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 3myx_1_B DATA FIRST_RESID 3 DATA SEQUENCE QPTVLLLARA DLSPVGTEFT TGPIDAHDPF DSGRRTAFVD EQGIAAGIVE DATA SEQUENCE FGTALSVEAY PYTEXLVXHR GSVTLTSGTD SVTLSTGESA VIGRGTQVRI DATA SEQUENCE DAQPESLWAF CASTQASGPD KSGITALDRL ALLTPSSPPD PSIXISPLPQ DATA SEQUENCE CRSNNLFEDT ASTLRIGVWD STPYERISRP HKIHELXNLI EGRVVLSLEN DATA SEQUENCE GSSLTVNTGD TVFVAQGAPC KWTSTGYVRK FYAVT 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.055 176.000 0.092 0.000 1.003 3 Q CA 0.000 55.838 55.803 0.059 0.000 1.022 3 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 4 P HA 0.494 nan 4.420 nan 0.000 0.271 4 P C -0.233 177.101 177.300 0.057 0.000 1.216 4 P CA 0.569 63.745 63.100 0.127 0.000 0.771 4 P CB 1.060 32.819 31.700 0.098 0.000 0.864 5 T N -1.025 113.558 114.554 0.049 0.000 2.804 5 T HA 0.508 4.857 4.350 -0.002 0.000 0.290 5 T C -0.474 174.185 174.700 -0.068 0.000 1.099 5 T CA -0.799 61.298 62.100 -0.005 0.000 1.011 5 T CB 0.848 69.727 68.868 0.019 0.000 1.291 5 T HN 0.092 nan 8.240 nan 0.000 0.523 6 V N 1.484 121.349 119.914 -0.081 0.000 2.394 6 V HA 0.550 4.669 4.120 -0.002 0.000 0.282 6 V C -0.574 175.484 176.094 -0.060 0.000 1.031 6 V CA -0.717 61.513 62.300 -0.115 0.000 0.881 6 V CB 0.894 32.640 31.823 -0.128 0.000 0.982 6 V HN 0.691 nan 8.190 nan 0.000 0.451 7 L N 5.484 126.687 121.223 -0.033 0.000 2.372 7 L HA 0.475 4.814 4.340 -0.002 0.000 0.274 7 L C -0.600 176.266 176.870 -0.008 0.000 0.988 7 L CA -0.766 54.063 54.840 -0.019 0.000 0.833 7 L CB 1.827 43.886 42.059 0.001 0.000 1.236 7 L HN 0.462 nan 8.230 nan 0.000 0.410 8 L N 3.840 125.051 121.223 -0.019 0.000 2.477 8 L HA 0.122 4.461 4.340 -0.002 0.000 0.272 8 L C 0.566 177.457 176.870 0.036 0.000 1.157 8 L CA 0.717 55.561 54.840 0.007 0.000 0.889 8 L CB 0.564 42.625 42.059 0.004 0.000 1.158 8 L HN 0.612 nan 8.230 nan 0.000 0.473 9 L N 4.870 126.131 121.223 0.064 0.000 2.221 9 L HA 0.401 4.740 4.340 -0.002 0.000 0.202 9 L C 0.720 177.640 176.870 0.083 0.000 1.074 9 L CA 0.604 55.522 54.840 0.130 0.000 0.795 9 L CB -0.309 41.792 42.059 0.070 0.000 0.960 9 L HN 0.789 nan 8.230 nan 0.000 0.458 10 A N -0.473 122.308 122.820 -0.065 0.000 2.566 10 A HA 0.617 4.936 4.320 -0.002 0.000 0.297 10 A C -1.023 176.481 177.584 -0.133 0.000 1.059 10 A CA -0.745 51.149 52.037 -0.238 0.000 0.691 10 A CB 1.400 19.950 19.000 -0.751 0.000 1.282 10 A HN -0.091 nan 8.150 nan 0.000 0.401 11 R N 0.925 121.384 120.500 -0.067 0.000 2.500 11 R HA 0.561 4.900 4.340 -0.002 0.000 0.275 11 R C 1.484 177.845 176.300 0.101 0.000 1.051 11 R CA 0.176 56.293 56.100 0.028 0.000 1.088 11 R CB 1.089 31.402 30.300 0.021 0.000 1.063 11 R HN 0.978 nan 8.270 nan 0.000 0.511 12 A N 1.653 124.564 122.820 0.152 0.000 1.948 12 A HA -0.220 4.099 4.320 -0.002 0.000 0.220 12 A C 1.212 178.877 177.584 0.134 0.000 1.177 12 A CA 2.137 54.283 52.037 0.183 0.000 0.636 12 A CB -0.394 18.677 19.000 0.117 0.000 0.815 12 A HN 0.784 nan 8.150 nan 0.000 0.449 13 D N -0.953 119.495 120.400 0.081 0.000 2.340 13 D HA 0.115 4.754 4.640 -0.002 0.000 0.220 13 D C 0.668 176.992 176.300 0.040 0.000 1.039 13 D CA 0.156 54.190 54.000 0.055 0.000 0.866 13 D CB -0.665 40.158 40.800 0.038 0.000 0.913 13 D HN 0.436 nan 8.370 nan 0.000 0.523 14 L N 0.312 121.555 121.223 0.033 0.000 4.001 14 L HA -0.240 4.099 4.340 -0.002 0.000 0.413 14 L C 0.244 177.106 176.870 -0.014 0.000 1.185 14 L CA 0.428 55.263 54.840 -0.008 0.000 0.963 14 L CB -2.458 39.599 42.059 -0.003 0.000 1.976 14 L HN 0.244 nan 8.230 nan 0.000 0.939 15 S N -1.340 114.360 115.700 -0.001 0.000 2.593 15 S HA 0.562 5.031 4.470 -0.002 0.000 0.269 15 S C -1.844 172.755 174.600 -0.002 0.000 1.334 15 S CA -1.265 56.935 58.200 -0.000 0.000 1.015 15 S CB 0.766 63.970 63.200 0.007 0.000 0.912 15 S HN 0.049 nan 8.310 nan 0.000 0.541 16 P HA 0.266 nan 4.420 nan 0.000 0.268 16 P C -0.356 176.961 177.300 0.029 0.000 1.205 16 P CA -0.505 62.604 63.100 0.015 0.000 0.771 16 P CB 0.443 32.152 31.700 0.016 0.000 0.858 17 V N -0.351 119.599 119.914 0.060 0.000 2.994 17 V HA 0.736 4.855 4.120 -0.002 0.000 0.318 17 V C 1.261 177.392 176.094 0.061 0.000 1.085 17 V CA -0.162 62.175 62.300 0.061 0.000 0.998 17 V CB 1.264 33.138 31.823 0.086 0.000 1.063 17 V HN 0.587 nan 8.190 nan 0.000 0.447 18 G N 0.274 109.089 108.800 0.026 0.000 2.650 18 G HA2 0.059 4.018 3.960 -0.002 0.000 0.214 18 G HA3 0.059 4.018 3.960 -0.002 0.000 0.214 18 G C 0.635 175.524 174.900 -0.020 0.000 1.136 18 G CA 0.601 45.705 45.100 0.007 0.000 0.789 18 G HN 0.784 nan 8.290 nan 0.000 0.536 19 T N 1.707 116.233 114.554 -0.048 0.000 2.902 19 T HA 0.288 4.637 4.350 -0.002 0.000 0.301 19 T C 0.348 174.884 174.700 -0.273 0.000 1.012 19 T CA -0.044 61.928 62.100 -0.214 0.000 1.151 19 T CB 0.965 69.618 68.868 -0.358 0.000 0.946 19 T HN 0.614 nan 8.240 nan 0.000 0.542 20 E N 2.582 122.612 120.200 -0.283 0.000 2.313 20 E HA 0.422 4.771 4.350 -0.002 0.000 0.276 20 E C -1.216 175.157 176.600 -0.379 0.000 1.031 20 E CA -0.557 55.735 56.400 -0.181 0.000 0.857 20 E CB 0.487 30.134 29.700 -0.088 0.000 1.040 20 E HN 0.436 nan 8.360 nan 0.000 0.408 21 F N 1.196 121.140 119.950 -0.011 0.000 2.540 21 F HA 0.295 4.821 4.527 -0.002 0.000 0.317 21 F C -0.094 175.703 175.800 -0.005 0.000 1.104 21 F CA -0.915 57.079 58.000 -0.011 0.000 0.913 21 F CB 2.565 41.554 39.000 -0.017 0.000 1.170 21 F HN 0.320 nan 8.300 nan 0.000 0.450 22 T N 1.757 116.414 114.554 0.171 0.000 2.744 22 T HA 0.295 4.644 4.350 -0.002 0.000 0.291 22 T C 0.026 174.793 174.700 0.112 0.000 0.957 22 T CA -0.449 61.714 62.100 0.104 0.000 1.002 22 T CB 0.711 69.612 68.868 0.055 0.000 0.919 22 T HN 0.471 nan 8.240 nan 0.000 0.468 23 T N 3.390 117.991 114.554 0.079 0.000 2.869 23 T HA 0.615 4.964 4.350 -0.002 0.000 0.295 23 T C 0.717 175.446 174.700 0.047 0.000 0.987 23 T CA 0.204 62.337 62.100 0.054 0.000 1.109 23 T CB 0.748 69.635 68.868 0.032 0.000 0.932 23 T HN 1.040 nan 8.240 nan 0.000 0.518 24 G N 3.878 112.706 108.800 0.047 0.000 2.343 24 G HA2 0.102 4.061 3.960 -0.002 0.000 0.465 24 G HA3 0.102 4.061 3.960 -0.002 0.000 0.465 24 G C -3.306 171.627 174.900 0.056 0.000 1.282 24 G CA -1.265 43.863 45.100 0.047 0.000 0.996 24 G HN 0.574 nan 8.290 nan 0.000 0.521 25 P HA 0.328 nan 4.420 nan 0.000 0.271 25 P C 1.128 178.467 177.300 0.065 0.000 1.216 25 P CA -0.227 62.913 63.100 0.068 0.000 0.776 25 P CB 0.788 32.518 31.700 0.049 0.000 0.881 26 I N 0.765 121.386 120.570 0.086 0.000 2.226 26 I HA -0.182 3.987 4.170 -0.002 0.000 0.245 26 I C 1.055 177.203 176.117 0.051 0.000 1.100 26 I CA 1.870 63.204 61.300 0.056 0.000 1.374 26 I CB -0.362 37.643 38.000 0.008 0.000 1.057 26 I HN 0.510 nan 8.210 nan 0.000 0.413 27 D N -1.660 118.799 120.400 0.099 0.000 2.838 27 D HA 0.306 4.945 4.640 -0.002 0.000 0.334 27 D C 0.458 176.784 176.300 0.043 0.000 1.315 27 D CA -0.085 53.955 54.000 0.066 0.000 0.917 27 D CB 0.702 41.555 40.800 0.088 0.000 1.435 27 D HN -0.131 nan 8.370 nan 0.000 0.517 28 A N -0.954 121.840 122.820 -0.044 0.000 2.070 28 A HA -0.176 4.143 4.320 -0.002 0.000 0.220 28 A C 1.481 178.982 177.584 -0.139 0.000 1.159 28 A CA 1.275 53.239 52.037 -0.122 0.000 0.656 28 A CB -0.990 17.884 19.000 -0.209 0.000 0.800 28 A HN 0.593 nan 8.150 nan 0.000 0.453 29 H N -0.524 118.538 119.070 -0.012 0.000 2.551 29 H HA 0.025 4.580 4.556 -0.001 0.000 0.266 29 H C -0.079 175.107 175.328 -0.237 0.000 0.964 29 H CA 0.332 56.306 56.048 -0.122 0.000 1.180 29 H CB -0.056 29.626 29.762 -0.133 0.000 1.408 29 H HN 0.406 nan 8.280 nan 0.000 0.563 30 D N 1.830 122.242 120.400 0.021 0.000 2.450 30 D HA -0.022 4.617 4.640 -0.002 0.000 0.247 30 D C -1.420 174.788 176.300 -0.153 0.000 1.162 30 D CA -1.511 52.469 54.000 -0.034 0.000 0.879 30 D CB 1.597 42.491 40.800 