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 3iyu_1_J DATA FIRST_RESID 52 DATA SEQUENCE NYGINLPITG SMDTAYANST QEETFLTSTL cLYYPTEAAT EINDNSWKDT DATA SEQUENCE LSQLFLTKGW PTGSVYFKEY TDIASFSVDP QLYcDYNVVL MKYDATLQLD DATA SEQUENCE MSELADLILN EWLcNPMDIT LYYYQQTDEA NKWISMGSSc TIKVcPLNTQ DATA SEQUENCE TLGIGcLTTD TATFEEVATA EKLVITDVVD GVNHKLDVTT ATcTIRNcKK DATA SEQUENCE LGPRENVAVI QVGGSDVLDI TADPTTAPQT ERMMRINWKK WWQVFYTVVD DATA SEQUENCE YVNQIIQAMS KRSRSLNSAA FYYR 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 52 N HA 0.000 nan 4.740 nan 0.000 0.220 52 N C 0.000 175.193 175.510 -0.529 0.000 1.280 52 N CA 0.000 52.732 53.050 -0.531 0.000 0.885 52 N CB 0.000 38.357 38.487 -0.217 0.000 1.341 53 Y N -2.301 117.952 120.300 -0.078 0.000 2.730 53 Y HA 0.352 4.902 4.550 -0.000 0.000 0.298 53 Y C 1.407 177.216 175.900 -0.151 0.000 0.948 53 Y CA -0.500 57.573 58.100 -0.045 0.000 1.127 53 Y CB 0.200 38.689 38.460 0.049 0.000 1.437 53 Y HN 0.487 nan 8.280 nan 0.000 0.589 54 G N 1.356 109.893 108.800 -0.438 0.000 3.448 54 G HA2 0.536 4.496 3.960 -0.000 0.000 0.261 54 G HA3 0.536 4.496 3.960 -0.000 0.000 0.261 54 G C 0.001 174.639 174.900 -0.437 0.000 1.173 54 G CA 0.283 44.747 45.100 -1.060 0.000 0.835 54 G HN 0.244 nan 8.290 nan 0.000 0.534 55 I N -1.555 118.894 120.570 -0.202 0.000 3.467 55 I HA 0.299 4.469 4.170 -0.000 0.000 0.314 55 I C -1.082 174.971 176.117 -0.107 0.000 1.177 55 I CA -1.379 59.861 61.300 -0.099 0.000 0.943 55 I CB 2.018 39.945 38.000 -0.122 0.000 1.338 55 I HN -0.204 nan 8.210 nan 0.000 0.482 56 N N 2.214 120.847 118.700 -0.112 0.000 2.472 56 N HA 0.583 5.323 4.740 -0.000 0.000 0.277 56 N C -1.625 173.837 175.510 -0.080 0.000 1.081 56 N CA 0.027 53.005 53.050 -0.120 0.000 0.973 56 N CB 0.666 39.079 38.487 -0.122 0.000 1.105 56 N HN 0.406 nan 8.380 nan 0.000 0.470 57 L N 3.921 125.105 121.223 -0.065 0.000 2.436 57 L HA 0.561 4.901 4.340 -0.000 0.000 0.268 57 L C -2.182 174.664 176.870 -0.040 0.000 0.974 57 L CA -1.484 53.328 54.840 -0.047 0.000 0.826 57 L CB 2.240 44.274 42.059 -0.041 0.000 1.291 57 L HN 0.478 nan 8.230 nan 0.000 0.406 58 P HA 0.595 nan 4.420 nan 0.000 0.301 58 P C -0.930 176.355 177.300 -0.025 0.000 1.350 58 P CA -0.550 62.531 63.100 -0.031 0.000 0.941 58 P CB 2.163 33.844 31.700 -0.032 0.000 1.128 59 I N 0.772 121.328 120.570 -0.023 0.000 2.499 59 I HA 0.160 4.330 4.170 -0.000 0.000 0.296 59 I C 0.791 176.895 176.117 -0.021 0.000 0.992 59 I CA -0.469 60.819 61.300 -0.021 0.000 1.297 59 I CB 0.953 38.941 38.000 -0.020 0.000 1.410 59 I HN 0.294 nan 8.210 nan 0.000 0.507 60 T N 4.086 118.628 114.554 -0.021 0.000 2.933 60 T HA 0.020 4.370 4.350 -0.000 0.000 0.306 60 T C 1.076 175.761 174.700 -0.024 0.000 1.045 60 T CA 0.195 62.282 62.100 -0.021 0.000 1.143 60 T CB 0.660 69.516 68.868 -0.021 0.000 1.003 60 T HN 0.947 nan 8.240 nan 0.000 0.540 61 G N 1.697 110.484 108.800 -0.023 0.000 3.233 61 G HA2 0.186 4.146 3.960 -0.000 0.000 0.234 61 G HA3 0.186 4.146 3.960 -0.000 0.000 0.234 61 G C 0.608 175.491 174.900 -0.028 0.000 1.137 61 G CA -0.333 44.753 45.100 -0.024 0.000 0.763 61 G HN 0.798 nan 8.290 nan 0.000 0.549 62 S N -0.135 115.548 115.700 -0.029 0.000 2.549 62 S HA 0.268 4.738 4.470 -0.000 0.000 0.286 62 S C 0.352 174.925 174.600 -0.044 0.000 1.314 62 S CA -0.369 57.812 58.200 -0.031 0.000 1.062 62 S CB 1.251 64.434 63.200 -0.028 0.000 0.865 62 S HN 0.037 nan 8.310 nan 0.000 0.498 63 M N 3.234 122.809 119.600 -0.043 0.000 3.213 63 M HA 0.207 4.687 4.480 -0.000 0.000 0.275 63 M C 0.788 177.050 176.300 -0.063 0.000 1.424 63 M CA -0.336 54.929 55.300 -0.057 0.000 1.561 63 M CB -0.667 31.911 32.600 -0.037 0.000 1.109 63 M HN 0.846 nan 8.290 nan 0.000 0.552 64 D N 1.058 121.409 120.400 -0.082 0.000 2.219 64 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 64 D C 0.689 176.936 176.300 -0.088 0.000 0.970 64 D CA 1.626 55.582 54.000 -0.075 0.000 0.851 64 D CB 0.348 41.103 40.800 -0.075 0.000 0.943 64 D HN 0.707 nan 8.370 nan 0.000 0.488 65 T N -1.546 112.924 114.554 -0.139 0.000 4.358 65 T HA -0.233 4.117 4.350 -0.000 0.000 0.326 65 T C -0.161 174.410 174.700 -0.215 0.000 0.793 65 T CA 0.811 62.799 62.100 -0.186 0.000 1.973 65 T CB -1.876 66.948 68.868 -0.073 0.000 1.915 65 T HN 0.342 nan 8.240 nan 0.000 0.920 66 A N 1.850 124.526 122.820 -0.241 0.000 2.801 66 A HA 0.636 4.956 4.320 -0.000 0.000 0.344 66 A C -0.180 177.323 177.584 -0.136 0.000 1.322 66 A CA -0.563 51.393 52.037 -0.135 0.000 0.913 66 A CB 0.139 19.100 19.000 -0.064 0.000 1.140 66 A HN 0.573 nan 8.150 nan 0.000 0.487 67 Y N 0.954 121.255 120.300 0.001 0.000 2.721 67 Y HA 0.193 4.743 4.550 -0.000 0.000 0.329 67 Y C 1.183 177.083 175.900 0.000 0.000 1.211 67 Y CA 0.754 58.854 58.100 0.001 0.000 1.512 67 Y CB 0.615 39.076 38.460 0.002 0.000 1.249 67 Y HN 0.694 nan 8.280 nan 0.000 0.549 68 A N 4.709 127.606 122.820 0.127 0.000 2.347 68 A HA 0.249 4.569 4.320 -0.000 0.000 0.287 68 A C 0.023 177.652 177.584 0.076 0.000 1.199 68 A CA -1.011 51.070 52.037 0.073 0.000 0.851 68 A CB -0.482 18.542 19.000 0.039 0.000 1.118 68 A HN 0.788 nan 8.150 nan 0.000 0.525 69 N N 2.213 120.947 118.700 0.057 0.000 2.513 69 N HA 0.415 5.155 4.740 -0.000 0.000 0.274 69 N C 0.507 176.029 175.510 0.020 0.000 1.189 69 N CA 0.405 53.481 53.050 0.042 0.000 0.975 69 N CB 1.329 39.839 38.487 0.038 0.000 1.157 69 N HN 0.925 nan 8.380 nan 0.000 0.465 70 S N 0.808 116.513 115.700 0.009 0.000 4.157 70 S HA -0.328 4.142 4.470 -0.000 0.000 0.287 70 S C 0.735 175.315 174.600 -0.034 0.000 1.865 70 S CA 2.996 61.191 58.200 -0.010 0.000 4.248 70 S CB -2.040 61.154 63.200 -0.010 0.000 0.203 70 S HN 1.448 nan 8.310 nan 0.000 0.454 71 T N 0.390 114.915 114.554 -0.049 0.000 11.300 71 T HA -0.247 4.103 4.350 -0.000 0.000 0.372 71 T C 0.970 175.575 174.700 -0.158 0.000 1.758 71 T CA 1.730 63.789 62.100 -0.068 0.000 2.871 71 T CB -1.563 67.282 68.868 -0.039 0.000 2.366 71 T HN 0.806 nan 8.240 nan 0.000 0.677 72 Q N 0.872 120.538 119.800 -0.222 0.000 2.364 72 Q HA 0.048 4.388 4.340 -0.000 0.000 0.207 72 Q C 1.944 177.572 176.000 -0.620 0.000 0.970 72 Q CA 1.170 56.670 55.803 -0.506 0.000 0.888 72 Q CB -0.066 28.384 28.738 -0.480 0.000 0.951 72 Q HN 0.619 nan 8.270 nan 0.000 0.469 73 E N 0.563 120.616 120.200 -0.246 0.000 2.476 73 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 73 E C 0.627 177.173 176.600 -0.090 0.000 1.064 73 E CA 0.094 56.438 56.400 -0.093 0.000 0.866 73 E CB 0.380 30.077 29.700 -0.004 0.000 0.952 73 E HN 0.387 nan 8.360 nan 0.000 0.492 74 E N -1.240 118.871 120.200 -0.147 0.000 2.332 74 E HA 0.034 4.384 4.350 -0.000 0.000 0.202 74 E C 1.542 178.061 176.600 -0.136 0.000 0.877 74 E CA 0.382 56.725 56.400 -0.095 0.000 0.979 74 E CB 0.544 30.209 29.700 -0.058 0.000 0.969 74 E HN 0.050 nan 8.360 nan 0.000 0.495 75 T N 0.901 115.303 114.554 -0.253 0.000 2.904 75 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 75 T C 1.489 175.879 174.700 -0.518 0.000 1.059 75 T CA 0.773 62.686 62.100 -0.311 0.000 1.137 75 T CB -0.223 68.412 68.868 -0.388 0.000 0.879 75 T HN 0.108 nan 8.240 nan 0.000 0.467 76 F N 1.063 120.670 119.950 -0.572 0.000 2.102 76 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 76 F C 2.164 177.679 175.800 -0.476 0.000 1.105 76 F CA 0.622 58.142 58.000 -0.799 0.000 1.239 76 F CB -0.335 38.332 39.000 -0.555 0.000 0.991 76 F HN 0.079 nan 8.300 nan 0.000 0.474 77 L N -0.842 120.335 121.223 -0.075 0.000 2.044 77 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 77 L C 2.123 178.975 176.870 -0.030 0.000 1.075 77 L CA 1.492 56.305 54.840 -0.044 0.000 0.747 77 L CB -0.975 41.073 42.059 -0.019 0.000 0.903 77 L HN 0.059 nan 8.230 nan 0.000 0.435 78 T N -1.139 113.396 114.554 -0.031 0.000 3.044 78 T HA 0.050 4.400 4.350 -0.000 0.000 0.250 78 T C 0.829 175.572 174.700 0.073 0.000 1.081 78 T CA 0.318 62.431 62.100 0.021 0.000 1.040 78 T CB 0.092 68.974 68.868 0.022 0.000 0.962 78 T HN 0.376 nan 8.240 nan 0.000 0.506 79 S N 1.817 117.565 115.700 0.080 0.000 2.593 79 S HA 0.608 5.078 4.470 -0.000 0.000 0.297 79 S C -0.132 174.718 174.600 0.416 0.000 1.112 79 S CA -0.843 57.520 58.200 0.272 0.000 1.043 79 S CB 1.521 65.011 63.200 0.483 0.000 1.054 79 S HN 0.250 nan 8.310 nan 0.000 0.516 80 T N 0.356 115.195 114.554 0.474 0.000 2.867 80 T HA 0.644 4.994 4.350 -0.000 0.000 0.282 80 T C -0.681 174.297 174.700 0.462 0.000 1.000 80 T CA -0.794 61.586 62.100 0.466 0.000 1.042 80 T CB 1.002 70.063 68.868 0.322 0.000 0.973 80 T HN 0.612 nan 8.240 nan 0.000 0.465 81 L N 2.423 123.781 121.223 0.225 0.000 2.325 81 L HA 0.642 4.982 4.340 -0.000 0.000 0.281 81 L C -1.154 175.672 176.870 -0.074 0.000 1.004 81 L CA -0.748 54.037 54.840 -0.092 0.000 0.823 81 L CB 0.935 42.496 42.059 -0.829 0.000 1.236 81 L HN 0.972 nan 8.230 nan 0.000 0.415 82 c N 6.009 124.615 118.600 0.011 0.000 2.301 82 c HA 0.539 5.109 4.570 -0.000 0.000 0.323 82 c C -0.046 173.989 174.090 -0.093 0.000 1.265 82 c CA -1.014 55.281 56.329 -0.055 0.000 1.503 82 c CB 0.490 43.039 42.510 0.065 0.000 2.195 82 c HN 0.666 nan 8.230 nan 0.000 0.477 83 L N 4.210 125.282 121.223 -0.251 0.000 2.264 83 L HA 0.432 4.772 4.340 -0.000 0.000 0.289 83 L C -0.919 175.908 176.870 -0.071 0.000 1.044 83 L CA -0.302 54.520 54.840 -0.029 0.000 0.807 83 L CB 0.564 42.658 42.059 0.058 0.000 1.192 83 L HN 0.613 nan 8.230 nan 0.000 0.425 84 Y N 3.465 123.891 120.300 0.210 0.000 2.331 84 Y HA 0.481 5.031 4.550 -0.000 0.000 0.338 84 Y C -0.120 175.925 175.900 0.242 0.000 0.992 84 Y CA -0.688 57.494 58.100 0.138 0.000 1.121 84 Y CB 1.151 39.664 38.460 0.088 0.000 1.184 84 Y HN 0.391 nan 8.280 nan 0.000 0.469 85 Y N 1.897 122.342 120.300 0.241 0.000 2.638 85 Y HA 0.832 5.382 4.550 -0.000 