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 1jzo_1_A DATA FIRST_RESID 1 DATA SEQUENCE DDAAIQQTLA KMGIKSSDIQ PAPVAGMKTV LTNSGVLYIT DDGKHIIQGP DATA SEQUENCE MYDVSGTAPV NVTNKMLLKQ LNALEKEMIV YKAPQEKHVI TVFTDITCGY DATA SEQUENCE SHKLHEQMAD YNALGITVRY LAFPRQGLDS DAEKEMKAIW cAKDKNKAFD DATA SEQUENCE DVMAGKSVAP AScDVDIADH YALGVQLGVS GTPAVVLSNG TLVPGYQPPK DATA SEQUENCE EMKEFLDEHQ KMTSG 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.009 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.806 40.800 0.009 0.000 0.688 2 D N -0.020 120.384 120.400 0.007 0.000 2.144 2 D HA -0.022 4.622 4.640 0.006 0.000 0.199 2 D C 1.931 178.232 176.300 0.002 0.000 0.984 2 D CA 2.259 56.262 54.000 0.004 0.000 0.834 2 D CB -0.444 40.358 40.800 0.002 0.000 0.955 2 D HN 0.517 nan 8.370 nan 0.000 0.465 3 A N 0.941 123.762 122.820 0.002 0.000 1.902 3 A HA -0.047 4.277 4.320 0.006 0.000 0.217 3 A C 2.312 179.896 177.584 0.000 0.000 1.181 3 A CA 2.145 54.183 52.037 0.001 0.000 0.623 3 A CB -0.664 18.337 19.000 0.001 0.000 0.818 3 A HN 0.238 nan 8.150 nan 0.000 0.443 4 A N -0.044 122.777 122.820 0.002 0.000 1.877 4 A HA -0.067 4.257 4.320 0.006 0.000 0.216 4 A C 2.123 179.707 177.584 -0.000 0.000 1.186 4 A CA 1.502 53.539 52.037 0.001 0.000 0.620 4 A CB -0.602 18.402 19.000 0.006 0.000 0.822 4 A HN 0.486 nan 8.150 nan 0.000 0.443 5 I N -0.519 120.052 120.570 0.002 0.000 2.226 5 I HA -0.269 3.904 4.170 0.006 0.000 0.245 5 I C 2.679 178.793 176.117 -0.005 0.000 1.100 5 I CA 1.159 62.459 61.300 0.000 0.000 1.374 5 I CB -0.300 37.701 38.000 0.002 0.000 1.057 5 I HN 0.324 nan 8.210 nan 0.000 0.413 6 Q N 0.448 120.245 119.800 -0.005 0.000 2.119 6 Q HA -0.213 4.131 4.340 0.006 0.000 0.201 6 Q C 2.152 178.148 176.000 -0.007 0.000 0.972 6 Q CA 1.483 57.282 55.803 -0.007 0.000 0.847 6 Q CB -0.319 28.416 28.738 -0.005 0.000 0.903 6 Q HN 0.622 nan 8.270 nan 0.000 0.433 7 Q N -0.536 119.260 119.800 -0.007 0.000 2.119 7 Q HA -0.087 4.257 4.340 0.006 0.000 0.201 7 Q C 2.013 178.006 176.000 -0.011 0.000 0.972 7 Q CA 1.537 57.336 55.803 -0.008 0.000 0.847 7 Q CB -0.021 28.713 28.738 -0.007 0.000 0.903 7 Q HN 0.324 nan 8.270 nan 0.000 0.433 8 T N 1.402 115.949 114.554 -0.012 0.000 2.737 8 T HA -0.075 4.279 4.350 0.006 0.000 0.265 8 T C 1.875 176.567 174.700 -0.014 0.000 1.038 8 T CA 0.820 62.911 62.100 -0.016 0.000 1.144 8 T CB -0.152 68.705 68.868 -0.018 0.000 0.866 8 T HN 0.163 nan 8.240 nan 0.000 0.434 9 L N 0.739 121.954 121.223 -0.012 0.000 2.046 9 L HA -0.066 4.278 4.340 0.006 0.000 0.208 9 L C 3.029 179.892 176.870 -0.011 0.000 1.077 9 L CA 1.184 56.017 54.840 -0.012 0.000 0.747 9 L CB -0.651 41.400 42.059 -0.014 0.000 0.896 9 L HN 0.236 nan 8.230 nan 0.000 0.432 10 A N 0.101 122.915 122.820 -0.010 0.000 1.933 10 A HA -0.211 4.113 4.320 0.006 0.000 0.218 10 A C 2.308 179.887 177.584 -0.009 0.000 1.175 10 A CA 1.573 53.605 52.037 -0.008 0.000 0.628 10 A CB -0.318 18.678 19.000 -0.007 0.000 0.814 10 A HN 0.306 nan 8.150 nan 0.000 0.444 11 K N -0.795 119.599 120.400 -0.010 0.000 2.097 11 K HA -0.045 4.279 4.320 0.006 0.000 0.206 11 K C 1.542 178.137 176.600 -0.010 0.000 1.049 11 K CA 1.700 57.980 56.287 -0.010 0.000 0.933 11 K CB -0.233 32.259 32.500 -0.013 0.000 0.717 11 K HN 0.527 nan 8.250 nan 0.000 0.442 12 M N -0.243 119.351 119.600 -0.010 0.000 2.563 12 M HA 0.127 4.611 4.480 0.006 0.000 0.231 12 M C 0.615 176.910 176.300 -0.007 0.000 1.136 12 M CA 0.371 55.666 55.300 -0.009 0.000 1.026 12 M CB 0.614 33.209 32.600 -0.009 0.000 1.597 12 M HN 0.341 nan 8.290 nan 0.000 0.495 13 G N 2.158 110.954 108.800 -0.007 0.000 2.225 13 G HA2 -0.250 3.713 3.960 0.006 0.000 0.267 13 G HA3 -0.250 3.713 3.960 0.006 0.000 0.267 13 G C -0.050 174.846 174.900 -0.007 0.000 1.024 13 G CA 0.014 45.110 45.100 -0.006 0.000 0.784 13 G HN 0.522 nan 8.290 nan 0.000 0.507 14 I N 0.146 120.710 120.570 -0.008 0.000 2.392 14 I HA 0.374 4.547 4.170 0.006 0.000 0.295 14 I C 0.616 176.726 176.117 -0.011 0.000 0.985 14 I CA -0.893 60.401 61.300 -0.010 0.000 1.221 14 I CB 1.605 39.597 38.000 -0.013 0.000 1.366 14 I HN 0.219 nan 8.210 nan 0.000 0.467 15 K N 4.012 124.406 120.400 -0.011 0.000 2.281 15 K HA 0.397 4.720 4.320 0.006 0.000 0.272 15 K C -0.323 176.268 176.600 -0.014 0.000 1.048 15 K CA -0.445 55.836 56.287 -0.010 0.000 0.898 15 K CB 1.594 34.090 32.500 -0.007 0.000 1.128 15 K HN 0.463 nan 8.250 nan 0.000 0.460 16 S N 1.927 117.618 115.700 -0.015 0.000 2.533 16 S HA -0.042 4.432 4.470 0.006 0.000 0.282 16 S C 0.895 175.485 174.600 -0.017 0.000 1.304 16 S CA -0.305 57.884 58.200 -0.019 0.000 1.063 16 S CB 0.942 64.131 63.200 -0.018 0.000 0.881 16 S HN 0.747 nan 8.310 nan 0.000 0.493 17 S N 2.611 118.298 115.700 -0.021 0.000 2.486 17 S HA 0.194 4.667 4.470 0.006 0.000 0.220 17 S C -0.231 174.359 174.600 -0.016 0.000 1.011 17 S CA 0.469 58.659 58.200 -0.016 0.000 0.921 17 S CB -0.247 62.943 63.200 -0.016 0.000 0.785 17 S HN 0.928 nan 8.310 nan 0.000 0.517 18 D N -0.964 119.423 120.400 -0.022 0.000 2.855 18 D HA 0.146 4.790 4.640 0.006 0.000 0.247 18 D C -1.644 174.639 176.300 -0.028 0.000 1.066 18 D CA -0.303 53.685 54.000 -0.020 0.000 0.758 18 D CB 0.130 40.921 40.800 -0.016 0.000 2.338 18 D HN 0.132 nan 8.370 nan 0.000 0.460 19 I N 3.331 123.888 120.570 -0.021 0.000 2.307 19 I HA 0.317 4.491 4.170 0.006 0.000 0.289 19 I C 0.046 176.154 176.117 -0.015 0.000 1.021 19 I CA -0.642 60.644 61.300 -0.022 0.000 1.224 19 I CB 1.193 39.185 38.000 -0.014 0.000 1.376 19 I HN 0.234 nan 8.210 nan 0.000 0.470 20 Q N 6.989 126.777 119.800 -0.021 0.000 2.241 20 Q HA 0.559 4.902 4.340 0.006 0.000 0.262 20 Q C -2.427 173.577 176.000 0.008 0.000 1.014 20 Q CA -2.031 53.768 55.803 -0.007 0.000 0.885 20 Q CB 1.771 30.503 28.738 -0.011 0.000 1.311 20 Q HN 0.250 nan 8.270 nan 0.000 0.461 21 P HA 0.217 nan 4.420 nan 0.000 0.272 21 P C -1.383 175.953 177.300 0.060 0.000 1.230 21 P CA -0.007 63.113 63.100 0.034 0.000 0.788 21 P CB 0.662 32.379 31.700 0.028 0.000 0.949 22 A N 2.571 125.439 122.820 0.079 0.000 2.380 22 A HA 0.590 4.914 4.320 0.006 0.000 0.315 22 A C -1.948 175.678 177.584 0.070 0.000 1.101 22 A CA -1.379 50.731 52.037 0.123 0.000 0.771 22 A CB 0.625 19.744 19.000 0.199 0.000 1.287 22 A HN 0.423 nan 8.150 nan 0.000 0.436 23 P HA 0.059 nan 4.420 nan 0.000 0.242 23 P C -0.286 177.018 177.300 0.006 0.000 1.197 23 P CA 0.604 63.717 63.100 0.022 0.000 0.765 23 P CB -0.040 31.668 31.700 0.012 0.000 0.936 24 V N 0.841 120.760 119.914 0.008 0.000 2.417 24 V HA 0.520 4.644 4.120 0.006 0.000 0.291 24 V C 0.541 176.643 176.094 0.014 0.000 1.024 24 V CA -1.339 60.959 62.300 -0.004 0.000 0.861 24 V CB 1.388 33.193 31.823 -0.031 0.000 0.985 24 V HN 0.079 nan 8.190 nan 0.000 0.436 25 A N 3.569 126.394 122.820 0.009 0.000 2.488 25 A HA 0.565 4.889 4.320 0.006 0.000 0.249 25 A C 1.411 179.005 177.584 0.016 0.000 1.083 25 A CA 0.749 52.794 52.037 0.013 0.000 0.768 25 A CB -0.208 18.797 19.000 0.008 0.000 1.017 25 A HN 2.160 nan 8.150 nan 0.000 0.496 26 G N 0.803 109.617 108.800 0.024 0.000 2.195 26 G HA2 -0.148 3.816 3.960 0.006 0.000 0.224 26 G HA3 -0.148 3.816 3.960 0.006 0.000 0.224 26 G C 0.046 174.972 174.900 0.044 0.000 0.990 26 G CA 0.557 45.675 45.100 0.029 0.000 0.639 26 G HN 1.854 nan 8.290 nan 0.000 0.514 27 M N -1.967 117.665 119.600 0.055 0.000 2.664 27 M HA 0.919 5.403 4.480 0.006 0.000 0.279 27 M C -1.271 175.084 176.300 0.092 0.000 1.275 27 M CA -1.214 54.135 55.300 0.082 