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 3cf8_1_B DATA FIRST_RESID 11 DATA SEQUENCE QFFIEHILQI LPHRYPMLLV DRITELQANQ KIVAYKNITF NEDVFNGHFP DATA SEQUENCE NKPIFPGVLI VEGMAQSGGF LAFTSLWGFD PEIAKTKIVY FMTIDKVKFR DATA SEQUENCE IPVTPGDRLE YHLEVLKHKG MIWQVGGTAQ VDGKVVAEAE LKAMIAERE 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.618 176.000 -0.637 0.000 1.003 11 Q CA 0.000 55.592 55.803 -0.351 0.000 1.022 11 Q CB 0.000 28.570 28.738 -0.279 0.000 1.108 12 F N 2.692 122.449 119.950 -0.322 0.000 2.532 12 F HA 0.658 5.186 4.527 0.001 0.000 0.321 12 F C -0.524 175.118 175.800 -0.262 0.000 1.089 12 F CA -0.513 57.380 58.000 -0.179 0.000 0.926 12 F CB 1.259 40.187 39.000 -0.120 0.000 1.168 12 F HN 0.399 nan 8.300 nan 0.000 0.459 13 F N 1.653 121.863 119.950 0.434 0.000 2.518 13 F HA 0.383 4.911 4.527 0.001 0.000 0.338 13 F C 1.390 177.219 175.800 0.048 0.000 1.065 13 F CA -0.700 57.377 58.000 0.128 0.000 1.012 13 F CB 0.453 39.478 39.000 0.041 0.000 1.297 13 F HN 0.377 nan 8.300 nan 0.000 0.489 14 I N 1.555 122.229 120.570 0.172 0.000 2.185 14 I HA -0.280 3.893 4.170 0.006 0.000 0.246 14 I C 2.485 178.645 176.117 0.070 0.000 1.088 14 I CA 1.757 63.101 61.300 0.073 0.000 1.347 14 I CB -0.634 37.395 38.000 0.048 0.000 1.041 14 I HN 0.684 nan 8.210 nan 0.000 0.415 15 E N -0.371 119.834 120.200 0.008 0.000 2.110 15 E HA -0.296 4.057 4.350 0.006 0.000 0.193 15 E C 2.028 178.661 176.600 0.055 0.000 0.988 15 E CA 2.143 58.521 56.400 -0.037 0.000 0.804 15 E CB -1.048 28.563 29.700 -0.148 0.000 0.745 15 E HN 0.692 nan 8.360 nan 0.000 0.458 16 H N 1.012 120.245 119.070 0.273 0.000 2.357 16 H HA 0.087 4.646 4.556 0.004 0.000 0.301 16 H C 2.415 178.033 175.328 0.484 0.000 1.082 16 H CA 1.482 57.778 56.048 0.413 0.000 1.342 16 H CB -0.104 29.823 29.762 0.276 0.000 1.389 16 H HN 0.066 nan 8.280 nan 0.000 0.511 17 I N 0.650 121.455 120.570 0.392 0.000 2.163 17 I HA -0.295 3.879 4.170 0.006 0.000 0.243 17 I C 1.965 178.230 176.117 0.246 0.000 1.085 17 I CA 1.260 62.720 61.300 0.266 0.000 1.347 17 I CB -0.309 37.697 38.000 0.010 0.000 1.044 17 I HN 0.221 nan 8.210 nan 0.000 0.408 18 L N -0.049 121.283 121.223 0.181 0.000 2.127 18 L HA -0.260 4.083 4.340 0.006 0.000 0.211 18 L C 2.507 179.450 176.870 0.122 0.000 1.089 18 L CA 1.422 56.340 54.840 0.131 0.000 0.757 18 L CB -0.501 41.616 42.059 0.097 0.000 0.899 18 L HN 0.350 nan 8.230 nan 0.000 0.434 19 Q N -0.899 119.011 119.800 0.183 0.000 2.311 19 Q HA -0.079 4.265 4.340 0.006 0.000 0.203 19 Q C 1.869 177.862 176.000 -0.012 0.000 0.954 19 Q CA 0.696 56.561 55.803 0.103 0.000 0.885 19 Q CB 0.378 29.222 28.738 0.176 0.000 0.963 19 Q HN 0.451 nan 8.270 nan 0.000 0.471 20 I N -0.271 120.334 120.570 0.059 0.000 2.729 20 I HA 0.043 4.216 4.170 0.006 0.000 0.256 20 I C 0.853 176.864 176.117 -0.177 0.000 1.115 20 I CA 0.636 61.839 61.300 -0.162 0.000 1.446 20 I CB -0.349 37.567 38.000 -0.140 0.000 1.176 20 I HN 0.080 nan 8.210 nan 0.000 0.446 21 L N 3.266 124.513 121.223 0.039 0.000 2.326 21 L HA 0.209 4.552 4.340 0.006 0.000 0.278 21 L C -1.215 175.714 176.870 0.098 0.000 1.092 21 L CA -1.216 53.690 54.840 0.109 0.000 0.810 21 L CB 0.834 43.009 42.059 0.194 0.000 1.153 21 L HN -0.031 nan 8.230 nan 0.000 0.439 22 P HA -0.048 nan 4.420 nan 0.000 0.236 22 P C 0.059 177.348 177.300 -0.019 0.000 1.177 22 P CA 0.418 63.503 63.100 -0.024 0.000 0.773 22 P CB 0.059 31.692 31.700 -0.111 0.000 0.878 23 H N 0.819 119.886 119.070 -0.004 0.000 3.001 23 H HA 0.205 4.767 4.556 0.009 0.000 0.334 23 H C 1.104 176.441 175.328 0.014 0.000 1.034 23 H CA 0.775 56.824 56.048 0.001 0.000 1.420 23 H CB 0.227 29.989 29.762 0.001 0.000 1.405 23 H HN -0.051 nan 8.280 nan 0.000 0.593 24 R N 1.308 121.876 120.500 0.113 0.000 2.922 24 R HA 0.206 4.549 4.340 0.006 0.000 0.256 24 R C -0.806 175.564 176.300 0.117 0.000 1.138 24 R CA -1.333 54.832 56.100 0.109 0.000 0.995 24 