0.000 0.339 85 Y C -3.294 172.165 175.900 -0.734 0.000 1.084 85 Y CA -3.644 54.435 58.100 -0.034 0.000 1.068 85 Y CB 1.141 39.620 38.460 0.032 0.000 1.294 85 Y HN 0.234 nan 8.280 nan 0.000 0.480 86 P HA 0.182 nan 4.420 nan 0.000 0.282 86 P C -0.033 177.028 177.300 -0.397 0.000 1.259 86 P CA -0.195 62.310 63.100 -0.992 0.000 0.826 86 P CB 2.144 33.538 31.700 -0.509 0.000 1.064 87 T N 0.862 115.248 114.554 -0.280 0.000 2.622 87 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 87 T C 1.608 176.202 174.700 -0.176 0.000 1.047 87 T CA 2.169 64.186 62.100 -0.138 0.000 1.159 87 T CB -0.817 68.008 68.868 -0.073 0.000 0.863 87 T HN 0.596 nan 8.240 nan 0.000 0.422 88 E N 2.032 122.154 120.200 -0.130 0.000 2.169 88 E HA -0.248 4.102 4.350 -0.000 0.000 0.202 88 E C 2.409 178.825 176.600 -0.308 0.000 1.016 88 E CA 1.289 57.639 56.400 -0.084 0.000 0.817 88 E CB -0.544 29.211 29.700 0.092 0.000 0.736 88 E HN 0.545 nan 8.360 nan 0.000 0.462 89 A N 1.986 124.374 122.820 -0.721 0.000 1.865 89 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 89 A C 2.566 179.469 177.584 -1.134 0.000 1.191 89 A CA 2.221 53.195 52.037 -1.771 0.000 0.623 89 A CB -0.939 16.851 19.000 -2.017 0.000 0.826 89 A HN 0.388 nan 8.150 nan 0.000 0.444 90 A N -1.290 121.025 122.820 -0.841 0.000 1.898 90 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 90 A C 2.281 179.495 177.584 -0.616 0.000 1.181 90 A CA 2.220 53.685 52.037 -0.954 0.000 0.620 90 A CB -1.321 17.399 19.000 -0.465 0.000 0.819 90 A HN 0.449 nan 8.150 nan 0.000 0.442 91 T N -0.302 114.044 114.554 -0.346 0.000 2.759 91 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 91 T C 1.782 176.381 174.700 -0.169 0.000 1.042 91 T CA 1.610 63.594 62.100 -0.193 0.000 1.140 91 T CB -0.246 68.565 68.868 -0.095 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.314 120.408 120.200 -0.176 0.000 2.268 92 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 92 E C 1.959 178.511 176.600 -0.080 0.000 0.995 92 E CA 0.556 56.931 56.400 -0.042 0.000 0.836 92 E CB -0.157 29.627 29.700 0.140 0.000 0.763 92 E HN 0.517 nan 8.360 nan 0.000 0.491 93 I N 0.638 121.016 120.570 -0.319 0.000 2.500 93 I HA -0.151 4.019 4.170 -0.000 0.000 0.252 93 I C 0.807 176.900 176.117 -0.039 0.000 1.142 93 I CA 0.382 61.488 61.300 -0.324 0.000 1.451 93 I CB -0.060 37.293 38.000 -1.078 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.410 120.033 118.700 -0.129 0.000 2.708 94 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 94 N C -0.523 175.011 175.510 0.041 0.000 1.097 94 N CA 0.756 53.789 53.050 -0.028 0.000 0.710 94 N CB -0.907 37.589 38.487 0.015 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.103 119.342 120.400 0.075 0.000 2.457 95 D HA 0.324 4.964 4.640 -0.000 0.000 0.240 95 D C 0.482 176.897 176.300 0.191 0.000 1.041 95 D CA -0.516 53.578 54.000 0.157 0.000 0.861 95 D CB 0.670 41.635 40.800 0.276 0.000 1.394 95 D HN 0.064 nan 8.370 nan 0.000 0.473 96 N N 0.255 119.023 118.700 0.112 0.000 2.463 96 N HA -0.062 4.678 4.740 -0.000 0.000 0.181 96 N C 0.704 176.224 175.510 0.017 0.000 1.078 96 N CA 0.378 53.469 53.050 0.067 0.000 0.902 96 N CB 0.388 38.890 38.487 0.024 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.540 115.185 115.700 0.042 0.000 2.754 97 S HA 0.083 4.553 4.470 -0.000 0.000 0.247 97 S C 1.396 175.959 174.600 -0.062 0.000 1.031 97 S CA -0.958 57.211 58.200 -0.052 0.000 1.014 97 S CB -0.712 62.472 63.200 -0.026 0.000 0.918 97 S HN 0.444 nan 8.310 nan 0.000 0.519 98 W N 3.172 124.378 121.300 -0.157 0.000 2.358 98 W HA -0.017 4.643 4.660 -0.000 0.000 0.303 98 W C 0.908 177.140 176.519 -0.479 0.000 1.208 98 W CA 0.966 58.175 57.345 -0.227 0.000 1.274 98 W CB -0.881 28.323 29.460 -0.427 0.000 1.138 98 W HN 0.259 nan 8.180 nan 0.000 0.515 99 K N 0.608 120.029 120.400 -1.631 0.000 2.103 99 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 99 K C 1.719 177.727 176.600 -0.987 0.000 1.048 99 K CA 2.013 57.139 56.287 -1.935 0.000 0.930 99 K CB -0.567 30.846 32.500 -1.812 0.000 0.716 99 K HN 0.043 nan 8.250 nan 0.000 0.444 100 D N 0.776 120.835 120.400 -0.569 0.000 2.084 100 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 100 D C 1.664 177.861 176.300 -0.172 0.000 0.985 100 D CA 1.533 55.360 54.000 -0.288 0.000 0.826 100 D CB -0.155 40.527 40.800 -0.197 0.000 0.978 100 D HN 0.023 nan 8.370 nan 0.000 0.456 101 T N 0.944 115.425 114.554 -0.122 0.000 2.635 101 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 101 T C 2.138 176.807 174.700 -0.052 0.000 1.040 101 T CA 1.192 63.272 62.100 -0.033 0.000 1.156 101 T CB -0.486 68.428 68.868 0.077 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.902 122.064 121.223 -0.101 0.000 2.127 102 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 102 L C 2.817 179.671 176.870 -0.027 0.000 1.089 102 L CA 0.985 55.744 54.840 -0.136 0.000 0.757 102 L CB -0.602 41.374 42.059 -0.140 0.000 0.899 102 L HN 0.267 nan 8.230 nan 0.000 0.434 103 S N -0.757 114.984 115.700 0.070 0.000 2.383 103 S HA -0.204 4.266 4.470 -0.000 0.000 0.227 103 S C 1.910 176.601 174.600 0.150 0.000 1.026 103 S CA 1.099 59.430 58.200 0.218 0.000 0.981 103 S CB -0.120 63.144 63.200 0.106 0.000 0.818 103 S HN 0.471 nan 8.310 nan 0.000 0.472 104 Q N 0.521 120.351 119.800 0.050 0.000 2.119 104 Q HA 0.079 4.419 4.340 -0.000 0.000 0.201 104 Q C 2.077 178.103 176.000 0.042 0.000 0.972 104 Q CA 0.860 56.686 55.803 0.038 0.000 0.847 104 Q CB -0.279 28.461 28.738 0.005 0.000 0.903 104 Q HN 0.455 nan 8.270 nan 0.000 0.433 105 L N -0.559 120.663 121.223 -0.002 0.000 2.191 105 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 105 L C 1.885 178.751 176.870 -0.007 0.000 1.103 105 L CA 0.936 55.749 54.840 -0.045 0.000 0.769 105 L CB -0.234 41.736 42.059 -0.149 0.000 0.908 105 L HN 0.251 nan 8.230 nan 0.000 0.438 106 F N -0.323 119.642 119.950 0.025 0.000 2.502 106 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 106 F C 2.139 177.978 175.800 0.065 0.000 1.111 106 F CA 0.231 58.252 58.000 0.033 0.000 1.445 106 F CB 0.128 39.136 39.000 0.014 0.000 1.081 106 F HN 0.023 nan 8.300 nan 0.000 0.558 107 L N -0.992 120.359 121.223 0.212 0.000 2.093 107 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 107 L C 2.562 179.456 176.870 0.039 0.000 1.085 107 L CA 1.408 56.308 54.840 0.101 0.000 0.755 107 L CB -1.160 40.932 42.059 0.055 0.000 0.904 107 L HN 0.111 nan 8.230 nan 0.000 0.435 108 T N -0.121 114.465 114.554 0.053 0.000 2.635 108 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 108 T C 1.868 176.574 174.700 0.010 0.000 1.040 108 T CA 1.467 63.580 62.100 0.022 0.000 1.156 108 T CB -0.000 68.883 68.868 0.025 0.000 0.863 108 T HN 0.100 nan 8.240 nan 0.000 0.430 109 K N 0.486 120.937 120.400 0.086 0.000 2.574 109 K HA 0.102 4.422 4.320 -0.000 0.000 0.193 109 K C 1.363 177.828 176.600 -0.225 0.000 1.035 109 K CA 0.766 57.125 56.287 0.119 0.000 0.982 109 K CB -0.321 32.381 32.500 0.337 0.000 0.795 109 K HN 0.642 nan 8.250 nan 0.000 0.491 110 G N 0.764 109.346 108.800 -0.364 0.000 2.167 110 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.194 110 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.194 110 G C -0.964 173.344 174.900 -0.986 0.000 1.027 110 G CA -0.500 43.997 45.100 -1.005 0.000 0.717 110 G HN 0.152 nan 8.290 nan 0.000 0.501 111 W N 1.446 122.523 121.300 -0.373 0.000 2.362 111 W HA 0.545 5.205 4.660 0.000 0.000 0.316 111 W C -1.682 174.781 176.519 -0.093 0.000 1.024 111 W CA -2.650 54.592 57.345 -0.172 0.000 1.270 111 W CB 1.416 30.763 29.460 -0.189 0.000 1.273 111 W HN 0.026 nan 8.180 nan 0.000 0.424 112 P HA -0.107 nan 4.420 nan 0.000 0.266 112 P C 1.109 178.451 177.300 0.071 0.000 1.186 112 P CA 0.880 64.008 63.100 0.047 0.000 0.767 112 P CB 1.074 32.789 31.700 0.024 0.000 0.820 113 T N 0.939 115.518 114.554 0.043 0.000 2.527 113 T HA -0.263 4.087 4.350 -0.000 0.000 0.258 113 T C 2.009 176.705 174.700 -0.006 0.000 1.175 113 T CA 1.857 63.973 62.100 0.026 0.000 1.168 113 T CB -1.921 66.950 68.868 0.006 0.000 0.860 113 T HN 0.571 nan 8.240 nan 0.000 0.429 114 G N 0.198 108.989 108.800 -0.015 0.000 2.807 114 G HA2 0.043 4.003 3.960 -0.000 0.000 0.207 114 G HA3 0.043 4.003 3.960 -0.000 0.000 0.207 114 G C 1.579 176.437 174.900 -0.070 0.000 1.151 114 G CA 0.839 45.902 45.100 -0.061 0.000 0.800 114 G HN 0.616 nan 8.290 nan 0.000 0.523 115 S N -0.840 114.868 115.700 0.013 0.000 2.362 115 S HA 0.064 4.534 4.470 -0.000 0.000 0.221 115 S C 1.108 175.750 174.600 0.070 0.000 1.032 115 S CA 0.215 58.494 58.200 0.132 0.000 0.973 115 S CB 0.011 63.384 63.200 0.287 0.000 0.849 115 S HN 0.001 nan 8.310 nan 0.000 0.465 116 V N 2.509 122.350 119.914 -0.122 0.000 2.465 116 V HA 0.400 4.520 4.120 -0.000 0.000 0.279 116 V C -1.066 174.831 176.094 -0.329 0.000 1.045 116 V CA -0.545 61.595 62.300 -0.267 0.000 0.938 116 V CB 0.570 32.092 31.823 -0.503 0.000 0.986 116 V HN 0.381 nan 8.190 nan 0.000 0.467 117 Y N 3.867 123.999 120.300 -0.280 0.000 2.409 117 Y HA 0.646 5.196 4.550 -0.000 0.000 0.339 117 Y C -0.412 175.255 175.900 -0.389 0.000 1.033 117 Y CA -1.220 56.766 58.100 -0.190 0.000 1.094 117 Y CB 1.575 39.951 38.460 -0.141 0.000 1.210 117 Y HN 0.491 nan 8.280 nan 0.000 0.456 118 F N 3.072 123.023 119.950 0.002 0.000 2.366 118 F HA 0.456 4.983 4.527 0.000 0.000 0.366 118 F C -0.336 175.408 175.800 -0.092 0.000 1.096 118 F CA -1.264 56.753 58.000 0.027 0.000 1.060 118 F CB 0.746 39.752 39.000 0.009 0.000 1.282 118 F HN 0.101 nan 8.300 nan 0.000 0.450 119 K N 2.732 122.991 120.400 -0.235 0.000 2.213 119 K HA 0.311 4.631 4.320 -0.000 0.000 0.270 119 K C -0.152 176.154 176.600 -0.491 0.000 1.002 119 K CA -0.466 55.634 56.287 -0.311 0.000 0.868 119 K CB 1.196 33.465 