1.503 33.331 31.823 0.007 0.000 0.999 51 V HN 0.629 nan 8.190 nan 0.000 0.423 52 I N 4.603 125.179 120.570 0.011 0.000 2.517 52 I HA 0.149 4.319 4.170 0.000 0.000 0.285 52 I C 1.585 177.710 176.117 0.012 0.000 1.106 52 I CA 0.501 61.809 61.300 0.012 0.000 1.402 52 I CB 1.405 39.413 38.000 0.014 0.000 1.399 52 I HN 0.880 nan 8.210 nan 0.000 0.535 53 T N -0.024 114.538 114.554 0.013 0.000 3.042 53 T HA 0.148 4.499 4.350 0.000 0.000 0.245 53 T C 0.649 175.358 174.700 0.014 0.000 1.029 53 T CA 0.417 62.525 62.100 0.012 0.000 1.120 53 T CB 0.199 69.074 68.868 0.011 0.000 0.917 53 T HN 0.618 nan 8.240 nan 0.000 0.467 54 T N -0.873 113.691 114.554 0.017 0.000 2.883 54 T HA 0.722 5.072 4.350 0.000 0.000 0.301 54 T C -1.628 173.086 174.700 0.023 0.000 1.158 54 T CA -0.844 61.268 62.100 0.019 0.000 1.007 54 T CB 2.960 71.840 68.868 0.020 0.000 1.186 54 T HN 0.236 nan 8.240 nan 0.000 0.499 55 E N 0.663 120.879 120.200 0.026 0.000 2.287 55 E HA 0.574 4.924 4.350 0.000 0.000 0.274 55 E C -1.480 175.142 176.600 0.037 0.000 0.896 55 E CA -0.637 55.782 56.400 0.032 0.000 0.788 55 E CB 1.828 31.545 29.700 0.029 0.000 1.244 55 E HN 0.937 nan 8.360 nan 0.000 0.408 56 S N 2.340 118.069 115.700 0.049 0.000 2.556 56 S HA 0.499 4.969 4.470 0.000 0.000 0.271 56 S C -1.206 173.445 174.600 0.087 0.000 1.135 56 S CA -0.957 57.278 58.200 0.058 0.000 0.858 56 S CB 1.163 64.395 63.200 0.054 0.000 1.114 56 S HN 0.284 nan 8.310 nan 0.000 0.468 57 L N 3.384 124.667 121.223 0.100 0.000 2.313 57 L HA 0.482 4.822 4.340 0.000 0.000 0.282 57 L C -1.775 175.217 176.870 0.204 0.000 1.092 57 L CA -1.426 53.519 54.840 0.175 0.000 0.831 57 L CB -0.080 42.042 42.059 0.106 0.000 1.159 57 L HN 0.587 nan 8.230 nan 0.000 0.442 58 P HA 0.196 nan 4.420 nan 0.000 0.273 58 P C -0.807 176.645 177.300 0.254 0.000 1.250 58 P CA -0.615 62.600 63.100 0.192 0.000 0.793 58 P CB 0.639 32.401 31.700 0.104 0.000 1.011 59 A N 1.495 124.422 122.820 0.178 0.000 2.406 59 A HA 0.234 4.554 4.320 0.000 0.000 0.243 59 A C 0.563 178.236 177.584 0.148 0.000 1.082 59 A CA -0.274 51.815 52.037 0.087 0.000 0.786 59 A CB -0.108 18.862 19.000 -0.051 0.000 1.029 59 A HN 0.639 nan 8.150 nan 0.000 0.495 60 R N 0.758 121.320 120.500 0.103 0.000 2.368 60 R HA 0.352 4.692 4.340 0.000 0.000 0.302 60 R C -1.063 175.314 176.300 0.128 0.000 1.002 60 R CA -0.332 55.897 56.100 0.215 0.000 0.929 60 R CB 0.724 31.226 30.300 0.338 0.000 1.073 60 R HN 0.706 nan 8.270 nan 0.000 0.464 61 E N 5.124 125.419 120.200 0.159 0.000 2.145 61 E HA 0.211 4.561 4.350 0.000 0.000 0.262 61 E C -0.933 175.741 176.600 0.124 0.000 0.883 61 E CA -0.603 55.903 56.400 0.176 0.000 0.748 61 E CB 1.548 31.359 29.700 0.185 0.000 1.140 61 E HN 0.559 nan 8.360 nan 0.000 0.417 62 L N 3.687 125.001 121.223 0.152 0.000 2.276 62 L HA 0.260 4.600 4.340 0.000 0.000 0.286 62 L C 0.440 177.401 176.870 0.152 0.000 1.061 62 L CA -0.267 54.642 54.840 0.115 0.000 0.807 62 L CB 0.724 42.849 42.059 0.110 0.000 1.177 62 L HN 0.302 nan 8.230 nan 0.000 0.429 63 E N 4.489 124.723 120.200 0.057 0.000 2.141 63 E HA 0.340 4.690 4.350 0.000 0.000 0.259 63 E C -1.171 175.442 176.600 0.020 0.000 0.883 63 E CA -0.690 55.723 56.400 0.022 0.000 0.744 63 E CB 2.060 31.738 29.700 -0.038 0.000 1.150 63 E HN 0.185 nan 8.360 nan 0.000 0.420 64 V N 3.158 123.128 119.914 0.094 0.000 2.364 64 V HA 0.093 4.213 4.120 0.000 0.000 0.272 64 V C -0.064 176.000 176.094 -0.049 0.000 1.036 64 V CA -0.628 61.712 62.300 0.066 0.000 0.880 64 V CB 0.995 32.952 31.823 0.225 0.000 0.991 64 V HN 0.627 nan 8.190 nan 0.000 0.460 65 D N 4.880 125.235 120.400 -0.075 0.000 2.380 65 D HA 0.570 5.210 4.640 0.000 0.000 0.230 65 D C 0.107 176.337 176.300 -0.117 0.000 1.154 65 D CA 0.325 54.264 54.000 -0.102 0.000 0.859 65 D CB 1.915 42.666 40.800 -0.082 0.000 1.045 65 D HN 0.688 nan 8.370 nan 0.000 0.495 66 A N 2.885 125.588 122.820 -0.194 0.000 2.386 66 A HA 0.751 5.071 4.320 0.000 0.000 0.308 66 A C -0.427 177.048 177.584 -0.183 0.000 1.128 66 A CA -0.689 51.223 52.037 -0.208 0.000 0.789 66 A CB 1.246 19.894 19.000 -0.586 0.000 1.325 66 A HN 0.529 nan 8.150 nan 0.000 0.437 67 I N 1.204 121.688 120.570 -0.144 0.000 2.382 67 I HA 0.271 4.441 4.170 0.000 0.000 0.286 67 I C -0.757 175.267 176.117 -0.155 0.000 1.002 67 I CA -0.709 60.455 61.300 -0.227 0.000 1.135 67 I CB 1.972 39.707 38.000 -0.441 0.000 1.288 67 I HN 0.299 nan 8.210 nan 0.000 0.448 68 V N 7.373 127.243 119.914 -0.073 0.000 2.387 68 V HA 0.071 4.191 4.120 0.000 0.000 0.260 68 V C -0.113 176.023 176.094 0.070 0.000 1.054 68 V CA -0.452 61.821 62.300 -0.045 0.000 0.967 68 V CB -0.611 31.207 31.823 -0.007 0.000 1.036 68 V HN 0.414 nan 8.190 nan 0.000 0.481 69 F N 2.820 122.855 119.950 0.142 0.000 2.506 69 F HA 0.645 5.172 4.527 0.000 0.000 0.371 69 F C 0.987 176.868 175.800 0.135 0.000 1.078 69 F CA -1.405 56.685 58.000 0.150 0.000 1.195 69 F CB -0.512 38.553 39.000 0.108 0.000 1.099 69 F HN 0.483 nan 8.300 nan 0.000 0.548 70 G N 1.898 110.938 108.800 0.399 0.000 2.491 70 G HA2 0.045 4.005 3.960 0.000 0.000 0.242 70 G HA3 0.045 4.005 3.960 0.000 0.000 0.242 70 G C -0.010 175.012 174.900 0.204 0.000 1.266 70 G CA -0.525 44.724 45.100 0.248 0.000 0.844 70 G HN 0.867 nan 8.290 nan 0.000 0.571 71 D N 0.997 121.475 120.400 0.131 0.000 2.561 71 D HA 0.232 4.872 4.640 0.000 0.000 0.232 71 D C 1.733 178.075 176.300 0.069 0.000 1.198 71 D CA 0.798 54.851 54.000 0.087 0.000 0.826 71 D CB -0.246 40.595 40.800 0.067 0.000 0.992 71 D HN 0.726 nan 8.370 nan 0.000 0.490 72 G N 1.082 109.935 108.800 0.089 0.000 4.754 72 G HA2 -0.368 3.592 3.960 0.000 0.000 0.222 72 G HA3 -0.368 3.592 3.960 0.000 0.000 0.222 72 G C 0.789 175.730 174.900 0.067 0.000 1.377 72 G CA 0.782 45.926 45.100 0.073 0.000 0.942 72 G HN 0.533 nan 8.290 nan 0.000 0.671 73 T N 0.011 114.596 114.554 0.051 0.000 2.856 73 T HA 0.493 4.843 4.350 0.000 0.000 0.306 73 T C 1.265 175.994 174.700 0.048 0.000 1.062 73 T CA 1.064 63.190 62.100 0.044 0.000 1.083 73 T CB 1.354 70.241 68.868 0.031 0.000 0.984 73 T HN 0.283 nan 8.240 nan 0.000 0.542 74 E N 1.135 121.361 120.200 0.043 0.000 2.076 74 E HA -0.024 4.326 4.350 0.000 0.000 0.190 74 E C 2.373 178.989 176.600 0.028 0.000 0.979 74 E CA 1.415 57.840 56.400 0.041 0.000 0.807 74 E CB -0.706 29.020 29.700 0.043 0.000 0.761 74 E HN 0.887 nan 8.360 nan 0.000 0.454 75 T N 1.416 115.985 114.554 0.025 0.000 2.788 75 T HA -0.129 4.221 4.350 0.000 0.000 0.268 75 T C 1.249 175.962 174.700 0.022 0.000 1.044 75 T CA 1.420 63.533 62.100 0.021 0.000 1.139 75 T CB -0.237 68.642 68.868 0.018 0.000 0.867 75 T HN 0.053 nan 8.240 nan 0.000 0.454 76 D N 0.858 121.273 120.400 0.025 0.000 2.117 76 D HA -0.033 4.608 4.640 0.000 0.000 0.197 76 D C 1.930 178.250 176.300 0.035 0.000 0.987 76 D CA 0.449 54.467 54.000 0.030 0.000 0.829 76 D CB -0.423 40.397 