0.000 0.829 27 M CB 1.885 34.550 32.600 0.110 0.000 1.727 27 M HN -0.156 nan 8.290 nan 0.000 0.459 28 K N 0.767 121.225 120.400 0.097 0.000 2.395 28 K HA 0.622 4.946 4.320 0.006 0.000 0.247 28 K C -1.182 175.449 176.600 0.052 0.000 0.973 28 K CA -0.704 55.625 56.287 0.070 0.000 0.828 28 K CB 2.412 34.928 32.500 0.028 0.000 1.272 28 K HN 0.836 nan 8.250 nan 0.000 0.439 29 T N 1.146 115.694 114.554 -0.010 0.000 2.744 29 T HA 0.393 4.747 4.350 0.006 0.000 0.291 29 T C -0.369 174.222 174.700 -0.181 0.000 0.957 29 T CA -0.537 61.446 62.100 -0.196 0.000 1.002 29 T CB 0.664 69.472 68.868 -0.100 0.000 0.919 29 T HN 0.155 nan 8.240 nan 0.000 0.468 30 V N 4.952 124.713 119.914 -0.254 0.000 2.443 30 V HA 0.416 4.539 4.120 0.006 0.000 0.293 30 V C -0.430 175.571 176.094 -0.155 0.000 1.021 30 V CA -1.014 61.194 62.300 -0.153 0.000 0.848 30 V CB 1.483 33.242 31.823 -0.106 0.000 0.998 30 V HN 0.681 nan 8.190 nan 0.000 0.424 31 L N 6.097 127.256 121.223 -0.107 0.000 2.276 31 L HA 0.835 5.179 4.340 0.006 0.000 0.286 31 L C 0.405 177.240 176.870 -0.058 0.000 1.061 31 L CA 0.919 55.708 54.840 -0.085 0.000 0.807 31 L CB 1.314 43.337 42.059 -0.060 0.000 1.177 31 L HN 0.966 nan 8.230 nan 0.000 0.429 32 T N 0.537 115.059 114.554 -0.053 0.000 2.804 32 T HA 0.342 4.695 4.350 0.006 0.000 0.290 32 T C 0.902 175.587 174.700 -0.025 0.000 1.099 32 T CA -0.242 61.836 62.100 -0.035 0.000 1.011 32 T CB 0.850 69.696 68.868 -0.036 0.000 1.291 32 T HN 0.616 nan 8.240 nan 0.000 0.523 33 N N 0.867 119.558 118.700 -0.016 0.000 2.272 33 N HA -0.115 4.628 4.740 0.006 0.000 0.185 33 N C 1.369 176.873 175.510 -0.010 0.000 1.014 33 N CA 1.285 54.329 53.050 -0.009 0.000 0.870 33 N CB -0.677 37.807 38.487 -0.006 0.000 0.975 33 N HN 0.467 nan 8.380 nan 0.000 0.433 34 S N -0.487 115.204 115.700 -0.015 0.000 2.593 34 S HA 0.382 4.856 4.470 0.006 0.000 0.217 34 S C 1.089 175.675 174.600 -0.023 0.000 0.966 34 S CA 0.234 58.425 58.200 -0.015 0.000 0.914 34 S CB -0.054 63.138 63.200 -0.014 0.000 0.776 34 S HN 0.919 nan 8.310 nan 0.000 0.523 35 G N 0.734 109.515 108.800 -0.030 0.000 2.447 35 G HA2 -0.140 3.824 3.960 0.006 0.000 0.220 35 G HA3 -0.140 3.824 3.960 0.006 0.000 0.220 35 G C -0.774 174.086 174.900 -0.067 0.000 1.261 35 G CA -0.750 44.325 45.100 -0.042 0.000 1.000 35 G HN 0.214 nan 8.290 nan 0.000 0.515 36 V N 1.104 120.965 119.914 -0.088 0.000 2.530 36 V HA 0.632 4.755 4.120 0.006 0.000 0.282 36 V C 0.802 176.779 176.094 -0.196 0.000 1.048 36 V CA 0.086 62.290 62.300 -0.161 0.000 0.997 36 V CB 0.767 32.484 31.823 -0.177 0.000 0.987 36 V HN 0.674 nan 8.190 nan 0.000 0.477 37 L N 4.514 125.567 121.223 -0.284 0.000 2.393 37 L HA 0.583 4.926 4.340 0.006 0.000 0.260 37 L C -1.432 175.176 176.870 -0.438 0.000 1.002 37 L CA -0.815 53.885 54.840 -0.234 0.000 0.818 37 L CB 2.473 44.475 42.059 -0.094 0.000 1.369 37 L HN 0.471 nan 8.230 nan 0.000 0.412 38 Y N 2.241 122.543 120.300 0.003 0.000 2.341 38 Y HA 0.638 5.192 4.550 0.007 0.000 0.337 38 Y C -0.133 175.779 175.900 0.020 0.000 1.014 38 Y CA -0.388 57.716 58.100 0.008 0.000 1.111 38 Y CB 1.957 40.421 38.460 0.006 0.000 1.194 38 Y HN 0.321 nan 8.280 nan 0.000 0.462 39 I N 3.001 123.643 120.570 0.119 0.000 2.619 39 I HA 0.343 4.516 4.170 0.006 0.000 0.292 39 I C -0.311 175.864 176.117 0.097 0.000 1.100 39 I CA -0.685 60.670 61.300 0.093 0.000 1.043 39 I CB 1.753 39.776 38.000 0.039 0.000 1.239 39 I HN 0.745 nan 8.210 nan 0.000 0.420 40 T N 1.757 116.376 114.554 0.109 0.000 2.903 40 T HA 0.076 4.430 4.350 0.006 0.000 0.314 40 T C 0.771 175.512 174.700 0.069 0.000 1.078 40 T CA -0.392 61.767 62.100 0.098 0.000 1.114 40 T CB 0.651 69.600 68.868 0.135 0.000 0.987 40 T HN 0.549 nan 8.240 nan 0.000 0.548 41 D N 1.328 121.762 120.400 0.057 0.000 2.221 41 D HA -0.110 4.534 4.640 0.006 0.000 0.204 41 D C 1.509 177.830 176.300 0.036 0.000 0.982 41 D CA 1.535 55.559 54.000 0.041 0.000 0.857 41 D CB -0.252 40.568 40.800 0.034 0.000 0.934 41 D HN 0.881 nan 8.370 nan 0.000 0.475 42 D N -0.942 119.485 120.400 0.046 0.000 2.340 42 D HA 0.103 4.747 4.640 0.006 0.000 0.220 42 D C 1.572 177.887 176.300 0.025 0.000 1.039 42 D CA 0.726 54.748 54.000 0.036 0.000 0.866 42 D CB -0.319 40.509 40.800 0.047 0.000 0.913 42 D HN 0.159 nan 8.370 nan 0.000 0.523 43 G N 0.623 109.441 108.800 0.029 0.000 2.175 43 G HA2 -0.428 3.535 3.960 0.006 0.000 0.265 43 G HA3 -0.428 3.535 3.960 0.006 0.000 0.265 43 G C 1.048 175.935 174.900 -0.020 0.000 0.979 43 G CA 0.705 45.811 45.100 0.010 0.000 0.663 43 G HN 0.471 nan 8.290 nan 0.000 0.533 44 K N -0.736 119.650 120.400 -0.024 0.000 2.305 44 K HA 0.140 4.464 4.320 0.006 0.000 0.199 44 K C 0.512 176.853 176.600 -0.432 0.000 1.047 44 K CA 0.761 56.939 56.287 -0.182 0.000 0.976 44 K CB 0.172 32.586 32.500 -0.142 0.000 0.765 44 K HN 0.681 nan 8.250 nan 0.000 0.474 45 H N -0.967 118.115 119.070 0.020 0.000 2.717 45 H HA 0.432 4.991 4.556 0.006 0.000 0.366 45 H C -1.063 174.286 175.328 0.035 0.000 1.132 45 H CA -0.596 55.467 56.048 0.025 0.000 1.180 45 H CB 1.917 31.694 29.762 0.026 0.000 1.678 45 H HN -0.128 nan 8.280 nan 0.000 0.537 46 I N 3.742 124.397 120.570 0.142 0.000 2.509 46 I HA 0.401 4.575 4.170 0.006 0.000 0.293 46 I C -0.729 175.461 176.117 0.121 0.000 1.020 46 I CA -0.623 60.742 61.300 0.107 0.000 1.088 46 I CB 1.851 39.884 38.000 0.056 0.000 1.267 46 I HN 0.382 nan 8.210 nan 0.000 0.430 47 I N 5.136 125.792 120.570 0.143 0.000 2.466 47 I HA 0.307 4.481 4.170 0.006 0.000 0.289 47 I C -0.413 175.809 176.117 0.175 0.000 1.026 47 I CA -0.720 60.664 61.300 0.140 0.000 1.078 47 I CB 1.785 39.861 38.000 0.127 0.000 1.249 47 I HN 0.483 nan 8.210 nan 0.000 0.429 48 Q N 3.487 123.361 119.800 0.124 0.000 2.332 48 Q HA 0.313 4.656 4.340 0.006 0.000 0.263 48 Q C 0.616 176.716 176.000 0.166 0.000 0.979 48 Q CA -0.228 55.645 55.803 0.118 0.000 0.885 48 Q CB 1.616 30.397 28.738 0.071 0.000 1.218 48 Q HN 0.865 nan 8.270 nan 0.000 0.405 49 G N 2.807 111.731 108.800 0.207 0.000 2.525 49 G HA2 0.282 4.246 3.960 0.006 0.000 0.276 49 G HA3 0.282 4.246 3.960 0.006 0.000 0.276 49 G C -2.047 172.914 174.900 0.103 0.000 1.388 49 G CA -0.648 44.590 45.100 0.230 0.000 1.050 49 G HN 0.478 nan 8.290 nan 0.000 0.520 50 P HA 0.290 nan 4.420 nan 0.000 0.278 50 P C -0.754 176.432 177.300 -0.190 0.000 1.258 50 P CA -0.463 62.590 63.100 -0.078 0.000 0.811 50 P CB 1.350 32.871 31.700 -0.298 0.000 1.063 51 M N 1.603 121.022 119.600 -0.301 0.000 2.336 51 M HA 0.395 4.878 4.480 0.006 0.000 0.342 51 M C -1.654 174.416 176.300 -0.383 0.000 1.128 51 M CA -0.679 54.403 55.300 -0.362 0.000 1.016 51 M CB 0.942 33.149 32.600 -0.654 0.000 1.665 51 M HN 0.253 nan 8.290 nan 0.000 0.445 52 Y N 1.615 121.866 120.300 -0.083 0.000 2.409 52 Y HA 0.356 4.911 4.550 0.008 0.000 0.343 52 Y C -0.340 175.534 175.900 -0.044 0.000 0.973 52 Y CA -0.910 57.165 58.100 -0.040 0.000 1.064 52 Y CB 1.274 39.719 38.460 -0.025 0.000 1.207 52 Y HN 0.548 nan 8.280 nan 0.000 0.452 53 D N 2.642 123.114 120.400 0.121 0.000 2.347 53 D HA 0.230 4.873 4.640 0.006 0.000 0.235 53 D C 0.015 176.360 176.300 0.074 0.000 1.149 53 D CA -0.073 53.965 54.000 0.064 0.000 0.850 53 D CB 1.469 42.293 40.800 0.040 0.000 1.061 53 D HN 0.463 nan 8.370 nan 0.000 0.487 54 V N 1.937 121.880 119.914 0.048 0.000 3.006 54 V HA 0.164 4.288 4.120 0.006 0.000 0.357 54 V C 1.350 177.450 176.094 0.010 0.000 1.377 54 V CA 0.305 62.621 62.300 0.027 0.000 1.198 54 V CB -0.374 31.454 31.823 