0.156 0.000 1.163 30 D HN 0.103 nan 8.370 nan 0.000 0.472 31 P HA 0.008 nan 4.420 nan 0.000 0.223 31 P C -0.048 176.961 177.300 -0.485 0.000 1.151 31 P CA 0.608 63.455 63.100 -0.423 0.000 0.787 31 P CB 0.110 31.458 31.700 -0.587 0.000 0.788 32 F N -0.363 119.516 119.950 -0.118 0.000 2.378 32 F HA 0.352 4.878 4.527 -0.001 0.000 0.325 32 F C 1.459 177.230 175.800 -0.049 0.000 1.097 32 F CA -0.188 57.747 58.000 -0.108 0.000 1.079 32 F CB 0.676 39.578 39.000 -0.164 0.000 1.240 32 F HN -0.205 nan 8.300 nan 0.000 0.519 33 D N -0.563 119.943 120.400 0.176 0.000 3.029 33 D HA 0.000 4.639 4.640 -0.002 0.000 0.181 33 D C 1.843 178.202 176.300 0.097 0.000 1.356 33 D CA 1.007 55.068 54.000 0.102 0.000 1.532 33 D CB -0.289 40.552 40.800 0.068 0.000 1.204 33 D HN 0.330 nan 8.370 nan 0.000 0.184 34 S N -0.285 115.470 115.700 0.091 0.000 2.447 34 S HA 0.064 4.533 4.470 -0.002 0.000 0.233 34 S C 2.034 176.663 174.600 0.049 0.000 1.006 34 S CA 1.400 59.637 58.200 0.061 0.000 0.957 34 S CB -0.682 62.548 63.200 0.051 0.000 0.773 34 S HN 0.392 nan 8.310 nan 0.000 0.507 35 G N 1.234 110.091 108.800 0.094 0.000 2.484 35 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.218 35 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.218 35 G C 0.765 175.595 174.900 -0.118 0.000 1.130 35 G CA -0.177 44.936 45.100 0.022 0.000 0.784 35 G HN 0.534 nan 8.290 nan 0.000 0.543 36 R N 1.028 121.492 120.500 -0.059 0.000 2.298 36 R HA 0.340 4.679 4.340 -0.002 0.000 0.310 36 R C -0.524 175.775 176.300 -0.003 0.000 1.068 36 R CA -0.291 55.753 56.100 -0.094 0.000 0.957 36 R CB 0.346 30.629 30.300 -0.028 0.000 1.003 36 R HN -0.076 nan 8.270 nan 0.000 0.454 37 R N 3.998 124.530 120.500 0.053 0.000 2.412 37 R HA 0.276 4.615 4.340 -0.002 0.000 0.304 37 R C -0.976 175.550 176.300 0.377 0.000 1.066 37 R CA -0.572 55.599 56.100 0.119 0.000 0.923 37 R CB 1.406 31.599 30.300 -0.179 0.000 1.156 37 R HN 0.631 nan 8.270 nan 0.000 0.513 38 T N 1.694 116.448 114.554 0.333 0.000 2.744 38 T HA 0.333 4.682 4.350 -0.002 0.000 0.291 38 T C 1.132 175.922 174.700 0.150 0.000 0.957 38 T CA -0.206 62.064 62.100 0.283 0.000 1.002 38 T CB 1.689 70.670 68.868 0.189 0.000 0.919 38 T HN 0.572 nan 8.240 nan 0.000 0.468 39 A N 3.409 126.229 122.820 -0.000 0.000 2.095 39 A HA 0.496 4.815 4.320 -0.002 0.000 0.212 39 A C 0.225 177.765 177.584 -0.073 0.000 1.162 39 A CA 0.231 52.117 52.037 -0.251 0.000 0.753 39 A CB 0.090 18.804 19.000 -0.476 0.000 0.840 39 A HN 0.699 nan 8.150 nan 0.000 0.468 40 F N -1.606 118.202 119.950 -0.236 0.000 2.622 40 F HA 0.528 5.054 4.527 -0.001 0.000 0.318 40 F C -1.560 174.128 175.800 -0.187 0.000 1.135 40 F CA -0.850 57.024 58.000 -0.211 0.000 1.015 40 F CB 1.736 40.547 39.000 -0.315 0.000 1.275 40 F HN -0.050 nan 8.300 nan 0.000 0.457 41 V N 6.080 125.565 119.914 -0.716 0.000 2.817 41 V HA 0.555 4.674 4.120 -0.002 0.000 0.303 41 V C -1.860 173.810 176.094 -0.707 0.000 1.151 41 V CA -0.259 61.720 62.300 -0.534 0.000 0.929 41 V CB 1.848 33.538 31.823 -0.222 0.000 1.030 41 V HN 0.914 nan 8.190 nan 0.000 0.427 42 D N 3.181 123.286 120.400 -0.491 0.000 2.525 42 D HA 0.323 4.962 4.640 -0.002 0.000 0.249 42 D C 0.878 177.123 176.300 -0.092 0.000 1.072 42 D CA 0.371 54.202 54.000 -0.283 0.000 1.067 42 D CB 1.590 42.342 40.800 -0.079 0.000 1.282 42 D HN 0.468 nan 8.370 nan 0.000 0.587 43 E N -1.270 118.916 120.200 -0.023 0.000 2.204 43 E HA -0.236 4.113 4.350 -0.002 0.000 0.194 43 E C 1.522 178.142 176.600 0.033 0.000 0.989 43 E CA 1.477 57.879 56.400 0.002 0.000 0.824 43 E CB -1.171 28.539 29.700 0.017 0.000 0.756 43 E HN 0.737 nan 8.360 nan 0.000 0.477 44 Q N 0.253 120.097 119.800 0.072 0.000 2.444 44 Q HA 0.265 4.604 4.340 -0.002 0.000 0.206 44 Q C 1.708 177.747 176.000 0.066 0.000 0.948 44 Q CA 0.655 56.512 55.803 0.089 0.000 0.946 44 Q CB 0.219 29.044 28.738 0.145 0.000 1.027 44 Q HN 0.600 nan 8.270 nan 0.000 0.513 45 G N 1.040 109.855 108.800 0.027 0.000 2.175 45 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.244 45 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.244 45 G C 0.031 174.916 174.900 -0.025 0.000 0.982 45 G CA -0.073 45.023 45.100 -0.007 0.000 0.641 45 G HN 0.332 nan 8.290 nan 0.000 0.527 46 I N 1.751 122.322 120.570 0.002 0.000 2.533 46 I HA 0.544 4.713 4.170 -0.002 0.000 0.284 46 I C 0.820 176.944 176.117 0.012 0.000 1.109 46 I CA 0.338 61.633 61.300 -0.008 0.000 1.412 46 I CB 0.703 38.628 38.000 -0.124 0.000 1.396 46 I HN 0.465 nan 8.210 nan 0.000 0.543 47 A N 5.708 128.526 122.820 -0.004 0.000 2.401 47 A HA 0.948 5.267 4.320 -0.002 0.000 0.310 47 A C -0.731 176.769 177.584 -0.139 0.000 1.075 47 A CA -0.468 51.578 52.037 0.015 0.000 0.746 47 A CB 1.915 20.968 19.000 0.089 0.000 1.277 47 A HN 0.829 nan 8.150 nan 0.000 0.425 48 A N 0.116 122.684 122.820 -0.420 0.000 2.572 48 A HA 1.002 5.321 4.320 -0.002 0.000 0.295 48 A C 0.020 176.993 177.584 -1.017 0.000 1.072 48 A CA 0.084 51.526 52.037 -0.993 0.000 0.691 48 A CB 1.425 19.605 19.000 -1.366 0.000 1.291 48 A HN 2.665 nan 8.150 nan 0.000 0.404 49 G N -0.189 107.766 108.800 -1.409 0.000 2.399 49 G HA2 0.470 4.429 3.960 -0.002 0.000 0.256 49 G HA3 0.470 4.429 3.960 -0.002 0.000 0.256 49 G C -1.857 172.852 174.900 -0.319 0.000 1.236 49 G CA -0.268 44.521 45.100 -0.517 0.000 0.914 49 G HN 0.837 nan 8.290 nan 0.000 0.482 50 I N 0.327 120.955 120.570 0.096 0.000 2.785 50 I HA 0.695 4.864 4.170 -0.002 0.000 0.302 50 I C -0.400 175.693 176.117 -0.039 0.000 1.069 50 I CA -0.943 60.351 61.300 -0.010 0.000 1.045 50 I CB 1.724 39.536 38.000 -0.314 0.000 1.236 50 I HN 0.312 nan 8.210 nan 0.000 0.429 51 V N 3.756 123.411 119.914 -0.431 0.000 2.540 51 V HA 0.396 4.515 4.120 -0.002 0.000 0.302 51 V C -0.125 175.444 176.094 -0.875 0.000 1.035 51 V CA -0.690 61.115 62.300 -0.825 0.000 0.873 51 V CB 2.283 33.237 31.823 -1.449 0.000 0.992 51 V HN 0.653 nan 8.190 nan 0.000 0.428 52 E N 3.814 123.694 120.200 -0.533 0.000 2.151 52 E HA 0.542 4.891 4.350 -0.002 0.000 0.275 52 E C -2.131 174.377 176.600 -0.154 0.000 0.936 52 E CA -0.393 55.800 56.400 -0.345 0.000 0.777 52 E CB 1.831 31.416 29.700 -0.192 0.000 1.108 52 E HN 0.466 nan 8.360 nan 0.000 0.401 53 F N 1.317 121.087 119.950 -0.300 0.000 2.628 53 F HA 0.552 5.077 4.527 -0.002 0.000 0.309 53 F C 0.124 175.960 175.800 0.059 0.000 1.108 53 F CA -0.453 57.509 58.000 -0.064 0.000 0.971 53 F CB 2.394 41.418 39.000 0.040 0.000 1.279 53 F HN 0.432 nan 8.300 nan 0.000 0.441 54 G N 1.700 110.239 108.800 -0.434 0.000 4.765 54 G HA2 0.401 4.360 3.960 -0.002 0.000 0.276 54 G HA3 0.401 4.360 3.960 -0.002 0.000 0.276 54 G C -0.410 174.254 174.900 -0.392 0.000 0.986 54 G CA 0.372 45.307 45.100 -0.274 0.000 0.755 54 G HN 0.899 nan 8.290 nan 0.000 0.391 55 T N -2.590 111.478 114.554 -0.810 0.000 2.551 55 T HA 0.830 5.179 4.350 -0.002 0.000 0.249 55 T C -0.439 174.070 174.700 -0.318 0.000 0.851 55 T CA -0.239 61.563 62.100 -0.497 0.000 1.149 55 T CB 1.867 70.494 68.868 -0.402 0.000 1.456 55 T HN 0.949 nan 8.240 nan 0.000 0.514 56 A N 0.439 123.245 122.820 -0.024 0.000 2.435 56 A HA 0.843 5.162 4.320 -0.002 0.000 0.304 56 A C -1.306 176.449 177.584 0.285 0.000 1.064 56 A CA -0.913 51.260 52.037 0.226 0.000 0.727 56 A CB 1.103 20.168 19.000 0.109 0.000 1.284 56 A HN 1.481 nan 8.150 nan 0.000 0.415 57 L N -1.355 120.036 121.223 0.279 0.000 2.469 57 L HA 0.944 5.283 4.340 -0.002 0.000 0.256 57 L C -0.526 176.363 176.870 0.030 0.000 1.006 57 L CA -0.524 54.380 54.840 0.107 0.000 0.832 57 L CB 1.637 43.699 42.059 0.006 0.000 1.421 57 L HN 0.373 nan 8.230 nan 0.000 0.410 58 S N 0.268 115.962 115.700 -0.011 0.000 2.513 58 S HA 0.919 5.388 4.470 -0.002 0.000 0.299 58 S C -0.928 173.646 174.600 -0.042 0.000 1.087 58 S CA -0.614 57.577 58.200 -0.015 