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 3abr_1_B DATA FIRST_RESID 44 DATA SEQUENCE ALDLGSAEAK AWIGVENPHR ADVLTELRRS TVARVCTGRA GPRPRTQALL DATA SEQUENCE RFLADHSRSK DTVLKEVPEE WVKAQGLLEV RSEISDKNLY LTRPDMGRRL DATA SEQUENCE CAEAVEALKA QCVANPDVQV VISDGLSTDA ITVNYEEILP PLMAGLKQAG DATA SEQUENCE LKVGTPFFVR YGRVKIEDQI GEILGAKVVI LLVGERPGLG QSESLSCYAV DATA SEQUENCE YSPRMATTVE ADRTCISNIH QGGTPPVEAA AVIVDLAKRM LEQKASGINM DATA SEQUENCE TR 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 44 A HA 0.000 nan 4.320 nan 0.000 0.244 44 A C 0.000 177.567 177.584 -0.028 0.000 1.274 44 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 44 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 45 L N 1.868 123.065 121.223 -0.042 0.000 2.401 45 L HA 0.766 5.106 4.340 0.000 0.000 0.266 45 L C -1.034 175.812 176.870 -0.040 0.000 0.991 45 L CA -0.175 54.637 54.840 -0.047 0.000 0.818 45 L CB 1.965 43.974 42.059 -0.084 0.000 1.321 45 L HN 0.705 nan 8.230 nan 0.000 0.413 46 D N 3.829 124.212 120.400 -0.028 0.000 2.274 46 D HA 0.208 4.848 4.640 0.000 0.000 0.239 46 D C 0.908 177.194 176.300 -0.023 0.000 1.104 46 D CA -0.081 53.906 54.000 -0.022 0.000 0.840 46 D CB 1.306 42.099 40.800 -0.011 0.000 1.100 46 D HN 0.654 nan 8.370 nan 0.000 0.477 47 L N 2.995 124.202 121.223 -0.026 0.000 2.456 47 L HA 0.028 4.368 4.340 0.000 0.000 0.224 47 L C 2.188 179.054 176.870 -0.007 0.000 1.148 47 L CA 0.912 55.737 54.840 -0.024 0.000 0.825 47 L CB 0.125 42.172 42.059 -0.021 0.000 0.937 47 L HN 0.509 nan 8.230 nan 0.000 0.450 48 G N -1.010 107.787 108.800 -0.005 0.000 2.939 48 G HA2 -0.054 3.906 3.960 0.000 0.000 0.210 48 G HA3 -0.054 3.906 3.960 0.000 0.000 0.210 48 G C 0.815 175.719 174.900 0.007 0.000 1.160 48 G CA 0.392 45.493 45.100 0.001 0.000 0.770 48 G HN 0.397 nan 8.290 nan 0.000 0.543 49 S N -0.137 115.567 115.700 0.007 0.000 2.580 49 S HA 0.463 4.933 4.470 0.000 0.000 0.266 49 S C 1.742 176.358 174.600 0.025 0.000 1.354 49 S CA 0.309 58.517 58.200 0.013 0.000 1.008 49 S CB 1.562 64.769 63.200 0.011 0.000 0.898 49 S HN 0.454 nan 8.310 nan 0.000 0.555 50 A N 0.631 123.468 122.820 0.028 0.000 1.969 50 A HA -0.055 4.265 4.320 0.000 0.000 0.218 50 A C 2.144 179.759 177.584 0.053 0.000 1.169 50 A CA 1.527 53.587 52.037 0.037 0.000 0.635 50 A CB -1.121 17.898 19.000 0.032 0.000 0.810 50 A HN 1.034 nan 8.150 nan 0.000 0.445 51 E N 0.177 120.408 120.200 0.051 0.000 2.058 51 E HA -0.157 4.193 4.350 0.000 0.000 0.194 51 E C 2.103 178.764 176.600 0.101 0.000 0.997 51 E CA 1.230 57.673 56.400 0.072 0.000 0.801 51 E CB -0.308 29.425 29.700 0.055 0.000 0.746 51 E HN 0.519 nan 8.360 nan 0.000 0.450 52 A N 1.344 124.202 122.820 0.065 0.000 1.883 52 A HA -0.234 4.086 4.320 0.000 0.000 0.217 52 A C 2.064 179.725 177.584 0.129 0.000 1.186 52 A CA 1.943 54.017 52.037 0.062 0.000 0.624 52 A CB -0.468 18.538 19.000 0.010 0.000 0.822 52 A HN 0.208 nan 8.150 nan 0.000 0.444 53 K N -0.511 119.949 120.400 0.100 0.000 2.211 53 K HA 0.016 4.336 4.320 0.000 0.000 0.203 53 K C 1.743 178.419 176.600 0.127 0.000 1.050 53 K CA 0.978 57.327 56.287 0.104 0.000 0.945 53 K CB -0.203 32.337 32.500 0.068 0.000 0.732 53 K HN 0.441 nan 8.250 nan 0.000 0.451 54 A N 0.371 123.271 122.820 0.133 0.000 2.275 54 A HA -0.014 4.306 4.320 0.000 0.000 0.212 54 A C -0.070 177.606 177.584 0.153 0.000 1.201 54 A CA -0.522 51.584 52.037 0.114 0.000 0.843 54 A CB -0.355 18.695 19.000 0.083 0.000 0.873 54 A HN 0.404 nan 8.150 nan 0.000 0.492 55 W N 1.466 122.777 121.300 0.019 0.000 2.251 55 W HA 0.378 5.038 4.660 0.000 0.000 0.327 55 W C -0.613 175.917 176.519 0.019 0.000 1.361 55 W CA -0.322 57.034 57.345 0.018 0.000 1.234 55 W CB 0.326 29.799 29.460 0.020 0.000 1.212 55 W HN 0.076 nan 8.180 nan 0.000 0.557 56 I N 7.375 127.539 120.570 -0.677 0.000 2.321 56 I HA 0.219 4.389 4.170 0.000 0.000 0.291 56 I C 1.134 176.415 176.117 -1.394 0.000 0.998 56 I CA -0.258 60.593 61.300 -0.749 0.000 1.227 56 I CB 0.555 38.324 38.000 -0.385 0.000 1.368 56 I HN 0.836 nan 8.210 nan 0.000 0.466 57 G N 5.619 113.654 108.800 -1.274 0.000 2.939 57 G HA2 0.150 4.110 3.960 0.000 0.000 0.216 57 G HA3 0.150 4.110 3.960 0.000 0.000 0.216 57 G C 0.517 175.160 174.900 -0.428 0.000 1.125 57 G CA 0.077 44.425 45.100 -1.254 0.000 0.766 57 G HN 0.373 nan 8.290 nan 0.000 0.541 58 V N 1.566 121.293 119.914 -0.312 0.000 2.694 58 V HA -0.002 4.118 4.120 0.000 0.000 0.306 58 V C 1.213 177.238 176.094 -0.114 0.000 1.054 58 V CA 0.485 62.694 62.300 -0.152 0.000 1.161 58 V CB 1.244 32.997 31.823 -0.116 0.000 0.916 58 V HN 0.377 nan 8.190 nan 0.000 0.490 59 E N 3.433 123.600 120.200 -0.055 0.000 2.022 59 E HA 0.005 4.355 4.350 0.000 0.000 0.190 59 E C 0.365 176.953 176.600 -0.020 0.000 0.973 59 E CA 0.772 57.156 56.400 -0.026 0.000 0.816 59 E CB 0.126 29.827 29.700 0.001 0.000 0.781 59 E HN 0.752 nan 8.360 nan 0.000 0.456 60 N N 2.703 121.398 118.700 -0.009 0.000 3.044 60 N HA 0.191 4.931 4.740 0.000 0.000 0.254 60 N C -2.498 173.016 175.510 0.007 0.000 1.253 60 N CA -0.903 52.146 53.050 -0.001 0.000 0.944 60 N CB 0.985 39.477 38.487 0.008 0.000 1.217 60 N HN 0.102 nan 8.380 nan 0.000 0.498 61 P HA -0.068 nan 4.420 nan 0.000 0.271 61 P C 0.413 177.740 177.300 0.045 0.000 1.216 61 P CA 0.067 63.172 63.100 0.009 0.000 0.776 61 P CB 1.224 32.909 31.700 -0.025 0.000 0.881 62 H N 2.949 122.003 119.070 -0.028 0.000 2.457 62 H HA -0.052 4.504 4.556 -0.000 0.000 0.297 62 H C 0.295 175.610 175.328 -0.021 0.000 1.092 62 H CA 0.949 56.984 56.048 -0.021 0.000 1.309 62 H CB 0.567 30.317 29.762 -0.019 0.000 1.382 62 H HN 0.388 nan 8.280 nan 0.000 0.535 63 R N -0.787 119.669 120.500 -0.072 0.000 2.980 63 R HA 0.155 4.495 4.340 0.000 0.000 0.211 63 R C -0.202 176.066 176.300 -0.052 0.000 1.542 63 R CA 0.414 56.441 56.100 -0.121 0.000 0.924 63 R CB -0.300 29.909 30.300 -0.151 0.000 1.492 63 R HN 0.156 nan 8.270 nan 0.000 0.436 64 A N 1.611 124.399 122.820 -0.054 0.000 2.167 64 A HA -0.090 4.230 4.320 0.000 0.000 0.214 64 A C 1.428 178.986 177.584 -0.043 0.000 1.151 64 A CA 1.301 53.309 52.037 -0.048 0.000 0.735 64 A CB -0.082 18.886 19.000 -0.053 0.000 0.802 64 A HN 0.808 nan 8.150 nan 0.000 0.467 65 D N 0.354 120.729 120.400 -0.041 0.000 2.097 65 D HA -0.132 4.508 4.640 0.000 0.000 0.197 65 D C 1.755 178.040 176.300 -0.026 0.000 0.984 65 D CA 1.477 55.458 54.000 -0.032 0.000 0.826 65 D CB -1.109 39.672 40.800 -0.032 0.000 0.973 65 D HN 0.188 nan 8.370 nan 0.000 0.460 66 V N 1.160 121.060 119.914 -0.024 0.000 2.324 66 V HA -0.247 3.873 4.120 0.000 0.000 0.250 66 V C 2.844 178.928 176.094 -0.015 0.000 1.060 66 V CA 1.288 63.580 62.300 -0.013 0.000 1.042 66 V CB -0.607 31.216 31.823 -0.000 0.000 0.650 66 V HN 0.223 nan 8.190 nan 0.000 0.450 67 L N 0.218 121.426 121.223 -0.024 0.000 2.012 67 L HA -0.202 4.138 4.340 0.000 0.000 0.210 67 L C 2.780 179.627 176.870 -0.038 0.000 1.073 67 L CA 2.280 57.099 54.840 -0.035 0.000 0.748 67 L CB -1.135 40.891 42.059 -0.055 0.000 0.891 67 L HN 0.557 nan 8.230 nan 0.000 0.431 68 T N -2.743 111.790 114.554 -0.037 0.000 2.788 68 T HA -0.263 4.087 4.350 0.000 0.000 0.268 68 T C 1.641 176.331 174.700 -0.017 0.000 1.044 68 T CA 1.399 63.482 62.100 -0.029 0.000 1.139 68 T CB -0.334 68.519 68.868 -0.024 0.000 0.867 68 T HN 0.396 nan 8.240 nan 0.000 0.454 69 E N 0.524 120.715 120.200 -0.015 0.000 2.106 69 E HA -0.121 4.229 4.350 0.000 0.000 0.192 69 E C 2.003 178.599 176.600 -0.006 0.000 0.984 69 E CA 0.647 57.042 56.400 -0.009 0.000 0.806 69 E CB -0.062 29.633 29.700 -0.008 0.000 0.750 69 E HN 0.290 nan 8.360 nan 0.000 0.458 70 L N 1.077 122.295 121.223 -0.009 0.000 2.017 70 L HA -0.148 4.192 4.340 0.000 0.000 0.208 70 L C 2.702 179.570 176.870 -0.003 0.000 1.073 70 L CA 1.494 56.330 54.840 -0.006 0.000 0.745 70 L CB -1.427 40.626 42.059 -0.009 0.000 0.894 70 L HN 0.152 nan 8.230 nan 0.000 0.432 71 R N 1.194 121.689 120.500 -0.008 0.000 2.091 71 R HA -0.187 4.153 4.340 0.000 0.000 0.238 71 R C 2.237 178.543 176.300 0.009 0.000 1.136 71 R CA 1.701 57.801 56.100 -0.001 0.000 0.959 71 R CB -0.262 30.032 30.300 -0.009 0.000 0.856 71 R HN 0.503 nan 8.270 nan 0.000 0.437 72 R N -1.001 119.502 120.500 0.006 0.000 2.310 72 R HA 0.219 4.559 4.340 0.000 0.000 0.202 72 R C 1.676 177.980 176.300 0.007 0.000 0.933 72 R CA 0.824 56.929 56.100 0.009 0.000 1.054 72 R CB -0.131 30.174 30.300 0.008 0.000 0.985 72 R HN -0.011 nan 8.270 nan 0.000 0.489 73 S N -0.198 115.505 115.700 0.005 0.000 2.515 73 S HA -0.006 4.464 4.470 0.000 0.000 0.231 73 S C 0.254 174.858 174.600 0.008 0.000 0.987 73 S CA 0.988 59.191 58.200 0.005 0.000 0.936 73 S CB 0.098 63.300 63.200 0.003 0.000 0.766 73 S HN 0.539 nan 8.310 nan 0.000 0.528 74 T N -1.532 113.029 114.554 0.012 0.000 2.830 74 T HA 0.393 4.743 4.350 0.000 0.000 0.322 74 T C -0.100 174.615 174.700 0.024 