R CB 0.723 31.072 30.300 0.082 0.000 1.226 24 R HN 0.635 nan 8.270 nan 0.000 0.481 25 Y N 3.510 123.824 120.300 0.024 0.000 2.811 25 Y HA 0.032 4.576 4.550 -0.010 0.000 0.334 25 Y C -1.131 174.770 175.900 0.002 0.000 1.247 25 Y CA -0.399 57.709 58.100 0.013 0.000 1.526 25 Y CB 0.520 38.984 38.460 0.007 0.000 1.284 25 Y HN 0.294 nan 8.280 nan 0.000 0.586 26 P HA 0.176 nan 4.420 nan 0.000 0.231 26 P C -0.451 176.627 177.300 -0.370 0.000 1.833 26 P CA 0.171 62.697 63.100 -0.956 0.000 1.023 26 P CB 0.350 31.360 31.700 -1.150 0.000 1.643 27 M N -0.349 119.157 119.600 -0.156 0.000 2.414 27 M HA 0.204 4.687 4.480 0.006 0.000 0.357 27 M C -0.125 176.205 176.300 0.051 0.000 1.059 27 M CA -0.514 54.761 55.300 -0.043 0.000 0.959 27 M CB 0.566 33.163 32.600 -0.005 0.000 1.522 27 M HN 0.011 nan 8.290 nan 0.000 0.551 28 L N 2.060 123.310 121.223 0.046 0.000 2.268 28 L HA 0.355 4.698 4.340 0.006 0.000 0.289 28 L C -0.048 176.829 176.870 0.012 0.000 1.064 28 L CA 0.438 55.302 54.840 0.039 0.000 0.824 28 L CB 0.157 42.263 42.059 0.079 0.000 1.202 28 L HN 0.242 nan 8.230 nan 0.000 0.433 29 L N 6.103 127.312 121.223 -0.023 0.000 3.110 29 L HA 0.377 4.720 4.340 0.006 0.000 0.266 29 L C -0.676 176.236 176.870 0.069 0.000 1.257 29 L CA -0.268 54.599 54.840 0.045 0.000 1.038 29 L CB 0.359 42.473 42.059 0.091 0.000 1.395 29 L HN 0.314 nan 8.230 nan 0.000 0.566 30 V N -1.129 118.782 119.914 -0.005 0.000 2.483 30 V HA 0.289 4.412 4.120 0.006 0.000 0.297 30 V C -0.080 175.952 176.094 -0.103 0.000 1.027 30 V CA -0.500 61.792 62.300 -0.013 0.000 0.855 30 V CB 2.186 33.945 31.823 -0.108 0.000 0.995 30 V HN 0.078 nan 8.190 nan 0.000 0.424 31 D N 2.625 122.911 120.400 -0.191 0.000 2.324 31 D HA 0.165 4.808 4.640 0.006 0.000 0.212 31 D C 0.817 176.905 176.300 -0.353 0.000 0.984 31 D CA 0.647 54.504 54.000 -0.240 0.000 0.885 31 D CB 0.880 41.535 40.800 -0.242 0.000 0.996 31 D HN 0.461 nan 8.370 nan 0.000 0.505 32 R N -0.211 119.946 120.500 -0.571 0.000 2.634 32 R HA 0.445 4.789 4.340 0.006 0.000 0.263 32 R C -1.773 174.246 176.300 -0.468 0.000 1.060 32 R CA -0.530 55.228 56.100 -0.569 0.000 0.898 32 R CB 1.532 31.397 30.300 -0.725 0.000 1.253 32 R HN -0.186 nan 8.270 nan 0.000 0.461 33 I N 2.678 123.052 120.570 -0.327 0.000 2.355 33 I HA 0.211 4.385 4.170 0.006 0.000 0.288 33 I C 1.264 177.314 176.117 -0.113 0.000 0.999 33 I CA -0.322 60.867 61.300 -0.185 0.000 1.163 33 I CB 2.147 40.049 38.000 -0.163 0.000 1.316 33 I HN 0.812 nan 8.210 nan 0.000 0.454 34 T N 0.760 115.285 114.554 -0.049 0.000 3.044 34 T HA 0.269 4.622 4.350 0.006 0.000 0.255 34 T C 0.588 175.281 174.700 -0.012 0.000 1.073 34 T CA 0.278 62.358 62.100 -0.032 0.000 1.125 34 T CB 0.218 69.097 68.868 0.019 0.000 0.908 34 T HN 0.512 nan 8.240 nan 0.000 0.480 35 E N -0.095 120.114 120.200 0.015 0.000 2.331 35 E HA 0.694 5.047 4.350 0.006 0.000 0.275 35 E C -2.079 174.577 176.600 0.094 0.000 0.895 35 E CA -0.779 55.647 56.400 0.043 0.000 0.753 35 E CB 2.837 32.550 29.700 0.022 0.000 1.216 35 E HN 0.191 nan 8.360 nan 0.000 0.434 36 L N 2.485 123.785 121.223 0.128 0.000 2.639 36 L HA 0.293 4.637 4.340 0.006 0.000 0.264 36 L C -1.763 175.187 176.870 0.134 0.000 0.948 36 L CA -0.135 54.803 54.840 0.165 0.000 0.912 36 L CB 1.509 43.742 42.059 0.290 0.000 1.294 36 L HN 0.522 nan 8.230 nan 0.000 0.412 37 Q N 3.972 123.836 119.800 0.108 0.000 2.357 37 Q HA 0.605 4.948 4.340 0.006 0.000 0.266 37 Q C -0.087 175.965 176.000 0.086 0.000 1.021 37 Q CA -0.697 55.159 55.803 0.089 0.000 0.784 37 Q CB 2.257 31.041 28.738 0.077 0.000 1.243 37 Q HN 0.748 nan 8.270 nan 0.000 0.465 38 A N 2.860 125.724 122.820 0.073 0.000 2.565 38 A HA -0.021 4.302 4.320 0.006 0.000 0.237 38 A C 0.479 178.108 177.584 0.074 0.000 1.053 38 A CA 0.304 52.372 52.037 0.053 0.000 0.755 38 A CB -0.135 18.881 19.000 0.026 0.000 0.980 38 A HN 0.999 nan 8.150 nan 0.000 0.506 39 N N -0.035 118.731 