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 1nur_1_B DATA FIRST_RESID 4 DATA SEQUENCE RIPVVLLACG SFNPITNMHL RMFEVARDHL HQTGMYQVIQ GIISPVNDTY DATA SEQUENCE GKKDLAASHH RVAMARLALQ TSDWIRVDPW ESEQAQWMET VKVLRHHHSK DATA SEQUENCE LLRXXXXXXX XXXXXXXXXX XXXVPELKLL CGADVLKTFQ TPNLWKDAHI DATA SEQUENCE QEIVEKFGLV CVGRVSHDPK GYIAESPILR MHQHNIHLAK EPVQNEISAT DATA SEQUENCE YIRRALGQGQ SVKYLIPDAV ITYIKDHGLY T 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.272 176.300 -0.046 0.000 0.893 4 R CA 0.000 56.050 56.100 -0.084 0.000 0.921 4 R CB 0.000 30.257 30.300 -0.071 0.000 0.687 5 I N 5.477 126.008 120.570 -0.066 0.000 2.496 5 I HA 0.249 4.404 4.170 -0.024 0.000 0.285 5 I C -1.941 174.269 176.117 0.155 0.000 1.080 5 I CA -1.935 59.393 61.300 0.047 0.000 1.404 5 I CB 0.997 39.038 38.000 0.068 0.000 1.403 5 I HN 0.304 nan 8.210 nan 0.000 0.539 6 P HA 0.211 nan 4.420 nan 0.000 0.276 6 P C -0.965 176.439 177.300 0.173 0.000 1.230 6 P CA -0.125 63.056 63.100 0.135 0.000 0.776 6 P CB 1.035 32.792 31.700 0.095 0.000 0.888 7 V N 4.080 124.091 119.914 0.162 0.000 2.709 7 V HA 0.376 4.481 4.120 -0.024 0.000 0.308 7 V C -0.218 175.954 176.094 0.130 0.000 1.062 7 V CA -0.683 61.696 62.300 0.131 0.000 0.901 7 V CB 2.548 34.406 31.823 0.058 0.000 1.003 7 V HN 0.180 nan 8.190 nan 0.000 0.425 8 V N 5.572 125.562 119.914 0.127 0.000 2.495 8 V HA 0.524 4.630 4.120 -0.024 0.000 0.298 8 V C -0.362 175.809 176.094 0.129 0.000 1.031 8 V CA -0.538 61.848 62.300 0.144 0.000 0.871 8 V CB 1.857 33.750 31.823 0.116 0.000 0.988 8 V HN 0.631 nan 8.190 nan 0.000 0.432 9 L N 5.382 126.720 121.223 0.192 0.000 2.295 9 L HA 0.599 4.924 4.340 -0.024 0.000 0.285 9 L C -0.751 176.210 176.870 0.151 0.000 1.035 9 L CA -0.623 54.309 54.840 0.154 0.000 0.806 9 L CB 1.639 43.828 42.059 0.216 0.000 1.214 9 L HN 0.453 nan 8.230 nan 0.000 0.426 10 L N 3.713 124.960 121.223 0.038 0.000 2.325 10 L HA 0.776 5.102 4.340 -0.024 0.000 0.281 10 L C -0.410 176.469 176.870 0.015 0.000 1.004 10 L CA -0.136 54.708 54.840 0.008 0.000 0.823 10 L CB 1.504 43.513 42.059 -0.083 0.000 1.236 10 L HN 0.639 nan 8.230 nan 0.000 0.415 11 A N 4.806 127.693 122.820 0.111 0.000 2.303 11 A HA 0.731 5.037 4.320 -0.024 0.000 0.320 11 A C -0.554 177.195 177.584 0.275 0.000 1.192 11 A CA -0.477 51.648 52.037 0.146 0.000 0.821 11 A CB 0.706 19.824 19.000 0.196 0.000 1.188 11 A HN 0.804 nan 8.150 nan 0.000 0.492 12 C N 0.963 120.388 119.300 0.210 0.000 2.407 12 C HA 1.045 5.491 4.460 -0.024 0.000 0.366 12 C C 0.933 175.965 174.990 0.071 0.000 1.213 12 C CA 0.680 59.828 59.018 0.217 0.000 2.011 12 C CB 1.251 29.067 27.740 0.126 0.000 2.306 12 C HN 1.629 nan 8.230 nan 0.000 0.527 13 G N 0.325 109.101 108.800 -0.040 0.000 2.369 13 G HA2 0.254 4.200 3.960 -0.024 0.000 0.293 13 G HA3 0.254 4.200 3.960 -0.024 0.000 0.293 13 G C 0.212 174.894 174.900 -0.363 0.000 1.301 13 G CA 0.289 45.139 45.100 -0.416 0.000 0.913 13 G HN 0.966 nan 8.290 nan 0.000 0.540 14 S N -1.166 114.294 115.700 -0.400 0.000 2.478 14 S HA 0.251 4.707 4.470 -0.024 0.000 0.222 14 S C 1.043 175.623 174.600 -0.035 0.000 1.008 14 S CA 0.970 59.085 58.200 -0.142 0.000 0.928 14 S CB -0.310 62.853 63.200 -0.061 0.000 0.781 14 S HN 1.550 nan 8.310 nan 0.000 0.518 15 F N 2.120 121.992 119.950 -0.131 0.000 2.738 15 F HA -0.176 4.337 4.527 -0.024 0.000 0.232 15 F C 0.433 176.228 175.800 -0.009 0.000 1.025 15 F CA 0.321 58.230 58.000 -0.152 0.000 0.895 15 F CB -2.118 36.781 39.000 -0.169 0.000 0.839 15 F HN 0.325 nan 8.300 nan 0.000 0.850 16 N N 1.780 120.544 118.700 0.106 0.000 2.990 16 N HA 0.319 5.045 4.740 -0.024 0.000 0.288 16 N C -2.553 172.958 175.510 0.002 0.000 1.624 16 N CA -1.922 51.221 53.050 0.154 0.000 0.961 16 N CB 0.953 39.526 38.487 0.143 0.000 1.259 16 N HN 0.093 nan 8.380 nan 0.000 0.489 17 P HA 0.278 nan 4.420 nan 0.000 0.286 17 P C 0.041 177.464 177.300 0.205 0.000 1.292 17 P CA -0.729 62.445 63.100 0.124 0.000 0.842 17 P CB 1.768 33.523 31.700 0.092 0.000 1.207 18 I N 0.779 121.504 120.570 0.259 0.000 2.813 18 I HA 0.110 4.265 4.170 -0.024 0.000 0.287 18 I C 0.405 176.740 176.117 0.365 0.000 1.196 18 I CA 0.669 62.230 61.300 0.435 0.000 1.421 18 I CB 0.683 38.827 38.000 0.240 0.000 1.365 18 I HN 0.520 nan 8.210 nan 0.000 0.591 19 T N 2.364 117.203 114.554 0.475 0.000 2.888 19 T HA 0.345 4.681 4.350 -0.024 0.000 0.288 19 T C 0.743 175.495 174.700 0.088 0.000 1.063 19 T CA -0.818 61.353 62.100 0.120 0.000 1.010 19 T CB 1.264 70.083 68.868 -0.081 0.000 1.214 19 T HN 0.588 nan 8.240 nan 0.000 0.533 20 N N -0.103 118.622 118.700 0.043 0.000 2.289 20 N HA -0.047 4.678 4.740 -0.024 0.000 0.184 20 N C 1.659 177.198 175.510 0.048 0.000 1.016 20 N CA 1.079 54.164 53.050 0.058 0.000 0.872 20 N CB -0.555 37.967 38.487 0.057 0.000 0.973 20 N HN 0.703 nan 8.380 nan 0.000 0.433 21 M N -0.061 119.521 119.600 -0.029 0.000 2.156 21 M HA -0.137 4.328 4.480 -0.024 0.000 0.264 21 M C 1.558 177.876 176.300 0.029 0.000 1.067 21 M CA 1.453 56.726 55.300 -0.046 0.000 1.131 21 M CB -0.108 32.403 32.600 -0.147 0.000 1.368 21 M HN 0.133 nan 8.290 nan 0.000 0.416 22 H N 0.805 119.956 119.070 0.136 0.000 2.352 22 H HA -0.124 4.423 4.556 -0.015 0.000 0.299 22 H C 2.153 177.652 175.328 0.284 0.000 1.097 22 H CA 1.873 58.055 56.048 0.223 0.000 1.311 22 H CB -0.795 29.178 29.762 0.352 0.000 1.377 22 H HN 0.429 nan 8.280 nan 0.000 0.504 23 L N 0.118 121.540 121.223 0.332 0.000 2.005 23 L HA -0.142 4.184 4.340 -0.024 0.000 0.207 23 L C 2.797 179.820 176.870 0.254 0.000 1.072 23 L CA 1.160 56.148 54.840 0.247 0.000 0.744 23 L CB -0.344 41.785 42.059 0.117 0.000 0.895 23 L HN 0.097 nan 8.230 nan 0.000 0.433 24 R N 0.657 121.266 120.500 0.182 0.000 2.139 24 R HA -0.222 4.104 4.340 -0.024 0.000 0.243 24 R C 2.262 178.667 176.300 0.176 0.000 1.145 24 R CA 1.724 57.918 56.100 0.156 0.000 0.976 24 R CB -0.568 29.791 30.300 0.099 0.000 0.866 24 R HN 0.320 nan 8.270 nan 0.000 0.449 25 M N -0.951 118.751 119.600 0.170 0.000 2.106 25 M HA -0.196 4.270 4.480 -0.024 0.000 0.259 25 M C 1.344 177.701 176.300 0.096 0.000 1.068 25 M CA 1.860 57.216 55.300 0.094 0.000 1.100 25 M CB -0.184 32.445 32.600 0.048 0.000 1.351 25 M HN 0.199 nan 8.290 nan 0.000 0.404 26 F N 0.859 120.890 119.950 0.134 0.000 2.146 26 F HA -0.187 4.325 4.527 -0.025 0.000 0.298 26 F C 2.543 178.573 175.800 0.383 0.000 1.096 26 F CA 1.410 59.543 58.000 0.221 0.000 1.275 26 F CB -0.487 38.527 39.000 0.023 0.000 1.008 26 F HN 0.177 nan 8.300 nan 0.000 0.480 27 E N 0.058 120.564 120.200 0.510 0.000 2.077 27 E HA -0.156 4.180 4.350 -0.024 0.000 0.193 27 E C 2.568 179.278 176.600 0.183 0.000 0.989 27 E CA 1.223 57.848 56.400 0.376 0.000 0.800 27 E CB -0.879 28.988 29.700 0.279 0.000 0.746 27 E HN 0.238 nan 8.360 nan 0.000 0.452 28 V N 1.648 121.651 119.914 0.147 0.000 2.307 28 V HA -0.227 3.878 4.120 -0.024 0.000 0.245 28 V C 2.469 178.607 176.094 0.074 0.000 1.045 28 V CA 1.747 64.099 62.300 0.087 0.000 1.024 28 V CB -0.850 31.010 31.823 0.062 0.000 0.651 28 V HN 0.249 nan 8.190 nan 0.000 0.449 29 A N 0.083 122.944 122.820 0.068 0.000 1.883 29 A HA -0.291 4.015 4.320 -0.024 0.000 0.217 29 A C 2.394 179.978 177.584 -0.001 0.000 1.186 29 A CA 2.298 54.357 52.037 0.037 0.000 0.624 29 A CB -0.600 18.396 19.000 -0.007 0.000 0.822 29 A HN 0.505 