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 1m6j_1_B DATA FIRST_RESID 2 DATA SEQUENCE GAGKFVVGGN WKCNGTLASI ETLTKGVAAS VDAELAKKVE VIVGVPFIYI DATA SEQUENCE PKVQQILAGE ANGANILVSA ENAWTKSGAY TGEVHVGMLV DCQVPYVILG DATA SEQUENCE HSERRQIFHE SNEQVAEKVK VAIDAGLKVI ACIGETEAQR IANQTEEVVA DATA SEQUENCE AQLKAINNAI SKEAWKNIIL AYEPVWAIGT GKTATPDQAQ EVHQYIRKWM DATA SEQUENCE TENISKEVAE ATRIQYGGSV NPANCNELAK KADIDGFLVG GASLDAAKFK DATA SEQUENCE TIINSVSEKL 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 2 G C 0.000 174.932 174.900 0.053 0.000 0.946 2 G CA 0.000 45.134 45.100 0.056 0.000 0.502 3 A N -0.625 122.221 122.820 0.044 0.000 2.238 3 A HA 0.618 4.942 4.320 0.008 0.000 0.210 3 A C 1.474 179.089 177.584 0.051 0.000 1.179 3 A CA 1.238 53.300 52.037 0.041 0.000 0.827 3 A CB -0.378 18.639 19.000 0.028 0.000 0.856 3 A HN 1.736 nan 8.150 nan 0.000 0.488 4 G N -0.071 108.765 108.800 0.060 0.000 2.606 4 G HA2 0.339 4.304 3.960 0.008 0.000 0.252 4 G HA3 0.339 4.304 3.960 0.008 0.000 0.252 4 G C -0.003 174.948 174.900 0.084 0.000 1.206 4 G CA -0.484 44.656 45.100 0.067 0.000 0.861 4 G HN 0.440 nan 8.290 nan 0.000 0.561 5 K N 0.441 120.891 120.400 0.082 0.000 2.412 5 K HA 0.087 4.412 4.320 0.008 0.000 0.281 5 K C -0.246 176.434 176.600 0.133 0.000 1.027 5 K CA -0.550 55.799 56.287 0.104 0.000 0.989 5 K CB 0.190 32.740 32.500 0.084 0.000 0.935 5 K HN 0.228 nan 8.250 nan 0.000 0.475 6 F N 4.678 124.623 119.950 -0.009 0.000 2.623 6 F HA 0.053 4.584 4.527 0.008 0.000 0.383 6 F C -0.222 175.565 175.800 -0.023 0.000 1.077 6 F CA 0.492 58.473 58.000 -0.032 0.000 1.268 6 F CB 0.630 39.605 39.000 -0.042 0.000 1.053 6 F HN 0.187 nan 8.300 nan 0.000 0.571 7 V N 7.583 127.248 119.914 -0.415 0.000 2.577 7 V HA 0.604 4.728 4.120 0.008 0.000 0.303 7 V C -1.630 174.249 176.094 -0.359 0.000 1.042 7 V CA -0.556 61.585 62.300 -0.265 0.000 0.872 7 V CB 1.876 33.610 31.823 -0.149 0.000 0.998 7 V HN 0.501 nan 8.190 nan 0.000 0.423 8 V N 6.568 126.373 119.914 -0.182 0.000 2.378 8 V HA 0.783 4.908 4.120 0.008 0.000 0.288 8 V C 0.701 176.833 176.094 0.063 0.000 1.016 8 V CA 0.081 62.339 62.300 -0.070 0.000 0.840 8 V CB 1.478 33.260 31.823 -0.068 0.000 0.994 8 V HN 1.018 nan 8.190 nan 0.000 0.431 9 G N 2.615 111.483 108.800 0.114 0.000 2.388 9 G HA2 0.609 4.574 3.960 0.008 0.000 0.330 9 G HA3 0.609 4.574 3.960 0.008 0.000 0.330 9 G C -0.094 174.964 174.900 0.264 0.000 1.142 9 G CA -0.570 44.601 45.100 0.119 0.000 0.908 9 G HN 0.979 nan 8.290 nan 0.000 0.473 10 G N 0.747 109.632 108.800 0.143 0.000 2.603 10 G HA2 0.351 4.315 3.960 0.008 0.000 0.324 10 G HA3 0.351 4.315 3.960 0.008 0.000 0.324 10 G C -0.399 174.414 174.900 -0.144 0.000 1.178 10 G CA -0.610 44.447 45.100 -0.072 0.000 1.023 10 G HN 0.530 nan 8.290 nan 0.000 0.482 11 N N 2.486 121.163 118.700 -0.039 0.000 2.439 11 N HA 0.088 4.832 4.740 0.008 0.000 0.243 11 N C 0.695 176.239 175.510 0.056 0.000 1.088 11 N CA -1.031 51.971 53.050 -0.080 0.000 0.940 11 N CB 0.375 38.830 38.487 -0.053 0.000 1.180 11 N HN 0.498 nan 8.380 nan 0.000 0.505 12 W N 3.746 124.942 121.300 -0.173 0.000 2.699 12 W HA 0.098 4.760 4.660 0.004 0.000 0.249 12 W C 1.102 177.534 176.519 -0.145 0.000 1.280 12 W CA -0.322 56.924 57.345 -0.165 0.000 1.345 12 W CB -0.809 28.555 29.460 -0.160 0.000 1.128 12 W HN 0.530 nan 8.180 nan 0.000 0.642 13 K N -1.190 119.226 120.400 0.027 0.000 1.987 13 K HA -0.354 3.970 4.320 0.008 0.000 0.206 13 K C 0.297 176.886 176.600 -0.018 0.000 1.587 13 K CA 1.339 57.586 56.287 -0.067 0.000 0.589 13 K CB -1.669 30.785 32.500 -0.077 0.000 0.682 13 K HN 0.045 nan 8.250 nan 0.000 0.876 14 C N 3.553 122.841 119.300 -0.020 0.000 2.865 14 C HA 0.271 4.735 4.460 0.008 0.000 0.545 14 C C -0.739 174.270 174.990 0.033 0.000 1.154 14 C CA -0.358 58.666 59.018 0.011 0.000 1.375 14 C CB -2.243 25.500 27.740 0.006 0.000 1.627 14 C HN 0.320 nan 8.230 nan 0.000 0.623 15 N N 1.210 119.941 118.700 0.051 0.000 2.242 15 N HA 0.707 5.451 4.740 0.008 0.000 0.292 15 N C -0.491 175.009 175.510 -0.018 0.000 1.125 15 N CA 0.180 53.233 53.050 0.006 0.000 0.783 15 N CB 2.185 40.645 38.487 -0.045 0.000 1.558 15 N HN 0.708 nan 8.380 nan 0.000 0.472 16 G N 0.035 108.781 108.800 -0.091 0.000 2.402 16 G HA2 0.161 4.126 3.960 0.008 0.000 0.666 16 G HA3 0.161 4.126 3.960 0.008 0.000 0.666 16 G C -0.944 173.796 174.900 -0.267 0.000 1.402 16 G CA -0.590 44.366 45.100 -0.240 0.000 0.920 16 G HN 0.726 nan 8.290 nan 0.000 0.651 17 T N -1.043 113.277 114.554 -0.389 0.000 2.865 17 T HA 0.681 5.036 4.350 0.008 0.000 0.294 17 T C 1.561 176.001 174.700 -0.434 0.000 1.119 17 T CA -0.326 61.595 62.100 -0.297 0.000 1.007 17 T CB 1.652 70.450 68.868 -0.116 0.000 1.225 17 T HN 0.750 nan 8.240 nan 0.000 0.515 18 L N 0.740 121.844 121.223 -0.199 0.000 2.042 18 L HA -0.054 4.291 4.340 0.008 0.000 0.210 18 L C 3.161 179.958 176.870 -0.122 0.000 1.076 18 L CA 1.954 56.727 54.840 -0.113 0.000 0.749 18 L CB -0.925 41.174 42.059 0.066 0.000 0.893 18 L HN 0.956 nan 8.230 nan 0.000 0.432 19 A N -0.000 122.760 122.820 -0.100 0.000 1.873 19 A HA -0.213 4.111 4.320 0.008 0.000 0.215 19 A C 2.542 180.046 177.584 -0.133 0.000 1.186 19 A CA 1.974 53.957 52.037 -0.090 0.000 0.616 19 A CB -0.771 18.190 19.000 -0.065 0.000 0.823 19 A HN 0.509 nan 8.150 nan 0.000 0.442 20 S N -0.077 115.514 115.700 -0.180 0.000 2.383 20 S HA -0.075 4.399 4.470 0.008 0.000 0.227 20 S C 1.874 176.295 174.600 -0.298 0.000 1.026 20 S CA 1.370 59.435 58.200 -0.225 0.000 0.981 20 S CB -0.688 62.366 63.200 -0.245 0.000 0.818 20 S HN 0.450 nan 8.310 nan 0.000 0.472 21 I N 1.686 122.052 120.570 -0.340 0.000 2.394 21 I HA -0.109 4.066 4.170 0.008 0.000 0.251 21 I C 2.889 178.897 176.117 -0.182 0.000 1.136 21 I CA 1.565 62.651 61.300 -0.358 0.000 1.425 21 I CB -0.312 37.489 38.000 -0.333 0.000 1.079 21 I HN 0.478 nan 8.210 nan 0.000 0.425 22 E N 0.603 120.727 120.200 -0.126 0.000 2.072 22 E HA -0.187 4.167 4.350 0.008 0.000 0.191 22 E C 2.030 178.591 176.600 -0.064 0.000 0.985 22 E CA 1.722 58.087 56.400 -0.058 0.000 0.801 22 E CB 0.131 29.807 29.700 -0.040 0.000 0.750 22 E HN 0.347 nan 8.360 nan 0.000 0.452 23 T N 1.496 115.992 114.554 -0.097 0.000 2.708 23 T HA -0.157 4.198 4.350 0.008 0.000 0.266 23 T C 1.752 176.391 174.700 -0.101 0.000 1.037 23 T CA 1.126 63.173 62.100 -0.088 0.000 1.146 23 T CB -0.263 68.545 68.868 -0.100 0.000 0.865 23 T HN 0.111 nan 8.240 nan 0.000 0.435 24 L N 1.211 122.326 121.223 -0.180 0.000 1.994 24 L HA -0.063 4.282 4.340 0.008 0.000 0.208 24 L C 2.509 179.328 176.870 -0.085 0.000 1.071 24 L CA 1.931 56.640 54.840 -0.219 0.000 0.745 24 L CB -1.350 40.405 42.059 -0.507 0.000 0.892 24 L HN 0.176 nan 8.230 nan 0.000 0.431 25 T N -0.279 114.258 114.554 -0.029 0.000 2.720 25 T HA -0.207 4.148 4.350 0.008 0.000 0.268 25 T C 1.890 176.637 174.700 0.079 0.000 1.037 25 T CA 1.792 63.960 62.100 0.113 0.000 1.144 25 T CB -0.194 68.766 68.868 0.153 0.000 0.864 25 T HN 0.345 nan 8.240 nan 0.000 0.444 26 K N 0.475 120.897 120.400 0.036 0.000 2.097 26 K HA -0.018 4.307 4.320 0.008 0.000 0.206 26 K C 2.663 179.288 176.600 0.040 0.000 1.049 26 K CA 1.166 57.474 56.287 0.035 0.000 0.933 26 K CB -0.442 32.067 32.500 0.015 0.000 0.717 26 K HN 0.388 nan 8.250 nan 0.000 0.442 27 G N 0.882 109.699 108.800 0.029 0.000 2.402 27 G HA2 -0.190 3.775 3.960 0.008 0.000 0.216 27 G HA3 -0.190 3.775 3.960 0.008 0.000 0.216 27 G C 1.571 176.522 174.900 0.086 0.000 1.162 27 G CA 0.542 45.666 45.100 0.040 0.000 0.777 27 G HN 0.076 nan 8.290 nan 0.000 0.539 28 V N 1.518 121.504 119.914 0.121 0.000 2.307 28 V HA -0.107 4.018 4.120 0.008 0.000 0.245 28 V C 3.318 179.509 176.094 0.162 0.000 1.045 28 V CA 1.998 64.421 62.300 0.206 0.000 1.024 28 V CB -0.814 31.170 31.823 0.268 0.000 0.651 28 V HN 0.464 nan 8.190 nan 0.000 0.449 29 A N 0.088 122.982 122.820 0.123 0.000 1.902 29 A HA -0.111 4.213 4.320 0.008 0.000 0.217 29 A C 2.422 180.051 177.584 0.075 0.000 1.181 29 A CA 2.016 54.110 52.037 0.096 0.000 0.623 29 A CB -0.824 18.223 19.000 0.079 0.000 0.818 29 A HN 0.576 nan 8.150 nan 0.000 0.443 30 A N 0.302 123.161 122.820 0.066 0.000 1.978 30 A HA -0.097 4.227 4.320 0.008 0.000 0.220 30 A C 2.392 180.007 177.584 0.052 0.000 1.170 30 A CA 2.233 54.300 52.037 0.051 0.000 0.636 30 A CB -0.852 18.173 19.000 0.041 0.000 0.810 30 A HN 1.065 nan 8.150 nan 0.000 0.448 31 S N -1.293 114.447 115.700 0.067 0.000 2.561 31 S HA 0.172 4.646 4.470 0.008 0.000 0.225 31 S C 0.282 174.912 174.600 0.050 0.000 0.977 31 S CA 0.583 58.819 58.200 0.060 0.000 0.926 31 S CB -0.174 63.073 63.200 0.078 0.000 0.769 31 S HN 0.238 nan 8.310 nan 0.000 0.533 32 V N 3.886 123.835 119.914 0.058 0.000 2.276 32 V HA 0.329 4.454 4.120 0.008 0.000 0.268 32 V C -0.532 175.588 176.094 0.043 0.000 1.032 32 V CA -1.022 61.307 62.300 0.049 0.000 0.810 32 V CB 0.403 32.262 31.823 0.061 0.000 1.060 32 V HN 0.485 nan 8.190 nan 0.000 0.446 33 D N 3.473 123.893 120.400 0.034 0.000 2.433 33 D HA 0.454 5.098 4.640 0.008 0.000 0.255 33 D C 1.495 177.812 176.300 0.029 0.000 1.226 33 D CA 0.046 54.065 54.000 0.031 0.000 1.015 33 D CB 1.139 41.954 