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 2dpl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDWGRFVEEK VREIRETVGD SKAIIALSGG VDSSTAAVLA HKAIGDRLHA DATA SEQUENCE VFVNTGFLRK GEPEFVVKTF RDEFGMNLHY VDAQDRFFSA LKGVTDPEEK DATA SEQUENCE RKIIGRVFIE VFEEVAKKIG AEYLIQGTIA PXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXLNLKLIEP LRDLYKDEVR ELAKFLGLPE KIYNRMPFPG PGLAVRVIGE DATA SEQUENCE VTPEKIRIVR EANAIVEEEV ERAGLRPWQA FAVLLGVKTV GVQGDIRAYK DATA SEQUENCE ETIAVRIVES IDGMTANAMN VPWEVLQRIA FRITSEIPEV GRVLYDITNK DATA SEQUENCE PPATIEFE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.055 176.300 -0.408 0.000 1.140 1 M CA 0.000 55.062 55.300 -0.397 0.000 0.988 1 M CB 0.000 32.252 32.600 -0.581 0.000 1.302 2 D N 1.731 121.829 120.400 -0.503 0.000 2.346 2 D HA 0.353 4.990 4.640 -0.006 0.000 0.255 2 D C -0.381 175.707 176.300 -0.353 0.000 1.276 2 D CA -0.001 53.799 54.000 -0.333 0.000 0.941 2 D CB 0.385 41.085 40.800 -0.167 0.000 1.199 2 D HN 0.715 nan 8.370 nan 0.000 0.537 3 W N 2.181 123.310 121.300 -0.286 0.000 2.436 3 W HA 0.096 4.753 4.660 -0.006 0.000 0.284 3 W C 2.289 178.661 176.519 -0.246 0.000 1.225 3 W CA 0.425 57.544 57.345 -0.376 0.000 1.271 3 W CB 0.281 29.223 29.460 -0.864 0.000 1.114 3 W HN 0.525 nan 8.180 nan 0.000 0.559 4 G N 0.516 109.283 108.800 -0.055 0.000 2.418 4 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.217 4 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.217 4 G C 1.500 176.520 174.900 0.200 0.000 1.158 4 G CA 1.013 46.243 45.100 0.217 0.000 0.771 4 G HN 0.187 nan 8.290 nan 0.000 0.545 5 R N -0.704 119.864 120.500 0.113 0.000 2.075 5 R HA -0.035 4.302 4.340 -0.006 0.000 0.232 5 R C 2.264 178.636 176.300 0.121 0.000 1.126 5 R CA 1.257 57.409 56.100 0.086 0.000 0.963 5 R CB -0.467 29.852 30.300 0.032 0.000 0.858 5 R HN 0.343 nan 8.270 nan 0.000 0.435 6 F N 0.923 120.899 119.950 0.043 0.000 2.095 6 F HA -0.225 4.298 4.527 -0.007 0.000 0.298 6 F C 1.959 177.857 175.800 0.164 0.000 1.104 6 F CA 1.670 59.729 58.000 0.098 0.000 1.232 6 F CB -0.398 38.703 39.000 0.168 0.000 0.987 6 F HN -0.190 nan 8.300 nan 0.000 0.475 7 V N 0.579 120.708 119.914 0.358 0.000 2.295 7 V HA -0.320 3.797 4.120 -0.006 0.000 0.246 7 V C 2.414 178.552 176.094 0.073 0.000 1.049 7 V CA 2.311 64.760 62.300 0.249 0.000 1.024 7 V CB -0.803 31.278 31.823 0.430 0.000 0.648 7 V HN 0.465 nan 8.190 nan 0.000 0.447 8 E N 0.109 120.364 120.200 0.093 0.000 2.058 8 E HA -0.272 4.074 4.350 -0.006 0.000 0.194 8 E C 2.200 178.783 176.600 -0.028 0.000 0.997 8 E CA 1.822 58.246 56.400 0.040 0.000 0.801 8 E CB -0.087 29.645 29.700 0.055 0.000 0.746 8 E HN 0.719 nan 8.360 nan 0.000 0.450 9 E N 0.053 120.211 120.200 -0.070 0.000 2.072 9 E HA -0.197 4.150 4.350 -0.006 0.000 0.191 9 E C 2.112 178.610 176.600 -0.171 0.000 0.985 9 E CA 0.946 57.280 56.400 -0.111 0.000 0.801 9 E CB -0.021 29.610 29.700 -0.115 0.000 0.750 9 E HN -0.018 nan 8.360 nan 0.000 0.452 10 K N 1.047 121.270 120.400 -0.295 0.000 2.097 10 K HA -0.085 4.231 4.320 -0.006 0.000 0.205 10 K C 1.920 178.435 176.600 -0.142 0.000 1.050 10 K CA 0.731 56.839 56.287 -0.298 0.000 0.938 10 K CB -0.339 31.849 32.500 -0.519 0.000 0.718 10 K HN -0.063 nan 8.250 nan 0.000 0.442 11 V N 0.866 120.726 119.914 -0.091 0.000 2.407 11 V HA -0.187 3.929 4.120 -0.006 0.000 0.248 11 V C 2.541 178.604 176.094 -0.051 0.000 1.055 11 V CA 2.072 64.347 62.300 -0.043 0.000 1.049 11 V CB -0.490 31.328 31.823 -0.008 0.000 0.662 11 V HN 0.381 nan 8.190 nan 0.000 0.455 12 R N 0.057 120.524 120.500 -0.055 0.000 2.081 12 R HA -0.211 4.125 4.340 -0.006 0.000 0.235 12 R C 2.370 178.634 176.300 -0.059 0.000 1.131 12 R CA 2.008 58.078 56.100 -0.049 0.000 0.960 12 R CB -0.251 30.023 30.300 -0.043 0.000 0.856 12 R HN 0.655 nan 8.270 nan 0.000 0.436 13 E N 0.395 120.551 120.200 -0.073 0.000 2.077 13 E HA -0.198 4.148 4.350 -0.006 0.000 0.193 13 E C 1.984 178.535 176.600 -0.081 0.000 0.989 13 E CA 1.522 57.878 56.400 -0.073 0.000 0.800 13 E CB -0.075 29.576 29.700 -0.082 0.000 0.746 13 E HN 0.431 nan 8.360 nan 0.000 0.452 14 I N 0.427 120.947 120.570 -0.083 0.000 2.226 14 I HA -0.274 3.893 4.170 -0.006 0.000 0.245 14 I C 2.687 178.733 176.117 -0.119 0.000 1.100 14 I CA 1.049 62.290 61.300 -0.098 0.000 1.374 14 I CB -0.264 37.697 38.000 -0.066 0.000 1.057 14 I HN 0.072 nan 8.210 nan 0.000 0.413 15 R N 0.725 121.174 120.500 -0.086 0.000 2.073 15 R HA -0.181 4.155 4.340 -0.006 0.000 0.234 15 R C 2.166 178.415 176.300 -0.086 0.000 1.134 15 R CA 1.538 57.591 56.100 -0.078 0.000 0.952 15 R CB -0.302 29.967 30.300 -0.052 0.000 0.850 15 R HN 0.435 nan 8.270 nan 0.000 0.433 16 E N -0.634 119.520 120.200 -0.076 0.000 2.204 16 E HA -0.118 4.229 4.350 -0.006 0.000 0.194 16 E C 1.681 178.229 176.600 -0.087 0.000 0.989 16 E CA 1.389 57.750 56.400 -0.064 0.000 0.824 16 E CB 0.130 29.802 29.700 -0.047 0.000 0.756 16 E HN 0.313 nan 8.360 nan 0.000 0.477 17 T N 0.103 114.571 114.554 -0.142 0.000 2.852 17 T HA -0.055 4.291 4.350 -0.006 0.000 0.256 17 T C 2.070 176.505 174.700 -0.443 0.000 1.038 17 T CA 0.727 62.697 62.100 -0.215 0.000 1.141 17 T CB -0.010 68.722 68.868 -0.227 0.000 0.869 17 T HN -0.030 nan 8.240 nan 0.000 0.439 18 V N 0.752 120.347 119.914 -0.532 0.000 2.453 18 V HA 0.134 4.250 4.120 -0.006 0.000 0.247 18 V C 2.084 178.071 176.094 -0.179 0.000 1.048 18 V CA 1.267 63.191 62.300 -0.627 0.000 1.049 18 V CB -1.575 30.023 31.823 -0.375 0.000 0.672 18 V HN 0.765 nan 8.190 nan 0.000 0.457 19 G N 1.629 110.366 108.800 -0.105 0.000 2.561 19 G HA2 -0.404 3.552 3.960 -0.006 0.000 0.289 19 G HA3 -0.404 3.552 3.960 -0.006 0.000 0.289 19 G C 0.292 175.195 174.900 0.005 0.000 1.169 19 G CA 0.632 45.718 45.100 -0.022 0.000 0.980 19 G HN 0.686 nan 8.290 nan 0.000 0.550 20 D N 0.465 120.887 120.400 0.037 0.000 2.363 20 D HA 0.437 5.074 4.640 -0.006 0.000 0.214 20 D C 1.318 177.663 176.300 0.075 0.000 1.093 20 D CA 0.804 54.831 54.000 0.046 0.000 0.837 20 D CB 0.286 41.109 40.800 0.039 0.000 0.948 20 D HN 0.502 nan 8.370 nan 0.000 0.507 21 S N -0.114 115.653 115.700 0.113 0.000 2.641 21 S HA 0.266 4.733 4.470 -0.006 0.000 0.261 21 S C 0.398 175.098 174.600 0.166 0.000 1.257 21 S CA -0.638 57.658 58.200 0.159 0.000 0.983 21 S CB 0.841 64.211 63.200 0.284 0.000 0.990 21 S HN 0.080 nan 8.310 nan 0.000 0.572 22 K N 0.274 120.780 120.400 0.176 0.000 2.118 22 K HA 0.729 5.045 4.320 -0.006 0.000 0.254 22 K C -0.647 176.092 176.600 0.231 0.000 0.961 22 K CA -0.598 55.806 56.287 0.194 0.000 0.876 22 K CB 1.485 34.065 32.500 0.133 0.000 1.077 22 K HN 0.614 nan 8.250 nan 0.000 0.440 23 A N 2.091 125.052 122.820 0.236 0.000 2.454 23 A HA 0.713 5.029 4.320 -0.006 0.000 0.302 23 A C -1.355 176.354 177.584 0.209 0.000 1.079 23 A CA -0.774 51.401 52.037 0.230 0.000 0.731 23 A CB 1.028 20.144 19.000 0.194 0.000 1.299 23 A HN 0.779 nan 8.150 nan 0.000 0.413 24 I N 1.264 121.943 120.570 0.182 0.000 2.689 24 I HA 0.782 4.949 4.170 -0.006 0.000 0.299 24 I C -1.492 174.767 176.117 0.236 0.000 1.059 24 I CA -1.236 60.175 61.300 0.185 0.000 1.055 24 I CB 1.608 39.656 38.000 0.081 0.000 1.243 24 I HN 0.748 nan 8.210 nan 0.000 0.425 25 I N 5.778 126.500 120.570 0.253 0.000 2.722 25 I HA 0.600 4.767 4.170 -0.006 0.000 0.295 25 I C -0.839 175.430 176.117 0.253 0.000 1.161 25 I CA -0.608 60.820 61.300 0.212 0.000 1.032 25 I CB 2.006 40.070 38.000 0.108 0.000 1.244 25 I HN 0.680 nan 8.210 nan 0.000 0.421 26 A N 7.212 130.115 122.820 0.139 0.000 2.310 26 A HA 0.480 4.797 4.320 -0.006 0.000 0.300 26 A C -0.896 176.734 177.584 0.078 0.000 1.269 26 A CA -0.287 51.823 52.037 0.121 0.000 0.909 26 A CB 0.219 19.150 19.000 -0.116 0.000 1.144 26 A HN 0.570 nan 8.150 nan 0.000 0.540 27 L N 4.016 125.308 121.223 0.116 0.000 2.282 27 L HA 0.263 4.600 4.340 -0.006 0.000 0.287 27 L C 1.475 178.414 176.870 0.114 0.000 1.075 27 L CA 0.790 55.611 54.840 -0.032 0.000 0.839 27 L CB 0.913 42.874 42.059 -0.163 0.000 1.219 27 L HN 0.772 nan 8.230 nan 0.000 0.434 28 S N 1.508 117.232 115.700 0.040 0.000 2.503 28 S HA 0.273 4.740 4.470 -0.006 0.000 0.217 28 S C 1.345 176.014 174.600 0.114 0.000 0.999 28 S CA 0.300 58.573 58.200 0.122 0.000 0.914 28 S CB 0.157 63.374 63.200 0.029 0.000 0.782 28 S HN 1.042 nan 8.310 nan 0.000 0.520 29 G N 0.533 109.328 108.800 -0.008 0.000 2.194 29 G HA2 -0.095 3.862 3.960 -0.006 0.000 0.236 29 G HA3 -0.095 3.862 3.960 -0.006 0.000 0.236 29 G C 0.460 175.414 174.900 0.089 0.000 0.987 29 G CA -0.149 44.980 45.100 0.049 0.000 0.635 29 G HN 1.071 nan 8.290 nan 0.000 0.520 30 G N -0.766 108.067 108.800 0.055 0.000 2.572 30 G HA2 0.531 4.488 3.960 -0.006 0.000 0.261 30 G HA3 0.531 4.488 3.960 -0.006 0.000 0.261 30 G C 1.251 176.185 174.900 0.057 0.000 1.197 30 G CA 0.560 45.692 45.100 0.052 0.000 0.870 30 G HN 0.972 nan 8.290 nan 0.000 0.548 31 V N 0.324 120.274 119.914 0.061 0.000 2.343 31 V HA -0.132 3.985 4.120 -0.006 0.000 0.247 31 V C 2.271 178.396 176.094 0.051 0.000 1.051 31 V CA 2.782 65.128 62.300 0.076 0.000 1.036 31 V CB -0.488 31.386 31.823 0.085 0.000 0.654 31 V HN 0.711 nan 8.190 nan 0.000 0.451 32 D N 0.387 120.808 120.400 0.034 0.000 2.078 32 D HA -0.147 4.489 4.640 -0.006 0.000 0.193 32 D C 2.447 178.753 176.300 0.010 0.000 0.990 32 D CA 2.002 56.016 54.000 0.024 0.000 0.827 32 D CB -0.637 40.175 40.800 0.020 0.000 0.975 32 D HN 0.665 nan 8.370 nan 0.000 0.451 33 S N 0.259 115.953 115.700 -0.010 0.000 2.399 33 S HA -0.099 4.368 4.470 -0.006 0.000 0.231 33 S C 2.154 176.707 174.600 -0.078 0.000 1.022 33 S CA 1.257 59.432 58.200 -0.041 0.000 0.983 33 S CB -0.323 62.841 63.200 -0.059 0.000 0.803 33 S HN 0.036 nan 8.310 nan 0.000 0.480 34 S N 1.714 117.379 115.700 -0.058 0.000 2.356 34 S HA -0.074 4.392 4.470 -0.006 0.000 0.223 34 S C 2.092 176.698 174.600 0.010 0.000 1.032 34 S CA 1.704 59.885 58.200 -0.032 0.000 1.005 34 S CB -0.951 62.360 63.200 0.186 0.000 0.867 34 S HN 0.730 nan 8.310 nan 0.000 0.449 35 T N 2.343 116.913 114.554 0.026 0.000 2.777 35 T HA -0.003 4.343 4.350 -0.006 