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 1gy0_1_A DATA FIRST_RESID 4 DATA SEQUENCE PLMLDTAPNA FDDQYEGcVN KMEEKAPLLL QEDFNMNAKL KVAWEEAKKR DATA SEQUENCE WNNIKPSRSY PKGFNDFHGT ALVAYTGSIA VDFNRAVREF KENPGQFHYK DATA SEQUENCE AFHYYLTRAL QLLSNGDcHS VYRGTKTRFH YTGAGSVRFG QFTSSSLSKK DATA SEQUENCE VAQSQEFFSD HGTLFIIKTc LGVYIKEFSF RPDQEEVLIP GYEVYQKVRT DATA SEQUENCE QGYNEIFLDS PKRKKSNYNc LYS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.105 177.300 -0.325 0.000 1.155 4 P CA 0.000 62.894 63.100 -0.344 0.000 0.800 4 P CB 0.000 31.297 31.700 -0.671 0.000 0.726 5 L N 0.395 121.326 121.223 -0.487 0.000 2.330 5 L HA 0.572 4.916 4.340 0.006 0.000 0.271 5 L C 0.243 177.001 176.870 -0.188 0.000 1.013 5 L CA -1.162 53.431 54.840 -0.411 0.000 0.816 5 L CB 1.390 42.993 42.059 -0.759 0.000 1.287 5 L HN 0.267 nan 8.230 nan 0.000 0.435 6 M N 3.234 122.849 119.600 0.025 0.000 2.249 6 M HA 0.352 4.835 4.480 0.006 0.000 0.351 6 M C -0.521 175.978 176.300 0.332 0.000 1.180 6 M CA -0.236 55.169 55.300 0.175 0.000 1.127 6 M CB 1.260 33.940 32.600 0.133 0.000 1.546 6 M HN 0.392 nan 8.290 nan 0.000 0.461 7 L N 4.560 126.022 121.223 0.398 0.000 2.298 7 L HA 0.405 4.749 4.340 0.006 0.000 0.284 7 L C -0.955 176.122 176.870 0.345 0.000 1.013 7 L CA -0.006 55.095 54.840 0.435 0.000 0.824 7 L CB 1.016 43.389 42.059 0.522 0.000 1.221 7 L HN 0.840 nan 8.230 nan 0.000 0.418 8 D N 0.625 121.169 120.400 0.240 0.000 3.455 8 D HA 0.122 4.765 4.640 0.006 0.000 0.320 8 D C 0.540 176.915 176.300 0.126 0.000 1.401 8 D CA 0.142 54.257 54.000 0.191 0.000 0.982 8 D CB 0.708 41.586 40.800 0.129 0.000 1.397 8 D HN 0.291 nan 8.370 nan 0.000 0.607 9 T N -2.778 111.832 114.554 0.094 0.000 3.194 9 T HA 0.414 4.768 4.350 0.006 0.000 0.251 9 T C 1.096 175.828 174.700 0.053 0.000 1.132 9 T CA 0.438 62.572 62.100 0.057 0.000 1.028 9 T CB -1.073 67.818 68.868 0.038 0.000 0.976 9 T HN 1.453 nan 8.240 nan 0.000 0.535 10 A N 2.569 125.438 122.820 0.080 0.000 2.519 10 A HA -0.083 4.241 4.320 0.006 0.000 0.297 10 A C -0.284 177.351 177.584 0.084 0.000 1.472 10 A CA 0.501 52.594 52.037 0.095 0.000 0.739 10 A CB -1.867 17.189 19.000 0.093 0.000 1.096 10 A HN 0.557 nan 8.150 nan 0.000 0.414 11 P HA -0.144 nan 4.420 nan 0.000 0.220 11 P C 0.796 178.154 177.300 0.097 0.000 1.148 11 P CA 1.460 64.596 63.100 0.059 0.000 0.803 11 P CB -0.029 31.698 31.700 0.044 0.000 0.782 12 N N -0.484 118.297 118.700 0.135 0.000 2.236 12 N HA 0.157 4.901 4.740 0.006 0.000 0.196 12 N C 0.629 176.306 175.510 0.279 0.000 1.114 12 N CA -0.027 53.144 53.050 0.200 0.000 0.859 12 N CB 0.397 38.975 38.487 0.153 0.000 0.982 12 N HN 0.109 nan 8.380 nan 0.000 0.493 13 A N 0.921 123.875 122.820 0.222 0.000 2.388 13 A HA 0.280 4.604 4.320 0.006 0.000 0.257 13 A C -0.343 177.339 177.584 0.164 0.000 1.095 13 A CA -0.404 51.747 52.037 0.191 0.000 0.791 13 A CB 0.089 19.165 19.000 0.127 0.000 1.029 13 A HN 0.171 nan 8.150 nan 0.000 0.489 14 F N 2.838 122.635 119.950 -0.256 0.000 2.506 14 F HA 0.291 4.821 4.527 0.006 0.000 0.371 14 F C 0.319 175.922 175.800 -0.329 0.000 1.078 14 F CA -0.463 57.059 58.000 -0.797 0.000 1.195 14 F CB 0.789 38.839 39.000 -1.584 0.000 1.099 14 F HN 0.617 nan 8.300 nan 0.000 0.548 15 D N 2.388 122.417 120.400 -0.619 0.000 2.620 15 D HA 0.053 4.696 4.640 0.006 0.000 0.260 15 D C -0.219 175.799 176.300 -0.470 0.000 1.367 15 D CA -0.386 53.418 54.000 -0.327 0.000 0.805 15 D CB -0.821 39.924 40.800 -0.091 0.000 1.096 15 D HN 0.285 nan 8.370 nan 0.000 0.488 16 D N 1.277 121.071 120.400 -1.010 0.000 2.583 16 D HA -0.075 4.569 4.640 0.006 0.000 0.232 16 D C 0.611 176.498 176.300 -0.688 0.000 1.128 16 D CA 0.690 54.105 54.000 -0.975 0.000 0.859 16 D CB 1.019 40.944 40.800 -1.458 0.000 1.169 16 D HN 0.258 nan 8.370 nan 0.000 0.481 17 Q N 2.150 121.543 119.800 -0.679 0.000 2.281 17 Q HA 0.008 4.352 4.340 0.006 0.000 0.215 17 Q C -0.287 175.639 176.000 -0.123 0.000 0.867 17 Q CA -0.296 55.210 55.803 -0.494 0.000 0.940 17 Q CB 0.526 28.840 28.738 -0.707 0.000 1.111 17 Q HN 0.582 nan 8.270 nan 0.000 0.513 18 Y N 0.947 121.215 120.300 -0.053 0.000 3.234 18 Y HA -0.252 4.301 4.550 0.006 0.000 0.207 18 Y C -0.569 175.332 175.900 0.001 0.000 1.316 18 Y CA 0.284 58.404 58.100 0.034 0.000 1.309 18 Y CB -2.460 36.121 38.460 0.201 0.000 1.408 18 Y HN 0.149 nan 8.280 nan 0.000 0.544 19 E N 0.674 120.876 120.200 0.003 0.000 2.217 19 E HA 0.368 4.721 4.350 0.006 0.000 0.279 19 E C 1.318 177.928 176.600 0.016 0.000 1.068 19 E CA 0.492 56.891 56.400 -0.002 0.000 0.882 19 E CB 0.909 30.573 29.700 -0.060 0.000 1.039 19 E HN 0.619 nan 8.360 nan 0.000 0.418 20 G N 2.727 111.548 108.800 0.036 0.000 2.176 20 G HA2 -0.333 3.630 3.960 0.006 0.000 0.253 20 G HA3 -0.333 3.630 3.960 0.006 0.000 0.253 20 G C 0.715 175.639 174.900 0.039 0.000 0.979 20 G CA 0.203 45.320 45.100 0.028 0.000 0.641 20 G HN 0.728 nan 8.290 nan 0.000 0.530 21 c N -1.271 117.371 118.600 0.071 0.000 3.226 21 c HA 0.735 5.308 4.570 0.006 0.000 0.258 21 c C 2.030 176.143 174.090 0.039 0.000 1.688 21 c CA 0.265 56.626 56.329 0.053 0.000 1.774 21 c CB -0.663 41.885 42.510 0.062 0.000 3.167 21 c HN 0.238 nan 8.230 nan 0.000 0.509 22 V N 2.842 122.808 119.914 0.087 0.000 2.255 22 V HA -0.218 3.905 4.120 0.006 0.000 0.247 22 V C 2.533 178.646 176.094 0.030 0.000 1.051 22 V CA 2.662 65.028 62.300 0.110 0.000 1.018 22 V CB -0.436 31.479 31.823 0.155 0.000 0.641 22 V HN 0.633 nan 8.190 nan 0.000 0.445 23 N N 0.167 118.885 118.700 0.030 0.000 2.120 23 N HA -0.187 4.557 4.740 0.006 0.000 0.188 23 N C 1.862 177.350 175.510 -0.035 0.000 1.024 23 N CA 1.424 54.482 53.050 0.014 0.000 0.852 23 N CB -0.367 38.134 38.487 0.023 0.000 1.003 23 N HN 0.349 nan 8.380 nan 0.000 0.424 24 K N 0.869 121.237 120.400 -0.053 0.000 2.057 24 K HA 0.070 4.394 4.320 0.006 0.000 0.206 24 K C 1.833 178.331 176.600 -0.170 0.000 1.050 24 K CA 0.875 57.114 56.287 -0.080 0.000 0.935 24 K CB -0.224 32.243 32.500 -0.055 0.000 0.715 24 K HN -0.017 nan 8.250 nan 0.000 0.439 25 M N 1.055 120.480 119.600 -0.292 0.000 2.117 25 M HA -0.079 4.405 4.480 0.006 0.000 0.262 25 M C 1.618 177.585 176.300 -0.555 0.000 1.065 25 M CA 1.507 56.439 55.300 -0.612 0.000 1.114 25 M CB -0.860 30.953 32.600 -1.311 0.000 1.361 25 M HN 0.149 nan 8.290 nan 0.000 0.408 26 E N -0.059 119.962 120.200 -0.298 0.000 2.265 26 E HA -0.207 4.146 4.350 0.006 0.000 0.196 26 E C 1.822 178.357 176.600 -0.110 0.000 0.996 26 E CA 0.931 57.278 56.400 -0.089 0.000 0.832 26 E CB -0.217 29.529 29.700 0.076 0.000 0.756 26 E HN 0.641 nan 8.360 nan 0.000 0.491 27 E N 0.690 120.817 120.200 -0.122 0.000 2.140 27 E HA -0.097 4.257 4.350 0.006 0.000 0.191 27 E C 1.984 178.510 176.600 -0.123 0.000 0.973 27 E CA 0.642 56.989 56.400 -0.087 0.000 0.829 27 E CB 0.207 29.873 29.700 -0.057 0.000 0.781 27 E HN 0.011 nan 8.360 nan 0.000 0.466 28 K N -0.092 120.203 120.400 -0.175 0.000 2.284 28 K HA 0.148 4.472 4.320 0.006 0.000 0.198 28 K C 1.846 178.302 176.600 -0.241 0.000 1.048 28 K CA 0.804 56.986 56.287 -0.175 0.000 0.987 28 K CB 0.102 32.513 32.500 -0.148 0.000 0.800 28 K HN 0.091 nan 8.250 nan 0.000 0.486 29 A N 1.825 124.428 122.820 -0.362 0.000 2.024 29 A HA -0.039 4.285 4.320 0.006 0.000 0.220 29 A C -0.719 176.648 177.584 -0.362 0.000 1.164 29 A CA 1.004 52.767 52.037 -0.457 0.000 0.643 29 A CB -1.247 17.248 19.000 -0.840 0.000 0.806 29 A HN 0.340 nan 8.150 nan 0.000 0.451 30 P HA -0.134 nan 4.420 nan 0.000 0.217 30 P C 1.503 178.690 177.300 -0.189 0.000 1.150 30 P CA 1.104 64.046 63.100 -0.263 0.000 0.832 30 P CB -0.185 31.436 31.700 -0.133 0.000 0.787 31 L N -3.016 118.108 121.223 -0.165 0.000 2.109 31 L HA -0.038 4.305 4.340 0.006 0.000 0.207 31 L C 2.365 179.125 176.870 -0.184 0.000 1.086 31 L CA 1.216 55.970 54.840 -0.143 0.000 0.760 31 L CB -1.644 40.354 42.059 -0.101 0.000 0.910 31 L HN -0.115 nan 8.230 nan 0.000 0.437 32 L N 0.138 121.239 121.223 -0.203 0.000 2.079 32 L HA -0.225 4.118 4.340 0.006 0.000 0.210 32 L C 2.711 179.414 176.870 -0.279 0.000 1.081 32 L CA 1.047 55.758 54.840 -0.214 0.000 0.752 32 L CB -0.399 41.531 42.059 -0.215 0.000 0.896 32 L HN 0.280 nan 8.230 nan 0.000 0.433 33 L N -0.102 120.904 121.223 -0.361 0.000 2.046 33 L HA -0.259 4.084 4.340 0.006 0.000 0.208 33 L C 2.621 178.990 176.870 -0.835 0.000 1.077 33 L CA 1.795 56.266 54.840 -0.615 0.000 0.747 33 L CB -0.585 41.066 42.059 -0.680 0.000 0.896 33 L HN 0.312 nan 8.230 nan 0.000 0.432 34 Q N -0.716 118.758 119.800 -0.543 0.000 2.124 34 Q HA -0.254 4.089 4.340 0.006 0.000 0.202 34 Q C 1.996 177.870 176.000 -0.209 0.000 0.977 34 Q CA 2.000 57.583 55.803 -0.368 0.000 0.850 34 Q CB -0.136 28.487 28.738 -0.192 0.000 0.901 34 Q HN 0.657 nan 8.270 nan 0.000 0.429 35 E N 0.249 120.331 120.200 -0.196 0.000 2.072 35 E HA -0.173 4.180 4.350 0.006 0.000 0.191 35 E C 1.762 178.295 176.600 -0.111 0.000 0.985 35 E CA 1.189 57.514 56.400 -0.125 0.000 0.801 35 E CB 0.085 29.716 29.700 -0.115 0.000 0.750 35 E HN 0.436 nan 8.360 nan 0.000 0.452 36 D N 0.153 120.460 120.400 -0.155 0.000 2.104 36 D HA -0.160 4.483 4.640 0.006 0.000 0.194 36 D C 1.726 178.031 176.300 0.008 0.000 0.994 36 D CA 0.928 54.863 54.000 -0.108 0.000 0.830 36 D CB -0.199 40.510 40.800 -0.152 0.000 0.959 36 D HN 0.106 nan 8.370 nan 0.000 0.452 37 F N 1.512 121.332 119.950 -0.217 0.000 2.134 37 F HA -0.092 4.439 4.527 0.006 0.000 0.299 37 F C 2.145 177.840 175.800 -0.176 0.000 1.097 37 F CA 0.607 58.491 58.000 -0.194 0.000 1.264 37 F CB -1.112 37.787 39.000 -0.167 0.000 1.001 37 F HN -0.020 nan 8.300 nan 0.000 0.479 38 N N -0.270 118.455 118.700 0.041 0.000 2.443 38 N HA -0.137 4.607 4.740 0.006 0.000 0.184 38 N C 1.331 176.765 175.510 -0.127 0.000 1.037 38 N CA 1.006 54.031 53.050 -0.041 0.000 0.896 38 N CB -0.229 38.230 38.487 -0.048 0.000 0.959 38 N HN 0.317 nan 8.380 nan 0.000 0.442 39 M N -0.970 118.499 119.600 -0.218 0.000 2.603 39 M HA 0.174 4.657 4.480 0.006 0.000 0.380 39 M C -0.352 175.692 176.300 -0.427 0.000 1.158 39 M CA -0.118 54.939 55.300 -0.405 0.000 0.921 39 M CB 0.601 32.767 32.600 -0.724 0.000 1.417 39 M HN -0.168 nan 8.290 nan 0.000 0.523 40 N N 0.639 119.186 118.700 -0.255 0.000 2.751 40 N HA 0.368 5.111 4.740 0.006 0.000 0.238 40 N C 0.156 175.552 175.510 -0.190 0.000 1.351 40 N CA 0.114 53.027 53.050 -0.228 0.000 0.751 40 N CB 0.978 39.285 38.487 -0.299 0.000 1.342 40 N HN 0.189 nan 8.380 nan 0.000 0.540 41 A N 2.368 125.096 122.820 -0.154 0.000 1.940 41 A HA -0.140 4.183 4.320 0.006 0.000 0.219 41 A C 1.960 179.455 177.584 -0.149 0.000 1.176 41 A CA 1.338 53.288 52.037 -0.146 0.000 0.631 41 A CB -0.114 18.825 19.000 -0.102 0.000 0.814 41 A HN 0.596 nan 8.150 nan 0.000 0.446 42 K N -0.977 119.355 120.400 -0.112 0.000 2.057 42 K HA -0.106 4.217 4.320 0.006 0.000 0.207 42 K C 1.954 178.486 176.600 -0.113 0.000 1.049 42 K CA 1.376 57.613 56.287 -0.084 0.000 0.931 42 K CB -0.369 32.114 32.500 -0.029 0.000 0.714 42 K HN 0.432 nan 8.250 nan 0.000 0.440 43 L N 1.978 123.108 121.223 -0.155 0.000 2.027 43 L HA -0.163 4.181 4.340 0.006 0.000 0.206 43 L C 2.246 178.928 176.870 -0.314 0.000 1.074 43 L CA 1.835 56.570 54.840 -0.175 0.000 0.745 43 L CB -0.431 41.495 42.059 -0.222 0.000 0.898 43 L HN 0.009 nan 8.230 nan 0.000 0.433 44 K N -0.885 119.161 120.400 -0.590 0.000 2.032 44 K HA -0.168 4.156 4.320 0.006 0.000 0.209 44 K C 1.887 178.226 176.600 -0.435 0.000 1.048 44 K CA 2.106 57.776 56.287 -1.029 0.000 0.927 44 K CB -0.218 31.789 32.500 -0.821 0.000 0.712 44 K HN 0.308 nan 8.250 nan 0.000 0.441 45 V N 1.167 120.938 119.914 -0.239 0.000 2.295 45 V HA -0.245 3.879 4.120 0.006 0.000 0.246 45 V C 2.447 178.512 176.094 -0.048 0.000 1.049 45 V CA 2.019 64.251 62.300 -0.113 0.000 1.024 45 V CB -0.686 31.084 31.823 -0.087 0.000 0.648 45 V HN 0.540 nan 8.190 nan 0.000 0.447 46 A N -0.634 122.162 122.820 -0.040 0.000 1.933 46 A HA -0.263 4.060 4.320 0.006 0.000 0.218 46 A C 2.144 179.791 177.584 0.105 0.000 1.175 46 A CA 1.814 53.862 52.037 0.018 0.000 0.628 46 A CB -0.746 18.256 19.000 0.004 0.000 0.814 46 A HN 0.765 nan 8.150 nan 0.000 0.444 47 W N 1.005 122.260 121.300 -0.074 0.000 2.379 47 W HA -0.137 4.526 4.660 0.006 0.000 0.307 47 W C 1.761 178.308 176.519 0.046 0.000 1.200 47 W CA 1.854 59.225 57.345 0.042 0.000 1.297 47 W CB -0.367 29.155 29.460 0.104 0.000 1.140 47 W HN 0.562 nan 8.180 nan 0.000 0.507 48 E N 0.198 120.531 120.200 0.222 0.000 2.118 48 E HA -0.250 4.104 4.350 0.006 0.000 0.195 48 E C 1.885 178.522 176.600 0.063 0.000 0.992 48 E CA 1.800 58.289 56.400 0.149 0.000 0.804 48 E CB -0.288 29.464 29.700 0.085 0.000 0.741 48 E HN 0.448 nan 8.360 nan 0.000 0.458 49 E N 0.454 120.687 120.200 0.054 0.000 2.107 49 E HA -0.097 4.256 4.350 0.006 0.000 0.191 49 E C 2.092 178.744 176.600 0.087 0.000 0.982 49 E CA 0.712 57.153 56.400 0.067 0.000 0.809 49 E CB -0.060 29.682 29.700 0.070 0.000 0.756 49 E HN 0.208 nan 8.360 nan 0.000 0.459 50 A N 1.701 124.556 122.820 0.058 0.000 1.933 50 A HA -0.221 4.102 4.320 0.006 0.000 0.218 50 A C 2.080 179.616 177.584 -0.081 0.000 1.175 50 A CA 1.620 53.670 52.037 0.020 0.000 0.628 50 A CB -0.276 18.678 19.000 -0.078 0.000 0.814 50 A HN -0.019 nan 8.150 nan 0.000 0.444 51 K N 0.447 120.750 120.400 -0.163 0.000 2.057 51 K HA -0.095 4.229 4.320 0.006 0.000 0.207 51 K C 1.841 178.459 176.600 0.029 0.000 1.049 51 K CA 1.911 58.142 56.287 -0.092 0.000 0.931 51 K CB -0.283 32.173 32.500 -0.074 0.000 0.714 51 K HN 0.505 nan 8.250 nan 0.000 0.440 52 K N -0.300 120.113 120.400 0.022 0.000 2.057 52 K HA -0.168 4.156 4.320 0.006 0.000 0.207 52 K C 2.224 178.826 176.600 0.004 0.000 1.049 52 K CA 1.547 57.844 56.287 0.017 0.000 0.931 52 K CB -0.184 32.332 32.500 0.026 0.000 0.714 52 K HN -0.001 nan 8.250 nan 0.000 0.440 53 R N 1.035 121.547 120.500 0.020 0.000 2.092 53 R HA -0.134 4.210 4.340 0.006 0.000 0.231 53 R C 1.875 178.164 176.300 -0.019 0.000 1.119 53 R CA 1.369 57.456 56.100 -0.021 0.000 0.970 53 R CB -0.773 29.486 30.300 -0.068 0.000 0.864 53 R HN 0.512 nan 8.270 nan 0.000 0.440 54 W N 1.301 122.507 121.300 -0.157 0.000 2.358 54 W HA -0.211 4.452 4.660 0.006 0.000 0.303 54 W C 0.794 177.237 176.519 -0.127 0.000 1.208 54 W CA 1.460 58.712 57.345 -0.155 0.000 1.274 54 W CB -0.357 28.995 29.460 -0.180 0.000 1.138 54 W HN 0.170 nan 8.180 nan 0.000 0.515 55 N N 1.121 119.677 118.700 -0.240 0.000 2.137 55 N HA -0.227 4.517 4.740 0.006 0.000 0.190 55 N C 1.172 176.479 175.510 -0.338 0.000 1.017 55 N CA 1.926 54.780 53.050 -0.327 0.000 0.859 55 N CB -1.008 37.397 38.487 -0.136 0.000 1.002 55 N HN 0.280 nan 8.380 nan 0.000 0.428 56 N N 0.541 119.096 118.700 -0.241 0.000 2.300 56 N HA 0.050 4.793 4.740 0.006 0.000 0.179 56 N C 1.886 177.243 175.510 -0.255 0.000 1.016 56 N CA 0.361 53.289 53.050 -0.203 0.000 0.876 56 N CB -0.026 38.383 38.487 -0.130 0.000 0.979 56 N HN 0.323 nan 8.380 nan 0.000 0.432 57 I N 1.185 121.561 120.570 -0.323 0.000 2.233 57 I HA -0.188 3.986 4.170 0.006 0.000 0.243 57 I C 2.413 178.254 176.117 -0.460 0.000 1.093 57 I CA 0.728 61.824 61.300 -0.340 0.000 1.380 57 I CB -0.143 37.694 38.000 -0.271 0.000 1.067 57 I HN 0.062 nan 8.210 nan 0.000 0.413 58 K N 1.281 121.151 120.400 -0.883 0.000 2.052 58 K HA -0.225 4.099 4.320 0.006 0.000 0.215 58 K C -0.640 175.786 176.600 -0.290 0.000 1.053 58 K CA 2.248 58.013 56.287 -0.870 0.000 0.934 58 K CB -1.006 30.751 32.500 -1.239 0.000 0.717 58 K HN 0.195 nan 8.250 nan 0.000 0.450 59 P HA -0.123 nan 4.420 nan 0.000 0.221 59 P C 1.004 178.233 177.300 -0.119 0.000 1.145 59 P CA 1.537 64.546 63.100 -0.151 0.000 0.795 59 P CB -0.005 31.607 