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 2xqw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDAERLKHL IVTPSGAGEQ NMIGMTPTVI AVHYLDETEQ WEKFGLEKRQ DATA SEQUENCE GALELIKKGY TQQLAFRQPS SAFAAFVKRA PSTWLTAYVV KVFSLAVNLI DATA SEQUENCE AIDSQVLcGA VKWLILEKQK PDGVFQEDAP VIHQEMIGGL RNNNEKDMAL DATA SEQUENCE TAFVLISLQE AKDIcEEQVN SLPGSITKAG DFLEANYMNL QRSYTVAIAG DATA SEQUENCE YALAQMGRLK GPLLNKFLTT AKDKNRWEDP GKQLYNVEAT SYALLALLQL DATA SEQUENCE KDFDFVPPVV RWLNEQRYYG GGYGSTQATF MVFQALAQYQ KDAP 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 0.000 176.443 176.300 0.239 0.000 1.140 1 M CA 0.000 55.435 55.300 0.225 0.000 0.988 1 M CB 0.000 32.680 32.600 0.133 0.000 1.302 2 L N 3.724 125.141 121.223 0.323 0.000 2.477 2 L HA 0.148 4.492 4.340 0.007 0.000 0.272 2 L C 0.218 177.303 176.870 0.359 0.000 1.157 2 L CA 0.045 55.059 54.840 0.291 0.000 0.889 2 L CB 0.205 42.363 42.059 0.164 0.000 1.158 2 L HN 0.631 nan 8.230 nan 0.000 0.473 3 D N 2.661 123.234 120.400 0.288 0.000 2.417 3 D HA 0.144 4.788 4.640 0.007 0.000 0.250 3 D C 1.091 177.507 176.300 0.192 0.000 1.166 3 D CA 0.479 54.597 54.000 0.198 0.000 0.881 3 D CB 1.543 42.424 40.800 0.136 0.000 1.164 3 D HN 0.585 nan 8.370 nan 0.000 0.467 4 A N 4.009 126.920 122.820 0.150 0.000 1.954 4 A HA -0.311 4.013 4.320 0.007 0.000 0.222 4 A C 1.957 179.683 177.584 0.237 0.000 1.199 4 A CA 2.098 54.228 52.037 0.155 0.000 0.657 4 A CB -0.759 18.325 19.000 0.140 0.000 0.823 4 A HN 0.736 nan 8.150 nan 0.000 0.463 5 E N -0.665 119.624 120.200 0.148 0.000 2.265 5 E HA -0.089 4.266 4.350 0.007 0.000 0.196 5 E C 1.832 178.459 176.600 0.045 0.000 0.996 5 E CA 0.632 57.076 56.400 0.073 0.000 0.832 5 E CB -0.034 29.673 29.700 0.011 0.000 0.756 5 E HN 0.438 nan 8.360 nan 0.000 0.491 6 R N -0.301 120.218 120.500 0.033 0.000 2.320 6 R HA 0.111 4.455 4.340 0.007 0.000 0.211 6 R C 0.725 177.083 176.300 0.097 0.000 0.931 6 R CA 0.298 56.335 56.100 -0.104 0.000 1.071 6 R CB 0.273 30.331 30.300 -0.403 0.000 1.025 6 R HN 0.272 nan 8.270 nan 0.000 0.495 7 L N -1.144 120.169 121.223 0.151 0.000 2.966 7 L HA 0.189 4.533 4.340 0.007 0.000 0.262 7 L C 2.308 179.178 176.870 -0.000 0.000 1.165 7 L CA 0.117 54.964 54.840 0.011 0.000 0.978 7 L CB 0.079 42.072 42.059 -0.110 0.000 1.337 7 L HN -0.097 nan 8.230 nan 0.000 0.563 8 K N 0.662 121.190 120.400 0.213 0.000 2.218 8 K HA -0.215 4.109 4.320 0.007 0.000 0.205 8 K C 1.843 178.515 176.600 0.119 0.000 1.046 8 K CA 2.039 58.458 56.287 0.220 0.000 0.933 8 K CB -1.305 31.245 32.500 0.083 0.000 0.728 8 K HN 0.729 nan 8.250 nan 0.000 0.454 9 H N -0.739 118.355 119.070 0.040 0.000 2.529 9 H HA 0.150 4.710 4.556 0.008 0.000 0.277 9 H C 1.692 177.030 175.328 0.017 0.000 0.999 9 H CA 0.838 56.900 56.048 0.023 0.000 1.256 9 H CB -0.245 29.519 29.762 0.004 0.000 1.402 9 H HN 0.388 nan 8.280 nan 0.000 0.566 10 L N 1.008 121.898 121.223 -0.554 0.000 2.552 10 L HA 0.140 4.484 4.340 0.007 0.000 0.227 10 L C 0.790 177.567 176.870 -0.155 0.000 1.146 10 L CA 0.201 54.799 54.840 -0.402 0.000 0.858 10 L CB 0.003 41.733 42.059 -0.549 0.000 0.969 10 L HN 0.110 nan 8.230 nan 0.000 0.451 11 I N 2.035 122.564 120.570 -0.068 0.000 2.260 11 I HA 0.085 4.259 4.170 0.007 0.000 0.297 11 I C -0.049 176.094 176.117 0.044 0.000 1.143 11 I CA -0.254 61.057 61.300 0.019 0.000 1.271 11 I CB 0.252 38.311 38.000 0.098 0.000 1.461 11 I HN -0.111 nan 8.210 nan 0.000 0.530 12 V N 2.234 122.173 119.914 0.041 0.000 2.919 12 V HA 0.665 4.790 4.120 0.007 0.000 0.316 12 V C 0.180 176.311 176.094 0.060 0.000 1.077 12 V CA -0.557 61.777 62.300 0.056 0.000 0.977 12 V CB 1.858 33.718 31.823 0.061 0.000 1.039 12 V HN 0.626 nan 8.190 nan 0.000 0.441 13 T N 2.039 116.629 114.554 0.061 0.000 2.771 13 T HA 0.661 5.015 4.350 0.007 0.000 0.291 13 T C -2.320 172.418 174.700 0.064 0.000 0.954 13 T CA -1.440 60.697 62.100 0.061 0.000 1.045 13 T CB 0.879 69.780 68.868 0.056 0.000 0.917 13 T HN 0.811 nan 8.240 nan 0.000 0.484 14 P HA 0.412 nan 4.420 nan 0.000 0.275 14 P C -0.715 176.627 177.300 0.070 0.000 1.227 14 P CA -0.318 62.825 63.100 0.072 0.000 0.781 14 P CB 0.936 32.686 31.700 0.085 0.000 0.906 15 S N 0.329 116.066 115.700 0.063 0.000 2.656 15 S HA 0.861 5.335 4.470 0.007 0.000 0.273 15 S C -0.109 174.521 174.600 0.050 0.000 1.168 15 S CA -0.111 58.130 58.200 0.069 0.000 0.817 15 S CB 1.297 64.537 63.200 0.067 0.000 1.146 15 S HN 0.931 nan 8.310 nan 0.000 0.475 16 G N 0.302 109.143 108.800 0.069 0.000 2.582 16 G HA2 0.444 4.408 3.960 0.007 0.000 0.222 16 G HA3 0.444 4.408 3.960 0.007 0.000 0.222 16 G C 0.154 175.048 174.900 -0.010 0.000 1.311 16 G CA -0.093 45.028 45.100 0.034 0.000 0.915 16 G HN 1.861 nan 8.290 nan 0.000 0.528 17 A N -1.210 121.482 122.820 -0.214 0.000 2.710 17 A HA 0.791 5.115 4.320 0.007 0.000 0.253 17 A C 2.273 179.111 177.584 -1.243 0.000 1.658 17 A CA 1.103 52.692 52.037 -0.747 0.000 0.851 17 A CB -0.524 17.966 19.000 -0.850 0.000 1.658 17 A HN 2.446 nan 8.150 nan 0.000 0.585 18 G N -1.423 106.292 108.800 -1.808 0.000 2.448 18 G HA2 -0.084 3.880 3.960 0.007 0.000 0.219 18 G HA3 -0.084 3.880 3.960 0.007 0.000 0.219 18 G C 1.134 175.739 174.900 -0.492 0.000 1.127 18 G CA 1.312 45.712 45.100 -1.166 0.000 0.766 18 G HN 0.758 nan 8.290 nan 0.000 0.552 19 E N -0.521 119.410 120.200 -0.449 0.000 2.132 19 E HA 0.029 4.383 4.350 0.007 0.000 0.193 19 E C 2.546 178.976 176.600 -0.284 0.000 0.951 19 E CA 0.088 56.329 56.400 -0.264 0.000 0.843 19 E CB -0.016 29.556 29.700 -0.214 0.000 0.807 19 E HN 0.352 nan 8.360 nan 0.000 0.467 20 Q N 0.804 120.383 119.800 -0.368 0.000 2.170 20 Q HA -0.168 4.176 4.340 0.007 0.000 0.203 20 Q C 1.894 177.820 176.000 -0.125 0.000 0.976 20 Q CA 1.190 56.823 55.803 -0.283 0.000 0.858 20 Q CB -0.116 28.490 28.738 -0.219 0.000 0.907 20 Q HN 0.105 nan 8.270 nan 0.000 0.433 21 N N -0.043 118.589 118.700 -0.114 0.000 2.166 21 N HA -0.152 4.592 4.740 0.007 0.000 0.186 21 N C 1.544 177.075 175.510 0.035 0.000 1.019 21 N CA 1.212 54.259 53.050 -0.006 0.000 0.856 21 N CB 0.114 38.629 38.487 0.045 0.000 0.993 21 N HN 0.092 nan 8.380 nan 0.000 0.426 22 M N 0.028 119.638 119.600 0.017 0.000 2.254 22 M HA 0.015 4.499 4.480 0.007 0.000 0.265 22 M C 1.928 178.318 176.300 0.150 0.000 1.066 22 M CA 0.800 56.159 55.300 0.098 0.000 1.123 22 M CB -0.824 31.848 32.600 0.121 0.000 1.388 22 M HN 0.261 nan 8.290 nan 0.000 0.425 23 I N -0.220 120.389 120.570 0.065 0.000 2.226 23 I HA -0.208 3.966 4.170 0.007 0.000 0.245 23 I C 2.440 178.611 176.117 0.091 0.000 1.100 23 I CA 1.428 62.765 61.300 0.062 0.000 1.374 23 I CB -0.766 37.209 38.000 -0.041 0.000 1.057 23 I HN 0.323 nan 8.210 nan 0.000 0.413 24 G N -0.038 108.805 108.800 0.071 0.000 2.408 24 G HA2 -0.201 3.764 3.960 0.007 0.000 0.215 24 G HA3 -0.201 3.764 3.960 0.007 0.000 0.215 24 G C 1.718 176.678 174.900 0.099 0.000 1.156 24 G CA 0.165 45.313 45.100 0.081 0.000 0.793 24 G HN 0.210 nan 8.290 nan 0.000 0.535 25 M N 0.720 120.390 119.600 0.116 0.000 2.117 25 M HA -0.085 4.399 4.480 0.007 0.000 0.262 25 M C 2.676 179.068 176.300 0.152 0.000 1.065 25 M CA 1.777 57.156 55.300 0.132 0.000 1.114 25 M CB -0.366 32.327 32.600 0.154 0.000 1.361 25 M HN 0.222 nan 8.290 nan 0.000 0.408 26 T N 1.140 115.816 114.554 0.203 0.000 2.565 26 T HA -0.162 4.192 4.350 0.007 0.000 0.265 26 T C -0.835 173.986 174.700 0.201 0.000 1.082 26 T CA 2.097 64.369 62.100 0.286 0.000 1.173 26 T CB -1.767 67.333 68.868 0.387 0.000 0.864 26 T HN 0.326 nan 8.240 nan 0.000 0.425 27 P HA -0.063 nan 4.420 nan 0.000 0.215 27 P C 1.660 178.931 177.300 -0.049 0.000 1.157 27 P CA 1.403 64.512 63.100 0.015 0.000 0.868 27 P CB -0.371 31.330 31.700 0.001 0.000 0.788 28 T N -0.887 113.669 114.554 0.003 0.000 2.746 28 T HA -0.090 4.264 4.350 0.007 0.000 0.267 28 T C 1.877 176.583 174.700 0.010 0.000 1.039 28 T CA 1.150 63.250 62.100 -0.001 0.000 1.142 28 T CB -1.083 67.809 68.868 0.039 0.000 0.866 28 T HN -0.102 nan 8.240 nan 0.000 0.444 29 V N 0.969 120.911 119.914 0.047 0.000 2.307 29 V HA -0.073 4.051 4.120 0.007 0.000 0.245 29 V C 2.330 178.433 176.094 0.016 0.000 1.045 29 V CA 1.225 63.558 62.300 0.056 0.000 1.024 29 V CB -0.456 31.434 31.823 0.111 0.000 0.651 29 V HN 0.342 nan 8.190 nan 0.000 0.449 30 I N 0.188 120.736 120.570 -0.037 0.000 2.546 30 I HA -0.041 4.133 4.170 0.007 0.000 0.255 30 I C 2.302 178.357 176.117 -0.103 0.000 1.163 30 I CA 1.302 62.528 61.300 -0.123 0.000 1.457 30 I CB -0.456 37.400 38.000 -0.239 0.000 1.092 30 I HN 0.172 nan 8.210 nan 0.000 0.434 31 A N -0.443 122.256 122.820 -0.203 0.000 1.873 31 A HA -0.135 4.189 4.320 0.007 0.000 0.215 31 A C 2.352 179.840 177.584 -0.159 0.000 1.186 31 A CA 1.960 53.814 52.037 -0.305 0.000 0.616 31 A CB -1.140 17.648 19.000 -0.352 0.000 0.823 31 A HN 0.238 nan 8.150 nan 0.000 0.442 32 V N -0.175 119.728 119.914 -0.018 0.000 2.407 32 V HA -0.290 3.834 4.120 0.007 0.000 0.248 32 V C 2.473 178.663 176.094 0.160 0.000 1.055 32 V CA 2.555 64.948 62.300 0.154 0.000 1.049 32 V CB -1.060 30.873 31.823 0.184 0.000 0.662 32 V HN 0.852 nan 8.190 nan 0.000 0.455 33 H N -0.711 118.369 119.070 0.017 0.000 2.293 33 H HA -0.251 4.309 4.556 0.006 0.000 0.300 33 H C 2.143 177.492 175.328 0.034 0.000 1.082 33 H CA 2.472 58.531 56.048 0.018 0.000 1.308 33 H CB -0.440 29.303 29.762 -0.032 0.000 1.375 33 H HN 0.461 nan 8.280 nan 0.000 0.495 34 Y N 0.458 120.648 120.300 -0.183 0.000 2.181 34 Y HA -0.153 4.400 4.550 0.006 0.000 0.288 34 Y C 2.324 178.082 175.900 -0.237 0.000 1.146 34 Y CA 1.717 59.695 58.100 -0.203 0.000 1.164 34 Y CB -0.342 38.081 38.460 -0.063 0.000 0.982 34 Y HN 0.227 nan 8.280 nan 0.000 0.515 35 L N -0.460 120.608 121.223 -0.258 0.000 2.093 35 L HA -0.215 4.129 4.340 0.007 0.000 0.208 35 L C 2.025 178.703 176.870 -0.320 0.000 1.085 35 L CA 1.377 55.889 54.840 -0.547 0.000 0.755 35 L CB -0.586 40.758 42.059 -1.193 0.000 0.904 35 L HN 0.183 nan 8.230 nan 0.000 0.435 36 D N -0.087 120.322 120.400 0.016 0.000 2.097 36 D HA -0.161 4.484 4.640 0.007 0.000 0.195 36 D C 2.197 178.464 176.300 -0.056 0.000 0.989 36 D CA 1.092 55.181 54.000 0.149 0.000 0.827 36 D CB -0.020 40.858 40.800 0.130 0.000 0.966 36 D HN 0.262 nan 8.370 nan 0.000 0.456 37 E N -0.086 119.983 120.200 -0.217 0.000 2.152 37 E HA -0.073 4.281 4.350 0.007 0.000 