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 3imn_1_A DATA FIRST_RESID 7 DATA SEQUENCE KNTQTLMPLT ERVNVQADSA RINQIIDGCW VAVGTNKPHA IQRDFTNLFD DATA SEQUENCE GKPSYRFELK TEDNTLEGYA KGETKGRAEF SYCYATSDDF KGLPADVYQK DATA SEQUENCE AQITKTVYHH GKGACPQGSS RDYEFSVYIP SSLDSNVSTI FAQWHGMPDR DATA SEQUENCE TLVQTPQGEV KKLTVDEFVE LEKTTFFKKN AGHEKVVRLD KQGNPMKDKN DATA SEQUENCE GKPVYKAGKL NGWLVEQGGY PPLAFGFSGG LFYIKANSDR KWLTDKDDRC DATA SEQUENCE NANPGKTPVM KPLTSEYKAS TIAYKLPFAD FPKDCWITFR VHIDWTVYGK DATA SEQUENCE EAETIVKPGM LDVRMDYQEQ GKKVSKHIVN NEKILIGRND EDGYYFKFGI DATA SEQUENCE YRVGDSTVPV CYNLAGYSER LE 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.602 176.600 0.003 0.000 0.988 7 K CA 0.000 56.294 56.287 0.011 0.000 0.838 7 K CB 0.000 32.506 32.500 0.010 0.000 1.064 8 N N -0.051 118.649 118.700 0.001 0.000 3.193 8 N HA 0.074 4.808 4.740 -0.009 0.000 0.234 8 N C -1.549 173.948 175.510 -0.021 0.000 1.267 8 N CA -0.031 53.013 53.050 -0.010 0.000 0.875 8 N CB 0.909 39.394 38.487 -0.003 0.000 1.592 8 N HN -0.137 nan 8.380 nan 0.000 0.648 9 T N 2.513 117.034 114.554 -0.055 0.000 2.853 9 T HA 0.149 4.493 4.350 -0.009 0.000 0.298 9 T C -0.043 174.597 174.700 -0.101 0.000 0.978 9 T CA 0.006 62.038 62.100 -0.112 0.000 1.152 9 T CB 0.621 69.375 68.868 -0.191 0.000 0.914 9 T HN 0.282 nan 8.240 nan 0.000 0.539 10 Q N 1.366 121.122 119.800 -0.074 0.000 2.572 10 Q HA 0.386 4.721 4.340 -0.009 0.000 0.284 10 Q C 1.609 177.610 176.000 0.001 0.000 1.091 10 Q CA -0.618 55.172 55.803 -0.021 0.000 0.840 10 Q CB 0.985 29.741 28.738 0.030 0.000 1.433 10 Q HN 0.770 nan 8.270 nan 0.000 0.471 11 T N -2.589 111.997 114.554 0.054 0.000 2.951 11 T HA 0.166 4.510 4.350 -0.009 0.000 0.268 11 T C 0.849 175.694 174.700 0.241 0.000 1.073 11 T CA 0.727 62.901 62.100 0.124 0.000 1.134 11 T CB 0.088 69.008 68.868 0.088 0.000 0.884 11 T HN 0.301 nan 8.240 nan 0.000 0.479 12 L N 1.267 122.598 121.223 0.180 0.000 2.381 12 L HA 0.584 4.919 4.340 -0.009 0.000 0.274 12 L C -0.668 176.302 176.870 0.166 0.000 0.988 12 L CA -0.764 54.178 54.840 0.170 0.000 0.824 12 L CB 2.214 44.331 42.059 0.096 0.000 1.263 12 L HN 0.128 nan 8.230 nan 0.000 0.410 13 M N 4.496 124.214 119.600 0.197 0.000 2.085 13 M HA 0.393 4.868 4.480 -0.009 0.000 0.309 13 M C -2.566 173.801 176.300 0.113 0.000 0.947 13 M CA -1.754 53.648 55.300 0.169 0.000 0.918 13 M CB 1.944 34.698 32.600 0.256 0.000 1.504 13 M HN 0.125 nan 8.290 nan 0.000 0.420 14 P HA 0.098 nan 4.420 nan 0.000 0.265 14 P C -0.998 176.333 177.300 0.052 0.000 1.193 14 P CA 0.202 63.328 63.100 0.043 0.000 0.765 14 P CB 0.425 32.143 31.700 0.031 0.000 0.823 15 L N 3.105 124.351 121.223 0.039 0.000 2.356 15 L HA 0.267 4.602 4.340 -0.009 0.000 0.264 15 L C 1.142 178.031 176.870 0.030 0.000 1.029 15 L CA -0.145 54.730 54.840 0.058 0.000 0.897 15 L CB 0.709 42.836 42.059 0.113 0.000 1.256 15 L HN 0.396 nan 8.230 nan 0.000 0.444 16 T N -3.460 111.103 114.554 0.016 0.000 3.069 16 T HA 0.190 4.534 4.350 -0.009 0.000 0.252 16 T C 0.637 175.336 174.700 -0.002 0.000 1.053 16 T CA -0.377 61.722 62.100 -0.001 0.000 0.964 16 T CB 0.172 69.036 68.868 -0.007 0.000 1.005 16 T HN 0.221 nan 8.240 nan 0.000 0.532 17 E N 2.281 122.479 120.200 -0.003 0.000 2.373 17 E HA 0.347 4.692 4.350 -0.009 0.000 0.267 17 E C -0.027 176.561 176.600 -0.019 0.000 1.032 17 E CA -0.034 56.356 56.400 -0.018 0.000 0.889 17 E CB 0.716 30.396 29.700 -0.033 0.000 0.984 17 E HN 0.273 nan 8.360 nan 0.000 0.425 18 R N 0.873 121.360 120.500 -0.023 0.000 2.686 18 R HA 0.553 4.887 4.340 -0.009 0.000 0.283 18 R C -0.870 175.408 176.300 -0.037 0.000 0.978 18 R CA -0.977 55.111 56.100 -0.020 0.000 0.897 18 R CB 1.793 32.088 30.300 -0.008 0.000 1.192 18 R HN 0.204 nan 8.270 nan 0.000 0.457 19 V N 1.705 121.592 119.914 -0.045 0.000 2.656 19 V HA 0.322 4.437 4.120 -0.009 0.000 0.307 19 V C 0.130 176.195 176.094 -0.049 0.000 1.051 19 V CA -1.031 61.239 62.300 -0.050 0.000 0.893 19 V CB 2.104 33.879 31.823 -0.080 0.000 0.999 19 V HN 0.713 nan 8.190 nan 0.000 0.426 20 N N 2.643 121.311 118.700 -0.053 0.000 2.448 20 N HA 0.170 4.904 4.740 -0.009 0.000 0.250 20 N C 1.079 176.522 175.510 -0.111 0.000 1.136 20 N CA -0.288 52.712 53.050 -0.083 0.000 0.953 20 N CB 1.210 39.651 38.487 -0.076 0.000 1.251 20 N HN 0.662 nan 8.380 nan 0.000 0.502 21 V N 1.456 121.278 119.914 -0.153 0.000 2.667 21 V HA -0.157 3.958 4.120 -0.009 0.000 0.252 21 V C 1.704 177.603 176.094 -0.325 0.000 1.065 21 V CA 1.150 63.358 62.300 -0.152 0.000 1.083 21 V CB -0.536 31.217 31.823 -0.117 0.000 0.692 21 V HN 0.567 nan 8.190 nan 0.000 0.468 22 Q N 1.672 121.146 119.800 -0.543 0.000 2.167 22 Q HA 0.189 4.523 4.340 -0.009 0.000 0.202 22 Q C 2.109 177.958 176.000 -0.252 0.000 0.970 22 Q CA 2.165 57.611 55.803 -0.596 0.000 0.855 22 Q CB -0.440 27.971 28.738 -0.545 0.000 0.911 22 Q HN 0.778 nan 8.270 nan 0.000 0.438 23 A N -0.832 121.876 122.820 -0.187 0.000 2.469 23 A HA 0.174 4.488 4.320 -0.009 0.000 0.245 23 A C -0.347 177.156 177.584 -0.135 0.000 1.221 23 A CA -0.192 51.747 52.037 -0.163 0.000 0.946 23 A CB 0.740 19.654 19.000 -0.143 0.000 1.049 23 A HN 0.056 nan 8.150 nan 0.000 0.529 24 D N 0.156 120.529 120.400 -0.044 0.000 2.859 24 D HA 0.322 4.956 4.640 -0.009 0.000 0.223 24 D C -0.685 175.714 176.300 0.165 0.000 1.218 24 D CA -0.067 53.975 54.000 0.070 0.000 0.850 24 D CB 2.083 42.902 40.800 0.033 0.000 1.656 24 D HN 0.203 nan 8.370 nan 0.000 0.484 25 S N -0.142 115.718 115.700 0.266 0.000 2.592 25 S HA 0.591 5.055 4.470 -0.009 0.000 0.271 25 S C 0.259 174.916 174.600 0.095 0.000 1.326 25 S CA -0.838 57.482 58.200 0.199 0.000 1.024 25 S CB 1.435 64.687 63.200 0.086 0.000 0.921 25 S HN 0.520 nan 8.310 nan 0.000 0.527 26 A N 2.721 125.597 122.820 0.093 0.000 2.366 26 A HA 0.412 4.726 4.320 -0.009 0.000 0.272 26 A C 0.623 178.199 177.584 -0.014 0.000 1.135 26 A CA -0.748 51.281 52.037 -0.013 0.000 0.804 26 A CB 0.019 18.934 19.000 -0.142 0.000 1.064 26 A HN 0.850 nan 8.150 nan 0.000 0.499 27 R N 1.972 122.450 120.500 -0.037 0.000 2.694 27 R HA 0.104 4.438 4.340 -0.009 0.000 0.268 27 R C 0.772 177.048 176.300 -0.039 0.000 1.061 27 R CA -0.782 55.298 56.100 -0.034 0.000 1.133 27 R CB 0.303 30.583 30.300 -0.034 0.000 1.020 27 R HN 0.679 nan 8.270 nan 0.000 0.475 28 I N 2.207 122.764 120.570 -0.022 0.000 2.248 28 I HA -0.313 3.852 4.170 -0.009 0.000 0.248 28 I C 1.600 177.701 176.117 -0.027 0.000 1.107 28 I CA 1.670 62.959 61.300 -0.018 0.000 1.373 28 I CB -1.237 36.760 38.000 -0.006 0.000 1.055 28 I HN 0.660 nan 8.210 nan 0.000 0.418 29 N N 0.808 119.492 118.700 -0.026 0.000 2.449 29 N HA -0.125 4.610 4.740 -0.009 0.000 0.191 29 N C 1.205 176.692 175.510 -0.038 0.000 1.161 29 N CA 0.388 53.424 53.050 -0.022 0.000 0.863 29 N CB -0.517 37.963 38.487 -0.012 0.000 0.980 29 N HN 0.508 nan 8.380 nan 0.000 0.458 30 Q N -0.245 119.514 119.800 -0.067 0.000 2.319 30 Q HA 0.324 4.658 4.340 -0.009 0.000 0.209 30 Q C -0.012 175.891 176.000 -0.162 0.000 0.884 30 Q CA -0.098 55.645 55.803 -0.100 0.000 0.938 30 Q CB 0.936 29.610 28.738 -0.108 0.000 1.098 30 Q HN 0.414 nan 8.270 nan 0.000 0.517 31 I N 1.643 122.117 120.570 -0.159 0.000 2.474 31 I HA 0.141 4.305 4.170 -0.009 0.000 0.287 31 I C -0.124 175.920 176.117 -0.122 0.000 1.048 31 I CA -0.251 60.919 61.300 -0.216 0.000 1.383 31 I CB 0.833 38.738 38.000 -0.158 0.000 1.412 31 I HN 0.001 nan 8.210 nan 0.000 0.531 32 I N 5.493 125.981 120.570 -0.136 0.000 2.378 32 I HA 0.206 4.370 4.170 -0.009 0.000 0.291 32 I C -0.155 176.038 176.117 0.127 0.000 0.992 32 I CA -0.295 60.983 61.300 -0.036 0.000 1.154 32 I CB 1.192 39.040 38.000 -0.253 0.000 1.315 32 I HN 0.615 nan 8.210 nan 0.000 0.448 33 D N 5.037 125.547 120.400 0.182 0.000 2.911 33 D HA -0.204 4.431 4.640 -0.009 0.000 0.227 33 D C 1.180 177.562 176.300 0.137 0.000 1.164 33 D CA 1.660 55.799 54.000 0.233 0.000 0.782 33 D CB -1.032 40.030 40.800 0.437 0.000 1.094 33 D HN 1.142 nan 8.370 nan 0.000 0.425 34 G N -0.964 107.881 108.800 0.076 0.000 2.184 34 G HA2 -0.416 3.539 3.960 -0.009 0.000 0.264 34 G HA3 -0.416 3.539 3.960 -0.009 0.000 0.264 34 G C 1.084 175.989 174.900 0.007 0.000 0.975 34 G CA 0.943 46.067 45.100 0.041 0.000 0.642 34 G HN 1.254 nan 8.290 nan 0.000 0.536 35 C N -4.131 115.144 119.300 -0.042 0.000 4.095 35 C HA 0.683 5.137 4.460 -0.009 0.000 0.327 35 C C 0.380 175.224 174.990 -0.243 0.000 1.811 35 C CA -0.909 57.982 59.018 -0.213 0.000 1.785 35 C CB -0.965 26.551 27.740 -0.374 0.000 3.120 35 C HN 0.522 nan 8.230 nan 0.000 0.621 36 W N 0.853 122.119 121.300 -0.057 0.000 2.962 36 W HA 0.709 5.363 4.660 -0.010 0.000 0.341 36 W C -0.391 175.795 176.519 -0.555 0.000 1.155 36 W CA -0.823 56.380 57.345 -0.236 0.000 1.165 36 W CB 1.851 30.895 29.460 -0.694 0.000 1.435 36 W HN 0.156 nan 8.180 nan 0.000 0.546 37 V N -0.495 119.285 119.914 -0.223 0.000 3.001 37 V HA 0.964 5.078 4.120 -0.009 0.000 0.314 37 V C -0.570 175.438 176.094 -0.142 0.000 1.099 37 V CA -1.371 60.718 62.300 -0.353 0.000 0.989 37 V CB 1.051 32.595 31.823 -0.465 0.000 1.040 37 V HN 0.742 nan 8.190 nan 0.000 0.434 38 A N 1.967 124.741 122.820 -0.077 0.000 2.325 38 A HA 0.968 5.282 4.320 -0.009 0.000 0.333 38 A C -0.244 177.392 177.584 0.087 0.000 1.155 38 A CA -0.163 51.965 52.037 0.151 0.000 0.814 38 A CB 1.506 20.632 19.000 0.210 0.000 1.206 38 A HN 2.315 nan 8.150 nan 0.000 0.482 39 V N -0.707 119.280 119.914 0.122 0.000 2.925 39 V HA 1.000 5.114 4.120 -0.009 0.000 0.311 39 V C 0.232 176.356 176.094 0.049 0.000 1.104 39 V CA 0.205 62.534 62.300 0.048 0.000 0.954 39 V CB 0.847 32.678 31.823 0.014 0.000 1.022 39 V HN 2.756 nan 8.190 nan 0.000 0.427 40 G N 1.568 110.383 108.800 0.025 0.000 2.396 40 G HA2 0.146 4.100 3.960 -0.009 0.000 0.254 40 G HA3 0.146 4.100 3.960 -0.009 0.000 0.254 40 G C -0.091 174.823 174.900 0.024 0.000 1.248 40 G CA -0.040 45.079 45.100 0.032 0.000 1.033 40 G HN 1.832 nan 8.290 nan 0.000 0.502 41 T N 0.555 115.123 114.554 0.023 0.000 2.940 41 T HA 0.340 4.684 4.350 -0.009 0.000 0.309 41 T C 1.627 176.310 174.700 -0.029 0.000 1.056 41 T CA 1.003 63.101 62.100 -0.003 0.000 1.137 41 T CB 0.157 69.021 68.868 -0.006 0.000 0.976 41 T HN 1.311 nan 8.240 nan 0.000 0.547 42 N N 2.555 121.232 118.700 -0.038 0.000 2.268 42 N HA 0.034 4.768 4.740 -0.009 0.000 0.204 42 N C -0.328 175.131 175.510 -0.085 0.000 1.124 42 N CA -0.345 52.676 53.050 -0.047 0.000 0.838 42 N CB 0.018 38.490 38.487 -0.025 0.000 0.994 42 N HN 0.304 nan 8.380 nan 0.000 0.489 43 K N 1.896 122.210 120.400 -0.143 0.000 2.550 43 K HA 0.020 4.334 4.320 -0.009 0.000 0.280 43 K C -1.398 175.053 176.600 -0.248 0.000 0.987 43 K CA -1.412 54.738 56.287 -0.229 0.000 1.048 43 K CB 0.022 32.254 32.500 -0.446 0.000 0.879 43 K HN 0.048 nan 8.250 nan 0.000 0.491 44 P HA -0.184 nan 4.420 nan 0.000 0.217 44 P C 0.762 178.029 177.300 -0.056 0.000 1.151 44 P CA 1.601 64.668 63.100 -0.056 0.000 0.849 44 P CB -0.054 31.655 31.700 0.014 0.000 0.787 45 H N -2.175 116.892 119.070 -0.004 0.000 2.559 45 H HA 0.304 4.854 4.556 -0.009 0.000 0.273 45 H C 1.639 176.948 175.328 -0.032 0.000 1.000 45 H CA 0.761 56.800 56.048 -0.015 0.000 1.195 45 H CB -0.910 28.846 29.762 -0.009 0.000 1.368 45 H HN 0.018 nan 8.280 nan 0.000 0.592 46 A N 1.228 123.858 122.820 -0.316 0.000 1.930 46 A HA 0.177 4.491 4.320 -0.009 0.000 0.217 46 A C 0.838 178.347 177.584 -0.125 0.000 1.175 46 A CA 0.914 52.851 52.037 -0.166 0.000 0.627 46 A CB 0.022 18.913 19.000 -0.181 0.000 0.815 46 A HN 0.425 nan 8.150 nan 0.000 0.443 47 I N -0.676 119.780 120.570 -0.189 0.000 2.586 47 I HA 0.288 4.452 4.170 -0.009 0.000 0.288 47 I C -1.413 174.572 176.117 -0.221 0.000 1.147 47 I CA -0.389 60.677 61.300 -0.390 0.000 1.047 47 I CB 2.084 39.839 38.000 -0.410 0.000 1.244 47 I HN 0.226 nan 8.210 nan 0.000 0.429 48 Q N 4.431 124.098 119.800 -0.221 0.000 2.389 48 Q HA 0.513 4.847 4.340 -0.009 0.000 0.277 48 Q C -0.857 175.138 176.000 -0.007 0.000 1.082 48 Q CA -1.032 54.739 55.803 -0.053 0.000 0.810 48 Q CB 3.476 32.210 28.738 -0.007 0.000 1.374 48 Q HN 0.476 nan 8.270 nan 0.000 0.422 49 R N 1.458 121.996 120.500 0.064 0.000 2.389 49 R HA 0.089 4.423 4.340 -0.009 0.000 0.295 49 R C -0.970 175.261 176.300 -0.115 0.000 1.075 49 R CA 0.007 56.101 56.100 -0.010 0.000 1.005 49 R CB 0.567 30.853 30.300 -0.025 0.000 0.987 49 R HN 0.508 nan 8.270 nan 0.000 0.452 50 D N 5.010 125.284 120.400 -0.209 0.000 2.472 50 D HA 0.092 4.727 4.640 -0.009 0.000 0.234 50 D C -0.189 175.999 176.300 -0.187 0.000 1.088 50 D CA -0.474 53.465 54.000 -0.102 0.000 0.882 50 D CB 0.365 41.144 40.800 -0.035 0.000 1.037 50 D HN 0.520 nan 8.370 nan 0.000 0.520 51 F N 1.114 121.077 119.950 0.022 0.000 2.802 51 F HA -0.007 4.515 4.527 -0.009 0.000 0.300 51 F C 2.460 178.271 175.800 0.017 0.000 1.168 51 F CA 0.619 58.630 58.000 0.018 0.000 1.433 51 F CB 0.205 39.217 39.000 0.019 0.000 1.115 51 F HN 0.354 nan 8.300 nan 0.000 0.582 52 T N -3.807 110.830 114.554 0.137 0.000 3.037 52 T HA 0.060 4.405 4.350 -0.009 0.000 0.252 52 T C 0.655 175.384 174.700 0.049 0.000 