0.000 1.501 74 T CA -0.489 61.621 62.100 0.017 0.000 1.036 74 T CB 1.355 70.234 68.868 0.018 0.000 1.379 74 T HN -0.238 nan 8.240 nan 0.000 0.493 75 V N 1.738 121.669 119.914 0.029 0.000 3.660 75 V HA 0.484 4.604 4.120 0.000 0.000 0.276 75 V C 1.440 177.559 176.094 0.041 0.000 1.317 75 V CA 0.645 62.967 62.300 0.036 0.000 1.097 75 V CB -0.230 31.617 31.823 0.040 0.000 0.863 75 V HN 0.999 nan 8.190 nan 0.000 0.438 76 A N 0.661 123.505 122.820 0.039 0.000 2.466 76 A HA 0.227 4.547 4.320 0.000 0.000 0.238 76 A C 0.666 178.281 177.584 0.052 0.000 1.074 76 A CA -0.007 52.057 52.037 0.045 0.000 0.774 76 A CB -0.032 18.992 19.000 0.040 0.000 1.015 76 A HN 0.515 nan 8.150 nan 0.000 0.498 77 R N 1.068 121.609 120.500 0.068 0.000 4.138 77 R HA 0.235 4.575 4.340 0.000 0.000 0.206 77 R C 0.133 176.476 176.300 0.072 0.000 1.667 77 R CA -0.163 55.988 56.100 0.085 0.000 1.481 77 R CB -0.770 29.602 30.300 0.121 0.000 1.388 77 R HN 0.604 nan 8.270 nan 0.000 0.776 78 V N -2.814 117.128 119.914 0.047 0.000 3.170 78 V HA 0.182 4.302 4.120 0.000 0.000 0.309 78 V C 1.146 177.243 176.094 0.006 0.000 1.071 78 V CA -1.047 61.268 62.300 0.025 0.000 1.063 78 V CB 1.422 33.253 31.823 0.014 0.000 1.123 78 V HN 0.776 nan 8.190 nan 0.000 0.464 79 C N 0.148 119.435 119.300 -0.021 0.000 4.392 79 C HA -0.167 4.293 4.460 0.000 0.000 0.280 79 C C 1.837 176.747 174.990 -0.133 0.000 1.381 79 C CA 1.135 60.109 59.018 -0.072 0.000 1.871 79 C CB -3.310 24.380 27.740 -0.083 0.000 1.323 79 C HN 1.363 nan 8.230 nan 0.000 0.772 80 T N -1.889 112.630 114.554 -0.058 0.000 3.100 80 T HA 0.427 4.777 4.350 0.000 0.000 0.253 80 T C 1.395 176.068 174.700 -0.045 0.000 1.118 80 T CA 1.393 63.467 62.100 -0.043 0.000 1.058 80 T CB 0.241 69.216 68.868 0.178 0.000 0.953 80 T HN 2.320 nan 8.240 nan 0.000 0.515 81 G N 2.304 111.073 108.800 -0.051 0.000 2.552 81 G HA2 -0.196 3.764 3.960 0.000 0.000 0.265 81 G HA3 -0.196 3.764 3.960 0.000 0.000 0.265 81 G C -0.330 174.584 174.900 0.024 0.000 1.234 81 G CA 0.034 45.117 45.100 -0.028 0.000 0.944 81 G HN 1.112 nan 8.290 nan 0.000 0.568 82 R N -1.543 118.978 120.500 0.035 0.000 2.709 82 R HA 0.686 5.026 4.340 0.000 0.000 0.270 82 R C -0.905 175.421 176.300 0.042 0.000 1.038 82 R CA -0.311 55.811 56.100 0.037 0.000 0.872 82 R CB 1.003 31.313 30.300 0.016 0.000 1.259 82 R HN 2.142 nan 8.270 nan 0.000 0.473 83 A N 1.617 124.459 122.820 0.036 0.000 2.328 83 A HA 0.684 5.005 4.320 0.000 0.000 0.318 83 A C 0.891 178.484 177.584 0.015 0.000 1.347 83 A CA 0.113 52.167 52.037 0.029 0.000 0.842 83 A CB 0.523 19.543 19.000 0.032 0.000 1.148 83 A HN 1.516 nan 8.150 nan 0.000 0.499 84 G N 3.615 112.422 108.800 0.012 0.000 2.622 84 G HA2 -0.276 3.684 3.960 0.000 0.000 0.307 84 G HA3 -0.276 3.684 3.960 0.000 0.000 0.307 84 G C -0.904 173.997 174.900 0.003 0.000 1.226 84 G CA 0.477 45.580 45.100 0.005 0.000 0.997 84 G HN 0.800 nan 8.290 nan 0.000 0.551 85 P HA 0.250 nan 4.420 nan 0.000 0.261 85 P C 0.362 177.658 177.300 -0.007 0.000 1.268 85 P CA 0.256 63.353 63.100 -0.005 0.000 0.833 85 P CB 0.353 32.048 31.700 -0.008 0.000 1.231 86 R N 0.841 121.337 120.500 -0.005 0.000 2.596 86 R HA 0.506 4.846 4.340 0.000 0.000 0.267 86 R C -2.427 173.872 176.300 -0.001 0.000 1.026 86 R CA -2.780 53.313 56.100 -0.012 0.000 1.087 86 R CB -0.951 29.340 30.300 -0.014 0.000 1.132 86 R HN -0.008 nan 8.270 nan 0.000 0.531 87 P HA 0.112 nan 4.420 nan 0.000 0.269 87 P C -0.156 177.168 177.300 0.041 0.000 1.215 87 P CA -0.019 63.089 63.100 0.013 0.000 0.780 87 P CB 0.520 32.206 31.700 -0.022 0.000 0.898 88 R N 1.009 121.566 120.500 0.096 0.000 2.694 88 R HA 0.111 4.451 4.340 0.000 0.000 0.268 88 R C 1.339 177.686 176.300 0.079 0.000 1.061 88 R CA 0.101 56.278 56.100 0.128 0.000 1.133 88 R CB -0.177 30.289 30.300 0.277 0.000 1.020 88 R HN 0.472 nan 8.270 nan 0.000 0.475 89 T N 1.067 115.642 114.554 0.036 0.000 2.788 89 T HA -0.212 4.138 4.350 0.000 0.000 0.268 89 T C 1.711 176.374 174.700 -0.062 0.000 1.044 89 T CA 1.397 63.488 62.100 -0.015 0.000 1.139 89 T CB -0.056 68.796 68.868 -0.027 0.000 0.867 89 T HN 0.566 nan 8.240 nan 0.000 0.454 90 Q N 0.298 120.002 119.800 -0.159 0.000 2.167 90 Q HA -0.031 4.309 4.340 0.000 0.000 0.202 90 Q C 2.424 178.343 176.000 -0.135 0.000 0.970 90 Q CA 1.195 56.817 55.803 -0.303 0.000 0.855 90 Q CB -0.208 28.029 28.738 -0.835 0.000 0.911 90 Q HN 0.564 nan 8.270 nan 0.000 0.438 91 A N 0.628 123.460 122.820 0.020 0.000 1.872 91 A HA -0.149 4.171 4.320 0.000 0.000 0.214 91 A C 1.943 179.599 177.584 0.120 0.000 1.187 91 A CA 1.137 53.258 52.037 0.140 0.000 0.614 91 A CB -0.715 18.414 19.000 0.216 0.000 0.826 91 A HN 0.472 nan 8.150 nan 0.000 0.442 92 L N 0.031 121.289 121.223 0.058 0.000 2.042 92 L HA -0.137 4.203 4.340 0.000 0.000 0.210 92 L C 2.251 179.175 176.870 0.090 0.000 1.076 92 L CA 1.715 56.574 54.840 0.031 0.000 0.749 92 L CB -0.554 41.491 42.059 -0.023 0.000 0.893 92 L HN 0.408 nan 8.230 nan 0.000 0.432 93 L N -0.741 120.509 121.223 0.045 0.000 2.017 93 L HA -0.220 4.120 4.340 0.000 0.000 0.208 93 L C 2.829 179.740 176.870 0.069 0.000 1.073 93 L CA 1.787 56.650 54.840 0.037 0.000 0.745 93 L CB -0.573 41.473 42.059 -0.022 0.000 0.894 93 L HN 0.320 nan 8.230 nan 0.000 0.432 94 R N -0.512 120.028 120.500 0.066 0.000 2.115 94 R HA -0.183 4.157 4.340 0.000 0.000 0.226 94 R C 2.368 178.739 176.300 0.118 0.000 1.100 94 R CA 1.087 57.229 56.100 0.069 0.000 0.980 94 R CB -0.227 30.105 30.300 0.053 0.000 0.875 94 R HN 0.167 nan 8.270 nan 0.000 0.445 95 F N 0.992 120.957 119.950 0.024 0.000 2.069 95 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 95 F C 1.683 177.511 175.800 0.047 0.000 1.113 95 F CA 1.372 59.389 58.000 0.029 0.000 1.214 95 F CB -0.318 38.691 39.000 0.014 0.000 0.978 95 F HN 0.003 nan 8.300 nan 0.000 0.474 96 L N 0.361 121.814 121.223 0.384 0.000 2.046 96 L HA -0.132 4.208 4.340 0.000 0.000 0.208 96 L C 2.706 179.664 176.870 0.146 0.000 1.077 96 L CA 1.846 56.852 54.840 0.276 0.000 0.747 96 L CB -1.923 40.249 42.059 0.189 0.000 0.896 96 L HN 0.264 nan 8.230 nan 0.000 0.432 97 A N -0.548 122.325 122.820 0.088 0.000 1.845 97 A HA -0.228 4.092 4.320 0.000 0.000 0.215 97 A C 2.034 179.626 177.584 0.014 0.000 1.195 97 A CA 1.903 53.963 52.037 0.038 0.000 0.616 97 A CB -0.815 18.197 19.000 0.021 0.000 0.832 97 A HN 0.396 nan 8.150 nan 0.000 0.443 98 D N -1.326 119.069 120.400 -0.009 0.000 2.190 98 D HA -0.186 4.454 4.640 0.000 0.000 0.200 98 D C 1.705 177.980 176.300 -0.042 0.000 0.992 98 D CA 1.506 55.476 54.000 -0.051 0.000 0.854 98 D CB -0.549 40.187 40.800 -0.106 0.000 0.936 98 D HN 0.753 nan 8.370 nan 0.000 0.462 99 H N 0.152 119.131 119.070 -0.152 0.000 2.395 99 H HA -0.081 4.475 4.556 0.000 0.000 0.299 99 H C 2.079 177.376 175.328 -0.051 0.000 1.070 99 H CA 1.518 57.492 56.048 -0.123 0.000 1.356 99 H CB 0.464 30.177 29.762 -0.082 0.000 1.401 99 H HN 0.148 nan 8.280 nan 0.000 0.524 100 S N 0.504 116.166 115.700 -0.063 0.000 2.370 100 S HA -0.204 4.266 4.470 0.000 0.000 0.226 100 S C 2.235 176.770 174.600 -0.108 0.000 1.033 100 S CA 1.275 59.413 58.200 -0.104 0.000 1.011 100 S CB -0.411 62.770 63.200 -0.032 0.000 0.852 100 S HN 0.401 nan 8.310 nan 0.000 0.457 101 R N 0.818 121.273 120.500 -0.076 0.000 2.090 101 R HA 0.017 4.357 4.340 0.000 0.000 0.228 101 R C 2.593 178.844 176.300 -0.081 0.000 1.110 101 R CA 1.267 57.327 56.100 -0.066 0.000 0.973 101 R CB -0.615 29.657 30.300 -0.046 0.000 0.869 101 R HN 0.488 nan 8.270 nan 0.000 0.440 102 S N 0.426 116.070 115.700 -0.094 0.000 2.353 102 S HA -0.134 4.336 4.470 0.000 0.000 0.222 102 S C 1.676 176.212 174.600 -0.107 0.000 1.035 102 S CA 1.279 59.429 58.200 -0.084 0.000 1.025 102 S CB -0.068 63.104 63.200 -0.046 0.000 0.902 102 S HN 0.260 nan 8.310 nan 0.000 0.440 103 K N 1.172 121.458 120.400 -0.190 0.000 2.074 103 K HA -0.117 4.203 4.320 0.000 0.000 0.209 103 K C 1.704 178.247 176.600 -0.095 0.000 1.048 103 K CA 1.587 57.771 56.287 -0.170 0.000 0.926 103 K CB -0.989 31.365 32.500 -0.243 0.000 0.713 103 K HN 0.434 nan 8.250 nan 0.000 0.444 104 D N -0.036 120.311 120.400 -0.088 0.000 2.219 104 D HA -0.094 4.546 4.640 0.000 0.000 0.205 104 D C 1.871 178.140 176.300 -0.051 0.000 0.970 104 D CA 1.601 55.564 54.000 -0.061 0.000 0.851 104 D CB -0.192 40.574 40.800 -0.057 0.000 0.943 104 D HN 0.424 nan 8.370 nan 0.000 0.488 105 T N -2.064 112.458 114.554 -0.054 0.000 2.951 105 T HA -0.046 4.304 4.350 0.000 0.000 0.268 105 T C 2.103 176.782 174.700 -0.035 0.000 1.073 105 T CA 0.522 62.592 62.100 -0.050 0.000 1.134 105 T CB -0.488 68.349 68.868 -0.052 0.000 0.884 105 T HN -0.056 nan 8.240 nan 0.000 0.479 106 V N 1.514 121.413 119.914 -0.025 0.000 2.343 106 V HA -0.012 4.108 4.120 0.000 0.000 0.247 106 V C 2.580 178.682 176.094 0.013 0.000 1.051 106 V CA 1.530 63.831 62.300 0.003 0.000 1.036 