0.192 37 E C 2.111 178.553 176.600 -0.263 0.000 0.983 37 E CA 1.074 57.325 56.400 -0.249 0.000 0.818 37 E CB -0.482 29.008 29.700 -0.351 0.000 0.758 37 E HN 0.441 nan 8.360 nan 0.000 0.467 38 T N -1.481 112.846 114.554 -0.377 0.000 3.100 38 T HA 0.034 4.389 4.350 0.007 0.000 0.253 38 T C 0.262 174.840 174.700 -0.204 0.000 1.118 38 T CA 0.023 61.913 62.100 -0.349 0.000 1.058 38 T CB -0.183 68.353 68.868 -0.553 0.000 0.953 38 T HN 0.140 nan 8.240 nan 0.000 0.515 39 E N 1.159 121.269 120.200 -0.150 0.000 2.240 39 E HA -0.208 4.146 4.350 0.007 0.000 0.194 39 E C -0.176 176.389 176.600 -0.059 0.000 1.385 39 E CA 0.286 56.661 56.400 -0.042 0.000 0.686 39 E CB -1.764 27.925 29.700 -0.019 0.000 1.125 39 E HN 0.725 nan 8.360 nan 0.000 0.359 40 Q N -1.157 118.546 119.800 -0.162 0.000 2.155 40 Q HA 0.082 4.427 4.340 0.007 0.000 0.220 40 Q C 0.843 176.779 176.000 -0.107 0.000 0.819 40 Q CA -0.285 55.435 55.803 -0.138 0.000 1.032 40 Q CB 0.207 28.836 28.738 -0.182 0.000 1.151 40 Q HN 0.496 nan 8.270 nan 0.000 0.487 41 W N 1.661 122.978 121.300 0.028 0.000 2.465 41 W HA -0.178 4.487 4.660 0.008 0.000 0.268 41 W C 2.493 179.079 176.519 0.112 0.000 1.242 41 W CA 1.504 58.897 57.345 0.081 0.000 1.248 41 W CB 0.167 29.644 29.460 0.030 0.000 1.118 41 W HN 0.398 nan 8.180 nan 0.000 0.587 42 E N 0.977 121.328 120.200 0.251 0.000 2.028 42 E HA -0.197 4.157 4.350 0.007 0.000 0.191 42 E C 1.910 178.590 176.600 0.133 0.000 0.988 42 E CA 2.251 58.749 56.400 0.164 0.000 0.799 42 E CB -1.227 28.535 29.700 0.104 0.000 0.755 42 E HN 0.322 nan 8.360 nan 0.000 0.447 43 K N -0.645 119.820 120.400 0.108 0.000 2.362 43 K HA 0.185 4.509 4.320 0.007 0.000 0.200 43 K C 1.789 178.456 176.600 0.111 0.000 1.046 43 K CA 1.336 57.673 56.287 0.083 0.000 0.952 43 K CB -0.659 31.877 32.500 0.061 0.000 0.753 43 K HN 0.550 nan 8.250 nan 0.000 0.466 44 F N -0.389 119.556 119.950 -0.008 0.000 2.653 44 F HA 0.373 4.903 4.527 0.004 0.000 0.288 44 F C 0.879 176.731 175.800 0.087 0.000 1.121 44 F CA 1.013 59.000 58.000 -0.022 0.000 1.384 44 F CB 1.334 40.215 39.000 -0.198 0.000 1.115 44 F HN 0.356 nan 8.300 nan 0.000 0.599 45 G N 2.182 111.159 108.800 0.294 0.000 3.035 45 G HA2 -0.187 3.777 3.960 0.007 0.000 0.674 45 G HA3 -0.187 3.777 3.960 0.007 0.000 0.674 45 G C 0.126 175.298 174.900 0.452 0.000 1.159 45 G CA -0.100 45.146 45.100 0.244 0.000 1.098 45 G HN 0.335 nan 8.290 nan 0.000 0.473 46 L N 1.810 123.236 121.223 0.338 0.000 2.081 46 L HA -0.023 4.321 4.340 0.007 0.000 0.212 46 L C 2.557 179.464 176.870 0.062 0.000 1.080 46 L CA 3.116 58.080 54.840 0.206 0.000 0.754 46 L CB -0.417 41.688 42.059 0.076 0.000 0.893 46 L HN 0.778 nan 8.230 nan 0.000 0.433 47 E N -0.620 119.630 120.200 0.083 0.000 2.331 47 E HA -0.208 4.146 4.350 0.007 0.000 0.199 47 E C 1.864 178.505 176.600 0.067 0.000 1.008 47 E CA 1.104 57.526 56.400 0.038 0.000 0.843 47 E CB -0.415 29.307 29.700 0.037 0.000 0.761 47 E HN 0.491 nan 8.360 nan 0.000 0.507 48 K N 0.336 120.850 120.400 0.191 0.000 2.305 48 K HA 0.064 4.388 4.320 0.007 0.000 0.199 48 K C 2.056 178.795 176.600 0.232 0.000 1.047 48 K CA 0.320 56.782 56.287 0.292 0.000 0.976 48 K CB 0.042 32.875 32.500 0.554 0.000 0.765 48 K HN 0.021 nan 8.250 nan 0.000 0.474 49 R N 1.429 121.885 120.500 -0.074 0.000 2.073 49 R HA -0.207 4.137 4.340 0.007 0.000 0.234 49 R C 2.344 178.521 176.300 -0.206 0.000 1.134 49 R CA 1.645 57.444 56.100 -0.501 0.000 0.952 49 R CB -0.008 29.511 30.300 -1.301 0.000 0.850 49 R HN 0.006 nan 8.270 nan 0.000 0.433 50 Q N -0.166 119.540 119.800 -0.157 0.000 2.096 50 Q HA -0.084 4.260 4.340 0.007 0.000 0.204 50 Q C 1.819 177.800 176.000 -0.031 0.000 0.982 50 Q CA 2.209 57.955 55.803 -0.094 0.000 0.850 50 Q CB -0.710 27.983 28.738 -0.075 0.000 0.901 50 Q HN 0.477 nan 8.270 nan 0.000 0.422 51 G N -0.190 108.615 108.800 0.009 0.000 2.418 51 G HA2 -0.194 3.770 3.960 0.007 0.000 0.217 51 G HA3 -0.194 3.770 3.960 0.007 0.000 0.217 51 G C 1.490 176.423 174.900 0.055 0.000 1.158 51 G CA 1.016 46.140 45.100 0.040 0.000 0.771 51 G HN 0.536 nan 8.290 nan 0.000 0.545 52 A N 0.537 123.406 122.820 0.083 0.000 1.883 52 A HA -0.009 4.315 4.320 0.007 0.000 0.217 52 A C 2.373 179.985 177.584 0.047 0.000 1.186 52 A CA 1.636 53.728 52.037 0.091 0.000 0.624 52 A CB -0.540 18.552 19.000 0.154 0.000 0.822 52 A HN 0.296 nan 8.150 nan 0.000 0.444 53 L N 0.178 121.409 121.223 0.012 0.000 2.013 53 L HA -0.204 4.140 4.340 0.007 0.000 0.212 53 L C 2.510 179.380 176.870 0.001 0.000 1.073 53 L CA 2.081 56.915 54.840 -0.010 0.000 0.753 53 L CB -0.809 41.221 42.059 -0.048 0.000 0.890 53 L HN 0.408 nan 8.230 nan 0.000 0.432 54 E N -0.975 119.230 120.200 0.007 0.000 2.110 54 E HA -0.196 4.158 4.350 0.007 0.000 0.193 54 E C 2.262 178.880 176.600 0.031 0.000 0.988 54 E CA 0.822 57.231 56.400 0.016 0.000 0.804 54 E CB -0.361 29.349 29.700 0.016 0.000 0.745 54 E HN 0.270 nan 8.360 nan 0.000 0.458 55 L N 0.750 121.997 121.223 0.040 0.000 2.056 55 L HA -0.091 4.253 4.340 0.007 0.000 0.207 55 L C 2.356 179.259 176.870 0.055 0.000 1.078 55 L CA 1.180 56.050 54.840 0.051 0.000 0.749 55 L CB -0.802 41.291 42.059 0.057 0.000 0.901 55 L HN 0.097 nan 8.230 nan 0.000 0.433 56 I N -0.884 119.714 120.570 0.046 0.000 2.202 56 I HA -0.328 3.846 4.170 0.007 0.000 0.242 56 I C 2.387 178.536 176.117 0.054 0.000 1.091 56 I CA 1.093 62.420 61.300 0.046 0.000 1.368 56 I CB -0.277 37.735 38.000 0.021 0.000 1.058 56 I HN 0.223 nan 8.210 nan 0.000 0.410 57 K N 0.759 121.183 120.400 0.041 0.000 2.074 57 K HA -0.277 4.047 4.320 0.007 0.000 0.209 57 K C 2.175 178.838 176.600 0.104 0.000 1.048 57 K CA 1.631 57.963 56.287 0.074 0.000 0.926 57 K CB -0.205 32.322 32.500 0.044 0.000 0.713 57 K HN 0.229 nan 8.250 nan 0.000 0.444 58 K N 0.444 120.886 120.400 0.071 0.000 2.026 58 K HA -0.135 4.189 4.320 0.007 0.000 0.208 58 K C 2.205 178.850 176.600 0.075 0.000 1.048 58 K CA 1.599 57.923 56.287 0.061 0.000 0.929 58 K CB -0.301 32.231 32.500 0.053 0.000 0.713 58 K HN 0.227 nan 8.250 nan 0.000 0.439 59 G N 0.366 109.223 108.800 0.095 0.000 2.446 59 G HA2 -0.333 3.631 3.960 0.007 0.000 0.217 59 G HA3 -0.333 3.631 3.960 0.007 0.000 0.217 59 G C 1.410 176.401 174.900 0.152 0.000 1.168 59 G CA 1.174 46.348 45.100 0.123 0.000 0.771 59 G HN 0.497 nan 8.290 nan 0.000 0.551 60 Y N 1.770 122.067 120.300 -0.005 0.000 2.145 60 Y HA -0.124 4.425 4.550 -0.002 0.000 0.286 60 Y C 3.004 178.908 175.900 0.007 0.000 1.145 60 Y CA 2.203 60.245 58.100 -0.096 0.000 1.148 60 Y CB -0.670 37.606 38.460 -0.307 0.000 0.981 60 Y HN 0.170 nan 8.280 nan 0.000 0.507 61 T N 1.350 115.772 114.554 -0.220 0.000 2.708 61 T HA -0.233 4.121 4.350 0.007 0.000 0.266 61 T C 1.691 176.297 174.700 -0.157 0.000 1.037 61 T CA 1.950 63.885 62.100 -0.274 0.000 1.146 61 T CB -0.275 68.540 68.868 -0.089 0.000 0.865 61 T HN 0.659 nan 8.240 nan 0.000 0.435 62 Q N 0.540 120.320 119.800 -0.032 0.000 2.297 62 Q HA -0.032 4.312 4.340 0.007 0.000 0.204 62 Q C 2.137 178.209 176.000 0.120 0.000 0.962 62 Q CA 0.784 56.603 55.803 0.027 0.000 0.879 62 Q CB -0.268 28.526 28.738 0.093 0.000 0.947 62 Q HN 0.334 nan 8.270 nan 0.000 0.462 63 Q N 1.644 121.539 119.800 0.158 0.000 2.167 63 Q HA -0.019 4.325 4.340 0.007 0.000 0.202 63 Q C 1.880 178.072 176.000 0.321 0.000 0.970 63 Q CA 1.133 57.122 55.803 0.310 0.000 0.855 63 Q CB -0.174 28.751 28.738 0.312 0.000 0.911 63 Q HN 0.494 nan 8.270 nan 0.000 0.438 64 L N -0.386 120.888 121.223 0.084 0.000 2.265 64 L HA -0.101 4.244 4.340 0.007 0.000 0.215 64 L C 2.130 178.968 176.870 -0.052 0.000 1.117 64 L CA 0.795 55.663 54.840 0.046 0.000 0.782 64 L CB -0.624 41.345 42.059 -0.150 0.000 0.914 64 L HN 0.242 nan 8.230 nan 0.000 0.441 65 A N -0.472 122.224 122.820 -0.206 0.000 2.121 65 A HA -0.085 4.239 4.320 0.007 0.000 0.218 65 A C 1.517 178.736 177.584 -0.609 0.000 1.154 65 A CA 1.040 52.798 52.037 -0.464 0.000 0.679 65 A CB -0.464 18.137 19.000 -0.666 0.000 0.795 65 A HN 0.403 nan 8.150 nan 0.000 0.458 66 F N -0.618 119.380 119.950 0.080 0.000 2.664 66 F HA 0.297 4.829 4.527 0.009 0.000 0.303 66 F C 0.960 176.727 175.800 -0.056 0.000 1.092 66 F CA -0.417 57.627 58.000 0.073 0.000 1.305 66 F CB 0.085 39.159 39.000 0.123 0.000 1.054 66 F HN 0.011 nan 8.300 nan 0.000 0.565 67 R N 2.268 122.694 120.500 -0.123 0.000 2.316 67 R HA 0.150 4.494 4.340 0.007 0.000 0.314 67 R C -0.009 176.051 176.300 -0.400 0.000 1.069 67 R CA -0.027 55.690 56.100 -0.638 0.000 0.959 67 R CB 0.417 30.464 30.300 -0.423 0.000 0.987 67 R HN 0.318 nan 8.270 nan 0.000 0.446 68 Q N 4.784 124.306 119.800 -0.464 0.000 2.317 68 Q HA 0.141 4.485 4.340 0.007 0.000 0.229 68 Q C -1.664 174.192 176.000 -0.240 0.000 0.984 68 Q CA -1.922 53.715 55.803 -0.277 0.000 0.911 68 Q CB 0.876 29.461 28.738 -0.256 0.000 1.217 68 Q HN 0.480 nan 8.270 nan 0.000 0.501 69 P HA -0.217 nan 4.420 nan 0.000 0.217 69 P C 1.166 178.413 177.300 -0.089 0.000 1.148 69 P CA 1.624 64.667 63.100 -0.094 0.000 0.828 69 P CB 0.080 31.750 31.700 -0.051 0.000 0.783 70 S N -2.475 113.162 115.700 -0.105 0.000 2.500 70 S HA -0.052 4.422 4.470 0.007 0.000 0.239 70 S C 1.227 175.748 174.600 -0.132 0.000 0.989 70 S CA 0.992 59.155 58.200 -0.061 0.000 0.951 70 S CB -0.984 62.184 63.200 -0.052 0.000 0.759 70 S HN 0.058 nan 8.310 nan 0.000 0.523 71 S N -0.757 114.786 115.700 -0.262 0.000 2.827 71 S HA -0.097 4.377 4.470 0.007 0.000 0.269 71 S C 0.360 174.644 174.600 -0.527 0.000 1.323 71 S CA 0.437 58.459 58.200 -0.298 0.000 1.176 71 S CB -2.036 61.120 63.200 -0.073 0.000 1.436 71 S HN 1.269 nan 8.310 nan 0.000 0.673 72 A N -0.058 122.281 122.820 -0.801 0.000 2.257 72 A HA 0.822 5.146 4.320 0.007 0.000 0.289 72 A C -0.301 176.776 177.584 -0.845 0.000 1.095 72 A CA -0.051 51.365 52.037 -1.034 0.000 0.836 72 A CB 0.386 18.226 19.000 -1.934 0.000 1.111 72 A HN 0.311 nan 8.150 nan 0.000 0.497 73 F N -1.197 118.515 119.950 -0.396 0.000 2.561 73 F HA 0.729 5.257 4.527 0.001 0.000 0.321 73 F C 0.540 176.261 175.800 -0.132 0.000 1.065 73 F CA 0.204 58.092 58.000 -0.187 0.000 0.934 73 F CB 2.400 41.317 39.000 -0.139 0.000 1.215 73 F HN 0.819 nan 8.300 nan 0.000 0.471 74 A N 0.401 123.299 122.820 0.131 0.000 2.588 74 A HA 0.730 5.054 4.320 0.007 0.000 0.290 74 A C 0.321 177.876 177.584 -0.048 0.000 1.136 74 A CA -0.170 