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 3ddh_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXKELIKVIA FDADDTLWSN EPFFQEVEKQ YTDLLKPYGT SKEISAALFQ DATA SEQUENCE TEXNNLQILG YGAKAFTISX VETALQISNG KIAADIIRQI VDLGKSLLKX DATA SEQUENCE PIELLPGVKE TLKTLKETGK YKLVVATKGD LLDQENKLER SGLSPYFDHI DATA SEQUENCE EVXSDKTEKE YLRLLSILQI APSELLXVGN SFKSDIQPVL SLGGYGVHIP DATA SEQUENCE FEVXWKHEXX XTFAHERLKQ VKRLDDLLSL LG 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.567 177.584 -0.029 0.000 1.274 0 A CA 0.000 52.041 52.037 0.006 0.000 0.836 0 A CB 0.000 19.021 19.000 0.035 0.000 0.831 3 E N 0.998 121.172 120.200 -0.043 0.000 2.431 3 E HA 0.265 4.639 4.350 0.041 0.000 0.200 3 E C 1.346 177.931 176.600 -0.024 0.000 0.995 3 E CA 0.261 56.646 56.400 -0.025 0.000 0.915 3 E CB 0.296 29.984 29.700 -0.020 0.000 0.930 3 E HN 0.219 nan 8.360 nan 0.000 0.496 4 L N 0.503 121.695 121.223 -0.052 0.000 2.131 4 L HA 0.048 4.413 4.340 0.041 0.000 0.206 4 L C 0.553 177.417 176.870 -0.010 0.000 1.087 4 L CA 0.610 55.431 54.840 -0.032 0.000 0.767 4 L CB -0.360 41.670 42.059 -0.050 0.000 0.917 4 L HN 0.106 nan 8.230 nan 0.000 0.441 5 I N 1.237 121.791 120.570 -0.026 0.000 2.598 5 I HA -0.038 4.157 4.170 0.041 0.000 0.284 5 I C 1.195 177.406 176.117 0.158 0.000 1.140 5 I CA 0.473 61.792 61.300 0.033 0.000 1.420 5 I CB 0.470 38.455 38.000 -0.026 0.000 1.387 5 I HN 0.276 nan 8.210 nan 0.000 0.553 6 K N 4.755 125.235 120.400 0.134 0.000 2.350 6 K HA 0.256 4.600 4.320 0.041 0.000 0.196 6 K C 0.015 176.738 176.600 0.204 0.000 1.084 6 K CA 0.542 56.924 56.287 0.158 0.000 0.967 6 K CB 0.640 33.192 32.500 0.088 0.000 0.950 6 K HN 0.372 nan 8.250 nan 0.000 0.512 7 V N 2.692 122.688 119.914 0.137 0.000 2.588 7 V HA 0.427 4.571 4.120 0.041 0.000 0.304 7 V C -0.440 175.665 176.094 0.019 0.000 1.042 7 V CA -0.777 61.592 62.300 0.114 0.000 0.877 7 V CB 2.274 34.162 31.823 0.108 0.000 0.996 7 V HN 0.010 nan 8.190 nan 0.000 0.425 8 I N 4.109 124.669 120.570 -0.016 0.000 2.354 8 I HA 0.669 4.863 4.170 0.041 0.000 0.286 8 I C 0.409 176.503 176.117 -0.039 0.000 1.007 8 I CA -0.426 60.781 61.300 -0.155 0.000 1.167 8 I CB 1.597 39.426 38.000 -0.285 0.000 1.320 8 I HN 0.685 nan 8.210 nan 0.000 0.458 9 A N 6.863 129.611 122.820 -0.120 0.000 2.301 9 A HA 0.800 5.144 4.320 0.041 0.000 0.312 9 A C -1.031 176.415 177.584 -0.229 0.000 1.182 9 A CA -0.201 51.832 52.037 -0.006 0.000 0.826 9 A CB 0.413 19.433 19.000 0.032 0.000 1.134 9 A HN 0.543 nan 8.150 nan 0.000 0.501 10 F N 0.822 120.799 119.950 0.045 0.000 2.482 10 F HA 0.329 4.882 4.527 0.044 0.000 0.331 10 F C 0.444 176.174 175.800 -0.117 0.000 1.115 10 F CA -0.524 57.466 58.000 -0.016 0.000 0.955 10 F CB 1.745 40.783 39.000 0.064 0.000 1.136 10 F HN 0.730 nan 8.300 nan 0.000 0.452 11 D N 1.592 121.996 120.400 0.008 0.000 2.419 11 D HA 0.338 5.002 4.640 0.041 0.000 0.236 11 D C 0.475 176.648 176.300 -0.212 0.000 1.165 11 D CA 0.544 54.484 54.000 -0.100 0.000 0.882 11 D CB 1.374 42.108 40.800 -0.110 0.000 1.201 11 D HN 0.578 nan 8.370 nan 0.000 0.443 12 A N 2.840 125.443 122.820 -0.362 0.000 1.963 12 A HA 0.102 4.446 4.320 0.041 0.000 0.211 12 A C 0.435 177.462 177.584 -0.927 0.000 1.380 12 A CA 0.053 51.640 52.037 -0.749 0.000 0.690 12 A CB -0.203 18.394 19.000 -0.671 0.000 1.060 12 A HN 0.629 nan 8.150 nan 0.000 0.498 13 D N 2.009 122.077 120.400 -0.554 0.000 2.401 13 D HA 0.258 4.922 4.640 0.041 0.000 0.254 13 D C -0.537 175.489 176.300 -0.457 0.000 1.192 13 D CA 0.766 54.517 54.000 -0.415 0.000 0.885 13 D CB 0.390 41.091 40.800 -0.165 0.000 1.147 13 D HN 0.341 nan 8.370 nan 0.000 0.478 14 D N 1.604 121.677 120.400 -0.545 0.000 3.090 14 D HA -0.151 4.514 4.640 0.041 0.000 0.215 14 D C 0.806 176.873 176.300 -0.389 0.000 1.140 14 D CA 1.099 54.624 54.000 -0.793 0.000 0.937 14 D CB -1.237 38.836 40.800 -1.212 0.000 1.108 14 D HN 0.403 nan 8.370 nan 0.000 0.420 15 T N -0.964 113.388 114.554 -0.336 0.000 3.174 15 T HA 0.237 4.611 4.350 0.041 0.000 0.252 15 T C 2.079 176.676 174.700 -0.171 0.000 0.984 15 T CA 0.057 62.051 62.100 -0.177 0.000 1.113 15 T CB 0.373 69.157 68.868 -0.140 0.000 1.088 15 T HN 0.054 nan 8.240 nan 0.000 0.442 16 L N -0.281 120.704 121.223 -0.398 0.000 2.249 16 L HA 0.300 4.665 4.340 0.041 0.000 0.207 16 L C 0.356 177.191 176.870 -0.058 0.000 1.090 16 L CA 0.309 54.965 54.840 -0.307 0.000 0.802 16 L CB 0.109 41.819 42.059 -0.581 0.000 0.947 16 L HN 0.447 nan 8.230 nan 0.000 0.453 17 W N -3.022 118.279 121.300 0.001 0.000 3.137 17 W HA 0.535 5.217 4.660 0.036 0.000 0.324 17 W C -0.506 176.009 176.519 -0.008 0.000 1.253 17 W CA -1.539 55.816 57.345 0.016 0.000 1.183 17 W CB 0.520 29.981 29.460 0.000 0.000 1.424 17 W HN -0.375 nan 8.180 nan 0.000 0.566 18 S N 1.222 117.148 115.700 0.376 0.000 2.510 18 S HA 0.124 4.618 4.470 0.041 0.000 0.279 18 S C 0.055 174.835 174.600 0.301 0.000 1.284 18 S CA 0.726 59.111 58.200 0.309 0.000 1.059 18 S CB 0.312 63.756 63.200 0.407 0.000 0.901 18 S HN 0.623 nan 8.310 nan 0.000 0.491 19 N N 3.223 122.005 118.700 0.137 0.000 2.559 19 N HA 0.083 4.847 4.740 0.041 0.000 0.247 19 N C 1.442 177.130 175.510 0.296 0.000 1.063 19 N CA 0.424 53.619 53.050 0.241 0.000 0.876 19 N CB -0.154 38.440 38.487 0.178 0.000 1.608 19 N HN 0.744 nan 8.380 nan 0.000 0.467 20 E N 0.635 120.909 120.200 0.124 0.000 2.085 20 E HA -0.094 4.280 4.350 0.041 0.000 0.194 20 E C -0.976 175.820 176.600 0.327 0.000 0.994 20 E CA 1.321 57.842 56.400 0.201 0.000 0.801 20 E CB -0.443 29.350 29.700 0.155 0.000 0.743 20 E HN 0.334 nan 8.360 nan 0.000 0.453 21 P HA -0.155 nan 4.420 nan 0.000 0.216 21 P C 0.954 178.422 177.300 0.280 0.000 1.150 21 P CA 1.091 64.379 63.100 0.314 0.000 0.837 21 P CB -0.153 31.745 31.700 0.330 0.000 0.786 22 F N -1.605 118.456 119.950 0.185 0.000 2.206 22 F HA -0.050 4.496 4.527 0.031 0.000 0.298 22 F C 2.015 177.856 175.800 0.067 0.000 1.090 22 F CA 1.145 59.206 58.000 0.101 0.000 1.323 22 F CB -0.600 38.433 39.000 0.055 0.000 1.028 22 F HN -0.239 nan 8.300 nan 0.000 0.492 23 F N 0.594 120.684 119.950 0.235 0.000 2.171 23 F HA -0.239 4.310 4.527 0.038 0.000 0.300 23 F C 2.551 178.377 175.800 0.044 0.000 1.090 23 F CA 1.481 59.530 58.000 0.082 0.000 1.293 23 F CB -0.560 38.419 39.000 -0.035 0.000 1.013 23 F HN -0.031 nan 8.300 nan 0.000 0.486 24 Q N -0.142 119.806 119.800 0.248 0.000 2.084 24 Q HA -0.231 4.133 4.340 0.041 0.000 0.202 24 Q C 2.152 178.211 176.000 0.098 0.000 0.978 24 Q CA 1.570 57.478 55.803 0.175 0.000 0.844 24 Q CB -0.510 28.330 28.738 0.169 0.000 0.898 24 Q HN 0.353 nan 8.270 nan 0.000 0.426 25 E N 0.486 120.689 120.200 0.004 0.000 2.106 25 E HA -0.092 4.282 4.350 0.041 0.000 0.192 25 E C 1.999 178.536 176.600 -0.104 0.000 0.984 25 E CA 0.615 56.965 56.400 -0.083 0.000 0.806 25 E CB -0.134 29.448 29.700 -0.197 0.000 0.750 25 E HN 0.064 nan 8.360 nan 0.000 0.458 26 V N 0.806 120.626 119.914 -0.156 0.000 2.343 26 V HA -0.246 3.899 4.120 0.041 0.000 0.247 26 V C 2.436 178.608 176.094 0.130 0.000 1.051 26 V CA 2.252 64.520 62.300 -0.053 0.000 1.036 26 V CB -0.523 31.263 31.823 -0.062 0.000 0.654 26 V HN 0.404 nan 8.190 nan 0.000 0.451 27 E N 0.014 120.340 120.200 0.210 0.000 2.110 27 E HA -0.255 4.120 4.350 0.041 0.000 0.193 