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 2z02_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIKLEEILK KQPLYSGKAK SIYEIDDDKV LIEFRDDITA GNGAKHDVKQ DATA SEQUENCE GKGYLNALIS SKLFEALEEN GVKTHYIKYI EPRYMIAKKV EIIPIEVIVR DATA SEQUENCE NIAAGSLCRR YPFEEGKELP FPIVQFDYKN DEYGDPMLNE DIAVALGLAT DATA SEQUENCE REELNKIKEI ALKVNEVLKK LFDEKGIILV DFKIEIGKDR EGNLLVADEI DATA SEQUENCE SPDTMRLWDK ETRDVLDKDV FRKDLGDVIA KYRIVAERLG LL 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 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 E N 1.925 122.101 120.200 -0.040 0.000 3.001 2 E HA 0.378 4.727 4.350 -0.003 0.000 0.211 2 E C 0.161 176.734 176.600 -0.045 0.000 1.026 2 E CA 0.084 56.460 56.400 -0.040 0.000 1.614 2 E CB 0.708 30.383 29.700 -0.042 0.000 1.672 2 E HN 0.699 nan 8.360 nan 0.000 0.869 3 I N -1.026 119.511 120.570 -0.055 0.000 2.689 3 I HA 0.585 4.754 4.170 -0.003 0.000 0.299 3 I C -0.814 175.257 176.117 -0.076 0.000 1.059 3 I CA -1.292 59.971 61.300 -0.063 0.000 1.055 3 I CB 2.736 40.695 38.000 -0.069 0.000 1.243 3 I HN -0.170 nan 8.210 nan 0.000 0.425 4 K N 4.670 125.024 120.400 -0.077 0.000 2.518 4 K HA 0.172 4.490 4.320 -0.003 0.000 0.244 4 K C 0.751 177.276 176.600 -0.126 0.000 1.232 4 K CA -0.443 55.792 56.287 -0.087 0.000 1.189 4 K CB 0.533 32.993 32.500 -0.067 0.000 1.737 4 K HN 0.605 nan 8.250 nan 0.000 0.333 5 L N 1.384 122.509 121.223 -0.162 0.000 1.987 5 L HA -0.338 4.001 4.340 -0.003 0.000 0.230 5 L C 2.025 178.733 176.870 -0.271 0.000 1.089 5 L CA 2.121 56.807 54.840 -0.257 0.000 0.802 5 L CB -0.314 41.565 42.059 -0.301 0.000 0.905 5 L HN 0.412 nan 8.230 nan 0.000 0.441 6 E N -0.579 119.495 120.200 -0.210 0.000 2.171 6 E HA -0.211 4.137 4.350 -0.003 0.000 0.197 6 E C 2.085 178.600 176.600 -0.142 0.000 0.997 6 E CA 1.400 57.698 56.400 -0.170 0.000 0.810 6 E CB -0.131 29.501 29.700 -0.113 0.000 0.738 6 E HN 0.586 nan 8.360 nan 0.000 0.467 7 E N -0.501 119.625 120.200 -0.123 0.000 2.170 7 E HA -0.018 4.331 4.350 -0.003 0.000 0.191 7 E C 2.253 178.792 176.600 -0.100 0.000 0.981 7 E CA 0.426 56.772 56.400 -0.090 0.000 0.830 7 E CB -0.114 29.546 29.700 -0.066 0.000 0.775 7 E HN 0.397 nan 8.360 nan 0.000 0.470 8 I N 0.896 121.382 120.570 -0.141 0.000 2.315 8 I HA -0.204 3.965 4.170 -0.003 0.000 0.248 8 I C 2.244 178.209 176.117 -0.254 0.000 1.117 8 I CA 0.711 61.924 61.300 -0.145 0.000 1.404 8 I CB -0.191 37.715 38.000 -0.156 0.000 1.071 8 I HN 0.029 nan 8.210 nan 0.000 0.419 9 L N 0.520 121.514 121.223 -0.382 0.000 2.275 9 L HA -0.165 4.173 4.340 -0.003 0.000 0.215 9 L C 2.183 178.940 176.870 -0.188 0.000 1.119 9 L CA 1.158 55.684 54.840 -0.524 0.000 0.790 9 L CB -0.472 41.339 42.059 -0.414 0.000 0.919 9 L HN 0.198 nan 8.230 nan 0.000 0.443 10 K N 0.148 120.491 120.400 -0.095 0.000 2.439 10 K HA -0.029 4.289 4.320 -0.003 0.000 0.197 10 K C 0.477 177.106 176.600 0.047 0.000 1.041 10 K CA 0.479 56.759 56.287 -0.012 0.000 0.970 10 K CB 0.102 32.589 32.500 -0.021 0.000 0.773 10 K HN 0.313 nan 8.250 nan 0.000 0.479 11 K N 0.832 121.281 120.400 0.082 0.000 2.102 11 K HA 0.134 4.453 4.320 -0.003 0.000 0.244 11 K C 0.143 176.878 176.600 0.224 0.000 1.021 11 K CA -0.563 55.807 56.287 0.139 0.000 0.913 11 K CB 0.572 33.159 32.500 0.146 0.000 1.062 11 K HN -0.184 nan 8.250 nan 0.000 0.485 12 Q N 1.786 121.667 119.800 0.136 0.000 2.294 12 Q HA 0.224 4.562 4.340 -0.003 0.000 0.257 12 Q C -2.293 173.710 176.000 0.005 0.000 0.955 12 Q CA -1.946 53.902 55.803 0.075 0.000 0.936 12 Q CB 0.816 29.573 28.738 0.031 0.000 1.188 12 Q HN 0.306 nan 8.270 nan 0.000 0.420 13 P HA -0.035 nan 4.420 nan 0.000 0.264 13 P C 0.701 177.898 177.300 -0.172 0.000 1.183 13 P CA 0.201 63.035 63.100 -0.442 0.000 0.763 13 P CB 0.608 31.943 31.700 -0.609 0.000 0.807 14 L N 1.480 122.643 121.223 -0.099 0.000 2.131 14 L HA -0.070 4.268 4.340 -0.003 0.000 0.210 14 L C 0.644 177.559 176.870 0.075 0.000 1.092 14 L CA 1.397 56.242 54.840 0.008 0.000 0.759 14 L CB -0.328 41.755 42.059 0.039 0.000 0.903 14 L HN 0.452 nan 8.230 nan 0.000 0.435 15 Y N -1.467 118.760 120.300 -0.122 0.000 2.521 15 Y HA 0.390 4.939 4.550 -0.002 0.000 0.332 15 Y C -0.960 174.862 175.900 -0.130 0.000 1.121 15 Y CA -1.141 56.901 58.100 -0.097 0.000 1.037 15 Y CB 1.893 40.316 38.460 -0.061 0.000 1.330 15 Y HN -0.306 nan 8.280 nan 0.000 0.452 16 S N 3.721 118.909 115.700 -0.853 0.000 2.789 16 S HA 0.709 5.177 4.470 -0.003 0.000 0.286 16 S C -0.260 173.916 174.600 -0.708 0.000 1.153 16 S CA 0.133 57.998 58.200 -0.558 0.000 1.084 16 S CB 0.210 63.203 63.200 -0.345 0.000 1.036 16 S HN 1.167 nan 8.310 nan 0.000 0.484 17 G N 2.566 111.145 108.800 -0.368 0.000 2.641 17 G HA2 0.350 4.309 3.960 -0.003 0.000 0.239 17 G HA3 0.350 4.309 3.960 -0.003 0.000 0.239 17 G C 0.404 175.268 174.900 -0.060 0.000 1.402 17 G CA -0.555 44.463 45.100 -0.137 0.000 1.046 17 G HN 0.689 nan 8.290 nan 0.000 0.565 18 K N -0.541 119.868 120.400 0.015 0.000 2.366 18 K HA 0.173 4.491 4.320 -0.003 0.000 0.198 18 K C 1.656 178.288 176.600 0.053 0.000 1.044 18 K CA 0.949 57.259 56.287 0.038 0.000 0.973 18 K CB 0.298 32.838 32.500 0.066 0.000 0.767 18 K HN 0.325 nan 8.250 nan 0.000 0.475 19 A N 0.470 123.307 122.820 0.029 0.000 2.141 19 A HA 0.175 4.493 4.320 -0.003 0.000 0.196 19 A C -0.006 177.567 177.584 -0.018 0.000 1.502 19 A CA -0.102 51.946 52.037 0.017 0.000 1.075 19 A CB 0.668 19.676 19.000 0.013 0.000 1.217 19 A HN -0.016 nan 8.150 nan 0.000 0.477 20 K N -0.139 120.235 120.400 -0.043 0.000 2.482 20 K HA 0.685 5.003 4.320 -0.003 0.000 0.257 20 K C -1.348 175.242 176.600 -0.018 0.000 0.969 20 K CA -0.528 55.719 56.287 -0.066 0.000 0.842 20 K CB 2.198 34.560 32.500 -0.230 0.000 1.359 20 K HN 0.068 nan 8.250 nan 0.000 0.441 21 S N 1.652 117.365 115.700 0.021 0.000 2.473 21 S HA 0.475 4.943 4.470 -0.003 0.000 0.307 21 S C -0.484 174.083 174.600 -0.055 0.000 1.094 21 S CA -0.799 57.356 58.200 -0.075 0.000 1.070 21 S CB 0.648 63.784 63.200 -0.106 0.000 1.019 21 S HN 0.328 nan 8.310 nan 0.000 0.480 22 I N 3.803 124.302 120.570 -0.119 0.000 2.312 22 I HA 0.347 4.515 4.170 -0.003 0.000 0.290 22 I C -0.867 175.158 176.117 -0.153 0.000 1.008 22 I CA -0.511 60.784 61.300 -0.009 0.000 1.226 22 I CB 0.063 38.114 38.000 0.085 0.000 1.371 22 I HN 0.596 nan 8.210 nan 0.000 0.468 23 Y N 3.428 123.780 120.300 0.086 0.000 2.446 23 Y HA 0.361 4.909 4.550 -0.003 0.000 0.338 23 Y C 0.717 176.644 175.900 0.045 0.000 1.055 23 Y CA -0.789 57.346 58.100 0.059 0.000 1.101 23 Y CB 1.531 40.020 38.460 0.048 0.000 1.221 23 Y HN 0.514 nan 8.280 nan 0.000 0.460 24 E N 2.421 122.729 120.200 0.180 0.000 2.313 24 E HA 0.292 4.640 4.350 -0.003 0.000 0.276 24 E C -0.307 176.346 176.600 0.088 0.000 1.031 24 E CA 0.052 56.516 56.400 0.106 0.000 0.857 24 E CB 0.667 30.410 29.700 0.072 0.000 1.040 24 E HN 0.764 nan 8.360 nan 0.000 0.408 25 I N 2.406 123.009 120.570 0.055 0.000 3.132 25 I HA 0.105 4.274 4.170 -0.003 0.000 0.255 25 I C 0.398 176.524 176.117 0.016 0.000 1.118 25 I CA 0.116 61.431 61.300 0.026 0.000 1.463 25 I CB 0.181 38.188 38.000 0.011 0.000 1.356 25 I HN 0.646 nan 8.210 nan 0.000 0.463 26 D N -1.597 118.812 120.400 0.015 0.000 3.236 26 D HA 0.064 4.702 4.640 -0.003 0.000 0.325 26 D C 0.187 176.494 176.300 0.012 0.000 1.352 26 D CA -0.441 53.564 54.000 0.009 0.000 0.979 26 D CB 0.038 40.839 40.800 0.000 0.000 1.410 26 D HN -0.210 nan 8.370 nan 0.000 0.588 27 D N -0.506 119.898 120.400 0.007 0.000 2.144 27 D HA -0.096 4.543 4.640 -0.003 0.000 0.199 27 D C 0.505 176.809 176.300 0.007 0.000 0.984 27 D CA 1.598 55.602 54.000 0.008 0.000 0.834 27 D CB 0.112 40.915 40.800 0.004 0.000 0.955 27 D HN 0.623 nan 8.370 nan 0.000 0.465 28 D N -0.577 119.825 120.400 0.004 0.000 2.513 28 D HA 0.101 4.740 4.640 -0.003 0.000 0.222 28 D C 0.056 176.356 176.300 0.001 0.000 1.210 28 D CA -0.116 53.886 54.000 0.003 0.000 0.825 28 D CB 0.748 41.547 40.800 -0.001 0.000 1.037 28 D HN 0.034 nan 8.370 nan 0.000 0.506 29 K N 0.535 120.937 120.400 0.003 0.000 2.502 29 K HA 0.527 4.845 4.320 -0.003 0.000 0.257 29 K C -0.800 175.811 176.600 0.018 0.000 0.938 29 K CA -0.957 55.329 56.287 -0.002 0.000 0.819 29 K CB 3.363 35.851 32.500 -0.019 0.000 1.333 29 K HN -0.027 nan 8.250 nan 0.000 0.434 30 V N -0.860 119.069 119.914 0.024 0.000 3.001 30 V HA 0.643 4.762 4.120 -0.003 0.000 0.314 30 V C -1.250 174.892 176.094 0.082 0.000 1.099 30 V CA -1.184 61.155 62.300 0.064 0.000 0.989 30 V CB 1.751 33.623 31.823 0.082 0.000 1.040 30 V HN 0.638 nan 8.190 nan 0.000 0.434 31 L N 2.982 124.294 