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 2zcu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIAITGATGQ LGHYVIESLM KTVPASQIVA IVRNPAKAQA LAAQGITVRQ DATA SEQUENCE ADYGDEAALT SALQGVEKLL LISXXXXXXX XPQHRNVINA AKAAGVKFIA DATA SEQUENCE YTSLLHADTS PLGLADEHIE TEKMLADSGI VYTLLRNGWY SENYLASAPA DATA SEQUENCE ALEHGVFIGA AGDGKIASAT RADYAAAAAR VISEAGHEGK VYELAGDSAW DATA SEQUENCE TLTQLAAELT KQSGKQVTYQ NLSEADFAAA LKSVGLPDGL ADMLADSDVG DATA SEQUENCE ASKGGLFDDS KTLSKLIGHP TTTLAESVSH LFN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 I N 3.824 124.416 120.570 0.036 0.000 2.404 2 I HA 0.810 4.981 4.170 0.000 0.000 0.293 2 I C -0.095 176.035 176.117 0.022 0.000 0.992 2 I CA -0.685 60.637 61.300 0.037 0.000 1.149 2 I CB 1.971 39.997 38.000 0.044 0.000 1.315 2 I HN 0.799 nan 8.210 nan 0.000 0.446 3 A N 7.482 130.311 122.820 0.014 0.000 2.340 3 A HA 0.902 5.222 4.320 0.000 0.000 0.331 3 A C -0.737 176.853 177.584 0.009 0.000 1.140 3 A CA -0.524 51.518 52.037 0.009 0.000 0.801 3 A CB 1.022 20.022 19.000 0.000 0.000 1.234 3 A HN 0.665 nan 8.150 nan 0.000 0.469 4 I N 1.791 122.373 120.570 0.020 0.000 2.478 4 I HA 0.357 4.527 4.170 0.000 0.000 0.287 4 I C 0.037 176.193 176.117 0.066 0.000 1.042 4 I CA -0.426 60.892 61.300 0.030 0.000 1.067 4 I CB 2.431 40.445 38.000 0.023 0.000 1.233 4 I HN 0.743 nan 8.210 nan 0.000 0.431 5 T N 0.949 115.559 114.554 0.094 0.000 2.859 5 T HA 0.610 4.961 4.350 0.000 0.000 0.281 5 T C 0.818 175.614 174.700 0.160 0.000 1.005 5 T CA -0.105 62.120 62.100 0.207 0.000 1.025 5 T CB 1.706 70.737 68.868 0.271 0.000 0.977 5 T HN 1.088 nan 8.240 nan 0.000 0.458 6 G N 1.066 109.945 108.800 0.132 0.000 2.225 6 G HA2 -0.038 3.922 3.960 0.000 0.000 0.264 6 G HA3 -0.038 3.922 3.960 0.000 0.000 0.264 6 G C 0.656 175.567 174.900 0.019 0.000 1.060 6 G CA -0.074 45.027 45.100 0.001 0.000 0.833 6 G HN 1.534 nan 8.290 nan 0.000 0.498 7 A N -0.363 122.476 122.820 0.031 0.000 2.307 7 A HA 0.496 4.816 4.320 0.000 0.000 0.218 7 A C 2.141 179.727 177.584 0.003 0.000 1.228 7 A CA 1.746 53.793 52.037 0.018 0.000 0.857 7 A CB -0.255 18.753 19.000 0.014 0.000 0.897 7 A HN 1.357 nan 8.150 nan 0.000 0.495 8 T N -3.223 111.330 114.554 -0.002 0.000 3.148 8 T HA 0.335 4.685 4.350 0.000 0.000 0.253 8 T C 0.966 175.670 174.700 0.007 0.000 1.134 8 T CA 0.410 62.509 62.100 -0.002 0.000 1.051 8 T CB 0.048 68.907 68.868 -0.015 0.000 0.959 8 T HN 0.310 nan 8.240 nan 0.000 0.525 9 G N 0.390 109.197 108.800 0.011 0.000 2.537 9 G HA2 0.385 4.345 3.960 0.000 0.000 0.297 9 G HA3 0.385 4.345 3.960 0.000 0.000 0.297 9 G C 0.523 175.438 174.900 0.026 0.000 1.310 9 G CA -0.657 44.452 45.100 0.015 0.000 1.027 9 G HN 0.290 nan 8.290 nan 0.000 0.505 10 Q N -1.131 118.674 119.800 0.009 0.000 2.084 10 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 10 Q C 2.484 178.522 176.000 0.064 0.000 0.978 10 Q CA 0.932 56.721 55.803 -0.022 0.000 0.844 10 Q CB -0.234 28.492 28.738 -0.021 0.000 0.898 10 Q HN 0.399 nan 8.270 nan 0.000 0.426 11 L N 0.722 121.999 121.223 0.091 0.000 2.017 11 L HA -0.066 4.274 4.340 0.000 0.000 0.208 11 L C 2.176 179.130 176.870 0.139 0.000 1.073 11 L CA 2.206 57.127 54.840 0.135 0.000 0.745 11 L CB -0.980 41.131 42.059 0.086 0.000 0.894 11 L HN 0.195 nan 8.230 nan 0.000 0.432 12 G N -1.840 107.010 108.800 0.082 0.000 2.442 12 G HA2 -0.341 3.619 3.960 0.000 0.000 0.219 12 G HA3 -0.341 3.619 3.960 0.000 0.000 0.219 12 G C 1.664 176.588 174.900 0.040 0.000 1.141 12 G CA 0.906 46.038 45.100 0.053 0.000 0.763 12 G HN 0.555 nan 8.290 nan 0.000 0.554 13 H N -0.240 118.797 119.070 -0.054 0.000 2.290 13 H HA -0.105 4.451 4.556 0.000 0.000 0.298 13 H C 2.358 177.629 175.328 -0.095 0.000 1.087 13 H CA 1.691 57.665 56.048 -0.123 0.000 1.291 13 H CB -0.217 29.396 29.762 -0.248 0.000 1.369 13 H HN 0.405 nan 8.280 nan 0.000 0.492 14 Y N 0.116 120.506 120.300 0.150 0.000 2.181 14 Y HA -0.189 4.361 4.550 0.001 0.000 0.288 14 Y C 3.044 178.967 175.900 0.039 0.000 1.146 14 Y CA 1.175 59.322 58.100 0.079 0.000 1.164 14 Y CB -0.749 37.720 38.460 0.016 0.000 0.982 14 Y HN -0.022 nan 8.280 nan 0.000 0.515 15 V N 0.164 120.190 119.914 0.187 0.000 2.287 15 V HA -0.323 3.797 4.120 0.000 0.000 0.248 15 V C 2.262 178.392 176.094 0.060 0.000 1.053 15 V CA 1.960 64.320 62.300 0.100 0.000 1.027 15 V CB -0.722 31.142 31.823 0.069 0.000 0.646 15 V HN 0.376 nan 8.190 nan 0.000 0.447 16 I N -0.220 120.362 120.570 0.020 0.000 2.226 16 I HA -0.242 3.928 4.170 0.000 0.000 0.245 16 I C 2.567 178.681 176.117 -0.005 0.000 1.100 16 I CA 1.633 62.919 61.300 -0.024 0.000 1.374 16 I CB -0.457 37.478 38.000 -0.108 0.000 1.057 16 I HN 0.417 nan 8.210 nan 0.000 0.413 17 E N 0.136 120.350 120.200 0.025 0.000 2.077 17 E HA -0.221 4.129 4.350 0.000 0.000 0.193 17 E C 2.265 178.905 176.600 0.068 0.000 0.989 17 E CA 1.557 57.992 56.400 0.058 0.000 0.800 17 E CB -0.175 29.601 29.700 0.127 0.000 0.746 17 E HN 0.360 nan 8.360 nan 0.000 0.452 18 S N 0.860 116.610 115.700 0.084 0.000 2.345 18 S HA -0.111 4.359 4.470 0.000 0.000 0.220 18 S C 2.087 176.716 174.600 0.048 0.000 1.031 18 S CA 0.709 58.950 58.200 0.068 0.000 0.996 18 S CB -0.206 63.036 63.200 0.070 0.000 0.882 18 S HN 0.158 nan 8.310 nan 0.000 0.445 19 L N 1.014 122.263 121.223 0.042 0.000 2.042 19 L HA -0.134 4.207 4.340 0.000 0.000 0.210 19 L C 2.664 179.552 176.870 0.029 0.000 1.076 19 L CA 1.586 56.447 54.840 0.035 0.000 0.749 19 L CB -0.498 41.578 42.059 0.029 0.000 0.893 19 L HN 0.423 nan 8.230 nan 0.000 0.432 20 M N -0.755 118.859 119.600 0.023 0.000 2.530 20 M HA -0.207 4.273 4.480 0.000 0.000 0.261 20 M C 1.848 178.162 176.300 0.022 0.000 1.067 20 M CA 1.395 56.706 55.300 0.018 0.000 1.071 20 M CB -0.383 32.223 32.600 0.010 0.000 1.405 20 M HN 0.191 nan 8.290 nan 0.000 0.478 21 K N -0.228 120.189 120.400 0.028 0.000 2.366 21 K HA -0.044 4.276 4.320 0.000 0.000 0.198 21 K C 1.762 178.378 176.600 0.026 0.000 1.044 21 K CA 1.624 57.928 56.287 0.028 0.000 0.973 21 K CB 0.062 32.582 32.500 0.032 0.000 0.767 21 K HN 0.464 nan 8.250 nan 0.000 0.475 22 T N -4.015 110.556 114.554 0.028 0.000 2.993 22 T HA 0.177 4.528 4.350 0.000 0.000 0.260 22 T C 0.256 174.973 174.700 0.028 0.000 0.939 22 T CA -0.449 61.668 62.100 0.029 0.000 0.886 22 T CB 0.425 69.313 68.868 0.034 0.000 1.209 22 T HN -0.213 nan 8.240 nan 0.000 0.518 23 V N 4.469 124.400 119.914 0.027 0.000 2.459 23 V HA 0.546 4.666 4.120 0.000 0.000 0.295 23 V C -2.401 173.704 176.094 0.020 0.000 1.029 23 V CA -2.382 59.934 62.300 0.026 0.000 0.874 23 V CB 1.723 33.565 31.823 0.031 0.000 0.985 23 V HN 0.239 nan 8.190 nan 0.000 0.438 24 P HA 0.079 nan 4.420 nan 0.000 0.265 24 P C 0.676 177.982 177.300 0.010 0.000 1.193 24 P CA 0.109 63.217 63.100 0.013 0.000 0.765 24 P CB 1.120 32.828 31.700 0.013 0.000 0.823 25 A N 4.018 126.841 122.820 0.006 0.000 1.927 25 A HA -0.241 4.079 4.320 0.000 0.000 0.220 25 A C 2.262 179.847 177.584 0.001 0.000 1.185 25 A CA 2.555 54.592 52.037 0.001 0.000 0.639 25 A CB -1.667 17.331 19.000 -0.003 0.000 0.820 25 A HN 0.679 nan 8.150 nan 0.000 0.451 26 S N -1.341 114.361 115.700 0.004 0.000 2.474 26 S HA -0.119 4.351 4.470 0.000 0.000 0.235 26 S C 1.489 176.094 174.600 0.007 0.000 0.997 26 S CA 1.172 59.374 58.200 0.004 0.000 0.949 26 S CB -0.224 62.979 63.200 0.005 0.000 0.766 26 S HN 0.554 nan 8.310 nan 0.000 0.517 27 Q N 0.497 120.303 119.800 0.010 0.000 2.403 27 Q HA 0.402 4.743 4.340 0.000 0.000 0.203 27 Q C -0.091 175.919 176.000 0.016 0.000 0.932 27 Q CA 0.203 56.015 55.803 0.015 0.000 0.945 27 Q CB 0.027 28.777 28.738 0.020 0.000 1.045 27 Q HN 0.658 nan 8.270 nan 0.000 0.511 28 I N 0.408 120.984 120.570 0.011 0.000 2.378 28 I HA 0.268 4.438 4.170 0.000 0.000 0.291 28 I C -0.575 175.544 176.117 0.004 0.000 0.992 28 I CA -0.916 60.389 61.300 0.009 0.000 1.154 28 I CB 2.186 40.188 38.000 0.003 0.000 1.315 28 I HN -0.311 nan 8.210 nan 0.000 0.448 29 V N 6.582 126.499 119.914 0.006 0.000 2.444 29 V HA 0.774 4.894 4.120 0.000 0.000 0.294 29 V C -0.147 175.952 176.094 0.008 0.000 1.022 29 V CA -0.246 62.057 62.300 0.005 0.000 0.850 29 V CB 1.513 33.339 31.823 0.004 0.000 0.992 29 V HN 0.805 nan 8.190 nan 0.000 0.426 30 A N 7.787 130.611 122.820 0.008 0.000 2.274 30 A HA 0.772 5.092 4.320 0.000 0.000 0.309 30 A C -0.374 177.231 177.584 0.036 0.000 1.226 30 A CA -0.529 51.520 52.037 0.020 0.000 0.853 30 A CB 0.369 19.372 19.000 0.005 0.000 1.146 30 A HN 0.862 nan 8.150 nan 0.000 0.518 31 I N 3.980 124.589 120.570 0.065 0.000 2.312 31 I HA 0.407 4.577 4.170 0.000 0.000 0.290 31 I C -0.123 176.107 176.117 0.189 0.000 1.008 31 I CA -0.515 60.832 61.300 0.078 0.000 1.226 31 I CB 1.262 39.271 38.000 0.014 0.000 1.371 31 I HN 0.527 nan 8.210 nan 0.000 0.468 32 V N 2.218 122.226 119.914 0.156 0.000 3.001 32 V HA 0.663 4.783 4.120 0.000 0.000 0.314 32 V C 0.836 177.038 176.094 0.179 0.000 1.099 32 V CA -0.663 61.747 62.300 0.182 0.000 0.989 32 V CB 1.492 33.365 31.823 0.083 0.000 1.040 32 V HN 0.768 nan 8.190 nan 0.000 0.434 33 R N 1.387 121.992 120.500 0.175 0.000 2.092 33 R HA 0.094 4.434 4.340 0.000 0.000 0.231 33 R C 0.915 177.259 176.300 0.072 0.000 1.119 33 R CA 1.972 58.154 56.100 0.137 0.000 0.970 33 R CB -0.934 29.426 30.300 0.100 0.000 0.864 33 R HN 1.040 nan 8.270 nan 0.000 0.440 34 N N -1.074 117.656 118.700 0.050 0.000 2.581 34 N HA 0.305 5.045 4.740 0.000 0.000 0.279 34 N C -2.590 172.934 175.510 0.024 0.000 1.124 34 N CA -2.067 51.002 53.050 0.031 0.000 0.833 34 N CB 2.278 40.777 38.487 0.021 0.000 1.338 34 N HN -0.147 nan 8.380 nan 0.000 0.533 35 P HA -0.067 nan 4.420 nan 0.000 