nan 8.150 nan 0.000 0.444 30 R N -0.472 120.006 120.500 -0.038 0.000 2.073 30 R HA -0.173 4.153 4.340 -0.024 0.000 0.234 30 R C 1.519 177.555 176.300 -0.440 0.000 1.134 30 R CA 1.917 57.812 56.100 -0.343 0.000 0.952 30 R CB -0.399 29.544 30.300 -0.595 0.000 0.850 30 R HN 0.424 nan 8.270 nan 0.000 0.433 31 D N -0.681 119.591 120.400 -0.213 0.000 2.149 31 D HA -0.182 4.443 4.640 -0.024 0.000 0.198 31 D C 1.717 177.985 176.300 -0.054 0.000 0.990 31 D CA 1.445 55.375 54.000 -0.117 0.000 0.839 31 D CB -0.367 40.423 40.800 -0.017 0.000 0.948 31 D HN 0.438 nan 8.370 nan 0.000 0.460 32 H N 0.010 119.036 119.070 -0.074 0.000 2.321 32 H HA -0.066 4.477 4.556 -0.022 0.000 0.300 32 H C 1.871 177.182 175.328 -0.029 0.000 1.087 32 H CA 1.111 57.139 56.048 -0.033 0.000 1.319 32 H CB -0.297 29.448 29.762 -0.028 0.000 1.379 32 H HN -0.035 nan 8.280 nan 0.000 0.501 33 L N 0.415 121.538 121.223 -0.167 0.000 2.083 33 L HA -0.173 4.153 4.340 -0.024 0.000 0.209 33 L C 2.193 179.077 176.870 0.024 0.000 1.083 33 L CA 1.929 56.668 54.840 -0.167 0.000 0.752 33 L CB -1.218 40.711 42.059 -0.218 0.000 0.899 33 L HN 0.539 nan 8.230 nan 0.000 0.433 34 H N -2.249 116.767 119.070 -0.089 0.000 2.389 34 H HA -0.171 4.371 4.556 -0.022 0.000 0.299 34 H C 2.110 177.393 175.328 -0.075 0.000 1.081 34 H CA 0.801 56.810 56.048 -0.064 0.000 1.345 34 H CB 0.399 30.112 29.762 -0.082 0.000 1.393 34 H HN 0.263 nan 8.280 nan 0.000 0.520 35 Q N 1.142 120.949 119.800 0.011 0.000 2.124 35 Q HA -0.139 4.187 4.340 -0.024 0.000 0.202 35 Q C 2.374 178.336 176.000 -0.062 0.000 0.977 35 Q CA 2.161 57.938 55.803 -0.043 0.000 0.850 35 Q CB -0.489 28.197 28.738 -0.087 0.000 0.901 35 Q HN 0.520 nan 8.270 nan 0.000 0.429 36 T N -3.854 110.644 114.554 -0.094 0.000 2.881 36 T HA 0.025 4.361 4.350 -0.024 0.000 0.270 36 T C 1.649 176.344 174.700 -0.008 0.000 1.068 36 T CA 1.526 63.605 62.100 -0.035 0.000 1.131 36 T CB -0.544 68.355 68.868 0.052 0.000 0.871 36 T HN 0.643 nan 8.240 nan 0.000 0.479 37 G N 1.885 110.684 108.800 -0.001 0.000 2.253 37 G HA2 -0.353 3.592 3.960 -0.024 0.000 0.251 37 G HA3 -0.353 3.592 3.960 -0.024 0.000 0.251 37 G C 0.916 175.771 174.900 -0.076 0.000 0.998 37 G CA 0.554 45.635 45.100 -0.033 0.000 0.621 37 G HN 0.795 nan 8.290 nan 0.000 0.524 38 M N -1.313 118.208 119.600 -0.130 0.000 2.494 38 M HA 0.621 5.087 4.480 -0.024 0.000 0.232 38 M C 0.135 176.086 176.300 -0.582 0.000 1.137 38 M CA 0.136 55.222 55.300 -0.357 0.000 1.012 38 M CB 0.012 32.335 32.600 -0.462 0.000 1.567 38 M HN 0.189 nan 8.290 nan 0.000 0.486 39 Y N 0.384 120.682 120.300 -0.003 0.000 2.562 39 Y HA 0.522 5.058 4.550 -0.023 0.000 0.345 39 Y C -0.690 175.236 175.900 0.044 0.000 1.045 39 Y CA -1.055 57.056 58.100 0.018 0.000 1.028 39 Y CB 1.706 40.166 38.460 -0.001 0.000 1.297 39 Y HN 0.107 nan 8.280 nan 0.000 0.463 40 Q N 1.967 121.897 119.800 0.217 0.000 2.303 40 Q HA 0.572 4.898 4.340 -0.024 0.000 0.267 40 Q C -2.010 174.126 176.000 0.227 0.000 1.011 40 Q CA -0.679 55.193 55.803 0.116 0.000 0.740 40 Q CB 1.583 30.308 28.738 -0.022 0.000 1.250 40 Q HN 0.629 nan 8.270 nan 0.000 0.458 41 V N 6.955 127.098 119.914 0.381 0.000 2.470 41 V HA 0.057 4.163 4.120 -0.024 0.000 0.276 41 V C 1.192 177.353 176.094 0.111 0.000 1.040 41 V CA 0.349 62.727 62.300 0.130 0.000 1.008 41 V CB 0.392 32.117 31.823 -0.163 0.000 0.990 41 V HN 0.867 nan 8.190 nan 0.000 0.477 42 I N 1.721 122.377 120.570 0.143 0.000 3.939 42 I HA 0.427 4.582 4.170 -0.024 0.000 0.313 42 I C 0.583 176.842 176.117 0.235 0.000 1.274 42 I CA 0.282 61.669 61.300 0.146 0.000 1.301 42 I CB 0.510 38.577 38.000 0.112 0.000 1.105 42 I HN 0.630 nan 8.210 nan 0.000 0.427 43 Q N 0.812 120.799 119.800 0.310 0.000 2.472 43 Q HA 0.660 4.986 4.340 -0.024 0.000 0.281 43 Q C -1.181 175.046 176.000 0.379 0.000 0.997 43 Q CA -0.516 55.494 55.803 0.344 0.000 0.828 43 Q CB 2.361 31.198 28.738 0.165 0.000 1.443 43 Q HN 0.329 nan 8.270 nan 0.000 0.390 44 G N 2.268 111.163 108.800 0.159 0.000 2.452 44 G HA2 0.766 4.712 3.960 -0.024 0.000 0.324 44 G HA3 0.766 4.712 3.960 -0.024 0.000 0.324 44 G C -1.183 173.617 174.900 -0.168 0.000 1.214 44 G CA -0.511 44.590 45.100 0.002 0.000 0.947 44 G HN 0.549 nan 8.290 nan 0.000 0.478 45 I N 1.893 122.468 120.570 0.008 0.000 2.478 45 I HA 0.310 4.465 4.170 -0.024 0.000 0.287 45 I C -0.623 175.468 176.117 -0.044 0.000 1.042 45 I CA -0.569 60.662 61.300 -0.116 0.000 1.067 45 I CB 2.324 40.222 38.000 -0.169 0.000 1.233 45 I HN 0.223 nan 8.210 nan 0.000 0.431 46 I N 4.789 125.226 120.570 -0.222 0.000 2.304 46 I HA 0.190 4.345 4.170 -0.024 0.000 0.291 46 I C 0.289 176.250 176.117 -0.260 0.000 1.018 46 I CA -0.016 61.096 61.300 -0.315 0.000 1.260 46 I CB 1.495 39.115 38.000 -0.633 0.000 1.390 46 I HN 0.470 nan 8.210 nan 0.000 0.475 47 S N 8.562 124.203 115.700 -0.099 0.000 2.577 47 S HA 0.467 4.922 4.470 -0.024 0.000 0.294 47 S C -2.466 172.222 174.600 0.147 0.000 1.161 47 S CA -1.601 56.620 58.200 0.035 0.000 1.143 47 S CB 0.548 63.815 63.200 0.111 0.000 0.991 47 S HN 0.225 nan 8.310 nan 0.000 0.475 48 P HA 0.053 nan 4.420 nan 0.000 0.268 48 P C -0.190 177.194 177.300 0.139 0.000 1.205 48 P CA -0.289 62.947 63.100 0.226 0.000 0.771 48 P CB 0.619 32.389 31.700 0.117 0.000 0.858 49 V N 3.737 123.716 119.914 0.109 0.000 2.843 49 V HA 0.065 4.171 4.120 -0.024 0.000 0.305 49 V C 0.664 176.798 176.094 0.067 0.000 1.065 49 V CA -0.336 61.990 62.300 0.043 0.000 1.116 49 V CB 0.286 32.042 31.823 -0.111 0.000 0.968 49 V HN 0.710 nan 8.190 nan 0.000 0.487 50 N N 3.957 122.707 118.700 0.082 0.000 2.399 50 N HA 0.047 4.772 4.740 -0.024 0.000 0.250 50 N C 0.452 176.035 175.510 0.122 0.000 1.272 50 N CA -0.086 53.005 53.050 0.069 0.000 0.928 50 N CB 0.767 39.270 38.487 0.026 0.000 1.158 50 N HN 0.649 nan 8.380 nan 0.000 0.463 51 D N -0.253 120.199 120.400 0.087 0.000 2.264 51 D HA -0.123 4.503 4.640 -0.024 0.000 0.208 51 D C 1.392 177.755 176.300 0.105 0.000 0.966 51 D CA 1.643 55.699 54.000 0.093 0.000 0.864 51 D CB -0.355 40.481 40.800 0.059 0.000 0.933 51 D HN 0.826 nan 8.370 nan 0.000 0.499 52 T N -1.855 112.770 114.554 0.117 0.000 3.113 52 T HA -0.160 4.176 4.350 -0.024 0.000 0.263 52 T C 1.093 175.856 174.700 0.105 0.000 1.143 52 T CA -0.240 61.921 62.100 0.101 0.000 1.090 52 T CB -0.528 68.405 68.868 0.108 0.000 0.922 52 T HN -0.018 nan 8.240 nan 0.000 0.521 53 Y N 2.253 122.559 120.300 0.011 0.000 2.648 53 Y HA 0.316 4.851 4.550 -0.025 0.000 0.353 53 Y C 1.704 177.493 175.900 -0.185 0.000 1.271 53 Y CA 0.262 58.279 58.100 -0.139 0.000 1.483 53 Y CB -0.183 38.215 38.460 -0.102 0.000 1.359 53 Y HN 0.112 nan 8.280 nan 0.000 0.669 54 G N 2.929 110.916 108.800 -1.356 0.000 2.808 54 G HA2 -0.268 3.678 3.960 -0.024 0.000 0.211 54 G HA3 -0.268 3.678 3.960 -0.024 0.000 0.211 54 G C 0.977 175.545 174.900 -0.553 0.000 1.364 54 G CA 1.041 45.585 45.100 -0.927 0.000 0.824 54 G HN 0.807 nan 8.290 nan 0.000 0.630 55 K N -0.660 119.417 120.400 -0.538 0.000 2.532 55 K HA -0.296 4.010 4.320 -0.024 0.000 0.105 55 K C 1.429 177.958 176.600 -0.117 0.000 1.067 55 K CA 2.496 58.664 56.287 -0.198 0.000 0.769 55 K CB -0.341 32.147 32.500 -0.021 0.000 0.401 55 K HN 0.508 nan 8.250 nan 0.000 1.071 56 K N -2.710 117.666 120.400 -0.040 0.000 2.836 56 K HA 0.190 4.495 4.320 -0.024 0.000 0.269 56 K