118.700 0.111 0.000 2.857 39 N HA -0.222 4.522 4.740 0.006 0.000 0.242 39 N C 0.784 176.390 175.510 0.161 0.000 0.983 39 N CA 2.269 55.422 53.050 0.171 0.000 0.934 39 N CB -0.892 37.652 38.487 0.095 0.000 1.115 39 N HN 0.862 nan 8.380 nan 0.000 0.593 40 Q N -0.968 118.913 119.800 0.136 0.000 2.517 40 Q HA 0.239 4.582 4.340 0.006 0.000 0.188 40 Q C 0.011 176.084 176.000 0.121 0.000 0.736 40 Q CA 0.471 56.342 55.803 0.115 0.000 0.834 40 Q CB 0.757 29.547 28.738 0.087 0.000 1.198 40 Q HN 0.435 nan 8.270 nan 0.000 0.596 41 K N -0.401 120.067 120.400 0.113 0.000 2.579 41 K HA 0.607 4.931 4.320 0.006 0.000 0.284 41 K C -1.702 174.962 176.600 0.106 0.000 0.990 41 K CA -0.701 55.654 56.287 0.113 0.000 0.880 41 K CB 1.827 34.390 32.500 0.105 0.000 1.488 41 K HN 0.147 nan 8.250 nan 0.000 0.425 42 I N 1.530 122.161 120.570 0.100 0.000 2.647 42 I HA 0.497 4.670 4.170 0.006 0.000 0.295 42 I C -1.701 174.432 176.117 0.027 0.000 1.078 42 I CA -1.134 60.214 61.300 0.080 0.000 1.048 42 I CB 2.311 40.369 38.000 0.097 0.000 1.239 42 I HN 0.509 nan 8.210 nan 0.000 0.421 43 V N 6.999 126.898 119.914 -0.025 0.000 2.443 43 V HA 0.859 4.982 4.120 0.006 0.000 0.293 43 V C -0.114 175.936 176.094 -0.073 0.000 1.021 43 V CA -0.262 61.946 62.300 -0.154 0.000 0.848 43 V CB 1.030 32.707 31.823 -0.243 0.000 0.998 43 V HN 0.845 nan 8.190 nan 0.000 0.424 44 A N 4.733 127.538 122.820 -0.026 0.000 2.530 44 A HA 1.072 5.395 4.320 0.006 0.000 0.288 44 A C -1.436 176.194 177.584 0.077 0.000 1.172 44 A CA -0.639 51.408 52.037 0.017 0.000 0.733 44 A CB 2.211 21.217 19.000 0.010 0.000 1.320 44 A HN 1.310 nan 8.150 nan 0.000 0.419 45 Y N -1.103 119.131 120.300 -0.110 0.000 2.625 45 Y HA 0.805 5.324 4.550 -0.052 0.000 0.338 45 Y C -0.882 174.917 175.900 -0.168 0.000 1.123 45 Y CA -1.051 56.889 58.100 -0.267 0.000 1.046 45 Y CB 1.536 39.851 38.460 -0.241 0.000 1.299 45 Y HN 0.705 nan 8.280 nan 0.000 0.464 46 K N 2.304 122.629 120.400 -0.124 0.000 2.397 46 K HA 0.416 4.739 4.320 0.006 0.000 0.253 46 K C -1.503 175.096 176.600 -0.001 0.000 0.932 46 K CA -0.819 55.428 56.287 -0.067 0.000 0.795 46 K CB 1.245 33.730 32.500 -0.024 0.000 1.159 46 K HN 0.872 nan 8.250 nan 0.000 0.424 47 N N 3.521 122.254 118.700 0.055 0.000 2.520 47 N HA 0.212 4.955 4.740 0.006 0.000 0.273 47 N C -0.503 174.985 175.510 -0.037 0.000 1.155 47 N CA -0.127 52.952 53.050 0.049 0.000 0.967 47 N CB 0.606 39.155 38.487 0.104 0.000 1.092 47 N HN 0.434 nan 8.380 nan 0.000 0.457 48 I N 1.182 121.720 120.570 -0.054 0.000 2.330 48 I HA 0.250 4.424 4.170 0.006 0.000 0.289 48 I C 0.827 176.996 176.117 0.085 0.000 1.001 48 I CA -0.314 60.973 61.300 -0.023 0.000 1.193 48 I CB 0.620 38.566 38.000 -0.090 0.000 1.345 48 I HN 0.263 nan 8.210 nan 0.000 0.461 49 T N 4.291 118.957 114.554 0.186 0.000 2.916 49 T HA 0.371 4.724 4.350 0.006 0.000 0.292 49 T C 0.635 175.495 174.700 0.266 0.000 1.055 49 T CA -0.392 61.817 62.100 0.183 0.000 1.009 49 T CB 1.141 70.103 68.868 0.156 0.000 1.118 49 T HN 0.365 nan 8.240 nan 0.000 0.497 50 F N 3.088 123.056 119.950 0.030 0.000 2.269 50 F HA 0.113 4.637 4.527 -0.005 0.000 0.301 50 F C 1.869 177.794 175.800 0.210 0.000 1.082 50 F CA 1.250 59.258 58.000 0.012 0.000 1.360 50 F CB -0.035 38.934 39.000 -0.051 0.000 1.041 50 F HN 0.644 nan 8.300 nan 0.000 0.512 51 N N 1.201 120.025 118.700 0.207 0.000 2.581 51 N HA -0.055 4.689 4.740 0.006 0.000 0.230 51 N C -0.783 174.800 175.510 0.121 0.000 1.310 51 N CA 0.120 53.250 53.050 0.134 0.000 0.886 51 N CB -0.261 38.313 38.487 0.145 0.000 1.205 51 N HN 0.462 nan 8.380 nan 0.000 0.488 52 E N -0.326 119.957 120.200 0.139 0.000 2.199 52 E HA 0.028 4.382 4.350 0.006 0.000 0.269 52 E C -0.148 176.432 176.600 -0.035 0.000 0.899 52 E CA -0.637 55.815 56.400 0.086 0.000 0.772 52 E CB 1.746 31.490 29.700 0.073 0.000 1.155 52 E HN 0.083 nan 8.360 nan 0.000 0.408 53 D N 1.801 122.178 120.400 -0.038 0.000 2.178 53 D HA -0.155 4.488 4.640 0.006 0.000 0.201 53 D C 1.594 177.792 176.300 -0.169 0.000 0.980 53 D CA 1.092 55.051 54.000 -0.069 0.000 0.842 53 D CB 0.264 41.055 40.800 -0.015 0.000 0.948 53 D HN 0.305 nan 8.370 nan 0.000 0.472 54 V N -0.133 119.596 119.914 -0.309 0.000 2.370 54 V HA -0.286 3.837 4.120 0.006 0.000 0.252 54 V C 2.229 178.098 176.094 -0.376 0.000 1.068 54 V CA 1.633 63.667 62.300 -0.444 0.000 1.061 54 V CB -1.201 30.177 31.823 -0.742 0.000 0.656 54 V HN 0.196 nan 8.190 nan 0.000 0.455 55 F N 0.621 120.478 119.950 -0.155 0.000 2.451 55 F HA -0.027 4.463 4.527 -0.060 0.000 0.299 55 F C 2.410 178.120 175.800 -0.150 0.000 1.101 55 F CA 0.735 58.634 58.000 -0.168 0.000 1.436 55 F CB -0.535 38.289 39.000 -0.294 0.000 1.074 55 F HN 0.175 nan 8.300 nan 0.000 0.553 56 N N 0.363 119.056 118.700 -0.011 0.000 2.205 56 N HA -0.119 4.624 4.740 0.006 0.000 0.186 56 N C 1.986 177.516 175.510 0.033 0.000 1.015 56 N CA 1.537 54.593 53.050 0.010 0.000 0.862 56 N CB -0.435 38.045 38.487 -0.012 0.000 0.986 56 N HN 0.363 nan 8.380 nan 0.000 0.429 57 G N -2.273 106.524 108.800 -0.005 0.000 3.274 57 G HA2 -0.015 3.948 3.960 0.006 0.000 0.250 57 G HA3 -0.015 3.948 3.960 0.006 0.000 0.250 57 G C 0.026 174.875 174.900 -0.084 0.000 1.024 57 G CA -0.096 45.002 45.100 -0.004 0.000 0.840 57 G HN 0.286 nan 8.290 nan 0.000 0.522 58 H N -0.207 118.690 119.070 -0.287 0.000 2.429 58 H HA 0.452 5.012 4.556 0.007 0.000 0.231 58 H C -1.455 173.651 175.328 -0.369 0.000 1.416 58 H CA -0.405 55.161 56.048 -0.802 0.000 1.443 58 H CB -0.082 29.235 29.762 -0.743 0.000 1.591 58 H HN 0.058 nan 8.280 nan 0.000 0.507 59 F N 1.090 121.103 119.950 0.105 0.000 2.611 59 F HA 0.422 4.956 4.527 0.012 0.000 0.324 59 F C -2.029 173.819 175.800 0.079 0.000 1.061 59 F CA -2.526 55.480 58.000 0.009 0.000 0.954 59 F CB 1.173 40.117 39.000 -0.094 0.000 1.301 59 F HN 0.225 nan 8.300 nan 0.000 0.482 60 P HA 0.056 nan 4.420 nan 0.000 0.262 60 P C -0.249 177.152 177.300 0.169 0.000 1.182 60 P CA 0.647 63.857 63.100 0.183 0.000 0.761 60 P CB 0.239 32.019 31.700 0.133 0.000 0.795 61 N N -0.333 118.464 118.700 0.161 0.000 2.815 61 N HA -0.232 4.511 4.740 0.006 0.000 0.247 61 N C 0.022 175.600 175.510 0.113 0.000 1.030 61 N CA 1.274 54.392 53.050 0.114 0.000 0.881 61 N CB -1.057 37.472 38.487 0.069 0.000 1.134 61 N HN 0.430 nan 8.380 nan 0.000 0.582 62 K N 0.292 120.796 120.400 0.174 0.000 2.897 62 K HA 0.255 4.579 4.320 0.006 0.000 0.243 62 K C -2.908 173.846 176.600 0.256 0.000 1.189 62 K CA -1.120 55.272 56.287 0.175 0.000 1.032 62 K CB 1.189 33.770 32.500 0.136 0.000 1.302 62 K HN -0.163 nan 8.250 nan 0.000 0.568 63 P HA 0.262 nan 4.420 nan 0.000 0.276 63 P C -0.666 176.751 177.300 0.194 0.000 1.264 63 P CA -0.067 63.130 63.100 0.163 0.000 0.769 63 P CB 0.583 32.209 31.700 -0.123 0.000 0.840 64 I N 4.232 125.080 120.570 0.463 0.000 2.512 64 I HA 0.252 4.426 4.170 0.006 0.000 0.287 64 I C -0.002 176.504 176.117 0.649 0.000 1.069 64 I CA -1.079 60.514 61.300 0.488 0.000 1.056 64 I CB 1.664 39.912 38.000 0.412 0.000 1.229 64 I HN 0.155 nan 8.210 nan 0.000 0.429 65 F N 8.941 129.160 119.950 0.449 0.000 2.541 65 F HA 0.283 4.890 4.527 0.134 0.000 0.378 65 F C -1.924 173.825 175.800 -0.084 0.000 1.068 65 F CA -1.770 56.331 58.000 0.168 0.000 1.199 65 F CB 0.392 39.506 39.000 0.191 0.000 1.091 65 F HN 0.230 nan 8.300 nan 0.000 0.555 66 P HA 0.049 nan 4.420 nan 0.000 0.265 66 P C 0.649 177.632 177.300 -0.528 0.000 1.193 66 P CA 0.469 63.043 63.100 -0.876 0.000 0.765 66 P CB 0.794 31.821 31.700 -1.122 0.000 0.823 67 G N 2.545 111.054 108.800 -0.485 0.000 2.442 67 G HA2 -0.245 3.719 3.960 0.006 0.000 0.219 67 G HA3 -0.245 3.719 3.960 0.006 0.000 0.219 67 G C 1.337 176.134 174.900 -0.171 0.000 1.141 67 G CA 1.062 45.775 45.100 -0.644 0.000 0.763 67 G HN 0.498 nan 8.290 nan 0.000 0.554 68 V N -0.894 118.909 119.914 -0.185 