40.800 0.025 0.000 1.091 33 D HN 0.285 nan 8.370 nan 0.000 0.527 34 A N -0.239 122.597 122.820 0.026 0.000 1.917 34 A HA -0.239 4.085 4.320 0.008 0.000 0.219 34 A C 1.951 179.549 177.584 0.023 0.000 1.182 34 A CA 1.563 53.616 52.037 0.025 0.000 0.633 34 A CB -0.776 18.238 19.000 0.022 0.000 0.819 34 A HN 0.556 nan 8.150 nan 0.000 0.448 35 E N -0.645 119.567 120.200 0.020 0.000 2.072 35 E HA -0.139 4.215 4.350 0.008 0.000 0.191 35 E C 1.962 178.572 176.600 0.018 0.000 0.985 35 E CA 1.086 57.495 56.400 0.016 0.000 0.801 35 E CB -0.595 29.112 29.700 0.013 0.000 0.750 35 E HN 0.510 nan 8.360 nan 0.000 0.452 36 L N 0.695 121.929 121.223 0.019 0.000 2.156 36 L HA 0.040 4.385 4.340 0.008 0.000 0.208 36 L C 2.061 178.949 176.870 0.030 0.000 1.095 36 L CA 1.691 56.543 54.840 0.021 0.000 0.770 36 L CB -0.752 41.319 42.059 0.020 0.000 0.914 36 L HN 0.043 nan 8.230 nan 0.000 0.439 37 A N -0.628 122.212 122.820 0.033 0.000 2.024 37 A HA -0.231 4.094 4.320 0.008 0.000 0.220 37 A C 2.241 179.849 177.584 0.041 0.000 1.164 37 A CA 1.754 53.815 52.037 0.040 0.000 0.643 37 A CB -0.520 18.503 19.000 0.039 0.000 0.806 37 A HN 0.527 nan 8.150 nan 0.000 0.451 38 K N -0.520 119.900 120.400 0.034 0.000 2.283 38 K HA -0.067 4.258 4.320 0.008 0.000 0.202 38 K C 1.279 177.901 176.600 0.037 0.000 1.048 38 K CA 1.336 57.642 56.287 0.033 0.000 0.948 38 K CB -0.033 32.481 32.500 0.024 0.000 0.742 38 K HN 0.434 nan 8.250 nan 0.000 0.458 39 K N 0.037 120.460 120.400 0.039 0.000 2.374 39 K HA 0.145 4.470 4.320 0.008 0.000 0.202 39 K C -0.569 176.081 176.600 0.083 0.000 1.040 39 K CA -0.061 56.253 56.287 0.044 0.000 1.085 39 K CB 1.660 34.169 32.500 0.015 0.000 0.873 39 K HN -0.131 nan 8.250 nan 0.000 0.539 40 V N 1.336 121.304 119.914 0.090 0.000 2.817 40 V HA 0.182 4.307 4.120 0.008 0.000 0.303 40 V C -1.866 174.276 176.094 0.081 0.000 1.151 40 V CA -0.792 61.588 62.300 0.133 0.000 0.929 40 V CB 1.968 33.893 31.823 0.170 0.000 1.030 40 V HN 0.154 nan 8.190 nan 0.000 0.427 41 E N 4.636 124.873 120.200 0.062 0.000 2.229 41 E HA 0.619 4.974 4.350 0.008 0.000 0.283 41 E C -1.421 175.178 176.600 -0.002 0.000 1.030 41 E CA -0.418 55.998 56.400 0.027 0.000 0.836 41 E CB 1.699 31.409 29.700 0.017 0.000 1.068 41 E HN 0.600 nan 8.360 nan 0.000 0.401 42 V N 6.603 126.523 119.914 0.010 0.000 2.487 42 V HA 0.450 4.574 4.120 0.008 0.000 0.298 42 V C -0.167 175.934 176.094 0.011 0.000 1.028 42 V CA -0.623 61.698 62.300 0.034 0.000 0.860 42 V CB 1.361 33.233 31.823 0.082 0.000 0.991 42 V HN 0.623 nan 8.190 nan 0.000 0.427 43 I N 4.958 125.523 120.570 -0.008 0.000 2.608 43 I HA 0.654 4.829 4.170 0.008 0.000 0.295 43 I C -0.633 175.429 176.117 -0.092 0.000 1.049 43 I CA -1.137 60.086 61.300 -0.128 0.000 1.063 43 I CB 2.413 40.195 38.000 -0.364 0.000 1.248 43 I HN 0.489 nan 8.210 nan 0.000 0.424 44 V N 1.361 121.143 119.914 -0.220 0.000 2.487 44 V HA 0.825 4.950 4.120 0.008 0.000 0.298 44 V C 0.162 175.862 176.094 -0.657 0.000 1.028 44 V CA -0.519 61.494 62.300 -0.477 0.000 0.860 44 V CB 1.241 32.735 31.823 -0.548 0.000 0.991 44 V HN 0.848 nan 8.190 nan 0.000 0.427 45 G N 3.672 112.032 108.800 -0.733 0.000 2.338 45 G HA2 0.559 4.524 3.960 0.008 0.000 0.295 45 G HA3 0.559 4.524 3.960 0.008 0.000 0.295 45 G C -0.612 173.816 174.900 -0.787 0.000 1.132 45 G CA -0.382 44.376 45.100 -0.571 0.000 0.922 45 G HN 0.951 nan 8.290 nan 0.000 0.427 46 V N 4.712 124.275 119.914 -0.584 0.000 2.628 46 V HA 0.364 4.488 4.120 0.008 0.000 0.306 46 V C -2.090 173.893 176.094 -0.186 0.000 1.045 46 V CA -1.935 60.117 62.300 -0.413 0.000 0.905 46 V CB 2.419 34.025 31.823 -0.362 0.000 0.997 46 V HN 0.534 nan 8.190 nan 0.000 0.436 47 P HA 0.153 nan 4.420 nan 0.000 0.268 47 P C 0.432 177.715 177.300 -0.029 0.000 1.205 47 P CA -0.041 63.022 63.100 -0.062 0.000 0.771 47 P CB 0.311 32.107 31.700 0.160 0.000 0.858 48 F N 1.804 121.742 119.950 -0.021 0.000 2.063 48 F HA -0.232 4.298 4.527 0.006 0.000 0.298 48 F C 2.265 178.026 175.800 -0.064 0.000 1.105 48 F CA 1.443 59.417 58.000 -0.043 0.000 1.215 48 F CB -1.344 37.620 39.000 -0.059 0.000 0.972 48 F HN 0.335 nan 8.300 nan 0.000 0.483 49 I N -1.587 119.018 120.570 0.059 0.000 2.567 49 I HA -0.323 3.852 4.170 0.008 0.000 0.257 49 I C 1.438 177.430 176.117 -0.207 0.000 1.184 49 I CA 1.401 62.610 61.300 -0.152 0.000 1.451 49 I CB -0.159 37.637 38.000 -0.341 0.000 1.089 49 I HN 0.165 nan 8.210 nan 0.000 0.441 50 Y N -0.618 119.735 120.300 0.089 0.000 2.457 50 Y HA 0.178 4.731 4.550 0.004 0.000 0.263 50 Y C 2.008 177.955 175.900 0.078 0.000 1.164 50 Y CA -0.355 57.798 58.100 0.088 0.000 1.274 50 Y CB 0.140 38.674 38.460 0.122 0.000 1.097 50 Y HN 0.084 nan 8.280 nan 0.000 0.523 51 I N 1.018 121.693 120.570 0.175 0.000 2.163 51 I HA -0.222 3.953 4.170 0.008 0.000 0.243 51 I C -0.718 175.460 176.117 0.102 0.000 1.085 51 I CA 1.243 62.610 61.300 0.111 0.000 1.347 51 I CB -1.236 36.821 38.000 0.095 0.000 1.044 51 I HN 0.145 nan 8.210 nan 0.000 0.408 52 P HA -0.197 nan 4.420 nan 0.000 0.216 52 P C 1.476 178.832 177.300 0.094 0.000 1.153 52 P CA 1.332 64.480 63.100 0.079 0.000 0.848 52 P CB 0.037 31.774 31.700 0.062 0.000 0.787 53 K N 0.077 120.557 120.400 0.134 0.000 2.026 53 K HA -0.105 4.220 4.320 0.008 0.000 0.208 53 K C 1.798 178.472 176.600 0.123 0.000 1.048 53 K CA 1.570 57.941 56.287 0.139 0.000 0.929 53 K CB -1.313 31.311 32.500 0.207 0.000 0.713 53 K HN -0.116 nan 8.250 nan 0.000 0.439 54 V N 1.244 121.244 119.914 0.144 0.000 2.407 54 V HA -0.256 3.869 4.120 0.008 0.000 0.248 54 V C 2.385 178.532 176.094 0.087 0.000 1.055 54 V CA 2.043 64.421 62.300 0.131 0.000 1.049 54 V CB -0.545 31.354 31.823 0.126 0.000 0.662 54 V HN 0.428 nan 8.190 nan 0.000 0.455 55 Q N -0.557 119.286 119.800 0.072 0.000 2.084 55 Q HA -0.260 4.084 4.340 0.008 0.000 0.202 55 Q C 2.387 178.420 176.000 0.054 0.000 0.978 55 Q CA 1.744 57.580 55.803 0.055 0.000 0.844 55 Q CB -0.177 28.590 28.738 0.049 0.000 0.898 55 Q HN 0.706 nan 8.270 nan 0.000 0.426 56 Q N 0.269 120.104 119.800 0.059 0.000 2.050 56 Q HA -0.146 4.199 4.340 0.008 0.000 0.202 56 Q C 2.102 178.131 176.000 0.050 0.000 0.980 56 Q CA 1.187 57.020 55.803 0.051 0.000 0.840 56 Q CB -0.115 28.655 28.738 0.053 0.000 0.898 56 Q HN 0.407 nan 8.270 nan 0.000 0.424 57 I N 0.621 121.226 120.570 0.058 0.000 2.179 57 I HA -0.296 3.879 4.170 0.008 0.000 0.242 57 I C 2.175 178.324 176.117 0.053 0.000 1.088 57 I CA 1.144 62.476 61.300 0.054 0.000 1.357 57 I CB -0.285 37.754 38.000 0.063 0.000 1.051 57 I HN 0.203 nan 8.210 nan 0.000 0.409 58 L N 0.535 121.794 121.223 0.060 0.000 2.131 58 L HA -0.195 4.150 4.340 0.008 0.000 0.210 58 L C 2.819 179.716 176.870 0.046 0.000 1.092 58 L CA 1.149 56.023 54.840 0.056 0.000 0.759 58 L CB -0.711 41.383 42.059 0.058 0.000 0.903 58 L HN 0.257 nan 8.230 nan 0.000 0.435 59 A N 0.148 122.993 122.820 0.042 0.000 1.972 59 A HA -0.112 4.212 4.320 0.008 0.000 0.219 59 A C 2.215 179.818 177.584 0.033 0.000 1.169 59 A CA 1.698 53.757 52.037 0.036 0.000 0.635 59 A CB -0.866 18.154 19.000 0.034 0.000 0.810 59 A HN 0.451 nan 8.150 nan 0.000 0.446 60 G N -1.081 107.739 108.800 0.033 0.000 3.042 60 G HA2 0.236 4.201 3.960 0.008 0.000 0.212 60 G HA3 0.236 4.201 3.960 0.008 0.000 0.212 60 G C 0.225 175.143 174.900 0.029 0.000 1.166 60 G CA -0.201 44.916 45.100 0.029 0.000 0.767 60 G HN 0.352 nan 8.290 nan 0.000 0.546 61 E N 0.184 120.404 120.200 0.034 0.000 2.216 61 E HA 0.465 4.820 4.350 0.008 0.000 0.279 61 E C 1.060 177.681 176.600 0.033 0.000 0.997 61 E CA -0.211 56.210 56.400 0.035 0.000 0.817 61 E CB 1.779 31.505 29.700 0.043 0.000 1.096 61 E HN 0.003 nan 8.360 nan 0.000 0.393 62 A N 3.729 126.568 122.820 0.030 0.000 1.940 62 A HA -0.200 4.125 4.320 0.008 0.000 0.219 62 A C 1.209 178.813 177.584 0.032 0.000 1.176 62 A CA 1.409 53.463 52.037 0.028 0.000 0.631 62 A CB -0.090 18.925 19.000 0.025 0.000 0.814 62 A HN 0.439 nan 8.150 nan 0.000 0.446 63 N N -0.323 118.400 118.700 0.037 0.000 2.235 63 N HA 0.093 4.837 4.740 0.008 0.000 0.209 63 N C 1.484 177.023 175.510 0.048 0.000 1.122 63 N CA 0.724 53.799 53.050 0.042 0.000 0.845 63 N CB -0.068 38.447 38.487 0.045 0.000 1.004 63 N HN 0.424 nan 8.380 nan 0.000 0.499 64 G N 1.242 110.070 108.800 0.047 0.000 2.503 64 G HA2 -0.296 3.669 3.960 0.008 0.000 0.221 64 G HA3 -0.296 3.669 3.960 0.008 0.000 0.221 64 G C 1.516 176.446 174.900 0.050 0.000 1.131 64 G CA 1.070 46.201 45.100 0.051 0.000 0.756 64 G HN 0.395 nan 8.290 nan 0.000 0.572 65 A N 0.797 123.644 122.820 0.044 0.000 2.121 65 A HA -0.018 4.307 4.320 0.008 0.000 0.218 65 A C 2.049 179.662 177.584 0.048 0.000 1.154 65 A CA 1.498 53.561 52.037 0.043 0.000 0.679 65 A CB -0.238 18.785 19.000 0.038 0.000 0.795 65 A HN 0.365 nan 8.150 nan 0.000 0.458 66 N N -0.140 118.590 118.700 0.050 0.000 2.412 66 N HA 0.078 4.823 4.740 0.008 0.000 0.184 66 N C -0.197 175.349 175.510 0.060 0.000 1.101 66 N CA 0.484 53.566 53.050 0.053 0.000 0.881 66 N CB 0.337 38.855 38.487 0.052 0.000 0.969 66 N HN 0.296 nan 8.380 nan 0.000 0.459 67 I N 1.883 122.491 120.570 0.062 0.000 2.362 67 I HA 0.312 4.486 4.170 0.008 0.000 0.289 