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 2wo6_1_A 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 REYKPPGTRK 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 0.000 176.303 176.300 0.005 0.000 0.893 133 R CA 0.000 56.105 56.100 0.008 0.000 0.921 133 R CB 0.000 30.308 30.300 0.012 0.000 0.687 134 K N -0.453 119.952 120.400 0.007 0.000 2.579 134 K HA 0.814 5.134 4.320 0.001 0.000 0.284 134 K C -0.478 176.124 176.600 0.002 0.000 0.990 134 K CA 0.198 56.485 56.287 -0.001 0.000 0.880 134 K CB 1.170 33.667 32.500 -0.005 0.000 1.488 134 K HN 0.873 nan 8.250 nan 0.000 0.425 135 V N 2.161 122.076 119.914 0.001 0.000 2.872 135 V HA 0.239 4.359 4.120 0.001 0.000 0.307 135 V C 0.061 176.198 176.094 0.072 0.000 1.072 135 V CA 1.223 63.514 62.300 -0.016 0.000 1.148 135 V CB -0.486 31.330 31.823 -0.013 0.000 0.954 135 V HN 1.026 nan 8.190 nan 0.000 0.490 136 Y N 4.235 124.542 120.300 0.011 0.000 3.168 136 Y HA -0.238 4.312 4.550 0.001 0.000 0.207 136 Y C 1.082 177.009 175.900 0.044 0.000 1.280 136 Y CA 0.785 58.899 58.100 0.023 0.000 1.235 136 Y CB -1.509 36.946 38.460 -0.009 0.000 1.370 136 Y HN 1.007 nan 8.280 nan 0.000 0.537 137 N N 1.152 119.937 118.700 0.141 0.000 2.727 137 N HA -0.209 4.531 4.740 0.001 0.000 0.251 137 N C -0.466 175.135 175.510 0.151 0.000 1.040 137 N CA 1.549 54.697 53.050 0.163 0.000 0.712 137 N CB -0.761 37.872 38.487 0.243 0.000 0.912 137 N HN 0.581 nan 8.380 nan 0.000 0.545 138 D N -1.211 119.217 120.400 0.046 0.000 2.837 138 D HA -0.187 4.453 4.640 0.001 0.000 0.230 138 D C 1.143 177.284 176.300 -0.266 0.000 1.152 138 D CA 2.062 56.014 54.000 -0.080 0.000 0.736 138 D CB -1.461 39.304 40.800 -0.058 0.000 1.084 138 D HN 1.208 nan 8.370 nan 0.000 0.429 139 G N -1.208 107.524 108.800 -0.114 0.000 2.148 139 G HA2 -0.425 3.535 3.960 0.001 0.000 0.254 139 G HA3 -0.425 3.535 3.960 0.001 0.000 0.254 139 G C 0.670 175.428 174.900 -0.237 0.000 0.981 139 G CA 0.592 45.592 45.100 -0.166 0.000 0.670 139 G HN 0.451 nan 8.290 nan 0.000 0.528 140 Y N 0.913 121.232 120.300 0.031 0.000 2.490 140 Y HA 0.255 4.805 4.550 0.001 0.000 0.285 140 Y C 1.274 177.122 175.900 -0.085 0.000 1.117 140 Y CA 0.434 58.503 58.100 -0.053 0.000 1.262 140 Y CB 0.322 38.825 38.460 0.071 0.000 1.043 140 Y HN 0.215 nan 8.280 nan 0.000 0.553 141 D N -0.050 120.465 120.400 0.191 0.000 2.228 141 D HA 0.175 4.816 4.640 0.001 0.000 0.247 141 D C -0.361 175.966 176.300 0.045 0.000 0.995 141 D CA -0.497 53.620 54.000 0.195 0.000 0.903 141 D CB 1.331 42.336 40.800 0.342 0.000 1.205 141 D HN 0.089 nan 8.370 nan 0.000 0.459 142 D N -0.845 119.557 120.400 0.003 0.000 2.511 142 D HA 0.109 4.749 4.640 0.001 0.000 0.276 142 D C 0.299 176.521 176.300 -0.129 0.000 1.220 142 D CA -0.324 53.603 54.000 -0.123 0.000 1.077 142 D CB 0.362 41.111 40.800 -0.086 0.000 1.126 142 D HN -0.023 nan 8.370 nan 0.000 0.583 143 D N -1.519 118.771 120.400 -0.183 0.000 2.350 143 D HA -0.051 4.589 4.640 0.001 0.000 0.216 143 D C 0.238 176.408 176.300 -0.217 0.000 0.968 143 D CA 0.621 54.544 54.000 -0.129 0.000 0.894 143 D CB -0.193 40.538 40.800 -0.114 0.000 0.909 143 D HN 0.265 nan 8.370 nan 0.000 0.520 144 N N 0.016 118.612 118.700 -0.173 0.000 2.273 144 N HA 0.011 4.752 4.740 0.001 0.000 0.231 144 N C -0.271 175.210 175.510 -0.047 0.000 1.134 144 N CA -0.184 52.767 53.050 -0.165 0.000 0.856 144 N CB 0.186 38.646 38.487 -0.045 0.000 1.068 144 N HN 0.130 nan 8.380 nan 0.000 0.510 145 Y N -1.489 118.888 120.300 0.128 0.000 4.851 145 Y HA -0.279 4.272 4.550 0.001 0.000 0.235 145 Y C -0.066 175.957 175.900 0.205 0.000 0.998 145 Y CA 0.115 58.309 58.100 0.157 0.000 1.980 145 Y CB -2.229 36.312 38.460 0.135 0.000 1.561 145 Y HN 0.105 nan 8.280 nan 0.000 0.585 146 D N -0.052 120.495 120.400 0.245 0.000 2.302 146 D HA 0.139 4.779 4.640 0.001 0.000 0.248 146 D C 0.032 176.478 176.300 0.242 0.000 1.094 146 D CA -0.445 53.690 54.000 0.225 0.000 0.897 146 D CB 0.448 41.307 40.800 0.098 0.000 1.200 146 D HN 0.181 nan 8.370 nan 0.000 0.429 147 Y N 2.048 122.316 120.300 -0.053 0.000 2.544 147 Y HA 0.095 4.646 4.550 0.001 0.000 0.330 147 Y C 0.439 176.364 175.900 0.043 0.000 1.136 147 Y CA 0.031 58.050 58.100 -0.135 0.000 1.417 147 Y CB 0.155 38.296 38.460 -0.531 0.000 1.229 147 Y HN 0.261 nan 8.280 nan 0.000 0.532 148 I N 7.880 128.196 120.570 -0.422 0.000 2.471 148 I HA 0.011 4.181 4.170 0.001 0.000 0.294 148 I C -0.404 175.577 176.117 -0.227 0.000 1.123 148 I CA -0.199 60.955 61.300 -0.243 0.000 1.336 148 I CB -0.143 37.749 38.000 -0.179 0.000 1.430 148 I HN 0.315 nan 8.210 nan 0.000 0.533 149 V N 7.766 127.726 119.914 0.077 0.000 2.521 149 V HA 0.079 4.199 4.120 0.001 0.000 0.286 149 V C 0.414 176.616 176.094 0.180 0.000 1.034 149 V CA -0.083 62.375 62.300 0.264 0.000 1.045 149 V CB 0.519 32.492 31.823 0.250 0.000 0.974 149 V HN 0.621 nan 8.190 nan 0.000 0.480 150 K N 3.887 124.438 120.400 0.250 0.000 2.413 150 K HA 0.404 4.724 4.320 0.001 0.000 0.257 150 K C -0.576 176.126 176.600 0.170 0.000 0.946 150 K CA -0.816 55.581 56.287 0.183 0.000 0.823 150 K CB 1.199 33.816 32.500 0.195 0.000 1.109 150 K HN 0.566 nan 8.250 nan 0.000 0.427 151 N N 0.953 119.722 118.700 0.115 0.000 2.412 151 N HA 0.041 4.782 4.740 0.001 0.000 0.254 151 N C 1.121 176.687 175.510 0.094 0.000 1.232 151 N CA 1.349 54.454 53.050 0.091 0.000 0.880 151 N CB 0.796 39.324 38.487 0.068 0.000 1.076 151 N HN 0.894 nan 8.380 nan 0.000 0.458 152 G N 0.372 109.219 108.800 0.080 0.000 2.179 152 G HA2 -0.309 3.651 3.960 0.001 0.000 0.260 152 G HA3 -0.309 3.651 3.960 0.001 0.000 0.260 152 G C 0.138 175.089 174.900 0.086 0.000 0.977 152 G CA 0.288 45.433 45.100 0.074 0.000 0.641 152 G HN 0.676 nan 8.290 nan 0.000 0.533 153 E N 0.500 120.770 120.200 0.115 0.000 2.373 153 E HA 0.445 4.795 4.350 0.001 0.000 0.267 153 E C 0.233 176.897 176.600 0.106 0.000 1.032 153 E CA -0.257 56.261 56.400 0.198 0.000 0.889 153 E CB 0.346 30.280 29.700 0.391 0.000 0.984 153 E HN 0.297 nan 8.360 nan 0.000 0.425 154 K N 4.366 124.883 120.400 0.196 0.000 2.274 154 K HA 0.237 4.557 4.320 0.001 0.000 0.262 154 K C -1.622 175.179 176.600 0.334 0.000 0.961 154 K CA -0.744 55.623 56.287 0.135 0.000 0.833 154 K CB 0.684 33.238 32.500 0.090 0.000 1.102 154 K HN 0.358 nan 8.250 nan 0.000 0.436 155 W N 6.169 127.419 121.300 -0.083 0.000 2.329 155 W HA 0.337 4.997 4.660 0.001 0.000 0.312 155 W C -0.302 176.109 176.519 -0.179 0.000 1.054 155 W CA -1.225 55.965 57.345 -0.260 0.000 1.245 155 W CB 0.233 29.269 29.460 -0.707 0.000 1.255 155 W HN 0.700 nan 8.180 nan 0.000 0.436 156 M N 2.189 121.861 119.600 0.121 0.000 2.503 156 M HA -0.286 4.195 4.480 0.001 0.000 0.208 156 M C -0.207 176.059 176.300 -0.056 0.000 0.434 156 M CA 0.829 56.136 55.300 0.011 0.000 0.551 156 M CB -1.825 30.713 32.600 -0.103 0.000 2.025 156 M HN 0.535 nan 8.290 nan 0.000 0.827 157 D N -0.590 119.800 120.400 -0.016 0.000 2.713 157 D HA -0.220 4.421 4.640 0.001 0.000 0.231 157 D C 0.917 177.126 176.300 -0.151 0.000 1.173 157 D CA 1.704 55.669 54.000 -0.058 0.000 0.628 157 D CB -0.317 40.454 40.800 -0.049 0.000 1.033 157 D HN 0.801 nan 8.370 nan 0.000 0.419 158 R N -1.291 119.076 120.500 -0.221 0.000 3.969 158 R HA 0.101 4.442 4.340 0.001 0.000 0.120 158 R C -0.524 175.448 176.300 -0.548 0.000 0.681 158 R CA -0.171 55.652 56.100 -0.462 0.000 1.259 158 R CB 0.590 30.467 30.300 -0.705 0.000 1.619 158 R HN 0.102 nan 8.270 nan 0.000 0.452 159 Y N 2.379 122.576 120.300 -0.171 0.000 2.328 159 Y HA 0.383 4.933 4.550 0.001 0.000 0.337 159 Y C -0.715 175.033 175.900 -0.254 0.000 1.008 159 Y CA -0.618 57.345 58.100 -0.229 0.000 1.129 159 Y CB 1.640 39.936 38.460 -0.274 0.000 1.185 159 Y HN 0.020 nan 8.280 nan 0.000 0.476 160 E N 4.143 124.310 120.200 -0.056 0.000 2.081 160 E HA 0.291 4.641 4.350 0.001 0.000 0.276 160 E C -0.712 175.845 176.600 -0.073 0.000 0.950 160 E CA -0.682 55.682 56.400 -0.059 0.000 0.776 160 E CB 1.005 30.708 29.700 0.005 0.000 1.094 160 E HN 0.403 nan 8.360 nan 0.000 0.402 161 I N 2.953 123.406 120.570 -0.196 0.000 2.533 161 I HA -0.054 4.117 4.170 0.001 0.000 0.284 161 I C 1.074 177.209 176.117 0.030 0.000 1.109 161 I CA 0.519 61.716 61.300 -0.172 0.000 1.412 161 I CB 0.583 38.417 38.000 -0.277 0.000 1.396 161 I HN 0.676 nan 8.210 nan 0.000 0.543 162 D N 4.041 124.510 120.400 0.116 0.000 2.269 162 D HA 0.021 4.661 4.640 0.001 0.000 0.220 162 D C 0.046 176.386 176.300 0.068 0.000 0.962 162 D CA 0.705 54.792 54.000 0.145 0.000 0.884 162 D CB 0.644 41.574 40.800 0.217 0.000 1.023 162 D HN 0.683 nan 8.370 nan 0.000 0.484 163 S N -1.080 114.649 115.700 0.049 0.000 2.622 163 S HA 0.240 4.710 4.470 0.001 0.000 0.275 163 S C -1.428 173.197 174.600 0.042 0.000 1.112 163 S CA -1.080 57.143 58.200 0.039 0.000 0.837 163 S CB 0.610 63.819 63.200 0.015 0.000 1.082 163 S HN 0.202 nan 8.310 nan 0.000 0.456 164 L N 2.372 123.627 121.223 0.053 0.000 2.410 164 L HA 0.522 4.862 4.340 0.001 0.000 0.273 164 L C 0.856 177.749 176.870 0.039 0.000 1.144 164 L CA 0.060 54.935 54.840 0.058 0.000 0.863 164 L CB 0.169 42.268 42.059 0.066 0.000 1.140 164 L HN 0.805 nan 8.230 nan 0.000 0.463 165 I N 1.373 121.967 120.570 0.039 0.000 4.139 165 I HA 0.594 4.765 4.170 0.001 0.000 0.335 165 I C 0.594 176.733 176.117 0.038 0.000 1.327 165 I CA 0.073 61.392 61.300 0.031 0.000 1.112 165 I CB 0.283 38.297 38.000 0.023 0.000 1.058 165 I HN 0.623 nan 8.210 nan 0.000 0.396 166 G N 1.509 110.336 108.800 0.045 0.000 2.716 166 G HA2 0.379 4.339 3.960 0.001 0.000 0.299 166 G HA3 0.379 4.339 3.960 0.001 0.000 0.299 166 G C -1.819 173.110 174.900 0.049 0.000 1.450 166 G CA -0.676 44.450 45.100 0.044 0.000 0.968 166 G HN 0.010 nan 8.290 nan 0.000 0.566 167 K N 0.222 120.648 120.400 0.043 0.000 2.221 167 K HA 0.767 5.087 4.320 0.001 0.000 0.258 167 K C -0.034 176.591 176.600 0.041 0.000 0.944 167 K CA -0.623 55.689 56.287 0.042 0.000 0.823 167 K CB 2.453 34.974 32.500 0.034 0.000 1.113 167 K HN 0.757 nan 8.250 nan 0.000 0.431 168 G N -0.461 108.367 108.800 0.047 0.000 2.725 168 G HA2 0.176 4.137 3.960 0.001 0.000 0.288 168 G HA3 0.176 4.137 3.960 0.001 0.000 0.288 168 G C 0.511 175.454 174.900 0.071 0.000 1.399 168 G CA -0.638 44.502 45.100 0.067 0.000 0.859 168 G HN 0.527 nan 8.290 nan 0.000 0.479 169 S N -0.839 114.943 115.700 0.136 0.000 2.419 169 S HA -0.050 4.420 4.470 0.001 0.000 0.233 169 S C 1.541 176.138 174.600 -0.005 0.000 1.016 169 S CA 1.190 59.469 58.200 0.132 0.000 0.974 169 S CB -0.307 63.050 63.200 0.262 0.000 0.786 169 S HN 0.387 nan 8.310 nan 0.000 0.492 170 F N 1.894 121.794 119.950 -0.083 0.000 2.749 170 F HA 0.466 4.993 4.527 0.001 0.000 0.300 170 F C 1.663 177.346 175.800 -0.196 0.000 1.103 170 F CA 0.198 58.126 58.000 -0.121 0.000 1.342 170 F CB 0.740 39.807 39.000 0.112 0.000 1.098 170 F HN 0.553 nan 8.300 nan 0.000 0.586 171 G N -0.344 108.458 108.800 0.003 0.000 2.441 171 G HA2 0.249 4.210 3.960 0.001 0.000 0.222 171 G HA3 0.249 4.210 3.960 0.001 0.000 0.222 171 G C -1.621 173.316 174.900 0.062 0.000 1.254 171 G CA -0.893 44.223 45.100 0.027 0.000 0.959 171 G HN -0.009 nan 8.290 nan 0.000 0.474 172 Q N -1.289 118.563 119.800 0.088 0.000 2.456 172 Q HA 0.655 4.996 4.340 0.001 0.000 0.284 172 Q C -1.381 174.679 176.000 0.099 0.000 1.061 172 Q CA -0.925 54.931 55.803 0.088 0.000 0.799 172 Q CB 3.358 32.156 28.738 0.100 0.000 1.445 172 Q HN 0.478 nan 8.270 nan 0.000 0.411 173 V N 1.626 121.592 119.914 0.086 0.000 2.448 173 V HA 0.577 4.698 4.120 0.001 0.000 0.295 173 V C -0.424 175.715 176.094 0.075 0.000 1.025 173 V CA -0.737 61.614 62.300 0.086 0.000 0.859 173 V CB 1.544 33.410 31.823 0.071 0.000 0.988 173 V HN 0.603 nan 8.190 nan 0.000 0.431 174 V N 2.072 122.026 119.914 0.067 0.000 2.715 174 V HA 0.661 4.782 4.120 0.001 0.000 0.310 174 V C -0.353 175.764 176.094 0.039 0.000 1.054 174 V CA -1.079 61.246 62.300 0.041 0.000 0.928 174 V CB 1.733 33.562 31.823 0.009 0.000 1.007 