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 2akw_1_A DATA FIRST_RESID 85 DATA SEQUENCE RVDVSLPGAS LFSGGLHPIT LMERELVEIF RALGYQAVEG PEVESEFFNF DATA SEQUENCE DALNIPEHHP ARDMWDTFWL TGEGFRLEGP LGEEVEGRLL LRTHTSPMQV DATA SEQUENCE RYMVAHTPPF RIVVPGRVFR FEQTDATHEA VFHQLEGLVV GEGIAMAHLK DATA SEQUENCE GAIYELAQAL FGPDSKVRFQ PVYFPFVEPG AQFAVWWPEG GKWLELGGAG DATA SEQUENCE MVHPKVFQAV DAYRERLGLP PAYRGVTGFA FGLGVERLAM LRYGIPDIRY DATA SEQUENCE FFGGRLKFLE QFKGVL 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 85 R HA 0.000 nan 4.340 nan 0.000 0.208 85 R C 0.000 176.297 176.300 -0.006 0.000 0.893 85 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 85 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 86 V N 1.445 121.355 119.914 -0.006 0.000 2.969 86 V HA 0.355 4.475 4.120 0.001 0.000 0.304 86 V C -0.972 175.117 176.094 -0.008 0.000 1.192 86 V CA -0.964 61.332 62.300 -0.007 0.000 0.962 86 V CB 2.517 34.335 31.823 -0.008 0.000 1.045 86 V HN 0.705 nan 8.190 nan 0.000 0.428 87 D N 2.736 123.131 120.400 -0.009 0.000 2.416 87 D HA 0.104 4.745 4.640 0.001 0.000 0.240 87 D C 1.249 177.543 176.300 -0.011 0.000 1.250 87 D CA 0.110 54.104 54.000 -0.010 0.000 0.967 87 D CB 1.354 42.148 40.800 -0.010 0.000 1.059 87 D HN 0.543 nan 8.370 nan 0.000 0.512 88 V N 1.926 121.834 119.914 -0.010 0.000 3.026 88 V HA -0.142 3.978 4.120 0.001 0.000 0.265 88 V C 1.678 177.764 176.094 -0.013 0.000 1.121 88 V CA 1.618 63.911 62.300 -0.011 0.000 1.142 88 V CB -0.943 30.873 31.823 -0.010 0.000 0.730 88 V HN 0.490 nan 8.190 nan 0.000 0.503 89 S N -0.657 115.035 115.700 -0.013 0.000 2.671 89 S HA 0.292 4.762 4.470 0.001 0.000 0.220 89 S C 0.318 174.909 174.600 -0.016 0.000 0.951 89 S CA -0.312 57.879 58.200 -0.014 0.000 0.932 89 S CB -0.426 62.766 63.200 -0.013 0.000 0.777 89 S HN 0.452 nan 8.310 nan 0.000 0.508 90 L N 3.001 124.214 121.223 -0.016 0.000 2.326 90 L HA 0.534 4.874 4.340 0.001 0.000 0.278 90 L C -2.261 174.597 176.870 -0.021 0.000 1.092 90 L CA -1.874 52.956 54.840 -0.018 0.000 0.810 90 L CB 0.030 42.079 42.059 -0.016 0.000 1.153 90 L HN 0.036 nan 8.230 nan 0.000 0.439 91 P HA 0.170 nan 4.420 nan 0.000 0.266 91 P C -0.287 176.995 177.300 -0.031 0.000 1.186 91 P CA 0.063 63.145 63.100 -0.030 0.000 0.767 91 P CB 0.393 32.073 31.700 -0.034 0.000 0.820 92 G N 0.702 109.481 108.800 -0.034 0.000 2.552 92 G HA2 0.554 4.514 3.960 0.001 0.000 0.318 92 G HA3 0.554 4.514 3.960 0.001 0.000 0.318 92 G C -0.743 174.131 174.900 -0.044 0.000 1.240 92 G CA -0.495 44.585 45.100 -0.033 0.000 1.002 92 G HN 0.669 nan 8.290 nan 0.000 0.493 93 A N 0.014 122.810 122.820 -0.040 0.000 2.598 93 A HA 0.341 4.661 4.320 0.001 0.000 0.239 93 A C 1.370 178.908 177.584 -0.076 0.000 1.032 93 A CA 0.747 52.754 52.037 -0.050 0.000 0.760 93 A CB -0.127 18.851 19.000 -0.036 0.000 0.946 93 A HN 1.662 nan 8.150 nan 0.000 0.512 94 S N 3.863 119.496 115.700 -0.112 0.000 3.544 94 S HA 0.254 4.725 4.470 0.001 0.000 0.227 94 S C 0.241 174.689 174.600 -0.253 0.000 1.387 94 S CA -0.648 57.443 58.200 -0.182 0.000 1.182 94 S CB -0.726 62.339 63.200 -0.225 0.000 1.243 94 S HN 0.478 nan 8.310 nan 0.000 0.467 95 L N 2.166 123.306 121.223 -0.139 0.000 2.525 95 L HA 0.226 4.566 4.340 0.001 0.000 0.278 95 L C 0.596 177.409 176.870 -0.096 0.000 1.218 95 L CA 0.276 55.069 54.840 -0.078 0.000 0.878 95 L CB -1.041 41.015 42.059 -0.006 0.000 1.127 95 L HN 0.424 nan 8.230 nan 0.000 0.492 96 F N 1.328 121.275 119.950 -0.004 0.000 2.553 96 F HA 0.048 4.575 4.527 0.000 0.000 0.356 96 F C 1.048 176.844 175.800 -0.007 0.000 1.142 96 F CA 0.207 58.205 58.000 -0.005 0.000 1.322 96 F CB 0.646 39.645 39.000 -0.001 0.000 1.126 96 F HN 0.553 nan 8.300 nan 0.000 0.599 97 S N 1.807 117.619 115.700 0.186 0.000 2.530 97 S HA 0.722 5.192 4.470 0.001 0.000 0.322 97 S C -0.021 174.635 174.600 0.093 0.000 1.085 97 S CA -0.684 57.575 58.200 0.097 0.000 1.096 97 S CB 1.069 64.293 63.200 0.041 0.000 0.988 97 S HN 0.881 nan 8.310 nan 0.000 0.466 98 G N 1.587 110.426 108.800 0.065 0.000 2.553 98 G HA2 0.718 4.679 3.960 0.001 0.000 0.278 98 G HA3 0.718 4.679 3.960 0.001 0.000 0.278 98 G C 0.211 175.124 174.900 0.022 0.000 1.349 98 G CA -0.509 44.615 45.100 0.041 0.000 1.037 98 G HN 1.387 nan 8.290 nan 0.000 0.508 99 G N -2.017 106.791 108.800 0.014 0.000 2.547 99 G HA2 0.496 4.456 3.960 0.001 0.000 0.291 99 G HA3 0.496 4.456 3.960 0.001 0.000 0.291 99 G C -1.559 173.345 174.900 0.007 0.000 1.471 99 G CA -0.852 44.251 45.100 0.004 0.000 0.798 99 G HN 0.598 nan 8.290 nan 0.000 0.504 100 L N 1.258 122.479 121.223 -0.004 0.000 2.334 100 L HA 0.479 4.820 4.340 0.001 0.000 0.273 100 L C 0.454 177.311 176.870 -0.021 0.000 1.013 100 L CA -1.256 53.584 54.840 0.000 0.000 0.816 100 L CB 1.966 44.018 42.059 -0.012 0.000 1.278 100 L HN 0.650 nan 8.230 nan 0.000 0.431 101 H N 3.295 122.305 119.070 -0.099 0.000 2.790 101 H HA 0.070 4.626 4.556 0.000 0.000 0.358 101 H C -1.953 173.214 175.328 -0.268 0.000 1.103 101 H CA -1.217 54.739 56.048 -0.153 0.000 1.426 101 H CB 1.841 31.539 29.762 -0.107 0.000 1.424 101 H HN 0.331 nan 8.280 nan 0.000 0.599 102 P HA -0.220 nan 4.420 nan 0.000 0.216 102 P C 1.730 178.964 177.300 -0.110 0.000 1.154 102 P CA 1.122 63.830 63.100 -0.654 0.000 0.865 102 P CB 0.290 31.498 31.700 -0.819 0.000 0.789 103 I N -1.071 119.547 120.570 0.080 0.000 2.286 103 I HA -0.171 4.000 4.170 0.001 0.000 0.248 103 I C 1.971 177.998 176.117 -0.151 0.000 1.115 103 I CA 1.865 63.049 61.300 -0.195 0.000 1.392 103 I CB -1.947 35.725 38.000 -0.548 0.000 1.065 103 I HN 0.042 nan 8.210 nan 0.000 0.418 104 T N 1.725 116.239 114.554 -0.068 0.000 2.708 104 T HA -0.111 4.239 4.350 0.001 0.000 0.266 104 T C 2.057 176.738 174.700 -0.031 0.000 1.037 104 T CA 0.954 63.019 62.100 -0.058 0.000 1.146 104 T CB -0.195 68.659 68.868 -0.024 0.000 0.865 104 T HN 0.054 nan 8.240 nan 0.000 0.435 105 L N 0.415 121.622 121.223 -0.027 0.000 1.989 105 L HA -0.028 4.312 4.340 0.001 0.000 0.211 105 L C 2.519 179.441 176.870 0.086 0.000 1.071 105 L CA 1.800 56.649 54.840 0.015 0.000 0.749 105 L CB -1.400 40.632 42.059 -0.045 0.000 0.890 105 L HN 0.309 nan 8.230 nan 0.000 0.431 106 M N 0.046 119.724 119.600 0.130 0.000 2.080 106 M HA -0.222 4.258 4.480 0.001 0.000 0.260 106 M C 2.254 178.543 176.300 -0.017 0.000 1.068 106 M CA 1.745 57.078 55.300 0.054 0.000 1.109 106 M CB -0.479 32.109 32.600 -0.020 0.000 1.342 106 M HN 0.291 nan 8.290 nan 0.000 0.405 107 E N -0.586 119.589 120.200 -0.041 0.000 2.085 107 E HA -0.293 4.057 4.350 0.001 0.000 0.194 107 E C 2.259 178.859 176.600 0.001 0.000 0.994 107 E CA 1.564 57.946 56.400 -0.029 0.000 0.801 107 E CB -0.212 29.456 29.700 -0.055 0.000 0.743 107 E HN 0.551 nan 8.360 nan 0.000 0.453 108 R N 0.739 121.238 120.500 -0.001 0.000 2.080 108 R HA -0.227 4.114 4.340 0.001 0.000 0.236 108 R C 2.420 178.726 176.300 0.009 0.000 1.137 108 R CA 2.085 58.190 56.100 0.008 0.000 0.943 108 R CB -0.292 30.012 30.300 0.006 0.000 0.846 108 R HN 0.235 nan 8.270 nan 0.000 0.431 109 E N 0.322 120.523 120.200 0.001 0.000 2.085 109 E HA -0.230 4.121 4.350 0.001 0.000 0.194 109 E C 2.083 178.658 176.600 -0.041 0.000 0.994 109 E CA 1.518 57.903 56.400 -0.025 0.000 0.801 109 E CB -0.138 29.541 29.700 -0.036 0.000 0.743 109 E HN 0.427 nan 8.360 nan 0.000 0.453 110 L N 0.253 121.466 121.223 -0.016 0.000 2.017 110 L HA -0.195 4.146 4.340 0.001 0.000 0.208 110 L C 2.609 179.557 176.870 0.130 0.000 1.073 110 L CA 1.026 55.887 54.840 0.035 0.000 0.745 110 L CB -0.411 41.706 42.059 0.096 0.000 0.894 110 L HN 0.143 nan 8.230 nan 0.000 0.432 111 V N -0.342 119.642 119.914 0.116 0.000 2.392 111 V HA -0.249 3.872 4.120 0.001 0.000 0.249 111 V C 2.543 178.702 176.094 0.108 0.000 1.059 111 V CA 1.574 63.956 62.300 0.136 0.000 1.051 111 V CB -0.510 31.359 31.823 0.077 0.000 0.658 111 V HN 0.444 nan 8.190 nan 0.000 0.455 112 E N -0.070 120.155 120.200 0.043 0.000 2.047 112 E HA -0.142 4.209 4.350 0.001 0.000 0.191 112 E C 2.298 178.885 176.600 -0.021 0.000 0.987 112 E CA 1.092 57.502 56.400 0.016 0.000 0.799 112 E CB -0.416 29.278 29.700 -0.009 0.000 0.752 112 E HN 0.417 nan 8.360 nan 0.000 0.449 113 I N 0.501 121.006 120.570 -0.108 0.000 2.145 113 I HA -0.276 3.894 4.170 0.001 0.000 0.244 113 I C 2.288 178.220 176.117 -0.309 0.000 1.075 113 I CA 1.510 62.644 61.300 -0.277 0.000 1.332 113 I CB -1.007 36.693 38.000 -0.501 0.000 1.033 113 I HN 0.015 nan 8.210 nan 0.000 0.410 114 F N 0.646 120.553 119.950 -0.071 0.000 2.367 114 F HA 0.012 4.539 4.527 0.000 0.000 0.298 114 F C 2.678 178.536 175.800 0.098 0.000 1.094 114 F CA 0.633 58.569 58.000 -0.107 0.000 1.409 114 F CB -0.597 38.219 39.000 -0.306 0.000 1.064 114 F HN -0.049 nan 8.300 nan 0.000 0.528 115 R N 0.077 120.715 120.500 0.230 0.000 2.096 115 R HA -0.131 4.209 4.340 0.001 0.000 0.235 115 R C 2.336 178.736 176.300 0.167 0.000 1.127 115 R CA 1.173 57.390 56.100 0.196 0.000 0.968 115 R CB -0.605 29.765 30.300 0.117 0.000 0.861 115 R HN 0.253 nan 8.270 nan 0.000 0.440 116 A N 0.459 123.346 122.820 0.112 0.000 2.125 116 A HA -0.068 4.252 4.320 0.001 0.000 0.219 116 A C 1.743 179.406 177.584 0.132 0.000 1.156 116 A CA 0.972 53.060 52.037 0.085 0.000 0.671 116 A CB -0.154 18.862 19.000 0.027 0.000 0.794 116 A HN 0.217 nan 8.150 nan 0.000 