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 4yas_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFAHFVLIHT ICHGAWIWHK LKPLLEALGH KVTALDLAAS GVDPRQIEEI DATA SEQUENCE GSFDEYSEPL LTFLEALPPG EKVILVGESC GGLNIAIAAD KYCEKIAAAV DATA SEQUENCE FHNSVLPDTE HCPSYVVDKL MEVFPDWKDT TYFTYTKDGK EITGLKLGFT DATA SEQUENCE LLRENLYTLC GPEEYELAKM LTRKGSLFQN ILAKRPFFTK EGYGSIKKIY DATA SEQUENCE VWTDQDEIFL PEFQLWQIEN YKPDKVYKVE GGDHKLQLTK TKEIAEILQE DATA SEQUENCE VADTYN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.572 177.584 -0.020 0.000 1.274 2 A CA 0.000 51.914 52.037 -0.205 0.000 0.836 2 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 3 F N 0.417 120.436 119.950 0.115 0.000 2.450 3 F HA 0.855 5.383 4.527 0.001 0.000 0.332 3 F C 0.766 176.686 175.800 0.199 0.000 1.093 3 F CA -0.381 57.738 58.000 0.198 0.000 1.003 3 F CB 1.999 41.033 39.000 0.056 0.000 1.151 3 F HN 1.013 nan 8.300 nan 0.000 0.474 4 A N 1.115 124.216 122.820 0.468 0.000 2.485 4 A HA 0.557 4.878 4.320 0.001 0.000 0.292 4 A C -1.712 175.841 177.584 -0.052 0.000 1.147 4 A CA -0.652 51.371 52.037 -0.023 0.000 0.750 4 A CB 1.292 19.982 19.000 -0.515 0.000 1.331 4 A HN 0.896 nan 8.150 nan 0.000 0.419 5 H N 0.424 119.340 119.070 -0.257 0.000 2.623 5 H HA 0.560 5.117 4.556 0.001 0.000 0.299 5 H C -1.519 173.622 175.328 -0.312 0.000 1.052 5 H CA -0.600 55.356 56.048 -0.153 0.000 1.231 5 H CB 0.236 29.977 29.762 -0.034 0.000 1.389 5 H HN 0.426 nan 8.280 nan 0.000 0.469 6 F N 4.299 124.323 119.950 0.123 0.000 2.410 6 F HA 0.224 4.752 4.527 0.002 0.000 0.348 6 F C -0.094 175.618 175.800 -0.148 0.000 1.106 6 F CA -0.573 57.374 58.000 -0.088 0.000 1.163 6 F CB 1.329 40.222 39.000 -0.180 0.000 1.129 6 F HN 0.229 nan 8.300 nan 0.000 0.516 7 V N 5.559 125.390 119.914 -0.138 0.000 2.350 7 V HA 0.322 4.443 4.120 0.001 0.000 0.285 7 V C -0.170 175.690 176.094 -0.389 0.000 1.014 7 V CA -0.772 61.333 62.300 -0.326 0.000 0.831 7 V CB 1.165 32.739 31.823 -0.414 0.000 1.000 7 V HN 0.512 nan 8.190 nan 0.000 0.433 8 L N 6.242 127.132 121.223 -0.554 0.000 2.292 8 L HA 0.612 4.953 4.340 0.001 0.000 0.284 8 L C -0.553 175.972 176.870 -0.575 0.000 1.065 8 L CA -0.296 53.967 54.840 -0.962 0.000 0.806 8 L CB 1.264 42.275 42.059 -1.747 0.000 1.175 8 L HN 0.481 nan 8.230 nan 0.000 0.431 9 I N 3.044 123.458 120.570 -0.260 0.000 2.439 9 I HA 0.230 4.401 4.170 0.001 0.000 0.283 9 I C 0.382 176.644 176.117 0.241 0.000 1.023 9 I CA -0.677 60.592 61.300 -0.051 0.000 1.100 9 I CB 1.114 39.028 38.000 -0.144 0.000 1.238 9 I HN 0.635 nan 8.210 nan 0.000 0.445 10 H N 2.910 122.174 119.070 0.323 0.000 2.639 10 H HA 0.277 4.834 4.556 0.001 0.000 0.373 10 H C -0.334 175.039 175.328 0.076 0.000 1.372 10 H CA -0.396 55.709 56.048 0.094 0.000 1.448 10 H CB 0.832 30.562 29.762 -0.053 0.000 1.544 10 H HN 0.424 nan 8.280 nan 0.000 0.615 11 T N -0.058 114.580 114.554 0.140 0.000 2.862 11 T HA 0.396 4.747 4.350 0.001 0.000 0.276 11 T C 0.804 175.778 174.700 0.457 0.000 0.974 11 T CA -0.671 61.553 62.100 0.206 0.000 0.966 11 T CB 0.177 69.034 68.868 -0.020 0.000 1.072 11 T HN 0.561 nan 8.240 nan 0.000 0.538 12 I N -0.018 120.825 120.570 0.455 0.000 2.813 12 I HA 0.226 4.397 4.170 0.001 0.000 0.287 12 I C 0.977 177.373 176.117 0.464 0.000 1.196 12 I CA -0.644 60.908 61.300 0.419 0.000 1.421 12 I CB -0.339 37.812 38.000 0.251 0.000 1.365 12 I HN 0.848 nan 8.210 nan 0.000 0.591 13 C N 1.504 121.023 119.300 0.366 0.000 4.784 13 C HA -0.204 4.257 4.460 0.001 0.000 0.261 13 C C 0.706 175.859 174.990 0.273 0.000 1.492 13 C CA 1.260 60.461 59.018 0.305 0.000 1.622 13 C CB -3.709 24.208 27.740 0.295 0.000 1.855 13 C HN 1.003 nan 8.230 nan 0.000 0.662 14 H N -0.809 118.366 119.070 0.176 0.000 3.065 14 H HA 0.768 5.325 4.556 0.001 0.000 0.279 14 H C 0.680 175.749 175.328 -0.432 0.000 1.594 14 H CA 0.745 56.785 56.048 -0.013 0.000 1.547 14 H CB 0.611 30.215 29.762 -0.263 0.000 1.771 14 H HN 0.445 nan 8.280 nan 0.000 0.871 15 G N -1.684 106.639 108.800 -0.796 0.000 2.663 15 G HA2 0.457 4.418 3.960 0.001 0.000 0.299 15 G HA3 0.457 4.418 3.960 0.001 0.000 0.299 15 G C 0.238 174.744 174.900 -0.658 0.000 1.372 15 G CA -0.240 44.327 45.100 -0.888 0.000 0.781 15 G HN 0.667 nan 8.290 nan 0.000 0.491 16 A N -0.177 122.595 122.820 -0.080 0.000 1.997 16 A HA -0.074 4.246 4.320 0.001 0.000 0.221 16 A C 2.010 179.668 177.584 0.123 0.000 1.172 16 A CA 2.322 54.469 52.037 0.183 0.000 0.645 16 A CB -1.117 18.008 19.000 0.207 0.000 0.813 16 A HN 1.116 nan 8.150 nan 0.000 0.454 17 W N -0.804 120.559 121.300 0.104 0.000 2.341 17 W HA -0.195 4.466 4.660 0.001 0.000 0.283 17 W C 1.380 177.979 176.519 0.134 0.000 1.215 17 W CA 1.022 58.418 57.345 0.085 0.000 1.211 17 W CB -1.033 28.417 29.460 -0.017 0.000 1.131 17 W HN 0.326 nan 8.180 nan 0.000 0.552 18 I N 0.525 120.736 120.570 -0.600 0.000 2.567 18 I HA -0.142 4.028 4.170 0.001 0.000 0.257 18 I C 1.300 177.195 176.117 -0.370 0.000 1.184 18 I CA 0.927 61.886 61.300 -0.568 0.000 1.451 18 I CB -0.635 36.739 38.000 -1.043 0.000 1.089 18 I HN -0.005 nan 8.210 nan 0.000 0.441 19 W N 0.541 121.804 121.300 -0.062 0.000 3.400 19 W HA 0.114 4.775 4.660 0.002 0.000 0.347 19 W C 2.165 178.679 176.519 -0.009 0.000 1.218 19 W CA 0.088 57.386 57.345 -0.079 0.000 1.837 19 W CB -0.584 28.813 29.460 -0.105 0.000 1.067 19 W HN 0.302 nan 8.180 nan 0.000 0.701 20 H N -0.290 118.882 119.070 0.170 0.000 2.521 20 H HA 0.047 4.604 4.556 0.001 0.000 0.286 20 H C 1.156 176.549 175.328 0.108 0.000 1.034 20 H CA 1.086 57.222 56.048 0.147 0.000 1.278 20 H CB -0.055 29.800 29.762 0.154 0.000 1.386 20 H HN 0.236 nan 8.280 nan 0.000 0.567 21 K N -0.135 120.046 120.400 -0.365 0.000 2.202 21 K HA 0.057 4.378 4.320 0.001 0.000 0.201 21 K C 2.185 178.743 176.600 -0.070 0.000 1.051 21 K CA 0.453 56.596 56.287 -0.240 0.000 0.977 21 K CB 0.275 32.600 32.500 -0.291 0.000 0.792 21 K HN 0.067 nan 8.250 nan 0.000 0.469 22 L N 2.067 123.287 121.223 -0.006 0.000 2.109 22 L HA -0.050 4.290 4.340 0.001 0.000 0.207 22 L C 2.152 179.018 176.870 -0.007 0.000 1.086 22 L CA 1.738 56.588 54.840 0.017 0.000 0.760 22 L CB -0.237 41.887 42.059 0.108 0.000 0.910 22 L HN -0.025 nan 8.230 nan 0.000 0.437 23 K N 0.005 120.421 120.400 0.028 0.000 2.026 23 K HA -0.103 4.218 4.320 0.001 0.000 0.208 23 K C -0.610 175.995 176.600 0.008 0.000 1.048 23 K CA 1.733 58.023 56.287 0.004 0.000 0.929 23 K CB -1.058 31.466 32.500 0.041 0.000 0.713 23 K HN 0.299 nan 8.250 nan 0.000 0.439 24 P HA -0.192 nan 4.420 nan 0.000 0.218 24 P C 1.589 178.890 177.300 0.001 0.000 1.149 24 P CA 1.188 64.295 63.100 0.012 0.000 0.817 24 P CB -0.021 31.692 31.700 0.021 0.000 0.785 25 L N -0.914 120.305 121.223 -0.005 0.000 2.056 25 L HA -0.098 4.243 4.340 0.001 0.000 0.207 25 L C 2.700 179.575 176.870 0.007 0.000 1.078 25 L CA 1.231 56.067 54.840 -0.007 0.000 0.749 25 L CB -0.604 41.444 42.059 -0.018 0.000 0.901 25 L HN -0.086 nan 8.230 nan 0.000 0.433 26 L N -0.601 120.623 121.223 0.001 0.000 2.093 26 L HA -0.231 4.109 4.340 0.001 0.000 0.208 26 L C 2.395 179.340 176.870 0.125 0.000 1.085 26 L CA 1.269 56.157 54.840 0.080 0.000 0.755 26 L CB -0.450 41.579 42.059 -0.050 0.000 0.904 26 L HN 0.291 nan 8.230 nan 0.000 0.435 27 E N 0.205 120.431 120.200 0.043 0.000 2.153 27 E HA -0.203 4.148 4.350 0.001 0.000 0.194 27 E C 2.186 178.752 176.600 -0.057 0.000 0.988 27 E CA 1.078 57.472 56.400 -0.010 0.000 0.811 27 E CB -0.146 29.543 29.700 -0.018 0.000 0.746 27 E HN 0.490 nan 8.360 nan 0.000 0.466 28 A N 0.537 123.338 122.820 -0.031 0.000 2.172 28 A HA -0.055 4.266 4.320 0.001 0.000 0.216 28 A C 1.887 179.442 177.584 -0.048 0.000 1.154 28 A CA 0.670 52.684 52.037 -0.038 0.000 0.701 28 A CB -0.203 18.788 19.000 -0.016 0.000 0.789 28 A HN 0.146 nan 8.150 nan 0.000 0.465 29 L N -1.719 119.472 121.223 -0.052 0.000 2.592 29 L HA 0.239 4.580 4.340 0.001 0.000 0.227 29 L C 1.605 178.320 176.870 -0.258 0.000 1.127 29 L CA 0.621 55.414 54.840 -0.078 0.000 0.884 29 L CB 0.162 42.231 42.059 0.016 0.000 1.065 29 L HN 0.538 nan 8.230 nan 0.000 0.457 30 G N -1.239 107.331 108.800 -0.385 0.000 2.163 30 G HA2 -0.195 3.766 3.960 0.001 0.000 0.213 30 G HA3 -0.195 3.766 3.960 0.001 0.000 0.213 30 G C 0.173 174.583 174.900 -0.816 0.000 0.991 30 G CA -0.525 44.090 45.100 -0.808 0.000 0.653 30 G HN 0.326 nan 8.290 nan 0.000 0.518 31 H N 0.018 119.006 119.070 -0.136 0.000 2.505 31 H HA 0.589 5.146 4.556 0.001 0.000 0.355 31 H C 0.384 175.689 175.328 -0.037 0.000 1.179 31 H CA 0.040 56.105 56.048 0.028 0.000 1.343 31 H CB 1.561 31.511 29.762 0.312 0.000 1.501 31 H HN 0.148 nan 8.280 nan 0.000 0.569 32 K N 1.089 121.552 120.400 0.105 0.000 2.172 32 K HA 0.356 4.677 4.320 0.001 0.000 0.276 32 K C -1.327 175.309 176.600 0.060 0.000 1.013 32 K CA -0.580 55.674 56.287 -0.056 0.000 0.913 32 K CB 0.664 32.987 32.500 -0.295 0.000 1.055 32 K HN 0.306 nan 8.250 nan 0.000 0.461 33 V N 3.306 123.236 119.914 0.025 0.000 