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 3boh_1_A DATA FIRST_RESID 10 DATA SEQUENCE SHMSLTPDQI VAALQERGWQ AEIVTEFSLL NEMVDVDPQG ILKCVDGRGS DATA SEQUENCE DNTQFCGPKM PGGIYAIAHN RGVTTLEGLK QITKEVASKG HVPSVHGDHS DATA SEQUENCE SDMLGCGFFK LWVTGRFDDM GYPRPQFDAD QGAKAVENAG GVIEMHHGSH DATA SEQUENCE AEKVVYINLV ENKTLEPDED DQRFIVDGWA AGKFGLDVPK FLIAAAATVE DATA SEQUENCE MLGGPKKAKI VIP 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.479 174.600 -0.202 0.000 1.055 10 S CA 0.000 58.108 58.200 -0.153 0.000 1.107 10 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 11 H N 1.456 120.526 119.070 0.001 0.000 2.683 11 H HA 0.287 4.894 4.556 0.085 0.000 0.339 11 H C 0.908 176.241 175.328 0.009 0.000 1.081 11 H CA -0.291 55.761 56.048 0.007 0.000 1.432 11 H CB 0.730 30.496 29.762 0.007 0.000 1.462 11 H HN 0.519 nan 8.280 nan 0.000 0.557 12 M N 1.713 121.384 119.600 0.119 0.000 2.394 12 M HA -0.175 4.356 4.480 0.085 0.000 0.264 12 M C 1.898 178.249 176.300 0.086 0.000 1.073 12 M CA 1.137 56.487 55.300 0.083 0.000 1.111 12 M CB -0.896 31.752 32.600 0.080 0.000 1.401 12 M HN 0.859 nan 8.290 nan 0.000 0.448 13 S N -0.068 115.694 115.700 0.103 0.000 2.426 13 S HA -0.249 4.272 4.470 0.085 0.000 0.246 13 S C 0.409 175.034 174.600 0.042 0.000 1.339 13 S CA 1.250 59.488 58.200 0.064 0.000 1.672 13 S CB -1.990 61.242 63.200 0.053 0.000 2.267 13 S HN 0.550 nan 8.310 nan 0.000 0.708 14 L N 2.578 123.829 121.223 0.046 0.000 2.307 14 L HA 0.551 4.942 4.340 0.085 0.000 0.282 14 L C 0.996 177.888 176.870 0.037 0.000 1.051 14 L CA -0.187 54.673 54.840 0.034 0.000 0.804 14 L CB 1.561 43.639 42.059 0.031 0.000 1.197 14 L HN 0.507 nan 8.230 nan 0.000 0.431 15 T N -0.775 113.795 114.554 0.028 0.000 2.874 15 T HA 0.270 4.671 4.350 0.085 0.000 0.281 15 T C -1.979 172.739 174.700 0.030 0.000 0.994 15 T CA -1.746 60.372 62.100 0.030 0.000 1.015 15 T CB 1.462 70.344 68.868 0.024 0.000 1.028 15 T HN 0.298 nan 8.240 nan 0.000 0.523 16 P HA -0.085 nan 4.420 nan 0.000 0.215 16 P C 1.118 178.433 177.300 0.024 0.000 1.153 16 P CA 1.014 64.136 63.100 0.036 0.000 0.853 16 P CB 0.010 31.738 31.700 0.045 0.000 0.788 17 D N -0.958 119.456 120.400 0.022 0.000 2.178 17 D HA -0.155 4.536 4.640 0.085 0.000 0.201 17 D C 2.012 178.316 176.300 0.008 0.000 0.980 17 D CA 1.054 55.064 54.000 0.017 0.000 0.842 17 D CB -0.414 40.396 40.800 0.017 0.000 0.948 17 D HN 0.339 nan 8.370 nan 0.000 0.472 18 Q N 0.024 119.828 119.800 0.007 0.000 2.119 18 Q HA -0.054 4.337 4.340 0.085 0.000 0.201 18 Q C 2.451 178.443 176.000 -0.013 0.000 0.972 18 Q CA 0.637 56.440 55.803 0.000 0.000 0.847 18 Q CB 0.098 28.839 28.738 0.004 0.000 0.903 18 Q HN 0.353 nan 8.270 nan 0.000 0.433 19 I N -0.191 120.371 120.570 -0.013 0.000 2.202 19 I HA -0.255 3.966 4.170 0.085 0.000 0.242 19 I C 2.223 178.302 176.117 -0.063 0.000 1.091 19 I CA 0.804 62.080 61.300 -0.041 0.000 1.368 19 I CB -0.303 37.682 38.000 -0.025 0.000 1.058 19 I HN 0.027 nan 8.210 nan 0.000 0.410 20 V N 1.183 121.079 119.914 -0.031 0.000 2.287 20 V HA -0.341 3.830 4.120 0.085 0.000 0.248 20 V C 2.733 178.814 176.094 -0.022 0.000 1.053 20 V CA 2.166 64.452 62.300 -0.022 0.000 1.027 20 V CB -1.004 30.823 31.823 0.008 0.000 0.646 20 V HN 0.517 nan 8.190 nan 0.000 0.447 21 A N -0.239 122.572 122.820 -0.015 0.000 1.902 21 A HA -0.112 4.259 4.320 0.085 0.000 0.217 21 A C 2.419 179.990 177.584 -0.021 0.000 1.181 21 A CA 2.096 54.128 52.037 -0.008 0.000 0.623 21 A CB -0.775 18.224 19.000 -0.002 0.000 0.818 21 A HN 0.585 nan 8.150 nan 0.000 0.443 22 A N -0.273 122.519 122.820 -0.046 0.000 1.902 22 A HA -0.024 4.347 4.320 0.085 0.000 0.217 22 A C 2.165 179.685 177.584 -0.106 0.000 1.181 22 A CA 1.483 53.482 52.037 -0.064 0.000 0.623 22 A CB -0.576 18.378 19.000 -0.076 0.000 0.818 22 A HN 0.474 nan 8.150 nan 0.000 0.443 23 L N -0.992 120.124 121.223 -0.178 0.000 2.093 23 L HA -0.228 4.163 4.340 0.085 0.000 0.208 23 L C 2.854 179.712 176.870 -0.019 0.000 1.085 23 L CA 1.430 56.082 54.840 -0.313 0.000 0.755 23 L CB -0.621 41.153 42.059 -0.475 0.000 0.904 23 L HN 0.476 nan 8.230 nan 0.000 0.435 24 Q N -0.267 119.553 119.800 0.033 0.000 2.124 24 Q HA -0.258 4.133 4.340 0.085 0.000 0.202 24 Q C 2.058 178.110 176.000 0.087 0.000 0.977 24 Q CA 1.489 57.349 55.803 0.095 0.000 0.850 24 Q CB -0.082 28.693 28.738 0.061 0.000 0.901 24 Q HN 0.293 nan 8.270 nan 0.000 0.429 25 E N 1.145 121.373 120.200 0.047 0.000 2.204 25 E HA -0.142 4.259 4.350 0.085 0.000 0.195 25 E C 1.120 177.764 176.600 0.072 0.000 0.990 25 E CA 1.064 57.490 56.400 0.045 0.000 0.821 25 E CB 0.109 29.822 29.700 0.020 0.000 0.750 25 E HN 0.166 nan 8.360 nan 0.000 0.477 26 R N -1.297 119.267 120.500 0.107 0.000 2.320 26 R HA 0.203 4.594 4.340 0.085 0.000 0.211 26 R C 0.891 177.359 176.300 0.281 0.000 0.931 26 R CA 0.543 56.754 56.100 0.185 0.000 1.071 26 R CB 0.317 30.733 30.300 0.194 0.000 1.025 26 R HN 0.269 nan 8.270 nan 0.000 0.495 27 G N 0.013 108.949 108.800 0.226 0.000 2.141 27 G HA2 -0.215 3.796 3.960 0.085 0.000 0.231 27 G HA3 -0.215 3.796 3.960 0.085 0.000 0.231 27 G C -0.405 174.604 174.900 0.182 0.000 0.984 27 G CA -0.374 44.822 45.100 0.160 0.000 0.660 27 G HN 0.177 nan 8.290 nan 0.000 0.525 28 W N 0.668 121.964 121.300 -0.006 0.000 2.253 28 W HA 0.652 5.362 4.660 0.084 0.000 0.348 28 W C 0.724 177.239 176.519 -0.006 0.000 1.229 28 W CA -0.552 56.788 57.345 -0.008 0.000 1.335 28 W CB 0.593 30.047 29.460 -0.009 0.000 1.165 28 W HN 0.246 nan 8.180 nan 0.000 0.631 29 Q N 1.609 121.545 119.800 0.227 0.000 2.257 29 Q HA 0.663 5.054 4.340 0.085 0.000 0.255 29 Q C -1.091 175.028 176.000 0.198 0.000 0.920 29 Q CA -0.410 55.478 55.803 0.141 0.000 0.927 29 Q CB 1.204 29.982 28.738 0.067 0.000 1.229 29 Q HN 0.550 nan 8.270 nan 0.000 0.433 30 A N 3.927 126.829 122.820 0.137 0.000 2.520 30 A HA 0.650 5.021 4.320 0.085 0.000 0.298 30 A C -1.533 176.089 177.584 0.064 0.000 1.051 30 A CA -0.648 51.456 52.037 0.110 0.000 0.690 30 A CB 1.679 20.730 19.000 0.085 0.000 1.281 30 A HN 0.914 nan 8.150 nan 0.000 0.402 31 E N 1.216 121.446 120.200 0.051 0.000 2.445 31 E HA 0.716 5.117 4.350 0.085 0.000 0.279 31 E C -1.590 175.039 176.600 0.049 0.000 1.018 31 E CA -0.868 55.559 56.400 0.045 0.000 0.816 31 E CB 1.453 31.178 29.700 0.043 0.000 1.356 31 E HN 0.487 nan 8.360 nan 0.000 0.462 32 I N 1.547 122.149 120.570 0.054 0.000 2.412 32 I HA 0.440 4.661 4.170 0.085 0.000 0.296 32 I C -0.207 175.958 176.117 0.080 0.000 0.987 32 I CA -1.146 60.194 61.300 0.066 0.000 1.180 32 I CB 1.774 39.809 38.000 0.059 0.000 1.340 32 I HN 0.497 nan 8.210 nan 0.000 0.455 33 V N 1.474 121.451 119.914 0.104 0.000 2.962 33 V HA 0.700 4.871 4.120 0.085 0.000 0.313 33 V C -0.062 176.105 176.094 0.121 0.000 1.099 33 V CA -0.610 61.762 62.300 0.119 0.000 0.971 33 V CB 1.633 33.547 31.823 0.153 0.000 1.028 33 V HN 0.810 nan 8.190 nan 0.000 0.430 34 T N -1.346 113.283 114.554 0.125 0.000 2.922 34 T HA 0.388 4.789 4.350 0.085 0.000 0.285 34 T C 0.836 175.604 174.700 0.114 0.000 1.005 34 T CA 0.409 62.587 62.100 0.130 0.000 1.061 34 T CB 1.641 70.615 68.868 0.176 0.000 1.007 34 T HN 1.036 nan 8.240 nan 0.000 0.502 35 E N 0.568 120.830 120.200 0.102 0.000 2.118 35 E HA -0.186 4.215 4.350 0.085 0.000 0.195 35 E C 1.477 178.106 176.600 0.048 0.000 0.992 35 E CA 0.972 57.409 56.400 0.060 0.000 0.804 35 E CB -0.231 29.501 29.700 0.052 0.000 0.741 35 E HN 0.746 