0.000 2.594 68 V HA 0.008 4.131 4.120 0.006 0.000 0.253 68 V C 2.581 178.621 176.094 -0.089 0.000 1.069 68 V CA 1.437 63.709 62.300 -0.048 0.000 1.082 68 V CB -0.466 31.304 31.823 -0.089 0.000 0.680 68 V HN 0.333 nan 8.190 nan 0.000 0.469 69 L N -0.644 120.443 121.223 -0.226 0.000 2.240 69 L HA 0.090 4.434 4.340 0.006 0.000 0.211 69 L C 2.578 179.517 176.870 0.116 0.000 1.106 69 L CA 1.110 55.826 54.840 -0.206 0.000 0.793 69 L CB -0.367 41.314 42.059 -0.629 0.000 0.927 69 L HN 0.275 nan 8.230 nan 0.000 0.446 70 I N -0.681 120.026 120.570 0.229 0.000 2.226 70 I HA -0.243 3.931 4.170 0.006 0.000 0.245 70 I C 2.444 178.703 176.117 0.236 0.000 1.100 70 I CA 1.023 62.569 61.300 0.409 0.000 1.374 70 I CB -0.263 37.999 38.000 0.437 0.000 1.057 70 I HN 0.011 nan 8.210 nan 0.000 0.413 71 V N 0.738 120.748 119.914 0.160 0.000 2.343 71 V HA -0.263 3.861 4.120 0.006 0.000 0.247 71 V C 2.528 178.547 176.094 -0.125 0.000 1.051 71 V CA 2.055 64.374 62.300 0.032 0.000 1.036 71 V CB -0.623 31.240 31.823 0.068 0.000 0.654 71 V HN 0.412 nan 8.190 nan 0.000 0.451 72 E N 1.190 121.323 120.200 -0.113 0.000 2.118 72 E HA -0.149 4.205 4.350 0.006 0.000 0.195 72 E C 2.190 178.627 176.600 -0.272 0.000 0.992 72 E CA 1.704 57.993 56.400 -0.186 0.000 0.804 72 E CB -0.821 28.809 29.700 -0.116 0.000 0.741 72 E HN 0.474 nan 8.360 nan 0.000 0.458 73 G N 0.047 108.693 108.800 -0.258 0.000 2.408 73 G HA2 -0.234 3.730 3.960 0.006 0.000 0.217 73 G HA3 -0.234 3.730 3.960 0.006 0.000 0.217 73 G C 1.606 175.847 174.900 -1.100 0.000 1.150 73 G CA 1.004 45.738 45.100 -0.610 0.000 0.776 73 G HN 0.263 nan 8.290 nan 0.000 0.542 74 M N 0.752 119.911 119.600 -0.735 0.000 2.132 74 M HA 0.061 4.544 4.480 0.006 0.000 0.263 74 M C 3.080 179.175 176.300 -0.343 0.000 1.065 74 M CA 1.264 56.284 55.300 -0.468 0.000 1.122 74 M CB -0.263 32.245 32.600 -0.153 0.000 1.365 74 M HN 0.289 nan 8.290 nan 0.000 0.411 75 A N 0.392 122.950 122.820 -0.436 0.000 1.865 75 A HA -0.245 4.078 4.320 0.006 0.000 0.217 75 A C 2.018 179.438 177.584 -0.275 0.000 1.191 75 A CA 1.834 53.470 52.037 -0.668 0.000 0.623 75 A CB -0.879 17.427 19.000 -1.158 0.000 0.826 75 A HN 0.570 nan 8.150 nan 0.000 0.444 76 Q N -0.414 119.204 119.800 -0.302 0.000 2.135 76 Q HA -0.131 4.212 4.340 0.006 0.000 0.204 76 Q C 2.489 178.427 176.000 -0.103 0.000 0.981 76 Q CA 1.717 57.387 55.803 -0.221 0.000 0.856 76 Q CB -0.219 28.285 28.738 -0.390 0.000 0.902 76 Q HN 0.669 nan 8.270 nan 0.000 0.425 77 S N 0.254 115.841 115.700 -0.189 0.000 2.356 77 S HA -0.124 4.349 4.470 0.006 0.000 0.223 77 S C 1.949 176.589 174.600 0.066 0.000 1.032 77 S CA 1.141 59.292 58.200 -0.081 0.000 1.005 77 S CB -0.573 62.543 63.200 -0.140 0.000 0.867 77 S HN 0.640 nan 8.310 nan 0.000 0.449 78 G N 1.142 109.991 108.800 0.083 0.000 2.418 78 G HA2 -0.063 3.900 3.960 0.006 0.000 0.217 78 G HA3 -0.063 3.900 3.960 0.006 0.000 0.217 78 G C 1.428 176.447 174.900 0.198 0.000 1.158 78 G CA 0.957 46.168 45.100 0.185 0.000 0.771 78 G HN 0.561 nan 8.290 nan 0.000 0.545 79 G N 0.202 109.162 108.800 0.266 0.000 2.402 79 G HA2 -0.167 3.797 3.960 0.006 0.000 0.216 79 G HA3 -0.167 3.797 3.960 0.006 0.000 0.216 79 G C 1.608 176.570 174.900 0.104 0.000 1.162 79 G CA 0.753 45.954 45.100 0.167 0.000 0.777 79 G HN 0.357 nan 8.290 nan 0.000 0.539 80 F N 0.642 120.588 119.950 -0.007 0.000 2.134 80 F HA -0.034 4.504 4.527 0.018 0.000 0.299 80 F C 2.338 178.111 175.800 -0.044 0.000 1.097 80 F CA 1.290 59.270 58.000 -0.033 0.000 1.264 80 F CB -0.096 38.850 39.000 -0.089 0.000 1.001 80 F HN 0.133 nan 8.300 nan 0.000 0.479 81 L N 0.758 122.080 121.223 0.164 0.000 1.989 81 L HA -0.104 4.239 4.340 0.006 0.000 0.211 81 L C 2.435 179.187 176.870 -0.196 0.000 1.071 81 L CA 2.256 57.122 54.840 0.044 0.000 0.749 81 L CB -1.457 40.657 42.059 0.092 0.000 0.890 81 L HN 0.124 nan 8.230 nan 0.000 0.431 82 A N -1.150 121.470 122.820 -0.335 