32.500 -0.384 0.000 1.093 119 K HN 0.598 nan 8.250 nan 0.000 0.454 120 E N 3.238 123.219 120.200 -0.365 0.000 1.993 120 E HA 0.080 4.430 4.350 -0.000 0.000 0.271 120 E C -0.650 175.888 176.600 -0.103 0.000 1.008 120 E CA -0.600 55.544 56.400 -0.427 0.000 0.814 120 E CB 0.107 29.703 29.700 -0.173 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.160 120.409 120.300 -0.084 0.000 2.316 121 Y HA 0.221 4.771 4.550 -0.000 0.000 0.331 121 Y C 1.292 177.222 175.900 0.050 0.000 1.083 121 Y CA -0.779 57.364 58.100 0.072 0.000 1.206 121 Y CB 0.786 39.319 38.460 0.121 0.000 1.195 121 Y HN 0.249 nan 8.280 nan 0.000 0.497 122 T N -1.432 113.207 114.554 0.142 0.000 3.100 122 T HA 0.118 4.468 4.350 -0.000 0.000 0.253 122 T C -0.268 174.518 174.700 0.143 0.000 1.118 122 T CA 0.431 62.553 62.100 0.038 0.000 1.058 122 T CB -0.412 68.488 68.868 0.053 0.000 0.953 122 T HN 0.828 nan 8.240 nan 0.000 0.515 123 D N -0.519 120.096 120.400 0.358 0.000 2.609 123 D HA 0.282 4.922 4.640 -0.000 0.000 0.239 123 D C 0.670 177.242 176.300 0.454 0.000 1.229 123 D CA -1.096 53.116 54.000 0.354 0.000 0.808 123 D CB 0.611 41.534 40.800 0.204 0.000 1.448 123 D HN 0.073 nan 8.370 nan 0.000 0.433 124 I N 0.619 121.380 120.570 0.318 0.000 2.493 124 I HA -0.167 4.003 4.170 -0.000 0.000 0.254 124 I C 2.396 178.608 176.117 0.159 0.000 1.160 124 I CA 1.463 62.872 61.300 0.181 0.000 1.445 124 I CB -0.260 37.823 38.000 0.138 0.000 1.086 124 I HN 0.575 nan 8.210 nan 0.000 0.433 125 A N -0.191 122.712 122.820 0.140 0.000 1.872 125 A HA -0.196 4.124 4.320 -0.000 0.000 0.214 125 A C 2.500 180.134 177.584 0.083 0.000 1.187 125 A CA 2.020 54.110 52.037 0.088 0.000 0.614 125 A CB -0.705 18.340 19.000 0.075 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.420 114.363 115.700 0.138 0.000 2.368 126 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 126 S C 1.794 176.471 174.600 0.128 0.000 1.029 126 S CA 1.476 59.752 58.200 0.125 0.000 0.988 126 S CB -0.547 62.747 63.200 0.156 0.000 0.838 126 S HN 0.587 nan 8.310 nan 0.000 0.462 127 F N 3.253 123.226 119.950 0.039 0.000 2.126 127 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 127 F C 2.390 178.128 175.800 -0.103 0.000 1.096 127 F CA 1.976 59.950 58.000 -0.044 0.000 1.255 127 F CB -0.909 37.917 39.000 -0.291 0.000 0.997 127 F HN 0.356 nan 8.300 nan 0.000 0.479 128 S N -0.919 114.657 115.700 -0.206 0.000 2.584 128 S HA -0.059 4.411 4.470 -0.000 0.000 0.240 128 S C 1.614 176.059 174.600 -0.259 0.000 0.975 128 S CA 0.959 58.975 58.200 -0.307 0.000 0.949 128 S CB -0.944 62.188 63.200 -0.112 0.000 0.761 128 S HN 0.230 nan 8.310 nan 0.000 0.536 129 V N 0.989 120.790 119.914 -0.187 0.000 2.484 129 V HA 0.155 4.275 4.120 -0.000 0.000 0.236 129 V C 1.193 177.204 176.094 -0.138 0.000 1.062 129 V CA 1.010 63.234 62.300 -0.127 0.000 1.081 129 V CB -0.370 31.424 31.823 -0.049 0.000 0.751 129 V HN 0.388 nan 8.190 nan 0.000 0.484 130 D N 1.502 121.839 120.400 -0.106 0.000 3.110 130 D HA 0.165 4.805 4.640 -0.000 0.000 0.254 130 D C -2.214 174.014 176.300 -0.121 0.000 1.283 130 D CA -1.760 52.194 54.000 -0.076 0.000 0.944 130 D CB 0.419 41.223 40.800 0.007 0.000 1.066 130 D HN 0.336 nan 8.370 nan 0.000 0.496 131 P HA 0.092 nan 4.420 nan 0.000 0.226 131 P C -0.329 176.844 177.300 -0.212 0.000 1.783 131 P CA -0.106 62.800 63.100 -0.324 0.000 0.980 131 P CB -0.131 31.299 31.700 -0.450 0.000 1.967 132 Q N 1.648 121.354 119.800 -0.158 0.000 3.122 132 Q HA 0.206 4.546 4.340 -0.000 0.000 0.360 132 Q C 0.401 176.267 176.000 -0.223 0.000 1.300 132 Q CA -0.626 55.045 55.803 -0.219 0.000 0.982 132 Q CB 0.195 28.761 28.738 -0.286 0.000 1.534 132 Q HN 0.472 nan 8.270 nan 0.000 0.474 133 L N 1.338 122.493 121.223 -0.113 0.000 2.884 133 L HA -0.241 4.099 4.340 -0.000 0.000 0.294 133 L C 0.786 177.676 176.870 0.033 0.000 1.164 133 L CA 0.591 55.444 54.840 0.020 0.000 0.918 133 L CB -0.239 41.802 42.059 -0.030 0.000 1.281 133 L HN 0.460 nan 8.230 nan 0.000 0.478 134 Y N 2.490 122.887 120.300 0.161 0.000 2.347 134 Y HA -0.036 4.514 4.550 -0.000 0.000 0.294 134 Y C 1.647 177.525 175.900 -0.036 0.000 1.117 134 Y CA 0.533 58.650 58.100 0.029 0.000 1.184 134 Y CB 0.311 38.751 38.460 -0.033 0.000 1.047 134 Y HN 0.779 nan 8.280 nan 0.000 0.546 135 c N -1.047 117.657 118.600 0.174 0.000 2.407 135 c HA 0.363 4.933 4.570 -0.000 0.000 0.366 135 c C 1.506 175.654 174.090 0.096 0.000 1.213 135 c CA -1.141 55.243 56.329 0.091 0.000 2.011 135 c CB 1.210 43.776 42.510 0.094 0.000 2.306 135 c HN 0.347 nan 8.230 nan 0.000 0.527 136 D N 0.164 120.619 120.400 0.093 0.000 2.126 136 D HA -0.097 4.543 4.640 -0.000 0.000 0.190 136 D C -0.024 176.182 176.300 -0.155 0.000 1.001 136 D CA 2.139 56.130 54.000 -0.015 0.000 0.841 136 D CB -0.294 40.558 40.800 0.087 0.000 0.949 136 D HN 0.755 nan 8.370 nan 0.000 0.446 137 Y N 0.348 120.729 120.300 0.135 0.000 2.341 137 Y HA 0.359 4.909 4.550 -0.000 0.000 0.338 137 Y C 0.276 176.254 175.900 0.131 0.000 0.965 137 Y CA -0.778 57.398 58.100 0.127 0.000 1.108 137 Y CB 1.186 39.731 38.460 0.143 0.000 1.180 137 Y HN -0.238 nan 8.280 nan 0.000 0.458 138 N N 2.556 121.421 118.700 0.275 0.000 2.407 138 N HA 0.416 5.156 4.740 -0.000 0.000 0.277 138 N C -1.659 174.017 175.510 0.276 0.000 0.995 138 N CA -0.494 52.749 53.050 0.323 0.000 0.903 138 N CB 3.009 41.668 38.487 0.286 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.856 122.948 119.914 0.298 0.000 2.407 139 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 139 V C -0.829 175.447 176.094 0.303 0.000 1.018 139 V CA -0.580 61.861 62.300 0.234 0.000 0.842 139 V CB 1.458 33.382 31.823 0.167 0.000 0.996 139 V HN 0.350 nan 8.190 nan 0.000 0.426 140 V N 8.334 128.394 119.914 0.245 0.000 2.394 140 V HA 0.565 4.685 4.120 -0.000 0.000 0.282 140 V C -0.570 175.633 176.094 0.182 0.000 1.031 140 V CA -0.578 61.855 62.300 0.222 0.000 0.881 140 V CB 1.578 33.435 31.823 0.057 0.000 0.982 140 V HN 0.831 nan 8.190 nan 0.000 0.451 141 L N 8.189 129.566 121.223 0.258 0.000 2.265 141 L HA 0.545 4.885 4.340 -0.000 0.000 0.288 141 L C 0.128 177.216 176.870 0.363 0.000 1.058 141 L CA 0.536 55.551 54.840 0.292 0.000 0.809 141 L CB 1.139 43.397 42.059 0.332 0.000 1.179 141 L HN 0.598 nan 8.230 nan 0.000 0.429 142 M N 4.255 124.029 119.600 0.291 0.000 2.181 142 M HA 0.346 4.826 4.480 -0.000 0.000 0.323 142 M C -0.194 176.294 176.300 0.315 0.000 1.004 142 M CA -0.602 54.871 55.300 0.288 0.000 0.941 142 M CB 1.872 34.561 32.600 0.148 0.000 1.579 142 M HN 0.341 nan 8.290 nan 0.000 0.427 143 K N 3.665 124.296 120.400 0.385 0.000 2.253 143 K HA 0.216 4.536 4.320 -0.000 0.000 0.277 143 K C -1.033 175.711 176.600 0.240 0.000 1.053 143 K CA -0.346 56.136 56.287 0.324 0.000 0.892 143 K CB 0.826 33.592 32.500 0.444 0.000 1.102 143 K HN 0.745 nan 8.250 nan 0.000 0.469 144 Y N 4.618 124.930 120.300 0.021 0.000 2.815 144 Y HA -0.133 4.417 4.550 -0.000 0.000 0.346 144 Y C -0.741 175.130 175.900 -0.048 0.000 1.267 144 Y CA -0.081 58.010 58.100 -0.015 0.000 1.604 144 Y CB 0.397 38.830 38.460 -0.044 0.000 1.218 144 Y HN 0.455 nan 8.280 nan 0.000 0.527 145 D N 6.121 126.841 120.400 0.532 0.000 2.471 145 D HA 0.264 4.904 4.640 -0.000 0.000 0.245 145 D C 0.483 176.987 176.300 0.339 0.000 1.116 145 D CA -0.120 54.090 54.000 0.350 0.000 0.853 145 D CB 1.865 42.772 40.800 0.179 0.000 1.123 145 D HN 0.743 nan 8.370 nan 0.000 0.540 146 A N 1.691 124.856 122.820 0.574 0.000 2.066 146 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 146 A C 1.840 179.479 177.584 0.093 0.000 1.157 146 A CA 1.160 53.386 52.037 0.315 0.000 0.670 146 A CB -0.083 19.223 19.000 0.510 0.000 0.804 146 A HN 0.462 nan 8.150 nan 0.000 0.453 147 T N -0.033 114.581 114.554 0.101 0.000 3.043 147 T HA 0.132 4.482 4.350 -0.000 0.000 0.263 147 T C 1.310 176.032 174.700 0.037 0.000 1.094 147 T CA 0.647 62.780 62.100 0.055 0.000 1.127 147 T CB -0.162 68.740 68.868 0.056 0.000 0.905 147 T HN 0.365 nan 8.240 nan 0.000 0.490 148 L N 1.952 123.202 121.223 0.045 0.000 2.611 148 L HA 0.116 4.456 4.340 -0.000 0.000 0.229 148 L C 2.647 179.521 176.870 0.007 0.000 1.137 148 L CA -0.024 54.838 54.840 0.036 0.000 0.901 148 L CB -0.600 41.498 42.059 0.065 0.000 1.098 148 L HN 0.388 nan 8.230 nan 0.000 0.456 149 Q N 0.701 120.479 119.800 -0.036 0.000 2.065 149 Q HA -0.316 4.024 4.340 -0.000 0.000 0.213 149 Q C 2.078 178.057 176.000 -0.035 0.000 1.012 149 Q CA 2.185 57.943 55.803 -0.075 0.000 0.876 149 Q CB -0.751 27.920 28.738 -0.111 0.000 0.954 149 Q HN 0.450 nan 8.270 nan 0.000 0.413 150 L N 1.592 122.804 121.223 -0.018 0.000 2.201 150 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 150 L C 1.448 178.321 176.870 0.004 0.000 1.105 150 L CA 1.888 56.724 54.840 -0.005 0.000 0.775 150 L CB -0.354 41.705 42.059 0.000 0.000 0.913 150 L HN 0.203 nan 8.230 nan 0.000 0.440 151 D N -0.756 119.650 120.400 0.010 0.000 2.144 151 D HA -0.199 4.441 4.640 -0.000 0.000 0.200 151 D C 2.217 178.530 176.300 0.022 0.000 0.978 151 D CA 1.603 55.614 54.000 0.019 0.000 0.833 151 D CB -0.136 40.684 40.800 0.034 0.000 0.961 151 D HN 0.403 nan 8.370 nan 0.000 0.470 152 M N 0.435 120.049 119.600 0.024 0.000 2.132 152 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 152 M C 2.296 178.610 176.300 0.023 0.000 1.065 152 M CA 1.001 56.319 55.300 0.029 0.000 1.122 152 M CB -0.170 32.441 32.600 0.017 0.000 1.365 152 M HN -0.111 nan 8.290 nan 0.000 0.411 153 S N 0.260 115.967 115.700 0.011 0.000 2.356 153 S HA -0.108 4.362 4.470 -0.000 0.000 0.223 153 S C 1.779 176.394 174.600 0.026 0.000 1.032 153 S CA 1.074 59.283 58.200 0.015 0.000 1.005 153 S CB -0.317 62.887 63.200 0.007 0.000 0.867 153 S HN 0.413 nan 8.310 nan 0.000 0.449 154 E N 1.053 121.260 120.200 