nan 8.360 nan 0.000 0.458 36 F N 1.831 121.790 119.950 0.014 0.000 2.126 36 F HA -0.230 4.348 4.527 0.086 0.000 0.299 36 F C 2.502 178.312 175.800 0.015 0.000 1.096 36 F CA 2.019 60.025 58.000 0.010 0.000 1.255 36 F CB -0.636 38.371 39.000 0.011 0.000 0.997 36 F HN 0.103 nan 8.300 nan 0.000 0.479 37 S N -0.212 115.433 115.700 -0.092 0.000 2.469 37 S HA -0.119 4.402 4.470 0.085 0.000 0.238 37 S C 1.430 175.914 174.600 -0.192 0.000 0.998 37 S CA 1.328 59.438 58.200 -0.149 0.000 0.957 37 S CB -0.772 62.458 63.200 0.050 0.000 0.764 37 S HN 0.478 nan 8.310 nan 0.000 0.514 38 L N 0.538 121.662 121.223 -0.165 0.000 3.014 38 L HA 0.412 4.803 4.340 0.085 0.000 0.263 38 L C 1.520 178.290 176.870 -0.168 0.000 1.207 38 L CA -0.148 54.606 54.840 -0.143 0.000 1.017 38 L CB -0.007 41.992 42.059 -0.101 0.000 1.360 38 L HN 0.220 nan 8.230 nan 0.000 0.560 39 L N 0.446 121.521 121.223 -0.246 0.000 2.051 39 L HA -0.281 4.110 4.340 0.085 0.000 0.214 39 L C 2.006 178.793 176.870 -0.138 0.000 1.076 39 L CA 1.552 56.276 54.840 -0.193 0.000 0.758 39 L CB -0.204 41.695 42.059 -0.266 0.000 0.890 39 L HN 0.573 nan 8.230 nan 0.000 0.433 40 N N -0.674 117.937 118.700 -0.148 0.000 2.409 40 N HA -0.121 4.670 4.740 0.085 0.000 0.179 40 N C 1.580 177.035 175.510 -0.093 0.000 1.032 40 N CA 0.819 53.807 53.050 -0.104 0.000 0.898 40 N CB 0.095 38.524 38.487 -0.097 0.000 0.971 40 N HN 0.488 nan 8.380 nan 0.000 0.441 41 E N -0.011 120.125 120.200 -0.107 0.000 2.140 41 E HA 0.120 4.521 4.350 0.085 0.000 0.191 41 E C 0.435 176.977 176.600 -0.097 0.000 0.973 41 E CA 0.181 56.516 56.400 -0.107 0.000 0.829 41 E CB 0.282 29.898 29.700 -0.140 0.000 0.781 41 E HN 0.265 nan 8.360 nan 0.000 0.466 42 M N 1.355 120.901 119.600 -0.091 0.000 2.240 42 M HA 0.162 4.693 4.480 0.085 0.000 0.333 42 M C -0.160 176.116 176.300 -0.041 0.000 1.110 42 M CA 0.076 55.339 55.300 -0.062 0.000 1.173 42 M CB 1.418 33.984 32.600 -0.056 0.000 1.458 42 M HN -0.113 nan 8.290 nan 0.000 0.458 43 V N 2.066 121.971 119.914 -0.015 0.000 2.925 43 V HA 0.330 4.501 4.120 0.085 0.000 0.311 43 V C -1.071 175.031 176.094 0.013 0.000 1.104 43 V CA -0.841 61.458 62.300 -0.002 0.000 0.954 43 V CB 2.397 34.227 31.823 0.011 0.000 1.022 43 V HN 0.789 nan 8.190 nan 0.000 0.427 44 D N 3.240 123.643 120.400 0.005 0.000 2.414 44 D HA 0.212 4.903 4.640 0.085 0.000 0.242 44 D C 0.025 176.354 176.300 0.050 0.000 1.129 44 D CA 0.242 54.243 54.000 0.001 0.000 0.885 44 D CB 1.730 42.524 40.800 -0.010 0.000 1.198 44 D HN 0.347 nan 8.370 nan 0.000 0.437 45 V N 2.480 122.439 119.914 0.075 0.000 2.585 45 V HA -0.056 4.115 4.120 0.085 0.000 0.296 45 V C 0.530 176.704 176.094 0.133 0.000 1.035 45 V CA 0.203 62.603 62.300 0.166 0.000 1.084 45 V CB 1.103 33.106 31.823 0.299 0.000 0.953 45 V HN 0.459 nan 8.190 nan 0.000 0.483 46 D N 6.443 126.930 120.400 0.145 0.000 2.280 46 D HA 0.338 5.029 4.640 0.085 0.000 0.236 46 D C -1.731 174.640 176.300 0.118 0.000 1.082 46 D CA -2.246 51.818 54.000 0.107 0.000 0.834 46 D CB 2.239 43.101 40.800 0.103 0.000 1.100 46 D HN 0.183 nan 8.370 nan 0.000 0.486 47 P HA -0.118 nan 4.420 nan 0.000 0.218 47 P C 0.631 177.960 177.300 0.047 0.000 1.146 47 P CA 1.169 64.283 63.100 0.023 0.000 0.813 47 P CB 0.322 32.007 31.700 -0.025 0.000 0.778 48 Q N -1.101 118.728 119.800 0.048 0.000 2.444 48 Q HA 0.155 4.546 4.340 0.085 0.000 0.206 48 Q C 1.171 177.193 176.000 0.037 0.000 0.948 48 Q CA 0.158 55.981 55.803 0.034 0.000 0.946 48 Q CB -0.211 28.540 28.738 0.022 0.000 1.027 48 Q HN 0.168 nan 8.270 nan 0.000 0.513 49 G N 0.974 109.820 108.800 0.076 0.000 2.420 49 G HA2 0.458 4.469 3.960 0.085 0.000 0.284 49 G HA3 0.458 4.469 3.960 0.085 0.000 0.284 49 G C -0.062 174.880 174.900 0.070 0.000 1.177 49 G CA -0.730 44.409 45.100 0.065 0.000 0.841 49 G HN 0.319 nan 8.290 nan 0.000 0.527 50 I N -0.157 120.421 120.570 0.013 0.000 2.575 50 I HA 0.402 4.623 4.170 0.085 0.000 0.285 50 I C 0.067 176.194 176.117 0.016 0.000 1.085 50 I CA -0.759 60.548 61.300 0.011 0.000 1.403 50 I CB 1.192 39.173 38.000 -0.032 0.000 1.409 50 I HN 0.293 nan 8.210 nan 0.000 0.557 51 L N 6.898 128.118 121.223 -0.006 0.000 2.315 51 L HA 0.381 4.772 4.340 0.085 0.000 0.283 51 L C -0.097 176.736 176.870 -0.063 0.000 1.089 51 L CA -0.129 54.661 54.840 -0.084 0.000 0.833 51 L CB 0.026 41.989 42.059 -0.160 0.000 1.170 51 L HN 0.882 nan 8.230 nan 0.000 0.442 52 K N 3.620 123.997 120.400 -0.037 0.000 2.372 52 K HA 0.448 4.819 4.320 0.085 0.000 0.251 52 K C -0.834 175.779 176.600 0.022 0.000 1.055 52 K CA -0.957 55.334 56.287 0.007 0.000 0.879 52 K CB 1.001 33.516 32.500 0.025 0.000 1.384 52 K HN 0.441 nan 8.250 nan 0.000 0.465 53 C N 1.029 120.376 119.300 0.078 0.000 2.700 53 C HA 0.086 4.597 4.460 0.085 0.000 0.397 53 C C 2.103 177.138 174.990 0.075 0.000 1.301 53 C CA -0.015 59.053 59.018 0.084 0.000 2.219 53 C CB 0.083 27.932 27.740 0.181 0.000 2.699 53 C HN 0.621 nan 8.230 nan 0.000 0.669 54 V N 1.369 121.340 119.914 0.095 0.000 3.305 54 V HA 0.047 4.218 4.120 0.085 0.000 0.269 54 V C 1.036 177.337 176.094 0.345 0.000 1.157 54 V CA 1.110 63.521 62.300 0.185 0.000 1.157 54 V CB -1.084 30.819 31.823 0.133 0.000 0.772 54 V HN 0.912 nan 8.190 nan 0.000 0.498 55 D N 2.054 122.610 120.400 0.261 0.000 2.648 55 D HA -0.000 4.691 4.640 0.085 0.000 0.229 55 D C 1.254 177.583 176.300 0.048 0.000 1.119 55 D CA 1.331 55.446 54.000 0.191 0.000 0.850 55 D CB 1.416 42.084 40.800 -0.221 0.000 1.169 55 D HN 0.378 nan 8.370 nan 0.000 0.489 56 G N 4.121 112.856 108.800 -0.108 0.000 3.042 56 G HA2 -0.014 3.997 3.960 0.085 0.000 0.212 56 G HA3 -0.014 3.997 3.960 0.085 0.000 0.212 56 G C 0.867 175.703 174.900 -0.107 0.000 1.166 56 G CA -0.209 44.811 45.100 -0.133 0.000 0.767 56 G HN 0.378 nan 8.290 nan 0.000 0.546 57 R N -0.322 120.107 120.500 -0.119 0.000 2.583 57 R HA 0.458 4.849 4.340 0.085 0.000 0.268 57 R C 0.984 177.232 176.300 -0.088 0.000 1.101 57 R CA -0.087 55.932 56.100 -0.135 0.000 1.180 57 R CB 0.526 30.678 30.300 -0.246 0.000 1.128 57 R HN 0.132 nan 8.270 nan 0.000 0.568 58 G N -0.163 108.469 108.800 -0.280 0.000 2.606 58 G HA2 0.342 4.353 3.960 0.085 0.000 0.252 58 G HA3 0.342 4.353 3.960 0.085 0.000 0.252 58 G C -0.417 174.164 174.900 -0.532 0.000 1.206 58 G CA -0.106 44.804 45.100 -0.316 0.000 0.861 58 G HN 0.592 nan 8.290 nan 0.000 0.561 59 S N -1.506 114.044 115.700 -0.250 0.000 2.757 59 S HA 0.389 4.911 4.470 0.085 0.000 0.285 59 S C -0.292 174.310 174.600 0.004 0.000 1.196 59 S CA 0.070 58.114 58.200 -0.259 0.000 0.856 59 S CB 1.488 64.218 63.200 -0.783 0.000 1.212 59 S HN 0.578 nan 8.310 nan 0.000 0.516 60 D N 0.025 120.408 120.400 -0.028 0.000 2.336 60 D HA 0.180 4.871 4.640 0.085 0.000 0.228 60 D C 0.163 176.428 176.300 -0.057 0.000 1.120 60 D CA -0.286 53.725 54.000 0.019 0.000 0.839 60 D CB -0.832 39.999 40.800 0.053 0.000 0.932 60 D HN 0.379 nan 8.370 nan 0.000 0.509 61 N N 0.554 119.183 118.700 -0.118 0.000 2.458 61 N HA 0.019 4.810 4.740 0.085 0.000 0.258 61 N C 0.631 175.904 175.510 -0.394 0.000 1.219 61 N CA 0.618 53.534 53.050 -0.223 0.000 0.902 61 N CB 0.898 39.254 38.487 -0.218 0.000 1.076 61 N HN 0.145 nan 8.380 nan 0.000 0.455 62 T N -0.532 113.704 114.554 -0.530 0.000 3.058 62 T HA 0.188 4.589 4.350 0.085 0.000 0.278 62 T C -0.051 174.142 174.700 -0.845 0.000 0.974 62 T CA -0.192 61.510 62.100 -0.663 0.000 0.893 62 T CB -0.141 68.588 68.868 -0.232 0.000 