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 2tmk_1_A DATA FIRST_RESID 3 DATA SEQUENCE GRGKLILIEG LDRTGKTTQC NILYKKLQPN CKLLKFPERS TRIGGLINEY DATA SEQUENCE LTDDSFQLSD QAIHLLFSAN RWEIVDKIKK DLLEGKNIVM DRYVYSGVAY DATA SEQUENCE SAAKGTNGMD LDWCLQPDVG LLKPDLTLFL STQXXXXXXX XXXFGDERYE DATA SEQUENCE TVKFQEKVKQ TFMKLLDKEI RKGDESITIV DVTNKGIQEV EALIWQIVEP DATA SEQUENCE VLSTHIDHDK FSFF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 3 G C 0.000 174.909 174.900 0.015 0.000 0.946 3 G CA 0.000 45.114 45.100 0.024 0.000 0.502 4 R N -0.351 120.089 120.500 -0.099 0.000 2.643 4 R HA 0.719 5.056 4.340 -0.004 0.000 0.272 4 R C 0.576 176.833 176.300 -0.071 0.000 0.995 4 R CA -0.069 55.968 56.100 -0.105 0.000 1.032 4 R CB 1.149 31.302 30.300 -0.245 0.000 1.126 4 R HN 0.930 nan 8.270 nan 0.000 0.505 5 G N 1.421 110.204 108.800 -0.028 0.000 2.664 5 G HA2 0.189 4.147 3.960 -0.004 0.000 0.242 5 G HA3 0.189 4.147 3.960 -0.004 0.000 0.242 5 G C -0.858 174.031 174.900 -0.019 0.000 1.225 5 G CA -0.576 44.519 45.100 -0.008 0.000 0.849 5 G HN 0.440 nan 8.290 nan 0.000 0.581 6 K N -0.394 119.997 120.400 -0.015 0.000 2.123 6 K HA 0.446 4.763 4.320 -0.004 0.000 0.259 6 K C -0.227 176.367 176.600 -0.010 0.000 0.960 6 K CA -0.549 55.725 56.287 -0.023 0.000 0.872 6 K CB 2.178 34.655 32.500 -0.038 0.000 1.079 6 K HN 0.249 nan 8.250 nan 0.000 0.440 7 L N 4.266 125.479 121.223 -0.016 0.000 2.259 7 L HA 0.360 4.697 4.340 -0.004 0.000 0.288 7 L C -1.047 175.804 176.870 -0.033 0.000 1.051 7 L CA -0.614 54.205 54.840 -0.034 0.000 0.824 7 L CB 0.346 42.370 42.059 -0.060 0.000 1.206 7 L HN 0.485 nan 8.230 nan 0.000 0.429 8 I N 5.714 126.272 120.570 -0.020 0.000 2.336 8 I HA 0.300 4.468 4.170 -0.004 0.000 0.292 8 I C -0.205 175.918 176.117 0.009 0.000 0.991 8 I CA -0.616 60.684 61.300 0.000 0.000 1.227 8 I CB 1.599 39.609 38.000 0.017 0.000 1.366 8 I HN 0.400 nan 8.210 nan 0.000 0.466 9 L N 8.274 129.520 121.223 0.039 0.000 2.341 9 L HA 0.625 4.963 4.340 -0.004 0.000 0.278 9 L C -0.825 176.111 176.870 0.109 0.000 1.005 9 L CA -0.157 54.733 54.840 0.085 0.000 0.818 9 L CB 1.521 43.669 42.059 0.148 0.000 1.259 9 L HN 0.388 nan 8.230 nan 0.000 0.418 10 I N 4.884 125.523 120.570 0.114 0.000 2.411 10 I HA 0.411 4.579 4.170 -0.004 0.000 0.284 10 I C -0.184 176.013 176.117 0.133 0.000 1.012 10 I CA -0.560 60.797 61.300 0.095 0.000 1.119 10 I CB 1.294 39.328 38.000 0.056 0.000 1.261 10 I HN 0.552 nan 8.210 nan 0.000 0.448 11 E N 3.775 124.068 120.200 0.155 0.000 2.284 11 E HA 0.859 5.206 4.350 -0.004 0.000 0.255 11 E C 0.155 176.742 176.600 -0.023 0.000 1.052 11 E CA -0.425 56.102 56.400 0.212 0.000 0.904 11 E CB 2.163 32.080 29.700 0.361 0.000 1.217 11 E HN 0.794 nan 8.360 nan 0.000 0.438 12 G N -0.495 108.274 108.800 -0.052 0.000 2.369 12 G HA2 0.073 4.031 3.960 -0.004 0.000 0.307 12 G HA3 0.073 4.031 3.960 -0.004 0.000 0.307 12 G C -1.217 173.722 174.900 0.066 0.000 1.327 12 G CA -0.956 43.927 45.100 -0.361 0.000 0.963 12 G HN 0.272 nan 8.290 nan 0.000 0.590 13 L N 0.256 121.495 121.223 0.026 0.000 2.456 13 L HA 0.344 4.682 4.340 -0.004 0.000 0.257 13 L C 0.429 177.426 176.870 0.212 0.000 1.162 13 L CA -0.603 54.375 54.840 0.230 0.000 0.808 13 L CB 0.461 42.600 42.059 0.135 0.000 1.136 13 L HN 0.597 nan 8.230 nan 0.000 0.466 14 D N 0.566 121.156 120.400 0.316 0.000 2.443 14 D HA 0.191 4.828 4.640 -0.004 0.000 0.239 14 D C -0.040 176.358 176.300 0.164 0.000 1.136 14 D CA 0.050 54.220 54.000 0.283 0.000 0.879 14 D CB 0.268 41.328 40.800 0.434 0.000 1.195 14 D HN 0.300 nan 8.370 nan 0.000 0.443 15 R N -0.055 120.515 120.500 0.117 0.000 3.532 15 R HA -0.144 4.194 4.340 -0.004 0.000 0.284 15 R C 0.579 176.871 176.300 -0.014 0.000 1.140 15 R CA 1.147 57.267 56.100 0.033 0.000 0.768 15 R CB -2.910 27.368 30.300 -0.037 0.000 1.252 15 R HN 0.683 nan 8.270 nan 0.000 0.454 16 T N -5.109 109.437 114.554 -0.014 0.000 3.054 16 T HA 0.438 4.786 4.350 -0.004 0.000 0.255 16 T C 1.445 176.112 174.700 -0.055 0.000 1.035 16 T CA 0.449 62.512 62.100 -0.062 0.000 0.941 16 T CB 1.164 69.959 68.868 -0.121 0.000 1.026 16 T HN 0.856 nan 8.240 nan 0.000 0.533 17 G N 2.224 111.010 108.800 -0.023 0.000 2.195 17 G HA2 -0.361 3.596 3.960 -0.004 0.000 0.246 17 G HA3 -0.361 3.596 3.960 -0.004 0.000 0.246 17 G C 0.824 175.719 174.900 -0.008 0.000 0.984 17 G CA 0.647 45.739 45.100 -0.014 0.000 0.633 17 G HN 0.634 nan 8.290 nan 0.000 0.525 18 K N 0.154 120.547 120.400 -0.013 0.000 2.052 18 K HA -0.222 4.095 4.320 -0.004 0.000 0.215 18 K C 2.409 179.022 176.600 0.022 0.000 1.053 18 K CA 2.573 58.859 56.287 -0.001 0.000 0.934 18 K CB -0.522 31.983 32.500 0.009 0.000 0.717 18 K HN 0.399 nan 8.250 nan 0.000 0.450 19 T N 0.256 114.829 114.554 0.031 0.000 2.708 19 T HA -0.150 4.198 4.350 -0.004 0.000 0.266 19 T C 1.918 176.635 174.700 0.027 0.000 1.037 19 T CA 2.161 64.279 62.100 0.031 0.000 1.146 19 T CB -0.649 68.240 68.868 0.035 0.000 0.865 19 T HN 0.647 nan 8.240 nan 0.000 0.435 20 T N 0.839 115.408 114.554 0.025 0.000 2.833 20 T HA -0.126 4.221 4.350 -0.004 0.000 0.269 20 T C 1.948 176.666 174.700 0.029 0.000 1.054 20 T CA 0.778 62.893 62.100 0.025 0.000 1.135 20 T CB -0.286 68.592 68.868 0.017 0.000 0.869 20 T HN 0.170 nan 8.240 nan 0.000 0.466 21 Q N 0.379 120.194 119.800 0.026 0.000 2.079 21 Q HA 0.016 4.354 4.340 -0.004 0.000 0.200 21 Q C 2.785 178.818 176.000 0.056 0.000 0.974 21 Q CA 1.170 56.994 55.803 0.035 0.000 0.840 21 Q CB -1.096 27.657 28.738 0.025 0.000 0.898 21 Q HN 0.633 nan 8.270 nan 0.000 0.430 22 C N 1.374 120.705 119.300 0.050 0.000 2.413 22 C HA -0.094 4.363 4.460 -0.004 0.000 0.276 22 C C 2.370 177.415 174.990 0.092 0.000 1.248 22 C CA 0.544 59.597 59.018 0.059 0.000 1.742 22 C CB -1.119 26.637 27.740 0.027 0.000 2.017 22 C HN 0.545 nan 8.230 nan 0.000 0.481 23 N N 0.538 119.288 118.700 0.084 0.000 2.331 23 N HA 0.002 4.739 4.740 -0.004 0.000 0.180 23 N C 1.587 177.189 175.510 0.153 0.000 1.019 23 N CA 1.052 54.186 53.050 0.141 0.000 0.881 23 N CB -0.114 38.430 38.487 0.094 0.000 0.972 23 N HN 0.550 nan 8.380 nan 0.000 0.435 24 I N 0.547 121.171 120.570 0.091 0.000 2.233 24 I HA -0.211 3.957 4.170 -0.004 0.000 0.243 24 I C 2.207 178.359 176.117 0.058 0.000 1.093 24 I CA 0.550 61.879 61.300 0.048 0.000 1.380 24 I CB -0.025 37.989 38.000 0.024 0.000 1.067 24 I HN 0.023 nan 8.210 nan 0.000 0.413 25 L N 0.087 121.375 121.223 0.109 0.000 2.046 25 L HA -0.273 4.064 4.340 -0.004 0.000 0.208 25 L C 2.460 179.434 176.870 0.172 0.000 1.077 25 L CA 1.872 56.806 54.840 0.156 0.000 0.747 25 L CB -0.870 41.296 42.059 0.178 0.000 0.896 25 L HN 0.263 nan 8.230 nan 0.000 0.432 26 Y N 0.239 120.563 120.300 0.040 0.000 2.128 26 Y HA -0.296 4.251 4.550 -0.003 0.000 0.284 26 Y C 2.463 178.373 175.900 0.017 0.000 1.154 26 Y CA 2.026 60.142 58.100 0.027 0.000 1.149 26 Y CB -0.297 38.170 38.460 0.012 0.000 0.976 26 Y HN 0.042 nan 8.280 nan 0.000 0.505 27 K N 0.685 120.993 120.400 -0.154 0.000 2.280 27 K HA -0.146 4.172 4.320 -0.004 0.000 0.202 27 K C 2.065 178.556 176.600 -0.181 0.000 1.047 27 K CA 1.391 57.522 56.287 -0.260 0.000 0.942 27 K CB -0.227 