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 2dyl_1_A DATA FIRST_RESID 119 DATA SEQUENCE TGYLTIGGQR YQAEINDLEN LGEMXXXXXX QVWKMRFRKT GHVIAVKQMR DATA SEQUENCE RSGNKEENKR ILMDLDVVLK SHDCPYIVQC FGTFITNTDV FIAMELMGTC DATA SEQUENCE AEKLKKRMQG PIPERILGKM TVAIVKALYY LKEKHGVIHR DVKPSNILLD DATA SEQUENCE ERGQIKLCDF GISXXXXXXX XXXXXXXCAA YMAPERIDXX XXXXXXYDIR DATA SEQUENCE ADVWSLGISL VELATGQFPY KNCKTDFEVL TKVLQEEPPL LPGHMGFSGD DATA SEQUENCE FQSFVKDCLT KDHRKRPKYN KLLEHSFIKR YETLEVDVAS WFKDVMAKTE 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 119 T HA 0.000 nan 4.350 nan 0.000 0.228 119 T C 0.000 174.685 174.700 -0.026 0.000 1.109 119 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 119 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 120 G N -0.523 108.286 108.800 0.015 0.000 2.482 120 G HA2 0.538 4.497 3.960 -0.002 0.000 0.317 120 G HA3 0.538 4.497 3.960 -0.002 0.000 0.317 120 G C -0.781 174.228 174.900 0.181 0.000 1.241 120 G CA -0.604 44.529 45.100 0.055 0.000 0.967 120 G HN 0.187 nan 8.290 nan 0.000 0.482 121 Y N -1.568 118.577 120.300 -0.258 0.000 3.994 121 Y HA -0.170 4.378 4.550 -0.002 0.000 0.236 121 Y C 0.120 176.000 175.900 -0.034 0.000 1.272 121 Y CA 0.467 58.527 58.100 -0.067 0.000 1.940 121 Y CB -2.284 36.242 38.460 0.110 0.000 1.599 121 Y HN 0.583 nan 8.280 nan 0.000 0.686 122 L N -1.202 119.947 121.223 -0.123 0.000 2.493 122 L HA 0.738 5.077 4.340 -0.002 0.000 0.265 122 L C -0.053 176.739 176.870 -0.130 0.000 0.954 122 L CA -0.932 53.892 54.840 -0.027 0.000 0.844 122 L CB 2.336 44.397 42.059 0.004 0.000 1.302 122 L HN -0.120 nan 8.230 nan 0.000 0.405 123 T N 3.580 118.099 114.554 -0.059 0.000 2.797 123 T HA 0.666 5.015 4.350 -0.002 0.000 0.279 123 T C -0.314 174.380 174.700 -0.010 0.000 0.991 123 T CA -0.197 61.834 62.100 -0.114 0.000 0.979 123 T CB 1.307 69.950 68.868 -0.376 0.000 0.943 123 T HN 0.365 nan 8.240 nan 0.000 0.444 124 I N 3.033 123.593 120.570 -0.017 0.000 2.420 124 I HA 0.472 4.641 4.170 -0.002 0.000 0.282 124 I C 0.452 176.494 176.117 -0.125 0.000 1.019 124 I CA -0.637 60.658 61.300 -0.008 0.000 1.130 124 I CB 1.580 39.590 38.000 0.016 0.000 1.262 124 I HN 0.753 nan 8.210 nan 0.000 0.454 125 G N 3.408 112.072 108.800 -0.227 0.000 3.418 125 G HA2 0.499 4.457 3.960 -0.002 0.000 0.325 125 G HA3 0.499 4.457 3.960 -0.002 0.000 0.325 125 G C 0.597 175.401 174.900 -0.161 0.000 1.556 125 G CA 0.164 44.975 45.100 -0.482 0.000 1.047 125 G HN 0.918 nan 8.290 nan 0.000 0.500 126 G N 1.120 109.885 108.800 -0.058 0.000 4.039 126 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.220 126 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.220 126 G C 0.530 175.416 174.900 -0.023 0.000 1.391 126 G CA 0.567 45.663 45.100 -0.007 0.000 0.920 126 G HN 0.760 nan 8.290 nan 0.000 0.599 127 Q N 0.143 119.924 119.800 -0.032 0.000 2.427 127 Q HA 0.691 5.030 4.340 -0.002 0.000 0.232 127 Q C 0.065 175.941 176.000 -0.206 0.000 1.018 127 Q CA -0.697 54.995 55.803 -0.185 0.000 0.965 127 Q CB 1.436 29.927 28.738 -0.411 0.000 1.232 127 Q HN 0.608 nan 8.270 nan 0.000 0.510 128 R N 0.663 120.959 120.500 -0.340 0.000 2.435 128 R HA 0.407 4.745 4.340 -0.002 0.000 0.308 128 R C -1.562 174.615 176.300 -0.206 0.000 0.975 128 R CA -0.196 55.806 56.100 -0.164 0.000 0.867 128 R CB 0.474 30.720 30.300 -0.089 0.000 1.171 128 R HN 0.423 nan 8.270 nan 0.000 0.470 129 Y N 1.865 122.206 120.300 0.068 0.000 2.364 129 Y HA 0.315 4.864 4.550 -0.002 0.000 0.340 129 Y C 0.242 176.236 175.900 0.157 0.000 0.975 129 Y CA -1.058 57.140 58.100 0.163 0.000 1.089 129 Y CB 1.477 40.157 38.460 0.366 0.000 1.192 129 Y HN 0.329 nan 8.280 nan 0.000 0.454 130 Q N 1.727 121.710 119.800 0.305 0.000 2.417 130 Q HA 0.745 5.084 4.340 -0.002 0.000 0.241 130 Q C -0.379 175.826 176.000 0.341 0.000 1.008 130 Q CA -0.167 55.788 55.803 0.254 0.000 0.901 130 Q CB 1.669 30.526 28.738 0.199 0.000 1.259 130 Q HN 0.896 nan 8.270 nan 0.000 0.489 131 A N 0.874 123.894 122.820 0.333 0.000 2.567 131 A HA 0.547 4.866 4.320 -0.002 0.000 0.291 131 A C -1.379 176.390 177.584 0.308 0.000 1.048 131 A CA -0.702 51.543 52.037 0.347 0.000 0.661 131 A CB 1.431 20.625 19.000 0.323 0.000 1.288 131 A HN 0.732 nan 8.150 nan 0.000 0.424 132 E N 0.250 120.471 120.200 0.036 0.000 2.433 132 E HA 0.508 4.857 4.350 -0.002 0.000 0.273 132 E C -0.275 175.938 176.600 -0.645 0.000 0.950 132 E CA -0.905 55.346 56.400 -0.249 0.000 0.796 132 E CB 1.020 30.778 29.700 0.096 0.000 1.330 132 E HN 0.360 nan 8.360 nan 0.000 0.455 133 I N 1.459 121.552 120.570 -0.794 0.000 2.399 133 I HA -0.239 3.930 4.170 -0.002 0.000 0.254 133 I C 1.355 177.157 176.117 -0.525 0.000 1.146 133 I CA 1.142 61.928 61.300 -0.857 0.000 1.412 133 I CB -1.139 36.430 38.000 -0.719 0.000 1.076 133 I HN 0.501 nan 8.210 nan 0.000 0.432 134 N N 0.652 119.170 118.700 -0.302 0.000 2.459 134 N HA -0.123 4.616 4.740 -0.002 0.000 0.181 134 N C 0.895 176.313 175.510 -0.155 0.000 1.046 134 N CA 0.764 53.700 53.050 -0.190 0.000 0.904 134 N CB -0.105 38.323 38.487 -0.099 0.000 0.964 134 N HN 0.364 nan 8.380 nan 0.000 0.444 135 D N 0.610 120.926 120.400 -0.141 0.000 2.363 135 D HA 0.107 4.746 4.640 -0.002 0.000 0.226 135 D C 0.243 176.543 176.300 0.001 0.000 1.020 135 D CA 0.310 54.295 54.000 -0.024 0.000 0.892 135 D CB 0.312 41.208 40.800 0.161 0.000 0.900 135 D HN 0.226 nan 8.370 nan 0.000 0.531 136 L N 0.964 122.096 121.223 -0.152 0.000 2.313 136 L HA 0.358 4.697 4.340 -0.002 0.000 0.283 136 L C 0.285 177.057 176.870 -0.165 0.000 1.013 136 L CA -0.674 54.078 54.840 -0.147 0.000 0.816 136 L CB 2.192 44.071 42.059 -0.300 0.000 1.236 136 L HN -0.180 nan 8.230 nan 0.000 0.419 137 E N 3.419 123.557 120.200 -0.103 0.000 2.156 137 E HA 0.122 4.471 4.350 -0.002 0.000 0.279 137 E C -0.651 175.881 176.600 -0.114 0.000 0.965 137 E CA -0.756 55.576 56.400 -0.113 0.000 0.789 137 E CB 1.212 30.866 29.700 -0.077 0.000 1.098 137 E HN 0.439 nan 8.360 nan 0.000 0.397 138 N N 5.019 123.616 118.700 -0.172 0.000 2.405 138 N HA 0.058 4.797 4.740 -0.002 0.000 0.260 138 N C 0.005 175.462 175.510 -0.089 0.000 1.152 138 N CA 0.105 53.039 53.050 -0.194 0.000 0.948 138 N CB 0.558 38.804 38.487 -0.402 0.000 1.111 138 N HN 0.615 nan 8.380 nan 0.000 0.485 139 L N 2.502 123.724 121.223 -0.002 0.000 2.741 139 L HA 0.380 4.719 4.340 -0.002 0.000 0.237 139 L C 1.086 178.014 176.870 0.097 0.000 1.178 139 L CA -0.311 54.553 54.840 0.039 0.000 0.973 139 L CB -0.604 41.485 42.059 0.050 0.000 1.255 139 L HN 0.700 nan 8.230 nan 0.000 0.498 140 G N 0.467 109.363 108.800 0.160 0.000 2.570 140 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.686 140 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.686 140 G C -0.813 174.352 174.900 0.441 0.000 1.257 140 G CA -0.810 44.457 45.100 0.278 0.000 0.846 140 G HN 0.155 nan 8.290 nan 0.000 0.627 141 E N -0.762 119.665 120.200 0.380 0.000 2.369 141 E HA 0.731 5.080 4.350 -0.002 0.000 0.255 141 E C 0.795 177.427 176.600 0.054 0.000 1.172 141 E CA -0.311 56.160 56.400 0.119 0.000 0.932 141 E CB 0.470 30.115 29.700 -0.092 0.000 1.040 141 E HN 0.541 nan 8.360 nan 0.000 0.454 150 V N 1.020 120.663 119.914 -0.452 0.000 2.334 150 V HA 0.472 4.591 4.120 -0.002 0.000 0.281 150 V C -1.113 174.842 176.094 -0.231 0.000 1.016 150 V CA -0.450 61.698 62.300 -0.253 0.000 0.832 150 V CB -0.072 31.681 31.823 -0.118 0.000 0.999 150 V HN 0.633 nan 8.190 nan 0.000 0.439 151 W N 2.809 124.148 121.300 0.065 0.000 2.516 151 W HA 0.623 5.282 4.660 -0.002 0.000 0.343 151 W C 0.291 176.842 176.519 0.053 0.000 1.094 151 W CA -0.827 56.553 57.345 0.059 0.000 1.250 151 W CB 1.181 30.683 29.460 0.070 0.000 1.308 151 W HN 0.345 nan 8.180 nan 0.000 0.588 152 K N 3.016 123.605 120.400 0.313 0.000 2.211 152 K HA 0.592 4.910 4.320 -0.002 0.000 0.275 152 K C -0.651 176.049 176.600 0.167 0.000 1.024 152 K CA -0.216 56.187 56.287 0.193 0.000 0.887 152 K CB 0.510 33.096 32.500 0.143 0.000 1.084 152 K HN 0.574 nan 8.250 nan 0.000 0.463 153 M N 2.782 122.460 119.600 0.130 0.000 2.631 153 M HA 0.442 4.921 4.480 -0.002 0.000 0.288 153 M C -0.748 175.596 176.300 0.074 0.000 1.260 153 M CA -1.054 54.286 55.300 0.067 0.000 0.842 153 M CB 2.534 35.148 32.600 0.024 0.000 1.743 153 M HN 0.493 nan 8.290 nan 0.000 0.461 154 R N 0.944 121.471 120.500 0.046 0.000 2.494 154 R HA 0.451 4.790 4.340 -0.002 0.000 0.305 154 R C -1.675 174.691 176.300 0.111 0.000 0.959 154 R CA -0.502 55.640 56.100 0.071 0.000 0.864 154 R CB 1.369 31.683 30.300 0.023 0.000 1.159 154 R HN 0.594 nan 8.270 nan 0.000 0.446 155 F N 5.560 125.481 119.950 -0.048 0.000 2.439 155 F HA 0.252 4.778 4.527 -0.002 0.000 0.356 155 F C 0.991 176.735 175.800 -0.095 0.000 1.161 155 F CA -0.737 57.213 58.000 -0.084 0.000 1.151 155 F CB 0.407 39.358 39.000 -0.082 0.000 1.222 155 F HN 0.637 nan 8.300 nan 0.000 0.558 156 R N 3.363 123.765 120.500 -0.165 0.000 2.133 156 R HA -0.217 4.121 4.340 -0.002 0.000 0.247 156 R C 1.851 177.888 176.300 -0.437 0.000 1.151 156 R CA 1.862 57.811 56.100 -0.252 0.000 0.971 156 R CB -0.114 30.081 30.300 -0.175 0.000 0.866 156 R HN 0.605 nan 8.270 nan 0.000 0.447 157 K N -0.367 119.530 120.400 -0.839 0.000 2.211 157 K HA -0.117 4.202 4.320 -0.002 0.000 0.204 157 K C 1.890 178.122 176.600 -0.614 0.000 1.047 157 K CA 1.842 57.656 56.287 -0.788 0.000 0.935 157 K CB 0.036 31.907 32.500 -1.048 0.000 0.728 157 K HN 0.409 nan 8.250 nan 0.000 0.452 158 T N -5.863 108.302 114.554 -0.648 0.000 2.966 158 T HA 0.243 4.592 4.350 -0.002 0.000 0.254 