1.138 62 T HN 0.518 nan 8.240 nan 0.000 0.529 63 Q N 1.331 120.664 119.800 -0.777 0.000 2.571 63 Q HA 0.502 4.893 4.340 0.085 0.000 0.243 63 Q C -1.143 174.623 176.000 -0.390 0.000 1.055 63 Q CA -0.577 54.965 55.803 -0.435 0.000 0.815 63 Q CB 0.551 29.162 28.738 -0.212 0.000 1.151 63 Q HN 0.461 nan 8.270 nan 0.000 0.519 64 F N -0.910 119.051 119.950 0.018 0.000 2.368 64 F HA 0.185 4.764 4.527 0.086 0.000 0.308 64 F C 1.155 176.979 175.800 0.040 0.000 1.198 64 F CA -0.770 57.243 58.000 0.022 0.000 1.130 64 F CB 0.861 39.869 39.000 0.014 0.000 1.300 64 F HN 0.478 nan 8.300 nan 0.000 0.537 65 C N 1.380 120.853 119.300 0.289 0.000 4.432 65 C HA -0.072 4.439 4.460 0.085 0.000 0.294 65 C C 0.727 175.825 174.990 0.179 0.000 1.398 65 C CA -0.127 59.003 59.018 0.188 0.000 1.988 65 C CB -2.727 25.108 27.740 0.158 0.000 1.251 65 C HN 1.152 nan 8.230 nan 0.000 0.791 66 G N 0.132 109.029 108.800 0.162 0.000 2.491 66 G HA2 0.693 4.704 3.960 0.085 0.000 0.327 66 G HA3 0.693 4.704 3.960 0.085 0.000 0.327 66 G C -2.510 172.454 174.900 0.106 0.000 1.189 66 G CA -0.997 44.195 45.100 0.153 0.000 0.956 66 G HN 0.210 nan 8.290 nan 0.000 0.491 67 P HA 0.221 nan 4.420 nan 0.000 0.272 67 P C -0.795 176.450 177.300 -0.092 0.000 1.223 67 P CA -0.255 62.798 63.100 -0.079 0.000 0.784 67 P CB 0.651 32.124 31.700 -0.378 0.000 0.923 68 K N 3.120 123.476 120.400 -0.073 0.000 2.307 68 K HA 0.593 4.964 4.320 0.085 0.000 0.263 68 K C -0.228 176.339 176.600 -0.056 0.000 0.973 68 K CA -0.138 56.130 56.287 -0.032 0.000 0.846 68 K CB 1.448 33.974 32.500 0.043 0.000 1.100 68 K HN 0.547 nan 8.250 nan 0.000 0.438 69 M N 2.469 122.029 119.600 -0.067 0.000 2.484 69 M HA 0.324 4.855 4.480 0.085 0.000 0.289 69 M C -2.625 173.560 176.300 -0.193 0.000 1.206 69 M CA -2.159 53.106 55.300 -0.058 0.000 0.892 69 M CB 2.788 35.357 32.600 -0.053 0.000 1.712 69 M HN 0.077 nan 8.290 nan 0.000 0.462 70 P HA 0.059 nan 4.420 nan 0.000 0.260 70 P C 0.692 177.533 177.300 -0.766 0.000 1.185 70 P CA 1.240 63.912 63.100 -0.714 0.000 0.763 70 P CB 0.225 31.174 31.700 -1.252 0.000 0.776 71 G N 2.864 111.559 108.800 -0.174 0.000 2.153 71 G HA2 -0.072 3.939 3.960 0.085 0.000 0.252 71 G HA3 -0.072 3.939 3.960 0.085 0.000 0.252 71 G C 0.750 175.756 174.900 0.178 0.000 0.994 71 G CA 0.402 45.647 45.100 0.242 0.000 0.698 71 G HN 0.963 nan 8.290 nan 0.000 0.521 72 G N 0.142 108.960 108.800 0.031 0.000 2.556 72 G HA2 -0.240 3.771 3.960 0.085 0.000 0.283 72 G HA3 -0.240 3.771 3.960 0.085 0.000 0.283 72 G C 1.315 176.146 174.900 -0.115 0.000 1.177 72 G CA 1.796 46.875 45.100 -0.036 0.000 0.978 72 G HN 1.853 nan 8.290 nan 0.000 0.554 73 I N -1.985 118.481 120.570 -0.173 0.000 2.916 73 I HA 0.049 4.270 4.170 0.085 0.000 0.267 73 I C 2.249 178.346 176.117 -0.033 0.000 1.263 73 I CA 1.686 62.876 61.300 -0.184 0.000 1.471 73 I CB -0.372 37.505 38.000 -0.205 0.000 1.089 73 I HN 0.420 nan 8.210 nan 0.000 0.468 74 Y N 2.192 122.557 120.300 0.109 0.000 2.333 74 Y HA -0.094 4.504 4.550 0.080 0.000 0.290 74 Y C 2.846 178.811 175.900 0.108 0.000 1.144 74 Y CA 0.711 58.990 58.100 0.297 0.000 1.228 74 Y CB -0.886 37.925 38.460 0.585 0.000 0.985 74 Y HN 0.300 nan 8.280 nan 0.000 0.542 75 A N 0.023 122.844 122.820 0.003 0.000 1.940 75 A HA -0.172 4.199 4.320 0.085 0.000 0.219 75 A C 2.286 179.889 177.584 0.031 0.000 1.176 75 A CA 1.762 53.697 52.037 -0.171 0.000 0.631 75 A CB -0.951 17.943 19.000 -0.177 0.000 0.814 75 A HN 0.466 nan 8.150 nan 0.000 0.446 76 I N -0.587 119.984 120.570 0.003 0.000 2.233 76 I HA -0.205 4.016 4.170 0.085 0.000 0.243 76 I C 2.966 179.141 176.117 0.098 0.000 1.093 76 I CA 0.947 62.245 61.300 -0.002 0.000 1.380 76 I CB -0.340 37.573 38.000 -0.145 0.000 1.067 76 I HN 0.337 nan 8.210 nan 0.000 0.413 77 A N 0.128 123.062 122.820 0.191 0.000 1.902 77 A HA -0.282 4.089 4.320 0.085 0.000 0.217 77 A C 2.364 180.088 177.584 0.234 0.000 1.181 77 A CA 1.754 53.979 52.037 0.313 0.000 0.623 77 A CB -1.113 18.235 19.000 0.579 0.000 0.818 77 A HN 0.536 nan 8.150 nan 0.000 0.443 78 H N 0.205 119.165 119.070 -0.184 0.000 2.319 78 H HA -0.159 4.449 4.556 0.086 0.000 0.299 78 H C 2.098 177.348 175.328 -0.129 0.000 1.092 78 H CA 1.832 57.472 56.048 -0.680 0.000 1.302 78 H CB -0.269 28.821 29.762 -1.120 0.000 1.373 78 H HN 0.570 nan 8.280 nan 0.000 0.497 79 N N 0.880 119.591 118.700 0.020 0.000 2.188 79 N HA -0.127 4.664 4.740 0.085 0.000 0.184 79 N C 1.802 177.345 175.510 0.055 0.000 1.018 79 N CA 0.731 53.843 53.050 0.103 0.000 0.858 79 N CB -0.085 38.509 38.487 0.178 0.000 0.989 79 N HN 0.435 nan 8.380 nan 0.000 0.426 80 R N -0.530 120.013 120.500 0.072 0.000 2.275 80 R HA 0.079 4.470 4.340 0.085 0.000 0.199 80 R C 0.918 177.267 176.300 0.083 0.000 0.989 80 R CA 0.568 56.712 56.100 0.074 0.000 1.016 80 R CB 0.069 30.429 30.300 0.100 0.000 0.918 80 R HN 0.304 nan 8.270 nan 0.000 0.473 81 G N 1.150 110.016 108.800 0.110 0.000 2.176 81 G HA2 -0.233 3.778 3.960 0.085 0.000 0.252 81 G HA3 -0.233 3.778 3.960 0.085 0.000 0.252 81 G C -0.056 174.978 174.900 0.223 0.000 1.024 81 G CA -0.033 45.160 45.100 0.157 0.000 0.755 81 G HN 0.139 nan 8.290 nan 0.000 0.507 82 V N 1.212 121.298 119.914 0.287 0.000 2.385 82 V HA 0.575 4.746 4.120 0.085 0.000 0.269 82 V C 1.363 177.714 176.094 0.430 0.000 1.043 82 V CA 0.828 63.307 62.300 0.298 0.000 0.906 82 V CB 1.289 33.273 31.823 0.270 0.000 0.995 82 V HN 0.776 nan 8.190 nan 0.000 0.467 83 T N -0.517 114.229 114.554 0.320 0.000 3.091 83 T HA 0.143 4.544 4.350 0.085 0.000 0.277 83 T C 0.539 175.440 174.700 0.335 0.000 0.996 83 T CA 0.257 62.518 62.100 0.268 0.000 0.897 83 T CB 0.124 69.047 68.868 0.093 0.000 1.109 83 T HN 0.684 nan 8.240 nan 0.000 0.534 84 T N -0.310 114.444 114.554 0.333 0.000 2.943 84 T HA 0.637 5.038 4.350 0.085 0.000 0.284 84 T C 1.274 176.103 174.700 0.216 0.000 1.015 84 T CA -0.992 61.280 62.100 0.287 0.000 1.042 84 T CB 1.435 70.398 68.868 0.158 0.000 1.055 84 T HN 0.044 nan 8.240 nan 0.000 0.500 85 L N 0.208 121.478 121.223 0.078 0.000 2.083 85 L HA -0.036 4.356 4.340 0.085 0.000 0.209 85 L C 2.896 179.727 176.870 -0.065 0.000 1.083 85 L CA 1.501 56.242 54.840 -0.165 0.000 0.752 85 L CB -0.514 41.456 42.059 -0.148 0.000 0.899 85 L HN 0.782 nan 8.230 nan 0.000 0.433 86 E N 0.716 120.921 120.200 0.007 0.000 2.110 86 E HA -0.154 4.247 4.350 0.085 0.000 0.193 86 E C 2.093 178.715 176.600 0.037 0.000 0.988 86 E CA 1.493 57.903 56.400 0.017 0.000 0.804 86 E CB -0.387 29.332 29.700 0.032 0.000 0.745 86 E HN 0.319 nan 8.360 nan 0.000 0.458 87 G N 0.484 109.330 108.800 0.076 0.000 2.408 87 G HA2 -0.212 3.799 3.960 0.085 0.000 0.217 87 G HA3 -0.212 3.799 3.960 0.085 0.000 0.217 87 G C 1.495 176.456 174.900 0.102 0.000 1.150 87 G CA 0.812 45.975 45.100 0.105 0.000 0.776 87 G HN 0.356 nan 8.290 nan 0.000 0.542 88 L N 0.915 122.188 121.223 0.083 0.000 2.056 88 L HA 0.083 4.474 4.340 0.085 0.000 0.207 88 L C 2.646 179.512 176.870 -0.007 0.000 1.078 88 L CA 2.371 57.242 54.840 0.053 0.000 0.749 88 L CB -0.478 41.537 42.059 -0.072 0.000 0.901 88 L HN 0.265 nan 8.230 nan 0.000 0.433 89 K N -1.310 119.073 120.400 -0.028 0.000 2.057 89 K HA -0.211 4.160 4.320 0.085 0.000 0.207 89 K C 2.026 178.626 176.600 0.000 0.000 1.049 89 K CA 1.455 57.725 56.287 -0.028 0.000 0.931 89 K CB -0.101 32.382 32.500 -0.028 0.000 0.714 89 K HN 0.367 nan 8.250 nan 0.000 0.440 90 Q N 0.720 120.533 119.800 0.022 0.000 