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 3h10_1_A DATA FIRST_RESID 124 DATA SEQUENCE AKRQWALEDF EIGRPLGKGK FGNVYLAREK QSKFILALKV LFKAQLEKAG DATA SEQUENCE VEHQLRREVE IQSHLRHPNI LRLYGYFHDA TRVYLILEYA PLGTVYRELQ DATA SEQUENCE KLSKFDEQRT ATYITELANA LSYCHSKRVI HRDIKPENLL LGSAGELKIA DATA SEQUENCE DFGWSVHAPS SRRAALCGTL DYLPPEMIEG RMHDEKVDLW SLGVLCYEFL DATA SEQUENCE VGKPPFEANT YQETYKRISR VEFTFPDFVT EGARDLISRL LKHNPSQRPM DATA SEQUENCE LREVLEHPWI TANSSKPS 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 124 A HA 0.000 nan 4.320 nan 0.000 0.244 124 A C 0.000 177.542 177.584 -0.069 0.000 1.274 124 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 124 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 125 K N -0.091 120.273 120.400 -0.061 0.000 2.274 125 K HA 0.166 4.478 4.320 -0.014 0.000 0.255 125 K C 0.593 177.094 176.600 -0.164 0.000 1.005 125 K CA -0.147 56.089 56.287 -0.086 0.000 0.864 125 K CB 0.290 32.763 32.500 -0.045 0.000 1.013 125 K HN 0.357 nan 8.250 nan 0.000 0.519 126 R N 1.898 122.248 120.500 -0.250 0.000 2.351 126 R HA -0.048 4.284 4.340 -0.014 0.000 0.318 126 R C -0.686 175.344 176.300 -0.449 0.000 1.055 126 R CA 0.399 56.214 56.100 -0.476 0.000 0.968 126 R CB 0.274 30.093 30.300 -0.802 0.000 0.974 126 R HN 0.277 nan 8.270 nan 0.000 0.439 127 Q N 4.724 124.302 119.800 -0.371 0.000 2.361 127 Q HA 0.086 4.418 4.340 -0.014 0.000 0.250 127 Q C -0.775 175.017 176.000 -0.347 0.000 1.023 127 Q CA 0.097 55.744 55.803 -0.260 0.000 0.915 127 Q CB 0.408 29.044 28.738 -0.169 0.000 1.238 127 Q HN 0.522 nan 8.270 nan 0.000 0.451 128 W N 1.517 122.692 121.300 -0.208 0.000 2.202 128 W HA 0.516 5.167 4.660 -0.014 0.000 0.332 128 W C 0.328 176.426 176.519 -0.701 0.000 1.263 128 W CA -0.374 56.736 57.345 -0.392 0.000 1.223 128 W CB 1.004 30.300 29.460 -0.274 0.000 1.128 128 W HN 0.575 nan 8.180 nan 0.000 0.573 129 A N 1.921 124.417 122.820 -0.540 0.000 2.556 129 A HA 0.467 4.779 4.320 -0.014 0.000 0.294 129 A C -0.042 177.241 177.584 -0.503 0.000 1.091 129 A CA -0.737 50.950 52.037 -0.584 0.000 0.704 129 A CB 1.339 20.184 19.000 -0.257 0.000 1.300 129 A HN 0.695 nan 8.150 nan 0.000 0.406 130 L N 0.720 121.782 121.223 -0.268 0.000 2.042 130 L HA -0.115 4.217 4.340 -0.014 0.000 0.210 130 L C 1.923 178.844 176.870 0.085 0.000 1.076 130 L CA 2.671 57.510 54.840 -0.002 0.000 0.749 130 L CB -0.722 41.301 42.059 -0.060 0.000 0.893 130 L HN 0.892 nan 8.230 nan 0.000 0.432 131 E N -0.257 119.926 120.200 -0.027 0.000 2.273 131 E HA -0.234 4.108 4.350 -0.014 0.000 0.198 131 E C 1.547 178.086 176.600 -0.103 0.000 1.002 131 E CA 1.289 57.660 56.400 -0.047 0.000 0.828 131 E CB -0.328 29.329 29.700 -0.072 0.000 0.747 131 E HN 0.566 nan 8.360 nan 0.000 0.491 132 D N -0.735 119.537 120.400 -0.212 0.000 2.348 132 D HA -0.026 4.606 4.640 -0.014 0.000 0.216 132 D C -0.239 175.708 176.300 -0.589 0.000 0.970 132 D CA 0.691 54.410 54.000 -0.468 0.000 0.889 132 D CB 0.105 40.478 40.800 -0.711 0.000 0.912 132 D HN 0.126 nan 8.370 nan 0.000 0.524 133 F N 0.667 120.615 119.950 -0.004 0.000 2.532 133 F HA 0.324 4.842 4.527 -0.014 0.000 0.321 133 F C 0.689 176.489 175.800 -0.001 0.000 1.089 133 F CA -1.067 56.944 58.000 0.018 0.000 0.926 133 F CB 1.665 40.684 39.000 0.031 0.000 1.168 133 F HN -0.415 nan 8.300 nan 0.000 0.459 134 E N 3.328 123.630 120.200 0.170 0.000 2.197 134 E HA 0.389 4.731 4.350 -0.014 0.000 0.281 134 E C -0.746 175.912 176.600 0.097 0.000 0.995 134 E CA -0.634 55.824 56.400 0.096 0.000 0.808 134 E CB 1.707 31.438 29.700 0.052 0.000 1.093 134 E HN 0.267 nan 8.360 nan 0.000 0.394 135 I N 2.142 122.736 120.570 0.039 0.000 2.428 135 I HA 0.351 4.513 4.170 -0.014 0.000 0.296 135 I C 0.889 177.000 176.117 -0.010 0.000 0.985 135 I CA -0.143 61.148 61.300 -0.014 0.000 1.260 135 I CB 0.977 38.885 38.000 -0.152 0.000 1.389 135 I HN 0.622 nan 8.210 nan 0.000 0.484 136 G N 5.765 114.580 108.800 0.025 0.000 3.234 136 G HA2 0.414 4.366 3.960 -0.014 0.000 0.159 136 G HA3 0.414 4.366 3.960 -0.014 0.000 0.159 136 G C -0.256 174.713 174.900 0.116 0.000 1.175 136 G CA -0.815 44.310 45.100 0.042 0.000 0.900 136 G HN 0.647 nan 8.290 nan 0.000 0.621 137 R N 0.461 121.018 120.500 0.094 0.000 2.623 137 R HA 0.231 4.563 4.340 -0.014 0.000 0.271 137 R C -2.600 173.801 176.300 0.169 0.000 1.043 137 R CA -0.751 55.419 56.100 0.117 0.000 1.083 137 R CB -0.135 30.199 30.300 0.057 0.000 0.974 137 R HN 0.068 nan 8.270 nan 0.000 0.436 138 P HA -0.024 nan 4.420 nan 0.000 0.268 138 P C 0.004 177.273 177.300 -0.052 0.000 1.204 138 P CA 0.070 63.143 63.100 -0.046 0.000 0.768 138 P CB 0.554 32.209 31.700 -0.076 0.000 0.842 139 L N 1.223 122.385 121.223 -0.101 0.000 2.463 139 L HA 0.389 4.721 4.340 -0.014 0.000 0.219 139 L C 1.158 177.999 176.870 -0.049 0.000 1.088 139 L CA 0.505 55.327 54.840 -0.029 0.000 0.849 139 L CB -0.075 41.996 42.059 0.019 0.000 1.012 139 L HN 0.585 nan 8.230 nan 0.000 0.468 140 G N -0.233 108.499 108.800 -0.113 0.000 2.355 140 G HA2 0.236 4.188 3.960 -0.014 0.000 0.296 140 G HA3 0.236 4.188 3.960 -0.014 0.000 0.296 140 G C -1.698 173.123 174.900 -0.131 0.000 1.507 140 G CA -0.844 44.202 45.100 -0.089 0.000 0.823 140 G HN -0.171 nan 8.290 nan 0.000 0.569 141 K N 0.161 120.516 120.400 -0.076 0.000 2.183 141 K HA 0.605 4.917 4.320 -0.014 0.000 0.274 141 K C 0.694 177.260 176.600 -0.057 0.000 1.009 141 K CA -0.182 56.068 56.287 -0.061 0.000 0.888 141 K CB 2.026 34.522 32.500 -0.007 0.000 1.078 141 K HN 0.655 nan 8.250 nan 0.000 0.459 142 G N 1.152 109.880 108.800 -0.121 0.000 2.557 142 G HA2 0.108 4.060 3.960 -0.014 0.000 0.302 142 G HA3 0.108 4.060 3.960 -0.014 0.000 0.302 142 G C 0.234 174.872 174.900 -0.438 0.000 1.311 142 G CA -0.561 44.389 45.100 -0.249 0.000 1.030 142 G HN 0.552 nan 8.290 nan 0.000 0.509 143 K N -1.071 118.840 120.400 -0.815 0.000 2.148 143 K HA 0.010 4.321 4.320 -0.014 0.000 0.204 143 K C 0.836 176.912 176.600 -0.873 0.000 1.050 143 K CA 1.379 56.955 56.287 -1.186 0.000 0.942 143 K CB -0.065 31.365 32.500 -1.783 0.000 0.724 143 K HN 0.458 nan 8.250 nan 0.000 0.446 144 F N -0.627 119.293 119.950 -0.050 0.000 2.775 144 F HA 0.298 4.817 4.527 -0.014 0.000 0.313 144 F C 0.776 176.667 175.800 0.152 0.000 1.121 144 F CA -0.548 57.483 58.000 0.051 0.000 1.206 144 F CB 1.693 40.728 39.000 0.058 0.000 1.052 144 F HN 0.038 nan 8.300 nan 0.000 0.524 145 G N 0.121 109.051 108.800 0.217 0.000 2.441 145 G HA2 0.117 4.069 3.960 -0.014 0.000 0.222 145 G HA3 0.117 4.069 3.960 -0.014 0.000 0.222 145 G C -1.894 173.067 174.900 0.101 0.000 1.254 145 G CA -0.848 44.450 45.100 0.329 0.000 0.959 145 G HN -0.037 nan 8.290 nan 0.000 0.474 146 N N -1.281 117.450 118.700 0.052 0.000 2.525 146 N HA 0.645 5.377 4.740 -0.014 0.000 0.270 146 N C -1.390 173.955 175.510 -0.275 0.000 1.321 146 N CA -0.343 52.609 53.050 -0.164 0.000 0.797 146 N CB 2.631 40.959 38.487 -0.266 0.000 1.529 146 N HN 0.487 nan 8.380 nan 0.000 0.491 147 V N 1.661 121.336 119.914 -0.398 0.000 2.495 147 V HA 0.501 4.613 4.120 -0.014 0.000 0.298 147 V C -1.224 174.606 176.094 -0.439 0.000 1.031 147 V CA -0.583 61.541 62.300 -0.294 0.000 0.871 147 V CB 0.912 32.645 31.823 -0.150 0.000 0.988 147 V HN 0.548 nan 8.190 nan 0.000 0.432 148 Y N 3.013 123.303 120.300 -0.015 0.000 2.485 148 Y HA 0.606 5.147 4.550 -0.014 0.000 0.345 148 Y C -0.061 175.810 175.900 -0.049 0.000 0.998 148 Y CA -0.977 57.114 58.100 -0.016 0.000 1.059 148 Y CB 1.925 40.385 38.460 -0.000 0.000 1.234 148 Y HN 0.528 nan 8.280 nan 0.000 0.461 149 L N 2.887 124.155 121.223 0.074 0.000 2.453 149 L HA 0.560 4.892 4.340 -0.014 0.000 0.272 149 L C -0.199 176.664 176.870 -0.011 0.000 1.182 149 L CA 0.502 55.290 54.840 -0.087 0.000 0.858 149 L CB -0.134 41.818 42.059 -0.178 0.000 1.120 149 L HN 0.768 nan 8.230 nan 0.000 0.474 150 A N 5.722 128.517 122.820 -0.042 0.000 2.587 150 A HA 0.829 5.141 4.320 -0.014 0.000 0.293 150 A C -0.914 176.707 177.584 0.062 0.000 1.087 150 A CA -0.831 51.231 52.037 0.042 0.000 0.692 150 A CB 1.320 20.365 19.000 0.075 0.000 1.291 150 A HN 0.668 nan 8.150 nan 0.000 0.407 151 R N 0.873 121.452 120.500 0.131 0.000 2.562 151 R HA 0.408 4.740 4.340 -0.014 0.000 0.298 151 R C -0.805 175.643 176.300 0.247 0.000 0.961 151 R CA -0.801 55.387 56.100 0.147 0.000 0.881 151 R CB 1.911 32.257 30.300 0.075 0.000 1.159 151 R HN 0.757 nan 8.270 nan 0.000 0.450 152 E N 3.095 123.445 120.200 0.251 0.000 2.324 152 E HA -0.007 4.334 4.350 -0.014 0.000 0.271 152 E C 0.113 176.723 176.600 0.017 0.000 1.028 152 E CA 0.304 56.746 56.400 0.070 0.000 0.890 152 E CB 0.935 30.703 29.700 0.112 0.000 1.004 152 E HN 0.450 nan 8.360 nan 0.000 0.431 153 K N 3.018 123.376 120.400 -0.070 0.000 2.002 153 K HA -0.181 4.131 4.320 -0.014 0.000 0.209 153 K C 1.917 178.497 176.600 -0.032 0.000 1.048 153 K CA 1.169 57.431 56.287 -0.042 0.000 0.930 153 K CB 0.063 32.520 32.500 -0.072 0.000 0.714 153 K HN 0.519 nan 8.250 nan 0.000 0.438 154 Q N 0.283 120.049 119.800 -0.057 0.000 2.084 154 Q HA -0.128 4.203 4.340 -0.014 0.000 0.202 154 Q C 2.125 178.114 176.000 -0.017 0.000 0.978 154 Q CA 2.027 57.802 55.803 -0.047 0.000 0.844 154 Q CB 0.100 28.794 28.738 -0.072 0.000 0.898 154 Q HN 0.355 nan 8.270 nan 0.000 0.426 155 S N -0.877 114.824 115.700 0.002 0.000 2.503 155 S HA 0.046 4.508 4.470 -0.014 0.000 0.217 155 S C 0.643 175.294 174.600 0.084 0.000 0.999 155 S CA 0.053 58.276 58.200 0.038 0.000 0.914 155 S CB 0.361 63.584 63.200 0.040 