0.012 0.000 2.106 154 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 154 E C 2.099 178.688 176.600 -0.019 0.000 0.984 154 E CA 0.555 56.953 56.400 -0.004 0.000 0.806 154 E CB -0.485 29.203 29.700 -0.020 0.000 0.750 154 E HN 0.345 nan 8.360 nan 0.000 0.458 155 L N 0.788 122.006 121.223 -0.009 0.000 2.109 155 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 155 L C 2.182 179.063 176.870 0.019 0.000 1.086 155 L CA 1.672 56.500 54.840 -0.020 0.000 0.760 155 L CB -0.560 41.516 42.059 0.029 0.000 0.910 155 L HN 0.033 nan 8.230 nan 0.000 0.437 156 A N -0.774 122.077 122.820 0.051 0.000 1.858 156 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 156 A C 2.110 179.750 177.584 0.093 0.000 1.190 156 A CA 1.791 53.870 52.037 0.070 0.000 0.617 156 A CB -1.045 17.991 19.000 0.060 0.000 0.827 156 A HN 0.508 nan 8.150 nan 0.000 0.443 157 D N -0.302 120.162 120.400 0.107 0.000 2.190 157 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 157 D C 1.733 178.252 176.300 0.365 0.000 0.992 157 D CA 1.249 55.370 54.000 0.202 0.000 0.854 157 D CB -0.169 40.747 40.800 0.193 0.000 0.936 157 D HN 0.467 nan 8.370 nan 0.000 0.462 158 L N -0.509 120.825 121.223 0.185 0.000 2.102 158 L HA 0.021 4.361 4.340 -0.000 0.000 0.202 158 L C 2.540 179.522 176.870 0.187 0.000 1.076 158 L CA 0.448 55.373 54.840 0.141 0.000 0.761 158 L CB -0.156 41.803 42.059 -0.167 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.309 120.303 120.570 0.070 0.000 2.193 159 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 159 I C 2.290 178.452 176.117 0.075 0.000 1.084 159 I CA 1.224 62.550 61.300 0.042 0.000 1.365 159 I CB -0.177 37.834 38.000 0.019 0.000 1.064 159 I HN 0.185 nan 8.210 nan 0.000 0.410 160 L N 0.291 121.564 121.223 0.084 0.000 2.353 160 L HA -0.145 4.195 4.340 -0.000 0.000 0.220 160 L C 0.423 177.312 176.870 0.031 0.000 1.133 160 L CA 1.037 55.912 54.840 0.058 0.000 0.798 160 L CB -0.705 41.388 42.059 0.056 0.000 0.922 160 L HN 0.353 nan 8.230 nan 0.000 0.445 161 N N -0.958 117.778 118.700 0.059 0.000 2.402 161 N HA 0.241 4.981 4.740 -0.000 0.000 0.294 161 N C -0.649 174.801 175.510 -0.100 0.000 1.203 161 N CA -0.705 52.294 53.050 -0.084 0.000 0.838 161 N CB 1.419 39.765 38.487 -0.234 0.000 1.306 161 N HN -0.112 nan 8.380 nan 0.000 0.510 162 E N 0.751 120.797 120.200 -0.256 0.000 2.130 162 E HA 0.234 4.583 4.350 -0.000 0.000 0.284 162 E C -1.770 174.667 176.600 -0.272 0.000 1.018 162 E CA -0.317 55.983 56.400 -0.166 0.000 0.817 162 E CB 0.418 30.023 29.700 -0.158 0.000 1.078 162 E HN 0.326 nan 8.360 nan 0.000 0.396 163 W N 4.073 125.378 121.300 0.009 0.000 2.706 163 W HA 0.549 5.209 4.660 0.000 0.000 0.346 163 W C -1.118 175.420 176.519 0.031 0.000 1.071 163 W CA -1.049 56.305 57.345 0.014 0.000 1.206 163 W CB 1.483 30.938 29.460 -0.008 0.000 1.413 163 W HN 0.425 nan 8.180 nan 0.000 0.542 164 L N 3.626 125.035 121.223 0.310 0.000 2.376 164 L HA 0.705 5.045 4.340 -0.000 0.000 0.275 164 L C -1.077 175.903 176.870 0.184 0.000 0.987 164 L CA -0.354 54.595 54.840 0.182 0.000 0.828 164 L CB 0.747 42.882 42.059 0.126 0.000 1.249 164 L HN 0.528 nan 8.230 nan 0.000 0.409 165 c N 2.934 121.599 118.600 0.108 0.000 2.889 165 c HA 0.737 5.307 4.570 -0.000 0.000 0.307 165 c C -0.522 173.575 174.090 0.011 0.000 1.251 165 c CA -1.006 55.359 56.329 0.060 0.000 1.593 165 c CB 2.098 44.623 42.510 0.024 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.185 119.877 118.700 -0.013 0.000 2.405 166 N HA 0.631 5.371 4.740 -0.000 0.000 0.285 166 N C -3.091 172.380 175.510 -0.066 0.000 1.262 166 N CA -0.869 52.157 53.050 -0.039 0.000 0.773 166 N CB 2.079 40.540 38.487 -0.042 0.000 1.490 166 N HN 0.453 nan 8.380 nan 0.000 0.486 167 P HA 0.408 nan 4.420 nan 0.000 0.286 167 P C -0.985 176.254 177.300 -0.102 0.000 1.261 167 P CA -0.282 62.771 63.100 -0.079 0.000 0.821 167 P CB 1.285 32.955 31.700 -0.050 0.000 1.013 168 M N 1.576 121.099 119.600 -0.129 0.000 2.383 168 M HA 0.279 4.759 4.480 -0.000 0.000 0.325 168 M C -0.046 176.277 176.300 0.039 0.000 1.092 168 M CA -0.394 54.819 55.300 -0.144 0.000 0.961 168 M CB 1.915 34.225 32.600 -0.483 0.000 1.672 168 M HN 0.218 nan 8.290 nan 0.000 0.438 169 D N 3.582 124.114 120.400 0.220 0.000 2.485 169 D HA 0.301 4.941 4.640 -0.000 0.000 0.229 169 D C 0.808 177.231 176.300 0.205 0.000 1.101 169 D CA -0.132 54.010 54.000 0.236 0.000 0.906 169 D CB 0.611 41.663 40.800 0.420 0.000 1.019 169 D HN 0.622 nan 8.370 nan 0.000 0.516 170 I N 1.416 122.076 120.570 0.149 0.000 2.315 170 I HA -0.297 3.873 4.170 -0.000 0.000 0.251 170 I C 2.064 178.150 176.117 -0.051 0.000 1.125 170 I CA 0.934 62.280 61.300 0.078 0.000 1.392 170 I CB -0.080 37.947 38.000 0.045 0.000 1.065 170 I HN 0.307 nan 8.210 nan 0.000 0.424 171 T N 1.224 115.726 114.554 -0.087 0.000 2.614 171 T HA -0.081 4.269 4.350 -0.000 0.000 0.263 171 T C 1.703 176.241 174.700 -0.270 0.000 1.055 171 T CA 1.103 63.115 62.100 -0.147 0.000 1.162 171 T CB -0.103 68.690 68.868 -0.125 0.000 0.863 171 T HN 0.109 nan 8.240 nan 0.000 0.414 172 L N -0.280 120.606 121.223 -0.562 0.000 2.509 172 L HA 0.280 4.620 4.340 -0.000 0.000 0.222 172 L C -0.452 175.785 176.870 -1.056 0.000 1.123 172 L CA 0.746 55.019 54.840 -0.944 0.000 0.856 172 L CB -1.110 40.064 42.059 -1.475 0.000 0.985 172 L HN 0.426 nan 8.230 nan 0.000 0.456 173 Y N -1.267 119.059 120.300 0.043 0.000 2.399 173 Y HA 0.401 4.951 4.550 0.000 0.000 0.327 173 Y C -0.371 175.500 175.900 -0.048 0.000 1.111 173 Y CA -2.101 56.006 58.100 0.012 0.000 1.047 173 Y CB 0.279 38.740 38.460 0.002 0.000 1.259 173 Y HN 0.082 nan 8.280 nan 0.000 0.434 174 Y N 2.050 122.349 120.300 -0.001 0.000 2.327 174 Y HA 0.699 5.249 4.550 -0.000 0.000 0.336 174 Y C -0.749 175.074 175.900 -0.129 0.000 1.035 174 Y CA -1.683 56.297 58.100 -0.200 0.000 1.165 174 Y CB 0.187 38.588 38.460 -0.099 0.000 1.181 174 Y HN 0.574 nan 8.280 nan 0.000 0.494 175 Y N 1.306 121.642 120.300 0.061 0.000 2.612 175 Y HA 0.723 5.273 4.550 -0.000 0.000 0.334 175 Y C -0.351 175.667 175.900 0.197 0.000 1.227 175 Y CA -1.555 56.565 58.100 0.034 0.000 1.356 175 Y CB 0.600 39.061 38.460 0.002 0.000 1.534 175 Y HN 0.656 nan 8.280 nan 0.000 0.576 176 Q N -0.748 119.320 119.800 0.447 0.000 2.386 176 Q HA 0.436 4.776 4.340 -0.000 0.000 0.274 176 Q C -2.023 174.103 176.000 0.210 0.000 1.011 176 Q CA -1.026 54.911 55.803 0.222 0.000 0.867 176 Q CB 2.068 30.838 28.738 0.053 0.000 1.409 176 Q HN 0.732 nan 8.270 nan 0.000 0.395 177 Q N 0.908 120.704 119.800 -0.006 0.000 2.230 177 Q HA 0.380 4.720 4.340 -0.000 0.000 0.248 177 Q C -0.102 175.875 176.000 -0.038 0.000 0.915 177 Q CA -0.109 55.656 55.803 -0.064 0.000 0.900 177 Q CB 1.764 30.325 28.738 -0.295 0.000 1.229 177 Q HN 0.834 nan 8.270 nan 0.000 0.439 178 T N -0.327 114.219 114.554 -0.012 0.000 3.004 178 T HA 0.008 4.358 4.350 -0.000 0.000 0.243 178 T C 0.065 174.754 174.700 -0.018 0.000 1.020 178 T CA 0.652 62.748 62.100 -0.008 0.000 1.145 178 T CB 0.186 69.059 68.868 0.008 0.000 0.876 178 T HN 0.697 nan 8.240 nan 0.000 0.449 179 D N 0.535 120.923 120.400 -0.020 0.000 2.714 179 D HA 0.142 4.782 4.640 -0.000 0.000 0.278 179 D C 0.448 176.730 176.300 -0.029 0.000 1.102 179 D CA -0.575 53.412 54.000 -0.022 0.000 1.108 179 D CB 1.140 41.931 40.800 -0.015 0.000 1.444 179 D HN 0.265 nan 8.370 nan 0.000 0.568 180 E N -0.602 119.582 120.200 -0.027 0.000 2.510 180 E HA -0.046 4.304 4.350 -0.000 0.000 0.202 180 E C 0.617 177.202 176.600 -0.026 0.000 1.072 180 E CA 0.667 57.050 56.400 -0.028 0.000 0.883 180 E CB -0.160 29.524 29.700 -0.026 0.000 0.818 180 E HN 0.434 nan 8.360 nan 0.000 0.548 181 A N 0.702 123.508 122.820 -0.024 0.000 2.469 181 A HA 0.155 4.475 4.320 -0.000 0.000 0.245 181 A C 0.311 177.909 177.584 0.024 0.000 1.221 181 A CA -0.461 51.561 52.037 -0.024 0.000 0.946 181 A CB 0.265 19.234 19.000 -0.052 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.566 120.278 118.700 0.020 0.000 2.457 182 N HA 0.318 5.058 4.740 -0.000 0.000 0.250 182 N C -0.987 174.524 175.510 0.001 0.000 0.982 182 N CA 0.089 53.166 53.050 0.044 0.000 0.941 182 N CB 0.496 38.994 38.487 0.017 0.000 1.120 182 N HN 0.058 nan 8.380 nan 0.000 0.505 183 K N 1.948 122.409 120.400 0.102 0.000 2.395 183 K HA 0.418 4.738 4.320 -0.000 0.000 0.247 183 K C -0.834 175.839 176.600 0.121 0.000 0.973 183 K CA -0.512 55.787 56.287 0.021 0.000 0.828 183 K CB 1.588 34.184 32.500 0.161 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.827 124.128 121.300 0.003 0.000 2.288 184 W HA 0.428 5.088 4.660 -0.000 0.000 0.325 184 W C -0.013 176.446 176.519 -0.101 0.000 1.019 184 W CA -0.958 56.355 57.345 -0.052 0.000 1.403 184 W CB -0.311 29.144 29.460 -0.009 0.000 1.226 184 W HN 0.282 nan 8.180 nan 0.000 0.391 185 I N 4.358 124.941 120.570 0.020 0.000 2.297 185 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 185 I C 0.428 176.488 176.117 -0.094 0.000 1.033 185 I CA -0.094 61.126 61.300 -0.133 0.000 1.253 185 I CB 0.433 38.200 38.000 -0.387 0.000 1.396 185 I HN 0.131 nan 8.210 nan 0.000 0.476 186 S N 7.842 123.510 115.700 -0.053 0.000 2.532 186 S HA 0.907 5.377 4.470 -0.000 0.000 0.301 186 S C -0.457 174.107 174.600 -0.060 0.000 1.083 186 S CA -0.868 57.304 58.200 -0.046 0.000 1.025 186 S CB 2.400 65.600 63.200 0.000 0.000 1.056 186 S HN 0.712 nan 8.310 nan 0.000 0.494 187 M N 0.681 120.244 119.600 -0.062 0.000 2.490 187 M HA 0.785 5.265 4.480 -0.000 0.000 0.286 187 M C -0.700 175.573 176.300 -0.046 0.000 1.185 187 M CA -0.317 54.946 55.300 -0.060 0.000 0.912 187 M CB 1.491 34.036 32.600 -0.093 0.000 1.744 187 M HN 1.132 nan 8.290 nan 0.000 0.494 188 G N 1.139 109.920 108.800 -0.032 0.000 2.367 188 G HA2 0.260 4.220 3.960 -0.000 0.000 0.272 188 G HA3 