2.577 33 V HA 0.443 4.564 4.120 0.001 0.000 0.303 33 V C -0.739 175.377 176.094 0.036 0.000 1.042 33 V CA -0.861 61.492 62.300 0.088 0.000 0.872 33 V CB 2.119 33.965 31.823 0.038 0.000 0.998 33 V HN 0.848 nan 8.190 nan 0.000 0.423 34 T N 3.997 118.576 114.554 0.042 0.000 2.786 34 T HA 0.693 5.044 4.350 0.001 0.000 0.283 34 T C -0.079 174.493 174.700 -0.213 0.000 0.992 34 T CA -0.278 61.775 62.100 -0.079 0.000 0.954 34 T CB 1.497 70.240 68.868 -0.210 0.000 0.934 34 T HN 0.921 nan 8.240 nan 0.000 0.440 35 A N 4.649 127.381 122.820 -0.147 0.000 2.293 35 A HA 0.711 5.032 4.320 0.001 0.000 0.312 35 A C -0.194 177.363 177.584 -0.045 0.000 1.309 35 A CA -0.646 51.309 52.037 -0.137 0.000 0.839 35 A CB 0.121 19.116 19.000 -0.008 0.000 1.155 35 A HN 0.837 nan 8.150 nan 0.000 0.501 36 L N 1.604 122.775 121.223 -0.086 0.000 2.399 36 L HA 0.374 4.715 4.340 0.001 0.000 0.266 36 L C -0.299 176.663 176.870 0.152 0.000 1.114 36 L CA -0.754 54.070 54.840 -0.027 0.000 0.804 36 L CB 0.855 42.830 42.059 -0.140 0.000 1.146 36 L HN 0.518 nan 8.230 nan 0.000 0.451 37 D N 2.081 122.576 120.400 0.158 0.000 2.193 37 D HA 0.465 5.106 4.640 0.001 0.000 0.244 37 D C -0.051 176.388 176.300 0.231 0.000 1.064 37 D CA -0.243 53.919 54.000 0.271 0.000 0.845 37 D CB 1.866 42.768 40.800 0.169 0.000 1.148 37 D HN 0.243 nan 8.370 nan 0.000 0.464 38 L N 0.902 122.335 121.223 0.351 0.000 2.488 38 L HA 0.454 4.795 4.340 0.001 0.000 0.249 38 L C 0.934 177.879 176.870 0.125 0.000 1.151 38 L CA -0.974 53.874 54.840 0.014 0.000 0.806 38 L CB 0.363 42.190 42.059 -0.387 0.000 1.261 38 L HN 0.338 nan 8.230 nan 0.000 0.484 39 A N 0.692 123.558 122.820 0.075 0.000 2.546 39 A HA 0.364 4.684 4.320 0.001 0.000 0.243 39 A C 0.951 178.723 177.584 0.313 0.000 1.063 39 A CA 0.371 52.525 52.037 0.195 0.000 0.757 39 A CB -0.299 18.820 19.000 0.197 0.000 0.991 39 A HN 1.284 nan 8.150 nan 0.000 0.503 40 A N 2.327 125.275 122.820 0.213 0.000 2.832 40 A HA -0.058 4.263 4.320 0.001 0.000 0.280 40 A C 0.598 178.308 177.584 0.210 0.000 1.464 40 A CA 1.199 53.347 52.037 0.185 0.000 0.804 40 A CB -2.302 16.802 19.000 0.174 0.000 1.020 40 A HN 1.612 nan 8.150 nan 0.000 0.563 41 S N -1.768 114.070 115.700 0.230 0.000 2.568 41 S HA 0.813 5.284 4.470 0.001 0.000 0.293 41 S C 1.178 175.861 174.600 0.139 0.000 1.089 41 S CA 0.211 58.541 58.200 0.216 0.000 0.945 41 S CB 1.767 65.177 63.200 0.351 0.000 1.077 41 S HN 2.357 nan 8.310 nan 0.000 0.485 42 G N 1.065 109.944 108.800 0.131 0.000 2.629 42 G HA2 -0.307 3.654 3.960 0.001 0.000 0.313 42 G HA3 -0.307 3.654 3.960 0.001 0.000 0.313 42 G C 0.727 175.702 174.900 0.126 0.000 1.217 42 G CA 0.747 45.964 45.100 0.195 0.000 0.994 42 G HN 1.754 nan 8.290 nan 0.000 0.549 43 V N -0.840 119.140 119.914 0.110 0.000 3.177 43 V HA 0.516 4.637 4.120 0.001 0.000 0.342 43 V C 0.506 176.642 176.094 0.070 0.000 1.379 43 V CA 0.804 63.146 62.300 0.070 0.000 1.191 43 V CB 0.028 31.884 31.823 0.055 0.000 1.167 43 V HN 0.675 nan 8.190 nan 0.000 0.471 44 D N 2.711 123.165 120.400 0.089 0.000 2.455 44 D HA 0.173 4.814 4.640 0.001 0.000 0.241 44 D C -0.639 175.703 176.300 0.070 0.000 1.138 44 D CA -0.966 53.086 54.000 0.086 0.000 0.877 44 D CB 1.433 42.300 40.800 0.113 0.000 1.187 44 D HN 0.228 nan 8.370 nan 0.000 0.451 45 P HA -0.054 nan 4.420 nan 0.000 0.229 45 P C -0.102 177.224 177.300 0.043 0.000 1.160 45 P CA 0.477 63.602 63.100 0.043 0.000 0.777 45 P CB 0.370 32.092 31.700 0.037 0.000 0.814 46 R N 0.331 120.865 120.500 0.057 0.000 2.582 46 R HA 0.239 4.580 4.340 0.001 0.000 0.271 46 R C 0.695 177.026 176.300 0.052 0.000 1.078 46 R CA -0.250 55.884 56.100 0.056 0.000 1.127 46 R CB 0.313 30.659 30.300 0.077 0.000 1.038 46 R HN 0.109 nan 8.270 nan 0.000 0.500 47 Q N 1.277 121.093 119.800 0.028 0.000 2.215 47 Q HA 0.120 4.461 4.340 0.001 0.000 0.256 47 Q C 0.887 176.885 176.000 -0.004 0.000 0.972 47 Q CA -0.521 55.285 55.803 0.005 0.000 0.889 47 Q CB 1.394 30.112 28.738 -0.034 0.000 1.281 47 Q HN 0.496 nan 8.270 nan 0.000 0.456 48 I N 1.503 122.063 120.570 -0.017 0.000 2.454 48 I HA -0.237 3.934 4.170 0.001 0.000 0.254 48 I C 1.194 177.136 176.117 -0.291 0.000 1.156 48 I CA 1.441 62.723 61.300 -0.030 0.000 1.433 48 I CB 0.095 38.114 38.000 0.032 0.000 1.082 48 I HN 0.606 nan 8.210 nan 0.000 0.432 49 E N 0.299 120.202 120.200 -0.494 0.000 2.409 49 E HA -0.169 4.181 4.350 0.001 0.000 0.198 49 E C 1.779 178.250 176.600 -0.215 0.000 1.024 49 E CA 0.769 56.681 56.400 -0.812 0.000 0.861 49 E CB -0.164 29.273 29.700 -0.438 0.000 0.788 49 E HN 0.581 nan 8.360 nan 0.000 0.521 50 E N -0.068 120.097 120.200 -0.059 0.000 2.435 50 E HA -0.001 4.350 4.350 0.001 0.000 0.195 50 E C -0.081 176.602 176.600 0.138 0.000 1.029 50 E CA 0.096 56.531 56.400 0.058 0.000 0.865 50 E CB 0.391 30.121 29.700 0.050 0.000 0.833 50 E HN 0.159 nan 8.360 nan 0.000 0.510 51 I N 0.679 121.374 120.570 0.208 0.000 2.321 51 I HA 0.155 4.325 4.170 0.001 0.000 0.291 51 I C 1.234 177.613 176.117 0.438 0.000 0.998 51 I CA -0.068 61.406 61.300 0.289 0.000 1.227 51 I CB 1.092 39.309 38.000 0.363 0.000 1.368 51 I HN -0.069 nan 8.210 nan 0.000 0.466 52 G N 4.208 113.158 108.800 0.249 0.000 3.020 52 G HA2 0.218 4.179 3.960 0.001 0.000 0.217 52 G HA3 0.218 4.179 3.960 0.001 0.000 0.217 52 G C 0.349 175.315 174.900 0.111 0.000 1.144 52 G CA 0.371 45.617 45.100 0.242 0.000 0.760 52 G HN 0.654 nan 8.290 nan 0.000 0.548 53 S N -1.969 113.606 115.700 -0.208 0.000 2.615 53 S HA 0.477 4.948 4.470 0.001 0.000 0.269 53 S C 0.054 174.129 174.600 -0.875 0.000 1.161 53 S CA -0.650 57.310 58.200 -0.401 0.000 0.817 53 S CB 0.835 63.982 63.200 -0.088 0.000 1.131 53 S HN -0.098 nan 8.310 nan 0.000 0.467 54 F N 1.316 120.885 119.950 -0.634 0.000 2.325 54 F HA 0.079 4.607 4.527 0.001 0.000 0.299 54 F C 1.549 177.321 175.800 -0.047 0.000 1.090 54 F CA 1.600 59.428 58.000 -0.286 0.000 1.392 54 F CB -0.264 38.767 39.000 0.052 0.000 1.053 54 F HN 0.721 nan 8.300 nan 0.000 0.521 55 D N -0.297 120.173 120.400 0.116 0.000 2.117 55 D HA -0.199 4.442 4.640 0.001 0.000 0.198 55 D C 2.104 178.420 176.300 0.026 0.000 0.982 55 D CA 1.400 55.461 54.000 0.101 0.000 0.828 55 D CB -0.230 40.623 40.800 0.089 0.000 0.967 55 D HN 0.357 nan 8.370 nan 0.000 0.464 56 E N -0.806 119.379 120.200 -0.024 0.000 2.106 56 E HA -0.224 4.127 4.350 0.001 0.000 0.192 56 E C 1.793 178.395 176.600 0.003 0.000 0.984 56 E CA 0.532 56.928 56.400 -0.007 0.000 0.806 56 E CB -0.083 29.613 29.700 -0.005 0.000 0.750 56 E HN 0.340 nan 8.360 nan 0.000 0.458 57 Y N 1.041 121.202 120.300 -0.232 0.000 2.207 57 Y HA -0.136 4.415 4.550 0.002 0.000 0.287 57 Y C 2.002 177.823 175.900 -0.130 0.000 1.156 57 Y CA 1.739 59.711 58.100 -0.214 0.000 1.182 57 Y CB -0.297 37.876 38.460 -0.479 0.000 0.979 57 Y HN -0.051 nan 8.280 nan 0.000 0.521 58 S N 0.826 116.368 115.700 -0.263 0.000 2.607 58 S HA -0.094 4.377 4.470 0.001 0.000 0.224 58 S C 1.774 176.312 174.600 -0.103 0.000 0.969 58 S CA 0.539 58.599 58.200 -0.233 0.000 0.927 58 S CB -0.300 62.883 63.200 -0.029 0.000 0.772 58 S HN 0.532 nan 8.310 nan 0.000 0.533 59 E N 2.521 122.689 120.200 -0.052 0.000 2.070 59 E HA -0.173 4.178 4.350 0.001 0.000 0.197 59 E C -1.124 175.485 176.600 0.015 0.000 1.004 59 E CA 1.797 58.203 56.400 0.009 0.000 0.805 59 E CB -1.242 28.474 29.700 0.028 0.000 0.744 59 E HN 0.315 nan 8.360 nan 0.000 0.451 60 P HA -0.149 nan 4.420 nan 0.000 0.216 60 P C 1.716 179.039 177.300 0.039 0.000 1.150 60 P CA 1.146 64.258 63.100 0.020 0.000 0.843 60 P CB -0.195 31.508 31.700 0.004 0.000 0.787 61 L N -1.208 120.008 121.223 -0.013 0.000 2.072 61 L HA -0.092 4.249 4.340 0.001 0.000 0.205 61 L C 2.105 179.033 176.870 0.096 0.000 1.079 61 L CA 1.714 56.561 54.840 0.012 0.000 0.752 61 L CB -1.245 40.780 42.059 -0.057 0.000 0.906 61 L HN -0.127 nan 8.230 nan 0.000 0.436 62 L N -1.090 120.191 121.223 0.098 0.000 2.046 62 L HA -0.184 4.157 4.340 0.001 0.000 0.208 62 L C 2.346 179.268 176.870 0.085 0.000 1.077 62 L CA 1.680 56.623 54.840 0.171 0.000 0.747 62 L CB -1.078 41.107 42.059 0.210 0.000 0.896 62 L HN 0.259 nan 8.230 nan 0.000 0.432 63 T N -0.292 114.306 114.554 0.073 0.000 2.821 63 T HA -0.203 4.148 4.350 0.001 0.000 0.267 63 T C 1.589 176.277 174.700 -0.020 0.000 1.046 63 T CA 1.341 63.462 62.100 0.035 0.000 1.139 63 T CB -0.318 68.584 68.868 0.057 0.000 0.871 63 T HN 0.244 nan 8.240 nan 0.000 0.454 64 F N 1.710 121.600 119.950 -0.099 0.000 2.102 64 F HA -0.019 4.509 4.527 0.003 0.000 0.298 64 F C 1.863 177.536 175.800 -0.212 0.000 1.105 64 F CA 1.205 59.133 58.000 -0.121 0.000 1.239 64 F CB -0.419 38.520 39.000 -0.102 0.000 0.991 64 F HN 0.040 nan 8.300 nan 0.000 0.474 65 L N 0.127 121.165 121.223 -0.307 0.000 2.093 65 L HA -0.184 4.156 4.340 0.001 0.000 0.208 65 L C 2.537 178.886 176.870 -0.869 0.000 1.085 65 L CA 1.671 56.146 54.840 -0.609 0.000 0.755 65 L CB -0.863 40.834 42.059 -0.603 0.000 0.904 65 L HN 0.269 nan 