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 3pfd_1_B DATA FIRST_RESID 18 DATA SEQUENCE EHIALREAIR ALAEKEIAPY AAEVDEKARF PEEALAALNS SGFSAIHVPE DATA SEQUENCE EYGGQGADSV ATCIVIEEVA RVDCSASLIP AVNKLGTMGL ILRGSEELKK DATA SEQUENCE QVLPAVASGE AMASYALSER EAGSDAASMR TRAVADGDDW ILNGSKCWIT DATA SEQUENCE NGGKSTWYTV MAVTDPDKGA NGISAFMVHK DDEGFTVGPK ERKLGIKGSP DATA SEQUENCE TTELYFENCR IPGDRIIGEP GTGFKTALAT LDHTRPTIGA QAVGIAQGAL DATA SEQUENCE DAAIAYTKER KQFGRPVSDN QGVQFMLADM AMKIEAARLM VYSAAARAER DATA SEQUENCE GXXXXGFISA ASKCFASDVA MEVTTDAVQL FGGYGYTQDF PVERMMRDAK DATA SEQUENCE ITQIYEGTNQ IQRVVMSRAL LR 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 18 E HA 0.000 nan 4.350 nan 0.000 0.291 18 E C 0.000 176.619 176.600 0.031 0.000 1.382 18 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 18 E CB 0.000 29.646 29.700 -0.090 0.000 0.812 19 H N 0.162 119.227 119.070 -0.008 0.000 2.482 19 H HA 0.171 4.726 4.556 -0.002 0.000 0.286 19 H C 2.152 177.478 175.328 -0.002 0.000 1.017 19 H CA 0.750 56.786 56.048 -0.018 0.000 1.322 19 H CB 0.358 30.081 29.762 -0.064 0.000 1.426 19 H HN 0.337 nan 8.280 nan 0.000 0.546 20 I N 1.275 121.914 120.570 0.114 0.000 2.163 20 I HA -0.262 3.907 4.170 -0.002 0.000 0.243 20 I C 2.675 178.833 176.117 0.068 0.000 1.085 20 I CA 1.347 62.692 61.300 0.074 0.000 1.347 20 I CB -1.265 36.764 38.000 0.047 0.000 1.044 20 I HN 0.275 nan 8.210 nan 0.000 0.408 21 A N 0.549 123.410 122.820 0.069 0.000 1.898 21 A HA -0.174 4.146 4.320 -0.002 0.000 0.216 21 A C 2.368 180.009 177.584 0.095 0.000 1.181 21 A CA 1.365 53.443 52.037 0.069 0.000 0.620 21 A CB -0.911 18.123 19.000 0.058 0.000 0.819 21 A HN 0.405 nan 8.150 nan 0.000 0.442 22 L N -0.170 121.127 121.223 0.123 0.000 2.012 22 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 22 L C 2.481 179.410 176.870 0.097 0.000 1.073 22 L CA 2.515 57.452 54.840 0.160 0.000 0.748 22 L CB -0.466 41.700 42.059 0.179 0.000 0.891 22 L HN 0.432 nan 8.230 nan 0.000 0.431 23 R N -0.425 120.110 120.500 0.059 0.000 2.083 23 R HA -0.204 4.135 4.340 -0.002 0.000 0.237 23 R C 2.224 178.525 176.300 0.003 0.000 1.137 23 R CA 2.091 58.200 56.100 0.016 0.000 0.951 23 R CB -0.299 30.019 30.300 0.029 0.000 0.851 23 R HN 0.563 nan 8.270 nan 0.000 0.434 24 E N -0.251 119.965 120.200 0.027 0.000 2.085 24 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 24 E C 1.941 178.549 176.600 0.013 0.000 0.994 24 E CA 1.303 57.716 56.400 0.021 0.000 0.801 24 E CB -0.136 29.584 29.700 0.034 0.000 0.743 24 E HN 0.457 nan 8.360 nan 0.000 0.453 25 A N 1.156 124.000 122.820 0.041 0.000 1.858 25 A HA -0.189 4.130 4.320 -0.002 0.000 0.216 25 A C 2.222 179.748 177.584 -0.097 0.000 1.190 25 A CA 1.312 53.387 52.037 0.064 0.000 0.617 25 A CB -0.509 18.632 19.000 0.235 0.000 0.827 25 A HN 0.252 nan 8.150 nan 0.000 0.443 26 I N -0.640 119.769 120.570 -0.267 0.000 2.315 26 I HA -0.126 4.043 4.170 -0.002 0.000 0.248 26 I C 2.370 178.332 176.117 -0.258 0.000 1.117 26 I CA 1.541 62.523 61.300 -0.531 0.000 1.404 26 I CB -0.332 37.267 38.000 -0.670 0.000 1.071 26 I HN 0.366 nan 8.210 nan 0.000 0.419 27 R N 0.440 120.857 120.500 -0.138 0.000 2.073 27 R HA -0.154 4.185 4.340 -0.002 0.000 0.234 27 R C 2.304 178.569 176.300 -0.060 0.000 1.134 27 R CA 1.537 57.590 56.100 -0.078 0.000 0.952 27 R CB -0.462 29.816 30.300 -0.038 0.000 0.850 27 R HN 0.452 nan 8.270 nan 0.000 0.433 28 A N 1.069 123.862 122.820 -0.045 0.000 1.883 28 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 28 A C 2.048 179.618 177.584 -0.024 0.000 1.186 28 A CA 1.456 53.481 52.037 -0.020 0.000 0.624 28 A CB -0.687 18.315 19.000 0.003 0.000 0.822 28 A HN 0.399 nan 8.150 nan 0.000 0.444 29 L N -0.340 120.853 121.223 -0.051 0.000 2.017 29 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 29 L C 2.703 179.550 176.870 -0.039 0.000 1.073 29 L CA 2.261 57.078 54.840 -0.038 0.000 0.745 29 L CB -0.769 41.240 42.059 -0.082 0.000 0.894 29 L HN 0.346 nan 8.230 nan 0.000 0.432 30 A N -0.910 121.864 122.820 -0.076 0.000 1.902 30 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 30 A C 2.208 179.776 177.584 -0.027 0.000 1.181 30 A CA 1.903 53.908 52.037 -0.054 0.000 0.623 30 A CB -0.642 18.313 19.000 -0.074 0.000 0.818 30 A HN 0.602 nan 8.150 nan 0.000 0.443 31 E N -0.855 119.328 120.200 -0.029 0.000 2.152 31 E HA -0.141 4.208 4.350 -0.002 0.000 0.192 31 E C 2.077 178.664 176.600 -0.023 0.000 0.983 31 E CA 1.238 57.623 56.400 -0.024 0.000 0.818 31 E CB -0.025 29.664 29.700 -0.019 0.000 0.758 31 E HN 0.674 nan 8.360 nan 0.000 0.467 32 K N 0.469 120.864 120.400 -0.008 0.000 2.098 32 K HA -0.069 4.250 4.320 -0.002 0.000 0.203 32 K C 1.472 178.090 176.600 0.030 0.000 1.051 32 K CA 0.941 57.230 56.287 0.004 0.000 0.957 32 K CB 0.435 32.944 32.500 0.016 0.000 0.738 32 K HN -0.085 nan 8.250 nan 0.000 0.447 33 E N -0.203 120.033 120.200 0.060 0.000 2.473 33 E HA 0.112 4.461 4.350 -0.002 0.000 0.204 33 E C 1.661 178.384 176.600 0.205 0.000 0.994 33 E CA 0.261 56.745 56.400 0.140 0.000 0.945 33 E CB 0.778 30.541 29.700 0.105 0.000 0.990 33 E HN 0.383 nan 8.360 nan 0.000 0.493 34 I N 0.128 120.765 120.570 0.113 0.000 3.518 34 I HA 0.103 4.272 4.170 -0.002 0.000 0.260 34 I C 2.285 178.445 176.117 0.071 0.000 1.148 34 I CA 0.577 61.946 61.300 0.116 0.000 1.440 34 I CB -0.304 37.718 38.000 0.036 0.000 1.485 34 I HN -0.096 nan 8.210 nan 0.000 0.456 35 A N 2.127 124.941 122.820 -0.010 0.000 1.958 35 A HA -0.147 4.172 4.320 -0.002 0.000 0.221 35 A C -0.211 177.293 177.584 -0.134 0.000 1.178 35 A CA 2.053 54.057 52.037 -0.055 0.000 0.642 35 A CB -2.059 16.910 19.000 -0.053 0.000 0.816 35 A HN 0.316 nan 8.150 nan 0.000 0.453 36 P HA -0.076 nan 4.420 nan 0.000 0.226 36 P C 0.255 177.214 177.300 -0.568 0.000 1.153 36 P CA 0.941 63.752 63.100 -0.482 0.000 0.777 36 P CB -0.117 31.161 31.700 -0.704 0.000 0.794 37 Y N -1.707 118.576 120.300 -0.030 0.000 2.467 37 Y HA 0.434 4.984 4.550 -0.000 0.000 0.250 37 Y C 2.311 178.185 175.900 -0.043 0.000 1.155 37 Y CA -0.076 58.005 58.100 -0.032 0.000 1.249 37 Y CB -0.983 37.461 38.460 -0.028 0.000 1.146 37 Y HN -0.122 nan 8.280 nan 0.000 0.524 38 A N 0.646 123.490 122.820 0.040 0.000 1.933 38 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 38 A C 2.416 179.993 177.584 -0.012 0.000 1.175 38 A CA 1.844 53.885 52.037 0.006 0.000 0.628 38 A CB -0.898 18.090 19.000 -0.020 0.000 0.814 38 A HN 0.380 nan 8.150 nan 0.000 0.444 39 A N -0.330 122.474 122.820 -0.027 0.000 1.898 39 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 39 A C 1.935 179.509 177.584 -0.016 0.000 1.181 39 A CA 1.624 53.638 52.037 -0.037 0.000 0.620 39 A CB -0.476 18.487 19.000 -0.062 0.000 0.819 39 A HN 0.619 nan 8.150 nan 0.000 0.442 40 E N -0.428 119.780 120.200 0.012 0.000 2.077 40 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 40 E C 1.990 178.604 176.600 0.024 0.000 0.989 40 E CA 1.201 57.619 56.400 0.030 0.000 0.800 40 E CB -0.247 29.498 29.700 0.076 0.000 0.746 40 E HN 0.357 nan 8.360 nan 0.000 0.452 41 V N 1.520 121.450 119.914 0.026 0.000 2.324 41 V HA -0.317 3.802 4.120 -0.002 0.000 0.250 41 V C 2.057 178.147 176.094 -0.008 0.000 1.060 41 V CA 2.337 64.637 62.300 0.001 0.000 1.042 41 V CB -0.501 31.308 31.823 -0.024 0.000 0.650 41 V HN 0.347 nan 8.190 nan 0.000 0.450 42 D N -0.043 120.348 120.400 -0.015 0.000 2.085 42 D HA -0.127 4.512 4.640 -0.002 0.000 0.199 42 D C 2.232 178.523 176.300 -0.016 0.000 0.981 42 D CA 1.661 55.648 54.000 -0.021 0.000 0.834 42 D CB -0.161 40.618 40.800 -0.034 0.000 0.992 42 D HN 0.418 nan 8.370 nan 0.000 0.457 43 E N 0.585 120.775 120.200 -0.018 0.000 2.118 43 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 43 E C 1.913 178.510 176.600 -0.006 0.000 0.992 43 E CA 1.473 57.863 56.400 -0.017 0.000 0.804 43 E CB -0.713 28.976 29.700 -0.019 0.000 0.741 43 E HN 0.172 nan 8.360 nan 0.000 0.458 44 K N -1.493 118.909 120.400 0.003 0.000 2.358 44 K HA 0.523 4.842 4.320 -0.002 0.000 0.197 44 K C 0.841 177.451 176.600 0.017 0.000 1.025 44 K CA 0.451 56.744 56.287 0.011 0.000 1.104 44 K CB 0.345 32.855 32.500 0.017 0.000 0.855 44 K HN 0.740 nan 8.250 nan 0.000 0.531 45 A N 2.440 125.269 122.820 0.015 0.000 2.466 45 A HA -0.256 4.063 4.320 -0.002 0.000 0.295 45 A C -0.026 177.583 177.584 0.043 0.000 1.465 45 A CA 1.310 53.362 52.037 0.024 0.000 0.744 45 A CB -1.762 17.253 19.000 0.025 0.000 1.098 45 A HN 0.525 nan 8.150 nan 0.000 0.402 46 R N -1.382 119.145 120.500 0.045 0.000 2.807 46 R HA 0.801 5.140 4.340 -0.002 0.000 0.276 46 R C -0.353 176.004 176.300 0.096 0.000 0.979 46 R CA -0.907 55.240 56.100 0.079 0.000 0.928 46 R CB 0.473 30.812 30.300 0.065 0.000 1.191 46 R HN 0.744 nan 8.270 nan 0.000 0.471 47 F N 3.646 123.602 119.950 0.008 0.000 2.607 47 F HA 0.210 4.738 4.527 0.002 0.000 0.374 47 F C -1.639 174.162 175.800 0.001 0.000 1.104 47 F CA -1.687 56.319 58.000 0.010 0.000 1.296 47 F CB 0.780 39.785 39.000 0.008 0.000 1.085 47 F HN 0.520 nan 8.300 nan 0.000 0.584 48 P HA 0.015 nan 4.420 nan 0.000 0.241 48 P C -0.053 177.084 177.300 -0.271 0.000 1.760 48 P CA 0.228 63.066 63.100 -0.438 0.000 1.081 48 P CB 0.336 31.776 31.700 -0.434 0.000 1.975 49 E N 1.639 121.867 120.200 0.047 0.000 2.077 49 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 49 E C 1.259 177.870 176.600 0.019 0.000 0.989 49 E CA 1.471 57.980 56.400 0.183 0.000 0.800 49 E CB 0.006 29.786 29.700 0.132 0.000 0.746 49 E HN 0.489 nan 8.360 nan 0.000 0.452 50 E N 1.278 121.398 120.200 -0.133 0.000 2.058 50 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 50 E C 1.991 178.558 176.600 -0.055 0.000 0.997 50 E CA 1.364 57.644 56.400 -0.200 0.000 0.801 50 E CB -0.366 28.975 29.700 -0.599 0.000 0.746 50 E HN 0.272 nan 8.360 nan 0.000 0.450 51 A N 0.795 123.593 122.820 -0.036 0.000 1.877 51 A HA -0.161 4.158 4.320 -0.002 0.000 0.216 51 A C 2.196 179.798 177.584 0.031 0.000 1.186 51 A CA 1.363 53.400 52.037 -0.000 0.000 0.620 51 A CB -0.770 18.205 19.000 -0.042 0.000 0.822 51 A HN 0.260 nan 8.150 nan 0.000 0.443 52 L N -0.085 121.172 121.223 0.057 0.000 2.013 52 L HA -0.167 4.172 4.340 -0.002 0.000 0.212 52 L C 2.715 179.649 176.870 0.107 0.000 1.073 52 L CA 2.450 57.374 54.840 0.141 0.000 0.753 52 L CB -0.768 41.481 42.059 0.316 0.000 0.890 52 L HN 0.363 nan 8.230 nan 0.000 0.432 53 A N -0.769 122.099 122.820 0.081 0.000 1.908 53 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 53 A C 2.415 180.039 177.584 0.066 0.000 1.181 53 A CA 1.967 54.040 52.037 0.061 0.000 0.627 53 A CB -1.154 17.866 19.000 0.033 0.000 0.818 53 A HN 0.606 nan 8.150 nan 0.000 0.445 54 A N -0.488 122.373 122.820 0.068 0.000 1.897 54 A HA 0.083 4.402 4.320 -0.002 0.000 0.215 54 A C 2.156 179.811 177.584 0.118 0.000 1.181 54 A CA 1.296 53.383 52.037 0.084 0.000 0.620 54 A CB -0.511 18.535 19.000 0.077 0.000 0.821 54 A HN 0.451 nan 8.150 nan 0.000 0.443 55 L N -0.253 121.041 121.223 0.118 0.000 2.056 55 L HA -0.178 4.161 4.340 -0.002 0.000 0.207 55 L C 2.310 179.272 176.870 0.153 0.000 1.078 55 L CA 1.125 56.064 54.840 0.164 0.000 0.749 55 L CB -0.621 41.519 42.059 0.135 0.000 0.901 55 L HN 0.335 nan 8.230 nan 0.000 0.433 56 N N -0.150 118.617 118.700 0.111 0.000 2.084 56 N HA -0.160 4.579 4.740 -0.002 0.000 0.190 56 N C 2.108 177.658 175.510 0.067 0.000 1.030 56 N CA 1.820 54.921 53.050 0.085 0.000 0.849 56 N CB -0.356 38.176 38.487 0.074 0.000 1.012 56 N HN 0.357 nan 8.380 nan 0.000 0.423 57 S N -0.245 115.498 115.700 0.071 0.000 2.436 57 S HA -0.019 4.450 4.470 -0.002 0.000 0.228 57 S C 1.889 176.522 174.600 0.055 0.000 1.014 57 S CA 1.014 59.247 58.200 0.055 0.000 0.950 57 S CB -0.349 62.883 63.200 0.053 0.000 0.784 57 S HN 0.359 nan 8.310 nan 0.000 0.504 58 S N 0.454 116.212 115.700 0.096 0.000 2.528 58 S HA 0.414 4.883 4.470 -0.002 0.000 0.219 58 S C 1.591 176.156 174.600 -0.059 0.000 0.985 58 S CA 0.423 58.684 58.200 0.103 0.000 0.914 58 S CB -0.681 62.712 63.200 0.322 0.000 0.776 58 S HN 1.532 nan 8.310 nan 0.000 0.526 59 G N 0.436 109.213 108.800 -0.037 0.000 2.160 59 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.244 59 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.244 59 G C 0.039 174.821 174.900 -0.196 0.000 1.022 59 G CA 0.272 45.295 45.100 -0.128 0.000 0.741 59 G HN 0.520 nan 8.290 nan 0.000 0.508 60 F N 1.063 121.030 119.950 0.029 0.000 2.695 60 F HA 0.231 4.757 4.527 -0.002 0.000 0.303 60 F C 2.291 178.115 175.800 0.040 0.000 1.091 60 F CA 0.791 58.809 58.000 0.031 0.000 1.300 60 F CB 0.594 39.611 39.000 0.028 0.000 1.071 60 F HN 0.324 nan 8.300 nan 0.000 0.578 61 S N -0.189 115.625 115.700 0.190 0.000 2.461 61 S HA 0.294 4.763 4.470 -0.002 0.000 0.228 61 S C 1.141 175.826 174.600 0.142 0.000 1.005 61 S CA 0.538 58.829 58.200 0.151 0.000 0.942 61 S CB 0.054 63.327 63.200 0.122 0.000 0.776 61 S HN 0.111 nan 8.310 nan 0.000 0.514 62 A N 1.009 123.903 122.820 0.122 0.000 3.426 62 A HA 0.492 4.811 4.320 -0.002 0.000 0.222 62 A C 0.683 178.295 177.584 0.046 0.000 1.090 62 A CA -0.319 51.805 52.037 0.144 0.000 1.026 62 A CB -0.800 18.247 