0.000 0.266 35 T C 2.143 176.867 174.700 0.040 0.000 1.040 35 T CA 1.199 63.317 62.100 0.030 0.000 1.141 35 T CB -0.473 68.412 68.868 0.028 0.000 0.868 35 T HN 0.451 nan 8.240 nan 0.000 0.444 36 A N 1.368 124.208 122.820 0.034 0.000 1.933 36 A HA 0.198 4.515 4.320 -0.006 0.000 0.218 36 A C 2.618 180.222 177.584 0.033 0.000 1.175 36 A CA 1.721 53.786 52.037 0.047 0.000 0.628 36 A CB -1.001 18.023 19.000 0.039 0.000 0.814 36 A HN 0.499 nan 8.150 nan 0.000 0.444 37 A N -0.519 122.294 122.820 -0.011 0.000 1.902 37 A HA 0.007 4.323 4.320 -0.006 0.000 0.217 37 A C 2.213 179.812 177.584 0.026 0.000 1.181 37 A CA 1.746 53.769 52.037 -0.024 0.000 0.623 37 A CB -0.894 18.012 19.000 -0.157 0.000 0.818 37 A HN 0.376 nan 8.150 nan 0.000 0.443 38 V N 0.166 120.078 119.914 -0.003 0.000 2.343 38 V HA -0.253 3.863 4.120 -0.006 0.000 0.247 38 V C 2.564 178.729 176.094 0.117 0.000 1.051 38 V CA 1.904 64.217 62.300 0.022 0.000 1.036 38 V CB -0.768 31.012 31.823 -0.073 0.000 0.654 38 V HN 0.562 nan 8.190 nan 0.000 0.451 39 L N 0.053 121.334 121.223 0.097 0.000 2.046 39 L HA -0.166 4.170 4.340 -0.006 0.000 0.208 39 L C 2.726 179.644 176.870 0.080 0.000 1.077 39 L CA 1.675 56.575 54.840 0.100 0.000 0.747 39 L CB -0.787 41.335 42.059 0.104 0.000 0.896 39 L HN 0.367 nan 8.230 nan 0.000 0.432 40 A N -0.796 122.073 122.820 0.082 0.000 1.930 40 A HA -0.281 4.035 4.320 -0.006 0.000 0.217 40 A C 2.098 179.742 177.584 0.099 0.000 1.175 40 A CA 1.814 53.895 52.037 0.073 0.000 0.627 40 A CB -0.770 18.277 19.000 0.078 0.000 0.815 40 A HN 0.516 nan 8.150 nan 0.000 0.443 41 H N 0.103 119.197 119.070 0.040 0.000 2.357 41 H HA -0.006 4.546 4.556 -0.006 0.000 0.301 41 H C 1.869 177.230 175.328 0.056 0.000 1.082 41 H CA 2.083 58.163 56.048 0.052 0.000 1.342 41 H CB -0.091 29.716 29.762 0.074 0.000 1.389 41 H HN 0.447 nan 8.280 nan 0.000 0.511 42 K N -0.306 120.094 120.400 0.000 0.000 2.147 42 K HA -0.050 4.267 4.320 -0.006 0.000 0.205 42 K C 2.318 178.876 176.600 -0.070 0.000 1.049 42 K CA 0.891 57.146 56.287 -0.053 0.000 0.936 42 K CB -0.002 32.523 32.500 0.041 0.000 0.722 42 K HN 0.350 nan 8.250 nan 0.000 0.446 43 A N 1.653 124.452 122.820 -0.036 0.000 1.854 43 A HA -0.069 4.247 4.320 -0.006 0.000 0.214 43 A C 1.972 179.525 177.584 -0.052 0.000 1.192 43 A CA 1.390 53.404 52.037 -0.038 0.000 0.611 43 A CB -0.350 18.634 19.000 -0.027 0.000 0.832 43 A HN 0.429 nan 8.150 nan 0.000 0.442 44 I N -4.560 115.983 120.570 -0.046 0.000 4.081 44 I HA 0.507 4.673 4.170 -0.006 0.000 0.333 44 I C 1.070 177.160 176.117 -0.044 0.000 1.413 44 I CA 0.219 61.499 61.300 -0.033 0.000 1.110 44 I CB -0.212 37.790 38.000 0.002 0.000 1.082 44 I HN 0.454 nan 8.210 nan 0.000 0.402 45 G N 3.723 112.439 108.800 -0.141 0.000 2.651 45 G HA2 -0.456 3.501 3.960 -0.006 0.000 0.315 45 G HA3 -0.456 3.501 3.960 -0.006 0.000 0.315 45 G C 0.791 175.714 174.900 0.037 0.000 1.258 45 G CA 0.969 45.959 45.100 -0.183 0.000 1.002 45 G HN 0.686 nan 8.290 nan 0.000 0.551 46 D N 0.907 121.330 120.400 0.038 0.000 2.351 46 D HA -0.076 4.560 4.640 -0.006 0.000 0.216 46 D C 2.087 178.366 176.300 -0.035 0.000 0.968 46 D CA 1.194 55.206 54.000 0.019 0.000 0.899 46 D CB -0.324 40.480 40.800 0.006 0.000 0.907 46 D HN 0.612 nan 8.370 nan 0.000 0.514 47 R N -0.570 119.951 120.500 0.035 0.000 2.307 47 R HA 0.108 4.444 4.340 -0.006 0.000 0.199 47 R C 0.383 176.786 176.300 0.171 0.000 1.000 47 R CA -0.255 55.910 56.100 0.108 0.000 1.023 47 R CB -0.004 30.358 30.300 0.103 0.000 0.908 47 R HN 0.167 nan 8.270 nan 0.000 0.473 48 L N 1.354 122.641 121.223 0.107 0.000 2.264 48 L HA 0.175 4.511 4.340 -0.006 0.000 0.289 48 L C -0.756 176.170 176.870 0.094 0.000 1.044 48 L CA -0.171 54.763 54.840 0.156 0.000 0.807 48 L CB 0.699 42.855 42.059 0.162 0.000 1.192 48 L HN 0.036 nan 8.230 nan 0.000 0.425 49 H N 5.305 124.456 119.070 0.136 0.000 2.581 49 H HA 0.528 5.081 4.556 -0.006 0.000 0.308 49 H C -0.562 174.858 175.328 0.152 0.000 1.040 49 H CA -0.556 55.594 56.048 0.170 0.000 1.231 49 H CB 1.513 31.341 29.762 0.110 0.000 1.396 49 H HN 0.807 nan 8.280 nan 0.000 0.467 50 A N 4.485 127.452 122.820 0.244 0.000 2.252 50 A HA 0.403 4.719 4.320 -0.006 0.000 0.309 50 A C 0.005 177.740 177.584 0.251 0.000 1.285 50 A CA -0.595 51.546 52.037 0.174 0.000 0.900 50 A CB 0.364 19.390 19.000 0.044 0.000 1.157 50 A HN 0.452 nan 8.150 nan 0.000 0.536 51 V N 3.565 123.634 119.914 0.259 0.000 2.370 51 V HA 0.373 4.489 4.120 -0.006 0.000 0.279 51 V C -0.729 175.570 176.094 0.341 0.000 1.029 51 V CA -0.285 62.185 62.300 0.282 0.000 0.870 51 V CB 0.795 32.752 31.823 0.224 0.000 0.984 51 V HN 0.743 nan 8.190 nan 0.000 0.451 52 F N 6.294 126.327 119.950 0.138 0.000 2.402 52 F HA 0.664 5.189 4.527 -0.004 0.000 0.355 52 F C -0.363 175.461 175.800 0.040 0.000 1.123 52 F CA -1.094 56.972 58.000 0.110 0.000 1.021 52 F CB 1.514 40.597 39.000 0.139 0.000 1.160 52 F HN 0.249 nan 8.300 nan 0.000 0.451 53 V N 6.372 126.107 119.914 -0.298 0.000 2.364 53 V HA 0.218 4.335 4.120 -0.006 0.000 0.272 53 V C -0.027 175.656 176.094 -0.685 0.000 1.036 53 V CA -0.803 61.264 62.300 -0.390 0.000 0.880 53 V CB 0.995 32.805 31.823 -0.021 0.000 0.991 53 V HN 0.692 nan 8.190 nan 0.000 0.460 54 N N 3.665 121.901 118.700 -0.774 0.000 2.415 54 N HA 0.073 4.809 4.740 -0.006 0.000 0.246 54 N C 1.271 176.524 175.510 -0.428 0.000 1.078 54 N CA 0.251 52.943 53.050 -0.597 0.000 0.942 54 N CB 1.675 39.881 38.487 -0.469 0.000 1.140 54 N HN 0.804 nan 8.380 nan 0.000 0.501 55 T N 0.281 114.500 114.554 -0.559 0.000 3.055 55 T HA 0.156 4.502 4.350 -0.006 0.000 0.265 55 T C 1.280 175.304 174.700 -1.127 0.000 1.111 55 T CA 0.658 62.116 62.100 -1.071 0.000 1.118 55 T CB -0.066 68.005 68.868 -1.328 0.000 0.909 55 T HN 0.571 nan 8.240 nan 0.000 0.501 56 G N 0.991 109.406 108.800 -0.642 0.000 2.176 56 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.232 56 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.232 56 G C 0.227 174.944 174.900 -0.305 0.000 0.986 56 G CA 0.047 44.907 45.100 -0.401 0.000 0.643 56 G HN 0.541 nan 8.290 nan 0.000 0.522 57 F N 1.340 121.209 119.950 -0.134 0.000 2.708 57 F HA 0.551 5.071 4.527 -0.011 0.000 0.300 57 F C 1.177 177.031 175.800 0.090 0.000 1.118 57 F CA -1.203 56.757 58.000 -0.067 0.000 1.307 57 F CB -0.121 38.763 39.000 -0.193 0.000 0.986 57 F HN 0.075 nan 8.300 nan 0.000 0.522 58 L N 0.256 121.601 121.223 0.204 0.000 2.439 58 L HA 0.456 4.793 4.340 -0.006 0.000 0.259 58 L C 0.908 177.851 176.870 0.123 0.000 1.129 58 L CA -0.903 54.063 54.840 0.211 0.000 0.803 58 L CB 0.746 42.903 42.059 0.164 0.000 1.161 58 L HN 0.004 nan 8.230 nan 0.000 0.462 59 R N 0.493 120.951 120.500 -0.070 0.000 2.707 59 R HA 0.137 4.473 4.340 -0.006 0.000 0.270 59 R C -0.051 176.232 176.300 -0.029 0.000 1.083 59 R CA -0.588 55.450 56.100 -0.104 0.000 1.182 59 R CB 0.392 30.497 30.300 -0.326 0.000 1.084 59 R HN 0.394 nan 8.270 nan 0.000 0.528 60 K N 0.852 121.243 120.400 -0.015 0.000 2.491 60 K HA -0.097 4.219 4.320 -0.006 0.000 0.279 60 K C 0.627 177.221 176.600 -0.010 0.000 1.026 60 K CA 1.240 57.529 56.287 0.004 0.000 1.070 60 K CB 0.073 32.572 32.500 -0.002 0.000 0.887 60 K HN 0.788 nan 8.250 nan 0.000 0.481 61 G N 3.200 112.016 108.800 0.026 0.000 2.212 61 G HA2 -0.375 3.581 3.960 -0.006 0.000 0.266 61 G HA3 -0.375 3.581 3.960 -0.006 0.000 0.266 61 G C 0.755 175.702 174.900 0.078 0.000 0.978 61 G CA 0.736 45.859 45.100 0.038 0.000 0.632 61 G HN 0.837 nan 8.290 nan 0.000 0.537 62 E N 1.089 121.330 120.200 0.068 0.000 2.031 62 E HA -0.048 4.298 4.350 -0.006 0.000 0.193 62 E C 0.159 176.903 176.600 0.240 0.000 0.994 62 E CA 1.444 57.915 56.400 0.117 0.000 0.800 62 E CB -0.209 29.513 29.700 0.037 0.000 0.752 62 E HN 0.477 nan 8.360 nan 0.000 0.447 63 P HA -0.140 nan 4.420 nan 0.000 0.215 63 P C 0.603 178.072 177.300 0.281 0.000 1.153 63 P CA 1.525 64.924 63.100 0.498 0.000 0.853 63 P CB 0.038 32.031 31.700 0.487 0.000 0.788 64 E N -1.543 118.760 120.200 0.172 0.000 2.110 64 E HA -0.163 4.183 4.350 -0.006 0.000 0.193 64 E C 1.712 178.362 176.600 0.083 0.000 0.988 64 E CA 0.907 57.358 56.400 0.085 0.000 0.804 64 E CB -1.067 28.676 29.700 0.071 0.000 0.745 64 E HN 0.212 nan 8.360 nan 0.000 0.458 65 F N 0.432 120.370 119.950 -0.019 0.000 2.146 65 F HA -0.172 4.351 4.527 -0.007 0.000 0.298 65 F C 1.940 177.699 175.800 -0.068 0.000 1.096 65 F CA 0.905 58.875 58.000 -0.051 0.000 1.275 65 F CB -0.257 38.709 39.000 -0.056 0.000 1.008 65 F HN -0.151 nan 8.300 nan 0.000 0.480 66 V N -0.447 119.406 119.914 -0.102 0.000 2.295 66 V HA -0.292 3.824 4.120 -0.006 0.000 0.246 66 V C 2.403 178.404 176.094 -0.156 0.000 1.049 66 V CA 1.707 63.875 62.300 -0.219 0.000 1.024 66 V CB -0.822 30.612 31.823 -0.648 0.000 0.648 66 V HN 0.254 nan 8.190 nan 0.000 0.447 67 V N 0.154 119.999 119.914 -0.115 0.000 2.295 67 V HA -0.293 3.823 4.120 -0.006 0.000 0.246 67 V C 2.439 178.471 176.094 -0.104 0.000 1.049 67 V CA 2.414 64.685 62.300 -0.047 0.000 1.024 67 V CB -0.706 31.086 31.823 -0.051 0.000 0.648 67 V HN 0.598 nan 8.190 nan 0.000 0.447 68 K N -0.182 120.117 120.400 -0.168 0.000 2.057 68 K HA -0.204 4.113 4.320 -0.006 0.000 0.207 68 K C 2.122 178.548 176.600 -0.290 0.000 1.049 68 K CA 2.113 58.282 56.287 -0.197 0.000 0.931 68 K CB -0.297 32.094 32.500 -0.182 0.000 0.714 68 K HN 0.512 nan 8.250 nan 0.000 0.440 69 T N 0.328 114.581 114.554 -0.502 0.000 2.701 69 T HA -0.066 4.280 4.350 -0.006 0.000 0.263 69 T C 1.532 175.940 174.700 -0.486 0.000 1.040 69 T CA 1.524 63.240 62.100 -0.639 0.000 1.147 69 T CB -0.259 67.930 68.868 -1.132 0.000 0.865 69 T HN 0.171 nan 8.240 nan 0.000 0.426 70 F N 0.641 120.509 119.950 -0.137 0.000 2.317 70 F HA 0.306 4.830 4.527 -0.004 0.000 0.293 70 F C 2.517 178.278 175.800 -0.065 0.000 1.085 70 F CA 0.239 58.183 58.000 -0.094 0.000 1.390 70 F CB -0.210 38.680 39.000 -0.184 0.000 1.077 70 F HN -0.057 nan 8.300 nan 0.000 0.517 71 R N 0.537 121.078 120.500 0.067 0.000 2.055 71 R HA -0.064 4.272 4.340 -0.006 0.000 0.221 71 R C 1.720 178.010 