51.907 52.037 0.065 0.000 0.681 74 A CB 0.590 19.634 19.000 0.073 0.000 1.282 74 A HN 0.994 nan 8.150 nan 0.000 0.421 75 A N -0.385 122.335 122.820 -0.166 0.000 1.917 75 A HA 0.267 4.591 4.320 0.007 0.000 0.219 75 A C 0.382 177.378 177.584 -0.979 0.000 1.182 75 A CA 1.803 53.481 52.037 -0.600 0.000 0.633 75 A CB -0.593 18.099 19.000 -0.513 0.000 0.819 75 A HN 0.885 nan 8.150 nan 0.000 0.448 76 F N -4.318 115.663 119.950 0.051 0.000 2.588 76 F HA 0.465 4.996 4.527 0.007 0.000 0.314 76 F C 1.013 176.925 175.800 0.187 0.000 1.069 76 F CA -0.813 57.296 58.000 0.182 0.000 0.931 76 F CB 1.610 40.686 39.000 0.126 0.000 1.260 76 F HN -0.235 nan 8.300 nan 0.000 0.465 77 V N 1.184 121.336 119.914 0.397 0.000 2.568 77 V HA -0.208 3.916 4.120 0.007 0.000 0.253 77 V C 1.494 177.667 176.094 0.131 0.000 1.072 77 V CA 1.755 64.174 62.300 0.199 0.000 1.084 77 V CB -0.448 31.446 31.823 0.119 0.000 0.676 77 V HN 0.541 nan 8.190 nan 0.000 0.469 78 K N -0.337 120.158 120.400 0.159 0.000 2.399 78 K HA 0.233 4.558 4.320 0.007 0.000 0.204 78 K C 0.648 177.315 176.600 0.111 0.000 1.023 78 K CA -0.143 56.205 56.287 0.101 0.000 1.127 78 K CB 0.112 32.653 32.500 0.068 0.000 0.856 78 K HN 0.373 nan 8.250 nan 0.000 0.514 79 R N 1.032 121.630 120.500 0.164 0.000 2.410 79 R HA 0.372 4.717 4.340 0.007 0.000 0.288 79 R C -0.403 175.964 176.300 0.112 0.000 1.051 79 R CA -0.174 56.019 56.100 0.154 0.000 1.021 79 R CB 0.750 31.189 30.300 0.232 0.000 1.032 79 R HN 0.055 nan 8.270 nan 0.000 0.481 80 A N 5.999 128.880 122.820 0.102 0.000 2.587 80 A HA 0.141 4.465 4.320 0.007 0.000 0.235 80 A C -2.067 175.583 177.584 0.110 0.000 1.044 80 A CA -0.806 51.294 52.037 0.104 0.000 0.754 80 A CB -0.344 18.721 19.000 0.108 0.000 0.968 80 A HN 0.563 nan 8.150 nan 0.000 0.509 81 P HA 0.131 nan 4.420 nan 0.000 0.268 81 P C -0.242 177.164 177.300 0.176 0.000 1.204 81 P CA 0.121 63.246 63.100 0.041 0.000 0.768 81 P CB 0.826 32.486 31.700 -0.067 0.000 0.842 82 S N 1.877 117.668 115.700 0.151 0.000 2.438 82 S HA 0.214 4.688 4.470 0.007 0.000 0.293 82 S C 1.246 176.062 174.600 0.360 0.000 1.141 82 S CA -0.335 58.017 58.200 0.253 0.000 1.080 82 S CB -0.012 63.324 63.200 0.227 0.000 0.978 82 S HN 0.355 nan 8.310 nan 0.000 0.479 83 T N 4.653 119.477 114.554 0.450 0.000 2.652 83 T HA -0.140 4.215 4.350 0.007 0.000 0.267 83 T C 1.204 176.102 174.700 0.330 0.000 1.039 83 T CA 1.844 64.219 62.100 0.459 0.000 1.153 83 T CB -0.552 68.505 68.868 0.316 0.000 0.863 83 T HN 0.880 nan 8.240 nan 0.000 0.428 84 W N 1.474 122.862 121.300 0.146 0.000 2.332 84 W HA -0.159 4.505 4.660 0.006 0.000 0.321 84 W C 2.072 178.675 176.519 0.140 0.000 1.219 84 W CA 0.985 58.379 57.345 0.082 0.000 1.277 84 W CB -0.762 28.643 29.460 -0.091 0.000 1.161 84 W HN 0.139 nan 8.180 nan 0.000 0.476 85 L N 0.711 122.181 121.223 0.412 0.000 2.012 85 L HA -0.221 4.123 4.340 0.007 0.000 0.210 85 L C 2.377 179.221 176.870 -0.044 0.000 1.073 85 L CA 2.883 57.845 54.840 0.203 0.000 0.748 85 L CB -1.423 40.797 42.059 0.268 0.000 0.891 85 L HN 0.000 nan 8.230 nan 0.000 0.431 86 T N -0.173 114.416 114.554 0.057 0.000 2.720 86 T HA -0.208 4.146 4.350 0.007 0.000 0.268 86 T C 1.887 176.541 174.700 -0.076 0.000 1.037 86 T CA 1.481 63.611 62.100 0.049 0.000 1.144 86 T CB -0.591 68.373 68.868 0.159 0.000 0.864 86 T HN 0.545 nan 8.240 nan 0.000 0.444 87 A N 0.381 123.155 122.820 -0.077 0.000 1.902 87 A HA -0.087 4.237 4.320 0.007 0.000 0.217 87 A C 2.110 179.497 177.584 -0.328 0.000 1.181 87 A CA 1.451 53.370 52.037 -0.197 0.000 0.623 87 A CB -0.995 17.911 19.000 -0.157 0.000 0.818 87 A HN 0.559 nan 8.150 nan 0.000 0.443 88 Y N 0.613 120.600 120.300 -0.521 0.000 2.181 88 Y HA -0.161 4.393 4.550 0.007 0.000 0.288 88 Y C 2.382 177.965 175.900 -0.528 0.000 1.146 88 Y CA 1.615 59.356 58.100 -0.598 0.000 1.164 88 Y CB -0.383 37.471 38.460 -1.010 0.000 0.982 88 Y HN 0.068 nan 8.280 nan 0.000 0.515 89 V N -1.081 118.449 119.914 -0.641 0.000 2.332 89 V HA -0.318 3.806 4.120 0.007 0.000 0.248 89 V C 2.388 177.980 176.094 -0.837 0.000 1.055 89 V CA 1.765 63.490 62.300 -0.958 0.000 1.038 89 V CB -0.915 30.149 31.823 -1.265 0.000 0.651 89 V HN 0.310 nan 8.190 nan 0.000 0.450 90 V N -0.266 119.334 119.914 -0.524 0.000 2.332 90 V HA -0.311 3.813 4.120 0.007 0.000 0.248 90 V C 2.442 178.347 176.094 -0.315 0.000 1.055 90 V CA 2.370 64.479 62.300 -0.317 0.000 1.038 90 V CB -0.639 31.060 31.823 -0.207 0.000 0.651 90 V HN 0.544 nan 8.190 nan 0.000 0.450 91 K N -0.255 119.866 120.400 -0.464 0.000 2.026 91 K HA -0.152 4.172 4.320 0.007 0.000 0.208 91 K C 2.062 178.424 176.600 -0.397 0.000 1.048 91 K CA 1.689 57.695 56.287 -0.469 0.000 0.929 91 K CB -0.143 31.958 32.500 -0.666 0.000 0.713 91 K HN 0.352 nan 8.250 nan 0.000 0.439 92 V N 0.908 120.488 119.914 -0.557 0.000 2.270 92 V HA -0.216 3.908 4.120 0.007 0.000 0.245 92 V C 2.208 178.363 176.094 0.101 0.000 1.043 92 V CA 1.546 63.711 62.300 -0.225 0.000 1.014 92 V CB -0.581 31.050 31.823 -0.319 0.000 0.645 92 V HN 0.213 nan 8.190 nan 0.000 0.447 93 F N 0.816 120.646 119.950 -0.201 0.000 2.216 93 F HA -0.137 4.398 4.527 0.013 0.000 0.300 93 F C 2.794 178.525 175.800 -0.115 0.000 1.085 93 F CA 1.504 59.423 58.000 -0.134 0.000 1.326 93 F CB -1.247 37.689 39.000 -0.106 0.000 1.027 93 F HN 0.239 nan 8.300 nan 0.000 0.497 94 S N -0.350 115.398 115.700 0.080 0.000 2.474 94 S HA -0.100 4.374 4.470 0.007 0.000 0.235 94 S C 2.013 176.616 174.600 0.006 0.000 0.997 94 S CA 0.624 58.834 58.200 0.018 0.000 0.949 94 S CB -0.248 62.937 63.200 -0.024 0.000 0.766 94 S HN 0.440 nan 8.310 nan 0.000 0.517 95 L N 0.425 121.661 121.223 0.022 0.000 2.221 95 L HA 0.364 4.709 4.340 0.007 0.000 0.202 95 L C 2.578 179.436 176.870 -0.020 0.000 1.074 95 L CA 1.006 55.841 54.840 -0.008 0.000 0.795 95 L CB -0.567 41.500 42.059 0.013 0.000 0.960 95 L HN 0.365 nan 8.230 nan 0.000 0.458 96 A N -0.385 122.430 122.820 -0.008 0.000 2.067 96 A HA -0.120 4.204 4.320 0.007 0.000 0.219 96 A C 2.116 179.622 177.584 -0.130 0.000 1.158 96 A CA 1.407 53.407 52.037 -0.062 0.000 0.661 96 A CB -0.950 18.000 19.000 -0.083 0.000 0.801 96 A HN 0.442 nan 8.150 nan 0.000 0.452 97 V N -1.257 118.582 119.914 -0.124 0.000 2.568 97 V HA -0.313 3.811 4.120 0.007 0.000 0.253 97 V C 1.542 177.576 176.094 -0.099 0.000 1.072 97 V CA 2.339 64.554 62.300 -0.142 0.000 1.084 97 V CB -1.500 30.266 31.823 -0.096 0.000 0.676 97 V HN 0.615 nan 8.190 nan 0.000 0.469 98 N N 0.232 118.896 118.700 -0.060 0.000 2.409 98 N HA 0.053 4.797 4.740 0.007 0.000 0.179 98 N C 1.363 176.849 175.510 -0.039 0.000 1.032 98 N CA 0.799 53.828 53.050 -0.034 0.000 0.898 98 N CB -0.063 38.425 38.487 0.002 0.000 0.971 98 N HN 0.333 nan 8.380 nan 0.000 0.441 99 L N 0.291 121.482 121.223 -0.053 0.000 2.221 99 L HA 0.347 4.691 4.340 0.007 0.000 0.202 99 L C 0.722 177.542 176.870 -0.083 0.000 1.074 99 L CA 0.738 55.546 54.840 -0.052 0.000 0.795 99 L CB -0.373 41.666 42.059 -0.032 0.000 0.960 99 L HN 0.158 nan 8.230 nan 0.000 0.458 100 I N -4.630 115.865 120.570 -0.125 0.000 3.174 100 I HA 0.748 4.922 4.170 0.007 0.000 0.313 100 I C -0.304 175.692 176.117 -0.202 0.000 1.155 100 I CA -1.375 59.835 61.300 -0.150 0.000 0.977 100 I CB 1.853 39.755 38.000 -0.164 0.000 1.248 100 I HN -0.198 nan 8.210 nan 0.000 0.453 101 A N 4.046 126.755 122.820 -0.185 0.000 2.395 101 A HA 0.619 4.944 4.320 0.007 0.000 0.286 101 A C -0.277 177.101 177.584 -0.343 0.000 1.193 101 A CA -0.098 51.825 52.037 -0.190 0.000 0.852 101 A CB -0.492 18.444 19.000 -0.106 0.000 1.118 101 A HN 0.560 nan 8.150 nan 0.000 0.524 102 I N 2.322 122.658 120.570 -0.391 0.000 2.404 102 I HA 0.169 4.343 4.170 0.007 0.000 0.293 102 I C -0.393 175.592 176.117 -0.221 0.000 0.992 102 I CA -0.765 60.180 61.300 -0.591 0.000 1.149 102 I CB 1.879 39.489 38.000 -0.650 0.000 1.315 102 I HN 0.596 nan 8.210 nan 0.000 0.446 103 D N 3.998 124.366 120.400 -0.054 0.000 2.401 103 D HA 0.042 4.686 4.640 0.007 0.000 0.254 103 D C 1.039 177.381 176.300 0.070 0.000 1.192 103 D CA 0.506 54.542 54.000 0.059 0.000 0.885 103 D CB 1.249 42.140 40.800 0.152 0.000 1.147 103 D HN 0.405 nan 8.370 nan 0.000 0.478 104 S N 2.895 118.619 115.700 0.040 0.000 2.400 104 S HA -0.190 4.284 4.470 0.007 0.000 0.232 104 S C 1.748 176.395 174.600 0.078 0.000 1.025 104 S CA 1.005 59.234 58.200 0.049 0.000 0.993 104 S CB -0.002 63.215 63.200 0.029 0.000 0.808 104 S HN 0.600 nan 8.310 nan 0.000 0.478 105 Q N 0.267 120.115 119.800 0.080 0.000 2.124 105 Q HA -0.068 4.276 4.340 0.007 0.000 0.202 105 Q C 2.351 178.421 176.000 0.117 0.000 0.977 105 Q CA 1.209 57.062 55.803 0.083 0.000 0.850 105 Q CB -0.538 28.240 28.738 0.067 0.000 0.901 105 Q HN 0.461 nan 8.270 nan 0.000 0.429 106 V N 1.659 121.675 119.914 0.169 0.000 2.295 106 V HA -0.237 3.887 4.120 0.007 0.000 0.246 106 V C 2.323 178.582 176.094 0.275 0.000 1.049 106 V CA 1.403 63.852 62.300 0.248 0.000 1.024 106 V CB -0.635 31.421 31.823 0.388 0.000 0.648 106 V HN 0.309 nan 8.190 nan 0.000 0.447 107 L N -0.512 120.865 121.223 0.257 0.000 2.005 107 L HA -0.194 4.151 4.340 0.007 0.000 0.207 107 L C 2.460 179.414 176.870 0.140 0.000 1.072 107 L CA 2.191 57.163 54.840 0.220 0.000 0.744 107 L CB -0.306 41.861 42.059 0.181 0.000 0.895 107 L HN 0.431 nan 8.230 nan 0.000 0.433 108 c N -0.134 118.533 118.600 0.110 0.000 2.446 108 c HA -0.012 4.562 4.570 0.007 0.000 0.279 108 c C 2.748 176.898 174.090 0.100 0.000 1.366 108 c CA 0.421 56.802 56.329 0.086 0.000 1.763 108 c CB -1.635 40.913 42.510 0.064 0.000 1.929 108 c HN 0.749 nan 8.230 nan 0.000 0.509 109 G N 0.771 109.636 108.800 0.109 0.000 2.422 109 G HA2 -0.039 3.925 3.960 0.007 0.000 0.218 109 G HA3 -0.039 3.925 3.960 0.007 0.000 0.218 109 G C 1.855 176.844 174.900 0.148 0.000 1.146 109 G CA 1.027 46.193 45.100 0.110 0.000 0.769 109 G HN 0.597 nan 8.290 nan 0.000 0.547 110 A N 0.135 123.051 122.820 0.161 0.000 1.898 110 A HA 0.113 4.437 4.320 0.007 0.000 0.216 110 A C 2.591 180.314 177.584 0.232 0.000 1.181 110 A CA 1.673 53.831 52.037 0.201 0.000 0.620 110 A CB -0.606 18.525 19.000 0.218 0.000 0.819 110 A HN 0.237 nan 8.150 nan 0.000 0.442 111 V N 0.209 120.213 119.914 0.149 0.000 2.332 111 V HA -0.283 3.841 4.120 0.007 0.000 0.248 111 V C 2.558 178.736 176.094 0.140 0.000 1.055 111 V CA 2.487 64.855 