19.000 0.078 0.000 1.342 62 A HN 0.590 nan 8.150 nan 0.000 0.695 63 I N -1.488 119.148 120.570 0.110 0.000 2.700 63 I HA -0.186 3.983 4.170 -0.002 0.000 0.261 63 I C 2.003 178.135 176.117 0.024 0.000 1.219 63 I CA 1.702 63.025 61.300 0.038 0.000 1.463 63 I CB -0.498 37.542 38.000 0.066 0.000 1.092 63 I HN 0.679 nan 8.210 nan 0.000 0.452 64 H N 1.664 120.742 119.070 0.013 0.000 2.491 64 H HA 0.123 4.677 4.556 -0.002 0.000 0.290 64 H C 0.857 176.192 175.328 0.011 0.000 1.050 64 H CA 0.410 56.463 56.048 0.007 0.000 1.309 64 H CB -1.323 28.438 29.762 -0.002 0.000 1.392 64 H HN 0.304 nan 8.280 nan 0.000 0.554 65 V N 4.512 124.017 119.914 -0.681 0.000 2.557 65 V HA 0.012 4.131 4.120 -0.002 0.000 0.301 65 V C -1.864 174.172 176.094 -0.097 0.000 1.026 65 V CA -0.792 61.265 62.300 -0.404 0.000 1.137 65 V CB 0.685 32.307 31.823 -0.333 0.000 0.917 65 V HN 0.292 nan 8.190 nan 0.000 0.484 66 P HA 0.083 nan 4.420 nan 0.000 0.269 66 P C 0.878 178.175 177.300 -0.006 0.000 1.209 66 P CA -0.049 63.079 63.100 0.047 0.000 0.776 66 P CB 0.541 32.310 31.700 0.115 0.000 0.876 67 E N 1.418 121.580 120.200 -0.063 0.000 2.147 67 E HA -0.301 4.048 4.350 -0.002 0.000 0.199 67 E C 1.617 178.116 176.600 -0.169 0.000 1.005 67 E CA 1.246 57.591 56.400 -0.092 0.000 0.810 67 E CB -0.107 29.543 29.700 -0.082 0.000 0.736 67 E HN 0.640 nan 8.360 nan 0.000 0.460 68 E N 0.250 120.262 120.200 -0.313 0.000 2.171 68 E HA -0.213 4.136 4.350 -0.002 0.000 0.197 68 E C 0.581 176.809 176.600 -0.620 0.000 0.997 68 E CA 1.107 57.179 56.400 -0.547 0.000 0.810 68 E CB 0.010 29.209 29.700 -0.835 0.000 0.738 68 E HN 0.392 nan 8.360 nan 0.000 0.467 69 Y N -1.014 119.252 120.300 -0.057 0.000 2.625 69 Y HA 0.370 4.919 4.550 -0.002 0.000 0.285 69 Y C 1.247 177.114 175.900 -0.055 0.000 1.168 69 Y CA 0.118 58.183 58.100 -0.058 0.000 1.250 69 Y CB 0.789 39.203 38.460 -0.075 0.000 1.130 69 Y HN 0.144 nan 8.280 nan 0.000 0.526 70 G N -0.183 108.614 108.800 -0.004 0.000 2.162 70 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.260 70 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.260 70 G C 0.734 175.624 174.900 -0.015 0.000 0.976 70 G CA -0.018 45.076 45.100 -0.010 0.000 0.655 70 G HN 0.786 nan 8.290 nan 0.000 0.533 71 G N -1.398 107.394 108.800 -0.012 0.000 2.562 71 G HA2 0.478 4.437 3.960 -0.002 0.000 0.275 71 G HA3 0.478 4.437 3.960 -0.002 0.000 0.275 71 G C 0.881 175.747 174.900 -0.055 0.000 1.196 71 G CA 0.240 45.315 45.100 -0.042 0.000 0.908 71 G HN 0.128 nan 8.290 nan 0.000 0.524 72 Q N 0.089 119.848 119.800 -0.068 0.000 2.226 72 Q HA -0.021 4.318 4.340 -0.002 0.000 0.204 72 Q C 2.012 177.987 176.000 -0.042 0.000 0.975 72 Q CA 1.020 56.784 55.803 -0.064 0.000 0.866 72 Q CB -0.437 28.254 28.738 -0.078 0.000 0.915 72 Q HN 1.163 nan 8.270 nan 0.000 0.440 73 G N 1.204 109.982 108.800 -0.037 0.000 2.356 73 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.296 73 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.296 73 G C 0.265 175.169 174.900 0.007 0.000 1.022 73 G CA 0.382 45.473 45.100 -0.016 0.000 0.961 73 G HN 0.593 nan 8.290 nan 0.000 0.510 74 A N -0.050 122.781 122.820 0.019 0.000 2.445 74 A HA 0.537 4.856 4.320 -0.002 0.000 0.242 74 A C 0.810 178.430 177.584 0.059 0.000 1.075 74 A CA 0.485 52.548 52.037 0.044 0.000 0.777 74 A CB 0.279 19.310 19.000 0.051 0.000 1.013 74 A HN 1.175 nan 8.150 nan 0.000 0.493 75 D N 0.560 121.003 120.400 0.073 0.000 2.363 75 D HA 0.205 4.844 4.640 -0.002 0.000 0.240 75 D C 1.266 177.590 176.300 0.041 0.000 1.236 75 D CA 0.228 54.270 54.000 0.070 0.000 0.927 75 D CB 0.463 41.324 40.800 0.101 0.000 1.150 75 D HN 0.417 nan 8.370 nan 0.000 0.458 76 S N -0.229 115.492 115.700 0.037 0.000 2.402 76 S HA -0.147 4.322 4.470 -0.002 0.000 0.229 76 S C 1.828 176.403 174.600 -0.043 0.000 1.021 76 S CA 0.778 58.989 58.200 0.019 0.000 0.974 76 S CB -0.666 62.559 63.200 0.042 0.000 0.800 76 S HN 0.402 nan 8.310 nan 0.000 0.484 77 V N 2.382 122.239 119.914 -0.095 0.000 2.379 77 V HA -0.034 4.085 4.120 -0.002 0.000 0.245 77 V C 3.145 178.968 176.094 -0.452 0.000 1.044 77 V CA 1.503 63.640 62.300 -0.272 0.000 1.036 77 V CB -1.434 30.220 31.823 -0.282 0.000 0.664 77 V HN 0.649 nan 8.190 nan 0.000 0.453 78 A N -0.130 122.416 122.820 -0.456 0.000 1.908 78 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 78 A C 2.399 179.896 177.584 -0.144 0.000 1.181 78 A CA 2.580 54.388 52.037 -0.382 0.000 0.627 78 A CB -1.040 17.868 19.000 -0.154 0.000 0.818 78 A HN 0.492 nan 8.150 nan 0.000 0.445 79 T N -0.801 113.715 114.554 -0.062 0.000 2.720 79 T HA -0.199 4.150 4.350 -0.002 0.000 0.268 79 T C 1.889 176.577 174.700 -0.021 0.000 1.037 79 T CA 1.591 63.692 62.100 0.002 0.000 1.144 79 T CB -0.687 68.199 68.868 0.030 0.000 0.864 79 T HN 0.580 nan 8.240 nan 0.000 0.444 80 C N 0.711 119.981 119.300 -0.049 0.000 2.429 80 C HA 0.050 4.509 4.460 -0.002 0.000 0.277 80 C C 2.645 177.642 174.990 0.012 0.000 1.262 80 C CA 0.132 59.151 59.018 0.001 0.000 1.733 80 C CB -1.219 26.561 27.740 0.066 0.000 2.010 80 C HN 0.548 nan 8.230 nan 0.000 0.483 81 I N 0.164 120.682 120.570 -0.086 0.000 2.286 81 I HA -0.166 4.003 4.170 -0.002 0.000 0.248 81 I C 2.419 178.515 176.117 -0.035 0.000 1.115 81 I CA 1.264 62.524 61.300 -0.067 0.000 1.392 81 I CB -0.409 37.473 38.000 -0.197 0.000 1.065 81 I HN 0.139 nan 8.210 nan 0.000 0.418 82 V N 1.019 120.916 119.914 -0.029 0.000 2.295 82 V HA -0.282 3.837 4.120 -0.002 0.000 0.246 82 V C 2.308 178.386 176.094 -0.026 0.000 1.049 82 V CA 1.965 64.249 62.300 -0.027 0.000 1.024 82 V CB -0.355 31.510 31.823 0.069 0.000 0.648 82 V HN 0.310 nan 8.190 nan 0.000 0.447 83 I N -0.053 120.516 120.570 -0.002 0.000 2.226 83 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 83 I C 2.613 178.729 176.117 -0.001 0.000 1.100 83 I CA 2.000 63.299 61.300 -0.002 0.000 1.374 83 I CB -0.343 37.654 38.000 -0.004 0.000 1.057 83 I HN 0.435 nan 8.210 nan 0.000 0.413 84 E N 0.888 121.096 120.200 0.014 0.000 2.051 84 E HA -0.248 4.101 4.350 -0.002 0.000 0.192 84 E C 2.004 178.606 176.600 0.004 0.000 0.991 84 E CA 1.219 57.634 56.400 0.024 0.000 0.799 84 E CB 0.080 29.823 29.700 0.072 0.000 0.748 84 E HN 0.384 nan 8.360 nan 0.000 0.449 85 E N 0.255 120.447 120.200 -0.013 0.000 2.106 85 E HA -0.117 4.232 4.350 -0.002 0.000 0.192 85 E C 2.290 178.860 176.600 -0.049 0.000 0.984 85 E CA 0.788 57.167 56.400 -0.036 0.000 0.806 85 E CB -0.023 29.637 29.700 -0.066 0.000 0.750 85 E HN 0.217 nan 8.360 nan 0.000 0.458 86 V N 1.607 121.487 119.914 -0.055 0.000 2.307 86 V HA -0.214 3.905 4.120 -0.002 0.000 0.245 86 V C 2.474 178.550 176.094 -0.030 0.000 1.045 86 V CA 1.756 64.027 62.300 -0.048 0.000 1.024 86 V CB -0.893 30.904 31.823 -0.044 0.000 0.651 86 V HN 0.228 nan 8.190 nan 0.000 0.449 87 A N 0.020 122.829 122.820 -0.019 0.000 2.024 87 A HA -0.269 4.050 4.320 -0.002 0.000 0.220 87 A C 2.388 179.963 177.584 -0.015 0.000 1.164 87 A CA 1.977 54.007 52.037 -0.012 0.000 0.643 87 A CB -0.667 18.332 19.000 -0.001 0.000 0.806 87 A HN 0.499 nan 8.150 nan 0.000 0.451 88 R N -0.142 120.349 120.500 -0.015 0.000 2.193 88 R HA -0.106 4.233 4.340 -0.002 0.000 0.229 88 R C 1.639 177.930 176.300 -0.016 0.000 1.110 88 R CA 1.896 57.989 56.100 -0.013 0.000 0.988 88 R CB -0.170 30.125 30.300 -0.009 0.000 0.871 88 R HN 0.585 nan 8.270 nan 0.000 0.458 89 V N -4.252 115.650 119.914 -0.021 0.000 3.572 89 V HA 0.280 4.399 4.120 -0.002 0.000 0.260 89 V C -0.221 175.858 176.094 -0.025 0.000 1.324 89 V CA 0.095 62.381 62.300 -0.022 0.000 1.068 89 V CB 0.865 32.674 31.823 -0.024 0.000 0.837 89 V HN 0.073 nan 8.190 nan 0.000 0.450 90 D N -1.007 119.377 120.400 -0.026 0.000 2.419 90 D HA 0.213 4.852 4.640 -0.002 0.000 0.219 90 D C 0.300 176.582 176.300 -0.030 0.000 1.349 90 D CA 0.019 54.001 54.000 -0.030 0.000 0.964 90 D CB 1.408 42.191 40.800 -0.029 0.000 1.463 90 D HN 0.078 nan 8.370 nan 0.000 0.573 91 C N 2.618 121.903 119.300 -0.026 0.000 2.440 91 C HA -0.046 4.413 4.460 -0.002 0.000 0.278 91 C C 2.486 177.471 174.990 -0.008 0.000 1.295 91 C CA 1.357 60.369 59.018 -0.011 0.000 1.738 91 C CB -0.859 26.877 27.740 -0.007 0.000 1.987 91 C HN 0.690 nan 8.230 nan 0.000 0.492 92 S N 0.784 116.465 115.700 -0.031 0.000 2.370 92 S HA -0.123 4.346 4.470 -0.002 0.000 0.226 92 S C 2.168 176.713 174.600 -0.092 0.000 1.033 92 S CA 1.515 59.685 58.200 -0.050 0.000 1.011 92 S CB -0.526 62.627 63.200 -0.080 0.000 0.852 92 S HN 0.832 nan 8.310 nan 0.000 0.457 93 A N 1.608 124.364 122.820 -0.107 0.000 1.933 93 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 93 A C 2.314 179.865 177.584 -0.054 0.000 1.175 93 A CA 1.918 53.885 52.037 -0.117 0.000 0.628 93 A CB -0.890 18.057 19.000 -0.088 0.000 0.814 93 A HN 0.632 nan 8.150 nan 0.000 0.444 94 S N -0.201 115.482 115.700 -0.029 0.000 2.447 94 S HA -0.013 4.456 4.470 -0.002 0.000 0.233 94 S C 1.655 176.256 174.600 0.002 0.000 1.006 94 S CA 1.168 59.362 58.200 -0.009 0.000 0.957 94 S CB -0.620 62.578 63.200 -0.003 0.000 0.773 94 S HN 0.454 nan 8.310 nan 0.000 0.507 95 L N 0.423 121.651 121.223 0.009 0.000 2.465 95 L HA 0.105 4.444 4.340 -0.002 0.000 0.224 95 L C 2.194 179.086 176.870 0.035 0.000 1.145 95 L CA 0.454 55.309 54.840 0.025 0.000 0.834 95 L CB -0.530 41.568 42.059 0.064 0.000 0.944 95 L HN 0.337 nan 8.230 nan 0.000 0.451 96 I N 0.628 121.218 120.570 0.034 0.000 2.090 96 I HA -0.196 3.973 4.170 -0.002 0.000 0.236 96 I C -0.226 175.931 176.117 0.067 0.000 1.064 96 I CA 1.537 62.882 61.300 0.075 0.000 1.324 96 I CB -1.429 36.623 38.000 0.086 0.000 1.044 96 I HN 0.198 nan 8.210 nan 0.000 0.399 97 P HA -0.087 nan 4.420 nan 0.000 0.220 97 P C 1.318 178.619 177.300 0.002 0.000 1.152 97 P CA 1.691 64.827 63.100 0.060 0.000 0.812 97 P CB 0.031 31.775 31.700 0.073 0.000 0.792 98 A N 0.072 122.877 122.820 -0.025 0.000 1.898 98 A HA -0.070 4.249 4.320 -0.002 0.000 0.216 98 A C 2.352 179.869 177.584 -0.113 0.000 1.181 98 A CA 1.651 53.639 52.037 -0.083 0.000 0.620 98 A CB -1.455 17.494 19.000 -0.085 0.000 0.819 98 A HN 0.079 nan 8.150 nan 0.000 0.442 99 V N 0.486 120.364 119.914 -0.060 0.000 2.878 99 V HA -0.120 3.999 4.120 -0.002 0.000 0.250 99 V C 2.036 178.114 176.094 -0.027 0.000 1.075 99 V CA 1.368 63.638 62.300 -0.050 0.000 1.096 99 V CB -0.884 30.942 31.823 0.004 0.000 0.724 99 V HN 0.477 nan 8.190 nan 0.000 0.467 100 N N 0.888 119.594 118.700 0.011 0.000 2.094 100 N HA -0.228 4.511 4.740 -0.002 0.000 0.191 100 N C 1.811 177.332 175.510 0.019 0.000 1.023 100 N CA 1.694 54.781 53.050 0.061 0.000 0.857 100 N CB -0.251 38.315 38.487 0.132 0.000 1.013 100 N HN 0.515 nan 8.380 nan 0.000 0.426 101 K N 0.253 120.531 120.400 -0.203 0.000 2.031 101 K HA -0.047 4.272 4.320 -0.002 0.000 0.205 101 K C 1.964 178.377 176.600 -0.312 0.000 1.049 101 K CA 0.547 56.487 56.287 -0.578 0.000 0.939 101 K CB -0.230 31.863 32.500 -0.679 0.000 0.717 101 K HN -0.008 nan 8.250 nan 0.000 0.438 102 L N 0.850 121.920 121.223 -0.255 0.000 2.042 102 L HA -0.077 4.262 4.340 -0.002 0.000 0.210 102 L C 1.999 178.724 176.870 -0.243 0.000 1.076 102 L CA 2.288 56.939 54.840 -0.315 0.000 0.749 102 L CB -0.914 40.964 42.059 -0.302 0.000 0.893 102 L HN 0.320 nan 8.230 nan 0.000 0.432 103 G N -2.922 105.845 108.800 -0.054 0.000 2.848 103 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.208 103 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.208 103 G C 1.161 176.089 174.900 0.047 0.000 1.152 103 G CA 0.903 46.049 45.100 0.077 0.000 0.789 103 G HN 0.520 nan 8.290 nan 0.000 0.531 104 T N -3.989 110.566 114.554 0.002 0.000 3.016 104 T HA 0.206 4.556 4.350 -0.002 0.000 0.271 104 T C 1.935 176.620 174.700 -0.025 0.000 0.968 104 T CA -0.039 62.062 62.100 0.003 0.000 0.891 104 T CB 0.088 68.999 68.868 0.072 0.000 1.149 104 T HN -0.050 nan 8.240 nan 0.000 0.524 105 M N 2.790 122.349 119.600 -0.070 0.000 2.132 105 M HA 0.290 4.769 4.480 -0.002 0.000 0.263 105 M C 2.289 178.524 176.300 -0.108 0.000 1.065 105 M CA 1.449 56.688 55.300 -0.102 0.000 1.122 105 M CB -1.126 31.379 32.600 -0.159 0.000 1.365 105 M HN 0.425 nan 8.290 nan 0.000 0.411 106 G N -0.290 108.460 108.800 -0.084 0.000 2.421 106 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.216 106 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.216 106 G C 1.453 176.302 174.900 -0.085 0.000 1.171 106 G CA 1.057 46.117 45.100 -0.066 0.000 0.775 106 G HN 0.463 nan 8.290 nan 0.000 0.543 107 L N 0.897 122.067 121.223 -0.089 0.000 1.989 107 L HA -0.038 4.301 4.340 -0.002 0.000 0.211 107 L C 2.710 179.495 176.870 -0.142 0.000 1.071 107 L CA 1.580 56.342 54.840 -0.130 0.000 0.749 107 L CB -0.586 41.374 42.059 -0.165 0.000 0.890 107 L HN 0.285 nan 8.230 nan 0.000 0.431 108 I N -0.954 119.536 120.570 -0.133 0.000 2.208 108 I HA -0.346 3.823 4.170 -0.002 0.000 0.245 108 I C 2.334 178.394 176.117 -0.095 0.000 1.097 108 I CA 1.550 62.780 61.300 -0.116 0.000 1.363 108 I CB -0.294 37.663 38.000 -0.071 0.000 1.051 108 I HN 0.289 nan 8.210 nan 0.000 0.413 109 L N -0.626 120.529 121.223 -0.113 0.000 2.313 109 L HA -0.069 4.270 4.340 -0.002 