0.008 0.000 1.216 54 V HN 0.455 nan 8.190 nan 0.000 0.520 55 S N 0.028 115.735 115.700 0.011 0.000 2.470 55 S HA 0.295 4.769 4.470 0.006 0.000 0.225 55 S C 1.237 175.838 174.600 0.002 0.000 1.006 55 S CA 0.612 58.814 58.200 0.004 0.000 0.934 55 S CB -0.039 63.163 63.200 0.003 0.000 0.778 55 S HN 0.892 nan 8.310 nan 0.000 0.517 56 G N 0.778 109.581 108.800 0.005 0.000 2.531 56 G HA2 0.407 4.371 3.960 0.006 0.000 0.253 56 G HA3 0.407 4.371 3.960 0.006 0.000 0.253 56 G C 0.670 175.568 174.900 -0.004 0.000 1.439 56 G CA 0.247 45.347 45.100 -0.000 0.000 1.056 56 G HN 0.232 nan 8.290 nan 0.000 0.555 57 T N 0.348 114.897 114.554 -0.009 0.000 2.851 57 T HA 0.324 4.678 4.350 0.006 0.000 0.262 57 T C 0.991 175.686 174.700 -0.008 0.000 1.043 57 T CA 1.311 63.403 62.100 -0.013 0.000 1.140 57 T CB -0.099 68.756 68.868 -0.021 0.000 0.872 57 T HN 0.725 nan 8.240 nan 0.000 0.446 58 A N 2.140 124.959 122.820 -0.003 0.000 2.380 58 A HA 0.681 5.005 4.320 0.006 0.000 0.315 58 A C -2.650 174.953 177.584 0.032 0.000 1.101 58 A CA -1.909 50.136 52.037 0.012 0.000 0.771 58 A CB 0.885 19.893 19.000 0.014 0.000 1.287 58 A HN 0.088 nan 8.150 nan 0.000 0.436 59 P HA 0.322 nan 4.420 nan 0.000 0.276 59 P C -0.849 176.537 177.300 0.144 0.000 1.235 59 P CA 0.092 63.237 63.100 0.076 0.000 0.772 59 P CB 1.027 32.737 31.700 0.016 0.000 0.871 60 V N 4.217 124.226 119.914 0.158 0.000 2.417 60 V HA 0.209 4.332 4.120 0.006 0.000 0.291 60 V C 0.685 176.871 176.094 0.154 0.000 1.024 60 V CA -0.723 61.663 62.300 0.143 0.000 0.861 60 V CB 1.345 33.218 31.823 0.083 0.000 0.985 60 V HN 0.581 nan 8.190 nan 0.000 0.436 61 N N 3.686 122.445 118.700 0.098 0.000 2.415 61 N HA 0.053 4.797 4.740 0.006 0.000 0.250 61 N C 0.983 176.436 175.510 -0.095 0.000 1.127 61 N CA 0.034 53.009 53.050 -0.125 0.000 0.945 61 N CB 1.687 40.104 38.487 -0.117 0.000 1.196 61 N HN 0.625 nan 8.380 nan 0.000 0.499 62 V N 1.993 121.842 119.914 -0.109 0.000 2.626 62 V HA -0.109 4.015 4.120 0.006 0.000 0.252 62 V C 1.751 177.848 176.094 0.005 0.000 1.067 62 V CA 1.588 63.871 62.300 -0.027 0.000 1.081 62 V CB -0.974 30.842 31.823 -0.011 0.000 0.686 62 V HN 0.485 nan 8.190 nan 0.000 0.468 63 T N 1.492 116.034 114.554 -0.020 0.000 2.708 63 T HA -0.128 4.225 4.350 0.006 0.000 0.266 63 T C 1.846 176.538 174.700 -0.013 0.000 1.037 63 T CA 2.228 64.347 62.100 0.032 0.000 1.146 63 T CB -0.523 68.356 68.868 0.018 0.000 0.865 63 T HN 0.536 nan 8.240 nan 0.000 0.435 64 N N 0.847 119.521 118.700 -0.043 0.000 2.166 64 N HA -0.027 4.716 4.740 0.006 0.000 0.186 64 N C 1.706 177.220 175.510 0.006 0.000 1.019 64 N CA 0.864 53.903 53.050 -0.019 0.000 0.856 64 N CB -0.214 38.260 38.487 -0.021 0.000 0.993 64 N HN 0.388 nan 8.380 nan 0.000 0.426 65 K N -0.004 120.401 120.400 0.008 0.000 2.097 65 K HA -0.129 4.195 4.320 0.006 0.000 0.206 65 K C 1.894 178.507 176.600 0.021 0.000 1.049 65 K CA 1.105 57.405 56.287 0.022 0.000 0.933 65 K CB -0.063 32.452 32.500 0.024 0.000 0.717 65 K HN 0.069 nan 8.250 nan 0.000 0.442 66 M N 0.852 120.463 119.600 0.018 0.000 2.156 66 M HA -0.047 4.437 4.480 0.006 0.000 0.264 66 M C 1.519 177.824 176.300 0.009 0.000 1.067 66 M CA 1.480 56.789 55.300 0.015 0.000 1.131 66 M CB -0.097 32.511 32.600 0.014 0.000 1.368 66 M HN 0.153 nan 8.290 nan 0.000 0.416 67 L N -0.306 120.921 121.223 0.007 0.000 2.362 67 L HA -0.139 4.205 4.340 0.006 0.000 0.219 67 L C 2.027 178.913 176.870 0.027 0.000 1.134 67 L CA 0.478 55.325 54.840 0.012 0.000 0.807 67 L CB -0.717 41.347 42.059 0.009 0.000 0.927 67 L HN 0.373 nan 8.230 nan 0.000 0.447 68 L N -0.118 121.122 121.223 0.028 0.000 2.353 68 L HA -0.235 4.109 4.340 0.006 0.000 0.220 68 L C 2.606 179.491 176.870 0.025 0.000 1.133 68 L CA 1.069 55.928 54.840 0.032 0.000 0.798 68 L CB -0.447 41.630 42.059 0.031 0.000 0.922 68 L HN 0.304 nan 8.230 nan 0.000 0.445 69 K N -0.313 120.099 120.400 0.020 0.000 2.025 69 K HA -0.175 4.149 4.320 0.006 0.000 0.207 69 K C 2.175 178.786 176.600 0.018 0.000 1.049 69 K CA 1.036 57.332 56.287 0.016 0.000 0.933 69 K CB 0.142 32.649 32.500 0.011 0.000 0.714 69 K HN 0.230 nan 8.250 nan 0.000 0.438 70 Q N 0.756 120.569 119.800 0.022 0.000 2.167 70 Q HA -0.137 4.207 4.340 0.006 0.000 0.202 70 Q C 2.195 178.214 176.000 0.033 0.000 0.970 70 Q CA 0.952 56.771 55.803 0.028 0.000 0.855 70 Q CB -0.178 28.578 28.738 0.031 0.000 0.911 70 Q HN 0.404 nan 8.270 nan 0.000 0.438 71 L N 1.093 122.338 121.223 0.038 0.000 2.005 71 L HA -0.149 4.195 4.340 0.006 0.000 0.207 71 L C 1.668 178.541 176.870 0.005 0.000 1.072 71 L CA 1.263 56.122 54.840 0.032 0.000 0.744 71 L CB -0.221 41.869 42.059 0.052 0.000 0.895 71 L HN 0.125 nan 8.230 nan 0.000 0.433 72 N N 0.528 119.234 118.700 0.010 0.000 2.364 72 N HA -0.120 4.623 4.740 0.006 0.000 0.183 72 N C 1.711 177.224 175.510 0.006 0.000 1.022 72 N CA 1.199 54.251 53.050 0.004 0.000 0.883 72 N CB -0.269 38.223 38.487 0.008 0.000 0.965 72 N HN 0.520 nan 8.380 nan 0.000 0.438 73 A N 0.443 123.270 122.820 0.011 0.000 2.067 73 A HA 0.024 4.347 4.320 0.006 0.000 0.219 73 A C 1.915 179.511 177.584 0.019 0.000 1.158 73 A CA 0.646 52.693 52.037 0.017 0.000 0.661 73 A CB -0.280 18.733 19.000 0.022 0.000 0.801 73 A HN 0.226 nan 8.150 nan 0.000 0.452 74 L N -1.051 120.176 121.223 0.006 0.000 2.628 74 L HA 0.117 4.460 4.340 0.006 0.000 0.229 74 L C 1.810 178.678 176.870 -0.003 0.000 1.137 74 L CA 0.084 54.923 54.840 -0.002 0.000 0.909 74 L CB -0.162 41.855 42.059 -0.070 0.000 1.137 74 L HN 0.452 nan 8.230 nan 0.000 0.470 75 E N 0.852 121.052 120.200 -0.001 0.000 2.147 75 E HA -0.237 4.117 4.350 0.006 0.000 0.199 75 E C 1.645 178.253 176.600 0.013 0.000 1.005 75 E CA 1.259 57.657 56.400 -0.003 0.000 0.810 75 E CB 0.322 30.019 29.700 -0.004 0.000 0.736 75 E HN 0.260 nan 8.360 nan 0.000 0.460 76 K N 0.188 120.606 120.400 0.030 0.000 2.366 76 K HA -0.069 4.254 4.320 0.006 0.000 0.198 76 K C 1.431 178.081 176.600 0.084 0.000 1.044 76 K CA 0.743 57.054 56.287 0.041 0.000 0.973 76 K CB 0.078 32.603 32.500 0.041 0.000 0.767 76 K HN 0.261 nan 8.250 nan 0.000 0.475 77 E N 0.053 120.330 120.200 0.128 0.000 2.479 77 E HA 0.116 4.470 4.350 0.006 0.000 0.193 77 E C 0.157 176.984 176.600 0.377 0.000 1.049 77 E CA -0.152 56.412 56.400 0.273 0.000 0.870 77 E CB 0.202 30.088 29.700 0.309 0.000 0.944 77 E HN 0.209 nan 8.360 nan 0.000 0.492 78 M N 0.902 120.611 119.600 0.182 0.000 2.255 78 M HA 0.253 4.737 4.480 0.006 0.000 0.336 78 M C 0.046 176.369 176.300 0.038 0.000 1.135 78 M CA -0.015 55.390 55.300 0.174 0.000 1.145 78 M CB 1.270 33.888 32.600 0.029 0.000 1.473 78 M HN -0.115 nan 8.290 nan 0.000 0.462 79 I N 2.496 123.050 120.570 -0.027 0.000 2.307 79 I HA 0.262 4.435 4.170 0.006 0.000 0.289 79 I C -0.808 175.158 176.117 -0.252 0.000 1.021 79 I CA -0.707 60.436 61.300 -0.262 0.000 1.224 79 I CB 0.849 38.590 38.000 -0.432 0.000 1.376 79 I HN 0.305 nan 8.210 nan 0.000 0.470 80 V N 7.316 127.022 119.914 -0.345 0.000 2.398 80 V HA 0.259 4.382 4.120 0.006 0.000 0.286 80 V C -0.805 174.998 176.094 -0.485 0.000 1.026 80 V CA -0.595 61.517 62.300 -0.313 0.000 0.868 80 V CB 1.049 32.759 31.823 -0.187 0.000 0.982 80 V HN 0.413 nan 8.190 nan 0.000 0.443 81 Y N 3.419 123.613 120.300 -0.176 0.000 2.587 81 Y HA 0.473 5.028 4.550 0.009 0.000 0.328 81 Y C 0.407 176.248 175.900 -0.098 0.000 0.980 81 Y CA -0.835 57.190 58.100 -0.125 0.000 1.272 81 Y CB 1.248 39.619 38.460 -0.149 0.000 1.094 81 Y HN 0.534 nan 8.280 nan 0.000 0.503 82 