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 3otc_1_B DATA FIRST_RESID 4 DATA SEQUENCE SKFEYVRDFE ADDTCLAHCW VVVRLDGRNF HRFAEKHNFA KPNDSRALQL DATA SEQUENCE MTKCAQTVME ELEDIVIAYG QSDEYSFVFK RKTNWFKRRA SKFMTHVASQ DATA SEQUENCE FASSYVFYWR DYFEDQPLLY PPGFDGRVVV YPSNQTLKDY LSWRQADCHI DATA SEQUENCE NNLYNTVFWA LIQQSGLTPV QAQGRLQGTL AADKNEILFS EFNINYNNEL DATA SEQUENCE PMYRKGTVLI WQKVDEVMTK EIXXXXEMEG KKMAVTRTRT KPVPLHCDII DATA SEQUENCE GDAFWKEHPE ILDE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.583 174.600 -0.029 0.000 1.055 4 S CA 0.000 58.240 58.200 0.068 0.000 1.107 4 S CB 0.000 63.283 63.200 0.139 0.000 0.593 5 K N -0.519 119.832 120.400 -0.082 0.000 3.548 5 K HA -0.119 4.202 4.320 0.003 0.000 0.296 5 K C -0.219 176.174 176.600 -0.344 0.000 1.324 5 K CA 1.752 57.877 56.287 -0.271 0.000 0.976 5 K CB -1.909 30.320 32.500 -0.452 0.000 1.294 5 K HN 0.510 nan 8.250 nan 0.000 0.464 6 F N 0.005 120.073 119.950 0.197 0.000 2.798 6 F HA 0.335 4.861 4.527 -0.001 0.000 0.328 6 F C 1.142 177.027 175.800 0.141 0.000 1.098 6 F CA -0.358 57.781 58.000 0.231 0.000 1.172 6 F CB 0.570 39.634 39.000 0.107 0.000 1.072 6 F HN 0.039 nan 8.300 nan 0.000 0.555 7 E N -0.041 120.326 120.200 0.278 0.000 2.511 7 E HA -0.150 4.202 4.350 0.003 0.000 0.196 7 E C 1.382 178.073 176.600 0.151 0.000 1.066 7 E CA 0.591 57.088 56.400 0.162 0.000 0.871 7 E CB -0.199 29.574 29.700 0.121 0.000 0.863 7 E HN 0.716 nan 8.360 nan 0.000 0.520 8 Y N -1.023 119.349 120.300 0.120 0.000 2.571 8 Y HA -0.066 4.486 4.550 0.003 0.000 0.294 8 Y C 1.934 177.986 175.900 0.254 0.000 1.141 8 Y CA 0.435 58.614 58.100 0.131 0.000 1.308 8 Y CB -0.532 37.996 38.460 0.114 0.000 1.002 8 Y HN -0.068 nan 8.280 nan 0.000 0.551 9 V N -1.087 118.587 119.914 -0.400 0.000 3.305 9 V HA -0.021 4.101 4.120 0.003 0.000 0.269 9 V C 2.054 178.219 176.094 0.118 0.000 1.157 9 V CA 0.998 63.189 62.300 -0.182 0.000 1.157 9 V CB -0.709 30.907 31.823 -0.344 0.000 0.772 9 V HN 0.366 nan 8.190 nan 0.000 0.498 10 R N 0.563 121.097 120.500 0.056 0.000 2.148 10 R HA -0.025 4.317 4.340 0.003 0.000 0.223 10 R C 1.730 178.059 176.300 0.048 0.000 1.088 10 R CA 1.345 57.475 56.100 0.050 0.000 0.985 10 R CB -0.273 30.043 30.300 0.026 0.000 0.880 10 R HN 0.549 nan 8.270 nan 0.000 0.451 11 D N -0.038 120.369 120.400 0.012 0.000 2.378 11 D HA -0.123 4.519 4.640 0.003 0.000 0.222 11 D C 0.982 177.151 176.300 -0.218 0.000 0.980 11 D CA 0.964 54.891 54.000 -0.120 0.000 0.907 11 D CB -0.014 40.666 40.800 -0.200 0.000 0.899 11 D HN 0.219 nan 8.370 nan 0.000 0.527 12 F N 1.260 121.187 119.950 -0.039 0.000 2.710 12 F HA 0.075 4.604 4.527 0.003 0.000 0.298 12 F C 1.026 176.807 175.800 -0.032 0.000 1.137 12 F CA 0.099 58.079 58.000 -0.033 0.000 1.444 12 F CB -0.050 38.919 39.000 -0.052 0.000 1.111 12 F HN -0.255 nan 8.300 nan 0.000 0.580 13 E N 1.324 121.588 120.200 0.106 0.000 2.351 13 E HA 0.310 4.662 4.350 0.003 0.000 0.266 13 E C 0.103 176.714 176.600 0.020 0.000 1.031 13 E CA -0.391 56.038 56.400 0.049 0.000 0.911 13 E CB 0.763 30.474 29.700 0.019 0.000 0.986 13 E HN 0.150 nan 8.360 nan 0.000 0.446 14 A N 3.550 126.381 122.820 0.019 0.000 2.302 14 A HA 0.137 4.459 4.320 0.003 0.000 0.285 14 A C -0.238 177.344 177.584 -0.002 0.000 1.105 14 A CA -0.605 51.436 52.037 0.007 0.000 0.816 14 A CB 0.682 19.690 19.000 0.013 0.000 1.067 14 A HN 0.664 nan 8.150 nan 0.000 0.489 15 D N 0.316 120.713 120.400 -0.004 0.000 2.277 15 D HA 0.381 5.023 4.640 0.003 0.000 0.249 15 D C -0.683 175.618 176.300 0.002 0.000 1.134 15 D CA -0.082 53.915 54.000 -0.005 0.000 0.863 15 D CB 0.799 41.596 40.800 -0.005 0.000 1.143 15 D HN 0.445 nan 8.370 nan 0.000 0.458 16 D N 1.546 121.949 120.400 0.005 0.000 2.980 16 D HA 0.106 4.748 4.640 0.003 0.000 0.333 16 D C -0.562 175.760 176.300 0.036 0.000 1.356 16 D CA -0.529 53.481 54.000 0.017 0.000 0.847 16 D CB -0.192 40.618 40.800 0.017 0.000 1.122 16 D HN 0.085 nan 8.370 nan 0.000 0.475 17 T N 0.675 115.249 114.554 0.033 0.000 2.853 17 T HA 0.114 4.466 4.350 0.003 0.000 0.298 17 T C 0.440 175.178 174.700 0.063 0.000 0.978 17 T CA -0.176 61.956 62.100 0.054 0.000 1.152 17 T CB 0.340 69.231 68.868 0.038 0.000 0.914 17 T HN 0.378 nan 8.240 nan 0.000 0.539 18 C N 4.516 123.877 119.300 0.101 0.000 2.593 18 C HA 0.275 4.737 4.460 0.003 0.000 0.409 18 C C 0.927 175.949 174.990 0.054 0.000 1.304 18 C CA -1.050 58.012 59.018 0.073 0.000 2.007 18 C CB -0.653 27.139 27.740 0.086 0.000 2.614 18 C HN 0.808 nan 8.230 nan 0.000 0.585 19 L N 4.156 125.394 121.223 0.026 0.000 2.640 19 L HA 0.218 4.560 4.340 0.003 0.000 0.280 19 L C 0.831 177.722 176.870 0.035 0.000 1.229 19 L CA 0.559 55.411 54.840 0.019 0.000 0.919 19 L CB -0.371 41.690 42.059 0.004 0.000 1.168 19 L HN 0.868 nan 8.230 nan 0.000 0.496 20 A N 4.972 127.818 122.820 0.043 0.000 2.492 20 A HA 0.142 4.463 4.320 0.003 0.000 0.236 20 A C 0.846 178.531 177.584 0.169 0.000 1.078 20 A CA 0.750 52.850 52.037 0.105 0.000 0.773 20 A CB -0.415 18.645 19.000 0.100 0.000 1.023 20 A HN 1.057 nan 8.150 nan 0.000 0.504 21 H N -2.163 116.859 119.070 -0.080 0.000 2.899 21 H HA -0.194 4.364 4.556 0.003 0.000 0.282 21 H C -0.309 174.909 175.328 -0.183 0.000 1.198 21 H CA 0.457 56.426 56.048 -0.132 0.000 1.140 21 H CB -2.094 27.618 29.762 -0.084 0.000 1.317 21 H HN 0.709 nan 8.280 nan 0.000 0.375 22 C N -0.181 119.068 119.300 -0.086 0.000 2.707 22 C HA 0.353 4.815 4.460 0.003 0.000 0.313 22 C C 0.390 175.274 174.990 -0.177 0.000 1.209 22 C CA -0.981 57.976 59.018 -0.102 0.000 1.635 22 C CB 0.827 28.578 27.740 0.019 0.000 2.206 22 C HN 0.374 nan 8.230 nan 0.000 0.485 23 W N 1.231 122.583 121.300 0.087 0.000 2.266 23 W HA 0.513 5.174 4.660 0.003 0.000 0.317 23 W C -0.268 176.286 176.519 0.059 0.000 1.310 23 W CA -0.249 57.155 57.345 0.098 0.000 1.207 23 W CB 0.366 29.911 29.460 0.140 0.000 1.199 23 W HN 0.285 nan 8.180 nan 0.000 0.544 24 V N 4.934 124.975 119.914 0.212 0.000 2.370 24 V HA 0.396 4.518 4.120 0.003 0.000 0.283 24 V C -0.287 175.919 176.094 0.188 0.000 1.023 24 V CA -1.014 61.298 62.300 0.021 0.000 0.857 24 V CB 1.134 32.709 31.823 -0.414 0.000 0.985 24 V HN 0.280 nan 8.190 nan 0.000 0.443 25 V N 5.777 125.780 119.914 0.148 0.000 2.448 25 V HA 0.483 4.605 4.120 0.003 0.000 0.295 25 V C -0.239 175.973 176.094 0.198 0.000 1.025 25 V CA -0.647 61.778 62.300 0.209 0.000 0.859 25 V CB 2.035 33.924 31.823 0.110 0.000 0.988 25 V HN 0.579 nan 8.190 nan 0.000 0.431 26 V N 5.549 125.669 119.914 0.342 0.000 2.370 26 V HA 0.513 4.635 4.120 0.003 0.000 0.283 26 V C 0.135 176.438 176.094 0.348 0.000 1.023 26 V CA -0.623 61.876 62.300 0.331 0.000 0.857 26 V CB 1.516 33.596 31.823 0.429 0.000 0.985 26 V HN 0.874 nan 8.190 nan 0.000 0.443 27 R N 4.988 125.641 120.500 0.255 0.000 2.393 27 R HA 0.707 5.048 4.340 0.003 0.000 0.310 27 R C -1.403 174.997 176.300 0.166 0.000 0.968 27 R CA -0.578 55.667 56.100 0.242 0.000 0.867 27 R CB 1.109 31.571 30.300 0.271 0.000 1.124 27 R HN 0.689 nan 8.270 nan 0.000 0.450 28 L N 3.378 124.666 121.223 0.109 0.000 2.331 28 L HA 0.497 4.839 4.340 0.003 0.000 0.275 28 L C -0.678 176.188 176.870 -0.007 0.000 1.022 28 L CA -0.772 54.071 54.840 0.005 0.000 0.812 28 L CB 2.047 43.976 42.059 -0.215 0.000 1.257 28 L HN 0.644 nan 8.230 nan 0.000 0.435 29 D N 1.658 122.074 120.400 0.026 0.000 2.936 29 D HA 0.247 4.889 4.640 0.003 0.000 0.238 29 D C -0.246 176.016 176.300 -0.063 0.000 1.248 29 D CA -0.307 53.681 54.000 -0.020 0.000 0.903 29 D CB 2.553 43.349 40.800 -0.007 0.000 1.544 29 D HN 0.639 nan 8.370 nan 0.000 0.543 30 G N 1.699 110.297 108.800 -0.337 0.000 2.313 30 G HA2 0.066 4.028 3.960 0.003 0.000 0.250 30 G HA3 0.066 4.028 3.960 0.003 0.000 0.250 30 G C 0.400 175.105 174.900 -0.325 0.000 1.281 30 G CA -0.205 44.365 45.100 -0.884 0.000 0.917 30 G HN 0.324 nan 8.290 nan 0.000 0.501 31 R N 2.976 123.344 120.500 -0.220 0.000 2.347 31 R HA 0.014 4.356 4.340 0.003 0.000 0.304 31 R C 0.136 176.499 176.300 0.105 0.000 1.072 31 R CA -0.411 55.670 56.100 -0.032 0.000 0.980 31 R CB 0.065 30.335 30.300 -0.050 0.000 0.986 31 R HN 0.689 nan 8.270 nan 0.000 0.448 32 N N 3.834 122.608 118.700 0.123 0.000 2.699 32 N HA -0.245 4.497 4.740 0.003 0.000 0.256 32 N C -0.253 175.405 175.510 0.247 0.000 0.993 32 N CA 0.765 53.915 53.050 0.166 0.000 0.759 32 N CB -0.797 37.757 38.487 0.112 0.000 0.906 32 N HN 0.540 nan 8.380 nan 0.000 0.541 33 F N -0.228 119.736 119.950 0.023 0.000 2.780 33 F HA 0.031 4.560 4.527 0.003 0.000 0.299 33 F C 2.361 178.216 175.800 0.092 0.000 1.146 33 F CA 0.380 58.403 58.000 0.037 0.000 1.428 33 F CB -0.092 38.900 39.000 -0.014 0.000 1.115 33 F HN 0.448 nan 8.300 nan 0.000 0.583 34 H N 0.339 119.510 119.070 0.169 0.000 2.357 34 H HA -0.126 4.432 4.556 0.003 0.000 0.301 34 H C 2.533 177.894 175.328 0.055 0.000 1.082 34 H CA 1.633 57.747 56.048 0.110 0.000 1.342 34 H CB -0.008 29.817 29.762 0.105 0.000 1.389 34 H HN 0.228 nan 8.280 nan 0.000 0.511 35 R N -0.454 120.044 120.500 -0.005 0.000 2.075 35 R HA -0.137 4.205 4.340 