121.223 0.148 0.000 2.282 31 L HA 0.686 5.025 4.340 -0.003 0.000 0.288 31 L C -0.611 176.439 176.870 0.299 0.000 1.033 31 L CA -0.176 54.776 54.840 0.186 0.000 0.807 31 L CB 0.809 42.953 42.059 0.143 0.000 1.209 31 L HN 0.673 nan 8.230 nan 0.000 0.423 32 I N 4.864 125.623 120.570 0.315 0.000 2.362 32 I HA 0.350 4.519 4.170 -0.003 0.000 0.289 32 I C -0.226 176.183 176.117 0.486 0.000 0.994 32 I CA -0.461 61.046 61.300 0.345 0.000 1.158 32 I CB 1.585 39.764 38.000 0.298 0.000 1.315 32 I HN 0.642 nan 8.210 nan 0.000 0.451 33 E N 7.309 127.785 120.200 0.459 0.000 2.109 33 E HA 0.318 4.666 4.350 -0.003 0.000 0.278 33 E C -1.366 175.414 176.600 0.300 0.000 0.954 33 E CA -0.605 56.084 56.400 0.482 0.000 0.779 33 E CB 0.840 30.898 29.700 0.596 0.000 1.093 33 E HN 0.399 nan 8.360 nan 0.000 0.401 34 F N 4.705 124.713 119.950 0.097 0.000 2.413 34 F HA 0.284 4.810 4.527 -0.003 0.000 0.359 34 F C 1.149 176.975 175.800 0.043 0.000 1.122 34 F CA -0.606 57.441 58.000 0.080 0.000 1.160 34 F CB 0.681 39.724 39.000 0.072 0.000 1.146 34 F HN 0.301 nan 8.300 nan 0.000 0.514 35 R N 1.567 122.164 120.500 0.162 0.000 2.574 35 R HA 0.131 4.470 4.340 -0.003 0.000 0.266 35 R C 0.081 176.443 176.300 0.103 0.000 1.157 35 R CA -0.747 55.425 56.100 0.120 0.000 1.187 35 R CB 0.473 30.830 30.300 0.094 0.000 1.179 35 R HN 0.473 nan 8.270 nan 0.000 0.600 36 D N 0.301 120.740 120.400 0.066 0.000 2.328 36 D HA 0.039 4.677 4.640 -0.003 0.000 0.221 36 D C -0.455 175.823 176.300 -0.037 0.000 1.072 36 D CA 0.664 54.679 54.000 0.024 0.000 0.850 36 D CB 0.035 40.844 40.800 0.015 0.000 0.922 36 D HN 0.280 nan 8.370 nan 0.000 0.516 37 D N 0.777 121.174 120.400 -0.005 0.000 2.382 37 D HA 0.175 4.813 4.640 -0.003 0.000 0.245 37 D C 0.150 176.377 176.300 -0.123 0.000 1.120 37 D CA 0.255 54.227 54.000 -0.047 0.000 0.890 37 D CB 1.934 42.800 40.800 0.109 0.000 1.201 37 D HN 0.082 nan 8.370 nan 0.000 0.433 38 I N 1.020 121.410 120.570 -0.301 0.000 2.534 38 I HA 0.200 4.368 4.170 -0.003 0.000 0.288 38 I C -0.517 175.440 176.117 -0.267 0.000 1.077 38 I CA -0.210 60.871 61.300 -0.365 0.000 1.051 38 I CB 1.878 39.437 38.000 -0.736 0.000 1.234 38 I HN 0.362 nan 8.210 nan 0.000 0.425 39 T N 3.504 118.073 114.554 0.025 0.000 2.907 39 T HA 0.972 5.320 4.350 -0.003 0.000 0.290 39 T C -0.694 174.229 174.700 0.371 0.000 1.066 39 T CA -0.638 61.622 62.100 0.266 0.000 1.012 39 T CB 2.118 71.111 68.868 0.208 0.000 1.184 39 T HN 0.894 nan 8.240 nan 0.000 0.522 40 A N -0.708 122.312 122.820 0.334 0.000 2.612 40 A HA 0.821 5.140 4.320 -0.003 0.000 0.293 40 A C 0.662 178.315 177.584 0.115 0.000 1.075 40 A CA -0.230 51.935 52.037 0.214 0.000 0.680 40 A CB 0.538 19.636 19.000 0.162 0.000 1.279 40 A HN 2.460 nan 8.150 nan 0.000 0.411 41 G N 0.803 109.647 108.800 0.074 0.000 2.283 41 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.280 41 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.280 41 G C 0.184 175.115 174.900 0.052 0.000 1.029 41 G CA 0.982 46.110 45.100 0.047 0.000 0.840 41 G HN 2.155 nan 8.290 nan 0.000 0.505 42 N N -2.701 116.038 118.700 0.065 0.000 2.746 42 N HA -0.042 4.697 4.740 -0.003 0.000 0.250 42 N C 1.587 177.132 175.510 0.059 0.000 1.055 42 N CA 1.243 54.327 53.050 0.056 0.000 0.699 42 N CB -1.095 37.415 38.487 0.038 0.000 0.919 42 N HN 2.031 nan 8.380 nan 0.000 0.548 43 G N -0.757 108.094 108.800 0.086 0.000 2.320 43 G HA2 -0.391 3.568 3.960 -0.003 0.000 0.242 43 G HA3 -0.391 3.568 3.960 -0.003 0.000 0.242 43 G C 1.229 176.182 174.900 0.088 0.000 1.033 43 G CA 0.843 45.995 45.100 0.086 0.000 0.620 43 G HN 1.141 nan 8.290 nan 0.000 0.517 44 A N 0.252 123.112 122.820 0.066 0.000 1.997 44 A HA 0.167 4.485 4.320 -0.003 0.000 0.221 44 A C 1.358 178.984 177.584 0.070 0.000 1.172 44 A CA 2.531 54.598 52.037 0.050 0.000 0.645 44 A CB -0.148 18.869 19.000 0.029 0.000 0.813 44 A HN 0.782 nan 8.150 nan 0.000 0.454 45 K N -0.440 120.024 120.400 0.106 0.000 2.376 45 K HA 0.423 4.741 4.320 -0.003 0.000 0.257 45 K C -1.092 175.708 176.600 0.334 0.000 0.939 45 K CA -0.663 55.701 56.287 0.128 0.000 0.809 45 K CB 0.745 33.224 32.500 -0.036 0.000 1.121 45 K HN 0.514 nan 8.250 nan 0.000 0.425 46 H N 2.032 121.248 119.070 0.244 0.000 3.016 46 H HA 0.481 5.035 4.556 -0.003 0.000 0.362 46 H C -1.865 173.612 175.328 0.249 0.000 1.233 46 H CA -0.399 55.806 56.048 0.262 0.000 1.124 46 H CB 2.527 32.362 29.762 0.122 0.000 1.850 46 H HN 0.815 nan 8.280 nan 0.000 0.549 47 D N 1.202 121.125 120.400 -0.795 0.000 2.710 47 D HA 0.325 4.963 4.640 -0.003 0.000 0.276 47 D C -1.588 174.302 176.300 -0.682 0.000 1.267 47 D CA -0.248 53.450 54.000 -0.504 0.000 0.772 47 D CB 2.162 42.907 40.800 -0.090 0.000 1.299 47 D HN 0.262 nan 8.370 nan 0.000 0.421 48 V N 1.882 121.618 119.914 -0.297 0.000 2.444 48 V HA 0.508 4.627 4.120 -0.003 0.000 0.294 48 V C -0.495 175.517 176.094 -0.137 0.000 1.022 48 V CA -0.648 61.543 62.300 -0.182 0.000 0.850 48 V CB 1.579 33.377 31.823 -0.040 0.000 0.992 48 V HN 0.367 nan 8.190 nan 0.000 0.426 49 K N 3.588 123.896 120.400 -0.152 0.000 2.450 49 K HA 0.438 4.757 4.320 -0.003 0.000 0.257 49 K C -0.559 176.002 176.600 -0.065 0.000 0.953 49 K CA -0.864 55.350 56.287 -0.122 0.000 0.844 49 K CB 1.965 34.347 32.500 -0.196 0.000 1.103 49 K HN 0.501 nan 8.250 nan 0.000 0.429 50 Q N 0.701 120.482 119.800 -0.032 0.000 2.269 50 Q HA -0.034 4.304 4.340 -0.003 0.000 0.300 50 Q C 1.075 177.091 176.000 0.027 0.000 1.070 50 Q CA 1.755 57.559 55.803 0.002 0.000 0.957 50 Q CB 0.765 29.506 28.738 0.005 0.000 1.131 50 Q HN 1.019 nan 8.270 nan 0.000 0.377 51 G N 3.492 112.336 108.800 0.074 0.000 2.176 51 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.253 51 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.253 51 G C 0.984 175.971 174.900 0.145 0.000 0.979 51 G CA 0.578 45.776 45.100 0.163 0.000 0.641 51 G HN 0.604 nan 8.290 nan 0.000 0.530 52 K N 0.576 121.021 120.400 0.074 0.000 2.025 52 K HA -0.004 4.314 4.320 -0.003 0.000 0.207 52 K C 2.720 179.409 176.600 0.149 0.000 1.049 52 K CA 1.864 58.202 56.287 0.085 0.000 0.933 52 K CB -0.754 31.747 32.500 0.001 0.000 0.714 52 K HN 0.406 nan 8.250 nan 0.000 0.438 53 G N 0.262 109.153 108.800 0.152 0.000 2.408 53 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.217 53 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.217 53 G C 1.418 176.399 174.900 0.136 0.000 1.150 53 G CA 0.865 46.089 45.100 0.206 0.000 0.776 53 G HN 0.427 nan 8.290 nan 0.000 0.542 54 Y N 1.399 121.708 120.300 0.015 0.000 2.114 54 Y HA -0.049 4.500 4.550 -0.003 0.000 0.284 54 Y C 2.472 178.359 175.900 -0.022 0.000 1.143 54 Y CA 1.329 59.429 58.100 0.000 0.000 1.135 54 Y CB -0.628 37.842 38.460 0.017 0.000 0.980 54 Y HN 0.118 nan 8.280 nan 0.000 0.499 55 L N 0.401 121.418 121.223 -0.343 0.000 2.046 55 L HA -0.251 4.087 4.340 -0.003 0.000 0.208 55 L C 2.262 178.950 176.870 -0.304 0.000 1.077 55 L CA 1.946 56.528 54.840 -0.430 0.000 0.747 55 L CB -0.728 41.249 42.059 -0.136 0.000 0.896 55 L HN 0.346 nan 8.230 nan 0.000 0.432 56 N N -0.311 118.297 118.700 -0.152 0.000 2.188 56 N HA -0.125 4.614 4.740 -0.003 0.000 0.184 56 N C 1.918 177.127 175.510 -0.501 0.000 1.018 56 N CA 0.896 53.852 53.050 -0.156 0.000 0.858 56 N CB -0.054 38.532 38.487 0.166 0.000 0.989 56 N HN 0.303 nan 8.380 nan 0.000 0.426 57 A N 1.189 123.511 122.820 -0.831 0.000 1.930 57 A HA -0.083 4.235 4.320 -0.003 0.000 0.217 57 A C 2.092 179.167 177.584 -0.848 0.000 1.175 57 A CA 0.791 52.070 52.037 -1.263 0.000 0.627 57 A CB -0.525 18.001 19.000 -0.790 0.000 0.815 57 A HN 0.209 nan 8.150 nan 0.000 0.443 58 L N 0.156 120.943 121.223 -0.726 0.000 1.994 58 L HA -0.096 4.242 4.340 -0.003 0.000 0.208 58 L C 2.239 178.753 176.870 -0.592 0.000 1.071 58 L CA 1.858 56.211 54.840 -0.813 0.000 0.745 58 L CB -0.546 41.174 42.059 -0.566 0.000 0.892 58 L HN 0.428 nan 8.230 nan 0.000 0.431 59 I N -1.270 119.031 120.570 -0.447 0.000 2.226 59 I HA -0.292 3.876 4.170 -0.003 0.000 0.245 59 I C 2.658 178.555 176.117 -0.367 0.000 1.100 59 I CA 1.496 62.593 61.300 -0.339 0.000 1.374 59 I CB -0.500 37.347 38.000 -0.255 0.000 1.057 59 I HN 0.329 nan 8.210 nan 0.000 0.413 60 S N 0.082 115.549 115.700 -0.387 0.000 2.382 60 S HA -0.176 4.292 4.470 -0.003 0.000 0.228 60 S C 2.224 176.579 174.600 -0.408 0.000 1.027 60 S CA 1.944 59.910 58.200 -0.391 0.000 0.991 60 S CB -0.133 62.966 63.200 -0.168 0.000 0.823 60 S HN 0.406 nan 8.310 nan 0.000 0.469 61 S N 1.068 116.533 115.700 -0.392 0.000 2.368 61 S HA -0.069 4.399 4.470 -0.003 0.000 0.224 