174 V HN 0.842 nan 8.190 nan 0.000 0.437 175 K N 2.996 123.425 120.400 0.050 0.000 2.312 175 K HA 0.739 5.060 4.320 0.001 0.000 0.287 175 K C -0.258 176.456 176.600 0.191 0.000 1.062 175 K CA 0.184 56.536 56.287 0.108 0.000 0.934 175 K CB 0.873 33.388 32.500 0.027 0.000 1.027 175 K HN 1.218 nan 8.250 nan 0.000 0.478 176 A N 4.078 127.066 122.820 0.280 0.000 2.454 176 A HA 0.370 4.690 4.320 0.001 0.000 0.302 176 A C -2.014 175.763 177.584 0.321 0.000 1.079 176 A CA -0.699 51.474 52.037 0.227 0.000 0.731 176 A CB 0.830 19.801 19.000 -0.048 0.000 1.299 176 A HN 0.747 nan 8.150 nan 0.000 0.413 177 Y N 1.374 121.581 120.300 -0.155 0.000 2.328 177 Y HA 0.450 5.000 4.550 0.001 0.000 0.337 177 Y C -0.293 175.438 175.900 -0.280 0.000 1.008 177 Y CA -0.568 57.167 58.100 -0.608 0.000 1.129 177 Y CB 1.197 38.992 38.460 -1.108 0.000 1.185 177 Y HN 0.678 nan 8.280 nan 0.000 0.476 178 D N 5.481 125.443 120.400 -0.730 0.000 2.380 178 D HA 0.173 4.813 4.640 0.001 0.000 0.230 178 D C 0.779 176.626 176.300 -0.754 0.000 1.154 178 D CA -0.122 53.545 54.000 -0.555 0.000 0.859 178 D CB 0.804 41.422 40.800 -0.303 0.000 1.045 178 D HN 0.588 nan 8.370 nan 0.000 0.495 179 R N 2.795 122.994 120.500 -0.502 0.000 2.148 179 R HA -0.042 4.299 4.340 0.001 0.000 0.227 179 R C 1.607 177.740 176.300 -0.278 0.000 1.103 179 R CA 0.531 56.444 56.100 -0.312 0.000 0.983 179 R CB -0.308 29.892 30.300 -0.166 0.000 0.874 179 R HN 0.385 nan 8.270 nan 0.000 0.451 180 V N 1.192 120.918 119.914 -0.313 0.000 2.283 180 V HA -0.159 3.962 4.120 0.001 0.000 0.243 180 V C 2.005 177.978 176.094 -0.202 0.000 1.039 180 V CA 1.618 63.780 62.300 -0.231 0.000 1.016 180 V CB -0.239 31.443 31.823 -0.235 0.000 0.650 180 V HN 0.216 nan 8.190 nan 0.000 0.449 181 E N -0.492 119.565 120.200 -0.237 0.000 2.435 181 E HA -0.003 4.348 4.350 0.001 0.000 0.195 181 E C 0.404 176.871 176.600 -0.222 0.000 1.029 181 E CA -0.015 56.274 56.400 -0.186 0.000 0.865 181 E CB -0.036 29.577 29.700 -0.145 0.000 0.833 181 E HN 0.681 nan 8.360 nan 0.000 0.510 182 Q N 0.686 120.271 119.800 -0.357 0.000 2.453 182 Q HA -0.215 4.125 4.340 0.001 0.000 0.330 182 Q C -0.404 175.374 176.000 -0.369 0.000 1.417 182 Q CA 0.979 56.560 55.803 -0.369 0.000 0.902 182 Q CB -1.871 26.819 28.738 -0.080 0.000 1.154 182 Q HN 0.510 nan 8.270 nan 0.000 0.395 183 E N -1.465 118.330 120.200 -0.675 0.000 2.412 183 E HA 0.532 4.882 4.350 0.001 0.000 0.279 183 E C -1.146 175.179 176.600 -0.457 0.000 0.984 183 E CA -1.135 55.064 56.400 -0.335 0.000 0.788 183 E CB 0.779 30.418 29.700 -0.101 0.000 1.277 183 E HN 0.169 nan 8.360 nan 0.000 0.455 184 W N 1.573 122.922 121.300 0.082 0.000 2.218 184 W HA 0.424 5.084 4.660 0.001 0.000 0.326 184 W C 0.034 176.587 176.519 0.056 0.000 1.276 184 W CA -0.137 57.281 57.345 0.123 0.000 1.210 184 W CB 1.388 30.938 29.460 0.151 0.000 1.143 184 W HN 0.465 nan 8.180 nan 0.000 0.563 185 V N 0.007 120.106 119.914 0.308 0.000 3.078 185 V HA 0.924 5.045 4.120 0.001 0.000 0.311 185 V C -0.630 175.581 176.094 0.195 0.000 1.138 185 V CA -1.798 60.624 62.300 0.203 0.000 1.007 185 V CB 1.280 33.178 31.823 0.126 0.000 1.045 185 V HN 0.674 nan 8.190 nan 0.000 0.432 186 A N 3.358 126.281 122.820 0.171 0.000 2.276 186 A HA 0.880 5.200 4.320 0.001 0.000 0.316 186 A C -0.479 177.191 177.584 0.143 0.000 1.229 186 A CA -0.616 51.512 52.037 0.153 0.000 0.851 186 A CB 0.308 19.406 19.000 0.164 0.000 1.165 186 A HN 0.883 nan 8.150 nan 0.000 0.513 187 I N 2.462 123.072 120.570 0.067 0.000 2.362 187 I HA 0.287 4.457 4.170 0.001 0.000 0.289 187 I C 0.279 176.453 176.117 0.095 0.000 0.994 187 I CA -0.486 60.826 61.300 0.020 0.000 1.158 187 I CB 1.749 39.687 38.000 -0.103 0.000 1.315 187 I HN 0.634 nan 8.210 nan 0.000 0.451 188 K N 7.742 128.237 120.400 0.158 0.000 2.285 188 K HA 0.475 4.795 4.320 0.001 0.000 0.286 188 K C -0.784 175.876 176.600 0.099 0.000 1.072 188 K CA -0.440 55.952 56.287 0.174 0.000 0.913 188 K CB 0.621 33.306 32.500 0.308 0.000 1.067 188 K HN 0.562 nan 8.250 nan 0.000 0.479 189 I N 6.327 126.961 120.570 0.105 0.000 2.306 189 I HA 0.172 4.343 4.170 0.001 0.000 0.288 189 I C 0.239 176.431 176.117 0.126 0.000 1.036 189 I CA -0.831 60.520 61.300 0.084 0.000 1.221 189 I CB 0.785 38.819 38.000 0.058 0.000 1.385 189 I HN 0.363 nan 8.210 nan 0.000 0.472 190 I N 5.985 126.650 120.570 0.159 0.000 2.618 190 I HA 0.048 4.218 4.170 0.001 0.000 0.284 190 I C 0.952 177.239 176.117 0.284 0.000 1.146 190 I CA -0.193 61.227 61.300 0.201 0.000 1.425 190 I CB -0.067 38.051 38.000 0.197 0.000 1.383 190 I HN 0.578 nan 8.210 nan 0.000 0.562 191 K N 4.047 124.539 120.400 0.152 0.000 2.569 191 K HA -0.187 4.133 4.320 0.001 0.000 0.280 191 K C 0.665 177.388 176.600 0.205 0.000 0.984 191 K CA 0.310 56.685 56.287 0.146 0.000 1.064 191 K CB 0.110 32.408 32.500 -0.337 0.000 0.866 191 K HN 0.395 nan 8.250 nan 0.000 0.492 192 N N 3.630 122.409 118.700 0.132 0.000 3.103 192 N HA -0.001 4.739 4.740 0.001 0.000 0.305 192 N C -1.216 174.283 175.510 -0.018 0.000 1.232 192 N CA 0.348 53.330 53.050 -0.113 0.000 1.190 192 N CB -0.053 38.194 38.487 -0.401 0.000 1.461 192 N HN 0.409 nan 8.380 nan 0.000 0.538 193 K N 0.959 121.372 120.400 0.021 0.000 2.542 193 K HA 0.156 4.476 4.320 0.001 0.000 0.259 193 K C 0.559 177.106 176.600 -0.088 0.000 0.932 193 K CA -0.697 55.514 56.287 -0.126 0.000 0.820 193 K CB 1.431 33.725 32.500 -0.344 0.000 1.345 193 K HN 0.005 nan 8.250 nan 0.000 0.432 194 K N 1.805 122.113 120.400 -0.155 0.000 2.074 194 K HA -0.189 4.131 4.320 0.001 0.000 0.209 194 K C 1.576 178.076 176.600 -0.166 0.000 1.048 194 K CA 2.054 58.268 56.287 -0.122 0.000 0.926 194 K CB -0.138 32.295 32.500 -0.111 0.000 0.713 194 K HN 0.675 nan 8.250 nan 0.000 0.444 195 A N 0.584 123.204 122.820 -0.333 0.000 1.917 195 A HA -0.181 4.139 4.320 0.001 0.000 0.219 195 A C 1.904 179.239 177.584 -0.414 0.000 1.182 195 A CA 1.678 53.447 52.037 -0.446 0.000 0.633 195 A CB -0.802 17.772 19.000 -0.709 0.000 0.819 195 A HN 0.340 nan 8.150 nan 0.000 0.448 196 F N -0.883 118.970 119.950 -0.162 0.000 2.163 196 F HA -0.018 4.510 4.527 0.001 0.000 0.297 196 F C 2.005 177.851 175.800 0.077 0.000 1.094 196 F CA 0.960 58.895 58.000 -0.108 0.000 1.290 196 F CB -0.889 38.005 39.000 -0.177 0.000 1.017 196 F HN 0.235 nan 8.300 nan 0.000 0.483 197 L N 0.814 122.144 121.223 0.177 0.000 2.042 197 L HA -0.248 4.092 4.340 0.001 0.000 0.210 197 L C 1.824 178.751 176.870 0.095 0.000 1.076 197 L CA 1.951 56.863 54.840 0.120 0.000 0.749 197 L CB -1.155 40.935 42.059 0.052 0.000 0.893 197 L HN 0.149 nan 8.230 nan 0.000 0.432 198 N N -1.297 117.439 118.700 0.060 0.000 2.104 198 N HA -0.219 4.521 4.740 0.001 0.000 0.190 198 N C 1.632 177.196 175.510 0.091 0.000 1.024 198 N CA 1.312 54.392 53.050 0.051 0.000 0.853 198 N CB -0.076 38.421 38.487 0.016 0.000 1.008 198 N HN 0.473 nan 8.380 nan 0.000 0.424 199 Q N 0.330 120.233 119.800 0.172 0.000 2.230 199 Q HA 0.050 4.390 4.340 0.001 0.000 0.202 199 Q C 1.988 178.063 176.000 0.125 0.000 0.963 199 Q CA 0.638 56.542 55.803 0.169 0.000 0.866 199 Q CB -0.150 28.759 28.738 0.285 0.000 0.931 199 Q HN 0.391 nan 8.270 nan 0.000 0.452 200 A N 0.869 123.789 122.820 0.166 0.000 1.968 200 A HA -0.181 4.139 4.320 0.001 0.000 0.217 200 A C 2.068 179.675 177.584 0.038 0.000 1.169 200 A CA 1.084 53.190 52.037 0.116 0.000 0.638 200 A CB -0.305 18.781 19.000 0.143 0.000 0.812 200 A HN 0.337 nan 8.150 nan 0.000 0.446 201 Q N -0.492 119.324 119.800 0.026 0.000 2.124 201 Q HA -0.082 4.258 4.340 0.001 0.000 0.202 201 Q C 1.937 177.929 176.000 -0.015 0.000 0.977 201 Q CA 1.427 57.217 55.803 -0.023 0.000 0.850 201 Q CB -0.303 28.430 28.738 -0.010 0.000 0.901 201 Q HN 0.737 nan 8.270 nan 0.000 0.429 202 I N 0.671 121.253 120.570 0.019 0.000 2.226 202 I HA -0.280 3.890 4.170 0.001 0.000 0.245 202 I C 2.463 178.599 176.117 0.032 0.000 1.100 202 I CA 1.187 62.503 61.300 0.026 0.000 1.374 202 I CB -0.233 37.790 38.000 0.038 0.000 1.057 202 I HN 0.292 nan 8.210 nan 0.000 0.413 203 E N 0.798 121.026 120.200 0.046 0.000 2.077 203 E HA -0.199 4.151 4.350 0.001 0.000 0.193 203 E C 2.299 178.925 176.600 0.043 0.000 0.989 203 E CA 1.482 57.934 56.400 0.087 0.000 0.800 203 E CB 0.161 29.940 29.700 0.131 0.000 0.746 203 E HN 0.274 nan 8.360 nan 0.000 0.452 204 V N 1.195 121.094 119.914 -0.025 0.000 2.295 204 V HA -0.264 3.857 4.120 0.001 0.000 0.246 204 V C 2.624 178.681 176.094 -0.062 0.000 1.049 204 V CA 2.208 64.447 62.300 -0.102 0.000 1.024 204 V CB -0.651 30.993 31.823 -0.299 0.000 0.648 204 V HN 0.302 nan 8.190 nan 0.000 0.447 205 R N -0.175 120.300 120.500 -0.042 0.000 2.081 205 R HA -0.127 4.213 4.340 0.001 0.000 0.235 205 R C 2.261 178.559 176.300 -0.002 0.000 1.131 205 R CA 1.609 57.701 56.100 -0.014 0.000 0.960 205 R CB -0.247 30.051 30.300 -0.004 0.000 0.856 205 R HN 0.458 nan 8.270 nan 0.000 0.436 206 L N 0.486 121.707 121.223 -0.004 0.000 2.109 206 L HA -0.144 4.196 4.340 0.001 0.000 0.207 206 L C 2.423 179.250 176.870 -0.071 0.000 1.086 206 L CA 0.905 55.729 54.840 -0.027 0.000 0.760 206 L CB -0.329 41.726 42.059 -0.008 0.000 0.910 206 L HN 0.253 nan 8.230 nan 0.000 0.437 207 L N -0.427 120.758 121.223 -0.064 0.000 2.046 207 L HA -0.199 4.141 4.340 0.001 0.000 0.208 207 L C 2.484 179.366 176.870 0.019 0.000 1.077 207 L CA 1.343 56.155 54.840 -0.048 0.000 0.747 207 L CB -0.454 41.610 42.059 0.008 0.000 0.896 207 L HN 0.268 nan 8.230 nan 0.000 0.432 208 E N -0.226 119.988 120.200 0.024 0.000 2.204 208 E HA -0.224 4.127 4.350 0.001 0.000 0.194 208 E C 2.097 178.739 176.600 0.071 0.000 0.989 208 E CA 0.727 57.159 56.400 0.054 0.000 0.824 208 E CB -0.025 29.708 29.700 0.054 0.000 0.756 208 E HN 0.258 nan 8.360 nan 0.000 0.477 209 L N 0.431 121.689 121.223 0.059 0.000 2.056 209 L HA -0.120 4.221 4.340 0.001 0.000 0.207 209 L C 2.145 179.118 176.870 0.172 0.000 1.078 209 L CA 1.552 56.445 54.840 0.088 0.000 0.749 209 L CB -0.142 41.947 42.059 0.050 0.000 0.901 209 L HN 0.132 nan 8.230 nan 0.000 0.433 210 M N -0.306 119.372 119.600 0.129 0.000 2.117 210 M HA -0.198 4.282 4.480 0.001 0.000 0.262 210 M C 1.675 178.175 176.300 0.333 0.000 1.065 210 M CA 1.977 57.423 55.300 0.244 0.000 1.114 210 M CB -0.651 32.068 32.600 0.198 0.000 1.361 210 M HN 0.489 nan 8.290 nan 0.000 0.408 211 N N 1.107 119.934 118.700 0.212 0.000 2.550 211 N HA -0.152 4.588 4.740 0.001 0.000 0.186 211 N C 1.219 176.810 175.510 0.136 0.000 1.110 211 N CA 0.733 53.894 53.050 0.184 0.000 0.912 211 N CB -0.445 38.179 38.487 0.228 0.000 0.968 211 N HN 0.534 nan 8.380 nan 0.000 0.448 212 K N 0.582 121.060 120.400 0.130 0.000 2.505 212 K HA 0.020 4.341 4.320 0.001 0.000 0.192 212 K C -0.256 176.273 176.600 -0.119 0.000 1.025 212 K CA -0.075 56.222 56.287 0.016 0.000 1.086 212 K CB -0.040 32.449 32.500 -0.019 0.000 0.840 212 K HN 0.242 nan 8.250 nan 0.000 0.514 213 H N 1.622 120.754 119.070 0.103 0.000 2.594 213 H HA 0.076 4.633 4.556 0.001 0.000 0.304 213 H C -0.967 174.385 175.328 0.040 0.000 1.068 213 H CA -0.580 55.543 56.048 0.124 0.000 1.308 213 H CB 1.309 31.245 29.762 0.290 0.000 1.409 213 H HN 0.157 nan 8.280 nan 0.000 0.460 214 D N 2.915 123.338 120.400 0.039 0.000 2.508 214 D HA 0.069 4.710 4.640 0.001 0.000 0.224 214 D C -0.189 176.101 176.300 -0.016 0.000 1.171 214 D CA 0.365 54.353 54.000 -0.020 0.000 1.006 214 D CB 0.128 40.916 40.800 -0.019 0.000 1.073 214 D HN 0.486 nan 8.370 nan 0.000 0.513 215 T N 0.435 114.928 114.554 -0.101 0.000 2.923 215 T HA 0.130 4.480 4.350 0.001 0.000 0.311 215 T C 1.099 175.592 174.700 -0.345 0.000 1.183 215 T CA -0.670 61.358 62.100 -0.120 0.000 1.020 215 T CB 1.183 70.061 68.868 0.016 0.000 1.165 215 T HN 0.328 nan 8.240 nan 0.000 0.482 216 E N 3.818 123.884 120.200 -0.224 0.000 2.267 216 E HA -0.150 4.200 4.350 0.001 0.000 0.197 216 E C 1.599 178.009 176.600 -0.317 0.000 0.998 216 E CA 1.141 57.402 56.400 -0.231 0.000 0.830 216 E CB -0.247 29.460 