27 E C 2.366 179.117 176.600 0.252 0.000 0.988 27 E CA 1.139 57.720 56.400 0.302 0.000 0.804 27 E CB -0.117 29.790 29.700 0.344 0.000 0.745 27 E HN 0.404 nan 8.360 nan 0.000 0.458 28 K N 0.653 121.147 120.400 0.156 0.000 2.057 28 K HA -0.213 4.131 4.320 0.041 0.000 0.207 28 K C 2.041 178.699 176.600 0.095 0.000 1.049 28 K CA 1.740 58.093 56.287 0.110 0.000 0.931 28 K CB -0.085 32.454 32.500 0.066 0.000 0.714 28 K HN 0.277 nan 8.250 nan 0.000 0.440 29 Q N -0.919 118.931 119.800 0.083 0.000 2.124 29 Q HA -0.196 4.168 4.340 0.041 0.000 0.202 29 Q C 1.988 178.057 176.000 0.114 0.000 0.977 29 Q CA 1.608 57.452 55.803 0.068 0.000 0.850 29 Q CB -0.286 28.474 28.738 0.038 0.000 0.901 29 Q HN 0.359 nan 8.270 nan 0.000 0.429 30 Y N 1.736 122.055 120.300 0.032 0.000 2.128 30 Y HA -0.281 4.293 4.550 0.040 0.000 0.284 30 Y C 2.638 178.563 175.900 0.041 0.000 1.154 30 Y CA 2.055 60.174 58.100 0.032 0.000 1.149 30 Y CB -0.628 37.852 38.460 0.034 0.000 0.976 30 Y HN 0.224 nan 8.280 nan 0.000 0.505 31 T N -2.425 112.156 114.554 0.045 0.000 2.746 31 T HA -0.182 4.192 4.350 0.041 0.000 0.267 31 T C 1.600 176.265 174.700 -0.059 0.000 1.039 31 T CA 1.529 63.601 62.100 -0.045 0.000 1.142 31 T CB -0.614 68.288 68.868 0.057 0.000 0.866 31 T HN 0.288 nan 8.240 nan 0.000 0.444 32 D N 1.476 121.867 120.400 -0.016 0.000 2.149 32 D HA -0.011 4.653 4.640 0.041 0.000 0.198 32 D C 2.077 178.352 176.300 -0.041 0.000 0.990 32 D CA 0.771 54.759 54.000 -0.021 0.000 0.839 32 D CB -0.351 40.449 40.800 -0.001 0.000 0.948 32 D HN 0.392 nan 8.370 nan 0.000 0.460 33 L N -0.175 121.013 121.223 -0.058 0.000 2.156 33 L HA -0.026 4.338 4.340 0.041 0.000 0.208 33 L C 1.839 178.674 176.870 -0.060 0.000 1.095 33 L CA 0.556 55.363 54.840 -0.055 0.000 0.770 33 L CB -0.010 42.023 42.059 -0.042 0.000 0.914 33 L HN 0.000 nan 8.230 nan 0.000 0.439 34 L N -0.607 120.541 121.223 -0.124 0.000 2.741 34 L HA 0.057 4.421 4.340 0.041 0.000 0.237 34 L C 1.817 178.689 176.870 0.003 0.000 1.178 34 L CA -0.290 54.546 54.840 -0.006 0.000 0.973 34 L CB 0.045 41.995 42.059 -0.181 0.000 1.255 34 L HN 0.047 nan 8.230 nan 0.000 0.498 35 K N 1.946 122.306 120.400 -0.066 0.000 2.113 35 K HA -0.140 4.205 4.320 0.041 0.000 0.208 35 K C -0.658 175.849 176.600 -0.154 0.000 1.047 35 K CA 1.759 57.996 56.287 -0.083 0.000 0.928 35 K CB -1.044 31.412 32.500 -0.072 0.000 0.716 35 K HN 0.132 nan 8.250 nan 0.000 0.446 36 P HA -0.112 nan 4.420 nan 0.000 0.221 36 P C 0.293 177.258 177.300 -0.557 0.000 1.145 36 P CA 1.196 63.990 63.100 -0.509 0.000 0.795 36 P CB -0.027 31.192 31.700 -0.802 0.000 0.775 37 Y N -1.558 118.714 120.300 -0.047 0.000 2.458 37 Y HA 0.513 5.087 4.550 0.040 0.000 0.256 37 Y C 1.445 177.327 175.900 -0.030 0.000 1.159 37 Y CA 0.149 58.226 58.100 -0.038 0.000 1.261 37 Y CB 0.278 38.711 38.460 -0.046 0.000 1.119 37 Y HN -0.113 nan 8.280 nan 0.000 0.524 38 G N -0.569 108.264 108.800 0.054 0.000 2.316 38 G HA2 0.302 4.286 3.960 0.041 0.000 0.296 38 G HA3 0.302 4.286 3.960 0.041 0.000 0.296 38 G C -0.805 174.104 174.900 0.015 0.000 1.399 38 G CA -0.666 44.457 45.100 0.038 0.000 0.833 38 G HN 0.007 nan 8.290 nan 0.000 0.565 39 T N -1.333 113.231 114.554 0.017 0.000 2.813 39 T HA 0.451 4.825 4.350 0.041 0.000 0.297 39 T C 2.019 176.734 174.700 0.025 0.000 1.036 39 T CA 0.812 62.920 62.100 0.013 0.000 1.044 39 T CB 1.236 70.113 68.868 0.014 0.000 0.993 39 T HN 1.669 nan 8.240 nan 0.000 0.535 40 S N 0.894 116.609 115.700 0.025 0.000 2.370 40 S HA -0.222 4.273 4.470 0.041 0.000 0.226 40 S C 1.905 176.541 174.600 0.060 0.000 1.033 40 S CA 1.171 59.397 58.200 0.044 0.000 1.011 40 S CB -0.642 62.584 63.200 0.045 0.000 0.852 40 S HN 0.803 nan 8.310 nan 0.000 0.457 41 K N 1.277 121.705 120.400 0.046 0.000 2.032 41 K HA -0.147 4.198 4.320 0.041 0.000 0.209 41 K C 2.310 178.945 176.600 0.058 0.000 1.048 41 K CA 1.766 58.081 56.287 0.047 0.000 0.927 41 K CB -0.171 32.346 32.500 0.029 0.000 0.712 41 K HN 0.571 nan 8.250 nan 0.000 0.441 42 E N 0.104 120.335 120.200 0.052 0.000 2.072 42 E HA -0.162 4.212 4.350 0.041 0.000 0.191 42 E C 1.973 178.621 176.600 0.079 0.000 0.985 42 E CA 0.876 57.312 56.400 0.060 0.000 0.801 42 E CB 0.033 29.762 29.700 0.048 0.000 0.750 42 E HN 0.247 nan 8.360 nan 0.000 0.452 43 I N 1.001 121.617 120.570 0.078 0.000 2.163 43 I HA -0.212 3.983 4.170 0.041 0.000 0.240 43 I C 2.358 178.577 176.117 0.171 0.000 1.081 43 I CA 1.162 62.518 61.300 0.094 0.000 1.353 43 I CB -1.281 36.738 38.000 0.031 0.000 1.054 43 I HN -0.016 nan 8.210 nan 0.000 0.407 44 S N 0.987 116.792 115.700 0.174 0.000 2.374 44 S HA -0.198 4.297 4.470 0.041 0.000 0.227 44 S C 2.206 176.928 174.600 0.203 0.000 1.037 44 S CA 1.562 59.885 58.200 0.205 0.000 1.024 44 S CB -0.334 62.962 63.200 0.160 0.000 0.861 44 S HN 0.571 nan 8.310 nan 0.000 0.456 45 A N 1.286 124.199 122.820 0.154 0.000 1.898 45 A HA 0.134 4.479 4.320 0.041 0.000 0.216 45 A C 2.353 180.052 177.584 0.192 0.000 1.181 45 A CA 1.694 53.830 52.037 0.166 0.000 0.620 45 A CB -1.057 18.008 19.000 0.107 0.000 0.819 45 A HN 0.528 nan 8.150 nan 0.000 0.442 46 A N -0.521 122.388 122.820 0.149 0.000 1.933 46 A HA -0.017 4.328 4.320 0.041 0.000 0.218 46 A C 2.120 179.781 177.584 0.129 0.000 1.175 46 A CA 1.726 53.836 52.037 0.121 0.000 0.628 46 A CB -0.587 18.469 19.000 0.093 0.000 0.814 46 A HN 0.679 nan 8.150 nan 0.000 0.444 47 L N -1.473 119.855 121.223 0.174 0.000 2.017 47 L HA -0.075 4.289 4.340 0.041 0.000 0.208 47 L C 2.175 179.131 176.870 0.144 0.000 1.073 47 L CA 2.283 57.207 54.840 0.140 0.000 0.745 47 L CB -0.942 41.221 42.059 0.173 0.000 0.894 47 L HN 0.418 nan 8.230 nan 0.000 0.432 48 F N 0.090 120.095 119.950 0.092 0.000 2.134 48 F HA -0.259 4.292 4.527 0.040 0.000 0.299 48 F C 2.567 178.402 175.800 0.058 0.000 1.097 48 F CA 1.972 60.025 58.000 0.089 0.000 1.264 48 F CB -0.333 38.722 39.000 0.091 0.000 1.001 48 F HN 0.265 nan 8.300 nan 0.000 0.479 49 Q N 0.194 120.039 119.800 0.076 0.000 2.124 49 Q HA -0.134 4.230 4.340 0.041 0.000 0.202 49 Q C 2.060 177.999 176.000 -0.102 0.000 0.977 49 Q CA 2.514 58.299 55.803 -0.030 0.000 0.850 49 Q CB -0.819 27.956 28.738 0.061 0.000 0.901 49 Q HN 0.418 nan 8.270 nan 0.000 0.429 50 T N 0.717 115.234 114.554 -0.062 0.000 2.708 50 T HA -0.087 4.288 4.350 0.041 0.000 0.266 50 T C 0.436 175.063 174.700 -0.120 0.000 1.037 50 T CA 0.998 63.054 62.100 -0.073 0.000 1.146 50 T CB -0.198 68.641 68.868 -0.048 0.000 0.865 50 T HN 0.405 nan 8.240 nan 0.000 0.435 54 N N 0.800 119.430 118.700 -0.117 0.000 2.236 54 N HA 0.172 4.936 4.740 0.041 0.000 0.196 54 N C 1.395 176.825 175.510 -0.133 0.000 1.114 54 N CA -0.042 52.946 53.050 -0.105 0.000 0.859 54 N CB 0.694 39.125 38.487 -0.093 0.000 0.982 54 N HN 0.127 nan 8.380 nan 0.000 0.493 55 L N 1.157 122.278 121.223 -0.170 0.000 2.093 55 L HA -0.022 4.342 4.340 0.041 0.000 0.208 55 L C 1.953 178.711 176.870 -0.187 0.000 1.085 55 L CA 1.652 56.346 54.840 -0.243 0.000 0.755 55 L CB -0.169 41.729 42.059 -0.269 0.000 0.904 55 L HN 0.117 nan 8.230 nan 0.000 0.435 56 Q N -0.724 119.004 119.800 -0.120 0.000 2.369 56 Q HA -0.053 4.311 4.340 0.041 0.000 0.206 56 Q C 1.920 177.880 176.000 -0.066 0.000 0.963 56 Q CA 1.664 57.418 55.803 -0.081 0.000 0.894 