0.000 0.782 155 S HN 0.153 nan 8.310 nan 0.000 0.520 156 K N 0.057 120.506 120.400 0.081 0.000 3.274 156 K HA -0.179 4.133 4.320 -0.014 0.000 0.300 156 K C -0.337 176.338 176.600 0.124 0.000 1.230 156 K CA 0.522 56.858 56.287 0.081 0.000 0.884 156 K CB -2.596 29.933 32.500 0.048 0.000 1.242 156 K HN 0.620 nan 8.250 nan 0.000 0.467 157 F N 1.216 121.177 119.950 0.018 0.000 2.495 157 F HA 0.275 4.793 4.527 -0.015 0.000 0.365 157 F C 0.930 176.761 175.800 0.052 0.000 1.090 157 F CA -0.424 57.592 58.000 0.026 0.000 1.235 157 F CB 0.441 39.441 39.000 0.001 0.000 1.119 157 F HN 0.024 nan 8.300 nan 0.000 0.562 158 I N 7.053 127.313 120.570 -0.516 0.000 2.396 158 I HA 0.367 4.528 4.170 -0.014 0.000 0.292 158 I C -0.716 175.167 176.117 -0.390 0.000 0.999 158 I CA -0.535 60.556 61.300 -0.349 0.000 1.310 158 I CB 1.207 39.041 38.000 -0.277 0.000 1.404 158 I HN 0.624 nan 8.210 nan 0.000 0.496 159 L N 4.390 125.559 121.223 -0.090 0.000 2.765 159 L HA 0.934 5.265 4.340 -0.014 0.000 0.263 159 L C -1.093 175.821 176.870 0.073 0.000 1.068 159 L CA -0.826 54.095 54.840 0.136 0.000 0.903 159 L CB 1.697 43.966 42.059 0.350 0.000 1.512 159 L HN 0.454 nan 8.230 nan 0.000 0.404 160 A N 1.363 124.274 122.820 0.151 0.000 2.258 160 A HA 0.717 5.029 4.320 -0.014 0.000 0.316 160 A C -0.841 176.766 177.584 0.040 0.000 1.279 160 A CA -0.379 51.713 52.037 0.091 0.000 0.876 160 A CB 0.627 19.716 19.000 0.148 0.000 1.170 160 A HN 0.781 nan 8.150 nan 0.000 0.520 161 L N 2.998 124.230 121.223 0.016 0.000 2.257 161 L HA 0.395 4.727 4.340 -0.014 0.000 0.290 161 L C 0.049 176.928 176.870 0.014 0.000 1.044 161 L CA -0.376 54.441 54.840 -0.038 0.000 0.810 161 L CB 1.096 43.108 42.059 -0.078 0.000 1.193 161 L HN 0.807 nan 8.230 nan 0.000 0.425 162 K N 4.074 124.430 120.400 -0.073 0.000 2.211 162 K HA 0.486 4.797 4.320 -0.014 0.000 0.275 162 K C -1.302 175.173 176.600 -0.208 0.000 1.024 162 K CA -0.565 55.645 56.287 -0.129 0.000 0.887 162 K CB 1.440 33.823 32.500 -0.195 0.000 1.084 162 K HN 0.392 nan 8.250 nan 0.000 0.463 163 V N 6.344 126.133 119.914 -0.208 0.000 2.417 163 V HA 0.398 4.510 4.120 -0.014 0.000 0.291 163 V C -0.353 175.445 176.094 -0.493 0.000 1.024 163 V CA -0.860 61.150 62.300 -0.483 0.000 0.861 163 V CB 1.156 32.757 31.823 -0.369 0.000 0.985 163 V HN 0.693 nan 8.190 nan 0.000 0.436 164 L N 4.702 125.539 121.223 -0.643 0.000 2.346 164 L HA 0.609 4.941 4.340 -0.014 0.000 0.276 164 L C -1.013 175.488 176.870 -0.615 0.000 1.006 164 L CA -0.392 54.203 54.840 -0.408 0.000 0.817 164 L CB 1.954 43.868 42.059 -0.242 0.000 1.272 164 L HN 0.462 nan 8.230 nan 0.000 0.421 165 F N 2.178 122.094 119.950 -0.058 0.000 2.391 165 F HA 0.306 4.825 4.527 -0.014 0.000 0.359 165 F C 1.398 177.176 175.800 -0.037 0.000 1.122 165 F CA -0.510 57.464 58.000 -0.043 0.000 1.120 165 F CB 1.077 40.077 39.000 -0.001 0.000 1.142 165 F HN 0.433 nan 8.300 nan 0.000 0.483 166 K N 2.261 122.678 120.400 0.029 0.000 2.113 166 K HA -0.218 4.094 4.320 -0.014 0.000 0.208 166 K C 2.137 178.751 176.600 0.023 0.000 1.047 166 K CA 1.470 57.752 56.287 -0.008 0.000 0.928 166 K CB -0.172 32.318 32.500 -0.017 0.000 0.716 166 K HN 0.761 nan 8.250 nan 0.000 0.446 167 A N 1.401 124.269 122.820 0.081 0.000 1.972 167 A HA -0.227 4.084 4.320 -0.014 0.000 0.219 167 A C 1.973 179.594 177.584 0.061 0.000 1.169 167 A CA 1.367 53.442 52.037 0.064 0.000 0.635 167 A CB -0.339 18.707 19.000 0.078 0.000 0.810 167 A HN 0.339 nan 8.150 nan 0.000 0.446 168 Q N -0.626 119.240 119.800 0.111 0.000 2.187 168 Q HA 0.047 4.378 4.340 -0.014 0.000 0.199 168 Q C 2.005 177.974 176.000 -0.051 0.000 0.957 168 Q CA 0.910 56.797 55.803 0.141 0.000 0.857 168 Q CB -0.212 28.722 28.738 0.326 0.000 0.929 168 Q HN 0.678 nan 8.270 nan 0.000 0.453 169 L N 0.451 121.580 121.223 -0.157 0.000 2.027 169 L HA -0.199 4.133 4.340 -0.014 0.000 0.206 169 L C 2.489 179.215 176.870 -0.240 0.000 1.074 169 L CA 1.234 55.862 54.840 -0.353 0.000 0.745 169 L CB -0.384 41.535 42.059 -0.234 0.000 0.898 169 L HN 0.210 nan 8.230 nan 0.000 0.433 170 E N 1.041 121.167 120.200 -0.123 0.000 2.058 170 E HA -0.285 4.057 4.350 -0.014 0.000 0.194 170 E C 2.116 178.677 176.600 -0.065 0.000 0.997 170 E CA 1.682 58.032 56.400 -0.083 0.000 0.801 170 E CB -0.092 29.581 29.700 -0.045 0.000 0.746 170 E HN 0.208 nan 8.360 nan 0.000 0.450 171 K N -0.745 119.633 120.400 -0.036 0.000 2.097 171 K HA -0.066 4.246 4.320 -0.014 0.000 0.206 171 K C 1.732 178.332 176.600 0.001 0.000 1.049 171 K CA 1.309 57.596 56.287 0.001 0.000 0.933 171 K CB -0.224 32.301 32.500 0.042 0.000 0.717 171 K HN 0.210 nan 8.250 nan 0.000 0.442 172 A N -0.178 122.619 122.820 -0.038 0.000 2.238 172 A HA 0.226 4.538 4.320 -0.014 0.000 0.210 172 A C 1.195 178.741 177.584 -0.063 0.000 1.179 172 A CA 0.654 52.683 52.037 -0.013 0.000 0.827 172 A CB -0.179 18.812 19.000 -0.015 0.000 0.856 172 A HN 0.482 nan 8.150 nan 0.000 0.488 173 G N -0.619 108.122 108.800 -0.099 0.000 2.221 173 G HA2 -0.224 3.728 3.960 -0.014 0.000 0.265 173 G HA3 -0.224 3.728 3.960 -0.014 0.000 0.265 173 G C 0.739 175.615 174.900 -0.040 0.000 1.041 173 G CA 0.906 45.956 45.100 -0.083 0.000 0.807 173 G HN 1.572 nan 8.290 nan 0.000 0.502 174 V N -3.570 116.240 119.914 -0.172 0.000 3.483 174 V HA 0.426 4.537 4.120 -0.014 0.000 0.301 174 V C 1.782 177.630 176.094 -0.410 0.000 1.389 174 V CA 1.168 63.262 62.300 -0.344 0.000 1.101 174 V CB 0.266 31.723 31.823 -0.610 0.000 0.971 174 V HN 0.299 nan 8.190 nan 0.000 0.434 175 E N 1.996 122.083 120.200 -0.187 0.000 2.070 175 E HA -0.274 4.068 4.350 -0.014 0.000 0.197 175 E C 2.158 178.653 176.600 -0.174 0.000 1.004 175 E CA 2.114 58.412 56.400 -0.169 0.000 0.805 175 E CB -0.480 29.157 29.700 -0.104 0.000 0.744 175 E HN 0.960 nan 8.360 nan 0.000 0.451 176 H N 0.986 119.914 119.070 -0.237 0.000 2.353 176 H HA -0.140 4.408 4.556 -0.013 0.000 0.298 176 H C 1.724 176.908 175.328 -0.240 0.000 1.103 176 H CA 1.771 57.702 56.048 -0.197 0.000 1.293 176 H CB -0.576 29.086 29.762 -0.167 0.000 1.372 176 H HN 0.268 nan 8.280 nan 0.000 0.501 177 Q N 0.113 119.164 119.800 -1.249 0.000 2.135 177 Q HA -0.101 4.231 4.340 -0.014 0.000 0.204 177 Q C 2.585 178.290 176.000 -0.492 0.000 0.981 177 Q CA 1.455 56.612 55.803 -1.077 0.000 0.856 177 Q CB -0.052 27.640 28.738 -1.744 0.000 0.902 177 Q HN 0.342 nan 8.270 nan 0.000 0.425 178 L N 0.737 121.734 121.223 -0.378 0.000 2.072 178 L HA -0.115 4.217 4.340 -0.014 0.000 0.205 178 L C 2.142 179.029 176.870 0.029 0.000 1.079 178 L CA 1.598 56.481 54.840 0.073 0.000 0.752 178 L CB -0.213 41.868 42.059 0.036 0.000 0.906 178 L HN -0.009 nan 8.230 nan 0.000 0.436 179 R N -0.765 119.692 120.500 -0.072 0.000 2.092 179 R HA -0.109 4.223 4.340 -0.014 0.000 0.231 179 R C 2.320 178.605 176.300 -0.024 0.000 1.119 179 R CA 1.451 57.512 56.100 -0.064 0.000 0.970 179 R CB -0.368 29.899 30.300 -0.056 0.000 0.864 179 R HN 0.361 nan 8.270 nan 0.000 0.440 180 R N 0.875 121.358 120.500 -0.027 0.000 2.082 180 R HA -0.126 4.205 4.340 -0.014 0.000 0.234 180 R C 2.248 178.567 176.300 0.031 0.000 1.136 180 R CA 1.533 57.630 56.100 -0.005 0.000 0.935 180 R CB -0.204 30.071 30.300 -0.041 0.000 0.842 180 R HN 0.305 nan 8.270 nan 0.000 0.430 181 E N 0.166 120.416 120.200 0.084 0.000 2.110 181 E HA -0.150 4.192 4.350 -0.014 0.000 0.193 181 E C 2.096 178.765 176.600 0.116 0.000 0.988 181 E CA 1.269 57.723 56.400 0.089 0.000 0.804 181 E CB 0.033 29.816 29.700 0.138 0.000 0.745 181 E HN 0.129 nan 8.360 nan 0.000 0.458 182 V N 1.500 121.526 119.914 0.187 0.000 2.343 182 V HA -0.259 3.853 4.120 -0.014 0.000 0.247 182 V C 2.376 178.456 176.094 -0.023 0.000 1.051 182 V CA 1.940 64.278 62.300 0.064 0.000 1.036 182 V CB -0.429 31.232 31.823 -0.271 0.000 0.654 182 V HN 0.296 nan 8.190 nan 0.000 0.451 183 E N 0.096 120.286 120.200 -0.016 0.000 2.031 183 E HA -0.228 4.113 4.350 -0.014 0.000 0.193 183 E C 2.223 178.855 176.600 0.054 0.000 0.994 183 E CA 1.837 58.247 56.400 0.017 0.000 0.800 183 E CB -0.171 29.565 29.700 0.061 0.000 0.752 183 E HN 0.592 nan 8.360 nan 0.000 0.447 184 I N 0.551 121.162 120.570 0.068 0.000 2.226 184 I HA -0.265 3.897 4.170 -0.014 0.000 0.245 184 I C 2.719 178.878 176.117 0.071 0.000 1.100 184 I CA 1.122 62.477 61.300 0.091 0.000 1.374 184 I CB -0.183 37.843 38.000 0.044 0.000 1.057 184 I HN 0.213 nan 8.210 nan 0.000 0.413 185 Q N 1.059 120.868 119.800 0.014 0.000 2.020 185 Q HA -0.163 4.169 4.340 -0.014 0.000 0.198 185 Q C 2.333 178.357 176.000 0.038 0.000 0.974 185 Q CA 2.264 58.070 55.803 0.005 0.000 0.829 185 Q CB -0.402 28.301 28.738 -0.058 0.000 0.894 185 Q HN 0.514 nan 8.270 nan 0.000 0.433 186 S N -0.563 115.141 115.700 0.007 0.000 2.444 186 S HA -0.239 4.223 4.470 -0.014 0.000 0.244 186 S C 1.279 175.837 174.600 -0.071 0.000 1.025 186 S CA 1.591 59.774 58.200 -0.028 0.000 0.995 186 S CB -0.564 62.584 63.200 -0.088 0.000 0.781 186 S HN 0.519 nan 8.310 nan 0.000 0.496 187 H N 0.203 119.360 119.070 0.145 0.000 2.622 187 H HA 0.462 5.010 4.556 -0.014 0.000 0.269 187 H C 0.234 175.660 175.328 0.164 0.000 0.977 187 H CA -0.202 55.929 56.048 0.139 0.000 1.179 187 H CB 0.059 29.887 29.762 0.109 0.000 1.458 187 H HN 0.396 nan 8.280 nan 0.000 0.531 188 L N 1.724 123.107 121.223 0.268 0.000 2.292 188 L HA 0.387 4.719 4.340 -0.014 0.000 0.284 188 L C -0.019 177.009 176.870 0.263 0.000 1.065 188 L CA -0.446 54.593 54.840 0.331 0.000 0.806 188 L CB 0.929 43.158 42.059 0.285 0.000 1.175 188 L HN -0.226 