32.200 32.500 -0.122 0.000 0.739 27 K HN 0.391 nan 8.250 nan 0.000 0.457 28 K N -0.295 120.041 120.400 -0.106 0.000 2.305 28 K HA 0.083 4.400 4.320 -0.004 0.000 0.199 28 K C 1.143 177.729 176.600 -0.023 0.000 1.047 28 K CA 0.600 56.822 56.287 -0.108 0.000 0.976 28 K CB 0.291 32.689 32.500 -0.171 0.000 0.765 28 K HN 0.058 nan 8.250 nan 0.000 0.474 29 L N 0.455 121.688 121.223 0.017 0.000 2.590 29 L HA 0.170 4.508 4.340 -0.004 0.000 0.227 29 L C 0.795 177.658 176.870 -0.011 0.000 1.099 29 L CA -0.178 54.700 54.840 0.063 0.000 0.872 29 L CB 0.143 42.277 42.059 0.125 0.000 1.088 29 L HN 0.227 nan 8.230 nan 0.000 0.479 30 Q N 2.148 121.874 119.800 -0.123 0.000 2.332 30 Q HA 0.061 4.399 4.340 -0.004 0.000 0.263 30 Q C -1.304 174.641 176.000 -0.092 0.000 0.979 30 Q CA -1.025 54.678 55.803 -0.167 0.000 0.885 30 Q CB 1.320 29.831 28.738 -0.378 0.000 1.218 30 Q HN 0.003 nan 8.270 nan 0.000 0.405 31 P HA -0.004 nan 4.420 nan 0.000 0.228 31 P C -0.059 177.239 177.300 -0.004 0.000 1.166 31 P CA 0.451 63.527 63.100 -0.040 0.000 0.812 31 P CB 0.269 31.956 31.700 -0.021 0.000 0.857 32 N N 0.250 118.956 118.700 0.011 0.000 3.210 32 N HA 0.128 4.866 4.740 -0.004 0.000 0.314 32 N C -1.218 174.325 175.510 0.055 0.000 1.291 32 N CA -0.085 52.985 53.050 0.034 0.000 1.202 32 N CB -1.088 37.419 38.487 0.034 0.000 1.475 32 N HN 0.072 nan 8.380 nan 0.000 0.554 33 C N 0.563 119.910 119.300 0.079 0.000 3.239 33 C HA 0.515 4.973 4.460 -0.004 0.000 0.329 33 C C -1.513 173.630 174.990 0.255 0.000 1.252 33 C CA -1.006 58.100 59.018 0.146 0.000 1.323 33 C CB 0.890 28.728 27.740 0.164 0.000 1.663 33 C HN 0.441 nan 8.230 nan 0.000 0.487 34 K N 2.420 122.941 120.400 0.201 0.000 2.371 34 K HA 0.700 5.018 4.320 -0.004 0.000 0.251 34 K C -1.608 174.949 176.600 -0.071 0.000 0.934 34 K CA -0.652 55.697 56.287 0.103 0.000 0.798 34 K CB 1.988 34.503 32.500 0.025 0.000 1.204 34 K HN 0.496 nan 8.250 nan 0.000 0.427 35 L N 4.298 125.297 121.223 -0.373 0.000 2.287 35 L HA 0.477 4.814 4.340 -0.004 0.000 0.287 35 L C -1.670 175.014 176.870 -0.312 0.000 1.022 35 L CA -0.685 53.873 54.840 -0.471 0.000 0.814 35 L CB 1.000 42.501 42.059 -0.929 0.000 1.217 35 L HN 0.459 nan 8.230 nan 0.000 0.420 36 L N 5.344 126.417 121.223 -0.251 0.000 2.356 36 L HA 0.584 4.922 4.340 -0.004 0.000 0.277 36 L C -0.810 175.855 176.870 -0.340 0.000 0.996 36 L CA -0.338 54.316 54.840 -0.309 0.000 0.822 36 L CB 1.528 43.398 42.059 -0.315 0.000 1.256 36 L HN 0.737 nan 8.230 nan 0.000 0.413 37 K N 3.872 124.042 120.400 -0.384 0.000 2.292 37 K HA 0.634 4.952 4.320 -0.004 0.000 0.257 37 K C -1.720 174.663 176.600 -0.362 0.000 0.940 37 K CA -0.362 55.763 56.287 -0.270 0.000 0.811 37 K CB 1.018 33.440 32.500 -0.131 0.000 1.120 37 K HN 0.366 nan 8.250 nan 0.000 0.428 38 F N 4.616 124.609 119.950 0.072 0.000 2.495 38 F HA 0.423 4.948 4.527 -0.004 0.000 0.327 38 F C -1.940 173.919 175.800 0.099 0.000 1.103 38 F CA -2.410 55.650 58.000 0.099 0.000 0.949 38 F CB 1.684 40.763 39.000 0.132 0.000 1.142 38 F HN 0.438 nan 8.300 nan 0.000 0.457 39 P HA 0.070 nan 4.420 nan 0.000 0.280 39 P C -0.734 176.703 177.300 0.229 0.000 1.244 39 P CA -0.308 63.036 63.100 0.408 0.000 0.784 39 P CB 1.319 33.275 31.700 0.426 0.000 0.913 40 E N 3.905 124.244 120.200 0.232 0.000 1.865 40 E HA -0.000 4.347 4.350 -0.004 0.000 0.269 40 E C 0.989 177.623 176.600 0.058 0.000 1.177 40 E CA -0.232 56.201 56.400 0.056 0.000 0.932 40 E CB -0.094 29.615 29.700 0.015 0.000 1.066 40 E HN 0.201 nan 8.360 nan 0.000 0.405 41 R N 2.608 123.127 120.500 0.031 0.000 2.328 41 R HA 0.086 4.423 4.340 -0.004 0.000 0.206 41 R C 0.573 176.869 176.300 -0.007 0.000 0.990 41 R CA 0.167 56.273 56.100 0.009 0.000 1.085 41 R CB -0.048 30.255 30.300 0.005 0.000 0.998 41 R HN 0.252 nan 8.270 nan 0.000 0.484 42 S N 0.986 116.682 115.700 -0.006 0.000 2.425 42 S HA -0.062 4.406 4.470 -0.004 0.000 0.225 42 S C 1.256 175.851 174.600 -0.007 0.000 1.024 42 S CA 1.033 59.226 58.200 -0.011 0.000 0.951 42 S CB 0.089 63.279 63.200 -0.015 0.000 0.796 42 S HN 0.674 nan 8.310 nan 0.000 0.498 43 T N 0.190 114.746 114.554 0.004 0.000 2.754 43 T HA 0.316 4.663 4.350 -0.004 0.000 0.286 43 T C 1.005 175.701 174.700 -0.007 0.000 0.997 43 T CA -0.495 61.609 62.100 0.007 0.000 0.982 43 T CB 0.661 69.544 68.868 0.026 0.000 1.027 43 T HN 0.063 nan 8.240 nan 0.000 0.529 44 R N -0.135 120.361 120.500 -0.007 0.000 2.081 44 R HA 0.089 4.426 4.340 -0.004 0.000 0.235 44 R C 2.455 178.738 176.300 -0.028 0.000 1.131 44 R CA 1.515 57.604 56.100 -0.019 0.000 0.960 44 R CB -0.589 29.704 30.300 -0.012 0.000 0.856 44 R HN 0.651 nan 8.270 nan 0.000 0.436 45 I N -0.210 120.349 120.570 -0.019 0.000 2.252 45 I HA -0.161 4.006 4.170 -0.004 0.000 0.245 45 I C 2.444 178.527 176.117 -0.057 0.000 1.102 45 I CA 1.385 62.665 61.300 -0.034 0.000 1.385 45 I CB -0.539 37.452 38.000 -0.016 0.000 1.064 45 I HN 0.340 nan 8.210 nan 0.000 0.414 46 G N 0.417 109.199 108.800 -0.029 0.000 2.432 46 G HA2 -0.190 3.767 3.960 -0.004 0.000 0.219 46 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.219 46 G C 1.695 176.561 174.900 -0.058 0.000 1.135 46 G CA 0.816 45.898 45.100 -0.029 0.000 0.767 46 G HN 0.502 nan 8.290 nan 0.000 0.550 47 G N 0.878 109.642 108.800 -0.061 0.000 2.402 47 G HA2 -0.127 3.831 3.960 -0.004 0.000 0.216 47 G HA3 -0.127 3.831 3.960 -0.004 0.000 0.216 47 G C 1.775 176.597 174.900 -0.131 0.000 1.162 47 G CA 0.647 45.697 45.100 -0.083 0.000 0.777 47 G HN 0.419 nan 8.290 nan 0.000 0.539 48 L N 0.148 121.292 121.223 -0.131 0.000 2.046 48 L HA -0.030 4.307 4.340 -0.004 0.000 0.208 48 L C 2.876 179.656 176.870 -0.150 0.000 1.077 48 L CA 0.740 55.481 54.840 -0.165 0.000 0.747 48 L CB -0.415 41.600 42.059 -0.074 0.000 0.896 48 L HN 0.203 nan 8.230 nan 0.000 0.432 49 I N 0.139 120.606 120.570 -0.170 0.000 2.208 49 I HA -0.326 3.841 4.170 -0.004 0.000 0.245 49 I C 2.340 178.407 176.117 -0.083 0.000 1.097 49 I CA 1.616 62.769 61.300 -0.245 0.000 1.363 49 I CB -0.427 37.344 38.000 -0.381 0.000 1.051 49 I HN 0.383 nan 8.210 nan 0.000 0.413 50 N N 1.119 119.773 118.700 -0.077 0.000 2.058 50 N HA -0.270 4.468 4.740 -0.004 0.000 0.191 50 N C 1.842 177.309 175.510 -0.071 0.000 1.037 50 N CA 1.745 54.766 53.050 -0.049 0.000 0.848 50 N CB -0.135 38.318 38.487 -0.056 0.000 1.021 50 N HN 0.269 nan 8.380 nan 0.000 0.422 51 E N -1.303 118.797 120.200 -0.166 0.000 2.097 51 E HA -0.284 4.064 4.350 -0.004 0.000 0.196 51 E C 1.818 178.344 176.600 -0.125 0.000 1.000 51 E CA 1.217 57.456 56.400 -0.268 0.000 0.804 51 E CB -0.313 29.034 29.700 -0.588 0.000 0.740 51 E HN 0.606 nan 8.360 nan 0.000 0.454 52 Y N 0.754 120.994 120.300 -0.101 0.000 2.224 52 Y HA -0.163 4.385 4.550 -0.003 0.000 0.289 52 Y C 1.822 177.742 175.900 0.033 0.000 1.146 52 Y CA 1.528 59.768 58.100 0.233 0.000 1.182 52 Y CB -0.059 38.572 38.460 0.284 0.000 0.983 52 Y HN 0.024 nan 8.280 nan 0.000 0.524 53 L N -0.537 120.740 121.223 0.090 0.000 2.240 53 L HA -0.095 4.242 4.340 -0.004 0.000 0.211 53 L C 2.315 179.116 176.870 -0.115 0.000 1.106 53 L CA 1.593 56.393 54.840 -0.067 0.000 0.793 53 L CB -0.604 41.469 42.059 