0.003 0.000 0.232 35 R C 2.291 178.559 176.300 -0.053 0.000 1.126 35 R CA 1.257 57.330 56.100 -0.045 0.000 0.963 35 R CB -0.505 29.846 30.300 0.085 0.000 0.858 35 R HN 0.275 nan 8.270 nan 0.000 0.435 36 F N 1.152 120.963 119.950 -0.232 0.000 2.216 36 F HA -0.064 4.465 4.527 0.003 0.000 0.300 36 F C 2.093 177.515 175.800 -0.630 0.000 1.085 36 F CA 1.450 59.181 58.000 -0.448 0.000 1.326 36 F CB -0.210 38.187 39.000 -1.006 0.000 1.027 36 F HN 0.136 nan 8.300 nan 0.000 0.497 37 A N -0.518 121.924 122.820 -0.631 0.000 1.929 37 A HA -0.131 4.191 4.320 0.003 0.000 0.216 37 A C 2.165 179.476 177.584 -0.455 0.000 1.176 37 A CA 1.527 52.981 52.037 -0.971 0.000 0.628 37 A CB -0.728 17.959 19.000 -0.523 0.000 0.816 37 A HN 0.481 nan 8.150 nan 0.000 0.444 38 E N -0.140 119.869 120.200 -0.318 0.000 2.015 38 E HA -0.153 4.199 4.350 0.003 0.000 0.191 38 E C 1.676 178.173 176.600 -0.171 0.000 0.991 38 E CA 1.012 57.295 56.400 -0.194 0.000 0.802 38 E CB -0.032 29.551 29.700 -0.195 0.000 0.759 38 E HN 0.255 nan 8.360 nan 0.000 0.447 39 K N 0.091 120.369 120.400 -0.204 0.000 2.360 39 K HA -0.135 4.187 4.320 0.003 0.000 0.201 39 K C 0.941 177.268 176.600 -0.456 0.000 1.046 39 K CA 1.113 57.245 56.287 -0.257 0.000 0.945 39 K CB -0.174 32.215 32.500 -0.184 0.000 0.750 39 K HN 0.307 nan 8.250 nan 0.000 0.464 40 H N 0.222 119.070 119.070 -0.370 0.000 2.528 40 H HA 0.201 4.758 4.556 0.003 0.000 0.282 40 H C -0.556 174.843 175.328 0.119 0.000 1.097 40 H CA -0.553 55.377 56.048 -0.198 0.000 1.121 40 H CB 0.050 29.588 29.762 -0.372 0.000 1.590 40 H HN 0.088 nan 8.280 nan 0.000 0.553 41 N N 1.066 119.840 118.700 0.124 0.000 2.667 41 N HA -0.206 4.536 4.740 0.003 0.000 0.263 41 N C -1.095 174.615 175.510 0.333 0.000 1.038 41 N CA 0.557 53.704 53.050 0.162 0.000 0.749 41 N CB -1.441 37.106 38.487 0.101 0.000 0.892 41 N HN 0.200 nan 8.380 nan 0.000 0.546 42 F N 0.776 120.739 119.950 0.022 0.000 2.418 42 F HA 0.410 4.939 4.527 0.003 0.000 0.341 42 F C 1.404 177.169 175.800 -0.058 0.000 1.120 42 F CA -1.258 56.773 58.000 0.052 0.000 1.232 42 F CB 0.573 39.618 39.000 0.076 0.000 1.175 42 F HN 0.282 nan 8.300 nan 0.000 0.569 43 A N 4.477 127.304 122.820 0.010 0.000 2.401 43 A HA 0.489 4.811 4.320 0.003 0.000 0.259 43 A C -0.086 177.371 177.584 -0.211 0.000 1.103 43 A CA -0.588 51.378 52.037 -0.118 0.000 0.789 43 A CB 0.083 18.997 19.000 -0.142 0.000 1.035 43 A HN 0.518 nan 8.150 nan 0.000 0.491 44 K N 3.108 123.280 120.400 -0.380 0.000 2.207 44 K HA 0.423 4.745 4.320 0.003 0.000 0.255 44 K C -2.155 174.193 176.600 -0.420 0.000 0.941 44 K CA -2.169 53.735 56.287 -0.638 0.000 0.825 44 K CB 1.584 33.151 32.500 -1.556 0.000 1.119 44 K HN 0.477 nan 8.250 nan 0.000 0.430 45 P HA 0.022 nan 4.420 nan 0.000 0.249 45 P C -0.697 176.481 177.300 -0.204 0.000 1.229 45 P CA 0.310 63.291 63.100 -0.198 0.000 0.788 45 P CB 0.667 32.437 31.700 0.117 0.000 1.072 46 N N 0.169 118.664 118.700 -0.341 0.000 2.277 46 N HA 0.180 4.922 4.740 0.003 0.000 0.286 46 N C -1.596 173.702 175.510 -0.353 0.000 1.140 46 N CA -0.251 52.534 53.050 -0.442 0.000 0.799 46 N CB 2.098 39.920 38.487 -1.109 0.000 1.596 46 N HN -0.118 nan 8.380 nan 0.000 0.473 47 D N 0.188 120.461 120.400 -0.213 0.000 2.481 47 D HA 0.235 4.877 4.640 0.003 0.000 0.246 47 D C 0.600 176.821 176.300 -0.132 0.000 1.109 47 D CA -0.308 53.571 54.000 -0.201 0.000 0.845 47 D CB 1.290 41.904 40.800 -0.310 0.000 1.160 47 D HN 0.458 nan 8.370 nan 0.000 0.534 48 S N 3.841 119.495 115.700 -0.077 0.000 2.383 48 S HA -0.155 4.317 4.470 0.003 0.000 0.227 48 S C 1.791 176.269 174.600 -0.204 0.000 1.026 48 S CA 0.601 58.779 58.200 -0.036 0.000 0.981 48 S CB 0.030 63.219 63.200 -0.018 0.000 0.818 48 S HN 0.521 nan 8.310 nan 0.000 0.472 49 R N 1.851 122.109 120.500 -0.404 0.000 2.096 49 R HA -0.058 4.284 4.340 0.003 0.000 0.240 49 R C 2.734 178.657 176.300 -0.629 0.000 1.139 49 R CA 1.489 57.141 56.100 -0.748 0.000 0.952 49 R CB -0.817 28.585 30.300 -1.496 0.000 0.854 49 R HN 0.509 nan 8.270 nan 0.000 0.436 50 A N 1.235 123.829 122.820 -0.377 0.000 1.858 50 A HA -0.116 4.206 4.320 0.003 0.000 0.216 50 A C 2.243 179.898 177.584 0.118 0.000 1.190 50 A CA 1.166 53.245 52.037 0.070 0.000 0.617 50 A CB -0.587 18.405 19.000 -0.013 0.000 0.827 50 A HN 0.172 nan 8.150 nan 0.000 0.443 51 L N -0.791 120.461 121.223 0.049 0.000 2.083 51 L HA -0.251 4.091 4.340 0.003 0.000 0.209 51 L C 2.870 179.733 176.870 -0.011 0.000 1.083 51 L CA 1.568 56.464 54.840 0.093 0.000 0.752 51 L CB -0.509 41.617 42.059 0.112 0.000 0.899 51 L HN 0.482 nan 8.230 nan 0.000 0.433 52 Q N -0.643 119.044 119.800 -0.189 0.000 2.172 52 Q HA -0.198 4.144 4.340 0.003 0.000 0.200 52 Q C 2.199 177.732 176.000 -0.778 0.000 0.964 52 Q CA 1.017 56.593 55.803 -0.379 0.000 0.855 52 Q CB -0.105 28.432 28.738 -0.336 0.000 0.918 52 Q HN 0.353 nan 8.270 nan 0.000 0.444 53 L N 0.207 120.942 121.223 -0.814 0.000 2.027 53 L HA -0.165 4.177 4.340 0.003 0.000 0.206 53 L C 2.070 178.793 176.870 -0.245 0.000 1.074 53 L CA 1.667 56.091 54.840 -0.694 0.000 0.745 53 L CB -0.391 41.502 42.059 -0.278 0.000 0.898 53 L HN 0.197 nan 8.230 nan 0.000 0.433 54 M N -0.836 118.794 119.600 0.050 0.000 2.106 54 M HA -0.203 4.279 4.480 0.003 0.000 0.259 54 M C 2.162 178.413 176.300 -0.082 0.000 1.068 54 M CA 2.203 57.641 55.300 0.229 0.000 1.100 54 M CB -1.692 31.225 32.600 0.528 0.000 1.351 54 M HN 0.329 nan 8.290 nan 0.000 0.404 55 T N -0.126 114.387 114.554 -0.068 0.000 2.821 55 T HA -0.130 4.222 4.350 0.003 0.000 0.267 55 T C 1.846 176.397 174.700 -0.249 0.000 1.046 55 T CA 1.420 63.428 62.100 -0.153 0.000 1.139 55 T CB -0.140 68.723 68.868 -0.008 0.000 0.871 55 T HN 0.158 nan 8.240 nan 0.000 0.454 56 K N 1.017 121.255 120.400 -0.270 0.000 2.097 56 K HA -0.017 4.305 4.320 0.003 0.000 0.206 56 K C 2.238 178.673 176.600 -0.275 0.000 1.049 56 K CA 1.162 57.290 56.287 -0.265 0.000 0.933 56 K CB -0.958 31.400 32.500 -0.237 0.000 0.717 56 K HN 0.367 nan 8.250 nan 0.000 0.442 57 C N -0.105 118.986 119.300 -0.348 0.000 2.446 57 C HA 0.049 4.511 4.460 0.003 0.000 0.277 57 C C 2.720 177.542 174.990 -0.280 0.000 1.275 57 C CA 0.748 59.467 59.018 -0.497 0.000 1.727 57 C CB -1.176 25.723 27.740 -1.402 0.000 2.010 57 C HN 0.616 nan 8.230 nan 0.000 0.486 58 A N 0.061 122.771 122.820 -0.183 0.000 1.933 58 A HA -0.243 4.079 4.320 0.003 0.000 0.218 58 A C 2.093 179.718 177.584 0.068 0.000 1.175 58 A CA 1.611 53.711 52.037 0.105 0.000 0.628 58 A CB -0.604 18.009 19.000 -0.644 0.000 0.814 58 A HN 0.759 nan 8.150 nan 0.000 0.444 59 Q N -0.987 118.749 119.800 -0.107 0.000 2.119 59 Q HA -0.116 4.226 4.340 0.003 0.000 0.201 59 Q C 2.128 178.081 176.000 -0.078 0.000 0.972 59 Q CA 1.832 57.556 55.803 -0.131 0.000 0.847 59 Q CB -0.354 28.276 28.738 -0.181 0.000 0.903 59 Q HN 0.677 nan 8.270 nan 0.000 0.433 60 T N 0.482 115.002 114.554 -0.057 0.000 2.788 60 T HA -0.099 4.253 4.350 0.003 0.000 0.268 60 T C 1.998 176.716 174.700 0.030 0.000 1.044 60 T CA 1.076 63.177 62.100 0.001 0.000 1.139 60 T CB -0.148 68.750 68.868 0.050 0.000 0.867 60 T HN 0.046 nan 8.240 nan 0.000 0.454 61 V N 1.397 121.332 119.914 0.034 0.000 2.427 61 V HA -0.129 3.993 4.120 0.003 0.000 0.248 61 V C 2.410 178.510 176.094 0.010 0.000 1.051 61 V CA 1.509 63.801 62.300 -0.014 0.000 1.048 61 V CB -0.553 31.150 31.823 -0.201 0.000 0.666 61 V HN 0.503 nan 8.190 nan 0.000 0.456 62 M N -0.602 119.043 119.600 0.075 0.000 2.254 62 M HA -0.136 4.346 4.480 0.003 0.000 0.265 62 M C 2.101 178.559 176.300 0.264 0.000 1.066 62 M CA 1.630 57.011 55.300 0.136 0.000 1.123 62 M CB -0.273 32.335 32.600 0.014 0.000 1.388 62 M HN 0.447 nan 8.290 nan 0.000 0.425 63 E N -0.363 119.939 120.200 0.171 0.000 2.170 63 E HA -0.094 4.258 4.350 0.003 0.000 0.191 63 E C 1.827 178.530 176.600 0.171 0.000 0.981 63 E CA 0.523 57.075 56.400 0.253 0.000 0.830 63 E CB 0.021 29.808 29.700 0.146 0.000 0.775 63 E HN 0.397 nan 8.360 nan 0.000 0.470 64 E N 0.943 121.211 120.200 0.115 0.000 2.051 64 E HA 0.017 4.369 4.350 0.003 0.000 0.189 64 E C 1.372 178.034 176.600 0.102 0.000 0.979 64 E CA 0.529 56.990 56.400 0.102 0.000 0.803 64 E CB 0.053 29.808 29.700 0.092 0.000 0.761 64 E HN 0.208 nan 8.360 nan 0.000 0.451 65 L N 0.713 121.969 121.223 0.055 0.000 2.567 65 L HA 0.254 4.596 4.340 0.003 0.000 0.238 65 L C 0.518 177.272 176.870 -0.192 0.000 1.168 65 L CA -0.359 54.435 54.840 -0.075 0.000 0.817 65 L CB 0.347 42.311 42.059 -0.158 0.000 1.409 65 L HN -0.106 nan 8.230 nan 0.000 0.502 66 E N -1.015 118.835 120.200 -0.583 0.000 2.359 66 E HA 0.225 4.577 4.350 0.003 0.000 0.266 66 E C -1.217 175.211 176.600 -0.287 0.000 0.920 66 E CA -0.753 55.409 56.400 -0.396 0.000 0.788 66 E CB 1.530 31.035 29.700 -0.324 0.000 1.279 66 E HN 0.477 nan 8.360 nan 0.000 0.438 67 D N 0.486 120.812 120.400 -0.123 0.000 2.870 67 D HA -0.178 4.463 4.640 0.003 0.000 0.228 67 D C -0.667 175.648 176.300 0.026 0.000 1.147 67 D CA 0.941 54.947 54.000 0.011 0.000 0.757 67 D CB -1.216 39.677 40.800 0.155 0.000 1.091 67 D HN 