67 I C 0.037 176.179 176.117 0.043 0.000 0.994 67 I CA -0.648 60.691 61.300 0.065 0.000 1.158 67 I CB 1.231 39.283 38.000 0.087 0.000 1.315 67 I HN -0.221 nan 8.210 nan 0.000 0.451 68 L N 6.011 127.247 121.223 0.021 0.000 2.325 68 L HA 0.542 4.886 4.340 0.008 0.000 0.279 68 L C -0.075 176.779 176.870 -0.027 0.000 1.054 68 L CA -0.980 53.874 54.840 0.023 0.000 0.804 68 L CB 1.884 43.975 42.059 0.053 0.000 1.200 68 L HN 0.201 nan 8.230 nan 0.000 0.436 69 V N 1.859 121.771 119.914 -0.003 0.000 2.465 69 V HA 0.349 4.474 4.120 0.008 0.000 0.279 69 V C 0.200 176.281 176.094 -0.022 0.000 1.045 69 V CA -0.152 62.112 62.300 -0.059 0.000 0.938 69 V CB 1.499 33.301 31.823 -0.036 0.000 0.986 69 V HN 0.814 nan 8.190 nan 0.000 0.467 70 S N 3.391 119.026 115.700 -0.107 0.000 2.526 70 S HA 0.824 5.299 4.470 0.008 0.000 0.293 70 S C -0.164 174.368 174.600 -0.113 0.000 1.092 70 S CA -0.122 58.053 58.200 -0.042 0.000 0.980 70 S CB 1.636 64.793 63.200 -0.071 0.000 1.048 70 S HN 1.124 nan 8.310 nan 0.000 0.483 71 A N 2.656 125.447 122.820 -0.048 0.000 2.287 71 A HA 0.519 4.843 4.320 0.008 0.000 0.273 71 A C 0.593 178.068 177.584 -0.183 0.000 1.091 71 A CA -0.305 51.666 52.037 -0.109 0.000 0.817 71 A CB 0.184 19.223 19.000 0.065 0.000 1.069 71 A HN 0.954 nan 8.150 nan 0.000 0.492 72 E N -0.586 119.406 120.200 -0.348 0.000 2.474 72 E HA 0.098 4.453 4.350 0.008 0.000 0.195 72 E C -0.310 176.159 176.600 -0.218 0.000 1.039 72 E CA 0.133 56.355 56.400 -0.297 0.000 0.881 72 E CB 0.198 29.675 29.700 -0.371 0.000 0.970 72 E HN 0.621 nan 8.360 nan 0.000 0.486 73 N N -0.438 118.167 118.700 -0.159 0.000 3.501 73 N HA 0.426 5.170 4.740 0.008 0.000 0.235 73 N C -2.168 173.474 175.510 0.221 0.000 1.442 73 N CA -0.145 52.915 53.050 0.016 0.000 0.872 73 N CB 1.101 39.584 38.487 -0.007 0.000 1.414 73 N HN -0.048 nan 8.380 nan 0.000 0.485 74 A N 0.106 123.044 122.820 0.197 0.000 2.605 74 A HA 0.527 4.852 4.320 0.008 0.000 0.294 74 A C -2.127 175.551 177.584 0.156 0.000 1.062 74 A CA -0.725 51.418 52.037 0.177 0.000 0.682 74 A CB 0.779 19.814 19.000 0.059 0.000 1.278 74 A HN 0.515 nan 8.150 nan 0.000 0.410 75 W N 1.254 122.453 121.300 -0.168 0.000 2.578 75 W HA 0.472 5.137 4.660 0.007 0.000 0.353 75 W C 0.461 176.715 176.519 -0.441 0.000 1.088 75 W CA 0.084 57.290 57.345 -0.232 0.000 1.235 75 W CB 2.362 31.712 29.460 -0.184 0.000 1.362 75 W HN 0.946 nan 8.180 nan 0.000 0.592 76 T N -0.479 113.428 114.554 -1.078 0.000 3.040 76 T HA 0.286 4.640 4.350 0.008 0.000 0.266 76 T C -0.225 174.136 174.700 -0.566 0.000 1.005 76 T CA -0.108 61.465 62.100 -0.879 0.000 0.906 76 T CB 0.133 68.611 68.868 -0.651 0.000 1.082 76 T HN 0.296 nan 8.240 nan 0.000 0.531 77 K N 1.538 121.525 120.400 -0.689 0.000 2.323 77 K HA 0.667 4.992 4.320 0.008 0.000 0.259 77 K C -0.807 175.903 176.600 0.184 0.000 0.947 77 K CA -0.567 55.570 56.287 -0.250 0.000 0.819 77 K CB 2.156 34.253 32.500 -0.672 0.000 1.109 77 K HN -0.031 nan 8.250 nan 0.000 0.429 78 S N 0.940 116.756 115.700 0.194 0.000 2.632 78 S HA 0.736 5.211 4.470 0.008 0.000 0.271 78 S C 0.605 175.409 174.600 0.340 0.000 1.260 78 S CA 0.359 58.650 58.200 0.152 0.000 1.010 78 S CB 1.392 64.509 63.200 -0.138 0.000 0.965 78 S HN 0.960 nan 8.310 nan 0.000 0.534 79 G N 0.966 109.935 108.800 0.283 0.000 2.545 79 G HA2 0.054 4.019 3.960 0.008 0.000 0.211 79 G HA3 0.054 4.019 3.960 0.008 0.000 0.211 79 G C -0.037 174.931 174.900 0.113 0.000 1.167 79 G CA -0.263 44.955 45.100 0.198 0.000 1.151 79 G HN 1.299 nan 8.290 nan 0.000 0.581 80 A N 0.301 123.023 122.820 -0.162 0.000 3.048 80 A HA 0.608 4.932 4.320 0.008 0.000 0.264 80 A C -0.368 176.730 177.584 -0.810 0.000 1.796 80 A CA 0.470 52.266 52.037 -0.400 0.000 1.445 80 A CB -1.192 17.584 19.000 -0.374 0.000 1.074 80 A HN 1.054 nan 8.150 nan 0.000 0.621 81 Y N -0.083 120.215 120.300 -0.004 0.000 2.490 81 Y HA 0.170 4.724 4.550 0.007 0.000 0.346 81 Y C 0.646 176.437 175.900 -0.183 0.000 1.023 81 Y CA -0.701 57.335 58.100 -0.107 0.000 1.142 81 Y CB 0.347 38.745 38.460 -0.103 0.000 1.126 81 Y HN 0.286 nan 8.280 nan 0.000 0.647 82 T N 1.248 115.757 114.554 -0.074 0.000 2.849 82 T HA 0.253 4.608 4.350 0.008 0.000 0.289 82 T C 1.274 175.904 174.700 -0.115 0.000 1.010 82 T CA 1.977 64.028 62.100 -0.082 0.000 1.161 82 T CB 0.313 69.135 68.868 -0.076 0.000 0.989 82 T HN 1.045 nan 8.240 nan 0.000 0.523 83 G N 2.880 111.611 108.800 -0.114 0.000 2.217 83 G HA2 -0.189 3.776 3.960 0.008 0.000 0.246 83 G HA3 -0.189 3.776 3.960 0.008 0.000 0.246 83 G C -0.001 174.785 174.900 -0.191 0.000 0.990 83 G CA -0.354 44.666 45.100 -0.134 0.000 0.627 83 G HN 0.628 nan 8.290 nan 0.000 0.522 84 E N 0.099 120.153 120.200 -0.243 0.000 2.277 84 E HA 0.587 4.942 4.350 0.008 0.000 0.274 84 E C -0.116 176.345 176.600 -0.232 0.000 1.022 84 E CA -0.523 55.697 56.400 -0.299 0.000 0.853 84 E CB 2.150 31.500 29.700 -0.584 0.000 1.086 84 E HN 0.208 nan 8.360 nan 0.000 0.397 85 V N 2.780 122.501 119.914 -0.322 0.000 2.357 85 V HA 0.108 4.233 4.120 0.008 0.000 0.284 85 V C -0.015 176.023 176.094 -0.092 0.000 1.018 85 V CA -0.661 61.401 62.300 -0.398 0.000 0.841 85 V CB 0.929 32.052 31.823 -1.168 0.000 0.991 85 V HN 0.607 nan 8.190 nan 0.000 0.437 86 H N 3.066 122.106 119.070 -0.050 0.000 2.615 86 H HA 0.249 4.810 4.556 0.007 0.000 0.363 86 H C 0.987 176.313 175.328 -0.004 0.000 1.148 86 H CA 0.192 56.258 56.048 0.029 0.000 1.401 86 H CB 1.646 31.425 29.762 0.029 0.000 1.461 86 H HN 0.355 nan 8.280 nan 0.000 0.588 87 V N 3.556 123.298 119.914 -0.286 0.000 2.324 87 V HA -0.280 3.845 4.120 0.008 0.000 0.250 87 V C 2.369 178.522 176.094 0.098 0.000 1.060 87 V CA 2.450 64.689 62.300 -0.103 0.000 1.042 87 V CB -1.015 30.674 31.823 -0.223 0.000 0.650 87 V HN 1.056 nan 8.190 nan 0.000 0.450 88 G N -1.109 107.921 108.800 0.383 0.000 2.448 88 G HA2 -0.257 3.707 3.960 0.008 0.000 0.219 88 G HA3 -0.257 3.707 3.960 0.008 0.000 0.219 88 G C 1.555 176.515 174.900 0.099 0.000 1.127 88 G CA 1.000 46.225 45.100 0.208 0.000 0.766 88 G HN 0.479 nan 8.290 nan 0.000 0.552 89 M N -0.127 119.536 119.600 0.105 0.000 2.200 89 M HA 0.143 4.628 4.480 0.008 0.000 0.265 89 M C 2.451 178.770 176.300 0.032 0.000 1.066 89 M CA 0.831 56.154 55.300 0.037 0.000 1.127 89 M CB -0.307 32.296 32.600 0.005 0.000 1.379 89 M HN 0.133 nan 8.290 nan 0.000 0.420 90 L N -0.619 120.631 121.223 0.046 0.000 2.017 90 L HA -0.164 4.180 4.340 0.008 0.000 0.208 90 L C 2.464 179.355 176.870 0.035 0.000 1.073 90 L CA 0.909 55.780 54.840 0.052 0.000 0.745 90 L CB -0.865 41.233 42.059 0.065 0.000 0.894 90 L HN 0.127 nan 8.230 nan 0.000 0.432 91 V N 0.164 120.094 119.914 0.027 0.000 2.343 91 V HA -0.312 3.812 4.120 0.008 0.000 0.247 91 V C 2.218 178.320 176.094 0.014 0.000 1.051 91 V CA 2.156 64.464 62.300 0.014 0.000 1.036 91 V CB -0.557 31.271 31.823 0.009 0.000 0.654 91 V HN 0.484 nan 8.190 nan 0.000 0.451 92 D N -0.489 119.921 120.400 0.017 0.000 2.149 92 D HA -0.187 4.457 4.640 0.008 0.000 0.198 92 D C 1.700 178.008 176.300 0.012 0.000 0.990 92 D CA 1.554 55.560 54.000 0.010 0.000 0.839 92 D CB -0.236 40.568 40.800 0.006 0.000 0.948 92 D HN 0.490 nan 8.370 nan 0.000 0.460 93 C N 0.467 119.779 119.300 0.019 0.000 2.578 93 C HA 0.227 4.692 4.460 0.008 0.000 0.285 93 C C 0.528 175.533 174.990 0.026 0.000 1.297 93 C CA -0.144 58.888 59.018 0.023 0.000 1.690 93 C CB -1.778 25.980 27.740 0.030 0.000 1.773 93 C HN 0.415 nan 8.230 nan 0.000 0.594 94 Q N -0.876 118.937 119.800 0.021 0.000 2.494 94 Q HA -0.167 4.177 4.340 0.008 0.000 0.272 94 Q C -0.281 175.735 176.000 0.027 0.000 1.145 94 Q CA 0.227 56.042 55.803 0.021 0.000 0.943 94 Q CB -1.534 27.217 28.738 0.021 0.000 1.338 94 Q HN 0.542 nan 8.270 nan 0.000 0.492 95 V N 1.677 121.609 119.914 0.031 0.000 2.408 95 V HA 0.100 4.225 4.120 0.008 0.000 0.267 95 V C -0.646 175.467 176.094 0.032 0.000 1.047 95 V CA -0.618 61.707 62.300 0.041 0.000 0.937 95 V CB 1.066 32.920 31.823 0.053 0.000 0.999 95 V HN 0.179 nan 8.190 nan 0.000 0.472 96 P HA -0.005 nan 4.420 nan 0.000 0.224 96 P C -0.155 177.097 177.300 -0.080 0.000 1.157 96 P CA 0.828 63.930 63.100 0.004 0.000 0.799 96 P CB 0.450 32.191 31.700 0.068 0.000 0.809 97 Y N -1.375 118.909 120.300 -0.027 0.000 2.598 97 Y HA 0.557 5.111 4.550 0.007 0.000 0.340 97 Y C -0.195 175.680 175.900 -0.042 0.000 1.038 97 Y CA -0.923 57.155 58.100 -0.037 0.000 1.100 97 Y CB 2.459 40.891 38.460 -0.046 0.000 1.281 97 Y HN -0.360 nan 8.280 nan 0.000 0.488 98 V N 3.763 123.774 119.914 0.161 0.000 2.891 98 V HA 0.504 4.629 4.120 0.008 0.000 0.304 98 V C -1.395 174.739 176.094 0.066 0.000 1.171 98 V CA -0.725 61.618 62.300 0.071 0.000 0.943 98 V CB 1.736 33.576 31.823 0.029 0.000 1.037 98 V HN 0.638 nan 8.190 nan 0.000 0.427 99 I N 7.034 127.614 120.570 0.017 0.000 2.342 99 I HA 0.472 4.647 4.170 0.008 0.000 0.291 99 I C -0.534 175.590 176.117 0.012 0.000 1.010 99 I CA -0.233 61.076 61.300 0.014 0.000 1.308 99 I CB 1.225 39.215 38.000 -0.017 0.000 1.400 99 I HN 0.399 nan 8.210 nan 0.000 0.488 100 L N 4.974 126.207 121.223 0.017 0.000 2.401 100 L HA 0.570 4.915 4.340 0.008 0.000 0.266 100 L C 0.795 177.677 176.870 