0.000 0.214 109 L C 1.975 178.794 176.870 -0.085 0.000 1.119 109 L CA 0.846 55.615 54.840 -0.119 0.000 0.809 109 L CB -0.076 41.883 42.059 -0.167 0.000 0.933 109 L HN 0.161 nan 8.230 nan 0.000 0.449 110 R N -1.269 119.181 120.500 -0.083 0.000 2.551 110 R HA 0.221 4.560 4.340 -0.002 0.000 0.316 110 R C 0.464 176.718 176.300 -0.075 0.000 0.934 110 R CA 0.095 56.152 56.100 -0.072 0.000 1.117 110 R CB 0.541 30.797 30.300 -0.073 0.000 1.626 110 R HN 0.110 nan 8.270 nan 0.000 0.513 111 G N 0.360 109.106 108.800 -0.091 0.000 2.539 111 G HA2 0.299 4.258 3.960 -0.002 0.000 0.258 111 G HA3 0.299 4.258 3.960 -0.002 0.000 0.258 111 G C -0.090 174.766 174.900 -0.072 0.000 1.202 111 G CA -0.104 44.937 45.100 -0.098 0.000 0.851 111 G HN 0.199 nan 8.290 nan 0.000 0.556 112 S N 0.261 115.924 115.700 -0.061 0.000 2.585 112 S HA 0.162 4.631 4.470 -0.002 0.000 0.273 112 S C 1.039 175.619 174.600 -0.033 0.000 1.339 112 S CA -0.305 57.875 58.200 -0.033 0.000 1.028 112 S CB 1.553 64.743 63.200 -0.017 0.000 0.906 112 S HN 0.612 nan 8.310 nan 0.000 0.528 113 E N 1.101 121.303 120.200 0.004 0.000 2.118 113 E HA -0.197 4.152 4.350 -0.002 0.000 0.195 113 E C 1.850 178.462 176.600 0.021 0.000 0.992 113 E CA 1.394 57.818 56.400 0.041 0.000 0.804 113 E CB -0.299 29.439 29.700 0.063 0.000 0.741 113 E HN 0.945 nan 8.360 nan 0.000 0.458 114 E N 0.558 120.763 120.200 0.007 0.000 2.051 114 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 114 E C 2.192 178.773 176.600 -0.031 0.000 0.991 114 E CA 0.752 57.155 56.400 0.004 0.000 0.799 114 E CB -0.029 29.680 29.700 0.015 0.000 0.748 114 E HN 0.088 nan 8.360 nan 0.000 0.449 115 L N 1.571 122.758 121.223 -0.060 0.000 2.027 115 L HA -0.129 4.210 4.340 -0.002 0.000 0.206 115 L C 2.157 178.893 176.870 -0.223 0.000 1.074 115 L CA 1.818 56.585 54.840 -0.122 0.000 0.745 115 L CB -0.383 41.608 42.059 -0.114 0.000 0.898 115 L HN -0.006 nan 8.230 nan 0.000 0.433 116 K N -0.257 120.005 120.400 -0.230 0.000 2.063 116 K HA -0.232 4.087 4.320 -0.002 0.000 0.208 116 K C 2.218 178.582 176.600 -0.393 0.000 1.048 116 K CA 2.086 58.133 56.287 -0.400 0.000 0.928 116 K CB -0.365 31.846 32.500 -0.482 0.000 0.713 116 K HN 0.434 nan 8.250 nan 0.000 0.442 117 K N 1.489 121.799 120.400 -0.151 0.000 2.147 117 K HA -0.182 4.137 4.320 -0.002 0.000 0.205 117 K C 1.854 178.424 176.600 -0.051 0.000 1.049 117 K CA 1.570 57.848 56.287 -0.015 0.000 0.936 117 K CB -0.640 31.904 32.500 0.073 0.000 0.722 117 K HN 0.333 nan 8.250 nan 0.000 0.446 118 Q N -0.548 119.190 119.800 -0.103 0.000 2.230 118 Q HA -0.018 4.321 4.340 -0.002 0.000 0.202 118 Q C 2.014 177.914 176.000 -0.167 0.000 0.963 118 Q CA 1.417 57.183 55.803 -0.063 0.000 0.866 118 Q CB 0.128 28.832 28.738 -0.057 0.000 0.931 118 Q HN 0.459 nan 8.270 nan 0.000 0.452 119 V N -0.449 119.203 119.914 -0.437 0.000 2.743 119 V HA -0.083 4.036 4.120 -0.002 0.000 0.237 119 V C 1.929 177.817 176.094 -0.342 0.000 1.113 119 V CA 0.514 62.391 62.300 -0.704 0.000 1.141 119 V CB -0.311 30.858 31.823 -1.089 0.000 0.873 119 V HN 0.224 nan 8.190 nan 0.000 0.486 120 L N 0.509 121.523 121.223 -0.349 0.000 2.012 120 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 120 L C -0.123 176.698 176.870 -0.082 0.000 1.073 120 L CA 1.912 56.590 54.840 -0.269 0.000 0.748 120 L CB -1.921 39.828 42.059 -0.517 0.000 0.891 120 L HN 0.341 nan 8.230 nan 0.000 0.431 121 P HA -0.207 nan 4.420 nan 0.000 0.216 121 P C 1.462 178.792 177.300 0.050 0.000 1.150 121 P CA 1.904 65.038 63.100 0.057 0.000 0.843 121 P CB -0.030 31.717 31.700 0.078 0.000 0.787 122 A N -0.838 122.025 122.820 0.071 0.000 1.933 122 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 122 A C 2.299 179.935 177.584 0.087 0.000 1.175 122 A CA 1.711 53.813 52.037 0.108 0.000 0.628 122 A CB -1.608 17.517 19.000 0.208 0.000 0.814 122 A HN 0.051 nan 8.150 nan 0.000 0.444 123 V N -0.313 119.635 119.914 0.057 0.000 2.379 123 V HA -0.165 3.954 4.120 -0.002 0.000 0.245 123 V C 3.037 179.139 176.094 0.014 0.000 1.044 123 V CA 1.684 64.009 62.300 0.043 0.000 1.036 123 V CB -1.198 30.633 31.823 0.013 0.000 0.664 123 V HN 0.587 nan 8.190 nan 0.000 0.453 124 A N 0.859 123.671 122.820 -0.014 0.000 1.940 124 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 124 A C 2.474 180.057 177.584 -0.002 0.000 1.176 124 A CA 2.395 54.417 52.037 -0.024 0.000 0.631 124 A CB -0.666 18.325 19.000 -0.015 0.000 0.814 124 A HN 0.690 nan 8.150 nan 0.000 0.446 125 S N -2.378 113.333 115.700 0.019 0.000 2.527 125 S HA 0.367 4.836 4.470 -0.002 0.000 0.222 125 S C 1.455 176.074 174.600 0.030 0.000 0.985 125 S CA 1.152 59.365 58.200 0.022 0.000 0.921 125 S CB -0.111 63.108 63.200 0.031 0.000 0.772 125 S HN 1.966 nan 8.310 nan 0.000 0.529 126 G N -0.043 108.782 108.800 0.042 0.000 2.175 126 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.244 126 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.244 126 G C 0.707 175.640 174.900 0.055 0.000 0.982 126 G CA 0.962 46.093 45.100 0.053 0.000 0.641 126 G HN 0.905 nan 8.290 nan 0.000 0.527 127 E N -0.750 119.484 120.200 0.058 0.000 2.152 127 E HA 0.639 4.988 4.350 -0.002 0.000 0.192 127 E C 1.385 178.021 176.600 0.059 0.000 0.983 127 E CA 2.018 58.453 56.400 0.058 0.000 0.818 127 E CB 0.048 29.791 29.700 0.071 0.000 0.758 127 E HN 2.281 nan 8.360 nan 0.000 0.467 128 A N -0.545 122.323 122.820 0.079 0.000 2.449 128 A HA 0.779 5.098 4.320 -0.002 0.000 0.302 128 A C -0.343 177.288 177.584 0.078 0.000 1.048 128 A CA -0.639 51.446 52.037 0.079 0.000 0.708 128 A CB 1.337 20.438 19.000 0.168 0.000 1.274 128 A HN 0.262 nan 8.150 nan 0.000 0.410 129 M N 1.254 120.875 119.600 0.036 0.000 2.444 129 M HA 0.647 5.126 4.480 -0.002 0.000 0.319 129 M C 0.211 176.515 176.300 0.006 0.000 1.183 129 M CA -0.335 54.985 55.300 0.034 0.000 1.032 129 M CB 1.953 34.566 32.600 0.022 0.000 1.569 129 M HN 0.839 nan 8.290 nan 0.000 0.468 130 A N 1.275 124.102 122.820 0.011 0.000 2.365 130 A HA 0.841 5.160 4.320 -0.002 0.000 0.318 130 A C -0.812 176.727 177.584 -0.076 0.000 1.091 130 A CA -0.571 51.451 52.037 -0.024 0.000 0.763 130 A CB 1.370 20.403 19.000 0.055 0.000 1.248 130 A HN 0.741 nan 8.150 nan 0.000 0.442 131 S N -0.413 115.175 115.700 -0.186 0.000 2.648 131 S HA 0.681 5.150 4.470 -0.002 0.000 0.305 131 S C -1.595 173.092 174.600 0.145 0.000 1.094 131 S CA -0.283 57.880 58.200 -0.062 0.000 0.983 131 S CB 1.277 64.362 63.200 -0.191 0.000 1.101 131 S HN 0.656 nan 8.310 nan 0.000 0.514 132 Y N 1.225 121.573 120.300 0.079 0.000 2.331 132 Y HA 0.611 5.160 4.550 -0.002 0.000 0.334 132 Y C -0.714 175.288 175.900 0.170 0.000 0.960 132 Y CA -0.985 57.176 58.100 0.101 0.000 1.130 132 Y CB 0.967 39.449 38.460 0.036 0.000 1.164 132 Y HN 0.680 nan 8.280 nan 0.000 0.458 133 A N 7.236 129.927 122.820 -0.214 0.000 2.664 133 A HA 0.459 4.778 4.320 -0.002 0.000 0.338 133 A C -0.523 176.923 177.584 -0.231 0.000 1.280 133 A CA -0.384 51.612 52.037 -0.068 0.000 0.809 133 A CB 0.124 19.234 19.000 0.184 0.000 1.114 133 A HN 0.905 nan 8.150 nan 0.000 0.479 134 L N 1.674 122.727 121.223 -0.283 0.000 2.433 134 L HA 0.348 4.687 4.340 -0.002 0.000 0.200 134 L C 0.972 177.860 176.870 0.030 0.000 1.059 134 L CA 1.287 56.024 54.840 -0.172 0.000 0.835 134 L CB 0.035 41.984 42.059 -0.183 0.000 1.076 134 L HN 0.384 nan 8.230 nan 0.000 0.481 135 S N 0.578 116.343 115.700 0.109 0.000 2.592 135 S HA 0.397 4.866 4.470 -0.002 0.000 0.271 135 S C -0.388 174.309 174.600 0.162 0.000 1.326 135 S CA -0.467 57.852 58.200 0.199 0.000 1.024 135 S CB 0.734 64.149 63.200 0.358 0.000 0.921 135 S HN 0.304 nan 8.310 nan 0.000 0.527 136 E N 0.295 120.588 120.200 0.155 0.000 2.416 136 E HA 0.357 4.706 4.350 -0.002 0.000 0.273 136 E C 0.328 176.983 176.600 0.092 0.000 0.935 136 E CA -1.057 55.393 56.400 0.084 0.000 0.784 136 E CB 0.935 30.679 29.700 0.073 0.000 1.301 136 E HN 0.225 nan 8.360 nan 0.000 0.454 137 R N 0.885 121.395 120.500 0.017 0.000 2.119 137 R HA -0.148 4.191 4.340 -0.002 0.000 0.246 137 R C 0.938 177.298 176.300 0.099 0.000 1.146 137 R CA 1.483 57.602 56.100 0.031 0.000 0.962 137 R CB -0.089 30.203 30.300 -0.014 0.000 0.863 137 R HN 0.495 nan 8.270 nan 0.000 0.442 138 E N -0.908 119.340 120.200 0.080 0.000 2.476 138 E HA 0.206 4.555 4.350 -0.002 0.000 0.196 138 E C -0.392 176.261 176.600 0.088 0.000 1.029 138 E CA 0.012 56.459 56.400 0.079 0.000 0.896 138 E CB 0.971 30.704 29.700 0.054 0.000 1.012 138 E HN 0.154 nan 8.360 nan 0.000 0.475 139 A N 0.438 123.326 122.820 0.113 0.000 2.943 139 A HA 0.620 4.939 4.320 -0.002 0.000 0.327 139 A C 0.706 178.388 177.584 0.165 0.000 1.141 139 A CA -0.158 51.951 52.037 0.119 0.000 0.773 139 A CB 0.583 19.642 19.000 0.098 0.000 1.143 139 A HN 0.129 nan 8.150 nan 0.000 0.463 140 G N 0.231 109.132 108.800 0.169 0.000 2.571 140 G HA2 0.226 4.185 3.960 -0.002 0.000 0.225 140 G HA3 0.226 4.185 3.960 -0.002 0.000 0.225 140 G C 1.440 176.421 174.900 0.134 0.000 1.731 140 G CA 1.058 46.264 45.100 0.177 0.000 0.858 140 G HN 0.500 nan 8.290 nan 0.000 0.611 141 S N 0.692 116.453 115.700 0.102 0.000 2.370 141 S HA -0.102 4.367 4.470 -0.002 0.000 0.226 141 S C 1.163 175.833 174.600 0.116 0.000 1.033 141 S CA 1.300 59.555 58.200 0.091 0.000 1.011 141 S CB -0.205 63.034 63.200 0.065 0.000 0.852 141 S HN 0.441 nan 8.310 nan 0.000 0.457 142 D N 1.028 121.492 120.400 0.108 0.000 2.619 142 D HA 0.469 5.108 4.640 -0.002 0.000 0.224 142 D C 0.825 177.198 176.300 0.122 0.000 1.133 142 D CA -0.038 54.024 54.000 0.103 0.000 1.017 142 D CB 0.176 41.016 40.800 0.066 0.000 1.077 142 D HN 0.175 nan 8.370 nan 0.000 0.503 143 A N 2.292 125.236 122.820 0.206 0.000 1.969 143 A HA -0.008 4.311 4.320 -0.002 0.000 0.218 143 A C 2.132 179.828 177.584 0.188 0.000 1.169 143 A CA 1.330 53.525 52.037 0.264 0.000 0.635 143 A CB -0.309 18.931 19.000 0.400 0.000 0.810 143 A HN 0.504 nan 8.150 nan 0.000 0.445 144 A N 0.279 123.089 122.820 -0.016 0.000 2.172 144 A HA 0.035 4.354 4.320 -0.002 0.000 0.216 144 A C 2.070 179.547 177.584 -0.177 0.000 1.154 144 A CA 1.609 53.401 52.037 -0.408 0.000 0.701 144 A CB -0.685 17.866 19.000 -0.749 0.000 0.789 144 A HN 0.973 nan 8.150 nan 0.000 0.465 145 S N -0.072 115.595 115.700 -0.055 0.000 2.660 145 S HA 0.278 4.747 4.470 -0.002 0.000 0.227 145 S C 0.841 175.443 174.600 0.003 0.000 0.948 145 S CA -0.073 58.112 58.200 -0.026 0.000 0.948 145 S CB -1.155 62.043 63.200 -0.003 0.000 0.779 145 S HN 0.626 nan 8.310 nan 0.000 0.487 146 M N 0.516 120.124 119.600 0.013 0.000 2.247 146 M HA 0.250 4.729 4.480 -0.002 0.000 0.318 146 M C 0.677 176.987 176.300 0.016 0.000 1.054 146 M CA 0.351 55.669 55.300 0.031 0.000 1.117 146 M CB 0.367 32.994 32.600 0.045 0.000 1.515 146 M HN 0.015 nan 8.290 nan 0.000 0.442 147 R N -0.191 120.324 120.500 0.024 0.000 2.394 147 R HA 0.197 4.536 4.340 -0.002 0.000 0.220 147 R C -0.090 176.221 176.300 0.018 0.000 0.887 147 R CA 0.005 56.117 56.100 0.021 0.000 1.034 147 R CB 0.562 30.879 30.300 0.029 0.000 1.179 147 R HN 0.794 nan 8.270 nan 0.000 0.561 148 T N 3.396 117.958 114.554 0.013 0.000 2.934 148 T HA 0.036 4.385 4.350 -0.002 0.000 0.306 148 T C 0.192 174.867 174.700 -0.043 0.000 1.042 148 T CA 0.454 62.543 62.100 -0.018 0.000 1.145 148 T CB 0.349 69.175 68.868 -0.069 0.000 0.982 148 T HN 0.283 nan 8.240 nan 0.000 0.544 149 R N 0.575 121.045 120.500 -0.050 0.000 2.807 149 R HA 0.804 5.143 4.340 -0.002 0.000 0.276 149 R C -1.533 174.722 176.300 -0.075 0.000 0.979 149 R CA -1.272 54.808 56.100 -0.034 0.000 0.928 149 R CB 1.801 32.105 30.300 0.006 0.000 1.191 149 R HN 0.556 nan 8.270 nan 0.000 0.471 150 A N 2.121 124.915 122.820 -0.043 0.000 2.319 150 A HA 0.566 4.885 4.320 -0.002 0.000 0.310 150 A C -0.962 176.734 177.584 0.187 0.000 1.152 150 A CA -0.786 51.217 52.037 -0.058 0.000 0.783 150 A CB 1.763 20.551 19.000 -0.354 0.000 1.184 150 A HN 0.422 nan 8.150 nan 0.000 0.474 151 V N 2.387 122.428 119.914 0.211 0.000 2.409 151 V HA 0.605 4.724 4.120 -0.002 0.000 0.291 151 V C 0.814 177.014 176.094 0.177 0.000 1.020 151 V CA -0.473 61.956 62.300 0.215 0.000 0.848 151 V CB 1.306 33.184 31.823 0.091 0.000 0.990 151 V HN 1.207 nan 8.190 nan 0.000 0.430 152 A N 3.424 126.261 122.820 0.029 0.000 2.498 152 A HA 0.443 4.762 4.320 -0.002 0.000 0.239 152 A C 0.024 177.461 177.584 -0.245 0.000 1.068 152 A CA 0.293 52.051 52.037 -0.465 0.000 0.766 152 A CB 0.018 18.617 19.000 -0.667 0.000 1.003 152 A HN 0.942 nan 8.150 nan 0.000 0.497 153 D N 0.908 121.142 120.400 -0.277 0.000 2.328 153 D HA 0.472 5.112 4.640 -0.002 0.000 0.243 153 D C 0.685 176.887 176.300 -0.164 0.000 1.324 153 D CA 1.160 55.065 54.000 -0.158 0.000 0.966 153 D CB 0.049 40.795 40.800 -0.089 0.000 1.324 153 D HN 1.282 nan 8.370 nan 0.000 0.549 154 G N 3.665 112.372 108.800 -0.155 0.000 2.543 154 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.286 154 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.286 154 G C 0.660 175.459 174.900 -0.168 0.000 1.153 154 G CA 0.379 45.403 45.100 -0.127 0.000 0.968 154 G HN 0.495 nan 8.290 nan 0.000 0.544 155 D N 2.460 122.781 