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 1hjp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIGRLRGIII EKQPPLVLIE VGGVGYEVHM PMTCFYELPE AGQEAIVFTH DATA SEQUENCE FVVREDAQLL YGFNNKQERT LFKELIKTNG VGPKLALAIL SGMSAQQFVN DATA SEQUENCE AVEREEVGAL VKLPGIGKKT AERLIVEMKD RFKGLHGDLF XXXXXXXXXX DATA SEQUENCE XXXXXXXDAE QEAVAALVAL GYKPQEASRM VSKIARPDAS SETLIREALR DATA SEQUENCE AAL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 I N 2.878 123.360 120.570 -0.148 0.000 2.291 2 I HA 0.427 4.596 4.170 -0.001 0.000 0.292 2 I C 1.120 177.184 176.117 -0.088 0.000 1.064 2 I CA 0.021 61.187 61.300 -0.222 0.000 1.269 2 I CB 1.360 39.086 38.000 -0.456 0.000 1.418 2 I HN 0.484 nan 8.210 nan 0.000 0.485 3 G N 6.298 115.067 108.800 -0.051 0.000 2.833 3 G HA2 0.147 4.106 3.960 -0.001 0.000 0.210 3 G HA3 0.147 4.106 3.960 -0.001 0.000 0.210 3 G C 0.626 175.505 174.900 -0.034 0.000 1.139 3 G CA -0.030 45.090 45.100 0.033 0.000 0.771 3 G HN 0.514 nan 8.290 nan 0.000 0.535 4 R N -0.623 119.779 120.500 -0.164 0.000 2.594 4 R HA 0.562 4.901 4.340 -0.001 0.000 0.265 4 R C -1.892 174.235 176.300 -0.288 0.000 1.070 4 R CA -0.587 55.326 56.100 -0.311 0.000 0.909 4 R CB 1.387 31.439 30.300 -0.413 0.000 1.243 4 R HN 0.036 nan 8.270 nan 0.000 0.455 5 L N 3.225 124.269 121.223 -0.298 0.000 2.365 5 L HA 0.637 4.976 4.340 -0.001 0.000 0.273 5 L C -0.487 176.258 176.870 -0.209 0.000 1.000 5 L CA -0.849 53.839 54.840 -0.253 0.000 0.819 5 L CB 2.170 44.072 42.059 -0.261 0.000 1.284 5 L HN 0.513 nan 8.230 nan 0.000 0.418 6 R N 2.068 122.475 120.500 -0.155 0.000 2.473 6 R HA 0.754 5.093 4.340 -0.001 0.000 0.303 6 R C -0.916 175.339 176.300 -0.074 0.000 1.002 6 R CA -0.236 55.793 56.100 -0.118 0.000 0.884 6 R CB 1.808 32.041 30.300 -0.112 0.000 1.173 6 R HN 0.831 nan 8.270 nan 0.000 0.464 7 G N 3.246 112.009 108.800 -0.062 0.000 2.561 7 G HA2 0.298 4.257 3.960 -0.001 0.000 0.310 7 G HA3 0.298 4.257 3.960 -0.001 0.000 0.310 7 G C -1.523 173.354 174.900 -0.039 0.000 1.292 7 G CA -0.704 44.374 45.100 -0.037 0.000 0.811 7 G HN 0.315 nan 8.290 nan 0.000 0.482 8 I N 1.160 121.713 120.570 -0.028 0.000 2.342 8 I HA 0.326 4.495 4.170 -0.001 0.000 0.291 8 I C 0.441 176.537 176.117 -0.035 0.000 1.010 8 I CA -0.733 60.549 61.300 -0.031 0.000 1.308 8 I CB 0.928 38.914 38.000 -0.024 0.000 1.400 8 I HN 0.280 nan 8.210 nan 0.000 0.488 9 I N 6.940 127.483 120.570 -0.044 0.000 2.494 9 I HA -0.022 4.147 4.170 -0.001 0.000 0.289 9 I C 1.326 177.423 176.117 -0.034 0.000 1.106 9 I CA 0.022 61.292 61.300 -0.051 0.000 1.369 9 I CB 0.696 38.654 38.000 -0.069 0.000 1.410 9 I HN 0.436 nan 8.210 nan 0.000 0.523 10 I N 5.206 125.758 120.570 -0.030 0.000 2.296 10 I HA 0.063 4.232 4.170 -0.001 0.000 0.242 10 I C 0.819 176.928 176.117 -0.013 0.000 1.087 10 I CA 1.197 62.484 61.300 -0.022 0.000 1.393 10 I CB -0.635 37.350 38.000 -0.026 0.000 1.093 10 I HN 0.547 nan 8.210 nan 0.000 0.421 11 E N 0.037 120.231 120.200 -0.010 0.000 2.383 11 E HA 0.446 4.796 4.350 -0.001 0.000 0.275 11 E C -0.896 175.726 176.600 0.037 0.000 0.918 11 E CA -0.756 55.650 56.400 0.010 0.000 0.764 11 E CB 2.334 32.037 29.700 0.005 0.000 1.252 11 E HN -0.010 nan 8.360 nan 0.000 0.449 12 K N 1.694 122.146 120.400 0.085 0.000 2.323 12 K HA 0.363 4.683 4.320 -0.001 0.000 0.259 12 K C -0.801 175.896 176.600 0.161 0.000 0.947 12 K CA -0.498 55.920 56.287 0.220 0.000 0.819 12 K CB 1.789 34.481 32.500 0.320 0.000 1.109 12 K HN 0.368 nan 8.250 nan 0.000 0.429 13 Q N 2.813 122.692 119.800 0.132 0.000 3.484 13 Q HA 0.195 4.534 4.340 -0.001 0.000 0.255 13 Q C -2.580 173.345 176.000 -0.126 0.000 0.909 13 Q CA -1.928 53.867 55.803 -0.013 0.000 0.774 13 Q CB 1.375 30.101 28.738 -0.020 0.000 1.431 13 Q HN 0.329 nan 8.270 nan 0.000 0.423 14 P HA -0.072 nan 4.420 nan 0.000 0.261 14 P C -2.079 175.033 177.300 -0.314 0.000 1.165 14 P CA -0.433 62.224 63.100 -0.738 0.000 0.759 14 P CB 0.245 31.310 31.700 -1.057 0.000 0.772 15 P HA 0.173 nan 4.420 nan 0.000 0.257 15 P C -0.076 177.250 177.300 0.043 0.000 1.325 15 P CA 0.025 63.032 63.100 -0.155 0.000 0.850 15 P CB 0.318 32.011 31.700 -0.011 0.000 1.324 16 L N 0.873 122.088 121.223 -0.013 0.000 2.312 16 L HA 0.291 4.630 4.340 -0.001 0.000 0.281 16 L C -0.188 176.760 176.870 0.130 0.000 1.070 16 L CA -0.500 54.304 54.840 -0.060 0.000 0.805 16 L CB 1.388 43.338 42.059 -0.181 0.000 1.174 16 L HN -0.232 nan 8.230 nan 0.000 0.434 17 V N 3.948 123.869 119.914 0.012 0.000 2.769 17 V HA 0.532 4.651 4.120 -0.001 0.000 0.312 17 V C -0.768 175.289 176.094 -0.061 0.000 1.061 17 V CA -0.927 61.356 62.300 -0.027 0.000 0.931 17 V CB 1.783 33.504 31.823 -0.170 0.000 1.010 17 V HN 0.559 nan 8.190 nan 0.000 0.433 18 L N 4.375 125.572 121.223 -0.044 0.000 2.316 18 L HA 0.641 4.980 4.340 -0.001 0.000 0.280 18 L C -0.674 176.175 176.870 -0.034 0.000 1.006 18 L CA 0.078 54.895 54.840 -0.038 0.000 0.836 18 L CB 0.728 42.766 42.059 -0.036 0.000 1.221 18 L HN 0.577 nan 8.230 nan 0.000 0.418 19 I N 3.938 124.502 120.570 -0.011 0.000 2.377 19 I HA 0.365 4.535 4.170 -0.001 0.000 0.293 19 I C -0.045 176.093 176.117 0.033 0.000 0.987 19 I CA -0.576 60.722 61.300 -0.003 0.000 1.185 19 I CB 1.759 39.749 38.000 -0.018 0.000 1.341 19 I HN 0.583 nan 8.210 nan 0.000 0.455 20 E N 5.952 126.155 120.200 0.006 0.000 2.115 20 E HA 0.415 4.764 4.350 -0.001 0.000 0.282 20 E C -1.444 175.171 176.600 0.024 0.000 0.987 20 E CA -0.528 55.873 56.400 0.002 0.000 0.797 20 E CB 1.429 31.115 29.700 -0.023 0.000 1.086 20 E HN 0.366 nan 8.360 nan 0.000 0.397 21 V N 5.384 125.337 119.914 0.065 0.000 2.326 21 V HA 0.480 4.599 4.120 -0.001 0.000 0.281 21 V C 0.883 177.002 176.094 0.042 0.000 1.015 21 V CA 0.297 62.639 62.300 0.071 0.000 0.823 21 V CB 0.336 32.249 31.823 0.150 0.000 1.009 21 V HN 1.059 nan 8.190 nan 0.000 0.436 22 G N 5.034 113.840 108.800 0.010 0.000 2.652 22 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.278 22 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.278 22 G C 0.788 175.677 174.900 -0.018 0.000 1.263 22 G CA 0.322 45.420 45.100 -0.004 0.000 0.966 22 G HN 1.578 nan 8.290 nan 0.000 0.544 23 G N -0.716 108.064 108.800 -0.032 0.000 4.110 23 G HA2 0.567 4.526 3.960 -0.001 0.000 0.292 23 G HA3 0.567 4.526 3.960 -0.001 0.000 0.292 23 G C -0.225 174.625 174.900 -0.083 0.000 1.020 23 G CA 0.970 46.041 45.100 -0.048 0.000 0.808 23 G HN 1.255 nan 8.290 nan 0.000 0.474 24 V N 1.287 121.138 119.914 -0.106 0.000 2.383 24 V HA 0.652 4.771 4.120 -0.001 0.000 0.275 24 V C 0.731 176.650 176.094 -0.292 0.000 1.036 24 V CA -0.531 61.625 62.300 -0.239 0.000 0.889 24 V CB 1.470 33.105 31.823 -0.314 0.000 0.985 24 V HN 0.198 nan 8.190 nan 0.000 0.459 25 G N 4.193 112.813 108.800 -0.300 0.000 2.475 25 G HA2 0.476 4.435 3.960 -0.001 0.000 0.322 25 G HA3 0.476 4.435 3.960 -0.001 0.000 0.322 25 G C -0.871 173.862 174.900 -0.278 0.000 1.044 25 G CA -0.179 44.797 45.100 -0.206 0.000 1.047 25 G HN 0.542 nan 8.290 nan 0.000 0.436 26 Y N 0.975 121.237 120.300 -0.063 0.000 2.304 26 Y HA 0.227 4.777 4.550 -0.001 0.000 0.328 26 Y C 1.007 176.862 175.900 -0.075 0.000 1.123 26 Y CA -0.342 57.719 58.100 -0.066 0.000 1.218 26 Y CB 1.373 39.786 38.460 -0.080 0.000 1.207 26 Y HN 0.477 nan 8.280 nan 0.000 0.495 27 E N 2.753 122.998 120.200 0.075 0.000 2.152 27 E HA 0.346 4.695 4.350 -0.001 0.000 0.285 27 E C -1.152 175.428 176.600 -0.033 0.000 1.043 27 E CA -0.443 55.943 56.400 -0.024 0.000 0.839 27 E CB 1.031 30.700 29.700 -0.053 0.000 1.069 27 E HN 0.277 nan 8.360 nan 0.000 0.399 28 V N 4.500 124.352 119.914 -0.103 0.000 2.417 28 V HA 0.145 4.264 4.120 -0.001 0.000 0.291 28 V C -0.130 175.841 176.094 -0.206 0.000 1.024 28 V CA -0.799 61.431 62.300 -0.117 0.000 0.861 28 V CB 1.221 32.969 31.823 -0.125 0.000 0.985 28 V HN 0.686 nan 8.190 nan 0.000 0.436 29 H N 6.046 124.950 119.070 -0.277 0.000 2.594 29 H HA 0.538 5.093 4.556 -0.001 0.000 0.304 29 H C -0.552 174.653 175.328 -0.205 0.000 1.068 29 H CA -0.209 55.693 56.048 -0.243 0.000 1.308 29 H CB 1.176 30.670 29.762 -0.446 0.000 1.409 29 H HN 0.485 nan 8.280 nan 0.000 0.460 30 M N 4.455 124.055 119.600 0.001 0.000 2.465 30 M HA 0.302 4.782 4.480 -0.001 0.000 0.316 30 M C -2.521 173.810 176.300 0.052 0.000 1.121 30 M CA -2.138 53.113 55.300 -0.081 0.000 0.934 30 M CB 2.565 35.111 32.600 -0.089 0.000 1.692 30 M HN 0.297 nan 8.290 nan 0.000 0.444 31 P HA 0.041 nan 4.420 nan 0.000 0.267 31 P C 0.371 177.682 177.300 0.017 0.000 1.200 31 P CA -0.127 63.021 63.100 0.080 0.000 0.772 31 P CB 0.433 32.223 31.700 0.150 0.000 0.855 32 M N 1.905 121.469 119.600 -0.060 0.000 2.149 32 M HA -0.115 4.364 4.480 -0.001 0.000 0.261 32 M C 1.879 177.805 176.300 -0.623 0.000 1.064 32 M CA 2.396 57.510 55.300 -0.309 0.000 1.102 32 M CB -2.275 30.175 32.600 -0.251 0.000 1.369 32 M HN 0.476 nan 8.290 nan 0.000 0.408 33 T N -2.731 111.687 114.554 -0.226 0.000 2.962 33 T HA -0.085 4.264 4.350 -0.001 0.000 0.270 33 T C 1.990 176.672 174.700 -0.029 0.000 1.088 33 T CA 1.181 63.242 62.100 -0.065 0.000 1.127 33 T CB -0.815 68.129 68.868 0.126 0.000 0.883 33 T HN 0.389 nan 8.240 nan 0.000 0.493 34 C N -0.127 119.156 119.300 -0.029 0.000 2.507 34 C HA 0.344 4.804 4.460 -0.001 0.000 0.280 34 C C 2.190 177.146 174.990 -0.056 0.000 1.345 34 C CA -0.634 58.387 59.018 0.004 0.000 1.736 34 C CB -1.685 26.069 27.740 0.024 0.000 2.060 34 C HN 0.512 nan 8.230 nan 0.000 0.498 35 F N 1.352 121.160 119.950 -0.236 0.000 2.120 35 F HA -0.211 4.316 4.527 -0.001 0.000 0.300 35 F C 2.235 177.959 175.800 -0.127 0.000 1.095 35 F CA 1.864 59.730 58.000 -0.224 0.000 1.249 35 F CB -0.503 38.315 39.000 -0.303 0.000 0.995 35 F HN 0.271 nan 8.300 nan 0.000 0.480 36 Y N 0.011 120.454 120.300 0.239 0.000 2.256 36 Y HA -0.175 4.375 4.550 -0.001 0.000 0.288 36 Y C 2.257 178.203 175.900 0.076 0.000 1.155 36 Y CA 1.031 59.224 58.100 0.156 0.000 1.203 36 Y CB -1.152 37.376 38.460 0.114 0.000 0.980 36 Y HN 0.057 nan 8.280 nan 0.000 0.530 37 E N 0.395 120.689 120.200 0.157 0.000 2.511 37 E HA 0.048 4.397 4.350 -0.001 0.000 0.196 37 E C 0.404 177.009 176.600 0.008 0.000 1.066 37 E CA 0.102 56.550 56.400 0.079 0.000 0.871 37 E CB -0.323 29.417 29.700 0.067 0.000 0.863 37 E HN 0.399 nan 8.360 nan 0.000 0.520 38 L N 2.411 123.598 121.223 -0.061 0.000 2.456 38 L HA 0.071 4.410 4.340 -0.001 0.000 0.272 38 L C -1.693 175.140 176.870 -0.061 0.000 1.189 38 L CA -1.506 53.260 54.840 -0.125 0.000 0.846 38 L CB -0.246 41.636 42.059 -0.296 0.000 1.111 38 L HN -0.109 nan 8.230 nan 0.000 0.475 39 P HA 0.003 nan 4.420 nan 0.000 0.280 39 P C -0.981 176.300 177.300 -0.032 0.000 1.278 39 P CA -0.404 62.676 63.100 -0.033 0.000 0.787 39 P CB 0.244 31.922 31.700 -0.036 0.000 1.163 40 E N -0.454 119.736 120.200 -0.016 0.000 2.319 40 E HA 0.426 4.775 4.350 -0.001 0.000 0.268 40 E C -0.368 176.224 176.600 -0.014 0.000 1.050 40 E CA -1.051 55.346 56.400 -0.006 0.000 0.878 40 E CB 0.065 29.767 29.700 0.003 0.000 1.066 40 E HN 0.443 nan 8.360 nan 0.000 0.406 41 A N 1.102 123.919 122.820 -0.006 0.000 2.567 41 A HA 0.402 4.721 4.320 -0.001 0.000 0.240 41 A C 1.332 178.909 177.584 -0.011 0.000 1.053 41 A CA 0.802 52.833 52.037 -0.010 0.000 0.755 41 A CB -0.854 18.147 19.000 0.001 0.000 0.978 41 A HN 1.277 nan 8.150 nan 0.000 0.507 42 G N 0.842 109.632 108.800 -0.017 0.000 2.194 42 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.236 42 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.236 42 G C 0.109 174.999 174.900 -0.018 0.000 0.987 42 G CA 0.375 45.466 45.100 -0.015 0.000 0.635 42 G HN 0.868 nan 8.290 nan 0.000 0.520 43 Q N 0.392 120.179 119.800 -0.022 0.000 2.248 43 Q HA 0.553 4.892 4.340 -0.001 0.000 0.263 43 Q C -0.013 175.968 176.000 -0.032 0.000 1.007 43 Q CA -0.718 55.071 55.803 -0.023 0.000 0.877 43 Q CB 1.592 30.318 28.738 -0.020 0.000 1.315 43 Q HN 0.581 nan 8.270 nan 0.000 0.454 44 E N 0.412 120.594 120.200 -0.031 0.000 2.360 44 E HA 0.422 4.771 4.350 -0.001 0.000 0.269 44 E C -1.225 175.347 176.600 -0.047 0.000 1.022 44 E CA -0.190 56.187 56.400 -0.038 0.000 0.887 44 E CB 0.658 30.338 29.700 -0.033 0.000 0.990 44 E HN 0.578 nan 8.360 nan 0.000 0.426 45 A N 4.835 127.618 122.820 -0.061 0.000 2.413 45 A HA 0.629 4.948 4.320 -0.001 0.000 0.307 45 A C -0.906 176.625 177.584 -0.088 0.000 1.087 45 A CA -0.764 51.228 52.037 -0.074 0.000 0.750 45 A CB 1.076 20.018 19.000 -0.097 0.000 1.296 45 A HN 0.673 nan 8.150 nan 0.000 0.423 46 I N 2.118 122.634 120.570 -0.089 0.000 2.410 46 I HA 0.453 4.622 4.170 -0.001 0.000 0.286 46 I C -0.570 175.456 176.117 -0.152 0.000 1.009 46 I CA -0.827 60.390 61.300 -0.139 0.000 1.111 46 I CB 1.790 39.715 38.000 -0.125 0.000 1.262 46 I HN 0.551 nan 8.210 nan 0.000 0.443 47 V N 3.027 122.812 119.914 -0.215 0.000 2.680 47 V HA 0.584 4.703 4.120 -0.001 0.000 0.309 47 V C -0.874 175.066 176.094 -0.257 0.000 1.052 47 V CA -0.700 61.514 62.300 -0.144 0.000 0.908 47 V CB 1.852 33.600 31.823 -0.126 0.000 1.001 47 V HN 0.405 