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 3anq_1_B DATA FIRST_RESID 133 DATA SEQUENCE RKVYNDGYDD DNYDYIVKNG EKWMDRYEID SLIGKGSFGQ VVKAYDRVEQ DATA SEQUENCE EWVAIKIIKN KKAFLNQAQI EVRLLELMNK HDTEMKYYIV HLKRHFMFRN DATA SEQUENCE HLCLVFEMLS YNLYDLLRNT NFRGVSLNLT RKFAQQMCTA LLFLATPELS DATA SEQUENCE IIHCDLKPEN ILLCNPKRSA IKIVDFGSSC QLGQRIYQXI QSRFYRSPEV DATA SEQUENCE LLGMPYDLAI DMWSLGCILV EMHTGEPLFS GANEVDQMNK IVEVLGIPPA DATA SEQUENCE HILDQAPKAR KFFEKLPDGT WNLKKTXXXX XEYKPPGTRK LHNILGVETG DATA SEQUENCE GPGGRRAGES GHTVADYLKF KDLILRMLDY DPKTRIQPYY ALQHSFFKK 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 133 R HA 0.000 nan 4.340 nan 0.000 0.208 133 R C 0.000 176.254 176.300 -0.077 0.000 0.893 133 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 133 R CB 0.000 30.276 30.300 -0.041 0.000 0.687 134 K N 1.887 122.228 120.400 -0.099 0.000 2.491 134 K HA 0.554 4.875 4.320 0.001 0.000 0.279 134 K C 0.666 177.080 176.600 -0.309 0.000 1.026 134 K CA 0.435 56.597 56.287 -0.208 0.000 1.070 134 K CB -0.825 31.543 32.500 -0.220 0.000 0.887 134 K HN 1.619 nan 8.250 nan 0.000 0.481 135 V N -0.525 119.165 119.914 -0.374 0.000 2.881 135 V HA 0.872 4.992 4.120 0.001 0.000 0.316 135 V C -0.774 174.984 176.094 -0.559 0.000 1.070 135 V CA -1.383 60.718 62.300 -0.332 0.000 0.976 135 V CB 1.201 32.923 31.823 -0.168 0.000 1.038 135 V HN 0.689 nan 8.190 nan 0.000 0.446 136 Y N 1.012 121.301 120.300 -0.019 0.000 2.391 136 Y HA 0.534 5.085 4.550 0.001 0.000 0.341 136 Y C 0.636 176.559 175.900 0.039 0.000 0.965 136 Y CA -0.668 57.441 58.100 0.015 0.000 1.067 136 Y CB 1.408 39.881 38.460 0.020 0.000 1.199 136 Y HN 0.937 nan 8.280 nan 0.000 0.450 137 N N 2.580 121.389 118.700 0.180 0.000 2.696 137 N HA -0.236 4.504 4.740 0.001 0.000 0.256 137 N C -0.719 174.877 175.510 0.142 0.000 1.031 137 N CA 1.295 54.448 53.050 0.172 0.000 0.730 137 N CB -1.075 37.554 38.487 0.236 0.000 0.894 137 N HN 0.794 nan 8.380 nan 0.000 0.544 138 D N -0.949 119.470 120.400 0.031 0.000 2.882 138 D HA -0.164 4.476 4.640 0.001 0.000 0.229 138 D C 1.247 177.401 176.300 -0.244 0.000 1.167 138 D CA 2.639 56.594 54.000 -0.075 0.000 0.759 138 D CB -1.344 39.445 40.800 -0.019 0.000 1.088 138 D HN 1.127 nan 8.370 nan 0.000 0.425 139 G N -2.170 106.540 108.800 -0.149 0.000 2.176 139 G HA2 -0.446 3.514 3.960 0.001 0.000 0.253 139 G HA3 -0.446 3.514 3.960 0.001 0.000 0.253 139 G C 0.797 175.573 174.900 -0.207 0.000 0.979 139 G CA 0.311 45.297 45.100 -0.190 0.000 0.641 139 G HN 0.424 nan 8.290 nan 0.000 0.530 140 Y N 1.310 121.607 120.300 -0.006 0.000 2.475 140 Y HA 0.266 4.816 4.550 -0.001 0.000 0.289 140 Y C 1.301 177.121 175.900 -0.133 0.000 1.121 140 Y CA 0.723 58.762 58.100 -0.103 0.000 1.257 140 Y CB 0.257 38.730 38.460 0.021 0.000 1.026 140 Y HN 0.220 nan 8.280 nan 0.000 0.555 141 D N -0.312 120.203 120.400 0.193 0.000 2.272 141 D HA 0.186 4.827 4.640 0.001 0.000 0.247 141 D C -0.438 175.910 176.300 0.080 0.000 0.990 141 D CA -0.562 53.542 54.000 0.173 0.000 0.931 141 D CB 1.152 42.119 40.800 0.278 0.000 1.195 141 D HN 0.062 nan 8.370 nan 0.000 0.477 142 D N -1.588 118.789 120.400 -0.038 0.000 2.506 142 D HA 0.104 4.744 4.640 0.001 0.000 0.272 142 D C 0.519 176.516 176.300 -0.505 0.000 1.214 142 D CA -0.493 53.417 54.000 -0.150 0.000 1.067 142 D CB 0.255 40.978 40.800 -0.127 0.000 1.117 142 D HN 0.279 nan 8.370 nan 0.000 0.578 143 D N -2.090 117.907 120.400 -0.673 0.000 2.378 143 D HA -0.131 4.509 4.640 0.001 0.000 0.227 143 D C 0.460 176.261 176.300 -0.831 0.000 1.012 143 D CA 0.280 53.629 54.000 -1.084 0.000 0.905 143 D CB -0.553 39.866 40.800 -0.634 0.000 0.895 143 D HN 0.304 nan 8.370 nan 0.000 0.532 144 N N -0.743 117.591 118.700 -0.610 0.000 2.275 144 N HA -0.002 4.738 4.740 0.001 0.000 0.236 144 N C -0.614 174.629 175.510 -0.446 0.000 1.154 144 N CA -0.628 52.072 53.050 -0.585 0.000 0.866 144 N CB -0.399 37.923 38.487 -0.275 0.000 1.093 144 N HN 0.081 nan 8.380 nan 0.000 0.515 145 Y N -2.704 117.545 120.300 -0.084 0.000 4.881 145 Y HA -0.291 4.259 4.550 0.000 0.000 0.241 145 Y C -0.203 175.780 175.900 0.138 0.000 0.985 145 Y CA 0.340 58.459 58.100 0.033 0.000 1.976 145 Y CB -2.394 36.104 38.460 0.064 0.000 1.528 145 Y HN 0.239 nan 8.280 nan 0.000 0.581 146 D N -0.183 120.304 120.400 0.145 0.000 2.264 146 D HA 0.210 4.851 4.640 0.001 0.000 0.249 146 D C -0.107 176.281 176.300 0.147 0.000 1.070 146 D CA -0.493 53.585 54.000 0.131 0.000 0.912 146 D CB 0.492 41.294 40.800 0.003 0.000 1.193 146 D HN 0.180 nan 8.370 nan 0.000 0.427 147 Y N 1.771 121.983 120.300 -0.146 0.000 2.377 147 Y HA 0.238 4.788 4.550 -0.000 0.000 0.330 147 Y C 0.186 176.095 175.900 0.015 0.000 1.108 147 Y CA -0.240 57.757 58.100 -0.173 0.000 1.308 147 Y CB 0.293 38.458 38.460 -0.491 0.000 1.216 147 Y HN 0.252 nan 8.280 nan 0.000 0.518 148 I N 7.537 127.838 120.570 -0.447 0.000 2.406 148 I HA 0.051 4.221 4.170 0.001 0.000 0.293 148 I C -0.462 175.553 176.117 -0.170 0.000 1.101 148 I CA -0.208 60.956 61.300 -0.227 0.000 1.334 148 I CB 0.107 38.000 38.000 -0.178 0.000 1.421 148 I HN 0.333 nan 8.210 nan 0.000 0.513 149 V N 7.838 127.829 119.914 0.128 0.000 2.521 149 V HA 0.095 4.215 4.120 0.001 0.000 0.286 149 V C 0.334 176.553 176.094 0.208 0.000 1.034 149 V CA -0.119 62.364 62.300 0.304 0.000 1.045 149 V CB 0.478 32.459 31.823 0.264 0.000 0.974 149 V HN 0.631 nan 8.190 nan 0.000 0.480 150 K N 4.158 124.723 120.400 0.275 0.000 2.502 150 K HA 0.407 4.727 4.320 0.001 0.000 0.254 150 K C -0.671 176.042 176.600 0.187 0.000 0.947 150 K CA -0.802 55.603 56.287 0.198 0.000 0.834 150 K CB 1.188 33.811 32.500 0.206 0.000 1.112 150 K HN 0.543 nan 8.250 nan 0.000 0.427 151 N N 1.091 119.869 118.700 0.131 0.000 2.412 151 N HA 0.025 4.765 4.740 0.001 0.000 0.254 151 N C 1.255 176.828 175.510 0.105 0.000 1.232 151 N CA 1.548 54.662 53.050 0.106 0.000 0.880 151 N CB 0.702 39.238 38.487 0.081 0.000 1.076 151 N HN 0.902 nan 8.380 nan 0.000 0.458 152 G N 0.297 109.152 108.800 0.091 0.000 2.225 152 G HA2 -0.324 3.637 3.960 0.001 0.000 0.254 152 G HA3 -0.324 3.637 3.960 0.001 0.000 0.254 152 G C 0.167 175.127 174.900 0.099 0.000 0.988 152 G CA 0.425 45.575 45.100 0.084 0.000 0.625 152 G HN 0.714 nan 8.290 nan 0.000 0.527 153 E N 1.317 121.603 120.200 0.143 0.000 2.398 153 E HA 0.423 4.773 4.350 0.001 0.000 0.263 153 E C 0.507 177.189 176.600 0.136 0.000 1.046 153 E CA -0.037 56.495 56.400 0.220 0.000 0.908 153 E CB 0.212 30.153 29.700 0.402 0.000 0.963 153 E HN 0.542 nan 8.360 nan 0.000 0.431 154 K N 3.645 124.167 120.400 0.203 0.000 2.376 154 K HA 0.346 4.666 4.320 0.001 0.000 0.257 154 K C -1.303 175.486 176.600 0.314 0.000 0.939 154 K CA -0.897 55.462 56.287 0.121 0.000 0.809 154 K CB 1.065 33.607 32.500 0.071 0.000 1.121 154 K HN 0.276 nan 8.250 nan 0.000 0.425 155 W N 4.009 125.283 121.300 -0.043 0.000 2.438 155 W HA 0.333 4.994 4.660 0.003 0.000 0.324 155 W C 0.425 176.835 176.519 -0.182 0.000 1.119 155 W CA -1.790 55.420 57.345 -0.226 0.000 1.221 155 W CB 0.274 29.224 29.460 -0.849 0.000 1.253 155 W HN 0.733 nan 8.180 nan 0.000 0.555 156 M N 1.841 121.515 119.600 0.122 0.000 2.282 156 M HA -0.338 4.142 4.480 0.001 0.000 0.199 156 M C 0.375 176.661 176.300 -0.024 0.000 0.349 156 M CA 1.559 56.878 55.300 0.033 0.000 0.416 156 M CB -1.613 30.937 32.600 -0.084 0.000 1.366 156 M HN 0.550 nan 8.290 nan 0.000 0.907 157 D N -0.235 120.174 120.400 0.016 0.000 2.792 157 D HA -0.224 4.416 4.640 0.001 0.000 0.231 157 D C 0.787 177.016 176.300 -0.118 0.000 1.160 157 D CA 1.985 55.969 54.000 -0.027 0.000 0.697 157 D CB -0.113 40.672 40.800 -0.024 0.000 1.070 157 D HN 0.843 nan 8.370 nan 0.000 0.426 158 R N -1.606 118.781 120.500 -0.188 0.000 3.059 158 R HA 0.105 4.445 4.340 0.001 0.000 0.161 158 R C -0.138 175.850 176.300 -0.520 0.000 0.758 158 R CA -0.162 55.685 56.100 -0.420 0.000 1.064 158 R CB 0.418 30.327 30.300 -0.651 0.000 1.538 158 R HN 0.081 nan 8.270 nan 0.000 0.574 159 Y N 2.240 122.430 120.300 -0.183 0.000 2.320 159 Y HA 0.357 4.907 4.550 0.000 0.000 0.334 159 Y C -0.673 175.061 175.900 -0.277 0.000 1.055 159 Y CA -0.623 57.325 58.100 -0.252 0.000 1.143 159 Y CB 1.606 39.868 38.460 -0.330 0.000 1.193 159 Y HN 0.024 nan 8.280 nan 0.000 0.477 160 E N 4.134 124.297 120.200 -0.062 0.000 2.102 160 E HA 0.313 4.664 4.350 0.001 0.000 0.263 160 E C -0.855 175.709 176.600 -0.061 0.000 0.894 160 E CA -0.698 55.667 56.400 -0.059 0.000 0.746 160 E CB 1.168 30.873 29.700 0.008 0.000 1.129 160 E HN 0.394 nan 8.360 nan 0.000 0.416 161 I N 2.826 123.292 120.570 -0.174 0.000 2.598 161 I HA -0.044 4.126 4.170 0.001 0.000 0.284 161 I C 0.988 177.132 176.117 0.045 0.000 1.140 161 I CA 0.478 61.699 61.300 -0.132 0.000 1.420 161 I CB 0.424 38.310 38.000 -0.191 0.000 1.387 161 I HN 0.671 nan 8.210 nan 0.000 0.553 162 D N 4.373 124.846 120.400 0.122 0.000 2.527 162 D HA 0.034 4.674 4.640 0.001 0.000 0.249 162 D C 0.332 176.679 176.300 0.079 0.000 1.029 162 D CA 0.837 54.928 54.000 0.151 0.000 0.951 162 D CB 0.669 41.604 40.800 0.225 0.000 1.093 162 D HN 0.684 nan 8.370 nan 0.000 0.464 163 S N -1.191 114.544 115.700 0.058 0.000 2.636 163 S HA 0.386 4.856 4.470 0.001 0.000 0.268 163 S C -1.405 173.222 174.600 0.046 0.000 1.159 163 S CA -1.025 57.201 58.200 0.044 0.000 0.815 163 S CB 0.855 64.066 63.200 0.017 0.000 1.130 163 S HN 0.164 nan 8.310 nan 0.000 0.471 164 L N 1.645 122.898 121.223 0.051 0.000 2.349 164 L HA 0.591 4.931 4.340 0.001 0.000 0.275 164 L C 0.538 177.432 176.870 0.040 0.000 1.115 164 L CA -0.088 54.786 54.840 0.057 0.000 0.820 164 L CB 0.593 42.686 42.059 0.058 0.000 1.135 164 L HN 0.815 nan 8.230 nan 0.000 0.445 165 I N 0.563 121.161 120.570 0.048 0.000 4.442 165 I HA 0.617 4.787 4.170 0.001 0.000 0.331 165 I C 0.426 176.577 176.117 0.057 0.000 1.364 165 I CA -0.121 61.200 61.300 0.035 0.000 1.207 165 I CB 0.521 38.527 38.000 0.010 0.000 1.298 165 I HN 0.570 nan 8.210 nan 0.000 0.463 166 G N 1.290 110.138 108.800 0.081 0.000 2.733 166 G HA2 0.480 4.440 3.960 0.001 0.000 0.297 166 G HA3 0.480 4.440 3.960 0.001 0.000 0.297 166 G C -1.999 172.960 174.900 0.098 0.000 1.452 166 G CA -0.483 44.684 45.100 0.111 0.000 0.940 166 G HN -0.063 nan 8.290 nan 0.000 0.547 167 K N -0.282 120.144 120.400 0.043 0.000 2.435 167 K HA 0.891 5.211 4.320 0.001 0.000 0.251 167 K C -0.201 176.263 176.600 -0.227 0.000 0.954 167 K CA -0.345 55.877 56.287 -0.108 0.000 0.820 167 K CB 2.438 34.890 32.500 -0.080 0.000 1.292 167 K HN 1.194 nan 8.250 nan 0.000 0.436 168 G N -0.634 107.800 108.800 -0.610 0.000 2.495 168 G HA2 0.140 4.100 3.960 0.001 0.000 0.294 168 G HA3 0.140 4.100 3.960 0.001 0.000 0.294 168 G C 0.298 174.750 174.900 -0.747 0.000 1.397 168 G CA -0.099 44.585 45.100 -0.693 0.000 0.790 168 G HN 0.413 nan 8.290 nan 0.000 0.486 169 S N -0.668 114.791 115.700 -0.401 0.000 2.428 169 S HA -0.051 4.420 4.470 0.001 0.000 0.230 169 S C 2.115 176.306 174.600 -0.681 0.000 1.014 169 S CA 1.943 59.955 58.200 -0.314 0.000 0.957 169 S CB -0.582 62.640 63.200 0.035 0.000 0.784 169 S HN 1.091 nan 8.310 nan 0.000 0.499 170 F N 1.868 121.640 119.950 -0.297 0.000 2.234 170 F HA 0.488 5.015 4.527 0.000 0.000 0.299 170 F C 1.341 176.936 175.800 -0.342 0.000 1.087 170 F CA 0.018 57.817 58.000 -0.334 0.000 1.340 170 F CB -0.959 38.022 39.000 -0.032 0.000 1.031 170 F HN 0.502 nan 8.300 nan 0.000 0.500 171 G N -0.138 108.068 108.800 -0.990 0.000 2.384 171 G HA2 0.224 4.184 3.960 0.001 0.000 0.113 171 G HA3 0.224 4.184 3.960 0.001 0.000 0.113 171 G C -1.492 173.102 174.900 -0.510 0.000 1.224 171 G CA -0.380 44.447 45.100 -0.456 0.000 1.126 171 G HN 0.420 nan 8.290 nan 0.000 0.461 172 Q N -1.131 118.673 119.800 0.006 0.000 2.484 172 Q HA 0.713 5.054 4.340 0.001 0.000 0.285 172 Q C -1.412 174.774 176.000 0.310 0.000 1.097 172 Q CA -1.019 54.856 55.803 0.120 0.000 0.802 172 Q CB 3.332 32.114 28.738 0.073 0.000 1.444 172 Q HN 0.504 nan 8.270 nan 0.000 0.429 173 V N 1.440 