158 T C 1.298 175.841 174.700 -0.262 0.000 0.961 158 T CA 0.458 62.352 62.100 -0.343 0.000 0.915 158 T CB 1.080 69.817 68.868 -0.217 0.000 1.186 158 T HN 0.241 nan 8.240 nan 0.000 0.505 159 G N 1.154 109.831 108.800 -0.204 0.000 2.175 159 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.244 159 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.244 159 G C -0.126 174.720 174.900 -0.091 0.000 0.982 159 G CA 0.034 45.050 45.100 -0.140 0.000 0.641 159 G HN 0.807 nan 8.290 nan 0.000 0.527 160 H N -0.098 118.964 119.070 -0.013 0.000 2.928 160 H HA 0.401 4.956 4.556 -0.002 0.000 0.338 160 H C 0.472 175.837 175.328 0.061 0.000 1.047 160 H CA 0.656 56.716 56.048 0.019 0.000 1.435 160 H CB 1.117 30.876 29.762 -0.004 0.000 1.428 160 H HN 0.154 nan 8.280 nan 0.000 0.590 161 V N 6.004 126.027 119.914 0.182 0.000 2.427 161 V HA 0.294 4.413 4.120 -0.002 0.000 0.286 161 V C 0.379 176.590 176.094 0.195 0.000 1.034 161 V CA -0.341 62.049 62.300 0.150 0.000 0.893 161 V CB 0.567 32.453 31.823 0.104 0.000 0.982 161 V HN 0.615 nan 8.190 nan 0.000 0.452 162 I N 2.012 122.696 120.570 0.190 0.000 3.145 162 I HA 1.009 5.178 4.170 -0.002 0.000 0.313 162 I C -0.209 176.011 176.117 0.172 0.000 1.122 162 I CA -1.134 60.303 61.300 0.228 0.000 0.987 162 I CB 2.312 40.484 38.000 0.287 0.000 1.236 162 I HN 0.550 nan 8.210 nan 0.000 0.453 163 A N 2.512 125.418 122.820 0.144 0.000 2.303 163 A HA 0.831 5.149 4.320 -0.002 0.000 0.317 163 A C -0.701 176.971 177.584 0.146 0.000 1.149 163 A CA -0.574 51.535 52.037 0.120 0.000 0.822 163 A CB 1.328 20.362 19.000 0.057 0.000 1.131 163 A HN 0.624 nan 8.150 nan 0.000 0.493 164 V N 2.603 122.634 119.914 0.195 0.000 2.610 164 V HA 0.259 4.377 4.120 -0.002 0.000 0.298 164 V C -0.443 175.814 176.094 0.272 0.000 1.067 164 V CA -0.770 61.686 62.300 0.260 0.000 0.894 164 V CB 1.763 33.783 31.823 0.329 0.000 1.015 164 V HN 0.931 nan 8.190 nan 0.000 0.432 165 K N 3.323 123.836 120.400 0.188 0.000 2.234 165 K HA 0.466 4.785 4.320 -0.002 0.000 0.282 165 K C -0.359 176.326 176.600 0.143 0.000 1.039 165 K CA -0.402 55.945 56.287 0.100 0.000 0.928 165 K CB 1.809 34.332 32.500 0.039 0.000 1.039 165 K HN 0.700 nan 8.250 nan 0.000 0.470 166 Q N 4.389 124.237 119.800 0.079 0.000 2.372 166 Q HA 0.245 4.584 4.340 -0.002 0.000 0.259 166 Q C -1.167 174.766 176.000 -0.112 0.000 0.993 166 Q CA -0.364 55.413 55.803 -0.044 0.000 0.854 166 Q CB 1.078 29.907 28.738 0.151 0.000 1.231 166 Q HN 0.545 nan 8.270 nan 0.000 0.462 167 M N 4.971 124.473 119.600 -0.163 0.000 2.088 167 M HA 0.403 4.882 4.480 -0.002 0.000 0.346 167 M C -1.030 175.193 176.300 -0.129 0.000 1.111 167 M CA -0.449 54.787 55.300 -0.107 0.000 1.017 167 M CB 0.603 33.162 32.600 -0.069 0.000 1.568 167 M HN 0.553 nan 8.290 nan 0.000 0.445 168 R N 3.812 124.260 120.500 -0.086 0.000 2.308 168 R HA 0.243 4.582 4.340 -0.002 0.000 0.305 168 R C 1.060 177.337 176.300 -0.038 0.000 1.053 168 R CA -0.436 55.626 56.100 -0.064 0.000 0.957 168 R CB 0.777 31.059 30.300 -0.031 0.000 1.022 168 R HN 0.753 nan 8.270 nan 0.000 0.461 169 R N 0.748 121.232 120.500 -0.028 0.000 2.241 169 R HA -0.064 4.275 4.340 -0.002 0.000 0.224 169 R C 0.765 177.062 176.300 -0.006 0.000 1.101 169 R CA 1.381 57.474 56.100 -0.012 0.000 0.995 169 R CB -0.026 30.273 30.300 -0.001 0.000 0.870 169 R HN 0.312 nan 8.270 nan 0.000 0.463 170 S N 0.515 116.212 115.700 -0.005 0.000 2.558 170 S HA 0.132 4.601 4.470 -0.002 0.000 0.217 170 S C 0.989 175.587 174.600 -0.003 0.000 0.975 170 S CA 0.209 58.409 58.200 -0.000 0.000 0.912 170 S CB 0.338 63.541 63.200 0.005 0.000 0.776 170 S HN 0.616 nan 8.310 nan 0.000 0.526 171 G N 2.209 111.003 108.800 -0.010 0.000 2.732 171 G HA2 0.012 3.971 3.960 -0.002 0.000 0.244 171 G HA3 0.012 3.971 3.960 -0.002 0.000 0.244 171 G C 0.014 174.908 174.900 -0.009 0.000 1.226 171 G CA -0.482 44.611 45.100 -0.012 0.000 0.860 171 G HN 0.349 nan 8.290 nan 0.000 0.583 172 N N 0.454 119.148 118.700 -0.010 0.000 2.414 172 N HA -0.043 4.696 4.740 -0.002 0.000 0.268 172 N C 1.459 176.965 175.510 -0.007 0.000 1.286 172 N CA -0.333 52.713 53.050 -0.008 0.000 0.896 172 N CB 0.642 39.124 38.487 -0.009 0.000 1.093 172 N HN 0.312 nan 8.380 nan 0.000 0.480 173 K N 3.349 123.746 120.400 -0.005 0.000 2.144 173 K HA -0.193 4.125 4.320 -0.002 0.000 0.209 173 K C 1.238 177.835 176.600 -0.004 0.000 1.047 173 K CA 1.480 57.764 56.287 -0.004 0.000 0.927 173 K CB -0.043 32.456 32.500 -0.002 0.000 0.716 173 K HN 0.624 nan 8.250 nan 0.000 0.454 174 E N 1.114 121.312 120.200 -0.003 0.000 2.072 174 E HA -0.142 4.206 4.350 -0.002 0.000 0.191 174 E C 2.050 178.647 176.600 -0.004 0.000 0.985 174 E CA 1.001 57.400 56.400 -0.002 0.000 0.801 174 E CB -0.217 29.483 29.700 -0.001 0.000 0.750 174 E HN 0.518 nan 8.360 nan 0.000 0.452 175 E N 0.946 121.141 120.200 -0.008 0.000 2.051 175 E HA -0.146 4.202 4.350 -0.002 0.000 0.192 175 E C 1.906 178.498 176.600 -0.013 0.000 0.991 175 E CA 0.885 57.277 56.400 -0.013 0.000 0.799 175 E CB -0.174 29.515 29.700 -0.019 0.000 0.748 175 E HN 0.153 nan 8.360 nan 0.000 0.449 176 N N 1.234 119.926 118.700 -0.013 0.000 2.104 176 N HA -0.159 4.580 4.740 -0.002 0.000 0.190 176 N C 1.527 177.033 175.510 -0.007 0.000 1.024 176 N CA 1.143 54.185 53.050 -0.013 0.000 0.853 176 N CB -0.154 38.326 38.487 -0.012 0.000 1.008 176 N HN 0.142 nan 8.380 nan 0.000 0.424 177 K N 0.333 120.730 120.400 -0.004 0.000 2.057 177 K HA -0.019 4.300 4.320 -0.002 0.000 0.207 177 K C 1.974 178.575 176.600 0.001 0.000 1.049 177 K CA 0.833 57.119 56.287 -0.001 0.000 0.931 177 K CB 0.070 32.570 32.500 0.000 0.000 0.714 177 K HN 0.086 nan 8.250 nan 0.000 0.440 178 R N 0.949 121.450 120.500 0.001 0.000 2.070 178 R HA -0.074 4.264 4.340 -0.002 0.000 0.233 178 R C 2.316 178.621 176.300 0.008 0.000 1.137 178 R CA 1.319 57.422 56.100 0.004 0.000 0.945 178 R CB -0.987 29.312 30.300 -0.001 0.000 0.845 178 R HN 0.269 nan 8.270 nan 0.000 0.430 179 I N 1.142 121.713 120.570 0.001 0.000 2.118 179 I HA -0.325 3.844 4.170 -0.002 0.000 0.241 179 I C 2.425 178.548 176.117 0.010 0.000 1.070 179 I CA 1.453 62.755 61.300 0.003 0.000 1.327 179 I CB -0.422 37.573 38.000 -0.008 0.000 1.034 179 I HN 0.058 nan 8.210 nan 0.000 0.405 180 L N -0.671 120.554 121.223 0.004 0.000 2.046 180 L HA -0.235 4.104 4.340 -0.002 0.000 0.208 180 L C 2.685 179.557 176.870 0.002 0.000 1.077 180 L CA 1.058 55.899 54.840 0.003 0.000 0.747 180 L CB -0.442 41.617 42.059 -0.000 0.000 0.896 180 L HN 0.309 nan 8.230 nan 0.000 0.432 181 M N -0.452 119.151 119.600 0.006 0.000 2.132 181 M HA -0.207 4.272 4.480 -0.002 0.000 0.263 181 M C 1.970 178.278 176.300 0.013 0.000 1.065 181 M CA 1.788 57.089 55.300 0.002 0.000 1.122 181 M CB -1.138 31.467 32.600 0.007 0.000 1.365 181 M HN 0.273 nan 8.290 nan 0.000 0.411 182 D N 0.280 120.711 120.400 0.051 0.000 2.097 182 D HA -0.202 4.437 4.640 -0.002 0.000 0.195 182 D C 1.989 178.339 176.300 0.084 0.000 0.989 182 D CA 1.147 55.225 54.000 0.130 0.000 0.827 182 D CB -0.006 40.872 40.800 0.130 0.000 0.966 182 D HN 0.163 nan 8.370 nan 0.000 0.456 183 L N 0.705 121.952 121.223 0.040 0.000 2.042 183 L HA -0.117 4.222 4.340 -0.002 0.000 0.210 183 L C 1.730 178.590 176.870 -0.017 0.000 1.076 183 L CA 2.173 57.023 54.840 0.016 0.000 0.749 183 L CB -1.044 41.021 42.059 0.010 0.000 0.893 183 L HN 0.125 nan 8.230 nan 0.000 0.432 184 D N -1.129 119.253 120.400 -0.031 0.000 2.092 184 D HA -0.207 4.432 4.640 -0.002 0.000 0.193 184 D C 2.110 178.337 176.300 -0.123 0.000 0.994 184 D CA 1.922 55.886 54.000 -0.059 0.000 0.828 184 D CB -0.103 40.665 40.800 -0.053 0.000 0.963 184 D HN 0.197 nan 8.370 nan 0.000 0.450 185 V N -0.177 119.631 119.914 -0.176 0.000 2.261 185 V HA -0.236 3.882 4.120 -0.002 0.000 0.246 185 V C 2.644 178.548 176.094 -0.317 0.000 1.047 185 V CA 1.500 63.593 62.300 -0.345 0.000 1.015 185 V CB -0.501 31.018 31.823 -0.507 0.000 0.642 185 V HN 0.179 nan 8.190 nan 0.000 0.446 186 V N -0.182 119.629 119.914 -0.171 0.000 2.324 186 V HA -0.308 3.811 4.120 -0.002 0.000 0.250 186 V C 2.318 178.380 176.094 -0.053 0.000 1.060 186 V CA 2.177 64.445 62.300 -0.055 0.000 1.042 186 V CB -0.620 31.239 31.823 0.060 0.000 0.650 186 V HN 0.459 nan 8.190 nan 0.000 0.450 187 L N -0.671 120.526 121.223 -0.045 0.000 2.131 187 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 187 L C 2.443 179.338 176.870 0.042 0.000 1.092 187 L CA 1.597 56.437 54.840 -0.000 0.000 0.759 187 L CB -0.520 41.536 42.059 -0.006 0.000 0.903 187 L HN 0.308 nan 8.230 nan 0.000 0.435 188 K N -0.695 119.669 120.400 -0.060 0.000 2.432 188 K HA 0.018 4.337 4.320 -0.002 0.000 0.196 188 K C 1.255 177.840 176.600 -0.025 0.000 1.038 188 K CA 0.424 56.678 56.287 -0.055 0.000 0.986 188 K CB 0.174 32.447 32.500 -0.378 0.000 0.782 188 K HN 0.109 nan 8.250 nan 0.000 0.485 189 S N 0.941 116.601 115.700 -0.066 0.000 2.573 189 S HA 0.027 4.496 4.470 -0.002 0.000 0.244 189 S C 1.020 175.495 174.600 -0.208 0.000 0.984 189 S CA -0.488 57.670 58.200 -0.070 0.000 1.001 189 S CB -0.250 62.879 63.200 -0.120 0.000 0.788 189 S HN 0.437 nan 8.310 nan 0.000 0.456 190 H N 1.909 120.984 119.070 0.007 0.000 2.457 190 H HA -0.097 4.458 4.556 -0.002 0.000 0.297 190 H C 0.883 176.193 175.328 -0.030 0.000 1.092 190 H CA 1.567 57.607 56.048 -0.014 0.000 1.309 190 H CB -0.355 29.415 29.762 0.013 0.000 1.382 190 H HN 0.476 nan 8.280 nan 0.000 0.535 191 D N 0.533 120.603 120.400 -0.550 0.000 2.340 191 D HA -0.002 4.637 4.640 -0.002 0.000 0.220 191 D C 0.235 176.383 