1.073 52 T CA 0.062 62.216 62.100 0.090 0.000 1.091 52 T CB -0.080 68.829 68.868 0.068 0.000 0.935 52 T HN 0.035 nan 8.240 nan 0.000 0.488 53 N N 1.198 119.916 118.700 0.030 0.000 2.531 53 N HA 0.376 5.111 4.740 -0.009 0.000 0.268 53 N C -1.358 174.224 175.510 0.119 0.000 1.023 53 N CA -0.689 52.377 53.050 0.028 0.000 0.896 53 N CB 0.992 39.407 38.487 -0.119 0.000 1.233 53 N HN 0.327 nan 8.380 nan 0.000 0.512 54 L N 2.657 123.953 121.223 0.121 0.000 2.325 54 L HA 0.548 4.882 4.340 -0.009 0.000 0.279 54 L C -0.352 176.484 176.870 -0.057 0.000 1.054 54 L CA -1.028 53.826 54.840 0.024 0.000 0.804 54 L CB 1.041 43.095 42.059 -0.008 0.000 1.200 54 L HN 0.408 nan 8.230 nan 0.000 0.436 55 F N 2.723 122.408 119.950 -0.442 0.000 2.482 55 F HA 0.290 4.811 4.527 -0.010 0.000 0.331 55 F C 0.597 176.154 175.800 -0.406 0.000 1.115 55 F CA -0.658 56.861 58.000 -0.802 0.000 0.955 55 F CB 1.064 39.210 39.000 -1.423 0.000 1.136 55 F HN 0.666 nan 8.300 nan 0.000 0.452 56 D N 4.295 123.993 120.400 -1.170 0.000 2.811 56 D HA -0.194 4.440 4.640 -0.009 0.000 0.231 56 D C 1.030 177.113 176.300 -0.362 0.000 1.157 56 D CA 1.797 55.327 54.000 -0.784 0.000 0.716 56 D CB -1.188 39.121 40.800 -0.818 0.000 1.077 56 D HN 1.455 nan 8.370 nan 0.000 0.428 57 G N -0.702 107.939 108.800 -0.265 0.000 2.155 57 G HA2 -0.353 3.601 3.960 -0.009 0.000 0.257 57 G HA3 -0.353 3.601 3.960 -0.009 0.000 0.257 57 G C 0.290 175.137 174.900 -0.088 0.000 0.983 57 G CA 0.884 45.906 45.100 -0.131 0.000 0.676 57 G HN 0.636 nan 8.290 nan 0.000 0.528 58 K N 0.168 120.499 120.400 -0.116 0.000 2.340 58 K HA 0.564 4.878 4.320 -0.009 0.000 0.244 58 K C -2.750 173.774 176.600 -0.127 0.000 0.973 58 K CA -2.341 53.896 56.287 -0.083 0.000 0.828 58 K CB 2.337 34.797 32.500 -0.067 0.000 1.226 58 K HN -0.086 nan 8.250 nan 0.000 0.437 59 P HA -0.011 nan 4.420 nan 0.000 0.270 59 P C -0.573 176.537 177.300 -0.317 0.000 1.223 59 P CA -0.180 62.728 63.100 -0.320 0.000 0.785 59 P CB 0.752 32.025 31.700 -0.712 0.000 0.923 60 S N 0.479 116.032 115.700 -0.245 0.000 2.776 60 S HA 0.584 5.049 4.470 -0.009 0.000 0.306 60 S C -1.079 173.362 174.600 -0.265 0.000 1.114 60 S CA -0.611 57.451 58.200 -0.229 0.000 0.973 60 S CB 0.519 63.805 63.200 0.144 0.000 1.250 60 S HN 0.325 nan 8.310 nan 0.000 0.549 61 Y N 0.026 120.377 120.300 0.086 0.000 2.341 61 Y HA 0.535 5.080 4.550 -0.010 0.000 0.338 61 Y C 0.504 176.326 175.900 -0.129 0.000 0.965 61 Y CA -0.878 57.153 58.100 -0.116 0.000 1.108 61 Y CB 1.492 39.820 38.460 -0.220 0.000 1.180 61 Y HN 0.594 nan 8.280 nan 0.000 0.458 62 R N 3.949 124.400 120.500 -0.081 0.000 2.229 62 R HA 0.450 4.785 4.340 -0.009 0.000 0.328 62 R C -1.800 174.355 176.300 -0.243 0.000 1.009 62 R CA -0.358 55.715 56.100 -0.044 0.000 0.864 62 R CB 0.417 30.702 30.300 -0.025 0.000 1.085 62 R HN 0.552 nan 8.270 nan 0.000 0.453 63 F N 2.088 121.977 119.950 -0.102 0.000 2.458 63 F HA 0.389 4.911 4.527 -0.009 0.000 0.330 63 F C 0.152 175.843 175.800 -0.182 0.000 1.082 63 F CA -0.477 57.423 58.000 -0.167 0.000 0.995 63 F CB 1.927 40.784 39.000 -0.238 0.000 1.170 63 F HN 0.487 nan 8.300 nan 0.000 0.478 64 E N 3.491 123.736 120.200 0.074 0.000 2.311 64 E HA 0.454 4.798 4.350 -0.009 0.000 0.281 64 E C -2.107 174.574 176.600 0.134 0.000 0.905 64 E CA -0.531 55.900 56.400 0.052 0.000 0.778 64 E CB 1.544 31.298 29.700 0.090 0.000 1.240 64 E HN 0.614 nan 8.360 nan 0.000 0.410 65 L N 4.266 125.531 121.223 0.070 0.000 2.313 65 L HA 0.522 4.856 4.340 -0.009 0.000 0.283 65 L C 0.113 177.024 176.870 0.069 0.000 1.013 65 L CA -0.865 54.044 54.840 0.116 0.000 0.816 65 L CB 1.634 43.738 42.059 0.075 0.000 1.236 65 L HN 0.468 nan 8.230 nan 0.000 0.419 66 K N 0.801 121.255 120.400 0.090 0.000 2.127 66 K HA 0.286 4.601 4.320 -0.009 0.000 0.240 66 K C 1.016 177.631 176.600 0.024 0.000 1.024 66 K CA -0.588 55.699 56.287 -0.001 0.000 0.918 66 K CB 0.973 33.429 32.500 -0.072 0.000 1.108 66 K HN 0.494 nan 8.250 nan 0.000 0.485 67 T N 1.456 116.011 114.554 0.002 0.000 2.737 67 T HA -0.169 4.175 4.350 -0.009 0.000 0.269 67 T C 1.321 176.035 174.700 0.024 0.000 1.040 67 T CA 1.708 63.813 62.100 0.009 0.000 1.142 67 T CB -0.150 68.717 68.868 -0.001 0.000 0.861 67 T HN 0.686 nan 8.240 nan 0.000 0.456 68 E N 1.147 121.366 120.200 0.031 0.000 2.476 68 E HA -0.029 4.315 4.350 -0.009 0.000 0.191 68 E C 0.238 176.871 176.600 0.056 0.000 1.064 68 E CA 0.316 56.739 56.400 0.039 0.000 0.866 68 E CB -0.078 29.644 29.700 0.035 0.000 0.952 68 E HN 0.323 nan 8.360 nan 0.000 0.492 69 D N 1.123 121.566 120.400 0.071 0.000 2.328 69 D HA 0.040 4.674 4.640 -0.009 0.000 0.221 69 D C -0.418 175.923 176.300 0.069 0.000 1.072 69 D CA -0.034 54.016 54.000 0.083 0.000 0.850 69 D CB -0.175 40.697 40.800 0.120 0.000 0.922 69 D HN 0.059 nan 8.370 nan 0.000 0.516 70 N N 0.336 119.072 118.700 0.059 0.000 2.427 70 N HA 0.001 4.736 4.740 -0.009 0.000 0.269 70 N C 1.149 176.692 175.510 0.056 0.000 1.235 70 N CA 0.323 53.409 53.050 0.059 0.000 0.934 70 N CB 0.905 39.422 38.487 0.049 0.000 1.121 70 N HN 0.027 nan 8.380 nan 0.000 0.480 71 T N -0.917 113.674 114.554 0.063 0.000 3.044 71 T HA 0.306 4.650 4.350 -0.009 0.000 0.260 71 T C 0.531 175.267 174.700 0.059 0.000 1.019 71 T CA 0.008 62.140 62.100 0.054 0.000 0.921 71 T CB 0.030 68.926 68.868 0.047 0.000 1.053 71 T HN 0.162 nan 8.240 nan 0.000 0.533 72 L N 0.781 122.049 121.223 0.075 0.000 2.303 72 L HA 0.630 4.964 4.340 -0.009 0.000 0.266 72 L C -0.224 176.695 176.870 0.082 0.000 1.011 72 L CA -1.256 53.635 54.840 0.085 0.000 0.818 72 L CB 1.907 44.037 42.059 0.119 0.000 1.326 72 L HN 0.040 nan 8.230 nan 0.000 0.435 73 E N 0.429 120.679 120.200 0.084 0.000 2.216 73 E HA 0.426 4.770 4.350 -0.009 0.000 0.279 73 E C -0.304 176.357 176.600 0.100 0.000 0.997 73 E CA -0.471 55.976 56.400 0.078 0.000 0.817 73 E CB 1.983 31.723 29.700 0.066 0.000 1.096 73 E HN 0.755 nan 8.360 nan 0.000 0.393 74 G N 0.760 109.616 108.800 0.093 0.000 2.531 74 G HA2 0.033 3.987 3.960 -0.009 0.000 0.313 74 G HA3 0.033 3.987 3.960 -0.009 0.000 0.313 74 G C 0.079 175.067 174.900 0.147 0.000 1.238 74 G CA -0.288 44.886 45.100 0.123 0.000 0.994 74 G HN 0.668 nan 8.290 nan 0.000 0.493 75 Y N 0.603 120.932 120.300 0.048 0.000 2.200 75 Y HA 0.233 4.778 4.550 -0.008 0.000 0.290 75 Y C 1.809 177.734 175.900 0.042 0.000 1.137 75 Y CA 1.113 59.238 58.100 0.042 0.000 1.163 75 Y CB -0.183 38.296 38.460 0.032 0.000 0.988 75 Y HN 0.509 nan 8.280 nan 0.000 0.518 76 A N 1.470 124.329 122.820 0.065 0.000 2.354 76 A HA 0.304 4.618 4.320 -0.009 0.000 0.269 76 A C -0.189 177.373 177.584 -0.036 0.000 1.109 76 A CA -0.682 51.339 52.037 -0.026 0.000 0.800 76 A CB 0.129 19.171 19.000 0.070 0.000 1.045 76 A HN 0.277 nan 8.150 nan 0.000 0.489 77 K N 1.206 121.569 120.400 -0.062 0.000 2.550 77 K HA 0.247 4.561 4.320 -0.009 0.000 0.280 77 K C 1.373 177.968 176.600 -0.009 0.000 0.987 77 K CA 1.716 57.980 56.287 -0.038 0.000 1.048 77 K CB -0.322 32.156 32.500 -0.036 0.000 0.879 77 K HN 1.781 nan 8.250 nan 0.000 0.491 78 G N 2.202 111.002 108.800 -0.001 0.000 2.196 78 G HA2 -0.343 3.611 3.960 -0.009 0.000 0.268 78 G HA3 -0.343 3.611 3.960 -0.009 0.000 0.268 78 G C 0.016 174.927 174.900 0.017 0.000 0.975 78 G CA 0.733 45.837 45.100 0.008 0.000 0.648 78 G HN 0.628 nan 8.290 nan 0.000 0.538 79 E N 1.214 121.428 120.200 0.023 0.000 2.392 79 E HA 0.538 4.883 4.350 -0.009 0.000 0.264 79 E C 0.958 177.583 176.600 0.042 0.000 1.024 79 E CA 0.810 57.232 56.400 0.036 0.000 0.903 79 E CB 0.597 30.330 29.700 0.054 0.000 0.963 79 E HN 0.550 nan 8.360 nan 0.000 0.432 80 T N 0.582 115.160 114.554 0.040 0.000 2.916 80 T HA 0.752 5.096 4.350 -0.009 0.000 0.292 80 T C -0.439 174.289 174.700 0.047 0.000 1.064 80 T CA -1.007 61.121 62.100 0.047 0.000 1.011 80 T CB 1.538 70.431 68.868 0.041 0.000 1.152 80 T HN 0.306 nan 8.240 nan 0.000 0.510 81 K N -0.645 119.794 120.400 0.065 0.000 2.509 81 K HA 0.701 5.015 4.320 -0.009 0.000 0.266 81 K C -0.849 175.811 176.600 0.101 0.000 0.987 81 K CA -1.144 55.181 56.287 0.063 0.000 0.868 81 K CB 2.559 35.103 32.500 0.073 0.000 1.421 81 K HN 0.979 nan 8.250 nan 0.000 0.444 82 G N 0.814 109.681 108.800 0.111 0.000 2.591 82 G HA2 0.629 4.584 3.960 -0.009 0.000 0.306 82 G HA3 0.629 4.584 3.960 -0.009 0.000 0.306 82 G C -1.593 173.425 174.900 0.198 0.000 1.334 82 G CA -0.465 44.710 45.100 0.125 0.000 0.981 82 G HN 0.441 nan 8.290 nan 0.000 0.491 83 R N 0.724 121.325 120.500 0.169 0.000 2.564 83 R HA 0.669 5.003 4.340 -0.009 0.000 0.284 83 R C -1.508 174.857 176.300 0.109 0.000 1.031 83 R CA -0.691 55.515 56.100 0.176 0.000 0.904 83 R CB 1.899 32.275 30.300 0.128 0.000 1.199 83 R HN 0.825 nan 8.270 nan 0.000 0.443 84 A N 4.287 127.175 122.820 0.114 0.000 2.499 84 A HA 0.470 4.784 4.320 -0.009 0.000 0.280 84 A C -1.243 176.443 177.584 0.170 0.000 1.135 84 A CA -0.611 51.514 52.037 0.146 0.000 0.744 84 A CB 1.197 20.302 19.000 0.175 0.000 1.213 84 A HN 0.817 nan 8.150 nan 0.000 0.434 85 E N 1.009 121.300 120.200 0.152 0.000 2.416 85 E HA 0.612 4.956 4.350 -0.009 0.000 0.273 85 E C -1.527 175.249 176.600 0.293 0.000 0.935 85 E CA -0.765 55.673 56.400 0.063 0.000 0.784 85 E CB 1.890 31.559 29.700 -0.052 0.000 1.301 85 E HN 0.463 nan 8.360 nan 0.000 0.454 86 F N 0.918 120.864 119.950 -0.008 0.000 2.422 86 F HA 0.358 4.879 4.527 -0.010 0.000 0.333 86 F C 0.561 176.357 175.800 -0.006 0.000 1.095 86 F CA -1.069 56.855 58.000 -0.125 0.000 1.038 86 F CB 1.859 40.435 39.000 -0.708 0.000 1.156 86 F HN 0.162 nan 8.300 nan 0.000 0.483 87 S N 2.764 118.701 115.700 0.395 0.000 2.437 87 S HA 0.230 4.695 4.470 -0.009 0.000 0.305 87 S C 0.271 175.287 174.600 0.693 0.000 1.109 87 S CA -0.321 58.158 58.200 0.465 0.000 1.099 87 S CB 0.297 63.694 63.200 0.328 0.000 1.004 87 S HN 0.525 nan 8.310 nan 0.000 0.475 88 Y N 3.681 124.280 120.300 0.499 0.000 2.578 88 Y HA 0.263 4.808 4.550 -0.008 0.000 0.297 88 Y C 0.712 176.674 175.900 0.103 0.000 1.176 88 Y CA -0.200 58.002 58.100 0.170 0.000 1.315 88 Y CB -0.029 38.424 38.460 -0.011 0.000 1.031 88 Y HN 0.697 nan 8.280 nan 0.000 0.524 89 C N 2.255 121.682 119.300 0.211 0.000 2.340 89 C HA 0.662 5.116 4.460 -0.009 0.000 0.323 89 C C -1.323 173.680 174.990 0.020 0.000 1.260 89 C CA -0.524 58.445 59.018 -0.081 0.000 1.464 89 C CB -1.178 26.453 27.740 -0.181 0.000 2.156 89 C HN 0.404 nan 8.230 nan 0.000 0.476 90 Y N 2.918 123.191 120.300 -0.045 0.000 2.741 90 Y HA 0.776 5.321 4.550 -0.009 0.000 0.339 90 Y C -0.552 175.367 175.900 0.032 0.000 1.226 90 Y CA -0.681 57.428 58.100 0.014 0.000 1.072 90 Y CB 0.392 38.847 38.460 -0.009 0.000 1.331 90 Y HN 0.835 nan 8.280 nan 0.000 0.453 91 A N 0.764 123.740 122.820 0.260 0.000 2.330 91 A HA 0.926 5.240 4.320 -0.009 0.000 0.329 91 A C -0.216 177.557 177.584 0.314 0.000 1.135 91 A CA -0.110 52.060 52.037 0.221 0.000 0.817 91 A CB 1.068 20.294 19.000 0.377 0.000 1.269 91 A HN 1.258 nan 8.150 nan 0.000 0.469 92 T N -2.454 112.232 114.554 0.220 0.000 2.858 92 T HA 0.495 4.840 4.350 -0.009 0.000 0.285 92 T C 1.139 175.935 174.700 0.161 0.000 1.052 92 T CA 0.206 62.412 62.100 0.177 0.000 1.009 92 T CB 0.974 69.920 68.868 0.129 0.000 1.241 92 T HN 1.313 nan 8.240 nan 0.000 0.542 93 S N -0.421 115.317 115.700 0.064 0.000 2.447 93 S HA -0.123 4.341 4.470 -0.009 0.000 0.233 93 S C 1.143 175.781 174.600 0.063 0.000 1.006 93 S CA 1.022 59.237 58.200 0.025 0.000 0.957 93 S CB -0.749 62.408 63.200 -0.070 0.000 0.773 93 S HN 0.691 nan 8.310 nan 0.000 0.507 94 D N 1.891 122.312 120.400 0.035 0.000 2.264 94 D HA -0.052 4.583 4.640 -0.009 0.000 0.208 94 D C 0.980 177.259 176.300 -0.036 0.000 0.966 94 D CA 0.871 54.872 54.000 0.003 0.000 0.864 94 D CB -0.290 40.505 40.800 -0.008 0.000 0.933 94 D HN 0.482 nan 8.370 nan 0.000 0.499 95 D N -0.424 119.931 120.400 -0.074 0.000 2.348 95 D HA -0.072 4.562 4.640 -0.009 0.000 0.216 95 D C 1.134 177.136 176.300 -0.496 0.000 0.970 95 D CA 0.490 54.324 54.000 -0.276 0.000 0.889 95 D CB -0.009 40.577 40.800 -0.357 0.000 0.912 95 D HN 0.319 nan 8.370 nan 0.000 0.524 96 F N 0.367 120.283 119.950 -0.057 0.000 2.706 96 F HA 0.184 4.706 4.527 -0.009 0.000 0.308 96 F C 1.040 176.803 175.800 -0.062 0.000 1.095 96 F CA -0.576 57.380 58.000 -0.072 0.000 1.244 96 F CB 0.391 39.308 39.000 -0.138 0.000 1.063 96 F HN -0.377 nan 8.300 nan 0.000 0.582 97 K N 0.634 121.079 120.400 0.074 0.000 2.484 97 K HA 0.311 4.625 4.320 -0.009 0.000 0.280 97 K C 1.287 177.903 176.600 0.027 0.000 1.013 97 K CA 1.211 57.520 56.287 0.036 0.000 1.029 97 K CB 0.163 32.669 32.500 0.010 0.000 0.902 97 K HN 0.373 nan 8.250 nan 0.000 0.481 98 G N 2.997 111.814 108.800 0.027 0.000 2.225 98 G HA2 -0.266 3.688 3.960 -0.009 0.000 0.254 98 G HA3 -0.266 3.688 3.960 -0.009 0.000 0.254 98 G C 0.054 174.974 174.900 0.033 0.000 0.988 98 G CA 0.264 45.377 45.100 0.022 0.000 0.625 98 G HN 0.482 nan 8.290 nan 0.000 0.527 99 L N 1.218 122.475 121.223 0.056 0.000 2.439 99 L HA 0.523 4.858 4.340 -0.009 0.000 0.259 99 L C -1.456 175.456 176.870 0.069 0.000 1.129 99 L CA -2.174 52.708 54.840 0.070 