120.400 -0.131 0.000 2.340 155 D HA 0.244 4.883 4.640 -0.002 0.000 0.220 155 D C 0.373 176.573 176.300 -0.167 0.000 1.039 155 D CA 0.708 54.632 54.000 -0.127 0.000 0.866 155 D CB 0.084 40.848 40.800 -0.059 0.000 0.913 155 D HN 0.400 nan 8.370 nan 0.000 0.523 156 D N -0.871 119.398 120.400 -0.218 0.000 2.414 156 D HA 0.291 4.930 4.640 -0.002 0.000 0.241 156 D C -0.369 175.720 176.300 -0.351 0.000 1.008 156 D CA -0.489 53.408 54.000 -0.172 0.000 1.001 156 D CB 0.976 41.740 40.800 -0.060 0.000 1.277 156 D HN -0.068 nan 8.370 nan 0.000 0.538 157 W N 0.473 121.757 121.300 -0.028 0.000 2.529 157 W HA 0.425 5.083 4.660 -0.004 0.000 0.321 157 W C -0.349 176.078 176.519 -0.153 0.000 1.047 157 W CA -0.731 56.545 57.345 -0.116 0.000 1.216 157 W CB 1.191 30.500 29.460 -0.251 0.000 1.357 157 W HN -0.016 nan 8.180 nan 0.000 0.489 158 I N 5.172 125.802 120.570 0.100 0.000 2.307 158 I HA 0.226 4.395 4.170 -0.002 0.000 0.289 158 I C -0.432 175.677 176.117 -0.013 0.000 1.021 158 I CA -1.149 60.172 61.300 0.035 0.000 1.224 158 I CB 0.315 38.333 38.000 0.029 0.000 1.376 158 I HN 0.180 nan 8.210 nan 0.000 0.470 159 L N 7.661 128.852 121.223 -0.053 0.000 2.289 159 L HA 0.422 4.761 4.340 -0.002 0.000 0.285 159 L C 0.262 177.145 176.870 0.022 0.000 1.049 159 L CA 0.151 54.913 54.840 -0.129 0.000 0.804 159 L CB 0.488 42.356 42.059 -0.319 0.000 1.195 159 L HN 0.455 nan 8.230 nan 0.000 0.428 160 N N 2.210 120.913 118.700 0.004 0.000 2.371 160 N HA 0.780 5.519 4.740 -0.002 0.000 0.291 160 N C -0.175 175.395 175.510 0.100 0.000 1.053 160 N CA 0.089 53.196 53.050 0.096 0.000 0.870 160 N CB 2.499 41.024 38.487 0.064 0.000 1.503 160 N HN 0.760 nan 8.380 nan 0.000 0.485 161 G N 0.564 109.498 108.800 0.223 0.000 2.366 161 G HA2 0.224 4.183 3.960 -0.002 0.000 0.190 161 G HA3 0.224 4.183 3.960 -0.002 0.000 0.190 161 G C -1.699 173.418 174.900 0.362 0.000 1.299 161 G CA -0.051 45.177 45.100 0.213 0.000 1.056 161 G HN 0.863 nan 8.290 nan 0.000 0.468 162 S N -0.762 115.122 115.700 0.306 0.000 2.567 162 S HA 0.817 5.286 4.470 -0.002 0.000 0.270 162 S C -1.674 173.030 174.600 0.174 0.000 1.152 162 S CA -0.846 57.515 58.200 0.268 0.000 0.835 162 S CB 2.641 65.964 63.200 0.205 0.000 1.115 162 S HN 0.815 nan 8.310 nan 0.000 0.459 163 K N 0.298 120.754 120.400 0.093 0.000 2.443 163 K HA 0.839 5.158 4.320 -0.002 0.000 0.251 163 K C -0.628 175.918 176.600 -0.090 0.000 0.972 163 K CA -0.445 55.875 56.287 0.056 0.000 0.833 163 K CB 1.652 34.248 32.500 0.161 0.000 1.317 163 K HN 1.210 nan 8.250 nan 0.000 0.441 164 C N -2.532 116.712 119.300 -0.093 0.000 3.291 164 C HA 0.671 5.131 4.460 -0.002 0.000 0.316 164 C C -0.557 174.386 174.990 -0.079 0.000 1.391 164 C CA -0.886 57.975 59.018 -0.260 0.000 1.394 164 C CB -0.132 27.275 27.740 -0.556 0.000 1.744 164 C HN 1.114 nan 8.230 nan 0.000 0.461 165 W N -0.031 121.298 121.300 0.048 0.000 3.750 165 W HA -0.104 4.555 4.660 -0.001 0.000 0.329 165 W C 0.062 176.647 176.519 0.111 0.000 1.247 165 W CA -0.322 57.072 57.345 0.081 0.000 0.698 165 W CB -1.388 28.130 29.460 0.096 0.000 2.324 165 W HN 0.592 nan 8.180 nan 0.000 1.357 166 I N 1.395 122.119 120.570 0.257 0.000 2.347 166 I HA 0.086 4.255 4.170 -0.002 0.000 0.294 166 I C 1.268 177.534 176.117 0.247 0.000 1.090 166 I CA 0.009 61.462 61.300 0.255 0.000 1.314 166 I CB -0.522 37.626 38.000 0.246 0.000 1.423 166 I HN -0.158 nan 8.210 nan 0.000 0.503 167 T N 7.330 122.034 114.554 0.250 0.000 2.928 167 T HA 0.025 4.374 4.350 -0.002 0.000 0.305 167 T C 1.039 175.851 174.700 0.186 0.000 1.035 167 T CA 0.149 62.380 62.100 0.218 0.000 1.145 167 T CB 0.028 69.016 68.868 0.200 0.000 0.963 167 T HN 0.589 nan 8.240 nan 0.000 0.545 168 N N 0.021 118.835 118.700 0.190 0.000 2.800 168 N HA -0.128 4.611 4.740 -0.002 0.000 0.250 168 N C 0.527 176.121 175.510 0.141 0.000 1.078 168 N CA 1.148 54.303 53.050 0.175 0.000 0.804 168 N CB -1.453 37.128 38.487 0.157 0.000 1.135 168 N HN 0.900 nan 8.380 nan 0.000 0.565 169 G N -0.634 108.286 108.800 0.200 0.000 2.305 169 G HA2 0.385 4.344 3.960 -0.002 0.000 0.243 169 G HA3 0.385 4.344 3.960 -0.002 0.000 0.243 169 G C 1.245 176.239 174.900 0.156 0.000 1.288 169 G CA 0.893 46.155 45.100 0.271 0.000 0.901 169 G HN 0.973 nan 8.290 nan 0.000 0.516 170 G N 1.803 110.715 108.800 0.186 0.000 2.225 170 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.254 170 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.254 170 G C 1.276 176.173 174.900 -0.004 0.000 0.988 170 G CA 0.839 45.970 45.100 0.051 0.000 0.625 170 G HN 0.663 nan 8.290 nan 0.000 0.527 171 K N 0.159 120.546 120.400 -0.020 0.000 2.399 171 K HA 0.297 4.616 4.320 -0.002 0.000 0.196 171 K C 1.206 177.733 176.600 -0.122 0.000 1.117 171 K CA 0.428 56.617 56.287 -0.163 0.000 0.965 171 K CB 0.365 32.638 32.500 -0.379 0.000 0.983 171 K HN 0.329 nan 8.250 nan 0.000 0.531 172 S N 1.056 116.699 115.700 -0.094 0.000 2.585 172 S HA 0.082 4.551 4.470 -0.002 0.000 0.273 172 S C 1.161 175.651 174.600 -0.183 0.000 1.339 172 S CA 0.066 58.135 58.200 -0.217 0.000 1.028 172 S CB 1.302 64.191 63.200 -0.518 0.000 0.906 172 S HN 0.172 nan 8.310 nan 0.000 0.528 173 T N 0.893 115.302 114.554 -0.241 0.000 2.983 173 T HA 0.098 4.447 4.350 -0.002 0.000 0.250 173 T C -0.164 174.158 174.700 -0.629 0.000 1.037 173 T CA 0.556 62.394 62.100 -0.436 0.000 1.142 173 T CB 0.004 68.621 68.868 -0.418 0.000 0.876 173 T HN 0.611 nan 8.240 nan 0.000 0.455 174 W N 0.588 121.736 121.300 -0.253 0.000 2.632 174 W HA 0.609 5.271 4.660 0.004 0.000 0.328 174 W C -1.385 174.979 176.519 -0.259 0.000 1.044 174 W CA -1.109 56.148 57.345 -0.147 0.000 1.225 174 W CB 1.050 30.462 29.460 -0.079 0.000 1.396 174 W HN 0.036 nan 8.180 nan 0.000 0.499 175 Y N 1.362 121.795 120.300 0.221 0.000 2.338 175 Y HA 0.347 4.895 4.550 -0.004 0.000 0.333 175 Y C 0.349 176.337 175.900 0.148 0.000 0.968 175 Y CA -1.112 57.074 58.100 0.143 0.000 1.123 175 Y CB 1.887 40.370 38.460 0.039 0.000 1.165 175 Y HN 0.118 nan 8.280 nan 0.000 0.452 176 T N 4.277 118.980 114.554 0.248 0.000 2.727 176 T HA 0.392 4.741 4.350 -0.002 0.000 0.295 176 T C -0.334 174.419 174.700 0.088 0.000 0.915 176 T CA -0.347 61.854 62.100 0.168 0.000 1.066 176 T CB -0.038 68.952 68.868 0.204 0.000 0.891 176 T HN 0.284 nan 8.240 nan 0.000 0.516 177 V N 5.832 125.791 119.914 0.076 0.000 2.444 177 V HA 0.417 4.536 4.120 -0.002 0.000 0.294 177 V C -0.041 176.049 176.094 -0.006 0.000 1.022 177 V CA -0.996 61.312 62.300 0.012 0.000 0.850 177 V CB 1.665 33.480 31.823 -0.014 0.000 0.992 177 V HN 0.785 nan 8.190 nan 0.000 0.426 178 M N 4.133 123.696 119.600 -0.062 0.000 2.233 178 M HA 0.800 5.279 4.480 -0.002 0.000 0.355 178 M C 0.002 176.295 176.300 -0.013 0.000 1.191 178 M CA -0.047 55.241 55.300 -0.020 0.000 1.101 178 M CB 1.151 33.749 32.600 -0.004 0.000 1.592 178 M HN 0.777 nan 8.290 nan 0.000 0.461 179 A N 2.528 125.370 122.820 0.038 0.000 2.587 179 A HA 0.723 5.042 4.320 -0.002 0.000 0.293 179 A C -1.054 176.551 177.584 0.035 0.000 1.087 179 A CA -0.747 51.292 52.037 0.005 0.000 0.692 179 A CB 1.316 20.268 19.000 -0.080 0.000 1.291 179 A HN 0.509 nan 8.150 nan 0.000 0.407 180 V N 2.028 121.949 119.914 0.012 0.000 2.470 180 V HA 0.281 4.400 4.120 -0.002 0.000 0.276 180 V C 1.403 177.522 176.094 0.041 0.000 1.040 180 V CA 0.980 63.290 62.300 0.017 0.000 1.008 180 V CB 0.486 32.313 31.823 0.007 0.000 0.990 180 V HN 1.127 nan 8.190 nan 0.000 0.477 181 T N -0.338 114.248 114.554 0.053 0.000 3.015 181 T HA 0.129 4.478 4.350 -0.002 0.000 0.250 181 T C 0.332 175.092 174.700 0.100 0.000 1.057 181 T CA 0.107 62.270 62.100 0.105 0.000 1.066 181 T CB 0.298 69.231 68.868 0.108 0.000 0.959 181 T HN 0.551 nan 8.240 nan 0.000 0.488 182 D N 1.479 121.914 120.400 0.058 0.000 2.386 182 D HA 0.371 5.010 4.640 -0.002 0.000 0.247 182 D C -2.408 173.905 176.300 0.022 0.000 1.336 182 D CA -2.316 51.711 54.000 0.046 0.000 0.976 182 D CB 2.128 42.956 40.800 0.047 0.000 1.257 182 D HN -0.152 nan 8.370 nan 0.000 0.570 183 P HA -0.029 nan 4.420 nan 0.000 0.220 183 P C 0.509 177.808 177.300 -0.002 0.000 1.148 183 P CA 0.765 63.868 63.100 0.005 0.000 0.803 183 P CB 0.392 32.098 31.700 0.010 0.000 0.782 184 D N -0.949 119.454 120.400 0.005 0.000 2.363 184 D HA -0.035 4.604 4.640 -0.002 0.000 0.220 184 D C 1.663 177.961 176.300 -0.002 0.000 0.994 184 D CA 0.880 54.881 54.000 0.002 0.000 0.890 184 D CB -0.009 40.796 40.800 0.009 0.000 0.906 184 D HN 0.285 nan 8.370 nan 0.000 0.530 185 K N 0.934 121.332 120.400 -0.005 0.000 2.358 185 K HA 0.415 4.734 4.320 -0.002 0.000 0.200 185 K C 1.279 177.861 176.600 -0.030 0.000 1.030 185 K CA 0.502 56.783 56.287 -0.009 0.000 1.097 185 K CB -0.104 32.397 32.500 0.001 0.000 0.862 185 K HN 0.209 nan 8.250 nan 0.000 0.534 186 G N 0.301 109.075 108.800 -0.044 0.000 2.611 186 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.301 186 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.301 186 G C 1.609 176.430 174.900 -0.131 0.000 1.233 186 G CA 1.471 46.520 45.100 -0.084 0.000 0.993 186 G HN 1.409 nan 8.290 nan 0.000 0.553 187 A N -0.566 122.133 122.820 -0.201 0.000 1.997 187 A HA -0.133 4.186 4.320 -0.002 0.000 0.221 187 A C 1.986 179.512 177.584 -0.097 0.000 1.172 187 A CA 2.478 54.334 52.037 -0.301 0.000 0.645 187 A CB -0.428 18.382 19.000 -0.317 0.000 0.813 187 A HN 0.680 nan 8.150 nan 0.000 0.454 188 N N -0.501 118.173 118.700 -0.043 0.000 2.383 188 N HA 0.052 4.791 4.740 -0.002 0.000 0.192 188 N C 1.009 176.519 175.510 0.000 0.000 1.141 188 N CA 0.884 53.935 53.050 0.002 0.000 0.851 188 N CB 0.309 38.800 38.487 0.007 0.000 0.976 188 N HN 0.475 nan 8.380 nan 0.000 0.465 189 G N -0.129 108.662 108.800 -0.015 0.000 3.774 189 G HA2 0.325 4.284 3.960 -0.002 0.000 0.287 189 G HA3 0.325 4.284 3.960 -0.002 0.000 0.287 189 G C 0.102 174.999 174.900 -0.005 0.000 1.030 189 G CA -0.178 44.919 45.100 -0.004 0.000 0.824 189 G HN 0.074 nan 8.290 nan 0.000 0.518 190 I N 1.053 121.621 120.570 -0.003 0.000 2.412 190 I HA 0.447 4.616 4.170 -0.002 0.000 0.296 190 I C -0.176 175.922 176.117 -0.032 0.000 0.987 190 I CA -0.405 60.900 61.300 0.010 0.000 1.180 190 I CB 2.153 40.194 38.000 0.069 0.000 1.340 190 I HN -0.095 nan 8.210 nan 0.000 0.455 191 S N 3.405 119.051 115.700 -0.091 0.000 2.600 191 S HA 0.833 5.302 4.470 -0.002 0.000 0.300 191 S C -0.641 173.726 174.600 -0.389 0.000 1.087 191 S CA -0.694 57.319 58.200 -0.311 0.000 0.965 191 S CB 2.068 64.960 63.200 -0.514 0.000 1.089 191 S HN 0.693 nan 8.310 nan 0.000 0.496 192 A N 1.561 124.035 122.820 -0.577 0.000 2.350 192 A HA 0.892 5.211 4.320 -0.002 0.000 0.324 192 A C -1.389 175.751 177.584 -0.739 0.000 1.118 192 A CA -0.483 51.299 52.037 -0.425 0.000 0.783 192 A CB 0.349 19.230 19.000 -0.199 0.000 1.236 192 A HN 0.606 nan 8.150 nan 0.000 0.457 193 F N 1.298 121.156 119.950 -0.153 0.000 2.576 193 F HA 0.552 5.078 4.527 -0.001 0.000 0.313 193 F C 0.061 175.841 175.800 -0.033 0.000 1.078 193 F CA -0.836 57.084 58.000 -0.133 0.000 0.921 193 F CB 2.133 41.022 39.000 -0.185 0.000 1.232 193 F HN 0.290 nan 8.300 nan 0.000 0.459 194 M N 3.227 122.951 119.600 0.208 0.000 2.113 194 M HA 0.437 4.916 4.480 -0.002 0.000 0.352 194 M C -0.860 175.657 176.300 0.362 0.000 1.170 194 M CA -0.563 54.884 55.300 0.245 0.000 1.053 194 M CB 1.102 33.763 32.600 0.101 0.000 1.601 194 M HN 0.234 nan 8.290 nan 0.000 0.459 195 V N 3.614 123.732 119.914 0.340 0.000 2.448 195 V HA 0.320 4.439 4.120 -0.002 0.000 0.295 195 V C 0.049 176.216 176.094 0.120 0.000 1.025 195 V CA -0.819 61.571 62.300 0.151 0.000 0.859 195 V CB 1.725 33.478 31.823 -0.115 0.000 0.988 195 V HN 0.717 nan 8.190 nan 0.000 0.431 196 H N 4.490 123.473 119.070 -0.146 0.000 2.481 196 H HA 0.234 4.790 4.556 -0.000 0.000 0.339 196 H C 1.061 176.229 175.328 -0.266 0.000 1.131 196 H CA -0.291 55.467 56.048 -0.483 0.000 1.301 196 H CB 1.814 31.156 29.762 -0.700 0.000 1.476 196 H HN 0.801 nan 8.280 nan 0.000 0.529 197 K N 2.380 122.597 120.400 -0.306 0.000 2.211 197 K HA -0.118 4.201 4.320 -0.002 0.000 0.204 197 K C 0.302 177.075 176.600 0.289 0.000 1.047 197 K CA 1.842 58.226 56.287 0.162 0.000 0.935 197 K CB 0.279 32.829 32.500 0.083 0.000 0.728 197 K HN 0.395 nan 8.250 nan 0.000 0.452 198 D N 1.290 121.896 120.400 0.343 0.000 2.339 198 D HA 0.022 4.661 4.640 -0.002 0.000 0.217 198 D C -0.487 175.899 176.300 0.144 0.000 1.050 198 D CA 0.197 54.322 54.000 0.209 0.000 0.856 198 D CB -0.002 40.886 40.800 0.148 0.000 0.922 198 D HN 0.214 nan 8.370 nan 0.000 0.518 199 D N 1.793 122.292 120.400 0.164 0.000 2.450 199 D HA -0.021 4.619 4.640 -0.002 0.000 0.247 199 D C 0.662 177.046 176.300 0.139 0.000 1.162 199 D CA 0.290 54.358 54.000 0.114 0.000 0.879 199 D CB 0.823 41.676 40.800 0.089 0.000 1.163 199 D HN -0.000 nan 8.370 nan 0.000 0.472 200 E N 0.581 120.835 120.200 0.090 0.000 2.465 200 E HA 0.224 4.573 4.350 -0.002 0.000 0.260 200 E C 1.157 177.817 176.600 0.099 0.000 0.980 200 E CA 0.782 57.227 56.400 0.075 0.000 0.927 200 E CB 0.168 29.896 29.700 0.047 0.000 0.934 200 E HN 0.606 nan 8.360 nan 0.000 0.459 201 