106 V CB -0.564 31.264 31.823 0.009 0.000 0.654 106 V HN 0.503 nan 8.190 nan 0.000 0.451 107 L N -0.108 121.115 121.223 0.000 0.000 2.567 107 L HA 0.100 4.440 4.340 0.000 0.000 0.225 107 L C 1.183 178.054 176.870 0.002 0.000 1.119 107 L CA 0.129 54.976 54.840 0.012 0.000 0.871 107 L CB -0.213 41.849 42.059 0.005 0.000 1.036 107 L HN 0.384 nan 8.230 nan 0.000 0.459 108 K N 1.089 121.475 120.400 -0.023 0.000 2.218 108 K HA 0.350 4.670 4.320 0.000 0.000 0.276 108 K C -0.631 175.932 176.600 -0.061 0.000 1.022 108 K CA -0.350 55.911 56.287 -0.043 0.000 0.946 108 K CB 1.231 33.694 32.500 -0.061 0.000 1.000 108 K HN -0.007 nan 8.250 nan 0.000 0.468 109 E N 1.853 122.010 120.200 -0.071 0.000 2.288 109 E HA 0.198 4.548 4.350 0.000 0.000 0.268 109 E C -1.242 175.266 176.600 -0.153 0.000 0.885 109 E CA -1.239 55.105 56.400 -0.095 0.000 0.767 109 E CB 2.641 32.316 29.700 -0.042 0.000 1.220 109 E HN 0.376 nan 8.360 nan 0.000 0.427 110 V N 3.366 123.145 119.914 -0.224 0.000 2.614 110 V HA 0.172 4.292 4.120 0.000 0.000 0.291 110 V C -2.222 173.760 176.094 -0.187 0.000 1.049 110 V CA -1.801 60.307 62.300 -0.320 0.000 1.038 110 V CB 0.887 32.373 31.823 -0.562 0.000 0.980 110 V HN 0.527 nan 8.190 nan 0.000 0.481 111 P HA 0.106 nan 4.420 nan 0.000 0.266 111 P C 0.386 177.678 177.300 -0.013 0.000 1.195 111 P CA 0.029 63.112 63.100 -0.029 0.000 0.768 111 P CB 0.522 32.236 31.700 0.023 0.000 0.838 112 E N 1.732 121.921 120.200 -0.019 0.000 2.187 112 E HA -0.252 4.098 4.350 0.000 0.000 0.199 112 E C 1.513 178.108 176.600 -0.009 0.000 1.004 112 E CA 1.549 57.940 56.400 -0.015 0.000 0.813 112 E CB -0.378 29.324 29.700 0.003 0.000 0.736 112 E HN 0.554 nan 8.360 nan 0.000 0.468 113 E N -0.565 119.642 120.200 0.011 0.000 2.107 113 E HA -0.177 4.173 4.350 0.000 0.000 0.191 113 E C 1.955 178.558 176.600 0.005 0.000 0.982 113 E CA 0.854 57.257 56.400 0.005 0.000 0.809 113 E CB -0.531 29.179 29.700 0.017 0.000 0.756 113 E HN 0.485 nan 8.360 nan 0.000 0.459 114 W N 2.646 123.853 121.300 -0.155 0.000 2.409 114 W HA -0.192 4.468 4.660 -0.000 0.000 0.299 114 W C 2.291 178.658 176.519 -0.253 0.000 1.203 114 W CA 2.214 59.446 57.345 -0.189 0.000 1.298 114 W CB -0.032 29.301 29.460 -0.211 0.000 1.127 114 W HN -0.032 nan 8.180 nan 0.000 0.528 115 V N 0.206 120.089 119.914 -0.050 0.000 2.427 115 V HA -0.215 3.905 4.120 0.000 0.000 0.248 115 V C 2.213 178.138 176.094 -0.281 0.000 1.051 115 V CA 2.399 64.522 62.300 -0.294 0.000 1.048 115 V CB -1.157 30.490 31.823 -0.293 0.000 0.666 115 V HN 0.289 nan 8.190 nan 0.000 0.456 116 K N 1.142 121.440 120.400 -0.169 0.000 2.097 116 K HA -0.050 4.270 4.320 0.000 0.000 0.206 116 K C 2.077 178.574 176.600 -0.172 0.000 1.049 116 K CA 1.718 57.930 56.287 -0.125 0.000 0.933 116 K CB -0.512 31.945 32.500 -0.072 0.000 0.717 116 K HN 0.598 nan 8.250 nan 0.000 0.442 117 A N 0.308 122.980 122.820 -0.247 0.000 2.167 117 A HA -0.040 4.280 4.320 0.000 0.000 0.214 117 A C 1.534 178.915 177.584 -0.337 0.000 1.151 117 A CA 0.597 52.479 52.037 -0.258 0.000 0.735 117 A CB -0.056 18.794 19.000 -0.251 0.000 0.802 117 A HN 0.317 nan 8.150 nan 0.000 0.467 118 Q N -1.014 118.494 119.800 -0.487 0.000 2.444 118 Q HA 0.125 4.465 4.340 0.000 0.000 0.206 118 Q C 1.262 177.152 176.000 -0.182 0.000 0.948 118 Q CA 0.667 56.215 55.803 -0.426 0.000 0.946 118 Q CB -0.282 27.995 28.738 -0.770 0.000 1.027 118 Q HN 0.900 nan 8.270 nan 0.000 0.513 119 G N 1.102 109.811 108.800 -0.151 0.000 2.168 119 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 119 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 119 G C -0.022 174.866 174.900 -0.020 0.000 0.997 119 G CA 0.188 45.249 45.100 -0.066 0.000 0.708 119 G HN 0.316 nan 8.290 nan 0.000 0.520 120 L N 0.363 121.566 121.223 -0.034 0.000 2.326 120 L HA 0.437 4.777 4.340 0.000 0.000 0.278 120 L C 1.386 178.307 176.870 0.086 0.000 1.092 120 L CA -0.962 53.913 54.840 0.058 0.000 0.810 120 L CB 1.289 43.390 42.059 0.069 0.000 1.153 120 L HN 0.150 nan 8.230 nan 0.000 0.439 121 L N 3.418 124.726 121.223 0.142 0.000 2.578 121 L HA -0.027 4.313 4.340 0.000 0.000 0.279 121 L C 0.396 177.407 176.870 0.235 0.000 1.227 121 L CA 0.387 55.316 54.840 0.148 0.000 0.900 121 L CB 0.667 42.803 42.059 0.128 0.000 1.144 121 L HN 0.717 nan 8.230 nan 0.000 0.496 122 E N 4.214 124.526 120.200 0.187 0.000 2.133 122 E HA 0.510 4.860 4.350 0.000 0.000 0.274 122 E C -1.517 175.194 176.600 0.184 0.000 0.930 122 E CA -0.656 55.907 56.400 0.271 0.000 0.770 122 E CB 1.837 31.679 29.700 0.237 0.000 1.104 122 E HN 0.412 nan 8.360 nan 0.000 0.403 123 V N 3.876 123.908 119.914 0.198 0.000 3.155 123 V HA 0.670 4.790 4.120 0.000 0.000 0.313 123 V C -0.500 175.644 176.094 0.083 0.000 1.162 123 V CA -0.791 61.572 62.300 0.106 0.000 1.048 123 V CB 2.165 34.020 31.823 0.052 0.000 1.092 123 V HN 0.899 nan 8.190 nan 0.000 0.447 124 R N 0.133 120.674 120.500 0.070 0.000 2.855 124 R HA 0.761 5.101 4.340 0.000 0.000 0.266 124 R C -0.164 176.188 176.300 0.087 0.000 1.034 124 R CA -0.272 55.871 56.100 0.071 0.000 0.944 124 R CB 1.577 31.962 30.300 0.142 0.000 1.219 124 R HN 0.721 nan 8.270 nan 0.000 0.474 125 S N -0.161 115.608 115.700 0.115 0.000 2.602 125 S HA 0.048 4.518 4.470 0.000 0.000 0.257 125 S C 0.636 175.298 174.600 0.104 0.000 1.250 125 S CA -0.350 57.916 58.200 0.110 0.000 0.986 125 S CB 0.292 63.574 63.200 0.138 0.000 1.040 125 S HN 0.781 nan 8.310 nan 0.000 0.562 126 E N -0.384 119.862 120.200 0.076 0.000 2.418 126 E HA 0.076 4.426 4.350 0.000 0.000 0.197 126 E C -0.033 176.592 176.600 0.041 0.000 1.026 126 E CA 0.122 56.552 56.400 0.050 0.000 0.862 126 E CB -0.148 29.568 29.700 0.028 0.000 0.799 126 E HN 0.421 nan 8.360 nan 0.000 0.518 127 I N 1.499 122.105 120.570 0.061 0.000 2.556 127 I HA -0.075 4.095 4.170 0.000 0.000 0.284 127 I C 1.473 177.535 176.117 -0.093 0.000 1.114 127 I CA 0.580 61.863 61.300 -0.028 0.000 1.418 127 I CB 1.226 39.221 38.000 -0.007 0.000 1.394 127 I HN -0.014 nan 8.210 nan 0.000 0.552 128 S N 3.108 118.707 115.700 -0.169 0.000 2.502 128 S HA 0.162 4.632 4.470 0.000 0.000 0.215 128 S C 0.042 174.513 174.600 -0.215 0.000 1.009 128 S CA -0.315 57.825 58.200 -0.100 0.000 0.908 128 S CB 0.018 63.196 63.200 -0.037 0.000 0.801 128 S HN 0.789 nan 8.310 nan 0.000 0.505 129 D N -1.312 118.786 120.400 -0.503 0.000 2.639 129 D HA 0.372 5.012 4.640 0.000 0.000 0.271 129 D C 0.217 176.191 176.300 -0.544 0.000 1.254 129 D CA -0.915 52.817 54.000 -0.446 0.000 0.810 129 D CB 0.579 41.304 40.800 -0.126 0.000 1.351 129 D HN -0.338 nan 8.370 nan 0.000 0.427 130 K N -0.103 120.194 120.400 -0.172 0.000 2.147 130 K HA -0.031 4.289 4.320 0.000 0.000 0.205 130 K C 1.178 177.798 176.600 0.034 0.000 1.049 130 K CA 0.824 57.123 56.287 0.020 0.000 0.936 130 K CB -0.484 32.090 32.500 0.123 0.000 0.722 130 K HN 0.405 nan 8.250 nan 0.000 0.446 131 N N 0.975 119.668 118.700 -0.012 0.000 2.039 131 N HA -0.176 4.564 4.740 0.000 0.000 0.193 131 N C 1.804 177.305 175.510 -0.014 0.000 1.044 131 N CA 0.882 53.930 53.050 -0.004 0.000 0.847 131 N CB -0.403 38.074 38.487 -0.016 0.000 1.030 131 N HN 0.057 nan 8.380 nan 0.000 0.422 132 L N 0.586 121.776 121.223 -0.055 0.000 2.131 132 L HA -0.141 4.199 4.340 0.000 0.000 0.210 132 L C 2.156 179.001 176.870 -0.043 0.000 1.092 132 L CA 1.313 56.116 54.840 -0.060 0.000 0.759 132 L CB -0.791 41.216 42.059 -0.086 0.000 0.903 132 L HN 0.224 nan 8.230 nan 0.000 0.435 133 Y N -0.567 119.632 120.300 -0.168 0.000 2.151 133 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 133 Y C 2.154 178.027 175.900 -0.044 0.000 1.166 133 Y CA 1.925 59.961 58.100 -0.106 0.000 1.163 133 Y CB -0.100 38.319 38.460 -0.068 0.000 0.974 133 Y HN 0.175 nan 8.280 nan 0.000 0.511 134 L N -0.598 120.607 121.223 -0.030 0.000 2.141 134 L HA -0.146 4.194 4.340 0.000 0.000 0.209 134 L C 2.204 178.998 176.870 -0.127 0.000 1.094 134 L CA 1.813 56.605 54.840 -0.080 0.000 0.763 134 L CB -0.724 41.348 42.059 0.022 0.000 0.908 134 L HN 0.408 nan 8.230 nan 0.000 0.437 135 T N -4.623 109.869 114.554 -0.104 0.000 3.023 135 T HA 0.139 4.489 4.350 0.000 0.000 0.253 135 T C 1.002 175.641 174.700 -0.101 0.000 1.038 135 T CA -0.282 61.767 62.100 -0.086 0.000 0.962 135 T CB 0.280 69.116 68.868 -0.053 0.000 1.018 135 T HN -0.012 nan 8.240 nan 0.000 0.521 136 R N 1.793 122.212 120.500 -0.136 0.000 2.651 136 R HA 0.311 4.651 4.340 0.000 0.000 0.282 136 R C -2.323 173.881 176.300 -0.161 0.000 1.565 136 R CA -2.199 53.831 56.100 -0.117 0.000 1.661 136 R CB 0.949 31.201 30.300 -0.080 0.000 1.189 136 R HN 0.231 nan 8.270 nan 0.000 0.621 137 P HA -0.182 nan 4.420 nan 0.000 0.218 137 P C 0.707 177.942 177.300 -0.109 0.000 1.148 137 P CA 1.245 64.231 63.100 -0.189 0.000 0.822 137 P CB 0.290 31.897 31.700 -0.155 0.000 0.784 138 D N -0.470 119.883 120.400 -0.078 0.000 2.218 