C -0.320 176.288 176.600 0.014 0.000 2.221 56 K CA -0.041 56.233 56.287 -0.022 0.000 1.199 56 K CB -0.077 32.410 32.500 -0.021 0.000 2.572 56 K HN 0.345 nan 8.250 nan 0.000 0.395 57 D N 2.486 122.906 120.400 0.033 0.000 2.924 57 D HA 0.026 4.651 4.640 -0.024 0.000 0.239 57 D C -0.653 175.704 176.300 0.095 0.000 1.198 57 D CA 0.311 54.346 54.000 0.059 0.000 0.958 57 D CB -0.436 40.410 40.800 0.076 0.000 1.169 57 D HN -0.034 nan 8.370 nan 0.000 0.438 58 L N 1.034 122.306 121.223 0.082 0.000 2.360 58 L HA 0.251 4.576 4.340 -0.024 0.000 0.276 58 L C 0.342 177.261 176.870 0.082 0.000 1.121 58 L CA -0.557 54.346 54.840 0.106 0.000 0.845 58 L CB 0.650 42.771 42.059 0.103 0.000 1.143 58 L HN 0.035 nan 8.230 nan 0.000 0.452 59 A N 4.734 127.608 122.820 0.090 0.000 2.406 59 A HA 0.591 4.897 4.320 -0.024 0.000 0.243 59 A C 0.469 178.076 177.584 0.038 0.000 1.082 59 A CA -0.002 52.036 52.037 0.001 0.000 0.786 59 A CB -0.143 18.798 19.000 -0.098 0.000 1.029 59 A HN 1.161 nan 8.150 nan 0.000 0.495 60 A N 1.273 124.119 122.820 0.043 0.000 2.565 60 A HA 0.358 4.663 4.320 -0.024 0.000 0.237 60 A C 1.641 179.175 177.584 -0.083 0.000 1.053 60 A CA 0.461 52.493 52.037 -0.008 0.000 0.755 60 A CB -0.364 18.613 19.000 -0.039 0.000 0.980 60 A HN 1.989 nan 8.150 nan 0.000 0.506 61 S N 1.994 117.682 115.700 -0.019 0.000 2.374 61 S HA -0.343 4.112 4.470 -0.024 0.000 0.227 61 S C 1.617 176.181 174.600 -0.061 0.000 1.037 61 S CA 2.116 60.309 58.200 -0.011 0.000 1.024 61 S CB -1.105 62.109 63.200 0.022 0.000 0.861 61 S HN 1.143 nan 8.310 nan 0.000 0.456 62 H N 0.365 119.392 119.070 -0.072 0.000 2.421 62 H HA -0.010 4.533 4.556 -0.023 0.000 0.298 62 H C 2.033 177.308 175.328 -0.088 0.000 1.087 62 H CA 1.702 57.686 56.048 -0.107 0.000 1.330 62 H CB -0.705 28.962 29.762 -0.159 0.000 1.388 62 H HN 0.432 nan 8.280 nan 0.000 0.526 63 H N 1.075 119.706 119.070 -0.731 0.000 2.326 63 H HA 0.056 4.598 4.556 -0.024 0.000 0.301 63 H C 2.298 177.441 175.328 -0.309 0.000 1.081 63 H CA 1.551 57.329 56.048 -0.449 0.000 1.334 63 H CB -0.039 29.505 29.762 -0.363 0.000 1.385 63 H HN 0.416 nan 8.280 nan 0.000 0.504 64 R N -0.035 120.433 120.500 -0.053 0.000 2.096 64 R HA -0.070 4.256 4.340 -0.024 0.000 0.235 64 R C 2.459 178.706 176.300 -0.088 0.000 1.127 64 R CA 1.077 57.165 56.100 -0.021 0.000 0.968 64 R CB -0.277 30.059 30.300 0.060 0.000 0.861 64 R HN 0.070 nan 8.270 nan 0.000 0.440 65 V N 0.983 120.840 119.914 -0.094 0.000 2.358 65 V HA -0.225 3.881 4.120 -0.024 0.000 0.246 65 V C 2.418 178.415 176.094 -0.161 0.000 1.047 65 V CA 1.941 64.175 62.300 -0.110 0.000 1.035 65 V CB -0.574 31.214 31.823 -0.058 0.000 0.658 65 V HN 0.404 nan 8.190 nan 0.000 0.452 66 A N -0.704 121.992 122.820 -0.208 0.000 1.902 66 A HA -0.222 4.084 4.320 -0.024 0.000 0.217 66 A C 2.233 179.558 177.584 -0.431 0.000 1.181 66 A CA 2.093 53.952 52.037 -0.296 0.000 0.623 66 A CB -0.452 18.343 19.000 -0.342 0.000 0.818 66 A HN 0.488 nan 8.150 nan 0.000 0.443 67 M N -0.633 118.656 119.600 -0.518 0.000 2.159 67 M HA -0.136 4.330 4.480 -0.024 0.000 0.263 67 M C 2.529 178.706 176.300 -0.206 0.000 1.063 67 M CA 1.341 56.412 55.300 -0.382 0.000 1.110 67 M CB -0.401 32.052 32.600 -0.246 0.000 1.374 67 M HN 0.496 nan 8.290 nan 0.000 0.411 68 A N 0.232 122.934 122.820 -0.196 0.000 1.902 68 A HA -0.187 4.118 4.320 -0.024 0.000 0.217 68 A C 2.164 179.624 177.584 -0.206 0.000 1.181 68 A CA 1.721 53.630 52.037 -0.213 0.000 0.623 68 A CB -0.708 18.113 19.000 -0.298 0.000 0.818 68 A HN 0.435 nan 8.150 nan 0.000 0.443 69 R N -0.477 119.911 120.500 -0.188 0.000 2.073 69 R HA -0.083 4.243 4.340 -0.024 0.000 0.234 69 R C 2.038 178.264 176.300 -0.124 0.000 1.134 69 R CA 1.600 57.609 56.100 -0.152 0.000 0.952 69 R CB -0.405 29.824 30.300 -0.118 0.000 0.850 69 R HN 0.537 nan 8.270 nan 0.000 0.433 70 L N -0.013 121.138 121.223 -0.119 0.000 2.046 70 L HA -0.142 4.184 4.340 -0.024 0.000 0.208 70 L C 2.649 179.479 176.870 -0.066 0.000 1.077 70 L CA 1.324 56.121 54.840 -0.071 0.000 0.747 70 L CB -0.497 41.529 42.059 -0.056 0.000 0.896 70 L HN 0.315 nan 8.230 nan 0.000 0.432 71 A N -0.277 122.493 122.820 -0.085 0.000 2.019 71 A HA -0.113 4.192 4.320 -0.024 0.000 0.219 71 A C 2.075 179.599 177.584 -0.100 0.000 1.164 71 A CA 1.297 53.292 52.037 -0.070 0.000 0.644 71 A CB -0.505 18.458 19.000 -0.063 0.000 0.805 71 A HN 0.430 nan 8.150 nan 0.000 0.449 72 L N -0.894 120.242 121.223 -0.146 0.000 2.592 72 L HA 0.003 4.328 4.340 -0.024 0.000 0.227 72 L C 2.231 179.019 176.870 -0.137 0.000 1.127 72 L CA 0.044 54.771 54.840 -0.188 0.000 0.884 72 L CB -0.294 41.602 42.059 -0.273 0.000 1.065 72 L HN 0.447 nan 8.230 nan 0.000 0.457 73 Q N 0.228 119.975 119.800 -0.089 0.000 2.152 73 Q HA -0.208 4.118 4.340 -0.024 0.000 0.206 73 Q C 1.980 177.954 176.000 -0.043 0.000 0.985 73 Q CA 2.157 57.925 55.803 -0.057 0.000 0.863 73 Q CB -0.218 28.502 28.738 -0.031 0.000 0.904 73 Q HN 0.584 nan 8.270 nan 0.000 0.422 74 T N -2.921 111.610 114.554 -0.038 0.000 3.129 74 T HA 0.095 4.431 4.350 -0.024 0.000 0.251 74 T C 0.661 175.352 174.700 -0.015 0.000 1.117 74 T CA -0.075 62.016 62.100 -0.014 0.000 1.034 74 T CB 0.433 69.304 68.868 0.004 0.000 0.968 74 T HN -0.046 nan 8.240 nan 0.000 0.526 75 S N 2.265 117.924 115.700 -0.068 0.000 2.457 75 S HA 0.290 4.746 4.470 -0.024 0.000 0.289 75 S C 0.727 175.297 174.600 -0.051 0.000 1.163 75 S CA -0.675 57.467 58.200 -0.097 0.000 1.078 75 S CB 0.754 63.773 63.200 -0.301 0.000 0.987 75 S HN 0.510 nan 8.310 nan 0.000 0.482 76 D N 4.350 124.798 120.400 0.080 0.000 2.349 76 D HA 0.030 4.655 4.640 -0.024 0.000 0.214 76 D C 0.965 177.380 176.300 0.192 0.000 1.063 76 D CA -0.089 53.978 54.000 0.111 0.000 0.847 76 D CB -0.112 40.767 40.800 0.131 0.000 0.933 76 D HN 0.786 nan 8.370 nan 0.000 0.513 77 W N 0.258 121.532 121.300 -0.042 0.000 2.121 77 W HA 0.391 5.035 4.660 -0.028 0.000 0.275 77 W C -0.720 175.747 176.519 -0.088 0.000 0.903 77 W CA -0.508 56.813 57.345 -0.039 0.000 1.253 77 W CB -0.069 29.389 29.460 -0.004 0.000 1.016 77 W HN -0.263 nan 8.180 nan 0.000 0.537 78 I N 4.038 124.148 120.570 -0.768 0.000 2.441 78 I HA 0.483 4.639 4.170 -0.024 0.000 0.295 78 I C 0.149 175.939 176.117 -0.544 0.000 0.994 78 I CA -0.913 59.838 61.300 -0.914 0.000 1.144 78 I CB 1.775 38.928 38.000 -1.411 0.000 1.314 78 I HN -0.144 nan 8.210 nan 0.000 0.445 79 R N 4.532 124.770 120.500 -0.437 0.000 2.808 79 R HA 0.777 5.103 4.340 -0.024 0.000 0.272 79 R C -1.799 174.328 176.300 -0.290 0.000 0.995 79 R CA -0.805 55.118 56.100 -0.295 0.000 0.917 79 R CB 2.110 32.309 30.300 -0.168 0.000 1.217 79 R HN 0.365 nan 8.270 nan 0.000 0.471 80 V N 1.297 121.072 119.914 -0.232 0.000 2.539 80 V HA 0.338 4.443 4.120 -0.024 0.000 0.292 80 V C -1.061 174.972 176.094 -0.102 0.000 1.045 80 V CA -0.217 61.956 62.300 -0.213 0.000 0.945 80 V CB 1.509 33.200 31.823 -0.219 0.000 0.993 80 V HN 0.872 nan 8.190 nan 0.000 0.464 81 D N 7.157 127.528 120.400 -0.047 0.000 2.505 81 D HA 0.460 5.086 4.640 -0.024 0.000 0.250 81 D C -1.872 174.502 176.300 0.122 0.000 1.164 81 D CA -1.796 52.253 54.000 0.081 0.000 0.870 81 D CB 2.503 43.422 40.800 0.199 0.000 1.160 81 D HN 0.409 nan 8.370 nan 0.000 0.549 82 P HA -0.057 nan 4.420 nan 0.000 0.233 82 P C 1.532 178.899 177.300 0.112 0.000 1.167 82 P CA 0.057 