31.700 -0.147 0.000 0.775 60 S N -1.928 113.690 115.700 -0.137 0.000 2.489 60 S HA 0.066 4.539 4.470 0.006 0.000 0.228 60 S C 0.806 175.319 174.600 -0.144 0.000 0.995 60 S CA 0.063 58.187 58.200 -0.128 0.000 0.934 60 S CB -0.357 62.762 63.200 -0.135 0.000 0.771 60 S HN 0.088 nan 8.310 nan 0.000 0.522 61 R N 0.396 120.792 120.500 -0.174 0.000 2.752 61 R HA 0.536 4.879 4.340 0.006 0.000 0.271 61 R C -1.238 174.850 176.300 -0.354 0.000 1.026 61 R CA -0.392 55.530 56.100 -0.297 0.000 0.901 61 R CB 1.373 31.390 30.300 -0.472 0.000 1.243 61 R HN 0.249 nan 8.270 nan 0.000 0.463 62 S N 0.009 115.487 115.700 -0.370 0.000 2.654 62 S HA 0.604 5.078 4.470 0.006 0.000 0.283 62 S C -0.847 173.438 174.600 -0.525 0.000 1.180 62 S CA -0.584 57.469 58.200 -0.246 0.000 1.021 62 S CB 0.710 63.840 63.200 -0.116 0.000 1.018 62 S HN 0.437 nan 8.310 nan 0.000 0.532 63 Y N -0.188 120.121 120.300 0.015 0.000 2.562 63 Y HA 0.559 5.113 4.550 0.006 0.000 0.343 63 Y C -2.253 173.664 175.900 0.028 0.000 1.025 63 Y CA -2.257 55.816 58.100 -0.044 0.000 1.082 63 Y CB 0.523 38.949 38.460 -0.056 0.000 1.264 63 Y HN 0.525 nan 8.280 nan 0.000 0.478 64 P HA -0.046 nan 4.420 nan 0.000 0.266 64 P C -0.948 176.491 177.300 0.232 0.000 1.186 64 P CA -0.255 62.939 63.100 0.157 0.000 0.767 64 P CB 0.508 32.298 31.700 0.150 0.000 0.820 65 K N 2.034 122.533 120.400 0.165 0.000 2.472 65 K HA 0.253 4.576 4.320 0.006 0.000 0.280 65 K C 1.253 177.970 176.600 0.195 0.000 1.028 65 K CA 1.304 57.689 56.287 0.164 0.000 1.045 65 K CB -0.781 31.788 32.500 0.114 0.000 0.902 65 K HN 0.685 nan 8.250 nan 0.000 0.478 66 G N 3.602 112.535 108.800 0.223 0.000 2.234 66 G HA2 -0.285 3.679 3.960 0.006 0.000 0.235 66 G HA3 -0.285 3.679 3.960 0.006 0.000 0.235 66 G C -0.056 175.038 174.900 0.324 0.000 0.997 66 G CA 0.016 45.256 45.100 0.234 0.000 0.623 66 G HN 0.601 nan 8.290 nan 0.000 0.514 67 F N 3.625 123.695 119.950 0.199 0.000 2.502 67 F HA 0.506 5.036 4.527 0.006 0.000 0.371 67 F C 0.699 176.705 175.800 0.343 0.000 1.083 67 F CA -0.017 58.140 58.000 0.263 0.000 1.174 67 F CB 0.316 39.437 39.000 0.202 0.000 1.096 67 F HN 0.518 nan 8.300 nan 0.000 0.545 68 N N 2.522 121.367 118.700 0.242 0.000 2.815 68 N HA 0.272 5.015 4.740 0.006 0.000 0.315 68 N C 0.205 175.571 175.510 -0.240 0.000 1.320 68 N CA -0.670 52.403 53.050 0.038 0.000 0.846 68 N CB 0.281 38.767 38.487 -0.002 0.000 1.344 68 N HN 0.332 nan 8.380 nan 0.000 0.593 69 D N -0.734 119.558 120.400 -0.179 0.000 2.182 69 D HA -0.073 4.570 4.640 0.006 0.000 0.201 69 D C 1.247 177.108 176.300 -0.732 0.000 0.986 69 D CA 1.156 54.960 54.000 -0.326 0.000 0.847 69 D CB -0.320 40.388 40.800 -0.153 0.000 0.942 69 D HN 0.402 nan 8.370 nan 0.000 0.467 70 F N 0.721 120.262 119.950 -0.682 0.000 2.134 70 F HA -0.106 4.424 4.527 0.006 0.000 0.299 70 F C 2.419 177.657 175.800 -0.936 0.000 1.097 70 F CA 1.180 58.649 58.000 -0.884 0.000 1.264 70 F CB -0.781 37.138 39.000 -1.803 0.000 1.001 70 F HN 0.168 nan 8.300 nan 0.000 0.479 71 H N -1.262 117.361 119.070 -0.744 0.000 2.321 71 H HA -0.069 4.490 4.556 0.006 0.000 0.300 71 H C 2.551 177.222 175.328 -1.094 0.000 1.087 71 H CA 0.936 56.376 56.048 -1.013 0.000 1.319 71 H CB -0.795 27.933 29.762 -1.722 0.000 1.379 71 H HN 0.304 nan 8.280 nan 0.000 0.501 72 G N -0.241 107.817 108.800 -1.238 0.000 2.418 72 G HA2 -0.258 3.705 3.960 0.006 0.000 0.217 72 G HA3 -0.258 3.705 3.960 0.006 0.000 0.217 72 G C 1.696 175.898 174.900 -1.163 0.000 1.158 72 G CA 1.403 45.594 45.100 -1.515 0.000 0.771 72 G HN 0.335 nan 8.290 nan 0.000 0.545 73 T N 1.659 115.473 114.554 -1.233 0.000 2.746 73 T HA 0.036 4.390 4.350 0.006 0.000 0.267 73 T C 2.810 177.038 174.700 -0.786 0.000 1.039 73 T CA 1.447 62.974 62.100 -0.954 0.000 1.142 73 T CB -0.341 67.782 68.868 -1.242 0.000 0.866 73 T HN 0.369 nan 8.240 nan 0.000 0.444 74 A N 1.235 123.651 122.820 -0.673 0.000 1.902 74 A HA -0.014 4.309 4.320 0.006 0.000 0.217 74 A C 2.224 179.627 177.584 -0.302 0.000 1.181 74 A CA 1.188 52.998 52.037 -0.379 0.000 0.623 74 A CB -0.821 17.914 19.000 -0.441 0.000 0.818 74 A HN 0.371 nan 8.150 nan 0.000 0.443 75 L N -0.235 120.751 121.223 -0.394 0.000 2.046 75 L HA -0.097 4.247 4.340 0.006 0.000 0.208 75 L C 2.487 179.319 176.870 -0.064 0.000 1.077 75 L CA 1.624 56.267 54.840 -0.328 0.000 0.747 75 L CB -0.486 41.143 42.059 -0.717 0.000 0.896 75 L HN 0.180 nan 8.230 nan 0.000 0.432 76 V N -0.384 119.511 119.914 -0.031 0.000 2.295 76 V HA -0.281 3.842 4.120 0.006 0.000 0.246 76 V C 2.725 178.929 176.094 0.182 0.000 1.049 76 V CA 1.575 63.907 62.300 0.053 0.000 1.024 76 V CB -1.200 30.616 31.823 -0.013 0.000 0.648 76 V HN 0.561 nan 8.190 nan 0.000 0.447 77 A N -1.066 121.850 122.820 0.161 0.000 1.933 77 A HA -0.285 4.039 4.320 0.006 0.000 0.218 77 A C 2.155 179.952 177.584 0.356 0.000 1.175 77 A CA 2.066 54.282 52.037 0.297 0.000 0.628 77 A CB -0.807 18.386 19.000 0.323 0.000 0.814 77 A HN 0.644 nan 8.150 nan 0.000 0.444 78 Y N 1.798 122.261 120.300 0.273 0.000 2.274 78 Y HA -0.200 4.353 4.550 0.006 0.000 0.290 78 Y C 2.674 178.700 175.900 0.210 0.000 1.145 78 Y CA 2.209 60.454 58.100 0.243 0.000 1.203 78 Y CB -0.426 38.096 38.460 0.103 0.000 0.984 78 Y HN 0.435 nan 8.280 nan 0.000 0.533 79 T N -2.021 112.684 114.554 0.252 0.000 3.160 79 T HA 0.219 4.572 4.350 0.006 0.000 0.257 79 T C 1.140 176.012 174.700 0.286 0.000 1.147 79 T CA 0.284 62.529 62.100 0.243 0.000 1.064 79 T CB -0.738 68.330 68.868 0.335 0.000 0.949 79 T HN 0.318 nan 8.240 nan 0.000 0.526 80 G N 1.203 110.139 108.800 0.226 0.000 2.543 80 G HA2 0.393 4.357 3.960 0.006 0.000 0.267 80 G HA3 0.393 4.357 3.960 0.006 0.000 0.267 80 G C 1.089 175.902 174.900 -0.145 0.000 1.406 80 G CA -0.008 45.035 45.100 -0.095 0.000 1.048 80 G HN 0.341 nan 8.290 nan 0.000 0.548 81 S N -1.167 114.424 115.700 -0.182 0.000 2.522 81 S HA -0.044 4.429 4.470 0.006 0.000 0.227 81 S C 2.106 176.666 174.600 -0.067 0.000 0.986 81 S CA 0.557 58.687 58.200 -0.117 0.000 0.929 81 S CB -0.059 63.070 63.200 -0.119 0.000 0.769 81 S HN 0.304 nan 8.310 nan 0.000 0.529 82 I N 2.468 123.005 120.570 -0.055 0.000 2.756 82 I HA 0.127 4.300 4.170 0.006 0.000 0.262 82 I C 2.372 178.491 176.117 0.003 0.000 1.225 82 I CA 0.101 61.389 61.300 -0.020 0.000 1.472 82 I CB -0.867 37.096 38.000 -0.060 0.000 1.094 82 I HN 0.348 nan 8.210 nan 0.000 0.454 83 A N -0.377 122.394 122.820 -0.082 0.000 1.917 83 A HA -0.205 4.118 4.320 0.006 0.000 0.219 83 A C 2.416 180.024 177.584 0.040 0.000 1.182 83 A CA 2.259 54.213 52.037 -0.138 0.000 0.633 83 A CB -1.185 17.475 19.000 -0.567 0.000 0.819 83 A HN 0.287 nan 8.150 nan 0.000 0.448 84 V N 0.098 120.027 119.914 0.025 0.000 2.261 84 V HA -0.265 3.859 4.120 0.006 0.000 0.246 84 V C 2.338 178.488 176.094 0.093 0.000 1.047 84 V CA 2.575 64.913 62.300 0.063 0.000 1.015 84 V CB -0.764 31.088 31.823 0.050 0.000 0.642 84 V HN 0.721 nan 8.190 nan 0.000 0.446 85 D N -0.993 119.472 120.400 0.107 0.000 2.144 85 D HA -0.203 4.440 4.640 0.006 0.000 0.200 85 D C 1.895 178.264 176.300 0.116 0.000 0.978 85 D CA 1.022 55.112 54.000 0.150 0.000 0.833 85 D CB -0.125 40.799 40.800 0.207 0.000 0.961 85 D HN 0.360 nan 8.370 nan 0.000 0.470 86 F N 1.262 121.094 119.950 -0.196 0.000 2.102 86 F HA -0.132 4.398 4.527 0.006 0.000 0.298 86 F C 1.880 177.651 175.800 -0.048 0.000 1.105 86 F CA 1.282 58.940 58.000 -0.570 0.000 1.239 86 F CB -0.695 38.039 39.000 -0.442 0.000 0.991 86 F HN -0.070 nan 8.300 nan 0.000 0.474 87 N N 0.661 119.300 118.700 -0.102 0.000 2.149 87 N HA -0.199 4.544 4.740 0.006 0.000 0.188 87 N C 2.145 177.659 175.510 0.007 0.000 1.019 87 N CA 1.327 54.330 53.050 -0.078 0.000 0.857 87 N CB -0.594 37.955 38.487 0.104 0.000 0.997 87 N HN 0.385 nan 8.380 nan 0.000 0.426 88 R N 0.810 121.351 120.500 0.067 0.000 2.070 88 R HA -0.019 