40.800 0.033 0.000 0.961 76 D HN 0.178 nan 8.370 nan 0.000 0.460 77 L N 0.817 122.052 121.223 0.020 0.000 2.017 77 L HA -0.117 4.223 4.340 0.000 0.000 0.208 77 L C 1.991 178.857 176.870 -0.007 0.000 1.073 77 L CA 1.649 56.481 54.840 -0.014 0.000 0.745 77 L CB -0.202 41.808 42.059 -0.080 0.000 0.894 77 L HN -0.116 nan 8.230 nan 0.000 0.432 78 R N -0.187 120.315 120.500 0.004 0.000 2.091 78 R HA -0.156 4.184 4.340 0.000 0.000 0.238 78 R C 2.356 178.675 176.300 0.032 0.000 1.136 78 R CA 1.746 57.854 56.100 0.013 0.000 0.959 78 R CB -0.691 29.619 30.300 0.016 0.000 0.856 78 R HN 0.415 nan 8.270 nan 0.000 0.437 79 R N 0.219 120.743 120.500 0.041 0.000 2.115 79 R HA 0.021 4.361 4.340 0.000 0.000 0.226 79 R C 2.457 178.819 176.300 0.104 0.000 1.100 79 R CA 0.922 57.058 56.100 0.060 0.000 0.980 79 R CB -0.084 30.241 30.300 0.041 0.000 0.875 79 R HN 0.171 nan 8.270 nan 0.000 0.445 80 R N 0.067 120.631 120.500 0.107 0.000 2.075 80 R HA -0.058 4.282 4.340 0.000 0.000 0.232 80 R C 2.153 178.557 176.300 0.173 0.000 1.126 80 R CA 1.340 57.547 56.100 0.178 0.000 0.963 80 R CB -0.329 30.072 30.300 0.167 0.000 0.858 80 R HN 0.160 nan 8.270 nan 0.000 0.435 81 I N 1.067 121.691 120.570 0.089 0.000 2.226 81 I HA -0.266 3.904 4.170 0.000 0.000 0.245 81 I C 2.140 178.286 176.117 0.048 0.000 1.100 81 I CA 1.471 62.799 61.300 0.047 0.000 1.374 81 I CB -0.126 37.879 38.000 0.008 0.000 1.057 81 I HN 0.203 nan 8.210 nan 0.000 0.413 82 E N -0.470 119.773 120.200 0.072 0.000 2.085 82 E HA -0.289 4.061 4.350 0.000 0.000 0.194 82 E C 2.063 178.727 176.600 0.105 0.000 0.994 82 E CA 1.560 58.004 56.400 0.073 0.000 0.801 82 E CB -0.190 29.555 29.700 0.075 0.000 0.743 82 E HN 0.485 nan 8.360 nan 0.000 0.453 83 Y N 0.954 121.274 120.300 0.034 0.000 2.242 83 Y HA -0.131 4.419 4.550 0.000 0.000 0.291 83 Y C 2.033 177.945 175.900 0.020 0.000 1.137 83 Y CA 1.005 59.139 58.100 0.057 0.000 1.181 83 Y CB -0.050 38.443 38.460 0.054 0.000 0.989 83 Y HN 0.021 nan 8.280 nan 0.000 0.527 84 L N 0.102 121.318 121.223 -0.010 0.000 2.083 84 L HA -0.274 4.066 4.340 0.000 0.000 0.209 84 L C 1.802 178.557 176.870 -0.191 0.000 1.083 84 L CA 1.596 56.349 54.840 -0.145 0.000 0.752 84 L CB -0.507 41.533 42.059 -0.032 0.000 0.899 84 L HN 0.340 nan 8.230 nan 0.000 0.433 85 N N -0.209 118.421 118.700 -0.117 0.000 2.166 85 N HA -0.236 4.504 4.740 0.000 0.000 0.186 85 N C 1.690 177.165 175.510 -0.058 0.000 1.019 85 N CA 1.356 54.339 53.050 -0.113 0.000 0.856 85 N CB -0.422 38.039 38.487 -0.043 0.000 0.993 85 N HN 0.306 nan 8.380 nan 0.000 0.426 86 F N 1.964 121.785 119.950 -0.216 0.000 2.134 86 F HA -0.068 4.459 4.527 0.000 0.000 0.299 86 F C 2.044 177.692 175.800 -0.253 0.000 1.097 86 F CA 1.127 58.982 58.000 -0.241 0.000 1.264 86 F CB -0.393 38.375 39.000 -0.387 0.000 1.001 86 F HN -0.075 nan 8.300 nan 0.000 0.479 87 L N -0.405 120.526 121.223 -0.487 0.000 2.141 87 L HA -0.172 4.168 4.340 0.000 0.000 0.209 87 L C 2.356 179.139 176.870 -0.144 0.000 1.094 87 L CA 0.912 55.489 54.840 -0.437 0.000 0.763 87 L CB -0.641 41.190 42.059 -0.381 0.000 0.908 87 L HN 0.242 nan 8.230 nan 0.000 0.437 88 L N -1.649 119.470 121.223 -0.174 0.000 2.127 88 L HA -0.056 4.284 4.340 0.000 0.000 0.203 88 L C 1.556 178.514 176.870 0.147 0.000 1.080 88 L CA 0.205 54.950 54.840 -0.158 0.000 0.768 88 L CB -0.394 41.248 42.059 -0.694 0.000 0.924 88 L HN 0.240 nan 8.230 nan 0.000 0.444 89 H N 1.527 120.593 119.070 -0.007 0.000 3.082 89 H HA 0.145 4.701 4.556 0.000 0.000 0.275 89 H C -0.408 174.972 175.328 0.087 0.000 1.032 89 H CA -0.055 56.052 56.048 0.098 0.000 1.477 89 H CB 0.361 30.161 29.762 0.063 0.000 1.520 89 H HN 0.044 nan 8.280 nan 0.000 0.521 90 R N 3.551 124.049 120.500 -0.004 0.000 2.628 90 R HA 0.132 4.473 4.340 0.000 0.000 0.288 90 R C -0.639 175.601 176.300 -0.100 0.000 0.980 90 R CA -0.543 55.507 56.100 -0.083 0.000 0.891 90 R CB 1.252 31.599 30.300 0.079 0.000 1.188 90 R HN 0.657 nan 8.270 nan 0.000 0.450 91 D N -0.017 120.301 120.400 -0.138 0.000 2.368 91 D HA 0.116 4.756 4.640 0.000 0.000 0.218 91 D C -0.708 175.586 176.300 -0.011 0.000 1.112 91 D CA 0.420 54.382 54.000 -0.064 0.000 0.834 91 D CB 0.983 41.730 40.800 -0.088 0.000 0.953 91 D HN 0.287 nan 8.370 nan 0.000 0.505 92 T N -0.721 113.832 114.554 -0.001 0.000 2.982 92 T HA 0.175 4.525 4.350 0.000 0.000 0.321 92 T C -1.421 173.299 174.700 0.035 0.000 1.229 92 T CA -0.886 61.221 62.100 0.011 0.000 1.044 92 T CB 1.271 70.127 68.868 -0.020 0.000 1.184 92 T HN -0.293 nan 8.240 nan 0.000 0.477 93 D N 1.744 122.182 120.400 0.063 0.000 2.449 93 D HA 0.426 5.066 4.640 0.000 0.000 0.236 93 D C -0.353 175.993 176.300 0.076 0.000 1.149 93 D CA 0.532 54.595 54.000 0.105 0.000 0.878 93 D CB 0.977 41.850 40.800 0.123 0.000 1.198 93 D HN 0.315 nan 8.370 nan 0.000 0.446 94 V N 3.477 123.439 119.914 0.080 0.000 3.007 94 V HA 0.406 4.527 4.120 0.000 0.000 0.311 94 V C -2.386 173.696 176.094 -0.021 0.000 1.120 94 V CA -1.758 60.522 62.300 -0.033 0.000 0.980 94 V CB 2.715 34.346 31.823 -0.320 0.000 1.033 94 V HN 0.504 nan 8.190 nan 0.000 0.429 95 P HA 0.309 nan 4.420 nan 0.000 0.271 95 P C -1.029 176.096 177.300 -0.293 0.000 1.233 95 P CA 0.290 63.189 63.100 -0.334 0.000 0.764 95 P CB 0.420 32.001 31.700 -0.197 0.000 0.825 96 I N 3.506 123.900 120.570 -0.293 0.000 2.404 96 I HA 0.433 4.603 4.170 0.000 0.000 0.293 96 I C 0.742 176.671 176.117 -0.313 0.000 0.992 96 I CA -0.379 60.757 61.300 -0.274 0.000 1.149 96 I CB 2.161 40.024 38.000 -0.229 0.000 1.315 96 I HN 0.319 nan 8.210 nan 0.000 0.446 97 T N 2.673 116.936 114.554 -0.485 0.000 2.909 97 T HA 0.705 5.056 4.350 0.000 0.000 0.299 97 T C -1.007 173.281 174.700 -0.686 0.000 1.073 97 T CA -0.631 61.224 62.100 -0.410 0.000 0.999 97 T CB 1.442 70.184 68.868 -0.210 0.000 1.098 97 T HN 0.217 nan 8.240 nan 0.000 0.477 98 F N 1.482 121.407 119.950 -0.041 0.000 2.520 98 F HA 0.458 4.985 4.527 0.000 0.000 0.322 98 F C 1.869 177.539 175.800 -0.217 0.000 1.103 98 F CA -0.921 56.967 58.000 -0.186 0.000 0.926 98 F CB 2.364 41.396 39.000 0.053 0.000 1.154 98 F HN 0.811 nan 8.300 nan 0.000 0.453 99 S N -0.315 115.212 115.700 -0.289 0.000 2.399 99 S HA -0.234 4.237 4.470 0.000 0.000 0.231 99 S C 1.465 176.075 174.600 0.017 0.000 1.022 99 S CA 1.628 59.729 58.200 -0.165 0.000 0.983 99 S CB -0.498 62.559 63.200 -0.239 0.000 0.803 99 S HN 0.786 nan 8.310 nan 0.000 0.480 100 D N 2.492 122.995 120.400 0.172 0.000 2.310 100 D HA -0.147 4.493 4.640 0.000 0.000 0.212 100 D C 0.801 177.195 176.300 0.156 0.000 0.965 100 D CA 0.919 55.062 54.000 0.237 0.000 0.879 100 D CB -0.615 40.402 40.800 0.361 0.000 0.921 100 D HN 0.890 nan 8.370 nan 0.000 0.510 101 E N 0.688 120.990 120.200 0.171 0.000 3.037 101 E HA 0.324 4.675 4.350 0.000 0.000 0.220 101 E C -2.690 173.952 176.600 0.070 0.000 1.142 101 E CA -1.989 54.481 56.400 0.117 