2.124 90 Q HA -0.111 4.280 4.340 0.085 0.000 0.202 90 Q C 2.207 178.234 176.000 0.045 0.000 0.977 90 Q CA 1.318 57.142 55.803 0.036 0.000 0.850 90 Q CB -0.197 28.570 28.738 0.048 0.000 0.901 90 Q HN 0.477 nan 8.270 nan 0.000 0.429 91 I N 0.327 120.926 120.570 0.048 0.000 2.252 91 I HA -0.242 3.979 4.170 0.085 0.000 0.245 91 I C 2.089 178.213 176.117 0.012 0.000 1.102 91 I CA 1.166 62.492 61.300 0.043 0.000 1.385 91 I CB -0.412 37.617 38.000 0.050 0.000 1.064 91 I HN 0.160 nan 8.210 nan 0.000 0.414 92 T N 0.953 115.501 114.554 -0.009 0.000 2.652 92 T HA -0.214 4.187 4.350 0.085 0.000 0.267 92 T C 1.885 176.589 174.700 0.006 0.000 1.039 92 T CA 1.462 63.545 62.100 -0.028 0.000 1.153 92 T CB -0.185 68.654 68.868 -0.047 0.000 0.863 92 T HN 0.330 nan 8.240 nan 0.000 0.428 93 K N 0.721 121.131 120.400 0.017 0.000 2.097 93 K HA -0.079 4.292 4.320 0.085 0.000 0.205 93 K C 2.439 179.073 176.600 0.057 0.000 1.050 93 K CA 1.040 57.344 56.287 0.029 0.000 0.938 93 K CB -0.111 32.403 32.500 0.023 0.000 0.718 93 K HN 0.476 nan 8.250 nan 0.000 0.442 94 E N 1.077 121.324 120.200 0.078 0.000 2.051 94 E HA -0.170 4.231 4.350 0.085 0.000 0.192 94 E C 1.953 178.676 176.600 0.205 0.000 0.991 94 E CA 1.074 57.551 56.400 0.129 0.000 0.799 94 E CB 0.156 29.948 29.700 0.152 0.000 0.748 94 E HN 0.017 nan 8.360 nan 0.000 0.449 95 V N 1.408 121.440 119.914 0.195 0.000 2.295 95 V HA -0.272 3.899 4.120 0.085 0.000 0.246 95 V C 2.535 178.762 176.094 0.222 0.000 1.049 95 V CA 1.849 64.313 62.300 0.274 0.000 1.024 95 V CB -0.834 31.021 31.823 0.053 0.000 0.648 95 V HN 0.451 nan 8.190 nan 0.000 0.447 96 A N 0.658 123.549 122.820 0.117 0.000 1.940 96 A HA -0.226 4.145 4.320 0.085 0.000 0.219 96 A C 2.481 180.100 177.584 0.059 0.000 1.176 96 A CA 2.322 54.405 52.037 0.076 0.000 0.631 96 A CB -0.766 18.258 19.000 0.041 0.000 0.814 96 A HN 0.709 nan 8.150 nan 0.000 0.446 97 S N -0.975 114.764 115.700 0.065 0.000 2.555 97 S HA 0.023 4.544 4.470 0.085 0.000 0.230 97 S C 1.122 175.736 174.600 0.024 0.000 0.978 97 S CA 1.055 59.277 58.200 0.037 0.000 0.934 97 S CB -0.191 63.032 63.200 0.039 0.000 0.766 97 S HN 0.553 nan 8.310 nan 0.000 0.533 98 K N 0.651 121.086 120.400 0.058 0.000 2.593 98 K HA 0.372 4.743 4.320 0.085 0.000 0.208 98 K C 0.691 177.213 176.600 -0.131 0.000 1.051 98 K CA 0.204 56.490 56.287 -0.002 0.000 1.111 98 K CB 0.389 32.899 32.500 0.016 0.000 0.849 98 K HN 0.440 nan 8.250 nan 0.000 0.479 99 G N 1.811 110.508 108.800 -0.172 0.000 2.132 99 G HA2 -0.188 3.823 3.960 0.085 0.000 0.228 99 G HA3 -0.188 3.823 3.960 0.085 0.000 0.228 99 G C -0.416 174.121 174.900 -0.605 0.000 1.000 99 G CA -0.354 44.525 45.100 -0.368 0.000 0.693 99 G HN 0.432 nan 8.290 nan 0.000 0.515 100 H N -1.652 117.482 119.070 0.107 0.000 3.012 100 H HA 0.501 5.107 4.556 0.085 0.000 0.367 100 H C -0.657 174.703 175.328 0.054 0.000 1.211 100 H CA -0.594 55.511 56.048 0.095 0.000 1.139 100 H CB 1.892 31.734 29.762 0.133 0.000 1.838 100 H HN 0.145 nan 8.280 nan 0.000 0.550 101 V N 4.731 124.734 119.914 0.149 0.000 2.385 101 V HA 0.164 4.335 4.120 0.085 0.000 0.269 101 V C -1.899 174.221 176.094 0.045 0.000 1.043 101 V CA -1.421 60.918 62.300 0.065 0.000 0.906 101 V CB 0.988 32.827 31.823 0.026 0.000 0.995 101 V HN 0.514 nan 8.190 nan 0.000 0.467 102 P HA 0.218 nan 4.420 nan 0.000 0.271 102 P C -0.497 176.770 177.300 -0.055 0.000 1.216 102 P CA 0.155 63.236 63.100 -0.031 0.000 0.776 102 P CB 1.349 33.024 31.700 -0.041 0.000 0.881 103 S N 1.624 117.276 115.700 -0.079 0.000 2.579 103 S HA 0.747 5.268 4.470 0.085 0.000 0.272 103 S C -0.559 173.976 174.600 -0.107 0.000 1.141 103 S CA -0.645 57.511 58.200 -0.073 0.000 0.843 103 S CB 1.442 64.624 63.200 -0.030 0.000 1.122 103 S HN 0.454 nan 8.310 nan 0.000 0.468 104 V N -0.832 119.026 119.914 -0.093 0.000 3.167 104 V HA 0.998 5.169 4.120 0.085 0.000 0.310 104 V C -0.871 175.283 176.094 0.099 0.000 1.207 104 V CA -0.722 61.523 62.300 -0.093 0.000 1.059 104 V CB 0.897 32.493 31.823 -0.378 0.000 1.079 104 V HN 1.625 nan 8.190 nan 0.000 0.446 105 H N -0.808 118.310 119.070 0.080 0.000 2.990 105 H HA 0.957 5.560 4.556 0.078 0.000 0.336 105 H C -0.371 175.039 175.328 0.138 0.000 1.306 105 H CA -0.053 56.068 56.048 0.120 0.000 1.118 105 H CB 1.565 31.465 29.762 0.230 0.000 1.856 105 H HN 1.259 nan 8.280 nan 0.000 0.538 106 G N -0.513 108.367 108.800 0.133 0.000 3.021 106 G HA2 0.541 4.552 3.960 0.085 0.000 0.290 106 G HA3 0.541 4.552 3.960 0.085 0.000 0.290 106 G C -1.529 173.502 174.900 0.219 0.000 1.291 106 G CA -0.341 44.789 45.100 0.049 0.000 0.834 106 G HN 1.009 nan 8.290 nan 0.000 0.564 107 D N -3.787 116.662 120.400 0.082 0.000 2.626 107 D HA 0.311 5.002 4.640 0.085 0.000 0.278 107 D C 0.205 176.464 176.300 -0.068 0.000 1.211 107 D CA -0.650 53.335 54.000 -0.025 0.000 0.903 107 D CB 0.448 41.284 40.800 0.059 0.000 1.408 107 D HN 0.264 nan 8.370 nan 0.000 0.454 108 H N -0.378 118.772 119.070 0.133 0.000 2.462 108 H HA 0.105 4.676 4.556 0.026 0.000 0.292 108 H C 1.355 176.731 175.328 0.081 0.000 1.049 108 H CA 1.335 57.442 56.048 0.099 0.000 1.334 108 H CB 0.022 29.842 29.762 0.097 0.000 1.404 108 H HN 0.314 nan 8.280 nan 0.000 0.544 109 S N -0.078 115.727 115.700 0.175 0.000 2.414 109 S HA -0.013 4.508 4.470 0.085 0.000 0.227 109 S C 1.625 176.284 174.600 0.098 0.000 1.022 109 S CA 0.896 59.170 58.200 0.124 0.000 0.958 109 S CB 0.247 63.511 63.200 0.106 0.000 0.797 109 S HN 0.266 nan 8.310 nan 0.000 0.493 110 S N 0.444 116.200 115.700 0.094 0.000 2.819 110 S HA 0.221 4.742 4.470 0.085 0.000 0.249 110 S C -0.215 174.430 174.600 0.075 0.000 1.030 110 S CA -0.467 57.780 58.200 0.079 0.000 1.052 110 S CB 0.367 63.614 63.200 0.079 0.000 1.017 110 S HN 0.365 nan 8.310 nan 0.000 0.576 111 D N 1.501 121.950 120.400 0.082 0.000 3.528 111 D HA -0.197 4.494 4.640 0.085 0.000 0.163 111 D C 0.672 177.005 176.300 0.055 0.000 1.069 111 D CA 1.286 55.330 54.000 0.073 0.000 1.082 111 D CB -0.721 40.119 40.800 0.066 0.000 0.538 111 D HN 0.211 nan 8.370 nan 0.000 0.579 112 M N 0.140 119.767 119.600 0.044 0.000 2.619 112 M HA 0.103 4.634 4.480 0.085 0.000 0.251 112 M C 1.949 178.277 176.300 0.047 0.000 1.106 112 M CA 0.673 55.986 55.300 0.023 0.000 1.086 112 M CB -0.651 31.951 32.600 0.004 0.000 1.465 112 M HN 0.262 nan 8.290 nan 0.000 0.506 113 L N -0.644 120.623 121.223 0.072 0.000 2.611 113 L HA 0.130 4.521 4.340 0.085 0.000 0.229 113 L C 1.970 178.893 176.870 0.088 0.000 1.137 113 L CA -0.191 54.709 54.840 0.101 0.000 0.901 113 L CB -0.526 41.584 42.059 0.085 0.000 1.098 113 L HN 0.314 nan 8.230 nan 0.000 0.456 114 G N -0.803 108.037 108.800 0.067 0.000 2.559 114 G HA2 -0.212 3.799 3.960 0.085 0.000 0.216 114 G HA3 -0.212 3.799 3.960 0.085 0.000 0.216 114 G C 0.639 175.597 174.900 0.096 0.000 1.126 114 G CA -0.033 45.122 45.100 0.092 0.000 0.778 114 G HN 0.412 nan 8.290 nan 0.000 0.543 115 C N 1.311 120.593 119.300 -0.030 0.000 2.281 115 C HA 0.647 5.158 4.460 0.085 0.000 0.336 115 C C 2.169 177.264 174.990 0.176 0.000 1.217 115 C CA -0.281 58.707 59.018 -0.050 0.000 1.730 115 C CB 0.039 27.646 27.740 -0.223 0.000 2.338 115 C HN 0.298 nan 8.230 nan 0.000 0.521 116 G N 3.932 112.869 108.800 0.229 0.000 2.446 116 G HA2 -0.223 3.788 3.960 0.085 0.000 0.217 116 G HA3 -0.223 3.788 3.960 0.085 0.000 0.217 116 G C 1.169 176.155 174.900 0.144 0.000 1.168 116 G CA 1.125 46.311 45.100 0.144 0.000 