29.700 0.012 0.000 0.751 216 E HN 0.744 nan 8.360 nan 0.000 0.491 217 M N 1.417 120.875 119.600 -0.236 0.000 2.279 217 M HA -0.134 4.346 4.480 0.001 0.000 0.264 217 M C 2.372 178.330 176.300 -0.569 0.000 1.062 217 M CA 1.920 57.123 55.300 -0.162 0.000 1.099 217 M CB -0.410 32.202 32.600 0.020 0.000 1.394 217 M HN 0.133 nan 8.290 nan 0.000 0.426 218 K N -0.123 119.627 120.400 -1.083 0.000 2.439 218 K HA -0.129 4.191 4.320 0.001 0.000 0.197 218 K C 1.014 177.260 176.600 -0.590 0.000 1.041 218 K CA 1.057 56.576 56.287 -1.279 0.000 0.970 218 K CB -0.265 31.523 32.500 -1.187 0.000 0.773 218 K HN 0.202 nan 8.250 nan 0.000 0.479 219 Y N 0.204 120.230 120.300 -0.457 0.000 2.574 219 Y HA -0.076 4.475 4.550 0.001 0.000 0.294 219 Y C 0.773 176.394 175.900 -0.464 0.000 1.142 219 Y CA 0.291 58.130 58.100 -0.435 0.000 1.314 219 Y CB -0.516 37.661 38.460 -0.472 0.000 0.991 219 Y HN 0.101 nan 8.280 nan 0.000 0.555 220 Y N -0.658 119.657 120.300 0.026 0.000 2.490 220 Y HA 0.105 4.655 4.550 0.001 0.000 0.281 220 Y C 0.429 176.383 175.900 0.090 0.000 1.174 220 Y CA -0.447 57.685 58.100 0.053 0.000 1.295 220 Y CB -0.016 38.469 38.460 0.042 0.000 1.062 220 Y HN -0.151 nan 8.280 nan 0.000 0.522 221 I N -0.038 120.629 120.570 0.161 0.000 2.404 221 I HA 0.157 4.327 4.170 0.001 0.000 0.293 221 I C 0.119 176.351 176.117 0.193 0.000 0.992 221 I CA -1.401 60.030 61.300 0.219 0.000 1.149 221 I CB 1.441 39.553 38.000 0.187 0.000 1.315 221 I HN -0.328 nan 8.210 nan 0.000 0.446 222 V N 6.767 126.812 119.914 0.219 0.000 2.694 222 V HA -0.099 4.021 4.120 0.001 0.000 0.306 222 V C -0.054 176.228 176.094 0.313 0.000 1.054 222 V CA 0.361 62.786 62.300 0.208 0.000 1.161 222 V CB 0.193 32.071 31.823 0.092 0.000 0.916 222 V HN 0.802 nan 8.190 nan 0.000 0.490 223 H N 5.873 125.081 119.070 0.231 0.000 2.668 223 H HA 0.423 4.980 4.556 0.001 0.000 0.303 223 H C -0.466 175.039 175.328 0.295 0.000 1.074 223 H CA -0.544 55.636 56.048 0.221 0.000 1.406 223 H CB 1.136 30.992 29.762 0.157 0.000 1.442 223 H HN 0.671 nan 8.280 nan 0.000 0.482 224 L N 5.604 126.692 121.223 -0.224 0.000 2.315 224 L HA 0.196 4.537 4.340 0.001 0.000 0.283 224 L C 0.678 177.141 176.870 -0.679 0.000 1.089 224 L CA 0.330 54.901 54.840 -0.448 0.000 0.833 224 L CB 0.413 42.291 42.059 -0.302 0.000 1.170 224 L HN 0.773 nan 8.230 nan 0.000 0.442 225 K N 4.908 125.025 120.400 -0.471 0.000 2.067 225 K HA 0.114 4.434 4.320 0.001 0.000 0.203 225 K C 0.090 176.611 176.600 -0.131 0.000 1.048 225 K CA 0.988 57.122 56.287 -0.255 0.000 0.954 225 K CB 0.140 32.602 32.500 -0.063 0.000 0.737 225 K HN 0.727 nan 8.250 nan 0.000 0.444 226 R N -0.298 120.125 120.500 -0.128 0.000 2.764 226 R HA 0.247 4.587 4.340 0.001 0.000 0.276 226 R C -1.691 174.581 176.300 -0.045 0.000 1.021 226 R CA -1.000 55.060 56.100 -0.068 0.000 0.870 226 R CB 0.804 31.101 30.300 -0.006 0.000 1.293 226 R HN 0.157 nan 8.270 nan 0.000 0.469 227 H N -0.869 118.189 119.070 -0.019 0.000 2.980 227 H HA 0.839 5.396 4.556 0.001 0.000 0.367 227 H C -1.076 174.304 175.328 0.087 0.000 1.206 227 H CA -0.848 55.136 56.048 -0.107 0.000 1.126 227 H CB 1.790 31.467 29.762 -0.142 0.000 1.838 227 H HN 0.696 nan 8.280 nan 0.000 0.552 228 F N -0.826 119.181 119.950 0.095 0.000 2.741 228 F HA 0.556 5.083 4.527 0.001 0.000 0.311 228 F C -1.734 174.138 175.800 0.119 0.000 1.149 228 F CA -1.515 56.535 58.000 0.085 0.000 0.930 228 F CB 1.354 40.391 39.000 0.061 0.000 1.312 228 F HN 0.457 nan 8.300 nan 0.000 0.450 229 M N 2.593 122.390 119.600 0.329 0.000 2.264 229 M HA 0.457 4.937 4.480 0.001 0.000 0.352 229 M C -1.596 174.924 176.300 0.367 0.000 1.173 229 M CA -0.421 55.007 55.300 0.214 0.000 1.075 229 M CB 1.075 33.755 32.600 0.134 0.000 1.621 229 M HN 0.745 nan 8.290 nan 0.000 0.457 230 F N 3.190 123.165 119.950 0.041 0.000 2.653 230 F HA 0.407 4.934 4.527 0.001 0.000 0.327 230 F C 0.143 175.822 175.800 -0.200 0.000 1.195 230 F CA -0.531 57.419 58.000 -0.084 0.000 0.993 230 F CB 0.904 39.805 39.000 -0.165 0.000 1.259 230 F HN 0.740 nan 8.300 nan 0.000 0.478 231 R N 4.817 124.805 120.500 -0.853 0.000 3.225 231 R HA -0.280 4.060 4.340 0.001 0.000 0.245 231 R C 0.118 176.305 176.300 -0.188 0.000 0.928 231 R CA 0.936 56.678 56.100 -0.596 0.000 0.632 231 R CB -1.561 28.172 30.300 -0.946 0.000 1.038 231 R HN 0.835 nan 8.270 nan 0.000 0.461 232 N N -1.107 117.507 118.700 -0.143 0.000 2.800 232 N HA -0.198 4.542 4.740 0.001 0.000 0.250 232 N C -0.776 174.598 175.510 -0.225 0.000 1.078 232 N CA 1.511 54.481 53.050 -0.134 0.000 0.804 232 N CB -0.856 37.553 38.487 -0.129 0.000 1.135 232 N HN 0.598 nan 8.380 nan 0.000 0.565 233 H N 0.019 119.063 119.070 -0.043 0.000 2.469 233 H HA 0.326 4.883 4.556 0.001 0.000 0.342 233 H C 0.100 175.412 175.328 -0.027 0.000 1.115 233 H CA -0.846 55.197 56.048 -0.009 0.000 1.204 233 H CB 1.922 31.673 29.762 -0.019 0.000 1.492 233 H HN 0.013 nan 8.280 nan 0.000 0.499 234 L N 2.850 124.127 121.223 0.090 0.000 2.410 234 L HA 0.152 4.493 4.340 0.001 0.000 0.273 234 L C -0.687 176.152 176.870 -0.052 0.000 1.152 234 L CA -0.140 54.709 54.840 0.014 0.000 0.855 234 L CB 0.039 42.112 42.059 0.023 0.000 1.129 234 L HN 0.597 nan 8.230 nan 0.000 0.463 235 C N 6.202 125.350 119.300 -0.253 0.000 2.364 235 C HA 0.526 4.986 4.460 0.001 0.000 0.324 235 C C -0.261 174.444 174.990 -0.476 0.000 1.234 235 C CA -1.121 57.645 59.018 -0.420 0.000 1.417 235 C CB 0.749 27.992 27.740 -0.827 0.000 2.101 235 C HN 0.661 nan 8.230 nan 0.000 0.466 236 L N 3.777 124.827 121.223 -0.289 0.000 2.287 236 L HA 0.559 4.900 4.340 0.001 0.000 0.287 236 L C -0.419 176.180 176.870 -0.451 0.000 1.022 236 L CA -0.510 54.105 54.840 -0.375 0.000 0.814 236 L CB 1.238 43.076 42.059 -0.367 0.000 1.217 236 L HN 0.351 nan 8.230 nan 0.000 0.420 237 V N 3.902 123.549 119.914 -0.446 0.000 2.385 237 V HA 0.334 4.455 4.120 0.001 0.000 0.269 237 V C -0.115 175.749 176.094 -0.383 0.000 1.043 237 V CA -0.116 62.011 62.300 -0.289 0.000 0.906 237 V CB 0.675 32.426 31.823 -0.120 0.000 0.995 237 V HN 0.376 nan 8.190 nan 0.000 0.467 238 F N 2.471 122.416 119.950 -0.009 0.000 2.483 238 F HA 0.454 4.982 4.527 0.001 0.000 0.329 238 F C 0.907 176.736 175.800 0.048 0.000 1.064 238 F CA -1.125 56.881 58.000 0.010 0.000 0.986 238 F CB 1.079 40.097 39.000 0.030 0.000 1.218 238 F HN 0.616 nan 8.300 nan 0.000 0.484 239 E N 0.957 121.334 120.200 0.295 0.000 2.437 239 E HA 0.106 4.457 4.350 0.001 0.000 0.263 239 E C -0.587 176.129 176.600 0.194 0.000 1.030 239 E CA -0.568 55.965 56.400 0.222 0.000 0.934 239 E CB 0.604 30.433 29.700 0.215 0.000 0.943 239 E HN 0.508 nan 8.360 nan 0.000 0.444 240 M N 3.689 123.386 119.600 0.160 0.000 2.146 240 M HA 0.265 4.745 4.480 0.001 0.000 0.352 240 M C -1.566 174.781 176.300 0.078 0.000 1.343 240 M CA 0.068 55.447 55.300 0.131 0.000 1.115 240 M CB 0.221 32.920 32.600 0.165 0.000 1.657 240 M HN 0.575 nan 8.290 nan 0.000 0.471 241 L N 2.531 123.782 121.223 0.047 0.000 2.303 241 L HA 0.629 4.969 4.340 0.001 0.000 0.266 241 L C 0.391 177.247 176.870 -0.023 0.000 1.011 241 L CA -0.796 54.047 54.840 0.006 0.000 0.818 241 L CB 1.994 44.053 42.059 -0.001 0.000 1.326 241 L HN 0.747 nan 8.230 nan 0.000 0.435 242 S N -0.681 114.973 115.700 -0.076 0.000 2.393 242 S HA 0.342 4.812 4.470 0.001 0.000 0.255 242 S C -0.577 173.964 174.600 -0.098 0.000 1.210 242 S CA -0.356 57.760 58.200 -0.139 0.000 1.013 242 S CB 0.325 63.351 63.200 -0.291 0.000 1.055 242 S HN 0.359 nan 8.310 nan 0.000 0.483 243 Y N 0.994 121.285 120.300 -0.015 0.000 2.295 243 Y HA 0.552 5.102 4.550 0.001 0.000 0.331 243 Y C 0.470 176.356 175.900 -0.024 0.000 1.311 243 Y CA -1.278 56.812 58.100 -0.016 0.000 1.430 243 Y CB -0.057 38.394 38.460 -0.016 0.000 1.339 243 Y HN 0.710 nan 8.280 nan 0.000 0.552 244 N N 0.207 119.063 118.700 0.259 0.000 2.434 244 N HA 0.144 4.885 4.740 0.001 0.000 0.266 244 N C 0.159 175.756 175.510 0.146 0.000 1.223 244 N CA -0.699 52.428 53.050 0.128 0.000 0.972 244 N CB 0.658 39.195 38.487 0.083 0.000 1.207 244 N HN 0.856 nan 8.380 nan 0.000 0.525 245 L N -1.271 119.979 121.223 0.045 0.000 2.275 245 L HA -0.097 4.244 4.340 0.001 0.000 0.215 245 L C 1.706 178.631 176.870 0.092 0.000 1.119 245 L CA 0.950 55.803 54.840 0.022 0.000 0.790 245 L CB -0.560 41.441 42.059 -0.097 0.000 0.919 245 L HN 0.613 nan 8.230 nan 0.000 0.443 246 Y N 1.359 121.680 120.300 0.035 0.000 2.200 246 Y HA -0.246 4.305 4.550 0.001 0.000 0.290 246 Y C 2.277 178.182 175.900 0.007 0.000 1.137 246 Y CA 1.569 59.714 58.100 0.076 0.000 1.163 246 Y CB -0.088 38.430 38.460 0.098 0.000 0.988 246 Y HN 0.207 nan 8.280 nan 0.000 0.518 247 D N 0.034 120.400 120.400 -0.057 0.000 2.178 247 D HA -0.158 4.482 4.640 0.001 0.000 0.202 247 D C 2.168 178.248 176.300 -0.365 0.000 0.974 247 D CA 1.120 54.960 54.000 -0.268 0.000 0.841 247 D CB -0.423 40.221 40.800 -0.259 0.000 0.953 247 D HN 0.383 nan 8.370 nan 0.000 0.478 248 L N 0.877 122.037 121.223 -0.106 0.000 2.017 248 L HA -0.118 4.222 4.340 0.001 0.000 0.208 248 L C 2.171 178.940 176.870 -0.167 0.000 1.073 248 L CA 1.413 56.259 54.840 0.009 0.000 0.745 248 L CB -0.745 41.424 42.059 0.183 0.000 0.894 248 L HN -0.008 nan 8.230 nan 0.000 0.432 249 L N -0.616 120.461 121.223 -0.243 0.000 2.012 249 L HA -0.239 4.101 4.340 0.001 0.000 0.210 249 L C 2.838 179.179 176.870 -0.883 0.000 1.073 249 L CA 1.727 56.336 54.840 -0.385 0.000 0.748 249 L CB -0.546 41.382 42.059 -0.217 0.000 0.891 249 L HN 0.346 nan 8.230 nan 0.000 0.431 250 R N 0.160 119.987 120.500 -1.123 0.000 2.105 250 R HA -0.185 4.156 4.340 0.001 0.000 0.239 250 R C 1.940 177.824 176.300 -0.693 0.000 1.135 250 R CA 1.593 56.939 56.100 -1.257 0.000 0.967 250 R CB -0.124 29.715 30.300 -0.768 0.000 0.861 250 R HN 0.411 nan 8.270 nan 0.000 0.442 251 N N -0.030 118.380 118.700 -0.484 0.000 2.396 251 N HA -0.098 4.642 4.740 0.001 0.000 0.180 251 N C 1.312 176.690 175.510 -0.221 0.000 1.028 251 N CA 1.639 54.508 53.050 -0.302 0.000 0.893 251 N CB -0.021 38.318 38.487 -0.247 0.000 0.967 251 N HN 0.400 nan 8.380 nan 0.000 0.440 252 T N -1.426 112.983 114.554 -0.243 0.000 3.252 252 T HA 0.052 4.402 4.350 0.001 0.000 0.250 252 T C 0.324 174.926 174.700 -0.164 0.000 1.123 252 T CA -0.250 61.755 62.100 -0.159 0.000 1.006 252 T CB -0.219 68.586 68.868 -0.105 0.000 0.992 252 T HN 0.020 nan 8.240 nan 0.000 0.547 253 N N 0.962 119.516 118.700 -0.242 0.000 2.708 253 N HA -0.221 4.520 4.740 0.001 0.000 0.249 253 N C -0.219 175.302 175.510 0.018 0.000 1.097 253 N CA 1.034 54.005 53.050 -0.132 0.000 0.710 253 N CB -2.208 36.261 38.487 -0.031 0.000 1.032 253 N HN 0.633 nan 8.380 nan 0.000 0.551 254 F N -2.196 117.715 119.950 -0.065 0.000 3.084 254 F HA -0.312 4.215 4.527 0.001 0.000 0.286 254 F C 1.489 177.264 175.800 -0.041 0.000 0.855 254 F CA 1.121 59.091 58.000 -0.051 0.000 1.091 254 F CB -1.840 37.137 39.000 -0.039 0.000 1.177 254 F HN 0.266 nan 8.300 nan 0.000 0.542 255 R N 0.553 121.081 120.500 0.047 0.000 2.240 255 R HA 0.367 4.707 4.340 0.001 0.000 0.203 255 R C 1.444 177.731 176.300 -0.022 0.000 1.011 255 R CA 0.583 56.686 56.100 0.005 0.000 1.007 255 R CB -0.036 30.250 30.300 -0.023 0.000 0.911 255 R HN 0.533 nan 8.270 nan 0.000 0.468 256 G N 0.452 109.253 108.800 0.001 0.000 2.663 256 G HA2 -0.178 3.783 3.960 0.001 0.000 0.686 256 G HA3 -0.178 3.783 3.960 0.001 0.000 0.686 256 G C -0.398 174.527 174.900 0.041 0.000 1.288 256 G CA -0.498 44.614 45.100 0.020 0.000 0.836 256 G HN 0.194 nan 8.290 nan 0.000 0.584 257 V N -1.310 118.674 119.914 0.117 0.000 2.966 257 V HA 0.938 5.058 4.120 0.001 0.000 0.317 257 V C 1.157 177.386 176.094 0.224 0.000 1.070 257 V CA 0.367 62.744 62.300 0.128 0.000 1.008 257 V CB 1.278 33.181 31.823 0.134 0.000 1.070 257 V HN 2.475 nan 8.190 nan 0.000 0.457 258 S N 1.754 117.561 115.700 0.178 0.000 2.596 258 S HA 0.167 4.638 4.470 0.001 0.000 0.260 258 S C 0.819 175.466 174.600 0.079 0.000 1.336 258 S CA 0.139 