121.501 119.914 0.246 0.000 2.483 173 V HA 0.529 4.649 4.120 0.001 0.000 0.297 173 V C -0.403 175.768 176.094 0.129 0.000 1.027 173 V CA -0.727 61.694 62.300 0.201 0.000 0.855 173 V CB 1.502 33.434 31.823 0.182 0.000 0.995 173 V HN 0.628 nan 8.190 nan 0.000 0.424 174 V N 1.837 121.813 119.914 0.103 0.000 2.919 174 V HA 0.697 4.818 4.120 0.001 0.000 0.316 174 V C -0.358 175.767 176.094 0.052 0.000 1.077 174 V CA -1.102 61.238 62.300 0.066 0.000 0.977 174 V CB 1.880 33.729 31.823 0.043 0.000 1.039 174 V HN 0.819 nan 8.190 nan 0.000 0.441 175 K N 1.691 122.123 120.400 0.054 0.000 2.156 175 K HA 0.817 5.137 4.320 0.001 0.000 0.271 175 K C -0.502 176.206 176.600 0.179 0.000 0.995 175 K CA -0.010 56.335 56.287 0.096 0.000 0.890 175 K CB 1.412 33.915 32.500 0.005 0.000 1.073 175 K HN 1.306 nan 8.250 nan 0.000 0.454 176 A N 3.372 126.375 122.820 0.305 0.000 2.572 176 A HA 0.353 4.674 4.320 0.001 0.000 0.295 176 A C -2.211 175.570 177.584 0.329 0.000 1.072 176 A CA -0.702 51.500 52.037 0.276 0.000 0.691 176 A CB 0.873 19.865 19.000 -0.014 0.000 1.291 176 A HN 0.721 nan 8.150 nan 0.000 0.404 177 Y N 1.360 121.587 120.300 -0.123 0.000 2.328 177 Y HA 0.462 5.012 4.550 0.001 0.000 0.337 177 Y C -0.225 175.510 175.900 -0.274 0.000 1.008 177 Y CA -0.472 57.299 58.100 -0.549 0.000 1.129 177 Y CB 1.197 39.081 38.460 -0.960 0.000 1.185 177 Y HN 0.668 nan 8.280 nan 0.000 0.476 178 D N 5.880 125.814 120.400 -0.776 0.000 2.393 178 D HA 0.154 4.795 4.640 0.001 0.000 0.232 178 D C 0.957 176.778 176.300 -0.797 0.000 1.192 178 D CA 0.125 53.753 54.000 -0.620 0.000 0.882 178 D CB 0.639 41.208 40.800 -0.385 0.000 1.038 178 D HN 0.771 nan 8.370 nan 0.000 0.499 179 R N 2.319 122.522 120.500 -0.497 0.000 2.105 179 R HA -0.091 4.250 4.340 0.001 0.000 0.239 179 R C 1.841 177.982 176.300 -0.265 0.000 1.135 179 R CA 0.924 56.865 56.100 -0.265 0.000 0.967 179 R CB 0.194 30.399 30.300 -0.157 0.000 0.861 179 R HN 0.352 nan 8.270 nan 0.000 0.442 180 V N 0.897 120.617 119.914 -0.323 0.000 2.270 180 V HA -0.175 3.945 4.120 0.001 0.000 0.245 180 V C 1.803 177.770 176.094 -0.211 0.000 1.043 180 V CA 1.675 63.830 62.300 -0.243 0.000 1.014 180 V CB -0.217 31.452 31.823 -0.257 0.000 0.645 180 V HN 0.283 nan 8.190 nan 0.000 0.447 181 E N -0.492 119.555 120.200 -0.254 0.000 2.479 181 E HA 0.029 4.379 4.350 0.001 0.000 0.193 181 E C 0.222 176.684 176.600 -0.230 0.000 1.049 181 E CA -0.044 56.239 56.400 -0.195 0.000 0.870 181 E CB 0.095 29.702 29.700 -0.154 0.000 0.944 181 E HN 0.618 nan 8.360 nan 0.000 0.492 182 Q N 0.422 120.009 119.800 -0.354 0.000 2.460 182 Q HA -0.209 4.131 4.340 0.001 0.000 0.311 182 Q C -0.340 175.431 176.000 -0.380 0.000 1.396 182 Q CA 1.156 56.760 55.803 -0.333 0.000 0.838 182 Q CB -2.257 26.439 28.738 -0.070 0.000 1.140 182 Q HN 0.619 nan 8.270 nan 0.000 0.415 183 E N -1.786 117.970 120.200 -0.739 0.000 2.412 183 E HA 0.550 4.900 4.350 0.001 0.000 0.279 183 E C -1.158 175.155 176.600 -0.478 0.000 0.984 183 E CA -1.072 55.093 56.400 -0.391 0.000 0.788 183 E CB 0.767 30.389 29.700 -0.131 0.000 1.277 183 E HN 0.126 nan 8.360 nan 0.000 0.455 184 W N 1.755 123.063 121.300 0.014 0.000 2.218 184 W HA 0.432 5.093 4.660 0.000 0.000 0.326 184 W C 0.049 176.586 176.519 0.030 0.000 1.276 184 W CA -0.142 57.247 57.345 0.073 0.000 1.210 184 W CB 1.477 31.008 29.460 0.119 0.000 1.143 184 W HN 0.476 nan 8.180 nan 0.000 0.563 185 V N 0.081 120.178 119.914 0.304 0.000 3.130 185 V HA 0.936 5.057 4.120 0.001 0.000 0.310 185 V C -0.679 175.528 176.094 0.188 0.000 1.158 185 V CA -1.783 60.637 62.300 0.199 0.000 1.029 185 V CB 1.298 33.200 31.823 0.131 0.000 1.057 185 V HN 0.656 nan 8.190 nan 0.000 0.436 186 A N 2.848 125.767 122.820 0.166 0.000 2.303 186 A HA 0.895 5.216 4.320 0.001 0.000 0.320 186 A C -0.569 177.102 177.584 0.144 0.000 1.192 186 A CA -0.650 51.478 52.037 0.152 0.000 0.821 186 A CB 0.485 19.581 19.000 0.160 0.000 1.188 186 A HN 0.878 nan 8.150 nan 0.000 0.492 187 I N 2.077 122.690 120.570 0.071 0.000 2.378 187 I HA 0.327 4.497 4.170 0.001 0.000 0.291 187 I C 0.156 176.335 176.117 0.103 0.000 0.992 187 I CA -0.515 60.794 61.300 0.016 0.000 1.154 187 I CB 1.927 39.860 38.000 -0.112 0.000 1.315 187 I HN 0.649 nan 8.210 nan 0.000 0.448 188 K N 7.649 128.125 120.400 0.128 0.000 2.264 188 K HA 0.510 4.830 4.320 0.001 0.000 0.277 188 K C -0.828 175.850 176.600 0.130 0.000 1.067 188 K CA -0.469 55.930 56.287 0.186 0.000 0.900 188 K CB 0.657 33.303 32.500 0.244 0.000 1.124 188 K HN 0.563 nan 8.250 nan 0.000 0.469 189 I N 6.346 127.025 120.570 0.181 0.000 2.297 189 I HA 0.166 4.336 4.170 0.001 0.000 0.291 189 I C 0.184 176.418 176.117 0.195 0.000 1.033 189 I CA -0.795 60.586 61.300 0.136 0.000 1.253 189 I CB 0.672 38.730 38.000 0.095 0.000 1.396 189 I HN 0.379 nan 8.210 nan 0.000 0.476 190 I N 6.070 126.765 120.570 0.209 0.000 2.575 190 I HA 0.148 4.318 4.170 0.001 0.000 0.285 190 I C 0.844 177.146 176.117 0.309 0.000 1.085 190 I CA -0.457 60.992 61.300 0.248 0.000 1.403 190 I CB 0.313 38.432 38.000 0.199 0.000 1.409 190 I HN 0.536 nan 8.210 nan 0.000 0.557 191 K N 3.424 123.930 120.400 0.177 0.000 2.469 191 K HA -0.085 4.236 4.320 0.001 0.000 0.274 191 K C 0.544 177.278 176.600 0.223 0.000 0.983 191 K CA -0.026 56.390 56.287 0.216 0.000 0.974 191 K CB 0.241 32.717 32.500 -0.039 0.000 0.913 191 K HN 0.357 nan 8.250 nan 0.000 0.493 192 N N 3.203 121.987 118.700 0.140 0.000 2.819 192 N HA 0.019 4.759 4.740 0.001 0.000 0.284 192 N C -1.439 174.048 175.510 -0.038 0.000 1.196 192 N CA 0.213 53.182 53.050 -0.134 0.000 1.114 192 N CB -0.138 38.119 38.487 -0.383 0.000 1.437 192 N HN 0.324 nan 8.380 nan 0.000 0.518 193 K N 1.205 121.588 120.400 -0.029 0.000 2.571 193 K HA 0.234 4.555 4.320 0.001 0.000 0.252 193 K C 0.568 177.138 176.600 -0.051 0.000 0.956 193 K CA -0.587 55.617 56.287 -0.138 0.000 0.822 193 K CB 0.915 33.253 32.500 -0.269 0.000 1.286 193 K HN 0.040 nan 8.250 nan 0.000 0.439 194 K N 1.254 121.599 120.400 -0.091 0.000 2.059 194 K HA -0.249 4.072 4.320 0.001 0.000 0.212 194 K C 1.613 178.158 176.600 -0.091 0.000 1.050 194 K CA 1.946 58.191 56.287 -0.069 0.000 0.927 194 K CB -0.233 32.224 32.500 -0.071 0.000 0.714 194 K HN 0.651 nan 8.250 nan 0.000 0.447 195 A N 1.212 123.920 122.820 -0.186 0.000 1.903 195 A HA -0.203 4.117 4.320 0.001 0.000 0.219 195 A C 2.016 179.422 177.584 -0.297 0.000 1.191 195 A CA 1.766 53.621 52.037 -0.302 0.000 0.638 195 A CB -0.798 17.900 19.000 -0.502 0.000 0.823 195 A HN 0.230 nan 8.150 nan 0.000 0.451 196 F N -1.054 118.871 119.950 -0.043 0.000 2.234 196 F HA -0.001 4.526 4.527 0.000 0.000 0.296 196 F C 2.015 177.824 175.800 0.015 0.000 1.089 196 F CA 1.012 59.015 58.000 0.006 0.000 1.343 196 F CB -0.637 38.381 39.000 0.030 0.000 1.040 196 F HN 0.264 nan 8.300 nan 0.000 0.498 197 L N 0.552 121.869 121.223 0.158 0.000 2.046 197 L HA -0.203 4.138 4.340 0.001 0.000 0.208 197 L C 1.760 178.657 176.870 0.045 0.000 1.077 197 L CA 2.006 56.898 54.840 0.087 0.000 0.747 197 L CB -1.118 40.966 42.059 0.041 0.000 0.896 197 L HN 0.102 nan 8.230 nan 0.000 0.432 198 N N -1.227 117.482 118.700 0.015 0.000 2.120 198 N HA -0.245 4.496 4.740 0.001 0.000 0.188 198 N C 1.818 177.332 175.510 0.007 0.000 1.024 198 N CA 1.015 54.063 53.050 -0.003 0.000 0.852 198 N CB -0.127 38.345 38.487 -0.024 0.000 1.003 198 N HN 0.378 nan 8.380 nan 0.000 0.424 199 Q N 1.113 120.924 119.800 0.019 0.000 2.124 199 Q HA -0.013 4.327 4.340 0.001 0.000 0.202 199 Q C 1.825 177.853 176.000 0.047 0.000 0.977 199 Q CA 1.640 57.463 55.803 0.033 0.000 0.850 199 Q CB -0.277 28.498 28.738 0.060 0.000 0.901 199 Q HN 0.384 nan 8.270 nan 0.000 0.429 200 A N -0.158 122.701 122.820 0.064 0.000 1.968 200 A HA -0.180 4.141 4.320 0.001 0.000 0.217 200 A C 1.936 179.504 177.584 -0.027 0.000 1.169 200 A CA 1.301 53.358 52.037 0.033 0.000 0.638 200 A CB -0.434 18.598 19.000 0.053 0.000 0.812 200 A HN 0.519 nan 8.150 nan 0.000 0.446 201 Q N -0.435 119.347 119.800 -0.030 0.000 2.170 201 Q HA -0.120 4.221 4.340 0.001 0.000 0.203 201 Q C 1.893 177.856 176.000 -0.061 0.000 0.976 201 Q CA 1.399 57.160 55.803 -0.069 0.000 0.858 201 Q CB -0.351 28.362 28.738 -0.042 0.000 0.907 201 Q HN 0.748 nan 8.270 nan 0.000 0.433 202 I N 0.648 121.204 120.570 -0.023 0.000 2.252 202 I HA -0.267 3.904 4.170 0.001 0.000 0.245 202 I C 2.530 178.642 176.117 -0.009 0.000 1.102 202 I CA 1.215 62.510 61.300 -0.008 0.000 1.385 202 I CB -0.258 37.753 38.000 0.018 0.000 1.064 202 I HN 0.281 nan 8.210 nan 0.000 0.414 203 E N 1.055 121.256 120.200 0.002 0.000 2.077 203 E HA -0.197 4.154 4.350 0.001 0.000 0.193 203 E C 2.287 178.867 176.600 -0.034 0.000 0.989 203 E CA 1.495 57.911 56.400 0.026 0.000 0.800 203 E CB 0.116 29.851 29.700 0.059 0.000 0.746 203 E HN 0.254 nan 8.360 nan 0.000 0.452 204 V N 1.326 121.176 119.914 -0.106 0.000 2.332 204 V HA -0.265 3.855 4.120 0.001 0.000 0.248 204 V C 2.490 178.492 176.094 -0.154 0.000 1.055 204 V CA 2.189 64.364 62.300 -0.208 0.000 1.038 204 V CB -0.559 31.011 31.823 -0.421 0.000 0.651 204 V HN 0.286 nan 8.190 nan 0.000 0.450 205 R N -0.499 119.935 120.500 -0.109 0.000 2.075 205 R HA -0.047 4.293 4.340 0.001 0.000 0.232 205 R C 2.310 178.569 176.300 -0.069 0.000 1.126 205 R CA 1.245 57.299 56.100 -0.076 0.000 0.963 205 R CB -0.395 29.874 30.300 -0.051 0.000 0.858 205 R HN 0.416 nan 8.270 nan 0.000 0.435 206 L N 0.696 121.884 121.223 -0.058 0.000 2.017 206 L HA -0.198 4.143 4.340 0.001 0.000 0.208 206 L C 2.463 179.259 176.870 -0.123 0.000 1.073 206 L CA 1.319 56.117 54.840 -0.069 0.000 0.745 206 L CB -0.529 41.514 42.059 -0.028 0.000 0.894 206 L HN 0.195 nan 8.230 nan 0.000 0.432 207 L N -0.433 120.710 121.223 -0.134 0.000 2.012 207 L HA -0.239 4.102 4.340 0.001 0.000 0.210 207 L C 2.610 179.425 176.870 -0.090 0.000 1.073 207 L CA 1.453 56.209 54.840 -0.141 0.000 0.748 207 L CB -0.581 41.426 42.059 -0.087 0.000 0.891 207 L HN 0.303 nan 8.230 nan 0.000 0.431 208 E N -0.140 120.011 120.200 -0.082 0.000 2.110 208 E HA -0.258 4.092 4.350 0.001 0.000 0.193 208 E C 2.121 178.677 176.600 -0.074 0.000 0.988 208 E CA 1.103 57.469 56.400 -0.055 0.000 0.804 208 E CB -0.192 29.484 29.700 -0.040 0.000 0.745 208 E HN 0.270 nan 8.360 nan 0.000 0.458 209 L N 0.764 121.929 121.223 -0.097 0.000 2.046 209 L HA -0.171 4.169 4.340 0.001 0.000 0.208 209 L C 2.154 178.896 176.870 -0.213 0.000 1.077 209 L CA 1.713 56.465 54.840 -0.145 0.000 0.747 209 L CB -0.312 41.674 42.059 -0.122 0.000 0.896 209 L HN 0.119 nan 8.230 nan 0.000 0.432 210 M N -0.892 118.638 119.600 -0.116 0.000 2.077 210 M HA -0.191 4.289 4.480 0.001 0.000 0.261 210 M C 2.063 178.394 176.300 0.051 0.000 1.070 210 M CA 1.547 56.863 55.300 0.027 0.000 1.125 210 M CB -0.713 31.949 32.600 0.104 0.000 1.339 210 M HN 0.325 nan 8.290 nan 0.000 0.409 211 N N 1.620 120.324 118.700 0.006 0.000 2.021 211 N HA -0.218 4.523 4.740 0.001 0.000 0.198 211 N C 1.475 176.990 175.510 0.008 0.000 1.041 211 N CA 1.987 55.056 53.050 0.031 0.000 0.862 211 N CB -0.610 37.926 38.487 0.082 0.000 1.048 211 N HN 0.493 nan 8.380 nan 0.000 0.427 212 K N 0.190 120.572 120.400 -0.031 0.000 2.362 212 K HA -0.119 4.202 4.320 0.001 0.000 0.202 212 K C 0.314 176.935 176.600 0.036 0.000 1.045 212 K CA 0.819 57.095 56.287 -0.019 0.000 0.936 212 K CB -0.314 32.157 32.500 -0.048 0.000 0.747 212 K HN 0.236 nan 8.250 nan 0.000 0.467 213 H N 1.784 120.881 119.070 0.045 0.000 2.852 213 H HA 0.012 4.569 4.556 0.001 0.000 0.362 213 H C -0.003 175.321 175.328 -0.007 0.000 1.122 213 H CA 0.078 56.161 56.048 0.058 0.000 1.419 213 H CB 1.184 31.057 29.762 0.185 0.000 1.401 213 H HN 0.234 nan 8.280 nan 0.000 0.609 214 D N -0.179 120.302 120.400 0.135 0.000 2.367 214 D HA 0.011 4.651 4.640 0.001 0.000 0.207 214 D C 0.096 176.393 176.300 -0.004 0.000 1.034 214 D CA 0.263 54.291 54.000 0.047 0.000 0.861 214 D CB 0.252 41.084 40.800 0.053 0.000 0.943 214 D HN 0.369 nan 8.370 nan 0.000 0.515 215 T N 0.822 