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 2amc_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 1.933 121.844 119.914 -0.006 0.000 2.888 86 V HA 0.308 4.427 4.120 -0.000 0.000 0.309 86 V C -1.063 175.027 176.094 -0.008 0.000 1.114 86 V CA -0.864 61.431 62.300 -0.007 0.000 0.940 86 V CB 1.926 33.744 31.823 -0.008 0.000 1.021 86 V HN 0.772 nan 8.190 nan 0.000 0.426 87 D N 2.463 122.858 120.400 -0.009 0.000 2.358 87 D HA 0.142 4.782 4.640 -0.000 0.000 0.258 87 D C 0.998 177.292 176.300 -0.010 0.000 1.223 87 D CA 0.076 54.071 54.000 -0.009 0.000 0.886 87 D CB 1.890 42.684 40.800 -0.010 0.000 1.120 87 D HN 0.471 nan 8.370 nan 0.000 0.482 88 V N 1.919 121.828 119.914 -0.010 0.000 3.129 88 V HA -0.029 4.090 4.120 -0.000 0.000 0.259 88 V C 1.628 177.715 176.094 -0.012 0.000 1.116 88 V CA 1.151 63.445 62.300 -0.010 0.000 1.127 88 V CB -0.603 31.214 31.823 -0.009 0.000 0.742 88 V HN 0.526 nan 8.190 nan 0.000 0.474 89 S N -0.262 115.431 115.700 -0.012 0.000 2.671 89 S HA 0.304 4.774 4.470 -0.000 0.000 0.220 89 S C 0.289 174.880 174.600 -0.015 0.000 0.951 89 S CA -0.272 57.920 58.200 -0.013 0.000 0.932 89 S CB -0.450 62.743 63.200 -0.012 0.000 0.777 89 S HN 0.422 nan 8.310 nan 0.000 0.508 90 L N 2.918 124.132 121.223 -0.015 0.000 2.350 90 L HA 0.539 4.879 4.340 -0.000 0.000 0.275 90 L C -2.293 174.565 176.870 -0.020 0.000 1.099 90 L CA -1.870 52.959 54.840 -0.017 0.000 0.808 90 L CB -0.002 42.048 42.059 -0.016 0.000 1.149 90 L HN 0.037 nan 8.230 nan 0.000 0.442 91 P HA 0.196 nan 4.420 nan 0.000 0.265 91 P C -0.233 177.050 177.300 -0.030 0.000 1.187 91 P CA -0.006 63.078 63.100 -0.028 0.000 0.766 91 P CB 0.441 32.123 31.700 -0.031 0.000 0.820 92 G N 1.062 109.842 108.800 -0.032 0.000 2.537 92 G HA2 0.527 4.486 3.960 -0.000 0.000 0.297 92 G HA3 0.527 4.486 3.960 -0.000 0.000 0.297 92 G C -0.655 174.219 174.900 -0.043 0.000 1.310 92 G CA -0.502 44.579 45.100 -0.033 0.000 1.027 92 G HN 0.669 nan 8.290 nan 0.000 0.505 93 A N -0.017 122.778 122.820 -0.042 0.000 2.567 93 A HA 0.371 4.691 4.320 -0.000 0.000 0.240 93 A C 1.318 178.855 177.584 -0.079 0.000 1.053 93 A CA 0.636 52.640 52.037 -0.055 0.000 0.755 93 A CB -0.137 18.837 19.000 -0.043 0.000 0.978 93 A HN 1.590 nan 8.150 nan 0.000 0.507 94 S N 4.067 119.698 115.700 -0.114 0.000 3.870 94 S HA 0.233 4.703 4.470 -0.000 0.000 0.198 94 S C 0.228 174.681 174.600 -0.245 0.000 1.336 94 S CA -0.584 57.510 58.200 -0.176 0.000 1.049 94 S CB -0.750 62.320 63.200 -0.216 0.000 1.412 94 S HN 0.486 nan 8.310 nan 0.000 0.448 95 L N 2.209 123.346 121.223 -0.143 0.000 2.490 95 L HA 0.284 4.624 4.340 -0.000 0.000 0.274 95 L C 0.653 177.467 176.870 -0.093 0.000 1.201 95 L CA 0.224 55.008 54.840 -0.093 0.000 0.869 95 L CB -0.591 41.457 42.059 -0.018 0.000 1.123 95 L HN 0.466 nan 8.230 nan 0.000 0.484 96 F N 1.294 121.241 119.950 -0.005 0.000 2.496 96 F HA 0.067 4.595 4.527 0.000 0.000 0.344 96 F C 0.914 176.709 175.800 -0.007 0.000 1.155 96 F CA 0.150 58.147 58.000 -0.005 0.000 1.302 96 F CB 1.012 40.010 39.000 -0.002 0.000 1.159 96 F HN 0.550 nan 8.300 nan 0.000 0.595 97 S N 1.517 117.359 115.700 0.237 0.000 2.659 97 S HA 0.684 5.154 4.470 -0.000 0.000 0.312 97 S C -0.174 174.481 174.600 0.091 0.000 1.114 97 S CA -0.736 57.533 58.200 0.116 0.000 1.063 97 S CB 1.037 64.273 63.200 0.061 0.000 0.996 97 S HN 0.887 nan 8.310 nan 0.000 0.478 98 G N 1.607 110.440 108.800 0.055 0.000 2.516 98 G HA2 0.736 4.695 3.960 -0.000 0.000 0.276 98 G HA3 0.736 4.695 3.960 -0.000 0.000 0.276 98 G C 0.281 175.188 174.900 0.011 0.000 1.390 98 G CA -0.463 44.651 45.100 0.023 0.000 1.050 98 G HN 1.462 nan 8.290 nan 0.000 0.519 99 G N -2.175 106.626 108.800 0.001 0.000 2.489 99 G HA2 0.486 4.446 3.960 -0.000 0.000 0.291 99 G HA3 0.486 4.446 3.960 -0.000 0.000 0.291 99 G C -1.547 173.350 174.900 -0.005 0.000 1.487 99 G CA -0.886 44.211 45.100 -0.005 0.000 0.795 99 G HN 0.596 nan 8.290 nan 0.000 0.513 100 L N 1.150 122.365 121.223 -0.013 0.000 2.331 100 L HA 0.480 4.820 4.340 -0.000 0.000 0.275 100 L C 0.443 177.291 176.870 -0.036 0.000 1.022 100 L CA -1.269 53.565 54.840 -0.011 0.000 0.812 100 L CB 1.943 43.992 42.059 -0.017 0.000 1.257 100 L HN 0.660 nan 8.230 nan 0.000 0.435 101 H N 3.243 122.241 119.070 -0.120 0.000 2.815 101 H HA 0.074 4.630 4.556 -0.001 0.000 0.350 101 H C -1.974 173.181 175.328 -0.288 0.000 1.080 101 H CA -1.283 54.655 56.048 -0.183 0.000 1.433 101 H CB 1.840 31.514 29.762 -0.147 0.000 1.432 101 H HN 0.325 nan 8.280 nan 0.000 0.592 102 P HA -0.220 nan 4.420 nan 0.000 0.216 102 P C 1.736 178.984 177.300 -0.087 0.000 1.154 102 P CA 1.121 63.843 63.100 -0.630 0.000 0.865 102 P CB 0.291 31.483 31.700 -0.846 0.000 0.789 103 I N -1.071 119.564 120.570 0.108 0.000 2.286 103 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 103 I C 1.935 177.953 176.117 -0.164 0.000 1.115 103 I CA 1.856 63.035 61.300 -0.201 0.000 1.392 103 I CB -1.952 35.692 38.000 -0.593 0.000 1.065 103 I HN 0.038 nan 8.210 nan 0.000 0.418 104 T N 1.493 115.999 114.554 -0.079 0.000 2.788 104 T HA -0.099 4.250 4.350 -0.000 0.000 0.268 104 T C 1.989 176.667 174.700 -0.036 0.000 1.044 104 T CA 0.890 62.948 62.100 -0.070 0.000 1.139 104 T CB -0.117 68.730 68.868 -0.035 0.000 0.867 104 T HN 0.045 nan 8.240 nan 0.000 0.454 105 L N 0.446 121.656 121.223 -0.022 0.000 2.005 105 L HA 0.090 4.430 4.340 -0.000 0.000 0.207 105 L C 2.454 179.370 176.870 0.076 0.000 1.072 105 L CA 1.664 56.517 54.840 0.023 0.000 0.744 105 L CB -1.334 40.725 42.059 -0.000 0.000 0.895 105 L HN 0.267 nan 8.230 nan 0.000 0.433 106 M N -0.142 119.521 119.600 0.104 0.000 2.117 106 M HA -0.210 4.270 4.480 -0.000 0.000 0.262 106 M C 2.241 178.525 176.300 -0.026 0.000 1.065 106 M CA 1.650 56.967 55.300 0.029 0.000 1.114 106 M CB -0.454 32.120 32.600 -0.044 0.000 1.361 106 M HN 0.331 nan 8.290 nan 0.000 0.408 107 E N -0.576 119.596 120.200 -0.047 0.000 2.077 107 E HA -0.284 4.065 4.350 -0.000 0.000 0.193 107 E C 2.256 178.854 176.600 -0.002 0.000 0.989 107 E CA 1.415 57.796 56.400 -0.032 0.000 0.800 107 E CB -0.212 29.452 29.700 -0.061 0.000 0.746 107 E HN 0.557 nan 8.360 nan 0.000 0.452 108 R N 0.591 121.088 120.500 -0.005 0.000 2.096 108 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 108 R C 2.286 178.589 176.300 0.006 0.000 1.127 108 R CA 1.777 57.880 56.100 0.005 0.000 0.968 108 R CB -0.107 30.195 30.300 0.003 0.000 0.861 108 R HN 0.224 nan 8.270 nan 0.000 0.440 109 E N 0.238 120.436 120.200 -0.004 0.000 2.072 109 E HA -0.165 4.184 4.350 -0.000 0.000 0.191 109 E C 2.029 178.605 176.600 -0.041 0.000 0.985 109 E CA 1.006 57.388 56.400 -0.030 0.000 0.801 109 E CB 0.018 29.689 29.700 -0.049 0.000 0.750 109 E HN 0.368 nan 8.360 nan 0.000 0.452 110 L N 0.272 121.490 121.223 -0.010 0.000 2.017 110 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 110 L C 2.529 179.495 176.870 0.160 0.000 1.073 110 L CA 0.799 55.674 54.840 0.058 0.000 0.745 110 L CB -0.393 41.737 42.059 0.118 0.000 0.894 110 L HN 0.114 nan 8.230 nan 0.000 0.432 111 V N -0.401 119.585 119.914 0.120 0.000 2.407 111 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 111 V C 2.542 178.699 176.094 0.105 0.000 1.055 111 V CA 1.506 63.886 62.300 0.133 0.000 1.049 111 V CB -0.477 31.389 31.823 0.071 0.000 0.662 111 V HN 0.424 nan 8.190 nan 0.000 0.455 112 E N 0.013 120.238 120.200 0.041 0.000 2.047 112 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 112 E C 2.302 178.887 176.600 -0.025 0.000 0.987 112 E CA 1.118 57.526 56.400 0.013 0.000 0.799 112 E CB -0.382 29.311 29.700 -0.012 0.000 0.752 112 E HN 0.429 nan 8.360 nan 0.000 0.449 113 I N 0.480 120.983 120.570 -0.111 0.000 2.113 113 I HA -0.278 3.891 4.170 -0.000 0.000 0.242 113 I C 2.305 178.235 176.117 -0.311 0.000 1.064 113 I CA 1.515 62.646 61.300 -0.281 0.000 1.320 113 I CB -1.002 36.690 38.000 -0.515 0.000 1.028 113 I HN 0.016 nan 8.210 nan 0.000 0.406 114 F N 0.698 120.595 119.950 -0.088 0.000 2.407 114 F HA -0.013 4.513 4.527 -0.001 0.000 0.299 114 F C 2.690 178.534 175.800 0.074 0.000 1.097 114 F CA 0.704 58.621 58.000 -0.139 0.000 1.422 114 F CB -0.609 38.178 39.000 -0.355 0.000 1.067 114 F HN -0.043 nan 8.300 nan 0.000 0.539 115 R N 0.025 120.652 120.500 0.211 0.000 2.092 115 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 115 R C 2.338 178.736 176.300 0.163 0.000 1.119 115 R CA 1.040 57.253 56.100 0.189 0.000 0.970 115 R CB -0.515 29.853 30.300 0.114 0.000 0.864 115 R HN 0.249 nan 8.270 nan 0.000 0.440 116 A N 0.441 123.325 122.820 0.107 0.000 2.125 116 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 116 A C 1.732 179.396 177.584 0.132 0.000 1.156 116 A CA 0.959 53.045 52.037 0.082 0.000 0.671 116 A CB -0.152 18.862 19.000 0.024 0.000 0.794 116 A HN 0.223 nan 8.150 nan 0.000 0.459 117 L N -1.672 119.688 121.223 0.229 0.000 2.667 117 L HA 0.275 4.615 4.340 -0.000 0.000 0.232 117 L C 1.503 178.597 176.870 0.374 0.000 1.138 117 L CA 0.485 55.528 54.840 0.338 0.000 0.921 117 L CB 0.091 42.446 42.059 0.492 0.000 1.180 117 L HN 0.531 nan 8.230 nan 0.000 0.487 118 G N -1.168 107.809 108.800 0.296 0.000 2.157 118 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.239 118 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.239 118 G C -0.105 174.893 174.900 0.162 0.000 0.982 118 G CA -0.465 44.740 45.100 0.174 