63.204 63.100 0.079 0.000 0.770 82 P CB 0.186 31.911 31.700 0.042 0.000 0.837 83 W N 2.781 124.083 121.300 0.004 0.000 2.290 83 W HA -0.255 4.389 4.660 -0.025 0.000 0.328 83 W C 2.408 178.860 176.519 -0.111 0.000 1.272 83 W CA 2.663 59.959 57.345 -0.082 0.000 1.262 83 W CB -0.755 28.600 29.460 -0.175 0.000 1.151 83 W HN 0.043 nan 8.180 nan 0.000 0.473 84 E N -0.147 120.113 120.200 0.099 0.000 2.085 84 E HA -0.277 4.058 4.350 -0.024 0.000 0.194 84 E C 2.166 178.630 176.600 -0.227 0.000 0.994 84 E CA 2.286 58.583 56.400 -0.172 0.000 0.801 84 E CB -0.498 29.286 29.700 0.140 0.000 0.743 84 E HN 0.346 nan 8.360 nan 0.000 0.453 85 S N -0.218 115.426 115.700 -0.093 0.000 2.481 85 S HA -0.070 4.386 4.470 -0.024 0.000 0.231 85 S C 1.432 175.960 174.600 -0.120 0.000 0.996 85 S CA 0.806 58.966 58.200 -0.067 0.000 0.942 85 S CB -0.053 63.143 63.200 -0.008 0.000 0.768 85 S HN 0.319 nan 8.310 nan 0.000 0.520 86 E N 0.687 120.767 120.200 -0.201 0.000 2.479 86 E HA 0.122 4.458 4.350 -0.024 0.000 0.193 86 E C 0.159 176.578 176.600 -0.302 0.000 1.049 86 E CA -0.105 56.171 56.400 -0.206 0.000 0.870 86 E CB 0.152 29.751 29.700 -0.167 0.000 0.944 86 E HN 0.503 nan 8.360 nan 0.000 0.492 87 Q N 0.002 119.536 119.800 -0.443 0.000 2.443 87 Q HA 0.159 4.484 4.340 -0.024 0.000 0.232 87 Q C 1.113 176.974 176.000 -0.232 0.000 1.026 87 Q CA 0.135 55.672 55.803 -0.443 0.000 0.924 87 Q CB 0.697 29.057 28.738 -0.631 0.000 1.256 87 Q HN 0.107 nan 8.270 nan 0.000 0.519 88 A N 1.534 124.248 122.820 -0.178 0.000 1.883 88 A HA -0.187 4.119 4.320 -0.024 0.000 0.217 88 A C 0.792 178.342 177.584 -0.057 0.000 1.186 88 A CA 1.980 53.959 52.037 -0.095 0.000 0.624 88 A CB -0.094 18.863 19.000 -0.071 0.000 0.822 88 A HN 0.729 nan 8.150 nan 0.000 0.444 89 Q N -3.925 115.839 119.800 -0.060 0.000 2.605 89 Q HA 0.444 4.770 4.340 -0.024 0.000 0.296 89 Q C -0.716 175.307 176.000 0.038 0.000 1.056 89 Q CA -1.197 54.620 55.803 0.023 0.000 0.778 89 Q CB 0.636 29.410 28.738 0.059 0.000 1.497 89 Q HN 0.384 nan 8.270 nan 0.000 0.443 90 W N 2.059 123.353 121.300 -0.009 0.000 2.364 90 W HA 0.189 4.834 4.660 -0.025 0.000 0.343 90 W C -1.128 175.392 176.519 0.002 0.000 1.237 90 W CA 0.662 58.020 57.345 0.022 0.000 1.319 90 W CB 0.362 29.893 29.460 0.119 0.000 1.179 90 W HN 0.639 nan 8.180 nan 0.000 0.578 91 M N 4.185 123.108 119.600 -1.129 0.000 2.501 91 M HA 0.174 4.639 4.480 -0.024 0.000 0.293 91 M C -0.430 175.079 176.300 -1.318 0.000 1.192 91 M CA -1.141 53.550 55.300 -1.016 0.000 0.886 91 M CB 2.277 34.611 32.600 -0.443 0.000 1.710 91 M HN 0.305 nan 8.290 nan 0.000 0.457 92 E N 0.853 120.472 120.200 -0.969 0.000 2.418 92 E HA 0.058 4.394 4.350 -0.024 0.000 0.261 92 E C 0.714 177.184 176.600 -0.217 0.000 1.070 92 E CA 0.442 56.535 56.400 -0.511 0.000 0.931 92 E CB 0.585 30.179 29.700 -0.177 0.000 0.954 92 E HN 0.613 nan 8.360 nan 0.000 0.439 93 T N 0.911 115.457 114.554 -0.012 0.000 2.665 93 T HA -0.201 4.135 4.350 -0.024 0.000 0.268 93 T C 1.892 176.611 174.700 0.032 0.000 1.035 93 T CA 1.716 63.869 62.100 0.087 0.000 1.151 93 T CB -0.380 68.664 68.868 0.293 0.000 0.862 93 T HN 0.462 nan 8.240 nan 0.000 0.438 94 V N 0.971 120.882 119.914 -0.004 0.000 2.380 94 V HA -0.244 3.862 4.120 -0.024 0.000 0.251 94 V C 2.151 178.201 176.094 -0.073 0.000 1.063 94 V CA 1.637 63.892 62.300 -0.074 0.000 1.055 94 V CB -0.880 30.793 31.823 -0.250 0.000 0.657 94 V HN 0.431 nan 8.190 nan 0.000 0.455 95 K N 0.402 120.752 120.400 -0.083 0.000 2.148 95 K HA 0.001 4.307 4.320 -0.024 0.000 0.204 95 K C 2.143 178.796 176.600 0.087 0.000 1.050 95 K CA 1.448 57.732 56.287 -0.005 0.000 0.942 95 K CB -0.376 32.104 32.500 -0.033 0.000 0.724 95 K HN 0.488 nan 8.250 nan 0.000 0.446 96 V N 1.713 121.687 119.914 0.101 0.000 2.453 96 V HA -0.186 3.919 4.120 -0.024 0.000 0.247 96 V C 2.140 178.318 176.094 0.139 0.000 1.048 96 V CA 1.363 63.807 62.300 0.240 0.000 1.049 96 V CB -0.381 31.593 31.823 0.252 0.000 0.672 96 V HN 0.242 nan 8.190 nan 0.000 0.457 97 L N -0.538 120.646 121.223 -0.065 0.000 2.093 97 L HA -0.151 4.175 4.340 -0.024 0.000 0.208 97 L C 2.787 179.477 176.870 -0.299 0.000 1.085 97 L CA 1.615 56.237 54.840 -0.362 0.000 0.755 97 L CB -0.473 41.073 42.059 -0.855 0.000 0.904 97 L HN 0.229 nan 8.230 nan 0.000 0.435 98 R N -1.227 119.229 120.500 -0.073 0.000 2.073 98 R HA -0.214 4.112 4.340 -0.024 0.000 0.234 98 R C 2.320 178.633 176.300 0.021 0.000 1.134 98 R CA 1.624 57.805 56.100 0.136 0.000 0.952 98 R CB -0.679 29.710 30.300 0.149 0.000 0.850 98 R HN 0.349 nan 8.270 nan 0.000 0.433 99 H N 0.475 119.425 119.070 -0.199 0.000 2.289 99 H HA -0.183 4.359 4.556 -0.025 0.000 0.294 99 H C 1.901 176.918 175.328 -0.518 0.000 1.095 99 H CA 2.111 57.842 56.048 -0.529 0.000 1.256 99 H CB -0.215 28.832 29.762 -1.190 0.000 1.359 99 H HN 0.288 nan 8.280 nan 0.000 0.487 100 H N -1.662 117.161 119.070 -0.412 0.000 2.457 100 H HA -0.103 4.440 4.556 -0.023 0.000 0.294 100 H C 2.130 177.344 175.328 -0.188 0.000 1.064 100 H CA 1.403 57.244 56.048 -0.345 0.000 1.330 100 H CB -0.272 29.406 29.762 -0.141 0.000 1.395 100 H HN 0.588 nan 8.280 nan 0.000 0.541 101 H N 0.724 119.751 119.070 -0.071 0.000 2.357 101 H HA -0.037 4.504 4.556 -0.024 0.000 0.301 101 H C 2.167 177.468 175.328 -0.045 0.000 1.082 101 H CA 1.661 57.736 56.048 0.046 0.000 1.342 101 H CB 0.145 30.070 29.762 0.271 0.000 1.389 101 H HN 0.017 nan 8.280 nan 0.000 0.511 102 S N 0.090 115.665 115.700 -0.208 0.000 2.399 102 S HA -0.109 4.347 4.470 -0.024 0.000 0.231 102 S C 1.890 176.300 174.600 -0.318 0.000 1.022 102 S CA 1.273 59.305 58.200 -0.280 0.000 0.983 102 S CB -0.045 63.012 63.200 -0.239 0.000 0.803 102 S HN 0.475 nan 8.310 nan 0.000 0.480 103 K N 0.830 120.996 120.400 -0.389 0.000 2.116 103 K HA 0.127 4.432 4.320 -0.024 0.000 0.203 103 K C 1.941 178.427 176.600 -0.190 0.000 1.052 103 K CA 0.676 56.772 56.287 -0.318 0.000 0.952 103 K CB -0.252 32.013 32.500 -0.392 0.000 0.729 103 K HN 0.284 nan 8.250 nan 0.000 0.446 104 L N 0.980 122.104 121.223 -0.164 0.000 2.046 104 L HA -0.196 4.129 4.340 -0.024 0.000 0.208 104 L C 2.261 179.055 176.870 -0.126 0.000 1.077 104 L CA 1.201 55.981 54.840 -0.100 0.000 0.747 104 L CB -0.445 41.589 42.059 -0.042 0.000 0.896 104 L HN 0.184 nan 8.230 nan 0.000 0.432 105 L N -1.232 119.863 121.223 -0.212 0.000 2.109 105 L HA -0.035 4.291 4.340 -0.024 0.000 0.207 105 L C 0.796 177.592 176.870 -0.124 0.000 1.086 105 L CA 0.311 55.044 54.840 -0.178 0.000 0.760 105 L CB -0.297 41.614 42.059 -0.247 0.000 0.910 105 L HN 0.284 nan 8.230 nan 0.000 0.437 128 P HA 0.474 nan 4.420 nan 0.000 0.276 128 P C -0.843 176.558 177.300 0.169 0.000 1.252 128 P CA -0.419 62.756 63.100 0.125 0.000 0.802 128 P CB 1.041 32.809 31.700 0.113 0.000 1.035 129 E N 0.531 120.842 120.200 0.185 0.000 2.259 129 E HA 0.294 4.629 4.350 -0.024 0.000 0.281 129 E C -0.533 176.185 176.600 0.196 0.000 1.027 129 E CA -0.817 55.707 56.400 0.207 0.000 0.838 129 E CB 0.961 30.789 29.700 0.213 0.000 1.066 129 E HN 0.255 nan 8.360 nan 0.000 0.401 130 L N 3.554 124.928 121.223 0.253 0.000 2.264 130 L HA 0.273 4.598 4.340 -0.024 0.000 0.289 130 L C -0.875 176.097 176.870 0.170 0.000 1.044 130 L CA 0.064 55.022 54.840 0.196 0.000 0.807 130 L CB 0.355 42.539 42.059 0.209 0.000 1.192 130 L HN 0.359 nan 8.230 