115.362 114.554 -0.025 0.000 2.902 215 T HA -0.055 4.295 4.350 0.001 0.000 0.301 215 T C 1.231 175.822 174.700 -0.182 0.000 1.012 215 T CA 0.151 62.215 62.100 -0.060 0.000 1.151 215 T CB 1.176 70.040 68.868 -0.007 0.000 0.946 215 T HN 0.128 nan 8.240 nan 0.000 0.542 216 E N 2.881 123.056 120.200 -0.042 0.000 2.401 216 E HA -0.123 4.228 4.350 0.001 0.000 0.199 216 E C 1.719 178.257 176.600 -0.103 0.000 1.023 216 E CA 0.856 57.294 56.400 0.064 0.000 0.859 216 E CB -0.013 29.751 29.700 0.108 0.000 0.780 216 E HN 0.680 nan 8.360 nan 0.000 0.523 217 M N 0.635 120.130 119.600 -0.175 0.000 2.229 217 M HA -0.134 4.347 4.480 0.001 0.000 0.264 217 M C 2.095 178.032 176.300 -0.605 0.000 1.063 217 M CA 1.267 56.470 55.300 -0.162 0.000 1.114 217 M CB -0.193 32.420 32.600 0.022 0.000 1.387 217 M HN 0.016 nan 8.290 nan 0.000 0.420 218 K N -0.010 119.764 120.400 -1.044 0.000 2.585 218 K HA -0.162 4.158 4.320 0.001 0.000 0.194 218 K C -0.051 175.956 176.600 -0.988 0.000 1.037 218 K CA 1.104 56.556 56.287 -1.391 0.000 0.964 218 K CB -0.255 31.585 32.500 -1.101 0.000 0.787 218 K HN 0.314 nan 8.250 nan 0.000 0.488 219 Y N -0.249 119.720 120.300 -0.551 0.000 2.683 219 Y HA 0.179 4.729 4.550 0.001 0.000 0.297 219 Y C -0.154 175.356 175.900 -0.650 0.000 1.147 219 Y CA -0.659 57.130 58.100 -0.519 0.000 1.274 219 Y CB 0.168 38.333 38.460 -0.492 0.000 1.143 219 Y HN 0.076 nan 8.280 nan 0.000 0.527 220 Y N -1.004 119.293 120.300 -0.005 0.000 2.588 220 Y HA 0.326 4.876 4.550 0.001 0.000 0.247 220 Y C 0.066 176.014 175.900 0.080 0.000 1.157 220 Y CA -0.878 57.251 58.100 0.048 0.000 1.215 220 Y CB 0.668 39.152 38.460 0.040 0.000 1.245 220 Y HN -0.136 nan 8.280 nan 0.000 0.534 221 I N 0.230 120.869 120.570 0.115 0.000 2.404 221 I HA 0.206 4.376 4.170 0.001 0.000 0.293 221 I C 0.181 176.383 176.117 0.143 0.000 0.992 221 I CA -1.308 60.089 61.300 0.162 0.000 1.149 221 I CB 1.599 39.643 38.000 0.073 0.000 1.315 221 I HN -0.310 nan 8.210 nan 0.000 0.446 222 V N 6.912 126.930 119.914 0.174 0.000 2.788 222 V HA -0.052 4.068 4.120 0.001 0.000 0.307 222 V C 0.296 176.535 176.094 0.242 0.000 1.069 222 V CA 0.221 62.614 62.300 0.154 0.000 1.173 222 V CB 0.183 32.010 31.823 0.007 0.000 0.925 222 V HN 0.744 nan 8.190 nan 0.000 0.492 223 H N 6.535 125.721 119.070 0.194 0.000 2.604 223 H HA 0.304 4.861 4.556 0.001 0.000 0.306 223 H C -0.553 174.938 175.328 0.271 0.000 1.075 223 H CA -0.965 55.196 56.048 0.190 0.000 1.357 223 H CB 1.600 31.445 29.762 0.138 0.000 1.426 223 H HN 0.619 nan 8.280 nan 0.000 0.470 224 L N 6.333 127.329 121.223 -0.378 0.000 2.283 224 L HA 0.143 4.483 4.340 0.001 0.000 0.287 224 L C 0.920 177.361 176.870 -0.715 0.000 1.073 224 L CA 0.110 54.649 54.840 -0.501 0.000 0.822 224 L CB 0.546 42.390 42.059 -0.358 0.000 1.186 224 L HN 0.665 nan 8.230 nan 0.000 0.436 225 K N 4.730 124.839 120.400 -0.485 0.000 2.076 225 K HA 0.066 4.387 4.320 0.001 0.000 0.204 225 K C 0.114 176.639 176.600 -0.126 0.000 1.051 225 K CA 1.059 57.200 56.287 -0.244 0.000 0.949 225 K CB 0.156 32.625 32.500 -0.052 0.000 0.726 225 K HN 0.738 nan 8.250 nan 0.000 0.443 226 R N -0.371 120.047 120.500 -0.137 0.000 2.829 226 R HA 0.165 4.505 4.340 0.001 0.000 0.284 226 R C -1.727 174.537 176.300 -0.060 0.000 1.006 226 R CA -0.991 55.079 56.100 -0.050 0.000 0.844 226 R CB 0.760 31.073 30.300 0.023 0.000 1.309 226 R HN 0.091 nan 8.270 nan 0.000 0.494 227 H N -0.331 118.677 119.070 -0.104 0.000 3.012 227 H HA 0.752 5.308 4.556 0.000 0.000 0.367 227 H C -1.362 173.928 175.328 -0.064 0.000 1.211 227 H CA -0.740 55.163 56.048 -0.243 0.000 1.139 227 H CB 2.144 31.762 29.762 -0.240 0.000 1.838 227 H HN 0.635 nan 8.280 nan 0.000 0.550 228 F N -0.136 119.826 119.950 0.019 0.000 2.741 228 F HA 0.554 5.081 4.527 -0.000 0.000 0.311 228 F C -1.591 174.253 175.800 0.074 0.000 1.149 228 F CA -1.416 56.587 58.000 0.004 0.000 0.930 228 F CB 1.478 40.472 39.000 -0.010 0.000 1.312 228 F HN 0.304 nan 8.300 nan 0.000 0.450 229 M N 2.732 122.517 119.600 0.307 0.000 2.233 229 M HA 0.422 4.902 4.480 0.001 0.000 0.355 229 M C -1.544 174.984 176.300 0.380 0.000 1.191 229 M CA -0.261 55.171 55.300 0.220 0.000 1.101 229 M CB 1.063 33.737 32.600 0.124 0.000 1.592 229 M HN 0.746 nan 8.290 nan 0.000 0.461 230 F N 3.140 123.132 119.950 0.071 0.000 2.585 230 F HA 0.416 4.944 4.527 0.002 0.000 0.319 230 F C 0.267 175.950 175.800 -0.194 0.000 1.165 230 F CA -0.565 57.398 58.000 -0.063 0.000 0.949 230 F CB 0.943 39.885 39.000 -0.097 0.000 1.218 230 F HN 0.751 nan 8.300 nan 0.000 0.453 231 R N 4.567 124.593 120.500 -0.790 0.000 3.405 231 R HA -0.316 4.024 4.340 0.001 0.000 0.258 231 R C 0.166 176.325 176.300 -0.235 0.000 1.030 231 R CA 1.145 56.858 56.100 -0.645 0.000 0.691 231 R CB -1.938 27.715 30.300 -1.079 0.000 1.093 231 R HN 0.977 nan 8.270 nan 0.000 0.448 232 N N -1.754 116.843 118.700 -0.173 0.000 2.782 232 N HA -0.207 4.534 4.740 0.001 0.000 0.251 232 N C -0.801 174.558 175.510 -0.253 0.000 1.101 232 N CA 1.049 54.004 53.050 -0.158 0.000 0.764 232 N CB -0.547 37.849 38.487 -0.151 0.000 1.122 232 N HN 0.467 nan 8.380 nan 0.000 0.561 233 H N 0.231 119.272 119.070 -0.049 0.000 2.547 233 H HA 0.328 4.885 4.556 0.002 0.000 0.342 233 H C -0.424 174.893 175.328 -0.019 0.000 1.048 233 H CA -0.824 55.216 56.048 -0.013 0.000 1.204 233 H CB 1.519 31.260 29.762 -0.034 0.000 1.493 233 H HN 0.033 nan 8.280 nan 0.000 0.511 234 L N 3.438 124.719 121.223 0.097 0.000 2.367 234 L HA 0.187 4.528 4.340 0.001 0.000 0.275 234 L C -0.686 176.155 176.870 -0.049 0.000 1.129 234 L CA -0.157 54.694 54.840 0.019 0.000 0.839 234 L CB 0.008 42.080 42.059 0.022 0.000 1.133 234 L HN 0.575 nan 8.230 nan 0.000 0.453 235 C N 6.019 125.163 119.300 -0.259 0.000 2.408 235 C HA 0.539 5.000 4.460 0.001 0.000 0.321 235 C C -0.234 174.459 174.990 -0.495 0.000 1.245 235 C CA -1.125 57.651 59.018 -0.403 0.000 1.523 235 C CB 0.932 28.261 27.740 -0.685 0.000 2.178 235 C HN 0.669 nan 8.230 nan 0.000 0.488 236 L N 3.647 124.668 121.223 -0.337 0.000 2.298 236 L HA 0.512 4.852 4.340 0.001 0.000 0.284 236 L C -0.488 176.053 176.870 -0.548 0.000 1.013 236 L CA -0.429 54.129 54.840 -0.470 0.000 0.824 236 L CB 1.138 42.908 42.059 -0.483 0.000 1.221 236 L HN 0.398 nan 8.230 nan 0.000 0.418 237 V N 3.925 123.523 119.914 -0.527 0.000 2.368 237 V HA 0.347 4.467 4.120 0.001 0.000 0.266 237 V C -0.081 175.771 176.094 -0.403 0.000 1.045 237 V CA -0.132 61.965 62.300 -0.339 0.000 0.899 237 V CB 0.588 32.314 31.823 -0.161 0.000 1.006 237 V HN 0.378 nan 8.190 nan 0.000 0.470 238 F N 2.317 122.238 119.950 -0.048 0.000 2.541 238 F HA 0.476 5.004 4.527 0.001 0.000 0.331 238 F C 0.847 176.660 175.800 0.022 0.000 1.057 238 F CA -1.124 56.857 58.000 -0.032 0.000 0.975 238 F CB 1.105 40.095 39.000 -0.017 0.000 1.246 238 F HN 0.602 nan 8.300 nan 0.000 0.484 239 E N 1.024 121.396 120.200 0.286 0.000 2.398 239 E HA 0.219 4.569 4.350 0.001 0.000 0.263 239 E C -0.557 176.156 176.600 0.189 0.000 1.046 239 E CA -0.717 55.814 56.400 0.218 0.000 0.908 239 E CB 0.867 30.706 29.700 0.231 0.000 0.963 239 E HN 0.512 nan 8.360 nan 0.000 0.431 240 M N 3.632 123.330 119.600 0.162 0.000 2.200 240 M HA 0.251 4.731 4.480 0.001 0.000 0.355 240 M C -1.444 174.897 176.300 0.069 0.000 1.283 240 M CA 0.126 55.500 55.300 0.122 0.000 1.124 240 M CB 0.311 33.005 32.600 0.156 0.000 1.625 240 M HN 0.670 nan 8.290 nan 0.000 0.463 241 L N 1.811 123.047 121.223 0.021 0.000 2.293 241 L HA 0.677 5.017 4.340 0.001 0.000 0.264 241 L C 0.269 177.097 176.870 -0.071 0.000 1.029 241 L CA -0.782 54.054 54.840 -0.006 0.000 0.897 241 L CB 1.610 43.667 42.059 -0.003 0.000 1.497 241 L HN 0.777 nan 8.230 nan 0.000 0.495 242 S N -2.021 113.629 115.700 -0.082 0.000 3.124 242 S HA 0.459 4.929 4.470 0.001 0.000 0.234 242 S C -0.789 173.698 174.600 -0.189 0.000 1.045 242 S CA -0.428 57.650 58.200 -0.203 0.000 1.200 242 S CB 0.201 63.314 63.200 -0.146 0.000 1.186 242 S HN 0.211 nan 8.310 nan 0.000 0.617 243 Y N 2.693 122.991 120.300 -0.004 0.000 2.550 243 Y HA 0.218 4.769 4.550 0.001 0.000 0.343 243 Y C 0.839 176.731 175.900 -0.012 0.000 1.245 243 Y CA -0.137 57.959 58.100 -0.006 0.000 1.462 243 Y CB 0.093 38.549 38.460 -0.007 0.000 1.340 243 Y HN 0.626 nan 8.280 nan 0.000 0.604 244 N N 0.749 119.549 118.700 0.167 0.000 2.489 244 N HA 0.198 4.938 4.740 0.001 0.000 0.284 244 N C 0.140 175.689 175.510 0.065 0.000 1.158 244 N CA -0.646 52.451 53.050 0.078 0.000 0.965 244 N CB 0.668 39.199 38.487 0.075 0.000 1.195 244 N HN 0.657 nan 8.380 nan 0.000 0.506 245 L N -0.560 120.653 121.223 -0.017 0.000 2.349 245 L HA -0.166 4.175 4.340 0.001 0.000 0.220 245 L C 1.411 178.321 176.870 0.066 0.000 1.130 245 L CA 1.213 56.027 54.840 -0.044 0.000 0.791 245 L CB -0.617 41.338 42.059 -0.173 0.000 0.918 245 L HN 0.617 nan 8.230 nan 0.000 0.444 246 Y N 1.110 121.421 120.300 0.018 0.000 2.286 246 Y HA -0.173 4.377 4.550 0.001 0.000 0.293 246 Y C 2.310 178.251 175.900 0.069 0.000 1.124 246 Y CA 1.154 59.304 58.100 0.083 0.000 1.178 246 Y CB -0.083 38.443 38.460 0.109 0.000 1.010 246 Y HN 0.187 nan 8.280 nan 0.000 0.536 247 D N 0.068 120.473 120.400 0.008 0.000 2.144 247 D HA -0.179 4.462 4.640 0.001 0.000 0.199 247 D C 2.180 178.348 176.300 -0.220 0.000 0.984 247 D CA 1.153 55.096 54.000 -0.094 0.000 0.834 247 D CB -0.398 40.437 40.800 0.058 0.000 0.955 247 D HN 0.349 nan 8.370 nan 0.000 0.465 248 L N 0.934 122.068 121.223 -0.148 0.000 2.017 248 L HA -0.121 4.220 4.340 0.001 0.000 0.208 248 L C 2.261 179.004 176.870 -0.210 0.000 1.073 248 L CA 1.367 56.113 54.840 -0.156 0.000 0.745 248 L CB -0.654 41.385 42.059 -0.033 0.000 0.894 248 L HN 0.009 nan 8.230 nan 0.000 0.432 249 L N -0.923 120.171 121.223 -0.216 0.000 2.131 249 L HA -0.218 4.122 4.340 0.001 0.000 0.210 249 L C 2.738 179.199 176.870 -0.682 0.000 1.092 249 L CA 1.406 56.081 54.840 -0.274 0.000 0.759 249 L CB -0.459 41.556 42.059 -0.073 0.000 0.903 249 L HN 0.324 nan 8.230 nan 0.000 0.435 250 R N 0.501 120.512 120.500 -0.814 0.000 2.092 250 R HA -0.106 4.234 4.340 0.001 0.000 0.231 250 R C 1.534 177.445 176.300 -0.649 0.000 1.119 250 R CA 1.220 56.694 56.100 -1.043 0.000 0.970 250 R CB 0.001 29.944 30.300 -0.595 0.000 0.864 250 R HN 0.328 nan 8.270 nan 0.000 0.440 251 N N -0.023 118.416 118.700 -0.436 0.000 2.567 251 N HA -0.068 4.672 4.740 0.001 0.000 0.195 251 N C 0.368 175.713 175.510 -0.274 0.000 1.242 251 N CA 1.236 54.096 53.050 -0.316 0.000 0.884 251 N CB 0.692 39.004 38.487 -0.292 0.000 1.007 251 N HN 0.448 nan 8.380 nan 0.000 0.450 252 T N -3.986 110.368 114.554 -0.332 0.000 3.058 252 T HA 0.124 4.474 4.350 0.001 0.000 0.278 252 T C 0.203 174.750 174.700 -0.255 0.000 0.974 252 T CA -0.420 61.539 62.100 -0.235 0.000 0.893 252 T CB 0.163 68.925 68.868 -0.178 0.000 1.138 252 T HN -0.004 nan 8.240 nan 0.000 0.529 253 N N 1.480 119.938 118.700 -0.402 0.000 2.754 253 N HA -0.185 4.556 4.740 0.001 0.000 0.248 253 N C -0.629 174.767 175.510 -0.190 0.000 1.093 253 N CA 0.974 53.828 53.050 -0.327 0.000 0.699 253 N CB -2.167 36.248 38.487 -0.120 0.000 1.016 253 N HN 0.603 nan 8.380 nan 0.000 0.552 254 F N -1.720 118.188 119.950 -0.071 0.000 3.074 254 F HA -0.271 4.256 4.527 0.000 0.000 0.287 254 F C 1.401 177.174 175.800 -0.045 0.000 0.932 254 F CA 0.861 58.830 58.000 -0.052 0.000 0.995 254 F CB -2.001 36.981 39.000 -0.029 0.000 0.966 254 F HN 0.295 nan 8.300 nan 0.000 0.721 255 R N 0.028 120.529 120.500 0.002 0.000 2.335 255 R HA 0.458 4.798 4.340 0.001 0.000 0.210 255 R C 1.297 177.568 176.300 -0.048 0.000 0.892 255 R CA 0.402 56.492 56.100 -0.017 0.000 1.048 255 R CB 0.749 31.023 30.300 -0.043 0.000 1.067 255 R HN 0.563 nan 8.270 nan 0.000 0.524 256 G N 0.947 109.726 108.800 -0.035 0.000 2.699 256 G HA2 -0.202 3.758 3.960 0.001 0.000 0.686 256 G HA3 -0.202 3.758 3.960 0.001 0.000 0.686 256 G C -0.440 174.453 174.900 -0.012 0.000 1.301 256 G CA -0.449 44.638 45.100 -0.023 0.000 0.816 256 G HN 0.165 nan 