61 S C 1.841 176.132 174.600 -0.515 0.000 1.029 61 S CA 1.513 59.434 58.200 -0.466 0.000 0.988 61 S CB -0.368 62.626 63.200 -0.344 0.000 0.838 61 S HN 0.533 nan 8.310 nan 0.000 0.462 62 K N 1.897 122.060 120.400 -0.395 0.000 2.057 62 K HA 0.069 4.387 4.320 -0.003 0.000 0.207 62 K C 1.782 178.194 176.600 -0.314 0.000 1.049 62 K CA 1.255 57.358 56.287 -0.306 0.000 0.931 62 K CB -0.609 31.726 32.500 -0.276 0.000 0.714 62 K HN 0.323 nan 8.250 nan 0.000 0.440 63 L N -0.479 120.517 121.223 -0.378 0.000 2.093 63 L HA -0.078 4.260 4.340 -0.003 0.000 0.208 63 L C 2.124 178.807 176.870 -0.311 0.000 1.085 63 L CA 0.788 55.398 54.840 -0.382 0.000 0.755 63 L CB -0.472 41.322 42.059 -0.441 0.000 0.904 63 L HN 0.071 nan 8.230 nan 0.000 0.435 64 F N 0.884 120.645 119.950 -0.316 0.000 2.134 64 F HA -0.183 4.342 4.527 -0.003 0.000 0.299 64 F C 2.574 178.223 175.800 -0.252 0.000 1.097 64 F CA 1.188 59.017 58.000 -0.284 0.000 1.264 64 F CB -0.624 38.124 39.000 -0.421 0.000 1.001 64 F HN 0.100 nan 8.300 nan 0.000 0.479 65 E N -0.167 119.936 120.200 -0.162 0.000 2.118 65 E HA -0.205 4.143 4.350 -0.003 0.000 0.195 65 E C 2.386 178.965 176.600 -0.035 0.000 0.992 65 E CA 1.060 57.427 56.400 -0.054 0.000 0.804 65 E CB -0.351 29.311 29.700 -0.064 0.000 0.741 65 E HN 0.359 nan 8.360 nan 0.000 0.458 66 A N 1.194 123.957 122.820 -0.095 0.000 1.898 66 A HA -0.140 4.178 4.320 -0.003 0.000 0.216 66 A C 2.188 179.739 177.584 -0.055 0.000 1.181 66 A CA 0.942 52.921 52.037 -0.097 0.000 0.620 66 A CB -0.535 18.363 19.000 -0.170 0.000 0.819 66 A HN 0.114 nan 8.150 nan 0.000 0.442 67 L N -0.673 120.530 121.223 -0.033 0.000 2.017 67 L HA -0.164 4.175 4.340 -0.003 0.000 0.208 67 L C 2.670 179.565 176.870 0.041 0.000 1.073 67 L CA 1.302 56.150 54.840 0.012 0.000 0.745 67 L CB -0.679 41.420 42.059 0.067 0.000 0.894 67 L HN 0.354 nan 8.230 nan 0.000 0.432 68 E N 0.453 120.694 120.200 0.069 0.000 2.118 68 E HA -0.245 4.103 4.350 -0.003 0.000 0.195 68 E C 1.984 178.611 176.600 0.044 0.000 0.992 68 E CA 1.218 57.662 56.400 0.073 0.000 0.804 68 E CB -0.160 29.605 29.700 0.108 0.000 0.741 68 E HN 0.555 nan 8.360 nan 0.000 0.458 69 E N 0.258 120.474 120.200 0.027 0.000 2.265 69 E HA -0.126 4.222 4.350 -0.003 0.000 0.196 69 E C 0.821 177.426 176.600 0.007 0.000 0.996 69 E CA 0.568 56.976 56.400 0.014 0.000 0.832 69 E CB -0.094 29.605 29.700 -0.002 0.000 0.756 69 E HN 0.172 nan 8.360 nan 0.000 0.491 70 N N -1.044 117.660 118.700 0.007 0.000 2.235 70 N HA 0.110 4.849 4.740 -0.003 0.000 0.209 70 N C 0.466 175.985 175.510 0.016 0.000 1.122 70 N CA 0.533 53.586 53.050 0.005 0.000 0.845 70 N CB 1.486 39.971 38.487 -0.004 0.000 1.004 70 N HN 0.178 nan 8.380 nan 0.000 0.499 71 G N -0.633 108.181 108.800 0.023 0.000 2.176 71 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.253 71 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.253 71 G C -0.066 174.855 174.900 0.035 0.000 0.979 71 G CA 0.100 45.216 45.100 0.027 0.000 0.641 71 G HN 0.183 nan 8.290 nan 0.000 0.530 72 V N 2.607 122.546 119.914 0.041 0.000 2.427 72 V HA 0.332 4.450 4.120 -0.003 0.000 0.268 72 V C 0.512 176.645 176.094 0.064 0.000 1.046 72 V CA -0.628 61.703 62.300 0.053 0.000 0.970 72 V CB 1.297 33.155 31.823 0.058 0.000 1.001 72 V HN 0.213 nan 8.190 nan 0.000 0.476 73 K N 4.238 124.671 120.400 0.055 0.000 2.349 73 K HA 0.374 4.693 4.320 -0.003 0.000 0.288 73 K C 0.411 177.044 176.600 0.056 0.000 1.058 73 K CA 0.035 56.352 56.287 0.051 0.000 0.953 73 K CB 1.070 33.592 32.500 0.036 0.000 0.997 73 K HN 0.939 nan 8.250 nan 0.000 0.477 74 T N -1.726 112.861 114.554 0.055 0.000 2.888 74 T HA 0.254 4.602 4.350 -0.003 0.000 0.288 74 T C 0.897 175.615 174.700 0.031 0.000 1.063 74 T CA -0.630 61.481 62.100 0.018 0.000 1.010 74 T CB 1.030 69.888 68.868 -0.017 0.000 1.214 74 T HN 0.683 nan 8.240 nan 0.000 0.533 75 H N -0.305 118.625 119.070 -0.233 0.000 2.539 75 H HA 0.159 4.713 4.556 -0.003 0.000 0.267 75 H C 0.057 175.279 175.328 -0.176 0.000 0.982 75 H CA -0.587 55.358 56.048 -0.171 0.000 1.146 75 H CB -1.131 28.550 29.762 -0.135 0.000 1.382 75 H HN 0.625 nan 8.280 nan 0.000 0.577 76 Y N 1.112 121.206 120.300 -0.344 0.000 2.544 76 Y HA 0.194 4.742 4.550 -0.003 0.000 0.330 76 Y C 0.754 176.558 175.900 -0.160 0.000 1.136 76 Y CA 0.012 57.888 58.100 -0.373 0.000 1.417 76 Y CB 0.410 38.684 38.460 -0.310 0.000 1.229 76 Y HN 0.042 nan 8.280 nan 0.000 0.532 77 I N 4.148 124.279 120.570 -0.732 0.000 3.366 77 I HA 0.130 4.298 4.170 -0.003 0.000 0.267 77 I C -0.350 175.275 176.117 -0.820 0.000 1.149 77 I CA 0.046 61.008 61.300 -0.564 0.000 1.436 77 I CB 0.350 38.167 38.000 -0.306 0.000 1.379 77 I HN 0.545 nan 8.210 nan 0.000 0.460 78 K N -0.369 119.501 120.400 -0.883 0.000 2.625 78 K HA 0.266 4.585 4.320 -0.003 0.000 0.284 78 K C -1.718 174.830 176.600 -0.086 0.000 0.984 78 K CA -0.789 55.187 56.287 -0.518 0.000 0.865 78 K CB 1.619 34.004 32.500 -0.191 0.000 1.468 78 K HN -0.123 nan 8.250 nan 0.000 0.407 79 Y N 2.297 122.639 120.300 0.071 0.000 2.342 79 Y HA 0.611 5.160 4.550 -0.003 0.000 0.334 79 Y C -1.082 174.888 175.900 0.116 0.000 1.067 79 Y CA -1.216 56.990 58.100 0.176 0.000 1.128 79 Y CB 1.144 39.747 38.460 0.239 0.000 1.200 79 Y HN 0.571 nan 8.280 nan 0.000 0.464 80 I N 6.369 126.748 120.570 -0.318 0.000 2.448 80 I HA 0.206 4.375 4.170 -0.003 0.000 0.281 80 I C -0.405 175.414 176.117 -0.496 0.000 1.027 80 I CA -0.678 60.427 61.300 -0.325 0.000 1.111 80 I CB 1.323 39.294 38.000 -0.048 0.000 1.236 80 I HN 0.595 nan 8.210 nan 0.000 0.452 81 E N 7.313 127.123 120.200 -0.649 0.000 2.436 81 E HA 0.018 4.366 4.350 -0.003 0.000 0.262 81 E C -1.397 175.177 176.600 -0.043 0.000 1.063 81 E CA -0.957 55.216 56.400 -0.377 0.000 0.944 81 E CB 0.910 30.497 29.700 -0.188 0.000 0.950 81 E HN 0.431 nan 8.360 nan 0.000 0.444 82 P HA -0.029 nan 4.420 nan 0.000 0.232 82 P C 0.590 177.997 177.300 0.178 0.000 1.170 82 P CA 0.843 63.965 63.100 0.035 0.000 0.824 82 P CB 0.491 32.114 31.700 -0.130 0.000 0.896 83 R N -0.806 119.588 120.500 -0.176 0.000 2.668 83 R HA 0.218 4.556 4.340 -0.003 0.000 0.435 83 R C -1.239 174.889 176.300 -0.287 0.000 1.059 83 R CA -0.519 55.476 56.100 -0.174 0.000 1.073 83 R CB -0.633 29.580 30.300 -0.145 0.000 1.401 83 R HN 0.013 nan 8.270 nan 0.000 0.590 84 Y N 0.531 120.972 120.300 0.236 0.000 2.549 84 Y HA 0.634 5.182 4.550 -0.003 0.000 0.339 84 Y C 0.240 176.325 175.900 0.309 0.000 1.053 84 Y CA -1.187 57.064 58.100 0.251 0.000 1.105 84 Y CB 2.033 40.552 38.460 0.099 0.000 1.258 84 Y HN 0.044 nan 8.280 nan 0.000 0.478 85 M N 3.224 123.118 119.600 0.489 0.000 2.322 85 M HA 0.513 4.992 4.480 -0.003 0.000 0.286 85 M C -2.257 174.168 176.300 0.208 0.000 1.111 85 M CA -0.654 54.880 55.300 0.390 0.000 0.941 85 M CB 1.201 34.108 32.600 0.511 0.000 1.671 85 M HN 0.491 nan 8.290 nan 0.000 0.470 86 I N 3.849 124.452 120.570 0.056 0.000 2.342 86 I HA 0.697 4.866 4.170 -0.003 0.000 0.291 86 I C 0.142 176.164 176.117 -0.157 0.000 1.010 86 I CA -0.252 61.023 61.300 -0.042 0.000 1.308 86 I CB 0.564 38.510 38.000 -0.089 0.000 1.400 86 I HN 0.798 nan 8.210 nan 0.000 0.488 87 A N 6.798 129.528 122.820 -0.149 0.000 2.556 87 A HA 0.634 4.952 4.320 -0.003 0.000 0.294 87 A C -0.477 177.026 177.584 -0.135 0.000 1.091 87 A CA -0.885 50.985 52.037 -0.278 0.000 0.704 87 A CB 1.472 20.122 19.000 -0.583 0.000 1.300 87 A HN 0.619 nan 8.150 nan 0.000 0.406 88 K N 1.259 121.598 120.400 -0.102 0.000 2.350 88 K HA 0.173 4.492 4.320 -0.003 0.000 0.279 88 K C -0.120 176.499 176.600 0.032 0.000 1.027 88 K CA -0.122 56.154 56.287 -0.019 0.000 0.969 88 K CB 0.821 33.324 32.500 0.005 0.000 0.954 88 K HN 0.589 nan 8.250 nan 0.000 0.474 89 K N 3.003 123.419 120.400 0.027 0.000 2.379 89 K HA 0.111 4.429 4.320 -0.003 0.000 0.284 89 K C -0.355 176.268 176.600 0.038 0.000 1.044 89 K CA -0.403 55.908 56.287 0.041 0.000 0.974 89 K CB 0.490 33.006 32.500 0.027 0.000 0.962 89 K HN 0.478 nan 8.250 nan 0.000 0.474 90 V N 0.362 120.301 119.914 0.043 0.000 3.141 90 V HA 0.475 4.593 4.120 -0.003 0.000 0.312 90 V C -0.893 175.200 176.094 -0.001 0.000 1.157 90 V CA -1.042 61.270 62.300 0.020 0.000 1.041 90 V CB 1.752 33.585 31.823 0.017 0.000 1.071 90 V HN 0.860 nan 8.190 nan 0.000 0.441 91 E N 1.926 122.119 120.200 -0.012 0.000 2.081 91 E HA 0.398 4.746 4.350 -0.003 0.000 0.276 91 E C -0.719 175.860 176.600 -0.035 0.000 0.950 91 E CA -0.783 55.602 56.400 -0.025 0.000 0.776 91 E CB 1.008 30.697 29.700 -0.019 0.000 1.094 91 E HN 0.634 nan 8.360 nan 0.000 0.402 92 I N 5.592 126.131 