0.221 35 P C 0.688 177.994 177.300 0.010 0.000 1.145 35 P CA 0.923 64.032 63.100 0.015 0.000 0.795 35 P CB 0.355 32.063 31.700 0.013 0.000 0.775 36 A N 0.250 123.076 122.820 0.009 0.000 1.854 36 A HA -0.094 4.226 4.320 0.000 0.000 0.214 36 A C 2.306 179.892 177.584 0.005 0.000 1.192 36 A CA 2.304 54.345 52.037 0.006 0.000 0.611 36 A CB -1.553 17.450 19.000 0.006 0.000 0.832 36 A HN 0.219 nan 8.150 nan 0.000 0.442 37 K N -0.548 119.856 120.400 0.006 0.000 2.555 37 K HA 0.517 4.837 4.320 0.000 0.000 0.193 37 K C 0.986 177.588 176.600 0.003 0.000 1.032 37 K CA 1.128 57.417 56.287 0.003 0.000 1.004 37 K CB -0.956 31.545 32.500 0.002 0.000 0.804 37 K HN 0.995 nan 8.250 nan 0.000 0.496 38 A N 0.765 123.589 122.820 0.005 0.000 3.290 38 A HA 0.512 4.832 4.320 0.000 0.000 0.297 38 A C 1.775 179.360 177.584 0.003 0.000 1.285 38 A CA 0.516 52.556 52.037 0.005 0.000 1.060 38 A CB -0.491 18.513 19.000 0.007 0.000 1.114 38 A HN 0.601 nan 8.150 nan 0.000 0.601 39 Q N -0.059 119.744 119.800 0.005 0.000 2.167 39 Q HA 0.027 4.368 4.340 0.000 0.000 0.202 39 Q C 2.198 178.202 176.000 0.008 0.000 0.970 39 Q CA 2.199 58.005 55.803 0.005 0.000 0.855 39 Q CB -0.803 27.939 28.738 0.005 0.000 0.911 39 Q HN 1.302 nan 8.270 nan 0.000 0.438 40 A N 0.776 123.607 122.820 0.018 0.000 1.845 40 A HA -0.053 4.267 4.320 0.000 0.000 0.215 40 A C 2.419 179.988 177.584 -0.025 0.000 1.195 40 A CA 1.564 53.625 52.037 0.039 0.000 0.616 40 A CB -0.573 18.488 19.000 0.102 0.000 0.832 40 A HN 0.611 nan 8.150 nan 0.000 0.443 41 L N -0.703 120.490 121.223 -0.049 0.000 1.990 41 L HA -0.270 4.070 4.340 0.000 0.000 0.213 41 L C 3.124 179.960 176.870 -0.057 0.000 1.072 41 L CA 1.399 56.189 54.840 -0.084 0.000 0.755 41 L CB -0.758 41.269 42.059 -0.052 0.000 0.889 41 L HN 0.462 nan 8.230 nan 0.000 0.432 42 A N 0.014 122.817 122.820 -0.028 0.000 1.940 42 A HA -0.201 4.120 4.320 0.000 0.000 0.219 42 A C 2.486 180.059 177.584 -0.018 0.000 1.176 42 A CA 1.822 53.848 52.037 -0.018 0.000 0.631 42 A CB -0.720 18.275 19.000 -0.008 0.000 0.814 42 A HN 0.449 nan 8.150 nan 0.000 0.446 43 A N -0.915 121.895 122.820 -0.016 0.000 2.070 43 A HA -0.161 4.159 4.320 0.000 0.000 0.220 43 A C 1.984 179.558 177.584 -0.017 0.000 1.159 43 A CA 1.443 53.476 52.037 -0.007 0.000 0.656 43 A CB -0.430 18.576 19.000 0.009 0.000 0.800 43 A HN 0.687 nan 8.150 nan 0.000 0.453 44 Q N -1.761 118.012 119.800 -0.044 0.000 2.435 44 Q HA 0.188 4.529 4.340 0.000 0.000 0.207 44 Q C 1.251 177.230 176.000 -0.035 0.000 0.956 44 Q CA 0.437 56.206 55.803 -0.056 0.000 0.917 44 Q CB 0.018 28.682 28.738 -0.122 0.000 0.997 44 Q HN 0.873 nan 8.270 nan 0.000 0.497 45 G N 0.772 109.556 108.800 -0.026 0.000 2.159 45 G HA2 -0.259 3.702 3.960 0.000 0.000 0.256 45 G HA3 -0.259 3.702 3.960 0.000 0.000 0.256 45 G C 0.048 174.938 174.900 -0.016 0.000 0.977 45 G CA -0.061 45.030 45.100 -0.016 0.000 0.652 45 G HN 0.181 nan 8.290 nan 0.000 0.531 46 I N 1.225 121.780 120.570 -0.024 0.000 3.079 46 I HA 0.397 4.567 4.170 0.000 0.000 0.295 46 I C 1.336 177.446 176.117 -0.012 0.000 1.094 46 I CA 0.041 61.330 61.300 -0.020 0.000 1.295 46 I CB 0.617 38.598 38.000 -0.030 0.000 1.443 46 I HN 0.028 nan 8.210 nan 0.000 0.607 47 T N 3.366 117.916 114.554 -0.007 0.000 2.851 47 T HA 0.397 4.747 4.350 0.000 0.000 0.298 47 T C -0.403 174.296 174.700 -0.002 0.000 0.977 47 T CA -0.264 61.834 62.100 -0.003 0.000 1.126 47 T CB 0.385 69.253 68.868 -0.000 0.000 0.916 47 T HN 0.245 nan 8.240 nan 0.000 0.529 48 V N 5.524 125.438 119.914 -0.001 0.000 2.444 48 V HA 0.492 4.612 4.120 0.000 0.000 0.294 48 V C 0.049 176.147 176.094 0.006 0.000 1.022 48 V CA -0.840 61.462 62.300 0.004 0.000 0.850 48 V CB 1.640 33.465 31.823 0.003 0.000 0.992 48 V HN 0.736 nan 8.190 nan 0.000 0.426 49 R N 3.086 123.591 120.500 0.009 0.000 2.534 49 R HA 0.470 4.810 4.340 0.000 0.000 0.301 49 R C -0.727 175.580 176.300 0.012 0.000 0.961 49 R CA -0.755 55.348 56.100 0.004 0.000 0.871 49 R CB 2.156 32.453 30.300 -0.006 0.000 1.170 49 R HN 0.612 nan 8.270 nan 0.000 0.446 50 Q N 2.138 121.945 119.800 0.010 0.000 2.259 50 Q HA 0.590 4.930 4.340 0.000 0.000 0.249 50 Q C -1.422 174.581 176.000 0.005 0.000 0.914 50 Q CA -0.065 55.750 55.803 0.021 0.000 0.904 50 Q CB 1.850 30.600 28.738 0.020 0.000 1.213 50 Q HN 0.783 nan 8.270 nan 0.000 0.428 51 A N 3.730 126.561 122.820 0.018 0.000 2.547 51 A HA 0.240 4.560 4.320 0.000 0.000 0.298 51 A C -1.426 176.178 177.584 0.033 0.000 1.062 51 A CA -0.772 51.248 52.037 -0.028 0.000 0.748 51 A CB 1.150 20.070 19.000 -0.134 0.000 1.288 51 A HN 0.715 nan 8.150 nan 0.000 0.396 52 D N 1.592 122.011 120.400 0.032 0.000 2.312 52 D HA 0.241 4.881 4.640 0.000 0.000 0.252 52 D C 0.051 176.408 176.300 0.094 0.000 1.150 52 D CA 0.124 54.185 54.000 0.102 0.000 0.870 52 D CB 0.505 41.340 40.800 0.057 0.000 1.153 52 D HN 0.467 nan 8.370 nan 0.000 0.457 53 Y N 1.739 122.043 120.300 0.006 0.000 2.680 53 Y HA 0.090 4.640 4.550 0.000 0.000 0.303 53 Y C 2.230 178.133 175.900 0.004 0.000 1.166 53 Y CA 0.682 58.788 58.100 0.011 0.000 1.344 53 Y CB 0.307 38.780 38.460 0.021 0.000 1.002 53 Y HN 0.541 nan 8.280 nan 0.000 0.537 54 G N -1.527 107.343 108.800 0.117 0.000 3.233 54 G HA2 -0.025 3.935 3.960 0.000 0.000 0.234 54 G HA3 -0.025 3.935 3.960 0.000 0.000 0.234 54 G C -0.340 174.575 174.900 0.024 0.000 1.137 54 G CA -0.050 45.086 45.100 0.060 0.000 0.763 54 G HN 0.098 nan 8.290 nan 0.000 0.549 55 D N 0.518 120.923 120.400 0.008 0.000 2.446 55 D HA 0.150 4.791 4.640 0.000 0.000 0.251 55 D C 0.984 177.260 176.300 -0.041 0.000 1.137 55 D CA -0.473 53.519 54.000 -0.015 0.000 0.890 55 D CB 1.200 41.992 40.800 -0.013 0.000 1.071 55 D HN 0.220 nan 8.370 nan 0.000 0.528 56 E N 2.666 122.845 120.200 -0.035 0.000 2.085 56 E HA -0.237 4.113 4.350 0.000 0.000 0.194 56 E C 1.599 178.168 176.600 -0.051 0.000 0.994 56 E CA 1.227 57.599 56.400 -0.047 0.000 0.801 56 E CB 0.274 29.955 29.700 -0.032 0.000 0.743 56 E HN 0.536 nan 8.360 nan 0.000 0.453 57 A N 1.191 123.988 122.820 -0.038 0.000 1.908 57 A HA -0.154 4.166 4.320 0.000 0.000 0.218 57 A C 2.391 179.949 177.584 -0.043 0.000 1.181 57 A CA 1.987 54.003 52.037 -0.034 0.000 0.627 57 A CB -0.784 18.201 19.000 -0.024 0.000 0.818 57 A HN 0.423 nan 8.150 nan 0.000 0.445 58 A N -0.443 122.348 122.820 -0.048 0.000 1.902 58 A HA -0.022 4.299 4.320 0.000 0.000 0.217 58 A C 2.175 179.708 177.584 -0.086 0.000 1.181 58 A CA 1.480 53.484 52.037 -0.055 0.000 0.623 58 A CB -0.576 18.395 19.000 -0.048 0.000 0.818 58 A HN 0.470 nan 8.150 nan 0.000 0.443 59 L N -0.733 120.417 121.223 -0.122 0.000 2.093 59 L HA -0.152 4.188 4.340 0.000 0.000 0.208 59 L C 2.787 179.591 176.870 -0.111 0.000 1.085 59 L CA 1.691 56.429 54.840 -0.170 0.000 0.755 59 L CB -0.747 41.181 42.059 -0.217 0.000 0.904 59 L HN 0.354 nan 8.230 nan 0.000 0.435 60 T N -1.107 113.400 114.554 -0.078 0.000 2.708 60 T HA -0.168 4.182 4.350 0.000 0.000 0.266 60 T C 2.131 176.805 174.700 -0.045 0.000 1.037 60 T CA 1.693 63.760 62.100 -0.054 0.000 1.146 60 T CB -0.132 68.712 68.868 -0.040 0.000 0.865 60 T HN 0.273 nan 8.240 nan 0.000 0.435 61 S N 1.526 117.200 115.700 -0.043 0.000 2.368 61 S HA -0.027 4.443 4.470 0.000 0.000 0.225 61 S C 2.561 177.140 174.600 -0.035 0.000 1.030 61 S CA 0.951 59.132 58.200 -0.033 0.000 0.999 61 S CB -0.558 62.625 63.200 -0.029 0.000 0.844 61 S HN 0.594 nan 8.310 nan 0.000 0.459 62 A N 0.741 123.531 122.820 -0.050 0.000 2.070 62 A HA 0.100 4.420 4.320 0.000 0.000 0.220 62 A C 1.762 179.320 177.584 -0.043 0.000 1.159 62 A CA 0.930 52.938 52.037 -0.049 0.000 0.656 62 A CB -0.450 18.505 19.000 -0.076 0.000 0.800 62 A HN 0.478 nan 8.150 nan 0.000 0.453 63 L N -0.150 121.045 121.223 -0.046 0.000 2.653 63 L HA 0.077 4.418 4.340 0.000 0.000 0.231 63 L C 1.004 177.862 176.870 -0.019 0.000 1.153 63 L CA -0.386 54.433 54.840 -0.034 0.000 0.933 63 L CB 0.012 42.045 42.059 -0.043 0.000 1.175 63 L HN 0.416 nan 8.230 nan 0.000 0.473 64 Q N 1.131 120.920 119.800 -0.017 0.000 2.330 64 Q HA 0.018 4.358 4.340 0.000 0.000 0.279 64 Q C 1.150 177.148 176.000 -0.002 0.000 1.024 64 Q CA 1.245 57.043 55.803 -0.009 0.000 0.900 64 Q CB 0.967 29.700 28.738 -0.009 0.000 1.221 64 Q HN 0.447 nan 8.270 nan 0.000 0.396 65 G N 2.879 111.681 108.800 0.003 0.000 2.175 65 G HA2 -0.258 3.702 3.960 0.000 0.000 0.265 65 G HA3 -0.258 3.702 3.960 0.000 0.000 0.265 65 G C 0.026 174.935 174.900 0.014 0.000 0.979 65 G CA 0.366 45.471 45.100 0.009 0.000 0.663 65 G HN 0.532 nan 8.290 nan 0.000 0.533 66 V N 0.680 120.602 119.914 0.012 0.000 2.432 66 V HA 0.340 4.460 4.120 0.000 0.000 0.271 66 V C 1.375 177.489 176.094 0.033 0.000 1.046 66 V CA 0.763 63.074 62.300 0.019 0.000 0.945 66 V CB 1.577 33.405 31.823 0.008 0.000 0.992 66 V HN 0.519 nan 8.190 nan 0.000 0.471 67 E N 4.319 124.549 120.200 0.049 0.000 2.102 67 E HA 0.076 4.426 4.350 0.000 0.000 0.190 67 E C 0.301 176.967 176.600 0.110 0.000 0.971 67 E CA 0.555 56.999 56.400 0.073 0.000 0.821 67 E CB 0.436 30.181 29.700 0.075 0.000 0.777 67 E HN 0.635 nan 8.360 nan 0.000 0.460 68 K N 0.943 121.404 120.400 0.102 0.000 2.426 68 K HA 0.361 4.681 4.320 0.000 0.000 0.254 68 K C -1.424 175.184 176.600 0.013 0.000 0.936 68 K CA -0.761 55.592 56.287 0.109 0.000 0.801 68 K CB 2.427 35.051 32.500 0.208 0.000 1.139 68 K HN -0.027 nan 8.250 nan 0.000 0.424 69 L N 3.914 125.097 121.223 -0.066 0.000 2.333 69 L HA 0.476 4.817 4.340 0.000 0.000 0.280 69 L C -1.638 175.160 176.870 -0.121 0.000 1.004 69 L CA -0.881 53.917 54.840 -0.070 0.000 0.820 69 L CB 1.407 43.434 42.059 -0.054 0.000 1.247 69 L HN 0.576 nan 8.230 