62.300 0.113 0.000 1.038 111 V CB -0.598 31.264 31.823 0.064 0.000 0.651 111 V HN 0.699 nan 8.190 nan 0.000 0.450 112 K N -1.339 119.150 120.400 0.148 0.000 2.103 112 K HA -0.235 4.089 4.320 0.007 0.000 0.204 112 K C 1.983 178.684 176.600 0.167 0.000 1.052 112 K CA 1.617 57.982 56.287 0.130 0.000 0.945 112 K CB -0.291 32.275 32.500 0.109 0.000 0.722 112 K HN 0.559 nan 8.250 nan 0.000 0.443 113 W N 1.512 122.838 121.300 0.044 0.000 2.335 113 W HA -0.217 4.450 4.660 0.011 0.000 0.311 113 W C 1.367 177.932 176.519 0.077 0.000 1.213 113 W CA 1.555 58.928 57.345 0.047 0.000 1.274 113 W CB -0.358 29.123 29.460 0.036 0.000 1.148 113 W HN 0.011 nan 8.180 nan 0.000 0.498 114 L N 0.243 121.597 121.223 0.219 0.000 2.013 114 L HA -0.292 4.052 4.340 0.007 0.000 0.212 114 L C 2.503 179.409 176.870 0.060 0.000 1.073 114 L CA 1.927 56.791 54.840 0.040 0.000 0.753 114 L CB -0.877 41.267 42.059 0.142 0.000 0.890 114 L HN 0.058 nan 8.230 nan 0.000 0.432 115 I N -1.251 119.382 120.570 0.105 0.000 2.286 115 I HA -0.259 3.915 4.170 0.007 0.000 0.245 115 I C 1.964 178.054 176.117 -0.046 0.000 1.104 115 I CA 0.872 62.222 61.300 0.084 0.000 1.397 115 I CB -0.006 38.042 38.000 0.079 0.000 1.072 115 I HN 0.191 nan 8.210 nan 0.000 0.417 116 L N -0.373 120.806 121.223 -0.072 0.000 2.477 116 L HA 0.033 4.377 4.340 0.007 0.000 0.220 116 L C 2.132 178.899 176.870 -0.172 0.000 1.106 116 L CA 1.392 56.176 54.840 -0.093 0.000 0.851 116 L CB -0.633 41.403 42.059 -0.038 0.000 0.994 116 L HN 0.166 nan 8.230 nan 0.000 0.462 117 E N -0.929 119.076 120.200 -0.324 0.000 2.256 117 E HA 0.104 4.458 4.350 0.007 0.000 0.198 117 E C 1.382 177.736 176.600 -0.409 0.000 0.908 117 E CA 0.339 56.474 56.400 -0.440 0.000 0.915 117 E CB 0.487 29.664 29.700 -0.872 0.000 0.890 117 E HN 0.174 nan 8.360 nan 0.000 0.484 118 K N 0.625 120.770 120.400 -0.426 0.000 2.373 118 K HA 0.170 4.494 4.320 0.007 0.000 0.200 118 K C 0.629 177.123 176.600 -0.176 0.000 1.054 118 K CA -0.031 56.089 56.287 -0.278 0.000 1.065 118 K CB 1.049 33.362 32.500 -0.312 0.000 0.886 118 K HN 0.071 nan 8.250 nan 0.000 0.546 119 Q N 1.653 121.269 119.800 -0.308 0.000 2.288 119 Q HA 0.086 4.430 4.340 0.007 0.000 0.254 119 Q C -0.500 175.252 176.000 -0.413 0.000 0.932 119 Q CA -0.225 55.186 55.803 -0.654 0.000 0.902 119 Q CB 0.815 29.046 28.738 -0.845 0.000 1.203 119 Q HN -0.247 nan 8.270 nan 0.000 0.415 120 K N 3.937 124.089 120.400 -0.415 0.000 2.098 120 K HA 0.193 4.517 4.320 0.007 0.000 0.257 120 K C -1.855 174.594 176.600 -0.252 0.000 0.999 120 K CA -2.037 54.082 56.287 -0.280 0.000 0.924 120 K CB 0.558 32.904 32.500 -0.257 0.000 1.028 120 K HN 0.457 nan 8.250 nan 0.000 0.466 121 P HA -0.192 nan 4.420 nan 0.000 0.216 121 P C 0.437 177.668 177.300 -0.114 0.000 1.150 121 P CA 1.452 64.478 63.100 -0.125 0.000 0.843 121 P CB 0.171 31.820 31.700 -0.084 0.000 0.787 122 D N -2.391 117.939 120.400 -0.117 0.000 2.349 122 D HA 0.069 4.713 4.640 0.007 0.000 0.224 122 D C 1.415 177.651 176.300 -0.107 0.000 1.029 122 D CA 0.774 54.738 54.000 -0.059 0.000 0.879 122 D CB -0.645 40.173 40.800 0.030 0.000 0.906 122 D HN 0.276 nan 8.370 nan 0.000 0.528 123 G N 0.080 108.729 108.800 -0.252 0.000 2.213 123 G HA2 -0.247 3.718 3.960 0.007 0.000 0.226 123 G HA3 -0.247 3.718 3.960 0.007 0.000 0.226 123 G C 0.219 174.811 174.900 -0.512 0.000 0.992 123 G CA 0.070 44.984 45.100 -0.309 0.000 0.632 123 G HN 0.747 nan 8.290 nan 0.000 0.511 124 V N 0.723 120.220 119.914 -0.695 0.000 2.715 124 V HA 0.717 4.841 4.120 0.007 0.000 0.299 124 V C 0.314 176.087 176.094 -0.536 0.000 1.054 124 V CA -0.760 61.097 62.300 -0.740 0.000 1.077 124 V CB 0.580 31.744 31.823 -1.099 0.000 0.972 124 V HN 0.289 nan 8.190 nan 0.000 0.484 125 F N 4.335 124.171 119.950 -0.189 0.000 2.399 125 F HA 0.555 5.087 4.527 0.008 0.000 0.334 125 F C 0.439 176.196 175.800 -0.072 0.000 1.097 125 F CA -0.049 57.888 58.000 -0.105 0.000 1.076 125 F CB 1.516 40.495 39.000 -0.035 0.000 1.162 125 F HN 0.598 nan 8.300 nan 0.000 0.495 126 Q N 2.054 121.925 119.800 0.118 0.000 2.333 126 Q HA 0.301 4.645 4.340 0.007 0.000 0.267 126 Q C -1.239 174.830 176.000 0.115 0.000 1.012 126 Q CA -1.032 54.812 55.803 0.069 0.000 0.824 126 Q CB 1.799 30.535 28.738 -0.003 0.000 1.290 126 Q HN 0.576 nan 8.270 nan 0.000 0.449 127 E N 2.555 122.827 120.200 0.119 0.000 2.167 127 E HA 0.080 4.435 4.350 0.007 0.000 0.284 127 E C -0.689 175.976 176.600 0.108 0.000 1.016 127 E CA 0.221 56.706 56.400 0.141 0.000 0.817 127 E CB 0.868 30.649 29.700 0.134 0.000 1.080 127 E HN 0.580 nan 8.360 nan 0.000 0.397 128 D N 3.172 123.651 120.400 0.131 0.000 2.417 128 D HA 0.175 4.819 4.640 0.007 0.000 0.207 128 D C -0.503 175.862 176.300 0.109 0.000 1.075 128 D CA 0.268 54.331 54.000 0.105 0.000 0.851 128 D CB 0.709 41.573 40.800 0.106 0.000 0.976 128 D HN 0.381 nan 8.370 nan 0.000 0.505 129 A N 1.955 124.854 122.820 0.133 0.000 3.007 129 A HA 0.471 4.795 4.320 0.007 0.000 0.314 129 A C -2.749 174.899 177.584 0.107 0.000 1.153 129 A CA -1.072 51.034 52.037 0.115 0.000 0.780 129 A CB 0.901 19.979 19.000 0.131 0.000 1.258 129 A HN -0.216 nan 8.150 nan 0.000 0.460 130 P HA 0.176 nan 4.420 nan 0.000 0.266 130 P C 0.668 177.981 177.300 0.021 0.000 1.193 130 P CA 0.095 63.211 63.100 0.028 0.000 0.770 130 P CB 0.549 32.239 31.700 -0.016 0.000 0.836 131 V N 1.261 121.163 119.914 -0.020 0.000 2.999 131 V HA 0.017 4.141 4.120 0.007 0.000 0.307 131 V C 1.527 177.601 176.094 -0.034 0.000 1.084 131 V CA 0.192 62.480 62.300 -0.019 0.000 1.155 131 V CB -0.423 31.345 31.823 -0.091 0.000 0.975 131 V HN 0.441 nan 8.190 nan 0.000 0.490 132 I N 0.979 121.561 120.570 0.021 0.000 2.202 132 I HA -0.094 4.080 4.170 0.007 0.000 0.242 132 I C 1.504 177.579 176.117 -0.070 0.000 1.091 132 I CA 1.150 62.452 61.300 0.004 0.000 1.368 132 I CB -0.403 37.639 38.000 0.070 0.000 1.058 132 I HN 0.718 nan 8.210 nan 0.000 0.410 133 H N 3.355 122.369 119.070 -0.093 0.000 3.045 133 H HA 0.085 4.647 4.556 0.009 0.000 0.254 133 H C 0.719 175.916 175.328 -0.218 0.000 1.747 133 H CA -0.089 55.889 56.048 -0.116 0.000 1.444 133 H CB 0.434 30.129 29.762 -0.111 0.000 1.778 133 H HN 0.360 nan 8.280 nan 0.000 0.544 134 Q N 1.212 120.924 119.800 -0.147 0.000 2.508 134 Q HA -0.124 4.220 4.340 0.007 0.000 0.214 134 Q C 1.781 177.644 176.000 -0.229 0.000 0.979 134 Q CA 0.683 56.355 55.803 -0.220 0.000 0.911 134 Q CB 0.252 28.894 28.738 -0.160 0.000 0.969 134 Q HN 0.728 nan 8.270 nan 0.000 0.504 135 E N 0.287 120.371 120.200 -0.194 0.000 2.478 135 E HA -0.117 4.237 4.350 0.007 0.000 0.194 135 E C 1.611 178.061 176.600 -0.250 0.000 1.045 135 E CA 0.336 56.591 56.400 -0.243 0.000 0.868 135 E CB -0.223 29.196 29.700 -0.470 0.000 0.885 135 E HN 0.506 nan 8.360 nan 0.000 0.505 136 M N 0.155 119.591 119.600 -0.273 0.000 2.556 136 M HA 0.238 4.722 4.480 0.007 0.000 0.245 136 M C 1.787 177.841 176.300 -0.410 0.000 1.128 136 M CA 0.540 55.676 55.300 -0.273 0.000 1.069 136 M CB -0.407 32.061 32.600 -0.220 0.000 1.469 136 M HN 0.089 nan 8.290 nan 0.000 0.494 137 I N -2.006 118.200 120.570 -0.606 0.000 3.861 137 I HA 0.543 4.717 4.170 0.007 0.000 0.329 137 I C 0.948 176.838 176.117 -0.378 0.000 1.321 137 I CA 0.065 60.900 61.300 -0.775 0.000 1.126 137 I CB -0.729 36.471 38.000 -1.333 0.000 1.018 137 I HN 0.422 nan 8.210 nan 0.000 0.407 138 G N 2.005 110.674 108.800 -0.218 0.000 2.582 138 G HA2 -0.379 3.585 3.960 0.007 0.000 0.288 138 G HA3 -0.379 3.585 3.960 0.007 0.000 0.288 138 G C 0.854 175.309 174.900 -0.742 0.000 1.247 138 G CA 0.248 45.253 45.100 -0.157 0.000 0.972 138 G HN 0.621 nan 8.290 nan 0.000 0.557 139 G N -0.344 107.824 108.800 -1.054 0.000 2.625 139 G HA2 0.197 4.161 3.960 0.007 0.000 0.214 139 G HA3 0.197 4.161 3.960 0.007 0.000 0.214 139 G C 1.772 175.848 174.900 -1.372 0.000 1.132 139 G CA 1.121 45.031 45.100 -1.984 0.000 0.782 139 G HN 0.648 nan 8.290 nan 0.000 0.538 140 L N -0.505 120.252 121.223 -0.777 0.000 2.201 140 L HA 0.012 4.356 4.340 0.007 0.000 0.212 140 L C 2.890 179.511 176.870 -0.415 0.000 1.105 140 L CA 0.586 55.158 54.840 -0.447 0.000 0.775 140 L CB -0.258 41.615 42.059 -0.310 0.000 0.913 140 L HN 0.233 nan 8.230 nan 0.000 0.440 141 R N 0.910 121.126 120.500 -0.474 0.000 2.096 141 R HA -0.203 4.142 4.340 0.007 0.000 0.240 141 R C 1.105 177.281 176.300 -0.206 0.000 1.139 141 R CA 1.193 57.111 56.100 -0.304 0.000 0.952 141 R CB -0.275 29.897 30.300 -0.212 0.000 0.854 141 R HN 0.242 nan 8.270 nan 0.000 0.436 142 N N 1.693 120.256 118.700 -0.228 0.000 2.355 142 N HA -0.126 4.618 4.740 0.007 0.000 0.282 142 N C -1.418 174.016 175.510 -0.127 0.000 1.374 142 N CA 0.949 53.920 53.050 -0.132 0.000 0.929 142 N CB -0.461 37.950 38.487 -0.126 0.000 1.278 142 N HN 0.378 nan 8.380 nan 0.000 0.491 143 N N 2.976 121.628 118.700 -0.081 0.000 2.663 143 N HA 0.272 5.016 4.740 0.007 0.000 0.250 143 N C -0.365 175.127 175.510 -0.030 0.000 1.129 143 N CA -0.316 52.698 53.050 -0.060 0.000 0.995 143 N CB -0.683 37.774 38.487 -0.050 0.000 1.324 143 N HN 0.909 nan 8.380 nan 0.000 0.512 144 N N -1.286 117.400 118.700 -0.023 0.000 2.928 144 N HA 0.207 4.951 4.740 0.007 0.000 0.247 144 N C -0.784 174.736 175.510 0.016 0.000 1.141 144 N CA -0.388 52.662 53.050 0.001 0.000 0.977 144 N CB 0.871 39.359 38.487 0.001 0.000 1.663 144 N HN 0.310 nan 8.380 nan 0.000 0.509 145 E N -0.036 120.184 120.200 0.033 0.000 2.416 145 E HA -0.281 4.073 4.350 0.007 0.000 0.249 145 E C 0.180 176.826 176.600 0.077 0.000 1.124 145 E CA 1.002 57.435 56.400 0.055 0.000 0.732 145 E CB -0.904 28.827 29.700 0.051 0.000 1.286 145 E HN 0.822 nan 8.360 nan 0.000 0.394 146 K N -0.460 119.982 120.400 0.069 0.000 2.116 146 K HA -0.100 4.224 4.320 0.007 0.000 0.203 146 K C 1.220 177.890 176.600 0.116 0.000 1.052 146 K CA 1.191 57.521 56.287 0.072 0.000 0.952 146 K CB 0.207 32.730 32.500 0.039 0.000 0.729 146 K HN -0.066 nan 8.250 nan 0.000 0.446 147 D N 1.213 121.697 120.400 0.140 0.000 2.104 147 D HA -0.138 4.506 4.640 0.007 0.000 0.194 147 D C 2.041 178.504 176.300 0.270 0.000 0.994 147 D CA 1.403 55.511 54.000 0.179 0.000 0.830 147 D CB -0.053 40.892 40.800 0.242 0.000 0.959 147 D HN 0.220 nan 8.370 nan 0.000 0.452 148 M N 0.182 119.963 119.600 0.301 0.000 2.175 148 M HA -0.020 4.464 4.480 0.007 0.000 0.264 148 M