0.459 117 L N -1.496 119.864 121.223 0.228 0.000 2.628 117 L HA 0.281 4.621 4.340 0.001 0.000 0.229 117 L C 1.454 178.544 176.870 0.367 0.000 1.137 117 L CA 0.469 55.507 54.840 0.329 0.000 0.909 117 L CB 0.096 42.432 42.059 0.461 0.000 1.137 117 L HN 0.523 nan 8.230 nan 0.000 0.470 118 G N -1.170 107.800 108.800 0.282 0.000 2.141 118 G HA2 -0.298 3.663 3.960 0.001 0.000 0.231 118 G HA3 -0.298 3.663 3.960 0.001 0.000 0.231 118 G C -0.160 174.816 174.900 0.128 0.000 0.984 118 G CA -0.456 44.737 45.100 0.156 0.000 0.660 118 G HN 0.202 nan 8.290 nan 0.000 0.525 119 Y N 0.600 120.975 120.300 0.124 0.000 2.320 119 Y HA 0.643 5.194 4.550 0.001 0.000 0.324 119 Y C 0.899 176.828 175.900 0.048 0.000 1.190 119 Y CA -0.377 57.774 58.100 0.085 0.000 1.215 119 Y CB 1.066 39.608 38.460 0.137 0.000 1.221 119 Y HN 0.224 nan 8.280 nan 0.000 0.486 120 Q N 1.304 121.178 119.800 0.123 0.000 2.342 120 Q HA 0.750 5.090 4.340 0.001 0.000 0.267 120 Q C -1.090 174.906 176.000 -0.007 0.000 1.038 120 Q CA -1.184 54.646 55.803 0.045 0.000 0.832 120 Q CB 2.212 30.946 28.738 -0.007 0.000 1.323 120 Q HN 0.788 nan 8.270 nan 0.000 0.448 121 A N 1.934 124.755 122.820 0.002 0.000 2.290 121 A HA 0.674 4.994 4.320 0.001 0.000 0.310 121 A C -0.387 177.166 177.584 -0.051 0.000 1.202 121 A CA -0.447 51.572 52.037 -0.030 0.000 0.837 121 A CB 0.434 19.436 19.000 0.003 0.000 1.139 121 A HN 0.510 nan 8.150 nan 0.000 0.509 122 V N 0.167 120.027 119.914 -0.089 0.000 3.078 122 V HA 0.794 4.915 4.120 0.001 0.000 0.311 122 V C -0.646 175.406 176.094 -0.071 0.000 1.138 122 V CA -0.865 61.396 62.300 -0.066 0.000 1.007 122 V CB 1.705 33.489 31.823 -0.066 0.000 1.045 122 V HN 0.917 nan 8.190 nan 0.000 0.432 123 E N 1.046 121.217 120.200 -0.047 0.000 2.299 123 E HA 0.801 5.151 4.350 0.001 0.000 0.260 123 E C -0.315 176.244 176.600 -0.069 0.000 0.944 123 E CA -0.669 55.696 56.400 -0.058 0.000 0.815 123 E CB 2.428 32.106 29.700 -0.037 0.000 1.252 123 E HN 1.126 nan 8.360 nan 0.000 0.418 124 G N 0.766 109.515 108.800 -0.085 0.000 2.730 124 G HA2 0.556 4.517 3.960 0.001 0.000 0.289 124 G HA3 0.556 4.517 3.960 0.001 0.000 0.289 124 G C -2.610 172.245 174.900 -0.075 0.000 1.341 124 G CA -1.142 43.895 45.100 -0.106 0.000 0.932 124 G HN 0.331 nan 8.290 nan 0.000 0.481 125 P HA 0.307 nan 4.420 nan 0.000 0.284 125 P C 0.017 177.312 177.300 -0.008 0.000 1.253 125 P CA -0.174 62.913 63.100 -0.021 0.000 0.800 125 P CB 2.718 34.416 31.700 -0.003 0.000 0.961 126 E N 0.488 120.708 120.200 0.033 0.000 2.107 126 E HA -0.010 4.340 4.350 0.001 0.000 0.191 126 E C 0.249 176.855 176.600 0.010 0.000 0.982 126 E CA 0.735 57.188 56.400 0.088 0.000 0.809 126 E CB 0.110 29.913 29.700 0.173 0.000 0.756 126 E HN 0.206 nan 8.360 nan 0.000 0.459 127 V N 2.191 122.095 119.914 -0.017 0.000 2.432 127 V HA 0.118 4.239 4.120 0.001 0.000 0.275 127 V C 0.204 176.315 176.094 0.029 0.000 1.043 127 V CA 0.038 62.304 62.300 -0.057 0.000 0.925 127 V CB 1.250 33.017 31.823 -0.093 0.000 0.985 127 V HN 0.098 nan 8.190 nan 0.000 0.466 128 E N 1.817 122.013 120.200 -0.006 0.000 2.393 128 E HA 0.481 4.832 4.350 0.001 0.000 0.265 128 E C -0.713 175.937 176.600 0.084 0.000 0.941 128 E CA -0.492 55.932 56.400 0.041 0.000 0.801 128 E CB 2.334 32.010 29.700 -0.039 0.000 1.313 128 E HN 0.546 nan 8.360 nan 0.000 0.435 129 S N -0.032 115.769 115.700 0.168 0.000 2.578 129 S HA 0.080 4.551 4.470 0.001 0.000 0.283 129 S C 0.927 175.601 174.600 0.124 0.000 1.195 129 S CA -0.278 58.035 58.200 0.188 0.000 1.050 129 S CB 1.177 64.524 63.200 0.245 0.000 1.012 129 S HN 0.578 nan 8.310 nan 0.000 0.511 130 E N 2.698 123.018 120.200 0.200 0.000 2.153 130 E HA -0.171 4.179 4.350 0.001 0.000 0.194 130 E C 1.392 178.093 176.600 0.168 0.000 0.988 130 E CA 1.166 57.720 56.400 0.257 0.000 0.811 130 E CB -0.147 29.846 29.700 0.490 0.000 0.746 130 E HN 0.832 nan 8.360 nan 0.000 0.466 131 F N 0.299 120.239 119.950 -0.016 0.000 2.095 131 F HA -0.216 4.311 4.527 0.000 0.000 0.298 131 F C 1.621 177.284 175.800 -0.228 0.000 1.104 131 F CA 1.497 59.404 58.000 -0.155 0.000 1.232 131 F CB -0.369 38.437 39.000 -0.323 0.000 0.987 131 F HN -0.000 nan 8.300 nan 0.000 0.475 132 F N 0.314 120.098 119.950 -0.276 0.000 2.187 132 F HA -0.012 4.516 4.527 0.001 0.000 0.295 132 F C 2.369 177.893 175.800 -0.461 0.000 1.091 132 F CA 1.463 59.189 58.000 -0.456 0.000 1.308 132 F CB -1.390 37.464 39.000 -0.244 0.000 1.030 132 F HN 0.019 nan 8.300 nan 0.000 0.487 133 N N -1.232 117.320 118.700 -0.246 0.000 2.270 133 N HA -0.111 4.630 4.740 0.001 0.000 0.181 133 N C 1.117 176.219 175.510 -0.679 0.000 1.016 133 N CA 1.374 54.098 53.050 -0.542 0.000 0.870 133 N CB 0.039 38.070 38.487 -0.760 0.000 0.979 133 N HN 0.055 nan 8.380 nan 0.000 0.431 134 F N -0.634 119.207 119.950 -0.183 0.000 2.102 134 F HA 0.290 4.818 4.527 0.001 0.000 0.245 134 F C 1.886 177.576 175.800 -0.184 0.000 1.049 134 F CA -0.261 57.634 58.000 -0.175 0.000 1.227 134 F CB -0.803 38.160 39.000 -0.061 0.000 1.527 134 F HN -0.172 nan 8.300 nan 0.000 0.624 135 D N 1.103 121.554 120.400 0.083 0.000 2.160 135 D HA -0.248 4.393 4.640 0.001 0.000 0.189 135 D C 2.182 178.374 176.300 -0.179 0.000 1.003 135 D CA 2.028 56.022 54.000 -0.009 0.000 0.846 135 D CB -0.788 40.067 40.800 0.091 0.000 0.949 135 D HN 0.245 nan 8.370 nan 0.000 0.446 136 A N 0.343 122.835 122.820 -0.546 0.000 2.076 136 A HA -0.105 4.216 4.320 0.001 0.000 0.220 136 A C 2.184 179.597 177.584 -0.285 0.000 1.160 136 A CA 0.819 52.513 52.037 -0.572 0.000 0.653 136 A CB -0.543 17.867 19.000 -0.983 0.000 0.801 136 A HN 0.262 nan 8.150 nan 0.000 0.455 137 L N -1.139 119.936 121.223 -0.246 0.000 2.685 137 L HA 0.133 4.474 4.340 0.001 0.000 0.233 137 L C 0.592 177.469 176.870 0.011 0.000 1.173 137 L CA 0.058 54.791 54.840 -0.180 0.000 0.961 137 L CB -0.386 41.433 42.059 -0.400 0.000 1.217 137 L HN 0.502 nan 8.230 nan 0.000 0.478 138 N N 1.355 120.047 118.700 -0.013 0.000 2.783 138 N HA -0.209 4.531 4.740 0.001 0.000 0.247 138 N C -0.655 174.890 175.510 0.058 0.000 1.089 138 N CA 0.521 53.575 53.050 0.007 0.000 0.690 138 N CB -1.190 37.237 38.487 -0.100 0.000 0.991 138 N HN 0.386 nan 8.380 nan 0.000 0.552 139 I N 0.367 120.979 120.570 0.069 0.000 2.698 139 I HA 0.326 4.496 4.170 0.001 0.000 0.276 139 I C -2.136 174.007 176.117 0.044 0.000 1.166 139 I CA -1.553 59.773 61.300 0.044 0.000 1.101 139 I CB 1.484 39.555 38.000 0.119 0.000 1.305 139 I HN -0.036 nan 8.210 nan 0.000 0.526 140 P HA 0.214 nan 4.420 nan 0.000 0.277 140 P C -0.304 177.012 177.300 0.027 0.000 1.271 140 P CA -0.284 62.865 63.100 0.082 0.000 0.795 140 P CB 1.043 32.819 31.700 0.127 0.000 1.101 141 E N -0.914 119.237 120.200 -0.082 0.000 2.392 141 E HA 0.012 4.362 4.350 0.001 0.000 0.256 141 E C 0.189 176.702 176.600 -0.144 0.000 1.145 141 E CA -0.158 56.107 56.400 -0.224 0.000 0.929 141 E CB -0.304 29.061 29.700 -0.559 0.000 0.998 141 E HN 0.583 nan 8.360 nan 0.000 0.442 142 H N -1.500 117.595 119.070 0.042 0.000 3.100 142 H HA -0.222 4.334 4.556 0.001 0.000 0.271 142 H C 0.310 175.681 175.328 0.072 0.000 1.116 142 H CA 0.369 56.440 56.048 0.037 0.000 1.177 142 H CB -1.197 28.572 29.762 0.012 0.000 1.294 142 H HN 0.406 nan 8.280 nan 0.000 0.334 143 H N 1.346 120.469 119.070 0.088 0.000 2.548 143 H HA 0.074 4.631 4.556 0.001 0.000 0.331 143 H C -1.814 173.564 175.328 0.084 0.000 1.093 143 H CA -2.414 53.682 56.048 0.080 0.000 1.367 143 H CB 1.459 31.265 29.762 0.074 0.000 1.455 143 H HN -0.017 nan 8.280 nan 0.000 0.519 144 P HA -0.062 nan 4.420 nan 0.000 0.220 144 P C 0.951 178.436 177.300 0.308 0.000 1.148 144 P CA 1.696 64.970 63.100 0.290 0.000 0.803 144 P CB 0.181 31.987 31.700 0.177 0.000 0.782 145 A N -0.239 122.849 122.820 0.448 0.000 2.015 145 A HA -0.142 4.178 4.320 0.001 0.000 0.219 145 A C 2.277 179.951 177.584 0.150 0.000 1.163 145 A CA 0.991 53.114 52.037 0.143 0.000 0.646 145 A CB -1.016 17.924 19.000 -0.100 0.000 0.806 145 A HN 0.037 nan 8.150 nan 0.000 0.448 146 R N -0.162 120.405 120.500 0.111 0.000 2.316 146 R HA -0.086 4.254 4.340 0.001 0.000 0.202 146 R C 0.343 176.732 176.300 0.148 0.000 1.029 146 R CA 1.010 57.175 56.100 0.108 0.000 1.018 146 R CB -0.137 30.077 30.300 -0.143 0.000 0.888 146 R HN 0.387 nan 8.270 nan 0.000 0.471 147 D N 0.288 120.748 120.400 0.100 0.000 2.347 147 D HA -0.094 4.547 4.640 0.001 0.000 0.215 147 D C 1.390 177.673 176.300 -0.028 0.000 0.976 147 D CA 0.747 54.779 54.000 0.053 0.000 0.884 147 D CB 0.085 40.907 40.800 0.037 0.000 0.915 147 D HN 0.360 nan 8.370 nan 0.000 0.526 148 M N -0.878 118.626 119.600 -0.160 0.000 2.549 148 M HA -0.060 4.420 4.480 0.001 0.000 0.260 148 M C 0.165 176.050 176.300 -0.691 0.000 1.076 148 M CA 0.902 55.858 55.300 -0.574 0.000 1.090 148 M CB 0.253 32.165 32.600 -1.146 0.000 1.418 148 M HN -0.042 nan 8.290 nan 0.000 0.486 149 W N 1.237 122.586 121.300 0.081 0.000 2.587 149 W HA 0.296 4.956 4.660 0.000 0.000 0.324 149 W C -1.415 175.159 176.519 0.093 0.000 1.008 149 W CA -1.474 55.928 57.345 0.096 0.000 1.265 149 W CB 0.663 30.201 29.460 0.130 0.000 1.328 149 W HN -0.053 nan 8.180 nan 0.000 0.432 150 D N 2.073 122.601 120.400 0.213 0.000 2.352 150 D HA 0.188 4.828 4.640 0.001 0.000 0.245 150 D C 0.403 176.742 176.300 0.065 0.000 1.224 150 D CA 0.597 54.670 54.000 