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 1lbu_1_A DATA FIRST_RESID 1 DATA SEQUENCE DGcYTWSGTL SEGSSGEAVR QLQIRVAGYP GTGAQLAIDG QFGPATKAAV DATA SEQUENCE QRFQSAYGLA ADGIAGPATF NKIYQLQDDD cTPVNFTYAE LNRcNSDWSG DATA SEQUENCE GKVSAATARA NALVTMWKLQ AMRHAMGDKP ITVNGGFRSV TcNSNVGGAS DATA SEQUENCE NSRHMYGHAA DLGAGSQGFc ALAQAARNHG FTEILGPGYP GHNDHTHVAG DATA SEQUENCE GDGRFWSAPS cGI 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.252 176.300 -0.080 0.000 2.045 1 D CA 0.000 53.934 54.000 -0.110 0.000 0.868 1 D CB 0.000 40.717 40.800 -0.138 0.000 0.688 2 G N -0.908 107.862 108.800 -0.050 0.000 2.798 2 G HA2 0.263 4.222 3.960 -0.000 0.000 0.202 2 G HA3 0.263 4.222 3.960 -0.000 0.000 0.202 2 G C 2.012 176.911 174.900 -0.002 0.000 1.149 2 G CA 1.269 46.355 45.100 -0.023 0.000 0.713 2 G HN 1.228 nan 8.290 nan 0.000 0.749 3 c N -0.493 118.139 118.600 0.054 0.000 2.396 3 c HA 0.214 4.784 4.570 -0.000 0.000 0.281 3 c C 0.875 175.017 174.090 0.086 0.000 1.208 3 c CA 1.235 57.620 56.329 0.094 0.000 1.754 3 c CB -0.526 42.086 42.510 0.169 0.000 2.044 3 c HN 0.392 nan 8.230 nan 0.000 0.449 4 Y N -0.735 119.502 120.300 -0.105 0.000 2.521 4 Y HA 0.436 4.986 4.550 -0.000 0.000 0.332 4 Y C -0.812 174.936 175.900 -0.253 0.000 1.121 4 Y CA -0.465 57.459 58.100 -0.293 0.000 1.037 4 Y CB 1.545 39.689 38.460 -0.528 0.000 1.330 4 Y HN 0.250 nan 8.280 nan 0.000 0.452 5 T N 4.649 118.708 114.554 -0.825 0.000 2.841 5 T HA 0.268 4.617 4.350 -0.000 0.000 0.285 5 T C -1.102 173.279 174.700 -0.532 0.000 0.991 5 T CA -0.533 61.358 62.100 -0.349 0.000 0.966 5 T CB 0.951 69.657 68.868 -0.270 0.000 0.962 5 T HN 0.448 nan 8.240 nan 0.000 0.438 6 W N 2.407 123.570 121.300 -0.229 0.000 2.272 6 W HA 0.210 4.869 4.660 -0.000 0.000 0.318 6 W C 1.108 177.425 176.519 -0.336 0.000 1.255 6 W CA -0.615 56.441 57.345 -0.481 0.000 1.200 6 W CB 0.861 29.495 29.460 -1.377 0.000 1.170 6 W HN 0.819 nan 8.180 nan 0.000 0.549 7 S N 2.031 117.706 115.700 -0.041 0.000 2.458 7 S HA 0.280 4.750 4.470 -0.000 0.000 0.223 7 S C 0.722 175.366 174.600 0.074 0.000 1.019 7 S CA 0.381 58.580 58.200 -0.002 0.000 0.937 7 S CB 0.669 63.855 63.200 -0.022 0.000 0.788 7 S HN 0.565 nan 8.310 nan 0.000 0.511 8 G N 0.287 109.168 108.800 0.134 0.000 2.559 8 G HA2 0.472 4.432 3.960 -0.000 0.000 0.291 8 G HA3 0.472 4.432 3.960 -0.000 0.000 0.291 8 G C -1.096 174.015 174.900 0.351 0.000 1.424 8 G CA -0.813 44.414 45.100 0.212 0.000 0.786 8 G HN 0.005 nan 8.290 nan 0.000 0.485 9 T N 0.478 115.217 114.554 0.308 0.000 2.939 9 T HA 0.346 4.696 4.350 -0.000 0.000 0.319 9 T C 0.155 174.971 174.700 0.193 0.000 1.082 9 T CA 0.592 62.841 62.100 0.249 0.000 1.133 9 T CB 0.084 69.001 68.868 0.082 0.000 1.019 9 T HN 0.375 nan 8.240 nan 0.000 0.548 10 L N 2.681 124.001 121.223 0.163 0.000 2.386 10 L HA 0.673 5.013 4.340 -0.000 0.000 0.271 10 L C 0.142 176.827 176.870 -0.308 0.000 0.993 10 L CA -0.720 54.164 54.840 0.075 0.000 0.819 10 L CB 2.062 44.350 42.059 0.381 0.000 1.294 10 L HN 0.847 nan 8.230 nan 0.000 0.414 11 S N 0.131 115.404 115.700 -0.712 0.000 2.656 11 S HA 0.437 4.906 4.470 -0.000 0.000 0.273 11 S C -0.927 172.914 174.600 -1.265 0.000 1.168 11 S CA -1.147 56.383 58.200 -1.115 0.000 0.817 11 S CB 1.428 64.341 63.200 -0.478 0.000 1.146 11 S HN 0.572 nan 8.310 nan 0.000 0.475 12 E N 0.047 119.706 120.200 -0.901 0.000 2.608 12 E HA 0.342 4.692 4.350 -0.000 0.000 0.259 12 E C 1.199 177.697 176.600 -0.171 0.000 0.951 12 E CA 1.421 57.640 56.400 -0.302 0.000 0.945 12 E CB -0.067 29.579 29.700 -0.090 0.000 0.916 12 E HN 1.203 nan 8.360 nan 0.000 0.477 13 G N 2.513 111.295 108.800 -0.030 0.000 2.238 13 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.217 13 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.217 13 G C 0.410 175.320 174.900 0.017 0.000 0.996 13 G CA -0.020 45.076 45.100 -0.006 0.000 0.632 13 G HN 0.500 nan 8.290 nan 0.000 0.503 14 S N 0.550 116.256 115.700 0.010 0.000 2.585 14 S HA 0.663 5.133 4.470 -0.000 0.000 0.273 14 S C 0.388 175.078 174.600 0.150 0.000 1.339 14 S CA 0.649 58.897 58.200 0.079 0.000 1.028 14 S CB 1.423 64.682 63.200 0.098 0.000 0.906 14 S HN 1.770 nan 8.310 nan 0.000 0.528 15 S N 0.041 115.816 115.700 0.124 0.000 2.537 15 S HA 0.901 5.371 4.470 -0.000 0.000 0.271 15 S C -0.411 174.245 174.600 0.092 0.000 1.148 15 S CA -0.257 58.007 58.200 0.107 0.000 0.868 15 S CB 1.506 64.751 63.200 0.075 0.000 1.115 15 S HN 1.528 nan 8.310 nan 0.000 0.461 16 G N 1.140 109.986 108.800 0.077 0.000 2.361 16 G HA2 0.228 4.188 3.960 -0.000 0.000 0.331 16 G HA3 0.228 4.188 3.960 -0.000 0.000 0.331 16 G C -0.117 174.814 174.900 0.051 0.000 1.324 16 G CA -0.027 45.111 45.100 0.062 0.000 0.984 16 G HN 0.624 nan 8.290 nan 0.000 0.586 17 E N -0.197 120.023 120.200 0.034 0.000 2.153 17 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 17 E C 2.805 179.378 176.600 -0.045 0.000 0.988 17 E CA 2.202 58.594 56.400 -0.013 0.000 0.811 17 E CB -0.532 29.168 29.700 0.001 0.000 0.746 17 E HN 0.931 nan 8.360 nan 0.000 0.466 18 A N 0.136 123.000 122.820 0.073 0.000 1.933 18 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 18 A C 2.552 180.299 177.584 0.273 0.000 1.175 18 A CA 1.583 53.725 52.037 0.176 0.000 0.628 18 A CB -0.496 18.683 19.000 0.298 0.000 0.814 18 A HN 0.177 nan 8.150 nan 0.000 0.444 19 V N -0.490 119.533 119.914 0.181 0.000 2.379 19 V HA -0.172 3.947 4.120 -0.000 0.000 0.245 19 V C 2.569 178.683 176.094 0.032 0.000 1.044 19 V CA 1.921 64.313 62.300 0.154 0.000 1.036 19 V CB -0.740 31.187 31.823 0.175 0.000 0.664 19 V HN 0.560 nan 8.190 nan 0.000 0.453 20 R N -0.366 120.129 120.500 -0.009 0.000 2.083 20 R HA -0.244 4.096 4.340 -0.000 0.000 0.237 20 R C 2.480 178.714 176.300 -0.111 0.000 1.137 20 R CA 1.927 57.988 56.100 -0.064 0.000 0.951 20 R CB -0.191 30.068 30.300 -0.068 0.000 0.851 20 R HN 0.389 nan 8.270 nan 0.000 0.434 21 Q N 0.396 120.095 119.800 -0.168 0.000 2.084 21 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 21 Q C 1.916 177.903 176.000 -0.022 0.000 0.978 21 Q CA 1.288 56.935 55.803 -0.260 0.000 0.844 21 Q CB -0.297 27.943 28.738 -0.829 0.000 0.898 21 Q HN 0.269 nan 8.270 nan 0.000 0.426 22 L N 0.178 121.492 121.223 0.152 0.000 2.093 22 L HA -0.170 4.169 4.340 -0.000 0.000 0.208 22 L C 1.897 178.645 176.870 -0.204 0.000 1.085 22 L CA 1.718 56.546 54.840 -0.020 0.000 0.755 22 L CB -0.378 41.665 42.059 -0.027 0.000 0.904 22 L HN 0.221 nan 8.230 nan 0.000 0.435 23 Q N -0.370 119.328 119.800 -0.171 0.000 2.135 23 Q HA -0.203 4.136 4.340 -0.000 0.000 0.204 23 Q C 2.268 178.158 176.000 -0.183 0.000 0.981 23 Q CA 2.139 57.827 55.803 -0.192 0.000 0.856 23 Q CB -0.275 28.370 28.738 -0.156 0.000 0.902 23 Q HN 0.594 nan 8.270 nan 0.000 0.425 24 I N 0.553 121.007 120.570 -0.193 0.000 2.163 24 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 24 I C 2.127 178.040 176.117 -0.340 0.000 1.085 24 I CA 0.971 62.144 61.300 -0.211 0.000 1.347 24 I CB -0.281 37.581 38.000 -0.230 0.000 1.044 24 I HN 0.190 nan 8.210 nan 0.000 0.408 25 R N 0.677 120.846 120.500 -0.552 0.000 2.096 25 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 25 R C 1.837 177.907 176.300 -0.382 0.000 1.127 25 R CA 1.440 57.048 56.100 -0.821 0.000 0.968 25 R CB -1.296 28.442 30.300 -0.937 0.000 0.861 25 R HN 0.488 nan 8.270 nan 0.000 0.440 26 V N -2.672 117.079 119.914 -0.271 0.000 3.444 26 V HA 0.450 4.570 4.120 -0.000 0.000 0.308 26 V C 1.694 177.838 176.094 0.082 0.000 1.371 26 V CA 0.446 62.729 62.300 -0.028 0.000 1.141 26 V CB 0.090 31.817 31.823 -0.158 0.000 1.037 26 V HN 0.065 nan 