C 2.260 178.690 176.300 0.216 0.000 1.063 148 M CA 0.764 56.239 55.300 0.291 0.000 1.119 148 M CB -0.851 31.856 32.600 0.178 0.000 1.377 148 M HN -0.033 nan 8.290 nan 0.000 0.415 149 A N 0.108 123.039 122.820 0.186 0.000 1.897 149 A HA -0.066 4.258 4.320 0.007 0.000 0.215 149 A C 2.266 179.985 177.584 0.224 0.000 1.181 149 A CA 0.885 53.038 52.037 0.194 0.000 0.620 149 A CB -0.764 18.362 19.000 0.209 0.000 0.821 149 A HN 0.421 nan 8.150 nan 0.000 0.443 150 L N -0.494 120.855 121.223 0.210 0.000 2.027 150 L HA -0.146 4.198 4.340 0.007 0.000 0.206 150 L C 2.658 179.688 176.870 0.266 0.000 1.074 150 L CA 2.153 57.139 54.840 0.245 0.000 0.745 150 L CB -0.688 41.491 42.059 0.201 0.000 0.898 150 L HN 0.387 nan 8.230 nan 0.000 0.433 151 T N 0.061 114.769 114.554 0.256 0.000 2.720 151 T HA -0.201 4.153 4.350 0.007 0.000 0.268 151 T C 1.860 176.694 174.700 0.224 0.000 1.037 151 T CA 1.391 63.674 62.100 0.304 0.000 1.144 151 T CB -0.265 68.764 68.868 0.269 0.000 0.864 151 T HN 0.528 nan 8.240 nan 0.000 0.444 152 A N 1.106 124.035 122.820 0.182 0.000 1.858 152 A HA -0.046 4.278 4.320 0.007 0.000 0.216 152 A C 2.018 179.630 177.584 0.047 0.000 1.190 152 A CA 1.579 53.667 52.037 0.085 0.000 0.617 152 A CB -1.129 17.897 19.000 0.043 0.000 0.827 152 A HN 0.483 nan 8.150 nan 0.000 0.443 153 F N 0.929 120.868 119.950 -0.018 0.000 2.065 153 F HA -0.236 4.294 4.527 0.005 0.000 0.298 153 F C 2.247 177.984 175.800 -0.105 0.000 1.112 153 F CA 2.358 60.348 58.000 -0.018 0.000 1.212 153 F CB -0.358 38.696 39.000 0.089 0.000 0.975 153 F HN 0.043 nan 8.300 nan 0.000 0.476 154 V N 0.369 120.240 119.914 -0.073 0.000 2.307 154 V HA -0.272 3.852 4.120 0.007 0.000 0.245 154 V C 2.311 178.158 176.094 -0.410 0.000 1.045 154 V CA 1.633 63.694 62.300 -0.397 0.000 1.024 154 V CB -0.971 30.384 31.823 -0.780 0.000 0.651 154 V HN 0.463 nan 8.190 nan 0.000 0.449 155 L N 0.337 121.432 121.223 -0.215 0.000 1.990 155 L HA -0.193 4.151 4.340 0.007 0.000 0.213 155 L C 2.208 178.977 176.870 -0.168 0.000 1.072 155 L CA 2.003 56.782 54.840 -0.103 0.000 0.755 155 L CB -0.708 41.356 42.059 0.007 0.000 0.889 155 L HN 0.230 nan 8.230 nan 0.000 0.432 156 I N -0.978 119.472 120.570 -0.200 0.000 2.194 156 I HA -0.341 3.833 4.170 0.007 0.000 0.246 156 I C 2.531 178.514 176.117 -0.223 0.000 1.093 156 I CA 1.571 62.750 61.300 -0.202 0.000 1.355 156 I CB -0.504 37.425 38.000 -0.117 0.000 1.046 156 I HN 0.243 nan 8.210 nan 0.000 0.413 157 S N 0.418 115.907 115.700 -0.352 0.000 2.359 157 S HA -0.134 4.340 4.470 0.007 0.000 0.224 157 S C 1.977 176.442 174.600 -0.225 0.000 1.035 157 S CA 1.296 59.284 58.200 -0.353 0.000 1.018 157 S CB -0.313 62.598 63.200 -0.482 0.000 0.876 157 S HN 0.331 nan 8.310 nan 0.000 0.448 158 L N 1.329 122.428 121.223 -0.207 0.000 2.083 158 L HA -0.154 4.190 4.340 0.007 0.000 0.209 158 L C 2.695 179.510 176.870 -0.090 0.000 1.083 158 L CA 1.127 55.892 54.840 -0.125 0.000 0.752 158 L CB -0.607 41.398 42.059 -0.089 0.000 0.899 158 L HN 0.400 nan 8.230 nan 0.000 0.433 159 Q N -0.334 119.401 119.800 -0.107 0.000 2.167 159 Q HA -0.232 4.112 4.340 0.007 0.000 0.202 159 Q C 1.971 177.928 176.000 -0.072 0.000 0.970 159 Q CA 1.154 56.901 55.803 -0.093 0.000 0.855 159 Q CB -0.107 28.551 28.738 -0.134 0.000 0.911 159 Q HN 0.384 nan 8.270 nan 0.000 0.438 160 E N 0.978 121.132 120.200 -0.078 0.000 2.153 160 E HA -0.092 4.263 4.350 0.007 0.000 0.194 160 E C 1.378 177.953 176.600 -0.041 0.000 0.988 160 E CA 1.231 57.603 56.400 -0.048 0.000 0.811 160 E CB -0.026 29.637 29.700 -0.062 0.000 0.746 160 E HN 0.365 nan 8.360 nan 0.000 0.466 161 A N -0.394 122.394 122.820 -0.053 0.000 2.308 161 A HA 0.101 4.425 4.320 0.007 0.000 0.217 161 A C 1.742 179.314 177.584 -0.019 0.000 1.216 161 A CA 0.162 52.179 52.037 -0.033 0.000 0.864 161 A CB -0.122 18.855 19.000 -0.038 0.000 0.902 161 A HN 0.068 nan 8.150 nan 0.000 0.499 162 K N 0.665 121.051 120.400 -0.025 0.000 1.978 162 K HA -0.207 4.118 4.320 0.007 0.000 0.214 162 K C 1.029 177.624 176.600 -0.009 0.000 1.049 162 K CA 1.952 58.228 56.287 -0.017 0.000 0.939 162 K CB -0.191 32.294 32.500 -0.024 0.000 0.721 162 K HN 0.334 nan 8.250 nan 0.000 0.441 163 D N 0.531 120.926 120.400 -0.009 0.000 2.228 163 D HA -0.172 4.472 4.640 0.007 0.000 0.203 163 D C 1.801 178.100 176.300 -0.002 0.000 0.988 163 D CA 1.125 55.122 54.000 -0.005 0.000 0.864 163 D CB -0.127 40.670 40.800 -0.004 0.000 0.928 163 D HN 0.378 nan 8.370 nan 0.000 0.469 164 I N -0.500 120.069 120.570 -0.001 0.000 2.584 164 I HA -0.125 4.049 4.170 0.007 0.000 0.255 164 I C 1.601 177.724 176.117 0.009 0.000 1.145 164 I CA 0.580 61.882 61.300 0.002 0.000 1.462 164 I CB 0.224 38.225 38.000 0.003 0.000 1.102 164 I HN 0.020 nan 8.210 nan 0.000 0.433 165 c N -0.498 118.108 118.600 0.010 0.000 3.392 165 c HA 0.096 4.670 4.570 0.007 0.000 0.301 165 c C 2.381 176.480 174.090 0.016 0.000 1.354 165 c CA -0.538 55.802 56.329 0.018 0.000 1.732 165 c CB -0.275 42.250 42.510 0.025 0.000 2.269 165 c HN 0.454 nan 8.230 nan 0.000 0.673 166 E N 2.021 122.226 120.200 0.009 0.000 2.130 166 E HA -0.302 4.052 4.350 0.007 0.000 0.196 166 E C 1.904 178.509 176.600 0.009 0.000 0.998 166 E CA 1.664 58.069 56.400 0.007 0.000 0.806 166 E CB 0.068 29.769 29.700 0.002 0.000 0.738 166 E HN 0.636 nan 8.360 nan 0.000 0.459 167 E N 0.570 120.776 120.200 0.009 0.000 2.077 167 E HA -0.214 4.141 4.350 0.007 0.000 0.193 167 E C 1.862 178.470 176.600 0.013 0.000 0.989 167 E CA 1.822 58.228 56.400 0.009 0.000 0.800 167 E CB 0.011 29.716 29.700 0.008 0.000 0.746 167 E HN 0.361 nan 8.360 nan 0.000 0.452 168 Q N -0.921 118.890 119.800 0.018 0.000 2.398 168 Q HA 0.127 4.471 4.340 0.007 0.000 0.204 168 Q C -0.334 175.681 176.000 0.026 0.000 0.932 168 Q CA 0.426 56.242 55.803 0.023 0.000 0.916 168 Q CB 1.188 29.944 28.738 0.030 0.000 1.024 168 Q HN 0.057 nan 8.270 nan 0.000 0.504 169 V N 1.757 121.686 119.914 0.025 0.000 2.383 169 V HA 0.102 4.226 4.120 0.007 0.000 0.264 169 V C 0.310 176.416 176.094 0.019 0.000 1.001 169 V CA -0.477 61.840 62.300 0.027 0.000 0.828 169 V CB 0.726 32.571 31.823 0.037 0.000 1.069 169 V HN 0.294 nan 8.190 nan 0.000 0.451 170 N N 1.918 120.627 118.700 0.015 0.000 2.192 170 N HA -0.195 4.549 4.740 0.007 0.000 0.188 170 N C 1.888 177.402 175.510 0.007 0.000 1.013 170 N CA 1.601 54.656 53.050 0.009 0.000 0.863 170 N CB 0.132 38.623 38.487 0.006 0.000 0.990 170 N HN 0.732 nan 8.380 nan 0.000 0.430 171 S N 0.594 116.300 115.700 0.009 0.000 2.561 171 S HA 0.018 4.492 4.470 0.007 0.000 0.225 171 S C 1.796 176.402 174.600 0.011 0.000 0.977 171 S CA -0.037 58.166 58.200 0.005 0.000 0.926 171 S CB -0.105 63.097 63.200 0.002 0.000 0.769 171 S HN 0.117 nan 8.310 nan 0.000 0.533 172 L N 3.109 124.342 121.223 0.017 0.000 1.970 172 L HA 0.078 4.422 4.340 0.007 0.000 0.212 172 L C -0.975 175.903 176.870 0.014 0.000 1.071 172 L CA 1.851 56.704 54.840 0.021 0.000 0.751 172 L CB -1.707 40.363 42.059 0.018 0.000 0.889 172 L HN 0.136 nan 8.230 nan 0.000 0.432 173 P HA -0.131 nan 4.420 nan 0.000 0.215 173 P C 1.614 178.912 177.300 -0.003 0.000 1.157 173 P CA 1.943 65.042 63.100 -0.003 0.000 0.874 173 P CB -0.422 31.274 31.700 -0.006 0.000 0.790 174 G N -0.943 107.854 108.800 -0.005 0.000 2.432 174 G HA2 -0.257 3.707 3.960 0.007 0.000 0.219 174 G HA3 -0.257 3.707 3.960 0.007 0.000 0.219 174 G C 1.849 176.743 174.900 -0.011 0.000 1.135 174 G CA 1.058 46.152 45.100 -0.010 0.000 0.767 174 G HN 0.326 nan 8.290 nan 0.000 0.550 175 S N 0.107 115.808 115.700 0.001 0.000 2.355 175 S HA -0.033 4.441 4.470 0.007 0.000 0.222 175 S C 2.396 177.020 174.600 0.041 0.000 1.031 175 S CA 0.917 59.124 58.200 0.012 0.000 0.993 175 S CB -0.281 62.956 63.200 0.062 0.000 0.859 175 S HN 0.354 nan 8.310 nan 0.000 0.453 176 I N 1.091 121.687 120.570 0.043 0.000 2.163 176 I HA -0.195 3.979 4.170 0.007 0.000 0.243 176 I C 2.549 178.676 176.117 0.017 0.000 1.085 176 I CA 1.655 62.976 61.300 0.035 0.000 1.347 176 I CB -0.795 37.207 38.000 0.003 0.000 1.044 176 I HN 0.369 nan 8.210 nan 0.000 0.408 177 T N 0.063 114.618 114.554 0.001 0.000 2.708 177 T HA -0.230 4.124 4.350 0.007 0.000 0.266 177 T C 1.937 176.637 174.700 0.001 0.000 1.037 177 T CA 1.406 63.502 62.100 -0.007 0.000 1.146 177 T CB -0.172 68.689 68.868 -0.013 0.000 0.865 177 T HN 0.234 nan 8.240 nan 0.000 0.435 178 K N 0.877 121.274 120.400 -0.007 0.000 2.097 178 K HA 0.014 4.338 4.320 0.007 0.000 0.206 178 K C 2.406 179.014 176.600 0.014 0.000 1.049 178 K CA 1.110 57.390 56.287 -0.012 0.000 0.933 178 K CB -0.269 32.199 32.500 -0.053 0.000 0.717 178 K HN 0.282 nan 8.250 nan 0.000 0.442 179 A N 0.418 123.251 122.820 0.021 0.000 1.898 179 A HA -0.032 4.292 4.320 0.007 0.000 0.216 179 A C 2.344 180.000 177.584 0.119 0.000 1.181 179 A CA 1.699 53.787 52.037 0.084 0.000 0.620 179 A CB -1.214 17.893 19.000 0.178 0.000 0.819 179 A HN 0.502 nan 8.150 nan 0.000 0.442 180 G N 0.015 108.850 108.800 0.060 0.000 2.469 180 G HA2 -0.314 3.650 3.960 0.007 0.000 0.219 180 G HA3 -0.314 3.650 3.960 0.007 0.000 0.219 180 G C 1.160 176.082 174.900 0.036 0.000 1.150 180 G CA 1.382 46.496 45.100 0.024 0.000 0.763 180 G HN 0.451 nan 8.290 nan 0.000 0.561 181 D N -0.159 120.271 120.400 0.050 0.000 2.092 181 D HA -0.115 4.529 4.640 0.007 0.000 0.193 181 D C 1.980 178.332 176.300 0.087 0.000 0.994 181 D CA 0.653 54.683 54.000 0.050 0.000 0.828 181 D CB -0.463 40.367 40.800 0.049 0.000 0.963 181 D HN 0.290 nan 8.370 nan 0.000 0.450 182 F N 1.172 121.115 119.950 -0.012 0.000 2.102 182 F HA -0.127 4.405 4.527 0.007 0.000 0.298 182 F C 2.174 177.990 175.800 0.027 0.000 1.105 182 F CA 1.155 59.155 58.000 0.001 0.000 1.239 182 F CB -0.241 38.755 39.000 -0.007 0.000 0.991 182 F HN -0.094 nan 8.300 nan 0.000 0.474 183 L N 0.017 121.330 121.223 0.151 0.000 2.046 183 L HA -0.232 4.112 4.340 0.007 0.000 0.208 183 L C 2.478 179.354 176.870 0.009 0.000 1.077 183 L CA 1.997 56.883 54.840 0.076 0.000 0.747 183 L CB -0.918 41.209 42.059 0.113 0.000 0.896 183 L HN 0.275 nan 8.230 nan 0.000 0.432 184 E N 0.557 120.746 120.200 -0.019 0.000 2.072 184 E HA -0.218 4.137 4.350 0.007 0.000 0.191 184 E C 2.175 178.757 176.600 -0.030 0.000 0.985 184 E CA 1.165 57.545 56.400 -0.033 0.000 0.801 184 E CB -0.005 29.667 29.700 -0.047 0.000 0.750 184 