nan 8.190 nan 0.000 0.431 48 F N 3.106 123.080 119.950 0.040 0.000 2.410 48 F HA 0.695 5.222 4.527 -0.001 0.000 0.348 48 F C 1.102 176.998 175.800 0.160 0.000 1.106 48 F CA 0.303 58.363 58.000 0.100 0.000 1.163 48 F CB 1.904 40.991 39.000 0.145 0.000 1.129 48 F HN 0.893 nan 8.300 nan 0.000 0.516 49 T N -0.370 114.329 114.554 0.242 0.000 2.930 49 T HA 0.468 4.818 4.350 -0.001 0.000 0.290 49 T C -1.475 173.447 174.700 0.371 0.000 1.052 49 T CA -0.804 61.432 62.100 0.228 0.000 1.017 49 T CB 1.759 70.646 68.868 0.031 0.000 1.137 49 T HN 0.602 nan 8.240 nan 0.000 0.511 50 H N 0.755 120.015 119.070 0.317 0.000 2.906 50 H HA 0.537 5.092 4.556 -0.001 0.000 0.324 50 H C -1.813 173.765 175.328 0.417 0.000 0.973 50 H CA -1.214 55.057 56.048 0.372 0.000 1.321 50 H CB 0.618 30.653 29.762 0.456 0.000 1.535 50 H HN 0.575 nan 8.280 nan 0.000 0.518 51 F N 6.973 126.774 119.950 -0.248 0.000 2.421 51 F HA 0.330 4.856 4.527 -0.002 0.000 0.358 51 F C -0.786 174.866 175.800 -0.246 0.000 1.115 51 F CA -0.829 57.075 58.000 -0.159 0.000 1.160 51 F CB 0.395 39.336 39.000 -0.099 0.000 1.123 51 F HN 0.378 nan 8.300 nan 0.000 0.508 52 V N 7.702 127.525 119.914 -0.151 0.000 2.398 52 V HA 0.671 4.790 4.120 -0.001 0.000 0.286 52 V C -1.328 174.515 176.094 -0.419 0.000 1.026 52 V CA -0.463 61.712 62.300 -0.208 0.000 0.868 52 V CB 1.298 33.164 31.823 0.072 0.000 0.982 52 V HN 0.478 nan 8.190 nan 0.000 0.443 53 V N 8.002 127.631 119.914 -0.475 0.000 2.398 53 V HA 0.662 4.781 4.120 -0.001 0.000 0.286 53 V C 0.444 176.419 176.094 -0.199 0.000 1.026 53 V CA -0.483 61.545 62.300 -0.453 0.000 0.868 53 V CB 1.329 32.856 31.823 -0.493 0.000 0.982 53 V HN 1.023 nan 8.190 nan 0.000 0.443 54 R N 2.108 122.527 120.500 -0.135 0.000 2.950 54 R HA 0.405 4.744 4.340 -0.001 0.000 0.253 54 R C 0.972 177.244 176.300 -0.047 0.000 1.168 54 R CA -0.708 55.352 56.100 -0.066 0.000 1.014 54 R CB 1.828 32.106 30.300 -0.037 0.000 1.228 54 R HN 0.827 nan 8.270 nan 0.000 0.487 55 E N 0.748 120.932 120.200 -0.026 0.000 2.140 55 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 55 E C 0.702 177.299 176.600 -0.006 0.000 0.973 55 E CA 1.302 57.694 56.400 -0.014 0.000 0.829 55 E CB 0.135 29.829 29.700 -0.010 0.000 0.781 55 E HN 0.636 nan 8.360 nan 0.000 0.466 56 D N 0.583 120.981 120.400 -0.004 0.000 2.249 56 D HA 0.040 4.679 4.640 -0.001 0.000 0.205 56 D C 0.486 176.792 176.300 0.009 0.000 0.962 56 D CA 0.644 54.647 54.000 0.004 0.000 0.860 56 D CB 0.515 41.319 40.800 0.006 0.000 0.955 56 D HN 0.165 nan 8.370 nan 0.000 0.505 57 A N -0.365 122.457 122.820 0.003 0.000 2.609 57 A HA 0.550 4.869 4.320 -0.001 0.000 0.291 57 A C -1.590 175.995 177.584 0.000 0.000 1.096 57 A CA -0.781 51.264 52.037 0.015 0.000 0.684 57 A CB 1.780 20.793 19.000 0.021 0.000 1.282 57 A HN 0.051 nan 8.150 nan 0.000 0.412 58 Q N 0.301 120.124 119.800 0.038 0.000 2.290 58 Q HA 0.632 4.971 4.340 -0.001 0.000 0.269 58 Q C -1.773 174.316 176.000 0.148 0.000 1.016 58 Q CA -0.227 55.610 55.803 0.058 0.000 0.754 58 Q CB 2.167 31.018 28.738 0.189 0.000 1.247 58 Q HN 0.604 nan 8.270 nan 0.000 0.451 59 L N 2.228 123.519 121.223 0.113 0.000 2.370 59 L HA 0.536 4.875 4.340 -0.001 0.000 0.266 59 L C -1.259 175.730 176.870 0.198 0.000 1.002 59 L CA -0.954 53.946 54.840 0.100 0.000 0.818 59 L CB 1.692 43.714 42.059 -0.063 0.000 1.325 59 L HN 0.321 nan 8.230 nan 0.000 0.418 60 L N 2.740 124.022 121.223 0.099 0.000 2.305 60 L HA 0.450 4.789 4.340 -0.001 0.000 0.284 60 L C -0.963 175.833 176.870 -0.122 0.000 1.013 60 L CA -0.379 54.514 54.840 0.088 0.000 0.819 60 L CB 0.846 42.933 42.059 0.046 0.000 1.227 60 L HN 0.314 nan 8.230 nan 0.000 0.417 61 Y N 1.789 122.108 120.300 0.031 0.000 2.328 61 Y HA 0.665 5.214 4.550 -0.001 0.000 0.337 61 Y C 0.899 176.528 175.900 -0.451 0.000 1.008 61 Y CA -0.394 57.583 58.100 -0.205 0.000 1.129 61 Y CB 1.974 40.272 38.460 -0.270 0.000 1.185 61 Y HN 0.642 nan 8.280 nan 0.000 0.476 62 G N 2.884 111.317 108.800 -0.612 0.000 2.482 62 G HA2 0.714 4.674 3.960 -0.001 0.000 0.317 62 G HA3 0.714 4.674 3.960 -0.001 0.000 0.317 62 G C -1.751 172.499 174.900 -1.084 0.000 1.241 62 G CA -0.554 44.167 45.100 -0.632 0.000 0.967 62 G HN 0.385 nan 8.290 nan 0.000 0.482 63 F N -1.029 118.940 119.950 0.031 0.000 2.613 63 F HA 0.381 4.908 4.527 -0.001 0.000 0.314 63 F C 0.821 176.687 175.800 0.110 0.000 1.075 63 F CA -1.094 56.935 58.000 0.048 0.000 0.945 63 F CB 2.312 41.343 39.000 0.052 0.000 1.310 63 F HN 0.427 nan 8.300 nan 0.000 0.467 64 N N 0.131 118.981 118.700 0.251 0.000 2.446 64 N HA 0.015 4.754 4.740 -0.001 0.000 0.179 64 N C -0.713 174.954 175.510 0.262 0.000 1.054 64 N CA 0.380 53.556 53.050 0.209 0.000 0.905 64 N CB -0.012 38.542 38.487 0.111 0.000 0.973 64 N HN 0.675 nan 8.380 nan 0.000 0.448 65 N N -1.606 117.191 118.700 0.162 0.000 2.732 65 N HA 0.295 5.034 4.740 -0.001 0.000 0.259 65 N C -0.448 174.875 175.510 -0.311 0.000 1.402 65 N CA -0.862 52.118 53.050 -0.115 0.000 0.829 65 N CB 1.189 39.621 38.487 -0.092 0.000 1.495 65 N HN -0.356 nan 8.380 nan 0.000 0.511 66 K N -0.372 119.654 120.400 -0.624 0.000 2.211 66 K HA -0.017 4.302 4.320 -0.001 0.000 0.203 66 K C 1.382 177.848 176.600 -0.223 0.000 1.050 66 K CA 1.377 57.374 56.287 -0.484 0.000 0.945 66 K CB -0.051 32.148 32.500 -0.502 0.000 0.732 66 K HN 0.504 nan 8.250 nan 0.000 0.451 67 Q N 0.276 119.982 119.800 -0.156 0.000 2.079 67 Q HA -0.180 4.159 4.340 -0.001 0.000 0.200 67 Q C 1.802 177.778 176.000 -0.039 0.000 0.974 67 Q CA 1.411 57.186 55.803 -0.046 0.000 0.840 67 Q CB -0.042 28.619 28.738 -0.127 0.000 0.898 67 Q HN 0.401 nan 8.270 nan 0.000 0.430 68 E N 0.582 120.723 120.200 -0.098 0.000 2.077 68 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 68 E C 2.060 178.389 176.600 -0.451 0.000 0.989 68 E CA 0.646 56.969 56.400 -0.128 0.000 0.800 68 E CB -0.052 29.661 29.700 0.022 0.000 0.746 68 E HN 0.143 nan 8.360 nan 0.000 0.452 69 R N 0.378 120.524 120.500 -0.589 0.000 2.081 69 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 69 R C 2.044 178.139 176.300 -0.341 0.000 1.131 69 R CA 1.659 57.250 56.100 -0.848 0.000 0.960 69 R CB -0.295 29.836 30.300 -0.281 0.000 0.856 69 R HN 0.167 nan 8.270 nan 0.000 0.436 70 T N 1.892 116.369 114.554 -0.128 0.000 2.746 70 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 70 T C 1.693 176.432 174.700 0.066 0.000 1.039 70 T CA 1.128 63.232 62.100 0.007 0.000 1.142 70 T CB -0.237 68.691 68.868 0.099 0.000 0.866 70 T HN 0.111 nan 