176.300 -0.018 0.000 1.154 71 R CA 1.608 57.722 56.100 0.023 0.000 0.975 71 R CB -0.350 29.960 30.300 0.016 0.000 0.869 71 R HN 0.034 nan 8.270 nan 0.000 0.437 72 D N 0.600 120.968 120.400 -0.052 0.000 2.084 72 D HA -0.143 4.493 4.640 -0.006 0.000 0.196 72 D C 1.821 178.065 176.300 -0.093 0.000 0.985 72 D CA 1.585 55.542 54.000 -0.071 0.000 0.826 72 D CB -0.146 40.602 40.800 -0.087 0.000 0.978 72 D HN 0.449 nan 8.370 nan 0.000 0.456 73 E N -0.609 119.511 120.200 -0.133 0.000 2.060 73 E HA -0.009 4.337 4.350 -0.006 0.000 0.189 73 E C 1.831 178.272 176.600 -0.265 0.000 0.974 73 E CA 0.391 56.663 56.400 -0.213 0.000 0.808 73 E CB -0.099 29.431 29.700 -0.283 0.000 0.768 73 E HN 0.200 nan 8.360 nan 0.000 0.453 74 F N 0.162 120.002 119.950 -0.183 0.000 2.743 74 F HA 0.192 4.716 4.527 -0.005 0.000 0.297 74 F C 1.492 177.215 175.800 -0.128 0.000 1.131 74 F CA 0.719 58.632 58.000 -0.144 0.000 1.426 74 F CB 0.580 39.472 39.000 -0.180 0.000 1.116 74 F HN 0.089 nan 8.300 nan 0.000 0.583 75 G N 1.351 110.167 108.800 0.026 0.000 2.221 75 G HA2 -0.329 3.628 3.960 -0.006 0.000 0.265 75 G HA3 -0.329 3.628 3.960 -0.006 0.000 0.265 75 G C 0.328 175.198 174.900 -0.051 0.000 1.041 75 G CA -0.050 45.058 45.100 0.013 0.000 0.807 75 G HN 0.228 nan 8.290 nan 0.000 0.502 76 M N -0.367 119.136 119.600 -0.161 0.000 2.228 76 M HA 0.198 4.674 4.480 -0.006 0.000 0.326 76 M C 0.864 177.133 176.300 -0.052 0.000 1.122 76 M CA -0.503 54.655 55.300 -0.237 0.000 1.161 76 M CB 0.435 32.911 32.600 -0.207 0.000 1.437 76 M HN 0.082 nan 8.290 nan 0.000 0.465 77 N N 2.783 121.464 118.700 -0.032 0.000 2.895 77 N HA 0.200 4.937 4.740 -0.006 0.000 0.277 77 N C -1.574 173.934 175.510 -0.003 0.000 1.185 77 N CA -0.158 52.852 53.050 -0.066 0.000 1.106 77 N CB -0.348 38.023 38.487 -0.193 0.000 1.422 77 N HN 0.405 nan 8.380 nan 0.000 0.521 78 L N 3.228 124.460 121.223 0.016 0.000 2.326 78 L HA 0.287 4.623 4.340 -0.006 0.000 0.278 78 L C -0.322 176.588 176.870 0.067 0.000 1.092 78 L CA -0.241 54.661 54.840 0.103 0.000 0.810 78 L CB 0.589 42.721 42.059 0.121 0.000 1.153 78 L HN 0.426 nan 8.230 nan 0.000 0.439 79 H N 5.178 124.347 119.070 0.166 0.000 2.638 79 H HA 0.123 4.676 4.556 -0.005 0.000 0.303 79 H C -1.427 174.030 175.328 0.215 0.000 1.034 79 H CA -0.418 55.727 56.048 0.161 0.000 1.225 79 H CB 0.824 30.652 29.762 0.110 0.000 1.394 79 H HN 0.610 nan 8.280 nan 0.000 0.477 80 Y N 4.175 124.584 120.300 0.182 0.000 2.404 80 Y HA 0.234 4.782 4.550 -0.003 0.000 0.344 80 Y C -0.798 175.158 175.900 0.093 0.000 0.995 80 Y CA -0.587 57.622 58.100 0.183 0.000 1.201 80 Y CB 0.514 39.078 38.460 0.172 0.000 1.151 80 Y HN 0.253 nan 8.280 nan 0.000 0.517 81 V N 6.868 126.504 119.914 -0.464 0.000 2.334 81 V HA 0.153 4.270 4.120 -0.006 0.000 0.281 81 V C -0.452 175.304 176.094 -0.563 0.000 1.016 81 V CA -0.969 61.109 62.300 -0.369 0.000 0.832 81 V CB 1.264 32.968 31.823 -0.198 0.000 0.999 81 V HN 0.690 nan 8.190 nan 0.000 0.439 82 D N 4.630 124.797 120.400 -0.388 0.000 2.411 82 D HA 0.440 5.077 4.640 -0.006 0.000 0.225 82 D C 0.484 176.715 176.300 -0.114 0.000 1.156 82 D CA -0.089 53.755 54.000 -0.260 0.000 0.874 82 D CB 1.746 42.512 40.800 -0.056 0.000 1.034 82 D HN 0.639 nan 8.370 nan 0.000 0.502 83 A N 3.972 126.743 122.820 -0.081 0.000 2.564 83 A HA 0.071 4.387 4.320 -0.006 0.000 0.279 83 A C 1.633 179.315 177.584 0.163 0.000 1.232 83 A CA -0.197 51.866 52.037 0.044 0.000 0.950 83 A CB 0.145 19.215 19.000 0.116 0.000 1.138 83 A HN 0.567 nan 8.150 nan 0.000 0.526 84 Q N 0.481 120.329 119.800 0.080 0.000 2.112 84 Q HA -0.241 4.095 4.340 -0.006 0.000 0.206 84 Q C 0.850 177.015 176.000 0.275 0.000 0.987 84 Q CA 1.837 57.717 55.803 0.127 0.000 0.858 84 Q CB -0.236 28.581 28.738 0.131 0.000 0.905 84 Q HN 0.588 nan 8.270 nan 0.000 0.420 85 D N 0.366 120.875 120.400 0.181 0.000 2.123 85 D HA -0.141 4.495 4.640 -0.006 0.000 0.196 85 D C 1.878 178.263 176.300 0.142 0.000 0.992 85 D CA 1.115 55.213 54.000 0.163 0.000 0.833 85 D CB -0.236 40.609 40.800 0.075 0.000 0.954 85 D HN 0.225 nan 8.370 nan 0.000 0.455 86 R N -0.506 120.028 120.500 0.056 0.000 2.081 86 R HA -0.071 4.265 4.340 -0.006 0.000 0.235 86 R C 2.360 178.602 176.300 -0.097 0.000 1.131 86 R CA 0.812 56.869 56.100 -0.071 0.000 0.960 86 R CB -0.382 29.787 30.300 -0.218 0.000 0.856 86 R HN 0.221 nan 8.270 nan 0.000 0.436 87 F N -0.383 119.557 119.950 -0.017 0.000 2.128 87 F HA -0.096 4.434 4.527 0.004 0.000 0.295 87 F C 2.017 177.874 175.800 0.095 0.000 1.100 87 F CA 1.127 59.114 58.000 -0.022 0.000 1.260 87 F CB -0.447 38.381 39.000 -0.288 0.000 1.009 87 F HN -0.135 nan 8.300 nan 0.000 0.476 88 F N -0.291 119.837 119.950 0.297 0.000 2.102 88 F HA -0.225 4.299 4.527 -0.006 0.000 0.298 88 F C 2.840 178.736 175.800 0.159 0.000 1.105 88 F CA 1.737 59.897 58.000 0.266 0.000 1.239 88 F CB -1.205 37.905 39.000 0.182 0.000 0.991 88 F HN -0.093 nan 8.300 nan 0.000 0.474 89 S N -0.245 115.628 115.700 0.290 0.000 2.368 89 S HA -0.178 4.289 4.470 -0.006 0.000 0.225 89 S C 2.250 176.917 174.600 0.112 0.000 1.030 89 S CA 1.115 59.411 58.200 0.159 0.000 0.999 89 S CB -0.554 62.703 63.200 0.094 0.000 0.844 89 S HN 0.295 nan 8.310 nan 0.000 0.459 90 A N 0.711 123.584 122.820 0.089 0.000 2.067 90 A HA 0.169 4.486 4.320 -0.006 0.000 0.219 90 A C 1.934 179.563 177.584 0.075 0.000 1.158 90 A CA 0.962 53.028 52.037 0.049 0.000 0.661 90 A CB -0.472 18.524 19.000 -0.007 0.000 0.801 90 A HN 0.590 nan 8.150 nan 0.000 0.452 91 L N -0.839 120.458 121.223 0.124 0.000 2.592 91 L HA 0.096 4.432 4.340 -0.006 0.000 0.227 91 L C 0.904 177.830 176.870 0.095 0.000 1.127 91 L CA -0.189 54.713 54.840 0.103 0.000 0.884 91 L CB -0.190 41.935 42.059 0.110 0.000 1.065 91 L HN 0.261 nan 8.230 nan 0.000 0.457 92 K N 0.895 121.358 120.400 0.103 0.000 2.491 92 K HA 0.079 4.395 4.320 -0.006 0.000 0.279 92 K C 1.276 177.908 176.600 0.055 0.000 1.026 92 K CA 1.020 57.358 56.287 0.085 0.000 1.070 92 K CB 0.231 32.776 32.500 0.075 0.000 0.887 92 K HN 0.216 nan 8.250 nan 0.000 0.481 93 G N 2.184 111.012 108.800 0.048 0.000 2.189 93 G HA2 -0.259 3.698 3.960 -0.006 0.000 0.267 93 G HA3 -0.259 3.698 3.960 -0.006 0.000 0.267 93 G C -0.054 174.860 174.900 0.023 0.000 0.975 93 G CA 0.293 45.412 45.100 0.031 0.000 0.644 93 G HN 0.517 nan 8.290 nan 0.000 0.537 94 V N 1.727 121.656 119.914 0.025 0.000 2.432 94 V HA 0.526 4.642 4.120 -0.006 0.000 0.271 94 V C 1.472 177.568 176.094 0.004 0.000 1.046 94 V CA 0.832 63.141 62.300 0.013 0.000 0.945 94 V CB 1.162 32.993 31.823 0.014 0.000 0.992 94 V HN 0.649 nan 8.190 nan 0.000 0.471 95 T N -0.284 114.271 114.554 0.001 0.000 2.969 95 T HA 0.093 4.440 4.350 -0.006 0.000 0.250 95 T C 0.496 175.192 174.700 -0.007 0.000 1.021 95 T CA -0.038 62.060 62.100 -0.003 0.000 1.003 95 T CB -0.027 68.841 68.868 0.000 0.000 1.040 95 T HN 0.551 nan 8.240 nan 0.000 0.492 96 D N 3.201 123.598 120.400 -0.005 0.000 2.417 96 D HA 0.221 4.857 4.640 -0.006 0.000 0.250 96 D C -1.531 174.761 176.300 -0.013 0.000 1.166 96 D CA -1.814 52.183 54.000 -0.006 0.000 0.881 96 D CB 1.405 42.203 40.800 -0.004 0.000 1.164 96 D HN -0.015 nan 8.370 nan 0.000 0.467 97 P HA -0.187 nan 4.420 nan 0.000 0.215 97 P C 0.948 178.233 177.300 -0.026 0.000 1.157 97 P CA 1.055 64.142 63.100 -0.022 0.000 0.874 97 P CB 0.151 31.845 31.700 -0.010 0.000 0.790 98 E N -0.447 119.743 120.200 -0.017 0.000 2.077 98 E HA -0.255 4.092 4.350 -0.006 0.000 0.193 98 E C 2.019 178.611 176.600 -0.014 0.000 0.989 98 E CA 1.062 57.452 56.400 -0.016 0.000 0.800 98 E CB -0.190 29.504 29.700 -0.011 0.000 0.746 98 E HN 0.058 nan 8.360 nan 0.000 0.452 99 E N 0.788 120.982 120.200 -0.010 0.000 2.077 99 E HA -0.175 4.172 4.350 -0.006 0.000 0.193 99 E C 1.792 178.388 176.600 -0.005 0.000 0.989 99 E CA 1.450 57.847 56.400 -0.005 0.000 0.800 99 E CB 0.092 29.791 29.700 -0.002 0.000 0.746 99 E HN 0.146 nan 8.360 nan 0.000 0.452 100 K N -0.214 120.175 120.400 -0.018 0.000 2.026 100 K HA -0.101 4.215 4.320 -0.006 0.000 0.208 100 K C 2.369 178.955 176.600 -0.023 0.000 1.048 100 K CA 1.447 57.716 56.287 -0.030 0.000 0.929 100 K CB -0.127 32.333 32.500 -0.068 0.000 0.713 100 K HN 0.030 nan 8.250 nan 0.000 0.439 101 R N 0.912 121.392 120.500 -0.033 0.000 2.096 101 R HA -0.122 4.214 4.340 -0.006 0.000 0.235 101 R C 2.347 178.650 176.300 0.004 0.000 1.127 101 R CA 1.296 57.379 56.100 -0.028 0.000 0.968 101 R CB -0.107 30.166 30.300 -0.044 0.000 0.861 101 R HN 0.155 nan 8.270 nan 0.000 0.440 102 K N 1.112 121.516 120.400 0.006 0.000 2.026 102 K HA -0.134 4.182 4.320 -0.006 0.000 0.208 102 K C 2.000 178.621 176.600 0.035 0.000 1.048 102 K CA 1.355 57.652 56.287 0.016 0.000 0.929 102 K CB -0.068 32.437 32.500 0.009 0.000 0.713 102 K HN 0.078 nan 8.250 nan 0.000 0.439 103 I N 1.021 121.613 120.570 0.037 0.000 2.226 103 I HA -0.285 3.882 4.170 -0.006 0.000 0.245 103 I C 2.273 178.449 176.117 0.099 0.000 1.100 103 I CA 1.163 62.492 61.300 0.049 0.000 1.374 103 I CB -0.178 37.849 38.000 0.044 0.000 1.057 103 I HN 0.203 nan 8.210 nan 0.000 0.413 104 I N 0.599 121.262 120.570 0.154 0.000 2.226 104 I HA -0.221 3.945 4.170 -0.006 0.000 0.245 104 I C 2.646 178.952 176.117 0.316 0.000 1.100 104 I CA 1.615 63.109 61.300 0.322 0.000 1.374 104 I CB -0.834 37.319 38.000 0.255 0.000 1.057 104 I HN 0.271 nan 8.210 nan 0.000 0.413 105 G N 0.507 109.407 108.800 0.166 0.000 2.418 105 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.217 105 G HA3 -0.272 3.685 3.960 -0.006 0.000 0.217 105 G C 1.771 176.774 174.900 0.172 0.000 1.158 105 G CA 0.668 45.857 45.100 0.149 0.000 0.771 105 G HN 0.289 nan 8.290 nan 0.000 0.545 106 R N -0.085 120.478 120.500 0.105 0.000 2.073 106 R HA -0.029 4.308 4.340 -0.006 0.000 0.234 106 R C 2.580 178.897 176.300 0.028 0.000 1.134 106 R CA 1.529 57.664 56.100 0.059 0.000 0.952 106 R CB -0.415 29.898 30.300 0.021 0.000 0.850 106 R HN 0.227 nan 8.270 nan 0.000 0.433 107 V N 0.919 120.817 119.914 -0.026 0.000 2.407 107 V HA -0.224 3.892 4.120 -0.006 0.000 0.248 107 V C 2.027 