K N 2.431 122.833 120.400 0.004 0.000 2.368 82 K HA 0.574 4.898 4.320 0.006 0.000 0.282 82 K C -0.259 176.359 176.600 0.030 0.000 1.035 82 K CA -0.048 56.240 56.287 0.002 0.000 0.973 82 K CB 0.574 33.060 32.500 -0.023 0.000 0.957 82 K HN 0.632 nan 8.250 nan 0.000 0.474 83 A N 6.404 129.241 122.820 0.028 0.000 2.363 83 A HA 0.354 4.677 4.320 0.006 0.000 0.270 83 A C -1.793 175.803 177.584 0.020 0.000 1.121 83 A CA -1.425 50.633 52.037 0.036 0.000 0.800 83 A CB 0.325 19.352 19.000 0.044 0.000 1.052 83 A HN 0.774 nan 8.150 nan 0.000 0.493 84 P HA -0.128 nan 4.420 nan 0.000 0.215 84 P C 0.085 177.387 177.300 0.004 0.000 1.157 84 P CA 1.258 64.364 63.100 0.010 0.000 0.868 84 P CB 0.221 31.928 31.700 0.011 0.000 0.788 85 Q N 0.231 120.035 119.800 0.006 0.000 2.834 85 Q HA 0.131 4.474 4.340 0.006 0.000 0.271 85 Q C -0.342 175.655 176.000 -0.005 0.000 1.196 85 Q CA -0.196 55.605 55.803 -0.003 0.000 1.063 85 Q CB 0.025 28.761 28.738 -0.003 0.000 1.265 85 Q HN 0.391 nan 8.270 nan 0.000 0.526 86 E N 2.169 122.365 120.200 -0.006 0.000 2.463 86 E HA -0.077 4.277 4.350 0.006 0.000 0.248 86 E C 0.036 176.613 176.600 -0.039 0.000 1.106 86 E CA 0.505 56.901 56.400 -0.007 0.000 0.946 86 E CB 0.443 30.139 29.700 -0.006 0.000 0.971 86 E HN 0.245 nan 8.360 nan 0.000 0.478 87 K N 3.225 123.587 120.400 -0.063 0.000 2.399 87 K HA 0.143 4.466 4.320 0.006 0.000 0.196 87 K C -0.030 176.356 176.600 -0.357 0.000 1.103 87 K CA -0.082 56.084 56.287 -0.201 0.000 0.986 87 K CB 0.644 33.008 32.500 -0.226 0.000 0.952 87 K HN 0.477 nan 8.250 nan 0.000 0.541 88 H N -0.264 118.817 119.070 0.019 0.000 2.851 88 H HA 0.370 4.929 4.556 0.005 0.000 0.372 88 H C -1.296 174.038 175.328 0.010 0.000 1.158 88 H CA -0.742 55.319 56.048 0.022 0.000 1.159 88 H CB 2.333 32.117 29.762 0.037 0.000 1.757 88 H HN -0.283 nan 8.280 nan 0.000 0.546 89 V N 4.779 124.780 119.914 0.146 0.000 2.482 89 V HA 0.337 4.460 4.120 0.006 0.000 0.295 89 V C 0.138 176.254 176.094 0.037 0.000 1.026 89 V CA -0.648 61.688 62.300 0.059 0.000 0.856 89 V CB 1.613 33.454 31.823 0.031 0.000 1.001 89 V HN 0.585 nan 8.190 nan 0.000 0.424 90 I N 1.267 121.834 120.570 -0.005 0.000 2.689 90 I HA 0.816 4.989 4.170 0.006 0.000 0.299 90 I C -0.349 175.729 176.117 -0.065 0.000 1.059 90 I CA -0.414 60.870 61.300 -0.027 0.000 1.055 90 I CB 2.705 40.681 38.000 -0.041 0.000 1.243 90 I HN 0.407 nan 8.210 nan 0.000 0.425 91 T N 4.503 119.026 114.554 -0.052 0.000 2.771 91 T HA 0.574 4.928 4.350 0.006 0.000 0.281 91 T C -0.356 174.301 174.700 -0.072 0.000 0.982 91 T CA -0.448 61.596 62.100 -0.092 0.000 0.978 91 T CB 1.707 70.515 68.868 -0.100 0.000 0.930 91 T HN 0.425 nan 8.240 nan 0.000 0.447 92 V N 4.042 123.915 119.914 -0.068 0.000 2.487 92 V HA 0.446 4.570 4.120 0.006 0.000 0.298 92 V C -0.710 175.433 176.094 0.082 0.000 1.028 92 V CA -0.970 61.369 62.300 0.066 0.000 0.860 92 V CB 1.162 33.071 31.823 0.144 0.000 0.991 92 V HN 0.806 nan 8.190 nan 0.000 0.427 93 F N 2.976 123.007 119.950 0.134 0.000 2.444 93 F HA 0.504 5.035 4.527 0.006 0.000 0.360 93 F C 0.810 176.725 175.800 0.192 0.000 1.106 93 F CA 0.446 58.538 58.000 0.154 0.000 1.170 93 F CB 1.408 40.394 39.000 -0.025 0.000 1.113 93 F HN 0.468 nan 8.300 nan 0.000 0.521 94 T N 2.490 117.259 114.554 0.357 0.000 2.924 94 T HA 0.352 4.706 4.350 0.006 0.000 0.291 94 T C -1.703 173.187 174.700 0.315 0.000 1.045 94 T CA -0.643 61.624 62.100 0.279 0.000 1.015 94 T CB 1.383 70.283 68.868 0.054 0.000 1.103 94 T HN 0.531 nan 8.240 nan 0.000 0.496 95 D N 2.294 122.846 120.400 0.255 0.000 2.696 95 D HA 0.241 4.885 4.640 0.006 0.000 0.251 95 D C 1.137 177.508 176.300 0.118 0.000 1.188 95 D CA -0.764 53.360 54.000 0.206 0.000 0.876 95 D CB 1.220 42.150 40.800 0.217 0.000 1.334 95 D HN 0.495 nan 8.370 nan 0.000 0.540 96 I N 1.443 122.041 120.570 0.047 0.000 3.176 96 I HA 0.028 4.202 4.170 0.006 0.000 0.275 96 I C 1.377 177.473 176.117 -0.036 0.000 1.298 96 I CA 1.056 62.304 61.300 -0.086 0.000 1.445 96 I CB -0.745 37.127 38.000 -0.215 0.000 1.075 96 I HN 0.334 nan 8.210 nan 0.000 0.482 97 T N -3.072 111.489 114.554 0.011 0.000 3.105 97 T HA 0.223 4.577 4.350 0.006 0.000 0.253 97 T C 0.545 175.263 174.700 0.030 0.000 1.047 97 T CA -0.150 61.954 62.100 0.007 0.000 0.944 97 T CB -1.143 67.728 68.868 0.005 0.000 1.016 97 T HN 0.430 nan 8.240 nan 0.000 0.544 98 C N 2.015 121.354 119.300 0.065 0.000 2.285 98 C HA 0.783 5.246 4.460 0.006 0.000 0.335 98 C C 2.242 177.278 174.990 0.077 0.000 1.267 98 C CA -0.219 58.856 59.018 0.094 0.000 1.762 98 C CB -0.335 27.497 27.740 0.154 0.000 2.365 98 C HN 0.615 nan 8.230 nan 0.000 0.527 99 G N 3.231 112.037 108.800 0.010 0.000 2.440 99 G HA2 -0.220 3.743 3.960 0.006 0.000 0.218 99 G HA3 -0.220 3.743 3.960 0.006 0.000 0.218 99 G C 1.017 175.859 174.900 -0.096 0.000 1.154 99 G CA 1.136 46.183 45.100 -0.087 0.000 0.767 99 G HN 0.869 nan 8.290 nan 0.000 0.552 100 Y N 1.319 121.608 120.300 -0.018 0.000 2.293 100 Y HA -0.023 4.530 4.550 0.006 0.000 0.291 100 Y C 3.256 179.136 175.900 -0.034 0.000 1.137 100 Y CA 1.242 59.279 58.100 -0.105 0.000 1.202 100 Y CB -0.093 38.342 38.460 -0.043 0.000 0.990 100 Y HN 0.171 nan 8.280 nan 0.000 0.537 101 S N -1.566 114.264 115.700 0.218 0.000 2.402 101 S HA -0.213 4.260 4.470 0.006 0.000 0.229 101 S C 1.763 176.494 174.600 0.219 0.000 1.021 101 S CA 1.294 59.630 58.200 0.226 0.000 0.974 101 S CB -0.380 62.942 63.200 0.203 0.000 0.800 101 S HN 0.638 nan 8.310 nan 0.000 0.484 102 H N 1.403 120.521 119.070 0.080 0.000 2.357 102 H HA 0.091 4.651 4.556 0.006 0.000 0.301 102 H C 2.132 177.509 175.328 0.083 0.000 1.082 102 H CA 1.789 57.884 56.048 0.078 0.000 1.342 102 H CB -0.008 29.752 29.762 -0.003 0.000 1.389 102 H HN 0.204 nan 8.280 nan 0.000 0.511 103 K N 0.134 120.599 120.400 0.109 0.000 2.097 103 K HA -0.127 4.197 4.320 0.006 0.000 0.206 103 K C 2.253 178.902 176.600 0.082 0.000 1.049 103 K CA 1.330 57.613 56.287 -0.007 0.000 0.933 103 K CB -0.201 32.122 32.500 -0.295 0.000 0.717 103 K HN 0.399 nan 8.250 nan 0.000 0.442 104 L N -0.013 121.318 121.223 0.180 0.000 2.027 104 L HA -0.193 4.150 4.340 0.006 0.000 0.206 104 L C 2.368 179.470 176.870 0.386 0.000 1.074 104 L CA 1.800 56.916 54.840 0.460 0.000 0.745 104 L CB -0.401 41.921 42.059 0.439 0.000 0.898 104 L HN 0.341 nan 8.230 nan 0.000 0.433 105 H N 0.010 119.190 119.070 0.183 0.000 2.387 105 H HA -0.252 4.308 4.556 0.005 0.000 0.299 105 H C 2.129 177.464 175.328 0.011 0.000 1.099 105 H CA 2.066 58.185 56.048 0.117 0.000 1.315 105 H CB 0.075 29.935 29.762 0.163 0.000 1.380 105 H HN 0.488 nan 8.280 nan 0.000 0.513 106 E N -0.027 120.128 120.200 -0.075 0.000 2.265 106 E HA -0.185 4.169 4.350 0.006 0.000 0.196 106 E C 1.032 177.591 176.600 -0.068 0.000 0.996 106 E CA 1.095 57.420 56.400 -0.125 0.000 0.832 106 E CB 0.124 29.771 29.700 -0.089 0.000 0.756 106 E HN 0.674 nan 8.360 nan 0.000 0.491 107 Q N -0.536 119.276 119.800 0.020 0.000 2.188 107 Q HA 0.090 4.433 4.340 0.006 0.000 0.212 107 Q C 1.273 177.301 176.000 0.048 0.000 0.846 107 Q CA -0.361 55.441 55.803 -0.002 0.000 0.989 107 Q CB 0.347 29.065 28.738 -0.033 0.000 1.114 107 Q HN 0.219 nan 8.270 nan 0.000 0.488 108 M N 1.432 121.047 119.600 0.025 0.000 2.106 108 M HA -0.203 4.281 4.480 0.006 0.000 0.259 108 M C 1.946 178.266 176.300 0.032 0.000 1.068 108 M CA 2.080 57.396 55.300 0.026 0.000 1.100 108 M CB -0.385 31.976 32.600 -0.398 0.000 1.351 108 M HN 0.304 nan 8.290 nan 0.000 