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 3kke_1_C DATA FIRST_RESID 55 DATA SEQUENCE ALRHSRSGTI GLIVPDVNNA VFADMFSGVQ MAASGHSTDV LLGQIDAPPR DATA SEQUENCE GTQQLSRLVS EGRVDGVLLQ RREDFDDDML AAVLEGVPAV TINSRVPGRV DATA SEQUENCE GSVILDDQKG GGIATEHLIT LGHSRIAFIS GTAIHDTAQR RKEGYLETLA DATA SEQUENCE SAGLRSEAAW VVDAGWEADA GSAALNTLYR GANLGKPDGP TAVVVASVNA DATA SEQUENCE AVGALSTALR LGLRVPEDLS IVGINTTWVS DTVYPALTTV RLPLQRLGEV DATA SEQUENCE AADVLMEHLG GRALTDTVVT QPTPELLVRE TTAPP 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 55 A HA 0.000 nan 4.320 nan 0.000 0.244 55 A C 0.000 177.569 177.584 -0.025 0.000 1.274 55 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 55 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 56 L N 2.450 123.649 121.223 -0.041 0.000 2.287 56 L HA 0.861 5.197 4.340 -0.006 0.000 0.287 56 L C 0.005 176.814 176.870 -0.101 0.000 1.022 56 L CA 0.104 54.911 54.840 -0.056 0.000 0.814 56 L CB 0.945 42.972 42.059 -0.054 0.000 1.217 56 L HN 0.745 nan 8.230 nan 0.000 0.420 57 R N 2.791 123.234 120.500 -0.095 0.000 2.807 57 R HA 0.376 4.712 4.340 -0.006 0.000 0.276 57 R C 0.475 176.710 176.300 -0.108 0.000 0.979 57 R CA -0.888 55.131 56.100 -0.136 0.000 0.928 57 R CB 1.434 31.703 30.300 -0.051 0.000 1.191 57 R HN 0.641 nan 8.270 nan 0.000 0.471 58 H N 0.306 119.382 119.070 0.011 0.000 2.426 58 H HA -0.158 4.394 4.556 -0.006 0.000 0.298 58 H C 1.958 177.293 175.328 0.011 0.000 1.107 58 H CA 2.158 58.213 56.048 0.010 0.000 1.298 58 H CB 0.037 29.805 29.762 0.010 0.000 1.377 58 H HN 0.562 nan 8.280 nan 0.000 0.519 59 S N 0.954 116.720 115.700 0.109 0.000 2.442 59 S HA -0.173 4.293 4.470 -0.006 0.000 0.236 59 S C 1.066 175.693 174.600 0.044 0.000 1.007 59 S CA 0.425 58.665 58.200 0.066 0.000 0.965 59 S CB -0.027 63.203 63.200 0.050 0.000 0.773 59 S HN 0.348 nan 8.310 nan 0.000 0.504 60 R N 0.326 120.845 120.500 0.031 0.000 3.722 60 R HA -0.101 4.236 4.340 -0.006 0.000 0.284 60 R C -0.324 175.987 176.300 0.018 0.000 1.165 60 R CA 0.971 57.083 56.100 0.019 0.000 0.779 60 R CB -3.091 27.223 30.300 0.023 0.000 1.179 60 R HN 0.507 nan 8.270 nan 0.000 0.491 61 S N -1.619 114.093 115.700 0.020 0.000 2.632 61 S HA 0.708 5.175 4.470 -0.006 0.000 0.289 61 S C 0.415 175.029 174.600 0.022 0.000 1.115 61 S CA -0.185 58.029 58.200 0.024 0.000 0.889 61 S CB 2.307 65.525 63.200 0.029 0.000 1.116 61 S HN 0.404 nan 8.310 nan 0.000 0.486 62 G N 0.820 109.636 108.800 0.027 0.000 2.544 62 G HA2 0.469 4.425 3.960 -0.006 0.000 0.242 62 G HA3 0.469 4.425 3.960 -0.006 0.000 0.242 62 G C -0.779 174.136 174.900 0.025 0.000 1.247 62 G CA 0.101 45.216 45.100 0.025 0.000 0.840 62 G HN 0.529 nan 8.290 nan 0.000 0.578 63 T N 1.238 115.806 114.554 0.022 0.000 2.921 63 T HA 0.506 4.852 4.350 -0.006 0.000 0.297 63 T C -0.078 174.637 174.700 0.025 0.000 1.013 63 T CA -0.231 61.885 62.100 0.027 0.000 0.990 63 T CB 1.174 70.059 68.868 0.028 0.000 1.023 63 T HN 0.668 nan 8.240 nan 0.000 0.447 64 I N -0.436 120.151 120.570 0.028 0.000 2.646 64 I HA 0.928 5.095 4.170 -0.006 0.000 0.299 64 I C 0.167 176.311 176.117 0.046 0.000 1.036 64 I CA -1.255 60.063 61.300 0.029 0.000 1.074 64 I CB 2.066 40.075 38.000 0.014 0.000 1.258 64 I HN 0.699 nan 8.210 nan 0.000 0.430 65 G N 4.946 113.775 108.800 0.048 0.000 2.322 65 G HA2 0.546 4.502 3.960 -0.006 0.000 0.309 65 G HA3 0.546 4.502 3.960 -0.006 0.000 0.309 65 G C -1.199 173.745 174.900 0.072 0.000 1.121 65 G CA -0.492 44.644 45.100 0.061 0.000 0.886 65 G HN 0.589 nan 8.290 nan 0.000 0.447 66 L N 4.358 125.644 121.223 0.106 0.000 2.265 66 L HA 0.551 4.887 4.340 -0.006 0.000 0.289 66 L C -0.737 176.202 176.870 0.114 0.000 1.033 66 L CA -0.828 54.091 54.840 0.132 0.000 0.814 66 L CB 0.917 43.109 42.059 0.222 0.000 1.203 66 L HN 0.271 nan 8.230 nan 0.000 0.423 67 I N 7.061 127.679 120.570 0.080 0.000 2.355 67 I HA 0.436 4.602 4.170 -0.006 0.000 0.288 67 I C -0.323 175.812 176.117 0.030 0.000 0.999 67 I CA -0.530 60.794 61.300 0.041 0.000 1.163 67 I CB 1.609 39.621 38.000 0.020 0.000 1.316 67 I HN 0.485 nan 8.210 nan 0.000 0.454 68 V N 5.548 125.465 119.914 0.004 0.000 2.735 68 V HA 0.571 4.687 4.120 -0.006 0.000 0.310 68 V C -2.278 173.779 176.094 -0.061 0.000 1.061 68 V CA -1.711 60.584 62.300 -0.009 0.000 0.913 68 V CB 1.941 33.755 31.823 -0.016 0.000 1.005 68 V HN 0.372 nan 8.190 nan 0.000 0.428 69 P HA 0.002 nan 4.420 nan 0.000 0.215 69 P C -0.341 176.921 177.300 -0.063 0.000 1.153 69 P CA 1.633 64.700 63.100 -0.055 0.000 0.853 69 P CB -0.078 31.621 31.700 -0.002 0.000 0.788 70 D N -4.290 116.054 120.400 -0.093 0.000 2.663 70 D HA 0.151 4.788 4.640 -0.006 0.000 0.233 70 D C 0.354 176.480 176.300 -0.290 0.000 1.240 70 D CA -0.828 53.083 54.000 -0.148 0.000 0.774 70 D CB 0.576 41.328 40.800 -0.079 0.000 1.443 70 D HN -0.140 nan 8.370 nan 0.000 0.441 71 V N -1.470 118.196 119.914 -0.415 0.000 3.306 71 V HA 0.069 4.185 4.120 -0.006 0.000 0.264 71 V C 1.064 176.956 176.094 -0.337 0.000 1.149 71 V CA 0.772 62.618 62.300 -0.757 0.000 1.143 71 V CB -0.676 30.672 31.823 -0.792 0.000 0.767 71 V HN 0.525 nan 8.190 nan 0.000 0.476 72 N N 2.228 120.836 118.700 -0.154 0.000 2.457 72 N HA -0.017 4.720 4.740 -0.006 0.000 0.180 72 N C 0.716 176.230 175.510 0.006 0.000 1.050 72 N CA 0.819 53.847 53.050 -0.036 0.000 0.906 72 N CB -0.515 37.956 38.487 -0.027 0.000 0.968 72 N HN 0.959 nan 8.380 nan 0.000 0.445 73 N N -0.268 118.435 118.700 0.005 0.000 2.381 73 N HA 0.128 4.864 4.740 -0.006 0.000 0.241 73 N C 0.923 176.456 175.510 0.038 0.000 1.279 73 N CA 0.322 53.384 53.050 0.021 0.000 0.896 73 N CB 0.678 39.179 38.487 0.023 0.000 1.118 73 N HN -0.103 nan 8.380 nan 0.000 0.438 74 A N 0.667 123.464 122.820 -0.038 0.000 1.968 74 A HA -0.074 4.242 4.320 -0.006 0.000 0.217 74 A C 1.962 179.525 177.584 -0.035 0.000 1.169 74 A CA 1.538 53.542 52.037 -0.056 0.000 0.638 74 A CB -1.005 17.918 19.000 -0.129 0.000 0.812 74 A HN 0.774 nan 8.150 nan 0.000 0.446 75 V N -4.007 115.875 119.914 -0.054 0.000 3.235 75 V HA 0.023 4.140 4.120 -0.006 0.000 0.259 75 V C 2.077 178.190 176.094 0.033 0.000 1.133 75 V CA 1.154 63.426 62.300 -0.047 0.000 1.128 75 V CB -1.201 30.556 31.823 -0.111 0.000 0.757 75 V HN 0.348 nan 8.190 nan 0.000 0.469 76 F N 2.861 122.798 119.950 -0.022 0.000 2.063 76 F HA -0.165 4.358 4.527 -0.006 0.000 0.298 76 F C 2.412 178.259 175.800 0.078 0.000 1.109 76 F CA 2.151 60.165 58.000 0.023 0.000 1.212 76 F CB -0.875 38.126 39.000 0.001 0.000 0.973 76 F HN 0.225 nan 8.300 nan 0.000 0.480 77 A N -0.026 122.724 122.820 -0.117 0.000 1.858 77 A HA -0.207 4.109 4.320 -0.006 0.000 0.216 77 A C 1.999 179.505 177.584 -0.131 0.000 1.190 77 A CA 2.093 54.035 52.037 -0.159 0.000 0.617 77 A CB -1.138 17.894 19.000 0.053 0.000 0.827 77 A HN 0.476 nan 8.150 nan 0.000 0.443 78 D N -0.813 119.542 120.400 -0.076 0.000 2.117 78 D HA -0.131 4.505 4.640 -0.006 0.000 0.198 78 D C 1.970 178.212 176.300 -0.097 0.000 0.982 78 D CA 1.502 55.463 54.000 -0.065 0.000 0.828 78 D CB -0.389 40.386 40.800 -0.043 0.000 0.967 78 D HN 0.566 nan 8.370 nan 0.000 0.464 79 M N -0.423 119.112 119.600 -0.109 0.000 2.117 79 M HA -0.168 4.309 4.480 -0.006 0.000 0.262 79 M C 2.051 178.266 176.300 -0.141 0.000 1.065 79 M CA 1.277 56.517 55.300 -0.100 0.000 1.114 79 M CB -0.208 32.362 32.600 -0.049 0.000 1.361 79 M HN -0.006 nan 8.290 nan 0.000 0.408 80 F N 0.911 120.619 119.950 -0.403 0.000 2.134 80 F HA -0.185 4.338 4.527 -0.006 0.000 0.299 80 F C 2.665 178.323 175.800 -0.235 0.000 1.097 80 F CA 1.966 59.719 58.000 -0.411 0.000 1.264 80 F CB -0.676 37.822 39.000 -0.836 0.000 1.001 80 F HN 0.350 nan 8.300 nan 0.000 0.479 81 S N 0.067 115.606 115.700 -0.267 0.000 2.382 81 S HA -0.098 4.368 4.470 -0.006 0.000 0.228 81 S C 2.360 176.808 174.600 -0.254 0.000 1.027 81 S CA 1.450 59.498 58.200 -0.254 0.000 0.991 81 S CB -1.279 61.863 63.200 -0.096 0.000 0.823 81 S HN 0.552 nan 8.310 nan 0.000 0.469 82 G N 0.901 109.582 108.800 -0.200 0.000 2.421 82 G HA2 -0.120 3.837 3.960 -0.006 0.000 0.216 82 G HA3 -0.120 3.837 3.960 -0.006 0.000 0.216 82 G C 1.509 176.296 174.900 -0.188 0.000 1.171 82 G CA 1.018 46.025 45.100 -0.156 0.000 0.775 82 G HN 0.465 nan 8.290 nan 0.000 0.543 83 V N 0.880 120.653 119.914 -0.235 0.000 2.287 83 V HA -0.280 3.836 4.120 -0.006 0.000 0.248 83 V C 2.815 178.739 176.094 -0.284 0.000 1.053 83 V CA 2.522 64.687 62.300 -0.225 0.000 1.027 83 V CB -0.567 31.137 31.823 -0.197 0.000 0.646 83 V HN 0.580 nan 8.190 nan 0.000 0.447 84 Q N -0.348 119.165 119.800 -0.478 0.000 2.084 84 Q HA -0.258 4.079 4.340 -0.006 0.000 0.202 84 Q C 2.249 178.114 176.000 -0.226 0.000 0.978 84 Q CA 2.501 58.046 55.803 -0.430 0.000 0.844 84 Q CB -0.302 28.020 28.738 -0.694 0.000 0.898 84 Q HN 0.670 nan 8.270 nan 0.000 0.426 85 M N -0.112 119.369 119.600 -0.199 0.000 2.065 85 M HA -0.197 4.279 4.480 -0.006 0.000 0.259 85 M C 2.058 178.317 176.300 -0.069 0.000 1.069 85 M CA 2.139 57.373 55.300 -0.111 0.000 1.110 85 M CB -0.282 32.259 32.600 -0.099 0.000 1.328 85 M HN 0.331 nan 8.290 nan 0.000 0.405 86 A N 0.285 123.055 122.820 -0.084 0.000 1.877 86 A HA -0.048 4.269 4.320 -0.006 0.000 0.216 86 A C 2.367 179.926 177.584 -0.042 0.000 1.186 86 A CA 2.093 54.096 52.037 -0.057 0.000 0.620 86 A CB -1.381 17.558 19.000 -0.102 0.000 0.822 86 A HN 0.712 nan 8.150 nan 0.000 0.443 87 A N -0.560 122.211 122.820 -0.082 0.000 1.865 87 A HA -0.115 4.202 4.320 -0.006 0.000 0.217 87 A C 2.445 180.038 177.584 0.016 0.000 1.191 87 A CA 2.196 54.200 52.037 -0.055 0.000 0.623 87 A CB -1.076 17.882 19.000 -0.070 0.000 0.826 87 A HN 0.460 nan 8.150 nan 0.000 0.444 88 S N -0.454 115.244 115.700 -0.004 0.000 2.387 88 S HA -0.116 4.350 4.470 -0.006 0.000 0.230 88 S C 1.999 176.627 174.600 0.046 0.000 1.035 88 S CA 1.181 59.389 58.200 0.013 0.000 1.014 88 S CB -0.662 62.530 63.200 -0.013 0.000 0.836 88 S HN 0.815 nan 8.310 nan 0.000 0.466 89 G N 0.435 109.285 108.800 0.083 0.000 2.432 89 G HA2 -0.163 3.793 3.960 -0.006 0.000 0.219 89 G HA3 -0.163 3.793 3.960 -0.006 0.000 0.219 89 G