56 Q CB 0.237 28.941 28.738 -0.055 0.000 0.965 56 Q HN 0.761 nan 8.270 nan 0.000 0.475 57 I N -4.763 115.765 120.570 -0.071 0.000 3.883 57 I HA 0.038 4.233 4.170 0.041 0.000 0.305 57 I C 1.635 177.719 176.117 -0.054 0.000 1.247 57 I CA 0.203 61.471 61.300 -0.052 0.000 1.350 57 I CB 0.043 38.018 38.000 -0.041 0.000 1.194 57 I HN -0.052 nan 8.210 nan 0.000 0.441 58 L N 1.346 122.525 121.223 -0.075 0.000 2.408 58 L HA 0.442 4.807 4.340 0.041 0.000 0.215 58 L C 1.647 178.465 176.870 -0.085 0.000 1.081 58 L CA 0.707 55.509 54.840 -0.064 0.000 0.840 58 L CB -0.492 41.532 42.059 -0.058 0.000 1.002 58 L HN 0.570 nan 8.230 nan 0.000 0.468 59 G N 0.031 108.728 108.800 -0.171 0.000 2.566 59 G HA2 -0.328 3.656 3.960 0.041 0.000 0.280 59 G HA3 -0.328 3.656 3.960 0.041 0.000 0.280 59 G C -0.560 174.118 174.900 -0.369 0.000 1.225 59 G CA 0.119 45.044 45.100 -0.291 0.000 0.966 59 G HN 0.123 nan 8.290 nan 0.000 0.560 60 Y N 0.900 121.197 120.300 -0.006 0.000 2.496 60 Y HA 0.607 5.181 4.550 0.041 0.000 0.331 60 Y C 1.037 176.945 175.900 0.014 0.000 1.140 60 Y CA 0.560 58.655 58.100 -0.008 0.000 1.166 60 Y CB 1.644 40.080 38.460 -0.040 0.000 1.249 60 Y HN 2.084 nan 8.280 nan 0.000 0.479 61 G N -0.319 108.601 108.800 0.200 0.000 2.408 61 G HA2 0.191 4.176 3.960 0.041 0.000 0.682 61 G HA3 0.191 4.176 3.960 0.041 0.000 0.682 61 G C 0.256 175.304 174.900 0.248 0.000 1.303 61 G CA -0.297 44.906 45.100 0.172 0.000 0.966 61 G HN 1.005 nan 8.290 nan 0.000 0.560 62 A N -0.306 122.682 122.820 0.281 0.000 1.969 62 A HA 0.105 4.449 4.320 0.041 0.000 0.218 62 A C 2.204 179.928 177.584 0.233 0.000 1.169 62 A CA 2.269 54.493 52.037 0.312 0.000 0.635 62 A CB -0.352 18.776 19.000 0.214 0.000 0.810 62 A HN 0.675 nan 8.150 nan 0.000 0.445 63 K N -0.275 120.218 120.400 0.155 0.000 2.057 63 K HA 0.001 4.346 4.320 0.041 0.000 0.206 63 K C 2.366 179.027 176.600 0.102 0.000 1.050 63 K CA 0.984 57.333 56.287 0.103 0.000 0.935 63 K CB -0.302 32.238 32.500 0.066 0.000 0.715 63 K HN 0.417 nan 8.250 nan 0.000 0.439 64 A N 1.325 124.215 122.820 0.117 0.000 1.865 64 A HA -0.204 4.140 4.320 0.041 0.000 0.217 64 A C 2.015 179.678 177.584 0.133 0.000 1.191 64 A CA 1.340 53.431 52.037 0.090 0.000 0.623 64 A CB -0.800 18.242 19.000 0.070 0.000 0.826 64 A HN 0.306 nan 8.150 nan 0.000 0.444 65 F N 1.516 121.494 119.950 0.047 0.000 2.095 65 F HA -0.185 4.367 4.527 0.042 0.000 0.298 65 F C 2.597 178.387 175.800 -0.017 0.000 1.104 65 F CA 2.254 60.281 58.000 0.046 0.000 1.232 65 F CB -0.844 38.259 39.000 0.172 0.000 0.987 65 F HN 0.240 nan 8.300 nan 0.000 0.475 66 T N 1.308 115.901 114.554 0.064 0.000 2.635 66 T HA -0.242 4.132 4.350 0.041 0.000 0.267 66 T C 2.170 176.809 174.700 -0.101 0.000 1.040 66 T CA 2.165 64.232 62.100 -0.055 0.000 1.156 66 T CB -0.613 68.271 68.868 0.027 0.000 0.863 66 T HN 0.280 nan 8.240 nan 0.000 0.430 67 I N 0.712 121.253 120.570 -0.049 0.000 2.286 67 I HA -0.109 4.085 4.170 0.041 0.000 0.248 67 I C 1.654 177.718 176.117 -0.090 0.000 1.115 67 I CA 0.405 61.673 61.300 -0.052 0.000 1.392 67 I CB -0.364 37.621 38.000 -0.025 0.000 1.065 67 I HN 0.117 nan 8.210 nan 0.000 0.418 71 E N 1.111 121.289 120.200 -0.037 0.000 2.110 71 E HA -0.220 4.154 4.350 0.041 0.000 0.193 71 E C 1.766 178.353 176.600 -0.023 0.000 0.988 71 E CA 2.247 58.627 56.400 -0.033 0.000 0.804 71 E CB -0.014 29.662 29.700 -0.042 0.000 0.745 71 E HN 0.680 nan 8.360 nan 0.000 0.458 72 T N 0.567 115.121 114.554 -0.001 0.000 2.821 72 T HA -0.051 4.323 4.350 0.041 0.000 0.267 72 T C 1.884 176.595 174.700 0.018 0.000 1.046 72 T CA 1.113 63.232 62.100 0.032 0.000 1.139 72 T CB -0.270 68.656 68.868 0.097 0.000 0.871 72 T HN 0.361 nan 8.240 nan 0.000 0.454 73 A N 1.456 124.302 122.820 0.043 0.000 1.883 73 A HA -0.013 4.331 4.320 0.041 0.000 0.217 73 A C 2.302 179.793 177.584 -0.154 0.000 1.186 73 A CA 1.260 53.260 52.037 -0.062 0.000 0.624 73 A CB -0.891 18.110 19.000 0.002 0.000 0.822 73 A HN 0.464 nan 8.150 nan 0.000 0.444 74 L N -1.206 119.961 121.223 -0.094 0.000 2.017 74 L HA -0.233 4.132 4.340 0.041 0.000 0.208 74 L C 2.898 179.700 176.870 -0.112 0.000 1.073 74 L CA 1.801 56.579 54.840 -0.103 0.000 0.745 74 L CB -0.521 41.502 42.059 -0.060 0.000 0.894 74 L HN 0.484 nan 8.230 nan 0.000 0.432 75 Q N 0.645 120.396 119.800 -0.082 0.000 2.016 75 Q HA -0.197 4.167 4.340 0.041 0.000 0.200 75 Q C 2.069 178.015 176.000 -0.089 0.000 0.978 75 Q CA 1.772 57.535 55.803 -0.067 0.000 0.833 75 Q CB -0.362 28.353 28.738 -0.038 0.000 0.895 75 Q HN 0.492 nan 8.270 nan 0.000 0.427 76 I N 0.186 120.690 120.570 -0.110 0.000 2.830 76 I HA -0.147 4.047 4.170 0.041 0.000 0.263 76 I C 1.198 177.178 176.117 -0.228 0.000 1.230 76 I CA 1.200 62.433 61.300 -0.110 0.000 1.480 76 I CB -0.032 37.931 38.000 -0.062 0.000 1.095 76 I HN 0.355 nan 8.210 nan 0.000 0.455 77 S N -0.196 115.252 115.700 -0.421 0.000 2.556 77 S HA 0.016 4.511 4.470 0.041 0.000 0.216 77 S C 1.026 175.492 174.600 -0.223 0.000 0.970 77 S CA 0.183 57.995 58.200 -0.646 0.000 0.912 77 S CB -0.320 62.286 63.200 -0.990 0.000 0.790 77 S HN 0.583 nan 8.310 nan 0.000 0.504 78 N N 1.410 120.031 118.700 -0.133 0.000 2.710 78 N HA -0.198 4.566 4.740 0.041 0.000 0.249 78 N C 0.860 176.334 175.510 -0.061 0.000 1.059 78 N CA 1.267 54.278 53.050 -0.065 0.000 0.720 78 N CB -1.721 36.754 38.487 -0.021 0.000 0.983 78 N HN 1.213 nan 8.380 nan 0.000 0.544 79 G N -2.682 106.064 108.800 -0.090 0.000 2.184 79 G HA2 -0.326 3.658 3.960 0.041 0.000 0.264 79 G HA3 -0.326 3.658 3.960 0.041 0.000 0.264 79 G C 1.021 175.891 174.900 -0.051 0.000 0.975 79 G CA 1.457 46.518 45.100 -0.065 0.000 0.642 79 G HN 1.097 nan 8.290 nan 0.000 0.536 80 K N -0.338 120.030 120.400 -0.055 0.000 2.288 80 K HA 0.529 4.874 4.320 0.041 0.000 0.201 80 K C 1.422 178.036 176.600 0.024 0.000 1.048 80 K CA 1.011 57.304 56.287 0.011 0.000 0.956 80 K CB -0.034 32.521 32.500 0.091 0.000 0.746 80 K HN 1.133 nan 8.250 nan 0.000 0.461 81 I N 1.132 121.672 120.570 -0.050 0.000 2.752 81 I HA 0.298 4.492 4.170 0.041 0.000 0.287 81 I C 0.620 176.747 176.117 0.017 0.000 1.188 81 I CA -0.431 60.868 61.300 -0.002 0.000 1.427 81 I CB 1.060 38.995 38.000 -0.110 0.000 1.365 81 I HN 0.426 nan 8.210 nan 0.000 0.585 82 A N 5.615 128.462 122.820 0.045 0.000 2.351 82 A HA 0.523 4.868 4.320 0.041 0.000 0.257 82 A C 1.109 178.704 177.584 0.019 0.000 1.087 82 A CA 0.206 52.261 52.037 0.030 0.000 0.798 82 A CB 0.837 19.858 19.000 0.035 0.000 1.033 82 A HN 1.033 nan 8.150 nan 0.000 0.488 83 A N 0.837 123.664 122.820 0.013 0.000 1.933 83 A HA -0.123 4.222 4.320 0.041 0.000 0.218 83 A C 1.548 179.141 177.584 0.014 0.000 1.175 83 A CA 1.974 54.017 52.037 0.010 0.000 0.628 83 A CB -0.628 18.376 19.000 0.007 0.000 0.814 83 A HN 0.811 nan 8.150 nan 0.000 0.444 84 D N 0.207 120.616 120.400 0.016 0.000 2.172 84 D HA -0.176 4.488 4.640 0.041 0.000 0.196 84 D C 1.810 178.123 176.300 0.022 0.000 0.999 84 D CA 1.273 55.283 54.000 0.017 0.000 0.856 84 D CB -0.228 40.582 40.800 0.016 0.000 0.934 84 D HN 0.406 nan 8.370 nan 0.000 0.453 85 I N 0.566 121.153 120.570 0.027 0.000 2.333 85 I HA -0.130 4.064 4.170 0.041 0.000 0.246 85 I C 2.549 178.687 176.117 0.035 0.000 1.106 85 I CA 0.497 61.817 61.300 0.033 0.000 1.411 