0.771 116 G HN 0.808 nan 8.290 nan 0.000 0.551 117 F N 0.586 120.586 119.950 0.083 0.000 2.095 117 F HA -0.031 4.545 4.527 0.082 0.000 0.298 117 F C 2.177 178.042 175.800 0.108 0.000 1.104 117 F CA 1.652 59.690 58.000 0.064 0.000 1.232 117 F CB -0.371 38.651 39.000 0.036 0.000 0.987 117 F HN 0.133 nan 8.300 nan 0.000 0.475 118 F N 1.251 121.262 119.950 0.101 0.000 2.234 118 F HA -0.123 4.459 4.527 0.091 0.000 0.299 118 F C 2.504 178.245 175.800 -0.099 0.000 1.087 118 F CA 1.878 59.847 58.000 -0.052 0.000 1.340 118 F CB -0.579 38.377 39.000 -0.073 0.000 1.031 118 F HN -0.052 nan 8.300 nan 0.000 0.500 119 K N 0.495 120.883 120.400 -0.019 0.000 2.057 119 K HA -0.180 4.191 4.320 0.085 0.000 0.207 119 K C 2.082 178.553 176.600 -0.215 0.000 1.049 119 K CA 1.833 58.065 56.287 -0.091 0.000 0.931 119 K CB -0.387 32.109 32.500 -0.007 0.000 0.714 119 K HN 0.372 nan 8.250 nan 0.000 0.440 120 L N -0.402 120.689 121.223 -0.219 0.000 2.046 120 L HA -0.194 4.197 4.340 0.085 0.000 0.208 120 L C 2.513 179.242 176.870 -0.234 0.000 1.077 120 L CA 1.150 55.817 54.840 -0.288 0.000 0.747 120 L CB -0.589 41.231 42.059 -0.398 0.000 0.896 120 L HN 0.407 nan 8.230 nan 0.000 0.432 121 W N 0.060 121.051 121.300 -0.516 0.000 2.378 121 W HA -0.148 4.561 4.660 0.083 0.000 0.313 121 W C 2.442 178.632 176.519 -0.548 0.000 1.197 121 W CA 1.201 58.267 57.345 -0.466 0.000 1.304 121 W CB -0.718 28.270 29.460 -0.786 0.000 1.148 121 W HN -0.150 nan 8.180 nan 0.000 0.494 122 V N 1.299 120.706 119.914 -0.844 0.000 2.594 122 V HA -0.214 3.957 4.120 0.085 0.000 0.253 122 V C 2.113 177.945 176.094 -0.436 0.000 1.069 122 V CA 2.744 64.538 62.300 -0.843 0.000 1.082 122 V CB -0.930 30.345 31.823 -0.914 0.000 0.680 122 V HN 0.396 nan 8.190 nan 0.000 0.469 123 T N -3.138 111.231 114.554 -0.309 0.000 3.144 123 T HA 0.342 4.743 4.350 0.085 0.000 0.249 123 T C 1.353 175.958 174.700 -0.159 0.000 1.089 123 T CA 0.644 62.623 62.100 -0.201 0.000 0.989 123 T CB 0.354 69.126 68.868 -0.160 0.000 0.992 123 T HN 1.147 nan 8.240 nan 0.000 0.540 124 G N 2.087 110.801 108.800 -0.144 0.000 2.136 124 G HA2 -0.268 3.743 3.960 0.085 0.000 0.242 124 G HA3 -0.268 3.743 3.960 0.085 0.000 0.242 124 G C 1.027 175.886 174.900 -0.068 0.000 0.989 124 G CA 0.027 45.087 45.100 -0.065 0.000 0.682 124 G HN 0.424 nan 8.290 nan 0.000 0.522 125 R N -0.716 119.682 120.500 -0.171 0.000 2.285 125 R HA 0.145 4.536 4.340 0.085 0.000 0.213 125 R C 1.478 177.543 176.300 -0.392 0.000 1.068 125 R CA 0.767 56.676 56.100 -0.319 0.000 1.004 125 R CB -0.449 29.559 30.300 -0.487 0.000 0.873 125 R HN 0.534 nan 8.270 nan 0.000 0.467 126 F N 0.018 119.966 119.950 -0.003 0.000 2.678 126 F HA 0.135 4.712 4.527 0.083 0.000 0.305 126 F C 1.448 177.350 175.800 0.170 0.000 1.090 126 F CA -0.431 57.615 58.000 0.076 0.000 1.272 126 F CB 0.224 39.238 39.000 0.024 0.000 1.060 126 F HN -0.142 nan 8.300 nan 0.000 0.576 127 D N 0.735 121.272 120.400 0.228 0.000 2.126 127 D HA -0.213 4.478 4.640 0.085 0.000 0.190 127 D C 1.543 177.925 176.300 0.136 0.000 1.001 127 D CA 1.672 55.770 54.000 0.163 0.000 0.841 127 D CB -0.256 40.585 40.800 0.070 0.000 0.949 127 D HN 0.209 nan 8.370 nan 0.000 0.446 128 D N -0.534 119.925 120.400 0.099 0.000 2.378 128 D HA -0.043 4.648 4.640 0.085 0.000 0.222 128 D C 1.493 177.855 176.300 0.103 0.000 0.980 128 D CA 0.331 54.375 54.000 0.073 0.000 0.907 128 D CB -0.056 40.766 40.800 0.036 0.000 0.899 128 D HN 0.320 nan 8.370 nan 0.000 0.527 129 M N -1.172 118.548 119.600 0.200 0.000 2.431 129 M HA 0.177 4.708 4.480 0.085 0.000 0.237 129 M C 0.997 177.343 176.300 0.077 0.000 1.130 129 M CA 0.113 55.547 55.300 0.225 0.000 1.002 129 M CB 1.074 33.952 32.600 0.463 0.000 1.524 129 M HN 0.037 nan 8.290 nan 0.000 0.482 130 G N 0.063 108.888 108.800 0.042 0.000 2.141 130 G HA2 -0.259 3.752 3.960 0.085 0.000 0.231 130 G HA3 -0.259 3.752 3.960 0.085 0.000 0.231 130 G C -0.384 174.386 174.900 -0.217 0.000 0.984 130 G CA -0.465 44.567 45.100 -0.113 0.000 0.660 130 G HN 0.442 nan 8.290 nan 0.000 0.525 131 Y N 1.695 122.005 120.300 0.016 0.000 2.310 131 Y HA 0.527 5.129 4.550 0.087 0.000 0.326 131 Y C -1.255 174.710 175.900 0.107 0.000 1.151 131 Y CA -1.866 56.226 58.100 -0.013 0.000 1.195 131 Y CB 1.251 39.635 38.460 -0.127 0.000 1.210 131 Y HN 0.035 nan 8.280 nan 0.000 0.483 132 P HA 0.262 nan 4.420 nan 0.000 0.277 132 P C -0.826 176.642 177.300 0.280 0.000 1.240 132 P CA -0.570 62.650 63.100 0.200 0.000 0.798 132 P CB 1.220 33.010 31.700 0.149 0.000 0.979 133 R N 1.944 122.475 120.500 0.051 0.000 2.531 133 R HA 0.389 4.780 4.340 0.085 0.000 0.273 133 R C -2.027 173.981 176.300 -0.485 0.000 1.070 133 R CA -1.641 54.324 56.100 -0.225 0.000 1.112 133 R CB -0.188 29.971 30.300 -0.234 0.000 1.049 133 R HN 0.401 nan 8.270 nan 0.000 0.508 134 P HA 0.012 nan 4.420 nan 0.000 0.269 134 P C -0.695 176.159 177.300 -0.743 0.000 1.209 134 P CA 0.030 62.409 63.100 -1.201 0.000 0.776 134 P CB 0.527 31.035 31.700 -1.987 0.000 0.876 135 Q N 1.506 121.022 119.800 -0.472 0.000 2.237 135 Q HA 0.282 4.673 4.340 0.085 0.000 0.252 135 Q C -0.505 175.482 176.000 -0.021 0.000 0.877 135 Q CA -0.053 55.650 55.803 -0.166 0.000 1.011 135 Q CB -0.461 28.280 28.738 0.006 0.000 1.118 135 Q HN 0.505 nan 8.270 nan 0.000 0.458 136 F N -2.313 117.600 119.950 -0.062 0.000 2.713 136 F HA 0.502 5.079 4.527 0.082 0.000 0.311 136 F C -1.155 174.665 175.800 0.033 0.000 1.141 136 F CA -1.879 56.116 58.000 -0.008 0.000 0.939 136 F CB 0.722 39.731 39.000 0.015 0.000 1.325 136 F HN -0.148 nan 8.300 nan 0.000 0.453 137 D N 0.949 121.516 120.400 0.278 0.000 2.487 137 D HA 0.589 5.280 4.640 0.085 0.000 0.262 137 D C 1.041 177.527 176.300 0.310 0.000 1.130 137 D CA -0.261 53.879 54.000 0.233 0.000 1.038 137 D CB 0.979 41.852 40.800 0.123 0.000 1.142 137 D HN 0.820 nan 8.370 nan 0.000 0.575 138 A N 0.111 123.069 122.820 0.230 0.000 1.908 138 A HA -0.227 4.144 4.320 0.085 0.000 0.218 138 A C 1.644 179.208 177.584 -0.034 0.000 1.181 138 A CA 1.899 53.894 52.037 -0.070 0.000 0.627 138 A CB -0.857 18.172 19.000 0.048 0.000 0.818 138 A HN 0.640 nan 8.150 nan 0.000 0.445 139 D N -0.486 119.935 120.400 0.036 0.000 2.097 139 D HA -0.154 4.537 4.640 0.085 0.000 0.195 139 D C 2.193 178.502 176.300 0.014 0.000 0.989 139 D CA 1.541 55.554 54.000 0.021 0.000 0.827 139 D CB -0.457 40.363 40.800 0.032 0.000 0.966 139 D HN 0.647 nan 8.370 nan 0.000 0.456 140 Q N 0.271 120.102 119.800 0.052 0.000 2.084 140 Q HA -0.073 4.318 4.340 0.085 0.000 0.202 140 Q C 2.327 178.277 176.000 -0.083 0.000 0.978 140 Q CA 1.336 57.153 55.803 0.023 0.000 0.844 140 Q CB -0.288 28.511 28.738 0.102 0.000 0.898 140 Q HN 0.273 nan 8.270 nan 0.000 0.426 141 G N 0.801 109.560 108.800 -0.069 0.000 2.418 141 G HA2 -0.226 3.786 3.960 0.085 0.000 0.217 141 G HA3 -0.226 3.786 3.960 0.085 0.000 0.217 141 G C 1.509 176.323 174.900 -0.144 0.000 1.158 141 G CA 0.848 45.797 45.100 -0.252 0.000 0.771 141 G HN 0.417 nan 8.290 nan 0.000 0.545 142 A N 0.984 123.756 122.820 -0.080 0.000 1.902 142 A HA -0.015 4.356 4.320 0.085 0.000 0.217 142 A C 2.309 179.846 177.584 -0.078 0.000 1.181 142 A CA 2.019 54.009 52.037 -0.077 0.000 0.623 142 A CB -0.369 18.604 19.000 -0.045 0.000 0.818 142 A HN 0.389 nan 8.150 nan 0.000 0.443 143 K N -0.170 120.190 120.400 -0.066 0.000 2.063 143 K HA -0.073 4.298 4.320 0.085 0.000 0.208 143 K C 2.287 178.841 176.600 -0.076 