nan 0.000 0.416 70 L N 6.038 127.222 121.223 -0.064 0.000 2.262 70 L HA 0.513 4.853 4.340 0.000 0.000 0.288 70 L C -1.245 175.622 176.870 -0.006 0.000 1.035 70 L CA -0.358 54.451 54.840 -0.052 0.000 0.820 70 L CB 1.210 43.256 42.059 -0.022 0.000 1.204 70 L HN 0.707 nan 8.230 nan 0.000 0.424 71 L N 7.190 128.423 121.223 0.017 0.000 2.270 71 L HA 0.504 4.845 4.340 0.000 0.000 0.286 71 L C -0.628 176.285 176.870 0.072 0.000 1.059 71 L CA 0.075 54.949 54.840 0.057 0.000 0.839 71 L CB 0.245 42.333 42.059 0.048 0.000 1.221 71 L HN 0.515 nan 8.230 nan 0.000 0.431 72 I N 4.494 125.087 120.570 0.039 0.000 2.325 72 I HA 0.259 4.429 4.170 0.000 0.000 0.291 72 I C 0.873 177.022 176.117 0.054 0.000 1.019 72 I CA -0.346 60.960 61.300 0.010 0.000 1.302 72 I CB 1.124 39.138 38.000 0.024 0.000 1.401 72 I HN 0.750 nan 8.210 nan 0.000 0.485 83 Q N -1.410 118.366 119.800 -0.040 0.000 2.083 83 Q HA -0.087 4.253 4.340 0.000 0.000 0.198 83 Q C 1.847 177.969 176.000 0.203 0.000 0.969 83 Q CA 2.865 58.727 55.803 0.097 0.000 0.838 83 Q CB -1.333 27.471 28.738 0.110 0.000 0.900 83 Q HN 0.878 nan 8.270 nan 0.000 0.436 84 H N -0.803 118.281 119.070 0.023 0.000 2.456 84 H HA -0.016 4.541 4.556 0.000 0.000 0.296 84 H C 2.423 177.716 175.328 -0.058 0.000 1.079 84 H CA 0.949 56.983 56.048 -0.023 0.000 1.322 84 H CB 0.241 29.942 29.762 -0.102 0.000 1.388 84 H HN 0.480 nan 8.280 nan 0.000 0.538 85 R N 1.400 121.938 120.500 0.063 0.000 2.081 85 R HA -0.126 4.214 4.340 0.000 0.000 0.235 85 R C 1.671 177.971 176.300 -0.001 0.000 1.131 85 R CA 1.744 57.846 56.100 0.003 0.000 0.960 85 R CB -0.062 30.230 30.300 -0.014 0.000 0.856 85 R HN 0.424 nan 8.270 nan 0.000 0.436 86 N N -0.542 118.166 118.700 0.014 0.000 2.120 86 N HA -0.145 4.596 4.740 0.000 0.000 0.188 86 N C 1.747 177.239 175.510 -0.030 0.000 1.024 86 N CA 1.272 54.318 53.050 -0.007 0.000 0.852 86 N CB 0.060 38.549 38.487 0.003 0.000 1.003 86 N HN 0.010 nan 8.380 nan 0.000 0.424 87 V N 1.673 121.581 119.914 -0.010 0.000 2.295 87 V HA -0.199 3.922 4.120 0.000 0.000 0.246 87 V C 2.097 178.160 176.094 -0.052 0.000 1.049 87 V CA 1.441 63.714 62.300 -0.046 0.000 1.024 87 V CB -0.420 31.407 31.823 0.007 0.000 0.648 87 V HN 0.298 nan 8.190 nan 0.000 0.447 88 I N 0.330 120.870 120.570 -0.049 0.000 2.252 88 I HA -0.200 3.970 4.170 0.000 0.000 0.245 88 I C 2.363 178.449 176.117 -0.051 0.000 1.102 88 I CA 1.342 62.602 61.300 -0.067 0.000 1.385 88 I CB -0.525 37.419 38.000 -0.095 0.000 1.064 88 I HN 0.343 nan 8.210 nan 0.000 0.414 89 N N 1.185 119.859 118.700 -0.043 0.000 2.166 89 N HA -0.120 4.621 4.740 0.000 0.000 0.186 89 N C 1.883 177.372 175.510 -0.035 0.000 1.019 89 N CA 1.589 54.617 53.050 -0.035 0.000 0.856 89 N CB -0.312 38.157 38.487 -0.030 0.000 0.993 89 N HN 0.352 nan 8.380 nan 0.000 0.426 90 A N 0.785 123.578 122.820 -0.044 0.000 1.930 90 A HA 0.083 4.404 4.320 0.000 0.000 0.217 90 A C 2.330 179.889 177.584 -0.041 0.000 1.175 90 A CA 1.710 53.718 52.037 -0.049 0.000 0.627 90 A CB -0.691 18.265 19.000 -0.073 0.000 0.815 90 A HN 0.299 nan 8.150 nan 0.000 0.443 91 A N -0.134 122.661 122.820 -0.042 0.000 1.933 91 A HA -0.138 4.182 4.320 0.000 0.000 0.218 91 A C 2.100 179.675 177.584 -0.015 0.000 1.175 91 A CA 1.767 53.786 52.037 -0.030 0.000 0.628 91 A CB -0.377 18.603 19.000 -0.034 0.000 0.814 91 A HN 0.540 nan 8.150 nan 0.000 0.444 92 K N -0.347 120.042 120.400 -0.018 0.000 2.025 92 K HA -0.036 4.285 4.320 0.000 0.000 0.207 92 K C 2.287 178.883 176.600 -0.007 0.000 1.049 92 K CA 1.141 57.423 56.287 -0.008 0.000 0.933 92 K CB -0.299 32.193 32.500 -0.013 0.000 0.714 92 K HN 0.426 nan 8.250 nan 0.000 0.438 93 A N 1.173 123.985 122.820 -0.013 0.000 1.969 93 A HA -0.044 4.276 4.320 0.000 0.000 0.218 93 A C 2.210 179.788 177.584 -0.010 0.000 1.169 93 A CA 1.691 53.721 52.037 -0.012 0.000 0.635 93 A CB -0.434 18.555 19.000 -0.017 0.000 0.810 93 A HN 0.328 nan 8.150 nan 0.000 0.445 94 A N -1.926 120.887 122.820 -0.012 0.000 2.169 94 A HA 0.411 4.732 4.320 0.000 0.000 0.212 94 A C 1.736 179.321 177.584 0.001 0.000 1.153 94 A CA 1.228 53.260 52.037 -0.009 0.000 0.756 94 A CB -0.720 18.271 19.000 -0.015 0.000 0.813 94 A HN 1.871 nan 8.150 nan 0.000 0.471 95 G N -1.088 107.715 108.800 0.006 0.000 2.132 95 G HA2 -0.163 3.797 3.960 0.000 0.000 0.228 95 G HA3 -0.163 3.797 3.960 0.000 0.000 0.228 95 G C 0.125 175.041 174.900 0.026 0.000 1.000 95 G CA -0.011 45.098 45.100 0.016 0.000 0.693 95 G HN 0.731 nan 8.290 nan 0.000 0.515 96 V N 0.838 120.766 119.914 0.025 0.000 2.694 96 V HA 0.144 4.264 4.120 0.000 0.000 0.306 96 V C 1.553 177.688 176.094 0.068 0.000 1.054 96 V CA 0.796 63.120 62.300 0.039 0.000 1.161 96 V CB 1.246 33.082 31.823 0.022 0.000 0.916 96 V HN 0.331 nan 8.190 nan 0.000 0.490 97 K N 3.548 124.009 120.400 0.102 0.000 2.334 97 K HA 0.225 4.545 4.320 0.000 0.000 0.195 97 K C -0.149 176.598 176.600 0.244 0.000 1.045 97 K CA 0.528 56.896 56.287 0.134 0.000 1.004 97 K CB 0.450 33.017 32.500 0.111 0.000 0.837 97 K HN 0.524 nan 8.250 nan 0.000 0.510 98 F N 0.908 120.888 119.950 0.050 0.000 2.588 98 F HA 0.460 4.987 4.527 0.000 0.000 0.314 98 F C -1.690 174.159 175.800 0.082 0.000 1.134 98 F CA -1.692 56.349 58.000 0.069 0.000 0.961 98 F CB 1.122 40.158 39.000 0.060 0.000 1.239 98 F HN -0.214 nan 8.300 nan 0.000 0.448 99 I N 5.277 125.676 120.570 -0.286 0.000 2.436 99 I HA 0.706 4.876 4.170 0.000 0.000 0.289 99 I C -0.640 175.166 176.117 -0.518 0.000 1.010 99 I CA -0.974 60.107 61.300 -0.366 0.000 1.098 99 I CB 1.916 39.864 38.000 -0.087 0.000 1.266 99 I HN 0.804 nan 8.210 nan 0.000 0.434 100 A N 6.008 128.529 122.820 -0.498 0.000 2.318 100 A HA 0.686 5.006 4.320 0.000 0.000 0.324 100 A C -1.627 175.959 177.584 0.004 0.000 1.170 100 A CA -0.365 51.526 52.037 -0.242 0.000 0.810 100 A CB 0.943 19.791 19.000 -0.254 0.000 1.198 100 A HN 0.624 nan 8.150 nan 0.000 0.484 101 Y N 1.876 122.153 120.300 -0.039 0.000 2.425 101 Y HA 0.530 5.080 4.550 0.000 0.000 0.344 101 Y C 0.380 176.285 175.900 0.007 0.000 0.969 101 Y CA -0.615 57.465 58.100 -0.033 0.000 1.052 101 Y CB 1.927 40.368 38.460 -0.031 0.000 1.215 101 Y HN 0.707 nan 8.280 nan 0.000 0.451 102 T N 2.197 116.321 114.554 -0.717 0.000 2.782 102 T HA 0.432 4.782 4.350 0.000 0.000 0.298 102 T C 0.202 174.310 174.700 -0.986 0.000 0.944 102 T CA -0.289 61.448 62.100 -0.605 0.000 1.001 102 T CB 0.647 69.324 68.868 -0.318 0.000 0.932 102 T HN 0.571 nan 8.240 nan 0.000 0.524 103 S N 2.732 118.026 115.700 -0.676 0.000 2.561 103 S HA 0.767 5.237 4.470 0.000 0.000 0.282 103 S C -0.656 173.476 174.600 -0.779 0.000 1.123 103 S CA -0.905 56.945 58.200 -0.584 0.000 1.011 103 S CB 0.682 63.822 63.200 -0.100 0.000 1.244 103 S HN 0.751 nan 8.310 nan 0.000 0.503 104 L N 1.852 122.655 121.223 -0.700 0.000 2.365 104 L HA 0.633 4.973 4.340 0.000 0.000 0.273 104 L C -0.940 175.809 176.870 -0.200 0.000 1.000 104 L CA -0.718 53.846 54.840 -0.461 0.000 0.819 104 L CB 1.392 43.231 42.059 -0.366 0.000 1.284 104 L HN 0.650 nan 8.230 nan 0.000 0.418 105 L N 5.943 127.079 121.223 -0.144 0.000 2.678 105 L HA 0.037 4.377 4.340 0.000 0.000 0.285 105 L C 0.329 177.165 176.870 -0.057 0.000 1.233 105 L CA 0.893 55.650 54.840 -0.139 0.000 0.920 105 L CB -0.574 41.453 42.059 -0.053 0.000 1.176 105 L HN 0.749 nan 8.230 nan 0.000 0.495 106 H N 3.435 122.507 119.070 0.003 0.000 2.557 106 H HA -0.264 4.293 4.556 0.000 0.000 0.319 106 H C 1.548 176.891 175.328 0.025 0.000 1.102 106 H CA 0.671 56.729 56.048 0.016 0.000 1.126 106 H CB -1.359 28.410 29.762 0.013 0.000 1.498 106 H HN 0.819 nan 8.280 nan 0.000 0.411 107 A N 0.541 123.412 122.820 0.085 0.000 1.903 107 A HA -0.249 4.071 4.320 0.000 0.000 0.219 107 A C 2.258 179.906 177.584 0.106 0.000 1.191 107 A CA 2.015 54.107 52.037 0.092 0.000 0.638 107 A CB -0.080 18.976 19.000 0.093 0.000 0.823 107 A HN 0.460 nan 8.150 nan 0.000 0.451 108 D N -0.988 119.476 120.400 0.106 0.000 2.178 108 D HA -0.104 4.536 4.640 0.000 0.000 0.201 108 D C 1.950 178.296 176.300 0.077 0.000 0.980 108 D CA 2.014 56.067 54.000 0.089 0.000 0.842 108 D CB -0.245 40.605 40.800 0.084 0.000 0.948 108 D HN 0.685 nan 8.370 nan 0.000 0.472 109 T N -3.197 111.409 114.554 0.086 0.000 3.044 109 T HA 0.108 4.458 4.350 0.000 0.000 0.260 109 T C 0.881 175.614 174.700 0.055 0.000 1.019 109 T CA -0.354 61.781 62.100 0.058 0.000 0.921 109 T CB 0.391 69.281 68.868 0.035 0.000 1.053 109 T HN -0.124 nan 8.240 nan 0.000 0.533 110 S N 2.741 118.488 115.700 0.080 0.000 2.549 110 S HA 0.197 4.667 4.470 0.000 0.000 0.286 110 S C -1.471 173.157 174.600 0.046 0.000 1.314 110 S CA -0.952 57.289 58.200 0.068 0.000 1.062 110 S CB 0.793 64.043 63.200 0.082 0.000 0.865 110 S HN 0.156 nan 8.310 nan 0.000 0.498 111 P HA 0.145 nan 4.420 nan 0.000 0.231 111 P C -0.496 176.816 177.300 0.021 0.000 1.168 111 P CA 0.217 63.327 63.100 0.017 0.000 0.779 111 P CB 0.093 31.794 31.700 0.002 0.000 0.844 112 L N -0.267 120.969 121.223 0.022 0.000 2.410 112 L HA 0.219 4.559 4.340 0.000 0.000 0.273 112 L C 1.975 178.884 176.870 0.064 0.000 1.152 112 L CA 0.464 55.323 54.840 0.033 0.000 0.855 112 L CB -0.253 41.822 42.059 0.026 0.000 1.129 112 L HN -0.037 nan 8.230 nan 0.000 0.463 113 G N 3.445 112.282 108.800 0.063 0.000 2.470 113 G HA2 -0.158 3.803 3.960 0.000 0.000 0.220 113 G HA3 -0.158 3.803 3.960 0.000 0.000 0.220 113 G C 1.307 176.257 174.900 0.083 0.000 1.121 113 G CA 0.244 45.382 45.100 0.063 0.000 0.766 113 G HN 0.590 nan 8.290 nan 0.000 0.553 114 L N 0.414 121.709 121.223 0.120 0.000 2.362 114 L HA -0.005 4.336 4.340 0.000 0.000 0.219 114 L C 3.206 180.213 