0.358 nan 8.370 nan 0.000 0.429 68 I N 0.854 121.391 120.570 -0.056 0.000 2.315 68 I HA 0.102 4.274 4.170 0.003 0.000 0.291 68 I C 1.892 178.141 176.117 0.220 0.000 1.006 68 I CA -0.620 60.618 61.300 -0.104 0.000 1.265 68 I CB 1.650 39.551 38.000 -0.164 0.000 1.387 68 I HN -0.162 nan 8.210 nan 0.000 0.475 69 V N 5.013 125.054 119.914 0.211 0.000 2.685 69 V HA 0.330 4.452 4.120 0.003 0.000 0.244 69 V C 0.604 176.859 176.094 0.267 0.000 1.054 69 V CA 0.540 63.019 62.300 0.299 0.000 1.076 69 V CB 0.291 32.291 31.823 0.295 0.000 0.725 69 V HN 0.635 nan 8.190 nan 0.000 0.467 70 I N 0.138 120.814 120.570 0.176 0.000 2.802 70 I HA 0.779 4.951 4.170 0.003 0.000 0.298 70 I C -1.376 174.770 176.117 0.049 0.000 1.176 70 I CA -0.739 60.624 61.300 0.105 0.000 1.025 70 I CB 2.064 40.141 38.000 0.129 0.000 1.243 70 I HN 0.234 nan 8.210 nan 0.000 0.424 71 A N 5.604 128.416 122.820 -0.014 0.000 2.402 71 A HA 0.611 4.933 4.320 0.003 0.000 0.291 71 A C -2.225 175.327 177.584 -0.054 0.000 1.051 71 A CA -0.303 51.670 52.037 -0.107 0.000 0.716 71 A CB 1.027 19.893 19.000 -0.223 0.000 1.223 71 A HN 0.666 nan 8.150 nan 0.000 0.425 72 Y N 1.633 121.774 120.300 -0.265 0.000 2.364 72 Y HA 0.660 5.211 4.550 0.003 0.000 0.340 72 Y C 0.233 175.686 175.900 -0.745 0.000 0.975 72 Y CA -0.339 57.525 58.100 -0.394 0.000 1.089 72 Y CB 1.966 40.249 38.460 -0.295 0.000 1.192 72 Y HN 0.912 nan 8.280 nan 0.000 0.454 73 G N 4.570 112.236 108.800 -1.891 0.000 2.638 73 G HA2 0.561 4.523 3.960 0.003 0.000 0.302 73 G HA3 0.561 4.523 3.960 0.003 0.000 0.302 73 G C -2.121 171.926 174.900 -1.422 0.000 1.365 73 G CA -0.996 42.800 45.100 -2.172 0.000 0.987 73 G HN 0.724 nan 8.290 nan 0.000 0.495 74 Q N 0.708 120.015 119.800 -0.820 0.000 2.315 74 Q HA 0.737 5.079 4.340 0.003 0.000 0.273 74 Q C 0.294 176.186 176.000 -0.179 0.000 1.053 74 Q CA -0.048 55.495 55.803 -0.433 0.000 0.817 74 Q CB 1.876 30.424 28.738 -0.316 0.000 1.326 74 Q HN 1.339 nan 8.270 nan 0.000 0.423 75 S N 1.616 117.292 115.700 -0.040 0.000 4.114 75 S HA -0.240 4.232 4.470 0.003 0.000 0.618 75 S C -0.164 174.508 174.600 0.121 0.000 1.937 75 S CA 1.633 59.874 58.200 0.068 0.000 4.228 75 S CB -1.446 61.783 63.200 0.047 0.000 0.216 75 S HN 0.948 nan 8.310 nan 0.000 0.528 76 D N 3.521 123.975 120.400 0.091 0.000 2.706 76 D HA 0.343 4.984 4.640 0.003 0.000 0.236 76 D C 0.455 176.720 176.300 -0.058 0.000 1.231 76 D CA 0.590 54.604 54.000 0.023 0.000 0.828 76 D CB -0.258 40.515 40.800 -0.045 0.000 1.015 76 D HN 0.654 nan 8.370 nan 0.000 0.484 77 E N -0.988 119.200 120.200 -0.021 0.000 2.449 77 E HA 0.569 4.921 4.350 0.003 0.000 0.278 77 E C -1.432 175.129 176.600 -0.066 0.000 0.992 77 E CA -1.020 55.348 56.400 -0.055 0.000 0.807 77 E CB 1.899 31.547 29.700 -0.087 0.000 1.350 77 E HN -0.150 nan 8.360 nan 0.000 0.462 78 Y N 0.005 120.184 120.300 -0.200 0.000 2.376 78 Y HA 0.327 4.879 4.550 0.003 0.000 0.321 78 Y C -1.320 174.416 175.900 -0.272 0.000 1.189 78 Y CA -0.432 57.489 58.100 -0.297 0.000 1.069 78 Y CB 2.698 40.956 38.460 -0.337 0.000 1.292 78 Y HN 0.656 nan 8.280 nan 0.000 0.430 79 S N 4.421 120.032 115.700 -0.148 0.000 2.525 79 S HA 0.709 5.181 4.470 0.003 0.000 0.290 79 S C -1.315 173.146 174.600 -0.231 0.000 1.152 79 S CA -0.521 57.693 58.200 0.023 0.000 1.072 79 S CB 0.734 64.083 63.200 0.248 0.000 1.027 79 S HN 0.385 nan 8.310 nan 0.000 0.500 80 F N 1.160 121.210 119.950 0.167 0.000 2.507 80 F HA 0.432 4.961 4.527 0.003 0.000 0.328 80 F C -0.353 175.471 175.800 0.039 0.000 1.136 80 F CA -0.897 57.139 58.000 0.059 0.000 0.930 80 F CB 1.409 40.398 39.000 -0.018 0.000 1.166 80 F HN 0.179 nan 8.300 nan 0.000 0.436 81 V N 4.587 124.586 119.914 0.142 0.000 2.370 81 V HA 0.321 4.443 4.120 0.003 0.000 0.279 81 V C -0.233 175.933 176.094 0.120 0.000 1.029 81 V CA -0.750 61.668 62.300 0.197 0.000 0.870 81 V CB 0.706 32.646 31.823 0.195 0.000 0.984 81 V HN 0.477 nan 8.190 nan 0.000 0.451 82 F N 2.930 123.012 119.950 0.220 0.000 2.379 82 F HA 0.434 4.963 4.527 0.003 0.000 0.332 82 F C 1.029 176.965 175.800 0.226 0.000 1.096 82 F CA -0.675 57.417 58.000 0.154 0.000 1.105 82 F CB 0.933 39.900 39.000 -0.055 0.000 1.189 82 F HN 0.337 nan 8.300 nan 0.000 0.515 83 K N 1.480 122.076 120.400 0.327 0.000 2.527 83 K HA -0.046 4.276 4.320 0.003 0.000 0.278 83 K C 1.076 177.593 176.600 -0.140 0.000 0.981 83 K CA 0.065 56.436 56.287 0.140 0.000 1.009 83 K CB 0.576 33.125 32.500 0.082 0.000 0.895 83 K HN 0.603 nan 8.250 nan 0.000 0.493 84 R N 2.106 122.179 120.500 -0.710 0.000 2.189 84 R HA -0.118 4.224 4.340 0.003 0.000 0.223 84 R C 0.428 176.474 176.300 -0.423 0.000 1.092 84 R CA 1.383 56.988 56.100 -0.824 0.000 0.989 84 R CB -0.083 29.247 30.300 -1.617 0.000 0.876 84 R HN 0.431 nan 8.270 nan 0.000 0.457 85 K N 0.671 120.882 120.400 -0.315 0.000 2.498 85 K HA 0.136 4.457 4.320 0.003 0.000 0.207 85 K C -0.061 176.497 176.600 -0.070 0.000 1.033 85 K CA -0.096 56.053 56.287 -0.230 0.000 1.138 85 K CB 0.828 33.175 32.500 -0.256 0.000 0.860 85 K HN 0.059 nan 8.250 nan 0.000 0.490 86 T N 1.137 115.694 114.554 0.005 0.000 2.795 86 T HA 0.018 4.370 4.350 0.003 0.000 0.314 86 T C 0.321 175.118 174.700 0.161 0.000 1.069 86 T CA 0.314 62.492 62.100 0.131 0.000 1.071 86 T CB 0.305 69.334 68.868 0.269 0.000 0.988 86 T HN 0.280 nan 8.240 nan 0.000 0.543 87 N N 1.045 119.864 118.700 0.198 0.000 2.423 87 N HA 0.112 4.854 4.740 0.003 0.000 0.262 87 N C 0.092 175.691 175.510 0.147 0.000 1.467 87 N CA -0.365 52.775 53.050 0.150 0.000 0.847 87 N CB -0.375 38.157 38.487 0.075 0.000 1.394 87 N HN 0.682 nan 8.380 nan 0.000 0.495 88 W N 0.644 121.954 121.300 0.016 0.000 2.317 88 W HA 0.063 4.725 4.660 0.004 0.000 0.318 88 W C -0.150 176.164 176.519 -0.341 0.000 1.227 88 W CA 1.526 58.800 57.345 -0.119 0.000 1.269 88 W CB -0.145 29.326 29.460 0.017 0.000 1.155 88 W HN 0.150 nan 8.180 nan 0.000 0.484 89 F N 1.704 121.426 119.950 -0.380 0.000 2.577 89 F HA 0.279 4.808 4.527 0.003 0.000 0.342 89 F C 0.400 176.018 175.800 -0.302 0.000 1.479 89 F CA -0.992 56.675 58.000 -0.555 0.000 1.110 89 F CB -0.110 38.368 39.000 -0.870 0.000 1.306 89 F HN -0.302 nan 8.300 nan 0.000 0.554 90 K N 0.706 121.081 120.400 -0.042 0.000 3.048 90 K HA -0.295 4.027 4.320 0.003 0.000 0.274 90 K C 0.543 177.176 176.600 0.055 0.000 1.098 90 K CA 0.924 57.216 56.287 0.009 0.000 0.807 90 K CB -1.332 31.167 32.500 -0.001 0.000 1.217 90 K HN 0.769 nan 8.250 nan 0.000 0.477 91 R N -0.926 119.634 120.500 0.100 0.000 3.770 91 R HA -0.190 4.152 4.340 0.003 0.000 0.305 91 R C -0.302 176.127 176.300 0.215 0.000 1.184 91 R CA 0.939 57.204 56.100 0.275 0.000 0.823 91 R CB -1.102 29.347 30.300 0.248 0.000 1.285 91 R HN 0.231 nan 8.270 nan 0.000 0.499 92 R N 0.316 120.818 120.500 0.004 0.000 2.347 92 R HA 0.220 4.562 4.340 0.003 0.000 0.304 92 R C 1.442 177.768 176.300 0.043 0.000 1.072 92 R CA 0.653 56.749 56.100 -0.006 0.000 0.980 92 R CB 0.882 31.129 30.300 -0.089 0.000 0.986 92 R HN 0.270 nan 8.270 nan 0.000 0.448 93 A N 3.024 125.933 122.820 0.149 0.000 1.892 93 A HA -0.263 4.059 4.320 0.003 0.000 0.218 93 A C 2.185 179.841 177.584 0.121 0.000 1.188 93 A CA 2.307 54.472 52.037 0.215 0.000 0.631 93 A CB -0.565 18.509 19.000 0.122 0.000 0.822 93 A HN 0.839 nan 8.150 nan 0.000 0.447 94 S N -0.098 115.610 115.700 0.013 0.000 2.387 94 S HA -0.239 4.233 4.470 0.003 0.000 0.230 94 S C 1.835 176.373 174.600 -0.104 0.000 1.035 94 S CA 1.577 59.752 58.200 -0.042 0.000 1.014 94 S CB -0.347 62.806 63.200 -0.078 0.000 0.836 94 S HN 0.500 nan 8.310 nan 0.000 0.466 95 K N 0.743 121.015 120.400 -0.213 0.000 2.097 95 K HA 0.112 4.434 4.320 0.003 0.000 0.205 95 K C 1.738 178.289 176.600 -0.082 0.000 1.050 95 K CA 0.897 56.970 56.287 -0.355 0.000 0.938 95 K CB -0.794 31.256 32.500 -0.751 0.000 0.718 95 K HN 0.481 nan 8.250 nan 0.000 0.442 96 F N 1.222 121.212 119.950 0.067 0.000 2.134 96 F HA -0.056 4.473 4.527 0.003 0.000 0.299 96 F C 2.473 178.355 175.800 0.138 0.000 1.097 96 F CA 1.140 59.197 58.000 0.094 0.000 1.264 96 F CB -0.550 38.377 39.000 -0.121 0.000 1.001 96 F HN -0.069 nan 8.300 nan 0.000 0.479 97 M N -0.457 119.299 119.600 0.260 0.000 2.077 97 M HA -0.174 4.308 4.480 0.003 0.000 0.261 97 M C 2.371 178.737 176.300 0.109 0.000 1.070 97 M CA 2.374 57.776 55.300 0.170 0.000 1.125 97 M CB -0.914 31.750 32.600 0.107 0.000 1.339 97 M HN 0.254 nan 8.290 nan 0.000 0.409 98 T N -2.708 111.862 114.554 0.028 0.000 2.821 98 T HA -0.152 4.199 4.350 0.003 0.000 0.267 98 T C 1.752 176.425 174.700 -0.045 0.000 1.046 98 T CA 1.161 63.229 62.100 -0.054 0.000 1.139 98 T CB -0.705 68.057 68.868 -0.177 0.000 0.871 98 T HN 0.352 nan 8.240 nan 0.000 0.454 99 H N 0.558 119.671 119.070 0.072 0.000 2.389 99 H HA 0.119 4.677 4.556 0.003 0.000 0.299 99 H C 2.520 177.927 175.328 0.131 0.000 1.081 99 H CA 1.259 57.390 56.048 0.139 0.000 1.345 99 H CB -0.264 29.685 29.762 0.312 0.000 1.393 99 H HN 0.279 nan 8.280 nan 0.000 0.520 100 V N 0.948 121.004 119.914 0.237 0.000 2.270 100 V HA -0.207 3.914 4.120 0.003 