C 0.784 175.743 174.900 0.098 0.000 1.135 89 G CA 0.467 45.628 45.100 0.103 0.000 0.767 89 G HN 0.628 nan 8.290 nan 0.000 0.550 90 H N -0.428 118.632 119.070 -0.017 0.000 2.488 90 H HA 0.281 4.833 4.556 -0.006 0.000 0.294 90 H C 1.091 176.414 175.328 -0.008 0.000 1.088 90 H CA 0.165 56.207 56.048 -0.011 0.000 1.086 90 H CB 0.321 30.077 29.762 -0.009 0.000 1.569 90 H HN 0.252 nan 8.280 nan 0.000 0.548 91 S N 1.596 117.347 115.700 0.085 0.000 3.367 91 S HA -0.169 4.298 4.470 -0.006 0.000 0.375 91 S C 0.159 174.790 174.600 0.051 0.000 0.962 91 S CA 0.516 58.746 58.200 0.050 0.000 1.229 91 S CB -1.047 62.171 63.200 0.030 0.000 0.905 91 S HN 0.481 nan 8.310 nan 0.000 0.482 92 T N 2.827 117.413 114.554 0.054 0.000 2.794 92 T HA 0.385 4.731 4.350 -0.006 0.000 0.280 92 T C -0.302 174.413 174.700 0.024 0.000 0.987 92 T CA -0.718 61.404 62.100 0.037 0.000 0.993 92 T CB 1.078 69.962 68.868 0.027 0.000 0.939 92 T HN 0.226 nan 8.240 nan 0.000 0.449 93 D N 1.828 122.246 120.400 0.030 0.000 2.264 93 D HA 0.381 5.017 4.640 -0.006 0.000 0.249 93 D C -0.314 176.013 176.300 0.045 0.000 1.070 93 D CA -0.256 53.767 54.000 0.039 0.000 0.912 93 D CB 1.603 42.431 40.800 0.046 0.000 1.193 93 D HN 0.151 nan 8.370 nan 0.000 0.427 94 V N 2.759 122.715 119.914 0.069 0.000 2.384 94 V HA 0.299 4.416 4.120 -0.006 0.000 0.287 94 V C 0.266 176.441 176.094 0.135 0.000 1.020 94 V CA -0.731 61.631 62.300 0.103 0.000 0.850 94 V CB 1.187 33.086 31.823 0.127 0.000 0.987 94 V HN 0.286 nan 8.190 nan 0.000 0.436 95 L N 5.354 126.642 121.223 0.108 0.000 2.309 95 L HA 0.566 4.902 4.340 -0.006 0.000 0.282 95 L C -0.572 176.364 176.870 0.109 0.000 1.036 95 L CA -0.641 54.256 54.840 0.095 0.000 0.806 95 L CB 1.705 43.803 42.059 0.064 0.000 1.220 95 L HN 0.456 nan 8.230 nan 0.000 0.429 96 L N 2.506 123.787 121.223 0.096 0.000 2.296 96 L HA 0.869 5.206 4.340 -0.006 0.000 0.286 96 L C 0.012 176.904 176.870 0.037 0.000 1.023 96 L CA 0.316 55.210 54.840 0.089 0.000 0.812 96 L CB 1.474 43.574 42.059 0.067 0.000 1.223 96 L HN 0.626 nan 8.230 nan 0.000 0.421 97 G N 3.578 112.395 108.800 0.029 0.000 2.749 97 G HA2 0.655 4.611 3.960 -0.006 0.000 0.300 97 G HA3 0.655 4.611 3.960 -0.006 0.000 0.300 97 G C -1.873 173.022 174.900 -0.009 0.000 1.352 97 G CA -0.541 44.562 45.100 0.005 0.000 0.789 97 G HN 0.510 nan 8.290 nan 0.000 0.509 98 Q N -0.952 118.842 119.800 -0.009 0.000 2.418 98 Q HA 0.567 4.903 4.340 -0.006 0.000 0.282 98 Q C -0.984 175.020 176.000 0.006 0.000 1.044 98 Q CA -0.800 54.993 55.803 -0.016 0.000 0.813 98 Q CB 3.050 31.769 28.738 -0.031 0.000 1.428 98 Q HN 0.784 nan 8.270 nan 0.000 0.402 99 I N -2.638 117.941 120.570 0.013 0.000 2.740 99 I HA 0.609 4.776 4.170 -0.006 0.000 0.303 99 I C -0.727 175.445 176.117 0.092 0.000 1.044 99 I CA -0.991 60.342 61.300 0.055 0.000 1.064 99 I CB 1.804 39.853 38.000 0.081 0.000 1.249 99 I HN 0.376 nan 8.210 nan 0.000 0.433 100 D N 2.425 122.891 120.400 0.110 0.000 2.433 100 D HA 0.439 5.076 4.640 -0.006 0.000 0.255 100 D C 0.204 176.645 176.300 0.235 0.000 1.226 100 D CA -0.078 54.005 54.000 0.138 0.000 1.015 100 D CB 1.444 42.291 40.800 0.078 0.000 1.091 100 D HN 0.799 nan 8.370 nan 0.000 0.527 101 A N 1.078 124.008 122.820 0.182 0.000 2.520 101 A HA 0.285 4.601 4.320 -0.006 0.000 0.235 101 A C -2.074 175.484 177.584 -0.043 0.000 1.065 101 A CA -0.663 51.378 52.037 0.007 0.000 0.764 101 A CB -0.479 18.462 19.000 -0.098 0.000 1.002 101 A HN 0.312 nan 8.150 nan 0.000 0.502 102 P HA 0.174 nan 4.420 nan 0.000 0.272 102 P C -2.062 175.190 177.300 -0.081 0.000 1.230 102 P CA -0.995 62.054 63.100 -0.083 0.000 0.788 102 P CB -0.093 31.537 31.700 -0.116 0.000 0.949 103 P HA -0.019 nan 4.420 nan 0.000 0.225 103 P C 1.774 179.074 177.300 0.001 0.000 1.156 103 P CA 1.142 64.230 63.100 -0.021 0.000 0.787 103 P CB -0.374 31.315 31.700 -0.017 0.000 0.802 104 R N 0.644 121.147 120.500 0.005 0.000 2.097 104 R HA -0.112 4.225 4.340 -0.006 0.000 0.236 104 R C 2.537 178.860 176.300 0.038 0.000 1.135 104 R CA 2.278 58.389 56.100 0.019 0.000 0.934 104 R CB -2.447 27.866 30.300 0.020 0.000 0.846 104 R HN 0.319 nan 8.270 nan 0.000 0.431 105 G N 0.484 109.321 108.800 0.061 0.000 2.624 105 G HA2 -0.380 3.576 3.960 -0.006 0.000 0.221 105 G HA3 -0.380 3.576 3.960 -0.006 0.000 0.221 105 G C 1.914 176.860 174.900 0.078 0.000 1.169 105 G CA 2.019 47.179 45.100 0.101 0.000 0.771 105 G HN 0.544 nan 8.290 nan 0.000 0.598 106 T N 0.529 115.117 114.554 0.056 0.000 2.684 106 T HA -0.135 4.212 4.350 -0.006 0.000 0.267 106 T C 2.482 177.203 174.700 0.035 0.000 1.036 106 T CA 1.740 63.866 62.100 0.044 0.000 1.148 106 T CB -0.242 68.641 68.868 0.026 0.000 0.863 106 T HN 0.234 nan 8.240 nan 0.000 0.436 107 Q N 1.143 120.960 119.800 0.029 0.000 2.084 107 Q HA -0.048 4.289 4.340 -0.006 0.000 0.202 107 Q C 2.467 178.483 176.000 0.027 0.000 0.978 107 Q CA 1.460 57.277 55.803 0.024 0.000 0.844 107 Q CB -0.415 28.334 28.738 0.018 0.000 0.898 107 Q HN 0.615 nan 8.270 nan 0.000 0.426 108 Q N -0.364 119.456 119.800 0.034 0.000 2.030 108 Q HA -0.143 4.193 4.340 -0.006 0.000 0.204 108 Q C 2.074 178.094 176.000 0.034 0.000 0.986 108 Q CA 1.321 57.145 55.803 0.034 0.000 0.843 108 Q CB -0.234 28.528 28.738 0.040 0.000 0.904 108 Q HN 0.338 nan 8.270 nan 0.000 0.420 109 L N -0.137 121.110 121.223 0.041 0.000 1.994 109 L HA -0.211 4.126 4.340 -0.006 0.000 0.208 109 L C 2.665 179.555 176.870 0.033 0.000 1.071 109 L CA 1.191 56.054 54.840 0.039 0.000 0.745 109 L CB -0.776 41.311 42.059 0.045 0.000 0.892 109 L HN 0.263 nan 8.230 nan 0.000 0.431 110 S N -0.049 115.669 115.700 0.031 0.000 2.368 110 S HA -0.329 4.138 4.470 -0.006 0.000 0.226 110 S C 2.482 177.096 174.600 0.022 0.000 1.044 110 S CA 2.354 60.569 58.200 0.026 0.000 1.062 110 S CB -0.234 62.979 63.200 0.023 0.000 0.931 110 S HN 0.452 nan 8.310 nan 0.000 0.440 111 R N 1.030 121.543 120.500 0.021 0.000 2.083 111 R HA 0.073 4.409 4.340 -0.006 0.000 0.237 111 R C 2.533 178.844 176.300 0.019 0.000 1.137 111 R CA 1.864 57.975 56.100 0.018 0.000 0.951 111 R CB -1.723 28.587 30.300 0.018 0.000 0.851 111 R HN 0.637 nan 8.270 nan 0.000 0.434 112 L N 0.375 121.611 121.223 0.022 0.000 2.042 112 L HA -0.190 4.146 4.340 -0.006 0.000 0.210 112 L C 2.641 179.524 176.870 0.021 0.000 1.076 112 L CA 1.560 56.413 54.840 0.023 0.000 0.749 112 L CB -0.495 41.581 42.059 0.027 0.000 0.893 112 L HN 0.279 nan 8.230 nan 0.000 0.432 113 V N -0.529 119.399 119.914 0.023 0.000 2.323 113 V HA -0.236 3.881 4.120 -0.006 0.000 0.244 113 V C 2.652 178.755 176.094 0.015 0.000 1.041 113 V CA 1.950 64.263 62.300 0.021 0.000 1.025 113 V CB -0.318 31.521 31.823 0.026 0.000 0.656 113 V HN 0.622 nan 8.190 nan 0.000 0.451 114 S N 0.020 115.729 115.700 0.015 0.000 2.428 114 S HA -0.146 4.320 4.470 -0.006 0.000 0.230 114 S C 1.599 176.203 174.600 0.007 0.000 1.014 114 S CA 1.281 59.487 58.200 0.011 0.000 0.957 114 S CB -0.422 62.785 63.200 0.012 0.000 0.784 114 S HN 0.723 nan 8.310 nan 0.000 0.499 115 E N 0.784 120.989 120.200 0.008 0.000 2.502 115 E HA 0.255 4.601 4.350 -0.006 0.000 0.194 115 E C 1.180 177.780 176.600 0.000 0.000 1.062 115 E CA 0.172 56.575 56.400 0.004 0.000 0.867 115 E CB -0.272 29.433 29.700 0.007 0.000 0.888 115 E HN 0.730 nan 8.360 nan 0.000 0.510 116 G N 1.897 110.698 108.800 0.001 0.000 2.143 116 G HA2 -0.368 3.589 3.960 -0.006 0.000 0.248 116 G HA3 -0.368 3.589 3.960 -0.006 0.000 0.248 116 G C 0.884 175.784 174.900 -0.001 0.000 0.991 116 G CA 0.573 45.670 45.100 -0.004 0.000 0.689 116 G HN 0.269 nan 8.290 nan 0.000 0.522 117 R N -0.613 119.891 120.500 0.007 0.000 2.073 117 R HA 0.284 4.621 4.340 -0.006 0.000 0.229 117 R C 1.546 177.857 176.300 0.019 0.000 1.120 117 R CA 1.728 57.836 56.100 0.014 0.000 0.967 117 R CB -0.058 30.253 30.300 0.018 0.000 0.862 117 R HN 0.977 nan 8.270 nan 0.000 0.436 118 V N -1.900 118.026 119.914 0.021 0.000 3.001 118 V HA 0.322 4.439 4.120 -0.006 0.000 0.314 118 V C -0.421 175.686 176.094 0.022 0.000 1.099 118 V CA -0.872 61.443 62.300 0.025 0.000 0.989 118 V CB 2.434 34.276 31.823 0.031 0.000 1.040 118 V HN -0.104 nan 8.190 nan 0.000 0.434 119 D N 1.824 122.238 120.400 0.023 0.000 2.301 119 D HA 0.377 5.014 4.640 -0.006 0.000 0.206 119 D C 0.775 177.096 176.300 0.035 0.000 0.979 119 D CA 1.693 55.706 54.000 0.023 0.000 0.874 119 D CB 0.842 41.653 40.800 0.018 0.000 0.968 119 D HN 1.070 nan 8.370 nan 0.000 0.510 120 G N -0.733 108.090 108.800 0.039 0.000 2.623 120 G HA2 0.489 4.445 3.960 -0.006 0.000 0.290 120 G HA3 0.489 4.445 3.960 -0.006 0.000 0.290 120 G C -1.881 173.042 174.900 0.040 0.000 1.437 120 G CA -0.421 44.709 45.100 0.049 0.000 0.798 120 G HN -0.062 nan 8.290 nan 0.000 0.488 121 V N 0.581 120.517 119.914 0.038 0.000 2.638 121 V HA 0.543 4.659 4.120 -0.006 0.000 0.306 121 V C -0.455 175.655 176.094 0.027 0.000 1.052 121 V CA -0.618 61.702 62.300 0.034 0.000 0.885 121 V CB 1.703 33.546 31.823 0.034 0.000 0.999 121 V HN 0.639 nan 8.190 nan 0.000 0.424 122 L N 5.688 126.930 121.223 0.032 0.000 2.282 122 L HA 0.635 4.971 4.340 -0.006 0.000 0.288 122 L C -0.835 176.056 176.870 0.036 0.000 1.033 122 L CA -0.551 54.306 54.840 0.029 0.000 0.807 122 L CB 1.583 43.661 42.059 0.033 0.000 1.209 122 L HN 0.449 nan 8.230 nan 0.000 0.423 123 L N 3.848 125.086 121.223 0.025 0.000 2.406 123 L HA 0.393 4.729 4.340 -0.006 0.000 0.272 123 L C -0.505 176.372 176.870 0.012 0.000 0.980 123 L CA -0.008 54.840 54.840 0.013 0.000 0.831 123 L CB 1.936 43.995 42.059 0.000 0.000 1.253 123 L HN 0.590 nan 8.230 nan 0.000 0.406 124 Q N 3.905 123.716 119.800 0.017 0.000 2.256 124 Q HA 0.349 4.685 4.340 -0.006 0.000 0.254 124 Q C -0.363 175.625 176.000 -0.019 0.000 0.916 124 Q CA -0.736 55.091 55.803 0.040 0.000 0.932 124 Q CB 1.039 29.825 28.738 0.080 0.000 1.207 124 Q HN 0.682 nan 8.270 nan 0.000 0.426 125 R N 3.958 124.462 120.500 0.006 0.000 2.351 125 R HA 0.102 4.438 4.340 -0.006 0.000 0.318 125 R C -0.561 175.711 176.300 -0.046 0.000 1.055 125 R CA -0.093 55.943 56.100 -0.107 0.000 0.968 125 R CB 0.444 30.643 