nan 0.000 0.425 131 K N 4.879 125.332 120.400 0.087 0.000 2.316 131 K HA 0.474 4.780 4.320 -0.024 0.000 0.251 131 K C -1.346 175.265 176.600 0.018 0.000 0.934 131 K CA -1.069 55.261 56.287 0.071 0.000 0.802 131 K CB 2.343 34.870 32.500 0.045 0.000 1.171 131 K HN 0.437 nan 8.250 nan 0.000 0.426 132 L N 3.319 124.555 121.223 0.022 0.000 2.367 132 L HA 0.297 4.622 4.340 -0.024 0.000 0.275 132 L C -1.119 175.744 176.870 -0.012 0.000 1.129 132 L CA -0.353 54.490 54.840 0.005 0.000 0.839 132 L CB 0.586 42.671 42.059 0.043 0.000 1.133 132 L HN 0.513 nan 8.230 nan 0.000 0.453 133 L N 6.926 128.111 121.223 -0.063 0.000 2.313 133 L HA 0.729 5.054 4.340 -0.024 0.000 0.283 133 L C -0.533 176.272 176.870 -0.107 0.000 1.013 133 L CA -0.059 54.701 54.840 -0.134 0.000 0.816 133 L CB 0.956 42.819 42.059 -0.327 0.000 1.236 133 L HN 0.960 nan 8.230 nan 0.000 0.419 134 C N 1.630 120.877 119.300 -0.089 0.000 3.320 134 C HA 0.944 5.390 4.460 -0.024 0.000 0.335 134 C C 0.396 175.335 174.990 -0.085 0.000 1.430 134 C CA -0.339 58.634 59.018 -0.075 0.000 1.271 134 C CB 0.978 28.683 27.740 -0.059 0.000 1.609 134 C HN 1.091 nan 8.230 nan 0.000 0.457 135 G N -0.178 108.568 108.800 -0.089 0.000 2.504 135 G HA2 0.575 4.521 3.960 -0.024 0.000 0.288 135 G HA3 0.575 4.521 3.960 -0.024 0.000 0.288 135 G C 0.953 175.767 174.900 -0.143 0.000 1.182 135 G CA -0.031 45.010 45.100 -0.098 0.000 0.894 135 G HN 1.901 nan 8.290 nan 0.000 0.521 136 A N 0.416 123.161 122.820 -0.126 0.000 2.024 136 A HA -0.122 4.184 4.320 -0.024 0.000 0.220 136 A C 2.031 179.451 177.584 -0.273 0.000 1.164 136 A CA 2.197 54.174 52.037 -0.101 0.000 0.643 136 A CB -0.432 18.569 19.000 0.002 0.000 0.806 136 A HN 0.739 nan 8.150 nan 0.000 0.451 137 D N 0.176 120.248 120.400 -0.546 0.000 2.178 137 D HA -0.127 4.499 4.640 -0.024 0.000 0.201 137 D C 1.747 177.807 176.300 -0.400 0.000 0.980 137 D CA 1.521 55.079 54.000 -0.737 0.000 0.842 137 D CB -0.909 39.570 40.800 -0.534 0.000 0.948 137 D HN 0.277 nan 8.370 nan 0.000 0.472 138 V N 1.187 120.904 119.914 -0.329 0.000 2.343 138 V HA -0.214 3.892 4.120 -0.024 0.000 0.247 138 V C 2.856 178.513 176.094 -0.728 0.000 1.051 138 V CA 1.081 63.162 62.300 -0.365 0.000 1.036 138 V CB -0.582 31.078 31.823 -0.271 0.000 0.654 138 V HN 0.192 nan 8.190 nan 0.000 0.451 139 L N -0.115 120.705 121.223 -0.672 0.000 2.079 139 L HA -0.235 4.090 4.340 -0.024 0.000 0.210 139 L C 2.569 179.001 176.870 -0.729 0.000 1.081 139 L CA 1.908 56.297 54.840 -0.751 0.000 0.752 139 L CB -0.568 41.408 42.059 -0.139 0.000 0.896 139 L HN 0.331 nan 8.230 nan 0.000 0.433 140 K N -0.018 119.901 120.400 -0.802 0.000 2.148 140 K HA -0.155 4.151 4.320 -0.024 0.000 0.204 140 K C 2.026 178.393 176.600 -0.389 0.000 1.050 140 K CA 1.638 57.390 56.287 -0.892 0.000 0.942 140 K CB 0.012 32.092 32.500 -0.701 0.000 0.724 140 K HN 0.401 nan 8.250 nan 0.000 0.446 141 T N -1.884 112.499 114.554 -0.284 0.000 3.035 141 T HA -0.061 4.274 4.350 -0.024 0.000 0.268 141 T C 1.613 176.424 174.700 0.184 0.000 1.109 141 T CA 0.599 62.710 62.100 0.017 0.000 1.119 141 T CB -0.505 68.489 68.868 0.210 0.000 0.900 141 T HN 0.218 nan 8.240 nan 0.000 0.503 142 F N 2.000 121.844 119.950 -0.177 0.000 2.333 142 F HA -0.079 4.437 4.527 -0.019 0.000 0.300 142 F C 2.774 178.532 175.800 -0.070 0.000 1.083 142 F CA 0.589 58.391 58.000 -0.331 0.000 1.395 142 F CB -0.258 38.492 39.000 -0.417 0.000 1.056 142 F HN 0.314 nan 8.300 nan 0.000 0.529 143 Q N -0.655 119.218 119.800 0.122 0.000 2.354 143 Q HA 0.010 4.335 4.340 -0.024 0.000 0.203 143 Q C 0.546 176.610 176.000 0.106 0.000 0.933 143 Q CA 0.373 56.227 55.803 0.085 0.000 0.901 143 Q CB -0.214 28.537 28.738 0.022 0.000 1.007 143 Q HN 0.074 nan 8.270 nan 0.000 0.495 144 T N 4.222 118.861 114.554 0.141 0.000 2.792 144 T HA 0.068 4.404 4.350 -0.024 0.000 0.286 144 T C -2.350 172.431 174.700 0.134 0.000 0.970 144 T CA -0.782 61.394 62.100 0.127 0.000 1.187 144 T CB 0.226 69.179 68.868 0.143 0.000 0.915 144 T HN 0.006 nan 8.240 nan 0.000 0.529 145 P HA 0.057 nan 4.420 nan 0.000 0.262 145 P C 0.388 177.730 177.300 0.069 0.000 1.182 145 P CA 0.051 63.195 63.100 0.073 0.000 0.761 145 P CB 0.250 31.979 31.700 0.048 0.000 0.795 146 N N 0.451 119.193 118.700 0.071 0.000 2.714 146 N HA -0.200 4.525 4.740 -0.024 0.000 0.250 146 N C 0.316 175.857 175.510 0.051 0.000 1.117 146 N CA 0.578 53.659 53.050 0.053 0.000 0.719 146 N CB -1.425 37.078 38.487 0.027 0.000 1.081 146 N HN 0.326 nan 8.380 nan 0.000 0.557 147 L N -2.308 118.974 121.223 0.099 0.000 2.467 147 L HA 0.357 4.682 4.340 -0.024 0.000 0.213 147 L C -0.007 176.863 176.870 -0.000 0.000 1.053 147 L CA 0.955 55.823 54.840 0.046 0.000 0.847 147 L CB 0.288 42.413 42.059 0.109 0.000 1.075 147 L HN 0.235 nan 8.230 nan 0.000 0.479 148 W N 0.439 121.797 121.300 0.098 0.000 2.844 148 W HA 0.492 5.136 4.660 -0.027 0.000 0.340 148 W C -0.382 176.136 176.519 -0.001 0.000 1.093 148 W CA -0.711 56.695 57.345 0.100 0.000 1.212 148 W CB 1.217 30.774 29.460 0.163 0.000 1.422 148 W HN -0.365 nan 8.180 nan 0.000 0.515 149 K N 1.957 122.454 120.400 0.162 0.000 2.205 149 K HA 0.093 4.399 4.320 -0.024 0.000 0.279 149 K C 0.304 176.920 176.600 0.028 0.000 1.027 149 K CA -0.532 55.731 56.287 -0.040 0.000 0.932 149 K CB 1.300 33.567 32.500 -0.389 0.000 1.032 149 K HN 0.410 nan 8.250 nan 0.000 0.466 150 D N 2.202 122.611 120.400 0.015 0.000 2.123 150 D HA -0.203 4.422 4.640 -0.024 0.000 0.196 150 D C 1.750 178.056 176.300 0.011 0.000 0.992 150 D CA 1.465 55.465 54.000 -0.000 0.000 0.833 150 D CB -0.108 40.694 40.800 0.003 0.000 0.954 150 D HN 0.687 nan 8.370 nan 0.000 0.455 151 A N 0.725 123.564 122.820 0.031 0.000 1.917 151 A HA -0.250 4.056 4.320 -0.024 0.000 0.219 151 A C 1.929 179.626 177.584 0.189 0.000 1.182 151 A CA 1.684 53.774 52.037 0.088 0.000 0.633 151 A CB -1.039 18.024 19.000 0.105 0.000 0.819 151 A HN 0.445 nan 8.150 nan 0.000 0.448 152 H N -0.929 118.182 119.070 0.068 0.000 2.357 152 H HA -0.015 4.526 4.556 -0.025 0.000 0.301 152 H C 2.084 177.415 175.328 0.004 0.000 1.082 152 H CA 1.136 57.247 56.048 0.104 0.000 1.342 152 H CB -0.110 29.794 29.762 0.237 0.000 1.389 152 H HN 0.449 nan 8.280 nan 0.000 0.511 153 I N 0.899 121.472 120.570 0.005 0.000 2.208 153 I HA -0.316 3.839 4.170 -0.024 0.000 0.245 153 I C 2.769 178.743 176.117 -0.238 0.000 1.097 153 I CA 1.326 62.401 61.300 -0.375 0.000 1.363 153 I CB -0.315 37.315 38.000 -0.617 0.000 1.051 153 I HN 0.341 nan 8.210 nan 0.000 0.413 154 Q N 1.011 120.739 119.800 -0.120 0.000 2.050 154 Q HA -0.292 4.033 4.340 -0.024 0.000 0.202 154 Q C 2.197 178.098 176.000 -0.165 0.000 0.980 154 Q CA 2.033 57.763 55.803 -0.121 0.000 0.840 154 Q CB -0.081 28.639 28.738 -0.030 0.000 0.898 154 Q HN 0.495 nan 8.270 nan 0.000 0.424 155 E N 0.126 120.292 120.200 -0.057 0.000 2.077 155 E HA -0.206 4.130 4.350 -0.024 0.000 0.193 155 E C 1.998 178.601 176.600 0.004 0.000 0.989 155 E CA 1.263 57.633 56.400 -0.049 0.000 0.800 155 E CB -0.169 29.555 29.700 0.040 0.000 0.746 155 E HN 0.478 nan 8.360 nan 0.000 0.452 156 I N 0.884 121.498 120.570 0.073 0.000 2.163 156 I HA -0.264 3.892 4.170 -0.024 0.000 0.243 156 I C 2.478 178.637 176.117 0.069 0.000 1.085 156 I CA 1.492 62.886 61.300 0.157 0.000 1.347 156 I CB -0.266 37.764 38.000 0.051 0.000 1.044 