176.300 -0.253 0.000 1.039 191 D CA -0.378 53.485 54.000 -0.228 0.000 0.866 191 D CB -0.974 39.747 40.800 -0.133 0.000 0.913 191 D HN 0.250 nan 8.370 nan 0.000 0.523 192 C N 2.660 121.677 119.300 -0.473 0.000 2.281 192 C HA 0.413 4.872 4.460 -0.002 0.000 0.325 192 C C -1.262 173.484 174.990 -0.406 0.000 1.282 192 C CA -1.750 56.909 59.018 -0.598 0.000 1.640 192 C CB 1.087 28.085 27.740 -1.237 0.000 2.288 192 C HN 0.112 nan 8.230 nan 0.000 0.507 193 P HA -0.033 nan 4.420 nan 0.000 0.236 193 P C 0.293 177.222 177.300 -0.619 0.000 1.177 193 P CA 1.165 63.931 63.100 -0.557 0.000 0.773 193 P CB -0.021 31.259 31.700 -0.701 0.000 0.878 194 Y N -0.308 119.931 120.300 -0.102 0.000 2.470 194 Y HA 0.330 4.879 4.550 -0.001 0.000 0.284 194 Y C 1.285 177.160 175.900 -0.042 0.000 1.188 194 Y CA -0.313 57.748 58.100 -0.065 0.000 1.269 194 Y CB 0.028 38.458 38.460 -0.049 0.000 1.094 194 Y HN -0.160 nan 8.280 nan 0.000 0.518 195 I N 0.436 121.007 120.570 0.002 0.000 2.608 195 I HA 0.244 4.413 4.170 -0.002 0.000 0.295 195 I C -0.434 175.688 176.117 0.008 0.000 1.049 195 I CA -1.664 59.678 61.300 0.069 0.000 1.063 195 I CB 2.178 40.235 38.000 0.095 0.000 1.248 195 I HN -0.264 nan 8.210 nan 0.000 0.424 196 V N 2.938 122.867 119.914 0.026 0.000 2.673 196 V HA 0.162 4.280 4.120 -0.002 0.000 0.303 196 V C -0.053 175.997 176.094 -0.072 0.000 1.046 196 V CA -0.366 61.906 62.300 -0.046 0.000 1.126 196 V CB 0.162 31.950 31.823 -0.059 0.000 0.934 196 V HN 0.644 nan 8.190 nan 0.000 0.487 197 Q N 2.776 122.475 119.800 -0.169 0.000 2.226 197 Q HA 0.425 4.764 4.340 -0.002 0.000 0.256 197 Q C -0.321 175.472 176.000 -0.345 0.000 0.962 197 Q CA -0.358 55.330 55.803 -0.191 0.000 0.887 197 Q CB 1.996 30.657 28.738 -0.128 0.000 1.282 197 Q HN 1.040 nan 8.270 nan 0.000 0.449 198 C N 2.759 121.942 119.300 -0.195 0.000 2.347 198 C HA 0.426 4.885 4.460 -0.002 0.000 0.353 198 C C 1.054 175.990 174.990 -0.089 0.000 1.273 198 C CA -0.436 58.477 59.018 -0.176 0.000 1.861 198 C CB -1.199 26.505 27.740 -0.060 0.000 2.420 198 C HN 0.889 nan 8.230 nan 0.000 0.542 199 F N 3.767 123.697 119.950 -0.033 0.000 2.698 199 F HA 0.339 4.865 4.527 -0.002 0.000 0.295 199 F C 1.651 177.388 175.800 -0.106 0.000 1.124 199 F CA 0.486 58.447 58.000 -0.064 0.000 1.426 199 F CB 0.284 39.236 39.000 -0.080 0.000 1.120 199 F HN 0.917 nan 8.300 nan 0.000 0.583 200 G N -0.447 108.376 108.800 0.039 0.000 2.341 200 G HA2 0.345 4.304 3.960 -0.002 0.000 0.293 200 G HA3 0.345 4.304 3.960 -0.002 0.000 0.293 200 G C -1.555 173.198 174.900 -0.245 0.000 1.298 200 G CA -0.749 44.267 45.100 -0.141 0.000 0.868 200 G HN -0.190 nan 8.290 nan 0.000 0.540 201 T N -0.353 113.907 114.554 -0.490 0.000 2.894 201 T HA 0.710 5.059 4.350 -0.002 0.000 0.309 201 T C -1.729 172.497 174.700 -0.789 0.000 1.208 201 T CA -0.285 61.565 62.100 -0.417 0.000 1.016 201 T CB 1.333 70.119 68.868 -0.137 0.000 1.192 201 T HN 0.566 nan 8.240 nan 0.000 0.491 202 F N 1.887 121.874 119.950 0.062 0.000 2.562 202 F HA 0.614 5.140 4.527 -0.002 0.000 0.319 202 F C -0.294 175.644 175.800 0.230 0.000 1.154 202 F CA -0.946 57.045 58.000 -0.016 0.000 0.931 202 F CB 1.176 40.006 39.000 -0.284 0.000 1.198 202 F HN 0.264 nan 8.300 nan 0.000 0.444 203 I N 3.167 124.042 120.570 0.509 0.000 2.378 203 I HA 0.503 4.672 4.170 -0.002 0.000 0.291 203 I C 0.060 176.417 176.117 0.399 0.000 0.992 203 I CA -0.435 61.083 61.300 0.364 0.000 1.154 203 I CB 1.955 40.094 38.000 0.231 0.000 1.315 203 I HN 0.720 nan 8.210 nan 0.000 0.448 204 T N 0.612 115.344 114.554 0.297 0.000 2.905 204 T HA 0.326 4.675 4.350 -0.002 0.000 0.283 204 T C 0.840 175.628 174.700 0.146 0.000 1.031 204 T CA -0.829 61.421 62.100 0.250 0.000 1.002 204 T CB 1.409 70.445 68.868 0.280 0.000 1.200 204 T HN 0.399 nan 8.240 nan 0.000 0.560 205 N N 0.777 119.545 118.700 0.114 0.000 2.289 205 N HA -0.065 4.674 4.740 -0.002 0.000 0.184 205 N C 1.617 177.161 175.510 0.058 0.000 1.016 205 N CA 1.949 55.043 53.050 0.074 0.000 0.872 205 N CB -0.285 38.238 38.487 0.061 0.000 0.973 205 N HN 0.917 nan 8.380 nan 0.000 0.433 206 T N -3.914 110.678 114.554 0.062 0.000 3.091 206 T HA 0.266 4.615 4.350 -0.002 0.000 0.277 206 T C -0.185 174.515 174.700 0.001 0.000 0.996 206 T CA -0.473 61.647 62.100 0.034 0.000 0.897 206 T CB 0.919 69.811 68.868 0.040 0.000 1.109 206 T HN -0.154 nan 8.240 nan 0.000 0.534 207 D N 0.248 120.644 120.400 -0.007 0.000 2.609 207 D HA 0.476 5.115 4.640 -0.002 0.000 0.239 207 D C -1.548 174.679 176.300 -0.121 0.000 1.229 207 D CA -0.421 53.491 54.000 -0.146 0.000 0.808 207 D CB 2.857 43.448 40.800 -0.349 0.000 1.448 207 D HN 0.017 nan 8.370 nan 0.000 0.433 208 V N 1.423 121.206 119.914 -0.219 0.000 2.588 208 V HA 0.458 4.577 4.120 -0.002 0.000 0.304 208 V C -0.980 174.999 176.094 -0.192 0.000 1.042 208 V CA -0.637 61.622 62.300 -0.069 0.000 0.877 208 V CB 1.469 33.286 31.823 -0.010 0.000 0.996 208 V HN 0.379 nan 8.190 nan 0.000 0.425 209 F N 4.938 124.991 119.950 0.173 0.000 2.426 209 F HA 0.637 5.163 4.527 -0.002 0.000 0.348 209 F C -0.113 175.805 175.800 0.197 0.000 1.124 209 F CA -0.573 57.548 58.000 0.202 0.000 1.008 209 F CB 1.617 40.758 39.000 0.236 0.000 1.139 209 F HN 0.236 nan 8.300 nan 0.000 0.452 210 I N 3.586 124.324 120.570 0.281 0.000 2.330 210 I HA 0.432 4.600 4.170 -0.002 0.000 0.289 210 I C 0.105 176.327 176.117 0.176 0.000 1.001 210 I CA -0.435 60.965 61.300 0.167 0.000 1.193 210 I CB 1.314 39.362 38.000 0.080 0.000 1.345 210 I HN 0.631 nan 8.210 nan 0.000 0.461 211 A N 8.272 131.189 122.820 0.162 0.000 2.309 211 A HA 0.777 5.096 4.320 -0.002 0.000 0.290 211 A C -0.135 177.451 177.584 0.003 0.000 1.206 211 A CA -0.349 51.785 52.037 0.161 0.000 0.850 211 A CB 0.125 19.271 19.000 0.243 0.000 1.118 211 A HN 0.589 nan 8.150 nan 0.000 0.523 212 M N 1.881 121.439 119.600 -0.070 0.000 2.602 212 M HA 0.302 4.781 4.480 -0.002 0.000 0.312 212 M C 0.165 176.200 176.300 -0.443 0.000 1.181 212 M CA -0.515 54.605 55.300 -0.301 0.000 0.910 212 M CB 1.786 34.298 32.600 -0.145 0.000 1.723 212 M HN 0.902 nan 8.290 nan 0.000 0.459 213 E N 1.132 120.871 120.200 -0.769 0.000 2.398 213 E HA 0.317 4.666 4.350 -0.002 0.000 0.263 213 E C -0.994 175.550 176.600 -0.093 0.000 1.046 213 E CA -0.591 55.555 56.400 -0.424 0.000 0.908 213 E CB 0.822 30.337 29.700 -0.308 0.000 0.963 213 E HN 0.447 nan 8.360 nan 0.000 0.431 214 L N 3.663 124.922 121.223 0.060 0.000 2.276 214 L HA 0.268 4.607 4.340 -0.002 0.000 0.286 214 L C -0.650 176.244 176.870 0.040 0.000 1.061 214 L CA -0.144 54.732 54.840 0.060 0.000 0.807 214 L CB 0.942 43.065 42.059 0.106 0.000 1.177 214 L HN 0.651 nan 8.230 nan 0.000 0.429 215 M N 2.908 122.520 119.600 0.019 0.000 2.753 215 M HA 0.407 4.886 4.480 -0.002 0.000 0.299 215 M C 1.213 177.538 176.300 0.041 0.000 1.219 215 M CA -0.114 55.189 55.300 0.004 0.000 0.900 215 M CB 0.994 33.588 32.600 -0.009 0.000 1.628 215 M HN 0.686 nan 8.290 nan 0.000 0.502 216 G N 0.389 109.219 108.800 0.050 0.000 2.404 216 G HA2 0.138 4.097 3.960 -0.002 0.000 0.213 216 G HA3 0.138 4.097 3.960 -0.002 0.000 0.213 216 G C 0.087 175.121 174.900 0.224 0.000 1.189 216 G CA 0.938 46.161 45.100 0.205 0.000 0.796 216 G HN 0.702 nan 8.290 nan 0.000 0.532 217 T N -2.650 112.040 114.554 0.228 0.000 2.700 217 T HA 0.366 4.715 4.350 -0.002 0.000 0.307 217 T C -0.346 174.435 174.700 0.135 0.000 1.580 217 T CA -0.468 61.727 62.100 0.158 0.000 0.992 217 T CB 0.793 69.748 68.868 0.145 0.000 1.577 217 T HN 0.725 nan 8.240 nan 0.000 0.496 218 C N 0.348 119.699 119.300 0.084 0.000 2.403 218 C HA 0.921 5.380 4.460 -0.002 0.000 0.361 218 C C 2.309 177.349 174.990 0.084 0.000 1.274 218 C CA -0.078 58.975 59.018 0.059 0.000 2.433 218 C CB -0.293 27.459 27.740 0.020 0.000 2.323 218 C HN 1.202 nan 8.230 nan 0.000 0.614 219 A N -0.412 122.449 122.820 0.068 0.000 2.019 219 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 219 A C 2.255 179.886 177.584 0.078 0.000 1.164 219 A CA 1.922 54.010 52.037 0.086 0.000 0.644 219 A CB -0.884 18.148 19.000 0.052 0.000 0.805 219 A HN 1.028 nan 8.150 nan 0.000 0.449 220 E N 0.049 120.280 120.200 0.052 0.000 2.072 220 E HA -0.191 4.158 4.350 -0.002 0.000 0.191 220 E C 1.781 178.410 176.600 0.048 0.000 0.985 220 E CA 1.428 57.858 56.400 0.050 0.000 0.801 220 E CB -0.088 29.631 29.700 0.032 0.000 0.750 220 E HN 0.608 nan 8.360 nan 0.000 0.452 221 K N -0.005 120.420 120.400 0.041 0.000 2.366 221 K HA 0.001 4.320 4.320 -0.002 0.000 0.198 221 K C 2.035 178.647 176.600 0.021 0.000 1.044 221 K CA 0.381 56.683 56.287 0.026 0.000 0.973 221 K CB 0.128 32.640 32.500 0.021 0.000 0.767 221 K HN 0.199 nan 8.250 nan 0.000 0.475 222 L N 0.960 122.216 121.223 0.054 0.000 2.109 222 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 222 L C 2.527 179.441 176.870 0.074 0.000 1.086 222 L CA 1.070 55.944 54.840 0.056 0.000 0.760 222 L CB -0.198 41.964 42.059 0.172 0.000 0.910 222 L HN 0.148 nan 8.230 nan 0.000 0.437 223 K N 0.705 121.160 120.400 0.091 0.000 2.057 223 K HA -0.215 4.104 4.320 -0.002 0.000 0.207 223 K C 2.038 178.674 176.600 0.060 0.000 1.049 223 K CA 1.485 57.828 56.287 0.093 0.000 0.931 223 K CB 0.108 32.664 32.500 0.094 0.000 0.714 223 K HN 0.212 nan 8.250 nan 0.000 0.440 224 K N -0.026 120.398 120.400 0.039 0.000 2.103 224 K HA -0.043 4.276 4.320 -0.002 0.000 0.204 224 K C 2.354 178.953 176.600 -0.000 0.000 1.052 224 K CA 0.743 57.043 56.287 0.021 0.000 0.945 224 K CB -0.032 32.477 32.500 0.014 0.000 0.722 224 K HN 0.048 nan 8.250 nan 