176.870 0.228 0.000 1.134 114 L CA 0.546 55.481 54.840 0.159 0.000 0.807 114 L CB -0.201 41.996 42.059 0.230 0.000 0.927 114 L HN 0.316 nan 8.230 nan 0.000 0.447 115 A N -0.113 122.825 122.820 0.197 0.000 1.969 115 A HA -0.195 4.125 4.320 0.000 0.000 0.218 115 A C 1.843 179.534 177.584 0.179 0.000 1.169 115 A CA 1.469 53.637 52.037 0.219 0.000 0.635 115 A CB -0.313 18.770 19.000 0.139 0.000 0.810 115 A HN 0.354 nan 8.150 nan 0.000 0.445 116 D N 0.259 120.723 120.400 0.107 0.000 2.127 116 D HA -0.219 4.421 4.640 0.000 0.000 0.190 116 D C 1.772 178.100 176.300 0.047 0.000 1.000 116 D CA 1.858 55.896 54.000 0.064 0.000 0.839 116 D CB -0.540 40.281 40.800 0.035 0.000 0.955 116 D HN 0.650 nan 8.370 nan 0.000 0.446 117 E N -0.500 119.700 120.200 0.001 0.000 2.110 117 E HA -0.171 4.179 4.350 0.000 0.000 0.193 117 E C 2.106 178.697 176.600 -0.015 0.000 0.988 117 E CA 0.774 57.135 56.400 -0.064 0.000 0.804 117 E CB -0.138 29.463 29.700 -0.164 0.000 0.745 117 E HN 0.512 nan 8.360 nan 0.000 0.458 118 H N 0.243 119.394 119.070 0.136 0.000 2.357 118 H HA -0.056 4.501 4.556 0.000 0.000 0.301 118 H C 2.119 177.546 175.328 0.165 0.000 1.082 118 H CA 1.265 57.453 56.048 0.234 0.000 1.342 118 H CB 0.054 29.939 29.762 0.205 0.000 1.389 118 H HN 0.091 nan 8.280 nan 0.000 0.511 119 I N 0.749 121.453 120.570 0.223 0.000 2.208 119 I HA -0.263 3.907 4.170 0.000 0.000 0.245 119 I C 2.072 178.229 176.117 0.068 0.000 1.097 119 I CA 1.403 62.783 61.300 0.133 0.000 1.363 119 I CB -0.246 37.814 38.000 0.099 0.000 1.051 119 I HN 0.395 nan 8.210 nan 0.000 0.413 120 E N 0.193 120.418 120.200 0.043 0.000 2.085 120 E HA -0.208 4.142 4.350 0.000 0.000 0.194 120 E C 2.128 178.705 176.600 -0.039 0.000 0.994 120 E CA 1.939 58.336 56.400 -0.005 0.000 0.801 120 E CB -0.136 29.550 29.700 -0.023 0.000 0.743 120 E HN 0.491 nan 8.360 nan 0.000 0.453 121 T N 0.935 115.465 114.554 -0.041 0.000 2.812 121 T HA -0.104 4.246 4.350 0.000 0.000 0.264 121 T C 1.585 176.128 174.700 -0.262 0.000 1.042 121 T CA 0.940 62.929 62.100 -0.184 0.000 1.140 121 T CB -0.125 68.543 68.868 -0.332 0.000 0.870 121 T HN 0.210 nan 8.240 nan 0.000 0.445 122 E N 1.171 121.306 120.200 -0.109 0.000 2.110 122 E HA -0.130 4.220 4.350 0.000 0.000 0.193 122 E C 2.756 179.277 176.600 -0.132 0.000 0.988 122 E CA 1.449 57.803 56.400 -0.078 0.000 0.804 122 E CB -0.224 29.533 29.700 0.095 0.000 0.745 122 E HN 0.568 nan 8.360 nan 0.000 0.458 123 K N 1.227 121.580 120.400 -0.078 0.000 2.057 123 K HA -0.099 4.221 4.320 0.000 0.000 0.206 123 K C 1.877 178.405 176.600 -0.120 0.000 1.050 123 K CA 1.569 57.816 56.287 -0.068 0.000 0.935 123 K CB -0.829 31.652 32.500 -0.032 0.000 0.715 123 K HN 0.080 nan 8.250 nan 0.000 0.439 124 M N 0.255 119.766 119.600 -0.148 0.000 2.117 124 M HA -0.032 4.448 4.480 0.000 0.000 0.262 124 M C 2.491 178.653 176.300 -0.230 0.000 1.065 124 M CA 1.535 56.741 55.300 -0.156 0.000 1.114 124 M CB -0.571 31.940 32.600 -0.149 0.000 1.361 124 M HN 0.220 nan 8.290 nan 0.000 0.408 125 L N 0.193 121.185 121.223 -0.384 0.000 2.056 125 L HA -0.139 4.201 4.340 0.000 0.000 0.207 125 L C 2.947 179.430 176.870 -0.644 0.000 1.078 125 L CA 1.122 55.581 54.840 -0.635 0.000 0.749 125 L CB -0.907 40.508 42.059 -1.072 0.000 0.901 125 L HN 0.309 nan 8.230 nan 0.000 0.433 126 A N -0.325 122.206 122.820 -0.481 0.000 1.940 126 A HA -0.219 4.101 4.320 0.000 0.000 0.219 126 A C 1.806 179.381 177.584 -0.014 0.000 1.176 126 A CA 1.983 53.968 52.037 -0.086 0.000 0.631 126 A CB -0.396 18.622 19.000 0.030 0.000 0.814 126 A HN 0.384 nan 8.150 nan 0.000 0.446 127 D N -0.565 119.796 120.400 -0.065 0.000 2.348 127 D HA -0.028 4.612 4.640 0.000 0.000 0.211 127 D C 2.185 178.468 176.300 -0.029 0.000 0.998 127 D CA 1.106 55.088 54.000 -0.030 0.000 0.873 127 D CB -0.053 40.725 40.800 -0.035 0.000 0.925 127 D HN 0.591 nan 8.370 nan 0.000 0.524 128 S N -0.211 115.456 115.700 -0.055 0.000 2.423 128 S HA 0.033 4.503 4.470 0.000 0.000 0.231 128 S C 1.948 176.553 174.600 0.008 0.000 1.014 128 S CA 1.198 59.376 58.200 -0.037 0.000 0.965 128 S CB -0.154 63.004 63.200 -0.071 0.000 0.785 128 S HN 0.283 nan 8.310 nan 0.000 0.495 129 G N 0.830 109.654 108.800 0.041 0.000 2.179 129 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 129 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 129 G C 0.051 175.003 174.900 0.088 0.000 0.977 129 G CA 0.322 45.458 45.100 0.061 0.000 0.641 129 G HN 0.610 nan 8.290 nan 0.000 0.533 130 I N 1.377 122.010 120.570 0.105 0.000 2.396 130 I HA 0.360 4.530 4.170 0.000 0.000 0.292 130 I C 1.128 177.401 176.117 0.260 0.000 0.999 130 I CA -1.101 60.284 61.300 0.141 0.000 1.310 130 I CB 1.660 39.723 38.000 0.105 0.000 1.404 130 I HN -0.122 nan 8.210 nan 0.000 0.496 131 V N 7.266 127.323 119.914 0.238 0.000 2.599 131 V HA -0.033 4.088 4.120 0.000 0.000 0.300 131 V C -0.396 175.974 176.094 0.461 0.000 1.034 131 V CA 0.541 62.995 62.300 0.258 0.000 1.115 131 V CB -0.304 31.612 31.823 0.155 0.000 0.934 131 V HN 0.649 nan 8.190 nan 0.000 0.485 132 Y N 1.974 122.428 120.300 0.257 0.000 2.625 132 Y HA 0.820 5.371 4.550 0.000 0.000 0.338 132 Y C -0.595 175.480 175.900 0.291 0.000 1.123 132 Y CA -1.246 57.009 58.100 0.259 0.000 1.046 132 Y CB 1.823 40.334 38.460 0.085 0.000 1.299 132 Y HN 0.357 nan 8.280 nan 0.000 0.464 133 T N 2.955 117.698 114.554 0.314 0.000 2.886 133 T HA 0.561 4.911 4.350 0.000 0.000 0.292 133 T C -1.135 173.697 174.700 0.220 0.000 1.012 133 T CA -0.689 61.511 62.100 0.166 0.000 0.982 133 T CB 1.185 70.239 68.868 0.310 0.000 1.018 133 T HN 0.651 nan 8.240 nan 0.000 0.451 134 L N 3.589 124.904 121.223 0.152 0.000 2.272 134 L HA 0.512 4.852 4.340 0.000 0.000 0.289 134 L C -0.441 176.503 176.870 0.122 0.000 1.032 134 L CA -0.777 54.178 54.840 0.192 0.000 0.810 134 L CB 0.942 43.126 42.059 0.208 0.000 1.205 134 L HN 0.430 nan 8.230 nan 0.000 0.422 135 L N 4.975 126.247 121.223 0.083 0.000 2.352 135 L HA 0.350 4.690 4.340 0.000 0.000 0.272 135 L C 0.475 177.319 176.870 -0.042 0.000 1.109 135 L CA -0.233 54.650 54.840 0.071 0.000 0.952 135 L CB 0.080 42.161 42.059 0.035 0.000 1.314 135 L HN 0.500 nan 8.230 nan 0.000 0.427 136 R N 2.236 122.722 120.500 -0.024 0.000 2.609 136 R HA 0.119 4.459 4.340 0.000 0.000 0.271 136 R C -0.347 175.874 176.300 -0.133 0.000 1.403 136 R CA -0.426 55.605 56.100 -0.116 0.000 1.138 136 R CB -0.197 30.038 30.300 -0.109 0.000 1.142 136 R HN 0.481 nan 8.270 nan 0.000 0.559 137 N N 0.945 119.510 118.700 -0.224 0.000 2.513 137 N HA 0.056 4.796 4.740 0.000 0.000 0.268 137 N C 0.610 175.935 175.510 -0.308 0.000 1.180 137 N CA 0.220 53.066 53.050 -0.342 0.000 0.948 137 N CB 1.319 39.422 38.487 -0.640 0.000 1.083 137 N HN 0.504 nan 8.380 nan 0.000 0.455 138 G N 0.502 109.218 108.800 -0.140 0.000 2.494 138 G HA2 0.094 4.054 3.960 0.000 0.000 0.270 138 G HA3 0.094 4.054 3.960 0.000 0.000 0.270 138 G C -0.434 174.511 174.900 0.074 0.000 1.423 138 G CA -0.695 44.453 45.100 0.080 0.000 1.055 138 G HN 0.479 nan 8.290 nan 0.000 0.536 139 W N -0.342 120.944 121.300 -0.023 0.000 2.184 139 W HA 0.364 5.025 4.660 0.001 0.000 0.338 139 W C -0.546 176.126 176.519 0.254 0.000 1.257 139 W CA -0.584 56.744 57.345 -0.028 0.000 1.243 139 W CB 0.486 29.981 29.460 0.059 0.000 1.122 139 W HN 0.335 nan 8.180 nan 0.000 0.585 140 Y N 2.054 122.347 120.300 -0.012 0.000 2.313 140 Y HA -0.030 4.520 4.550 0.001 0.000 0.332 140 Y C 1.558 177.606 175.900 0.247 0.000 1.071 140 Y CA -0.678 57.492 58.100 0.118 0.000 1.169 140 Y CB 1.335 39.740 38.460 -0.091 0.000 1.192 140 Y HN 0.343 nan 8.280 nan 0.000 0.487 141 S N 1.944 117.937 115.700 0.488 0.000 2.383 141 S HA -0.211 4.259 4.470 0.000 0.000 0.229 141 S C 1.481 176.311 174.600 0.384 0.000 1.030 141 S CA 1.509 60.015 58.200 0.509 0.000 1.002 141 S CB -0.177 63.227 63.200 0.340 0.000 0.829 141 S HN 0.725 nan 8.310 nan 0.000 0.467 142 E N 1.650 122.000 120.200 0.249 0.000 2.209 142 E HA -0.112 4.238 4.350 0.000 0.000 0.196 142 E C 1.647 178.354 176.600 0.179 0.000 0.993 142 E CA 0.943 57.441 56.400 0.165 0.000 0.819 142 E CB -0.400 29.346 29.700 0.077 0.000 0.745 142 E HN 0.595 nan 8.360 nan 0.000 0.477 143 N N -0.773 118.026 118.700 0.164 0.000 2.104 143 N HA -0.178 4.562 4.740 0.000 0.000 0.190 143 N C 1.262 176.852 175.510 0.134 0.000 1.024 143 N CA 1.018 54.077 53.050 0.015 0.000 0.853 143 N CB -0.134 38.137 38.487 -0.360 0.000 1.008 143 N HN 0.172 nan 8.380 nan 0.000 0.424 144 Y N 0.864 121.439 120.300 0.459 0.000 2.314 144 Y HA 0.142 4.692 4.550 0.000 0.000 0.294 144 Y C 1.920 178.086 175.900 0.444 0.000 1.119 144 Y CA 0.390 58.812 58.100 0.538 0.000 1.179 144 Y CB -0.168 38.645 38.460 0.589 0.000 1.025 144 Y HN -0.001 nan 8.280 nan 0.000 0.541 145 L N -0.737 120.742 121.223 0.426 0.000 2.362 145 L HA -0.143 4.198 4.340 0.000 0.000 0.219 145 L C 2.430 179.432 176.870 0.220 0.000 1.134 145 L CA 0.777 55.780 54.840 0.271 0.000 0.807 145 L CB -0.695 41.454 42.059 0.150 0.000 0.927 145 L HN 0.188 nan 8.230 nan 0.000 0.447 146 A N -0.750 122.196 122.820 0.209 0.000 2.070 146 A HA -0.123 4.197 4.320 0.000 0.000 0.220 146 A C 2.325 179.990 177.584 0.136 0.000 1.159 146 A CA 1.696 53.813 52.037 0.133 0.000 0.656 146 A CB -0.233 18.829 19.000 0.103 0.000 0.800 146 A HN 0.363 nan 8.150 nan 0.000 0.453 147 S N -0.935 114.895 115.700 0.216 0.000 2.540 147 S HA 0.374 4.844 4.470 0.000 0.000 0.218 147 S C 1.890 176.596 174.600 0.177 0.000 0.977 147 S CA 0.350 58.627 58.200 0.130 0.000 0.918 147 S CB 0.212 63.414 63.200 0.005 0.000 0.806 147 S HN 0.722 nan 8.310 nan 0.000 0.496 148 A N 2.991 125.988 122.820 