4.324 4.340 0.006 0.000 0.233 88 R C 2.007 178.404 176.300 0.162 0.000 1.137 88 R CA 1.416 57.586 56.100 0.118 0.000 0.945 88 R CB -0.289 30.087 30.300 0.126 0.000 0.845 88 R HN 0.171 nan 8.270 nan 0.000 0.430 89 A N 0.332 123.276 122.820 0.207 0.000 1.948 89 A HA -0.138 4.185 4.320 0.006 0.000 0.220 89 A C 2.272 180.136 177.584 0.467 0.000 1.177 89 A CA 1.801 54.076 52.037 0.398 0.000 0.636 89 A CB -0.561 18.771 19.000 0.552 0.000 0.815 89 A HN 0.262 nan 8.150 nan 0.000 0.449 90 V N -0.142 119.950 119.914 0.296 0.000 2.323 90 V HA -0.205 3.919 4.120 0.006 0.000 0.244 90 V C 2.639 178.836 176.094 0.172 0.000 1.041 90 V CA 2.070 64.494 62.300 0.207 0.000 1.025 90 V CB -0.760 31.094 31.823 0.052 0.000 0.656 90 V HN 0.688 nan 8.190 nan 0.000 0.451 91 R N 0.699 121.288 120.500 0.148 0.000 2.091 91 R HA -0.182 4.162 4.340 0.006 0.000 0.238 91 R C 1.575 177.980 176.300 0.175 0.000 1.136 91 R CA 1.965 58.159 56.100 0.157 0.000 0.959 91 R CB -0.113 30.277 30.300 0.150 0.000 0.856 91 R HN 0.618 nan 8.270 nan 0.000 0.437 92 E N -0.173 120.135 120.200 0.180 0.000 2.394 92 E HA -0.028 4.325 4.350 0.006 0.000 0.191 92 E C 0.696 177.391 176.600 0.158 0.000 1.044 92 E CA -0.402 56.091 56.400 0.155 0.000 0.939 92 E CB 0.021 29.798 29.700 0.128 0.000 1.089 92 E HN 0.286 nan 8.360 nan 0.000 0.456 93 F N 2.538 122.500 119.950 0.020 0.000 2.026 93 F HA -0.239 4.291 4.527 0.006 0.000 0.296 93 F C 2.183 177.958 175.800 -0.041 0.000 1.133 93 F CA 1.767 59.713 58.000 -0.089 0.000 1.188 93 F CB 0.086 38.919 39.000 -0.277 0.000 0.968 93 F HN -0.147 nan 8.300 nan 0.000 0.476 94 K N -0.159 120.332 120.400 0.152 0.000 2.281 94 K HA -0.229 4.095 4.320 0.006 0.000 0.203 94 K C 1.799 178.376 176.600 -0.038 0.000 1.046 94 K CA 1.527 57.867 56.287 0.089 0.000 0.938 94 K CB -0.085 32.572 32.500 0.261 0.000 0.737 94 K HN 0.238 nan 8.250 nan 0.000 0.458 95 E N 0.876 121.064 120.200 -0.019 0.000 2.085 95 E HA -0.160 4.193 4.350 0.006 0.000 0.194 95 E C 0.463 177.019 176.600 -0.073 0.000 0.994 95 E CA 1.225 57.614 56.400 -0.019 0.000 0.801 95 E CB -0.060 29.649 29.700 0.016 0.000 0.743 95 E HN 0.445 nan 8.360 nan 0.000 0.453 96 N N -1.987 116.617 118.700 -0.161 0.000 3.111 96 N HA 0.028 4.772 4.740 0.006 0.000 0.200 96 N C -2.497 172.819 175.510 -0.324 0.000 1.464 96 N CA -0.618 52.324 53.050 -0.180 0.000 0.758 96 N CB 0.714 39.152 38.487 -0.082 0.000 1.548 96 N HN -0.139 nan 8.380 nan 0.000 0.595 97 P HA -0.066 nan 4.420 nan 0.000 0.224 97 P C 1.458 178.565 177.300 -0.322 0.000 1.142 97 P CA 1.134 63.689 63.100 -0.909 0.000 0.778 97 P CB -0.143 30.929 31.700 -1.045 0.000 0.764 98 G N -0.013 108.679 108.800 -0.179 0.000 2.448 98 G HA2 -0.173 3.790 3.960 0.006 0.000 0.219 98 G HA3 -0.173 3.790 3.960 0.006 0.000 0.219 98 G C 1.238 176.088 174.900 -0.083 0.000 1.127 98 G CA 0.458 45.514 45.100 -0.073 0.000 0.766 98 G HN 0.278 nan 8.290 nan 0.000 0.552 99 Q N -0.419 119.310 119.800 -0.118 0.000 2.354 99 Q HA 0.264 4.608 4.340 0.006 0.000 0.372 99 Q C -1.197 174.587 176.000 -0.360 0.000 0.923 99 Q CA -0.675 54.996 55.803 -0.220 0.000 1.123 99 Q CB 0.467 29.205 28.738 0.000 0.000 1.298 99 Q HN 0.387 nan 8.270 nan 0.000 0.419 100 F N 1.128 120.799 119.950 -0.466 0.000 2.334 100 F HA 0.251 4.782 4.527 0.006 0.000 0.367 100 F C -0.051 175.520 175.800 -0.382 0.000 1.115 100 F CA -0.716 57.164 58.000 -0.201 0.000 1.116 100 F CB 0.426 39.502 39.000 0.128 0.000 1.230 100 F HN 0.144 nan 8.300 nan 0.000 0.484 101 H N 5.934 124.787 119.070 -0.360 0.000 2.499 101 H HA 0.225 4.785 4.556 0.006 0.000 0.262 101 H C -0.983 173.847 175.328 -0.829 0.000 1.363 101 H CA 0.179 55.926 56.048 -0.501 0.000 1.072 101 H CB -0.105 29.432 29.762 -0.375 0.000 1.602 101 H HN 0.654 nan 8.280 nan 0.000 0.526 102 Y N -0.504 119.377 120.300 -0.697 0.000 2.777 102 Y HA 0.168 4.721 4.550 0.006 0.000 0.248 102 Y C 1.302 177.120 175.900 -0.137 0.000 1.127 102 Y CA -0.603 57.277 58.100 -0.367 0.000 1.149 102 Y CB 0.380 38.705 38.460 -0.225 0.000 1.230 102 Y HN 0.098 nan 8.280 nan 0.000 0.586 103 K N 0.649 120.977 120.400 -0.121 0.000 2.001 103 K HA -0.205 4.119 4.320 0.006 0.000 0.214 103 K C 2.199 178.909 176.600 0.184 0.000 1.050 103 K CA 1.861 58.171 56.287 0.038 0.000 0.934 103 K CB -0.154 32.109 32.500 -0.395 0.000 0.718 103 K HN 0.332 nan 8.250 nan 0.000 0.443 104 A N 0.799 123.626 122.820 0.012 0.000 1.929 104 A HA -0.114 4.209 4.320 0.006 0.000 0.216 104 A C 2.011 179.644 177.584 0.081 0.000 1.176 104 A CA 0.854 52.846 52.037 -0.076 0.000 0.628 104 A CB -0.630 18.245 19.000 -0.208 0.000 0.816 104 A HN 0.315 nan 8.150 nan 0.000 0.444 105 F N 0.332 120.334 119.950 0.085 0.000 2.095 105 F HA -0.247 4.283 4.527 0.006 0.000 0.298 105 F C 2.412 178.299 175.800 0.145 0.000 1.104 105 F CA 2.347 60.437 58.000 0.150 0.000 1.232 105 F CB -0.416 38.657 39.000 0.121 0.000 0.987 105 F HN 0.508 nan 8.300 nan 0.000 0.475 106 H N -1.167 118.145 119.070 0.404 0.000 2.352 106 H HA -0.270 4.290 4.556 0.006 0.000 0.299 106 H C 2.208 177.760 175.328 0.373 0.000 1.097 106 H CA 2.297 58.721 56.048 0.626 0.000 1.311 106 H CB -0.926 29.531 29.762 1.158 0.000 1.377 106 H HN 0.472 nan 8.280 nan 0.000 0.504 107 Y N 0.829 121.286 120.300 0.261 0.000 2.114 107 Y HA -0.283 4.270 4.550 0.006 0.000 0.284 107 Y C 2.127 177.836 175.900 -0.317 0.000 1.143 107 Y CA 1.900 59.830 58.100 -0.284 0.000 1.135 107 Y CB -0.967 37.122 38.460 -0.618 0.000 0.980 107 Y HN 0.096 nan 8.280 nan 0.000 0.499 108 Y N -0.497 119.531 120.300 -0.454 0.000 2.224 108 Y HA -0.209 4.344 4.550 0.006 0.000 0.289 108 Y C 2.391 177.990 175.900 -0.502 0.000 1.146 108 Y CA 1.467 59.282 58.100 -0.475 0.000 1.182 108 Y CB -1.104 37.223 38.460 -0.222 0.000 0.983 108 Y HN 0.290 nan 8.280 nan 0.000 0.524 109 L N -0.605 120.331 121.223 -0.479 0.000 2.027 109 L HA -0.161 4.182 4.340 0.006 0.000 0.206 109 L C 2.191 178.813 176.870 -0.413 0.000 1.074 109 L CA 2.179 56.632 54.840 -0.645 0.000 0.745 109 L CB -1.168 40.243 42.059 -1.080 0.000 0.898 109 L HN 0.144 nan 8.230 nan 0.000 0.433 110 T N -0.672 113.763 114.554 -0.199 0.000 2.684 110 T HA -0.234 4.120 4.350 0.006 0.000 0.267 110 T C 2.040 176.701 174.700 -0.064 0.000 1.036 110 T CA 1.700 63.879 62.100 0.131 0.000 1.148 110 T CB -0.277 68.782 68.868 0.319 0.000 0.863 110 T HN 0.165 nan 8.240 nan 0.000 0.436 111 R N 1.567 121.854 120.500 -0.356 0.000 2.096 111 R HA 0.127 4.471 4.340 0.006 0.000 0.235 111 R C 2.374 178.462 176.300 -0.353 0.000 1.127 111 R CA 1.519 57.390 56.100 -0.382 0.000 0.968 111 R CB -1.034 28.883 30.300 -0.639 0.000 0.861 111 R HN 0.373 nan 8.270 nan 0.000 0.440 112 A N 0.451 123.053 122.820 -0.364 0.000 1.883 112 A HA -0.134 4.190 4.320 0.006 0.000 0.217 112 A C 2.222 179.775 177.584 -0.052 0.000 1.186 112 A CA 1.595 53.469 52.037 -0.271 0.000 0.624 112 A CB -0.670 18.144 19.000 -0.310 0.000 0.822 112 A HN 0.343 nan 8.150 nan 0.000 0.444 113 L N -1.142 120.034 121.223 -0.079 0.000 2.093 113 L HA -0.229 4.114 4.340 0.006 0.000 0.208 113 L C 2.882 179.775 176.870 0.038 0.000 1.085 113 L CA 1.506 56.342 54.840 -0.007 0.000 0.755 113 L CB -0.662 41.418 42.059 0.035 0.000 0.904 113 L HN 0.522 nan 8.230 nan 0.000 0.435 114 Q N -0.046 119.778 119.800 0.040 0.000 2.046 114 Q HA -0.161 4.182 4.340 0.006 0.000 0.200 114 Q C 2.389 178.417 176.000 0.047 0.000 0.975 114 Q CA 1.226 57.066 55.803 0.062 0.000 0.836 114 Q CB -0.079 28.699 28.738 0.067 0.000 0.896 114 Q HN 0.493 nan 8.270 nan 0.000 0.428 115 L N 0.206 121.444 121.223 0.024 0.000 2.083 115 L HA -0.179 4.164 4.340 0.006 0.000 0.209 115 L C 2.008 178.936 176.870 0.098 0.000 1.083 115 L CA 0.905 55.788 54.840 0.072 0.000 0.752 115 L CB -0.249 41.875 42.059 0.109 0.000 0.899 115 L HN 0.272 nan 8.230 nan 0.000 0.433 116 L N -1.491 119.787 121.223 0.092 0.000 2.558 