0.000 0.443 225 R N 0.479 120.966 120.500 -0.021 0.000 2.073 225 R HA -0.023 4.316 4.340 -0.002 0.000 0.234 225 R C 2.225 178.493 176.300 -0.054 0.000 1.134 225 R CA 1.232 57.296 56.100 -0.060 0.000 0.952 225 R CB -0.294 29.934 30.300 -0.119 0.000 0.850 225 R HN 0.238 nan 8.270 nan 0.000 0.433 226 M N 0.567 120.152 119.600 -0.025 0.000 2.213 226 M HA -0.141 4.338 4.480 -0.002 0.000 0.263 226 M C 0.571 176.884 176.300 0.021 0.000 1.062 226 M CA 1.334 56.639 55.300 0.008 0.000 1.105 226 M CB -0.403 32.256 32.600 0.100 0.000 1.385 226 M HN 0.237 nan 8.290 nan 0.000 0.417 227 Q N -0.877 118.939 119.800 0.025 0.000 2.489 227 Q HA -0.165 4.174 4.340 -0.002 0.000 0.259 227 Q C 0.344 176.369 176.000 0.041 0.000 0.934 227 Q CA 0.924 56.743 55.803 0.026 0.000 1.131 227 Q CB -2.084 26.661 28.738 0.011 0.000 1.472 227 Q HN 0.678 nan 8.270 nan 0.000 0.560 228 G N -1.017 107.819 108.800 0.061 0.000 2.428 228 G HA2 0.448 4.407 3.960 -0.002 0.000 0.305 228 G HA3 0.448 4.407 3.960 -0.002 0.000 0.305 228 G C -3.118 171.841 174.900 0.097 0.000 1.260 228 G CA -0.781 44.360 45.100 0.069 0.000 0.853 228 G HN -0.080 nan 8.290 nan 0.000 0.480 229 P HA 0.365 nan 4.420 nan 0.000 0.266 229 P C -0.367 177.029 177.300 0.160 0.000 1.195 229 P CA 0.093 63.272 63.100 0.132 0.000 0.768 229 P CB 0.637 32.413 31.700 0.125 0.000 0.838 230 I N 5.255 125.919 120.570 0.157 0.000 2.353 230 I HA 0.250 4.419 4.170 -0.002 0.000 0.293 230 I C -1.960 174.186 176.117 0.050 0.000 0.992 230 I CA -2.667 58.711 61.300 0.130 0.000 1.268 230 I CB 1.366 39.417 38.000 0.085 0.000 1.387 230 I HN 0.179 nan 8.210 nan 0.000 0.478 231 P HA -0.061 nan 4.420 nan 0.000 0.266 231 P C 0.596 177.832 177.300 -0.107 0.000 1.193 231 P CA 0.117 63.188 63.100 -0.049 0.000 0.770 231 P CB 0.631 32.241 31.700 -0.150 0.000 0.836 232 E N 3.315 123.533 120.200 0.029 0.000 2.085 232 E HA -0.293 4.056 4.350 -0.002 0.000 0.194 232 E C 1.801 178.190 176.600 -0.351 0.000 0.994 232 E CA 1.334 57.674 56.400 -0.100 0.000 0.801 232 E CB -0.027 29.770 29.700 0.163 0.000 0.743 232 E HN 0.390 nan 8.360 nan 0.000 0.453 233 R N 0.272 120.648 120.500 -0.206 0.000 2.127 233 R HA -0.143 4.195 4.340 -0.002 0.000 0.238 233 R C 2.103 178.151 176.300 -0.419 0.000 1.134 233 R CA 1.563 57.537 56.100 -0.209 0.000 0.975 233 R CB -0.457 29.844 30.300 0.002 0.000 0.865 233 R HN 0.196 nan 8.270 nan 0.000 0.447 234 I N 1.752 122.032 120.570 -0.484 0.000 2.193 234 I HA -0.154 4.015 4.170 -0.002 0.000 0.240 234 I C 2.492 178.319 176.117 -0.483 0.000 1.084 234 I CA 1.090 62.059 61.300 -0.552 0.000 1.365 234 I CB -1.039 36.392 38.000 -0.947 0.000 1.064 234 I HN 0.191 nan 8.210 nan 0.000 0.410 235 L N 0.611 121.549 121.223 -0.475 0.000 2.127 235 L HA -0.150 4.189 4.340 -0.002 0.000 0.211 235 L C 2.622 179.139 176.870 -0.589 0.000 1.089 235 L CA 1.400 55.981 54.840 -0.432 0.000 0.757 235 L CB -1.187 40.635 42.059 -0.394 0.000 0.899 235 L HN 0.308 nan 8.230 nan 0.000 0.434 236 G N -0.144 108.073 108.800 -0.971 0.000 2.404 236 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.215 236 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.215 236 G C 1.702 176.037 174.900 -0.941 0.000 1.174 236 G CA 0.277 44.411 45.100 -1.611 0.000 0.780 236 G HN 0.114 nan 8.290 nan 0.000 0.537 237 K N -0.026 119.999 120.400 -0.626 0.000 2.097 237 K HA 0.005 4.324 4.320 -0.002 0.000 0.206 237 K C 2.373 178.816 176.600 -0.262 0.000 1.049 237 K CA 1.069 57.179 56.287 -0.296 0.000 0.933 237 K CB -0.548 31.851 32.500 -0.168 0.000 0.717 237 K HN 0.457 nan 8.250 nan 0.000 0.442 238 M N 0.547 119.980 119.600 -0.277 0.000 2.086 238 M HA -0.181 4.298 4.480 -0.002 0.000 0.261 238 M C 1.770 177.949 176.300 -0.202 0.000 1.067 238 M CA 1.752 56.936 55.300 -0.193 0.000 1.116 238 M CB -0.233 32.264 32.600 -0.171 0.000 1.348 238 M HN 0.013 nan 8.290 nan 0.000 0.407 239 T N 0.382 114.782 114.554 -0.257 0.000 2.684 239 T HA -0.148 4.201 4.350 -0.002 0.000 0.267 239 T C 1.760 176.319 174.700 -0.235 0.000 1.036 239 T CA 1.804 63.775 62.100 -0.216 0.000 1.148 239 T CB -0.526 68.180 68.868 -0.270 0.000 0.863 239 T HN 0.266 nan 8.240 nan 0.000 0.436 240 V N 1.726 121.456 119.914 -0.307 0.000 2.252 240 V HA -0.256 3.863 4.120 -0.002 0.000 0.249 240 V C 2.861 178.703 176.094 -0.419 0.000 1.056 240 V CA 1.982 64.101 62.300 -0.302 0.000 1.022 240 V CB -1.254 30.409 31.823 -0.268 0.000 0.641 240 V HN 0.564 nan 8.190 nan 0.000 0.445 241 A N -0.043 122.517 122.820 -0.433 0.000 1.858 241 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 241 A C 2.119 179.478 177.584 -0.375 0.000 1.190 241 A CA 1.946 53.622 52.037 -0.602 0.000 0.617 241 A CB -0.516 18.395 19.000 -0.147 0.000 0.827 241 A HN 0.411 nan 8.150 nan 0.000 0.443 242 I N -0.157 120.299 120.570 -0.189 0.000 2.252 242 I HA -0.146 4.023 4.170 -0.002 0.000 0.245 242 I C 2.519 178.573 176.117 -0.104 0.000 1.102 242 I CA 1.007 62.244 61.300 -0.104 0.000 1.385 242 I CB -1.407 36.549 38.000 -0.073 0.000 1.064 242 I HN 0.119 nan 8.210 nan 0.000 0.414 243 V N 0.996 120.853 119.914 -0.096 0.000 2.407 243 V HA -0.247 3.871 4.120 -0.002 0.000 0.248 243 V C 2.498 178.519 176.094 -0.122 0.000 1.055 243 V CA 1.620 63.886 62.300 -0.056 0.000 1.049 243 V CB -0.594 31.277 31.823 0.080 0.000 0.662 243 V HN 0.398 nan 8.190 nan 0.000 0.455 244 K N -0.119 120.183 120.400 -0.163 0.000 2.155 244 K HA -0.038 4.281 4.320 -0.002 0.000 0.203 244 K C 2.272 178.922 176.600 0.084 0.000 1.052 244 K CA 1.236 57.486 56.287 -0.062 0.000 0.948 244 K CB -0.296 32.042 32.500 -0.270 0.000 0.728 244 K HN 0.476 nan 8.250 nan 0.000 0.448 245 A N 1.163 124.000 122.820 0.029 0.000 1.873 245 A HA -0.140 4.179 4.320 -0.002 0.000 0.215 245 A C 1.996 179.658 177.584 0.130 0.000 1.186 245 A CA 1.155 53.283 52.037 0.153 0.000 0.616 245 A CB -0.433 18.660 19.000 0.156 0.000 0.823 245 A HN 0.095 nan 8.150 nan 0.000 0.442 246 L N -1.780 119.414 121.223 -0.048 0.000 2.083 246 L HA -0.129 4.210 4.340 -0.002 0.000 0.209 246 L C 2.336 179.005 176.870 -0.334 0.000 1.083 246 L CA 1.776 56.484 54.840 -0.221 0.000 0.752 246 L CB -1.208 40.537 42.059 -0.524 0.000 0.899 246 L HN 0.604 nan 8.230 nan 0.000 0.433 247 Y N -1.402 118.622 120.300 -0.460 0.000 2.200 247 Y HA -0.321 4.228 4.550 -0.002 0.000 0.290 247 Y C 2.675 178.576 175.900 0.002 0.000 1.137 247 Y CA 1.618 59.592 58.100 -0.209 0.000 1.163 247 Y CB -0.631 37.785 38.460 -0.073 0.000 0.988 247 Y HN 0.298 nan 8.280 nan 0.000 0.518 248 Y N 0.149 120.419 120.300 -0.051 0.000 2.128 248 Y HA -0.296 4.253 4.550 -0.002 0.000 0.284 248 Y C 2.126 177.968 175.900 -0.096 0.000 1.154 248 Y CA 2.140 60.188 58.100 -0.086 0.000 1.149 248 Y CB -0.627 37.858 38.460 0.042 0.000 0.976 248 Y HN 0.139 nan 8.280 nan 0.000 0.505 249 L N 0.594 121.910 121.223 0.155 0.000 2.013 249 L HA -0.294 4.045 4.340 -0.002 0.000 0.212 249 L C 2.698 179.534 176.870 -0.057 0.000 1.073 249 L CA 2.184 57.079 54.840 0.092 0.000 0.753 249 L CB -0.709 41.438 42.059 0.147 0.000 0.890 249 L HN 0.250 nan 8.230 nan 0.000 0.432 250 K N -0.051 120.312 120.400 -0.061 0.000 2.002 250 K HA -0.194 4.125 4.320 -0.002 0.000 0.209 250 K C 2.022 178.508 176.600 -0.188 0.000 1.048 250 K CA 1.435 57.692 56.287 -0.050 0.000 0.930 250 K CB 0.052 32.597 32.500 0.076 0.000 0.714 250 K HN 0.180 nan 8.250 nan 0.000 0.438 251 E N 0.599 120.576 120.200 -0.372 0.000 2.208 251 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 251 E C 1.417 177.757 176.600 -0.434 0.000 0.988 251 E CA 1.101 57.253 56.400 -0.412 0.000 0.828 251 E CB 0.209 29.555 29.700 -0.589 0.000 0.763 251 E HN 0.392 nan 8.360 nan 0.000 0.478 252 K N -0.595 119.421 120.400 -0.640 0.000 2.373 252 K HA 0.128 4.447 4.320 -0.002 0.000 0.200 252 K C 0.762 176.751 176.600 -1.018 0.000 1.054 252 K CA 0.134 55.918 56.287 -0.839 0.000 1.065 252 K CB 0.804 32.623 32.500 -1.136 0.000 0.886 252 K HN 0.115 nan 8.250 nan 0.000 0.546 253 H N -0.915 117.985 119.070 -0.284 0.000 3.650 253 H HA 0.125 4.680 4.556 -0.002 0.000 0.260 253 H C 0.855 176.111 175.328 -0.120 0.000 1.194 253 H CA 0.535 56.473 56.048 -0.182 0.000 1.135 253 H CB 1.313 30.966 29.762 -0.182 0.000 1.612 253 H HN 0.314 nan 8.280 nan 0.000 0.703 254 G N 2.052 110.819 108.800 -0.056 0.000 2.225 254 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.267 254 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.267 254 G C 0.176 175.094 174.900 0.030 0.000 1.024 254 G CA 0.669 45.759 45.100 -0.016 0.000 0.784 254 G HN 0.203 nan 8.290 nan 0.000 0.507 255 V N 0.626 120.567 119.914 0.045 0.000 2.539 255 V HA 0.600 4.719 4.120 -0.002 0.000 0.292 255 V C 0.798 176.969 176.094 0.128 0.000 1.045 255 V CA -0.585 61.755 62.300 0.066 0.000 0.945 255 V CB 1.891 33.728 31.823 0.023 0.000 0.993 255 V HN 0.278 nan 8.190 nan 0.000 0.464 256 I N 4.019 124.686 120.570 0.162 0.000 2.405 256 I HA 0.285 4.454 4.170 -0.002 0.000 0.280 256 I C 1.392 177.661 176.117 0.253 0.000 1.027 256 I CA -0.507 60.935 61.300 0.236 0.000 1.161 256 I CB 0.837 38.986 38.000 0.248 0.000 1.300 256 I HN 0.767 nan 8.210 nan 0.000 0.463 257 H N 7.329 126.525 119.070 0.210 0.000 2.368 257 H HA -0.230 4.324 4.556 -0.002 0.000 0.292 257 H C 0.959 176.384 175.328 0.162 0.000 1.117 257 H CA 2.114 58.294 56.048 0.219 0.000 1.231 257 H CB 0.424 30.319 29.762 0.223 0.000 1.359 257 H HN 0.570 nan 8.280 nan 0.000 0.490 258 R N -0.104 120.583 120.500 0.312 0.000 3.994 258 R HA -0.184 4.155 4.340 -0.002 0.000 0.403 258 R C -0.448 175.979 176.300 0.212 0.000 1.126 258 R CA 