0.404 109 A N -0.477 122.321 122.820 -0.037 0.000 1.978 109 A HA -0.187 4.137 4.320 0.006 0.000 0.220 109 A C 1.905 179.482 177.584 -0.011 0.000 1.170 109 A CA 2.100 54.129 52.037 -0.014 0.000 0.636 109 A CB -0.991 17.994 19.000 -0.026 0.000 0.810 109 A HN 0.613 nan 8.150 nan 0.000 0.448 110 D N -1.491 118.874 120.400 -0.058 0.000 2.149 110 D HA -0.097 4.547 4.640 0.006 0.000 0.201 110 D C 1.649 177.888 176.300 -0.103 0.000 0.972 110 D CA 1.177 55.108 54.000 -0.115 0.000 0.835 110 D CB -0.326 40.346 40.800 -0.213 0.000 0.966 110 D HN 0.583 nan 8.370 nan 0.000 0.476 111 Y N 1.725 122.019 120.300 -0.009 0.000 2.145 111 Y HA -0.114 4.440 4.550 0.007 0.000 0.286 111 Y C 2.170 178.074 175.900 0.006 0.000 1.145 111 Y CA 1.069 59.169 58.100 -0.000 0.000 1.148 111 Y CB -0.746 37.706 38.460 -0.014 0.000 0.981 111 Y HN 0.031 nan 8.280 nan 0.000 0.507 112 N N -0.347 118.449 118.700 0.161 0.000 2.104 112 N HA -0.202 4.542 4.740 0.006 0.000 0.190 112 N C 1.971 177.520 175.510 0.065 0.000 1.024 112 N CA 0.846 53.954 53.050 0.096 0.000 0.853 112 N CB -0.313 38.218 38.487 0.074 0.000 1.008 112 N HN 0.338 nan 8.380 nan 0.000 0.424 113 A N 1.099 123.944 122.820 0.042 0.000 2.019 113 A HA -0.047 4.277 4.320 0.006 0.000 0.219 113 A C 1.857 179.459 177.584 0.029 0.000 1.164 113 A CA 0.954 53.005 52.037 0.023 0.000 0.644 113 A CB -0.435 18.566 19.000 0.002 0.000 0.805 113 A HN 0.215 nan 8.150 nan 0.000 0.449 114 L N -1.187 120.063 121.223 0.045 0.000 2.612 114 L HA 0.211 4.555 4.340 0.006 0.000 0.230 114 L C 1.512 178.435 176.870 0.089 0.000 1.140 114 L CA 0.469 55.345 54.840 0.059 0.000 0.896 114 L CB -0.334 41.764 42.059 0.064 0.000 1.065 114 L HN 0.568 nan 8.230 nan 0.000 0.447 115 G N 1.015 109.862 108.800 0.078 0.000 2.132 115 G HA2 -0.262 3.702 3.960 0.006 0.000 0.234 115 G HA3 -0.262 3.702 3.960 0.006 0.000 0.234 115 G C 0.070 175.035 174.900 0.108 0.000 0.989 115 G CA -0.318 44.823 45.100 0.069 0.000 0.676 115 G HN 0.306 nan 8.290 nan 0.000 0.522 116 I N 1.826 122.482 120.570 0.143 0.000 2.312 116 I HA 0.327 4.501 4.170 0.006 0.000 0.290 116 I C 0.434 176.603 176.117 0.086 0.000 1.008 116 I CA -0.501 60.891 61.300 0.153 0.000 1.226 116 I CB 1.622 39.732 38.000 0.183 0.000 1.371 116 I HN -0.018 nan 8.210 nan 0.000 0.468 117 T N 6.128 120.714 114.554 0.053 0.000 2.780 117 T HA 0.360 4.714 4.350 0.006 0.000 0.294 117 T C -0.050 174.623 174.700 -0.045 0.000 0.949 117 T CA -0.302 61.804 62.100 0.009 0.000 1.074 117 T CB 1.142 70.010 68.868 0.001 0.000 0.910 117 T HN 0.185 nan 8.240 nan 0.000 0.501 118 V N 5.776 125.633 119.914 -0.095 0.000 2.417 118 V HA 0.478 4.601 4.120 0.006 0.000 0.291 118 V C 0.139 176.079 176.094 -0.257 0.000 1.024 118 V CA -0.879 61.285 62.300 -0.226 0.000 0.861 118 V CB 1.412 32.996 31.823 -0.398 0.000 0.985 118 V HN 0.737 nan 8.190 nan 0.000 0.436 119 R N 4.033 124.390 120.500 -0.238 0.000 2.360 119 R HA 0.538 4.881 4.340 0.006 0.000 0.318 119 R C -1.594 174.620 176.300 -0.144 0.000 0.950 119 R CA -0.670 55.322 56.100 -0.181 0.000 0.837 119 R CB 1.565 31.800 30.300 -0.108 0.000 1.165 119 R HN 0.556 nan 8.270 nan 0.000 0.458 120 Y N 2.562 122.834 120.300 -0.047 0.000 2.334 120 Y HA 0.425 4.978 4.550 0.005 0.000 0.328 120 Y C 0.389 176.384 175.900 0.159 0.000 1.130 120 Y CA -0.636 57.469 58.100 0.009 0.000 1.163 120 Y CB 1.109 39.553 38.460 -0.025 0.000 1.207 120 Y HN 0.309 nan 8.280 nan 0.000 0.471 121 L N 2.122 123.462 121.223 0.194 0.000 2.370 121 L HA 0.774 5.118 4.340 0.006 0.000 0.266 121 L C -0.343 176.614 176.870 0.145 0.000 1.002 121 L CA -1.417 53.416 54.840 -0.011 0.000 0.818 121 L CB 1.988 43.668 42.059 -0.632 0.000 1.325 121 L HN 0.700 nan 8.230 nan 0.000 0.418 122 A N 1.951 124.774 122.820 0.005 0.000 2.363 122 A HA 0.526 4.850 4.320 0.006 0.000 0.270 122 A C -1.068 176.690 177.584 0.290 0.000 1.121 122 A CA 0.098 52.053 52.037 -0.136 0.000 0.800 122 A CB 0.125 18.628 19.000 -0.828 0.000 1.052 122 A HN 0.532 nan 8.150 nan 0.000 0.493 123 F N 4.945 125.014 119.950 0.198 0.000 2.959 123 F HA 0.384 4.914 4.527 0.004 0.000 0.379 123 F C -2.467 173.460 175.800 0.211 0.000 1.215 123 F CA -2.097 56.086 58.000 0.304 0.000 1.190 123 F CB 2.272 41.499 39.000 0.378 0.000 1.574 123 F HN 0.374 nan 8.300 nan 0.000 0.575 124 P HA 0.179 nan 4.420 nan 0.000 0.274 124 P C 0.167 177.377 177.300 -0.151 0.000 1.291 124 P CA -0.064 62.958 63.100 -0.129 0.000 0.815 124 P CB 1.018 32.563 31.700 -0.258 0.000 0.897 125 R N 2.267 122.822 120.500 0.092 0.000 2.127 125 R HA -0.133 4.210 4.340 0.006 0.000 0.238 125 R C 1.757 178.090 176.300 0.055 0.000 1.134 125 R CA 1.251 57.459 56.100 0.180 0.000 0.975 125 R CB -0.193 30.236 30.300 0.216 0.000 0.865 125 R HN 0.528 nan 8.270 nan 0.000 0.447 126 Q N 0.129 119.909 119.800 -0.033 0.000 2.415 126 Q HA 0.136 4.480 4.340 0.006 0.000 0.206 126 Q C 0.671 176.576 176.000 -0.159 0.000 0.946 126 Q CA 0.691 56.455 55.803 -0.064 0.000 0.951 126 Q CB 0.850 29.555 28.738 -0.056 0.000 1.026 126 Q HN 0.463 nan 8.270 nan 0.000 0.510 127 G N 0.148 108.752 108.800 -0.325 0.000 2.660 127 G HA2 -0.260 3.703 3.960 0.006 0.000 0.247 127 G HA3 -0.260 3.703 3.960 0.006 0.000 0.247 127 G C 0.287 174.843 174.900 -0.574 0.000 1.328 127 G CA -0.342 44.425 45.100 -0.555 0.000 0.884 127 G HN 0.242 nan 8.290 nan 0.000 0.531 128 L N -0.100 120.812 121.223 -0.519 0.000 2.395 128 L HA 0.167 4.510 4.340 0.006 0.000 0.218 128 L C 0.804 177.540 176.870 -0.223 0.000 1.130 128 L CA 0.771 55.390 54.840 -0.368 0.000 0.826 128 L CB -0.091 41.793 42.059 -0.292 0.000 0.941 128 L HN 0.391 nan 8.230 nan 0.000 0.451 129 D N 0.912 121.203 120.400 -0.181 0.000 2.772 129 D HA 0.196 4.839 4.640 0.006 0.000 0.273 129 D C -0.045 176.188 176.300 -0.112 0.000 1.233 129 D CA 0.202 54.129 54.000 -0.122 0.000 0.984 129 D CB 0.758 41.503 40.800 -0.092 0.000 1.000 129 D HN 0.161 nan 8.370 nan 0.000 0.514 130 S N -0.933 114.694 115.700 -0.123 0.000 2.661 130 S HA 0.312 4.785 4.470 0.006 0.000 0.285 130 S C 0.615 175.166 174.600 -0.081 0.000 1.138 130 S CA -0.761 57.380 58.200 -0.099 0.000 0.855 130 S CB 2.502 65.633 63.200 -0.115 0.000 1.136 130 S HN -0.157 nan 8.310 nan 0.000 0.484 131 D N 1.047 121.410 120.400 -0.061 0.000 2.178 131 D HA 0.014 4.657 4.640 0.006 0.000 0.202 131 D C 2.119 178.390 176.300 -0.049 0.000 0.974 131 D CA 1.582 55.553 54.000 -0.048 0.000 0.841 131 D CB -0.644 40.133 40.800 -0.038 0.000 0.953 131 D HN 0.668 nan 8.370 nan 0.000 0.478 132 A N 1.299 124.087 122.820 -0.055 0.000 1.877 132 A HA -0.205 4.118 4.320 0.006 0.000 0.216 132 A C 2.148 179.694 177.584 -0.062 0.000 1.186 132 A CA 1.458 53.467 52.037 -0.046 0.000 0.620 132 A CB -0.418 18.559 19.000 -0.040 0.000 0.822 132 A HN 0.092 nan 8.150 nan 0.000 0.443 133 E N 0.426 120.561 120.200 -0.108 0.000 2.077 133 E HA -0.195 4.159 4.350 0.006 0.000 0.193 133 E C 1.923 178.468 176.600 -0.092 0.000 0.989 133 E CA 1.471 57.788 56.400 -0.139 0.000 0.800 133 E CB -0.188 29.395 29.700 -0.194 0.000 0.746 133 E HN 0.660 nan 8.360 nan 0.000 0.452 134 K N 0.241 120.599 120.400 -0.070 0.000 2.026 134 K HA -0.124 4.200 4.320 0.006 0.000 0.208 134 K C 2.143 178.735 176.600 -0.013 0.000 1.048 134 K CA 1.170 57.431 56.287 -0.043 0.000 0.929 134 K CB -0.055 32.421 32.500 -0.040 0.000 0.713 134 K HN 0.053 nan 8.250 nan 0.000 0.439 135 E N 0.723 120.917 120.200 -0.010 0.000 2.077 135 E HA -0.149 4.205 4.350 0.006 0.000 0.193 135 E C 1.997 178.637 176.600 0.066 0.000 