116 L HA 0.054 4.398 4.340 0.006 0.000 0.225 116 L C 1.305 178.217 176.870 0.070 0.000 1.128 116 L CA -0.215 54.664 54.840 0.066 0.000 0.868 116 L CB 0.057 42.145 42.059 0.048 0.000 1.006 116 L HN 0.065 nan 8.230 nan 0.000 0.454 117 S N -0.072 115.671 115.700 0.070 0.000 2.584 117 S HA 0.310 4.783 4.470 0.006 0.000 0.273 117 S C 0.095 174.735 174.600 0.066 0.000 1.311 117 S CA -0.558 57.688 58.200 0.076 0.000 1.034 117 S CB 0.721 63.966 63.200 0.074 0.000 0.939 117 S HN 0.214 nan 8.310 nan 0.000 0.513 118 N N 1.847 120.587 118.700 0.066 0.000 3.427 118 N HA 0.388 5.131 4.740 0.006 0.000 0.364 118 N C 1.086 176.614 175.510 0.031 0.000 1.538 118 N CA -0.268 52.810 53.050 0.045 0.000 0.662 118 N CB -0.327 38.185 38.487 0.042 0.000 1.881 118 N HN 0.608 nan 8.380 nan 0.000 0.634 119 G N -0.575 108.231 108.800 0.012 0.000 2.551 119 G HA2 -0.051 3.913 3.960 0.006 0.000 0.216 119 G HA3 -0.051 3.913 3.960 0.006 0.000 0.216 119 G C -0.364 174.516 174.900 -0.034 0.000 1.137 119 G CA 0.176 45.272 45.100 -0.006 0.000 0.798 119 G HN 0.443 nan 8.290 nan 0.000 0.536 120 D N 0.273 120.643 120.400 -0.051 0.000 2.730 120 D HA 0.134 4.777 4.640 0.006 0.000 0.225 120 D C 0.251 176.397 176.300 -0.257 0.000 1.107 120 D CA 0.395 54.297 54.000 -0.163 0.000 0.837 120 D CB 0.505 41.219 40.800 -0.144 0.000 1.171 120 D HN 0.064 nan 8.370 nan 0.000 0.498 121 c N 2.267 120.655 118.600 -0.352 0.000 2.454 121 c HA 0.637 5.211 4.570 0.006 0.000 0.336 121 c C -0.003 173.790 174.090 -0.496 0.000 1.189 121 c CA -0.588 55.581 56.329 -0.266 0.000 1.877 121 c CB 0.756 43.196 42.510 -0.117 0.000 2.348 121 c HN 0.676 nan 8.230 nan 0.000 0.508 122 H N -0.800 118.265 119.070 -0.009 0.000 2.928 122 H HA 0.503 5.063 4.556 0.006 0.000 0.371 122 H C -0.710 174.587 175.328 -0.052 0.000 1.186 122 H CA -0.327 55.704 56.048 -0.029 0.000 1.134 122 H CB 1.323 31.070 29.762 -0.026 0.000 1.824 122 H HN 0.510 nan 8.280 nan 0.000 0.554 123 S N 1.660 117.397 115.700 0.061 0.000 2.448 123 S HA 0.476 4.949 4.470 0.006 0.000 0.320 123 S C -0.455 174.038 174.600 -0.178 0.000 1.071 123 S CA -0.685 57.466 58.200 -0.082 0.000 1.113 123 S CB 0.111 63.279 63.200 -0.053 0.000 0.972 123 S HN 0.476 nan 8.310 nan 0.000 0.465 124 V N 1.844 121.559 119.914 -0.331 0.000 3.126 124 V HA 0.799 4.923 4.120 0.006 0.000 0.314 124 V C -1.763 173.923 176.094 -0.680 0.000 1.138 124 V CA -0.982 61.112 62.300 -0.343 0.000 1.034 124 V CB 1.230 32.976 31.823 -0.128 0.000 1.075 124 V HN 0.684 nan 8.190 nan 0.000 0.442 125 Y N 0.083 120.355 120.300 -0.048 0.000 2.512 125 Y HA 0.825 5.379 4.550 0.006 0.000 0.348 125 Y C 0.029 175.890 175.900 -0.064 0.000 0.990 125 Y CA -0.767 57.299 58.100 -0.056 0.000 1.033 125 Y CB 2.211 40.629 38.460 -0.070 0.000 1.259 125 Y HN 0.801 nan 8.280 nan 0.000 0.461 126 R N 1.207 121.787 120.500 0.133 0.000 2.514 126 R HA 0.671 5.015 4.340 0.006 0.000 0.296 126 R C -0.983 175.462 176.300 0.242 0.000 1.012 126 R CA -0.592 55.557 56.100 0.081 0.000 0.897 126 R CB 1.399 31.661 30.300 -0.064 0.000 1.184 126 R HN 0.961 nan 8.270 nan 0.000 0.440 127 G N 1.641 110.573 108.800 0.219 0.000 2.388 127 G HA2 0.520 4.483 3.960 0.006 0.000 0.330 127 G HA3 0.520 4.483 3.960 0.006 0.000 0.330 127 G C -0.511 174.671 174.900 0.470 0.000 1.142 127 G CA -0.319 45.028 45.100 0.411 0.000 0.908 127 G HN 0.610 nan 8.290 nan 0.000 0.473 128 T N -1.560 113.309 114.554 0.524 0.000 2.865 128 T HA 0.518 4.872 4.350 0.006 0.000 0.294 128 T C 0.301 175.142 174.700 0.234 0.000 1.119 128 T CA -0.921 61.419 62.100 0.399 0.000 1.007 128 T CB 2.386 71.551 68.868 0.496 0.000 1.225 128 T HN 0.342 nan 8.240 nan 0.000 0.515 129 K N -0.012 120.487 120.400 0.166 0.000 2.358 129 K HA 0.245 4.569 4.320 0.006 0.000 0.200 129 K C -0.148 176.479 176.600 0.046 0.000 1.030 129 K CA -0.110 56.201 56.287 0.039 0.000 1.097 129 K CB 0.808 33.324 32.500 0.027 0.000 0.862 129 K HN 0.569 nan 8.250 nan 0.000 0.534 130 T N 1.339 115.963 114.554 0.118 0.000 2.797 130 T HA 0.258 4.612 4.350 0.006 0.000 0.279 130 T C -0.510 174.223 174.700 0.055 0.000 0.991 130 T CA -0.663 61.458 62.100 0.034 0.000 0.979 130 T CB 1.649 70.506 68.868 -0.018 0.000 0.943 130 T HN 0.005 nan 8.240 nan 0.000 0.444 131 R N 2.211 122.681 120.500 -0.051 0.000 2.442 131 R HA 0.355 4.698 4.340 0.006 0.000 0.291 131 R C -1.434 174.742 176.300 -0.206 0.000 1.069 131 R CA -0.139 55.937 56.100 -0.039 0.000 1.022 131 R CB -0.250 30.004 30.300 -0.078 0.000 0.976 131 R HN 0.456 nan 8.270 nan 0.000 0.443 132 F N 3.818 123.765 119.950 -0.006 0.000 2.436 132 F HA 0.321 4.851 4.527 0.005 0.000 0.340 132 F C 0.038 175.935 175.800 0.160 0.000 1.113 132 F CA -0.431 57.614 58.000 0.075 0.000 1.022 132 F CB 1.337 40.472 39.000 0.226 0.000 1.128 132 F HN 0.472 nan 8.300 nan 0.000 0.466 133 H N 3.013 122.239 119.070 0.261 0.000 2.551 133 H HA 0.136 4.695 4.556 0.005 0.000 0.321 133 H C -1.068 174.425 175.328 0.276 0.000 1.028 133 H CA -1.032 55.148 56.048 0.219 0.000 1.215 133 H CB 0.777 30.616 29.762 0.127 0.000 1.414 133 H HN 0.483 nan 8.280 nan 0.000 0.480 134 Y N 3.339 123.797 120.300 0.263 0.000 2.537 134 Y HA 0.048 4.601 4.550 0.005 0.000 0.339 134 Y C 0.964 176.944 175.900 0.133 0.000 1.066 134 Y CA -0.649 57.560 58.100 0.182 0.000 1.357 134 Y CB 0.534 39.076 38.460 0.136 0.000 1.175 134 Y HN 0.591 nan 8.280 nan 0.000 0.525 135 T N 2.013 116.442 114.554 -0.209 0.000 3.330 135 T HA 0.253 4.606 4.350 0.006 0.000 0.249 135 T C 1.260 175.653 174.700 -0.511 0.000 0.980 135 T CA 0.005 61.942 62.100 -0.272 0.000 0.920 135 T CB -0.944 67.880 68.868 -0.074 0.000 1.065 135 T HN 1.239 nan 8.240 nan 0.000 0.588 136 G N 0.824 108.912 108.800 -1.186 0.000 2.296 136 G HA2 -0.236 3.727 3.960 0.006 0.000 0.282 136 G HA3 -0.236 3.727 3.960 0.006 0.000 0.282 136 G C 1.092 175.781 174.900 -0.352 0.000 1.014 136 G CA 0.118 44.713 45.100 -0.841 0.000 0.812 136 G HN 1.053 nan 8.290 nan 0.000 0.508 137 A N -1.267 121.400 122.820 -0.255 0.000 2.019 137 A HA 0.418 4.741 4.320 0.006 0.000 0.219 137 A C 2.807 180.433 177.584 0.071 0.000 1.164 137 A CA 2.429 54.455 52.037 -0.019 0.000 0.644 137 A CB -0.302 18.728 19.000 0.051 0.000 0.805 137 A HN 2.482 nan 8.150 nan 0.000 0.449 138 G N -2.413 106.504 108.800 0.195 0.000 2.316 138 G HA2 -0.004 3.959 3.960 0.006 0.000 0.203 138 G HA3 -0.004 3.959 3.960 0.006 0.000 0.203 138 G C 0.324 175.334 174.900 0.183 0.000 0.999 138 G CA 0.526 45.733 45.100 0.178 0.000 0.649 138 G HN 1.977 nan 8.290 nan 0.000 0.489 139 S N -1.791 114.032 115.700 0.205 0.000 2.636 139 S HA 0.795 5.269 4.470 0.006 0.000 0.268 139 S C -1.369 173.317 174.600 0.143 0.000 1.159 139 S CA -0.173 58.100 58.200 0.122 0.000 0.815 139 S CB 2.670 65.903 63.200 0.054 0.000 1.130 139 S HN 1.323 nan 8.310 nan 0.000 0.471 140 V N 0.810 120.769 119.914 0.074 0.000 2.925 140 V HA 0.724 4.848 4.120 0.006 0.000 0.311 140 V C -0.733 175.359 176.094 -0.004 0.000 1.104 140 V CA -0.664 61.665 62.300 0.047 0.000 0.954 140 V CB 2.134 33.937 31.823 -0.033 0.000 1.022 140 V HN 0.938 nan 8.190 nan 0.000 0.427 141 R N 2.032 122.496 120.500 -0.061 0.000 2.725 141 R HA 0.480 4.823 4.340 0.006 0.000 0.277 141 R C -0.389 175.845 176.300 -0.109 0.000 0.987 141 R CA -0.643 55.407 56.100 -0.083 0.000 0.901 141 R CB 1.937 32.215 30.300 -0.037 0.000 1.207 141 R HN 0.606 nan 8.270 nan 0.000 0.463 142 F N 0.537 120.508 119.950 0.035 0.000 2.416 142 F HA 0.068 4.598 4.527 0.005 0.000 0.296 142 F C 1.964 177.761 175.800 -0.006 0.000 1.099 142 F CA 1.626 59.614 58.000 -0.020 0.000 1.427 142 F CB 0.087 39.029 39.000 -0.098 0.000 1.079 142 F HN 0.993 nan 8.300 nan 0.000 0.536 143 G N -0.158 108.720 108.800 0.130 0.000 4.039 143 G HA2 -0.340 3.623 3.960 0.006 0.000 0.220 143 G HA3 -0.340 3.623 3.960 0.006 0.000 0.220 143 G C 0.533 175.446 174.900 