0.019 0.000 0.991 100 L CA -0.659 54.187 54.840 0.011 0.000 0.818 100 L CB 1.942 43.988 42.059 -0.022 0.000 1.321 100 L HN 0.844 nan 8.230 nan 0.000 0.413 101 G N 0.231 109.052 108.800 0.035 0.000 2.160 101 G HA2 -0.265 3.700 3.960 0.008 0.000 0.251 101 G HA3 -0.265 3.700 3.960 0.008 0.000 0.251 101 G C 0.304 175.228 174.900 0.039 0.000 1.008 101 G CA 0.110 45.229 45.100 0.032 0.000 0.724 101 G HN 0.800 nan 8.290 nan 0.000 0.514 102 H N 1.240 120.302 119.070 -0.013 0.000 2.972 102 H HA 0.224 4.785 4.556 0.008 0.000 0.343 102 H C 2.110 177.433 175.328 -0.009 0.000 1.054 102 H CA 1.157 57.191 56.048 -0.023 0.000 1.412 102 H CB 0.912 30.656 29.762 -0.030 0.000 1.385 102 H HN 0.407 nan 8.280 nan 0.000 0.600 103 S N 3.017 118.520 115.700 -0.328 0.000 2.402 103 S HA -0.211 4.263 4.470 0.008 0.000 0.233 103 S C 1.580 176.228 174.600 0.080 0.000 1.030 103 S CA 1.640 59.768 58.200 -0.119 0.000 1.003 103 S CB -0.158 62.909 63.200 -0.221 0.000 0.813 103 S HN 0.768 nan 8.310 nan 0.000 0.477 104 E N 0.925 121.324 120.200 0.332 0.000 2.150 104 E HA -0.022 4.333 4.350 0.008 0.000 0.193 104 E C 2.521 179.264 176.600 0.238 0.000 0.985 104 E CA 0.912 57.459 56.400 0.245 0.000 0.814 104 E CB -0.044 29.798 29.700 0.237 0.000 0.752 104 E HN 0.551 nan 8.360 nan 0.000 0.466 105 R N 0.098 120.761 120.500 0.271 0.000 2.127 105 R HA 0.087 4.432 4.340 0.008 0.000 0.217 105 R C 2.244 178.665 176.300 0.202 0.000 1.074 105 R CA 0.449 56.735 56.100 0.310 0.000 0.991 105 R CB -0.032 30.382 30.300 0.189 0.000 0.895 105 R HN 0.053 nan 8.270 nan 0.000 0.450 106 R N 0.700 121.273 120.500 0.122 0.000 2.092 106 R HA -0.109 4.235 4.340 0.008 0.000 0.231 106 R C 2.235 178.559 176.300 0.041 0.000 1.119 106 R CA 1.424 57.573 56.100 0.082 0.000 0.970 106 R CB 0.005 30.335 30.300 0.050 0.000 0.864 106 R HN 0.334 nan 8.270 nan 0.000 0.440 107 Q N -0.010 119.790 119.800 -0.000 0.000 2.084 107 Q HA 0.034 4.378 4.340 0.008 0.000 0.194 107 Q C 2.212 178.045 176.000 -0.280 0.000 0.969 107 Q CA 0.904 56.664 55.803 -0.072 0.000 0.829 107 Q CB 0.111 28.824 28.738 -0.040 0.000 0.904 107 Q HN 0.282 nan 8.270 nan 0.000 0.464 108 I N -0.194 120.196 120.570 -0.298 0.000 2.315 108 I HA -0.181 3.993 4.170 0.008 0.000 0.248 108 I C 1.024 176.554 176.117 -0.979 0.000 1.117 108 I CA 1.230 62.157 61.300 -0.622 0.000 1.404 108 I CB 0.065 37.679 38.000 -0.643 0.000 1.071 108 I HN 0.091 nan 8.210 nan 0.000 0.419 109 F N -0.038 119.754 119.950 -0.264 0.000 2.647 109 F HA 0.254 4.786 4.527 0.009 0.000 0.300 109 F C 0.402 176.156 175.800 -0.077 0.000 1.106 109 F CA -0.418 57.481 58.000 -0.167 0.000 1.313 109 F CB -0.477 38.503 39.000 -0.033 0.000 1.007 109 F HN 0.066 nan 8.300 nan 0.000 0.536 110 H N -0.001 119.140 119.070 0.119 0.000 2.655 110 H HA -0.195 4.365 4.556 0.008 0.000 0.313 110 H C -0.068 175.332 175.328 0.120 0.000 1.141 110 H CA 0.487 56.593 56.048 0.096 0.000 1.138 110 H CB -1.907 27.898 29.762 0.071 0.000 1.446 110 H HN 0.514 nan 8.280 nan 0.000 0.415 111 E N 1.326 121.644 120.200 0.196 0.000 2.257 111 E HA 0.264 4.619 4.350 0.008 0.000 0.278 111 E C 0.718 177.387 176.600 0.116 0.000 1.049 111 E CA 0.024 56.520 56.400 0.160 0.000 0.876 111 E CB 0.909 30.695 29.700 0.142 0.000 1.035 111 E HN 0.474 nan 8.360 nan 0.000 0.419 112 S N 3.098 118.857 115.700 0.098 0.000 2.655 112 S HA 0.139 4.613 4.470 0.008 0.000 0.265 112 S C 1.001 175.626 174.600 0.042 0.000 1.240 112 S CA -0.734 57.507 58.200 0.069 0.000 0.986 112 S CB 0.914 64.151 63.200 0.061 0.000 0.985 112 S HN 0.412 nan 8.310 nan 0.000 0.562 113 N N 1.278 119.997 118.700 0.031 0.000 2.104 113 N HA -0.108 4.637 4.740 0.008 0.000 0.190 113 N C 1.490 177.003 175.510 0.005 0.000 1.024 113 N CA 1.717 54.776 53.050 0.014 0.000 0.853 113 N CB -0.724 37.771 38.487 0.014 0.000 1.008 113 N HN 0.702 nan 8.380 nan 0.000 0.424 114 E N 0.878 121.084 120.200 0.010 0.000 2.107 114 E HA -0.061 4.294 4.350 0.008 0.000 0.191 114 E C 1.999 178.587 176.600 -0.020 0.000 0.982 114 E CA 0.765 57.164 56.400 -0.002 0.000 0.809 114 E CB -0.194 29.509 29.700 0.006 0.000 0.756 114 E HN 0.475 nan 8.360 nan 0.000 0.459 115 Q N -0.110 119.685 119.800 -0.008 0.000 2.119 115 Q HA -0.064 4.280 4.340 0.008 0.000 0.201 115 Q C 2.157 178.131 176.000 -0.044 0.000 0.972 115 Q CA 1.118 56.904 55.803 -0.027 0.000 0.847 115 Q CB 0.054 28.805 28.738 0.022 0.000 0.903 115 Q HN 0.153 nan 8.270 nan 0.000 0.433 116 V N 0.919 120.821 119.914 -0.019 0.000 2.358 116 V HA -0.247 3.878 4.120 0.008 0.000 0.246 116 V C 2.256 178.312 176.094 -0.063 0.000 1.047 116 V CA 1.755 64.037 62.300 -0.030 0.000 1.035 116 V CB -0.862 30.953 31.823 -0.013 0.000 0.658 116 V HN 0.382 nan 8.190 nan 0.000 0.452 117 A N 0.049 122.834 122.820 -0.059 0.000 1.933 117 A HA -0.270 4.055 4.320 0.008 0.000 0.218 117 A C 2.182 179.709 177.584 -0.095 0.000 1.175 117 A CA 2.130 54.123 52.037 -0.073 0.000 0.628 117 A CB -0.489 18.486 19.000 -0.043 0.000 0.814 117 A HN 0.572 nan 8.150 nan 0.000 0.444 118 E N 0.366 120.505 120.200 -0.101 0.000 2.077 118 E HA -0.158 4.197 4.350 0.008 0.000 0.193 118 E C 1.918 178.416 176.600 -0.170 0.000 0.989 118 E CA 1.804 58.124 56.400 -0.134 0.000 0.800 118 E CB -0.224 29.383 29.700 -0.156 0.000 0.746 118 E HN 0.618 nan 8.360 nan 0.000 0.452 119 K N -0.317 119.982 120.400 -0.168 0.000 2.057 119 K HA -0.086 4.238 4.320 0.008 0.000 0.207 119 K C 2.150 178.660 176.600 -0.151 0.000 1.049 119 K CA 1.395 57.577 56.287 -0.175 0.000 0.931 119 K CB -0.169 32.255 32.500 -0.126 0.000 0.714 119 K HN 0.041 nan 8.250 nan 0.000 0.440 120 V N 2.111 121.943 119.914 -0.137 0.000 2.295 120 V HA -0.283 3.841 4.120 0.008 0.000 0.246 120 V C 2.427 178.422 176.094 -0.164 0.000 1.049 120 V CA 1.795 64.002 62.300 -0.155 0.000 1.024 120 V CB -0.454 31.260 31.823 -0.182 0.000 0.648 120 V HN 0.364 nan 8.190 nan 0.000 0.447 121 K N 0.137 120.446 120.400 -0.151 0.000 2.009 121 K HA -0.187 4.138 4.320 0.008 0.000 0.210 121 K C 2.073 178.598 176.600 -0.125 0.000 1.049 121 K CA 2.102 58.310 56.287 -0.133 0.000 0.929 121 K CB -0.296 32.139 32.500 -0.108 0.000 0.714 121 K HN 0.314 nan 8.250 nan 0.000 0.440 122 V N 1.387 121.217 119.914 -0.139 0.000 2.343 122 V HA -0.232 3.892 4.120 0.008 0.000 0.247 122 V C 2.520 178.538 176.094 -0.126 0.000 1.051 122 V CA 1.915 64.133 62.300 -0.137 0.000 1.036 122 V CB -0.750 30.957 31.823 -0.192 0.000 0.654 122 V HN 0.537 nan 8.190 nan 0.000 0.451 123 A N 0.084 122.820 122.820 -0.139 0.000 1.877 123 A HA -0.172 4.152 4.320 0.008 0.000 0.216 123 A C 2.179 179.695 177.584 -0.114 0.000 1.186 123 A CA 1.978 53.943 52.037 -0.121 0.000 0.620 123 A CB -0.533 18.397 19.000 -0.118 0.000 0.822 123 A HN 0.504 nan 8.150 nan 0.000 0.443 124 I N -0.315 120.178 120.570 -0.127 0.000 2.315 124 I HA -0.198 3.977 4.170 0.008 0.000 0.248 124 I C 1.686 177.746 176.117 -0.094 0.000 1.117 124 I CA 1.250 62.475 61.300 -0.125 0.000 1.404 124 I CB -0.427 37.483 38.000 -0.149 0.000 1.071 124 I HN 0.244 nan 8.210 nan 0.000 0.419 125 D N 1.148 121.498 120.400 -0.084 0.000 2.218 125 D HA -0.108 4.537 4.640 0.008 0.000 0.204 125 D C 2.063 178.334 176.300 -0.049 0.000 0.976 125 D CA 1.334 55.298 54.000 -0.060 0.000 0.853 125 D CB 0.103 40.869 40.800 -0.056 0.000 0.939 125 D HN 0.349 nan 8.370 nan 0.000 0.481 126 A N -0.585 122.203 122.820 -0.052 0.000 2.218 126 A HA 0.395 4.720 4.320 0.008 0.000 0.209 126 A C 1.756 179.314 177.584 -0.043 0.000 1.168 126 A CA 1.185 53.201 52.037 -0.036 0.000 0.804 126 A CB 0.123 19.108 19.000 -0.024 0.000 0.834 126 A HN 0.257 nan 8.150 nan 0.000 0.482 127 G N -1.505 107.258 108.800 -0.062 0.000 2.179 127 G HA2 -0.173 3.792 3.960 0.008 0.000 0.220 127 G HA3 -0.173 3.792 3.960 0.008 0.000 0.220 127 G C 0.124 174.962 174.900 -0.103 0.000 0.990 127 G CA 0.054 45.112 45.100 -0.071 0.000 0.646 127 G HN 0.367 nan 8.290 nan 0.000 0.517 128 L N 0.655 121.810 121.223 -0.114 0.000 2.436 128 L HA 0.429 4.774 4.340 0.008 0.000 0.265 128 L C 0.916 177.639 176.870 -0.245 0.000 1.168 128 L CA -0.163 54.581 54.840 -0.161 0.000 0.815 128 L CB 0.666 42.654 42.059 -0.119 0.000 1.109 128 L HN 0.034 nan 8.230 nan 0.000 0.462 129 K N 1.303 121.443 120.400 -0.433 0.000 2.110 129 K HA 0.625 4.950 4.320 0.008 0.000 0.263 129 K C -1.107 175.225 176.600 -0.447 0.000 0.975 129 K CA -0.657 55.269 56.287 -0.601 0.000 0.895 129 K CB 2.132 33.857 32.500 -1.292 0.000 1.060 129 K HN 0.230 nan 8.250 nan 0.000 0.448 130 V N 3.509 123.309 119.914 -0.190 0.000 2.735 130 V HA 0.394 4.519 4.120 0.008 0.000 0.310 130 V C -0.429 175.731 176.094 0.109 0.000 1.061 130 V CA -0.853 61.440 62.300 -0.011 0.000 0.913 130 V CB 1.894 33.662 31.823 -0.091 0.000 1.005 130 V HN 0.642 nan 8.190 nan 0.000 0.428 131 I N 3.804 124.454 120.570 0.134 0.000 2.337 131 I HA 0.547 4.722 4.170 0.008 0.000 0.285 131 I C 0.467 176.601 176.117 0.028 0.000 1.041 131 I CA -0.327 61.025 61.300 0.086 0.000 1.199 131 I CB 1.350 39.391 38.000 0.068 0.000 1.370 131 I HN 0.714 nan 8.210 nan 0.000 0.470 132 A N 6.368 129.188 122.820 -0.001 0.000 2.269 132 A HA 0.470 4.794 4.320 0.008 0.000 0.302 132 A C -0.268 177.307 177.584 -0.016 