0.000 1.012 58 S CB 2.057 65.254 63.200 -0.005 0.000 1.044 58 S HN 0.572 nan 8.310 nan 0.000 0.485 59 V N 2.946 122.847 119.914 -0.022 0.000 2.531 59 V HA 0.381 4.500 4.120 -0.002 0.000 0.301 59 V C 0.731 176.817 176.094 -0.013 0.000 1.034 59 V CA -0.705 61.576 62.300 -0.031 0.000 0.865 59 V CB 1.800 33.634 31.823 0.017 0.000 0.995 59 V HN 0.814 nan 8.190 nan 0.000 0.424 60 E N 2.811 122.992 120.200 -0.033 0.000 2.072 60 E HA 0.049 4.398 4.350 -0.002 0.000 0.191 60 E C 0.789 177.379 176.600 -0.017 0.000 0.985 60 E CA 1.321 57.707 56.400 -0.023 0.000 0.801 60 E CB 0.368 30.052 29.700 -0.028 0.000 0.750 60 E HN 0.811 nan 8.360 nan 0.000 0.452 61 A N 0.573 123.372 122.820 -0.035 0.000 2.599 61 A HA 0.260 4.579 4.320 -0.002 0.000 0.281 61 A C -1.328 176.218 177.584 -0.063 0.000 1.137 61 A CA -0.626 51.393 52.037 -0.030 0.000 0.767 61 A CB 0.135 19.107 19.000 -0.046 0.000 1.266 61 A HN 0.096 nan 8.150 nan 0.000 0.420 62 Y N 4.885 125.111 120.300 -0.123 0.000 2.717 62 Y HA 0.177 4.727 4.550 -0.001 0.000 0.330 62 Y C -1.179 174.591 175.900 -0.216 0.000 1.217 62 Y CA -0.287 57.711 58.100 -0.169 0.000 1.506 62 Y CB 1.024 39.414 38.460 -0.117 0.000 1.268 62 Y HN 0.563 nan 8.280 nan 0.000 0.561 63 P HA -0.050 nan 4.420 nan 0.000 0.240 63 P C -1.071 176.075 177.300 -0.256 0.000 1.190 63 P CA 1.126 63.844 63.100 -0.638 0.000 0.781 63 P CB 0.503 31.632 31.700 -0.953 0.000 0.931 64 Y N -1.071 119.183 120.300 -0.075 0.000 2.602 64 Y HA 0.436 4.985 4.550 -0.002 0.000 0.342 64 Y C 0.749 176.784 175.900 0.224 0.000 1.029 64 Y CA -1.843 56.313 58.100 0.092 0.000 1.080 64 Y CB -0.006 38.528 38.460 0.122 0.000 1.284 64 Y HN -0.435 nan 8.280 nan 0.000 0.485 65 T N 1.954 116.715 114.554 0.346 0.000 2.743 65 T HA 0.417 4.766 4.350 -0.002 0.000 0.293 65 T C -0.273 174.574 174.700 0.244 0.000 0.945 65 T CA -0.501 61.750 62.100 0.251 0.000 1.030 65 T CB 0.571 69.581 68.868 0.238 0.000 0.912 65 T HN 0.615 nan 8.240 nan 0.000 0.483 72 R N 0.144 120.765 120.500 0.201 0.000 2.664 72 R HA 0.423 4.762 4.340 -0.002 0.000 0.266 72 R C -0.106 176.281 176.300 0.145 0.000 1.046 72 R CA 0.330 56.514 56.100 0.139 0.000 0.885 72 R CB 2.490 32.857 30.300 0.112 0.000 1.254 72 R HN 0.401 nan 8.270 nan 0.000 0.465 73 G N 1.164 110.028 108.800 0.107 0.000 2.525 73 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.248 73 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.248 73 G C -0.943 174.019 174.900 0.104 0.000 1.238 73 G CA 0.070 45.234 45.100 0.106 0.000 0.926 73 G HN 0.784 nan 8.290 nan 0.000 0.574 74 S N -2.093 113.677 115.700 0.116 0.000 2.548 74 S HA 0.586 5.055 4.470 -0.002 0.000 0.278 74 S C -1.322 173.332 174.600 0.090 0.000 1.150 74 S CA 0.438 58.685 58.200 0.078 0.000 0.907 74 S CB 1.719 64.948 63.200 0.049 0.000 1.108 74 S HN 2.098 nan 8.310 nan 0.000 0.459 75 V N 3.871 123.799 119.914 0.025 0.000 2.789 75 V HA 0.788 4.907 4.120 -0.002 0.000 0.311 75 V C -0.692 175.369 176.094 -0.055 0.000 1.073 75 V CA -0.111 62.186 62.300 -0.006 0.000 0.921 75 V CB 2.335 34.068 31.823 -0.151 0.000 1.009 75 V HN 0.972 nan 8.190 nan 0.000 0.426 76 T N 7.713 122.253 114.554 -0.023 0.000 2.770 76 T HA 0.581 4.930 4.350 -0.002 0.000 0.283 76 T C -0.547 174.123 174.700 -0.051 0.000 0.988 76 T CA -0.200 61.877 62.100 -0.039 0.000 0.957 76 T CB 0.812 69.673 68.868 -0.012 0.000 0.930 76 T HN 0.494 nan 8.240 nan 0.000 0.443 77 L N 4.354 125.522 121.223 -0.091 0.000 2.272 77 L HA 0.582 4.921 4.340 -0.002 0.000 0.289 77 L C 0.591 177.415 176.870 -0.077 0.000 1.032 77 L CA -0.811 53.965 54.840 -0.106 0.000 0.810 77 L CB 1.124 43.080 42.059 -0.171 0.000 1.205 77 L HN 0.687 nan 8.230 nan 0.000 0.422 78 T N -0.840 113.680 114.554 -0.056 0.000 2.841 78 T HA 0.558 4.907 4.350 -0.002 0.000 0.283 78 T C -0.394 174.281 174.700 -0.042 0.000 1.000 78 T CA -0.786 61.289 62.100 -0.042 0.000 0.977 78 T CB 1.964 70.818 68.868 -0.023 0.000 0.979 78 T HN 0.395 nan 8.240 nan 0.000 0.446 79 S N 2.101 117.778 115.700 -0.039 0.000 2.775 79 S HA 0.630 5.099 4.470 -0.002 0.000 0.277 79 S C 0.900 175.487 174.600 -0.021 0.000 1.156 79 S CA 0.468 58.649 58.200 -0.032 0.000 1.081 79 S CB -0.039 63.136 63.200 -0.042 0.000 1.054 79 S HN 1.914 nan 8.310 nan 0.000 0.482 80 G N 4.085 112.876 108.800 -0.015 0.000 2.611 80 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.301 80 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.301 80 G C 1.002 175.895 174.900 -0.011 0.000 1.233 80 G CA 1.118 46.212 45.100 -0.010 0.000 0.993 80 G HN 1.671 nan 8.290 nan 0.000 0.553 81 T N -1.191 113.357 114.554 -0.009 0.000 3.160 81 T HA 0.296 4.645 4.350 -0.002 0.000 0.257 81 T C 0.436 175.129 174.700 -0.012 0.000 1.147 81 T CA 1.312 63.407 62.100 -0.008 0.000 1.064 81 T CB 0.046 68.911 68.868 -0.005 0.000 0.949 81 T HN 0.457 nan 8.240 nan 0.000 0.526 82 D N 1.854 122.244 120.400 -0.016 0.000 2.256 82 D HA 0.561 5.200 4.640 -0.002 0.000 0.250 82 D C -0.677 175.606 176.300 -0.030 0.000 1.093 82 D CA 0.048 54.034 54.000 -0.022 0.000 0.882 82 D CB 1.624 42.407 40.800 -0.027 0.000 1.185 82 D HN 0.219 nan 8.370 nan 0.000 0.437 83 S N 1.037 116.719 115.700 -0.031 0.000 2.575 83 S HA 0.591 5.060 4.470 -0.002 0.000 0.278 83 S C -1.512 173.062 174.600 -0.043 0.000 1.139 83 S CA -0.643 57.535 58.200 -0.036 0.000 0.954 83 S CB 0.893 64.078 63.200 -0.025 0.000 1.054 83 S HN 0.102 nan 8.310 nan 0.000 0.483 84 V N 4.185 124.063 119.914 -0.060 0.000 2.525 84 V HA 0.531 4.650 4.120 -0.002 0.000 0.299 84 V C -0.289 175.759 176.094 -0.076 0.000 1.034 84 V CA -0.567 61.691 62.300 -0.070 0.000 0.863 84 V CB 1.986 33.751 31.823 -0.097 0.000 0.999 84 V HN 0.908 nan 8.190 nan 0.000 0.423 85 T N 6.620 121.139 114.554 -0.059 0.000 2.794 85 T HA 0.720 5.069 4.350 -0.002 0.000 0.280 85 T C -0.502 174.162 174.700 -0.061 0.000 0.987 85 T CA -0.323 61.744 62.100 -0.054 0.000 0.993 85 T CB 0.946 69.797 68.868 -0.028 0.000 0.939 85 T HN 0.380 nan 8.240 nan 0.000 0.449 86 L N 3.205 124.383 121.223 -0.076 0.000 2.356 86 L HA 0.598 4.937 4.340 -0.002 0.000 0.277 86 L C 0.473 177.322 176.870 -0.036 0.000 0.996 86 L CA -0.794 53.999 54.840 -0.078 0.000 0.822 86 L CB 1.844 43.812 42.059 -0.152 0.000 1.256 86 L HN 0.727 nan 8.230 nan 0.000 0.413 87 S N 0.338 116.033 115.700 -0.009 0.000 2.786 87 S HA 0.494 4.963 4.470 -0.002 0.000 0.307 87 S C 0.026 174.640 174.600 0.022 0.000 1.121 87 S CA -0.763 57.448 58.200 0.018 0.000 0.975 87 S CB 1.359 64.573 63.200 0.024 0.000 1.220 87 S HN 0.470 nan 8.310 nan 0.000 0.550 88 T N 1.356 115.932 114.554 0.037 0.000 2.849 88 T HA 0.416 4.765 4.350 -0.002 0.000 0.289 88 T C 1.430 176.143 174.700 0.020 0.000 1.010 88 T CA 1.335 63.452 62.100 0.029 0.000 1.161 88 T CB -0.470 68.422 68.868 0.040 0.000 0.989 88 T HN 1.695 nan 8.240 nan 0.000 0.523 89 G N 2.997 111.794 108.800 -0.004 0.000 2.176 89 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.253 89 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.253 89 G C -0.094 174.895 174.900 0.147 0.000 0.979 89 G CA 0.011 45.147 45.100 0.061 0.000 0.641 89 G HN 0.700 nan 8.290 nan 0.000 0.530 90 E N 0.156 120.382 120.200 0.042 0.000 2.227 90 E HA 0.714 5.063 4.350 -0.002 0.000 0.268 90 E C -0.445 176.036 176.600 -0.199 0.000 0.990 90 E CA -0.327 56.073 56.400 0.000 0.000 0.856 90 E CB 1.674 31.370 29.700 -0.007 0.000 1.159 90 E HN 0.173 nan 8.360 nan 0.000 0.401 91 S N 0.022 115.516 115.700 -0.343 0.000 2.588 91 S HA 0.825 5.294 4.470 -0.002 0.000 0.275 91 S C -1.289 173.090 174.600 -0.368 0.000 1.130 91 S CA -0.772 57.113 58.200 -0.524 0.000 0.855 91 S CB 1.974 64.485 63.200 -1.149 0.000 1.116 91 S HN 0.639 nan 8.310 nan 0.000 0.472 92 A N 0.960 123.574 122.820 -0.344 0.000 2.602 92 A HA 0.850 5.169 4.320 -0.002 0.000 0.290 92 A C -1.756 