0.024 0.000 0.927 53 L HN 0.366 nan 8.230 nan 0.000 0.446 54 T N -5.383 109.125 114.554 -0.076 0.000 3.044 54 T HA 0.024 4.372 4.350 -0.004 0.000 0.250 54 T C 0.333 174.988 174.700 -0.076 0.000 1.081 54 T CA -0.093 61.962 62.100 -0.074 0.000 1.040 54 T CB 0.155 68.989 68.868 -0.057 0.000 0.962 54 T HN 0.004 nan 8.240 nan 0.000 0.506 55 D N 2.032 122.388 120.400 -0.074 0.000 2.402 55 D HA 0.204 4.841 4.640 -0.004 0.000 0.252 55 D C 0.078 176.354 176.300 -0.040 0.000 1.294 55 D CA -0.648 53.326 54.000 -0.044 0.000 0.948 55 D CB 1.190 41.978 40.800 -0.020 0.000 1.202 55 D HN 0.126 nan 8.370 nan 0.000 0.561 56 D N 1.521 121.871 120.400 -0.083 0.000 2.378 56 D HA -0.119 4.519 4.640 -0.004 0.000 0.227 56 D C 1.167 177.439 176.300 -0.047 0.000 1.012 56 D CA 0.217 54.150 54.000 -0.112 0.000 0.905 56 D CB 0.260 40.984 40.800 -0.128 0.000 0.895 56 D HN 0.193 nan 8.370 nan 0.000 0.532 57 S N -0.636 115.067 115.700 0.005 0.000 2.414 57 S HA -0.077 4.391 4.470 -0.004 0.000 0.227 57 S C 0.503 175.150 174.600 0.078 0.000 1.022 57 S CA -0.471 57.747 58.200 0.030 0.000 0.958 57 S CB -0.658 62.565 63.200 0.039 0.000 0.797 57 S HN 0.250 nan 8.310 nan 0.000 0.493 58 F N 3.680 123.601 119.950 -0.048 0.000 2.490 58 F HA 0.448 4.972 4.527 -0.006 0.000 0.357 58 F C 0.012 175.820 175.800 0.013 0.000 1.166 58 F CA -0.612 57.381 58.000 -0.011 0.000 1.116 58 F CB 0.022 39.024 39.000 0.003 0.000 1.171 58 F HN 0.121 nan 8.300 nan 0.000 0.576 59 Q N 5.033 124.633 119.800 -0.334 0.000 2.274 59 Q HA 0.597 4.934 4.340 -0.004 0.000 0.256 59 Q C -1.508 174.241 176.000 -0.418 0.000 0.927 59 Q CA -0.305 55.331 55.803 -0.279 0.000 0.939 59 Q CB 1.504 30.154 28.738 -0.148 0.000 1.201 59 Q HN 0.704 nan 8.270 nan 0.000 0.426 60 L N 1.716 122.822 121.223 -0.196 0.000 2.543 60 L HA 0.458 4.795 4.340 -0.004 0.000 0.265 60 L C -0.755 176.110 176.870 -0.008 0.000 0.945 60 L CA -0.262 54.476 54.840 -0.169 0.000 0.869 60 L CB 2.074 43.989 42.059 -0.241 0.000 1.294 60 L HN 0.707 nan 8.230 nan 0.000 0.405 61 S N 1.836 117.517 115.700 -0.031 0.000 2.558 61 S HA 0.035 4.503 4.470 -0.004 0.000 0.287 61 S C 0.685 175.303 174.600 0.030 0.000 1.321 61 S CA 0.046 58.246 58.200 0.000 0.000 1.048 61 S CB 0.447 63.636 63.200 -0.019 0.000 0.844 61 S HN 0.677 nan 8.310 nan 0.000 0.512 62 D N 2.175 122.604 120.400 0.048 0.000 2.133 62 D HA -0.133 4.505 4.640 -0.004 0.000 0.195 62 D C 2.008 178.369 176.300 0.102 0.000 0.997 62 D CA 1.753 55.804 54.000 0.086 0.000 0.840 62 D CB -0.347 40.479 40.800 0.044 0.000 0.947 62 D HN 0.730 nan 8.370 nan 0.000 0.452 63 Q N 0.452 120.273 119.800 0.035 0.000 2.079 63 Q HA 0.002 4.340 4.340 -0.004 0.000 0.200 63 Q C 2.160 178.305 176.000 0.242 0.000 0.974 63 Q CA 1.542 57.418 55.803 0.121 0.000 0.840 63 Q CB -0.339 28.389 28.738 -0.016 0.000 0.898 63 Q HN 0.275 nan 8.270 nan 0.000 0.430 64 A N 0.280 123.167 122.820 0.112 0.000 1.877 64 A HA -0.168 4.150 4.320 -0.004 0.000 0.216 64 A C 2.061 179.662 177.584 0.028 0.000 1.186 64 A CA 1.382 53.460 52.037 0.068 0.000 0.620 64 A CB -0.619 18.386 19.000 0.008 0.000 0.822 64 A HN 0.392 nan 8.150 nan 0.000 0.443 65 I N -0.945 119.605 120.570 -0.034 0.000 2.315 65 I HA -0.165 4.003 4.170 -0.004 0.000 0.248 65 I C 2.137 178.296 176.117 0.069 0.000 1.117 65 I CA 2.060 63.253 61.300 -0.178 0.000 1.404 65 I CB -0.558 37.120 38.000 -0.536 0.000 1.071 65 I HN 0.564 nan 8.210 nan 0.000 0.419 66 H N 0.400 119.579 119.070 0.181 0.000 2.319 66 H HA -0.138 4.415 4.556 -0.005 0.000 0.299 66 H C 2.062 177.518 175.328 0.214 0.000 1.092 66 H CA 2.327 58.557 56.048 0.303 0.000 1.302 66 H CB -0.256 29.715 29.762 0.349 0.000 1.373 66 H HN 0.358 nan 8.280 nan 0.000 0.497 67 L N -0.163 121.163 121.223 0.172 0.000 2.131 67 L HA -0.155 4.182 4.340 -0.004 0.000 0.210 67 L C 2.416 179.273 176.870 -0.022 0.000 1.092 67 L CA 0.821 55.690 54.840 0.048 0.000 0.759 67 L CB -0.378 41.739 42.059 0.098 0.000 0.903 67 L HN 0.358 nan 8.230 nan 0.000 0.435 68 L N -1.577 119.612 121.223 -0.057 0.000 2.141 68 L HA -0.190 4.147 4.340 -0.004 0.000 0.209 68 L C 2.533 179.310 176.870 -0.155 0.000 1.094 68 L CA 1.084 55.846 54.840 -0.130 0.000 0.763 68 L CB -0.457 41.469 42.059 -0.222 0.000 0.908 68 L HN 0.141 nan 8.230 nan 0.000 0.437 69 F N -0.154 119.720 119.950 -0.127 0.000 2.146 69 F HA -0.218 4.308 4.527 -0.003 0.000 0.298 69 F C 3.003 178.671 175.800 -0.221 0.000 1.096 69 F CA 1.700 59.604 58.000 -0.159 0.000 1.275 69 F CB -0.695 38.189 39.000 -0.192 0.000 1.008 69 F HN -0.001 nan 8.300 nan 0.000 0.480 70 S N -0.220 115.439 115.700 -0.068 0.000 2.355 70 S HA -0.142 4.326 4.470 -0.004 0.000 0.222 70 S C 2.346 176.982 174.600 0.061 0.000 1.031 70 S CA 1.095 59.228 58.200 -0.111 0.000 0.993 70 S CB -0.611 62.530 63.200 -0.099 0.000 0.859 70 S HN 0.279 nan 8.310 nan 0.000 0.453 71 A N 1.965 124.832 122.820 0.079 0.000 1.940 71 A HA -0.183 4.135 4.320 -0.004 0.000 0.219 71 A C 2.083 179.731 177.584 0.107 0.000 1.176 71 A CA 1.851 53.957 52.037 0.115 0.000 0.631 71 A CB -1.225 17.793 19.000 0.030 0.000 0.814 71 A HN 0.803 nan 8.150 nan 0.000 0.446 72 N N -0.772 117.956 118.700 0.047 0.000 2.166 72 N HA -0.179 4.559 4.740 -0.004 0.000 0.186 72 N C 2.027 177.595 175.510 0.097 0.000 1.019 72 N CA 1.186 54.287 53.050 0.085 0.000 0.856 72 N CB -0.095 38.452 38.487 0.099 0.000 0.993 72 N HN 0.531 nan 8.380 nan 0.000 0.426 73 R N -0.465 119.959 120.500 -0.126 0.000 2.062 73 R HA -0.082 4.256 4.340 -0.004 0.000 0.229 73 R C 1.938 178.180 176.300 -0.096 0.000 1.128 73 R CA 1.420 57.311 56.100 -0.349 0.000 0.960 73 R CB -0.378 29.456 30.300 -0.777 0.000 0.855 73 R HN 0.360 nan 8.270 nan 0.000 0.432 74 W N 1.943 123.193 121.300 -0.083 0.000 2.424 74 W HA -0.168 4.492 4.660 0.000 0.000 0.264 74 W C 1.908 178.432 176.519 0.009 0.000 1.229 74 W CA 1.080 58.404 57.345 -0.036 0.000 1.208 74 W CB 0.090 29.512 29.460 -0.063 0.000 1.127 74 W HN 0.346 nan 8.180 nan 0.000 0.588 75 E N -0.762 119.586 120.200 0.246 0.000 2.442 75 E HA -0.080 4.267 4.350 -0.004 0.000 0.195 75 E C 1.587 178.283 176.600 0.159 0.000 1.030 75 E CA 0.713 57.218 56.400 0.174 0.000 0.869 75 E CB -0.151 29.625 29.700 0.126 0.000 0.857 75 E HN 0.207 nan 8.360 nan 0.000 0.505 76 I N 0.523 121.207 120.570 0.191 0.000 3.616 76 I HA -0.022 4.145 4.170 -0.004 0.000 0.296 76 I C 2.294 178.506 176.117 0.158 0.000 1.226 76 I CA 0.144 61.556 61.300 0.187 0.000 1.394 76 I CB -0.354 37.823 38.000 0.295 0.000 1.171 76 I HN 0.070 nan 8.210 nan 0.000 0.442 77 V N 2.127 122.128 119.914 0.145 0.000 2.363 77 V HA -0.335 3.782 4.120 -0.004 0.000 0.254 77 V C 2.189 178.320 176.094 0.061 0.000 1.074 77 V CA 2.360 64.709 62.300 0.082 0.000 1.069 77 V CB -0.327 31.491 31.823 -0.009 0.000 0.659 77 V HN 0.349 nan 8.190 nan 0.000 0.455 78 D N -0.392 120.062 120.400 0.090 0.000 2.117 78 D HA -0.176 4.462 4.640 -0.004 0.000 0.197 78 D C 2.203 178.531 176.300 0.046 0.000 0.987 78 D CA 1.575 55.615 54.000 0.068 0.000 0.829 78 D CB -0.158 40.691 40.800 0.082 0.000 0.961 78 D HN 0.505 nan 8.370 nan 0.000 0.460 79 K N 0.253 120.684 120.400 0.052 0.000 2.155 79 K HA 0.039 4.356 4.320 -0.004 