8.290 nan 0.000 0.595 257 V N -1.373 118.579 119.914 0.063 0.000 2.966 257 V HA 0.941 5.061 4.120 0.001 0.000 0.317 257 V C 1.185 177.376 176.094 0.162 0.000 1.070 257 V CA 0.287 62.635 62.300 0.079 0.000 1.008 257 V CB 1.314 33.199 31.823 0.102 0.000 1.070 257 V HN 2.584 nan 8.190 nan 0.000 0.457 258 S N 1.820 117.596 115.700 0.127 0.000 2.569 258 S HA 0.065 4.536 4.470 0.001 0.000 0.274 258 S C 0.871 175.548 174.600 0.128 0.000 1.353 258 S CA 0.402 58.745 58.200 0.239 0.000 1.023 258 S CB 0.506 63.798 63.200 0.153 0.000 0.876 258 S HN 1.205 nan 8.310 nan 0.000 0.540 259 L N 1.894 123.090 121.223 -0.045 0.000 2.131 259 L HA -0.056 4.284 4.340 0.001 0.000 0.210 259 L C 2.101 178.702 176.870 -0.449 0.000 1.092 259 L CA 1.721 56.173 54.840 -0.646 0.000 0.759 259 L CB -1.146 40.133 42.059 -1.300 0.000 0.903 259 L HN 0.752 nan 8.230 nan 0.000 0.435 260 N N -0.593 117.928 118.700 -0.299 0.000 2.244 260 N HA -0.163 4.577 4.740 0.001 0.000 0.183 260 N C 1.758 177.130 175.510 -0.231 0.000 1.016 260 N CA 1.466 54.369 53.050 -0.245 0.000 0.866 260 N CB -0.146 38.255 38.487 -0.143 0.000 0.980 260 N HN 0.324 nan 8.380 nan 0.000 0.430 261 L N 1.311 122.389 121.223 -0.242 0.000 2.127 261 L HA 0.044 4.384 4.340 0.001 0.000 0.203 261 L C 2.031 178.579 176.870 -0.536 0.000 1.080 261 L CA 1.535 56.119 54.840 -0.426 0.000 0.768 261 L CB -1.053 40.764 42.059 -0.405 0.000 0.924 261 L HN -0.020 nan 8.230 nan 0.000 0.444 262 T N -0.118 114.278 114.554 -0.262 0.000 2.737 262 T HA -0.261 4.089 4.350 0.001 0.000 0.269 262 T C 1.998 176.722 174.700 0.039 0.000 1.040 262 T CA 1.796 63.862 62.100 -0.056 0.000 1.142 262 T CB -0.307 68.492 68.868 -0.114 0.000 0.861 262 T HN 0.339 nan 8.240 nan 0.000 0.456 263 R N 1.020 121.525 120.500 0.008 0.000 2.081 263 R HA -0.071 4.269 4.340 0.001 0.000 0.235 263 R C 2.274 178.694 176.300 0.200 0.000 1.131 263 R CA 1.411 57.660 56.100 0.250 0.000 0.960 263 R CB -0.052 30.197 30.300 -0.086 0.000 0.856 263 R HN 0.330 nan 8.270 nan 0.000 0.436 264 K N -0.532 119.845 120.400 -0.037 0.000 2.097 264 K HA -0.106 4.214 4.320 0.001 0.000 0.205 264 K C 1.939 178.573 176.600 0.057 0.000 1.050 264 K CA 1.342 57.598 56.287 -0.052 0.000 0.938 264 K CB -0.146 32.248 32.500 -0.176 0.000 0.718 264 K HN 0.082 nan 8.250 nan 0.000 0.442 265 F N 1.125 121.096 119.950 0.036 0.000 2.075 265 F HA -0.111 4.416 4.527 0.001 0.000 0.297 265 F C 2.549 178.348 175.800 -0.002 0.000 1.113 265 F CA 0.842 58.848 58.000 0.010 0.000 1.218 265 F CB -1.247 37.772 39.000 0.031 0.000 0.984 265 F HN 0.005 nan 8.300 nan 0.000 0.472 266 A N -0.385 122.613 122.820 0.296 0.000 1.908 266 A HA -0.301 4.019 4.320 0.001 0.000 0.218 266 A C 2.221 179.827 177.584 0.037 0.000 1.181 266 A CA 2.014 54.195 52.037 0.240 0.000 0.627 266 A CB -1.091 18.172 19.000 0.437 0.000 0.818 266 A HN 0.492 nan 8.150 nan 0.000 0.445 267 Q N -0.639 119.125 119.800 -0.060 0.000 2.079 267 Q HA -0.229 4.111 4.340 0.001 0.000 0.200 267 Q C 2.147 177.932 176.000 -0.357 0.000 0.974 267 Q CA 1.863 57.411 55.803 -0.426 0.000 0.840 267 Q CB -0.189 28.348 28.738 -0.334 0.000 0.898 267 Q HN 0.795 nan 8.270 nan 0.000 0.430 268 Q N -0.774 118.839 119.800 -0.311 0.000 2.083 268 Q HA -0.108 4.233 4.340 0.001 0.000 0.198 268 Q C 2.118 177.837 176.000 -0.469 0.000 0.969 268 Q CA 1.158 56.573 55.803 -0.646 0.000 0.838 268 Q CB -0.002 28.390 28.738 -0.577 0.000 0.900 268 Q HN 0.412 nan 8.270 nan 0.000 0.436 269 M N 0.155 119.631 119.600 -0.206 0.000 2.108 269 M HA -0.191 4.290 4.480 0.001 0.000 0.261 269 M C 2.263 178.516 176.300 -0.079 0.000 1.066 269 M CA 1.163 56.400 55.300 -0.105 0.000 1.107 269 M CB -1.194 31.380 32.600 -0.043 0.000 1.356 269 M HN 0.350 nan 8.290 nan 0.000 0.406 270 C N -0.073 119.162 119.300 -0.109 0.000 2.425 270 C HA -0.123 4.337 4.460 0.001 0.000 0.277 270 C C 2.780 177.740 174.990 -0.050 0.000 1.280 270 C CA 1.395 60.368 59.018 -0.074 0.000 1.744 270 C CB -1.182 26.475 27.740 -0.139 0.000 1.989 270 C HN 0.571 nan 8.230 nan 0.000 0.491 271 T N 1.142 115.628 114.554 -0.114 0.000 2.777 271 T HA -0.085 4.265 4.350 0.001 0.000 0.266 271 T C 2.142 176.930 174.700 0.146 0.000 1.040 271 T CA 1.530 63.627 62.100 -0.004 0.000 1.141 271 T CB -0.388 68.446 68.868 -0.057 0.000 0.868 271 T HN 0.632 nan 8.240 nan 0.000 0.444 272 A N 1.472 124.364 122.820 0.119 0.000 1.877 272 A HA 0.032 4.352 4.320 0.001 0.000 0.216 272 A C 2.315 180.064 177.584 0.275 0.000 1.186 272 A CA 1.129 53.330 52.037 0.274 0.000 0.620 272 A CB -0.881 18.254 19.000 0.225 0.000 0.822 272 A HN 0.459 nan 8.150 nan 0.000 0.443 273 L N -1.032 120.287 121.223 0.161 0.000 2.131 273 L HA -0.166 4.175 4.340 0.001 0.000 0.210 273 L C 2.558 179.516 176.870 0.147 0.000 1.092 273 L CA 1.074 56.001 54.840 0.146 0.000 0.759 273 L CB -0.520 41.596 42.059 0.096 0.000 0.903 273 L HN 0.471 nan 8.230 nan 0.000 0.435 274 L N -0.516 120.796 121.223 0.148 0.000 2.046 274 L HA -0.233 4.107 4.340 0.001 0.000 0.208 274 L C 2.335 179.307 176.870 0.170 0.000 1.077 274 L CA 1.675 56.599 54.840 0.139 0.000 0.747 274 L CB -0.674 41.465 42.059 0.134 0.000 0.896 274 L HN 0.107 nan 8.230 nan 0.000 0.432 275 F N -0.020 119.980 119.950 0.083 0.000 2.102 275 F HA -0.195 4.332 4.527 0.000 0.000 0.298 275 F C 2.044 177.898 175.800 0.089 0.000 1.105 275 F CA 1.780 59.825 58.000 0.076 0.000 1.239 275 F CB -0.474 38.584 39.000 0.097 0.000 0.991 275 F HN 0.041 nan 8.300 nan 0.000 0.474 276 L N -0.082 121.142 121.223 0.001 0.000 2.353 276 L HA -0.137 4.204 4.340 0.001 0.000 0.220 276 L C 2.447 179.276 176.870 -0.068 0.000 1.133 276 L CA 0.876 55.673 54.840 -0.070 0.000 0.798 276 L CB -1.038 41.116 42.059 0.158 0.000 0.922 276 L HN 0.286 nan 8.230 nan 0.000 0.445 277 A N -0.547 122.256 122.820 -0.029 0.000 2.178 277 A HA 0.013 4.334 4.320 0.001 0.000 0.211 277 A C 1.280 178.832 177.584 -0.053 0.000 1.157 277 A CA 0.456 52.486 52.037 -0.011 0.000 0.780 277 A CB -0.614 18.405 19.000 0.031 0.000 0.828 277 A HN 0.420 nan 8.150 nan 0.000 0.476 278 T N -1.298 113.184 114.554 -0.119 0.000 2.908 278 T HA 0.187 4.537 4.350 0.001 0.000 0.301 278 T C -1.427 173.220 174.700 -0.089 0.000 1.019 278 T CA -0.636 61.391 62.100 -0.122 0.000 1.152 278 T CB 0.590 69.333 68.868 -0.208 0.000 0.966 278 T HN 0.062 nan 8.240 nan 0.000 0.540 279 P HA -0.215 nan 4.420 nan 0.000 0.219 279 P C 1.289 178.579 177.300 -0.018 0.000 1.161 279 P CA 1.489 64.571 63.100 -0.030 0.000 0.909 279 P CB 0.027 31.712 31.700 -0.026 0.000 0.793 280 E N -1.316 118.882 120.200 -0.004 0.000 2.204 280 E HA -0.113 4.237 4.350 0.001 0.000 0.195 280 E C 1.921 178.526 176.600 0.010 0.000 0.990 280 E CA 0.893 57.308 56.400 0.024 0.000 0.821 280 E CB -0.657 29.094 29.700 0.085 0.000 0.750 280 E HN 0.283 nan 8.360 nan 0.000 0.477 281 L N -0.965 120.248 121.223 -0.017 0.000 2.187 281 L HA 0.105 4.445 4.340 0.001 0.000 0.197 281 L C 0.714 177.563 176.870 -0.034 0.000 1.090 281 L CA 0.263 55.070 54.840 -0.055 0.000 0.781 281 L CB -0.226 41.733 42.059 -0.166 0.000 0.956 281 L HN -0.125 nan 8.230 nan 0.000 0.463 282 S N 0.843 116.521 115.700 -0.037 0.000 3.559 282 S HA -0.156 4.314 4.470 0.001 0.000 0.369 282 S C -0.009 174.612 174.600 0.034 0.000 0.987 282 S CA 0.202 58.403 58.200 0.002 0.000 1.187 282 S CB -1.586 61.620 63.200 0.009 0.000 0.914 282 S HN 0.242 nan 8.310 nan 0.000 0.480 283 I N 1.330 121.926 120.570 0.043 0.000 2.365 283 I HA 0.343 4.513 4.170 0.001 0.000 0.291 283 I C 0.559 176.763 176.117 0.145 0.000 1.004 283 I CA -0.284 61.080 61.300 0.106 0.000 1.311 283 I CB 0.975 39.064 38.000 0.148 0.000 1.401 283 I HN 0.237 nan 8.210 nan 0.000 0.491 284 I N 6.026 126.682 120.570 0.145 0.000 2.306 284 I HA 0.085 4.255 4.170 0.001 0.000 0.288 284 I C 1.474 177.666 176.117 0.124 0.000 1.036 284 I CA -0.371 61.015 61.300 0.144 0.000 1.221 284 I CB 0.725 38.810 38.000 0.142 0.000 1.385 284 I HN 0.716 nan 8.210 nan 0.000 0.472 285 H N 5.484 124.580 119.070 0.042 0.000 2.353 285 H HA -0.247 4.309 4.556 0.001 0.000 0.298 285 H C 1.597 176.862 175.328 -0.105 0.000 1.103 285 H CA 2.204 58.189 56.048 -0.105 0.000 1.293 285 H CB 0.421 30.059 29.762 -0.206 0.000 1.372 285 H HN 0.861 nan 8.280 nan 0.000 0.501 286 C N -0.036 119.304 119.300 0.068 0.000 4.663 286 C HA -0.229 4.232 4.460 0.001 0.000 0.272 286 C C 0.560 175.574 174.990 0.040 0.000 1.566 286 C CA 1.596 60.619 59.018 0.008 0.000 1.735 286 C CB -1.724 25.984 27.740 -0.053 0.000 1.857 286 C HN 0.820 nan 8.230 nan 0.000 0.674 287 D N -0.613 119.929 120.400 0.237 0.000 2.996 287 D HA 0.298 4.939 4.640 0.001 0.000 0.343 287 D C 0.020 176.402 176.300 0.137 0.000 1.574 287 D CA -0.209 53.886 54.000 0.157 0.000 0.773 287 D CB -0.036 40.779 40.800 0.024 0.000 1.241 287 D HN 0.509 nan 8.370 nan 0.000 0.469 288 L N 1.725 122.950 121.223 0.003 0.000 2.453 288 L HA 0.290 4.630 4.340 0.001 0.000 0.272 288 L C 0.488 177.145 176.870 -0.355 0.000 1.182 288 L CA 0.560 55.225 54.840 -0.292 0.000 0.858 288 L CB 0.419 42.314 42.059 -0.274 0.000 1.120 288 L HN 0.137 nan 8.230 nan 0.000 0.474 289 K N 1.747 121.885 120.400 -0.437 0.000 2.685 289 K HA 0.346 4.666 4.320 0.001 0.000 0.290 289 K C -2.823 173.556 176.600 -0.367 0.000 1.018 289 K CA -1.415 54.463 56.287 -0.682 0.000 0.860 289 K CB 0.894 33.012 32.500 -0.638 0.000 1.498 289 K HN -0.085 nan 8.250 nan 0.000 0.390 290 P HA -0.243 nan 4.420 nan 0.000 0.217 290 P C 0.411 177.698 177.300 -0.023 0.000 1.162 290 P CA 1.767 64.834 63.100 -0.055 0.000 0.901 290 P CB 0.089 31.885 31.700 0.160 0.000 0.793 291 E N -1.229 118.961 120.200 -0.017 0.000 2.209 291 E HA -0.146 4.204 4.350 0.001 0.000 0.196 291 E C 1.190 177.771 176.600 -0.032 0.000 0.993 291 E CA 0.957 57.363 56.400 0.010 0.000 0.819 291 E CB -0.710 28.980 29.700 -0.017 0.000 0.745 291 E HN 0.289 nan 8.360 nan 0.000 0.477 292 N N -0.145 118.499 118.700 -0.093 0.000 2.270 292 N HA 0.138 4.879 4.740 0.001 0.000 0.198 292 N C -0.502 174.931 175.510 -0.129 0.000 1.117 292 N CA 0.196 53.183 53.050 -0.104 0.000 0.845 292 N CB 0.671 39.089 38.487 -0.116 0.000 0.980 292 N HN 0.156 nan 8.380 nan 0.000 0.486 293 I N 1.448 121.941 120.570 -0.129 0.000 2.355 293 I HA 0.275 4.445 4.170 0.001 0.000 0.288 293 I C -0.876 175.177 176.117 -0.105 0.000 0.999 293 I CA -0.708 60.509 61.300 -0.138 0.000 1.163 293 I CB 1.281 39.159 38.000 -0.204 0.000 1.316 293 I HN -0.325 nan 8.210 nan 0.000 0.454 294 L N 6.682 127.867 121.223 -0.063 0.000 2.342 294 L HA 0.516 4.857 4.340 0.001 0.000 0.271 294 L C -0.194 176.674 176.870 -0.003 0.000 1.008 294 L CA -0.445 54.379 54.840 -0.027 0.000 0.818 294 L CB 1.723 43.774 42.059 -0.014 0.000 1.296 294 L HN 0.410 nan 8.230 nan 0.000 0.427 295 L N 1.365 122.607 121.223 0.033 0.000 2.416 295 L HA 0.077 4.417 4.340 0.001 0.000 0.272 295 L C 1.217 178.128 176.870 0.068 0.000 1.161 295 L CA -0.071 54.819 54.840 0.084 0.000 0.845 295 L CB 1.081 43.229 42.059 0.148 0.000 1.119 295 L HN 0.866 nan 8.230 nan 0.000 0.464 296 C N 2.983 122.334 119.300 0.085 0.000 2.457 296 C HA -0.027 4.433 4.460 0.001 0.000 0.278 296 C C 1.043 176.061 174.990 0.047 0.000 1.309 296 C CA 0.388 59.446 59.018 0.066 0.000 1.735 296 C CB -0.888 26.899 27.740 0.078 0.000 1.992 296 C HN 0.906 nan 8.230 nan 0.000 0.493 297 N N -0.825 117.912 118.700 0.062 0.000 2.336 297 N HA 0.231 4.971 4.740 0.001 0.000 0.290 297 N C -2.341 173.221 175.510 0.087 0.000 1.058 297 N CA -1.158 51.922 53.050 0.050 0.000 0.865 297 N CB 2.076 40.592 38.487 0.048 0.000 1.581 297 N HN -0.059 nan 8.380 nan 0.000 0.480 298 P HA -0.143 nan 4.420 nan 0.000 0.229 298 P C 0.343 177.732 177.300 0.149 0.000 1.150 298 P CA 1.011 64.236 63.100 0.209 0.000 0.765 298 P CB 0.354 32.221 31.700 0.278 0.000 0.783 299 K N -0.193 120.265 120.400 0.096 0.000 2.172 299 K HA 0.115 4.435 4.320 0.001 0.000 0.203 299 K C 1.567 178.206 176.600 0.065 0.000 1.040 299 K CA 0.386 56.714 56.287 0.068 0.000 0.974 299 K CB -0.051 32.477 32.500 0.048 0.000 0.857 299 K HN 