8.190 nan 0.000 0.433 27 A N 1.433 124.247 122.820 -0.010 0.000 2.070 27 A HA 0.082 4.402 4.320 -0.000 0.000 0.220 27 A C 2.117 179.667 177.584 -0.057 0.000 1.159 27 A CA 1.602 53.618 52.037 -0.034 0.000 0.656 27 A CB -0.900 18.072 19.000 -0.047 0.000 0.800 27 A HN 0.853 nan 8.150 nan 0.000 0.453 28 G N -2.666 106.098 108.800 -0.060 0.000 2.848 28 G HA2 0.143 4.103 3.960 -0.000 0.000 0.208 28 G HA3 0.143 4.103 3.960 -0.000 0.000 0.208 28 G C 0.276 174.946 174.900 -0.384 0.000 1.152 28 G CA 0.329 45.291 45.100 -0.229 0.000 0.789 28 G HN 0.521 nan 8.290 nan 0.000 0.531 29 Y N 0.116 120.481 120.300 0.109 0.000 2.516 29 Y HA 0.275 4.825 4.550 -0.000 0.000 0.341 29 Y C -1.503 174.408 175.900 0.018 0.000 0.912 29 Y CA -2.098 56.057 58.100 0.091 0.000 1.167 29 Y CB 1.660 40.201 38.460 0.135 0.000 1.195 29 Y HN 0.103 nan 8.280 nan 0.000 0.610 30 P HA 0.234 nan 4.420 nan 0.000 0.251 30 P C 0.580 177.895 177.300 0.025 0.000 1.223 30 P CA 0.962 64.078 63.100 0.028 0.000 0.796 30 P CB 1.197 32.887 31.700 -0.017 0.000 1.068 31 G N -0.286 108.528 108.800 0.023 0.000 2.629 31 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.686 31 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.686 31 G C -0.596 174.310 174.900 0.010 0.000 1.232 31 G CA -0.796 44.315 45.100 0.018 0.000 0.803 31 G HN 0.060 nan 8.290 nan 0.000 0.638 32 T N 0.946 115.511 114.554 0.017 0.000 2.908 32 T HA 0.461 4.811 4.350 -0.000 0.000 0.301 32 T C 1.777 176.553 174.700 0.127 0.000 1.019 32 T CA 2.024 64.163 62.100 0.064 0.000 1.152 32 T CB 0.712 69.619 68.868 0.064 0.000 0.966 32 T HN 2.463 nan 8.240 nan 0.000 0.540 33 G N 1.615 110.570 108.800 0.258 0.000 2.225 33 G HA2 0.004 3.964 3.960 -0.000 0.000 0.267 33 G HA3 0.004 3.964 3.960 -0.000 0.000 0.267 33 G C 0.121 175.045 174.900 0.040 0.000 1.024 33 G CA 0.124 45.346 45.100 0.203 0.000 0.784 33 G HN 1.183 nan 8.290 nan 0.000 0.507 34 A N -1.248 121.601 122.820 0.049 0.000 2.435 34 A HA 0.935 5.255 4.320 -0.000 0.000 0.296 34 A C -0.228 177.354 177.584 -0.004 0.000 1.147 34 A CA -0.324 51.714 52.037 0.003 0.000 0.775 34 A CB 1.568 20.568 19.000 0.000 0.000 1.340 34 A HN 0.555 nan 8.150 nan 0.000 0.427 35 Q N 0.315 120.099 119.800 -0.026 0.000 2.285 35 Q HA 0.468 4.808 4.340 -0.000 0.000 0.269 35 Q C -1.864 174.109 176.000 -0.046 0.000 1.030 35 Q CA -0.761 55.015 55.803 -0.045 0.000 0.788 35 Q CB 2.087 30.793 28.738 -0.054 0.000 1.266 35 Q HN 0.731 nan 8.270 nan 0.000 0.438 36 L N 2.703 123.894 121.223 -0.053 0.000 2.380 36 L HA 0.511 4.851 4.340 -0.000 0.000 0.273 36 L C -0.656 176.181 176.870 -0.054 0.000 1.138 36 L CA 0.402 55.211 54.840 -0.053 0.000 0.832 36 L CB 1.040 43.063 42.059 -0.059 0.000 1.124 36 L HN 0.693 nan 8.230 nan 0.000 0.454 37 A N 6.373 129.164 122.820 -0.048 0.000 2.366 37 A HA 0.464 4.784 4.320 -0.000 0.000 0.272 37 A C -0.034 177.522 177.584 -0.045 0.000 1.135 37 A CA -0.335 51.679 52.037 -0.039 0.000 0.804 37 A CB -0.295 18.687 19.000 -0.029 0.000 1.064 37 A HN 0.722 nan 8.150 nan 0.000 0.499 38 I N 3.322 123.870 120.570 -0.036 0.000 2.257 38 I HA 0.150 4.319 4.170 -0.000 0.000 0.290 38 I C 0.053 176.154 176.117 -0.027 0.000 1.137 38 I CA -0.069 61.206 61.300 -0.041 0.000 1.255 38 I CB 0.410 38.389 38.000 -0.035 0.000 1.485 38 I HN 0.806 nan 8.210 nan 0.000 0.534 39 D N 2.962 123.346 120.400 -0.028 0.000 2.469 39 D HA 0.109 4.748 4.640 -0.000 0.000 0.213 39 D C 1.286 177.583 176.300 -0.005 0.000 1.135 39 D CA 0.198 54.191 54.000 -0.012 0.000 0.834 39 D CB 0.699 41.494 40.800 -0.008 0.000 1.009 39 D HN 0.527 nan 8.370 nan 0.000 0.507 40 G N 0.394 109.187 108.800 -0.012 0.000 2.168 40 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.263 40 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.263 40 G C 0.061 174.986 174.900 0.041 0.000 0.977 40 G CA 0.366 45.472 45.100 0.011 0.000 0.659 40 G HN 0.510 nan 8.290 nan 0.000 0.533 41 Q N -0.819 119.003 119.800 0.036 0.000 2.333 41 Q HA 0.653 4.992 4.340 -0.000 0.000 0.265 41 Q C -0.677 175.390 176.000 0.110 0.000 0.989 41 Q CA -0.916 54.933 55.803 0.077 0.000 0.842 41 Q CB 0.645 29.415 28.738 0.054 0.000 1.262 41 Q HN 0.188 nan 8.270 nan 0.000 0.451 42 F N 3.358 123.317 119.950 0.015 0.000 2.464 42 F HA 0.541 5.068 4.527 -0.000 0.000 0.353 42 F C 0.541 176.345 175.800 0.007 0.000 1.191 42 F CA -0.210 57.797 58.000 0.012 0.000 1.147 42 F CB -0.156 38.856 39.000 0.020 0.000 1.294 42 F HN 0.523 nan 8.300 nan 0.000 0.583 43 G N 5.377 114.333 108.800 0.259 0.000 2.938 43 G HA2 0.373 4.333 3.960 -0.000 0.000 0.258 43 G HA3 0.373 4.333 3.960 -0.000 0.000 0.258 43 G C -2.152 172.862 174.900 0.190 0.000 1.356 43 G CA -1.279 43.932 45.100 0.185 0.000 1.052 43 G HN 0.264 nan 8.290 nan 0.000 0.550 44 P HA -0.021 nan 4.420 nan 0.000 0.219 44 P C 1.804 179.142 177.300 0.063 0.000 1.146 44 P CA 1.850 65.006 63.100 0.094 0.000 0.808 44 P CB 0.219 31.953 31.700 0.057 0.000 0.779 45 A N -1.218 121.621 122.820 0.031 0.000 2.014 45 A HA -0.091 4.228 4.320 -0.000 0.000 0.218 45 A C 2.120 179.680 177.584 -0.040 0.000 1.163 45 A CA 1.817 53.853 52.037 -0.002 0.000 0.652 45 A CB -1.616 17.375 19.000 -0.014 0.000 0.808 45 A HN 0.133 nan 8.150 nan 0.000 0.449 46 T N -0.276 114.222 114.554 -0.094 0.000 2.812 46 T HA -0.091 4.259 4.350 -0.000 0.000 0.264 46 T C 1.980 176.535 174.700 -0.242 0.000 1.042 46 T CA 1.604 63.517 62.100 -0.313 0.000 1.140 46 T CB -0.126 68.340 68.868 -0.670 0.000 0.870 46 T HN 0.637 nan 8.240 nan 0.000 0.445 47 K N 1.441 121.893 120.400 0.086 0.000 2.057 47 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 47 K C 2.430 179.089 176.600 0.098 0.000 1.049 47 K CA 1.304 57.757 56.287 0.276 0.000 0.931 47 K CB -0.392 32.276 32.500 0.282 0.000 0.714 47 K HN 0.238 nan 8.250 nan 0.000 0.440 48 A N 1.000 123.854 122.820 0.057 0.000 1.883 48 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 48 A C 2.399 180.004 177.584 0.036 0.000 1.186 48 A CA 1.984 54.045 52.037 0.041 0.000 0.624 48 A CB -1.063 17.958 19.000 0.035 0.000 0.822 48 A HN 0.513 nan 8.150 nan 0.000 0.444 49 A N -0.606 122.224 122.820 0.016 0.000 1.902 49 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 49 A C 2.231 179.829 177.584 0.023 0.000 1.181 49 A CA 1.844 53.910 52.037 0.048 0.000 0.623 49 A CB -0.970 18.038 19.000 0.013 0.000 0.818 49 A HN 0.421 nan 8.150 nan 0.000 0.443 50 V N -0.351 119.548 119.914 -0.025 0.000 2.343 50 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 50 V C 2.669 178.782 176.094 0.031 0.000 1.051 50 V CA 2.323 64.623 62.300 -0.000 0.000 1.036 50 V CB -0.851 30.977 31.823 0.008 0.000 0.654 50 V HN 0.690 nan 8.190 nan 0.000 0.451 51 Q N -0.397 119.415 119.800 0.019 0.000 2.096 51 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 51 Q C 2.507 178.483 176.000 -0.039 0.000 0.982 51 Q CA 1.784 57.585 55.803 -0.003 0.000 0.850 51 Q CB -0.076 28.669 28.738 0.012 0.000 0.901 51 Q HN 0.562 nan 8.270 nan 0.000 0.422 52 R N -0.785 119.697 120.500 -0.030 0.000 2.096 52 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 52 R C 2.128 178.245 176.300 -0.305 0.000 1.127 52 R CA 1.369 57.434 56.100 -0.058 0.000 0.968 52 R CB -0.390 29.969 30.300 0.099 0.000 0.861 52 R HN 0.278 nan 8.270 nan 0.000 0.440 53 F N 2.141 121.698 119.950 -0.655 0.000 2.102 53 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 53 F C 2.147 177.791 175.800 -0.259 0.000 1.105 53 F CA 1.532 59.037 58.000 -0.825 0.000 1.239 53 F CB -0.268 38.370 39.000 -0.603 0.000 0.991 53 F HN -0.074 nan 8.300 nan 0.000 0.474 54 Q N -0.149 119.455 119.800 -0.327 0.000 2.061 54 