G N 3.609 112.457 108.800 0.079 0.000 2.195 201 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.246 201 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.246 201 G C -0.067 174.894 174.900 0.101 0.000 0.984 201 G CA 0.074 45.224 45.100 0.084 0.000 0.633 201 G HN 0.531 nan 8.290 nan 0.000 0.525 202 F N 3.587 123.490 119.950 -0.078 0.000 2.391 202 F HA 0.649 5.173 4.527 -0.005 0.000 0.359 202 F C 0.574 176.236 175.800 -0.229 0.000 1.122 202 F CA -0.038 57.821 58.000 -0.236 0.000 1.120 202 F CB 1.283 40.168 39.000 -0.192 0.000 1.142 202 F HN 0.335 nan 8.300 nan 0.000 0.483 203 T N 3.033 117.101 114.554 -0.810 0.000 2.906 203 T HA 0.721 5.070 4.350 -0.002 0.000 0.295 203 T C -1.150 173.024 174.700 -0.876 0.000 1.061 203 T CA -0.914 60.782 62.100 -0.674 0.000 1.000 203 T CB 1.434 70.159 68.868 -0.238 0.000 1.103 203 T HN 0.332 nan 8.240 nan 0.000 0.486 204 V N 2.008 121.544 119.914 -0.630 0.000 2.394 204 V HA 0.681 4.800 4.120 -0.002 0.000 0.282 204 V C 1.227 177.158 176.094 -0.272 0.000 1.031 204 V CA -0.338 61.653 62.300 -0.514 0.000 0.881 204 V CB 1.108 32.719 31.823 -0.353 0.000 0.982 204 V HN 1.229 nan 8.190 nan 0.000 0.451 205 G N 5.446 114.050 108.800 -0.327 0.000 2.588 205 G HA2 0.535 4.494 3.960 -0.002 0.000 0.281 205 G HA3 0.535 4.494 3.960 -0.002 0.000 0.281 205 G C -2.457 172.393 174.900 -0.082 0.000 1.236 205 G CA -1.050 43.978 45.100 -0.120 0.000 0.969 205 G HN 0.593 nan 8.290 nan 0.000 0.504 206 P HA 0.218 nan 4.420 nan 0.000 0.274 206 P C -0.591 176.692 177.300 -0.028 0.000 1.237 206 P CA -0.270 62.816 63.100 -0.022 0.000 0.793 206 P CB 1.038 32.735 31.700 -0.006 0.000 0.977 207 K N 1.162 121.560 120.400 -0.004 0.000 2.185 207 K HA 0.171 4.490 4.320 -0.002 0.000 0.271 207 K C 0.621 177.238 176.600 0.027 0.000 1.013 207 K CA -0.416 55.883 56.287 0.020 0.000 0.943 207 K CB 0.496 33.019 32.500 0.039 0.000 0.998 207 K HN 0.412 nan 8.250 nan 0.000 0.468 208 E N 2.303 122.536 120.200 0.055 0.000 2.383 208 E HA 0.068 4.417 4.350 -0.002 0.000 0.264 208 E C -0.266 176.380 176.600 0.076 0.000 1.050 208 E CA 0.027 56.474 56.400 0.078 0.000 0.896 208 E CB 0.796 30.600 29.700 0.173 0.000 0.982 208 E HN 0.324 nan 8.360 nan 0.000 0.424 209 R N 1.903 122.443 120.500 0.067 0.000 2.265 209 R HA 0.331 4.670 4.340 -0.002 0.000 0.319 209 R C 0.202 176.539 176.300 0.061 0.000 1.006 209 R CA -0.216 55.916 56.100 0.053 0.000 0.880 209 R CB 1.087 31.409 30.300 0.037 0.000 1.077 209 R HN 0.252 nan 8.270 nan 0.000 0.454 210 K N 2.032 122.458 120.400 0.044 0.000 2.395 210 K HA 0.181 4.500 4.320 -0.002 0.000 0.247 210 K C 0.445 177.045 176.600 0.001 0.000 0.973 210 K CA -0.907 55.400 56.287 0.033 0.000 0.828 210 K CB 1.900 34.421 32.500 0.035 0.000 1.272 210 K HN 0.164 nan 8.250 nan 0.000 0.439 211 L N 0.835 122.046 121.223 -0.019 0.000 1.994 211 L HA -0.018 4.321 4.340 -0.002 0.000 0.208 211 L C 0.658 177.499 176.870 -0.049 0.000 1.071 211 L CA 2.233 57.050 54.840 -0.039 0.000 0.745 211 L CB -0.437 41.589 42.059 -0.054 0.000 0.892 211 L HN 0.831 nan 8.230 nan 0.000 0.431 212 G N -2.410 106.356 108.800 -0.057 0.000 3.021 212 G HA2 0.387 4.347 3.960 -0.002 0.000 0.290 212 G HA3 0.387 4.347 3.960 -0.002 0.000 0.290 212 G C -0.036 174.835 174.900 -0.048 0.000 1.291 212 G CA -0.318 44.746 45.100 -0.060 0.000 0.834 212 G HN 0.741 nan 8.290 nan 0.000 0.564 213 I N -1.876 118.666 120.570 -0.046 0.000 3.161 213 I HA -0.305 3.864 4.170 -0.002 0.000 0.126 213 I C 1.201 177.319 176.117 0.000 0.000 0.947 213 I CA 1.122 62.410 61.300 -0.020 0.000 2.770 213 I CB -1.185 36.814 38.000 -0.002 0.000 0.963 213 I HN 0.486 nan 8.210 nan 0.000 0.348 214 K N 1.902 122.298 120.400 -0.007 0.000 2.152 214 K HA -0.096 4.223 4.320 -0.002 0.000 0.206 214 K C 2.088 178.703 176.600 0.025 0.000 1.048 214 K CA 1.681 57.973 56.287 0.009 0.000 0.933 214 K CB -0.208 32.291 32.500 -0.002 0.000 0.721 214 K HN 0.808 nan 8.250 nan 0.000 0.447 215 G N 0.369 109.174 108.800 0.009 0.000 2.623 215 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.214 215 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.214 215 G C 0.407 175.328 174.900 0.035 0.000 1.138 215 G CA -0.194 44.912 45.100 0.011 0.000 0.794 215 G HN 0.157 nan 8.290 nan 0.000 0.535 216 S N 2.063 117.787 115.700 0.040 0.000 2.455 216 S HA 0.422 4.891 4.470 -0.002 0.000 0.278 216 S C -2.450 172.241 174.600 0.151 0.000 1.216 216 S CA -1.418 56.841 58.200 0.098 0.000 1.055 216 S CB 0.926 64.181 63.200 0.092 0.000 0.939 216 S HN -0.035 nan 8.310 nan 0.000 0.494 217 P HA 0.232 nan 4.420 nan 0.000 0.271 217 P C -1.054 176.343 177.300 0.163 0.000 1.216 217 P CA -0.169 63.032 63.100 0.167 0.000 0.771 217 P CB 0.756 32.556 31.700 0.168 0.000 0.864 218 T N 1.619 116.260 114.554 0.145 0.000 2.906 218 T HA 0.542 4.891 4.350 -0.002 0.000 0.302 218 T C -0.285 174.483 174.700 0.112 0.000 1.002 218 T CA -0.606 61.600 62.100 0.176 0.000 0.988 218 T CB 0.754 69.764 68.868 0.237 0.000 0.972 218 T HN 0.463 nan 8.240 nan 0.000 0.447 219 T N 0.513 115.111 114.554 0.075 0.000 2.906 219 T HA 0.662 5.011 4.350 -0.002 0.000 0.295 219 T C -0.424 174.203 174.700 -0.123 0.000 1.075 219 T CA -1.015 61.065 62.100 -0.034 0.000 1.005 219 T CB 1.817 70.654 68.868 -0.052 0.000 1.136 219 T HN 0.398 nan 8.240 nan 0.000 0.498 220 E N 0.335 120.385 120.200 -0.250 0.000 2.371 220 E HA 0.589 4.938 4.350 -0.002 0.000 0.257 220 E C -0.671 175.584 176.600 -0.575 0.000 1.134 220 E CA -0.609 55.543 56.400 -0.414 0.000 0.919 220 E CB 0.722 30.124 29.700 -0.497 0.000 1.025 220 E HN 0.458 nan 8.360 nan 0.000 0.438 221 L N 1.514 122.323 121.223 -0.689 0.000 2.409 221 L HA 0.494 4.833 4.340 -0.002 0.000 0.262 221 L C -1.352 174.939 176.870 -0.965 0.000 0.992 221 L CA -1.020 53.327 54.840 -0.822 0.000 0.817 221 L CB 1.099 42.892 42.059 -0.443 0.000 1.350 221 L HN 0.493 nan 8.230 nan 0.000 0.411 222 Y N 0.868 120.814 120.300 -0.591 0.000 2.462 222 Y HA 0.608 5.156 4.550 -0.003 0.000 0.346 222 Y C -0.847 174.687 175.900 -0.610 0.000 0.976 222 Y CA -0.881 56.975 58.100 -0.407 0.000 1.044 222 Y CB 1.723 40.032 38.460 -0.252 0.000 1.230 222 Y HN 0.211 nan 8.280 nan 0.000 0.455 223 F N 0.607 120.655 119.950 0.163 0.000 2.434 223 F HA 0.634 5.160 4.527 -0.002 0.000 0.355 223 F C 0.181 176.031 175.800 0.083 0.000 1.115 223 F CA -0.834 57.243 58.000 0.128 0.000 1.010 223 F CB 1.499 40.556 39.000 0.094 0.000 1.234 223 F HN 0.607 nan 8.300 nan 0.000 0.439 224 E N 2.363 122.669 120.200 0.177 0.000 2.102 224 E HA 0.373 4.722 4.350 -0.002 0.000 0.263 224 E C -0.132 176.525 176.600 0.095 0.000 0.894 224 E CA -1.067 55.395 56.400 0.103 0.000 0.746 224 E CB 0.419 30.140 29.700 0.036 0.000 1.129 224 E HN 0.616 nan 8.360 nan 0.000 0.416 225 N N 0.487 119.241 118.700 0.090 0.000 2.689 225 N HA -0.162 4.577 4.740 -0.002 0.000 0.263 225 N C -0.234 175.330 175.510 0.089 0.000 0.987 225 N CA 0.768 53.861 53.050 0.072 0.000 0.782 225 N CB -1.636 36.877 38.487 0.043 0.000 0.903 225 N HN 0.654 nan 8.380 nan 0.000 0.547 226 C N 1.494 120.874 119.300 0.134 0.000 2.383 226 C HA 0.234 4.693 4.460 -0.002 0.000 0.350 226 C C 1.248 176.294 174.990 0.095 0.000 1.173 226 C CA -0.806 58.306 59.018 0.158 0.000 1.645 226 C CB -0.991 26.937 27.740 0.315 0.000 2.221 226 C HN 0.346 nan 8.230 nan 0.000 0.528 227 R N 6.493 127.039 120.500 0.075 0.000 2.248 227 R HA 0.576 4.916 4.340 -0.002 0.000 0.328 227 R C -0.241 176.102 176.300 0.071 0.000 1.067 227 R CA -0.174 55.961 56.100 0.057 0.000 0.924 227 R CB 0.309 30.633 30.300 0.040 0.000 1.013 227 R HN 0.893 nan 8.270 nan 0.000 0.454 228 I N 1.552 122.174 120.570 0.087 0.000 2.785 228 I HA 0.635 4.805 4.170 -0.002 0.000 0.302 228 I C -2.687 173.527 176.117 0.162 0.000 1.069 228 I CA -3.557 57.816 61.300 0.123 0.000 1.045 228 I CB 2.456 40.535 38.000 0.130 0.000 1.236 228 I HN 0.421 nan 8.210 nan 0.000 0.429 229 P HA 0.105 nan 4.420 nan 0.000 0.268 229 P C 0.904 178.356 177.300 0.253 0.000 1.208 229 P CA 0.086 63.278 63.100 0.154 0.000 0.777 229 P CB 0.811 32.592 31.700 0.134 0.000 0.875 230 G N 2.028 110.940 108.800 0.187 0.000 2.470 230 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.220 230 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.220 230 G C 0.819 175.919 174.900 0.333 0.000 1.121 230 G CA 0.564 45.823 45.100 0.265 0.000 0.766 230 G HN 0.604 nan 8.290 nan 0.000 0.553 231 D N -0.124 120.406 120.400 0.218 0.000 2.349 231 D HA -0.005 4.634 4.640 -0.002 0.000 0.224 231 D C 1.917 178.313 176.300 0.160 0.000 1.029 231 D CA -0.040 54.058 54.000 0.162 0.000 0.879 231 D CB -0.177 40.684 40.800 0.103 0.000 0.906 231 D HN 0.142 nan 8.370 nan 0.000 0.528 232 R N 0.252 120.900 120.500 0.248 0.000 2.276 232 R HA 0.245 4.584 4.340 -0.002 0.000 0.196 232 R C 1.002 177.398 176.300 0.160 0.000 0.961 232 R CA -0.328 55.907 56.100 0.226 0.000 1.024 232 R CB 0.112 30.598 30.300 0.310 0.000 0.940 232 R HN 0.340 nan 8.270 nan 0.000 0.480 233 I N 1.884 122.523 120.570 0.114 0.000 2.588 233 I HA 0.056 4.225 4.170 -0.002 0.000 0.283 233 I C -0.287 175.683 176.117 -0.245 0.000 1.119 233 I CA -0.086 61.026 61.300 -0.312 0.000 1.419 233 I CB 0.596 38.378 38.000 -0.363 0.000 1.394 233 I HN -0.095 nan 8.210 nan 0.000 0.562 234 I N 8.069 128.426 120.570 -0.355 0.000 2.304 234 I HA 0.433 4.602 4.170 -0.002 0.000 0.291 234 I C 0.840 176.830 176.117 -0.212 0.000 1.018 234 I CA 0.035 61.201 61.300 -0.223 0.000 1.260 234 I CB 0.633 38.519 38.000 -0.191 0.000 1.390 234 I HN 0.909 nan 8.210 nan 0.000 0.475 235 G N 4.165 112.885 108.800 -0.133 0.000 2.697 235 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.240 235 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.240 235 G C -0.160 174.683 174.900 -0.095 0.000 1.346 235 G CA -0.096 44.945 45.100 -0.099 0.000 0.887 235 G HN 0.916 nan 8.290 nan 0.000 0.569 236 E N 1.009 121.171 120.200 -0.064 0.000 2.373 236 E HA 0.649 4.998 4.350 -0.002 0.000 0.263 236 E C -1.851 174.705 176.600 -0.072 0.000 1.073 236 E CA -0.735 55.643 56.400 -0.037 0.000 0.894 236 E CB -0.234 29.461 29.700 -0.008 0.000 1.008 236 E HN 0.728 nan 8.360 nan 0.000 0.420 237 P HA 0.295 nan 4.420 nan 0.000 0.269 237 P C 0.956 178.235 177.300 -0.034 0.000 1.209 237 P CA 1.590 64.654 63.100 -0.060 0.000 0.776 237 P CB 1.041 32.787 31.700 0.075 0.000 0.876 238 G N 1.626 110.395 108.800 -0.052 0.000 2.176 238 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.253 238 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.253 238 G C 0.728 175.624 174.900 -0.006 0.000 0.979 238 G CA 0.580 45.671 45.100 -0.014 0.000 0.641 238 G HN 0.696 nan 8.290 nan 0.000 0.530 239 T N -1.699 112.834 114.554 -0.035 0.000 3.105 239 T HA 0.473 4.823 4.350 -0.002 0.000 0.253 239 T C 2.150 176.838 174.700 -0.021 0.000 1.047 239 T CA 1.070 63.159 62.100 -0.019 0.000 0.944 239 T CB 0.632 69.477 68.868 -0.038 0.000 1.016 239 T HN 1.041 nan 8.240 nan 0.000 0.544 240 G N 0.853 109.633 108.800 -0.032 0.000 2.418 240 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.217 240 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.217 240 G C 1.030 175.971 174.900 0.069 0.000 1.158 240 G CA 0.313 45.395 45.100 -0.030 0.000 0.771 240 G HN 0.459 nan 8.290 nan 0.000 0.545 241 F N 2.376 122.307 119.950 -0.032 0.000 2.163 241 F HA 0.082 4.607 4.527 -0.002 0.000 0.297 241 F C 3.027 178.832 175.800 0.008 0.000 1.094 241 F CA 1.936 59.935 58.000 -0.001 0.000 1.290 241 F CB -0.368 38.633 39.000 0.002 0.000 1.017 241 F HN 0.237 nan 8.300 nan 0.000 0.483 242 K N -0.353 120.102 120.400 0.093 0.000 2.044 242 K HA -0.211 4.108 4.320 -0.002 0.000 0.210 242 K C 2.012 178.584 176.600 -0.047 0.000 1.049 242 K CA 2.356 58.653 56.287 0.017 0.000 0.927 242 K CB -1.849 30.671 32.500 0.033 0.000 0.713 242 K HN 0.374 nan 8.250 nan 0.000 0.443 243 T N 0.138 114.666 114.554 -0.044 0.000 2.746 243 T HA 0.067 4.416 4.350 -0.002 0.000 0.267 243 T C 2.361 177.023 174.700 -0.063 0.000 1.039 243 T CA 1.350 63.418 62.100 -0.053 0.000 1.142 243 T CB -0.506 68.331 68.868 -0.052 0.000 0.866 243 T HN 0.675 nan 8.240 nan 0.000 0.444 244 A N 1.498 124.262 122.820 -0.095 0.000 1.865 244 A HA -0.065 4.254 4.320 -0.002 0.000 0.217 244 A C 2.279 179.754 177.584 -0.181 0.000 1.191 244 A CA 1.434 53.410 52.037 -0.101 0.000 0.623 244 A CB -0.967 17.893 19.000 -0.233 0.000 0.826 244 A HN 0.490 nan 8.150 nan 0.000 0.444 245 L N -0.814 120.238 121.223 -0.286 0.000 2.042 245 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 245 L C 3.086 179.901 176.870 -0.091 0.000 1.076 245 L CA 1.176 55.897 54.840 -0.198 0.000 0.749 245 L CB -0.627 41.327 42.059 -0.175 0.000 0.893 245 L HN 0.448 nan 8.230 nan 0.000 0.432 246 A N -0.404 122.382 122.820 -0.057 0.000 1.902 246 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 246 A C 2.375 179.981 177.584 0.037 0.000 1.181 246 A CA 2.236 54.285 52.037 0.019 0.000 0.623 246 A CB -0.933 18.068 19.000 0.002 0.000 0.818 246 A HN 0.384 nan 8.150 nan 0.000 0.443 247 T N 0.767 115.289 114.554 -0.053 0.000 2.607 247 T HA -0.195 4.154 4.350 -0.002 0.000 0.267 247 T C 1.812 176.444 