8.230 nan 0.000 0.435 66 E N 0.775 120.498 120.200 -0.794 0.000 2.110 66 E HA -0.237 4.114 4.350 0.001 0.000 0.193 66 E C 2.063 178.489 176.600 -0.291 0.000 0.988 66 E CA 1.204 57.330 56.400 -0.457 0.000 0.804 66 E CB 0.061 29.687 29.700 -0.123 0.000 0.745 66 E HN 0.471 nan 8.360 nan 0.000 0.458 67 A N 0.800 123.426 122.820 -0.324 0.000 2.209 67 A HA 0.065 4.386 4.320 0.001 0.000 0.212 67 A C 1.050 178.443 177.584 -0.318 0.000 1.158 67 A CA 0.018 51.890 52.037 -0.274 0.000 0.742 67 A CB -0.261 18.580 19.000 -0.265 0.000 0.790 67 A HN 0.175 nan 8.150 nan 0.000 0.472 68 L N 1.248 122.227 121.223 -0.407 0.000 2.410 68 L HA 0.180 4.521 4.340 0.001 0.000 0.273 68 L C -2.258 174.507 176.870 -0.175 0.000 1.144 68 L CA -1.765 52.889 54.840 -0.311 0.000 0.863 68 L CB 0.440 42.302 42.059 -0.328 0.000 1.140 68 L HN 0.058 nan 8.230 nan 0.000 0.463 69 P HA 0.066 nan 4.420 nan 0.000 0.266 69 P C -2.388 174.883 177.300 -0.049 0.000 1.195 69 P CA -0.826 62.233 63.100 -0.067 0.000 0.768 69 P CB -0.092 31.579 31.700 -0.048 0.000 0.838 70 P HA -0.001 nan 4.420 nan 0.000 0.261 70 P C 1.025 178.319 177.300 -0.010 0.000 1.173 70 P CA 1.605 64.697 63.100 -0.012 0.000 0.760 70 P CB -0.022 31.676 31.700 -0.003 0.000 0.783 71 G N 1.909 110.707 108.800 -0.005 0.000 2.217 71 G HA2 -0.226 3.735 3.960 0.001 0.000 0.246 71 G HA3 -0.226 3.735 3.960 0.001 0.000 0.246 71 G C 0.002 174.900 174.900 -0.004 0.000 0.990 71 G CA -0.380 44.720 45.100 -0.001 0.000 0.627 71 G HN 0.564 nan 8.290 nan 0.000 0.522 72 E N 1.541 121.731 120.200 -0.016 0.000 2.194 72 E HA 0.411 4.762 4.350 0.001 0.000 0.284 72 E C -0.031 176.552 176.600 -0.029 0.000 1.035 72 E CA -0.323 56.068 56.400 -0.015 0.000 0.836 72 E CB 0.749 30.435 29.700 -0.023 0.000 1.070 72 E HN 0.181 nan 8.360 nan 0.000 0.401 73 K N 1.841 122.230 120.400 -0.019 0.000 2.156 73 K HA 0.499 4.820 4.320 0.001 0.000 0.250 73 K C -0.132 176.428 176.600 -0.067 0.000 0.955 73 K CA -0.756 55.510 56.287 -0.035 0.000 0.855 73 K CB 1.906 34.395 32.500 -0.019 0.000 1.101 73 K HN 0.353 nan 8.250 nan 0.000 0.434 74 V N -1.535 118.316 119.914 -0.105 0.000 3.074 74 V HA 0.621 4.742 4.120 0.001 0.000 0.314 74 V C -0.249 175.739 176.094 -0.177 0.000 1.117 74 V CA -1.165 61.027 62.300 -0.181 0.000 1.014 74 V CB 1.728 33.406 31.823 -0.242 0.000 1.057 74 V HN 0.636 nan 8.190 nan 0.000 0.438 75 I N 2.842 123.253 120.570 -0.264 0.000 2.330 75 I HA 0.404 4.575 4.170 0.001 0.000 0.289 75 I C -0.326 175.710 176.117 -0.135 0.000 1.001 75 I CA -0.416 60.761 61.300 -0.206 0.000 1.193 75 I CB 1.481 39.288 38.000 -0.322 0.000 1.345 75 I HN 0.461 nan 8.210 nan 0.000 0.461 76 L N 6.911 128.059 121.223 -0.126 0.000 2.371 76 L HA 0.492 4.833 4.340 0.001 0.000 0.272 76 L C -0.469 176.295 176.870 -0.178 0.000 1.124 76 L CA -0.661 54.083 54.840 -0.160 0.000 0.816 76 L CB 1.275 43.238 42.059 -0.160 0.000 1.129 76 L HN 0.292 nan 8.230 nan 0.000 0.448 77 V N 1.648 121.423 119.914 -0.231 0.000 2.524 77 V HA 0.620 4.741 4.120 0.001 0.000 0.297 77 V C 0.198 176.151 176.094 -0.235 0.000 1.035 77 V CA -0.505 61.648 62.300 -0.246 0.000 0.867 77 V CB 1.649 33.280 31.823 -0.320 0.000 1.004 77 V HN 0.895 nan 8.190 nan 0.000 0.426 78 G N 3.456 112.171 108.800 -0.142 0.000 2.513 78 G HA2 0.748 4.709 3.960 0.001 0.000 0.317 78 G HA3 0.748 4.709 3.960 0.001 0.000 0.317 78 G C -0.874 174.091 174.900 0.109 0.000 1.277 78 G CA -0.566 44.528 45.100 -0.010 0.000 0.955 78 G HN 0.803 nan 8.290 nan 0.000 0.484 79 E N 1.360 121.638 120.200 0.130 0.000 2.191 79 E HA 0.625 4.975 4.350 0.001 0.000 0.274 79 E C 0.817 177.416 176.600 -0.002 0.000 0.948 79 E CA -0.096 56.302 56.400 -0.003 0.000 0.802 79 E CB 1.931 31.434 29.700 -0.328 0.000 1.137 79 E HN 0.621 nan 8.360 nan 0.000 0.397 80 S N 2.039 117.713 115.700 -0.044 0.000 4.155 80 S HA -0.396 4.075 4.470 0.001 0.000 0.539 80 S C 1.326 176.159 174.600 0.390 0.000 1.841 80 S CA 1.707 59.930 58.200 0.039 0.000 4.215 80 S CB -1.630 61.492 63.200 -0.129 0.000 0.531 80 S HN 0.868 nan 8.310 nan 0.000 0.461 81 C N 3.004 122.547 119.300 0.406 0.000 2.449 81 C HA 0.256 4.717 4.460 0.001 0.000 0.283 81 C C 2.783 178.041 174.990 0.446 0.000 1.453 81 C CA 0.503 59.812 59.018 0.485 0.000 1.779 81 C CB -2.162 25.938 27.740 0.600 0.000 1.779 81 C HN 0.902 nan 8.230 nan 0.000 0.546 82 G N 1.310 110.300 108.800 0.316 0.000 2.475 82 G HA2 -0.115 3.846 3.960 0.001 0.000 0.220 82 G HA3 -0.115 3.846 3.960 0.001 0.000 0.220 82 G C 1.765 176.773 174.900 0.181 0.000 1.125 82 G CA 1.146 46.370 45.100 0.208 0.000 0.755 82 G HN 0.562 nan 8.290 nan 0.000 0.565 83 G N 0.649 109.609 108.800 0.266 0.000 2.462 83 G HA2 -0.142 3.819 3.960 0.001 0.000 0.220 83 G HA3 -0.142 3.819 3.960 0.001 0.000 0.220 83 G C 1.749 176.762 174.900 0.189 0.000 1.121 83 G CA 0.727 46.043 45.100 0.360 0.000 0.758 83 G HN 0.459 nan 8.290 nan 0.000 0.559 84 L N 0.340 121.640 121.223 0.128 0.000 2.109 84 L HA -0.000 4.340 4.340 0.001 0.000 0.207 84 L C 2.638 179.536 176.870 0.046 0.000 1.086 84 L CA 0.612 55.416 54.840 -0.060 0.000 0.760 84 L CB -0.271 41.602 42.059 -0.309 0.000 0.910 84 L HN 0.161 nan 8.230 nan 0.000 0.437 85 N N 0.263 119.120 118.700 0.262 0.000 2.188 85 N HA -0.133 4.608 4.740 0.001 0.000 0.184 85 N C 1.926 177.453 175.510 0.027 0.000 1.018 85 N CA 1.338 54.499 53.050 0.186 0.000 0.858 85 N CB -0.060 38.483 38.487 0.094 0.000 0.989 85 N HN 0.359 nan 8.380 nan 0.000 0.426 86 I N 1.483 122.040 120.570 -0.022 0.000 2.226 86 I HA -0.237 3.934 4.170 0.001 0.000 0.245 86 I C 2.468 178.531 176.117 -0.090 0.000 1.100 86 I CA 0.944 62.215 61.300 -0.049 0.000 1.374 86 I CB -0.298 37.641 38.000 -0.101 0.000 1.057 86 I HN 0.064 nan 8.210 nan 0.000 0.413 87 A N 0.909 123.496 122.820 -0.389 0.000 1.902 87 A HA -0.155 4.165 4.320 0.001 0.000 0.217 87 A C 2.282 179.534 177.584 -0.553 0.000 1.181 87 A CA 1.395 52.822 52.037 -1.018 0.000 0.623 87 A CB -0.745 16.887 19.000 -2.279 0.000 0.818 87 A HN 0.372 nan 8.150 nan 0.000 0.443 88 I N -0.287 120.151 120.570 -0.220 0.000 2.179 88 I HA -0.272 3.899 4.170 0.001 0.000 0.242 88 I C 2.962 179.137 176.117 0.096 0.000 1.088 88 I CA 1.081 62.449 61.300 0.113 0.000 1.357 88 I CB -0.309 37.816 38.000 0.209 0.000 1.051 88 I HN 0.353 nan 8.210 nan 0.000 0.409 89 A N 0.609 123.478 122.820 0.081 0.000 1.933 89 A HA -0.121 4.199 4.320 0.001 0.000 0.218 89 A C 2.464 180.142 177.584 0.158 0.000 1.175 89 A CA 1.746 53.872 52.037 0.148 0.000 0.628 89 A CB -0.727 18.349 19.000 0.127 0.000 0.814 89 A HN 0.437 nan 8.150 nan 0.000 0.444 90 A N -0.707 122.191 122.820 0.129 0.000 2.066 90 A HA -0.049 4.272 4.320 0.001 0.000 0.218 90 A C 1.470 179.144 177.584 0.151 0.000 1.157 90 A CA 1.478 53.617 52.037 0.170 0.000 0.670 90 A CB -0.312 18.854 19.000 0.276 0.000 0.804 90 A HN 0.376 nan 8.150 nan 0.000 0.453 91 D N -1.148 119.332 120.400 0.135 0.000 2.349 91 D HA 0.045 4.686 4.640 0.001 0.000 0.224 91 D C 1.545 177.847 176.300 0.004 0.000 1.029 91 D CA 0.761 54.831 54.000 0.116 0.000 0.879 91 D CB 0.266 41.176 40.800 0.182 0.000 0.906 91 D HN 0.564 nan 8.370 nan 0.000 0.528 92 K N -1.042 119.305 120.400 -0.088 0.000 2.462 92 K HA 0.053 4.373 4.320 0.001 0.000 0.201 92 K C -0.115 176.119 176.600 -0.609 0.000 1.268 92 K CA 0.135 56.192 56.287 -0.383 0.000 0.933 92 K CB 0.846 33.050 32.500 -0.493 0.000 1.162 92 K HN -0.058 nan 8.250 nan 0.000 0.527 93 Y N -0.093 120.237 120.300 0.049 0.000 2.658 93 Y HA 0.101 4.651 4.550 0.000 0.000 0.273 93 Y C 1.100 177.019 175.900 0.033 0.000 0.992 93 Y CA -1.226 56.892 58.100 0.031 0.000 1.105 93 Y CB -0.405 38.067 38.460 0.019 0.000 1.188 93 Y HN 0.182 nan 8.280 nan 0.000 0.616 94 C N -1.236 118.140 119.300 0.127 0.000 2.410 94 C HA -0.153 4.308 4.460 0.001 0.000 0.281 94 C C 2.382 177.422 174.990 0.085 0.000 1.318 94 C CA 1.349 60.429 59.018 0.104 0.000 1.776 94 C CB -0.591 27.199 27.740 0.084 0.000 1.942 94 C HN 0.671 nan 8.230 nan 0.000 0.508 95 E N 2.186 122.437 120.200 0.086 0.000 2.274 95 E HA -0.156 4.195 4.350 0.001 0.000 0.194 95 E C 1.460 178.095 176.600 0.059 0.000 0.996 95 E CA 1.121 57.560 56.400 0.065 0.000 0.840 95 E CB -0.571 29.166 29.700 0.062 0.000 0.772 95 E HN 0.740 nan 8.360 nan 0.000 0.491 96 K N 0.483 120.931 120.400 0.079 0.000 2.404 96 K HA 0.286 4.607 4.320 0.001 0.000 0.194 96 K C 0.310 176.916 176.600 0.011 0.000 1.023 96 K CA 0.006 56.312 56.287 0.032 0.000 1.094 96 K CB 0.527 33.033 32.500 0.010 0.000 0.841 96 K HN 0.129 nan 8.250 nan 0.000 0.523 97 I N 0.942 121.530 120.570 0.030 0.000 2.354 97 I HA 0.125 4.296 4.170 0.001 0.000 0.286 97 I C 0.990 177.107 176.117 0.000 0.000 1.007 97 I CA -0.390 60.914 61.300 0.007 0.000 1.167 97 I CB 1.733 39.752 38.000 0.031 0.000 1.320 97 I HN -0.014 nan 8.210 nan 0.000 0.458 98 A N 5.311 128.120 122.820 -0.018 0.000 1.898 98 A HA 0.462 4.783 4.320 0.001 0.000 0.216 98 A C 1.062 178.643 177.584 -0.006 0.000 1.181 98 A CA 1.432 53.471 52.037 0.004 