0.000 0.803 99 L CB 0.240 42.364 42.059 0.109 0.000 1.161 99 L HN -0.094 nan 8.230 nan 0.000 0.462 100 P HA 0.059 nan 4.420 nan 0.000 0.269 100 P C 0.047 177.383 177.300 0.061 0.000 1.215 100 P CA -0.205 62.926 63.100 0.052 0.000 0.780 100 P CB 0.759 32.487 31.700 0.045 0.000 0.898 101 A N 2.440 125.286 122.820 0.043 0.000 2.019 101 A HA -0.182 4.132 4.320 -0.009 0.000 0.219 101 A C 1.590 179.197 177.584 0.038 0.000 1.164 101 A CA 1.805 53.865 52.037 0.039 0.000 0.644 101 A CB -0.987 18.026 19.000 0.022 0.000 0.805 101 A HN 0.678 nan 8.150 nan 0.000 0.449 102 D N -0.293 120.126 120.400 0.031 0.000 2.347 102 D HA -0.032 4.602 4.640 -0.009 0.000 0.215 102 D C 1.535 177.845 176.300 0.016 0.000 0.976 102 D CA 0.973 54.981 54.000 0.013 0.000 0.884 102 D CB -0.640 40.167 40.800 0.011 0.000 0.915 102 D HN 0.225 nan 8.370 nan 0.000 0.526 103 V N 0.321 120.271 119.914 0.059 0.000 2.261 103 V HA -0.264 3.850 4.120 -0.009 0.000 0.246 103 V C 2.318 178.425 176.094 0.022 0.000 1.047 103 V CA 1.609 63.963 62.300 0.090 0.000 1.015 103 V CB -0.960 30.966 31.823 0.172 0.000 0.642 103 V HN 0.160 nan 8.190 nan 0.000 0.446 104 Y N 0.988 121.164 120.300 -0.207 0.000 2.224 104 Y HA -0.254 4.290 4.550 -0.010 0.000 0.289 104 Y C 2.618 178.312 175.900 -0.343 0.000 1.146 104 Y CA 1.855 59.594 58.100 -0.602 0.000 1.182 104 Y CB -0.385 37.571 38.460 -0.840 0.000 0.983 104 Y HN 0.343 nan 8.280 nan 0.000 0.524 105 Q N 0.059 119.705 119.800 -0.256 0.000 2.050 105 Q HA -0.208 4.126 4.340 -0.009 0.000 0.202 105 Q C 2.146 177.994 176.000 -0.253 0.000 0.980 105 Q CA 2.101 57.744 55.803 -0.267 0.000 0.840 105 Q CB -0.171 28.503 28.738 -0.107 0.000 0.898 105 Q HN 0.422 nan 8.270 nan 0.000 0.424 106 K N 0.021 120.327 120.400 -0.157 0.000 2.217 106 K HA -0.003 4.312 4.320 -0.009 0.000 0.202 106 K C 2.017 178.547 176.600 -0.118 0.000 1.051 106 K CA 0.799 57.029 56.287 -0.094 0.000 0.952 106 K CB -0.009 32.477 32.500 -0.024 0.000 0.736 106 K HN 0.139 nan 8.250 nan 0.000 0.453 107 A N 1.456 124.168 122.820 -0.179 0.000 1.930 107 A HA -0.195 4.119 4.320 -0.009 0.000 0.217 107 A C 1.995 179.425 177.584 -0.256 0.000 1.175 107 A CA 1.193 53.136 52.037 -0.158 0.000 0.627 107 A CB -0.282 18.660 19.000 -0.096 0.000 0.815 107 A HN 0.268 nan 8.150 nan 0.000 0.443 108 Q N -0.611 118.929 119.800 -0.434 0.000 2.079 108 Q HA -0.057 4.277 4.340 -0.009 0.000 0.200 108 Q C 2.032 177.899 176.000 -0.223 0.000 0.974 108 Q CA 1.321 56.888 55.803 -0.394 0.000 0.840 108 Q CB -0.261 28.175 28.738 -0.503 0.000 0.898 108 Q HN 0.735 nan 8.270 nan 0.000 0.430 109 I N 0.753 121.217 120.570 -0.175 0.000 2.226 109 I HA -0.222 3.942 4.170 -0.009 0.000 0.245 109 I C 2.217 178.326 176.117 -0.013 0.000 1.100 109 I CA 1.560 62.815 61.300 -0.075 0.000 1.374 109 I CB -0.300 37.676 38.000 -0.040 0.000 1.057 109 I HN 0.285 nan 8.210 nan 0.000 0.413 110 T N -2.842 111.680 114.554 -0.054 0.000 3.129 110 T HA 0.087 4.431 4.350 -0.009 0.000 0.251 110 T C 0.661 175.229 174.700 -0.220 0.000 1.117 110 T CA -0.290 61.727 62.100 -0.138 0.000 1.034 110 T CB 0.073 68.829 68.868 -0.185 0.000 0.968 110 T HN 0.053 nan 8.240 nan 0.000 0.526 111 K N 1.594 121.891 120.400 -0.171 0.000 3.150 111 K HA -0.123 4.192 4.320 -0.009 0.000 0.267 111 K C 0.669 177.165 176.600 -0.173 0.000 1.028 111 K CA 1.301 57.481 56.287 -0.178 0.000 0.753 111 K CB -2.923 29.475 32.500 -0.171 0.000 1.288 111 K HN 0.817 nan 8.250 nan 0.000 0.473 112 T N -4.709 109.736 114.554 -0.182 0.000 3.200 112 T HA 0.248 4.592 4.350 -0.009 0.000 0.284 112 T C 1.490 176.229 174.700 0.065 0.000 1.009 112 T CA 0.170 62.071 62.100 -0.331 0.000 0.907 112 T CB 0.333 68.911 68.868 -0.483 0.000 1.120 112 T HN -0.080 nan 8.240 nan 0.000 0.534 113 V N 1.996 122.007 119.914 0.161 0.000 2.282 113 V HA -0.224 3.891 4.120 -0.009 0.000 0.249 113 V C 2.473 178.887 176.094 0.534 0.000 1.057 113 V CA 2.278 64.803 62.300 0.375 0.000 1.032 113 V CB -1.040 30.907 31.823 0.207 0.000 0.645 113 V HN 0.840 nan 8.190 nan 0.000 0.447 114 Y N 0.544 120.925 120.300 0.134 0.000 2.483 114 Y HA -0.163 4.382 4.550 -0.009 0.000 0.291 114 Y C 2.204 178.179 175.900 0.124 0.000 1.143 114 Y CA 1.005 59.160 58.100 0.092 0.000 1.289 114 Y CB -1.769 36.664 38.460 -0.046 0.000 0.983 114 Y HN 0.409 nan 8.280 nan 0.000 0.556 115 H N -0.433 118.614 119.070 -0.037 0.000 2.521 115 H HA -0.015 4.536 4.556 -0.008 0.000 0.286 115 H C 0.901 176.047 175.328 -0.304 0.000 1.034 115 H CA 1.426 57.303 56.048 -0.285 0.000 1.278 115 H CB -0.564 29.018 29.762 -0.299 0.000 1.386 115 H HN 0.621 nan 8.280 nan 0.000 0.567 116 H N -0.934 118.162 119.070 0.042 0.000 2.539 116 H HA 0.296 4.847 4.556 -0.009 0.000 0.269 116 H C 1.412 176.624 175.328 -0.194 0.000 0.980 116 H CA 0.408 56.370 56.048 -0.144 0.000 1.152 116 H CB 0.593 30.137 29.762 -0.364 0.000 1.407 116 H HN 0.322 nan 8.280 nan 0.000 0.564 117 G N -0.232 108.540 108.800 -0.046 0.000 3.119 117 G HA2 0.436 4.391 3.960 -0.009 0.000 0.206 117 G HA3 0.436 4.391 3.960 -0.009 0.000 0.206 117 G C -0.724 174.056 174.900 -0.200 0.000 1.313 117 G CA -0.976 44.047 45.100 -0.128 0.000 1.010 117 G HN 0.231 nan 8.290 nan 0.000 0.578 118 K N -2.576 117.640 120.400 -0.307 0.000 2.185 118 K HA 0.727 5.041 4.320 -0.009 0.000 0.240 118 K C 0.531 176.949 176.600 -0.304 0.000 0.983 118 K CA -0.062 56.048 56.287 -0.296 0.000 0.873 118 K CB 1.741 34.018 32.500 -0.371 0.000 1.118 118 K HN 1.631 nan 8.250 nan 0.000 0.441 119 G N -1.212 107.495 108.800 -0.155 0.000 2.184 119 G HA2 -0.077 3.877 3.960 -0.009 0.000 0.206 119 G HA3 -0.077 3.877 3.960 -0.009 0.000 0.206 119 G C -0.039 174.988 174.900 0.212 0.000 0.995 119 G CA -0.192 44.919 45.100 0.017 0.000 0.651 119 G HN 0.953 nan 8.290 nan 0.000 0.511 120 A N -0.077 122.790 122.820 0.078 0.000 2.312 120 A HA 0.755 5.069 4.320 -0.009 0.000 0.326 120 A C 0.916 178.561 177.584 0.102 0.000 1.172 120 A CA 0.194 52.297 52.037 0.110 0.000 0.821 120 A CB 0.584 19.539 19.000 -0.075 0.000 1.166 120 A HN 1.874 nan 8.150 nan 0.000 0.493 121 C N 1.129 120.529 119.300 0.167 0.000 2.382 121 C HA 0.853 5.308 4.460 -0.009 0.000 0.363 121 C C -2.557 172.423 174.990 -0.017 0.000 1.213 121 C CA -2.019 57.078 59.018 0.132 0.000 2.363 121 C CB 0.715 28.631 27.740 0.294 0.000 2.397 121 C HN 0.619 nan 8.230 nan 0.000 0.573 122 P HA 0.195 nan 4.420 nan 0.000 0.274 122 P C -0.596 176.667 177.300 -0.062 0.000 1.246 122 P CA -0.042 63.019 63.100 -0.066 0.000 0.795 122 P CB 0.331 32.028 31.700 -0.005 0.000 1.006 123 Q N 0.735 120.470 119.800 -0.108 0.000 2.348 123 Q HA 0.026 4.361 4.340 -0.009 0.000 0.331 123 Q C 1.481 177.585 176.000 0.173 0.000 1.099 123 Q CA 1.944 57.761 55.803 0.022 0.000 1.021 123 Q CB -0.524 28.230 28.738 0.026 0.000 1.166 123 Q HN 0.913 nan 8.270 nan 0.000 0.393 124 G N 2.105 111.104 108.800 0.331 0.000 2.166 124 G HA2 -0.325 3.629 3.960 -0.009 0.000 0.260 124 G HA3 -0.325 3.629 3.960 -0.009 0.000 0.260 124 G C 0.337 175.409 174.900 0.287 0.000 0.986 124 G CA 0.746 46.026 45.100 0.300 0.000 0.683 124 G HN 0.792 nan 8.290 nan 0.000 0.527 125 S N -1.029 114.887 115.700 0.359 0.000 2.669 125 S HA 0.757 5.221 4.470 -0.009 0.000 0.270 125 S C 0.222 175.035 174.600 0.355 0.000 1.225 125 S CA 0.235 58.622 58.200 0.311 0.000 0.991 125 S CB 1.983 65.343 63.200 0.268 0.000 0.987 125 S HN 0.652 nan 8.310 nan 0.000 0.552 126 S N 1.464 117.291 115.700 0.212 0.000 2.433 126 S HA 0.621 5.086 4.470 -0.009 0.000 0.310 126 S C -0.487 174.143 174.600 0.051 0.000 1.097 126 S CA -0.880 57.382 58.200 0.104 0.000 1.103 126 S CB 0.341 63.639 63.200 0.164 0.000 0.992 126 S HN 0.537 nan 8.310 nan 0.000 0.469 127 R N 1.964 122.392 120.500 -0.121 0.000 2.725 127 R HA 0.459 4.793 4.340 -0.009 0.000 0.277 127 R C -1.584 174.515 176.300 -0.335 0.000 0.987 127 R CA -0.778 55.213 56.100 -0.180 0.000 0.901 127 R CB 1.550 31.769 30.300 -0.136 0.000 1.207 127 R HN 0.525 nan 8.270 nan 0.000 0.463 128 D N 1.784 122.002 120.400 -0.303 0.000 2.192 128 D HA 0.425 5.060 4.640 -0.009 0.000 0.246 128 D C -0.566 175.522 176.300 -0.354 0.000 1.042 128 D CA -0.021 53.891 54.000 -0.147 0.000 0.847 128 D CB 1.454 42.260 40.800 0.011 0.000 1.186 128 D HN 0.259 nan 8.370 nan 0.000 0.461 129 Y N 0.043 120.409 120.300 0.109 0.000 2.545 129 Y HA 0.414 4.958 4.550 -0.011 0.000 0.348 129 Y C 0.160 176.117 175.900 0.093 0.000 1.002 129 Y CA -0.917 57.227 58.100 0.073 0.000 1.039 129 Y CB 2.408 41.111 38.460 0.404 0.000 1.271 129 Y HN 0.209 nan 8.280 nan 0.000 0.467 130 E N 2.579 122.854 120.200 0.125 0.000 2.304 130 E HA 0.591 4.935 4.350 -0.009 0.000 0.277 130 E C -1.961 174.808 176.600 0.281 0.000 0.898 130 E CA -0.643 55.861 56.400 0.172 0.000 0.764 130 E CB 1.838 31.577 29.700 0.064 0.000 1.216 130 E HN 0.472 nan 8.360 nan 0.000 0.419 131 F N 0.038 120.146 119.950 0.264 0.000 2.711 131 F HA 0.763 5.283 4.527 -0.010 0.000 0.313 131 F C -1.386 174.600 175.800 0.310 0.000 1.141 131 F CA -0.828 57.392 58.000 0.367 0.000 0.941 131 F CB 1.467 40.843 39.000 0.627 0.000 1.349 131 F HN 0.170 nan 8.300 nan 0.000 0.464 132 S N 0.784 116.608 115.700 0.207 0.000 2.542 132 S HA 0.821 5.285 4.470 -0.009 0.000 0.293 132 S C -1.515 173.307 174.600 0.370 0.000 1.089 132 S CA -0.745 57.450 58.200 -0.009 0.000 0.961 132 S CB 2.025 64.866 63.200 -0.598 0.000 1.062 132 S HN 0.885 nan 8.310 nan 0.000 0.483 133 V N 2.439 122.541 119.914 0.313 0.000 3.078 133 V HA 0.711 4.825 4.120 -0.009 0.000 0.311 133 V C -2.253 173.721 176.094 -0.199 0.000 1.138 133 V CA -0.636 61.760 62.300 0.159 0.000 1.007 133 V CB 2.270 34.080 31.823 -0.021 0.000 1.045 133 V HN 0.916 nan 8.190 nan 0.000 0.432 134 Y N 5.796 125.696 120.300 -0.667 0.000 2.327 134 Y HA 0.644 5.189 4.550 -0.009 0.000 0.325 134 Y C -0.773 174.871 175.900 -0.427 0.000 0.999 134 Y CA -0.899 56.675 58.100 -0.877 0.000 1.195 134 Y CB 1.371 38.862 38.460 -1.615 0.000 1.132 134 Y HN 0.491 nan 8.280 nan 0.000 0.455 135 I N 9.163 129.433 120.570 -0.500 0.000 2.328 135 I HA 0.318 4.482 4.170 -0.009 0.000 0.287 135 I C -2.388 173.515 176.117 -0.358 0.000 1.012 135 I CA -2.803 58.322 61.300 -0.292 0.000 1.195 135 I CB 0.941 38.760 38.000 -0.303 0.000 1.350 135 I HN 0.456 nan 8.210 nan 0.000 0.464 136 P HA 0.210 nan 4.420 nan 0.000 0.274 136 P C 0.803 178.056 177.300 -0.077 0.000 1.237 136 P CA -0.267 62.785 63.100 -0.079 0.000 0.793 136 P CB 0.867 32.627 31.700 0.101 0.000 0.977 137 S N 0.631 116.294 115.700 -0.061 0.000 2.420 137 S HA -0.152 4.313 4.470 -0.009 0.000 0.237 137 S C 1.797 176.408 174.600 0.017 0.000 1.023 137 S CA 1.921 60.108 58.200 -0.022 0.000 0.991 137 S CB -0.887 62.304 63.200 -0.015 0.000 0.792 137 S HN 0.719 nan 8.310 nan 0.000 0.488 138 S N 0.533 116.247 115.700 0.023 0.000 2.481 138 S HA 0.065 4.529 4.470 -0.009 0.000 0.231 138 S C 0.548 175.165 174.600 0.028 0.000 0.996 138 S CA -0.052 58.163 58.200 0.025 0.000 0.942 138 S CB -0.421 62.795 63.200 0.026 0.000 0.768 138 S HN 0.323 nan 8.310 nan 0.000 0.520 139 L N 3.522 124.776 121.223 0.051 0.000 2.410 139 L HA 0.295 4.629 4.340 -0.009 0.000 0.273 139 L C -0.623 176.269 176.870 0.038 0.000 1.144 139 L CA 0.067 54.945 54.840 0.063 0.000 0.863 139 L CB 0.253 42.380 42.059 0.114 0.000 1.140 139 L HN 0.085 nan 8.230 nan 0.000 0.463 140 D N 2.555 122.910 120.400 -0.076 0.000 2.389 140 D HA 0.023 4.658 4.640 -0.009 0.000 0.247 140 D C 1.023 176.985 176.300 -0.562 0.000 1.128 140 D CA 0.536 54.411 54.000 -0.208 0.000 0.884 140 D CB 1.450 42.162 40.800 -0.147 0.000 1.194 140 D HN 0.723 nan 8.370 nan 0.000 0.441 141 S N 1.591 116.823 115.700 -0.780 0.000 2.595 141 S HA -0.166 4.299 4.470 -0.009 0.000 0.235 141 S C 0.900 175.035 174.600 -0.776 0.000 0.974 141 S CA 0.214 57.541 58.200 -1.455 0.000 0.942 141 S CB -0.206 62.519 63.200 -0.791 0.000 0.766 141 S HN 0.496 nan 8.310 nan 0.000 0.536 142 N N 1.650 120.095 118.700 -0.424 0.000 2.238 142 N HA 0.100 4.835 4.740 -0.009 0.000 0.222 142 N C 0.314 175.744 175.510 -0.133 0.000 1.133 142 N CA 0.054 52.974 53.050 -0.216 0.000 0.854 142 N CB -0.404 38.005 38.487 -0.131 0.000 1.041 142 N HN 0.430 nan 8.380 nan 0.000 0.510 143 V N -2.113 117.707 119.914 -0.156 0.000 3.139 143 V HA 0.332 4.447 4.120 -0.009 0.000 0.307 143 V C 0.551 176.705 176.094 0.100 0.000 1.095 143 V CA -0.690 61.608 62.300 -0.002 0.000 1.160 143 V CB 0.879 32.741 31.823 0.066 0.000 1.003 143 V HN 0.237 nan 8.190 nan 0.000 0.489 144 S N 1.589 117.366 115.700 0.128 0.000 2.539 144 S HA 0.572 5.036 4.470 -0.009 0.000 0.235 144 S C -0.497 174.206 174.600 0.171 0.000 1.326 144 S CA 0.184 58.476 58.200 0.153 0.000 1.183 144 S CB 0.273 63.516 63.200 0.071 0.000 1.073 144 S HN 1.467 nan 8.310 nan 0.000 0.480 145 T N 4.190 118.912 114.554 0.279 0.000 2.932 145 T HA 0.601 4.946 4.350 -0.009 0.000 0.318 145 T C -1.384 173.475 174.700 0.265 0.000 1.265 145 T CA -0.504 61.754 62.100 0.264 0.000 1.036 145 T CB 0.941 70.040 68.868 0.386 0.000 1.209 145 T HN 0.506 nan 8.240 nan 0.000 0.484 146 I N 5.433 126.121 120.570 0.196 0.000 2.354 146 I HA 0.371 4.535 4.170 -0.009 0.000 0.292 