0.202 nan 8.250 nan 0.000 0.464 300 R N 0.969 121.511 120.500 0.070 0.000 2.652 300 R HA 0.083 4.423 4.340 0.001 0.000 0.272 300 R C 1.421 177.784 176.300 0.105 0.000 1.162 300 R CA 0.375 56.517 56.100 0.070 0.000 1.199 300 R CB 0.349 30.688 30.300 0.065 0.000 1.166 300 R HN 0.155 nan 8.270 nan 0.000 0.597 301 S N -1.017 114.746 115.700 0.104 0.000 2.539 301 S HA 0.238 4.708 4.470 0.001 0.000 0.221 301 S C 0.472 175.221 174.600 0.249 0.000 0.987 301 S CA -0.502 57.795 58.200 0.162 0.000 0.929 301 S CB 0.590 63.800 63.200 0.016 0.000 0.832 301 S HN 0.612 nan 8.310 nan 0.000 0.492 302 A N 2.491 125.425 122.820 0.190 0.000 2.462 302 A HA 0.637 4.957 4.320 0.001 0.000 0.243 302 A C 0.312 178.027 177.584 0.218 0.000 1.076 302 A CA -0.617 51.549 52.037 0.215 0.000 0.773 302 A CB -0.246 18.853 19.000 0.166 0.000 1.010 302 A HN 0.834 nan 8.150 nan 0.000 0.493 303 I N -1.600 119.115 120.570 0.241 0.000 3.108 303 I HA 0.862 5.032 4.170 0.001 0.000 0.312 303 I C -0.580 175.663 176.117 0.210 0.000 1.095 303 I CA -1.208 60.188 61.300 0.159 0.000 1.000 303 I CB 2.313 40.342 38.000 0.048 0.000 1.229 303 I HN 0.515 nan 8.210 nan 0.000 0.454 304 K N 2.293 122.771 120.400 0.131 0.000 2.527 304 K HA 0.621 4.941 4.320 0.001 0.000 0.260 304 K C -1.526 175.131 176.600 0.095 0.000 0.937 304 K CA -0.547 55.831 56.287 0.152 0.000 0.826 304 K CB 2.969 35.545 32.500 0.126 0.000 1.359 304 K HN 0.530 nan 8.250 nan 0.000 0.434 305 I N 3.204 123.860 120.570 0.144 0.000 2.396 305 I HA 0.290 4.461 4.170 0.001 0.000 0.292 305 I C 0.175 176.400 176.117 0.179 0.000 0.999 305 I CA -0.764 60.593 61.300 0.096 0.000 1.310 305 I CB 1.286 39.357 38.000 0.118 0.000 1.404 305 I HN 0.326 nan 8.210 nan 0.000 0.496 306 V N 1.351 121.297 119.914 0.053 0.000 3.181 306 V HA 0.646 4.766 4.120 0.001 0.000 0.314 306 V C -0.560 175.546 176.094 0.020 0.000 1.173 306 V CA -0.813 61.505 62.300 0.031 0.000 1.052 306 V CB 1.620 33.359 31.823 -0.141 0.000 1.123 306 V HN 0.855 nan 8.190 nan 0.000 0.454 307 D N -0.438 119.937 120.400 -0.042 0.000 4.044 307 D HA -0.216 4.424 4.640 0.001 0.000 0.242 307 D C -0.697 175.477 176.300 -0.209 0.000 1.076 307 D CA 0.876 54.812 54.000 -0.106 0.000 1.171 307 D CB -1.252 39.467 40.800 -0.135 0.000 0.866 307 D HN 0.667 nan 8.370 nan 0.000 0.413 308 F N 0.887 120.763 119.950 -0.123 0.000 2.750 308 F HA 0.391 4.918 4.527 0.000 0.000 0.297 308 F C 2.134 177.849 175.800 -0.141 0.000 1.138 308 F CA 0.066 57.966 58.000 -0.167 0.000 1.346 308 F CB 0.822 39.791 39.000 -0.051 0.000 0.965 308 F HN 0.403 nan 8.300 nan 0.000 0.514 309 G N -0.811 107.959 108.800 -0.049 0.000 2.572 309 G HA2 -0.122 3.839 3.960 0.001 0.000 0.216 309 G HA3 -0.122 3.839 3.960 0.001 0.000 0.216 309 G C 1.358 176.229 174.900 -0.050 0.000 1.133 309 G CA 0.552 45.633 45.100 -0.031 0.000 0.791 309 G HN 0.298 nan 8.290 nan 0.000 0.538 310 S N 0.413 116.036 115.700 -0.128 0.000 2.554 310 S HA 0.284 4.754 4.470 0.001 0.000 0.226 310 S C 1.318 175.843 174.600 -0.125 0.000 0.980 310 S CA -0.438 57.686 58.200 -0.126 0.000 0.939 310 S CB 0.573 63.691 63.200 -0.136 0.000 0.832 310 S HN 0.263 nan 8.310 nan 0.000 0.486 311 S N 1.693 117.319 115.700 -0.123 0.000 2.629 311 S HA 0.310 4.780 4.470 0.001 0.000 0.250 311 S C 0.473 175.112 174.600 0.064 0.000 1.318 311 S CA 0.062 58.230 58.200 -0.054 0.000 0.970 311 S CB 0.053 63.286 63.200 0.057 0.000 0.996 311 S HN 0.918 nan 8.310 nan 0.000 0.563 312 C N -0.745 118.620 119.300 0.108 0.000 3.161 312 C HA 0.242 4.702 4.460 0.001 0.000 0.374 312 C C -0.744 174.324 174.990 0.130 0.000 1.030 312 C CA -1.215 57.891 59.018 0.148 0.000 1.375 312 C CB -1.516 26.371 27.740 0.245 0.000 1.737 312 C HN 0.855 nan 8.230 nan 0.000 0.474 313 Q N 1.189 121.047 119.800 0.097 0.000 2.726 313 Q HA 0.296 4.637 4.340 0.001 0.000 0.242 313 Q C 0.529 176.574 176.000 0.075 0.000 1.130 313 Q CA -0.099 55.750 55.803 0.076 0.000 1.031 313 Q CB 0.340 29.106 28.738 0.045 0.000 1.326 313 Q HN 0.799 nan 8.270 nan 0.000 0.572 314 L N 0.122 121.379 121.223 0.057 0.000 2.452 314 L HA 0.438 4.778 4.340 0.001 0.000 0.267 314 L C 0.121 176.990 176.870 -0.003 0.000 1.188 314 L CA 1.676 56.540 54.840 0.041 0.000 0.821 314 L CB 0.454 42.533 42.059 0.035 0.000 1.102 314 L HN 0.705 nan 8.230 nan 0.000 0.470 315 G N 1.668 110.441 108.800 -0.044 0.000 2.770 315 G HA2 0.477 4.437 3.960 0.001 0.000 0.686 315 G HA3 0.477 4.437 3.960 0.001 0.000 0.686 315 G C -0.382 174.450 174.900 -0.114 0.000 1.180 315 G CA 0.179 45.233 45.100 -0.078 0.000 0.767 315 G HN 1.903 nan 8.290 nan 0.000 0.646 316 Q N -1.958 117.760 119.800 -0.136 0.000 2.499 316 Q HA 0.375 4.715 4.340 0.001 0.000 0.262 316 Q C 1.056 176.928 176.000 -0.213 0.000 1.328 316 Q CA 2.540 58.252 55.803 -0.151 0.000 0.794 316 Q CB -2.185 26.488 28.738 -0.109 0.000 0.888 316 Q HN 2.744 nan 8.270 nan 0.000 0.305 317 R N 1.380 121.718 120.500 -0.270 0.000 2.623 317 R HA 0.714 5.055 4.340 0.001 0.000 0.271 317 R C 1.368 177.511 176.300 -0.261 0.000 1.043 317 R CA 0.843 56.755 56.100 -0.313 0.000 1.083 317 R CB 0.214 30.321 30.300 -0.321 0.000 0.974 317 R HN 1.156 nan 8.270 nan 0.000 0.436 318 I N -0.292 120.041 120.570 -0.395 0.000 3.873 318 I HA 0.202 4.373 4.170 0.001 0.000 0.284 318 I C -0.324 175.649 176.117 -0.241 0.000 1.186 318 I CA -0.192 60.870 61.300 -0.397 0.000 1.362 318 I CB 0.407 38.028 38.000 -0.631 0.000 1.432 318 I HN 0.759 nan 8.210 nan 0.000 0.454 319 Y N 2.278 122.631 120.300 0.088 0.000 2.393 319 Y HA 0.687 5.237 4.550 0.000 0.000 0.341 319 Y C -0.132 175.849 175.900 0.136 0.000 0.988 319 Y CA -1.177 56.971 58.100 0.080 0.000 1.078 319 Y CB 0.611 39.104 38.460 0.055 0.000 1.203 319 Y HN 0.084 nan 8.280 nan 0.000 0.453 323 Q N 0.524 120.301 119.800 -0.039 0.000 3.240 323 Q HA -0.063 4.277 4.340 0.001 0.000 0.024 323 Q C -0.806 175.220 176.000 0.043 0.000 1.714 323 Q CA 0.534 56.349 55.803 0.020 0.000 0.236 323 Q CB -0.535 28.228 28.738 0.040 0.000 0.682 323 Q HN 0.797 nan 8.270 nan 0.000 0.322 324 S N 0.472 116.234 115.700 0.103 0.000 2.549 324 S HA 0.082 4.552 4.470 0.001 0.000 0.279 324 S C 1.174 175.818 174.600 0.073 0.000 1.321 324 S CA -0.107 58.143 58.200 0.083 0.000 1.054 324 S CB 1.178 64.488 63.200 0.184 0.000 0.899 324 S HN 0.525 nan 8.310 nan 0.000 0.497 325 R N 1.832 122.298 120.500 -0.057 0.000 2.136 325 R HA -0.180 4.161 4.340 0.001 0.000 0.242 325 R C 1.374 177.718 176.300 0.075 0.000 1.131 325 R CA 2.044 58.125 56.100 -0.031 0.000 0.937 325 R CB -0.417 29.826 30.300 -0.095 0.000 0.863 325 R HN 0.661 nan 8.270 nan 0.000 0.435 326 F N -0.640 119.213 119.950 -0.161 0.000 2.236 326 F HA -0.180 4.347 4.527 0.001 0.000 0.302 326 F C 1.358 176.863 175.800 -0.492 0.000 1.073 326 F CA 0.926 58.684 58.000 -0.404 0.000 1.336 326 F CB -0.692 37.852 39.000 -0.760 0.000 1.040 326 F HN 0.162 nan 8.300 nan 0.000 0.507 327 Y N -1.052 119.451 120.300 0.338 0.000 2.636 327 Y HA 0.274 4.825 4.550 0.000 0.000 0.260 327 Y C 0.990 177.105 175.900 0.358 0.000 1.177 327 Y CA -0.887 57.412 58.100 0.332 0.000 1.209 327 Y CB -0.331 38.252 38.460 0.204 0.000 1.166 327 Y HN -0.220 nan 8.280 nan 0.000 0.531 328 R N 2.232 122.913 120.500 0.302 0.000 2.347 328 R HA 0.206 4.546 4.340 0.001 0.000 0.304 328 R C 0.498 176.768 176.300 -0.049 0.000 1.072 328 R CA 0.030 56.205 56.100 0.124 0.000 0.980 328 R CB 0.492 30.813 30.300 0.036 0.000 0.986 328 R HN 0.312 nan 8.270 nan 0.000 0.448 329 S N 4.358 119.869 115.700 -0.315 0.000 2.593 329 S HA 0.164 4.635 4.470 0.001 0.000 0.269 329 S C -1.815 172.317 174.600 -0.780 0.000 1.334 329 S CA -1.196 56.377 58.200 -1.045 0.000 1.015 329 S CB 1.309 64.130 63.200 -0.632 0.000 0.912 329 S HN 0.497 nan 8.310 nan 0.000 0.541 330 P HA -0.150 nan 4.420 nan 0.000 0.216 330 P C 1.702 178.821 177.300 -0.302 0.000 1.153 330 P CA 1.345 64.130 63.100 -0.526 0.000 0.848 330 P CB -0.072 31.393 31.700 -0.391 0.000 0.787 331 E N -0.084 119.962 120.200 -0.257 0.000 2.085 331 E HA -0.135 4.216 4.350 0.001 0.000 0.194 331 E C 1.969 178.539 176.600 -0.051 0.000 0.994 331 E CA 1.398 57.731 56.400 -0.112 0.000 0.801 331 E CB -1.629 28.045 29.700 -0.042 0.000 0.743 331 E HN 0.096 nan 8.360 nan 0.000 0.453 332 V N 1.883 121.748 119.914 -0.081 0.000 2.295 332 V HA -0.228 3.893 4.120 0.001 0.000 0.246 332 V C 2.721 178.806 176.094 -0.015 0.000 1.049 332 V CA 1.568 63.850 62.300 -0.030 0.000 1.024 332 V CB -0.565 31.195 31.823 -0.105 0.000 0.648 332 V HN 0.169 nan 8.190 nan 0.000 0.447 333 L N -0.781 120.398 121.223 -0.074 0.000 2.131 333 L HA -0.160 4.180 4.340 0.001 0.000 0.210 333 L C 2.188 179.136 176.870 0.130 0.000 1.092 333 L CA 1.372 56.202 54.840 -0.015 0.000 0.759 333 L CB -0.352 41.586 42.059 -0.203 0.000 0.903 333 L HN 0.316 nan 8.230 nan 0.000 0.435 334 L N -0.765 120.492 121.223 0.056 0.000 2.492 334 L HA 0.121 4.462 4.340 0.001 0.000 0.223 334 L C 1.334 178.247 176.870 0.072 0.000 1.132 334 L CA 0.527 55.431 54.840 0.107 0.000 0.850 334 L CB -0.332 41.724 42.059 -0.006 0.000 0.966 334 L HN 0.456 nan 8.230 nan 0.000 0.454 335 G N 0.332 109.171 108.800 0.065 0.000 2.171 335 G HA2 -0.264 3.696 3.960 0.001 0.000 0.238 335 G HA3 -0.264 3.696 3.960 0.001 0.000 0.238 335 G C 0.091 175.017 174.900 0.042 0.000 1.039 335 G CA 0.039 45.176 45.100 0.061 0.000 0.759 335 G HN 0.202 nan 8.290 nan 0.000 0.501 336 M N -0.375 119.248 119.600 0.039 0.000 2.649 336 M HA 0.471 4.951 4.480 0.001 0.000 0.294 336 M C -2.069 174.245 176.300 0.025 0.000 1.206 336 M CA -2.070 53.239 55.300 0.015 0.000 0.928 336 M CB 0.593 33.186 32.600 -0.012 0.000 1.571 336 M HN -0.081 nan 8.290 nan 0.000 0.501 337 P HA 0.080 nan 4.420 nan 0.000 0.268 337 P C -1.762 175.516 177.300 -0.037 0.000 1.204 337 P CA 0.199 63.230 63.100 -0.114 0.000 0.768 337 P CB 0.051 31.692 31.700 -0.099 0.000 0.842 338 Y N 0.227 120.519 120.300 -0.012 0.000 2.562 338 Y HA 0.813 5.363 4.550 0.000 0.000 0.343 338 Y C -0.318 175.588 175.900 0.010 0.000 1.025 338 Y CA -1.309 56.790 58.100 -0.003 0.000 1.082 338 Y CB 1.412 39.872 38.460 -0.001 0.000 1.264 338 Y HN 0.368 nan 8.280 nan 0.000 0.478 339 D N 1.110 121.669 120.400 0.265 0.000 2.958 339 D HA 0.157 4.798 4.640 0.001 0.000 0.306 339 D C 0.277 176.690 176.300 0.189 0.000 1.226 339 D CA -0.683 53.426 54.000 0.181 0.000 1.032 339 D CB 0.480 41.339 40.800 0.097 0.000 1.400 339 D HN 0.503 nan 8.370 nan 0.000 0.587 340 L N 0.527 121.833 121.223 0.139 0.000 2.261 340 L HA 0.029 4.370 4.340 0.001 0.000 0.216 340 L C 2.500 179.450 176.870 0.133 0.000 1.114 340 L CA 1.872 56.790 54.840 0.130 0.000 0.777 340 L CB -1.182 40.941 42.059 0.106 0.000 0.910 340 L HN 0.649 nan 8.230 nan 0.000 0.440 341 A N 0.189 123.089 122.820 0.134 0.000 2.024 341 A HA -0.196 4.124 4.320 0.001 0.000 0.220 341 A C 2.211 179.893 177.584 0.163 0.000 1.164 341 A CA 1.693 53.816 52.037 0.144 0.000 0.643 341 A CB -0.940 18.140 19.000 0.134 0.000 0.806 341 A HN 0.605 nan 8.150 nan 0.000 0.451 342 I N -3.204 117.451 120.570 0.142 0.000 2.493 342 I HA -0.159 4.011 4.170 0.001 0.000 0.254 342 I C 1.333 177.560 176.117 0.184 0.000 1.160 342 I CA 1.879 63.258 61.300 0.133 0.000 1.445 342 I CB -0.439 37.585 38.000 0.040 0.000 1.086 342 I HN -0.009 nan 8.210 nan 0.000 0.433 343 D N 1.155 121.648 120.400 0.154 0.000 2.144 343 D HA -0.163 4.478 4.640 0.001 0.000 0.200 343 D C 2.029 178.419 176.300 0.150 0.000 0.978 343 D CA 1.392 55.476 54.000 0.140 0.000 0.833 343 D CB -0.122 40.749 40.800 0.118 0.000 0.961 343 D HN 0.364 nan 8.370 nan 0.000 0.470 344 M N -0.057 119.641 119.600 0.164 0.000 2.159 344 M HA -0.106 4.375 4.480 0.001 0.000 0.263 344 M C 1.848 178.259 176.300 0.185 0.000 1.063 344 M CA 1.191 56.580 55.300 0.148 0.000 1.110 344 M CB -0.465 32.224 32.600 0.148 0.000 1.374 344 M HN 0.231 nan 8.290 nan 0.000 0.411 345 W N 0.070 121.404 121.300 0.056 0.000 2.355 345 W HA -0.188 4.472 4.660 0.001 0.000 0.309 345 W C 1.896 178.476 176.519 0.102 0.000 1.206 345 W CA 1.868 59.252 57.345 