0.000 0.620 98 A CB 0.025 19.023 19.000 -0.004 0.000 0.819 98 A HN 0.785 nan 8.150 nan 0.000 0.442 99 A N -2.820 119.967 122.820 -0.055 0.000 2.586 99 A HA 0.674 4.995 4.320 0.001 0.000 0.291 99 A C -0.811 176.713 177.584 -0.099 0.000 1.062 99 A CA 0.034 51.996 52.037 -0.125 0.000 0.666 99 A CB 0.150 19.024 19.000 -0.209 0.000 1.281 99 A HN 1.617 nan 8.150 nan 0.000 0.421 100 A N 0.368 123.131 122.820 -0.096 0.000 2.343 100 A HA 0.713 5.034 4.320 0.001 0.000 0.316 100 A C -0.982 176.508 177.584 -0.157 0.000 1.104 100 A CA -0.483 51.457 52.037 -0.162 0.000 0.768 100 A CB 1.222 20.121 19.000 -0.167 0.000 1.213 100 A HN 1.543 nan 8.150 nan 0.000 0.456 101 V N 2.545 122.322 119.914 -0.228 0.000 2.417 101 V HA 0.454 4.575 4.120 0.001 0.000 0.291 101 V C -1.039 174.906 176.094 -0.248 0.000 1.024 101 V CA -0.253 62.005 62.300 -0.070 0.000 0.861 101 V CB 0.931 32.763 31.823 0.015 0.000 0.985 101 V HN 0.706 nan 8.190 nan 0.000 0.436 102 F N 3.894 123.884 119.950 0.066 0.000 2.404 102 F HA 0.435 4.963 4.527 0.001 0.000 0.354 102 F C 0.424 176.201 175.800 -0.039 0.000 1.122 102 F CA -0.340 57.674 58.000 0.023 0.000 1.080 102 F CB 0.894 39.899 39.000 0.008 0.000 1.131 102 F HN 0.524 nan 8.300 nan 0.000 0.471 103 H N 5.460 124.542 119.070 0.019 0.000 2.725 103 H HA 0.234 4.790 4.556 0.001 0.000 0.283 103 H C -0.140 175.133 175.328 -0.091 0.000 1.110 103 H CA -0.603 55.427 56.048 -0.029 0.000 1.289 103 H CB 0.153 29.933 29.762 0.030 0.000 1.400 103 H HN 0.670 nan 8.280 nan 0.000 0.493 104 N N 2.434 121.085 118.700 -0.082 0.000 2.699 104 N HA -0.225 4.516 4.740 0.001 0.000 0.256 104 N C -0.668 174.891 175.510 0.082 0.000 0.993 104 N CA 1.212 54.269 53.050 0.010 0.000 0.759 104 N CB -0.811 37.581 38.487 -0.158 0.000 0.906 104 N HN 0.583 nan 8.380 nan 0.000 0.541 105 S N -1.033 114.817 115.700 0.250 0.000 2.568 105 S HA 0.665 5.136 4.470 0.001 0.000 0.302 105 S C 0.406 175.411 174.600 0.674 0.000 1.082 105 S CA -0.563 57.927 58.200 0.484 0.000 1.009 105 S CB 1.750 65.194 63.200 0.408 0.000 1.069 105 S HN 0.281 nan 8.310 nan 0.000 0.500 106 V N 2.476 122.829 119.914 0.732 0.000 2.763 106 V HA 0.490 4.611 4.120 0.001 0.000 0.306 106 V C -0.238 176.097 176.094 0.402 0.000 1.059 106 V CA -0.311 62.314 62.300 0.540 0.000 1.138 106 V CB 0.434 32.528 31.823 0.451 0.000 0.940 106 V HN 0.700 nan 8.190 nan 0.000 0.489 107 L N 6.861 128.222 121.223 0.230 0.000 2.408 107 L HA 0.676 5.017 4.340 0.001 0.000 0.257 107 L C -2.436 174.477 176.870 0.073 0.000 1.053 107 L CA -1.928 52.926 54.840 0.024 0.000 0.922 107 L CB 0.871 42.895 42.059 -0.059 0.000 1.261 107 L HN 0.573 nan 8.230 nan 0.000 0.458 108 P HA 0.247 nan 4.420 nan 0.000 0.270 108 P C -1.248 176.019 177.300 -0.055 0.000 1.223 108 P CA -0.032 63.097 63.100 0.048 0.000 0.785 108 P CB 0.617 32.256 31.700 -0.101 0.000 0.923 109 D N -1.860 118.460 120.400 -0.134 0.000 2.758 109 D HA 0.327 4.968 4.640 0.001 0.000 0.262 109 D C 0.437 176.671 176.300 -0.111 0.000 1.113 109 D CA -0.428 53.204 54.000 -0.613 0.000 1.114 109 D CB -0.337 40.066 40.800 -0.662 0.000 1.363 109 D HN 0.342 nan 8.370 nan 0.000 0.617 110 T N -4.090 110.381 114.554 -0.138 0.000 2.985 110 T HA 0.162 4.513 4.350 0.001 0.000 0.254 110 T C 0.735 175.479 174.700 0.073 0.000 1.021 110 T CA -0.085 62.077 62.100 0.103 0.000 0.957 110 T CB 0.111 69.092 68.868 0.188 0.000 1.047 110 T HN 0.217 nan 8.240 nan 0.000 0.511 111 E N 1.101 121.254 120.200 -0.079 0.000 2.318 111 E HA 0.175 4.526 4.350 0.001 0.000 0.193 111 E C -0.057 176.320 176.600 -0.370 0.000 0.998 111 E CA 0.578 56.876 56.400 -0.169 0.000 0.859 111 E CB 0.093 29.606 29.700 -0.312 0.000 0.812 111 E HN 0.736 nan 8.360 nan 0.000 0.492 112 H N -1.258 117.560 119.070 -0.420 0.000 2.737 112 H HA 0.325 4.882 4.556 0.001 0.000 0.358 112 H C 0.366 174.907 175.328 -1.311 0.000 1.187 112 H CA -1.047 54.563 56.048 -0.729 0.000 1.221 112 H CB 0.784 29.938 29.762 -1.014 0.000 1.799 112 H HN 0.057 nan 8.280 nan 0.000 0.568 113 C N 0.587 119.215 119.300 -1.121 0.000 2.727 113 C HA 0.124 4.585 4.460 0.001 0.000 0.401 113 C C -1.177 173.515 174.990 -0.497 0.000 1.294 113 C CA -1.038 57.344 59.018 -1.060 0.000 2.134 113 C CB 0.480 28.008 27.740 -0.353 0.000 2.724 113 C HN 0.659 nan 8.230 nan 0.000 0.677 114 P HA -0.095 nan 4.420 nan 0.000 0.221 114 P C 1.595 178.871 177.300 -0.041 0.000 1.145 114 P CA 2.234 65.171 63.100 -0.272 0.000 0.795 114 P CB -0.092 31.297 31.700 -0.517 0.000 0.775 115 S N -3.090 112.588 115.700 -0.037 0.000 2.558 115 S HA -0.074 4.397 4.470 0.001 0.000 0.217 115 S C 1.809 176.455 174.600 0.077 0.000 0.975 115 S CA -0.271 57.941 58.200 0.019 0.000 0.912 115 S CB -1.329 61.875 63.200 0.007 0.000 0.776 115 S HN 0.049 nan 8.310 nan 0.000 0.526 116 Y N 2.565 122.839 120.300 -0.044 0.000 2.102 116 Y HA -0.213 4.338 4.550 0.001 0.000 0.280 116 Y C 2.266 178.206 175.900 0.066 0.000 1.178 116 Y CA 1.767 59.857 58.100 -0.017 0.000 1.146 116 Y CB -0.783 37.644 38.460 -0.055 0.000 0.968 116 Y HN 0.198 nan 8.280 nan 0.000 0.504 117 V N -1.055 118.932 119.914 0.122 0.000 2.548 117 V HA -0.232 3.889 4.120 0.001 0.000 0.249 117 V C 2.216 178.383 176.094 0.122 0.000 1.055 117 V CA 1.527 63.944 62.300 0.195 0.000 1.065 117 V CB -0.333 31.677 31.823 0.311 0.000 0.681 117 V HN 0.377 nan 8.190 nan 0.000 0.462 118 V N -0.150 119.794 119.914 0.049 0.000 2.379 118 V HA -0.181 3.939 4.120 0.001 0.000 0.245 118 V C 2.239 178.269 176.094 -0.107 0.000 1.044 118 V CA 1.954 64.245 62.300 -0.015 0.000 1.036 118 V CB -0.648 31.188 31.823 0.021 0.000 0.664 118 V HN 0.546 nan 8.190 nan 0.000 0.453 119 D N 0.287 120.619 120.400 -0.113 0.000 2.123 119 D HA -0.201 4.439 4.640 0.001 0.000 0.196 119 D C 2.147 178.297 176.300 -0.250 0.000 0.992 119 D CA 1.469 55.376 54.000 -0.155 0.000 0.833 119 D CB -0.181 40.544 40.800 -0.124 0.000 0.954 119 D HN 0.316 nan 8.370 nan 0.000 0.455 120 K N 0.642 120.821 120.400 -0.368 0.000 2.148 120 K HA -0.083 4.238 4.320 0.001 0.000 0.204 120 K C 1.940 178.266 176.600 -0.456 0.000 1.050 120 K CA 0.403 56.372 56.287 -0.529 0.000 0.942 120 K CB -0.479 31.414 32.500 -1.011 0.000 0.724 120 K HN 0.048 nan 8.250 nan 0.000 0.446 121 L N 0.118 121.014 121.223 -0.545 0.000 2.083 121 L HA -0.065 4.276 4.340 0.001 0.000 0.209 121 L C 1.758 178.421 176.870 -0.345 0.000 1.083 121 L CA 1.686 55.982 54.840 -0.906 0.000 0.752 121 L CB -0.393 41.055 42.059 -1.019 0.000 0.899 121 L HN 0.217 nan 8.230 nan 0.000 0.433 122 M N -0.749 118.745 119.600 -0.177 0.000 2.374 122 M HA -0.133 4.348 4.480 0.001 0.000 0.264 122 M C 2.102 178.364 176.300 -0.064 0.000 1.067 122 M CA 1.173 56.453 55.300 -0.033 0.000 1.103 122 M CB -1.127 31.422 32.600 -0.086 0.000 1.402 122 M HN 0.490 nan 8.290 nan 0.000 0.444 123 E N 0.120 120.232 120.200 -0.147 0.000 2.076 123 E HA -0.091 4.260 4.350 0.001 0.000 0.190 123 E C 1.856 178.385 176.600 -0.118 0.000 0.979 123 E CA 0.908 57.222 56.400 -0.143 0.000 0.807 123 E CB 0.408 29.987 29.700 -0.201 0.000 0.761 123 E HN 0.250 nan 8.360 nan 0.000 0.454 124 V N 0.373 120.205 119.914 -0.137 0.000 2.591 124 V HA -0.074 4.047 4.120 0.001 0.000 0.249 124 V C 0.715 176.828 176.094 0.030 0.000 1.053 124 V CA 0.988 63.249 62.300 -0.065 0.000 1.068 124 V CB -0.130 31.652 31.823 -0.069 0.000 0.689 124 V HN 0.206 nan 8.190 nan 0.000 0.462 125 F N 2.408 122.289 119.950 -0.115 0.000 2.686 125 F HA 0.468 4.996 4.527 0.001 0.000 0.365 125 F C -1.901 173.969 175.800 0.117 0.000 1.196 125 F CA -2.073 55.896 58.000 -0.053 0.000 1.198 125 F CB 1.771 40.679 39.000 -0.154 0.000 1.454 125 F HN -0.030 nan 8.300 nan 0.000 0.539 126 P HA 0.005 nan 4.420 nan 0.000 0.234 126 P C -0.183 177.166 177.300 0.083 0.000 1.175 126 P CA 0.600 63.711 63.100 0.019 0.000 0.801 126 P CB 0.482 32.145 31.700 -0.061 0.000 0.891 127 D N -0.297 120.015 120.400 -0.147 0.000 2.427 127 D HA 0.118 4.759 4.640 0.001 0.000 0.226 127 D C -0.565 175.774 176.300 0.065 0.000 1.076 127 D CA -0.614 53.363 54.000 -0.038 0.000 0.849 127 D CB 0.065 40.768 40.800 -0.162 0.000 1.052 127 D HN -0.128 nan 8.370 nan 0.000 0.515 128 W N 4.636 125.971 121.300 0.059 0.000 3.305 128 W HA 0.253 4.914 4.660 0.001 0.000 0.392 128 W C 1.394 178.019 176.519 0.177 0.000 1.121 128 W CA -0.528 56.959 57.345 0.236 0.000 1.909 128 W CB -0.399 29.241 29.460 0.300 0.000 1.065 128 W HN 0.471 nan 8.180 nan 0.000 0.714 129 K N 0.326 120.880 120.400 0.257 0.000 1.673 129 K HA -0.326 3.995 4.320 0.001 0.000 0.127 129 K C 0.874 177.572 176.600 0.162 0.000 1.035 129 K CA 2.235 58.623 56.287 0.168 0.000 0.314 129 K CB -1.455 31.133 32.500 0.147 0.000 0.670 129 K HN 0.190 nan 8.250 nan 0.000 0.842 130 D N 1.520 122.000 120.400 0.134 0.000 2.319 130 D HA 0.020 4.661 4.640 0.001 0.000 0.230 130 D C -0.130 176.199 176.300 0.049 0.000 1.094 130 D CA 0.332 54.382 54.000 0.083 0.000 0.856 130 D CB -0.393 40.442 40.800 0.057 0.000 0.915 130 D HN 0.227 nan 8.370 nan 