146 I C 0.598 176.793 176.117 0.129 0.000 0.989 146 I CA -0.810 60.541 61.300 0.085 0.000 1.188 146 I CB 1.426 39.517 38.000 0.152 0.000 1.342 146 I HN 0.803 nan 8.210 nan 0.000 0.457 147 F N 4.795 124.729 119.950 -0.028 0.000 2.731 147 F HA 0.726 5.247 4.527 -0.010 0.000 0.298 147 F C 0.524 176.172 175.800 -0.252 0.000 1.106 147 F CA -0.347 57.586 58.000 -0.111 0.000 1.329 147 F CB 0.179 38.992 39.000 -0.311 0.000 1.100 147 F HN 0.294 nan 8.300 nan 0.000 0.592 148 A N 1.366 123.907 122.820 -0.464 0.000 2.547 148 A HA 0.716 5.030 4.320 -0.009 0.000 0.297 148 A C -1.342 175.872 177.584 -0.616 0.000 1.056 148 A CA -0.667 50.919 52.037 -0.752 0.000 0.688 148 A CB 1.343 19.699 19.000 -1.073 0.000 1.282 148 A HN 0.465 nan 8.150 nan 0.000 0.400 149 Q N 1.190 120.475 119.800 -0.858 0.000 2.435 149 Q HA 0.586 4.921 4.340 -0.009 0.000 0.282 149 Q C -1.839 173.865 176.000 -0.494 0.000 1.020 149 Q CA -0.795 54.816 55.803 -0.319 0.000 0.820 149 Q CB 1.781 30.451 28.738 -0.114 0.000 1.436 149 Q HN 0.750 nan 8.270 nan 0.000 0.395 150 W N 1.601 122.815 121.300 -0.143 0.000 2.417 150 W HA 0.382 5.039 4.660 -0.004 0.000 0.315 150 W C -0.617 175.877 176.519 -0.041 0.000 1.045 150 W CA -0.527 56.791 57.345 -0.045 0.000 1.221 150 W CB 1.837 31.403 29.460 0.177 0.000 1.309 150 W HN 0.802 nan 8.180 nan 0.000 0.453 151 H N 0.587 119.546 119.070 -0.185 0.000 2.573 151 H HA 0.566 5.117 4.556 -0.009 0.000 0.351 151 H C 0.377 175.635 175.328 -0.117 0.000 1.163 151 H CA -0.087 55.798 56.048 -0.271 0.000 1.205 151 H CB 1.626 30.946 29.762 -0.736 0.000 1.605 151 H HN 0.492 nan 8.280 nan 0.000 0.525 152 G N 1.848 110.564 108.800 -0.139 0.000 2.535 152 G HA2 0.438 4.393 3.960 -0.009 0.000 0.303 152 G HA3 0.438 4.393 3.960 -0.009 0.000 0.303 152 G C -0.887 174.118 174.900 0.175 0.000 1.237 152 G CA -0.860 44.274 45.100 0.057 0.000 0.986 152 G HN 0.618 nan 8.290 nan 0.000 0.494 153 M N 1.421 121.028 119.600 0.011 0.000 1.980 153 M HA 0.244 4.719 4.480 -0.009 0.000 0.282 153 M C -2.660 173.617 176.300 -0.039 0.000 0.878 153 M CA -1.360 53.981 55.300 0.069 0.000 0.900 153 M CB 2.559 35.040 32.600 -0.198 0.000 1.577 153 M HN 0.182 nan 8.290 nan 0.000 0.396 154 P HA 0.056 nan 4.420 nan 0.000 0.269 154 P C -0.945 176.289 177.300 -0.112 0.000 1.215 154 P CA -0.125 62.923 63.100 -0.087 0.000 0.780 154 P CB 0.522 32.177 31.700 -0.075 0.000 0.898 155 D N 2.856 123.118 120.400 -0.230 0.000 2.349 155 D HA 0.006 4.641 4.640 -0.009 0.000 0.266 155 D C 1.330 177.473 176.300 -0.262 0.000 1.293 155 D CA 0.176 54.025 54.000 -0.252 0.000 0.926 155 D CB 0.253 40.801 40.800 -0.419 0.000 1.090 155 D HN 0.113 nan 8.370 nan 0.000 0.502 156 R N 0.994 121.350 120.500 -0.240 0.000 2.235 156 R HA -0.042 4.292 4.340 -0.009 0.000 0.213 156 R C 1.456 177.327 176.300 -0.714 0.000 1.059 156 R CA 0.707 56.555 56.100 -0.420 0.000 0.997 156 R CB -0.339 29.729 30.300 -0.388 0.000 0.884 156 R HN 0.433 nan 8.270 nan 0.000 0.462 157 T N -2.545 111.710 114.554 -0.499 0.000 3.085 157 T HA 0.186 4.530 4.350 -0.009 0.000 0.264 157 T C 0.467 175.077 174.700 -0.150 0.000 1.019 157 T CA -0.452 61.394 62.100 -0.423 0.000 0.910 157 T CB -0.022 68.727 68.868 -0.199 0.000 1.059 157 T HN -0.106 nan 8.240 nan 0.000 0.542 158 L N 3.993 125.089 121.223 -0.211 0.000 2.369 158 L HA 0.593 4.927 4.340 -0.009 0.000 0.279 158 L C -0.153 176.671 176.870 -0.076 0.000 1.108 158 L CA -0.422 54.318 54.840 -0.167 0.000 0.852 158 L CB 0.655 42.490 42.059 -0.373 0.000 1.169 158 L HN 0.319 nan 8.230 nan 0.000 0.452 159 V N 2.445 122.398 119.914 0.065 0.000 3.074 159 V HA 0.638 4.753 4.120 -0.009 0.000 0.314 159 V C -0.767 175.434 176.094 0.178 0.000 1.117 159 V CA -0.903 61.508 62.300 0.185 0.000 1.014 159 V CB 1.743 33.812 31.823 0.410 0.000 1.057 159 V HN 0.836 nan 8.190 nan 0.000 0.438 160 Q N 1.588 121.503 119.800 0.192 0.000 2.322 160 Q HA 0.573 4.908 4.340 -0.009 0.000 0.265 160 Q C 0.070 176.088 176.000 0.030 0.000 0.985 160 Q CA -0.373 55.487 55.803 0.096 0.000 0.849 160 Q CB 1.824 30.588 28.738 0.043 0.000 1.274 160 Q HN 1.148 nan 8.270 nan 0.000 0.449 161 T N 0.505 114.953 114.554 -0.177 0.000 2.754 161 T HA 0.291 4.636 4.350 -0.009 0.000 0.286 161 T C -1.901 172.389 174.700 -0.684 0.000 0.997 161 T CA -1.322 60.314 62.100 -0.774 0.000 0.982 161 T CB 0.464 68.966 68.868 -0.610 0.000 1.027 161 T HN 0.464 nan 8.240 nan 0.000 0.529 162 P HA 0.031 nan 4.420 nan 0.000 0.230 162 P C 0.944 178.068 177.300 -0.294 0.000 1.158 162 P CA 0.814 63.602 63.100 -0.521 0.000 0.769 162 P CB -0.039 31.356 31.700 -0.508 0.000 0.807 163 Q N -1.462 118.174 119.800 -0.273 0.000 2.280 163 Q HA 0.273 4.608 4.340 -0.009 0.000 0.202 163 Q C 1.188 177.124 176.000 -0.107 0.000 0.903 163 Q CA 0.406 56.117 55.803 -0.152 0.000 0.948 163 Q CB -0.176 28.490 28.738 -0.120 0.000 1.058 163 Q HN 0.164 nan 8.270 nan 0.000 0.493 164 G N 1.105 109.834 108.800 -0.117 0.000 2.179 164 G HA2 -0.283 3.671 3.960 -0.009 0.000 0.260 164 G HA3 -0.283 3.671 3.960 -0.009 0.000 0.260 164 G C -0.231 174.648 174.900 -0.035 0.000 0.977 164 G CA -0.033 45.030 45.100 -0.061 0.000 0.641 164 G HN 0.393 nan 8.290 nan 0.000 0.533 165 E N -0.245 119.927 120.200 -0.046 0.000 2.266 165 E HA 0.524 4.868 4.350 -0.009 0.000 0.277 165 E C -0.151 176.466 176.600 0.028 0.000 1.018 165 E CA -0.820 55.579 56.400 -0.002 0.000 0.840 165 E CB 2.403 32.103 29.700 0.000 0.000 1.082 165 E HN 0.063 nan 8.360 nan 0.000 0.395 166 V N 4.206 124.161 119.914 0.068 0.000 2.406 166 V HA 0.192 4.306 4.120 -0.009 0.000 0.272 166 V C -0.071 176.108 176.094 0.142 0.000 1.043 166 V CA -0.332 62.032 62.300 0.106 0.000 0.915 166 V CB 0.669 32.576 31.823 0.140 0.000 0.988 166 V HN 0.517 nan 8.190 nan 0.000 0.466 167 K N 3.971 124.463 120.400 0.154 0.000 2.371 167 K HA 0.472 4.787 4.320 -0.009 0.000 0.251 167 K C -0.730 175.966 176.600 0.160 0.000 0.934 167 K CA -0.948 55.440 56.287 0.169 0.000 0.798 167 K CB 2.662 35.277 32.500 0.191 0.000 1.204 167 K HN 0.498 nan 8.250 nan 0.000 0.427 168 K N 3.772 124.268 120.400 0.161 0.000 2.268 168 K HA 0.304 4.619 4.320 -0.009 0.000 0.276 168 K C -0.263 176.406 176.600 0.115 0.000 1.080 168 K CA -0.349 56.012 56.287 0.123 0.000 0.910 168 K CB 0.294 32.891 32.500 0.160 0.000 1.163 168 K HN 0.471 nan 8.250 nan 0.000 0.465 169 L N 3.261 124.554 121.223 0.117 0.000 2.436 169 L HA 0.188 4.522 4.340 -0.009 0.000 0.265 169 L C 1.109 178.033 176.870 0.090 0.000 1.168 169 L CA -0.572 54.341 54.840 0.122 0.000 0.815 169 L CB 0.839 43.001 42.059 0.172 0.000 1.109 169 L HN 0.751 nan 8.230 nan 0.000 0.462 170 T N -1.596 113.007 114.554 0.082 0.000 2.766 170 T HA 0.117 4.462 4.350 -0.009 0.000 0.295 170 T C 1.259 176.009 174.700 0.083 0.000 1.024 170 T CA -0.828 61.312 62.100 0.067 0.000 1.018 170 T CB 1.180 70.082 68.868 0.057 0.000 1.002 170 T HN 0.276 nan 8.240 nan 0.000 0.532 171 V N 1.264 121.216 119.914 0.064 0.000 2.332 171 V HA -0.163 3.951 4.120 -0.009 0.000 0.248 171 V C 2.566 178.717 176.094 0.094 0.000 1.055 171 V CA 2.239 64.584 62.300 0.075 0.000 1.038 171 V CB -0.839 31.016 31.823 0.052 0.000 0.651 171 V HN 0.885 nan 8.190 nan 0.000 0.450 172 D N -0.356 120.081 120.400 0.061 0.000 2.097 172 D HA -0.170 4.465 4.640 -0.009 0.000 0.195 172 D C 2.237 178.554 176.300 0.028 0.000 0.989 172 D CA 1.337 55.361 54.000 0.039 0.000 0.827 172 D CB -0.192 40.623 40.800 0.026 0.000 0.966 172 D HN 0.547 nan 8.370 nan 0.000 0.456 173 E N -0.492 119.732 120.200 0.039 0.000 2.085 173 E HA -0.182 4.163 4.350 -0.009 0.000 0.194 173 E C 1.934 178.522 176.600 -0.020 0.000 0.994 173 E CA 0.578 56.986 56.400 0.013 0.000 0.801 173 E CB -0.196 29.530 29.700 0.044 0.000 0.743 173 E HN 0.239 nan 8.360 nan 0.000 0.453 174 F N 0.709 120.618 119.950 -0.068 0.000 2.146 174 F HA -0.199 4.323 4.527 -0.009 0.000 0.298 174 F C 2.102 177.849 175.800 -0.089 0.000 1.096 174 F CA 0.931 58.878 58.000 -0.089 0.000 1.275 174 F CB -0.100 38.851 39.000 -0.081 0.000 1.008 174 F HN -0.187 nan 8.300 nan 0.000 0.480 175 V N 0.257 120.189 119.914 0.030 0.000 2.392 175 V HA -0.311 3.803 4.120 -0.009 0.000 0.249 175 V C 2.316 178.311 176.094 -0.164 0.000 1.059 175 V CA 2.221 64.490 62.300 -0.051 0.000 1.051 175 V CB -0.688 31.135 31.823 -0.001 0.000 0.658 175 V HN 0.328 nan 8.190 nan 0.000 0.455 176 E N 0.264 120.372 120.200 -0.153 0.000 2.072 176 E HA -0.218 4.127 4.350 -0.009 0.000 0.191 176 E C 1.936 178.368 176.600 -0.280 0.000 0.985 176 E CA 1.238 57.535 56.400 -0.172 0.000 0.801 176 E CB -0.456 29.172 29.700 -0.121 0.000 0.750 176 E HN 0.425 nan 8.360 nan 0.000 0.452 177 L N 0.991 121.968 121.223 -0.411 0.000 2.127 177 L HA -0.125 4.209 4.340 -0.009 0.000 0.211 177 L C 2.057 178.591 176.870 -0.560 0.000 1.089 177 L CA 2.069 56.558 54.840 -0.585 0.000 0.757 177 L CB -0.466 41.104 42.059 -0.814 0.000 0.899 177 L HN 0.179 nan 8.230 nan 0.000 0.434 178 E N -0.777 119.109 120.200 -0.523 0.000 2.347 178 E HA -0.166 4.179 4.350 -0.009 0.000 0.196 178 E C 2.001 178.407 176.600 -0.324 0.000 1.008 178 E CA 0.681 56.838 56.400 -0.404 0.000 0.852 178 E CB 0.046 29.562 29.700 -0.306 0.000 0.783 178 E HN 0.473 nan 8.360 nan 0.000 0.505 179 K N -0.822 119.406 120.400 -0.286 0.000 2.211 179 K HA -0.063 4.251 4.320 -0.009 0.000 0.203 179 K C 1.635 178.077 176.600 -0.264 0.000 1.050 179 K CA 1.608 57.750 56.287 -0.241 0.000 0.945 179 K CB 0.154 32.552 32.500 -0.170 0.000 0.732 179 K HN 0.220 nan 8.250 nan 0.000 0.451 180 T N -3.105 111.281 114.554 -0.279 0.000 3.040 180 T HA 0.119 4.464 4.350 -0.009 0.000 0.266 180 T C 0.396 174.936 174.700 -0.267 0.000 1.005 180 T CA -0.433 61.526 62.100 -0.234 0.000 0.906 180 T CB 0.574 69.340 68.868 -0.169 0.000 1.082 180 T HN -0.216 nan 8.240 nan 0.000 0.531 181 T N 2.091 116.414 114.554 -0.385 0.000 2.812 181 T HA 0.551 4.895 4.350 -0.009 0.000 0.282 181 T C -1.721 172.707 174.700 -0.455 0.000 0.990 181 T CA -0.539 61.267 62.100 -0.491 0.000 0.960 181 T CB 1.390 69.751 68.868 -0.844 0.000 0.948 181 T HN 0.291 nan 8.240 nan 0.000 0.438 182 F N 3.817 123.525 119.950 -0.403 0.000 2.371 182 F HA 0.580 5.101 4.527 -0.009 0.000 0.363 182 F C -0.970 174.724 175.800 -0.176 0.000 1.122 182 F CA -1.172 56.698 58.000 -0.218 0.000 1.129 182 F CB 0.265 39.218 39.000 -0.079 0.000 1.173 182 F HN 0.507 nan 8.300 nan 0.000 0.489 183 F N 5.269 125.154 119.950 -0.108 0.000 2.404 183 F HA 0.283 4.805 4.527 -0.009 0.000 0.358 183 F C 0.163 175.998 175.800 0.058 0.000 1.120 183 F CA -0.759 57.261 58.000 0.033 0.000 1.144 183 F CB 1.075 40.070 39.000 -0.008 0.000 1.133 183 F HN 0.301 nan 8.300 nan 0.000 0.495 184 K N 5.456 126.145 120.400 0.481 0.000 2.231 184 K HA 0.210 4.525 4.320 -0.009 0.000 0.275 184 K C 0.286 177.055 176.600 0.281 0.000 1.105 184 K CA -0.028 56.494 56.287 0.391 0.000 0.931 184 K CB 0.199 33.006 32.500 0.513 0.000 1.296 184 K HN 0.598 nan 8.250 nan 0.000 0.446 185 K N 1.459 121.970 120.400 0.185 0.000 3.478 185 K HA -0.434 3.880 4.320 -0.009 0.000 0.200 185 K C 0.725 177.399 176.600 0.123 0.000 0.746 185 K CA 2.528 58.891 56.287 0.127 0.000 0.572 185 K CB -0.955 31.619 32.500 0.123 0.000 0.767 185 K HN 0.874 nan 8.250 nan 0.000 0.790 186 N N 0.580 119.356 118.700 0.126 0.000 2.280 186 N HA 0.250 4.985 4.740 -0.009 0.000 0.192 186 N C -0.353 175.279 175.510 0.203 0.000 1.109 186 N CA 0.295 53.398 53.050 0.089 0.000 0.855 186 N CB 0.795 39.310 38.487 0.046 0.000 0.974 186 N HN 0.402 nan 8.380 nan 0.000 0.482 187 A N 0.262 123.255 122.820 0.289 0.000 2.318 187 A HA 0.707 5.021 4.320 -0.009 0.000 0.324 187 A C 0.325 178.057 177.584 0.247 0.000 1.170 187 A CA -0.733 51.437 52.037 0.222 0.000 0.810 187 A CB 0.890 19.941 19.000 0.084 0.000 1.198 187 A HN 0.267 nan 8.150 nan 0.000 0.484 188 G N 1.065 109.975 108.800 0.183 0.000 2.390 188 G HA2 0.518 4.473 3.960 -0.009 0.000 0.270 188 G HA3 0.518 4.473 3.960 -0.009 0.000 0.270 188 G C -0.580 174.160 174.900 -0.266 0.000 1.211 188 G CA -0.083 44.911 45.100 -0.177 0.000 0.842 188 G HN 0.833 nan 8.290 nan 0.000 0.519 189 H N -0.157 118.882 119.070 -0.051 0.000 2.690 189 H HA 0.279 4.830 4.556 -0.009 0.000 0.368 189 H C -0.068 175.247 175.328 -0.021 0.000 1.150 189 H CA -0.731 55.325 56.048 0.014 0.000 1.174 189 H CB 1.996 31.797 29.762 0.066 0.000 1.684 189 H HN 0.651 nan 8.280 nan 0.000 0.538 190 E N 2.177 122.445 120.200 0.114 0.000 2.708 190 E HA -0.149 4.196 4.350 -0.009 0.000 0.260 190 E C -0.429 176.193 176.600 0.036 0.000 0.937 190 E CA 0.179 56.608 56.400 0.049 0.000 0.953 190 E CB 0.537 30.261 29.700 0.039 0.000 0.915 190 E HN 0.402 nan 8.360 nan 0.000 0.487 191 K N 4.582 124.989 120.400 0.012 0.000 2.250 191 K HA 0.189 4.503 4.320 -0.009 0.000 0.280 191 K C -1.334 175.327 176.600 0.102 0.000 1.098 191 K CA -0.551 55.752 56.287 0.028 0.000 0.916 191 K CB 0.683 33.114 32.500 -0.115 0.000 1.209 191 K HN 0.274 nan 8.250 nan 0.000 0.461 192 V N 5.755 125.719 119.914 0.085 0.000 2.383 192 V HA 0.077 4.191 4.120 -0.009 0.000 0.275 192 V C 0.131 176.305 176.094 0.134 0.000 1.036 192 V CA -0.876 61.469 62.300 0.075 0.000 0.889 