120.570 -0.052 0.000 2.618 92 I HA 0.037 4.205 4.170 -0.003 0.000 0.284 92 I C 0.636 176.721 176.117 -0.052 0.000 1.146 92 I CA 0.094 61.359 61.300 -0.059 0.000 1.425 92 I CB 0.253 38.205 38.000 -0.081 0.000 1.383 92 I HN 0.567 nan 8.210 nan 0.000 0.562 93 I N 8.924 129.464 120.570 -0.051 0.000 2.396 93 I HA 0.109 4.277 4.170 -0.003 0.000 0.289 93 I C -1.448 174.647 176.117 -0.037 0.000 1.056 93 I CA -1.472 59.801 61.300 -0.046 0.000 1.365 93 I CB 0.859 38.817 38.000 -0.069 0.000 1.407 93 I HN 0.355 nan 8.210 nan 0.000 0.509 94 P HA 0.142 nan 4.420 nan 0.000 0.246 94 P C -0.467 176.873 177.300 0.067 0.000 1.675 94 P CA 0.678 63.796 63.100 0.030 0.000 0.908 94 P CB -0.420 31.339 31.700 0.097 0.000 1.890 95 I N 0.015 120.580 120.570 -0.008 0.000 2.534 95 I HA 0.253 4.421 4.170 -0.003 0.000 0.288 95 I C 0.065 176.155 176.117 -0.045 0.000 1.077 95 I CA -1.030 60.253 61.300 -0.029 0.000 1.051 95 I CB 2.692 40.585 38.000 -0.177 0.000 1.234 95 I HN -0.164 nan 8.210 nan 0.000 0.425 96 E N 5.051 125.258 120.200 0.012 0.000 2.152 96 E HA 0.318 4.666 4.350 -0.003 0.000 0.285 96 E C -1.104 175.534 176.600 0.064 0.000 1.043 96 E CA -0.281 56.139 56.400 0.033 0.000 0.839 96 E CB 1.113 30.844 29.700 0.052 0.000 1.069 96 E HN 0.277 nan 8.360 nan 0.000 0.399 97 V N 6.902 126.850 119.914 0.056 0.000 2.348 97 V HA 0.310 4.428 4.120 -0.003 0.000 0.270 97 V C 0.139 176.283 176.094 0.083 0.000 1.037 97 V CA -0.417 61.968 62.300 0.140 0.000 0.872 97 V CB 0.383 32.270 31.823 0.106 0.000 1.002 97 V HN 0.613 nan 8.190 nan 0.000 0.464 98 I N 5.427 126.030 120.570 0.055 0.000 2.378 98 I HA 0.521 4.689 4.170 -0.003 0.000 0.291 98 I C -0.500 175.454 176.117 -0.273 0.000 0.992 98 I CA -0.747 60.474 61.300 -0.132 0.000 1.154 98 I CB 1.991 39.947 38.000 -0.072 0.000 1.315 98 I HN 0.251 nan 8.210 nan 0.000 0.448 99 V N 6.716 126.263 119.914 -0.613 0.000 2.495 99 V HA 0.517 4.636 4.120 -0.003 0.000 0.298 99 V C -0.206 175.585 176.094 -0.504 0.000 1.031 99 V CA -0.699 61.247 62.300 -0.591 0.000 0.871 99 V CB 1.892 33.218 31.823 -0.829 0.000 0.988 99 V HN 0.687 nan 8.190 nan 0.000 0.432 100 R N 3.351 123.657 120.500 -0.324 0.000 2.480 100 R HA 0.496 4.835 4.340 -0.003 0.000 0.306 100 R C 0.010 176.158 176.300 -0.254 0.000 0.958 100 R CA -0.649 55.276 56.100 -0.292 0.000 0.861 100 R CB 1.535 31.655 30.300 -0.301 0.000 1.171 100 R HN 0.606 nan 8.270 nan 0.000 0.445 101 N N 1.628 120.193 118.700 -0.225 0.000 2.454 101 N HA 0.187 4.925 4.740 -0.003 0.000 0.177 101 N C 0.139 175.522 175.510 -0.212 0.000 1.049 101 N CA 0.794 53.735 53.050 -0.182 0.000 0.887 101 N CB 0.851 39.264 38.487 -0.123 0.000 1.095 101 N HN 0.430 nan 8.380 nan 0.000 0.446 102 I N 0.648 121.063 120.570 -0.259 0.000 2.608 102 I HA 0.359 4.527 4.170 -0.003 0.000 0.295 102 I C -0.370 175.597 176.117 -0.250 0.000 1.049 102 I CA -1.121 60.035 61.300 -0.240 0.000 1.063 102 I CB 2.236 40.061 38.000 -0.291 0.000 1.248 102 I HN -0.125 nan 8.210 nan 0.000 0.424 103 A N 4.718 127.421 122.820 -0.195 0.000 2.492 103 A HA 0.692 5.011 4.320 -0.003 0.000 0.254 103 A C 0.060 177.616 177.584 -0.047 0.000 1.091 103 A CA 0.390 52.311 52.037 -0.194 0.000 0.768 103 A CB -0.060 18.861 19.000 -0.131 0.000 1.028 103 A HN 0.967 nan 8.150 nan 0.000 0.498 104 A N 1.873 124.661 122.820 -0.052 0.000 2.511 104 A HA 0.856 5.174 4.320 -0.003 0.000 0.293 104 A C 0.692 178.294 177.584 0.030 0.000 1.098 104 A CA 0.251 52.317 52.037 0.048 0.000 0.643 104 A CB -0.272 18.763 19.000 0.060 0.000 1.302 104 A HN 2.771 nan 8.150 nan 0.000 0.446 105 G N 0.320 109.161 108.800 0.068 0.000 2.596 105 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.295 105 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.295 105 G C 1.545 176.473 174.900 0.047 0.000 1.240 105 G CA 2.078 47.209 45.100 0.052 0.000 0.985 105 G HN 2.449 nan 8.290 nan 0.000 0.555 106 S N -0.346 115.377 115.700 0.037 0.000 2.423 106 S HA 0.037 4.506 4.470 -0.003 0.000 0.231 106 S C 2.468 177.109 174.600 0.067 0.000 1.014 106 S CA 2.023 60.245 58.200 0.036 0.000 0.965 106 S CB -0.132 63.087 63.200 0.032 0.000 0.785 106 S HN 1.340 nan 8.310 nan 0.000 0.495 107 L N 1.572 122.852 121.223 0.094 0.000 2.012 107 L HA -0.053 4.286 4.340 -0.003 0.000 0.210 107 L C 2.559 179.613 176.870 0.306 0.000 1.073 107 L CA 1.741 56.708 54.840 0.211 0.000 0.748 107 L CB -0.948 41.093 42.059 -0.030 0.000 0.891 107 L HN 0.478 nan 8.230 nan 0.000 0.431 108 C N -0.874 118.536 119.300 0.184 0.000 2.446 108 C HA -0.048 4.410 4.460 -0.003 0.000 0.279 108 C C 2.745 177.810 174.990 0.124 0.000 1.366 108 C CA 0.380 59.518 59.018 0.201 0.000 1.763 108 C CB -1.101 26.725 27.740 0.143 0.000 1.929 108 C HN 0.469 nan 8.230 nan 0.000 0.509 109 R N 0.478 121.018 120.500 0.066 0.000 2.093 109 R HA 0.000 4.339 4.340 -0.003 0.000 0.224 109 R C 2.243 178.508 176.300 -0.058 0.000 1.101 109 R CA 0.939 57.044 56.100 0.009 0.000 0.979 109 R CB -0.160 30.139 30.300 -0.002 0.000 0.877 109 R HN 0.560 nan 8.270 nan 0.000 0.441 110 R N -1.142 119.274 120.500 -0.140 0.000 2.210 110 R HA 0.084 4.423 4.340 -0.003 0.000 0.203 110 R C -0.128 175.809 176.300 -0.606 0.000 1.010 110 R CA 0.668 56.507 56.100 -0.435 0.000 1.008 110 R CB 0.388 30.285 30.300 -0.672 0.000 0.923 110 R HN 0.091 nan 8.270 nan 0.000 0.469 111 Y N -0.559 119.809 120.300 0.113 0.000 2.605 111 Y HA 0.315 4.863 4.550 -0.003 0.000 0.343 111 Y C -2.137 173.763 175.900 -0.001 0.000 1.036 111 Y CA -3.277 54.857 58.100 0.057 0.000 1.065 111 Y CB 1.095 39.634 38.460 0.131 0.000 1.288 111 Y HN -0.193 nan 8.280 nan 0.000 0.481 112 P HA 0.105 nan 4.420 nan 0.000 0.231 112 P C -1.080 176.117 177.300 -0.170 0.000 1.756 112 P CA 0.531 63.588 63.100 -0.072 0.000 0.990 112 P CB -0.813 30.826 31.700 -0.102 0.000 1.973 113 F N 0.324 120.318 119.950 0.074 0.000 2.443 113 F HA 0.309 4.834 4.527 -0.004 0.000 0.335 113 F C 1.191 177.014 175.800 0.038 0.000 1.104 113 F CA -1.106 56.919 58.000 0.042 0.000 1.013 113 F CB 1.581 40.606 39.000 0.042 0.000 1.136 113 F HN 0.030 nan 8.300 nan 0.000 0.470 114 E N 2.961 123.296 120.200 0.225 0.000 2.290 114 E HA 0.038 4.386 4.350 -0.003 0.000 0.277 114 E C -0.322 176.366 176.600 0.148 0.000 1.035 114 E CA -0.353 56.131 56.400 0.141 0.000 0.873 114 E CB 0.637 30.396 29.700 0.098 0.000 1.029 114 E HN 0.663 nan 8.360 nan 0.000 0.419 115 E N 2.588 122.865 120.200 0.128 0.000 2.414 115 E HA 0.060 4.408 4.350 -0.003 0.000 0.263 115 E C 0.636 177.338 176.600 0.170 0.000 1.000 115 E CA 1.040 57.527 56.400 0.146 0.000 0.914 115 E CB 0.305 30.079 29.700 0.123 0.000 0.948 115 E HN 0.847 nan 8.360 nan 0.000 0.444 116 G N 3.803 112.764 108.800 0.268 0.000 2.199 116 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.254 116 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.254 116 G C 0.300 175.318 174.900 0.196 0.000 0.982 116 G CA 0.250 45.563 45.100 0.356 0.000 0.632 116 G HN 0.481 nan 8.290 nan 0.000 0.529 117 K N 1.604 122.075 120.400 0.119 0.000 2.298 117 K HA 0.301 4.620 4.320 -0.003 0.000 0.280 117 K C 0.448 177.060 176.600 0.020 0.000 1.032 117 K CA -0.311 56.021 56.287 0.075 0.000 0.958 117 K CB 0.777 33.329 32.500 0.088 0.000 0.978 117 K HN 0.508 nan 8.250 nan 0.000 0.472 118 E N 4.243 124.449 120.200 0.009 0.000 2.376 118 E HA 0.035 4.383 4.350 -0.003 0.000 0.266 118 E C -0.370 176.190 176.600 -0.067 0.000 1.009 118 E CA -0.247 56.132 56.400 -0.035 0.000 0.902 118 E CB 0.523 30.216 29.700 -0.013 0.000 0.972 118 E HN 0.408 nan 8.360 nan 0.000 0.439 119 L N 6.820 127.957 121.223 -0.144 0.000 2.395 119 L HA 0.182 4.521 4.340 -0.003 0.000 0.269 119 L C -1.035 175.717 176.870 -0.196 0.000 1.133 119 L CA -1.501 53.203 54.840 -0.227 0.000 0.812 119 L CB 0.632 42.455 42.059 -0.393 0.000 1.125 119 L HN 0.630 nan 8.230 nan 0.000 0.452 120 P HA -0.151 nan 4.420 nan 0.000 0.218 120 P C -0.352 176.970 177.300 0.038 0.000 1.148 120 P CA 1.505 64.569 63.100 -0.059 0.000 0.822 120 P CB 0.022 31.736 31.700 0.023 0.000 0.784 121 F N -4.110 115.819 119.950 -0.034 0.000 2.713 121 F HA 0.704 5.230 4.527 -0.002 0.000 0.311 121 F C -3.370 172.388 175.800 -0.070 0.000 1.141 121 F CA -3.522 54.453 58.000 -0.042 0.000 0.939 121 F CB -0.334 38.644 39.000 -0.037 0.000 1.325 121 F HN -0.439 nan 8.300 nan 0.000 0.453 122 P HA 0.285 nan 4.420 nan 0.000 0.265 122 P C -0.400 176.946 177.300 0.077 0.000 1.222 122 P CA 0.357 63.473 63.100 0.026 0.000 0.767 122 P CB 0.391 32.125 31.700 0.056 0.000 0.801 123 I N 3.446 123.924 120.570 -0.153 0.000 2.441 123 I HA 0.126 4.294 4.170 -0.003 