0.000 0.650 118 G HN 0.193 nan 8.290 nan 0.000 0.527 119 Y N 0.940 121.318 120.300 0.129 0.000 2.301 119 Y HA 0.610 5.160 4.550 -0.000 0.000 0.325 119 Y C 0.998 176.924 175.900 0.044 0.000 1.203 119 Y CA -0.257 57.895 58.100 0.087 0.000 1.255 119 Y CB 0.836 39.378 38.460 0.137 0.000 1.232 119 Y HN 0.233 nan 8.280 nan 0.000 0.501 120 Q N 1.297 121.167 119.800 0.116 0.000 2.309 120 Q HA 0.743 5.083 4.340 -0.000 0.000 0.264 120 Q C -1.001 174.988 176.000 -0.019 0.000 1.008 120 Q CA -1.188 54.637 55.803 0.036 0.000 0.853 120 Q CB 2.156 30.882 28.738 -0.020 0.000 1.314 120 Q HN 0.787 nan 8.270 nan 0.000 0.448 121 A N 1.850 124.665 122.820 -0.008 0.000 2.301 121 A HA 0.674 4.994 4.320 -0.000 0.000 0.298 121 A C -0.392 177.153 177.584 -0.064 0.000 1.185 121 A CA -0.439 51.574 52.037 -0.039 0.000 0.830 121 A CB 0.426 19.424 19.000 -0.004 0.000 1.112 121 A HN 0.507 nan 8.150 nan 0.000 0.508 122 V N 0.081 119.932 119.914 -0.104 0.000 3.049 122 V HA 0.789 4.909 4.120 -0.000 0.000 0.309 122 V C -0.757 175.288 176.094 -0.083 0.000 1.148 122 V CA -0.889 61.361 62.300 -0.083 0.000 0.990 122 V CB 1.662 33.427 31.823 -0.097 0.000 1.039 122 V HN 0.912 nan 8.190 nan 0.000 0.430 123 E N 1.073 121.241 120.200 -0.055 0.000 2.320 123 E HA 0.782 5.131 4.350 -0.000 0.000 0.264 123 E C -0.218 176.342 176.600 -0.067 0.000 0.923 123 E CA -0.607 55.756 56.400 -0.061 0.000 0.796 123 E CB 2.522 32.198 29.700 -0.039 0.000 1.262 123 E HN 1.114 nan 8.360 nan 0.000 0.428 124 G N 0.844 109.594 108.800 -0.083 0.000 3.013 124 G HA2 0.586 4.545 3.960 -0.000 0.000 0.278 124 G HA3 0.586 4.545 3.960 -0.000 0.000 0.278 124 G C -2.510 172.348 174.900 -0.069 0.000 1.353 124 G CA -1.139 43.901 45.100 -0.100 0.000 1.043 124 G HN 0.351 nan 8.290 nan 0.000 0.523 125 P HA 0.305 nan 4.420 nan 0.000 0.286 125 P C -0.032 177.263 177.300 -0.009 0.000 1.261 125 P CA -0.292 62.794 63.100 -0.022 0.000 0.821 125 P CB 2.517 34.212 31.700 -0.008 0.000 1.013 126 E N 0.442 120.659 120.200 0.029 0.000 2.152 126 E HA 0.009 4.358 4.350 -0.000 0.000 0.192 126 E C 0.239 176.819 176.600 -0.034 0.000 0.983 126 E CA 0.726 57.174 56.400 0.080 0.000 0.818 126 E CB 0.064 29.859 29.700 0.159 0.000 0.758 126 E HN 0.190 nan 8.360 nan 0.000 0.467 127 V N 2.794 122.676 119.914 -0.053 0.000 2.368 127 V HA 0.101 4.221 4.120 -0.000 0.000 0.266 127 V C 0.202 176.300 176.094 0.006 0.000 1.045 127 V CA -0.029 62.215 62.300 -0.093 0.000 0.899 127 V CB 1.082 32.828 31.823 -0.128 0.000 1.006 127 V HN 0.080 nan 8.190 nan 0.000 0.470 128 E N 1.994 122.173 120.200 -0.034 0.000 2.316 128 E HA 0.507 4.857 4.350 -0.000 0.000 0.258 128 E C -0.420 176.219 176.600 0.065 0.000 0.952 128 E CA -0.368 56.042 56.400 0.017 0.000 0.818 128 E CB 2.247 31.913 29.700 -0.057 0.000 1.260 128 E HN 0.537 nan 8.360 nan 0.000 0.416 129 S N -0.164 115.632 115.700 0.161 0.000 2.578 129 S HA 0.072 4.542 4.470 -0.000 0.000 0.283 129 S C 0.972 175.648 174.600 0.127 0.000 1.195 129 S CA -0.286 58.029 58.200 0.192 0.000 1.050 129 S CB 1.134 64.502 63.200 0.281 0.000 1.012 129 S HN 0.605 nan 8.310 nan 0.000 0.511 130 E N 2.936 123.248 120.200 0.187 0.000 2.153 130 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 130 E C 1.439 178.117 176.600 0.131 0.000 0.988 130 E CA 1.222 57.752 56.400 0.217 0.000 0.811 130 E CB -0.233 29.737 29.700 0.450 0.000 0.746 130 E HN 0.804 nan 8.360 nan 0.000 0.466 131 F N 0.374 120.302 119.950 -0.036 0.000 2.095 131 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 131 F C 1.529 177.159 175.800 -0.283 0.000 1.104 131 F CA 1.680 59.562 58.000 -0.197 0.000 1.232 131 F CB -0.373 38.397 39.000 -0.384 0.000 0.987 131 F HN 0.035 nan 8.300 nan 0.000 0.475 132 F N 0.182 119.990 119.950 -0.237 0.000 2.234 132 F HA -0.011 4.516 4.527 -0.000 0.000 0.296 132 F C 2.347 177.895 175.800 -0.420 0.000 1.089 132 F CA 1.431 59.192 58.000 -0.398 0.000 1.343 132 F CB -1.319 37.563 39.000 -0.196 0.000 1.040 132 F HN 0.020 nan 8.300 nan 0.000 0.498 133 N N -1.080 117.486 118.700 -0.223 0.000 2.216 133 N HA -0.121 4.618 4.740 -0.000 0.000 0.183 133 N C 1.198 176.334 175.510 -0.623 0.000 1.017 133 N CA 1.502 54.244 53.050 -0.512 0.000 0.861 133 N CB 0.003 38.032 38.487 -0.763 0.000 0.986 133 N HN 0.059 nan 8.380 nan 0.000 0.428 134 F N -0.672 119.161 119.950 -0.194 0.000 2.423 134 F HA 0.299 4.826 4.527 -0.000 0.000 0.269 134 F C 1.866 177.543 175.800 -0.206 0.000 0.880 134 F CA -0.209 57.679 58.000 -0.188 0.000 1.134 134 F CB -0.729 38.223 39.000 -0.080 0.000 1.143 134 F HN -0.155 nan 8.300 nan 0.000 0.802 135 D N 1.006 121.414 120.400 0.014 0.000 2.106 135 D HA -0.186 4.454 4.640 -0.000 0.000 0.191 135 D C 2.206 178.344 176.300 -0.271 0.000 0.997 135 D CA 1.837 55.781 54.000 -0.092 0.000 0.834 135 D CB -0.729 40.058 40.800 -0.022 0.000 0.956 135 D HN 0.228 nan 8.370 nan 0.000 0.448 136 A N 0.169 122.603 122.820 -0.644 0.000 2.125 136 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 136 A C 2.047 179.441 177.584 -0.317 0.000 1.156 136 A CA 0.635 52.298 52.037 -0.623 0.000 0.671 136 A CB -0.470 17.934 19.000 -0.993 0.000 0.794 136 A HN 0.238 nan 8.150 nan 0.000 0.459 137 L N -1.063 120.005 121.223 -0.259 0.000 2.685 137 L HA 0.155 4.495 4.340 -0.000 0.000 0.233 137 L C 0.682 177.546 176.870 -0.010 0.000 1.173 137 L CA 0.036 54.772 54.840 -0.174 0.000 0.961 137 L CB -0.314 41.543 42.059 -0.337 0.000 1.217 137 L HN 0.478 nan 8.230 nan 0.000 0.478 138 N N 1.091 119.760 118.700 -0.051 0.000 2.776 138 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 138 N C -0.480 175.031 175.510 0.003 0.000 1.111 138 N CA 0.596 53.621 53.050 -0.042 0.000 0.711 138 N CB -1.222 37.166 38.487 -0.166 0.000 1.065 138 N HN 0.380 nan 8.380 nan 0.000 0.556 139 I N 0.217 120.804 120.570 0.028 0.000 2.503 139 I HA 0.329 4.499 4.170 -0.000 0.000 0.277 139 I C -1.969 174.152 176.117 0.005 0.000 1.078 139 I CA -1.819 59.480 61.300 -0.002 0.000 1.184 139 I CB 1.272 39.323 38.000 0.086 0.000 1.353 139 I HN -0.106 nan 8.210 nan 0.000 0.490 140 P HA -0.013 nan 4.420 nan 0.000 0.273 140 P C -0.033 177.286 177.300 0.032 0.000 1.252 140 P CA 0.061 63.223 63.100 0.103 0.000 0.809 140 P CB 0.635 32.458 31.700 0.206 0.000 1.017 141 E N -0.435 119.748 120.200 -0.029 0.000 2.283 141 E HA 0.088 4.438 4.350 -0.000 0.000 0.271 141 E C -0.238 176.304 176.600 -0.097 0.000 1.031 141 E CA -0.426 55.868 56.400 -0.176 0.000 0.868 141 E CB 0.087 29.559 29.700 -0.381 0.000 1.094 141 E HN 0.478 nan 8.360 nan 0.000 0.401 142 H N 0.740 119.833 119.070 0.039 0.000 2.445 142 H HA -0.228 4.328 4.556 -0.000 0.000 0.322 142 H C -0.244 175.128 175.328 0.074 0.000 1.053 142 H CA 0.242 56.313 56.048 0.039 0.000 1.109 142 H CB -1.181 28.587 29.762 0.011 0.000 1.546 142 H HN 0.287 nan 8.280 nan 0.000 0.397 143 H N 0.492 119.619 119.070 0.094 0.000 2.489 143 H HA 0.155 4.711 4.556 -0.000 0.000 0.343 143 H C -2.039 173.342 175.328 0.088 0.000 1.086 143 H CA -2.858 53.238 56.048 0.080 0.000 1.198 143 H CB 1.919 31.725 29.762 0.073 0.000 1.490 143 H HN -0.058 nan 8.280 nan 0.000 0.504 144 P HA -0.146 nan 4.420 nan 0.000 0.217 144 P C 1.039 178.512 177.300 0.288 0.000 1.148 144 P CA 2.104 65.370 63.100 0.277 0.000 0.834 144 P CB 0.054 31.855 31.700 0.168 0.000 0.783 145 A N -0.663 122.403 122.820 0.411 0.000 2.067 145 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 145 A C 2.206 179.910 177.584 0.200 0.000 1.158 145 A CA 1.089 53.233 52.037 0.179 0.000 0.661 145 A CB -0.744 18.198 19.000 -0.096 0.000 0.801 145 A HN -0.009 nan 8.150 nan 0.000 0.452 146 R N 0.517 121.100 120.500 0.137 0.000 2.127 146 R HA -0.118 4.221 4.340 -0.000 0.000 0.238 146 R C 0.985 177.377 176.300 0.154 0.000 1.134 146 R CA 1.417 57.559 56.100 0.071 0.000 0.975 146 R CB -0.675 29.595 30.300 -0.051 0.000 0.865 146 R HN 0.550 nan 8.270 nan 0.000 0.447 147 D N 0.400 120.862 120.400 0.103 0.000 2.309 147 D HA -0.125 4.515 4.640 -0.000 0.000 0.212 147 D C 1.598 177.878 176.300 -0.034 0.000 0.968 147 D CA 0.789 54.821 54.000 0.053 0.000 0.882 147 D CB -0.100 40.721 40.800 0.035 0.000 0.918 147 D HN 0.288 nan 8.370 nan 0.000 0.503 148 M N -0.945 118.555 119.600 -0.167 0.000 2.700 148 M HA -0.054 4.426 4.480 -0.000 0.000 0.249 148 M C 0.029 175.855 176.300 -0.789 0.000 1.082 148 M CA 0.764 55.713 55.300 -0.585 0.000 1.077 148 M CB 0.191 32.159 32.600 -1.053 0.000 1.477 148 M HN -0.035 nan 8.290 nan 0.000 0.529 149 W N 1.308 122.664 121.300 0.092 0.000 2.728 149 W HA 0.281 4.941 4.660 -0.001 0.000 0.324 149 W C -1.467 175.099 176.519 0.079 0.000 1.012 149 W CA -1.546 55.857 57.345 0.097 0.000 1.279 149 W CB 0.596 30.146 29.460 0.150 0.000 1.289 149 W HN -0.016 nan 8.180 nan 0.000 0.418 150 D N 1.976 122.487 120.400 0.186 0.000 2.338 150 D HA 0.212 4.852 4.640 -0.000 0.000 0.255 150 D C 0.394 176.709 176.300 0.026 0.000 1.237 150 D CA 0.715 54.776 54.000 0.102 0.000 0.883 150 D CB 1.136 41.990 40.800 0.090 0.000 1.087 150 D HN -0.119 nan 8.370 nan 0.000 0.485 151 T N 2.271 116.830 114.554 0.008 0.000 2.845 151 T HA 0.280 4.630 4.350 -0.000 0.000 0.288 151 T C -0.126 174.386 174.700 -0.315 0.000 0.980 151 T CA -0.470 61.509 62.100 -0.202 0.000 1.071 151 T CB 0.367 69.030 68.868 -0.343 0.000 0.941 151 T HN 0.107 nan 8.240 nan 0.000 0.487 152 F N 2.330 122.173 119.950 -0.177 0.000 2.390 152 F HA 0.377 4.904 4.527 -0.000 0.000 0.361 152 F C -0.191 175.454 175.800 -0.260 0.000 1.124 152 F CA -1.339 56.614 58.000 -0.078 0.000 1.149 152 F CB 0.294 39.254 39.000 -0.066 0.000 1.160 152 F HN 0.535 nan 8.300 nan 0.000 0.501 153 W N 5.516 126.949 121.300 0.222 0.000 2.365 153 W HA 0.640 5.300 4.660 -0.000 0.000 0.316 153 W C -0.571 175.989 176.519 0.067 0.000 1.164 153 W CA -0.544 56.872 57.345 0.118 0.000 1.204 153 W CB 0.787 30.303 29.460 0.094 0.000 1.213 153 W HN 0.236 nan 8.180 nan 0.000 0.539 154 L N 2.130 123.492 121.223 0.230 0.000 2.331 154 L HA 0.847 5.187 4.340 -0.000 0.000 0.268 154 L C 0.315 177.235 176.870 0.083 0.000 1.015 154 L CA -0.888 53.997 54.840 0.074 0.000 0.807 154 L CB 1.676 43.690 42.059 -0.076 0.000 1.293 154 L HN 0.310 nan 8.230 nan 0.000 0.451 155 T N -0.590 113.974 114.554 0.016 0.000 2.821 155 T HA 0.754 5.104 4.350 -0.000 0.000 0.306 155 T C -1.105 173.590 174.700 -0.010 0.000 1.313 155 T CA 0.030 62.144 62.100 0.023 0.000 1.012 155 T CB 1.843 70.733 68.868 0.037 0.000 1.298 155 T HN 1.130 nan 8.240 nan 0.000 0.502 156 G N 2.467 111.276 108.800 0.015 0.000 2.801 156 G HA2 0.297 4.257 3.960 -0.000 0.000 0.648 156 G HA3 0.297 4.257 3.960 -0.000 0.000 0.648 156 G C -1.396 173.538 174.900 0.057 0.000 1.415 156 G CA -0.828 44.284 45.100 0.019 0.000 0.887 156 G HN 0.752 nan 8.290 nan 0.000 0.627 157 E N -0.048 120.188 120.200 0.059 0.000 2.314 157 E HA 0.698 5.048 4.350 -0.000 0.000 0.262 157 E C 1.305 177.962 176.600 0.094 0.000 1.093 157 E CA 0.650 57.095 56.400 0.074 0.000 0.908 157 E CB 1.239 30.969 29.700 0.050 0.000 1.091 157 E HN 2.057 nan 8.360 nan 0.000 0.425 158 G N 0.187 109.043 108.800 0.094 0.000 2.175 158 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 158 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 158 G C -0.173 174.799 174.900 0.120 0.000 0.982 158 G CA -0.072 45.078 45.100 0.084 0.000 0.641 158 G HN 0.367 nan 8.290 nan 0.000 0.527 159 F N 2.500 122.454 119.950 0.006 0.000 2.410 159 F HA 0.724 5.250 4.527 -0.001 0.000 0.348 159 F C 0.774 176.580 175.800 0.009 0.000 1.106 159 F CA -1.039 56.964 58.000 0.004 0.000 1.163 159 F CB 0.716 39.718 39.000 0.003 0.000 1.129 159 F HN 0.059 nan 8.300 nan 0.000 0.516 160 R N 6.325 126.413 120.500 -0.686 0.000 2.265 160 R HA 0.478 4.818 4.340 -0.000 0.000 0.328 160 R C -1.537 174.393 176.300 -0.616 0.000 0.969 160 R CA -0.955 54.871 56.100 -0.456 0.000 0.832 160 R CB 1.338 31.462 30.300 -0.292 0.000 1.139 160 R HN 0.551 nan 8.270 nan 0.000 0.457 161 L N 3.527 124.593 121.223 -0.262 0.000 2.265 161 L HA 0.261 4.601 4.340 -0.000 0.000 0.289 161 L C -0.193 176.657 176.870 -0.034 0.000 1.033 161 L CA -0.234 54.549 54.840 -0.096 0.000 0.814 161 L CB 1.004 43.144 42.059 0.135 0.000 1.203 161 L HN 0.608 nan 8.230 nan 0.000 0.423 162 E N 3.653 123.824 120.200 -0.048 0.000 2.197 162 E HA 0.608 4.958 4.350 -0.000 0.000 0.281 162 E C 0.164 176.778 176.600 0.023 0.000 0.995 162 E CA -0.793 55.599 56.400 -0.014 0.000 0.808 162 E CB 1.141 30.814 29.700 -0.045 0.000 1.093 162 E HN 0.689 nan 8.360 nan 0.000 0.394 163 G N 2.951 111.804 108.800 0.089 0.000 2.570 163 G HA2 0.133 4.093 3.960 -0.000 0.000 0.276 163 G HA3 0.133 4.093 3.960 -0.000 0.000 0.276 163 G C -1.550 173.359 174.900 0.015 0.000 1.346 163 G CA -1.147 44.032 45.100 0.132 0.000 1.034 163 G HN 0.461 nan 8.290 nan 0.000 0.512 164 P HA -0.014 nan 4.420 nan 0.000 0.218 164 P C 1.149 178.441 177.300 -0.014 0.000 1.148 164 P CA 0.958 64.028 63.100 -0.050 0.000 0.822 164 P CB 0.113 31.791 31.700 -0.037 0.000 0.784 165 L N -2.078 119.172 121.223 0.045 0.000 2.912 165 L HA 0.387 4.726 4.340 -0.000 0.000 0.240 165 L C 1.348 178.219 176.870 0.001 0.000 1.262 165 L CA 0.196 55.040 54.840 0.006 0.000 1.058 165 L CB -0.830 41.241 42.059 0.020 0.000 1.383 165 L HN 0.133 nan 8.230 nan 0.000 0.512 166 G N 0.119 108.918 108.800 -0.001 0.000 2.220 166 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.269 166 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.269 166 G C 0.547 175.447 174.900 0.001 0.000 0.977 166 G CA 0.694 45.787 45.100 -0.011 0.000 0.634 166 G HN 0.576 nan 8.290 nan 0.000 0.539 167 E N 0.949 121.164 120.200 0.026 0.000 2.455 167 E HA 0.157 4.506 4.350 -0.000 0.000 0.259 167 E C -0.398 176.222 176.600 0.033 0.000 1.245 167 E CA 0.044 56.460 56.400 0.026 0.000 1.013 167 E CB 0.457 30.180 29.700 0.039 0.000 0.978 167 E HN 0.261 nan 8.360 nan 0.000 0.479 168 E N 1.018 121.229 120.200 0.019 0.000 2.001 168 E HA 0.198 4.547 4.350 -0.000 0.000 0.279 168 E C -0.717 175.912 176.600 0.048 0.000 1.045 168 E CA -0.463 55.947 56.400 0.017 0.000 0.833 168 E CB 1.219 30.915 29.700 -0.006 0.000 1.077 168 E HN 0.369 nan 8.360 nan 0.000 0.397 169 V N 3.615 123.585 119.914 0.093 0.000 2.785 169 V HA 0.275 4.395 4.120 -0.000 0.000 0.300 169 V C 0.007 176.156 176.094 0.091 0.000 1.062 169 V CA -0.036 62.343 62.300 0.131 0.000 1.029 169 V CB 1.336 33.321 31.823 0.270 0.000 1.024 169 V HN 0.617 nan 8.190 nan 0.000 0.477 170 E N 2.432 122.667 120.200 0.059 0.000 2.404 170 E HA 0.821 5.171 4.350 -0.000 0.000 0.264 170 E C -0.361 176.279 176.600 0.067 0.000 0.946 170 E CA -0.418 56.016 56.400 0.057 0.000 0.806 170 E CB 2.082 31.796 29.700 0.022 0.000 1.334 170 E HN 1.292 nan 8.360 nan 0.000 0.429 171 G N 0.471 109.321 108.800 0.084 0.000 2.406 171 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.680 171 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.680 171 G C -1.210 173.782 174.900 0.154 0.000 1.338 171 G CA -1.121 44.047 45.100 0.113 0.000 0.941 171 G HN 0.352 nan 8.290 nan 0.000 0.633 172 R N -0.245 120.365 120.500 0.184 0.000 2.502 172 R HA 0.291 4.631 4.340 -0.000 0.000 0.292 172 R C 0.862 177.349 176.300 0.312 0.000 0.998 172 R CA 0.123 56.369 56.100 0.244 0.000 1.056 172 R CB 0.124 30.579 30.300 0.259 0.000 0.939 172 R HN 0.440 nan 8.270 nan 0.000 0.411 173 L N 5.296 126.670 121.223 0.253 0.000 2.395 173 L HA 0.418 4.758 4.340 -0.000 0.000 0.269 173 L C -0.343 176.621 176.870 0.157 0.000 1.133 173 L CA -0.547 54.395 54.840 0.171 0.000 0.812 173 L CB 0.562 42.675 42.059 0.090 0.000 1.125 173 L HN 0.485 nan 8.230 nan 0.000 0.452 174 L N 0.831 122.036 121.223 -0.029 0.000 2.765 174 L HA 0.557 4.897 4.340 -0.000 0.000 0.263 174 L C -1.206 175.521 176.870 -0.238 0.000 1.068 174 L CA -0.728 53.989 54.840 -0.206 0.000 0.903 174 L CB 1.277 43.000 42.059 -0.561 0.000 1.512 174 L HN 0.267 nan 8.230 nan 0.000 0.404 175 L N 1.946 123.009 121.223 -0.267 0.000 2.276 175 L HA 0.584 4.924 4.340 -0.000 0.000 0.286 175 L C 0.417 177.203 176.870 -0.139 0.000 1.061 175 L CA -0.649 54.006 54.840 -0.309 0.000 0.807 175 L CB 1.112 42.851 42.059 -0.535 0.000 1.177 175 L HN 0.777 nan 8.230 nan 0.000 0.429 176 R N 0.715 121.174 120.500 -0.069 0.000 2.537 176 R HA -0.005 4.334 4.340 -0.000 0.000 0.281 176 R C 0.650 176.920 176.300 -0.050 0.000 0.988 176 R CA 0.383 56.419 56.100 -0.107 0.000 1.077 176 R CB -0.125 30.132 30.300 -0.071 0.000 0.932 176 R HN 0.734 nan 8.270 nan 0.000 0.409 177 T N -0.248 114.160 114.554 -0.242 0.000 3.129 177 T HA 0.034 4.384 4.350 -0.000 0.000 0.251 177 T C 0.278 174.892 174.700 -0.142 0.000 1.117 177 T CA 0.477 62.465 62.100 -0.186 0.000 1.034 177 T CB -0.785 67.936 68.868 -0.245 0.000 0.968 177 T HN 0.953 nan 8.240 nan 0.000 0.526 178 H N -3.027 115.920 119.070 -0.205 0.000 2.921 178 H HA 0.299 4.855 4.556 -0.000 0.000 0.287 178 H C 0.248 175.431 175.328 -0.242 0.000 1.434 178 H CA -0.565 55.383 56.048 -0.167 0.000 1.178 178 H CB 0.422 30.140 29.762 -0.074 0.000 1.836 178 H HN 0.004 nan 8.280 nan 0.000 0.495 179 T N -1.651 112.832 114.554 -0.119 0.000 3.085 179 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 179 T C 1.581 176.052 174.700 -0.382 0.000 1.127 179 T CA 0.876 62.844 62.100 -0.219 0.000 1.103 179 T CB -0.325 68.444 68.868 -0.165 0.000 0.921 179 T HN 0.451 nan 8.240 nan 0.000 0.510 180 S N 3.139 118.446 115.700 -0.655 0.000 2.389 180 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 180 S C -0.169 174.040 174.600 -0.652 0.000 1.052 180 S CA 1.786 59.478 58.200 -0.847 0.000 1.053 180 S CB -1.336 60.922 63.200 -1.571 0.000 0.886 180 S HN 0.593 nan 8.310 nan 0.000 0.456 181 P HA -0.136 nan 4.420 nan 0.000 0.217 181 P C 1.353 178.456 177.300 -0.329 0.000 1.148 181 P CA 1.088 63.962 63.100 -0.377 0.000 0.828 181 P CB -0.104 31.432 31.700 -0.274 0.000 0.783 182 M N 0.974 120.385 119.600 -0.316 0.000 2.279 182 M HA -0.166 4.314 4.480 -0.000 0.000 0.264 182 M C 2.220 178.392 176.300 -0.214 0.000 1.062 182 M CA 1.654 56.798 55.300 -0.261 0.000 1.099 182 M CB -1.302 31.164 32.600 -0.223 0.000 1.394 182 M HN -0.009 nan 8.290 nan 0.000 0.426 183 Q N -1.369 118.284 119.800 -0.246 0.000 2.297 183 Q HA -0.061 4.279 4.340 -0.000 0.000 0.204 183 Q C 1.415 177.343 176.000 -0.119 0.000 0.962 183 Q CA 1.452 57.153 55.803 -0.171 0.000 0.879 183 Q CB -0.304 28.303 28.738 -0.218 0.000 0.947 183 Q HN 0.405 nan 8.270 nan 0.000 0.462 184 V N 1.305 121.115 119.914 -0.173 0.000 2.379 184 V HA -0.141 3.979 4.120 -0.000 0.000 0.243 184 V C 2.395 178.435 176.094 -0.090 0.000 1.035 184 V CA 1.713 63.946 62.300 -0.112 0.000 1.035 184 V CB -0.480 31.304 31.823 -0.066 0.000 0.673 184 V HN 0.343 nan 8.190 nan 0.000 0.457 185 R N -0.801 119.559 120.500 -0.233 0.000 2.080 185 R HA -0.232 4.108 4.340 -0.000 0.000 0.236 185 R C 2.334 178.580 176.300 -0.091 0.000 1.137 185 R CA 2.298 58.218 56.100 -0.300 0.000 0.943 185 R CB -0.710 29.312 30.300 -0.464 0.000 0.846 185 R HN 0.561 nan 8.270 nan 0.000 0.431 186 Y N 1.309 121.516 120.300 -0.154 0.000 2.128 186 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 186 Y C 2.340 178.252 175.900 0.020 0.000 1.154 186 Y CA 1.763 59.803 58.100 -0.101 0.000 1.149 186 Y CB -0.128 38.158 38.460 -0.290 0.000 0.976 186 Y HN -0.029 nan 8.280 nan 0.000 0.505 187 M N -0.701 118.965 119.600 0.110 0.000 2.159 187 M HA -0.175 4.304 4.480 -0.000 0.000 0.263 187 M C 2.149 178.556 176.300 0.178 0.000 1.063 187 M CA 1.844 57.234 55.300 0.150 0.000 1.110 187 M CB -0.500 32.003 32.600 -0.162 0.000 1.374 187 M HN 0.379 nan 8.290 nan 0.000 0.411 188 V N -2.326 117.652 119.914 0.106 0.000 2.548 188 V HA -0.021 4.099 4.120 -0.000 0.000 0.249 188 V C 2.067 178.216 176.094 0.092 0.000 1.055 188 V CA 1.667 64.074 62.300 0.178 0.000 1.065 188 V CB -1.392 30.582 31.823 0.252 0.000 0.681 188 V HN 0.365 nan 8.190 nan 0.000 0.462 189 A N -0.943 121.855 122.820 -0.038 0.000 2.251 189 A HA 0.331 4.651 4.320 -0.000 0.000 0.209 189 A C 0.758 177.978 177.584 -0.607 0.000 1.187 189 A CA 0.470 52.347 52.037 -0.267 0.000 0.823 189 A CB -0.516 18.295 19.000 -0.315 0.000 0.846 189 A HN 0.822 nan 8.150 nan 0.000 0.486 190 H N -2.314 116.603 119.070 -0.255 0.000 2.959 190 H HA 0.616 5.172 4.556 -0.000 0.000 0.296 190 H C -0.253 175.089 175.328 0.023 0.000 1.421 190 H CA 0.018 55.919 56.048 -0.246 0.000 1.206 190 H CB 1.264 30.627 29.762 -0.664 0.000 1.891 190 H HN 0.104 nan 8.280 nan 0.000 0.573 191 T N -0.342 114.331 114.554 0.198 0.000 2.893 191 T HA 0.509 4.859 4.350 -0.000 0.000 0.293 191 T C -2.919 171.911 174.700 0.216 0.000 1.027 191 T CA -2.022 60.137 62.100 0.098 0.000 0.988 191 T CB 2.024 70.881 68.868 -0.017 0.000 1.043 191 T HN 0.332 nan 8.240 nan 0.000 0.461 192 P HA 0.392 nan 4.420 nan 0.000 0.274 192 P C -2.475 174.797 177.300 -0.046 0.000 1.237 192 P CA -1.175 61.913 63.100 -0.021 0.000 0.793 192 P CB -0.269 31.267 31.700 -0.275 0.000 0.977 193 P HA 0.439 nan 4.420 nan 0.000 0.282 193 P C -1.010 176.304 177.300 0.022 0.000 1.259 193 P CA -0.121 62.898 63.100 -0.135 0.000 0.826 193 P CB 0.683 32.297 31.700 -0.143 0.000 1.064 194 F N -2.021 117.892 119.950 -0.061 0.000 2.773 194 F HA 0.638 5.165 4.527 -0.000 0.000 0.314 194 F C -1.412 174.252 175.800 -0.227 0.000 1.160 194 F CA -1.324 56.624 58.000 -0.086 0.000 0.920 194 F CB 1.308 40.331 39.000 0.038 0.000 1.323 194 F HN 0.131 nan 8.300 nan 0.000 0.457 195 R N 2.425 122.977 120.500 0.086 0.000 2.502 195 R HA 0.748 5.087 4.340 -0.000 0.000 0.298 195 R C -1.285 174.920 176.300 -0.159 0.000 1.018 195 R CA -0.663 55.269 56.100 -0.280 0.000 0.899 195 R CB 2.359 32.252 30.300 -0.678 0.000 1.181 195 R HN 0.891 nan 8.270 nan 0.000 0.444 196 I N -1.377 119.113 120.570 -0.133 0.000 2.892 196 I HA 0.772 4.942 4.170 -0.000 0.000 0.306 196 I C -1.029 175.042 176.117 -0.077 0.000 1.078 196 I CA -1.240 59.925 61.300 -0.225 0.000 1.032 196 I CB 2.457 40.036 38.000 -0.702 0.000 1.229 196 I HN 0.199 nan 8.210 nan 0.000 0.435 197 V N 4.135 123.978 119.914 -0.117 0.000 2.686 197 V HA 0.521 4.640 4.120 -0.000 0.000 0.306 197 V C -1.100 174.895 176.094 -0.164 0.000 1.065 197 V CA -0.564 61.643 62.300 -0.155 0.000 0.894 197 V CB 2.255 34.016 31.823 -0.104 0.000 1.004 197 V HN 0.647 nan 8.190 nan 0.000 0.424 198 V N 8.624 128.430 119.914 -0.180 0.000 2.398 198 V HA 0.715 4.834 4.120 -0.000 0.000 0.282 198 V C -2.540 173.495 176.094 -0.099 0.000 1.014 198 V CA -1.796 60.416 62.300 -0.145 0.000 0.838 198 V CB 2.186 33.898 31.823 -0.184 0.000 1.018 198 V HN 0.768 nan 8.190 nan 0.000 0.432 199 P HA 0.690 nan 4.420 nan 0.000 0.276 199 P C -0.064 177.220 177.300 -0.027 0.000 1.252 199 P CA 0.142 63.231 63.100 -0.019 0.000 0.802 199 P CB 1.928 33.629 31.700 0.002 0.000 1.035 200 G N -0.079 108.717 108.800 -0.008 0.000 2.404 200 G HA2 0.331 4.291 3.960 -0.000 0.000 0.298 200 G HA3 0.331 4.291 3.960 -0.000 0.000 0.298 200 G C -1.643 173.142 174.900 -0.191 0.000 1.577 200 G CA -0.905 44.157 45.100 -0.062 0.000 0.847 200 G HN 0.568 nan 8.290 nan 0.000 0.598 201 R N -0.119 120.194 120.500 -0.311 0.000 2.389 201 R HA 0.626 4.966 4.340 -0.000 0.000 0.295 201 R C 0.417 176.279 176.300 -0.731 0.000 1.075 201 R CA -0.097 55.584 56.100 -0.698 0.000 1.005 201 R CB 0.965 30.947 30.300 -0.531 0.000 0.987 201 R HN 1.034 nan 8.270 nan 0.000 0.452 202 V N 1.241 120.518 119.914 -1.062 0.000 3.074 202 V HA 0.761 4.880 4.120 -0.000 0.000 0.314 202 V C -1.187 174.102 176.094 -1.342 0.000 1.117 202 V CA -1.075 60.657 62.300 -0.946 0.000 1.014 202 V CB 1.912 33.319 31.823 -0.693 0.000 1.057 202 V HN 0.596 nan 8.190 nan 0.000 0.438 203 F N 1.230 121.000 119.950 -0.300 0.000 2.561 203 F HA 0.884 5.411 4.527 -0.001 0.000 0.313 203 F C 0.108 175.966 175.800 0.097 0.000 1.126 203 F CA -0.787 57.200 58.000 -0.022 0.000 0.918 203 F CB 2.232 41.326 39.000 0.156 0.000 1.199 203 F HN 0.384 nan 8.300 nan 0.000 0.444 204 R N 1.831 122.538 120.500 0.344 0.000 2.628 204 R HA 0.333 4.672 4.340 -0.000 0.000 0.288 204 R C -1.540 174.645 176.300 -0.192 0.000 0.980 204 R CA -0.877 55.297 56.100 0.123 0.000 0.891 204 R CB 2.434 32.927 30.300 0.322 0.000 1.188 204 R HN 0.652 nan 8.270 nan 0.000 0.450 205 F N 2.633 122.127 119.950 -0.761 0.000 2.487 205 F HA 0.196 4.723 4.527 -0.000 0.000 0.364 205 F C 0.274 175.968 175.800 -0.176 0.000 1.126 205 F CA 0.355 57.897 58.000 -0.763 0.000 1.135 205 F CB 0.263 38.852 39.000 -0.687 0.000 1.127 205 F HN 0.552 nan 8.300 nan 0.000 0.559 206 E N 3.252 123.364 120.200 -0.146 0.000 2.445 206 E HA 0.268 4.618 4.350 -0.000 0.000 0.279 206 E C -1.787 174.776 176.600 -0.061 0.000 1.018 206 E CA -0.997 55.411 56.400 0.012 0.000 0.816 206 E CB 1.407 31.161 29.700 0.091 0.000 1.356 206 E HN 0.429 nan 8.360 nan 0.000 0.462 207 Q N 0.805 120.602 119.800 -0.006 0.000 2.294 207 Q HA 0.292 4.632 4.340 -0.000 0.000 0.257 207 Q C -1.228 174.772 176.000 -0.000 0.000 0.955 207 Q CA 0.045 55.836 55.803 -0.020 0.000 0.936 207 Q CB 1.380 30.109 28.738 -0.014 0.000 1.188 207 Q HN 0.442 nan 8.270 nan 0.000 0.420 208 T N 5.038 119.597 114.554 0.008 0.000 2.750 208 T HA 0.229 4.579 4.350 -0.000 0.000 0.286 208 T C -0.362 174.350 174.700 0.020 0.000 0.911 208 T CA -0.053 62.069 62.100 0.036 0.000 1.130 208 T CB -0.232 68.657 68.868 0.036 0.000 0.873 208 T HN 0.686 nan 8.240 nan 0.000 0.536 209 D N 2.377 122.800 120.400 0.039 0.000 2.726 209 D HA 0.633 5.272 4.640 -0.000 0.000 0.241 209 D C 1.500 177.813 176.300 0.023 0.000 1.150 209 D CA -0.573 53.435 54.000 0.013 0.000 1.089 209 D CB 0.055 40.840 40.800 -0.026 0.000 1.260 209 D HN 0.219 nan 8.370 nan 0.000 0.637 210 A N -1.163 121.663 122.820 0.009 0.000 2.015 210 A HA 0.078 4.397 4.320 -0.000 0.000 0.219 210 A C 1.554 179.136 177.584 -0.002 0.000 1.163 210 A CA 2.088 54.105 52.037 -0.032 0.000 0.646 210 A CB -0.953 18.026 19.000 -0.035 0.000 0.806 210 A HN 0.728 nan 8.150 nan 0.000 0.448 211 T N -3.854 110.768 114.554 0.112 0.000 3.393 211 T HA 0.477 4.827 4.350 -0.000 0.000 0.298 211 T C -0.468 174.129 174.700 -0.172 0.000 1.004 211 T CA -0.400 61.707 62.100 0.013 0.000 0.956 211 T CB -0.320 68.537 68.868 -0.019 0.000 1.182 211 T HN 0.353 nan 8.240 nan 0.000 0.497 212 H N 0.105 119.143 119.070 -0.052 0.000 2.954 212 H HA 0.745 5.301 4.556 -0.000 0.000 0.361 212 H C -0.841 174.470 175.328 -0.029 0.000 1.122 212 H CA -0.556 55.447 56.048 -0.074 0.000 1.217 212 H CB 1.604 31.328 29.762 -0.063 0.000 1.776 212 H HN 0.081 nan 8.280 nan 0.000 0.533 213 E N 0.638 120.864 120.200 0.043 0.000 2.369 213 E HA 0.579 4.928 4.350 -0.000 0.000 0.270 213 E C -0.119 176.627 176.600 0.243 0.000 0.909 213 E CA -0.771 55.720 56.400 0.152 0.000 0.775 213 E CB 2.533 32.382 29.700 0.249 0.000 1.270 213 E HN 0.655 nan 8.360 nan 0.000 0.445 214 A N 1.044 124.018 122.820 0.256 0.000 2.115 214 A HA 0.194 4.514 4.320 -0.000 0.000 0.211 214 A C 0.368 178.160 177.584 0.347 0.000 1.169 214 A CA 0.335 52.565 52.037 0.322 0.000 0.787 214 A CB 0.624 19.780 19.000 0.261 0.000 0.858 214 A HN 0.164 nan 8.150 nan 0.000 0.474 215 V N 1.745 121.783 119.914 0.207 0.000 2.409 215 V HA 0.579 4.698 4.120 -0.000 0.000 0.290 215 V C -0.767 175.420 176.094 0.154 0.000 1.017 215 V CA -0.562 61.667 62.300 -0.117 0.000 0.841 215 V CB 0.346 31.892 31.823 -0.462 0.000 1.003 215 V HN 0.459 nan 8.190 nan 0.000 0.426 216 F N 1.871 121.726 119.950 -0.159 0.000 2.950 216 F HA 0.842 5.369 4.527 -0.001 0.000 0.327 216 F C -0.845 174.828 175.800 -0.212 0.000 1.197 216 F CA -1.383 56.627 58.000 0.017 0.000 0.954 216 F CB 1.313 40.346 39.000 0.056 0.000 1.442 216 F HN 0.333 nan 8.300 nan 0.000 0.509 217 H N -0.586 118.543 119.070 0.099 0.000 2.622 217 H HA 0.693 5.249 4.556 -0.000 0.000 0.363 217 H C -1.171 174.191 175.328 0.057 0.000 1.151 217 H CA -0.706 55.313 56.048 -0.047 0.000 1.184 217 H CB 1.926 31.642 29.762 -0.075 0.000 1.643 217 H HN 0.556 nan 8.280 nan 0.000 0.531 218 Q N 0.904 120.764 119.800 0.099 0.000 2.484 218 Q HA 0.516 4.856 4.340 -0.000 0.000 0.285 218 Q C -1.428 174.615 176.000 0.071 0.000 1.097 218 Q CA -1.285 54.585 55.803 0.112 0.000 0.802 218 Q CB 3.327 32.119 28.738 0.092 0.000 1.444 