30.300 -0.168 0.000 0.974 125 R HN 0.579 nan 8.270 nan 0.000 0.439 126 R N 2.733 123.046 120.500 -0.312 0.000 2.583 126 R HA -0.099 4.238 4.340 -0.006 0.000 0.274 126 R C 1.042 177.368 176.300 0.042 0.000 0.998 126 R CA 0.904 56.897 56.100 -0.177 0.000 1.081 126 R CB 0.531 30.584 30.300 -0.412 0.000 0.940 126 R HN 0.842 nan 8.270 nan 0.000 0.413 127 E N 1.793 122.069 120.200 0.127 0.000 2.409 127 E HA -0.187 4.159 4.350 -0.006 0.000 0.198 127 E C 0.131 176.783 176.600 0.087 0.000 1.024 127 E CA 1.196 57.663 56.400 0.112 0.000 0.861 127 E CB 0.063 29.695 29.700 -0.112 0.000 0.788 127 E HN 0.627 nan 8.360 nan 0.000 0.521 128 D N 0.151 120.643 120.400 0.154 0.000 2.328 128 D HA -0.028 4.609 4.640 -0.006 0.000 0.221 128 D C -0.422 176.028 176.300 0.250 0.000 1.072 128 D CA -0.349 53.750 54.000 0.165 0.000 0.850 128 D CB -0.334 40.549 40.800 0.140 0.000 0.922 128 D HN 0.031 nan 8.370 nan 0.000 0.516 129 F N 2.638 122.577 119.950 -0.018 0.000 2.405 129 F HA 0.238 4.762 4.527 -0.006 0.000 0.355 129 F C 0.668 176.440 175.800 -0.047 0.000 1.121 129 F CA -1.702 56.282 58.000 -0.028 0.000 1.112 129 F CB 0.905 39.889 39.000 -0.027 0.000 1.126 129 F HN -0.158 nan 8.300 nan 0.000 0.481 130 D N 1.087 121.515 120.400 0.048 0.000 2.433 130 D HA 0.076 4.713 4.640 -0.006 0.000 0.255 130 D C 0.613 176.929 176.300 0.027 0.000 1.226 130 D CA -0.375 53.635 54.000 0.018 0.000 1.015 130 D CB 0.627 41.417 40.800 -0.017 0.000 1.091 130 D HN 0.359 nan 8.370 nan 0.000 0.527 131 D N -0.560 119.846 120.400 0.010 0.000 2.178 131 D HA -0.135 4.502 4.640 -0.006 0.000 0.201 131 D C 1.039 177.346 176.300 0.012 0.000 0.980 131 D CA 0.939 54.947 54.000 0.014 0.000 0.842 131 D CB -0.095 40.708 40.800 0.005 0.000 0.948 131 D HN 0.422 nan 8.370 nan 0.000 0.472 132 D N 0.423 120.818 120.400 -0.010 0.000 2.091 132 D HA -0.032 4.604 4.640 -0.006 0.000 0.199 132 D C 2.274 178.551 176.300 -0.039 0.000 0.980 132 D CA 0.514 54.501 54.000 -0.022 0.000 0.831 132 D CB -0.192 40.588 40.800 -0.034 0.000 0.987 132 D HN 0.199 nan 8.370 nan 0.000 0.460 133 M N 0.225 119.770 119.600 -0.091 0.000 2.082 133 M HA -0.193 4.284 4.480 -0.006 0.000 0.258 133 M C 2.237 178.504 176.300 -0.056 0.000 1.069 133 M CA 1.061 56.234 55.300 -0.211 0.000 1.102 133 M CB -0.239 32.069 32.600 -0.487 0.000 1.336 133 M HN 0.007 nan 8.290 nan 0.000 0.404 134 L N 0.424 121.726 121.223 0.132 0.000 1.994 134 L HA -0.128 4.209 4.340 -0.006 0.000 0.208 134 L C 2.618 179.562 176.870 0.124 0.000 1.071 134 L CA 2.234 57.233 54.840 0.265 0.000 0.745 134 L CB -0.994 41.186 42.059 0.203 0.000 0.892 134 L HN 0.251 nan 8.230 nan 0.000 0.431 135 A N -0.467 122.389 122.820 0.061 0.000 1.903 135 A HA -0.274 4.043 4.320 -0.006 0.000 0.219 135 A C 2.471 180.074 177.584 0.031 0.000 1.191 135 A CA 2.455 54.512 52.037 0.034 0.000 0.638 135 A CB -1.398 17.611 19.000 0.015 0.000 0.823 135 A HN 0.595 nan 8.150 nan 0.000 0.451 136 A N -0.346 122.484 122.820 0.017 0.000 1.948 136 A HA -0.094 4.223 4.320 -0.006 0.000 0.220 136 A C 2.339 179.941 177.584 0.030 0.000 1.177 136 A CA 2.625 54.666 52.037 0.007 0.000 0.636 136 A CB -1.248 17.737 19.000 -0.026 0.000 0.815 136 A HN 1.343 nan 8.150 nan 0.000 0.449 137 V N -3.036 116.918 119.914 0.068 0.000 2.951 137 V HA 0.123 4.240 4.120 -0.006 0.000 0.255 137 V C 1.720 177.855 176.094 0.068 0.000 1.088 137 V CA 1.527 63.880 62.300 0.088 0.000 1.109 137 V CB -0.452 31.475 31.823 0.174 0.000 0.724 137 V HN 0.403 nan 8.190 nan 0.000 0.471 138 L N 0.106 121.364 121.223 0.058 0.000 2.607 138 L HA 0.383 4.720 4.340 -0.006 0.000 0.228 138 L C 0.817 177.704 176.870 0.028 0.000 1.123 138 L CA -0.097 54.767 54.840 0.040 0.000 0.890 138 L CB -0.083 41.996 42.059 0.033 0.000 1.103 138 L HN 0.250 nan 8.230 nan 0.000 0.468 139 E N 1.527 121.743 120.200 0.026 0.000 2.383 139 E HA 0.243 4.589 4.350 -0.006 0.000 0.257 139 E C 1.004 177.617 176.600 0.023 0.000 1.079 139 E CA 0.770 57.182 56.400 0.020 0.000 0.934 139 E CB 0.014 29.724 29.700 0.016 0.000 0.978 139 E HN 0.324 nan 8.360 nan 0.000 0.462 140 G N 2.786 111.601 108.800 0.024 0.000 2.142 140 G HA2 -0.185 3.771 3.960 -0.006 0.000 0.225 140 G HA3 -0.185 3.771 3.960 -0.006 0.000 0.225 140 G C -0.352 174.569 174.900 0.034 0.000 1.015 140 G CA 0.022 45.139 45.100 0.028 0.000 0.716 140 G HN 0.490 nan 8.290 nan 0.000 0.508 141 V N 0.468 120.404 119.914 0.036 0.000 2.638 141 V HA 0.553 4.670 4.120 -0.006 0.000 0.306 141 V C -2.205 173.917 176.094 0.047 0.000 1.052 141 V CA -1.785 60.540 62.300 0.041 0.000 0.885 141 V CB 2.363 34.207 31.823 0.036 0.000 0.999 141 V HN 0.135 nan 8.190 nan 0.000 0.424 142 P HA 0.542 nan 4.420 nan 0.000 0.275 142 P C -0.738 176.591 177.300 0.048 0.000 1.276 142 P CA 0.186 63.349 63.100 0.105 0.000 0.782 142 P CB 0.771 32.598 31.700 0.212 0.000 0.851 143 A N 3.009 125.820 122.820 -0.015 0.000 2.549 143 A HA 0.658 4.974 4.320 -0.006 0.000 0.297 143 A C -1.270 176.288 177.584 -0.043 0.000 1.061 143 A CA -0.595 51.436 52.037 -0.011 0.000 0.690 143 A CB 1.524 20.527 19.000 0.005 0.000 1.287 143 A HN 0.260 nan 8.150 nan 0.000 0.402 144 V N 1.837 121.738 119.914 -0.022 0.000 2.540 144 V HA 0.617 4.733 4.120 -0.006 0.000 0.302 144 V C 0.485 176.576 176.094 -0.005 0.000 1.035 144 V CA -0.167 62.119 62.300 -0.024 0.000 0.873 144 V CB 1.952 33.761 31.823 -0.023 0.000 0.992 144 V HN 1.122 nan 8.190 nan 0.000 0.428 145 T N 3.320 117.873 114.554 -0.002 0.000 2.889 145 T HA 0.736 5.082 4.350 -0.006 0.000 0.291 145 T C -0.350 174.361 174.700 0.018 0.000 0.995 145 T CA -0.414 61.692 62.100 0.010 0.000 1.092 145 T CB 0.914 69.788 68.868 0.010 0.000 0.954 145 T HN 0.642 nan 8.240 nan 0.000 0.506 146 I N 0.109 120.697 120.570 0.030 0.000 2.436 146 I HA 0.636 4.802 4.170 -0.006 0.000 0.289 146 I C 0.217 176.369 176.117 0.059 0.000 1.010 146 I CA -1.057 60.264 61.300 0.035 0.000 1.098 146 I CB 1.440 39.459 38.000 0.031 0.000 1.266 146 I HN 0.779 nan 8.210 nan 0.000 0.434 147 N N 2.388 121.122 118.700 0.057 0.000 2.747 147 N HA -0.232 4.504 4.740 -0.006 0.000 0.249 147 N C -0.847 174.767 175.510 0.173 0.000 1.107 147 N CA 1.383 54.484 53.050 0.084 0.000 0.707 147 N CB -0.716 37.802 38.487 0.052 0.000 1.054 147 N HN 0.994 nan 8.380 nan 0.000 0.555 148 S N -0.930 114.845 115.700 0.126 0.000 2.606 148 S HA 0.542 5.009 4.470 -0.006 0.000 0.290 148 S C -1.668 172.962 174.600 0.051 0.000 1.103 148 S CA -0.810 57.456 58.200 0.110 0.000 0.870 148 S CB 0.978 64.216 63.200 0.063 0.000 1.077 148 S HN 0.331 nan 8.310 nan 0.000 0.448 149 R N 1.709 122.232 120.500 0.037 0.000 2.686 149 R HA 0.765 5.101 4.340 -0.006 0.000 0.286 149 R C -0.727 175.579 176.300 0.010 0.000 0.969 149 R CA -0.563 55.551 56.100 0.023 0.000 0.898 149 R CB 1.680 31.998 30.300 0.030 0.000 1.183 149 R HN 0.595 nan 8.270 nan 0.000 0.456 150 V N 3.671 123.591 119.914 0.008 0.000 2.370 150 V HA 0.452 4.569 4.120 -0.006 0.000 0.283 150 V C -2.093 174.006 176.094 0.008 0.000 1.023 150 V CA -2.299 60.006 62.300 0.009 0.000 0.857 150 V CB 1.174 33.005 31.823 0.013 0.000 0.985 150 V HN 0.490 nan 8.190 nan 0.000 0.443 151 P HA 0.379 nan 4.420 nan 0.000 0.271 151 P C 0.817 178.120 177.300 0.005 0.000 1.216 151 P CA 1.509 64.613 63.100 0.007 0.000 0.776 151 P CB 1.405 33.110 31.700 0.008 0.000 0.881 152 G N 1.579 110.381 108.800 0.003 0.000 2.175 152 G HA2 -0.211 3.746 3.960 -0.006 0.000 0.244 152 G HA3 -0.211 3.746 3.960 -0.006 0.000 0.244 152 G C 0.199 175.100 174.900 0.000 0.000 0.982 152 G CA 0.343 45.444 45.100 0.002 0.000 0.641 152 G HN 0.922 nan 8.290 nan 0.000 0.527 153 R N -1.177 119.322 120.500 -0.001 0.000 2.930 153 R HA 0.888 5.224 4.340 -0.006 0.000 0.257 153 R C -1.450 174.843 176.300 -0.011 0.000 1.107 153 R CA -0.586 55.510 56.100 -0.006 0.000 0.999 153 R CB 2.079 32.376 30.300 -0.005 0.000 1.209 153 R HN 0.574 nan 8.270 nan 0.000 0.486 154 V N -0.336 119.564 119.914 -0.023 0.000 2.962 154 V HA 0.774 4.891 4.120 -0.006 0.000 0.313 154 V C -0.689 175.373 176.094 -0.054 0.000 1.099 154 V CA 0.394 62.676 62.300 -0.031 0.000 0.971 154 V CB 1.863 33.669 31.823 -0.029 0.000 1.028 154 V HN 1.164 nan 8.190 nan 0.000 0.430 155 G N 3.385 112.155 108.800 -0.051 0.000 2.766 155 G HA2 0.254 4.210 3.960 -0.006 0.000 0.208 155 G HA3 0.254 4.210 3.960 -0.006 0.000 0.208 155 G C -0.454 174.425 174.900 -0.036 0.000 0.991 155 G CA 0.081 45.141 45.100 -0.068 0.000 1.212 155 G HN 1.804 nan 8.290 nan 0.000 0.617 156 S N -1.286 114.401 115.700 -0.021 0.000 2.556 156 S HA 0.872 5.338 4.470 -0.006 0.000 0.271 156 S C -0.758 173.842 174.600 -0.001 0.000 1.135 156 S CA -0.548 57.649 58.200 -0.006 0.000 0.858 156 S CB 3.101 66.303 63.200 0.004 0.000 1.114 156 S HN 1.466 nan 8.310 nan 0.000 0.468 157 V N 3.030 122.947 119.914 0.006 0.000 2.638 157 V HA 0.699 4.816 4.120 -0.006 0.000 0.306 157 V C -0.195 175.911 176.094 0.020 0.000 1.052 157 V CA -0.694 61.611 62.300 0.009 0.000 0.885 157 V CB 1.235 33.058 31.823 0.001 0.000 0.999 157 V HN 1.070 nan 8.190 nan 0.000 0.424 158 I N 1.856 122.440 120.570 0.024 0.000 3.042 158 I HA 0.712 4.879 4.170 -0.006 0.000 0.310 158 I C -1.040 175.092 176.117 0.026 0.000 1.117 158 I CA -1.071 60.251 61.300 0.036 0.000 1.003 158 I CB 2.302 40.333 38.000 0.052 0.000 1.228 158 I HN 0.411 nan 8.210 nan 0.000 0.443 159 L N 1.381 122.620 121.223 0.027 0.000 2.454 159 L HA 0.320 4.657 4.340 -0.006 0.000 0.256 159 L C 0.284 177.171 176.870 0.028 0.000 1.136 159 L CA -0.364 54.486 54.840 0.016 0.000 0.804 159 L CB 0.402 42.461 42.059 0.001 0.000 1.181 159 L HN 0.593 nan 8.230 nan 0.000 0.469 160 D N 0.583 120.997 120.400 0.022 0.000 2.671 160 D HA -0.025 4.612 4.640 -0.006 0.000 0.228 160 D C 0.602 176.926 176.300 0.040 0.000 1.102 160 D CA 0.145 54.162 54.000 0.029 0.000 1.044 160 D CB 0.124 40.937 40.800 0.023 0.000 1.113 160 D HN 0.383 nan 8.370 nan 0.000 0.480 161 D N 1.208 121.640 120.400 0.054 0.000 2.144 161 D HA -0.176 4.460 4.640 -0.006 0.000 0.199 161 D C 1.669 178.020 176.300 0.085 0.000 0.984 161 D CA 1.048 55.092 54.000 0.074 0.000 0.834 161 D CB 