0.000 0.245 100 V C 2.838 178.936 176.094 0.007 0.000 1.043 100 V CA 1.531 63.852 62.300 0.035 0.000 1.014 100 V CB -1.014 30.794 31.823 -0.026 0.000 0.645 100 V HN 0.437 nan 8.190 nan 0.000 0.447 101 A N 0.782 123.623 122.820 0.035 0.000 1.908 101 A HA -0.244 4.078 4.320 0.003 0.000 0.218 101 A C 2.531 180.159 177.584 0.074 0.000 1.181 101 A CA 2.681 54.737 52.037 0.032 0.000 0.627 101 A CB -0.758 18.278 19.000 0.060 0.000 0.818 101 A HN 0.697 nan 8.150 nan 0.000 0.445 102 S N -1.130 114.615 115.700 0.076 0.000 2.377 102 S HA -0.174 4.298 4.470 0.003 0.000 0.223 102 S C 2.022 176.684 174.600 0.102 0.000 1.030 102 S CA 1.313 59.564 58.200 0.085 0.000 0.970 102 S CB -0.469 62.759 63.200 0.046 0.000 0.830 102 S HN 0.468 nan 8.310 nan 0.000 0.473 103 Q N 0.765 120.631 119.800 0.111 0.000 2.124 103 Q HA -0.001 4.341 4.340 0.003 0.000 0.202 103 Q C 1.702 177.756 176.000 0.090 0.000 0.977 103 Q CA 1.602 57.464 55.803 0.098 0.000 0.850 103 Q CB -0.782 28.019 28.738 0.105 0.000 0.901 103 Q HN 0.622 nan 8.270 nan 0.000 0.429 104 F N -0.111 119.789 119.950 -0.084 0.000 2.084 104 F HA -0.093 4.436 4.527 0.003 0.000 0.296 104 F C 2.020 177.755 175.800 -0.108 0.000 1.111 104 F CA 1.538 59.452 58.000 -0.144 0.000 1.224 104 F CB -0.633 38.182 39.000 -0.309 0.000 0.991 104 F HN 0.150 nan 8.300 nan 0.000 0.471 105 A N -0.935 121.946 122.820 0.101 0.000 1.908 105 A HA -0.203 4.119 4.320 0.003 0.000 0.218 105 A C 2.359 180.081 177.584 0.229 0.000 1.181 105 A CA 2.092 54.255 52.037 0.210 0.000 0.627 105 A CB -1.322 17.863 19.000 0.308 0.000 0.818 105 A HN 0.431 nan 8.150 nan 0.000 0.445 106 S N -0.400 115.388 115.700 0.147 0.000 2.348 106 S HA -0.128 4.344 4.470 0.003 0.000 0.221 106 S C 2.382 177.059 174.600 0.129 0.000 1.033 106 S CA 1.560 59.832 58.200 0.119 0.000 1.010 106 S CB -0.320 62.910 63.200 0.051 0.000 0.891 106 S HN 0.645 nan 8.310 nan 0.000 0.442 107 S N -0.122 115.630 115.700 0.086 0.000 2.383 107 S HA -0.130 4.342 4.470 0.003 0.000 0.229 107 S C 1.567 176.325 174.600 0.264 0.000 1.030 107 S CA 1.272 59.557 58.200 0.143 0.000 1.002 107 S CB -0.473 62.788 63.200 0.101 0.000 0.829 107 S HN 0.607 nan 8.310 nan 0.000 0.467 108 Y N 1.965 122.311 120.300 0.076 0.000 2.128 108 Y HA -0.207 4.345 4.550 0.003 0.000 0.284 108 Y C 2.224 178.324 175.900 0.334 0.000 1.154 108 Y CA 1.467 59.690 58.100 0.204 0.000 1.149 108 Y CB -0.344 38.271 38.460 0.257 0.000 0.976 108 Y HN 0.064 nan 8.280 nan 0.000 0.505 109 V N -0.877 119.263 119.914 0.376 0.000 2.488 109 V HA -0.235 3.887 4.120 0.003 0.000 0.246 109 V C 2.021 178.247 176.094 0.220 0.000 1.046 109 V CA 1.624 64.074 62.300 0.250 0.000 1.053 109 V CB -1.003 30.931 31.823 0.185 0.000 0.679 109 V HN 0.384 nan 8.190 nan 0.000 0.458 110 F N 0.668 120.620 119.950 0.003 0.000 2.046 110 F HA -0.222 4.307 4.527 0.003 0.000 0.297 110 F C 2.022 177.721 175.800 -0.169 0.000 1.123 110 F CA 1.877 59.766 58.000 -0.184 0.000 1.199 110 F CB -0.292 38.430 39.000 -0.464 0.000 0.972 110 F HN 0.192 nan 8.300 nan 0.000 0.474 111 Y N -0.747 119.759 120.300 0.345 0.000 2.462 111 Y HA -0.085 4.467 4.550 0.003 0.000 0.293 111 Y C 1.855 177.910 175.900 0.258 0.000 1.195 111 Y CA -0.349 57.900 58.100 0.248 0.000 1.276 111 Y CB -1.236 37.404 38.460 0.299 0.000 1.082 111 Y HN 0.367 nan 8.280 nan 0.000 0.514 112 W N 1.571 122.963 121.300 0.153 0.000 2.342 112 W HA -0.208 4.454 4.660 0.004 0.000 0.297 112 W C 1.201 177.841 176.519 0.200 0.000 1.213 112 W CA 1.695 59.134 57.345 0.158 0.000 1.251 112 W CB -0.110 29.381 29.460 0.051 0.000 1.136 112 W HN 0.122 nan 8.180 nan 0.000 0.526 113 R N 0.059 120.695 120.500 0.227 0.000 2.189 113 R HA -0.124 4.218 4.340 0.003 0.000 0.223 113 R C 1.432 177.689 176.300 -0.072 0.000 1.092 113 R CA 1.448 57.592 56.100 0.073 0.000 0.989 113 R CB -0.377 29.958 30.300 0.059 0.000 0.876 113 R HN 0.022 nan 8.270 nan 0.000 0.457 114 D N -0.814 119.526 120.400 -0.101 0.000 2.269 114 D HA -0.107 4.535 4.640 0.003 0.000 0.208 114 D C 0.816 176.667 176.300 -0.749 0.000 0.963 114 D CA 1.252 55.020 54.000 -0.388 0.000 0.864 114 D CB 0.149 40.687 40.800 -0.437 0.000 0.936 114 D HN 0.316 nan 8.370 nan 0.000 0.505 115 Y N -1.888 118.279 120.300 -0.222 0.000 2.638 115 Y HA 0.268 4.819 4.550 0.003 0.000 0.275 115 Y C 0.417 175.917 175.900 -0.666 0.000 1.122 115 Y CA -0.275 57.570 58.100 -0.425 0.000 1.266 115 Y CB 0.361 38.544 38.460 -0.463 0.000 1.317 115 Y HN -0.228 nan 8.280 nan 0.000 0.501 116 F N 1.971 121.626 119.950 -0.491 0.000 2.344 116 F HA 0.269 4.798 4.527 0.003 0.000 0.344 116 F C 0.953 176.568 175.800 -0.308 0.000 1.140 116 F CA -0.802 56.864 58.000 -0.557 0.000 1.256 116 F CB 0.273 38.557 39.000 -1.195 0.000 1.573 116 F HN 0.105 nan 8.300 nan 0.000 0.547 117 E N 0.147 120.289 120.200 -0.096 0.000 2.047 117 E HA -0.171 4.181 4.350 0.003 0.000 0.191 117 E C 0.820 177.437 176.600 0.029 0.000 0.987 117 E CA 1.393 57.770 56.400 -0.039 0.000 0.799 117 E CB 0.092 29.748 29.700 -0.074 0.000 0.752 117 E HN 0.491 nan 8.360 nan 0.000 0.449 118 D N 0.332 120.752 120.400 0.033 0.000 2.240 118 D HA -0.052 4.590 4.640 0.003 0.000 0.206 118 D C 0.643 177.014 176.300 0.119 0.000 0.963 118 D CA 0.491 54.526 54.000 0.059 0.000 0.863 118 D CB 0.116 40.934 40.800 0.029 0.000 0.973 118 D HN -0.003 nan 8.370 nan 0.000 0.501 119 Q N 2.283 122.197 119.800 0.190 0.000 2.314 119 Q HA 0.184 4.525 4.340 0.003 0.000 0.257 119 Q C -2.512 173.746 176.000 0.430 0.000 0.975 119 Q CA -1.911 54.057 55.803 0.276 0.000 0.933 119 Q CB 1.317 30.271 28.738 0.359 0.000 1.195 119 Q HN -0.014 nan 8.270 nan 0.000 0.426 120 P HA 0.047 nan 4.420 nan 0.000 0.277 120 P C -1.024 176.406 177.300 0.217 0.000 1.240 120 P CA -0.586 62.685 63.100 0.284 0.000 0.798 120 P CB 0.865 32.629 31.700 0.107 0.000 0.979 121 L N 3.586 124.772 121.223 -0.061 0.000 2.283 121 L HA 0.140 4.482 4.340 0.003 0.000 0.287 121 L C 1.131 177.887 176.870 -0.189 0.000 1.073 121 L CA 0.081 54.621 54.840 -0.499 0.000 0.822 121 L CB -0.395 40.998 42.059 -1.110 0.000 1.186 121 L HN 0.303 nan 8.230 nan 0.000 0.436 122 L N 5.680 126.852 121.223 -0.084 0.000 2.109 122 L HA 0.012 4.354 4.340 0.003 0.000 0.207 122 L C -0.252 176.679 176.870 0.102 0.000 1.086 122 L CA 0.614 55.415 54.840 -0.066 0.000 0.760 122 L CB -0.467 41.489 42.059 -0.173 0.000 0.910 122 L HN 0.734 nan 8.230 nan 0.000 0.437 123 Y N -3.240 117.087 120.300 0.044 0.000 2.592 123 Y HA 0.579 5.131 4.550 0.003 0.000 0.334 123 Y C -3.056 172.877 175.900 0.055 0.000 1.136 123 Y CA -3.228 54.895 58.100 0.038 0.000 1.042 123 Y CB 0.039 38.526 38.460 0.045 0.000 1.325 123 Y HN -0.265 nan 8.280 nan 0.000 0.457 124 P HA 0.205 nan 4.420 nan 0.000 0.276 124 P C -2.549 174.843 177.300 0.153 0.000 1.253 124 P CA -0.700 62.472 63.100 0.120 0.000 0.766 124 P CB 1.194 32.963 31.700 0.115 0.000 0.845 125 P HA 0.314 nan 4.420 nan 0.000 0.276 125 P C 0.007 177.199 177.300 -0.180 0.000 1.261 125 P CA -0.053 62.901 63.100 -0.243 0.000 0.800 125 P CB 1.039 32.190 31.700 -0.916 0.000 1.066 126 G N -0.485 108.144 108.800 -0.284 0.000 2.511 126 G HA2 0.674 4.636 3.960 0.003 0.000 0.318 126 G HA3 0.674 4.636 3.960 0.003 0.000 0.318 126 G C -1.762 172.844 174.900 -0.489 0.000 1.210 126 G CA -0.602 44.390 45.100 -0.180 0.000 0.969 126 G HN 0.336 nan 8.290 nan 0.000 0.484 127 F N -0.500 119.448 119.950 -0.003 0.000 2.565 127 F HA 0.393 4.922 4.527 0.003 0.000 0.313 127 F C -0.534 175.248 175.800 -0.030 0.000 1.091 127 F CA -0.811 57.158 58.000 -0.051 0.000 0.915 127 F CB 2.834 41.797 39.000 -0.060 0.000 1.208 127 F HN 0.333 nan 8.300 nan 0.000 0.453 128 D N 1.209 121.690 120.400 0.134 0.000 2.233 128 D HA 0.556 5.198 4.640 0.003 0.000 0.240 128 D C -0.312 176.044 176.300 0.093 0.000 1.074 128 D CA -0.018 54.034 54.000 0.086 0.000 0.838 128 D CB 1.513 42.343 40.800 0.049 0.000 1.124 128 D HN 0.720 nan 8.370 nan 0.000 0.475 129 G N 2.726 111.578 108.800 0.087 0.000 2.519 129 G HA2 0.749 4.711 3.960 0.003 0.000 0.307 129 G HA3 0.749 4.711 3.960 0.003 0.000 0.307 129 G C -0.989 173.967 174.900 0.092 0.000 1.266 129 G CA -0.954 44.200 45.100 0.091 0.000 0.970 129 G HN 0.625 nan 8.290 nan 0.000 0.481 130 R N -1.031 119.535 120.500 0.110 0.000 2.781 130 R HA 0.774 5.116 4.340 0.003 0.000 0.269 130 R C -2.064 174.300 176.300 0.108 0.000 1.025 130 R CA -0.848 55.311 56.100 0.099 0.000 0.914 130 R CB 1.735 32.091 30.300 0.095 0.000 1.236 130 R HN 0.387 nan 8.270 nan 0.000 0.465 131 V N 1.370 121.329 119.914 0.075 0.000 2.604 131 V HA 0.552 4.674 4.120 0.003 0.000 0.305 131 V C -0.796 175.287 176.094 -0.018 0.000 1.043 131 V CA -0.665 61.666 62.300 0.052 0.000 0.888 131 V CB 2.036 33.897 31.823 0.063 0.000 0.995 131 V HN 0.570 nan 8.190 nan 0.000 0.429 132 V N 4.917 124.782 119.914 -0.082 0.000 2.656 132 V HA 0.573 4.694 4.120 0.003 0.000 0.307 132 V C -0.510 175.383 176.094 -0.335 0.000 1.051 132 V CA -0.741 61.413 62.300 -0.244 0.000 0.893 132 V CB 2.139 33.761 31.823 -0.335 0.000 0.999 132 V HN 0.560 nan 8.190 nan 0.000 0.426 133 V