174.700 -0.114 0.000 1.049 247 T CA 1.770 63.800 62.100 -0.118 0.000 1.162 247 T CB -0.529 68.204 68.868 -0.225 0.000 0.863 247 T HN 0.373 nan 8.240 nan 0.000 0.424 248 L N 0.872 122.017 121.223 -0.131 0.000 2.079 248 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 248 L C 2.582 179.396 176.870 -0.095 0.000 1.081 248 L CA 1.194 55.957 54.840 -0.127 0.000 0.752 248 L CB -0.631 41.362 42.059 -0.111 0.000 0.896 248 L HN 0.228 nan 8.230 nan 0.000 0.433 249 D N -0.744 119.615 120.400 -0.069 0.000 2.123 249 D HA -0.190 4.449 4.640 -0.002 0.000 0.196 249 D C 1.784 177.954 176.300 -0.217 0.000 0.992 249 D CA 1.346 55.271 54.000 -0.125 0.000 0.833 249 D CB -0.183 40.545 40.800 -0.120 0.000 0.954 249 D HN 0.496 nan 8.370 nan 0.000 0.455 250 H N -0.799 118.218 119.070 -0.089 0.000 2.536 250 H HA 0.102 4.657 4.556 -0.001 0.000 0.276 250 H C 1.378 176.633 175.328 -0.122 0.000 1.019 250 H CA 0.965 56.960 56.048 -0.088 0.000 1.159 250 H CB 0.538 30.251 29.762 -0.081 0.000 1.373 250 H HN 0.254 nan 8.280 nan 0.000 0.584 251 T N -3.428 111.086 114.554 -0.066 0.000 3.048 251 T HA 0.082 4.431 4.350 -0.002 0.000 0.254 251 T C 1.868 176.493 174.700 -0.125 0.000 0.942 251 T CA -0.432 61.592 62.100 -0.126 0.000 0.931 251 T CB 0.398 69.144 68.868 -0.203 0.000 1.220 251 T HN 0.057 nan 8.240 nan 0.000 0.503 252 R N 2.010 122.441 120.500 -0.114 0.000 2.117 252 R HA -0.025 4.314 4.340 -0.002 0.000 0.243 252 R C -0.827 175.430 176.300 -0.073 0.000 1.143 252 R CA 2.033 58.075 56.100 -0.097 0.000 0.968 252 R CB -1.441 28.807 30.300 -0.087 0.000 0.863 252 R HN 0.396 nan 8.270 nan 0.000 0.444 253 P HA -0.117 nan 4.420 nan 0.000 0.222 253 P C 1.165 178.453 177.300 -0.020 0.000 1.147 253 P CA 1.539 64.620 63.100 -0.033 0.000 0.790 253 P CB -0.077 31.610 31.700 -0.020 0.000 0.780 254 T N -3.675 110.852 114.554 -0.045 0.000 2.951 254 T HA -0.058 4.291 4.350 -0.002 0.000 0.268 254 T C 1.682 176.354 174.700 -0.046 0.000 1.073 254 T CA 0.786 62.859 62.100 -0.044 0.000 1.134 254 T CB -0.798 68.021 68.868 -0.082 0.000 0.884 254 T HN -0.108 nan 8.240 nan 0.000 0.479 255 I N 2.088 122.621 120.570 -0.062 0.000 2.406 255 I HA 0.143 4.312 4.170 -0.002 0.000 0.249 255 I C 2.907 179.026 176.117 0.003 0.000 1.122 255 I CA 0.909 62.189 61.300 -0.033 0.000 1.431 255 I CB -1.827 36.141 38.000 -0.052 0.000 1.087 255 I HN 0.432 nan 8.210 nan 0.000 0.424 256 G N 1.184 109.979 108.800 -0.009 0.000 2.446 256 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.217 256 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.217 256 G C 1.866 176.764 174.900 -0.002 0.000 1.168 256 G CA 1.169 46.267 45.100 -0.005 0.000 0.771 256 G HN 0.463 nan 8.290 nan 0.000 0.551 257 A N 0.224 123.052 122.820 0.014 0.000 1.908 257 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 257 A C 2.313 179.909 177.584 0.021 0.000 1.181 257 A CA 2.178 54.238 52.037 0.038 0.000 0.627 257 A CB -0.578 18.467 19.000 0.074 0.000 0.818 257 A HN 0.506 nan 8.150 nan 0.000 0.445 258 Q N -0.561 119.247 119.800 0.014 0.000 2.084 258 Q HA -0.152 4.187 4.340 -0.002 0.000 0.202 258 Q C 2.188 178.194 176.000 0.010 0.000 0.978 258 Q CA 1.733 57.546 55.803 0.017 0.000 0.844 258 Q CB -0.344 28.413 28.738 0.033 0.000 0.898 258 Q HN 0.603 nan 8.270 nan 0.000 0.426 259 A N -0.004 122.818 122.820 0.004 0.000 1.898 259 A HA -0.111 4.208 4.320 -0.002 0.000 0.216 259 A C 2.232 179.795 177.584 -0.036 0.000 1.181 259 A CA 1.374 53.399 52.037 -0.019 0.000 0.620 259 A CB -0.755 18.226 19.000 -0.031 0.000 0.819 259 A HN 0.304 nan 8.150 nan 0.000 0.442 260 V N 0.068 119.961 119.914 -0.035 0.000 2.282 260 V HA -0.250 3.869 4.120 -0.002 0.000 0.249 260 V C 2.802 178.881 176.094 -0.025 0.000 1.057 260 V CA 2.143 64.417 62.300 -0.043 0.000 1.032 260 V CB -1.442 30.347 31.823 -0.057 0.000 0.645 260 V HN 0.624 nan 8.190 nan 0.000 0.447 261 G N -0.314 108.480 108.800 -0.009 0.000 2.421 261 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.216 261 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.216 261 G C 1.563 176.456 174.900 -0.012 0.000 1.171 261 G CA 1.105 46.202 45.100 -0.004 0.000 0.775 261 G HN 0.488 nan 8.290 nan 0.000 0.543 262 I N 1.575 122.135 120.570 -0.017 0.000 2.118 262 I HA -0.246 3.923 4.170 -0.002 0.000 0.241 262 I C 3.346 179.447 176.117 -0.026 0.000 1.070 262 I CA 1.189 62.475 61.300 -0.023 0.000 1.327 262 I CB -0.355 37.628 38.000 -0.030 0.000 1.034 262 I HN 0.247 nan 8.210 nan 0.000 0.405 263 A N 0.128 122.928 122.820 -0.033 0.000 1.892 263 A HA -0.342 3.977 4.320 -0.002 0.000 0.218 263 A C 2.249 179.823 177.584 -0.017 0.000 1.188 263 A CA 2.367 54.383 52.037 -0.035 0.000 0.631 263 A CB -0.796 18.171 19.000 -0.055 0.000 0.822 263 A HN 0.464 nan 8.150 nan 0.000 0.447 264 Q N -0.326 119.466 119.800 -0.013 0.000 2.084 264 Q HA -0.049 4.290 4.340 -0.002 0.000 0.202 264 Q C 1.977 177.983 176.000 0.010 0.000 0.978 264 Q CA 2.251 58.054 55.803 -0.000 0.000 0.844 264 Q CB -1.004 27.735 28.738 0.002 0.000 0.898 264 Q HN 0.519 nan 8.270 nan 0.000 0.426 265 G N -0.368 108.435 108.800 0.004 0.000 2.422 265 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.218 265 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.218 265 G C 1.420 176.334 174.900 0.023 0.000 1.146 265 G CA 0.898 46.005 45.100 0.011 0.000 0.769 265 G HN 0.517 nan 8.290 nan 0.000 0.547 266 A N 0.232 123.060 122.820 0.012 0.000 1.929 266 A HA 0.211 4.530 4.320 -0.002 0.000 0.216 266 A C 2.301 179.923 177.584 0.064 0.000 1.176 266 A CA 1.448 53.497 52.037 0.021 0.000 0.628 266 A CB -0.320 18.677 19.000 -0.006 0.000 0.816 266 A HN 0.440 nan 8.150 nan 0.000 0.444 267 L N 0.073 121.324 121.223 0.046 0.000 2.027 267 L HA -0.135 4.205 4.340 -0.002 0.000 0.206 267 L C 1.634 178.545 176.870 0.069 0.000 1.074 267 L CA 2.478 57.351 54.840 0.054 0.000 0.745 267 L CB -0.609 41.468 42.059 0.030 0.000 0.898 267 L HN 0.298 nan 8.230 nan 0.000 0.433 268 D N 0.291 120.727 120.400 0.060 0.000 2.116 268 D HA -0.223 4.416 4.640 -0.002 0.000 0.193 268 D C 2.193 178.554 176.300 0.102 0.000 0.998 268 D CA 1.733 55.772 54.000 0.064 0.000 0.836 268 D CB -0.313 40.517 40.800 0.051 0.000 0.951 268 D HN 0.539 nan 8.370 nan 0.000 0.449 269 A N 0.969 123.877 122.820 0.146 0.000 1.902 269 A HA -0.040 4.279 4.320 -0.002 0.000 0.217 269 A C 2.322 180.097 177.584 0.318 0.000 1.181 269 A CA 2.311 54.508 52.037 0.266 0.000 0.623 269 A CB -0.679 18.491 19.000 0.283 0.000 0.818 269 A HN 0.250 nan 8.150 nan 0.000 0.443 270 A N -0.259 122.731 122.820 0.282 0.000 1.930 270 A HA -0.009 4.310 4.320 -0.002 0.000 0.217 270 A C 2.112 179.716 177.584 0.034 0.000 1.175 270 A CA 1.362 53.504 52.037 0.174 0.000 0.627 270 A CB -0.539 18.566 19.000 0.175 0.000 0.815 270 A HN 0.490 nan 8.150 nan 0.000 0.443 271 I N -0.272 120.329 120.570 0.052 0.000 2.179 271 I HA -0.281 3.888 4.170 -0.002 0.000 0.242 271 I C 3.005 179.118 176.117 -0.006 0.000 1.088 271 I CA 1.110 62.422 61.300 0.019 0.000 1.357 271 I CB -0.356 37.660 38.000 0.028 0.000 1.051 271 I HN 0.358 nan 8.210 nan 0.000 0.409 272 A N 0.002 122.833 122.820 0.019 0.000 1.902 272 A HA -0.291 4.028 4.320 -0.002 0.000 0.217 272 A C 2.294 179.842 177.584 -0.060 0.000 1.181 272 A CA 1.701 53.739 52.037 0.003 0.000 0.623 272 A CB -1.042 17.991 19.000 0.056 0.000 0.818 272 A HN 0.526 nan 8.150 nan 0.000 0.443 273 Y N 1.561 121.697 120.300 -0.273 0.000 2.184 273 Y HA -0.189 4.360 4.550 -0.001 0.000 0.290 273 Y C 2.947 178.610 175.900 -0.395 0.000 1.129 273 Y CA 2.524 60.322 58.100 -0.502 0.000 1.144 273 Y CB -0.548 37.134 38.460 -1.297 0.000 0.995 273 Y HN 0.446 nan 8.280 nan 0.000 0.513 274 T N -2.073 112.344 114.554 -0.228 0.000 2.867 274 T HA -0.158 4.191 4.350 -0.002 0.000 0.268 274 T C 1.737 176.324 174.700 -0.188 0.000 1.057 274 T CA 1.562 63.548 62.100 -0.190 0.000 1.136 274 T CB -0.350 68.476 68.868 -0.071 0.000 0.874 274 T HN 0.287 nan 8.240 nan 0.000 0.466 275 K N 0.599 120.907 120.400 -0.153 0.000 2.147 275 K HA -0.028 4.291 4.320 -0.002 0.000 0.205 275 K C 2.442 178.944 176.600 -0.164 0.000 1.049 275 K CA 1.249 57.463 56.287 -0.122 0.000 0.936 275 K CB 0.031 32.484 32.500 -0.078 0.000 0.722 275 K HN 0.327 nan 8.250 nan 0.000 0.446 276 E N 0.375 120.426 120.200 -0.250 0.000 2.276 276 E HA -0.033 4.316 4.350 -0.002 0.000 0.193 276 E C 0.393 176.795 176.600 -0.329 0.000 0.983 276 E CA 0.314 56.561 56.400 -0.254 0.000 0.861 276 E CB 0.133 29.690 29.700 -0.238 0.000 0.817 276 E HN -0.005 nan 8.360 nan 0.000 0.485 277 R N 2.348 122.544 120.500 -0.507 0.000 2.248 277 R HA 0.116 4.455 4.340 -0.002 0.000 0.328 277 R C -0.548 175.605 176.300 -0.245 0.000 1.067 277 R CA 0.120 55.925 56.100 -0.491 0.000 0.924 277 R CB 0.064 29.861 30.300 -0.838 0.000 1.013 277 R HN -0.275 nan 8.270 nan 0.000 0.454 278 K N 3.859 124.160 120.400 -0.165 0.000 2.185 278 K HA 0.335 4.654 4.320 -0.002 0.000 0.269 278 K C -0.564 175.976 176.600 -0.099 0.000 0.987 278 K CA -0.851 55.375 56.287 -0.101 0.000 0.865 278 K CB 1.628 34.080 32.500 -0.081 0.000 1.090 278 K HN 0.510 nan 8.250 nan 0.000 0.450 279 Q N 1.651 121.406 119.800 -0.075 0.000 2.421 279 Q HA 0.312 4.651 4.340 -0.002 0.000 0.280 279 Q C -0.459 175.500 176.000 -0.070 0.000 1.085 279 Q CA -0.756 54.927 55.803 -0.201 0.000 0.807 279 Q CB 1.552 30.132 28.738 -0.265 0.000 1.405 279 Q HN 0.608 nan 8.270 nan 0.000 0.419 280 F N 0.389 120.325 119.950 -0.022 0.000 3.084 280 F HA -0.252 4.274 4.527 -0.002 0.000 0.286 280 F C 1.110 176.896 175.800 -0.025 0.000 0.855 280 F CA 1.249 59.236 58.000 -0.022 0.000 1.091 280 F CB -2.066 36.919 39.000 -0.024 0.000 1.177 280 F HN 0.916 nan 8.300 nan 0.000 0.542 281 G N 0.120 108.953 108.800 0.055 0.000 2.143 281 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.248 281 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.248 281 G C 0.182 175.098 174.900 0.027 0.000 0.991 281 G CA 0.347 45.465 45.100 0.030 0.000 0.689 281 G HN 1.049 nan 8.290 nan 0.000 0.522 282 R N -1.696 118.826 120.500 0.037 0.000 2.710 282 R HA 0.640 4.979 4.340 -0.002 0.000 0.270 282 R C -3.428 172.874 176.300 0.002 0.000 1.021 282 R CA -2.081 54.030 56.100 0.018 0.000 0.889 282 R CB 0.871 31.188 30.300 0.029 0.000 1.243 282 R HN 0.001 nan 8.270 nan 0.000 0.464 283 P HA -0.088 nan 4.420 nan 0.000 0.266 283 P C 1.106 178.390 177.300 -0.027 0.000 1.195 283 P CA -0.229 62.839 63.100 -0.053 0.000 0.768 283 P CB 0.725 32.389 31.700 -0.061 0.000 0.838 284 V N 0.932 120.821 119.914 -0.041 0.000 2.759 284 V HA -0.190 3.929 4.120 -0.002 0.000 0.256 284 V C 1.657 177.746 176.094 -0.008 0.000 1.080 284 V CA 2.036 64.337 62.300 0.001 0.000 1.101 284 V CB -1.752 30.078 31.823 0.013 0.000 0.698 284 V HN 0.568 nan 8.190 nan 0.000 0.477 285 S N -0.031 115.650 115.700 -0.031 0.000 2.515 285 S HA -0.158 4.311 4.470 -0.002 0.000 0.231 285 S C 1.325 175.917 174.600 -0.013 0.000 0.987 285 S CA 1.221 59.410 58.200 -0.019 0.000 0.936 285 S CB -0.624 62.559 63.200 -0.029 0.000 0.766 285 S HN 0.584 nan 8.310 nan 0.000 0.528 286 D N 2.188 122.578 120.400 -0.016 0.000 2.350 286 D HA 0.069 4.708 4.640 -0.002 0.000 0.216 286 D C 0.058 176.339 176.300 -0.032 0.000 0.968 286 D CA 0.500 54.490 54.000 -0.017 0.000 0.894 286 D CB -0.253 40.539 40.800 -0.013 0.000 0.909 286 D HN 0.425 nan 8.370 nan 0.000 0.520 287 N N 1.037 119.716 118.700 -0.035 0.000 2.444 287 N HA -0.005 4.734 4.740 -0.002 0.000 0.271 287 N C 0.866 176.315 175.510 -0.101 0.000 1.069 287 N CA -0.020 52.990 53.050 -0.067 0.000 0.965 287 N CB 1.565 40.022 38.487 -0.051 0.000 1.092 287 N HN 0.169 nan 8.380 nan 0.000 0.476 288 Q N 2.319 122.013 119.800 -0.176 0.000 2.226 288 Q HA -0.094 4.246 4.340 -0.002 0.000 0.204 288 Q C 1.641 177.400 176.000 -0.402 0.000 0.975 288 Q CA 1.515 57.123 55.803 -0.325 0.000 0.866 288 Q CB -0.088 28.365 28.738 -0.475 0.000 0.915 288 Q HN 0.840 nan 8.270 nan 0.000 0.440 289 G N -0.007 108.638 108.800 -0.259 0.000 2.440 289 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.218 289 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.218 289 G C 1.373 176.255 174.900 -0.030 0.000 1.154 289 G CA 1.066 46.077 45.100 -0.149 0.000 0.767 289 G HN 0.296 nan 8.290 nan 0.000 0.552 290 V N 0.426 120.327 119.914 -0.021 0.000 2.307 290 V HA -0.221 3.898 4.120 -0.002 0.000 0.245 290 V C 2.866 179.001 176.094 0.067 0.000 1.045 290 V CA 2.193 64.510 62.300 0.027 0.000 1.024 290 V CB -0.734 31.099 31.823 0.016 0.000 0.651 290 V HN 0.407 nan 8.190 nan 0.000 0.449 291 Q N -0.762 119.077 119.800 0.065 0.000 2.112 291 Q HA -0.222 4.117 4.340 -0.002 0.000 0.206 291 Q C 2.192 178.371 176.000 0.299 0.000 0.987 291 Q CA 2.007 57.899 55.803 0.148 0.000 0.858 291 Q CB -0.268 28.558 28.738 0.146 0.000 0.905 291 Q HN 0.547 nan 8.270 nan 0.000 0.420 292 F N 0.070 120.022 119.950 0.002 0.000 2.186 292 F HA -0.096 4.430 4.527 -0.002 0.000 0.299 292 F C 2.193 177.997 175.800 0.006 0.000 1.090 292 F CA 0.798 58.800 58.000 0.004 0.000 1.307 292 F CB -0.653 38.348 39.000 0.002 0.000 1.019 292 F HN 0.133 nan 8.300 nan 0.000 0.489 293 M N -0.450 119.272 