85 I CB -0.755 37.271 38.000 0.044 0.000 1.082 85 I HN 0.016 nan 8.210 nan 0.000 0.420 86 I N 0.879 121.465 120.570 0.027 0.000 2.194 86 I HA -0.349 3.846 4.170 0.041 0.000 0.246 86 I C 2.791 178.925 176.117 0.028 0.000 1.093 86 I CA 1.368 62.684 61.300 0.026 0.000 1.355 86 I CB -0.479 37.528 38.000 0.011 0.000 1.046 86 I HN 0.192 nan 8.210 nan 0.000 0.413 87 R N 1.432 121.946 120.500 0.023 0.000 2.083 87 R HA -0.212 4.152 4.340 0.041 0.000 0.237 87 R C 2.155 178.472 176.300 0.029 0.000 1.137 87 R CA 1.813 57.926 56.100 0.022 0.000 0.951 87 R CB -0.619 29.691 30.300 0.017 0.000 0.851 87 R HN 0.417 nan 8.270 nan 0.000 0.434 88 Q N -0.248 119.572 119.800 0.034 0.000 2.096 88 Q HA -0.144 4.221 4.340 0.041 0.000 0.204 88 Q C 2.245 178.279 176.000 0.057 0.000 0.982 88 Q CA 1.942 57.769 55.803 0.041 0.000 0.850 88 Q CB -0.214 28.548 28.738 0.040 0.000 0.901 88 Q HN 0.429 nan 8.270 nan 0.000 0.422 89 I N -0.022 120.591 120.570 0.072 0.000 2.226 89 I HA -0.258 3.936 4.170 0.041 0.000 0.245 89 I C 2.214 178.359 176.117 0.048 0.000 1.100 89 I CA 0.844 62.203 61.300 0.097 0.000 1.374 89 I CB -0.259 37.821 38.000 0.133 0.000 1.057 89 I HN 0.041 nan 8.210 nan 0.000 0.413 90 V N 0.767 120.701 119.914 0.033 0.000 2.343 90 V HA -0.294 3.851 4.120 0.041 0.000 0.247 90 V C 2.026 178.136 176.094 0.027 0.000 1.051 90 V CA 1.974 64.286 62.300 0.020 0.000 1.036 90 V CB -0.684 31.148 31.823 0.016 0.000 0.654 90 V HN 0.401 nan 8.190 nan 0.000 0.451 91 D N -0.044 120.375 120.400 0.031 0.000 2.144 91 D HA -0.109 4.556 4.640 0.041 0.000 0.199 91 D C 2.163 178.489 176.300 0.043 0.000 0.984 91 D CA 1.007 55.027 54.000 0.033 0.000 0.834 91 D CB -0.229 40.590 40.800 0.031 0.000 0.955 91 D HN 0.329 nan 8.370 nan 0.000 0.465 92 L N 0.611 121.863 121.223 0.048 0.000 1.989 92 L HA -0.129 4.235 4.340 0.041 0.000 0.211 92 L C 2.581 179.487 176.870 0.059 0.000 1.071 92 L CA 1.622 56.494 54.840 0.054 0.000 0.749 92 L CB -0.792 41.307 42.059 0.067 0.000 0.890 92 L HN 0.112 nan 8.230 nan 0.000 0.431 93 G N -0.277 108.553 108.800 0.050 0.000 2.440 93 G HA2 -0.266 3.718 3.960 0.041 0.000 0.218 93 G HA3 -0.266 3.718 3.960 0.041 0.000 0.218 93 G C 1.654 176.586 174.900 0.054 0.000 1.154 93 G CA 0.686 45.828 45.100 0.070 0.000 0.767 93 G HN 0.305 nan 8.290 nan 0.000 0.552 94 K N 0.868 121.293 120.400 0.040 0.000 2.209 94 K HA -0.065 4.279 4.320 0.041 0.000 0.204 94 K C 2.905 179.521 176.600 0.026 0.000 1.048 94 K CA 1.229 57.533 56.287 0.028 0.000 0.940 94 K CB -0.060 32.453 32.500 0.021 0.000 0.729 94 K HN 0.471 nan 8.250 nan 0.000 0.451 95 S N 1.122 116.857 115.700 0.060 0.000 2.423 95 S HA -0.101 4.393 4.470 0.041 0.000 0.231 95 S C 1.936 176.595 174.600 0.098 0.000 1.014 95 S CA 0.760 59.027 58.200 0.111 0.000 0.965 95 S CB -0.465 62.850 63.200 0.192 0.000 0.785 95 S HN 0.209 nan 8.310 nan 0.000 0.495 96 L N 0.530 121.784 121.223 0.053 0.000 2.127 96 L HA -0.001 4.363 4.340 0.041 0.000 0.211 96 L C 2.245 179.010 176.870 -0.176 0.000 1.089 96 L CA 1.095 55.854 54.840 -0.135 0.000 0.757 96 L CB -0.583 41.292 42.059 -0.307 0.000 0.899 96 L HN 0.347 nan 8.230 nan 0.000 0.434 97 L N -1.060 120.109 121.223 -0.089 0.000 2.552 97 L HA -0.012 4.353 4.340 0.041 0.000 0.227 97 L C 0.868 177.666 176.870 -0.120 0.000 1.146 97 L CA 0.590 55.381 54.840 -0.081 0.000 0.858 97 L CB -0.275 41.765 42.059 -0.032 0.000 0.969 97 L HN 0.187 nan 8.230 nan 0.000 0.451 101 I N 1.613 122.033 120.570 -0.250 0.000 2.304 101 I HA 0.248 4.443 4.170 0.041 0.000 0.291 101 I C 0.323 176.390 176.117 -0.083 0.000 1.018 101 I CA -0.237 60.884 61.300 -0.298 0.000 1.260 101 I CB 0.831 38.530 38.000 -0.500 0.000 1.390 101 I HN 0.366 nan 8.210 nan 0.000 0.475 102 E N 6.765 126.987 120.200 0.037 0.000 2.141 102 E HA 0.420 4.794 4.350 0.041 0.000 0.259 102 E C -0.624 176.097 176.600 0.202 0.000 0.883 102 E CA -0.600 55.865 56.400 0.109 0.000 0.744 102 E CB 1.964 31.734 29.700 0.118 0.000 1.150 102 E HN 0.441 nan 8.360 nan 0.000 0.420 103 L N 3.582 124.915 121.223 0.183 0.000 2.461 103 L HA 0.157 4.522 4.340 0.041 0.000 0.272 103 L C 0.310 177.284 176.870 0.173 0.000 1.197 103 L CA -0.042 54.926 54.840 0.213 0.000 0.836 103 L CB 0.207 42.366 42.059 0.167 0.000 1.105 103 L HN 0.400 nan 8.230 nan 0.000 0.477 104 L N 2.867 124.188 121.223 0.163 0.000 2.439 104 L HA 0.336 4.700 4.340 0.041 0.000 0.259 104 L C -1.974 174.946 176.870 0.084 0.000 1.129 104 L CA -1.854 53.066 54.840 0.134 0.000 0.803 104 L CB 0.584 42.727 42.059 0.140 0.000 1.161 104 L HN 0.362 nan 8.230 nan 0.000 0.462 105 P HA 0.026 nan 4.420 nan 0.000 0.262 105 P C 0.550 177.863 177.300 0.022 0.000 1.182 105 P CA 0.793 63.914 63.100 0.035 0.000 0.761 105 P CB 0.529 32.241 31.700 0.020 0.000 0.795 106 G N 1.568 110.375 108.800 0.011 0.000 2.189 106 G HA2 -0.311 3.673 3.960 0.041 0.000 0.267 106 G HA3 -0.311 3.673 3.960 0.041 0.000 0.267 106 G C 0.984 175.872 174.900 -0.021 0.000 0.975 106 G CA 0.322 45.418 45.100 -0.006 0.000 0.644 106 G HN 0.408 nan 8.290 nan 0.000 0.537 107 V N 0.702 120.611 119.914 -0.008 0.000 2.283 107 V HA -0.089 4.055 4.120 0.041 0.000 0.243 107 V C 2.697 178.741 176.094 -0.084 0.000 1.039 107 V CA 2.867 65.147 62.300 -0.034 0.000 1.016 107 V CB -0.351 31.479 31.823 0.013 0.000 0.650 107 V HN 0.528 nan 8.190 nan 0.000 0.449 108 K N 0.182 120.556 120.400 -0.043 0.000 2.032 108 K HA -0.205 4.140 4.320 0.041 0.000 0.209 108 K C 2.072 178.551 176.600 -0.202 0.000 1.048 108 K CA 1.656 57.894 56.287 -0.081 0.000 0.927 108 K CB -0.205 32.304 32.500 0.014 0.000 0.712 108 K HN 0.317 nan 8.250 nan 0.000 0.441 109 E N -0.082 120.042 120.200 -0.128 0.000 2.150 109 E HA -0.098 4.276 4.350 0.041 0.000 0.193 109 E C 2.042 178.542 176.600 -0.167 0.000 0.985 109 E CA 1.428 57.748 56.400 -0.133 0.000 0.814 109 E CB -0.433 29.225 29.700 -0.070 0.000 0.752 109 E HN 0.403 nan 8.360 nan 0.000 0.466 110 T N 1.702 116.165 114.554 -0.153 0.000 2.737 110 T HA -0.059 4.316 4.350 0.041 0.000 0.265 110 T C 2.142 176.700 174.700 -0.236 0.000 1.038 110 T CA 0.823 62.840 62.100 -0.138 0.000 1.144 110 T CB -0.227 68.593 68.868 -0.080 0.000 0.866 110 T HN 0.082 nan 8.240 nan 0.000 0.434 111 L N 0.627 121.616 121.223 -0.390 0.000 2.056 111 L HA -0.048 4.316 4.340 0.041 0.000 0.207 111 L C 2.732 179.156 176.870 -0.744 0.000 1.078 111 L CA 1.291 55.781 54.840 -0.583 0.000 0.749 111 L CB -0.467 41.180 42.059 -0.687 0.000 0.901 111 L HN 0.205 nan 8.230 nan 0.000 0.433 112 K N -0.221 119.612 120.400 -0.945 0.000 2.057 112 K HA -0.174 4.171 4.320 0.041 0.000 0.207 112 K C 2.016 178.440 176.600 -0.292 0.000 1.049 112 K CA 1.929 57.759 56.287 -0.761 0.000 0.931 112 K CB -0.036 32.161 32.500 -0.506 0.000 0.714 112 K HN 0.219 nan 8.250 nan 0.000 0.440 113 T N 1.948 116.372 114.554 -0.216 0.000 2.708 113 T HA -0.114 4.260 4.350 0.041 0.000 0.266 113 T C 1.839 176.508 174.700 -0.051 0.000 1.037 113 T CA 1.358 63.399 62.100 -0.098 0.000 1.146 113 T CB -0.173 68.652 68.868 -0.072 0.000 0.865 113 T HN 0.149 nan 8.240 nan 0.000 0.435 114 L N 0.706 121.893 121.223 -0.061 0.000 2.012 114 L HA -0.150 4.214 4.340 0.041 0.000 0.210 114 L C 2.675 179.585 176.870 0.067 0.000 1.073 114 L CA 1.385 56.249 54.840 0.039 0.000 0.748 114 L CB -0.522 