192 V CB 1.285 33.088 31.823 -0.034 0.000 0.985 192 V HN 0.613 nan 8.190 nan 0.000 0.459 193 V N 6.631 126.602 119.914 0.095 0.000 2.599 193 V HA 0.229 4.344 4.120 -0.009 0.000 0.300 193 V C 0.506 176.510 176.094 -0.150 0.000 1.034 193 V CA -0.059 62.151 62.300 -0.151 0.000 1.115 193 V CB 0.455 32.175 31.823 -0.172 0.000 0.934 193 V HN 0.925 nan 8.190 nan 0.000 0.485 194 R N 5.181 125.548 120.500 -0.221 0.000 2.265 194 R HA 0.499 4.834 4.340 -0.009 0.000 0.314 194 R C -0.752 175.472 176.300 -0.127 0.000 1.053 194 R CA -0.594 55.418 56.100 -0.146 0.000 0.931 194 R CB 0.739 30.959 30.300 -0.134 0.000 1.024 194 R HN 0.871 nan 8.270 nan 0.000 0.457 195 L N 4.764 125.933 121.223 -0.091 0.000 2.264 195 L HA 0.201 4.535 4.340 -0.009 0.000 0.289 195 L C 0.259 177.092 176.870 -0.061 0.000 1.044 195 L CA -0.890 53.906 54.840 -0.073 0.000 0.807 195 L CB 1.219 43.243 42.059 -0.058 0.000 1.192 195 L HN 0.719 nan 8.230 nan 0.000 0.425 196 D N 3.694 124.060 120.400 -0.057 0.000 2.369 196 D HA -0.042 4.593 4.640 -0.009 0.000 0.241 196 D C 0.903 177.181 176.300 -0.037 0.000 1.271 196 D CA -0.478 53.495 54.000 -0.044 0.000 0.942 196 D CB 0.700 41.475 40.800 -0.041 0.000 1.129 196 D HN 0.459 nan 8.370 nan 0.000 0.476 197 K N -0.165 120.217 120.400 -0.030 0.000 2.515 197 K HA -0.138 4.176 4.320 -0.009 0.000 0.196 197 K C 0.799 177.385 176.600 -0.024 0.000 1.038 197 K CA 0.879 57.151 56.287 -0.026 0.000 0.967 197 K CB -0.158 32.329 32.500 -0.022 0.000 0.780 197 K HN 0.283 nan 8.250 nan 0.000 0.483 198 Q N 0.036 119.821 119.800 -0.026 0.000 2.392 198 Q HA 0.172 4.507 4.340 -0.009 0.000 0.203 198 Q C 1.014 176.999 176.000 -0.025 0.000 0.917 198 Q CA 0.996 56.785 55.803 -0.023 0.000 0.939 198 Q CB 0.500 29.224 28.738 -0.022 0.000 1.063 198 Q HN 0.643 nan 8.270 nan 0.000 0.516 199 G N -0.031 108.751 108.800 -0.029 0.000 2.176 199 G HA2 -0.262 3.692 3.960 -0.009 0.000 0.232 199 G HA3 -0.262 3.692 3.960 -0.009 0.000 0.232 199 G C -0.064 174.816 174.900 -0.035 0.000 0.986 199 G CA -0.009 45.073 45.100 -0.030 0.000 0.643 199 G HN 0.438 nan 8.290 nan 0.000 0.522 200 N N 1.557 120.234 118.700 -0.038 0.000 2.466 200 N HA 0.564 5.299 4.740 -0.009 0.000 0.294 200 N C -2.927 172.548 175.510 -0.059 0.000 1.129 200 N CA -1.800 51.224 53.050 -0.043 0.000 0.931 200 N CB 1.419 39.884 38.487 -0.037 0.000 1.193 200 N HN -0.043 nan 8.380 nan 0.000 0.500 201 P HA -0.029 nan 4.420 nan 0.000 0.260 201 P C -0.519 176.720 177.300 -0.102 0.000 1.207 201 P CA 0.493 63.531 63.100 -0.104 0.000 0.780 201 P CB 0.250 31.886 31.700 -0.107 0.000 0.789 202 M N 3.337 122.871 119.600 -0.110 0.000 2.249 202 M HA 0.037 4.512 4.480 -0.009 0.000 0.340 202 M C 0.807 177.052 176.300 -0.091 0.000 1.166 202 M CA 0.985 56.233 55.300 -0.088 0.000 1.115 202 M CB 0.262 32.814 32.600 -0.080 0.000 1.606 202 M HN 0.165 nan 8.290 nan 0.000 0.448 203 K N 2.177 122.541 120.400 -0.059 0.000 2.244 203 K HA 0.226 4.540 4.320 -0.009 0.000 0.260 203 K C -0.889 175.696 176.600 -0.025 0.000 0.951 203 K CA -0.812 55.448 56.287 -0.045 0.000 0.826 203 K CB 1.291 33.771 32.500 -0.034 0.000 1.108 203 K HN 0.598 nan 8.250 nan 0.000 0.433 204 D N 2.059 122.451 120.400 -0.013 0.000 2.677 204 D HA -0.214 4.421 4.640 -0.009 0.000 0.212 204 D C 0.796 177.094 176.300 -0.003 0.000 1.218 204 D CA 1.030 55.031 54.000 0.001 0.000 0.855 204 D CB 0.813 41.618 40.800 0.010 0.000 1.222 204 D HN 0.434 nan 8.370 nan 0.000 0.540 205 K N 1.627 122.028 120.400 0.001 0.000 2.020 205 K HA -0.202 4.113 4.320 -0.009 0.000 0.212 205 K C 0.967 177.566 176.600 -0.002 0.000 1.050 205 K CA 1.958 58.244 56.287 -0.001 0.000 0.929 205 K CB -0.579 31.921 32.500 0.001 0.000 0.714 205 K HN 0.528 nan 8.250 nan 0.000 0.443 206 N N 0.224 118.924 118.700 -0.000 0.000 2.575 206 N HA 0.182 4.917 4.740 -0.009 0.000 0.275 206 N C 0.610 176.120 175.510 -0.001 0.000 1.202 206 N CA 0.375 53.425 53.050 -0.001 0.000 0.945 206 N CB 0.985 39.471 38.487 -0.001 0.000 1.247 206 N HN 0.493 nan 8.380 nan 0.000 0.510 207 G N 1.609 110.407 108.800 -0.003 0.000 2.729 207 G HA2 -0.370 3.585 3.960 -0.009 0.000 0.216 207 G HA3 -0.370 3.585 3.960 -0.009 0.000 0.216 207 G C 0.080 174.980 174.900 -0.001 0.000 1.252 207 G CA 0.175 45.273 45.100 -0.003 0.000 0.751 207 G HN 0.616 nan 8.290 nan 0.000 0.527 208 K N 2.967 123.371 120.400 0.008 0.000 2.569 208 K HA 0.249 4.563 4.320 -0.009 0.000 0.280 208 K C -2.260 174.351 176.600 0.018 0.000 0.984 208 K CA -0.125 56.175 56.287 0.022 0.000 1.064 208 K CB 0.423 32.941 32.500 0.031 0.000 0.866 208 K HN 0.244 nan 8.250 nan 0.000 0.492 209 P HA -0.012 nan 4.420 nan 0.000 0.275 209 P C -1.135 176.126 177.300 -0.066 0.000 1.228 209 P CA -0.585 62.484 63.100 -0.052 0.000 0.786 209 P CB 1.128 32.798 31.700 -0.050 0.000 0.927 210 V N 2.131 121.917 119.914 -0.215 0.000 2.555 210 V HA 0.604 4.718 4.120 -0.009 0.000 0.302 210 V C -1.378 174.519 176.094 -0.329 0.000 1.038 210 V CA -0.543 61.687 62.300 -0.117 0.000 0.887 210 V CB 0.896 32.698 31.823 -0.034 0.000 0.991 210 V HN 0.345 nan 8.190 nan 0.000 0.434 211 Y N 3.743 124.097 120.300 0.090 0.000 2.730 211 Y HA 0.843 5.388 4.550 -0.009 0.000 0.325 211 Y C 0.337 176.159 175.900 -0.130 0.000 1.132 211 Y CA -0.729 57.390 58.100 0.032 0.000 1.206 211 Y CB 1.802 40.356 38.460 0.157 0.000 1.390 211 Y HN 0.872 nan 8.280 nan 0.000 0.555 212 K N -0.230 120.004 120.400 -0.277 0.000 2.555 212 K HA 0.897 5.211 4.320 -0.009 0.000 0.279 212 K C -1.841 174.143 176.600 -1.027 0.000 0.986 212 K CA -1.241 54.583 56.287 -0.771 0.000 0.880 212 K CB 1.723 34.008 32.500 -0.358 0.000 1.474 212 K HN 0.626 nan 8.250 nan 0.000 0.433 213 A N 0.932 123.082 122.820 -1.116 0.000 2.363 213 A HA 0.599 4.913 4.320 -0.009 0.000 0.270 213 A C 0.424 177.800 177.584 -0.347 0.000 1.121 213 A CA 0.222 51.849 52.037 -0.684 0.000 0.800 213 A CB 0.425 18.972 19.000 -0.754 0.000 1.052 213 A HN 0.832 nan 8.150 nan 0.000 0.493 214 G N 1.470 110.185 108.800 -0.141 0.000 2.829 214 G HA2 0.478 4.433 3.960 -0.009 0.000 0.173 214 G HA3 0.478 4.433 3.960 -0.009 0.000 0.173 214 G C -0.211 174.723 174.900 0.056 0.000 1.476 214 G CA -0.524 44.546 45.100 -0.050 0.000 1.072 214 G HN 0.774 nan 8.290 nan 0.000 0.577 215 K N 0.142 120.599 120.400 0.096 0.000 2.202 215 K HA 0.397 4.711 4.320 -0.009 0.000 0.264 215 K C 0.147 176.871 176.600 0.206 0.000 1.010 215 K CA -0.721 55.661 56.287 0.158 0.000 0.940 215 K CB 0.083 32.627 32.500 0.073 0.000 0.983 215 K HN 0.285 nan 8.250 nan 0.000 0.475 216 L N 2.397 123.715 121.223 0.157 0.000 2.742 216 L HA -0.189 4.146 4.340 -0.009 0.000 0.297 216 L C 0.882 177.738 176.870 -0.023 0.000 1.238 216 L CA 0.341 55.121 54.840 -0.098 0.000 0.895 216 L CB -0.229 41.780 42.059 -0.084 0.000 1.166 216 L HN 0.902 nan 8.230 nan 0.000 0.494 217 N N 1.578 120.262 118.700 -0.027 0.000 2.203 217 N HA 0.115 4.850 4.740 -0.009 0.000 0.207 217 N C 0.916 176.430 175.510 0.006 0.000 1.130 217 N CA 0.394 53.464 53.050 0.034 0.000 0.861 217 N CB 1.179 39.723 38.487 0.096 0.000 1.005 217 N HN 0.807 nan 8.380 nan 0.000 0.507 218 G N -0.834 107.941 108.800 -0.042 0.000 2.213 218 G HA2 -0.249 3.705 3.960 -0.009 0.000 0.236 218 G HA3 -0.249 3.705 3.960 -0.009 0.000 0.236 218 G C -0.587 174.228 174.900 -0.141 0.000 0.991 218 G CA -0.149 44.873 45.100 -0.130 0.000 0.629 218 G HN 0.310 nan 8.290 nan 0.000 0.517 219 W N 0.760 122.060 121.300 -0.000 0.000 2.365 219 W HA 0.761 5.415 4.660 -0.010 0.000 0.316 219 W C 0.513 177.148 176.519 0.192 0.000 1.164 219 W CA -0.770 56.632 57.345 0.095 0.000 1.204 219 W CB 0.914 30.438 29.460 0.105 0.000 1.213 219 W HN 0.081 nan 8.180 nan 0.000 0.539 220 L N 3.238 124.719 121.223 0.430 0.000 2.341 220 L HA 0.780 5.114 4.340 -0.009 0.000 0.267 220 L C -0.633 176.383 176.870 0.243 0.000 1.009 220 L CA -1.375 53.655 54.840 0.318 0.000 0.819 220 L CB 1.659 43.806 42.059 0.146 0.000 1.323 220 L HN 0.129 nan 8.230 nan 0.000 0.425 221 V N 1.011 120.945 119.914 0.033 0.000 2.914 221 V HA 0.328 4.442 4.120 -0.009 0.000 0.314 221 V C -0.510 175.494 176.094 -0.150 0.000 1.084 221 V CA -0.501 61.704 62.300 -0.158 0.000 0.963 221 V CB 2.355 33.846 31.823 -0.554 0.000 1.025 221 V HN 0.859 nan 8.190 nan 0.000 0.432 222 E N 4.124 124.213 120.200 -0.185 0.000 2.366 222 E HA 0.278 4.623 4.350 -0.009 0.000 0.266 222 E C -0.688 175.812 176.600 -0.166 0.000 1.015 222 E CA 0.200 56.491 56.400 -0.181 0.000 0.906 222 E CB 0.472 30.028 29.700 -0.240 0.000 0.979 222 E HN 0.590 nan 8.360 nan 0.000 0.443 223 Q N 3.418 123.150 119.800 -0.114 0.000 2.386 223 Q HA 0.393 4.728 4.340 -0.009 0.000 0.274 223 Q C -0.178 175.791 176.000 -0.052 0.000 1.011 223 Q CA 0.223 55.979 55.803 -0.078 0.000 0.867 223 Q CB 1.585 30.283 28.738 -0.067 0.000 1.409 223 Q HN 0.784 nan 8.270 nan 0.000 0.395 224 G N 1.691 110.480 108.800 -0.018 0.000 2.552 224 G HA2 0.190 4.144 3.960 -0.009 0.000 0.265 224 G HA3 0.190 4.144 3.960 -0.009 0.000 0.265 224 G C 0.301 175.135 174.900 -0.110 0.000 1.234 224 G CA 0.409 45.493 45.100 -0.027 0.000 0.944 224 G HN 1.961 nan 8.290 nan 0.000 0.568 225 G N -3.259 105.423 108.800 -0.197 0.000 2.515 225 G HA2 0.397 4.351 3.960 -0.009 0.000 0.686 225 G HA3 0.397 4.351 3.960 -0.009 0.000 0.686 225 G C -0.279 174.456 174.900 -0.276 0.000 1.274 225 G CA 0.132 45.056 45.100 -0.293 0.000 0.874 225 G HN 1.626 nan 8.290 nan 0.000 0.631 226 Y N 1.016 121.287 120.300 -0.049 0.000 2.426 226 Y HA 0.416 4.961 4.550 -0.009 0.000 0.344 226 Y C -0.920 174.949 175.900 -0.052 0.000 1.256 226 Y CA -0.498 57.589 58.100 -0.021 0.000 1.451 226 Y CB 0.545 38.998 38.460 -0.011 0.000 1.342 226 Y HN 0.459 nan 8.280 nan 0.000 0.600 227 P HA 0.106 nan 4.420 nan 0.000 0.276 227 P C -2.475 174.907 177.300 0.136 0.000 1.230 227 P CA -1.756 61.389 63.100 0.075 0.000 0.776 227 P CB 1.366 33.154 31.700 0.147 0.000 0.888 228 P HA -0.032 nan 4.420 nan 0.000 0.220 228 P C 0.205 177.591 177.300 0.143 0.000 1.148 228 P CA 1.299 64.501 63.100 0.170 0.000 0.803 228 P CB 0.165 31.989 31.700 0.207 0.000 0.782 229 L N -1.815 119.533 121.223 0.208 0.000 2.445 229 L HA 0.749 5.083 4.340 -0.009 0.000 0.262 229 L C -1.724 175.347 176.870 0.336 0.000 0.974 229 L CA -1.047 53.881 54.840 0.147 0.000 0.822 229 L CB 1.935 43.902 42.059 -0.155 0.000 1.339 229 L HN -0.210 nan 8.230 nan 0.000 0.409 230 A N 3.248 126.223 122.820 0.257 0.000 2.517 230 A HA 0.792 5.106 4.320 -0.009 0.000 0.297 230 A C -1.945 175.686 177.584 0.078 0.000 1.050 230 A CA -0.317 51.855 52.037 0.225 0.000 0.694 230 A CB 0.963 20.066 19.000 0.172 0.000 1.277 230 A HN 0.415 nan 8.150 nan 0.000 0.400 231 F N 1.127 120.830 119.950 -0.410 0.000 2.458 231 F HA 0.782 5.302 4.527 -0.012 0.000 0.336 231 F C 0.871 175.925 175.800 -1.244 0.000 1.114 231 F CA 0.084 57.581 58.000 -0.838 0.000 0.987 231 F CB 2.429 40.903 39.000 -0.876 0.000 1.130 231 F HN 0.964 nan 8.300 nan 0.000 0.458 232 G N 1.953 109.965 108.800 -1.313 0.000 2.606 232 G HA2 0.613 4.567 3.960 -0.009 0.000 0.300 232 G HA3 0.613 4.567 3.960 -0.009 0.000 0.300 232 G C -2.213 172.181 174.900 -0.844 0.000 1.360 232 G CA -0.705 43.829 45.100 -0.943 0.000 0.783 232 G HN 0.281 nan 8.290 nan 0.000 0.484 233 F N 0.132 120.159 119.950 0.129 0.000 2.540 233 F HA 0.788 5.310 4.527 -0.008 0.000 0.317 233 F C 0.431 176.456 175.800 0.374 0.000 1.104 233 F CA -0.724 57.462 58.000 0.311 0.000 0.913 233 F CB 2.840 42.047 39.000 0.347 0.000 1.170 233 F HN 0.513 nan 8.300 nan 0.000 0.450 234 S N 0.898 116.925 115.700 0.545 0.000 2.548 234 S HA 0.511 4.976 4.470 -0.009 0.000 0.278 234 S C -0.003 174.702 174.600 0.175 0.000 1.150 234 S CA -0.080 58.295 58.200 0.290 0.000 0.907 234 S CB 1.394 64.696 63.200 0.170 0.000 1.108 234 S HN 1.405 nan 8.310 nan 0.000 0.459 235 G N 2.134 110.985 108.800 0.086 0.000 2.283 235 G HA2 0.036 3.991 3.960 -0.009 0.000 0.280 235 G HA3 0.036 3.991 3.960 -0.009 0.000 0.280 235 G C 1.356 176.290 174.900 0.057 0.000 1.029 235 G CA 1.073 46.196 45.100 0.039 0.000 0.840 235 G HN 2.261 nan 8.290 nan 0.000 0.505 236 G N -2.253 106.588 108.800 0.067 0.000 2.143 236 G HA2 -0.142 3.813 3.960 -0.009 0.000 0.248 236 G HA3 -0.142 3.813 3.960 -0.009 0.000 0.248 236 G C 0.177 175.236 174.900 0.265 0.000 0.991 236 G CA 0.687 45.848 45.100 0.101 0.000 0.689 236 G HN 1.467 nan 8.290 nan 0.000 0.522 237 L N -0.586 120.839 121.223 0.338 0.000 2.401 237 L HA 0.708 5.043 4.340 -0.009 0.000 0.266 237 L C 0.162 177.384 176.870 0.586 0.000 0.991 237 L CA -1.501 53.568 54.840 0.382 0.000 0.818 237 L CB 1.669 43.855 42.059 0.212 0.000 1.321 237 L HN 0.077 nan 8.230 nan 0.000 0.413 238 F N 3.672 123.876 119.950 0.424 0.000 2.429 238 F HA 0.469 4.990 4.527 -0.010 0.000 0.348 238 F C -0.583 175.272 175.800 0.090 0.000 1.109 238 F CA -0.607 57.502 58.000 0.182 0.000 1.232 238 F CB 0.322 39.510 39.000 0.314 0.000 1.157 238 F HN 0.306 nan 8.300 nan 0.000 0.564 239 Y N 3.877 123.694 120.300 -0.805 0.000 2.597 239 Y HA 0.746 5.289 4.550 -0.010 0.000 0.340 239 Y C -1.775 173.505 175.900 -1.033 0.000 1.097 239 Y CA -2.074 55.538 58.100 -0.815 0.000 