0.260 4.220 3.960 -0.000 0.000 0.272 188 G C -0.381 174.514 174.900 -0.008 0.000 1.271 188 G CA 0.028 45.115 45.100 -0.021 0.000 0.893 188 G HN 0.749 nan 8.290 nan 0.000 0.485 189 S N -0.636 115.063 115.700 -0.003 0.000 2.365 189 S HA 0.104 4.574 4.470 -0.000 0.000 0.221 189 S C 1.301 175.905 174.600 0.007 0.000 1.037 189 S CA 2.003 60.206 58.200 0.005 0.000 1.060 189 S CB -0.319 62.884 63.200 0.005 0.000 0.974 189 S HN 1.418 nan 8.310 nan 0.000 0.427 190 S N -0.527 115.176 115.700 0.004 0.000 2.721 190 S HA 0.377 4.847 4.470 -0.000 0.000 0.264 190 S C -1.044 173.559 174.600 0.005 0.000 1.161 190 S CA -0.667 57.537 58.200 0.007 0.000 1.113 190 S CB 0.850 64.054 63.200 0.007 0.000 1.079 190 S HN 0.422 nan 8.310 nan 0.000 0.479 191 c N 5.067 123.671 118.600 0.007 0.000 2.256 191 c HA 0.685 5.255 4.570 -0.000 0.000 0.333 191 c C 0.280 174.382 174.090 0.019 0.000 1.183 191 c CA 0.018 56.353 56.329 0.010 0.000 1.692 191 c CB -0.975 41.539 42.510 0.007 0.000 2.274 191 c HN 0.865 nan 8.230 nan 0.000 0.509 192 T N 7.018 121.584 114.554 0.019 0.000 2.864 192 T HA 0.453 4.803 4.350 -0.000 0.000 0.310 192 T C -0.369 174.353 174.700 0.036 0.000 1.040 192 T CA -0.059 62.056 62.100 0.025 0.000 0.977 192 T CB 0.328 69.204 68.868 0.013 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.450 124.057 120.570 0.062 0.000 2.339 193 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 193 I C 0.197 176.385 176.117 0.119 0.000 0.994 193 I CA -0.791 60.566 61.300 0.095 0.000 1.191 193 I CB 1.269 39.351 38.000 0.136 0.000 1.343 193 I HN 0.275 nan 8.210 nan 0.000 0.458 194 K N 5.393 125.873 120.400 0.134 0.000 2.221 194 K HA 0.763 5.083 4.320 -0.000 0.000 0.258 194 K C -1.082 175.712 176.600 0.323 0.000 0.944 194 K CA -0.765 55.642 56.287 0.199 0.000 0.823 194 K CB 3.028 35.629 32.500 0.167 0.000 1.113 194 K HN 0.268 nan 8.250 nan 0.000 0.431 195 V N 1.323 121.398 119.914 0.268 0.000 2.914 195 V HA 0.392 4.512 4.120 -0.000 0.000 0.314 195 V C -1.106 174.874 176.094 -0.189 0.000 1.084 195 V CA -0.811 61.582 62.300 0.155 0.000 0.963 195 V CB 1.993 33.896 31.823 0.133 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.547 124.900 118.600 -0.411 0.000 2.660 196 c HA 0.552 5.122 4.570 -0.000 0.000 0.336 196 c C -2.760 171.088 174.090 -0.403 0.000 1.058 196 c CA -1.868 54.051 56.329 -0.685 0.000 1.368 196 c CB 1.128 42.758 42.510 -1.467 0.000 1.884 196 c HN 0.735 nan 8.230 nan 0.000 0.454 197 P HA 0.187 nan 4.420 nan 0.000 0.267 197 P C -0.960 176.300 177.300 -0.067 0.000 1.205 197 P CA 0.535 63.516 63.100 -0.198 0.000 0.765 197 P CB 0.717 32.277 31.700 -0.233 0.000 0.828 198 L N 3.530 124.792 121.223 0.065 0.000 2.317 198 L HA 0.391 4.731 4.340 -0.000 0.000 0.281 198 L C 1.341 178.224 176.870 0.022 0.000 1.024 198 L CA -0.947 53.869 54.840 -0.040 0.000 0.810 198 L CB 1.120 43.080 42.059 -0.165 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.115 118.576 118.700 -0.015 0.000 2.364 199 N HA 0.041 4.781 4.740 -0.000 0.000 0.264 199 N C 0.571 176.097 175.510 0.026 0.000 1.263 199 N CA -0.168 52.889 53.050 0.010 0.000 0.959 199 N CB 0.664 39.146 38.487 -0.007 0.000 1.204 199 N HN 0.644 nan 8.380 nan 0.000 0.550 200 T N -2.577 111.998 114.554 0.036 0.000 3.541 200 T HA -0.005 4.345 4.350 -0.000 0.000 0.255 200 T C 0.543 175.267 174.700 0.040 0.000 1.158 200 T CA 0.536 62.666 62.100 0.050 0.000 1.000 200 T CB -0.275 68.618 68.868 0.042 0.000 1.008 200 T HN 0.462 nan 8.240 nan 0.000 0.568 201 Q N -0.173 119.637 119.800 0.017 0.000 2.157 201 Q HA 0.168 4.508 4.340 -0.000 0.000 0.235 201 Q C 0.452 176.440 176.000 -0.021 0.000 0.803 201 Q CA 0.278 56.084 55.803 0.005 0.000 0.967 201 Q CB 0.755 29.488 28.738 -0.008 0.000 1.150 201 Q HN 0.676 nan 8.270 nan 0.000 0.482 202 T N 0.485 114.998 114.554 -0.069 0.000 4.897 202 T HA -0.135 4.215 4.350 -0.000 0.000 0.293 202 T C -0.365 174.214 174.700 -0.200 0.000 1.495 202 T CA 0.235 62.204 62.100 -0.219 0.000 2.723 202 T CB -1.300 67.483 68.868 -0.140 0.000 1.638 202 T HN 0.011 nan 8.240 nan 0.000 1.013 203 L N 1.124 122.266 121.223 -0.135 0.000 2.331 203 L HA 0.778 5.118 4.340 -0.000 0.000 0.275 203 L C 1.241 178.036 176.870 -0.125 0.000 1.022 203 L CA -0.071 54.703 54.840 -0.110 0.000 0.812 203 L CB 0.863 42.883 42.059 -0.066 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.707 110.430 108.800 -0.128 0.000 2.636 204 G HA2 0.366 4.326 3.960 -0.000 0.000 0.246 204 G HA3 0.366 4.326 3.960 -0.000 0.000 0.246 204 G C -0.566 174.266 174.900 -0.114 0.000 1.216 204 G CA -0.155 44.854 45.100 -0.152 0.000 0.854 204 G HN 0.635 nan 8.290 nan 0.000 0.572 205 I N 0.804 121.299 120.570 -0.125 0.000 2.563 205 I HA 0.478 4.648 4.170 -0.000 0.000 0.276 205 I C 0.823 176.879 176.117 -0.102 0.000 1.074 205 I CA 0.445 61.692 61.300 -0.089 0.000 1.124 205 I CB 0.457 38.418 38.000 -0.064 0.000 1.225 205 I HN 0.993 nan 8.210 nan 0.000 0.482 206 G N 4.787 113.536 108.800 -0.084 0.000 2.141 206 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.231 206 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.231 206 G C -0.094 174.749 174.900 -0.095 0.000 0.984 206 G CA -0.039 45.015 45.100 -0.076 0.000 0.660 206 G HN 1.012 nan 8.290 nan 0.000 0.525 207 c N -1.786 116.742 118.600 -0.120 0.000 3.312 207 c HA 0.779 5.349 4.570 -0.000 0.000 0.332 207 c C -0.471 173.555 174.090 -0.107 0.000 1.340 207 c CA -1.693 54.555 56.329 -0.136 0.000 1.265 207 c CB 1.192 43.512 42.510 -0.316 0.000 1.563 207 c HN 0.527 nan 8.230 nan 0.000 0.471 208 L N 2.278 123.482 121.223 -0.032 0.000 2.276 208 L HA 0.424 4.764 4.340 -0.000 0.000 0.286 208 L C 1.672 178.587 176.870 0.074 0.000 1.024 208 L CA 0.033 54.876 54.840 0.006 0.000 0.826 208 L CB 1.822 43.902 42.059 0.034 0.000 1.211 208 L HN 1.018 nan 8.230 nan 0.000 0.422 209 T N -2.749 111.809 114.554 0.006 0.000 3.093 209 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 209 T C 1.297 176.087 174.700 0.150 0.000 1.170 209 T CA 1.584 63.727 62.100 0.071 0.000 1.072 209 T CB -0.406 68.437 68.868 -0.043 0.000 0.863 209 T HN 0.645 nan 8.240 nan 0.000 0.562 210 T N 0.524 115.146 114.554 0.113 0.000 3.033 210 T HA 0.112 4.462 4.350 -0.000 0.000 0.248 210 T C 0.358 175.090 174.700 0.054 0.000 1.040 210 T CA 0.244 62.382 62.100 0.064 0.000 1.133 210 T CB 0.064 68.949 68.868 0.028 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.898 122.356 120.400 0.097 0.000 2.453 211 D HA 0.216 4.856 4.640 -0.000 0.000 0.238 211 D C 1.054 177.396 176.300 0.071 0.000 1.088 211 D CA -0.252 53.773 54.000 0.042 0.000 0.854 211 D CB 1.463 42.285 40.800 0.037 0.000 1.076 211 D HN 0.149 nan 8.370 nan 0.000 0.533 212 T N 0.637 115.064 114.554 -0.212 0.000 3.139 212 T HA -0.019 4.331 4.350 -0.000 0.000 0.267 212 T C 1.494 176.124 174.700 -0.116 0.000 1.164 212 T CA 0.633 62.387 62.100 -0.577 0.000 1.075 212 T CB -0.008 68.397 68.868 -0.772 0.000 0.904 212 T HN 0.289 nan 8.240 nan 0.000 0.540 213 A N 1.727 124.549 122.820 0.002 0.000 2.208 213 A HA 0.159 4.479 4.320 -0.000 0.000 0.209 213 A C 2.381 180.025 177.584 0.099 0.000 1.161 213 A CA 0.989 53.046 52.037 0.033 0.000 0.782 213 A CB -0.636 18.372 19.000 0.013 0.000 0.816 213 A HN 0.676 nan 8.150 nan 0.000 0.477 214 T N -4.064 110.607 114.554 0.195 0.000 3.054 214 T HA 0.364 4.714 4.350 -0.000 0.000 0.255 214 T C 0.308 175.130 174.700 0.205 0.000 1.035 214 T CA -0.460 61.738 62.100 0.164 0.000 0.941 214 T CB -0.415 68.522 68.868 0.115 0.000 1.026 214 T HN 0.010 nan 8.240 nan 0.000 0.533 215 F N 2.949 122.884 119.950 -0.025 0.000 2.472 215 F HA 0.432 4.959 4.527 -0.000 0.000 0.312 215 F C 0.857 176.644 175.800 -0.021 0.000 1.256 215 F CA -0.981 57.003 58.000 -0.027 0.000 1.275 215 F CB 0.385 39.372 39.000 -0.022 0.000 1.228 215 F HN 0.062 nan 8.300 nan 0.000 0.567 216 E N 0.719 120.985 120.200 0.110 0.000 2.129 216 E HA 0.155 4.505 4.350 -0.000 0.000 0.268 216 E C -0.886 175.771 176.600 0.095 0.000 0.900 216 E CA -0.564 55.871 56.400 0.058 0.000 0.755 216 E CB 1.240 30.930 29.700 -0.016 0.000 1.117 216 E HN 0.498 nan 8.360 nan 0.000 0.410 217 E N 1.926 122.176 120.200 0.084 0.000 2.290 217 E HA 0.140 4.490 4.350 -0.000 0.000 0.277 217 E C 0.530 177.171 176.600 0.068 0.000 1.035 217 E CA -0.190 56.258 56.400 0.080 0.000 0.873 217 E CB 0.664 30.400 29.700 0.060 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.347 121.310 119.914 0.083 0.000 3.253 218 V HA 0.686 4.806 4.120 -0.000 0.000 0.320 218 V C -0.110 176.027 176.094 0.073 0.000 1.442 218 V CA 0.209 62.555 62.300 0.077 0.000 1.097 218 V CB 0.250 32.133 31.823 0.101 0.000 1.008 218 V HN 0.526 nan 8.190 nan 0.000 0.463 219 A N -0.296 122.564 122.820 0.066 0.000 2.521 219 A HA 0.638 4.958 4.320 -0.000 0.000 0.298 219 A C -0.376 177.234 177.584 0.044 0.000 1.044 219 A CA -0.014 52.055 52.037 0.054 0.000 0.911 219 A CB 0.795 19.834 19.000 0.064 0.000 1.376 219 A HN 0.229 nan 8.150 nan 0.000 0.392 220 T N 2.292 116.866 114.554 0.034 0.000 3.053 220 T HA 0.589 4.939 4.350 -0.000 0.000 0.363 220 T C 0.540 175.254 174.700 0.023 0.000 1.239 220 T CA 0.737 62.853 62.100 0.027 0.000 1.071 220 T CB 0.641 69.524 68.868 0.024 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.594 125.426 122.820 0.021 0.000 2.648 221 A HA -0.120 4.200 4.320 -0.000 0.000 0.297 221 A C 0.383 177.978 177.584 0.019 0.000 1.467 221 A CA 0.343 52.390 52.037 0.017 0.000 0.731 221 A CB -1.356 17.654 19.000 0.016 0.000 1.085 221 A HN 0.603 nan 8.150 nan 0.000 0.437 222 E N -0.301 119.910 120.200 0.018 0.000 2.254 222 E HA 0.425 4.775 4.350 -0.000 0.000 0.261 222 E C 0.847 177.453 176.600 0.009 0.000 1.051 222 E CA -0.674 55.735 56.400 0.016 0.000 0.902 222 E CB 0.702 30.411 29.700 0.015 0.000 1.168 222 E HN 0.470 