N 4.298 123.971 119.914 -0.401 0.000 2.435 133 V HA 0.519 4.641 4.120 0.003 0.000 0.290 133 V C -1.198 174.625 176.094 -0.451 0.000 1.030 133 V CA -0.652 61.474 62.300 -0.291 0.000 0.881 133 V CB 1.439 33.182 31.823 -0.133 0.000 0.983 133 V HN 0.751 nan 8.190 nan 0.000 0.445 134 Y N 6.216 126.569 120.300 0.087 0.000 2.341 134 Y HA 0.428 4.980 4.550 0.003 0.000 0.338 134 Y C -1.506 174.510 175.900 0.194 0.000 0.965 134 Y CA -2.247 55.927 58.100 0.123 0.000 1.108 134 Y CB 2.196 40.732 38.460 0.126 0.000 1.180 134 Y HN 0.415 nan 8.280 nan 0.000 0.458 135 P HA -0.044 nan 4.420 nan 0.000 0.218 135 P C 0.048 177.490 177.300 0.236 0.000 1.152 135 P CA 0.840 64.055 63.100 0.192 0.000 0.826 135 P CB 0.694 32.464 31.700 0.117 0.000 0.790 136 S N -1.243 114.614 115.700 0.260 0.000 2.739 136 S HA 0.376 4.848 4.470 0.003 0.000 0.306 136 S C 0.927 175.674 174.600 0.245 0.000 1.115 136 S CA -0.760 57.575 58.200 0.224 0.000 0.985 136 S CB 0.785 64.052 63.200 0.111 0.000 1.133 136 S HN -0.165 nan 8.310 nan 0.000 0.541 137 N N 0.382 119.176 118.700 0.158 0.000 2.354 137 N HA -0.033 4.709 4.740 0.003 0.000 0.179 137 N C 1.518 176.884 175.510 -0.240 0.000 1.021 137 N CA 0.755 53.763 53.050 -0.071 0.000 0.887 137 N CB -0.546 37.905 38.487 -0.060 0.000 0.974 137 N HN 0.682 nan 8.380 nan 0.000 0.437 138 Q N 0.871 120.588 119.800 -0.138 0.000 2.079 138 Q HA -0.053 4.289 4.340 0.003 0.000 0.200 138 Q C 1.841 177.736 176.000 -0.176 0.000 0.974 138 Q CA 1.852 57.555 55.803 -0.167 0.000 0.840 138 Q CB -0.666 28.016 28.738 -0.093 0.000 0.898 138 Q HN 0.516 nan 8.270 nan 0.000 0.430 139 T N -1.232 113.252 114.554 -0.117 0.000 2.867 139 T HA -0.139 4.212 4.350 0.003 0.000 0.268 139 T C 1.731 176.177 174.700 -0.424 0.000 1.057 139 T CA 1.140 63.151 62.100 -0.148 0.000 1.136 139 T CB -0.444 68.467 68.868 0.070 0.000 0.874 139 T HN 0.255 nan 8.240 nan 0.000 0.466 140 L N 0.888 121.871 121.223 -0.399 0.000 2.027 140 L HA 0.127 4.469 4.340 0.003 0.000 0.206 140 L C 2.528 179.160 176.870 -0.397 0.000 1.074 140 L CA 1.741 56.266 54.840 -0.524 0.000 0.745 140 L CB -0.522 41.144 42.059 -0.655 0.000 0.898 140 L HN 0.100 nan 8.230 nan 0.000 0.433 141 K N -0.398 119.750 120.400 -0.420 0.000 2.026 141 K HA -0.182 4.140 4.320 0.003 0.000 0.208 141 K C 1.759 178.256 176.600 -0.172 0.000 1.048 141 K CA 1.779 57.859 56.287 -0.344 0.000 0.929 141 K CB -0.300 31.884 32.500 -0.527 0.000 0.713 141 K HN 0.325 nan 8.250 nan 0.000 0.439 142 D N -0.379 119.912 120.400 -0.181 0.000 2.178 142 D HA -0.177 4.465 4.640 0.003 0.000 0.201 142 D C 1.564 177.824 176.300 -0.066 0.000 0.980 142 D CA 0.892 54.825 54.000 -0.112 0.000 0.842 142 D CB -0.120 40.609 40.800 -0.120 0.000 0.948 142 D HN 0.216 nan 8.370 nan 0.000 0.472 143 Y N 0.949 121.107 120.300 -0.237 0.000 2.133 143 Y HA -0.092 4.460 4.550 0.003 0.000 0.287 143 Y C 1.975 177.912 175.900 0.061 0.000 1.134 143 Y CA 1.260 59.303 58.100 -0.094 0.000 1.133 143 Y CB -0.419 37.812 38.460 -0.382 0.000 0.987 143 Y HN -0.084 nan 8.280 nan 0.000 0.502 144 L N -0.264 120.913 121.223 -0.077 0.000 2.079 144 L HA -0.271 4.071 4.340 0.003 0.000 0.210 144 L C 2.477 179.167 176.870 -0.299 0.000 1.081 144 L CA 1.804 56.531 54.840 -0.188 0.000 0.752 144 L CB -0.696 41.327 42.059 -0.060 0.000 0.896 144 L HN 0.283 nan 8.230 nan 0.000 0.433 145 S N -1.406 114.200 115.700 -0.156 0.000 2.406 145 S HA -0.216 4.256 4.470 0.003 0.000 0.228 145 S C 1.509 176.061 174.600 -0.079 0.000 1.020 145 S CA 0.798 58.919 58.200 -0.132 0.000 0.965 145 S CB -0.715 62.457 63.200 -0.047 0.000 0.798 145 S HN 0.575 nan 8.310 nan 0.000 0.488 146 W N 3.277 124.424 121.300 -0.255 0.000 2.374 146 W HA -0.005 4.657 4.660 0.003 0.000 0.288 146 W C 2.124 178.504 176.519 -0.231 0.000 1.218 146 W CA 0.849 58.062 57.345 -0.219 0.000 1.245 146 W CB -0.168 29.149 29.460 -0.238 0.000 1.126 146 W HN 0.043 nan 8.180 nan 0.000 0.545 147 R N -0.036 120.235 120.500 -0.382 0.000 2.090 147 R HA -0.113 4.229 4.340 0.003 0.000 0.228 147 R C 2.100 178.287 176.300 -0.188 0.000 1.110 147 R CA 1.691 57.541 56.100 -0.416 0.000 0.973 147 R CB -1.183 28.945 30.300 -0.288 0.000 0.869 147 R HN 0.429 nan 8.270 nan 0.000 0.440 148 Q N 0.112 119.740 119.800 -0.286 0.000 2.123 148 Q HA 0.002 4.344 4.340 0.003 0.000 0.199 148 Q C 1.929 177.906 176.000 -0.039 0.000 0.966 148 Q CA 1.236 56.945 55.803 -0.157 0.000 0.845 148 Q CB 0.029 28.554 28.738 -0.354 0.000 0.907 148 Q HN 0.290 nan 8.270 nan 0.000 0.439 149 A N 0.893 123.668 122.820 -0.075 0.000 1.883 149 A HA -0.260 4.062 4.320 0.003 0.000 0.217 149 A C 1.717 179.308 177.584 0.012 0.000 1.186 149 A CA 1.989 54.026 52.037 0.000 0.000 0.624 149 A CB -0.902 18.104 19.000 0.010 0.000 0.822 149 A HN 0.590 nan 8.150 nan 0.000 0.444 150 D N -1.024 119.300 120.400 -0.126 0.000 2.144 150 D HA -0.171 4.471 4.640 0.003 0.000 0.199 150 D C 1.890 178.154 176.300 -0.060 0.000 0.984 150 D CA 1.475 55.377 54.000 -0.163 0.000 0.834 150 D CB -0.413 40.158 40.800 -0.381 0.000 0.955 150 D HN 0.395 nan 8.370 nan 0.000 0.465 151 C N -0.019 119.277 119.300 -0.006 0.000 2.432 151 C HA -0.128 4.334 4.460 0.003 0.000 0.277 151 C C 2.562 177.619 174.990 0.113 0.000 1.249 151 C CA 1.224 60.277 59.018 0.058 0.000 1.725 151 C CB -1.452 26.362 27.740 0.123 0.000 2.028 151 C HN 0.458 nan 8.230 nan 0.000 0.477 152 H N 0.537 119.645 119.070 0.062 0.000 2.253 152 H HA -0.118 4.440 4.556 0.003 0.000 0.296 152 H C 2.177 177.556 175.328 0.084 0.000 1.074 152 H CA 2.605 58.718 56.048 0.108 0.000 1.263 152 H CB -0.601 29.210 29.762 0.081 0.000 1.363 152 H HN 0.516 nan 8.280 nan 0.000 0.489 153 I N 1.191 121.762 120.570 0.003 0.000 2.185 153 I HA -0.343 3.828 4.170 0.003 0.000 0.246 153 I C 2.260 178.345 176.117 -0.053 0.000 1.088 153 I CA 1.375 62.640 61.300 -0.058 0.000 1.347 153 I CB -0.413 37.598 38.000 0.019 0.000 1.041 153 I HN 0.348 nan 8.210 nan 0.000 0.415 154 N N 0.684 119.373 118.700 -0.019 0.000 2.216 154 N HA -0.156 4.586 4.740 0.003 0.000 0.183 154 N C 1.671 177.236 175.510 0.091 0.000 1.017 154 N CA 1.268 54.331 53.050 0.022 0.000 0.861 154 N CB -0.551 37.937 38.487 0.002 0.000 0.986 154 N HN 0.389 nan 8.380 nan 0.000 0.428 155 N N 0.564 119.312 118.700 0.081 0.000 2.171 155 N HA -0.055 4.687 4.740 0.003 0.000 0.184 155 N C 1.649 177.252 175.510 0.155 0.000 1.021 155 N CA 0.319 53.460 53.050 0.152 0.000 0.854 155 N CB -0.108 38.506 38.487 0.212 0.000 0.994 155 N HN 0.015 nan 8.380 nan 0.000 0.426 156 L N -0.205 120.990 121.223 -0.047 0.000 2.042 156 L HA -0.136 4.206 4.340 0.003 0.000 0.210 156 L C 1.908 178.721 176.870 -0.095 0.000 1.076 156 L CA 1.666 56.308 54.840 -0.330 0.000 0.749 156 L CB -1.023 40.665 42.059 -0.618 0.000 0.893 156 L HN 0.309 nan 8.230 nan 0.000 0.432 157 Y N 0.164 120.400 120.300 -0.106 0.000 2.163 157 Y HA -0.219 4.333 4.550 0.003 0.000 0.288 157 Y C 2.431 178.360 175.900 0.048 0.000 1.136 157 Y CA 2.032 60.105 58.100 -0.044 0.000 1.147 157 Y CB -0.213 38.200 38.460 -0.078 0.000 0.987 157 Y HN 0.321 nan 8.280 nan 0.000 0.509 158 N N -0.713 118.132 118.700 0.242 0.000 2.244 158 N HA -0.133 4.609 4.740 0.003 0.000 0.183 158 N C 1.669 177.371 175.510 0.320 0.000 1.016 158 N CA 1.747 54.991 53.050 0.325 0.000 0.866 158 N CB -0.502 38.213 38.487 0.380 0.000 0.980 158 N HN 0.392 nan 8.380 nan 0.000 0.430 159 T N 0.571 115.239 114.554 0.189 0.000 2.777 159 T HA -0.063 4.289 4.350 0.003 0.000 0.266 159 T C 2.003 176.718 174.700 0.026 0.000 1.040 159 T CA 0.722 62.909 62.100 0.144 0.000 1.141 159 T CB -0.327 68.659 68.868 0.197 0.000 0.868 159 T HN 0.032 nan 8.240 nan 0.000 0.444 160 V N 0.727 120.617 119.914 -0.040 0.000 2.719 160 V HA 0.062 4.184 4.120 0.003 0.000 0.252 160 V C 1.845 177.829 176.094 -0.183 0.000 1.065 160 V CA 0.993 63.212 62.300 -0.135 0.000 1.086 160 V CB -0.576 31.192 31.823 -0.093 0.000 0.700 160 V HN 0.488 nan 8.190 nan 0.000 0.467 161 F N -0.327 119.413 119.950 -0.351 0.000 2.146 161 F HA -0.084 4.445 4.527 0.003 0.000 0.298 161 F C 1.627 177.161 175.800 -0.444 0.000 1.096 161 F CA 1.804 59.517 58.000 -0.479 0.000 1.275 161 F CB -0.223 38.405 39.000 -0.620 0.000 1.008 161 F HN 0.276 nan 8.300 nan 0.000 0.480 162 W N -0.399 120.846 121.300 -0.092 0.000 3.003 162 W HA 0.248 4.910 4.660 0.003 0.000 0.257 162 W C 2.270 178.643 176.519 -0.244 0.000 1.308 162 W CA 0.731 57.986 57.345 -0.150 0.000 1.529 162 W CB -0.429 29.026 29.460 -0.008 0.000 1.115 162 W HN 0.051 nan 8.180 nan 0.000 0.659 163 A N 0.118 122.815 122.820 -0.204 0.000 1.872 163 A HA -0.109 4.213 4.320 0.003 0.000 0.214 163 A C 1.840 179.166 177.584 -0.431 0.000 1.187 163 A CA 1.024 52.732 52.037 -0.548 0.000 0.614 163 A CB -0.830 17.494 19.000 -1.128 0.000 0.826 163 A HN 0.247 nan 8.150 nan 0.000 0.442 164 L N -0.482 120.571 121.223 -0.283 0.000 2.265 164 L HA -0.128 4.214 4.340 0.003 0.000 0.215 164 L C 2.232 179.033 176.870 -0.115 0.000 1.117 164 L CA 0.823 55.635 54.840 -0.047 0.000 0.782 164 L CB -0.390 41.594 42.059 -0.124 0.000 0.914 164 L HN 0.406 nan 8.230 