0.344 41.204 40.800 0.100 0.000 0.955 161 D HN 0.458 nan 8.370 nan 0.000 0.465 162 Q N 0.633 120.476 119.800 0.072 0.000 2.084 162 Q HA -0.116 4.220 4.340 -0.006 0.000 0.202 162 Q C 2.076 178.117 176.000 0.068 0.000 0.978 162 Q CA 1.166 57.010 55.803 0.069 0.000 0.844 162 Q CB -0.100 28.668 28.738 0.049 0.000 0.898 162 Q HN 0.155 nan 8.270 nan 0.000 0.426 163 K N 0.024 120.457 120.400 0.055 0.000 2.097 163 K HA -0.083 4.234 4.320 -0.006 0.000 0.205 163 K C 1.982 178.618 176.600 0.060 0.000 1.050 163 K CA 1.255 57.572 56.287 0.050 0.000 0.938 163 K CB -0.487 32.034 32.500 0.036 0.000 0.718 163 K HN 0.279 nan 8.250 nan 0.000 0.442 164 G N 0.123 108.959 108.800 0.060 0.000 2.480 164 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.216 164 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.216 164 G C 1.565 176.524 174.900 0.098 0.000 1.200 164 G CA 0.974 46.110 45.100 0.060 0.000 0.782 164 G HN 0.479 nan 8.290 nan 0.000 0.554 165 G N 0.761 109.647 108.800 0.143 0.000 2.469 165 G HA2 -0.011 3.946 3.960 -0.006 0.000 0.219 165 G HA3 -0.011 3.946 3.960 -0.006 0.000 0.219 165 G C 1.770 176.790 174.900 0.201 0.000 1.150 165 G CA 1.535 46.769 45.100 0.223 0.000 0.763 165 G HN 0.684 nan 8.290 nan 0.000 0.561 166 G N 0.937 109.820 108.800 0.138 0.000 2.404 166 G HA2 -0.133 3.823 3.960 -0.006 0.000 0.215 166 G HA3 -0.133 3.823 3.960 -0.006 0.000 0.215 166 G C 1.782 176.746 174.900 0.106 0.000 1.174 166 G CA 0.778 45.945 45.100 0.111 0.000 0.780 166 G HN 0.440 nan 8.290 nan 0.000 0.537 167 I N 1.450 122.073 120.570 0.088 0.000 2.286 167 I HA -0.180 3.986 4.170 -0.006 0.000 0.248 167 I C 3.263 179.440 176.117 0.101 0.000 1.115 167 I CA 0.914 62.261 61.300 0.079 0.000 1.392 167 I CB -0.161 37.867 38.000 0.048 0.000 1.065 167 I HN 0.251 nan 8.210 nan 0.000 0.418 168 A N 0.589 123.473 122.820 0.107 0.000 1.873 168 A HA -0.192 4.124 4.320 -0.006 0.000 0.215 168 A C 2.399 180.084 177.584 0.168 0.000 1.186 168 A CA 2.409 54.516 52.037 0.116 0.000 0.616 168 A CB -1.136 17.922 19.000 0.097 0.000 0.823 168 A HN 0.383 nan 8.150 nan 0.000 0.442 169 T N -0.220 114.451 114.554 0.195 0.000 2.684 169 T HA -0.184 4.163 4.350 -0.006 0.000 0.267 169 T C 1.887 176.678 174.700 0.152 0.000 1.036 169 T CA 1.812 64.038 62.100 0.211 0.000 1.148 169 T CB -0.300 68.713 68.868 0.241 0.000 0.863 169 T HN 0.619 nan 8.240 nan 0.000 0.436 170 E N 0.786 121.067 120.200 0.136 0.000 2.077 170 E HA -0.193 4.153 4.350 -0.006 0.000 0.193 170 E C 1.930 178.605 176.600 0.126 0.000 0.989 170 E CA 1.620 58.087 56.400 0.110 0.000 0.800 170 E CB -0.446 29.310 29.700 0.094 0.000 0.746 170 E HN 0.744 nan 8.360 nan 0.000 0.452 171 H N -0.272 118.832 119.070 0.056 0.000 2.387 171 H HA -0.070 4.482 4.556 -0.006 0.000 0.299 171 H C 1.864 177.234 175.328 0.070 0.000 1.099 171 H CA 2.086 58.164 56.048 0.051 0.000 1.315 171 H CB -0.228 29.555 29.762 0.035 0.000 1.380 171 H HN 0.227 nan 8.280 nan 0.000 0.513 172 L N -0.328 120.889 121.223 -0.011 0.000 2.056 172 L HA -0.114 4.223 4.340 -0.006 0.000 0.207 172 L C 2.544 179.473 176.870 0.097 0.000 1.078 172 L CA 1.169 55.986 54.840 -0.038 0.000 0.749 172 L CB -0.325 41.691 42.059 -0.073 0.000 0.901 172 L HN 0.347 nan 8.230 nan 0.000 0.433 173 I N -0.566 120.053 120.570 0.082 0.000 2.179 173 I HA -0.297 3.869 4.170 -0.006 0.000 0.242 173 I C 2.526 178.669 176.117 0.043 0.000 1.088 173 I CA 1.554 62.902 61.300 0.080 0.000 1.357 173 I CB -0.584 37.456 38.000 0.066 0.000 1.051 173 I HN 0.238 nan 8.210 nan 0.000 0.409 174 T N 1.317 115.884 114.554 0.021 0.000 2.737 174 T HA -0.180 4.167 4.350 -0.006 0.000 0.269 174 T C 1.814 176.498 174.700 -0.027 0.000 1.040 174 T CA 1.342 63.442 62.100 -0.001 0.000 1.142 174 T CB -0.295 68.575 68.868 0.003 0.000 0.861 174 T HN 0.264 nan 8.240 nan 0.000 0.456 175 L N -0.230 120.966 121.223 -0.045 0.000 2.478 175 L HA 0.180 4.516 4.340 -0.006 0.000 0.223 175 L C 1.990 178.802 176.870 -0.097 0.000 1.140 175 L CA 0.699 55.505 54.840 -0.056 0.000 0.842 175 L CB -0.135 41.905 42.059 -0.033 0.000 0.953 175 L HN 0.541 nan 8.230 nan 0.000 0.452 176 G N -2.048 106.706 108.800 -0.077 0.000 2.205 176 G HA2 -0.176 3.780 3.960 -0.006 0.000 0.180 176 G HA3 -0.176 3.780 3.960 -0.006 0.000 0.180 176 G C 0.157 174.958 174.900 -0.166 0.000 1.004 176 G CA -0.660 44.362 45.100 -0.130 0.000 0.670 176 G HN 0.319 nan 8.290 nan 0.000 0.496 177 H N 0.866 119.921 119.070 -0.025 0.000 2.764 177 H HA 0.467 5.020 4.556 -0.006 0.000 0.341 177 H C 0.827 176.161 175.328 0.011 0.000 1.072 177 H CA 1.084 57.124 56.048 -0.014 0.000 1.444 177 H CB 1.633 31.385 29.762 -0.016 0.000 1.458 177 H HN 0.186 nan 8.280 nan 0.000 0.572 178 S N 1.774 117.546 115.700 0.120 0.000 2.613 178 S HA 0.071 4.537 4.470 -0.006 0.000 0.235 178 S C 1.402 176.095 174.600 0.155 0.000 1.073 178 S CA -0.105 58.162 58.200 0.111 0.000 0.899 178 S CB 0.652 63.901 63.200 0.081 0.000 0.818 178 S HN 0.740 nan 8.310 nan 0.000 0.484 179 R N 1.686 122.250 120.500 0.106 0.000 2.239 179 R HA 0.767 5.104 4.340 -0.006 0.000 0.332 179 R C -0.825 175.431 176.300 -0.073 0.000 0.988 179 R CA -0.313 55.790 56.100 0.005 0.000 0.859 179 R CB -0.622 29.515 30.300 -0.271 0.000 1.148 179 R HN 0.390 nan 8.270 nan 0.000 0.482 180 I N 2.207 122.844 120.570 0.112 0.000 2.418 180 I HA 0.607 4.773 4.170 -0.006 0.000 0.287 180 I C 0.480 176.790 176.117 0.322 0.000 1.008 180 I CA -1.141 60.261 61.300 0.170 0.000 1.104 180 I CB 2.033 40.207 38.000 0.290 0.000 1.264 180 I HN 0.753 nan 8.210 nan 0.000 0.438 181 A N 6.060 128.945 122.820 0.109 0.000 2.242 181 A HA 0.804 5.120 4.320 -0.006 0.000 0.304 181 A C -1.212 176.384 177.584 0.020 0.000 1.100 181 A CA -0.269 51.857 52.037 0.149 0.000 0.860 181 A CB 1.087 20.085 19.000 -0.003 0.000 1.168 181 A HN 0.628 nan 8.150 nan 0.000 0.503 182 F N -0.081 119.735 119.950 -0.223 0.000 2.689 182 F HA 0.523 5.046 4.527 -0.007 0.000 0.332 182 F C -1.201 174.480 175.800 -0.198 0.000 1.209 182 F CA -0.480 57.254 58.000 -0.443 0.000 1.028 182 F CB 1.186 39.569 39.000 -1.028 0.000 1.291 182 F HN 0.394 nan 8.300 nan 0.000 0.500 183 I N 5.098 125.363 120.570 -0.509 0.000 2.304 183 I HA 0.267 4.434 4.170 -0.006 0.000 0.291 183 I C 0.366 176.215 176.117 -0.447 0.000 1.018 183 I CA -0.201 60.914 61.300 -0.308 0.000 1.260 183 I CB 1.321 39.185 38.000 -0.226 0.000 1.390 183 I HN 0.527 nan 8.210 nan 0.000 0.475 184 S N 3.819 119.468 115.700 -0.085 0.000 2.713 184 S HA 0.633 5.100 4.470 -0.006 0.000 0.277 184 S C 0.594 175.162 174.600 -0.053 0.000 1.168 184 S CA -0.321 57.930 58.200 0.084 0.000 0.994 184 S CB 1.350 64.734 63.200 0.308 0.000 1.054 184 S HN 0.719 nan 8.310 nan 0.000 0.555 185 G N 0.653 109.374 108.800 -0.132 0.000 2.529 185 G HA2 0.334 4.291 3.960 -0.006 0.000 0.277 185 G HA3 0.334 4.291 3.960 -0.006 0.000 0.277 185 G C 0.232 174.929 174.900 -0.340 0.000 1.383 185 G CA 0.079 44.835 45.100 -0.573 0.000 1.050 185 G HN 0.899 nan 8.290 nan 0.000 0.526 186 T N -3.054 111.259 114.554 -0.402 0.000 2.802 186 T HA 0.399 4.746 4.350 -0.006 0.000 0.305 186 T C 1.766 176.409 174.700 -0.094 0.000 1.053 186 T CA 0.494 62.482 62.100 -0.187 0.000 1.058 186 T CB 1.111 69.888 68.868 -0.151 0.000 0.988 186 T HN 0.998 nan 8.240 nan 0.000 0.539 187 A N 1.954 124.749 122.820 -0.041 0.000 1.917 187 A HA -0.041 4.276 4.320 -0.006 0.000 0.219 187 A C 2.270 179.858 177.584 0.007 0.000 1.182 187 A CA 1.827 53.860 52.037 -0.007 0.000 0.633 187 A CB -1.042 17.956 19.000 -0.003 0.000 0.819 187 A HN 1.057 nan 8.150 nan 0.000 0.448 188 I N -4.278 116.295 120.570 0.004 0.000 3.684 188 I HA 0.136 4.302 4.170 -0.006 0.000 0.304 188 I C 0.558 176.692 176.117 0.029 0.000 1.278 188 I CA 0.001 61.310 61.300 0.015 0.000 1.272 188 I CB -0.463 37.542 38.000 0.009 0.000 1.029 188 I HN 0.204 nan 8.210 nan 0.000 0.458 189 H N 4.089 123.129 119.070 -0.049 0.000 2.562 189 H HA 0.125 4.677 4.556 -0.007 0.000 0.314 189 H C 0.530 175.886 175.328 0.046 0.000 1.079 189 H CA -0.022 56.016 56.048 -0.017 0.000 1.349 189 H CB 1.293 30.968 29.762 -0.144 0.000 1.432 189 H HN 0.390 nan 8.280 nan 0.000 0.479 190 D N 2.367 122.882 120.400 0.193 0.000 2.183 190 D HA -0.127 4.510 4.640 -0.006 0.000 0.203 190 D C 1.060 177.547 176.300 0.311 0.000 0.969 190 D CA 0.714 54.831 54.000 0.196 0.000 0.842 190 D CB -0.151 40.703 40.800 0.091 0.000 0.957 190 D HN 0.434 nan 8.370 nan 0.000 0.484 191 T N 1.019 115.910 114.554 0.562 0.000 2.746 191 T HA -0.029 4.317 4.350 -0.006 0.000 0.267 191 T C 2.203 177.144 174.700 0.401 0.000 1.039 191 T CA 1.740 64.102 62.100 0.436 0.000 1.142 191 T CB -0.345 68.796 68.868 0.456 0.000 0.866 191 T HN 0.377 nan 8.240 nan 0.000 0.444 192 A N 1.581 124.660 122.820 0.432 0.000 1.877 192 A HA -0.151 4.165 4.320 -0.006 0.000 0.216 192 A C 2.396 180.121 177.584 0.236 0.000 1.186 192 A CA 1.203 53.427 52.037 0.312 0.000 0.620 192 A CB -0.561 18.441 19.000 0.003 0.000 0.822 192 A HN 0.320 nan 8.150 nan 0.000 0.443 193 Q N -0.302 119.602 119.800 0.174 0.000 2.135 193 Q HA -0.155 4.181 4.340 -0.006 0.000 0.204 193 Q C 2.201 178.254 176.000 0.089 0.000 0.981 193 Q CA 1.523 57.388 55.803 0.103 0.000 0.856 193 Q CB -0.375 28.411 28.738 0.080 0.000 0.902 193 Q HN 0.691 nan 8.270 nan 0.000 0.425 194 R N 0.074 120.649 120.500 0.125 0.000 2.115 194 R HA -0.020 4.317 4.340 -0.006 0.000 0.230 194 R C 2.358 178.720 176.300 0.103 0.000 1.111 194 R CA 0.820 56.980 56.100 0.100 0.000 0.976 194 R CB -0.045 30.321 30.300 0.110 0.000 0.870 194 R HN 0.186 nan 8.270 nan 0.000 0.445 195 R N 0.459 121.058 120.500 0.165 0.000 2.073 195 R HA -0.048 4.288 4.340 -0.006 0.000 0.229 195 R C 2.266 178.642 176.300 0.127 0.000 1.120 195 R CA 0.885 57.116 56.100 0.218 0.000 0.967 195 R CB -0.120 30.385 30.300 0.343 0.000 0.862 195 R HN 0.081 nan 8.270 nan 0.000 0.436 196 K N 1.515 121.874 120.400 -0.069 0.000 2.057 196 K HA -0.201 4.115 4.320 -0.006 0.000 0.207 196 K C 1.619 178.082 176.600 -0.229 0.000 1.049 196 K CA 1.668 57.549 56.287 -0.677 0.000 0.931 196 K CB 0.097 32.303 32.500 -0.491 0.000 0.714 196 K