0.000 0.287 123 I C 0.238 176.289 176.117 -0.111 0.000 1.049 123 I CA -0.440 60.796 61.300 -0.106 0.000 1.381 123 I CB 0.973 38.805 38.000 -0.280 0.000 1.409 123 I HN 0.012 nan 8.210 nan 0.000 0.523 124 V N 6.840 126.704 119.914 -0.083 0.000 2.398 124 V HA 0.311 4.429 4.120 -0.003 0.000 0.286 124 V C -0.154 175.808 176.094 -0.220 0.000 1.026 124 V CA -0.452 61.755 62.300 -0.156 0.000 0.868 124 V CB 1.478 33.197 31.823 -0.173 0.000 0.982 124 V HN 0.715 nan 8.190 nan 0.000 0.443 125 Q N 3.947 123.660 119.800 -0.146 0.000 2.321 125 Q HA 0.536 4.874 4.340 -0.003 0.000 0.270 125 Q C -1.956 174.129 176.000 0.141 0.000 1.032 125 Q CA -0.634 55.121 55.803 -0.080 0.000 0.784 125 Q CB 1.712 30.435 28.738 -0.025 0.000 1.264 125 Q HN 0.555 nan 8.270 nan 0.000 0.448 126 F N 2.261 122.217 119.950 0.010 0.000 2.415 126 F HA 0.415 4.940 4.527 -0.004 0.000 0.348 126 F C -0.107 175.721 175.800 0.047 0.000 1.119 126 F CA -1.040 56.974 58.000 0.023 0.000 1.069 126 F CB 1.444 40.458 39.000 0.023 0.000 1.124 126 F HN 0.444 nan 8.300 nan 0.000 0.472 127 D N 1.577 122.122 120.400 0.241 0.000 2.248 127 D HA 0.132 4.770 4.640 -0.003 0.000 0.246 127 D C -0.978 175.441 176.300 0.198 0.000 1.027 127 D CA -0.287 53.822 54.000 0.183 0.000 0.853 127 D CB 1.499 42.375 40.800 0.126 0.000 1.243 127 D HN 0.302 nan 8.370 nan 0.000 0.462 128 Y N 1.936 122.267 120.300 0.052 0.000 2.402 128 Y HA 0.154 4.704 4.550 -0.001 0.000 0.333 128 Y C 0.082 176.001 175.900 0.033 0.000 1.076 128 Y CA -0.307 57.807 58.100 0.025 0.000 1.299 128 Y CB 0.422 38.888 38.460 0.010 0.000 1.197 128 Y HN 0.084 nan 8.280 nan 0.000 0.517 129 K N 6.334 126.652 120.400 -0.136 0.000 2.219 129 K HA 0.163 4.481 4.320 -0.003 0.000 0.280 129 K C -0.550 175.725 176.600 -0.542 0.000 1.104 129 K CA -0.175 55.970 56.287 -0.238 0.000 0.925 129 K CB -0.040 32.397 32.500 -0.106 0.000 1.261 129 K HN 0.558 nan 8.250 nan 0.000 0.445 130 N N 3.088 121.485 118.700 -0.505 0.000 2.752 130 N HA 0.017 4.756 4.740 -0.003 0.000 0.268 130 N C -0.671 174.749 175.510 -0.150 0.000 1.190 130 N CA -0.126 52.658 53.050 -0.444 0.000 0.897 130 N CB 1.300 39.246 38.487 -0.901 0.000 1.515 130 N HN 0.302 nan 8.380 nan 0.000 0.567 131 D N 1.499 121.850 120.400 -0.082 0.000 2.104 131 D HA -0.171 4.467 4.640 -0.003 0.000 0.194 131 D C 1.463 177.740 176.300 -0.039 0.000 0.994 131 D CA 1.299 55.276 54.000 -0.038 0.000 0.830 131 D CB 0.358 41.143 40.800 -0.025 0.000 0.959 131 D HN 0.724 nan 8.370 nan 0.000 0.452 132 E N -0.771 119.395 120.200 -0.057 0.000 2.171 132 E HA -0.229 4.120 4.350 -0.003 0.000 0.197 132 E C 0.743 177.169 176.600 -0.290 0.000 0.997 132 E CA 1.005 57.304 56.400 -0.168 0.000 0.810 132 E CB -0.001 29.580 29.700 -0.197 0.000 0.738 132 E HN 0.478 nan 8.360 nan 0.000 0.467 133 Y N -1.074 119.224 120.300 -0.003 0.000 2.485 133 Y HA 0.291 4.840 4.550 -0.001 0.000 0.260 133 Y C 1.218 177.133 175.900 0.026 0.000 1.173 133 Y CA 0.337 58.459 58.100 0.036 0.000 1.252 133 Y CB 1.292 39.817 38.460 0.108 0.000 1.123 133 Y HN 0.173 nan 8.280 nan 0.000 0.524 134 G N 0.617 109.470 108.800 0.088 0.000 2.176 134 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.252 134 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.252 134 G C -0.278 174.665 174.900 0.071 0.000 1.024 134 G CA 0.224 45.362 45.100 0.063 0.000 0.755 134 G HN 0.453 nan 8.290 nan 0.000 0.507 135 D N -1.012 119.421 120.400 0.056 0.000 2.735 135 D HA -0.135 4.503 4.640 -0.003 0.000 0.235 135 D C -1.259 175.108 176.300 0.111 0.000 1.175 135 D CA 1.422 55.450 54.000 0.046 0.000 0.683 135 D CB -0.970 39.845 40.800 0.024 0.000 1.008 135 D HN 0.619 nan 8.370 nan 0.000 0.416 136 P HA 0.020 nan 4.420 nan 0.000 0.272 136 P C 0.566 177.961 177.300 0.157 0.000 1.223 136 P CA -0.497 62.696 63.100 0.155 0.000 0.784 136 P CB 0.840 32.641 31.700 0.168 0.000 0.923 137 M N 2.475 122.152 119.600 0.127 0.000 2.245 137 M HA 0.180 4.659 4.480 -0.003 0.000 0.330 137 M C -0.774 175.599 176.300 0.122 0.000 1.098 137 M CA 0.303 55.682 55.300 0.132 0.000 1.172 137 M CB 0.018 32.695 32.600 0.128 0.000 1.467 137 M HN 0.250 nan 8.290 nan 0.000 0.454 138 L N 3.127 124.430 121.223 0.134 0.000 2.286 138 L HA 0.589 4.927 4.340 -0.003 0.000 0.265 138 L C -0.423 176.500 176.870 0.088 0.000 1.012 138 L CA -0.806 54.098 54.840 0.105 0.000 0.818 138 L CB 2.178 44.318 42.059 0.135 0.000 1.337 138 L HN 0.841 nan 8.230 nan 0.000 0.438 139 N N -1.561 117.173 118.700 0.058 0.000 2.469 139 N HA 0.235 4.973 4.740 -0.003 0.000 0.286 139 N C 0.178 175.718 175.510 0.050 0.000 1.275 139 N CA -0.783 52.285 53.050 0.031 0.000 0.790 139 N CB 2.035 40.530 38.487 0.012 0.000 1.446 139 N HN 0.699 nan 8.380 nan 0.000 0.501 140 E N 0.256 120.478 120.200 0.036 0.000 2.070 140 E HA -0.278 4.070 4.350 -0.003 0.000 0.197 140 E C 0.436 177.057 176.600 0.034 0.000 1.004 140 E CA 1.980 58.417 56.400 0.062 0.000 0.805 140 E CB -0.082 29.641 29.700 0.037 0.000 0.744 140 E HN 0.559 nan 8.360 nan 0.000 0.451 141 D N 0.313 120.720 120.400 0.011 0.000 2.133 141 D HA -0.181 4.458 4.640 -0.003 0.000 0.195 141 D C 2.022 178.312 176.300 -0.017 0.000 0.997 141 D CA 1.176 55.174 54.000 -0.003 0.000 0.840 141 D CB -0.222 40.574 40.800 -0.007 0.000 0.947 141 D HN 0.345 nan 8.370 nan 0.000 0.452 142 I N 0.876 121.434 120.570 -0.020 0.000 2.252 142 I HA -0.225 3.944 4.170 -0.003 0.000 0.245 142 I C 2.483 178.552 176.117 -0.081 0.000 1.102 142 I CA 0.938 62.206 61.300 -0.054 0.000 1.385 142 I CB -0.246 37.722 38.000 -0.054 0.000 1.064 142 I HN -0.078 nan 8.210 nan 0.000 0.414 143 A N 0.589 123.382 122.820 -0.044 0.000 1.908 143 A HA -0.159 4.159 4.320 -0.003 0.000 0.218 143 A C 2.425 179.971 177.584 -0.063 0.000 1.181 143 A CA 1.929 53.930 52.037 -0.060 0.000 0.627 143 A CB -0.960 18.052 19.000 0.021 0.000 0.818 143 A HN 0.253 nan 8.150 nan 0.000 0.445 144 V N -0.308 119.588 119.914 -0.031 0.000 2.358 144 V HA -0.189 3.929 4.120 -0.003 0.000 0.246 144 V C 3.017 179.084 176.094 -0.045 0.000 1.047 144 V CA 1.794 64.076 62.300 -0.029 0.000 1.035 144 V CB -1.239 30.578 31.823 -0.011 0.000 0.658 144 V HN 0.604 nan 8.190 nan 0.000 0.452 145 A N -0.417 122.372 122.820 -0.052 0.000 1.972 145 A HA -0.102 4.217 4.320 -0.003 0.000 0.219 145 A C 2.148 179.684 177.584 -0.079 0.000 1.169 145 A CA 1.478 53.481 52.037 -0.057 0.000 0.635 145 A CB -0.494 18.473 19.000 -0.055 0.000 0.810 145 A HN 0.517 nan 8.150 nan 0.000 0.446 146 L N -1.220 119.932 121.223 -0.117 0.000 2.478 146 L HA 0.104 4.442 4.340 -0.003 0.000 0.223 146 L C 1.675 178.476 176.870 -0.115 0.000 1.140 146 L CA 0.556 55.300 54.840 -0.160 0.000 0.842 146 L CB -0.278 41.605 42.059 -0.294 0.000 0.953 146 L HN 0.593 nan 8.230 nan 0.000 0.452 147 G N 0.012 108.764 108.800 -0.081 0.000 2.176 147 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.252 147 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.252 147 G C 0.766 175.636 174.900 -0.050 0.000 1.024 147 G CA 0.388 45.456 45.100 -0.053 0.000 0.755 147 G HN 0.346 nan 8.290 nan 0.000 0.507 148 L N -1.085 120.097 121.223 -0.068 0.000 2.217 148 L HA 0.460 4.798 4.340 -0.003 0.000 0.211 148 L C 1.489 178.334 176.870 -0.041 0.000 1.107 148 L CA 1.375 56.185 54.840 -0.050 0.000 0.783 148 L CB -0.387 41.632 42.059 -0.067 0.000 0.919 148 L HN 0.948 nan 8.230 nan 0.000 0.442 149 A N -0.952 121.844 122.820 -0.041 0.000 2.549 149 A HA 0.477 4.796 4.320 -0.003 0.000 0.291 149 A C -0.296 177.275 177.584 -0.021 0.000 1.034 149 A CA -0.287 51.730 52.037 -0.034 0.000 0.655 149 A CB 0.329 19.298 19.000 -0.051 0.000 1.299 149 A HN 0.039 nan 8.150 nan 0.000 0.427 150 T N -1.055 113.492 114.554 -0.012 0.000 2.849 150 T HA 0.446 4.795 4.350 -0.003 0.000 0.284 150 T C 1.141 175.846 174.700 0.010 0.000 1.004 150 T CA 0.027 62.125 62.100 -0.003 0.000 1.021 150 T CB 0.760 69.627 68.868 -0.002 0.000 1.013 150 T HN 0.679 nan 8.240 nan 0.000 0.527 151 R N 0.369 120.877 120.500 0.014 0.000 2.091 151 R HA -0.108 4.231 4.340 -0.003 0.000 0.238 151 R C 2.575 178.895 176.300 0.034 0.000 1.136 151 R CA 1.873 57.990 56.100 0.028 0.000 0.959 151 R CB -0.299 30.012 30.300 0.019 0.000 0.856 151 R HN 0.793 nan 8.270 nan 0.000 0.437 152 E N 0.474 120.687 120.200 0.022 0.000 2.077 152 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 152 E C 1.874 178.490 176.600 0.028 0.000 0.989 152 E CA 1.276 57.689 56.400 0.022 0.000 0.800 152 E CB 0.107 29.815 29.700 0.013 0.000 0.746 152 E HN 0.418 nan 8.360 nan 0.000 0.452 153 E N 0.421 120.633 120.200 0.020 0.000 2.047 153 E HA -0.178 4.171 