nan 0.000 0.441 165 I N -1.201 119.239 120.570 -0.217 0.000 2.429 165 I HA -0.174 3.998 4.170 0.003 0.000 0.247 165 I C 2.347 178.463 176.117 -0.001 0.000 1.099 165 I CA 0.876 62.080 61.300 -0.160 0.000 1.422 165 I CB -0.103 37.733 38.000 -0.273 0.000 1.112 165 I HN 0.226 nan 8.210 nan 0.000 0.430 166 Q N 0.101 119.931 119.800 0.050 0.000 2.212 166 Q HA -0.135 4.207 4.340 0.003 0.000 0.199 166 Q C 2.026 178.062 176.000 0.060 0.000 0.950 166 Q CA 1.046 56.893 55.803 0.072 0.000 0.863 166 Q CB 0.163 28.953 28.738 0.087 0.000 0.944 166 Q HN 0.416 nan 8.270 nan 0.000 0.465 167 Q N -0.604 119.242 119.800 0.077 0.000 2.287 167 Q HA 0.125 4.467 4.340 0.003 0.000 0.201 167 Q C 1.976 178.072 176.000 0.161 0.000 0.946 167 Q CA 0.906 56.799 55.803 0.150 0.000 0.868 167 Q CB 0.348 29.258 28.738 0.286 0.000 0.967 167 Q HN 0.076 nan 8.270 nan 0.000 0.516 168 S N -0.639 115.184 115.700 0.205 0.000 2.461 168 S HA 0.122 4.594 4.470 0.003 0.000 0.228 168 S C 1.248 175.877 174.600 0.048 0.000 1.005 168 S CA 0.811 59.084 58.200 0.122 0.000 0.942 168 S CB -0.030 63.257 63.200 0.146 0.000 0.776 168 S HN 0.615 nan 8.310 nan 0.000 0.514 169 G N 1.069 109.889 108.800 0.033 0.000 2.136 169 G HA2 -0.233 3.729 3.960 0.003 0.000 0.242 169 G HA3 -0.233 3.729 3.960 0.003 0.000 0.242 169 G C -0.002 174.887 174.900 -0.019 0.000 0.989 169 G CA -0.034 45.071 45.100 0.009 0.000 0.682 169 G HN 0.433 nan 8.290 nan 0.000 0.522 170 L N 1.501 122.697 121.223 -0.044 0.000 2.417 170 L HA 0.496 4.838 4.340 0.003 0.000 0.268 170 L C 1.635 178.436 176.870 -0.116 0.000 1.158 170 L CA 0.020 54.815 54.840 -0.075 0.000 0.819 170 L CB 0.791 42.794 42.059 -0.094 0.000 1.112 170 L HN 0.396 nan 8.230 nan 0.000 0.458 171 T N -1.129 113.369 114.554 -0.093 0.000 2.868 171 T HA 0.192 4.544 4.350 0.003 0.000 0.292 171 T C -1.906 172.699 174.700 -0.159 0.000 1.028 171 T CA -1.632 60.412 62.100 -0.093 0.000 1.059 171 T CB 1.173 70.016 68.868 -0.041 0.000 0.991 171 T HN 0.354 nan 8.240 nan 0.000 0.531 172 P HA -0.122 nan 4.420 nan 0.000 0.216 172 P C 1.706 179.004 177.300 -0.003 0.000 1.150 172 P CA 0.445 63.451 63.100 -0.156 0.000 0.843 172 P CB -0.092 31.608 31.700 -0.002 0.000 0.787 173 V N -0.688 119.233 119.914 0.012 0.000 2.515 173 V HA -0.256 3.866 4.120 0.003 0.000 0.250 173 V C 2.116 178.223 176.094 0.022 0.000 1.058 173 V CA 1.895 64.219 62.300 0.040 0.000 1.064 173 V CB -0.834 31.006 31.823 0.029 0.000 0.675 173 V HN 0.124 nan 8.190 nan 0.000 0.461 174 Q N -0.245 119.541 119.800 -0.023 0.000 2.083 174 Q HA -0.020 4.321 4.340 0.003 0.000 0.198 174 Q C 2.351 178.325 176.000 -0.045 0.000 0.969 174 Q CA 1.504 57.289 55.803 -0.030 0.000 0.838 174 Q CB -0.340 28.371 28.738 -0.044 0.000 0.900 174 Q HN 0.715 nan 8.270 nan 0.000 0.436 175 A N 0.885 123.628 122.820 -0.128 0.000 2.015 175 A HA -0.229 4.093 4.320 0.003 0.000 0.219 175 A C 1.954 179.555 177.584 0.029 0.000 1.163 175 A CA 1.294 53.214 52.037 -0.195 0.000 0.646 175 A CB -0.385 18.231 19.000 -0.640 0.000 0.806 175 A HN 0.359 nan 8.150 nan 0.000 0.448 176 Q N -0.636 119.271 119.800 0.179 0.000 2.049 176 Q HA -0.085 4.257 4.340 0.003 0.000 0.198 176 Q C 2.070 178.166 176.000 0.158 0.000 0.971 176 Q CA 1.410 57.386 55.803 0.289 0.000 0.833 176 Q CB -0.425 28.466 28.738 0.256 0.000 0.896 176 Q HN 0.564 nan 8.270 nan 0.000 0.434 177 G N 0.575 109.430 108.800 0.091 0.000 2.422 177 G HA2 -0.276 3.686 3.960 0.003 0.000 0.218 177 G HA3 -0.276 3.686 3.960 0.003 0.000 0.218 177 G C 1.509 176.441 174.900 0.053 0.000 1.140 177 G CA 0.743 45.881 45.100 0.063 0.000 0.775 177 G HN 0.259 nan 8.290 nan 0.000 0.545 178 R N 0.222 120.746 120.500 0.040 0.000 2.096 178 R HA 0.115 4.457 4.340 0.003 0.000 0.235 178 R C 2.014 178.338 176.300 0.039 0.000 1.127 178 R CA 1.070 57.185 56.100 0.026 0.000 0.968 178 R CB -0.486 29.816 30.300 0.003 0.000 0.861 178 R HN 0.383 nan 8.270 nan 0.000 0.440 179 L N 0.368 121.628 121.223 0.061 0.000 2.607 179 L HA 0.228 4.569 4.340 0.003 0.000 0.228 179 L C 0.618 177.573 176.870 0.141 0.000 1.123 179 L CA -0.187 54.700 54.840 0.078 0.000 0.890 179 L CB -0.006 42.062 42.059 0.014 0.000 1.103 179 L HN 0.217 nan 8.230 nan 0.000 0.468 180 Q N 1.175 121.046 119.800 0.117 0.000 2.307 180 Q HA 0.206 4.548 4.340 0.003 0.000 0.261 180 Q C 0.879 176.920 176.000 0.068 0.000 1.051 180 Q CA 0.831 56.694 55.803 0.100 0.000 0.911 180 Q CB 0.675 29.459 28.738 0.076 0.000 1.227 180 Q HN 0.437 nan 8.270 nan 0.000 0.418 181 G N 2.890 111.729 108.800 0.065 0.000 2.176 181 G HA2 -0.256 3.706 3.960 0.003 0.000 0.232 181 G HA3 -0.256 3.706 3.960 0.003 0.000 0.232 181 G C 0.198 175.126 174.900 0.047 0.000 0.986 181 G CA 0.268 45.395 45.100 0.046 0.000 0.643 181 G HN 0.711 nan 8.290 nan 0.000 0.522 182 T N -0.393 114.199 114.554 0.062 0.000 2.913 182 T HA 0.755 5.107 4.350 0.003 0.000 0.287 182 T C 0.742 175.474 174.700 0.053 0.000 1.008 182 T CA -0.634 61.498 62.100 0.054 0.000 1.067 182 T CB 2.229 71.130 68.868 0.055 0.000 0.996 182 T HN 0.425 nan 8.240 nan 0.000 0.513 183 L N 1.166 122.413 121.223 0.039 0.000 2.440 183 L HA 0.587 4.929 4.340 0.003 0.000 0.262 183 L C 2.118 179.006 176.870 0.029 0.000 1.072 183 L CA -1.096 53.765 54.840 0.035 0.000 0.798 183 L CB 0.353 42.429 42.059 0.028 0.000 1.307 183 L HN 0.881 nan 8.230 nan 0.000 0.475 184 A N 0.302 123.138 122.820 0.027 0.000 1.933 184 A HA -0.108 4.214 4.320 0.003 0.000 0.218 184 A C 2.204 179.788 177.584 0.001 0.000 1.175 184 A CA 1.782 53.826 52.037 0.013 0.000 0.628 184 A CB -0.793 18.237 19.000 0.051 0.000 0.814 184 A HN 0.844 nan 8.150 nan 0.000 0.444 185 A N -0.075 122.754 122.820 0.014 0.000 1.930 185 A HA -0.133 4.189 4.320 0.003 0.000 0.217 185 A C 1.764 179.356 177.584 0.013 0.000 1.175 185 A CA 1.618 53.662 52.037 0.011 0.000 0.627 185 A CB -0.425 18.582 19.000 0.011 0.000 0.815 185 A HN 0.490 nan 8.150 nan 0.000 0.443 186 D N 0.072 120.482 120.400 0.017 0.000 2.097 186 D HA -0.119 4.523 4.640 0.003 0.000 0.197 186 D C 1.827 178.144 176.300 0.028 0.000 0.984 186 D CA 1.362 55.377 54.000 0.025 0.000 0.826 186 D CB -0.259 40.557 40.800 0.027 0.000 0.973 186 D HN 0.473 nan 8.370 nan 0.000 0.460 187 K N 0.701 121.107 120.400 0.010 0.000 2.147 187 K HA -0.083 4.239 4.320 0.003 0.000 0.205 187 K C 1.917 178.518 176.600 0.002 0.000 1.049 187 K CA 0.545 56.828 56.287 -0.007 0.000 0.936 187 K CB -0.054 32.415 32.500 -0.051 0.000 0.722 187 K HN 0.135 nan 8.250 nan 0.000 0.446 188 N N 0.830 119.526 118.700 -0.006 0.000 2.216 188 N HA -0.169 4.573 4.740 0.003 0.000 0.183 188 N C 1.817 177.392 175.510 0.108 0.000 1.017 188 N CA 0.659 53.727 53.050 0.031 0.000 0.861 188 N CB 0.278 38.772 38.487 0.011 0.000 0.986 188 N HN 0.155 nan 8.380 nan 0.000 0.428 189 E N 1.425 121.676 120.200 0.085 0.000 2.047 189 E HA -0.108 4.244 4.350 0.003 0.000 0.191 189 E C 2.125 178.826 176.600 0.168 0.000 0.987 189 E CA 0.635 57.105 56.400 0.118 0.000 0.799 189 E CB -0.150 29.591 29.700 0.068 0.000 0.752 189 E HN 0.453 nan 8.360 nan 0.000 0.449 190 I N 0.869 121.519 120.570 0.134 0.000 2.264 190 I HA -0.292 3.880 4.170 0.003 0.000 0.248 190 I C 2.503 178.777 176.117 0.261 0.000 1.111 190 I CA 0.758 62.149 61.300 0.152 0.000 1.382 190 I CB -0.218 37.865 38.000 0.138 0.000 1.060 190 I HN 0.091 nan 8.210 nan 0.000 0.418 191 L N -0.819 120.574 121.223 0.284 0.000 2.156 191 L HA -0.183 4.159 4.340 0.003 0.000 0.208 191 L C 2.383 179.455 176.870 0.336 0.000 1.095 191 L CA 1.140 56.196 54.840 0.359 0.000 0.770 191 L CB -0.353 41.855 42.059 0.249 0.000 0.914 191 L HN 0.181 nan 8.230 nan 0.000 0.439 192 F N -0.087 119.948 119.950 0.141 0.000 2.270 192 F HA -0.136 4.393 4.527 0.003 0.000 0.295 192 F C 2.555 178.391 175.800 0.061 0.000 1.087 192 F CA 1.347 59.407 58.000 0.099 0.000 1.365 192 F CB 0.080 39.125 39.000 0.075 0.000 1.056 192 F HN 0.012 nan 8.300 nan 0.000 0.506 193 S N -0.560 115.225 115.700 0.142 0.000 2.371 193 S HA -0.047 4.424 4.470 0.003 0.000 0.219 193 S C 1.699 176.223 174.600 -0.126 0.000 1.040 193 S CA 0.804 59.008 58.200 0.008 0.000 0.958 193 S CB -0.528 62.703 63.200 0.051 0.000 0.860 193 S HN 0.403 nan 8.310 nan 0.000 0.487 194 E N 0.311 120.388 120.200 -0.204 0.000 2.216 194 E HA 0.093 4.445 4.350 0.003 0.000 0.192 194 E C 0.564 176.669 176.600 -0.826 0.000 0.988 194 E CA 0.838 56.899 56.400 -0.566 0.000 0.834 194 E CB -0.053 29.152 29.700 -0.825 0.000 0.772 194 E HN 0.613 nan 8.360 nan 0.000 0.479 195 F N -0.638 119.292 119.950 -0.034 0.000 2.767 195 F HA 0.232 4.761 4.527 0.003 0.000 0.323 195 F C 0.334 176.089 175.800 -0.075 0.000 1.091 195 F CA -0.459 57.519 58.000 -0.037 0.000 1.192 195 F CB 0.095 39.091 39.000 -0.006 0.000 1.056 195 F HN -0.177 nan 8.300 nan 0.000 0.571 196 N N 2.072 120.759 118.700 -0.022 0.000 2.714 196 N HA -0.170 4.572 4.740 0.003 0.000 0.253 196 N C -1.216 174.237 175.510 -0.094 0.000 1.024 196 N CA -0.126 52.801 53.050 -0.206 0.000 0.726 196 N CB -0.504 37.866 38.487 -0.195 0.000 0.908 196 N HN -0.023 nan 8.380 nan 0.000 0.542 197 I N 1.166 