0.000 1.266 132 A CA -0.336 51.683 52.037 -0.030 0.000 0.894 132 A CB 0.174 19.125 19.000 -0.082 0.000 1.147 132 A HN 0.763 nan 8.150 nan 0.000 0.537 133 C N 3.597 122.884 119.300 -0.023 0.000 2.388 133 C HA 0.707 5.172 4.460 0.008 0.000 0.362 133 C C 0.482 175.445 174.990 -0.044 0.000 1.266 133 C CA -0.368 58.620 59.018 -0.049 0.000 2.028 133 C CB -1.042 26.638 27.740 -0.099 0.000 2.440 133 C HN 0.755 nan 8.230 nan 0.000 0.547 134 I N 0.559 121.113 120.570 -0.025 0.000 3.074 134 I HA 1.029 5.203 4.170 0.008 0.000 0.310 134 I C -0.182 175.967 176.117 0.053 0.000 1.153 134 I CA -0.537 60.774 61.300 0.018 0.000 0.993 134 I CB 2.294 40.321 38.000 0.044 0.000 1.237 134 I HN 0.824 nan 8.210 nan 0.000 0.443 135 G N 2.132 110.995 108.800 0.105 0.000 2.368 135 G HA2 0.312 4.276 3.960 0.008 0.000 0.303 135 G HA3 0.312 4.276 3.960 0.008 0.000 0.303 135 G C -1.929 173.066 174.900 0.158 0.000 1.590 135 G CA -0.676 44.517 45.100 0.155 0.000 0.938 135 G HN 1.016 nan 8.290 nan 0.000 0.675 136 E N 0.196 120.565 120.200 0.281 0.000 2.222 136 E HA 0.685 5.040 4.350 0.008 0.000 0.272 136 E C 0.527 177.283 176.600 0.259 0.000 0.982 136 E CA -0.064 56.471 56.400 0.224 0.000 0.842 136 E CB 1.501 31.320 29.700 0.198 0.000 1.144 136 E HN 0.812 nan 8.360 nan 0.000 0.397 137 T N -1.179 113.478 114.554 0.172 0.000 2.770 137 T HA 0.099 4.454 4.350 0.008 0.000 0.281 137 T C 1.108 175.940 174.700 0.219 0.000 0.981 137 T CA -0.098 62.102 62.100 0.167 0.000 0.955 137 T CB 1.049 69.975 68.868 0.097 0.000 1.060 137 T HN 0.675 nan 8.240 nan 0.000 0.531 138 E N 0.171 120.493 120.200 0.204 0.000 2.051 138 E HA -0.137 4.218 4.350 0.008 0.000 0.192 138 E C 2.351 179.012 176.600 0.100 0.000 0.991 138 E CA 1.102 57.622 56.400 0.201 0.000 0.799 138 E CB -0.579 29.217 29.700 0.160 0.000 0.748 138 E HN 0.771 nan 8.360 nan 0.000 0.449 139 A N 0.860 123.725 122.820 0.075 0.000 1.902 139 A HA -0.246 4.079 4.320 0.008 0.000 0.217 139 A C 2.066 179.666 177.584 0.027 0.000 1.181 139 A CA 1.679 53.742 52.037 0.043 0.000 0.623 139 A CB -0.528 18.495 19.000 0.040 0.000 0.818 139 A HN 0.344 nan 8.150 nan 0.000 0.443 140 Q N -1.151 118.672 119.800 0.038 0.000 2.119 140 Q HA -0.144 4.201 4.340 0.008 0.000 0.201 140 Q C 2.374 178.361 176.000 -0.022 0.000 0.972 140 Q CA 1.457 57.271 55.803 0.018 0.000 0.847 140 Q CB -0.175 28.588 28.738 0.041 0.000 0.903 140 Q HN 0.682 nan 8.270 nan 0.000 0.433 141 R N 0.796 121.269 120.500 -0.045 0.000 2.075 141 R HA -0.078 4.267 4.340 0.008 0.000 0.232 141 R C 2.111 178.331 176.300 -0.132 0.000 1.126 141 R CA 0.929 56.932 56.100 -0.161 0.000 0.963 141 R CB -0.092 29.994 30.300 -0.356 0.000 0.858 141 R HN 0.237 nan 8.270 nan 0.000 0.435 142 I N 0.680 121.206 120.570 -0.072 0.000 2.361 142 I HA -0.208 3.967 4.170 0.008 0.000 0.251 142 I C 2.007 178.096 176.117 -0.045 0.000 1.133 142 I CA 1.224 62.494 61.300 -0.051 0.000 1.413 142 I CB -0.208 37.783 38.000 -0.014 0.000 1.073 142 I HN 0.238 nan 8.210 nan 0.000 0.424 143 A N 0.093 122.891 122.820 -0.037 0.000 2.259 143 A HA -0.009 4.316 4.320 0.008 0.000 0.208 143 A C 0.753 178.310 177.584 -0.044 0.000 1.201 143 A CA 0.071 52.090 52.037 -0.030 0.000 0.824 143 A CB -0.416 18.575 19.000 -0.015 0.000 0.838 143 A HN 0.580 nan 8.150 nan 0.000 0.485 144 N N -0.389 118.271 118.700 -0.068 0.000 2.740 144 N HA -0.181 4.564 4.740 0.008 0.000 0.248 144 N C -0.014 175.449 175.510 -0.078 0.000 1.062 144 N CA 1.328 54.328 53.050 -0.084 0.000 0.704 144 N CB -1.463 36.981 38.487 -0.070 0.000 0.968 144 N HN 0.833 nan 8.380 nan 0.000 0.547 145 Q N -1.404 118.355 119.800 -0.068 0.000 2.172 145 Q HA 0.178 4.523 4.340 0.008 0.000 0.217 145 Q C 1.227 177.191 176.000 -0.061 0.000 0.832 145 Q CA -0.032 55.739 55.803 -0.052 0.000 1.010 145 Q CB 0.423 29.148 28.738 -0.021 0.000 1.133 145 Q HN 0.233 nan 8.270 nan 0.000 0.489 146 T N 1.570 116.065 114.554 -0.097 0.000 2.607 146 T HA -0.227 4.127 4.350 0.008 0.000 0.267 146 T C 1.488 176.111 174.700 -0.127 0.000 1.049 146 T CA 1.715 63.761 62.100 -0.091 0.000 1.162 146 T CB -0.042 68.742 68.868 -0.140 0.000 0.863 146 T HN 0.410 nan 8.240 nan 0.000 0.424 147 E N 0.715 120.747 120.200 -0.280 0.000 2.077 147 E HA -0.159 4.195 4.350 0.008 0.000 0.193 147 E C 2.395 178.924 176.600 -0.119 0.000 0.989 147 E CA 1.187 57.284 56.400 -0.506 0.000 0.800 147 E CB -0.179 29.015 29.700 -0.844 0.000 0.746 147 E HN 0.548 nan 8.360 nan 0.000 0.452 148 E N 0.596 120.761 120.200 -0.059 0.000 2.077 148 E HA -0.158 4.197 4.350 0.008 0.000 0.193 148 E C 2.169 178.794 176.600 0.042 0.000 0.989 148 E CA 0.971 57.388 56.400 0.029 0.000 0.800 148 E CB -0.199 29.509 29.700 0.014 0.000 0.746 148 E HN 0.024 nan 8.360 nan 0.000 0.452 149 V N 0.246 120.174 119.914 0.022 0.000 2.307 149 V HA -0.223 3.902 4.120 0.008 0.000 0.245 149 V C 2.209 178.322 176.094 0.032 0.000 1.045 149 V CA 1.388 63.708 62.300 0.033 0.000 1.024 149 V CB -0.377 31.473 31.823 0.044 0.000 0.651 149 V HN 0.146 nan 8.190 nan 0.000 0.449 150 V N 0.246 120.190 119.914 0.049 0.000 2.358 150 V HA -0.232 3.893 4.120 0.008 0.000 0.246 150 V C 2.688 178.721 176.094 -0.101 0.000 1.047 150 V CA 1.893 64.213 62.300 0.033 0.000 1.035 150 V CB -1.064 30.829 31.823 0.117 0.000 0.658 150 V HN 0.556 nan 8.190 nan 0.000 0.452 151 A N 0.084 122.893 122.820 -0.018 0.000 1.902 151 A HA -0.143 4.181 4.320 0.008 0.000 0.217 151 A C 2.437 179.923 177.584 -0.164 0.000 1.181 151 A CA 2.135 54.063 52.037 -0.182 0.000 0.623 151 A CB -0.792 18.380 19.000 0.287 0.000 0.818 151 A HN 0.569 nan 8.150 nan 0.000 0.443 152 A N -0.787 122.022 122.820 -0.019 0.000 1.902 152 A HA -0.220 4.104 4.320 0.008 0.000 0.217 152 A C 2.130 179.687 177.584 -0.045 0.000 1.181 152 A CA 1.716 53.759 52.037 0.009 0.000 0.623 152 A CB -0.571 18.448 19.000 0.033 0.000 0.818 152 A HN 0.662 nan 8.150 nan 0.000 0.443 153 Q N -0.554 119.197 119.800 -0.082 0.000 2.084 153 Q HA -0.069 4.276 4.340 0.008 0.000 0.202 153 Q C 2.090 177.998 176.000 -0.152 0.000 0.978 153 Q CA 1.413 57.166 55.803 -0.083 0.000 0.844 153 Q CB -0.291 28.413 28.738 -0.057 0.000 0.898 153 Q HN 0.676 nan 8.270 nan 0.000 0.426 154 L N 0.562 121.572 121.223 -0.356 0.000 2.056 154 L HA -0.181 4.164 4.340 0.008 0.000 0.207 154 L C 2.534 179.191 176.870 -0.354 0.000 1.078 154 L CA 1.111 55.611 54.840 -0.567 0.000 0.749 154 L CB -0.343 40.838 42.059 -1.463 0.000 0.901 154 L HN 0.163 nan 8.230 nan 0.000 0.433 155 K N 0.419 120.701 120.400 -0.197 0.000 2.057 155 K HA -0.191 4.134 4.320 0.008 0.000 0.207 155 K C 2.145 178.847 176.600 0.170 0.000 1.049 155 K CA 1.305 57.748 56.287 0.260 0.000 0.931 155 K CB -0.078 32.612 32.500 0.316 0.000 0.714 155 K HN 0.260 nan 8.250 nan 0.000 0.440 156 A N 1.338 124.199 122.820 0.068 0.000 1.908 156 A HA -0.162 4.163 4.320 0.008 0.000 0.218 156 A C 2.080 179.693 177.584 0.048 0.000 1.181 156 A CA 1.598 53.666 52.037 0.051 0.000 0.627 156 A CB -0.567 18.443 19.000 0.016 0.000 0.818 156 A HN 0.352 nan 8.150 nan 0.000 0.445 157 I N -0.567 120.024 120.570 0.035 0.000 2.202 157 I HA -0.232 3.943 4.170 0.008 0.000 0.242 157 I C 2.427 178.602 176.117 0.096 0.000 1.091 157 I CA 1.659 62.961 61.300 0.003 0.000 1.368 157 I CB -0.407 37.553 38.000 -0.065 0.000 1.058 157 I HN 0.401 nan 8.210 nan 0.000 0.410 158 N N 1.262 120.153 118.700 0.319 0.000 2.166 158 N HA -0.185 4.560 4.740 0.008 0.000 0.186 158 N C 1.545 177.226 175.510 0.286 0.000 1.019 158 N CA 1.363 54.711 53.050 0.498 0.000 0.856 158 N CB -0.147 38.771 38.487 0.719 0.000 0.993 158 N HN 0.204 nan 8.380 nan 0.000 0.426 159 N N -0.026 118.798 118.700 0.206 0.000 2.289 159 N HA -0.079 4.665 4.740 0.008 0.000 0.184 159 N C 1.189 176.748 175.510 0.082 0.000 1.016 159 N CA 1.113 54.242 53.050 0.131 0.000 0.872 159 N CB -0.273 38.277 38.487 0.105 0.000 0.973 159 N HN 0.378 nan 8.380 nan 0.000 0.433 160 A N 0.750 123.606 122.820 0.059 0.000 2.081 160 A HA 0.167 4.491 4.320 0.008 0.000 0.214 160 A C 1.228 178.810 177.584 -0.003 0.000 1.158 160 A CA 0.112 52.155 52.037 0.010 0.000 0.724 160 A CB -0.080 18.905 19.000 -0.025 0.000 0.826 160 A HN 0.355 nan 8.150 nan 0.000 0.463 161 I N -3.094 117.485 120.570 0.014 0.000 3.067 161 I HA 0.667 4.842 4.170 0.008 0.000 0.312 161 I C 0.079 176.243 176.117 0.077 0.000 1.073 161 I CA -0.794 60.502 61.300 -0.007 0.000 1.016 161 I CB 2.065 39.988 38.000 -0.128 0.000 1.227 161 I HN 0.052 nan 8.210 nan 0.000 0.456 162 S N 1.387 117.125 115.700 0.065 0.000 2.669 162 S HA 0.270 4.745 4.470 0.008 0.000 0.270 162 S C 0.835 175.562 174.600 0.212 0.000 1.225 162 S CA -0.484 57.780 58.200 0.108 0.000 0.991 162 S CB 1.621 64.858 63.200 0.061 0.000 0.987 162 S HN 0.902 nan 8.310 nan 0.000 0.552 163 K N 0.389 120.903 120.400 0.190 0.000 2.057 163 K HA -0.162 4.162 4.320 0.008 0.000 0.207 163 K C 1.483 178.222 176.600 0.232 0.000 1.049 163 K CA 1.785 58.206 56.287 0.223 0.000 0.931 163 K CB -0.323 32.231 32.500 0.091 0.000 0.714 163 K HN 0.671 nan 8.250 nan 0.000 0.440 164 E N 0.418 120.701 120.200 0.138 0.000 2.150 164 E HA -0.108 4.246 4.350 0.008 0.000 0.193 164 E C 1.747 178.407 176.600 0.100 0.000 0.985 164 E CA 