0.989 135 E CA 1.301 57.707 56.400 0.010 0.000 0.800 135 E CB -0.096 29.597 29.700 -0.012 0.000 0.746 135 E HN 0.386 nan 8.360 nan 0.000 0.452 136 M N 0.290 119.944 119.600 0.090 0.000 2.254 136 M HA -0.101 4.382 4.480 0.006 0.000 0.265 136 M C 2.228 178.696 176.300 0.281 0.000 1.066 136 M CA 0.946 56.402 55.300 0.259 0.000 1.123 136 M CB -0.196 32.493 32.600 0.150 0.000 1.388 136 M HN -0.108 nan 8.290 nan 0.000 0.425 137 K N 1.437 121.887 120.400 0.084 0.000 2.063 137 K HA -0.085 4.238 4.320 0.006 0.000 0.208 137 K C 1.829 178.510 176.600 0.134 0.000 1.048 137 K CA 1.905 58.228 56.287 0.060 0.000 0.928 137 K CB -0.387 32.105 32.500 -0.014 0.000 0.713 137 K HN 0.230 nan 8.250 nan 0.000 0.442 138 A N 0.450 123.334 122.820 0.107 0.000 1.930 138 A HA -0.048 4.275 4.320 0.006 0.000 0.217 138 A C 2.235 179.894 177.584 0.125 0.000 1.175 138 A CA 1.512 53.603 52.037 0.091 0.000 0.627 138 A CB -0.575 18.456 19.000 0.052 0.000 0.815 138 A HN 0.354 nan 8.150 nan 0.000 0.443 139 I N -1.985 118.694 120.570 0.182 0.000 2.163 139 I HA -0.268 3.905 4.170 0.006 0.000 0.240 139 I C 2.485 178.691 176.117 0.148 0.000 1.081 139 I CA 1.104 62.497 61.300 0.155 0.000 1.353 139 I CB -0.326 37.787 38.000 0.189 0.000 1.054 139 I HN 0.530 nan 8.210 nan 0.000 0.407 140 W N 0.095 121.445 121.300 0.084 0.000 2.421 140 W HA -0.166 4.494 4.660 0.001 0.000 0.270 140 W C 2.164 178.716 176.519 0.055 0.000 1.233 140 W CA 0.729 58.125 57.345 0.085 0.000 1.226 140 W CB -0.217 29.290 29.460 0.079 0.000 1.121 140 W HN 0.262 nan 8.180 nan 0.000 0.579 141 c N -0.413 118.318 118.600 0.220 0.000 2.697 141 c HA 0.399 4.973 4.570 0.006 0.000 0.267 141 c C 1.480 175.615 174.090 0.075 0.000 1.278 141 c CA -0.366 56.041 56.329 0.129 0.000 1.708 141 c CB -1.665 40.906 42.510 0.102 0.000 1.860 141 c HN 0.069 nan 8.230 nan 0.000 0.589 142 A N 0.859 123.715 122.820 0.060 0.000 2.425 142 A HA 0.280 4.604 4.320 0.006 0.000 0.242 142 A C 1.448 179.042 177.584 0.016 0.000 1.077 142 A CA 0.070 52.126 52.037 0.031 0.000 0.781 142 A CB 0.339 19.352 19.000 0.021 0.000 1.020 142 A HN 0.364 nan 8.150 nan 0.000 0.494 143 K N 0.381 120.788 120.400 0.012 0.000 2.032 143 K HA -0.147 4.176 4.320 0.006 0.000 0.209 143 K C 0.140 176.735 176.600 -0.007 0.000 1.048 143 K CA 2.149 58.440 56.287 0.006 0.000 0.927 143 K CB 0.089 32.593 32.500 0.006 0.000 0.712 143 K HN 0.718 nan 8.250 nan 0.000 0.441 144 D N -0.215 120.180 120.400 -0.009 0.000 2.464 144 D HA 0.132 4.776 4.640 0.006 0.000 0.243 144 D C -0.067 176.213 176.300 -0.034 0.000 1.104 144 D CA -0.115 53.871 54.000 -0.023 0.000 0.883 144 D CB 0.853 41.648 40.800 -0.008 0.000 1.050 144 D HN 0.077 nan 8.370 nan 0.000 0.524 145 K N 2.061 122.414 120.400 -0.079 0.000 2.057 145 K HA -0.147 4.177 4.320 0.006 0.000 0.207 145 K C 1.324 177.866 176.600 -0.097 0.000 1.049 145 K CA 1.237 57.443 56.287 -0.136 0.000 0.931 145 K CB 0.182 32.523 32.500 -0.264 0.000 0.714 145 K HN 0.285 nan 8.250 nan 0.000 0.440 146 N N 1.042 119.672 118.700 -0.115 0.000 2.084 146 N HA -0.170 4.573 4.740 0.006 0.000 0.190 146 N C 1.602 177.217 175.510 0.175 0.000 1.030 146 N CA 1.021 54.053 53.050 -0.029 0.000 0.849 146 N CB -0.067 38.290 38.487 -0.217 0.000 1.012 146 N HN 0.032 nan 8.380 nan 0.000 0.423 147 K N 1.125 121.580 120.400 0.092 0.000 2.032 147 K HA -0.032 4.291 4.320 0.006 0.000 0.209 147 K C 1.844 178.510 176.600 0.110 0.000 1.048 147 K CA 1.385 57.737 56.287 0.109 0.000 0.927 147 K CB -0.406 32.128 32.500 0.057 0.000 0.712 147 K HN 0.189 nan 8.250 nan 0.000 0.441 148 A N 0.524 123.388 122.820 0.073 0.000 1.908 148 A HA -0.179 4.144 4.320 0.006 0.000 0.218 148 A C 2.140 179.760 177.584 0.061 0.000 1.181 148 A CA 1.459 53.527 52.037 0.051 0.000 0.627 148 A CB -0.804 18.212 19.000 0.026 0.000 0.818 148 A HN 0.441 nan 8.150 nan 0.000 0.445 149 F N 1.165 121.086 119.950 -0.048 0.000 2.113 149 F HA -0.152 4.380 4.527 0.007 0.000 0.297 149 F C 1.841 177.617 175.800 -0.040 0.000 1.103 149 F CA 1.998 59.942 58.000 -0.093 0.000 1.248 149 F CB -0.154 38.762 39.000 -0.141 0.000 0.999 149 F HN 0.238 nan 8.300 nan 0.000 0.475 150 D N 0.359 120.975 120.400 0.359 0.000 2.123 150 D HA -0.191 4.453 4.640 0.006 0.000 0.196 150 D C 1.857 178.234 176.300 0.128 0.000 0.992 150 D CA 1.639 55.845 54.000 0.345 0.000 0.833 150 D CB -0.603 40.407 40.800 0.349 0.000 0.954 150 D HN 0.313 nan 8.370 nan 0.000 0.455 151 D N 0.090 120.538 120.400 0.079 0.000 2.084 151 D HA -0.100 4.543 4.640 0.006 0.000 0.194 151 D C 2.327 178.617 176.300 -0.016 0.000 0.990 151 D CA 0.482 54.502 54.000 0.033 0.000 0.826 151 D CB -0.386 40.432 40.800 0.029 0.000 0.971 151 D HN 0.045 nan 8.370 nan 0.000 0.453 152 V N 1.012 120.878 119.914 -0.081 0.000 2.343 152 V HA -0.236 3.887 4.120 0.006 0.000 0.247 152 V C 2.439 178.452 176.094 -0.136 0.000 1.051 152 V CA 1.168 63.392 62.300 -0.126 0.000 1.036 152 V CB -0.322 31.382 31.823 -0.199 0.000 0.654 152 V HN 0.237 nan 8.190 nan 0.000 0.451 153 M N -0.214 119.268 119.600 -0.198 0.000 2.229 153 M HA -0.056 4.428 4.480 0.006 0.000 0.264 153 M C 2.157 178.535 176.300 0.129 0.000 1.063 153 M CA 1.958 57.214 55.300 -0.075 0.000 1.114 153 M CB -1.179 31.328 32.600 -0.156 0.000 1.387 153 M HN 0.408 nan 8.290 nan 0.000 0.420 154 A N -0.680 122.192 122.820 0.086 0.000 2.235 154 A HA 0.365 4.688 4.320 0.006 0.000 0.208 154 A C 1.496 179.117 177.584 0.062 0.000 1.172 154 A CA 0.854 52.961 52.037 0.116 0.000 0.786 154 A CB -0.890 18.161 19.000 0.084 0.000 0.804 154 A HN 0.655 nan 8.150 nan 0.000 0.479 155 G N -0.359 108.457 108.800 0.026 0.000 2.182 155 G HA2 -0.245 3.718 3.960 0.006 0.000 0.248 155 G HA3 -0.245 3.718 3.960 0.006 0.000 0.248 155 G C 0.158 175.057 174.900 -0.003 0.000 1.042 155 G CA 0.663 45.762 45.100 -0.002 0.000 0.775 155 G HN 0.604 nan 8.290 nan 0.000 0.501 156 K N -0.256 120.143 120.400 -0.001 0.000 2.526 156 K HA 0.588 4.912 4.320 0.006 0.000 0.256 156 K C 0.670 177.267 176.600 -0.005 0.000 1.035 156 K CA -0.487 55.801 56.287 0.001 0.000 1.011 156 K CB 0.575 33.082 32.500 0.011 0.000 1.343 156 K HN 0.105 nan 8.250 nan 0.000 0.510 157 S N 1.451 117.151 115.700 -0.000 0.000 2.466 157 S HA -0.007 4.467 4.470 0.006 0.000 0.286 157 S C -0.103 174.496 174.600 -0.001 0.000 1.221 157 S CA -0.426 57.773 58.200 -0.001 0.000 1.091 157 S CB 0.230 63.432 63.200 0.002 0.000 0.956 157 S HN 0.371 nan 8.310 nan 0.000 0.501 158 V N 5.467 125.378 119.914 -0.005 0.000 2.276 158 V HA 0.470 4.594 4.120 0.006 0.000 0.249 158 V C 0.683 176.779 176.094 0.004 0.000 1.160 158 V CA -0.808 61.490 62.300 -0.003 0.000 1.042 158 V CB -0.871 30.946 31.823 -0.010 0.000 1.224 158 V HN 0.944 nan 8.190 nan 0.000 0.496 159 A N 8.259 131.083 122.820 0.008 0.000 2.584 159 A HA 0.337 4.661 4.320 0.006 0.000 0.239 159 A C -1.970 175.622 177.584 0.013 0.000 1.043 159 A CA -0.460 51.583 52.037 0.010 0.000 0.756 159 A CB -0.517 18.491 19.000 0.012 0.000 0.963 159 A HN 0.794 nan 8.150 nan 0.000 0.511 160 P HA 0.388 nan 4.420 nan 0.000 0.264 160 P C -0.421 176.889 177.300 0.016 0.000 1.193 160 P CA 0.772 63.878 63.100 0.011 0.000 0.763 160 P CB 0.870 32.574 31.700 0.007 0.000 0.810 161 A N 1.774 124.607 122.820 0.022 0.000 2.555 161 A HA 0.635 4.959 4.320 0.006 0.000 0.297 161 A C -0.855 176.748 177.584 0.032 0.000 1.060 161 A CA -0.410 51.643 52.037 0.028 0.000 0.710 161 A CB 1.460 20.482 19.000 0.035 0.000 1.282 161 A HN 0.385 nan 8.150 nan 0.000 0.399 162 S N -0.404 115.313 