156 I HN 0.207 nan 8.210 nan 0.000 0.408 157 V N -2.810 117.049 119.914 -0.092 0.000 3.506 157 V HA 0.006 4.112 4.120 -0.024 0.000 0.263 157 V C 1.887 177.816 176.094 -0.275 0.000 1.203 157 V CA 1.027 63.255 62.300 -0.119 0.000 1.133 157 V CB -0.140 31.628 31.823 -0.093 0.000 0.802 157 V HN 0.444 nan 8.190 nan 0.000 0.459 158 E N 0.857 120.808 120.200 -0.415 0.000 2.206 158 E HA -0.020 4.316 4.350 -0.024 0.000 0.195 158 E C 2.148 178.580 176.600 -0.281 0.000 0.935 158 E CA 0.446 56.575 56.400 -0.451 0.000 0.875 158 E CB 0.198 29.566 29.700 -0.554 0.000 0.841 158 E HN 0.582 nan 8.360 nan 0.000 0.477 159 K N -0.984 119.200 120.400 -0.360 0.000 2.098 159 K HA 0.038 4.344 4.320 -0.024 0.000 0.203 159 K C 0.478 176.639 176.600 -0.731 0.000 1.051 159 K CA 0.649 56.567 56.287 -0.616 0.000 0.957 159 K CB 0.201 32.154 32.500 -0.912 0.000 0.738 159 K HN -0.036 nan 8.250 nan 0.000 0.447 160 F N -0.663 119.227 119.950 -0.100 0.000 3.022 160 F HA 0.524 5.036 4.527 -0.024 0.000 0.193 160 F C 0.924 176.719 175.800 -0.009 0.000 1.462 160 F CA -0.535 57.429 58.000 -0.059 0.000 0.914 160 F CB 0.238 39.209 39.000 -0.050 0.000 2.028 160 F HN -0.033 nan 8.300 nan 0.000 0.451 161 G N -0.488 108.471 108.800 0.266 0.000 2.649 161 G HA2 0.569 4.515 3.960 -0.024 0.000 0.290 161 G HA3 0.569 4.515 3.960 -0.024 0.000 0.290 161 G C -2.652 172.336 174.900 0.147 0.000 1.426 161 G CA -0.596 44.609 45.100 0.174 0.000 0.794 161 G HN 0.376 nan 8.290 nan 0.000 0.483 162 L N 0.378 121.684 121.223 0.137 0.000 2.438 162 L HA 0.762 5.088 4.340 -0.024 0.000 0.270 162 L C -1.068 175.878 176.870 0.127 0.000 0.972 162 L CA -0.785 54.121 54.840 0.110 0.000 0.831 162 L CB 2.085 44.206 42.059 0.104 0.000 1.273 162 L HN 0.393 nan 8.230 nan 0.000 0.405 163 V N 4.382 124.341 119.914 0.075 0.000 2.409 163 V HA 0.423 4.529 4.120 -0.024 0.000 0.291 163 V C -0.440 175.645 176.094 -0.014 0.000 1.020 163 V CA -0.586 61.745 62.300 0.052 0.000 0.848 163 V CB 1.506 33.325 31.823 -0.006 0.000 0.990 163 V HN 0.904 nan 8.190 nan 0.000 0.430 164 C N 6.442 125.725 119.300 -0.029 0.000 2.303 164 C HA 0.773 5.218 4.460 -0.024 0.000 0.326 164 C C -0.027 174.913 174.990 -0.083 0.000 1.285 164 C CA -0.235 58.750 59.018 -0.056 0.000 1.675 164 C CB 0.586 28.302 27.740 -0.039 0.000 2.289 164 C HN 0.709 nan 8.230 nan 0.000 0.512 165 V N 6.068 125.937 119.914 -0.076 0.000 2.472 165 V HA 0.575 4.680 4.120 -0.024 0.000 0.290 165 V C 1.154 177.218 176.094 -0.050 0.000 1.037 165 V CA -0.066 62.194 62.300 -0.066 0.000 0.908 165 V CB 1.458 33.252 31.823 -0.049 0.000 0.985 165 V HN 1.132 nan 8.190 nan 0.000 0.454 166 G N 4.551 113.327 108.800 -0.041 0.000 2.491 166 G HA2 0.403 4.348 3.960 -0.024 0.000 0.238 166 G HA3 0.403 4.348 3.960 -0.024 0.000 0.238 166 G C -0.214 174.691 174.900 0.008 0.000 1.277 166 G CA -0.318 44.772 45.100 -0.017 0.000 0.851 166 G HN 0.682 nan 8.290 nan 0.000 0.573 167 R N 0.950 121.481 120.500 0.052 0.000 2.604 167 R HA 0.286 4.612 4.340 -0.024 0.000 0.281 167 R C -0.929 175.467 176.300 0.159 0.000 1.020 167 R CA -0.964 55.196 56.100 0.099 0.000 0.899 167 R CB 2.266 32.624 30.300 0.096 0.000 1.205 167 R HN 0.368 nan 8.270 nan 0.000 0.450 168 V N 2.578 122.546 119.914 0.090 0.000 2.625 168 V HA -0.002 4.104 4.120 -0.024 0.000 0.305 168 V C 1.431 177.520 176.094 -0.009 0.000 1.055 168 V CA 2.328 64.648 62.300 0.033 0.000 1.209 168 V CB 0.409 32.236 31.823 0.006 0.000 0.877 168 V HN 1.238 nan 8.190 nan 0.000 0.489 169 S N 2.514 118.163 115.700 -0.085 0.000 2.659 169 S HA -0.214 4.241 4.470 -0.024 0.000 0.264 169 S C 0.143 174.516 174.600 -0.379 0.000 1.310 169 S CA 1.088 59.154 58.200 -0.223 0.000 1.262 169 S CB -1.898 nan 63.200 nan 0.000 1.548 169 S HN 0.986 nan 8.310 nan 0.000 0.657 170 H N 0.426 119.493 119.070 -0.004 0.000 2.492 170 H HA 0.630 5.168 4.556 -0.031 0.000 0.345 170 H C -0.732 174.480 175.328 -0.193 0.000 1.136 170 H CA -0.293 55.745 56.048 -0.016 0.000 1.202 170 H CB 1.539 31.362 29.762 0.102 0.000 1.524 170 H HN 0.326 nan 8.280 nan 0.000 0.506 171 D N 3.543 123.717 120.400 -0.378 0.000 2.460 171 D HA 0.225 4.850 4.640 -0.024 0.000 0.268 171 D C -1.855 173.994 176.300 -0.753 0.000 1.153 171 D CA -2.245 51.486 54.000 -0.449 0.000 0.929 171 D CB 0.942 41.535 40.800 -0.344 0.000 1.015 171 D HN 0.268 nan 8.370 nan 0.000 0.502 172 P HA -0.229 nan 4.420 nan 0.000 0.216 172 P C 1.025 178.235 177.300 -0.150 0.000 1.157 172 P CA 1.407 64.378 63.100 -0.215 0.000 0.880 172 P CB 0.270 31.927 31.700 -0.072 0.000 0.791 173 K N -0.985 119.332 120.400 -0.138 0.000 2.103 173 K HA -0.093 4.213 4.320 -0.024 0.000 0.207 173 K C 2.364 178.924 176.600 -0.066 0.000 1.048 173 K CA 1.677 57.919 56.287 -0.076 0.000 0.930 173 K CB -1.049 31.412 32.500 -0.066 0.000 0.716 173 K HN 0.211 nan 8.250 nan 0.000 0.444 174 G N -0.004 108.713 108.800 -0.139 0.000 2.421 174 G HA2 -0.193 3.752 3.960 -0.024 0.000 0.217 174 G HA3 -0.193 3.752 3.960 -0.024 0.000 0.217 174 G C 1.259 176.192 174.900 0.055 0.000 1.143 174 G CA 0.403 45.460 45.100 -0.072 0.000 0.784 174 G HN 0.307 nan 8.290 nan 0.000 0.541 175 Y N 0.388 120.704 120.300 0.026 0.000 2.145 175 Y HA -0.082 4.452 4.550 -0.027 0.000 0.286 175 Y C 2.786 178.711 175.900 0.041 0.000 1.145 175 Y CA 0.367 58.488 58.100 0.036 0.000 1.148 175 Y CB -0.122 38.355 38.460 0.027 0.000 0.981 175 Y HN 0.112 nan 8.280 nan 0.000 0.507 176 I N -0.035 120.646 120.570 0.185 0.000 2.142 176 I HA -0.330 3.826 4.170 -0.024 0.000 0.240 176 I C 2.674 178.837 176.117 0.076 0.000 1.078 176 I CA 1.173 62.541 61.300 0.113 0.000 1.343 176 I CB -0.563 37.477 38.000 0.066 0.000 1.046 176 I HN 0.173 nan 8.210 nan 0.000 0.405 177 A N 0.293 123.146 122.820 0.055 0.000 1.972 177 A HA -0.197 4.109 4.320 -0.024 0.000 0.219 177 A C 2.068 179.679 177.584 0.045 0.000 1.169 177 A CA 1.564 53.623 52.037 0.036 0.000 0.635 177 A CB -0.521 18.491 19.000 0.020 0.000 0.810 177 A HN 0.511 nan 8.150 nan 0.000 0.446 178 E N -0.215 120.028 120.200 0.071 0.000 2.489 178 E HA 0.057 4.392 4.350 -0.024 0.000 0.193 178 E C 0.229 176.869 176.600 0.065 0.000 1.057 178 E CA 0.202 56.644 56.400 0.070 0.000 0.866 178 E CB 0.126 29.883 29.700 0.093 0.000 0.916 178 E HN 0.378 nan 8.360 nan 0.000 0.500 179 S N 2.076 117.817 115.700 0.068 0.000 2.422 179 S HA 0.157 4.613 4.470 -0.024 0.000 0.308 179 S C -1.559 173.057 174.600 0.026 0.000 1.097 179 S CA -1.972 56.259 58.200 0.051 0.000 1.099 179 S CB 1.030 64.269 63.200 0.066 0.000 0.976 179 S HN -0.120 nan 8.310 nan 0.000 0.471 180 P HA -0.123 nan 4.420 nan 0.000 0.219 180 P C 1.317 178.611 177.300 -0.011 0.000 1.146 180 P CA 1.150 64.250 63.100 -0.001 0.000 0.808 180 P CB 0.142 31.843 31.700 0.002 0.000 0.779 181 I N -0.918 119.654 120.570 0.003 0.000 2.296 181 I HA -0.139 4.017 4.170 -0.024 0.000 0.242 181 I C 2.723 178.886 176.117 0.076 0.000 1.087 181 I CA 0.803 62.122 61.300 0.032 0.000 1.393 181 I CB -0.534 37.470 38.000 0.007 0.000 1.093 181 I HN -0.177 nan 8.210 nan 0.000 0.421 182 L N 0.953 122.203 121.223 0.045 0.000 2.046 182 L HA -0.191 4.135 4.340 -0.024 0.000 0.208 182 L C 2.758 179.656 176.870 0.046 0.000 1.077 182 L CA 1.469 56.351 54.840 0.070 0.000 0.747 182 L CB -0.710 41.395 42.059 0.077 0.000 0.896 182 L HN 0.344 nan 8.230 nan 0.000 0.432 183 R N -0.530 119.977 120.500 