0.000 0.203 79 K C 2.216 178.831 176.600 0.025 0.000 1.052 79 K CA 0.299 56.610 56.287 0.039 0.000 0.948 79 K CB 0.120 32.644 32.500 0.040 0.000 0.728 79 K HN 0.162 nan 8.250 nan 0.000 0.448 80 I N 1.298 121.882 120.570 0.023 0.000 2.113 80 I HA -0.318 3.850 4.170 -0.004 0.000 0.238 80 I C 2.524 178.627 176.117 -0.023 0.000 1.070 80 I CA 1.293 62.593 61.300 -0.001 0.000 1.332 80 I CB -0.263 37.737 38.000 0.001 0.000 1.044 80 I HN 0.170 nan 8.210 nan 0.000 0.402 81 K N 1.468 121.831 120.400 -0.062 0.000 2.044 81 K HA -0.286 4.032 4.320 -0.004 0.000 0.210 81 K C 2.255 178.860 176.600 0.007 0.000 1.049 81 K CA 1.850 58.069 56.287 -0.113 0.000 0.927 81 K CB -0.126 32.275 32.500 -0.165 0.000 0.713 81 K HN 0.126 nan 8.250 nan 0.000 0.443 82 K N 0.320 120.733 120.400 0.022 0.000 2.063 82 K HA -0.182 4.135 4.320 -0.004 0.000 0.208 82 K C 1.594 178.223 176.600 0.048 0.000 1.048 82 K CA 2.036 58.351 56.287 0.047 0.000 0.928 82 K CB -0.044 32.484 32.500 0.046 0.000 0.713 82 K HN 0.222 nan 8.250 nan 0.000 0.442 83 D N 0.693 121.115 120.400 0.037 0.000 2.144 83 D HA -0.125 4.512 4.640 -0.004 0.000 0.200 83 D C 1.994 178.318 176.300 0.040 0.000 0.978 83 D CA 0.866 54.888 54.000 0.037 0.000 0.833 83 D CB -0.030 40.787 40.800 0.027 0.000 0.961 83 D HN 0.238 nan 8.370 nan 0.000 0.470 84 L N 0.385 121.636 121.223 0.046 0.000 2.093 84 L HA -0.103 4.234 4.340 -0.004 0.000 0.208 84 L C 2.515 179.392 176.870 0.011 0.000 1.085 84 L CA 0.561 55.434 54.840 0.055 0.000 0.755 84 L CB -0.304 41.838 42.059 0.137 0.000 0.904 84 L HN 0.018 nan 8.230 nan 0.000 0.435 85 L N -0.448 120.775 121.223 -0.000 0.000 2.201 85 L HA -0.169 4.169 4.340 -0.004 0.000 0.212 85 L C 1.761 178.651 176.870 0.033 0.000 1.105 85 L CA 1.113 55.858 54.840 -0.157 0.000 0.775 85 L CB -0.410 41.592 42.059 -0.094 0.000 0.913 85 L HN 0.333 nan 8.230 nan 0.000 0.440 86 E N -0.278 119.964 120.200 0.070 0.000 2.445 86 E HA 0.086 4.434 4.350 -0.004 0.000 0.189 86 E C 1.370 178.015 176.600 0.076 0.000 1.069 86 E CA 0.430 56.888 56.400 0.096 0.000 0.871 86 E CB 0.289 30.035 29.700 0.076 0.000 0.991 86 E HN 0.516 nan 8.360 nan 0.000 0.481 87 G N 2.010 110.845 108.800 0.058 0.000 2.199 87 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.254 87 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.254 87 G C 0.172 175.095 174.900 0.038 0.000 0.982 87 G CA 0.077 45.206 45.100 0.047 0.000 0.632 87 G HN 0.212 nan 8.290 nan 0.000 0.529 88 K N 1.180 121.604 120.400 0.041 0.000 2.270 88 K HA 0.340 4.658 4.320 -0.004 0.000 0.276 88 K C 0.112 176.736 176.600 0.040 0.000 1.023 88 K CA -0.526 55.788 56.287 0.044 0.000 0.955 88 K CB 0.538 33.067 32.500 0.048 0.000 0.975 88 K HN 0.212 nan 8.250 nan 0.000 0.471 89 N N 2.285 121.013 118.700 0.047 0.000 2.515 89 N HA 0.325 5.063 4.740 -0.004 0.000 0.279 89 N C -0.353 175.187 175.510 0.051 0.000 1.164 89 N CA -0.147 52.928 53.050 0.043 0.000 0.982 89 N CB 1.093 39.611 38.487 0.051 0.000 1.170 89 N HN 0.365 nan 8.380 nan 0.000 0.474 90 I N 1.254 121.841 120.570 0.029 0.000 2.466 90 I HA 0.232 4.399 4.170 -0.004 0.000 0.289 90 I C -0.452 175.667 176.117 0.004 0.000 1.026 90 I CA -0.974 60.333 61.300 0.011 0.000 1.078 90 I CB 2.015 40.002 38.000 -0.023 0.000 1.249 90 I HN -0.002 nan 8.210 nan 0.000 0.429 91 V N 6.606 126.525 119.914 0.009 0.000 2.407 91 V HA 0.411 4.529 4.120 -0.004 0.000 0.278 91 V C -0.017 176.051 176.094 -0.043 0.000 1.037 91 V CA -0.353 61.952 62.300 0.008 0.000 0.900 91 V CB 1.435 33.285 31.823 0.046 0.000 0.983 91 V HN 0.693 nan 8.190 nan 0.000 0.459 92 M N 3.996 123.583 119.600 -0.022 0.000 2.181 92 M HA 0.419 4.896 4.480 -0.004 0.000 0.323 92 M C -0.946 175.386 176.300 0.054 0.000 1.004 92 M CA -0.501 54.789 55.300 -0.016 0.000 0.941 92 M CB 1.437 34.017 32.600 -0.034 0.000 1.579 92 M HN 0.669 nan 8.290 nan 0.000 0.427 93 D N 6.277 126.705 120.400 0.046 0.000 2.456 93 D HA 0.365 5.003 4.640 -0.004 0.000 0.219 93 D C -0.801 175.611 176.300 0.187 0.000 1.126 93 D CA 0.521 54.575 54.000 0.089 0.000 0.890 93 D CB 0.305 41.123 40.800 0.030 0.000 1.025 93 D HN 0.651 nan 8.370 nan 0.000 0.511 94 R N 1.263 121.920 120.500 0.262 0.000 0.930 94 R HA -0.216 4.122 4.340 -0.004 0.000 0.432 94 R C -1.484 175.115 176.300 0.500 0.000 1.364 94 R CA 0.065 56.374 56.100 0.348 0.000 1.105 94 R CB -0.972 29.494 30.300 0.276 0.000 3.282 94 R HN 0.537 nan 8.270 nan 0.000 0.518 95 Y N 1.060 121.480 120.300 0.200 0.000 2.990 95 Y HA 0.311 4.859 4.550 -0.003 0.000 0.244 95 Y C 1.033 176.819 175.900 -0.190 0.000 2.223 95 Y CA 0.128 58.230 58.100 0.005 0.000 0.976 95 Y CB -0.219 38.296 38.460 0.090 0.000 2.399 95 Y HN 0.245 nan 8.280 nan 0.000 0.388 96 V N 0.680 120.161 119.914 -0.722 0.000 2.809 96 V HA -0.122 3.996 4.120 -0.004 0.000 0.256 96 V C 1.297 177.046 176.094 -0.575 0.000 1.080 96 V CA 1.942 63.702 62.300 -0.900 0.000 1.102 96 V CB -1.010 29.915 31.823 -1.497 0.000 0.705 96 V HN 0.693 nan 8.190 nan 0.000 0.475 97 Y N 1.256 121.530 120.300 -0.044 0.000 2.200 97 Y HA -0.030 4.518 4.550 -0.003 0.000 0.290 97 Y C 3.079 178.998 175.900 0.033 0.000 1.137 97 Y CA 1.776 59.935 58.100 0.099 0.000 1.163 97 Y CB -0.976 37.706 38.460 0.371 0.000 0.988 97 Y HN 0.255 nan 8.280 nan 0.000 0.518 98 S N -0.283 115.601 115.700 0.306 0.000 2.368 98 S HA -0.155 4.313 4.470 -0.004 0.000 0.225 98 S C 2.416 177.024 174.600 0.013 0.000 1.030 98 S CA 1.175 59.530 58.200 0.258 0.000 0.999 98 S CB -0.927 62.415 63.200 0.237 0.000 0.844 98 S HN 0.658 nan 8.310 nan 0.000 0.459 99 G N 0.943 109.655 108.800 -0.147 0.000 2.418 99 G HA2 -0.156 3.801 3.960 -0.004 0.000 0.217 99 G HA3 -0.156 3.801 3.960 -0.004 0.000 0.217 99 G C 1.402 176.301 174.900 -0.001 0.000 1.158 99 G CA 1.126 46.100 45.100 -0.210 0.000 0.771 99 G HN 0.449 nan 8.290 nan 0.000 0.545 100 V N 1.066 120.951 119.914 -0.047 0.000 2.488 100 V HA 0.044 4.161 4.120 -0.004 0.000 0.246 100 V C 3.191 179.232 176.094 -0.089 0.000 1.046 100 V CA 1.733 64.032 62.300 -0.001 0.000 1.053 100 V CB -0.457 31.325 31.823 -0.068 0.000 0.679 100 V HN 0.467 nan 8.190 nan 0.000 0.458 101 A N -0.769 121.896 122.820 -0.258 0.000 1.854 101 A HA -0.170 4.148 4.320 -0.004 0.000 0.214 101 A C 2.059 179.413 177.584 -0.383 0.000 1.192 101 A CA 1.544 53.282 52.037 -0.498 0.000 0.611 101 A CB -0.813 17.413 19.000 -1.290 0.000 0.832 101 A HN 0.517 nan 8.150 nan 0.000 0.442 102 Y N 0.659 120.762 120.300 -0.329 0.000 2.403 102 Y HA -0.117 4.430 4.550 -0.004 0.000 0.291 102 Y C 2.885 178.737 175.900 -0.080 0.000 1.143 102 Y CA 1.441 59.410 58.100 -0.219 0.000 1.257 102 Y CB -0.137 38.242 38.460 -0.135 0.000 0.984 102 Y HN 0.274 nan 8.280 nan 0.000 0.550 103 S N -0.970 114.798 115.700 0.113 0.000 2.404 103 S HA 0.035 4.502 4.470 -0.004 0.000 0.223 103 S C 2.255 176.871 174.600 0.025 0.000 1.040 103 S CA 0.620 58.898 58.200 0.130 0.000 0.957 103 S CB -0.324 63.017 63.200 0.235 0.000 0.826 103 S HN 0.438 nan 8.310 nan 0.000 0.491 104 A N 1.437 124.240 122.820 -0.029 0.000 2.067 104 A HA 0.253 4.571 4.320 -0.004 0.000 0.219 104 A C 2.181 179.731 177.584 -0.057 0.000 1.158 104 A CA 1.386 53.393 52.037 -0.051 