0.000 1.902 82 A HA -0.245 4.078 4.320 0.006 0.000 0.217 82 A C 2.291 179.390 177.584 -0.808 0.000 1.181 82 A CA 1.843 53.307 52.037 -0.953 0.000 0.623 82 A CB -1.183 17.218 19.000 -0.999 0.000 0.818 82 A HN 0.574 nan 8.150 nan 0.000 0.443 83 F N 1.785 121.443 119.950 -0.487 0.000 2.084 83 F HA -0.186 4.345 4.527 0.007 0.000 0.296 83 F C 2.772 178.420 175.800 -0.254 0.000 1.111 83 F CA 2.548 60.390 58.000 -0.262 0.000 1.224 83 F CB -0.554 38.338 39.000 -0.181 0.000 0.991 83 F HN 0.324 nan 8.300 nan 0.000 0.471 84 T N -2.759 111.647 114.554 -0.248 0.000 2.962 84 T HA -0.102 4.251 4.350 0.006 0.000 0.270 84 T C 2.106 176.654 174.700 -0.254 0.000 1.088 84 T CA 1.267 63.218 62.100 -0.248 0.000 1.127 84 T CB -0.724 67.977 68.868 -0.279 0.000 0.883 84 T HN 0.240 nan 8.240 nan 0.000 0.493 85 S N 1.569 117.074 115.700 -0.324 0.000 2.368 85 S HA 0.086 4.560 4.470 0.006 0.000 0.225 85 S C 1.882 176.265 174.600 -0.362 0.000 1.030 85 S CA 1.214 59.248 58.200 -0.276 0.000 0.999 85 S CB -0.436 62.590 63.200 -0.289 0.000 0.844 85 S HN 0.454 nan 8.310 nan 0.000 0.459 86 L N -1.080 119.758 121.223 -0.643 0.000 2.127 86 L HA 0.060 4.403 4.340 0.006 0.000 0.203 86 L C 1.795 178.128 176.870 -0.895 0.000 1.080 86 L CA 0.799 55.086 54.840 -0.922 0.000 0.768 86 L CB -0.152 40.934 42.059 -1.622 0.000 0.924 86 L HN 0.425 nan 8.230 nan 0.000 0.444 87 W N -0.317 120.666 121.300 -0.527 0.000 2.714 87 W HA 0.426 5.088 4.660 0.003 0.000 0.353 87 W C 1.080 177.411 176.519 -0.313 0.000 0.999 87 W CA 0.482 57.539 57.345 -0.481 0.000 1.629 87 W CB -0.490 28.519 29.460 -0.753 0.000 1.106 87 W HN 0.206 nan 8.180 nan 0.000 0.545 88 G N 2.157 110.903 108.800 -0.091 0.000 2.601 88 G HA2 -0.353 3.610 3.960 0.006 0.000 0.261 88 G HA3 -0.353 3.610 3.960 0.006 0.000 0.261 88 G C -0.747 174.255 174.900 0.170 0.000 1.289 88 G CA -0.201 44.934 45.100 0.058 0.000 0.920 88 G HN 0.092 nan 8.290 nan 0.000 0.571 89 F N 2.915 122.941 119.950 0.127 0.000 2.600 89 F HA 0.487 5.017 4.527 0.005 0.000 0.345 89 F C 0.337 176.242 175.800 0.174 0.000 1.271 89 F CA -0.350 57.756 58.000 0.177 0.000 1.138 89 F CB 0.194 39.368 39.000 0.290 0.000 1.449 89 F HN 0.338 nan 8.300 nan 0.000 0.645 90 D N 7.615 127.943 120.400 -0.119 0.000 2.408 90 D HA 0.256 4.899 4.640 0.006 0.000 0.261 90 D C -2.102 174.088 176.300 -0.183 0.000 1.190 90 D CA -1.880 52.043 54.000 -0.128 0.000 0.910 90 D CB 1.797 42.609 40.800 0.020 0.000 1.097 90 D HN 0.178 nan 8.370 nan 0.000 0.522 91 P HA -0.129 nan 4.420 nan 0.000 0.216 91 P C 1.066 178.263 177.300 -0.172 0.000 1.150 91 P CA 1.086 64.016 63.100 -0.284 0.000 0.843 91 P CB 0.600 32.144 31.700 -0.260 0.000 0.787 92 E N -0.792 119.329 120.200 -0.132 0.000 2.031 92 E HA -0.173 4.180 4.350 0.006 0.000 0.193 92 E C 1.910 178.437 176.600 -0.122 0.000 0.994 92 E CA 1.135 57.472 56.400 -0.106 0.000 0.800 92 E CB -0.642 29.009 29.700 -0.081 0.000 0.752 92 E HN 0.185 nan 8.360 nan 0.000 0.447 93 I N 1.258 121.754 120.570 -0.123 0.000 2.315 93 I HA -0.219 3.955 4.170 0.006 0.000 0.248 93 I C 2.337 178.371 176.117 -0.139 0.000 1.117 93 I CA 0.996 62.182 61.300 -0.190 0.000 1.404 93 I CB -0.483 37.301 38.000 -0.360 0.000 1.071 93 I HN 0.044 nan 8.210 nan 0.000 0.419 94 A N 0.256 123.020 122.820 -0.093 0.000 1.948 94 A HA -0.292 4.032 4.320 0.006 0.000 0.220 94 A C 2.292 179.693 177.584 -0.305 0.000 1.177 94 A CA 1.940 53.713 52.037 -0.440 0.000 0.636 94 A CB -0.612 18.032 19.000 -0.593 0.000 0.815 94 A HN 0.410 nan 8.150 nan 0.000 0.449 95 K N -0.742 119.535 120.400 -0.204 0.000 2.365 95 K HA -0.055 4.268 4.320 0.006 0.000 0.199 95 K C 1.682 178.201 176.600 -0.136 0.000 1.045 95 K CA 1.392 57.588 56.287 -0.153 0.000 0.962 95 K CB -0.145 32.285 32.500 -0.117 0.000 0.759 95 K HN 0.740 nan 8.250 nan 0.000 0.469 96 T N -1.727 112.734 114.554 -0.154 0.000 3.086 96 T HA 0.148 4.501 4.350 0.006 0.000 0.250 96 T C 0.464 175.079 