121.758 120.570 0.037 0.000 2.447 197 I HA 0.200 4.372 4.170 0.003 0.000 0.287 197 I C 0.103 176.360 176.117 0.235 0.000 1.023 197 I CA -0.503 60.868 61.300 0.118 0.000 1.083 197 I CB 1.399 39.481 38.000 0.137 0.000 1.245 197 I HN 0.213 nan 8.210 nan 0.000 0.434 198 N N 4.726 123.574 118.700 0.247 0.000 2.422 198 N HA 0.026 4.768 4.740 0.003 0.000 0.264 198 N C 0.613 176.269 175.510 0.244 0.000 1.063 198 N CA -0.091 53.157 53.050 0.329 0.000 0.959 198 N CB 1.221 39.890 38.487 0.303 0.000 1.087 198 N HN 0.528 nan 8.380 nan 0.000 0.483 199 Y N 5.169 125.557 120.300 0.147 0.000 2.181 199 Y HA -0.117 4.435 4.550 0.003 0.000 0.288 199 Y C 1.689 177.648 175.900 0.097 0.000 1.146 199 Y CA 1.729 59.895 58.100 0.110 0.000 1.164 199 Y CB -0.017 38.503 38.460 0.100 0.000 0.982 199 Y HN 0.626 nan 8.280 nan 0.000 0.515 200 N N 0.507 119.274 118.700 0.111 0.000 2.585 200 N HA -0.145 4.597 4.740 0.003 0.000 0.188 200 N C 0.389 175.876 175.510 -0.039 0.000 1.102 200 N CA 0.917 53.976 53.050 0.014 0.000 0.920 200 N CB -0.256 38.280 38.487 0.082 0.000 0.963 200 N HN 0.485 nan 8.380 nan 0.000 0.447 201 N N 0.752 119.441 118.700 -0.020 0.000 2.280 201 N HA 0.039 4.781 4.740 0.003 0.000 0.192 201 N C 0.104 175.577 175.510 -0.061 0.000 1.109 201 N CA 0.217 53.254 53.050 -0.022 0.000 0.855 201 N CB 0.454 38.957 38.487 0.027 0.000 0.974 201 N HN 0.196 nan 8.380 nan 0.000 0.482 202 E N 0.584 120.709 120.200 -0.126 0.000 2.374 202 E HA 0.141 4.493 4.350 0.003 0.000 0.260 202 E C 0.214 176.716 176.600 -0.163 0.000 1.101 202 E CA -0.614 55.713 56.400 -0.122 0.000 0.907 202 E CB 1.218 30.797 29.700 -0.201 0.000 1.014 202 E HN 0.001 nan 8.360 nan 0.000 0.427 203 L N 3.193 124.300 121.223 -0.193 0.000 2.543 203 L HA -0.039 4.303 4.340 0.003 0.000 0.285 203 L C -1.415 175.238 176.870 -0.361 0.000 1.236 203 L CA -0.219 54.386 54.840 -0.392 0.000 0.871 203 L CB -0.300 41.266 42.059 -0.820 0.000 1.121 203 L HN 0.394 nan 8.230 nan 0.000 0.501 204 P HA -0.133 nan 4.420 nan 0.000 0.220 204 P C 1.700 178.884 177.300 -0.194 0.000 1.148 204 P CA 0.975 63.961 63.100 -0.190 0.000 0.803 204 P CB 0.102 31.727 31.700 -0.126 0.000 0.782 205 M N -1.800 117.516 119.600 -0.473 0.000 2.175 205 M HA -0.187 4.295 4.480 0.003 0.000 0.264 205 M C 1.323 177.578 176.300 -0.076 0.000 1.063 205 M CA 1.925 56.984 55.300 -0.402 0.000 1.119 205 M CB -0.285 31.880 32.600 -0.726 0.000 1.377 205 M HN -0.101 nan 8.290 nan 0.000 0.415 206 Y N -0.171 120.072 120.300 -0.095 0.000 2.365 206 Y HA 0.037 4.588 4.550 0.003 0.000 0.293 206 Y C 2.341 178.239 175.900 -0.002 0.000 1.119 206 Y CA 0.819 58.893 58.100 -0.044 0.000 1.203 206 Y CB -0.761 37.665 38.460 -0.057 0.000 1.026 206 Y HN 0.238 nan 8.280 nan 0.000 0.549 207 R N -0.055 120.508 120.500 0.104 0.000 2.080 207 R HA 0.009 4.351 4.340 0.003 0.000 0.222 207 R C 1.645 178.045 176.300 0.167 0.000 1.107 207 R CA 0.916 57.089 56.100 0.121 0.000 0.980 207 R CB 0.061 30.355 30.300 -0.010 0.000 0.879 207 R HN 0.079 nan 8.270 nan 0.000 0.439 208 K N -0.288 120.180 120.400 0.113 0.000 2.354 208 K HA 0.230 4.551 4.320 0.003 0.000 0.194 208 K C 0.870 177.582 176.600 0.188 0.000 1.045 208 K CA 0.746 57.108 56.287 0.125 0.000 1.026 208 K CB 0.938 33.481 32.500 0.071 0.000 0.866 208 K HN 0.311 nan 8.250 nan 0.000 0.530 209 G N 1.126 110.009 108.800 0.137 0.000 2.760 209 G HA2 -0.224 3.738 3.960 0.003 0.000 0.246 209 G HA3 -0.224 3.738 3.960 0.003 0.000 0.246 209 G C -0.687 174.230 174.900 0.029 0.000 1.359 209 G CA -0.448 44.662 45.100 0.016 0.000 0.861 209 G HN 0.071 nan 8.290 nan 0.000 0.541 210 T N -0.198 114.207 114.554 -0.248 0.000 2.859 210 T HA 0.655 5.007 4.350 0.003 0.000 0.281 210 T C 0.075 174.616 174.700 -0.265 0.000 1.005 210 T CA -0.321 61.622 62.100 -0.261 0.000 1.025 210 T CB 1.981 70.754 68.868 -0.158 0.000 0.977 210 T HN 1.091 nan 8.240 nan 0.000 0.458 211 V N 3.444 123.221 119.914 -0.227 0.000 2.680 211 V HA 0.571 4.693 4.120 0.003 0.000 0.309 211 V C -0.633 175.364 176.094 -0.162 0.000 1.052 211 V CA -0.910 61.304 62.300 -0.143 0.000 0.908 211 V CB 1.827 33.495 31.823 -0.259 0.000 1.001 211 V HN 0.713 nan 8.190 nan 0.000 0.431 212 L N 5.658 126.813 121.223 -0.113 0.000 2.381 212 L HA 0.736 5.077 4.340 0.003 0.000 0.274 212 L C -0.978 175.804 176.870 -0.145 0.000 0.988 212 L CA -0.518 54.237 54.840 -0.143 0.000 0.824 212 L CB 1.802 43.783 42.059 -0.129 0.000 1.263 212 L HN 0.696 nan 8.230 nan 0.000 0.410 213 I N -1.646 118.816 120.570 -0.180 0.000 2.969 213 I HA 0.568 4.740 4.170 0.003 0.000 0.307 213 I C -1.375 174.635 176.117 -0.178 0.000 1.149 213 I CA -1.032 60.191 61.300 -0.128 0.000 1.008 213 I CB 1.290 39.219 38.000 -0.118 0.000 1.232 213 I HN 0.325 nan 8.210 nan 0.000 0.435 214 W N 2.919 124.201 121.300 -0.030 0.000 2.287 214 W HA 0.674 5.336 4.660 0.003 0.000 0.313 214 W C 0.007 176.517 176.519 -0.015 0.000 1.267 214 W CA 0.267 57.603 57.345 -0.015 0.000 1.201 214 W CB 0.739 30.198 29.460 -0.001 0.000 1.196 214 W HN 0.399 nan 8.180 nan 0.000 0.536 215 Q N 2.111 122.024 119.800 0.189 0.000 2.456 215 Q HA 0.231 4.572 4.340 0.003 0.000 0.283 215 Q C -0.501 175.574 176.000 0.124 0.000 1.084 215 Q CA -1.256 54.620 55.803 0.122 0.000 0.801 215 Q CB 2.288 31.058 28.738 0.053 0.000 1.434 215 Q HN 0.584 nan 8.270 nan 0.000 0.419 216 K N -0.489 119.966 120.400 0.091 0.000 2.401 216 K HA 0.436 4.758 4.320 0.003 0.000 0.278 216 K C 0.058 176.693 176.600 0.058 0.000 1.018 216 K CA -0.412 55.921 56.287 0.076 0.000 0.981 216 K CB 0.355 32.888 32.500 0.055 0.000 0.933 216 K HN 0.323 nan 8.250 nan 0.000 0.477 217 V N -0.724 119.225 119.914 0.058 0.000 2.841 217 V HA 0.275 4.397 4.120 0.003 0.000 0.310 217 V C -0.779 175.337 176.094 0.036 0.000 1.090 217 V CA -0.841 61.484 62.300 0.042 0.000 0.930 217 V CB 1.964 33.813 31.823 0.043 0.000 1.014 217 V HN 0.811 nan 8.190 nan 0.000 0.425 218 D N 1.140 121.555 120.400 0.026 0.000 2.369 218 D HA 0.302 4.944 4.640 0.003 0.000 0.231 218 D C 0.454 176.766 176.300 0.021 0.000 0.967 218 D CA 1.049 55.062 54.000 0.022 0.000 0.905 218 D CB 0.469 41.279 40.800 0.017 0.000 1.044 218 D HN 0.742 nan 8.370 nan 0.000 0.487 219 E N -0.672 119.538 120.200 0.017 0.000 2.416 219 E HA 0.374 4.726 4.350 0.003 0.000 0.280 219 E C -1.477 175.130 176.600 0.011 0.000 1.055 219 E CA -0.722 55.687 56.400 0.015 0.000 0.825 219 E CB 2.686 32.394 29.700 0.012 0.000 1.312 219 E HN -0.141 nan 8.360 nan 0.000 0.452 220 V N 2.115 122.035 119.914 0.010 0.000 2.540 220 V HA 0.498 4.620 4.120 0.003 0.000 0.302 220 V C -1.100 174.996 176.094 0.002 0.000 1.035 220 V CA -0.632 61.671 62.300 0.005 0.000 0.873 220 V CB 1.415 33.242 31.823 0.005 0.000 0.992 220 V HN 0.525 nan 8.190 nan 0.000 0.428 221 M N 6.017 125.615 119.600 -0.003 0.000 2.055 221 M HA 0.349 4.831 4.480 0.003 0.000 0.346 221 M C 0.029 176.323 176.300 -0.011 0.000 1.074 221 M CA -0.261 55.036 55.300 -0.006 0.000 1.009 221 M CB 0.718 33.313 32.600 -0.007 0.000 1.423 221 M HN 0.775 nan 8.290 nan 0.000 0.410 222 T N 0.526 115.075 114.554 -0.009 0.000 2.806 222 T HA 0.478 4.830 4.350 0.003 0.000 0.290 222 T C -0.067 174.621 174.700 -0.019 0.000 0.966 222 T CA -0.845 61.246 62.100 -0.015 0.000 1.060 222 T CB 1.992 70.855 68.868 -0.008 0.000 0.927 222 T HN 0.561 nan 8.240 nan 0.000 0.485 223 K N 2.099 122.482 120.400 -0.029 0.000 2.205 223 K HA 0.176 4.498 4.320 0.003 0.000 0.279 223 K C 0.089 176.668 176.600 -0.035 0.000 1.027 223 K CA -0.592 55.676 56.287 -0.032 0.000 0.932 223 K CB 0.629 33.106 32.500 -0.039 0.000 1.032 223 K HN 0.591 nan 8.250 nan 0.000 0.466 224 E N 3.524 123.707 120.200 -0.029 0.000 2.338 224 E HA 0.182 4.534 4.350 0.003 0.000 0.272 224 E C -0.052 176.525 176.600 -0.038 0.000 1.029 224 E CA 0.110 56.493 56.400 -0.029 0.000 0.872 224 E CB 0.897 30.584 29.700 -0.021 0.000 1.015 224 E HN 0.477 nan 8.360 nan 0.000 0.417 231 M N 3.628 123.220 119.600 -0.012 0.000 2.389 231 M HA 0.379 4.861 4.480 0.003 0.000 0.206 231 M C -0.968 175.325 176.300 -0.013 0.000 0.976 231 M CA -0.151 55.141 55.300 -0.013 0.000 0.648 231 M CB 1.327 33.920 32.600 -0.011 0.000 1.474 231 M HN 0.304 nan 8.290 nan 0.000 0.398 232 E N 0.129 120.319 120.200 -0.016 0.000 2.275 232 E HA 0.636 4.988 4.350 0.003 0.000 0.270 232 E C 0.049 176.637 176.600 -0.020 0.000 0.882 232 E CA -0.451 55.940 56.400 -0.016 0.000 0.758 232 E CB 2.480 32.171 29.700 -0.014 0.000 1.195 232 E HN 0.651 nan 8.360 nan 0.000 0.419 233 G N 3.019 111.808 108.800 -0.019 0.000 5.482 233 G HA2 0.127 4.089 3.960 0.003 0.000 0.208 233 G HA3 0.127 4.089 3.960 0.003 0.000 0.208 233 G C -0.430 174.458 174.900 -0.020 0.000 0.756 233 G CA -0.336 44.751 45.100 -0.023 0.000 0.682 233 G HN 0.163 nan 8.290 nan 0.000 0.405 234 K N 0.703 121.092 120.400 -0.017 0.000 2.207 234 K HA 0.511 4.833 4.320 0.003 0.000 0.255 234 K C -0.524 176.067 176.600 -0.014 0.000 0.941 234 K CA -0.870 55.408 56.287 -0.014 0.000 0.825 234 K CB 1.930 34.423 32.500 -0.011 0.000 1.119 234 K HN -0.078 nan 8.250 nan 0.000 0.430 235 K N 2.111 122.504 