HN 0.179 nan 8.250 nan 0.000 0.440 197 E N -0.641 119.513 120.200 -0.076 0.000 2.077 197 E HA -0.148 4.198 4.350 -0.006 0.000 0.193 197 E C 1.962 178.558 176.600 -0.007 0.000 0.989 197 E CA 1.115 57.497 56.400 -0.031 0.000 0.800 197 E CB -0.227 29.472 29.700 -0.002 0.000 0.746 197 E HN 0.534 nan 8.360 nan 0.000 0.452 198 G N 0.496 109.317 108.800 0.035 0.000 2.442 198 G HA2 -0.313 3.644 3.960 -0.006 0.000 0.219 198 G HA3 -0.313 3.644 3.960 -0.006 0.000 0.219 198 G C 1.410 176.361 174.900 0.085 0.000 1.141 198 G CA 1.058 46.197 45.100 0.065 0.000 0.763 198 G HN 0.373 nan 8.290 nan 0.000 0.554 199 Y N 0.865 121.135 120.300 -0.050 0.000 2.153 199 Y HA 0.088 4.633 4.550 -0.009 0.000 0.289 199 Y C 2.510 178.384 175.900 -0.045 0.000 1.127 199 Y CA 1.201 59.285 58.100 -0.027 0.000 1.131 199 Y CB -0.300 38.107 38.460 -0.089 0.000 0.995 199 Y HN 0.080 nan 8.280 nan 0.000 0.505 200 L N 0.476 121.510 121.223 -0.316 0.000 2.046 200 L HA -0.212 4.125 4.340 -0.006 0.000 0.208 200 L C 2.456 179.189 176.870 -0.229 0.000 1.077 200 L CA 1.933 56.545 54.840 -0.381 0.000 0.747 200 L CB -0.556 41.397 42.059 -0.177 0.000 0.896 200 L HN 0.307 nan 8.230 nan 0.000 0.432 201 E N -0.629 119.497 120.200 -0.124 0.000 2.077 201 E HA -0.183 4.164 4.350 -0.006 0.000 0.193 201 E C 2.108 178.666 176.600 -0.069 0.000 0.989 201 E CA 1.769 58.124 56.400 -0.075 0.000 0.800 201 E CB -0.045 29.634 29.700 -0.035 0.000 0.746 201 E HN 0.421 nan 8.360 nan 0.000 0.452 202 T N 1.397 115.914 114.554 -0.061 0.000 2.788 202 T HA -0.136 4.211 4.350 -0.006 0.000 0.268 202 T C 1.878 176.544 174.700 -0.057 0.000 1.044 202 T CA 0.779 62.860 62.100 -0.032 0.000 1.139 202 T CB -0.144 68.733 68.868 0.014 0.000 0.867 202 T HN 0.084 nan 8.240 nan 0.000 0.454 203 L N 0.709 121.851 121.223 -0.134 0.000 1.976 203 L HA -0.100 4.236 4.340 -0.006 0.000 0.209 203 L C 3.149 179.969 176.870 -0.083 0.000 1.071 203 L CA 1.394 56.157 54.840 -0.128 0.000 0.746 203 L CB -0.890 41.020 42.059 -0.248 0.000 0.890 203 L HN 0.249 nan 8.230 nan 0.000 0.432 204 A N -0.461 122.300 122.820 -0.098 0.000 1.903 204 A HA -0.266 4.050 4.320 -0.006 0.000 0.219 204 A C 2.468 180.028 177.584 -0.039 0.000 1.191 204 A CA 2.488 54.486 52.037 -0.064 0.000 0.638 204 A CB -0.827 18.134 19.000 -0.065 0.000 0.823 204 A HN 0.414 nan 8.150 nan 0.000 0.451 205 S N -0.900 114.779 115.700 -0.034 0.000 2.423 205 S HA 0.093 4.559 4.470 -0.006 0.000 0.231 205 S C 1.861 176.455 174.600 -0.010 0.000 1.014 205 S CA 0.949 59.138 58.200 -0.018 0.000 0.965 205 S CB -0.227 62.966 63.200 -0.012 0.000 0.785 205 S HN 0.808 nan 8.310 nan 0.000 0.495 206 A N 0.050 122.864 122.820 -0.010 0.000 2.275 206 A HA 0.536 4.852 4.320 -0.006 0.000 0.212 206 A C 1.389 178.974 177.584 0.001 0.000 1.201 206 A CA 0.541 52.578 52.037 0.001 0.000 0.843 206 A CB -0.496 18.509 19.000 0.009 0.000 0.873 206 A HN 0.792 nan 8.150 nan 0.000 0.492 207 G N -0.712 108.084 108.800 -0.007 0.000 2.182 207 G HA2 -0.187 3.770 3.960 -0.006 0.000 0.248 207 G HA3 -0.187 3.770 3.960 -0.006 0.000 0.248 207 G C -0.145 174.757 174.900 0.002 0.000 1.042 207 G CA 0.398 45.495 45.100 -0.005 0.000 0.775 207 G HN 0.456 nan 8.290 nan 0.000 0.501 208 L N -0.952 120.271 121.223 0.000 0.000 2.330 208 L HA 0.935 5.272 4.340 -0.006 0.000 0.271 208 L C 0.923 177.794 176.870 0.003 0.000 1.013 208 L CA -0.872 53.981 54.840 0.021 0.000 0.816 208 L CB 1.430 43.514 42.059 0.042 0.000 1.287 208 L HN 0.386 nan 8.230 nan 0.000 0.435 209 R N 0.733 121.251 120.500 0.029 0.000 2.573 209 R HA 0.782 5.119 4.340 -0.006 0.000 0.272 209 R C -0.384 175.927 176.300 0.019 0.000 1.009 209 R CA -0.407 55.683 56.100 -0.016 0.000 1.059 209 R CB 1.597 31.866 30.300 -0.052 0.000 1.112 209 R HN 0.640 nan 8.270 nan 0.000 0.517 210 S N -0.803 114.854 115.700 -0.072 0.000 2.548 210 S HA 0.639 5.105 4.470 -0.006 0.000 0.276 210 S C -0.693 173.750 174.600 -0.262 0.000 1.129 210 S CA 0.338 58.514 58.200 -0.040 0.000 0.931 210 S CB 1.408 64.664 63.200 0.094 0.000 1.068 210 S HN 1.288 nan 8.310 nan 0.000 0.480 211 E N 1.694 121.539 120.200 -0.592 0.000 2.202 211 E HA 0.748 5.094 4.350 -0.006 0.000 0.272 211 E C 1.181 177.617 176.600 -0.273 0.000 0.951 211 E CA -0.374 55.680 56.400 -0.577 0.000 0.813 211 E CB 1.045 30.140 29.700 -1.008 0.000 1.151 211 E HN 1.245 nan 8.360 nan 0.000 0.398 212 A N 1.139 123.869 122.820 -0.150 0.000 1.971 212 A HA -0.007 4.310 4.320 -0.006 0.000 0.222 212 A C 2.457 180.057 177.584 0.027 0.000 1.182 212 A CA 2.977 54.993 52.037 -0.034 0.000 0.649 212 A CB -0.813 18.166 19.000 -0.035 0.000 0.818 212 A HN 1.613 nan 8.150 nan 0.000 0.458 213 A N -2.486 120.333 122.820 -0.002 0.000 2.168 213 A HA 0.010 4.327 4.320 -0.006 0.000 0.215 213 A C 1.480 179.274 177.584 0.351 0.000 1.152 213 A CA 1.021 53.137 52.037 0.131 0.000 0.716 213 A CB -0.563 18.510 19.000 0.122 0.000 0.794 213 A HN 0.748 nan 8.150 nan 0.000 0.465 214 W N -1.022 120.322 121.300 0.073 0.000 3.278 214 W HA 0.403 5.062 4.660 -0.001 0.000 0.308 214 W C -0.281 176.309 176.519 0.118 0.000 1.253 214 W CA -0.671 56.731 57.345 0.095 0.000 1.759 214 W CB -0.435 29.099 29.460 0.124 0.000 1.093 214 W HN -0.057 nan 8.180 nan 0.000 0.648 215 V N 1.516 121.615 119.914 0.308 0.000 2.409 215 V HA 0.369 4.486 4.120 -0.006 0.000 0.290 215 V C -0.501 175.698 176.094 0.175 0.000 1.017 215 V CA -0.847 61.604 62.300 0.252 0.000 0.841 215 V CB 2.112 34.079 31.823 0.239 0.000 1.003 215 V HN -0.365 nan 8.190 nan 0.000 0.426 216 V N 3.837 123.842 119.914 0.152 0.000 2.407 216 V HA 0.429 4.546 4.120 -0.006 0.000 0.291 216 V C -0.385 175.755 176.094 0.076 0.000 1.018 216 V CA -0.864 61.491 62.300 0.093 0.000 0.842 216 V CB 1.880 33.739 31.823 0.060 0.000 0.996 216 V HN 0.755 nan 8.190 nan 0.000 0.426 217 D N 3.280 123.715 120.400 0.058 0.000 2.424 217 D HA 0.552 5.188 4.640 -0.006 0.000 0.244 217 D C 0.513 176.805 176.300 -0.013 0.000 1.134 217 D CA 0.628 54.643 54.000 0.024 0.000 0.881 217 D CB 2.236 43.042 40.800 0.012 0.000 1.191 217 D HN 0.688 nan 8.370 nan 0.000 0.445 218 A N 1.459 124.246 122.820 -0.054 0.000 1.677 218 A HA 0.737 5.054 4.320 -0.006 0.000 0.149 218 A C 0.515 178.030 177.584 -0.115 0.000 1.624 218 A CA 0.673 52.671 52.037 -0.066 0.000 1.596 218 A CB 0.517 19.484 19.000 -0.056 0.000 1.396 218 A HN 0.741 nan 8.150 nan 0.000 1.088 219 G N -2.796 105.907 108.800 -0.160 0.000 2.320 219 G HA2 0.318 4.275 3.960 -0.006 0.000 0.297 219 G HA3 0.318 4.275 3.960 -0.006 0.000 0.297 219 G C -0.482 174.363 174.900 -0.092 0.000 1.344 219 G CA -0.107 44.857 45.100 -0.226 0.000 0.851 219 G HN 0.528 nan 8.290 nan 0.000 0.567 220 W N 0.025 121.286 121.300 -0.066 0.000 2.576 220 W HA 0.224 4.884 4.660 -0.001 0.000 0.270 220 W C 1.071 177.543 176.519 -0.077 0.000 1.255 220 W CA 0.110 57.403 57.345 -0.086 0.000 1.314 220 W CB 0.473 29.881 29.460 -0.086 0.000 1.101 220 W HN 0.277 nan 8.180 nan 0.000 0.595 221 E N -0.028 120.265 120.200 0.156 0.000 2.280 221 E HA 0.241 4.587 4.350 -0.006 0.000 0.261 221 E C 1.077 177.689 176.600 0.020 0.000 1.088 221 E CA 0.129 56.572 56.400 0.071 0.000 0.915 221 E CB 0.901 30.633 29.700 0.054 0.000 1.141 221 E HN -0.082 nan 8.360 nan 0.000 0.433 222 A N 1.769 124.586 122.820 -0.006 0.000 1.865 222 A HA -0.260 4.057 4.320 -0.006 0.000 0.217 222 A C 1.536 179.105 177.584 -0.025 0.000 1.191 222 A CA 2.460 54.481 52.037 -0.027 0.000 0.623 222 A CB -0.805 18.172 19.000 -0.039 0.000 0.826 222 A HN 0.695 nan 8.150 nan 0.000 0.444 223 D N 0.403 120.793 120.400 -0.017 0.000 2.149 223 D HA -0.048 4.588 4.640 -0.006 0.000 0.198 223 D C 1.764 178.053 176.300 -0.019 0.000 0.990 223 D CA 1.705 55.694 54.000 -0.018 0.000 0.839 223 D CB -0.788 40.005 40.800 -0.012 0.000 0.948 223 D HN 0.426 nan 8.370 nan 0.000 0.460 224 A N 0.868 123.678 122.820 -0.017 0.000 1.877 224 A HA 0.094 4.411 4.320 -0.006 0.000 0.216 224 A C 2.489 180.054 177.584 -0.030 0.000 1.186 224 A CA 2.021 54.044 52.037 -0.024 0.000 0.620 224 A CB -1.424 17.558 19.000 -0.029 0.000 0.822 224 A HN 0.378 nan 8.150 nan 0.000 0.443 225 G N -0.693 108.088 108.800 -0.032 0.000 2.440 225 G HA2 -0.179 3.778 3.960 -0.006 0.000 0.218 225 G HA3 -0.179 3.778 3.960 -0.006 0.000 0.218 225 G C 1.837 176.709 174.900 -0.047 0.000 1.154 225 G CA 1.400 46.472 45.100 -0.047 0.000 0.767 225 G HN 0.487 nan 8.290 nan 0.000 0.552 226 S N 0.935 116.610 115.700 -0.041 0.000 2.355 226 S HA 0.035 4.502 4.470 -0.006 0.000 0.222 226 S C 2.805 177.388 174.600 -0.029 0.000 1.031 226 S CA 1.159 59.334 58.200 -0.041 0.000 0.993 226 S CB -0.390 62.786 63.200 -0.039 0.000 0.859 226 S HN 0.583 nan 8.310 nan 0.000 0.453 227 A N 1.530 124.338 122.820 -0.021 0.000 1.933 227 A HA 0.121 4.437 4.320 -0.006 0.000 0.218 227 A C 2.325 179.906 177.584 -0.004 0.000 1.175 227 A CA 1.679 53.710 52.037 -0.010 0.000 0.628 227 A CB -1.013 17.982 19.000 -0.009 0.000 0.814 227 A HN 0.504 nan 8.150 nan 0.000 0.444 228 A N -0.382 122.430 122.820 -0.013 0.000 1.902 228 A HA -0.036 4.281 4.320 -0.006 0.000 0.217 228 A C 2.141 179.725 177.584 0.001 0.000 1.181 228 A CA 1.554 53.587 52.037 -0.007 0.000 0.623 228 A CB -0.553 18.431 19.000 -0.025 0.000 0.818 228 A HN 0.473 nan 8.150 nan 0.000 0.443 229 L N 0.316 121.530 121.223 -0.015 0.000 2.017 229 L HA -0.185 4.151 4.340 -0.006 0.000 0.208 229 L C 1.984 178.872 176.870 0.030 0.000 1.073 229 L CA 2.105 56.938 54.840 -0.011 0.000 0.745 229 L CB -1.476 40.558 42.059 -0.042 0.000 0.894 229 L HN 0.385 nan 8.230 nan 0.000 0.432 230 N N -0.241 118.471 118.700 0.021 0.000 2.037 230 N HA -0.193 4.544 4.740 -0.006 0.000 0.196 230 N C 1.664 177.239 175.510 0.108 0.000 1.034 230 N CA 2.333 55.420 53.050 0.062 0.000 0.861 230 N CB -0.467 38.037 38.487 0.028 0.000 1.039 230 N HN 0.394 nan 8.380 nan 0.000 0.427 231 T N 2.120 116.714 114.554 0.067 0.000 2.720 231 T HA -0.078 4.268 4.350 -0.006 0.000 0.268 231 T C 2.163 176.911 174.700 0.080 0.000 1.037 231 T CA 0.823 62.963 62.100 0.067 0.000 1.144 231 T CB -0.269 68.628 68.868 0.049 0.000 0.864 231 T HN 0.183 nan 8.240 nan 0.000 