0.122 0.000 0.879 150 D CB 1.073 41.924 40.800 0.085 0.000 1.057 150 D HN -0.086 nan 8.370 nan 0.000 0.491 151 T N 2.131 116.723 114.554 0.064 0.000 2.897 151 T HA 0.232 4.582 4.350 0.001 0.000 0.294 151 T C -0.049 174.503 174.700 -0.247 0.000 1.004 151 T CA -0.292 61.728 62.100 -0.134 0.000 1.106 151 T CB 0.347 69.027 68.868 -0.313 0.000 0.949 151 T HN 0.108 nan 8.240 nan 0.000 0.520 152 F N 2.194 122.038 119.950 -0.177 0.000 2.371 152 F HA 0.391 4.919 4.527 0.001 0.000 0.363 152 F C -0.300 175.347 175.800 -0.256 0.000 1.122 152 F CA -1.364 56.598 58.000 -0.064 0.000 1.129 152 F CB 0.459 39.430 39.000 -0.049 0.000 1.173 152 F HN 0.548 nan 8.300 nan 0.000 0.489 153 W N 5.775 127.227 121.300 0.253 0.000 2.351 153 W HA 0.634 5.294 4.660 0.001 0.000 0.311 153 W C -0.676 175.893 176.519 0.083 0.000 1.168 153 W CA -0.553 56.877 57.345 0.141 0.000 1.200 153 W CB 0.814 30.341 29.460 0.111 0.000 1.221 153 W HN 0.216 nan 8.180 nan 0.000 0.519 154 L N 2.474 123.846 121.223 0.247 0.000 2.358 154 L HA 0.808 5.148 4.340 0.001 0.000 0.268 154 L C 0.389 177.319 176.870 0.099 0.000 1.032 154 L CA -0.772 54.120 54.840 0.087 0.000 0.805 154 L CB 1.652 43.674 42.059 -0.061 0.000 1.253 154 L HN 0.328 nan 8.230 nan 0.000 0.452 155 T N -0.213 114.359 114.554 0.031 0.000 2.864 155 T HA 0.790 5.140 4.350 0.001 0.000 0.299 155 T C -0.809 173.890 174.700 -0.001 0.000 1.166 155 T CA 0.100 62.220 62.100 0.034 0.000 1.007 155 T CB 1.830 70.725 68.868 0.044 0.000 1.219 155 T HN 1.138 nan 8.240 nan 0.000 0.506 156 G N 2.090 110.902 108.800 0.019 0.000 2.592 156 G HA2 0.283 4.243 3.960 0.001 0.000 0.685 156 G HA3 0.283 4.243 3.960 0.001 0.000 0.685 156 G C -1.475 173.457 174.900 0.054 0.000 1.278 156 G CA -0.601 44.512 45.100 0.020 0.000 0.822 156 G HN 0.807 nan 8.290 nan 0.000 0.652 157 E N -0.554 119.684 120.200 0.063 0.000 2.281 157 E HA 0.799 5.150 4.350 0.001 0.000 0.257 157 E C 1.096 177.757 176.600 0.102 0.000 0.971 157 E CA 0.133 56.584 56.400 0.086 0.000 0.839 157 E CB 1.595 31.331 29.700 0.059 0.000 1.238 157 E HN 2.114 nan 8.360 nan 0.000 0.412 158 G N -0.034 108.826 108.800 0.101 0.000 2.213 158 G HA2 -0.276 3.684 3.960 0.001 0.000 0.236 158 G HA3 -0.276 3.684 3.960 0.001 0.000 0.236 158 G C -0.211 174.756 174.900 0.112 0.000 0.991 158 G CA -0.125 45.025 45.100 0.083 0.000 0.629 158 G HN 0.375 nan 8.290 nan 0.000 0.517 159 F N 2.801 122.755 119.950 0.007 0.000 2.438 159 F HA 0.695 5.222 4.527 0.000 0.000 0.356 159 F C 0.864 176.671 175.800 0.012 0.000 1.099 159 F CA -0.742 57.262 58.000 0.006 0.000 1.185 159 F CB 0.625 39.628 39.000 0.005 0.000 1.115 159 F HN 0.031 nan 8.300 nan 0.000 0.526 160 R N 6.590 126.688 120.500 -0.670 0.000 2.247 160 R HA 0.357 4.697 4.340 0.001 0.000 0.329 160 R C -1.336 174.590 176.300 -0.623 0.000 1.014 160 R CA -0.938 54.887 56.100 -0.458 0.000 0.907 160 R CB 0.920 31.047 30.300 -0.288 0.000 1.146 160 R HN 0.563 nan 8.270 nan 0.000 0.499 161 L N 3.705 124.751 121.223 -0.295 0.000 2.281 161 L HA 0.204 4.544 4.340 0.001 0.000 0.285 161 L C -0.015 176.837 176.870 -0.030 0.000 1.074 161 L CA 0.024 54.808 54.840 -0.093 0.000 0.817 161 L CB 0.650 42.812 42.059 0.172 0.000 1.168 161 L HN 0.557 nan 8.230 nan 0.000 0.434 162 E N 3.618 123.794 120.200 -0.040 0.000 2.216 162 E HA 0.627 4.977 4.350 0.001 0.000 0.279 162 E C 0.068 176.696 176.600 0.048 0.000 0.997 162 E CA -0.833 55.565 56.400 -0.003 0.000 0.817 162 E CB 1.134 30.809 29.700 -0.042 0.000 1.096 162 E HN 0.704 nan 8.360 nan 0.000 0.393 163 G N 2.601 111.465 108.800 0.107 0.000 2.588 163 G HA2 0.192 4.153 3.960 0.001 0.000 0.278 163 G HA3 0.192 4.153 3.960 0.001 0.000 0.278 163 G C -1.600 173.318 174.900 0.030 0.000 1.307 163 G CA -1.290 43.907 45.100 0.161 0.000 1.016 163 G HN 0.427 nan 8.290 nan 0.000 0.503 164 P HA -0.080 nan 4.420 nan 0.000 0.215 164 P C 1.272 178.551 177.300 -0.035 0.000 1.157 164 P CA 1.055 64.109 63.100 -0.077 0.000 0.874 164 P CB 0.073 31.729 31.700 -0.074 0.000 0.790 165 L N -1.839 119.404 121.223 0.033 0.000 2.805 165 L HA 0.314 4.655 4.340 0.001 0.000 0.237 165 L C 1.482 178.350 176.870 -0.003 0.000 1.252 165 L CA 0.310 55.148 54.840 -0.002 0.000 1.064 165 L CB -1.167 40.906 42.059 0.023 0.000 1.361 165 L HN 0.186 nan 8.230 nan 0.000 0.474 166 G N 0.072 108.868 108.800 -0.007 0.000 2.257 166 G HA2 -0.315 3.646 3.960 0.001 0.000 0.267 166 G HA3 -0.315 3.646 3.960 0.001 0.000 0.267 166 G C 0.460 175.361 174.900 0.002 0.000 0.984 166 G CA 0.630 45.722 45.100 -0.013 0.000 0.626 166 G HN 0.594 nan 8.290 nan 0.000 0.540 167 E N 1.247 121.463 120.200 0.028 0.000 2.408 167 E HA 0.255 4.605 4.350 0.001 0.000 0.259 167 E C -0.354 176.274 176.600 0.046 0.000 1.110 167 E CA -0.310 56.108 56.400 0.030 0.000 0.929 167 E CB 0.719 30.442 29.700 0.038 0.000 0.971 167 E HN 0.241 nan 8.360 nan 0.000 0.438 168 E N 2.453 122.666 120.200 0.022 0.000 1.865 168 E HA 0.139 4.489 4.350 0.001 0.000 0.269 168 E C -0.641 175.985 176.600 0.043 0.000 1.177 168 E CA -0.299 56.111 56.400 0.017 0.000 0.932 168 E CB 0.687 30.380 29.700 -0.011 0.000 1.066 168 E HN 0.382 nan 8.360 nan 0.000 0.405 169 V N 3.644 123.614 119.914 0.093 0.000 3.336 169 V HA 0.257 4.377 4.120 0.001 0.000 0.304 169 V C 0.254 176.397 176.094 0.082 0.000 1.073 169 V CA -0.075 62.292 62.300 0.112 0.000 1.074 169 V CB 1.461 33.424 31.823 0.234 0.000 1.161 169 V HN 0.639 nan 8.190 nan 0.000 0.460 170 E N 0.426 120.656 120.200 0.051 0.000 2.404 170 E HA 0.766 5.116 4.350 0.001 0.000 0.264 170 E C -0.493 176.141 176.600 0.057 0.000 0.946 170 E CA -0.335 56.097 56.400 0.052 0.000 0.806 170 E CB 2.116 31.828 29.700 0.019 0.000 1.334 170 E HN 1.195 nan 8.360 nan 0.000 0.429 171 G N 0.398 109.246 108.800 0.080 0.000 2.334 171 G HA2 -0.054 3.906 3.960 0.001 0.000 0.566 171 G HA3 -0.054 3.906 3.960 0.001 0.000 0.566 171 G C -1.317 173.678 174.900 0.158 0.000 1.413 171 G CA -1.104 44.062 45.100 0.111 0.000 0.993 171 G HN 0.319 nan 8.290 nan 0.000 0.642 172 R N 0.038 120.659 120.500 0.202 0.000 2.421 172 R HA 0.292 4.632 4.340 0.001 0.000 0.305 172 R C 0.762 177.260 176.300 0.331 0.000 1.039 172 R CA -0.109 56.152 56.100 0.268 0.000 1.003 172 R CB 0.291 30.778 30.300 0.312 0.000 0.959 172 R HN 0.430 nan 8.270 nan 0.000 0.427 173 L N 5.019 126.399 121.223 0.262 0.000 2.436 173 L HA 0.311 4.651 4.340 0.001 0.000 0.265 173 L C -0.197 176.776 176.870 0.171 0.000 1.168 173 L CA -0.290 54.658 54.840 0.180 0.000 0.815 173 L CB 0.380 42.498 42.059 0.098 0.000 1.109 173 L HN 0.479 nan 8.230 nan 0.000 0.462 174 L N 0.851 122.063 121.223 -0.019 0.000 2.940 174 L HA 0.502 4.843 4.340 0.001 0.000 0.270 174 L C -1.224 175.523 176.870 -0.205 0.000 1.030 174 L CA -0.682 54.041 54.840 -0.195 0.000 0.928 174 L CB 1.205 42.918 42.059 -0.577 0.000 1.506 174 L HN 0.269 nan 8.230 nan 0.000 0.405 175 L N 2.020 123.115 121.223 -0.212 0.000 2.290 175 L HA 0.584 4.924 4.340 0.001 0.000 0.284 175 L C 0.512 177.342 176.870 -0.068 0.000 1.078 175 L CA -0.624 54.099 54.840 -0.196 0.000 0.815 175 L CB 1.045 42.896 42.059 -0.347 0.000 1.162 175 L HN 0.807 nan 8.230 nan 0.000 0.435 176 R N 0.645 121.131 120.500 -0.024 0.000 2.583 176 R HA -0.002 4.339 4.340 0.001 0.000 0.274 176 R C 0.663 176.950 176.300 -0.022 0.000 0.998 176 R CA 0.402 56.451 56.100 -0.084 0.000 1.081 176 R CB -0.133 30.120 30.300 -0.078 0.000 0.940 176 R HN 0.726 nan 8.270 nan 0.000 0.413 177 T N -0.748 113.725 114.554 -0.134 0.000 3.107 177 T HA 0.074 4.425 4.350 0.001 0.000 0.249 177 T C 0.173 174.871 174.700 -0.003 0.000 1.096 177 T CA 0.352 62.414 62.100 -0.064 0.000 1.012 177 T CB -0.748 68.062 68.868 -0.098 0.000 0.977 177 T HN 0.955 nan 8.240 nan 0.000 0.527 178 H N -3.006 115.938 119.070 -0.210 0.000 2.935 178 H HA 0.354 4.911 4.556 0.000 0.000 0.297 178 H C 0.316 175.499 175.328 -0.242 0.000 1.423 178 H CA -0.616 55.333 56.048 -0.165 0.000 1.161 178 H CB 0.468 30.184 29.762 -0.076 0.000 1.841 178 H HN -0.020 nan 8.280 nan 0.000 0.506 179 T N -1.687 112.767 114.554 -0.166 0.000 3.055 179 T HA -0.059 4.291 4.350 0.001 0.000 0.265 179 T C 1.655 176.091 174.700 -0.439 0.000 1.111 179 T CA 0.849 62.791 62.100 -0.262 0.000 1.118 179 T CB -0.304 68.456 68.868 -0.178 0.000 0.909 179 T HN 0.445 nan 8.240 nan 0.000 0.501 180 S N 3.048 118.321 115.700 -0.711 0.000 2.381 180 S HA -0.101 4.369 4.470 0.001 0.000 0.230 180 S C -0.155 174.010 174.600 -0.726 0.000 1.052 180 S CA 1.879 59.561 58.200 -0.864 0.000 1.068 180 S CB -1.243 61.084 63.200 -1.454 0.000 0.918 180 S HN 0.588 nan 8.310 nan 0.000 0.448 181 P HA -0.147 nan 4.420 nan 0.000 0.220 181 P C 1.291 178.348 177.300 -0.405 0.000 1.144 181 P CA 1.092 63.901 63.100 -0.485 0.000 0.800 181 P CB -0.097 31.375 31.700 -0.380 0.000 0.772 182 M N 1.015 120.389 119.600 -0.376 0.000 2.374 182 M HA -0.146 4.334 4.480 0.001 0.000 0.264 182 M C 2.160 178.316 176.300 -0.239 0.000 1.067 182 M CA 1.606 56.726 55.300 -0.300 0.000 1.103 182 M CB -1.196 31.254 32.600 -0.249 0.000 1.402 182 M HN -0.018 nan 8.290 nan 0.000 0.444 183 Q N -1.560 118.083 119.800 -0.263 0.000 2.435 183 Q HA -0.028 4.312 4.340 0.001 0.000 0.207 183 Q C 1.321 177.243 176.000 -0.131 0.000 0.956 183 Q CA 1.206 56.904 55.803 -0.175 0.000 0.917 183 Q CB -0.277 28.337 28.738 -0.206 0.000 0.997 183 Q HN 0.404 