1.037 239 Y CB 0.885 39.113 38.460 -0.387 0.000 1.305 239 Y HN 0.455 nan 8.280 nan 0.000 0.463 240 I N 3.003 123.142 120.570 -0.719 0.000 2.389 240 I HA 0.417 4.581 4.170 -0.009 0.000 0.288 240 I C -0.768 175.221 176.117 -0.214 0.000 0.999 240 I CA -0.798 60.085 61.300 -0.695 0.000 1.129 240 I CB 1.860 39.357 38.000 -0.839 0.000 1.288 240 I HN 0.628 nan 8.210 nan 0.000 0.444 241 K N 5.670 126.034 120.400 -0.061 0.000 2.345 241 K HA 0.825 5.139 4.320 -0.009 0.000 0.255 241 K C -1.275 175.302 176.600 -0.039 0.000 0.934 241 K CA -0.469 55.817 56.287 -0.001 0.000 0.801 241 K CB 1.989 34.536 32.500 0.079 0.000 1.137 241 K HN 0.704 nan 8.250 nan 0.000 0.424 242 A N 3.932 126.711 122.820 -0.068 0.000 2.337 242 A HA 0.571 4.886 4.320 -0.009 0.000 0.329 242 A C -1.091 176.475 177.584 -0.030 0.000 1.146 242 A CA -0.870 51.130 52.037 -0.061 0.000 0.800 242 A CB 0.861 19.799 19.000 -0.102 0.000 1.220 242 A HN 0.814 nan 8.150 nan 0.000 0.472 243 N N 0.271 118.982 118.700 0.019 0.000 2.240 243 N HA 0.616 5.351 4.740 -0.009 0.000 0.302 243 N C -1.280 174.297 175.510 0.112 0.000 1.106 243 N CA -0.311 52.764 53.050 0.041 0.000 0.778 243 N CB 2.102 40.625 38.487 0.060 0.000 1.431 243 N HN 0.562 nan 8.380 nan 0.000 0.479 244 S N 0.363 116.143 115.700 0.133 0.000 2.538 244 S HA 0.378 4.842 4.470 -0.009 0.000 0.288 244 S C -1.894 172.823 174.600 0.196 0.000 1.108 244 S CA -0.650 57.685 58.200 0.225 0.000 0.971 244 S CB 1.052 64.406 63.200 0.257 0.000 1.041 244 S HN 0.476 nan 8.310 nan 0.000 0.483 245 D N 2.352 122.840 120.400 0.146 0.000 2.542 245 D HA 0.322 4.956 4.640 -0.009 0.000 0.252 245 D C 0.662 176.947 176.300 -0.025 0.000 1.222 245 D CA -0.593 53.456 54.000 0.082 0.000 0.895 245 D CB 1.106 41.919 40.800 0.022 0.000 1.207 245 D HN 0.705 nan 8.370 nan 0.000 0.558 246 R N 2.720 123.321 120.500 0.167 0.000 2.362 246 R HA 0.247 4.581 4.340 -0.009 0.000 0.227 246 R C 0.426 176.808 176.300 0.136 0.000 0.905 246 R CA -0.445 55.771 56.100 0.193 0.000 1.067 246 R CB 0.368 30.954 30.300 0.476 0.000 1.078 246 R HN 0.028 nan 8.270 nan 0.000 0.516 247 K N 1.423 121.817 120.400 -0.011 0.000 2.448 247 K HA -0.125 4.190 4.320 -0.009 0.000 0.278 247 K C 0.208 176.787 176.600 -0.034 0.000 1.009 247 K CA -0.185 55.942 56.287 -0.266 0.000 0.995 247 K CB 0.403 32.576 32.500 -0.545 0.000 0.917 247 K HN 0.324 nan 8.250 nan 0.000 0.481 248 W N 4.910 126.090 121.300 -0.201 0.000 2.378 248 W HA -0.137 4.517 4.660 -0.010 0.000 0.313 248 W C 0.098 176.538 176.519 -0.133 0.000 1.197 248 W CA 0.304 57.571 57.345 -0.130 0.000 1.304 248 W CB 0.230 29.640 29.460 -0.082 0.000 1.148 248 W HN 0.351 nan 8.180 nan 0.000 0.494 249 L N 2.811 123.951 121.223 -0.138 0.000 2.262 249 L HA 0.288 4.623 4.340 -0.009 0.000 0.288 249 L C 0.133 176.891 176.870 -0.187 0.000 1.035 249 L CA 0.155 54.852 54.840 -0.239 0.000 0.820 249 L CB 0.918 42.884 42.059 -0.154 0.000 1.204 249 L HN -0.263 nan 8.230 nan 0.000 0.424 250 T N 3.305 117.745 114.554 -0.189 0.000 2.933 250 T HA -0.031 4.313 4.350 -0.009 0.000 0.306 250 T C -0.181 174.456 174.700 -0.104 0.000 1.045 250 T CA 0.323 62.337 62.100 -0.144 0.000 1.143 250 T CB -0.026 68.761 68.868 -0.135 0.000 1.003 250 T HN 0.580 nan 8.240 nan 0.000 0.540 251 D N 2.103 122.456 120.400 -0.078 0.000 2.396 251 D HA 0.147 4.781 4.640 -0.009 0.000 0.225 251 D C 0.938 177.220 176.300 -0.031 0.000 1.121 251 D CA -0.646 53.335 54.000 -0.032 0.000 0.853 251 D CB 1.017 41.820 40.800 0.005 0.000 1.043 251 D HN 0.531 nan 8.370 nan 0.000 0.500 252 K N 2.912 123.294 120.400 -0.030 0.000 2.283 252 K HA -0.086 4.228 4.320 -0.009 0.000 0.202 252 K C 0.330 176.879 176.600 -0.084 0.000 1.048 252 K CA 1.056 57.301 56.287 -0.069 0.000 0.948 252 K CB 0.293 32.798 32.500 0.008 0.000 0.742 252 K HN 0.257 nan 8.250 nan 0.000 0.458 253 D N 0.847 121.261 120.400 0.023 0.000 2.349 253 D HA -0.070 4.564 4.640 -0.009 0.000 0.215 253 D C -0.282 176.043 176.300 0.041 0.000 1.016 253 D CA 0.463 54.513 54.000 0.084 0.000 0.870 253 D CB 0.032 40.919 40.800 0.145 0.000 0.917 253 D HN 0.275 nan 8.370 nan 0.000 0.524 254 D N 1.728 122.142 120.400 0.024 0.000 2.435 254 D HA -0.013 4.621 4.640 -0.009 0.000 0.230 254 D C -0.120 176.220 176.300 0.067 0.000 1.215 254 D CA -0.316 53.720 54.000 0.061 0.000 0.947 254 D CB 0.204 41.063 40.800 0.099 0.000 1.048 254 D HN -0.197 nan 8.370 nan 0.000 0.512 255 R N 2.883 123.419 120.500 0.060 0.000 2.340 255 R HA 0.329 4.663 4.340 -0.009 0.000 0.300 255 R C -0.456 175.902 176.300 0.097 0.000 1.069 255 R CA -0.431 55.733 56.100 0.108 0.000 0.984 255 R CB 1.133 31.470 30.300 0.061 0.000 1.003 255 R HN 0.394 nan 8.270 nan 0.000 0.459 256 C N 4.105 123.463 119.300 0.098 0.000 3.171 256 C HA 0.324 4.779 4.460 -0.009 0.000 0.336 256 C C -1.301 173.531 174.990 -0.263 0.000 1.035 256 C CA -0.699 58.301 59.018 -0.030 0.000 1.361 256 C CB -0.409 27.347 27.740 0.027 0.000 1.804 256 C HN 0.828 nan 8.230 nan 0.000 0.535 257 N N 3.190 121.711 118.700 -0.297 0.000 2.581 257 N HA 0.544 5.279 4.740 -0.009 0.000 0.279 257 N C -0.330 175.008 175.510 -0.287 0.000 1.124 257 N CA 0.074 52.830 53.050 -0.490 0.000 0.833 257 N CB 1.791 39.922 38.487 -0.594 0.000 1.338 257 N HN 0.852 nan 8.380 nan 0.000 0.533 258 A N 3.105 125.771 122.820 -0.256 0.000 2.524 258 A HA 0.138 4.453 4.320 -0.009 0.000 0.250 258 A C 0.520 177.960 177.584 -0.241 0.000 1.078 258 A CA -0.248 51.666 52.037 -0.205 0.000 0.761 258 A CB -0.094 18.800 19.000 -0.177 0.000 1.012 258 A HN 0.704 nan 8.150 nan 0.000 0.500 259 N N 3.540 122.124 118.700 -0.193 0.000 2.420 259 N HA 0.126 4.861 4.740 -0.009 0.000 0.262 259 N C -1.889 173.494 175.510 -0.212 0.000 1.144 259 N CA -1.673 51.255 53.050 -0.202 0.000 0.952 259 N CB 1.152 39.560 38.487 -0.132 0.000 1.081 259 N HN 0.208 nan 8.380 nan 0.000 0.480 260 P HA -0.063 nan 4.420 nan 0.000 0.215 260 P C 1.104 178.321 177.300 -0.138 0.000 1.153 260 P CA 1.195 64.144 63.100 -0.253 0.000 0.853 260 P CB 0.092 31.580 31.700 -0.352 0.000 0.788 261 G N -0.521 108.212 108.800 -0.111 0.000 2.448 261 G HA2 -0.182 3.772 3.960 -0.009 0.000 0.218 261 G HA3 -0.182 3.772 3.960 -0.009 0.000 0.218 261 G C 1.415 176.279 174.900 -0.060 0.000 1.135 261 G CA 0.530 45.593 45.100 -0.062 0.000 0.784 261 G HN 0.286 nan 8.290 nan 0.000 0.543 262 K N -0.365 119.991 120.400 -0.074 0.000 2.361 262 K HA 0.119 4.434 4.320 -0.009 0.000 0.194 262 K C -0.026 176.535 176.600 -0.066 0.000 1.032 262 K CA 0.223 56.473 56.287 -0.061 0.000 1.048 262 K CB 0.684 33.148 32.500 -0.060 0.000 0.842 262 K HN 0.094 nan 8.250 nan 0.000 0.526 263 T N 3.260 117.764 114.554 -0.084 0.000 2.771 263 T HA 0.299 4.644 4.350 -0.009 0.000 0.281 263 T C -2.627 172.027 174.700 -0.077 0.000 0.982 263 T CA -1.852 60.199 62.100 -0.082 0.000 0.978 263 T CB 1.802 70.608 68.868 -0.103 0.000 0.930 263 T HN -0.128 nan 8.240 nan 0.000 0.447 264 P HA 0.192 nan 4.420 nan 0.000 0.272 264 P C -0.278 176.984 177.300 -0.063 0.000 1.230 264 P CA -0.588 62.477 63.100 -0.057 0.000 0.788 264 P CB 0.420 32.094 31.700 -0.043 0.000 0.949 265 V N 4.255 124.133 119.914 -0.059 0.000 2.655 265 V HA -0.024 4.091 4.120 -0.009 0.000 0.300 265 V C 1.137 177.206 176.094 -0.042 0.000 1.044 265 V CA 0.531 62.798 62.300 -0.055 0.000 1.095 265 V CB -0.418 31.379 31.823 -0.043 0.000 0.952 265 V HN 0.614 nan 8.190 nan 0.000 0.485 266 M N 2.601 122.174 119.600 -0.045 0.000 2.818 266 M HA -0.147 4.327 4.480 -0.009 0.000 0.204 266 M C -0.109 176.168 176.300 -0.039 0.000 0.552 266 M CA 1.024 56.300 55.300 -0.041 0.000 0.687 266 M CB -1.640 30.941 32.600 -0.032 0.000 2.512 266 M HN 0.668 nan 8.290 nan 0.000 0.563 267 K N -0.068 120.305 120.400 -0.044 0.000 2.530 267 K HA 0.596 4.911 4.320 -0.009 0.000 0.230 267 K C -2.478 174.094 176.600 -0.046 0.000 1.002 267 K CA -1.374 54.889 56.287 -0.040 0.000 1.014 267 K CB 1.283 33.759 32.500 -0.039 0.000 1.286 267 K HN 0.034 nan 8.250 nan 0.000 0.480 268 P HA 0.025 nan 4.420 nan 0.000 0.268 268 P C -0.249 177.024 177.300 -0.044 0.000 1.204 268 P CA -0.594 62.480 63.100 -0.043 0.000 0.768 268 P CB 0.436 32.118 31.700 -0.030 0.000 0.842 269 L N 4.291 125.480 121.223 -0.056 0.000 2.367 269 L HA 0.432 4.767 4.340 -0.009 0.000 0.275 269 L C 0.122 176.969 176.870 -0.037 0.000 1.129 269 L CA 0.702 55.510 54.840 -0.053 0.000 0.839 269 L CB 0.188 42.202 42.059 -0.075 0.000 1.133 269 L HN 0.513 nan 8.230 nan 0.000 0.453 270 T N 1.317 115.856 114.554 -0.024 0.000 2.907 270 T HA 0.831 5.175 4.350 -0.009 0.000 0.292 270 T C -0.122 174.576 174.700 -0.002 0.000 1.043 270 T CA -0.150 61.945 62.100 -0.008 0.000 1.003 270 T CB 1.533 70.396 68.868 -0.009 0.000 1.084 270 T HN 0.812 nan 8.240 nan 0.000 0.483 271 S N 0.810 116.519 115.700 0.014 0.000 2.837 271 S HA 0.472 4.937 4.470 -0.009 0.000 0.314 271 S C 1.093 175.681 174.600 -0.021 0.000 1.098 271 S CA -0.667 57.542 58.200 0.015 0.000 0.903 271 S CB 1.144 64.378 63.200 0.056 0.000 1.310 271 S HN 0.881 nan 8.310 nan 0.000 0.581 272 E N -0.265 119.898 120.200 -0.063 0.000 2.058 272 E HA -0.171 4.173 4.350 -0.009 0.000 0.194 272 E C 1.041 177.444 176.600 -0.329 0.000 0.997 272 E CA 1.722 57.965 56.400 -0.262 0.000 0.801 272 E CB -0.206 29.272 29.700 -0.370 0.000 0.746 272 E HN 0.748 nan 8.360 nan 0.000 0.450 273 Y N -0.807 119.526 120.300 0.055 0.000 2.430 273 Y HA 0.277 4.821 4.550 -0.010 0.000 0.248 273 Y C 0.433 176.383 175.900 0.083 0.000 1.108 273 Y CA -0.321 57.822 58.100 0.073 0.000 1.264 273 Y CB 0.935 39.437 38.460 0.069 0.000 1.172 273 Y HN -0.239 nan 8.280 nan 0.000 0.520 274 K N 0.564 121.084 120.400 0.200 0.000 2.238 274 K HA 0.822 5.136 4.320 -0.009 0.000 0.239 274 K C -1.013 175.642 176.600 0.092 0.000 0.987 274 K CA -0.948 55.431 56.287 0.153 0.000 0.857 274 K CB 2.046 34.635 32.500 0.148 0.000 1.154 274 K HN -0.080 nan 8.250 nan 0.000 0.439 275 A N 0.598 123.463 122.820 0.076 0.000 2.455 275 A HA 0.532 4.847 4.320 -0.009 0.000 0.300 275 A C -1.335 176.246 177.584 -0.004 0.000 1.040 275 A CA -0.594 51.461 52.037 0.030 0.000 0.697 275 A CB 1.890 20.913 19.000 0.040 0.000 1.265 275 A HN 0.425 nan 8.150 nan 0.000 0.407 276 S N 0.941 116.609 115.700 -0.052 0.000 2.605 276 S HA 0.744 5.208 4.470 -0.009 0.000 0.308 276 S C -0.738 173.806 174.600 -0.092 0.000 1.113 276 S CA -0.203 57.938 58.200 -0.098 0.000 1.049 276 S CB 0.938 64.029 63.200 -0.181 0.000 1.001 276 S HN 0.798 nan 8.310 nan 0.000 0.480 277 T N 5.623 120.127 114.554 -0.083 0.000 2.812 277 T HA 0.451 4.795 4.350 -0.009 0.000 0.282 277 T C -0.475 174.170 174.700 -0.092 0.000 0.990 277 T CA -0.576 61.476 62.100 -0.080 0.000 0.960 277 T CB 0.736 69.566 68.868 -0.063 0.000 0.948 277 T HN 0.520 nan 8.240 nan 0.000 0.438 278 I N 3.256 123.768 120.570 -0.097 0.000 2.322 278 I HA 0.260 4.424 4.170 -0.009 0.000 0.292 278 I C 1.344 177.411 176.117 -0.082 0.000 1.060 278 I CA -0.455 60.785 61.300 -0.100 0.000 1.309 278 I CB 0.243 38.172 38.000 -0.117 0.000 1.415 278 I HN 0.836 nan 8.210 nan 0.000 0.492 279 A N 6.510 129.279 122.820 -0.085 0.000 2.123 279 A HA -0.006 4.308 4.320 -0.009 0.000 0.214 279 A C 0.383 177.984 177.584 0.028 0.000 1.152 279 A CA 0.845 52.848 52.037 -0.057 0.000 0.728 279 A CB 0.106 19.045 19.000 -0.101 0.000 0.814 279 A HN 0.641 nan 8.150 nan 0.000 0.464 280 Y N -0.649 119.541 120.300 -0.184 0.000 2.522 280 Y HA 0.436 4.981 4.550 -0.009 0.000 0.326 280 Y C -1.424 174.353 175.900 -0.205 0.000 1.198 280 Y CA -1.382 56.619 58.100 -0.165 0.000 1.112 280 Y CB 0.883 39.230 38.460 -0.187 0.000 1.342 280 Y HN 0.268 nan 8.280 nan 0.000 0.460 281 K N 4.661 124.576 120.400 -0.808 0.000 2.532 281 K HA 0.839 5.153 4.320 -0.009 0.000 0.265 281 K C -2.536 173.670 176.600 -0.657 0.000 0.948 281 K CA -1.176 54.754 56.287 -0.595 0.000 0.842 281 K CB 3.115 35.471 32.500 -0.241 0.000 1.392 281 K HN 0.591 nan 8.250 nan 0.000 0.436 282 L N 1.023 122.139 121.223 -0.178 0.000 2.526 282 L HA 0.469 4.803 4.340 -0.009 0.000 0.263 282 L C -2.976 174.040 176.870 0.243 0.000 0.943 282 L CA -1.348 53.538 54.840 0.077 0.000 0.859 282 L CB 2.412 44.676 42.059 0.342 0.000 1.313 282 L HN 0.528 nan 8.230 nan 0.000 0.406 283 P HA 0.064 nan 4.420 nan 0.000 0.265 283 P C 0.426 177.917 177.300 0.319 0.000 1.193 283 P CA 0.197 63.432 63.100 0.225 0.000 0.765 283 P CB 0.236 32.026 31.700 0.151 0.000 0.823 284 F N 4.393 124.460 119.950 0.195 0.000 2.147 284 F HA -0.325 4.196 4.527 -0.009 0.000 0.301 284 F C 2.040 177.912 175.800 0.119 0.000 1.084 284 F CA 2.208 60.306 58.000 0.163 0.000 1.268 284 F CB -0.336 38.690 39.000 0.044 0.000 1.009 284 F HN 0.361 nan 8.300 nan 0.000 0.486 285 A N -0.606 122.384 122.820 0.283 0.000 2.015 285 A HA -0.159 4.155 4.320 -0.009 0.000 0.219 285 A C 1.739 179.361 177.584 0.064 0.000 1.163 285 A CA 1.791 53.925 52.037 0.162 0.000 0.646 285 A CB -0.662 18.425 19.000 0.144 0.000 0.806 285 A HN 0.449 nan 8.150 nan 0.000 0.448 286 D N -1.765 118.691 120.400 0.094 0.000 2.349 286 D HA 0.101 4.735 4.640 -0.009 0.000 0.215 286 D C 0.022 176.342 176.300 0.032 0.000 1.016 286 D CA -0.014 54.026 