58.523 58.200 0.308 0.000 0.993 258 S CB 0.594 63.896 63.200 0.171 0.000 0.923 258 S HN 0.980 nan 8.310 nan 0.000 0.567 259 L N 1.340 122.440 121.223 -0.206 0.000 2.056 259 L HA -0.010 4.331 4.340 0.001 0.000 0.207 259 L C 2.123 178.711 176.870 -0.469 0.000 1.078 259 L CA 1.682 56.137 54.840 -0.643 0.000 0.749 259 L CB -1.414 40.077 42.059 -0.945 0.000 0.901 259 L HN 0.706 nan 8.230 nan 0.000 0.433 260 N N -0.593 117.844 118.700 -0.438 0.000 2.104 260 N HA -0.209 4.532 4.740 0.001 0.000 0.190 260 N C 1.736 177.057 175.510 -0.314 0.000 1.024 260 N CA 1.504 54.348 53.050 -0.344 0.000 0.853 260 N CB -0.464 37.857 38.487 -0.276 0.000 1.008 260 N HN 0.259 nan 8.380 nan 0.000 0.424 261 L N 0.844 121.878 121.223 -0.314 0.000 2.131 261 L HA 0.028 4.368 4.340 0.001 0.000 0.206 261 L C 1.877 178.382 176.870 -0.609 0.000 1.087 261 L CA 1.548 56.103 54.840 -0.476 0.000 0.767 261 L CB -1.037 40.768 42.059 -0.423 0.000 0.917 261 L HN 0.067 nan 8.230 nan 0.000 0.441 262 T N -0.441 113.921 114.554 -0.320 0.000 2.788 262 T HA -0.202 4.148 4.350 0.001 0.000 0.268 262 T C 1.987 176.680 174.700 -0.011 0.000 1.044 262 T CA 1.535 63.564 62.100 -0.119 0.000 1.139 262 T CB -0.208 68.554 68.868 -0.178 0.000 0.867 262 T HN 0.333 nan 8.240 nan 0.000 0.454 263 R N 1.182 121.627 120.500 -0.092 0.000 2.073 263 R HA -0.090 4.251 4.340 0.001 0.000 0.234 263 R C 2.273 178.611 176.300 0.062 0.000 1.134 263 R CA 1.525 57.602 56.100 -0.040 0.000 0.952 263 R CB -0.086 29.912 30.300 -0.503 0.000 0.850 263 R HN 0.298 nan 8.270 nan 0.000 0.433 264 K N -0.472 119.868 120.400 -0.102 0.000 2.097 264 K HA -0.136 4.185 4.320 0.001 0.000 0.206 264 K C 1.955 178.608 176.600 0.087 0.000 1.049 264 K CA 1.536 57.783 56.287 -0.067 0.000 0.933 264 K CB -0.180 32.215 32.500 -0.176 0.000 0.717 264 K HN 0.118 nan 8.250 nan 0.000 0.442 265 F N 0.867 120.840 119.950 0.039 0.000 2.146 265 F HA -0.072 4.455 4.527 0.001 0.000 0.298 265 F C 2.487 178.326 175.800 0.065 0.000 1.096 265 F CA 0.664 58.689 58.000 0.041 0.000 1.275 265 F CB -1.175 37.858 39.000 0.056 0.000 1.008 265 F HN 0.007 nan 8.300 nan 0.000 0.480 266 A N -0.505 122.531 122.820 0.361 0.000 1.902 266 A HA -0.261 4.059 4.320 0.001 0.000 0.217 266 A C 2.244 179.986 177.584 0.264 0.000 1.181 266 A CA 1.848 54.115 52.037 0.383 0.000 0.623 266 A CB -0.948 18.404 19.000 0.587 0.000 0.818 266 A HN 0.454 nan 8.150 nan 0.000 0.443 267 Q N -0.800 119.070 119.800 0.116 0.000 2.079 267 Q HA -0.204 4.137 4.340 0.001 0.000 0.200 267 Q C 2.224 178.019 176.000 -0.341 0.000 0.974 267 Q CA 1.588 57.160 55.803 -0.384 0.000 0.840 267 Q CB -0.128 28.321 28.738 -0.480 0.000 0.898 267 Q HN 0.798 nan 8.270 nan 0.000 0.430 268 Q N -0.744 118.890 119.800 -0.277 0.000 2.079 268 Q HA -0.133 4.207 4.340 0.001 0.000 0.200 268 Q C 2.065 177.812 176.000 -0.421 0.000 0.974 268 Q CA 1.207 56.663 55.803 -0.579 0.000 0.840 268 Q CB 0.050 28.588 28.738 -0.334 0.000 0.898 268 Q HN 0.409 nan 8.270 nan 0.000 0.430 269 M N -0.228 119.290 119.600 -0.137 0.000 2.200 269 M HA -0.141 4.340 4.480 0.001 0.000 0.265 269 M C 2.302 178.586 176.300 -0.027 0.000 1.066 269 M CA 0.945 56.217 55.300 -0.047 0.000 1.127 269 M CB -1.035 31.574 32.600 0.015 0.000 1.379 269 M HN 0.350 nan 8.290 nan 0.000 0.420 270 C N 0.343 119.625 119.300 -0.030 0.000 2.413 270 C HA -0.150 4.310 4.460 0.001 0.000 0.276 270 C C 2.844 177.807 174.990 -0.046 0.000 1.248 270 C CA 1.482 60.492 59.018 -0.012 0.000 1.742 270 C CB -1.272 26.460 27.740 -0.013 0.000 2.017 270 C HN 0.562 nan 8.230 nan 0.000 0.481 271 T N 1.205 115.665 114.554 -0.158 0.000 2.746 271 T HA -0.109 4.242 4.350 0.001 0.000 0.267 271 T C 2.134 176.866 174.700 0.053 0.000 1.039 271 T CA 1.588 63.620 62.100 -0.114 0.000 1.142 271 T CB -0.437 68.256 68.868 -0.292 0.000 0.866 271 T HN 0.650 nan 8.240 nan 0.000 0.444 272 A N 1.469 124.312 122.820 0.037 0.000 1.908 272 A HA -0.001 4.319 4.320 0.001 0.000 0.218 272 A C 2.304 180.033 177.584 0.241 0.000 1.181 272 A CA 1.213 53.384 52.037 0.223 0.000 0.627 272 A CB -0.846 18.275 19.000 0.202 0.000 0.818 272 A HN 0.484 nan 8.150 nan 0.000 0.445 273 L N -1.164 120.147 121.223 0.146 0.000 2.141 273 L HA -0.125 4.216 4.340 0.001 0.000 0.209 273 L C 2.521 179.473 176.870 0.137 0.000 1.094 273 L CA 0.809 55.733 54.840 0.141 0.000 0.763 273 L CB -0.555 41.570 42.059 0.110 0.000 0.908 273 L HN 0.428 nan 8.230 nan 0.000 0.437 274 L N -0.308 120.997 121.223 0.136 0.000 2.046 274 L HA -0.241 4.100 4.340 0.001 0.000 0.208 274 L C 2.378 179.343 176.870 0.157 0.000 1.077 274 L CA 1.715 56.638 54.840 0.138 0.000 0.747 274 L CB -0.670 41.466 42.059 0.129 0.000 0.896 274 L HN 0.103 nan 8.230 nan 0.000 0.432 275 F N 0.001 119.982 119.950 0.051 0.000 2.069 275 F HA -0.235 4.292 4.527 0.001 0.000 0.298 275 F C 2.125 177.922 175.800 -0.004 0.000 1.113 275 F CA 1.931 59.944 58.000 0.022 0.000 1.214 275 F CB -0.621 38.407 39.000 0.047 0.000 0.978 275 F HN 0.041 nan 8.300 nan 0.000 0.474 276 L N -0.005 121.167 121.223 -0.085 0.000 2.187 276 L HA -0.201 4.140 4.340 0.001 0.000 0.213 276 L C 2.515 179.303 176.870 -0.137 0.000 1.100 276 L CA 1.107 55.850 54.840 -0.161 0.000 0.765 276 L CB -1.222 40.891 42.059 0.091 0.000 0.904 276 L HN 0.300 nan 8.230 nan 0.000 0.437 277 A N -1.001 121.783 122.820 -0.059 0.000 2.208 277 A HA 0.031 4.352 4.320 0.001 0.000 0.209 277 A C 1.090 178.632 177.584 -0.070 0.000 1.161 277 A CA 0.101 52.122 52.037 -0.027 0.000 0.782 277 A CB -0.544 18.479 19.000 0.039 0.000 0.816 277 A HN 0.303 nan 8.150 nan 0.000 0.477 278 T N 2.747 117.211 114.554 -0.151 0.000 2.819 278 T HA 0.083 4.434 4.350 0.001 0.000 0.282 278 T C -1.464 173.160 174.700 -0.126 0.000 1.013 278 T CA -0.094 61.913 62.100 -0.155 0.000 1.159 278 T CB 0.546 69.229 68.868 -0.307 0.000 1.007 278 T HN 0.184 nan 8.240 nan 0.000 0.514 279 P HA -0.120 nan 4.420 nan 0.000 0.216 279 P C 1.405 178.687 177.300 -0.030 0.000 1.153 279 P CA 0.848 63.930 63.100 -0.030 0.000 0.858 279 P CB 0.220 31.915 31.700 -0.008 0.000 0.789 280 E N -1.369 118.821 120.200 -0.017 0.000 2.347 280 E HA -0.046 4.304 4.350 0.001 0.000 0.196 280 E C 1.688 178.268 176.600 -0.032 0.000 1.008 280 E CA 0.647 57.056 56.400 0.016 0.000 0.852 280 E CB -0.680 29.086 29.700 0.110 0.000 0.783 280 E HN 0.176 nan 8.360 nan 0.000 0.505 281 L N -1.428 119.702 121.223 -0.155 0.000 2.194 281 L HA 0.109 4.450 4.340 0.001 0.000 0.197 281 L C 0.800 177.605 176.870 -0.108 0.000 1.106 281 L CA 0.505 55.227 54.840 -0.197 0.000 0.785 281 L CB -0.169 41.625 42.059 -0.441 0.000 0.960 281 L HN -0.189 nan 8.230 nan 0.000 0.465 282 S N 0.811 116.447 115.700 -0.105 0.000 3.631 282 S HA -0.155 4.316 4.470 0.001 0.000 0.366 282 S C -0.019 174.582 174.600 0.001 0.000 0.993 282 S CA 0.191 58.369 58.200 -0.036 0.000 1.167 282 S CB -1.671 61.521 63.200 -0.013 0.000 0.909 282 S HN 0.244 nan 8.310 nan 0.000 0.478 283 I N 1.484 122.053 120.570 -0.002 0.000 2.342 283 I HA 0.340 4.511 4.170 0.001 0.000 0.291 283 I C 0.541 176.736 176.117 0.130 0.000 1.010 283 I CA -0.366 60.975 61.300 0.068 0.000 1.308 283 I CB 0.931 38.973 38.000 0.071 0.000 1.400 283 I HN 0.247 nan 8.210 nan 0.000 0.488 284 I N 5.757 126.416 120.570 0.149 0.000 2.312 284 I HA 0.114 4.285 4.170 0.001 0.000 0.290 284 I C 1.400 177.613 176.117 0.159 0.000 1.008 284 I CA -0.458 60.944 61.300 0.169 0.000 1.226 284 I CB 1.024 39.135 38.000 0.184 0.000 1.371 284 I HN 0.688 nan 8.210 nan 0.000 0.468 285 H N 5.840 124.945 119.070 0.059 0.000 2.321 285 H HA -0.189 4.367 4.556 0.001 0.000 0.300 285 H C 1.359 176.616 175.328 -0.118 0.000 1.087 285 H CA 2.393 58.377 56.048 -0.107 0.000 1.319 285 H CB 0.446 30.055 29.762 -0.255 0.000 1.379 285 H HN 0.889 nan 8.280 nan 0.000 0.501 286 C N -0.357 118.982 119.300 0.065 0.000 4.933 286 C HA -0.190 4.270 4.460 0.001 0.000 0.249 286 C C 0.523 175.521 174.990 0.013 0.000 1.406 286 C CA 1.189 60.204 59.018 -0.005 0.000 1.505 286 C CB -1.809 25.891 27.740 -0.067 0.000 1.870 286 C HN 0.736 nan 8.230 nan 0.000 0.651 287 D N -0.229 120.278 120.400 0.177 0.000 3.007 287 D HA 0.338 4.979 4.640 0.001 0.000 0.363 287 D C -0.016 176.331 176.300 0.078 0.000 1.474 287 D CA -0.174 53.886 54.000 0.100 0.000 0.767 287 D CB 0.004 40.789 40.800 -0.025 0.000 1.227 287 D HN 0.476 nan 8.370 nan 0.000 0.471 288 L N 1.805 123.015 121.223 -0.021 0.000 2.455 288 L HA 0.262 4.602 4.340 0.001 0.000 0.272 288 L C 0.534 177.216 176.870 -0.314 0.000 1.174 288 L CA 0.606 55.285 54.840 -0.269 0.000 0.869 288 L CB 0.394 42.315 42.059 -0.230 0.000 1.130 288 L HN 0.167 nan 8.230 nan 0.000 0.474 289 K N 2.244 122.398 120.400 -0.410 0.000 2.672 289 K HA 0.390 4.710 4.320 0.001 0.000 0.295 289 K C -2.781 173.601 176.600 -0.363 0.000 1.042 289 K CA -1.365 54.521 56.287 -0.669 0.000 0.869 289 K CB 0.926 32.998 32.500 -0.713 0.000 1.541 289 K HN -0.097 nan 8.250 nan 0.000 0.396 290 P HA -0.110 nan 4.420 nan 0.000 0.218 290 P C 0.204 177.487 177.300 -0.028 0.000 1.149 290 P CA 1.284 64.343 63.100 -0.069 0.000 0.817 290 P CB 0.126 31.890 31.700 0.107 0.000 0.785 291 E N -1.137 119.045 120.200 -0.032 0.000 2.409 291 E HA -0.072 4.279 4.350 0.001 0.000 0.198 291 E C 0.998 177.565 176.600 -0.056 0.000 1.024 291 E CA 0.645 57.037 56.400 -0.013 0.000 0.861 291 E CB -0.593 29.080 29.700 -0.044 0.000 0.788 291 E HN 0.230 nan 8.360 nan 0.000 0.521 292 N N 0.024 118.657 118.700 -0.112 0.000 2.214 292 N HA 0.171 4.911 4.740 0.001 0.000 0.214 292 N C -0.607 174.812 175.510 -0.150 0.000 1.132 292 N CA 0.168 53.141 53.050 -0.129 0.000 0.856 292 N CB 0.802 39.197 38.487 -0.153 0.000 1.020 292 N HN 0.135 nan 8.380 nan 0.000 0.509 293 I N 1.223 121.712 120.570 -0.136 0.000 2.389 293 I HA 0.303 4.473 4.170 0.001 0.000 0.288 293 I C -0.940 175.111 176.117 -0.110 0.000 0.999 293 I CA -0.765 60.451 61.300 -0.139 0.000 1.129 293 I CB 1.659 39.543 38.000 -0.193 0.000 1.288 293 I HN -0.341 nan 8.210 nan 0.000 0.444 294 L N 6.616 127.789 121.223 -0.083 0.000 2.346 294 L HA 0.523 4.864 4.340 0.001 0.000 0.274 294 L C -0.210 176.613 176.870 -0.080 0.000 1.007 294 L CA -0.383 54.419 54.840 -0.064 0.000 0.818 294 L CB 1.737 43.772 42.059 -0.040 0.000 1.284 294 L HN 0.418 nan 8.230 nan 0.000 0.424 295 L N 1.480 122.640 121.223 -0.105 0.000 2.426 295 L HA 0.104 4.444 4.340 0.001 0.000 0.271 295 L C 0.995 177.813 176.870 -0.087 0.000 1.169 295 L CA -0.246 54.533 54.840 -0.101 0.000 0.836 295 L CB 0.946 42.898 42.059 -0.179 0.000 1.112 295 L HN 0.822 nan 8.230 nan 0.000 0.465 296 C N 1.047 120.321 119.300 -0.043 0.000 2.440 296 C HA -0.035 4.425 4.460 0.001 0.000 0.278 296 C C 1.072 176.020 174.990 -0.070 0.000 1.295 296 C CA 0.433 59.428 59.018 -0.038 0.000 1.738 296 C CB -0.948 26.782 27.740 -0.016 0.000 1.987 296 C HN 0.827 nan 8.230 nan 0.000 0.492 297 N N -1.068 117.575 118.700 -0.095 0.000 2.367 297 N HA 0.179 4.919 4.740 0.001 0.000 0.278 297 N C -2.615 172.794 175.510 -0.168 0.000 1.117 297 N CA -0.877 52.103 53.050 -0.115 0.000 0.867 297 N CB 1.985 40.434 38.487 -0.064 0.000 1.649 297 N HN -0.199 nan 8.380 nan 0.000 0.479 298 P HA -0.027 nan 4.420 nan 0.000 0.222 298 P C 0.477 177.726 177.300 -0.086 0.000 1.147 298 P CA 1.162 64.115 63.100 -0.244 0.000 0.790 298 P CB 0.377 31.972 31.700 -0.176 0.000 0.780 299 K N -1.007 119.360 120.400 -0.055 0.000 2.387 299 K HA 0.200 4.521 4.320 0.001 0.000 0.198 299 K C 0.767 177.357 176.600 -0.017 0.000 1.022 299 K CA 0.098 56.371 56.287 -0.024 0.000 1.128 299 K CB 0.776 33.263 32.500 -0.021 0.000 0.853 299 K HN 0.234 nan 8.250 nan 0.000 0.523 300 R N -0.517 119.974 120.500 -0.016 0.000 2.867 300 R HA 0.189 4.530 4.340 0.001 0.000 0.268 300 R C 0.671 176.995 176.300 0.040 0.000 1.014 300 R CA -0.174 55.927 56.100 0.001 0.000 0.946 300 R CB 1.587 31.884 30.300 -0.004 0.000 1.208 300 R HN -0.006 nan 8.270 nan 0.000 0.477 301 S N -0.474 115.258 115.700 0.053 0.000 2.556 301 S HA 0.179 4.649 4.470 0.001 0.000 