1.149 57.610 56.400 0.102 0.000 0.814 164 E CB -0.278 29.455 29.700 0.055 0.000 0.752 164 E HN 0.439 nan 8.360 nan 0.000 0.466 165 A N -0.064 122.803 122.820 0.080 0.000 2.024 165 A HA -0.168 4.157 4.320 0.008 0.000 0.220 165 A C 1.639 179.196 177.584 -0.045 0.000 1.164 165 A CA 1.044 53.069 52.037 -0.019 0.000 0.643 165 A CB -1.014 17.932 19.000 -0.090 0.000 0.806 165 A HN 0.391 nan 8.150 nan 0.000 0.451 166 W N 0.361 121.664 121.300 0.006 0.000 2.468 166 W HA -0.053 4.612 4.660 0.009 0.000 0.262 166 W C 2.078 178.603 176.519 0.009 0.000 1.241 166 W CA 1.348 58.702 57.345 0.015 0.000 1.232 166 W CB 0.037 29.515 29.460 0.029 0.000 1.124 166 W HN 0.272 nan 8.180 nan 0.000 0.597 167 K N -0.212 120.297 120.400 0.182 0.000 2.209 167 K HA -0.155 4.170 4.320 0.008 0.000 0.204 167 K C 0.950 177.585 176.600 0.059 0.000 1.048 167 K CA 1.203 57.558 56.287 0.113 0.000 0.940 167 K CB -0.410 32.133 32.500 0.071 0.000 0.729 167 K HN 0.320 nan 8.250 nan 0.000 0.451 168 N N 0.119 118.820 118.700 0.003 0.000 2.268 168 N HA 0.135 4.880 4.740 0.008 0.000 0.204 168 N C -0.506 174.972 175.510 -0.054 0.000 1.124 168 N CA -0.190 52.825 53.050 -0.059 0.000 0.838 168 N CB 0.485 38.898 38.487 -0.124 0.000 0.994 168 N HN 0.015 nan 8.380 nan 0.000 0.489 169 I N 1.434 121.997 120.570 -0.011 0.000 2.377 169 I HA 0.346 4.521 4.170 0.008 0.000 0.293 169 I C -0.489 175.688 176.117 0.100 0.000 0.987 169 I CA -0.597 60.692 61.300 -0.019 0.000 1.185 169 I CB 1.921 39.805 38.000 -0.194 0.000 1.341 169 I HN -0.157 nan 8.210 nan 0.000 0.455 170 I N 6.757 127.387 120.570 0.101 0.000 2.406 170 I HA 0.376 4.550 4.170 0.008 0.000 0.290 170 I C -0.486 175.682 176.117 0.084 0.000 0.999 170 I CA -0.606 60.761 61.300 0.112 0.000 1.124 170 I CB 1.763 39.837 38.000 0.123 0.000 1.289 170 I HN 0.318 nan 8.210 nan 0.000 0.441 171 L N 5.687 126.966 121.223 0.095 0.000 2.325 171 L HA 0.706 5.050 4.340 0.008 0.000 0.279 171 L C 0.103 176.998 176.870 0.040 0.000 1.054 171 L CA -0.515 54.369 54.840 0.073 0.000 0.804 171 L CB 1.608 43.727 42.059 0.102 0.000 1.200 171 L HN 0.640 nan 8.230 nan 0.000 0.436 172 A N 2.692 125.529 122.820 0.028 0.000 2.332 172 A HA 0.411 4.736 4.320 0.008 0.000 0.300 172 A C -1.428 176.173 177.584 0.028 0.000 1.153 172 A CA -0.396 51.654 52.037 0.023 0.000 0.764 172 A CB 0.644 19.642 19.000 -0.004 0.000 1.174 172 A HN 0.553 nan 8.150 nan 0.000 0.467 173 Y N 2.146 122.405 120.300 -0.069 0.000 2.404 173 Y HA 0.434 4.988 4.550 0.008 0.000 0.344 173 Y C -0.021 175.840 175.900 -0.064 0.000 0.995 173 Y CA -0.312 57.764 58.100 -0.041 0.000 1.201 173 Y CB 0.718 39.167 38.460 -0.018 0.000 1.151 173 Y HN 0.669 nan 8.280 nan 0.000 0.517 174 E N 8.939 128.707 120.200 -0.720 0.000 2.092 174 E HA 0.230 4.585 4.350 0.008 0.000 0.271 174 E C -2.553 173.474 176.600 -0.956 0.000 0.919 174 E CA -2.306 53.643 56.400 -0.751 0.000 0.760 174 E CB 1.133 30.537 29.700 -0.494 0.000 1.106 174 E HN 0.460 nan 8.360 nan 0.000 0.408 175 P HA 0.021 nan 4.420 nan 0.000 0.252 175 P C 0.866 177.737 177.300 -0.716 0.000 1.727 175 P CA -0.021 62.611 63.100 -0.779 0.000 1.134 175 P CB 0.488 31.735 31.700 -0.755 0.000 1.876 176 V N 2.629 122.342 119.914 -0.335 0.000 2.568 176 V HA -0.194 3.931 4.120 0.008 0.000 0.253 176 V C 2.227 178.252 176.094 -0.115 0.000 1.072 176 V CA 1.777 63.963 62.300 -0.190 0.000 1.084 176 V CB -1.352 30.436 31.823 -0.058 0.000 0.676 176 V HN 0.583 nan 8.190 nan 0.000 0.469 177 W N 0.617 121.906 121.300 -0.018 0.000 2.611 177 W HA 0.128 4.793 4.660 0.008 0.000 0.251 177 W C 1.671 178.199 176.519 0.016 0.000 1.265 177 W CA 0.834 58.186 57.345 0.012 0.000 1.295 177 W CB -0.733 28.750 29.460 0.040 0.000 1.129 177 W HN 0.334 nan 8.180 nan 0.000 0.630 178 A N 0.685 123.119 122.820 -0.643 0.000 2.348 178 A HA 0.281 4.605 4.320 0.008 0.000 0.224 178 A C 0.617 178.027 177.584 -0.291 0.000 1.227 178 A CA -0.208 51.493 52.037 -0.559 0.000 0.885 178 A CB -0.266 18.160 19.000 -0.957 0.000 0.933 178 A HN 0.103 nan 8.150 nan 0.000 0.506 179 I N 1.002 121.432 120.570 -0.234 0.000 2.312 179 I HA 0.248 4.423 4.170 0.008 0.000 0.291 179 I C 1.475 177.550 176.117 -0.069 0.000 1.031 179 I CA 0.765 61.980 61.300 -0.141 0.000 1.293 179 I CB 0.273 38.189 38.000 -0.141 0.000 1.403 179 I HN 0.434 nan 8.210 nan 0.000 0.484 180 G N 4.865 113.636 108.800 -0.048 0.000 2.280 180 G HA2 -0.384 3.580 3.960 0.008 0.000 0.282 180 G HA3 -0.384 3.580 3.960 0.008 0.000 0.282 180 G C 0.957 175.856 174.900 -0.002 0.000 1.000 180 G CA 1.177 46.264 45.100 -0.021 0.000 0.751 180 G HN 0.722 nan 8.290 nan 0.000 0.515 181 T N -3.934 110.624 114.554 0.007 0.000 3.051 181 T HA 0.425 4.780 4.350 0.008 0.000 0.255 181 T C 2.236 176.965 174.700 0.048 0.000 1.085 181 T CA 1.464 63.589 62.100 0.042 0.000 1.109 181 T CB 0.373 69.292 68.868 0.085 0.000 0.921 181 T HN 2.052 nan 8.240 nan 0.000 0.488 182 G N 1.119 109.940 108.800 0.035 0.000 2.144 182 G HA2 -0.204 3.760 3.960 0.008 0.000 0.218 182 G HA3 -0.204 3.760 3.960 0.008 0.000 0.218 182 G C -0.137 174.802 174.900 0.066 0.000 0.988 182 G CA 0.114 45.238 45.100 0.040 0.000 0.659 182 G HN 0.816 nan 8.290 nan 0.000 0.522 183 K N 1.309 121.762 120.400 0.088 0.000 2.450 183 K HA 0.584 4.909 4.320 0.008 0.000 0.257 183 K C -0.238 176.415 176.600 0.089 0.000 0.953 183 K CA -0.304 56.080 56.287 0.161 0.000 0.844 183 K CB 0.956 33.644 32.500 0.313 0.000 1.103 183 K HN 0.103 nan 8.250 nan 0.000 0.429 184 T N 1.569 116.175 114.554 0.087 0.000 2.875 184 T HA 0.471 4.825 4.350 0.008 0.000 0.284 184 T C -0.087 174.659 174.700 0.076 0.000 0.995 184 T CA -0.852 61.253 62.100 0.008 0.000 1.060 184 T CB 1.637 70.520 68.868 0.026 0.000 0.967 184 T HN 0.601 nan 8.240 nan 0.000 0.476 185 A N 3.007 125.799 122.820 -0.046 0.000 2.366 185 A HA 0.569 4.894 4.320 0.008 0.000 0.272 185 A C 0.949 178.629 177.584 0.160 0.000 1.135 185 A CA -0.706 51.428 52.037 0.162 0.000 0.804 185 A CB -0.242 18.808 19.000 0.083 0.000 1.064 185 A HN 0.933 nan 8.150 nan 0.000 0.499 186 T N 0.851 115.522 114.554 0.196 0.000 2.899 186 T HA 0.465 4.819 4.350 0.008 0.000 0.284 186 T C -1.989 172.739 174.700 0.046 0.000 1.004 186 T CA -1.624 60.534 62.100 0.097 0.000 1.043 186 T CB 1.054 69.980 68.868 0.096 0.000 1.013 186 T HN 0.277 nan 8.240 nan 0.000 0.518 187 P HA -0.092 nan 4.420 nan 0.000 0.216 187 P C 0.979 178.260 177.300 -0.031 0.000 1.150 187 P CA 1.008 64.068 63.100 -0.067 0.000 0.843 187 P CB 0.024 31.697 31.700 -0.046 0.000 0.787 188 D N -1.136 119.271 120.400 0.012 0.000 2.117 188 D HA -0.154 4.490 4.640 0.008 0.000 0.197 188 D C 2.099 178.432 176.300 0.056 0.000 0.987 188 D CA 1.147 55.163 54.000 0.026 0.000 0.829 188 D CB -0.482 40.337 40.800 0.032 0.000 0.961 188 D HN 0.278 nan 8.370 nan 0.000 0.460 189 Q N -0.002 119.862 119.800 0.106 0.000 2.079 189 Q HA -0.049 4.296 4.340 0.008 0.000 0.200 189 Q C 2.192 178.332 176.000 0.234 0.000 0.974 189 Q CA 1.293 57.205 55.803 0.181 0.000 0.840 189 Q CB -0.085 28.838 28.738 0.310 0.000 0.898 189 Q HN 0.214 nan 8.270 nan 0.000 0.430 190 A N 1.044 123.982 122.820 0.196 0.000 1.858 190 A HA -0.276 4.049 4.320 0.008 0.000 0.216 190 A C 2.081 179.714 177.584 0.082 0.000 1.190 190 A CA 1.763 53.921 52.037 0.202 0.000 0.617 190 A CB -0.635 18.247 19.000 -0.195 0.000 0.827 190 A HN 0.274 nan 8.150 nan 0.000 0.443 191 Q N 0.252 120.035 119.800 -0.029 0.000 2.135 191 Q HA -0.217 4.128 4.340 0.008 0.000 0.204 191 Q C 1.870 177.914 176.000 0.073 0.000 0.981 191 Q CA 2.373 58.167 55.803 -0.015 0.000 0.856 191 Q CB -0.439 28.284 28.738 -0.024 0.000 0.902 191 Q HN 0.777 nan 8.270 nan 0.000 0.425 192 E N -1.191 119.053 120.200 0.073 0.000 2.110 192 E HA -0.146 4.209 4.350 0.008 0.000 0.193 192 E C 1.633 178.281 176.600 0.081 0.000 0.988 192 E CA 1.477 57.919 56.400 0.069 0.000 0.804 192 E CB 0.101 29.829 29.700 0.046 0.000 0.745 192 E HN 0.322 nan 8.360 nan 0.000 0.458 193 V N 0.680 120.629 119.914 0.058 0.000 2.407 193 V HA -0.181 3.943 4.120 0.008 0.000 0.245 193 V C 2.174 178.271 176.094 0.005 0.000 1.041 193 V CA 1.730 63.993 62.300 -0.063 0.000 1.040 193 V CB -0.708 30.829 31.823 -0.477 0.000 0.671 193 V HN 0.404 nan 8.190 nan 0.000 0.455 194 H N 0.804 119.830 119.070 -0.073 0.000 2.387 194 H HA -0.221 4.340 4.556 0.008 0.000 0.299 194 H C 2.524 177.868 175.328 0.027 0.000 1.090 194 H CA 1.941 57.988 56.048 -0.001 0.000 1.332 194 H CB 0.149 29.944 29.762 0.055 0.000 1.386 194 H HN 0.624 nan 8.280 nan 0.000 0.516 195 Q N 0.495 120.396 119.800 0.169 0.000 2.124 195 Q HA -0.208 4.137 4.340 0.008 0.000 0.202 195 Q C 2.081 178.146 176.000 0.107 0.000 0.977 195 Q CA 1.748 57.620 55.803 0.114 0.000 0.850 195 Q CB -0.925 27.872 28.738 0.098 0.000 0.901 195 Q HN 0.562 nan 8.270 nan 0.000 0.429 196 Y N 0.588 120.901 120.300 0.023 0.000 2.314 196 Y HA 0.066 4.621 4.550 0.008 0.000 0.293 196 Y C 1.724 177.662 175.900 0.064 0.000 1.129 196 Y CA 0.886 59.006 58.100 0.033 0.000 1.201 196 Y CB 0.008 38.474 38.460 0.009 0.000 0.999 196 Y HN 0.118 nan 8.280 nan 0.000 0.541 197 I N -0.018 120.512 120.570 -0.068 0.000 2.226 197 I HA -0.301 3.874 4.170 0.008 0.000 0.245 197 