0.000 0.517 131 T N 1.363 115.976 114.554 0.098 0.000 2.902 131 T HA 0.245 4.596 4.350 0.001 0.000 0.301 131 T C 0.596 175.149 174.700 -0.245 0.000 1.012 131 T CA 0.177 62.260 62.100 -0.029 0.000 1.151 131 T CB 0.827 69.757 68.868 0.104 0.000 0.946 131 T HN 0.359 nan 8.240 nan 0.000 0.542 132 T N 1.204 115.554 114.554 -0.341 0.000 2.925 132 T HA 0.686 5.037 4.350 0.001 0.000 0.285 132 T C -1.036 173.336 174.700 -0.547 0.000 1.021 132 T CA -0.810 61.111 62.100 -0.297 0.000 1.042 132 T CB 0.787 69.597 68.868 -0.096 0.000 1.037 132 T HN 0.464 nan 8.240 nan 0.000 0.481 133 Y N 0.724 121.077 120.300 0.089 0.000 2.536 133 Y HA 0.718 5.269 4.550 0.001 0.000 0.347 133 Y C -0.383 175.617 175.900 0.166 0.000 1.000 133 Y CA -1.436 56.688 58.100 0.039 0.000 1.051 133 Y CB 1.927 40.345 38.460 -0.070 0.000 1.259 133 Y HN 0.908 nan 8.280 nan 0.000 0.468 134 F N -1.696 118.337 119.950 0.138 0.000 2.715 134 F HA 0.901 5.429 4.527 0.001 0.000 0.318 134 F C -0.927 174.927 175.800 0.090 0.000 1.141 134 F CA -1.257 56.799 58.000 0.094 0.000 0.950 134 F CB 1.434 40.477 39.000 0.073 0.000 1.374 134 F HN 0.389 nan 8.300 nan 0.000 0.477 135 T N -0.547 114.140 114.554 0.222 0.000 2.893 135 T HA 0.768 5.119 4.350 0.001 0.000 0.293 135 T C -1.458 173.401 174.700 0.266 0.000 1.027 135 T CA -0.612 61.524 62.100 0.060 0.000 0.988 135 T CB 1.737 70.600 68.868 -0.008 0.000 1.043 135 T HN 1.208 nan 8.240 nan 0.000 0.461 136 Y N -1.092 119.259 120.300 0.085 0.000 2.609 136 Y HA 0.816 5.367 4.550 0.001 0.000 0.342 136 Y C -0.801 175.140 175.900 0.070 0.000 1.058 136 Y CA -1.248 56.923 58.100 0.118 0.000 1.055 136 Y CB 1.158 39.728 38.460 0.184 0.000 1.292 136 Y HN 0.647 nan 8.280 nan 0.000 0.476 137 T N 2.650 117.332 114.554 0.214 0.000 2.797 137 T HA 0.574 4.925 4.350 0.001 0.000 0.279 137 T C -1.177 173.649 174.700 0.210 0.000 0.991 137 T CA -0.691 61.471 62.100 0.105 0.000 0.979 137 T CB 1.140 70.057 68.868 0.081 0.000 0.943 137 T HN 0.564 nan 8.240 nan 0.000 0.444 138 K N 2.262 122.754 120.400 0.153 0.000 2.535 138 K HA 0.396 4.716 4.320 0.001 0.000 0.251 138 K C -1.090 175.583 176.600 0.121 0.000 0.942 138 K CA -0.578 55.825 56.287 0.193 0.000 0.798 138 K CB 0.901 33.599 32.500 0.329 0.000 1.267 138 K HN 0.478 nan 8.250 nan 0.000 0.434 139 D N 3.585 124.046 120.400 0.102 0.000 2.704 139 D HA -0.202 4.438 4.640 0.001 0.000 0.232 139 D C 0.749 177.083 176.300 0.056 0.000 1.183 139 D CA 2.134 56.178 54.000 0.074 0.000 0.647 139 D CB -1.118 39.727 40.800 0.076 0.000 1.013 139 D HN 1.004 nan 8.370 nan 0.000 0.415 140 G N -1.133 107.697 108.800 0.049 0.000 2.267 140 G HA2 -0.395 3.565 3.960 0.001 0.000 0.257 140 G HA3 -0.395 3.565 3.960 0.001 0.000 0.257 140 G C 0.363 175.276 174.900 0.023 0.000 0.998 140 G CA 0.881 46.001 45.100 0.034 0.000 0.620 140 G HN 0.511 nan 8.290 nan 0.000 0.529 141 K N 0.776 121.189 120.400 0.022 0.000 2.138 141 K HA 0.606 4.927 4.320 0.001 0.000 0.263 141 K C -0.099 176.472 176.600 -0.048 0.000 0.965 141 K CA -0.561 55.724 56.287 -0.004 0.000 0.868 141 K CB 1.939 34.445 32.500 0.010 0.000 1.083 141 K HN 0.265 nan 8.250 nan 0.000 0.443 142 E N 3.244 123.398 120.200 -0.076 0.000 2.152 142 E HA 0.197 4.548 4.350 0.001 0.000 0.285 142 E C -0.886 175.578 176.600 -0.228 0.000 1.043 142 E CA -0.330 55.987 56.400 -0.137 0.000 0.839 142 E CB 0.492 30.137 29.700 -0.092 0.000 1.069 142 E HN 0.417 nan 8.360 nan 0.000 0.399 143 I N 3.475 123.776 120.570 -0.448 0.000 2.412 143 I HA 0.166 4.337 4.170 0.001 0.000 0.296 143 I C 0.002 175.764 176.117 -0.591 0.000 0.987 143 I CA -0.650 60.315 61.300 -0.559 0.000 1.180 143 I CB 2.127 39.645 38.000 -0.802 0.000 1.340 143 I HN 0.398 nan 8.210 nan 0.000 0.455 144 T N 4.903 119.203 114.554 -0.423 0.000 2.729 144 T HA 0.359 4.710 4.350 0.001 0.000 0.296 144 T C 0.443 174.851 174.700 -0.488 0.000 0.928 144 T CA -0.504 61.366 62.100 -0.384 0.000 1.045 144 T CB 0.829 69.536 68.868 -0.269 0.000 0.902 144 T HN 0.787 nan 8.240 nan 0.000 0.500 145 G N 2.456 110.791 108.800 -0.775 0.000 2.528 145 G HA2 0.744 4.705 3.960 0.001 0.000 0.289 145 G HA3 0.744 4.705 3.960 0.001 0.000 0.289 145 G C -0.692 173.755 174.900 -0.755 0.000 1.192 145 G CA -0.834 43.630 45.100 -1.061 0.000 0.921 145 G HN 0.871 nan 8.290 nan 0.000 0.512 146 L N -2.323 118.690 121.223 -0.350 0.000 2.540 146 L HA 0.881 5.222 4.340 0.001 0.000 0.256 146 L C -1.173 175.722 176.870 0.042 0.000 1.001 146 L CA -1.248 53.486 54.840 -0.177 0.000 0.843 146 L CB 2.547 44.474 42.059 -0.220 0.000 1.436 146 L HN 0.477 nan 8.230 nan 0.000 0.410 147 K N 2.441 122.831 120.400 -0.017 0.000 2.578 147 K HA 0.532 4.853 4.320 0.001 0.000 0.250 147 K C -1.272 175.332 176.600 0.007 0.000 0.955 147 K CA -0.663 55.652 56.287 0.046 0.000 0.825 147 K CB 1.811 34.330 32.500 0.032 0.000 1.151 147 K HN 0.741 nan 8.250 nan 0.000 0.432 148 L N 3.020 124.315 121.223 0.120 0.000 2.540 148 L HA 0.099 4.440 4.340 0.001 0.000 0.276 148 L C 1.128 178.096 176.870 0.164 0.000 1.212 148 L CA -0.027 54.934 54.840 0.201 0.000 0.893 148 L CB 0.314 42.552 42.059 0.299 0.000 1.138 148 L HN 0.743 nan 8.230 nan 0.000 0.491 149 G N 1.943 110.836 108.800 0.156 0.000 2.483 149 G HA2 0.150 4.110 3.960 0.001 0.000 0.248 149 G HA3 0.150 4.110 3.960 0.001 0.000 0.248 149 G C 0.568 175.643 174.900 0.291 0.000 1.248 149 G CA -0.505 44.660 45.100 0.108 0.000 0.838 149 G HN 0.494 nan 8.290 nan 0.000 0.566 150 F N 0.955 120.965 119.950 0.100 0.000 2.216 150 F HA -0.041 4.487 4.527 0.001 0.000 0.300 150 F C 2.908 178.831 175.800 0.204 0.000 1.085 150 F CA 1.327 59.417 58.000 0.151 0.000 1.326 150 F CB -0.952 38.112 39.000 0.107 0.000 1.027 150 F HN 0.377 nan 8.300 nan 0.000 0.497 151 T N 0.379 115.119 114.554 0.310 0.000 2.896 151 T HA -0.104 4.247 4.350 0.001 0.000 0.263 151 T C 2.122 176.921 174.700 0.164 0.000 1.050 151 T CA 0.656 62.869 62.100 0.188 0.000 1.140 151 T CB -0.487 68.462 68.868 0.134 0.000 0.877 151 T HN 0.117 nan 8.240 nan 0.000 0.457 152 L N 0.932 122.271 121.223 0.194 0.000 2.046 152 L HA 0.011 4.352 4.340 0.001 0.000 0.208 152 L C 2.013 178.996 176.870 0.188 0.000 1.077 152 L CA 1.407 56.353 54.840 0.175 0.000 0.747 152 L CB -0.661 41.515 42.059 0.195 0.000 0.896 152 L HN 0.108 nan 8.230 nan 0.000 0.432 153 L N -0.439 120.955 121.223 0.285 0.000 2.017 153 L HA -0.179 4.162 4.340 0.001 0.000 0.208 153 L C 2.788 179.851 176.870 0.322 0.000 1.073 153 L CA 1.794 56.869 54.840 0.392 0.000 0.745 153 L CB -1.105 41.201 42.059 0.412 0.000 0.894 153 L HN 0.330 nan 8.230 nan 0.000 0.432 154 R N -0.013 120.547 120.500 0.100 0.000 2.075 154 R HA -0.119 4.221 4.340 0.001 0.000 0.232 154 R C 2.126 178.347 176.300 -0.131 0.000 1.126 154 R CA 1.715 57.598 56.100 -0.362 0.000 0.963 154 R CB -0.165 29.808 30.300 -0.545 0.000 0.858 154 R HN 0.493 nan 8.270 nan 0.000 0.435 155 E N -1.384 118.805 120.200 -0.019 0.000 2.166 155 E HA 0.034 4.384 4.350 0.001 0.000 0.192 155 E C 1.234 177.848 176.600 0.023 0.000 0.967 155 E CA 1.085 57.486 56.400 0.002 0.000 0.840 155 E CB 0.179 29.895 29.700 0.027 0.000 0.795 155 E HN 0.413 nan 8.360 nan 0.000 0.470 156 N N -0.505 118.213 118.700 0.030 0.000 2.463 156 N HA 0.061 4.802 4.740 0.001 0.000 0.183 156 N C 1.234 176.682 175.510 -0.103 0.000 1.064 156 N CA 0.230 53.249 53.050 -0.052 0.000 0.879 156 N CB 0.408 38.826 38.487 -0.115 0.000 1.148 156 N HN -0.063 nan 8.380 nan 0.000 0.451 157 L N -0.994 120.240 121.223 0.017 0.000 2.316 157 L HA 0.167 4.508 4.340 0.001 0.000 0.207 157 L C 0.155 177.004 176.870 -0.034 0.000 1.070 157 L CA 1.006 55.861 54.840 0.024 0.000 0.820 157 L CB -0.012 42.160 42.059 0.188 0.000 0.992 157 L HN 0.165 nan 8.230 nan 0.000 0.466 158 Y N -0.971 119.374 120.300 0.076 0.000 2.734 158 Y HA 0.176 4.727 4.550 0.001 0.000 0.278 158 Y C 1.889 177.788 175.900 -0.001 0.000 1.108 158 Y CA -0.469 57.674 58.100 0.072 0.000 1.211 158 Y CB -0.846 37.713 38.460 0.165 0.000 1.182 158 Y HN -0.007 nan 8.280 nan 0.000 0.547 159 T N 0.211 114.813 114.554 0.081 0.000 2.624 159 T HA -0.255 4.096 4.350 0.001 0.000 0.266 159 T C 1.475 176.183 174.700 0.014 0.000 1.050 159 T CA 1.768 63.882 62.100 0.023 0.000 1.163 159 T CB -0.210 68.663 68.868 0.009 0.000 0.861 159 T HN 0.380 nan 8.240 nan 0.000 0.443 160 L N 0.206 121.443 121.223 0.024 0.000 2.769 160 L HA 0.276 4.617 4.340 0.001 0.000 0.240 160 L C 0.300 177.195 176.870 0.041 0.000 1.163 160 L CA -0.643 54.208 54.840 0.019 0.000 0.962 160 L CB 0.078 42.139 42.059 0.004 0.000 1.258 160 L HN 0.268 nan 8.230 nan 0.000 0.513 161 C N 1.056 120.409 119.300 0.088 0.000 2.604 161 C HA 0.460 4.921 4.460 0.001 0.000 0.396 161 C C 1.592 176.654 174.990 0.119 0.000 1.282 161 C CA -0.859 58.240 59.018 0.134 0.000 2.292 161 C CB 0.472 28.381 27.740 0.281 0.000 2.633 161 C HN 0.534 nan 8.230 nan 0.000 0.620 162 G N 2.677 111.543 108.800 0.110 0.000 2.664 162 G HA2 0.276 4.237 3.960 0.001 0.000 0.242 162 G HA3 0.276 4.237 3.960 