0.011 0.000 2.241 183 R HA -0.130 4.195 4.340 -0.024 0.000 0.224 183 R C 1.774 178.034 176.300 -0.068 0.000 1.101 183 R CA 0.965 57.058 56.100 -0.012 0.000 0.995 183 R CB -0.272 30.023 30.300 -0.007 0.000 0.870 183 R HN 0.259 nan 8.270 nan 0.000 0.463 184 M N 0.756 120.261 119.600 -0.157 0.000 2.558 184 M HA 0.041 4.507 4.480 -0.024 0.000 0.255 184 M C 0.418 176.411 176.300 -0.512 0.000 1.113 184 M CA 1.018 56.105 55.300 -0.355 0.000 1.097 184 M CB -0.269 32.019 32.600 -0.521 0.000 1.426 184 M HN 0.244 nan 8.290 nan 0.000 0.488 185 H N -0.943 118.129 119.070 0.003 0.000 2.562 185 H HA 0.304 4.845 4.556 -0.025 0.000 0.249 185 H C 0.828 176.167 175.328 0.018 0.000 1.195 185 H CA -0.089 55.967 56.048 0.013 0.000 0.938 185 H CB 0.048 29.809 29.762 -0.001 0.000 1.891 185 H HN 0.396 nan 8.280 nan 0.000 0.595 186 Q N -0.054 119.791 119.800 0.075 0.000 2.297 186 Q HA -0.174 4.152 4.340 -0.024 0.000 0.208 186 Q C 1.939 177.939 176.000 -0.000 0.000 0.981 186 Q CA 0.984 56.804 55.803 0.029 0.000 0.876 186 Q CB 0.097 28.842 28.738 0.013 0.000 0.921 186 Q HN 0.516 nan 8.270 nan 0.000 0.446 187 H N 0.685 119.751 119.070 -0.007 0.000 2.457 187 H HA -0.019 4.523 4.556 -0.023 0.000 0.294 187 H C 0.557 175.848 175.328 -0.062 0.000 1.064 187 H CA 1.169 57.214 56.048 -0.004 0.000 1.330 187 H CB 0.292 30.085 29.762 0.051 0.000 1.395 187 H HN 0.340 nan 8.280 nan 0.000 0.541 188 N N -0.192 118.551 118.700 0.072 0.000 2.270 188 N HA 0.168 4.893 4.740 -0.024 0.000 0.198 188 N C -0.457 174.969 175.510 -0.140 0.000 1.117 188 N CA -0.149 52.924 53.050 0.038 0.000 0.845 188 N CB 0.991 39.561 38.487 0.139 0.000 0.980 188 N HN 0.162 nan 8.380 nan 0.000 0.486 189 I N 1.348 121.749 120.570 -0.282 0.000 2.389 189 I HA 0.208 4.364 4.170 -0.024 0.000 0.288 189 I C -0.537 175.345 176.117 -0.392 0.000 0.999 189 I CA -0.663 60.518 61.300 -0.199 0.000 1.129 189 I CB 0.992 38.961 38.000 -0.051 0.000 1.288 189 I HN 0.080 nan 8.210 nan 0.000 0.444 190 H N 7.254 126.317 119.070 -0.011 0.000 2.511 190 H HA 0.435 4.975 4.556 -0.026 0.000 0.328 190 H C -0.687 174.565 175.328 -0.126 0.000 1.044 190 H CA -0.680 55.358 56.048 -0.017 0.000 1.212 190 H CB 2.110 31.890 29.762 0.030 0.000 1.428 190 H HN 0.366 nan 8.280 nan 0.000 0.483 191 L N 2.853 124.016 121.223 -0.100 0.000 2.261 191 L HA 0.413 4.738 4.340 -0.024 0.000 0.289 191 L C 0.458 177.034 176.870 -0.489 0.000 1.059 191 L CA -0.715 54.009 54.840 -0.193 0.000 0.816 191 L CB 0.846 42.839 42.059 -0.109 0.000 1.191 191 L HN 0.540 nan 8.230 nan 0.000 0.431 192 A N 5.079 127.625 122.820 -0.457 0.000 2.260 192 A HA 0.463 4.769 4.320 -0.024 0.000 0.314 192 A C -0.096 177.376 177.584 -0.188 0.000 1.257 192 A CA -0.768 50.974 52.037 -0.491 0.000 0.871 192 A CB 0.457 19.288 19.000 -0.282 0.000 1.166 192 A HN 0.745 nan 8.150 nan 0.000 0.522 193 K N 1.774 122.107 120.400 -0.112 0.000 2.298 193 K HA 0.384 4.690 4.320 -0.024 0.000 0.280 193 K C -0.508 176.083 176.600 -0.015 0.000 1.032 193 K CA -0.329 55.932 56.287 -0.043 0.000 0.958 193 K CB 1.042 33.535 32.500 -0.012 0.000 0.978 193 K HN 0.422 nan 8.250 nan 0.000 0.472 194 E N 4.316 124.510 120.200 -0.010 0.000 2.267 194 E HA 0.152 4.487 4.350 -0.024 0.000 0.241 194 E C -1.727 174.877 176.600 0.007 0.000 0.950 194 E CA -2.653 53.749 56.400 0.003 0.000 0.776 194 E CB 0.821 30.523 29.700 0.002 0.000 1.207 194 E HN 0.509 nan 8.360 nan 0.000 0.436 195 P HA -0.109 nan 4.420 nan 0.000 0.223 195 P C -0.093 177.212 177.300 0.009 0.000 1.144 195 P CA 0.442 63.548 63.100 0.010 0.000 0.783 195 P CB 0.324 32.034 31.700 0.016 0.000 0.771 196 V N 1.683 121.603 119.914 0.011 0.000 2.347 196 V HA 0.155 4.261 4.120 -0.024 0.000 0.280 196 V C 0.655 176.753 176.094 0.006 0.000 1.021 196 V CA -0.409 61.897 62.300 0.009 0.000 0.847 196 V CB 1.250 33.083 31.823 0.016 0.000 0.990 196 V HN -0.017 nan 8.190 nan 0.000 0.444 197 Q N 3.962 123.762 119.800 -0.000 0.000 3.004 197 Q HA 0.080 4.406 4.340 -0.024 0.000 0.256 197 Q C 0.611 176.606 176.000 -0.007 0.000 1.387 197 Q CA -0.020 55.780 55.803 -0.005 0.000 0.962 197 Q CB -0.135 28.597 28.738 -0.010 0.000 1.676 197 Q HN 0.648 nan 8.270 nan 0.000 0.568 198 N N 2.348 121.047 118.700 -0.003 0.000 2.994 198 N HA -0.011 4.715 4.740 -0.024 0.000 0.306 198 N C -0.907 174.593 175.510 -0.017 0.000 1.348 198 N CA 0.010 53.057 53.050 -0.004 0.000 1.109 198 N CB 0.425 38.917 38.487 0.009 0.000 1.415 198 N HN 0.408 nan 8.380 nan 0.000 0.529 199 E N 1.504 121.690 120.200 -0.024 0.000 1.936 199 E HA 0.217 4.552 4.350 -0.024 0.000 0.267 199 E C -0.243 176.328 176.600 -0.048 0.000 1.076 199 E CA -0.128 56.253 56.400 -0.032 0.000 0.870 199 E CB 0.921 30.610 29.700 -0.019 0.000 1.093 199 E HN 0.443 nan 8.360 nan 0.000 0.411 200 I N 2.184 122.722 120.570 -0.054 0.000 2.377 200 I HA 0.128 4.284 4.170 -0.024 0.000 0.293 200 I C 0.394 176.482 176.117 -0.049 0.000 0.987 200 I CA -0.589 60.686 61.300 -0.043 0.000 1.185 200 I CB 1.610 39.590 38.000 -0.034 0.000 1.341 200 I HN 0.286 nan 8.210 nan 0.000 0.455 201 S N 4.399 120.103 115.700 0.007 0.000 2.475 201 S HA 0.562 5.017 4.470 -0.024 0.000 0.298 201 S C 0.814 175.436 174.600 0.036 0.000 1.119 201 S CA -0.376 57.831 58.200 0.011 0.000 1.085 201 S CB 1.936 65.158 63.200 0.036 0.000 1.028 201 S HN 0.747 nan 8.310 nan 0.000 0.489 202 A N 3.357 126.179 122.820 0.004 0.000 2.024 202 A HA -0.018 4.288 4.320 -0.024 0.000 0.220 202 A C 2.086 179.648 177.584 -0.038 0.000 1.164 202 A CA 2.171 54.203 52.037 -0.008 0.000 0.643 202 A CB -1.665 17.359 19.000 0.040 0.000 0.806 202 A HN 0.890 nan 8.150 nan 0.000 0.451 203 T N -1.612 112.944 114.554 0.003 0.000 2.746 203 T HA -0.186 4.150 4.350 -0.024 0.000 0.267 203 T C 1.774 176.474 174.700 -0.000 0.000 1.039 203 T CA 1.724 63.823 62.100 -0.001 0.000 1.142 203 T CB -0.407 68.478 68.868 0.028 0.000 0.866 203 T HN 0.651 nan 8.240 nan 0.000 0.444 204 Y N 1.706 121.977 120.300 -0.048 0.000 2.242 204 Y HA -0.087 4.463 4.550 -0.000 0.000 0.291 204 Y C 1.985 177.850 175.900 -0.059 0.000 1.137 204 Y CA 0.691 58.766 58.100 -0.042 0.000 1.181 204 Y CB -0.398 38.042 38.460 -0.033 0.000 0.989 204 Y HN 0.063 nan 8.280 nan 0.000 0.527 205 I N 0.790 121.258 120.570 -0.170 0.000 2.163 205 I HA -0.316 3.840 4.170 -0.024 0.000 0.243 205 I C 2.426 178.338 176.117 -0.342 0.000 1.085 205 I CA 1.647 62.792 61.300 -0.258 0.000 1.347 205 I CB -1.327 36.584 38.000 -0.148 0.000 1.044 205 I HN 0.312 nan 8.210 nan 0.000 0.408 206 R N 0.053 120.358 120.500 -0.326 0.000 2.073 206 R HA -0.165 4.160 4.340 -0.024 0.000 0.234 206 R C 2.414 178.599 176.300 -0.192 0.000 1.134 206 R CA 1.320 57.230 56.100 -0.317 0.000 0.952 206 R CB -0.416 29.732 30.300 -0.255 0.000 0.850 206 R HN 0.324 nan 8.270 nan 0.000 0.433 207 R N 0.802 121.181 120.500 -0.203 0.000 2.073 207 R HA -0.121 4.205 4.340 -0.024 0.000 0.234 207 R C 2.244 178.407 176.300 -0.229 0.000 1.134 207 R CA 1.547 57.547 56.100 -0.167 0.000 0.952 207 R CB -0.267 29.955 30.300 -0.129 0.000 0.850 207 R HN 0.228 nan 8.270 nan 0.000 0.433 208 A N 1.060 123.618 122.820 -0.437 0.000 1.883 208 A HA -0.165 4.141 4.320 -0.024 0.000 0.217 208 A C 2.205 179.671 177.584 -0.196 0.000 1.186 208 A CA 1.410 53.213 52.037 -0.390 0.000 0.624 208 A CB -0.639 17.980 19.000 -0.636 0.000 0.822 208 A HN 0.362 nan 8.150 nan 