218 Q HN 0.382 nan 8.270 nan 0.000 0.429 219 L N 1.126 122.405 121.223 0.093 0.000 2.372 219 L HA 0.408 4.748 4.340 -0.000 0.000 0.273 219 L C -1.047 175.865 176.870 0.071 0.000 0.989 219 L CA -0.064 54.817 54.840 0.068 0.000 0.841 219 L CB 1.469 43.594 42.059 0.111 0.000 1.225 219 L HN 0.481 nan 8.230 nan 0.000 0.414 220 E N 2.685 122.846 120.200 -0.065 0.000 2.242 220 E HA 0.676 5.026 4.350 -0.000 0.000 0.275 220 E C -0.564 175.774 176.600 -0.436 0.000 1.002 220 E CA -0.506 55.779 56.400 -0.190 0.000 0.841 220 E CB 1.974 31.535 29.700 -0.232 0.000 1.109 220 E HN 0.809 nan 8.360 nan 0.000 0.394 221 G N 1.214 109.444 108.800 -0.950 0.000 2.524 221 G HA2 0.594 4.554 3.960 -0.000 0.000 0.310 221 G HA3 0.594 4.554 3.960 -0.000 0.000 0.310 221 G C -1.663 172.767 174.900 -0.783 0.000 1.279 221 G CA -0.406 43.895 45.100 -1.332 0.000 0.974 221 G HN 0.278 nan 8.290 nan 0.000 0.484 222 L N 1.660 122.631 121.223 -0.420 0.000 2.614 222 L HA 0.633 4.973 4.340 -0.000 0.000 0.264 222 L C -1.415 175.261 176.870 -0.323 0.000 0.940 222 L CA -0.515 54.147 54.840 -0.297 0.000 0.903 222 L CB 2.165 44.139 42.059 -0.141 0.000 1.306 222 L HN 0.401 nan 8.230 nan 0.000 0.410 223 V N 5.685 125.218 119.914 -0.635 0.000 2.443 223 V HA 0.715 4.834 4.120 -0.000 0.000 0.293 223 V C -0.606 175.068 176.094 -0.701 0.000 1.021 223 V CA -0.560 61.262 62.300 -0.796 0.000 0.848 223 V CB 1.930 33.044 31.823 -1.182 0.000 0.998 223 V HN 0.513 nan 8.190 nan 0.000 0.424 224 V N 3.184 122.644 119.914 -0.757 0.000 2.769 224 V HA 1.065 5.185 4.120 -0.000 0.000 0.312 224 V C 0.404 176.214 176.094 -0.473 0.000 1.061 224 V CA 0.017 62.008 62.300 -0.515 0.000 0.931 224 V CB 1.871 33.420 31.823 -0.456 0.000 1.010 224 V HN 1.157 nan 8.190 nan 0.000 0.433 225 G N 1.885 110.516 108.800 -0.282 0.000 2.340 225 G HA2 0.290 4.250 3.960 -0.000 0.000 0.300 225 G HA3 0.290 4.250 3.960 -0.000 0.000 0.300 225 G C -1.238 173.565 174.900 -0.161 0.000 1.488 225 G CA -0.846 44.114 45.100 -0.235 0.000 0.878 225 G HN 0.743 nan 8.290 nan 0.000 0.618 226 E N -0.240 119.878 120.200 -0.137 0.000 2.465 226 E HA 0.374 4.724 4.350 -0.000 0.000 0.260 226 E C 1.493 178.056 176.600 -0.062 0.000 0.980 226 E CA 1.602 57.946 56.400 -0.093 0.000 0.927 226 E CB 0.168 29.820 29.700 -0.081 0.000 0.934 226 E HN 2.100 nan 8.360 nan 0.000 0.459 227 G N 4.399 113.186 108.800 -0.021 0.000 2.184 227 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.264 227 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.264 227 G C 0.337 175.288 174.900 0.085 0.000 0.975 227 G CA 0.034 45.152 45.100 0.030 0.000 0.642 227 G HN 0.525 nan 8.290 nan 0.000 0.536 228 I N 1.708 122.300 120.570 0.037 0.000 2.598 228 I HA 0.452 4.622 4.170 -0.000 0.000 0.284 228 I C 0.934 177.247 176.117 0.326 0.000 1.140 228 I CA 0.755 62.122 61.300 0.111 0.000 1.420 228 I CB 0.364 38.371 38.000 0.012 0.000 1.387 228 I HN 0.465 nan 8.210 nan 0.000 0.553 229 A N 6.396 129.605 122.820 0.647 0.000 2.435 229 A HA 0.530 4.850 4.320 -0.000 0.000 0.296 229 A C 0.802 178.515 177.584 0.215 0.000 1.147 229 A CA -0.719 51.507 52.037 0.315 0.000 0.775 229 A CB 1.391 20.456 19.000 0.108 0.000 1.340 229 A HN 0.753 nan 8.150 nan 0.000 0.427 230 M N 0.607 120.250 119.600 0.071 0.000 2.346 230 M HA -0.132 4.347 4.480 -0.000 0.000 0.263 230 M C 1.819 178.006 176.300 -0.188 0.000 1.064 230 M CA 2.108 57.387 55.300 -0.034 0.000 1.083 230 M CB -0.177 32.398 32.600 -0.041 0.000 1.399 230 M HN 0.896 nan 8.290 nan 0.000 0.435 231 A N -0.760 121.922 122.820 -0.231 0.000 1.972 231 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 231 A C 1.523 178.908 177.584 -0.332 0.000 1.169 231 A CA 1.873 53.717 52.037 -0.321 0.000 0.635 231 A CB -1.076 17.703 19.000 -0.368 0.000 0.810 231 A HN 0.725 nan 8.150 nan 0.000 0.446 232 H N -1.402 117.633 119.070 -0.058 0.000 2.403 232 H HA 0.021 4.577 4.556 -0.000 0.000 0.298 232 H C 1.926 177.042 175.328 -0.353 0.000 1.059 232 H CA 1.079 57.119 56.048 -0.014 0.000 1.363 232 H CB -0.080 29.841 29.762 0.265 0.000 1.410 232 H HN 0.426 nan 8.280 nan 0.000 0.528 233 L N 1.592 122.425 121.223 -0.651 0.000 1.989 233 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 233 L C 1.717 178.301 176.870 -0.478 0.000 1.071 233 L CA 1.863 56.018 54.840 -1.141 0.000 0.749 233 L CB -0.420 41.229 42.059 -0.683 0.000 0.890 233 L HN 0.018 nan 8.230 nan 0.000 0.431 234 K N -0.421 119.708 120.400 -0.450 0.000 2.103 234 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 234 K C 2.005 178.564 176.600 -0.067 0.000 1.048 234 K CA 1.257 57.299 56.287 -0.408 0.000 0.930 234 K CB -0.754 31.397 32.500 -0.582 0.000 0.716 234 K HN 0.614 nan 8.250 nan 0.000 0.444 235 G N 1.119 109.876 108.800 -0.071 0.000 2.422 235 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 235 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 235 G C 1.605 176.599 174.900 0.157 0.000 1.146 235 G CA 0.944 46.080 45.100 0.060 0.000 0.769 235 G HN 0.356 nan 8.290 nan 0.000 0.547 236 A N 1.021 123.911 122.820 0.117 0.000 1.851 236 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 236 A C 2.389 180.020 177.584 0.079 0.000 1.195 236 A CA 1.446 53.607 52.037 0.207 0.000 0.622 236 A CB -0.461 18.736 19.000 0.328 0.000 0.831 236 A HN 0.355 nan 8.150 nan 0.000 0.444 237 I N -1.875 118.685 120.570 -0.017 0.000 2.361 237 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 237 I C 2.425 178.560 176.117 0.029 0.000 1.133 237 I CA 1.524 62.747 61.300 -0.129 0.000 1.413 237 I CB -0.344 37.477 38.000 -0.299 0.000 1.073 237 I HN 0.575 nan 8.210 nan 0.000 0.424 238 Y N 2.010 122.336 120.300 0.043 0.000 2.181 238 Y HA -0.252 4.298 4.550 -0.000 0.000 0.288 238 Y C 2.504 178.416 175.900 0.020 0.000 1.146 238 Y CA 1.633 59.776 58.100 0.072 0.000 1.164 238 Y CB -0.044 38.460 38.460 0.074 0.000 0.982 238 Y HN 0.077 nan 8.280 nan 0.000 0.515 239 E N 0.168 120.411 120.200 0.072 0.000 2.106 239 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 239 E C 2.179 178.643 176.600 -0.227 0.000 0.984 239 E CA 1.083 57.447 56.400 -0.061 0.000 0.806 239 E CB -0.607 29.112 29.700 0.031 0.000 0.750 239 E HN 0.497 nan 8.360 nan 0.000 0.458 240 L N 1.040 122.104 121.223 -0.266 0.000 2.017 240 L HA -0.125 4.214 4.340 -0.000 0.000 0.208 240 L C 2.181 178.892 176.870 -0.264 0.000 1.073 240 L CA 2.249 56.863 54.840 -0.376 0.000 0.745 240 L CB -0.959 40.907 42.059 -0.321 0.000 0.894 240 L HN 0.031 nan 8.230 nan 0.000 0.432 241 A N -1.067 121.655 122.820 -0.163 0.000 1.851 241 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 241 A C 2.167 179.675 177.584 -0.127 0.000 1.195 241 A CA 1.784 53.789 52.037 -0.053 0.000 0.622 241 A CB -0.783 18.226 19.000 0.015 0.000 0.831 241 A HN 0.608 nan 8.150 nan 0.000 0.444 242 Q N -0.588 119.049 119.800 -0.272 0.000 2.096 242 Q HA -0.239 4.101 4.340 -0.000 0.000 0.208 242 Q C 2.440 178.335 176.000 -0.174 0.000 0.993 242 Q CA 1.966 57.627 55.803 -0.237 0.000 0.862 242 Q CB -0.849 27.694 28.738 -0.326 0.000 0.915 242 Q HN 0.674 nan 8.270 nan 0.000 0.416 243 A N 0.059 122.750 122.820 -0.216 0.000 1.972 243 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 243 A C 2.039 179.462 177.584 -0.268 0.000 1.169 243 A CA 1.157 53.064 52.037 -0.218 0.000 0.635 243 A CB -0.294 18.551 19.000 -0.258 0.000 0.810 243 A HN 0.271 nan 8.150 nan 0.000 0.446 244 L N -2.800 118.198 121.223 -0.375 0.000 2.168 244 L HA 0.271 4.611 4.340 -0.000 0.000 0.203 244 L C 1.047 177.455 176.870 -0.770 0.000 1.078 244 L CA 1.566 56.008 54.840 -0.663 0.000 0.780 244 L CB -0.452 41.039 42.059 -0.946 0.000 0.939 244 L HN 0.394 nan 8.230 nan 0.000 0.451 245 F N -0.725 119.177 119.950 -0.080 0.000 2.688 245 F HA 0.593 5.119 4.527 -0.000 0.000 0.310 245 F C 1.154 176.950 175.800 -0.007 0.000 1.098 245 F CA -0.020 57.967 58.000 -0.022 0.000 1.228 245 F CB -0.224 38.780 39.000 0.007 0.000 1.042 245 F HN 0.055 nan 8.300 nan 0.000 0.557 246 G N 0.893 109.736 108.800 0.071 0.000 2.712 246 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.683 246 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.683 246 G C -2.236 172.687 174.900 0.039 0.000 1.320 246 G CA -0.917 44.212 45.100 0.049 0.000 0.847 246 G HN -0.020 nan 8.290 nan 0.000 0.553 247 P HA 0.031 nan 4.420 nan 0.000 0.219 247 P C 0.891 178.229 177.300 0.062 0.000 1.146 247 P CA 1.573 64.696 63.100 0.039 0.000 0.808 247 P CB 0.074 31.801 31.700 0.044 0.000 0.779 248 D N -1.511 118.937 120.400 0.079 0.000 2.325 248 D HA 0.056 4.696 4.640 -0.000 0.000 0.234 248 D C 0.548 176.946 176.300 0.163 0.000 1.122 248 D CA 0.466 54.528 54.000 0.103 0.000 0.850 248 D CB -0.209 40.649 40.800 0.096 0.000 0.921 248 D HN 0.080 nan 8.370 nan 0.000 0.513 249 S N 0.217 116.001 115.700 0.140 0.000 2.646 249 S HA 0.491 4.961 4.470 -0.000 0.000 0.276 249 S C -0.139 174.545 174.600 0.139 0.000 1.222 249 S CA -0.417 57.888 58.200 0.176 0.000 1.014 249 S CB 1.188 64.494 63.200 0.177 0.000 0.991 249 S HN -0.082 nan 8.310 nan 0.000 0.533 250 K N 0.977 121.487 120.400 0.184 0.000 2.512 250 K HA 0.633 4.952 4.320 -0.000 0.000 0.263 250 K C -1.296 175.525 176.600 0.368 0.000 0.966 250 K CA -1.021 55.412 56.287 0.244 0.000 0.851 250 K CB 1.849 34.478 32.500 0.215 0.000 1.395 250 K HN 0.506 nan 8.250 nan 0.000 0.440 251 V N -1.745 118.455 119.914 0.477 0.000 2.919 251 V HA 0.720 