0.001 0.000 0.242 162 G C -0.962 174.005 174.900 0.111 0.000 1.225 162 G CA -0.444 44.709 45.100 0.088 0.000 0.849 162 G HN 0.619 nan 8.290 nan 0.000 0.581 163 P HA -0.115 nan 4.420 nan 0.000 0.220 163 P C 1.396 178.741 177.300 0.076 0.000 1.148 163 P CA 1.258 64.425 63.100 0.111 0.000 0.803 163 P CB 0.229 31.971 31.700 0.069 0.000 0.782 164 E N 0.429 120.658 120.200 0.048 0.000 2.285 164 E HA -0.149 4.201 4.350 0.001 0.000 0.194 164 E C 1.466 178.075 176.600 0.015 0.000 0.997 164 E CA 0.978 57.383 56.400 0.008 0.000 0.845 164 E CB -0.547 29.163 29.700 0.017 0.000 0.782 164 E HN 0.198 nan 8.360 nan 0.000 0.491 165 E N 0.450 120.708 120.200 0.097 0.000 2.076 165 E HA -0.107 4.244 4.350 0.001 0.000 0.190 165 E C 1.881 178.524 176.600 0.071 0.000 0.979 165 E CA 0.747 57.248 56.400 0.168 0.000 0.807 165 E CB -0.609 29.260 29.700 0.281 0.000 0.761 165 E HN 0.356 nan 8.360 nan 0.000 0.454 166 Y N 2.255 122.503 120.300 -0.087 0.000 2.274 166 Y HA -0.192 4.359 4.550 0.001 0.000 0.290 166 Y C 2.213 177.901 175.900 -0.352 0.000 1.145 166 Y CA 1.756 59.677 58.100 -0.298 0.000 1.203 166 Y CB -0.039 38.321 38.460 -0.168 0.000 0.984 166 Y HN -0.026 nan 8.280 nan 0.000 0.533 167 E N 0.313 120.260 120.200 -0.422 0.000 2.077 167 E HA -0.170 4.181 4.350 0.001 0.000 0.193 167 E C 2.154 178.444 176.600 -0.516 0.000 0.989 167 E CA 1.672 57.770 56.400 -0.504 0.000 0.800 167 E CB -0.574 28.959 29.700 -0.280 0.000 0.746 167 E HN 0.584 nan 8.360 nan 0.000 0.452 168 L N -0.185 120.798 121.223 -0.401 0.000 2.042 168 L HA -0.217 4.124 4.340 0.001 0.000 0.210 168 L C 2.457 178.898 176.870 -0.714 0.000 1.076 168 L CA 1.252 55.792 54.840 -0.499 0.000 0.749 168 L CB -0.557 41.304 42.059 -0.329 0.000 0.893 168 L HN 0.221 nan 8.230 nan 0.000 0.432 169 A N 0.150 122.620 122.820 -0.583 0.000 1.902 169 A HA -0.222 4.098 4.320 0.001 0.000 0.217 169 A C 2.295 179.522 177.584 -0.596 0.000 1.181 169 A CA 1.752 53.472 52.037 -0.528 0.000 0.623 169 A CB -0.328 18.218 19.000 -0.757 0.000 0.818 169 A HN 0.336 nan 8.150 nan 0.000 0.443 170 K N -0.909 118.979 120.400 -0.853 0.000 2.148 170 K HA -0.005 4.316 4.320 0.001 0.000 0.204 170 K C 1.994 178.260 176.600 -0.556 0.000 1.050 170 K CA 1.585 57.265 56.287 -1.011 0.000 0.942 170 K CB -0.238 31.382 32.500 -1.466 0.000 0.724 170 K HN 0.503 nan 8.250 nan 0.000 0.446 171 M N -0.018 119.270 119.600 -0.520 0.000 2.236 171 M HA -0.055 4.426 4.480 0.001 0.000 0.266 171 M C 1.711 177.785 176.300 -0.377 0.000 1.070 171 M CA 1.414 56.483 55.300 -0.385 0.000 1.137 171 M CB 0.154 32.518 32.600 -0.394 0.000 1.378 171 M HN 0.077 nan 8.290 nan 0.000 0.426 172 L N -0.983 119.907 121.223 -0.555 0.000 2.575 172 L HA 0.130 4.470 4.340 0.001 0.000 0.228 172 L C 0.909 177.605 176.870 -0.291 0.000 1.075 172 L CA -0.223 54.261 54.840 -0.593 0.000 0.867 172 L CB -0.126 41.144 42.059 -1.315 0.000 1.097 172 L HN 0.230 nan 8.230 nan 0.000 0.485 173 T N -0.247 114.200 114.554 -0.178 0.000 2.916 173 T HA 0.319 4.670 4.350 0.001 0.000 0.303 173 T C 0.189 174.914 174.700 0.040 0.000 1.025 173 T CA -0.325 61.784 62.100 0.016 0.000 1.142 173 T CB 1.212 70.079 68.868 -0.002 0.000 0.947 173 T HN 0.153 nan 8.240 nan 0.000 0.544 174 R N 1.190 121.742 120.500 0.087 0.000 2.923 174 R HA 0.469 4.809 4.340 0.001 0.000 0.252 174 R C -0.179 176.187 176.300 0.110 0.000 1.130 174 R CA -1.216 54.932 56.100 0.080 0.000 1.043 174 R CB 1.445 31.795 30.300 0.084 0.000 1.205 174 R HN 0.602 nan 8.270 nan 0.000 0.495 175 K N 0.286 120.750 120.400 0.106 0.000 2.448 175 K HA 0.193 4.514 4.320 0.001 0.000 0.278 175 K C 0.212 176.910 176.600 0.164 0.000 1.009 175 K CA 0.175 56.572 56.287 0.183 0.000 0.995 175 K CB 0.636 33.278 32.500 0.236 0.000 0.917 175 K HN 0.705 nan 8.250 nan 0.000 0.481 176 G N 0.074 108.951 108.800 0.128 0.000 3.021 176 G HA2 0.563 4.524 3.960 0.001 0.000 0.290 176 G HA3 0.563 4.524 3.960 0.001 0.000 0.290 176 G C -1.368 173.448 174.900 -0.140 0.000 1.291 176 G CA -0.482 44.626 45.100 0.014 0.000 0.834 176 G HN 0.457 nan 8.290 nan 0.000 0.564 177 S N -1.843 113.662 115.700 -0.326 0.000 2.537 177 S HA 0.401 4.872 4.470 0.001 0.000 0.271 177 S C -0.089 174.257 174.600 -0.423 0.000 1.148 177 S CA -0.537 57.325 58.200 -0.564 0.000 0.868 177 S CB 1.447 63.950 63.200 -1.161 0.000 1.115 177 S HN 0.394 nan 8.310 nan 0.000 0.461 178 L N 3.315 124.416 121.223 -0.204 0.000 2.418 178 L HA 0.468 4.809 4.340 0.001 0.000 0.218 178 L C 0.525 177.583 176.870 0.312 0.000 1.125 178 L CA 0.740 55.653 54.840 0.122 0.000 0.835 178 L CB -0.801 41.286 42.059 0.047 0.000 0.953 178 L HN 0.838 nan 8.230 nan 0.000 0.454 179 F N -0.436 119.590 119.950 0.127 0.000 3.090 179 F HA -0.364 4.164 4.527 0.002 0.000 0.282 179 F C 1.853 177.710 175.800 0.095 0.000 0.923 179 F CA 1.000 59.079 58.000 0.131 0.000 0.977 179 F CB -2.050 37.121 39.000 0.286 0.000 0.954 179 F HN 0.257 nan 8.300 nan 0.000 0.695 180 Q N 1.344 121.218 119.800 0.122 0.000 2.124 180 Q HA -0.259 4.082 4.340 0.001 0.000 0.202 180 Q C 2.317 178.342 176.000 0.043 0.000 0.977 180 Q CA 1.978 57.817 55.803 0.058 0.000 0.850 180 Q CB -0.024 28.701 28.738 -0.023 0.000 0.901 180 Q HN 0.711 nan 8.270 nan 0.000 0.429 181 N N 1.123 119.839 118.700 0.027 0.000 2.188 181 N HA -0.183 4.558 4.740 0.001 0.000 0.184 181 N C 1.850 177.391 175.510 0.052 0.000 1.018 181 N CA 1.436 54.497 53.050 0.017 0.000 0.858 181 N CB -0.705 37.773 38.487 -0.014 0.000 0.989 181 N HN 0.449 nan 8.380 nan 0.000 0.426 182 I N -0.026 120.608 120.570 0.108 0.000 2.716 182 I HA 0.040 4.211 4.170 0.001 0.000 0.259 182 I C 1.732 177.901 176.117 0.086 0.000 1.172 182 I CA 0.543 61.907 61.300 0.107 0.000 1.478 182 I CB -0.717 37.375 38.000 0.153 0.000 1.104 182 I HN 0.007 nan 8.210 nan 0.000 0.439 183 L N 1.623 122.905 121.223 0.098 0.000 2.093 183 L HA -0.084 4.257 4.340 0.001 0.000 0.208 183 L C 2.983 179.844 176.870 -0.015 0.000 1.085 183 L CA 1.323 56.180 54.840 0.029 0.000 0.755 183 L CB -0.708 41.360 42.059 0.015 0.000 0.904 183 L HN 0.308 nan 8.230 nan 0.000 0.435 184 A N -0.042 122.784 122.820 0.009 0.000 1.972 184 A HA -0.192 4.129 4.320 0.001 0.000 0.219 184 A C 2.067 179.665 177.584 0.024 0.000 1.169 184 A CA 1.612 53.654 52.037 0.008 0.000 0.635 184 A CB -0.204 18.805 19.000 0.015 0.000 0.810 184 A HN 0.244 nan 8.150 nan 0.000 0.446 185 K N -0.767 119.650 120.400 0.027 0.000 2.374 185 K HA 0.161 4.482 4.320 0.001 0.000 0.196 185 K C 0.853 177.471 176.600 0.029 0.000 1.023 185 K CA -0.157 56.151 56.287 0.035 0.000 1.103 185 K CB 0.251 32.769 32.500 0.029 0.000 0.848 185 K HN 0.417 nan 8.250 nan 0.000 0.528 186 R N 2.358 122.862 120.500 0.006 0.000 2.543 186 R HA 0.080 4.421 4.340 0.001 0.000 0.277 186 R C -2.168 174.127 176.300 -0.008 0.000 1.074 186 R CA -1.500 54.587 56.100 -0.022 0.000 1.076 186 R CB 0.196 30.450 30.300 -0.076 0.000 0.993 186 R HN -0.055 nan 8.270 nan 0.000 0.459 187 P HA -0.089 nan 4.420 nan 0.000 0.265 187 P C -0.578 176.729 177.300 0.011 0.000 1.187 187 P CA 0.283 63.399 63.100 0.027 0.000 0.766 187 P CB 0.210 31.904 31.700 -0.010 0.000 0.820 188 F N 1.645 121.462 119.950 -0.221 0.000 2.595 188 F HA 0.065 4.593 4.527 0.001 0.000 0.359 188 F C 1.330 176.977 175.800 -0.255 0.000 1.147 188 F CA 0.037 57.872 58.000 -0.276 0.000 1.341 188 F CB -0.790 38.131 39.000 -0.131 0.000 1.104 188 F HN 0.169 nan 8.300 nan 0.000 0.603 189 F N 0.415 120.446 119.950 0.135 0.000 2.563 189 F HA 0.176 4.703 4.527 0.001 0.000 0.363 189 F C 1.063 176.975 175.800 0.187 0.000 1.123 189 F CA -0.653 57.412 58.000 0.108 0.000 1.307 189 F CB -0.151 38.856 39.000 0.011 0.000 1.115 189 F HN 0.398 nan 8.300 nan 0.000 0.592 190 T N -0.413 114.362 114.554 0.370 0.000 2.922 190 T HA 0.307 4.658 4.350 0.001 0.000 0.285 190 T C 0.897 175.743 174.700 0.244 0.000 1.005 190 T CA -0.926 61.322 62.100 0.246 0.000 1.061 190 T CB 1.266 70.233 68.868 0.165 0.000 1.007 190 T HN 0.631 nan 8.240 nan 0.000 0.502 191 K N 0.661 121.162 120.400 0.169 0.000 2.148 191 K HA -0.084 4.237 4.320 0.001 0.000 0.204 191 K C 2.257 178.915 176.600 0.098 0.000 1.050 191 K CA 1.309 57.674 56.287 0.131 0.000 0.942 191 K CB 0.059 32.614 32.500 0.091 0.000 0.724 191 K HN 0.809 nan 8.250 nan 0.000 0.446 192 E N 0.490 120.744 120.200 0.089 0.000 2.299 192 E HA -0.050 4.301 4.350 0.001 0.000 0.193 192 E C 1.578 178.224 176.600 0.077 0.000 0.998 192 E CA 1.033 57.472 56.400 0.066 0.000 0.851 192 E CB 0.029 29.759 29.700 0.050 0.000 0.795 192 E HN 0.249 nan 8.360 nan 0.000 0.492 193 G N 0.714 109.583 108.800 0.116 0.000 2.600 193 G HA2 -0.141 3.819 3.960 0.001 0.000 0.225 193 G HA3 -0.141 3.819 3.960 0.001 0.000 0.225 193 G C 1.251 176.255 174.900 0.173 0.000 1.623 193 G CA 0.308 45.487 45.100 0.132 0.000 0.903 193 G HN 0.216 nan 8.290 nan 0.000 0.574 194 Y N 2.111 122.471 120.300 0.102 0.000 2.128 194 Y HA -0.091 4.460 4.550 0.001 0.000 0.284 194 Y C 2.728 178.712 175.900 0.141 0.000 1.154 194 