178.025 176.094 -0.161 0.000 1.055 107 V CA 1.833 63.984 62.300 -0.249 0.000 1.049 107 V CB -0.686 30.744 31.823 -0.654 0.000 0.662 107 V HN 0.335 nan 8.190 nan 0.000 0.455 108 F N 0.596 120.585 119.950 0.065 0.000 2.102 108 F HA -0.183 4.337 4.527 -0.012 0.000 0.298 108 F C 2.117 177.992 175.800 0.126 0.000 1.105 108 F CA 1.757 59.903 58.000 0.242 0.000 1.239 108 F CB -0.163 38.990 39.000 0.256 0.000 0.991 108 F HN 0.051 nan 8.300 nan 0.000 0.474 109 I N 0.210 120.895 120.570 0.192 0.000 2.226 109 I HA -0.272 3.895 4.170 -0.006 0.000 0.245 109 I C 2.219 178.340 176.117 0.008 0.000 1.100 109 I CA 1.576 62.945 61.300 0.114 0.000 1.374 109 I CB -0.595 37.486 38.000 0.135 0.000 1.057 109 I HN 0.222 nan 8.210 nan 0.000 0.413 110 E N 0.373 120.549 120.200 -0.040 0.000 2.058 110 E HA -0.193 4.153 4.350 -0.006 0.000 0.194 110 E C 2.329 178.856 176.600 -0.122 0.000 0.997 110 E CA 1.440 57.791 56.400 -0.081 0.000 0.801 110 E CB -0.114 29.521 29.700 -0.108 0.000 0.746 110 E HN 0.286 nan 8.360 nan 0.000 0.450 111 V N 0.891 120.700 119.914 -0.175 0.000 2.295 111 V HA -0.239 3.877 4.120 -0.006 0.000 0.246 111 V C 2.007 177.981 176.094 -0.201 0.000 1.049 111 V CA 1.753 63.936 62.300 -0.196 0.000 1.024 111 V CB -0.486 31.213 31.823 -0.207 0.000 0.648 111 V HN 0.225 nan 8.190 nan 0.000 0.447 112 F N 1.025 120.720 119.950 -0.425 0.000 2.134 112 F HA -0.197 4.323 4.527 -0.011 0.000 0.299 112 F C 2.509 178.183 175.800 -0.211 0.000 1.097 112 F CA 2.291 60.072 58.000 -0.366 0.000 1.264 112 F CB -0.227 38.508 39.000 -0.442 0.000 1.001 112 F HN 0.217 nan 8.300 nan 0.000 0.479 113 E N -0.019 120.124 120.200 -0.095 0.000 2.077 113 E HA -0.289 4.057 4.350 -0.006 0.000 0.193 113 E C 2.248 178.729 176.600 -0.198 0.000 0.989 113 E CA 1.407 57.728 56.400 -0.132 0.000 0.800 113 E CB -0.312 29.366 29.700 -0.038 0.000 0.746 113 E HN 0.639 nan 8.360 nan 0.000 0.452 114 E N -0.233 119.861 120.200 -0.177 0.000 2.077 114 E HA -0.175 4.171 4.350 -0.006 0.000 0.193 114 E C 2.057 178.536 176.600 -0.203 0.000 0.989 114 E CA 1.436 57.739 56.400 -0.161 0.000 0.800 114 E CB 0.179 29.799 29.700 -0.134 0.000 0.746 114 E HN 0.161 nan 8.360 nan 0.000 0.452 115 V N 1.049 120.799 119.914 -0.273 0.000 2.379 115 V HA -0.194 3.922 4.120 -0.006 0.000 0.245 115 V C 2.436 178.287 176.094 -0.406 0.000 1.044 115 V CA 1.603 63.716 62.300 -0.313 0.000 1.036 115 V CB -0.677 30.940 31.823 -0.343 0.000 0.664 115 V HN 0.421 nan 8.190 nan 0.000 0.453 116 A N -0.074 122.424 122.820 -0.537 0.000 1.940 116 A HA -0.290 4.026 4.320 -0.006 0.000 0.219 116 A C 2.327 179.723 177.584 -0.314 0.000 1.176 116 A CA 2.278 54.007 52.037 -0.514 0.000 0.631 116 A CB -0.513 18.124 19.000 -0.605 0.000 0.814 116 A HN 0.527 nan 8.150 nan 0.000 0.446 117 K N -0.453 119.801 120.400 -0.243 0.000 2.097 117 K HA -0.162 4.154 4.320 -0.006 0.000 0.206 117 K C 1.740 178.248 176.600 -0.154 0.000 1.049 117 K CA 1.414 57.601 56.287 -0.167 0.000 0.933 117 K CB -0.028 32.394 32.500 -0.129 0.000 0.717 117 K HN 0.241 nan 8.250 nan 0.000 0.442 118 K N 0.487 120.787 120.400 -0.166 0.000 2.155 118 K HA -0.048 4.268 4.320 -0.006 0.000 0.203 118 K C 2.050 178.559 176.600 -0.152 0.000 1.052 118 K CA 0.949 57.159 56.287 -0.129 0.000 0.948 118 K CB -0.087 32.351 32.500 -0.104 0.000 0.728 118 K HN 0.283 nan 8.250 nan 0.000 0.448 119 I N 0.436 120.860 120.570 -0.243 0.000 2.353 119 I HA -0.120 4.046 4.170 -0.006 0.000 0.248 119 I C 1.067 177.026 176.117 -0.263 0.000 1.119 119 I CA 0.997 62.097 61.300 -0.334 0.000 1.417 119 I CB -0.428 37.258 38.000 -0.525 0.000 1.078 119 I HN 0.309 nan 8.210 nan 0.000 0.421 120 G N 1.660 110.338 108.800 -0.204 0.000 2.272 120 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.280 120 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.280 120 G C 0.253 175.080 174.900 -0.122 0.000 1.067 120 G CA 0.121 45.137 45.100 -0.140 0.000 0.902 120 G HN 0.619 nan 8.290 nan 0.000 0.500 121 A N -0.937 121.800 122.820 -0.138 0.000 2.296 121 A HA 0.759 5.076 4.320 -0.006 0.000 0.264 121 A C 0.999 178.541 177.584 -0.069 0.000 1.097 121 A CA 0.600 52.597 52.037 -0.067 0.000 0.811 121 A CB 0.534 19.510 19.000 -0.040 0.000 1.072 121 A HN 0.496 nan 8.150 nan 0.000 0.495 122 E N -1.424 118.743 120.200 -0.056 0.000 2.514 122 E HA 0.157 4.503 4.350 -0.006 0.000 0.215 122 E C -1.262 175.013 176.600 -0.542 0.000 0.946 122 E CA 0.318 56.552 56.400 -0.277 0.000 1.038 122 E CB 0.522 30.032 29.700 -0.317 0.000 1.069 122 E HN 0.653 nan 8.360 nan 0.000 0.503 123 Y N 0.296 120.612 120.300 0.027 0.000 2.462 123 Y HA 0.431 4.978 4.550 -0.005 0.000 0.346 123 Y C -0.744 175.192 175.900 0.060 0.000 0.976 123 Y CA -1.275 56.850 58.100 0.041 0.000 1.044 123 Y CB 1.701 40.187 38.460 0.042 0.000 1.230 123 Y HN -0.114 nan 8.280 nan 0.000 0.455 124 L N 4.751 126.098 121.223 0.207 0.000 2.319 124 L HA 0.604 4.940 4.340 -0.006 0.000 0.281 124 L C -1.421 175.545 176.870 0.160 0.000 1.005 124 L CA -0.567 54.379 54.840 0.178 0.000 0.828 124 L CB 0.476 42.625 42.059 0.149 0.000 1.227 124 L HN 0.417 nan 8.230 nan 0.000 0.415 125 I N 4.480 125.139 120.570 0.147 0.000 2.396 125 I HA 0.419 4.586 4.170 -0.006 0.000 0.292 125 I C 0.026 176.189 176.117 0.078 0.000 0.999 125 I CA -0.220 61.143 61.300 0.106 0.000 1.310 125 I CB 1.172 39.229 38.000 0.095 0.000 1.404 125 I HN 0.676 nan 8.210 nan 0.000 0.496 126 Q N 3.053 122.887 119.800 0.057 0.000 2.397 126 Q HA 0.453 4.790 4.340 -0.006 0.000 0.275 126 Q C 0.447 176.464 176.000 0.029 0.000 1.090 126 Q CA -0.634 55.187 55.803 0.031 0.000 0.809 126 Q CB 2.604 31.355 28.738 0.023 0.000 1.362 126 Q HN 0.865 nan 8.270 nan 0.000 0.431 127 G N 1.015 109.824 108.800 0.014 0.000 3.440 127 G HA2 0.040 3.996 3.960 -0.006 0.000 0.263 127 G HA3 0.040 3.996 3.960 -0.006 0.000 0.263 127 G C 0.150 175.061 174.900 0.019 0.000 1.236 127 G CA -0.126 44.986 45.100 0.019 0.000 0.927 127 G HN 0.421 nan 8.290 nan 0.000 0.530 128 T N 1.814 116.379 114.554 0.017 0.000 2.905 128 T HA 0.262 4.608 4.350 -0.006 0.000 0.299 128 T C 0.717 175.425 174.700 0.012 0.000 1.024 128 T CA 0.447 62.555 62.100 0.013 0.000 1.151 128 T CB 0.642 69.518 68.868 0.014 0.000 0.987 128 T HN 0.435 nan 8.240 nan 0.000 0.535 129 I N -0.102 120.469 120.570 0.002 0.000 3.133 129 I HA 0.790 4.956 4.170 -0.006 0.000 0.311 129 I C 1.339 177.422 176.117 -0.058 0.000 1.072 129 I CA -1.460 59.826 61.300 -0.022 0.000 1.015 129 I CB 1.034 39.030 38.000 -0.007 0.000 1.233 129 I HN 0.544 nan 8.210 nan 0.000 0.473 130 A N 1.617 124.339 122.820 -0.164 0.000 1.851 130 A HA 0.112 4.429 4.320 -0.006 0.000 0.216 130 A C -0.888 176.671 177.584 -0.042 0.000 1.195 130 A CA 1.363 53.270 52.037 -0.217 0.000 0.622 130 A CB -2.525 16.041 19.000 -0.723 0.000 0.831 130 A HN 0.792 nan 8.150 nan 0.000 0.444 154 N N 1.520 120.210 118.700 -0.017 0.000 2.708 154 N HA -0.158 4.578 4.740 -0.006 0.000 0.255 154 N C -1.107 174.367 175.510 -0.061 0.000 1.046 154 N CA 0.170 53.197 53.050 -0.038 0.000 0.715 154 N CB -0.495 37.964 38.487 -0.046 0.000 0.895 154 N HN 0.296 nan 8.380 nan 0.000 0.545 155 L N 0.899 122.094 121.223 -0.047 0.000 2.422 155 L HA 0.462 4.798 4.340 -0.006 0.000 0.264 155 L C -0.083 176.749 176.870 -0.064 0.000 0.984 155 L CA -0.913 53.882 54.840 -0.076 0.000 0.819 155 L CB 1.904 43.955 42.059 -0.014 0.000 1.330 155 L HN 0.053 nan 8.230 nan 0.000 0.410 156 K N 2.002 122.317 120.400 -0.142 0.000 2.276 156 K HA 0.368 4.684 4.320 -0.006 0.000 0.283 156 K C -0.749 175.917 176.600 0.110 0.000 1.044 156 K CA -0.665 55.600 56.287 -0.036 0.000 0.944 156 K CB 1.396 33.839 32.500 -0.094 0.000 1.012 156 K HN 0.237 nan 8.250 nan 0.000 0.472 157 L N 4.938 126.225 121.223 0.106 0.000 2.349 157 L HA 0.360 4.696 4.340 -0.006 0.000 0.275 157 L C -0.828 176.120 176.870 0.129 0.000 1.115 157 L CA 0.212 55.120 54.840 0.113 0.000 0.820 157 L CB 0.479 42.581 42.059 0.072 0.000 1.135 157 L HN 0.510 nan 8.230 nan 0.000 0.445 158 I N 4.860 125.502 120.570 0.120 0.000 2.478 158 I HA 0.327 4.493 4.170 -0.006 0.000 0.287 158 I C -0.685 175.472 176.117 0.066 0.000 1.042 158 I CA -0.409 60.942 61.300 0.086 0.000 1.067 158 I CB 1.650 39.693 38.000 0.072 0.000 1.233 158 I HN 0.593 nan 8.210 nan 0.000 0.431 159 E N 7.493 127.725 120.200 0.054 0.000 2.593 159 E HA 0.231 4.578 4.350 -0.006 0.000 0.232 159 E C -1.998 174.639 176.600 0.061 0.000 1.026 159 E CA -1.536 54.896 56.400 0.052 0.000 0.772 159 E CB 1.347 31.073 29.700 0.044 0.000 1.310 159 E HN 0.360 nan 8.360 nan 0.000 0.413 160 P HA -0.145 nan 4.420 nan 0.000 0.219 160 P C 0.738 178.153 177.300 0.191 0.000 1.146 160 P CA 1.058 64.216 63.100 0.095 0.000 0.808 160 P CB 0.270 32.023 31.700 0.088 0.000 0.779 161 L N -1.588 119.728 121.223 0.155 0.000 2.667 161 L HA 0.288 4.624 4.340 -0.006 0.000 0.232 161 L C 2.433 179.352 176.870 0.082 0.000 1.138 161 L CA -0.272 54.665 54.840 0.161 0.000 0.921 161 L CB -0.394 41.726 42.059 0.103 0.000 1.180 161 L HN -0.127 nan 8.230 nan 0.000 0.487 162 R N 1.288 121.829 120.500 0.067 0.000 2.133 162 R HA -0.210 4.126 4.340 -0.006 0.000 0.247 162 R C 0.746 177.025 176.300 -0.034 0.000 1.151 162 R CA 2.058 58.169 56.100 0.017 0.000 0.971 162 R CB 0.037 30.354 30.300 0.028 0.000 0.866 162 R HN 0.377 nan 8.270 nan 0.000 0.447 163 D N 0.032 120.431 120.400 -0.003 0.000 2.339 163 D HA 0.102 4.738 4.640 -0.006 0.000 0.217 163 D C 0.113 176.297 176.300 -0.194 0.000 1.050 163 D CA 0.238 54.194 54.000 -0.073 0.000 0.856 163 D CB 0.266 41.084 40.800 0.030 0.000 0.922 163 D HN 0.228 nan 8.370 nan 0.000 0.518 164 L N 0.615 121.742 121.223 -0.160 0.000 2.325 164 L HA 0.304 4.640 4.340 -0.006 0.000 0.279 164 L C -0.121 176.570 176.870 -0.299 0.000 1.054 164 L CA -0.892 53.848 54.840 -0.166 0.000 0.804 164 L CB 0.759 42.803 42.059 -0.025 0.000 1.200 164 L HN -0.153 nan 8.230 nan 0.000 0.436 165 Y N 0.800 121.135 120.300 0.059 0.000 2.374 165 Y HA 0.136 4.682 4.550 -0.006 0.000 0.322 165 Y C 1.281 177.217 175.900 0.060 0.000 1.275 165 Y CA -0.394 57.739 58.100 0.055 0.000 1.307 165 Y