nan 8.270 nan 0.000 0.497 184 V N 1.148 120.940 119.914 -0.204 0.000 2.426 184 V HA -0.094 4.026 4.120 0.001 0.000 0.242 184 V C 2.340 178.335 176.094 -0.164 0.000 1.036 184 V CA 1.425 63.627 62.300 -0.164 0.000 1.044 184 V CB -0.339 31.393 31.823 -0.151 0.000 0.688 184 V HN 0.333 nan 8.190 nan 0.000 0.462 185 R N -0.723 119.590 120.500 -0.312 0.000 2.080 185 R HA -0.231 4.109 4.340 0.001 0.000 0.236 185 R C 2.324 178.540 176.300 -0.141 0.000 1.137 185 R CA 2.316 58.191 56.100 -0.375 0.000 0.943 185 R CB -0.712 29.276 30.300 -0.520 0.000 0.846 185 R HN 0.570 nan 8.270 nan 0.000 0.431 186 Y N 1.253 121.441 120.300 -0.186 0.000 2.165 186 Y HA -0.208 4.343 4.550 0.000 0.000 0.286 186 Y C 2.340 178.231 175.900 -0.015 0.000 1.155 186 Y CA 1.706 59.738 58.100 -0.114 0.000 1.164 186 Y CB -0.097 38.196 38.460 -0.279 0.000 0.978 186 Y HN -0.029 nan 8.280 nan 0.000 0.513 187 M N -0.661 118.996 119.600 0.094 0.000 2.213 187 M HA -0.153 4.327 4.480 0.001 0.000 0.263 187 M C 2.080 178.458 176.300 0.130 0.000 1.062 187 M CA 1.729 57.094 55.300 0.109 0.000 1.105 187 M CB -0.352 32.157 32.600 -0.152 0.000 1.385 187 M HN 0.384 nan 8.290 nan 0.000 0.417 188 V N -2.897 117.052 119.914 0.059 0.000 3.041 188 V HA 0.106 4.226 4.120 0.001 0.000 0.260 188 V C 1.838 177.968 176.094 0.060 0.000 1.105 188 V CA 1.392 63.774 62.300 0.137 0.000 1.125 188 V CB -1.022 30.908 31.823 0.177 0.000 0.730 188 V HN 0.327 nan 8.190 nan 0.000 0.479 189 A N -0.921 121.851 122.820 -0.079 0.000 2.308 189 A HA 0.432 4.752 4.320 0.001 0.000 0.217 189 A C 0.651 177.831 177.584 -0.673 0.000 1.216 189 A CA 0.267 52.110 52.037 -0.323 0.000 0.864 189 A CB -0.354 18.409 19.000 -0.395 0.000 0.902 189 A HN 0.792 nan 8.150 nan 0.000 0.499 190 H N -2.094 116.800 119.070 -0.293 0.000 2.959 190 H HA 0.617 5.173 4.556 0.000 0.000 0.296 190 H C -0.232 175.078 175.328 -0.030 0.000 1.421 190 H CA -0.023 55.852 56.048 -0.290 0.000 1.206 190 H CB 1.225 30.571 29.762 -0.693 0.000 1.891 190 H HN 0.111 nan 8.280 nan 0.000 0.573 191 T N -0.609 114.032 114.554 0.145 0.000 2.907 191 T HA 0.545 4.896 4.350 0.001 0.000 0.292 191 T C -2.872 171.970 174.700 0.237 0.000 1.043 191 T CA -2.049 60.101 62.100 0.083 0.000 1.003 191 T CB 2.125 70.976 68.868 -0.028 0.000 1.084 191 T HN 0.343 nan 8.240 nan 0.000 0.483 192 P HA 0.419 nan 4.420 nan 0.000 0.276 192 P C -2.449 174.850 177.300 -0.000 0.000 1.252 192 P CA -1.252 61.902 63.100 0.089 0.000 0.802 192 P CB -0.242 31.355 31.700 -0.170 0.000 1.035 193 P HA 0.439 nan 4.420 nan 0.000 0.278 193 P C -0.958 176.367 177.300 0.042 0.000 1.258 193 P CA -0.070 62.966 63.100 -0.107 0.000 0.811 193 P CB 0.597 32.218 31.700 -0.132 0.000 1.063 194 F N -2.557 117.347 119.950 -0.076 0.000 2.807 194 F HA 0.613 5.140 4.527 0.001 0.000 0.316 194 F C -1.566 174.088 175.800 -0.243 0.000 1.162 194 F CA -1.272 56.666 58.000 -0.104 0.000 0.910 194 F CB 1.196 40.203 39.000 0.012 0.000 1.314 194 F HN 0.149 nan 8.300 nan 0.000 0.454 195 R N 2.360 122.877 120.500 0.029 0.000 2.514 195 R HA 0.808 5.149 4.340 0.001 0.000 0.296 195 R C -1.335 174.861 176.300 -0.173 0.000 1.012 195 R CA -0.748 55.155 56.100 -0.327 0.000 0.897 195 R CB 2.505 32.347 30.300 -0.763 0.000 1.184 195 R HN 0.877 nan 8.270 nan 0.000 0.440 196 I N -1.506 118.982 120.570 -0.136 0.000 2.934 196 I HA 0.754 4.924 4.170 0.001 0.000 0.306 196 I C -1.035 175.042 176.117 -0.066 0.000 1.110 196 I CA -1.300 59.885 61.300 -0.192 0.000 1.019 196 I CB 2.470 40.102 38.000 -0.613 0.000 1.227 196 I HN 0.200 nan 8.210 nan 0.000 0.434 197 V N 4.067 123.920 119.914 -0.101 0.000 2.686 197 V HA 0.555 4.676 4.120 0.001 0.000 0.306 197 V C -1.028 174.972 176.094 -0.156 0.000 1.065 197 V CA -0.613 61.590 62.300 -0.162 0.000 0.894 197 V CB 2.316 34.059 31.823 -0.132 0.000 1.004 197 V HN 0.637 nan 8.190 nan 0.000 0.424 198 V N 8.397 128.208 119.914 -0.171 0.000 2.447 198 V HA 0.739 4.859 4.120 0.001 0.000 0.292 198 V C -2.586 173.452 176.094 -0.093 0.000 1.021 198 V CA -1.801 60.417 62.300 -0.138 0.000 0.850 198 V CB 2.344 34.060 31.823 -0.177 0.000 1.005 198 V HN 0.767 nan 8.190 nan 0.000 0.426 199 P HA 0.753 nan 4.420 nan 0.000 0.278 199 P C -0.164 177.118 177.300 -0.030 0.000 1.258 199 P CA -0.104 62.985 63.100 -0.017 0.000 0.811 199 P CB 2.070 33.774 31.700 0.006 0.000 1.063 200 G N -0.269 108.523 108.800 -0.013 0.000 2.384 200 G HA2 0.301 4.261 3.960 0.001 0.000 0.300 200 G HA3 0.301 4.261 3.960 0.001 0.000 0.300 200 G C -1.614 173.159 174.900 -0.211 0.000 1.582 200 G CA -0.906 44.149 45.100 -0.074 0.000 0.875 200 G HN 0.575 nan 8.290 nan 0.000 0.628 201 R N -0.023 120.272 120.500 -0.342 0.000 2.389 201 R HA 0.605 4.946 4.340 0.001 0.000 0.295 201 R C 0.472 176.318 176.300 -0.757 0.000 1.075 201 R CA -0.098 55.557 56.100 -0.742 0.000 1.005 201 R CB 0.912 30.853 30.300 -0.598 0.000 0.987 201 R HN 1.042 nan 8.270 nan 0.000 0.452 202 V N 1.396 120.695 119.914 -1.026 0.000 2.960 202 V HA 0.747 4.867 4.120 0.001 0.000 0.315 202 V C -1.086 174.262 176.094 -1.242 0.000 1.087 202 V CA -1.053 60.699 62.300 -0.914 0.000 0.982 202 V CB 1.810 33.224 31.823 -0.682 0.000 1.039 202 V HN 0.600 nan 8.190 nan 0.000 0.437 203 F N 0.920 120.713 119.950 -0.262 0.000 2.551 203 F HA 0.885 5.412 4.527 0.000 0.000 0.316 203 F C 0.292 176.181 175.800 0.148 0.000 1.089 203 F CA -0.734 57.259 58.000 -0.011 0.000 0.915 203 F CB 2.362 41.419 39.000 0.095 0.000 1.186 203 F HN 0.449 nan 8.300 nan 0.000 0.456 204 R N 1.583 122.343 120.500 0.434 0.000 2.548 204 R HA 0.278 4.618 4.340 0.001 0.000 0.280 204 R C -1.770 174.474 176.300 -0.094 0.000 1.061 204 R CA -0.909 55.303 56.100 0.188 0.000 0.915 204 R CB 2.476 32.974 30.300 0.329 0.000 1.210 204 R HN 0.574 nan 8.270 nan 0.000 0.442 205 F N 3.363 122.860 119.950 -0.756 0.000 2.490 205 F HA 0.145 4.672 4.527 0.001 0.000 0.357 205 F C 0.144 175.830 175.800 -0.191 0.000 1.166 205 F CA 0.675 58.214 58.000 -0.769 0.000 1.116 205 F CB 0.118 38.659 39.000 -0.765 0.000 1.171 205 F HN 0.473 nan 8.300 nan 0.000 0.576 206 E N 3.321 123.493 120.200 -0.047 0.000 2.412 206 E HA 0.198 4.548 4.350 0.001 0.000 0.279 206 E C -1.667 174.936 176.600 0.006 0.000 0.984 206 E CA -1.058 55.390 56.400 0.081 0.000 0.788 206 E CB 1.503 31.277 29.700 0.123 0.000 1.277 206 E HN 0.419 nan 8.360 nan 0.000 0.455 207 Q N 1.008 120.829 119.800 0.036 0.000 2.293 207 Q HA 0.205 4.546 4.340 0.001 0.000 0.263 207 Q C -1.116 174.898 176.000 0.023 0.000 1.002 207 Q CA 0.410 56.219 55.803 0.011 0.000 0.910 207 Q CB 1.041 29.784 28.738 0.008 0.000 1.185 207 Q HN 0.373 nan 8.270 nan 0.000 0.401 208 T N 5.496 120.066 114.554 0.026 0.000 2.743 208 T HA 0.222 4.573 4.350 0.001 0.000 0.290 208 T C -0.440 174.279 174.700 0.032 0.000 0.908 208 T CA -0.126 62.005 62.100 0.051 0.000 1.092 208 T CB -0.152 68.745 68.868 0.048 0.000 0.882 208 T HN 0.723 nan 8.240 nan 0.000 0.531 209 D N 2.580 123.012 120.400 0.053 0.000 2.658 209 D HA 0.621 5.261 4.640 0.001 0.000 0.243 209 D C 1.469 177.787 176.300 0.030 0.000 1.159 209 D CA -0.614 53.400 54.000 0.024 0.000 1.084 209 D CB 0.063 40.858 40.800 -0.007 0.000 1.227 209 D HN 0.244 nan 8.370 nan 0.000 0.636 210 A N -1.256 121.574 122.820 0.017 0.000 2.066 210 A HA 0.123 4.444 4.320 0.001 0.000 0.218 210 A C 1.487 179.076 177.584 0.007 0.000 1.157 210 A CA 1.756 53.776 52.037 -0.029 0.000 0.670 210 A CB -0.833 18.144 19.000 -0.039 0.000 0.804 210 A HN 0.692 nan 8.150 nan 0.000 0.453 211 T N -3.674 110.946 114.554 0.110 0.000 3.442 211 T HA 0.482 4.833 4.350 0.001 0.000 0.295 211 T C -0.522 174.062 174.700 -0.193 0.000 1.007 211 T CA -0.395 61.713 62.100 0.014 0.000 0.962 211 T CB -0.385 68.480 68.868 -0.005 0.000 1.187 211 T HN 0.328 nan 8.240 nan 0.000 0.490 212 H N 0.057 119.104 119.070 -0.038 0.000 2.947 212 H HA 0.700 5.256 4.556 0.000 0.000 0.354 212 H C -0.878 174.443 175.328 -0.011 0.000 1.085 212 H CA -0.530 55.482 56.048 -0.059 0.000 1.253 212 H CB 1.581 31.313 29.762 -0.050 0.000 1.757 212 H HN 0.107 nan 8.280 nan 0.000 0.523 213 E N 0.741 120.975 120.200 0.058 0.000 2.359 213 E HA 0.607 4.957 4.350 0.001 0.000 0.266 213 E C -0.099 176.663 176.600 0.270 0.000 0.920 213 E CA -0.770 55.737 56.400 0.177 0.000 0.788 213 E CB 2.510 32.379 29.700 0.281 0.000 1.279 213 E HN 0.640 nan 8.360 nan 0.000 0.438 214 A N 0.777 123.775 122.820 0.296 0.000 2.169 214 A HA 0.208 4.528 4.320 0.001 0.000 0.210 214 A C 0.292 178.108 177.584 0.387 0.000 1.168 214 A CA 0.259 52.508 52.037 0.353 0.000 0.813 214 A CB 0.662 19.826 19.000 0.273 0.000 0.861 214 A HN 0.158 nan 8.150 nan 0.000 0.481 215 V N 1.959 122.042 119.914 0.282 0.000 2.357 215 V HA 0.544 4.664 4.120 0.001 0.000 0.281 215 V C -0.757 175.495 176.094 0.264 0.000 1.015 215 V CA -0.593 61.696 62.300 -0.017 0.000 0.827 215 V CB 0.164 31.796 31.823 -0.319 0.000 1.018 215 V HN 0.450 nan 8.190 nan 0.000 0.432 216 F N 1.636 121.543 119.950 -0.072 0.000 2.922 216 F HA 0.860 5.387 4.527 0.000 0.000 0.345 216 F C -0.711 174.972 175.800 -0.195 0.000 1.209 216 F CA -1.452 56.581 58.000 0.056 0.000 1.018 216 F CB 1.223 40.267 39.000 0.073 0.000 1.472 216 F HN 0.296 nan 8.300 nan 0.000 0.521 217 H N -0.608 118.525 119.070 0.105 0.000 2.637 217 H HA 0.628 5.185 4.556 0.001 0.000 0.363 217 H C -1.137 174.227 175.328 0.060 