0.216 301 S C 0.611 175.346 174.600 0.225 0.000 0.970 301 S CA -0.361 57.915 58.200 0.126 0.000 0.912 301 S CB 0.480 63.675 63.200 -0.009 0.000 0.790 301 S HN 0.607 nan 8.310 nan 0.000 0.504 302 A N 2.401 125.307 122.820 0.142 0.000 2.477 302 A HA 0.608 4.929 4.320 0.001 0.000 0.246 302 A C 0.233 177.908 177.584 0.152 0.000 1.078 302 A CA -0.627 51.506 52.037 0.160 0.000 0.770 302 A CB -0.360 18.693 19.000 0.088 0.000 1.011 302 A HN 0.822 nan 8.150 nan 0.000 0.494 303 I N -0.967 119.715 120.570 0.187 0.000 2.892 303 I HA 0.777 4.948 4.170 0.001 0.000 0.306 303 I C -0.575 175.625 176.117 0.139 0.000 1.078 303 I CA -1.071 60.282 61.300 0.088 0.000 1.032 303 I CB 2.351 40.319 38.000 -0.053 0.000 1.229 303 I HN 0.497 nan 8.210 nan 0.000 0.435 304 K N 4.000 124.443 120.400 0.072 0.000 2.426 304 K HA 0.624 4.945 4.320 0.001 0.000 0.251 304 K C -1.277 175.362 176.600 0.065 0.000 0.941 304 K CA -0.725 55.629 56.287 0.111 0.000 0.808 304 K CB 3.031 35.593 32.500 0.102 0.000 1.265 304 K HN 0.532 nan 8.250 nan 0.000 0.432 305 I N 3.037 123.678 120.570 0.119 0.000 2.371 305 I HA 0.130 4.300 4.170 0.001 0.000 0.290 305 I C 0.319 176.536 176.117 0.167 0.000 1.028 305 I CA -0.625 60.715 61.300 0.068 0.000 1.345 305 I CB 0.942 38.992 38.000 0.085 0.000 1.407 305 I HN 0.327 nan 8.210 nan 0.000 0.501 306 V N 2.141 122.078 119.914 0.039 0.000 3.177 306 V HA 0.617 4.738 4.120 0.001 0.000 0.319 306 V C -0.241 175.889 176.094 0.060 0.000 1.125 306 V CA -0.674 61.656 62.300 0.050 0.000 1.029 306 V CB 1.699 33.455 31.823 -0.112 0.000 1.119 306 V HN 0.863 nan 8.190 nan 0.000 0.452 307 D N 0.206 120.632 120.400 0.044 0.000 3.515 307 D HA -0.201 4.440 4.640 0.001 0.000 0.247 307 D C -0.548 175.625 176.300 -0.212 0.000 1.084 307 D CA 0.693 54.668 54.000 -0.042 0.000 1.030 307 D CB -1.223 39.517 40.800 -0.101 0.000 0.946 307 D HN 0.680 nan 8.370 nan 0.000 0.420 308 F N 0.220 120.105 119.950 -0.108 0.000 2.777 308 F HA 0.338 4.865 4.527 0.001 0.000 0.291 308 F C 2.178 177.850 175.800 -0.214 0.000 1.187 308 F CA 0.252 58.120 58.000 -0.219 0.000 1.406 308 F CB 0.576 39.545 39.000 -0.052 0.000 0.982 308 F HN 0.357 nan 8.300 nan 0.000 0.509 309 G N -0.823 107.870 108.800 -0.178 0.000 2.448 309 G HA2 -0.146 3.815 3.960 0.001 0.000 0.218 309 G HA3 -0.146 3.815 3.960 0.001 0.000 0.218 309 G C 1.452 176.203 174.900 -0.249 0.000 1.135 309 G CA 0.483 45.456 45.100 -0.210 0.000 0.784 309 G HN 0.312 nan 8.290 nan 0.000 0.543 310 S N 0.398 115.915 115.700 -0.305 0.000 2.572 310 S HA 0.317 4.788 4.470 0.001 0.000 0.228 310 S C 0.768 175.256 174.600 -0.187 0.000 0.963 310 S CA -0.421 57.630 58.200 -0.249 0.000 0.939 310 S CB 0.536 63.580 63.200 -0.259 0.000 0.804 310 S HN 0.200 nan 8.310 nan 0.000 0.480 311 S N 1.762 117.367 115.700 -0.158 0.000 2.652 311 S HA 0.618 5.088 4.470 0.001 0.000 0.270 311 S C 0.293 174.916 174.600 0.039 0.000 1.243 311 S CA -0.707 57.458 58.200 -0.059 0.000 0.999 311 S CB 0.896 64.121 63.200 0.040 0.000 0.973 311 S HN 0.689 nan 8.310 nan 0.000 0.544 312 C N 0.727 120.079 119.300 0.087 0.000 3.291 312 C HA 0.678 5.139 4.460 0.001 0.000 0.316 312 C C -1.260 173.789 174.990 0.098 0.000 1.391 312 C CA -0.967 58.112 59.018 0.102 0.000 1.394 312 C CB 0.509 28.331 27.740 0.137 0.000 1.744 312 C HN 0.811 nan 8.230 nan 0.000 0.461 313 Q N 0.665 120.509 119.800 0.074 0.000 2.226 313 Q HA 0.560 4.900 4.340 0.001 0.000 0.256 313 Q C -0.722 175.306 176.000 0.046 0.000 0.962 313 Q CA -0.768 55.066 55.803 0.052 0.000 0.887 313 Q CB 1.690 30.446 28.738 0.030 0.000 1.282 313 Q HN 0.664 nan 8.270 nan 0.000 0.449 314 L N 1.238 122.482 121.223 0.036 0.000 2.525 314 L HA 0.082 4.422 4.340 0.001 0.000 0.278 314 L C 1.080 177.951 176.870 0.001 0.000 1.218 314 L CA 2.288 57.139 54.840 0.019 0.000 0.878 314 L CB 0.017 42.087 42.059 0.019 0.000 1.127 314 L HN 0.948 nan 8.230 nan 0.000 0.492 315 G N 2.182 110.970 108.800 -0.020 0.000 2.141 315 G HA2 -0.205 3.756 3.960 0.001 0.000 0.231 315 G HA3 -0.205 3.756 3.960 0.001 0.000 0.231 315 G C 0.348 175.234 174.900 -0.022 0.000 0.984 315 G CA 0.349 45.434 45.100 -0.024 0.000 0.660 315 G HN 0.619 nan 8.290 nan 0.000 0.525 316 Q N -0.822 118.967 119.800 -0.017 0.000 2.994 316 Q HA 0.571 4.912 4.340 0.001 0.000 0.189 316 Q C 0.541 176.520 176.000 -0.036 0.000 1.108 316 Q CA -0.975 54.826 55.803 -0.003 0.000 0.683 316 Q CB 0.824 29.588 28.738 0.043 0.000 3.959 316 Q HN 0.328 nan 8.270 nan 0.000 0.357 317 R N 1.554 122.046 120.500 -0.015 0.000 2.298 317 R HA 0.296 4.637 4.340 0.001 0.000 0.310 317 R C -0.026 176.201 176.300 -0.121 0.000 1.068 317 R CA -0.180 55.844 56.100 -0.126 0.000 0.957 317 R CB -0.001 30.166 30.300 -0.221 0.000 1.003 317 R HN 0.476 nan 8.270 nan 0.000 0.454 318 I N 0.102 120.546 120.570 -0.209 0.000 2.532 318 I HA 0.364 4.534 4.170 0.001 0.000 0.292 318 I C -1.039 175.048 176.117 -0.051 0.000 1.014 318 I CA -0.583 60.614 61.300 -0.172 0.000 1.340 318 I CB 0.742 38.517 38.000 -0.375 0.000 1.422 318 I HN 0.435 nan 8.210 nan 0.000 0.528 319 Y N 2.918 123.387 120.300 0.282 0.000 2.536 319 Y HA 0.559 5.110 4.550 0.001 0.000 0.347 319 Y C 0.790 176.806 175.900 0.192 0.000 1.000 319 Y CA -0.314 57.902 58.100 0.193 0.000 1.051 319 Y CB 1.576 40.131 38.460 0.159 0.000 1.259 319 Y HN 0.808 nan 8.280 nan 0.000 0.468 323 Q N 0.855 120.615 119.800 -0.066 0.000 3.234 323 Q HA -0.043 4.297 4.340 0.001 0.000 0.026 323 Q C -0.894 175.123 176.000 0.030 0.000 1.709 323 Q CA 0.486 56.284 55.803 -0.008 0.000 0.241 323 Q CB -0.572 28.168 28.738 0.003 0.000 0.585 323 Q HN 0.822 nan 8.270 nan 0.000 0.322 324 S N 0.980 116.727 115.700 0.077 0.000 2.564 324 S HA 0.087 4.558 4.470 0.001 0.000 0.278 324 S C 1.177 175.841 174.600 0.106 0.000 1.333 324 S CA -0.149 58.094 58.200 0.072 0.000 1.048 324 S CB 1.298 64.556 63.200 0.097 0.000 0.900 324 S HN 0.568 nan 8.310 nan 0.000 0.505 325 R N 1.375 121.877 120.500 0.004 0.000 2.094 325 R HA -0.138 4.202 4.340 0.001 0.000 0.239 325 R C 1.309 177.704 176.300 0.160 0.000 1.137 325 R CA 1.772 57.906 56.100 0.058 0.000 0.943 325 R CB -0.347 29.983 30.300 0.049 0.000 0.850 325 R HN 0.646 nan 8.270 nan 0.000 0.433 326 F N -0.419 119.459 119.950 -0.120 0.000 2.236 326 F HA -0.176 4.351 4.527 0.001 0.000 0.302 326 F C 1.293 176.836 175.800 -0.428 0.000 1.073 326 F CA 0.898 58.684 58.000 -0.357 0.000 1.336 326 F CB -0.713 37.855 39.000 -0.721 0.000 1.040 326 F HN 0.139 nan 8.300 nan 0.000 0.507 327 Y N -1.107 119.407 120.300 0.356 0.000 2.531 327 Y HA 0.255 4.805 4.550 0.001 0.000 0.249 327 Y C 1.067 177.176 175.900 0.348 0.000 1.168 327 Y CA -0.817 57.488 58.100 0.342 0.000 1.226 327 Y CB -0.215 38.370 38.460 0.209 0.000 1.177 327 Y HN -0.215 nan 8.280 nan 0.000 0.527 328 R N 2.165 122.835 120.500 0.283 0.000 2.298 328 R HA 0.254 4.594 4.340 0.001 0.000 0.310 328 R C 0.348 176.544 176.300 -0.174 0.000 1.068 328 R CA -0.021 56.120 56.100 0.068 0.000 0.957 328 R CB 0.525 30.829 30.300 0.008 0.000 1.003 328 R HN 0.261 nan 8.270 nan 0.000 0.454 329 S N 4.343 119.787 115.700 -0.427 0.000 2.600 329 S HA 0.184 4.654 4.470 0.001 0.000 0.265 329 S C -1.881 172.243 174.600 -0.793 0.000 1.325 329 S CA -1.201 56.356 58.200 -1.071 0.000 1.002 329 S CB 1.192 64.021 63.200 -0.619 0.000 0.921 329 S HN 0.516 nan 8.310 nan 0.000 0.554 330 P HA -0.090 nan 4.420 nan 0.000 0.219 330 P C 1.585 178.704 177.300 -0.303 0.000 1.150 330 P CA 0.982 63.773 63.100 -0.515 0.000 0.814 330 P CB -0.067 31.422 31.700 -0.351 0.000 0.787 331 E N 0.004 120.055 120.200 -0.247 0.000 2.110 331 E HA -0.103 4.247 4.350 0.001 0.000 0.193 331 E C 1.846 178.414 176.600 -0.053 0.000 0.988 331 E CA 1.331 57.667 56.400 -0.106 0.000 0.804 331 E CB -1.468 28.216 29.700 -0.028 0.000 0.745 331 E HN 0.107 nan 8.360 nan 0.000 0.458 332 V N 1.730 121.577 119.914 -0.111 0.000 2.379 332 V HA -0.176 3.945 4.120 0.001 0.000 0.245 332 V C 2.687 178.758 176.094 -0.039 0.000 1.044 332 V CA 1.169 63.424 62.300 -0.075 0.000 1.036 332 V CB -0.563 31.139 31.823 -0.203 0.000 0.664 332 V HN 0.127 nan 8.190 nan 0.000 0.453 333 L N -0.573 120.590 121.223 -0.101 0.000 2.127 333 L HA -0.178 4.163 4.340 0.001 0.000 0.211 333 L C 2.077 179.011 176.870 0.106 0.000 1.089 333 L CA 1.509 56.325 54.840 -0.040 0.000 0.757 333 L CB -0.327 41.593 42.059 -0.233 0.000 0.899 333 L HN 0.312 nan 8.230 nan 0.000 0.434 334 L N -0.745 120.500 121.223 0.037 0.000 2.592 334 L HA 0.180 4.520 4.340 0.001 0.000 0.227 334 L C 1.272 178.196 176.870 0.089 0.000 1.127 334 L CA 0.313 55.222 54.840 0.115 0.000 0.884 334 L CB -0.249 41.813 42.059 0.004 0.000 1.065 334 L HN 0.393 nan 8.230 nan 0.000 0.457 335 G N 0.663 109.512 108.800 0.082 0.000 2.246 335 G HA2 -0.298 3.663 3.960 0.001 0.000 0.273 335 G HA3 -0.298 3.663 3.960 0.001 0.000 0.273 335 G C 0.119 175.065 174.900 0.077 0.000 1.055 335 G CA 0.190 45.341 45.100 0.086 0.000 0.851 335 G HN 0.264 nan 8.290 nan 0.000 0.500 336 M N -0.306 119.342 119.600 0.079 0.000 2.573 336 M HA 0.439 4.919 4.480 0.001 0.000 0.309 336 M C -2.050 174.316 176.300 0.109 0.000 1.202 336 M CA -2.136 53.202 55.300 0.064 0.000 0.975 336 M CB 0.917 33.535 32.600 0.029 0.000 1.600 336 M HN -0.103 nan 8.290 nan 0.000 0.479 337 P HA 0.081 nan 4.420 nan 0.000 0.269 337 P C -1.779 175.557 177.300 0.059 0.000 1.209 337 P CA 0.240 63.320 63.100 -0.033 0.000 0.776 337 P CB 0.141 31.810 31.700 -0.052 0.000 0.876 338 Y N -0.189 120.123 120.300 0.020 0.000 2.609 338 Y HA 0.822 5.372 4.550 0.001 0.000 0.342 338 Y C -0.540 175.383 175.900 0.038 0.000 1.058 338 Y CA -1.219 56.896 58.100 0.025 0.000 1.055 338 Y CB 1.292 39.766 38.460 0.024 0.000 1.292 338 Y HN 0.407 nan 8.280 nan 0.000 0.476 339 D N 0.234 120.804 120.400 0.283 0.000 3.158 339 D HA 0.180 4.821 4.640 0.001 0.000 0.314 339 D C 0.079 176.500 176.300 0.201 0.000 1.308 339 D CA -0.636 53.476 54.000 0.186 0.000 1.001 339 D CB 0.291 41.151 40.800 0.100 0.000 1.389 339 D HN 0.450 nan 8.370 nan 0.000 0.595 340 L N 0.417 121.729 121.223 0.148 0.000 2.265 340 L HA 0.147 4.487 4.340 0.001 0.000 0.215 340 L C 2.455 179.414 176.870 0.148 0.000 1.117 340 L CA 1.831 56.757 54.840 0.143 0.000 0.782 340 L CB -1.114 41.014 42.059 0.115 0.000 0.914 340 L HN 0.641 nan 8.230 nan 0.000 0.441 341 A N 0.209 123.119 122.820 0.149 0.000 2.070 341 A HA -0.183 4.138 4.320 0.001 0.000 0.220 341 A C 2.228 179.920 177.584 0.180 0.000 1.159 341 A CA 1.612 53.744 52.037 0.159 0.000 0.656 341 A CB -0.913 18.176 19.000 0.148 0.000 0.800 341 A HN 0.589 nan 8.150 nan 0.000 0.453 342 I N -2.862 117.802 120.570 0.157 0.000 2.394 342 I HA -0.177 3.993 4.170 0.001 0.000 0.251 342 I C 1.333 177.562 176.117 0.187 0.000 1.136 342 I CA 2.022 63.403 61.300 0.134 0.000 1.425 342 I CB -0.496 37.512 38.000 0.013 0.000 1.079 342 I HN 0.011 nan 8.210 nan 0.000 0.425 343 D N 1.168 121.663 120.400 0.160 0.000 2.144 343 D HA -0.175 4.466 4.640 0.001 0.000 0.200 343 D C 2.048 178.440 176.300 0.154 0.000 0.978 343 D CA 1.484 55.569 54.000 0.143 0.000 0.833 343 D CB -0.183 40.691 40.800 0.123 0.000 0.961 343 D HN 0.385 nan 8.370 nan 0.000 0.470 344 M N -0.023 119.678 119.600 0.169 0.000 2.175 344 M HA -0.101 4.380 4.480 0.001 0.000 0.264 344 M C 1.869 178.268 176.300 0.166 0.000 1.063 344 M CA 1.171 56.560 55.300 0.149 0.000 1.119 344 M CB -0.454 32.236 32.600 0.149 0.000 1.377 344 M HN 0.214 nan 8.290 nan 0.000 0.415 345 W N 0.382 121.717 121.300 0.058 0.000 2.318 345 W HA -0.224 4.436 4.660 0.001 0.000 0.313 345 W C 1.903 178.481 176.519 0.098 0.000 1.221 345 W CA 2.095 59.477 57.345 0.062 0.000 1.266 345 W CB -0.958 28.533 29.460 0.052 0.000 1.150 345 W HN 0.261 nan 8.180 nan 0.000 0.496 346 S N 1.267 117.169 115.700 0.336 0.000 2.370 346 S HA -0.246 4.225 4.470 0.001 0.000 0.226 346 S C 1.728 176.394 174.600 0.111 0.000 1.033 346 S CA 1.625 59.991 58.200 0.276 0.000 1.011 346 S CB -0.930 62.395 63.200 0.207 0.000 0.852 346 S HN 0.289 nan 8.310 nan 