41.540 42.059 0.005 0.000 0.891 114 L HN 0.193 nan 8.230 nan 0.000 0.431 115 K N 0.903 121.296 120.400 -0.012 0.000 2.032 115 K HA -0.225 4.119 4.320 0.041 0.000 0.209 115 K C 1.836 178.465 176.600 0.049 0.000 1.048 115 K CA 1.707 58.021 56.287 0.045 0.000 0.927 115 K CB -0.195 32.372 32.500 0.112 0.000 0.712 115 K HN 0.288 nan 8.250 nan 0.000 0.441 116 E N -0.528 119.687 120.200 0.025 0.000 2.265 116 E HA -0.148 4.226 4.350 0.041 0.000 0.196 116 E C 1.693 178.301 176.600 0.013 0.000 0.996 116 E CA 1.521 57.934 56.400 0.022 0.000 0.832 116 E CB -0.174 29.531 29.700 0.009 0.000 0.756 116 E HN 0.692 nan 8.360 nan 0.000 0.491 117 T N -2.732 111.834 114.554 0.019 0.000 2.867 117 T HA -0.038 4.337 4.350 0.041 0.000 0.268 117 T C 1.791 176.467 174.700 -0.039 0.000 1.057 117 T CA 0.940 63.036 62.100 -0.006 0.000 1.136 117 T CB -0.214 68.654 68.868 0.000 0.000 0.874 117 T HN 0.303 nan 8.240 nan 0.000 0.466 118 G N 1.298 110.087 108.800 -0.019 0.000 2.184 118 G HA2 -0.349 3.636 3.960 0.041 0.000 0.264 118 G HA3 -0.349 3.636 3.960 0.041 0.000 0.264 118 G C 0.703 175.545 174.900 -0.097 0.000 0.975 118 G CA 0.759 45.839 45.100 -0.032 0.000 0.642 118 G HN 0.686 nan 8.290 nan 0.000 0.536 119 K N -0.962 119.304 120.400 -0.222 0.000 2.305 119 K HA 0.305 4.650 4.320 0.041 0.000 0.199 119 K C 0.323 176.570 176.600 -0.589 0.000 1.047 119 K CA 0.569 56.555 56.287 -0.502 0.000 0.976 119 K CB 0.052 32.054 32.500 -0.831 0.000 0.765 119 K HN 0.495 nan 8.250 nan 0.000 0.474 120 Y N -0.272 120.036 120.300 0.014 0.000 2.605 120 Y HA 0.396 4.971 4.550 0.041 0.000 0.343 120 Y C -0.456 175.471 175.900 0.044 0.000 1.036 120 Y CA -1.468 56.648 58.100 0.027 0.000 1.065 120 Y CB 0.974 39.453 38.460 0.032 0.000 1.288 120 Y HN -0.395 nan 8.280 nan 0.000 0.481 121 K N 2.267 122.815 120.400 0.246 0.000 2.201 121 K HA 0.479 4.823 4.320 0.041 0.000 0.278 121 K C -1.129 175.608 176.600 0.227 0.000 1.027 121 K CA -0.293 56.113 56.287 0.198 0.000 0.909 121 K CB 1.013 33.610 32.500 0.163 0.000 1.062 121 K HN 0.601 nan 8.250 nan 0.000 0.465 122 L N 3.247 124.606 121.223 0.227 0.000 2.296 122 L HA 0.493 4.857 4.340 0.041 0.000 0.286 122 L C 0.071 177.224 176.870 0.472 0.000 1.023 122 L CA -1.165 53.844 54.840 0.281 0.000 0.812 122 L CB 1.526 43.610 42.059 0.042 0.000 1.223 122 L HN 0.306 nan 8.230 nan 0.000 0.421 123 V N 1.251 121.484 119.914 0.532 0.000 3.040 123 V HA 0.654 4.798 4.120 0.041 0.000 0.312 123 V C -0.386 175.879 176.094 0.284 0.000 1.115 123 V CA -0.785 61.766 62.300 0.419 0.000 0.998 123 V CB 2.219 34.183 31.823 0.235 0.000 1.042 123 V HN 0.351 nan 8.190 nan 0.000 0.433 124 V N 2.320 122.159 119.914 -0.125 0.000 2.481 124 V HA 0.800 4.945 4.120 0.041 0.000 0.286 124 V C 0.629 176.626 176.094 -0.162 0.000 1.042 124 V CA 0.324 62.470 62.300 -0.256 0.000 0.928 124 V CB 1.254 32.776 31.823 -0.501 0.000 0.986 124 V HN 1.397 nan 8.190 nan 0.000 0.462 125 A N 3.529 126.287 122.820 -0.102 0.000 2.363 125 A HA 0.750 5.094 4.320 0.041 0.000 0.296 125 A C -0.245 177.262 177.584 -0.128 0.000 1.237 125 A CA -0.401 51.576 52.037 -0.100 0.000 0.773 125 A CB 1.347 20.340 19.000 -0.011 0.000 1.153 125 A HN 0.766 nan 8.150 nan 0.000 0.473 126 T N 1.648 116.109 114.554 -0.155 0.000 2.923 126 T HA 0.456 4.831 4.350 0.041 0.000 0.311 126 T C -0.471 174.138 174.700 -0.152 0.000 1.183 126 T CA -0.579 61.429 62.100 -0.153 0.000 1.020 126 T CB 0.886 69.675 68.868 -0.132 0.000 1.165 126 T HN 0.634 nan 8.240 nan 0.000 0.482 127 K N 1.429 121.724 120.400 -0.174 0.000 2.117 127 K HA 0.695 5.039 4.320 0.041 0.000 0.240 127 K C 0.689 177.244 176.600 -0.075 0.000 1.031 127 K CA 0.003 56.196 56.287 -0.158 0.000 0.909 127 K CB 0.633 32.946 32.500 -0.310 0.000 1.097 127 K HN 1.070 nan 8.250 nan 0.000 0.492 128 G N 0.551 109.351 108.800 0.000 0.000 2.466 128 G HA2 -0.150 3.835 3.960 0.041 0.000 0.316 128 G HA3 -0.150 3.835 3.960 0.041 0.000 0.316 128 G C -1.533 173.397 174.900 0.050 0.000 1.270 128 G CA -0.898 44.233 45.100 0.052 0.000 0.982 128 G HN 0.568 nan 8.290 nan 0.000 0.506 129 D N 0.501 120.937 120.400 0.061 0.000 2.390 129 D HA 0.284 4.948 4.640 0.041 0.000 0.249 129 D C 1.611 177.927 176.300 0.027 0.000 1.144 129 D CA -0.234 53.794 54.000 0.047 0.000 0.880 129 D CB 1.756 42.588 40.800 0.054 0.000 1.182 129 D HN 0.464 nan 8.370 nan 0.000 0.451 130 L N 4.085 125.318 121.223 0.016 0.000 2.017 130 L HA -0.177 4.187 4.340 0.041 0.000 0.208 130 L C 1.864 178.737 176.870 0.004 0.000 1.073 130 L CA 1.620 56.462 54.840 0.005 0.000 0.745 130 L CB -0.598 41.464 42.059 0.005 0.000 0.894 130 L HN 0.428 nan 8.230 nan 0.000 0.432 131 L N -0.255 120.972 121.223 0.007 0.000 2.056 131 L HA -0.165 4.199 4.340 0.041 0.000 0.207 131 L C 2.137 179.004 176.870 -0.005 0.000 1.078 131 L CA 2.179 57.019 54.840 0.000 0.000 0.749 131 L CB -0.986 41.074 42.059 0.001 0.000 0.901 131 L HN 0.509 nan 8.230 nan 0.000 0.433 132 D N -1.370 119.033 120.400 0.005 0.000 2.097 132 D HA -0.212 4.453 4.640 0.041 0.000 0.195 132 D C 2.011 178.311 176.300 -0.001 0.000 0.989 132 D CA 1.207 55.208 54.000 0.001 0.000 0.827 132 D CB 0.025 40.843 40.800 0.030 0.000 0.966 132 D HN 0.354 nan 8.370 nan 0.000 0.456 133 Q N 0.209 120.022 119.800 0.022 0.000 2.167 133 Q HA -0.109 4.256 4.340 0.041 0.000 0.202 133 Q C 2.159 178.170 176.000 0.020 0.000 0.970 133 Q CA 0.942 56.773 55.803 0.046 0.000 0.855 133 Q CB -0.193 28.566 28.738 0.035 0.000 0.911 133 Q HN 0.604 nan 8.270 nan 0.000 0.438 134 E N 0.448 120.643 120.200 -0.007 0.000 2.072 134 E HA -0.129 4.245 4.350 0.041 0.000 0.191 134 E C 1.764 178.341 176.600 -0.037 0.000 0.985 134 E CA 0.626 57.016 56.400 -0.017 0.000 0.801 134 E CB 0.014 29.706 29.700 -0.013 0.000 0.750 134 E HN 0.308 nan 8.360 nan 0.000 0.452 135 N N 1.135 119.804 118.700 -0.052 0.000 2.120 135 N HA -0.130 4.635 4.740 0.041 0.000 0.188 135 N C 1.542 176.962 175.510 -0.148 0.000 1.024 135 N CA 1.029 54.029 53.050 -0.083 0.000 0.852 135 N CB -0.095 38.344 38.487 -0.080 0.000 1.003 135 N HN 0.104 nan 8.380 nan 0.000 0.424 136 K N 0.298 120.586 120.400 -0.186 0.000 2.032 136 K HA -0.102 4.242 4.320 0.041 0.000 0.209 136 K C 1.908 178.231 176.600 -0.462 0.000 1.048 136 K CA 0.759 56.801 56.287 -0.408 0.000 0.927 136 K CB -0.297 31.965 32.500 -0.396 0.000 0.712 136 K HN 0.018 nan 8.250 nan 0.000 0.441 137 L N 1.751 122.881 121.223 -0.156 0.000 2.046 137 L HA -0.186 4.178 4.340 0.041 0.000 0.208 137 L C 2.072 178.920 176.870 -0.035 0.000 1.077 137 L CA 1.822 56.666 54.840 0.007 0.000 0.747 137 L CB -0.307 41.794 42.059 0.071 0.000 0.896 137 L HN 0.139 nan 8.230 nan 0.000 0.432 138 E N -0.108 120.054 120.200 -0.063 0.000 2.058 138 E HA -0.216 4.158 4.350 0.041 0.000 0.194 138 E C 2.306 178.854 176.600 -0.087 0.000 0.997 138 E CA 1.255 57.620 56.400 -0.058 0.000 0.801 138 E CB -0.273 29.394 29.700 -0.054 0.000 0.746 138 E HN 0.543 nan 8.360 nan 0.000 0.450 139 R N 0.783 121.194 120.500 -0.148 0.000 2.237 139 R HA -0.034 4.331 4.340 0.041 0.000 0.219 139 R C 2.406 178.612 176.300 -0.157 0.000 1.080 139 R CA 1.094 57.098 56.100 -0.159 0.000 0.995 139 R CB -0.199 29.971 30.300 -0.217 0.000 0.875 139 R HN 0.133 nan 8.270 nan 0.000 0.462 140 S N -0.752 114.847 115.700 -0.169 0.000 2.461 140 