175.644 177.584 -0.306 0.000 1.114 92 A CA -0.665 51.199 52.037 -0.287 0.000 0.683 92 A CB 1.072 19.913 19.000 -0.265 0.000 1.281 92 A HN 0.654 nan 8.150 nan 0.000 0.416 93 V N 1.057 120.772 119.914 -0.333 0.000 2.540 93 V HA 0.468 4.587 4.120 -0.002 0.000 0.302 93 V C -0.547 175.297 176.094 -0.418 0.000 1.035 93 V CA -0.240 61.810 62.300 -0.416 0.000 0.873 93 V CB 1.531 32.945 31.823 -0.682 0.000 0.992 93 V HN 0.662 nan 8.190 nan 0.000 0.428 94 I N 3.851 124.192 120.570 -0.382 0.000 2.312 94 I HA 0.464 4.633 4.170 -0.002 0.000 0.290 94 I C 1.113 177.074 176.117 -0.259 0.000 1.008 94 I CA -0.099 60.977 61.300 -0.374 0.000 1.226 94 I CB 1.275 38.910 38.000 -0.607 0.000 1.371 94 I HN 0.759 nan 8.210 nan 0.000 0.468 95 G N 5.306 113.993 108.800 -0.188 0.000 2.569 95 G HA2 0.194 4.153 3.960 -0.002 0.000 0.249 95 G HA3 0.194 4.153 3.960 -0.002 0.000 0.249 95 G C -0.007 174.947 174.900 0.090 0.000 1.216 95 G CA -0.542 44.552 45.100 -0.009 0.000 0.845 95 G HN 0.639 nan 8.290 nan 0.000 0.568 96 R N 0.133 120.728 120.500 0.159 0.000 2.538 96 R HA 0.329 4.668 4.340 -0.002 0.000 0.282 96 R C 1.463 177.823 176.300 0.100 0.000 1.009 96 R CA 1.495 57.686 56.100 0.151 0.000 1.063 96 R CB 0.048 30.431 30.300 0.138 0.000 0.945 96 R HN 1.177 nan 8.270 nan 0.000 0.414 97 G N 2.412 111.257 108.800 0.076 0.000 2.175 97 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.244 97 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.244 97 G C 0.102 175.030 174.900 0.046 0.000 0.982 97 G CA 0.277 45.401 45.100 0.040 0.000 0.641 97 G HN 0.640 nan 8.290 nan 0.000 0.527 98 T N 1.353 115.947 114.554 0.066 0.000 2.888 98 T HA 0.378 4.727 4.350 -0.002 0.000 0.301 98 T C 0.415 175.137 174.700 0.036 0.000 1.001 98 T CA 0.362 62.480 62.100 0.029 0.000 1.147 98 T CB 1.515 70.369 68.868 -0.024 0.000 0.931 98 T HN 0.445 nan 8.240 nan 0.000 0.541 99 Q N 2.680 122.487 119.800 0.011 0.000 2.307 99 Q HA 0.480 4.819 4.340 -0.002 0.000 0.259 99 Q C -1.138 174.857 176.000 -0.007 0.000 0.998 99 Q CA -0.320 55.487 55.803 0.006 0.000 0.923 99 Q CB 0.616 29.354 28.738 -0.001 0.000 1.196 99 Q HN 0.510 nan 8.270 nan 0.000 0.416 100 V N 4.824 124.738 119.914 -0.000 0.000 2.851 100 V HA 0.525 4.644 4.120 -0.002 0.000 0.307 100 V C -1.525 174.561 176.094 -0.012 0.000 1.129 100 V CA -0.819 61.465 62.300 -0.028 0.000 0.932 100 V CB 2.272 34.042 31.823 -0.089 0.000 1.024 100 V HN 0.899 nan 8.190 nan 0.000 0.426 101 R N 5.736 126.226 120.500 -0.016 0.000 2.393 101 R HA 0.725 5.064 4.340 -0.002 0.000 0.310 101 R C -1.347 174.960 176.300 0.013 0.000 0.968 101 R CA -0.582 55.522 56.100 0.006 0.000 0.867 101 R CB 1.410 31.717 30.300 0.013 0.000 1.124 101 R HN 0.757 nan 8.270 nan 0.000 0.450 102 I N 3.602 124.210 120.570 0.063 0.000 2.382 102 I HA 0.232 4.401 4.170 -0.002 0.000 0.286 102 I C -0.922 175.349 176.117 0.256 0.000 1.002 102 I CA -0.675 60.697 61.300 0.119 0.000 1.135 102 I CB 1.853 39.942 38.000 0.148 0.000 1.288 102 I HN 0.544 nan 8.210 nan 0.000 0.448 103 D N 6.316 126.833 120.400 0.196 0.000 2.469 103 D HA 0.589 5.228 4.640 -0.002 0.000 0.251 103 D C -0.887 175.524 176.300 0.186 0.000 1.173 103 D CA -0.165 53.946 54.000 0.185 0.000 0.882 103 D CB 1.789 42.643 40.800 0.090 0.000 1.129 103 D HN 0.588 nan 8.370 nan 0.000 0.549 104 A N 3.609 126.572 122.820 0.238 0.000 2.325 104 A HA 0.599 4.918 4.320 -0.002 0.000 0.333 104 A C 0.160 177.800 177.584 0.092 0.000 1.155 104 A CA -0.721 51.456 52.037 0.233 0.000 0.814 104 A CB 1.145 20.421 19.000 0.460 0.000 1.206 104 A HN 0.472 nan 8.150 nan 0.000 0.482 105 Q N 0.651 120.508 119.800 0.094 0.000 2.443 105 Q HA 0.277 4.616 4.340 -0.002 0.000 0.232 105 Q C -2.327 173.693 176.000 0.034 0.000 1.026 105 Q CA -1.808 54.024 55.803 0.048 0.000 0.924 105 Q CB -0.305 28.464 28.738 0.052 0.000 1.256 105 Q HN 0.412 nan 8.270 nan 0.000 0.519 106 P HA -0.094 nan 4.420 nan 0.000 0.264 106 P C -0.300 177.006 177.300 0.010 0.000 1.183 106 P CA 0.528 63.621 63.100 -0.012 0.000 0.763 106 P CB 0.387 32.078 31.700 -0.014 0.000 0.807 107 E N -0.777 119.420 120.200 -0.004 0.000 2.586 107 E HA -0.168 4.181 4.350 -0.002 0.000 0.259 107 E C -0.560 176.063 176.600 0.039 0.000 1.107 107 E CA 0.784 57.185 56.400 0.003 0.000 0.754 107 E CB -1.626 28.073 29.700 -0.001 0.000 1.335 107 E HN 0.417 nan 8.360 nan 0.000 0.411 108 S N -0.009 115.742 115.700 0.085 0.000 2.576 108 S HA 0.542 5.011 4.470 -0.002 0.000 0.276 108 S C 0.402 175.062 174.600 0.099 0.000 1.339 108 S CA -0.250 58.056 58.200 0.177 0.000 1.039 108 S CB 1.493 64.899 63.200 0.343 0.000 0.902 108 S HN 0.344 nan 8.310 nan 0.000 0.516 109 L N 3.132 124.453 121.223 0.163 0.000 2.493 109 L HA 0.702 5.041 4.340 -0.002 0.000 0.265 109 L C -2.023 175.007 176.870 0.267 0.000 0.954 109 L CA -0.566 54.281 54.840 0.012 0.000 0.844 109 L CB 1.118 43.169 42.059 -0.014 0.000 1.302 109 L HN 0.957 nan 8.230 nan 0.000 0.405 110 W N 4.052 125.399 121.300 0.078 0.000 2.950 110 W HA 0.905 5.564 4.660 -0.002 0.000 0.340 110 W C -0.954 175.657 176.519 0.153 0.000 1.139 110 W CA -0.978 56.444 57.345 0.129 0.000 1.188 110 W CB 1.039 30.532 29.460 0.055 0.000 1.426 110 W HN 0.652 nan 8.180 nan 0.000 0.531 111 A N 2.883 125.981 122.820 0.463 0.000 2.302 111 A HA 0.821 5.140 4.320 -0.002 0.000 0.285 111 A C -1.188 176.622 177.584 0.376 0.000 1.105 111 A CA -0.482 51.726 52.037 0.285 0.000 0.816 111 A CB 0.153 19.299 19.000 0.243 0.000 1.067 111 A HN 1.061 nan 8.150 nan 0.000 0.489 112 F N -0.225 119.820 119.950 0.158 0.000 2.599 112 F HA 0.684 5.210 4.527 -0.001 0.000 0.311 112 F C -0.880 174.957 175.800 0.062 0.000 1.076 112 F CA -1.453 56.632 58.000 0.140 0.000 0.937 112 F CB 0.946 40.045 39.000 0.165 0.000 1.282 112 F HN 0.613 nan 8.300 nan 0.000 0.460 113 C N 3.369 122.794 119.300 0.207 0.000 2.431 113 C HA 0.945 5.404 4.460 -0.002 0.000 0.321 113 C C -0.684 174.477 174.990 0.286 0.000 1.202 113 C CA 0.132 59.225 59.018 0.126 0.000 1.398 113 C CB 0.022 27.831 27.740 0.115 0.000 2.047 113 C HN 1.286 nan 8.230 nan 0.000 0.465 114 A N 3.913 126.900 122.820 0.279 0.000 2.386 114 A HA 0.771 5.090 4.320 -0.002 0.000 0.311 114 A C -0.443 177.189 177.584 0.080 0.000 1.068 114 A CA -0.239 51.915 52.037 0.195 0.000 0.743 114 A CB 1.557 20.631 19.000 0.124 0.000 1.258 114 A HN 1.181 nan 8.150 nan 0.000 0.429 115 S N 0.977 116.741 115.700 0.106 0.000 2.411 115 S HA 0.377 4.846 4.470 -0.002 0.000 0.294 115 S C 1.198 175.819 174.600 0.035 0.000 1.115 115 S CA 0.252 58.499 58.200 0.079 0.000 1.071 115 S CB 0.099 63.381 63.200 0.136 0.000 0.967 115 S HN 1.204 nan 8.310 nan 0.000 0.488 116 T N 2.202 116.704 114.554 -0.086 0.000 3.065 116 T HA 0.276 4.625 4.350 -0.002 0.000 0.252 116 T C 0.405 175.158 174.700 0.088 0.000 1.099 116 T CA 0.090 62.108 62.100 -0.136 0.000 1.063 116 T CB -0.058 68.561 68.868 -0.414 0.000 0.948 116 T HN 0.643 nan 8.240 nan 0.000 0.506 117 Q N 0.666 120.511 119.800 0.074 0.000 2.342 117 Q HA 0.734 5.073 4.340 -0.002 0.000 0.267 117 Q C -1.078 174.977 176.000 0.092 0.000 1.038 117 Q CA -1.023 54.834 55.803 0.089 0.000 0.832 117 Q CB 2.215 30.995 28.738 0.071 0.000 1.323 117 Q HN 0.403 nan 8.270 nan 0.000 0.448 118 A N 0.942 123.813 122.820 0.084 0.000 2.309 118 A HA 0.408 4.727 4.320 -0.002 0.000 0.298 118 A C 0.492 178.117 177.584 0.069 0.000 1.165 118 A CA -0.344 51.740 52.037 0.079 0.000 0.821 118 A CB 0.432 19.471 19.000 0.065 0.000 1.102 118 A HN 0.819 nan 8.150 nan 0.000 0.500 119 S N 1.110 116.852 115.700 0.069 0.000 2.578 119 S HA 0.554 5.023 4.470 -0.002 0.000 0.231 119 S C 0.622 175.251 174.600 0.048 0.000 0.994 119 S CA 0.374 58.609 58.200 0.059 0.000 0.956 119 S CB -0.213 63.025 63.200 0.064 0.000 0.870 119 S HN 1.984 nan 8.310 nan 0.000 0.494 120 G N 1.496 110.325 