0.000 0.457 347 L N 2.143 123.401 121.223 0.058 0.000 2.083 347 L HA 0.038 4.379 4.340 0.001 0.000 0.209 347 L C 2.180 179.044 176.870 -0.009 0.000 1.083 347 L CA 1.942 56.797 54.840 0.025 0.000 0.752 347 L CB -1.269 40.814 42.059 0.041 0.000 0.899 347 L HN 0.287 nan 8.230 nan 0.000 0.433 348 G N -1.261 107.482 108.800 -0.094 0.000 2.418 348 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 348 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 348 G C 1.564 176.338 174.900 -0.210 0.000 1.158 348 G CA 0.941 45.919 45.100 -0.203 0.000 0.771 348 G HN 0.535 nan 8.290 nan 0.000 0.545 349 C N 0.356 119.534 119.300 -0.203 0.000 2.429 349 C HA 0.038 4.498 4.460 0.001 0.000 0.277 349 C C 2.821 177.855 174.990 0.073 0.000 1.262 349 C CA 0.426 59.382 59.018 -0.104 0.000 1.733 349 C CB -1.013 26.770 27.740 0.072 0.000 2.010 349 C HN 0.466 nan 8.230 nan 0.000 0.483 350 I N 0.662 121.314 120.570 0.137 0.000 2.179 350 I HA -0.216 3.954 4.170 0.001 0.000 0.242 350 I C 2.410 178.613 176.117 0.145 0.000 1.088 350 I CA 1.603 62.989 61.300 0.143 0.000 1.357 350 I CB -0.400 37.620 38.000 0.033 0.000 1.051 350 I HN 0.317 nan 8.210 nan 0.000 0.409 351 L N -0.253 121.051 121.223 0.135 0.000 2.046 351 L HA -0.192 4.148 4.340 0.001 0.000 0.208 351 L C 2.563 179.626 176.870 0.322 0.000 1.077 351 L CA 0.944 55.932 54.840 0.247 0.000 0.747 351 L CB -0.647 41.579 42.059 0.279 0.000 0.896 351 L HN 0.088 nan 8.230 nan 0.000 0.432 352 V N 0.022 120.033 119.914 0.161 0.000 2.295 352 V HA -0.312 3.809 4.120 0.001 0.000 0.246 352 V C 2.499 178.698 176.094 0.176 0.000 1.049 352 V CA 2.130 64.522 62.300 0.152 0.000 1.024 352 V CB -0.508 31.261 31.823 -0.089 0.000 0.648 352 V HN 0.532 nan 8.190 nan 0.000 0.447 353 E N -0.445 119.833 120.200 0.130 0.000 2.153 353 E HA -0.244 4.107 4.350 0.001 0.000 0.194 353 E C 2.250 178.968 176.600 0.198 0.000 0.988 353 E CA 1.264 57.755 56.400 0.150 0.000 0.811 353 E CB -0.054 29.761 29.700 0.192 0.000 0.746 353 E HN 0.358 nan 8.360 nan 0.000 0.466 354 M N -0.015 119.724 119.600 0.232 0.000 2.159 354 M HA -0.127 4.354 4.480 0.001 0.000 0.263 354 M C 2.063 178.519 176.300 0.260 0.000 1.063 354 M CA 1.583 57.034 55.300 0.252 0.000 1.110 354 M CB -1.076 31.709 32.600 0.309 0.000 1.374 354 M HN 0.263 nan 8.290 nan 0.000 0.411 355 H N -0.029 119.136 119.070 0.158 0.000 2.431 355 H HA 0.016 4.573 4.556 0.001 0.000 0.295 355 H C 1.930 177.332 175.328 0.123 0.000 1.038 355 H CA 2.078 58.203 56.048 0.128 0.000 1.360 355 H CB 0.175 30.010 29.762 0.123 0.000 1.433 355 H HN 0.399 nan 8.280 nan 0.000 0.536 356 T N -3.447 111.152 114.554 0.075 0.000 3.067 356 T HA 0.168 4.518 4.350 0.001 0.000 0.257 356 T C 1.788 176.497 174.700 0.016 0.000 1.105 356 T CA 0.735 62.823 62.100 -0.019 0.000 1.104 356 T CB -0.263 68.609 68.868 0.007 0.000 0.925 356 T HN 0.535 nan 8.240 nan 0.000 0.498 357 G N 0.773 109.626 108.800 0.087 0.000 2.159 357 G HA2 -0.244 3.716 3.960 0.001 0.000 0.256 357 G HA3 -0.244 3.716 3.960 0.001 0.000 0.256 357 G C -0.188 174.832 174.900 0.200 0.000 0.977 357 G CA 0.354 45.554 45.100 0.167 0.000 0.652 357 G HN 0.910 nan 8.290 nan 0.000 0.531 358 E N 0.281 120.546 120.200 0.109 0.000 2.331 358 E HA 0.553 4.903 4.350 0.001 0.000 0.275 358 E C -2.884 173.719 176.600 0.005 0.000 0.895 358 E CA -2.433 53.986 56.400 0.032 0.000 0.753 358 E CB 2.382 32.066 29.700 -0.026 0.000 1.216 358 E HN 0.032 nan 8.360 nan 0.000 0.434 359 P HA -0.008 nan 4.420 nan 0.000 0.268 359 P C 0.418 177.568 177.300 -0.250 0.000 1.205 359 P CA -0.264 62.769 63.100 -0.111 0.000 0.771 359 P CB 0.636 32.169 31.700 -0.278 0.000 0.858 360 L N 3.512 124.540 121.223 -0.325 0.000 1.994 360 L HA 0.063 4.403 4.340 0.001 0.000 0.208 360 L C 0.342 176.820 176.870 -0.653 0.000 1.071 360 L CA 2.000 56.489 54.840 -0.585 0.000 0.745 360 L CB -0.705 40.820 42.059 -0.890 0.000 0.892 360 L HN 0.180 nan 8.230 nan 0.000 0.431 361 F N 0.014 119.832 119.950 -0.220 0.000 2.443 361 F HA 0.356 4.884 4.527 0.001 0.000 0.369 361 F C 0.422 175.968 175.800 -0.423 0.000 1.090 361 F CA -1.043 56.830 58.000 -0.213 0.000 1.129 361 F CB 0.325 39.277 39.000 -0.080 0.000 1.367 361 F HN -0.016 nan 8.300 nan 0.000 0.465 362 S N 0.689 116.147 115.700 -0.404 0.000 3.681 362 S HA 0.533 5.004 4.470 0.001 0.000 0.203 362 S C 0.456 174.854 174.600 -0.336 0.000 1.408 362 S CA -0.652 56.966 58.200 -0.971 0.000 0.942 362 S CB 0.086 62.793 63.200 -0.821 0.000 1.437 362 S HN 0.652 nan 8.310 nan 0.000 0.482 363 G N 0.785 109.572 108.800 -0.023 0.000 2.403 363 G HA2 0.511 4.472 3.960 0.001 0.000 0.259 363 G HA3 0.511 4.472 3.960 0.001 0.000 0.259 363 G C 0.846 175.915 174.900 0.281 0.000 1.244 363 G CA -0.450 44.745 45.100 0.158 0.000 0.849 363 G HN 0.790 nan 8.290 nan 0.000 0.532 364 A N 2.369 125.300 122.820 0.185 0.000 2.123 364 A HA 0.249 4.570 4.320 0.001 0.000 0.214 364 A C 1.103 178.763 177.584 0.126 0.000 1.152 364 A CA 1.189 53.322 52.037 0.161 0.000 0.728 364 A CB -0.324 18.743 19.000 0.113 0.000 0.814 364 A HN 0.920 nan 8.150 nan 0.000 0.464 365 N N -3.158 115.617 118.700 0.124 0.000 3.179 365 N HA 0.151 4.891 4.740 0.001 0.000 0.250 365 N C -0.116 175.460 175.510 0.111 0.000 1.507 365 N CA -0.317 52.794 53.050 0.102 0.000 0.883 365 N CB 0.107 38.643 38.487 0.083 0.000 1.435 365 N HN -0.071 nan 8.380 nan 0.000 0.532 366 E N -0.485 119.785 120.200 0.117 0.000 2.110 366 E HA -0.109 4.242 4.350 0.001 0.000 0.193 366 E C 1.225 177.970 176.600 0.241 0.000 0.988 366 E CA 1.449 57.947 56.400 0.163 0.000 0.804 366 E CB -0.080 29.749 29.700 0.215 0.000 0.745 366 E HN 0.384 nan 8.360 nan 0.000 0.458 367 V N 1.512 121.570 119.914 0.240 0.000 2.295 367 V HA -0.264 3.856 4.120 0.001 0.000 0.246 367 V C 2.106 178.249 176.094 0.081 0.000 1.049 367 V CA 2.195 64.635 62.300 0.234 0.000 1.024 367 V CB -0.486 31.408 31.823 0.119 0.000 0.648 367 V HN 0.244 nan 8.190 nan 0.000 0.447 368 D N -0.701 119.760 120.400 0.102 0.000 2.144 368 D HA -0.225 4.415 4.640 0.001 0.000 0.199 368 D C 2.146 178.454 176.300 0.013 0.000 0.984 368 D CA 1.443 55.513 54.000 0.117 0.000 0.834 368 D CB -0.066 40.837 40.800 0.172 0.000 0.955 368 D HN 0.396 nan 8.370 nan 0.000 0.465 369 Q N -0.521 119.287 119.800 0.013 0.000 2.050 369 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 369 Q C 1.987 177.875 176.000 -0.188 0.000 0.980 369 Q CA 1.567 57.350 55.803 -0.033 0.000 0.840 369 Q CB -0.469 28.275 28.738 0.009 0.000 0.898 369 Q HN 0.338 nan 8.270 nan 0.000 0.424 370 M N 0.217 119.642 119.600 -0.291 0.000 2.132 370 M HA -0.096 4.384 4.480 0.001 0.000 0.263 370 M C 1.402 177.463 176.300 -0.399 0.000 1.065 370 M CA 1.646 56.657 55.300 -0.481 0.000 1.122 370 M CB -0.511 31.505 32.600 -0.975 0.000 1.365 370 M HN 0.248 nan 8.290 nan 0.000 0.411 371 N N 0.138 118.582 118.700 -0.426 0.000 2.149 371 N HA -0.188 4.553 4.740 0.001 0.000 0.188 371 N C 1.660 176.900 175.510 -0.451 0.000 1.019 371 N CA 1.535 54.207 53.050 -0.630 0.000 0.857 371 N CB -0.197 37.467 38.487 -1.372 0.000 0.997 371 N HN 0.483 nan 8.380 nan 0.000 0.426 372 K N 0.693 120.936 120.400 -0.261 0.000 2.097 372 K HA 0.032 4.353 4.320 0.001 0.000 0.205 372 K C 2.119 178.677 176.600 -0.070 0.000 1.050 372 K CA 0.633 56.901 56.287 -0.032 0.000 0.938 372 K CB 0.001 32.562 32.500 0.101 0.000 0.718 372 K HN 0.136 nan 8.250 nan 0.000 0.442 373 I N 0.406 120.728 120.570 -0.413 0.000 2.226 373 I HA -0.261 3.909 4.170 0.001 0.000 0.245 373 I C 2.008 178.020 176.117 -0.175 0.000 1.100 373 I CA 0.989 61.853 61.300 -0.726 0.000 1.374 373 I CB -0.180 37.428 38.000 -0.654 0.000 1.057 373 I HN -0.069 nan 8.210 nan 0.000 0.413 374 V N 0.663 120.526 119.914 -0.085 0.000 2.626 374 V HA -0.236 3.885 4.120 0.001 0.000 0.252 374 V C 2.294 178.421 176.094 0.054 0.000 1.067 374 V CA 1.631 63.954 62.300 0.039 0.000 1.081 374 V CB -0.690 31.155 31.823 0.036 0.000 0.686 374 V HN 0.440 nan 8.190 nan 0.000 0.468 375 E N -0.175 120.049 120.200 0.039 0.000 2.118 375 E HA -0.180 4.170 4.350 0.001 0.000 0.195 375 E C 2.180 178.847 176.600 0.112 0.000 0.992 375 E CA 1.610 58.065 56.400 0.091 0.000 0.804 375 E CB -0.088 29.687 29.700 0.124 0.000 0.741 375 E HN 0.508 nan 8.360 nan 0.000 0.458 376 V N 0.390 120.396 119.914 0.152 0.000 2.575 376 V HA -0.079 4.041 4.120 0.001 0.000 0.242 376 V C 1.869 178.028 176.094 0.110 0.000 1.045 376 V CA 1.024 63.416 62.300 0.153 0.000 1.065 376 V CB 0.024 32.008 31.823 0.269 0.000 0.717 376 V HN 0.196 nan 8.190 nan 0.000 0.467 377 L N -0.414 120.875 121.223 0.110 0.000 2.693 377 L HA 0.575 4.915 4.340 0.001 0.000 0.235 377 L C 1.032 178.014 176.870 0.188 0.000 1.127 377 L CA 0.569 55.458 54.840 0.081 0.000 0.914 377 L CB 0.176 42.179 42.059 -0.093 0.000 1.193 377 L HN 0.497 nan 8.230 nan 0.000 0.502 378 G N 0.862 109.768 108.800 0.176 0.000 2.757 378 G HA2 -0.175 3.786 3.960 0.001 0.000 0.638 378 G HA3 -0.175 3.786 3.960 0.001 0.000 0.638 378 G C -0.455 174.537 174.900 0.152 0.000 1.344 378 G CA -0.992 44.200 45.100 0.153 0.000 0.855 378 G HN -0.113 nan 8.290 nan 0.000 0.537 379 I N 1.915 122.501 120.570 0.026 0.000 2.648 379 I HA 0.199 4.369 4.170 0.001 0.000 0.284 379 I C -1.298 174.565 176.117 -0.422 0.000 1.153 379 I CA -1.334 59.873 61.300 -0.156 0.000 1.426 379 I CB 0.339 38.257 38.000 -0.136 0.000 1.381 379 I HN 0.266 nan 8.210 nan 0.000 0.571 380 P HA 0.162 nan 4.420 nan 0.000 0.270 380 P C -2.473 174.402 177.300 -0.708 0.000 1.223 380 P CA -0.913 61.475 63.100 -1.187 0.000 0.785 380 P CB -0.376 30.534 31.700 -1.316 0.000 0.923 381 P HA -0.025 nan 4.420 nan 0.000 0.266 381 P C 0.486 177.535 177.300 -0.419 0.000 1.195 381 P CA 0.310 63.192 63.100 -0.363 0.000 0.768 381 P CB 0.249 31.733 31.700 -0.359 0.000 0.838 382 A N 3.386 126.112 122.820 -0.156 0.000 1.978 382 A HA -0.244 4.076 4.320 0.001 0.000 0.220 382 A C 1.929 179.499 177.584 -0.024 0.000 1.170 382 A CA 1.760 53.805 52.037 0.013 0.000 0.636 382 A CB -1.561 17.573 19.000 0.224 0.000 0.810 382 A HN 0.809 nan 8.150 nan 0.000 0.448 383 H N -1.057 117.996 119.070 -0.028 0.000 2.457 383 H HA 0.032 4.589 4.556 0.001 0.000 0.294 383 H C 1.887 177.179 175.328 -0.059 0.000 1.064 383 H CA 1.316 57.354 56.048 -0.016 0.000 1.330 383 H CB -0.462 29.294 29.762 -0.009 0.000 1.395 383 H HN 0.499 nan 8.280 nan 0.000 0.541 384 I N 0.993 121.181 120.570 -0.635 0.000 2.193 384 I HA -0.209 3.961 4.170 0.001 0.000 0.240 384 I C 2.732 178.635 176.117 -0.356 0.000 1.084 384 I CA 0.679 61.717 61.300 -0.436 0.000 1.365 384 I CB -0.208 37.477 38.000 -0.526 0.000 1.064 384 I HN 0.145 nan 8.210 nan 0.000 0.410 385 L N 0.547 121.440 121.223 -0.550 0.000 2.127 385 L HA -0.249 4.091 4.340 0.001 0.000 0.211 385 L C 1.944 178.593 176.870 -0.368 0.000 1.089 385 L CA 1.188 55.571 54.840 -0.761 0.000 0.757 385 L CB -0.723 40.330 42.059 -1.678 0.000 0.899 385 L HN 0.289 nan 8.230 nan 0.000 0.434 386 D N -0.566 119.827 120.400 -0.013 0.000 2.264 386 D HA -0.139 4.502 4.640 0.001 0.000 0.208 386 D C 2.171 178.531 176.300 0.101 0.000 0.966 386 D CA 0.854 54.986 54.000 0.219 0.000 0.864 386 D CB 0.049 40.987 40.800 0.231 0.000 0.933 386 D HN 0.358 nan 8.370 nan 0.000 0.499 387 Q N -0.286 119.523 119.800 0.016 0.000 2.384 387 Q HA 0.246 4.586 4.340 0.001 0.000 0.207 387 Q C 0.429 176.425 176.000 -0.006 0.000 0.904 387 Q CA 0.015 55.826 55.803 0.013 0.000 0.933 387 Q CB 0.452 29.196 28.738 0.010 0.000 1.077 387 Q HN 0.092 nan 8.270 nan 0.000 0.522 388 A N 2.835 125.627 122.820 -0.047 0.000 2.396 388 A HA 0.323 4.643 4.320 0.001 0.000 0.279 388 A C -1.524 176.066 177.584 0.010 0.000 1.165 388 A CA -1.063 50.952 52.037 -0.037 0.000 0.824 388 A CB 0.327 19.272 19.000 -0.092 0.000 1.100 388 A HN -0.052 nan 8.150 nan 0.000 0.516 389 P HA -0.131 nan 4.420 nan 0.000 0.216 389 P C 0.534 177.854 177.300 0.034 0.000 1.150 389 P CA 1.424 64.544 63.100 0.032 0.000 0.837 389 P CB 0.149 31.865 31.700 0.027 0.000 0.786 390 K N -0.923 119.505 