0.000 0.444 209 L N -0.677 120.443 121.223 -0.171 0.000 2.046 209 L HA -0.142 4.184 4.340 -0.024 0.000 0.208 209 L C 2.838 179.691 176.870 -0.028 0.000 1.077 209 L CA 1.120 55.919 54.840 -0.068 0.000 0.747 209 L CB -0.766 41.281 42.059 -0.020 0.000 0.896 209 L HN 0.498 nan 8.230 nan 0.000 0.432 210 G N -0.861 107.922 108.800 -0.030 0.000 2.442 210 G HA2 -0.258 3.687 3.960 -0.024 0.000 0.219 210 G HA3 -0.258 3.687 3.960 -0.024 0.000 0.219 210 G C 1.386 176.275 174.900 -0.018 0.000 1.141 210 G CA 0.397 45.493 45.100 -0.006 0.000 0.763 210 G HN 0.461 nan 8.290 nan 0.000 0.554 211 Q N -0.239 119.538 119.800 -0.039 0.000 2.365 211 Q HA 0.305 4.631 4.340 -0.024 0.000 0.203 211 Q C 1.583 177.570 176.000 -0.021 0.000 0.929 211 Q CA 0.196 55.983 55.803 -0.027 0.000 0.948 211 Q CB 0.376 29.096 28.738 -0.031 0.000 1.043 211 Q HN 0.467 nan 8.270 nan 0.000 0.505 212 G N 1.187 109.973 108.800 -0.023 0.000 2.153 212 G HA2 -0.307 3.639 3.960 -0.024 0.000 0.252 212 G HA3 -0.307 3.639 3.960 -0.024 0.000 0.252 212 G C -0.083 174.807 174.900 -0.017 0.000 0.994 212 G CA 0.081 45.172 45.100 -0.016 0.000 0.698 212 G HN 0.353 nan 8.290 nan 0.000 0.521 213 Q N -0.078 119.704 119.800 -0.029 0.000 2.221 213 Q HA 0.583 4.909 4.340 -0.024 0.000 0.242 213 Q C 0.615 176.601 176.000 -0.023 0.000 0.940 213 Q CA 0.003 55.795 55.803 -0.019 0.000 0.896 213 Q CB 1.358 30.085 28.738 -0.019 0.000 1.226 213 Q HN 0.302 nan 8.270 nan 0.000 0.463 214 S N -0.021 115.680 115.700 0.001 0.000 2.564 214 S HA 0.191 4.647 4.470 -0.024 0.000 0.278 214 S C 0.334 174.939 174.600 0.009 0.000 1.333 214 S CA -0.539 57.661 58.200 0.000 0.000 1.048 214 S CB 0.448 63.660 63.200 0.021 0.000 0.900 214 S HN 0.515 nan 8.310 nan 0.000 0.505 215 V N 1.895 121.799 119.914 -0.015 0.000 3.166 215 V HA 0.480 4.586 4.120 -0.024 0.000 0.332 215 V C 0.379 176.456 176.094 -0.028 0.000 1.434 215 V CA -0.646 61.657 62.300 0.005 0.000 1.121 215 V CB -0.805 31.002 31.823 -0.027 0.000 1.062 215 V HN 0.790 nan 8.190 nan 0.000 0.489 216 K N 0.846 121.185 120.400 -0.103 0.000 2.489 216 K HA 0.153 4.458 4.320 -0.024 0.000 0.278 216 K C 0.147 176.584 176.600 -0.272 0.000 1.000 216 K CA 0.626 56.711 56.287 -0.337 0.000 1.012 216 K CB -0.051 32.117 32.500 -0.554 0.000 0.903 216 K HN 0.488 nan 8.250 nan 0.000 0.485 217 Y N 0.441 120.762 120.300 0.034 0.000 4.929 217 Y HA -0.322 4.211 4.550 -0.028 0.000 0.253 217 Y C 0.632 176.551 175.900 0.033 0.000 0.946 217 Y CA 0.422 58.541 58.100 0.032 0.000 1.905 217 Y CB -1.636 36.841 38.460 0.028 0.000 1.400 217 Y HN 0.531 nan 8.280 nan 0.000 0.531 218 L N -0.177 121.114 121.223 0.112 0.000 2.500 218 L HA 0.331 4.657 4.340 -0.024 0.000 0.219 218 L C 0.901 177.804 176.870 0.055 0.000 1.057 218 L CA 0.591 55.484 54.840 0.088 0.000 0.854 218 L CB 0.563 42.680 42.059 0.098 0.000 1.078 218 L HN 0.298 nan 8.230 nan 0.000 0.480 219 I N -4.061 116.529 120.570 0.034 0.000 2.969 219 I HA 0.571 4.727 4.170 -0.024 0.000 0.307 219 I C -2.777 173.350 176.117 0.017 0.000 1.149 219 I CA -2.509 58.811 61.300 0.032 0.000 1.008 219 I CB 1.952 39.970 38.000 0.029 0.000 1.232 219 I HN -0.282 nan 8.210 nan 0.000 0.435 220 P HA 0.087 nan 4.420 nan 0.000 0.267 220 P C -0.311 176.987 177.300 -0.003 0.000 1.200 220 P CA 0.104 63.213 63.100 0.015 0.000 0.772 220 P CB 0.508 32.218 31.700 0.017 0.000 0.855 221 D N 2.084 122.475 120.400 -0.016 0.000 2.149 221 D HA -0.177 4.448 4.640 -0.024 0.000 0.198 221 D C 1.844 178.150 176.300 0.010 0.000 0.990 221 D CA 1.836 55.819 54.000 -0.029 0.000 0.839 221 D CB -0.470 40.314 40.800 -0.026 0.000 0.948 221 D HN 0.373 nan 8.370 nan 0.000 0.460 222 A N 0.453 123.289 122.820 0.027 0.000 2.015 222 A HA -0.087 4.219 4.320 -0.024 0.000 0.219 222 A C 2.479 180.117 177.584 0.090 0.000 1.163 222 A CA 0.859 52.929 52.037 0.055 0.000 0.646 222 A CB -0.393 18.632 19.000 0.043 0.000 0.806 222 A HN 0.156 nan 8.150 nan 0.000 0.448 223 V N 0.014 119.966 119.914 0.064 0.000 2.453 223 V HA -0.194 3.912 4.120 -0.024 0.000 0.247 223 V C 2.340 178.514 176.094 0.134 0.000 1.048 223 V CA 1.644 63.998 62.300 0.090 0.000 1.049 223 V CB -0.621 31.233 31.823 0.051 0.000 0.672 223 V HN 0.562 nan 8.190 nan 0.000 0.457 224 I N 0.241 120.858 120.570 0.077 0.000 2.226 224 I HA -0.228 3.928 4.170 -0.024 0.000 0.245 224 I C 2.554 178.718 176.117 0.078 0.000 1.100 224 I CA 1.815 63.151 61.300 0.060 0.000 1.374 224 I CB -0.623 37.376 38.000 -0.003 0.000 1.057 224 I HN 0.302 nan 8.210 nan 0.000 0.413 225 T N -0.148 114.452 114.554 0.077 0.000 2.746 225 T HA -0.253 4.083 4.350 -0.024 0.000 0.267 225 T C 1.775 176.542 174.700 0.111 0.000 1.039 225 T CA 1.491 63.632 62.100 0.068 0.000 1.142 225 T CB -0.474 68.430 68.868 0.060 0.000 0.866 225 T HN 0.347 nan 8.240 nan 0.000 0.444 226 Y N 1.512 121.855 120.300 0.071 0.000 2.145 226 Y HA -0.134 4.402 4.550 -0.024 0.000 0.286 226 Y C 2.091 178.089 175.900 0.164 0.000 1.145 226 Y CA 1.113 59.306 58.100 0.155 0.000 1.148 226 Y CB -0.415 38.117 38.460 0.121 0.000 0.981 226 Y HN 0.141 nan 8.280 nan 0.000 0.507 227 I N 0.380 121.131 120.570 0.303 0.000 2.151 227 I HA -0.373 3.782 4.170 -0.024 0.000 0.243 227 I C 2.649 178.786 176.117 0.034 0.000 1.080 227 I CA 1.860 63.269 61.300 0.182 0.000 1.339 227 I CB -0.490 37.647 38.000 0.229 0.000 1.039 227 I HN 0.213 nan 8.210 nan 0.000 0.409 228 K N 0.846 121.258 120.400 0.019 0.000 2.002 228 K HA -0.233 4.073 4.320 -0.024 0.000 0.209 228 K C 1.714 178.245 176.600 -0.116 0.000 1.048 228 K CA 2.059 58.325 56.287 -0.035 0.000 0.930 228 K CB -0.159 32.325 32.500 -0.026 0.000 0.714 228 K HN 0.204 nan 8.250 nan 0.000 0.438 229 D N 0.062 120.354 120.400 -0.180 0.000 2.190 229 D HA -0.162 4.463 4.640 -0.024 0.000 0.200 229 D C 1.249 177.210 176.300 -0.565 0.000 0.992 229 D CA 1.182 54.960 54.000 -0.370 0.000 0.854 229 D CB -0.137 40.380 40.800 -0.471 0.000 0.936 229 D HN 0.421 nan 8.370 nan 0.000 0.462 230 H N -1.054 117.825 119.070 -0.318 0.000 2.505 230 H HA 0.308 4.849 4.556 -0.025 0.000 0.286 230 H C 1.046 176.228 175.328 -0.244 0.000 1.072 230 H CA 0.392 56.249 56.048 -0.319 0.000 1.141 230 H CB 0.491 29.919 29.762 -0.557 0.000 1.550 230 H HN 0.062 nan 8.280 nan 0.000 0.547 231 G N 2.022 110.749 108.800 -0.121 0.000 2.356 231 G HA2 -0.289 3.657 3.960 -0.024 0.000 0.296 231 G HA3 -0.289 3.657 3.960 -0.024 0.000 0.296 231 G C 0.229 175.052 174.900 -0.128 0.000 1.022 231 G CA 0.191 45.234 45.100 -0.095 0.000 0.961 231 G HN 0.304 nan 8.290 nan 0.000 0.510 232 L N -1.349 119.766 121.223 -0.180 0.000 2.421 232 L HA 0.456 4.782 4.340 -0.024 0.000 0.263 232 L C 1.418 178.149 176.870 -0.231 0.000 1.122 232 L CA -1.123 53.492 54.840 -0.375 0.000 0.804 232 L CB 0.423 42.119 42.059 -0.604 0.000 1.150 232 L HN 0.385 nan 8.230 nan 0.000 0.457 233 Y N -0.865 119.419 120.300 -0.027 0.000 3.225 233 Y HA -0.265 4.274 4.550 -0.019 0.000 0.211 233 Y C 0.880 176.762 175.900 -0.029 0.000 1.223 233 Y CA 0.357 58.443 58.100 -0.025 0.000 1.284 233 Y CB -2.193 36.251 38.460 -0.027 0.000 1.367 233 Y HN 0.776 nan 8.280 nan 0.000 0.566 234 T N 0.000 114.581 114.554 0.045 0.000 3.816 234 T HA 0.000 4.336 4.350 -0.024 0.000 0.228 234 T CA 0.000 62.115 62.100 0.025 0.000 1.349 234 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 234 T HN 0.000 nan 8.240 nan 0.000 0.658