108.800 0.049 0.000 2.340 120 G HA2 0.507 4.466 3.960 -0.002 0.000 0.299 120 G HA3 0.507 4.466 3.960 -0.002 0.000 0.299 120 G C -3.541 171.384 174.900 0.041 0.000 1.291 120 G CA -0.824 44.299 45.100 0.039 0.000 0.841 120 G HN 0.096 nan 8.290 nan 0.000 0.500 121 P HA 0.315 nan 4.420 nan 0.000 0.277 121 P C -0.989 176.339 177.300 0.047 0.000 1.240 121 P CA -0.282 62.839 63.100 0.035 0.000 0.798 121 P CB 0.905 32.621 31.700 0.025 0.000 0.979 122 D N 1.367 121.798 120.400 0.050 0.000 2.455 122 D HA 0.053 4.692 4.640 -0.002 0.000 0.241 122 D C 0.449 176.794 176.300 0.075 0.000 1.138 122 D CA 0.787 54.828 54.000 0.069 0.000 0.877 122 D CB 0.405 41.239 40.800 0.056 0.000 1.187 122 D HN 0.172 nan 8.370 nan 0.000 0.451 123 K N 1.969 122.439 120.400 0.116 0.000 2.540 123 K HA 0.180 4.499 4.320 -0.002 0.000 0.218 123 K C -0.685 176.023 176.600 0.180 0.000 1.017 123 K CA -0.450 55.917 56.287 0.134 0.000 1.029 123 K CB 0.474 33.044 32.500 0.118 0.000 1.348 123 K HN 0.501 nan 8.250 nan 0.000 0.508 124 S N 0.852 116.619 115.700 0.111 0.000 2.646 124 S HA 0.867 5.336 4.470 -0.002 0.000 0.276 124 S C 0.377 175.015 174.600 0.063 0.000 1.222 124 S CA -0.040 58.208 58.200 0.080 0.000 1.014 124 S CB 1.729 64.960 63.200 0.051 0.000 0.991 124 S HN 0.763 nan 8.310 nan 0.000 0.533 125 G N 0.390 109.200 108.800 0.017 0.000 2.357 125 G HA2 0.159 4.118 3.960 -0.002 0.000 0.643 125 G HA3 0.159 4.118 3.960 -0.002 0.000 0.643 125 G C -1.283 173.573 174.900 -0.074 0.000 1.358 125 G CA -0.865 44.227 45.100 -0.012 0.000 0.986 125 G HN 0.892 nan 8.290 nan 0.000 0.620 126 I N 0.764 121.280 120.570 -0.090 0.000 2.359 126 I HA 0.515 4.684 4.170 -0.002 0.000 0.294 126 I C 0.261 176.308 176.117 -0.116 0.000 0.987 126 I CA -0.531 60.682 61.300 -0.145 0.000 1.225 126 I CB 2.037 39.954 38.000 -0.139 0.000 1.366 126 I HN 0.421 nan 8.210 nan 0.000 0.466 127 T N 5.543 119.996 114.554 -0.169 0.000 2.815 127 T HA 0.557 4.906 4.350 -0.002 0.000 0.289 127 T C 0.013 174.639 174.700 -0.123 0.000 1.000 127 T CA -0.536 61.502 62.100 -0.104 0.000 0.958 127 T CB 1.372 70.201 68.868 -0.064 0.000 0.944 127 T HN 0.668 nan 8.240 nan 0.000 0.442 128 A N 3.793 126.567 122.820 -0.077 0.000 2.371 128 A HA 0.699 5.018 4.320 -0.002 0.000 0.257 128 A C -0.232 177.332 177.584 -0.033 0.000 1.089 128 A CA -0.447 51.546 52.037 -0.074 0.000 0.794 128 A CB 0.082 19.055 19.000 -0.046 0.000 1.029 128 A HN 0.865 nan 8.150 nan 0.000 0.488 129 L N 2.434 123.637 121.223 -0.033 0.000 2.345 129 L HA 0.271 4.610 4.340 -0.002 0.000 0.274 129 L C -0.568 176.433 176.870 0.218 0.000 0.999 129 L CA -0.778 54.104 54.840 0.071 0.000 0.849 129 L CB 1.414 43.471 42.059 -0.004 0.000 1.220 129 L HN 0.670 nan 8.230 nan 0.000 0.422 130 D N 2.469 122.977 120.400 0.179 0.000 2.383 130 D HA 0.081 4.720 4.640 -0.002 0.000 0.252 130 D C 1.251 177.658 176.300 0.179 0.000 1.166 130 D CA 0.084 54.181 54.000 0.162 0.000 0.879 130 D CB 1.198 42.052 40.800 0.089 0.000 1.164 130 D HN 0.382 nan 8.370 nan 0.000 0.462 131 R N 2.653 123.252 120.500 0.165 0.000 2.139 131 R HA -0.090 4.249 4.340 -0.002 0.000 0.243 131 R C 1.234 177.499 176.300 -0.058 0.000 1.145 131 R CA 0.948 57.012 56.100 -0.059 0.000 0.976 131 R CB -0.057 30.238 30.300 -0.009 0.000 0.866 131 R HN 0.507 nan 8.270 nan 0.000 0.449 132 L N 0.831 122.061 121.223 0.011 0.000 2.728 132 L HA 0.281 4.620 4.340 -0.002 0.000 0.235 132 L C 0.399 177.285 176.870 0.027 0.000 1.197 132 L CA -0.770 54.078 54.840 0.015 0.000 0.992 132 L CB 0.064 42.134 42.059 0.020 0.000 1.263 132 L HN 0.062 nan 8.230 nan 0.000 0.484 133 A N 0.884 123.725 122.820 0.035 0.000 2.520 133 A HA 0.248 4.567 4.320 -0.002 0.000 0.235 133 A C 0.229 177.839 177.584 0.043 0.000 1.065 133 A CA -0.056 52.010 52.037 0.049 0.000 0.764 133 A CB 0.091 19.132 19.000 0.068 0.000 1.002 133 A HN 0.320 nan 8.150 nan 0.000 0.502 134 L N 2.429 123.677 121.223 0.042 0.000 2.319 134 L HA 0.322 4.661 4.340 -0.002 0.000 0.280 134 L C -0.121 176.777 176.870 0.046 0.000 1.099 134 L CA -0.007 54.855 54.840 0.037 0.000 0.828 134 L CB 0.225 42.301 42.059 0.029 0.000 1.150 134 L HN 0.558 nan 8.230 nan 0.000 0.442 135 L N 2.544 123.792 121.223 0.041 0.000 2.322 135 L HA 0.706 5.045 4.340 -0.002 0.000 0.269 135 L C 0.195 177.082 176.870 0.028 0.000 1.012 135 L CA -0.657 54.211 54.840 0.047 0.000 0.815 135 L CB 2.100 44.184 42.059 0.042 0.000 1.295 135 L HN 0.608 nan 8.230 nan 0.000 0.438 136 T N -1.783 112.790 114.554 0.031 0.000 2.916 136 T HA 0.552 4.901 4.350 -0.002 0.000 0.292 136 T C -2.836 171.865 174.700 0.002 0.000 1.055 136 T CA -2.458 59.651 62.100 0.015 0.000 1.009 136 T CB 1.836 70.717 68.868 0.021 0.000 1.118 136 T HN 0.182 nan 8.240 nan 0.000 0.497 137 P HA 0.186 nan 4.420 nan 0.000 0.264 137 P C -0.385 176.905 177.300 -0.017 0.000 1.183 137 P CA 0.199 63.282 63.100 -0.029 0.000 0.763 137 P CB 0.365 32.048 31.700 -0.028 0.000 0.807 138 S N 0.796 116.479 115.700 -0.028 0.000 2.667 138 S HA 0.522 4.991 4.470 -0.002 0.000 0.292 138 S C -0.343 174.244 174.600 -0.022 0.000 1.126 138 S CA -0.874 57.326 58.200 -0.000 0.000 0.881 138 S CB 1.292 64.528 63.200 0.060 0.000 1.132 138 S HN 0.240 nan 8.310 nan 0.000 0.492 139 S N 2.243 117.931 115.700 -0.020 0.000 2.516 139 S HA 0.417 4.886 4.470 -0.002 0.000 0.282 139 S C -2.126 172.430 174.600 -0.074 0.000 1.286 139 S CA -0.858 57.312 58.200 -0.051 0.000 1.066 139 S CB -0.561 62.603 63.200 -0.059 0.000 0.884 139 S HN 0.573 nan 8.310 nan 0.000 0.491 140 P HA 0.376 nan 4.420 nan 0.000 0.275 140 P C -2.615 174.560 177.300 -0.208 0.000 1.266 140 P CA -1.428 61.547 63.100 -0.208 0.000 0.793 140 P CB -0.658 30.910 31.700 -0.221 0.000 1.074 141 P HA 0.085 nan 4.420 nan 0.000 0.272 141 P C -0.587 176.629 177.300 -0.139 0.000 1.240 141 P CA -0.021 62.956 63.100 -0.206 0.000 0.791 141 P CB 0.012 31.581 31.700 -0.219 0.000 0.978 142 D N 1.183 121.524 120.400 -0.099 0.000 2.493 142 D HA -0.012 4.627 4.640 -0.002 0.000 0.240 142 D C -1.278 174.987 176.300 -0.058 0.000 1.142 142 D CA -0.907 53.050 54.000 -0.071 0.000 0.872 142 D CB 0.243 41.009 40.800 -0.056 0.000 1.173 142 D HN 0.193 nan 8.370 nan 0.000 0.467 143 P HA -0.188 nan 4.420 nan 0.000 0.217 143 P C 1.078 178.365 177.300 -0.021 0.000 1.148 143 P CA 1.042 64.119 63.100 -0.037 0.000 0.828 143 P CB -0.013 31.667 31.700 -0.033 0.000 0.783 144 S N -1.129 114.559 115.700 -0.020 0.000 2.507 144 S HA -0.051 4.418 4.470 -0.002 0.000 0.235 144 S C 1.019 175.617 174.600 -0.002 0.000 0.988 144 S CA 0.081 58.274 58.200 -0.010 0.000 0.944 144 S CB -1.285 61.907 63.200 -0.013 0.000 0.762 144 S HN 0.257 nan 8.310 nan 0.000 0.526 148 S N 2.646 118.409 115.700 0.105 0.000 2.686 148 S HA 0.584 5.053 4.470 -0.002 0.000 0.270 148 S C -2.481 172.166 174.600 0.078 0.000 1.194 148 S CA -0.845 57.415 58.200 0.099 0.000 0.990 148 S CB 0.251 63.538 63.200 0.145 0.000 1.029 148 S HN -0.096 nan 8.310 nan 0.000 0.560 149 P HA 0.193 nan 4.420 nan 0.000 0.270 149 P C -0.584 176.737 177.300 0.035 0.000 1.223 149 P CA -0.554 62.571 63.100 0.041 0.000 0.785 149 P CB 0.213 31.935 31.700 0.036 0.000 0.923 150 L N 3.495 124.716 121.223 -0.003 0.000 2.453 150 L HA 0.171 4.510 4.340 -0.002 0.000 0.272 150 L C -1.493 175.348 176.870 -0.048 0.000 1.182 150 L CA -0.877 53.933 54.840 -0.050 0.000 0.858 150 L CB -0.540 41.478 42.059 -0.068 0.000 1.120 150 L HN 0.396 nan 8.230 nan 0.000 0.474 151 P HA 0.246 nan 4.420 nan 0.000 0.281 151 P C -1.292 175.945 177.300 -0.105 0.000 1.281 151 P CA -0.738 62.319 63.100 -0.071 0.000 0.811 151 P CB 1.008 32.648 31.700 -0.100 0.000 1.154 152 Q N -0.343 119.408 119.800 -0.083 0.000 2.347 152 Q HA 0.446 4.785 4.340 -0.002 0.000 0.262 152 Q C -0.871 175.024 176.000 -0.175 0.000 0.980 152 Q CA -0.433 55.309 55.803 -0.102 