nan 8.230 nan 0.000 0.431 189 R N 1.599 122.263 120.500 0.273 0.000 2.473 189 R HA 0.518 4.850 4.340 -0.014 0.000 0.303 189 R C -1.458 174.745 176.300 -0.162 0.000 1.002 189 R CA -0.758 55.392 56.100 0.084 0.000 0.884 189 R CB 1.149 31.513 30.300 0.106 0.000 1.173 189 R HN 0.560 nan 8.270 nan 0.000 0.464 190 H N 2.600 121.518 119.070 -0.252 0.000 3.086 190 H HA 0.290 4.837 4.556 -0.014 0.000 0.353 190 H C -1.990 173.238 175.328 -0.167 0.000 1.134 190 H CA -1.565 54.256 56.048 -0.378 0.000 1.248 190 H CB 2.164 31.577 29.762 -0.581 0.000 1.878 190 H HN 0.316 nan 8.280 nan 0.000 0.527 191 P HA -0.104 nan 4.420 nan 0.000 0.221 191 P C 0.078 177.370 177.300 -0.014 0.000 1.145 191 P CA 1.013 64.003 63.100 -0.184 0.000 0.795 191 P CB 0.396 31.952 31.700 -0.239 0.000 0.775 192 N N -0.405 118.410 118.700 0.192 0.000 2.251 192 N HA 0.185 4.917 4.740 -0.014 0.000 0.217 192 N C 0.232 175.811 175.510 0.116 0.000 1.124 192 N CA 0.085 53.242 53.050 0.177 0.000 0.843 192 N CB 0.881 39.493 38.487 0.209 0.000 1.024 192 N HN 0.279 nan 8.380 nan 0.000 0.501 193 I N 1.259 121.892 120.570 0.105 0.000 2.436 193 I HA 0.208 4.370 4.170 -0.014 0.000 0.289 193 I C -0.313 175.804 176.117 -0.001 0.000 1.010 193 I CA -1.023 60.299 61.300 0.036 0.000 1.098 193 I CB 2.359 40.394 38.000 0.057 0.000 1.266 193 I HN -0.193 nan 8.210 nan 0.000 0.434 194 L N 6.360 127.560 121.223 -0.038 0.000 2.462 194 L HA 0.148 4.479 4.340 -0.014 0.000 0.272 194 L C 0.444 177.259 176.870 -0.091 0.000 1.166 194 L CA 0.254 55.056 54.840 -0.063 0.000 0.880 194 L CB 0.153 42.171 42.059 -0.069 0.000 1.142 194 L HN 0.502 nan 8.230 nan 0.000 0.473 195 R N 4.097 124.507 120.500 -0.150 0.000 2.389 195 R HA 0.340 4.672 4.340 -0.014 0.000 0.295 195 R C -1.057 175.026 176.300 -0.361 0.000 1.075 195 R CA -0.295 55.664 56.100 -0.234 0.000 1.005 195 R CB 0.486 30.617 30.300 -0.280 0.000 0.987 195 R HN 0.613 nan 8.270 nan 0.000 0.452 196 L N 6.588 127.718 121.223 -0.155 0.000 2.282 196 L HA 0.240 4.572 4.340 -0.014 0.000 0.287 196 L C -0.506 176.370 176.870 0.009 0.000 1.075 196 L CA 0.189 55.003 54.840 -0.044 0.000 0.839 196 L CB 0.367 42.510 42.059 0.140 0.000 1.219 196 L HN 0.758 nan 8.230 nan 0.000 0.434 197 Y N 3.902 124.276 120.300 0.123 0.000 2.337 197 Y HA 0.398 4.939 4.550 -0.015 0.000 0.293 197 Y C 1.568 177.551 175.900 0.139 0.000 1.123 197 Y CA 0.351 58.525 58.100 0.124 0.000 1.201 197 Y CB -0.276 38.238 38.460 0.090 0.000 1.011 197 Y HN 0.645 nan 8.280 nan 0.000 0.545 198 G N -1.856 107.062 108.800 0.197 0.000 2.428 198 G HA2 0.466 4.418 3.960 -0.014 0.000 0.304 198 G HA3 0.466 4.418 3.960 -0.014 0.000 0.304 198 G C -2.088 172.898 174.900 0.144 0.000 1.303 198 G CA -0.445 44.741 45.100 0.142 0.000 0.825 198 G HN 0.091 nan 8.290 nan 0.000 0.484 199 Y N -1.751 118.624 120.300 0.125 0.000 2.656 199 Y HA 0.844 5.386 4.550 -0.014 0.000 0.334 199 Y C -1.108 175.022 175.900 0.382 0.000 1.179 199 Y CA -1.989 56.177 58.100 0.110 0.000 1.050 199 Y CB 1.288 39.773 38.460 0.041 0.000 1.308 199 Y HN 1.386 nan 8.280 nan 0.000 0.456 200 F N -1.264 118.864 119.950 0.295 0.000 2.817 200 F HA 0.816 5.334 4.527 -0.014 0.000 0.317 200 F C -1.464 174.553 175.800 0.363 0.000 1.168 200 F CA -1.007 57.139 58.000 0.244 0.000 0.911 200 F CB 1.604 40.694 39.000 0.151 0.000 1.337 200 F HN 0.982 nan 8.300 nan 0.000 0.464 201 H N -1.218 118.063 119.070 0.353 0.000 3.017 201 H HA 0.669 5.216 4.556 -0.014 0.000 0.346 201 H C -2.165 173.337 175.328 0.290 0.000 1.286 201 H CA -0.674 55.516 56.048 0.236 0.000 1.120 201 H CB 2.090 31.930 29.762 0.130 0.000 1.860 201 H HN 0.762 nan 8.280 nan 0.000 0.542 202 D N 0.290 120.898 120.400 0.346 0.000 2.723 202 D HA 0.452 5.084 4.640 -0.014 0.000 0.247 202 D C 1.388 177.854 176.300 0.277 0.000 1.134 202 D CA -0.210 53.948 54.000 0.263 0.000 1.099 202 D CB 0.115 41.056 40.800 0.235 0.000 1.287 202 D HN 0.540 nan 8.370 nan 0.000 0.634 203 A N -1.014 121.921 122.820 0.191 0.000 1.978 203 A HA -0.025 4.286 4.320 -0.014 0.000 0.220 203 A C 1.804 179.458 177.584 0.117 0.000 1.170 203 A CA 2.818 54.944 52.037 0.147 0.000 0.636 203 A CB -1.146 17.923 19.000 0.114 0.000 0.810 203 A HN 0.730 nan 8.150 nan 0.000 0.448 204 T N -4.796 109.827 114.554 0.116 0.000 3.004 204 T HA 0.431 4.772 4.350 -0.014 0.000 0.266 204 T C 0.501 175.216 174.700 0.025 0.000 0.986 204 T CA -0.409 61.748 62.100 0.096 0.000 0.902 204 T CB 0.214 69.167 68.868 0.141 0.000 1.118 204 T HN 0.358 nan 8.240 nan 0.000 0.522 205 R N 0.306 120.781 120.500 -0.042 0.000 2.725 205 R HA 0.761 5.093 4.340 -0.014 0.000 0.277 205 R C -1.747 174.402 176.300 -0.253 0.000 0.987 205 R CA -0.817 55.089 56.100 -0.323 0.000 0.901 205 R CB 2.801 32.770 30.300 -0.552 0.000 1.207 205 R HN 0.036 nan 8.270 nan 0.000 0.463 206 V N 2.547 122.202 119.914 -0.432 0.000 2.513 206 V HA 0.447 4.559 4.120 -0.014 0.000 0.299 206 V C -1.193 174.536 176.094 -0.609 0.000 1.035 206 V CA -0.757 61.354 62.300 -0.315 0.000 0.889 206 V CB 1.392 33.077 31.823 -0.231 0.000 0.988 206 V HN 0.589 nan 8.190 nan 0.000 0.440 207 Y N 4.405 124.380 120.300 -0.543 0.000 2.350 207 Y HA 0.681 5.222 4.550 -0.014 0.000 0.338 207 Y C -0.164 175.398 175.900 -0.563 0.000 0.961 207 Y CA -0.682 56.980 58.100 -0.731 0.000 1.100 207 Y CB 1.799 39.378 38.460 -1.469 0.000 1.179 207 Y HN 0.407 nan 8.280 nan 0.000 0.454 208 L N 5.282 126.341 121.223 -0.273 0.000 2.333 208 L HA 0.562 4.894 4.340 -0.014 0.000 0.280 208 L C -0.754 176.031 176.870 -0.142 0.000 1.004 208 L CA -0.701 54.025 54.840 -0.190 0.000 0.820 208 L CB 1.647 43.513 42.059 -0.320 0.000 1.247 208 L HN 0.560 nan 8.230 nan 0.000 0.416 209 I N 4.868 125.386 120.570 -0.087 0.000 2.307 209 I HA 0.334 4.496 4.170 -0.014 0.000 0.287 209 I C -0.342 175.815 176.117 0.066 0.000 1.054 209 I CA 0.004 61.266 61.300 -0.063 0.000 1.218 209 I CB 0.588 38.471 38.000 -0.194 0.000 1.398 209 I HN 0.385 nan 8.210 nan 0.000 0.475 210 L N 5.088 126.345 121.223 0.056 0.000 2.330 210 L HA 0.423 4.755 4.340 -0.014 0.000 0.271 210 L C 0.514 177.396 176.870 0.019 0.000 1.013 210 L CA -0.772 54.052 54.840 -0.027 0.000 0.816 210 L CB 1.914 43.979 42.059 0.009 0.000 1.287 210 L HN 0.536 nan 8.230 nan 0.000 0.435 211 E N 1.192 121.266 120.200 -0.210 0.000 2.452 211 E HA -0.104 4.238 4.350 -0.014 0.000 0.261 211 E C -1.406 175.285 176.600 0.152 0.000 0.987 211 E CA -0.118 56.304 56.400 0.036 0.000 0.926 211 E CB 0.568 30.219 29.700 -0.082 0.000 0.934 211 E HN 0.343 nan 8.360 nan 0.000 0.452 212 Y N 3.404 123.753 120.300 0.081 0.000 2.336 212 Y HA 0.384 4.926 4.550 -0.013 0.000 0.335 212 Y C -0.657 175.248 175.900 0.008 0.000 1.046 212 Y CA -0.931 57.182 58.100 0.022 0.000 1.198 212 Y CB 0.888 39.344 38.460 -0.007 0.000 1.182 212 Y HN 0.468 nan 8.280 nan 0.000 0.502 213 A N 9.211 131.778 122.820 -0.423 0.000 2.322 213 A HA 0.453 4.765 4.320 -0.014 0.000 0.327 213 A C -2.100 175.041 177.584 -0.739 0.000 1.394 213 A CA -1.631 50.145 52.037 -0.436 0.000 0.921 213 A CB 0.328 19.201 19.000 -0.212 0.000 1.153 213 A HN 0.708 nan 8.150 nan 0.000 0.523 214 P HA -0.108 nan 4.420 nan 0.000 0.220 214 P C 0.846 177.983 177.300 -0.271 0.000 1.148 214 P CA 0.755 63.458 63.100 -0.661 0.000 0.803 214 P CB 0.238 31.762 31.700 -0.293 0.000 0.782 215 L N -2.049 119.052 121.223 -0.203 0.000 2.592 215 L HA 0.334 4.666 4.340 -0.014 0.000 0.227 215 L C 1.430 178.255 176.870 -0.075 0.000 1.127 215 L CA 0.633 55.412 54.840 -0.102 0.000 0.884 215 L CB -1.308 40.704 42.059 -0.078 0.000 1.065 215 L HN 0.069 nan 8.230 nan 0.000 0.457 216 G N -0.431 108.308 108.800 -0.101 0.000 2.642 216 G HA2 -0.265 3.686 3.960 -0.014 0.000 0.231 216 G HA3 -0.265 3.686 3.960 -0.014 0.000 0.231 216 G C 0.123 175.005 174.900 -0.029 0.000 1.338 216 G CA -0.167 44.906 45.100 -0.046 0.000 0.883 216 G HN 0.416 nan 8.290 nan 0.000 0.570 217 T N -2.267 112.297 114.554 0.016 0.000 2.899 217 T HA 0.584 4.925 4.350 -0.014 0.000 0.284 217 T C 1.579 176.324 174.700 0.076 0.000 1.004 217 T CA 0.293 62.418 62.100 0.041 0.000 1.043 217 T CB 1.690 70.609 68.868 0.085 0.000 1.013 217 T HN 1.308 nan 8.240 nan 0.000 0.518 218 V N 1.415 121.379 119.914 0.083 0.000 2.427 218 V HA -0.087 4.024 4.120 -0.014 0.000 0.248 218 V C 2.089 178.347 176.094 0.273 0.000 1.051 218 V CA 1.587 63.975 62.300 0.147 0.000 1.048 218 V CB -1.395 30.479 31.823 0.086 0.000 0.666 218 V HN 0.933 nan 8.190 nan 0.000 0.456 219 Y N 1.519 121.901 120.300 0.137 0.000 2.114 219 Y HA -0.328 4.213 4.550 -0.014 0.000 0.282 219 Y C 2.821 178.780 175.900 0.098 0.000 1.165 219 Y CA 2.491 60.660 58.100 0.116 0.000 1.148 219 Y CB -0.262 38.238 38.460 0.067 0.000 0.972 219 Y HN 0.122 nan 8.280 nan 0.000 0.504 220 R N 0.105 120.689 120.500 0.141 0.000 2.081 220 R HA -0.230 4.102 4.340 -0.014 0.000 0.235 220 R C 2.201 178.513 176.300 0.020 0.000 1.131 220 R CA 1.942 58.074 56.100 0.053 0.000 0.960 220 R CB -0.383 29.976 30.300 0.097 0.000 0.856 220 R HN 0.378 nan 8.270 nan 0.000 0.436 221 E N 0.378 120.637 120.200 0.099 0.000 2.106 221 E HA -0.175 4.167 4.350 -0.014 0.000 0.192 221 E C 1.802 178.539 176.600 0.229 0.000 0.984 221 E CA 0.938 57.442 56.400 0.174 0.000 0.806 221 E CB -0.210 29.618 29.700 0.213 0.000 0.750 221 E HN 0.308 nan 8.360 nan 0.000 0.458 222 L N 0.716 122.017 121.223 0.129 0.000 2.093 222 L HA -0.147 4.185 4.340 -0.014 0.000 0.208 222 L C 2.055 178.779 176.870 -0.243 0.000 1.085 222 L CA 1.744 56.435 54.840 -0.247 0.000 0.755 222 L CB -0.438 41.415 42.059 -0.344 0.000 0.904 222 L HN 0.205 nan 8.230 nan 0.000 0.435 223 Q N -0.871 118.764 119.800 -0.274 0.000 2.050 223 Q HA -0.233 4.099 4.340 -0.014 0.000 0.202 223 Q C 2.228 178.166 176.000 -0.103 0.000 0.980 223 Q CA 1.409 57.076 55.803 -0.226 0.000 0.840 223 Q CB -0.247 28.345 28.738 -0.243 0.000 0.898 223 Q HN 0.339 nan 8.270 nan 0.000 0.424 224 K N 0.670 121.038 120.400 -0.052 0.000 2.044 224 K HA -0.176 4.136 4.320 -0.014 0.000 0.210 224 K C 1.715 178.311 176.600 -0.006 0.000 1.049 224 K CA 1.287 57.567 56.287 -0.011 0.000 0.927 224 K CB 0.030 32.544 32.500 0.022 0.000 0.713 224 K HN 0.127 nan 8.250 nan 0.000 0.443 225 L N 0.049 121.276 121.223 0.006 0.000 2.554 225 L HA 0.096 4.427 4.340 -0.014 0.000 0.225 225 L C 1.315 178.153 176.870 -0.052 0.000 1.104 225 L CA 0.525 55.372 54.840 0.013 0.000 0.866 225 L CB 0.336 42.468 42.059 0.122 0.000 1.047 225 L HN 0.097 nan 8.230 nan 0.000 0.468 226 S N -0.899 114.740 115.700 -0.102 0.000 1.703 226 S HA -0.269 4.192 4.470 -0.014 0.000 0.232 226 S C 0.506 174.999 174.600 -0.180 0.000 0.865 226 S CA 2.062 60.188 58.200 -0.123 0.000 1.462 226 S CB -1.038 62.112 63.200 -0.082 0.000 1.879 226 S HN 0.658 nan 8.310 nan 0.000 0.532 227 K N -0.119 120.165 120.400 -0.193 0.000 2.579 227 K HA 0.693 5.005 4.320 -0.014 0.000 0.284 227 K C -1.557 174.966 176.600 -0.128 0.000 0.990 227 K CA -1.011 55.130 56.287 -0.243 0.000 0.880 227 K CB 0.864 33.293 32.500 -0.118 0.000 1.488 227 K HN 0.040 nan 8.250 nan 0.000 0.425 228 F N 1.392 121.356 119.950 0.023 0.000 2.432 228 F HA 0.248 4.769 4.527 -0.011 0.000 0.329 228 F C 0.597 176.386 175.800 -0.018 0.000 1.076 228 F CA -0.903 57.078 58.000 -0.032 0.000 1.018 228 F CB 0.830 39.781 39.000 -0.083 0.000 1.201 228 F HN 0.724 nan 8.300 nan 0.000 0.489 229 D N -0.150 120.340 120.400 0.149 0.000 2.393 229 D HA 0.056 4.687 4.640 -0.014 0.000 0.246 229 D C 0.602 176.961 176.300 0.098 0.000 1.275 229 D CA -0.189 53.857 54.000 0.077 0.000 0.979 229 D CB 0.406 41.209 40.800 0.006 0.000 1.101 229 D HN 0.638 nan 8.370 nan 0.000 0.505 230 E N -1.134 119.130 120.200 0.107 0.000 2.152 230 E HA -0.213 4.128 4.350 -0.014 0.000 0.192 230 E C 1.757 178.288 176.600 -0.114 0.000 0.983 230 E CA 0.715 57.202 56.400 0.145 0.000 0.818 230 E CB -0.011 29.810 29.700 0.202 0.000 0.758 230 E HN 0.635 nan 8.360 nan 0.000 0.467 231 Q N 1.397 121.108 119.800 -0.149 0.000 2.020 231 Q HA -0.191 4.141 4.340 -0.014 0.000 0.198 231 Q C 2.309 178.139 176.000 -0.284 0.000 0.974 231 Q CA 1.263 56.931 55.803 -0.225 0.000 0.829 231 Q CB -0.013 28.616 28.738 -0.181 0.000 0.894 231 Q HN 0.045 nan 8.270 nan 0.000 0.433 232 R N -0.401 119.905 120.500 -0.324 0.000 2.083 232 R HA -0.132 4.200 4.340 -0.014 0.000 0.237 232 R C 2.095 177.978 176.300 -0.695 0.000 1.137 232 R CA 2.138 57.875 56.100 -0.605 0.000 0.951 232 R CB -0.397 29.519 30.300 -0.640 0.000 0.851 232 R HN 0.280 nan 8.270 nan 0.000 0.434 233 T N 0.459 114.856 114.554 -0.262 0.000 2.674 233 T HA -0.116 4.226 4.350 -0.014 0.000 0.265 233 T C 1.834 176.597 174.700 0.106 0.000 1.039 233 T CA 1.508 63.646 62.100 0.063 0.000 1.150 233 T CB -0.409 68.701 68.868 0.403 0.000 0.864 233 T HN 0.493 nan 8.240 nan 0.000 0.427 234 A N 1.140 123.914 122.820 -0.076 0.000 1.972 234 A HA -0.112 4.200 4.320 -0.014 0.000 0.219 234 A C 2.527 180.063 177.584 -0.079 0.000 1.169 234 A CA 2.005 53.932 52.037 -0.183 0.000 0.635 234 A CB -1.137 17.445 19.000 -0.696 0.000 0.810 234 A HN 0.495 nan 8.150 nan 0.000 0.446 235 T N -1.049 113.417 114.554 -0.147 0.000 2.737 235 T HA -0.110 4.232 4.350 -0.014 0.000 0.265 235 T C 1.756 176.494 174.700 0.063 0.000 1.038 235 T CA 1.467 63.507 62.100 -0.099 0.000 1.144 235 T CB -0.430 68.317 68.868 -0.202 0.000 0.866 235 T HN 0.488 nan 8.240 nan 0.000 0.434 236 Y N 1.408 121.681 120.300 -0.046 0.000 2.151 236 Y HA -0.079 4.463 4.550 -0.013 0.000 0.284 236 Y C 2.440 178.433 175.900 0.155 0.000 1.166 236 Y CA -0.254 57.860 58.100 0.023 0.000 1.163 236 Y CB -0.945 37.471 38.460 -0.073 0.000 0.974 236 Y HN 0.170 nan 8.280 nan 0.000 0.511 237 I N -0.595 120.195 120.570 0.367 0.000 2.226 237 I HA -0.260 3.902 4.170 -0.014 0.000 0.245 237 I C 2.196 178.426 176.117 0.189 0.000 1.100 237 I CA 1.529 63.006 61.300 0.296 0.000 1.374 237 I CB -1.678 36.506 38.000 0.307 0.000 1.057 237 I HN 0.186 nan 8.210 nan 0.000 0.413 238 T N 0.821 115.461 114.554 0.142 0.000 2.635 238 T HA -0.223 4.119 4.350 -0.014 0.000 0.267 238 T C 1.817 176.582 174.700 0.108 0.000 1.040 238 T CA 1.701 63.862 62.100 0.101 0.000 1.156 238 T CB -0.253 68.651 68.868 0.059 0.000 0.863 238 T HN 0.406 nan 8.240 nan 0.000 0.430 239 E N 0.544 120.819 120.200 0.125 0.000 2.058 239 E HA -0.097 4.245 4.350 -0.014 0.000 0.194 239 E C 2.294 178.959 176.600 0.107 0.000 0.997 239 E CA 0.977 57.452 56.400 0.125 0.000 0.801 239 E CB -0.314 29.465 29.700 0.132 0.000 0.746 239 E HN 0.388 nan 8.360 nan 0.000 0.450 240 L N 0.421 121.713 121.223 0.115 0.000 2.017 240 L HA -0.199 4.133 4.340 -0.014 0.000 0.208 240 L C 2.569 179.462 176.870 0.038 0.000 1.073 240 L CA 1.047 55.935 54.840 0.081 0.000 0.745 240 L CB -0.423 41.715 42.059 0.132 0.000 0.894 240 L HN 0.167 nan 8.230 nan 0.000 0.432 241 A N 0.112 122.969 122.820 0.061 0.000 1.902 241 A HA -0.253 4.059 4.320 -0.014 0.000 0.217 241 A C 1.979 179.563 177.584 0.001 0.000 1.181 241 A CA 2.234 54.290 52.037 0.032 0.000 0.623 241 A CB -0.848 18.192 19.000 0.066 0.000 0.818 241 A HN 0.534 nan 8.150 nan 0.000 0.443 242 N N -0.059 118.661 118.700 0.034 0.000 2.084 242 N HA -0.074 4.658 4.740 -0.014 0.000 0.190 242 N C 2.012 177.447 175.510 -0.125 0.000 1.030 242 N CA 1.153 54.232 53.050 0.049 0.000 0.849 242 N CB -0.264 38.324 38.487 0.167 0.000 1.012 242 N HN 0.490 nan 8.380 nan 0.000 0.423 243 A N 1.233 123.905 122.820 -0.247 0.000 1.877 243 A HA -0.100 4.212 4.320 -0.014 0.000 0.216 243 A C 2.149 179.587 177.584 -0.244 0.000 1.186 243 A CA 1.096 52.815 52.037 -0.529 0.000 0.620 243 A CB -0.810 18.034 19.000 -0.260 0.000 0.822 243 A HN 0.182 nan 8.150 nan 0.000 0.443 244 L N -0.577 120.542 121.223 -0.173 0.000 2.083 244 L HA -0.159 4.173 4.340 -0.014 0.000 0.209 244 L C 2.920 179.540 176.870 -0.417 0.000 1.083 244 L CA 1.509 56.197 54.840 -0.255 0.000 0.752 244 L CB -0.412 41.500 42.059 -0.244 0.000 0.899 244 L HN 0.524 nan 8.230 nan 0.000 0.433 245 S N -0.843 114.708 115.700 -0.248 0.000 2.383 245 S HA -0.246 4.216 4.470 -0.014 0.000 0.227 245 S C 2.075 176.661 174.600 -0.024 0.000 1.026 245 S CA 0.969 59.083 58.200 -0.144 0.000 0.981 245 S CB -0.328 62.855 63.200 -0.028 0.000 0.818 245 S HN 0.494 nan 8.310 nan 0.000 0.472 246 Y N 1.372 121.594 120.300 -0.129 0.000 2.181 246 Y HA -0.136 4.406 4.550 -0.013 0.000 0.288 246 Y C 2.576 178.460 175.900 -0.027 0.000 1.146 246 Y CA 1.573 59.637 58.100 -0.060 0.000 1.164 246 Y CB -0.959 37.437 38.460 -0.108 0.000 0.982 246 Y HN 0.398 nan 8.280 nan 0.000 0.515 247 C N 0.340 119.597 119.300 -0.072 0.000 2.413 247 C HA -0.234 4.217 4.460 -0.014 0.000 0.277 247 C C 2.562 177.563 174.990 0.017 0.000 1.228 247 C CA 1.763 60.745 59.018 -0.060 0.000 1.731 247 C CB -1.616 26.156 27.740 0.055 0.000 2.042 247 C HN 0.662 nan 8.230 nan 0.000 0.468 248 H N 0.633 119.666 119.070 -0.062 0.000 2.422 248 H HA -0.141 4.408 4.556 -0.012 0.000 0.298 248 H C 2.426 177.712 175.328 -0.069 0.000 1.098 248 H CA 1.432 57.455 56.048 -0.042 0.000 1.315 248 H CB -0.120 29.640 29.762 -0.005 0.000 1.382 248 H HN 0.622 nan 8.280 nan 0.000 0.523 249 S N 0.632 116.341 115.700 0.015 0.000 2.474 249 S HA -0.055 4.406 4.470 -0.014 0.000 0.235 249 S C 1.491 176.024 174.600 -0.111 0.000 0.997 249 S CA 0.703 58.874 58.200 -0.049 0.000 0.949 249 S CB 0.139 63.301 63.200 -0.063 0.000 0.766 249 S HN 0.217 nan 8.310 nan 0.000 0.517 250 K N 0.990 121.290 120.400 -0.167 0.000 2.399 250 K HA 0.286 4.597 4.320 -0.014 0.000 0.204 250 K C -0.050 176.510 176.600 -0.066 0.000 1.023 250 K CA -0.171 56.028 56.287 -0.147 0.000 1.127 250 K CB 0.017 32.375 32.500 -0.237 0.000 0.856 250 K HN 0.461 nan 8.250 nan 0.000 0.514 251 R N -0.162 120.316 120.500 -0.038 0.000 3.525 251 R HA -0.122 4.210 4.340 -0.014 0.000 0.276 251 R C -0.541 175.755 176.300 -0.007 0.000 1.116 251 R CA 0.311 56.396 56.100 -0.025 0.000 0.745 251 R CB -2.512 27.771 30.300 -0.029 0.000 1.185 251 R HN -0.101 nan 8.270 nan 0.000 0.454 252 V N 1.551 121.477 119.914 0.020 0.000 2.370 252 V HA 0.541 4.653 4.120 -0.014 0.000 0.283 252 V C 0.349 176.511 176.094 0.113 0.000 1.023 252 V CA -0.515 61.816 62.300 0.052 0.000 0.857 252 V CB 1.633 33.484 31.823 0.047 0.000 0.985 252 V HN 0.138 nan 8.190 nan 0.000 0.443 253 I N 2.307 122.933 120.570 0.093 0.000 3.042 253 I HA 0.511 4.673 4.170 -0.014 0.000 0.310 253 I C 0.525 176.775 176.117 0.222 0.000 1.117 253 I CA -0.373 60.991 61.300 0.106 0.000 1.003 253 I CB 1.646 39.633 38.000 -0.021 0.000 1.228 253 I HN 0.835 nan 8.210 nan 0.000 0.443 254 H N 2.764 121.906 119.070 0.121 0.000 2.770 254 H HA -0.144 4.404 4.556 -0.014 0.000 0.309 254 H C -0.308 175.071 175.328 0.085 0.000 1.206 254 H CA -0.353 55.766 56.048 0.119 0.000 1.147 254 H CB -0.253 29.594 29.762 0.142 0.000 1.422 254 H HN 0.328 nan 8.280 nan 0.000 0.420 255 R N 1.519 122.080 120.500 0.101 0.000 2.590 255 R HA 0.013 4.345 4.340 -0.014 0.000 0.274 255 R C 0.227 176.490 176.300 -0.061 0.000 1.061 255 R CA -0.061 56.038 56.100 -0.002 0.000 1.081 255 R CB 0.257 30.572 