4.350 -0.003 0.000 0.191 153 E C 2.285 178.900 176.600 0.026 0.000 0.987 153 E CA 0.758 57.165 56.400 0.012 0.000 0.799 153 E CB -0.091 29.605 29.700 -0.007 0.000 0.752 153 E HN 0.242 nan 8.360 nan 0.000 0.449 154 L N 1.384 122.635 121.223 0.046 0.000 2.042 154 L HA -0.217 4.121 4.340 -0.003 0.000 0.210 154 L C 2.155 179.156 176.870 0.219 0.000 1.076 154 L CA 0.859 55.773 54.840 0.123 0.000 0.749 154 L CB -0.489 41.687 42.059 0.195 0.000 0.893 154 L HN 0.166 nan 8.230 nan 0.000 0.432 155 N N 0.050 118.831 118.700 0.136 0.000 2.216 155 N HA -0.165 4.574 4.740 -0.003 0.000 0.183 155 N C 1.842 177.411 175.510 0.098 0.000 1.017 155 N CA 0.906 54.023 53.050 0.112 0.000 0.861 155 N CB -0.052 38.471 38.487 0.060 0.000 0.986 155 N HN 0.183 nan 8.380 nan 0.000 0.428 156 K N 1.805 122.250 120.400 0.074 0.000 2.057 156 K HA 0.072 4.390 4.320 -0.003 0.000 0.206 156 K C 1.891 178.537 176.600 0.077 0.000 1.050 156 K CA 0.804 57.127 56.287 0.059 0.000 0.935 156 K CB -0.415 32.107 32.500 0.037 0.000 0.715 156 K HN 0.108 nan 8.250 nan 0.000 0.439 157 I N 0.656 121.276 120.570 0.084 0.000 2.286 157 I HA -0.269 3.899 4.170 -0.003 0.000 0.248 157 I C 2.451 178.682 176.117 0.190 0.000 1.115 157 I CA 1.329 62.679 61.300 0.084 0.000 1.392 157 I CB -0.243 37.736 38.000 -0.036 0.000 1.065 157 I HN 0.251 nan 8.210 nan 0.000 0.418 158 K N 1.250 121.823 120.400 0.288 0.000 2.057 158 K HA -0.212 4.106 4.320 -0.003 0.000 0.207 158 K C 1.926 178.610 176.600 0.140 0.000 1.049 158 K CA 1.584 58.027 56.287 0.260 0.000 0.931 158 K CB 0.007 32.605 32.500 0.164 0.000 0.714 158 K HN 0.311 nan 8.250 nan 0.000 0.440 159 E N 0.427 120.690 120.200 0.105 0.000 2.110 159 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 159 E C 2.024 178.675 176.600 0.086 0.000 0.988 159 E CA 1.396 57.841 56.400 0.075 0.000 0.804 159 E CB -0.093 29.640 29.700 0.055 0.000 0.745 159 E HN 0.366 nan 8.360 nan 0.000 0.458 160 I N 1.080 121.707 120.570 0.095 0.000 2.252 160 I HA -0.263 3.905 4.170 -0.003 0.000 0.245 160 I C 2.552 178.750 176.117 0.135 0.000 1.102 160 I CA 0.856 62.215 61.300 0.097 0.000 1.385 160 I CB -0.319 37.732 38.000 0.086 0.000 1.064 160 I HN 0.089 nan 8.210 nan 0.000 0.414 161 A N 1.123 124.044 122.820 0.169 0.000 1.883 161 A HA -0.191 4.127 4.320 -0.003 0.000 0.217 161 A C 2.286 180.011 177.584 0.235 0.000 1.186 161 A CA 1.589 53.766 52.037 0.233 0.000 0.624 161 A CB -0.968 18.157 19.000 0.210 0.000 0.822 161 A HN 0.393 nan 8.150 nan 0.000 0.444 162 L N -0.998 120.315 121.223 0.150 0.000 2.141 162 L HA -0.168 4.170 4.340 -0.003 0.000 0.209 162 L C 2.561 179.503 176.870 0.120 0.000 1.094 162 L CA 1.676 56.591 54.840 0.125 0.000 0.763 162 L CB -0.343 41.762 42.059 0.077 0.000 0.908 162 L HN 0.370 nan 8.230 nan 0.000 0.437 163 K N 0.315 120.778 120.400 0.104 0.000 2.062 163 K HA -0.088 4.230 4.320 -0.003 0.000 0.205 163 K C 1.843 178.487 176.600 0.073 0.000 1.051 163 K CA 1.291 57.623 56.287 0.075 0.000 0.941 163 K CB -0.407 32.129 32.500 0.060 0.000 0.719 163 K HN 0.007 nan 8.250 nan 0.000 0.440 164 V N 1.628 121.602 119.914 0.100 0.000 2.343 164 V HA -0.250 3.868 4.120 -0.003 0.000 0.247 164 V C 2.223 178.331 176.094 0.023 0.000 1.051 164 V CA 2.160 64.482 62.300 0.037 0.000 1.036 164 V CB -0.842 31.011 31.823 0.049 0.000 0.654 164 V HN 0.512 nan 8.190 nan 0.000 0.451 165 N N 0.277 119.110 118.700 0.221 0.000 2.120 165 N HA -0.228 4.511 4.740 -0.003 0.000 0.188 165 N C 1.927 177.514 175.510 0.129 0.000 1.024 165 N CA 1.991 55.216 53.050 0.292 0.000 0.852 165 N CB -0.219 38.477 38.487 0.348 0.000 1.003 165 N HN 0.623 nan 8.380 nan 0.000 0.424 166 E N -0.389 119.865 120.200 0.090 0.000 2.058 166 E HA -0.152 4.196 4.350 -0.003 0.000 0.194 166 E C 1.756 178.368 176.600 0.020 0.000 0.997 166 E CA 1.471 57.902 56.400 0.051 0.000 0.801 166 E CB -0.030 29.696 29.700 0.043 0.000 0.746 166 E HN 0.200 nan 8.360 nan 0.000 0.450 167 V N 1.441 121.354 119.914 -0.001 0.000 2.261 167 V HA -0.268 3.851 4.120 -0.003 0.000 0.246 167 V C 2.518 178.570 176.094 -0.071 0.000 1.047 167 V CA 1.613 63.889 62.300 -0.040 0.000 1.015 167 V CB -0.485 31.305 31.823 -0.055 0.000 0.642 167 V HN 0.336 nan 8.190 nan 0.000 0.446 168 L N -0.302 120.875 121.223 -0.077 0.000 2.056 168 L HA -0.173 4.166 4.340 -0.003 0.000 0.207 168 L C 2.593 179.514 176.870 0.085 0.000 1.078 168 L CA 1.840 56.641 54.840 -0.064 0.000 0.749 168 L CB -0.684 41.314 42.059 -0.102 0.000 0.901 168 L HN 0.305 nan 8.230 nan 0.000 0.433 169 K N 0.884 121.341 120.400 0.095 0.000 2.063 169 K HA -0.262 4.057 4.320 -0.003 0.000 0.208 169 K C 2.253 178.903 176.600 0.082 0.000 1.048 169 K CA 1.690 58.046 56.287 0.114 0.000 0.928 169 K CB 0.015 32.564 32.500 0.081 0.000 0.713 169 K HN 0.113 nan 8.250 nan 0.000 0.442 170 K N 0.451 120.869 120.400 0.031 0.000 2.025 170 K HA -0.154 4.164 4.320 -0.003 0.000 0.207 170 K C 2.191 178.775 176.600 -0.026 0.000 1.049 170 K CA 1.107 57.397 56.287 0.005 0.000 0.933 170 K CB -0.172 32.322 32.500 -0.010 0.000 0.714 170 K HN 0.116 nan 8.250 nan 0.000 0.438 171 L N 0.812 121.981 121.223 -0.091 0.000 2.012 171 L HA -0.128 4.210 4.340 -0.003 0.000 0.210 171 L C 1.872 178.617 176.870 -0.208 0.000 1.073 171 L CA 1.798 56.515 54.840 -0.205 0.000 0.748 171 L CB -0.719 41.121 42.059 -0.365 0.000 0.891 171 L HN 0.144 nan 8.230 nan 0.000 0.431 172 F N 0.033 119.942 119.950 -0.069 0.000 2.206 172 F HA -0.115 4.410 4.527 -0.003 0.000 0.298 172 F C 2.375 178.152 175.800 -0.038 0.000 1.090 172 F CA 1.546 59.509 58.000 -0.062 0.000 1.323 172 F CB -0.791 38.164 39.000 -0.074 0.000 1.028 172 F HN 0.280 nan 8.300 nan 0.000 0.492 173 D N 0.195 120.684 120.400 0.148 0.000 2.144 173 D HA -0.176 4.462 4.640 -0.003 0.000 0.199 173 D C 1.797 178.129 176.300 0.053 0.000 0.984 173 D CA 1.361 55.413 54.000 0.085 0.000 0.834 173 D CB -0.087 40.746 40.800 0.056 0.000 0.955 173 D HN 0.342 nan 8.370 nan 0.000 0.465 174 E N -0.636 119.580 120.200 0.026 0.000 2.268 174 E HA -0.089 4.259 4.350 -0.003 0.000 0.195 174 E C 0.892 177.498 176.600 0.010 0.000 0.995 174 E CA 0.614 57.017 56.400 0.005 0.000 0.836 174 E CB 0.172 29.858 29.700 -0.022 0.000 0.763 174 E HN 0.156 nan 8.360 nan 0.000 0.491 175 K N -0.040 120.377 120.400 0.028 0.000 2.570 175 K HA 0.149 4.467 4.320 -0.003 0.000 0.210 175 K C 0.559 177.202 176.600 0.070 0.000 1.048 175 K CA 0.252 56.562 56.287 0.039 0.000 1.167 175 K CB 0.694 33.214 32.500 0.034 0.000 0.892 175 K HN 0.201 nan 8.250 nan 0.000 0.480 176 G N 1.745 110.584 108.800 0.065 0.000 2.249 176 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.273 176 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.273 176 G C 0.012 174.961 174.900 0.082 0.000 1.036 176 G CA 0.196 45.335 45.100 0.065 0.000 0.824 176 G HN 0.379 nan 8.290 nan 0.000 0.504 177 I N -0.104 120.531 120.570 0.108 0.000 2.533 177 I HA 0.443 4.612 4.170 -0.003 0.000 0.290 177 I C 0.319 176.468 176.117 0.053 0.000 1.056 177 I CA -1.189 60.163 61.300 0.086 0.000 1.057 177 I CB 1.970 40.032 38.000 0.104 0.000 1.240 177 I HN -0.069 nan 8.210 nan 0.000 0.423 178 I N 6.181 126.755 120.570 0.006 0.000 2.325 178 I HA 0.162 4.330 4.170 -0.003 0.000 0.291 178 I C -0.338 175.661 176.117 -0.197 0.000 1.019 178 I CA -0.654 60.620 61.300 -0.044 0.000 1.302 178 I CB 1.334 39.336 38.000 0.003 0.000 1.401 178 I HN 0.313 nan 8.210 nan 0.000 0.485 179 L N 8.746 129.866 121.223 -0.172 0.000 2.334 179 L HA 0.190 4.528 4.340 -0.003 0.000 0.286 179 L C 0.670 177.384 176.870 -0.261 0.000 1.108 179 L CA 0.463 55.164 54.840 -0.233 0.000 0.875 179 L CB 0.870 42.894 42.059 -0.058 0.000 1.246 179 L HN 0.481 nan 8.230 nan 0.000 0.439 180 V N 3.236 122.876 119.914 -0.457 0.000 2.270 180 V HA -0.066 4.052 4.120 -0.003 0.000 0.245 180 V C 0.511 176.393 176.094 -0.353 0.000 1.043 180 V CA 1.881 63.832 62.300 -0.580 0.000 1.014 180 V CB -0.758 30.436 31.823 -1.048 0.000 0.645 180 V HN 0.999 nan 8.190 nan 0.000 0.447 181 D N -2.138 118.112 120.400 -0.251 0.000 2.738 181 D HA 0.466 5.104 4.640 -0.003 0.000 0.308 181 D C -0.851 175.438 176.300 -0.018 0.000 1.311 181 D CA -0.623 53.265 54.000 -0.186 0.000 0.799 181 D CB 1.221 41.880 40.800 -0.235 0.000 1.332 181 D HN 0.169 nan 8.370 nan 0.000 0.441 182 F N -3.077 116.810 119.950 -0.106 0.000 2.807 182 F HA 0.721 5.246 4.527 -0.003 0.000 0.316 182 F C -1.965 173.814 175.800 -0.034 0.000 1.162 182 F CA -1.032 56.921 58.000 -0.078 0.000 0.910 182 F CB 1.561 40.514 39.000 -0.078 0.000 1.314 182 F HN 0.493 nan 8.300 nan 0.000 0.454 183 K N 3.307 123.868 