I C 2.526 178.596 176.117 -0.079 0.000 1.100 197 I CA 1.547 62.778 61.300 -0.116 0.000 1.374 197 I CB -0.331 37.618 38.000 -0.086 0.000 1.057 197 I HN 0.104 nan 8.210 nan 0.000 0.413 198 R N 1.542 122.012 120.500 -0.049 0.000 2.081 198 R HA -0.201 4.143 4.340 0.008 0.000 0.235 198 R C 2.227 178.479 176.300 -0.081 0.000 1.131 198 R CA 1.722 57.800 56.100 -0.038 0.000 0.960 198 R CB -0.339 29.960 30.300 -0.002 0.000 0.856 198 R HN 0.196 nan 8.270 nan 0.000 0.436 199 K N -1.196 119.134 120.400 -0.116 0.000 2.057 199 K HA -0.205 4.120 4.320 0.008 0.000 0.207 199 K C 1.953 178.424 176.600 -0.215 0.000 1.049 199 K CA 1.673 57.870 56.287 -0.149 0.000 0.931 199 K CB -0.425 32.002 32.500 -0.121 0.000 0.714 199 K HN 0.316 nan 8.250 nan 0.000 0.440 200 W N 1.345 122.350 121.300 -0.491 0.000 2.335 200 W HA -0.213 4.452 4.660 0.008 0.000 0.311 200 W C 1.871 178.213 176.519 -0.294 0.000 1.213 200 W CA 1.877 58.967 57.345 -0.425 0.000 1.274 200 W CB -0.064 29.096 29.460 -0.500 0.000 1.148 200 W HN 0.025 nan 8.180 nan 0.000 0.498 201 M N -0.562 119.049 119.600 0.018 0.000 2.159 201 M HA -0.194 4.290 4.480 0.008 0.000 0.263 201 M C 1.854 177.962 176.300 -0.320 0.000 1.063 201 M CA 2.076 57.271 55.300 -0.175 0.000 1.110 201 M CB -0.955 31.539 32.600 -0.176 0.000 1.374 201 M HN -0.110 nan 8.290 nan 0.000 0.411 202 T N 0.305 114.714 114.554 -0.242 0.000 2.777 202 T HA -0.121 4.233 4.350 0.008 0.000 0.266 202 T C 1.589 176.134 174.700 -0.258 0.000 1.040 202 T CA 1.309 63.282 62.100 -0.213 0.000 1.141 202 T CB -0.222 68.558 68.868 -0.147 0.000 0.868 202 T HN 0.485 nan 8.240 nan 0.000 0.444 203 E N 1.135 121.140 120.200 -0.326 0.000 2.072 203 E HA -0.057 4.298 4.350 0.008 0.000 0.190 203 E C 1.880 178.225 176.600 -0.424 0.000 0.982 203 E CA 1.046 57.242 56.400 -0.339 0.000 0.803 203 E CB -0.143 29.346 29.700 -0.353 0.000 0.755 203 E HN 0.518 nan 8.360 nan 0.000 0.453 204 N N -0.396 117.908 118.700 -0.660 0.000 2.405 204 N HA 0.112 4.856 4.740 0.008 0.000 0.175 204 N C 1.321 176.555 175.510 -0.460 0.000 1.051 204 N CA 0.480 53.124 53.050 -0.675 0.000 0.899 204 N CB 0.552 38.285 38.487 -1.256 0.000 1.000 204 N HN 0.074 nan 8.380 nan 0.000 0.451 205 I N -1.544 118.766 120.570 -0.433 0.000 4.716 205 I HA 0.252 4.427 4.170 0.008 0.000 0.240 205 I C 0.046 176.021 176.117 -0.238 0.000 1.006 205 I CA -0.127 60.977 61.300 -0.326 0.000 1.875 205 I CB 0.167 37.894 38.000 -0.455 0.000 1.537 205 I HN 0.012 nan 8.210 nan 0.000 0.461 206 S N -0.567 114.994 115.700 -0.232 0.000 2.578 206 S HA 0.255 4.729 4.470 0.008 0.000 0.272 206 S C -0.036 174.477 174.600 -0.146 0.000 1.145 206 S CA -0.809 57.294 58.200 -0.160 0.000 0.835 206 S CB 1.971 65.102 63.200 -0.116 0.000 1.104 206 S HN 0.277 nan 8.310 nan 0.000 0.458 207 K N 0.492 120.826 120.400 -0.109 0.000 2.097 207 K HA -0.117 4.207 4.320 0.008 0.000 0.206 207 K C 1.370 177.927 176.600 -0.070 0.000 1.049 207 K CA 2.025 58.260 56.287 -0.088 0.000 0.933 207 K CB -0.316 32.144 32.500 -0.066 0.000 0.717 207 K HN 0.633 nan 8.250 nan 0.000 0.442 208 E N 0.296 120.459 120.200 -0.061 0.000 2.058 208 E HA -0.164 4.190 4.350 0.008 0.000 0.194 208 E C 1.930 178.506 176.600 -0.040 0.000 0.997 208 E CA 1.360 57.736 56.400 -0.040 0.000 0.801 208 E CB -0.282 29.399 29.700 -0.030 0.000 0.746 208 E HN 0.068 nan 8.360 nan 0.000 0.450 209 V N 0.886 120.758 119.914 -0.070 0.000 2.343 209 V HA -0.263 3.861 4.120 0.008 0.000 0.247 209 V C 2.183 178.224 176.094 -0.088 0.000 1.051 209 V CA 1.733 63.987 62.300 -0.076 0.000 1.036 209 V CB -0.879 30.846 31.823 -0.163 0.000 0.654 209 V HN 0.347 nan 8.190 nan 0.000 0.451 210 A N -0.246 122.501 122.820 -0.122 0.000 1.883 210 A HA -0.264 4.061 4.320 0.008 0.000 0.217 210 A C 2.184 179.747 177.584 -0.035 0.000 1.186 210 A CA 2.031 54.008 52.037 -0.099 0.000 0.624 210 A CB -0.477 18.457 19.000 -0.109 0.000 0.822 210 A HN 0.626 nan 8.150 nan 0.000 0.444 211 E N -0.551 119.634 120.200 -0.025 0.000 2.152 211 E HA -0.017 4.338 4.350 0.008 0.000 0.192 211 E C 2.176 178.789 176.600 0.021 0.000 0.983 211 E CA 0.731 57.132 56.400 0.001 0.000 0.818 211 E CB -0.208 29.491 29.700 -0.003 0.000 0.758 211 E HN 0.623 nan 8.360 nan 0.000 0.467 212 A N 1.051 123.885 122.820 0.022 0.000 2.016 212 A HA -0.025 4.300 4.320 0.008 0.000 0.217 212 A C 1.379 179.005 177.584 0.070 0.000 1.162 212 A CA 0.574 52.638 52.037 0.045 0.000 0.662 212 A CB -0.118 18.909 19.000 0.045 0.000 0.812 212 A HN 0.054 nan 8.150 nan 0.000 0.450 213 T N 1.837 116.437 114.554 0.078 0.000 2.779 213 T HA 0.363 4.718 4.350 0.008 0.000 0.296 213 T C 0.066 174.824 174.700 0.097 0.000 0.938 213 T CA -0.156 62.017 62.100 0.122 0.000 1.119 213 T CB 0.367 69.337 68.868 0.168 0.000 0.891 213 T HN 0.273 nan 8.240 nan 0.000 0.526 214 R N 2.741 123.297 120.500 0.093 0.000 2.438 214 R HA 0.373 4.718 4.340 0.008 0.000 0.287 214 R C -0.065 176.272 176.300 0.062 0.000 1.077 214 R CA -0.049 56.088 56.100 0.062 0.000 1.034 214 R CB 0.146 30.464 30.300 0.029 0.000 0.993 214 R HN 0.605 nan 8.270 nan 0.000 0.459 215 I N 3.413 124.020 120.570 0.061 0.000 2.405 215 I HA 0.188 4.363 4.170 0.008 0.000 0.280 215 I C 0.028 176.212 176.117 0.113 0.000 1.027 215 I CA -0.518 60.809 61.300 0.045 0.000 1.161 215 I CB 1.300 39.294 38.000 -0.009 0.000 1.300 215 I HN 0.372 nan 8.210 nan 0.000 0.463 216 Q N 4.014 123.862 119.800 0.079 0.000 2.299 216 Q HA 0.216 4.561 4.340 0.008 0.000 0.246 216 Q C -0.972 175.244 176.000 0.359 0.000 0.935 216 Q CA -0.475 55.393 55.803 0.108 0.000 0.887 216 Q CB 1.769 30.523 28.738 0.026 0.000 1.223 216 Q HN 0.483 nan 8.270 nan 0.000 0.439 217 Y N 0.181 120.665 120.300 0.307 0.000 2.350 217 Y HA 0.407 4.962 4.550 0.008 0.000 0.340 217 Y C 0.624 176.716 175.900 0.320 0.000 1.006 217 Y CA -0.500 57.870 58.100 0.450 0.000 1.166 217 Y CB 0.986 39.679 38.460 0.389 0.000 1.168 217 Y HN 0.709 nan 8.280 nan 0.000 0.502 218 G N 4.076 112.628 108.800 -0.414 0.000 3.605 218 G HA2 0.321 4.285 3.960 0.008 0.000 0.277 218 G HA3 0.321 4.285 3.960 0.008 0.000 0.277 218 G C 0.475 174.988 174.900 -0.646 0.000 1.093 218 G CA 0.137 44.994 45.100 -0.405 0.000 0.821 218 G HN 0.998 nan 8.290 nan 0.000 0.532 219 G N 0.170 108.189 108.800 -1.302 0.000 2.509 219 G HA2 0.389 4.354 3.960 0.008 0.000 0.269 219 G HA3 0.389 4.354 3.960 0.008 0.000 0.269 219 G C 0.072 174.776 174.900 -0.327 0.000 1.416 219 G CA -0.288 44.343 45.100 -0.782 0.000 1.052 219 G HN 0.163 nan 8.290 nan 0.000 0.542 220 S N -0.665 114.972 115.700 -0.104 0.000 2.481 220 S HA 0.342 4.816 4.470 0.008 0.000 0.282 220 S C -0.143 174.485 174.600 0.048 0.000 1.243 220 S CA -0.208 57.975 58.200 -0.028 0.000 1.078 220 S CB 0.524 63.709 63.200 -0.026 0.000 0.916 220 S HN 0.412 nan 8.310 nan 0.000 0.495 221 V N 5.220 125.123 119.914 -0.019 0.000 2.531 221 V HA 0.557 4.681 4.120 0.008 0.000 0.301 221 V C -0.300 175.734 176.094 -0.101 0.000 1.034 221 V CA -0.962 61.276 62.300 -0.104 0.000 0.865 221 V CB 1.699 33.364 31.823 -0.264 0.000 0.995 221 V HN 0.977 nan 8.190 nan 0.000 0.424 222 N N 4.028 122.663 118.700 -0.108 0.000 2.774 222 N HA 0.620 5.365 4.740 0.008 0.000 0.264 222 N C -2.688 172.779 175.510 -0.071 0.000 1.415 222 N CA -1.915 51.097 53.050 -0.063 0.000 0.815 222 N CB 1.344 39.810 38.487 -0.034 0.000 1.514 222 N HN 0.093 nan 8.380 nan 0.000 0.523 223 P HA -0.034 nan 4.420 nan 0.000 0.221 223 P C 0.612 177.896 177.300 -0.026 0.000 1.145 223 P CA 1.666 64.749 63.100 -0.027 0.000 0.795 223 P CB 0.036 31.731 31.700 -0.008 0.000 0.775 224 A N 0.177 122.982 122.820 -0.026 0.000 2.072 224 A HA -0.072 4.253 4.320 0.008 0.000 0.216 224 A C 1.709 179.281 177.584 -0.020 0.000 1.156 224 A CA 1.288 53.314 52.037 -0.018 0.000 0.701 224 A CB -0.826 18.166 19.000 -0.013 0.000 0.816 224 A HN 0.283 nan 8.150 nan 0.000 0.458 225 N N -0.911 117.768 118.700 -0.036 0.000 2.171 225 N HA -0.054 4.690 4.740 0.008 0.000 0.212 225 N C 1.266 176.749 175.510 -0.044 0.000 1.184 225 N CA 0.850 53.881 53.050 -0.031 0.000 0.888 225 N CB -1.390 37.082 38.487 -0.025 0.000 1.038 225 N HN 0.473 nan 8.380 nan 0.000 0.517 226 C N -0.377 118.869 119.300 -0.091 0.000 2.425 226 C HA 0.120 4.584 4.460 0.008 0.000 0.277 226 C C 2.131 177.205 174.990 0.139 0.000 1.280 226 C CA 0.403 59.355 59.018 -0.112 0.000 1.744 226 C CB -1.235 26.389 27.740 -0.194 0.000 1.989 226 C HN 0.356 nan 8.230 nan 0.000 0.491 227 N N 1.271 120.016 118.700 0.075 0.000 2.142 227 N HA -0.160 4.584 4.740 0.008 0.000 0.186 227 N C 1.972 177.525 175.510 0.072 0.000 1.023 227 N CA 1.716 54.811 53.050 0.075 0.000 0.852 227 N CB -0.493 38.010 38.487 0.028 0.000 0.998 227 N HN 0.764 nan 8.380 nan 0.000 0.424 228 E N 1.161 121.390 120.200 0.048 0.000 2.110 228 E HA -0.117 4.238 4.350 0.008 0.000 0.193 228 E C 2.064 178.690 176.600 0.044 0.000 0.988 228 E CA 0.665 57.084 56.400 0.031 0.000 0.804 228 E CB 0.048 29.755 29.700 0.012 0.000 0.745 228 E HN 0.274 nan 8.360 nan 0.000 0.458 229 L N 0.181 121.461 121.223 0.094 0.000 2.072 229 L HA -0.042 4.303 4.340 0.008 0.000 0.205 229 L C 2.575 179.547 176.870 0.169 0.000 1.079 229 L CA 0.867 55.776 54.840 0.115 0.000 0.752 