0.000 0.661 104 A CB -0.724 18.240 19.000 -0.060 0.000 0.801 104 A HN 0.473 nan 8.150 nan 0.000 0.452 105 A N 0.272 123.039 122.820 -0.088 0.000 1.972 105 A HA -0.135 4.182 4.320 -0.004 0.000 0.219 105 A C 2.002 179.629 177.584 0.072 0.000 1.169 105 A CA 1.604 53.578 52.037 -0.105 0.000 0.635 105 A CB -0.380 18.404 19.000 -0.360 0.000 0.810 105 A HN 0.545 nan 8.150 nan 0.000 0.446 106 K N -1.302 119.189 120.400 0.152 0.000 2.280 106 K HA 0.007 4.325 4.320 -0.004 0.000 0.202 106 K C 1.223 177.854 176.600 0.050 0.000 1.047 106 K CA 0.565 56.939 56.287 0.145 0.000 0.942 106 K CB -0.354 32.191 32.500 0.075 0.000 0.739 106 K HN 0.714 nan 8.250 nan 0.000 0.457 107 G N 1.891 110.698 108.800 0.011 0.000 2.179 107 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.257 107 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.257 107 G C 0.069 174.946 174.900 -0.039 0.000 1.010 107 G CA 0.522 45.612 45.100 -0.016 0.000 0.736 107 G HN 0.275 nan 8.290 nan 0.000 0.513 108 T N 0.357 114.876 114.554 -0.058 0.000 2.916 108 T HA 0.276 4.624 4.350 -0.004 0.000 0.303 108 T C 0.775 175.399 174.700 -0.127 0.000 1.025 108 T CA 0.182 62.228 62.100 -0.090 0.000 1.142 108 T CB 0.720 69.521 68.868 -0.112 0.000 0.947 108 T HN 0.496 nan 8.240 nan 0.000 0.544 109 N N 1.490 120.119 118.700 -0.118 0.000 2.359 109 N HA 0.224 4.962 4.740 -0.004 0.000 0.261 109 N C 1.375 176.767 175.510 -0.198 0.000 1.267 109 N CA 1.692 54.666 53.050 -0.126 0.000 0.864 109 N CB -0.079 38.348 38.487 -0.100 0.000 1.063 109 N HN 0.861 nan 8.380 nan 0.000 0.474 110 G N 3.129 111.815 108.800 -0.189 0.000 2.284 110 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.247 110 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.247 110 G C 0.327 174.987 174.900 -0.400 0.000 1.012 110 G CA 0.341 45.279 45.100 -0.271 0.000 0.618 110 G HN 0.573 nan 8.290 nan 0.000 0.521 111 M N 3.055 122.423 119.600 -0.386 0.000 3.347 111 M HA 0.325 4.802 4.480 -0.004 0.000 0.260 111 M C 0.187 176.430 176.300 -0.095 0.000 1.362 111 M CA -0.198 54.891 55.300 -0.351 0.000 1.497 111 M CB 0.070 32.426 32.600 -0.405 0.000 1.080 111 M HN 0.459 nan 8.290 nan 0.000 0.592 112 D N 0.025 120.425 120.400 0.001 0.000 2.511 112 D HA 0.207 4.844 4.640 -0.004 0.000 0.276 112 D C 1.029 177.363 176.300 0.056 0.000 1.220 112 D CA -0.671 53.341 54.000 0.020 0.000 1.077 112 D CB 0.703 41.514 40.800 0.019 0.000 1.126 112 D HN 0.240 nan 8.370 nan 0.000 0.583 113 L N -0.764 120.477 121.223 0.029 0.000 2.079 113 L HA -0.184 4.154 4.340 -0.004 0.000 0.210 113 L C 1.760 178.658 176.870 0.047 0.000 1.081 113 L CA 1.737 56.592 54.840 0.025 0.000 0.752 113 L CB -0.555 41.512 42.059 0.014 0.000 0.896 113 L HN 0.426 nan 8.230 nan 0.000 0.433 114 D N -0.911 119.529 120.400 0.066 0.000 2.077 114 D HA -0.249 4.389 4.640 -0.004 0.000 0.193 114 D C 1.777 178.127 176.300 0.084 0.000 0.989 114 D CA 1.463 55.505 54.000 0.069 0.000 0.831 114 D CB -0.179 40.666 40.800 0.076 0.000 0.979 114 D HN 0.296 nan 8.370 nan 0.000 0.449 115 W N 0.657 121.930 121.300 -0.045 0.000 2.338 115 W HA -0.256 4.399 4.660 -0.008 0.000 0.304 115 W C 2.107 178.583 176.519 -0.071 0.000 1.212 115 W CA 1.083 58.396 57.345 -0.054 0.000 1.264 115 W CB -0.338 29.077 29.460 -0.075 0.000 1.142 115 W HN 0.075 nan 8.180 nan 0.000 0.512 116 C N -0.145 119.269 119.300 0.190 0.000 2.419 116 C HA -0.154 4.303 4.460 -0.004 0.000 0.281 116 C C 2.586 177.596 174.990 0.034 0.000 1.336 116 C CA 1.025 60.056 59.018 0.023 0.000 1.770 116 C CB -1.625 26.114 27.740 -0.002 0.000 1.929 116 C HN 0.474 nan 8.230 nan 0.000 0.509 117 L N 0.563 121.758 121.223 -0.048 0.000 2.209 117 L HA -0.010 4.328 4.340 -0.004 0.000 0.207 117 L C 2.494 179.283 176.870 -0.136 0.000 1.094 117 L CA 1.746 56.524 54.840 -0.102 0.000 0.790 117 L CB -0.833 41.186 42.059 -0.066 0.000 0.932 117 L HN 0.198 nan 8.230 nan 0.000 0.447 118 Q N 0.801 120.499 119.800 -0.171 0.000 2.082 118 Q HA -0.191 4.147 4.340 -0.004 0.000 0.211 118 Q C -0.267 175.646 176.000 -0.145 0.000 1.002 118 Q CA 2.556 58.252 55.803 -0.178 0.000 0.868 118 Q CB -2.279 26.296 28.738 -0.271 0.000 0.931 118 Q HN 0.473 nan 8.270 nan 0.000 0.414 119 P HA -0.112 nan 4.420 nan 0.000 0.222 119 P C 0.283 177.675 177.300 0.154 0.000 1.147 119 P CA 1.177 64.229 63.100 -0.079 0.000 0.790 119 P CB 0.049 31.668 31.700 -0.135 0.000 0.780 120 D N -0.550 119.846 120.400 -0.007 0.000 2.350 120 D HA 0.039 4.677 4.640 -0.004 0.000 0.213 120 D C 0.491 176.787 176.300 -0.006 0.000 1.031 120 D CA 0.083 54.010 54.000 -0.122 0.000 0.861 120 D CB 0.156 40.641 40.800 -0.526 0.000 0.926 120 D HN 0.010 nan 8.370 nan 0.000 0.520 121 V N 0.567 120.544 119.914 0.104 0.000 2.540 121 V HA 0.291 4.408 4.120 -0.004 0.000 0.297 121 V C 1.616 177.907 176.094 0.328 0.000 1.024 121 V CA 1.359 63.767 62.300 0.179 0.000 1.105 121 V CB 0.742 32.627 31.823 0.103 0.000 0.938 121 V HN 0.491 nan 8.190 nan 0.000 0.482 122 G N 4.022 113.014 108.800 0.320 0.000 2.201 122 G HA2 -0.177 3.780 3.960 -0.004 0.000 0.212 122 G HA3 -0.177 3.780 3.960 -0.004 0.000 0.212 122 G C 0.034 175.157 174.900 0.371 0.000 0.994 122 G CA -0.167 45.145 45.100 0.354 0.000 0.644 122 G HN 0.538 nan 8.290 nan 0.000 0.508 123 L N 1.295 122.588 121.223 0.118 0.000 2.436 123 L HA 0.442 4.779 4.340 -0.004 0.000 0.265 123 L C 1.274 178.276 176.870 0.220 0.000 1.168 123 L CA -0.781 53.961 54.840 -0.163 0.000 0.815 123 L CB 0.859 42.608 42.059 -0.517 0.000 1.109 123 L HN 0.092 nan 8.230 nan 0.000 0.462 124 L N 3.471 124.735 121.223 0.067 0.000 2.534 124 L HA 0.013 4.350 4.340 -0.004 0.000 0.271 124 L C 0.483 177.355 176.870 0.004 0.000 1.178 124 L CA 0.397 55.142 54.840 -0.157 0.000 0.907 124 L CB 0.054 41.961 42.059 -0.253 0.000 1.164 124 L HN 0.516 nan 8.230 nan 0.000 0.482 125 K N 6.628 126.880 120.400 -0.248 0.000 2.276 125 K HA 0.305 4.623 4.320 -0.004 0.000 0.283 125 K C -2.166 174.350 176.600 -0.139 0.000 1.044 125 K CA -1.581 54.515 56.287 -0.318 0.000 0.944 125 K CB 0.967 33.088 32.500 -0.632 0.000 1.012 125 K HN 0.256 nan 8.250 nan 0.000 0.472 126 P HA -0.007 nan 4.420 nan 0.000 0.271 126 P C -0.496 176.785 177.300 -0.032 0.000 1.218 126 P CA -0.099 62.981 63.100 -0.034 0.000 0.780 126 P CB 0.778 32.488 31.700 0.016 0.000 0.901 127 D N 0.451 120.829 120.400 -0.037 0.000 2.178 127 D HA -0.048 4.589 4.640 -0.004 0.000 0.202 127 D C 0.529 176.811 176.300 -0.029 0.000 0.974 127 D CA 1.550 55.525 54.000 -0.042 0.000 0.841 127 D CB 0.139 40.910 40.800 -0.048 0.000 0.953 127 D HN 0.182 nan 8.370 nan 0.000 0.478 128 L N -0.115 121.102 121.223 -0.010 0.000 2.464 128 L HA 0.309 4.647 4.340 -0.004 0.000 0.266 128 L C -1.287 175.605 176.870 0.036 0.000 0.965 128 L CA -0.215 54.625 54.840 -0.000 0.000 0.833 128 L CB 2.539 44.586 42.059 -0.020 0.000 1.296 128 L HN -0.366 nan 8.230 nan 0.000 0.405 129 T N 6.141 120.722 114.554 0.045 0.000 2.833 129 T HA 0.571 4.919 4.350 -0.004 0.000 0.297 129 T C -0.500 174.226 174.700 0.044 0.000 1.015 129 T CA -0.205 61.940 62.100 0.075 0.000 0.963 129 T CB 0.539 69.460 68.868 0.087 0.000 0.955 129 T HN 0.408 nan 8.240 nan 0.000 0.449 130 L N 