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 54 Q C 2.473 178.324 176.000 -0.248 0.000 0.984 54 Q CA 2.174 57.779 55.803 -0.329 0.000 0.846 54 Q CB -0.541 28.109 28.738 -0.147 0.000 0.902 54 Q HN 0.359 nan 8.270 nan 0.000 0.421 55 S N 0.180 115.777 115.700 -0.172 0.000 2.383 55 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 55 S C 1.948 176.480 174.600 -0.113 0.000 1.030 55 S CA 1.019 59.152 58.200 -0.111 0.000 1.002 55 S CB -0.268 62.891 63.200 -0.068 0.000 0.829 55 S HN 0.516 nan 8.310 nan 0.000 0.467 56 A N -0.577 122.152 122.820 -0.152 0.000 2.015 56 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 56 A C 1.233 178.665 177.584 -0.254 0.000 1.163 56 A CA 1.104 53.055 52.037 -0.144 0.000 0.646 56 A CB -0.437 18.535 19.000 -0.047 0.000 0.806 56 A HN 0.619 nan 8.150 nan 0.000 0.448 57 Y N -0.909 119.276 120.300 -0.192 0.000 2.636 57 Y HA 0.399 4.949 4.550 -0.000 0.000 0.260 57 Y C 1.471 177.282 175.900 -0.147 0.000 1.177 57 Y CA -0.150 57.838 58.100 -0.187 0.000 1.209 57 Y CB 0.151 38.367 38.460 -0.406 0.000 1.166 57 Y HN 0.366 nan 8.280 nan 0.000 0.531 58 G N 1.121 109.906 108.800 -0.025 0.000 2.295 58 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.287 58 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.287 58 G C -0.551 174.321 174.900 -0.046 0.000 1.055 58 G CA -0.044 45.039 45.100 -0.029 0.000 0.922 58 G HN 0.139 nan 8.290 nan 0.000 0.503 59 L N -0.069 121.101 121.223 -0.087 0.000 2.331 59 L HA 0.869 5.209 4.340 -0.000 0.000 0.268 59 L C 1.021 177.841 176.870 -0.083 0.000 1.015 59 L CA -0.501 54.280 54.840 -0.097 0.000 0.807 59 L CB 1.244 43.210 42.059 -0.156 0.000 1.293 59 L HN 0.548 nan 8.230 nan 0.000 0.451 60 A N 1.211 123.987 122.820 -0.072 0.000 2.491 60 A HA 0.531 4.851 4.320 -0.000 0.000 0.261 60 A C 0.207 177.752 177.584 -0.065 0.000 1.101 60 A CA 0.107 52.109 52.037 -0.058 0.000 0.772 60 A CB -0.421 18.549 19.000 -0.050 0.000 1.043 60 A HN 0.748 nan 8.150 nan 0.000 0.501 61 A N 3.481 126.267 122.820 -0.055 0.000 2.923 61 A HA 0.465 4.785 4.320 -0.000 0.000 0.306 61 A C 0.418 177.982 177.584 -0.033 0.000 1.542 61 A CA -0.017 51.990 52.037 -0.050 0.000 1.225 61 A CB -0.353 18.618 19.000 -0.048 0.000 1.147 61 A HN 0.809 nan 8.150 nan 0.000 0.542 62 D N 0.540 120.919 120.400 -0.034 0.000 2.441 62 D HA 0.225 4.864 4.640 -0.000 0.000 0.210 62 D C 1.079 177.374 176.300 -0.008 0.000 1.102 62 D CA 0.599 54.584 54.000 -0.024 0.000 0.840 62 D CB -0.185 40.594 40.800 -0.035 0.000 0.990 62 D HN 0.935 nan 8.370 nan 0.000 0.505 63 G N 0.608 109.411 108.800 0.005 0.000 2.148 63 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 63 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 63 G C -0.023 174.927 174.900 0.082 0.000 0.981 63 G CA 0.259 45.394 45.100 0.058 0.000 0.670 63 G HN 0.436 nan 8.290 nan 0.000 0.528 64 I N 1.176 121.746 120.570 0.000 0.000 2.339 64 I HA 0.562 4.732 4.170 -0.000 0.000 0.290 64 I C 0.775 176.834 176.117 -0.097 0.000 0.994 64 I CA -0.625 60.643 61.300 -0.054 0.000 1.191 64 I CB 1.847 39.794 38.000 -0.089 0.000 1.343 64 I HN 0.214 nan 8.210 nan 0.000 0.458 65 A N 5.865 128.631 122.820 -0.089 0.000 2.539 65 A HA 0.626 4.946 4.320 -0.000 0.000 0.306 65 A C 0.492 177.731 177.584 -0.575 0.000 1.392 65 A CA -0.095 51.718 52.037 -0.375 0.000 1.060 65 A CB -0.443 18.402 19.000 -0.258 0.000 1.134 65 A HN 0.862 nan 8.150 nan 0.000 0.542 66 G N 1.643 110.086 108.800 -0.595 0.000 2.795 66 G HA2 0.573 4.533 3.960 -0.000 0.000 0.267 66 G HA3 0.573 4.533 3.960 -0.000 0.000 0.267 66 G C -1.853 172.734 174.900 -0.522 0.000 1.362 66 G CA -1.158 43.717 45.100 -0.374 0.000 1.048 66 G HN 0.288 nan 8.290 nan 0.000 0.547 67 P HA 0.035 nan 4.420 nan 0.000 0.223 67 P C 1.600 178.908 177.300 0.014 0.000 1.151 67 P CA 1.597 64.771 63.100 0.123 0.000 0.787 67 P CB 0.223 32.017 31.700 0.156 0.000 0.788 68 A N -1.127 121.641 122.820 -0.086 0.000 2.021 68 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 68 A C 2.140 179.647 177.584 -0.129 0.000 1.163 68 A CA 1.593 53.589 52.037 -0.069 0.000 0.676 68 A CB -1.561 17.398 19.000 -0.069 0.000 0.818 68 A HN 0.110 nan 8.150 nan 0.000 0.453 69 T N -0.249 114.141 114.554 -0.273 0.000 2.812 69 T HA -0.039 4.311 4.350 -0.000 0.000 0.264 69 T C 1.417 175.914 174.700 -0.339 0.000 1.042 69 T CA 1.455 63.375 62.100 -0.301 0.000 1.140 69 T CB -0.394 68.192 68.868 -0.470 0.000 0.870 69 T HN 0.423 nan 8.240 nan 0.000 0.445 70 F N 2.050 121.843 119.950 -0.261 0.000 2.186 70 F HA 0.076 4.603 4.527 -0.000 0.000 0.299 70 F C 2.113 177.604 175.800 -0.515 0.000 1.090 70 F CA 0.209 57.895 58.000 -0.523 0.000 1.307 70 F CB -1.201 37.566 39.000 -0.387 0.000 1.019 70 F HN 0.223 nan 8.300 nan 0.000 0.489 71 N N 0.067 118.786 118.700 0.031 0.000 2.223 71 N HA -0.206 4.533 4.740 -0.000 0.000 0.185 71 N C 1.781 177.343 175.510 0.087 0.000 1.016 71 N CA 0.948 54.112 53.050 0.190 0.000 0.863 71 N CB -0.114 38.481 38.487 0.180 0.000 0.983 71 N HN 0.087 nan 8.380 nan 0.000 0.429 72 K N 1.555 121.950 120.400 -0.007 0.000 2.031 72 K HA 0.052 4.372 4.320 -0.000 0.000 0.205 72 K C 1.663 178.275 176.600 0.020 0.000 1.049 72 K CA 0.880 57.145 56.287 -0.036 0.000 0.939 72 K CB -0.239 32.174 32.500 -0.145 0.000 0.717 72 K HN 0.072 nan 8.250 nan 0.000 0.438 73 I N 0.256 120.826 120.570 -0.001 0.000 2.208 73 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 73 I C 1.653 177.832 176.117 0.103 0.000 1.097 73 I CA 1.309 62.587 61.300 -0.036 0.000 1.363 73 I CB -0.344 37.454 38.000 -0.337 0.000 1.051 73 I HN 0.178 nan 8.210 nan 0.000 0.413 74 Y N 0.822 121.246 120.300 0.208 0.000 2.256 74 Y HA -0.258 4.291 4.550 -0.000 0.000 0.288 74 Y C 2.595 178.590 175.900 0.158 0.000 1.155 74 Y CA 1.074 59.298 58.100 0.208 0.000 1.203 74 Y CB -0.921 37.649 38.460 0.184 0.000 0.980 74 Y HN 0.293 nan 8.280 nan 0.000 0.530 75 Q N -0.645 119.297 119.800 0.237 0.000 2.297 75 Q HA -0.039 4.301 4.340 -0.000 0.000 0.204 75 Q C 1.732 177.814 176.000 0.138 0.000 0.962 75 Q CA 0.819 56.712 55.803 0.150 0.000 0.879 75 Q CB -0.047 28.737 28.738 0.076 0.000 0.947 75 Q HN 0.495 nan 8.270 nan 0.000 0.462 76 L N -0.271 121.062 121.223 0.184 0.000 2.585 76 L HA 0.116 4.455 4.340 -0.000 0.000 0.226 76 L C 0.787 177.842 176.870 0.307 0.000 1.113 76 L CA 0.021 54.989 54.840 0.214 0.000 0.876 76 L CB 0.344 42.578 42.059 0.292 0.000 1.072 76 L HN 0.136 nan 8.230 nan 0.000 0.468 77 Q N 0.619 120.654 119.800 0.392 0.000 2.257 77 Q HA 0.164 4.504 4.340 -0.000 0.000 0.255 77 Q C -0.956 175.203 176.000 0.265 0.000 0.920 77 Q CA -0.527 55.540 55.803 0.440 0.000 0.927 77 Q CB 1.520 30.555 28.738 0.496 0.000 1.229 77 Q HN 0.030 nan 8.270 nan 0.000 0.433 78 D N 1.272 121.798 120.400 0.210 0.000 2.388 78 D HA -0.010 4.630 4.640 -0.000 0.000 0.254 78 D C 0.627 177.016 176.300 0.149 0.000 1.111 78 D CA -0.144 53.935 54.000 0.133 0.000 0.993 78 D CB 1.014 41.861 40.800 0.077 0.000 1.118 78 D HN 0.655 nan 8.370 nan 0.000 0.502 79 D N 0.267 120.732 120.400 0.108 0.000 2.133 79 D HA -0.252 4.388 4.640 -0.000 0.000 0.192 79 D C 0.668 177.033 176.300 0.107 0.000 1.001 79 D CA 1.106 55.162 54.000 0.093 0.000 0.844 79 D CB -0.182 40.659 40.800 0.068 0.000 0.944 79 D HN 0.454 nan 8.370 nan 0.000 0.447 80 D N -0.417 120.056 120.400 0.121 0.000 2.336 80 D HA 0.010 4.650 4.640 -0.000 0.000 0.229 80 D C 0.744 177.156 176.300 0.187 0.000 1.061 80 D CA -0.220 53.869 54.000 0.149 0.000 0.875 80 D CB -0.337 40.570 40.800 0.178 0.000 0.904 80 D HN 0.433 nan 8.370 nan 0.000 0.525 81 c N -0.773 117.946 118.600 0.199 0.000 5.319 81 c HA -0.180 4.390 