174.700 -0.141 0.000 1.074 96 T CA -0.234 61.781 62.100 -0.141 0.000 0.988 96 T CB 0.281 69.054 68.868 -0.159 0.000 0.988 96 T HN -0.212 nan 8.240 nan 0.000 0.530 97 K N 0.981 121.292 120.400 -0.148 0.000 2.267 97 K HA 0.654 4.977 4.320 0.006 0.000 0.246 97 K C -0.957 175.606 176.600 -0.060 0.000 0.954 97 K CA -0.806 55.422 56.287 -0.098 0.000 0.824 97 K CB 2.519 34.968 32.500 -0.086 0.000 1.167 97 K HN 0.235 nan 8.250 nan 0.000 0.431 98 I N 1.427 121.997 120.570 0.000 0.000 2.465 98 I HA 0.248 4.422 4.170 0.006 0.000 0.291 98 I C -0.551 175.611 176.117 0.075 0.000 1.014 98 I CA -1.166 60.150 61.300 0.026 0.000 1.093 98 I CB 2.130 40.150 38.000 0.033 0.000 1.267 98 I HN 0.035 nan 8.210 nan 0.000 0.431 99 V N 6.946 126.905 119.914 0.075 0.000 2.311 99 V HA 0.238 4.362 4.120 0.006 0.000 0.275 99 V C -0.729 175.424 176.094 0.098 0.000 1.022 99 V CA -0.639 61.688 62.300 0.046 0.000 0.830 99 V CB 0.568 32.404 31.823 0.023 0.000 1.012 99 V HN 0.564 nan 8.190 nan 0.000 0.452 100 Y N 4.672 124.938 120.300 -0.056 0.000 2.360 100 Y HA 0.752 5.305 4.550 0.005 0.000 0.337 100 Y C -1.004 174.840 175.900 -0.093 0.000 1.039 100 Y CA -1.340 56.764 58.100 0.007 0.000 1.109 100 Y CB 1.290 39.765 38.460 0.025 0.000 1.201 100 Y HN 0.447 nan 8.280 nan 0.000 0.458 101 F N 6.450 126.307 119.950 -0.154 0.000 2.424 101 F HA 0.305 4.838 4.527 0.010 0.000 0.356 101 F C 0.956 176.531 175.800 -0.375 0.000 1.110 101 F CA -0.132 57.717 58.000 -0.252 0.000 1.161 101 F CB 1.442 40.410 39.000 -0.052 0.000 1.115 101 F HN 0.711 nan 8.300 nan 0.000 0.507 102 M N 0.862 120.236 119.600 -0.377 0.000 2.276 102 M HA 0.045 4.528 4.480 0.006 0.000 0.262 102 M C 0.650 176.967 176.300 0.029 0.000 1.098 102 M CA 0.899 56.071 55.300 -0.214 0.000 1.167 102 M CB 0.018 32.476 32.600 -0.237 0.000 1.337 102 M HN 0.618 nan 8.290 nan 0.000 0.446 103 T N -1.170 113.417 114.554 0.055 0.000 2.906 103 T HA 0.764 5.117 4.350 0.006 0.000 0.295 103 T C -0.690 174.078 174.700 0.114 0.000 1.075 103 T CA -0.873 61.275 62.100 0.080 0.000 1.005 103 T CB 2.281 71.180 68.868 0.052 0.000 1.136 103 T HN 0.094 nan 8.240 nan 0.000 0.498 104 I N 1.119 121.733 120.570 0.074 0.000 2.686 104 I HA 0.662 4.836 4.170 0.006 0.000 0.295 104 I C -1.256 174.878 176.117 0.028 0.000 1.114 104 I CA -0.672 60.657 61.300 0.048 0.000 1.038 104 I CB 2.397 40.408 38.000 0.018 0.000 1.238 104 I HN 0.712 nan 8.210 nan 0.000 0.420 105 D N 4.130 124.538 120.400 0.013 0.000 2.599 105 D HA 0.361 5.004 4.640 0.006 0.000 0.252 105 D C -0.952 175.336 176.300 -0.020 0.000 1.232 105 D CA -0.306 53.695 54.000 0.001 0.000 0.819 105 D CB 1.573 42.380 40.800 0.012 0.000 1.401 105 D HN 0.364 nan 8.370 nan 0.000 0.429 106 K N -0.098 120.285 120.400 -0.029 0.000 3.071 106 K HA -0.079 4.245 4.320 0.006 0.000 0.265 106 K C -0.641 175.906 176.600 -0.088 0.000 1.060 106 K CA 0.310 56.571 56.287 -0.044 0.000 0.767 106 K CB -2.473 30.011 32.500 -0.026 0.000 1.241 106 K HN 0.236 nan 8.250 nan 0.000 0.486 107 V N 1.140 120.976 119.914 -0.130 0.000 2.488 107 V HA 0.202 4.326 4.120 0.006 0.000 0.277 107 V C 0.732 176.616 176.094 -0.350 0.000 1.046 107 V CA 0.032 62.171 62.300 -0.269 0.000 0.986 107 V CB 1.094 32.732 31.823 -0.308 0.000 0.989 107 V HN 0.148 nan 8.190 nan 0.000 0.475 108 K N 4.924 125.070 120.400 -0.423 0.000 2.443 108 K HA 0.572 4.895 4.320 0.006 0.000 0.252 108 K C -1.459 174.890 176.600 -0.419 0.000 0.933 108 K CA -0.384 55.702 56.287 -0.334 0.000 0.792 108 K CB 2.237 34.659 32.500 -0.130 0.000 1.185 108 K HN 0.455 nan 8.250 nan 0.000 0.425 109 F N 2.400 122.381 119.950 0.051 0.000 2.404 109 F HA 0.401 4.930 4.527 0.004 0.000 0.354 109 F C 1.411 177.246 175.800 0.057 0.000 1.122 109 F CA -0.595 57.442 58.000 0.063 0.000 1.080 109 F CB 1.369 40.413 39.000 0.074 0.000 1.131 109 F HN 0.399 nan 8.300 nan 0.000 0.471 110 R N 2.450 123.081 120.500 0.219 0.000 2.164 110 R HA 