0.444 232 L N -0.614 120.658 121.223 0.081 0.000 2.093 232 L HA -0.032 4.304 4.340 -0.006 0.000 0.208 232 L C 2.375 179.297 176.870 0.088 0.000 1.085 232 L CA 1.248 56.135 54.840 0.079 0.000 0.755 232 L CB -0.557 41.531 42.059 0.049 0.000 0.904 232 L HN 0.246 nan 8.230 nan 0.000 0.435 233 Y N 1.122 121.416 120.300 -0.010 0.000 2.200 233 Y HA -0.276 4.270 4.550 -0.006 0.000 0.290 233 Y C 2.852 178.754 175.900 0.003 0.000 1.137 233 Y CA 2.205 60.297 58.100 -0.012 0.000 1.163 233 Y CB -0.352 38.097 38.460 -0.018 0.000 0.988 233 Y HN 0.029 nan 8.280 nan 0.000 0.518 234 R N 0.157 120.699 120.500 0.069 0.000 2.115 234 R HA 0.110 4.447 4.340 -0.006 0.000 0.230 234 R C 2.285 178.563 176.300 -0.037 0.000 1.111 234 R CA 1.626 57.721 56.100 -0.007 0.000 0.976 234 R CB -1.778 28.568 30.300 0.076 0.000 0.870 234 R HN 0.575 nan 8.270 nan 0.000 0.445 235 G N -2.213 106.590 108.800 0.005 0.000 2.748 235 G HA2 0.388 4.345 3.960 -0.006 0.000 0.204 235 G HA3 0.388 4.345 3.960 -0.006 0.000 0.204 235 G C 1.125 176.062 174.900 0.062 0.000 1.095 235 G CA 0.770 45.889 45.100 0.032 0.000 0.775 235 G HN 0.878 nan 8.290 nan 0.000 0.531 236 A N 0.470 123.333 122.820 0.072 0.000 2.606 236 A HA 0.431 4.748 4.320 -0.006 0.000 0.290 236 A C 0.611 178.223 177.584 0.048 0.000 1.174 236 A CA -0.200 51.927 52.037 0.150 0.000 0.958 236 A CB -0.448 18.703 19.000 0.252 0.000 1.194 236 A HN 0.161 nan 8.150 nan 0.000 0.526 237 N N -0.494 118.185 118.700 -0.035 0.000 2.698 237 N HA -0.191 4.546 4.740 -0.006 0.000 0.258 237 N C -0.195 175.252 175.510 -0.104 0.000 0.978 237 N CA 0.635 53.620 53.050 -0.108 0.000 0.777 237 N CB -1.372 37.079 38.487 -0.060 0.000 0.907 237 N HN 0.598 nan 8.380 nan 0.000 0.543 238 L N -0.050 121.122 121.223 -0.086 0.000 2.529 238 L HA 0.253 4.589 4.340 -0.006 0.000 0.287 238 L C 1.561 178.436 176.870 0.009 0.000 1.241 238 L CA 1.597 56.408 54.840 -0.047 0.000 0.857 238 L CB 0.005 42.085 42.059 0.036 0.000 1.113 238 L HN 0.543 nan 8.230 nan 0.000 0.504 239 G N 1.418 110.213 108.800 -0.008 0.000 2.269 239 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.277 239 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.277 239 G C 0.124 175.036 174.900 0.020 0.000 1.008 239 G CA 1.045 46.158 45.100 0.023 0.000 0.774 239 G HN 1.041 nan 8.290 nan 0.000 0.511 240 K N -2.221 118.169 120.400 -0.017 0.000 2.509 240 K HA 1.012 5.328 4.320 -0.006 0.000 0.266 240 K C -0.722 175.863 176.600 -0.025 0.000 0.987 240 K CA 0.150 56.425 56.287 -0.020 0.000 0.868 240 K CB 0.154 32.629 32.500 -0.042 0.000 1.421 240 K HN 0.868 nan 8.250 nan 0.000 0.444 241 P HA -0.369 nan 4.420 nan 0.000 0.224 241 P C 1.325 178.631 177.300 0.011 0.000 1.130 241 P CA 3.822 66.922 63.100 -0.001 0.000 0.976 241 P CB -0.818 30.884 31.700 0.002 0.000 0.781 242 D N -2.056 118.358 120.400 0.024 0.000 2.305 242 D HA 0.360 4.997 4.640 -0.006 0.000 0.206 242 D C 1.321 177.662 176.300 0.068 0.000 0.974 242 D CA 0.878 54.920 54.000 0.069 0.000 0.871 242 D CB -0.511 40.345 40.800 0.093 0.000 0.947 242 D HN 0.784 nan 8.370 nan 0.000 0.516 243 G N 0.602 109.389 108.800 -0.023 0.000 2.599 243 G HA2 0.475 4.432 3.960 -0.006 0.000 0.264 243 G HA3 0.475 4.432 3.960 -0.006 0.000 0.264 243 G C -2.348 172.326 174.900 -0.376 0.000 1.200 243 G CA -0.675 44.327 45.100 -0.164 0.000 0.896 243 G HN 0.174 nan 8.290 nan 0.000 0.536 244 P HA 0.031 nan 4.420 nan 0.000 0.265 244 P C 0.758 177.901 177.300 -0.262 0.000 1.187 244 P CA 0.350 63.067 63.100 -0.639 0.000 0.766 244 P CB 0.702 31.969 31.700 -0.721 0.000 0.820 245 T N -1.293 113.184 114.554 -0.127 0.000 3.069 245 T HA 0.529 4.875 4.350 -0.006 0.000 0.252 245 T C 0.480 175.193 174.700 0.023 0.000 1.053 245 T CA -0.037 62.075 62.100 0.020 0.000 0.964 245 T CB 0.163 69.116 68.868 0.142 0.000 1.005 245 T HN 0.607 nan 8.240 nan 0.000 0.532 246 A N 0.190 122.939 122.820 -0.118 0.000 2.606 246 A HA 0.806 5.123 4.320 -0.006 0.000 0.293 246 A C -1.665 175.821 177.584 -0.164 0.000 1.082 246 A CA -0.776 51.110 52.037 -0.252 0.000 0.685 246 A CB 1.963 20.581 19.000 -0.636 0.000 1.284 246 A HN 0.616 nan 8.150 nan 0.000 0.408 247 V N 1.086 120.910 119.914 -0.151 0.000 2.777 247 V HA 0.637 4.753 4.120 -0.006 0.000 0.306 247 V C -1.402 174.605 176.094 -0.145 0.000 1.112 247 V CA -0.420 61.803 62.300 -0.129 0.000 0.917 247 V CB 1.961 33.706 31.823 -0.131 0.000 1.018 247 V HN 1.006 nan 8.190 nan 0.000 0.426 248 V N 6.874 126.679 119.914 -0.181 0.000 2.435 248 V HA 0.608 4.725 4.120 -0.006 0.000 0.290 248 V C -0.292 175.507 176.094 -0.492 0.000 1.030 248 V CA -0.415 61.752 62.300 -0.222 0.000 0.881 248 V CB 1.831 33.611 31.823 -0.070 0.000 0.983 248 V HN 0.689 nan 8.190 nan 0.000 0.445 249 V N 3.790 123.468 119.914 -0.393 0.000 2.495 249 V HA 0.507 4.624 4.120 -0.006 0.000 0.298 249 V C 0.928 176.815 176.094 -0.345 0.000 1.031 249 V CA 0.073 62.119 62.300 -0.422 0.000 0.871 249 V CB 1.467 33.148 31.823 -0.238 0.000 0.988 249 V HN 0.953 nan 8.190 nan 0.000 0.432 250 A N 3.258 125.868 122.820 -0.350 0.000 2.014 250 A HA 0.142 4.459 4.320 -0.006 0.000 0.218 250 A C 1.203 178.808 177.584 0.035 0.000 1.163 250 A CA 1.318 53.304 52.037 -0.084 0.000 0.652 250 A CB 0.064 19.152 19.000 0.146 0.000 0.808 250 A HN 0.700 nan 8.150 nan 0.000 0.449 251 S N -2.712 113.010 115.700 0.037 0.000 2.595 251 S HA 0.409 4.875 4.470 -0.006 0.000 0.281 251 S C 0.721 175.272 174.600 -0.082 0.000 1.117 251 S CA 0.058 58.208 58.200 -0.085 0.000 0.873 251 S CB 1.769 64.871 63.200 -0.163 0.000 1.108 251 S HN 0.539 nan 8.310 nan 0.000 0.477 252 V N 3.573 123.410 119.914 -0.128 0.000 2.343 252 V HA -0.103 4.014 4.120 -0.006 0.000 0.247 252 V C 1.698 177.726 176.094 -0.110 0.000 1.051 252 V CA 2.430 64.657 62.300 -0.122 0.000 1.036 252 V CB -0.859 30.881 31.823 -0.138 0.000 0.654 252 V HN 0.864 nan 8.190 nan 0.000 0.451 253 N N 1.175 119.818 118.700 -0.094 0.000 2.120 253 N HA -0.094 4.643 4.740 -0.006 0.000 0.188 253 N C 1.897 177.374 175.510 -0.055 0.000 1.024 253 N CA 1.835 54.837 53.050 -0.079 0.000 0.852 253 N CB -0.840 37.616 38.487 -0.051 0.000 1.003 253 N HN 0.603 nan 8.380 nan 0.000 0.424 254 A N 0.846 123.652 122.820 -0.022 0.000 1.940 254 A HA -0.015 4.301 4.320 -0.006 0.000 0.219 254 A C 2.320 179.863 177.584 -0.068 0.000 1.176 254 A CA 2.000 54.020 52.037 -0.028 0.000 0.631 254 A CB -0.870 18.131 19.000 0.000 0.000 0.814 254 A HN 0.328 nan 8.150 nan 0.000 0.446 255 A N -0.754 122.014 122.820 -0.086 0.000 1.969 255 A HA 0.063 4.379 4.320 -0.006 0.000 0.218 255 A C 2.181 179.703 177.584 -0.102 0.000 1.169 255 A CA 1.621 53.595 52.037 -0.105 0.000 0.635 255 A CB -0.714 18.217 19.000 -0.115 0.000 0.810 255 A HN 0.371 nan 8.150 nan 0.000 0.445 256 V N -0.203 119.648 119.914 -0.104 0.000 2.427 256 V HA -0.139 3.977 4.120 -0.006 0.000 0.248 256 V C 2.785 178.825 176.094 -0.091 0.000 1.051 256 V CA 1.803 64.038 62.300 -0.108 0.000 1.048 256 V CB -1.280 30.464 31.823 -0.132 0.000 0.666 256 V HN 0.596 nan 8.190 nan 0.000 0.456 257 G N -0.332 108.421 108.800 -0.079 0.000 2.418 257 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.217 257 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.217 257 G C 1.741 176.598 174.900 -0.070 0.000 1.158 257 G CA 1.027 46.087 45.100 -0.066 0.000 0.771 257 G HN 0.593 nan 8.290 nan 0.000 0.545 258 A N 0.362 123.135 122.820 -0.078 0.000 1.897 258 A HA 0.145 4.462 4.320 -0.006 0.000 0.215 258 A C 2.320 179.852 177.584 -0.086 0.000 1.181 258 A CA 1.551 53.539 52.037 -0.081 0.000 0.620 258 A CB -0.424 18.521 19.000 -0.092 0.000 0.821 258 A HN 0.428 nan 8.150 nan 0.000 0.443 259 L N 0.375 121.543 121.223 -0.091 0.000 1.989 259 L HA -0.158 4.179 4.340 -0.006 0.000 0.211 259 L C 2.421 179.237 176.870 -0.091 0.000 1.071 259 L CA 2.862 57.645 54.840 -0.095 0.000 0.749 259 L CB -0.804 41.194 42.059 -0.101 0.000 0.890 259 L HN 0.288 nan 8.230 nan 0.000 0.431 260 S N -1.390 114.261 115.700 -0.083 0.000 2.402 260 S HA -0.127 4.340 4.470 -0.006 0.000 0.229 260 S C 1.745 176.298 174.600 -0.077 0.000 1.021 260 S CA 1.388 59.544 58.200 -0.073 0.000 0.974 260 S CB -0.512 62.650 63.200 -0.063 0.000 0.800 260 S HN 0.598 nan 8.310 nan 0.000 0.484 261 T N 2.398 116.903 114.554 -0.082 0.000 2.812 261 T HA 0.054 4.401 4.350 -0.006 0.000 0.264 261 T C 2.213 176.838 174.700 -0.125 0.000 1.042 261 T CA 1.097 63.140 62.100 -0.095 0.000 1.140 261 T CB -0.434 68.384 68.868 -0.084 0.000 0.870 261 T HN 0.459 nan 8.240 nan 0.000 0.445 262 A N 1.335 124.086 122.820 -0.116 0.000 1.902 262 A HA 0.011 4.327 4.320 -0.006 0.000 0.217 262 A C 2.262 179.772 177.584 -0.123 0.000 1.181 262 A CA 1.210 53.170 52.037 -0.127 0.000 0.623 262 A CB -0.826 18.117 19.000 -0.095 0.000 0.818 262 A HN 0.475 nan 8.150 nan 0.000 0.443 263 L N -1.261 119.901 121.223 -0.101 0.000 2.093 263 L HA -0.119 4.217 4.340 -0.006 0.000 0.208 263 L C 2.741 179.561 176.870 -0.084 0.000 1.085 263 L CA 1.557 56.346 54.840 -0.085 0.000 0.755 263 L CB -0.439 41.575 42.059 -0.075 0.000 0.904 263 L HN 0.436 nan 8.230 nan 0.000 0.435 264 R N 0.679 121.124 120.500 -0.092 0.000 2.120 264 R HA -0.128 4.208 4.340 -0.006 0.000 0.234 264 R C 2.176 178.404 176.300 -0.120 0.000 1.123 264 R CA 1.172 57.219 56.100 -0.089 0.000 0.975 264 R CB -0.124 30.127 30.300 -0.083 0.000 0.866 264 R HN 0.333 nan 8.270 nan 0.000 0.446 265 L N -0.717 120.394 121.223 -0.186 0.000 2.465 265 L HA 0.086 4.422 4.340 -0.006 0.000 0.224 265 L C 1.305 178.058 176.870 -0.194 0.000 1.145 265 L CA 0.856 55.526 54.840 -0.285 0.000 0.834 265 L CB 0.144 41.864 42.059 -0.564 0.000 0.944 265 L HN 0.657 nan 8.230 nan 0.000 0.451 266 G N -0.251 108.475 108.800 -0.124 0.000 2.176 266 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.232 266 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.232 266 G C 0.233 175.102 174.900 -0.050 0.000 0.986 266 G CA -0.467 44.593 45.100 -0.067 0.000 0.643 266 G HN 0.151 nan 8.290 nan 0.000 0.522 267 L N 1.235 122.414 121.223 -0.073 0.000 2.455 267 L HA 0.325 4.662 4.340 -0.006 0.000 0.272 267 L C 1.263 178.109 