S HA 0.028 4.523 4.470 0.041 0.000 0.228 140 S C 1.613 176.234 174.600 0.035 0.000 1.005 140 S CA 0.717 58.865 58.200 -0.086 0.000 0.942 140 S CB 0.322 63.514 63.200 -0.012 0.000 0.776 140 S HN 0.472 nan 8.310 nan 0.000 0.514 141 G N 1.010 109.822 108.800 0.019 0.000 2.179 141 G HA2 -0.233 3.751 3.960 0.041 0.000 0.260 141 G HA3 -0.233 3.751 3.960 0.041 0.000 0.260 141 G C 0.569 175.503 174.900 0.057 0.000 0.977 141 G CA 0.495 45.614 45.100 0.032 0.000 0.641 141 G HN 0.552 nan 8.290 nan 0.000 0.533 142 L N 0.661 121.976 121.223 0.154 0.000 2.567 142 L HA 0.227 4.591 4.340 0.041 0.000 0.225 142 L C 2.659 179.643 176.870 0.191 0.000 1.119 142 L CA 0.877 55.889 54.840 0.286 0.000 0.871 142 L CB 0.012 42.372 42.059 0.501 0.000 1.036 142 L HN 0.280 nan 8.230 nan 0.000 0.459 143 S N 1.105 116.865 115.700 0.100 0.000 2.387 143 S HA -0.099 4.396 4.470 0.041 0.000 0.230 143 S C -0.436 174.160 174.600 -0.007 0.000 1.035 143 S CA 1.459 59.722 58.200 0.105 0.000 1.014 143 S CB -0.607 62.614 63.200 0.036 0.000 0.836 143 S HN 0.248 nan 8.310 nan 0.000 0.466 144 P HA -0.064 nan 4.420 nan 0.000 0.223 144 P C 0.180 177.290 177.300 -0.317 0.000 1.144 144 P CA 0.994 63.892 63.100 -0.337 0.000 0.783 144 P CB -0.107 31.275 31.700 -0.530 0.000 0.771 145 Y N -3.001 117.273 120.300 -0.042 0.000 2.500 145 Y HA 0.238 4.809 4.550 0.036 0.000 0.270 145 Y C 0.799 176.498 175.900 -0.335 0.000 1.134 145 Y CA -0.402 57.563 58.100 -0.225 0.000 1.293 145 Y CB -0.623 37.603 38.460 -0.391 0.000 1.063 145 Y HN -0.169 nan 8.280 nan 0.000 0.534 146 F N 0.667 120.683 119.950 0.110 0.000 2.443 146 F HA 0.287 4.836 4.527 0.037 0.000 0.335 146 F C 1.045 176.901 175.800 0.094 0.000 1.104 146 F CA -1.161 56.901 58.000 0.102 0.000 1.013 146 F CB 1.149 40.195 39.000 0.077 0.000 1.136 146 F HN -0.050 nan 8.300 nan 0.000 0.470 147 D N 0.230 120.817 120.400 0.312 0.000 2.323 147 D HA -0.083 4.582 4.640 0.041 0.000 0.209 147 D C 0.168 176.648 176.300 0.300 0.000 0.973 147 D CA 1.261 55.407 54.000 0.242 0.000 0.874 147 D CB 0.275 41.201 40.800 0.209 0.000 0.930 147 D HN 0.494 nan 8.370 nan 0.000 0.521 148 H N -0.576 118.601 119.070 0.179 0.000 3.136 148 H HA 0.167 4.748 4.556 0.042 0.000 0.313 148 H C -1.482 173.888 175.328 0.070 0.000 1.103 148 H CA -0.482 55.630 56.048 0.106 0.000 1.437 148 H CB 0.759 30.576 29.762 0.092 0.000 2.063 148 H HN -0.212 nan 8.280 nan 0.000 0.495 149 I N 3.630 124.000 120.570 -0.335 0.000 2.331 149 I HA 0.079 4.273 4.170 0.041 0.000 0.292 149 I C -0.007 175.724 176.117 -0.642 0.000 0.998 149 I CA -0.353 60.695 61.300 -0.419 0.000 1.267 149 I CB 1.544 39.417 38.000 -0.211 0.000 1.386 149 I HN 0.496 nan 8.210 nan 0.000 0.476 150 E N 6.844 126.722 120.200 -0.537 0.000 2.073 150 E HA 0.393 4.767 4.350 0.041 0.000 0.269 150 E C -1.009 175.485 176.600 -0.177 0.000 0.917 150 E CA -0.458 55.752 56.400 -0.318 0.000 0.757 150 E CB 1.035 30.619 29.700 -0.193 0.000 1.111 150 E HN 0.369 nan 8.360 nan 0.000 0.410 154 D N 0.507 120.897 120.400 -0.016 0.000 2.692 154 D HA 0.431 5.095 4.640 0.041 0.000 0.290 154 D C -1.832 174.366 176.300 -0.171 0.000 1.281 154 D CA -0.425 53.549 54.000 -0.042 0.000 0.804 154 D CB 1.723 42.562 40.800 0.064 0.000 1.331 154 D HN 0.092 nan 8.370 nan 0.000 0.432 155 K N 1.142 121.448 120.400 -0.156 0.000 2.800 155 K HA 0.361 4.706 4.320 0.041 0.000 0.185 155 K C -0.526 176.102 176.600 0.047 0.000 1.082 155 K CA -0.411 55.786 56.287 -0.149 0.000 0.978 155 K CB 0.952 33.396 32.500 -0.094 0.000 1.364 155 K HN 0.446 nan 8.250 nan 0.000 0.592 156 T N -3.573 111.002 114.554 0.034 0.000 2.940 156 T HA 0.277 4.651 4.350 0.041 0.000 0.288 156 T C 1.149 175.952 174.700 0.173 0.000 1.045 156 T CA -0.827 61.332 62.100 0.097 0.000 1.018 156 T CB 1.647 70.545 68.868 0.050 0.000 1.151 156 T HN 0.199 nan 8.240 nan 0.000 0.529 157 E N 0.117 120.400 120.200 0.137 0.000 2.130 157 E HA -0.222 4.152 4.350 0.041 0.000 0.196 157 E C 1.994 178.657 176.600 0.106 0.000 0.998 157 E CA 1.408 57.886 56.400 0.131 0.000 0.806 157 E CB -0.101 29.634 29.700 0.059 0.000 0.738 157 E HN 0.700 nan 8.360 nan 0.000 0.459 158 K N 0.708 121.143 120.400 0.059 0.000 2.032 158 K HA -0.214 4.130 4.320 0.041 0.000 0.209 158 K C 1.881 178.488 176.600 0.012 0.000 1.048 158 K CA 1.619 57.925 56.287 0.031 0.000 0.927 158 K CB 0.154 32.665 32.500 0.019 0.000 0.712 158 K HN 0.002 nan 8.250 nan 0.000 0.441 159 E N -0.296 119.888 120.200 -0.027 0.000 2.152 159 E HA -0.159 4.216 4.350 0.041 0.000 0.192 159 E C 2.022 178.533 176.600 -0.148 0.000 0.983 159 E CA 1.083 57.416 56.400 -0.110 0.000 0.818 159 E CB -0.422 29.163 29.700 -0.192 0.000 0.758 159 E HN 0.447 nan 8.360 nan 0.000 0.467 160 Y N 1.221 121.506 120.300 -0.025 0.000 2.242 160 Y HA -0.077 4.497 4.550 0.040 0.000 0.291 160 Y C 2.411 178.304 175.900 -0.013 0.000 1.137 160 Y CA 0.744 58.828 58.100 -0.028 0.000 1.181 160 Y CB -0.447 37.985 38.460 -0.047 0.000 0.989 160 Y HN -0.048 nan 8.280 nan 0.000 0.527 161 L N -0.708 120.585 121.223 0.117 0.000 2.046 161 L HA -0.253 4.112 4.340 0.041 0.000 0.208 161 L C 2.653 179.551 176.870 0.046 0.000 1.077 161 L CA 1.284 56.166 54.840 0.070 0.000 0.747 161 L CB -0.463 41.625 42.059 0.049 0.000 0.896 161 L HN 0.123 nan 8.230 nan 0.000 0.432 162 R N -0.187 120.329 120.500 0.026 0.000 2.096 162 R HA -0.243 4.121 4.340 0.041 0.000 0.240 162 R C 2.279 178.595 176.300 0.026 0.000 1.139 162 R CA 1.877 57.986 56.100 0.014 0.000 0.952 162 R CB -0.477 29.817 30.300 -0.009 0.000 0.854 162 R HN 0.181 nan 8.270 nan 0.000 0.436 163 L N 1.199 122.437 121.223 0.025 0.000 2.012 163 L HA -0.169 4.195 4.340 0.041 0.000 0.210 163 L C 2.017 178.933 176.870 0.076 0.000 1.073 163 L CA 1.674 56.547 54.840 0.054 0.000 0.748 163 L CB -0.541 41.547 42.059 0.048 0.000 0.891 163 L HN 0.191 nan 8.230 nan 0.000 0.431 164 L N -1.077 120.194 121.223 0.080 0.000 2.042 164 L HA -0.235 4.129 4.340 0.041 0.000 0.210 164 L C 2.740 179.640 176.870 0.051 0.000 1.076 164 L CA 1.619 56.501 54.840 0.070 0.000 0.749 164 L CB -0.860 41.239 42.059 0.066 0.000 0.893 164 L HN 0.422 nan 8.230 nan 0.000 0.432 165 S N 0.128 115.853 115.700 0.042 0.000 2.355 165 S HA -0.136 4.358 4.470 0.041 0.000 0.222 165 S C 1.984 176.599 174.600 0.024 0.000 1.031 165 S CA 1.103 59.321 58.200 0.029 0.000 0.993 165 S CB -0.216 62.998 63.200 0.024 0.000 0.859 165 S HN 0.298 nan 8.310 nan 0.000 0.453 166 I N 1.178 121.765 120.570 0.028 0.000 2.226 166 I HA -0.161 4.034 4.170 0.041 0.000 0.245 166 I C 1.997 178.117 176.117 0.006 0.000 1.100 166 I CA 1.148 62.458 61.300 0.017 0.000 1.374 166 I CB -0.294 37.727 38.000 0.036 0.000 1.057 166 I HN 0.297 nan 8.210 nan 0.000 0.413 167 L N -0.101 121.143 121.223 0.035 0.000 2.465 167 L HA -0.081 4.284 4.340 0.041 0.000 0.224 167 L C 0.583 177.471 176.870 0.029 0.000 1.145 167 L CA 0.437 55.300 54.840 0.037 0.000 0.834 167 L CB -0.439 41.666 42.059 0.078 0.000 0.944 167 L HN 0.342 nan 8.230 nan 0.000 0.451 168 Q N 0.591 120.407 119.800 0.026 0.000 2.463 168 Q HA -0.199 4.166 4.340 0.041 0.000 0.299 168 Q C -0.411 175.608 176.000 0.030 0.000 1.353 168 Q CA 0.691 56.508 55.803 0.023 0.000 0.828 168 Q CB -1.893 26.853 28.738 0.013 0.000 1.157 168 Q HN 0.699 nan 8.270 nan 0.000 0.436 