0.000 1.131 217 H CA -0.706 55.316 56.048 -0.045 0.000 1.183 217 H CB 1.902 31.615 29.762 -0.082 0.000 1.637 217 H HN 0.525 nan 8.280 nan 0.000 0.531 218 Q N 1.002 120.860 119.800 0.097 0.000 2.445 218 Q HA 0.584 4.924 4.340 0.001 0.000 0.281 218 Q C -1.271 174.773 176.000 0.075 0.000 1.101 218 Q CA -1.351 54.521 55.803 0.115 0.000 0.833 218 Q CB 3.205 31.999 28.738 0.094 0.000 1.416 218 Q HN 0.383 nan 8.270 nan 0.000 0.451 219 L N 1.089 122.368 121.223 0.093 0.000 2.457 219 L HA 0.353 4.693 4.340 0.001 0.000 0.266 219 L C -1.083 175.836 176.870 0.081 0.000 0.979 219 L CA -0.172 54.711 54.840 0.072 0.000 0.857 219 L CB 1.483 43.610 42.059 0.114 0.000 1.213 219 L HN 0.465 nan 8.230 nan 0.000 0.418 220 E N 2.499 122.671 120.200 -0.047 0.000 2.314 220 E HA 0.723 5.073 4.350 0.001 0.000 0.262 220 E C -0.335 176.024 176.600 -0.401 0.000 1.093 220 E CA -0.416 55.889 56.400 -0.158 0.000 0.908 220 E CB 1.871 31.440 29.700 -0.218 0.000 1.091 220 E HN 0.758 nan 8.360 nan 0.000 0.425 221 G N 0.628 108.900 108.800 -0.881 0.000 2.638 221 G HA2 0.548 4.508 3.960 0.001 0.000 0.302 221 G HA3 0.548 4.508 3.960 0.001 0.000 0.302 221 G C -1.766 172.644 174.900 -0.816 0.000 1.365 221 G CA -0.414 43.859 45.100 -1.378 0.000 0.987 221 G HN 0.244 nan 8.290 nan 0.000 0.495 222 L N 2.030 122.990 121.223 -0.439 0.000 2.580 222 L HA 0.655 4.995 4.340 0.001 0.000 0.266 222 L C -1.427 175.220 176.870 -0.372 0.000 0.955 222 L CA -0.557 54.092 54.840 -0.318 0.000 0.886 222 L CB 2.185 44.147 42.059 -0.162 0.000 1.263 222 L HN 0.391 nan 8.230 nan 0.000 0.406 223 V N 5.867 125.369 119.914 -0.687 0.000 2.409 223 V HA 0.636 4.756 4.120 0.001 0.000 0.290 223 V C -0.362 175.273 176.094 -0.765 0.000 1.017 223 V CA -0.563 61.222 62.300 -0.858 0.000 0.841 223 V CB 1.697 32.798 31.823 -1.203 0.000 1.003 223 V HN 0.515 nan 8.190 nan 0.000 0.426 224 V N 3.207 122.623 119.914 -0.831 0.000 2.769 224 V HA 1.057 5.177 4.120 0.001 0.000 0.312 224 V C 0.528 176.327 176.094 -0.493 0.000 1.058 224 V CA 0.007 61.980 62.300 -0.546 0.000 0.952 224 V CB 1.855 33.407 31.823 -0.452 0.000 1.019 224 V HN 1.111 nan 8.190 nan 0.000 0.445 225 G N 1.694 110.330 108.800 -0.273 0.000 2.358 225 G HA2 0.271 4.231 3.960 0.001 0.000 0.301 225 G HA3 0.271 4.231 3.960 0.001 0.000 0.301 225 G C -1.268 173.549 174.900 -0.139 0.000 1.539 225 G CA -0.817 44.151 45.100 -0.219 0.000 0.893 225 G HN 0.714 nan 8.290 nan 0.000 0.636 226 E N -0.206 119.924 120.200 -0.117 0.000 2.415 226 E HA 0.395 4.746 4.350 0.001 0.000 0.263 226 E C 1.445 178.021 176.600 -0.040 0.000 0.995 226 E CA 1.421 57.776 56.400 -0.075 0.000 0.915 226 E CB 0.257 29.916 29.700 -0.068 0.000 0.951 226 E HN 2.077 nan 8.360 nan 0.000 0.449 227 G N 4.281 113.081 108.800 -0.000 0.000 2.179 227 G HA2 -0.286 3.675 3.960 0.001 0.000 0.260 227 G HA3 -0.286 3.675 3.960 0.001 0.000 0.260 227 G C 0.355 175.322 174.900 0.112 0.000 0.977 227 G CA 0.090 45.218 45.100 0.047 0.000 0.641 227 G HN 0.582 nan 8.290 nan 0.000 0.533 228 I N 1.610 122.230 120.570 0.083 0.000 2.533 228 I HA 0.420 4.590 4.170 0.001 0.000 0.284 228 I C 0.921 177.244 176.117 0.343 0.000 1.109 228 I CA 0.592 62.001 61.300 0.183 0.000 1.412 228 I CB 0.997 39.025 38.000 0.046 0.000 1.396 228 I HN 0.378 nan 8.210 nan 0.000 0.543 229 A N 6.117 129.289 122.820 0.586 0.000 2.387 229 A HA 0.488 4.808 4.320 0.001 0.000 0.298 229 A C 0.584 178.262 177.584 0.157 0.000 1.165 229 A CA -0.803 51.375 52.037 0.235 0.000 0.814 229 A CB 1.461 20.474 19.000 0.022 0.000 1.357 229 A HN 0.815 nan 8.150 nan 0.000 0.443 230 M N 0.295 119.913 119.600 0.029 0.000 2.446 230 M HA -0.072 4.409 4.480 0.001 0.000 0.263 230 M C 1.751 177.923 176.300 -0.212 0.000 1.066 230 M CA 1.810 57.073 55.300 -0.062 0.000 1.087 230 M CB -0.175 32.388 32.600 -0.062 0.000 1.406 230 M HN 0.869 nan 8.290 nan 0.000 0.459 231 A N -0.780 121.880 122.820 -0.266 0.000 2.015 231 A HA -0.183 4.137 4.320 0.001 0.000 0.219 231 A C 1.482 178.869 177.584 -0.328 0.000 1.163 231 A CA 1.678 53.515 52.037 -0.334 0.000 0.646 231 A CB -1.031 17.747 19.000 -0.370 0.000 0.806 231 A HN 0.722 nan 8.150 nan 0.000 0.448 232 H N -1.525 117.508 119.070 -0.063 0.000 2.436 232 H HA 0.045 4.601 4.556 0.001 0.000 0.294 232 H C 1.916 177.030 175.328 -0.357 0.000 1.048 232 H CA 0.991 57.032 56.048 -0.012 0.000 1.353 232 H CB 0.002 29.932 29.762 0.280 0.000 1.414 232 H HN 0.428 nan 8.280 nan 0.000 0.536 233 L N 1.497 122.313 121.223 -0.680 0.000 2.017 233 L HA -0.128 4.212 4.340 0.001 0.000 0.208 233 L C 1.720 178.297 176.870 -0.488 0.000 1.073 233 L CA 1.802 55.959 54.840 -1.138 0.000 0.745 233 L CB -0.316 41.288 42.059 -0.757 0.000 0.894 233 L HN -0.004 nan 8.230 nan 0.000 0.432 234 K N -0.487 119.626 120.400 -0.478 0.000 2.147 234 K HA -0.085 4.235 4.320 0.001 0.000 0.205 234 K C 1.957 178.508 176.600 -0.081 0.000 1.049 234 K CA 1.160 57.172 56.287 -0.459 0.000 0.936 234 K CB -0.599 31.545 32.500 -0.593 0.000 0.722 234 K HN 0.597 nan 8.250 nan 0.000 0.446 235 G N 0.883 109.648 108.800 -0.059 0.000 2.421 235 G HA2 -0.179 3.782 3.960 0.001 0.000 0.217 235 G HA3 -0.179 3.782 3.960 0.001 0.000 0.217 235 G C 1.580 176.581 174.900 0.169 0.000 1.143 235 G CA 0.767 45.913 45.100 0.078 0.000 0.784 235 G HN 0.325 nan 8.290 nan 0.000 0.541 236 A N 1.351 124.247 122.820 0.127 0.000 1.858 236 A HA 0.012 4.332 4.320 0.001 0.000 0.216 236 A C 2.304 179.935 177.584 0.078 0.000 1.190 236 A CA 1.445 53.607 52.037 0.208 0.000 0.617 236 A CB -0.348 18.860 19.000 0.347 0.000 0.827 236 A HN 0.244 nan 8.150 nan 0.000 0.443 237 I N -1.321 119.236 120.570 -0.021 0.000 2.286 237 I HA -0.221 3.949 4.170 0.001 0.000 0.248 237 I C 2.379 178.507 176.117 0.018 0.000 1.115 237 I CA 1.450 62.666 61.300 -0.139 0.000 1.392 237 I CB -1.662 36.177 38.000 -0.269 0.000 1.065 237 I HN 0.582 nan 8.210 nan 0.000 0.418 238 Y N 2.424 122.752 120.300 0.046 0.000 2.128 238 Y HA -0.239 4.312 4.550 0.001 0.000 0.284 238 Y C 2.540 178.454 175.900 0.022 0.000 1.154 238 Y CA 1.810 59.954 58.100 0.074 0.000 1.149 238 Y CB -0.073 38.434 38.460 0.078 0.000 0.976 238 Y HN 0.112 nan 8.280 nan 0.000 0.505 239 E N 0.138 120.371 120.200 0.055 0.000 2.106 239 E HA -0.178 4.172 4.350 0.001 0.000 0.192 239 E C 2.192 178.652 176.600 -0.234 0.000 0.984 239 E CA 1.100 57.456 56.400 -0.075 0.000 0.806 239 E CB -0.636 29.086 29.700 0.036 0.000 0.750 239 E HN 0.504 nan 8.360 nan 0.000 0.458 240 L N 1.068 122.133 121.223 -0.263 0.000 1.989 240 L HA -0.139 4.201 4.340 0.001 0.000 0.211 240 L C 2.178 178.880 176.870 -0.280 0.000 1.071 240 L CA 2.303 56.915 54.840 -0.380 0.000 0.749 240 L CB -1.013 40.846 42.059 -0.333 0.000 0.890 240 L HN 0.033 nan 8.230 nan 0.000 0.431 241 A N -1.032 121.681 122.820 -0.180 0.000 1.851 241 A HA -0.261 4.060 4.320 0.001 0.000 0.216 241 A C 2.155 179.653 177.584 -0.144 0.000 1.195 241 A CA 1.849 53.843 52.037 -0.072 0.000 0.622 241 A CB -0.822 18.183 19.000 0.009 0.000 0.831 241 A HN 0.620 nan 8.150 nan 0.000 0.444 242 Q N -0.632 118.999 119.800 -0.283 0.000 2.062 242 Q HA -0.266 4.075 4.340 0.001 0.000 0.209 242 Q C 2.409 178.301 176.000 -0.180 0.000 0.996 242 Q CA 2.057 57.713 55.803 -0.245 0.000 0.859 242 Q CB -0.869 27.666 28.738 -0.338 0.000 0.920 242 Q HN 0.687 nan 8.270 nan 0.000 0.415 243 A N -0.174 122.512 122.820 -0.223 0.000 2.019 243 A HA -0.125 4.195 4.320 0.001 0.000 0.219 243 A C 1.997 179.414 177.584 -0.277 0.000 1.164 243 A CA 1.068 52.972 52.037 -0.223 0.000 0.644 243 A CB -0.227 18.618 19.000 -0.258 0.000 0.805 243 A HN 0.278 nan 8.150 nan 0.000 0.449 244 L N -3.173 117.821 121.223 -0.381 0.000 2.408 244 L HA 0.347 4.688 4.340 0.001 0.000 0.215 244 L C 0.714 177.069 176.870 -0.859 0.000 1.081 244 L CA 1.386 55.821 54.840 -0.675 0.000 0.840 244 L CB -0.079 41.449 42.059 -0.885 0.000 1.002 244 L HN 0.365 nan 8.230 nan 0.000 0.468 245 F N -0.979 118.921 119.950 -0.084 0.000 2.838 245 F HA 0.608 5.136 4.527 0.001 0.000 0.329 245 F C 1.078 176.865 175.800 -0.021 0.000 1.116 245 F CA -0.066 57.914 58.000 -0.034 0.000 1.155 245 F CB -0.034 38.959 39.000 -0.011 0.000 1.106 245 F HN -0.014 nan 8.300 nan 0.000 0.538 246 G N 0.979 109.821 108.800 0.070 0.000 2.712 246 G HA2 -0.158 3.803 3.960 0.001 0.000 0.683 246 G HA3 -0.158 3.803 3.960 0.001 0.000 0.683 246 G C -2.329 172.595 174.900 0.040 0.000 1.320 246 G CA -0.869 44.260 45.100 0.049 0.000 0.847 246 G HN -0.054 nan 8.290 nan 0.000 0.553 247 P HA 0.079 nan 4.420 nan 0.000 0.225 247 P C 0.801 178.144 177.300 0.072 0.000 1.148 247 P CA 1.436 64.564 63.100 0.047 0.000 0.779 247 P CB 0.116 31.844 31.700 0.048 0.000 0.780 248 D N -1.585 118.866 120.400 0.085 0.000 2.325 248 D HA 0.068 4.708 4.640 0.001 0.000 0.225 248 D C 0.584 176.989 176.300 0.175 0.000 1.096 248 D CA 0.413 54.480 54.000 0.111 0.000 0.844 248 D CB -0.025 40.836 40.800 0.101 0.000 0.925 248 D HN 0.081 nan 8.370 nan 0.000 0.513 249 S N 0.783 116.572 115.700 0.148 0.000 2.672 249 S HA 0.536 5.006 4.470 0.001 0.000 0.276 249 S C -0.326 174.367 174.600 0.155 0.000 1.207 249 S CA -0.466 57.842 58.200 0.179 0.000 1.002 249 S CB 0.897 64.201 63.200 0.173 0.000 0.998 249 S HN 0.121 nan 8.310 nan 0.000 0.542 250 K N 0.551 121.066 120.400 0.191 0.000 2.587 250 K HA 0.594 4.915 4.320 0.001 0.000 0.276 250 K C -1.167 