CB 0.840 39.328 38.460 0.047 0.000 1.282 165 Y HN 0.511 nan 8.280 nan 0.000 0.509 166 K N 0.751 121.285 120.400 0.223 0.000 2.034 166 K HA -0.274 4.042 4.320 -0.006 0.000 0.214 166 K C 1.455 178.136 176.600 0.136 0.000 1.051 166 K CA 2.372 58.752 56.287 0.155 0.000 0.931 166 K CB -0.316 32.284 32.500 0.168 0.000 0.715 166 K HN 0.944 nan 8.250 nan 0.000 0.446 167 D N 0.081 120.573 120.400 0.153 0.000 2.144 167 D HA -0.208 4.428 4.640 -0.006 0.000 0.199 167 D C 1.339 177.706 176.300 0.112 0.000 0.984 167 D CA 1.407 55.480 54.000 0.122 0.000 0.834 167 D CB -0.383 40.485 40.800 0.114 0.000 0.955 167 D HN 0.488 nan 8.370 nan 0.000 0.465 168 E N 0.403 120.701 120.200 0.162 0.000 2.072 168 E HA -0.075 4.271 4.350 -0.006 0.000 0.191 168 E C 2.482 179.078 176.600 -0.006 0.000 0.985 168 E CA 0.671 57.202 56.400 0.218 0.000 0.801 168 E CB 0.080 29.972 29.700 0.319 0.000 0.750 168 E HN 0.133 nan 8.360 nan 0.000 0.452 169 V N 1.540 121.446 119.914 -0.013 0.000 2.407 169 V HA -0.270 3.846 4.120 -0.006 0.000 0.248 169 V C 2.229 178.240 176.094 -0.139 0.000 1.055 169 V CA 1.779 64.022 62.300 -0.095 0.000 1.049 169 V CB -0.500 31.318 31.823 -0.009 0.000 0.662 169 V HN 0.208 nan 8.190 nan 0.000 0.455 170 R N -0.207 120.252 120.500 -0.068 0.000 2.081 170 R HA -0.161 4.176 4.340 -0.006 0.000 0.235 170 R C 2.307 178.465 176.300 -0.237 0.000 1.131 170 R CA 1.600 57.659 56.100 -0.068 0.000 0.960 170 R CB -0.291 30.024 30.300 0.024 0.000 0.856 170 R HN 0.605 nan 8.270 nan 0.000 0.436 171 E N 0.606 120.650 120.200 -0.260 0.000 2.072 171 E HA -0.191 4.155 4.350 -0.006 0.000 0.191 171 E C 1.930 178.121 176.600 -0.682 0.000 0.985 171 E CA 0.881 57.061 56.400 -0.368 0.000 0.801 171 E CB -0.061 29.548 29.700 -0.151 0.000 0.750 171 E HN 0.090 nan 8.360 nan 0.000 0.452 172 L N 0.937 121.574 121.223 -0.976 0.000 2.046 172 L HA -0.095 4.241 4.340 -0.006 0.000 0.208 172 L C 2.182 178.834 176.870 -0.363 0.000 1.077 172 L CA 1.990 56.227 54.840 -1.005 0.000 0.747 172 L CB -0.633 40.813 42.059 -1.022 0.000 0.896 172 L HN 0.020 nan 8.230 nan 0.000 0.432 173 A N -0.441 122.224 122.820 -0.258 0.000 1.908 173 A HA -0.288 4.028 4.320 -0.006 0.000 0.218 173 A C 2.476 180.005 177.584 -0.091 0.000 1.181 173 A CA 2.105 54.092 52.037 -0.084 0.000 0.627 173 A CB -0.664 18.349 19.000 0.021 0.000 0.818 173 A HN 0.537 nan 8.150 nan 0.000 0.445 174 K N -1.644 118.554 120.400 -0.337 0.000 2.057 174 K HA -0.153 4.163 4.320 -0.006 0.000 0.207 174 K C 1.797 178.326 176.600 -0.117 0.000 1.049 174 K CA 1.592 57.626 56.287 -0.422 0.000 0.931 174 K CB -0.340 31.698 32.500 -0.771 0.000 0.714 174 K HN 0.377 nan 8.250 nan 0.000 0.440 175 F N 1.589 121.385 119.950 -0.258 0.000 2.216 175 F HA -0.103 4.420 4.527 -0.007 0.000 0.300 175 F C 1.413 177.191 175.800 -0.037 0.000 1.085 175 F CA 1.244 59.159 58.000 -0.142 0.000 1.326 175 F CB -0.015 38.860 39.000 -0.209 0.000 1.027 175 F HN -0.017 nan 8.300 nan 0.000 0.497 176 L N -0.242 120.930 121.223 -0.085 0.000 2.610 176 L HA 0.157 4.493 4.340 -0.006 0.000 0.232 176 L C 1.712 178.615 176.870 0.055 0.000 1.149 176 L CA 0.710 55.518 54.840 -0.053 0.000 0.872 176 L CB -0.972 41.127 42.059 0.066 0.000 0.992 176 L HN 0.440 nan 8.230 nan 0.000 0.447 177 G N 0.194 109.015 108.800 0.035 0.000 2.141 177 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.242 177 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.242 177 G C 0.200 175.253 174.900 0.256 0.000 0.982 177 G CA -0.285 44.874 45.100 0.099 0.000 0.662 177 G HN 0.209 nan 8.290 nan 0.000 0.527 178 L N 1.894 123.289 121.223 0.288 0.000 2.452 178 L HA 0.365 4.702 4.340 -0.006 0.000 0.267 178 L C -1.027 176.015 176.870 0.286 0.000 1.188 178 L CA -1.768 53.242 54.840 0.284 0.000 0.821 178 L CB 0.459 42.638 42.059 0.200 0.000 1.102 178 L HN 0.011 nan 8.230 nan 0.000 0.470 179 P HA -0.032 nan 4.420 nan 0.000 0.271 179 P C 0.097 177.262 177.300 -0.225 0.000 1.218 179 P CA -0.220 62.921 63.100 0.069 0.000 0.780 179 P CB 0.722 32.519 31.700 0.161 0.000 0.901 180 E N 2.588 122.485 120.200 -0.505 0.000 2.160 180 E HA -0.207 4.139 4.350 -0.006 0.000 0.195 180 E C 1.320 177.526 176.600 -0.657 0.000 0.991 180 E CA 1.409 57.097 56.400 -1.187 0.000 0.810 180 E CB -0.057 29.295 29.700 -0.581 0.000 0.742 180 E HN 0.384 nan 8.360 nan 0.000 0.466 181 K N -0.165 120.040 120.400 -0.324 0.000 2.280 181 K HA -0.072 4.244 4.320 -0.006 0.000 0.202 181 K C 2.075 178.572 176.600 -0.172 0.000 1.047 181 K CA 0.891 57.016 56.287 -0.271 0.000 0.942 181 K CB 0.107 32.365 32.500 -0.404 0.000 0.739 181 K HN 0.225 nan 8.250 nan 0.000 0.457 182 I N -0.694 119.822 120.570 -0.090 0.000 2.685 182 I HA -0.158 4.009 4.170 -0.006 0.000 0.251 182 I C 1.901 178.033 176.117 0.025 0.000 1.102 182 I CA 0.206 61.525 61.300 0.031 0.000 1.442 182 I CB -0.142 37.951 38.000 0.155 0.000 1.194 182 I HN 0.107 nan 8.210 nan 0.000 0.448 183 Y N 0.163 120.488 120.300 0.042 0.000 2.497 183 Y HA 0.050 4.596 4.550 -0.006 0.000 0.292 183 Y C 1.358 177.265 175.900 0.012 0.000 1.137 183 Y CA 0.629 58.742 58.100 0.021 0.000 1.285 183 Y CB -1.015 37.453 38.460 0.013 0.000 0.991 183 Y HN 0.097 nan 8.280 nan 0.000 0.556 184 N N 0.728 119.411 118.700 -0.028 0.000 2.200 184 N HA 0.095 4.831 4.740 -0.006 0.000 0.224 184 N C -0.420 175.058 175.510 -0.053 0.000 1.179 184 N CA -0.252 52.806 53.050 0.013 0.000 0.877 184 N CB 0.179 38.642 38.487 -0.040 0.000 1.072 184 N HN 0.557 nan 8.380 nan 0.000 0.519 185 R N -0.104 120.354 120.500 -0.070 0.000 2.694 185 R HA 0.254 4.590 4.340 -0.006 0.000 0.268 185 R C 0.161 176.391 176.300 -0.117 0.000 1.061 185 R CA -0.007 56.036 56.100 -0.095 0.000 1.133 185 R CB 0.487 30.741 30.300 -0.078 0.000 1.020 185 R HN -0.082 nan 8.270 nan 0.000 0.475 186 M N 3.016 122.532 119.600 -0.139 0.000 2.233 186 M HA 0.255 4.731 4.480 -0.006 0.000 0.350 186 M C -1.745 174.434 176.300 -0.202 0.000 1.176 186 M CA -1.855 53.312 55.300 -0.222 0.000 1.150 186 M CB 1.062 33.573 32.600 -0.149 0.000 1.530 186 M HN 0.589 nan 8.290 nan 0.000 0.459 187 P HA 0.089 nan 4.420 nan 0.000 0.269 187 P C -1.392 175.896 177.300 -0.020 0.000 1.209 187 P CA 0.177 63.164 63.100 -0.188 0.000 0.776 187 P CB 0.475 31.997 31.700 -0.297 0.000 0.876 188 F N 3.564 123.424 119.950 -0.150 0.000 2.557 188 F HA 0.412 4.936 4.527 -0.005 0.000 0.316 188 F C -2.324 173.402 175.800 -0.124 0.000 1.141 188 F CA -2.595 55.320 58.000 -0.142 0.000 0.922 188 F CB 1.243 40.182 39.000 -0.101 0.000 1.194 188 F HN 0.179 nan 8.300 nan 0.000 0.443 189 P HA 0.209 nan 4.420 nan 0.000 0.267 189 P C 0.693 177.718 177.300 -0.459 0.000 1.200 189 P CA 0.129 62.932 63.100 -0.496 0.000 0.772 189 P CB 0.878 32.287 31.700 -0.486 0.000 0.855 190 G N 3.046 111.679 108.800 -0.279 0.000 2.446 190 G HA2 -0.170 3.786 3.960 -0.006 0.000 0.217 190 G HA3 -0.170 3.786 3.960 -0.006 0.000 0.217 190 G C -0.738 174.021 174.900 -0.234 0.000 1.168 190 G CA 0.438 45.392 45.100 -0.243 0.000 0.771 190 G HN 0.532 nan 8.290 nan 0.000 0.551 191 P HA 0.100 nan 4.420 nan 0.000 0.242 191 P C 1.525 178.691 177.300 -0.223 0.000 1.197 191 P CA 1.082 64.076 63.100 -0.177 0.000 0.765 191 P CB -0.147 31.442 31.700 -0.186 0.000 0.936 192 G N 1.706 110.262 108.800 -0.406 0.000 2.614 192 G HA2 -0.352 3.604 3.960 -0.006 0.000 0.303 192 G HA3 -0.352 3.604 3.960 -0.006 0.000 0.303 192 G C 0.875 175.550 174.900 -0.374 0.000 1.270 192 G CA 0.376 45.148 45.100 -0.547 0.000 0.988 192 G HN 0.284 nan 8.290 nan 0.000 0.551 193 L N 1.276 122.493 121.223 -0.011 0.000 2.450 193 L HA 0.047 4.383 4.340 -0.006 0.000 0.224 193 L C 3.334 180.070 176.870 -0.223 0.000 1.149 193 L CA 1.400 56.227 54.840 -0.021 0.000 0.816 193 L CB -0.761 41.391 42.059 0.155 0.000 0.932 193 L HN 0.726 nan 8.230 nan 0.000 0.449 194 A N 0.317 122.834 122.820 -0.506 0.000 2.019 194 A HA -0.131 4.185 4.320 -0.006 0.000 0.219 194 A C 2.118 179.476 177.584 -0.378 0.000 1.164 194 A CA 1.724 53.330 52.037 -0.718 0.000 0.644 194 A CB -0.588 17.671 19.000 -1.234 0.000 0.805 194 A HN 0.352 nan 8.150 nan 0.000 0.449 195 V N -4.253 115.480 119.914 -0.301 0.000 3.649 195 V HA 0.199 4.315 4.120 -0.006 0.000 0.275 195 V C 1.264 177.282 176.094 -0.127 0.000 1.281 195 V CA 0.446 62.629 62.300 -0.195 0.000 1.143 195 V CB -0.558 31.147 31.823 -0.196 0.000 0.892 195 V HN 0.370 nan 8.190 nan 0.000 0.441 196 R N 0.474 120.893 120.500 -0.135 0.000 2.393 196 R HA 0.447 4.783 4.340 -0.006 0.000 0.244 196 R C -0.273 175.998 176.300 -0.048 0.000 0.920 196 R CA 0.159 56.226 56.100 -0.056 0.000 1.076 196 R CB 0.935 31.216 30.300 -0.032 0.000 1.119 196 R HN 0.484 nan 8.270 nan 0.000 0.524 197 V N 2.853 122.724 119.914 -0.072 0.000 2.443 197 V HA 0.295 4.412 4.120 -0.006 0.000 0.293 197 V C -0.030 176.035 176.094 -0.049 0.000 1.021 197 V CA -0.885 61.381 62.300 -0.056 0.000 0.848 197 V CB 2.393 34.184 31.823 -0.054 0.000 0.998 197 V HN -0.014 nan 8.190 nan 0.000 0.424 198 I N 4.805 125.354 120.570 -0.035 0.000 2.471 198 I HA 0.578 4.745 4.170 -0.006 0.000 0.286 198 I C 1.072 177.181 176.117 -0.014 0.000 1.079 198 I CA 1.148 62.440 61.300 -0.013 0.000 1.398 198 I CB 0.135 38.134 38.000 -0.001 0.000 1.403 198 I HN 0.931 nan 8.210 nan 0.000 0.530 199 G N 6.435 115.228 108.800 -0.012 0.000 2.545 199 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.216 199 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.216 199 G C -0.188 174.705 174.900 -0.012 0.000 1.314 199 G CA -0.412 44.683 45.100 -0.009 0.000 0.906 199 G HN 0.756 nan 8.290 nan 0.000 0.563 200 E N -0.472 119.729 120.200 0.002 0.000 2.415 200 E HA 0.349 4.695 4.350 -0.006 0.000 0.263 200 E C 0.283 176.900 176.600 0.028 0.000 0.995 200 E CA -0.335 56.074 56.400 0.016 0.000 0.915 200 E CB 0.562 30.280 29.700 0.030 0.000 0.951 200 E HN 0.510 nan 8.360 nan 0.000 0.449 201 V N 5.542 125.475 119.914 0.032 0.000 2.408 201 V HA 0.182 4.298 4.120 -0.006 0.000 0.267 201 V C 0.461 176.699 176.094 0.241 0.000 1.047 201 V CA -0.002 62.336 62.300 0.063 0.000 0.937 201 V CB 0.798 32.562 31.823 -0.097 0.000 