169 I N -4.535 116.059 120.570 0.039 0.000 3.145 169 I HA 0.913 5.107 4.170 0.041 0.000 0.313 169 I C -0.180 175.963 176.117 0.043 0.000 1.122 169 I CA -1.371 59.955 61.300 0.043 0.000 0.987 169 I CB 1.749 39.782 38.000 0.054 0.000 1.236 169 I HN 0.005 nan 8.210 nan 0.000 0.453 170 A N 2.612 125.459 122.820 0.044 0.000 2.304 170 A HA 0.638 4.982 4.320 0.041 0.000 0.271 170 A C -1.898 175.716 177.584 0.050 0.000 1.091 170 A CA -1.514 50.549 52.037 0.043 0.000 0.812 170 A CB -0.148 18.878 19.000 0.042 0.000 1.056 170 A HN 0.707 nan 8.150 nan 0.000 0.489 171 P HA -0.197 nan 4.420 nan 0.000 0.216 171 P C 1.757 179.091 177.300 0.056 0.000 1.153 171 P CA 2.087 65.205 63.100 0.030 0.000 0.858 171 P CB 0.094 31.797 31.700 0.006 0.000 0.789 172 S N -0.630 115.116 115.700 0.076 0.000 2.440 172 S HA -0.214 4.281 4.470 0.041 0.000 0.240 172 S C 1.448 176.167 174.600 0.198 0.000 1.014 172 S CA 1.372 59.667 58.200 0.159 0.000 0.980 172 S CB -0.880 62.394 63.200 0.123 0.000 0.775 172 S HN 0.264 nan 8.310 nan 0.000 0.499 173 E N -0.310 119.960 120.200 0.116 0.000 2.474 173 E HA 0.211 4.585 4.350 0.041 0.000 0.195 173 E C -0.436 176.210 176.600 0.076 0.000 1.039 173 E CA -0.272 56.179 56.400 0.085 0.000 0.881 173 E CB 0.369 30.109 29.700 0.066 0.000 0.970 173 E HN 0.360 nan 8.360 nan 0.000 0.486 174 L N 1.698 122.974 121.223 0.089 0.000 2.282 174 L HA 0.387 4.751 4.340 0.041 0.000 0.288 174 L C -0.762 176.138 176.870 0.050 0.000 1.033 174 L CA -0.738 54.133 54.840 0.052 0.000 0.807 174 L CB 0.996 43.077 42.059 0.037 0.000 1.209 174 L HN -0.061 nan 8.230 nan 0.000 0.423 178 G N 2.484 111.239 108.800 -0.075 0.000 2.547 178 G HA2 0.444 4.428 3.960 0.041 0.000 0.291 178 G HA3 0.444 4.428 3.960 0.041 0.000 0.291 178 G C 0.129 175.050 174.900 0.035 0.000 1.471 178 G CA 0.019 45.098 45.100 -0.034 0.000 0.798 178 G HN 0.717 nan 8.290 nan 0.000 0.504 179 N N -0.947 117.763 118.700 0.017 0.000 2.446 179 N HA -0.030 4.734 4.740 0.041 0.000 0.179 179 N C 0.649 176.284 175.510 0.208 0.000 1.054 179 N CA 0.676 53.765 53.050 0.065 0.000 0.905 179 N CB 0.647 39.151 38.487 0.029 0.000 0.973 179 N HN 0.377 nan 8.380 nan 0.000 0.448 180 S N -0.015 115.759 115.700 0.123 0.000 2.420 180 S HA 0.244 4.738 4.470 0.041 0.000 0.313 180 S C 0.292 174.902 174.600 0.016 0.000 1.079 180 S CA -0.852 57.406 58.200 0.096 0.000 1.104 180 S CB -0.066 63.137 63.200 0.005 0.000 0.969 180 S HN 0.216 nan 8.310 nan 0.000 0.471 181 F N 5.371 125.211 119.950 -0.184 0.000 2.134 181 F HA -0.011 4.540 4.527 0.039 0.000 0.299 181 F C 2.446 178.114 175.800 -0.221 0.000 1.097 181 F CA 2.356 60.112 58.000 -0.405 0.000 1.264 181 F CB -0.475 38.141 39.000 -0.640 0.000 1.001 181 F HN 0.671 nan 8.300 nan 0.000 0.479 182 K N -0.547 119.865 120.400 0.020 0.000 2.057 182 K HA -0.081 4.264 4.320 0.041 0.000 0.207 182 K C 2.174 178.731 176.600 -0.071 0.000 1.049 182 K CA 2.032 58.324 56.287 0.008 0.000 0.931 182 K CB -1.305 31.233 32.500 0.063 0.000 0.714 182 K HN 0.399 nan 8.250 nan 0.000 0.440 183 S N 0.515 116.175 115.700 -0.067 0.000 2.460 183 S HA -0.007 4.487 4.470 0.041 0.000 0.226 183 S C 1.495 176.082 174.600 -0.022 0.000 1.057 183 S CA 0.604 58.782 58.200 -0.036 0.000 0.948 183 S CB 0.146 63.315 63.200 -0.052 0.000 0.822 183 S HN 0.633 nan 8.310 nan 0.000 0.512 184 D N 1.084 121.423 120.400 -0.102 0.000 2.216 184 D HA 0.120 4.784 4.640 0.041 0.000 0.208 184 D C 1.525 177.626 176.300 -0.330 0.000 0.960 184 D CA 0.747 54.675 54.000 -0.120 0.000 0.861 184 D CB 0.098 40.842 40.800 -0.094 0.000 0.985 184 D HN 0.272 nan 8.370 nan 0.000 0.493 185 I N 0.261 120.544 120.570 -0.478 0.000 2.900 185 I HA -0.031 4.163 4.170 0.041 0.000 0.251 185 I C 2.304 177.978 176.117 -0.739 0.000 1.102 185 I CA 0.466 61.362 61.300 -0.673 0.000 1.457 185 I CB -1.149 36.272 38.000 -0.966 0.000 1.285 185 I HN -0.107 nan 8.210 nan 0.000 0.459 186 Q N 2.112 121.422 119.800 -0.816 0.000 2.061 186 Q HA -0.136 4.229 4.340 0.041 0.000 0.204 186 Q C -0.878 174.931 176.000 -0.319 0.000 0.984 186 Q CA 2.436 57.935 55.803 -0.507 0.000 0.846 186 Q CB -1.331 27.257 28.738 -0.250 0.000 0.902 186 Q HN 0.230 nan 8.270 nan 0.000 0.421 187 P HA -0.125 nan 4.420 nan 0.000 0.217 187 P C 1.193 178.273 177.300 -0.366 0.000 1.150 187 P CA 1.171 64.125 63.100 -0.244 0.000 0.832 187 P CB -0.033 31.587 31.700 -0.133 0.000 0.787 188 V N -0.416 119.143 119.914 -0.592 0.000 2.358 188 V HA -0.211 3.933 4.120 0.041 0.000 0.246 188 V C 2.487 178.371 176.094 -0.349 0.000 1.047 188 V CA 1.544 63.536 62.300 -0.514 0.000 1.035 188 V CB -1.291 30.185 31.823 -0.578 0.000 0.658 188 V HN 0.046 nan 8.190 nan 0.000 0.452 189 L N -0.053 120.934 121.223 -0.393 0.000 2.042 189 L HA -0.189 4.176 4.340 0.041 0.000 0.210 189 L C 2.574 179.310 176.870 -0.223 0.000 1.076 189 L CA 1.817 56.414 54.840 -0.405 0.000 0.749 189 L CB -0.732 40.959 42.059 -0.613 0.000 0.893 189 L HN 0.291 nan 8.230 nan 0.000 0.432 190 S N -0.235 115.370 115.700 -0.157 0.000 2.447 190 S HA -0.045 4.449 4.470 0.041 0.000 0.233 190 S C 1.837 176.403 174.600 -0.057 0.000 1.006 190 S CA 0.925 59.088 58.200 -0.061 0.000 0.957 190 S CB -0.131 63.044 63.200 -0.041 0.000 0.773 190 S HN 0.316 nan 8.310 nan 0.000 0.507 191 L N 0.013 121.182 121.223 -0.090 0.000 2.509 191 L HA 0.216 4.580 4.340 0.041 0.000 0.222 191 L C 1.730 178.566 176.870 -0.056 0.000 1.123 191 L CA 0.559 55.364 54.840 -0.058 0.000 0.856 191 L CB -0.081 41.947 42.059 -0.053 0.000 0.985 191 L HN 0.509 nan 8.230 nan 0.000 0.456 192 G N -0.723 108.023 108.800 -0.089 0.000 2.192 192 G HA2 -0.170 3.814 3.960 0.041 0.000 0.193 192 G HA3 -0.170 3.814 3.960 0.041 0.000 0.193 192 G C 0.463 175.272 174.900 -0.151 0.000 0.999 192 G CA -0.345 44.699 45.100 -0.093 0.000 0.659 192 G HN 0.456 nan 8.290 nan 0.000 0.503 193 G N -0.924 107.772 108.800 -0.173 0.000 2.543 193 G HA2 0.606 4.590 3.960 0.041 0.000 0.290 193 G HA3 0.606 4.590 3.960 0.041 0.000 0.290 193 G C -0.512 174.195 174.900 -0.320 0.000 1.310 193 G CA -0.834 44.181 45.100 -0.143 0.000 1.025 193 G HN 0.220 nan 8.290 nan 0.000 0.502 194 Y N -1.321 118.903 120.300 -0.127 0.000 2.496 194 Y HA 0.616 5.190 4.550 0.040 0.000 0.331 194 Y C 0.825 176.611 175.900 -0.191 0.000 1.140 194 Y CA -0.234 57.787 58.100 -0.132 0.000 1.166 194 Y CB 2.335 40.742 38.460 -0.088 0.000 1.249 194 Y HN 0.694 nan 8.280 nan 0.000 0.479 195 G N 0.296 109.065 108.800 -0.052 0.000 2.638 195 G HA2 0.575 4.560 3.960 0.041 0.000 0.302 195 G HA3 0.575 4.560 3.960 0.041 0.000 0.302 195 G C -2.153 172.702 174.900 -0.074 0.000 1.365 195 G CA -0.725 44.291 45.100 -0.139 0.000 0.987 195 G HN 0.435 nan 8.290 nan 0.000 0.495 196 V N 2.661 122.521 119.914 -0.091 0.000 2.376 196 V HA 0.314 4.459 4.120 0.041 0.000 0.287 196 V C -0.289 175.809 176.094 0.007 0.000 1.015 196 V CA -0.814 61.462 62.300 -0.039 0.000 0.834 196 V CB 1.199 32.980 31.823 -0.070 0.000 1.001 196 V HN 0.858 nan 8.190 nan 0.000 0.428 197 H N 6.070 125.110 119.070 -0.049 0.000 2.668 197 H HA 0.506 5.087 4.556 0.042 0.000 0.303 197 H C -0.876 174.450 175.328 -0.003 0.000 1.074 197 H CA -0.446 55.593 56.048 -0.015 0.000 1.406 197 H CB 1.351 31.158 29.762 0.076 0.000 1.442 197 H HN 0.631 nan 8.280 nan 0.000 0.482 198 I N 8.901 