138 D HA -0.166 4.474 4.640 0.000 0.000 0.204 138 D C 1.744 178.025 176.300 -0.031 0.000 0.976 138 D CA 1.204 55.176 54.000 -0.048 0.000 0.853 138 D CB -0.992 39.785 40.800 -0.039 0.000 0.939 138 D HN 0.252 nan 8.370 nan 0.000 0.481 139 M N -0.087 119.494 119.600 -0.033 0.000 2.486 139 M HA 0.200 4.680 4.480 0.000 0.000 0.264 139 M C 2.238 178.555 176.300 0.029 0.000 1.125 139 M CA 0.900 56.198 55.300 -0.005 0.000 1.144 139 M CB 0.344 32.939 32.600 -0.009 0.000 1.353 139 M HN 0.106 nan 8.290 nan 0.000 0.466 140 G N 0.455 109.271 108.800 0.027 0.000 2.559 140 G HA2 -0.129 3.831 3.960 0.000 0.000 0.216 140 G HA3 -0.129 3.831 3.960 0.000 0.000 0.216 140 G C 1.541 176.483 174.900 0.070 0.000 1.126 140 G CA 0.283 45.450 45.100 0.111 0.000 0.778 140 G HN 0.397 nan 8.290 nan 0.000 0.543 141 R N -0.775 119.736 120.500 0.019 0.000 2.317 141 R HA 0.274 4.614 4.340 0.000 0.000 0.208 141 R C 0.427 176.736 176.300 0.015 0.000 0.914 141 R CA -0.114 55.990 56.100 0.006 0.000 1.060 141 R CB 0.394 30.684 30.300 -0.017 0.000 1.015 141 R HN 0.109 nan 8.270 nan 0.000 0.498 142 R N 0.358 120.873 120.500 0.025 0.000 2.740 142 R HA 0.417 4.757 4.340 0.000 0.000 0.282 142 R C -0.915 175.408 176.300 0.037 0.000 0.969 142 R CA -0.641 55.474 56.100 0.024 0.000 0.918 142 R CB 1.650 31.959 30.300 0.015 0.000 1.175 142 R HN -0.076 nan 8.270 nan 0.000 0.464 143 L N 2.676 123.919 121.223 0.033 0.000 2.326 143 L HA 0.345 4.685 4.340 0.000 0.000 0.278 143 L C 0.491 177.378 176.870 0.029 0.000 1.092 143 L CA -0.798 54.063 54.840 0.036 0.000 0.810 143 L CB 0.872 42.949 42.059 0.029 0.000 1.153 143 L HN 0.784 nan 8.230 nan 0.000 0.439 144 C N 1.172 120.493 119.300 0.035 0.000 2.727 144 C HA 0.351 4.811 4.460 0.000 0.000 0.401 144 C C 1.898 176.897 174.990 0.015 0.000 1.294 144 C CA -0.248 58.787 59.018 0.028 0.000 2.134 144 C CB 0.255 28.018 27.740 0.039 0.000 2.724 144 C HN 0.996 nan 8.230 nan 0.000 0.677 145 A N 0.582 123.409 122.820 0.011 0.000 2.024 145 A HA -0.117 4.203 4.320 0.000 0.000 0.220 145 A C 2.130 179.713 177.584 -0.000 0.000 1.164 145 A CA 2.006 54.046 52.037 0.004 0.000 0.643 145 A CB -0.647 18.356 19.000 0.004 0.000 0.806 145 A HN 0.979 nan 8.150 nan 0.000 0.451 146 E N -0.789 119.413 120.200 0.003 0.000 2.340 146 E HA 0.177 4.527 4.350 0.000 0.000 0.194 146 E C 2.188 178.780 176.600 -0.013 0.000 0.996 146 E CA 0.452 56.851 56.400 -0.002 0.000 0.869 146 E CB -0.105 29.599 29.700 0.006 0.000 0.835 146 E HN 0.595 nan 8.360 nan 0.000 0.493 147 A N 1.083 123.898 122.820 -0.008 0.000 1.902 147 A HA -0.136 4.184 4.320 0.000 0.000 0.217 147 A C 2.439 179.987 177.584 -0.060 0.000 1.181 147 A CA 1.048 53.068 52.037 -0.027 0.000 0.623 147 A CB -0.623 18.377 19.000 -0.000 0.000 0.818 147 A HN 0.096 nan 8.150 nan 0.000 0.443 148 V N 0.439 120.329 119.914 -0.039 0.000 2.255 148 V HA -0.237 3.883 4.120 0.000 0.000 0.247 148 V C 2.556 178.616 176.094 -0.056 0.000 1.051 148 V CA 2.179 64.452 62.300 -0.046 0.000 1.018 148 V CB -0.806 31.003 31.823 -0.024 0.000 0.641 148 V HN 0.517 nan 8.190 nan 0.000 0.445 149 E N 0.377 120.552 120.200 -0.042 0.000 2.118 149 E HA -0.196 4.154 4.350 0.000 0.000 0.195 149 E C 2.318 178.885 176.600 -0.055 0.000 0.992 149 E CA 1.533 57.910 56.400 -0.040 0.000 0.804 149 E CB -0.620 29.065 29.700 -0.026 0.000 0.741 149 E HN 0.595 nan 8.360 nan 0.000 0.458 150 A N 0.969 123.748 122.820 -0.067 0.000 1.877 150 A HA -0.153 4.167 4.320 0.000 0.000 0.216 150 A C 2.195 179.699 177.584 -0.133 0.000 1.186 150 A CA 1.102 53.087 52.037 -0.087 0.000 0.620 150 A CB -0.467 18.481 19.000 -0.086 0.000 0.822 150 A HN 0.150 nan 8.150 nan 0.000 0.443 151 L N -0.371 120.743 121.223 -0.183 0.000 2.083 151 L HA -0.103 4.237 4.340 0.000 0.000 0.209 151 L C 2.300 179.084 176.870 -0.143 0.000 1.083 151 L CA 1.996 56.687 54.840 -0.249 0.000 0.752 151 L CB -0.722 41.164 42.059 -0.289 0.000 0.899 151 L HN 0.324 nan 8.230 nan 0.000 0.433 152 K N -1.122 119.222 120.400 -0.094 0.000 2.228 152 K HA 0.030 4.350 4.320 0.000 0.000 0.202 152 K C 2.104 178.675 176.600 -0.049 0.000 1.051 152 K CA 0.945 57.196 56.287 -0.059 0.000 0.960 152 K CB -0.127 32.348 32.500 -0.043 0.000 0.743 152 K HN 0.282 nan 8.250 nan 0.000 0.458 153 A N 0.740 123.527 122.820 -0.054 0.000 1.970 153 A HA -0.115 4.205 4.320 0.000 0.000 0.216 153 A C 1.658 179.218 177.584 -0.040 0.000 1.170 153 A CA 1.103 53.115 52.037 -0.040 0.000 0.645 153 A CB 0.007 18.985 19.000 -0.037 0.000 0.816 153 A HN 0.251 nan 8.150 nan 0.000 0.447 154 Q N -2.156 117.610 119.800 -0.057 0.000 2.245 154 Q HA 0.189 4.529 4.340 0.000 0.000 0.250 154 Q C -0.211 175.764 176.000 -0.041 0.000 0.830 154 Q CA -0.082 55.693 55.803 -0.047 0.000 0.950 154 Q CB 0.679 29.386 28.738 -0.052 0.000 1.124 154 Q HN 0.574 nan 8.270 nan 0.000 0.502 155 C N 1.838 121.103 119.300 -0.057 0.000 2.365 155 C HA 0.509 4.969 4.460 0.000 0.000 0.349 155 C C 0.849 175.836 174.990 -0.005 0.000 1.191 155 C CA -1.310 57.692 59.018 -0.026 0.000 2.114 155 C CB 1.246 28.955 27.740 -0.051 0.000 2.367 155 C HN 0.327 nan 8.230 nan 0.000 0.530 156 V N 1.444 121.369 119.914 0.018 0.000 2.763 156 V HA 0.528 4.648 4.120 0.000 0.000 0.306 156 V C 0.479 176.582 176.094 0.015 0.000 1.059 156 V CA -0.130 62.181 62.300 0.017 0.000 1.138 156 V CB -0.161 31.678 31.823 0.026 0.000 0.940 156 V HN 1.115 nan 8.190 nan 0.000 0.489 157 A N 4.083 126.908 122.820 0.008 0.000 2.340 157 A HA 0.474 4.794 4.320 0.000 0.000 0.268 157 A C 0.805 178.395 177.584 0.011 0.000 1.100 157 A CA -0.192 51.848 52.037 0.006 0.000 0.803 157 A CB -0.291 18.709 19.000 0.000 0.000 1.043 157 A HN 1.460 nan 8.150 nan 0.000 0.488 158 N N -0.185 118.520 118.700 0.009 0.000 2.688 158 N HA -0.114 4.626 4.740 0.000 0.000 0.258 158 N C -2.570 172.949 175.510 0.015 0.000 1.016 158 N CA 1.074 54.129 53.050 0.008 0.000 0.747 158 N CB -1.539 36.951 38.487 0.004 0.000 0.895 158 N HN 0.567 nan 8.380 nan 0.000 0.543 159 P HA 0.206 nan 4.420 nan 0.000 0.276 159 P C 0.471 177.787 177.300 0.027 0.000 1.252 159 P CA -0.182 62.935 63.100 0.029 0.000 0.802 159 P CB 0.892 32.617 31.700 0.041 0.000 1.035 160 D N -0.412 120.008 120.400 0.034 0.000 2.123 160 D HA -0.022 4.618 4.640 0.000 0.000 0.200 160 D C 0.559 176.888 176.300 0.048 0.000 0.976 160 D CA 1.429 55.455 54.000 0.043 0.000 0.831 160 D CB -0.156 40.672 40.800 0.047 0.000 0.974 160 D HN 0.254 nan 8.370 nan 0.000 0.469 161 V N -0.642 119.299 119.914 0.044 0.000 2.577 161 V HA 0.614 4.734 4.120 0.000 0.000 0.303 161 V C -0.859 175.262 176.094 0.045 0.000 1.042 161 V CA -1.033 61.294 62.300 0.045 0.000 0.872 161 V CB 1.972 33.820 31.823 0.041 0.000 0.998 161 V HN -0.211 nan 8.190 nan 0.000 0.423 162 Q N 3.414 123.241 119.800 0.045 0.000 2.333 162 Q HA 0.672 5.012 4.340 0.000 0.000 0.268 162 Q C -1.273 174.743 176.000 0.026 0.000 1.007 162 Q CA -0.423 55.413 55.803 0.055 0.000 0.810 162 Q CB 1.996 30.781 28.738 0.078 0.000 1.264 162 Q HN 0.828 nan 8.270 nan 0.000 0.452 163 V N 4.538 124.459 119.914 0.012 0.000 2.465 163 V HA 0.597 4.717 4.120 0.000 0.000 0.279 163 V C -0.340 175.661 176.094 -0.153 0.000 1.045 163 V CA -0.599 61.680 62.300 -0.034 0.000 0.938 163 V CB 1.468 33.285 31.823 -0.011 0.000 0.986 163 V HN 0.648 nan 8.190 nan 0.000 0.467 164 V N 5.936 125.722 119.914 -0.214 0.000 2.656 164 V HA 0.585 4.705 4.120 0.000 0.000 0.307 164 V C -0.513 175.443 176.094 -0.230 0.000 1.051 164 V CA -0.615 61.411 62.300 -0.456 0.000 0.893 164 V CB 2.096 33.624 31.823 -0.492 0.000 0.999 164 V HN 0.795 nan 8.190 nan 0.000 0.426 165 I N 3.024 123.468 120.570 -0.210 0.000 2.465 165 I HA 0.822 4.992 4.170 0.000 0.000 0.291 165 I C -0.431 175.626 176.117 -0.099 0.000 1.014 165 I CA 0.334 61.638 61.300 0.006 0.000 1.093 165 I CB 1.991 40.141 38.000 0.250 0.000 1.267 165 I HN 0.681 nan 8.210 nan 0.000 0.431 166 S N 4.284 119.934 115.700 -0.083 0.000 2.546 166 S HA 0.325 4.795 4.470 0.000 0.000 0.274 166 S C 0.338 174.920 174.600 -0.029 0.000 1.121 166 S CA -0.417 57.609 58.200 -0.289 0.000 0.887 166 S CB 1.219 64.239 63.200 -0.300 0.000 1.094 166 S HN 0.810 nan 8.310 nan 0.000 0.474 167 D N 3.016 123.414 120.400 -0.003 0.000 2.182 167 D HA 0.059 4.699 4.640 0.000 0.000 0.201 167 D C 1.493 177.769 176.300 -0.040 0.000 0.986 167 D CA 1.621 55.644 54.000 0.038 0.000 0.847 167 D CB -1.228 39.580 40.800 0.014 0.000 0.942 167 D HN 1.064 nan 8.370 nan 0.000 0.467 168 G N 1.379 110.125 108.800 -0.091 0.000 2.629 168 G HA2 -0.349 3.611 3.960 0.000 0.000 0.313 168 G HA3 -0.349 3.611 3.960 0.000 0.000 0.313 168 G C 0.668 175.584 174.900 0.027 0.000 1.217 168 G CA 0.662 45.769 45.100 0.010 0.000 0.994 168 G HN 0.419 nan 8.290 nan 0.000 0.549 169 L N 0.739 122.023 121.223 0.102 0.000 2.693 169 L HA 0.549 4.889 4.340 0.000 0.000 0.235 169 L C 0.915 177.814 176.870 0.048 0.000 1.127 169 L CA 0.814 