4.840 4.120 -0.000 0.000 0.316 251 V C -0.774 175.648 176.094 0.546 0.000 1.077 251 V CA -0.927 61.682 62.300 0.515 0.000 0.977 251 V CB 1.868 33.942 31.823 0.419 0.000 1.039 251 V HN 0.820 nan 8.190 nan 0.000 0.441 252 R N 1.916 122.632 120.500 0.361 0.000 2.564 252 R HA 0.662 5.002 4.340 -0.000 0.000 0.284 252 R C -2.276 174.035 176.300 0.018 0.000 1.031 252 R CA -0.507 55.663 56.100 0.116 0.000 0.904 252 R CB 1.936 31.992 30.300 -0.407 0.000 1.199 252 R HN 0.747 nan 8.270 nan 0.000 0.443 253 F N 2.167 122.166 119.950 0.082 0.000 2.495 253 F HA 0.466 4.992 4.527 -0.000 0.000 0.327 253 F C -0.049 175.780 175.800 0.049 0.000 1.103 253 F CA -0.364 57.705 58.000 0.114 0.000 0.949 253 F CB 2.360 41.429 39.000 0.115 0.000 1.142 253 F HN 0.305 nan 8.300 nan 0.000 0.457 254 Q N 3.299 123.220 119.800 0.202 0.000 2.359 254 Q HA 0.408 4.748 4.340 -0.000 0.000 0.274 254 Q C -2.752 173.326 176.000 0.130 0.000 1.074 254 Q CA -2.408 53.462 55.803 0.112 0.000 0.810 254 Q CB 2.748 31.500 28.738 0.024 0.000 1.342 254 Q HN 0.246 nan 8.270 nan 0.000 0.427 255 P HA 0.081 nan 4.420 nan 0.000 0.266 255 P C -1.145 176.191 177.300 0.060 0.000 1.195 255 P CA 0.020 63.179 63.100 0.098 0.000 0.768 255 P CB 0.681 32.422 31.700 0.069 0.000 0.838 256 V N 3.319 123.267 119.914 0.057 0.000 3.242 256 V HA 0.438 4.557 4.120 -0.000 0.000 0.298 256 V C -1.876 174.158 176.094 -0.100 0.000 1.352 256 V CA -0.847 61.423 62.300 -0.051 0.000 1.052 256 V CB 2.098 33.856 31.823 -0.109 0.000 1.101 256 V HN 0.369 nan 8.190 nan 0.000 0.446 257 Y N 3.571 123.618 120.300 -0.421 0.000 2.342 257 Y HA 0.819 5.369 4.550 -0.000 0.000 0.334 257 Y C -1.390 174.033 175.900 -0.794 0.000 1.067 257 Y CA -1.304 56.546 58.100 -0.417 0.000 1.128 257 Y CB 1.519 39.840 38.460 -0.232 0.000 1.200 257 Y HN 0.477 nan 8.280 nan 0.000 0.464 258 F N 6.761 126.200 119.950 -0.851 0.000 2.588 258 F HA 0.356 4.882 4.527 -0.000 0.000 0.318 258 F C -2.026 173.115 175.800 -1.098 0.000 1.155 258 F CA -2.369 55.003 58.000 -1.047 0.000 0.967 258 F CB 1.912 40.337 39.000 -0.959 0.000 1.236 258 F HN 0.326 nan 8.300 nan 0.000 0.455 259 P HA -0.127 nan 4.420 nan 0.000 0.222 259 P C 0.934 178.142 177.300 -0.153 0.000 1.147 259 P CA 1.284 64.202 63.100 -0.303 0.000 0.790 259 P CB -0.106 31.540 31.700 -0.092 0.000 0.780 260 F N -1.879 118.061 119.950 -0.016 0.000 2.732 260 F HA 0.303 4.830 4.527 -0.000 0.000 0.303 260 F C 0.511 176.369 175.800 0.096 0.000 1.110 260 F CA -0.978 57.008 58.000 -0.023 0.000 1.355 260 F CB -1.033 37.902 39.000 -0.107 0.000 1.081 260 F HN -0.258 nan 8.300 nan 0.000 0.565 261 V N -1.739 118.230 119.914 0.092 0.000 3.049 261 V HA 0.856 4.976 4.120 -0.000 0.000 0.309 261 V C -1.280 174.948 176.094 0.223 0.000 1.148 261 V CA -1.093 61.316 62.300 0.182 0.000 0.990 261 V CB 2.118 34.042 31.823 0.167 0.000 1.039 261 V HN 0.067 nan 8.190 nan 0.000 0.430 262 E N 2.601 122.906 120.200 0.176 0.000 2.539 262 E HA 0.574 4.924 4.350 -0.000 0.000 0.332 262 E C -3.083 173.578 176.600 0.102 0.000 0.910 262 E CA -0.802 55.684 56.400 0.144 0.000 0.785 262 E CB 1.946 31.710 29.700 0.107 0.000 1.406 262 E HN 0.761 nan 8.360 nan 0.000 0.391 263 P HA 0.320 nan 4.420 nan 0.000 0.268 263 P C -0.333 177.079 177.300 0.188 0.000 1.208 263 P CA -0.112 63.072 63.100 0.139 0.000 0.777 263 P CB 0.853 32.622 31.700 0.116 0.000 0.875 264 G N -0.205 108.717 108.800 0.203 0.000 2.454 264 G HA2 0.718 4.678 3.960 -0.000 0.000 0.329 264 G HA3 0.718 4.678 3.960 -0.000 0.000 0.329 264 G C -1.573 173.493 174.900 0.276 0.000 1.177 264 G CA -0.470 44.789 45.100 0.265 0.000 0.951 264 G HN 0.655 nan 8.290 nan 0.000 0.485 265 A N 0.579 123.630 122.820 0.385 0.000 2.608 265 A HA 0.735 5.055 4.320 -0.000 0.000 0.292 265 A C -0.877 176.956 177.584 0.414 0.000 1.066 265 A CA -0.729 51.533 52.037 0.374 0.000 0.676 265 A CB 1.520 20.808 19.000 0.480 0.000 1.277 265 A HN 1.076 nan 8.150 nan 0.000 0.413 266 Q N 0.241 120.193 119.800 0.253 0.000 2.342 266 Q HA 0.842 5.182 4.340 -0.000 0.000 0.267 266 Q C -1.114 174.891 176.000 0.008 0.000 1.038 266 Q CA -0.711 55.155 55.803 0.106 0.000 0.832 266 Q CB 1.897 30.642 28.738 0.011 0.000 1.323 266 Q HN 1.137 nan 8.270 nan 0.000 0.448 267 F N -0.740 119.107 119.950 -0.172 0.000 2.551 267 F HA 0.947 5.474 4.527 -0.001 0.000 0.316 267 F C -1.298 174.395 175.800 -0.178 0.000 1.089 267 F CA -1.169 56.568 58.000 -0.437 0.000 0.915 267 F CB 1.672 40.086 39.000 -0.977 0.000 1.186 267 F HN 0.753 nan 8.300 nan 0.000 0.456 268 A N 2.055 124.911 122.820 0.060 0.000 2.401 268 A HA 0.860 5.180 4.320 -0.000 0.000 0.310 268 A C -1.066 176.809 177.584 0.486 0.000 1.075 268 A CA -0.581 51.591 52.037 0.226 0.000 0.746 268 A CB 1.686 20.837 19.000 0.251 0.000 1.277 268 A HN 1.664 nan 8.150 nan 0.000 0.425 269 V N -1.118 119.051 119.914 0.425 0.000 2.555 269 V HA 0.635 4.754 4.120 -0.000 0.000 0.302 269 V C -0.240 175.897 176.094 0.071 0.000 1.038 269 V CA -0.940 61.564 62.300 0.339 0.000 0.887 269 V CB 1.544 33.539 31.823 0.286 0.000 0.991 269 V HN 0.978 nan 8.190 nan 0.000 0.434 270 W N 5.970 127.034 121.300 -0.393 0.000 2.304 270 W HA 0.351 5.011 4.660 -0.000 0.000 0.313 270 W C -1.302 174.929 176.519 -0.480 0.000 1.323 270 W CA -0.346 56.520 57.345 -0.800 0.000 1.223 270 W CB 1.474 30.336 29.460 -0.996 0.000 1.237 270 W HN 0.949 nan 8.180 nan 0.000 0.535 271 W N 11.789 132.110 121.300 -1.631 0.000 2.347 271 W HA 0.275 4.935 4.660 -0.000 0.000 0.321 271 W C -1.565 174.153 176.519 -1.335 0.000 0.971 271 W CA -3.241 53.241 57.345 -1.438 0.000 1.508 271 W CB 0.255 28.929 29.460 -1.310 0.000 1.299 271 W HN 0.241 nan 8.180 nan 0.000 0.399 272 P HA -0.304 nan 4.420 nan 0.000 0.217 272 P C 0.823 177.761 177.300 -0.604 0.000 1.151 272 P CA 2.165 64.997 63.100 -0.447 0.000 0.849 272 P CB 0.584 32.258 31.700 -0.043 0.000 0.787 273 E N 0.090 119.786 120.200 -0.840 0.000 2.015 273 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 273 E C 2.426 178.290 176.600 -1.226 0.000 0.991 273 E CA 1.709 57.621 56.400 -0.814 0.000 0.802 273 E CB -1.543 27.866 29.700 -0.485 0.000 0.759 273 E HN 0.289 nan 8.360 nan 0.000 0.447 274 G N -0.451 106.812 108.800 -2.561 0.000 2.776 274 G HA2 0.095 4.054 3.960 -0.000 0.000 0.209 274 G HA3 0.095 4.054 3.960 -0.000 0.000 0.209 274 G C 0.877 175.118 174.900 -1.099 0.000 1.145 274 G CA 0.276 44.104 45.100 -2.119 0.000 0.791 274 G HN 0.455 nan 8.290 nan 0.000 0.530 275 G N 0.565 108.725 108.800 -1.066 0.000 2.386 275 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.295 275 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.295 275 G C 0.149 174.625 174.900 -0.706 0.000 0.979 275 G CA 0.984 45.666 45.100 -0.696 0.000 1.193 275 G HN 1.103 nan 8.290 nan 0.000 0.508 276 K N -1.777 117.847 120.400 -1.293 0.000 2.625 276 K HA 0.449 4.769 4.320 -0.000 0.000 0.284 276 K C -1.048 175.178 176.600 -0.623 0.000 0.984 276 K CA -1.523 54.392 56.287 -0.620 0.000 0.865 276 K CB 0.926 33.331 32.500 -0.158 0.000 1.468 276 K HN 0.054 nan 8.250 nan 0.000 0.407 277 W N 2.348 123.668 121.300 0.033 0.000 2.322 277 W HA 0.393 5.053 4.660 -0.000 0.000 0.307 277 W C -0.334 176.189 176.519 0.006 0.000 1.220 277 W CA -0.510 56.903 57.345 0.114 0.000 1.210 277 W CB 0.845 30.435 29.460 0.217 0.000 1.223 277 W HN 0.232 nan 8.180 nan 0.000 0.511 278 L N 4.544 125.871 121.223 0.173 0.000 2.265 278 L HA 0.256 4.596 4.340 -0.000 0.000 0.289 278 L C 0.350 177.269 176.870 0.081 0.000 1.033 278 L CA -0.985 53.892 54.840 0.063 0.000 0.814 278 L CB 0.803 42.821 42.059 -0.068 0.000 1.203 278 L HN 0.251 nan 8.230 nan 0.000 0.423 279 E N 4.541 124.757 120.200 0.028 0.000 2.081 279 E HA 0.064 4.413 4.350 -0.000 0.000 0.270 279 E C 0.693 177.214 176.600 -0.131 0.000 1.180 279 E CA 0.141 56.509 56.400 -0.053 0.000 0.926 279 E CB 1.197 30.863 29.700 -0.057 0.000 1.035 279 E HN 0.622 nan 8.360 nan 0.000 0.418 280 L N 1.213 122.298 121.223 -0.230 0.000 2.127 280 L HA 0.120 4.460 4.340 -0.000 0.000 0.203 280 L C 1.210 177.813 176.870 -0.445 0.000 1.080 280 L CA 0.922 55.605 54.840 -0.263 0.000 0.768 280 L CB 0.197 42.221 42.059 -0.057 0.000 0.924 280 L HN 0.554 nan 8.230 nan 0.000 0.444 281 G N -1.951 106.232 108.800 -1.028 0.000 2.428 281 G HA2 0.444 4.404 3.960 -0.000 0.000 0.304 281 G HA3 0.444 4.404 3.960 -0.000 0.000 0.304 281 G C -1.377 173.147 174.900 -0.627 0.000 1.303 281 G CA -0.070 44.628 45.100 -0.669 0.000 0.825 281 G HN 0.129 nan 8.290 nan 0.000 0.484 282 G N -1.621 107.186 108.800 0.011 0.000 2.597 282 G HA2 1.067 5.027 3.960 -0.000 0.000 0.317 282 G HA3 1.067 5.027 3.960 -0.000 0.000 0.317 282 G C -0.217 174.951 174.900 0.447 0.000 1.230 282 G CA 0.323 45.601 45.100 0.298 0.000 0.996 282 G HN 2.063 nan 8.290 nan 0.000 0.490 283 A N -2.004 121.095 122.820 0.465 0.000 2.410 283 A HA 0.994 5.314 4.320 -0.000 0.000 0.300 283 A C -0.129 177.703 177.584 0.413 0.000 1.077 283 A CA 0.394 52.710 52.037 0.466 0.000 0.610 283 A CB 0.882 20.263 19.000 0.635 0.000 1.371 283 A HN 2.621 nan 8.150 nan 0.000 0.510 284 G N -1.536 107.486 108.800 0.370 0.000 2.356 284 G HA2 0.582 4.542 3.960 -0.000 0.000 0.288 284 G HA3 0.582 4.542 3.960 -0.000 0.000 0.288 284 G C -1.401 173.673 174.900 0.290 0.000 1.302 284 G CA -0.473 44.809 45.100 0.304 0.000 0.887 284 G HN 1.037 nan 8.290 nan 0.000 0.521 285 M N 1.258 120.999 119.600 0.235 