0.000 0.888 101 E CB 1.196 30.982 29.700 0.143 0.000 1.329 101 E HN 0.032 nan 8.360 nan 0.000 0.409 102 P HA 0.028 nan 4.420 nan 0.000 0.272 102 P C -0.190 177.099 177.300 -0.018 0.000 1.240 102 P CA -0.106 62.994 63.100 0.000 0.000 0.791 102 P CB 0.897 32.594 31.700 -0.005 0.000 0.978 103 S N -1.314 114.376 115.700 -0.015 0.000 3.635 103 S HA -0.134 4.336 4.470 0.000 0.000 0.328 103 S C 0.054 174.650 174.600 -0.006 0.000 1.135 103 S CA 0.671 58.867 58.200 -0.007 0.000 0.942 103 S CB -1.388 61.807 63.200 -0.008 0.000 0.930 103 S HN 0.605 nan 8.310 nan 0.000 0.512 104 R N 0.403 120.891 120.500 -0.020 0.000 2.533 104 R HA 0.579 4.919 4.340 0.000 0.000 0.288 104 R C -0.842 175.406 176.300 -0.086 0.000 1.039 104 R CA -0.395 55.672 56.100 -0.055 0.000 0.909 104 R CB 1.758 31.997 30.300 -0.101 0.000 1.195 104 R HN 0.191 nan 8.270 nan 0.000 0.438 105 T N 2.775 117.252 114.554 -0.129 0.000 2.848 105 T HA 0.523 4.873 4.350 0.000 0.000 0.285 105 T C -0.834 173.678 174.700 -0.315 0.000 0.995 105 T CA -0.500 61.468 62.100 -0.219 0.000 0.970 105 T CB 1.034 69.757 68.868 -0.241 0.000 0.976 105 T HN 0.257 nan 8.240 nan 0.000 0.441 106 Y N 1.126 121.275 120.300 -0.252 0.000 2.387 106 Y HA 0.553 5.103 4.550 0.000 0.000 0.330 106 Y C -0.542 175.159 175.900 -0.331 0.000 1.133 106 Y CA -0.941 57.091 58.100 -0.114 0.000 1.152 106 Y CB 1.267 39.721 38.460 -0.011 0.000 1.215 106 Y HN 0.593 nan 8.280 nan 0.000 0.466 107 Y N 1.166 121.623 120.300 0.261 0.000 2.338 107 Y HA 0.669 5.219 4.550 0.000 0.000 0.328 107 Y C 0.418 176.406 175.900 0.146 0.000 0.965 107 Y CA -0.705 57.482 58.100 0.145 0.000 1.208 107 Y CB 1.639 40.144 38.460 0.075 0.000 1.132 107 Y HN 0.743 nan 8.280 nan 0.000 0.469 108 G N 2.555 111.511 108.800 0.261 0.000 2.619 108 G HA2 0.705 4.665 3.960 0.000 0.000 0.305 108 G HA3 0.705 4.665 3.960 0.000 0.000 0.305 108 G C -1.874 173.225 174.900 0.333 0.000 1.330 108 G CA -1.243 44.014 45.100 0.263 0.000 0.789 108 G HN 0.462 nan 8.290 nan 0.000 0.487 109 R N -0.975 119.777 120.500 0.420 0.000 2.740 109 R HA 0.490 4.830 4.340 0.000 0.000 0.273 109 R C -1.342 175.272 176.300 0.522 0.000 0.998 109 R CA -0.880 55.547 56.100 0.543 0.000 0.900 109 R CB 1.464 31.979 30.300 0.359 0.000 1.223 109 R HN 0.694 nan 8.270 nan 0.000 0.466 110 Y N 1.465 121.999 120.300 0.390 0.000 2.702 110 Y HA -0.080 4.470 4.550 0.000 0.000 0.336 110 Y C 0.724 176.572 175.900 -0.086 0.000 1.235 110 Y CA 1.107 59.070 58.100 -0.228 0.000 1.492 110 Y CB 0.906 39.090 38.460 -0.461 0.000 1.308 110 Y HN 0.940 nan 8.280 nan 0.000 0.589 111 E N 4.641 124.153 120.200 -1.146 0.000 2.419 111 E HA 0.155 4.506 4.350 0.000 0.000 0.197 111 E C -1.088 175.036 176.600 -0.794 0.000 0.920 111 E CA 0.185 56.184 56.400 -0.670 0.000 1.085 111 E CB 0.432 30.030 29.700 -0.171 0.000 1.084 111 E HN 0.512 nan 8.360 nan 0.000 0.490 112 F N -0.671 118.669 119.950 -1.016 0.000 2.713 112 F HA 0.767 5.294 4.527 0.000 0.000 0.311 112 F C -1.448 174.189 175.800 -0.271 0.000 1.141 112 F CA -1.183 56.505 58.000 -0.520 0.000 0.939 112 F CB 1.104 39.939 39.000 -0.275 0.000 1.325 112 F HN -0.088 nan 8.300 nan 0.000 0.453 113 A N 0.942 123.813 122.820 0.086 0.000 2.374 113 A HA 0.832 5.152 4.320 0.000 0.000 0.317 113 A C -0.872 176.791 177.584 0.131 0.000 1.094 113 A CA -0.422 51.633 52.037 0.030 0.000 0.765 113 A CB 1.304 20.347 19.000 0.071 0.000 1.268 113 A HN 1.232 nan 8.150 nan 0.000 0.438 114 T N 0.087 114.676 114.554 0.059 0.000 2.864 114 T HA 0.583 4.933 4.350 0.000 0.000 0.299 114 T C -0.800 173.914 174.700 0.023 0.000 1.011 114 T CA -0.554 61.594 62.100 0.081 0.000 0.975 114 T CB 0.964 69.905 68.868 0.122 0.000 0.962 114 T HN 0.496 nan 8.240 nan 0.000 0.448 115 E N 2.092 122.307 120.200 0.026 0.000 2.259 115 E HA 0.563 4.913 4.350 0.000 0.000 0.281 115 E C 0.973 177.584 176.600 0.019 0.000 1.037 115 E CA 0.066 56.476 56.400 0.017 0.000 0.854 115 E CB 0.921 30.637 29.700 0.027 0.000 1.051 115 E HN 0.837 nan 8.360 nan 0.000 0.409 116 G N 2.354 111.162 108.800 0.014 0.000 2.630 116 G HA2 0.202 4.163 3.960 0.000 0.000 0.223 116 G HA3 0.202 4.163 3.960 0.000 0.000 0.223 116 G C -0.388 174.529 174.900 0.028 0.000 1.434 116 G CA -0.388 44.721 45.100 0.016 0.000 1.057 116 G HN 0.451 nan 8.290 nan 0.000 0.570 122 F N 0.097 119.901 119.950 -0.242 0.000 2.950 122 F HA 0.703 5.230 4.527 0.000 0.000 0.327 122 F C -0.860 174.652 175.800 -0.480 0.000 1.197 122 F CA -3.058 54.596 58.000 -0.576 0.000 0.954 122 F CB -0.313 38.447 39.000 -0.400 0.000 1.442 122 F HN 0.023 nan 8.300 nan 0.000 0.509 123 H N -0.044 119.161 119.070 0.225 0.000 3.014 123 H HA 0.454 5.010 4.556 0.000 0.000 0.266 123 H C -0.839 174.449 175.328 -0.065 0.000 1.455 123 H CA -0.617 55.464 56.048 0.055 0.000 1.402 123 H CB -0.248 29.546 29.762 0.052 0.000 1.626 123 H HN 0.236 nan 8.280 nan 0.000 0.520 124 K N 2.345 122.748 120.400 0.005 0.000 2.234 124 K HA 0.479 4.799 4.320 0.000 0.000 0.282 124 K C -0.639 175.937 176.600 -0.040 0.000 1.039 124 K CA -0.626 55.631 56.287 -0.050 0.000 0.928 124 K CB 1.692 34.173 32.500 -0.031 0.000 1.039 124 K HN 0.237 nan 8.250 nan 0.000 0.470 125 V N 1.736 121.593 119.914 -0.094 0.000 2.888 125 V HA 0.247 4.368 4.120 0.000 0.000 0.309 125 V C -0.532 175.474 176.094 -0.147 0.000 1.114 125 V CA -0.985 61.248 62.300 -0.111 0.000 0.940 125 V CB 2.322 34.056 31.823 -0.149 0.000 1.021 125 V HN 0.747 nan 8.190 nan 0.000 0.426 126 T N 5.420 119.901 114.554 -0.122 0.000 2.756 126 T HA 0.619 4.969 4.350 0.000 0.000 0.290 126 T C -0.366 174.217 174.700 -0.195 0.000 0.985 126 T CA -0.220 61.796 62.100 -0.140 0.000 0.955 126 T CB 0.484 69.292 68.868 -0.100 0.000 0.930 126 T HN 0.373 nan 8.240 nan 0.000 0.451 127 L N 4.212 125.312 121.223 -0.206 0.000 2.275 127 L HA 0.481 4.822 4.340 0.000 0.000 0.288 127 L C 0.061 176.724 176.870 -0.344 0.000 1.046 127 L CA -0.829 53.861 54.840 -0.251 0.000 0.805 127 L CB 0.773 42.707 42.059 -0.208 0.000 1.193 127 L HN 0.547 nan 8.230 nan 0.000 0.426 128 N N 3.060 121.343 118.700 -0.694 0.000 2.417 128 N HA 0.534 5.275 4.740 0.000 0.000 0.274 128 N C -1.326 173.765 175.510 -0.698 0.000 0.987 128 N CA -0.271 52.351 53.050 -0.713 0.000 0.912 128 N CB 1.183 38.836 38.487 -1.390 0.000 1.177 128 N HN 0.263 nan 8.380 nan 0.000 0.490 129 F N 1.737 121.617 119.950 -0.115 0.000 2.458 129 F HA 0.331 4.858 4.527 0.000 0.000 0.336 129 F C -0.348 175.529 175.800 0.129 0.000 1.114 129 F CA -0.953 57.066 58.000 0.032 0.000 0.987 129 F CB 0.955 40.013 39.000 0.096 0.000 1.130 129 F HN 0.371 nan 8.300 nan 0.000 0.458 130 Y N 2.966 123.372 120.300 0.177 0.000 2.328 130 Y HA 0.540 5.090 4.550 0.000 0.000 0.337 130 Y C -0.808 175.220 175.900 0.213 0.000 1.008 130 Y CA -1.370 56.829 58.100 0.165 0.000 1.129 130 Y CB 0.988 39.515 38.460 0.112 0.000 1.185 130 Y HN 0.636 nan 8.280 nan 0.000 0.476 