0.000 0.867 152 Q CB 1.116 29.818 28.738 -0.059 0.000 1.242 152 Q HN 0.408 nan 8.270 nan 0.000 0.453 153 C N 2.321 121.490 119.300 -0.219 0.000 2.435 153 C HA 0.684 5.143 4.460 -0.002 0.000 0.333 153 C C 0.128 174.948 174.990 -0.283 0.000 1.202 153 C CA -0.792 58.003 59.018 -0.373 0.000 1.830 153 C CB 1.092 28.663 27.740 -0.282 0.000 2.326 153 C HN 0.829 nan 8.230 nan 0.000 0.507 154 R N 0.918 121.186 120.500 -0.387 0.000 2.771 154 R HA 0.799 5.138 4.340 -0.002 0.000 0.274 154 R C -1.161 175.084 176.300 -0.093 0.000 0.987 154 R CA -0.344 55.655 56.100 -0.169 0.000 0.908 154 R CB 2.315 32.553 30.300 -0.103 0.000 1.213 154 R HN 0.789 nan 8.270 nan 0.000 0.468 155 S N 0.609 116.352 115.700 0.072 0.000 2.607 155 S HA 0.472 4.941 4.470 -0.002 0.000 0.273 155 S C -1.599 173.118 174.600 0.195 0.000 1.148 155 S CA -0.834 57.505 58.200 0.233 0.000 0.833 155 S CB 2.078 65.449 63.200 0.285 0.000 1.130 155 S HN 0.601 nan 8.310 nan 0.000 0.470 156 N N 1.848 120.703 118.700 0.259 0.000 2.571 156 N HA 0.216 4.955 4.740 -0.002 0.000 0.286 156 N C -1.869 173.772 175.510 0.219 0.000 1.138 156 N CA -0.361 52.800 53.050 0.186 0.000 0.859 156 N CB 0.740 39.304 38.487 0.129 0.000 1.414 156 N HN 0.511 nan 8.380 nan 0.000 0.529 157 N N 4.615 123.441 118.700 0.210 0.000 2.466 157 N HA 0.116 4.855 4.740 -0.002 0.000 0.263 157 N C 1.296 176.880 175.510 0.123 0.000 1.178 157 N CA -0.026 53.139 53.050 0.193 0.000 0.983 157 N CB 0.803 39.393 38.487 0.172 0.000 1.331 157 N HN 0.597 nan 8.380 nan 0.000 0.500 158 L N 0.631 121.922 121.223 0.113 0.000 2.291 158 L HA 0.099 4.438 4.340 -0.002 0.000 0.214 158 L C 0.376 177.363 176.870 0.195 0.000 1.120 158 L CA 0.778 55.691 54.840 0.122 0.000 0.799 158 L CB -0.047 42.075 42.059 0.105 0.000 0.925 158 L HN 0.325 nan 8.230 nan 0.000 0.446 159 F N 0.220 120.181 119.950 0.019 0.000 2.573 159 F HA 0.370 4.896 4.527 -0.002 0.000 0.316 159 F C -0.842 174.986 175.800 0.045 0.000 1.148 159 F CA -0.711 57.303 58.000 0.023 0.000 0.940 159 F CB 1.412 40.415 39.000 0.005 0.000 1.214 159 F HN -0.184 nan 8.300 nan 0.000 0.448 160 E N 4.582 124.422 120.200 -0.601 0.000 2.186 160 E HA 0.150 4.499 4.350 -0.002 0.000 0.255 160 E C -1.419 174.752 176.600 -0.716 0.000 0.881 160 E CA -0.900 55.241 56.400 -0.431 0.000 0.752 160 E CB 1.579 31.165 29.700 -0.189 0.000 1.176 160 E HN 0.491 nan 8.360 nan 0.000 0.421 161 D N 1.305 121.385 120.400 -0.533 0.000 2.362 161 D HA 0.026 4.665 4.640 -0.002 0.000 0.242 161 D C 1.018 177.234 176.300 -0.140 0.000 1.132 161 D CA 0.244 54.051 54.000 -0.322 0.000 0.907 161 D CB 1.251 42.121 40.800 0.117 0.000 1.195 161 D HN 0.452 nan 8.370 nan 0.000 0.429 162 T N -0.684 113.830 114.554 -0.066 0.000 2.990 162 T HA 0.282 4.631 4.350 -0.002 0.000 0.250 162 T C 1.340 176.062 174.700 0.037 0.000 1.041 162 T CA 0.278 62.370 62.100 -0.013 0.000 1.010 162 T CB 0.268 69.126 68.868 -0.016 0.000 1.003 162 T HN 0.262 nan 8.240 nan 0.000 0.499 163 A N 1.425 124.291 122.820 0.077 0.000 2.251 163 A HA 0.635 4.954 4.320 -0.002 0.000 0.209 163 A C 1.163 178.810 177.584 0.105 0.000 1.187 163 A CA 0.320 52.414 52.037 0.095 0.000 0.823 163 A CB -0.323 18.750 19.000 0.121 0.000 0.846 163 A HN 0.799 nan 8.150 nan 0.000 0.486 164 S N -3.025 112.738 115.700 0.105 0.000 2.655 164 S HA 0.316 4.785 4.470 -0.002 0.000 0.266 164 S C 0.275 174.932 174.600 0.096 0.000 1.149 164 S CA 0.364 58.631 58.200 0.112 0.000 0.818 164 S CB 0.340 63.629 63.200 0.148 0.000 1.130 164 S HN 0.613 nan 8.310 nan 0.000 0.476 165 T N -0.385 114.231 114.554 0.104 0.000 3.188 165 T HA 0.348 4.697 4.350 -0.002 0.000 0.250 165 T C 0.565 175.333 174.700 0.114 0.000 1.077 165 T CA -0.265 61.889 62.100 0.090 0.000 0.967 165 T CB -0.890 68.028 68.868 0.084 0.000 1.006 165 T HN 0.508 nan 8.240 nan 0.000 0.552 166 L N 1.873 123.188 121.223 0.153 0.000 2.490 166 L HA 0.327 4.666 4.340 -0.002 0.000 0.274 166 L C 0.688 177.668 176.870 0.183 0.000 1.201 166 L CA 0.054 55.013 54.840 0.198 0.000 0.869 166 L CB 0.334 42.547 42.059 0.256 0.000 1.123 166 L HN 0.154 nan 8.230 nan 0.000 0.484 167 R N 4.488 125.115 120.500 0.212 0.000 2.532 167 R HA 0.676 5.015 4.340 -0.002 0.000 0.297 167 R C -1.226 175.262 176.300 0.313 0.000 0.984 167 R CA -0.593 55.644 56.100 0.228 0.000 0.884 167 R CB 2.037 32.459 30.300 0.203 0.000 1.182 167 R HN 0.499 nan 8.270 nan 0.000 0.442 168 I N 1.712 122.420 120.570 0.230 0.000 2.533 168 I HA 0.699 4.868 4.170 -0.002 0.000 0.290 168 I C 0.315 176.304 176.117 -0.212 0.000 1.056 168 I CA -0.498 60.814 61.300 0.020 0.000 1.057 168 I CB 2.376 40.454 38.000 0.130 0.000 1.240 168 I HN 0.833 nan 8.210 nan 0.000 0.423 169 G N 4.274 112.601 108.800 -0.789 0.000 2.435 169 G HA2 0.537 4.496 3.960 -0.002 0.000 0.296 169 G HA3 0.537 4.496 3.960 -0.002 0.000 0.296 169 G C -1.946 172.638 174.900 -0.527 0.000 1.240 169 G CA -0.393 44.383 45.100 -0.539 0.000 0.872 169 G HN 0.324 nan 8.290 nan 0.000 0.480 170 V N -0.053 119.835 119.914 -0.043 0.000 2.735 170 V HA 0.792 4.911 4.120 -0.002 0.000 0.310 170 V C -1.247 175.147 176.094 0.499 0.000 1.061 170 V CA -0.361 62.043 62.300 0.174 0.000 0.913 170 V CB 1.899 33.754 31.823 0.053 0.000 1.005 170 V HN 0.901 nan 8.190 nan 0.000 0.428 171 W N 4.846 126.310 121.300 0.274 0.000 3.032 171 W HA 0.723 5.382 4.660 -0.001 0.000 0.335 171 W C -1.528 175.018 176.519 0.045 0.000 1.154 171 W CA -0.363 57.089 57.345 0.179 0.000 1.204 171 W CB 1.800 31.345 29.460 0.142 0.000 1.416 171 W HN 0.718 nan 8.180 nan 0.000 0.521 172 D N 2.674 122.803 120.400 -0.452 0.000 2.552 172 D HA 0.716 5.355 4.640 -0.002 0.000 0.239 172 D C -1.605 173.935 176.300 -1.266 0.000 1.139 172 D CA -0.619 52.943 54.000 -0.730 0.000 0.914 172 D CB 1.986 42.579 40.800 -0.345 0.000 1.461 172 D HN 0.285 nan 8.370 nan 0.000 0.462 173 S N -0.907 114.199 115.700 -0.989 0.000 2.543 173 S HA 0.590 5.059 4.470 -0.002 0.000 0.274 173 S C -0.752 173.731 174.600 -0.195 0.000 1.149 173 S CA -0.376 57.441 58.200 -0.639 0.000 0.866 173 S CB 0.841 63.623 63.200 -0.696 0.000 1.111 173 S HN 0.823 nan 8.310 nan 0.000 0.457 174 T N 1.958 116.511 114.554 -0.001 0.000 2.766 174 T HA 0.547 4.896 4.350 -0.002 0.000 0.295 174 T C -2.734 172.092 174.700 0.210 0.000 1.024 174 T CA -1.214 60.965 62.100 0.131 0.000 1.018 174 T CB -0.119 68.805 68.868 0.095 0.000 1.002 174 T HN 0.397 nan 8.240 nan 0.000 0.532 175 P HA 0.300 nan 4.420 nan 0.000 0.269 175 P C -1.098 176.408 177.300 0.343 0.000 1.209 175 P CA -0.018 63.218 63.100 0.228 0.000 0.776 175 P CB -0.110 31.679 31.700 0.148 0.000 0.876 176 Y N -1.767 118.677 120.300 0.241 0.000 2.713 176 Y HA 0.667 5.216 4.550 -0.002 0.000 0.335 176 Y C -1.451 174.629 175.900 0.300 0.000 1.222 176 Y CA -1.301 56.920 58.100 0.201 0.000 1.061 176 Y CB 1.285 39.811 38.460 0.111 0.000 1.314 176 Y HN 0.386 nan 8.280 nan 0.000 0.453 177 E N 1.986 122.408 120.200 0.370 0.000 2.275 177 E HA 0.596 4.945 4.350 -0.002 0.000 0.270 177 E C -1.532 175.252 176.600 0.306 0.000 0.882 177 E CA -1.046 55.522 56.400 0.280 0.000 0.758 177 E CB 1.953 31.745 29.700 0.153 0.000 1.195 177 E HN 0.848 nan 8.360 nan 0.000 0.419 178 R N 3.669 124.349 120.500 0.301 0.000 2.912 178 R HA 0.583 4.922 4.340 -0.002 0.000 0.262 178 R C 0.311 176.701 176.300 0.150 0.000 1.057 178 R CA -0.941 55.287 56.100 0.213 0.000 0.981 178 R CB 0.755 31.191 30.300 0.226 0.000 1.201 178 R HN 0.511 nan 8.270 nan 0.000 0.484 179 I N -1.011 119.620 120.570 0.102 0.000 3.004 179 I HA 0.237 4.406 4.170 -0.002 0.000 0.287 179 I C 0.421 176.585 176.117 0.077 0.000 1.144 179 I CA -0.526 60.819 61.300 0.074 0.000 1.353 179 I CB 1.275 39.304 38.000 0.049 0.000 1.417 179 I HN 0.635 nan 8.210 nan 0.000 0.602 180 S N 2.724 118.459 115.700 0.059 0.000 2.549 180 S HA 0.258 4.727 