4.570 -0.000 0.000 0.239 81 c C 1.042 175.350 174.090 0.363 0.000 1.472 81 c CA 0.714 57.207 56.329 0.273 0.000 1.403 81 c CB -2.786 39.855 42.510 0.218 0.000 2.126 81 c HN 0.707 nan 8.230 nan 0.000 0.613 82 T N 0.036 114.684 114.554 0.157 0.000 2.828 82 T HA 0.523 4.873 4.350 -0.000 0.000 0.290 82 T C -1.922 172.713 174.700 -0.108 0.000 1.019 82 T CA -0.860 61.208 62.100 -0.053 0.000 1.031 82 T CB 1.113 69.832 68.868 -0.248 0.000 1.001 82 T HN 0.315 nan 8.240 nan 0.000 0.531 83 P HA 0.144 nan 4.420 nan 0.000 0.274 83 P C 1.600 178.745 177.300 -0.258 0.000 1.246 83 P CA -0.545 62.085 63.100 -0.783 0.000 0.795 83 P CB 0.427 31.387 31.700 -1.234 0.000 1.006 84 V N -1.441 118.387 119.914 -0.144 0.000 2.568 84 V HA -0.178 3.942 4.120 -0.000 0.000 0.253 84 V C 1.293 177.303 176.094 -0.139 0.000 1.072 84 V CA 1.767 64.021 62.300 -0.077 0.000 1.084 84 V CB -1.423 30.386 31.823 -0.024 0.000 0.676 84 V HN 0.435 nan 8.190 nan 0.000 0.469 85 N N -0.876 117.691 118.700 -0.223 0.000 2.236 85 N HA 0.305 5.045 4.740 -0.000 0.000 0.196 85 N C -0.496 174.509 175.510 -0.842 0.000 1.114 85 N CA 0.221 52.982 53.050 -0.482 0.000 0.859 85 N CB 0.645 38.817 38.487 -0.524 0.000 0.982 85 N HN 0.548 nan 8.380 nan 0.000 0.493 86 F N -0.007 119.856 119.950 -0.145 0.000 2.588 86 F HA 0.406 4.933 4.527 -0.000 0.000 0.314 86 F C 0.552 176.268 175.800 -0.140 0.000 1.069 86 F CA -0.909 57.012 58.000 -0.131 0.000 0.931 86 F CB 1.875 40.776 39.000 -0.166 0.000 1.260 86 F HN -0.271 nan 8.300 nan 0.000 0.465 87 T N -2.517 112.092 114.554 0.092 0.000 2.883 87 T HA 0.390 4.739 4.350 -0.000 0.000 0.296 87 T C 0.144 174.902 174.700 0.096 0.000 1.117 87 T CA -0.493 61.629 62.100 0.037 0.000 1.006 87 T CB 1.154 70.069 68.868 0.079 0.000 1.191 87 T HN 0.410 nan 8.240 nan 0.000 0.508 88 Y N 1.090 121.495 120.300 0.176 0.000 2.145 88 Y HA 0.046 4.596 4.550 -0.000 0.000 0.286 88 Y C 3.066 179.203 175.900 0.394 0.000 1.145 88 Y CA 2.096 60.373 58.100 0.295 0.000 1.148 88 Y CB -1.094 37.458 38.460 0.155 0.000 0.981 88 Y HN 0.901 nan 8.280 nan 0.000 0.507 89 A N -0.153 122.917 122.820 0.416 0.000 1.908 89 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 89 A C 2.227 179.935 177.584 0.208 0.000 1.181 89 A CA 1.937 54.143 52.037 0.282 0.000 0.627 89 A CB -0.757 18.358 19.000 0.192 0.000 0.818 89 A HN 0.549 nan 8.150 nan 0.000 0.445 90 E N -0.694 119.622 120.200 0.194 0.000 2.204 90 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 90 E C 1.090 177.794 176.600 0.172 0.000 0.989 90 E CA 0.583 57.075 56.400 0.154 0.000 0.824 90 E CB -0.044 29.743 29.700 0.145 0.000 0.756 90 E HN 0.413 nan 8.360 nan 0.000 0.477 91 L N 1.218 122.588 121.223 0.245 0.000 2.592 91 L HA 0.143 4.483 4.340 -0.000 0.000 0.227 91 L C 0.239 177.199 176.870 0.150 0.000 1.127 91 L CA 0.484 55.477 54.840 0.256 0.000 0.884 91 L CB -0.323 41.953 42.059 0.362 0.000 1.065 91 L HN 0.065 nan 8.230 nan 0.000 0.457 92 N N 0.162 118.906 118.700 0.073 0.000 2.653 92 N HA 0.121 4.861 4.740 -0.000 0.000 0.261 92 N C 0.249 175.722 175.510 -0.062 0.000 1.216 92 N CA -0.166 52.785 53.050 -0.166 0.000 0.784 92 N CB 0.817 38.879 38.487 -0.709 0.000 1.327 92 N HN -0.226 nan 8.380 nan 0.000 0.539 93 R N 1.046 121.519 120.500 -0.045 0.000 2.426 93 R HA 0.178 4.517 4.340 -0.000 0.000 0.263 93 R C 1.211 177.479 176.300 -0.054 0.000 0.961 93 R CA -0.104 55.979 56.100 -0.028 0.000 1.086 93 R CB -1.287 29.001 30.300 -0.021 0.000 1.186 93 R HN 0.604 nan 8.270 nan 0.000 0.537 94 c N 0.606 119.158 118.600 -0.080 0.000 3.544 94 c HA 0.227 4.797 4.570 -0.000 0.000 0.276 94 c C 0.585 174.646 174.090 -0.048 0.000 1.526 94 c CA 0.563 56.843 56.329 -0.082 0.000 1.636 94 c CB -0.246 42.186 42.510 -0.129 0.000 1.986 94 c HN 0.589 nan 8.230 nan 0.000 0.666 95 N N 0.014 118.689 118.700 -0.043 0.000 3.038 95 N HA 0.351 5.090 4.740 -0.000 0.000 0.307 95 N C -0.627 174.870 175.510 -0.021 0.000 1.441 95 N CA 0.277 53.320 53.050 -0.012 0.000 0.772 95 N CB 1.005 39.506 38.487 0.024 0.000 1.651 95 N HN 0.365 nan 8.380 nan 0.000 0.593 96 S N -2.264 113.457 115.700 0.034 0.000 2.526 96 S HA 0.236 4.706 4.470 -0.000 0.000 0.245 96 S C -0.535 174.155 174.600 0.150 0.000 1.103 96 S CA -0.206 58.051 58.200 0.094 0.000 1.095 96 S CB -0.883 62.364 63.200 0.078 0.000 0.826 96 S HN 0.717 nan 8.310 nan 0.000 0.468 97 D N -0.875 119.627 120.400 0.169 0.000 2.480 97 D HA -0.018 4.622 4.640 -0.000 0.000 0.276 97 D C -0.173 176.271 176.300 0.240 0.000 1.294 97 D CA -0.233 53.873 54.000 0.177 0.000 0.829 97 D CB -0.964 39.888 40.800 0.086 0.000 1.242 97 D HN 0.278 nan 8.370 nan 0.000 0.513 98 W N 1.748 122.949 121.300 -0.164 0.000 4.849 98 W HA -0.199 4.461 4.660 -0.000 0.000 0.358 98 W C 0.388 176.693 176.519 -0.357 0.000 1.331 98 W CA 0.706 57.764 57.345 -0.478 0.000 0.844 98 W CB -2.507 26.598 29.460 -0.591 0.000 2.434 98 W HN 0.206 nan 8.180 nan 0.000 1.458 99 S N -0.214 115.545 115.700 0.098 0.000 2.608 99 S HA 0.787 5.257 4.470 -0.000 0.000 0.291 99 S C 1.066 175.810 174.600 0.241 0.000 1.146 99 S CA 0.525 58.805 58.200 0.133 0.000 1.043 99 S CB 2.072 65.323 63.200 0.085 0.000 1.037 99 S HN 1.285 nan 8.310 nan 0.000 0.520 100 G N 2.096 111.013 108.800 0.195 0.000 2.481 100 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.200 100 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.200 100 G C 0.732 175.702 174.900 0.118 0.000 1.012 100 G CA 0.109 45.294 45.100 0.142 0.000 0.676 100 G HN 1.363 nan 8.290 nan 0.000 0.488 101 G N 0.047 109.018 108.800 0.286 0.000 2.593 101 G HA2 0.380 4.340 3.960 -0.000 0.000 0.279 101 G HA3 0.380 4.340 3.960 -0.000 0.000 0.279 101 G C 0.726 175.605 174.900 -0.035 0.000 1.329 101 G CA 0.451 45.645 45.100 0.157 0.000 1.036 101 G HN 0.273 nan 8.290 nan 0.000 0.555 102 K N -0.628 119.629 120.400 -0.238 0.000 2.387 102 K HA 0.208 4.527 4.320 -0.000 0.000 0.198 102 K C 0.276 176.749 176.600 -0.211 0.000 1.022 102 K CA 0.177 56.260 56.287 -0.341 0.000 1.128 102 K CB 0.050 32.114 32.500 -0.728 0.000 0.853 102 K HN 0.428 nan 8.250 nan 0.000 0.523 103 V N -4.144 115.712 119.914 -0.096 0.000 3.258 103 V HA 0.400 4.520 4.120 -0.000 0.000 0.299 103 V C 0.109 176.227 176.094 0.041 0.000 1.376 103 V CA -1.179 61.137 62.300 0.027 0.000 1.063 103 V CB 1.603 33.492 31.823 0.109 0.000 1.103 103 V HN -0.064 nan 8.190 nan 0.000 0.451 104 S N 0.530 116.254 115.700 0.039 0.000 2.563 104 S HA 0.402 4.872 4.470 -0.000 0.000 0.269 104 S C 1.513 176.113 174.600 -0.000 0.000 1.364 104 S CA 0.340 58.552 58.200 0.019 0.000 1.010 104 S CB 1.074 64.280 63.200 0.010 0.000 0.877 104 S HN 1.637 nan 8.310 nan 0.000 0.549 105 A N 1.301 124.107 122.820 -0.023 0.000 1.968 105 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 105 A C 2.176 179.683 177.584 -0.128 0.000 1.169 105 A CA 1.346 53.344 52.037 -0.064 0.000 0.638 105 A CB -0.925 18.049 19.000 -0.043 0.000 0.812 105 A HN 0.870 nan 8.150 nan 0.000 0.446 106 A N -1.210 121.549 122.820 -0.101 0.000 1.930 106 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 106 A C 2.241 179.770 177.584 -0.093 0.000 1.176 106 A CA 1.994 53.955 52.037 -0.126 0.000 0.632 106 A CB -0.957 17.987 19.000 -0.093 0.000 0.819 106 A HN 0.370 nan 8.150 nan 0.000 0.445 107 T N 0.158 114.688 114.554 -0.040 0.000 2.821 107 T HA 0.049 4.399 4.350 -0.000 0.000 0.267 107 T C 2.220 176.921 174.700 0.003 0.000 1.046 107 T CA 1.331 63.431 62.100 -0.001 0.000 1.139 107 T CB -0.324 68.568 68.868 0.040 0.000 0.871 107 T HN 0.554 nan 8.240 nan 0.000 0.454 108 A N 2.086 124.905 122.820 -0.001 0.000 1.858 108 