0.999 201 V HN 0.834 nan 8.190 nan 0.000 0.472 202 T N 2.904 117.616 114.554 0.264 0.000 2.916 202 T HA 0.513 4.859 4.350 -0.006 0.000 0.292 202 T C -2.196 172.662 174.700 0.263 0.000 1.055 202 T CA -2.159 60.092 62.100 0.252 0.000 1.009 202 T CB 2.366 71.297 68.868 0.105 0.000 1.118 202 T HN 0.263 nan 8.240 nan 0.000 0.497 203 P HA -0.085 nan 4.420 nan 0.000 0.216 203 P C 1.429 178.727 177.300 -0.003 0.000 1.150 203 P CA 0.982 63.932 63.100 -0.249 0.000 0.837 203 P CB 0.173 31.586 31.700 -0.480 0.000 0.786 204 E N 0.496 120.697 120.200 0.001 0.000 2.051 204 E HA -0.189 4.158 4.350 -0.006 0.000 0.192 204 E C 1.759 178.392 176.600 0.056 0.000 0.991 204 E CA 1.688 58.102 56.400 0.023 0.000 0.799 204 E CB -0.613 29.094 29.700 0.013 0.000 0.748 204 E HN 0.082 nan 8.360 nan 0.000 0.449 205 K N -0.035 120.411 120.400 0.077 0.000 2.097 205 K HA -0.078 4.239 4.320 -0.006 0.000 0.206 205 K C 2.041 178.703 176.600 0.102 0.000 1.049 205 K CA 1.193 57.525 56.287 0.075 0.000 0.933 205 K CB -0.130 32.411 32.500 0.068 0.000 0.717 205 K HN 0.200 nan 8.250 nan 0.000 0.442 206 I N 1.140 121.816 120.570 0.177 0.000 2.315 206 I HA -0.219 3.947 4.170 -0.006 0.000 0.248 206 I C 2.465 178.683 176.117 0.168 0.000 1.117 206 I CA 1.246 62.679 61.300 0.220 0.000 1.404 206 I CB -0.787 37.481 38.000 0.446 0.000 1.071 206 I HN 0.224 nan 8.210 nan 0.000 0.419 207 R N 1.181 121.761 120.500 0.133 0.000 2.073 207 R HA -0.157 4.180 4.340 -0.006 0.000 0.234 207 R C 2.374 178.713 176.300 0.065 0.000 1.134 207 R CA 1.479 57.633 56.100 0.089 0.000 0.952 207 R CB -0.167 30.166 30.300 0.055 0.000 0.850 207 R HN 0.240 nan 8.270 nan 0.000 0.433 208 I N -0.049 120.554 120.570 0.055 0.000 2.179 208 I HA -0.256 3.910 4.170 -0.006 0.000 0.242 208 I C 2.418 178.559 176.117 0.039 0.000 1.088 208 I CA 1.061 62.383 61.300 0.036 0.000 1.357 208 I CB -0.259 37.757 38.000 0.027 0.000 1.051 208 I HN 0.110 nan 8.210 nan 0.000 0.409 209 V N 1.132 121.077 119.914 0.053 0.000 2.626 209 V HA -0.248 3.869 4.120 -0.006 0.000 0.252 209 V C 2.676 178.814 176.094 0.074 0.000 1.067 209 V CA 1.799 64.133 62.300 0.056 0.000 1.081 209 V CB -0.556 31.300 31.823 0.055 0.000 0.686 209 V HN 0.385 nan 8.190 nan 0.000 0.468 210 R N -0.381 120.170 120.500 0.085 0.000 2.081 210 R HA -0.149 4.188 4.340 -0.006 0.000 0.235 210 R C 2.203 178.535 176.300 0.053 0.000 1.131 210 R CA 1.809 57.959 56.100 0.084 0.000 0.960 210 R CB -0.178 30.180 30.300 0.097 0.000 0.856 210 R HN 0.463 nan 8.270 nan 0.000 0.436 211 E N 0.406 120.630 120.200 0.040 0.000 2.106 211 E HA -0.117 4.229 4.350 -0.006 0.000 0.192 211 E C 1.860 178.468 176.600 0.013 0.000 0.984 211 E CA 1.278 57.690 56.400 0.019 0.000 0.806 211 E CB -0.265 29.441 29.700 0.010 0.000 0.750 211 E HN 0.480 nan 8.360 nan 0.000 0.458 212 A N 1.344 124.176 122.820 0.020 0.000 1.930 212 A HA -0.208 4.108 4.320 -0.006 0.000 0.217 212 A C 2.070 179.674 177.584 0.032 0.000 1.175 212 A CA 1.783 53.829 52.037 0.015 0.000 0.627 212 A CB -0.700 18.309 19.000 0.015 0.000 0.815 212 A HN 0.267 nan 8.150 nan 0.000 0.443 213 N N 0.123 118.857 118.700 0.057 0.000 2.120 213 N HA -0.070 4.666 4.740 -0.006 0.000 0.188 213 N C 1.733 177.269 175.510 0.043 0.000 1.024 213 N CA 1.698 54.797 53.050 0.083 0.000 0.852 213 N CB -0.306 38.249 38.487 0.113 0.000 1.003 213 N HN 0.351 nan 8.380 nan 0.000 0.424 214 A N 0.445 123.277 122.820 0.019 0.000 1.902 214 A HA -0.085 4.231 4.320 -0.006 0.000 0.217 214 A C 2.249 179.828 177.584 -0.009 0.000 1.181 214 A CA 1.111 53.145 52.037 -0.006 0.000 0.623 214 A CB -0.756 18.237 19.000 -0.011 0.000 0.818 214 A HN 0.398 nan 8.150 nan 0.000 0.443 215 I N -0.544 120.023 120.570 -0.006 0.000 2.226 215 I HA -0.217 3.949 4.170 -0.006 0.000 0.245 215 I C 2.364 178.474 176.117 -0.011 0.000 1.100 215 I CA 1.107 62.399 61.300 -0.014 0.000 1.374 215 I CB -0.313 37.674 38.000 -0.022 0.000 1.057 215 I HN 0.160 nan 8.210 nan 0.000 0.413 216 V N 0.735 120.651 119.914 0.003 0.000 2.287 216 V HA -0.295 3.821 4.120 -0.006 0.000 0.248 216 V C 2.360 178.457 176.094 0.004 0.000 1.053 216 V CA 1.995 64.299 62.300 0.006 0.000 1.027 216 V CB -0.662 31.182 31.823 0.035 0.000 0.646 216 V HN 0.439 nan 8.190 nan 0.000 0.447 217 E N -0.296 119.910 120.200 0.010 0.000 2.110 217 E HA -0.249 4.097 4.350 -0.006 0.000 0.193 217 E C 2.245 178.831 176.600 -0.023 0.000 0.988 217 E CA 1.389 57.786 56.400 -0.006 0.000 0.804 217 E CB -0.132 29.555 29.700 -0.020 0.000 0.745 217 E HN 0.684 nan 8.360 nan 0.000 0.458 218 E N 0.465 120.649 120.200 -0.026 0.000 2.110 218 E HA -0.177 4.170 4.350 -0.006 0.000 0.193 218 E C 1.997 178.581 176.600 -0.026 0.000 0.988 218 E CA 0.809 57.191 56.400 -0.029 0.000 0.804 218 E CB 0.136 29.821 29.700 -0.026 0.000 0.745 218 E HN 0.145 nan 8.360 nan 0.000 0.458 219 E N 0.218 120.403 120.200 -0.025 0.000 2.107 219 E HA -0.091 4.255 4.350 -0.006 0.000 0.191 219 E C 2.272 178.854 176.600 -0.031 0.000 0.982 219 E CA 0.480 56.861 56.400 -0.030 0.000 0.809 219 E CB -0.135 29.541 29.700 -0.041 0.000 0.756 219 E HN 0.121 nan 8.360 nan 0.000 0.459 220 V N 1.707 121.606 119.914 -0.024 0.000 2.343 220 V HA -0.229 3.888 4.120 -0.006 0.000 0.247 220 V C 2.480 178.565 176.094 -0.015 0.000 1.051 220 V CA 2.006 64.296 62.300 -0.016 0.000 1.036 220 V CB -0.390 31.433 31.823 -0.001 0.000 0.654 220 V HN 0.306 nan 8.190 nan 0.000 0.451 221 E N 0.361 120.548 120.200 -0.021 0.000 2.072 221 E HA -0.250 4.096 4.350 -0.006 0.000 0.191 221 E C 2.460 179.047 176.600 -0.022 0.000 0.985 221 E CA 1.092 57.477 56.400 -0.025 0.000 0.801 221 E CB -0.134 29.543 29.700 -0.038 0.000 0.750 221 E HN 0.450 nan 8.360 nan 0.000 0.452 222 R N -0.123 120.363 120.500 -0.023 0.000 2.127 222 R HA -0.095 4.242 4.340 -0.006 0.000 0.238 222 R C 1.749 178.039 176.300 -0.017 0.000 1.134 222 R CA 1.253 57.340 56.100 -0.020 0.000 0.975 222 R CB -0.135 30.153 30.300 -0.021 0.000 0.865 222 R HN 0.176 nan 8.270 nan 0.000 0.447 223 A N -0.582 122.228 122.820 -0.017 0.000 2.275 223 A HA 0.238 4.555 4.320 -0.006 0.000 0.212 223 A C 1.137 178.719 177.584 -0.004 0.000 1.201 223 A CA 0.579 52.609 52.037 -0.012 0.000 0.843 223 A CB 0.081 19.071 19.000 -0.017 0.000 0.873 223 A HN 0.489 nan 8.150 nan 0.000 0.492 224 G N -0.489 108.308 108.800 -0.005 0.000 2.179 224 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.257 224 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.257 224 G C 0.081 174.986 174.900 0.009 0.000 1.010 224 G CA 0.532 45.633 45.100 0.001 0.000 0.736 224 G HN 0.481 nan 8.290 nan 0.000 0.513 225 L N -0.995 120.234 121.223 0.009 0.000 2.395 225 L HA 0.575 4.912 4.340 -0.006 0.000 0.269 225 L C 1.259 178.146 176.870 0.028 0.000 1.133 225 L CA -0.487 54.366 54.840 0.022 0.000 0.812 225 L CB 1.028 43.099 42.059 0.020 0.000 1.125 225 L HN 0.093 nan 8.230 nan 0.000 0.452 226 R N 2.272 122.800 120.500 0.046 0.000 2.681 226 R HA 0.281 4.617 4.340 -0.006 0.000 0.277 226 R C -2.282 174.072 176.300 0.090 0.000 1.563 226 R CA -1.285 54.849 56.100 0.056 0.000 1.673 226 R CB 0.557 30.891 30.300 0.056 0.000 1.258 226 R HN 0.475 nan 8.270 nan 0.000 0.650 227 P HA -0.061 nan 4.420 nan 0.000 0.274 227 P C 0.497 177.920 177.300 0.205 0.000 1.256 227 P CA -0.561 62.631 63.100 0.153 0.000 0.795 227 P CB 1.054 32.835 31.700 0.135 0.000 1.038 228 W N 0.983 122.328 121.300 0.076 0.000 2.379 228 W HA -0.065 4.591 4.660 -0.007 0.000 0.307 228 W C -0.215 176.376 176.519 0.119 0.000 1.200 228 W CA 1.139 58.536 57.345 0.087 0.000 1.297 228 W CB 0.387 29.895 29.460 0.081 0.000 1.140 228 W HN 0.404 nan 8.180 nan 0.000 0.507 229 Q N -0.717 119.190 119.800 0.179 0.000 2.377 229 Q HA 0.546 4.883 4.340 -0.006 0.000 0.279 229 Q C -1.475 174.654 176.000 0.216 0.000 1.049 229 Q CA -0.485 55.411 55.803 0.156 0.000 0.825 229 Q CB 2.495 31.415 28.738 0.304 0.000 1.401 229 Q HN -0.030 nan 8.270 nan 0.000 0.404 230 A N 2.275 125.243 122.820 0.246 0.000 2.466 230 A HA 0.811 5.128 4.320 -0.006 0.000 0.284 230 A C -1.434 176.309 177.584 0.265 0.000 1.049 230 A CA -0.435 51.686 52.037 0.139 0.000 0.760 230 A CB 0.461 19.516 19.000 0.091 0.000 1.274 230 A HN 0.629 nan 8.150 nan 0.000 0.412 231 F N -0.135 119.880 119.950 0.109 0.000 2.779 231 F HA 0.916 5.441 4.527 -0.004 0.000 0.316 231 F C -0.270 175.580 175.800 0.084 0.000 1.164 231 F CA -0.845 57.213 58.000 0.096 0.000 0.924 231 F CB 1.011 40.085 39.000 0.123 0.000 1.348 231 F HN 0.890 nan 8.300 nan 0.000 0.467 232 A N 0.794 123.816 122.820 0.336 0.000 2.356 232 A HA 0.880 5.197 4.320 -0.006 0.000 0.323 232 A C -1.691 176.007 177.584 0.190 0.000 1.119 232 A CA -0.934 51.198 52.037 0.158 0.000 0.790 232 A CB 1.715 20.768 19.000 0.089 0.000 1.273 232 A HN 0.945 nan 8.150 nan 0.000 0.452 233 V N 1.898 121.812 119.914 -0.001 0.000 2.638 233 V HA 0.359 4.475 4.120 -0.006 0.000 0.306 233 V C -0.973 175.031 176.094 -0.150 0.000 1.052 233 V CA -0.486 61.750 62.300 -0.107 0.000 0.885 233 V CB 1.637 33.211 31.823 -0.415 0.000 0.999 233 V HN 0.826 nan 8.190 nan 0.000 0.424 234 L N 5.128 126.296 121.223 -0.092 0.000 2.283 234 L HA 0.408 4.744 4.340 -0.006 0.000 0.287 234 L C 0.825 177.638 176.870 -0.094 0.000 1.073 234 L CA 0.499 55.297 54.840 -0.071 0.000 0.822 234 L CB 0.655 42.698 42.059 -0.027 0.000 1.186 234 L HN 0.633 nan 8.230 nan 0.000 0.436 235 L N 4.664 125.825 121.223 -0.103 0.000 2.217 235 L HA 0.124 4.461 4.340 -0.006 0.000 0.211 235 L C 1.694 178.541 176.870 -0.038 0.000 1.107 235 L CA 0.920 55.709 54.840 -0.085 0.000 0.783 235 L CB -0.523 41.491 42.059 -0.076 0.000 0.919 235 L HN 1.009 nan 8.230 nan 0.000 0.442 236 G N -0.449 108.333 108.800 -0.030 0.000 2.195 236 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.246 236 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.246 236 G C 0.300 175.186 174.900 -0.022 0.000 0.984 236 G CA 0.046 45.133 45.100 -0.021 0.000 0.633 236 G HN 0.096 nan 8.290 nan 0.000 0.525 237 V N 2.651 122.555 119.914 -0.017 0.000 2.530 237 V HA 0.422 4.539 4.120 -0.006 0.000 0.282 237 V C 0.520 176.609 176.094 -0.008 0.000 1.048 237 V CA -0.226 62.067 62.300 -0.012 0.000 0.997 237 V CB 1.486 33.309 31.823 0.001 0.000 0.987 237 V HN 0.235 nan 8.190 nan 0.000 0.477 238 K N 2.590 122.979 120.400 -0.018 0.000 2.138 238 K HA 0.604 4.920 4.320 -0.006 0.000 0.263 238 K C -0.206 176.431 176.600 0.062 0.000 0.965 238 K CA -0.342 55.949 56.287 0.007 0.000 0.868 238 K CB 2.071 34.524 32.500 -0.080 0.000 1.083 238 K HN 0.725 nan 8.250 nan 0.000 0.443 239 T N 0.051 114.672 114.554 0.111 0.000 2.906 239 T HA 0.331 4.677 4.350 -0.006 0.000 0.295 239 T C -1.061 173.734 174.700 0.157 0.000 1.061 239 T CA -0.632 61.538 62.100 0.117 0.000 1.000 239 T CB 1.358 70.268 68.868 0.070 0.000 1.103 239 T HN 0.143 nan 8.240 nan 0.000 0.486 240 V N 4.146 124.130 119.914 0.117 0.000 2.389 240 V HA 0.601 4.717 4.120 -0.006 0.000 0.264 240 V C 1.108 177.209 176.094 0.011 0.000 1.049 240 V CA 0.204 62.531 62.300 0.044 0.000 0.932 240 V CB 0.458 32.285 31.823 0.007 0.000 1.011 240 V HN 1.018 nan 8.190 nan 0.000 0.475 241 G N 3.787 112.583 108.800 -0.006 0.000 3.107 241 G HA2 0.803 4.760 3.960 -0.006 0.000 0.232 241 G HA3 0.803 4.760 3.960 -0.006 0.000 0.232 241 G C -0.694 174.187 174.900 -0.032 0.000 1.339 241 G CA -0.254 44.841 45.100 -0.009 0.000 1.033 241 G HN 1.017 nan 8.290 nan 0.000 0.567 242 V N -2.294 117.607 119.914 -0.022 0.000 2.760 242 V HA 0.576 4.692 4.120 -0.006 0.000 0.309 242 V C 0.092 176.174 176.094 -0.021 0.000 1.077 242 V CA -0.684 61.599 62.300 -0.027 0.000 0.910 242 V CB 1.261 33.072 31.823 -0.020 0.000 1.008 242 V HN 0.869 nan 8.190 nan 0.000 0.424 243 Q N 4.057 123.843 119.800 -0.023 0.000 2.527 243 Q HA 0.345 4.682 4.340 -0.006 0.000 0.194 243 Q C 1.633 177.624 176.000 -0.015 0.000 0.963 243 Q CA 0.551 56.344 55.803 -0.017 0.000 0.861 243 Q CB 0.113 28.841 28.738 -0.016 0.000 1.051 243 Q HN 0.877 nan 8.270 nan 0.000 0.605 244 G N 2.361 111.152 108.800 -0.015 0.000 2.583 244 G HA2 -0.099 3.857 3.960 -0.006 0.000 0.215 244 G HA3 -0.099 3.857 3.960 -0.006 0.000 0.215 244 G C 0.404 175.298 174.900 -0.011 0.000 1.481 244 G CA 0.840 45.933 45.100 -0.012 0.000 0.948 244 G HN 0.505 nan 8.290 nan 0.000 0.511 245 D N -0.291 120.101 120.400 -0.013 0.000 2.895 245 D HA 0.230 4.866 4.640 -0.006 0.000 0.350 245 D C 0.185 176.474 176.300 -0.018 0.000 1.389 245 D CA -0.224 53.768 54.000 -0.013 0.000 0.812 245 D CB -0.063 40.731 40.800 -0.009 0.000 1.164 245 D HN 0.568 nan 8.370 nan 0.000 0.455 246 I N -2.952 117.603 120.570 -0.025 0.000 3.004 246 I HA 0.533 4.699 4.170 -0.006 0.000 0.305 246 I C -0.749 175.338 176.117 -0.051 0.000 1.312 246 I CA -1.471 59.808 61.300 -0.036 0.000 0.992 246 I CB 2.447 40.426 38.000 -0.035 0.000 1.282 246 I HN -0.190 nan 8.210 nan 0.000 0.449 247 R N 3.681 124.138 120.500 -0.071 0.000 2.543 247 R HA 0.791 5.128 4.340 -0.006 0.000 0.277 247 R C -0.698 175.512 176.300 -0.149 0.000 1.074 247 R CA -0.187 55.850 56.100 -0.104 0.000 1.076 247 R CB 0.913 31.140 30.300 -0.122 0.000 0.993 247 R HN 0.917 nan 8.270 nan 0.000 0.459 248 A N 2.407 125.129 122.820 -0.163 0.000 2.594 248 A HA 0.447 4.763 4.320 -0.006 0.000 0.295 248 A C -1.679 175.806 177.584 -0.164 0.000 1.071 248 A CA -0.947 50.980 52.037 -0.185 0.000 0.685 248 A CB 0.956 19.914 19.000 -0.070 0.000 1.285 248 A HN 0.624 nan 8.150 nan 0.000 0.405 249 Y N 1.585 121.886 120.300 0.002 0.000 2.346 249 Y HA 0.458 5.005 4.550 -0.005 0.000 0.330 249 Y C 0.807 176.707 175.900 -0.000 0.000 1.178 249 Y CA 0.418 58.519 58.100 0.002 0.000 1.331 249 Y CB 0.801 39.263 38.460 0.003 0.000 1.253 249 Y HN 0.449 nan 8.280 nan 0.000 0.529 250 K N 1.967 122.474 120.400 0.178 0.000 2.444 250 K HA 0.368 4.685 4.320 -0.006 0.000 0.252 250 K C -0.444 176.198 176.600 0.070 0.000 0.993 250 K CA -1.000 55.342 56.287 0.091 0.000 0.847 250 K CB 1.937 34.469 32.500 0.052 0.000 1.340 250 K HN 0.570 nan 8.250 nan 0.000 0.446 251 E N 0.912 121.135 120.200 0.038 0.000 2.342 251 E HA 0.324 4.670 4.350 -0.006 0.000 0.257 251 E C -0.432 176.175 176.600 0.012 0.000 1.150 251 E CA -0.211 56.201 56.400 0.020 0.000 0.926 251 E CB 0.814 30.520 29.700 0.009 0.000 1.074 251 E HN 0.366 nan 8.360 nan 0.000 0.449 252 T N 1.378 115.932 114.554 -0.000 0.000 2.824 252 T HA 0.457 4.803 4.350 -0.006 0.000 0.282 252 T C -0.091 174.592 174.700 -0.028 0.000 0.993 252 T CA -0.598 61.499 62.100 -0.006 0.000 0.967 252 T CB 0.789 69.656 68.868 -0.001 0.000 0.960 252 T HN 0.169 nan 8.240 nan 0.000 0.441 253 I N 2.601 123.154 120.570 -0.029 0.000 2.441 253 I HA 0.648 4.814 4.170 -0.006 0.000 0.295 253 I C 0.248 176.329 176.117 -0.061 0.000 0.994 253 I CA -0.957 60.313 61.300 -0.050 0.000 1.144 253 I CB 1.504 39.487 38.000 -0.028 0.000 1.314 253 I HN 0.716 nan 8.210 nan 0.000 0.445 254 A N 6.531 129.270 122.820 -0.135 0.000 2.317 254 A HA 0.712 5.028 4.320 -0.006 0.000 0.327 254 A C -0.681 176.847 177.584 -0.094 0.000 1.178 254 A CA -0.491 51.464 52.037 -0.137 0.000 0.817 254 A CB 1.239 20.026 19.000 -0.355 0.000 1.189 254 A HN 0.417 nan 8.150 nan 0.000 0.489 255 V N 2.586 122.515 119.914 0.025 0.000 2.398 255 V HA 0.567 4.683 4.120 -0.006 0.000 0.286 255 V C 0.030 176.153 176.094 0.049 0.000 1.026 255 V CA -0.541 61.797 62.300 0.064 0.000 0.868 255 V CB 1.346 33.270 31.823 0.169 0.000 0.982 255 V HN 0.890 nan 8.190 nan 0.000 0.443 256 R N 5.161 125.547 120.500 -0.189 0.000 2.388 256 R HA 0.687 5.024 4.340 -0.006 0.000 0.314 256 R C -1.425 174.695 176.300 -0.300 0.000 0.959 256 R CA -0.361 55.529 56.100 -0.349 0.000 0.851 256 R CB 0.735 30.552 30.300 -0.805 0.000 1.168 256 R HN 0.707 nan 8.270 nan 0.000 0.472 257 I N 5.675 126.253 120.570 0.014 0.000 2.478 257 I HA 0.430 4.597 4.170 -0.006 0.000 0.287 257 I C -0.658 175.540 176.117 0.135 0.000 1.042 257 I CA -1.156 60.211 61.300 0.112 0.000 1.067 257 I CB 2.015 40.146 38.000 0.219 0.000 1.233 257 I HN 0.400 nan 8.210 nan 0.000 0.431 258 V N 1.619 121.623 119.914 0.151 0.000 2.962 258 V HA 0.650 4.767 4.120 -0.006 0.000 0.313 258 V C -0.731 175.491 176.094 0.214 0.000 1.099 258 V CA -0.662 61.738 62.300 0.165 0.000 0.971 258 V CB 2.179 34.104 31.823 0.170 0.000 1.028 258 V HN 0.699 nan 8.190 nan 0.000 0.430 259 E N 1.281 121.571 120.200 0.150 0.000 2.195 259 E HA 0.771 5.117 4.350 -0.006 0.000 0.271 259 E C -0.829 175.804 176.600 0.055 0.000 0.923 259 E CA -0.499 55.985 56.400 0.140 0.000 0.790 259 E CB 1.979 31.735 29.700 0.094 0.000 1.155 259 E HN 0.918 nan 8.360 nan 0.000 0.402 260 S N 1.725 117.437 115.700 0.019 0.000 2.565 260 S HA 0.269 4.735 4.470 -0.006 0.000 0.274 260 S C 0.139 174.594 174.600 -0.242 0.000 1.144 260 S CA -0.605 57.457 58.200 -0.231 0.000 0.849 260 S CB 0.765 63.589 63.200 -0.627 0.000 1.103 260 S HN 0.587 nan 8.310 nan 0.000 0.455 261 I N 1.463 121.867 120.570 -0.276 0.000 2.235 261 I HA 0.045 4.212 4.170 -0.006 0.000 0.241 261 I C 0.889 176.812 176.117 -0.323 0.000 1.085 261 I CA 1.297 62.486 61.300 -0.186 0.000 1.378 261 I CB -0.024 37.898 38.000 -0.129 0.000 1.076 261 I HN 0.802 nan 8.210 nan 0.000 0.415 262 D N -1.294 118.765 120.400 -0.568 0.000 2.615 262 D HA 0.182 4.819 4.640 -0.006 0.000 0.274 262 D C 0.973 176.786 176.300 -0.812 0.000 1.512 262 D CA 0.434 54.050 54.000 -0.641 0.000 0.803 262 D CB 0.197 40.886 40.800 -0.185 0.000 1.182 262 D HN 0.319 nan 8.370 nan 0.000 0.473 263 G N 1.047 109.191 108.800 -1.093 0.000 2.225 263 G HA2 -0.449 3.507 3.960 -0.006 0.000 0.254 263 G HA3 -0.449 3.507 3.960 -0.006 0.000 0.254 263 G C 1.019 175.753 174.900 -0.276 0.000 0.988 263 G CA 0.512 45.229 45.100 -0.637 0.000 0.625 263 G HN 0.357 nan 8.290 nan 0.000 0.527 264 M N 0.904 120.361 119.600 -0.238 0.000 2.080 264 M HA 0.031 4.507 4.480 -0.006 0.000 0.260 264 M C 1.545 177.774 176.300 -0.118 0.000 1.068 264 M CA 2.626 57.846 55.300 -0.133 0.000 1.109 264 M CB -0.106 32.427 32.600 -0.113 0.000 1.342 264 M HN 0.780 nan 8.290 nan 0.000 0.405 265 T N -2.556 111.909 114.554 -0.149 0.000 2.864 265 T HA 0.795 5.142 4.350 -0.006 0.000 0.299 265 T C -1.100 173.511 174.700 -0.148 0.000 1.166 265 T CA -0.570 61.462 62.100 -0.114 0.000 1.007 265 T CB 2.173 70.989 68.868 -0.086 0.000 1.219 265 T HN 0.300 nan 8.240 nan 0.000 0.506 266 A N 1.830 124.590 122.820 -0.100 0.000 2.589 266 A HA 0.744 5.061 4.320 -0.006 0.000 0.296 266 A C -1.215 176.346 177.584 -0.039 0.000 1.062 266 A CA -1.096 50.890 52.037 -0.085 0.000 0.686 266 A CB 1.373 20.334 19.000 -0.065 0.000 1.282 266 A HN 1.144 nan 8.150 nan 0.000 0.404 267 N N 1.160 119.852 118.700 -0.014 0.000 2.361 267 N HA 0.615 5.351 4.740 -0.006 0.000 0.302 267 N C -0.140 175.384 175.510 0.024 0.000 1.074 267 N CA -0.020 53.030 53.050 -0.000 0.000 0.850 267 N CB 2.227 40.719 38.487 0.008 0.000 1.228 267 N HN 0.932 nan 8.380 nan 0.000 0.491 268 A N 2.221 125.044 122.820 0.005 0.000 2.520 268 A HA 0.150 4.467 4.320 -0.006 0.000 0.245 268 A C 0.567 178.210 177.584 0.098 0.000 1.072 268 A CA -0.323 51.719 52.037 0.009 0.000 0.761 268 A CB -0.046 18.907 19.000 -0.078 0.000 1.004 268 A HN 0.867 nan 8.150 nan 0.000 0.499 269 M N 2.651 122.361 119.600 0.182 0.000 2.233 269 M HA 0.111 4.587 4.480 -0.006 0.000 0.350 269 M C 0.330 176.764 176.300 0.223 0.000 1.176 269 M CA -0.222 55.189 55.300 0.185 0.000 1.150 269 M CB 0.405 33.109 32.600 0.172 0.000 1.530 269 M HN 0.778 nan 8.290 nan 0.000 0.459 270 N N 4.740 123.526 118.700 0.143 0.000 2.605 270 N HA 0.182 4.918 4.740 -0.006 0.000 0.258 270 N C -1.622 173.940 175.510 0.088 0.000 1.156 270 N CA -0.234 52.893 53.050 0.128 0.000 1.008 270 N CB -0.050 38.491 38.487 0.090 0.000 1.354 270 N HN 0.457 nan 8.380 nan 0.000 0.509 271 V N 4.537 124.483 119.914 0.054 0.000 2.530 271 V HA 0.265 4.381 4.120 -0.006 0.000 0.282 271 V C -1.671 174.429 176.094 0.011 0.000 1.048 271 V CA -1.437 60.848 62.300 -0.024 0.000 0.997 271 V CB 0.783 32.489 31.823 -0.195 0.000 0.987 271 V HN 0.559 nan 8.190 nan 0.000 0.477 272 P HA -0.089 nan 4.420 nan 0.000 0.264 272 P C 0.662 178.017 177.300 0.092 0.000 1.183 272 P CA 0.162 63.300 63.100 0.065 0.000 0.763 272 P