0.022 0.000 1.391 143 G CA 0.296 45.441 45.100 0.075 0.000 0.920 143 G HN 0.508 nan 8.290 nan 0.000 0.599 144 Q N 0.544 120.384 119.800 0.066 0.000 2.260 144 Q HA 0.689 5.032 4.340 0.006 0.000 0.238 144 Q C -0.201 175.785 176.000 -0.023 0.000 0.948 144 Q CA -0.928 54.895 55.803 0.035 0.000 0.895 144 Q CB 0.931 29.723 28.738 0.089 0.000 1.218 144 Q HN 0.319 nan 8.270 nan 0.000 0.470 145 F N 1.142 121.066 119.950 -0.043 0.000 2.496 145 F HA 0.234 4.764 4.527 0.005 0.000 0.344 145 F C 0.747 176.510 175.800 -0.062 0.000 1.155 145 F CA 0.616 58.547 58.000 -0.115 0.000 1.302 145 F CB 1.088 39.914 39.000 -0.289 0.000 1.159 145 F HN 0.688 nan 8.300 nan 0.000 0.595 146 T N -1.205 113.360 114.554 0.019 0.000 3.032 146 T HA 0.559 4.913 4.350 0.006 0.000 0.312 146 T C -0.640 174.001 174.700 -0.098 0.000 1.078 146 T CA -1.034 60.979 62.100 -0.144 0.000 1.028 146 T CB 1.075 69.522 68.868 -0.700 0.000 1.091 146 T HN 0.649 nan 8.240 nan 0.000 0.457 147 S N 2.470 118.159 115.700 -0.018 0.000 2.632 147 S HA 0.869 5.342 4.470 0.006 0.000 0.271 147 S C 0.180 174.685 174.600 -0.158 0.000 1.260 147 S CA -0.344 57.843 58.200 -0.022 0.000 1.010 147 S CB 0.935 64.156 63.200 0.036 0.000 0.965 147 S HN 1.784 nan 8.310 nan 0.000 0.534 148 S N -0.108 115.513 115.700 -0.131 0.000 2.643 148 S HA 0.757 5.231 4.470 0.006 0.000 0.270 148 S C -0.909 173.640 174.600 -0.085 0.000 1.166 148 S CA -0.760 57.356 58.200 -0.140 0.000 0.815 148 S CB 1.277 64.394 63.200 -0.138 0.000 1.139 148 S HN 1.112 nan 8.310 nan 0.000 0.472 149 S N -0.370 115.310 115.700 -0.034 0.000 2.548 149 S HA 0.575 5.048 4.470 0.006 0.000 0.286 149 S C 0.454 175.127 174.600 0.121 0.000 1.098 149 S CA -0.959 57.261 58.200 0.033 0.000 0.930 149 S CB 1.098 64.305 63.200 0.013 0.000 1.070 149 S HN 0.715 nan 8.310 nan 0.000 0.480 150 L N 2.489 123.782 121.223 0.118 0.000 2.275 150 L HA 0.098 4.441 4.340 0.006 0.000 0.215 150 L C 1.317 178.327 176.870 0.232 0.000 1.119 150 L CA 0.680 55.604 54.840 0.140 0.000 0.790 150 L CB -0.119 41.981 42.059 0.068 0.000 0.919 150 L HN 0.598 nan 8.230 nan 0.000 0.443 151 S N -0.144 115.654 115.700 0.164 0.000 2.438 151 S HA 0.108 4.582 4.470 0.006 0.000 0.293 151 S C 0.980 175.554 174.600 -0.043 0.000 1.141 151 S CA -0.709 57.532 58.200 0.070 0.000 1.080 151 S CB 1.280 64.506 63.200 0.043 0.000 0.978 151 S HN 0.174 nan 8.310 nan 0.000 0.479 152 K N 4.211 124.367 120.400 -0.406 0.000 2.147 152 K HA -0.119 4.205 4.320 0.006 0.000 0.205 152 K C 1.906 178.312 176.600 -0.324 0.000 1.049 152 K CA 1.441 57.256 56.287 -0.787 0.000 0.936 152 K CB -0.117 31.649 32.500 -1.223 0.000 0.722 152 K HN 0.634 nan 8.250 nan 0.000 0.446 153 K N 0.331 120.617 120.400 -0.190 0.000 2.026 153 K HA -0.111 4.213 4.320 0.006 0.000 0.208 153 K C 1.794 178.394 176.600 -0.001 0.000 1.048 153 K CA 1.494 57.729 56.287 -0.086 0.000 0.929 153 K CB -0.112 32.361 32.500 -0.046 0.000 0.713 153 K HN -0.012 nan 8.250 nan 0.000 0.439 154 V N 1.086 121.027 119.914 0.044 0.000 2.287 154 V HA -0.277 3.847 4.120 0.006 0.000 0.248 154 V C 2.375 178.617 176.094 0.246 0.000 1.053 154 V CA 2.075 64.471 62.300 0.160 0.000 1.027 154 V CB -0.858 31.052 31.823 0.144 0.000 0.646 154 V HN 0.546 nan 8.190 nan 0.000 0.447 155 A N -1.088 121.793 122.820 0.102 0.000 1.940 155 A HA -0.292 4.031 4.320 0.006 0.000 0.219 155 A C 2.110 179.781 177.584 0.144 0.000 1.176 155 A CA 1.963 54.060 52.037 0.101 0.000 0.631 155 A CB -0.455 18.575 19.000 0.051 0.000 0.814 155 A HN 0.644 nan 8.150 nan 0.000 0.446 156 Q N 0.475 120.267 119.800 -0.014 0.000 2.425 156 Q HA 0.048 4.391 4.340 0.006 0.000 0.204 156 Q C 0.652 176.717 176.000 0.108 0.000 0.933 156 Q CA 0.301 56.022 55.803 -0.136 0.000 0.939 156 Q CB 0.007 28.572 28.738 -0.289 0.000 1.044 156 Q HN 0.768 nan 8.270 nan 0.000 0.513 157 S N 0.106 115.910 115.700 0.173 0.000 2.568 157 S HA 0.002 4.476 4.470 0.006 0.000 0.282 157 S C 1.026 175.697 174.600 0.118 0.000 1.338 157 S CA -0.486 57.792 58.200 0.129 0.000 1.045 157 S CB 0.942 64.200 63.200 0.097 0.000 0.873 157 S HN 0.173 nan 8.310 nan 0.000 0.516 158 Q N 0.810 120.646 119.800 0.060 0.000 2.449 158 Q HA -0.142 4.201 4.340 0.006 0.000 0.214 158 Q C 1.467 177.421 176.000 -0.077 0.000 0.986 158 Q CA 1.068 56.890 55.803 0.031 0.000 0.893 158 Q CB -0.223 28.520 28.738 0.010 0.000 0.940 158 Q HN 0.739 nan 8.270 nan 0.000 0.477 159 E N -0.471 119.585 120.200 -0.240 0.000 2.106 159 E HA -0.098 4.255 4.350 0.006 0.000 0.192 159 E C 1.353 177.563 176.600 -0.649 0.000 0.984 159 E CA 1.034 57.087 56.400 -0.577 0.000 0.806 159 E CB -0.014 29.061 29.700 -1.041 0.000 0.750 159 E HN 0.417 nan 8.360 nan 0.000 0.458 160 F N -1.954 118.076 119.950 0.133 0.000 2.711 160 F HA 0.243 4.774 4.527 0.005 0.000 0.296 160 F C 0.741 176.683 175.800 0.237 0.000 1.096 160 F CA -0.488 57.609 58.000 0.162 0.000 1.280 160 F CB 0.268 39.366 39.000 0.162 0.000 1.060 160 F HN -0.167 nan 8.300 nan 0.000 0.608 161 F N 0.890 120.963 119.950 0.206 0.000 2.538 161 F HA 0.674 5.203 4.527 0.004 0.000 0.325 161 F C -0.057 175.807 175.800 0.108 0.000 1.066 161 F CA -0.917 57.181 58.000 0.162 0.000 0.946 161 F CB 1.497 40.592 39.000 0.158 0.000 1.199 161 F HN -0.123 nan 8.300 nan 0.000 0.473 162 S N 2.495 117.669 115.700 -0.877 0.000 2.565 162 S HA 0.259 4.733 4.470 0.006 0.000 0.269 162 S C -0.425 173.670 174.600 -0.842 0.000 1.153 162 S CA -0.878 56.981 58.200 -0.570 0.000 0.835 162 S CB 1.439 64.538 63.200 -0.167 0.000 1.122 162 S HN 0.634 nan 8.310 nan 0.000 0.462 163 D N 0.688 120.850 120.400 -0.396 0.000 2.190 163 D HA -0.152 4.491 4.640 0.006 0.000 0.200 163 D C 1.338 177.482 176.300 -0.261 0.000 0.992 163 D CA 1.512 55.349 54.000 -0.273 0.000 0.854 163 D CB -0.364 40.325 40.800 -0.185 0.000 0.936 163 D HN 0.650 nan 8.370 nan 0.000 0.462 164 H N 0.233 119.179 119.070 -0.208 0.000 2.491 164 H HA 0.033 4.594 4.556 0.008 0.000 0.290 164 H C 1.592 176.835 175.328 -0.141 0.000 1.050 164 H CA 1.018 56.981 56.048 -0.142 0.000 1.309 164 H CB 0.101 29.793 29.762 -0.117 0.000 1.392 164 H HN 0.101 nan 8.280 nan 0.000 0.554 165 G N -0.573 108.142 108.800 -0.141 0.000 2.695 165 G HA2 0.332 4.296 3.960 0.006 0.000 0.213 165 G HA3 0.332 4.296 3.960 0.006 0.000 0.213 165 G C -0.571 174.353 174.900 0.040 0.000 1.406 165 G CA -0.220 44.837 45.100 -0.071 0.000 1.049 165 G HN 0.173 nan 8.290 nan 0.000 0.573 166 T N -0.365 114.309 114.554 0.200 0.000 2.909 166 T HA 0.465 4.819 4.350 0.006 0.000 0.299 166 T C -1.530 173.352 174.700 0.305 0.000 1.073 166 T CA -0.264 61.957 62.100 0.202 0.000 0.999 166 T CB 1.961 70.820 68.868 -0.015 0.000 1.098 166 T HN 0.412 nan 8.240 nan 0.000 0.477 167 L N 3.191 124.492 121.223 0.131 0.000 2.298 167 L HA 0.685 5.028 4.340 0.006 0.000 0.284 167 L C -1.610 175.157 176.870 -0.172 0.000 1.013 167 L CA -0.446 54.400 54.840 0.010 0.000 0.824 167 L CB 0.090 42.060 42.059 -0.148 0.000 1.221 167 L HN 0.529 nan 8.230 nan 0.000 0.418 168 F N 5.625 125.554 119.950 -0.036 0.000 2.394 168 F HA 0.514 5.046 4.527 0.008 0.000 0.340 168 F C 0.271 175.952 175.800 -0.198 0.000 1.105 168 F CA -0.320 57.605 58.000 -0.126 0.000 1.124 168 F CB 1.162 40.115 39.000 -0.079 0.000 1.145 168 F HN 0.249 nan 8.300 nan 0.000 0.505 169 I N 5.437 125.893 120.570 -0.190 0.000 2.390 169 I HA 0.377 4.550 4.170 0.006 0.000 0.283 169 I C -0.755 175.207 176.117 -0.258 0.000 1.016 169 I CA -0.264 60.828 61.300 -0.345 0.000 1.151 169 I CB 0.868 38.504 38.000 -0.607 0.000 1.293 169 I HN 0.408 nan 8.210 nan 0.000 0.458 170 I N 6.040 126.441 120.570 -0.282 0.000 2.474 170 I HA 0.383 4.557 4.170 0.006 0.000 0.294 170 I C -0.094 175.937 176.117 -0.143 0.000 1.005 170 I CA -0.771 60.398 61.300 -0.218 0.000 1.113 170 I CB 2.056 39.926 38.000 -0.217 0.000 1.289 170 I HN 0.444 nan 8.210 nan 0.000 0.436 171 