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 108 A C 2.351 179.958 177.584 0.038 0.000 1.190 108 A CA 1.376 53.449 52.037 0.060 0.000 0.617 108 A CB -0.458 18.531 19.000 -0.018 0.000 0.827 108 A HN 0.442 nan 8.150 nan 0.000 0.443 109 R N -0.425 119.942 120.500 -0.221 0.000 2.115 109 R HA -0.002 4.338 4.340 -0.000 0.000 0.230 109 R C 2.359 178.587 176.300 -0.120 0.000 1.111 109 R CA 1.096 56.889 56.100 -0.510 0.000 0.976 109 R CB -0.431 29.344 30.300 -0.875 0.000 0.870 109 R HN 0.498 nan 8.270 nan 0.000 0.445 110 A N 1.518 124.301 122.820 -0.063 0.000 1.929 110 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 110 A C 1.678 179.307 177.584 0.075 0.000 1.176 110 A CA 1.156 53.203 52.037 0.017 0.000 0.628 110 A CB -0.279 18.724 19.000 0.004 0.000 0.816 110 A HN 0.198 nan 8.150 nan 0.000 0.444 111 N N 0.629 119.374 118.700 0.076 0.000 2.188 111 N HA -0.067 4.672 4.740 -0.000 0.000 0.184 111 N C 1.863 177.490 175.510 0.195 0.000 1.018 111 N CA 1.446 54.568 53.050 0.121 0.000 0.858 111 N CB -0.530 37.914 38.487 -0.072 0.000 0.989 111 N HN 0.452 nan 8.380 nan 0.000 0.426 112 A N 1.013 123.961 122.820 0.212 0.000 1.902 112 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 112 A C 2.248 179.943 177.584 0.185 0.000 1.181 112 A CA 0.977 53.185 52.037 0.286 0.000 0.623 112 A CB -0.806 18.468 19.000 0.457 0.000 0.818 112 A HN 0.238 nan 8.150 nan 0.000 0.443 113 L N 0.073 121.393 121.223 0.161 0.000 2.042 113 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 113 L C 2.401 179.406 176.870 0.225 0.000 1.076 113 L CA 2.028 56.956 54.840 0.147 0.000 0.749 113 L CB -0.424 41.748 42.059 0.189 0.000 0.893 113 L HN 0.179 nan 8.230 nan 0.000 0.432 114 V N -1.166 118.861 119.914 0.188 0.000 2.343 114 V HA -0.303 3.816 4.120 -0.000 0.000 0.247 114 V C 2.472 178.647 176.094 0.136 0.000 1.051 114 V CA 2.190 64.591 62.300 0.168 0.000 1.036 114 V CB -1.114 30.776 31.823 0.112 0.000 0.654 114 V HN 0.529 nan 8.190 nan 0.000 0.451 115 T N 0.014 114.653 114.554 0.142 0.000 2.720 115 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 115 T C 1.901 176.613 174.700 0.020 0.000 1.037 115 T CA 1.897 64.086 62.100 0.149 0.000 1.144 115 T CB -0.297 68.705 68.868 0.223 0.000 0.864 115 T HN 0.350 nan 8.240 nan 0.000 0.444 116 M N -0.834 118.728 119.600 -0.063 0.000 2.108 116 M HA -0.124 4.356 4.480 -0.000 0.000 0.261 116 M C 2.116 178.209 176.300 -0.345 0.000 1.066 116 M CA 1.831 56.951 55.300 -0.299 0.000 1.107 116 M CB -0.516 31.908 32.600 -0.293 0.000 1.356 116 M HN 0.355 nan 8.290 nan 0.000 0.406 117 W N 0.922 122.179 121.300 -0.072 0.000 2.388 117 W HA -0.109 4.551 4.660 -0.000 0.000 0.294 117 W C 2.406 178.875 176.519 -0.083 0.000 1.212 117 W CA 0.939 58.260 57.345 -0.040 0.000 1.271 117 W CB -0.156 29.285 29.460 -0.032 0.000 1.126 117 W HN 0.122 nan 8.180 nan 0.000 0.535 118 K N 0.130 120.551 120.400 0.035 0.000 2.057 118 K HA -0.140 4.179 4.320 -0.000 0.000 0.207 118 K C 1.872 178.412 176.600 -0.100 0.000 1.049 118 K CA 1.318 57.528 56.287 -0.127 0.000 0.931 118 K CB -0.675 31.564 32.500 -0.436 0.000 0.714 118 K HN 0.175 nan 8.250 nan 0.000 0.440 119 L N 0.810 121.954 121.223 -0.132 0.000 2.083 119 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 119 L C 2.686 179.451 176.870 -0.176 0.000 1.083 119 L CA 1.076 55.722 54.840 -0.322 0.000 0.752 119 L CB -0.330 41.111 42.059 -1.031 0.000 0.899 119 L HN 0.234 nan 8.230 nan 0.000 0.433 120 Q N 0.228 119.983 119.800 -0.075 0.000 2.050 120 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 120 Q C 2.234 178.351 176.000 0.195 0.000 0.980 120 Q CA 2.130 58.050 55.803 0.195 0.000 0.840 120 Q CB -0.236 28.533 28.738 0.051 0.000 0.898 120 Q HN 0.436 nan 8.270 nan 0.000 0.424 121 A N 0.256 123.130 122.820 0.090 0.000 1.883 121 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 121 A C 2.178 179.617 177.584 -0.243 0.000 1.186 121 A CA 1.810 53.848 52.037 0.003 0.000 0.624 121 A CB -0.747 18.005 19.000 -0.414 0.000 0.822 121 A HN 0.598 nan 8.150 nan 0.000 0.444 122 M N -1.000 118.273 119.600 -0.544 0.000 2.117 122 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 122 M C 2.351 178.574 176.300 -0.128 0.000 1.065 122 M CA 1.972 56.899 55.300 -0.621 0.000 1.114 122 M CB -0.188 32.146 32.600 -0.445 0.000 1.361 122 M HN 0.512 nan 8.290 nan 0.000 0.408 123 R N -1.136 119.382 120.500 0.031 0.000 2.083 123 R HA -0.263 4.077 4.340 -0.000 0.000 0.237 123 R C 2.205 178.582 176.300 0.127 0.000 1.137 123 R CA 2.348 58.528 56.100 0.134 0.000 0.951 123 R CB -0.560 29.891 30.300 0.251 0.000 0.851 123 R HN 0.508 nan 8.270 nan 0.000 0.434 124 H N -0.008 119.098 119.070 0.060 0.000 2.357 124 H HA 0.060 4.616 4.556 -0.000 0.000 0.301 124 H C 1.703 177.024 175.328 -0.010 0.000 1.082 124 H CA 1.869 57.934 56.048 0.027 0.000 1.342 124 H CB -0.228 29.551 29.762 0.028 0.000 1.389 124 H HN 0.370 nan 8.280 nan 0.000 0.511 125 A N 0.455 123.237 122.820 -0.064 0.000 1.978 125 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 125 A C 2.227 179.770 177.584 -0.067 0.000 1.170 125 A CA 1.734 53.730 52.037 -0.067 0.000 0.636 125 A CB -0.586 18.494 19.000 0.135 0.000 0.810 125 A HN 0.535 nan 8.150 nan 0.000 0.448 126 M N -1.400 118.177 119.600 -0.039 0.000 2.618 126 M HA 0.175 4.655 4.480 -0.000 0.000 0.240 126 M C 1.189 177.464 176.300 -0.042 0.000 1.123 126 M CA 0.821 56.105 55.300 -0.026 0.000 1.060 126 M CB 0.197 32.794 32.600 -0.004 0.000 1.535 126 M HN 0.631 nan 8.290 nan 0.000 0.507 127 G N 0.703 109.459 108.800 -0.074 0.000 2.141 127 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.164 127 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.164 127 G C -0.274 174.619 174.900 -0.013 0.000 1.009 127 G CA -0.332 44.730 45.100 -0.062 0.000 0.677 127 G HN 0.505 nan 8.290 nan 0.000 0.508 128 D N -0.734 119.683 120.400 0.028 0.000 2.746 128 D HA -0.138 4.502 4.640 -0.000 0.000 0.236 128 D C 0.510 176.829 176.300 0.032 0.000 1.129 128 D CA 1.927 55.973 54.000 0.076 0.000 0.691 128 D CB -0.845 40.023 40.800 0.114 0.000 1.077 128 D HN 0.793 nan 8.370 nan 0.000 0.432 129 K N 0.474 120.884 120.400 0.016 0.000 2.259 129 K HA 0.496 4.816 4.320 -0.000 0.000 0.249 129 K C -2.386 174.209 176.600 -0.009 0.000 0.942 129 K CA -1.704 54.581 56.287 -0.003 0.000 0.816 129 K CB 1.679 34.173 32.500 -0.011 0.000 1.155 129 K HN -0.187 nan 8.250 nan 0.000 0.428 130 P HA 0.009 nan 4.420 nan 0.000 0.264 130 P C -0.675 176.616 177.300 -0.014 0.000 1.193 130 P CA 0.380 63.448 63.100 -0.054 0.000 0.763 130 P CB 0.382 32.045 31.700 -0.063 0.000 0.810 131 I N 2.626 123.207 120.570 0.018 0.000 2.321 131 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 131 I C 0.603 176.788 176.117 0.113 0.000 0.998 131 I CA -0.356 61.009 61.300 0.108 0.000 1.227 131 I CB 1.173 39.325 38.000 0.253 0.000 1.368 131 I HN 0.163 nan 8.210 nan 0.000 0.466 132 T N 6.161 120.760 114.554 0.075 0.000 2.779 132 T HA 0.236 4.586 4.350 -0.000 0.000 0.296 132 T C 0.023 174.790 174.700 0.112 0.000 0.938 132 T CA -0.314 61.831 62.100 0.075 0.000 1.119 132 T CB 0.685 69.580 68.868 0.045 0.000 0.891 132 T HN 0.180 nan 8.240 nan 0.000 0.526 133 V N 4.995 124.987 119.914 0.129 0.000 2.370 133 V HA 0.246 4.366 4.120 -0.000 0.000 0.279 133 V C 0.865 177.011 176.094 0.087 0.000 1.029 133 V CA -0.540 61.835 62.300 0.125 0.000 0.870 133 V CB 1.082 33.009 31.823 0.174 0.000 0.984 133 V HN 0.895 nan 8.190 nan 0.000 0.451 134 N N 2.783 121.523 118.700 0.067 0.000 2.415 134 N HA 0.336 5.076 4.740 -0.000 0.000 0.174 134 N C 0.641 176.155 175.510 0.006 0.000 1.048 134 N CA 0.502 53.571 53.050 