0.294 0.000 1.908 148 A HA -0.002 4.318 4.320 0.000 0.000 0.218 148 A C -0.282 177.397 177.584 0.159 0.000 1.181 148 A CA 1.399 53.608 52.037 0.287 0.000 0.627 148 A CB -1.702 17.413 19.000 0.191 0.000 0.818 148 A HN 0.340 nan 8.150 nan 0.000 0.445 149 P HA -0.141 nan 4.420 nan 0.000 0.215 149 P C 1.788 179.125 177.300 0.062 0.000 1.157 149 P CA 2.027 65.157 63.100 0.050 0.000 0.868 149 P CB -0.112 31.601 31.700 0.021 0.000 0.788 150 A N -0.145 122.705 122.820 0.050 0.000 1.933 150 A HA -0.097 4.223 4.320 0.000 0.000 0.218 150 A C 2.308 179.920 177.584 0.047 0.000 1.175 150 A CA 2.016 54.072 52.037 0.032 0.000 0.628 150 A CB -1.614 17.388 19.000 0.003 0.000 0.814 150 A HN 0.185 nan 8.150 nan 0.000 0.444 151 A N -0.338 122.526 122.820 0.073 0.000 1.933 151 A HA -0.012 4.308 4.320 0.000 0.000 0.218 151 A C 2.130 179.805 177.584 0.152 0.000 1.175 151 A CA 1.449 53.567 52.037 0.136 0.000 0.628 151 A CB -0.528 18.671 19.000 0.332 0.000 0.814 151 A HN 0.472 nan 8.150 nan 0.000 0.444 152 L N -0.961 120.351 121.223 0.148 0.000 2.156 152 L HA -0.090 4.251 4.340 0.000 0.000 0.208 152 L C 3.113 180.044 176.870 0.102 0.000 1.095 152 L CA 1.286 56.210 54.840 0.140 0.000 0.770 152 L CB -0.643 41.512 42.059 0.159 0.000 0.914 152 L HN 0.593 nan 8.230 nan 0.000 0.439 153 E N -0.785 119.463 120.200 0.081 0.000 2.152 153 E HA -0.217 4.133 4.350 0.000 0.000 0.192 153 E C 1.880 178.512 176.600 0.053 0.000 0.983 153 E CA 1.552 57.988 56.400 0.060 0.000 0.818 153 E CB -1.257 28.471 29.700 0.046 0.000 0.758 153 E HN 0.813 nan 8.360 nan 0.000 0.467 154 H N -1.870 117.234 119.070 0.057 0.000 2.652 154 H HA 0.564 5.120 4.556 0.000 0.000 0.274 154 H C 2.117 177.480 175.328 0.058 0.000 1.021 154 H CA 0.781 56.858 56.048 0.049 0.000 1.187 154 H CB 0.245 30.030 29.762 0.039 0.000 1.505 154 H HN 1.117 nan 8.280 nan 0.000 0.530 155 G N -0.458 108.388 108.800 0.076 0.000 2.166 155 G HA2 -0.097 3.863 3.960 0.000 0.000 0.260 155 G HA3 -0.097 3.863 3.960 0.000 0.000 0.260 155 G C 0.459 175.418 174.900 0.098 0.000 0.986 155 G CA 1.022 46.172 45.100 0.083 0.000 0.683 155 G HN 1.527 nan 8.290 nan 0.000 0.527 156 V N -0.523 119.458 119.914 0.111 0.000 2.733 156 V HA 0.780 4.900 4.120 0.000 0.000 0.306 156 V C -1.334 174.870 176.094 0.184 0.000 1.084 156 V CA -1.341 61.037 62.300 0.131 0.000 0.905 156 V CB 1.834 33.698 31.823 0.070 0.000 1.010 156 V HN 0.697 nan 8.190 nan 0.000 0.424 157 F N 8.003 128.031 119.950 0.131 0.000 2.426 157 F HA 0.724 5.251 4.527 0.000 0.000 0.348 157 F C 0.011 175.939 175.800 0.212 0.000 1.124 157 F CA -0.854 57.262 58.000 0.194 0.000 1.008 157 F CB 1.219 40.354 39.000 0.226 0.000 1.139 157 F HN 0.639 nan 8.300 nan 0.000 0.452 158 I N 3.137 123.727 120.570 0.034 0.000 2.676 158 I HA 1.045 5.215 4.170 0.000 0.000 0.309 158 I C 0.046 176.144 176.117 -0.031 0.000 0.990 158 I CA -0.509 60.805 61.300 0.024 0.000 1.168 158 I CB 1.615 39.622 38.000 0.012 0.000 1.343 158 I HN 0.706 nan 8.210 nan 0.000 0.482 159 G N 2.438 111.030 108.800 -0.346 0.000 2.428 159 G HA2 0.576 4.536 3.960 0.000 0.000 0.304 159 G HA3 0.576 4.536 3.960 0.000 0.000 0.304 159 G C -1.157 173.363 174.900 -0.632 0.000 1.303 159 G CA -0.195 44.360 45.100 -0.910 0.000 0.825 159 G HN 1.040 nan 8.290 nan 0.000 0.484 160 A N -1.368 121.227 122.820 -0.375 0.000 2.543 160 A HA 0.702 5.023 4.320 0.000 0.000 0.279 160 A C 1.211 178.824 177.584 0.048 0.000 0.917 160 A CA 1.360 53.367 52.037 -0.049 0.000 1.036 160 A CB 0.041 19.098 19.000 0.095 0.000 1.227 160 A HN 1.944 nan 8.150 nan 0.000 0.503 161 A N -0.798 122.062 122.820 0.067 0.000 2.218 161 A HA 0.471 4.792 4.320 0.000 0.000 0.209 161 A C 1.841 179.424 177.584 -0.002 0.000 1.168 161 A CA 1.314 53.351 52.037 -0.001 0.000 0.804 161 A CB -0.724 18.216 19.000 -0.099 0.000 0.834 161 A HN 2.031 nan 8.150 nan 0.000 0.482 162 G N -0.444 108.419 108.800 0.106 0.000 2.651 162 G HA2 -0.357 3.603 3.960 0.000 0.000 0.315 162 G HA3 -0.357 3.603 3.960 0.000 0.000 0.315 162 G C 0.733 175.655 174.900 0.036 0.000 1.258 162 G CA 1.145 46.305 45.100 0.099 0.000 1.002 162 G HN 1.179 nan 8.290 nan 0.000 0.551 163 D N 1.215 121.601 120.400 -0.022 0.000 2.368 163 D HA 0.575 5.215 4.640 0.000 0.000 0.218 163 D C 1.347 177.572 176.300 -0.125 0.000 1.112 163 D CA 1.153 55.113 54.000 -0.067 0.000 0.834 163 D CB -0.150 40.619 40.800 -0.052 0.000 0.953 163 D HN 1.377 nan 8.370 nan 0.000 0.505 164 G N 0.543 109.263 108.800 -0.133 0.000 2.414 164 G HA2 0.344 4.305 3.960 0.000 0.000 0.236 164 G HA3 0.344 4.305 3.960 0.000 0.000 0.236 164 G C 0.095 174.861 174.900 -0.224 0.000 1.293 164 G CA -0.257 44.743 45.100 -0.166 0.000 0.869 164 G HN 0.402 nan 8.290 nan 0.000 0.556 165 K N 1.335 121.596 120.400 -0.232 0.000 2.211 165 K HA 0.340 4.660 4.320 0.000 0.000 0.275 165 K C -0.322 176.156 176.600 -0.204 0.000 1.024 165 K CA -0.274 55.870 56.287 -0.238 0.000 0.887 165 K CB 1.860 34.172 32.500 -0.314 0.000 1.084 165 K HN 0.341 nan 8.250 nan 0.000 0.463 166 I N 2.560 122.838 120.570 -0.486 0.000 2.330 166 I HA 0.174 4.344 4.170 0.000 0.000 0.286 166 I C 0.225 175.981 176.117 -0.602 0.000 1.025 166 I CA -0.509 60.416 61.300 -0.626 0.000 1.197 166 I CB 1.537 38.862 38.000 -1.126 0.000 1.358 166 I HN 0.621 nan 8.210 nan 0.000 0.467 167 A N 5.468 128.178 122.820 -0.183 0.000 3.056 167 A HA 0.389 4.709 4.320 0.000 0.000 0.274 167 A C 0.722 178.337 177.584 0.051 0.000 1.661 167 A CA -0.387 51.610 52.037 -0.066 0.000 1.363 167 A CB -0.557 18.392 19.000 -0.085 0.000 1.139 167 A HN 0.743 nan 8.150 nan 0.000 0.598 168 S N 0.658 116.423 115.700 0.107 0.000 2.614 168 S HA 0.822 5.292 4.470 0.000 0.000 0.265 168 S C 0.131 174.922 174.600 0.319 0.000 1.303 168 S CA 0.098 58.519 58.200 0.368 0.000 1.000 168 S CB 1.480 65.057 63.200 0.629 0.000 0.935 168 S HN 1.763 nan 8.310 nan 0.000 0.551 169 A N 0.902 123.909 122.820 0.312 0.000 2.602 169 A HA 0.772 5.092 4.320 0.000 0.000 0.290 169 A C 0.054 177.685 177.584 0.079 0.000 1.114 169 A CA -0.521 51.519 52.037 0.005 0.000 0.683 169 A CB 0.747 19.437 19.000 -0.518 0.000 1.281 169 A HN 1.377 nan 8.150 nan 0.000 0.416 170 T N -1.389 113.102 114.554 -0.104 0.000 2.899 170 T HA 0.412 4.763 4.350 0.000 0.000 0.284 170 T C 1.011 175.602 174.700 -0.181 0.000 1.004 170 T CA -0.383 61.650 62.100 -0.112 0.000 1.043 170 T CB 0.908 69.661 68.868 -0.193 0.000 1.013 170 T HN 0.626 nan 8.240 nan 0.000 0.518 171 R N 0.803 121.099 120.500 -0.340 0.000 2.105 171 R HA -0.098 4.242 4.340 0.000 0.000 0.239 171 R C 2.731 178.754 176.300 -0.461 0.000 1.135 171 R CA 1.386 57.207 56.100 -0.465 0.000 0.967 171 R CB -0.948 29.047 30.300 -0.509 0.000 0.861 171 R HN 0.853 nan 8.270 nan 0.000 0.442 172 A N 1.544 123.900 122.820 -0.773 0.000 1.908 172 A HA -0.212 4.108 4.320 0.000 0.000 0.218 172 A C 1.577 178.962 177.584 -0.332 0.000 1.181 172 A CA 1.840 53.422 52.037 -0.757 0.000 0.627 172 A CB -0.353 18.229 19.000 -0.697 0.000 0.818 172 A HN 0.203 nan 8.150 nan 0.000 0.445 173 D N -1.154 119.066 120.400 -0.300 0.000 2.084 173 D HA -0.145 4.496 4.640 0.000 0.000 0.194 173 D C 1.750 177.894 176.300 -0.260 0.000 0.990 173 D CA 1.482 55.313 54.000 -0.281 0.000 0.826 173 D CB -0.512 40.050 40.800 -0.396 0.000 0.971 173 D HN 0.579 nan 8.370 nan 0.000 0.453 174 Y N 1.481 121.719 120.300 -0.104 0.000 2.224 174 Y HA -0.092 4.458 4.550 0.000 0.000 0.289 174 Y C 2.524 178.386 175.900 -0.064 0.000 1.146 174 Y CA 0.835 58.900 58.100 -0.058 0.000 1.182 174 Y CB -0.765 37.706 38.460 0.018 0.000 0.983 174 Y HN -0.069 nan 8.280 nan 0.000 0.524 175 A N 0.038 122.895 122.820 0.061 0.000 1.902 175 A HA -0.107 4.213 4.320 0.000 0.000 0.217 175 A C 2.475 180.074 177.584 0.025 0.000 1.181 175 A CA 1.740 53.809 52.037 0.053 0.000 0.623 175 A CB -1.198 17.848 19.000 0.076 0.000 0.818 175 A HN 0.392 nan 8.150 nan 0.000 0.443 176 A N -0.063 122.746 122.820 -0.018 0.000 1.902 176 A HA 0.146 4.466 4.320 0.000 0.000 0.217 176 A C 2.510 180.065 177.584 -0.049 0.000 1.181 176 A CA 2.122 54.147 52.037 -0.020 0.000 0.623 176 A CB -1.028 17.957 19.000 -0.025 0.000 0.818 176 A HN 1.047 nan 8.150 nan 0.000 0.443 177 A N -0.082 122.694 122.820 -0.073 0.000 1.877 177 A HA 0.128 4.449 4.320 0.000 0.000 0.216 177 A C 2.532 180.076 177.584 -0.067 0.000 1.186 177 A CA 2.252 54.223 52.037 -0.109 0.000 0.620 177 A CB -1.099 17.845 19.000 -0.095 0.000 0.822 177 A HN 1.090 nan 8.150 nan 0.000 0.443 178 A N -0.159 122.660 122.820 -0.002 0.000 1.902 178 A HA 0.132 4.452 4.320 0.000 0.000 0.217 178 A C 2.524 180.120 177.584 0.019 0.000 1.181 178 A CA 2.241 54.290 52.037 0.019 0.000 0.623 178 A CB -1.082 17.938 19.000 0.033 0.000 0.818 178 A HN 1.114 nan 8.150 nan 0.000 0.443 179 A N -0.621 122.210 122.820 0.018 0.000 1.902 179 A HA -0.163 4.157 4.320 0.000 0.000 0.217 179 A C 2.200 179.800 177.584 0.026 0.000 1.181 179 A CA 2.082 54.136 52.037 0.029 0.000 0.623 179 A CB -0.420 18.600 19.000 0.033 0.000 0.818 179 A HN 0.430 nan 8.150 nan 0.000 0.443 180 R N -0.519 119.969 120.500 -0.020 0.000 2.073 180 R HA -0.062 4.278 4.340 0.000 0.000 0.234 180 R C 1.985 178.261 176.300 -0.040 0.000 1.134 180 R CA 1.701 57.772 56.100 -0.048 0.000 0.952 180 R CB -0.885 29.322 30.300 -0.155 0.000 0.850 180 R HN 0.304 nan 8.270 nan 0.000 0.433 181 V N 0.301 120.164 119.914 -0.086 0.000 2.407 181 V HA -0.188 3.932 4.120 0.000 0.000 0.248 181 V C 2.005 178.293 176.094 0.324 0.000 1.055 181 V CA 1.642 63.989 62.300 0.079 0.000 1.049 181 V CB -0.392 31.521 31.823 0.151 0.000 0.662 181 V HN 0.280 nan 8.190 nan 0.000 0.455 182 I N 0.184 120.883 120.570 0.215 0.000 3.419 182 