176.870 -0.040 0.000 1.174 267 L CA -0.289 54.528 54.840 -0.039 0.000 0.869 267 L CB 0.405 42.438 42.059 -0.044 0.000 1.130 267 L HN 0.176 nan 8.230 nan 0.000 0.474 268 R N 2.547 123.033 120.500 -0.023 0.000 2.390 268 R HA 0.437 4.773 4.340 -0.006 0.000 0.291 268 R C -0.885 175.393 176.300 -0.037 0.000 1.070 268 R CA -0.547 55.536 56.100 -0.029 0.000 1.014 268 R CB 1.177 31.470 30.300 -0.013 0.000 1.007 268 R HN 0.321 nan 8.270 nan 0.000 0.466 269 V N 4.934 124.812 119.914 -0.060 0.000 2.448 269 V HA 0.237 4.353 4.120 -0.006 0.000 0.295 269 V C -1.561 174.489 176.094 -0.073 0.000 1.025 269 V CA -1.327 60.933 62.300 -0.067 0.000 0.859 269 V CB 1.964 33.731 31.823 -0.093 0.000 0.988 269 V HN 0.797 nan 8.190 nan 0.000 0.431 270 P HA 0.172 nan 4.420 nan 0.000 0.261 270 P C 0.709 178.016 177.300 0.013 0.000 1.268 270 P CA 0.110 63.204 63.100 -0.010 0.000 0.833 270 P CB 0.819 32.526 31.700 0.011 0.000 1.231 271 E N 0.718 120.920 120.200 0.003 0.000 2.051 271 E HA -0.150 4.197 4.350 -0.006 0.000 0.192 271 E C 1.464 178.072 176.600 0.014 0.000 0.991 271 E CA 1.459 57.864 56.400 0.009 0.000 0.799 271 E CB -0.443 29.259 29.700 0.004 0.000 0.748 271 E HN 0.220 nan 8.360 nan 0.000 0.449 272 D N -0.722 119.683 120.400 0.008 0.000 2.249 272 D HA 0.078 4.715 4.640 -0.006 0.000 0.205 272 D C -0.086 176.224 176.300 0.017 0.000 0.962 272 D CA 0.441 54.449 54.000 0.013 0.000 0.860 272 D CB 0.509 41.316 40.800 0.012 0.000 0.955 272 D HN 0.005 nan 8.370 nan 0.000 0.505 273 L N 0.048 121.277 121.223 0.009 0.000 2.614 273 L HA 0.252 4.589 4.340 -0.006 0.000 0.264 273 L C -1.099 175.758 176.870 -0.021 0.000 0.940 273 L CA -0.293 54.543 54.840 -0.007 0.000 0.903 273 L CB 2.180 44.221 42.059 -0.030 0.000 1.306 273 L HN -0.369 nan 8.230 nan 0.000 0.410 274 S N 5.003 120.680 115.700 -0.038 0.000 2.586 274 S HA 0.760 5.226 4.470 -0.006 0.000 0.274 274 S C -0.398 174.128 174.600 -0.122 0.000 1.281 274 S CA -0.256 57.892 58.200 -0.087 0.000 1.035 274 S CB 0.678 63.770 63.200 -0.180 0.000 0.962 274 S HN 0.465 nan 8.310 nan 0.000 0.512 275 I N 2.423 122.941 120.570 -0.086 0.000 2.569 275 I HA 0.433 4.600 4.170 -0.006 0.000 0.290 275 I C -1.172 174.906 176.117 -0.065 0.000 1.088 275 I CA -0.797 60.449 61.300 -0.091 0.000 1.047 275 I CB 2.043 39.988 38.000 -0.093 0.000 1.237 275 I HN 0.236 nan 8.210 nan 0.000 0.421 276 V N 3.981 123.854 119.914 -0.069 0.000 2.588 276 V HA 0.763 4.879 4.120 -0.006 0.000 0.304 276 V C 0.340 176.380 176.094 -0.089 0.000 1.042 276 V CA -0.522 61.746 62.300 -0.053 0.000 0.877 276 V CB 1.781 33.603 31.823 -0.001 0.000 0.996 276 V HN 0.889 nan 8.190 nan 0.000 0.425 277 G N 3.179 111.923 108.800 -0.092 0.000 2.441 277 G HA2 0.786 4.742 3.960 -0.006 0.000 0.334 277 G HA3 0.786 4.742 3.960 -0.006 0.000 0.334 277 G C -0.971 173.875 174.900 -0.090 0.000 1.161 277 G CA -0.732 44.303 45.100 -0.107 0.000 0.935 277 G HN 0.610 nan 8.290 nan 0.000 0.488 278 I N 1.610 122.124 120.570 -0.093 0.000 2.392 278 I HA 0.300 4.467 4.170 -0.006 0.000 0.295 278 I C -0.165 175.886 176.117 -0.110 0.000 0.985 278 I CA -0.577 60.678 61.300 -0.076 0.000 1.221 278 I CB 1.297 39.272 38.000 -0.040 0.000 1.366 278 I HN 0.510 nan 8.210 nan 0.000 0.467 279 N N 2.612 121.253 118.700 -0.099 0.000 5.971 279 N HA -0.136 4.600 4.740 -0.006 0.000 0.390 279 N C -0.970 174.481 175.510 -0.099 0.000 1.130 279 N CA 0.494 53.479 53.050 -0.108 0.000 2.259 279 N CB -0.268 38.128 38.487 -0.151 0.000 0.654 279 N HN 0.665 nan 8.380 nan 0.000 0.614 280 T N 0.265 114.766 114.554 -0.088 0.000 2.993 280 T HA 0.743 5.090 4.350 -0.006 0.000 0.312 280 T C -0.305 174.354 174.700 -0.068 0.000 1.115 280 T CA -0.386 61.669 62.100 -0.075 0.000 1.027 280 T CB 2.166 71.004 68.868 -0.050 0.000 1.116 280 T HN 0.784 nan 8.240 nan 0.000 0.464 281 T N -1.235 113.267 114.554 -0.087 0.000 2.812 281 T HA 0.481 4.828 4.350 -0.006 0.000 0.294 281 T C 1.104 175.773 174.700 -0.052 0.000 1.159 281 T CA -1.093 60.959 62.100 -0.078 0.000 1.008 281 T CB 1.165 69.913 68.868 -0.201 0.000 1.289 281 T HN 0.812 nan 8.240 nan 0.000 0.514 282 W N 0.521 121.815 121.300 -0.011 0.000 2.350 282 W HA -0.087 4.570 4.660 -0.005 0.000 0.289 282 W C 0.918 177.434 176.519 -0.005 0.000 1.215 282 W CA 1.019 58.360 57.345 -0.006 0.000 1.236 282 W CB -1.525 27.934 29.460 -0.002 0.000 1.130 282 W HN 0.377 nan 8.180 nan 0.000 0.541 283 V N 2.700 122.094 119.914 -0.865 0.000 2.307 283 V HA -0.331 3.786 4.120 -0.006 0.000 0.245 283 V C 3.052 178.941 176.094 -0.342 0.000 1.045 283 V CA 2.974 64.744 62.300 -0.883 0.000 1.024 283 V CB -1.294 29.961 31.823 -0.947 0.000 0.651 283 V HN 0.377 nan 8.190 nan 0.000 0.449 284 S N -0.183 115.363 115.700 -0.256 0.000 2.402 284 S HA -0.214 4.253 4.470 -0.006 0.000 0.229 284 S C 1.588 176.140 174.600 -0.079 0.000 1.021 284 S CA 1.533 59.642 58.200 -0.151 0.000 0.974 284 S CB -0.449 62.670 63.200 -0.135 0.000 0.800 284 S HN 0.563 nan 8.310 nan 0.000 0.484 285 D N 0.971 121.347 120.400 -0.039 0.000 2.317 285 D HA 0.093 4.729 4.640 -0.006 0.000 0.211 285 D C 1.651 177.987 176.300 0.061 0.000 0.966 285 D CA 0.999 55.012 54.000 0.021 0.000 0.876 285 D CB -0.153 40.680 40.800 0.055 0.000 0.927 285 D HN 0.469 nan 8.370 nan 0.000 0.519 286 T N 0.293 114.891 114.554 0.073 0.000 2.953 286 T HA 0.035 4.381 4.350 -0.006 0.000 0.247 286 T C 1.206 175.968 174.700 0.104 0.000 1.029 286 T CA 0.259 62.442 62.100 0.138 0.000 1.144 286 T CB 0.229 69.271 68.868 0.290 0.000 0.870 286 T HN 0.034 nan 8.240 nan 0.000 0.446 287 V N 0.428 120.368 119.914 0.044 0.000 3.367 287 V HA 0.207 4.324 4.120 -0.006 0.000 0.304 287 V C -0.314 175.839 176.094 0.099 0.000 1.131 287 V CA -0.733 61.596 62.300 0.049 0.000 1.233 287 V CB -0.100 31.710 31.823 -0.021 0.000 1.021 287 V HN 0.412 nan 8.190 nan 0.000 0.497 288 Y N 4.021 124.318 120.300 -0.005 0.000 2.338 288 Y HA 0.753 5.299 4.550 -0.005 0.000 0.333 288 Y C -2.416 173.478 175.900 -0.011 0.000 0.968 288 Y CA -2.806 55.292 58.100 -0.003 0.000 1.123 288 Y CB 1.691 40.154 38.460 0.004 0.000 1.165 288 Y HN 0.774 nan 8.280 nan 0.000 0.452 289 P HA 0.328 nan 4.420 nan 0.000 0.271 289 P C -0.844 176.343 177.300 -0.188 0.000 1.216 289 P CA -0.240 62.500 63.100 -0.600 0.000 0.776 289 P CB 1.116 32.515 31.700 -0.502 0.000 0.881 290 A N 3.763 126.551 122.820 -0.055 0.000 2.477 290 A HA 0.218 4.534 4.320 -0.006 0.000 0.246 290 A C 0.368 177.921 177.584 -0.051 0.000 1.078 290 A CA -0.452 51.572 52.037 -0.021 0.000 0.770 290 A CB -0.361 18.656 19.000 0.028 0.000 1.011 290 A HN 0.643 nan 8.150 nan 0.000 0.494 291 L N 2.590 123.776 121.223 -0.063 0.000 2.361 291 L HA 0.123 4.459 4.340 -0.006 0.000 0.278 291 L C 0.653 177.486 176.870 -0.063 0.000 1.113 291 L CA -0.121 54.676 54.840 -0.072 0.000 0.849 291 L CB 0.710 42.716 42.059 -0.088 0.000 1.155 291 L HN 0.765 nan 8.230 nan 0.000 0.452 292 T N 2.430 116.949 114.554 -0.057 0.000 2.888 292 T HA 0.264 4.610 4.350 -0.006 0.000 0.301 292 T C 0.293 174.941 174.700 -0.086 0.000 1.001 292 T CA -0.127 61.929 62.100 -0.073 0.000 1.147 292 T CB 0.419 69.249 68.868 -0.064 0.000 0.931 292 T HN 0.780 nan 8.240 nan 0.000 0.541 293 T N -0.544 113.952 114.554 -0.096 0.000 2.841 293 T HA 0.645 4.992 4.350 -0.006 0.000 0.296 293 T C -0.893 173.756 174.700 -0.086 0.000 1.166 293 T CA -0.860 61.188 62.100 -0.087 0.000 1.007 293 T CB 1.287 70.106 68.868 -0.081 0.000 1.253 293 T HN 0.227 nan 8.240 nan 0.000 0.511 294 V N 1.713 121.586 119.914 -0.069 0.000 2.334 294 V HA 0.531 4.647 4.120 -0.006 0.000 0.281 294 V C 0.394 176.457 176.094 -0.051 0.000 1.016 294 V CA -0.886 61.382 62.300 -0.054 0.000 0.832 294 V CB 1.023 32.828 31.823 -0.030 0.000 0.999 294 V HN 0.935 nan 8.190 nan 0.000 0.439 295 R N 5.077 125.549 120.500 -0.046 0.000 2.298 295 R HA 0.582 4.918 4.340 -0.006 0.000 0.310 295 R C -1.004 175.275 176.300 -0.036 0.000 1.068 295 R CA -0.287 55.788 56.100 -0.043 0.000 0.957 295 R CB 0.532 30.811 30.300 -0.035 0.000 1.003 295 R HN 0.676 nan 8.270 nan 0.000 0.454 296 L N 6.076 127.274 121.223 -0.042 0.000 2.334 296 L HA 0.510 4.846 4.340 -0.006 0.000 0.272 296 L C -1.776 175.073 176.870 -0.036 0.000 1.020 296 L CA -2.385 52.434 54.840 -0.036 0.000 0.812 296 L CB 2.063 44.095 42.059 -0.044 0.000 1.264 296 L HN 0.624 nan 8.230 nan 0.000 0.439 297 P HA 0.150 nan 4.420 nan 0.000 0.231 297 P C 0.546 177.826 177.300 -0.034 0.000 1.811 297 P CA -0.106 62.977 63.100 -0.028 0.000 1.051 297 P CB 0.185 31.872 31.700 -0.020 0.000 1.951 298 L N 0.587 121.785 121.223 -0.042 0.000 2.156 298 L HA -0.143 4.193 4.340 -0.006 0.000 0.208 298 L C 2.828 179.668 176.870 -0.051 0.000 1.095 298 L CA 1.226 56.037 54.840 -0.048 0.000 0.770 298 L CB -0.679 41.346 42.059 -0.057 0.000 0.914 298 L HN 0.245 nan 8.230 nan 0.000 0.439 299 Q N 0.539 120.309 119.800 -0.050 0.000 2.016 299 Q HA -0.256 4.080 4.340 -0.006 0.000 0.200 299 Q C 2.366 178.334 176.000 -0.054 0.000 0.978 299 Q CA 1.501 57.268 55.803 -0.059 0.000 0.833 299 Q CB 0.061 28.767 28.738 -0.053 0.000 0.895 299 Q HN 0.187 nan 8.270 nan 0.000 0.427 300 R N 0.462 120.937 120.500 -0.041 0.000 2.103 300 R HA -0.188 4.149 4.340 -0.006 0.000 0.242 300 R C 2.208 178.487 176.300 -0.034 0.000 1.142 300 R CA 1.546 57.625 56.100 -0.034 0.000 0.960 300 R CB -0.868 29.418 30.300 -0.024 0.000 0.858 300 R HN 0.404 nan 8.270 nan 0.000 0.439 301 L N -0.191 121.013 121.223 -0.033 0.000 2.043 301 L HA -0.057 4.280 4.340 -0.006 0.000 0.212 301 L C 2.133 178.982 176.870 -0.034 0.000 1.075 301 L CA 2.447 57.270 54.840 -0.028 0.000 0.752 301 L CB -1.111 40.934 42.059 -0.025 0.000 0.891 301 L HN 0.349 nan 8.230 nan 0.000 0.432 302 G N -1.321 107.449 108.800 -0.049 0.000 2.459 302 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.217 302 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.217 302 G C 1.395 176.252 174.900 -0.071 0.000 1.183 302 G CA 0.849 45.910 45.100 -0.064 0.000 0.776 302 G HN 0.536 nan 8.290 nan 0.000 0.552 303 E N -0.180 119.977 120.200 -0.071 0.000 2.049 303 E HA -0.139 4.207 4.350 -0.006 0.000 0.198 