Y CA 1.897 60.057 58.100 0.101 0.000 1.149 194 Y CB -0.690 37.817 38.460 0.078 0.000 0.976 194 Y HN 0.153 nan 8.280 nan 0.000 0.505 195 G N -1.235 107.570 108.800 0.008 0.000 2.448 195 G HA2 -0.263 3.698 3.960 0.001 0.000 0.219 195 G HA3 -0.263 3.698 3.960 0.001 0.000 0.219 195 G C 1.748 176.604 174.900 -0.074 0.000 1.127 195 G CA 1.232 46.302 45.100 -0.050 0.000 0.766 195 G HN 0.550 nan 8.290 nan 0.000 0.552 196 S N 0.165 115.850 115.700 -0.026 0.000 2.496 196 S HA 0.160 4.631 4.470 0.001 0.000 0.224 196 S C 1.267 175.845 174.600 -0.036 0.000 0.996 196 S CA 0.018 58.206 58.200 -0.020 0.000 0.927 196 S CB -0.438 62.771 63.200 0.014 0.000 0.774 196 S HN 0.576 nan 8.310 nan 0.000 0.524 197 I N -0.783 119.756 120.570 -0.051 0.000 2.662 197 I HA 0.458 4.629 4.170 0.001 0.000 0.291 197 I C -0.167 175.899 176.117 -0.086 0.000 1.046 197 I CA -1.047 60.228 61.300 -0.040 0.000 1.361 197 I CB 0.627 38.633 38.000 0.010 0.000 1.429 197 I HN -0.241 nan 8.210 nan 0.000 0.558 198 K N 4.920 125.255 120.400 -0.108 0.000 2.368 198 K HA 0.289 4.609 4.320 0.001 0.000 0.282 198 K C -0.740 175.759 176.600 -0.169 0.000 1.035 198 K CA 0.068 56.228 56.287 -0.211 0.000 0.973 198 K CB 0.664 32.905 32.500 -0.432 0.000 0.957 198 K HN 0.621 nan 8.250 nan 0.000 0.474 199 K N 3.158 123.495 120.400 -0.104 0.000 2.463 199 K HA 0.419 4.739 4.320 0.001 0.000 0.255 199 K C -0.620 176.060 176.600 0.133 0.000 0.942 199 K CA -0.677 55.689 56.287 0.132 0.000 0.814 199 K CB 1.268 33.829 32.500 0.102 0.000 1.122 199 K HN 0.293 nan 8.250 nan 0.000 0.425 200 I N 2.854 123.589 120.570 0.275 0.000 2.389 200 I HA 0.224 4.395 4.170 0.001 0.000 0.288 200 I C -0.980 175.414 176.117 0.462 0.000 0.999 200 I CA -0.674 60.810 61.300 0.307 0.000 1.129 200 I CB 0.898 39.063 38.000 0.274 0.000 1.288 200 I HN 0.481 nan 8.210 nan 0.000 0.444 201 Y N 6.704 127.175 120.300 0.286 0.000 2.342 201 Y HA 0.681 5.232 4.550 0.001 0.000 0.338 201 Y C -0.764 175.354 175.900 0.363 0.000 0.965 201 Y CA -0.636 57.635 58.100 0.285 0.000 1.159 201 Y CB 1.111 39.621 38.460 0.083 0.000 1.157 201 Y HN 0.297 nan 8.280 nan 0.000 0.486 202 V N 7.385 127.391 119.914 0.153 0.000 2.459 202 V HA 0.464 4.585 4.120 0.001 0.000 0.295 202 V C -0.799 175.388 176.094 0.155 0.000 1.029 202 V CA -0.681 61.749 62.300 0.217 0.000 0.874 202 V CB 1.027 32.892 31.823 0.070 0.000 0.985 202 V HN 0.826 nan 8.190 nan 0.000 0.438 203 W N 2.680 123.977 121.300 -0.005 0.000 3.005 203 W HA 0.685 5.345 4.660 0.001 0.000 0.343 203 W C -1.468 175.068 176.519 0.028 0.000 1.243 203 W CA -1.013 56.333 57.345 0.003 0.000 1.186 203 W CB 1.349 30.926 29.460 0.196 0.000 1.453 203 W HN 0.563 nan 8.180 nan 0.000 0.575 204 T N 1.053 115.521 114.554 -0.144 0.000 2.841 204 T HA 0.257 4.607 4.350 0.001 0.000 0.283 204 T C 0.457 174.962 174.700 -0.326 0.000 1.000 204 T CA -0.008 61.864 62.100 -0.380 0.000 0.977 204 T CB 1.044 69.800 68.868 -0.188 0.000 0.979 204 T HN 0.417 nan 8.240 nan 0.000 0.446 205 D N 2.937 123.002 120.400 -0.558 0.000 2.363 205 D HA -0.032 4.609 4.640 0.001 0.000 0.226 205 D C 1.143 177.443 176.300 -0.001 0.000 1.020 205 D CA 0.562 54.449 54.000 -0.189 0.000 0.892 205 D CB 0.230 40.906 40.800 -0.207 0.000 0.900 205 D HN 0.360 nan 8.370 nan 0.000 0.531 206 Q N 0.284 120.059 119.800 -0.041 0.000 2.280 206 Q HA 0.065 4.406 4.340 0.001 0.000 0.201 206 Q C -0.142 175.877 176.000 0.032 0.000 0.890 206 Q CA 0.014 55.816 55.803 -0.000 0.000 0.947 206 Q CB -0.004 28.714 28.738 -0.033 0.000 1.081 206 Q HN 0.389 nan 8.270 nan 0.000 0.502 207 D N 1.535 121.982 120.400 0.078 0.000 2.401 207 D HA -0.055 4.586 4.640 0.001 0.000 0.254 207 D C 0.540 176.885 176.300 0.075 0.000 1.192 207 D CA 0.279 54.341 54.000 0.103 0.000 0.885 207 D CB 0.887 41.819 40.800 0.220 0.000 1.147 207 D HN -0.058 nan 8.370 nan 0.000 0.478 208 E N 3.391 123.590 120.200 -0.001 0.000 2.489 208 E HA 0.020 4.371 4.350 0.001 0.000 0.193 208 E C 1.119 177.615 176.600 -0.175 0.000 1.057 208 E CA 0.036 56.422 56.400 -0.023 0.000 0.866 208 E CB 0.757 30.451 29.700 -0.009 0.000 0.916 208 E HN 0.636 nan 8.360 nan 0.000 0.500 209 I N -1.554 118.790 120.570 -0.375 0.000 3.873 209 I HA 0.053 4.224 4.170 0.001 0.000 0.284 209 I C -0.194 175.713 176.117 -0.350 0.000 1.186 209 I CA 0.087 60.866 61.300 -0.868 0.000 1.362 209 I CB 0.653 37.977 38.000 -1.127 0.000 1.432 209 I HN -0.237 nan 8.210 nan 0.000 0.454 210 F N 4.225 123.986 119.950 -0.316 0.000 2.605 210 F HA 0.364 4.892 4.527 0.001 0.000 0.352 210 F C 0.283 176.216 175.800 0.222 0.000 1.236 210 F CA -1.037 57.011 58.000 0.080 0.000 1.267 210 F CB -0.679 38.503 39.000 0.304 0.000 1.632 210 F HN -0.077 nan 8.300 nan 0.000 0.639 211 L N 3.727 125.131 121.223 0.303 0.000 2.492 211 L HA -0.021 4.319 4.340 0.001 0.000 0.280 211 L C -0.871 176.207 176.870 0.347 0.000 1.240 211 L CA -1.261 53.750 54.840 0.286 0.000 0.831 211 L CB 0.163 42.359 42.059 0.229 0.000 1.100 211 L HN 0.200 nan 8.230 nan 0.000 0.505 212 P HA -0.221 nan 4.420 nan 0.000 0.216 212 P C 1.321 178.747 177.300 0.210 0.000 1.150 212 P CA 1.194 64.522 63.100 0.380 0.000 0.843 212 P CB 0.153 32.080 31.700 0.378 0.000 0.787 213 E N -1.513 118.801 120.200 0.189 0.000 2.085 213 E HA -0.234 4.117 4.350 0.001 0.000 0.194 213 E C 1.805 178.510 176.600 0.174 0.000 0.994 213 E CA 1.021 57.510 56.400 0.149 0.000 0.801 213 E CB -0.511 29.262 29.700 0.121 0.000 0.743 213 E HN 0.129 nan 8.360 nan 0.000 0.453 214 F N 1.543 121.521 119.950 0.047 0.000 2.113 214 F HA -0.112 4.416 4.527 0.001 0.000 0.297 214 F C 2.250 178.115 175.800 0.108 0.000 1.103 214 F CA 1.510 59.526 58.000 0.026 0.000 1.248 214 F CB -0.206 38.750 39.000 -0.073 0.000 0.999 214 F HN 0.013 nan 8.300 nan 0.000 0.475 215 Q N 0.080 119.825 119.800 -0.091 0.000 2.123 215 Q HA -0.118 4.223 4.340 0.001 0.000 0.199 215 Q C 2.376 178.031 176.000 -0.574 0.000 0.966 215 Q CA 1.548 57.170 55.803 -0.302 0.000 0.845 215 Q CB -0.271 28.413 28.738 -0.090 0.000 0.907 215 Q HN 0.454 nan 8.270 nan 0.000 0.439 216 L N -0.916 120.043 121.223 -0.440 0.000 2.156 216 L HA -0.133 4.208 4.340 0.001 0.000 0.208 216 L C 2.176 178.890 176.870 -0.260 0.000 1.095 216 L CA 0.792 55.398 54.840 -0.389 0.000 0.770 216 L CB -0.390 41.563 42.059 -0.176 0.000 0.914 216 L HN 0.335 nan 8.230 nan 0.000 0.439 217 W N 1.022 122.132 121.300 -0.317 0.000 2.358 217 W HA -0.209 4.452 4.660 0.001 0.000 0.303 217 W C 2.501 178.814 176.519 -0.342 0.000 1.208 217 W CA 1.437 58.623 57.345 -0.266 0.000 1.274 217 W CB -0.029 29.308 29.460 -0.204 0.000 1.138 217 W HN 0.104 nan 8.180 nan 0.000 0.515 218 Q N 0.005 119.535 119.800 -0.450 0.000 2.123 218 Q HA -0.174 4.167 4.340 0.001 0.000 0.199 218 Q C 2.238 177.854 176.000 -0.641 0.000 0.966 218 Q CA 1.876 57.307 55.803 -0.620 0.000 0.845 218 Q CB -0.427 28.005 28.738 -0.510 0.000 0.907 218 Q HN 0.414 nan 8.270 nan 0.000 0.439 219 I N 0.854 120.986 120.570 -0.730 0.000 2.286 219 I HA -0.246 3.925 4.170 0.001 0.000 0.248 219 I C 2.557 178.402 176.117 -0.453 0.000 1.115 219 I CA 0.959 61.856 61.300 -0.672 0.000 1.392 219 I CB -0.187 37.393 38.000 -0.700 0.000 1.065 219 I HN 0.213 nan 8.210 nan 0.000 0.418 220 E N 1.019 120.958 120.200 -0.435 0.000 2.107 220 E HA -0.231 4.120 4.350 0.001 0.000 0.191 220 E C 1.798 178.182 176.600 -0.359 0.000 0.982 220 E CA 1.265 57.458 56.400 -0.344 0.000 0.809 220 E CB -0.185 29.328 29.700 -0.312 0.000 0.756 220 E HN 0.411 nan 8.360 nan 0.000 0.459 221 N N -0.773 117.611 118.700 -0.527 0.000 2.188 221 N HA -0.182 4.559 4.740 0.001 0.000 0.184 221 N C -0.248 175.182 175.510 -0.134 0.000 1.018 221 N CA 0.844 53.629 53.050 -0.441 0.000 0.858 221 N CB 0.076 38.060 38.487 -0.839 0.000 0.989 221 N HN 0.035 nan 8.380 nan 0.000 0.426 222 Y N 0.417 120.521 120.300 -0.327 0.000 2.422 222 Y HA 0.339 4.890 4.550 0.001 0.000 0.344 222 Y C -1.143 174.602 175.900 -0.259 0.000 1.097 222 Y CA -1.425 56.537 58.100 -0.230 0.000 1.307 222 Y CB 0.164 38.514 38.460 -0.183 0.000 1.102 222 Y HN -0.231 nan 8.280 nan 0.000 0.520 223 K N 6.743 126.938 120.400 -0.342 0.000 2.430 223 K HA 0.222 4.542 4.320 0.001 0.000 0.280 223 K C -2.702 173.666 176.600 -0.387 0.000 1.063 223 K CA -1.488 54.600 56.287 -0.332 0.000 1.071 223 K CB 0.153 32.505 32.500 -0.245 0.000 0.899 223 K HN 0.337 nan 8.250 nan 0.000 0.473 224 P HA 0.098 nan 4.420 nan 0.000 0.272 224 P C 0.016 177.232 177.300 -0.140 0.000 1.223 224 P CA -0.274 62.703 63.100 -0.206 0.000 0.784 224 P CB 0.661 32.307 31.700 -0.090 0.000 0.923 225 D N 0.605 120.946 120.400 -0.098 0.000 2.218 225 D HA -0.095 4.545 4.640 0.001 0.000 0.204 225 D C 0.586 176.904 176.300 0.030 0.000 0.976 225 D CA 1.574 55.554 54.000 -0.034 0.000 0.853 225 D CB 0.350 41.137 40.800 -0.021 0.000 0.939 225 D HN 0.204 nan 8.370 nan 0.000 0.481 226 K N 0.290 120.719 120.400 0.049 0.000 2.542 226 K HA 0.369 4.690 4.320 0.001 0.000 0.259 226 K C -1.614 175.014 176.600 0.048 0.000 0.932 