I HA -0.058 4.112 4.170 0.000 0.000 0.286 182 I C 2.153 178.400 176.117 0.216 0.000 1.268 182 I CA 1.318 62.760 61.300 0.238 0.000 1.414 182 I CB 0.091 38.145 38.000 0.090 0.000 1.074 182 I HN 0.404 nan 8.210 nan 0.000 0.457 183 S N -1.133 114.669 115.700 0.169 0.000 2.564 183 S HA 0.178 4.648 4.470 0.000 0.000 0.231 183 S C 0.662 175.341 174.600 0.132 0.000 1.067 183 S CA -0.448 57.831 58.200 0.132 0.000 0.908 183 S CB -0.311 62.943 63.200 0.089 0.000 0.809 183 S HN 0.519 nan 8.310 nan 0.000 0.491 184 E N 1.189 121.491 120.200 0.170 0.000 2.222 184 E HA 0.765 5.115 4.350 0.000 0.000 0.267 184 E C -0.416 176.282 176.600 0.162 0.000 0.963 184 E CA -1.194 55.300 56.400 0.157 0.000 0.837 184 E CB 1.544 31.345 29.700 0.169 0.000 1.183 184 E HN 0.264 nan 8.360 nan 0.000 0.403 185 A N 0.602 123.450 122.820 0.047 0.000 2.332 185 A HA 0.541 4.861 4.320 0.000 0.000 0.258 185 A C 1.101 178.566 177.584 -0.198 0.000 1.087 185 A CA 0.204 52.211 52.037 -0.051 0.000 0.802 185 A CB -0.268 18.696 19.000 -0.059 0.000 1.042 185 A HN 1.306 nan 8.150 nan 0.000 0.489 186 G N -0.392 108.257 108.800 -0.251 0.000 2.157 186 G HA2 -0.161 3.799 3.960 0.000 0.000 0.239 186 G HA3 -0.161 3.799 3.960 0.000 0.000 0.239 186 G C 0.255 174.882 174.900 -0.454 0.000 0.982 186 G CA 0.498 45.385 45.100 -0.356 0.000 0.650 186 G HN 0.988 nan 8.290 nan 0.000 0.527 187 H N 0.648 119.711 119.070 -0.012 0.000 2.581 187 H HA 0.226 4.782 4.556 0.001 0.000 0.275 187 H C 0.483 175.779 175.328 -0.053 0.000 1.126 187 H CA 0.063 56.170 56.048 0.097 0.000 1.097 187 H CB 0.585 30.512 29.762 0.274 0.000 1.626 187 H HN 0.602 nan 8.280 nan 0.000 0.565 188 E N 0.331 120.391 120.200 -0.234 0.000 2.301 188 E HA 0.347 4.697 4.350 0.000 0.000 0.275 188 E C 0.680 177.157 176.600 -0.206 0.000 1.030 188 E CA -0.154 55.994 56.400 -0.420 0.000 0.852 188 E CB 1.570 30.854 29.700 -0.694 0.000 1.060 188 E HN 0.406 nan 8.360 nan 0.000 0.401 189 G N 2.254 110.972 108.800 -0.138 0.000 2.153 189 G HA2 -0.242 3.718 3.960 0.000 0.000 0.252 189 G HA3 -0.242 3.718 3.960 0.000 0.000 0.252 189 G C 0.063 174.791 174.900 -0.287 0.000 0.994 189 G CA 0.185 45.137 45.100 -0.247 0.000 0.698 189 G HN 0.291 nan 8.290 nan 0.000 0.521 190 K N -0.424 119.795 120.400 -0.302 0.000 2.106 190 K HA 0.716 5.037 4.320 0.000 0.000 0.246 190 K C -0.016 176.331 176.600 -0.422 0.000 0.987 190 K CA -0.828 55.177 56.287 -0.469 0.000 0.904 190 K CB 2.246 34.164 32.500 -0.970 0.000 1.071 190 K HN 0.204 nan 8.250 nan 0.000 0.453 191 V N 2.904 122.592 119.914 -0.376 0.000 2.327 191 V HA 0.181 4.301 4.120 0.000 0.000 0.272 191 V C -1.349 174.674 176.094 -0.118 0.000 1.019 191 V CA -0.869 61.328 62.300 -0.170 0.000 0.814 191 V CB 0.062 31.848 31.823 -0.062 0.000 1.040 191 V HN 0.486 nan 8.190 nan 0.000 0.440 192 Y N 2.453 122.759 120.300 0.010 0.000 2.350 192 Y HA 0.448 4.999 4.550 0.000 0.000 0.340 192 Y C 0.924 176.790 175.900 -0.057 0.000 1.006 192 Y CA -1.114 56.980 58.100 -0.011 0.000 1.166 192 Y CB 0.936 39.398 38.460 0.005 0.000 1.168 192 Y HN 0.487 nan 8.280 nan 0.000 0.502 193 E N 5.504 125.750 120.200 0.077 0.000 2.001 193 E HA 0.252 4.602 4.350 0.000 0.000 0.279 193 E C -0.889 175.690 176.600 -0.035 0.000 1.045 193 E CA -0.246 56.091 56.400 -0.105 0.000 0.833 193 E CB 0.812 30.353 29.700 -0.265 0.000 1.077 193 E HN 0.604 nan 8.360 nan 0.000 0.397 194 L N 2.106 123.337 121.223 0.013 0.000 2.272 194 L HA 0.701 5.042 4.340 0.000 0.000 0.289 194 L C 0.175 177.160 176.870 0.192 0.000 1.032 194 L CA -0.534 54.362 54.840 0.094 0.000 0.810 194 L CB 1.263 43.435 42.059 0.188 0.000 1.205 194 L HN 0.453 nan 8.230 nan 0.000 0.422 195 A N 2.153 125.026 122.820 0.088 0.000 2.581 195 A HA 0.797 5.117 4.320 0.000 0.000 0.290 195 A C -0.283 177.292 177.584 -0.014 0.000 1.119 195 A CA -0.191 51.903 52.037 0.096 0.000 0.670 195 A CB 0.768 19.780 19.000 0.020 0.000 1.280 195 A HN 0.663 nan 8.150 nan 0.000 0.425 196 G N -0.579 108.231 108.800 0.016 0.000 2.594 196 G HA2 0.373 4.334 3.960 0.000 0.000 0.243 196 G HA3 0.373 4.334 3.960 0.000 0.000 0.243 196 G C -0.087 174.808 174.900 -0.008 0.000 1.229 196 G CA 0.268 45.372 45.100 0.007 0.000 0.843 196 G HN 0.572 nan 8.290 nan 0.000 0.578 197 D N -0.418 119.984 120.400 0.002 0.000 2.178 197 D HA -0.009 4.631 4.640 0.000 0.000 0.202 197 D C 1.231 177.555 176.300 0.040 0.000 0.974 197 D CA 1.122 55.125 54.000 0.005 0.000 0.841 197 D CB 0.235 41.041 40.800 0.010 0.000 0.953 197 D HN 0.231 nan 8.370 nan 0.000 0.478 198 S N -0.951 114.800 115.700 0.086 0.000 2.689 198 S HA 0.770 5.241 4.470 0.000 0.000 0.306 198 S C -0.393 174.312 174.600 0.175 0.000 1.104 198 S CA -0.818 57.464 58.200 0.135 0.000 0.973 198 S CB 2.587 65.875 63.200 0.147 0.000 1.121 198 S HN 0.194 nan 8.310 nan 0.000 0.523 199 A N 1.404 124.346 122.820 0.203 0.000 2.469 199 A HA 0.921 5.241 4.320 0.000 0.000 0.299 199 A C -1.668 176.002 177.584 0.143 0.000 1.098 199 A CA -0.895 51.212 52.037 0.117 0.000 0.737 199 A CB 1.322 20.482 19.000 0.266 0.000 1.312 199 A HN 0.851 nan 8.150 nan 0.000 0.414 200 W N 0.515 121.826 121.300 0.018 0.000 3.167 200 W HA 0.609 5.269 4.660 0.001 0.000 0.324 200 W C -0.524 175.907 176.519 -0.147 0.000 1.230 200 W CA -0.234 57.072 57.345 -0.066 0.000 1.184 200 W CB 0.557 29.972 29.460 -0.076 0.000 1.414 200 W HN 0.978 nan 8.180 nan 0.000 0.551 201 T N -1.104 113.494 114.554 0.072 0.000 2.881 201 T HA 0.383 4.733 4.350 0.000 0.000 0.278 201 T C 1.136 175.774 174.700 -0.103 0.000 0.982 201 T CA -0.781 61.249 62.100 -0.116 0.000 0.989 201 T CB 1.607 70.400 68.868 -0.125 0.000 1.058 201 T HN 0.485 nan 8.240 nan 0.000 0.529 202 L N 0.242 121.199 121.223 -0.443 0.000 2.275 202 L HA -0.059 4.282 4.340 0.000 0.000 0.215 202 L C 2.887 179.405 176.870 -0.587 0.000 1.119 202 L CA 0.993 55.391 54.840 -0.737 0.000 0.790 202 L CB -1.028 40.153 42.059 -1.463 0.000 0.919 202 L HN 0.837 nan 8.230 nan 0.000 0.443 203 T N -0.742 113.599 114.554 -0.356 0.000 2.777 203 T HA -0.197 4.153 4.350 0.000 0.000 0.266 203 T C 1.914 176.571 174.700 -0.071 0.000 1.040 203 T CA 1.261 63.316 62.100 -0.076 0.000 1.141 203 T CB -0.067 68.812 68.868 0.018 0.000 0.868 203 T HN 0.389 nan 8.240 nan 0.000 0.444 204 Q N 0.156 119.916 119.800 -0.067 0.000 2.167 204 Q HA -0.016 4.324 4.340 0.000 0.000 0.202 204 Q C 2.290 178.212 176.000 -0.131 0.000 0.970 204 Q CA 0.821 56.596 55.803 -0.047 0.000 0.855 204 Q CB -0.280 28.476 28.738 0.029 0.000 0.911 204 Q HN 0.318 nan 8.270 nan 0.000 0.438 205 L N 0.807 121.904 121.223 -0.210 0.000 1.994 205 L HA -0.139 4.202 4.340 0.000 0.000 0.208 205 L C 2.172 178.875 176.870 -0.278 0.000 1.071 205 L CA 2.255 56.851 54.840 -0.406 0.000 0.745 205 L CB -0.992 40.712 42.059 -0.591 0.000 0.892 205 L HN 0.113 nan 8.230 nan 0.000 0.431 206 A N -0.282 122.411 122.820 -0.211 0.000 1.908 206 A HA -0.171 4.149 4.320 0.000 0.000 0.218 206 A C 2.471 180.038 177.584 -0.029 0.000 1.181 206 A CA 2.274 54.275 52.037 -0.059 0.000 0.627 206 A CB -1.326 17.705 19.000 0.052 0.000 0.818 206 A HN 0.653 nan 8.150 nan 0.000 0.445 207 A N -0.518 122.275 122.820 -0.044 0.000 1.902 207 A HA -0.149 4.172 4.320 0.000 0.000 0.217 207 A C 1.980 179.534 177.584 -0.049 0.000 1.181 207 A CA 2.149 54.167 52.037 -0.033 0.000 0.623 207 A CB -0.485 18.497 19.000 -0.031 0.000 0.818 207 A HN 0.535 nan 8.150 nan 0.000 0.443 208 E N -0.497 119.652 120.200 -0.086 0.000 2.153 208 E HA -0.135 4.215 4.350 0.000 0.000 0.194 208 E C 1.688 178.260 176.600 -0.047 0.000 0.988 208 E CA 0.851 57.197 56.400 -0.090 0.000 0.811 208 E CB -0.299 29.304 29.700 -0.161 0.000 0.746 208 E HN 0.356 nan 8.360 nan 0.000 0.466 209 L N 0.426 121.633 121.223 -0.026 0.000 2.056 209 L HA -0.111 4.229 4.340 0.000 0.000 0.207 209 L C 2.551 179.451 176.870 0.050 0.000 1.078 209 L CA 2.255 57.136 54.840 0.068 0.000 0.749 209 L CB -1.309 40.801 42.059 0.084 0.000 0.901 209 L HN 0.439 nan 8.230 nan 0.000 0.433 210 T N -3.096 111.467 114.554 0.015 0.000 2.737 210 T HA -0.261 4.089 4.350 0.000 0.000 0.265 210 T C 2.006 176.675 174.700 -0.052 0.000 1.038 210 T CA 1.432 63.530 62.100 -0.003 0.000 1.144 210 T CB -0.369 68.501 68.868 0.004 0.000 0.866 210 T HN 0.249 nan 8.240 nan 0.000 0.434 211 K N 0.963 121.328 120.400 -0.059 0.000 2.020 211 K HA -0.192 4.128 4.320 0.000 0.000 0.212 211 K C 2.593 179.109 176.600 -0.140 0.000 1.050 211 K CA 1.816 58.054 56.287 -0.081 0.000 0.929 211 K CB -0.202 32.258 32.500 -0.067 0.000 0.714 211 K HN 0.504 nan 8.250 nan 0.000 0.443 212 Q N -0.378 119.311 119.800 -0.186 0.000 2.331 212 Q HA -0.039 4.302 4.340 0.000 0.000 0.203 212 Q C 2.004 177.564 176.000 -0.734 0.000 0.944 212 Q CA 1.224 56.812 55.803 -0.358 0.000 0.892 212 Q CB 0.426 29.005 28.738 -0.265 0.000 0.983 212 Q HN 0.444 nan 8.270 nan 0.000 0.482 213 S N -1.487 113.865 115.700 -0.581 0.000 2.470 213 S HA 0.162 4.632 4.470 0.000 0.000 0.222 213 S C 1.646 176.095 174.600 -0.251 0.000 1.024 213 S CA 0.626 58.484 58.200 -0.569 0.000 0.931 213 S CB 0.495 63.658 63.200 -0.061 0.000 0.791 213 S HN 0.464 nan 8.310 nan 0.000 0.513 214 G N 0.704 109.401 108.800 -0.171 0.000 2.267 214 G HA2 -0.169 3.791 3.960 0.000 0.000 0.257 214 G HA3 -0.169 3.791 3.960 0.000 0.000 0.257 214 G C 0.266 175.140 174.900 -0.043 0.000 0.998 214 G CA 0.551 45.593 45.100 -0.097 0.000 0.620 214 G HN 1.126 nan 8.290 nan 0.000 0.529 215 K N -0.022 120.366 120.400 -0.020 0.000 2.098 215 K HA 0.838 5.158 4.320 0.000 0.000 0.261 215 K C 0.205 176.822 176.600 0.027 0.000 0.987 215 K CA 0.101 56.399 56.287 0.019 0.000 0.916 215 K CB 0.639 33.171 32.500 0.053 0.000 1.039 