0.065 0.000 1.284 345 W CB -0.827 28.671 29.460 0.063 0.000 1.145 345 W HN 0.222 nan 8.180 nan 0.000 0.502 346 S N 1.390 117.304 115.700 0.358 0.000 2.359 346 S HA -0.252 4.219 4.470 0.001 0.000 0.224 346 S C 1.739 176.395 174.600 0.092 0.000 1.035 346 S CA 1.694 60.057 58.200 0.271 0.000 1.018 346 S CB -0.955 62.376 63.200 0.218 0.000 0.876 346 S HN 0.276 nan 8.310 nan 0.000 0.448 347 L N 2.064 123.312 121.223 0.042 0.000 2.042 347 L HA -0.049 4.291 4.340 0.001 0.000 0.210 347 L C 2.233 179.078 176.870 -0.042 0.000 1.076 347 L CA 2.155 56.991 54.840 -0.007 0.000 0.749 347 L CB -1.364 40.698 42.059 0.005 0.000 0.893 347 L HN 0.311 nan 8.230 nan 0.000 0.432 348 G N -1.517 107.219 108.800 -0.108 0.000 2.418 348 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 348 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 348 G C 1.599 176.363 174.900 -0.227 0.000 1.158 348 G CA 0.952 45.924 45.100 -0.214 0.000 0.771 348 G HN 0.539 nan 8.290 nan 0.000 0.545 349 C N 0.233 119.402 119.300 -0.218 0.000 2.422 349 C HA 0.087 4.548 4.460 0.001 0.000 0.279 349 C C 2.817 177.837 174.990 0.050 0.000 1.305 349 C CA 0.309 59.244 59.018 -0.140 0.000 1.757 349 C CB -0.905 26.857 27.740 0.038 0.000 1.962 349 C HN 0.467 nan 8.230 nan 0.000 0.499 350 I N 0.419 121.050 120.570 0.101 0.000 2.233 350 I HA -0.175 3.995 4.170 0.001 0.000 0.243 350 I C 2.381 178.557 176.117 0.098 0.000 1.093 350 I CA 1.421 62.781 61.300 0.100 0.000 1.380 350 I CB -0.390 37.595 38.000 -0.025 0.000 1.067 350 I HN 0.297 nan 8.210 nan 0.000 0.413 351 L N -0.022 121.249 121.223 0.081 0.000 2.042 351 L HA -0.224 4.116 4.340 0.001 0.000 0.210 351 L C 2.602 179.626 176.870 0.256 0.000 1.076 351 L CA 1.144 56.092 54.840 0.180 0.000 0.749 351 L CB -0.754 41.408 42.059 0.172 0.000 0.893 351 L HN 0.107 nan 8.230 nan 0.000 0.432 352 V N -0.090 119.898 119.914 0.123 0.000 2.407 352 V HA -0.295 3.825 4.120 0.001 0.000 0.248 352 V C 2.476 178.652 176.094 0.136 0.000 1.055 352 V CA 2.026 64.402 62.300 0.126 0.000 1.049 352 V CB -0.459 31.304 31.823 -0.099 0.000 0.662 352 V HN 0.508 nan 8.190 nan 0.000 0.455 353 E N -0.526 119.736 120.200 0.103 0.000 2.106 353 E HA -0.219 4.132 4.350 0.001 0.000 0.192 353 E C 2.252 178.958 176.600 0.176 0.000 0.984 353 E CA 1.083 57.560 56.400 0.128 0.000 0.806 353 E CB -0.036 29.772 29.700 0.180 0.000 0.750 353 E HN 0.329 nan 8.360 nan 0.000 0.458 354 M N -0.051 119.670 119.600 0.202 0.000 2.213 354 M HA -0.121 4.359 4.480 0.001 0.000 0.263 354 M C 1.912 178.355 176.300 0.238 0.000 1.062 354 M CA 1.554 56.989 55.300 0.225 0.000 1.105 354 M CB -0.929 31.834 32.600 0.272 0.000 1.385 354 M HN 0.240 nan 8.290 nan 0.000 0.417 355 H N -0.432 118.717 119.070 0.132 0.000 2.486 355 H HA 0.054 4.610 4.556 0.000 0.000 0.287 355 H C 1.832 177.223 175.328 0.105 0.000 1.010 355 H CA 1.863 57.973 56.048 0.103 0.000 1.324 355 H CB 0.371 30.187 29.762 0.091 0.000 1.446 355 H HN 0.387 nan 8.280 nan 0.000 0.537 356 T N -4.093 110.487 114.554 0.043 0.000 3.037 356 T HA 0.246 4.596 4.350 0.001 0.000 0.251 356 T C 1.837 176.541 174.700 0.008 0.000 1.079 356 T CA 0.663 62.742 62.100 -0.034 0.000 1.067 356 T CB 0.091 68.962 68.868 0.005 0.000 0.948 356 T HN 0.467 nan 8.240 nan 0.000 0.496 357 G N 0.810 109.653 108.800 0.072 0.000 2.225 357 G HA2 -0.210 3.751 3.960 0.001 0.000 0.254 357 G HA3 -0.210 3.751 3.960 0.001 0.000 0.254 357 G C -0.165 174.857 174.900 0.204 0.000 0.988 357 G CA 0.194 45.381 45.100 0.145 0.000 0.625 357 G HN 0.673 nan 8.290 nan 0.000 0.527 358 E N 0.524 120.783 120.200 0.098 0.000 2.277 358 E HA 0.525 4.875 4.350 0.001 0.000 0.266 358 E C -2.791 173.795 176.600 -0.023 0.000 0.901 358 E CA -2.334 54.085 56.400 0.031 0.000 0.782 358 E CB 2.251 31.930 29.700 -0.034 0.000 1.228 358 E HN 0.042 nan 8.360 nan 0.000 0.424 359 P HA -0.062 nan 4.420 nan 0.000 0.267 359 P C 0.221 177.335 177.300 -0.310 0.000 1.209 359 P CA -0.076 62.901 63.100 -0.205 0.000 0.763 359 P CB 0.496 31.911 31.700 -0.476 0.000 0.816 360 L N 4.847 125.848 121.223 -0.370 0.000 2.012 360 L HA -0.009 4.331 4.340 0.001 0.000 0.210 360 L C 0.202 176.668 176.870 -0.674 0.000 1.073 360 L CA 2.021 56.488 54.840 -0.622 0.000 0.748 360 L CB -0.671 40.813 42.059 -0.958 0.000 0.891 360 L HN 0.179 nan 8.230 nan 0.000 0.431 361 F N -0.079 119.722 119.950 -0.248 0.000 2.532 361 F HA 0.371 4.899 4.527 0.000 0.000 0.365 361 F C 0.383 175.938 175.800 -0.409 0.000 1.112 361 F CA -0.943 56.923 58.000 -0.224 0.000 1.082 361 F CB 0.438 39.382 39.000 -0.094 0.000 1.319 361 F HN -0.043 nan 8.300 nan 0.000 0.457 362 S N 0.720 116.194 115.700 -0.377 0.000 3.315 362 S HA 0.544 5.015 4.470 0.001 0.000 0.195 362 S C 0.435 174.941 174.600 -0.156 0.000 1.394 362 S CA -0.691 56.991 58.200 -0.863 0.000 0.983 362 S CB 0.179 62.825 63.200 -0.922 0.000 1.370 362 S HN 0.702 nan 8.310 nan 0.000 0.491 363 G N 0.810 109.704 108.800 0.155 0.000 2.406 363 G HA2 0.498 4.458 3.960 0.001 0.000 0.251 363 G HA3 0.498 4.458 3.960 0.001 0.000 0.251 363 G C 0.850 175.922 174.900 0.287 0.000 1.271 363 G CA -0.431 44.792 45.100 0.205 0.000 0.859 363 G HN 0.791 nan 8.290 nan 0.000 0.540 364 A N 2.221 125.154 122.820 0.188 0.000 2.123 364 A HA 0.247 4.567 4.320 0.001 0.000 0.214 364 A C 1.095 178.746 177.584 0.111 0.000 1.152 364 A CA 1.138 53.267 52.037 0.153 0.000 0.728 364 A CB -0.328 18.741 19.000 0.116 0.000 0.814 364 A HN 0.926 nan 8.150 nan 0.000 0.464 365 N N -3.187 115.579 118.700 0.110 0.000 3.020 365 N HA 0.214 4.955 4.740 0.001 0.000 0.248 365 N C -0.077 175.489 175.510 0.094 0.000 1.480 365 N CA -0.383 52.718 53.050 0.086 0.000 0.874 365 N CB 0.237 38.771 38.487 0.078 0.000 1.433 365 N HN -0.065 nan 8.380 nan 0.000 0.530 366 E N -0.482 119.779 120.200 0.102 0.000 2.110 366 E HA -0.141 4.209 4.350 0.001 0.000 0.193 366 E C 1.237 177.951 176.600 0.189 0.000 0.988 366 E CA 1.535 58.015 56.400 0.134 0.000 0.804 366 E CB -0.113 29.702 29.700 0.191 0.000 0.745 366 E HN 0.391 nan 8.360 nan 0.000 0.458 367 V N 1.530 121.592 119.914 0.247 0.000 2.295 367 V HA -0.257 3.863 4.120 0.001 0.000 0.246 367 V C 2.127 178.247 176.094 0.044 0.000 1.049 367 V CA 2.163 64.621 62.300 0.264 0.000 1.024 367 V CB -0.512 31.412 31.823 0.168 0.000 0.648 367 V HN 0.249 nan 8.190 nan 0.000 0.447 368 D N -0.507 119.938 120.400 0.076 0.000 2.149 368 D HA -0.242 4.398 4.640 0.001 0.000 0.198 368 D C 2.138 178.401 176.300 -0.062 0.000 0.990 368 D CA 1.558 55.597 54.000 0.065 0.000 0.839 368 D CB -0.071 40.837 40.800 0.180 0.000 0.948 368 D HN 0.428 nan 8.370 nan 0.000 0.460 369 Q N -0.567 119.213 119.800 -0.033 0.000 2.050 369 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 369 Q C 1.996 177.860 176.000 -0.227 0.000 0.980 369 Q CA 1.574 57.337 55.803 -0.066 0.000 0.840 369 Q CB -0.456 28.274 28.738 -0.013 0.000 0.898 369 Q HN 0.347 nan 8.270 nan 0.000 0.424 370 M N 0.211 119.592 119.600 -0.365 0.000 2.132 370 M HA -0.099 4.381 4.480 0.001 0.000 0.263 370 M C 1.436 177.493 176.300 -0.404 0.000 1.065 370 M CA 1.639 56.624 55.300 -0.525 0.000 1.122 370 M CB -0.486 31.465 32.600 -1.082 0.000 1.365 370 M HN 0.250 nan 8.290 nan 0.000 0.411 371 N N 0.173 118.597 118.700 -0.459 0.000 2.120 371 N HA -0.167 4.573 4.740 0.001 0.000 0.188 371 N C 1.595 176.872 175.510 -0.390 0.000 1.024 371 N CA 1.432 54.137 53.050 -0.575 0.000 0.852 371 N CB -0.168 37.526 38.487 -1.323 0.000 1.003 371 N HN 0.502 nan 8.380 nan 0.000 0.424 372 K N 0.563 120.794 120.400 -0.282 0.000 2.148 372 K HA 0.031 4.351 4.320 0.001 0.000 0.204 372 K C 2.039 178.600 176.600 -0.065 0.000 1.050 372 K CA 0.539 56.792 56.287 -0.057 0.000 0.942 372 K CB 0.061 32.600 32.500 0.066 0.000 0.724 372 K HN 0.171 nan 8.250 nan 0.000 0.446 373 I N 0.392 120.756 120.570 -0.343 0.000 2.353 373 I HA -0.232 3.938 4.170 0.001 0.000 0.248 373 I C 2.048 178.092 176.117 -0.121 0.000 1.119 373 I CA 0.820 61.752 61.300 -0.613 0.000 1.417 373 I CB -0.060 37.605 38.000 -0.558 0.000 1.078 373 I HN -0.090 nan 8.210 nan 0.000 0.421 374 V N 0.659 120.562 119.914 -0.018 0.000 2.427 374 V HA -0.253 3.868 4.120 0.001 0.000 0.248 374 V C 2.300 178.454 176.094 0.101 0.000 1.051 374 V CA 1.734 64.103 62.300 0.114 0.000 1.048 374 V CB -0.646 31.232 31.823 0.091 0.000 0.666 374 V HN 0.428 nan 8.190 nan 0.000 0.456 375 E N -0.191 120.049 120.200 0.066 0.000 2.130 375 E HA -0.202 4.148 4.350 0.001 0.000 0.196 375 E C 2.143 178.812 176.600 0.115 0.000 0.998 375 E CA 1.704 58.163 56.400 0.098 0.000 0.806 375 E CB -0.118 29.648 29.700 0.110 0.000 0.738 375 E HN 0.509 nan 8.360 nan 0.000 0.459 376 V N 0.302 120.305 119.914 0.147 0.000 2.685 376 V HA -0.071 4.049 4.120 0.001 0.000 0.244 376 V C 1.858 178.018 176.094 0.110 0.000 1.054 376 V CA 0.926 63.317 62.300 0.151 0.000 1.076 376 V CB 0.038 32.025 31.823 0.272 0.000 0.725 376 V HN 0.199 nan 8.190 nan 0.000 0.467 377 L N -0.349 120.936 121.223 0.104 0.000 2.664 377 L HA 0.556 4.896 4.340 0.001 0.000 0.233 377 L C 1.141 178.151 176.870 0.233 0.000 1.113 377 L CA 0.613 55.500 54.840 0.079 0.000 0.896 377 L CB 0.015 41.950 42.059 -0.205 0.000 1.163 377 L HN 0.506 nan 8.230 nan 0.000 0.497 378 G N 0.881 109.813 108.800 0.220 0.000 2.660 378 G HA2 -0.190 3.770 3.960 0.001 0.000 0.215 378 G HA3 -0.190 3.770 3.960 0.001 0.000 0.215 378 G C -0.415 174.592 174.900 0.179 0.000 1.345 378 G CA -0.871 44.340 45.100 0.185 0.000 0.877 378 G HN -0.099 nan 8.290 nan 0.000 0.549 379 I N 2.126 122.722 120.570 0.044 0.000 2.529 379 I HA 0.275 4.445 4.170 0.001 0.000 0.284 379 I C -1.519 174.371 176.117 -0.377 0.000 1.082 379 I CA -1.436 59.774 61.300 -0.149 0.000 1.406 379 I CB 0.616 38.542 38.000 -0.123 0.000 1.405 379 I HN 0.248 nan 8.210 nan 0.000 0.548 380 P HA 0.213 nan 4.420 nan 0.000 0.272 380 P C -2.483 174.460 177.300 -0.595 0.000 1.230 380 P CA -1.069 61.401 63.100 -1.051 0.000 0.788 380 P CB -0.295 30.621 31.700 -1.308 0.000 0.949 381 P HA -0.074 nan 4.420 nan 0.000 0.265 381 P C 0.494 177.584 177.300 -0.350 0.000 1.187 381 P CA 0.499 63.439 63.100 -0.266 0.000 0.766 381 P CB 0.270 31.831 31.700 -0.230 0.000 0.820 382 A N 3.741 126.479 122.820 -0.136 0.000 1.972 382 A HA -0.225 4.095 4.320 0.001 0.000 0.219 382 A C 1.962 179.518 177.584 -0.045 0.000 1.169 382 A CA 1.596 53.611 52.037 -0.038 0.000 0.635 382 A CB -1.487 17.625 19.000 0.187 0.000 0.810 382 A HN 0.810 nan 8.150 nan 0.000 0.446 383 H N -0.758 118.289 119.070 -0.037 0.000 2.387 383 H HA -0.047 4.509 4.556 0.001 0.000 0.299 383 H C 1.920 177.205 175.328 -0.073 0.000 1.090 383 H CA 1.562 57.595 56.048 -0.026 0.000 1.332 383 H CB -0.489 29.263 29.762 -0.016 0.000 1.386 383 H HN 0.478 nan 8.280 nan 0.000 0.516 384 I N 0.950 121.076 120.570 -0.740 0.000 2.233 384 I HA -0.214 3.956 4.170 0.001 0.000 0.243 384 I C 2.720 178.595 176.117 -0.404 0.000 1.093 384 I CA 0.691 61.674 61.300 -0.528 0.000 1.380 384 I CB -0.124 37.516 38.000 -0.601 0.000 1.067 384 I HN 0.163 nan 8.210 nan 0.000 0.413 385 L N 0.313 121.192 121.223 -0.572 0.000 2.265 385 L HA -0.220 4.121 4.340 0.001 0.000 0.215 385 L C 1.789 178.334 176.870 -0.543 0.000 1.117 385 L CA 0.948 55.306 54.840 -0.805 0.000 0.782 385 L CB -0.615 40.515 42.059 -1.549 0.000 0.914 385 L HN 0.292 nan 8.230 nan 0.000 0.441 386 D N -0.138 120.170 120.400 -0.152 0.000 2.269 386 D HA -0.141 4.499 4.640 0.001 0.000 0.208 386 D C 1.784 178.125 176.300 0.069 0.000 0.963 386 D CA 1.026 55.117 54.000 0.153 0.000 0.864 386 D CB 0.119 41.038 40.800 0.199 0.000 0.936 386 D HN 0.500 nan 8.370 nan 0.000 0.505 387 Q N -0.321 119.465 119.800 -0.023 0.000 2.247 387 Q HA 0.322 4.662 4.340 0.001 0.000 0.211 387 Q C 0.234 176.211 176.000 -0.038 0.000 0.861 387 Q CA -0.197 55.600 55.803 -0.009 0.000 0.949 387 Q CB 1.161 29.895 28.738 -0.005 0.000 1.115 387 Q HN 0.003 nan 8.270 nan 0.000 0.507 388 A N 2.339 125.103 122.820 -0.093 0.000 2.457 388 A HA 0.243 4.563 4.320 0.001 0.000 0.298 388 A C -1.773 175.793 177.584 -0.029 