175.669 176.600 0.393 0.000 0.956 250 K CA -1.081 55.364 56.287 0.262 0.000 0.857 250 K CB 1.046 33.691 32.500 0.242 0.000 1.431 250 K HN 0.456 nan 8.250 nan 0.000 0.420 251 V N -1.394 118.803 119.914 0.472 0.000 2.966 251 V HA 0.716 4.836 4.120 0.001 0.000 0.317 251 V C -0.405 175.997 176.094 0.515 0.000 1.070 251 V CA -0.883 61.719 62.300 0.504 0.000 1.008 251 V CB 1.626 33.682 31.823 0.387 0.000 1.070 251 V HN 0.924 nan 8.190 nan 0.000 0.457 252 R N 1.566 122.241 120.500 0.291 0.000 2.564 252 R HA 0.628 4.968 4.340 0.001 0.000 0.284 252 R C -2.286 173.973 176.300 -0.067 0.000 1.031 252 R CA -0.536 55.589 56.100 0.042 0.000 0.904 252 R CB 1.896 31.884 30.300 -0.519 0.000 1.199 252 R HN 0.729 nan 8.270 nan 0.000 0.443 253 F N 2.199 122.183 119.950 0.056 0.000 2.482 253 F HA 0.447 4.974 4.527 0.001 0.000 0.331 253 F C 0.042 175.864 175.800 0.036 0.000 1.115 253 F CA -0.418 57.639 58.000 0.094 0.000 0.955 253 F CB 2.357 41.415 39.000 0.098 0.000 1.136 253 F HN 0.313 nan 8.300 nan 0.000 0.452 254 Q N 3.668 123.574 119.800 0.177 0.000 2.375 254 Q HA 0.429 4.769 4.340 0.001 0.000 0.271 254 Q C -2.650 173.427 176.000 0.127 0.000 1.074 254 Q CA -2.363 53.499 55.803 0.098 0.000 0.808 254 Q CB 2.819 31.566 28.738 0.015 0.000 1.327 254 Q HN 0.246 nan 8.270 nan 0.000 0.441 255 P HA 0.061 nan 4.420 nan 0.000 0.267 255 P C -1.242 176.102 177.300 0.073 0.000 1.205 255 P CA 0.116 63.278 63.100 0.102 0.000 0.765 255 P CB 0.725 32.469 31.700 0.072 0.000 0.828 256 V N 4.330 124.295 119.914 0.085 0.000 3.181 256 V HA 0.502 4.622 4.120 0.001 0.000 0.308 256 V C -1.675 174.396 176.094 -0.039 0.000 1.214 256 V CA -0.947 61.347 62.300 -0.010 0.000 1.053 256 V CB 2.219 34.008 31.823 -0.057 0.000 1.069 256 V HN 0.355 nan 8.190 nan 0.000 0.441 257 Y N 3.232 123.312 120.300 -0.367 0.000 2.361 257 Y HA 0.804 5.354 4.550 0.001 0.000 0.332 257 Y C -1.422 174.017 175.900 -0.768 0.000 1.101 257 Y CA -1.398 56.479 58.100 -0.371 0.000 1.137 257 Y CB 1.538 39.867 38.460 -0.218 0.000 1.207 257 Y HN 0.475 nan 8.280 nan 0.000 0.463 258 F N 6.363 125.774 119.950 -0.897 0.000 2.604 258 F HA 0.343 4.870 4.527 0.001 0.000 0.316 258 F C -2.069 173.112 175.800 -1.031 0.000 1.136 258 F CA -2.188 55.183 58.000 -1.049 0.000 0.989 258 F CB 1.911 40.360 39.000 -0.918 0.000 1.258 258 F HN 0.311 nan 8.300 nan 0.000 0.451 259 P HA -0.118 nan 4.420 nan 0.000 0.222 259 P C 0.926 178.197 177.300 -0.048 0.000 1.147 259 P CA 1.236 64.232 63.100 -0.174 0.000 0.790 259 P CB -0.098 31.613 31.700 0.018 0.000 0.780 260 F N -1.761 118.206 119.950 0.028 0.000 2.732 260 F HA 0.311 4.838 4.527 0.001 0.000 0.303 260 F C 0.473 176.343 175.800 0.118 0.000 1.110 260 F CA -1.081 56.929 58.000 0.018 0.000 1.355 260 F CB -1.121 37.845 39.000 -0.057 0.000 1.081 260 F HN -0.256 nan 8.300 nan 0.000 0.565 261 V N -1.826 118.137 119.914 0.081 0.000 3.049 261 V HA 0.872 4.992 4.120 0.001 0.000 0.309 261 V C -1.260 174.954 176.094 0.199 0.000 1.148 261 V CA -1.142 61.246 62.300 0.147 0.000 0.990 261 V CB 2.083 33.969 31.823 0.106 0.000 1.039 261 V HN 0.060 nan 8.190 nan 0.000 0.430 262 E N 2.260 122.544 120.200 0.140 0.000 2.683 262 E HA 0.524 4.874 4.350 0.001 0.000 0.339 262 E C -3.164 173.477 176.600 0.068 0.000 0.921 262 E CA -0.689 55.779 56.400 0.114 0.000 0.786 262 E CB 1.933 31.682 29.700 0.081 0.000 1.363 262 E HN 0.724 nan 8.360 nan 0.000 0.401 263 P HA 0.334 nan 4.420 nan 0.000 0.268 263 P C -0.303 177.094 177.300 0.161 0.000 1.208 263 P CA -0.064 63.106 63.100 0.117 0.000 0.777 263 P CB 0.914 32.671 31.700 0.094 0.000 0.875 264 G N 0.090 109.002 108.800 0.187 0.000 2.489 264 G HA2 0.729 4.689 3.960 0.001 0.000 0.327 264 G HA3 0.729 4.689 3.960 0.001 0.000 0.327 264 G C -1.511 173.552 174.900 0.271 0.000 1.189 264 G CA -0.469 44.781 45.100 0.250 0.000 0.962 264 G HN 0.662 nan 8.290 nan 0.000 0.486 265 A N 0.272 123.316 122.820 0.372 0.000 2.601 265 A HA 0.748 5.068 4.320 0.001 0.000 0.291 265 A C -0.984 176.849 177.584 0.415 0.000 1.075 265 A CA -0.696 51.563 52.037 0.369 0.000 0.671 265 A CB 1.519 20.789 19.000 0.449 0.000 1.277 265 A HN 1.120 nan 8.150 nan 0.000 0.417 266 Q N 0.106 120.072 119.800 0.276 0.000 2.365 266 Q HA 0.835 5.175 4.340 0.001 0.000 0.269 266 Q C -1.168 174.849 176.000 0.027 0.000 1.061 266 Q CA -0.725 55.155 55.803 0.128 0.000 0.816 266 Q CB 1.936 30.697 28.738 0.039 0.000 1.325 266 Q HN 1.200 nan 8.270 nan 0.000 0.446 267 F N -0.568 119.287 119.950 -0.158 0.000 2.563 267 F HA 0.963 5.490 4.527 0.000 0.000 0.316 267 F C -1.304 174.385 175.800 -0.185 0.000 1.076 267 F CA -1.154 56.588 58.000 -0.430 0.000 0.921 267 F CB 1.700 40.127 39.000 -0.954 0.000 1.209 267 F HN 0.761 nan 8.300 nan 0.000 0.462 268 A N 1.926 124.775 122.820 0.049 0.000 2.435 268 A HA 0.851 5.172 4.320 0.001 0.000 0.304 268 A C -1.048 176.834 177.584 0.496 0.000 1.064 268 A CA -0.516 51.658 52.037 0.228 0.000 0.727 268 A CB 1.646 20.797 19.000 0.253 0.000 1.284 268 A HN 1.700 nan 8.150 nan 0.000 0.415 269 V N -1.188 118.996 119.914 0.450 0.000 2.715 269 V HA 0.686 4.806 4.120 0.001 0.000 0.310 269 V C -0.282 175.885 176.094 0.121 0.000 1.054 269 V CA -0.969 61.552 62.300 0.369 0.000 0.928 269 V CB 1.671 33.677 31.823 0.306 0.000 1.007 269 V HN 0.992 nan 8.190 nan 0.000 0.437 270 W N 5.549 126.614 121.300 -0.393 0.000 2.322 270 W HA 0.384 5.044 4.660 0.001 0.000 0.307 270 W C -1.371 174.850 176.519 -0.496 0.000 1.220 270 W CA -0.539 56.323 57.345 -0.804 0.000 1.210 270 W CB 1.567 30.418 29.460 -1.016 0.000 1.223 270 W HN 0.939 nan 8.180 nan 0.000 0.511 271 W N 11.896 132.250 121.300 -1.577 0.000 2.289 271 W HA 0.268 4.928 4.660 0.001 0.000 0.342 271 W C -1.546 174.138 176.519 -1.392 0.000 0.958 271 W CA -3.215 53.258 57.345 -1.453 0.000 1.492 271 W CB 0.198 28.913 29.460 -1.242 0.000 1.336 271 W HN 0.256 nan 8.180 nan 0.000 0.371 272 P HA -0.310 nan 4.420 nan 0.000 0.216 272 P C 0.850 177.719 177.300 -0.718 0.000 1.157 272 P CA 2.277 65.013 63.100 -0.606 0.000 0.880 272 P CB 0.571 32.180 31.700 -0.151 0.000 0.791 273 E N 0.244 119.937 120.200 -0.845 0.000 2.000 273 E HA -0.104 4.246 4.350 0.001 0.000 0.199 273 E C 2.485 178.334 176.600 -1.251 0.000 1.011 273 E CA 1.909 57.817 56.400 -0.820 0.000 0.836 273 E CB -1.680 27.737 29.700 -0.472 0.000 0.778 273 E HN 0.289 nan 8.360 nan 0.000 0.462 274 G N -0.463 106.762 108.800 -2.624 0.000 2.586 274 G HA2 0.010 3.971 3.960 0.001 0.000 0.215 274 G HA3 0.010 3.971 3.960 0.001 0.000 0.215 274 G C 0.843 175.018 174.900 -1.209 0.000 1.128 274 G CA 0.470 44.237 45.100 -2.221 0.000 0.774 274 G HN 0.532 nan 8.290 nan 0.000 0.543 275 G N 0.338 108.398 108.800 -1.233 0.000 2.372 275 G HA2 -0.165 3.795 3.960 0.001 0.000 0.290 275 G HA3 -0.165 3.795 3.960 0.001 0.000 0.290 275 G C 0.094 174.502 174.900 -0.820 0.000 0.965 275 G CA 0.912 45.478 45.100 -0.890 0.000 1.263 275 G HN 1.150 nan 8.290 nan 0.000 0.498 276 K N -1.468 118.138 120.400 -1.323 0.000 2.625 276 K HA 0.427 4.748 4.320 0.001 0.000 0.284 276 K C -1.052 175.273 176.600 -0.458 0.000 0.984 276 K CA -1.505 54.468 56.287 -0.523 0.000 0.865 276 K CB 0.878 33.319 32.500 -0.099 0.000 1.468 276 K HN 0.072 nan 8.250 nan 0.000 0.407 277 W N 2.414 123.815 121.300 0.168 0.000 2.345 277 W HA 0.374 5.034 4.660 0.001 0.000 0.308 277 W C -0.381 176.169 176.519 0.052 0.000 1.273 277 W CA -0.479 56.982 57.345 0.192 0.000 1.243 277 W CB 0.703 30.312 29.460 0.248 0.000 1.260 277 W HN 0.263 nan 8.180 nan 0.000 0.509 278 L N 4.596 125.937 121.223 0.197 0.000 2.264 278 L HA 0.253 4.594 4.340 0.001 0.000 0.289 278 L C 0.457 177.385 176.870 0.096 0.000 1.044 278 L CA -0.865 54.021 54.840 0.076 0.000 0.807 278 L CB 0.598 42.620 42.059 -0.061 0.000 1.192 278 L HN 0.235 nan 8.230 nan 0.000 0.425 279 E N 4.311 124.535 120.200 0.040 0.000 2.104 279 E HA 0.091 4.441 4.350 0.001 0.000 0.278 279 E C 0.641 177.168 176.600 -0.121 0.000 1.127 279 E CA 0.113 56.488 56.400 -0.042 0.000 0.897 279 E CB 1.332 31.002 29.700 -0.051 0.000 1.043 279 E HN 0.630 nan 8.360 nan 0.000 0.410 280 L N 1.315 122.409 121.223 -0.217 0.000 2.084 280 L HA 0.129 4.469 4.340 0.001 0.000 0.202 280 L C 1.229 177.849 176.870 -0.417 0.000 1.074 280 L CA 0.992 55.684 54.840 -0.247 0.000 0.757 280 L CB 0.140 42.166 42.059 -0.054 0.000 0.918 280 L HN 0.549 nan 8.230 nan 0.000 0.444 281 G N -1.953 106.242 108.800 -1.008 0.000 2.488 281 G HA2 0.469 4.429 3.960 0.001 0.000 0.301 281 G HA3 0.469 4.429 3.960 0.001 0.000 0.301 281 G C -1.402 173.073 174.900 -0.709 0.000 1.339 281 G CA -0.038 44.668 45.100 -0.658 0.000 0.803 281 G HN 0.160 nan 8.290 nan 0.000 0.482 282 G N -1.575 107.179 108.800 -0.077 0.000 2.509 282 G HA2 1.002 4.962 3.960 0.001 0.000 0.328 282 G HA3 1.002 4.962 3.960 0.001 0.000 0.328 282 G C -0.180 174.930 174.900 0.350 0.000 1.194 282 G CA 0.466 45.677 45.100 0.186 0.000 0.967 282 G HN 1.906 nan 8.290 nan 0.000 0.488 283 A N -1.643 121.423 122.820 0.409 0.000 2.573 283 A HA 1.046 5.366 4.320 0.001 0.000 0.310 283 A C -0.076 177.718 177.584 0.350 0.000 1.142 283 A CA 0.270 52.566 52.037 0.431 0.000 0.620 283 A CB 1.058 20.424 19.000 0.609 0.000 1.382 283 A HN 2.610 nan 8.150 nan 0.000 0.545 284 G N -1.738 107.257 108.800 0.326 0.000 2.368 284 G HA2 0.557 4.517 3.960 0.001 0.000 0.302 284 G HA3 