120.400 0.046 0.000 2.500 390 K HA 0.338 4.659 4.320 0.001 0.000 0.206 390 K C 1.570 178.205 176.600 0.059 0.000 1.034 390 K CA -0.016 56.285 56.287 0.023 0.000 1.179 390 K CB -0.038 32.487 32.500 0.042 0.000 0.884 390 K HN -0.016 nan 8.250 nan 0.000 0.493 391 A N 1.747 124.620 122.820 0.088 0.000 1.908 391 A HA -0.176 4.144 4.320 0.001 0.000 0.218 391 A C 1.848 179.547 177.584 0.190 0.000 1.181 391 A CA 1.263 53.376 52.037 0.126 0.000 0.627 391 A CB -0.118 18.813 19.000 -0.114 0.000 0.818 391 A HN 0.193 nan 8.150 nan 0.000 0.445 392 R N -0.274 120.303 120.500 0.128 0.000 2.323 392 R HA 0.023 4.364 4.340 0.001 0.000 0.198 392 R C 1.719 177.961 176.300 -0.095 0.000 0.988 392 R CA 0.672 56.837 56.100 0.108 0.000 1.041 392 R CB -0.376 29.988 30.300 0.107 0.000 0.926 392 R HN 0.608 nan 8.270 nan 0.000 0.476 393 K N 0.176 120.383 120.400 -0.322 0.000 2.097 393 K HA -0.081 4.239 4.320 0.001 0.000 0.205 393 K C 0.852 177.004 176.600 -0.747 0.000 1.050 393 K CA 1.319 57.217 56.287 -0.649 0.000 0.938 393 K CB 0.168 32.022 32.500 -1.076 0.000 0.718 393 K HN 0.085 nan 8.250 nan 0.000 0.442 394 F N -1.654 118.148 119.950 -0.246 0.000 2.667 394 F HA 0.278 4.806 4.527 0.001 0.000 0.288 394 F C 0.400 175.785 175.800 -0.690 0.000 1.086 394 F CA -0.640 57.017 58.000 -0.572 0.000 1.297 394 F CB 0.282 38.683 39.000 -0.997 0.000 1.059 394 F HN -0.230 nan 8.300 nan 0.000 0.624 395 F N 0.766 120.829 119.950 0.187 0.000 2.593 395 F HA 0.511 5.038 4.527 0.001 0.000 0.320 395 F C -0.083 175.931 175.800 0.356 0.000 1.060 395 F CA -1.589 56.549 58.000 0.230 0.000 0.940 395 F CB 1.503 40.586 39.000 0.138 0.000 1.268 395 F HN -0.123 nan 8.300 nan 0.000 0.475 396 E N 0.040 120.571 120.200 0.551 0.000 2.359 396 E HA 0.537 4.887 4.350 0.001 0.000 0.266 396 E C -1.661 175.042 176.600 0.171 0.000 0.920 396 E CA -1.325 55.283 56.400 0.347 0.000 0.788 396 E CB 2.626 32.417 29.700 0.153 0.000 1.279 396 E HN 0.453 nan 8.360 nan 0.000 0.438 397 K N 1.672 121.931 120.400 -0.234 0.000 2.213 397 K HA 0.356 4.676 4.320 0.001 0.000 0.270 397 K C -0.453 176.014 176.600 -0.221 0.000 1.002 397 K CA -0.564 55.439 56.287 -0.474 0.000 0.868 397 K CB 1.012 33.022 32.500 -0.817 0.000 1.093 397 K HN 0.450 nan 8.250 nan 0.000 0.454 398 L N 4.774 125.906 121.223 -0.151 0.000 2.475 398 L HA 0.178 4.518 4.340 0.001 0.000 0.253 398 L C -1.283 175.525 176.870 -0.105 0.000 1.198 398 L CA -1.704 53.084 54.840 -0.086 0.000 0.814 398 L CB 0.394 42.426 42.059 -0.045 0.000 1.134 398 L HN 0.579 nan 8.230 nan 0.000 0.478 399 P HA -0.130 nan 4.420 nan 0.000 0.225 399 P C 0.327 177.584 177.300 -0.071 0.000 1.148 399 P CA 0.833 63.892 63.100 -0.069 0.000 0.779 399 P CB -0.144 31.529 31.700 -0.046 0.000 0.780 400 D N -1.829 118.530 120.400 -0.067 0.000 2.336 400 D HA 0.105 4.746 4.640 0.001 0.000 0.229 400 D C 1.507 177.755 176.300 -0.086 0.000 1.061 400 D CA 0.542 54.505 54.000 -0.062 0.000 0.875 400 D CB -0.869 39.907 40.800 -0.041 0.000 0.904 400 D HN 0.216 nan 8.370 nan 0.000 0.525 401 G N 0.108 108.826 108.800 -0.137 0.000 2.225 401 G HA2 -0.306 3.655 3.960 0.001 0.000 0.254 401 G HA3 -0.306 3.655 3.960 0.001 0.000 0.254 401 G C 0.614 175.368 174.900 -0.243 0.000 0.988 401 G CA 0.524 45.506 45.100 -0.197 0.000 0.625 401 G HN 0.794 nan 8.290 nan 0.000 0.527 402 T N -1.758 112.707 114.554 -0.148 0.000 2.900 402 T HA 0.412 4.763 4.350 0.001 0.000 0.307 402 T C 0.159 174.787 174.700 -0.120 0.000 1.065 402 T CA 0.022 62.072 62.100 -0.084 0.000 1.105 402 T CB 1.162 70.024 68.868 -0.010 0.000 0.979 402 T HN 0.372 nan 8.240 nan 0.000 0.544 403 W N 1.831 123.100 121.300 -0.052 0.000 2.417 403 W HA 0.552 5.212 4.660 0.001 0.000 0.317 403 W C 0.220 176.728 176.519 -0.019 0.000 1.121 403 W CA -0.470 56.839 57.345 -0.059 0.000 1.208 403 W CB 1.168 30.519 29.460 -0.182 0.000 1.253 403 W HN 0.714 nan 8.180 nan 0.000 0.533 404 N N 1.371 120.292 118.700 0.369 0.000 2.405 404 N HA 0.482 5.223 4.740 0.001 0.000 0.285 404 N C -1.183 174.596 175.510 0.449 0.000 1.262 404 N CA -0.865 52.367 53.050 0.303 0.000 0.773 404 N CB 1.445 40.043 38.487 0.185 0.000 1.490 404 N HN 0.200 nan 8.380 nan 0.000 0.486 405 L N 1.174 122.609 121.223 0.355 0.000 2.485 405 L HA 0.130 4.470 4.340 0.001 0.000 0.275 405 L C 0.472 177.428 176.870 0.144 0.000 1.207 405 L CA 0.307 55.288 54.840 0.234 0.000 0.855 405 L CB 0.375 42.503 42.059 0.116 0.000 1.114 405 L HN 0.324 nan 8.230 nan 0.000 0.485 406 K N 3.719 124.155 120.400 0.060 0.000 2.339 406 K HA 0.160 4.480 4.320 0.001 0.000 0.286 406 K C -0.700 175.925 176.600 0.042 0.000 1.050 406 K CA -0.622 55.694 56.287 0.047 0.000 0.956 406 K CB 0.660 33.167 32.500 0.012 0.000 0.990 406 K HN 0.271 nan 8.250 nan 0.000 0.475 407 K N 2.950 123.385 120.400 0.059 0.000 2.234 407 K HA 0.181 4.501 4.320 0.001 0.000 0.277 407 K C 0.145 176.777 176.600 0.053 0.000 1.038 407 K CA -0.361 55.969 56.287 0.072 0.000 0.888 407 K CB 1.129 33.672 32.500 0.071 0.000 1.091 407 K HN 0.512 nan 8.250 nan 0.000 0.467 414 E N 3.333 123.305 120.200 -0.379 0.000 2.222 414 E HA 0.386 4.736 4.350 0.001 0.000 0.267 414 E C -1.007 175.380 176.600 -0.356 0.000 0.884 414 E CA -0.808 55.430 56.400 -0.269 0.000 0.764 414 E CB 1.855 31.493 29.700 -0.103 0.000 1.169 414 E HN 0.393 nan 8.360 nan 0.000 0.413 415 Y N 0.982 121.293 120.300 0.018 0.000 2.496 415 Y HA 0.282 4.833 4.550 0.001 0.000 0.331 415 Y C 0.509 176.425 175.900 0.026 0.000 1.140 415 Y CA -0.891 57.222 58.100 0.022 0.000 1.166 415 Y CB 1.000 39.475 38.460 0.025 0.000 1.249 415 Y HN 0.196 nan 8.280 nan 0.000 0.479 416 K N 3.178 123.698 120.400 0.201 0.000 2.448 416 K HA 0.101 4.421 4.320 0.001 0.000 0.278 416 K C -2.461 174.217 176.600 0.131 0.000 1.009 416 K CA -1.426 54.938 56.287 0.128 0.000 0.995 416 K CB -0.176 32.387 32.500 0.104 0.000 0.917 416 K HN 0.295 nan 8.250 nan 0.000 0.481 417 P HA -0.028 nan 4.420 nan 0.000 0.266 417 P C -2.487 174.862 177.300 0.083 0.000 1.186 417 P CA -0.877 62.275 63.100 0.087 0.000 0.767 417 P CB -0.194 31.545 31.700 0.066 0.000 0.820 418 P HA -0.019 nan 4.420 nan 0.000 0.260 418 P C 1.028 178.373 177.300 0.075 0.000 1.172 418 P CA 1.689 64.837 63.100 0.081 0.000 0.760 418 P CB -0.116 31.634 31.700 0.083 0.000 0.773 419 G N 2.610 111.459 108.800 0.081 0.000 2.162 419 G HA2 -0.305 3.655 3.960 0.001 0.000 0.260 419 G HA3 -0.305 3.655 3.960 0.001 0.000 0.260 419 G C 0.862 175.797 174.900 0.058 0.000 0.976 419 G CA 0.708 45.852 45.100 0.073 0.000 0.655 419 G HN 0.617 nan 8.290 nan 0.000 0.533 420 T N -2.819 111.772 114.554 0.060 0.000 3.065 420 T HA 0.291 4.641 4.350 0.001 0.000 0.252 420 T C 1.148 175.877 174.700 0.048 0.000 1.099 420 T CA 0.756 62.886 62.100 0.049 0.000 1.063 420 T CB 0.268 69.165 68.868 0.048 0.000 0.948 420 T HN 0.443 nan 8.240 nan 0.000 0.506 421 R N 2.221 122.756 120.500 0.059 0.000 2.870 421 R HA 0.202 4.542 4.340 0.001 0.000 0.254 421 R C -0.572 175.754 176.300 0.044 0.000 1.392 421 R CA -0.521 55.610 56.100 0.052 0.000 1.322 421 R CB 0.103 30.443 30.300 0.066 0.000 1.205 421 R HN 0.118 nan 8.270 nan 0.000 0.597 422 K N 3.603 124.026 120.400 0.038 0.000 2.368 422 K HA -0.029 4.291 4.320 0.001 0.000 0.282 422 K C 1.118 177.735 176.600 0.027 0.000 1.035 422 K CA -0.215 56.097 56.287 0.041 0.000 0.973 422 K CB 1.191 33.726 32.500 0.058 0.000 0.957 422 K HN 0.393 nan 8.250 nan 0.000 0.474 423 L N 3.197 124.422 121.223 0.004 0.000 2.127 423 L HA -0.222 4.118 4.340 0.001 0.000 0.211 423 L C 2.260 179.121 176.870 -0.014 0.000 1.089 423 L CA 1.934 56.748 54.840 -0.044 0.000 0.757 423 L CB -0.766 41.234 42.059 -0.097 0.000 0.899 423 L HN 0.769 nan 8.230 nan 0.000 0.434 424 H N -0.700 118.335 119.070 -0.058 0.000 2.390 424 H HA -0.185 4.372 4.556 0.001 0.000 0.298 424 H C 1.951 177.245 175.328 -0.058 0.000 1.106 424 H CA 2.573 58.592 56.048 -0.048 0.000 1.297 424 H CB 0.064 29.807 29.762 -0.031 0.000 1.375 424 H HN 0.536 nan 8.280 nan 0.000 0.509 425 N N -1.017 117.717 118.700 0.057 0.000 2.387 425 N HA 0.055 4.796 4.740 0.001 0.000 0.176 425 N C 1.678 177.153 175.510 -0.059 0.000 1.022 425 N CA 0.773 53.820 53.050 -0.004 0.000 0.883 425 N CB 0.268 38.783 38.487 0.046 0.000 1.019 425 N HN 0.252 nan 8.380 nan 0.000 0.435 426 I N 0.920 121.459 120.570 -0.051 0.000 2.208 426 I HA -0.237 3.933 4.170 0.001 0.000 0.245 426 I C 1.551 177.624 176.117 -0.073 0.000 1.097 426 I CA 1.179 62.440 61.300 -0.065 0.000 1.363 426 I CB -0.145 37.808 38.000 -0.077 0.000 1.051 426 I HN 0.158 nan 8.210 nan 0.000 0.413 427 L N 0.426 121.598 121.223 -0.085 0.000 2.478 427 L HA 0.118 4.458 4.340 0.001 0.000 0.223 427 L C 1.360 178.065 176.870 -0.275 0.000 1.140 427 L CA 0.415 55.211 54.840 -0.074 0.000 0.842 427 L CB -0.737 41.324 42.059 0.003 0.000 0.953 427 L HN 0.486 nan 8.230 nan 0.000 0.452 428 G N 0.355 108.989 108.800 -0.277 0.000 2.338 428 G HA2 -0.246 3.715 3.960 0.001 0.000 0.296 428 G HA3 -0.246 3.715 3.960 0.001 0.000 0.296 428 G C 0.798 175.385 174.900 -0.521 0.000 1.040 428 G CA 0.345 45.253 45.100 -0.320 0.000 1.004 428 G HN 0.118 nan 8.290 nan 0.000 0.509 429 V N -0.325 119.235 119.914 -0.591 0.000 2.278 429 V HA -0.211 3.909 4.120 0.001 0.000 0.251 429 V C 2.301 178.221 176.094 -0.289 0.000 1.062 429 V CA 2.536 64.505 62.300 -0.552 0.000 1.038 429 V CB -0.191 31.190 31.823 -0.738 0.000 0.646 429 V HN 0.579 nan 8.190 nan 0.000 0.447 430 E N -0.483 119.594 120.200 -0.205 0.000 2.481 430 E HA 0.069 4.419 4.350 0.001 0.000 0.198 430 E C 1.409 177.979 176.600 -0.050 0.000 1.027 430 E CA 0.853 57.221 56.400 -0.053 0.000 0.900 430 E CB 0.502 30.223 29.700 0.035 0.000 0.993 430 E HN 0.808 nan 8.360 nan 0.000 0.482 431 T N -3.063 111.430 114.554 -0.102 0.000 3.380 431 T HA 0.434 4.784 4.350 0.001 0.000 0.289 431 T C 1.049 175.699 174.700 -0.083 0.000 1.012 431 T CA 0.041 62.098 62.100 -0.072 0.000 0.944 431 T CB 0.536 69.363 68.868 -0.067 0.000 1.172 431 T HN 0.098 nan 8.240 nan 0.000 0.502 432 G N 0.250 109.002 108.800 -0.080 0.000 2.132 432 G HA2 0.308 4.269 3.960 0.001 0.000 0.228 432 G HA3 0.308 4.269 3.960 0.001 0.000 0.228 432 G C 0.821 175.676 174.900 -0.075 0.000 1.000 432 G CA -0.006 45.069 45.100 -0.042 0.000 0.693 432 G HN 1.936 nan 8.290 nan 0.000 0.515 433 G N -1.125 107.539 108.800 -0.227 0.000 2.760 433 G HA2 0.168 4.128 3.960 0.001 0.000 0.246 433 G HA3 0.168 4.128 3.960 0.001 0.000 0.246 433 G C -2.128 172.670 174.900 -0.170 0.000 1.359 433 G CA -0.032 44.922 45.100 -0.244 0.000 0.861 433 G HN 0.924 nan 8.290 nan 0.000 0.541 434 P HA 0.361 nan 4.420 nan 0.000 0.262 434 P C 0.985 178.219 177.300 -0.110 0.000 1.199 434 P CA 1.899 64.925 63.100 -0.123 0.000 0.763 434 P CB 0.526 32.141 31.700 -0.142 0.000 0.790 435 G N 3.515 112.263 108.800 -0.087 0.000 2.233 435 G HA2 -0.188 3.772 3.960 0.001 0.000 0.270 435 G HA3 -0.188 3.772 3.960 0.001 0.000 0.270 435 G C 0.953 175.813 174.900 -0.067 0.000 1.011 435 G CA 0.671 45.729 45.100 -0.069 0.000 0.762 435 G HN 1.020 nan 8.290 nan 0.000 0.511 436 G N -1.186 107.568 108.800 -0.077 0.000 2.155 436 G HA2 -0.362 3.599 3.960 0.001 0.000 0.257 436 G HA3 -0.362 3.599 3.960 0.001 0.000 0.257 436 G C 1.067 175.927 174.900 -0.066 0.000 0.983 436 G CA 1.245 46.306 45.100 -0.065 0.000 0.676 436 G HN 0.936 nan 8.290 nan 0.000 0.528 437 R N -0.652 119.798 120.500 -0.082 0.000 2.307 437 R HA 0.121 4.461 4.340 0.001 0.000 0.199 437 R C 1.766 177.995 176.300 -0.118 0.000 1.000 437 R CA 0.492 56.538 56.100 -0.090 0.000 1.023 437 R CB 0.011 30.252 30.300 -0.099 0.000 0.908 437 R HN 0.184 nan 8.270 nan 0.000 0.473 438 R N 0.183 120.607 120.500 -0.126 0.000 2.472 438 R HA 0.269 4.610 4.340 0.001 0.000 0.279 438 R C -0.002 176.243 176.300 -0.091 0.000 0.953 438 R CA -0.183 55.795 56.100 -0.203 0.000 1.088 438 R CB 0.597 30.683 30.300 -0.357 0.000 1.197 438 R HN 0.001 nan 8.270 nan 0.000 0.536 439 A N 0.678 123.471 122.820 -0.046 0.000 2.567 439 A HA 0.360 4.681 4.320 0.001 0.000 