115.700 0.029 0.000 2.632 162 S HA 0.910 5.384 4.470 0.006 0.000 0.289 162 S C -0.312 174.308 174.600 0.034 0.000 1.115 162 S CA 0.154 58.371 58.200 0.028 0.000 0.889 162 S CB 1.342 64.552 63.200 0.016 0.000 1.116 162 S HN 2.489 nan 8.310 nan 0.000 0.486 163 c N 0.743 119.363 118.600 0.034 0.000 3.253 163 c HA 0.565 5.138 4.570 0.006 0.000 0.361 163 c C -0.701 173.407 174.090 0.030 0.000 1.498 163 c CA -0.631 55.721 56.329 0.038 0.000 1.163 163 c CB 0.001 42.545 42.510 0.057 0.000 1.687 163 c HN 0.721 nan 8.230 nan 0.000 0.430 164 D N 0.832 121.253 120.400 0.034 0.000 2.342 164 D HA 0.192 4.836 4.640 0.006 0.000 0.221 164 D C 0.484 176.800 176.300 0.028 0.000 1.101 164 D CA 0.412 54.428 54.000 0.026 0.000 0.837 164 D CB 0.610 41.426 40.800 0.026 0.000 0.938 164 D HN 0.438 nan 8.370 nan 0.000 0.508 165 V N 1.681 121.620 119.914 0.040 0.000 2.521 165 V HA -0.016 4.108 4.120 0.006 0.000 0.286 165 V C 0.466 176.524 176.094 -0.060 0.000 1.034 165 V CA 0.106 62.425 62.300 0.031 0.000 1.045 165 V CB 1.389 33.268 31.823 0.093 0.000 0.974 165 V HN 0.005 nan 8.190 nan 0.000 0.480 166 D N 4.845 125.189 120.400 -0.093 0.000 2.427 166 D HA 0.261 4.904 4.640 0.006 0.000 0.226 166 D C 0.928 177.058 176.300 -0.284 0.000 1.076 166 D CA -0.524 53.396 54.000 -0.133 0.000 0.849 166 D CB 1.355 42.123 40.800 -0.053 0.000 1.052 166 D HN 0.257 nan 8.370 nan 0.000 0.515 167 I N 2.856 123.210 120.570 -0.359 0.000 2.423 167 I HA -0.223 3.951 4.170 0.006 0.000 0.254 167 I C 2.288 178.269 176.117 -0.227 0.000 1.151 167 I CA 0.691 61.703 61.300 -0.481 0.000 1.421 167 I CB -1.305 36.468 38.000 -0.378 0.000 1.079 167 I HN 0.404 nan 8.210 nan 0.000 0.431 168 A N 0.670 123.412 122.820 -0.130 0.000 1.978 168 A HA -0.215 4.109 4.320 0.006 0.000 0.220 168 A C 1.979 179.614 177.584 0.085 0.000 1.170 168 A CA 1.844 53.873 52.037 -0.013 0.000 0.636 168 A CB -0.476 18.509 19.000 -0.025 0.000 0.810 168 A HN 0.362 nan 8.150 nan 0.000 0.448 169 D N -0.867 119.576 120.400 0.071 0.000 2.117 169 D HA -0.109 4.534 4.640 0.006 0.000 0.198 169 D C 1.708 178.174 176.300 0.276 0.000 0.982 169 D CA 1.395 55.489 54.000 0.157 0.000 0.828 169 D CB -0.606 40.296 40.800 0.170 0.000 0.967 169 D HN 0.735 nan 8.370 nan 0.000 0.464 170 H N -0.978 118.143 119.070 0.084 0.000 2.321 170 H HA -0.162 4.398 4.556 0.005 0.000 0.300 170 H C 2.051 177.582 175.328 0.338 0.000 1.087 170 H CA 0.989 57.153 56.048 0.192 0.000 1.319 170 H CB -0.084 29.702 29.762 0.041 0.000 1.379 170 H HN 0.145 nan 8.280 nan 0.000 0.501 171 Y N 1.649 122.058 120.300 0.181 0.000 2.128 171 Y HA -0.257 4.296 4.550 0.005 0.000 0.284 171 Y C 2.659 178.594 175.900 0.059 0.000 1.154 171 Y CA 1.180 59.270 58.100 -0.018 0.000 1.149 171 Y CB -0.542 37.771 38.460 -0.245 0.000 0.976 171 Y HN 0.155 nan 8.280 nan 0.000 0.505 172 A N -0.040 122.825 122.820 0.076 0.000 1.877 172 A HA -0.192 4.131 4.320 0.006 0.000 0.216 172 A C 2.203 179.774 177.584 -0.022 0.000 1.186 172 A CA 1.777 53.805 52.037 -0.016 0.000 0.620 172 A CB -1.291 17.742 19.000 0.054 0.000 0.822 172 A HN 0.543 nan 8.150 nan 0.000 0.443 173 L N 0.198 121.464 121.223 0.073 0.000 2.017 173 L HA -0.039 4.304 4.340 0.006 0.000 0.208 173 L C 2.412 179.238 176.870 -0.073 0.000 1.073 173 L CA 2.499 57.380 54.840 0.069 0.000 0.745 173 L CB -1.200 40.979 42.059 0.200 0.000 0.894 173 L HN 0.303 nan 8.230 nan 0.000 0.432 174 G N -0.997 107.691 108.800 -0.188 0.000 2.446 174 G HA2 -0.228 3.736 3.960 0.006 0.000 0.217 174 G HA3 -0.228 3.736 3.960 0.006 0.000 0.217 174 G C 1.560 176.197 174.900 -0.437 0.000 1.168 174 G CA 1.184 45.776 45.100 -0.847 0.000 0.771 174 G HN 0.347 nan 8.290 nan 0.000 0.551 175 V N 0.664 120.471 119.914 -0.180 0.000 2.287 175 V HA -0.275 3.849 4.120 0.006 0.000 0.248 175 V C 2.922 178.921 176.094 -0.159 0.000 1.053 175 V CA 2.370 64.562 62.300 -0.180 0.000 1.027 175 V CB -0.647 31.016 31.823 -0.267 0.000 0.646 175 V HN 0.466 nan 8.190 nan 0.000 0.447 176 Q N -0.540 119.179 119.800 -0.134 0.000 2.170 176 Q HA -0.107 4.236 4.340 0.006 0.000 0.203 176 Q C 2.120 178.060 176.000 -0.101 0.000 0.976 176 Q CA 1.261 57.008 55.803 -0.093 0.000 0.858 176 Q CB -0.195 28.505 28.738 -0.063 0.000 0.907 176 Q HN 0.551 nan 8.270 nan 0.000 0.433 177 L N -0.875 120.259 121.223 -0.148 0.000 2.552 177 L HA 0.062 4.406 4.340 0.006 0.000 0.227 177 L C 1.101 177.884 176.870 -0.146 0.000 1.146 177 L CA 0.554 55.311 54.840 -0.137 0.000 0.858 177 L CB -0.051 41.909 42.059 -0.165 0.000 0.969 177 L HN 0.455 nan 8.230 nan 0.000 0.451 178 G N -0.246 108.453 108.800 -0.168 0.000 2.134 178 G HA2 -0.220 3.744 3.960 0.006 0.000 0.209 178 G HA3 -0.220 3.744 3.960 0.006 0.000 0.209 178 G C 0.137 174.914 174.900 -0.205 0.000 0.993 178 G CA -0.195 44.822 45.100 -0.137 0.000 0.669 178 G HN 0.044 nan 8.290 nan 0.000 0.519 179 V N 1.894 121.591 119.914 -0.362 0.000 2.529 179 V HA 0.402 4.526 4.120 0.006 0.000 0.292 179 V C 1.570 177.431 176.094 -0.388 0.000 1.028 179 V CA 1.167 63.148 62.300 -0.531 0.000 1.074 179 V CB 1.175 32.330 31.823 -1.113 0.000 0.958 179 V HN 0.771 nan 8.190 nan 0.000 0.481 180 S N 3.878 119.424 115.700 -0.257 0.000 2.694 180 S HA 0.364 4.837 4.470 0.006 0.000 0.225 180 S C 0.859 175.438 174.600 -0.035 0.000 1.012 180 S CA 0.321 58.469 58.200 -0.088 0.000 0.896 180 S CB 0.137 63.309 63.200 -0.048 0.000 0.838 180 S HN 0.849 nan 8.310 nan 0.000 0.604 181 G N 1.214 109.973 108.800 -0.069 0.000 2.667 181 G HA2 0.597 4.560 3.960 0.006 0.000 0.310 181 G HA3 0.597 4.560 3.960 0.006 0.000 0.310 181 G C -0.869 174.010 174.900 -0.035 0.000 1.259 181 G CA -0.238 44.867 45.100 0.008 0.000 1.019 181 G HN 0.651 nan 8.290 nan 0.000 0.496 182 T N -1.121 113.474 114.554 0.068 0.000 2.907 182 T HA 0.761 5.115 4.350 0.006 0.000 0.292 182 T C -2.874 171.906 174.700 0.132 0.000 1.043 182 T CA -1.627 60.534 62.100 0.102 0.000 1.003 182 T CB 2.546 71.535 68.868 0.201 0.000 1.084 182 T HN 0.449 nan 8.240 nan 0.000 0.483 183 P HA 0.554 nan 4.420 nan 0.000 0.276 183 P C -1.289 176.055 177.300 0.074 0.000 1.244 183 P CA -0.577 62.615 63.100 0.154 0.000 0.801 183 P CB 0.923 32.750 31.700 0.211 0.000 1.006 184 A N 1.923 124.794 122.820 0.085 0.000 2.359 184 A HA 0.535 4.858 4.320 0.006 0.000 0.303 184 A C -0.734 176.913 177.584 0.105 0.000 1.066 184 A CA -0.658 51.397 52.037 0.029 0.000 0.730 184 A CB 1.140 20.093 19.000 -0.078 0.000 1.211 184 A HN 0.279 nan 8.150 nan 0.000 0.439 185 V N 2.736 122.673 119.914 0.038 0.000 2.439 185 V HA 0.438 4.562 4.120 0.006 0.000 0.282 185 V C -0.055 176.073 176.094 0.057 0.000 1.039 185 V CA -0.467 61.857 62.300 0.040 0.000 0.913 185 V CB 1.434 33.244 31.823 -0.021 0.000 0.983 185 V HN 0.619 nan 8.190 nan 0.000 0.460 186 V N 6.367 126.332 119.914 0.086 0.000 2.398 186 V HA 0.456 4.580 4.120 0.006 0.000 0.286 186 V C 0.100 176.217 176.094 0.039 0.000 1.026 186 V CA -0.469 61.883 62.300 0.085 0.000 0.868 186 V CB 1.475 33.395 31.823 0.161 0.000 0.982 186 V HN 0.634 nan 8.190 nan 0.000 0.443 187 L N 3.177 124.411 121.223 0.018 0.000 2.454 187 L HA 0.345 4.688 4.340 0.006 0.000 0.256 187 L C 1.860 178.754 176.870 0.040 0.000 1.136 187 L CA -0.192 54.649 54.840 0.002 0.000 0.804 187 L CB 1.149 43.154 42.059 -0.091 0.000 1.181 187 L HN 0.802 nan 8.230 nan 0.000 0.469 188 S N -0.090 115.646 115.700 0.060 0.000 2.440 188 S HA -0.168 4.305 4.470 0.006 0.000 0.238 188 S C 1.151 175.792 174.600 0.068 0.000 1.010 188 S CA 1.257 59.495 58.200 0.064 0.000 