0.557 4.517 3.960 0.001 0.000 0.302 284 G C -1.242 173.805 174.900 0.246 0.000 1.329 284 G CA -0.568 44.687 45.100 0.258 0.000 0.935 284 G HN 0.923 nan 8.290 nan 0.000 0.590 285 M N 1.346 121.065 119.600 0.197 0.000 2.120 285 M HA 0.336 4.817 4.480 0.001 0.000 0.354 285 M C 1.002 177.377 176.300 0.123 0.000 1.287 285 M CA -0.645 54.770 55.300 0.191 0.000 1.103 285 M CB 0.621 33.316 32.600 0.158 0.000 1.623 285 M HN 0.450 nan 8.290 nan 0.000 0.471 286 V N 4.021 123.979 119.914 0.073 0.000 2.902 286 V HA -0.176 3.944 4.120 0.001 0.000 0.297 286 V C 1.024 177.050 176.094 -0.113 0.000 1.230 286 V CA 0.633 62.868 62.300 -0.108 0.000 1.344 286 V CB -0.556 30.989 31.823 -0.463 0.000 0.889 286 V HN 0.667 nan 8.190 nan 0.000 0.515 287 H N 7.214 126.194 119.070 -0.149 0.000 2.610 287 H HA 0.176 4.733 4.556 0.001 0.000 0.336 287 H C -1.641 173.646 175.328 -0.069 0.000 1.087 287 H CA -1.980 54.040 56.048 -0.047 0.000 1.405 287 H CB 1.831 31.613 29.762 0.033 0.000 1.460 287 H HN 0.361 nan 8.280 nan 0.000 0.538 288 P HA -0.190 nan 4.420 nan 0.000 0.216 288 P C 1.155 178.653 177.300 0.330 0.000 1.154 288 P CA 1.919 65.139 63.100 0.201 0.000 0.865 288 P CB 0.298 32.044 31.700 0.076 0.000 0.789 289 K N -0.847 119.871 120.400 0.531 0.000 2.283 289 K HA -0.043 4.277 4.320 0.001 0.000 0.202 289 K C 1.786 178.484 176.600 0.163 0.000 1.048 289 K CA 0.905 57.364 56.287 0.287 0.000 0.948 289 K CB -0.468 32.125 32.500 0.155 0.000 0.742 289 K HN 0.110 nan 8.250 nan 0.000 0.458 290 V N 0.512 120.490 119.914 0.107 0.000 2.488 290 V HA -0.167 3.954 4.120 0.001 0.000 0.246 290 V C 1.851 177.949 176.094 0.007 0.000 1.046 290 V CA 1.359 63.638 62.300 -0.035 0.000 1.053 290 V CB -0.451 31.271 31.823 -0.168 0.000 0.679 290 V HN 0.108 nan 8.190 nan 0.000 0.458 291 F N 0.917 120.917 119.950 0.083 0.000 2.146 291 F HA -0.145 4.382 4.527 0.001 0.000 0.298 291 F C 2.587 178.448 175.800 0.102 0.000 1.096 291 F CA 1.227 59.264 58.000 0.061 0.000 1.275 291 F CB -0.938 38.135 39.000 0.122 0.000 1.008 291 F HN 0.197 nan 8.300 nan 0.000 0.480 292 Q N -0.283 119.706 119.800 0.315 0.000 2.124 292 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 292 Q C 2.499 178.624 176.000 0.208 0.000 0.977 292 Q CA 1.476 57.421 55.803 0.236 0.000 0.850 292 Q CB -0.498 28.362 28.738 0.203 0.000 0.901 292 Q HN 0.404 nan 8.270 nan 0.000 0.429 293 A N 0.477 123.406 122.820 0.182 0.000 1.877 293 A HA -0.151 4.170 4.320 0.001 0.000 0.216 293 A C 2.363 180.088 177.584 0.234 0.000 1.186 293 A CA 1.424 53.573 52.037 0.188 0.000 0.620 293 A CB -0.784 18.273 19.000 0.095 0.000 0.822 293 A HN 0.204 nan 8.150 nan 0.000 0.443 294 V N 0.652 120.673 119.914 0.178 0.000 2.233 294 V HA -0.265 3.855 4.120 0.001 0.000 0.247 294 V C 2.233 178.485 176.094 0.264 0.000 1.050 294 V CA 2.404 64.809 62.300 0.176 0.000 1.010 294 V CB -0.834 30.996 31.823 0.013 0.000 0.637 294 V HN 0.497 nan 8.190 nan 0.000 0.444 295 D N 0.011 120.571 120.400 0.267 0.000 2.178 295 D HA -0.098 4.543 4.640 0.001 0.000 0.201 295 D C 2.179 178.605 176.300 0.210 0.000 0.980 295 D CA 1.526 55.679 54.000 0.256 0.000 0.842 295 D CB -0.237 40.705 40.800 0.237 0.000 0.948 295 D HN 0.442 nan 8.370 nan 0.000 0.472 296 A N 0.027 122.974 122.820 0.212 0.000 1.898 296 A HA -0.214 4.106 4.320 0.001 0.000 0.216 296 A C 2.173 179.862 177.584 0.176 0.000 1.181 296 A CA 1.093 53.233 52.037 0.171 0.000 0.620 296 A CB -1.019 18.085 19.000 0.173 0.000 0.819 296 A HN 0.321 nan 8.150 nan 0.000 0.442 297 Y N 0.321 120.699 120.300 0.130 0.000 2.293 297 Y HA -0.152 4.398 4.550 0.001 0.000 0.291 297 Y C 2.517 178.473 175.900 0.093 0.000 1.137 297 Y CA 1.783 59.950 58.100 0.112 0.000 1.202 297 Y CB -0.168 38.421 38.460 0.215 0.000 0.990 297 Y HN 0.252 nan 8.280 nan 0.000 0.537 298 R N -0.180 120.486 120.500 0.276 0.000 2.073 298 R HA -0.174 4.167 4.340 0.001 0.000 0.234 298 R C 2.060 178.395 176.300 0.058 0.000 1.134 298 R CA 1.706 57.914 56.100 0.180 0.000 0.952 298 R CB -0.235 30.185 30.300 0.200 0.000 0.850 298 R HN 0.217 nan 8.270 nan 0.000 0.433 299 E N 0.307 120.539 120.200 0.054 0.000 2.058 299 E HA -0.207 4.143 4.350 0.001 0.000 0.194 299 E C 1.843 178.418 176.600 -0.043 0.000 0.997 299 E CA 1.301 57.709 56.400 0.013 0.000 0.801 299 E CB -0.143 29.573 29.700 0.026 0.000 0.746 299 E HN 0.131 nan 8.360 nan 0.000 0.450 300 R N -0.370 120.075 120.500 -0.092 0.000 2.200 300 R HA -0.110 4.230 4.340 0.001 0.000 0.234 300 R C 1.023 177.206 176.300 -0.196 0.000 1.127 300 R CA 0.816 56.814 56.100 -0.169 0.000 0.989 300 R CB -0.070 30.067 30.300 -0.272 0.000 0.869 300 R HN 0.106 nan 8.270 nan 0.000 0.459 301 L N -0.782 120.335 121.223 -0.176 0.000 2.640 301 L HA 0.342 4.682 4.340 0.001 0.000 0.230 301 L C 1.143 177.976 176.870 -0.061 0.000 1.123 301 L CA 1.160 55.921 54.840 -0.131 0.000 0.900 301 L CB 0.849 42.844 42.059 -0.105 0.000 1.146 301 L HN 0.422 nan 8.230 nan 0.000 0.484 302 G N -0.761 108.011 108.800 -0.047 0.000 2.176 302 G HA2 -0.240 3.721 3.960 0.001 0.000 0.253 302 G HA3 -0.240 3.721 3.960 0.001 0.000 0.253 302 G C 0.398 175.292 174.900 -0.010 0.000 0.979 302 G CA 0.258 45.342 45.100 -0.027 0.000 0.641 302 G HN 0.244 nan 8.290 nan 0.000 0.530 303 L N 1.994 123.220 121.223 0.005 0.000 2.399 303 L HA 0.492 4.832 4.340 0.001 0.000 0.266 303 L C -1.479 175.408 176.870 0.029 0.000 1.114 303 L CA -2.109 52.742 54.840 0.019 0.000 0.804 303 L CB 0.923 43.006 42.059 0.040 0.000 1.146 303 L HN -0.016 nan 8.230 nan 0.000 0.451 304 P HA 0.234 nan 4.420 nan 0.000 0.281 304 P C -2.652 174.673 177.300 0.041 0.000 1.249 304 P CA -1.930 61.184 63.100 0.022 0.000 0.810 304 P CB 0.389 32.091 31.700 0.002 0.000 1.008 305 P HA 0.015 nan 4.420 nan 0.000 0.265 305 P C -0.107 177.200 177.300 0.011 0.000 1.193 305 P CA 0.295 63.438 63.100 0.071 0.000 0.765 305 P CB 0.453 32.189 31.700 0.061 0.000 0.823 306 A N 2.521 125.341 122.820 -0.000 0.000 2.551 306 A HA 0.204 4.524 4.320 0.001 0.000 0.252 306 A C 0.261 177.478 177.584 -0.612 0.000 1.199 306 A CA -0.022 51.840 52.037 -0.291 0.000 0.972 306 A CB -0.033 18.739 19.000 -0.380 0.000 1.153 306 A HN 0.477 nan 8.150 nan 0.000 0.559 307 Y N -0.889 119.368 120.300 -0.071 0.000 2.713 307 Y HA 0.350 4.900 4.550 0.001 0.000 0.269 307 Y C 1.667 177.397 175.900 -0.283 0.000 1.106 307 Y CA -0.433 57.511 58.100 -0.260 0.000 1.174 307 Y CB 0.336 38.624 38.460 -0.286 0.000 1.186 307 Y HN 0.160 nan 8.280 nan 0.000 0.555 308 R N 0.660 121.114 120.500 -0.076 0.000 2.075 308 R HA 0.143 4.483 4.340 0.001 0.000 0.226 308 R C 1.670 177.926 176.300 -0.074 0.000 1.114 308 R CA 1.176 57.254 56.100 -0.038 0.000 0.972 308 R CB -0.304 29.991 30.300 -0.008 0.000 0.869 308 R HN 0.341 nan 8.270 nan 0.000 0.437 309 G N -0.072 108.662 108.800 -0.110 0.000 4.644 309 G HA2 0.431 4.391 3.960 0.001 0.000 0.307 309 G HA3 0.431 4.391 3.960 0.001 0.000 0.307 309 G C -0.932 173.893 174.900 -0.124 0.000 1.331 309 G CA 0.018 45.063 45.100 -0.091 0.000 1.059 309 G HN 0.117 nan 8.290 nan 0.000 0.590 310 V N -2.476 117.321 119.914 -0.194 0.000 3.114 310 V HA 0.953 5.073 4.120 0.001 0.000 0.308 310 V C -0.146 175.836 176.094 -0.187 0.000 1.168 310 V CA -0.453 61.727 62.300 -0.199 0.000 1.015 310 V CB 1.498 33.159 31.823 -0.269 0.000 1.050 310 V HN 0.310 nan 8.190 nan 0.000 0.433 311 T N -1.133 113.401 114.554 -0.033 0.000 2.773 311 T HA 1.027 5.378 4.350 0.001 0.000 0.278 311 T C 0.107 174.934 174.700 0.211 0.000 1.011 311 T CA -0.516 61.688 62.100 0.172 0.000 1.014 311 T CB 1.597 70.563 68.868 0.164 0.000 1.293 311 T HN 2.286 nan 8.240 nan 0.000 0.554 312 G N -0.121 108.854 108.800 0.291 0.000 2.387 312 G HA2 0.518 4.479 3.960 0.001 0.000 0.294 312 G HA3 0.518 4.479 3.960 0.001 0.000 0.294 312 G C -1.797 173.211 174.900 0.180 0.000 1.509 312 G CA -0.826 44.359 45.100 0.142 0.000 0.806 312 G HN 1.090 nan 8.290 nan 0.000 0.546 313 F N -0.578 119.425 119.950 0.088 0.000 2.593 313 F HA 0.979 5.506 4.527 0.000 0.000 0.320 313 F C -0.074 175.751 175.800 0.042 0.000 1.060 313 F CA -1.437 56.621 58.000 0.097 0.000 0.940 313 F CB 1.790 40.881 39.000 0.152 0.000 1.268 313 F HN 1.111 nan 8.300 nan 0.000 0.475 314 A N 1.963 125.013 122.820 0.383 0.000 2.566 314 A HA 0.947 5.267 4.320 0.001 0.000 0.292 314 A C -1.772 175.984 177.584 0.286 0.000 1.112 314 A CA -0.609 51.504 52.037 0.126 0.000 0.707 314 A CB 1.671 20.673 19.000 0.003 0.000 1.302 314 A HN 1.404 nan 8.150 nan 0.000 0.409 315 F N -1.999 118.082 119.950 0.219 0.000 2.741 315 F HA 0.874 5.402 4.527 0.000 0.000 0.313 315 F C -0.202 175.684 175.800 0.143 0.000 1.153 315 F CA -0.962 57.174 58.000 0.226 0.000 0.931 315 F CB 1.130 40.288 39.000 0.264 0.000 1.335 315 F HN 1.175 nan 8.300 nan 0.000 0.460 316 G N 1.190 110.331 108.800 0.569 0.000 2.753 316 G HA2 0.700 4.660 3.960 0.001 0.000 0.297 316 G HA3 0.700 4.660 3.960 0.001 0.000 0.297 316 G C -2.461 172.632 174.900 0.321 0.000 1.430 316 G CA -0.882 44.434 45.100 0.361 0.000 1.040 316 G HN 1.192 nan 8.290 nan 0.000 0.530 317 L N 0.229 121.617 121.223 0.275 0.000 2.422 317 L HA 0.936 5.277 4.340 0.001 0.000 0.264 317 L C 0.331 177.287 176.870 0.142 0.000 0.984 317 L CA -1.374 53.573 54.840 0.177 0.000 0.819 317 L CB 1.523 43.706 42.059 0.206 0.000 1.330 317 L HN 0.704 nan 8.230 nan 0.000 0.410 318 G N 1.176 