K N 4.544 124.918 120.400 -0.043 0.000 2.316 171 K HA 0.429 4.753 4.320 0.006 0.000 0.267 171 K C -0.880 175.806 176.600 0.143 0.000 1.025 171 K CA -0.119 56.187 56.287 0.032 0.000 0.896 171 K CB 1.444 33.974 32.500 0.050 0.000 1.124 171 K HN 0.720 nan 8.250 nan 0.000 0.451 172 T N 1.831 116.467 114.554 0.136 0.000 2.912 172 T HA 0.379 4.732 4.350 0.006 0.000 0.288 172 T C 0.074 174.843 174.700 0.115 0.000 1.030 172 T CA -0.596 61.618 62.100 0.190 0.000 1.020 172 T CB 0.953 69.934 68.868 0.188 0.000 1.056 172 T HN 0.740 nan 8.240 nan 0.000 0.480 173 c N 3.527 122.172 118.600 0.076 0.000 3.642 173 c HA 0.419 4.993 4.570 0.006 0.000 0.305 173 c C 1.728 175.844 174.090 0.042 0.000 1.492 173 c CA -0.381 55.969 56.329 0.034 0.000 1.809 173 c CB -0.969 41.542 42.510 0.003 0.000 2.639 173 c HN 0.825 nan 8.230 nan 0.000 0.672 174 L N 0.447 121.696 121.223 0.043 0.000 2.701 174 L HA 0.287 4.631 4.340 0.006 0.000 0.238 174 L C 1.534 178.428 176.870 0.040 0.000 1.106 174 L CA 0.255 55.108 54.840 0.023 0.000 0.898 174 L CB -0.217 41.814 42.059 -0.046 0.000 1.188 174 L HN 0.394 nan 8.230 nan 0.000 0.508 175 G N 0.853 109.703 108.800 0.083 0.000 2.380 175 G HA2 0.335 4.299 3.960 0.006 0.000 0.242 175 G HA3 0.335 4.299 3.960 0.006 0.000 0.242 175 G C -0.555 174.409 174.900 0.108 0.000 1.298 175 G CA -0.019 45.128 45.100 0.079 0.000 0.878 175 G HN -0.110 nan 8.290 nan 0.000 0.542 176 V N 3.049 122.995 119.914 0.053 0.000 2.459 176 V HA 0.199 4.323 4.120 0.006 0.000 0.295 176 V C -0.595 175.534 176.094 0.057 0.000 1.029 176 V CA -0.946 61.398 62.300 0.074 0.000 0.874 176 V CB 1.574 33.429 31.823 0.053 0.000 0.985 176 V HN 0.674 nan 8.190 nan 0.000 0.438 177 Y N 6.562 126.813 120.300 -0.082 0.000 2.531 177 Y HA 0.387 4.940 4.550 0.005 0.000 0.347 177 Y C 0.807 176.730 175.900 0.038 0.000 1.024 177 Y CA -0.864 57.184 58.100 -0.087 0.000 1.306 177 Y CB 0.647 39.047 38.460 -0.101 0.000 1.149 177 Y HN 0.635 nan 8.280 nan 0.000 0.527 178 I N 3.369 123.809 120.570 -0.216 0.000 3.654 178 I HA 0.321 4.495 4.170 0.006 0.000 0.337 178 I C 1.396 177.433 176.117 -0.134 0.000 1.568 178 I CA -0.416 60.853 61.300 -0.050 0.000 1.115 178 I CB 0.298 38.328 38.000 0.049 0.000 1.300 178 I HN 0.487 nan 8.210 nan 0.000 0.471 179 K N 1.994 122.042 120.400 -0.587 0.000 2.127 179 K HA -0.151 4.172 4.320 0.006 0.000 0.208 179 K C 1.025 177.516 176.600 -0.182 0.000 1.047 179 K CA 1.738 57.780 56.287 -0.407 0.000 0.927 179 K CB 0.177 32.337 32.500 -0.566 0.000 0.716 179 K HN 0.427 nan 8.250 nan 0.000 0.450 180 E N -0.360 119.731 120.200 -0.182 0.000 2.301 180 E HA -0.047 4.307 4.350 0.006 0.000 0.195 180 E C -0.043 176.279 176.600 -0.463 0.000 1.171 180 E CA 0.425 56.672 56.400 -0.255 0.000 1.142 180 E CB -0.043 29.487 29.700 -0.284 0.000 1.218 180 E HN 0.375 nan 8.360 nan 0.000 0.448 181 F N -1.211 118.707 119.950 -0.052 0.000 2.828 181 F HA 0.066 4.596 4.527 0.006 0.000 0.368 181 F C 1.073 176.802 175.800 -0.118 0.000 0.877 181 F CA -0.339 57.636 58.000 -0.043 0.000 1.071 181 F CB 0.276 39.271 39.000 -0.008 0.000 1.006 181 F HN -0.192 nan 8.300 nan 0.000 0.598 182 S N 0.485 116.235 115.700 0.084 0.000 2.549 182 S HA 0.072 4.545 4.470 0.006 0.000 0.283 182 S C 1.048 175.656 174.600 0.014 0.000 1.320 182 S CA -0.259 57.985 58.200 0.073 0.000 1.058 182 S CB 0.164 63.416 63.200 0.086 0.000 0.882 182 S HN 0.193 nan 8.310 nan 0.000 0.498 183 F N 3.376 123.369 119.950 0.071 0.000 2.333 183 F HA 0.090 4.621 4.527 0.006 0.000 0.300 183 F C 1.656 177.484 175.800 0.046 0.000 1.083 183 F CA 0.963 58.994 58.000 0.052 0.000 1.395 183 F CB 0.142 39.169 39.000 0.046 0.000 1.056 183 F HN 0.390 nan 8.300 nan 0.000 0.529 184 R N -0.010 120.624 120.500 0.223 0.000 2.352 184 R HA 0.204 4.547 4.340 0.006 0.000 0.304 184 R C -2.209 174.155 176.300 0.106 0.000 1.104 184 R CA -1.494 54.699 56.100 0.154 0.000 0.991 184 R CB 0.751 31.152 30.300 0.169 0.000 1.140 184 R HN -0.109 nan 8.270 nan 0.000 0.540 185 P HA -0.129 nan 4.420 nan 0.000 0.239 185 P C 0.209 177.542 177.300 0.055 0.000 1.184 185 P CA 0.980 64.103 63.100 0.039 0.000 0.760 185 P CB 0.237 31.945 31.700 0.014 0.000 0.884 186 D N -2.170 118.275 120.400 0.076 0.000 2.349 186 D HA -0.038 4.605 4.640 0.006 0.000 0.214 186 D C 1.243 177.605 176.300 0.103 0.000 1.063 186 D CA 0.284 54.334 54.000 0.083 0.000 0.847 186 D CB -0.218 40.628 40.800 0.077 0.000 0.933 186 D HN 0.106 nan 8.370 nan 0.000 0.513 187 Q N 0.695 120.562 119.800 0.112 0.000 2.369 187 Q HA -0.065 4.279 4.340 0.006 0.000 0.206 187 Q C 0.208 176.268 176.000 0.100 0.000 0.963 187 Q CA 0.456 56.329 55.803 0.118 0.000 0.894 187 Q CB -0.203 28.606 28.738 0.117 0.000 0.965 187 Q HN 0.270 nan 8.270 nan 0.000 0.475 188 E N 0.996 121.266 120.200 0.118 0.000 2.360 188 E HA -0.217 4.136 4.350 0.006 0.000 0.238 188 E C -0.372 176.336 176.600 0.180 0.000 1.186 188 E CA 0.610 57.138 56.400 0.213 0.000 0.719 188 E CB -1.825 28.000 29.700 0.208 0.000 1.236 188 E HN 0.572 nan 8.360 nan 0.000 0.386 189 E N -0.058 120.184 120.200 0.069 0.000 2.384 189 E HA 0.222 4.575 4.350 0.006 0.000 0.266 189 E C -0.502 176.125 176.600 0.044 0.000 1.012 189 E CA -0.086 56.334 56.400 0.033 0.000 0.901 189 E CB 0.786 30.498 29.700 0.020 0.000 0.967 189 E HN -0.017 nan 8.360 nan 0.000 0.435 190 V N 5.911 125.839 119.914 0.023 0.000 2.444 190 V HA 0.233 4.356 4.120 0.006 0.000 0.294 190 V C -0.689 175.396 176.094 -0.015 0.000 1.022 190 V CA -0.814 61.484 62.300 -0.003 0.000 0.850 190 V CB 1.532 33.309 31.823 -0.076 0.000 0.992 190 V HN 0.557 nan 8.190 nan 0.000 0.426 191 L N 7.151 128.371 121.223 -0.004 0.000 2.275 191 L HA 0.631 4.974 4.340 0.006 0.000 0.288 191 L C -0.447 176.418 176.870 -0.007 0.000 1.046 191 L CA 0.250 55.091 54.840 0.001 0.000 0.805 191 L CB 1.060 43.111 42.059 -0.013 0.000 1.193 191 L HN 0.513 nan 8.230 nan 0.000 0.426 192 I N 7.453 128.007 120.570 -0.026 0.000 2.354 192 I HA 0.418 4.591 4.170 0.006 0.000 0.292 192 I C -2.075 173.959 176.117 -0.138 0.000 0.989 192 I CA -1.911 59.355 61.300 -0.055 0.000 1.188 192 I CB 1.743 39.725 38.000 -0.030 0.000 1.342 192 I HN 0.513 nan 8.210 nan 0.000 0.457 193 P HA 0.070 nan 4.420 nan 0.000 0.275 193 P C 0.725 177.600 177.300 -0.708 0.000 1.228 193 P CA -0.184 62.458 63.100 -0.763 0.000 0.786 193 P CB 1.145 32.156 31.700 -1.149 0.000 0.927 194 G N 1.645 110.004 108.800 -0.735 0.000 2.625 194 G HA2 -0.212 3.751 3.960 0.006 0.000 0.214 194 G HA3 -0.212 3.751 3.960 0.006 0.000 0.214 194 G C 0.797 175.584 174.900 -0.188 0.000 1.132 194 G CA 0.266 45.182 45.100 -0.308 0.000 0.782 194 G HN 0.658 nan 8.290 nan 0.000 0.538 195 Y N -0.452 119.730 120.300 -0.197 0.000 2.461 195 Y HA 0.454 5.008 4.550 0.006 0.000 0.277 195 Y C 0.774 176.570 175.900 -0.173 0.000 1.182 195 Y CA -1.440 56.560 58.100 -0.166 0.000 1.276 195 Y CB -0.388 37.968 38.460 -0.174 0.000 1.087 195 Y HN 0.173 nan 8.280 nan 0.000 0.519 196 E N 1.549 121.590 120.200 -0.266 0.000 2.338 196 E HA 0.384 4.737 4.350 0.006 0.000 0.272 196 E C -1.059 175.252 176.600 -0.482 0.000 1.029 196 E CA -0.478 55.733 56.400 -0.316 0.000 0.872 196 E CB 0.983 30.463 29.700 -0.366 0.000 1.015 196 E HN 0.142 nan 8.360 nan 0.000 0.417 197 V N 5.108 124.729 119.914 -0.489 0.000 2.483 197 V HA 0.222 4.346 4.120 0.006 0.000 0.295 197 V C -1.066 174.622 176.094 -0.677 0.000 1.035 197 V CA -0.651 61.366 62.300 -0.472 0.000 0.896 197 V CB 0.974 32.673 31.823 -0.205 0.000 0.986 197 V HN 0.585 nan 8.190 nan 0.000 0.447 198 Y N 3.249 123.496 120.300 -0.087 0.000 2.417 198 Y HA 0.349 4.903 4.550 0.007 0.000 0.336 198 Y C 1.276 177.137 175.900 -0.065 0.000 0.961 198 Y CA -0.574 57.477 58.100 -0.082 0.000 1.215 198 Y CB 1.205 39.590 38.460 -0.126 0.000 1.120 198 Y HN 0.622 nan 8.280 nan 0.000 0.499 199 Q N 1.739 121.560 119.800 