3.799 125.057 121.223 0.058 0.000 2.272 130 L HA 0.552 4.890 4.340 -0.004 0.000 0.289 130 L C -0.609 176.304 176.870 0.072 0.000 1.032 130 L CA -0.926 53.941 54.840 0.045 0.000 0.810 130 L CB 0.855 42.927 42.059 0.023 0.000 1.205 130 L HN 0.542 nan 8.230 nan 0.000 0.422 131 F N 4.999 124.886 119.950 -0.106 0.000 2.361 131 F HA 0.398 4.923 4.527 -0.004 0.000 0.364 131 F C -0.214 175.504 175.800 -0.137 0.000 1.120 131 F CA -0.705 57.195 58.000 -0.167 0.000 1.102 131 F CB 0.674 39.534 39.000 -0.234 0.000 1.183 131 F HN 0.226 nan 8.300 nan 0.000 0.476 132 L N 5.899 126.688 121.223 -0.723 0.000 2.407 132 L HA 0.204 4.541 4.340 -0.004 0.000 0.282 132 L C 0.417 176.783 176.870 -0.839 0.000 1.110 132 L CA -0.048 54.447 54.840 -0.574 0.000 0.863 132 L CB 0.281 42.126 42.059 -0.357 0.000 1.207 132 L HN 0.599 nan 8.230 nan 0.000 0.454 133 S N 2.469 117.865 115.700 -0.507 0.000 2.537 133 S HA 0.786 5.254 4.470 -0.004 0.000 0.301 133 S C -0.241 174.259 174.600 -0.167 0.000 1.092 133 S CA -0.453 57.545 58.200 -0.337 0.000 1.048 133 S CB 1.638 64.786 63.200 -0.087 0.000 1.053 133 S HN 0.673 nan 8.310 nan 0.000 0.501 134 T N 1.344 115.832 114.554 -0.109 0.000 2.903 134 T HA 0.597 4.945 4.350 -0.004 0.000 0.299 134 T C -0.846 173.835 174.700 -0.031 0.000 1.093 134 T CA -0.902 61.158 62.100 -0.067 0.000 1.002 134 T CB 1.449 70.273 68.868 -0.073 0.000 1.127 134 T HN 0.640 nan 8.240 nan 0.000 0.488 147 G N 3.660 112.072 108.800 -0.647 0.000 2.201 147 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.212 147 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.212 147 G C 0.417 175.197 174.900 -0.200 0.000 0.994 147 G CA 0.153 45.016 45.100 -0.394 0.000 0.644 147 G HN 0.646 nan 8.290 nan 0.000 0.508 148 D N 0.976 121.284 120.400 -0.154 0.000 2.340 148 D HA 0.127 4.764 4.640 -0.004 0.000 0.220 148 D C 0.666 176.905 176.300 -0.101 0.000 1.039 148 D CA 0.630 54.577 54.000 -0.090 0.000 0.866 148 D CB 0.575 41.349 40.800 -0.044 0.000 0.913 148 D HN 0.595 nan 8.370 nan 0.000 0.523 149 E N 0.500 120.614 120.200 -0.143 0.000 2.369 149 E HA 0.318 4.665 4.350 -0.004 0.000 0.270 149 E C -0.392 176.123 176.600 -0.143 0.000 0.909 149 E CA -0.851 55.473 56.400 -0.126 0.000 0.775 149 E CB 2.776 32.423 29.700 -0.087 0.000 1.270 149 E HN -0.124 nan 8.360 nan 0.000 0.445 150 R N 0.839 121.225 120.500 -0.191 0.000 2.734 150 R HA -0.032 4.306 4.340 -0.004 0.000 0.266 150 R C -0.306 175.969 176.300 -0.042 0.000 1.044 150 R CA 0.714 56.687 56.100 -0.212 0.000 1.128 150 R CB 0.183 30.207 30.300 -0.459 0.000 1.010 150 R HN 0.645 nan 8.270 nan 0.000 0.461 151 Y N -1.547 118.763 120.300 0.016 0.000 4.174 151 Y HA -0.273 4.274 4.550 -0.005 0.000 0.342 151 Y C -0.068 176.032 175.900 0.333 0.000 1.178 151 Y CA 1.057 59.313 58.100 0.260 0.000 1.879 151 Y CB -1.406 37.373 38.460 0.532 0.000 0.896 151 Y HN 0.720 nan 8.280 nan 0.000 0.429 152 E N 2.264 122.578 120.200 0.190 0.000 2.222 152 E HA 0.295 4.643 4.350 -0.004 0.000 0.312 152 E C 0.497 177.033 176.600 -0.106 0.000 1.263 152 E CA 0.666 56.956 56.400 -0.184 0.000 1.356 152 E CB -0.159 29.049 29.700 -0.820 0.000 1.180 152 E HN 0.429 nan 8.360 nan 0.000 0.494 153 T N -3.476 111.258 114.554 0.299 0.000 2.912 153 T HA 0.198 4.546 4.350 -0.004 0.000 0.299 153 T C 1.098 176.029 174.700 0.385 0.000 1.052 153 T CA -0.888 61.401 62.100 0.316 0.000 0.996 153 T CB 1.708 70.706 68.868 0.217 0.000 1.070 153 T HN -0.070 nan 8.240 nan 0.000 0.465 154 V N 2.286 122.392 119.914 0.321 0.000 2.278 154 V HA -0.196 3.922 4.120 -0.004 0.000 0.251 154 V C 2.666 178.860 176.094 0.167 0.000 1.062 154 V CA 1.703 64.130 62.300 0.211 0.000 1.038 154 V CB -0.666 31.238 31.823 0.135 0.000 0.646 154 V HN 0.830 nan 8.190 nan 0.000 0.447 155 K N -0.819 119.681 120.400 0.167 0.000 2.147 155 K HA -0.129 4.188 4.320 -0.004 0.000 0.205 155 K C 1.974 178.685 176.600 0.184 0.000 1.049 155 K CA 1.392 57.765 56.287 0.143 0.000 0.936 155 K CB -0.688 31.889 32.500 0.128 0.000 0.722 155 K HN 0.505 nan 8.250 nan 0.000 0.446 156 F N 2.752 122.746 119.950 0.074 0.000 2.128 156 F HA -0.102 4.423 4.527 -0.004 0.000 0.295 156 F C 2.162 177.978 175.800 0.028 0.000 1.100 156 F CA 1.223 59.250 58.000 0.045 0.000 1.260 156 F CB -0.173 38.870 39.000 0.072 0.000 1.009 156 F HN -0.023 nan 8.300 nan 0.000 0.476 157 Q N 0.710 120.521 119.800 0.019 0.000 2.152 157 Q HA -0.245 4.092 4.340 -0.004 0.000 0.206 157 Q C 2.058 177.985 176.000 -0.122 0.000 0.985 157 Q CA 2.053 57.813 55.803 -0.071 0.000 0.863 157 Q CB -0.677 28.134 28.738 0.121 0.000 0.904 157 Q HN 0.600 nan 8.270 nan 0.000 0.422 158 E N 0.675 120.842 120.200 -0.054 0.000 2.085 158 E HA -0.163 4.184 4.350 -0.004 0.000 0.194 158 E C 2.042 178.582 176.600 -0.100 0.000 0.994 158 E CA 0.985 57.358 56.400 -0.045 0.000 0.801 158 E CB -0.015 29.682 29.700 -0.005 0.000 0.743 158 E HN 0.325 nan 8.360 nan 0.000 0.453 159 K N 0.460 120.763 120.400 -0.162 0.000 2.057 159 K HA -0.089 4.229 4.320 -0.004 0.000 0.206 159 K C 2.248 178.653 176.600 -0.324 0.000 1.050 159 K CA 1.068 57.234 56.287 -0.203 0.000 0.935 159 K CB -0.108 32.288 32.500 -0.173 0.000 0.715 159 K HN -0.003 nan 8.250 nan 0.000 0.439 160 V N 2.406 121.990 119.914 -0.549 0.000 2.343 160 V HA -0.253 3.864 4.120 -0.004 0.000 0.247 160 V C 2.467 178.413 176.094 -0.247 0.000 1.051 160 V CA 1.646 63.572 62.300 -0.623 0.000 1.036 160 V CB -0.459 30.763 31.823 -1.002 0.000 0.654 160 V HN 0.357 nan 8.190 nan 0.000 0.451 161 K N 0.162 120.506 120.400 -0.094 0.000 2.032 161 K HA -0.291 4.027 4.320 -0.004 0.000 0.209 161 K C 2.269 178.908 176.600 0.065 0.000 1.048 161 K CA 2.243 58.584 56.287 0.090 0.000 0.927 161 K CB -0.207 32.325 32.500 0.053 0.000 0.712 161 K HN 0.527 nan 8.250 nan 0.000 0.441 162 Q N -0.189 119.600 119.800 -0.018 0.000 2.224 162 Q HA -0.094 4.243 4.340 -0.004 0.000 0.203 162 Q C 1.411 177.385 176.000 -0.043 0.000 0.970 162 Q CA 1.663 57.453 55.803 -0.022 0.000 0.865 162 Q CB 0.161 28.877 28.738 -0.037 0.000 0.922 162 Q HN 0.364 nan 8.270 nan 0.000 0.445 163 T N 0.011 114.507 114.554 -0.097 0.000 2.851 163 T HA -0.058 4.289 4.350 -0.004 0.000 0.262 163 T C 1.170 175.804 174.700 -0.110 0.000 1.043 163 T CA 0.697 62.714 62.100 -0.138 0.000 1.140 163 T CB -0.264 68.458 68.868 -0.243 0.000 0.872 163 T HN 0.207 nan 8.240 nan 0.000 0.446 164 F N 1.185 121.030 119.950 -0.176 0.000 2.095 164 F HA -0.033 4.492 4.527 -0.003 0.000 0.298 164 F C 2.324 177.935 175.800 -0.315 0.000 1.104 164 F CA 0.960 58.804 58.000 -0.260 0.000 1.232 164 F CB -0.565 38.253 39.000 -0.303 0.000 0.987 164 F HN 0.041 nan 8.300 nan 0.000 0.475 165 M N 0.089 119.689 119.600 0.000 0.000 2.080 165 M HA -0.216 4.262 4.480 -0.004 0.000 0.260 165 M C 2.207 178.480 176.300 -0.045 0.000 1.068 165 M CA 1.674 56.943 55.300 -0.053 0.000 1.109 165 M CB -0.653 31.946 32.600 -0.002 0.000 1.342 165 M HN -0.046 nan 8.290 nan 0.000 0.405 166 K N -0.540 119.843 120.400 -0.029 0.000 2.057 166 K HA -0.195 4.123 4.320 -0.004 0.000 0.207 166 K C 1.854 178.443 176.600 -0.017 0.000 1.049 166 K CA 1.306 57.580 56.287 -0.023 0.000 0.931 166 K CB -0.323 32.162 32.500 -0.025 0.000 0.714 166 K HN 0.219 nan 8.250 nan 0.000 0.440 167 L N 1.468 122.682 121.223 -0.016 0.000 1.961 167 L HA -0.164 4.174 4.340 -0.004 0.000 0.210 167 L C 1.950 178.828 176.870 0.014 0.000 1.072 167 L CA 1.650 56.501 54.840 0.019 0.000 0.749 167 L CB -0.634 41.451 42.059 0.042 0.000 0.889 167 L HN 0.197 nan 8.230 nan 0.000 0.432 168 L N -0.169 121.021 121.223 -0.055 0.000 2.043 168 L HA -0.257 4.081 4.340 -0.004 0.000 0.212 168 L C 2.367 179.194 176.870 -0.071 0.000 1.075 168 L CA 1.782 56.544 54.840 -0.129 0.000 0.752 168 L CB -0.968 40.917 42.059 -0.290 0.000 0.891 168 L HN 0.499 nan 8.230 nan 0.000 0.432 169 D N 0.123 120.491 120.400 -0.054 0.000 2.144 169 D HA -0.196 4.442 4.640 -0.004 0.000 0.199 169 D C 2.106 178.402 176.300 -0.007 0.000 0.984 169 D CA 1.358 55.341 54.000 -0.028 0.000 0.834 169 D CB 0.139 40.926 40.800 -0.022 0.000 0.955 169 D HN 0.160 nan 8.370 nan 0.000 0.465 170 K N -0.073 120.331 120.400 0.005 0.000 2.025 170 K HA -0.105 4.212 4.320 -0.004 0.000 0.207 170 K C 2.121 178.743 176.600 0.037 0.000 1.049 170 K CA 1.116 57.417 56.287 0.024 0.000 0.933 170 K CB -0.102 32.419 32.500 0.035 0.000 0.714 170 K HN 0.209 nan 8.250 nan 0.000 0.438 171 E N 0.922 121.154 120.200 0.052 0.000 2.160 171 E HA -0.184 4.164 4.350 -0.004 0.000 0.195 171 E C 2.037 178.658 176.600 0.035 0.000 0.991 171 E CA 0.923 57.365 56.400 0.071 0.000 0.810 171 E CB -0.254 29.515 29.700 0.114 0.000 0.742 171 E HN 0.210 nan 8.360 nan 0.000 0.466 172 I N 1.202 121.779 120.570 0.011 0.000 2.179 172 I HA -0.252 3.916 4.170 -0.004 0.000 0.242 172 I C 2.448 178.570 176.117 0.008 0.000 1.088 172 I CA 1.237 62.538 61.300 0.002 0.000 1.357 172 I CB -0.302 37.692 38.000 -0.010 0.000 1.051 172 I HN -0.015 nan 8.210 nan 0.000 0.409 173 R N 0.385 120.892 120.500 0.011 0.000 2.096 173 R HA -0.222 4.116 4.340 -0.004 0.000 0.240 173 R C 2.140 178.450 176.300 0.017 0.000 1.139 173 R CA 1.640 57.748 56.100 0.013 0.000 0.952 173 R CB -0.496 29.813 30.300 0.014 0.000 0.854 173 R HN 0.321 nan 8.270 nan 0.000 0.436 174 K N -0.858 119.557 120.400 0.025 0.000 2.360 174 K HA -0.074 4.244 4.320 -0.004 0.000 0.201 174 K C 1.075 177.689 176.600 0.023 0.000 1.046 174 K CA 0.968 57.272 56.287 0.029 0.000 0.940 174 K CB 0.118 32.644 32.500 0.043 0.000 0.748 174 K HN 0.529 nan 8.250 nan 0.000 0.465 175 G N 1.408 110.219 108.800 0.018 0.000 2.154 175 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.186 175 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.186 175 G C -0.676 174.229 174.900 0.008 0.000 1.000 175 G CA -0.159 44.947 45.100 0.011 0.000 0.664 175 G HN 0.304 nan 8.290 nan 0.000 0.513 176 D N 0.910 121.317 120.400 0.012 0.000 2.336 176 D HA 0.425 5.062 4.640 -0.004 0.000 0.249 176 D C 1.221 177.520 176.300 -0.002 0.000 1.213 176 D CA -0.159 53.845 54.000 0.007 0.000 0.870 176 D CB 0.595 41.411 40.800 0.026 0.000 1.076 176 D HN 0.511 nan 8.370 nan 0.000 0.483 177 E N 1.001 121.195 120.200 -0.009 0.000 2.481 177 E HA -0.033 4.314 4.350 -0.004 0.000 0.198 177 E C 1.433 178.022 176.600 -0.018 0.000 1.027 177 E CA -0.023 56.369 56.400 -0.014 0.000 0.900 177 E CB 0.341 30.032 29.700 -0.014 0.000 0.993 177 E HN 0.397 nan 8.360 nan 0.000 0.482 178 S N 0.497 116.186 115.700 -0.017 0.000 2.607 178 S HA 0.052 4.520 4.470 -0.004 0.000 0.224 178 S C 0.739 175.332 174.600 -0.012 0.000 0.969 178 S CA -0.102 58.089 58.200 -0.016 0.000 0.927 178 S CB -0.321 62.870 63.200 -0.015 0.000 0.772 178 S HN 0.086 nan 8.310 nan 0.000 0.533 179 I N 2.434 122.990 120.570 -0.023 0.000 2.321 179 I HA 0.301 4.469 4.170 -0.004 0.000 0.291 179 I C -0.510 175.591 176.117 -0.027 0.000 0.998 179 I CA -0.257 61.016 61.300 -0.044 0.000 1.227 179 I CB 1.614 39.553 38.000 -0.101 0.000 1.368 179 I HN -0.002 nan 8.210 nan 0.000 0.466 180 T N 7.067 121.616 114.554 -0.008 0.000 2.786 180 T HA 0.534 4.882 4.350 -0.004 0.000 0.283 180 T C -0.026 174.695 174.700 0.034 0.000 0.992 180 T CA -0.361 61.741 62.100 0.004 0.000 0.954 180 T CB 1.151 70.019 68.868 -0.001 0.000 0.934 180 T HN 0.269 nan 8.240 nan 0.000 0.440 181 I N 3.471 124.067 120.570 0.043 0.000 2.291 181 I HA 0.248 4.416 4.170 -0.004 0.000 0.292 181 I C -0.232 175.907 176.117 0.036 0.000 1.064 181 I CA -0.627 60.727 61.300 0.091 0.000 1.269 181 I CB 0.828 38.892 38.000 0.105 0.000 1.418 181 I HN 0.284 nan 8.210 nan 0.000 0.485 182 V N 5.576 125.489 119.914 -0.001 0.000 2.334 182 V HA 0.074 4.192 4.120 -0.004 0.000 0.267 182 V C 0.086 176.142 176.094 -0.064 0.000 1.040 182 V CA -0.576 61.704 62.300 -0.032 0.000 0.866 182 V CB 1.234 33.034 31.823 -0.039 0.000 1.019 182 V HN 0.681 nan 8.190 nan 0.000 0.468 183 D N 4.064 124.440 120.400 -0.040 0.000 2.346 183 D HA 0.167 4.804 4.640 -0.004 0.000 0.260 183 D C 0.842 177.111 176.300 -0.052 0.000 1.252 183 D CA -0.253 53.719 54.000 -0.048 0.000 0.895 183 D CB 1.307 42.092 40.800 -0.024 0.000 1.097 183 D HN 0.437 nan 8.370 nan 0.000 0.489 184 V N 1.509 121.379 119.914 -0.074 0.000 3.342 184 V HA 0.188 4.306 4.120 -0.004 0.000 0.322 184 V C 0.767 176.830 176.094 -0.052 0.000 1.370 184 V CA -0.025 62.237 62.300 -0.062 0.000 1.170 184 V CB -1.051 30.724 31.823 -0.080 0.000 1.101 184 V HN 0.630 nan 8.190 nan 0.000 0.442 185 T N -0.509 114.017 114.554 -0.046 0.000 2.867 185 T HA 0.191 4.539 4.350 -0.004 0.000 0.297 185 T C 0.673 175.356 174.700 -0.028 0.000 0.989 185 T CA 0.944 63.021 62.100 -0.037 0.000 1.159 185 T CB -0.358 68.492 68.868 -0.030 0.000 0.928 185 T HN 0.705 nan 8.240 nan 0.000 0.538 186 N N 0.401 119.084 118.700 -0.027 0.000 2.732 186 N HA -0.184 4.554 4.740 -0.004 0.000 0.250 186 N C -0.549 174.950 175.510 -0.020 0.000 1.097 186 N CA 1.136 54.173 53.050 -0.022 0.000 0.812 186 N CB -0.916 37.561 38.487 -0.017 0.000 1.148 186 N HN 0.730 nan 8.380 nan 0.000 0.572 187 K N 0.474 120.860 120.400 -0.022 0.000 2.110 187 K HA 0.542 4.859 4.320 -0.004 0.000 0.263 187 K C 0.812 177.401 176.600 -0.018 0.000 0.975 187 K CA -0.273 56.003 56.287 -0.019 0.000 0.895 187 K CB 1.299 33.788 32.500 -0.019 0.000 1.060 187 K HN 0.117 nan 8.250 nan 0.000 0.448 188 G N 1.008 109.799 108.800 -0.014 0.000 2.528 188 G HA2 0.199 4.156 3.960 -0.004 0.000 0.289 188 G HA3 0.199 4.156 3.960 -0.004 0.000 0.289 188 G C 1.087 175.980 174.900 -0.013 0.000 1.192 188 G CA -0.671 44.421 45.100 -0.014 0.000 0.921 188 G HN 0.628 nan 8.290 nan 0.000 0.512 189 I N -0.345 120.218 120.570 -0.012 0.000 2.087 189 I HA -0.318 3.849 4.170 -0.004 0.000 0.240 189 I C 2.999 179.110 176.117 -0.010 0.000 1.054 189 I CA 1.670 62.964 61.300 -0.010 0.000 1.311 189 I CB -0.226 37.769 38.000 -0.010 0.000 1.024 189 I HN 0.557 nan 8.210 nan 0.000 0.402 190 Q N 0.022 119.814 119.800 -0.013 0.000 2.124 190 Q HA -0.274 4.064 4.340 -0.004 0.000 0.202 190 Q C 2.153 178.149 176.000 -0.008 0.000 0.977 190 Q CA 1.700 57.493 55.803 -0.016 0.000 0.850 190 Q CB -0.208 28.517 28.738 -0.021 0.000 0.901 190 Q HN 0.558 nan 8.270 nan 0.000 0.429 191 E N 0.296 120.492 120.200 -0.005 0.000 2.072 191 E HA -0.149 4.198 4.350 -0.004 0.000 0.191 191 E C 2.013 178.618 176.600 0.008 0.000 0.985 191 E CA 0.957 57.357 