55.730 54.840 0.126 0.000 0.914 169 L CB 0.843 42.994 42.059 0.153 0.000 1.193 169 L HN 0.425 nan 8.230 nan 0.000 0.502 170 S N -1.417 114.290 115.700 0.012 0.000 2.511 170 S HA 0.190 4.660 4.470 0.000 0.000 0.233 170 S C 0.856 175.428 174.600 -0.046 0.000 1.104 170 S CA -0.430 57.758 58.200 -0.020 0.000 1.129 170 S CB 0.934 64.121 63.200 -0.023 0.000 1.159 170 S HN 0.112 nan 8.310 nan 0.000 0.451 171 T N 3.219 117.727 114.554 -0.077 0.000 2.665 171 T HA -0.144 4.206 4.350 0.000 0.000 0.268 171 T C 1.205 175.808 174.700 -0.162 0.000 1.035 171 T CA 1.986 64.007 62.100 -0.132 0.000 1.151 171 T CB -0.418 68.351 68.868 -0.165 0.000 0.862 171 T HN 0.609 nan 8.240 nan 0.000 0.438 172 D N 1.148 121.468 120.400 -0.133 0.000 2.172 172 D HA -0.112 4.528 4.640 0.000 0.000 0.196 172 D C 2.223 178.472 176.300 -0.085 0.000 0.999 172 D CA 1.292 55.220 54.000 -0.120 0.000 0.856 172 D CB -0.511 40.236 40.800 -0.089 0.000 0.934 172 D HN 0.452 nan 8.370 nan 0.000 0.453 173 A N 0.378 123.162 122.820 -0.061 0.000 1.972 173 A HA -0.157 4.163 4.320 0.000 0.000 0.219 173 A C 2.104 179.699 177.584 0.020 0.000 1.169 173 A CA 0.930 52.955 52.037 -0.020 0.000 0.635 173 A CB -0.298 18.696 19.000 -0.010 0.000 0.810 173 A HN 0.159 nan 8.150 nan 0.000 0.446 174 I N 0.175 120.740 120.570 -0.009 0.000 2.296 174 I HA -0.127 4.043 4.170 0.000 0.000 0.242 174 I C 2.790 178.922 176.117 0.025 0.000 1.087 174 I CA 2.094 63.423 61.300 0.047 0.000 1.393 174 I CB -2.035 35.963 38.000 -0.003 0.000 1.093 174 I HN 0.499 nan 8.210 nan 0.000 0.421 175 T N -0.247 114.170 114.554 -0.229 0.000 2.821 175 T HA -0.042 4.308 4.350 0.000 0.000 0.267 175 T C 1.952 176.654 174.700 0.004 0.000 1.046 175 T CA 1.114 63.007 62.100 -0.345 0.000 1.139 175 T CB -0.960 67.511 68.868 -0.662 0.000 0.871 175 T HN 0.099 nan 8.240 nan 0.000 0.454 176 V N 2.601 122.514 119.914 -0.001 0.000 2.453 176 V HA -0.056 4.064 4.120 0.000 0.000 0.247 176 V C 2.437 178.599 176.094 0.113 0.000 1.048 176 V CA 1.524 63.856 62.300 0.053 0.000 1.049 176 V CB -0.644 31.194 31.823 0.024 0.000 0.672 176 V HN 0.509 nan 8.190 nan 0.000 0.457 177 N N -1.263 117.515 118.700 0.131 0.000 2.424 177 N HA -0.029 4.711 4.740 0.000 0.000 0.178 177 N C 1.554 177.167 175.510 0.172 0.000 1.060 177 N CA 0.472 53.603 53.050 0.135 0.000 0.901 177 N CB -0.045 38.512 38.487 0.117 0.000 0.979 177 N HN 0.572 nan 8.380 nan 0.000 0.451 178 Y N 2.647 123.029 120.300 0.137 0.000 2.034 178 Y HA -0.267 4.283 4.550 0.000 0.000 0.269 178 Y C 2.427 178.393 175.900 0.111 0.000 1.125 178 Y CA 2.017 60.220 58.100 0.172 0.000 1.097 178 Y CB -0.424 38.243 38.460 0.345 0.000 0.978 178 Y HN -0.067 nan 8.280 nan 0.000 0.480 179 E N 0.568 120.885 120.200 0.196 0.000 2.333 179 E HA -0.242 4.108 4.350 0.000 0.000 0.200 179 E C 1.864 178.436 176.600 -0.047 0.000 1.010 179 E CA 1.685 58.108 56.400 0.040 0.000 0.841 179 E CB -0.283 29.496 29.700 0.131 0.000 0.757 179 E HN 0.730 nan 8.360 nan 0.000 0.508 180 E N -0.916 119.270 120.200 -0.023 0.000 2.201 180 E HA 0.044 4.394 4.350 0.000 0.000 0.193 180 E C 2.025 178.595 176.600 -0.050 0.000 0.957 180 E CA 0.470 56.858 56.400 -0.020 0.000 0.858 180 E CB -0.021 29.689 29.700 0.018 0.000 0.816 180 E HN 0.437 nan 8.360 nan 0.000 0.475 181 I N 0.619 121.148 120.570 -0.068 0.000 2.494 181 I HA -0.118 4.052 4.170 0.000 0.000 0.250 181 I C 2.058 178.098 176.117 -0.127 0.000 1.112 181 I CA 0.305 61.562 61.300 -0.071 0.000 1.438 181 I CB 0.142 38.123 38.000 -0.031 0.000 1.111 181 I HN 0.187 nan 8.210 nan 0.000 0.431 182 L N 1.996 123.065 121.223 -0.255 0.000 2.005 182 L HA 0.002 4.342 4.340 0.000 0.000 0.207 182 L C -0.400 176.350 176.870 -0.200 0.000 1.072 182 L CA 2.284 56.940 54.840 -0.307 0.000 0.744 182 L CB -2.383 39.250 42.059 -0.709 0.000 0.895 182 L HN 0.132 nan 8.230 nan 0.000 0.433 183 P HA -0.067 nan 4.420 nan 0.000 0.215 183 P C -1.446 175.812 177.300 -0.070 0.000 1.157 183 P CA 1.582 64.616 63.100 -0.109 0.000 0.863 183 P CB -1.190 30.454 31.700 -0.092 0.000 0.787 184 P HA -0.110 nan 4.420 nan 0.000 0.223 184 P C 1.623 178.900 177.300 -0.038 0.000 1.151 184 P CA 0.863 63.937 63.100 -0.043 0.000 0.787 184 P CB -0.264 31.414 31.700 -0.038 0.000 0.788 185 L N -0.209 120.985 121.223 -0.048 0.000 1.988 185 L HA -0.073 4.267 4.340 0.000 0.000 0.207 185 L C 2.313 179.167 176.870 -0.026 0.000 1.071 185 L CA 2.134 56.953 54.840 -0.036 0.000 0.744 185 L CB -1.480 40.553 42.059 -0.043 0.000 0.893 185 L HN -0.183 nan 8.230 nan 0.000 0.433 186 M N -0.730 118.851 119.600 -0.032 0.000 2.374 186 M HA -0.042 4.438 4.480 0.000 0.000 0.264 186 M C 2.271 178.563 176.300 -0.012 0.000 1.067 186 M CA 1.387 56.677 55.300 -0.017 0.000 1.103 186 M CB -1.564 31.026 32.600 -0.017 0.000 1.402 186 M HN 0.452 nan 8.290 nan 0.000 0.444 187 A N 0.701 123.510 122.820 -0.019 0.000 1.897 187 A HA 0.109 4.429 4.320 0.000 0.000 0.215 187 A C 2.467 180.046 177.584 -0.009 0.000 1.181 187 A CA 1.661 53.690 52.037 -0.014 0.000 0.620 187 A CB -1.301 17.688 19.000 -0.018 0.000 0.821 187 A HN 0.472 nan 8.150 nan 0.000 0.443 188 G N 0.116 108.910 108.800 -0.011 0.000 2.421 188 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 188 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 188 G C 1.553 176.452 174.900 -0.002 0.000 1.171 188 G CA 1.087 46.183 45.100 -0.007 0.000 0.775 188 G HN 0.416 nan 8.290 nan 0.000 0.543 189 L N -0.220 121.003 121.223 0.000 0.000 2.079 189 L HA -0.058 4.282 4.340 0.000 0.000 0.210 189 L C 2.978 179.853 176.870 0.009 0.000 1.081 189 L CA 1.119 55.964 54.840 0.007 0.000 0.752 189 L CB -0.261 41.804 42.059 0.010 0.000 0.896 189 L HN 0.090 nan 8.230 nan 0.000 0.433 190 K N 0.114 120.517 120.400 0.006 0.000 2.137 190 K HA -0.016 4.304 4.320 0.000 0.000 0.202 190 K C 0.742 177.344 176.600 0.004 0.000 1.052 190 K CA 0.532 56.823 56.287 0.007 0.000 0.961 190 K CB 0.043 32.546 32.500 0.006 0.000 0.741 190 K HN 0.289 nan 8.250 nan 0.000 0.452 191 Q N 0.185 119.986 119.800 0.001 0.000 2.300 191 Q HA 0.193 4.533 4.340 0.000 0.000 0.262 191 Q C -0.093 175.907 176.000 0.001 0.000 1.109 191 Q CA 0.354 56.157 55.803 0.000 0.000 0.905 191 Q CB 0.555 29.292 28.738 -0.002 0.000 1.280 191 Q HN 0.304 nan 8.270 nan 0.000 0.426 192 A N 2.333 125.154 122.820 0.002 0.000 2.826 192 A HA -0.211 4.109 4.320 0.000 0.000 0.274 192 A C 0.630 178.217 177.584 0.005 0.000 1.443 192 A CA 0.900 52.939 52.037 0.003 0.000 0.833 192 A CB -2.002 16.999 19.000 0.002 0.000 1.023 192 A HN 0.799 nan 8.150 nan 0.000 0.600 193 G N -2.078 106.726 108.800 0.007 0.000 3.008 193 G HA2 0.850 4.810 3.960 0.000 0.000 0.181 193 G HA3 0.850 4.810 3.960 0.000 0.000 0.181 193 G C -0.074 174.834 174.900 0.013 0.000 1.309 193 G CA -0.093 45.013 45.100 0.010 0.000 1.009 193 G HN 1.168 nan 8.290 nan 0.000 0.584 194 L N -2.242 118.991 121.223 0.016 0.000 2.539 194 L HA 0.627 4.967 4.340 0.000 0.000 0.251 194 L C 0.246 177.128 176.870 0.021 0.000 1.382 194 L CA -1.158 53.694 54.840 0.019 0.000 1.448 194 L CB 0.432 42.506 42.059 0.025 0.000 1.824 194 L HN 0.389 nan 8.230 nan 0.000 0.544 195 K N 0.890 121.304 120.400 0.024 0.000 2.228 195 K HA 0.448 4.768 4.320 0.000 0.000 0.284 195 K C -1.315 175.302 176.600 0.028 0.000 1.088 195 K CA -0.252 56.049 56.287 0.024 0.000 0.941 195 K CB -0.068 32.446 32.500 0.024 0.000 1.158 195 K HN 0.414 nan 8.250 nan 0.000 0.438 196 V N 4.131 124.061 119.914 0.028 0.000 2.432 196 V HA 0.225 4.345 4.120 0.000 0.000 0.271 196 V C 1.231 177.350 176.094 0.041 0.000 1.046 196 V CA -0.716 61.604 62.300 0.032 0.000 0.945 196 V CB 1.010 32.849 31.823 0.027 0.000 0.992 196 V HN 0.890 nan 8.190 nan 0.000 0.471 197 G N 3.539 112.370 108.800 0.052 0.000 2.716 197 G HA2 0.262 4.222 3.960 0.000 0.000 0.251 197 G HA3 0.262 4.222 3.960 0.000 0.000 0.251 197 G C 0.100 175.052 174.900 0.087 0.000 1.224 197 G CA -0.272 44.871 45.100 0.072 0.000 0.891 197 G HN 0.641 nan 8.290 nan 0.000 0.561 198 T N 3.133 117.757 114.554 0.116 0.000 2.727 198 T HA 0.403 4.753 4.350 0.000 0.000 0.298 198 T C -2.080 172.762 174.700 0.237 0.000 0.942 198 T CA -0.653 61.529 62.100 0.136 0.000 0.997 198 T CB 1.436 70.368 68.868 0.107 0.000 0.917 198 T HN 0.351 nan 8.240 nan 0.000 0.487 199 P HA 0.365 nan 4.420 nan 0.000 0.276 199 P C -0.897 176.569 177.300 0.277 0.000 1.230 199 P CA -0.381 62.819 63.100 0.168 0.000 0.776 199 P CB 0.419 32.179 31.700 0.100 0.000 0.888 200 F N 0.901 120.913 119.950 0.104 0.000 2.692 200 F HA 0.706 5.233 4.527 -0.000 0.000 0.320 200 F C -1.754 174.154 175.800 0.180 0.000 1.123 200 F CA -1.720 56.354 58.000 0.124 0.000 0.961 200 F CB 1.216 40.264 39.000 0.080 0.000 1.383 200 F HN 0.154 nan 8.300 nan 0.000 0.483 201 F N 2.240 122.306 119.950 0.194 0.000 2.444 201 F HA 0.727 5.254 4.527 -0.000 0.000 0.342 201 F C -1.347 174.550 175.800 0.163 0.000 1.121 201 F CA -0.972 57.074 58.000 0.077 0.000 0.997 201 F CB 1.538 40.578 39.000 0.068 0.000 1.130 201 F HN 0.406 nan 8.300 nan 0.000 0.454 202 V N 7.120 126.651 119.914 -0.638 0.000 2.350 202 V HA 0.395 4.515 4.120 0.000 0.000 0.276 202 V C 0.145 175.654 176.094 -0.975 0.000 1.028 202 V CA -0.795 61.210 62.300 -0.492 0.000 0.860 202 V CB 1.052 32.769 31.823 -0.176 0.000 0.990 202 V HN 0.735 nan 8.190 nan 0.000 0.453 203 R N 3.506 123.603 120.500 -0.672 0.000 2.490 203 R HA 0.287 4.627 4.340 0.000 0.000 0.280 203 R C -0.550 175.534 176.300 -0.361 0.000 1.077 203 R CA -0.080 55.666 56.100 -0.590 0.000 1.065 203 R CB 0.098 30.175 30.300 -0.373 0.000 1.003 203 R HN 0.661 nan 8.270 nan 0.000 0.470 204 Y N -0.825 119.318 120.300 -0.261 0.000 3.477 204 Y HA -0.183 4.367 4.550 -0.000 0.000 0.216 204 Y C 0.271 176.166 175.900 -0.007 0.000 1.296 204 Y CA 0.874 58.806 58.100 -0.280 0.000 1.535 204 Y CB -2.049 36.378 38.460 -0.056 0.000 1.482 204 Y HN 0.772 nan 8.280 nan 0.000 0.597 205 G N 0.927 109.744 108.800 0.027 0.000 2.367 205 G HA2 0.704 4.664 3.960 0.000 0.000 0.314 205 G HA3 0.704 4.664 3.960 0.000 0.000 0.314 205 G C -0.096 174.923 174.900 0.198 0.000 1.130 205 G CA -0.976 44.173 45.100 0.082 0.000 0.864 205 G HN 0.084 nan 8.290 nan 0.000 0.486 206 R N 1.635 122.214 120.500 0.132 0.000 2.732 206 R HA 0.312 4.652 4.340 0.000 0.000 0.278 206 R C 1.180 177.454 176.300 -0.044 0.000 0.976 206 R CA -0.891 55.237 56.100 0.046 0.000 0.963 206 R CB 1.793 32.090 30.300 -0.006 0.000 1.150 206 R HN 0.310 nan 8.270 nan 0.000 0.478 207 V N 2.353 122.185 119.914 -0.136 0.000 2.324 207 V HA -0.292 3.828 4.120 0.000 0.000 0.250 207 V C 2.001 178.019 176.094 -0.127 0.000 1.060 207 V CA 1.909 64.073 62.300 -0.227 0.000 1.042 207 V CB -0.376 31.136 31.823 -0.518 0.000 0.650 207 V HN 0.679 nan 8.190 nan 0.000 0.450 208 K N -0.552 119.792 120.400 -0.093 0.000 2.362 208 K HA -0.039 4.281 4.320 0.000 0.000 0.200 208 K C 2.002 178.590 176.600 -0.020 0.000 1.046 208 K CA 1.014 57.272 56.287 -0.049 0.000 0.952 208 K CB -0.275 32.200 32.500 -0.041 0.000 0.753 208 K HN 0.436 nan 8.250 nan 0.000 0.466 209 I N 2.299 122.861 120.570 -0.014 0.000 2.530 209 I HA -0.288 3.882 4.170 0.000 0.000 0.257 209 I C 2.278 178.408 176.117 0.021 0.000 1.179 209 I CA 1.345 62.651 61.300 0.011 0.000 1.440 209 I CB -0.059 37.955 38.000 0.023 0.000 1.087 209 I HN 0.266 nan 8.210 nan 0.000 0.440 210 E N -0.206 120.000 120.200 0.010 0.000 2.338 210 E HA -0.238 4.112 4.350 0.000 0.000 0.197 210 E C 1.153 177.769 176.600 0.027 0.000 1.007 210 E CA 1.111 57.525 56.400 0.023 0.000 0.849 210 E CB -0.187 29.524 29.700 0.019 0.000 0.774 210 E HN 0.472 nan 8.360 nan 0.000 0.506 211 D N 1.055 121.465 120.400 0.017 0.000 2.162 211 D HA -0.145 4.495 4.640 0.000 0.000 0.203 211 D C 1.888 178.196 176.300 0.014 0.000 0.967 211 D CA 0.869 54.876 54.000 0.012 0.000 0.840 211 D CB -0.171 40.633 40.800 0.006 0.000 0.972 211 D HN 0.336 nan 8.370 nan 0.000 0.482 212 Q N 0.261 120.073 119.800 0.020 0.000 2.046 212 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 212 Q C 2.314 178.334 176.000 0.034 0.000 0.975 212 Q CA 0.746 56.562 55.803 0.022 0.000 0.836 212 Q CB 0.005 28.757 28.738 0.024 0.000 0.896 212 Q HN 0.240 nan 8.270 nan 0.000 0.428 213 I N 0.329 120.936 120.570 0.061 0.000 2.208 213 I HA -0.256 3.914 4.170 0.000 0.000 0.245 213 I C 2.312 178.472 176.117 0.072 0.000 1.097 213 I CA 1.184 62.545 61.300 0.102 0.000 1.363 213 I CB -0.751 37.357 38.000 0.179 0.000 1.051 213 I HN 0.387 nan 8.210 nan 0.000 0.413 214 G N 0.359 109.186 108.800 0.044 0.000 2.469 214 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 214 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 214 G C 1.557 176.458 174.900 0.001 0.000 1.150 214 G CA 0.833 45.941 45.100 0.015 0.000 0.763 214 G HN 0.450 nan 8.290 nan 0.000 0.561 215 E N -0.320 119.881 120.200 0.002 0.000 2.086 215 E HA 0.057 4.407 4.350 0.000 0.000 0.190 215 E C 2.537 179.134 176.600 -0.004 0.000 0.975 215 E CA 0.186 56.581 56.400 -0.007 0.000 0.813 215 E CB -0.018 29.679 29.700 -0.006 0.000 0.768 215 E HN 0.450 nan 8.360 nan 0.000 0.457 216 I N 0.952 121.523 120.570 0.002 0.000 2.286 216 I HA -0.244 3.926 4.170 0.000 0.000 0.248 216 I C 2.036 178.149 176.117 -0.005 0.000 1.115 216 I CA 1.120 62.417 61.300 -0.005 0.000 1.392 216 I CB 0.106 38.100 38.000 -0.009 0.000 1.065 216 I HN 0.070 nan 8.210 nan 0.000 0.418 217 L N -0.259 120.968 121.223 0.007 0.000 2.585 217 L HA 0.271 4.611 4.340 0.000 0.000 0.226 217 L C 1.294 178.168 176.870 0.007 0.000 1.113 217 L CA 0.271 55.118 54.840 0.012 0.000 0.876 217 L CB -0.225 41.859 42.059 0.042 0.000 1.072 217 L HN 0.400 nan 8.230 nan 0.000 0.468 218 G N 1.552 110.350 108.800 -0.004 0.000 2.323 218 G HA2 -0.264 3.696 3.960 0.000 0.000 0.292 218 G HA3 -0.264 3.696 3.960 0.000 0.000 0.292 218 G C 0.290 175.177 174.900 -0.022 0.000 1.040 218 G CA 0.287 45.376 45.100 -0.017 0.000 0.942 218 G HN 0.473 nan 8.290 nan 0.000 0.506 219 A N -0.605 122.204 122.820 -0.018 0.000 2.366 219 A HA 0.742 5.062 4.320 0.000 0.000 0.272 219 A C 1.348 178.891 177.584 -0.068 0.000 1.135 219 A CA 0.273 52.301 52.037 -0.015 0.000 0.804 219 A CB 0.625 19.635 19.000 0.017 0.000 1.064 219 A HN 0.221 nan 8.150 nan 0.000 0.499 220 K N 1.009 121.372 120.400 -0.062 0.000 2.097 220 K HA 0.054 4.374 4.320 0.000 0.000 0.205 220 K C 0.220 176.740 176.600 -0.134 0.000 1.050 220 K CA 1.096 57.299 56.287 -0.139 0.000 0.938 220 K CB -0.132 32.373 32.500 0.008 0.000 0.718 220 K HN 0.469 nan 8.250 nan 0.000 0.442 221 V N 0.627 120.544 119.914 0.005 0.000 2.709 221 V HA 0.324 4.444 4.120 0.000 0.000 0.308 221 V C -0.970 175.146 176.094 0.037 0.000 1.062 221 V CA -1.068 61.266 62.300 0.056 0.000 0.901 221 V CB 2.414 34.308 31.823 0.118 0.000 1.003 221 V HN -0.291 nan 8.190 nan 0.000 0.425 222 V N 5.883 125.820 119.914 0.038 0.000 2.384 222 V HA 0.509 4.630 4.120 0.000 0.000 0.287 222 V C -0.221 175.899 176.094 0.044 0.000 1.020 222 V CA -0.368 61.954 62.300 0.037 0.000 0.850 222 V CB 1.637 33.480 31.823 0.033 0.000 0.987 222 V HN 0.668 nan 8.190 nan 0.000 0.436 223 I N 6.034 126.623 120.570 0.031 0.000 2.321 223 I HA 0.402 4.572 4.170 0.000 0.000 0.291 223 I C -0.643 175.484 176.117 0.016 0.000 0.998 223 I CA -0.548 60.770 61.300 0.031 0.000 1.227 223 I CB 1.574 39.587 38.000 0.022 0.000 1.368 223 I HN 0.400 nan 8.210 nan 0.000 0.466 224 L N 8.561 129.814 121.223 0.050 0.000 2.325 224 L HA 0.563 4.903 4.340 0.000 0.000 0.281 224 L C -1.022 175.899 176.870 0.086 0.000 1.004 224 L CA -0.224 54.643 54.840 0.045 0.000 0.823 224 L CB 1.260 43.357 42.059 0.063 0.000 1.236 224 L HN 0.415 nan 8.230 nan 0.000 0.415 225 L N 6.146 127.405 121.223 0.059 0.000 2.295 225 L HA 0.813 5.153 4.340 0.000 0.000 0.285 225 L C -0.541 176.387 176.870 0.097 0.000 1.035 225 L CA -0.874 54.020 54.840 0.090 0.000 0.806 225 L CB 1.668 43.781 42.059 0.091 0.000 1.214 225 L HN 0.507 nan 8.230 nan 0.000 0.426 226 V N 1.599 121.588 119.914 0.124 0.000 3.000 226 V HA 0.633 4.753 4.120 0.000 0.000 0.300 226 V C -0.089 176.072 176.094 0.111 0.000 1.251 226 V CA -0.337 62.027 62.300 0.107 0.000 0.972 226 V CB 2.305 34.193 31.823 0.108 0.000 1.065 226 V HN 0.794 nan 8.190 nan 0.000 0.431 227 G N 4.121 112.967 108.800 0.076 0.000 2.354 227 G HA2 0.427 4.387 3.960 0.000 0.000 0.266 227 G HA3 0.427 4.387 3.960 0.000 0.000 0.266 227 G C -0.145 174.802 174.900 0.077 0.000 1.242 227 G CA -0.165 44.970 45.100 0.057 0.000 0.923 227 G HN 0.868 nan 8.290 nan 0.000 0.476 228 E N 1.851 122.095 120.200 0.073 0.000 2.392 228 E HA 0.167 4.517 4.350 0.000 0.000 0.256 228 E C 0.713 177.344 176.600 0.052 0.000 1.145 228 E CA -0.718 55.730 56.400 0.080 0.000 0.929 228 E CB 0.895 30.639 29.700 0.072 0.000 0.998 228 E HN 0.624 nan 8.360 nan 0.000 0.442 229 R N 1.382 121.917 120.500 0.058 0.000 2.640 229 R HA 0.096 4.436 4.340 0.000 0.000 0.270 229 R C -2.527 173.785 176.300 0.021 0.000 1.024 229 R CA -1.168 54.960 56.100 0.047 0.000 1.085 229 R CB -0.712 29.618 30.300 0.050 0.000 0.963 229 R HN 0.178 nan 8.270 nan 0.000 0.426 230 P HA 0.157 nan 4.420 nan 0.000 0.271 230 P C -0.070 177.225 177.300 -0.009 0.000 1.216 230 P CA -0.039 63.053 63.100 -0.013 0.000 0.771 230 P CB 0.883 32.574 31.700 -0.015 0.000 0.864 231 G N 1.545 110.329 108.800 -0.027 0.000 2.616 231 G HA2 0.149 4.109 3.960 0.000 0.000 0.268 231 G HA3 0.149 4.109 3.960 0.000 0.000 0.268 231 G C 0.769 175.651 174.900 -0.030 0.000 1.213 231 G CA -0.504 44.583 45.100 -0.022 0.000 0.926 231 G HN 0.515 nan 8.290 nan 0.000 0.523 232 L N 0.408 121.603 121.223 -0.047 0.000 2.017 232 L HA 0.130 4.470 4.340 0.000 0.000 0.208 232 L C 2.314 179.131 176.870 -0.088 0.000 1.073 232 L CA 2.706 57.492 54.840 -0.090 0.000 0.745 232 L CB -0.454 41.471 42.059 -0.223 0.000 0.894 