0.240 439 A C 1.298 178.875 177.584 -0.011 0.000 1.053 439 A CA 1.205 53.234 52.037 -0.013 0.000 0.755 439 A CB -0.291 18.699 19.000 -0.017 0.000 0.978 439 A HN 0.580 nan 8.150 nan 0.000 0.507 440 G N 1.214 110.021 108.800 0.012 0.000 2.162 440 G HA2 -0.241 3.719 3.960 0.001 0.000 0.260 440 G HA3 -0.241 3.719 3.960 0.001 0.000 0.260 440 G C 0.092 175.003 174.900 0.018 0.000 0.976 440 G CA 0.685 45.793 45.100 0.013 0.000 0.655 440 G HN 1.127 nan 8.290 nan 0.000 0.533 441 E N 0.844 121.058 120.200 0.023 0.000 2.179 441 E HA 0.614 4.965 4.350 0.001 0.000 0.275 441 E C 0.942 177.613 176.600 0.118 0.000 0.945 441 E CA -0.067 56.355 56.400 0.038 0.000 0.792 441 E CB 0.987 30.665 29.700 -0.038 0.000 1.125 441 E HN 0.417 nan 8.360 nan 0.000 0.397 442 S N 2.208 117.972 115.700 0.107 0.000 2.608 442 S HA 0.433 4.903 4.470 0.001 0.000 0.261 442 S C 1.064 175.742 174.600 0.130 0.000 1.314 442 S CA -0.007 58.247 58.200 0.089 0.000 0.992 442 S CB 1.060 64.280 63.200 0.034 0.000 0.935 442 S HN 1.029 nan 8.310 nan 0.000 0.564 443 G N 0.291 109.085 108.800 -0.010 0.000 2.179 443 G HA2 -0.226 3.734 3.960 0.001 0.000 0.257 443 G HA3 -0.226 3.734 3.960 0.001 0.000 0.257 443 G C -0.120 174.516 174.900 -0.440 0.000 1.010 443 G CA 0.748 45.730 45.100 -0.196 0.000 0.736 443 G HN 1.082 nan 8.290 nan 0.000 0.513 444 H N -0.035 118.974 119.070 -0.101 0.000 2.825 444 H HA 0.400 4.957 4.556 0.001 0.000 0.226 444 H C 0.834 176.137 175.328 -0.042 0.000 1.414 444 H CA 0.110 56.070 56.048 -0.146 0.000 1.198 444 H CB 0.097 29.876 29.762 0.029 0.000 2.013 444 H HN 0.464 nan 8.280 nan 0.000 0.530 445 T N -2.986 111.561 114.554 -0.011 0.000 2.788 445 T HA 0.129 4.479 4.350 0.001 0.000 0.287 445 T C 1.690 176.485 174.700 0.158 0.000 1.007 445 T CA -0.582 61.562 62.100 0.073 0.000 1.005 445 T CB 1.182 70.064 68.868 0.024 0.000 1.012 445 T HN 0.062 nan 8.240 nan 0.000 0.530 446 V N 1.684 121.702 119.914 0.175 0.000 2.295 446 V HA -0.140 3.980 4.120 0.001 0.000 0.246 446 V C 3.113 179.304 176.094 0.161 0.000 1.049 446 V CA 2.390 64.811 62.300 0.202 0.000 1.024 446 V CB -1.657 30.243 31.823 0.129 0.000 0.648 446 V HN 1.093 nan 8.190 nan 0.000 0.447 447 A N -0.119 122.760 122.820 0.097 0.000 1.917 447 A HA -0.310 4.010 4.320 0.001 0.000 0.219 447 A C 1.995 179.622 177.584 0.072 0.000 1.182 447 A CA 2.250 54.332 52.037 0.075 0.000 0.633 447 A CB -0.738 18.288 19.000 0.044 0.000 0.819 447 A HN 0.567 nan 8.150 nan 0.000 0.448 448 D N -1.363 119.047 120.400 0.017 0.000 2.104 448 D HA -0.169 4.471 4.640 0.001 0.000 0.194 448 D C 1.712 177.995 176.300 -0.028 0.000 0.994 448 D CA 1.515 55.488 54.000 -0.046 0.000 0.830 448 D CB -0.438 40.217 40.800 -0.242 0.000 0.959 448 D HN 0.602 nan 8.370 nan 0.000 0.452 449 Y N 0.812 121.151 120.300 0.065 0.000 2.200 449 Y HA -0.047 4.503 4.550 0.001 0.000 0.290 449 Y C 2.498 178.428 175.900 0.050 0.000 1.137 449 Y CA 0.509 58.648 58.100 0.065 0.000 1.163 449 Y CB -0.541 37.938 38.460 0.032 0.000 0.988 449 Y HN -0.049 nan 8.280 nan 0.000 0.518 450 L N -0.289 121.053 121.223 0.197 0.000 2.046 450 L HA -0.253 4.088 4.340 0.001 0.000 0.208 450 L C 2.255 179.190 176.870 0.109 0.000 1.077 450 L CA 1.542 56.465 54.840 0.137 0.000 0.747 450 L CB -0.456 41.680 42.059 0.127 0.000 0.896 450 L HN 0.155 nan 8.230 nan 0.000 0.432 451 K N -0.808 119.673 120.400 0.135 0.000 2.057 451 K HA -0.179 4.142 4.320 0.001 0.000 0.206 451 K C 2.076 178.688 176.600 0.020 0.000 1.050 451 K CA 1.286 57.687 56.287 0.190 0.000 0.935 451 K CB -0.248 32.419 32.500 0.279 0.000 0.715 451 K HN 0.070 nan 8.250 nan 0.000 0.439 452 F N 2.743 122.457 119.950 -0.393 0.000 2.102 452 F HA -0.172 4.355 4.527 0.001 0.000 0.298 452 F C 2.255 177.765 175.800 -0.483 0.000 1.105 452 F CA 1.488 58.944 58.000 -0.906 0.000 1.239 452 F CB -0.250 38.245 39.000 -0.841 0.000 0.991 452 F HN -0.157 nan 8.300 nan 0.000 0.474 453 K N 0.103 120.325 120.400 -0.297 0.000 2.044 453 K HA -0.291 4.029 4.320 0.001 0.000 0.210 453 K C 1.976 178.407 176.600 -0.282 0.000 1.049 453 K CA 2.231 58.332 56.287 -0.309 0.000 0.927 453 K CB -0.619 31.830 32.500 -0.084 0.000 0.713 453 K HN 0.372 nan 8.250 nan 0.000 0.443 454 D N 0.057 120.368 120.400 -0.148 0.000 2.097 454 D HA -0.187 4.454 4.640 0.001 0.000 0.195 454 D C 1.971 178.166 176.300 -0.175 0.000 0.989 454 D CA 0.940 54.908 54.000 -0.053 0.000 0.827 454 D CB -0.028 40.851 40.800 0.132 0.000 0.966 454 D HN 0.176 nan 8.370 nan 0.000 0.456 455 L N 0.432 121.372 121.223 -0.472 0.000 2.012 455 L HA -0.137 4.203 4.340 0.001 0.000 0.210 455 L C 2.010 178.611 176.870 -0.448 0.000 1.073 455 L CA 1.504 55.914 54.840 -0.717 0.000 0.748 455 L CB -0.594 40.903 42.059 -0.937 0.000 0.891 455 L HN 0.198 nan 8.230 nan 0.000 0.431 456 I N -0.731 119.513 120.570 -0.542 0.000 2.286 456 I HA -0.290 3.880 4.170 0.001 0.000 0.248 456 I C 2.542 178.462 176.117 -0.328 0.000 1.115 456 I CA 1.387 62.396 61.300 -0.486 0.000 1.392 456 I CB -1.092 36.511 38.000 -0.661 0.000 1.065 456 I HN 0.321 nan 8.210 nan 0.000 0.418 457 L N -0.047 121.020 121.223 -0.260 0.000 2.141 457 L HA -0.151 4.190 4.340 0.001 0.000 0.209 457 L C 2.741 179.543 176.870 -0.112 0.000 1.094 457 L CA 0.910 55.651 54.840 -0.165 0.000 0.763 457 L CB -0.501 41.494 42.059 -0.106 0.000 0.908 457 L HN 0.168 nan 8.230 nan 0.000 0.437 458 R N -0.233 120.209 120.500 -0.097 0.000 2.115 458 R HA -0.057 4.284 4.340 0.001 0.000 0.230 458 R C 2.093 178.377 176.300 -0.026 0.000 1.111 458 R CA 1.199 57.280 56.100 -0.032 0.000 0.976 458 R CB -0.437 29.866 30.300 0.006 0.000 0.870 458 R HN 0.434 nan 8.270 nan 0.000 0.445 459 M N 0.244 119.791 119.600 -0.089 0.000 2.319 459 M HA -0.043 4.437 4.480 0.001 0.000 0.265 459 M C 1.317 177.568 176.300 -0.082 0.000 1.068 459 M CA 1.211 56.470 55.300 -0.068 0.000 1.118 459 M CB 0.061 32.586 32.600 -0.126 0.000 1.395 459 M HN -0.019 nan 8.290 nan 0.000 0.435 460 L N -0.221 120.896 121.223 -0.177 0.000 2.928 460 L HA 0.176 4.517 4.340 0.001 0.000 0.246 460 L C 0.156 177.020 176.870 -0.009 0.000 1.239 460 L CA -0.544 54.131 54.840 -0.275 0.000 1.035 460 L CB -0.344 41.408 42.059 -0.513 0.000 1.360 460 L HN 0.038 nan 8.230 nan 0.000 0.529 461 D N -0.278 120.162 120.400 0.066 0.000 2.458 461 D HA -0.115 4.525 4.640 0.001 0.000 0.243 461 D C 0.824 177.238 176.300 0.191 0.000 1.146 461 D CA 0.348 54.408 54.000 0.099 0.000 0.877 461 D CB 0.837 41.700 40.800 0.106 0.000 1.176 461 D HN 0.051 nan 8.370 nan 0.000 0.461 462 Y N 1.275 121.663 120.300 0.146 0.000 2.352 462 Y HA -0.091 4.459 4.550 0.001 0.000 0.292 462 Y C 1.063 176.966 175.900 0.005 0.000 1.136 462 Y CA 0.707 58.836 58.100 0.048 0.000 1.227 462 Y CB 0.015 38.449 38.460 -0.042 0.000 0.991 462 Y HN 0.370 nan 8.280 nan 0.000 0.545 463 D N 0.362 120.888 120.400 0.210 0.000 2.347 463 D HA 0.100 4.740 4.640 0.001 0.000 0.235 463 D C -1.973 174.410 176.300 0.138 0.000 1.149 463 D CA -2.439 51.658 54.000 0.161 0.000 0.850 463 D CB 1.464 42.382 40.800 0.196 0.000 1.061 463 D HN 0.010 nan 8.370 nan 0.000 0.487 464 P HA -0.085 nan 4.420 nan 0.000 0.222 464 P C 0.864 178.226 177.300 0.103 0.000 1.147 464 P CA 0.908 64.075 63.100 0.112 0.000 0.790 464 P CB 0.382 32.139 31.700 0.095 0.000 0.780 465 K N -0.659 119.797 120.400 0.095 0.000 2.217 465 K HA -0.017 4.304 4.320 0.001 0.000 0.202 465 K C 1.699 178.339 176.600 0.067 0.000 1.051 465 K CA 1.843 58.174 56.287 0.074 0.000 0.952 465 K CB -0.374 32.163 32.500 0.061 0.000 0.736 465 K HN 0.306 nan 8.250 nan 0.000 0.453 466 T N -2.341 112.259 114.554 0.077 0.000 2.985 466 T HA 0.101 4.451 4.350 0.001 0.000 0.254 466 T C 0.732 175.478 174.700 0.076 0.000 1.021 466 T CA -0.484 61.653 62.100 0.062 0.000 0.957 466 T CB 0.168 69.070 68.868 0.056 0.000 1.047 466 T HN -0.012 nan 8.240 nan 0.000 0.511 467 R N 1.418 121.980 120.500 0.103 0.000 2.566 467 R HA 0.150 4.491 4.340 0.001 0.000 0.273 467 R C 0.076 176.445 176.300 0.114 0.000 0.981 467 R CA -0.166 56.004 56.100 0.116 0.000 1.091 467 R CB -0.016 30.374 30.300 0.151 0.000 0.924 467 R HN 0.493 nan 8.270 nan 0.000 0.411 468 I N 3.501 124.137 120.570 0.110 0.000 2.710 468 I HA -0.096 4.074 4.170 0.001 0.000 0.286 468 I C -0.036 176.186 176.117 0.175 0.000 1.181 468 I CA 0.646 62.030 61.300 0.140 0.000 1.430 468 I CB 0.537 38.617 38.000 0.133 0.000 1.367 468 I HN 0.656 nan 8.210 nan 0.000 0.577 469 Q N 7.566 127.511 119.800 0.242 0.000 2.248 469 Q HA 0.321 4.661 4.340 0.001 0.000 0.263 469 Q C -1.869 174.296 176.000 0.275 0.000 1.007 469 Q CA -1.600 54.357 55.803 0.257 0.000 0.877 469 Q CB 1.390 30.304 28.738 0.293 0.000 1.315 469 Q HN 0.440 nan 8.270 nan 0.000 0.454 470 P HA -0.232 nan 4.420 nan 0.000 0.215 470 P C 0.741 178.119 177.300 0.130 0.000 1.153 470 P CA 1.294 64.487 63.100 0.156 0.000 0.853 470 P CB 0.020 31.799 31.700 0.132 0.000 0.788 471 Y N -1.115 119.183 120.300 -0.003 0.000 2.207 471 Y HA -0.260 4.290 4.550 0.001 0.000 0.287 471 Y C 1.949 177.703 175.900 -0.242 0.000 1.156 471 Y CA 1.692 59.692 58.100 -0.166 0.000 1.182 471 Y CB -0.758 37.523 38.460 -0.298 0.000 0.979 471 Y HN -0.057 nan 8.280 nan 0.000 0.521 472 Y N -1.011 119.408 120.300 0.198 0.000 2.365 472 Y HA 0.087 4.638 4.550 0.001 0.000 0.293 472 Y C 2.524 178.507 175.900 0.138 0.000 1.119 472 Y CA 0.623 58.806 58.100 0.138 0.000 1.203 472 Y CB -0.892 37.688 38.460 0.200 0.000 1.026 472 Y HN 0.174 nan 8.280 nan 0.000 0.549 473 A N 0.549 123.534 122.820 0.276 0.000 1.908 473 A HA -0.190 4.130 4.320 0.001 0.000 0.218 473 A C 2.125 179.927 177.584 0.364 0.000 1.181 473 A CA 1.648 53.861 52.037 0.294 0.000 0.627 473 A CB -1.141 18.001 19.000 0.238 0.000 0.818 473 A HN 0.494 nan 8.150 nan 0.000 0.445 474 L N -0.927 120.360 121.223 0.107 0.000 2.265 474 L HA -0.205 4.135 4.340 0.001 0.000 0.215 474 L C 2.413 179.301 176.870 0.030 0.000 1.117 474 L CA 1.139 55.927 54.840 -0.086 0.000 0.782 474 L CB -0.375 41.532 42.059 -0.253 0.000 0.914 474 L HN 0.530 nan 8.230 nan 0.000 0.441 475 Q N -1.876 117.964 119.800 0.067 0.000 2.360 475 Q HA 0.021 4.361 4.340 0.001 0.000 0.202 475 Q C 0.568 176.690 176.000 0.202 0.000 0.915 475 Q CA -0.172 55.674 55.803 0.071 0.000 0.943 475 Q CB 0.248 28.978 28.738 -0.013 0.000 1.064 475 Q HN 0.431 nan 8.270 nan 0.000 0.511 476 H N 0.749 119.964 119.070 0.243 0.000 2.852 476 H HA -0.023 4.534 4.556 0.001 0.000 0.362 476 H C 1.166 176.584 175.328 0.150 0.000 1.122 476 H CA 0.974 57.136 56.048 0.189 0.000 1.419 476 H CB 1.271 31.141 29.762 0.180 0.000 1.401 476 H HN 0.176 nan 8.280 nan 0.000 0.609 477 S N 4.084 119.656 115.700 -0.215 0.000 2.419 477 S HA -0.204 4.266 4.470 0.001 0.000 0.233 477 S C 1.997 176.662 174.600 0.107 0.000 1.016 477 S CA 0.846 59.016 58.200 -0.049 0.000 0.974 477 S CB -0.524 62.597 63.200 -0.131 0.000 0.786 477 S HN 0.640 nan 8.310 nan 0.000 0.492 478 F N 1.944 121.964 119.950 0.117 0.000 2.307 478 F HA 0.067 4.595 4.527 0.001 0.000 0.301 478 F C 1.023 176.637 175.800 -0.310 0.000 1.076 478 F CA 0.429 58.350 58.000 -0.132 0.000 1.383 478 F CB -0.446 38.398 39.000 -0.261 0.000 1.055 478 F HN 0.202 nan 8.300 nan 0.000 0.526 479 F N 0.165 120.094 119.950 -0.035 0.000 2.727 479 F HA 0.198 4.725 4.527 0.001 0.000 0.302 479 F C 0.895 176.615 175.800 -0.133 0.000 1.097 479 F CA -0.249 57.645 58.000 -0.177 0.000 1.330 479 F CB -0.523 38.435 39.000 -0.070 0.000 1.084 479 F HN -0.368 nan 8.300 nan 0.000 0.578 480 K N 1.515 121.947 120.400 0.053 0.000 2.144 480 K HA 0.459 4.779 4.320 0.001 0.000 0.270 480 K C 0.555 177.134 176.600 -0.035 0.000 1.005 480 K CA -0.191 56.104 56.287 0.014 0.000 0.932 480 K CB 0.615 33.122 32.500 0.011 0.000 1.021 480 K HN 0.071 nan 8.250 nan 0.000 0.462 481 K N 0.000 120.380 120.400 -0.034 0.000 2.780 481 K HA 0.000 4.320 4.320 0.001 0.000 0.191 481 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 481 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 481 K HN 0.000 nan 8.250 nan 0.000 0.543