0.033 0.000 0.895 134 N CB 0.644 39.136 38.487 0.009 0.000 1.036 134 N HN 0.801 nan 8.380 nan 0.000 0.449 135 G N -1.584 107.231 108.800 0.024 0.000 2.576 135 G HA2 0.532 4.492 3.960 -0.000 0.000 0.290 135 G HA3 0.532 4.492 3.960 -0.000 0.000 0.290 135 G C -0.533 174.430 174.900 0.104 0.000 1.442 135 G CA -0.229 44.880 45.100 0.015 0.000 0.792 135 G HN 0.142 nan 8.290 nan 0.000 0.491 136 G N -0.893 107.985 108.800 0.130 0.000 3.064 136 G HA2 0.451 4.411 3.960 -0.000 0.000 0.151 136 G HA3 0.451 4.411 3.960 -0.000 0.000 0.151 136 G C -0.585 174.485 174.900 0.282 0.000 1.489 136 G CA -0.164 45.066 45.100 0.216 0.000 1.066 136 G HN 0.910 nan 8.290 nan 0.000 0.740 137 F N 3.034 122.949 119.950 -0.058 0.000 2.429 137 F HA 0.714 5.241 4.527 -0.000 0.000 0.348 137 F C 0.319 176.038 175.800 -0.134 0.000 1.109 137 F CA -0.556 57.353 58.000 -0.151 0.000 1.232 137 F CB 0.813 39.436 39.000 -0.628 0.000 1.157 137 F HN 0.072 nan 8.300 nan 0.000 0.564 138 R N 4.139 123.971 120.500 -1.113 0.000 2.515 138 R HA 0.319 4.659 4.340 -0.000 0.000 0.291 138 R C -0.591 174.992 176.300 -1.194 0.000 1.046 138 R CA -0.757 54.825 56.100 -0.863 0.000 0.914 138 R CB 1.688 31.740 30.300 -0.413 0.000 1.191 138 R HN 0.807 nan 8.270 nan 0.000 0.435 139 S N 0.606 115.832 115.700 -0.790 0.000 2.626 139 S HA 0.097 4.567 4.470 -0.000 0.000 0.257 139 S C 1.474 175.924 174.600 -0.251 0.000 1.288 139 S CA -0.805 57.169 58.200 -0.378 0.000 0.980 139 S CB 0.725 63.879 63.200 -0.077 0.000 0.975 139 S HN 0.288 nan 8.310 nan 0.000 0.577 140 V N 0.937 120.773 119.914 -0.130 0.000 2.407 140 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 140 V C 2.733 178.777 176.094 -0.084 0.000 1.055 140 V CA 2.340 64.582 62.300 -0.097 0.000 1.049 140 V CB -1.726 30.064 31.823 -0.055 0.000 0.662 140 V HN 1.001 nan 8.190 nan 0.000 0.455 141 T N -1.120 113.389 114.554 -0.074 0.000 2.674 141 T HA -0.226 4.124 4.350 -0.000 0.000 0.265 141 T C 2.001 176.652 174.700 -0.082 0.000 1.039 141 T CA 2.004 64.067 62.100 -0.062 0.000 1.150 141 T CB -0.477 68.364 68.868 -0.046 0.000 0.864 141 T HN 0.529 nan 8.240 nan 0.000 0.427 142 c N 1.404 119.936 118.600 -0.114 0.000 2.413 142 c HA -0.078 4.492 4.570 -0.000 0.000 0.276 142 c C 2.805 176.808 174.090 -0.145 0.000 1.248 142 c CA 0.931 57.178 56.329 -0.137 0.000 1.742 142 c CB -1.333 41.065 42.510 -0.187 0.000 2.017 142 c HN 0.662 nan 8.230 nan 0.000 0.481 143 N N 0.608 119.215 118.700 -0.155 0.000 2.188 143 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 143 N C 1.724 177.182 175.510 -0.087 0.000 1.018 143 N CA 1.905 54.877 53.050 -0.130 0.000 0.858 143 N CB -0.049 38.368 38.487 -0.116 0.000 0.989 143 N HN 0.412 nan 8.380 nan 0.000 0.426 144 S N -0.187 115.470 115.700 -0.071 0.000 2.371 144 S HA -0.001 4.469 4.470 -0.000 0.000 0.224 144 S C 1.549 176.117 174.600 -0.053 0.000 1.029 144 S CA 0.717 58.887 58.200 -0.050 0.000 0.978 144 S CB -0.503 62.674 63.200 -0.039 0.000 0.833 144 S HN 0.466 nan 8.310 nan 0.000 0.466 145 N N 0.554 119.217 118.700 -0.062 0.000 2.258 145 N HA -0.092 4.648 4.740 -0.000 0.000 0.187 145 N C 1.438 176.909 175.510 -0.064 0.000 1.012 145 N CA 0.880 53.895 53.050 -0.058 0.000 0.870 145 N CB -0.059 38.391 38.487 -0.061 0.000 0.977 145 N HN 0.115 nan 8.380 nan 0.000 0.434 146 V N -0.204 119.662 119.914 -0.080 0.000 3.052 146 V HA 0.127 4.247 4.120 -0.000 0.000 0.254 146 V C 1.078 177.132 176.094 -0.068 0.000 1.100 146 V CA 1.053 63.301 62.300 -0.087 0.000 1.112 146 V CB -0.045 31.701 31.823 -0.128 0.000 0.738 146 V HN 0.500 nan 8.190 nan 0.000 0.469 147 G N 0.040 108.808 108.800 -0.054 0.000 2.171 147 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.238 147 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.238 147 G C 0.496 175.380 174.900 -0.026 0.000 1.039 147 G CA 0.165 45.244 45.100 -0.035 0.000 0.759 147 G HN 0.992 nan 8.290 nan 0.000 0.501 148 G N -0.428 108.352 108.800 -0.033 0.000 2.684 148 G HA2 0.668 4.628 3.960 -0.000 0.000 0.255 148 G HA3 0.668 4.628 3.960 -0.000 0.000 0.255 148 G C 0.694 175.610 174.900 0.026 0.000 1.219 148 G CA 0.438 45.532 45.100 -0.009 0.000 0.901 148 G HN 1.670 nan 8.290 nan 0.000 0.548 149 A N -0.549 122.310 122.820 0.065 0.000 2.340 149 A HA 0.509 4.829 4.320 -0.000 0.000 0.268 149 A C 1.619 179.251 177.584 0.080 0.000 1.100 149 A CA 0.367 52.452 52.037 0.079 0.000 0.803 149 A CB 0.644 19.710 19.000 0.110 0.000 1.043 149 A HN 0.919 nan 8.150 nan 0.000 0.488 150 S N 1.865 117.606 115.700 0.068 0.000 2.387 150 S HA -0.213 4.257 4.470 -0.000 0.000 0.230 150 S C 1.309 175.973 174.600 0.106 0.000 1.035 150 S CA 2.028 60.268 58.200 0.068 0.000 1.014 150 S CB -0.517 62.716 63.200 0.055 0.000 0.836 150 S HN 0.843 nan 8.310 nan 0.000 0.466 151 N N 0.991 119.767 118.700 0.127 0.000 2.424 151 N HA 0.086 4.826 4.740 -0.000 0.000 0.178 151 N C 0.227 175.884 175.510 0.244 0.000 1.060 151 N CA -0.034 53.119 53.050 0.171 0.000 0.901 151 N CB 0.011 38.570 38.487 0.120 0.000 0.979 151 N HN 0.192 nan 8.380 nan 0.000 0.451 152 S N 1.234 117.068 115.700 0.224 0.000 3.566 152 S HA -0.154 4.316 4.470 -0.000 0.000 0.426 152 S C 1.192 176.029 174.600 0.394 0.000 1.154 152 S CA 0.147 58.516 58.200 0.281 0.000 0.946 152 S CB 0.259 63.605 63.200 0.244 0.000 0.666 152 S HN 0.269 nan 8.310 nan 0.000 0.494 153 R N 3.666 124.396 120.500 0.382 0.000 2.307 153 R HA 0.001 4.341 4.340 -0.000 0.000 0.199 153 R C 1.642 178.178 176.300 0.394 0.000 1.000 153 R CA 0.572 56.933 56.100 0.434 0.000 1.023 153 R CB -0.194 30.287 30.300 0.301 0.000 0.908 153 R HN 0.719 nan 8.270 nan 0.000 0.473 154 H N 1.341 120.589 119.070 0.297 0.000 2.387 154 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 154 H C 1.827 177.172 175.328 0.028 0.000 1.090 154 H CA 1.456 57.595 56.048 0.152 0.000 1.332 154 H CB 0.105 29.893 29.762 0.043 0.000 1.386 154 H HN 0.230 nan 8.280 nan 0.000 0.516 155 M N -0.505 119.160 119.600 0.107 0.000 2.686 155 M HA -0.048 4.432 4.480 -0.000 0.000 0.246 155 M C 0.686 176.928 176.300 -0.096 0.000 1.096 155 M CA 1.005 56.208 55.300 -0.161 0.000 1.076 155 M CB 0.024 32.503 32.600 -0.201 0.000 1.504 155 M HN 0.142 nan 8.290 nan 0.000 0.524 156 Y N -0.121 120.297 120.300 0.198 0.000 2.444 156 Y HA 0.384 4.934 4.550 -0.000 0.000 0.252 156 Y C 1.806 177.753 175.900 0.078 0.000 1.091 156 Y CA 0.380 58.549 58.100 0.115 0.000 1.276 156 Y CB 0.754 39.209 38.460 -0.008 0.000 1.170 156 Y HN 0.381 nan 8.280 nan 0.000 0.517 157 G N -0.498 108.542 108.800 0.401 0.000 2.175 157 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.244 157 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.244 157 G C 0.838 175.899 174.900 0.269 0.000 0.982 157 G CA 0.513 45.867 45.100 0.423 0.000 0.641 157 G HN 0.429 nan 8.290 nan 0.000 0.527 158 H N 0.193 119.428 119.070 0.276 0.000 2.512 158 H HA 0.496 5.052 4.556 -0.000 0.000 0.279 158 H C 1.818 177.194 175.328 0.079 0.000 0.999 158 H CA 1.377 57.530 56.048 0.174 0.000 1.283 158 H CB 0.198 30.046 29.762 0.142 0.000 1.421 158 H HN 0.791 nan 8.280 nan 0.000 0.554 159 A N 0.441 123.290 122.820 0.050 0.000 2.299 159 A HA 0.771 5.091 4.320 -0.000 0.000 0.332 159 A C -0.535 176.897 177.584 -0.252 0.000 1.131 159 A CA 0.030 51.890 52.037 -0.295 0.000 0.844 159 A CB 1.245 19.773 19.000 -0.787 0.000 1.251 159 A HN 0.271 nan 8.150 nan 0.000 0.486 160 A N 0.695 123.347 122.820 -0.279 0.000 2.486 160 A HA 0.651 4.971 4.320 -0.000 0.000 0.300 160 A C -1.760 175.800 177.584 -0.040 0.000 1.048 160 A CA -0.609 51.385 52.037 -0.071 0.000 0.696 160 A CB 1.270 20.213 19.000 -0.096 0.000 