0.000 1.048 143 K CA 1.233 57.487 56.287 -0.056 0.000 0.928 143 K CB -0.348 32.127 32.500 -0.040 0.000 0.713 143 K HN 0.442 nan 8.250 nan 0.000 0.442 144 A N 0.977 123.729 122.820 -0.114 0.000 1.898 144 A HA -0.109 4.262 4.320 0.085 0.000 0.216 144 A C 2.401 179.916 177.584 -0.115 0.000 1.181 144 A CA 1.347 53.309 52.037 -0.126 0.000 0.620 144 A CB -0.649 18.230 19.000 -0.201 0.000 0.819 144 A HN 0.070 nan 8.150 nan 0.000 0.442 145 V N -0.005 119.828 119.914 -0.136 0.000 2.343 145 V HA -0.268 3.903 4.120 0.085 0.000 0.247 145 V C 2.523 178.566 176.094 -0.086 0.000 1.051 145 V CA 2.360 64.584 62.300 -0.125 0.000 1.036 145 V CB -0.684 31.035 31.823 -0.174 0.000 0.654 145 V HN 0.783 nan 8.190 nan 0.000 0.451 146 E N 0.290 120.445 120.200 -0.074 0.000 2.077 146 E HA -0.233 4.168 4.350 0.085 0.000 0.193 146 E C 2.057 178.632 176.600 -0.042 0.000 0.989 146 E CA 1.371 57.741 56.400 -0.051 0.000 0.800 146 E CB -0.071 29.605 29.700 -0.040 0.000 0.746 146 E HN 0.574 nan 8.360 nan 0.000 0.452 147 N N 0.360 119.033 118.700 -0.045 0.000 2.223 147 N HA -0.132 4.659 4.740 0.085 0.000 0.185 147 N C 1.285 176.776 175.510 -0.032 0.000 1.016 147 N CA 1.252 54.281 53.050 -0.035 0.000 0.863 147 N CB -0.240 38.225 38.487 -0.037 0.000 0.983 147 N HN 0.208 nan 8.380 nan 0.000 0.429 148 A N -0.418 122.378 122.820 -0.040 0.000 2.238 148 A HA 0.431 4.802 4.320 0.085 0.000 0.208 148 A C 1.408 178.977 177.584 -0.026 0.000 1.177 148 A CA 0.780 52.798 52.037 -0.032 0.000 0.804 148 A CB -0.265 18.712 19.000 -0.037 0.000 0.823 148 A HN 0.331 nan 8.150 nan 0.000 0.482 149 G N -2.211 106.572 108.800 -0.028 0.000 2.163 149 G HA2 -0.000 4.011 3.960 0.085 0.000 0.213 149 G HA3 -0.000 4.011 3.960 0.085 0.000 0.213 149 G C 0.664 175.548 174.900 -0.027 0.000 0.991 149 G CA 0.112 45.199 45.100 -0.023 0.000 0.653 149 G HN 1.280 nan 8.290 nan 0.000 0.518 150 G N -1.070 107.707 108.800 -0.040 0.000 2.580 150 G HA2 0.638 4.649 3.960 0.085 0.000 0.278 150 G HA3 0.638 4.649 3.960 0.085 0.000 0.278 150 G C -0.112 174.761 174.900 -0.044 0.000 1.212 150 G CA 0.039 45.111 45.100 -0.047 0.000 0.939 150 G HN 0.891 nan 8.290 nan 0.000 0.513 151 V N 0.779 120.666 119.914 -0.045 0.000 2.547 151 V HA 0.329 4.500 4.120 0.085 0.000 0.299 151 V C -0.375 175.698 176.094 -0.034 0.000 1.040 151 V CA -0.710 61.566 62.300 -0.039 0.000 0.913 151 V CB 1.642 33.439 31.823 -0.042 0.000 0.992 151 V HN 0.432 nan 8.190 nan 0.000 0.449 152 I N 3.963 124.521 120.570 -0.021 0.000 2.330 152 I HA 0.389 4.610 4.170 0.085 0.000 0.286 152 I C 0.283 176.411 176.117 0.019 0.000 1.025 152 I CA -0.264 61.036 61.300 -0.000 0.000 1.197 152 I CB 1.077 39.076 38.000 -0.001 0.000 1.358 152 I HN 0.762 nan 8.210 nan 0.000 0.467 153 E N 7.123 127.352 120.200 0.050 0.000 2.319 153 E HA 0.480 4.881 4.350 0.085 0.000 0.268 153 E C -1.140 175.506 176.600 0.077 0.000 1.050 153 E CA -0.570 55.843 56.400 0.022 0.000 0.878 153 E CB 1.128 30.823 29.700 -0.009 0.000 1.066 153 E HN 0.321 nan 8.360 nan 0.000 0.406 154 M N 3.333 122.919 119.600 -0.023 0.000 2.204 154 M HA 0.263 4.794 4.480 0.085 0.000 0.293 154 M C -1.198 174.990 176.300 -0.186 0.000 0.994 154 M CA -0.678 54.600 55.300 -0.036 0.000 0.925 154 M CB 1.214 33.761 32.600 -0.089 0.000 1.577 154 M HN 0.594 nan 8.290 nan 0.000 0.439 155 H N 1.149 120.124 119.070 -0.157 0.000 2.509 155 H HA 0.628 5.233 4.556 0.080 0.000 0.359 155 H C -0.277 174.928 175.328 -0.204 0.000 1.253 155 H CA 0.209 56.133 56.048 -0.207 0.000 1.373 155 H CB 0.778 30.407 29.762 -0.221 0.000 1.555 155 H HN 0.658 nan 8.280 nan 0.000 0.586 156 H N -2.210 116.895 119.070 0.058 0.000 2.946 156 H HA 0.630 5.232 4.556 0.077 0.000 0.365 156 H C 0.267 175.627 175.328 0.053 0.000 1.197 156 H CA -0.982 55.130 56.048 0.107 0.000 1.131 156 H CB 0.954 30.840 29.762 0.207 0.000 1.849 156 H HN 0.946 nan 8.280 nan 0.000 0.555 157 G N 0.002 108.933 108.800 0.219 0.000 2.760 157 G HA2 -0.041 3.970 3.960 0.085 0.000 0.246 157 G HA3 -0.041 3.970 3.960 0.085 0.000 0.246 157 G C -0.776 174.124 174.900 0.000 0.000 1.359 157 G CA -0.342 44.827 45.100 0.114 0.000 0.861 157 G HN 0.850 nan 8.290 nan 0.000 0.541 158 S N 0.266 115.963 115.700 -0.006 0.000 2.608 158 S HA 0.585 5.106 4.470 0.085 0.000 0.291 158 S C 0.123 174.685 174.600 -0.063 0.000 1.146 158 S CA -0.718 57.475 58.200 -0.012 0.000 1.043 158 S CB 1.002 64.224 63.200 0.037 0.000 1.037 158 S HN 0.604 nan 8.310 nan 0.000 0.520 159 H N 1.214 120.276 119.070 -0.013 0.000 2.886 159 H HA 0.261 4.869 4.556 0.087 0.000 0.329 159 H C 0.330 175.617 175.328 -0.068 0.000 1.044 159 H CA 0.254 56.268 56.048 -0.057 0.000 1.456 159 H CB 0.751 30.503 29.762 -0.017 0.000 1.464 159 H HN 0.729 nan 8.280 nan 0.000 0.573 160 A N 3.899 126.715 122.820 -0.007 0.000 2.543 160 A HA 0.139 4.510 4.320 0.085 0.000 0.279 160 A C 0.201 177.734 177.584 -0.084 0.000 0.917 160 A CA -0.515 51.504 52.037 -0.030 0.000 1.036 160 A CB 0.176 19.160 19.000 -0.026 0.000 1.227 160 A HN 0.594 nan 8.150 nan 0.000 0.503 161 E N 0.815 120.904 120.200 -0.184 0.000 2.452 161 E HA 0.137 4.538 4.350 0.085 0.000 0.261 161 E C 0.658 177.194 176.600 -0.107 0.000 0.987 161 E CA 0.528 56.764 56.400 -0.275 0.000 0.926 161 E CB 0.625 29.840 29.700 -0.809 0.000 0.934 161 E HN 0.411 nan 8.360 nan 0.000 0.452 162 K N 0.998 121.363 120.400 -0.058 0.000 2.367 162 K HA 0.265 4.636 4.320 0.085 0.000 0.195 162 K C -0.100 176.494 176.600 -0.008 0.000 1.060 162 K CA -0.007 56.266 56.287 -0.022 0.000 1.022 162 K CB 1.077 33.571 32.500 -0.010 0.000 0.894 162 K HN 0.249 nan 8.250 nan 0.000 0.540 163 V N 0.235 120.158 119.914 0.014 0.000 3.258 163 V HA 0.333 4.504 4.120 0.085 0.000 0.299 163 V C -1.923 174.231 176.094 0.101 0.000 1.376 163 V CA -0.920 61.383 62.300 0.004 0.000 1.063 163 V CB 2.467 34.217 31.823 -0.122 0.000 1.103 163 V HN -0.261 nan 8.190 nan 0.000 0.451 164 V N 3.901 123.880 119.914 0.109 0.000 2.409 164 V HA 0.523 4.694 4.120 0.085 0.000 0.291 164 V C -1.271 174.859 176.094 0.060 0.000 1.020 164 V CA -0.556 61.886 62.300 0.236 0.000 0.848 164 V CB 1.493 33.544 31.823 0.380 0.000 0.990 164 V HN 0.756 nan 8.190 nan 0.000 0.430 165 Y N 4.665 125.076 120.300 0.185 0.000 2.328 165 Y HA 0.567 5.167 4.550 0.084 0.000 0.337 165 Y C 0.351 176.327 175.900 0.127 0.000 1.008 165 Y CA -0.509 57.675 58.100 0.140 0.000 1.129 165 Y CB 1.514 40.047 38.460 0.121 0.000 1.185 165 Y HN 0.468 nan 8.280 nan 0.000 0.476 166 I N 4.116 124.827 120.570 0.237 0.000 2.337 166 I HA 0.161 4.382 4.170 0.085 0.000 0.285 166 I C -0.453 175.791 176.117 0.212 0.000 1.041 166 I CA -0.616 60.790 61.300 0.176 0.000 1.199 166 I CB 0.652 38.705 38.000 0.089 0.000 1.370 166 I HN 0.560 nan 8.210 nan 0.000 0.470 167 N N 6.909 125.753 118.700 0.240 0.000 2.422 167 N HA 0.295 5.086 4.740 0.085 0.000 0.264 167 N C 0.156 175.870 175.510 0.340 0.000 1.063 167 N CA -0.148 53.066 53.050 0.273 0.000 0.959 167 N CB 1.002 39.668 38.487 0.297 0.000 1.087 167 N HN 0.552 nan 8.380 nan 0.000 0.483 168 L N 2.487 123.872 121.223 0.270 0.000 2.693 168 L HA 0.297 4.688 4.340 0.085 0.000 0.235 168 L C -0.102 176.884 176.870 0.193 0.000 1.127 168 L CA -0.219 54.781 54.840 0.268 0.000 0.914 168 L CB 0.410 42.568 42.059 0.165 0.000 1.193 168 L HN 0.309 nan 8.230 nan 0.000 0.502 169 V N 1.356 121.340 119.914 0.117 0.000 2.415 169 V HA 0.028 4.199 4.120 0.085 0.000 0.267 169 V C 0.699 176.488 176.094 -0.510 