1.217 57.428 56.100 0.186 0.000 1.143 258 R CB -2.170 28.207 30.300 0.127 0.000 1.695 258 R HN 0.525 nan 8.270 nan 0.000 0.555 259 D N -0.284 120.364 120.400 0.414 0.000 3.602 259 D HA 0.141 4.780 4.640 -0.002 0.000 0.275 259 D C -0.944 175.441 176.300 0.142 0.000 1.348 259 D CA -0.130 54.029 54.000 0.267 0.000 0.768 259 D CB 0.523 41.448 40.800 0.207 0.000 1.373 259 D HN -0.078 nan 8.370 nan 0.000 0.683 260 V N 3.051 122.959 119.914 -0.010 0.000 2.427 260 V HA 0.392 4.510 4.120 -0.002 0.000 0.268 260 V C 0.508 176.411 176.094 -0.319 0.000 1.046 260 V CA 0.219 62.386 62.300 -0.221 0.000 0.970 260 V CB 0.632 32.381 31.823 -0.123 0.000 1.001 260 V HN 0.331 nan 8.190 nan 0.000 0.476 261 K N 3.960 124.122 120.400 -0.396 0.000 2.579 261 K HA 0.511 4.830 4.320 -0.002 0.000 0.284 261 K C -2.903 173.500 176.600 -0.329 0.000 0.990 261 K CA -1.770 54.120 56.287 -0.660 0.000 0.880 261 K CB 1.562 33.473 32.500 -0.981 0.000 1.488 261 K HN 0.064 nan 8.250 nan 0.000 0.425 262 P HA -0.255 nan 4.420 nan 0.000 0.217 262 P C 1.151 178.415 177.300 -0.060 0.000 1.148 262 P CA 1.932 64.986 63.100 -0.077 0.000 0.834 262 P CB 0.073 31.781 31.700 0.013 0.000 0.783 263 S N -2.517 113.135 115.700 -0.079 0.000 2.522 263 S HA 0.016 4.485 4.470 -0.002 0.000 0.227 263 S C 1.490 176.052 174.600 -0.063 0.000 0.986 263 S CA 0.502 58.673 58.200 -0.049 0.000 0.929 263 S CB -0.793 62.384 63.200 -0.038 0.000 0.769 263 S HN 0.080 nan 8.310 nan 0.000 0.529 264 N N 0.975 119.616 118.700 -0.098 0.000 2.230 264 N HA 0.358 5.097 4.740 -0.002 0.000 0.202 264 N C -0.563 174.880 175.510 -0.111 0.000 1.119 264 N CA 0.098 53.084 53.050 -0.108 0.000 0.851 264 N CB 0.423 38.838 38.487 -0.121 0.000 0.990 264 N HN 0.494 nan 8.380 nan 0.000 0.497 265 I N 1.775 122.298 120.570 -0.079 0.000 2.328 265 I HA 0.197 4.366 4.170 -0.002 0.000 0.287 265 I C -0.735 175.376 176.117 -0.010 0.000 1.012 265 I CA -0.645 60.624 61.300 -0.052 0.000 1.195 265 I CB 1.067 39.040 38.000 -0.045 0.000 1.350 265 I HN -0.310 nan 8.210 nan 0.000 0.464 266 L N 7.486 128.704 121.223 -0.009 0.000 2.322 266 L HA 0.560 4.899 4.340 -0.002 0.000 0.279 266 L C -0.246 176.638 176.870 0.023 0.000 1.036 266 L CA -0.393 54.455 54.840 0.013 0.000 0.807 266 L CB 1.421 43.473 42.059 -0.012 0.000 1.226 266 L HN 0.340 nan 8.230 nan 0.000 0.433 267 L N 1.894 123.145 121.223 0.047 0.000 2.371 267 L HA 0.614 4.953 4.340 -0.002 0.000 0.262 267 L C -0.992 175.722 176.870 -0.261 0.000 1.006 267 L CA -0.735 54.087 54.840 -0.030 0.000 0.818 267 L CB 2.137 44.300 42.059 0.173 0.000 1.354 267 L HN 0.660 nan 8.230 nan 0.000 0.415 268 D N -1.287 118.783 120.400 -0.551 0.000 2.636 268 D HA 0.147 4.786 4.640 -0.002 0.000 0.275 268 D C 0.419 176.059 176.300 -1.099 0.000 1.130 268 D CA -0.656 52.916 54.000 -0.714 0.000 1.031 268 D CB 1.099 41.740 40.800 -0.265 0.000 1.451 268 D HN 0.600 nan 8.370 nan 0.000 0.505 269 E N -0.745 119.075 120.200 -0.633 0.000 2.267 269 E HA -0.177 4.171 4.350 -0.002 0.000 0.197 269 E C 1.149 177.669 176.600 -0.134 0.000 0.998 269 E CA 0.971 57.224 56.400 -0.246 0.000 0.830 269 E CB 0.129 29.826 29.700 -0.005 0.000 0.751 269 E HN 0.313 nan 8.360 nan 0.000 0.491 270 R N -1.307 119.103 120.500 -0.149 0.000 2.334 270 R HA 0.130 4.469 4.340 -0.002 0.000 0.220 270 R C 1.060 177.327 176.300 -0.055 0.000 0.917 270 R CA 0.481 56.544 56.100 -0.063 0.000 1.073 270 R CB 0.683 30.961 30.300 -0.036 0.000 1.056 270 R HN 0.282 nan 8.270 nan 0.000 0.506 271 G N 1.051 109.788 108.800 -0.106 0.000 2.157 271 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.248 271 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.248 271 G C -0.047 174.830 174.900 -0.038 0.000 0.979 271 G CA -0.209 44.871 45.100 -0.033 0.000 0.650 271 G HN 0.352 nan 8.290 nan 0.000 0.529 272 Q N -0.383 119.371 119.800 -0.076 0.000 2.299 272 Q HA 0.669 5.008 4.340 -0.002 0.000 0.246 272 Q C 0.086 176.065 176.000 -0.035 0.000 0.935 272 Q CA 0.036 55.816 55.803 -0.039 0.000 0.887 272 Q CB 1.448 30.158 28.738 -0.046 0.000 1.223 272 Q HN 0.474 nan 8.270 nan 0.000 0.439 273 I N 2.217 122.800 120.570 0.022 0.000 2.447 273 I HA 0.386 4.554 4.170 -0.002 0.000 0.287 273 I C -0.565 175.596 176.117 0.074 0.000 1.023 273 I CA -0.542 60.777 61.300 0.031 0.000 1.083 273 I CB 1.329 39.342 38.000 0.022 0.000 1.245 273 I HN 0.420 nan 8.210 nan 0.000 0.434 274 K N 5.870 126.294 120.400 0.040 0.000 2.480 274 K HA 0.601 4.920 4.320 -0.002 0.000 0.258 274 K C -1.221 175.390 176.600 0.018 0.000 0.990 274 K CA -0.965 55.355 56.287 0.055 0.000 0.857 274 K CB 2.954 35.467 32.500 0.022 0.000 1.384 274 K HN 0.390 nan 8.250 nan 0.000 0.446 275 L N 1.334 122.579 121.223 0.037 0.000 2.395 275 L HA 0.271 4.610 4.340 -0.002 0.000 0.269 275 L C -0.015 176.794 176.870 -0.102 0.000 1.133 275 L CA -0.448 54.379 54.840 -0.022 0.000 0.812 275 L CB 1.032 43.139 42.059 0.080 0.000 1.125 275 L HN 0.743 nan 8.230 nan 0.000 0.452 276 C N 2.528 121.695 119.300 -0.222 0.000 2.505 276 C HA 0.381 4.839 4.460 -0.002 0.000 0.358 276 C C -0.261 174.342 174.990 -0.644 0.000 1.226 276 C CA -0.879 57.964 59.018 -0.293 0.000 1.900 276 C CB 1.254 28.895 27.740 -0.165 0.000 2.306 276 C HN 0.978 nan 8.230 nan 0.000 0.512 277 D N 0.671 120.760 120.400 -0.519 0.000 3.888 277 D HA -0.195 4.443 4.640 -0.002 0.000 0.110 277 D C -0.847 175.044 176.300 -0.682 0.000 0.927 277 D CA 0.971 54.678 54.000 -0.490 0.000 0.508 277 D CB -0.205 40.484 40.800 -0.184 0.000 1.015 277 D HN 0.442 nan 8.370 nan 0.000 0.499 278 F N 1.527 121.429 119.950 -0.079 0.000 2.597 278 F HA 0.453 4.979 4.527 -0.002 0.000 0.336 278 F C 1.437 177.155 175.800 -0.136 0.000 1.432 278 F CA -1.000 56.876 58.000 -0.207 0.000 1.120 278 F CB 0.464 39.346 39.000 -0.196 0.000 1.253 278 F HN 0.444 nan 8.300 nan 0.000 0.546 279 G N 0.251 109.073 108.800 0.038 0.000 3.234 279 G HA2 0.189 4.148 3.960 -0.002 0.000 0.221 279 G HA3 0.189 4.148 3.960 -0.002 0.000 0.221 279 G C 0.813 175.719 174.900 0.010 0.000 1.229 279 G CA 0.461 45.578 45.100 0.028 0.000 0.909 279 G HN 0.602 nan 8.290 nan 0.000 0.510 280 I N 0.110 120.681 120.570 0.001 0.000 4.387 280 I HA 0.007 4.175 4.170 -0.002 0.000 0.374 280 I C 1.044 177.165 176.117 0.006 0.000 1.196 280 I CA -0.102 61.200 61.300 0.003 0.000 1.221 280 I CB 0.165 38.165 38.000 -0.001 0.000 2.146 280 I HN 0.227 nan 8.210 nan 0.000 0.711 297 A N -0.184 122.701 122.820 0.109 0.000 2.132 297 A HA 0.450 4.768 4.320 -0.002 0.000 0.213 297 A C 1.716 179.327 177.584 0.044 0.000 1.154 297 A CA 1.654 53.728 52.037 0.062 0.000 0.753 297 A CB -0.446 18.573 19.000 0.032 0.000 0.826 297 A HN 1.381 nan 8.150 nan 0.000 0.469 298 A N -1.552 121.283 122.820 0.025 0.000 2.123 298 A HA 0.200 4.519 4.320 -0.002 0.000 0.214 298 A C 1.147 178.714 177.584 -0.029 0.000 1.152 298 A CA 0.607 52.638 52.037 -0.009 0.000 0.728 298 A CB -0.420 18.475 19.000 -0.175 0.000 0.814 298 A HN 0.536 nan 8.150 nan 0.000 0.464 299 Y N -1.306 119.168 120.300 0.291 0.000 2.681 299 Y HA 0.448 4.997 4.550 -0.002 0.000 0.267 299 Y C 0.468 176.560 175.900 0.319 0.000 1.166 299 Y CA -0.417 57.877 58.100 0.323 0.000 1.209 299 Y CB -0.128 38.467 38.460 0.226 0.000 1.161 299 Y HN 0.186 nan 8.280 nan 0.000 0.534 300 M N 1.442 121.217 119.600 0.291 0.000 2.180 300 M HA 0.568 5.047 4.480 -0.002 0.000 0.358 300 M C 0.273 176.526 176.300 -0.079 0.000 1.233 300 M CA -0.405 54.961 55.300 0.109 0.000 1.114 300 M CB 0.626 33.229 32.600 0.005 0.000 1.594 300 M HN 0.314 nan 8.290 nan 0.000 0.467 301 A N 6.408 129.090 122.820 -0.231 0.000 2.366 301 A HA 0.372 4.691 4.320 -0.002 0.000 0.249 301 A C -2.127 175.076 177.584 -0.635 0.000 1.084 301 A CA -1.298 50.318 52.037 -0.702 0.000 0.794 301 A CB -0.365 18.441 19.000 -0.324 0.000 1.034 301 A HN 0.722 nan 8.150 nan 0.000 0.491 302 P HA -0.203 nan 4.420 nan 0.000 0.216 302 P C 1.285 178.404 177.300 -0.301 0.000 1.153 302 P CA 1.710 64.506 63.100 -0.506 0.000 0.858 302 P CB 0.132 31.528 31.700 -0.506 0.000 0.789 303 E N -0.191 119.839 120.200 -0.284 0.000 2.478 303 E HA -0.137 4.211 4.350 -0.002 0.000 0.198 303 E C 1.686 178.154 176.600 -0.220 0.000 1.046 303 E CA 0.931 57.150 56.400 -0.301 0.000 0.870 303 E CB -0.427 28.831 29.700 -0.736 0.000 0.818 303 E HN 0.275 nan 8.360 nan 0.000 0.527 304 R N 0.012 120.389 120.500 -0.205 0.000 2.189 304 R HA 0.278 4.617 4.340 -0.002 0.000 0.203 304 R C 2.451 178.698 176.300 -0.088 0.000 1.012 304 R CA 0.479 56.506 56.100 -0.120 0.000 1.015 304 R CB 0.117 30.289 30.300 -0.213 0.000 0.938 304 R HN 0.196 nan 8.270 nan 0.000 0.472 305 I N -0.062 120.422 120.570 -0.142 0.000 2.277 305 I HA -0.099 4.069 4.170 -0.002 0.000 0.243 305 I C 1.040 177.107 176.117 -0.083 0.000 1.094 305 I CA 0.988 62.217 61.300 -0.119 0.000 1.393 305 I CB -0.051 37.839 38.000 -0.184 0.000 1.078 305 I HN 0.066 nan 8.210 nan 0.000 0.417 316 D N 0.128 120.719 120.400 0.318 0.000 2.727 316 D HA 0.401 5.040 4.640 -0.002 0.000 0.264 316 D C 0.731 177.138 176.300 0.178 0.000 1.101 316 D CA -0.357 53.772 54.000 0.215 0.000 1.122 316 D CB 0.623 41.505 40.800 0.138 0.000 1.390 316 D HN 0.705 nan 8.370 nan 0.000 0.606 317 I N -2.847 117.795 120.570 0.120 0.000 3.176 317 I HA 0.099 4.268 4.170 -0.002 0.000 0.275 317 I C 1.497 177.571 176.117 -0.072 0.000 1.298 317 I CA 0.504 61.853 61.300 0.082 0.000 1.445 317 I CB -0.572 37.498 38.000 0.117 0.000 1.075 317 I HN 0.120 nan 8.210 nan 0.000 0.482 318 R N 1.194 121.667 120.500 -0.045 0.000 2.323 318 R HA 0.290 4.628 4.340 -0.002 0.000 