30.300 0.025 0.000 0.984 255 R HN 0.343 nan 8.270 nan 0.000 0.448 256 D N 3.360 123.688 120.400 -0.120 0.000 2.325 256 D HA 0.075 4.707 4.640 -0.014 0.000 0.251 256 D C 0.688 176.911 176.300 -0.128 0.000 1.196 256 D CA -0.164 53.748 54.000 -0.147 0.000 0.866 256 D CB 0.504 41.209 40.800 -0.157 0.000 1.101 256 D HN 0.552 nan 8.370 nan 0.000 0.476 257 I N 0.220 120.707 120.570 -0.138 0.000 3.707 257 I HA 0.297 4.459 4.170 -0.014 0.000 0.330 257 I C 0.276 176.274 176.117 -0.200 0.000 1.572 257 I CA -0.833 60.404 61.300 -0.106 0.000 1.104 257 I CB 0.191 38.182 38.000 -0.015 0.000 1.240 257 I HN -0.140 nan 8.210 nan 0.000 0.475 258 K N 2.401 122.554 120.400 -0.411 0.000 2.469 258 K HA 0.130 4.441 4.320 -0.014 0.000 0.274 258 K C -1.433 175.069 176.600 -0.163 0.000 0.983 258 K CA -1.017 54.936 56.287 -0.557 0.000 0.974 258 K CB 0.487 32.629 32.500 -0.596 0.000 0.913 258 K HN -0.042 nan 8.250 nan 0.000 0.493 259 P HA -0.252 nan 4.420 nan 0.000 0.216 259 P C 0.838 178.236 177.300 0.164 0.000 1.150 259 P CA 1.359 64.591 63.100 0.219 0.000 0.843 259 P CB 0.101 32.050 31.700 0.415 0.000 0.787 260 E N -1.006 119.218 120.200 0.041 0.000 2.347 260 E HA -0.114 4.227 4.350 -0.014 0.000 0.196 260 E C 0.500 177.060 176.600 -0.066 0.000 1.008 260 E CA 0.940 57.305 56.400 -0.058 0.000 0.852 260 E CB -0.875 28.641 29.700 -0.306 0.000 0.783 260 E HN 0.291 nan 8.360 nan 0.000 0.505 261 N N 0.782 119.434 118.700 -0.080 0.000 2.273 261 N HA 0.248 4.980 4.740 -0.014 0.000 0.231 261 N C -0.522 174.947 175.510 -0.068 0.000 1.134 261 N CA 0.080 53.075 53.050 -0.092 0.000 0.856 261 N CB 0.858 39.269 38.487 -0.128 0.000 1.068 261 N HN 0.163 nan 8.380 nan 0.000 0.510 262 L N 0.858 122.061 121.223 -0.032 0.000 2.385 262 L HA 0.548 4.880 4.340 -0.014 0.000 0.273 262 L C -0.337 176.505 176.870 -0.047 0.000 0.990 262 L CA -0.578 54.239 54.840 -0.039 0.000 0.821 262 L CB 2.128 44.179 42.059 -0.014 0.000 1.279 262 L HN -0.234 nan 8.230 nan 0.000 0.412 263 L N 3.305 124.485 121.223 -0.073 0.000 2.304 263 L HA 0.645 4.977 4.340 -0.014 0.000 0.268 263 L C -0.802 176.003 176.870 -0.109 0.000 1.010 263 L CA -0.770 54.022 54.840 -0.080 0.000 0.813 263 L CB 2.246 44.258 42.059 -0.079 0.000 1.315 263 L HN 0.424 nan 8.230 nan 0.000 0.445 264 L N 0.514 121.672 121.223 -0.110 0.000 2.349 264 L HA 0.542 4.874 4.340 -0.014 0.000 0.278 264 L C 0.411 177.213 176.870 -0.114 0.000 0.996 264 L CA -0.497 54.279 54.840 -0.107 0.000 0.825 264 L CB 1.712 43.718 42.059 -0.088 0.000 1.243 264 L HN 0.653 nan 8.230 nan 0.000 0.412 265 G N 0.496 109.242 108.800 -0.090 0.000 0.000 265 G HA2 0.195 4.147 3.960 -0.014 0.000 0.000 265 G HA3 0.195 4.147 3.960 -0.014 0.000 0.000 265 G C 1.004 175.854 174.900 -0.082 0.000 0.000 265 G CA 0.206 45.251 45.100 -0.092 0.000 0.000 265 G HN 0.717 nan 8.290 nan 0.000 0.000 266 S N -1.065 114.592 115.700 -0.071 0.000 2.423 266 S HA 0.009 4.471 4.470 -0.014 0.000 0.231 266 S C 1.988 176.566 174.600 -0.036 0.000 1.014 266 S CA 1.191 59.359 58.200 -0.053 0.000 0.965 266 S CB -0.085 63.096 63.200 -0.032 0.000 0.785 266 S HN 0.987 nan 8.310 nan 0.000 0.495 267 A N 0.624 123.426 122.820 -0.030 0.000 2.337 267 A HA 0.614 4.925 4.320 -0.014 0.000 0.227 267 A C 1.620 179.187 177.584 -0.030 0.000 1.259 267 A CA 0.274 52.294 52.037 -0.027 0.000 0.870 267 A CB -1.122 17.866 19.000 -0.020 0.000 0.927 267 A HN 1.399 nan 8.150 nan 0.000 0.497 268 G N 0.452 109.233 108.800 -0.031 0.000 2.153 268 G HA2 -0.278 3.673 3.960 -0.014 0.000 0.252 268 G HA3 -0.278 3.673 3.960 -0.014 0.000 0.252 268 G C 0.004 174.921 174.900 0.027 0.000 0.994 268 G CA 0.322 45.412 45.100 -0.017 0.000 0.698 268 G HN 0.936 nan 8.290 nan 0.000 0.521 269 E N 0.834 121.038 120.200 0.007 0.000 2.354 269 E HA 0.447 4.789 4.350 -0.014 0.000 0.269 269 E C 0.485 177.080 176.600 -0.009 0.000 1.036 269 E CA -0.914 55.500 56.400 0.024 0.000 0.876 269 E CB 1.572 31.276 29.700 0.006 0.000 1.009 269 E HN 0.739 nan 8.360 nan 0.000 0.416 270 L N 1.857 123.073 121.223 -0.012 0.000 2.397 270 L HA 0.355 4.687 4.340 -0.014 0.000 0.271 270 L C -0.686 176.153 176.870 -0.052 0.000 1.148 270 L CA -0.135 54.636 54.840 -0.115 0.000 0.825 270 L CB 0.413 42.324 42.059 -0.246 0.000 1.117 270 L HN 0.443 nan 8.230 nan 0.000 0.456 271 K N 6.672 127.030 120.400 -0.070 0.000 2.545 271 K HA 0.436 4.748 4.320 -0.014 0.000 0.252 271 K C -0.948 175.621 176.600 -0.052 0.000 0.948 271 K CA -0.487 55.775 56.287 -0.042 0.000 0.827 271 K CB 1.860 34.330 32.500 -0.050 0.000 1.128 271 K HN 0.686 nan 8.250 nan 0.000 0.429 272 I N 2.550 123.098 120.570 -0.038 0.000 2.517 272 I HA 0.060 4.222 4.170 -0.014 0.000 0.285 272 I C 0.801 176.873 176.117 -0.075 0.000 1.106 272 I CA -0.115 61.154 61.300 -0.052 0.000 1.402 272 I CB 0.839 38.813 38.000 -0.043 0.000 1.399 272 I HN 0.560 nan 8.210 nan 0.000 0.535 273 A N 6.360 129.126 122.820 -0.091 0.000 2.286 273 A HA 0.396 4.708 4.320 -0.014 0.000 0.286 273 A C -0.392 177.087 177.584 -0.174 0.000 1.097 273 A CA -0.690 51.282 52.037 -0.109 0.000 0.821 273 A CB 0.402 19.345 19.000 -0.096 0.000 1.076 273 A HN 0.681 nan 8.150 nan 0.000 0.490 274 D N -0.285 119.981 120.400 -0.223 0.000 2.229 274 D HA 0.489 5.121 4.640 -0.014 0.000 0.249 274 D C -0.336 175.699 176.300 -0.441 0.000 1.027 274 D CA -0.012 53.669 54.000 -0.531 0.000 0.923 274 D CB 0.397 40.737 40.800 -0.767 0.000 1.174 274 D HN 0.456 nan 8.370 nan 0.000 0.443 275 F N -0.545 119.264 119.950 -0.235 0.000 3.030 275 F HA -0.173 4.346 4.527 -0.013 0.000 0.309 275 F C 1.675 177.011 175.800 -0.774 0.000 0.941 275 F CA 0.193 57.817 58.000 -0.628 0.000 1.082 275 F CB -1.914 36.692 39.000 -0.658 0.000 1.113 275 F HN 0.558 nan 8.300 nan 0.000 0.716 276 G N 0.928 109.513 108.800 -0.358 0.000 2.450 276 G HA2 -0.276 3.676 3.960 -0.014 0.000 0.220 276 G HA3 -0.276 3.676 3.960 -0.014 0.000 0.220 276 G C 1.276 176.046 174.900 -0.216 0.000 1.130 276 G CA 0.813 45.767 45.100 -0.244 0.000 0.760 276 G HN 0.842 nan 8.290 nan 0.000 0.557 277 W N 1.651 122.956 121.300 0.008 0.000 2.538 277 W HA 0.007 4.659 4.660 -0.014 0.000 0.254 277 W C 1.653 178.220 176.519 0.080 0.000 1.249 277 W CA 0.960 58.325 57.345 0.033 0.000 1.253 277 W CB -1.067 28.420 29.460 0.044 0.000 1.130 277 W HN 0.371 nan 8.180 nan 0.000 0.618 278 S N 0.191 115.559 115.700 -0.553 0.000 2.575 278 S HA 0.261 4.722 4.470 -0.014 0.000 0.215 278 S C 0.275 174.645 174.600 -0.383 0.000 0.966 278 S CA -0.141 57.815 58.200 -0.406 0.000 0.911 278 S CB -0.407 62.317 63.200 -0.792 0.000 0.780 278 S HN -0.034 nan 8.310 nan 0.000 0.514 279 V N 3.149 122.864 119.914 -0.333 0.000 2.604 279 V HA 0.371 4.483 4.120 -0.014 0.000 0.305 279 V C -0.268 175.668 176.094 -0.263 0.000 1.043 279 V CA -1.045 61.073 62.300 -0.303 0.000 0.888 279 V CB 1.353 33.052 31.823 -0.207 0.000 0.995 279 V HN 0.459 nan 8.190 nan 0.000 0.429 280 H N 2.661 121.633 119.070 -0.163 0.000 3.034 280 H HA 0.202 4.750 4.556 -0.014 0.000 0.324 280 H C 0.648 175.903 175.328 -0.122 0.000 1.015 280 H CA 0.539 56.508 56.048 -0.131 0.000 1.429 280 H CB 0.835 30.527 29.762 -0.118 0.000 1.429 280 H HN 0.859 nan 8.280 nan 0.000 0.585 281 A N 5.866 128.697 122.820 0.018 0.000 2.483 281 A HA 0.153 4.465 4.320 -0.014 0.000 0.238 281 A C -1.749 175.787 177.584 -0.081 0.000 1.070 281 A CA -1.088 50.916 52.037 -0.055 0.000 0.770 281 A CB -0.475 18.510 19.000 -0.026 0.000 1.008 281 A HN 0.491 nan 8.150 nan 0.000 0.497 282 P HA 0.025 nan 4.420 nan 0.000 0.259 282 P C 0.930 178.201 177.300 -0.048 0.000 1.163 282 P CA 1.302 64.275 63.100 -0.213 0.000 0.760 282 P CB 0.321 31.747 31.700 -0.456 0.000 0.762 283 S N 2.503 118.201 115.700 -0.003 0.000 4.077 283 S HA -0.355 4.106 4.470 -0.014 0.000 0.529 283 S C 1.106 175.717 174.600 0.018 0.000 1.462 283 S CA 2.535 60.754 58.200 0.031 0.000 3.796 283 S CB -1.797 61.460 63.200 0.096 0.000 1.681 283 S HN 0.834 nan 8.310 nan 0.000 0.458 284 S N -0.717 115.004 115.700 0.035 0.000 2.671 284 S HA 0.247 4.709 4.470 -0.014 0.000 0.231 284 S C 0.661 175.293 174.600 0.053 0.000 0.882 284 S CA 0.070 58.291 58.200 0.034 0.000 1.476 284 S CB 0.141 63.360 63.200 0.032 0.000 1.257 284 S HN 0.531 nan 8.310 nan 0.000 0.633 285 R N 1.469 122.007 120.500 0.063 0.000 2.140 285 R HA 0.259 4.590 4.340 -0.014 0.000 0.213 285 R C 0.220 176.571 176.300 0.085 0.000 1.059 285 R CA 0.192 56.344 56.100 0.087 0.000 1.000 285 R CB -0.041 30.338 30.300 0.131 0.000 0.910 285 R HN 0.311 nan 8.270 nan 0.000 0.455 286 R N 1.636 122.175 120.500 0.065 0.000 2.254 286 R HA 0.479 4.810 4.340 -0.014 0.000 0.318 286 R C -0.512 175.839 176.300 0.085 0.000 1.031 286 R CA -0.192 55.951 56.100 0.072 0.000 0.905 286 R CB 1.543 31.866 30.300 0.038 0.000 1.050 286 R HN 0.032 nan 8.270 nan 0.000 0.456 287 A N 1.937 124.823 122.820 0.110 0.000 2.320 287 A HA 0.776 5.088 4.320 -0.014 0.000 0.334 287 A C -0.509 177.172 177.584 0.162 0.000 1.147 287 A CA -0.529 51.607 52.037 0.165 0.000 0.820 287 A CB 1.481 20.634 19.000 0.256 0.000 1.218 287 A HN 0.805 nan 8.150 nan 0.000 0.482 288 A N 0.300 123.242 122.820 0.203 0.000 2.309 288 A HA 0.857 5.168 4.320 -0.014 0.000 0.317 288 A C 0.085 177.818 177.584 0.248 0.000 1.134 288 A CA -0.265 51.874 52.037 0.172 0.000 0.866 288 A CB 1.126 20.200 19.000 0.122 0.000 1.329 288 A HN 1.403 nan 8.150 nan 0.000 0.477 289 L N -1.221 120.109 121.223 0.180 0.000 2.604 289 L HA 0.190 4.521 4.340 -0.014 0.000 0.150 289 L C 0.042 176.976 176.870 0.106 0.000 