54.000 0.066 0.000 0.870 286 D CB -0.099 40.764 40.800 0.106 0.000 0.917 286 D HN 0.431 nan 8.370 nan 0.000 0.524 287 F N 2.259 122.120 119.950 -0.148 0.000 2.495 287 F HA 0.218 4.739 4.527 -0.010 0.000 0.365 287 F C -2.018 173.560 175.800 -0.371 0.000 1.090 287 F CA -2.125 55.731 58.000 -0.240 0.000 1.235 287 F CB 0.822 39.664 39.000 -0.263 0.000 1.119 287 F HN -0.266 nan 8.300 nan 0.000 0.562 288 P HA 0.076 nan 4.420 nan 0.000 0.268 288 P C -1.217 175.853 177.300 -0.383 0.000 1.204 288 P CA -0.007 62.758 63.100 -0.559 0.000 0.768 288 P CB 0.587 31.713 31.700 -0.958 0.000 0.842 289 K N 1.972 122.190 120.400 -0.304 0.000 2.221 289 K HA 0.262 4.576 4.320 -0.009 0.000 0.243 289 K C 0.149 176.498 176.600 -0.419 0.000 0.968 289 K CA -0.596 55.497 56.287 -0.323 0.000 0.846 289 K CB 0.496 32.864 32.500 -0.221 0.000 1.141 289 K HN 0.437 nan 8.250 nan 0.000 0.434 290 D N -0.307 119.705 120.400 -0.647 0.000 2.772 290 D HA -0.182 4.453 4.640 -0.009 0.000 0.233 290 D C -0.066 175.843 176.300 -0.652 0.000 1.143 290 D CA 0.958 54.519 54.000 -0.732 0.000 0.700 290 D CB -1.593 39.085 40.800 -0.203 0.000 1.076 290 D HN 0.663 nan 8.370 nan 0.000 0.430 291 C N -3.646 115.134 119.300 -0.867 0.000 3.288 291 C HA 0.702 5.157 4.460 -0.009 0.000 0.318 291 C C -0.551 174.218 174.990 -0.369 0.000 1.356 291 C CA -1.548 57.259 59.018 -0.351 0.000 1.359 291 C CB 0.946 28.616 27.740 -0.116 0.000 1.688 291 C HN 0.210 nan 8.230 nan 0.000 0.467 292 W N 1.525 122.929 121.300 0.173 0.000 2.322 292 W HA 0.674 5.327 4.660 -0.011 0.000 0.307 292 W C -0.183 176.354 176.519 0.030 0.000 1.220 292 W CA -0.338 57.122 57.345 0.191 0.000 1.210 292 W CB 0.936 30.632 29.460 0.394 0.000 1.223 292 W HN 0.498 nan 8.180 nan 0.000 0.511 293 I N 3.480 124.112 120.570 0.103 0.000 2.404 293 I HA 0.307 4.471 4.170 -0.009 0.000 0.293 293 I C 0.035 176.020 176.117 -0.221 0.000 0.992 293 I CA -0.546 60.661 61.300 -0.155 0.000 1.149 293 I CB 1.661 39.363 38.000 -0.497 0.000 1.315 293 I HN 0.165 nan 8.210 nan 0.000 0.446 294 T N 6.117 120.521 114.554 -0.249 0.000 2.770 294 T HA 0.520 4.864 4.350 -0.009 0.000 0.283 294 T C -0.554 173.918 174.700 -0.381 0.000 0.988 294 T CA -0.293 61.669 62.100 -0.230 0.000 0.957 294 T CB 0.355 69.228 68.868 0.009 0.000 0.930 294 T HN 0.114 nan 8.240 nan 0.000 0.443 295 F N 2.521 122.331 119.950 -0.233 0.000 2.420 295 F HA 0.509 5.029 4.527 -0.012 0.000 0.342 295 F C 1.099 176.882 175.800 -0.030 0.000 1.113 295 F CA -1.030 56.897 58.000 -0.122 0.000 1.059 295 F CB 1.326 40.167 39.000 -0.266 0.000 1.128 295 F HN 0.171 nan 8.300 nan 0.000 0.475 296 R N 2.790 123.448 120.500 0.264 0.000 2.310 296 R HA 0.607 4.942 4.340 -0.009 0.000 0.324 296 R C -1.544 174.930 176.300 0.290 0.000 0.955 296 R CA -0.774 55.461 56.100 0.226 0.000 0.830 296 R CB 1.978 32.353 30.300 0.125 0.000 1.154 296 R HN 0.367 nan 8.270 nan 0.000 0.458 297 V N 3.254 123.375 119.914 0.345 0.000 2.409 297 V HA 0.181 4.295 4.120 -0.009 0.000 0.291 297 V C -0.596 175.670 176.094 0.286 0.000 1.020 297 V CA -0.862 61.635 62.300 0.328 0.000 0.848 297 V CB 1.320 33.380 31.823 0.395 0.000 0.990 297 V HN 0.682 nan 8.190 nan 0.000 0.430 298 H N 5.146 124.281 119.070 0.109 0.000 2.467 298 H HA 0.704 5.260 4.556 -0.002 0.000 0.326 298 H C -0.836 174.451 175.328 -0.069 0.000 1.094 298 H CA -0.419 55.656 56.048 0.044 0.000 1.253 298 H CB 1.113 30.884 29.762 0.015 0.000 1.439 298 H HN 0.591 nan 8.280 nan 0.000 0.479 299 I N 4.613 124.752 120.570 -0.718 0.000 2.418 299 I HA 0.172 4.336 4.170 -0.009 0.000 0.287 299 I C -0.781 174.878 176.117 -0.764 0.000 1.008 299 I CA -0.880 59.961 61.300 -0.764 0.000 1.104 299 I CB 1.805 39.153 38.000 -1.086 0.000 1.264 299 I HN 0.580 nan 8.210 nan 0.000 0.438 300 D N 6.320 126.454 120.400 -0.444 0.000 2.428 300 D HA 0.164 4.799 4.640 -0.009 0.000 0.221 300 D C -0.667 175.501 176.300 -0.219 0.000 1.123 300 D CA -0.192 53.695 54.000 -0.188 0.000 0.869 300 D CB 0.705 41.504 40.800 -0.002 0.000 1.032 300 D HN 0.230 nan 8.370 nan 0.000 0.506 301 W N 1.537 122.831 121.300 -0.010 0.000 2.193 301 W HA 0.032 4.690 4.660 -0.003 0.000 0.338 301 W C 1.299 177.823 176.519 0.009 0.000 1.310 301 W CA -0.169 57.176 57.345 -0.001 0.000 1.243 301 W CB 0.257 29.800 29.460 0.139 0.000 1.165 301 W HN 0.080 nan 8.180 nan 0.000 0.566 302 T N 2.550 117.231 114.554 0.211 0.000 2.946 302 T HA 0.122 4.466 4.350 -0.009 0.000 0.311 302 T C -0.073 174.559 174.700 -0.113 0.000 1.063 302 T CA -0.340 61.718 62.100 -0.071 0.000 1.139 302 T CB 0.253 68.962 68.868 -0.265 0.000 0.994 302 T HN 0.132 nan 8.240 nan 0.000 0.547 303 V N 4.339 124.128 119.914 -0.209 0.000 2.394 303 V HA 0.393 4.508 4.120 -0.009 0.000 0.282 303 V C -0.670 175.276 176.094 -0.247 0.000 1.031 303 V CA -0.737 61.508 62.300 -0.092 0.000 0.881 303 V CB 0.279 32.102 31.823 -0.001 0.000 0.982 303 V HN 0.734 nan 8.190 nan 0.000 0.451 304 Y N 1.617 121.988 120.300 0.117 0.000 2.567 304 Y HA 0.619 5.166 4.550 -0.005 0.000 0.333 304 Y C 1.298 177.234 175.900 0.060 0.000 1.106 304 Y CA -0.612 57.551 58.100 0.104 0.000 1.157 304 Y CB 1.661 40.206 38.460 0.142 0.000 1.277 304 Y HN 0.602 nan 8.280 nan 0.000 0.490 305 G N 0.751 109.671 108.800 0.200 0.000 3.448 305 G HA2 0.275 4.230 3.960 -0.009 0.000 0.261 305 G HA3 0.275 4.230 3.960 -0.009 0.000 0.261 305 G C 0.173 175.038 174.900 -0.059 0.000 1.173 305 G CA -0.121 45.013 45.100 0.056 0.000 0.835 305 G HN 0.711 nan 8.290 nan 0.000 0.534 306 K N -0.941 119.421 120.400 -0.063 0.000 1.751 306 K HA -0.312 4.002 4.320 -0.009 0.000 0.134 306 K C 1.433 177.568 176.600 -0.776 0.000 1.167 306 K CA 1.856 57.840 56.287 -0.505 0.000 0.330 306 K CB -0.771 31.345 32.500 -0.640 0.000 0.663 306 K HN 0.197 nan 8.250 nan 0.000 0.817 307 E N 0.526 120.048 120.200 -1.130 0.000 2.209 307 E HA -0.126 4.219 4.350 -0.009 0.000 0.196 307 E C 1.754 178.163 176.600 -0.319 0.000 0.993 307 E CA 1.444 57.350 56.400 -0.824 0.000 0.819 307 E CB -0.102 29.237 29.700 -0.602 0.000 0.745 307 E HN 0.498 nan 8.360 nan 0.000 0.477 308 A N 0.534 123.223 122.820 -0.218 0.000 2.119 308 A HA -0.131 4.183 4.320 -0.009 0.000 0.217 308 A C 0.497 178.091 177.584 0.017 0.000 1.153 308 A CA 0.851 52.845 52.037 -0.071 0.000 0.692 308 A CB -0.254 18.716 19.000 -0.050 0.000 0.799 308 A HN 0.270 nan 8.150 nan 0.000 0.458 309 E N -0.311 119.910 120.200 0.035 0.000 2.637 309 E HA -0.166 4.179 4.350 -0.009 0.000 0.265 309 E C -0.060 176.665 176.600 0.209 0.000 1.073 309 E CA 0.565 57.062 56.400 0.162 0.000 0.778 309 E CB -2.489 27.334 29.700 0.206 0.000 1.362 309 E HN 0.816 nan 8.360 nan 0.000 0.413 310 T N -1.955 112.696 114.554 0.161 0.000 2.934 310 T HA 0.593 4.937 4.350 -0.009 0.000 0.283 310 T C 0.474 175.274 174.700 0.166 0.000 1.005 310 T CA -1.013 61.170 62.100 0.139 0.000 1.041 310 T CB 1.605 70.516 68.868 0.071 0.000 1.042 310 T HN 0.061 nan 8.240 nan 0.000 0.505 311 I N 3.435 124.061 120.570 0.095 0.000 2.308 311 I HA 0.101 4.265 4.170 -0.009 0.000 0.293 311 I C 1.356 177.455 176.117 -0.031 0.000 1.078 311 I CA -0.349 60.939 61.300 -0.020 0.000 1.292 311 I CB 0.480 38.458 38.000 -0.037 0.000 1.423 311 I HN 0.599 nan 8.210 nan 0.000 0.493 312 V N 6.115 125.999 119.914 -0.050 0.000 2.407 312 V HA -0.025 4.089 4.120 -0.009 0.000 0.245 312 V C 1.036 177.104 176.094 -0.044 0.000 1.041 312 V CA 1.287 63.570 62.300 -0.028 0.000 1.040 312 V CB -0.216 31.603 31.823 -0.007 0.000 0.671 312 V HN 0.694 nan 8.190 nan 0.000 0.455 313 K N -0.080 120.271 120.400 -0.081 0.000 2.553 313 K HA 0.367 4.681 4.320 -0.009 0.000 0.250 313 K C -2.996 173.542 176.600 -0.103 0.000 0.953 313 K CA -1.902 54.346 56.287 -0.064 0.000 0.800 313 K CB 2.668 35.149 32.500 -0.032 0.000 1.243 313 K HN -0.032 nan 8.250 nan 0.000 0.435 314 P HA 0.043 nan 4.420 nan 0.000 0.270 314 P C -0.270 176.986 177.300 -0.073 0.000 1.227 314 P CA -0.160 62.890 63.100 -0.085 0.000 0.788 314 P CB 0.678 32.346 31.700 -0.053 0.000 0.926 315 G N 0.577 109.331 108.800 -0.075 0.000 2.531 315 G HA2 0.657 4.611 3.960 -0.009 0.000 0.281 315 G HA3 0.657 4.611 3.960 -0.009 0.000 0.281 315 G C -1.011 173.839 174.900 -0.083 0.000 1.382 315 G CA -0.299 44.754 45.100 -0.078 0.000 1.045 315 G HN 0.509 nan 8.290 nan 0.000 0.533 316 M N -0.277 119.253 119.600 -0.117 0.000 2.414 316 M HA 0.530 5.004 4.480 -0.009 0.000 0.287 316 M C -2.434 173.784 176.300 -0.136 0.000 1.181 316 M CA -0.689 54.561 55.300 -0.083 0.000 0.933 316 M CB 1.915 34.508 32.600 -0.012 0.000 1.732 316 M HN 0.513 nan 8.290 nan 0.000 0.486 317 L N 3.923 125.080 121.223 -0.110 0.000 2.385 317 L HA 0.718 5.052 4.340 -0.009 0.000 0.273 317 L C -1.715 175.143 176.870 -0.019 0.000 0.990 317 L CA 0.239 55.004 54.840 -0.126 0.000 0.821 317 L CB 1.957 43.910 42.059 -0.177 0.000 1.279 317 L HN 0.824 nan 8.230 nan 0.000 0.412 318 D N 2.893 123.324 120.400 0.051 0.000 2.879 318 D HA 0.725 5.359 4.640 -0.009 0.000 0.236 318 D C -1.835 174.571 176.300 0.177 0.000 1.171 318 D CA -0.283 53.799 54.000 0.136 0.000 0.868 318 D CB 2.114 43.027 40.800 0.187 0.000 1.598 318 D HN 0.348 nan 8.370 nan 0.000 0.497 319 V N 3.594 123.638 119.914 0.217 0.000 2.733 319 V HA 0.564 4.678 4.120 -0.009 0.000 0.306 319 V C -0.400 175.860 176.094 0.276 0.000 1.084 319 V CA -0.796 61.662 62.300 0.264 0.000 0.905 319 V CB 1.932 33.913 31.823 0.264 0.000 1.010 319 V HN 0.538 nan 8.190 nan 0.000 0.424 320 R N 3.733 124.377 120.500 0.239 0.000 2.711 320 R HA 0.775 5.110 4.340 -0.009 0.000 0.284 320 R C -0.818 175.601 176.300 0.199 0.000 0.968 320 R CA -0.750 55.438 56.100 0.148 0.000 0.924 320 R CB 2.550 32.848 30.300 -0.004 0.000 1.162 320 R HN 0.720 nan 8.270 nan 0.000 0.465 321 M N 2.179 121.842 119.600 0.105 0.000 2.197 321 M HA 0.345 4.819 4.480 -0.009 0.000 0.301 321 M C -1.846 174.421 176.300 -0.055 0.000 0.987 321 M CA -0.508 54.783 55.300 -0.015 0.000 0.921 321 M CB 1.744 34.399 32.600 0.092 0.000 1.569 321 M HN 0.481 nan 8.290 nan 0.000 0.431 322 D N 4.600 124.930 120.400 -0.116 0.000 2.498 322 D HA 0.695 5.330 4.640 -0.009 0.000 0.247 322 D C -1.656 174.642 176.300 -0.003 0.000 1.070 322 D CA 0.362 54.294 54.000 -0.113 0.000 0.842 322 D CB 1.489 42.236 40.800 -0.088 0.000 1.361 322 D HN 0.544 nan 8.370 nan 0.000 0.484 323 Y N -1.442 118.780 120.300 -0.129 0.000 2.779 323 Y HA 0.434 4.978 4.550 -0.010 0.000 0.340 323 Y C -1.543 174.322 175.900 -0.059 0.000 1.252 323 Y CA -1.266 56.775 58.100 -0.098 0.000 1.072 323 Y CB 0.707 39.059 38.460 -0.180 0.000 1.343 323 Y HN 0.034 nan 8.280 nan 0.000 0.450 324 Q N 1.967 121.849 119.800 0.136 0.000 2.257 324 Q HA 0.319 4.654 4.340 -0.009 0.000 0.255 324 Q C -1.073 175.000 176.000 0.122 0.000 0.920 324 Q CA -0.488 55.346 55.803 0.051 0.000 0.927 324 Q CB 2.335 31.116 28.738 0.071 0.000 1.229 324 Q HN 0.842 nan 8.270 nan 0.000 0.433 325 E N 1.954 122.178 120.200 0.040 0.000 2.241 325 E HA 0.205 4.550 4.350 -0.009 0.000 0.263 325 E C -0.988 175.629 176.600 0.027 0.000 0.882 325 E CA -0.566 55.880 56.400 0.076 0.000 0.769 325 E CB 1.048 30.824 29.700 0.126 0.000 1.185 325 E HN 0.499 nan 8.360 nan 0.000 0.415 326 Q N 2.513 122.331 119.800 0.030 0.000 2.431 326 Q HA -0.312 4.023 4.340 -0.009 0.000 0.344 326 Q C 0.747 176.753 176.000 0.010 0.000 1.384 326 Q CA 1.228 57.042 55.803 0.018 0.000 0.984 326 Q CB -1.600 27.147 28.738 0.015 0.000 1.204 326 Q HN 1.223 nan 8.270 nan 0.000 0.392 327 G N -1.059 107.748 108.800 0.012 0.000 2.358 327 G HA2 -0.316 3.639 3.960 -0.009 0.000 0.224 327 G HA3 -0.316 3.639 3.960 -0.009 0.000 0.224 327 G C 0.206 175.102 174.900 -0.006 0.000 1.073 327 G CA 0.382 45.485 45.100 0.005 0.000 0.635 327 G HN 0.307 nan 8.290 nan 0.000 0.509 328 K N 0.166 120.554 120.400 -0.020 0.000 2.352 328 K HA 0.543 4.857 4.320 -0.009 0.000 0.240 328 K C -0.361 176.194 176.600 -0.077 0.000 1.017 328 K CA -1.009 55.254 56.287 -0.041 0.000 0.851 328 K CB 1.350 33.825 32.500 -0.042 0.000 1.261 328 K HN 0.002 nan 8.250 nan 0.000 0.451 329 K N 1.722 122.069 120.400 -0.090 0.000 2.401 329 K HA 0.156 4.470 4.320 -0.009 0.000 0.278 329 K C -1.064 175.411 176.600 -0.207 0.000 1.018 329 K CA 0.087 56.293 56.287 -0.135 0.000 0.981 329 K CB 0.542 32.983 32.500 -0.099 0.000 0.933 329 K HN 0.294 nan 8.250 nan 0.000 0.477 330 V N 2.174 121.873 119.914 -0.359 0.000 2.638 330 V HA 0.278 4.392 4.120 -0.009 0.000 0.306 330 V C -0.475 175.352 176.094 -0.445 0.000 1.052 330 V CA -0.782 61.247 62.300 -0.451 0.000 0.885 330 V CB 2.030 33.408 31.823 -0.741 0.000 0.999 330 V HN 0.769 nan 8.190 nan 0.000 0.424 331 S N 4.550 120.095 115.700 -0.260 0.000 2.659 331 S HA 0.586 5.051 4.470 -0.009 0.000 0.312 331 S C -0.799 173.742 174.600 -0.099 0.000 1.114 331 S CA -0.764 57.331 58.200 -0.174 0.000 1.063 331 S CB 0.544 63.671 63.200 -0.122 0.000 0.996 331 S HN 0.579 nan 8.310 nan 0.000 0.478 332 K N 3.225 123.599 120.400 -0.043 0.000 2.235 332 K HA 0.238 4.553 4.320 -0.009 0.000 0.266 332 K C -0.713 175.940 176.600 0.089 0.000 0.980 332 K CA -0.753 55.556 56.287 0.037 0.000 0.849 332 K CB 1.020 33.568 32.500 0.081 0.000 1.098 332 