0.000 1.042 169 V CA -0.350 61.894 62.300 -0.094 0.000 1.000 169 V CB 0.353 32.139 31.823 -0.061 0.000 1.015 169 V HN 0.274 nan 8.190 nan 0.000 0.478 170 E N 5.137 125.008 120.200 -0.547 0.000 2.502 170 E HA -0.031 4.370 4.350 0.085 0.000 0.261 170 E C 0.590 176.489 176.600 -1.168 0.000 0.974 170 E CA 0.174 55.985 56.400 -0.982 0.000 0.936 170 E CB 0.063 29.515 29.700 -0.414 0.000 0.926 170 E HN 0.721 nan 8.360 nan 0.000 0.459 171 N N 2.163 119.702 118.700 -1.935 0.000 2.708 171 N HA -0.209 4.582 4.740 0.085 0.000 0.249 171 N C -1.051 174.180 175.510 -0.465 0.000 1.097 171 N CA 1.353 53.813 53.050 -0.984 0.000 0.710 171 N CB -0.781 37.443 38.487 -0.439 0.000 1.032 171 N HN 0.444 nan 8.380 nan 0.000 0.551 172 K N -1.088 119.045 120.400 -0.446 0.000 2.509 172 K HA 0.669 5.040 4.320 0.085 0.000 0.266 172 K C -0.111 176.593 176.600 0.173 0.000 0.987 172 K CA -0.554 55.684 56.287 -0.082 0.000 0.868 172 K CB 2.819 35.247 32.500 -0.119 0.000 1.421 172 K HN 0.016 nan 8.250 nan 0.000 0.444 173 T N 0.076 114.727 114.554 0.162 0.000 2.671 173 T HA 0.629 5.030 4.350 0.085 0.000 0.300 173 T C -1.829 172.921 174.700 0.083 0.000 1.238 173 T CA -0.670 61.552 62.100 0.204 0.000 1.020 173 T CB 0.955 69.964 68.868 0.236 0.000 1.503 173 T HN 0.376 nan 8.240 nan 0.000 0.497 174 L N 1.834 123.091 121.223 0.057 0.000 2.370 174 L HA 0.649 5.040 4.340 0.085 0.000 0.266 174 L C -0.297 176.579 176.870 0.010 0.000 1.002 174 L CA -1.052 53.772 54.840 -0.025 0.000 0.818 174 L CB 2.085 44.069 42.059 -0.124 0.000 1.325 174 L HN 0.603 nan 8.230 nan 0.000 0.418 175 E N 1.623 121.815 120.200 -0.014 0.000 2.227 175 E HA 0.450 4.851 4.350 0.085 0.000 0.268 175 E C -2.394 174.206 176.600 -0.000 0.000 0.990 175 E CA -1.869 54.536 56.400 0.008 0.000 0.856 175 E CB 1.275 30.959 29.700 -0.027 0.000 1.159 175 E HN 0.259 nan 8.360 nan 0.000 0.401 176 P HA 0.091 nan 4.420 nan 0.000 0.272 176 P C -0.633 176.658 177.300 -0.015 0.000 1.223 176 P CA 0.099 63.206 63.100 0.013 0.000 0.784 176 P CB 0.527 32.246 31.700 0.033 0.000 0.923 177 D N 1.345 121.734 120.400 -0.018 0.000 2.421 177 D HA 0.029 4.720 4.640 0.085 0.000 0.254 177 D C 0.891 177.179 176.300 -0.021 0.000 1.238 177 D CA -0.305 53.682 54.000 -0.022 0.000 0.919 177 D CB 0.852 41.641 40.800 -0.018 0.000 1.152 177 D HN 0.436 nan 8.370 nan 0.000 0.552 178 E N 1.748 121.939 120.200 -0.016 0.000 2.267 178 E HA -0.176 4.225 4.350 0.085 0.000 0.197 178 E C 0.126 176.722 176.600 -0.007 0.000 0.998 178 E CA 0.952 57.341 56.400 -0.017 0.000 0.830 178 E CB 0.226 29.933 29.700 0.013 0.000 0.751 178 E HN 0.286 nan 8.360 nan 0.000 0.491 179 D N 0.439 120.838 120.400 -0.001 0.000 2.360 179 D HA 0.009 4.700 4.640 0.085 0.000 0.210 179 D C -0.086 176.212 176.300 -0.004 0.000 1.047 179 D CA 0.450 54.451 54.000 0.001 0.000 0.854 179 D CB 0.407 41.211 40.800 0.005 0.000 0.936 179 D HN 0.086 nan 8.370 nan 0.000 0.514 180 D N 1.106 121.502 120.400 -0.007 0.000 2.714 180 D HA 0.054 4.745 4.640 0.085 0.000 0.264 180 D C -0.503 175.797 176.300 -0.001 0.000 1.231 180 D CA -0.288 53.712 54.000 0.000 0.000 0.802 180 D CB 0.245 41.050 40.800 0.008 0.000 1.319 180 D HN -0.142 nan 8.370 nan 0.000 0.528 181 Q N 1.591 121.376 119.800 -0.025 0.000 2.394 181 Q HA 0.448 4.839 4.340 0.085 0.000 0.248 181 Q C 0.417 176.390 176.000 -0.046 0.000 0.992 181 Q CA -0.197 55.573 55.803 -0.054 0.000 0.888 181 Q CB 1.410 30.083 28.738 -0.108 0.000 1.257 181 Q HN 0.351 nan 8.270 nan 0.000 0.462 182 R N 0.618 121.087 120.500 -0.052 0.000 2.663 182 R HA 0.373 4.764 4.340 0.085 0.000 0.267 182 R C -1.779 174.521 176.300 -0.000 0.000 1.038 182 R CA -0.700 55.414 56.100 0.023 0.000 0.886 182 R CB 0.324 30.776 30.300 0.254 0.000 1.249 182 R HN 0.402 nan 8.270 nan 0.000 0.463 183 F N 1.456 121.495 119.950 0.148 0.000 2.396 183 F HA 0.527 5.104 4.527 0.083 0.000 0.343 183 F C 0.667 176.573 175.800 0.177 0.000 1.104 183 F CA -0.574 57.504 58.000 0.131 0.000 1.161 183 F CB 1.042 40.107 39.000 0.109 0.000 1.146 183 F HN 0.289 nan 8.300 nan 0.000 0.522 184 I N 3.942 124.722 120.570 0.350 0.000 2.418 184 I HA 0.352 4.573 4.170 0.085 0.000 0.287 184 I C -1.227 175.005 176.117 0.192 0.000 1.008 184 I CA -0.793 60.667 61.300 0.267 0.000 1.104 184 I CB 1.752 39.862 38.000 0.183 0.000 1.264 184 I HN 0.109 nan 8.210 nan 0.000 0.438 185 V N 4.903 124.922 119.914 0.176 0.000 2.350 185 V HA 0.248 4.419 4.120 0.085 0.000 0.285 185 V C -0.423 175.744 176.094 0.121 0.000 1.014 185 V CA -0.678 61.689 62.300 0.111 0.000 0.831 185 V CB 1.558 33.420 31.823 0.064 0.000 1.000 185 V HN 0.578 nan 8.190 nan 0.000 0.433 186 D N 4.570 124.988 120.400 0.030 0.000 2.517 186 D HA 0.174 4.865 4.640 0.085 0.000 0.220 186 D C 1.379 177.512 176.300 -0.278 0.000 1.158 186 D CA 0.266 54.179 54.000 -0.146 0.000 0.992 186 D CB 1.609 42.169 40.800 -0.400 0.000 1.058 186 D HN 0.690 nan 8.370 nan 0.000 0.516 187 G N 2.107 110.911 108.800 0.005 0.000 2.442 187 G HA2 -0.262 3.749 3.960 0.085 0.000 0.219 187 G HA3 -0.262 3.749 3.960 0.085 0.000 0.219 187 G C 1.469 176.284 174.900 -0.142 0.000 1.141 187 G CA 0.204 45.320 45.100 0.027 0.000 0.763 187 G HN 0.608 nan 8.290 nan 0.000 0.554 188 W N 0.977 122.271 121.300 -0.009 0.000 2.364 188 W HA 0.135 4.846 4.660 0.086 0.000 0.281 188 W C 2.066 178.547 176.519 -0.063 0.000 1.219 188 W CA 0.942 58.268 57.345 -0.032 0.000 1.220 188 W CB -1.010 28.449 29.460 -0.002 0.000 1.127 188 W HN 0.302 nan 8.180 nan 0.000 0.556 189 A N 1.692 123.873 122.820 -1.066 0.000 2.015 189 A HA 0.120 4.491 4.320 0.085 0.000 0.219 189 A C 2.358 179.701 177.584 -0.403 0.000 1.163 189 A CA 2.342 53.836 52.037 -0.906 0.000 0.646 189 A CB -0.934 17.380 19.000 -1.142 0.000 0.806 189 A HN 0.334 nan 8.150 nan 0.000 0.448 190 A N -0.320 122.119 122.820 -0.635 0.000 1.930 190 A HA 0.152 4.523 4.320 0.085 0.000 0.217 190 A C 2.363 179.773 177.584 -0.291 0.000 1.175 190 A CA 1.781 53.386 52.037 -0.720 0.000 0.627 190 A CB -1.255 16.896 19.000 -1.415 0.000 0.815 190 A HN 0.655 nan 8.150 nan 0.000 0.443 191 G N -0.215 108.469 108.800 -0.194 0.000 2.418 191 G HA2 -0.271 3.740 3.960 0.085 0.000 0.217 191 G HA3 -0.271 3.740 3.960 0.085 0.000 0.217 191 G C 1.624 176.485 174.900 -0.065 0.000 1.158 191 G CA 1.202 46.254 45.100 -0.080 0.000 0.771 191 G HN 0.597 nan 8.290 nan 0.000 0.545 192 K N -0.408 119.969 120.400 -0.038 0.000 2.103 192 K HA -0.061 4.310 4.320 0.085 0.000 0.207 192 K C 1.480 177.891 176.600 -0.315 0.000 1.048 192 K CA 1.028 57.243 56.287 -0.120 0.000 0.930 192 K CB -0.285 32.179 32.500 -0.061 0.000 0.716 192 K HN 0.329 nan 8.250 nan 0.000 0.444 193 F N 0.381 120.271 119.950 -0.099 0.000 2.664 193 F HA 0.233 4.812 4.527 0.087 0.000 0.301 193 F C 1.242 176.999 175.800 -0.072 0.000 1.126 193 F CA 0.553 58.505 58.000 -0.080 0.000 1.373 193 F CB 0.592 39.528 39.000 -0.107 0.000 1.042 193 F HN 0.301 nan 8.300 nan 0.000 0.535 194 G N 0.939 109.741 108.800 0.003 0.000 2.179 194 G HA2 -0.308 3.703 3.960 0.085 0.000 0.257 194 G HA3 -0.308 3.703 3.960 0.085 0.000 0.257 194 G C 0.374 175.281 174.900 0.012 0.000 1.010 194 G CA 0.001 45.098 45.100 -0.006 0.000 0.736 194 G HN 0.314 nan 8.290 nan 0.000 0.513 195 L N -0.055 121.166 121.223 -0.003 0.000 2.472 195 L HA 0.307 4.698 4.340 0.085 0.000 0.260 195 L C 0.832 177.704 176.870 0.003 0.000 1.209 195 L CA -0.586 54.252 54.840 -0.005 0.000 0.817 195 L CB 0.395 42.411 42.059 -0.071 0.000 1.106 195 L HN 0.144 nan 8.230 nan 0.000 0.479 196 D N 0.806 121.228 120.400 0.038 0.000 2.344 196 D HA 0.065 4.756 4.640 0.085 0.000 0.253 196 D C 0.847 177.194 176.300 0.078 0.000 1.255 196 D CA -0.146 53.883 54.000 0.049 0.000 0.894 196 D CB 1.541 42.367 40.800 0.042 0.000 1.067 196 D HN 0.242 nan 8.370 nan 0.000 0.492 197 V N 6.057 126.005 119.914 0.056 0.000 2.343 197 V HA -0.144 4.027 4.120 0.085 0.000 0.247 197 V C -0.783 175.397 176.094 0.143 0.000 1.051 197 V CA 1.338 63.684 62.300 0.076 0.000 1.036 197 V CB -1.140 30.703 31.823 0.033 0.000 0.654 197 V HN 0.521 nan 8.190 nan 0.000 0.451 198 P HA -0.120 nan 4.420 nan 0.000 0.216 198 P C 1.723 179.081 177.300 0.097 0.000 1.153 198 P CA 1.223 64.371 63.100 0.080 0.000 0.848 198 P CB -0.056 31.673 31.700 0.049 0.000 0.787 199 K N -1.165 119.301 120.400 0.110 0.000 2.057 199 K HA -0.139 4.232 4.320 0.085 0.000 0.207 199 K C 2.063 178.778 176.600 0.191 0.000 1.049 199 K CA 1.300 57.667 56.287 0.133 0.000 0.931 199 K CB -1.257 31.306 32.500 0.105 0.000 0.714 199 K HN 0.209 nan 8.250 nan 0.000 0.440 200 F N 1.925 121.898 119.950 0.039 0.000 2.102 200 F HA -0.186 4.391 4.527 0.084 0.000 0.298 200 F C 2.028 177.812 175.800 -0.025 0.000 1.105 200 F CA 1.306 59.308 58.000 0.004 0.000 1.239 200 F CB -0.265 38.718 39.000 -0.029 0.000 0.991 200 F HN -0.117 nan 8.300 nan 0.000 0.474 201 L N -0.068 121.252 121.223 0.162 0.000 2.046 201 L HA -0.237 4.154 4.340 0.085 0.000 0.208 201 L C 2.415 179.211 176.870 -0.123 0.000 1.077 201 L CA 0.679 55.510 54.840 -0.016 0.000 0.747 201 L CB -0.684 41.415 42.059 0.067 0.000 0.896 201 L HN 0.209 nan 8.230 nan 0.000 0.432 202 I N 0.152 120.695 120.570 -0.045 0.000 2.394 202 I HA -0.186 4.035 4.170 0.085 0.000 0.251 202 I C 2.792 178.905 176.117 -0.006 0.000 1.136 202 I CA 1.371 62.647 61.300 -0.040 0.000 1.425 202 I CB -1.405 36.605 38.000 0.016 0.000 1.079 202 I HN 0.161 nan 8.210 nan 0.000 0.425 203 A N 0.938 123.760 122.820 0.002 0.000 1.930 203 A HA -0.063 4.308 4.320 0.085 0.000 0.217 203 A C 2.571 180.125 177.584 -0.051 0.000 1.175 203 A CA 1.713 53.773 52.037 0.038 0.000 0.627 203 A CB -0.600 18.358 19.000 -0.070 0.000 0.815 203 A HN 0.389 nan 8.150 nan 0.000 0.443 204 A N -0.122 122.533 122.820 -0.276 0.000 1.898 204 A HA 0.200 4.571 4.320 0.085 0.000 0.216 204 A C 2.484 179.979 177.584 -0.148 0.000 1.181 204 A CA 1.930 53.775 52.037 -0.319 0.000 0.620 204 A CB -0.930 17.764 19.000 -0.511 0.000 0.819 204 A HN 0.980 nan 8.150 nan 0.000 0.442 205 A N -0.065 122.671 122.820 -0.141 0.000 1.873 205 A HA 0.180 4.551 4.320 0.085 0.000 0.215 205 A C 2.503 180.192 177.584 0.175 0.000 1.186 205 A CA 2.021 54.023 52.037 -0.060 0.000 0.616 205 A CB -1.033 17.756 19.000 -0.352 0.000 0.823 205 A HN 1.054 nan 8.150 nan 0.000 0.442 206 A N -1.092 121.789 122.820 0.103 0.000 1.933 206 A HA -0.077 4.294 4.320 0.085 0.000 0.218 206 A C 2.279 179.890 177.584 0.044 0.000 1.175 206 A CA 2.271 54.371 52.037 0.106 0.000 0.628 206 A CB -1.220 17.855 19.000 0.125 0.000 0.814 206 A HN 0.430 nan 8.150 nan 0.000 0.444 207 T N -0.292 114.307 114.554 0.075 0.000 2.708 207 T HA -0.132 4.269 4.350 0.085 0.000 0.266 207 T C 1.897 176.543 174.700 -0.089 0.000 1.037 207 T CA 1.713 63.832 62.100 0.032 0.000 1.146 207 T CB -0.438 68.510 68.868 0.134 0.000 0.865 207 T HN 0.172 nan 8.240 nan 0.000 0.435 208 V N 1.419 121.267 119.914 -0.110 0.000 2.343 208 V HA -0.185 3.986 4.120 0.085 0.000 0.247 208 V C 2.435 178.472 176.094 -0.095 0.000 1.051 208 V CA 1.730 63.913 62.300 -0.195 0.000 1.036 208 V CB -0.655 31.117 31.823 -0.086 0.000 0.654 208 V HN 0.545 nan 8.190 nan 0.000 0.451 209 E N -0.105 120.097 120.200 0.003 0.000 2.038 209 E HA -0.236 4.165 4.350 0.085 0.000 0.195 209 E C 2.207 178.760 176.600 -0.078 0.000 1.000 209 E CA 1.666 58.042 56.400 -0.040 0.000 0.803 209 E CB -0.264 29.470 29.700 0.056 0.000 0.750 209 E HN 0.518 nan 8.360 nan 0.000 0.448 210 M N 0.252 119.796 119.600 -0.093 0.000 2.374 210 M HA -0.085 4.446 4.480 0.085 0.000 0.264 210 M C 1.625 177.853 176.300 -0.119 0.000 1.067 210 M CA 0.973 56.196 55.300 -0.128 0.000 1.103 210 M CB 0.028 32.505 32.600 -0.206 0.000 1.402 210 M HN 0.100 nan 8.290 nan 0.000 0.444 211 L N -0.478 120.677 121.223 -0.113 0.000 2.611 211 L HA 0.241 4.632 4.340 0.085 0.000 0.229 211 L C 1.159 177.985 176.870 -0.074 0.000 1.137 211 L CA -0.070 54.710 54.840 -0.100 0.000 0.901 211 L CB -0.305 41.683 42.059 -0.118 0.000 1.098 211 L HN 0.551 nan 8.230 nan 0.000 0.456 212 G N 0.432 109.187 108.800 -0.075 0.000 2.160 212 G HA2 -0.236 3.775 3.960 0.085 0.000 0.251 212 G HA3 -0.236 3.775 3.960 0.085 0.000 0.251 212 G C 0.575 175.450 174.900 -0.041 0.000 1.008 212 G CA 0.027 45.089 45.100 -0.063 0.000 0.724 212 G HN 0.508 nan 8.290 nan 0.000 0.514 213 G N -0.080 108.707 108.800 -0.022 0.000 2.621 213 G HA2 0.642 4.653 3.960 0.085 0.000 0.271 213 G HA3 0.642 4.653 3.960 0.085 0.000 0.271 213 G C -1.625 173.242 174.900 -0.055 0.000 1.236 213 G CA -0.413 44.744 45.100 0.094 0.000 0.958 213 G HN 0.322 nan 8.290 nan 0.000 0.512 214 P HA 0.239 nan 4.420 nan 0.000 0.282 214 P C -0.685 176.345 177.300 -0.450 0.000 1.262 214 P CA -0.236 62.762 63.100 -0.169 0.000 0.773 214 P CB 1.154 32.816 31.700 -0.063 0.000 0.879 215 K N 3.738 123.720 120.400 -0.698 0.000 2.737 215 K HA 0.159 4.530 4.320 0.085 0.000 0.251 215 K C 0.167 176.355 176.600 -0.686 0.000 1.280 215 K CA 0.017 55.410 56.287 -1.491 0.000 1.219 215 K CB -0.116 31.545 32.500 -1.399 0.000 1.587 215 K HN 0.326 nan 8.250 nan 0.000 0.279 216 K N 1.030 121.259 120.400 -0.285 0.000 2.507 216 K HA 0.528 4.899 4.320 0.085 0.000 0.252 216 K C -1.158 175.590 176.600 0.246 0.000 0.943 216 K CA -0.628 55.693 56.287 0.056 0.000 0.808 216 K CB 2.207 34.691 32.500 -0.026 0.000 1.142 216 K HN 0.180 nan 8.250 nan 0.000 0.426 217 A N 2.959 125.960 122.820 0.301 0.000 2.435 217 A HA 0.632 5.003 4.320 0.085 0.000 0.304 217 A C -1.238 176.366 177.584 0.032 0.000 1.064 217 A CA -0.855 51.299 52.037 0.196 0.000 0.727 217 A CB 1.199 20.325 19.000 0.210 0.000 1.284 217 A HN 0.651 nan 8.150 nan 0.000 0.415 218 K N 1.579 121.939 120.400 -0.066 0.000 2.502 218 K HA 0.475 4.846 4.320 0.085 0.000 0.254 218 K C -1.549 175.090 176.600 0.065 0.000 0.947 218 K CA -0.521 55.737 56.287 -0.049 0.000 0.834 218 K CB 1.732 34.109 32.500 -0.205 0.000 1.112 218 K HN 0.502 nan 8.250 nan 0.000 0.427 219 I N 3.406 124.027 120.570 0.085 0.000 2.312 219 I HA 0.080 4.301 4.170 0.085 0.000 0.291 219 I C -0.207 175.994 176.117 0.140 0.000 1.031 219 I CA -0.531 60.834 61.300 0.108 0.000 1.293 219 I CB 1.310 39.351 38.000 0.069 0.000 1.403 219 I HN 0.231 nan 8.210 nan 0.000 0.484 220 V N 7.702 127.723 119.914 0.178 0.000 2.385 220 V HA 0.401 4.572 4.120 0.085 0.000 0.269 220 V C 0.259 176.429 176.094 0.127 0.000 1.043 220 V CA -0.615 61.784 62.300 0.165 0.000 0.906 220 V CB 0.503 32.434 31.823 0.181 0.000 0.995 220 V HN 0.590 nan 8.190 nan 0.000 0.467 221 I N 4.544 125.176 120.570 0.103 0.000 2.525 221 I HA 0.763 4.984 4.170 0.085 0.000 0.301 221 I C -2.280 173.877 176.117 0.068 0.000 0.992 221 I CA -2.343 59.007 61.300 0.083 0.000 1.162 221 I CB 2.190 40.233 38.000 0.072 0.000 1.332 221 I HN 0.366 nan 8.210 nan 0.000 0.458 222 P HA 0.000 nan 4.420 nan 0.000 0.216 222 P CA 0.000 63.118 63.100 0.031 0.000 0.800 222 P CB 0.000 31.703 31.700 0.004 0.000 0.726