4.470 -0.002 0.000 0.286 180 S C -0.228 174.399 174.600 0.045 0.000 1.314 180 S CA -0.313 57.919 58.200 0.054 0.000 1.062 180 S CB -0.123 63.097 63.200 0.034 0.000 0.865 180 S HN 0.606 nan 8.310 nan 0.000 0.498 181 R N 3.437 123.968 120.500 0.051 0.000 2.668 181 R HA 0.459 4.798 4.340 -0.002 0.000 0.272 181 R C -3.104 173.221 176.300 0.042 0.000 1.019 181 R CA -2.310 53.810 56.100 0.034 0.000 0.894 181 R CB 1.169 31.482 30.300 0.022 0.000 1.228 181 R HN 0.405 nan 8.270 nan 0.000 0.460 182 P HA 0.093 nan 4.420 nan 0.000 0.271 182 P C -0.380 176.941 177.300 0.034 0.000 1.220 182 P CA -0.204 62.910 63.100 0.023 0.000 0.768 182 P CB 0.243 31.944 31.700 0.001 0.000 0.848 183 H N 2.412 121.429 119.070 -0.088 0.000 2.964 183 H HA 0.036 4.591 4.556 -0.002 0.000 0.328 183 H C 1.423 176.671 175.328 -0.133 0.000 1.030 183 H CA 0.897 56.873 56.048 -0.120 0.000 1.445 183 H CB 0.606 30.270 29.762 -0.162 0.000 1.449 183 H HN 0.330 nan 8.280 nan 0.000 0.581 184 K N 3.268 123.501 120.400 -0.279 0.000 2.288 184 K HA 0.030 4.349 4.320 -0.002 0.000 0.201 184 K C -0.117 176.365 176.600 -0.197 0.000 1.048 184 K CA 0.932 57.096 56.287 -0.205 0.000 0.956 184 K CB 0.220 32.595 32.500 -0.209 0.000 0.746 184 K HN 0.488 nan 8.250 nan 0.000 0.461 185 I N -3.940 116.487 120.570 -0.237 0.000 3.279 185 I HA 0.260 4.429 4.170 -0.002 0.000 0.315 185 I C -0.452 175.576 176.117 -0.148 0.000 1.187 185 I CA -1.281 59.908 61.300 -0.184 0.000 0.953 185 I CB 0.784 38.718 38.000 -0.110 0.000 1.279 185 I HN -0.158 nan 8.210 nan 0.000 0.465 186 H N 1.396 120.461 119.070 -0.007 0.000 2.652 186 H HA 0.517 5.073 4.556 -0.001 0.000 0.349 186 H C -0.823 174.449 175.328 -0.094 0.000 1.099 186 H CA 0.046 56.028 56.048 -0.110 0.000 1.417 186 H CB 1.218 31.025 29.762 0.075 0.000 1.457 186 H HN 0.702 nan 8.280 nan 0.000 0.568 187 E N 3.381 123.463 120.200 -0.197 0.000 2.274 187 E HA 0.277 4.626 4.350 -0.002 0.000 0.269 187 E C -1.293 175.243 176.600 -0.107 0.000 0.891 187 E CA -0.519 55.847 56.400 -0.057 0.000 0.784 187 E CB 1.842 31.568 29.700 0.045 0.000 1.225 187 E HN 0.458 nan 8.360 nan 0.000 0.412 191 L N 5.132 126.450 121.223 0.159 0.000 2.295 191 L HA 0.331 4.670 4.340 -0.002 0.000 0.288 191 L C 1.940 178.857 176.870 0.080 0.000 1.079 191 L CA -0.300 54.609 54.840 0.114 0.000 0.830 191 L CB 0.507 42.616 42.059 0.084 0.000 1.200 191 L HN 0.608 nan 8.230 nan 0.000 0.438 192 I N 1.459 122.043 120.570 0.023 0.000 2.252 192 I HA -0.129 4.040 4.170 -0.002 0.000 0.245 192 I C 0.774 176.912 176.117 0.034 0.000 1.102 192 I CA 1.379 62.661 61.300 -0.030 0.000 1.385 192 I CB 0.173 38.060 38.000 -0.189 0.000 1.064 192 I HN 0.674 nan 8.210 nan 0.000 0.414 193 E N -0.820 119.419 120.200 0.064 0.000 2.383 193 E HA 0.517 4.866 4.350 -0.002 0.000 0.275 193 E C -0.318 176.339 176.600 0.095 0.000 0.918 193 E CA -0.184 56.282 56.400 0.111 0.000 0.764 193 E CB 2.368 32.205 29.700 0.228 0.000 1.252 193 E HN 0.208 nan 8.360 nan 0.000 0.449 194 G N 1.590 110.448 108.800 0.098 0.000 2.660 194 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.215 194 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.215 194 G C -0.839 174.073 174.900 0.021 0.000 1.345 194 G CA -0.116 45.027 45.100 0.071 0.000 0.877 194 G HN 0.594 nan 8.290 nan 0.000 0.549 195 R N -1.541 118.946 120.500 -0.022 0.000 2.604 195 R HA 0.661 5.000 4.340 -0.002 0.000 0.270 195 R C -1.551 174.632 176.300 -0.194 0.000 1.052 195 R CA -0.673 55.378 56.100 -0.081 0.000 0.902 195 R CB 2.106 32.370 30.300 -0.059 0.000 1.233 195 R HN 0.998 nan 8.270 nan 0.000 0.455 196 V N 3.389 123.125 119.914 -0.296 0.000 2.760 196 V HA 0.449 4.568 4.120 -0.002 0.000 0.309 196 V C -0.740 175.096 176.094 -0.431 0.000 1.077 196 V CA -0.857 61.100 62.300 -0.571 0.000 0.910 196 V CB 2.198 33.461 31.823 -0.934 0.000 1.008 196 V HN 0.526 nan 8.190 nan 0.000 0.424 197 V N 5.496 125.150 119.914 -0.434 0.000 2.370 197 V HA 0.472 4.591 4.120 -0.002 0.000 0.283 197 V C -0.262 175.654 176.094 -0.296 0.000 1.023 197 V CA -0.431 61.700 62.300 -0.282 0.000 0.857 197 V CB 1.493 33.202 31.823 -0.190 0.000 0.985 197 V HN 0.622 nan 8.190 nan 0.000 0.443 198 L N 4.441 125.535 121.223 -0.215 0.000 2.265 198 L HA 0.492 4.831 4.340 -0.002 0.000 0.289 198 L C 0.226 177.039 176.870 -0.095 0.000 1.033 198 L CA -0.011 54.738 54.840 -0.151 0.000 0.814 198 L CB 1.524 43.496 42.059 -0.145 0.000 1.203 198 L HN 0.579 nan 8.230 nan 0.000 0.423 199 S N 4.457 120.120 115.700 -0.062 0.000 2.508 199 S HA 0.689 5.158 4.470 -0.002 0.000 0.284 199 S C -0.095 174.487 174.600 -0.029 0.000 1.192 199 S CA -0.612 57.563 58.200 -0.041 0.000 1.070 199 S CB 1.412 64.596 63.200 -0.026 0.000 1.004 199 S HN 0.350 nan 8.310 nan 0.000 0.493 200 L N 1.417 122.622 121.223 -0.029 0.000 2.304 200 L HA 0.582 4.921 4.340 -0.002 0.000 0.268 200 L C 1.902 178.762 176.870 -0.016 0.000 1.010 200 L CA -0.857 53.967 54.840 -0.027 0.000 0.813 200 L CB 0.324 42.362 42.059 -0.034 0.000 1.315 200 L HN 0.751 nan 8.230 nan 0.000 0.445 201 E N 1.031 121.223 120.200 -0.013 0.000 2.118 201 E HA -0.237 4.112 4.350 -0.002 0.000 0.195 201 E C 1.281 177.877 176.600 -0.006 0.000 0.992 201 E CA 1.792 58.188 56.400 -0.006 0.000 0.804 201 E CB -0.988 28.710 29.700 -0.004 0.000 0.741 201 E HN 0.837 nan 8.360 nan 0.000 0.458 202 N N -0.514 118.181 118.700 -0.008 0.000 2.515 202 N HA 0.225 4.964 4.740 -0.002 0.000 0.191 202 N C 1.440 176.945 175.510 -0.008 0.000 1.182 202 N CA 1.078 54.124 53.050 -0.007 0.000 0.879 202 N CB 0.264 38.746 38.487 -0.008 0.000 0.984 202 N HN 0.834 nan 8.380 nan 0.000 0.453 203 G N -0.941 107.854 108.800 -0.009 0.000 2.176 203 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.253 203 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.253 203 G C 0.168 175.060 174.900 -0.013 0.000 0.979 203 G CA 0.534 45.628 45.100 -0.009 0.000 0.641 203 G HN 0.885 nan 8.290 nan 0.000 0.530 204 S N -0.449 115.241 115.700 -0.017 0.000 2.738 204 S HA 0.874 5.343 4.470 -0.002 0.000 0.284 204 S C 0.158 174.741 174.600 -0.029 0.000 1.146 204 S CA 0.666 58.853 58.200 -0.021 0.000 0.997 204 S CB 2.179 65.366 63.200 -0.021 0.000 1.081 204 S HN 1.935 nan 8.310 nan 0.000 0.553 205 S N -0.305 115.374 115.700 -0.035 0.000 2.595 205 S HA 0.746 5.215 4.470 -0.002 0.000 0.281 205 S C -1.283 173.285 174.600 -0.053 0.000 1.117 205 S CA -0.893 57.278 58.200 -0.048 0.000 0.873 205 S CB 1.060 64.228 63.200 -0.053 0.000 1.108 205 S HN 0.806 nan 8.310 nan 0.000 0.477 206 L N 1.400 122.581 121.223 -0.069 0.000 2.362 206 L HA 0.599 4.938 4.340 -0.002 0.000 0.275 206 L C -0.633 176.182 176.870 -0.091 0.000 0.998 206 L CA -0.153 54.646 54.840 -0.069 0.000 0.820 206 L CB 2.373 44.393 42.059 -0.064 0.000 1.270 206 L HN 0.918 nan 8.230 nan 0.000 0.415 207 T N 3.493 118.001 114.554 -0.078 0.000 2.743 207 T HA 0.396 4.745 4.350 -0.002 0.000 0.293 207 T C -0.365 174.287 174.700 -0.080 0.000 0.945 207 T CA -0.302 61.743 62.100 -0.092 0.000 1.030 207 T CB 0.999 69.825 68.868 -0.070 0.000 0.912 207 T HN 0.219 nan 8.240 nan 0.000 0.483 208 V N 6.030 125.879 119.914 -0.108 0.000 2.333 208 V HA 0.339 4.458 4.120 -0.002 0.000 0.274 208 V C 0.346 176.404 176.094 -0.060 0.000 1.028 208 V CA -1.062 61.193 62.300 -0.075 0.000 0.851 208 V CB 0.763 32.528 31.823 -0.097 0.000 1.000 208 V HN 0.771 nan 8.190 nan 0.000 0.456 209 N N 2.093 120.783 118.700 -0.017 0.000 2.458 209 N HA 0.329 5.068 4.740 -0.002 0.000 0.271 209 N C 0.178 175.704 175.510 0.027 0.000 1.210 209 N CA -0.475 52.575 53.050 -0.001 0.000 0.978 209 N CB 1.021 39.514 38.487 0.010 0.000 1.206 209 N HN 0.536 nan 8.380 nan 0.000 0.536 210 T N 0.431 115.004 114.554 0.033 0.000 2.905 210 T HA 0.229 4.578 4.350 -0.002 0.000 0.299 210 T C 1.302 176.043 174.700 0.068 0.000 