0.000 1.288 388 A CA -1.201 50.785 52.037 -0.086 0.000 0.956 388 A CB 0.150 19.054 19.000 -0.160 0.000 1.135 388 A HN 0.007 nan 8.150 nan 0.000 0.535 389 P HA -0.175 nan 4.420 nan 0.000 0.217 389 P C 0.717 178.022 177.300 0.009 0.000 1.148 389 P CA 1.501 64.607 63.100 0.010 0.000 0.834 389 P CB 0.186 31.891 31.700 0.008 0.000 0.783 390 K N -1.610 118.797 120.400 0.013 0.000 2.399 390 K HA 0.349 4.669 4.320 0.001 0.000 0.204 390 K C 1.672 178.265 176.600 -0.012 0.000 1.023 390 K CA 0.130 56.408 56.287 -0.015 0.000 1.127 390 K CB 0.170 32.673 32.500 0.005 0.000 0.856 390 K HN -0.025 nan 8.250 nan 0.000 0.514 391 A N 2.188 125.026 122.820 0.029 0.000 1.884 391 A HA -0.232 4.089 4.320 0.001 0.000 0.219 391 A C 1.933 179.595 177.584 0.129 0.000 1.197 391 A CA 1.461 53.531 52.037 0.055 0.000 0.637 391 A CB -0.393 18.458 19.000 -0.249 0.000 0.827 391 A HN 0.296 nan 8.150 nan 0.000 0.450 392 R N -0.668 119.901 120.500 0.113 0.000 2.357 392 R HA -0.035 4.305 4.340 0.001 0.000 0.202 392 R C 1.873 178.120 176.300 -0.089 0.000 1.047 392 R CA 1.012 57.186 56.100 0.123 0.000 1.034 392 R CB -0.183 30.198 30.300 0.136 0.000 0.875 392 R HN 0.652 nan 8.270 nan 0.000 0.473 393 K N 0.024 120.222 120.400 -0.338 0.000 2.243 393 K HA -0.034 4.286 4.320 0.001 0.000 0.201 393 K C 0.589 176.688 176.600 -0.834 0.000 1.051 393 K CA 0.998 56.877 56.287 -0.681 0.000 0.970 393 K CB 0.321 32.155 32.500 -1.110 0.000 0.755 393 K HN 0.058 nan 8.250 nan 0.000 0.465 394 F N -1.201 118.600 119.950 -0.247 0.000 2.667 394 F HA 0.314 4.841 4.527 0.000 0.000 0.288 394 F C 0.308 175.681 175.800 -0.712 0.000 1.086 394 F CA -0.670 56.976 58.000 -0.590 0.000 1.297 394 F CB 0.268 38.668 39.000 -1.000 0.000 1.059 394 F HN -0.225 nan 8.300 nan 0.000 0.624 395 F N 0.711 120.775 119.950 0.189 0.000 2.575 395 F HA 0.523 5.050 4.527 0.000 0.000 0.330 395 F C -0.192 175.812 175.800 0.340 0.000 1.056 395 F CA -1.577 56.568 58.000 0.241 0.000 0.964 395 F CB 1.159 40.290 39.000 0.217 0.000 1.258 395 F HN -0.161 nan 8.300 nan 0.000 0.484 396 E N 0.182 120.713 120.200 0.552 0.000 2.272 396 E HA 0.387 4.738 4.350 0.001 0.000 0.269 396 E C -1.552 175.100 176.600 0.087 0.000 0.877 396 E CA -1.204 55.372 56.400 0.292 0.000 0.755 396 E CB 2.452 32.235 29.700 0.138 0.000 1.192 396 E HN 0.498 nan 8.360 nan 0.000 0.422 397 K N 4.376 124.566 120.400 -0.351 0.000 2.262 397 K HA 0.260 4.580 4.320 0.001 0.000 0.282 397 K C -0.258 176.115 176.600 -0.377 0.000 1.066 397 K CA -0.484 55.326 56.287 -0.795 0.000 0.901 397 K CB 0.613 32.349 32.500 -1.273 0.000 1.089 397 K HN 0.538 nan 8.250 nan 0.000 0.476 398 L N 5.966 127.024 121.223 -0.275 0.000 2.472 398 L HA 0.131 4.471 4.340 0.001 0.000 0.260 398 L C -0.905 175.867 176.870 -0.163 0.000 1.209 398 L CA -1.533 53.213 54.840 -0.155 0.000 0.817 398 L CB 0.352 42.355 42.059 -0.093 0.000 1.106 398 L HN 0.623 nan 8.230 nan 0.000 0.479 399 P HA -0.202 nan 4.420 nan 0.000 0.218 399 P C 0.454 177.700 177.300 -0.091 0.000 1.146 399 P CA 1.510 64.555 63.100 -0.091 0.000 0.813 399 P CB -0.138 31.526 31.700 -0.060 0.000 0.778 400 D N -2.355 117.992 120.400 -0.089 0.000 2.328 400 D HA 0.218 4.858 4.640 0.001 0.000 0.226 400 D C 1.406 177.649 176.300 -0.096 0.000 1.066 400 D CA 0.410 54.365 54.000 -0.074 0.000 0.861 400 D CB -0.597 40.172 40.800 -0.051 0.000 0.912 400 D HN 0.215 nan 8.370 nan 0.000 0.521 401 G N 0.097 108.803 108.800 -0.157 0.000 2.199 401 G HA2 -0.307 3.654 3.960 0.001 0.000 0.254 401 G HA3 -0.307 3.654 3.960 0.001 0.000 0.254 401 G C 0.580 175.330 174.900 -0.249 0.000 0.982 401 G CA 0.564 45.542 45.100 -0.203 0.000 0.632 401 G HN 0.779 nan 8.290 nan 0.000 0.529 402 T N -2.173 112.269 114.554 -0.187 0.000 2.874 402 T HA 0.595 4.946 4.350 0.001 0.000 0.281 402 T C -0.038 174.559 174.700 -0.172 0.000 0.994 402 T CA -0.410 61.630 62.100 -0.100 0.000 1.015 402 T CB 1.643 70.502 68.868 -0.016 0.000 1.028 402 T HN 0.404 nan 8.240 nan 0.000 0.523 403 W N 0.909 122.172 121.300 -0.061 0.000 2.639 403 W HA 0.673 5.334 4.660 0.001 0.000 0.347 403 W C 0.220 176.726 176.519 -0.023 0.000 1.067 403 W CA -0.517 56.791 57.345 -0.061 0.000 1.218 403 W CB 1.494 30.844 29.460 -0.183 0.000 1.393 403 W HN 0.690 nan 8.180 nan 0.000 0.557 404 N N 0.876 119.802 118.700 0.377 0.000 2.927 404 N HA 0.393 5.133 4.740 0.001 0.000 0.248 404 N C -1.409 174.375 175.510 0.457 0.000 1.443 404 N CA -0.885 52.358 53.050 0.321 0.000 0.870 404 N CB 1.338 39.936 38.487 0.185 0.000 1.444 404 N HN 0.196 nan 8.380 nan 0.000 0.519 405 L N 0.929 122.373 121.223 0.368 0.000 2.467 405 L HA 0.168 4.508 4.340 0.001 0.000 0.270 405 L C 1.110 178.074 176.870 0.157 0.000 1.205 405 L CA 0.096 55.076 54.840 0.233 0.000 0.828 405 L CB 0.325 42.463 42.059 0.131 0.000 1.101 405 L HN 0.453 nan 8.230 nan 0.000 0.479 406 K N 2.611 123.065 120.400 0.090 0.000 2.168 406 K HA 0.163 4.483 4.320 0.001 0.000 0.258 406 K C 0.095 176.732 176.600 0.060 0.000 1.010 406 K CA -0.499 55.832 56.287 0.073 0.000 0.929 406 K CB 0.896 33.419 32.500 0.039 0.000 0.998 406 K HN 0.414 nan 8.250 nan 0.000 0.479 407 K N 0.372 120.802 120.400 0.050 0.000 2.233 407 K HA 0.115 4.435 4.320 0.001 0.000 0.239 407 K C -0.591 176.030 176.600 0.036 0.000 1.064 407 K CA 0.046 56.358 56.287 0.042 0.000 0.884 407 K CB 0.558 33.076 32.500 0.031 0.000 1.166 407 K HN 0.774 nan 8.250 nan 0.000 0.512 415 Y N 0.974 121.287 120.300 0.022 0.000 2.570 415 Y HA 0.491 5.041 4.550 0.001 0.000 0.345 415 Y C 0.589 176.508 175.900 0.031 0.000 1.014 415 Y CA -1.084 57.032 58.100 0.027 0.000 1.063 415 Y CB 1.257 39.734 38.460 0.030 0.000 1.272 415 Y HN -0.214 nan 8.280 nan 0.000 0.477 416 K N 2.393 122.912 120.400 0.199 0.000 2.237 416 K HA 0.293 4.613 4.320 0.001 0.000 0.270 416 K C -2.537 174.139 176.600 0.127 0.000 1.015 416 K CA -1.590 54.772 56.287 0.124 0.000 0.949 416 K CB 0.350 32.908 32.500 0.097 0.000 0.976 416 K HN 0.317 nan 8.250 nan 0.000 0.472 417 P HA -0.033 nan 4.420 nan 0.000 0.264 417 P C -2.480 174.875 177.300 0.092 0.000 1.179 417 P CA -0.665 62.490 63.100 0.092 0.000 0.763 417 P CB -0.189 31.554 31.700 0.071 0.000 0.806 418 P HA -0.073 nan 4.420 nan 0.000 0.259 418 P C 1.027 178.380 177.300 0.088 0.000 1.163 418 P CA 1.807 64.966 63.100 0.098 0.000 0.760 418 P CB -0.086 31.676 31.700 0.104 0.000 0.762 419 G N 2.642 111.499 108.800 0.095 0.000 2.189 419 G HA2 -0.336 3.624 3.960 0.001 0.000 0.267 419 G HA3 -0.336 3.624 3.960 0.001 0.000 0.267 419 G C 0.997 175.937 174.900 0.068 0.000 0.975 419 G CA 0.837 45.988 45.100 0.084 0.000 0.644 419 G HN 0.603 nan 8.290 nan 0.000 0.537 420 T N -2.506 112.089 114.554 0.067 0.000 3.067 420 T HA 0.185 4.536 4.350 0.001 0.000 0.261 420 T C 1.352 176.084 174.700 0.054 0.000 1.110 420 T CA 1.030 63.164 62.100 0.055 0.000 1.113 420 T CB 0.153 69.054 68.868 0.054 0.000 0.917 420 T HN 0.476 nan 8.240 nan 0.000 0.499 421 R N 2.077 122.615 120.500 0.064 0.000 3.701 421 R HA 0.157 4.498 4.340 0.001 0.000 0.210 421 R C -0.509 175.821 176.300 0.051 0.000 1.598 421 R CA -0.515 55.619 56.100 0.056 0.000 1.427 421 R CB -0.056 30.285 30.300 0.067 0.000 1.339 421 R HN 0.056 nan 8.270 nan 0.000 0.720 422 K N 2.699 123.128 120.400 0.048 0.000 2.484 422 K HA -0.094 4.226 4.320 0.001 0.000 0.280 422 K C 1.131 177.758 176.600 0.045 0.000 1.013 422 K CA 0.008 56.327 56.287 0.053 0.000 1.029 422 K CB 0.808 33.347 32.500 0.066 0.000 0.902 422 K HN 0.385 nan 8.250 nan 0.000 0.481 423 L N 3.534 124.774 121.223 0.029 0.000 2.131 423 L HA -0.194 4.146 4.340 0.001 0.000 0.210 423 L C 2.209 179.087 176.870 0.014 0.000 1.092 423 L CA 1.874 56.706 54.840 -0.014 0.000 0.759 423 L CB -0.694 41.332 42.059 -0.056 0.000 0.903 423 L HN 0.765 nan 8.230 nan 0.000 0.435 424 H N -0.374 118.673 119.070 -0.038 0.000 2.390 424 H HA -0.170 4.386 4.556 0.001 0.000 0.298 424 H C 1.932 177.232 175.328 -0.047 0.000 1.106 424 H CA 2.554 58.582 56.048 -0.033 0.000 1.297 424 H CB -0.017 29.734 29.762 -0.019 0.000 1.375 424 H HN 0.574 nan 8.280 nan 0.000 0.509 425 N N -0.911 117.816 118.700 0.046 0.000 2.368 425 N HA 0.034 4.774 4.740 0.001 0.000 0.176 425 N C 1.663 177.143 175.510 -0.051 0.000 1.021 425 N CA 0.753 53.795 53.050 -0.013 0.000 0.888 425 N CB 0.332 38.840 38.487 0.036 0.000 0.995 425 N HN 0.276 nan 8.380 nan 0.000 0.437 426 I N 1.173 121.719 120.570 -0.040 0.000 2.286 426 I HA -0.218 3.952 4.170 0.001 0.000 0.248 426 I C 1.690 177.779 176.117 -0.047 0.000 1.115 426 I CA 1.165 62.437 61.300 -0.047 0.000 1.392 426 I CB -0.130 37.833 38.000 -0.062 0.000 1.065 426 I HN 0.168 nan 8.210 nan 0.000 0.418 427 L N 0.404 121.593 121.223 -0.057 0.000 2.418 427 L HA 0.119 4.459 4.340 0.001 0.000 0.218 427 L C 1.448 178.171 176.870 -0.244 0.000 1.125 427 L CA 0.522 55.343 54.840 -0.032 0.000 0.835 427 L CB -0.663 41.417 42.059 0.035 0.000 0.953 427 L HN 0.483 nan 8.230 nan 0.000 0.454 428 G N 0.273 108.915 108.800 -0.265 0.000 2.295 428 G HA2 -0.255 3.705 3.960 0.001 0.000 0.287 428 G HA3 -0.255 3.705 3.960 0.001 0.000 0.287 428 G C 0.813 175.394 174.900 -0.532 0.000 1.055 428 G CA 0.346 45.258 45.100 -0.313 0.000 0.922 428 G HN 0.118 nan 8.290 nan 0.000 0.503 429 V N -0.391 119.145 119.914 -0.629 0.000 2.277 429 V HA -0.235 3.885 4.120 0.001 0.000 0.253 429 V C 2.215 178.113 176.094 -0.328 0.000 1.067 429 V CA 2.801 64.732 62.300 -0.615 0.000 1.047 429 V CB -0.278 31.124 31.823 -0.702 0.000 0.649 429 V HN 0.711 nan 8.190 nan 0.000 0.447 430 E N -0.815 119.237 120.200 -0.245 0.000 2.501 430 E HA 0.078 4.428 4.350 0.001 0.000 0.200 430 E C 0.946 177.516 176.600 -0.050 0.000 1.016 430 E CA 0.615 56.977 56.400 -0.063 0.000 0.921 430 E CB 0.344 30.066 29.700 0.038 0.000 1.034 430 E HN 0.771 nan 8.360 nan 0.000 0.468 431 T N -2.664 111.829 114.554 -0.101 0.000 3.296 431 T HA 0.364 4.715 4.350 0.001 0.000 0.285 431 T C 1.063 175.732 174.700 -0.052 0.000 1.014 431 T CA -0.068 61.996 62.100 -0.060 0.000 0.920 431 T CB 0.690 69.521 68.868 -0.061 0.000 1.143 431 T HN 0.129 nan 8.240 nan 0.000 0.522 432 G N 0.601 109.382 108.800 -0.032 0.000 2.225 432 G HA2 0.283 4.244 3.960 0.001 0.000 0.264 432 G HA3 0.283 4.244 3.960 0.001 0.000 0.264 432 G C 0.839 175.770 174.900 0.052 0.000 1.060 432 G CA 0.057 45.183 45.100 0.043 0.000 0.833 432 G HN 1.865 nan 8.290 nan 0.000 0.498 433 G N -1.074 107.661 108.800 -0.109 0.000 2.741 433 G HA2 0.090 4.051 3.960 0.001 0.000 0.222 433 G HA3 0.090 4.051 3.960 0.001 0.000 0.222 433 G C -1.846 173.016 174.900 -0.063 0.000 1.364 433 G CA -0.054 45.007 45.100 -0.065 0.000 0.866 433 G HN 0.955 nan 8.290 nan 0.000 0.555 434 P HA 0.346 nan 4.420 nan 0.000 0.261 434 P C 0.963 178.228 177.300 -0.057 0.000 1.203 434 P CA 2.020 65.077 63.100 -0.072 0.000 0.767 434 P CB 0.393 32.012 31.700 -0.135 0.000 0.785 435 G N 3.713 112.485 108.800 -0.047 0.000 2.187 435 G HA2 -0.224 3.736 3.960 0.001 0.000 0.261 435 G HA3 -0.224 3.736 3.960 0.001 0.000 0.261 435 G C 1.025 175.908 174.900 -0.030 0.000 1.000 435 G CA 0.614 45.693 45.100 -0.035 0.000 0.718 435 G HN 0.975 nan 8.290 nan 0.000 0.519 436 G N -0.767 108.015 108.800 -0.030 0.000 2.205 436 G HA2 -0.413 3.547 3.960 0.001 0.000 0.269 436 G HA3 -0.413 3.547 3.960 0.001 0.000 0.269 436 G C 1.098 175.991 174.900 -0.011 0.000 0.977 436 G CA 1.386 46.475 45.100 -0.018 0.000 0.652 436 G HN 1.003 nan 8.290 nan 0.000 0.539 437 R N -0.562 119.927 120.500 -0.018 0.000 2.357 437 R HA 0.083 4.423 4.340 0.001 0.000 0.202 437 R C 1.868 178.148 176.300 -0.033 0.000 1.047 437 R CA 0.544 56.627 56.100 -0.028 0.000 1.034 437 R CB -0.041 30.235 30.300 -0.040 0.000 0.875 437 R HN 0.204 nan 8.270 nan 0.000 0.473 438 R N -0.160 120.341 120.500 0.002 0.000 2.476 438 R HA 0.234 4.575 4.340 0.001 0.000 0.276 438 R C 0.064 176.355 176.300 -0.015 0.000 0.941 438 R CA -0.083 55.999 56.100 -0.030 0.000 1.088 438 R CB 0.608 31.002 30.300 0.157 0.000 1.216 438 R HN 0.016 nan 8.270 nan 0.000 0.533 439 A N 0.860 123.688 122.820 0.013 0.000 