120.400 -0.013 0.000 2.298 235 K HA 0.242 4.563 4.320 0.003 0.000 0.280 235 K C 0.045 176.641 176.600 -0.007 0.000 1.032 235 K CA 0.352 56.632 56.287 -0.011 0.000 0.958 235 K CB 0.562 33.055 32.500 -0.012 0.000 0.978 235 K HN 0.392 nan 8.250 nan 0.000 0.472 236 M N 1.248 120.846 119.600 -0.005 0.000 2.613 236 M HA 0.479 4.961 4.480 0.003 0.000 0.301 236 M C -0.384 175.917 176.300 0.002 0.000 1.205 236 M CA -1.058 54.241 55.300 -0.000 0.000 0.950 236 M CB 1.940 34.542 32.600 0.003 0.000 1.585 236 M HN 0.650 nan 8.290 nan 0.000 0.490 237 A N 1.924 124.746 122.820 0.005 0.000 2.280 237 A HA 0.622 4.944 4.320 0.003 0.000 0.320 237 A C -0.902 176.689 177.584 0.011 0.000 1.366 237 A CA -0.553 51.488 52.037 0.007 0.000 0.938 237 A CB 0.014 19.018 19.000 0.007 0.000 1.157 237 A HN 0.556 nan 8.150 nan 0.000 0.536 238 V N 2.852 122.774 119.914 0.012 0.000 2.495 238 V HA 0.475 4.597 4.120 0.003 0.000 0.298 238 V C 0.644 176.749 176.094 0.019 0.000 1.031 238 V CA -0.431 61.880 62.300 0.017 0.000 0.871 238 V CB 1.870 33.705 31.823 0.020 0.000 0.988 238 V HN 0.968 nan 8.190 nan 0.000 0.432 239 T N 3.200 117.768 114.554 0.022 0.000 2.919 239 T HA 0.615 4.966 4.350 0.003 0.000 0.302 239 T C -0.101 174.616 174.700 0.030 0.000 1.031 239 T CA -0.604 61.510 62.100 0.024 0.000 1.127 239 T CB 0.919 69.802 68.868 0.024 0.000 0.952 239 T HN 0.923 nan 8.240 nan 0.000 0.540 240 R N 0.629 121.148 120.500 0.032 0.000 2.947 240 R HA 0.631 4.973 4.340 0.003 0.000 0.253 240 R C -0.934 175.394 176.300 0.048 0.000 1.208 240 R CA -1.054 55.070 56.100 0.040 0.000 1.012 240 R CB 0.441 30.763 30.300 0.035 0.000 1.267 240 R HN 0.534 nan 8.270 nan 0.000 0.473 241 T N 1.543 116.136 114.554 0.064 0.000 2.904 241 T HA 0.116 4.468 4.350 0.003 0.000 0.290 241 T C 1.177 175.923 174.700 0.077 0.000 1.018 241 T CA -0.783 61.363 62.100 0.077 0.000 1.075 241 T CB 0.960 69.898 68.868 0.117 0.000 0.986 241 T HN 0.607 nan 8.240 nan 0.000 0.523 242 R N 0.803 121.343 120.500 0.067 0.000 2.241 242 R HA -0.054 4.288 4.340 0.003 0.000 0.224 242 R C 0.481 176.835 176.300 0.090 0.000 1.101 242 R CA 0.613 56.749 56.100 0.061 0.000 0.995 242 R CB -1.247 29.078 30.300 0.042 0.000 0.870 242 R HN 0.725 nan 8.270 nan 0.000 0.463 243 T N -2.194 112.446 114.554 0.143 0.000 2.952 243 T HA 0.687 5.039 4.350 0.003 0.000 0.305 243 T C -0.848 174.068 174.700 0.361 0.000 1.064 243 T CA -0.984 61.257 62.100 0.235 0.000 1.008 243 T CB 2.886 71.912 68.868 0.263 0.000 1.078 243 T HN 0.058 nan 8.240 nan 0.000 0.459 244 K N 1.869 122.415 120.400 0.244 0.000 2.532 244 K HA 0.536 4.858 4.320 0.003 0.000 0.265 244 K C -3.066 173.384 176.600 -0.251 0.000 0.948 244 K CA -2.388 53.907 56.287 0.014 0.000 0.842 244 K CB 2.764 35.255 32.500 -0.015 0.000 1.392 244 K HN 0.417 nan 8.250 nan 0.000 0.436 245 P HA 0.023 nan 4.420 nan 0.000 0.270 245 P C -0.401 176.698 177.300 -0.336 0.000 1.242 245 P CA -0.273 62.425 63.100 -0.670 0.000 0.768 245 P CB 0.480 31.659 31.700 -0.869 0.000 0.820 246 V N 2.221 121.992 119.914 -0.238 0.000 2.435 246 V HA 0.563 4.685 4.120 0.003 0.000 0.290 246 V C -2.689 173.308 176.094 -0.161 0.000 1.030 246 V CA -3.271 58.935 62.300 -0.157 0.000 0.881 246 V CB 1.258 33.022 31.823 -0.098 0.000 0.983 246 V HN 0.230 nan 8.190 nan 0.000 0.445 247 P HA 0.462 nan 4.420 nan 0.000 0.268 247 P C -0.910 176.229 177.300 -0.269 0.000 1.205 247 P CA 0.128 63.093 63.100 -0.224 0.000 0.771 247 P CB 0.470 32.069 31.700 -0.168 0.000 0.858 248 L N 3.466 124.448 121.223 -0.401 0.000 2.516 248 L HA 0.286 4.628 4.340 0.003 0.000 0.267 248 L C -0.440 176.171 176.870 -0.432 0.000 0.957 248 L CA -0.531 54.131 54.840 -0.296 0.000 0.860 248 L CB 1.778 43.774 42.059 -0.104 0.000 1.265 248 L HN 0.485 nan 8.230 nan 0.000 0.403 249 H N 1.596 120.633 119.070 -0.054 0.000 2.508 249 H HA 0.342 4.900 4.556 0.003 0.000 0.224 249 H C -0.049 175.244 175.328 -0.059 0.000 1.723 249 H CA -0.589 55.421 56.048 -0.064 0.000 1.251 249 H CB 0.171 29.883 29.762 -0.083 0.000 1.627 249 H HN 0.600 nan 8.280 nan 0.000 0.543 250 C N -1.454 117.828 119.300 -0.030 0.000 2.710 250 C HA 0.591 5.053 4.460 0.003 0.000 0.367 250 C C 0.295 175.211 174.990 -0.124 0.000 1.315 250 C CA -1.238 57.757 59.018 -0.038 0.000 1.764 250 C CB 1.522 29.271 27.740 0.014 0.000 2.182 250 C HN 0.536 nan 8.230 nan 0.000 0.491 251 D N -0.075 120.270 120.400 -0.091 0.000 2.351 251 D HA 0.453 5.095 4.640 0.003 0.000 0.251 251 D C 0.752 176.915 176.300 -0.229 0.000 1.137 251 D CA -0.359 53.564 54.000 -0.128 0.000 0.879 251 D CB 0.447 41.213 40.800 -0.057 0.000 1.181 251 D HN 0.633 nan 8.370 nan 0.000 0.448 252 I N 0.928 121.298 120.570 -0.334 0.000 4.154 252 I HA 0.220 4.392 4.170 0.003 0.000 0.334 252 I C 0.964 177.041 176.117 -0.066 0.000 1.371 252 I CA -0.355 60.680 61.300 -0.442 0.000 1.110 252 I CB 0.125 37.657 38.000 -0.779 0.000 1.085 252 I HN 0.322 nan 8.210 nan 0.000 0.398 253 I N 2.241 122.777 120.570 -0.056 0.000 2.333 253 I HA 0.095 4.267 4.170 0.003 0.000 0.246 253 I C 1.874 178.053 176.117 0.103 0.000 1.106 253 I CA 0.718 62.031 61.300 0.022 0.000 1.411 253 I CB -0.542 37.436 38.000 -0.037 0.000 1.082 253 I HN 0.331 nan 8.210 nan 0.000 0.420 254 G N 0.415 109.262 108.800 0.079 0.000 2.606 254 G HA2 0.027 3.989 3.960 0.003 0.000 0.252 254 G HA3 0.027 3.989 3.960 0.003 0.000 0.252 254 G C -0.166 174.865 174.900 0.217 0.000 1.206 254 G CA -0.221 44.944 45.100 0.108 0.000 0.861 254 G HN 0.148 nan 8.290 nan 0.000 0.561 255 D N 0.337 120.855 120.400 0.197 0.000 2.347 255 D HA 0.064 4.706 4.640 0.003 0.000 0.215 255 D C 2.454 178.874 176.300 0.199 0.000 0.976 255 D CA 0.897 55.059 54.000 0.271 0.000 0.884 255 D CB 0.082 40.977 40.800 0.159 0.000 0.915 255 D HN 0.390 nan 8.370 nan 0.000 0.526 256 A N 0.395 123.287 122.820 0.120 0.000 1.917 256 A HA -0.228 4.094 4.320 0.003 0.000 0.219 256 A C 1.981 179.576 177.584 0.019 0.000 1.182 256 A CA 1.088 53.159 52.037 0.056 0.000 0.633 256 A CB -0.980 18.047 19.000 0.044 0.000 0.819 256 A HN 0.320 nan 8.150 nan 0.000 0.448 257 F N -1.031 118.838 119.950 -0.135 0.000 2.146 257 F HA -0.117 4.412 4.527 0.003 0.000 0.298 257 F C 1.855 177.485 175.800 -0.284 0.000 1.096 257 F CA 1.564 59.401 58.000 -0.271 0.000 1.275 257 F CB -0.371 38.318 39.000 -0.518 0.000 1.008 257 F HN 0.392 nan 8.300 nan 0.000 0.480 258 W N 0.538 121.877 121.300 0.065 0.000 2.519 258 W HA -0.017 4.644 4.660 0.003 0.000 0.266 258 W C 2.160 178.627 176.519 -0.087 0.000 1.253 258 W CA 0.215 57.552 57.345 -0.014 0.000 1.274 258 W CB -0.290 29.203 29.460 0.055 0.000 1.114 258 W HN -0.248 nan 8.180 nan 0.000 0.596 259 K N 0.526 120.966 120.400 0.067 0.000 2.116 259 K HA -0.120 4.202 4.320 0.003 0.000 0.203 259 K C 1.729 178.247 176.600 -0.136 0.000 1.052 259 K CA 1.319 57.604 56.287 -0.003 0.000 0.952 259 K CB -0.431 32.069 32.500 0.000 0.000 0.729 259 K HN 0.133 nan 8.250 nan 0.000 0.446 260 E N 0.571 120.595 120.200 -0.293 0.000 2.110 260 E HA -0.136 4.216 4.350 0.003 0.000 0.193 260 E C -0.007 176.126 176.600 -0.778 0.000 0.988 260 E CA 1.196 57.263 56.400 -0.555 0.000 0.804 260 E CB 0.166 29.442 29.700 -0.708 0.000 0.745 260 E HN 0.275 nan 8.360 nan 0.000 0.458 261 H N -0.560 118.302 119.070 -0.346 0.000 2.423 261 H HA 0.183 4.741 4.556 0.003 0.000 0.237 261 H C -2.006 173.267 175.328 -0.091 0.000 1.391 261 H CA -1.536 54.344 56.048 -0.279 0.000 1.453 261 H CB 1.268 30.717 29.762 -0.522 0.000 1.484 261 H HN 0.244 nan 8.280 nan 0.000 0.505 262 P HA -0.072 nan 4.420 nan 0.000 0.241 262 P C 1.202 178.581 177.300 0.132 0.000 1.191 262 P CA 0.552 63.720 63.100 0.112 0.000 0.771 262 P CB 0.533 32.270 31.700 0.062 0.000 0.929 263 E N 0.811 121.084 120.200 0.121 0.000 2.347 263 E HA -0.080 4.272 4.350 0.003 0.000 0.196 263 E C 1.822 178.525 176.600 0.170 0.000 1.008 263 E CA 0.511 56.986 56.400 0.124 0.000 0.852 263 E CB -1.057 28.703 29.700 0.099 0.000 0.783 263 E HN 0.325 nan 8.360 nan 0.000 0.505 264 I N 0.591 121.289 120.570 0.213 0.000 2.252 264 I HA -0.205 3.967 4.170 0.003 0.000 0.245 264 I C 2.425 178.726 176.117 0.306 0.000 1.102 264 I CA 1.005 62.465 61.300 0.265 0.000 1.385 264 I CB -0.188 38.004 38.000 0.320 0.000 1.064 264 I HN 0.036 nan 8.210 nan 0.000 0.414 265 L N -0.323 121.059 121.223 0.266 0.000 2.354 265 L HA 0.044 4.386 4.340 0.003 0.000 0.212 265 L C 0.584 177.635 176.870 0.302 0.000 1.091 265 L CA 0.503 55.510 54.840 0.278 0.000 0.828 265 L CB -0.101 42.005 42.059 0.078 0.000 0.973 265 L HN 0.142 nan 8.230 nan 0.000 0.461 266 D N 0.617 121.137 120.400 0.200 0.000 2.706 266 D HA 0.067 4.709 4.640 0.003 0.000 0.236 266 D C 0.508 176.877 176.300 0.114 0.000 1.231 266 D CA 0.196 54.280 54.000 0.139 0.000 0.828 266 D CB 0.490 41.349 40.800 0.098 0.000 1.015 266 D HN 0.209 nan 8.370 nan 0.000 0.484 267 E N 0.000 120.283 120.200 0.138 0.000 2.725 267 E HA 0.000 4.352 4.350 0.003 0.000 0.291 267 E CA 0.000 56.451 56.400 0.085 0.000 0.976 267 E CB 0.000 29.765 29.700 0.108 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440