131 C N 7.215 126.330 119.300 -0.309 0.000 2.291 131 C HA 0.246 4.706 4.460 0.000 0.000 0.322 131 C C 1.355 176.096 174.990 -0.415 0.000 1.205 131 C CA -0.569 58.341 59.018 -0.179 0.000 1.495 131 C CB 0.411 28.197 27.740 0.077 0.000 2.127 131 C HN 1.005 nan 8.230 nan 0.000 0.452 132 Q N 0.817 120.446 119.800 -0.284 0.000 2.045 132 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 132 Q C 0.810 176.789 176.000 -0.034 0.000 0.991 132 Q CA 1.305 57.029 55.803 -0.133 0.000 0.851 132 Q CB 0.097 28.859 28.738 0.040 0.000 0.911 132 Q HN 0.713 nan 8.270 nan 0.000 0.418 133 D N -0.001 120.425 120.400 0.044 0.000 2.365 133 D HA 0.041 4.682 4.640 0.000 0.000 0.237 133 D C -1.745 174.610 176.300 0.091 0.000 1.190 133 D CA -1.946 52.111 54.000 0.096 0.000 0.867 133 D CB 1.192 42.113 40.800 0.201 0.000 1.050 133 D HN 0.060 nan 8.370 nan 0.000 0.491 134 P HA -0.059 nan 4.420 nan 0.000 0.230 134 P C 0.436 177.675 177.300 -0.101 0.000 1.158 134 P CA 0.378 63.474 63.100 -0.006 0.000 0.769 134 P CB 0.423 32.080 31.700 -0.072 0.000 0.807 135 L N 0.341 121.495 121.223 -0.116 0.000 2.350 135 L HA 0.227 4.567 4.340 0.000 0.000 0.275 135 L C 0.893 177.589 176.870 -0.290 0.000 1.099 135 L CA -0.646 54.041 54.840 -0.255 0.000 0.808 135 L CB 0.642 42.468 42.059 -0.388 0.000 1.149 135 L HN -0.245 nan 8.230 nan 0.000 0.442 136 K N 2.180 122.379 120.400 -0.335 0.000 2.174 136 K HA 0.399 4.719 4.320 0.000 0.000 0.275 136 K C -1.412 174.975 176.600 -0.355 0.000 1.015 136 K CA -0.476 55.573 56.287 -0.396 0.000 0.933 136 K CB 0.669 32.901 32.500 -0.447 0.000 1.025 136 K HN 0.250 nan 8.250 nan 0.000 0.463 137 Y N 0.445 120.744 120.300 -0.002 0.000 2.331 137 Y HA 0.352 4.902 4.550 0.000 0.000 0.338 137 Y C 0.901 176.865 175.900 0.107 0.000 0.992 137 Y CA -0.318 57.833 58.100 0.085 0.000 1.121 137 Y CB 1.844 40.415 38.460 0.184 0.000 1.184 137 Y HN 0.807 nan 8.280 nan 0.000 0.469 138 G N 2.955 111.922 108.800 0.280 0.000 2.736 138 G HA2 0.534 4.495 3.960 0.000 0.000 0.229 138 G HA3 0.534 4.495 3.960 0.000 0.000 0.229 138 G C -2.803 172.201 174.900 0.174 0.000 1.380 138 G CA -1.871 43.403 45.100 0.289 0.000 1.040 138 G HN 0.327 nan 8.290 nan 0.000 0.568 139 P HA 0.183 nan 4.420 nan 0.000 0.268 139 P C -0.519 176.771 177.300 -0.017 0.000 1.205 139 P CA -0.015 63.112 63.100 0.045 0.000 0.771 139 P CB 0.537 32.258 31.700 0.034 0.000 0.858 140 E N 1.039 121.196 120.200 -0.071 0.000 2.249 140 E HA 0.449 4.800 4.350 0.000 0.000 0.280 140 E C -0.941 175.486 176.600 -0.289 0.000 1.016 140 E CA -0.994 55.297 56.400 -0.180 0.000 0.830 140 E CB 0.791 30.417 29.700 -0.124 0.000 1.081 140 E HN 0.026 nan 8.360 nan 0.000 0.395 141 V N 2.955 122.514 119.914 -0.593 0.000 2.459 141 V HA 0.304 4.424 4.120 0.000 0.000 0.295 141 V C -0.256 175.549 176.094 -0.482 0.000 1.029 141 V CA -0.686 61.254 62.300 -0.600 0.000 0.874 141 V CB 1.921 33.249 31.823 -0.825 0.000 0.985 141 V HN 0.795 nan 8.190 nan 0.000 0.438 142 T N 3.304 117.726 114.554 -0.220 0.000 2.770 142 T HA 0.500 4.850 4.350 0.000 0.000 0.283 142 T C -0.101 174.575 174.700 -0.040 0.000 0.988 142 T CA -0.270 61.767 62.100 -0.106 0.000 0.957 142 T CB 1.204 70.028 68.868 -0.074 0.000 0.930 142 T HN 0.696 nan 8.240 nan 0.000 0.443 143 T N 3.041 117.605 114.554 0.017 0.000 2.863 143 T HA 0.384 4.734 4.350 0.000 0.000 0.285 143 T C -0.564 174.156 174.700 0.033 0.000 1.009 143 T CA -0.711 61.416 62.100 0.044 0.000 0.989 143 T CB 1.564 70.494 68.868 0.103 0.000 1.004 143 T HN 0.452 nan 8.240 nan 0.000 0.455 144 D N 1.461 121.873 120.400 0.020 0.000 2.308 144 D HA 0.439 5.079 4.640 0.000 0.000 0.251 144 D C -0.629 175.682 176.300 0.019 0.000 1.127 144 D CA 0.100 54.109 54.000 0.014 0.000 0.876 144 D CB 0.889 41.691 40.800 0.004 0.000 1.176 144 D HN 0.116 nan 8.370 nan 0.000 0.446 145 V N 3.241 123.168 119.914 0.022 0.000 2.384 145 V HA 0.379 4.499 4.120 0.000 0.000 0.287 145 V C 0.723 176.828 176.094 0.018 0.000 1.020 145 V CA -0.783 61.532 62.300 0.025 0.000 0.850 145 V CB 1.223 33.069 31.823 0.037 0.000 0.987 145 V HN 0.724 nan 8.190 nan 0.000 0.436 146 T N 0.439 115.002 114.554 0.015 0.000 2.810 146 T HA 0.191 4.542 4.350 0.000 0.000 0.277 146 T C 1.243 175.945 174.700 0.004 0.000 0.973 146 T CA 0.255 62.360 62.100 0.009 0.000 0.949 146 T CB 1.158 70.033 68.868 0.011 0.000 1.075 146 T HN 0.778 nan 8.240 nan 0.000 0.537 147 T N -1.939 112.614 114.554 -0.001 0.000 3.227 147 T HA 0.430 4.780 4.350 0.000 0.000 0.257 147 T C 0.618 175.313 174.700 -0.007 0.000 1.162 147 T CA -0.086 62.008 62.100 -0.011 0.000 1.051 147 T CB -0.685 68.177 68.868 -0.010 0.000 0.953 147 T HN 0.964 nan 8.240 nan 0.000 0.535 148 A N 0.799 123.623 122.820 0.005 0.000 2.387 148 A HA 0.747 5.067 4.320 0.000 0.000 0.303 148 A C 0.203 177.807 177.584 0.034 0.000 1.145 148 A CA -0.764 51.281 52.037 0.014 0.000 0.801 148 A CB 1.330 20.341 19.000 0.017 0.000 1.342 148 A HN 0.246 nan 8.150 nan 0.000 0.440 149 S N 0.497 116.228 115.700 0.051 0.000 2.509 149 S HA 0.344 4.814 4.470 0.000 0.000 0.287 149 S C -0.012 174.678 174.600 0.150 0.000 1.248 149 S CA 0.342 58.607 58.200 0.108 0.000 1.089 149 S CB -0.662 62.597 63.200 0.099 0.000 0.900 149 S HN 0.669 nan 8.310 nan 0.000 0.496 150 T N 8.514 123.145 114.554 0.128 0.000 2.779 150 T HA 0.514 4.864 4.350 0.000 0.000 0.280 150 T C -2.786 171.884 174.700 -0.051 0.000 0.987 150 T CA -1.263 60.873 62.100 0.060 0.000 0.966 150 T CB 1.712 70.594 68.868 0.024 0.000 0.933 150 T HN 0.480 nan 8.240 nan 0.000 0.442 151 P HA 0.408 nan 4.420 nan 0.000 0.286 151 P C -1.055 176.067 177.300 -0.298 0.000 1.269 151 P CA -0.480 62.274 63.100 -0.576 0.000 0.787 151 P CB 0.813 32.216 31.700 -0.495 0.000 0.920 152 V N 4.244 123.972 119.914 -0.310 0.000 2.443 152 V HA 0.319 4.439 4.120 0.000 0.000 0.293 152 V C 0.254 176.221 176.094 -0.212 0.000 1.021 152 V CA -0.687 61.516 62.300 -0.161 0.000 0.848 152 V CB 1.504 33.271 31.823 -0.093 0.000 0.998 152 V HN 0.448 nan 8.190 nan 0.000 0.424 153 K N 4.107 124.419 120.400 -0.146 0.000 2.234 153 K HA 0.369 4.689 4.320 0.000 0.000 0.277 153 K C -0.002 176.449 176.600 -0.249 0.000 1.038 153 K CA -0.210 55.979 56.287 -0.163 0.000 0.888 153 K CB 0.814 33.268 32.500 -0.078 0.000 1.091 153 K HN 0.610 nan 8.250 nan 0.000 0.467 154 N N 3.241 121.707 118.700 -0.389 0.000 2.415 154 N HA -0.009 4.731 4.740 0.000 0.000 0.250 154 N C 0.051 175.441 175.510 -0.199 0.000 1.127 154 N CA -0.098 52.592 53.050 -0.600 0.000 0.945 154 N CB 0.827 38.968 38.487 -0.578 0.000 1.196 154 N HN 0.737 nan 8.380 nan 0.000 0.499 155 T N -0.155 114.422 114.554 0.037 0.000 3.072 155 T HA 0.106 4.456 4.350 0.000 0.000 0.266 155 T C 1.137 175.902 174.700 0.108 0.000 1.127 155 T CA 0.202 62.380 62.100 0.129 0.000 1.107 155 T CB -0.378 68.616 68.868 0.211 0.000 0.910 155 T HN 0.382 nan 8.240 nan 0.000 0.513 156 G N 0.621 