0.000 2.146 285 M HA 0.375 4.855 4.480 -0.000 0.000 0.357 285 M C 0.808 177.209 176.300 0.168 0.000 1.261 285 M CA -0.817 54.621 55.300 0.230 0.000 1.106 285 M CB 0.796 33.512 32.600 0.193 0.000 1.612 285 M HN 0.370 nan 8.290 nan 0.000 0.470 286 V N 4.407 124.392 119.914 0.119 0.000 2.678 286 V HA -0.148 3.972 4.120 -0.000 0.000 0.304 286 V C 1.097 177.142 176.094 -0.082 0.000 1.086 286 V CA 0.468 62.714 62.300 -0.091 0.000 1.246 286 V CB -0.740 30.791 31.823 -0.486 0.000 0.861 286 V HN 0.672 nan 8.190 nan 0.000 0.491 287 H N 8.118 127.123 119.070 -0.109 0.000 2.848 287 H HA 0.084 4.640 4.556 -0.000 0.000 0.341 287 H C -1.608 173.701 175.328 -0.031 0.000 1.060 287 H CA -1.605 54.434 56.048 -0.014 0.000 1.444 287 H CB 1.621 31.405 29.762 0.036 0.000 1.446 287 H HN 0.380 nan 8.280 nan 0.000 0.583 288 P HA -0.171 nan 4.420 nan 0.000 0.216 288 P C 1.165 178.660 177.300 0.325 0.000 1.154 288 P CA 1.967 65.181 63.100 0.190 0.000 0.865 288 P CB 0.244 31.969 31.700 0.042 0.000 0.789 289 K N -0.834 119.897 120.400 0.552 0.000 2.280 289 K HA -0.056 4.263 4.320 -0.000 0.000 0.202 289 K C 1.790 178.483 176.600 0.154 0.000 1.047 289 K CA 0.851 57.320 56.287 0.302 0.000 0.942 289 K CB -0.472 32.140 32.500 0.186 0.000 0.739 289 K HN 0.076 nan 8.250 nan 0.000 0.457 290 V N 0.488 120.455 119.914 0.089 0.000 2.407 290 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 290 V C 1.821 177.886 176.094 -0.049 0.000 1.041 290 V CA 1.483 63.736 62.300 -0.079 0.000 1.040 290 V CB -0.450 31.235 31.823 -0.229 0.000 0.671 290 V HN 0.129 nan 8.190 nan 0.000 0.455 291 F N 0.714 120.703 119.950 0.065 0.000 2.171 291 F HA -0.169 4.357 4.527 -0.000 0.000 0.300 291 F C 2.573 178.426 175.800 0.089 0.000 1.090 291 F CA 1.326 59.352 58.000 0.043 0.000 1.293 291 F CB -0.887 38.179 39.000 0.109 0.000 1.013 291 F HN 0.184 nan 8.300 nan 0.000 0.486 292 Q N -0.280 119.694 119.800 0.291 0.000 2.084 292 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 292 Q C 2.541 178.654 176.000 0.188 0.000 0.978 292 Q CA 1.533 57.468 55.803 0.220 0.000 0.844 292 Q CB -0.491 28.361 28.738 0.190 0.000 0.898 292 Q HN 0.409 nan 8.270 nan 0.000 0.426 293 A N 0.300 123.211 122.820 0.152 0.000 1.902 293 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 293 A C 2.334 180.042 177.584 0.206 0.000 1.181 293 A CA 1.401 53.531 52.037 0.154 0.000 0.623 293 A CB -0.762 18.267 19.000 0.047 0.000 0.818 293 A HN 0.215 nan 8.150 nan 0.000 0.443 294 V N 0.635 120.641 119.914 0.154 0.000 2.255 294 V HA -0.251 3.868 4.120 -0.000 0.000 0.247 294 V C 2.089 178.335 176.094 0.254 0.000 1.051 294 V CA 2.372 64.771 62.300 0.164 0.000 1.018 294 V CB -0.760 31.064 31.823 0.000 0.000 0.641 294 V HN 0.496 nan 8.190 nan 0.000 0.445 295 D N -0.256 120.298 120.400 0.257 0.000 2.310 295 D HA -0.018 4.622 4.640 -0.000 0.000 0.212 295 D C 2.049 178.469 176.300 0.200 0.000 0.965 295 D CA 1.275 55.425 54.000 0.249 0.000 0.879 295 D CB 0.020 40.963 40.800 0.239 0.000 0.921 295 D HN 0.461 nan 8.370 nan 0.000 0.510 296 A N -0.192 122.753 122.820 0.209 0.000 1.898 296 A HA -0.151 4.168 4.320 -0.000 0.000 0.214 296 A C 2.094 179.785 177.584 0.177 0.000 1.183 296 A CA 0.645 52.784 52.037 0.170 0.000 0.622 296 A CB -0.869 18.235 19.000 0.174 0.000 0.824 296 A HN 0.269 nan 8.150 nan 0.000 0.444 297 Y N 0.629 121.003 120.300 0.124 0.000 2.274 297 Y HA -0.164 4.385 4.550 -0.000 0.000 0.290 297 Y C 2.514 178.465 175.900 0.085 0.000 1.145 297 Y CA 1.762 59.922 58.100 0.099 0.000 1.203 297 Y CB -0.104 38.471 38.460 0.191 0.000 0.984 297 Y HN 0.241 nan 8.280 nan 0.000 0.533 298 R N 0.023 120.665 120.500 0.237 0.000 2.066 298 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 298 R C 2.152 178.475 176.300 0.039 0.000 1.131 298 R CA 1.827 58.015 56.100 0.146 0.000 0.955 298 R CB -0.291 30.119 30.300 0.184 0.000 0.851 298 R HN 0.447 nan 8.270 nan 0.000 0.432 299 E N 0.259 120.486 120.200 0.046 0.000 2.077 299 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 299 E C 1.998 178.572 176.600 -0.044 0.000 0.989 299 E CA 0.798 57.203 56.400 0.010 0.000 0.800 299 E CB -0.061 29.657 29.700 0.031 0.000 0.746 299 E HN 0.168 nan 8.360 nan 0.000 0.452 300 R N 0.360 120.808 120.500 -0.088 0.000 2.293 300 R HA -0.107 4.233 4.340 -0.000 0.000 0.219 300 R C 1.196 177.370 176.300 -0.210 0.000 1.091 300 R CA 0.622 56.625 56.100 -0.161 0.000 1.004 300 R CB 0.156 30.315 30.300 -0.235 0.000 0.865 300 R HN 0.058 nan 8.270 nan 0.000 0.469 301 L N -1.126 119.983 121.223 -0.190 0.000 2.766 301 L HA 0.379 4.719 4.340 -0.000 0.000 0.242 301 L C 1.123 177.945 176.870 -0.081 0.000 1.136 301 L CA 1.044 55.787 54.840 -0.161 0.000 0.933 301 L CB 1.108 43.067 42.059 -0.166 0.000 1.241 301 L HN 0.368 nan 8.230 nan 0.000 0.522 302 G N -0.753 108.012 108.800 -0.058 0.000 2.195 302 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.246 302 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.246 302 G C 0.437 175.327 174.900 -0.017 0.000 0.984 302 G CA 0.189 45.268 45.100 -0.035 0.000 0.633 302 G HN 0.197 nan 8.290 nan 0.000 0.525 303 L N 2.247 123.467 121.223 -0.006 0.000 2.418 303 L HA 0.421 4.761 4.340 -0.000 0.000 0.265 303 L C -1.357 175.528 176.870 0.025 0.000 1.143 303 L CA -1.753 53.094 54.840 0.012 0.000 0.809 303 L CB 0.563 42.643 42.059 0.034 0.000 1.124 303 L HN 0.035 nan 8.230 nan 0.000 0.456 304 P HA 0.257 nan 4.420 nan 0.000 0.279 304 P C -2.644 174.684 177.300 0.047 0.000 1.252 304 P CA -1.818 61.296 63.100 0.024 0.000 0.811 304 P CB 0.324 32.027 31.700 0.005 0.000 1.035 305 P HA 0.070 nan 4.420 nan 0.000 0.268 305 P C -0.203 177.117 177.300 0.033 0.000 1.205 305 P CA 0.124 63.273 63.100 0.082 0.000 0.771 305 P CB 0.537 32.280 31.700 0.072 0.000 0.858 306 A N 1.955 124.800 122.820 0.042 0.000 2.600 306 A HA 0.214 4.534 4.320 -0.000 0.000 0.252 306 A C 0.156 177.432 177.584 -0.513 0.000 1.200 306 A CA -0.033 51.867 52.037 -0.228 0.000 0.981 306 A CB -0.038 18.773 19.000 -0.315 0.000 1.207 306 A HN 0.467 nan 8.150 nan 0.000 0.577 307 Y N -0.703 119.577 120.300 -0.033 0.000 2.713 307 Y HA 0.355 4.904 4.550 -0.000 0.000 0.269 307 Y C 1.601 177.361 175.900 -0.234 0.000 1.106 307 Y CA -0.424 57.564 58.100 -0.187 0.000 1.174 307 Y CB 0.173 38.557 38.460 -0.127 0.000 1.186 307 Y HN 0.276 nan 8.280 nan 0.000 0.555 308 R N 0.548 121.020 120.500 -0.045 0.000 2.062 308 R HA 0.074 4.414 4.340 -0.000 0.000 0.226 308 R C 1.656 177.907 176.300 -0.081 0.000 1.125 308 R CA 1.296 57.379 56.100 -0.029 0.000 0.966 308 R CB -0.258 30.040 30.300 -0.004 0.000 0.861 308 R HN 0.372 nan 8.270 nan 0.000 0.433 309 G N 0.449 109.181 108.800 -0.115 0.000 4.291 309 G HA2 0.395 4.355 3.960 -0.000 0.000 0.304 309 G HA3 0.395 4.355 3.960 -0.000 0.000 0.304 309 G C -0.838 173.974 174.900 -0.148 0.000 1.264 309 G CA -0.028 45.008 45.100 -0.107 0.000 1.039 309 G HN 0.163 nan 8.290 nan 0.000 0.578 310 V N -2.737 117.036 119.914 -0.234 0.000 3.160 310 V HA 0.969 5.089 4.120 -0.000 0.000 0.310 310 V C -0.175 175.737 176.094 -0.302 0.000 1.181 310 V CA -0.430 61.717 62.300 -0.254 0.000 1.047 310 V CB 1.521 33.161 31.823 -0.304 0.000 1.068 310 V HN 0.310 nan 8.190 nan 0.000 0.441 311 T N -1.772 112.696 114.554 -0.144 0.000 2.742 311 T HA 1.015 5.365 4.350 -0.000 0.000 0.282 311 T C 0.007 174.792 174.700 0.142 0.000 1.025 311 T CA -0.437 61.699 62.100 0.060 0.000 1.020 311 T CB 1.553 70.495 68.868 0.123 0.000 1.317 311 T HN 2.275 nan 8.240 nan 0.000 0.538 312 G N -0.124 108.848 108.800 0.286 0.000 2.466 312 G HA2 0.550 4.510 3.960 -0.000 0.000 0.291 312 G HA3 0.550 4.510 3.960 -0.000 0.000 0.291 312 G C -1.794 173.229 174.900 0.206 0.000 1.460 312 G CA -0.843 44.341 45.100 0.140 0.000 0.791 312 G HN 1.068 nan 8.290 nan 0.000 0.505 313 F N -0.807 119.210 119.950 0.111 0.000 2.579 313 F HA 0.971 5.498 4.527 -0.001 0.000 0.324 313 F C -0.056 175.784 175.800 0.068 0.000 1.058 313 F CA -1.566 56.510 58.000 0.126 0.000 0.944 313 F CB 1.923 41.032 39.000 0.181 0.000 1.245 313 F HN 1.055 nan 8.300 nan 0.000 0.477 314 A N 1.979 125.040 122.820 0.400 0.000 2.539 314 A HA 0.880 5.199 4.320 -0.000 0.000 0.296 314 A C -1.782 175.970 177.584 0.280 0.000 1.073 314 A CA -0.628 51.492 52.037 0.139 0.000 0.700 314 A CB 1.381 20.394 19.000 0.022 0.000 1.296 314 A HN 1.250 nan 8.150 nan 0.000 0.405 315 F N -0.872 119.210 119.950 0.220 0.000 2.662 315 F HA 0.923 5.449 4.527 -0.001 0.000 0.312 315 F C -0.041 175.841 175.800 0.137 0.000 1.113 315 F CA -1.169 56.969 58.000 0.231 0.000 0.951 315 F CB 1.369 40.527 39.000 0.263 0.000 1.344 315 F HN 1.009 nan 8.300 nan 0.000 0.462 316 G N 1.415 110.536 108.800 0.535 0.000 2.741 316 G HA2 0.670 4.630 3.960 -0.000 0.000 0.293 316 G HA3 0.670 4.630 3.960 -0.000 0.000 0.293 316 G C -2.373 172.726 174.900 0.331 0.000 1.457 316 G CA -0.920 44.379 45.100 0.331 0.000 1.098 316 G HN 1.109 nan 8.290 nan 0.000 0.536 317 L N 0.550 121.949 121.223 0.293 0.000 2.431 317 L HA 0.937 5.277 4.340 -0.000 0.000 0.266 317 L C 0.308 177.270 176.870 0.152 0.000 0.978 317 L CA -1.283 53.677 54.840 0.199 0.000 0.822 317 L CB 1.686 43.891 42.059 0.243 0.000 1.310 317 L HN 0.635 nan 8.230 nan 0.000 0.409 318 G N 1.423 110.289 108.800 0.109 0.000 2.378 318 G HA2 0.443 4.403 3.960 -0.000 0.000 0.255 318 G HA3 0.443 4.403 3.960 -0.000 0.000 0.255 318 G C 0.598 175.536 