nan 8.360 nan 0.000 0.423 223 K N -0.201 120.204 120.400 0.008 0.000 2.352 223 K HA 0.165 4.485 4.320 -0.000 0.000 0.194 223 K C -0.075 176.512 176.600 -0.022 0.000 1.038 223 K CA 0.078 56.365 56.287 0.001 0.000 1.023 223 K CB 0.453 32.963 32.500 0.016 0.000 0.840 223 K HN 0.146 nan 8.250 nan 0.000 0.519 224 L N 0.219 121.426 121.223 -0.026 0.000 2.588 224 L HA 0.349 4.689 4.340 -0.000 0.000 0.263 224 L C -1.998 174.848 176.870 -0.039 0.000 0.935 224 L CA -0.589 54.219 54.840 -0.054 0.000 0.891 224 L CB 2.267 44.282 42.059 -0.073 0.000 1.318 224 L HN -0.327 nan 8.230 nan 0.000 0.409 225 V N 6.308 126.196 119.914 -0.045 0.000 2.668 225 V HA 0.499 4.619 4.120 -0.000 0.000 0.304 225 V C -0.492 175.585 176.094 -0.028 0.000 1.071 225 V CA -0.331 61.958 62.300 -0.018 0.000 0.894 225 V CB 2.092 33.927 31.823 0.019 0.000 1.008 225 V HN 0.614 nan 8.190 nan 0.000 0.425 226 I N 4.293 124.847 120.570 -0.026 0.000 2.347 226 I HA 0.320 4.490 4.170 -0.000 0.000 0.283 226 I C 0.305 176.438 176.117 0.026 0.000 1.058 226 I CA -0.089 61.193 61.300 -0.031 0.000 1.202 226 I CB 1.500 39.467 38.000 -0.055 0.000 1.386 226 I HN 0.573 nan 8.210 nan 0.000 0.475 227 T N 3.477 118.080 114.554 0.080 0.000 2.889 227 T HA 0.204 4.554 4.350 -0.000 0.000 0.291 227 T C -0.320 174.354 174.700 -0.044 0.000 0.995 227 T CA -0.515 61.640 62.100 0.092 0.000 1.092 227 T CB 1.590 70.618 68.868 0.266 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.012 122.367 120.400 -0.076 0.000 2.757 228 D HA 0.463 5.103 4.640 -0.000 0.000 0.249 228 D C -0.955 175.254 176.300 -0.152 0.000 1.168 228 D CA -0.450 53.452 54.000 -0.163 0.000 0.870 228 D CB 1.913 42.667 40.800 -0.076 0.000 1.411 228 D HN 0.314 nan 8.370 nan 0.000 0.525 229 V N 1.632 121.393 119.914 -0.255 0.000 3.046 229 V HA 0.374 4.494 4.120 -0.000 0.000 0.316 229 V C 0.513 176.575 176.094 -0.053 0.000 1.104 229 V CA -1.112 61.141 62.300 -0.077 0.000 1.006 229 V CB 1.772 33.639 31.823 0.073 0.000 1.058 229 V HN 0.399 nan 8.190 nan 0.000 0.440 230 V N 2.343 122.290 119.914 0.055 0.000 2.506 230 V HA -0.036 4.084 4.120 -0.000 0.000 0.296 230 V C 0.521 176.605 176.094 -0.017 0.000 1.004 230 V CA 0.404 62.720 62.300 0.027 0.000 1.150 230 V CB -0.649 31.213 31.823 0.065 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.640 125.012 120.400 -0.046 0.000 2.525 231 D HA 0.192 4.832 4.640 -0.000 0.000 0.235 231 D C 1.161 177.441 176.300 -0.033 0.000 1.137 231 D CA 1.623 55.588 54.000 -0.059 0.000 0.868 231 D CB 1.010 41.783 40.800 -0.046 0.000 1.180 231 D HN 1.030 nan 8.370 nan 0.000 0.465 232 G N 1.092 109.869 108.800 -0.039 0.000 2.212 232 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.255 232 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.255 232 G C -0.202 174.699 174.900 0.002 0.000 1.062 232 G CA 0.001 45.095 45.100 -0.011 0.000 0.815 232 G HN 0.462 nan 8.290 nan 0.000 0.497 233 V N 0.286 120.180 119.914 -0.034 0.000 2.733 233 V HA 0.448 4.568 4.120 -0.000 0.000 0.306 233 V C -0.127 175.921 176.094 -0.077 0.000 1.084 233 V CA -1.601 60.708 62.300 0.015 0.000 0.905 233 V CB 1.925 33.833 31.823 0.141 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.351 121.139 118.700 0.147 0.000 2.530 234 N HA 0.440 5.181 4.740 -0.000 0.000 0.277 234 N C -0.716 175.077 175.510 0.472 0.000 1.168 234 N CA -0.089 53.142 53.050 0.301 0.000 0.979 234 N CB 0.784 39.691 38.487 0.698 0.000 1.141 234 N HN 0.770 nan 8.380 nan 0.000 0.459 235 H N -0.120 119.167 119.070 0.363 0.000 2.759 235 H HA 0.203 4.759 4.556 -0.000 0.000 0.354 235 H C -0.453 174.910 175.328 0.059 0.000 1.074 235 H CA -0.812 55.347 56.048 0.186 0.000 1.226 235 H CB 2.460 32.401 29.762 0.297 0.000 1.648 235 H HN 0.220 nan 8.280 nan 0.000 0.529 236 K N 3.132 123.574 120.400 0.069 0.000 2.297 236 K HA 0.186 4.506 4.320 -0.000 0.000 0.286 236 K C -0.967 175.694 176.600 0.103 0.000 1.053 236 K CA -0.577 55.736 56.287 0.044 0.000 0.940 236 K CB 0.775 33.317 32.500 0.071 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.418 124.614 121.223 -0.045 0.000 2.334 237 L HA 0.319 4.659 4.340 -0.000 0.000 0.275 237 L C -0.981 175.932 176.870 0.072 0.000 1.036 237 L CA 0.032 54.879 54.840 0.011 0.000 0.807 237 L CB 1.651 43.588 42.059 -0.203 0.000 1.231 237 L HN 0.630 nan 8.230 nan 0.000 0.438 238 D N 3.145 123.604 120.400 0.097 0.000 2.378 238 D HA 0.414 5.054 4.640 -0.000 0.000 0.265 238 D C -1.200 175.095 176.300 -0.009 0.000 1.229 238 D CA -0.231 53.749 54.000 -0.033 0.000 0.914 238 D CB 0.840 41.497 40.800 -0.237 0.000 1.140 238 D HN 0.248 nan 8.370 nan 0.000 0.516 239 V N 1.474 121.387 119.914 -0.001 0.000 3.109 239 V HA 0.471 4.591 4.120 -0.000 0.000 0.317 239 V C 1.216 177.300 176.094 -0.017 0.000 1.074 239 V CA -0.710 61.594 62.300 0.007 0.000 1.033 239 V CB 1.715 33.549 31.823 0.017 0.000 1.111 239 V HN 0.651 nan 8.190 nan 0.000 0.458 240 T N -2.447 112.100 114.554 -0.012 0.000 3.540 240 T HA 0.063 4.413 4.350 -0.000 0.000 0.269 240 T C 1.269 175.959 174.700 -0.016 0.000 1.481 240 T CA 0.165 62.254 62.100 -0.020 0.000 1.224 240 T CB -0.579 68.280 68.868 -0.015 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.529 114.014 114.554 -0.018 0.000 2.882 241 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 241 T C 2.137 176.827 174.700 -0.016 0.000 1.104 241 T CA 1.165 63.255 62.100 -0.017 0.000 1.118 241 T CB -0.635 68.223 68.868 -0.018 0.000 0.831 241 T HN 0.656 nan 8.240 nan 0.000 0.529 242 A N 2.013 124.823 122.820 -0.017 0.000 1.858 242 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 242 A C 2.703 180.280 177.584 -0.011 0.000 1.190 242 A CA 2.350 54.379 52.037 -0.015 0.000 0.617 242 A CB -1.235 17.756 19.000 -0.015 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.194 109.354 114.554 -0.010 0.000 3.040 243 T HA 0.292 4.642 4.350 -0.000 0.000 0.250 243 T C 0.317 175.012 174.700 -0.010 0.000 1.058 243 T CA 0.271 62.366 62.100 -0.008 0.000 0.988 243 T CB -0.620 68.245 68.868 -0.004 0.000 0.993 243 T HN 0.323 nan 8.240 nan 0.000 0.519 244 c N 0.893 119.485 118.600 -0.012 0.000 2.667 244 c HA 0.814 5.384 4.570 -0.000 0.000 0.323 244 c C -0.078 173.999 174.090 -0.021 0.000 1.214 244 c CA -0.489 55.831 56.329 -0.015 0.000 1.721 244 c CB 1.899 44.404 42.510 -0.009 0.000 2.275 244 c HN 0.454 nan 8.230 nan 0.000 0.491 245 T N 2.270 116.806 114.554 -0.029 0.000 2.879 245 T HA 0.529 4.879 4.350 -0.000 0.000 0.290 245 T C -1.038 173.632 174.700 -0.049 0.000 0.993 245 T CA -0.071 62.006 62.100 -0.039 0.000 0.975 245 T CB 0.902 69.743 68.868 -0.044 0.000 0.981 245 T HN 0.582 nan 8.240 nan 0.000 0.439 246 I N 4.909 125.444 120.570 -0.059 0.000 2.433 246 I HA 0.668 4.838 4.170 -0.000 0.000 0.292 246 I C -0.646 175.388 176.117 -0.138 0.000 1.001 246 I CA -0.932 60.317 61.300 -0.084 0.000 1.119 246 I CB 0.826 38.782 38.000 -0.074 0.000 1.289 246 I HN 0.632 nan 8.210 nan 0.000 0.438 247 R N 4.929 125.350 120.500 -0.132 0.000 2.750 247 R HA 0.382 4.722 4.340 -0.000 0.000 0.281 247 R C -1.149 175.085 176.300 -0.110 0.000 0.972 247 R CA -0.887 55.130 56.100 -0.139 0.000 0.912 247 R CB 1.346 31.588 30.300 -0.095 0.000 1.187 247 R HN 0.603 nan 8.270 nan 0.000 0.464 248 N N 2.273 120.901 118.700 -0.120 0.000 2.439 248 N HA 0.170 4.910 4.740 -0.000 0.000 0.243 248 N C -1.015 174.549 175.510 0.089 0.000 1.088 248 N CA -0.478 52.582 53.050 0.016 0.000 0.940 248 N CB 0.604 39.052 38.487 -0.064 0.000 1.180 248 N HN 0.494 nan 8.380 nan 0.000 0.505 249 c N 3.083 121.781 118.600 0.163 0.000 2.376 249 c HA 0.469 5.039 4.570 -0.000 0.000 0.335 249 c C 0.074 174.355 174.090 0.317 0.000 1.229 249 c CA -1.063 55.411 56.329 0.242 0.000 1.867 249 c CB 1.047 43.722 42.510 0.276 0.000 2.319 249 c HN 0.530 nan 8.230 nan 0.000 0.515 250 K N 2.180 122.736 120.400 0.260 0.000 2.235 250 K HA 0.368 4.688 4.320 -0.000 0.000 0.266 250 K C -0.166 176.473 176.600 0.065 0.000 0.980 250 K CA -0.366 56.012 56.287 0.151 0.000 0.849 250 K CB 2.176 34.725 32.500 0.082 0.000 1.098 250 K HN 0.745 nan 8.250 nan 0.000 0.445 251 K N 2.370 122.679 120.400 -0.152 0.000 2.627 251 K HA 0.478 4.798 4.320 -0.000 0.000 0.269 251 K C -0.022 176.357 176.600 -0.368 0.000 1.029 251 K CA -0.346 55.584 56.287 -0.595 0.000 1.026 251 K CB 0.482 32.474 32.500 -0.847 0.000 1.350 251 K HN 0.427 nan 8.250 nan 0.000 0.506 252 L N -2.241 118.723 121.223 -0.431 0.000 2.107 252 L HA 0.150 4.490 4.340 -0.000 0.000 0.321 252 L C -0.585 176.142 176.870 -0.238 0.000 0.558 252 L CA 0.787 55.483 54.840 -0.239 0.000 1.198 252 L CB -0.815 41.171 42.059 -0.122 0.000 1.704 252 L HN 0.836 nan 8.230 nan 0.000 0.332 253 G N 1.567 110.257 108.800 -0.184 0.000 2.971 253 G HA2 0.334 4.294 3.960 -0.000 0.000 0.227 253 G HA3 0.334 4.294 3.960 -0.000 0.000 0.227 253 G C -2.639 172.140 174.900 -0.202 0.000 1.214 253 G CA 0.529 45.511 45.100 -0.196 0.000 0.854 253 G HN 0.613 nan 8.290 nan 0.000 0.566 254 P HA 0.473 nan 4.420 nan 0.000 0.310 254 P C -0.996 176.245 177.300 -0.097 0.000 1.292 254 P CA -1.012 62.012 63.100 -0.126 0.000 0.861 254 P CB 1.710 33.351 31.700 -0.097 0.000 1.337 255 R N 0.987 121.453 120.500 -0.057 0.000 2.295 255 R HA 0.259 4.599 4.340 -0.000 0.000 0.324 255 R C 0.258 176.544 176.300 -0.023 0.000 0.968 255 R CA -0.440 55.637 56.100 -0.038 0.000 0.837 255 R CB 0.558 30.853 30.300 -0.008 0.000 1.133 255 R HN 0.416 nan 8.270 nan 0.000 0.450 256 E N 2.388 122.565 120.200 -0.038 0.000 2.303 256 E HA 0.100 4.450 4.350 -0.000 0.000 0.211 256 E C 0.033 176.622 176.600 -0.019 0.000 1.223 256 E CA -0.003 56.383 56.400 -0.023 0.000 1.344 256 E CB 0.016 29.690 29.700 -0.042 0.000 1.299 256 E HN 0.450 nan 8.360 nan 0.000 0.441 257 N N -0.614 118.089 118.700 0.005 0.000 2.936 257 N HA -0.004 4.736 