109.414 108.800 -0.011 0.000 2.611 156 G HA2 0.511 4.471 3.960 0.000 0.000 0.273 156 G HA3 0.511 4.471 3.960 0.000 0.000 0.273 156 G C 0.300 175.045 174.900 -0.258 0.000 1.305 156 G CA -0.720 44.176 45.100 -0.340 0.000 1.010 156 G HN 0.399 nan 8.290 nan 0.000 0.509 157 L N -0.170 120.800 121.223 -0.421 0.000 2.766 157 L HA 0.429 4.769 4.340 0.000 0.000 0.242 157 L C 1.100 177.876 176.870 -0.157 0.000 1.136 157 L CA 0.093 54.858 54.840 -0.125 0.000 0.933 157 L CB 0.206 42.334 42.059 0.115 0.000 1.241 157 L HN 0.540 nan 8.230 nan 0.000 0.522 158 A N -0.322 122.343 122.820 -0.258 0.000 2.430 158 A HA 0.651 4.971 4.320 0.000 0.000 0.300 158 A C -0.567 176.910 177.584 -0.179 0.000 1.124 158 A CA -0.435 51.485 52.037 -0.195 0.000 0.766 158 A CB 1.433 20.299 19.000 -0.223 0.000 1.328 158 A HN -0.190 nan 8.150 nan 0.000 0.424 159 V N 1.069 120.907 119.914 -0.126 0.000 2.673 159 V HA 0.366 4.486 4.120 0.000 0.000 0.303 159 V C 0.861 176.898 176.094 -0.094 0.000 1.046 159 V CA 0.894 63.132 62.300 -0.103 0.000 1.126 159 V CB 1.098 32.882 31.823 -0.066 0.000 0.934 159 V HN 0.997 nan 8.190 nan 0.000 0.487 160 T N 4.902 119.406 114.554 -0.084 0.000 2.916 160 T HA 0.414 4.765 4.350 0.000 0.000 0.292 160 T C -0.584 174.122 174.700 0.009 0.000 1.055 160 T CA -0.832 61.253 62.100 -0.025 0.000 1.009 160 T CB 1.050 69.924 68.868 0.010 0.000 1.118 160 T HN 0.736 nan 8.240 nan 0.000 0.497 161 N N 4.077 122.812 118.700 0.058 0.000 2.446 161 N HA 0.415 5.155 4.740 0.000 0.000 0.265 161 N C -2.737 172.841 175.510 0.114 0.000 0.975 161 N CA -1.136 51.960 53.050 0.077 0.000 0.928 161 N CB 2.096 40.617 38.487 0.057 0.000 1.160 161 N HN 0.476 nan 8.380 nan 0.000 0.495 162 P HA 0.313 nan 4.420 nan 0.000 0.287 162 P C -0.705 176.679 177.300 0.140 0.000 1.279 162 P CA -0.402 62.795 63.100 0.162 0.000 0.867 162 P CB 1.099 32.906 31.700 0.178 0.000 1.127 163 T N 2.001 116.625 114.554 0.117 0.000 2.733 163 T HA 0.436 4.786 4.350 0.000 0.000 0.294 163 T C 0.417 175.170 174.700 0.089 0.000 0.956 163 T CA -0.102 62.054 62.100 0.093 0.000 0.987 163 T CB -0.250 68.648 68.868 0.050 0.000 0.920 163 T HN 0.145 nan 8.240 nan 0.000 0.470 164 I N 3.397 124.027 120.570 0.101 0.000 2.395 164 I HA 0.415 4.585 4.170 0.000 0.000 0.289 164 I C 0.629 176.766 176.117 0.034 0.000 1.023 164 I CA -0.106 61.249 61.300 0.092 0.000 1.350 164 I CB 0.686 38.773 38.000 0.145 0.000 1.409 164 I HN 0.376 nan 8.210 nan 0.000 0.507 165 R N 5.751 126.251 120.500 0.000 0.000 2.515 165 R HA 0.594 4.934 4.340 0.000 0.000 0.291 165 R C -1.956 174.274 176.300 -0.116 0.000 1.046 165 R CA -0.442 55.624 56.100 -0.055 0.000 0.914 165 R CB 1.554 31.835 30.300 -0.032 0.000 1.191 165 R HN 0.768 nan 8.270 nan 0.000 0.435 166 C N 5.452 124.608 119.300 -0.239 0.000 2.381 166 C HA 0.451 4.911 4.460 0.000 0.000 0.328 166 C C -0.573 174.160 174.990 -0.429 0.000 1.190 166 C CA -0.528 58.253 59.018 -0.396 0.000 1.369 166 C CB 1.019 28.358 27.740 -0.669 0.000 2.029 166 C HN 0.646 nan 8.230 nan 0.000 0.448 167 V N 8.376 128.111 119.914 -0.298 0.000 2.288 167 V HA 0.471 4.591 4.120 0.000 0.000 0.266 167 V C -0.215 175.748 176.094 -0.218 0.000 1.048 167 V CA -0.203 61.984 62.300 -0.188 0.000 0.842 167 V CB -0.234 31.540 31.823 -0.081 0.000 1.064 167 V HN 0.777 nan 8.190 nan 0.000 0.472 168 F N 4.956 124.787 119.950 -0.199 0.000 2.623 168 F HA 0.045 4.573 4.527 0.000 0.000 0.386 168 F C 1.802 177.496 175.800 -0.176 0.000 1.068 168 F CA 1.198 59.064 58.000 -0.224 0.000 1.265 168 F CB 0.741 39.499 39.000 -0.402 0.000 1.026 168 F HN 0.711 nan 8.300 nan 0.000 0.568 169 S N -0.491 115.238 115.700 0.049 0.000 2.506 169 S HA 0.114 4.584 4.470 0.000 0.000 0.230 169 S C 0.683 175.294 174.600 0.018 0.000 1.066 169 S CA 0.430 58.637 58.200 0.011 0.000 0.940 169 S CB -0.130 63.069 63.200 -0.002 0.000 0.818 169 S HN 0.674 nan 8.310 nan 0.000 0.518 170 T N 1.184 115.770 114.554 0.052 0.000 2.905 170 T HA 0.669 5.019 4.350 0.000 0.000 0.283 170 T C 0.042 174.744 174.700 0.003 0.000 1.031 170 T CA -0.348 61.768 62.100 0.026 0.000 1.002 170 T CB 1.213 70.101 68.868 0.032 0.000 1.200 170 T HN 0.382 nan 8.240 nan 0.000 0.560 171 S N 0.023 115.704 115.700 -0.032 0.000 2.573 171 S HA 0.570 5.040 4.470 0.000 0.000 0.277 171 S C 0.104 174.658 174.600 -0.077 0.000 1.346 171 S CA -0.636 57.514 58.200 -0.083 0.000 1.034 171 S CB -0.050 63.121 63.200 -0.049 0.000 0.879 171 S HN 1.340 nan 8.310 nan 0.000 0.528 172 A N 1.077 123.796 122.820 -0.168 0.000 2.413 172 A HA 0.791 5.111 4.320 0.000 0.000 0.307 172 A C 0.759 178.311 177.584 -0.054 0.000 1.087 172 A CA -0.215 51.747 52.037 -0.125 0.000 0.750 172 A CB 1.467 20.227 19.000 -0.399 0.000 1.296 172 A HN 1.155 nan 8.150 nan 0.000 0.423 173 T N -2.181 112.385 114.554 0.020 0.000 3.115 173 T HA 0.360 4.710 4.350 0.000 0.000 0.256 173 T C 0.238 174.984 174.700 0.078 0.000 0.970 173 T CA 0.525 62.650 62.100 0.041 0.000 1.010 173 T CB 0.093 68.982 68.868 0.035 0.000 1.151 173 T HN 0.668 nan 8.240 nan 0.000 0.479 174 E N -0.029 120.234 120.200 0.105 0.000 2.313 174 E HA 0.326 4.676 4.350 0.000 0.000 0.280 174 E C -2.145 174.568 176.600 0.189 0.000 0.898 174 E CA -0.712 55.769 56.400 0.134 0.000 0.803 174 E CB 2.061 31.807 29.700 0.076 0.000 1.286 174 E HN 0.447 nan 8.360 nan 0.000 0.401 175 Y N 3.491 123.888 120.300 0.161 0.000 2.320 175 Y HA 0.419 4.969 4.550 0.000 0.000 0.334 175 Y C -0.741 175.243 175.900 0.139 0.000 1.055 175 Y CA -0.262 57.954 58.100 0.194 0.000 1.143 175 Y CB 1.190 39.844 38.460 0.324 0.000 1.193 175 Y HN 0.524 nan 8.280 nan 0.000 0.477 176 E N 6.464 126.299 120.200 -0.608 0.000 2.292 176 E HA 0.366 4.716 4.350 0.000 0.000 0.272 176 E C -1.811 174.463 176.600 -0.544 0.000 0.881 176 E CA -1.241 54.931 56.400 -0.380 0.000 0.754 176 E CB 1.651 31.256 29.700 -0.159 0.000 1.201 176 E HN 0.792 nan 8.360 nan 0.000 0.425 177 M N 5.310 124.780 119.600 -0.218 0.000 2.131 177 M HA 0.181 4.662 4.480 0.000 0.000 0.345 177 M C -1.283 175.035 176.300 0.030 0.000 1.060 177 M CA -0.399 54.853 55.300 -0.080 0.000 1.011 177 M CB 0.868 33.526 32.600 0.096 0.000 1.328 177 M HN 0.287 nan 8.290 nan 0.000 0.396 178 Q N 3.949 123.754 119.800 0.008 0.000 2.267 178 Q HA 0.392 4.732 4.340 0.000 0.000 0.255 178 Q C -1.170 174.867 176.000 0.062 0.000 0.923 178 Q CA -0.446 55.394 55.803 0.061 0.000 0.925 178 Q CB 1.921 30.663 28.738 0.006 0.000 1.195 178 Q HN 0.808 nan 8.270 nan 0.000 0.417 179 L N 4.156 125.430 121.223 0.085 0.000 2.357 179 L HA 0.534 4.874 4.340 0.000 0.000 0.273 179 L C -0.854 176.059 176.870 0.073 0.000 1.080 179 L CA -0.869 54.015 54.840 0.074 0.000 0.803 179 L CB 0.989 43.087 42.059 0.066 0.000 1.174 179 L HN 0.767 nan 8.230 nan 0.000 0.443 180 L N 0.694 121.965 121.223 0.080 0.000 2.479 180 L HA 0.620 4.960 4.340 0.000 0.000 0.255 180 L C -1.336 175.569 176.870 0.057 