1.278 160 A HN 0.656 nan 8.150 nan 0.000 0.405 161 D N 1.487 121.953 120.400 0.110 0.000 2.256 161 D HA 0.548 5.188 4.640 -0.000 0.000 0.240 161 D C -0.869 175.488 176.300 0.095 0.000 1.062 161 D CA 0.022 54.096 54.000 0.123 0.000 0.832 161 D CB 1.653 42.436 40.800 -0.029 0.000 1.135 161 D HN 0.218 nan 8.370 nan 0.000 0.484 162 L N 1.721 123.031 121.223 0.145 0.000 2.309 162 L HA 0.536 4.876 4.340 -0.000 0.000 0.282 162 L C 1.145 178.174 176.870 0.265 0.000 1.036 162 L CA -0.622 54.306 54.840 0.148 0.000 0.806 162 L CB 1.572 43.682 42.059 0.084 0.000 1.220 162 L HN 0.331 nan 8.230 nan 0.000 0.429 163 G N 0.804 109.723 108.800 0.197 0.000 2.502 163 G HA2 0.503 4.463 3.960 -0.000 0.000 0.305 163 G HA3 0.503 4.463 3.960 -0.000 0.000 0.305 163 G C 0.769 175.708 174.900 0.065 0.000 1.190 163 G CA 0.039 45.287 45.100 0.248 0.000 0.933 163 G HN 0.837 nan 8.290 nan 0.000 0.503 164 A N -0.032 122.632 122.820 -0.260 0.000 1.892 164 A HA 0.320 4.640 4.320 -0.000 0.000 0.218 164 A C 2.152 179.565 177.584 -0.283 0.000 1.188 164 A CA 2.305 53.961 52.037 -0.635 0.000 0.631 164 A CB -1.265 17.159 19.000 -0.961 0.000 0.822 164 A HN 2.591 nan 8.150 nan 0.000 0.447 165 G N -1.353 107.349 108.800 -0.162 0.000 2.591 165 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.278 165 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.278 165 G C 0.916 175.750 174.900 -0.109 0.000 1.293 165 G CA 1.489 46.533 45.100 -0.093 0.000 0.930 165 G HN 1.592 nan 8.290 nan 0.000 0.562 166 S N -0.802 114.854 115.700 -0.074 0.000 2.607 166 S HA 0.072 4.542 4.470 -0.000 0.000 0.224 166 S C 1.858 176.412 174.600 -0.076 0.000 0.969 166 S CA 1.694 59.852 58.200 -0.069 0.000 0.927 166 S CB 0.361 63.534 63.200 -0.046 0.000 0.772 166 S HN 0.680 nan 8.310 nan 0.000 0.533 167 Q N 1.416 121.164 119.800 -0.087 0.000 2.165 167 Q HA 0.456 4.796 4.340 -0.000 0.000 0.197 167 Q C 1.057 176.992 176.000 -0.108 0.000 0.952 167 Q CA 0.763 56.520 55.803 -0.078 0.000 0.848 167 Q CB -0.195 28.509 28.738 -0.055 0.000 0.931 167 Q HN 0.696 nan 8.270 nan 0.000 0.470 168 G N -0.931 107.755 108.800 -0.189 0.000 2.675 168 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.686 168 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.686 168 G C -0.239 174.531 174.900 -0.217 0.000 1.215 168 G CA -0.490 44.445 45.100 -0.275 0.000 0.777 168 G HN 0.091 nan 8.290 nan 0.000 0.638 169 F N 0.409 120.354 119.950 -0.009 0.000 2.126 169 F HA -0.073 4.454 4.527 0.000 0.000 0.299 169 F C 3.144 178.921 175.800 -0.037 0.000 1.096 169 F CA 2.043 60.032 58.000 -0.017 0.000 1.255 169 F CB -1.024 37.968 39.000 -0.014 0.000 0.997 169 F HN 0.565 nan 8.300 nan 0.000 0.479 170 c N -0.169 118.519 118.600 0.146 0.000 2.446 170 c HA -0.018 4.552 4.570 -0.000 0.000 0.277 170 c C 3.144 177.238 174.090 0.007 0.000 1.275 170 c CA 0.813 57.176 56.329 0.057 0.000 1.727 170 c CB -1.524 41.011 42.510 0.042 0.000 2.010 170 c HN 0.524 nan 8.230 nan 0.000 0.486 171 A N 0.397 123.215 122.820 -0.003 0.000 1.940 171 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 171 A C 2.083 179.655 177.584 -0.019 0.000 1.176 171 A CA 1.521 53.547 52.037 -0.018 0.000 0.631 171 A CB -0.572 18.412 19.000 -0.026 0.000 0.814 171 A HN 0.626 nan 8.150 nan 0.000 0.446 172 L N -1.014 120.203 121.223 -0.009 0.000 2.056 172 L HA -0.146 4.193 4.340 -0.000 0.000 0.207 172 L C 3.073 179.914 176.870 -0.049 0.000 1.078 172 L CA 1.034 55.866 54.840 -0.015 0.000 0.749 172 L CB -0.491 41.574 42.059 0.010 0.000 0.901 172 L HN 0.417 nan 8.230 nan 0.000 0.433 173 A N -0.688 122.099 122.820 -0.055 0.000 1.969 173 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 173 A C 2.221 179.693 177.584 -0.187 0.000 1.169 173 A CA 1.325 53.282 52.037 -0.135 0.000 0.635 173 A CB -0.349 18.580 19.000 -0.118 0.000 0.810 173 A HN 0.457 nan 8.150 nan 0.000 0.445 174 Q N -0.768 118.956 119.800 -0.127 0.000 2.083 174 Q HA -0.034 4.306 4.340 -0.000 0.000 0.198 174 Q C 2.406 178.331 176.000 -0.124 0.000 0.969 174 Q CA 1.280 56.998 55.803 -0.140 0.000 0.838 174 Q CB -0.321 28.370 28.738 -0.079 0.000 0.900 174 Q HN 0.670 nan 8.270 nan 0.000 0.436 175 A N 0.937 123.725 122.820 -0.053 0.000 1.969 175 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 175 A C 2.252 179.884 177.584 0.081 0.000 1.169 175 A CA 1.275 53.329 52.037 0.028 0.000 0.635 175 A CB -0.636 18.412 19.000 0.080 0.000 0.810 175 A HN 0.383 nan 8.150 nan 0.000 0.445 176 A N -0.045 122.791 122.820 0.027 0.000 2.076 176 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 176 A C 2.135 179.746 177.584 0.045 0.000 1.160 176 A CA 1.470 53.580 52.037 0.121 0.000 0.653 176 A CB -0.501 18.462 19.000 -0.062 0.000 0.801 176 A HN 0.564 nan 8.150 nan 0.000 0.455 177 R N -0.484 119.877 120.500 -0.232 0.000 2.152 177 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 177 R C 0.957 177.205 176.300 -0.087 0.000 1.117 177 R CA 1.576 57.445 56.100 -0.384 0.000 0.981 177 R CB -0.316 29.657 30.300 -0.545 0.000 0.870 177 R HN 0.748 nan 8.270 nan 0.000 0.451 178 N N -0.736 117.858 118.700 -0.176 0.000 2.280 178 N HA 0.006 4.746 4.740 -0.000 0.000 0.192 178 N C 0.124 175.294 175.510 -0.566 0.000 1.109 178 N CA 0.134 52.972 53.050 -0.354 0.000 0.855 178 N CB 0.480 38.648 38.487 -0.531 0.000 0.974 178 N HN 0.216 nan 8.380 nan 0.000 0.482 179 H N -0.564 118.488 119.070 -0.030 0.000 2.510 179 H HA 0.276 4.832 4.556 -0.000 0.000 0.266 179 H C 0.935 176.055 175.328 -0.346 0.000 1.146 179 H CA 0.163 56.117 56.048 -0.156 0.000 0.993 179 H CB 0.709 30.408 29.762 -0.105 0.000 1.727 179 H HN 0.253 nan 8.280 nan 0.000 0.590 180 G N 1.126 109.839 108.800 -0.146 0.000 2.137 180 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.237 180 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.237 180 G C -0.395 174.336 174.900 -0.282 0.000 1.002 180 G CA -0.371 44.601 45.100 -0.214 0.000 0.702 180 G HN 0.171 nan 8.290 nan 0.000 0.515 181 F N 1.581 121.588 119.950 0.096 0.000 2.391 181 F HA 0.475 5.002 4.527 -0.000 0.000 0.359 181 F C 1.815 177.760 175.800 0.242 0.000 1.122 181 F CA 0.052 58.104 58.000 0.087 0.000 1.120 181 F CB 1.542 40.547 39.000 0.010 0.000 1.142 181 F HN 0.104 nan 8.300 nan 0.000 0.483 182 T N -1.656 113.096 114.554 0.331 0.000 3.054 182 T HA 0.028 4.377 4.350 -0.000 0.000 0.259 182 T C 0.486 175.392 174.700 0.343 0.000 1.092 182 T CA 0.175 62.442 62.100 0.279 0.000 1.121 182 T CB -0.011 68.898 68.868 0.068 0.000 0.912 182 T HN 0.514 nan 8.240 nan 0.000 0.489 183 E N 0.535 120.933 120.200 0.330 0.000 2.155 183 E HA 0.585 4.934 4.350 -0.000 0.000 0.264 183 E C -1.530 175.193 176.600 0.204 0.000 0.886 183 E CA -0.777 55.791 56.400 0.281 0.000 0.752 183 E CB 0.883 30.738 29.700 0.258 0.000 1.133 183 E HN 0.410 nan 8.360 nan 0.000 0.414 184 I N 5.799 126.429 120.570 0.100 0.000 2.478 184 I HA 0.338 4.507 4.170 -0.000 0.000 0.287 184 I C -0.943 175.001 176.117 -0.289 0.000 1.042 184 I CA -0.588 60.637 61.300 -0.125 0.000 1.067 184 I CB 1.416 39.201 38.000 -0.358 0.000 1.233 184 I HN 0.406 nan 8.210 nan 0.000 0.431 185 L N 5.588 126.649 121.223 -0.270 0.000 2.386 185 L HA 0.932 5.272 4.340 -0.000 0.000 0.271 185 L C 0.226 176.891 176.870 -0.343 0.000 0.993 185 L CA -0.336 54.158 54.840 -0.577 0.000 0.819 185 L CB 2.096 43.519 42.059 -1.059 0.000 1.294 185 L HN 0.772 nan 8.230 nan 0.000 0.414 186 G N 1.809 110.461 108.800 -0.247 0.000 2.731 186 G HA2 0.479 4.439 3.960 -0.000 0.000 0.309 186 G HA3 0.479 4.439 3.960 -0.000 0.000 0.309 186 G C -3.102 171.760 174.900 -0.064 0.000 1.273 186 G CA -1.229 43.790 45.100 -0.136 