56.400 0.001 0.000 0.801 191 E CB 0.222 29.920 29.700 -0.003 0.000 0.750 191 E HN 0.102 nan 8.360 nan 0.000 0.452 192 V N 1.561 121.476 119.914 0.002 0.000 2.295 192 V HA -0.280 3.838 4.120 -0.004 0.000 0.246 192 V C 2.466 178.576 176.094 0.026 0.000 1.049 192 V CA 2.289 64.592 62.300 0.005 0.000 1.024 192 V CB -0.739 31.079 31.823 -0.009 0.000 0.648 192 V HN 0.425 nan 8.190 nan 0.000 0.447 193 E N 0.691 120.907 120.200 0.026 0.000 2.070 193 E HA -0.291 4.056 4.350 -0.004 0.000 0.197 193 E C 2.174 178.827 176.600 0.088 0.000 1.004 193 E CA 1.771 58.198 56.400 0.045 0.000 0.805 193 E CB -0.312 29.391 29.700 0.005 0.000 0.744 193 E HN 0.554 nan 8.360 nan 0.000 0.451 194 A N 0.990 123.848 122.820 0.064 0.000 1.902 194 A HA -0.157 4.160 4.320 -0.004 0.000 0.217 194 A C 2.263 179.925 177.584 0.130 0.000 1.181 194 A CA 1.413 53.510 52.037 0.099 0.000 0.623 194 A CB -0.731 18.302 19.000 0.055 0.000 0.818 194 A HN 0.353 nan 8.150 nan 0.000 0.443 195 L N -0.309 120.962 121.223 0.080 0.000 2.017 195 L HA -0.201 4.136 4.340 -0.004 0.000 0.208 195 L C 2.484 179.398 176.870 0.074 0.000 1.073 195 L CA 0.945 55.822 54.840 0.061 0.000 0.745 195 L CB -0.484 41.593 42.059 0.029 0.000 0.894 195 L HN 0.327 nan 8.230 nan 0.000 0.432 196 I N -0.826 119.799 120.570 0.091 0.000 2.118 196 I HA -0.388 3.780 4.170 -0.004 0.000 0.241 196 I C 2.341 178.544 176.117 0.143 0.000 1.070 196 I CA 1.840 63.200 61.300 0.100 0.000 1.327 196 I CB -1.377 36.694 38.000 0.117 0.000 1.034 196 I HN 0.596 nan 8.210 nan 0.000 0.405 197 W N 2.052 123.349 121.300 -0.004 0.000 2.338 197 W HA -0.263 4.395 4.660 -0.004 0.000 0.304 197 W C 2.446 178.964 176.519 -0.003 0.000 1.212 197 W CA 1.371 58.714 57.345 -0.003 0.000 1.264 197 W CB -0.160 29.297 29.460 -0.004 0.000 1.142 197 W HN 0.338 nan 8.180 nan 0.000 0.512 198 Q N -0.168 119.676 119.800 0.072 0.000 2.368 198 Q HA -0.192 4.146 4.340 -0.004 0.000 0.210 198 Q C 1.886 177.821 176.000 -0.108 0.000 0.982 198 Q CA 1.577 57.362 55.803 -0.030 0.000 0.884 198 Q CB -0.180 28.578 28.738 0.033 0.000 0.933 198 Q HN 0.452 nan 8.270 nan 0.000 0.460 199 I N -1.728 118.779 120.570 -0.105 0.000 3.339 199 I HA -0.086 4.081 4.170 -0.004 0.000 0.285 199 I C 1.837 177.851 176.117 -0.171 0.000 1.201 199 I CA 0.175 61.412 61.300 -0.106 0.000 1.434 199 I CB 0.208 38.178 38.000 -0.051 0.000 1.152 199 I HN -0.062 nan 8.210 nan 0.000 0.443 200 V N 1.252 121.026 119.914 -0.233 0.000 2.379 200 V HA -0.229 3.889 4.120 -0.004 0.000 0.245 200 V C 2.496 178.286 176.094 -0.507 0.000 1.044 200 V CA 1.972 64.090 62.300 -0.303 0.000 1.036 200 V CB -0.485 31.209 31.823 -0.216 0.000 0.664 200 V HN 0.457 nan 8.190 nan 0.000 0.453 201 E N 0.361 120.042 120.200 -0.864 0.000 2.049 201 E HA -0.250 4.097 4.350 -0.004 0.000 0.198 201 E C -0.100 176.266 176.600 -0.390 0.000 1.007 201 E CA 2.011 57.902 56.400 -0.847 0.000 0.809 201 E CB -0.918 28.194 29.700 -0.980 0.000 0.749 201 E HN 0.467 nan 8.360 nan 0.000 0.450 202 P HA -0.204 nan 4.420 nan 0.000 0.214 202 P C 1.608 178.825 177.300 -0.138 0.000 1.169 202 P CA 1.551 64.553 63.100 -0.164 0.000 0.908 202 P CB -0.066 31.555 31.700 -0.132 0.000 0.791 203 V N -0.626 119.201 119.914 -0.144 0.000 2.324 203 V HA -0.248 3.870 4.120 -0.004 0.000 0.250 203 V C 2.420 178.451 176.094 -0.105 0.000 1.060 203 V CA 1.718 63.952 62.300 -0.111 0.000 1.042 203 V CB -1.357 30.404 31.823 -0.103 0.000 0.650 203 V HN 0.108 nan 8.190 nan 0.000 0.450 204 L N -0.346 120.794 121.223 -0.138 0.000 2.265 204 L HA -0.124 4.214 4.340 -0.004 0.000 0.215 204 L C 2.398 179.231 176.870 -0.063 0.000 1.117 204 L CA 1.263 56.043 54.840 -0.100 0.000 0.782 204 L CB -0.457 41.527 42.059 -0.125 0.000 0.914 204 L HN 0.333 nan 8.230 nan 0.000 0.441 205 S N -1.654 114.004 115.700 -0.069 0.000 2.404 205 S HA -0.019 4.449 4.470 -0.004 0.000 0.223 205 S C 0.949 175.543 174.600 -0.010 0.000 1.040 205 S CA 0.120 58.301 58.200 -0.032 0.000 0.957 205 S CB -0.008 63.169 63.200 -0.040 0.000 0.826 205 S HN 0.329 nan 8.310 nan 0.000 0.491 206 T N 3.401 117.940 114.554 -0.025 0.000 2.819 206 T HA -0.116 4.231 4.350 -0.004 0.000 0.282 206 T C 0.002 174.711 174.700 0.015 0.000 1.013 206 T CA 0.560 62.656 62.100 -0.007 0.000 1.159 206 T CB -0.247 68.600 68.868 -0.036 0.000 1.007 206 T HN 0.329 nan 8.240 nan 0.000 0.514 207 H N 4.101 123.148 119.070 -0.039 0.000 2.767 207 H HA 0.305 4.859 4.556 -0.004 0.000 0.316 207 H C -0.442 174.856 175.328 -0.049 0.000 1.059 207 H CA -0.195 55.830 56.048 -0.037 0.000 1.461 207 H CB 0.253 29.998 29.762 -0.028 0.000 1.475 207 H HN 0.491 nan 8.280 nan 0.000 0.531 208 I N 5.376 125.570 120.570 -0.627 0.000 2.466 208 I HA 0.048 4.216 4.170 -0.004 0.000 0.289 208 I C -0.203 175.528 176.117 -0.643 0.000 1.026 208 I CA -0.970 60.021 61.300 -0.515 0.000 1.078 208 I CB 1.846 39.661 38.000 -0.309 0.000 1.249 208 I HN 0.534 nan 8.210 nan 0.000 0.429 209 D N 4.773 124.888 120.400 -0.475 0.000 2.488 209 D HA -0.084 4.554 4.640 -0.004 0.000 0.238 209 D C 1.295 177.462 176.300 -0.222 0.000 1.138 209 D CA 0.357 54.200 54.000 -0.261 0.000 0.873 209 D CB 0.878 41.609 40.800 -0.115 0.000 1.183 209 D HN 0.596 nan 8.370 nan 0.000 0.458 210 H N 1.927 120.888 119.070 -0.181 0.000 2.472 210 H HA -0.202 4.352 4.556 -0.004 0.000 0.296 210 H C -0.135 175.065 175.328 -0.213 0.000 1.120 210 H CA 1.603 57.561 56.048 -0.150 0.000 1.250 210 H CB 0.534 30.265 29.762 -0.051 0.000 1.366 210 H HN 0.403 nan 8.280 nan 0.000 0.524 211 D N -0.428 119.884 120.400 -0.147 0.000 2.571 211 D HA 0.129 4.767 4.640 -0.004 0.000 0.239 211 D C -0.107 176.011 176.300 -0.303 0.000 1.267 211 D CA -0.194 53.699 54.000 -0.179 0.000 0.823 211 D CB 0.771 41.611 40.800 0.067 0.000 1.056 211 D HN 0.075 nan 8.370 nan 0.000 0.494 212 K N 1.256 121.356 120.400 -0.502 0.000 2.263 212 K HA 0.435 4.753 4.320 -0.004 0.000 0.272 212 K C -1.340 174.899 176.600 -0.601 0.000 1.033 212 K CA -0.307 55.757 56.287 -0.373 0.000 0.884 212 K CB 0.505 32.866 32.500 -0.231 0.000 1.107 212 K HN -0.185 nan 8.250 nan 0.000 0.460 213 F N 0.330 120.221 119.950 -0.097 0.000 2.613 213 F HA 0.368 4.893 4.527 -0.003 0.000 0.314 213 F C 0.080 175.652 175.800 -0.379 0.000 1.075 213 F CA -0.726 57.095 58.000 -0.299 0.000 0.945 213 F CB 2.321 41.027 39.000 -0.490 0.000 1.310 213 F HN 0.279 nan 8.300 nan 0.000 0.467 214 S N 0.795 116.318 115.700 -0.297 0.000 2.578 214 S HA 0.819 5.287 4.470 -0.004 0.000 0.301 214 S C -1.371 172.841 174.600 -0.646 0.000 1.091 214 S CA -0.455 57.572 58.200 -0.288 0.000 1.032 214 S CB 1.022 64.109 63.200 -0.188 0.000 1.064 214 S HN 0.352 nan 8.310 nan 0.000 0.508 215 F N 0.499 120.410 119.950 -0.064 0.000 2.620 215 F HA 0.602 5.127 4.527 -0.004 0.000 0.320 215 F C -0.144 175.575 175.800 -0.134 0.000 1.069 215 F CA -1.011 56.947 58.000 -0.069 0.000 0.953 215 F CB 0.794 39.809 39.000 0.026 0.000 1.322 215 F HN 0.431 nan 8.300 nan 0.000 0.479 216 F N 0.000 120.053 119.950 0.172 0.000 2.286 216 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 216 F CA 0.000 58.041 58.000 0.068 0.000 1.383 216 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574