4.740 -0.000 0.000 0.165 257 N C 0.551 176.122 175.510 0.102 0.000 1.621 257 N CA -0.429 52.639 53.050 0.030 0.000 1.214 257 N CB -0.159 38.313 38.487 -0.025 0.000 0.959 257 N HN 0.041 nan 8.380 nan 0.000 0.573 258 V N 1.424 121.391 119.914 0.088 0.000 3.221 258 V HA 0.122 4.242 4.120 -0.000 0.000 0.253 258 V C -0.226 175.934 176.094 0.110 0.000 1.630 258 V CA 1.082 63.446 62.300 0.106 0.000 1.549 258 V CB 0.127 31.996 31.823 0.078 0.000 1.018 258 V HN 0.697 nan 8.190 nan 0.000 0.534 259 A N 5.450 128.342 122.820 0.120 0.000 3.044 259 A HA 0.523 4.843 4.320 -0.000 0.000 0.289 259 A C -0.783 176.865 177.584 0.107 0.000 1.236 259 A CA -0.202 51.900 52.037 0.108 0.000 0.871 259 A CB 0.550 19.622 19.000 0.120 0.000 1.424 259 A HN 1.181 nan 8.150 nan 0.000 0.564 260 V N 2.797 122.768 119.914 0.094 0.000 2.475 260 V HA -0.007 4.113 4.120 -0.000 0.000 0.292 260 V C 0.369 176.517 176.094 0.091 0.000 1.003 260 V CA 1.090 63.447 62.300 0.095 0.000 1.120 260 V CB -0.318 31.555 31.823 0.084 0.000 0.937 260 V HN 0.592 nan 8.190 nan 0.000 0.476 261 I N 5.754 126.387 120.570 0.104 0.000 2.321 261 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 261 I C 0.082 176.263 176.117 0.107 0.000 0.998 261 I CA -0.484 60.872 61.300 0.094 0.000 1.227 261 I CB 1.272 39.327 38.000 0.091 0.000 1.368 261 I HN 0.507 nan 8.210 nan 0.000 0.466 262 Q N 6.123 125.979 119.800 0.092 0.000 2.296 262 Q HA 0.398 4.738 4.340 -0.000 0.000 0.257 262 Q C -0.623 175.444 176.000 0.111 0.000 0.942 262 Q CA -0.497 55.370 55.803 0.106 0.000 0.939 262 Q CB 2.215 31.003 28.738 0.084 0.000 1.198 262 Q HN 0.410 nan 8.270 nan 0.000 0.429 263 V N 0.745 120.748 119.914 0.148 0.000 2.435 263 V HA 0.806 4.926 4.120 -0.000 0.000 0.290 263 V C 0.773 176.969 176.094 0.170 0.000 1.030 263 V CA -0.127 62.266 62.300 0.155 0.000 0.881 263 V CB 0.788 32.719 31.823 0.179 0.000 0.983 263 V HN 0.971 nan 8.190 nan 0.000 0.445 264 G N 2.768 111.655 108.800 0.144 0.000 2.796 264 G HA2 0.346 4.306 3.960 -0.000 0.000 0.226 264 G HA3 0.346 4.306 3.960 -0.000 0.000 0.226 264 G C 0.580 175.611 174.900 0.218 0.000 1.381 264 G CA -0.084 45.074 45.100 0.096 0.000 0.867 264 G HN 2.429 nan 8.290 nan 0.000 0.552 265 G N -1.312 107.588 108.800 0.166 0.000 2.833 265 G HA2 0.328 4.288 3.960 -0.000 0.000 0.260 265 G HA3 0.328 4.288 3.960 -0.000 0.000 0.260 265 G C 0.899 175.895 174.900 0.161 0.000 1.412 265 G CA 1.878 47.168 45.100 0.317 0.000 0.986 265 G HN 3.103 nan 8.290 nan 0.000 0.556 266 S N 1.175 116.972 115.700 0.162 0.000 2.305 266 S HA 0.456 4.926 4.470 -0.000 0.000 0.208 266 S C -1.045 173.601 174.600 0.077 0.000 0.797 266 S CA 0.621 58.874 58.200 0.088 0.000 1.007 266 S CB 0.351 63.593 63.200 0.070 0.000 1.334 266 S HN 1.630 nan 8.310 nan 0.000 0.380 267 D N 2.064 122.500 120.400 0.060 0.000 2.329 267 D HA 0.619 5.259 4.640 -0.000 0.000 0.246 267 D C -0.152 176.148 176.300 0.002 0.000 1.111 267 D CA -0.638 53.379 54.000 0.030 0.000 0.941 267 D CB 1.458 42.277 40.800 0.032 0.000 1.169 267 D HN 0.453 nan 8.370 nan 0.000 0.441 268 V N 0.802 120.695 119.914 -0.035 0.000 2.697 268 V HA 0.257 4.377 4.120 -0.000 0.000 0.300 268 V C -0.545 175.525 176.094 -0.039 0.000 1.115 268 V CA -0.745 61.537 62.300 -0.031 0.000 0.912 268 V CB 1.566 33.369 31.823 -0.033 0.000 1.024 268 V HN 0.514 nan 8.190 nan 0.000 0.431 269 L N 4.005 125.217 121.223 -0.018 0.000 2.341 269 L HA 0.691 5.031 4.340 -0.000 0.000 0.278 269 L C -1.088 175.780 176.870 -0.003 0.000 1.005 269 L CA -0.619 54.214 54.840 -0.012 0.000 0.818 269 L CB 2.238 44.299 42.059 0.003 0.000 1.259 269 L HN 0.517 nan 8.230 nan 0.000 0.418 270 D N 3.805 124.204 120.400 -0.003 0.000 2.256 270 D HA 0.326 4.966 4.640 -0.000 0.000 0.240 270 D C 0.802 177.112 176.300 0.017 0.000 1.062 270 D CA -0.214 53.788 54.000 0.004 0.000 0.832 270 D CB 2.487 43.287 40.800 -0.000 0.000 1.135 270 D HN 0.511 nan 8.370 nan 0.000 0.484 271 I N -1.419 119.164 120.570 0.022 0.000 4.154 271 I HA 0.120 4.290 4.170 -0.000 0.000 0.334 271 I C -0.020 176.118 176.117 0.036 0.000 1.371 271 I CA -0.180 61.144 61.300 0.039 0.000 1.110 271 I CB 0.454 38.480 38.000 0.042 0.000 1.085 271 I HN 0.057 nan 8.210 nan 0.000 0.398 272 T N -0.512 114.054 114.554 0.020 0.000 2.837 272 T HA 0.677 5.027 4.350 -0.000 0.000 0.285 272 T C 1.060 175.771 174.700 0.018 0.000 0.984 272 T CA -0.108 62.001 62.100 0.016 0.000 1.049 272 T CB 2.574 71.445 68.868 0.004 0.000 0.947 272 T HN 0.186 nan 8.240 nan 0.000 0.472 273 A N 2.099 124.931 122.820 0.021 0.000 2.067 273 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 273 A C 1.265 178.852 177.584 0.005 0.000 1.156 273 A CA 0.707 52.753 52.037 0.016 0.000 0.683 273 A CB -0.573 18.438 19.000 0.018 0.000 0.808 273 A HN 0.969 nan 8.150 nan 0.000 0.455 274 D N -0.935 119.465 120.400 0.001 0.000 2.469 274 D HA 0.276 4.916 4.640 -0.000 0.000 0.278 274 D C -2.155 174.144 176.300 -0.002 0.000 1.231 274 D CA -0.843 53.155 54.000 -0.003 0.000 1.075 274 D CB 0.304 41.100 40.800 -0.007 0.000 1.121 274 D HN 0.111 nan 8.370 nan 0.000 0.571 275 P HA 0.144 nan 4.420 nan 0.000 0.308 275 P C 0.826 178.124 177.300 -0.003 0.000 1.311 275 P CA 0.537 63.635 63.100 -0.002 0.000 1.044 275 P CB 0.738 32.437 31.700 -0.002 0.000 1.561 276 T N -3.678 110.874 114.554 -0.004 0.000 2.976 276 T HA 0.091 4.441 4.350 -0.000 0.000 0.257 276 T C 0.996 175.693 174.700 -0.005 0.000 1.051 276 T CA 0.984 63.081 62.100 -0.005 0.000 1.141 276 T CB -0.872 67.992 68.868 -0.006 0.000 0.881 276 T HN -0.098 nan 8.240 nan 0.000 0.461 277 T N 1.841 116.391 114.554 -0.006 0.000 2.929 277 T HA 0.705 5.055 4.350 -0.000 0.000 0.284 277 T C -0.905 173.792 174.700 -0.004 0.000 1.014 277 T CA -0.471 61.625 62.100 -0.006 0.000 1.051 277 T CB 1.389 70.252 68.868 -0.009 0.000 1.028 277 T HN 0.465 nan 8.240 nan 0.000 0.485 278 A N 4.220 127.038 122.820 -0.005 0.000 2.457 278 A HA 0.684 5.004 4.320 -0.000 0.000 0.283 278 A C -2.805 174.777 177.584 -0.003 0.000 1.166 278 A CA -1.273 50.762 52.037 -0.003 0.000 0.740 278 A CB 0.781 19.780 19.000 -0.002 0.000 1.181 278 A HN 0.563 nan 8.150 nan 0.000 0.446 279 P HA 0.531 nan 4.420 nan 0.000 0.303 279 P C -1.397 175.903 177.300 -0.000 0.000 1.350 279 P CA -0.372 62.725 63.100 -0.005 0.000 0.880 279 P CB 1.707 33.400 31.700 -0.011 0.000 1.018 280 Q N 1.907 121.707 119.800 -0.000 0.000 2.394 280 Q HA 0.364 4.704 4.340 -0.000 0.000 0.259 280 Q C 0.146 176.147 176.000 0.003 0.000 1.021 280 Q CA -0.087 55.718 55.803 0.003 0.000 0.805 280 Q CB 1.838 30.578 28.738 0.003 0.000 1.226 280 Q HN 0.575 nan 8.270 nan 0.000 0.476 281 T N -1.650 112.908 114.554 0.007 0.000 2.948 281 T HA 0.404 4.754 4.350 -0.000 0.000 0.285 281 T C 0.962 175.671 174.700 0.014 0.000 1.019 281 T CA -0.713 61.391 62.100 0.007 0.000 1.013 281 T CB 1.492 70.364 68.868 0.006 0.000 1.117 281 T HN 0.223 nan 8.240 nan 0.000 0.533 282 E N 0.656 120.866 120.200 0.016 0.000 2.152 282 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 282 E C 1.720 178.341 176.600 0.035 0.000 0.983 282 E CA 0.622 57.036 56.400 0.023 0.000 0.818 282 E CB -0.053 29.662 29.700 0.024 0.000 0.758 282 E HN 0.555 nan 8.360 nan 0.000 0.467 283 R N 0.518 121.040 120.500 0.038 0.000 2.535 283 R HA 0.182 4.522 4.340 -0.000 0.000 0.233 283 R C 0.797 177.128 176.300 0.052 0.000 1.202 283 R CA 0.060 56.191 56.100 0.052 0.000 1.205 283 R CB -0.802 29.528 30.300 0.051 0.000 1.153 283 R HN 0.091 nan 8.270 nan 0.000 0.512 284 M N 2.056 121.681 119.600 0.043 0.000 1.949 284 M HA 0.293 4.773 4.480 -0.000 0.000 0.234 284 M C -0.895 175.427 176.300 0.037 0.000 0.855 284 M CA -0.377 54.948 55.300 0.042 0.000 0.800 284 M CB 0.953 33.572 32.600 0.032 0.000 1.697 284 M HN 0.109 nan 8.290 nan 0.000 0.357 285 M N 1.324 120.951 119.600 0.044 0.000 2.494 285 M HA 0.668 5.148 4.480 -0.000 0.000 0.300 285 M C -0.899 175.425 176.300 0.039 0.000 1.189 285 M CA -0.613 54.709 55.300 0.035 0.000 0.982 285 M CB 1.817 34.439 32.600 0.036 0.000 1.534 285 M HN 0.608 nan 8.290 nan 0.000 0.488 286 R N 1.634 122.151 120.500 0.028 0.000 2.604 286 R HA 0.729 5.069 4.340 -0.000 0.000 0.281 286 R C -2.272 174.043 176.300 0.025 0.000 1.020 286 R CA -0.532 55.590 56.100 0.036 0.000 0.899 286 R CB 1.966 32.288 30.300 0.037 0.000 1.205 286 R HN 0.993 nan 8.270 nan 0.000 0.450 287 I N 2.701 123.292 120.570 0.034 0.000 2.569 287 I HA 0.257 4.427 4.170 -0.000 0.000 0.296 287 I C -0.194 175.941 176.117 0.030 0.000 1.028 287 I CA -1.018 60.294 61.300 0.019 0.000 1.082 287 I CB 2.226 40.228 38.000 0.003 0.000 1.264 287 I HN 0.617 nan 8.210 nan 0.000 0.429 288 N N 5.624 124.338 118.700 0.022 0.000 2.411 288 N HA 0.031 4.771 4.740 -0.000 0.000 0.259 288 N C -0.621 174.909 175.510 0.033 0.000 1.103 288 N CA -0.455 52.619 53.050 0.041 0.000 0.954 288 N CB 0.862 39.366 38.487 0.029 0.000 1.085 288 N HN 0.481 nan 8.380 nan 0.000 0.485 289 W N 6.101 127.324 121.300 -0.128 0.000 2.381 289 W HA 0.029 4.689 4.660 -0.000 0.000 0.321 289 W C -0.248 176.179 176.519 -0.153 0.000 1.407 289 W CA 0.188 57.411 57.345 -0.202 0.000 1.274 289 W CB 0.493 29.812 29.460 -0.236 0.000 1.310 289 W HN 0.685 nan 8.180 nan 0.000 0.551 290 K N 4.407 124.497 120.400 -0.517 0.000 2.572 290 K HA 0.277 4.597 4.320 -0.000 0.000 0.234 290 K C -0.077 176.188 176.600 -0.560 0.000 1.374 290 K CA -0.244 55.849 56.287 -0.324 0.000 0.771 290 K CB 0.458 32.848 32.500 -0.182 0.000 1.738 290 K HN 0.063 nan 8.250 nan 0.000 0.388 291 K N 0.137 120.180 120.400 -0.594 0.000 2.482 291 K HA 0.171 4.491 4.320 -0.000 0.000 0.257 291 K C 0.253 176.523 176.600 -0.549 0.000 0.969 291 K CA -0.517 55.474 56.287 -0.493 0.000 0.842 291 K CB 1.337 33.769 32.500 -0.114 0.000 1.359 291 K HN 0.191 nan 8.250 nan 