2.573 439 A HA 0.339 4.659 4.320 0.001 0.000 0.250 439 A C 1.303 178.882 177.584 -0.009 0.000 1.049 439 A CA 1.341 53.390 52.037 0.020 0.000 0.767 439 A CB -0.428 18.577 19.000 0.008 0.000 0.965 439 A HN 0.578 nan 8.150 nan 0.000 0.514 440 G N 1.720 110.524 108.800 0.007 0.000 2.217 440 G HA2 -0.214 3.747 3.960 0.001 0.000 0.246 440 G HA3 -0.214 3.747 3.960 0.001 0.000 0.246 440 G C 0.114 174.990 174.900 -0.040 0.000 0.990 440 G CA 0.359 45.452 45.100 -0.012 0.000 0.627 440 G HN 0.867 nan 8.290 nan 0.000 0.522 441 E N 1.354 121.493 120.200 -0.102 0.000 2.384 441 E HA 0.358 4.708 4.350 0.001 0.000 0.266 441 E C 0.786 177.358 176.600 -0.047 0.000 1.012 441 E CA 0.443 56.737 56.400 -0.177 0.000 0.901 441 E CB 1.035 30.412 29.700 -0.539 0.000 0.967 441 E HN 0.364 nan 8.360 nan 0.000 0.435 442 S N 1.987 117.674 115.700 -0.022 0.000 2.546 442 S HA 0.187 4.657 4.470 0.001 0.000 0.290 442 S C 1.042 175.701 174.600 0.097 0.000 1.290 442 S CA 0.565 58.775 58.200 0.015 0.000 1.069 442 S CB 0.183 63.375 63.200 -0.014 0.000 0.846 442 S HN 0.802 nan 8.310 nan 0.000 0.495 443 G N 3.920 112.736 108.800 0.026 0.000 2.143 443 G HA2 -0.209 3.751 3.960 0.001 0.000 0.248 443 G HA3 -0.209 3.751 3.960 0.001 0.000 0.248 443 G C -0.048 174.729 174.900 -0.205 0.000 0.991 443 G CA 0.654 45.702 45.100 -0.088 0.000 0.689 443 G HN 0.951 nan 8.290 nan 0.000 0.522 444 H N 0.192 119.141 119.070 -0.201 0.000 2.562 444 H HA 0.394 4.950 4.556 0.001 0.000 0.249 444 H C 1.161 176.457 175.328 -0.054 0.000 1.195 444 H CA 0.251 56.141 56.048 -0.264 0.000 0.938 444 H CB 0.101 29.807 29.762 -0.093 0.000 1.891 444 H HN 0.518 nan 8.280 nan 0.000 0.595 445 T N -2.900 111.666 114.554 0.020 0.000 2.828 445 T HA 0.092 4.443 4.350 0.001 0.000 0.290 445 T C 1.729 176.522 174.700 0.156 0.000 1.019 445 T CA -0.484 61.666 62.100 0.083 0.000 1.031 445 T CB 1.035 69.918 68.868 0.026 0.000 1.001 445 T HN 0.011 nan 8.240 nan 0.000 0.531 446 V N 1.835 121.845 119.914 0.160 0.000 2.490 446 V HA -0.119 4.001 4.120 0.001 0.000 0.250 446 V C 3.037 179.221 176.094 0.150 0.000 1.061 446 V CA 2.222 64.628 62.300 0.177 0.000 1.064 446 V CB -1.681 30.211 31.823 0.115 0.000 0.670 446 V HN 1.070 nan 8.190 nan 0.000 0.461 447 A N -0.107 122.766 122.820 0.089 0.000 1.858 447 A HA -0.247 4.073 4.320 0.001 0.000 0.216 447 A C 2.064 179.681 177.584 0.056 0.000 1.190 447 A CA 1.949 54.024 52.037 0.063 0.000 0.617 447 A CB -0.637 18.378 19.000 0.025 0.000 0.827 447 A HN 0.536 nan 8.150 nan 0.000 0.443 448 D N -1.241 119.154 120.400 -0.008 0.000 2.104 448 D HA -0.178 4.462 4.640 0.001 0.000 0.194 448 D C 1.696 177.996 176.300 0.000 0.000 0.994 448 D CA 1.539 55.478 54.000 -0.101 0.000 0.830 448 D CB -0.394 40.236 40.800 -0.284 0.000 0.959 448 D HN 0.558 nan 8.370 nan 0.000 0.452 449 Y N 0.891 121.217 120.300 0.044 0.000 2.352 449 Y HA -0.044 4.506 4.550 0.000 0.000 0.292 449 Y C 2.454 178.432 175.900 0.130 0.000 1.136 449 Y CA 0.432 58.590 58.100 0.096 0.000 1.227 449 Y CB -0.348 38.135 38.460 0.039 0.000 0.991 449 Y HN -0.035 nan 8.280 nan 0.000 0.545 450 L N -0.562 120.814 121.223 0.255 0.000 2.109 450 L HA -0.195 4.145 4.340 0.001 0.000 0.207 450 L C 2.164 179.148 176.870 0.191 0.000 1.086 450 L CA 1.257 56.213 54.840 0.194 0.000 0.760 450 L CB -0.335 41.816 42.059 0.152 0.000 0.910 450 L HN 0.119 nan 8.230 nan 0.000 0.437 451 K N -0.654 119.880 120.400 0.224 0.000 2.097 451 K HA -0.182 4.139 4.320 0.001 0.000 0.205 451 K C 2.036 178.832 176.600 0.327 0.000 1.050 451 K CA 1.264 57.733 56.287 0.304 0.000 0.938 451 K CB -0.205 32.468 32.500 0.289 0.000 0.718 451 K HN 0.090 nan 8.250 nan 0.000 0.442 452 F N 2.642 122.681 119.950 0.148 0.000 2.146 452 F HA -0.102 4.425 4.527 0.000 0.000 0.298 452 F C 2.208 177.877 175.800 -0.218 0.000 1.096 452 F CA 1.324 59.181 58.000 -0.238 0.000 1.275 452 F CB -0.061 38.889 39.000 -0.084 0.000 1.008 452 F HN -0.179 nan 8.300 nan 0.000 0.480 453 K N 0.091 120.429 120.400 -0.104 0.000 2.057 453 K HA -0.241 4.079 4.320 0.001 0.000 0.207 453 K C 1.928 178.415 176.600 -0.189 0.000 1.049 453 K CA 1.953 58.126 56.287 -0.191 0.000 0.931 453 K CB -0.496 32.006 32.500 0.003 0.000 0.714 453 K HN 0.313 nan 8.250 nan 0.000 0.440 454 D N 0.344 120.708 120.400 -0.060 0.000 2.097 454 D HA -0.195 4.445 4.640 0.001 0.000 0.195 454 D C 1.935 178.173 176.300 -0.104 0.000 0.989 454 D CA 0.934 54.933 54.000 -0.001 0.000 0.827 454 D CB -0.018 40.873 40.800 0.152 0.000 0.966 454 D HN 0.163 nan 8.370 nan 0.000 0.456 455 L N 0.283 121.301 121.223 -0.341 0.000 2.046 455 L HA -0.101 4.239 4.340 0.001 0.000 0.208 455 L C 1.992 178.598 176.870 -0.440 0.000 1.077 455 L CA 1.425 55.903 54.840 -0.604 0.000 0.747 455 L CB -0.530 40.889 42.059 -1.067 0.000 0.896 455 L HN 0.163 nan 8.230 nan 0.000 0.432 456 I N -0.592 119.644 120.570 -0.557 0.000 2.286 456 I HA -0.278 3.892 4.170 0.001 0.000 0.248 456 I C 2.518 178.443 176.117 -0.319 0.000 1.115 456 I CA 1.349 62.350 61.300 -0.500 0.000 1.392 456 I CB -1.153 36.446 38.000 -0.668 0.000 1.065 456 I HN 0.314 nan 8.210 nan 0.000 0.418 457 L N -0.035 121.041 121.223 -0.245 0.000 2.201 457 L HA -0.134 4.206 4.340 0.001 0.000 0.212 457 L C 2.584 179.401 176.870 -0.087 0.000 1.105 457 L CA 0.744 55.498 54.840 -0.145 0.000 0.775 457 L CB -0.448 41.558 42.059 -0.089 0.000 0.913 457 L HN 0.174 nan 8.230 nan 0.000 0.440 458 R N -0.378 120.074 120.500 -0.081 0.000 2.193 458 R HA 0.027 4.368 4.340 0.001 0.000 0.213 458 R C 1.936 178.236 176.300 -0.001 0.000 1.055 458 R CA 0.929 57.020 56.100 -0.014 0.000 0.995 458 R CB -0.200 30.109 30.300 0.014 0.000 0.893 458 R HN 0.440 nan 8.270 nan 0.000 0.459 459 M N -0.233 119.328 119.600 -0.065 0.000 2.501 459 M HA 0.084 4.564 4.480 0.001 0.000 0.261 459 M C 1.229 177.519 176.300 -0.017 0.000 1.129 459 M CA 0.810 56.091 55.300 -0.032 0.000 1.126 459 M CB 0.276 32.810 32.600 -0.109 0.000 1.359 459 M HN -0.085 nan 8.290 nan 0.000 0.471 460 L N 0.429 121.575 121.223 -0.129 0.000 2.783 460 L HA 0.141 4.481 4.340 0.001 0.000 0.236 460 L C 0.200 177.146 176.870 0.127 0.000 1.225 460 L CA -0.420 54.288 54.840 -0.219 0.000 1.026 460 L CB -0.498 41.276 42.059 -0.476 0.000 1.314 460 L HN 0.083 nan 8.230 nan 0.000 0.489 461 D N -0.287 120.217 120.400 0.173 0.000 2.401 461 D HA -0.113 4.527 4.640 0.001 0.000 0.254 461 D C 0.907 177.348 176.300 0.234 0.000 1.192 461 D CA 0.252 54.348 54.000 0.160 0.000 0.885 461 D CB 0.831 41.717 40.800 0.144 0.000 1.147 461 D HN 0.063 nan 8.370 nan 0.000 0.478 462 Y N 1.679 122.073 120.300 0.156 0.000 2.207 462 Y HA -0.161 4.389 4.550 0.000 0.000 0.287 462 Y C 1.302 177.175 175.900 -0.045 0.000 1.156 462 Y CA 0.995 59.102 58.100 0.012 0.000 1.182 462 Y CB -0.078 38.346 38.460 -0.060 0.000 0.979 462 Y HN 0.408 nan 8.280 nan 0.000 0.521 463 D N 0.968 121.476 120.400 0.180 0.000 2.339 463 D HA 0.046 4.686 4.640 0.001 0.000 0.241 463 D C -1.814 174.554 176.300 0.112 0.000 1.183 463 D CA -1.992 52.077 54.000 0.115 0.000 0.859 463 D CB 1.349 42.242 40.800 0.154 0.000 1.067 463 D HN 0.082 nan 8.370 nan 0.000 0.484 464 P HA -0.113 nan 4.420 nan 0.000 0.225 464 P C 0.925 178.284 177.300 0.098 0.000 1.148 464 P CA 0.627 63.781 63.100 0.089 0.000 0.779 464 P CB 0.648 32.385 31.700 0.062 0.000 0.780 465 K N 0.018 120.475 120.400 0.095 0.000 2.228 465 K HA -0.015 4.305 4.320 0.001 0.000 0.202 465 K C 1.770 178.428 176.600 0.096 0.000 1.051 465 K CA 1.549 57.890 56.287 0.090 0.000 0.960 465 K CB -0.821 31.729 32.500 0.082 0.000 0.743 465 K HN 0.242 nan 8.250 nan 0.000 0.458 466 T N -2.879 111.738 114.554 0.106 0.000 3.084 466 T HA 0.226 4.576 4.350 0.001 0.000 0.270 466 T C 0.434 175.202 174.700 0.112 0.000 1.008 466 T CA -0.602 61.558 62.100 0.100 0.000 0.900 466 T CB 0.058 68.979 68.868 0.089 0.000 1.084 466 T HN -0.068 nan 8.240 nan 0.000 0.538 467 R N 1.553 122.130 120.500 0.129 0.000 2.491 467 R HA 0.383 4.724 4.340 0.001 0.000 0.283 467 R C 0.256 176.643 176.300 0.145 0.000 1.072 467 R CA -0.602 55.584 56.100 0.142 0.000 1.048 467 R CB 0.207 30.610 30.300 0.172 0.000 0.983 467 R HN 0.508 nan 8.270 nan 0.000 0.450 468 I N 3.513 124.165 120.570 0.137 0.000 2.880 468 I HA -0.153 4.018 4.170 0.001 0.000 0.296 468 I C -0.134 176.098 176.117 0.190 0.000 1.220 468 I CA 0.848 62.250 61.300 0.170 0.000 1.435 468 I CB 0.474 38.561 38.000 0.145 0.000 1.339 468 I HN 0.680 nan 8.210 nan 0.000 0.583 469 Q N 7.404 127.358 119.800 0.258 0.000 2.215 469 Q HA 0.299 4.639 4.340 0.001 0.000 0.256 469 Q C -1.827 174.276 176.000 0.172 0.000 0.972 469 Q CA -1.613 54.314 55.803 0.207 0.000 0.889 469 Q CB 1.234 30.102 28.738 0.216 0.000 1.281 469 Q HN 0.471 nan 8.270 nan 0.000 0.456 470 P HA -0.293 nan 4.420 nan 0.000 0.216 470 P C 0.910 178.245 177.300 0.059 0.000 1.167 470 P CA 1.540 64.693 63.100 0.089 0.000 0.914 470 P CB -0.091 31.663 31.700 0.089 0.000 0.793 471 Y N -1.175 119.065 120.300 -0.101 0.000 2.102 471 Y HA -0.304 4.246 4.550 0.001 0.000 0.280 471 Y C 2.203 177.997 175.900 -0.177 0.000 1.178 471 Y CA 1.756 59.730 58.100 -0.211 0.000 1.146 471 Y CB -1.114 37.093 38.460 -0.422 0.000 0.968 471 Y HN -0.033 nan 8.280 nan 0.000 0.504 472 Y N -0.724 119.618 120.300 0.069 0.000 2.286 472 Y HA 0.016 4.566 4.550 0.001 0.000 0.293 472 Y C 2.626 178.564 175.900 0.064 0.000 1.124 472 Y CA 0.685 58.800 58.100 0.025 0.000 1.178 472 Y CB -1.299 37.244 38.460 0.137 0.000 1.010 472 Y HN 0.207 nan 8.280 nan 0.000 0.536 473 A N 0.188 123.144 122.820 0.226 0.000 1.940 473 A HA -0.163 4.157 4.320 0.001 0.000 0.219 473 A C 2.238 180.004 177.584 0.303 0.000 1.176 473 A CA 1.477 53.657 52.037 0.240 0.000 0.631 473 A CB -1.124 17.978 19.000 0.170 0.000 0.814 473 A HN 0.481 nan 8.150 nan 0.000 0.446 474 L N -1.128 120.156 121.223 0.102 0.000 2.191 474 L HA -0.178 4.163 4.340 0.001 0.000 0.212 474 L C 2.143 179.094 176.870 0.135 0.000 1.103 474 L CA 1.084 55.929 54.840 0.009 0.000 0.769 474 L CB -0.281 41.691 42.059 -0.145 0.000 0.908 474 L HN 0.494 nan 8.230 nan 0.000 0.438 475 Q N -1.379 118.481 119.800 0.100 0.000 2.228 475 Q HA 0.036 4.376 4.340 0.001 0.000 0.211 475 Q C 0.286 176.415 176.000 0.214 0.000 0.890 475 Q CA -0.201 55.667 55.803 0.108 0.000 0.953 475 Q CB 0.140 28.875 28.738 -0.004 0.000 1.053 475 Q HN 0.391 nan 8.270 nan 0.000 0.471 476 H N -0.290 118.921 119.070 0.235 0.000 2.597 476 H HA 0.051 4.607 4.556 0.001 0.000 0.370 476 H C 0.951 176.348 175.328 0.115 0.000 1.281 476 H CA 0.664 56.804 56.048 0.153 0.000 1.422 476 H CB 1.320 31.152 29.762 0.116 0.000 1.524 476 H HN 0.176 nan 8.280 nan 0.000 0.607 477 S N 2.288 117.939 115.700 -0.082 0.000 2.593 477 S HA -0.091 4.380 4.470 0.001 0.000 0.217 477 S C 1.453 176.097 174.600 0.073 0.000 0.966 477 S CA -0.197 57.989 58.200 -0.023 0.000 0.914 477 S CB -0.283 62.839 63.200 -0.131 0.000 0.776 477 S HN 0.592 nan 8.310 nan 0.000 0.523 478 F N 1.229 121.191 119.950 0.021 0.000 2.743 478 F HA 0.385 4.912 4.527 0.001 0.000 0.297 478 F C 0.486 176.014 175.800 -0.453 0.000 1.131 478 F CA -0.017 57.832 58.000 -0.253 0.000 1.426 478 F CB 0.193 38.933 39.000 -0.433 0.000 1.116 478 F HN 0.164 nan 8.300 nan 0.000 0.583 479 F N 0.985 121.033 119.950 0.164 0.000 2.639 479 F HA 0.318 4.846 4.527 0.001 0.000 0.302 479 F C 0.034 175.818 175.800 -0.026 0.000 1.097 479 F CA -0.424 57.596 58.000 0.033 0.000 1.294 479 F CB -0.299 38.773 39.000 0.119 0.000 1.027 479 F HN -0.292 nan 8.300 nan 0.000 0.550 480 K N 2.818 123.246 120.400 0.047 0.000 2.347 480 K HA 0.202 4.522 4.320 0.001 0.000 0.262 480 K C 0.270 176.838 176.600 -0.053 0.000 1.052 480 K CA -0.780 55.516 56.287 0.015 0.000 0.946 480 K CB 1.287 33.798 32.500 0.018 0.000 1.220 480 K HN -0.076 nan 8.250 nan 0.000 0.450 481 K N 0.000 120.369 120.400 -0.052 0.000 2.780 481 K HA 0.000 4.320 4.320 0.001 0.000 0.191 481 K CA 0.000 56.242 56.287 -0.076 0.000 0.838 481 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 481 K HN 0.000 nan 8.250 nan 0.000 0.543