0.000 0.798 186 G HN 0.233 nan 8.290 nan 0.000 0.509 187 P HA 0.145 nan 4.420 nan 0.000 0.257 187 P C 0.935 178.238 177.300 0.004 0.000 1.144 187 P CA 2.579 65.650 63.100 -0.049 0.000 0.761 187 P CB 0.370 32.062 31.700 -0.014 0.000 0.734 188 G N 1.937 110.745 108.800 0.013 0.000 2.213 188 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.226 188 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.226 188 G C -0.310 174.627 174.900 0.062 0.000 0.992 188 G CA -0.392 44.725 45.100 0.028 0.000 0.632 188 G HN 0.552 nan 8.290 nan 0.000 0.511 189 Y N 2.460 122.741 120.300 -0.032 0.000 2.323 189 Y HA 0.590 5.140 4.550 -0.000 0.000 0.331 189 Y C -2.171 173.762 175.900 0.054 0.000 1.092 189 Y CA -2.412 55.685 58.100 -0.006 0.000 1.150 189 Y CB 1.584 39.994 38.460 -0.083 0.000 1.200 189 Y HN 0.009 nan 8.280 nan 0.000 0.472 190 P HA 0.054 nan 4.420 nan 0.000 0.258 190 P C 0.311 177.634 177.300 0.040 0.000 1.172 190 P CA 2.088 65.084 63.100 -0.174 0.000 0.762 190 P CB 0.267 31.788 31.700 -0.299 0.000 0.764 191 G N 2.696 111.474 108.800 -0.037 0.000 2.153 191 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 191 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 191 G C 0.250 174.933 174.900 -0.361 0.000 0.994 191 G CA 0.050 45.066 45.100 -0.140 0.000 0.698 191 G HN 0.703 nan 8.290 nan 0.000 0.521 192 H N -0.985 118.017 119.070 -0.114 0.000 2.562 192 H HA 0.326 4.882 4.556 -0.000 0.000 0.249 192 H C 1.499 176.596 175.328 -0.385 0.000 1.195 192 H CA -0.094 55.759 56.048 -0.325 0.000 0.938 192 H CB 0.056 29.701 29.762 -0.195 0.000 1.891 192 H HN 0.456 nan 8.280 nan 0.000 0.595 193 N N -0.162 118.383 118.700 -0.258 0.000 2.405 193 N HA -0.056 4.684 4.740 -0.000 0.000 0.175 193 N C 0.057 175.228 175.510 -0.564 0.000 1.051 193 N CA 0.343 53.215 53.050 -0.297 0.000 0.899 193 N CB 0.523 38.921 38.487 -0.148 0.000 1.000 193 N HN 0.243 nan 8.380 nan 0.000 0.451 194 D N 0.827 120.936 120.400 -0.487 0.000 2.722 194 D HA 0.074 4.714 4.640 -0.000 0.000 0.239 194 D C -0.392 175.641 176.300 -0.444 0.000 1.249 194 D CA 0.356 54.092 54.000 -0.439 0.000 0.830 194 D CB -0.006 40.737 40.800 -0.095 0.000 1.025 194 D HN 0.460 nan 8.370 nan 0.000 0.486 195 H N -3.416 115.107 119.070 -0.913 0.000 2.895 195 H HA 0.073 4.629 4.556 -0.000 0.000 0.254 195 H C -1.632 173.602 175.328 -0.158 0.000 1.361 195 H CA -0.602 55.275 56.048 -0.285 0.000 1.396 195 H CB 0.066 29.830 29.762 0.003 0.000 1.848 195 H HN -0.274 nan 8.280 nan 0.000 0.468 196 T N 2.030 116.706 114.554 0.204 0.000 2.779 196 T HA 0.232 4.582 4.350 -0.000 0.000 0.280 196 T C -0.579 174.253 174.700 0.220 0.000 0.987 196 T CA -0.506 61.661 62.100 0.112 0.000 0.966 196 T CB 0.560 69.500 68.868 0.120 0.000 0.933 196 T HN 0.578 nan 8.240 nan 0.000 0.442 197 H N 2.965 122.094 119.070 0.099 0.000 2.517 197 H HA 0.606 5.162 4.556 -0.000 0.000 0.317 197 H C -0.349 174.911 175.328 -0.113 0.000 1.080 197 H CA -0.570 55.548 56.048 0.117 0.000 1.301 197 H CB 0.512 30.369 29.762 0.158 0.000 1.425 197 H HN 0.445 nan 8.280 nan 0.000 0.471 198 V N 2.637 122.200 119.914 -0.584 0.000 2.656 198 V HA 0.977 5.097 4.120 -0.000 0.000 0.307 198 V C -0.699 175.008 176.094 -0.644 0.000 1.051 198 V CA -0.344 61.544 62.300 -0.687 0.000 0.893 198 V CB 1.127 32.268 31.823 -1.137 0.000 0.999 198 V HN 1.060 nan 8.190 nan 0.000 0.426 199 A N 2.743 125.459 122.820 -0.174 0.000 2.574 199 A HA 0.976 5.296 4.320 -0.000 0.000 0.297 199 A C 0.013 177.778 177.584 0.302 0.000 1.062 199 A CA -0.132 51.942 52.037 0.062 0.000 0.686 199 A CB 1.503 20.500 19.000 -0.006 0.000 1.285 199 A HN 1.858 nan 8.150 nan 0.000 0.403 200 G N -0.444 108.493 108.800 0.229 0.000 2.532 200 G HA2 0.817 4.777 3.960 -0.000 0.000 0.291 200 G HA3 0.817 4.777 3.960 -0.000 0.000 0.291 200 G C 0.533 175.255 174.900 -0.298 0.000 1.349 200 G CA -0.065 45.034 45.100 -0.001 0.000 1.038 200 G HN 2.456 nan 8.290 nan 0.000 0.518 201 G N -1.221 107.304 108.800 -0.458 0.000 2.570 201 G HA2 0.117 4.077 3.960 -0.000 0.000 0.686 201 G HA3 0.117 4.077 3.960 -0.000 0.000 0.686 201 G C -1.093 173.670 174.900 -0.229 0.000 1.257 201 G CA -0.390 44.373 45.100 -0.562 0.000 0.846 201 G HN 0.699 nan 8.290 nan 0.000 0.627 202 D N 0.411 120.708 120.400 -0.170 0.000 2.414 202 D HA 0.551 5.191 4.640 -0.000 0.000 0.242 202 D C 0.941 177.197 176.300 -0.074 0.000 1.129 202 D CA 1.948 55.889 54.000 -0.098 0.000 0.885 202 D CB 1.067 41.821 40.800 -0.076 0.000 1.198 202 D HN 1.957 nan 8.370 nan 0.000 0.437 203 G N 1.909 110.672 108.800 -0.062 0.000 3.439 203 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.684 203 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.684 203 G C -0.272 174.611 174.900 -0.028 0.000 1.005 203 G CA -0.787 44.283 45.100 -0.051 0.000 0.837 203 G HN 0.517 nan 8.290 nan 0.000 0.470 204 R N 1.433 121.887 120.500 -0.077 0.000 2.298 204 R HA 0.578 4.918 4.340 -0.000 0.000 0.310 204 R C -1.084 175.196 176.300 -0.033 0.000 1.068 204 R CA -0.499 55.513 56.100 -0.147 0.000 0.957 204 R CB 0.475 30.559 30.300 -0.360 0.000 1.003 204 R HN 0.692 nan 8.270 nan 0.000 0.454 205 F N 6.155 126.021 119.950 -0.140 0.000 2.941 205 F HA 0.331 4.858 4.527 -0.000 0.000 0.359 205 F C -2.051 173.838 175.800 0.149 0.000 1.231 205 F CA -1.371 56.597 58.000 -0.053 0.000 1.089 205 F CB 0.774 39.751 39.000 -0.040 0.000 1.407 205 F HN 0.437 nan 8.300 nan 0.000 0.538 206 W N 4.493 125.614 121.300 -0.298 0.000 2.361 206 W HA 0.642 5.301 4.660 -0.000 0.000 0.314 206 W C -0.470 175.728 176.519 -0.535 0.000 1.041 206 W CA -1.394 55.709 57.345 -0.403 0.000 1.241 206 W CB 1.771 31.138 29.460 -0.156 0.000 1.279 206 W HN 0.485 nan 8.180 nan 0.000 0.436 207 S N 2.201 117.603 115.700 -0.497 0.000 2.649 207 S HA 0.749 5.219 4.470 -0.000 0.000 0.274 207 S C -0.947 173.495 174.600 -0.262 0.000 1.176 207 S CA -0.281 57.710 58.200 -0.349 0.000 0.988 207 S CB 0.641 63.590 63.200 -0.420 0.000 1.071 207 S HN 0.608 nan 8.310 nan 0.000 0.478 208 A N 6.644 129.404 122.820 -0.099 0.000 3.399 208 A HA 0.522 4.842 4.320 -0.000 0.000 0.262 208 A C -2.155 175.425 177.584 -0.006 0.000 1.145 208 A CA -0.834 51.169 52.037 -0.057 0.000 0.916 208 A CB 0.511 19.449 19.000 -0.104 0.000 1.360 208 A HN 0.552 nan 8.150 nan 0.000 0.628 209 P HA -0.192 nan 4.420 nan 0.000 0.216 209 P C 1.435 178.749 177.300 0.024 0.000 1.154 209 P CA 1.854 64.977 63.100 0.038 0.000 0.865 209 P CB 0.130 31.864 31.700 0.056 0.000 0.789 210 S N -1.432 114.280 115.700 0.020 0.000 2.507 210 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 210 S C 1.627 176.236 174.600 0.016 0.000 0.988 210 S CA 0.855 59.066 58.200 0.018 0.000 0.944 210 S CB -0.784 62.427 63.200 0.019 0.000 0.762 210 S HN 0.268 nan 8.310 nan 0.000 0.526 211 c N 0.610 119.214 118.600 0.006 0.000 2.974 211 c HA 0.526 5.096 4.570 -0.000 0.000 0.282 211 c C 1.934 176.018 174.090 -0.009 0.000 1.292 211 c CA -0.262 56.066 56.329 -0.002 0.000 1.710 211 c CB -0.870 41.630 42.510 -0.017 0.000 2.036 211 c HN 0.683 nan 8.230 nan 0.000 0.629 212 G N 1.351 110.152 108.800 0.001 0.000 2.176 212 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 212 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 212 G C 0.045 174.951 174.900 0.011 0.000 0.979 212 G CA 0.297 45.401 45.100 0.006 0.000 0.641 212 G HN 0.511 nan 8.290 nan 0.000 0.530 213 I N 0.000 120.569 120.570 -0.002 0.000 2.984 213 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 213 I CA 0.000 61.307 61.300 0.012 0.000 1.566 213 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 213 I HN 0.000 nan 8.210 nan 0.000 0.494