0.000 1.026 180 L CA -0.810 54.066 54.840 0.059 0.000 0.842 180 L CB 1.892 43.973 42.059 0.037 0.000 1.444 180 L HN 0.397 nan 8.230 nan 0.000 0.409 181 D N 0.314 120.724 120.400 0.016 0.000 2.432 181 D HA 0.564 5.204 4.640 0.000 0.000 0.265 181 D C 0.913 177.180 176.300 -0.055 0.000 1.160 181 D CA 0.808 54.802 54.000 -0.010 0.000 0.911 181 D CB 0.830 41.630 40.800 0.001 0.000 1.052 181 D HN 1.087 nan 8.370 nan 0.000 0.508 182 G N 2.487 111.215 108.800 -0.120 0.000 5.229 182 G HA2 -0.341 3.619 3.960 0.000 0.000 0.250 182 G HA3 -0.341 3.619 3.960 0.000 0.000 0.250 182 G C 0.921 175.761 174.900 -0.101 0.000 1.380 182 G CA 0.472 45.483 45.100 -0.149 0.000 0.933 182 G HN 0.612 nan 8.290 nan 0.000 0.731 183 S N 0.273 115.936 115.700 -0.061 0.000 2.904 183 S HA 0.374 4.844 4.470 0.000 0.000 0.260 183 S C 0.061 174.643 174.600 -0.031 0.000 1.000 183 S CA 0.869 59.042 58.200 -0.044 0.000 1.274 183 S CB 0.978 64.152 63.200 -0.044 0.000 1.196 183 S HN 1.576 nan 8.310 nan 0.000 0.678 184 T N 0.399 114.939 114.554 -0.023 0.000 2.756 184 T HA 0.592 4.942 4.350 0.000 0.000 0.290 184 T C -0.046 174.656 174.700 0.004 0.000 0.985 184 T CA -0.537 61.556 62.100 -0.012 0.000 0.955 184 T CB 1.148 70.011 68.868 -0.010 0.000 0.930 184 T HN -0.084 nan 8.240 nan 0.000 0.451 185 V N 5.681 125.599 119.914 0.006 0.000 2.409 185 V HA -0.011 4.109 4.120 0.000 0.000 0.270 185 V C 1.643 177.777 176.094 0.066 0.000 1.019 185 V CA -0.005 62.316 62.300 0.034 0.000 1.066 185 V CB -0.441 31.386 31.823 0.008 0.000 1.021 185 V HN 0.922 nan 8.190 nan 0.000 0.476 186 V N 4.404 124.359 119.914 0.068 0.000 2.302 186 V HA 0.011 4.132 4.120 0.000 0.000 0.243 186 V C 0.874 177.015 176.094 0.077 0.000 1.036 186 V CA 1.366 63.703 62.300 0.061 0.000 1.020 186 V CB -0.448 31.402 31.823 0.045 0.000 0.657 186 V HN 0.824 nan 8.190 nan 0.000 0.453 187 K N -0.787 119.666 120.400 0.089 0.000 2.466 187 K HA 0.700 5.020 4.320 0.000 0.000 0.260 187 K C -1.161 175.529 176.600 0.150 0.000 1.011 187 K CA -0.543 55.774 56.287 0.051 0.000 0.871 187 K CB 2.764 35.254 32.500 -0.017 0.000 1.404 187 K HN 0.197 nan 8.250 nan 0.000 0.450 188 F N -1.471 118.445 119.950 -0.056 0.000 2.779 188 F HA 0.679 5.207 4.527 0.000 0.000 0.316 188 F C -2.145 173.600 175.800 -0.091 0.000 1.164 188 F CA -1.275 56.688 58.000 -0.061 0.000 0.924 188 F CB 1.097 40.063 39.000 -0.057 0.000 1.348 188 F HN 0.234 nan 8.300 nan 0.000 0.467 189 L N 2.353 123.634 121.223 0.095 0.000 2.406 189 L HA 0.563 4.903 4.340 0.000 0.000 0.272 189 L C -0.891 176.101 176.870 0.204 0.000 0.980 189 L CA -0.545 54.293 54.840 -0.003 0.000 0.831 189 L CB 2.191 44.255 42.059 0.008 0.000 1.253 189 L HN 0.673 nan 8.230 nan 0.000 0.406 190 K N 2.566 123.081 120.400 0.191 0.000 2.371 190 K HA 0.794 5.114 4.320 0.000 0.000 0.251 190 K C -1.561 175.157 176.600 0.197 0.000 0.934 190 K CA -0.761 55.672 56.287 0.242 0.000 0.798 190 K CB 3.041 35.734 32.500 0.322 0.000 1.204 190 K HN 0.202 nan 8.250 nan 0.000 0.427 191 V N 3.296 123.358 119.914 0.246 0.000 2.524 191 V HA 0.084 4.204 4.120 0.000 0.000 0.297 191 V C 0.527 176.756 176.094 0.226 0.000 1.035 191 V CA -0.670 61.773 62.300 0.237 0.000 0.867 191 V CB 1.690 33.680 31.823 0.280 0.000 1.004 191 V HN 0.673 nan 8.190 nan 0.000 0.426 192 V N 2.810 122.831 119.914 0.179 0.000 3.541 192 V HA 0.057 4.177 4.120 0.000 0.000 0.267 192 V C 0.663 176.878 176.094 0.203 0.000 1.213 192 V CA 0.368 62.762 62.300 0.156 0.000 1.149 192 V CB -0.842 31.045 31.823 0.106 0.000 0.822 192 V HN 0.706 nan 8.190 nan 0.000 0.462 193 Y N 3.037 123.371 120.300 0.057 0.000 2.436 193 Y HA 0.600 5.150 4.550 0.000 0.000 0.336 193 Y C 0.618 176.539 175.900 0.034 0.000 1.049 193 Y CA -0.955 57.160 58.100 0.024 0.000 1.294 193 Y CB 0.490 38.947 38.460 -0.004 0.000 1.179 193 Y HN 0.145 nan 8.280 nan 0.000 0.520 194 G N 6.369 115.152 108.800 -0.029 0.000 2.448 194 G HA2 0.646 4.606 3.960 0.000 0.000 0.324 194 G HA3 0.646 4.606 3.960 0.000 0.000 0.324 194 G C -1.621 173.168 174.900 -0.185 0.000 1.203 194 G CA -0.641 44.364 45.100 -0.158 0.000 0.954 194 G HN 0.774 nan 8.290 nan 0.000 0.480 195 F N -0.352 119.248 119.950 -0.584 0.000 3.485 195 F HA 0.670 5.198 4.527 0.000 0.000 0.328 195 F C -1.898 173.629 175.800 -0.454 0.000 1.111 195 F CA -1.436 56.292 58.000 -0.453 0.000 0.847 195 F CB 1.488 40.221 39.000 -0.445 0.000 1.558 195 F HN 0.570 nan 8.300 nan 0.000 0.491 196 N N -0.335 117.963 118.700 -0.669 0.000 2.242 196 N HA 0.428 5.168 4.740 0.000 0.000 0.292 196 N C -0.389 174.819 175.510 -0.503 0.000 1.125 196 N CA 0.517 53.230 53.050 -0.561 0.000 0.783 196 N CB 2.288 40.647 38.487 -0.213 0.000 1.558 196 N HN 0.967 nan 8.380 nan 0.000 0.472 197 T N -0.609 113.759 114.554 -0.310 0.000 5.983 197 T HA -0.091 4.259 4.350 0.000 0.000 0.274 197 T C 0.174 174.829 174.700 -0.075 0.000 2.195 197 T CA 1.491 63.509 62.100 -0.136 0.000 3.709 197 T CB -1.443 67.394 68.868 -0.052 0.000 0.873 197 T HN 0.854 nan 8.240 nan 0.000 1.045 198 G N 0.027 108.718 108.800 -0.181 0.000 2.568 198 G HA2 0.611 4.571 3.960 0.000 0.000 0.313 198 G HA3 0.611 4.571 3.960 0.000 0.000 0.313 198 G C -1.555 173.476 174.900 0.218 0.000 1.227 198 G CA -0.536 44.681 45.100 0.194 0.000 0.979 198 G HN 0.279 nan 8.290 nan 0.000 0.486 199 D N 0.217 120.762 120.400 0.242 0.000 2.329 199 D HA 0.432 5.072 4.640 0.000 0.000 0.232 199 D C 0.150 176.553 176.300 0.171 0.000 1.088 199 D CA -0.196 53.884 54.000 0.133 0.000 0.835 199 D CB 1.726 42.558 40.800 0.053 0.000 1.078 199 D HN 0.248 nan 8.370 nan 0.000 0.495 200 T N 2.131 116.761 114.554 0.127 0.000 2.889 200 T HA 0.496 4.846 4.350 0.000 0.000 0.291 200 T C -0.595 174.100 174.700 -0.009 0.000 0.995 200 T CA -0.457 61.698 62.100 0.091 0.000 1.092 200 T CB 0.241 69.173 68.868 0.106 0.000 0.954 200 T HN 0.273 nan 8.240 nan 0.000 0.506 201 L N 5.455 126.694 121.223 0.027 0.000 2.485 201 L HA 0.409 4.749 4.340 0.000 0.000 0.260 201 L C -0.684 176.224 176.870 0.065 0.000 0.998 201 L CA -0.713 54.143 54.840 0.027 0.000 0.883 201 L CB 1.921 43.995 42.059 0.025 0.000 1.196 201 L HN 0.442 nan 8.230 nan 0.000 0.443 202 V N 4.334 124.296 119.914 0.081 0.000 2.284 202 V HA 0.279 4.399 4.120 0.000 0.000 0.260 202 V C 0.379 176.580 176.094 0.178 0.000 1.084 202 V CA -0.264 62.129 62.300 0.155 0.000 0.894 202 V CB 0.852 32.775 31.823 0.168 0.000 1.119 202 V HN 0.528 nan 8.190 nan 0.000 0.484 203 I N 2.296 122.964 120.570 0.163 0.000 2.472 203 I HA 0.288 4.458 4.170 0.000 0.000 0.290 203 I C 0.774 176.982 176.117 0.151 0.000 1.016 203 I CA 0.258 61.633 61.300 0.125 0.000 1.348 203 I CB 1.721 39.758 38.000 0.061 0.000 1.417 203 I HN 0.494 nan 8.210 nan 0.000 0.521 204 D N 3.642 124.110 120.400 0.114 0.000 2.423 204 D HA 0.003 4.644 4.640 0.000 0.000 0.212 204 D C 1.597 177.827 176.300 -0.116 0.000 1.060 204 D CA 0.346 54.376 