232 L HN 0.556 nan 8.230 nan 0.000 0.432 233 G N -1.588 107.169 108.800 -0.071 0.000 3.575 233 G HA2 0.330 4.290 3.960 0.000 0.000 0.273 233 G HA3 0.330 4.290 3.960 0.000 0.000 0.273 233 G C -0.430 174.450 174.900 -0.033 0.000 1.053 233 G CA 0.466 45.535 45.100 -0.051 0.000 0.803 233 G HN 0.451 nan 8.290 nan 0.000 0.528 234 Q N -1.403 118.370 119.800 -0.044 0.000 2.327 234 Q HA 0.593 4.933 4.340 0.000 0.000 0.265 234 Q C -0.840 175.110 176.000 -0.083 0.000 0.993 234 Q CA -0.546 55.222 55.803 -0.058 0.000 0.885 234 Q CB 1.382 30.085 28.738 -0.059 0.000 1.379 234 Q HN -0.147 nan 8.270 nan 0.000 0.408 235 S N 2.241 117.886 115.700 -0.091 0.000 2.819 235 S HA 0.151 4.621 4.470 0.000 0.000 0.249 235 S C 0.024 174.554 174.600 -0.115 0.000 1.030 235 S CA -0.136 58.008 58.200 -0.092 0.000 1.052 235 S CB 0.328 63.488 63.200 -0.067 0.000 1.017 235 S HN 0.715 nan 8.310 nan 0.000 0.576 236 E N 1.239 121.340 120.200 -0.165 0.000 2.489 236 E HA 0.120 4.470 4.350 0.000 0.000 0.193 236 E C 0.209 176.668 176.600 -0.236 0.000 1.057 236 E CA -0.032 56.279 56.400 -0.148 0.000 0.866 236 E CB 0.267 29.937 29.700 -0.050 0.000 0.916 236 E HN 0.103 nan 8.360 nan 0.000 0.500 237 S N 1.519 116.994 115.700 -0.375 0.000 2.466 237 S HA 0.128 4.598 4.470 0.000 0.000 0.286 237 S C -0.416 174.145 174.600 -0.065 0.000 1.221 237 S CA -0.353 57.656 58.200 -0.319 0.000 1.091 237 S CB -0.064 62.969 63.200 -0.278 0.000 0.956 237 S HN 0.098 nan 8.310 nan 0.000 0.501 238 L N 5.589 126.825 121.223 0.022 0.000 2.334 238 L HA 0.687 5.027 4.340 0.000 0.000 0.275 238 L C -0.073 176.834 176.870 0.060 0.000 1.036 238 L CA 0.190 55.065 54.840 0.057 0.000 0.807 238 L CB 1.948 44.053 42.059 0.076 0.000 1.231 238 L HN 0.685 nan 8.230 nan 0.000 0.438 239 S N 2.213 117.951 115.700 0.064 0.000 2.709 239 S HA 0.634 5.104 4.470 0.000 0.000 0.302 239 S C -0.986 173.611 174.600 -0.005 0.000 1.127 239 S CA -0.834 57.364 58.200 -0.005 0.000 0.905 239 S CB 1.458 64.597 63.200 -0.102 0.000 1.151 239 S HN 0.828 nan 8.310 nan 0.000 0.510 240 C N 1.672 120.893 119.300 -0.131 0.000 2.369 240 C HA 0.762 5.222 4.460 0.000 0.000 0.322 240 C C -1.736 173.112 174.990 -0.238 0.000 1.258 240 C CA -0.566 58.406 59.018 -0.078 0.000 1.487 240 C CB -1.072 26.637 27.740 -0.051 0.000 2.165 240 C HN 0.761 nan 8.230 nan 0.000 0.483 241 Y N 4.326 124.636 120.300 0.017 0.000 2.334 241 Y HA 0.644 5.194 4.550 -0.000 0.000 0.336 241 Y C 0.512 176.422 175.900 0.017 0.000 0.960 241 Y CA -0.167 57.944 58.100 0.018 0.000 1.164 241 Y CB 1.548 40.019 38.460 0.017 0.000 1.155 241 Y HN 0.956 nan 8.280 nan 0.000 0.478 242 A N 2.808 125.706 122.820 0.130 0.000 2.386 242 A HA 0.863 5.183 4.320 0.000 0.000 0.311 242 A C -1.640 176.006 177.584 0.102 0.000 1.068 242 A CA -0.832 51.262 52.037 0.095 0.000 0.743 242 A CB 1.773 20.808 19.000 0.059 0.000 1.258 242 A HN 0.596 nan 8.150 nan 0.000 0.429 243 V N 2.475 122.448 119.914 0.099 0.000 2.808 243 V HA 0.549 4.669 4.120 0.000 0.000 0.308 243 V C -1.695 174.474 176.094 0.124 0.000 1.099 243 V CA -0.630 61.735 62.300 0.108 0.000 0.920 243 V CB 1.799 33.673 31.823 0.084 0.000 1.014 243 V HN 1.004 nan 8.190 nan 0.000 0.425 244 Y N 5.082 125.399 120.300 0.029 0.000 2.393 244 Y HA 0.429 4.979 4.550 0.000 0.000 0.338 244 Y C 1.109 177.024 175.900 0.024 0.000 1.029 244 Y CA 0.976 59.091 58.100 0.025 0.000 1.239 244 Y CB 1.045 39.517 38.460 0.020 0.000 1.170 244 Y HN 0.940 nan 8.280 nan 0.000 0.515 245 S N 6.052 121.401 115.700 -0.585 0.000 3.447 245 S HA -0.142 4.328 4.470 0.000 0.000 0.371 245 S C -2.510 171.974 174.600 -0.193 0.000 0.951 245 S CA 0.181 58.080 58.200 -0.501 0.000 1.269 245 S CB -1.373 61.345 63.200 -0.803 0.000 0.919 245 S HN 0.668 nan 8.310 nan 0.000 0.516 246 P HA 0.442 nan 4.420 nan 0.000 0.275 246 P C -0.130 177.152 177.300 -0.031 0.000 1.227 246 P CA -0.234 62.847 63.100 -0.033 0.000 0.781 246 P CB 0.703 32.398 31.700 -0.008 0.000 0.906 247 R N 2.387 122.879 120.500 -0.013 0.000 2.513 247 R HA 0.411 4.751 4.340 0.000 0.000 0.301 247 R C 1.516 177.816 176.300 -0.001 0.000 0.968 247 R CA -0.470 55.624 56.100 -0.009 0.000 0.872 247 R CB 0.822 31.117 30.300 -0.008 0.000 1.177 247 R HN 0.354 nan 8.270 nan 0.000 0.444 248 M N 1.680 121.279 119.600 -0.001 0.000 2.149 248 M HA -0.125 4.355 4.480 0.000 0.000 0.261 248 M C 1.262 177.563 176.300 0.001 0.000 1.064 248 M CA 2.322 57.622 55.300 0.001 0.000 1.102 248 M CB 0.022 32.622 32.600 0.000 0.000 1.369 248 M HN 0.708 nan 8.290 nan 0.000 0.408 249 A N -0.906 121.914 122.820 0.001 0.000 2.379 249 A HA 0.127 4.447 4.320 0.000 0.000 0.236 249 A C 1.505 179.092 177.584 0.005 0.000 1.272 249 A CA 0.906 52.944 52.037 0.002 0.000 0.886 249 A CB -0.515 18.486 19.000 0.001 0.000 0.962 249 A HN 0.571 nan 8.150 nan 0.000 0.504 250 T N -6.247 108.311 114.554 0.007 0.000 3.265 250 T HA 0.086 4.436 4.350 0.000 0.000 0.263 250 T C 0.579 175.288 174.700 0.015 0.000 0.862 250 T CA 0.528 62.634 62.100 0.011 0.000 0.900 250 T CB -0.413 68.462 68.868 0.012 0.000 1.260 250 T HN 0.018 nan 8.240 nan 0.000 0.547 251 T N 3.883 118.447 114.554 0.015 0.000 2.902 251 T HA 0.499 4.849 4.350 0.000 0.000 0.301 251 T C 0.352 175.064 174.700 0.020 0.000 1.012 251 T CA 0.122 62.235 62.100 0.022 0.000 1.151 251 T CB 0.767 69.647 68.868 0.020 0.000 0.946 251 T HN 0.652 nan 8.240 nan 0.000 0.542 252 V N 1.446 121.376 119.914 0.026 0.000 3.019 252 V HA 0.610 4.730 4.120 0.000 0.000 0.317 252 V C 1.358 177.471 176.094 0.032 0.000 1.094 252 V CA -0.938 61.377 62.300 0.024 0.000 1.000 252 V CB 1.751 33.588 31.823 0.022 0.000 1.060 252 V HN 0.601 nan 8.190 nan 0.000 0.443 253 E N 2.091 122.309 120.200 0.030 0.000 2.097 253 E HA -0.135 4.215 4.350 0.000 0.000 0.196 253 E C 2.003 178.640 176.600 0.061 0.000 1.000 253 E CA 2.397 58.823 56.400 0.043 0.000 0.804 253 E CB -0.677 29.044 29.700 0.036 0.000 0.740 253 E HN 1.008 nan 8.360 nan 0.000 0.454 254 A N 0.705 123.554 122.820 0.049 0.000 2.076 254 A HA -0.192 4.128 4.320 0.000 0.000 0.220 254 A C 1.505 179.121 177.584 0.053 0.000 1.160 254 A CA 1.787 53.853 52.037 0.048 0.000 0.653 254 A CB -0.504 18.518 19.000 0.036 0.000 0.801 254 A HN 0.199 nan 8.150 nan 0.000 0.455 255 D N -0.231 120.203 120.400 0.056 0.000 2.348 255 D HA -0.017 4.623 4.640 0.000 0.000 0.216 255 D C 0.752 177.099 176.300 0.079 0.000 0.970 255 D CA 0.503 54.542 54.000 0.064 0.000 0.889 255 D CB -0.043 40.797 40.800 0.065 0.000 0.912 255 D HN 0.507 nan 8.370 nan 0.000 0.524 256 R N 0.088 120.641 120.500 0.089 0.000 2.500 256 R HA 0.436 4.776 4.340 0.000 0.000 0.277 256 R C -0.056 176.298 176.300 0.089 0.000 1.026 256 R CA -0.202 55.966 56.100 0.113 0.000 1.058 256 R CB 1.009 31.413 30.300 0.174 0.000 1.078 256 R HN -0.190 nan 8.270 nan 0.000 0.509 257 T N 1.330 115.926 114.554 0.070 0.000 2.771 257 T HA 0.185 4.535 4.350 0.000 0.000 0.281 257 T C -0.671 174.003 174.700 -0.043 0.000 0.982 257 T CA -0.441 61.670 62.100 0.019 0.000 0.978 257 T CB 0.861 69.737 68.868 0.013 0.000 0.930 257 T HN 0.580 nan 8.240 nan 0.000 0.447 258 C N 6.482 125.717 119.300 -0.109 0.000 2.303 258 C HA 0.698 5.158 4.460 0.000 0.000 0.326 258 C C -0.531 174.326 174.990 -0.222 0.000 1.285 258 C CA -0.931 57.903 59.018 -0.308 0.000 1.675 258 C CB -1.150 26.378 27.740 -0.352 0.000 2.289 258 C HN 0.766 nan 8.230 nan 0.000 0.512 259 I N 7.103 127.526 120.570 -0.246 0.000 2.382 259 I HA 0.328 4.498 4.170 0.000 0.000 0.285 259 I C 0.557 176.584 176.117 -0.151 0.000 1.007 259 I CA 0.320 61.532 61.300 -0.147 0.000 1.142 259 I CB 1.253 39.200 38.000 -0.089 0.000 1.289 259 I HN 0.899 nan 8.210 nan 0.000 0.453 260 S N 4.112 119.750 115.700 -0.102 0.000 2.739 260 S HA 0.503 4.973 4.470 0.000 0.000 0.306 260 S C 0.107 174.714 174.600 0.010 0.000 1.115 260 S CA -0.631 57.532 58.200 -0.063 0.000 0.985 260 S CB 1.384 64.553 63.200 -0.052 0.000 1.133 260 S HN 0.667 nan 8.310 nan 0.000 0.541 261 N N -0.501 118.235 118.700 0.060 0.000 2.714 261 N HA -0.145 4.595 4.740 0.000 0.000 0.253 261 N C -1.175 174.462 175.510 0.211 0.000 1.024 261 N CA 0.720 53.867 53.050 0.161 0.000 0.726 261 N CB -1.595 36.972 38.487 0.134 0.000 0.908 261 N HN 0.644 nan 8.380 nan 0.000 0.542 262 I N 1.062 121.741 120.570 0.181 0.000 2.352 262 I HA 0.376 4.546 4.170 0.000 0.000 0.290 262 I C 0.729 177.018 176.117 0.288 0.000 1.036 262 I CA -0.077 61.311 61.300 0.147 0.000 1.336 262 I CB 0.403 38.448 38.000 0.075 0.000 1.407 262 I HN 0.461 nan 8.210 nan 0.000 0.497 263 H N 2.570 121.644 119.070 0.008 0.000 2.872 263 H HA 0.065 4.621 4.556 0.000 0.000 0.252 263 H C -0.372 174.961 175.328 0.008 0.000 1.426 263 H CA -0.794 55.261 56.048 0.012 0.000 1.159 263 H CB 0.112 29.881 29.762 0.013 0.000 1.780 263 H HN 0.224 nan 8.280 nan 0.000 0.439 264 Q N 0.455 120.239 119.800 -0.026 0.000 2.291 264 Q HA 0.172 4.512 4.340 0.000 