0.198 318 R C 2.053 178.375 176.300 0.036 0.000 0.988 318 R CA 0.719 56.794 56.100 -0.043 0.000 1.041 318 R CB -0.211 30.100 30.300 0.018 0.000 0.926 318 R HN 0.535 nan 8.270 nan 0.000 0.476 319 A N 0.410 123.241 122.820 0.018 0.000 2.044 319 A HA -0.018 4.301 4.320 -0.002 0.000 0.213 319 A C 1.134 178.789 177.584 0.117 0.000 1.169 319 A CA 0.717 52.761 52.037 0.011 0.000 0.724 319 A CB 0.167 19.060 19.000 -0.179 0.000 0.840 319 A HN 0.054 nan 8.150 nan 0.000 0.463 320 D N -0.132 120.337 120.400 0.114 0.000 2.149 320 D HA -0.064 4.575 4.640 -0.002 0.000 0.201 320 D C 2.050 178.468 176.300 0.196 0.000 0.972 320 D CA 1.057 55.169 54.000 0.187 0.000 0.835 320 D CB -0.220 40.754 40.800 0.290 0.000 0.966 320 D HN 0.152 nan 8.370 nan 0.000 0.476 321 V N 1.090 121.078 119.914 0.123 0.000 2.282 321 V HA -0.233 3.886 4.120 -0.002 0.000 0.249 321 V C 2.183 178.345 176.094 0.114 0.000 1.057 321 V CA 1.546 63.894 62.300 0.080 0.000 1.032 321 V CB -0.521 31.272 31.823 -0.050 0.000 0.645 321 V HN 0.430 nan 8.190 nan 0.000 0.447 322 W N 1.321 122.620 121.300 -0.002 0.000 2.355 322 W HA -0.213 4.444 4.660 -0.004 0.000 0.309 322 W C 2.527 179.091 176.519 0.076 0.000 1.206 322 W CA 2.186 59.540 57.345 0.015 0.000 1.284 322 W CB -0.525 28.941 29.460 0.010 0.000 1.145 322 W HN 0.413 nan 8.180 nan 0.000 0.502 323 S N 1.592 117.455 115.700 0.272 0.000 2.382 323 S HA -0.222 4.246 4.470 -0.002 0.000 0.228 323 S C 1.958 176.624 174.600 0.110 0.000 1.027 323 S CA 1.291 59.648 58.200 0.262 0.000 0.991 323 S CB -1.056 62.311 63.200 0.277 0.000 0.823 323 S HN 0.301 nan 8.310 nan 0.000 0.469 324 L N 2.165 123.432 121.223 0.073 0.000 2.012 324 L HA -0.101 4.238 4.340 -0.002 0.000 0.210 324 L C 2.375 179.250 176.870 0.007 0.000 1.073 324 L CA 2.271 57.146 54.840 0.058 0.000 0.748 324 L CB -1.850 40.285 42.059 0.127 0.000 0.891 324 L HN 0.433 nan 8.230 nan 0.000 0.431 325 G N 0.567 109.306 108.800 -0.102 0.000 2.459 325 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.217 325 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.217 325 G C 1.558 176.296 174.900 -0.269 0.000 1.183 325 G CA 0.882 45.843 45.100 -0.232 0.000 0.776 325 G HN 0.332 nan 8.290 nan 0.000 0.552 326 I N 1.579 121.960 120.570 -0.316 0.000 2.163 326 I HA -0.131 4.038 4.170 -0.002 0.000 0.243 326 I C 2.961 179.090 176.117 0.019 0.000 1.085 326 I CA 1.386 62.558 61.300 -0.212 0.000 1.347 326 I CB -1.304 36.656 38.000 -0.068 0.000 1.044 326 I HN 0.117 nan 8.210 nan 0.000 0.408 327 S N 1.000 116.795 115.700 0.158 0.000 2.382 327 S HA -0.110 4.359 4.470 -0.002 0.000 0.228 327 S C 2.124 176.766 174.600 0.070 0.000 1.027 327 S CA 1.100 59.404 58.200 0.172 0.000 0.991 327 S CB -0.358 62.872 63.200 0.050 0.000 0.823 327 S HN 0.374 nan 8.310 nan 0.000 0.469 328 L N 0.828 122.064 121.223 0.020 0.000 2.056 328 L HA -0.043 4.296 4.340 -0.002 0.000 0.207 328 L C 2.303 179.142 176.870 -0.052 0.000 1.078 328 L CA 0.754 55.611 54.840 0.029 0.000 0.749 328 L CB -0.561 41.553 42.059 0.093 0.000 0.901 328 L HN 0.193 nan 8.230 nan 0.000 0.433 329 V N -0.040 119.782 119.914 -0.153 0.000 2.427 329 V HA -0.275 3.843 4.120 -0.002 0.000 0.248 329 V C 2.457 178.474 176.094 -0.129 0.000 1.051 329 V CA 1.902 64.061 62.300 -0.234 0.000 1.048 329 V CB -0.398 31.238 31.823 -0.312 0.000 0.666 329 V HN 0.518 nan 8.190 nan 0.000 0.456 330 E N 0.342 120.512 120.200 -0.050 0.000 2.031 330 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 330 E C 2.201 178.846 176.600 0.075 0.000 0.994 330 E CA 1.525 57.955 56.400 0.050 0.000 0.800 330 E CB -0.173 29.662 29.700 0.224 0.000 0.752 330 E HN 0.564 nan 8.360 nan 0.000 0.447 331 L N 0.272 121.541 121.223 0.077 0.000 2.201 331 L HA -0.080 4.258 4.340 -0.002 0.000 0.212 331 L C 2.592 179.513 176.870 0.085 0.000 1.105 331 L CA 0.820 55.709 54.840 0.083 0.000 0.775 331 L CB -0.333 41.766 42.059 0.067 0.000 0.913 331 L HN 0.247 nan 8.230 nan 0.000 0.440 332 A N -0.032 122.824 122.820 0.060 0.000 1.930 332 A HA -0.134 4.185 4.320 -0.002 0.000 0.215 332 A C 2.361 180.070 177.584 0.209 0.000 1.176 332 A CA 1.819 53.922 52.037 0.109 0.000 0.632 332 A CB -0.593 18.321 19.000 -0.144 0.000 0.819 332 A HN 0.470 nan 8.150 nan 0.000 0.445 333 T N -5.094 109.525 114.554 0.108 0.000 3.057 333 T HA 0.395 4.744 4.350 -0.002 0.000 0.254 333 T C 1.493 176.242 174.700 0.081 0.000 1.094 333 T CA 1.160 63.323 62.100 0.106 0.000 1.088 333 T CB 0.176 69.064 68.868 0.033 0.000 0.934 333 T HN 1.633 nan 8.240 nan 0.000 0.497 334 G N 1.035 109.885 108.800 0.084 0.000 2.179 334 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.260 334 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.260 334 G C -0.191 174.755 174.900 0.077 0.000 0.977 334 G CA 0.073 45.223 45.100 0.083 0.000 0.641 334 G HN 0.673 nan 8.290 nan 0.000 0.533 335 Q N -0.827 119.012 119.800 0.064 0.000 2.323 335 Q HA 0.521 4.860 4.340 -0.002 0.000 0.271 335 Q C -0.796 175.246 176.000 0.069 0.000 1.048 335 Q CA -1.002 54.842 55.803 0.068 0.000 0.792 335 Q CB 1.969 30.723 28.738 0.027 0.000 1.280 335 Q HN 0.276 nan 8.270 nan 0.000 0.441 336 F N 4.606 124.542 119.950 -0.024 0.000 2.538 336 F HA 0.164 4.691 4.527 -0.000 0.000 0.371 336 F C -1.405 174.317 175.800 -0.130 0.000 1.087 336 F CA -1.571 56.398 58.000 -0.051 0.000 1.250 336 F CB 0.645 39.635 39.000 -0.017 0.000 1.110 336 F HN 0.388 nan 8.300 nan 0.000 0.570 337 P HA -0.211 nan 4.420 nan 0.000 0.216 337 P C -0.254 176.496 177.300 -0.916 0.000 1.150 337 P CA 1.939 64.471 63.100 -0.947 0.000 0.843 337 P CB -0.137 30.818 31.700 -1.242 0.000 0.787 338 Y N -0.971 118.964 120.300 -0.608 0.000 2.774 338 Y HA 0.233 4.781 4.550 -0.004 0.000 0.305 338 Y C 1.765 177.796 175.900 0.218 0.000 1.067 338 Y CA -0.680 57.352 58.100 -0.114 0.000 1.304 338 Y CB -0.354 38.077 38.460 -0.048 0.000 1.209 338 Y HN -0.066 nan 8.280 nan 0.000 0.543 339 K N -0.096 120.501 120.400 0.328 0.000 2.442 339 K HA -0.167 4.151 4.320 -0.002 0.000 0.198 339 K C 0.229 176.935 176.600 0.177 0.000 1.044 339 K CA 1.561 58.034 56.287 0.311 0.000 0.948 339 K CB 0.023 32.653 32.500 0.216 0.000 0.762 339 K HN 0.232 nan 8.250 nan 0.000 0.472 340 N N 0.229 119.018 118.700 0.148 0.000 2.336 340 N HA 0.076 4.815 4.740 -0.002 0.000 0.189 340 N C -0.632 174.939 175.510 0.102 0.000 1.113 340 N CA -0.061 53.051 53.050 0.103 0.000 0.858 340 N CB 0.154 38.687 38.487 0.076 0.000 0.970 340 N HN 0.181 nan 8.380 nan 0.000 0.471 341 C N 0.702 120.082 119.300 0.133 0.000 2.539 341 C HA 0.281 4.740 4.460 -0.002 0.000 0.392 341 C C 1.547 176.584 174.990 0.079 0.000 1.269 341 C CA -0.544 58.536 59.018 0.103 0.000 2.250 341 C CB 1.091 28.900 27.740 0.114 0.000 2.584 341 C HN 0.297 nan 8.230 nan 0.000 0.589 342 K N 0.584 121.022 120.400 0.062 0.000 2.360 342 K HA 0.132 4.451 4.320 -0.002 0.000 0.196 342 K C 0.692 177.320 176.600 0.047 0.000 1.049 342 K CA 0.455 56.772 56.287 0.050 0.000 1.049 342 K CB 0.203 32.730 32.500 0.044 0.000 0.881 342 K HN 0.950 nan 8.250 nan 0.000 0.542 343 T N -2.895 111.693 114.554 0.056 0.000 2.816 343 T HA 0.316 4.664 4.350 -0.002 0.000 0.299 343 T C 0.283 175.021 174.700 0.063 0.000 1.230 343 T CA -0.724 61.413 62.100 0.061 0.000 1.007 343 T CB 1.820 70.737 68.868 0.083 0.000 1.289 343 T HN -0.291 nan 8.240 nan 0.000 0.508 344 D N -0.024 120.417 120.400 0.067 0.000 2.097 344 D HA -0.015 4.624 4.640 -0.002 0.000 0.197 344 D C 1.530 177.859 176.300 0.049 0.000 0.984 344 D CA 1.110 55.140 54.000 0.050 0.000 0.826 344 D CB -0.293 40.540 40.800 0.056 0.000 0.973 344 D HN 0.515 nan 8.370 nan 0.000 0.460 345 F N 1.880 121.818 119.950 -0.020 0.000 2.202 345 F HA -0.181 4.345 4.527 -0.002 0.000 0.301 345 F C 2.296 178.073 175.800 -0.038 0.000 1.082 345 F CA 1.465 59.448 58.000 -0.029 0.000 1.313 345 F CB 0.040 39.027 39.000 -0.021 0.000 1.024 345 F HN -0.071 nan 8.300 nan 0.000 0.495 346 E N -0.389 119.853 120.200 0.069 0.000 2.110 346 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 346 E C 2.177 178.695 176.600 -0.138 0.000 0.988 346 E CA 1.478 57.873 56.400 -0.009 0.000 0.804 346 E CB -0.113 29.617 29.700 0.050 0.000 0.745 346 E HN 0.312 nan 8.360 nan 0.000 0.458 347 V N 1.125 120.956 119.914 -0.138 0.000 2.307 347 V HA -0.246 3.873 4.120 -0.002 0.000 0.245 347 V C 2.313 178.177 176.094 -0.384 0.000 1.045 347 V CA 1.084 63.240 62.300 -0.239 0.000 1.024 347 V CB -0.432 31.317 31.823 -0.123 0.000 0.651 347 V HN 0.343 nan 8.190 nan 0.000 0.449 348 L N -0.152 120.855 121.223 -0.360 0.000 2.079 348 L HA -0.176 4.162 4.340 -0.002 0.000 0.210 348 L C 2.573 179.180 176.870 -0.438 0.000 1.081 348 L CA 2.157 56.755 54.840 -0.404 0.000 0.752 348 L CB -2.268 39.522 42.059 -0.449 0.000 0.896 348 L HN 0.347 nan 8.230 nan 0.000 0.433 349 T N -0.246 114.013 114.554 -0.492 0.000 2.684 349 T HA -0.204 4.145 4.350 -0.002 0.000 0.267 349 T C 1.973 176.532 174.700 -0.234 0.000 1.036 349 T CA 1.447 63.331 62.100 -0.360 0.000 1.148 349 T CB 0.026 68.725 68.868 -0.283 0.000 0.863 349 T HN 0.345 nan 8.240 nan 0.000 0.436 350 K N 0.328 120.576 120.400 -0.253 0.000 2.167 350 K HA 0.053 4.371 4.320 -0.002 0.000 0.203 350 K C 2.266 178.759 176.600 -0.179 0.000 1.052 350 K CA 0.556 56.740 56.287 -0.171 0.000 0.956 350 K CB -0.215 32.213 32.500 -0.120 0.000 0.735 350 K HN 0.161 nan 8.250 nan 0.000 0.451 351 V N 1.983 121.679 119.914 -0.364 0.000 2.332 351 V HA -0.243 3.876 4.120 -0.002 0.000 0.248 351 V C 2.147 178.166 176.094 -0.126 0.000 1.055 351 V CA 1.663 63.846 62.300 -0.195 0.000 