8.240 nan 0.000 0.444 71 L N 0.876 122.198 121.223 0.165 0.000 1.989 71 L HA -0.022 4.317 4.340 -0.001 0.000 0.211 71 L C 2.026 178.932 176.870 0.060 0.000 1.071 71 L CA 1.760 56.738 54.840 0.231 0.000 0.749 71 L CB -1.076 41.130 42.059 0.245 0.000 0.890 71 L HN 0.293 nan 8.230 nan 0.000 0.431 72 F N 0.299 120.110 119.950 -0.231 0.000 2.126 72 F HA -0.278 4.248 4.527 -0.002 0.000 0.299 72 F C 2.366 178.016 175.800 -0.251 0.000 1.096 72 F CA 2.091 59.935 58.000 -0.260 0.000 1.255 72 F CB -0.170 38.578 39.000 -0.420 0.000 0.997 72 F HN 0.061 nan 8.300 nan 0.000 0.479 73 K N -0.107 120.210 120.400 -0.138 0.000 2.097 73 K HA -0.155 4.165 4.320 -0.001 0.000 0.205 73 K C 2.033 178.514 176.600 -0.197 0.000 1.050 73 K CA 1.420 57.559 56.287 -0.247 0.000 0.938 73 K CB -0.150 32.244 32.500 -0.176 0.000 0.718 73 K HN 0.161 nan 8.250 nan 0.000 0.442 74 E N 0.708 120.843 120.200 -0.108 0.000 2.051 74 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 74 E C 1.961 178.493 176.600 -0.113 0.000 0.991 74 E CA 0.783 57.140 56.400 -0.071 0.000 0.799 74 E CB -0.305 29.407 29.700 0.020 0.000 0.748 74 E HN 0.084 nan 8.360 nan 0.000 0.449 75 L N 1.604 122.739 121.223 -0.146 0.000 2.013 75 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 75 L C 2.373 179.083 176.870 -0.266 0.000 1.073 75 L CA 1.556 56.275 54.840 -0.201 0.000 0.753 75 L CB -0.987 40.896 42.059 -0.294 0.000 0.890 75 L HN 0.249 nan 8.230 nan 0.000 0.432 76 I N -3.730 116.599 120.570 -0.401 0.000 3.176 76 I HA -0.146 4.023 4.170 -0.001 0.000 0.275 76 I C 1.651 177.645 176.117 -0.205 0.000 1.298 76 I CA 0.745 61.833 61.300 -0.353 0.000 1.445 76 I CB -0.583 37.133 38.000 -0.472 0.000 1.075 76 I HN 0.167 nan 8.210 nan 0.000 0.482 77 K N 1.591 121.893 120.400 -0.163 0.000 2.365 77 K HA -0.003 4.316 4.320 -0.001 0.000 0.199 77 K C 1.124 177.669 176.600 -0.092 0.000 1.045 77 K CA 0.849 57.072 56.287 -0.107 0.000 0.962 77 K CB -0.388 32.059 32.500 -0.088 0.000 0.759 77 K HN 0.513 nan 8.250 nan 0.000 0.469 78 T N 0.793 115.288 114.554 -0.099 0.000 2.743 78 T HA 0.154 4.503 4.350 -0.001 0.000 0.293 78 T C -0.138 174.521 174.700 -0.069 0.000 0.945 78 T CA -0.714 61.340 62.100 -0.076 0.000 1.030 78 T CB 0.123 68.949 68.868 -0.069 0.000 0.912 78 T HN 0.104 nan 8.240 nan 0.000 0.483 79 N N 2.798 121.466 118.700 -0.054 0.000 2.292 79 N HA 0.283 5.022 4.740 -0.001 0.000 0.258 79 N C 1.392 176.877 175.510 -0.042 0.000 1.261 79 N CA 0.718 53.741 53.050 -0.045 0.000 0.845 79 N CB 0.130 38.596 38.487 -0.035 0.000 1.064 79 N HN 1.057 nan 8.380 nan 0.000 0.471 80 G N 0.446 109.221 108.800 -0.040 0.000 2.213 80 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.236 80 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.236 80 G C -0.122 174.752 174.900 -0.043 0.000 0.991 80 G CA -0.136 44.944 45.100 -0.034 0.000 0.629 80 G HN 0.489 nan 8.290 nan 0.000 0.517 81 V N 1.265 121.141 119.914 -0.065 0.000 2.378 81 V HA 0.794 4.913 4.120 -0.001 0.000 0.288 81 V C 0.789 176.806 176.094 -0.128 0.000 1.016 81 V CA 0.082 62.327 62.300 -0.091 0.000 0.840 81 V CB 1.179 32.939 31.823 -0.105 0.000 0.994 81 V HN 0.837 nan 8.190 nan 0.000 0.431 82 G N 4.459 113.185 108.800 -0.123 0.000 2.932 82 G HA2 0.622 4.581 3.960 -0.001 0.000 0.283 82 G HA3 0.622 4.581 3.960 -0.001 0.000 0.283 82 G C -2.205 172.574 174.900 -0.201 0.000 1.336 82 G CA -1.440 43.573 45.100 -0.146 0.000 1.056 82 G HN 0.479 nan 8.290 nan 0.000 0.522 83 P HA -0.130 nan 4.420 nan 0.000 0.215 83 P C 1.741 179.025 177.300 -0.027 0.000 1.157 83 P CA 1.424 64.365 63.100 -0.265 0.000 0.874 83 P CB 0.240 31.709 31.700 -0.385 0.000 0.790 84 K N -0.707 119.726 120.400 0.054 0.000 2.057 84 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 84 K C 1.966 178.614 176.600 0.080 0.000 1.049 84 K CA 1.185 57.544 56.287 0.121 0.000 0.931 84 K CB -0.688 31.869 32.500 0.095 0.000 0.714 84 K HN -0.029 nan 8.250 nan 0.000 0.440 85 L N 0.914 122.146 121.223 0.015 0.000 2.056 85 L HA -0.049 4.290 4.340 -0.001 0.000 0.207 85 L C 2.226 179.085 176.870 -0.019 0.000 1.078 85 L CA 1.940 56.777 54.840 -0.004 0.000 0.749 85 L CB -0.704 41.335 42.059 -0.033 0.000 0.901 85 L HN 0.218 nan 8.230 nan 0.000 0.433 86 A N -0.893 121.884 122.820 -0.071 0.000 1.933 86 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 86 A C 2.231 179.899 177.584 0.141 0.000 1.175 86 A CA 1.600 53.583 52.037 -0.091 0.000 0.628 86 A CB -0.848 17.906 19.000 -0.410 0.000 0.814 86 A HN 0.420 nan 8.150 nan 0.000 0.444 87 L N -0.536 120.840 121.223 0.254 0.000 2.046 87 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 87 L C 2.780 179.748 176.870 0.164 0.000 1.077 87 L CA 2.200 57.214 54.840 0.289 0.000 0.747 87 L CB -1.171 41.087 42.059 0.331 0.000 0.896 87 L HN 0.442 nan 8.230 nan 0.000 0.432 88 A N -0.130 122.756 122.820 0.110 0.000 1.898 88 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 88 A C 2.179 179.798 177.584 0.058 0.000 1.181 88 A CA 1.287 53.370 52.037 0.076 0.000 0.620 88 A CB -0.459 18.578 19.000 0.060 0.000 0.819 88 A HN 0.436 nan 8.150 nan 0.000 0.442 89 I N -0.641 119.942 120.570 0.021 0.000 2.163 89 I HA -0.214 3.955 4.170 -0.001 0.000 0.243 89 I C 1.566 177.684 176.117 0.001 0.000 1.085 89 I CA 0.873 62.159 61.300 -0.024 0.000 1.347 89 I CB -0.244 37.643 38.000 -0.189 0.000 1.044 89 I HN 0.172 nan 8.210 nan 0.000 0.408 90 L N 0.044 121.282 121.223 0.026 0.000 2.650 90 L HA 0.016 4.355 4.340 -0.001 0.000 0.235 90 L C 2.131 179.063 176.870 0.102 0.000 1.149 90 L CA 1.175 56.065 54.840 0.083 0.000 0.887 90 L CB -0.918 41.230 42.059 0.149 0.000 1.021 90 L HN 0.067 nan 8.230 nan 0.000 0.441 91 S N -1.178 114.576 115.700 0.090 0.000 2.460 91 S HA 0.096 4.565 4.470 -0.001 0.000 0.226 91 S C 1.919 176.583 174.600 0.107 0.000 1.057 91 S CA 0.679 58.925 58.200 0.076 0.000 0.948 91 S CB 0.182 63.419 63.200 0.062 0.000 0.822 91 S HN 0.487 nan 8.310 nan 0.000 0.512 92 G N 1.985 110.846 108.800 0.103 0.000 2.421 92 G HA2 0.103 4.062 3.960 -0.001 0.000 0.217 92 G HA3 0.103 4.062 3.960 -0.001 0.000 0.217 92 G C 0.476 175.454 174.900 0.130 0.000 1.143 92 G CA 0.571 45.737 45.100 0.111 0.000 0.784 92 G HN 0.525 nan 8.290 nan 0.000 0.541 93 M N -0.810 118.875 119.600 0.142 0.000 2.569 93 M HA 0.578 5.057 4.480 -0.001 0.000 0.279 93 M C -0.312 176.084 176.300 0.161 0.000 1.253 93 M CA -0.930 54.465 55.300 0.158 0.000 0.867 93 M CB 1.946 34.655 32.600 0.181 0.000 1.727 93 M HN -0.003 nan 8.290 nan 0.000 0.467 94 S N 1.319 