0.000 0.205 264 Q C 1.914 177.801 176.000 -0.189 0.000 0.970 264 Q CA 2.050 57.806 55.803 -0.078 0.000 0.876 264 Q CB -0.286 28.459 28.738 0.012 0.000 0.935 264 Q HN 0.746 nan 8.270 nan 0.000 0.455 265 G N -1.616 106.959 108.800 -0.375 0.000 3.042 265 G HA2 0.346 4.306 3.960 0.000 0.000 0.212 265 G HA3 0.346 4.306 3.960 0.000 0.000 0.212 265 G C 0.544 175.146 174.900 -0.496 0.000 1.166 265 G CA 0.365 45.277 45.100 -0.313 0.000 0.767 265 G HN 0.432 nan 8.290 nan 0.000 0.546 266 G N -0.408 107.933 108.800 -0.766 0.000 3.359 266 G HA2 0.389 4.349 3.960 0.000 0.000 0.187 266 G HA3 0.389 4.349 3.960 0.000 0.000 0.187 266 G C -0.582 174.183 174.900 -0.225 0.000 1.294 266 G CA -0.123 44.731 45.100 -0.409 0.000 0.769 266 G HN 0.037 nan 8.290 nan 0.000 0.733 267 T N 3.558 118.027 114.554 -0.140 0.000 2.727 267 T HA 0.449 4.799 4.350 0.000 0.000 0.295 267 T C -2.476 172.182 174.700 -0.071 0.000 0.915 267 T CA -0.558 61.495 62.100 -0.077 0.000 1.066 267 T CB 1.291 70.137 68.868 -0.037 0.000 0.891 267 T HN 0.034 nan 8.240 nan 0.000 0.516 268 P HA 0.049 nan 4.420 nan 0.000 0.262 268 P C -1.813 175.478 177.300 -0.016 0.000 1.182 268 P CA -1.170 61.905 63.100 -0.041 0.000 0.761 268 P CB 0.197 31.877 31.700 -0.034 0.000 0.795 269 P HA -0.219 nan 4.420 nan 0.000 0.217 269 P C 1.363 178.660 177.300 -0.006 0.000 1.158 269 P CA 1.359 64.466 63.100 0.011 0.000 0.887 269 P CB -0.236 31.479 31.700 0.025 0.000 0.792 270 V N 0.037 119.945 119.914 -0.009 0.000 2.287 270 V HA -0.273 3.847 4.120 0.000 0.000 0.248 270 V C 2.527 178.612 176.094 -0.016 0.000 1.053 270 V CA 2.318 64.609 62.300 -0.015 0.000 1.027 270 V CB -1.362 30.453 31.823 -0.013 0.000 0.646 270 V HN 0.217 nan 8.190 nan 0.000 0.447 271 E N 0.563 120.753 120.200 -0.016 0.000 2.077 271 E HA -0.207 4.143 4.350 0.000 0.000 0.193 271 E C 2.172 178.762 176.600 -0.017 0.000 0.989 271 E CA 1.436 57.826 56.400 -0.017 0.000 0.800 271 E CB -0.339 29.349 29.700 -0.020 0.000 0.746 271 E HN 0.542 nan 8.360 nan 0.000 0.452 272 A N 1.331 124.142 122.820 -0.015 0.000 1.883 272 A HA -0.137 4.183 4.320 0.000 0.000 0.217 272 A C 2.511 180.087 177.584 -0.014 0.000 1.186 272 A CA 2.029 54.058 52.037 -0.013 0.000 0.624 272 A CB -1.180 17.816 19.000 -0.006 0.000 0.822 272 A HN 0.457 nan 8.150 nan 0.000 0.444 273 A N -0.066 122.744 122.820 -0.016 0.000 1.915 273 A HA -0.035 4.285 4.320 0.000 0.000 0.220 273 A C 2.507 180.082 177.584 -0.016 0.000 1.198 273 A CA 2.792 54.818 52.037 -0.020 0.000 0.647 273 A CB -1.157 17.826 19.000 -0.028 0.000 0.825 273 A HN 1.255 nan 8.150 nan 0.000 0.456 274 A N -1.380 121.431 122.820 -0.015 0.000 2.015 274 A HA 0.118 4.438 4.320 0.000 0.000 0.219 274 A C 2.256 179.833 177.584 -0.011 0.000 1.163 274 A CA 1.506 53.535 52.037 -0.013 0.000 0.646 274 A CB -0.761 18.232 19.000 -0.013 0.000 0.806 274 A HN 0.590 nan 8.150 nan 0.000 0.448 275 V N -0.023 119.883 119.914 -0.013 0.000 2.379 275 V HA -0.188 3.932 4.120 0.000 0.000 0.245 275 V C 2.279 178.366 176.094 -0.012 0.000 1.044 275 V CA 2.011 64.303 62.300 -0.013 0.000 1.036 275 V CB -0.355 31.458 31.823 -0.016 0.000 0.664 275 V HN 0.599 nan 8.190 nan 0.000 0.453 276 I N -0.993 119.570 120.570 -0.011 0.000 2.315 276 I HA -0.163 4.007 4.170 0.000 0.000 0.248 276 I C 2.346 178.462 176.117 -0.001 0.000 1.117 276 I CA 1.116 62.412 61.300 -0.007 0.000 1.404 276 I CB -0.366 37.629 38.000 -0.007 0.000 1.071 276 I HN 0.138 nan 8.210 nan 0.000 0.419 277 V N 0.876 120.788 119.914 -0.003 0.000 2.295 277 V HA -0.350 3.770 4.120 0.000 0.000 0.246 277 V C 2.203 178.298 176.094 0.002 0.000 1.049 277 V CA 2.469 64.769 62.300 0.001 0.000 1.024 277 V CB -0.630 31.192 31.823 -0.003 0.000 0.648 277 V HN 0.494 nan 8.190 nan 0.000 0.447 278 D N -0.333 120.066 120.400 -0.002 0.000 2.116 278 D HA -0.239 4.401 4.640 0.000 0.000 0.193 278 D C 2.008 178.307 176.300 -0.002 0.000 0.998 278 D CA 1.661 55.659 54.000 -0.003 0.000 0.836 278 D CB -0.132 40.664 40.800 -0.007 0.000 0.951 278 D HN 0.308 nan 8.370 nan 0.000 0.449 279 L N 0.203 121.425 121.223 -0.001 0.000 2.046 279 L HA 0.002 4.342 4.340 0.000 0.000 0.208 279 L C 2.157 179.034 176.870 0.012 0.000 1.077 279 L CA 1.997 56.838 54.840 0.001 0.000 0.747 279 L CB -0.810 41.249 42.059 -0.000 0.000 0.896 279 L HN 0.114 nan 8.230 nan 0.000 0.432 280 A N -0.373 122.458 122.820 0.019 0.000 1.908 280 A HA -0.257 4.063 4.320 0.000 0.000 0.218 280 A C 2.308 179.911 177.584 0.031 0.000 1.181 280 A CA 2.091 54.149 52.037 0.034 0.000 0.627 280 A CB -0.547 18.473 19.000 0.033 0.000 0.818 280 A HN 0.529 nan 8.150 nan 0.000 0.445 281 K N -0.659 119.751 120.400 0.017 0.000 2.032 281 K HA -0.168 4.152 4.320 0.000 0.000 0.209 281 K C 2.337 178.936 176.600 -0.002 0.000 1.048 281 K CA 1.726 58.019 56.287 0.010 0.000 0.927 281 K CB -0.225 32.277 32.500 0.004 0.000 0.712 281 K HN 0.396 nan 8.250 nan 0.000 0.441 282 R N 0.354 120.849 120.500 -0.009 0.000 2.075 282 R HA -0.002 4.338 4.340 0.000 0.000 0.232 282 R C 2.425 178.695 176.300 -0.050 0.000 1.126 282 R CA 1.320 57.404 56.100 -0.027 0.000 0.963 282 R CB -0.198 30.088 30.300 -0.023 0.000 0.858 282 R HN 0.222 nan 8.270 nan 0.000 0.435 283 M N 0.411 119.993 119.600 -0.031 0.000 2.106 283 M HA -0.224 4.256 4.480 0.000 0.000 0.259 283 M C 2.122 178.338 176.300 -0.140 0.000 1.068 283 M CA 1.745 57.011 55.300 -0.056 0.000 1.100 283 M CB -0.253 32.385 32.600 0.062 0.000 1.351 283 M HN 0.166 nan 8.290 nan 0.000 0.404 284 L N -0.781 120.427 121.223 -0.025 0.000 2.131 284 L HA -0.138 4.202 4.340 0.000 0.000 0.206 284 L C 2.180 179.015 176.870 -0.059 0.000 1.087 284 L CA 1.021 55.866 54.840 0.009 0.000 0.767 284 L CB -0.391 41.713 42.059 0.074 0.000 0.917 284 L HN 0.262 nan 8.230 nan 0.000 0.441 285 E N -0.134 120.029 120.200 -0.061 0.000 2.047 285 E HA -0.239 4.111 4.350 0.000 0.000 0.191 285 E C 2.103 178.641 176.600 -0.103 0.000 0.987 285 E CA 1.150 57.513 56.400 -0.061 0.000 0.799 285 E CB -0.007 29.668 29.700 -0.042 0.000 0.752 285 E HN 0.503 nan 8.360 nan 0.000 0.449 286 Q N 0.260 119.972 119.800 -0.147 0.000 2.432 286 Q HA 0.024 4.364 4.340 0.000 0.000 0.205 286 Q C -0.255 175.571 176.000 -0.289 0.000 0.945 286 Q CA 0.112 55.814 55.803 -0.168 0.000 0.924 286 Q CB 0.193 28.848 28.738 -0.138 0.000 1.016 286 Q HN 0.091 nan 8.270 nan 0.000 0.503 287 K N -0.150 119.947 120.400 -0.504 0.000 3.177 287 K HA -0.211 4.109 4.320 0.000 0.000 0.266 287 K C -0.748 175.240 176.600 -1.021 0.000 0.937 287 K CA 0.366 55.973 56.287 -1.133 0.000 0.702 287 K CB -1.571 30.638 32.500 -0.484 0.000 1.365 287 K HN 0.291 nan 8.250 nan 0.000 0.466 288 A N 0.021 122.430 122.820 -0.685 0.000 2.606 288 A HA 0.796 5.116 4.320 0.000 0.000 0.293 288 A C -0.614 176.917 177.584 -0.088 0.000 1.082 288 A CA -0.129 51.764 52.037 -0.241 0.000 0.685 288 A CB 1.758 20.679 19.000 -0.131 0.000 1.284 288 A HN 0.312 nan 8.150 nan 0.000 0.408 289 S N -0.641 115.078 115.700 0.032 0.000 2.671 289 S HA 0.905 5.375 4.470 0.000 0.000 0.277 289 S C 0.656 175.284 174.600 0.047 0.000 1.165 289 S CA 0.194 58.428 58.200 0.055 0.000 0.822 289 S CB 0.791 64.061 63.200 0.117 0.000 1.150 289 S HN 2.795 nan 8.310 nan 0.000 0.479 290 G N 1.681 110.506 108.800 0.042 0.000 2.611 290 G HA2 -0.336 3.624 3.960 0.000 0.000 0.301 290 G HA3 -0.336 3.624 3.960 0.000 0.000 0.301 290 G C 0.830 175.745 174.900 0.026 0.000 1.233 290 G CA 0.753 45.877 45.100 0.039 0.000 0.993 290 G HN 1.870 nan 8.290 nan 0.000 0.553 291 I N -0.776 119.811 120.570 0.028 0.000 2.916 291 I HA 0.056 4.226 4.170 0.000 0.000 0.267 291 I C 1.645 177.770 176.117 0.013 0.000 1.263 291 I CA 2.027 63.338 61.300 0.019 0.000 1.471 291 I CB -0.311 37.702 38.000 0.021 0.000 1.089 291 I HN 0.299 nan 8.210 nan 0.000 0.468 292 N N 1.192 119.901 118.700 0.016 0.000 2.336 292 N HA 0.221 4.961 4.740 0.000 0.000 0.189 292 N C 0.355 175.858 175.510 -0.011 0.000 1.113 292 N CA 0.413 53.467 53.050 0.007 0.000 0.858 292 N CB 0.201 38.699 38.487 0.017 0.000 0.970 292 N HN 0.462 nan 8.380 nan 0.000 0.471 293 M N 0.523 120.117 119.600 -0.011 0.000 2.342 293 M HA 0.148 4.628 4.480 0.000 0.000 0.332 293 M C 0.783 177.072 176.300 -0.019 0.000 1.166 293 M CA -0.496 54.790 55.300 -0.024 0.000 1.086 293 M CB 1.136 33.724 32.600 -0.021 0.000 1.541 293 M HN -0.057 nan 8.290 nan 0.000 0.462 294 T N 0.209 114.749 114.554 -0.024 0.000 2.898 294 T HA 0.494 4.844 4.350 0.000 0.000 0.301 294 T C 0.160 174.852 174.700 -0.014 0.000 1.049 294 T CA -0.623 61.466 62.100 -0.018 0.000 1.095 294 T CB 0.582 69.438 68.868 -0.020 0.000 0.976 294 T HN 0.803 nan 8.240 nan 0.000 0.539 295 R N 0.000 120.494 120.500 -0.011 0.000 2.786 295 R HA 0.000 4.340 4.340 0.000 0.000 0.208 295 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 295 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 295 R HN 0.000 nan 8.270 nan 0.000 0.535