0.000 0.441 292 W N -0.141 120.899 121.300 -0.433 0.000 2.388 292 W HA -0.093 4.567 4.660 -0.000 0.000 0.294 292 W C 1.617 178.107 176.519 -0.050 0.000 1.212 292 W CA 0.387 57.538 57.345 -0.323 0.000 1.271 292 W CB -0.030 29.266 29.460 -0.273 0.000 1.126 292 W HN 0.707 nan 8.180 nan 0.000 0.535 293 W N 0.347 121.777 121.300 0.217 0.000 2.338 293 W HA -0.295 4.365 4.660 -0.000 0.000 0.304 293 W C 2.669 179.438 176.519 0.417 0.000 1.212 293 W CA 1.858 59.382 57.345 0.297 0.000 1.264 293 W CB -0.693 28.900 29.460 0.221 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.265 120.298 119.800 0.388 0.000 2.084 294 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 294 Q C 1.885 178.002 176.000 0.194 0.000 0.978 294 Q CA 2.497 58.435 55.803 0.226 0.000 0.844 294 Q CB -0.714 28.027 28.738 0.005 0.000 0.898 294 Q HN 0.143 nan 8.270 nan 0.000 0.426 295 V N 0.275 120.212 119.914 0.039 0.000 2.252 295 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 295 V C 2.023 178.132 176.094 0.025 0.000 1.056 295 V CA 2.191 64.455 62.300 -0.059 0.000 1.022 295 V CB -0.798 30.877 31.823 -0.246 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.276 118.747 119.950 0.121 0.000 2.134 296 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 296 F C 2.313 178.128 175.800 0.025 0.000 1.097 296 F CA 1.892 59.920 58.000 0.047 0.000 1.264 296 F CB -0.747 38.188 39.000 -0.107 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.237 120.695 120.300 0.264 0.000 2.128 297 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 297 Y C 2.671 178.616 175.900 0.076 0.000 1.154 297 Y CA 2.067 60.259 58.100 0.154 0.000 1.149 297 Y CB -1.246 37.307 38.460 0.156 0.000 0.976 297 Y HN -0.052 nan 8.280 nan 0.000 0.505 298 T N -0.692 114.014 114.554 0.254 0.000 2.708 298 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 298 T C 2.124 176.963 174.700 0.230 0.000 1.037 298 T CA 1.552 63.791 62.100 0.231 0.000 1.146 298 T CB -0.753 68.254 68.868 0.231 0.000 0.865 298 T HN 0.096 nan 8.240 nan 0.000 0.435 299 V N 1.141 121.152 119.914 0.162 0.000 2.332 299 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 299 V C 2.606 178.794 176.094 0.157 0.000 1.055 299 V CA 1.424 63.819 62.300 0.160 0.000 1.038 299 V CB -0.662 31.225 31.823 0.107 0.000 0.651 299 V HN 0.315 nan 8.190 nan 0.000 0.450 300 V N -0.081 119.838 119.914 0.009 0.000 2.283 300 V HA -0.218 3.902 4.120 -0.000 0.000 0.243 300 V C 2.395 178.475 176.094 -0.023 0.000 1.039 300 V CA 2.169 64.362 62.300 -0.179 0.000 1.016 300 V CB -0.629 30.874 31.823 -0.533 0.000 0.650 300 V HN 0.579 nan 8.190 nan 0.000 0.449 301 D N -0.993 119.371 120.400 -0.060 0.000 2.311 301 D HA -0.180 4.460 4.640 -0.000 0.000 0.212 301 D C 0.760 176.833 176.300 -0.377 0.000 0.972 301 D CA 1.301 55.174 54.000 -0.211 0.000 0.887 301 D CB -0.011 40.598 40.800 -0.318 0.000 0.915 301 D HN 0.666 nan 8.370 nan 0.000 0.497 302 Y N -1.227 119.150 120.300 0.128 0.000 2.696 302 Y HA 0.136 4.686 4.550 -0.000 0.000 0.255 302 Y C 1.619 177.614 175.900 0.158 0.000 1.103 302 Y CA -0.552 57.628 58.100 0.134 0.000 1.126 302 Y CB 0.698 39.219 38.460 0.101 0.000 1.197 302 Y HN -0.247 nan 8.280 nan 0.000 0.574 303 V N -0.300 119.801 119.914 0.311 0.000 2.287 303 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 303 V C 1.823 178.089 176.094 0.287 0.000 1.053 303 V CA 2.185 64.655 62.300 0.284 0.000 1.027 303 V CB -0.314 31.707 31.823 0.330 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.056 118.865 118.700 0.368 0.000 2.188 304 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 304 N C 1.950 177.576 175.510 0.192 0.000 1.018 304 N CA 1.164 54.393 53.050 0.299 0.000 0.858 304 N CB -0.349 38.332 38.487 0.323 0.000 0.989 304 N HN 0.500 nan 8.380 nan 0.000 0.426 305 Q N 0.969 120.904 119.800 0.224 0.000 2.084 305 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 305 Q C 2.333 178.411 176.000 0.129 0.000 0.978 305 Q CA 0.790 56.695 55.803 0.170 0.000 0.844 305 Q CB -0.316 28.544 28.738 0.202 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.259 120.921 120.570 0.153 0.000 2.252 306 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 306 I C 2.106 178.295 176.117 0.120 0.000 1.102 306 I CA 0.604 61.978 61.300 0.125 0.000 1.385 306 I CB -0.240 37.842 38.000 0.137 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.612 121.248 120.570 0.109 0.000 2.252 307 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 307 I C 2.567 178.746 176.117 0.105 0.000 1.102 307 I CA 1.549 62.889 61.300 0.066 0.000 1.385 307 I CB -1.161 36.809 38.000 -0.049 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.869 120.718 119.800 0.081 0.000 2.226 308 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 308 Q C 1.996 178.046 176.000 0.083 0.000 0.975 308 Q CA 1.593 57.438 55.803 0.071 0.000 0.866 308 Q CB 0.069 28.838 28.738 0.052 0.000 0.915 308 Q HN 0.492 nan 8.270 nan 0.000 0.440 309 A N 0.299 123.172 122.820 0.089 0.000 2.235 309 A HA 0.001 4.321 4.320 -0.000 0.000 0.208 309 A C 1.488 179.128 177.584 0.093 0.000 1.172 309 A CA 0.754 52.837 52.037 0.077 0.000 0.786 309 A CB -0.278 18.762 19.000 0.067 0.000 0.804 309 A HN 0.617 nan 8.150 nan 0.000 0.479 310 M N -3.947 115.738 119.600 0.142 0.000 2.586 310 M HA 0.577 5.057 4.480 -0.000 0.000 0.150 310 M C 0.403 176.801 176.300 0.163 0.000 1.550 310 M CA 0.426 55.825 55.300 0.164 0.000 1.553 310 M CB 0.390 33.145 32.600 0.258 0.000 0.785 310 M HN 0.412 nan 8.290 nan 0.000 0.609 311 S N 1.053 116.931 115.700 0.296 0.000 2.711 311 S HA 0.030 4.500 4.470 -0.000 0.000 0.856 311 S C -0.262 174.366 174.600 0.047 0.000 0.760 311 S CA 0.453 58.812 58.200 0.265 0.000 1.585 311 S CB -0.869 62.414 63.200 0.139 0.000 1.138 311 S HN 0.937 nan 8.310 nan 0.000 0.365 312 K N 2.339 122.709 120.400 -0.049 0.000 2.326 312 K HA -0.244 4.076 4.320 -0.000 0.000 0.145 312 K C 0.352 176.810 176.600 -0.238 0.000 1.453 312 K CA 1.451 57.613 56.287 -0.208 0.000 0.694 312 K CB -0.351 32.125 32.500 -0.040 0.000 0.547 312 K HN 0.830 nan 8.250 nan 0.000 0.982 313 R N -0.067 120.350 120.500 -0.139 0.000 2.924 313 R HA 0.127 4.467 4.340 -0.000 0.000 0.233 313 R C 0.444 176.699 176.300 -0.075 0.000 1.685 313 R CA 0.070 56.102 56.100 -0.115 0.000 1.462 313 R CB 0.564 30.789 30.300 -0.125 0.000 1.542 313 R HN 0.524 nan 8.270 nan 0.000 0.667 314 S N 0.907 116.565 115.700 -0.069 0.000 2.408 314 S HA -0.260 4.210 4.470 -0.000 0.000 0.241 314 S C 1.762 176.325 174.600 -0.062 0.000 1.080 314 S CA 1.421 59.584 58.200 -0.061 0.000 1.109 314 S CB -0.063 63.090 63.200 -0.079 0.000 0.966 314 S HN 0.494 nan 8.310 nan 0.000 0.449 315 R N 0.415 120.855 120.500 -0.101 0.000 2.189 315 R HA 0.111 4.451 4.340 -0.000 0.000 0.223 315 R C 2.499 178.820 176.300 0.035 0.000 1.092 315 R CA 0.904 56.950 56.100 -0.089 0.000 0.989 315 R CB -0.832 29.371 30.300 -0.162 0.000 0.876 315 R HN 0.464 nan 8.270 nan 0.000 0.457 316 S N -0.082 115.619 115.700 0.002 0.000 2.432 316 S HA 0.071 4.541 4.470 -0.000 0.000 0.203 316 S C 0.929 175.540 174.600 0.017 0.000 0.987 316 S CA -0.260 57.950 58.200 0.016 0.000 0.908 316 S CB -0.343 62.848 63.200 -0.015 0.000 0.883 316 S HN 0.093 nan 8.310 nan 0.000 0.577 317 L N 2.242 123.462 121.223 -0.005 0.000 4.298 317 L HA -0.245 4.095 4.340 -0.000 0.000 0.553 317 L C 1.254 178.137 176.870 0.021 0.000 1.438 317 L CA 1.587 56.429 54.840 0.004 0.000 0.639 317 L CB -0.287 41.775 42.059 0.004 0.000 0.483 317 L HN 0.513 nan 8.230 nan 0.000 1.078 318 N N -0.876 117.835 118.700 0.018 0.000 2.258 318 N HA -0.043 4.697 4.740 -0.000 0.000 0.183 318 N C 0.857 176.392 175.510 0.043 0.000 1.029 318 N CA 1.212 54.271 53.050 0.015 0.000 0.857 318 N CB -0.245 38.235 38.487 -0.013 0.000 1.008 318 N HN 0.727 nan 8.380 nan 0.000 0.433 319 S N -0.274 115.453 115.700 0.044 0.000 3.597 319 S HA 0.346 4.816 4.470 -0.000 0.000 0.208 319 S C 0.614 175.288 174.600 0.124 0.000 1.091 319 S CA 0.389 58.637 58.200 0.081 0.000 1.103 319 S CB -0.700 62.533 63.200 0.056 0.000 1.369 319 S HN 0.467 nan 8.310 nan 0.000 0.447 320 A N -0.501 122.423 122.820 0.175 0.000 2.385 320 A HA 0.602 4.922 4.320 -0.000 0.000 0.214 320 A C 1.473 179.226 177.584 0.282 0.000 2.805 320 A CA 0.238 52.418 52.037 0.238 0.000 1.499 320 A CB -1.263 17.842 19.000 0.176 0.000 0.442 320 A HN 1.136 nan 8.150 nan 0.000 0.525 321 A N -0.279 122.668 122.820 0.211 0.000 2.093 321 A HA 0.008 4.328 4.320 -0.000 0.000 0.222 321 A C 1.638 179.281 177.584 0.097 0.000 1.162 321 A CA 1.964 54.075 52.037 0.123 0.000 0.655 321 A CB -0.755 18.273 19.000 0.046 0.000 0.805 321 A HN 0.698 nan 8.150 nan 0.000 0.461 322 F N -2.265 117.758 119.950 0.122 0.000 2.053 322 F HA -0.064 4.463 4.527 0.000 0.000 0.292 322 F C 1.851 177.641 175.800 -0.016 0.000 1.125 322 F CA 1.791 59.831 58.000 0.067 0.000 1.193 322 F CB -0.298 38.799 39.000 0.161 0.000 0.996 322 F HN 0.257 nan 8.300 nan 0.000 0.470 323 Y N -1.676 118.740 120.300 0.193 0.000 2.461 323 Y HA 0.172 4.722 4.550 -0.000 0.000 0.277 323 Y C -1.027 174.568 175.900 -0.508 0.000 1.182 323 Y CA 0.017 58.061 58.100 -0.095 0.000 1.276 323 Y CB -0.286 38.228 38.460 0.091 0.000 1.087 323 Y HN -0.003 nan 8.280 nan 0.000 0.519 324 Y N -2.055 118.339 120.300 0.158 0.000 3.097 324 Y HA 0.343 4.893 4.550 -0.000 0.000 0.410 324 Y C -0.206 175.724 175.900 0.050 0.000 1.266 324 Y CA -2.083 56.066 58.100 0.082 0.000 1.136 324 Y CB 0.696 39.207 38.460 0.084 0.000 2.262 324 Y HN -0.238 nan 8.280 nan 0.000 0.408 325 R N 0.000 120.631 120.500 0.219 0.000 2.786 325 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 325 R CA 0.000 56.163 56.100 0.105 0.000 0.921 325 R CB 0.000 30.336 30.300 0.060 0.000 0.687 325 R HN 0.000 nan 8.270 nan 0.000 0.535