119.600 0.202 0.000 2.086 293 M HA -0.207 4.272 4.480 -0.002 0.000 0.261 293 M C 2.093 178.441 176.300 0.080 0.000 1.067 293 M CA 1.716 57.083 55.300 0.112 0.000 1.116 293 M CB -0.357 32.294 32.600 0.084 0.000 1.348 293 M HN 0.136 nan 8.290 nan 0.000 0.407 294 L N 0.154 121.426 121.223 0.083 0.000 2.012 294 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 294 L C 2.783 179.680 176.870 0.044 0.000 1.073 294 L CA 1.414 56.290 54.840 0.060 0.000 0.748 294 L CB -1.103 40.992 42.059 0.060 0.000 0.891 294 L HN 0.434 nan 8.230 nan 0.000 0.431 295 A N -0.094 122.754 122.820 0.048 0.000 1.883 295 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 295 A C 1.957 179.535 177.584 -0.009 0.000 1.186 295 A CA 2.131 54.170 52.037 0.004 0.000 0.624 295 A CB -0.613 18.362 19.000 -0.043 0.000 0.822 295 A HN 0.379 nan 8.150 nan 0.000 0.444 296 D N -0.387 120.012 120.400 -0.001 0.000 2.117 296 D HA -0.154 4.485 4.640 -0.002 0.000 0.197 296 D C 2.039 178.339 176.300 0.001 0.000 0.987 296 D CA 1.631 55.629 54.000 -0.003 0.000 0.829 296 D CB -0.383 40.424 40.800 0.012 0.000 0.961 296 D HN 0.532 nan 8.370 nan 0.000 0.460 297 M N 0.628 120.233 119.600 0.008 0.000 2.086 297 M HA -0.131 4.348 4.480 -0.002 0.000 0.261 297 M C 2.372 178.670 176.300 -0.004 0.000 1.067 297 M CA 1.683 56.982 55.300 -0.001 0.000 1.116 297 M CB -0.239 32.368 32.600 0.012 0.000 1.348 297 M HN -0.031 nan 8.290 nan 0.000 0.407 298 A N 0.136 122.959 122.820 0.004 0.000 1.902 298 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 298 A C 2.236 179.822 177.584 0.003 0.000 1.181 298 A CA 1.865 53.904 52.037 0.004 0.000 0.623 298 A CB -0.773 18.232 19.000 0.008 0.000 0.818 298 A HN 0.581 nan 8.150 nan 0.000 0.443 299 M N -0.297 119.305 119.600 0.003 0.000 2.073 299 M HA -0.241 4.238 4.480 -0.002 0.000 0.258 299 M C 1.944 178.267 176.300 0.038 0.000 1.070 299 M CA 2.318 57.625 55.300 0.011 0.000 1.103 299 M CB -0.240 32.360 32.600 0.000 0.000 1.321 299 M HN 0.344 nan 8.290 nan 0.000 0.405 300 K N 0.112 120.534 120.400 0.036 0.000 2.097 300 K HA -0.057 4.262 4.320 -0.002 0.000 0.205 300 K C 1.866 178.483 176.600 0.028 0.000 1.050 300 K CA 1.476 57.799 56.287 0.061 0.000 0.938 300 K CB -0.258 32.227 32.500 -0.024 0.000 0.718 300 K HN 0.442 nan 8.250 nan 0.000 0.442 301 I N 1.070 121.631 120.570 -0.014 0.000 2.179 301 I HA -0.269 3.900 4.170 -0.002 0.000 0.242 301 I C 2.532 178.642 176.117 -0.011 0.000 1.088 301 I CA 1.202 62.484 61.300 -0.029 0.000 1.357 301 I CB -0.139 37.843 38.000 -0.030 0.000 1.051 301 I HN 0.149 nan 8.210 nan 0.000 0.409 302 E N 1.359 121.559 120.200 0.001 0.000 2.077 302 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 302 E C 2.098 178.699 176.600 0.003 0.000 0.989 302 E CA 1.770 58.164 56.400 -0.009 0.000 0.800 302 E CB -0.241 29.459 29.700 0.000 0.000 0.746 302 E HN 0.417 nan 8.360 nan 0.000 0.452 303 A N 0.797 123.656 122.820 0.065 0.000 1.883 303 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 303 A C 2.463 180.137 177.584 0.149 0.000 1.186 303 A CA 2.417 54.511 52.037 0.096 0.000 0.624 303 A CB -1.120 17.980 19.000 0.166 0.000 0.822 303 A HN 0.390 nan 8.150 nan 0.000 0.444 304 A N -0.320 122.675 122.820 0.291 0.000 1.902 304 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 304 A C 2.252 179.837 177.584 0.003 0.000 1.181 304 A CA 1.807 54.010 52.037 0.276 0.000 0.623 304 A CB -0.526 18.531 19.000 0.096 0.000 0.818 304 A HN 0.596 nan 8.150 nan 0.000 0.443 305 R N -0.216 120.210 120.500 -0.124 0.000 2.083 305 R HA -0.103 4.237 4.340 -0.002 0.000 0.237 305 R C 1.941 177.897 176.300 -0.574 0.000 1.137 305 R CA 1.785 57.648 56.100 -0.394 0.000 0.951 305 R CB -0.456 29.618 30.300 -0.377 0.000 0.851 305 R HN 0.503 nan 8.270 nan 0.000 0.434 306 L N 0.165 121.210 121.223 -0.297 0.000 2.083 306 L HA -0.160 4.179 4.340 -0.002 0.000 0.209 306 L C 2.794 179.611 176.870 -0.088 0.000 1.083 306 L CA 1.345 56.082 54.840 -0.171 0.000 0.752 306 L CB -0.307 41.714 42.059 -0.063 0.000 0.899 306 L HN 0.355 nan 8.230 nan 0.000 0.433 307 M N -0.619 118.936 119.600 -0.076 0.000 2.132 307 M HA -0.165 4.314 4.480 -0.002 0.000 0.263 307 M C 2.192 178.479 176.300 -0.021 0.000 1.065 307 M CA 1.418 56.693 55.300 -0.042 0.000 1.122 307 M CB 0.026 32.589 32.600 -0.062 0.000 1.365 307 M HN -0.023 nan 8.290 nan 0.000 0.411 308 V N 0.248 120.131 119.914 -0.052 0.000 2.252 308 V HA -0.335 3.784 4.120 -0.002 0.000 0.249 308 V C 2.273 178.445 176.094 0.130 0.000 1.056 308 V CA 2.019 64.317 62.300 -0.003 0.000 1.022 308 V CB -1.158 30.638 31.823 -0.045 0.000 0.641 308 V HN 0.468 nan 8.190 nan 0.000 0.445 309 Y N 0.148 120.450 120.300 0.003 0.000 2.181 309 Y HA -0.169 4.380 4.550 -0.002 0.000 0.288 309 Y C 2.948 178.852 175.900 0.007 0.000 1.146 309 Y CA 1.209 59.311 58.100 0.003 0.000 1.164 309 Y CB -1.424 37.045 38.460 0.014 0.000 0.982 309 Y HN 0.286 nan 8.280 nan 0.000 0.515 310 S N -0.052 115.743 115.700 0.159 0.000 2.356 310 S HA -0.189 4.280 4.470 -0.002 0.000 0.223 310 S C 2.389 177.024 174.600 0.058 0.000 1.032 310 S CA 1.271 59.525 58.200 0.090 0.000 1.005 310 S CB -0.591 62.644 63.200 0.057 0.000 0.867 310 S HN 0.428 nan 8.310 nan 0.000 0.449 311 A N 1.588 124.432 122.820 0.040 0.000 1.892 311 A HA 0.030 4.349 4.320 -0.002 0.000 0.218 311 A C 2.500 180.084 177.584 0.000 0.000 1.188 311 A CA 2.249 54.291 52.037 0.008 0.000 0.631 311 A CB -1.531 17.461 19.000 -0.013 0.000 0.822 311 A HN 0.829 nan 8.150 nan 0.000 0.447 312 A N -0.423 122.416 122.820 0.032 0.000 1.902 312 A HA 0.174 4.493 4.320 -0.002 0.000 0.217 312 A C 2.513 180.111 177.584 0.024 0.000 1.181 312 A CA 2.166 54.217 52.037 0.024 0.000 0.623 312 A CB -1.021 18.009 19.000 0.050 0.000 0.818 312 A HN 1.138 nan 8.150 nan 0.000 0.443 313 A N -0.487 122.359 122.820 0.044 0.000 1.969 313 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 313 A C 2.243 179.844 177.584 0.028 0.000 1.169 313 A CA 1.372 53.435 52.037 0.043 0.000 0.635 313 A CB -0.399 18.635 19.000 0.057 0.000 0.810 313 A HN 0.541 nan 8.150 nan 0.000 0.445 314 R N -0.599 119.911 120.500 0.016 0.000 2.073 314 R HA -0.012 4.327 4.340 -0.002 0.000 0.229 314 R C 2.527 178.810 176.300 -0.027 0.000 1.120 314 R CA 1.052 57.152 56.100 0.001 0.000 0.967 314 R CB -0.431 29.870 30.300 0.002 0.000 0.862 314 R HN 0.499 nan 8.270 nan 0.000 0.436 315 A N 1.322 124.098 122.820 -0.073 0.000 1.883 315 A HA -0.268 4.052 4.320 -0.002 0.000 0.217 315 A C 2.035 179.596 177.584 -0.038 0.000 1.186 315 A CA 1.792 53.712 52.037 -0.195 0.000 0.624 315 A CB -0.524 18.291 19.000 -0.309 0.000 0.822 315 A HN 0.390 nan 8.150 nan 0.000 0.444 316 E N -0.590 119.639 120.200 0.048 0.000 2.070 316 E HA -0.244 4.105 4.350 -0.002 0.000 0.197 316 E C 2.333 178.986 176.600 0.088 0.000 1.004 316 E CA 2.221 58.685 56.400 0.107 0.000 0.805 316 E CB -0.222 29.522 29.700 0.074 0.000 0.744 316 E HN 0.538 nan 8.360 nan 0.000 0.451 317 R N 0.623 121.155 120.500 0.052 0.000 2.240 317 R HA 0.239 4.578 4.340 -0.002 0.000 0.203 317 R C 1.149 177.474 176.300 0.042 0.000 1.011 317 R CA 1.423 57.548 56.100 0.041 0.000 1.007 317 R CB -0.764 29.553 30.300 0.029 0.000 0.911 317 R HN 0.472 nan 8.270 nan 0.000 0.468 324 F N 1.694 121.629 119.950 -0.026 0.000 2.046 324 F HA 0.076 4.602 4.527 -0.001 0.000 0.297 324 F C 2.242 178.025 175.800 -0.027 0.000 1.123 324 F CA 2.214 60.201 58.000 -0.023 0.000 1.199 324 F CB -0.067 38.920 39.000 -0.022 0.000 0.972 324 F HN 0.105 nan 8.300 nan 0.000 0.474 325 I N -0.524 120.084 120.570 0.063 0.000 2.315 325 I HA -0.197 3.972 4.170 -0.002 0.000 0.248 325 I C 2.528 178.558 176.117 -0.144 0.000 1.117 325 I CA 1.527 62.807 61.300 -0.033 0.000 1.404 325 I CB -0.876 37.179 38.000 0.093 0.000 1.071 325 I HN 0.248 nan 8.210 nan 0.000 0.419 326 S N 0.185 115.817 115.700 -0.112 0.000 2.348 326 S HA -0.173 4.296 4.470 -0.002 0.000 0.221 326 S C 2.274 176.790 174.600 -0.139 0.000 1.033 326 S CA 1.464 59.597 58.200 -0.113 0.000 1.010 326 S CB -0.627 62.510 63.200 -0.105 0.000 0.891 326 S HN 0.643 nan 8.310 nan 0.000 0.442 327 A N 1.343 124.058 122.820 -0.176 0.000 1.877 327 A HA 0.108 4.427 4.320 -0.002 0.000 0.216 327 A C 2.411 179.861 177.584 -0.224 0.000 1.186 327 A CA 1.987 53.918 52.037 -0.178 0.000 0.620 327 A CB -1.369 17.526 19.000 -0.174 0.000 0.822 327 A HN 0.678 nan 8.150 nan 0.000 0.443 328 A N 0.425 123.001 122.820 -0.407 0.000 1.883 328 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 328 A C 2.558 180.059 177.584 -0.139 0.000 1.186 328 A CA 2.745 54.553 52.037 -0.382 0.000 0.624 328 A CB -1.123 17.459 19.000 -0.696 0.000 0.822 328 A HN 1.086 nan 8.150 nan 0.000 0.444 329 S N -0.563 115.068 115.700 -0.116 0.000 2.382 329 S HA -0.170 4.299 4.470 -0.002 0.000 0.228 329 S C 2.005 176.612 174.600 0.012 0.000 1.027 329 S CA 1.514 59.700 58.200 -0.023 0.000 0.991 329 S CB -0.247 62.933 63.200 -0.033 0.000 0.823 329 S HN 0.489 nan 8.310 nan 0.000 0.469 330 K N 0.948 121.332 120.400 -0.028 0.000 2.044 330 K HA 0.002 4.321 4.320 -0.002 0.000 0.204 330 K C 2.473 179.070 176.600 -0.006 0.000 1.049 330 K CA 1.259 57.535 56.287 -0.019 0.000 0.945 330 K CB -1.125 31.352 32.500 -0.038 0.000 0.724 330 K HN 0.491 nan 8.250 nan 0.000 0.440 331 C N 0.902 120.196 119.300 -0.011 0.000 2.413 331 C HA -0.145 4.314 4.460 -0.002 0.000 0.277 331 C C 2.666 177.680 174.990 0.038 0.000 1.228 331 C CA 1.027 60.047 59.018 0.003 0.000 1.731 331 C CB -1.374 26.360 27.740 -0.010 0.000 2.042 331 C HN 0.569 nan 8.230 nan 0.000 0.468 332 F N 1.945 121.849 119.950 -0.077 0.000 2.084 332 F HA 0.050 4.576 4.527 -0.002 0.000 0.296 332 F C 2.335 178.103 175.800 -0.053 0.000 1.111 332 F CA 1.943 59.906 58.000 -0.062 0.000 1.224 332 F CB -0.835 38.124 39.000 -0.067 0.000 0.991 332 F HN 0.242 nan 8.300 nan 0.000 0.471 333 A N -0.144 122.653 122.820 -0.038 0.000 1.940 333 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 333 A C 2.345 179.828 177.584 -0.168 0.000 1.176 333 A CA 2.346 54.300 52.037 -0.139 0.000 0.631 333 A CB -1.389 17.592 19.000 -0.030 0.000 0.814 333 A HN 0.541 nan 8.150 nan 0.000 0.446 334 S N 0.171 115.806 115.700 -0.108 0.000 2.371 334 S HA -0.160 4.309 4.470 -0.002 0.000 0.224 334 S C 1.452 175.975 174.600 -0.128 0.000 1.029 334 S CA 1.268 59.413 58.200 -0.092 0.000 0.978 334 S CB -0.562 62.611 63.200 -0.046 0.000 0.833 334 S HN 0.481 nan 8.310 nan 0.000 0.466 335 D N 1.729 122.036 120.400 -0.155 0.000 2.123 335 D HA -0.058 4.581 4.640 -0.002 0.000 0.196 335 D C 2.104 178.264 176.300 -0.234 0.000 0.992 335 D CA 1.036 54.934 54.000 -0.171 0.000 0.833 335 D CB -0.665 40.043 40.800 -0.153 0.000 0.954 335 D HN 0.316 nan 8.370 nan 0.000 0.455 336 V N 1.214 120.901 119.914 -0.379 0.000 2.295 336 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 336 V C 2.508 178.479 176.094 -0.204 0.000 1.049 336 V CA 1.836 63.915 62.300 -0.369 0.000 1.024 336 V CB -0.830 30.665 31.823 -0.547 0.000 0.648 336 V HN 0.206 nan 8.190 nan 0.000 0.447 337 A N -0.721 121.997 122.820 -0.170 0.000 1.940 337 A HA -0.301 4.019 4.320 -0.002 0.000 0.219 337 A C 2.157 179.687 177.584 -0.091 0.000 1.176 337 A CA 2.515 54.487 52.037 -0.109 0.000 0.631 337 A CB -0.565 18.383 19.000 -0.087 0.000 0.814 337 A HN 0.477 nan 8.150 nan 0.000 0.446 338 M N -0.065 119.477 119.600 -0.097 0.000 2.086 338 M HA -0.139 4.340 4.480 -0.002 0.000 0.261 338 M C 1.957 178.218 176.300 -0.064 0.000 1.067 338 M CA 2.338 57.592 55.300 -0.077 0.000 1.116 338 M CB -0.490 32.064 32.600 -0.076 0.000 1.348 338 M HN 0.609 nan 8.290 nan 0.000 0.407 339 E N -0.975 119.180 120.200 -0.075 0.000 2.051 339 E HA -0.170 4.179 4.350 -0.002 0.000 0.192 339 E C 1.785 178.360 176.600 -0.042 0.000 0.991 339 E CA 1.748 58.115 56.400 -0.056 0.000 0.799 339 E CB -0.104 29.555 29.700 -0.068 0.000 0.748 339 E HN 0.374 nan 8.360 nan 0.000 0.449 340 V N 1.227 121.109 119.914 -0.054 0.000 2.343 340 V HA -0.264 3.855 4.120 -0.002 0.000 0.247 340 V C 2.735 178.818 176.094 -0.018 0.000 1.051 340 V CA 2.258 64.538 62.300 -0.033 0.000 1.036 340 V CB -0.858 30.938 31.823 -0.044 0.000 0.654 340 V HN 0.601 nan 8.190 nan 0.000 0.451 341 T N -3.164 111.371 114.554 -0.031 0.000 2.857 341 T HA -0.179 4.170 4.350 -0.002 0.000 0.266 341 T C 1.812 176.500 174.700 -0.020 0.000 1.048 341 T CA 1.807 63.889 62.100 -0.030 0.000 1.139 341 T CB -0.702 68.138 68.868 -0.047 0.000 0.874 341 T HN 0.435 nan 8.240 nan 0.000 0.455 342 T N 2.143 116.687 114.554 -0.017 0.000 2.720 342 T HA -0.113 4.236 4.350 -0.002 0.000 0.268 342 T C 1.662 176.373 174.700 0.018 0.000 1.037 342 T CA 1.635 63.735 62.100 -0.001 0.000 1.144 342 T CB -0.605 68.261 68.868 -0.004 0.000 0.864 342 T HN 0.410 nan 8.240 nan 0.000 0.444 343 D N 1.141 121.551 120.400 0.018 0.000 2.144 343 D HA 0.044 4.683 4.640 -0.002 0.000 0.200 343 D C 2.337 178.674 176.300 0.062 0.000 0.978 343 D CA 1.111 55.133 54.000 0.037 0.000 0.833 343 D CB -0.458 40.361 40.800 0.031 0.000 0.961 343 D HN 0.407 nan 8.370 nan 0.000 0.470 344 A N 0.499 123.353 122.820 0.057 0.000 1.898 344 A HA -0.113 4.206 4.320 -0.002 0.000 0.216 344 