1.292 289 L CA 0.538 55.488 54.840 0.183 0.000 0.977 289 L CB 0.822 43.012 42.059 0.218 0.000 1.943 289 L HN 0.937 nan 8.230 nan 0.000 0.508 290 C N 0.912 120.263 119.300 0.085 0.000 2.975 290 C HA 0.858 5.309 4.460 -0.014 0.000 0.234 290 C C 0.592 175.623 174.990 0.068 0.000 1.666 290 C CA -0.515 58.541 59.018 0.063 0.000 1.534 290 C CB -1.018 26.748 27.740 0.043 0.000 2.642 290 C HN 0.811 nan 8.230 nan 0.000 0.516 291 G N 0.962 109.807 108.800 0.075 0.000 2.373 291 G HA2 0.193 4.145 3.960 -0.014 0.000 0.634 291 G HA3 0.193 4.145 3.960 -0.014 0.000 0.634 291 G C -0.707 174.243 174.900 0.084 0.000 1.267 291 G CA -0.462 44.681 45.100 0.072 0.000 1.008 291 G HN 0.408 nan 8.290 nan 0.000 0.497 292 T N 1.514 116.120 114.554 0.086 0.000 2.743 292 T HA 0.374 4.716 4.350 -0.014 0.000 0.293 292 T C 1.742 176.513 174.700 0.119 0.000 0.945 292 T CA 0.257 62.418 62.100 0.103 0.000 1.030 292 T CB 1.382 70.306 68.868 0.092 0.000 0.912 292 T HN 0.887 nan 8.240 nan 0.000 0.483 293 L N 3.705 124.969 121.223 0.067 0.000 1.997 293 L HA -0.177 4.154 4.340 -0.014 0.000 0.216 293 L C 2.049 178.948 176.870 0.048 0.000 1.074 293 L CA 2.037 56.870 54.840 -0.012 0.000 0.763 293 L CB -0.411 41.525 42.059 -0.204 0.000 0.890 293 L HN 0.614 nan 8.230 nan 0.000 0.434 294 D N -1.676 118.787 120.400 0.104 0.000 2.182 294 D HA -0.226 4.405 4.640 -0.014 0.000 0.201 294 D C 1.726 178.095 176.300 0.115 0.000 0.986 294 D CA 1.556 55.626 54.000 0.117 0.000 0.847 294 D CB -0.077 40.805 40.800 0.137 0.000 0.942 294 D HN 0.481 nan 8.370 nan 0.000 0.467 295 Y N 0.133 120.509 120.300 0.126 0.000 2.457 295 Y HA 0.233 4.775 4.550 -0.015 0.000 0.263 295 Y C 0.845 176.891 175.900 0.243 0.000 1.164 295 Y CA -0.218 57.996 58.100 0.190 0.000 1.274 295 Y CB 0.312 38.842 38.460 0.116 0.000 1.097 295 Y HN -0.180 nan 8.280 nan 0.000 0.523 296 L N 4.184 125.538 121.223 0.218 0.000 2.410 296 L HA 0.153 4.484 4.340 -0.014 0.000 0.273 296 L C -2.034 174.689 176.870 -0.245 0.000 1.152 296 L CA -1.814 53.039 54.840 0.023 0.000 0.855 296 L CB 0.549 42.584 42.059 -0.041 0.000 1.129 296 L HN -0.090 nan 8.230 nan 0.000 0.463 297 P HA 0.199 nan 4.420 nan 0.000 0.276 297 P C -2.390 174.301 177.300 -1.015 0.000 1.244 297 P CA -1.765 60.502 63.100 -1.388 0.000 0.801 297 P CB 0.452 31.550 31.700 -1.003 0.000 1.006 298 P HA -0.158 nan 4.420 nan 0.000 0.218 298 P C 1.477 178.444 177.300 -0.555 0.000 1.149 298 P CA 1.508 64.139 63.100 -0.781 0.000 0.817 298 P CB -0.201 31.006 31.700 -0.821 0.000 0.785 299 E N 0.022 119.894 120.200 -0.547 0.000 2.204 299 E HA -0.151 4.191 4.350 -0.014 0.000 0.195 299 E C 1.706 178.158 176.600 -0.248 0.000 0.990 299 E CA 1.219 57.415 56.400 -0.340 0.000 0.821 299 E CB -1.105 28.436 29.700 -0.264 0.000 0.750 299 E HN 0.306 nan 8.360 nan 0.000 0.477 300 M N 0.878 120.294 119.600 -0.306 0.000 2.419 300 M HA 0.120 4.592 4.480 -0.014 0.000 0.264 300 M C 2.348 178.558 176.300 -0.151 0.000 1.082 300 M CA 0.884 56.041 55.300 -0.240 0.000 1.119 300 M CB -0.118 32.287 32.600 -0.326 0.000 1.398 300 M HN 0.181 nan 8.290 nan 0.000 0.453 301 I N -2.927 117.543 120.570 -0.167 0.000 3.956 301 I HA 0.131 4.293 4.170 -0.014 0.000 0.333 301 I C 0.301 176.431 176.117 0.023 0.000 1.302 301 I CA 0.397 61.678 61.300 -0.032 0.000 1.122 301 I CB -0.000 37.980 38.000 -0.032 0.000 1.013 301 I HN 0.100 nan 8.210 nan 0.000 0.405 302 E N 1.831 121.993 120.200 -0.063 0.000 2.496 302 E HA 0.275 4.616 4.350 -0.014 0.000 0.200 302 E C 1.079 177.666 176.600 -0.022 0.000 1.016 302 E CA 0.144 56.531 56.400 -0.022 0.000 0.962 302 E CB 0.626 30.298 29.700 -0.046 0.000 1.071 302 E HN 0.599 nan 8.360 nan 0.000 0.457 303 G N 2.507 111.291 108.800 -0.025 0.000 2.361 303 G HA2 -0.347 3.605 3.960 -0.014 0.000 0.294 303 G HA3 -0.347 3.605 3.960 -0.014 0.000 0.294 303 G C 0.254 175.140 174.900 -0.023 0.000 1.004 303 G CA 0.460 45.549 45.100 -0.019 0.000 0.870 303 G HN 0.138 nan 8.290 nan 0.000 0.510 304 R N -1.499 118.975 120.500 -0.043 0.000 2.549 304 R HA 0.613 4.944 4.340 -0.014 0.000 0.259 304 R C 0.806 177.091 176.300 -0.025 0.000 1.095 304 R CA -0.983 55.093 56.100 -0.040 0.000 1.148 304 R CB 0.381 30.643 30.300 -0.063 0.000 1.181 304 R HN 0.285 nan 8.270 nan 0.000 0.571 305 M N 1.777 121.359 119.600 -0.029 0.000 2.240 305 M HA 0.011 4.483 4.480 -0.014 0.000 0.333 305 M C -0.013 176.278 176.300 -0.015 0.000 1.110 305 M CA 0.638 55.917 55.300 -0.035 0.000 1.173 305 M CB 0.405 32.969 32.600 -0.060 0.000 1.458 305 M HN 0.518 nan 8.290 nan 0.000 0.458 306 H N 1.401 120.398 119.070 -0.120 0.000 2.895 306 H HA 0.711 5.259 4.556 -0.014 0.000 0.373 306 H C -1.903 173.344 175.328 -0.135 0.000 1.174 306 H CA -0.878 55.078 56.048 -0.152 0.000 1.144 306 H CB 1.577 31.209 29.762 -0.216 0.000 1.793 306 H HN 0.750 nan 8.280 nan 0.000 0.551 307 D N 0.938 121.256 120.400 -0.136 0.000 3.158 307 D HA -0.013 4.619 4.640 -0.014 0.000 0.314 307 D C 1.129 177.381 176.300 -0.080 0.000 1.308 307 D CA -0.333 53.563 54.000 -0.173 0.000 1.001 307 D CB -0.006 40.712 40.800 -0.138 0.000 1.389 307 D HN 0.560 nan 8.370 nan 0.000 0.595 308 E N 0.258 120.365 120.200 -0.154 0.000 2.331 308 E HA -0.205 4.137 4.350 -0.014 0.000 0.199 308 E C 0.859 177.441 176.600 -0.030 0.000 1.008 308 E CA 0.931 57.176 56.400 -0.257 0.000 0.843 308 E CB -0.190 29.153 29.700 -0.595 0.000 0.761 308 E HN 0.239 nan 8.360 nan 0.000 0.507 309 K N 1.133 121.544 120.400 0.018 0.000 2.439 309 K HA -0.017 4.295 4.320 -0.014 0.000 0.197 309 K C 2.287 178.962 176.600 0.125 0.000 1.041 309 K CA 0.925 57.263 56.287 0.085 0.000 0.970 309 K CB -0.340 32.192 32.500 0.054 0.000 0.773 309 K HN 0.325 nan 8.250 nan 0.000 0.479 310 V N -0.675 119.301 119.914 0.104 0.000 2.392 310 V HA -0.217 3.895 4.120 -0.014 0.000 0.249 310 V C 1.555 177.799 176.094 0.250 0.000 1.059 310 V CA 1.818 64.193 62.300 0.125 0.000 1.051 310 V CB -0.400 31.420 31.823 -0.005 0.000 0.658 310 V HN 0.060 nan 8.190 nan 0.000 0.455 311 D N 0.413 120.969 120.400 0.261 0.000 2.219 311 D HA -0.044 4.588 4.640 -0.014 0.000 0.205 311 D C 2.148 178.586 176.300 0.230 0.000 0.970 311 D CA 1.039 55.206 54.000 0.278 0.000 0.851 311 D CB -0.011 40.999 40.800 0.350 0.000 0.943 311 D HN 0.368 nan 8.370 nan 0.000 0.488 312 L N 0.005 121.362 121.223 0.223 0.000 2.109 312 L HA -0.102 4.230 4.340 -0.014 0.000 0.207 312 L C 2.300 179.274 176.870 0.173 0.000 1.086 312 L CA 0.891 55.836 54.840 0.174 0.000 0.760 312 L CB -1.158 40.997 42.059 0.161 0.000 0.910 312 L HN 0.321 nan 8.230 nan 0.000 0.437 313 W N 1.264 122.592 121.300 0.046 0.000 2.354 313 W HA -0.220 4.432 4.660 -0.013 0.000 0.315 313 W C 2.425 178.960 176.519 0.028 0.000 1.206 313 W CA 1.768 59.123 57.345 0.016 0.000 1.290 313 W CB -0.252 29.202 29.460 -0.009 0.000 1.152 313 W HN 0.131 nan 8.180 nan 0.000 0.489 314 S N 1.423 117.311 115.700 0.313 0.000 2.374 314 S HA -0.254 4.207 4.470 -0.014 0.000 0.227 314 S C 1.708 176.372 174.600 0.107 0.000 1.037 314 S CA 1.712 60.077 58.200 0.275 0.000 1.024 314 S CB -0.888 62.505 63.200 0.322 0.000 0.861 314 S HN 0.204 nan 8.310 nan 0.000 0.456 315 L N 1.737 123.001 121.223 0.069 0.000 2.131 315 L HA 0.037 4.369 4.340 -0.014 0.000 0.210 315 L C 2.290 179.116 176.870 -0.072 0.000 1.092 315 L CA 1.616 56.471 54.840 0.025 0.000 0.759 315 L CB -1.313 40.782 42.059 0.060 0.000 0.903 315 L HN 0.340 nan 8.230 nan 0.000 0.435 316 G N -1.618 107.077 108.800 -0.176 0.000 2.402 316 G HA2 -0.159 3.793 3.960 -0.014 0.000 0.216 316 G HA3 -0.159 3.793 3.960 -0.014 0.000 0.216 316 G C 1.538 176.188 174.900 -0.416 0.000 1.162 316 G CA 0.935 45.849 45.100 -0.309 0.000 0.777 316 G HN 0.287 nan 8.290 nan 0.000 0.539 317 V N 0.858 120.450 119.914 -0.537 0.000 2.307 317 V HA -0.089 4.023 4.120 -0.014 0.000 0.245 317 V C 2.732 178.579 176.094 -0.412 0.000 1.045 317 V CA 1.241 63.164 62.300 -0.629 0.000 1.024 317 V CB -0.514 30.776 31.823 -0.888 0.000 0.651 317 V HN 0.308 nan 8.190 nan 0.000 0.449 318 L N -0.482 120.605 121.223 -0.227 0.000 2.012 318 L HA -0.289 4.042 4.340 -0.014 0.000 0.210 318 L C 2.665 179.242 176.870 -0.489 0.000 1.073 318 L CA 2.364 57.025 54.840 -0.297 0.000 0.748 318 L CB -0.475 41.433 42.059 -0.252 0.000 0.891 318 L HN 0.560 nan 8.230 nan 0.000 0.431 319 C N -0.941 118.229 119.300 -0.217 0.000 2.413 319 C HA -0.271 4.181 4.460 -0.014 0.000 0.276 319 C C 2.729 177.742 174.990 0.038 0.000 1.248 319 C CA 1.072 60.094 59.018 0.007 0.000 1.742 319 C CB -0.926 26.848 27.740 0.057 0.000 2.017 319 C HN 0.624 nan 8.230 nan 0.000 0.481 320 Y N 1.232 121.427 120.300 -0.176 0.000 2.114 320 Y HA -0.186 4.355 4.550 -0.013 0.000 0.284 320 Y C 2.499 178.338 175.900 -0.100 0.000 1.143 320 Y CA 2.436 60.443 58.100 -0.155 0.000 1.135 320 Y CB -0.539 37.708 38.460 -0.354 0.000 0.980 320 Y HN 0.460 nan 8.280 nan 0.000 0.499 321 E N -0.406 119.853 120.200 0.097 0.000 2.058 321 E HA -0.232 4.110 4.350 -0.014 0.000 0.194 321 E C 1.974 178.632 176.600 0.097 0.000 0.997 321 E CA 1.681 58.123 56.400 0.070 0.000 0.801 321 E CB -0.342 29.378 29.700 0.033 0.000 0.746 321 E HN 0.444 nan 8.360 nan 0.000 0.450 322 F N 0.683 120.675 119.950 0.069 0.000 2.091 322 F HA -0.197 4.321 4.527 -0.013 0.000 0.299 322 F C 2.228 178.028 175.800 -0.001 0.000 1.103 322 F CA 1.059 59.098 58.000 0.065 0.000 1.228 322 F CB -0.875 38.332 39.000 0.346 0.000 0.984 322 F HN 0.113 nan 8.300 nan 0.000 0.477 323 L N -1.297 120.064 121.223 0.230 0.000 2.179 323 L HA -0.106 4.226 4.340 -0.014 0.000 0.208 323 L C 2.009 178.949 176.870 0.116 0.000 1.096 323 L CA 0.522 55.458 54.840 0.160 0.000 0.779 323 L CB -0.328 41.788 42.059 0.096 0.000 0.922 323 L HN -0.053 nan 8.230 nan 0.000 0.443 324 V N -1.553 118.341 119.914 -0.034 0.000 3.212 324 V HA 0.298 4.410 4.120 -0.014 0.000 0.244 324 V C 1.579 177.694 176.094 0.035 0.000 1.151 324 V CA 0.925 63.217 62.300 -0.013 0.000 1.119 324 V CB 0.454 32.032 31.823 -0.409 0.000 0.838 324 V HN 0.551 nan 8.190 nan 0.000 0.470 325 G N 1.448 110.243 108.800 -0.009 0.000 2.176 325 G HA2 -0.223 3.729 3.960 -0.014 0.000 0.232 325 G HA3 -0.223 3.729 3.960 -0.014 0.000 0.232 325 G C 0.184 175.098 174.900 0.022 0.000 0.986 325 G CA 0.367 45.450 45.100 -0.028 0.000 0.643 325 G HN 0.726 nan 8.290 nan 0.000 0.522 326 K N -0.326 120.120 120.400 0.076 0.000 2.536 326 K HA 0.728 5.040 4.320 -0.014 0.000 0.269 326 K C -3.402 173.287 176.600 0.149 0.000 0.965 326 K CA -2.111 54.237 56.287 0.102 0.000 0.860 326 K CB 3.253 35.806 32.500 0.089 0.000 1.423 326 K HN 0.024 nan 8.250 nan 0.000 0.438 327 P HA 0.172 nan 4.420 nan 0.000 0.276 327 P C -2.101 174.950 177.300 -0.414 0.000 1.244 327 P CA -1.505 61.510 63.100 -0.141 0.000 0.801 327 P CB 0.629 32.227 31.700 -0.170 0.000 1.006 328 P HA -0.016 nan 4.420 nan 0.000 0.226 328 P C 0.411 177.020 177.300 -1.152 0.000 1.153 328 P CA 1.303 63.370 63.100 -1.722 0.000 0.777 328 P CB -0.141 30.034 31.700 -2.541 0.000 0.794 329 F N -0.463 119.287 119.950 -0.335 0.000 2.654 329 F HA 0.292 4.811 4.527 -0.014 0.000 0.303 329 F C 0.947 176.683 175.800 -0.108 0.000 1.099 329 F CA -1.156 56.740 58.000 -0.173 0.000 1.270 329 F CB -0.589 38.337 39.000 -0.123 0.000 1.024 329 F HN -0.146 nan 8.300 nan 0.000 0.548 330 E N 2.167 122.358 120.200 -0.014 0.000 2.585 330 E HA 0.320 4.662 4.350 -0.014 0.000 0.252 330 E C -0.168 176.450 176.600 0.030 0.000 0.981 330 E CA 0.055 56.465 56.400 0.016 0.000 0.943 330 E CB 0.409 30.113 29.700 0.008 0.000 0.923 330 E HN 0.331 nan 8.360 nan 0.000 0.486 331 A N 4.168 127.014 122.820 0.043 0.000 2.530 331 A HA 0.321 4.632 4.320 -0.014 0.000 0.288 331 A C 0.069 177.685 177.584 0.053 0.000 1.172 331 A CA -0.574 51.491 52.037 0.047 0.000 0.733 331 A CB 1.301 20.334 19.000 0.054 0.000 1.320 331 A HN 0.848 nan 8.150 nan 0.000 0.419 332 N N -0.762 117.970 118.700 0.053 0.000 2.250 332 N HA -0.025 4.707 4.740 -0.014 0.000 0.181 332 N C 0.915 176.469 175.510 0.073 0.000 1.017 332 N CA 1.366 54.450 53.050 0.057 0.000 0.866 332 N CB 0.006 38.521 38.487 0.047 0.000 0.985 332 N HN 0.817 nan 8.380 nan 0.000 0.429 333 T N -2.852 111.750 114.554 0.081 0.000 2.897 333 T HA 0.090 4.432 4.350 -0.014 0.000 0.278 333 T C 0.595 175.387 174.700 0.153 0.000 0.981 333 T CA -0.672 61.497 62.100 0.114 0.000 0.973 333 T CB 1.335 70.265 68.868 0.103 0.000 1.092 333 T HN 0.095 nan 8.240 nan 0.000 0.543 334 Y N 0.767 121.093 120.300 0.044 0.000 2.347 334 Y HA 0.106 4.648 4.550 -0.013 0.000 0.294 334 Y C 2.786 178.727 175.900 0.069 0.000 1.117 334 Y CA 1.301 59.432 58.100 0.053 0.000 1.184 334 Y CB -0.201 38.279 38.460 0.032 0.000 1.047 334 Y HN 0.786 nan 8.280 nan 0.000 0.546 335 Q N -0.610 119.357 119.800 0.279 0.000 2.297 335 Q HA -0.111 4.221 4.340 -0.014 0.000 0.204 335 Q C 1.658 177.762 176.000 0.174 0.000 0.962 335 Q CA 1.246 57.164 55.803 0.191 0.000 0.879 335 Q CB -0.129 28.678 28.738 0.116 0.000 0.947 335 Q HN 0.356 nan 8.270 nan 0.000 0.462 336 E N 1.013 121.288 120.200 0.124 0.000 2.051 336 E HA -0.070 4.271 4.350 -0.014 0.000 0.189 336 E C 2.064 178.710 176.600 0.077 0.000 0.979 336 E CA 1.331 57.788 56.400 0.095 0.000 0.803 336 E CB -0.083 29.660 29.700 0.073 0.000 0.761 336 E HN 0.332 nan 8.360 nan 0.000 0.451 337 T N 1.103 115.688 114.554 0.052 0.000 2.653 337 T HA -0.236 4.106 4.350 -0.014 0.000 0.268 337 T C 1.734 176.423 174.700 -0.018 0.000 1.035 337 T CA 1.802 63.911 62.100 0.015 0.000 1.154 337 T CB -0.610 68.230 68.868 -0.046 0.000 0.862 337 T HN 0.291 nan 8.240 nan 0.000 0.441 338 Y N 2.052 122.273 120.300 -0.132 0.000 2.128 338 Y HA -0.177 4.365 4.550 -0.013 0.000 0.284 338 Y C 2.489 178.329 175.900 -0.101 0.000 1.154 338 Y CA 1.926 59.949 58.100 -0.128 0.000 1.149 338 Y CB -0.220 38.189 38.460 -0.084 0.000 0.976 338 Y HN 0.071 nan 8.280 nan 0.000 0.505 339 K N 0.212 120.615 120.400 0.005 0.000 2.097 339 K HA -0.177 4.135 4.320 -0.014 0.000 0.205 339 K C 2.250 178.769 176.600 -0.136 0.000 1.050 339 K CA 1.366 57.603 56.287 -0.084 0.000 0.938 339 K CB -0.169 32.370 32.500 0.066 0.000 0.718 339 K HN 0.314 nan 8.250 nan 0.000 0.442 340 R N 0.429 120.888 120.500 -0.069 0.000 2.091 340 R HA -0.101 4.231 4.340 -0.014 0.000 0.238 340 R C 2.354 178.522 176.300 -0.220 0.000 1.136 340 R CA 1.731 57.829 56.100 -0.003 0.000 0.959 340 R CB -0.350 30.048 30.300 0.164 0.000 0.856 340 R HN 0.284 nan 8.270 nan 0.000 0.437 341 I N -0.287 119.967 120.570 -0.526 0.000 2.163 341 I HA -0.278 3.883 4.170 -0.014 0.000 0.240 341 I C 2.617 178.422 176.117 -0.519 0.000 1.081 341 I CA 1.249 62.020 61.300 -0.882 0.000 1.353 341 I CB -0.417 37.162 38.000 -0.703 0.000 1.054 341 I HN 0.154 nan 8.210 nan 0.000 0.407 342 S N 0.572 115.985 115.700 -0.479 0.000 2.382 342 S HA -0.136 4.326 4.470 -0.014 0.000 0.228 342 S C 2.085 176.618 174.600 -0.112 0.000 1.027 342 S CA 1.253 59.265 58.200 -0.313 0.000 0.991 342 S CB -0.128 62.808 63.200 -0.439 0.000 0.823 342 S HN 0.261 nan 8.310 nan 0.000 0.469 343 R N 0.487 120.912 120.500 -0.124 0.000 2.297 343 R HA 0.167 4.498 4.340 -0.014 0.000 0.197 343 R C 0.530 176.852 176.300 0.037 0.000 0.943 343 R CA 0.462 56.531 56.100 -0.051 0.000 1.038 343 R CB -0.355 29.916 30.300 -0.049 0.000 0.957 343 R HN 0.375 nan 8.270 nan 0.000 0.484 344 V N 1.971 121.938 119.914 0.089 0.000 5.961 344 V HA -0.239 3.872 4.120 -0.014 0.000 0.311 344 V C -0.348 175.971 176.094 0.373 0.000 0.552 344 V CA 1.077 63.587 62.300 0.350 0.000 0.641 344 V CB -1.913 30.160 31.823 0.416 0.000 0.286 344 V HN 0.374 nan 8.190 nan 0.000 0.939 345 E N 1.508 121.913 120.200 0.342 0.000 1.993 345 E HA 0.594 4.936 4.350 -0.014 0.000 0.271 345 E C -0.234 176.505 176.600 0.231 0.000 1.008 345 E CA -0.312 56.189 56.400 0.168 0.000 0.814 345 E CB 0.778 30.528 29.700 0.082 0.000 1.098 345 E HN 0.724 nan 8.360 nan 0.000 0.407 346 F N -0.320 119.563 119.950 -0.110 0.000 2.613 346 F HA 0.701 5.220 4.527 -0.014 0.000 0.310 346 F C -0.556 175.003 175.800 -0.403 0.000 1.085 346 F CA -0.918 56.834 58.000 -0.413 0.000 0.945 346 F CB 1.637 40.115 39.000 -0.871 0.000 1.298 346 F HN 0.082 nan 8.300 nan 0.000 0.455 347 T N -0.826 113.523 114.554 -0.342 0.000 2.883 347 T HA 0.723 5.064 4.350 -0.014 0.000 0.296 347 T C -1.378 173.172 174.700 -0.249 0.000 1.117 347 T CA -0.739 61.152 62.100 -0.348 0.000 1.006 347 T CB 1.702 70.468 68.868 -0.170 0.000 1.191 347 T HN 0.510 nan 8.240 nan 0.000 0.508 348 F N 1.273 121.238 119.950 0.025 0.000 2.422 348 F HA 0.600 5.119 4.527 -0.012 0.000 0.333 348 F C -2.028 173.651 175.800 -0.202 0.000 1.095 348 F CA -2.265 55.697 58.000 -0.063 0.000 1.038 348 F CB 0.604 39.531 39.000 -0.122 0.000 1.156 348 F HN 0.394 nan 8.300 nan 0.000 0.483 349 P HA 0.072 nan 4.420 nan 0.000 0.269 349 P C 0.204 177.234 177.300 -0.449 0.000 1.215 349 P CA -0.078 62.784 63.100 -0.397 0.000 0.780 349 P CB 0.718 31.935 31.700 -0.804 0.000 0.898 350 D N 0.764 121.006 120.400 -0.263 0.000 2.190 350 D HA -0.171 4.460 4.640 -0.014 0.000 0.200 350 D C 1.507 177.728 176.300 -0.133 0.000 0.992 350 D CA 1.396 55.313 54.000 -0.138 0.000 0.854 350 D CB -0.539 40.245 40.800 -0.026 0.000 0.936 350 D HN 0.524 nan 8.370 nan 0.000 0.462 351 F N 0.286 120.229 119.950 -0.011 0.000 2.502 351 F HA 0.065 4.583 4.527 -0.015 0.000 0.298 351 F C 0.823 176.596 175.800 -0.046 0.000 1.111 351 F CA -0.297 57.690 58.000 -0.022 0.000 1.445 351 F CB -1.126 37.865 39.000 -0.015 0.000 1.081 351 F HN -0.332 nan 8.300 nan 0.000 0.558 352 V N 3.156 122.891 119.914 -0.298 0.000 2.540 352 V HA 0.085 4.197 4.120 -0.014 0.000 0.297 352 V C 0.951 176.915 176.094 -0.218 0.000 1.024 352 V CA -0.028 62.139 62.300 -0.221 0.000 1.105 352 V CB -0.094 31.493 31.823 -0.393 0.000 0.938 352 V HN 0.528 nan 8.190 nan 0.000 0.482 353 T N 1.278 115.739 114.554 -0.155 0.000 2.849 353 T HA 0.239 4.581 4.350 -0.014 0.000 0.284 353 T C 0.954 175.502 174.700 -0.253 0.000 1.004 353 T CA -0.297 61.733 62.100 -0.117 0.000 1.021 353 T CB 1.310 70.195 68.868 0.028 0.000 1.013 353 T HN 0.614 nan 8.240 nan 0.000 0.527 354 E N 1.095 121.198 120.200 -0.162 0.000 2.150 354 E HA 0.030 4.372 4.350 -0.014 0.000 0.193 354 E C 2.223 178.701 176.600 -0.202 0.000 0.985 354 E CA 1.790 58.080 56.400 -0.184 0.000 0.814 354 E CB -1.070 28.579 29.700 -0.086 0.000 0.752 354 E HN 0.877 nan 8.360 nan 0.000 0.466 355 G N 0.234 108.949 108.800 -0.140 0.000 2.418 355 G HA2 -0.213 3.739 3.960 -0.014 0.000 0.217 355 G HA3 -0.213 3.739 3.960 -0.014 0.000 0.217 355 G C 1.698 176.241 174.900 -0.596 0.000 1.158 355 G CA 1.064 46.124 45.100 -0.068 0.000 0.771 355 G HN 0.438 nan 8.290 nan 0.000 0.545 356 A N 0.981 123.026 122.820 -1.292 0.000 1.873 356 A HA 0.015 4.327 4.320 -0.014 0.000 0.215 356 A C 2.440 179.522 177.584 -0.836 0.000 1.186 356 A CA 1.574 52.697 52.037 -1.522 0.000 0.616 356 A CB -0.390 17.789 19.000 -1.369 0.000 0.823 356 A HN 0.352 nan 8.150 nan 0.000 0.442 357 R N -0.509 119.509 120.500 -0.803 0.000 2.105 357 R HA -0.178 4.154 4.340 -0.014 0.000 0.239 