110.036 108.800 0.100 0.000 2.378 318 G HA2 0.442 4.403 3.960 0.001 0.000 0.255 318 G HA3 0.442 4.403 3.960 0.001 0.000 0.255 318 G C 0.591 175.526 174.900 0.058 0.000 1.270 318 G CA -0.226 44.940 45.100 0.111 0.000 0.876 318 G HN 0.634 nan 8.290 nan 0.000 0.521 319 V N 2.578 122.536 119.914 0.073 0.000 2.379 319 V HA -0.067 4.054 4.120 0.001 0.000 0.243 319 V C 2.629 178.654 176.094 -0.115 0.000 1.035 319 V CA 1.798 64.086 62.300 -0.020 0.000 1.035 319 V CB -0.538 31.267 31.823 -0.030 0.000 0.673 319 V HN 0.676 nan 8.190 nan 0.000 0.457 320 E N 0.409 120.528 120.200 -0.134 0.000 2.038 320 E HA -0.239 4.111 4.350 0.001 0.000 0.195 320 E C 2.332 178.900 176.600 -0.054 0.000 1.000 320 E CA 1.535 57.796 56.400 -0.232 0.000 0.803 320 E CB -0.407 29.208 29.700 -0.142 0.000 0.750 320 E HN 0.373 nan 8.360 nan 0.000 0.448 321 R N 0.079 120.547 120.500 -0.053 0.000 2.139 321 R HA -0.153 4.187 4.340 0.001 0.000 0.243 321 R C 2.081 178.336 176.300 -0.075 0.000 1.145 321 R CA 1.057 57.123 56.100 -0.058 0.000 0.976 321 R CB -0.202 30.040 30.300 -0.097 0.000 0.866 321 R HN 0.204 nan 8.270 nan 0.000 0.449 322 L N -0.147 121.019 121.223 -0.094 0.000 2.162 322 L HA 0.044 4.384 4.340 0.001 0.000 0.205 322 L C 2.144 178.892 176.870 -0.204 0.000 1.086 322 L CA 1.841 56.600 54.840 -0.135 0.000 0.778 322 L CB -1.046 40.945 42.059 -0.114 0.000 0.928 322 L HN 0.257 nan 8.230 nan 0.000 0.446 323 A N -0.160 122.551 122.820 -0.181 0.000 1.933 323 A HA -0.241 4.079 4.320 0.001 0.000 0.218 323 A C 2.245 179.806 177.584 -0.039 0.000 1.175 323 A CA 1.854 53.758 52.037 -0.223 0.000 0.628 323 A CB -0.362 18.590 19.000 -0.080 0.000 0.814 323 A HN 0.455 nan 8.150 nan 0.000 0.444 324 M N -1.336 118.347 119.600 0.138 0.000 2.067 324 M HA -0.116 4.364 4.480 0.001 0.000 0.260 324 M C 2.224 178.533 176.300 0.017 0.000 1.069 324 M CA 1.758 57.171 55.300 0.189 0.000 1.117 324 M CB -0.429 32.283 32.600 0.186 0.000 1.334 324 M HN 0.479 nan 8.290 nan 0.000 0.407 325 L N 0.293 121.445 121.223 -0.118 0.000 2.042 325 L HA -0.229 4.111 4.340 0.001 0.000 0.210 325 L C 2.492 179.191 176.870 -0.285 0.000 1.076 325 L CA 1.945 56.616 54.840 -0.283 0.000 0.749 325 L CB -0.517 41.275 42.059 -0.444 0.000 0.893 325 L HN 0.189 nan 8.230 nan 0.000 0.432 326 R N -2.015 118.305 120.500 -0.299 0.000 2.062 326 R HA -0.158 4.182 4.340 0.001 0.000 0.229 326 R C 1.761 177.953 176.300 -0.180 0.000 1.128 326 R CA 1.642 57.540 56.100 -0.337 0.000 0.960 326 R CB -0.274 29.665 30.300 -0.602 0.000 0.855 326 R HN 0.441 nan 8.270 nan 0.000 0.432 327 Y N -0.430 119.924 120.300 0.089 0.000 2.466 327 Y HA 0.338 4.889 4.550 0.001 0.000 0.272 327 Y C 1.038 177.039 175.900 0.168 0.000 1.169 327 Y CA 0.041 58.247 58.100 0.176 0.000 1.285 327 Y CB 0.306 38.961 38.460 0.325 0.000 1.078 327 Y HN 0.341 nan 8.280 nan 0.000 0.523 328 G N 1.341 110.273 108.800 0.220 0.000 2.298 328 G HA2 -0.238 3.723 3.960 0.001 0.000 0.287 328 G HA3 -0.238 3.723 3.960 0.001 0.000 0.287 328 G C -0.246 174.785 174.900 0.218 0.000 1.075 328 G CA -0.159 45.047 45.100 0.177 0.000 0.960 328 G HN 0.167 nan 8.290 nan 0.000 0.502 329 I N 0.951 121.675 120.570 0.256 0.000 2.342 329 I HA 0.204 4.375 4.170 0.001 0.000 0.291 329 I C -0.316 175.918 176.117 0.195 0.000 1.010 329 I CA -2.106 59.365 61.300 0.285 0.000 1.308 329 I CB 1.259 39.429 38.000 0.284 0.000 1.400 329 I HN 0.050 nan 8.210 nan 0.000 0.488 330 P HA -0.002 nan 4.420 nan 0.000 0.222 330 P C 0.057 177.356 177.300 -0.001 0.000 1.157 330 P CA 0.783 63.953 63.100 0.117 0.000 0.816 330 P CB 0.700 32.490 31.700 0.151 0.000 0.813 331 D N -0.447 119.873 120.400 -0.134 0.000 2.549 331 D HA 0.171 4.811 4.640 0.001 0.000 0.251 331 D C 0.822 176.871 176.300 -0.419 0.000 1.153 331 D CA -0.679 53.065 54.000 -0.428 0.000 0.861 331 D CB 0.913 41.163 40.800 -0.917 0.000 1.207 331 D HN -0.193 nan 8.370 nan 0.000 0.543 332 I N 3.443 123.923 120.570 -0.149 0.000 2.530 332 I HA -0.194 3.976 4.170 0.001 0.000 0.257 332 I C 1.656 177.797 176.117 0.040 0.000 1.179 332 I CA 0.934 62.272 61.300 0.062 0.000 1.440 332 I CB 0.214 38.303 38.000 0.149 0.000 1.087 332 I HN 0.344 nan 8.210 nan 0.000 0.440 333 R N -0.672 119.734 120.500 -0.156 0.000 2.285 333 R HA -0.149 4.191 4.340 0.001 0.000 0.213 333 R C 1.848 178.064 176.300 -0.139 0.000 1.068 333 R CA 0.852 56.896 56.100 -0.094 0.000 1.004 333 R CB -0.233 29.977 30.300 -0.150 0.000 0.873 333 R HN 0.380 nan 8.270 nan 0.000 0.467 334 Y N -0.168 119.892 120.300 -0.398 0.000 2.181 334 Y HA -0.170 4.381 4.550 0.001 0.000 0.288 334 Y C 1.847 177.413 175.900 -0.557 0.000 1.146 334 Y CA 0.698 58.309 58.100 -0.815 0.000 1.164 334 Y CB -0.715 36.707 38.460 -1.731 0.000 0.982 334 Y HN -0.096 nan 8.280 nan 0.000 0.515 335 F N -1.324 118.654 119.950 0.046 0.000 2.063 335 F HA -0.286 4.241 4.527 0.000 0.000 0.298 335 F C 1.942 177.820 175.800 0.129 0.000 1.105 335 F CA 1.527 59.638 58.000 0.185 0.000 1.215 335 F CB -1.314 37.731 39.000 0.074 0.000 0.972 335 F HN -0.046 nan 8.300 nan 0.000 0.483 336 F N -0.218 119.963 119.950 0.385 0.000 2.765 336 F HA 0.268 4.795 4.527 0.000 0.000 0.302 336 F C 2.188 178.092 175.800 0.174 0.000 1.111 336 F CA 0.186 58.339 58.000 0.255 0.000 1.359 336 F CB -0.866 38.248 39.000 0.191 0.000 1.097 336 F HN -0.077 nan 8.300 nan 0.000 0.577 337 G N -0.386 108.576 108.800 0.269 0.000 2.471 337 G HA2 0.088 4.049 3.960 0.001 0.000 0.219 337 G HA3 0.088 4.049 3.960 0.001 0.000 0.219 337 G C 1.812 176.822 174.900 0.182 0.000 1.125 337 G CA 0.632 45.837 45.100 0.174 0.000 0.775 337 G HN 0.543 nan 8.290 nan 0.000 0.548 338 G N -0.487 108.453 108.800 0.234 0.000 2.168 338 G HA2 -0.344 3.616 3.960 0.001 0.000 0.263 338 G HA3 -0.344 3.616 3.960 0.001 0.000 0.263 338 G C 0.533 175.542 174.900 0.181 0.000 0.977 338 G CA 0.539 45.769 45.100 0.216 0.000 0.659 338 G HN 0.772 nan 8.290 nan 0.000 0.533 339 R N 0.449 121.058 120.500 0.182 0.000 2.316 339 R HA 0.477 4.817 4.340 0.001 0.000 0.314 339 R C 1.886 178.294 176.300 0.180 0.000 1.069 339 R CA -0.542 55.649 56.100 0.152 0.000 0.959 339 R CB 0.049 30.416 30.300 0.112 0.000 0.987 339 R HN 0.262 nan 8.270 nan 0.000 0.446 340 L N 3.892 125.186 121.223 0.117 0.000 2.046 340 L HA -0.205 4.135 4.340 0.001 0.000 0.208 340 L C 2.038 178.941 176.870 0.056 0.000 1.077 340 L CA 1.303 56.194 54.840 0.085 0.000 0.747 340 L CB -0.391 41.706 42.059 0.064 0.000 0.896 340 L HN 0.586 nan 8.230 nan 0.000 0.432 341 K N -0.289 120.141 120.400 0.051 0.000 2.281 341 K HA -0.205 4.116 4.320 0.001 0.000 0.203 341 K C 1.702 178.305 176.600 0.005 0.000 1.046 341 K CA 1.351 57.645 56.287 0.012 0.000 0.938 341 K CB -0.265 32.241 32.500 0.010 0.000 0.737 341 K HN 0.193 nan 8.250 nan 0.000 0.458 342 F N -0.038 119.846 119.950 -0.109 0.000 2.164 342 F HA 0.066 4.593 4.527 0.000 0.000 0.287 342 F C 1.445 177.240 175.800 -0.007 0.000 1.086 342 F CA 0.952 58.867 58.000 -0.142 0.000 1.249 342 F CB -0.393 38.487 39.000 -0.200 0.000 1.059 342 F HN -0.140 nan 8.300 nan 0.000 0.490 343 L N 0.446 121.601 121.223 -0.114 0.000 1.989 343 L HA -0.242 4.099 4.340 0.001 0.000 0.211 343 L C 2.327 179.140 176.870 -0.094 0.000 1.071 343 L CA 1.990 56.741 54.840 -0.148 0.000 0.749 343 L CB -1.098 40.964 42.059 0.005 0.000 0.890 343 L HN 0.198 nan 8.230 nan 0.000 0.431 344 E N -0.104 120.045 120.200 -0.086 0.000 2.284 344 E HA -0.285 4.066 4.350 0.001 0.000 0.200 344 E C 2.099 178.577 176.600 -0.203 0.000 1.008 344 E CA 0.995 57.336 56.400 -0.099 0.000 0.829 344 E CB -0.120 29.540 29.700 -0.067 0.000 0.744 344 E HN 0.547 nan 8.360 nan 0.000 0.491 345 Q N -0.893 118.684 119.800 -0.371 0.000 2.500 345 Q HA -0.096 4.244 4.340 0.001 0.000 0.213 345 Q C 0.590 176.053 176.000 -0.895 0.000 0.974 345 Q CA 0.638 56.051 55.803 -0.650 0.000 0.918 345 Q CB 0.166 28.371 28.738 -0.889 0.000 0.980 345 Q HN 0.354 nan 8.270 nan 0.000 0.505 346 F N -0.740 119.007 119.950 -0.339 0.000 2.654 346 F HA 0.208 4.735 4.527 0.000 0.000 0.303 346 F C 1.511 177.168 175.800 -0.239 0.000 1.099 346 F CA -0.319 57.476 58.000 -0.343 0.000 1.270 346 F CB 0.433 39.153 39.000 -0.466 0.000 1.024 346 F HN -0.138 nan 8.300 nan 0.000 0.548 347 K N 0.723 121.074 120.400 -0.082 0.000 2.009 347 K HA -0.116 4.204 4.320 0.001 0.000 0.210 347 K C 2.456 179.021 176.600 -0.058 0.000 1.049 347 K CA 1.465 57.719 56.287 -0.055 0.000 0.929 347 K CB -0.801 31.665 32.500 -0.057 0.000 0.714 347 K HN 0.408 nan 8.250 nan 0.000 0.440 348 G N 1.979 110.728 108.800 -0.085 0.000 2.586 348 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 348 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 348 G C 0.565 175.433 174.900 -0.053 0.000 1.216 348 G CA 0.742 45.800 45.100 -0.070 0.000 0.786 348 G HN 0.166 nan 8.290 nan 0.000 0.583 349 V N 3.752 123.628 119.914 -0.064 0.000 2.832 349 V HA -0.031 4.089 4.120 0.001 0.000 0.284 349 V C 0.809 176.888 176.094 -0.024 0.000 0.997 349 V CA 0.233 62.509 62.300 -0.041 0.000 1.196 349 V CB -1.394 30.380 31.823 -0.082 0.000 0.832 349 V HN 0.412 nan 8.190 nan 0.000 0.453 350 L N 0.000 121.219 121.223 -0.007 0.000 2.949 350 L HA 0.000 4.340 4.340 0.001 0.000 0.249 350 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 350 L CB 0.000 42.063 42.059 0.006 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502