A C 2.497 180.153 177.584 0.120 0.000 1.181 344 A CA 1.026 53.126 52.037 0.105 0.000 0.620 344 A CB -0.696 18.346 19.000 0.069 0.000 0.819 344 A HN 0.130 nan 8.150 nan 0.000 0.442 345 V N -0.108 119.823 119.914 0.028 0.000 2.287 345 V HA -0.323 3.796 4.120 -0.002 0.000 0.248 345 V C 2.756 178.909 176.094 0.099 0.000 1.053 345 V CA 2.454 64.761 62.300 0.012 0.000 1.027 345 V CB -0.817 31.016 31.823 0.016 0.000 0.646 345 V HN 0.697 nan 8.190 nan 0.000 0.447 346 Q N 0.034 119.889 119.800 0.092 0.000 2.112 346 Q HA -0.191 4.148 4.340 -0.002 0.000 0.206 346 Q C 1.972 178.041 176.000 0.115 0.000 0.987 346 Q CA 1.971 57.829 55.803 0.091 0.000 0.858 346 Q CB -0.509 28.267 28.738 0.065 0.000 0.905 346 Q HN 0.647 nan 8.270 nan 0.000 0.420 347 L N -0.995 120.312 121.223 0.140 0.000 2.275 347 L HA -0.069 4.270 4.340 -0.002 0.000 0.215 347 L C 1.418 178.356 176.870 0.114 0.000 1.119 347 L CA 0.362 55.276 54.840 0.123 0.000 0.790 347 L CB -0.250 41.873 42.059 0.106 0.000 0.919 347 L HN 0.208 nan 8.230 nan 0.000 0.443 348 F N 0.111 119.998 119.950 -0.104 0.000 2.780 348 F HA 0.166 4.692 4.527 -0.001 0.000 0.299 348 F C 1.897 177.641 175.800 -0.093 0.000 1.146 348 F CA 0.552 58.353 58.000 -0.333 0.000 1.428 348 F CB -0.553 38.103 39.000 -0.573 0.000 1.115 348 F HN 0.156 nan 8.300 nan 0.000 0.583 349 G N 0.540 109.433 108.800 0.155 0.000 2.566 349 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.280 349 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.280 349 G C 1.387 176.357 174.900 0.117 0.000 1.225 349 G CA -0.050 45.122 45.100 0.120 0.000 0.966 349 G HN 0.532 nan 8.290 nan 0.000 0.560 350 G N -1.474 107.371 108.800 0.075 0.000 2.505 350 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.220 350 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.220 350 G C 1.600 176.569 174.900 0.116 0.000 1.145 350 G CA 2.122 47.246 45.100 0.040 0.000 0.761 350 G HN 0.658 nan 8.290 nan 0.000 0.571 351 Y N 1.514 121.893 120.300 0.132 0.000 2.333 351 Y HA -0.020 4.529 4.550 -0.002 0.000 0.290 351 Y C 2.957 178.925 175.900 0.114 0.000 1.144 351 Y CA 0.555 58.762 58.100 0.178 0.000 1.228 351 Y CB -0.647 37.917 38.460 0.173 0.000 0.985 351 Y HN 0.196 nan 8.280 nan 0.000 0.542 352 G N -1.967 106.943 108.800 0.183 0.000 2.448 352 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.219 352 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.219 352 G C 1.361 176.300 174.900 0.064 0.000 1.127 352 G CA 0.599 45.690 45.100 -0.016 0.000 0.766 352 G HN 0.473 nan 8.290 nan 0.000 0.552 353 Y N 2.154 122.467 120.300 0.021 0.000 2.529 353 Y HA 0.197 4.746 4.550 -0.001 0.000 0.290 353 Y C 1.576 177.492 175.900 0.027 0.000 1.177 353 Y CA 0.457 58.562 58.100 0.009 0.000 1.305 353 Y CB -0.039 38.425 38.460 0.006 0.000 1.047 353 Y HN 0.180 nan 8.280 nan 0.000 0.522 354 T N -3.405 111.218 114.554 0.115 0.000 2.945 354 T HA 0.202 4.551 4.350 -0.002 0.000 0.286 354 T C 0.656 175.368 174.700 0.021 0.000 1.025 354 T CA -0.760 61.390 62.100 0.084 0.000 1.039 354 T CB 1.721 70.719 68.868 0.218 0.000 1.068 354 T HN 0.225 nan 8.240 nan 0.000 0.497 355 Q N -0.087 119.701 119.800 -0.021 0.000 2.515 355 Q HA -0.041 4.298 4.340 -0.002 0.000 0.212 355 Q C 0.756 176.710 176.000 -0.078 0.000 0.970 355 Q CA 0.557 56.327 55.803 -0.055 0.000 0.941 355 Q CB 0.002 28.705 28.738 -0.058 0.000 0.998 355 Q HN 0.653 nan 8.270 nan 0.000 0.518 356 D N -0.648 119.714 120.400 -0.063 0.000 2.269 356 D HA -0.045 4.594 4.640 -0.002 0.000 0.208 356 D C -0.231 175.721 176.300 -0.580 0.000 0.963 356 D CA 0.961 54.799 54.000 -0.271 0.000 0.864 356 D CB 0.216 40.874 40.800 -0.237 0.000 0.936 356 D HN 0.057 nan 8.370 nan 0.000 0.505 357 F N -0.709 119.176 119.950 -0.109 0.000 2.598 357 F HA 0.328 4.854 4.527 -0.001 0.000 0.327 357 F C -1.480 174.174 175.800 -0.244 0.000 1.057 357 F CA -2.160 55.716 58.000 -0.205 0.000 0.957 357 F CB 1.601 40.388 39.000 -0.356 0.000 1.278 357 F HN -0.318 nan 8.300 nan 0.000 0.484 358 P HA 0.009 nan 4.420 nan 0.000 0.251 358 P C 1.099 178.303 177.300 -0.161 0.000 1.223 358 P CA 0.616 63.655 63.100 -0.102 0.000 0.796 358 P CB 0.136 31.801 31.700 -0.058 0.000 1.068 359 V N -1.895 117.843 119.914 -0.294 0.000 2.667 359 V HA -0.118 4.001 4.120 -0.002 0.000 0.252 359 V C 2.425 178.405 176.094 -0.190 0.000 1.065 359 V CA 1.497 63.629 62.300 -0.280 0.000 1.083 359 V CB -1.264 30.293 31.823 -0.444 0.000 0.692 359 V HN 0.006 nan 8.190 nan 0.000 0.468 360 E N 1.776 121.863 120.200 -0.188 0.000 2.038 360 E HA -0.316 4.033 4.350 -0.002 0.000 0.195 360 E C 2.449 178.972 176.600 -0.127 0.000 1.000 360 E CA 2.257 58.565 56.400 -0.153 0.000 0.803 360 E CB -0.303 29.298 29.700 -0.165 0.000 0.750 360 E HN 0.694 nan 8.360 nan 0.000 0.448 361 R N -0.176 120.254 120.500 -0.116 0.000 2.073 361 R HA -0.121 4.218 4.340 -0.002 0.000 0.234 361 R C 2.665 178.914 176.300 -0.084 0.000 1.134 361 R CA 1.784 57.828 56.100 -0.093 0.000 0.952 361 R CB -0.259 29.993 30.300 -0.080 0.000 0.850 361 R HN 0.208 nan 8.270 nan 0.000 0.433 362 M N 0.150 119.698 119.600 -0.086 0.000 2.149 362 M HA -0.228 4.251 4.480 -0.002 0.000 0.261 362 M C 2.492 178.749 176.300 -0.072 0.000 1.064 362 M CA 1.842 57.098 55.300 -0.073 0.000 1.102 362 M CB -0.186 32.372 32.600 -0.071 0.000 1.369 362 M HN 0.311 nan 8.290 nan 0.000 0.408 363 M N -0.154 119.400 119.600 -0.078 0.000 2.132 363 M HA -0.199 4.280 4.480 -0.002 0.000 0.263 363 M C 2.125 178.382 176.300 -0.073 0.000 1.065 363 M CA 1.779 57.037 55.300 -0.069 0.000 1.122 363 M CB -0.080 32.482 32.600 -0.063 0.000 1.365 363 M HN 0.113 nan 8.290 nan 0.000 0.411 364 R N 0.178 120.630 120.500 -0.079 0.000 2.096 364 R HA -0.140 4.199 4.340 -0.002 0.000 0.235 364 R C 1.635 177.883 176.300 -0.087 0.000 1.127 364 R CA 1.645 57.697 56.100 -0.080 0.000 0.968 364 R CB -0.470 29.782 30.300 -0.080 0.000 0.861 364 R HN 0.446 nan 8.270 nan 0.000 0.440 365 D N 0.735 121.086 120.400 -0.081 0.000 2.117 365 D HA -0.098 4.542 4.640 -0.002 0.000 0.198 365 D C 1.856 178.099 176.300 -0.093 0.000 0.982 365 D CA 1.426 55.377 54.000 -0.083 0.000 0.828 365 D CB -0.344 40.420 40.800 -0.060 0.000 0.967 365 D HN 0.206 nan 8.370 nan 0.000 0.464 366 A N 1.009 123.781 122.820 -0.080 0.000 1.917 366 A HA -0.272 4.047 4.320 -0.002 0.000 0.219 366 A C 2.071 179.594 177.584 -0.102 0.000 1.182 366 A CA 2.229 54.218 52.037 -0.079 0.000 0.633 366 A CB -0.547 18.411 19.000 -0.071 0.000 0.819 366 A HN 0.139 nan 8.150 nan 0.000 0.448 367 K N -0.320 120.015 120.400 -0.110 0.000 2.113 367 K HA -0.155 4.164 4.320 -0.002 0.000 0.208 367 K C 1.533 178.024 176.600 -0.182 0.000 1.047 367 K CA 1.616 57.829 56.287 -0.124 0.000 0.928 367 K CB -0.546 31.890 32.500 -0.108 0.000 0.716 367 K HN 0.356 nan 8.250 nan 0.000 0.446 368 I N 1.138 121.556 120.570 -0.255 0.000 2.361 368 I HA -0.233 3.936 4.170 -0.002 0.000 0.251 368 I C 1.763 177.590 176.117 -0.483 0.000 1.133 368 I CA 2.044 63.061 61.300 -0.471 0.000 1.413 368 I CB -0.829 36.760 38.000 -0.685 0.000 1.073 368 I HN 0.512 nan 8.210 nan 0.000 0.424 369 T N -2.299 112.121 114.554 -0.224 0.000 2.929 369 T HA -0.197 4.152 4.350 -0.002 0.000 0.271 369 T C 1.639 176.339 174.700 0.000 0.000 1.085 369 T CA 1.232 63.328 62.100 -0.008 0.000 1.125 369 T CB -0.499 68.387 68.868 0.031 0.000 0.874 369 T HN 0.531 nan 8.240 nan 0.000 0.494 370 Q N -0.209 119.549 119.800 -0.071 0.000 2.451 370 Q HA 0.325 4.664 4.340 -0.002 0.000 0.206 370 Q C 1.667 177.636 176.000 -0.052 0.000 0.947 370 Q CA 0.504 56.274 55.803 -0.055 0.000 0.937 370 Q CB 0.021 28.717 28.738 -0.071 0.000 1.025 370 Q HN 0.620 nan 8.270 nan 0.000 0.511 371 I N -1.117 119.403 120.570 -0.083 0.000 3.345 371 I HA 0.027 4.196 4.170 -0.002 0.000 0.258 371 I C 0.982 177.098 176.117 -0.001 0.000 1.134 371 I CA -0.210 61.031 61.300 -0.098 0.000 1.457 371 I CB 0.230 38.105 38.000 -0.208 0.000 1.425 371 I HN 0.075 nan 8.210 nan 0.000 0.461 372 Y N 1.279 121.517 120.300 -0.105 0.000 2.295 372 Y HA 0.312 4.861 4.550 -0.002 0.000 0.331 372 Y C 0.211 176.081 175.900 -0.050 0.000 1.311 372 Y CA -1.121 56.929 58.100 -0.083 0.000 1.430 372 Y CB 0.248 38.666 38.460 -0.071 0.000 1.339 372 Y HN 0.132 nan 8.280 nan 0.000 0.552 373 E N 0.448 120.699 120.200 0.085 0.000 2.360 373 E HA -0.182 4.167 4.350 -0.002 0.000 0.238 373 E C 0.215 176.819 176.600 0.007 0.000 1.186 373 E CA 0.973 57.355 56.400 -0.029 0.000 0.719 373 E CB -1.816 27.789 29.700 -0.159 0.000 1.236 373 E HN 1.224 nan 8.360 nan 0.000 0.386 374 G N 0.215 109.039 108.800 0.040 0.000 3.322 374 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.686 374 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.686 374 G C 0.188 175.101 174.900 0.023 0.000 1.015 374 G CA -0.199 44.917 45.100 0.027 0.000 0.826 374 G HN 0.589 nan 8.290 nan 0.000 0.538 375 T N 0.596 115.158 114.554 0.012 0.000 2.903 375 T HA 0.250 4.599 4.350 -0.002 0.000 0.314 375 T C 1.541 176.239 174.700 -0.004 0.000 1.078 375 T CA 0.435 62.532 62.100 -0.004 0.000 1.114 375 T CB 0.885 69.745 68.868 -0.015 0.000 0.987 375 T HN 0.484 nan 8.240 nan 0.000 0.548 376 N N 1.213 119.907 118.700 -0.011 0.000 2.364 376 N HA -0.094 4.645 4.740 -0.002 0.000 0.183 376 N C 1.854 177.361 175.510 -0.006 0.000 1.022 376 N CA 0.957 54.000 53.050 -0.011 0.000 0.883 376 N CB -0.462 38.015 38.487 -0.016 0.000 0.965 376 N HN 0.619 nan 8.380 nan 0.000 0.438 377 Q N 0.250 120.049 119.800 -0.003 0.000 2.079 377 Q HA 0.073 4.412 4.340 -0.002 0.000 0.200 377 Q C 1.858 177.865 176.000 0.010 0.000 0.974 377 Q CA 0.677 56.483 55.803 0.005 0.000 0.840 377 Q CB -0.174 28.568 28.738 0.007 0.000 0.898 377 Q HN 0.308 nan 8.270 nan 0.000 0.430 378 I N 0.750 121.327 120.570 0.011 0.000 2.361 378 I HA -0.220 3.949 4.170 -0.002 0.000 0.251 378 I C 1.876 177.997 176.117 0.007 0.000 1.133 378 I CA 1.266 62.576 61.300 0.017 0.000 1.413 378 I CB -1.043 36.971 38.000 0.024 0.000 1.073 378 I HN 0.311 nan 8.210 nan 0.000 0.424 379 Q N 0.541 120.336 119.800 -0.007 0.000 2.124 379 Q HA -0.143 4.196 4.340 -0.002 0.000 0.202 379 Q C 2.313 178.296 176.000 -0.028 0.000 0.977 379 Q CA 1.190 56.976 55.803 -0.029 0.000 0.850 379 Q CB -0.411 28.299 28.738 -0.045 0.000 0.901 379 Q HN 0.531 nan 8.270 nan 0.000 0.429 380 R N -0.045 120.451 120.500 -0.007 0.000 2.092 380 R HA -0.040 4.299 4.340 -0.002 0.000 0.231 380 R C 2.439 178.757 176.300 0.029 0.000 1.119 380 R CA 0.889 56.995 56.100 0.011 0.000 0.970 380 R CB -0.262 30.049 30.300 0.019 0.000 0.864 380 R HN 0.040 nan 8.270 nan 0.000 0.440 381 V N 0.552 120.482 119.914 0.026 0.000 2.255 381 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 381 V C 2.343 178.463 176.094 0.043 0.000 1.051 381 V CA 1.786 64.107 62.300 0.036 0.000 1.018 381 V CB -0.409 31.435 31.823 0.035 0.000 0.641 381 V HN 0.117 nan 8.190 nan 0.000 0.445 382 V N -0.634 119.299 119.914 0.031 0.000 2.287 382 V HA -0.363 3.756 4.120 -0.002 0.000 0.248 382 V C 2.371 178.507 176.094 0.070 0.000 1.053 382 V CA 2.535 64.857 62.300 0.036 0.000 1.027 382 V CB -0.617 31.210 31.823 0.006 0.000 0.646 382 V HN 0.451 nan 8.190 nan 0.000 0.447 383 M N 0.670 120.306 119.600 0.059 0.000 2.067 383 M HA -0.167 4.312 4.480 -0.002 0.000 0.260 383 M C 2.528 178.972 176.300 0.241 0.000 1.069 383 M CA 2.346 57.752 55.300 0.177 0.000 1.117 383 M CB -0.590 32.040 32.600 0.050 0.000 1.334 383 M HN 0.594 nan 8.290 nan 0.000 0.407 384 S N 0.148 115.930 115.700 0.137 0.000 2.382 384 S HA -0.122 4.347 4.470 -0.002 0.000 0.228 384 S C 1.877 176.525 174.600 0.080 0.000 1.027 384 S CA 0.951 59.213 58.200 0.103 0.000 0.991 384 S CB -0.574 62.668 63.200 0.069 0.000 0.823 384 S HN 0.425 nan 8.310 nan 0.000 0.469 385 R N 1.382 121.928 120.500 0.076 0.000 2.096 385 R HA 0.059 4.399 4.340 -0.002 0.000 0.235 385 R C 2.740 179.076 176.300 0.059 0.000 1.127 385 R CA 1.304 57.439 56.100 0.059 0.000 0.968 385 R CB -0.744 29.589 30.300 0.055 0.000 0.861 385 R HN 0.582 nan 8.270 nan 0.000 0.440 386 A N 1.008 123.882 122.820 0.089 0.000 1.902 386 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 386 A C 2.130 179.724 177.584 0.016 0.000 1.181 386 A CA 1.117 53.201 52.037 0.077 0.000 0.623 386 A CB -0.497 18.602 19.000 0.165 0.000 0.818 386 A HN 0.184 nan 8.150 nan 0.000 0.443 387 L N -1.053 120.179 121.223 0.015 0.000 2.093 387 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 387 L C 2.184 179.038 176.870 -0.027 0.000 1.085 387 L CA 0.939 55.749 54.840 -0.050 0.000 0.755 387 L CB -0.355 41.687 42.059 -0.028 0.000 0.904 387 L HN 0.342 nan 8.230 nan 0.000 0.435 388 L N -0.933 120.291 121.223 0.002 0.000 2.554 388 L HA 0.078 4.417 4.340 -0.002 0.000 0.225 388 L C 1.914 178.786 176.870 0.003 0.000 1.104 388 L CA -0.445 54.396 54.840 0.003 0.000 0.866 388 L CB -0.501 41.566 42.059 0.014 0.000 1.047 388 L HN 0.153 nan 8.230 nan 0.000 0.468 389 R N 0.000 120.503 120.500 0.006 0.000 2.786 389 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 389 R CA 0.000 56.104 56.100 0.007 0.000 0.921 389 R CB 0.000 30.306 30.300 0.010 0.000 0.687 389 R HN 0.000 nan 8.270 nan 0.000 0.535