229 L CB -0.313 41.884 42.059 0.230 0.000 0.906 229 L HN 0.184 nan 8.230 nan 0.000 0.436 230 A N -0.124 122.873 122.820 0.295 0.000 2.125 230 A HA -0.181 4.144 4.320 0.008 0.000 0.219 230 A C 2.175 179.781 177.584 0.037 0.000 1.156 230 A CA 1.280 53.422 52.037 0.175 0.000 0.671 230 A CB -0.340 18.763 19.000 0.172 0.000 0.794 230 A HN 0.334 nan 8.150 nan 0.000 0.459 231 K N -0.044 120.373 120.400 0.029 0.000 2.365 231 K HA -0.007 4.317 4.320 0.008 0.000 0.199 231 K C -0.019 176.577 176.600 -0.007 0.000 1.045 231 K CA 0.403 56.689 56.287 -0.002 0.000 0.962 231 K CB 0.079 32.578 32.500 -0.000 0.000 0.759 231 K HN 0.159 nan 8.250 nan 0.000 0.469 232 K N 0.911 121.304 120.400 -0.012 0.000 2.368 232 K HA 0.100 4.425 4.320 0.008 0.000 0.282 232 K C 0.855 177.449 176.600 -0.010 0.000 1.035 232 K CA 0.017 56.288 56.287 -0.027 0.000 0.973 232 K CB 1.231 33.687 32.500 -0.074 0.000 0.957 232 K HN -0.001 nan 8.250 nan 0.000 0.474 233 A N 3.322 126.144 122.820 0.002 0.000 1.948 233 A HA -0.181 4.144 4.320 0.008 0.000 0.220 233 A C 1.025 178.635 177.584 0.042 0.000 1.177 233 A CA 1.694 53.743 52.037 0.020 0.000 0.636 233 A CB -0.039 18.972 19.000 0.019 0.000 0.815 233 A HN 0.701 nan 8.150 nan 0.000 0.449 234 D N -0.938 119.492 120.400 0.051 0.000 2.368 234 D HA 0.226 4.871 4.640 0.008 0.000 0.218 234 D C -0.175 176.241 176.300 0.192 0.000 1.112 234 D CA 0.091 54.161 54.000 0.117 0.000 0.834 234 D CB 0.227 41.117 40.800 0.151 0.000 0.953 234 D HN 0.394 nan 8.370 nan 0.000 0.505 235 I N 1.917 122.517 120.570 0.050 0.000 2.291 235 I HA 0.068 4.242 4.170 0.008 0.000 0.290 235 I C 0.325 176.470 176.117 0.047 0.000 1.050 235 I CA -0.239 61.061 61.300 0.001 0.000 1.245 235 I CB 1.085 38.969 38.000 -0.193 0.000 1.405 235 I HN -0.308 nan 8.210 nan 0.000 0.478 236 D N 5.655 126.079 120.400 0.040 0.000 2.358 236 D HA 0.311 4.956 4.640 0.008 0.000 0.224 236 D C 0.751 176.766 176.300 -0.475 0.000 1.123 236 D CA 0.272 54.265 54.000 -0.010 0.000 0.833 236 D CB 1.134 41.953 40.800 0.032 0.000 0.946 236 D HN 0.771 nan 8.370 nan 0.000 0.505 237 G N -0.129 108.172 108.800 -0.831 0.000 2.345 237 G HA2 0.310 4.275 3.960 0.008 0.000 0.285 237 G HA3 0.310 4.275 3.960 0.008 0.000 0.285 237 G C -1.931 172.397 174.900 -0.952 0.000 1.297 237 G CA -1.010 43.248 45.100 -1.404 0.000 0.875 237 G HN -0.004 nan 8.290 nan 0.000 0.506 238 F N -0.995 118.824 119.950 -0.219 0.000 2.601 238 F HA 0.714 5.246 4.527 0.007 0.000 0.309 238 F C -0.469 175.330 175.800 -0.003 0.000 1.089 238 F CA -0.829 57.169 58.000 -0.003 0.000 0.940 238 F CB 2.329 41.369 39.000 0.068 0.000 1.273 238 F HN 0.446 nan 8.300 nan 0.000 0.450 239 L N 3.696 125.054 121.223 0.224 0.000 2.337 239 L HA 0.650 4.995 4.340 0.008 0.000 0.269 239 L C -1.093 175.855 176.870 0.130 0.000 1.018 239 L CA -0.489 54.429 54.840 0.131 0.000 0.876 239 L CB 0.693 42.785 42.059 0.055 0.000 1.236 239 L HN 0.371 nan 8.230 nan 0.000 0.436 240 V N 5.005 125.032 119.914 0.189 0.000 2.583 240 V HA 0.567 4.692 4.120 0.008 0.000 0.287 240 V C 1.058 177.211 176.094 0.097 0.000 1.051 240 V CA 0.341 62.735 62.300 0.158 0.000 1.010 240 V CB 0.771 32.771 31.823 0.295 0.000 0.988 240 V HN 0.837 nan 8.190 nan 0.000 0.478 241 G N 2.841 111.672 108.800 0.052 0.000 3.226 241 G HA2 0.329 4.294 3.960 0.008 0.000 0.190 241 G HA3 0.329 4.294 3.960 0.008 0.000 0.190 241 G C 1.382 176.293 174.900 0.017 0.000 1.988 241 G CA 0.400 45.519 45.100 0.031 0.000 0.859 241 G HN 0.914 nan 8.290 nan 0.000 0.631 242 G N 0.883 109.681 108.800 -0.003 0.000 2.505 242 G HA2 -0.057 3.908 3.960 0.008 0.000 0.220 242 G HA3 -0.057 3.908 3.960 0.008 0.000 0.220 242 G C 1.980 176.865 174.900 -0.025 0.000 1.145 242 G CA 2.024 47.111 45.100 -0.022 0.000 0.761 242 G HN 0.913 nan 8.290 nan 0.000 0.571 243 A N 0.939 123.761 122.820 0.005 0.000 2.125 243 A HA 0.043 4.368 4.320 0.008 0.000 0.219 243 A C 2.609 180.221 177.584 0.047 0.000 1.156 243 A CA 2.215 54.270 52.037 0.030 0.000 0.671 243 A CB -0.534 18.499 19.000 0.056 0.000 0.794 243 A HN 0.840 nan 8.150 nan 0.000 0.459 244 S N -0.470 115.230 115.700 0.002 0.000 2.515 244 S HA 0.074 4.549 4.470 0.008 0.000 0.231 244 S C 1.400 175.817 174.600 -0.304 0.000 0.987 244 S CA 0.797 58.872 58.200 -0.209 0.000 0.936 244 S CB -0.504 62.561 63.200 -0.224 0.000 0.766 244 S HN 0.482 nan 8.310 nan 0.000 0.528 245 L N 0.954 122.032 121.223 -0.242 0.000 2.599 245 L HA 0.294 4.639 4.340 0.008 0.000 0.230 245 L C 0.472 177.175 176.870 -0.278 0.000 1.141 245 L CA 0.239 54.857 54.840 -0.370 0.000 0.877 245 L CB -0.119 41.771 42.059 -0.283 0.000 1.009 245 L HN 0.294 nan 8.230 nan 0.000 0.447 246 D N -0.040 120.265 120.400 -0.157 0.000 2.471 246 D HA 0.287 4.932 4.640 0.008 0.000 0.245 246 D C 0.736 177.031 176.300 -0.008 0.000 1.116 246 D CA -0.074 53.874 54.000 -0.086 0.000 0.853 246 D CB 2.199 42.972 40.800 -0.044 0.000 1.123 246 D HN -0.014 nan 8.370 nan 0.000 0.540 247 A N 3.588 126.401 122.820 -0.012 0.000 1.978 247 A HA -0.087 4.238 4.320 0.008 0.000 0.220 247 A C 2.011 179.666 177.584 0.117 0.000 1.170 247 A CA 2.005 54.092 52.037 0.083 0.000 0.636 247 A CB -0.293 18.734 19.000 0.045 0.000 0.810 247 A HN 0.620 nan 8.150 nan 0.000 0.448 248 A N -0.311 122.545 122.820 0.061 0.000 1.898 248 A HA -0.107 4.217 4.320 0.008 0.000 0.216 248 A C 2.120 179.744 177.584 0.067 0.000 1.181 248 A CA 1.659 53.727 52.037 0.052 0.000 0.620 248 A CB -0.344 18.669 19.000 0.023 0.000 0.819 248 A HN 0.541 nan 8.150 nan 0.000 0.442 249 K N -1.589 118.856 120.400 0.075 0.000 2.025 249 K HA -0.060 4.265 4.320 0.008 0.000 0.207 249 K C 1.782 178.469 176.600 0.144 0.000 1.049 249 K CA 1.366 57.701 56.287 0.080 0.000 0.933 249 K CB -0.335 32.202 32.500 0.062 0.000 0.714 249 K HN 0.415 nan 8.250 nan 0.000 0.438 250 F N 2.870 122.827 119.950 0.012 0.000 2.161 250 F HA -0.205 4.327 4.527 0.008 0.000 0.300 250 F C 2.285 178.118 175.800 0.055 0.000 1.089 250 F CA 1.455 59.479 58.000 0.040 0.000 1.282 250 F CB -0.135 38.901 39.000 0.059 0.000 1.010 250 F HN -0.099 nan 8.300 nan 0.000 0.485 251 K N -0.551 119.908 120.400 0.099 0.000 2.032 251 K HA -0.182 4.142 4.320 0.008 0.000 0.209 251 K C 1.907 178.493 176.600 -0.024 0.000 1.048 251 K CA 2.057 58.349 56.287 0.009 0.000 0.927 251 K CB -0.436 32.093 32.500 0.049 0.000 0.712 251 K HN 0.245 nan 8.250 nan 0.000 0.441 252 T N 1.637 116.193 114.554 0.002 0.000 2.746 252 T HA -0.105 4.250 4.350 0.008 0.000 0.267 252 T C 1.872 176.568 174.700 -0.007 0.000 1.039 252 T CA 1.523 63.622 62.100 -0.001 0.000 1.142 252 T CB -0.136 68.735 68.868 0.006 0.000 0.866 252 T HN 0.217 nan 8.240 nan 0.000 0.444 253 I N 0.468 121.020 120.570 -0.029 0.000 2.252 253 I HA -0.096 4.079 4.170 0.008 0.000 0.245 253 I C 2.242 178.392 176.117 0.054 0.000 1.102 253 I CA 1.174 62.465 61.300 -0.014 0.000 1.385 253 I CB -0.403 37.556 38.000 -0.069 0.000 1.064 253 I HN 0.203 nan 8.210 nan 0.000 0.414 254 I N 0.877 121.378 120.570 -0.115 0.000 2.208 254 I HA -0.318 3.857 4.170 0.008 0.000 0.245 254 I C 2.016 178.167 176.117 0.056 0.000 1.097 254 I CA 1.403 62.666 61.300 -0.062 0.000 1.363 254 I CB -0.525 37.355 38.000 -0.201 0.000 1.051 254 I HN 0.319 nan 8.210 nan 0.000 0.413 255 N N 0.662 119.368 118.700 0.010 0.000 2.550 255 N HA -0.094 4.650 4.740 0.008 0.000 0.186 255 N C 1.788 177.290 175.510 -0.015 0.000 1.110 255 N CA 1.273 54.322 53.050 -0.002 0.000 0.912 255 N CB -0.048 38.434 38.487 -0.008 0.000 0.968 255 N HN 0.396 nan 8.380 nan 0.000 0.448 256 S N -0.263 115.460 115.700 0.038 0.000 2.595 256 S HA -0.035 4.440 4.470 0.008 0.000 0.235 256 S C 1.864 176.339 174.600 -0.207 0.000 0.974 256 S CA 0.141 58.351 58.200 0.017 0.000 0.942 256 S CB -0.341 62.972 63.200 0.190 0.000 0.766 256 S HN 0.095 nan 8.310 nan 0.000 0.536 257 V N 3.005 122.705 119.914 -0.358 0.000 2.720 257 V HA -0.171 3.954 4.120 0.008 0.000 0.256 257 V C 2.525 178.355 176.094 -0.441 0.000 1.082 257 V CA 2.129 63.941 62.300 -0.814 0.000 1.101 257 V CB -1.125 30.429 31.823 -0.449 0.000 0.693 257 V HN 0.830 nan 8.190 nan 0.000 0.479 258 S N -0.456 115.105 115.700 -0.233 0.000 2.420 258 S HA -0.223 4.252 4.470 0.008 0.000 0.237 258 S C 1.698 176.211 174.600 -0.144 0.000 1.023 258 S CA 1.431 59.544 58.200 -0.147 0.000 0.991 258 S CB -0.557 62.591 63.200 -0.086 0.000 0.792 258 S HN 0.726 nan 8.310 nan 0.000 0.488 259 E N 1.416 121.515 120.200 -0.169 0.000 2.333 259 E HA -0.025 4.330 4.350 0.008 0.000 0.198 259 E C 1.576 178.097 176.600 -0.132 0.000 1.007 259 E CA 0.734 57.060 56.400 -0.124 0.000 0.845 259 E CB -0.124 29.517 29.700 -0.099 0.000 0.766 259 E HN 0.583 nan 8.360 nan 0.000 0.507 260 K N 0.053 120.334 120.400 -0.198 0.000 2.356 260 K HA 0.167 4.492 4.320 0.008 0.000 0.195 260 K C 1.340 177.880 176.600 -0.099 0.000 1.037 260 K CA 0.076 56.272 56.287 -0.152 0.000 1.014 260 K CB 0.402 32.774 32.500 -0.213 0.000 0.815 260 K HN 0.127 nan 8.250 nan 0.000 0.507 261 L N 0.000 121.163 121.223 -0.100 0.000 2.949 261 L HA 0.000 4.345 4.340 0.008 0.000 0.249 261 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 261 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502