117.110 115.700 0.151 0.000 2.608 94 S HA 0.560 5.029 4.470 -0.001 0.000 0.261 94 S C 1.103 175.793 174.600 0.149 0.000 1.314 94 S CA 0.043 58.324 58.200 0.135 0.000 0.992 94 S CB 1.141 64.406 63.200 0.108 0.000 0.935 94 S HN 0.981 nan 8.310 nan 0.000 0.564 95 A N 0.809 123.696 122.820 0.112 0.000 1.877 95 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 95 A C 2.341 179.976 177.584 0.084 0.000 1.186 95 A CA 1.492 53.593 52.037 0.107 0.000 0.620 95 A CB -1.154 17.862 19.000 0.026 0.000 0.822 95 A HN 0.785 nan 8.150 nan 0.000 0.443 96 Q N -0.129 119.681 119.800 0.016 0.000 2.061 96 Q HA -0.212 4.127 4.340 -0.001 0.000 0.204 96 Q C 2.265 178.279 176.000 0.024 0.000 0.984 96 Q CA 2.071 57.861 55.803 -0.022 0.000 0.846 96 Q CB -0.496 28.223 28.738 -0.031 0.000 0.902 96 Q HN 0.848 nan 8.270 nan 0.000 0.421 97 Q N -1.121 118.721 119.800 0.070 0.000 2.124 97 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 97 Q C 1.917 177.978 176.000 0.102 0.000 0.977 97 Q CA 1.179 57.029 55.803 0.079 0.000 0.850 97 Q CB -0.302 28.497 28.738 0.101 0.000 0.901 97 Q HN 0.298 nan 8.270 nan 0.000 0.429 98 F N 1.163 121.147 119.950 0.057 0.000 2.146 98 F HA -0.174 4.352 4.527 -0.002 0.000 0.298 98 F C 2.001 177.880 175.800 0.132 0.000 1.096 98 F CA 0.972 59.028 58.000 0.093 0.000 1.275 98 F CB -0.100 38.967 39.000 0.111 0.000 1.008 98 F HN -0.215 nan 8.300 nan 0.000 0.480 99 V N 0.865 120.808 119.914 0.048 0.000 2.343 99 V HA -0.308 3.811 4.120 -0.001 0.000 0.247 99 V C 2.204 178.275 176.094 -0.037 0.000 1.051 99 V CA 2.022 64.326 62.300 0.007 0.000 1.036 99 V CB -0.920 30.807 31.823 -0.159 0.000 0.654 99 V HN 0.360 nan 8.190 nan 0.000 0.451 100 N N 0.917 119.588 118.700 -0.050 0.000 2.120 100 N HA -0.119 4.620 4.740 -0.001 0.000 0.188 100 N C 1.888 177.360 175.510 -0.063 0.000 1.024 100 N CA 1.746 54.772 53.050 -0.040 0.000 0.852 100 N CB -0.493 37.980 38.487 -0.024 0.000 1.003 100 N HN 0.501 nan 8.380 nan 0.000 0.424 101 A N 0.522 123.276 122.820 -0.110 0.000 2.067 101 A HA -0.017 4.303 4.320 -0.001 0.000 0.219 101 A C 2.458 179.928 177.584 -0.191 0.000 1.158 101 A CA 0.861 52.819 52.037 -0.132 0.000 0.661 101 A CB -0.392 18.535 19.000 -0.121 0.000 0.801 101 A HN 0.110 nan 8.150 nan 0.000 0.452 102 V N -0.144 119.611 119.914 -0.266 0.000 2.346 102 V HA -0.126 3.994 4.120 -0.001 0.000 0.244 102 V C 2.495 178.550 176.094 -0.065 0.000 1.037 102 V CA 1.810 63.981 62.300 -0.215 0.000 1.029 102 V CB -0.514 31.169 31.823 -0.234 0.000 0.663 102 V HN 0.470 nan 8.190 nan 0.000 0.454 103 E N 0.664 120.871 120.200 0.011 0.000 2.110 103 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 103 E C 2.171 178.769 176.600 -0.002 0.000 0.988 103 E CA 1.098 57.519 56.400 0.034 0.000 0.804 103 E CB -0.244 29.489 29.700 0.054 0.000 0.745 103 E HN 0.558 nan 8.360 nan 0.000 0.458 104 R N 0.710 121.198 120.500 -0.020 0.000 2.334 104 R HA 0.095 4.434 4.340 -0.001 0.000 0.220 104 R C -0.151 176.133 176.300 -0.027 0.000 0.917 104 R CA -0.028 56.060 56.100 -0.020 0.000 1.073 104 R CB 0.017 30.306 30.300 -0.018 0.000 1.056 104 R HN 0.133 nan 8.270 nan 0.000 0.506 105 E N 1.373 121.549 120.200 -0.040 0.000 2.269 105 E HA -0.216 4.133 4.350 -0.001 0.000 0.223 105 E C -1.125 175.454 176.600 -0.036 0.000 1.244 105 E CA 0.594 56.967 56.400 -0.044 0.000 0.713 105 E CB -1.097 28.584 29.700 -0.033 0.000 1.178 105 E HN 0.526 nan 8.360 nan 0.000 0.370 106 E N 0.793 120.968 120.200 -0.041 0.000 1.865 106 E HA 0.170 4.520 4.350 -0.001 0.000 0.269 106 E C -0.020 176.570 176.600 -0.017 0.000 1.177 106 E CA -0.149 56.237 56.400 -0.024 0.000 0.932 106 E CB 1.221 30.909 29.700 -0.020 0.000 1.066 106 E HN 0.072 nan 8.360 nan 0.000 0.405 107 V N 3.221 123.130 119.914 -0.009 0.000 2.584 107 V HA 0.390 4.509 4.120 -0.001 0.000 0.319 107 V C 0.586 176.687 176.094 0.011 0.000 1.363 107 V CA 0.450 62.752 62.300 0.003 0.000 1.518 107 V CB -0.062 31.759 31.823 -0.003 0.000 1.514 107 V HN 0.758 nan 8.190 nan 0.000 0.553 108 G N 1.199 110.009 108.800 0.017 0.000 2.351 108 G HA2 0.201 4.160 3.960 -0.001 0.000 0.169 108 G HA3 0.201 4.160 3.960 -0.001 0.000 0.169 108 G C 1.094 176.012 174.900 0.030 0.000 1.484 108 G CA 0.712 45.824 45.100 0.020 0.000 0.715 108 G HN 0.686 nan 8.290 nan 0.000 1.084 109 A N 0.472 123.312 122.820 0.034 0.000 2.016 109 A HA 0.419 4.738 4.320 -0.001 0.000 0.217 109 A C 2.106 179.734 177.584 0.073 0.000 1.162 109 A CA 0.940 53.006 52.037 0.049 0.000 0.662 109 A CB -0.211 18.816 19.000 0.044 0.000 0.812 109 A HN 0.303 nan 8.150 nan 0.000 0.450 110 L N -1.511 119.759 121.223 0.078 0.000 2.463 110 L HA 0.080 4.419 4.340 -0.001 0.000 0.219 110 L C 2.217 179.132 176.870 0.076 0.000 1.088 110 L CA 0.207 55.111 54.840 0.106 0.000 0.849 110 L CB 0.222 42.363 42.059 0.136 0.000 1.012 110 L HN 0.237 nan 8.230 nan 0.000 0.468 111 V N 0.787 120.734 119.914 0.054 0.000 2.626 111 V HA -0.247 3.872 4.120 -0.001 0.000 0.252 111 V C 2.423 178.541 176.094 0.039 0.000 1.067 111 V CA 1.636 63.960 62.300 0.041 0.000 1.081 111 V CB -0.355 31.485 31.823 0.030 0.000 0.686 111 V HN 0.483 nan 8.190 nan 0.000 0.468 112 K N 0.123 120.549 120.400 0.043 0.000 2.057 112 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 112 K C 0.904 177.529 176.600 0.042 0.000 1.050 112 K CA 0.649 56.960 56.287 0.040 0.000 0.935 112 K CB -0.657 31.868 32.500 0.042 0.000 0.715 112 K HN 0.375 nan 8.250 nan 0.000 0.439 113 L N 4.151 125.405 121.223 0.052 0.000 2.578 113 L HA 0.010 4.349 4.340 -0.001 0.000 0.279 113 L C -1.959 174.936 176.870 0.041 0.000 1.227 113 L CA -1.321 53.550 54.840 0.052 0.000 0.900 113 L CB -0.313 41.784 42.059 0.064 0.000 1.144 113 L HN 0.100 nan 8.230 nan 0.000 0.496 114 P HA 0.116 nan 4.420 nan 0.000 0.271 114 P C 0.719 178.035 177.300 0.027 0.000 1.216 114 P CA 0.330 63.449 63.100 0.031 0.000 0.776 114 P CB 1.171 32.889 31.700 0.030 0.000 0.881 115 G N 1.917 110.730 108.800 0.022 0.000 2.175 115 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.244 115 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.244 115 G C 0.420 175.328 174.900 0.013 0.000 0.982 115 G CA 0.287 45.397 45.100 0.017 0.000 0.641 115 G HN 0.564 nan 8.290 nan 0.000 0.527 116 I N -0.608 119.973 120.570 0.017 0.000 3.393 116 I HA 0.574 4.744 4.170 -0.001 0.000 0.250 116 I C 1.537 177.662 176.117 0.014 0.000 1.122 116 I CA 1.792 63.101 61.300 0.015 0.000 1.484 116 I CB 0.865 38.878 38.000 0.022 0.000 1.468 116 I HN 1.312 nan 8.210 nan 0.000 0.461 