1.024 210 T CA 1.099 63.230 62.100 0.051 0.000 1.151 210 T CB -0.011 68.886 68.868 0.049 0.000 0.987 210 T HN 0.754 nan 8.240 nan 0.000 0.535 211 G N 3.079 111.930 108.800 0.083 0.000 2.179 211 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.260 211 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.260 211 G C -0.187 174.821 174.900 0.179 0.000 0.977 211 G CA -0.178 44.980 45.100 0.097 0.000 0.641 211 G HN 0.691 nan 8.290 nan 0.000 0.533 212 D N 0.668 121.171 120.400 0.170 0.000 2.283 212 D HA 0.607 5.246 4.640 -0.002 0.000 0.248 212 D C 0.327 176.768 176.300 0.234 0.000 1.072 212 D CA 0.425 54.551 54.000 0.209 0.000 0.929 212 D CB 1.247 42.108 40.800 0.102 0.000 1.182 212 D HN 0.059 nan 8.370 nan 0.000 0.433 213 T N 0.502 115.210 114.554 0.258 0.000 2.807 213 T HA 0.499 4.848 4.350 -0.002 0.000 0.279 213 T C -0.600 174.176 174.700 0.127 0.000 0.993 213 T CA -0.621 61.614 62.100 0.225 0.000 0.970 213 T CB 1.683 70.750 68.868 0.331 0.000 0.950 213 T HN 0.095 nan 8.240 nan 0.000 0.441 214 V N 3.875 123.854 119.914 0.107 0.000 2.914 214 V HA 0.823 4.942 4.120 -0.002 0.000 0.314 214 V C -1.771 174.384 176.094 0.101 0.000 1.084 214 V CA -1.082 61.257 62.300 0.066 0.000 0.963 214 V CB 2.005 33.830 31.823 0.003 0.000 1.025 214 V HN 0.829 nan 8.190 nan 0.000 0.432 215 F N 5.205 125.095 119.950 -0.099 0.000 2.493 215 F HA 0.747 5.273 4.527 -0.001 0.000 0.329 215 F C -0.692 174.986 175.800 -0.203 0.000 1.126 215 F CA -0.564 57.346 58.000 -0.151 0.000 0.937 215 F CB 1.929 40.805 39.000 -0.207 0.000 1.146 215 F HN 0.298 nan 8.300 nan 0.000 0.442 216 V N 6.515 125.869 119.914 -0.934 0.000 2.334 216 V HA 0.638 4.757 4.120 -0.002 0.000 0.281 216 V C 0.269 175.722 176.094 -1.068 0.000 1.016 216 V CA -0.799 61.010 62.300 -0.818 0.000 0.832 216 V CB 0.793 32.112 31.823 -0.839 0.000 0.999 216 V HN 0.995 nan 8.190 nan 0.000 0.439 217 A N 3.957 126.327 122.820 -0.751 0.000 2.407 217 A HA 0.369 4.688 4.320 -0.002 0.000 0.248 217 A C 0.359 177.804 177.584 -0.232 0.000 1.082 217 A CA -0.158 51.605 52.037 -0.457 0.000 0.785 217 A CB 0.228 19.119 19.000 -0.180 0.000 1.020 217 A HN 0.893 nan 8.150 nan 0.000 0.489 218 Q N 0.532 120.160 119.800 -0.285 0.000 2.283 218 Q HA 0.318 4.657 4.340 -0.002 0.000 0.301 218 Q C 1.212 177.143 176.000 -0.116 0.000 1.063 218 Q CA 1.462 57.058 55.803 -0.345 0.000 0.952 218 Q CB 0.030 28.322 28.738 -0.743 0.000 1.166 218 Q HN 1.780 nan 8.270 nan 0.000 0.381 219 G N 2.216 110.979 108.800 -0.062 0.000 2.217 219 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.246 219 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.246 219 G C 0.129 175.027 174.900 -0.003 0.000 0.990 219 G CA -0.044 45.045 45.100 -0.018 0.000 0.627 219 G HN 1.052 nan 8.290 nan 0.000 0.522 220 A N 1.547 124.355 122.820 -0.021 0.000 2.491 220 A HA 0.605 4.924 4.320 -0.002 0.000 0.261 220 A C -1.654 175.918 177.584 -0.020 0.000 1.101 220 A CA -0.505 51.509 52.037 -0.037 0.000 0.772 220 A CB 0.114 19.048 19.000 -0.111 0.000 1.043 220 A HN 0.195 nan 8.150 nan 0.000 0.501 221 P HA 0.229 nan 4.420 nan 0.000 0.267 221 P C -0.599 176.695 177.300 -0.010 0.000 1.205 221 P CA 0.026 63.128 63.100 0.002 0.000 0.765 221 P CB 0.506 32.207 31.700 0.002 0.000 0.828 222 C N 4.873 124.182 119.300 0.016 0.000 2.716 222 C HA 0.425 4.884 4.460 -0.002 0.000 0.366 222 C C -0.594 174.438 174.990 0.070 0.000 1.073 222 C CA -0.665 58.359 59.018 0.009 0.000 1.260 222 C CB 0.225 27.934 27.740 -0.052 0.000 1.755 222 C HN 0.611 nan 8.230 nan 0.000 0.475 223 K N 4.987 125.422 120.400 0.059 0.000 2.156 223 K HA 0.516 4.835 4.320 -0.002 0.000 0.271 223 K C -0.933 175.747 176.600 0.133 0.000 0.995 223 K CA -0.420 55.927 56.287 0.100 0.000 0.890 223 K CB 0.937 33.472 32.500 0.058 0.000 1.073 223 K HN 0.793 nan 8.250 nan 0.000 0.454 224 W N 4.739 126.031 121.300 -0.013 0.000 2.429 224 W HA 0.368 5.027 4.660 -0.002 0.000 0.314 224 W C -1.546 174.905 176.519 -0.112 0.000 1.062 224 W CA -0.374 56.928 57.345 -0.072 0.000 1.211 224 W CB 1.547 30.969 29.460 -0.062 0.000 1.305 224 W HN 0.539 nan 8.180 nan 0.000 0.476 225 T N 4.194 118.562 114.554 -0.309 0.000 2.890 225 T HA 0.323 4.672 4.350 -0.002 0.000 0.295 225 T C -0.482 173.943 174.700 -0.458 0.000 0.993 225 T CA -0.442 61.527 62.100 -0.218 0.000 0.979 225 T CB 1.294 70.091 68.868 -0.117 0.000 0.967 225 T HN 0.328 nan 8.240 nan 0.000 0.441 226 S N 0.767 116.306 115.700 -0.268 0.000 2.526 226 S HA 0.613 5.082 4.470 -0.002 0.000 0.293 226 S C 0.780 175.369 174.600 -0.017 0.000 1.092 226 S CA -0.685 57.412 58.200 -0.172 0.000 0.980 226 S CB 1.738 64.909 63.200 -0.048 0.000 1.048 226 S HN 0.708 nan 8.310 nan 0.000 0.483 227 T N -1.017 113.529 114.554 -0.014 0.000 3.044 227 T HA 0.523 4.872 4.350 -0.002 0.000 0.260 227 T C 0.724 175.455 174.700 0.051 0.000 1.019 227 T CA 0.204 62.319 62.100 0.024 0.000 0.921 227 T CB -0.038 68.833 68.868 0.005 0.000 1.053 227 T HN 1.091 nan 8.240 nan 0.000 0.533 228 G N -0.074 108.765 108.800 0.064 0.000 2.725 228 G HA2 0.504 4.463 3.960 -0.002 0.000 0.288 228 G HA3 0.504 4.463 3.960 -0.002 0.000 0.288 228 G C -1.583 173.413 174.900 0.159 0.000 1.399 228 G CA -1.242 43.922 45.100 0.107 0.000 0.859 228 G HN 0.251 nan 8.290 nan 0.000 0.479 229 Y N 0.185 120.514 120.300 0.049 0.000 2.805 229 Y HA 0.336 4.885 4.550 -0.002 0.000 0.337 229 Y C -0.126 175.823 175.900 0.081 0.000 1.252 229 Y CA 0.584 58.714 58.100 0.050 0.000 1.515 229 Y CB 0.524 38.995 38.460 0.017 0.000 1.305 229 Y HN 0.244 nan 8.280 nan 0.000 0.600 230 V N 7.633 127.267 119.914 -0.465 0.000 2.709 230 V HA 0.532 4.651 4.120 -0.002 0.000 0.308 230 V C -0.720 175.031 176.094 -0.572 0.000 1.062 230 V CA -1.105 61.040 62.300 -0.260 0.000 0.901 230 V CB 1.935 33.889 31.823 0.220 0.000 1.003 230 V HN 0.786 nan 8.190 nan 0.000 0.425 231 R N 3.940 124.292 120.500 -0.246 0.000 2.621 231 R HA 0.709 5.048 4.340 -0.002 0.000 0.292 231 R C -1.114 175.245 176.300 0.099 0.000 0.969 231 R CA -0.685 55.364 56.100 -0.084 0.000 0.887 231 R CB 1.821 32.100 30.300 -0.035 0.000 1.180 231 R HN 0.867 nan 8.270 nan 0.000 0.450 232 K N 3.059 123.597 120.400 0.229 0.000 2.469 232 K HA 0.352 4.671 4.320 -0.002 0.000 0.254 232 K C -1.370 175.324 176.600 0.157 0.000 0.939 232 K CA -0.787 55.629 56.287 0.214 0.000 0.812 232 K CB 1.398 34.096 32.500 0.329 0.000 1.301 232 K HN 0.133 nan 8.250 nan 0.000 0.433 233 F N 2.132 122.186 119.950 0.172 0.000 2.429 233 F HA 0.259 4.785 4.527 -0.001 0.000 0.348 233 F C -0.039 175.853 175.800 0.154 0.000 1.109 233 F CA 0.208 58.261 58.000 0.088 0.000 1.232 233 F CB 0.478 39.500 39.000 0.037 0.000 1.157 233 F HN 0.496 nan 8.300 nan 0.000 0.564 234 Y N 0.135 120.615 120.300 0.301 0.000 2.524 234 Y HA 0.852 5.401 4.550 -0.002 0.000 0.347 234 Y C -1.280 174.719 175.900 0.165 0.000 1.005 234 Y CA -2.179 56.024 58.100 0.172 0.000 1.025 234 Y CB 1.248 39.749 38.460 0.067 0.000 1.275 234 Y HN 0.677 nan 8.280 nan 0.000 0.460 235 A N 2.825 125.828 122.820 0.306 0.000 2.332 235 A HA 0.759 5.078 4.320 -0.002 0.000 0.300 235 A C -1.153 176.612 177.584 0.302 0.000 1.153 235 A CA -0.418 51.783 52.037 0.273 0.000 0.764 235 A CB 0.555 19.675 19.000 0.200 0.000 1.174 235 A HN 1.517 nan 8.150 nan 0.000 0.467 236 V N 0.638 120.738 119.914 0.310 0.000 2.769 236 V HA 0.919 5.038 4.120 -0.002 0.000 0.312 236 V C 0.239 176.445 176.094 0.187 0.000 1.061 236 V CA -0.092 62.328 62.300 0.201 0.000 0.931 236 V CB 1.166 33.042 31.823 0.088 0.000 1.010 236 V HN 1.096 nan 8.190 nan 0.000 0.433 237 T N 0.000 114.659 114.554 0.174 0.000 3.816 237 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 237 T CA 0.000 62.198 62.100 0.164 0.000 1.349 237 T CB 0.000 69.017 68.868 0.248 0.000 0.612 237 T HN 0.000 nan 8.240 nan 0.000 0.658