174.900 0.064 0.000 1.270 318 G CA -0.238 44.931 45.100 0.116 0.000 0.876 318 G HN 0.639 nan 8.290 nan 0.000 0.521 319 V N 2.596 122.554 119.914 0.073 0.000 2.331 319 V HA -0.073 4.046 4.120 -0.000 0.000 0.242 319 V C 2.641 178.675 176.094 -0.101 0.000 1.034 319 V CA 1.791 64.079 62.300 -0.020 0.000 1.027 319 V CB -0.626 31.171 31.823 -0.043 0.000 0.667 319 V HN 0.678 nan 8.190 nan 0.000 0.457 320 E N 0.357 120.490 120.200 -0.112 0.000 2.086 320 E HA -0.267 4.083 4.350 -0.000 0.000 0.200 320 E C 2.303 178.894 176.600 -0.015 0.000 1.012 320 E CA 1.752 58.049 56.400 -0.172 0.000 0.812 320 E CB -0.399 29.270 29.700 -0.052 0.000 0.743 320 E HN 0.435 nan 8.360 nan 0.000 0.453 321 R N 0.056 120.535 120.500 -0.035 0.000 2.091 321 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 321 R C 2.176 178.435 176.300 -0.068 0.000 1.136 321 R CA 1.159 57.230 56.100 -0.048 0.000 0.959 321 R CB -0.278 29.974 30.300 -0.079 0.000 0.856 321 R HN 0.204 nan 8.270 nan 0.000 0.437 322 L N 0.329 121.500 121.223 -0.086 0.000 2.044 322 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 322 L C 2.340 179.085 176.870 -0.209 0.000 1.075 322 L CA 1.985 56.744 54.840 -0.134 0.000 0.747 322 L CB -1.192 40.800 42.059 -0.113 0.000 0.903 322 L HN 0.354 nan 8.230 nan 0.000 0.435 323 A N -0.237 122.473 122.820 -0.182 0.000 1.883 323 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 323 A C 2.266 179.810 177.584 -0.066 0.000 1.186 323 A CA 2.053 53.955 52.037 -0.225 0.000 0.624 323 A CB -0.432 18.537 19.000 -0.051 0.000 0.822 323 A HN 0.446 nan 8.150 nan 0.000 0.444 324 M N -1.201 118.479 119.600 0.133 0.000 2.065 324 M HA -0.159 4.321 4.480 -0.000 0.000 0.259 324 M C 2.312 178.619 176.300 0.012 0.000 1.071 324 M CA 2.090 57.495 55.300 0.175 0.000 1.109 324 M CB -0.484 32.211 32.600 0.158 0.000 1.313 324 M HN 0.514 nan 8.290 nan 0.000 0.408 325 L N -0.180 120.969 121.223 -0.123 0.000 2.127 325 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 325 L C 2.536 179.223 176.870 -0.305 0.000 1.089 325 L CA 1.601 56.274 54.840 -0.279 0.000 0.757 325 L CB -0.264 41.519 42.059 -0.459 0.000 0.899 325 L HN 0.197 nan 8.230 nan 0.000 0.434 326 R N -1.973 118.332 120.500 -0.324 0.000 2.200 326 R HA -0.078 4.262 4.340 -0.000 0.000 0.208 326 R C 0.961 177.132 176.300 -0.215 0.000 1.033 326 R CA 0.879 56.754 56.100 -0.375 0.000 1.000 326 R CB 0.103 30.031 30.300 -0.620 0.000 0.906 326 R HN 0.430 nan 8.270 nan 0.000 0.462 327 Y N -1.240 119.122 120.300 0.103 0.000 2.481 327 Y HA 0.372 4.922 4.550 0.000 0.000 0.247 327 Y C 0.939 176.943 175.900 0.172 0.000 1.151 327 Y CA -0.301 57.911 58.100 0.187 0.000 1.238 327 Y CB 0.814 39.498 38.460 0.373 0.000 1.179 327 Y HN 0.163 nan 8.280 nan 0.000 0.524 328 G N 1.702 110.645 108.800 0.238 0.000 2.298 328 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.287 328 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.287 328 G C -0.190 174.853 174.900 0.238 0.000 1.075 328 G CA 0.007 45.222 45.100 0.192 0.000 0.960 328 G HN 0.341 nan 8.290 nan 0.000 0.502 329 I N 1.139 121.877 120.570 0.280 0.000 2.304 329 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 329 I C -0.169 176.046 176.117 0.163 0.000 1.018 329 I CA -2.299 59.189 61.300 0.314 0.000 1.260 329 I CB 1.594 39.808 38.000 0.356 0.000 1.390 329 I HN 0.040 nan 8.210 nan 0.000 0.475 330 P HA -0.059 nan 4.420 nan 0.000 0.220 330 P C 0.037 177.250 177.300 -0.144 0.000 1.152 330 P CA 1.033 64.150 63.100 0.029 0.000 0.812 330 P CB 0.377 32.126 31.700 0.082 0.000 0.792 331 D N -0.311 119.832 120.400 -0.427 0.000 2.471 331 D HA 0.133 4.772 4.640 -0.000 0.000 0.245 331 D C 1.037 176.963 176.300 -0.623 0.000 1.116 331 D CA -0.657 52.943 54.000 -0.667 0.000 0.853 331 D CB 0.481 40.580 40.800 -1.168 0.000 1.123 331 D HN -0.287 nan 8.370 nan 0.000 0.540 332 I N 3.704 124.126 120.570 -0.248 0.000 2.502 332 I HA -0.211 3.959 4.170 -0.000 0.000 0.258 332 I C 1.535 177.650 176.117 -0.003 0.000 1.172 332 I CA 1.231 62.530 61.300 -0.001 0.000 1.430 332 I CB -0.009 38.054 38.000 0.105 0.000 1.086 332 I HN 0.480 nan 8.210 nan 0.000 0.440 333 R N -0.961 119.425 120.500 -0.189 0.000 2.235 333 R HA -0.159 4.181 4.340 -0.000 0.000 0.213 333 R C 1.926 178.173 176.300 -0.088 0.000 1.059 333 R CA 0.759 56.810 56.100 -0.082 0.000 0.997 333 R CB -0.176 30.055 30.300 -0.116 0.000 0.884 333 R HN 0.331 nan 8.270 nan 0.000 0.462 334 Y N -0.467 119.578 120.300 -0.425 0.000 2.293 334 Y HA -0.135 4.415 4.550 0.000 0.000 0.291 334 Y C 1.752 177.348 175.900 -0.507 0.000 1.137 334 Y CA 0.313 57.925 58.100 -0.814 0.000 1.202 334 Y CB -0.625 36.711 38.460 -1.874 0.000 0.990 334 Y HN -0.075 nan 8.280 nan 0.000 0.537 335 F N -1.299 118.714 119.950 0.105 0.000 2.065 335 F HA -0.245 4.282 4.527 -0.001 0.000 0.298 335 F C 1.849 177.732 175.800 0.137 0.000 1.112 335 F CA 1.420 59.551 58.000 0.220 0.000 1.212 335 F CB -1.244 37.832 39.000 0.128 0.000 0.975 335 F HN -0.062 nan 8.300 nan 0.000 0.476 336 F N -0.295 119.894 119.950 0.398 0.000 2.693 336 F HA 0.274 4.801 4.527 -0.001 0.000 0.303 336 F C 2.130 178.040 175.800 0.183 0.000 1.097 336 F CA 0.144 58.304 58.000 0.266 0.000 1.330 336 F CB -0.752 38.365 39.000 0.196 0.000 1.067 336 F HN -0.077 nan 8.300 nan 0.000 0.565 337 G N -0.318 108.647 108.800 0.275 0.000 2.422 337 G HA2 0.111 4.071 3.960 -0.000 0.000 0.218 337 G HA3 0.111 4.071 3.960 -0.000 0.000 0.218 337 G C 1.810 176.812 174.900 0.171 0.000 1.140 337 G CA 0.687 45.894 45.100 0.179 0.000 0.775 337 G HN 0.544 nan 8.290 nan 0.000 0.545 338 G N -0.603 108.322 108.800 0.207 0.000 2.184 338 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.264 338 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.264 338 G C 0.537 175.524 174.900 0.145 0.000 0.975 338 G CA 0.486 45.695 45.100 0.181 0.000 0.642 338 G HN 0.745 nan 8.290 nan 0.000 0.536 339 R N 0.757 121.340 120.500 0.138 0.000 2.351 339 R HA 0.440 4.779 4.340 -0.000 0.000 0.318 339 R C 1.982 178.361 176.300 0.132 0.000 1.055 339 R CA -0.418 55.743 56.100 0.103 0.000 0.968 339 R CB -0.037 30.287 30.300 0.041 0.000 0.974 339 R HN 0.306 nan 8.270 nan 0.000 0.439 340 L N 3.896 125.170 121.223 0.084 0.000 2.043 340 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 340 L C 2.099 178.995 176.870 0.043 0.000 1.075 340 L CA 1.383 56.260 54.840 0.061 0.000 0.752 340 L CB -0.458 41.627 42.059 0.044 0.000 0.891 340 L HN 0.574 nan 8.230 nan 0.000 0.432 341 K N -0.255 120.166 120.400 0.035 0.000 2.160 341 K HA -0.226 4.093 4.320 -0.000 0.000 0.206 341 K C 1.749 178.358 176.600 0.015 0.000 1.047 341 K CA 1.570 57.859 56.287 0.005 0.000 0.930 341 K CB -0.336 32.159 32.500 -0.008 0.000 0.720 341 K HN 0.198 nan 8.250 nan 0.000 0.450 342 F N 0.060 119.942 119.950 -0.113 0.000 2.104 342 F HA 0.054 4.581 4.527 -0.001 0.000 0.288 342 F C 1.529 177.357 175.800 0.047 0.000 1.107 342 F CA 0.990 58.925 58.000 -0.110 0.000 1.208 342 F CB -0.467 38.416 39.000 -0.194 0.000 1.033 342 F HN -0.129 nan 8.300 nan 0.000 0.478 343 L N 0.418 121.607 121.223 -0.057 0.000 1.990 343 L HA -0.270 4.069 4.340 -0.000 0.000 0.213 343 L C 2.370 179.207 176.870 -0.055 0.000 1.072 343 L CA 2.058 56.825 54.840 -0.122 0.000 0.755 343 L CB -1.081 40.969 42.059 -0.015 0.000 0.889 343 L HN 0.220 nan 8.230 nan 0.000 0.432 344 E N -0.139 120.023 120.200 -0.063 0.000 2.233 344 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 344 E C 2.086 178.578 176.600 -0.180 0.000 1.004 344 E CA 1.126 57.476 56.400 -0.083 0.000 0.819 344 E CB -0.113 29.551 29.700 -0.060 0.000 0.738 344 E HN 0.555 nan 8.360 nan 0.000 0.478 345 Q N -0.873 118.728 119.800 -0.331 0.000 2.541 345 Q HA -0.105 4.235 4.340 -0.000 0.000 0.215 345 Q C 0.404 175.847 176.000 -0.928 0.000 0.977 345 Q CA 0.589 56.016 55.803 -0.627 0.000 0.934 345 Q CB 0.148 28.393 28.738 -0.822 0.000 0.988 345 Q HN 0.336 nan 8.270 nan 0.000 0.521 346 F N -0.968 118.784 119.950 -0.331 0.000 2.698 346 F HA 0.244 4.771 4.527 -0.001 0.000 0.304 346 F C 1.407 177.067 175.800 -0.234 0.000 1.108 346 F CA -0.371 57.425 58.000 -0.341 0.000 1.263 346 F CB 0.456 39.172 39.000 -0.473 0.000 1.013 346 F HN -0.152 nan 8.300 nan 0.000 0.532 347 K N 0.601 120.951 120.400 -0.083 0.000 2.057 347 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 347 K C 2.404 178.970 176.600 -0.057 0.000 1.050 347 K CA 1.257 57.512 56.287 -0.054 0.000 0.935 347 K CB -0.531 31.937 32.500 -0.054 0.000 0.715 347 K HN 0.431 nan 8.250 nan 0.000 0.439 348 G N 1.850 110.598 108.800 -0.086 0.000 2.511 348 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.216 348 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.216 348 G C 0.502 175.371 174.900 -0.052 0.000 1.218 348 G CA 0.464 45.523 45.100 -0.069 0.000 0.788 348 G HN 0.130 nan 8.290 nan 0.000 0.560 349 V N 4.041 123.917 119.914 -0.064 0.000 2.899 349 V HA -0.105 4.015 4.120 -0.000 0.000 0.293 349 V C 1.002 177.087 176.094 -0.015 0.000 1.114 349 V CA -0.235 62.044 62.300 -0.035 0.000 1.270 349 V CB -1.327 30.457 31.823 -0.065 0.000 0.814 349 V HN 0.351 nan 8.190 nan 0.000 0.457 350 L N 0.000 121.224 121.223 0.001 0.000 2.949 350 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 350 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 350 L CB 0.000 42.063 42.059 0.007 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502