120.400 0.269 0.000 2.443 183 K HA 0.700 5.019 4.320 -0.003 0.000 0.252 183 K C -1.729 175.022 176.600 0.251 0.000 0.933 183 K CA -0.446 55.941 56.287 0.165 0.000 0.792 183 K CB 1.943 34.490 32.500 0.079 0.000 1.185 183 K HN 0.975 nan 8.250 nan 0.000 0.425 184 I N -0.761 119.950 120.570 0.234 0.000 3.002 184 I HA 0.574 4.742 4.170 -0.003 0.000 0.310 184 I C -0.777 175.395 176.117 0.093 0.000 1.087 184 I CA -0.969 60.440 61.300 0.181 0.000 1.017 184 I CB 2.318 40.458 38.000 0.232 0.000 1.226 184 I HN 0.514 nan 8.210 nan 0.000 0.443 185 E N 2.634 122.868 120.200 0.056 0.000 2.222 185 E HA 0.608 4.956 4.350 -0.003 0.000 0.267 185 E C -1.488 175.099 176.600 -0.022 0.000 0.884 185 E CA -0.769 55.632 56.400 0.002 0.000 0.764 185 E CB 2.970 32.664 29.700 -0.010 0.000 1.169 185 E HN 0.398 nan 8.360 nan 0.000 0.413 186 I N 1.476 122.019 120.570 -0.044 0.000 2.493 186 I HA 0.558 4.727 4.170 -0.003 0.000 0.298 186 I C 0.403 176.485 176.117 -0.058 0.000 0.998 186 I CA -0.171 61.099 61.300 -0.049 0.000 1.137 186 I CB 2.060 40.031 38.000 -0.048 0.000 1.310 186 I HN 0.535 nan 8.210 nan 0.000 0.445 187 G N 3.562 112.330 108.800 -0.053 0.000 2.672 187 G HA2 0.599 4.558 3.960 -0.003 0.000 0.292 187 G HA3 0.599 4.558 3.960 -0.003 0.000 0.292 187 G C -1.402 173.482 174.900 -0.026 0.000 1.375 187 G CA -0.800 44.275 45.100 -0.042 0.000 0.890 187 G HN 0.382 nan 8.290 nan 0.000 0.476 188 K N 1.004 121.392 120.400 -0.019 0.000 2.213 188 K HA 0.325 4.643 4.320 -0.003 0.000 0.270 188 K C -0.467 176.132 176.600 -0.003 0.000 1.002 188 K CA -0.657 55.623 56.287 -0.010 0.000 0.868 188 K CB 1.516 34.010 32.500 -0.011 0.000 1.093 188 K HN 0.726 nan 8.250 nan 0.000 0.454 189 D N 1.004 121.406 120.400 0.003 0.000 2.414 189 D HA -0.010 4.628 4.640 -0.003 0.000 0.259 189 D C 0.973 177.275 176.300 0.004 0.000 1.269 189 D CA -0.429 53.575 54.000 0.008 0.000 1.028 189 D CB 0.570 41.377 40.800 0.012 0.000 1.093 189 D HN 0.383 nan 8.370 nan 0.000 0.545 190 R N -0.638 119.865 120.500 0.005 0.000 2.170 190 R HA -0.186 4.153 4.340 -0.003 0.000 0.242 190 R C 1.188 177.489 176.300 0.002 0.000 1.145 190 R CA 1.466 57.568 56.100 0.003 0.000 0.984 190 R CB -0.039 30.262 30.300 0.003 0.000 0.869 190 R HN 0.563 nan 8.270 nan 0.000 0.455 191 E N -1.644 118.557 120.200 0.002 0.000 2.479 191 E HA 0.091 4.440 4.350 -0.003 0.000 0.193 191 E C 0.602 177.203 176.600 0.002 0.000 1.049 191 E CA 0.378 56.779 56.400 0.002 0.000 0.870 191 E CB 0.765 30.467 29.700 0.003 0.000 0.944 191 E HN 0.593 nan 8.360 nan 0.000 0.492 192 G N 1.703 110.504 108.800 0.001 0.000 2.141 192 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.242 192 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.242 192 G C -0.254 174.646 174.900 0.000 0.000 0.982 192 G CA -0.023 45.077 45.100 -0.000 0.000 0.662 192 G HN 0.239 nan 8.290 nan 0.000 0.527 193 N N -0.134 118.567 118.700 0.003 0.000 2.525 193 N HA 0.552 5.290 4.740 -0.003 0.000 0.271 193 N C 0.340 175.852 175.510 0.003 0.000 1.194 193 N CA -0.198 52.855 53.050 0.005 0.000 0.964 193 N CB 0.903 39.395 38.487 0.008 0.000 1.126 193 N HN 0.246 nan 8.380 nan 0.000 0.452 194 L N 2.583 123.808 121.223 0.004 0.000 2.283 194 L HA 0.329 4.667 4.340 -0.003 0.000 0.287 194 L C -0.599 176.274 176.870 0.005 0.000 1.073 194 L CA -0.276 54.564 54.840 -0.000 0.000 0.822 194 L CB -0.049 42.011 42.059 0.001 0.000 1.186 194 L HN 0.313 nan 8.230 nan 0.000 0.436 195 L N 3.932 125.152 121.223 -0.004 0.000 2.346 195 L HA 0.495 4.833 4.340 -0.003 0.000 0.274 195 L C -0.212 176.639 176.870 -0.031 0.000 1.007 195 L CA -1.083 53.754 54.840 -0.005 0.000 0.818 195 L CB 2.406 44.465 42.059 -0.000 0.000 1.284 195 L HN 0.156 nan 8.230 nan 0.000 0.424 196 V N 2.617 122.528 119.914 -0.005 0.000 2.446 196 V HA 0.326 4.444 4.120 -0.003 0.000 0.276 196 V C 0.722 176.716 176.094 -0.166 0.000 1.030 196 V CA 0.222 62.532 62.300 0.015 0.000 1.033 196 V CB 0.490 32.403 31.823 0.151 0.000 0.993 196 V HN 0.970 nan 8.190 nan 0.000 0.477 197 A N 3.693 126.341 122.820 -0.287 0.000 3.521 197 A HA 0.750 5.068 4.320 -0.003 0.000 0.181 197 A C 0.460 177.776 177.584 -0.446 0.000 1.386 197 A CA 0.332 51.843 52.037 -0.878 0.000 0.873 197 A CB 0.131 18.836 19.000 -0.493 0.000 1.634 197 A HN 0.812 nan 8.150 nan 0.000 0.551 198 D N -1.421 118.824 120.400 -0.258 0.000 3.528 198 D HA -0.193 4.446 4.640 -0.003 0.000 0.163 198 D C 0.190 176.745 176.300 0.426 0.000 1.069 198 D CA 2.275 56.354 54.000 0.133 0.000 1.082 198 D CB -0.724 40.117 40.800 0.069 0.000 0.538 198 D HN 0.892 nan 8.370 nan 0.000 0.579 199 E N -0.167 120.220 120.200 0.312 0.000 2.433 199 E HA 0.690 5.038 4.350 -0.003 0.000 0.273 199 E C -0.650 175.978 176.600 0.048 0.000 0.950 199 E CA -0.908 55.691 56.400 0.333 0.000 0.796 199 E CB 1.633 31.542 29.700 0.348 0.000 1.330 199 E HN 0.447 nan 8.360 nan 0.000 0.455 200 I N 2.143 122.610 120.570 -0.172 0.000 2.542 200 I HA 0.285 4.454 4.170 -0.003 0.000 0.278 200 I C -0.835 175.161 176.117 -0.202 0.000 1.069 200 I CA -0.333 60.811 61.300 -0.260 0.000 1.100 200 I CB 1.388 39.077 38.000 -0.519 0.000 1.204 200 I HN 0.749 nan 8.210 nan 0.000 0.470 201 S N 4.387 120.019 115.700 -0.114 0.000 2.705 201 S HA 0.601 5.069 4.470 -0.003 0.000 0.280 201 S C -2.614 171.858 174.600 -0.214 0.000 1.174 201 S CA -1.295 56.815 58.200 -0.149 0.000 0.823 201 S CB 2.096 65.254 63.200 -0.070 0.000 1.162 201 S HN 0.121 nan 8.310 nan 0.000 0.487 202 P HA 0.044 nan 4.420 nan 0.000 0.226 202 P C 0.181 177.297 177.300 -0.307 0.000 1.146 202 P CA 1.084 63.854 63.100 -0.550 0.000 0.773 202 P CB -0.090 30.817 31.700 -1.321 0.000 0.772 203 D N -1.974 118.329 120.400 -0.162 0.000 2.277 203 D HA -0.049 4.590 4.640 -0.003 0.000 0.208 203 D C 1.546 177.870 176.300 0.040 0.000 0.962 203 D CA 1.316 55.342 54.000 0.043 0.000 0.865 203 D CB -0.292 40.565 40.800 0.096 0.000 0.939 203 D HN 0.225 nan 8.370 nan 0.000 0.510 204 T N -3.419 111.136 114.554 0.001 0.000 3.040 204 T HA 0.361 4.710 4.350 -0.003 0.000 0.266 204 T C 0.568 175.289 174.700 0.035 0.000 1.005 204 T CA -0.357 61.762 62.100 0.033 0.000 0.906 204 T CB 0.357 69.253 68.868 0.047 0.000 1.082 204 T HN -0.143 nan 8.240 nan 0.000 0.531 205 M N 1.085 120.668 119.600 -0.029 0.000 2.572 205 M HA 0.521 4.999 4.480 -0.003 0.000 0.299 205 M C -0.673 175.567 176.300 -0.099 0.000 1.205 205 M CA -0.820 54.450 55.300 -0.050 0.000 0.876 205 M CB 3.010 35.518 32.600 -0.153 0.000 1.728 205 M HN -0.159 nan 8.290 nan 0.000 0.458 206 R N 2.257 122.676 120.500 -0.135 0.000 2.255 206 R HA 0.700 5.038 4.340 -0.003 0.000 0.326 206 R C -1.558 174.545 176.300 -0.329 0.000 0.986 206 R CA -0.407 55.588 56.100 -0.175 0.000 0.847 206 R CB 0.910 31.081 30.300 -0.214 0.000 1.111 206 R HN 0.601 nan 8.270 nan 0.000 0.452 207 L N 3.770 124.858 121.223 -0.225 0.000 2.376 207 L HA 0.526 4.865 4.340 -0.003 0.000 0.275 207 L C -1.027 175.899 176.870 0.093 0.000 0.987 207 L CA -0.858 53.833 54.840 -0.249 0.000 0.828 207 L CB 1.469 43.325 42.059 -0.338 0.000 1.249 207 L HN 0.363 nan 8.230 nan 0.000 0.409 208 W N 1.025 122.260 121.300 -0.108 0.000 2.666 208 W HA 0.314 4.973 4.660 -0.002 0.000 0.334 208 W C -0.031 176.460 176.519 -0.047 0.000 1.051 208 W CA -1.518 55.792 57.345 -0.059 0.000 1.224 208 W CB 1.349 30.784 29.460 -0.041 0.000 1.405 208 W HN 0.427 nan 8.180 nan 0.000 0.513 209 D N 1.687 122.200 120.400 0.190 0.000 2.455 209 D HA -0.019 4.620 4.640 -0.003 0.000 0.241 209 D C 1.316 177.688 176.300 0.119 0.000 1.138 209 D CA 0.579 54.645 54.000 0.110 0.000 0.877 209 D CB 1.242 42.083 40.800 0.067 0.000 1.187 209 D HN 0.384 nan 8.370 nan 0.000 0.451 210 K N 2.337 122.794 120.400 0.094 0.000 2.032 210 K HA -0.197 4.122 4.320 -0.003 0.000 0.209 210 K C 1.495 178.136 176.600 0.069 0.000 1.048 210 K CA 1.411 57.750 56.287 0.087 0.000 0.927 210 K CB 0.110 32.650 32.500 0.067 0.000 0.712 210 K HN 0.558 nan 8.250 nan 0.000 0.441 211 E N -0.908 119.321 120.200 0.050 0.000 2.015 211 E HA -0.148 4.200 4.350 -0.003 0.000 0.191 211 E C 1.936 178.549 176.600 0.022 0.000 0.991 211 E CA 1.897 58.317 56.400 0.033 0.000 0.802 211 E CB 0.053 29.768 29.700 0.025 0.000 0.759 211 E HN 0.524 nan 8.360 nan 0.000 0.447 212 T N -2.678 111.885 114.554 0.015 0.000 3.051 212 T HA 0.119 4.467 4.350 -0.003 0.000 0.255 212 T C 0.847 175.524 174.700 -0.039 0.000 1.085 212 T CA -0.042 62.052 62.100 -0.011 0.000 1.109 212 T CB 0.191 69.050 68.868 -0.015 0.000 0.921 212 T HN 0.091 nan 8.240 nan 0.000 0.488 213 R N 1.066 121.560 120.500 -0.010 0.000 3.776 213 R HA -0.101 4.237 4.340 -0.003 0.000 0.312 213 R C -1.301 174.878 176.300 -0.201 0.000 1.181 213 R CA 0.637 56.702 56.100 -0.058 0.000 0.836 213 R CB -2.179 28.034 30.300 -0.145 0.000 1.324 213 R HN 0.480 nan 8.270 nan 0.000 0.501 214 D N 0.422 120.769 120.400 -0.088 0.000 2.414 214 D HA 0.124 4.762 4.640 -0.003 0.000 0.242 214 D C 0.415 176.679 176.300 -0.060 0.000 1.129 214 D CA 0.150 54.095 54.000 -0.092 0.000 0.885 214 D CB 0.904 41.689 40.800 -0.025 0.000 1.198 214 D HN -0.126 nan 8.370 nan 0.000 0.437 215 V N 3.716 123.583 119.914 -0.079 0.000 2.555 215 V HA 0.071 4.190 4.120 -0.003 0.000 0.286 215 V C 1.293 177.462 176.094 0.126 0.000 1.044 215 V CA -0.002 62.332 62.300 0.057 0.000 1.026 215 V CB 0.908 32.749 31.823 0.030 0.000 0.981 215 V HN 0.424 nan 8.190 nan 0.000 0.480 216 L N 3.463 124.794 121.223 0.181 0.000 2.858 216 L HA 0.289 4.628 4.340 -0.003 0.000 0.251 216 L C 0.528 177.504 176.870 0.175 0.000 1.149 216 L CA -0.135 54.794 54.840 0.148 0.000 0.955 216 L CB 0.157 42.267 42.059 0.085 0.000 1.289 216 L HN 0.824 nan 8.230 nan 0.000 0.542 217 D N -1.681 118.830 120.400 0.186 0.000 2.588 217 D HA 0.125 4.763 4.640 -0.003 0.000 0.268 217 D C 0.887 177.401 176.300 0.356 0.000 1.176 217 D CA -0.835 53.272 54.000 0.178 0.000 1.080 217 D CB 0.846 41.680 40.800 0.057 0.000 1.186 217 D HN -0.230 nan 8.370 nan 0.000 0.619 218 K N -0.864 119.742 120.400 0.343 0.000 2.362 218 K HA -0.187 4.131 4.320 -0.003 0.000 0.202 218 K C 0.685 177.454 176.600 0.282 0.000 1.045 218 K CA 1.094 57.602 56.287 0.368 0.000 0.936 218 K CB -0.152 32.532 32.500 0.307 0.000 0.747 218 K HN 0.330 nan 8.250 nan 0.000 0.467 219 D N -0.027 120.502 120.400 0.215 0.000 2.218 219 D HA -0.129 4.509 4.640 -0.003 0.000 0.204 219 D C 1.609 177.989 176.300 0.132 0.000 0.976 219 D CA 0.734 54.830 54.000 0.160 0.000 0.853 219 D CB 0.101 40.998 40.800 0.162 0.000 0.939 219 D HN 0.026 nan 8.370 nan 0.000 0.481 220 V N 0.565 120.576 119.914 0.162 0.000 2.407 220 V HA -0.224 3.895 4.120 -0.003 0.000 0.248 220 V C 2.050 178.220 176.094 0.127 0.000 1.055 220 V CA 1.193 63.564 62.300 0.118 0.000 1.049 220 V CB -0.467 31.427 31.823 0.119 0.000 0.662 220 V HN 0.138 nan 8.190 nan 0.000 0.455 221 F N 1.052 121.009 119.950 0.012 0.000 2.219 221 F HA 0.021 4.546 4.527 -0.003 0.000 0.294 221 F C 2.523 178.327 175.800 0.007 0.000 1.086 221 F CA 1.228 59.220 58.000 -0.013 0.000 1.330 221 F CB -0.311 38.672 39.000 -0.027 0.000 1.047 221 F HN -0.084 nan 8.300 nan 0.000 0.495 222 R N 0.557 121.014 120.500 -0.072 0.000 2.083 222 R HA -0.115 4.223 4.340 -0.003 0.000 0.237 222 R C 1.436 177.632 176.300 -0.173 0.000 1.137 222 R CA 1.739 57.737 56.100 -0.170 0.000 0.951 222 R CB -0.413 29.888 30.300 0.002 0.000 0.851 222 R HN 0.286 nan 8.270 nan 0.000 0.434 223 K N 0.726 121.076 120.400 -0.085 0.000 2.397 223 K HA 0.063 4.381 4.320 -0.003 0.000 0.202 223 K C -0.723 175.835 176.600 -0.070 0.000 1.022 223 K CA -0.120 56.126 56.287 -0.069 0.000 1.141 223 K CB 0.605 33.089 32.500 -0.027 0.000 0.857 223 K HN 0.084 nan 8.250 nan 0.000 0.514 224 D N 1.657 122.001 120.400 -0.093 0.000 2.890 224 D HA -0.194 4.445 4.640 -0.003 0.000 0.226 224 D C 0.456 176.740 176.300 -0.027 0.000 1.207 224 D CA 0.632 54.596 54.000 -0.061 0.000 0.764 224 D CB -0.964 39.791 40.800 -0.076 0.000 0.948 224 D HN 0.328 nan 8.370 nan 0.000 0.404 225 L N -0.741 120.478 121.223 -0.006 0.000 2.529 225 L HA 0.296 4.634 4.340 -0.003 0.000 0.223 225 L C 1.702 178.571 176.870 -0.002 0.000 1.113 225 L CA 0.772 55.608 54.840 -0.007 0.000 0.861 225 L CB 0.183 42.241 42.059 -0.002 0.000 1.012 225 L HN 0.511 nan 8.230 nan 0.000 0.461 226 G N -0.833 107.972 108.800 0.009 0.000 2.403 226 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.223 226 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.223 226 G C -1.685 173.222 174.900 0.012 0.000 1.287 226 G CA -0.662 44.443 45.100 0.007 0.000 0.982 226 G HN -0.114 nan 8.290 nan 0.000 0.471 227 D N 1.110 121.513 120.400 0.004 0.000 2.402 227 D HA 0.303 4.941 4.640 -0.003 0.000 0.235 227 D C 1.605 177.887 176.300 -0.030 0.000 1.226 227 D CA 0.316 54.310 54.000 -0.010 0.000 0.918 227 D CB 1.277 42.073 40.800 -0.007 0.000 1.043 227 D HN 0.324 nan 8.370 nan 0.000 0.506 228 V N 6.119 125.991 119.914 -0.070 0.000 2.295 228 V HA -0.232 3.887 4.120 -0.003 0.000 0.246 228 V C 2.090 177.982 176.094 -0.337 0.000 1.049 228 V CA 1.213 63.401 62.300 -0.187 0.000 1.024 228 V CB -0.248 31.412 31.823 -0.271 0.000 0.648 228 V HN 0.563 nan 8.190 nan 0.000 0.447 229 I N 0.792 121.190 120.570 -0.288 0.000 2.226 229 I HA -0.187 3.981 4.170 -0.003 0.000 0.245 229 I C 2.787 178.880 176.117 -0.041 0.000 1.100 229 I CA 1.987 63.162 61.300 -0.209 0.000 1.374 229 I CB -1.897 36.030 38.000 -0.121 0.000 1.057 229 I HN 0.413 nan 8.210 nan 0.000 0.413 230 A N 0.528 123.336 122.820 -0.020 0.000 1.972 230 A HA -0.181 4.137 4.320 -0.003 0.000 0.219 230 A C 2.256 179.874 177.584 0.057 0.000 1.169 230 A CA 1.354 53.404 52.037 0.023 0.000 0.635 230 A CB -0.291 18.718 19.000 0.015 0.000 0.810 230 A HN 0.237 nan 8.150 nan 0.000 0.446 231 K N -1.048 119.396 120.400 0.075 0.000 2.076 231 K HA -0.040 4.279 4.320 -0.003 0.000 0.204 231 K C 1.775 178.510 176.600 0.224 0.000 1.051 231 K CA 1.048 57.416 56.287 0.134 0.000 0.949 231 K CB -0.712 31.878 32.500 0.150 0.000 0.726 231 K HN 0.556 nan 8.250 nan 0.000 0.443 232 Y N 1.591 121.889 120.300 -0.004 0.000 2.165 232 Y HA -0.131 4.418 4.550 -0.003 0.000 0.286 232 Y C 2.521 178.399 175.900 -0.037 0.000 1.155 232 Y CA 0.970 59.055 58.100 -0.024 0.000 1.164 232 Y CB -0.558 37.880 38.460 -0.036 0.000 0.978 232 Y HN 0.087 nan 8.280 nan 0.000 0.513 233 R N 0.273 120.860 120.500 0.146 0.000 2.120 233 R HA -0.142 4.196 4.340 -0.003 0.000 0.234 233 R C 2.130 178.457 176.300 0.045 0.000 1.123 233 R CA 1.323 57.461 56.100 0.062 0.000 0.975 233 R CB -0.428 29.907 30.300 0.059 0.000 0.866 233 R HN 0.328 nan 8.270 nan 0.000 0.446 234 I N 0.130 120.737 120.570 0.061 0.000 2.286 234 I HA -0.262 3.907 4.170 -0.003 0.000 0.248 234 I C 2.110 178.252 176.117 0.042 0.000 1.115 234 I CA 0.974 62.303 61.300 0.049 0.000 1.392 234 I CB -0.131 37.902 38.000 0.055 0.000 1.065 234 I HN 0.052 nan 8.210 nan 0.000 0.418 235 V N 1.135 121.073 119.914 0.040 0.000 2.261 235 V HA -0.318 3.800 4.120 -0.003 0.000 0.246 235 V C 2.757 178.862 176.094 0.019 0.000 1.047 235 V CA 2.089 64.412 62.300 0.039 0.000 1.015 235 V CB -1.120 30.697 31.823 -0.010 0.000 0.642 235 V HN 0.500 nan 8.190 nan 0.000 0.446 236 A N -0.445 122.358 122.820 -0.029 0.000 1.908 236 A HA -0.305 4.013 4.320 -0.003 0.000 0.218 236 A C 2.294 179.854 177.584 -0.041 0.000 1.181 236 A CA 2.169 54.163 52.037 -0.072 0.000 0.627 236 A CB -0.585 18.341 19.000 -0.124 0.000 0.818 236 A HN 0.652 nan 8.150 nan 0.000 0.445 237 E N -0.653 119.540 120.200 -0.012 0.000 2.058 237 E HA -0.242 4.107 4.350 -0.003 0.000 0.194 237 E C 2.218 178.819 176.600 0.002 0.000 0.997 237 E CA 1.099 57.501 56.400 0.002 0.000 0.801 237 E CB -0.080 29.630 29.700 0.018 0.000 0.746 237 E HN 0.366 nan 8.360 nan 0.000 0.450 238 R N 0.179 120.688 120.500 0.015 0.000 2.096 238 R HA -0.081 4.258 4.340 -0.003 0.000 0.235 238 R C 2.352 178.646 176.300 -0.010 0.000 1.127 238 R CA 0.770 56.882 56.100 0.020 0.000 0.968 238 R CB -0.587 29.748 30.300 0.058 0.000 0.861 238 R HN 0.347 nan 8.270 nan 0.000 0.440 239 L N -0.023 121.181 121.223 -0.032 0.000 2.610 239 L HA 0.090 4.428 4.340 -0.003 0.000 0.232 239 L C 0.957 177.779 176.870 -0.079 0.000 1.149 239 L CA 0.557 55.342 54.840 -0.091 0.000 0.872 239 L CB -0.255 41.723 42.059 -0.136 0.000 0.992 239 L HN 0.372 nan 8.230 nan 0.000 0.447 240 G N 0.314 109.086 108.800 -0.047 0.000 2.176 240 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.252 240 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.252 240 G C 0.595 175.477 174.900 -0.031 0.000 1.024 240 G CA 0.244 45.325 45.100 -0.033 0.000 0.755 240 G HN 0.382 nan 8.290 nan 0.000 0.507 241 L N -1.114 120.083 121.223 -0.043 0.000 2.592 241 L HA 0.434 4.773 4.340 -0.003 0.000 0.227 241 L C 1.427 178.298 176.870 0.002 0.000 1.127 241 L CA 0.151 54.967 54.840 -0.041 0.000 0.884 241 L CB -0.086 41.912 42.059 -0.101 0.000 1.065 241 L HN 0.251 nan 8.230 nan 0.000 0.457 242 L N 0.000 121.231 121.223 0.014 0.000 2.949 242 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 242 L CA 0.000 54.870 54.840 0.050 0.000 0.813 242 L CB 0.000 42.087 42.059 0.048 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502