117 G N 0.775 109.587 108.800 0.019 0.000 2.337 117 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.197 117 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.197 117 G C -0.212 174.698 174.900 0.017 0.000 1.238 117 G CA 0.115 45.224 45.100 0.016 0.000 1.119 117 G HN 0.249 nan 8.290 nan 0.000 0.514 118 K N 0.024 120.432 120.400 0.012 0.000 2.325 118 K HA 0.332 4.651 4.320 -0.001 0.000 0.203 118 K C 2.254 178.858 176.600 0.007 0.000 1.128 118 K CA 1.055 57.349 56.287 0.011 0.000 0.931 118 K CB -0.007 32.498 32.500 0.008 0.000 1.125 118 K HN 0.311 nan 8.250 nan 0.000 0.487 119 K N 0.677 121.079 120.400 0.003 0.000 2.097 119 K HA 0.003 4.322 4.320 -0.001 0.000 0.205 119 K C 1.750 178.349 176.600 -0.001 0.000 1.050 119 K CA 1.518 57.804 56.287 -0.001 0.000 0.938 119 K CB -0.208 32.290 32.500 -0.003 0.000 0.718 119 K HN 0.096 nan 8.250 nan 0.000 0.442 120 T N 1.421 115.976 114.554 0.002 0.000 2.904 120 T HA -0.036 4.313 4.350 -0.001 0.000 0.267 120 T C 2.046 176.753 174.700 0.011 0.000 1.059 120 T CA 1.063 63.164 62.100 0.002 0.000 1.137 120 T CB -0.124 68.744 68.868 -0.000 0.000 0.879 120 T HN 0.298 nan 8.240 nan 0.000 0.467 121 A N 1.990 124.822 122.820 0.020 0.000 1.865 121 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 121 A C 2.180 179.774 177.584 0.018 0.000 1.191 121 A CA 1.861 53.918 52.037 0.034 0.000 0.623 121 A CB -0.654 18.367 19.000 0.034 0.000 0.826 121 A HN 0.559 nan 8.150 nan 0.000 0.444 122 E N -0.559 119.644 120.200 0.004 0.000 2.058 122 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 122 E C 2.314 178.904 176.600 -0.017 0.000 0.997 122 E CA 1.588 57.983 56.400 -0.008 0.000 0.801 122 E CB -0.273 29.422 29.700 -0.009 0.000 0.746 122 E HN 0.786 nan 8.360 nan 0.000 0.450 123 R N 1.130 121.621 120.500 -0.014 0.000 2.092 123 R HA -0.093 4.246 4.340 -0.001 0.000 0.231 123 R C 2.311 178.593 176.300 -0.029 0.000 1.119 123 R CA 1.011 57.096 56.100 -0.024 0.000 0.970 123 R CB -0.614 29.672 30.300 -0.022 0.000 0.864 123 R HN 0.173 nan 8.270 nan 0.000 0.440 124 L N 0.900 122.117 121.223 -0.010 0.000 2.012 124 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 124 L C 2.571 179.427 176.870 -0.023 0.000 1.073 124 L CA 1.568 56.412 54.840 0.008 0.000 0.748 124 L CB -0.254 41.849 42.059 0.073 0.000 0.891 124 L HN 0.289 nan 8.230 nan 0.000 0.431 125 I N -1.242 119.306 120.570 -0.035 0.000 2.142 125 I HA -0.306 3.863 4.170 -0.001 0.000 0.240 125 I C 2.417 178.467 176.117 -0.113 0.000 1.078 125 I CA 1.234 62.481 61.300 -0.089 0.000 1.343 125 I CB -0.242 37.717 38.000 -0.070 0.000 1.046 125 I HN 0.040 nan 8.210 nan 0.000 0.405 126 V N 0.549 120.414 119.914 -0.081 0.000 2.252 126 V HA -0.344 3.776 4.120 -0.001 0.000 0.249 126 V C 2.366 178.392 176.094 -0.114 0.000 1.056 126 V CA 2.196 64.446 62.300 -0.083 0.000 1.022 126 V CB -0.763 31.025 31.823 -0.059 0.000 0.641 126 V HN 0.423 nan 8.190 nan 0.000 0.445 127 E N -0.718 119.416 120.200 -0.109 0.000 2.051 127 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 127 E C 2.321 178.793 176.600 -0.212 0.000 0.991 127 E CA 1.479 57.802 56.400 -0.128 0.000 0.799 127 E CB -0.161 29.482 29.700 -0.095 0.000 0.748 127 E HN 0.371 nan 8.360 nan 0.000 0.449 128 M N 0.506 119.941 119.600 -0.276 0.000 2.159 128 M HA -0.144 4.335 4.480 -0.001 0.000 0.263 128 M C 2.078 177.851 176.300 -0.879 0.000 1.063 128 M CA 1.370 56.325 55.300 -0.575 0.000 1.110 128 M CB -0.694 31.609 32.600 -0.496 0.000 1.374 128 M HN -0.003 nan 8.290 nan 0.000 0.411 129 K N 0.173 120.268 120.400 -0.509 0.000 2.103 129 K HA -0.221 4.099 4.320 -0.001 0.000 0.207 129 K C 1.579 178.068 176.600 -0.185 0.000 1.048 129 K CA 1.766 57.874 56.287 -0.298 0.000 0.930 129 K CB -0.151 32.268 32.500 -0.135 0.000 0.716 129 K HN 0.217 nan 8.250 nan 0.000 0.444 130 D N 0.069 120.363 120.400 -0.177 0.000 2.144 130 D HA -0.085 4.555 4.640 -0.001 0.000 0.200 130 D C 1.863 178.097 176.300 -0.109 0.000 0.978 130 D CA 1.039 54.973 54.000 -0.110 0.000 0.833 130 D CB 0.241 40.984 40.800 -0.096 0.000 0.961 130 D HN 0.082 nan 8.370 nan 0.000 0.470 131 R N -0.730 119.664 120.500 -0.176 0.000 2.148 131 R HA -0.053 4.287 4.340 -0.001 0.000 0.223 131 R C 1.832 178.118 176.300 -0.022 0.000 1.088 131 R CA 0.459 56.480 56.100 -0.131 0.000 0.985 131 R CB -0.204 29.997 30.300 -0.164 0.000 0.880 131 R HN 0.264 nan 8.270 nan 0.000 0.451 132 F N 1.728 121.621 119.950 -0.094 0.000 2.234 132 F HA -0.071 4.455 4.527 -0.002 0.000 0.299 132 F C 2.004 177.752 175.800 -0.087 0.000 1.087 132 F CA 0.711 58.657 58.000 -0.092 0.000 1.340 132 F CB -0.541 38.485 39.000 0.043 0.000 1.031 132 F HN -0.082 nan 8.300 nan 0.000 0.500 133 K N -0.217 120.252 120.400 0.115 0.000 2.034 133 K HA -0.170 4.149 4.320 -0.001 0.000 0.214 133 K C 2.182 178.777 176.600 -0.009 0.000 1.051 133 K CA 1.617 57.931 56.287 0.045 0.000 0.931 133 K CB -0.990 31.518 32.500 0.014 0.000 0.715 133 K HN 0.328 nan 8.250 nan 0.000 0.446 134 G N 0.641 109.409 108.800 -0.053 0.000 2.985 134 G HA2 0.065 4.024 3.960 -0.001 0.000 0.209 134 G HA3 0.065 4.024 3.960 -0.001 0.000 0.209 134 G C 0.028 174.800 174.900 -0.213 0.000 1.165 134 G CA -0.308 44.731 45.100 -0.101 0.000 0.776 134 G HN -0.041 nan 8.290 nan 0.000 0.541 135 L N 0.999 122.065 121.223 -0.262 0.000 2.326 135 L HA 0.371 4.711 4.340 -0.001 0.000 0.278 135 L C 1.404 178.020 176.870 -0.423 0.000 1.092 135 L CA -0.456 54.041 54.840 -0.571 0.000 0.810 135 L CB 0.659 42.290 42.059 -0.714 0.000 1.153 135 L HN 0.449 nan 8.230 nan 0.000 0.439 136 H N 2.630 121.617 119.070 -0.138 0.000 1.551 136 H HA -0.023 4.532 4.556 -0.002 0.000 0.099 136 H C 0.831 176.222 175.328 0.106 0.000 1.013 136 H CA 1.538 57.585 56.048 -0.001 0.000 1.883 136 H CB -0.786 28.990 29.762 0.023 0.000 2.247 136 H HN 0.804 nan 8.280 nan 0.000 0.965 137 G N -2.187 106.865 108.800 0.420 0.000 2.350 137 G HA2 0.311 4.271 3.960 -0.001 0.000 0.304 137 G HA3 0.311 4.271 3.960 -0.001 0.000 0.304 137 G C -1.063 173.919 174.900 0.137 0.000 1.421 137 G CA 0.255 45.516 45.100 0.268 0.000 0.934 137 G HN 0.677 nan 8.290 nan 0.000 0.632 138 D N -2.440 117.969 120.400 0.015 0.000 2.729 138 D HA -0.163 4.476 4.640 -0.001 0.000 0.188 138 D C 0.894 177.090 176.300 -0.175 0.000 0.917 138 D CA 2.316 56.279 54.000 -0.060 0.000 0.989 138 D CB -1.184 39.591 40.800 -0.042 0.000 1.034 138 D HN 1.372 nan 8.370 nan 0.000 0.463 139 L N -1.639 119.390 121.223 -0.323 0.000 3.174 139 L HA 0.415 4.754 4.340 -0.001 0.000 0.313 139 