0.972 188 S CB -0.532 62.712 63.200 0.073 0.000 0.774 188 S HN 0.870 nan 8.310 nan 0.000 0.501 189 N N 0.815 119.570 118.700 0.091 0.000 2.280 189 N HA 0.222 4.966 4.740 0.006 0.000 0.192 189 N C 1.239 176.790 175.510 0.069 0.000 1.109 189 N CA 0.705 53.807 53.050 0.086 0.000 0.855 189 N CB -0.172 38.388 38.487 0.122 0.000 0.974 189 N HN 0.635 nan 8.380 nan 0.000 0.482 190 G N -0.491 108.345 108.800 0.060 0.000 2.195 190 G HA2 -0.262 3.702 3.960 0.006 0.000 0.246 190 G HA3 -0.262 3.702 3.960 0.006 0.000 0.246 190 G C 0.032 174.959 174.900 0.046 0.000 0.984 190 G CA 0.323 45.452 45.100 0.048 0.000 0.633 190 G HN 0.436 nan 8.290 nan 0.000 0.525 191 T N 1.382 115.969 114.554 0.054 0.000 2.902 191 T HA 0.405 4.759 4.350 0.006 0.000 0.301 191 T C 0.163 174.879 174.700 0.027 0.000 1.012 191 T CA 0.410 62.541 62.100 0.051 0.000 1.151 191 T CB 1.614 70.513 68.868 0.052 0.000 0.946 191 T HN 0.635 nan 8.240 nan 0.000 0.542 192 L N 5.541 126.781 121.223 0.027 0.000 2.282 192 L HA 0.546 4.890 4.340 0.006 0.000 0.288 192 L C -0.729 176.135 176.870 -0.009 0.000 1.033 192 L CA -0.251 54.590 54.840 0.003 0.000 0.807 192 L CB 1.210 43.253 42.059 -0.027 0.000 1.209 192 L HN 0.428 nan 8.230 nan 0.000 0.423 193 V N 7.114 127.009 119.914 -0.032 0.000 2.276 193 V HA 0.374 4.498 4.120 0.006 0.000 0.268 193 V C -2.170 173.856 176.094 -0.113 0.000 1.032 193 V CA -1.352 60.897 62.300 -0.086 0.000 0.810 193 V CB 0.829 32.566 31.823 -0.143 0.000 1.060 193 V HN 0.716 nan 8.190 nan 0.000 0.446 194 P HA 0.483 nan 4.420 nan 0.000 0.268 194 P C 0.444 177.671 177.300 -0.121 0.000 1.205 194 P CA 0.889 63.928 63.100 -0.102 0.000 0.771 194 P CB 0.831 32.472 31.700 -0.098 0.000 0.858 195 G N 1.161 109.901 108.800 -0.099 0.000 2.459 195 G HA2 0.030 3.993 3.960 0.006 0.000 0.685 195 G HA3 0.030 3.993 3.960 0.006 0.000 0.685 195 G C -2.064 172.799 174.900 -0.062 0.000 1.303 195 G CA -0.990 44.038 45.100 -0.119 0.000 0.907 195 G HN 0.468 nan 8.290 nan 0.000 0.632 196 Y N 1.026 121.206 120.300 -0.200 0.000 2.323 196 Y HA 0.748 5.301 4.550 0.005 0.000 0.331 196 Y C 0.145 176.014 175.900 -0.052 0.000 1.092 196 Y CA -0.472 57.580 58.100 -0.080 0.000 1.150 196 Y CB 1.486 39.931 38.460 -0.026 0.000 1.200 196 Y HN 0.670 nan 8.280 nan 0.000 0.472 197 Q N 7.655 127.002 119.800 -0.754 0.000 2.271 197 Q HA 0.376 4.720 4.340 0.006 0.000 0.268 197 Q C -2.716 172.905 176.000 -0.631 0.000 1.021 197 Q CA -2.281 53.130 55.803 -0.655 0.000 0.802 197 Q CB 2.418 30.968 28.738 -0.313 0.000 1.282 197 Q HN 0.521 nan 8.270 nan 0.000 0.431 198 P HA -0.017 nan 4.420 nan 0.000 0.270 198 P C -2.018 175.184 177.300 -0.164 0.000 1.227 198 P CA -0.869 62.088 63.100 -0.238 0.000 0.788 198 P CB 0.229 31.861 31.700 -0.112 0.000 0.926 199 P HA -0.251 nan 4.420 nan 0.000 0.217 199 P C 1.216 178.432 177.300 -0.140 0.000 1.162 199 P CA 2.207 64.979 63.100 -0.545 0.000 0.901 199 P CB -0.117 31.166 31.700 -0.695 0.000 0.793 200 K N -0.589 119.743 120.400 -0.113 0.000 1.991 200 K HA -0.193 4.131 4.320 0.006 0.000 0.212 200 K C 2.113 178.709 176.600 -0.006 0.000 1.049 200 K CA 1.699 57.961 56.287 -0.042 0.000 0.932 200 K CB -0.543 31.935 32.500 -0.037 0.000 0.717 200 K HN 0.066 nan 8.250 nan 0.000 0.441 201 E N 0.600 120.786 120.200 -0.023 0.000 2.085 201 E HA -0.222 4.132 4.350 0.006 0.000 0.194 201 E C 1.840 178.466 176.600 0.044 0.000 0.994 201 E CA 1.386 57.783 56.400 -0.005 0.000 0.801 201 E CB -0.163 29.500 29.700 -0.061 0.000 0.743 201 E HN 0.182 nan 8.360 nan 0.000 0.453 202 M N 0.706 120.333 119.600 0.046 0.000 2.067 202 M HA -0.171 4.312 4.480 0.006 0.000 0.260 202 M C 1.920 178.301 176.300 0.135 0.000 1.069 202 M CA 1.697 57.067 55.300 0.116 0.000 1.117 202 M CB -0.213 32.523 32.600 0.226 0.000 1.334 202 M HN -0.100 nan 8.290 nan 0.000 0.407 203 K N 0.242 120.703 120.400 0.102 0.000 2.020 203 K HA -0.195 4.129 4.320 0.006 0.000 0.212 203 K C 1.807 178.444 176.600 0.061 0.000 1.050 203 K CA 2.173 58.508 56.287 0.080 0.000 0.929 203 K CB -0.617 31.937 32.500 0.090 0.000 0.714 203 K HN 0.383 nan 8.250 nan 0.000 0.443 204 E N -0.495 119.749 120.200 0.073 0.000 2.085 204 E HA -0.121 4.233 4.350 0.006 0.000 0.194 204 E C 1.768 178.408 176.600 0.067 0.000 0.994 204 E CA 1.274 57.713 56.400 0.065 0.000 0.801 204 E CB -0.452 29.286 29.700 0.062 0.000 0.743 204 E HN 0.391 nan 8.360 nan 0.000 0.453 205 F N 0.651 120.584 119.950 -0.029 0.000 2.069 205 F HA -0.167 4.364 4.527 0.005 0.000 0.298 205 F C 1.760 177.538 175.800 -0.036 0.000 1.113 205 F CA 1.404 59.386 58.000 -0.030 0.000 1.214 205 F CB -0.291 38.677 39.000 -0.053 0.000 0.978 205 F HN -0.023 nan 8.300 nan 0.000 0.474 206 L N -0.066 121.055 121.223 -0.171 0.000 2.083 206 L HA -0.220 4.124 4.340 0.006 0.000 0.209 206 L C 2.171 178.880 176.870 -0.269 0.000 1.083 206 L CA 1.394 55.988 54.840 -0.410 0.000 0.752 206 L CB -0.894 40.690 42.059 -0.791 0.000 0.899 206 L HN 0.134 nan 8.230 nan 0.000 0.433 207 D N -0.256 120.089 120.400 -0.091 0.000 2.117 207 D HA -0.151 4.493 4.640 0.006 0.000 0.198 207 D C 2.226 178.512 176.300 -0.022 0.000 0.982 207 D CA 0.984 55.025 54.000 0.069 0.000 0.828 207 D CB -0.008 40.849 40.800 0.096 0.000 0.967 207 D HN 0.251 nan 8.370 nan 0.000 0.464 208 E N 0.091 120.238 120.200 -0.088 0.000 2.072 208 E HA -0.156 4.197 4.350 0.006 0.000 0.191 208 E C 2.003 178.501 176.600 -0.170 0.000 0.985 208 E CA 0.654 56.990 56.400 -0.107 0.000 0.801 208 E CB -0.461 29.188 29.700 -0.086 0.000 0.750 208 E HN 0.485 nan 8.360 nan 0.000 0.452 209 H N 1.341 120.172 119.070 -0.398 0.000 2.290 209 H HA -0.146 4.413 4.556 0.005 0.000 0.298 209 H C 2.226 177.439 175.328 -0.192 0.000 1.087 209 H CA 2.595 58.405 56.048 -0.397 0.000 1.291 209 H CB -0.122 29.257 29.762 -0.639 0.000 1.369 209 H HN 0.118 nan 8.280 nan 0.000 0.492 210 Q N 0.398 120.067 119.800 -0.220 0.000 2.061 210 Q HA -0.191 4.152 4.340 0.006 0.000 0.204 210 Q C 2.120 178.026 176.000 -0.157 0.000 0.984 210 Q CA 2.018 57.724 55.803 -0.161 0.000 0.846 210 Q CB -0.014 28.754 28.738 0.050 0.000 0.902 210 Q HN 0.521 nan 8.270 nan 0.000 0.421 211 K N -0.297 120.036 120.400 -0.111 0.000 2.097 211 K HA -0.085 4.239 4.320 0.006 0.000 0.206 211 K C 1.085 177.620 176.600 -0.108 0.000 1.049 211 K CA 1.140 57.376 56.287 -0.085 0.000 0.933 211 K CB 0.012 32.478 32.500 -0.056 0.000 0.717 211 K HN 0.331 nan 8.250 nan 0.000 0.442 212 M N 0.701 120.209 119.600 -0.153 0.000 3.029 212 M HA 0.067 4.550 4.480 0.006 0.000 0.267 212 M C 0.020 176.204 176.300 -0.192 0.000 1.270 212 M CA 0.289 55.504 55.300 -0.140 0.000 1.101 212 M CB 0.675 33.208 32.600 -0.112 0.000 1.266 212 M HN 0.040 nan 8.290 nan 0.000 0.503 213 T N -2.641 111.792 114.554 -0.202 0.000 3.211 213 T HA 0.024 4.378 4.350 0.006 0.000 0.261 213 T C 1.411 176.041 174.700 -0.116 0.000 0.880 213 T CA 0.140 62.119 62.100 -0.202 0.000 0.903 213 T CB 0.360 69.007 68.868 -0.368 0.000 1.264 213 T HN 0.306 nan 8.240 nan 0.000 0.532 214 S N 0.127 115.767 115.700 -0.100 0.000 2.503 214 S HA 0.555 5.029 4.470 0.006 0.000 0.217 214 S C 0.860 175.432 174.600 -0.047 0.000 0.999 214 S CA 1.052 59.215 58.200 -0.061 0.000 0.914 214 S CB -0.025 63.144 63.200 -0.050 0.000 0.782 214 S HN 0.877 nan 8.310 nan 0.000 0.520 215 G N 0.000 108.768 108.800 -0.053 0.000 5.446 215 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 215 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 215 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925