E HN 0.431 nan 8.360 nan 0.000 0.452 185 A N 0.587 123.356 122.820 -0.084 0.000 2.121 185 A HA -0.087 4.237 4.320 0.007 0.000 0.218 185 A C 1.468 178.972 177.584 -0.133 0.000 1.154 185 A CA 1.182 53.157 52.037 -0.103 0.000 0.679 185 A CB -0.134 18.792 19.000 -0.123 0.000 0.795 185 A HN 0.325 nan 8.150 nan 0.000 0.458 186 N N -2.684 115.911 118.700 -0.175 0.000 2.143 186 N HA 0.044 4.788 4.740 0.007 0.000 0.222 186 N C 0.736 176.206 175.510 -0.066 0.000 1.264 186 N CA -0.040 52.904 53.050 -0.178 0.000 0.897 186 N CB 0.147 38.412 38.487 -0.371 0.000 1.092 186 N HN 0.525 nan 8.380 nan 0.000 0.516 187 Y N 1.394 121.630 120.300 -0.107 0.000 2.403 187 Y HA -0.023 4.531 4.550 0.007 0.000 0.291 187 Y C 2.173 178.060 175.900 -0.022 0.000 1.143 187 Y CA 1.194 59.263 58.100 -0.053 0.000 1.257 187 Y CB 0.282 38.716 38.460 -0.043 0.000 0.984 187 Y HN -0.106 nan 8.280 nan 0.000 0.550 188 M N -0.196 119.419 119.600 0.026 0.000 2.388 188 M HA -0.047 4.437 4.480 0.007 0.000 0.265 188 M C 1.159 177.419 176.300 -0.067 0.000 1.088 188 M CA 1.098 56.396 55.300 -0.004 0.000 1.134 188 M CB -0.280 32.343 32.600 0.039 0.000 1.384 188 M HN 0.054 nan 8.290 nan 0.000 0.447 189 N N -0.306 118.348 118.700 -0.078 0.000 2.461 189 N HA 0.056 4.800 4.740 0.007 0.000 0.188 189 N C -0.419 175.037 175.510 -0.090 0.000 1.134 189 N CA 0.132 53.139 53.050 -0.071 0.000 0.878 189 N CB -0.179 38.273 38.487 -0.059 0.000 0.972 189 N HN 0.166 nan 8.380 nan 0.000 0.456 190 L N 1.358 122.487 121.223 -0.156 0.000 2.490 190 L HA -0.027 4.317 4.340 0.007 0.000 0.274 190 L C 1.356 178.164 176.870 -0.103 0.000 1.201 190 L CA 0.794 55.538 54.840 -0.160 0.000 0.869 190 L CB 0.709 42.578 42.059 -0.317 0.000 1.123 190 L HN 0.082 nan 8.230 nan 0.000 0.484 191 Q N 2.497 122.267 119.800 -0.049 0.000 2.548 191 Q HA 0.221 4.566 4.340 0.007 0.000 0.230 191 Q C 0.280 176.286 176.000 0.010 0.000 0.899 191 Q CA 0.508 56.299 55.803 -0.020 0.000 0.936 191 Q CB 0.162 28.895 28.738 -0.009 0.000 1.114 191 Q HN 0.487 nan 8.270 nan 0.000 0.606 192 R N 0.970 121.491 120.500 0.034 0.000 2.537 192 R HA 0.153 4.497 4.340 0.007 0.000 0.280 192 R C 1.244 177.616 176.300 0.120 0.000 1.058 192 R CA 0.078 56.228 56.100 0.084 0.000 1.057 192 R CB 0.505 30.872 30.300 0.112 0.000 0.973 192 R HN 0.087 nan 8.270 nan 0.000 0.438 193 S N 2.116 117.908 115.700 0.154 0.000 2.383 193 S HA -0.211 4.263 4.470 0.007 0.000 0.229 193 S C 1.509 176.270 174.600 0.267 0.000 1.030 193 S CA 1.187 59.523 58.200 0.227 0.000 1.002 193 S CB -0.301 63.028 63.200 0.215 0.000 0.829 193 S HN 0.660 nan 8.310 nan 0.000 0.467 194 Y N 2.761 123.143 120.300 0.137 0.000 2.070 194 Y HA -0.263 4.291 4.550 0.006 0.000 0.280 194 Y C 2.614 178.561 175.900 0.080 0.000 1.148 194 Y CA 2.180 60.351 58.100 0.118 0.000 1.125 194 Y CB -1.073 37.431 38.460 0.074 0.000 0.975 194 Y HN 0.207 nan 8.280 nan 0.000 0.492 195 T N 0.394 115.066 114.554 0.196 0.000 2.684 195 T HA -0.243 4.111 4.350 0.007 0.000 0.267 195 T C 2.091 176.799 174.700 0.012 0.000 1.036 195 T CA 2.202 64.347 62.100 0.075 0.000 1.148 195 T CB -1.202 67.727 68.868 0.102 0.000 0.863 195 T HN 0.478 nan 8.240 nan 0.000 0.436 196 V N 1.222 121.162 119.914 0.043 0.000 2.392 196 V HA -0.080 4.044 4.120 0.007 0.000 0.249 196 V C 2.599 178.835 176.094 0.238 0.000 1.059 196 V CA 1.637 64.004 62.300 0.111 0.000 1.051 196 V CB -1.490 30.419 31.823 0.143 0.000 0.658 196 V HN 0.460 nan 8.190 nan 0.000 0.455 197 A N 0.533 123.390 122.820 0.061 0.000 1.845 197 A HA -0.086 4.238 4.320 0.007 0.000 0.215 197 A C 2.349 179.832 177.584 -0.168 0.000 1.195 197 A CA 2.171 54.141 52.037 -0.111 0.000 0.616 197 A CB -0.708 18.145 19.000 -0.244 0.000 0.832 197 A HN 0.607 nan 8.150 nan 0.000 0.443 198 I N -0.772 119.580 120.570 -0.364 0.000 2.286 198 I HA -0.160 4.014 4.170 0.007 0.000 0.245 198 I C 2.642 178.599 176.117 -0.268 0.000 1.104 198 I CA 1.185 62.112 61.300 -0.621 0.000 1.397 198 I CB -0.138 37.298 38.000 -0.940 0.000 1.072 198 I HN 0.331 nan 8.210 nan 0.000 0.417 199 A N 0.375 123.148 122.820 -0.078 0.000 1.969 199 A HA -0.083 4.241 4.320 0.007 0.000 0.218 199 A C 2.290 179.860 177.584 -0.023 0.000 1.169 199 A CA 1.491 53.556 52.037 0.047 0.000 0.635 199 A CB -1.321 17.826 19.000 0.244 0.000 0.810 199 A HN 0.516 nan 8.150 nan 0.000 0.445 200 G N -1.674 107.118 108.800 -0.013 0.000 2.408 200 G HA2 -0.231 3.733 3.960 0.007 0.000 0.217 200 G HA3 -0.231 3.733 3.960 0.007 0.000 0.217 200 G C 1.524 176.187 174.900 -0.395 0.000 1.150 200 G CA 1.221 46.120 45.100 -0.334 0.000 0.776 200 G HN 0.555 nan 8.290 nan 0.000 0.542 201 Y N 2.107 122.187 120.300 -0.367 0.000 2.200 201 Y HA 0.116 4.670 4.550 0.006 0.000 0.290 201 Y C 2.848 178.623 175.900 -0.207 0.000 1.137 201 Y CA 0.873 58.813 58.100 -0.268 0.000 1.163 201 Y CB -0.654 37.741 38.460 -0.108 0.000 0.988 201 Y HN 0.242 nan 8.280 nan 0.000 0.518 202 A N 0.620 123.256 122.820 -0.307 0.000 1.873 202 A HA -0.219 4.105 4.320 0.007 0.000 0.218 202 A C 2.385 179.788 177.584 -0.302 0.000 1.193 202 A CA 2.228 54.069 52.037 -0.327 0.000 0.629 202 A CB -1.280 17.618 19.000 -0.170 0.000 0.826 202 A HN 0.547 nan 8.150 nan 0.000 0.447 203 L N -1.058 119.997 121.223 -0.280 0.000 2.056 203 L HA -0.151 4.193 4.340 0.007 0.000 0.207 203 L C 3.112 179.810 176.870 -0.286 0.000 1.078 203 L CA 0.931 55.604 54.840 -0.278 0.000 0.749 203 L CB -0.529 41.316 42.059 -0.357 0.000 0.901 203 L HN 0.450 nan 8.230 nan 0.000 0.433 204 A N -0.563 122.059 122.820 -0.330 0.000 1.908 204 A HA -0.288 4.036 4.320 0.007 0.000 0.218 204 A C 2.207 179.648 177.584 -0.238 0.000 1.181 204 A CA 1.676 53.546 52.037 -0.278 0.000 0.627 204 A CB -0.545 18.289 19.000 -0.277 0.000 0.818 204 A HN 0.452 nan 8.150 nan 0.000 0.445 205 Q N -1.344 118.260 119.800 -0.327 0.000 2.197 205 Q HA -0.154 4.190 4.340 0.007 0.000 0.207 205 Q C 1.983 177.867 176.000 -0.192 0.000 0.984 205 Q CA 1.886 57.511 55.803 -0.297 0.000 0.869 205 Q CB -0.196 28.279 28.738 -0.439 0.000 0.906 205 Q HN 0.769 nan 8.270 nan 0.000 0.426 206 M N -2.530 116.960 119.600 -0.184 0.000 2.501 206 M HA 0.131 4.615 4.480 0.007 0.000 0.261 206 M C 1.009 177.241 176.300 -0.113 0.000 1.129 206 M CA 0.785 56.006 55.300 -0.131 0.000 1.126 206 M CB 0.952 33.478 32.600 -0.122 0.000 1.359 206 M HN 0.330 nan 8.290 nan 0.000 0.471 207 G N 1.235 109.956 108.800 -0.132 0.000 2.131 207 G HA2 -0.196 3.768 3.960 0.007 0.000 0.223 207 G HA3 -0.196 3.768 3.960 0.007 0.000 0.223 207 G C 0.465 175.295 174.900 -0.116 0.000 0.990 207 G CA -0.225 44.807 45.100 -0.112 0.000 0.671 207 G HN 0.429 nan 8.290 nan 0.000 0.521 208 R N -0.837 119.577 120.500 -0.145 0.000 2.427 208 R HA 0.287 4.631 4.340 0.007 0.000 0.262 208 R C 0.404 176.585 176.300 -0.198 0.000 0.943 208 R CA -0.305 55.708 56.100 -0.145 0.000 1.081 208 R CB 0.417 30.635 30.300 -0.135 0.000 1.166 208 R HN 0.382 nan 8.270 nan 0.000 0.534 209 L N 1.878 122.967 121.223 -0.223 0.000 2.288 209 L HA 0.313 4.657 4.340 0.007 0.000 0.283 209 L C -0.672 176.102 176.870 -0.160 0.000 1.072 209 L CA 0.299 54.977 54.840 -0.271 0.000 0.862 209 L CB 0.091 41.935 42.059 -0.358 0.000 1.245 209 L HN -0.054 nan 8.230 nan 0.000 0.432 210 K N 2.225 122.555 120.400 -0.117 0.000 2.578 210 K HA 0.711 5.035 4.320 0.007 0.000 0.287 210 K C 0.324 176.912 176.600 -0.020 0.000 1.010 210 K CA -0.514 55.740 56.287 -0.055 0.000 0.889 210 K CB 1.557 34.025 32.500 -0.054 0.000 1.514 210 K HN 0.511 nan 8.250 nan 0.000 0.424 211 G N 1.283 110.084 108.800 0.001 0.000 2.660 211 G HA2 -0.308 3.656 3.960 0.007 0.000 0.321 211 G HA3 -0.308 3.656 3.960 0.007 0.000 0.321 211 G C -1.659 173.263 174.900 0.037 0.000 1.246 211 G CA 0.601 45.711 45.100 0.016 0.000 1.000 211 G HN 0.521 nan 8.290 nan 0.000 0.550 212 P HA 0.055 nan 4.420 nan 0.000 0.216 212 P C 2.323 179.686 177.300 0.106 0.000 1.153 212 P CA 1.349 64.488 63.100 0.065 0.000 0.848 212 P CB -0.107 31.626 31.700 0.055 0.000 0.787 213 L N -1.082 120.197 121.223 0.093 0.000 1.989 213 L HA -0.166 4.178 4.340 0.007 0.000 0.211 213 L C 2.389 179.346 176.870 0.144 0.000 1.071 213 L CA 1.643 56.562 54.840 0.132 0.000 0.749 213 L CB -1.878 40.138 42.059 -0.072 0.000 0.890 213 L HN -0.049 nan 8.230 nan 0.000 0.431 214 L N 0.076 121.337 121.223 0.063 0.000 1.990 214 L HA -0.285 4.060 4.340 0.007 0.000 0.213 214 L C 2.316 179.312 176.870 0.210 0.000 1.072 214 L CA 2.178 57.089 54.840 0.118 0.000 0.755 214 L CB -1.234 40.860 42.059 0.059 0.000 0.889 214 L HN 0.473 nan 8.230 nan 0.000 0.432 215 N N -0.137 118.650 118.700 0.145 0.000 2.061 215 N HA -0.315 4.430 4.740 0.007 0.000 0.193 215 N C 1.979 177.579 175.510 0.151 0.000 1.030 215 N CA 2.213 55.339 53.050 0.128 0.000 0.856 215 N CB -0.303 38.237 38.487 0.089 0.000 1.023 215 N HN 0.533 nan 8.380 nan 0.000 0.424 216 K N -1.063 119.456 120.400 0.198 0.000 2.097 216 K HA -0.164 4.160 4.320 0.007 0.000 0.205 216 K C 2.021 178.788 176.600 0.278 0.000 1.050 216 K CA 1.188 57.596 56.287 0.203 0.000 0.938 216 K CB -0.447 32.184 32.500 0.218 0.000 0.718 216 K HN 0.288 nan 8.250 nan 0.000 0.442 217 F N 1.517 121.627 119.950 0.267 0.000 2.102 217 F HA -0.110 4.421 4.527 0.007 0.000 0.298 217 F C 1.579 177.593 175.800 0.357 0.000 1.105 217 F CA 1.317 59.518 58.000 0.334 0.000 1.239 217 F CB -0.225 38.917 39.000 0.236 0.000 0.991 217 F HN -0.032 nan 8.300 nan 0.000 0.474 218 L N 0.065 121.274 121.223 -0.024 0.000 2.141 218 L HA -0.141 4.203 4.340 0.007 0.000 0.209 218 L C 1.975 178.755 176.870 -0.150 0.000 1.094 218 L CA 1.700 56.418 54.840 -0.204 0.000 0.763 218 L CB -0.893 41.157 42.059 -0.016 0.000 0.908 218 L HN 0.360 nan 8.230 nan 0.000 0.437 219 T N -5.976 108.543 114.554 -0.059 0.000 3.278 219 T HA 0.070 4.425 4.350 0.007 0.000 0.251 219 T C 1.114 175.731 174.700 -0.139 0.000 1.039 219 T CA 0.075 62.127 62.100 -0.081 0.000 0.935 219 T CB 0.156 69.014 68.868 -0.017 0.000 1.034 219 T HN 0.041 nan 8.240 nan 0.000 0.575 220 T N 1.359 115.780 114.554 -0.222 0.000 2.990 220 T HA 0.471 4.825 4.350 0.007 0.000 0.249 220 T C 1.174 175.503 174.700 -0.619 0.000 1.039 220 T CA 0.088 62.036 62.100 -0.252 0.000 1.036 220 T CB -0.006 68.856 68.868 -0.009 0.000 0.994 220 T HN 0.657 nan 8.240 nan 0.000 0.489 221 A N 2.291 124.433 122.820 -1.129 0.000 2.545 221 A HA 0.511 4.835 4.320 