129.318 120.570 -0.256 0.000 2.502 198 I HA 0.296 4.490 4.170 0.041 0.000 0.276 198 I C -2.701 173.231 176.117 -0.307 0.000 1.057 198 I CA -2.486 58.661 61.300 -0.255 0.000 1.163 198 I CB 1.286 39.234 38.000 -0.086 0.000 1.288 198 I HN 0.469 nan 8.210 nan 0.000 0.479 199 P HA 0.023 nan 4.420 nan 0.000 0.268 199 P C -0.983 176.295 177.300 -0.037 0.000 1.204 199 P CA 0.141 63.086 63.100 -0.260 0.000 0.768 199 P CB 0.250 31.808 31.700 -0.237 0.000 0.842 200 F N 3.475 123.361 119.950 -0.106 0.000 2.424 200 F HA 0.173 4.718 4.527 0.031 0.000 0.356 200 F C 1.082 176.834 175.800 -0.081 0.000 1.110 200 F CA 0.091 58.047 58.000 -0.073 0.000 1.161 200 F CB 0.802 39.780 39.000 -0.036 0.000 1.115 200 F HN 0.289 nan 8.300 nan 0.000 0.507 201 E N 3.976 123.793 120.200 -0.639 0.000 2.489 201 E HA 0.095 4.469 4.350 0.041 0.000 0.204 201 E C 0.824 176.983 176.600 -0.735 0.000 1.006 201 E CA 0.175 56.226 56.400 -0.582 0.000 0.936 201 E CB 0.209 29.627 29.700 -0.470 0.000 1.002 201 E HN 0.382 nan 8.360 nan 0.000 0.488 205 K N 0.580 121.044 120.400 0.107 0.000 2.355 205 K HA 0.134 4.478 4.320 0.041 0.000 0.270 205 K C 0.540 177.207 176.600 0.113 0.000 1.003 205 K CA -0.299 56.074 56.287 0.143 0.000 0.957 205 K CB 0.420 32.988 32.500 0.114 0.000 0.939 205 K HN 0.125 nan 8.250 nan 0.000 0.482 206 H N 4.209 123.319 119.070 0.066 0.000 3.681 206 H HA -0.021 4.559 4.556 0.041 0.000 0.242 206 H C -0.141 175.208 175.328 0.035 0.000 1.428 206 H CA 0.577 56.659 56.048 0.056 0.000 1.560 206 H CB -0.081 29.710 29.762 0.047 0.000 1.762 206 H HN 0.495 nan 8.280 nan 0.000 0.592 212 F N -1.005 118.590 119.950 -0.592 0.000 2.754 212 F HA 0.957 5.510 4.527 0.042 0.000 0.320 212 F C -0.732 175.028 175.800 -0.067 0.000 1.156 212 F CA -1.795 56.084 58.000 -0.202 0.000 0.950 212 F CB 0.508 39.453 39.000 -0.090 0.000 1.388 212 F HN 0.786 nan 8.300 nan 0.000 0.485 213 A N 0.599 123.605 122.820 0.310 0.000 2.310 213 A HA 0.655 4.999 4.320 0.041 0.000 0.299 213 A C -1.255 176.603 177.584 0.457 0.000 1.147 213 A CA -0.266 51.922 52.037 0.251 0.000 0.818 213 A CB 0.300 19.383 19.000 0.139 0.000 1.096 213 A HN 0.984 nan 8.150 nan 0.000 0.495 214 H N 0.794 120.007 119.070 0.238 0.000 2.996 214 H HA 0.250 4.830 4.556 0.041 0.000 0.368 214 H C 0.455 175.847 175.328 0.107 0.000 1.185 214 H CA -0.259 55.932 56.048 0.239 0.000 1.160 214 H CB 2.050 32.027 29.762 0.358 0.000 1.820 214 H HN 0.780 nan 8.280 nan 0.000 0.547 215 E N 2.374 122.597 120.200 0.037 0.000 2.097 215 E HA -0.136 4.239 4.350 0.041 0.000 0.196 215 E C 0.814 177.534 176.600 0.199 0.000 1.000 215 E CA 1.570 58.014 56.400 0.073 0.000 0.804 215 E CB 0.245 29.899 29.700 -0.077 0.000 0.740 215 E HN 0.523 nan 8.360 nan 0.000 0.454 216 R N -0.539 120.168 120.500 0.345 0.000 2.515 216 R HA 0.229 4.593 4.340 0.041 0.000 0.294 216 R C -0.573 175.768 176.300 0.067 0.000 1.021 216 R CA -0.349 55.783 56.100 0.052 0.000 1.081 216 R CB 0.284 30.289 30.300 -0.492 0.000 1.263 216 R HN 0.056 nan 8.270 nan 0.000 0.557 217 L N 0.840 122.140 121.223 0.128 0.000 2.329 217 L HA 0.417 4.782 4.340 0.041 0.000 0.279 217 L C -1.019 175.905 176.870 0.091 0.000 1.014 217 L CA -0.419 54.458 54.840 0.061 0.000 0.814 217 L CB 1.219 43.315 42.059 0.061 0.000 1.257 217 L HN -0.205 nan 8.230 nan 0.000 0.424 218 K N 4.232 124.671 120.400 0.065 0.000 2.324 218 K HA 0.391 4.735 4.320 0.041 0.000 0.253 218 K C -1.271 175.365 176.600 0.061 0.000 0.932 218 K CA -0.533 55.789 56.287 0.058 0.000 0.799 218 K CB 2.117 34.641 32.500 0.041 0.000 1.154 218 K HN 0.684 nan 8.250 nan 0.000 0.425 219 Q N 1.990 121.827 119.800 0.061 0.000 2.271 219 Q HA 0.464 4.829 4.340 0.041 0.000 0.258 219 Q C -0.620 175.385 176.000 0.009 0.000 0.936 219 Q CA -0.710 55.131 55.803 0.062 0.000 0.909 219 Q CB 1.395 30.185 28.738 0.087 0.000 1.253 219 Q HN 0.493 nan 8.270 nan 0.000 0.440 220 V N 0.674 120.572 119.914 -0.026 0.000 3.126 220 V HA 0.522 4.667 4.120 0.041 0.000 0.314 220 V C 0.120 176.175 176.094 -0.065 0.000 1.138 220 V CA -0.736 61.542 62.300 -0.036 0.000 1.034 220 V CB 1.984 33.792 31.823 -0.025 0.000 1.075 220 V HN 0.919 nan 8.190 nan 0.000 0.442 221 K N 0.171 120.538 120.400 -0.054 0.000 2.242 221 K HA 0.358 4.703 4.320 0.041 0.000 0.200 221 K C 0.906 177.472 176.600 -0.056 0.000 1.050 221 K CA 0.153 56.400 56.287 -0.067 0.000 0.981 221 K CB 0.363 32.828 32.500 -0.060 0.000 0.795 221 K HN 0.753 nan 8.250 nan 0.000 0.477 222 R N 0.506 120.985 120.500 -0.036 0.000 2.621 222 R HA 0.161 4.525 4.340 0.041 0.000 0.284 222 R C 0.377 176.673 176.300 -0.008 0.000 0.998 222 R CA -0.387 55.701 56.100 -0.020 0.000 0.895 222 R CB 1.265 31.554 30.300 -0.018 0.000 1.195 222 R HN 0.043 nan 8.270 nan 0.000 0.450 223 L N 2.957 124.185 121.223 0.007 0.000 2.081 223 L HA -0.210 4.154 4.340 0.041 0.000 0.212 223 L C 1.751 178.634 176.870 0.022 0.000 1.080 223 L CA 2.248 57.106 54.840 0.030 0.000 0.754 223 L CB -0.183 41.906 42.059 0.050 0.000 0.893 223 L HN 0.777 nan 8.230 nan 0.000 0.433 224 D N -2.133 118.269 120.400 0.003 0.000 2.350 224 D HA -0.211 4.454 4.640 0.041 0.000 0.216 224 D C 1.277 177.574 176.300 -0.006 0.000 0.968 224 D CA 0.787 54.783 54.000 -0.007 0.000 0.894 224 D CB -0.509 40.281 40.800 -0.016 0.000 0.909 224 D HN 0.362 nan 8.370 nan 0.000 0.520 225 D N 0.742 121.139 120.400 -0.005 0.000 2.190 225 D HA -0.156 4.508 4.640 0.041 0.000 0.200 225 D C 2.139 178.435 176.300 -0.007 0.000 0.992 225 D CA 0.355 54.351 54.000 -0.007 0.000 0.854 225 D CB -0.237 40.556 40.800 -0.011 0.000 0.936 225 D HN 0.229 nan 8.370 nan 0.000 0.462 226 L N 0.982 122.203 121.223 -0.003 0.000 2.043 226 L HA -0.185 4.180 4.340 0.041 0.000 0.212 226 L C 2.196 179.058 176.870 -0.013 0.000 1.075 226 L CA 1.383 56.217 54.840 -0.011 0.000 0.752 226 L CB -0.683 41.380 42.059 0.006 0.000 0.891 226 L HN 0.050 nan 8.230 nan 0.000 0.432 227 L N -0.748 120.471 121.223 -0.006 0.000 2.081 227 L HA -0.242 4.123 4.340 0.041 0.000 0.212 227 L C 2.477 179.347 176.870 0.000 0.000 1.080 227 L CA 1.706 56.544 54.840 -0.003 0.000 0.754 227 L CB -0.874 41.181 42.059 -0.006 0.000 0.893 227 L HN 0.539 nan 8.230 nan 0.000 0.433 228 S N -0.935 114.764 115.700 -0.003 0.000 2.527 228 S HA 0.023 4.517 4.470 0.041 0.000 0.222 228 S C 1.784 176.383 174.600 -0.002 0.000 0.985 228 S CA 0.209 58.409 58.200 -0.001 0.000 0.921 228 S CB -0.282 62.917 63.200 -0.002 0.000 0.772 228 S HN 0.351 nan 8.310 nan 0.000 0.529 229 L N 0.179 121.398 121.223 -0.007 0.000 2.313 229 L HA 0.237 4.601 4.340 0.041 0.000 0.214 229 L C 1.788 178.649 176.870 -0.015 0.000 1.119 229 L CA 0.812 55.645 54.840 -0.011 0.000 0.809 229 L CB -0.241 41.807 42.059 -0.018 0.000 0.933 229 L HN 0.325 nan 8.230 nan 0.000 0.449 230 L N -1.121 120.098 121.223 -0.008 0.000 2.693 230 L HA 0.293 4.657 4.340 0.041 0.000 0.235 230 L C 1.004 177.894 176.870 0.033 0.000 1.127 230 L CA -0.355 54.492 54.840 0.011 0.000 0.914 230 L CB 0.240 42.309 42.059 0.017 0.000 1.193 230 L HN 0.127 nan 8.230 nan 0.000 0.502 231 G N 0.000 108.811 108.800 0.018 0.000 5.446 231 G HA2 0.000 3.984 3.960 0.041 0.000 0.244 231 G HA3 0.000 3.984 3.960 0.041 0.000 0.244 231 G CA 0.000 45.109 45.100 0.015 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925