215 K HN 0.604 nan 8.250 nan 0.000 0.455 216 Q N 0.626 120.445 119.800 0.033 0.000 2.288 216 Q HA 0.486 4.826 4.340 0.000 0.000 0.258 216 Q C -1.183 174.854 176.000 0.062 0.000 0.957 216 Q CA -0.052 55.774 55.803 0.038 0.000 0.919 216 Q CB 1.163 29.919 28.738 0.031 0.000 1.185 216 Q HN 0.418 nan 8.270 nan 0.000 0.408 217 V N 3.978 123.934 119.914 0.071 0.000 2.569 217 V HA 0.511 4.632 4.120 0.000 0.000 0.301 217 V C -0.602 175.557 176.094 0.108 0.000 1.044 217 V CA -0.746 61.618 62.300 0.107 0.000 0.874 217 V CB 2.232 34.137 31.823 0.136 0.000 1.002 217 V HN 0.854 nan 8.190 nan 0.000 0.424 218 T N 3.850 118.479 114.554 0.125 0.000 2.885 218 T HA 0.517 4.867 4.350 0.000 0.000 0.285 218 T C -1.115 173.705 174.700 0.200 0.000 1.019 218 T CA -0.378 61.797 62.100 0.125 0.000 1.010 218 T CB 1.546 70.459 68.868 0.074 0.000 1.022 218 T HN 0.520 nan 8.240 nan 0.000 0.466 219 Y N 2.078 122.420 120.300 0.070 0.000 2.313 219 Y HA 0.503 5.053 4.550 0.000 0.000 0.332 219 Y C -0.032 175.906 175.900 0.065 0.000 1.071 219 Y CA -0.895 57.261 58.100 0.094 0.000 1.169 219 Y CB 0.306 38.788 38.460 0.036 0.000 1.192 219 Y HN 0.683 nan 8.280 nan 0.000 0.487 220 Q N 4.491 123.919 119.800 -0.620 0.000 2.363 220 Q HA 0.381 4.721 4.340 0.000 0.000 0.265 220 Q C -1.355 174.101 176.000 -0.906 0.000 1.032 220 Q CA -0.953 54.507 55.803 -0.573 0.000 0.746 220 Q CB 0.734 29.335 28.738 -0.228 0.000 1.237 220 Q HN 0.811 nan 8.270 nan 0.000 0.475 221 N N 2.074 120.268 118.700 -0.844 0.000 2.430 221 N HA 0.566 5.307 4.740 0.000 0.000 0.265 221 N C -0.659 174.713 175.510 -0.230 0.000 1.100 221 N CA 0.042 52.779 53.050 -0.521 0.000 0.961 221 N CB 0.500 38.861 38.487 -0.210 0.000 1.075 221 N HN 0.687 nan 8.380 nan 0.000 0.478 222 L N 0.817 121.946 121.223 -0.157 0.000 2.271 222 L HA 0.585 4.925 4.340 0.000 0.000 0.265 222 L C 0.426 177.308 176.870 0.019 0.000 1.013 222 L CA -1.173 53.642 54.840 -0.043 0.000 0.820 222 L CB 1.525 43.598 42.059 0.024 0.000 1.352 222 L HN 0.523 nan 8.230 nan 0.000 0.443 223 S N -1.721 114.014 115.700 0.058 0.000 2.632 223 S HA 0.146 4.617 4.470 0.000 0.000 0.271 223 S C 0.720 175.404 174.600 0.139 0.000 1.260 223 S CA -0.605 57.640 58.200 0.075 0.000 1.010 223 S CB 1.688 64.920 63.200 0.053 0.000 0.965 223 S HN 0.763 nan 8.310 nan 0.000 0.534 224 E N 1.574 121.857 120.200 0.137 0.000 2.086 224 E HA -0.284 4.066 4.350 0.000 0.000 0.200 224 E C 2.043 178.729 176.600 0.144 0.000 1.012 224 E CA 1.654 58.160 56.400 0.175 0.000 0.812 224 E CB -0.590 29.181 29.700 0.118 0.000 0.743 224 E HN 0.832 nan 8.360 nan 0.000 0.453 225 A N 1.091 123.967 122.820 0.093 0.000 1.877 225 A HA -0.221 4.100 4.320 0.000 0.000 0.216 225 A C 1.944 179.571 177.584 0.072 0.000 1.186 225 A CA 1.865 53.939 52.037 0.062 0.000 0.620 225 A CB -0.599 18.426 19.000 0.043 0.000 0.822 225 A HN 0.336 nan 8.150 nan 0.000 0.443 226 D N -1.037 119.419 120.400 0.093 0.000 2.097 226 D HA -0.137 4.503 4.640 0.000 0.000 0.195 226 D C 1.666 178.063 176.300 0.162 0.000 0.989 226 D CA 1.302 55.361 54.000 0.099 0.000 0.827 226 D CB -0.447 40.404 40.800 0.085 0.000 0.966 226 D HN 0.408 nan 8.370 nan 0.000 0.456 227 F N 1.989 121.955 119.950 0.026 0.000 2.102 227 F HA -0.117 4.410 4.527 0.000 0.000 0.298 227 F C 2.199 178.020 175.800 0.035 0.000 1.105 227 F CA 1.276 59.299 58.000 0.038 0.000 1.239 227 F CB -0.649 38.391 39.000 0.066 0.000 0.991 227 F HN -0.082 nan 8.300 nan 0.000 0.474 228 A N 0.425 123.190 122.820 -0.091 0.000 1.898 228 A HA 0.060 4.380 4.320 0.000 0.000 0.216 228 A C 2.321 179.836 177.584 -0.115 0.000 1.181 228 A CA 1.524 53.437 52.037 -0.206 0.000 0.620 228 A CB -1.551 17.393 19.000 -0.093 0.000 0.819 228 A HN 0.456 nan 8.150 nan 0.000 0.442 229 A N -0.884 121.917 122.820 -0.031 0.000 2.248 229 A HA 0.365 4.685 4.320 0.000 0.000 0.210 229 A C 1.977 179.557 177.584 -0.008 0.000 1.174 229 A CA 1.496 53.525 52.037 -0.013 0.000 0.750 229 A CB -0.551 18.455 19.000 0.011 0.000 0.780 229 A HN 0.922 nan 8.150 nan 0.000 0.478 230 A N -0.984 121.829 122.820 -0.011 0.000 2.085 230 A HA 0.372 4.692 4.320 0.000 0.000 0.208 230 A C 1.781 179.346 177.584 -0.033 0.000 1.191 230 A CA 0.389 52.436 52.037 0.016 0.000 0.799 230 A CB -0.106 18.962 19.000 0.112 0.000 0.877 230 A HN 0.391 nan 8.150 nan 0.000 0.473 231 L N -0.703 120.447 121.223 -0.122 0.000 2.341 231 L HA 0.064 4.404 4.340 0.000 0.000 0.214 231 L C 1.454 178.270 176.870 -0.090 0.000 1.115 231 L CA 0.681 55.438 54.840 -0.138 0.000 0.820 231 L CB -0.130 41.767 42.059 -0.270 0.000 0.944 231 L HN 0.222 nan 8.230 nan 0.000 0.452 232 K N 0.341 120.695 120.400 -0.077 0.000 2.504 232 K HA 0.171 4.492 4.320 0.000 0.000 0.199 232 K C 0.946 177.527 176.600 -0.032 0.000 1.028 232 K CA 0.462 56.718 56.287 -0.052 0.000 1.164 232 K CB 0.194 32.666 32.500 -0.047 0.000 0.877 232 K HN 0.243 nan 8.250 nan 0.000 0.508 233 S N 0.405 116.088 115.700 -0.028 0.000 3.025 233 S HA 0.241 4.711 4.470 0.000 0.000 0.251 233 S C 0.561 175.154 174.600 -0.012 0.000 0.954 233 S CA -0.439 57.752 58.200 -0.015 0.000 1.092 233 S CB 0.473 63.669 63.200 -0.008 0.000 1.079 233 S HN -0.008 nan 8.310 nan 0.000 0.543 234 V N -1.008 118.896 119.914 -0.017 0.000 3.356 234 V HA 0.541 4.662 4.120 0.000 0.000 0.274 234 V C 1.483 177.569 176.094 -0.014 0.000 1.631 234 V CA 0.466 62.759 62.300 -0.012 0.000 1.025 234 V CB 0.479 32.295 31.823 -0.013 0.000 0.840 234 V HN 1.026 nan 8.190 nan 0.000 0.419 235 G N 0.560 109.349 108.800 -0.019 0.000 3.330 235 G HA2 0.033 3.993 3.960 0.000 0.000 0.197 235 G HA3 0.033 3.993 3.960 0.000 0.000 0.197 235 G C 0.481 175.367 174.900 -0.023 0.000 1.284 235 G CA 0.121 45.210 45.100 -0.018 0.000 0.921 235 G HN 1.191 nan 8.290 nan 0.000 0.466 236 L N 2.231 123.437 121.223 -0.029 0.000 2.615 236 L HA 0.565 4.905 4.340 0.000 0.000 0.284 236 L C -0.589 176.258 176.870 -0.039 0.000 1.237 236 L CA 0.507 55.326 54.840 -0.035 0.000 0.905 236 L CB -1.244 40.788 42.059 -0.046 0.000 1.149 236 L HN 0.324 nan 8.230 nan 0.000 0.499 237 P HA 0.142 nan 4.420 nan 0.000 0.270 237 P C 0.138 177.414 177.300 -0.040 0.000 1.221 237 P CA 0.096 63.177 63.100 -0.032 0.000 0.788 237 P CB 0.506 32.190 31.700 -0.028 0.000 0.904 238 D N 0.839 121.217 120.400 -0.035 0.000 2.084 238 D HA -0.131 4.510 4.640 0.000 0.000 0.194 238 D C 2.222 178.499 176.300 -0.038 0.000 0.990 238 D CA 1.975 55.952 54.000 -0.038 0.000 0.826 238 D CB -0.971 39.811 40.800 -0.029 0.000 0.971 238 D HN 0.518 nan 8.370 nan 0.000 0.453 239 G N 0.802 109.584 108.800 -0.030 0.000 2.476 239 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 239 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 239 G C 1.573 176.457 174.900 -0.027 0.000 1.164 239 G CA 0.704 45.789 45.100 -0.025 0.000 0.768 239 G HN 0.273 nan 8.290 nan 0.000 0.560 240 L N 0.504 121.708 121.223 -0.032 0.000 2.017 240 L HA 0.006 4.347 4.340 0.000 0.000 0.208 240 L C 3.250 180.091 176.870 -0.049 0.000 1.073 240 L CA 1.696 56.517 54.840 -0.031 0.000 0.745 240 L CB -0.328 41.712 42.059 -0.032 0.000 0.894 240 L HN 0.293 nan 8.230 nan 0.000 0.432 241 A N -0.273 122.501 122.820 -0.077 0.000 1.883 241 A HA -0.267 4.054 4.320 0.000 0.000 0.217 241 A C 1.842 179.345 177.584 -0.136 0.000 1.186 241 A CA 2.061 54.014 52.037 -0.140 0.000 0.624 241 A CB -0.777 18.138 19.000 -0.142 0.000 0.822 241 A HN 0.522 nan 8.150 nan 0.000 0.444 242 D N -0.770 119.585 120.400 -0.075 0.000 2.149 242 D HA -0.167 4.473 4.640 0.000 0.000 0.198 242 D C 1.882 178.176 176.300 -0.009 0.000 0.990 242 D CA 1.359 55.334 54.000 -0.042 0.000 0.839 242 D CB -0.374 40.413 40.800 -0.022 0.000 0.948 242 D HN 0.438 nan 8.370 nan 0.000 0.460 243 M N 0.227 119.829 119.600 0.003 0.000 2.077 243 M HA -0.127 4.354 4.480 0.000 0.000 0.261 243 M C 2.062 178.415 176.300 0.088 0.000 1.070 243 M CA 1.146 56.476 55.300 0.049 0.000 1.125 243 M CB -0.336 32.295 32.600 0.052 0.000 1.339 243 M HN 0.012 nan 8.290 nan 0.000 0.409 244 L N 0.405 121.665 121.223 0.061 0.000 2.043 244 L HA -0.220 4.121 4.340 0.000 0.000 0.212 244 L C 2.764 179.753 176.870 0.198 0.000 1.075 244 L CA 1.520 56.435 54.840 0.125 0.000 0.752 244 L CB -1.084 40.986 42.059 0.019 0.000 0.891 244 L HN 0.404 nan 8.230 nan 0.000 0.432 245 A N -0.091 122.753 122.820 0.041 0.000 1.898 245 A HA -0.290 4.031 4.320 0.000 0.000 0.216 245 A C 1.964 179.677 177.584 0.215 0.000 1.181 245 A CA 2.054 54.215 52.037 0.207 0.000 0.620 245 A CB -0.691 18.325 19.000 0.026 0.000 0.819 245 A HN 0.491 nan 8.150 nan 0.000 0.442 246 D N -0.611 119.859 120.400 0.117 0.000 2.117 246 D HA -0.114 4.526 4.640 0.000 0.000 0.197 246 D C 2.048 178.392 176.300 0.074 0.000 0.987 246 D CA 1.693 55.746 54.000 0.088 0.000 0.829 246 D CB 0.028 40.867 40.800 0.065 0.000 0.961 246 D HN 0.350 nan 8.370 nan 0.000 0.460 247 S N -0.078 115.672 115.700 0.083 0.000 2.356 247 S HA -0.158 4.313 4.470 0.000 0.000 0.223 247 S C 1.493 176.053 174.600 -0.068 0.000 1.032 247 S CA 1.316 59.495 58.200 -0.035 0.000 1.005 247 S CB -0.431 62.769 63.200 0.001 0.000 0.867 247 S HN 0.335 nan 8.310 nan 0.000 0.449 248 D N 0.944 121.407 120.400 0.105 0.000 2.149 248 D HA -0.067 4.573 4.640 0.000 0.000 0.198 248 D C 1.913 178.241 176.300 0.046 0.000 0.990 248 D CA 0.649 54.721 54.000 0.120 0.000 0.839 248 D CB -0.373 40.578 40.800 0.252 0.000 0.948 248 D HN 0.168 nan 8.370 nan 0.000 0.460 249 V N 0.267 120.224 119.914 0.072 0.000 2.358 249 V HA -0.131 3.990 4.120 0.000 0.000 0.246 249 V C 2.474 178.566 176.094 -0.003 0.000 1.047 249 V CA 1.916 64.241 62.300 0.042 0.000 1.035 249 V CB -0.916 30.943 31.823 0.060 0.000 0.658 