1.038 351 V CB -0.314 31.348 31.823 -0.268 0.000 0.651 351 V HN 0.275 nan 8.190 nan 0.000 0.450 352 L N -1.018 120.098 121.223 -0.178 0.000 2.162 352 L HA -0.099 4.240 4.340 -0.002 0.000 0.205 352 L C 2.519 179.342 176.870 -0.079 0.000 1.086 352 L CA 1.270 56.024 54.840 -0.144 0.000 0.778 352 L CB -0.395 41.565 42.059 -0.165 0.000 0.928 352 L HN 0.336 nan 8.230 nan 0.000 0.446 353 Q N -0.733 119.028 119.800 -0.065 0.000 2.339 353 Q HA 0.048 4.387 4.340 -0.002 0.000 0.205 353 Q C 0.133 176.135 176.000 0.003 0.000 0.925 353 Q CA 0.335 56.120 55.803 -0.029 0.000 0.898 353 Q CB 0.520 29.240 28.738 -0.030 0.000 1.013 353 Q HN 0.375 nan 8.270 nan 0.000 0.504 354 E N 1.123 121.340 120.200 0.027 0.000 2.254 354 E HA 0.179 4.528 4.350 -0.002 0.000 0.261 354 E C -0.188 176.458 176.600 0.077 0.000 1.051 354 E CA -0.329 56.107 56.400 0.059 0.000 0.902 354 E CB 0.808 30.568 29.700 0.100 0.000 1.168 354 E HN 0.037 nan 8.360 nan 0.000 0.423 355 E N 2.137 122.374 120.200 0.061 0.000 2.398 355 E HA 0.144 4.493 4.350 -0.002 0.000 0.263 355 E C -1.939 174.713 176.600 0.087 0.000 1.046 355 E CA -1.517 54.917 56.400 0.057 0.000 0.908 355 E CB -0.148 29.566 29.700 0.023 0.000 0.963 355 E HN 0.208 nan 8.360 nan 0.000 0.431 356 P HA 0.060 nan 4.420 nan 0.000 0.268 356 P C -2.333 174.936 177.300 -0.052 0.000 1.205 356 P CA -1.127 62.030 63.100 0.095 0.000 0.771 356 P CB -0.272 31.481 31.700 0.089 0.000 0.858 357 P HA 0.143 nan 4.420 nan 0.000 0.230 357 P C 0.153 177.288 177.300 -0.275 0.000 1.791 357 P CA 0.012 62.955 63.100 -0.262 0.000 1.020 357 P CB -0.155 31.258 31.700 -0.478 0.000 1.977 358 L N 1.254 122.351 121.223 -0.209 0.000 2.474 358 L HA 0.100 4.439 4.340 -0.002 0.000 0.259 358 L C 1.179 177.915 176.870 -0.223 0.000 1.232 358 L CA -0.943 53.761 54.840 -0.226 0.000 0.821 358 L CB -0.204 41.756 42.059 -0.164 0.000 1.108 358 L HN 0.057 nan 8.230 nan 0.000 0.495 359 L N 1.704 122.757 121.223 -0.284 0.000 2.453 359 L HA 0.186 4.525 4.340 -0.002 0.000 0.272 359 L C -1.836 175.015 176.870 -0.032 0.000 1.182 359 L CA -0.794 53.891 54.840 -0.259 0.000 0.858 359 L CB -0.454 41.271 42.059 -0.557 0.000 1.120 359 L HN 0.355 nan 8.230 nan 0.000 0.474 360 P HA 0.121 nan 4.420 nan 0.000 0.269 360 P C 0.534 177.945 177.300 0.185 0.000 1.217 360 P CA -0.046 63.151 63.100 0.162 0.000 0.783 360 P CB 0.565 32.375 31.700 0.182 0.000 0.898 361 G N 0.392 109.323 108.800 0.217 0.000 2.939 361 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.210 361 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.210 361 G C 0.653 175.644 174.900 0.151 0.000 1.160 361 G CA 0.141 45.330 45.100 0.148 0.000 0.770 361 G HN 0.721 nan 8.290 nan 0.000 0.543 362 H N -1.037 118.004 119.070 -0.049 0.000 2.488 362 H HA 0.384 4.939 4.556 -0.002 0.000 0.294 362 H C 1.095 176.336 175.328 -0.145 0.000 1.088 362 H CA -0.891 55.111 56.048 -0.076 0.000 1.086 362 H CB -0.257 29.473 29.762 -0.054 0.000 1.569 362 H HN 0.258 nan 8.280 nan 0.000 0.548 363 M N 0.057 119.375 119.600 -0.469 0.000 2.346 363 M HA 0.253 4.732 4.480 -0.002 0.000 0.280 363 M C 0.969 176.888 176.300 -0.636 0.000 1.075 363 M CA 0.485 55.374 55.300 -0.685 0.000 0.989 363 M CB 1.027 32.983 32.600 -1.072 0.000 1.447 363 M HN 0.535 nan 8.290 nan 0.000 0.511 364 G N 1.157 109.741 108.800 -0.360 0.000 2.143 364 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.249 364 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.249 364 G C -0.139 174.690 174.900 -0.117 0.000 0.981 364 G CA -0.350 44.630 45.100 -0.201 0.000 0.665 364 G HN 0.337 nan 8.290 nan 0.000 0.528 365 F N 2.353 122.331 119.950 0.046 0.000 2.518 365 F HA 0.473 4.998 4.527 -0.003 0.000 0.359 365 F C 1.560 177.438 175.800 0.129 0.000 1.118 365 F CA -0.452 57.620 58.000 0.119 0.000 1.287 365 F CB 0.737 39.756 39.000 0.031 0.000 1.132 365 F HN 0.333 nan 8.300 nan 0.000 0.587 366 S N 1.258 117.215 115.700 0.429 0.000 2.584 366 S HA 0.290 4.759 4.470 -0.002 0.000 0.270 366 S C 1.347 176.107 174.600 0.266 0.000 1.346 366 S CA -0.383 58.000 58.200 0.306 0.000 1.018 366 S CB 1.173 64.574 63.200 0.336 0.000 0.899 366 S HN 0.856 nan 8.310 nan 0.000 0.542 367 G N 0.836 109.753 108.800 0.195 0.000 2.448 367 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.219 367 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.219 367 G C 0.910 175.930 174.900 0.199 0.000 1.127 367 G CA 0.683 45.876 45.100 0.156 0.000 0.766 367 G HN 0.767 nan 8.290 nan 0.000 0.552 368 D N 0.092 120.661 120.400 0.282 0.000 2.084 368 D HA -0.094 4.545 4.640 -0.002 0.000 0.196 368 D C 2.006 178.511 176.300 0.342 0.000 0.985 368 D CA 0.403 54.651 54.000 0.413 0.000 0.826 368 D CB -0.408 40.696 40.800 0.507 0.000 0.978 368 D HN 0.188 nan 8.370 nan 0.000 0.456 369 F N 2.062 121.995 119.950 -0.030 0.000 2.069 369 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 369 F C 2.298 177.873 175.800 -0.375 0.000 1.113 369 F CA 1.469 59.096 58.000 -0.622 0.000 1.214 369 F CB -0.740 38.031 39.000 -0.381 0.000 0.978 369 F HN -0.014 nan 8.300 nan 0.000 0.474 370 Q N -0.757 118.941 119.800 -0.171 0.000 2.096 370 Q HA -0.211 4.128 4.340 -0.002 0.000 0.204 370 Q C 2.477 178.390 176.000 -0.144 0.000 0.982 370 Q CA 2.065 57.716 55.803 -0.253 0.000 0.850 370 Q CB -0.554 28.132 28.738 -0.087 0.000 0.901 370 Q HN 0.465 nan 8.270 nan 0.000 0.422 371 S N 0.295 116.003 115.700 0.013 0.000 2.368 371 S HA -0.170 4.299 4.470 -0.002 0.000 0.224 371 S C 1.726 176.357 174.600 0.052 0.000 1.029 371 S CA 0.773 59.034 58.200 0.102 0.000 0.988 371 S CB -0.337 63.015 63.200 0.253 0.000 0.838 371 S HN 0.451 nan 8.310 nan 0.000 0.462 372 F N 1.833 121.630 119.950 -0.255 0.000 2.216 372 F HA -0.012 4.515 4.527 -0.001 0.000 0.300 372 F C 2.021 177.602 175.800 -0.365 0.000 1.085 372 F CA 1.452 59.078 58.000 -0.622 0.000 1.326 372 F CB -0.254 38.269 39.000 -0.794 0.000 1.027 372 F HN 0.108 nan 8.300 nan 0.000 0.497 373 V N 0.467 120.234 119.914 -0.245 0.000 2.407 373 V HA -0.243 3.876 4.120 -0.002 0.000 0.245 373 V C 2.400 178.307 176.094 -0.311 0.000 1.041 373 V CA 2.006 64.120 62.300 -0.309 0.000 1.040 373 V CB -0.594 30.969 31.823 -0.432 0.000 0.671 373 V HN 0.290 nan 8.190 nan 0.000 0.455 374 K N 0.098 120.354 120.400 -0.240 0.000 2.147 374 K HA -0.234 4.085 4.320 -0.002 0.000 0.205 374 K C 1.652 178.160 176.600 -0.153 0.000 1.049 374 K CA 1.945 58.132 56.287 -0.167 0.000 0.936 374 K CB -0.134 32.306 32.500 -0.100 0.000 0.722 374 K HN 0.439 nan 8.250 nan 0.000 0.446 375 D N 0.137 120.416 120.400 -0.202 0.000 2.149 375 D HA -0.096 4.543 4.640 -0.002 0.000 0.201 375 D C 1.884 178.048 176.300 -0.227 0.000 0.972 375 D CA 0.842 54.728 54.000 -0.189 0.000 0.835 375 D CB -0.405 40.274 40.800 -0.200 0.000 0.966 375 D HN 0.274 nan 8.370 nan 0.000 0.476 376 C N 0.297 119.382 119.300 -0.359 0.000 2.440 376 C HA 0.026 4.485 4.460 -0.002 0.000 0.278 376 C C 1.978 176.882 174.990 -0.144 0.000 1.295 376 C CA 0.117 58.965 59.018 -0.283 0.000 1.738 376 C CB -0.789 26.737 27.740 -0.357 0.000 1.987 376 C HN 0.297 nan 8.230 nan 0.000 0.492 377 L N 1.159 122.255 121.223 -0.212 0.000 2.888 377 L HA 0.110 4.449 4.340 -0.002 0.000 0.237 377 L C 0.164 177.134 176.870 0.167 0.000 1.288 377 L CA 0.127 54.844 54.840 -0.205 0.000 1.110 377 L CB -0.928 40.865 42.059 -0.444 0.000 1.441 377 L HN 0.250 nan 8.230 nan 0.000 0.474 378 T N 0.262 114.927 114.554 0.185 0.000 2.737 378 T HA 0.104 4.453 4.350 -0.002 0.000 0.296 378 T C 1.308 176.153 174.700 0.240 0.000 0.922 378 T CA -0.443 61.747 62.100 0.151 0.000 1.079 378 T CB 1.345 70.248 68.868 0.059 0.000 0.892 378 T HN 0.184 nan 8.240 nan 0.000 0.514 379 K N 2.040 122.554 120.400 0.191 0.000 2.001 379 K HA -0.119 4.200 4.320 -0.002 0.000 0.214 379 K C 0.895 177.487 176.600 -0.015 0.000 1.050 379 K CA 1.103 57.423 56.287 0.054 0.000 0.934 379 K CB -0.211 32.305 32.500 0.026 0.000 0.718 379 K HN 0.554 nan 8.250 nan 0.000 0.443 380 D N 1.702 122.101 120.400 -0.002 0.000 2.359 380 D HA -0.078 4.560 4.640 -0.002 0.000 0.273 380 D C 1.485 177.748 176.300 -0.062 0.000 1.362 380 D CA 0.172 54.149 54.000 -0.037 0.000 1.010 380 D CB 0.123 40.886 40.800 -0.062 0.000 1.090 380 D HN 0.284 nan 8.370 nan 0.000 0.521 381 H N 3.986 123.026 119.070 -0.050 0.000 2.489 381 H HA -0.109 4.446 4.556 -0.002 0.000 0.295 381 H C 1.083 176.401 175.328 -0.017 0.000 1.082 381 H CA 0.890 56.918 56.048 -0.033 0.000 1.295 381 H CB 0.052 29.785 29.762 -0.047 0.000 1.380 381 H HN 0.394 nan 8.280 nan 0.000 0.548 382 R N 0.767 120.784 120.500 -0.805 0.000 2.189 382 R HA 0.021 4.360 4.340 -0.002 0.000 0.223 382 R C 1.613 177.785 176.300 -0.214 0.000 1.092 382 R CA 1.227 57.011 56.100 -0.528 0.000 0.989 382 R CB 0.162 30.199 30.300 -0.438 0.000 0.876 382 R HN 0.356 nan 8.270 nan 0.000 0.457 383 K N -0.079 120.230 120.400 -0.151 0.000 2.374 383 K HA 0.111 4.430 4.320 -0.002 0.000 0.202 383 K C 0.166 176.739 176.600 -0.045 0.000 1.040 383 K CA -0.262 55.980 56.287 -0.077 0.000 1.085 383 K CB 0.778 33.243 32.500 -0.059 0.000 0.873 383 K HN -0.076 nan 8.250 nan 0.000 0.539 384 R N 2.932 123.410 120.500 -0.036 0.000 2.389 384 R HA 0.109 4.448 4.340 -0.002 0.000 0.295 384 R C -2.372 173.910 176.300 -0.029 0.000 1.075 384 R CA -1.594 54.500 56.100 -0.010 0.000 1.005 384 R CB 0.485 30.810 30.300 0.042 0.000 0.987 384 R HN -0.107 nan 8.270 nan 0.000 0.452 385 P HA 0.045 nan 4.420 nan 0.000 0.272 385 P C -1.188 176.062 177.300 -0.084 0.000 1.223 385 P CA 0.063 63.133 63.100 -0.050 0.000 0.784 385 P CB 0.980 