54.000 0.051 0.000 0.872 204 D CB 0.279 41.199 40.800 0.200 0.000 1.012 204 D HN 0.651 nan 8.370 nan 0.000 0.503 205 C N -0.280 119.001 119.300 -0.033 0.000 2.457 205 C HA 0.002 4.462 4.460 0.000 0.000 0.278 205 C C 2.018 176.976 174.990 -0.054 0.000 1.309 205 C CA 0.730 59.727 59.018 -0.034 0.000 1.735 205 C CB -0.732 27.020 27.740 0.021 0.000 1.992 205 C HN 0.410 nan 8.230 nan 0.000 0.493 206 H N -0.812 118.154 119.070 -0.173 0.000 2.740 206 H HA 0.123 4.679 4.556 0.000 0.000 0.265 206 H C 0.052 175.248 175.328 -0.219 0.000 0.978 206 H CA 0.456 56.400 56.048 -0.174 0.000 1.198 206 H CB 0.174 29.862 29.762 -0.123 0.000 1.467 206 H HN 0.526 nan 8.280 nan 0.000 0.511 207 E N -0.239 119.822 120.200 -0.232 0.000 2.246 207 E HA -0.209 4.141 4.350 0.000 0.000 0.211 207 E C 0.190 176.769 176.600 -0.035 0.000 1.278 207 E CA 0.439 56.590 56.400 -0.415 0.000 0.694 207 E CB -0.954 28.191 29.700 -0.925 0.000 1.166 207 E HN 0.566 nan 8.360 nan 0.000 0.370 208 R N -0.402 120.153 120.500 0.090 0.000 2.939 208 R HA 0.837 5.177 4.340 0.000 0.000 0.254 208 R C -0.036 176.359 176.300 0.159 0.000 1.123 208 R CA -0.147 56.024 56.100 0.119 0.000 1.020 208 R CB 1.812 32.160 30.300 0.081 0.000 1.206 208 R HN 0.096 nan 8.270 nan 0.000 0.491 209 S N 0.161 115.935 115.700 0.123 0.000 2.386 209 S HA 0.330 4.801 4.470 0.000 0.000 0.152 209 S C -0.692 173.960 174.600 0.087 0.000 1.511 209 S CA -0.401 57.869 58.200 0.117 0.000 1.246 209 S CB 0.801 64.081 63.200 0.133 0.000 1.338 209 S HN 0.596 nan 8.310 nan 0.000 0.409 210 V N 1.851 121.808 119.914 0.071 0.000 3.237 210 V HA 0.425 4.545 4.120 0.000 0.000 0.305 210 V C 1.029 177.164 176.094 0.069 0.000 1.096 210 V CA 0.571 62.905 62.300 0.056 0.000 1.130 210 V CB 1.839 33.686 31.823 0.040 0.000 1.048 210 V HN 0.729 nan 8.190 nan 0.000 0.484 211 T N 0.988 115.575 114.554 0.056 0.000 2.598 211 T HA 0.320 4.670 4.350 0.000 0.000 0.254 211 T C 1.054 175.816 174.700 0.103 0.000 0.889 211 T CA -0.052 62.083 62.100 0.059 0.000 1.091 211 T CB 0.695 69.523 68.868 -0.067 0.000 1.437 211 T HN 0.524 nan 8.240 nan 0.000 0.542 212 L N 1.304 122.598 121.223 0.119 0.000 2.082 212 L HA -0.219 4.122 4.340 0.000 0.000 0.223 212 L C 1.282 178.225 176.870 0.123 0.000 1.086 212 L CA 2.818 57.795 54.840 0.229 0.000 0.793 212 L CB -0.582 41.596 42.059 0.199 0.000 0.896 212 L HN 0.812 nan 8.230 nan 0.000 0.441 213 N N -1.697 117.041 118.700 0.063 0.000 2.622 213 N HA 0.440 5.180 4.740 0.000 0.000 0.304 213 N C 0.500 176.026 175.510 0.025 0.000 1.844 213 N CA 0.315 53.390 53.050 0.041 0.000 0.886 213 N CB 0.489 38.996 38.487 0.033 0.000 1.366 213 N HN 0.641 nan 8.380 nan 0.000 0.491 214 G N 0.957 109.774 108.800 0.028 0.000 2.470 214 G HA2 -0.137 3.824 3.960 0.000 0.000 0.286 214 G HA3 -0.137 3.824 3.960 0.000 0.000 0.286 214 G C -0.727 174.181 174.900 0.014 0.000 1.115 214 G CA -0.258 44.854 45.100 0.019 0.000 1.122 214 G HN 0.654 nan 8.290 nan 0.000 0.522 215 Q N 0.197 120.006 119.800 0.015 0.000 2.330 215 Q HA 0.356 4.696 4.340 0.000 0.000 0.269 215 Q C -0.419 175.596 176.000 0.024 0.000 1.022 215 Q CA -0.835 54.975 55.803 0.012 0.000 0.796 215 Q CB 2.046 30.785 28.738 0.002 0.000 1.271 215 Q HN 0.537 nan 8.270 nan 0.000 0.450 216 D N 3.092 123.507 120.400 0.025 0.000 2.357 216 D HA 0.022 4.663 4.640 0.000 0.000 0.265 216 D C -0.176 176.145 176.300 0.036 0.000 1.334 216 D CA -0.060 53.962 54.000 0.037 0.000 0.984 216 D CB 0.293 41.114 40.800 0.035 0.000 1.077 216 D HN 0.323 nan 8.370 nan 0.000 0.514 217 I N 5.168 125.771 120.570 0.055 0.000 2.191 217 I HA 0.026 4.196 4.170 0.000 0.000 0.289 217 I C 1.117 177.270 176.117 0.060 0.000 1.141 217 I CA -0.230 61.103 61.300 0.055 0.000 1.430 217 I CB 0.064 38.137 38.000 0.121 0.000 1.497 217 I HN 0.554 nan 8.210 nan 0.000 0.636 218 M N 5.277 124.904 119.600 0.045 0.000 2.200 218 M HA 0.055 4.535 4.480 0.000 0.000 0.265 218 M C -0.686 175.638 176.300 0.041 0.000 1.066 218 M CA 1.339 56.674 55.300 0.058 0.000 1.127 218 M CB -1.410 31.225 32.600 0.058 0.000 1.379 218 M HN 0.125 nan 8.290 nan 0.000 0.420 219 P HA 0.003 nan 4.420 nan 0.000 0.222 219 P C 1.052 178.356 177.300 0.007 0.000 1.147 219 P CA 1.438 64.536 63.100 -0.004 0.000 0.790 219 P CB -0.364 31.313 31.700 -0.039 0.000 0.780 220 A N -0.038 122.797 122.820 0.025 0.000 1.972 220 A HA -0.023 4.298 4.320 0.000 0.000 0.219 220 A C 1.765 179.391 177.584 0.069 0.000 1.169 220 A CA 1.439 53.514 52.037 0.062 0.000 0.635 220 A CB -1.692 17.381 19.000 0.122 0.000 0.810 220 A HN 0.259 nan 8.150 nan 0.000 0.446 221 L N 0.694 121.947 121.223 0.051 0.000 2.388 221 L HA 0.359 4.700 4.340 0.000 0.000 0.252 221 L C 1.535 178.403 176.870 -0.004 0.000 1.357 221 L CA 0.163 55.011 54.840 0.013 0.000 1.214 221 L CB -1.740 40.309 42.059 -0.016 0.000 1.392 221 L HN 0.474 nan 8.230 nan 0.000 0.432 222 L N 0.619 121.855 121.223 0.022 0.000 2.010 222 L HA -0.150 4.190 4.340 0.000 0.000 0.219 222 L C 1.246 178.119 176.870 0.004 0.000 1.077 222 L CA 2.379 57.231 54.840 0.022 0.000 0.773 222 L CB -0.009 42.081 42.059 0.051 0.000 0.892 222 L HN 0.755 nan 8.230 nan 0.000 0.436 223 I N -1.825 118.734 120.570 -0.017 0.000 3.023 223 I HA 0.135 4.305 4.170 0.000 0.000 0.312 223 I C 0.393 176.449 176.117 -0.102 0.000 1.056 223 I CA -0.578 60.706 61.300 -0.027 0.000 1.033 223 I CB 1.498 39.506 38.000 0.013 0.000 1.233 223 I HN -0.034 nan 8.210 nan 0.000 0.462 224 Q N 2.915 122.650 119.800 -0.109 0.000 3.004 224 Q HA 0.259 4.599 4.340 0.000 0.000 0.256 224 Q C -0.941 174.884 176.000 -0.291 0.000 1.387 224 Q CA 0.235 55.947 55.803 -0.152 0.000 0.962 224 Q CB -0.601 28.093 28.738 -0.073 0.000 1.676 224 Q HN 0.590 nan 8.270 nan 0.000 0.568 225 S N 2.809 118.249 115.700 -0.433 0.000 2.509 225 S HA -0.004 4.466 4.470 0.000 0.000 0.287 225 S C -0.224 173.973 174.600 -0.672 0.000 1.248 225 S CA -0.375 57.420 58.200 -0.674 0.000 1.089 225 S CB 0.150 62.942 63.200 -0.680 0.000 0.900 225 S HN 0.488 nan 8.310 nan 0.000 0.496 226 D N 1.909 121.999 120.400 -0.517 0.000 2.533 226 D HA -0.023 4.617 4.640 0.000 0.000 0.236 226 D C -0.357 175.742 176.300 -0.335 0.000 1.137 226 D CA 0.234 54.032 54.000 -0.338 0.000 0.867 226 D CB 0.367 41.057 40.800 -0.182 0.000 1.170 226 D HN 0.477 nan 8.370 nan 0.000 0.474 227 W N 3.823 125.089 121.300 -0.056 0.000 2.303 227 W HA 0.187 4.847 4.660 0.000 0.000 0.318 227 W C 1.034 177.542 176.519 -0.019 0.000 1.362 227 W CA -0.835 56.492 57.345 -0.029 0.000 1.234 227 W CB 0.022 29.470 29.460 -0.020 0.000 1.248 227 W HN 0.221 nan 8.180 nan 0.000 0.546 228 I N 0.832 121.535 120.570 0.222 0.000 2.764 228 I HA 0.501 4.671 4.170 0.000 0.000 0.294 228 I C -0.344 175.840 176.117 0.111 0.000 1.045 228 I CA -0.787 60.588 61.300 0.125 0.000 1.340 228 I CB 0.963 39.021 38.000 0.097 0.000 1.436 228 I HN 0.404 nan 8.210 nan 0.000 0.567 229 Q N 3.508 