226 K CA -0.655 55.654 56.287 0.036 0.000 0.820 226 K CB 2.796 35.382 32.500 0.143 0.000 1.345 226 K HN -0.290 nan 8.250 nan 0.000 0.432 227 V N 4.221 124.109 119.914 -0.044 0.000 2.487 227 V HA 0.487 4.608 4.120 0.001 0.000 0.298 227 V C -1.327 174.765 176.094 -0.004 0.000 1.028 227 V CA -0.792 61.573 62.300 0.107 0.000 0.860 227 V CB 1.506 33.397 31.823 0.114 0.000 0.991 227 V HN 0.592 nan 8.190 nan 0.000 0.427 228 Y N 3.190 123.656 120.300 0.277 0.000 2.328 228 Y HA 0.518 5.069 4.550 0.001 0.000 0.336 228 Y C 0.178 176.200 175.900 0.203 0.000 0.960 228 Y CA -0.635 57.582 58.100 0.195 0.000 1.134 228 Y CB 1.824 40.362 38.460 0.130 0.000 1.166 228 Y HN 0.469 nan 8.280 nan 0.000 0.464 229 K N 3.395 123.924 120.400 0.214 0.000 2.265 229 K HA 0.610 4.931 4.320 0.001 0.000 0.267 229 K C -1.429 175.099 176.600 -0.119 0.000 0.994 229 K CA -0.551 55.664 56.287 -0.119 0.000 0.860 229 K CB 0.934 33.323 32.500 -0.184 0.000 1.099 229 K HN 0.519 nan 8.250 nan 0.000 0.448 230 V N 4.478 124.276 119.914 -0.193 0.000 2.432 230 V HA 0.138 4.259 4.120 0.001 0.000 0.275 230 V C 0.023 176.005 176.094 -0.187 0.000 1.043 230 V CA -0.710 61.505 62.300 -0.142 0.000 0.925 230 V CB 1.256 32.997 31.823 -0.136 0.000 0.985 230 V HN 0.757 nan 8.190 nan 0.000 0.466 231 E N 3.430 123.555 120.200 -0.126 0.000 2.316 231 E HA 0.483 4.833 4.350 0.001 0.000 0.275 231 E C 0.792 177.334 176.600 -0.097 0.000 1.029 231 E CA 1.048 57.379 56.400 -0.116 0.000 0.871 231 E CB 1.090 30.745 29.700 -0.074 0.000 1.022 231 E HN 1.012 nan 8.360 nan 0.000 0.418 232 G N 2.383 111.124 108.800 -0.097 0.000 2.593 232 G HA2 0.044 4.005 3.960 0.001 0.000 0.237 232 G HA3 0.044 4.005 3.960 0.001 0.000 0.237 232 G C 0.474 175.328 174.900 -0.077 0.000 1.312 232 G CA -0.175 44.883 45.100 -0.071 0.000 0.896 232 G HN 1.206 nan 8.290 nan 0.000 0.574 233 G N -0.899 107.866 108.800 -0.057 0.000 2.645 233 G HA2 0.418 4.379 3.960 0.001 0.000 0.239 233 G HA3 0.418 4.379 3.960 0.001 0.000 0.239 233 G C -0.138 174.733 174.900 -0.050 0.000 1.331 233 G CA 1.150 46.215 45.100 -0.057 0.000 0.890 233 G HN 2.857 nan 8.290 nan 0.000 0.572 234 D N -3.842 116.524 120.400 -0.057 0.000 2.867 234 D HA 0.499 5.139 4.640 0.001 0.000 0.308 234 D C 0.854 177.126 176.300 -0.046 0.000 1.202 234 D CA 0.166 54.144 54.000 -0.036 0.000 1.035 234 D CB -0.069 40.716 40.800 -0.025 0.000 1.427 234 D HN 0.572 nan 8.370 nan 0.000 0.570 235 H N -0.414 118.564 119.070 -0.153 0.000 2.390 235 H HA 0.028 4.585 4.556 0.001 0.000 0.298 235 H C 0.044 175.220 175.328 -0.253 0.000 1.106 235 H CA 1.469 57.387 56.048 -0.216 0.000 1.297 235 H CB 0.222 29.819 29.762 -0.275 0.000 1.375 235 H HN -0.013 nan 8.280 nan 0.000 0.509 236 K N 1.473 121.682 120.400 -0.319 0.000 2.333 236 K HA 0.081 4.402 4.320 0.001 0.000 0.241 236 K C 0.986 177.475 176.600 -0.186 0.000 1.193 236 K CA -0.024 56.040 56.287 -0.371 0.000 1.142 236 K CB -0.163 32.029 32.500 -0.513 0.000 1.731 236 K HN 0.399 nan 8.250 nan 0.000 0.344 237 L N 0.931 122.077 121.223 -0.127 0.000 2.265 237 L HA -0.214 4.127 4.340 0.001 0.000 0.215 237 L C 2.375 179.255 176.870 0.017 0.000 1.117 237 L CA 1.063 55.838 54.840 -0.107 0.000 0.782 237 L CB -0.131 41.747 42.059 -0.301 0.000 0.914 237 L HN 0.445 nan 8.230 nan 0.000 0.441 238 Q N 0.275 120.145 119.800 0.116 0.000 2.488 238 Q HA -0.098 4.243 4.340 0.001 0.000 0.211 238 Q C 1.621 177.588 176.000 -0.055 0.000 0.967 238 Q CA 1.253 57.086 55.803 0.049 0.000 0.926 238 Q CB 0.036 28.740 28.738 -0.056 0.000 0.992 238 Q HN 0.554 nan 8.270 nan 0.000 0.506 239 L N 0.432 121.610 121.223 -0.076 0.000 2.445 239 L HA 0.068 4.409 4.340 0.001 0.000 0.207 239 L C 2.246 179.099 176.870 -0.028 0.000 1.053 239 L CA 1.201 56.009 54.840 -0.053 0.000 0.841 239 L CB -0.174 41.879 42.059 -0.010 0.000 1.074 239 L HN 0.196 nan 8.230 nan 0.000 0.479 240 T N -3.616 110.917 114.554 -0.035 0.000 3.054 240 T HA 0.069 4.420 4.350 0.001 0.000 0.259 240 T C 1.140 175.820 174.700 -0.033 0.000 1.092 240 T CA 0.423 62.507 62.100 -0.027 0.000 1.121 240 T CB 0.177 69.025 68.868 -0.033 0.000 0.912 240 T HN -0.067 nan 8.240 nan 0.000 0.489 241 K N 1.215 121.591 120.400 -0.041 0.000 3.165 241 K HA 0.302 4.623 4.320 0.001 0.000 0.206 241 K C 0.809 177.389 176.600 -0.033 0.000 1.123 241 K CA -0.069 56.192 56.287 -0.043 0.000 0.978 241 K CB 0.519 32.980 32.500 -0.065 0.000 0.749 241 K HN 0.229 nan 8.250 nan 0.000 0.454 242 T N 0.499 115.038 114.554 -0.026 0.000 2.699 242 T HA -0.150 4.201 4.350 0.001 0.000 0.268 242 T C 1.817 176.501 174.700 -0.027 0.000 1.036 242 T CA 1.124 63.212 62.100 -0.020 0.000 1.147 242 T CB 0.227 69.076 68.868 -0.032 0.000 0.862 242 T HN 0.157 nan 8.240 nan 0.000 0.446 243 K N 0.835 121.219 120.400 -0.027 0.000 2.057 243 K HA -0.106 4.215 4.320 0.001 0.000 0.206 243 K C 2.240 178.819 176.600 -0.035 0.000 1.050 243 K CA 1.389 57.660 56.287 -0.027 0.000 0.935 243 K CB -0.154 32.335 32.500 -0.019 0.000 0.715 243 K HN 0.304 nan 8.250 nan 0.000 0.439 244 E N 0.681 120.857 120.200 -0.040 0.000 2.106 244 E HA -0.101 4.250 4.350 0.001 0.000 0.192 244 E C 1.924 178.478 176.600 -0.077 0.000 0.984 244 E CA 0.732 57.101 56.400 -0.052 0.000 0.806 244 E CB -0.073 29.596 29.700 -0.052 0.000 0.750 244 E HN 0.206 nan 8.360 nan 0.000 0.458 245 I N 0.693 121.222 120.570 -0.069 0.000 2.252 245 I HA -0.184 3.987 4.170 0.001 0.000 0.245 245 I C 2.200 178.245 176.117 -0.121 0.000 1.102 245 I CA 1.286 62.541 61.300 -0.075 0.000 1.385 245 I CB -1.394 36.619 38.000 0.022 0.000 1.064 245 I HN 0.059 nan 8.210 nan 0.000 0.414 246 A N 0.456 123.213 122.820 -0.106 0.000 1.972 246 A HA -0.196 4.125 4.320 0.001 0.000 0.219 246 A C 2.227 179.755 177.584 -0.093 0.000 1.169 246 A CA 1.406 53.365 52.037 -0.130 0.000 0.635 246 A CB -0.556 18.400 19.000 -0.074 0.000 0.810 246 A HN 0.478 nan 8.150 nan 0.000 0.446 247 E N -0.338 119.822 120.200 -0.068 0.000 2.077 247 E HA -0.140 4.211 4.350 0.001 0.000 0.193 247 E C 1.830 178.374 176.600 -0.092 0.000 0.989 247 E CA 1.185 57.557 56.400 -0.046 0.000 0.800 247 E CB -0.262 29.419 29.700 -0.033 0.000 0.746 247 E HN 0.703 nan 8.360 nan 0.000 0.452 248 I N 0.912 121.367 120.570 -0.192 0.000 2.252 248 I HA -0.266 3.904 4.170 0.001 0.000 0.245 248 I C 2.241 178.205 176.117 -0.256 0.000 1.102 248 I CA 0.980 62.045 61.300 -0.391 0.000 1.385 248 I CB -0.114 37.555 38.000 -0.552 0.000 1.064 248 I HN 0.117 nan 8.210 nan 0.000 0.414 249 L N -0.023 121.079 121.223 -0.201 0.000 2.141 249 L HA -0.205 4.135 4.340 0.001 0.000 0.209 249 L C 2.587 179.471 176.870 0.024 0.000 1.094 249 L CA 0.860 55.602 54.840 -0.164 0.000 0.763 249 L CB -0.520 41.204 42.059 -0.558 0.000 0.908 249 L HN 0.284 nan 8.230 nan 0.000 0.437 250 Q N 0.863 120.680 119.800 0.029 0.000 2.084 250 Q HA -0.230 4.110 4.340 0.001 0.000 0.202 250 Q C 1.965 178.059 176.000 0.157 0.000 0.978 250 Q CA 1.760 57.672 55.803 0.183 0.000 0.844 250 Q CB -0.066 28.779 28.738 0.178 0.000 0.898 250 Q HN 0.416 nan 8.270 nan 0.000 0.426 251 E N -0.995 119.262 120.200 0.095 0.000 2.110 251 E HA -0.150 4.201 4.350 0.001 0.000 0.193 251 E C 1.926 178.619 176.600 0.156 0.000 0.988 251 E CA 1.374 57.842 56.400 0.114 0.000 0.804 251 E CB 0.045 29.827 29.700 0.137 0.000 0.745 251 E HN 0.228 nan 8.360 nan 0.000 0.458 252 V N 1.170 121.204 119.914 0.200 0.000 2.343 252 V HA -0.260 3.860 4.120 0.001 0.000 0.247 252 V C 2.312 178.567 176.094 0.267 0.000 1.051 252 V CA 1.787 64.282 62.300 0.326 0.000 1.036 252 V CB -0.653 31.364 31.823 0.323 0.000 0.654 252 V HN 0.311 nan 8.190 nan 0.000 0.451 253 A N -0.305 122.650 122.820 0.224 0.000 1.972 253 A HA -0.229 4.092 4.320 0.001 0.000 0.219 253 A C 1.901 179.547 177.584 0.102 0.000 1.169 253 A CA 1.925 54.044 52.037 0.137 0.000 0.635 253 A CB -0.472 18.648 19.000 0.200 0.000 0.810 253 A HN 0.545 nan 8.150 nan 0.000 0.446 254 D N -1.271 119.187 120.400 0.097 0.000 2.323 254 D HA 0.002 4.643 4.640 0.001 0.000 0.209 254 D C 1.502 177.780 176.300 -0.037 0.000 0.973 254 D CA 1.402 55.421 54.000 0.032 0.000 0.874 254 D CB 0.037 40.860 40.800 0.039 0.000 0.930 254 D HN 0.422 nan 8.370 nan 0.000 0.521 255 T N -1.008 113.493 114.554 -0.088 0.000 3.042 255 T HA 0.050 4.400 4.350 0.001 0.000 0.245 255 T C 0.024 174.440 174.700 -0.474 0.000 1.029 255 T CA 0.315 62.208 62.100 -0.345 0.000 1.120 255 T CB 0.392 68.931 68.868 -0.548 0.000 0.917 255 T HN 0.003 nan 8.240 nan 0.000 0.467 256 Y N 3.011 123.332 120.300 0.035 0.000 2.326 256 Y HA 0.565 5.115 4.550 0.001 0.000 0.329 256 Y C 0.004 175.901 175.900 -0.006 0.000 0.973 256 Y CA -1.900 56.211 58.100 0.018 0.000 1.162 256 Y CB 0.928 39.405 38.460 0.029 0.000 1.147 256 Y HN 0.199 nan 8.280 nan 0.000 0.456 257 N N 0.000 118.771 118.700 0.119 0.000 1.763 257 N HA 0.000 4.741 4.740 0.001 0.000 0.220 257 N CA 0.000 53.085 53.050 0.059 0.000 0.885 257 N CB 0.000 38.502 38.487 0.025 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667