303 E C 2.758 179.326 176.600 -0.054 0.000 1.007 303 E CA 1.351 57.711 56.400 -0.066 0.000 0.809 303 E CB -0.245 29.425 29.700 -0.050 0.000 0.749 303 E HN 0.297 nan 8.360 nan 0.000 0.450 304 V N 1.244 121.134 119.914 -0.038 0.000 2.307 304 V HA -0.267 3.849 4.120 -0.006 0.000 0.245 304 V C 2.324 178.399 176.094 -0.032 0.000 1.045 304 V CA 1.818 64.102 62.300 -0.028 0.000 1.024 304 V CB -0.763 31.050 31.823 -0.017 0.000 0.651 304 V HN 0.338 nan 8.190 nan 0.000 0.449 305 A N 0.119 122.920 122.820 -0.031 0.000 1.883 305 A HA -0.173 4.144 4.320 -0.006 0.000 0.217 305 A C 2.418 179.979 177.584 -0.039 0.000 1.186 305 A CA 2.273 54.294 52.037 -0.027 0.000 0.624 305 A CB -0.871 18.118 19.000 -0.018 0.000 0.822 305 A HN 0.591 nan 8.150 nan 0.000 0.444 306 A N -0.396 122.389 122.820 -0.058 0.000 1.972 306 A HA -0.167 4.150 4.320 -0.006 0.000 0.219 306 A C 1.770 179.284 177.584 -0.117 0.000 1.169 306 A CA 1.920 53.907 52.037 -0.083 0.000 0.635 306 A CB -0.498 18.438 19.000 -0.105 0.000 0.810 306 A HN 0.471 nan 8.150 nan 0.000 0.446 307 D N -0.439 119.898 120.400 -0.104 0.000 2.123 307 D HA -0.067 4.569 4.640 -0.006 0.000 0.200 307 D C 2.067 178.334 176.300 -0.056 0.000 0.976 307 D CA 1.292 55.226 54.000 -0.109 0.000 0.831 307 D CB -0.343 40.426 40.800 -0.053 0.000 0.974 307 D HN 0.192 nan 8.370 nan 0.000 0.469 308 V N 1.111 121.008 119.914 -0.028 0.000 2.407 308 V HA -0.192 3.925 4.120 -0.006 0.000 0.248 308 V C 2.399 178.504 176.094 0.018 0.000 1.055 308 V CA 0.916 63.216 62.300 -0.001 0.000 1.049 308 V CB -0.333 31.486 31.823 -0.007 0.000 0.662 308 V HN 0.129 nan 8.190 nan 0.000 0.455 309 L N -0.420 120.802 121.223 -0.001 0.000 1.988 309 L HA -0.131 4.205 4.340 -0.006 0.000 0.207 309 L C 2.310 179.207 176.870 0.045 0.000 1.071 309 L CA 2.113 56.971 54.840 0.030 0.000 0.744 309 L CB -0.495 41.568 42.059 0.006 0.000 0.893 309 L HN 0.205 nan 8.230 nan 0.000 0.433 310 M N -1.132 118.446 119.600 -0.036 0.000 2.213 310 M HA -0.201 4.275 4.480 -0.006 0.000 0.263 310 M C 2.056 178.356 176.300 0.000 0.000 1.062 310 M CA 1.566 56.832 55.300 -0.058 0.000 1.105 310 M CB -0.307 32.158 32.600 -0.224 0.000 1.385 310 M HN 0.322 nan 8.290 nan 0.000 0.417 311 E N -0.948 119.265 120.200 0.021 0.000 2.112 311 E HA -0.205 4.142 4.350 -0.006 0.000 0.190 311 E C 1.814 178.450 176.600 0.060 0.000 0.979 311 E CA 0.873 57.305 56.400 0.053 0.000 0.814 311 E CB -0.104 29.632 29.700 0.059 0.000 0.762 311 E HN 0.510 nan 8.360 nan 0.000 0.460 312 H N 0.886 119.956 119.070 -0.000 0.000 2.387 312 H HA -0.067 4.486 4.556 -0.005 0.000 0.299 312 H C 1.842 177.173 175.328 0.005 0.000 1.099 312 H CA 1.353 57.402 56.048 0.002 0.000 1.315 312 H CB -0.133 29.629 29.762 -0.001 0.000 1.380 312 H HN 0.072 nan 8.280 nan 0.000 0.513 313 L N -0.700 120.476 121.223 -0.077 0.000 2.191 313 L HA -0.044 4.292 4.340 -0.006 0.000 0.212 313 L C 2.003 178.805 176.870 -0.113 0.000 1.103 313 L CA 1.053 55.822 54.840 -0.117 0.000 0.769 313 L CB -0.217 41.831 42.059 -0.018 0.000 0.908 313 L HN 0.475 nan 8.230 nan 0.000 0.438 314 G N -1.783 106.976 108.800 -0.069 0.000 3.702 314 G HA2 0.404 4.360 3.960 -0.006 0.000 0.288 314 G HA3 0.404 4.360 3.960 -0.006 0.000 0.288 314 G C 1.023 175.892 174.900 -0.052 0.000 1.193 314 G CA 0.430 45.504 45.100 -0.042 0.000 0.952 314 G HN 0.429 nan 8.290 nan 0.000 0.544 315 G N -1.107 107.628 108.800 -0.107 0.000 2.345 315 G HA2 0.067 4.023 3.960 -0.006 0.000 0.218 315 G HA3 0.067 4.023 3.960 -0.006 0.000 0.218 315 G C 0.912 175.792 174.900 -0.033 0.000 1.058 315 G CA 0.448 45.500 45.100 -0.079 0.000 0.632 315 G HN 1.149 nan 8.290 nan 0.000 0.508 316 R N 0.876 121.378 120.500 0.004 0.000 2.734 316 R HA 0.804 5.141 4.340 -0.006 0.000 0.266 316 R C 0.913 177.285 176.300 0.120 0.000 1.044 316 R CA 1.422 57.551 56.100 0.049 0.000 1.128 316 R CB -0.327 30.003 30.300 0.050 0.000 1.010 316 R HN 2.174 nan 8.270 nan 0.000 0.461 317 A N 1.034 123.921 122.820 0.111 0.000 2.313 317 A HA 0.619 4.935 4.320 -0.006 0.000 0.261 317 A C 0.248 177.898 177.584 0.111 0.000 1.090 317 A CA -0.502 51.618 52.037 0.139 0.000 0.807 317 A CB 0.367 19.411 19.000 0.072 0.000 1.055 317 A HN 0.751 nan 8.150 nan 0.000 0.492 318 L N 0.790 122.033 121.223 0.033 0.000 2.375 318 L HA 0.470 4.806 4.340 -0.006 0.000 0.271 318 L C 0.575 177.426 176.870 -0.032 0.000 1.107 318 L CA -0.195 54.603 54.840 -0.069 0.000 0.806 318 L CB 1.439 43.360 42.059 -0.231 0.000 1.146 318 L HN 0.901 nan 8.230 nan 0.000 0.447 319 T N -2.542 111.996 114.554 -0.027 0.000 2.876 319 T HA 0.393 4.739 4.350 -0.006 0.000 0.289 319 T C -0.874 173.818 174.700 -0.014 0.000 1.014 319 T CA -1.050 61.043 62.100 -0.012 0.000 0.986 319 T CB 1.954 70.823 68.868 0.000 0.000 1.021 319 T HN 0.263 nan 8.240 nan 0.000 0.458 320 D N 2.758 123.154 120.400 -0.007 0.000 2.347 320 D HA 0.439 5.075 4.640 -0.006 0.000 0.235 320 D C -0.283 176.019 176.300 0.003 0.000 1.149 320 D CA 0.019 54.018 54.000 -0.002 0.000 0.850 320 D CB 1.397 42.197 40.800 0.001 0.000 1.061 320 D HN 0.583 nan 8.370 nan 0.000 0.487 321 T N 0.735 115.291 114.554 0.004 0.000 2.887 321 T HA 0.505 4.851 4.350 -0.006 0.000 0.288 321 T C 0.019 174.725 174.700 0.010 0.000 1.021 321 T CA -0.707 61.397 62.100 0.006 0.000 1.000 321 T CB 2.032 70.901 68.868 0.003 0.000 1.034 321 T HN -0.046 nan 8.240 nan 0.000 0.467 322 V N 2.376 122.296 119.914 0.011 0.000 2.448 322 V HA 0.378 4.494 4.120 -0.006 0.000 0.295 322 V C -0.057 176.042 176.094 0.009 0.000 1.025 322 V CA -0.925 61.383 62.300 0.013 0.000 0.859 322 V CB 1.759 33.592 31.823 0.016 0.000 0.988 322 V HN 0.744 nan 8.190 nan 0.000 0.431 323 V N 4.858 124.776 119.914 0.007 0.000 2.427 323 V HA 0.222 4.338 4.120 -0.006 0.000 0.268 323 V C 1.274 177.371 176.094 0.005 0.000 1.046 323 V CA 0.730 63.031 62.300 0.002 0.000 0.970 323 V CB 0.909 32.730 31.823 -0.003 0.000 1.001 323 V HN 1.128 nan 8.190 nan 0.000 0.476 324 T N 0.929 115.486 114.554 0.005 0.000 2.975 324 T HA 0.252 4.598 4.350 -0.006 0.000 0.257 324 T C 0.406 175.109 174.700 0.004 0.000 1.003 324 T CA -0.229 61.875 62.100 0.006 0.000 0.932 324 T CB 0.497 69.370 68.868 0.009 0.000 1.087 324 T HN 0.488 nan 8.240 nan 0.000 0.512 325 Q N 1.897 121.698 119.800 0.001 0.000 2.337 325 Q HA 0.514 4.850 4.340 -0.006 0.000 0.270 325 Q C -2.994 173.004 176.000 -0.004 0.000 1.043 325 Q CA -2.185 53.618 55.803 -0.001 0.000 0.794 325 Q CB 1.983 30.721 28.738 0.000 0.000 1.281 325 Q HN 0.160 nan 8.270 nan 0.000 0.446 326 P HA 0.027 nan 4.420 nan 0.000 0.270 326 P C -0.208 177.090 177.300 -0.003 0.000 1.223 326 P CA 0.057 63.154 63.100 -0.005 0.000 0.785 326 P CB 0.370 32.065 31.700 -0.008 0.000 0.923 327 T N -0.299 114.255 114.554 -0.001 0.000 2.860 327 T HA 0.294 4.640 4.350 -0.006 0.000 0.299 327 T C -2.253 172.446 174.700 -0.002 0.000 1.045 327 T CA -1.434 60.667 62.100 0.001 0.000 1.071 327 T CB -0.636 68.235 68.868 0.004 0.000 0.985 327 T HN 0.180 nan 8.240 nan 0.000 0.537 328 P HA 0.220 nan 4.420 nan 0.000 0.268 328 P C -0.444 176.851 177.300 -0.008 0.000 1.208 328 P CA -0.173 62.924 63.100 -0.005 0.000 0.777 328 P CB 0.337 32.038 31.700 0.002 0.000 0.875 329 E N 0.821 121.011 120.200 -0.017 0.000 2.191 329 E HA 0.306 4.653 4.350 -0.006 0.000 0.263 329 E C -0.990 175.587 176.600 -0.038 0.000 0.881 329 E CA -0.970 55.416 56.400 -0.023 0.000 0.757 329 E CB 1.232 30.920 29.700 -0.021 0.000 1.147 329 E HN 0.238 nan 8.360 nan 0.000 0.414 330 L N 5.062 126.257 121.223 -0.047 0.000 2.315 330 L HA 0.227 4.563 4.340 -0.006 0.000 0.283 330 L C -1.131 175.681 176.870 -0.096 0.000 1.089 330 L CA 0.181 54.968 54.840 -0.089 0.000 0.833 330 L CB 0.251 42.243 42.059 -0.112 0.000 1.170 330 L HN 0.517 nan 8.230 nan 0.000 0.442 331 L N 6.863 128.024 121.223 -0.104 0.000 2.287 331 L HA 0.339 4.675 4.340 -0.006 0.000 0.280 331 L C -0.494 176.312 176.870 -0.107 0.000 1.055 331 L CA -0.821 53.971 54.840 -0.081 0.000 0.863 331 L CB 1.110 43.135 42.059 -0.057 0.000 1.245 331 L HN 0.325 nan 8.230 nan 0.000 0.432 332 V N 4.581 124.434 119.914 -0.102 0.000 2.439 332 V HA 0.243 4.359 4.120 -0.006 0.000 0.271 332 V C 0.658 176.734 176.094 -0.030 0.000 1.040 332 V CA -0.162 62.082 62.300 -0.093 0.000 1.002 332 V CB 0.524 32.321 31.823 -0.043 0.000 1.000 332 V HN 0.721 nan 8.190 nan 0.000 0.477 333 R N 3.725 124.211 120.500 -0.022 0.000 2.721 333 R HA 0.478 4.815 4.340 -0.006 0.000 0.104 333 R C 0.636 176.947 176.300 0.018 0.000 1.052 333 R CA -0.425 55.675 56.100 0.000 0.000 0.852 333 R CB 0.255 30.547 30.300 -0.013 0.000 0.799 333 R HN 0.655 nan 8.270 nan 0.000 0.373 334 E N 0.642 120.845 120.200 0.005 0.000 2.562 334 E HA 0.083 4.430 4.350 -0.006 0.000 0.214 334 E C 0.423 177.008 176.600 -0.026 0.000 0.979 334 E CA 0.302 56.703 56.400 0.001 0.000 1.002 334 E CB 0.753 30.451 29.700 -0.004 0.000 1.048 334 E HN 0.536 nan 8.360 nan 0.000 0.488 335 T N -0.886 113.652 114.554 -0.026 0.000 3.122 335 T HA 0.031 4.378 4.350 -0.006 0.000 0.250 335 T C 0.761 175.462 174.700 0.001 0.000 1.067 335 T CA -0.160 61.917 62.100 -0.039 0.000 0.966 335 T CB -0.098 68.733 68.868 -0.063 0.000 1.002 335 T HN 0.033 nan 8.240 nan 0.000 0.542 336 T N -0.483 114.105 114.554 0.057 0.000 2.824 336 T HA 0.839 5.186 4.350 -0.006 0.000 0.282 336 T C -0.639 174.120 174.700 0.098 0.000 0.993 336 T CA -0.652 61.509 62.100 0.102 0.000 0.967 336 T CB 1.900 70.936 68.868 0.280 0.000 0.960 336 T HN 0.523 nan 8.240 nan 0.000 0.441 337 A N 3.402 126.289 122.820 0.111 0.000 2.599 337 A HA 0.889 5.205 4.320 -0.006 0.000 0.290 337 A C -3.231 174.424 177.584 0.118 0.000 1.101 337 A CA -1.774 50.315 52.037 0.086 0.000 0.674 337 A CB 0.583 19.613 19.000 0.051 0.000 1.277 337 A HN 0.617 nan 8.150 nan 0.000 0.419 338 P HA 0.232 nan 4.420 nan 0.000 0.268 338 P C -2.199 174.965 177.300 -0.227 0.000 1.208 338 P CA -0.320 62.682 63.100 -0.164 0.000 0.777 338 P CB -0.256 31.377 31.700 -0.113 0.000 0.875 339 P HA 0.000 nan 4.420 nan 0.000 0.216 339 P CA 0.000 62.931 63.100 -0.283 0.000 0.800 339 P CB 0.000 31.502 31.700 -0.330 0.000 0.726