L C -0.320 176.131 176.870 -0.699 0.000 1.021 139 L CA -0.107 54.391 54.840 -0.571 0.000 1.269 139 L CB 0.203 41.762 42.059 -0.834 0.000 2.173 139 L HN -0.081 nan 8.230 nan 0.000 0.591 159 A N 3.339 126.169 122.820 0.016 0.000 1.903 159 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 159 A C 1.812 179.406 177.584 0.016 0.000 1.191 159 A CA 2.356 54.402 52.037 0.016 0.000 0.638 159 A CB -0.528 18.479 19.000 0.012 0.000 0.823 159 A HN 0.710 nan 8.150 nan 0.000 0.451 160 E N -1.123 119.086 120.200 0.014 0.000 2.106 160 E HA -0.253 4.096 4.350 -0.001 0.000 0.192 160 E C 2.151 178.760 176.600 0.016 0.000 0.984 160 E CA 1.456 57.863 56.400 0.011 0.000 0.806 160 E CB -0.143 29.561 29.700 0.007 0.000 0.750 160 E HN 0.656 nan 8.360 nan 0.000 0.458 161 Q N 0.547 120.360 119.800 0.022 0.000 2.187 161 Q HA -0.148 4.192 4.340 -0.001 0.000 0.199 161 Q C 1.838 177.862 176.000 0.041 0.000 0.957 161 Q CA 1.668 57.489 55.803 0.030 0.000 0.857 161 Q CB 0.031 28.791 28.738 0.036 0.000 0.929 161 Q HN 0.375 nan 8.270 nan 0.000 0.453 162 E N -0.587 119.637 120.200 0.039 0.000 2.051 162 E HA -0.212 4.138 4.350 -0.001 0.000 0.192 162 E C 1.738 178.362 176.600 0.040 0.000 0.991 162 E CA 1.333 57.757 56.400 0.041 0.000 0.799 162 E CB -0.284 29.434 29.700 0.031 0.000 0.748 162 E HN 0.419 nan 8.360 nan 0.000 0.449 163 A N 0.343 123.182 122.820 0.032 0.000 1.940 163 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 163 A C 2.413 180.018 177.584 0.036 0.000 1.176 163 A CA 1.568 53.624 52.037 0.031 0.000 0.631 163 A CB -0.634 18.378 19.000 0.020 0.000 0.814 163 A HN 0.247 nan 8.150 nan 0.000 0.446 164 V N -0.271 119.661 119.914 0.030 0.000 2.358 164 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 164 V C 3.055 179.180 176.094 0.050 0.000 1.047 164 V CA 1.776 64.094 62.300 0.030 0.000 1.035 164 V CB -1.274 30.559 31.823 0.016 0.000 0.658 164 V HN 0.617 nan 8.190 nan 0.000 0.452 165 A N 0.297 123.149 122.820 0.054 0.000 1.892 165 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 165 A C 2.464 180.089 177.584 0.069 0.000 1.188 165 A CA 2.474 54.551 52.037 0.067 0.000 0.631 165 A CB -0.974 18.078 19.000 0.086 0.000 0.822 165 A HN 0.593 nan 8.150 nan 0.000 0.447 166 A N -0.801 122.058 122.820 0.064 0.000 1.892 166 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 166 A C 2.008 179.644 177.584 0.086 0.000 1.188 166 A CA 1.917 53.993 52.037 0.065 0.000 0.631 166 A CB -0.595 18.439 19.000 0.057 0.000 0.822 166 A HN 0.419 nan 8.150 nan 0.000 0.447 167 L N -0.594 120.699 121.223 0.117 0.000 2.141 167 L HA -0.090 4.250 4.340 -0.001 0.000 0.209 167 L C 2.549 179.547 176.870 0.214 0.000 1.094 167 L CA 1.189 56.162 54.840 0.220 0.000 0.763 167 L CB -0.851 41.337 42.059 0.214 0.000 0.908 167 L HN 0.212 nan 8.230 nan 0.000 0.437 168 V N -0.564 119.428 119.914 0.130 0.000 2.453 168 V HA -0.215 3.904 4.120 -0.001 0.000 0.247 168 V C 2.657 178.785 176.094 0.056 0.000 1.048 168 V CA 1.347 63.705 62.300 0.096 0.000 1.049 168 V CB -0.851 31.009 31.823 0.062 0.000 0.672 168 V HN 0.470 nan 8.190 nan 0.000 0.457 169 A N -0.274 122.577 122.820 0.052 0.000 1.940 169 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 169 A C 2.026 179.613 177.584 0.005 0.000 1.176 169 A CA 1.610 53.666 52.037 0.032 0.000 0.631 169 A CB -0.493 18.531 19.000 0.040 0.000 0.814 169 A HN 0.416 nan 8.150 nan 0.000 0.446 170 L N -1.717 119.505 121.223 -0.003 0.000 2.275 170 L HA 0.109 4.448 4.340 -0.001 0.000 0.215 170 L C 1.932 178.710 176.870 -0.153 0.000 1.119 170 L CA 1.685 56.484 54.840 -0.069 0.000 0.790 170 L CB -0.774 41.243 42.059 -0.069 0.000 0.919 170 L HN 0.677 nan 8.230 nan 0.000 0.443 171 G N -4.049 104.671 108.800 -0.133 0.000 2.273 171 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.162 171 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.162 171 G C 0.016 174.834 174.900 -0.137 0.000 1.006 171 G CA -0.543 44.469 45.100 -0.146 0.000 0.704 171 G HN 0.107 nan 8.290 nan 0.000 0.487 172 Y N 1.208 121.510 120.300 0.003 0.000 2.379 172 Y HA 0.538 5.089 4.550 0.001 0.000 0.337 172 Y C 1.175 177.074 175.900 -0.002 0.000 1.238 172 Y CA -0.012 58.088 58.100 0.000 0.000 1.405 172 Y CB 0.578 39.039 38.460 0.001 0.000 1.310 172 Y HN 0.015 nan 8.280 nan 0.000 0.569 173 K N 3.345 123.856 120.400 0.185 0.000 2.185 173 K HA 0.142 4.461 4.320 -0.001 0.000 0.271 173 K C -1.727 174.915 176.600 0.071 0.000 1.013 173 K CA -1.544 54.796 56.287 0.089 0.000 0.943 173 K CB 0.782 33.317 32.500 0.059 0.000 0.998 173 K HN 0.281 nan 8.250 nan 0.000 0.468 174 P HA -0.308 nan 4.420 nan 0.000 0.217 174 P C 1.055 178.359 177.300 0.007 0.000 1.158 174 P CA 1.417 64.529 63.100 0.020 0.000 0.887 174 P CB 0.143 31.844 31.700 0.000 0.000 0.792 175 Q N 1.127 120.929 119.800 0.003 0.000 2.084 175 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 175 Q C 1.889 177.878 176.000 -0.018 0.000 0.978 175 Q CA 2.247 58.046 55.803 -0.007 0.000 0.844 175 Q CB -1.407 27.328 28.738 -0.006 0.000 0.898 175 Q HN 0.493 nan 8.270 nan 0.000 0.426 176 E N 0.564 120.755 120.200 -0.013 0.000 2.150 176 E HA -0.044 4.305 4.350 -0.001 0.000 0.193 176 E C 1.940 178.473 176.600 -0.113 0.000 0.985 176 E CA 1.041 57.412 56.400 -0.049 0.000 0.814 176 E CB -0.287 29.401 29.700 -0.020 0.000 0.752 176 E HN 0.382 nan 8.360 nan 0.000 0.466 177 A N 1.539 124.316 122.820 -0.072 0.000 1.969 177 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 177 A C 2.348 179.889 177.584 -0.071 0.000 1.169 177 A CA 1.445 53.427 52.037 -0.092 0.000 0.635 177 A CB -0.405 18.607 19.000 0.020 0.000 0.810 177 A HN 0.275 nan 8.150 nan 0.000 0.445 178 S N -0.512 115.162 115.700 -0.043 0.000 2.406 178 S HA -0.091 4.378 4.470 -0.001 0.000 0.228 178 S C 1.987 176.560 174.600 -0.045 0.000 1.020 178 S CA 1.190 59.370 58.200 -0.034 0.000 0.965 178 S CB -0.213 62.974 63.200 -0.021 0.000 0.798 178 S HN 0.599 nan 8.310 nan 0.000 0.488 179 R N 0.879 121.344 120.500 -0.059 0.000 2.066 179 R HA 0.118 4.457 4.340 -0.001 0.000 0.232 179 R C 2.419 178.674 176.300 -0.076 0.000 1.131 179 R CA 1.376 57.440 56.100 -0.061 0.000 0.955 179 R CB -0.292 29.969 30.300 -0.065 0.000 0.851 179 R HN 0.343 nan 8.270 nan 0.000 0.432 180 M N -0.132 119.398 119.600 -0.117 0.000 2.117 180 M HA -0.111 4.368 4.480 -0.001 0.000 0.262 180 M C 0.407 176.658 176.300 -0.081 0.000 1.065 180 M CA 1.092 56.314 55.300 -0.130 0.000 1.114 180 M CB 0.391 32.855 32.600 -0.226 0.000 1.361 180 M HN -0.089 nan 8.290 nan 0.000 