249 V HN 0.271 nan 8.190 nan 0.000 0.452 250 G N -0.322 108.463 108.800 -0.025 0.000 2.418 250 G HA2 -0.210 3.751 3.960 0.000 0.000 0.217 250 G HA3 -0.210 3.751 3.960 0.000 0.000 0.217 250 G C 1.769 176.617 174.900 -0.087 0.000 1.158 250 G CA 1.037 46.105 45.100 -0.053 0.000 0.771 250 G HN 0.599 nan 8.290 nan 0.000 0.545 251 A N 1.398 124.138 122.820 -0.132 0.000 1.902 251 A HA -0.040 4.280 4.320 0.000 0.000 0.217 251 A C 2.717 180.234 177.584 -0.112 0.000 1.181 251 A CA 2.515 54.456 52.037 -0.160 0.000 0.623 251 A CB -0.819 18.058 19.000 -0.205 0.000 0.818 251 A HN 0.818 nan 8.150 nan 0.000 0.443 252 S N -0.238 115.416 115.700 -0.076 0.000 2.469 252 S HA -0.113 4.357 4.470 0.000 0.000 0.238 252 S C 1.320 175.886 174.600 -0.056 0.000 0.998 252 S CA 1.479 59.643 58.200 -0.060 0.000 0.957 252 S CB -0.313 62.874 63.200 -0.023 0.000 0.764 252 S HN 0.623 nan 8.310 nan 0.000 0.514 253 K N 0.487 120.858 120.400 -0.050 0.000 2.397 253 K HA 0.355 4.676 4.320 0.000 0.000 0.202 253 K C 1.060 177.638 176.600 -0.038 0.000 1.022 253 K CA 0.281 56.544 56.287 -0.039 0.000 1.141 253 K CB 0.267 32.753 32.500 -0.024 0.000 0.857 253 K HN 0.468 nan 8.250 nan 0.000 0.514 254 G N 0.917 109.689 108.800 -0.047 0.000 2.159 254 G HA2 -0.278 3.682 3.960 0.000 0.000 0.256 254 G HA3 -0.278 3.682 3.960 0.000 0.000 0.256 254 G C 0.866 175.788 174.900 0.037 0.000 0.977 254 G CA 0.109 45.208 45.100 -0.003 0.000 0.652 254 G HN 0.453 nan 8.290 nan 0.000 0.531 255 G N -0.085 108.706 108.800 -0.014 0.000 2.470 255 G HA2 0.119 4.080 3.960 0.000 0.000 0.220 255 G HA3 0.119 4.080 3.960 0.000 0.000 0.220 255 G C 1.354 176.248 174.900 -0.010 0.000 1.121 255 G CA 1.113 46.207 45.100 -0.010 0.000 0.766 255 G HN 0.711 nan 8.290 nan 0.000 0.553 256 L N -0.583 120.610 121.223 -0.050 0.000 2.818 256 L HA 0.434 4.774 4.340 0.000 0.000 0.243 256 L C -0.179 176.709 176.870 0.030 0.000 1.185 256 L CA -0.594 54.209 54.840 -0.061 0.000 0.988 256 L CB 0.265 42.182 42.059 -0.237 0.000 1.292 256 L HN 0.116 nan 8.230 nan 0.000 0.519 257 F N 1.082 120.994 119.950 -0.063 0.000 2.443 257 F HA 0.548 5.076 4.527 0.000 0.000 0.335 257 F C -0.528 175.295 175.800 0.038 0.000 1.104 257 F CA -0.693 57.278 58.000 -0.047 0.000 1.013 257 F CB 1.369 40.322 39.000 -0.078 0.000 1.136 257 F HN -0.070 nan 8.300 nan 0.000 0.470 258 D N 3.120 122.879 120.400 -1.069 0.000 2.836 258 D HA 0.243 4.883 4.640 0.000 0.000 0.215 258 D C -1.619 174.184 176.300 -0.828 0.000 1.255 258 D CA -0.481 53.090 54.000 -0.715 0.000 0.822 258 D CB 1.326 42.029 40.800 -0.163 0.000 1.656 258 D HN 0.523 nan 8.370 nan 0.000 0.511 259 D N 1.209 121.278 120.400 -0.551 0.000 2.740 259 D HA 0.080 4.720 4.640 0.000 0.000 0.301 259 D C 0.782 177.017 176.300 -0.108 0.000 1.408 259 D CA -0.152 53.679 54.000 -0.281 0.000 0.808 259 D CB -0.067 40.652 40.800 -0.135 0.000 1.128 259 D HN 0.180 nan 8.370 nan 0.000 0.465 260 S N 0.896 116.543 115.700 -0.088 0.000 2.461 260 S HA -0.096 4.374 4.470 0.000 0.000 0.228 260 S C 1.122 175.702 174.600 -0.032 0.000 1.005 260 S CA 0.029 58.211 58.200 -0.030 0.000 0.942 260 S CB -0.506 62.694 63.200 0.000 0.000 0.776 260 S HN 0.290 nan 8.310 nan 0.000 0.514 261 K N 0.095 120.463 120.400 -0.054 0.000 3.069 261 K HA -0.161 4.160 4.320 0.000 0.000 0.267 261 K C 0.557 177.117 176.600 -0.066 0.000 1.082 261 K CA 0.927 57.181 56.287 -0.055 0.000 0.782 261 K CB -2.551 29.926 32.500 -0.038 0.000 1.230 261 K HN 0.510 nan 8.250 nan 0.000 0.488 262 T N 0.980 115.497 114.554 -0.063 0.000 2.821 262 T HA -0.108 4.242 4.350 0.000 0.000 0.267 262 T C 1.704 176.310 174.700 -0.157 0.000 1.046 262 T CA 1.218 63.267 62.100 -0.084 0.000 1.139 262 T CB 0.048 68.894 68.868 -0.037 0.000 0.871 262 T HN 0.366 nan 8.240 nan 0.000 0.454 263 L N 1.378 122.517 121.223 -0.140 0.000 1.994 263 L HA -0.160 4.181 4.340 0.000 0.000 0.208 263 L C 2.741 179.478 176.870 -0.221 0.000 1.071 263 L CA 1.846 56.575 54.840 -0.184 0.000 0.745 263 L CB -0.470 41.484 42.059 -0.174 0.000 0.892 263 L HN 0.384 nan 8.230 nan 0.000 0.431 264 S N -0.140 115.450 115.700 -0.184 0.000 2.383 264 S HA -0.188 4.283 4.470 0.000 0.000 0.227 264 S C 2.292 176.783 174.600 -0.183 0.000 1.026 264 S CA 1.303 59.383 58.200 -0.199 0.000 0.981 264 S CB -0.675 62.452 63.200 -0.122 0.000 0.818 264 S HN 0.489 nan 8.310 nan 0.000 0.472 265 K N 1.515 121.831 120.400 -0.139 0.000 2.057 265 K HA 0.146 4.466 4.320 0.000 0.000 0.207 265 K C 2.124 178.642 176.600 -0.137 0.000 1.049 265 K CA 1.498 57.720 56.287 -0.108 0.000 0.931 265 K CB -1.487 30.967 32.500 -0.078 0.000 0.714 265 K HN 0.358 nan 8.250 nan 0.000 0.440 266 L N 1.102 122.202 121.223 -0.205 0.000 2.017 266 L HA 0.021 4.361 4.340 0.000 0.000 0.208 266 L C 2.441 179.178 176.870 -0.222 0.000 1.073 266 L CA 2.091 56.778 54.840 -0.254 0.000 0.745 266 L CB -0.218 41.596 42.059 -0.407 0.000 0.894 266 L HN 0.573 nan 8.230 nan 0.000 0.432 267 I N -4.034 116.371 120.570 -0.276 0.000 3.251 267 I HA 0.288 4.458 4.170 0.000 0.000 0.277 267 I C 1.547 177.487 176.117 -0.296 0.000 1.268 267 I CA 0.706 61.816 61.300 -0.316 0.000 1.449 267 I CB -0.727 36.981 38.000 -0.486 0.000 1.083 267 I HN 0.374 nan 8.210 nan 0.000 0.464 268 G N 2.159 110.821 108.800 -0.230 0.000 2.141 268 G HA2 -0.277 3.684 3.960 0.000 0.000 0.242 268 G HA3 -0.277 3.684 3.960 0.000 0.000 0.242 268 G C 0.089 174.984 174.900 -0.008 0.000 0.982 268 G CA 0.521 45.571 45.100 -0.084 0.000 0.662 268 G HN 1.030 nan 8.290 nan 0.000 0.527 269 H N -3.505 115.539 119.070 -0.042 0.000 3.003 269 H HA 0.667 5.223 4.556 0.001 0.000 0.327 269 H C -3.295 172.006 175.328 -0.045 0.000 1.353 269 H CA -1.775 54.251 56.048 -0.037 0.000 1.142 269 H CB 0.001 29.743 29.762 -0.033 0.000 1.864 269 H HN 0.092 nan 8.280 nan 0.000 0.529 270 P HA 0.059 nan 4.420 nan 0.000 0.266 270 P C 0.101 177.450 177.300 0.082 0.000 1.195 270 P CA 0.232 63.370 63.100 0.063 0.000 0.768 270 P CB 0.459 32.198 31.700 0.065 0.000 0.838 271 T N -0.535 114.014 114.554 -0.008 0.000 2.860 271 T HA 0.159 4.509 4.350 0.000 0.000 0.299 271 T C 0.110 174.821 174.700 0.018 0.000 1.045 271 T CA -0.578 61.501 62.100 -0.035 0.000 1.071 271 T CB -0.262 68.552 68.868 -0.089 0.000 0.985 271 T HN 0.210 nan 8.240 nan 0.000 0.537 272 T N 3.217 117.774 114.554 0.005 0.000 2.799 272 T HA 0.347 4.697 4.350 0.000 0.000 0.296 272 T C 1.014 175.744 174.700 0.051 0.000 0.947 272 T CA -0.358 61.758 62.100 0.027 0.000 1.141 272 T CB 0.007 68.878 68.868 0.005 0.000 0.891 272 T HN 0.952 nan 8.240 nan 0.000 0.533 273 T N 1.804 116.393 114.554 0.058 0.000 2.860 273 T HA 0.168 4.518 4.350 0.000 0.000 0.299 273 T C 1.475 176.200 174.700 0.043 0.000 1.045 273 T CA -0.915 61.225 62.100 0.066 0.000 1.071 273 T CB 0.515 69.409 68.868 0.044 0.000 0.985 273 T HN 0.298 nan 8.240 nan 0.000 0.537 274 L N 2.037 123.256 121.223 -0.008 0.000 2.042 274 L HA 0.052 4.392 4.340 0.000 0.000 0.210 274 L C 2.757 179.551 176.870 -0.127 0.000 1.076 274 L CA 2.420 57.151 54.840 -0.183 0.000 0.749 274 L CB -1.551 40.131 42.059 -0.628 0.000 0.893 274 L HN 0.941 nan 8.230 nan 0.000 0.432 275 A N -0.661 122.107 122.820 -0.087 0.000 1.892 275 A HA -0.286 4.034 4.320 0.000 0.000 0.218 275 A C 2.263 179.852 177.584 0.007 0.000 1.188 275 A CA 1.918 53.928 52.037 -0.045 0.000 0.631 275 A CB -0.818 18.161 19.000 -0.034 0.000 0.822 275 A HN 0.577 nan 8.150 nan 0.000 0.447 276 E N 0.390 120.609 120.200 0.033 0.000 2.077 276 E HA -0.107 4.243 4.350 0.000 0.000 0.193 276 E C 2.185 178.914 176.600 0.216 0.000 0.989 276 E CA 1.789 58.234 56.400 0.075 0.000 0.800 276 E CB -0.473 29.285 29.700 0.098 0.000 0.746 276 E HN 0.478 nan 8.360 nan 0.000 0.452 277 S N -0.622 115.202 115.700 0.207 0.000 2.368 277 S HA -0.113 4.357 4.470 0.000 0.000 0.225 277 S C 2.033 176.778 174.600 0.241 0.000 1.030 277 S CA 1.120 59.471 58.200 0.253 0.000 0.999 277 S CB -0.319 62.921 63.200 0.067 0.000 0.844 277 S HN 0.174 nan 8.310 nan 0.000 0.459 278 V N 1.378 121.359 119.914 0.111 0.000 2.407 278 V HA -0.152 3.968 4.120 0.000 0.000 0.248 278 V C 2.535 178.751 176.094 0.203 0.000 1.055 278 V CA 1.855 64.223 62.300 0.113 0.000 1.049 278 V CB -0.794 31.074 31.823 0.076 0.000 0.662 278 V HN 0.546 nan 8.190 nan 0.000 0.455 279 S N -0.610 115.184 115.700 0.157 0.000 2.400 279 S HA -0.254 4.216 4.470 0.000 0.000 0.232 279 S C 1.815 176.443 174.600 0.047 0.000 1.025 279 S CA 1.773 60.043 58.200 0.118 0.000 0.993 279 S CB -0.411 62.756 63.200 -0.055 0.000 0.808 279 S HN 0.805 nan 8.310 nan 0.000 0.478 280 H N 0.669 119.761 119.070 0.037 0.000 2.521 280 H HA 0.152 4.708 4.556 -0.000 0.000 0.286 280 H C 1.724 176.998 175.328 -0.091 0.000 1.034 280 H CA 1.106 57.148 56.048 -0.010 0.000 1.278 280 H CB -0.144 29.609 29.762 -0.016 0.000 1.386 280 H HN 0.341 nan 8.280 nan 0.000 0.567 281 L N -0.818 120.337 121.223 -0.114 0.000 2.291 281 L HA -0.048 4.293 4.340 0.000 0.000 0.214 281 L C 0.310 176.738 176.870 -0.736 0.000 1.120 281 L CA 0.780 55.318 54.840 -0.505 0.000 0.799 281 L CB 0.062 41.619 42.059 -0.838 0.000 0.925 281 L HN 0.257 nan 8.230 nan 0.000 0.446 282 F N -0.964 118.999 119.950 0.021 0.000 2.850 282 F HA 0.253 4.780 4.527 0.000 0.000 0.329 282 F C 1.223 177.019 175.800 -0.006 0.000 1.182 282 F CA -0.595 57.408 58.000 0.007 0.000 1.270 282 F CB -1.332 37.666 39.000 -0.003 0.000 0.979 282 F HN -0.043 nan 8.300 nan 0.000 0.506 283 N N 0.000 118.751 118.700 0.084 0.000 1.763 283 N HA 0.000 4.740 4.740 0.000 0.000 0.220 283 N CA 0.000 53.080 53.050 0.049 0.000 0.885 283 N CB 0.000 38.502 38.487 0.025 0.000 1.341 283 N HN 0.000 nan 8.380 nan 0.000 0.667