K HN 0.644 nan 8.250 nan 0.000 0.445 333 H N 4.579 123.642 119.070 -0.011 0.000 2.923 333 H HA 0.109 4.655 4.556 -0.016 0.000 0.251 333 H C 1.098 176.400 175.328 -0.044 0.000 1.741 333 H CA -0.505 55.536 56.048 -0.011 0.000 1.387 333 H CB -0.581 29.179 29.762 -0.004 0.000 1.740 333 H HN 0.611 nan 8.280 nan 0.000 0.544 334 I N 0.118 120.708 120.570 0.033 0.000 2.761 334 I HA 0.058 4.222 4.170 -0.009 0.000 0.261 334 I C -0.239 175.741 176.117 -0.229 0.000 1.198 334 I CA 0.288 61.411 61.300 -0.296 0.000 1.482 334 I CB 0.347 37.838 38.000 -0.849 0.000 1.100 334 I HN -0.000 nan 8.210 nan 0.000 0.445 335 V N 2.959 122.828 119.914 -0.075 0.000 2.409 335 V HA 0.331 4.446 4.120 -0.009 0.000 0.290 335 V C -0.760 175.273 176.094 -0.101 0.000 1.017 335 V CA -0.527 61.737 62.300 -0.060 0.000 0.841 335 V CB 1.117 32.920 31.823 -0.033 0.000 1.003 335 V HN 0.282 nan 8.190 nan 0.000 0.426 336 N N 4.200 122.748 118.700 -0.253 0.000 2.699 336 N HA 0.227 4.962 4.740 -0.009 0.000 0.232 336 N C 0.212 175.613 175.510 -0.183 0.000 1.027 336 N CA -0.248 52.501 53.050 -0.502 0.000 0.920 336 N CB -0.090 38.020 38.487 -0.630 0.000 1.148 336 N HN 0.722 nan 8.380 nan 0.000 0.509 337 N N 1.085 119.762 118.700 -0.039 0.000 2.688 337 N HA -0.196 4.539 4.740 -0.009 0.000 0.258 337 N C -1.206 174.285 175.510 -0.032 0.000 1.016 337 N CA 0.632 53.679 53.050 -0.006 0.000 0.747 337 N CB -0.332 38.157 38.487 0.004 0.000 0.895 337 N HN 0.560 nan 8.380 nan 0.000 0.543 338 E N 1.069 121.245 120.200 -0.040 0.000 2.200 338 E HA 0.109 4.454 4.350 -0.009 0.000 0.283 338 E C 0.428 176.999 176.600 -0.049 0.000 1.015 338 E CA -0.496 55.875 56.400 -0.049 0.000 0.819 338 E CB 1.159 30.825 29.700 -0.056 0.000 1.081 338 E HN 0.258 nan 8.360 nan 0.000 0.397 339 K N 3.764 124.139 120.400 -0.043 0.000 2.412 339 K HA 0.286 4.600 4.320 -0.009 0.000 0.281 339 K C -0.375 176.194 176.600 -0.051 0.000 1.027 339 K CA 0.083 56.344 56.287 -0.043 0.000 0.989 339 K CB 0.423 32.903 32.500 -0.034 0.000 0.935 339 K HN 0.558 nan 8.250 nan 0.000 0.475 340 I N 3.610 124.144 120.570 -0.059 0.000 2.947 340 I HA 0.214 4.378 4.170 -0.009 0.000 0.301 340 I C -1.750 174.335 176.117 -0.053 0.000 1.453 340 I CA -0.994 60.270 61.300 -0.060 0.000 0.984 340 I CB 1.526 39.475 38.000 -0.084 0.000 1.333 340 I HN 0.567 nan 8.210 nan 0.000 0.475 341 L N 6.368 127.574 121.223 -0.027 0.000 2.275 341 L HA 0.628 4.962 4.340 -0.009 0.000 0.288 341 L C -0.700 176.192 176.870 0.037 0.000 1.046 341 L CA -0.446 54.400 54.840 0.010 0.000 0.805 341 L CB 1.508 43.596 42.059 0.048 0.000 1.193 341 L HN 0.409 nan 8.230 nan 0.000 0.426 342 I N 3.077 123.698 120.570 0.085 0.000 2.651 342 I HA 0.696 4.860 4.170 -0.009 0.000 0.287 342 I C -0.316 176.000 176.117 0.331 0.000 1.244 342 I CA 0.185 61.545 61.300 0.100 0.000 1.061 342 I CB 1.519 39.438 38.000 -0.136 0.000 1.286 342 I HN 0.721 nan 8.210 nan 0.000 0.434 343 G N 6.303 115.337 108.800 0.389 0.000 2.346 343 G HA2 0.191 4.145 3.960 -0.009 0.000 0.294 343 G HA3 0.191 4.145 3.960 -0.009 0.000 0.294 343 G C -1.827 173.286 174.900 0.356 0.000 1.294 343 G CA -1.086 44.297 45.100 0.471 0.000 0.962 343 G HN 0.680 nan 8.290 nan 0.000 0.508 344 R N -0.512 120.134 120.500 0.243 0.000 2.651 344 R HA 0.435 4.770 4.340 -0.009 0.000 0.278 344 R C -0.871 175.059 176.300 -0.616 0.000 1.010 344 R CA -1.055 54.915 56.100 -0.215 0.000 0.896 344 R CB 1.771 32.048 30.300 -0.038 0.000 1.211 344 R HN 0.481 nan 8.270 nan 0.000 0.456 345 N N 2.049 120.254 118.700 -0.826 0.000 2.549 345 N HA 0.050 4.785 4.740 -0.009 0.000 0.267 345 N C -1.285 174.181 175.510 -0.074 0.000 1.182 345 N CA 0.560 53.350 53.050 -0.434 0.000 1.019 345 N CB 0.163 38.522 38.487 -0.213 0.000 1.380 345 N HN 0.426 nan 8.380 nan 0.000 0.505 346 D N 0.592 120.951 120.400 -0.068 0.000 2.566 346 D HA 0.119 4.753 4.640 -0.009 0.000 0.254 346 D C 0.746 177.038 176.300 -0.013 0.000 1.090 346 D CA -0.443 53.472 54.000 -0.142 0.000 1.034 346 D CB 1.171 41.820 40.800 -0.252 0.000 1.434 346 D HN 0.253 nan 8.370 nan 0.000 0.509 347 E N -0.209 119.944 120.200 -0.078 0.000 2.076 347 E HA -0.025 4.319 4.350 -0.009 0.000 0.190 347 E C -0.316 176.185 176.600 -0.165 0.000 0.979 347 E CA 1.123 57.502 56.400 -0.035 0.000 0.807 347 E CB 0.219 29.891 29.700 -0.046 0.000 0.761 347 E HN 0.290 nan 8.360 nan 0.000 0.454 348 D N -1.317 118.907 120.400 -0.294 0.000 2.387 348 D HA 0.367 5.002 4.640 -0.009 0.000 0.255 348 D C 0.397 176.373 176.300 -0.539 0.000 1.081 348 D CA 0.178 53.927 54.000 -0.417 0.000 0.994 348 D CB 1.445 41.885 40.800 -0.599 0.000 1.127 348 D HN 0.194 nan 8.370 nan 0.000 0.513 349 G N -0.807 107.623 108.800 -0.616 0.000 3.329 349 G HA2 0.432 4.387 3.960 -0.009 0.000 0.180 349 G HA3 0.432 4.387 3.960 -0.009 0.000 0.180 349 G C -1.030 173.158 174.900 -1.188 0.000 1.640 349 G CA 0.044 44.494 45.100 -1.083 0.000 1.018 349 G HN 0.453 nan 8.290 nan 0.000 0.581 350 Y N -1.532 118.626 120.300 -0.237 0.000 2.588 350 Y HA 0.574 5.119 4.550 -0.008 0.000 0.343 350 Y C -0.952 175.063 175.900 0.193 0.000 1.065 350 Y CA -1.038 56.976 58.100 -0.143 0.000 1.038 350 Y CB 2.254 40.366 38.460 -0.581 0.000 1.297 350 Y HN 0.695 nan 8.280 nan 0.000 0.467 351 Y N -0.589 119.896 120.300 0.308 0.000 2.581 351 Y HA 0.719 5.264 4.550 -0.009 0.000 0.345 351 Y C -1.744 174.318 175.900 0.270 0.000 1.036 351 Y CA -2.480 55.811 58.100 0.318 0.000 1.042 351 Y CB 1.127 39.725 38.460 0.231 0.000 1.289 351 Y HN 0.532 nan 8.280 nan 0.000 0.471 352 F N 2.677 122.697 119.950 0.117 0.000 2.385 352 F HA 0.689 5.210 4.527 -0.010 0.000 0.336 352 F C -0.733 174.938 175.800 -0.215 0.000 1.100 352 F CA -0.492 57.281 58.000 -0.377 0.000 1.116 352 F CB 1.023 39.700 39.000 -0.540 0.000 1.166 352 F HN 0.555 nan 8.300 nan 0.000 0.511 353 K N 6.897 126.602 120.400 -1.159 0.000 2.469 353 K HA 0.462 4.776 4.320 -0.009 0.000 0.254 353 K C -1.436 174.417 176.600 -1.244 0.000 0.939 353 K CA -0.771 55.042 56.287 -0.790 0.000 0.812 353 K CB 2.800 35.037 32.500 -0.438 0.000 1.301 353 K HN 0.707 nan 8.250 nan 0.000 0.433 354 F N -1.785 117.691 119.950 -0.790 0.000 2.640 354 F HA 0.848 5.369 4.527 -0.010 0.000 0.324 354 F C 0.139 175.483 175.800 -0.760 0.000 1.077 354 F CA -0.756 56.806 58.000 -0.730 0.000 0.965 354 F CB 2.077 40.751 39.000 -0.544 0.000 1.351 354 F HN 0.733 nan 8.300 nan 0.000 0.487 355 G N 1.261 109.676 108.800 -0.643 0.000 2.217 355 G HA2 0.123 4.077 3.960 -0.009 0.000 0.126 355 G HA3 0.123 4.077 3.960 -0.009 0.000 0.126 355 G C -1.988 172.657 174.900 -0.426 0.000 1.293 355 G CA -0.591 43.650 45.100 -1.432 0.000 1.219 355 G HN 0.820 nan 8.290 nan 0.000 0.477 356 I N 0.701 121.124 120.570 -0.246 0.000 2.447 356 I HA 0.487 4.651 4.170 -0.009 0.000 0.287 356 I C -1.435 174.780 176.117 0.164 0.000 1.023 356 I CA -0.702 60.630 61.300 0.055 0.000 1.083 356 I CB 2.127 40.123 38.000 -0.007 0.000 1.245 356 I HN 0.504 nan 8.210 nan 0.000 0.434 357 Y N 7.018 127.348 120.300 0.051 0.000 2.526 357 Y HA 0.418 4.962 4.550 -0.010 0.000 0.328 357 Y C -0.430 175.527 175.900 0.094 0.000 0.995 357 Y CA -1.348 56.783 58.100 0.052 0.000 1.304 357 Y CB 0.877 39.355 38.460 0.029 0.000 1.096 357 Y HN 0.513 nan 8.280 nan 0.000 0.499 358 R N 5.941 126.460 120.500 0.032 0.000 2.196 358 R HA 0.593 4.927 4.340 -0.009 0.000 0.340 358 R C -0.924 175.264 176.300 -0.186 0.000 1.043 358 R CA -0.334 55.745 56.100 -0.034 0.000 0.883 358 R CB 0.196 30.521 30.300 0.042 0.000 1.078 358 R HN 0.508 nan 8.270 nan 0.000 0.462 359 V N 1.247 121.041 119.914 -0.200 0.000 3.234 359 V HA 0.784 4.899 4.120 -0.009 0.000 0.317 359 V C 0.822 176.873 176.094 -0.072 0.000 1.147 359 V CA -0.229 61.939 62.300 -0.219 0.000 1.037 359 V CB 1.412 33.056 31.823 -0.298 0.000 1.148 359 V HN 0.865 nan 8.190 nan 0.000 0.455 360 G N 0.474 109.246 108.800 -0.045 0.000 2.198 360 G HA2 -0.264 3.691 3.960 -0.009 0.000 0.260 360 G HA3 -0.264 3.691 3.960 -0.009 0.000 0.260 360 G C 0.219 175.120 174.900 0.001 0.000 1.025 360 G CA 1.109 46.203 45.100 -0.010 0.000 0.769 360 G HN 2.080 nan 8.290 nan 0.000 0.507 361 D N -1.147 119.255 120.400 0.002 0.000 2.697 361 D HA -0.132 4.503 4.640 -0.009 0.000 0.238 361 D C 0.307 176.612 176.300 0.008 0.000 1.152 361 D CA 1.748 55.755 54.000 0.011 0.000 0.666 361 D CB -1.047 39.764 40.800 0.019 0.000 1.037 361 D HN 0.993 nan 8.370 nan 0.000 0.423 362 S N -0.604 115.099 115.700 0.005 0.000 2.537 362 S HA 0.696 5.161 4.470 -0.009 0.000 0.301 362 S C 0.919 175.526 174.600 0.012 0.000 1.092 362 S CA 0.184 58.389 58.200 0.008 0.000 1.048 362 S CB 1.519 64.726 63.200 0.012 0.000 1.053 362 S HN 0.394 nan 8.310 nan 0.000 0.501 363 T N 0.593 115.153 114.554 0.010 0.000 3.200 363 T HA 0.311 4.656 4.350 -0.009 0.000 0.284 363 T C 0.001 174.705 174.700 0.006 0.000 1.009 363 T CA -0.262 61.846 62.100 0.012 0.000 0.907 363 T CB -0.302 68.573 68.868 0.012 0.000 1.120 363 T HN 0.329 nan 8.240 nan 0.000 0.534 364 V N 3.674 123.589 119.914 0.001 0.000 2.655 364 V HA 0.260 4.374 4.120 -0.009 0.000 0.300 364 V C -1.994 174.097 176.094 -0.005 0.000 1.044 364 V CA -1.468 60.826 62.300 -0.011 0.000 1.095 364 V CB 0.554 32.363 31.823 -0.023 0.000 0.952 364 V HN 0.330 nan 8.190 nan 0.000 0.485 365 P HA 0.256 nan 4.420 nan 0.000 0.269 365 P C -0.947 176.344 177.300 -0.016 0.000 1.215 365 P CA -0.019 63.072 63.100 -0.015 0.000 0.780 365 P CB 0.589 32.273 31.700 -0.028 0.000 0.898 366 V N 1.855 121.751 119.914 -0.031 0.000 2.709 366 V HA 0.562 4.676 4.120 -0.009 0.000 0.308 366 V C -0.623 175.372 176.094 -0.164 0.000 1.062 366 V CA -0.362 61.897 62.300 -0.069 0.000 0.901 366 V CB 2.163 33.947 31.823 -0.066 0.000 1.003 366 V HN 0.792 nan 8.190 nan 0.000 0.425 367 C N 6.292 125.472 119.300 -0.200 0.000 2.871 367 C HA 0.840 5.294 4.460 -0.009 0.000 0.378 367 C C -1.401 173.517 174.990 -0.120 0.000 1.052 367 C CA -0.658 58.236 59.018 -0.206 0.000 1.250 367 C CB 0.230 27.933 27.740 -0.062 0.000 1.689 367 C HN 1.039 nan 8.230 nan 0.000 0.506 368 Y N 3.021 123.376 120.300 0.091 0.000 2.750 368 Y HA 0.713 5.258 4.550 -0.008 0.000 0.335 368 Y C -0.955 175.010 175.900 0.109 0.000 1.252 368 Y CA -1.013 57.125 58.100 0.063 0.000 1.064 368 Y CB 0.715 39.168 38.460 -0.012 0.000 1.321 368 Y HN 0.524 nan 8.280 nan 0.000 0.451 369 N N 0.363 119.283 118.700 0.367 0.000 2.335 369 N HA 0.774 5.509 4.740 -0.009 0.000 0.304 369 N C -1.732 173.971 175.510 0.323 0.000 1.135 369 N CA -0.630 52.611 53.050 0.318 0.000 0.817 369 N CB 2.277 40.873 38.487 0.182 0.000 1.294 369 N HN 0.671 nan 8.380 nan 0.000 0.497 370 L N 0.616 122.074 121.223 0.392 0.000 2.371 370 L HA 0.979 5.314 4.340 -0.009 0.000 0.262 370 L C -0.674 176.376 176.870 0.300 0.000 1.006 370 L CA -0.667 54.271 54.840 0.163 0.000 0.818 370 L CB 1.995 43.617 42.059 -0.728 0.000 1.354 370 L HN 0.710 nan 8.230 nan 0.000 0.415 371 A N 0.285 123.269 122.820 0.274 0.000 2.540 371 A HA 0.653 4.968 4.320 -0.009 0.000 0.291 371 A C 0.062 177.839 177.584 0.321 0.000 1.083 371 A CA 0.017 52.193 52.037 0.232 0.000 0.650 371 A CB 0.868 19.664 19.000 -0.340 0.000 1.292 371 A HN 1.309 nan 8.150 nan 0.000 0.435 372 G N -1.417 107.632 108.800 0.416 0.000 2.198 372 G HA2 -0.129 3.826 3.960 -0.009 0.000 0.257 372 G HA3 -0.129 3.826 3.960 -0.009 0.000 0.257 372 G C -0.089 175.101 174.900 0.483 0.000 1.042 372 G CA 0.767 46.106 45.100 0.399 0.000 0.791 372 G HN 2.057 nan 8.290 nan 0.000 0.502 373 Y N 1.844 122.462 120.300 0.530 0.000 2.359 373 Y HA 0.524 5.069 4.550 -0.009 0.000 0.330 373 Y C 0.655 176.619 175.900 0.107 0.000 1.143 373 Y CA -0.130 58.165 58.100 0.324 0.000 1.318 373 Y CB 1.023 39.673 38.460 0.317 0.000 1.234 373 Y HN 0.772 nan 8.280 nan 0.000 0.522 374 S N 4.533 119.795 115.700 -0.729 0.000 2.638 374 S HA 0.665 5.129 4.470 -0.009 0.000 0.274 374 S C -1.365 172.664 174.600 -0.951 0.000 1.157 374 S CA -1.054 56.721 58.200 -0.708 0.000 0.826 374 S CB 2.336 65.392 63.200 -0.239 0.000 1.139 374 S HN 0.788 nan 8.310 nan 0.000 0.474 375 E N 0.056 119.905 120.200 -0.585 0.000 2.347 375 E HA 0.459 4.803 4.350 -0.009 0.000 0.285 375 E C -1.787 174.649 176.600 -0.273 0.000 0.925 375 E CA -0.611 55.492 56.400 -0.494 0.000 0.779 375 E CB 1.527 30.942 29.700 -0.476 0.000 1.233 375 E HN 0.776 nan 8.360 nan 0.000 0.414 376 R N 3.813 124.160 120.500 -0.254 0.000 2.604 376 R HA 0.415 4.749 4.340 -0.009 0.000 0.281 376 R C -0.455 175.777 176.300 -0.114 0.000 1.020 376 R CA -0.907 55.112 56.100 -0.135 0.000 0.899 376 R CB 1.397 31.640 30.300 -0.096 0.000 1.205 376 R HN 0.380 nan 8.270 nan 0.000 0.450 377 L N 2.941 124.134 121.223 -0.051 0.000 2.454 377 L HA 0.326 4.661 4.340 -0.009 0.000 0.284 377 L C -0.135 176.739 176.870 0.008 0.000 1.139 377 L CA 0.285 55.118 54.840 -0.012 0.000 0.911 377 L CB -0.708 41.357 42.059 0.010 0.000 1.262 377 L HN 0.688 nan 8.230 nan 0.000 0.453 378 E N 0.000 120.218 120.200 0.030 0.000 2.725 378 E HA 0.000 4.344 4.350 -0.009 0.000 0.291 378 E CA 0.000 56.436 56.400 0.060 0.000 0.976 378 E CB 0.000 29.723 29.700 0.039 0.000 0.812 378 E HN 0.000 nan 8.360 nan 0.000 0.440