0.007 0.000 0.253 221 A C 0.690 177.874 177.584 -0.666 0.000 1.074 221 A CA -0.262 50.929 52.037 -1.411 0.000 0.760 221 A CB -0.470 17.505 19.000 -1.707 0.000 1.005 221 A HN 0.487 nan 8.150 nan 0.000 0.506 222 K N 2.459 122.538 120.400 -0.534 0.000 2.322 222 K HA 0.409 4.733 4.320 0.007 0.000 0.283 222 K C 0.380 176.794 176.600 -0.310 0.000 1.042 222 K CA 0.204 56.293 56.287 -0.330 0.000 0.958 222 K CB -0.165 32.186 32.500 -0.249 0.000 0.984 222 K HN 0.864 nan 8.250 nan 0.000 0.473 223 D N 0.274 120.541 120.400 -0.221 0.000 3.070 223 D HA -0.246 4.398 4.640 0.007 0.000 0.220 223 D C 0.765 176.935 176.300 -0.217 0.000 1.176 223 D CA 2.613 56.504 54.000 -0.182 0.000 0.924 223 D CB -1.939 38.776 40.800 -0.141 0.000 1.124 223 D HN 1.695 nan 8.370 nan 0.000 0.411 224 K N -0.910 119.331 120.400 -0.265 0.000 3.069 224 K HA -0.325 4.000 4.320 0.007 0.000 0.267 224 K C 0.681 177.156 176.600 -0.208 0.000 1.082 224 K CA 2.620 58.757 56.287 -0.251 0.000 0.782 224 K CB -3.161 29.115 32.500 -0.373 0.000 1.230 224 K HN 0.974 nan 8.250 nan 0.000 0.488 225 N N -2.234 116.331 118.700 -0.225 0.000 2.067 225 N HA 0.060 4.804 4.740 0.007 0.000 0.227 225 N C 0.162 175.515 175.510 -0.262 0.000 1.348 225 N CA -0.048 52.929 53.050 -0.123 0.000 0.879 225 N CB 0.616 39.056 38.487 -0.077 0.000 1.109 225 N HN 0.803 nan 8.380 nan 0.000 0.501 226 R N -0.707 119.494 120.500 -0.498 0.000 2.663 226 R HA 0.295 4.639 4.340 0.007 0.000 0.267 226 R C -2.007 174.023 176.300 -0.449 0.000 1.038 226 R CA -0.858 54.875 56.100 -0.612 0.000 0.886 226 R CB 0.937 30.310 30.300 -1.545 0.000 1.249 226 R HN -0.000 nan 8.270 nan 0.000 0.463 227 W N 2.155 123.249 121.300 -0.343 0.000 2.475 227 W HA 0.349 5.013 4.660 0.008 0.000 0.317 227 W C -0.485 175.959 176.519 -0.125 0.000 1.046 227 W CA -0.287 56.949 57.345 -0.181 0.000 1.215 227 W CB 2.206 31.610 29.460 -0.094 0.000 1.335 227 W HN 0.779 nan 8.180 nan 0.000 0.471 228 E N 1.476 121.725 120.200 0.082 0.000 2.412 228 E HA 0.493 4.847 4.350 0.007 0.000 0.279 228 E C -1.534 175.125 176.600 0.098 0.000 0.984 228 E CA -0.917 55.537 56.400 0.091 0.000 0.788 228 E CB 2.755 32.464 29.700 0.016 0.000 1.277 228 E HN 0.091 nan 8.360 nan 0.000 0.455 229 D N 0.624 121.099 120.400 0.124 0.000 2.552 229 D HA 0.368 5.012 4.640 0.007 0.000 0.239 229 D C -2.568 173.781 176.300 0.083 0.000 1.139 229 D CA -1.472 52.590 54.000 0.103 0.000 0.914 229 D CB 2.032 42.916 40.800 0.140 0.000 1.461 229 D HN 0.213 nan 8.370 nan 0.000 0.462 230 P HA 0.438 nan 4.420 nan 0.000 0.275 230 P C 0.100 177.425 177.300 0.042 0.000 1.227 230 P CA 0.286 63.409 63.100 0.039 0.000 0.781 230 P CB 0.839 32.555 31.700 0.026 0.000 0.906 231 G N 1.068 109.875 108.800 0.011 0.000 2.298 231 G HA2 -0.063 3.902 3.960 0.007 0.000 0.309 231 G HA3 -0.063 3.902 3.960 0.007 0.000 0.309 231 G C -1.098 173.730 174.900 -0.120 0.000 1.279 231 G CA -0.973 44.110 45.100 -0.028 0.000 1.042 231 G HN 0.635 nan 8.290 nan 0.000 0.480 232 K N 0.781 120.989 120.400 -0.320 0.000 2.430 232 K HA 0.111 4.435 4.320 0.007 0.000 0.280 232 K C 1.456 177.817 176.600 -0.399 0.000 1.063 232 K CA 0.147 56.133 56.287 -0.501 0.000 1.071 232 K CB 0.452 32.378 32.500 -0.956 0.000 0.899 232 K HN 0.452 nan 8.250 nan 0.000 0.473 233 Q N 3.417 123.102 119.800 -0.191 0.000 2.364 233 Q HA -0.157 4.187 4.340 0.007 0.000 0.209 233 Q C 1.505 177.464 176.000 -0.069 0.000 0.977 233 Q CA 1.194 56.954 55.803 -0.072 0.000 0.885 233 Q CB 0.040 28.756 28.738 -0.036 0.000 0.941 233 Q HN 0.765 nan 8.270 nan 0.000 0.464 234 L N -0.568 120.566 121.223 -0.149 0.000 2.083 234 L HA -0.217 4.127 4.340 0.007 0.000 0.209 234 L C 2.080 179.047 176.870 0.161 0.000 1.083 234 L CA 0.931 55.721 54.840 -0.084 0.000 0.752 234 L CB -0.594 41.435 42.059 -0.051 0.000 0.899 234 L HN 0.209 nan 8.230 nan 0.000 0.433 235 Y N 0.267 120.591 120.300 0.040 0.000 2.151 235 Y HA -0.249 4.305 4.550 0.006 0.000 0.284 235 Y C 2.559 178.600 175.900 0.235 0.000 1.166 235 Y CA 0.764 58.937 58.100 0.122 0.000 1.163 235 Y CB -1.173 37.302 38.460 0.025 0.000 0.974 235 Y HN 0.333 nan 8.280 nan 0.000 0.511 236 N N -0.265 118.634 118.700 0.332 0.000 2.270 236 N HA -0.095 4.649 4.740 0.007 0.000 0.181 236 N C 2.079 177.776 175.510 0.312 0.000 1.016 236 N CA 1.054 54.284 53.050 0.300 0.000 0.870 236 N CB -0.600 38.041 38.487 0.256 0.000 0.979 236 N HN 0.191 nan 8.380 nan 0.000 0.431 237 V N 1.712 121.773 119.914 0.245 0.000 2.295 237 V HA -0.200 3.925 4.120 0.007 0.000 0.246 237 V C 2.432 178.617 176.094 0.152 0.000 1.049 237 V CA 1.636 64.040 62.300 0.173 0.000 1.024 237 V CB -0.458 31.274 31.823 -0.153 0.000 0.648 237 V HN 0.368 nan 8.190 nan 0.000 0.447 238 E N 0.244 120.553 120.200 0.180 0.000 2.028 238 E HA -0.217 4.137 4.350 0.007 0.000 0.191 238 E C 2.287 178.993 176.600 0.177 0.000 0.988 238 E CA 1.398 57.910 56.400 0.186 0.000 0.799 238 E CB -0.212 29.697 29.700 0.349 0.000 0.755 238 E HN 0.529 nan 8.360 nan 0.000 0.447 239 A N 0.321 123.310 122.820 0.283 0.000 1.908 239 A HA -0.165 4.160 4.320 0.007 0.000 0.218 239 A C 2.373 180.010 177.584 0.089 0.000 1.181 239 A CA 2.114 54.253 52.037 0.171 0.000 0.627 239 A CB -0.945 18.195 19.000 0.233 0.000 0.818 239 A HN 0.340 nan 8.150 nan 0.000 0.445 240 T N -0.179 114.456 114.554 0.134 0.000 2.915 240 T HA -0.054 4.300 4.350 0.007 0.000 0.269 240 T C 2.149 176.862 174.700 0.023 0.000 1.071 240 T CA 1.431 63.595 62.100 0.107 0.000 1.132 240 T CB -0.189 68.766 68.868 0.145 0.000 0.878 240 T HN 0.464 nan 8.240 nan 0.000 0.479 241 S N 0.308 116.007 115.700 -0.002 0.000 2.387 241 S HA -0.026 4.448 4.470 0.007 0.000 0.226 241 S C 1.653 176.122 174.600 -0.218 0.000 1.026 241 S CA 0.677 58.813 58.200 -0.107 0.000 0.972 241 S CB -0.350 62.761 63.200 -0.148 0.000 0.814 241 S HN 0.478 nan 8.310 nan 0.000 0.477 242 Y N 1.927 122.118 120.300 -0.182 0.000 2.145 242 Y HA -0.106 4.448 4.550 0.007 0.000 0.286 242 Y C 2.666 178.354 175.900 -0.353 0.000 1.145 242 Y CA 0.566 58.489 58.100 -0.295 0.000 1.148 242 Y CB -1.012 37.314 38.460 -0.223 0.000 0.981 242 Y HN 0.258 nan 8.280 nan 0.000 0.507 243 A N -0.284 122.392 122.820 -0.241 0.000 1.902 243 A HA -0.194 4.130 4.320 0.007 0.000 0.217 243 A C 2.221 179.668 177.584 -0.227 0.000 1.181 243 A CA 1.685 53.460 52.037 -0.436 0.000 0.623 243 A CB -1.177 16.905 19.000 -1.530 0.000 0.818 243 A HN 0.432 nan 8.150 nan 0.000 0.443 244 L N -0.263 120.863 121.223 -0.162 0.000 2.043 244 L HA -0.149 4.195 4.340 0.007 0.000 0.212 244 L C 2.211 179.046 176.870 -0.058 0.000 1.075 244 L CA 1.863 56.675 54.840 -0.045 0.000 0.752 244 L CB -0.599 41.450 42.059 -0.016 0.000 0.891 244 L HN 0.393 nan 8.230 nan 0.000 0.432 245 L N -0.835 120.276 121.223 -0.187 0.000 2.093 245 L HA -0.118 4.226 4.340 0.007 0.000 0.208 245 L C 2.631 179.447 176.870 -0.090 0.000 1.085 245 L CA 0.999 55.677 54.840 -0.270 0.000 0.755 245 L CB -0.763 40.821 42.059 -0.792 0.000 0.904 245 L HN 0.405 nan 8.230 nan 0.000 0.435 246 A N 0.234 123.015 122.820 -0.064 0.000 1.855 246 A HA -0.166 4.158 4.320 0.007 0.000 0.215 246 A C 2.207 179.757 177.584 -0.058 0.000 1.191 246 A CA 1.375 53.411 52.037 -0.000 0.000 0.613 246 A CB -0.738 18.060 19.000 -0.337 0.000 0.829 246 A HN 0.321 nan 8.150 nan 0.000 0.442 247 L N -1.055 120.169 121.223 0.002 0.000 2.042 247 L HA -0.201 4.143 4.340 0.007 0.000 0.210 247 L C 2.435 179.292 176.870 -0.021 0.000 1.076 247 L CA 0.836 55.696 54.840 0.032 0.000 0.749 247 L CB -0.587 41.518 42.059 0.076 0.000 0.893 247 L HN 0.286 nan 8.230 nan 0.000 0.432 248 L N -0.363 120.871 121.223 0.018 0.000 2.127 248 L HA -0.240 4.104 4.340 0.007 0.000 0.211 248 L C 2.570 179.420 176.870 -0.034 0.000 1.089 248 L CA 1.588 56.440 54.840 0.021 0.000 0.757 248 L CB -0.724 41.407 42.059 0.120 0.000 0.899 248 L HN 0.291 nan 8.230 nan 0.000 0.434 249 Q N -0.661 119.138 119.800 -0.002 0.000 2.083 249 Q HA -0.079 4.266 4.340 0.007 0.000 0.198 249 Q C 1.989 177.940 176.000 -0.083 0.000 0.969 249 Q CA 1.395 57.192 55.803 -0.009 0.000 0.838 249 Q CB -0.195 28.556 28.738 0.022 0.000 0.900 249 Q HN 0.514 nan 8.270 nan 0.000 0.436 250 L N -0.063 121.094 121.223 -0.110 0.000 2.622 250 L HA 0.060 4.404 4.340 0.007 0.000 0.233 250 L C 1.350 178.105 176.870 -0.191 0.000 1.156 250 L CA 0.747 55.515 54.840 -0.121 0.000 0.866 250 L CB -0.910 41.097 42.059 -0.086 0.000 0.980 250 L HN 0.317 nan 8.230 nan 0.000 0.448 251 K N -0.329 119.868 120.400 -0.338 0.000 3.193 251 K HA -0.290 4.034 4.320 0.007 0.000 0.294 251 K C 0.677 176.817 176.600 -0.767 0.000 1.185 251 K CA 1.522 57.359 56.287 -0.750 0.000 0.866 251 K CB -2.955 29.317 32.500 -0.380 0.000 1.227 251 K HN 0.504 nan 8.250 nan 0.000 0.467 252 D N -0.152 120.030 120.400 -0.364 0.000 2.826 252 D HA 0.192 4.836 4.640 0.007 0.000 0.229 252 D C 0.767 177.070 176.300 0.004 0.000 1.091 252 D CA -0.644 53.296 54.000 -0.100 0.000 1.061 252 D CB -1.120 39.696 40.800 0.026 0.000 1.155 252 D HN 0.492 nan 8.370 nan 0.000 0.450 253 F N 0.089 120.134 119.950 0.159 0.000 2.449 253 F HA -0.077 4.454 4.527 0.006 0.000 0.299 253 F C 2.036 177.943 175.800 0.179 0.000 1.092 253 F CA 0.558 58.661 58.000 0.171 0.000 1.446 253 F CB -0.268 38.809 39.000 0.128 0.000 1.084 253 F HN 0.194 nan 8.300 nan 0.000 0.567 254 D N -1.649 118.939 120.400 0.313 0.000 2.340 254 D HA -0.070 4.574 4.640 0.007 0.000 0.220 254 D C 1.575 178.004 176.300 0.216 0.000 1.039 254 D CA 0.427 54.564 54.000 0.229 0.000 0.866 254 D CB -0.114 40.790 40.800 0.173 0.000 0.913 254 D HN 0.182 nan 8.370 nan 0.000 0.523 255 F N -0.558 119.471 119.950 0.133 0.000 2.680 255 F HA 0.117 4.648 4.527 0.007 0.000 0.290 255 F C 1.889 177.763 175.800 0.124 0.000 1.114 255 F CA 0.257 58.324 58.000 0.112 0.000 1.333 255 F CB -0.066 39.006 39.000 0.120 0.000 1.091 255 F HN -0.044 nan 8.300 nan 0.000 0.606 256 V N -0.330 119.832 119.914 0.413 0.000 2.427 256 V HA -0.035 4.090 4.120 0.007 0.000 0.248 256 V C -0.658 175.533 176.094 0.161 0.000 1.051 256 V CA 1.362 63.846 62.300 0.306 0.000 1.048 256 V CB -2.053 29.952 31.823 0.304 0.000 0.666 256 V HN 0.076 nan 8.190 nan 0.000 0.456 257 P HA -0.083 nan 4.420 nan 0.000 0.216 257 P C -1.251 176.075 177.300 0.045 0.000 1.157 257 P CA 2.502 65.650 63.100 0.079 0.000 0.880 257 P CB -1.453 30.308 31.700 0.101 0.000 0.791 