CB 0.407 32.127 31.700 0.033 0.000 0.807 273 W N 4.209 125.480 121.300 -0.048 0.000 2.321 273 W HA -0.240 4.417 4.660 -0.006 0.000 0.306 273 W C 1.610 178.099 176.519 -0.049 0.000 1.217 273 W CA 1.777 59.092 57.345 -0.050 0.000 1.257 273 W CB -0.024 29.418 29.460 -0.029 0.000 1.145 273 W HN 0.535 nan 8.180 nan 0.000 0.509 274 E N 0.020 120.200 120.200 -0.033 0.000 2.160 274 E HA -0.221 4.125 4.350 -0.006 0.000 0.195 274 E C 1.968 178.449 176.600 -0.198 0.000 0.991 274 E CA 1.817 58.131 56.400 -0.143 0.000 0.810 274 E CB -0.260 29.417 29.700 -0.037 0.000 0.742 274 E HN 0.107 nan 8.360 nan 0.000 0.466 275 V N 1.115 120.936 119.914 -0.155 0.000 2.358 275 V HA -0.242 3.875 4.120 -0.006 0.000 0.246 275 V C 2.413 178.368 176.094 -0.232 0.000 1.047 275 V CA 1.395 63.603 62.300 -0.152 0.000 1.035 275 V CB -0.398 31.359 31.823 -0.110 0.000 0.658 275 V HN 0.347 nan 8.190 nan 0.000 0.452 276 L N -0.508 120.511 121.223 -0.339 0.000 2.083 276 L HA -0.226 4.111 4.340 -0.006 0.000 0.209 276 L C 2.703 179.290 176.870 -0.472 0.000 1.083 276 L CA 1.575 56.155 54.840 -0.433 0.000 0.752 276 L CB -0.611 41.128 42.059 -0.533 0.000 0.899 276 L HN 0.389 nan 8.230 nan 0.000 0.433 277 Q N -0.254 119.171 119.800 -0.625 0.000 2.084 277 Q HA -0.204 4.133 4.340 -0.006 0.000 0.202 277 Q C 2.365 178.248 176.000 -0.196 0.000 0.978 277 Q CA 1.380 56.891 55.803 -0.487 0.000 0.844 277 Q CB -0.098 28.326 28.738 -0.523 0.000 0.898 277 Q HN 0.455 nan 8.270 nan 0.000 0.426 278 R N 0.291 120.697 120.500 -0.156 0.000 2.081 278 R HA -0.098 4.238 4.340 -0.006 0.000 0.235 278 R C 2.267 178.571 176.300 0.007 0.000 1.131 278 R CA 1.207 57.293 56.100 -0.023 0.000 0.960 278 R CB -0.277 29.998 30.300 -0.042 0.000 0.856 278 R HN 0.259 nan 8.270 nan 0.000 0.436 279 I N 0.433 120.960 120.570 -0.072 0.000 2.179 279 I HA -0.281 3.885 4.170 -0.006 0.000 0.242 279 I C 2.594 178.681 176.117 -0.050 0.000 1.088 279 I CA 1.352 62.614 61.300 -0.063 0.000 1.357 279 I CB -0.411 37.532 38.000 -0.094 0.000 1.051 279 I HN 0.217 nan 8.210 nan 0.000 0.409 280 A N 0.599 123.379 122.820 -0.066 0.000 1.902 280 A HA -0.262 4.054 4.320 -0.006 0.000 0.217 280 A C 2.236 179.820 177.584 0.001 0.000 1.181 280 A CA 1.541 53.555 52.037 -0.039 0.000 0.623 280 A CB -0.977 17.987 19.000 -0.060 0.000 0.818 280 A HN 0.462 nan 8.150 nan 0.000 0.443 281 F N 0.696 120.590 119.950 -0.093 0.000 2.102 281 F HA -0.141 4.383 4.527 -0.006 0.000 0.298 281 F C 2.384 178.155 175.800 -0.049 0.000 1.105 281 F CA 1.896 59.856 58.000 -0.066 0.000 1.239 281 F CB -0.309 38.648 39.000 -0.073 0.000 0.991 281 F HN 0.099 nan 8.300 nan 0.000 0.474 282 R N 0.271 120.649 120.500 -0.202 0.000 2.075 282 R HA -0.109 4.227 4.340 -0.006 0.000 0.232 282 R C 2.368 178.524 176.300 -0.240 0.000 1.126 282 R CA 1.873 57.802 56.100 -0.285 0.000 0.963 282 R CB -0.597 29.660 30.300 -0.072 0.000 0.858 282 R HN 0.378 nan 8.270 nan 0.000 0.435 283 I N 0.596 121.078 120.570 -0.147 0.000 2.179 283 I HA -0.277 3.889 4.170 -0.006 0.000 0.242 283 I C 2.541 178.580 176.117 -0.129 0.000 1.088 283 I CA 1.876 63.111 61.300 -0.107 0.000 1.357 283 I CB -0.541 37.422 38.000 -0.062 0.000 1.051 283 I HN 0.338 nan 8.210 nan 0.000 0.409 284 T N -2.319 112.146 114.554 -0.150 0.000 2.995 284 T HA -0.081 4.265 4.350 -0.006 0.000 0.269 284 T C 1.865 176.450 174.700 -0.190 0.000 1.091 284 T CA 1.133 63.153 62.100 -0.132 0.000 1.128 284 T CB -0.372 68.444 68.868 -0.086 0.000 0.891 284 T HN 0.450 nan 8.240 nan 0.000 0.492 285 S N 1.456 116.949 115.700 -0.346 0.000 2.421 285 S HA 0.108 4.574 4.470 -0.006 0.000 0.224 285 S C 1.902 176.358 174.600 -0.239 0.000 1.035 285 S CA 0.170 58.150 58.200 -0.366 0.000 0.953 285 S CB -0.283 62.469 63.200 -0.747 0.000 0.810 285 S HN 0.608 nan 8.310 nan 0.000 0.497 286 E N 0.642 120.706 120.200 -0.227 0.000 2.318 286 E HA 0.264 4.610 4.350 -0.006 0.000 0.193 286 E C -0.128 176.419 176.600 -0.089 0.000 0.998 286 E CA 0.415 56.734 56.400 -0.135 0.000 0.859 286 E CB 0.134 29.762 29.700 -0.120 0.000 0.812 286 E HN 0.575 nan 8.360 nan 0.000 0.492 287 I N 1.372 121.889 120.570 -0.089 0.000 2.621 287 I HA 0.155 4.321 4.170 -0.006 0.000 0.276 287 I C -2.179 173.908 176.117 -0.051 0.000 1.118 287 I CA -1.835 59.433 61.300 -0.054 0.000 1.159 287 I CB 1.429 39.405 38.000 -0.041 0.000 1.357 287 I HN -0.218 nan 8.210 nan 0.000 0.513 288 P HA -0.193 nan 4.420 nan 0.000 0.218 288 P C 0.988 178.277 177.300 -0.019 0.000 1.146 288 P CA 1.328 64.407 63.100 -0.036 0.000 0.820 288 P CB 0.257 31.939 31.700 -0.029 0.000 0.778 289 E N -1.409 118.784 120.200 -0.012 0.000 2.418 289 E HA -0.015 4.331 4.350 -0.006 0.000 0.197 289 E C 0.309 176.912 176.600 0.005 0.000 1.026 289 E CA 0.398 56.800 56.400 0.003 0.000 0.862 289 E CB -0.248 29.456 29.700 0.007 0.000 0.799 289 E HN 0.094 nan 8.360 nan 0.000 0.518 290 V N 0.187 120.096 119.914 -0.008 0.000 2.394 290 V HA 0.445 4.562 4.120 -0.006 0.000 0.282 290 V C 1.125 177.214 176.094 -0.008 0.000 1.031 290 V CA 0.013 62.309 62.300 -0.007 0.000 0.881 290 V CB 1.604 33.416 31.823 -0.018 0.000 0.982 290 V HN 0.217 nan 8.190 nan 0.000 0.451 291 G N 4.396 113.200 108.800 0.007 0.000 3.062 291 G HA2 0.228 4.185 3.960 -0.006 0.000 0.228 291 G HA3 0.228 4.185 3.960 -0.006 0.000 0.228 291 G C 0.449 175.358 174.900 0.015 0.000 1.094 291 G CA -0.117 44.990 45.100 0.011 0.000 0.782 291 G HN 0.515 nan 8.290 nan 0.000 0.541 292 R N -0.319 120.190 120.500 0.014 0.000 2.604 292 R HA 0.546 4.882 4.340 -0.006 0.000 0.270 292 R C -2.111 174.198 176.300 0.015 0.000 1.052 292 R CA -0.346 55.767 56.100 0.021 0.000 0.902 292 R CB 2.407 32.726 30.300 0.031 0.000 1.233 292 R HN -0.075 nan 8.270 nan 0.000 0.455 293 V N 5.443 125.370 119.914 0.022 0.000 2.531 293 V HA 0.511 4.627 4.120 -0.006 0.000 0.301 293 V C -0.500 175.626 176.094 0.053 0.000 1.034 293 V CA -0.743 61.570 62.300 0.022 0.000 0.865 293 V CB 1.797 33.623 31.823 0.006 0.000 0.995 293 V HN 0.579 nan 8.190 nan 0.000 0.424 294 L N 4.211 125.472 121.223 0.063 0.000 2.342 294 L HA 0.598 4.934 4.340 -0.006 0.000 0.271 294 L C -1.290 175.676 176.870 0.161 0.000 1.008 294 L CA -0.884 54.018 54.840 0.103 0.000 0.818 294 L CB 2.049 44.153 42.059 0.076 0.000 1.296 294 L HN 0.604 nan 8.230 nan 0.000 0.427 295 Y N 1.690 122.022 120.300 0.053 0.000 2.331 295 Y HA 0.293 4.839 4.550 -0.006 0.000 0.338 295 Y C -0.191 175.756 175.900 0.079 0.000 0.992 295 Y CA -1.114 57.018 58.100 0.053 0.000 1.121 295 Y CB 1.215 39.711 38.460 0.060 0.000 1.184 295 Y HN 0.495 nan 8.280 nan 0.000 0.469 296 D N 6.292 126.412 120.400 -0.466 0.000 2.371 296 D HA 0.065 4.702 4.640 -0.006 0.000 0.256 296 D C 0.676 176.593 176.300 -0.639 0.000 1.193 296 D CA 0.264 54.044 54.000 -0.366 0.000 0.881 296 D CB 0.429 41.141 40.800 -0.148 0.000 1.143 296 D HN 0.703 nan 8.370 nan 0.000 0.473 297 I N 0.375 120.754 120.570 -0.318 0.000 3.877 297 I HA 0.227 4.394 4.170 -0.006 0.000 0.332 297 I C -0.243 175.798 176.117 -0.126 0.000 1.525 297 I CA -0.551 60.621 61.300 -0.214 0.000 1.146 297 I CB 0.365 38.324 38.000 -0.069 0.000 1.137 297 I HN -0.029 nan 8.210 nan 0.000 0.424 298 T N 1.668 116.136 114.554 -0.144 0.000 2.799 298 T HA 0.368 4.714 4.350 -0.006 0.000 0.286 298 T C 0.171 174.812 174.700 -0.099 0.000 0.973 298 T CA -0.440 61.595 62.100 -0.108 0.000 1.035 298 T CB 1.075 69.868 68.868 -0.125 0.000 0.932 298 T HN 0.194 nan 8.240 nan 0.000 0.469 299 N N 2.180 120.839 118.700 -0.069 0.000 2.379 299 N HA 0.269 5.006 4.740 -0.006 0.000 0.260 299 N C -0.126 175.348 175.510 -0.060 0.000 1.254 299 N CA -0.534 52.483 53.050 -0.055 0.000 0.958 299 N CB 0.724 39.187 38.487 -0.039 0.000 1.208 299 N HN 0.558 nan 8.380 nan 0.000 0.532 300 K N 1.559 121.928 120.400 -0.051 0.000 2.483 300 K HA 0.356 4.672 4.320 -0.006 0.000 0.256 300 K C -2.596 173.974 176.600 -0.050 0.000 0.961 300 K CA -1.601 54.655 56.287 -0.051 0.000 0.873 300 K CB 1.287 33.761 32.500 -0.044 0.000 1.107 300 K HN 0.307 nan 8.250 nan 0.000 0.432 301 P HA 0.141 nan 4.420 nan 0.000 0.274 301 P C -2.240 175.033 177.300 -0.045 0.000 1.256 301 P CA -1.089 61.985 63.100 -0.043 0.000 0.795 301 P CB 0.677 32.355 31.700 -0.037 0.000 1.038 302 P HA 0.062 nan 4.420 nan 0.000 0.235 302 P C 0.489 177.754 177.300 -0.058 0.000 1.177 302 P CA 0.703 63.775 63.100 -0.047 0.000 0.785 302 P CB 0.212 31.887 31.700 -0.042 0.000 0.885 303 A N 0.558 123.333 122.820 -0.076 0.000 2.252 303 A HA 0.555 4.871 4.320 -0.006 0.000 0.305 303 A C 0.558 178.088 177.584 -0.089 0.000 1.097 303 A CA -0.120 51.856 52.037 -0.102 0.000 0.849 303 A CB -0.041 18.867 19.000 -0.152 0.000 1.142 303 A HN 0.203 nan 8.150 nan 0.000 0.499 304 T N -1.309 113.183 114.554 -0.104 0.000 2.847 304 T HA 0.504 4.850 4.350 -0.006 0.000 0.279 304 T C 1.144 175.807 174.700 -0.062 0.000 0.984 304 T CA -0.358 61.704 62.100 -0.062 0.000 0.988 304 T CB 0.512 69.350 68.868 -0.051 0.000 1.040 304 T HN 0.348 nan 8.240 nan 0.000 0.528 305 I N -0.186 120.405 120.570 0.034 0.000 2.235 305 I HA 0.007 4.174 4.170 -0.006 0.000 0.241 305 I C 1.518 177.771 176.117 0.227 0.000 1.085 305 I CA 0.828 62.208 61.300 0.134 0.000 1.378 305 I CB -0.131 38.027 38.000 0.262 0.000 1.076 305 I HN 0.637 nan 8.210 nan 0.000 0.415 306 E N 0.740 121.070 120.200 0.217 0.000 2.397 306 E HA 0.085 4.431 4.350 -0.006 0.000 0.254 306 E C -0.779 175.918 176.600 0.161 0.000 1.231 306 E CA -0.035 56.539 56.400 0.290 0.000 0.954 306 E CB 0.443 30.203 29.700 0.100 0.000 1.024 306 E HN 0.061 nan 8.360 nan 0.000 0.481 307 F N 0.933 120.948 119.950 0.109 0.000 2.732 307 F HA 0.206 4.729 4.527 -0.008 0.000 0.312 307 F C 0.700 176.511 175.800 0.019 0.000 1.240 307 F CA -0.110 57.927 58.000 0.062 0.000 1.211 307 F CB 0.283 39.325 39.000 0.071 0.000 1.331 307 F HN 0.124 nan 8.300 nan 0.000 0.537 308 E N 0.000 120.261 120.200 0.102 0.000 2.725 308 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 308 E CA 0.000 56.430 56.400 0.050 0.000 0.976 308 E CB 0.000 29.709 29.700 0.014 0.000 0.812 308 E HN 0.000 nan 8.360 nan 0.000 0.440