0.408 181 V N 0.002 119.877 119.914 -0.065 0.000 2.056 181 V HA 0.117 4.236 4.120 -0.001 0.000 0.267 181 V C 0.435 176.512 176.094 -0.029 0.000 1.535 181 V CA 0.137 62.415 62.300 -0.037 0.000 1.475 181 V CB -0.161 31.647 31.823 -0.024 0.000 1.441 181 V HN 0.340 nan 8.190 nan 0.000 0.500 182 S N 0.633 116.315 115.700 -0.030 0.000 3.352 182 S HA 0.035 4.504 4.470 -0.001 0.000 0.242 182 S C 1.783 176.370 174.600 -0.021 0.000 1.075 182 S CA 0.016 58.202 58.200 -0.023 0.000 1.026 182 S CB 0.012 63.197 63.200 -0.025 0.000 1.009 182 S HN 0.601 nan 8.310 nan 0.000 0.429 183 K N 1.084 121.468 120.400 -0.027 0.000 2.063 183 K HA 0.053 4.372 4.320 -0.001 0.000 0.208 183 K C 1.406 177.995 176.600 -0.018 0.000 1.048 183 K CA 1.629 57.902 56.287 -0.023 0.000 0.928 183 K CB -0.131 32.352 32.500 -0.030 0.000 0.713 183 K HN 0.449 nan 8.250 nan 0.000 0.442 184 I N 0.486 121.044 120.570 -0.019 0.000 4.082 184 I HA 0.156 4.325 4.170 -0.001 0.000 0.337 184 I C -0.308 175.803 176.117 -0.010 0.000 1.352 184 I CA -0.169 61.123 61.300 -0.013 0.000 1.097 184 I CB 0.579 38.571 38.000 -0.013 0.000 1.048 184 I HN 0.055 nan 8.210 nan 0.000 0.393 185 A N 2.499 125.312 122.820 -0.011 0.000 2.507 185 A HA 0.018 4.337 4.320 -0.001 0.000 0.281 185 A C 0.582 178.163 177.584 -0.005 0.000 1.154 185 A CA 0.293 52.325 52.037 -0.008 0.000 0.828 185 A CB -0.483 18.512 19.000 -0.009 0.000 1.069 185 A HN 0.421 nan 8.150 nan 0.000 0.522 186 R N 4.592 125.091 120.500 -0.003 0.000 2.287 186 R HA 0.357 4.696 4.340 -0.001 0.000 0.316 186 R C -2.832 173.469 176.300 0.001 0.000 1.050 186 R CA -1.793 54.306 56.100 -0.001 0.000 0.983 186 R CB 0.641 30.940 30.300 -0.001 0.000 1.140 186 R HN 0.369 nan 8.270 nan 0.000 0.528 187 P HA -0.052 nan 4.420 nan 0.000 0.263 187 P C -0.616 176.686 177.300 0.002 0.000 1.175 187 P CA 0.740 63.841 63.100 0.002 0.000 0.761 187 P CB 0.351 32.052 31.700 0.001 0.000 0.794 188 D N 0.240 120.642 120.400 0.004 0.000 2.846 188 D HA -0.068 4.572 4.640 -0.001 0.000 0.231 188 D C -1.140 175.163 176.300 0.004 0.000 1.102 188 D CA 1.283 55.285 54.000 0.004 0.000 0.744 188 D CB -1.478 39.324 40.800 0.003 0.000 1.092 188 D HN 0.536 nan 8.370 nan 0.000 0.437 189 A N 0.186 123.009 122.820 0.005 0.000 2.488 189 A HA 0.640 4.960 4.320 -0.001 0.000 0.295 189 A C 0.396 177.984 177.584 0.007 0.000 1.045 189 A CA -0.003 52.038 52.037 0.006 0.000 0.703 189 A CB 1.346 20.349 19.000 0.005 0.000 1.271 189 A HN 0.845 nan 8.150 nan 0.000 0.400 190 S N 1.845 117.550 115.700 0.008 0.000 2.553 190 S HA 0.082 4.551 4.470 -0.001 0.000 0.293 190 S C 1.409 176.016 174.600 0.012 0.000 1.296 190 S CA 0.536 58.742 58.200 0.010 0.000 1.046 190 S CB 0.416 63.622 63.200 0.011 0.000 0.810 190 S HN 2.014 nan 8.310 nan 0.000 0.505 191 S N 1.731 117.440 115.700 0.014 0.000 2.402 191 S HA -0.131 4.338 4.470 -0.001 0.000 0.229 191 S C 1.495 176.106 174.600 0.019 0.000 1.021 191 S CA 1.048 59.258 58.200 0.017 0.000 0.974 191 S CB -0.668 62.544 63.200 0.020 0.000 0.800 191 S HN 0.857 nan 8.310 nan 0.000 0.484 192 E N 1.108 121.319 120.200 0.018 0.000 2.047 192 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 192 E C 2.463 179.073 176.600 0.018 0.000 0.987 192 E CA 1.665 58.077 56.400 0.019 0.000 0.799 192 E CB -0.307 29.404 29.700 0.018 0.000 0.752 192 E HN 0.894 nan 8.360 nan 0.000 0.449 193 T N -0.444 114.119 114.554 0.014 0.000 2.821 193 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 193 T C 1.974 176.681 174.700 0.011 0.000 1.046 193 T CA 0.683 62.790 62.100 0.012 0.000 1.139 193 T CB -0.376 68.498 68.868 0.009 0.000 0.871 193 T HN 0.021 nan 8.240 nan 0.000 0.454 194 L N 0.223 121.453 121.223 0.011 0.000 2.042 194 L HA 0.024 4.363 4.340 -0.001 0.000 0.210 194 L C 2.707 179.583 176.870 0.011 0.000 1.076 194 L CA 1.476 56.321 54.840 0.008 0.000 0.749 194 L CB -0.470 41.593 42.059 0.008 0.000 0.893 194 L HN 0.274 nan 8.230 nan 0.000 0.432 195 I N -1.209 119.373 120.570 0.020 0.000 2.252 195 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 195 I C 2.761 178.897 176.117 0.031 0.000 1.102 195 I CA 1.083 62.401 61.300 0.031 0.000 1.385 195 I CB -0.319 37.705 38.000 0.039 0.000 1.064 195 I HN 0.175 nan 8.210 nan 0.000 0.414 196 R N 0.810 121.325 120.500 0.025 0.000 2.073 196 R HA -0.168 4.171 4.340 -0.001 0.000 0.234 196 R C 2.265 178.576 176.300 0.019 0.000 1.134 196 R CA 1.449 57.563 56.100 0.023 0.000 0.952 196 R CB -0.029 30.282 30.300 0.019 0.000 0.850 196 R HN 0.276 nan 8.270 nan 0.000 0.433 197 E N 0.230 120.437 120.200 0.012 0.000 2.077 197 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 197 E C 1.870 178.470 176.600 0.000 0.000 0.989 197 E CA 1.314 57.717 56.400 0.005 0.000 0.800 197 E CB -0.267 29.434 29.700 0.002 0.000 0.746 197 E HN 0.436 nan 8.360 nan 0.000 0.452 198 A N 0.978 123.795 122.820 -0.004 0.000 1.969 198 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 198 A C 2.157 179.731 177.584 -0.016 0.000 1.169 198 A CA 0.898 52.921 52.037 -0.023 0.000 0.635 198 A CB -0.307 18.673 19.000 -0.034 0.000 0.810 198 A HN 0.143 nan 8.150 nan 0.000 0.445 199 L N -0.626 120.611 121.223 0.023 0.000 2.179 199 L HA 0.084 4.423 4.340 -0.001 0.000 0.208 199 L C 2.348 179.245 176.870 0.046 0.000 1.096 199 L CA 1.660 56.537 54.840 0.062 0.000 0.779 199 L CB -0.871 41.240 42.059 0.087 0.000 0.922 199 L HN 0.489 nan 8.230 nan 0.000 0.443 200 R N -0.194 120.322 120.500 0.027 0.000 2.075 200 R HA -0.017 4.322 4.340 -0.001 0.000 0.232 200 R C 1.194 177.502 176.300 0.014 0.000 1.126 200 R CA 1.182 57.294 56.100 0.021 0.000 0.963 200 R CB -0.138 30.171 30.300 0.015 0.000 0.858 200 R HN 0.299 nan 8.270 nan 0.000 0.435 201 A N -0.860 121.963 122.820 0.004 0.000 3.197 201 A HA 0.532 4.851 4.320 -0.001 0.000 0.263 201 A C 0.385 177.963 177.584 -0.011 0.000 1.524 201 A CA 0.374 52.409 52.037 -0.004 0.000 1.176 201 A CB 0.137 19.130 19.000 -0.011 0.000 1.096 201 A HN 0.458 nan 8.150 nan 0.000 0.655 202 A N -0.575 122.249 122.820 0.005 0.000 2.691 202 A HA 0.490 4.809 4.320 -0.001 0.000 0.185 202 A C 0.088 177.699 177.584 0.046 0.000 1.435 202 A CA 0.042 52.085 52.037 0.010 0.000 1.075 202 A CB 0.169 19.159 19.000 -0.018 0.000 1.297 202 A HN 0.413 nan 8.150 nan 0.000 0.502 203 L N 0.000 121.249 121.223 0.043 0.000 2.949 203 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 203 L CA 0.000 54.867 54.840 0.044 0.000 0.813 203 L CB 0.000 42.090 42.059 0.052 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502