357 R C 1.980 178.086 176.300 -0.324 0.000 1.135 357 R CA 1.652 57.207 56.100 -0.907 0.000 0.967 357 R CB -0.487 29.243 30.300 -0.949 0.000 0.861 357 R HN 0.701 nan 8.270 nan 0.000 0.442 358 D N 0.492 120.749 120.400 -0.238 0.000 2.097 358 D HA -0.168 4.464 4.640 -0.014 0.000 0.195 358 D C 1.787 178.046 176.300 -0.069 0.000 0.989 358 D CA 0.786 54.760 54.000 -0.045 0.000 0.827 358 D CB 0.036 40.888 40.800 0.085 0.000 0.966 358 D HN 0.023 nan 8.370 nan 0.000 0.456 359 L N 0.407 121.454 121.223 -0.293 0.000 2.017 359 L HA -0.056 4.276 4.340 -0.014 0.000 0.208 359 L C 2.156 178.916 176.870 -0.184 0.000 1.073 359 L CA 1.587 56.168 54.840 -0.431 0.000 0.745 359 L CB -0.615 41.073 42.059 -0.619 0.000 0.894 359 L HN 0.231 nan 8.230 nan 0.000 0.432 360 I N -1.114 119.366 120.570 -0.149 0.000 2.286 360 I HA -0.289 3.872 4.170 -0.014 0.000 0.248 360 I C 2.321 178.464 176.117 0.044 0.000 1.115 360 I CA 1.347 62.618 61.300 -0.048 0.000 1.392 360 I CB -0.343 37.722 38.000 0.108 0.000 1.065 360 I HN 0.228 nan 8.210 nan 0.000 0.418 361 S N 0.280 116.097 115.700 0.195 0.000 2.383 361 S HA -0.109 4.353 4.470 -0.014 0.000 0.227 361 S C 2.037 176.732 174.600 0.160 0.000 1.026 361 S CA 1.017 59.391 58.200 0.290 0.000 0.981 361 S CB -0.212 63.159 63.200 0.285 0.000 0.818 361 S HN 0.373 nan 8.310 nan 0.000 0.472 362 R N 0.648 121.203 120.500 0.091 0.000 2.096 362 R HA 0.053 4.385 4.340 -0.014 0.000 0.235 362 R C 2.112 178.453 176.300 0.069 0.000 1.127 362 R CA 0.976 57.126 56.100 0.084 0.000 0.968 362 R CB -0.412 29.934 30.300 0.077 0.000 0.861 362 R HN 0.353 nan 8.270 nan 0.000 0.440 363 L N 0.448 121.678 121.223 0.013 0.000 2.072 363 L HA -0.073 4.258 4.340 -0.014 0.000 0.205 363 L C 1.199 178.052 176.870 -0.028 0.000 1.079 363 L CA 0.778 55.611 54.840 -0.011 0.000 0.752 363 L CB -0.085 41.926 42.059 -0.080 0.000 0.906 363 L HN 0.137 nan 8.230 nan 0.000 0.436 364 L N 1.162 122.307 121.223 -0.130 0.000 2.873 364 L HA 0.116 4.447 4.340 -0.014 0.000 0.236 364 L C -0.008 176.999 176.870 0.229 0.000 1.375 364 L CA -0.182 54.526 54.840 -0.219 0.000 1.239 364 L CB -0.543 41.132 42.059 -0.640 0.000 1.603 364 L HN 0.036 nan 8.230 nan 0.000 0.430 365 K N -0.274 120.302 120.400 0.292 0.000 2.249 365 K HA 0.052 4.363 4.320 -0.014 0.000 0.280 365 K C 0.817 177.638 176.600 0.367 0.000 1.033 365 K CA -0.261 56.207 56.287 0.302 0.000 0.946 365 K CB 1.530 34.152 32.500 0.204 0.000 1.005 365 K HN 0.178 nan 8.250 nan 0.000 0.469 366 H N 1.752 120.953 119.070 0.217 0.000 2.387 366 H HA -0.127 4.420 4.556 -0.014 0.000 0.299 366 H C 0.394 175.733 175.328 0.018 0.000 1.099 366 H CA 1.529 57.629 56.048 0.087 0.000 1.315 366 H CB 0.323 30.106 29.762 0.035 0.000 1.380 366 H HN 0.416 nan 8.280 nan 0.000 0.513 367 N N 0.540 119.332 118.700 0.154 0.000 2.406 367 N HA 0.040 4.771 4.740 -0.014 0.000 0.251 367 N C -1.974 173.564 175.510 0.046 0.000 1.069 367 N CA -2.196 50.902 53.050 0.079 0.000 0.947 367 N CB 1.207 39.767 38.487 0.123 0.000 1.111 367 N HN 0.130 nan 8.380 nan 0.000 0.497 368 P HA -0.098 nan 4.420 nan 0.000 0.217 368 P C 0.934 178.261 177.300 0.045 0.000 1.148 368 P CA 1.150 64.261 63.100 0.018 0.000 0.828 368 P CB 0.354 32.039 31.700 -0.024 0.000 0.783 369 S N -0.752 114.971 115.700 0.038 0.000 2.423 369 S HA -0.125 4.336 4.470 -0.014 0.000 0.231 369 S C 1.691 176.326 174.600 0.058 0.000 1.014 369 S CA 1.019 59.244 58.200 0.042 0.000 0.965 369 S CB -0.588 62.631 63.200 0.032 0.000 0.785 369 S HN 0.382 nan 8.310 nan 0.000 0.495 370 Q N 0.278 120.120 119.800 0.071 0.000 2.425 370 Q HA 0.155 4.487 4.340 -0.014 0.000 0.204 370 Q C 0.178 176.235 176.000 0.095 0.000 0.933 370 Q CA 0.080 55.931 55.803 0.081 0.000 0.939 370 Q CB 0.226 29.016 28.738 0.087 0.000 1.044 370 Q HN 0.361 nan 8.270 nan 0.000 0.513 371 R N 2.130 122.692 120.500 0.103 0.000 2.623 371 R HA 0.089 4.421 4.340 -0.014 0.000 0.271 371 R C -2.261 174.099 176.300 0.100 0.000 1.043 371 R CA -1.391 54.777 56.100 0.113 0.000 1.083 371 R CB -0.189 30.190 30.300 0.132 0.000 0.974 371 R HN -0.011 nan 8.270 nan 0.000 0.436 372 P HA -0.011 nan 4.420 nan 0.000 0.272 372 P C -0.247 177.113 177.300 0.100 0.000 1.240 372 P CA 0.051 63.210 63.100 0.098 0.000 0.791 372 P CB 0.537 32.299 31.700 0.104 0.000 0.978 373 M N 0.680 120.337 119.600 0.095 0.000 2.228 373 M HA 0.122 4.594 4.480 -0.014 0.000 0.326 373 M C 1.643 178.001 176.300 0.096 0.000 1.122 373 M CA -0.162 55.197 55.300 0.097 0.000 1.161 373 M CB 0.060 32.711 32.600 0.085 0.000 1.437 373 M HN 0.236 nan 8.290 nan 0.000 0.465 374 L N 1.256 122.534 121.223 0.092 0.000 2.191 374 L HA -0.223 4.109 4.340 -0.014 0.000 0.212 374 L C 2.613 179.529 176.870 0.076 0.000 1.103 374 L CA 0.967 55.850 54.840 0.072 0.000 0.769 374 L CB -0.584 41.493 42.059 0.030 0.000 0.908 374 L HN 0.697 nan 8.230 nan 0.000 0.438 375 R N 0.316 120.862 120.500 0.077 0.000 2.115 375 R HA -0.132 4.200 4.340 -0.014 0.000 0.230 375 R C 1.721 178.074 176.300 0.088 0.000 1.111 375 R CA 1.153 57.298 56.100 0.076 0.000 0.976 375 R CB -0.908 29.433 30.300 0.068 0.000 0.870 375 R HN 0.452 nan 8.270 nan 0.000 0.445 376 E N 0.992 121.251 120.200 0.097 0.000 2.107 376 E HA -0.056 4.286 4.350 -0.014 0.000 0.191 376 E C 2.072 178.768 176.600 0.159 0.000 0.982 376 E CA 1.021 57.492 56.400 0.118 0.000 0.809 376 E CB -0.008 29.762 29.700 0.116 0.000 0.756 376 E HN 0.020 nan 8.360 nan 0.000 0.459 377 V N 1.412 121.409 119.914 0.139 0.000 2.287 377 V HA -0.271 3.841 4.120 -0.014 0.000 0.248 377 V C 2.276 178.468 176.094 0.164 0.000 1.053 377 V CA 1.570 63.959 62.300 0.148 0.000 1.027 377 V CB -0.438 31.449 31.823 0.108 0.000 0.646 377 V HN 0.276 nan 8.190 nan 0.000 0.447 378 L N -0.441 120.856 121.223 0.124 0.000 2.191 378 L HA -0.140 4.191 4.340 -0.014 0.000 0.212 378 L C 2.096 179.028 176.870 0.103 0.000 1.103 378 L CA 1.463 56.365 54.840 0.104 0.000 0.769 378 L CB -0.353 41.755 42.059 0.081 0.000 0.908 378 L HN 0.406 nan 8.230 nan 0.000 0.438 379 E N -2.102 118.166 120.200 0.113 0.000 2.501 379 E HA 0.008 4.350 4.350 -0.014 0.000 0.200 379 E C -0.056 176.611 176.600 0.111 0.000 1.016 379 E CA -0.224 56.231 56.400 0.090 0.000 0.921 379 E CB 0.211 29.950 29.700 0.065 0.000 1.034 379 E HN 0.371 nan 8.360 nan 0.000 0.468 380 H N 1.756 120.878 119.070 0.087 0.000 2.848 380 H HA 0.012 4.559 4.556 -0.015 0.000 0.341 380 H C -1.463 173.936 175.328 0.117 0.000 1.060 380 H CA -1.374 54.742 56.048 0.114 0.000 1.444 380 H CB 1.048 30.904 29.762 0.156 0.000 1.446 380 H HN -0.124 nan 8.280 nan 0.000 0.583 381 P HA -0.182 nan 4.420 nan 0.000 0.218 381 P C 1.204 178.576 177.300 0.120 0.000 1.148 381 P CA 1.093 64.156 63.100 -0.060 0.000 0.822 381 P CB -0.096 31.531 31.700 -0.121 0.000 0.784 382 W N 0.635 122.030 121.300 0.157 0.000 2.388 382 W HA -0.111 4.548 4.660 -0.002 0.000 0.294 382 W C 1.962 178.575 176.519 0.157 0.000 1.212 382 W CA 1.052 58.518 57.345 0.201 0.000 1.271 382 W CB -0.570 29.056 29.460 0.277 0.000 1.126 382 W HN -0.259 nan 8.180 nan 0.000 0.535 383 I N 0.648 121.358 120.570 0.233 0.000 2.252 383 I HA -0.246 3.916 4.170 -0.014 0.000 0.245 383 I C 2.578 178.628 176.117 -0.112 0.000 1.102 383 I CA 2.242 63.528 61.300 -0.023 0.000 1.385 383 I CB -1.860 36.236 38.000 0.160 0.000 1.064 383 I HN 0.163 nan 8.210 nan 0.000 0.414 384 T N -0.800 113.738 114.554 -0.027 0.000 2.904 384 T HA 0.045 4.387 4.350 -0.014 0.000 0.267 384 T C 2.036 176.680 174.700 -0.093 0.000 1.059 384 T CA 0.906 62.977 62.100 -0.049 0.000 1.137 384 T CB -0.357 68.505 68.868 -0.010 0.000 0.879 384 T HN 0.230 nan 8.240 nan 0.000 0.467 385 A N 2.385 125.138 122.820 -0.113 0.000 1.972 385 A HA -0.055 4.257 4.320 -0.014 0.000 0.219 385 A C 2.350 179.811 177.584 -0.205 0.000 1.169 385 A CA 1.481 53.439 52.037 -0.131 0.000 0.635 385 A CB -0.478 18.465 19.000 -0.096 0.000 0.810 385 A HN 0.602 nan 8.150 nan 0.000 0.446 386 N N -1.325 117.168 118.700 -0.344 0.000 2.294 386 N HA 0.049 4.781 4.740 -0.014 0.000 0.186 386 N C 0.003 175.331 175.510 -0.303 0.000 1.107 386 N CA 0.364 53.181 53.050 -0.390 0.000 0.884 386 N CB 0.510 38.582 38.487 -0.691 0.000 1.030 386 N HN 0.253 nan 8.380 nan 0.000 0.482 387 S N 0.933 116.483 115.700 -0.250 0.000 2.512 387 S HA 0.238 4.700 4.470 -0.014 0.000 0.291 387 S C 0.794 175.329 174.600 -0.109 0.000 1.151 387 S CA -0.634 57.468 58.200 -0.164 0.000 1.120 387 S CB 0.036 63.159 63.200 -0.128 0.000 1.029 387 S HN 0.261 nan 8.310 nan 0.000 0.485 388 S N 3.164 118.804 115.700 -0.101 0.000 2.559 388 S HA 0.276 4.737 4.470 -0.014 0.000 0.226 388 S C 0.492 175.058 174.600 -0.056 0.000 1.000 388 S CA -0.393 57.764 58.200 -0.073 0.000 0.948 388 S CB -0.158 62.997 63.200 -0.075 0.000 0.870 388 S HN 0.649 nan 8.310 nan 0.000 0.497 389 K N 3.111 123.475 120.400 -0.059 0.000 2.447 389 K HA 0.184 4.496 4.320 -0.014 0.000 0.281 389 K C -2.552 174.030 176.600 -0.030 0.000 1.031 389 K CA -1.324 54.936 56.287 -0.046 0.000 1.019 389 K CB 0.048 32.519 32.500 -0.049 0.000 0.918 389 K HN 0.107 nan 8.250 nan 0.000 0.476 390 P HA 0.022 nan 4.420 nan 0.000 0.264 390 P C -0.850 176.443 177.300 -0.011 0.000 1.193 390 P CA -0.006 63.084 63.100 -0.016 0.000 0.763 390 P CB 1.093 32.784 31.700 -0.015 0.000 0.810 391 S N 0.000 115.698 115.700 -0.003 0.000 2.498 391 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 391 S CA 0.000 58.201 58.200 0.002 0.000 1.107 391 S CB 0.000 63.212 63.200 0.019 0.000 0.593 391 S HN 0.000 nan 8.310 nan 0.000 0.517