123.342 119.800 0.056 0.000 2.309 229 Q HA 0.536 4.876 4.340 0.000 0.000 0.273 229 Q C -1.755 174.230 176.000 -0.025 0.000 1.040 229 Q CA -0.657 55.158 55.803 0.020 0.000 0.834 229 Q CB 2.741 31.490 28.738 0.018 0.000 1.345 229 Q HN 0.537 nan 8.270 nan 0.000 0.414 230 L N 2.741 123.919 121.223 -0.074 0.000 2.262 230 L HA 0.394 4.734 4.340 0.000 0.000 0.288 230 L C -0.401 176.377 176.870 -0.154 0.000 1.035 230 L CA 0.006 54.754 54.840 -0.153 0.000 0.820 230 L CB 0.864 42.752 42.059 -0.286 0.000 1.204 230 L HN 0.419 nan 8.230 nan 0.000 0.424 231 K N 5.430 125.759 120.400 -0.119 0.000 2.295 231 K HA 0.307 4.627 4.320 0.000 0.000 0.270 231 K C -2.214 174.309 176.600 -0.128 0.000 1.011 231 K CA -1.455 54.773 56.287 -0.099 0.000 0.953 231 K CB 0.404 32.869 32.500 -0.059 0.000 0.956 231 K HN 0.326 nan 8.250 nan 0.000 0.477 232 P HA 0.013 nan 4.420 nan 0.000 0.277 232 P C -0.754 176.500 177.300 -0.076 0.000 1.240 232 P CA -0.053 62.978 63.100 -0.115 0.000 0.798 232 P CB 0.850 32.486 31.700 -0.106 0.000 0.979 233 Q N -2.672 117.089 119.800 -0.065 0.000 2.468 233 Q HA -0.130 4.210 4.340 0.000 0.000 0.256 233 Q C -0.524 175.456 176.000 -0.034 0.000 0.984 233 Q CA 0.897 56.681 55.803 -0.032 0.000 1.110 233 Q CB -2.521 26.212 28.738 -0.008 0.000 1.527 233 Q HN 0.372 nan 8.270 nan 0.000 0.535 234 V N 0.877 120.755 119.914 -0.060 0.000 2.888 234 V HA 0.385 4.505 4.120 0.000 0.000 0.309 234 V C 0.127 176.166 176.094 -0.092 0.000 1.114 234 V CA -0.997 61.273 62.300 -0.050 0.000 0.940 234 V CB 2.373 34.176 31.823 -0.033 0.000 1.021 234 V HN 0.097 nan 8.190 nan 0.000 0.426 235 N N 1.641 120.290 118.700 -0.085 0.000 2.518 235 N HA 0.336 5.076 4.740 0.000 0.000 0.266 235 N C -0.350 175.032 175.510 -0.213 0.000 1.196 235 N CA 0.169 53.092 53.050 -0.212 0.000 0.947 235 N CB 1.262 39.573 38.487 -0.293 0.000 1.098 235 N HN 0.684 nan 8.380 nan 0.000 0.450 236 T N 2.637 117.004 114.554 -0.312 0.000 2.809 236 T HA 0.295 4.645 4.350 0.000 0.000 0.284 236 T C -0.558 173.974 174.700 -0.280 0.000 0.992 236 T CA -0.379 61.613 62.100 -0.180 0.000 0.957 236 T CB 0.162 68.947 68.868 -0.138 0.000 0.942 236 T HN 0.195 nan 8.240 nan 0.000 0.439 237 Y N 3.641 123.933 120.300 -0.014 0.000 2.425 237 Y HA 0.512 5.062 4.550 0.000 0.000 0.347 237 Y C 0.222 176.121 175.900 -0.001 0.000 0.976 237 Y CA -0.825 57.272 58.100 -0.006 0.000 1.190 237 Y CB 0.335 38.791 38.460 -0.006 0.000 1.136 237 Y HN 0.382 nan 8.280 nan 0.000 0.517 238 L N 4.518 125.792 121.223 0.085 0.000 2.362 238 L HA 0.627 4.968 4.340 0.000 0.000 0.271 238 L C -0.431 176.472 176.870 0.054 0.000 1.002 238 L CA -1.063 53.813 54.840 0.060 0.000 0.818 238 L CB 2.107 44.186 42.059 0.033 0.000 1.298 238 L HN 0.407 nan 8.230 nan 0.000 0.420 239 K N 2.326 122.746 120.400 0.033 0.000 2.507 239 K HA 0.800 5.120 4.320 0.000 0.000 0.251 239 K C -1.643 174.937 176.600 -0.033 0.000 0.943 239 K CA -0.304 55.988 56.287 0.007 0.000 0.794 239 K CB 2.318 34.821 32.500 0.005 0.000 1.188 239 K HN 0.759 nan 8.250 nan 0.000 0.428 240 A N 1.871 124.661 122.820 -0.050 0.000 2.322 240 A HA 0.461 4.781 4.320 0.000 0.000 0.327 240 A C 0.999 178.493 177.584 -0.151 0.000 1.134 240 A CA -0.319 51.639 52.037 -0.131 0.000 0.831 240 A CB 0.911 19.873 19.000 -0.062 0.000 1.288 240 A HN 0.814 nan 8.150 nan 0.000 0.472 241 T N -1.037 113.350 114.554 -0.280 0.000 2.812 241 T HA 0.025 4.375 4.350 0.000 0.000 0.264 241 T C 0.673 175.354 174.700 -0.031 0.000 1.042 241 T CA 1.161 63.168 62.100 -0.156 0.000 1.140 241 T CB -0.150 68.609 68.868 -0.181 0.000 0.870 241 T HN 0.583 nan 8.240 nan 0.000 0.445 242 Q N 1.132 120.943 119.800 0.019 0.000 2.394 242 Q HA 0.369 4.710 4.340 0.000 0.000 0.273 242 Q C -3.032 172.979 176.000 0.019 0.000 1.089 242 Q CA -2.615 53.215 55.803 0.046 0.000 0.812 242 Q CB 2.293 31.066 28.738 0.059 0.000 1.353 242 Q HN 0.081 nan 8.270 nan 0.000 0.438 243 P HA -0.041 nan 4.420 nan 0.000 0.255 243 P C -0.903 176.378 177.300 -0.031 0.000 1.173 243 P CA 0.865 63.955 63.100 -0.017 0.000 0.780 243 P CB 0.416 32.102 31.700 -0.024 0.000 0.758 244 S N 1.691 117.397 115.700 0.010 0.000 2.768 244 S HA 0.670 5.140 4.470 0.000 0.000 0.300 244 S C 0.030 174.634 174.600 0.007 0.000 1.122 244 S CA -0.463 57.748 58.200 0.018 0.000 0.995 244 S CB 1.376 64.647 63.200 0.119 0.000 1.195 244 S HN 0.279 nan 8.310 nan 0.000 0.547 245 T N 0.997 115.558 114.554 0.011 0.000 2.921 245 T HA 0.554 4.904 4.350 0.000 0.000 0.297 245 T C -1.423 173.300 174.700 0.039 0.000 1.013 245 T CA -0.326 61.782 62.100 0.013 0.000 0.990 245 T CB 0.797 69.659 68.868 -0.011 0.000 1.023 245 T HN 0.418 nan 8.240 nan 0.000 0.447 246 I N 5.043 125.648 120.570 0.058 0.000 2.339 246 I HA 0.617 4.787 4.170 0.000 0.000 0.290 246 I C -1.018 175.157 176.117 0.098 0.000 0.994 246 I CA -0.372 60.986 61.300 0.098 0.000 1.191 246 I CB 0.970 39.045 38.000 0.125 0.000 1.343 246 I HN 0.344 nan 8.210 nan 0.000 0.458 247 V N 8.690 128.654 119.914 0.084 0.000 2.444 247 V HA 0.498 4.618 4.120 0.000 0.000 0.294 247 V C -0.441 175.708 176.094 0.092 0.000 1.022 247 V CA -0.601 61.706 62.300 0.011 0.000 0.850 247 V CB 0.899 32.702 31.823 -0.034 0.000 0.992 247 V HN 0.579 nan 8.190 nan 0.000 0.426 248 F N 1.472 121.426 119.950 0.006 0.000 2.593 248 F HA 0.874 5.401 4.527 0.000 0.000 0.320 248 F C -0.193 175.613 175.800 0.010 0.000 1.060 248 F CA -0.919 57.085 58.000 0.007 0.000 0.940 248 F CB 2.117 41.114 39.000 -0.006 0.000 1.268 248 F HN 0.347 nan 8.300 nan 0.000 0.475 249 T N 1.266 115.928 114.554 0.180 0.000 2.786 249 T HA 0.283 4.633 4.350 0.000 0.000 0.283 249 T C -0.704 174.116 174.700 0.200 0.000 0.992 249 T CA -0.483 61.674 62.100 0.096 0.000 0.954 249 T CB 0.369 69.302 68.868 0.108 0.000 0.934 249 T HN 0.782 nan 8.240 nan 0.000 0.440 250 E N 3.580 123.862 120.200 0.138 0.000 2.452 250 E HA 0.137 4.487 4.350 0.000 0.000 0.261 250 E C -0.287 176.143 176.600 -0.284 0.000 0.987 250 E CA 0.459 56.856 56.400 -0.005 0.000 0.926 250 E CB 0.613 30.367 29.700 0.089 0.000 0.934 250 E HN 0.447 nan 8.360 nan 0.000 0.452 251 K N 2.174 122.161 120.400 -0.688 0.000 2.426 251 K HA 0.548 4.868 4.320 0.000 0.000 0.251 251 K C -1.267 174.686 176.600 -1.078 0.000 0.941 251 K CA -0.601 55.250 56.287 -0.727 0.000 0.808 251 K CB 1.338 33.551 32.500 -0.478 0.000 1.265 251 K HN 0.266 nan 8.250 nan 0.000 0.432 252 F N 1.052 120.874 119.950 -0.213 0.000 2.613 252 F HA 0.452 4.980 4.527 0.000 0.000 0.310 252 F C -0.233 175.447 175.800 -0.200 0.000 1.085 252 F CA -1.003 56.901 58.000 -0.160 0.000 0.945 252 F CB 1.095 40.026 39.000 -0.116 0.000 1.298 252 F HN 0.135 nan 8.300 nan 0.000 0.455 253 L N 0.000 121.228 121.223 0.009 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.770 54.840 -0.117 0.000 0.813 253 L CB 0.000 41.959 42.059 -0.167 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502