0.036 0.000 2.378 199 Q HA -0.045 4.298 4.340 0.006 0.000 0.205 199 Q C 0.350 176.370 176.000 0.034 0.000 0.954 199 Q CA 0.759 56.577 55.803 0.024 0.000 0.901 199 Q CB 0.509 29.250 28.738 0.005 0.000 0.981 199 Q HN 0.421 nan 8.270 nan 0.000 0.483 200 K N 0.987 121.415 120.400 0.045 0.000 2.358 200 K HA 0.418 4.741 4.320 0.006 0.000 0.260 200 K C -1.658 174.933 176.600 -0.015 0.000 0.956 200 K CA -0.374 55.925 56.287 0.019 0.000 0.834 200 K CB 1.575 34.090 32.500 0.025 0.000 1.102 200 K HN -0.203 nan 8.250 nan 0.000 0.431 201 V N 4.767 124.630 119.914 -0.086 0.000 2.483 201 V HA 0.491 4.615 4.120 0.006 0.000 0.297 201 V C -0.745 175.252 176.094 -0.161 0.000 1.027 201 V CA -0.875 61.290 62.300 -0.225 0.000 0.855 201 V CB 1.583 33.014 31.823 -0.654 0.000 0.995 201 V HN 0.765 nan 8.190 nan 0.000 0.424 202 R N 2.436 122.904 120.500 -0.054 0.000 2.514 202 R HA 0.611 4.955 4.340 0.006 0.000 0.296 202 R C -0.852 175.515 176.300 0.111 0.000 1.012 202 R CA -0.277 55.833 56.100 0.017 0.000 0.897 202 R CB 1.933 32.226 30.300 -0.013 0.000 1.184 202 R HN 0.726 nan 8.270 nan 0.000 0.440 203 T N 3.625 118.235 114.554 0.092 0.000 2.845 203 T HA 0.205 4.559 4.350 0.006 0.000 0.288 203 T C -0.817 173.951 174.700 0.113 0.000 0.980 203 T CA -0.269 61.904 62.100 0.122 0.000 1.071 203 T CB 1.320 70.263 68.868 0.125 0.000 0.941 203 T HN 0.534 nan 8.240 nan 0.000 0.487 204 Q N 2.039 121.931 119.800 0.154 0.000 2.292 204 Q HA 0.520 4.863 4.340 0.006 0.000 0.270 204 Q C 0.277 176.325 176.000 0.080 0.000 1.024 204 Q CA -0.285 55.592 55.803 0.123 0.000 0.768 204 Q CB 1.117 30.003 28.738 0.246 0.000 1.250 204 Q HN 0.999 nan 8.270 nan 0.000 0.447 205 G N 2.089 110.882 108.800 -0.013 0.000 2.645 205 G HA2 -0.364 3.599 3.960 0.006 0.000 0.246 205 G HA3 -0.364 3.599 3.960 0.006 0.000 0.246 205 G C -0.212 174.631 174.900 -0.095 0.000 1.322 205 G CA 0.377 45.438 45.100 -0.066 0.000 0.898 205 G HN 0.769 nan 8.290 nan 0.000 0.573 206 Y N 1.235 121.584 120.300 0.081 0.000 2.519 206 Y HA 0.124 4.676 4.550 0.004 0.000 0.287 206 Y C 2.146 178.110 175.900 0.106 0.000 1.128 206 Y CA 1.302 59.455 58.100 0.088 0.000 1.282 206 Y CB 0.264 38.767 38.460 0.072 0.000 1.027 206 Y HN 0.606 nan 8.280 nan 0.000 0.551 207 N N -1.436 117.405 118.700 0.236 0.000 2.390 207 N HA 0.092 4.836 4.740 0.006 0.000 0.259 207 N C -1.124 174.454 175.510 0.112 0.000 1.395 207 N CA -0.196 52.969 53.050 0.192 0.000 0.852 207 N CB -0.229 38.398 38.487 0.234 0.000 1.371 207 N HN 0.064 nan 8.380 nan 0.000 0.491 208 E N 0.831 121.071 120.200 0.067 0.000 2.210 208 E HA 0.491 4.844 4.350 0.006 0.000 0.266 208 E C -0.776 175.796 176.600 -0.047 0.000 0.883 208 E CA -0.659 55.722 56.400 -0.031 0.000 0.761 208 E CB 2.405 32.129 29.700 0.040 0.000 1.156 208 E HN 0.171 nan 8.360 nan 0.000 0.412 209 I N 3.094 123.533 120.570 -0.219 0.000 2.478 209 I HA 0.310 4.483 4.170 0.006 0.000 0.287 209 I C -1.047 174.979 176.117 -0.151 0.000 1.042 209 I CA -0.746 60.488 61.300 -0.111 0.000 1.067 209 I CB 1.067 38.943 38.000 -0.207 0.000 1.233 209 I HN 0.372 nan 8.210 nan 0.000 0.431 210 F N 6.512 126.435 119.950 -0.045 0.000 2.410 210 F HA 0.499 5.028 4.527 0.004 0.000 0.349 210 F C -0.043 175.703 175.800 -0.090 0.000 1.117 210 F CA -0.463 57.510 58.000 -0.046 0.000 1.104 210 F CB 1.087 40.065 39.000 -0.037 0.000 1.122 210 F HN 0.146 nan 8.300 nan 0.000 0.483 211 L N 4.729 125.946 121.223 -0.010 0.000 2.319 211 L HA 0.474 4.817 4.340 0.006 0.000 0.281 211 L C -0.572 176.271 176.870 -0.045 0.000 1.005 211 L CA -0.422 54.328 54.840 -0.150 0.000 0.828 211 L CB 1.240 42.958 42.059 -0.568 0.000 1.227 211 L HN 0.597 nan 8.230 nan 0.000 0.415 212 D N 0.800 121.245 120.400 0.075 0.000 2.687 212 D HA 0.308 4.951 4.640 0.006 0.000 0.264 212 D C -0.140 176.249 176.300 0.148 0.000 1.091 212 D CA -0.505 53.564 54.000 0.114 0.000 1.123 212 D CB 2.084 42.929 40.800 0.074 0.000 1.407 212 D HN 0.358 nan 8.370 nan 0.000 0.591 213 S N 0.890 116.646 115.700 0.093 0.000 3.524 213 S HA -0.108 4.365 4.470 0.006 0.000 0.377 213 S C -2.435 172.193 174.600 0.047 0.000 0.949 213 S CA -0.167 58.067 58.200 0.056 0.000 1.264 213 S CB -1.262 61.958 63.200 0.033 0.000 0.918 213 S HN 0.288 nan 8.310 nan 0.000 0.517 214 P HA 0.345 nan 4.420 nan 0.000 0.269 214 P C -0.213 177.032 177.300 -0.091 0.000 1.209 214 P CA 0.096 63.160 63.100 -0.060 0.000 0.776 214 P CB 0.734 32.446 31.700 0.020 0.000 0.876 215 K N 1.423 121.727 120.400 -0.160 0.000 2.557 215 K HA 0.343 4.667 4.320 0.006 0.000 0.261 215 K C -1.025 175.512 176.600 -0.104 0.000 0.932 215 K CA -0.836 55.391 56.287 -0.100 0.000 0.829 215 K CB 2.320 34.773 32.500 -0.077 0.000 1.358 215 K HN 0.306 nan 8.250 nan 0.000 0.430 216 R N 3.018 123.487 120.500 -0.051 0.000 2.349 216 R HA 0.349 4.692 4.340 0.006 0.000 0.299 216 R C -0.935 175.347 176.300 -0.030 0.000 1.027 216 R CA -0.165 55.927 56.100 -0.014 0.000 0.958 216 R CB 0.890 31.206 30.300 0.027 0.000 1.047 216 R HN 0.579 nan 8.270 nan 0.000 0.468 217 K N 2.546 122.929 120.400 -0.029 0.000 2.512 217 K HA 0.273 4.597 4.320 0.006 0.000 0.263 217 K C -1.012 175.546 176.600 -0.071 0.000 0.966 217 K CA -1.043 55.214 56.287 -0.050 0.000 0.851 217 K CB 2.263 34.730 32.500 -0.054 0.000 1.395 217 K HN 0.421 nan 8.250 nan 0.000 0.440 218 K N 0.790 121.138 120.400 -0.086 0.000 2.494 218 K HA 0.077 4.401 4.320 0.006 0.000 0.273 218 K C -0.013 176.510 176.600 -0.128 0.000 0.970 218 K CA 0.253 56.469 56.287 -0.119 0.000 0.963 218 K CB 0.438 32.876 32.500 -0.103 0.000 0.913 218 K HN 0.343 nan 8.250 nan 0.000 0.502 219 S N 0.700 116.294 115.700 -0.176 0.000 2.713 219 S HA 0.123 4.596 4.470 0.006 0.000 0.283 219 S C 0.837 175.333 174.600 -0.173 0.000 1.161 219 S CA -0.830 57.267 58.200 -0.171 0.000 0.999 219 S CB 1.045 64.097 63.200 -0.247 0.000 1.039 219 S HN 0.600 nan 8.310 nan 0.000 0.548 220 N N -0.705 117.889 118.700 -0.176 0.000 2.270 220 N HA 0.018 4.762 4.740 0.006 0.000 0.181 220 N C -0.693 174.563 175.510 -0.424 0.000 1.016 220 N CA 0.903 53.784 53.050 -0.283 0.000 0.870 220 N CB 0.040 38.344 38.487 -0.304 0.000 0.979 220 N HN 0.453 nan 8.380 nan 0.000 0.431 221 Y N -0.074 120.087 120.300 -0.232 0.000 2.446 221 Y HA 0.454 5.007 4.550 0.006 0.000 0.338 221 Y C -0.472 175.216 175.900 -0.354 0.000 1.055 221 Y CA -1.128 56.810 58.100 -0.270 0.000 1.101 221 Y CB 1.586 39.827 38.460 -0.365 0.000 1.221 221 Y HN -0.164 nan 8.280 nan 0.000 0.460 222 N N 0.181 118.805 118.700 -0.127 0.000 2.478 222 N HA 0.286 5.030 4.740 0.006 0.000 0.291 222 N C -1.247 174.175 175.510 -0.147 0.000 1.090 222 N CA -0.449 52.475 53.050 -0.210 0.000 0.911 222 N CB 0.957 39.345 38.487 -0.164 0.000 1.546 222 N HN 0.716 nan 8.380 nan 0.000 0.500 223 c N 2.742 121.227 118.600 -0.191 0.000 4.268 223 c HA -0.165 4.409 4.570 0.006 0.000 0.299 223 c C 1.824 175.913 174.090 -0.001 0.000 1.429 223 c CA 0.281 56.601 56.329 -0.015 0.000 2.018 223 c CB -2.752 39.769 42.510 0.018 0.000 1.277 223 c HN 0.806 nan 8.230 nan 0.000 0.767 224 L N 0.034 121.228 121.223 -0.048 0.000 2.013 224 L HA -0.119 4.224 4.340 0.006 0.000 0.212 224 L C 1.854 178.578 176.870 -0.243 0.000 1.073 224 L CA 2.328 57.070 54.840 -0.164 0.000 0.753 224 L CB -0.419 41.458 42.059 -0.303 0.000 0.890 224 L HN 0.569 nan 8.230 nan 0.000 0.432 225 Y N -0.754 119.651 120.300 0.174 0.000 2.532 225 Y HA 0.294 4.847 4.550 0.006 0.000 0.283 225 Y C 1.508 177.442 175.900 0.057 0.000 1.181 225 Y CA -0.138 58.029 58.100 0.112 0.000 1.256 225 Y CB -0.905 37.631 38.460 0.126 0.000 1.112 225 Y HN 0.214 nan 8.280 nan 0.000 0.521 226 S N 0.000 115.784 115.700 0.140 0.000 2.498 226 S HA 0.000 4.473 4.470 0.006 0.000 0.327 226 S CA 0.000 58.236 58.200 0.060 0.000 1.107 226 S CB 0.000 63.228 63.200 0.046 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517