258 P HA -0.108 nan 4.420 nan 0.000 0.215 258 P C 1.731 179.101 177.300 0.117 0.000 1.157 258 P CA 1.050 64.177 63.100 0.045 0.000 0.863 258 P CB -0.525 31.153 31.700 -0.036 0.000 0.787 259 V N -0.292 119.716 119.914 0.156 0.000 2.332 259 V HA -0.202 3.922 4.120 0.007 0.000 0.248 259 V C 2.475 178.668 176.094 0.166 0.000 1.055 259 V CA 1.776 64.204 62.300 0.215 0.000 1.038 259 V CB -1.153 30.845 31.823 0.291 0.000 0.651 259 V HN -0.049 nan 8.190 nan 0.000 0.450 260 V N 0.039 119.959 119.914 0.011 0.000 2.490 260 V HA -0.254 3.870 4.120 0.007 0.000 0.250 260 V C 2.499 178.571 176.094 -0.037 0.000 1.061 260 V CA 2.385 64.600 62.300 -0.140 0.000 1.064 260 V CB -0.807 30.700 31.823 -0.527 0.000 0.670 260 V HN 0.554 nan 8.190 nan 0.000 0.461 261 R N -1.049 119.469 120.500 0.030 0.000 2.073 261 R HA -0.205 4.139 4.340 0.007 0.000 0.229 261 R C 2.181 178.534 176.300 0.089 0.000 1.120 261 R CA 1.795 57.924 56.100 0.049 0.000 0.967 261 R CB -0.445 29.889 30.300 0.058 0.000 0.862 261 R HN 0.585 nan 8.270 nan 0.000 0.436 262 W N 1.197 122.483 121.300 -0.024 0.000 2.363 262 W HA -0.142 4.522 4.660 0.006 0.000 0.296 262 W C 1.395 177.896 176.519 -0.029 0.000 1.212 262 W CA 1.317 58.653 57.345 -0.015 0.000 1.260 262 W CB -0.082 29.381 29.460 0.005 0.000 1.131 262 W HN 0.077 nan 8.180 nan 0.000 0.530 263 L N 0.550 121.890 121.223 0.195 0.000 2.027 263 L HA -0.241 4.103 4.340 0.007 0.000 0.206 263 L C 2.387 179.130 176.870 -0.210 0.000 1.074 263 L CA 1.608 56.435 54.840 -0.022 0.000 0.745 263 L CB -1.077 41.032 42.059 0.082 0.000 0.898 263 L HN 0.049 nan 8.230 nan 0.000 0.433 264 N N -0.182 118.438 118.700 -0.133 0.000 2.289 264 N HA -0.195 4.549 4.740 0.007 0.000 0.184 264 N C 1.562 176.966 175.510 -0.176 0.000 1.016 264 N CA 1.101 54.065 53.050 -0.142 0.000 0.872 264 N CB -0.003 38.450 38.487 -0.058 0.000 0.973 264 N HN 0.488 nan 8.380 nan 0.000 0.433 265 E N 0.609 120.679 120.200 -0.215 0.000 2.208 265 E HA -0.105 4.249 4.350 0.007 0.000 0.193 265 E C 1.630 178.036 176.600 -0.323 0.000 0.988 265 E CA 0.474 56.733 56.400 -0.235 0.000 0.828 265 E CB 0.119 29.672 29.700 -0.247 0.000 0.763 265 E HN 0.246 nan 8.360 nan 0.000 0.478 266 Q N 0.423 119.935 119.800 -0.480 0.000 2.291 266 Q HA -0.082 4.262 4.340 0.007 0.000 0.206 266 Q C 0.337 176.195 176.000 -0.237 0.000 0.976 266 Q CA 0.614 56.145 55.803 -0.454 0.000 0.875 266 Q CB -0.185 28.215 28.738 -0.562 0.000 0.927 266 Q HN 0.234 nan 8.270 nan 0.000 0.450 267 R N -0.556 119.797 120.500 -0.245 0.000 3.416 267 R HA -0.239 4.105 4.340 0.007 0.000 0.263 267 R C -0.793 175.335 176.300 -0.286 0.000 1.053 267 R CA 0.328 56.298 56.100 -0.216 0.000 0.705 267 R CB -2.300 28.020 30.300 0.035 0.000 1.124 267 R HN 0.192 nan 8.270 nan 0.000 0.444 268 Y N -0.281 119.687 120.300 -0.553 0.000 2.320 268 Y HA 0.241 4.795 4.550 0.007 0.000 0.334 268 Y C 0.273 175.856 175.900 -0.529 0.000 1.055 268 Y CA -0.661 57.220 58.100 -0.365 0.000 1.143 268 Y CB 0.609 38.918 38.460 -0.253 0.000 1.193 268 Y HN 0.118 nan 8.280 nan 0.000 0.477 269 Y N 3.488 123.506 120.300 -0.470 0.000 2.588 269 Y HA 0.409 4.963 4.550 0.006 0.000 0.247 269 Y C 1.067 176.958 175.900 -0.014 0.000 1.157 269 Y CA -0.087 57.974 58.100 -0.065 0.000 1.215 269 Y CB 0.497 39.025 38.460 0.114 0.000 1.245 269 Y HN 0.929 nan 8.280 nan 0.000 0.534 270 G N 0.359 108.774 108.800 -0.641 0.000 2.860 270 G HA2 0.286 4.250 3.960 0.007 0.000 0.553 270 G HA3 0.286 4.250 3.960 0.007 0.000 0.553 270 G C 0.079 175.038 174.900 0.099 0.000 1.439 270 G CA -0.169 44.797 45.100 -0.223 0.000 0.879 270 G HN 1.202 nan 8.290 nan 0.000 0.545 271 G N -1.634 107.264 108.800 0.163 0.000 2.692 271 G HA2 0.540 4.505 3.960 0.007 0.000 0.686 271 G HA3 0.540 4.505 3.960 0.007 0.000 0.686 271 G C 1.129 176.141 174.900 0.186 0.000 1.243 271 G CA 0.804 46.025 45.100 0.200 0.000 0.782 271 G HN 3.262 nan 8.290 nan 0.000 0.625 272 G N -0.440 108.466 108.800 0.176 0.000 2.570 272 G HA2 0.392 4.356 3.960 0.007 0.000 0.686 272 G HA3 0.392 4.356 3.960 0.007 0.000 0.686 272 G C -0.185 174.836 174.900 0.201 0.000 1.257 272 G CA 0.092 45.302 45.100 0.182 0.000 0.846 272 G HN 2.254 nan 8.290 nan 0.000 0.627 273 Y N 1.273 121.632 120.300 0.099 0.000 2.895 273 Y HA 0.283 4.837 4.550 0.006 0.000 0.334 273 Y C 1.750 177.711 175.900 0.102 0.000 1.261 273 Y CA 2.187 60.344 58.100 0.094 0.000 1.560 273 Y CB 0.447 38.951 38.460 0.073 0.000 1.253 273 Y HN 2.508 nan 8.280 nan 0.000 0.582 274 G N 2.997 111.498 108.800 -0.498 0.000 2.168 274 G HA2 -0.340 3.624 3.960 0.007 0.000 0.263 274 G HA3 -0.340 3.624 3.960 0.007 0.000 0.263 274 G C 0.779 175.654 174.900 -0.042 0.000 0.977 274 G CA 0.799 45.693 45.100 -0.344 0.000 0.659 274 G HN 1.356 nan 8.290 nan 0.000 0.533 275 S N -1.167 114.567 115.700 0.057 0.000 2.577 275 S HA 0.277 4.751 4.470 0.007 0.000 0.219 275 S C 1.779 176.506 174.600 0.211 0.000 0.962 275 S CA 1.217 59.535 58.200 0.198 0.000 0.921 275 S CB 0.232 63.602 63.200 0.283 0.000 0.789 275 S HN 0.331 nan 8.310 nan 0.000 0.497 276 T N 2.893 117.524 114.554 0.127 0.000 2.643 276 T HA -0.111 4.243 4.350 0.007 0.000 0.264 276 T C 1.950 176.793 174.700 0.238 0.000 1.045 276 T CA 1.648 63.843 62.100 0.158 0.000 1.155 276 T CB -0.305 68.591 68.868 0.047 0.000 0.863 276 T HN 0.340 nan 8.240 nan 0.000 0.420 277 Q N 0.857 120.768 119.800 0.185 0.000 2.050 277 Q HA 0.047 4.391 4.340 0.007 0.000 0.202 277 Q C 2.676 178.854 176.000 0.297 0.000 0.980 277 Q CA 1.661 57.623 55.803 0.266 0.000 0.840 277 Q CB -1.000 27.884 28.738 0.243 0.000 0.898 277 Q HN 0.568 nan 8.270 nan 0.000 0.424 278 A N 0.415 123.392 122.820 0.262 0.000 1.933 278 A HA -0.163 4.162 4.320 0.007 0.000 0.218 278 A C 2.348 180.141 177.584 0.349 0.000 1.175 278 A CA 2.033 54.210 52.037 0.234 0.000 0.628 278 A CB -0.807 18.263 19.000 0.117 0.000 0.814 278 A HN 0.414 nan 8.150 nan 0.000 0.444 279 T N -0.972 113.843 114.554 0.435 0.000 2.701 279 T HA -0.107 4.247 4.350 0.007 0.000 0.263 279 T C 1.648 176.621 174.700 0.455 0.000 1.040 279 T CA 1.509 63.895 62.100 0.477 0.000 1.147 279 T CB -0.418 68.677 68.868 0.377 0.000 0.865 279 T HN 0.443 nan 8.240 nan 0.000 0.426 280 F N 1.563 121.679 119.950 0.276 0.000 2.095 280 F HA -0.123 4.406 4.527 0.004 0.000 0.298 280 F C 2.195 178.095 175.800 0.167 0.000 1.104 280 F CA 1.298 59.439 58.000 0.236 0.000 1.232 280 F CB -0.253 38.910 39.000 0.272 0.000 0.987 280 F HN -0.006 nan 8.300 nan 0.000 0.475 281 M N -0.735 119.074 119.600 0.348 0.000 2.156 281 M HA -0.108 4.376 4.480 0.007 0.000 0.264 281 M C 2.426 178.706 176.300 -0.034 0.000 1.067 281 M CA 1.037 56.382 55.300 0.075 0.000 1.131 281 M CB -1.556 30.960 32.600 -0.140 0.000 1.368 281 M HN 0.190 nan 8.290 nan 0.000 0.416 282 V N 0.005 119.913 119.914 -0.009 0.000 2.295 282 V HA -0.252 3.872 4.120 0.007 0.000 0.246 282 V C 2.091 178.021 176.094 -0.275 0.000 1.049 282 V CA 1.815 64.016 62.300 -0.166 0.000 1.024 282 V CB -0.417 31.277 31.823 -0.215 0.000 0.648 282 V HN 0.262 nan 8.190 nan 0.000 0.447 283 F N -0.048 119.841 119.950 -0.103 0.000 2.325 283 F HA -0.052 4.481 4.527 0.010 0.000 0.299 283 F C 2.470 178.283 175.800 0.023 0.000 1.090 283 F CA 1.645 59.545 58.000 -0.166 0.000 1.392 283 F CB -0.410 38.438 39.000 -0.254 0.000 1.053 283 F HN 0.217 nan 8.300 nan 0.000 0.521 284 Q N 0.543 120.392 119.800 0.082 0.000 2.079 284 Q HA -0.144 4.200 4.340 0.007 0.000 0.200 284 Q C 2.366 178.436 176.000 0.117 0.000 0.974 284 Q CA 1.426 57.278 55.803 0.083 0.000 0.840 284 Q CB -0.170 28.504 28.738 -0.106 0.000 0.898 284 Q HN 0.356 nan 8.270 nan 0.000 0.430 285 A N 0.867 123.704 122.820 0.029 0.000 1.873 285 A HA -0.134 4.190 4.320 0.007 0.000 0.215 285 A C 2.047 179.707 177.584 0.127 0.000 1.186 285 A CA 1.178 53.228 52.037 0.021 0.000 0.616 285 A CB -0.721 18.243 19.000 -0.060 0.000 0.823 285 A HN 0.437 nan 8.150 nan 0.000 0.442 286 L N -0.717 120.595 121.223 0.148 0.000 2.141 286 L HA -0.150 4.195 4.340 0.007 0.000 0.209 286 L C 3.040 180.122 176.870 0.354 0.000 1.094 286 L CA 0.832 55.836 54.840 0.273 0.000 0.763 286 L CB -0.524 41.689 42.059 0.256 0.000 0.908 286 L HN 0.436 nan 8.230 nan 0.000 0.437 287 A N -0.236 122.788 122.820 0.340 0.000 1.902 287 A HA -0.291 4.034 4.320 0.007 0.000 0.217 287 A C 2.240 179.871 177.584 0.078 0.000 1.181 287 A CA 1.927 54.033 52.037 0.114 0.000 0.623 287 A CB -0.501 18.517 19.000 0.030 0.000 0.818 287 A HN 0.385 nan 8.150 nan 0.000 0.443 288 Q N -1.618 118.275 119.800 0.155 0.000 2.084 288 Q HA -0.195 4.149 4.340 0.007 0.000 0.202 288 Q C 1.837 177.935 176.000 0.164 0.000 0.978 288 Q CA 2.125 58.015 55.803 0.146 0.000 0.844 288 Q CB -0.586 28.239 28.738 0.146 0.000 0.898 288 Q HN 0.726 nan 8.270 nan 0.000 0.426 289 Y N 0.501 120.852 120.300 0.084 0.000 2.128 289 Y HA -0.240 4.314 4.550 0.006 0.000 0.284 289 Y C 1.948 177.882 175.900 0.057 0.000 1.154 289 Y CA 2.044 60.201 58.100 0.095 0.000 1.149 289 Y CB -0.102 38.418 38.460 0.101 0.000 0.976 289 Y HN 0.187 nan 8.280 nan 0.000 0.505 290 Q N 0.636 120.410 119.800 -0.044 0.000 2.167 290 Q HA -0.180 4.164 4.340 0.007 0.000 0.202 290 Q C 2.061 177.955 176.000 -0.178 0.000 0.970 290 Q CA 1.895 57.591 55.803 -0.178 0.000 0.855 290 Q CB -0.327 28.335 28.738 -0.127 0.000 0.911 290 Q HN 0.715 nan 8.270 nan 0.000 0.438 291 K N 0.025 120.362 120.400 -0.106 0.000 2.361 291 K HA -0.011 4.313 4.320 0.007 0.000 0.196 291 K C -0.149 176.410 176.600 -0.067 0.000 1.039 291 K CA 0.671 56.911 56.287 -0.079 0.000 1.001 291 K CB 0.361 32.837 32.500 -0.039 0.000 0.795 291 K HN -0.164 nan 8.250 nan 0.000 0.495 292 D N 2.043 122.402 120.400 -0.068 0.000 3.139 292 D HA 0.184 4.829 4.640 0.007 0.000 0.268 292 D C -1.099 175.079 176.300 -0.205 0.000 1.322 292 D CA -0.037 53.946 54.000 -0.028 0.000 0.940 292 D CB 1.034 41.937 40.800 0.172 0.000 1.050 292 D HN 0.333 nan 8.370 nan 0.000 0.503 293 A N 2.168 124.831 122.820 -0.262 0.000 2.736 293 A HA 0.563 4.887 4.320 0.007 0.000 0.335 293 A C -1.879 175.525 177.584 -0.301 0.000 1.446 293 A CA -0.775 51.061 52.037 -0.334 0.000 1.028 293 A CB 0.113 18.936 19.000 -0.294 0.000 1.154 293 A HN 0.131 nan 8.150 nan 0.000 0.507 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 62.859 63.100 -0.401 0.000 0.800 294 P CB 0.000 31.350 31.700 -0.584 0.000 0.726