32.650 31.700 -0.050 0.000 0.923 386 K N 1.199 121.559 120.400 -0.067 0.000 2.132 386 K HA 0.239 4.558 4.320 -0.002 0.000 0.241 386 K C 1.457 178.021 176.600 -0.059 0.000 1.000 386 K CA -0.524 55.684 56.287 -0.131 0.000 0.911 386 K CB 0.308 32.789 32.500 -0.032 0.000 1.093 386 K HN 0.365 nan 8.250 nan 0.000 0.460 387 Y N 0.400 120.775 120.300 0.125 0.000 2.181 387 Y HA -0.356 4.193 4.550 -0.001 0.000 0.284 387 Y C 2.168 178.031 175.900 -0.062 0.000 1.179 387 Y CA 1.217 59.373 58.100 0.092 0.000 1.179 387 Y CB -0.372 38.246 38.460 0.264 0.000 0.973 387 Y HN 0.672 nan 8.280 nan 0.000 0.519 388 N N 0.772 119.558 118.700 0.143 0.000 2.011 388 N HA -0.256 4.482 4.740 -0.002 0.000 0.199 388 N C 1.790 177.303 175.510 0.005 0.000 1.047 388 N CA 1.931 55.000 53.050 0.032 0.000 0.863 388 N CB -0.268 38.300 38.487 0.135 0.000 1.056 388 N HN 0.093 nan 8.380 nan 0.000 0.427 389 K N 0.525 120.950 120.400 0.042 0.000 2.057 389 K HA 0.051 4.370 4.320 -0.002 0.000 0.207 389 K C 1.979 178.632 176.600 0.090 0.000 1.049 389 K CA 1.052 57.368 56.287 0.050 0.000 0.931 389 K CB -0.546 31.976 32.500 0.038 0.000 0.714 389 K HN 0.265 nan 8.250 nan 0.000 0.440 390 L N 0.376 121.662 121.223 0.105 0.000 2.079 390 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 390 L C 2.224 179.253 176.870 0.264 0.000 1.081 390 L CA 1.077 56.040 54.840 0.206 0.000 0.752 390 L CB -0.435 41.754 42.059 0.215 0.000 0.896 390 L HN 0.192 nan 8.230 nan 0.000 0.433 391 L N -0.519 120.774 121.223 0.116 0.000 2.265 391 L HA -0.196 4.143 4.340 -0.002 0.000 0.215 391 L C 1.963 178.881 176.870 0.079 0.000 1.117 391 L CA 1.085 55.955 54.840 0.050 0.000 0.782 391 L CB -0.322 41.667 42.059 -0.117 0.000 0.914 391 L HN 0.302 nan 8.230 nan 0.000 0.441 392 E N -2.038 118.222 120.200 0.100 0.000 2.479 392 E HA -0.016 4.333 4.350 -0.002 0.000 0.193 392 E C 0.441 177.123 176.600 0.137 0.000 1.049 392 E CA -0.227 56.224 56.400 0.085 0.000 0.870 392 E CB 0.148 29.877 29.700 0.050 0.000 0.944 392 E HN 0.329 nan 8.360 nan 0.000 0.492 393 H N 1.070 120.228 119.070 0.147 0.000 2.848 393 H HA -0.004 4.550 4.556 -0.003 0.000 0.341 393 H C 1.161 176.608 175.328 0.197 0.000 1.060 393 H CA 0.530 56.706 56.048 0.213 0.000 1.444 393 H CB 1.132 31.133 29.762 0.398 0.000 1.446 393 H HN 0.060 nan 8.280 nan 0.000 0.583 394 S N 4.719 120.463 115.700 0.073 0.000 2.380 394 S HA -0.275 4.194 4.470 -0.002 0.000 0.229 394 S C 2.081 176.878 174.600 0.328 0.000 1.043 394 S CA 1.569 59.865 58.200 0.159 0.000 1.038 394 S CB -0.727 62.517 63.200 0.073 0.000 0.872 394 S HN 0.720 nan 8.310 nan 0.000 0.456 395 F N 2.210 122.438 119.950 0.464 0.000 2.095 395 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 395 F C 2.174 178.034 175.800 0.100 0.000 1.104 395 F CA 1.406 59.547 58.000 0.236 0.000 1.232 395 F CB -0.143 38.910 39.000 0.088 0.000 0.987 395 F HN 0.096 nan 8.300 nan 0.000 0.475 396 I N 0.476 121.095 120.570 0.082 0.000 2.179 396 I HA -0.264 3.905 4.170 -0.002 0.000 0.242 396 I C 2.275 178.347 176.117 -0.074 0.000 1.088 396 I CA 1.333 62.584 61.300 -0.083 0.000 1.357 396 I CB -1.223 36.802 38.000 0.042 0.000 1.051 396 I HN 0.144 nan 8.210 nan 0.000 0.409 397 K N 0.564 120.963 120.400 -0.002 0.000 2.032 397 K HA -0.210 4.109 4.320 -0.002 0.000 0.209 397 K C 2.125 178.657 176.600 -0.113 0.000 1.048 397 K CA 1.281 57.546 56.287 -0.037 0.000 0.927 397 K CB -0.633 31.865 32.500 -0.003 0.000 0.712 397 K HN 0.276 nan 8.250 nan 0.000 0.441 398 R N -0.244 120.159 120.500 -0.161 0.000 2.096 398 R HA -0.138 4.201 4.340 -0.002 0.000 0.235 398 R C 1.953 177.922 176.300 -0.552 0.000 1.127 398 R CA 1.429 57.328 56.100 -0.334 0.000 0.968 398 R CB -0.169 29.905 30.300 -0.376 0.000 0.861 398 R HN 0.208 nan 8.270 nan 0.000 0.440 399 Y N 0.220 120.327 120.300 -0.322 0.000 2.517 399 Y HA 0.060 4.609 4.550 -0.002 0.000 0.281 399 Y C 1.795 177.558 175.900 -0.228 0.000 1.125 399 Y CA 0.642 58.542 58.100 -0.334 0.000 1.283 399 Y CB 0.351 38.488 38.460 -0.539 0.000 1.042 399 Y HN 0.171 nan 8.280 nan 0.000 0.547 400 E N -0.760 119.378 120.200 -0.104 0.000 2.150 400 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 400 E C 1.719 178.279 176.600 -0.066 0.000 0.985 400 E CA 1.593 57.953 56.400 -0.066 0.000 0.814 400 E CB -0.092 29.576 29.700 -0.054 0.000 0.752 400 E HN 0.325 nan 8.360 nan 0.000 0.466 401 T N 1.077 115.565 114.554 -0.109 0.000 2.901 401 T HA 0.016 4.364 4.350 -0.002 0.000 0.252 401 T C 0.608 175.234 174.700 -0.123 0.000 1.035 401 T CA -0.179 61.859 62.100 -0.104 0.000 1.142 401 T CB -0.087 68.713 68.868 -0.112 0.000 0.869 401 T HN -0.062 nan 8.240 nan 0.000 0.442 402 L N 2.660 123.757 121.223 -0.210 0.000 2.514 402 L HA 0.098 4.437 4.340 -0.002 0.000 0.280 402 L C -0.213 176.595 176.870 -0.103 0.000 1.223 402 L CA 0.190 54.906 54.840 -0.207 0.000 0.864 402 L CB 0.278 42.095 42.059 -0.402 0.000 1.118 402 L HN 0.138 nan 8.230 nan 0.000 0.494 403 E N 3.091 123.249 120.200 -0.070 0.000 2.194 403 E HA 0.468 4.817 4.350 -0.002 0.000 0.284 403 E C -1.086 175.509 176.600 -0.008 0.000 1.035 403 E CA -0.097 56.287 56.400 -0.027 0.000 0.836 403 E CB 1.201 30.890 29.700 -0.019 0.000 1.070 403 E HN 0.342 nan 8.360 nan 0.000 0.401 404 V N 3.044 122.966 119.914 0.014 0.000 2.623 404 V HA 0.150 4.269 4.120 -0.002 0.000 0.304 404 V C -0.729 175.389 176.094 0.041 0.000 1.054 404 V CA -0.997 61.320 62.300 0.027 0.000 0.882 404 V CB 2.105 33.947 31.823 0.031 0.000 1.002 404 V HN 0.605 nan 8.190 nan 0.000 0.424 405 D N 3.527 123.964 120.400 0.063 0.000 2.470 405 D HA 0.208 4.847 4.640 -0.002 0.000 0.226 405 D C 0.898 177.289 176.300 0.151 0.000 1.196 405 D CA 0.149 54.206 54.000 0.094 0.000 0.979 405 D CB 1.421 42.281 40.800 0.099 0.000 1.059 405 D HN 0.276 nan 8.370 nan 0.000 0.515 406 V N 3.511 123.505 119.914 0.134 0.000 2.548 406 V HA -0.158 3.960 4.120 -0.002 0.000 0.249 406 V C 2.457 178.743 176.094 0.319 0.000 1.055 406 V CA 1.558 63.984 62.300 0.210 0.000 1.065 406 V CB -0.600 31.290 31.823 0.112 0.000 0.681 406 V HN 0.575 nan 8.190 nan 0.000 0.462 407 A N 0.625 123.561 122.820 0.194 0.000 1.849 407 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 407 A C 2.514 180.245 177.584 0.246 0.000 1.202 407 A CA 2.709 54.852 52.037 0.177 0.000 0.629 407 A CB -1.037 18.021 19.000 0.096 0.000 0.834 407 A HN 0.517 nan 8.150 nan 0.000 0.447 408 S N -1.664 114.154 115.700 0.196 0.000 2.353 408 S HA -0.236 4.233 4.470 -0.002 0.000 0.222 408 S C 1.545 176.255 174.600 0.183 0.000 1.035 408 S CA 1.529 59.826 58.200 0.162 0.000 1.025 408 S CB -0.725 62.553 63.200 0.130 0.000 0.902 408 S HN 0.773 nan 8.310 nan 0.000 0.440 409 W N 1.804 123.157 121.300 0.089 0.000 2.305 409 W HA -0.267 4.393 4.660 -0.002 0.000 0.308 409 W C 1.939 178.507 176.519 0.083 0.000 1.226 409 W CA 1.602 58.990 57.345 0.072 0.000 1.253 409 W CB -0.682 28.821 29.460 0.071 0.000 1.146 409 W HN 0.286 nan 8.180 nan 0.000 0.507 410 F N 1.518 121.515 119.950 0.078 0.000 2.102 410 F HA -0.161 4.365 4.527 -0.002 0.000 0.298 410 F C 2.316 177.992 175.800 -0.207 0.000 1.105 410 F CA 2.584 60.509 58.000 -0.124 0.000 1.239 410 F CB -0.523 38.549 39.000 0.120 0.000 0.991 410 F HN -0.240 nan 8.300 nan 0.000 0.474 411 K N 0.014 120.472 120.400 0.097 0.000 2.057 411 K HA -0.166 4.153 4.320 -0.002 0.000 0.207 411 K C 1.706 178.191 176.600 -0.190 0.000 1.049 411 K CA 1.618 57.903 56.287 -0.004 0.000 0.931 411 K CB -0.413 32.141 32.500 0.089 0.000 0.714 411 K HN 0.261 nan 8.250 nan 0.000 0.440 412 D N 0.742 121.022 120.400 -0.200 0.000 2.123 412 D HA -0.137 4.502 4.640 -0.002 0.000 0.196 412 D C 1.963 178.053 176.300 -0.350 0.000 0.992 412 D CA 0.977 54.841 54.000 -0.227 0.000 0.833 412 D CB -0.319 40.371 40.800 -0.182 0.000 0.954 412 D HN -0.062 nan 8.370 nan 0.000 0.455 413 V N 0.986 120.543 119.914 -0.595 0.000 2.515 413 V HA -0.185 3.934 4.120 -0.002 0.000 0.250 413 V C 2.308 178.105 176.094 -0.496 0.000 1.058 413 V CA 1.049 62.966 62.300 -0.638 0.000 1.064 413 V CB -0.264 30.928 31.823 -1.051 0.000 0.675 413 V HN 0.221 nan 8.190 nan 0.000 0.461 414 M N -0.458 118.817 119.600 -0.543 0.000 2.349 414 M HA 0.052 4.531 4.480 -0.002 0.000 0.266 414 M C 2.290 178.451 176.300 -0.231 0.000 1.076 414 M CA 1.623 56.680 55.300 -0.405 0.000 1.126 414 M CB -1.062 31.262 32.600 -0.459 0.000 1.392 414 M HN 0.396 nan 8.290 nan 0.000 0.440 415 A N -0.313 122.384 122.820 -0.204 0.000 2.016 415 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 415 A C 1.916 179.429 177.584 -0.119 0.000 1.162 415 A CA 0.954 52.914 52.037 -0.128 0.000 0.662 415 A CB -0.281 18.657 19.000 -0.103 0.000 0.812 415 A HN 0.206 nan 8.150 nan 0.000 0.450 416 K N 0.411 120.720 120.400 -0.151 0.000 2.643 416 K HA -0.046 4.272 4.320 -0.002 0.000 0.193 416 K C 1.561 178.098 176.600 -0.104 0.000 1.027 416 K CA 0.846 57.060 56.287 -0.120 0.000 1.033 416 K CB -0.996 31.420 32.500 -0.139 0.000 0.827 416 K HN 0.542 nan 8.250 nan 0.000 0.500 417 T N 0.895 115.384 114.554 -0.108 0.000 2.774 417 T HA -0.245 4.104 4.350 -0.002 0.000 0.264 417 T C 0.290 174.953 174.700 -0.061 0.000 1.037 417 T CA 1.372 63.421 62.100 -0.085 0.000 1.152 417 T CB -0.118 68.708 68.868 -0.070 0.000 0.842 417 T HN 0.524 nan 8.240 nan 0.000 0.483 418 E N 0.000 120.167 120.200 -0.055 0.000 2.725 418 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 418 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 418 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 418 E HN 0.000 nan 8.360 nan 0.000 0.440