0.411 4.754 4.340 0.006 0.000 0.198 110 R C -0.200 176.177 176.300 0.129 0.000 1.028 110 R CA 0.401 56.582 56.100 0.135 0.000 1.083 110 R CB 0.639 30.990 30.300 0.085 0.000 1.026 110 R HN 0.462 nan 8.270 nan 0.000 0.514 111 I N 2.257 122.912 120.570 0.142 0.000 2.582 111 I HA 0.331 4.505 4.170 0.006 0.000 0.292 111 I C -2.534 173.664 176.117 0.135 0.000 1.066 111 I CA -2.742 58.627 61.300 0.115 0.000 1.053 111 I CB 2.261 40.312 38.000 0.084 0.000 1.241 111 I HN -0.201 nan 8.210 nan 0.000 0.421 112 P HA 0.162 nan 4.420 nan 0.000 0.271 112 P C -0.724 176.660 177.300 0.140 0.000 1.216 112 P CA -0.217 62.965 63.100 0.136 0.000 0.771 112 P CB 0.736 32.511 31.700 0.125 0.000 0.864 113 V N 3.322 123.347 119.914 0.185 0.000 2.427 113 V HA 0.530 4.653 4.120 0.006 0.000 0.286 113 V C 0.632 176.860 176.094 0.223 0.000 1.034 113 V CA -0.128 62.281 62.300 0.182 0.000 0.893 113 V CB 1.310 33.258 31.823 0.208 0.000 0.982 113 V HN 0.801 nan 8.190 nan 0.000 0.452 114 T N 3.304 117.935 114.554 0.128 0.000 2.901 114 T HA 0.636 4.990 4.350 0.006 0.000 0.293 114 T C -3.102 171.597 174.700 -0.001 0.000 1.084 114 T CA -2.642 59.499 62.100 0.068 0.000 1.008 114 T CB 2.155 71.040 68.868 0.029 0.000 1.170 114 T HN 0.328 nan 8.240 nan 0.000 0.509 115 P HA 0.259 nan 4.420 nan 0.000 0.261 115 P C 1.118 178.404 177.300 -0.023 0.000 1.173 115 P CA 1.713 64.766 63.100 -0.078 0.000 0.760 115 P CB 0.055 31.691 31.700 -0.106 0.000 0.783 116 G N 1.869 110.669 108.800 0.000 0.000 2.218 116 G HA2 -0.163 3.800 3.960 0.006 0.000 0.216 116 G HA3 -0.163 3.800 3.960 0.006 0.000 0.216 116 G C -0.173 174.715 174.900 -0.019 0.000 0.994 116 G CA -0.399 44.697 45.100 -0.007 0.000 0.637 116 G HN 0.500 nan 8.290 nan 0.000 0.505 117 D N 0.414 120.800 120.400 -0.023 0.000 2.302 117 D HA 0.444 5.088 4.640 0.006 0.000 0.248 117 D C 0.645 176.905 176.300 -0.067 0.000 1.094 117 D CA -0.214 53.761 54.000 -0.042 0.000 0.897 117 D CB 1.051 41.831 40.800 -0.034 0.000 1.200 117 D HN 0.385 nan 8.370 nan 0.000 0.429 118 R N 2.690 123.136 120.500 -0.091 0.000 2.235 118 R HA 0.223 4.566 4.340 0.006 0.000 0.338 118 R C -0.819 175.394 176.300 -0.145 0.000 1.087 118 R CA -0.745 55.279 56.100 -0.127 0.000 0.948 118 R CB 0.030 30.192 30.300 -0.231 0.000 1.099 118 R HN 0.205 nan 8.270 nan 0.000 0.483 119 L N 4.282 125.402 121.223 -0.172 0.000 2.295 119 L HA 0.233 4.577 4.340 0.006 0.000 0.288 119 L C -0.388 176.216 176.870 -0.445 0.000 1.079 119 L CA 0.421 55.097 54.840 -0.273 0.000 0.830 119 L CB 0.889 42.751 42.059 -0.329 0.000 1.200 119 L HN 0.607 nan 8.230 nan 0.000 0.438 120 E N 4.256 124.285 120.200 -0.285 0.000 2.174 120 E HA 0.244 4.598 4.350 0.006 0.000 0.282 120 E C -1.504 175.014 176.600 -0.138 0.000 0.992 120 E CA -0.604 55.673 56.400 -0.205 0.000 0.803 120 E CB 0.676 30.378 29.700 0.002 0.000 1.090 120 E HN 0.578 nan 8.360 nan 0.000 0.396 121 Y N 3.065 123.409 120.300 0.073 0.000 2.335 121 Y HA 0.274 4.830 4.550 0.011 0.000 0.339 121 Y C 0.027 175.923 175.900 -0.005 0.000 0.987 121 Y CA -0.878 57.271 58.100 0.082 0.000 1.140 121 Y CB 1.076 39.551 38.460 0.026 0.000 1.173 121 Y HN 0.403 nan 8.280 nan 0.000 0.486 122 H N 5.139 124.319 119.070 0.182 0.000 2.685 122 H HA 0.361 4.919 4.556 0.003 0.000 0.307 122 H C -1.025 174.372 175.328 0.115 0.000 1.017 122 H CA -0.677 55.445 56.048 0.123 0.000 1.237 122 H CB 1.391 31.203 29.762 0.083 0.000 1.409 122 H HN 0.401 nan 8.280 nan 0.000 0.488 123 L N 3.445 124.782 121.223 0.189 0.000 2.365 123 L HA 0.297 4.641 4.340 0.006 0.000 0.273 123 L C 0.388 177.343 176.870 0.142 0.000 1.000 123 L CA -0.596 54.336 54.840 0.152 0.000 0.819 123 L CB 2.234 44.371 42.059 0.130 0.000 1.284 123 L HN 0.750 nan 8.230 nan 0.000 0.418 124 E N 1.642 121.922 120.200 0.133 0.000 2.263 124 E HA 0.567 4.921 4.350 0.006 0.000 0.264 124 E C -1.178 175.507 176.600 0.141 0.000 0.923 124 E CA -0.892 55.584 56.400 0.127 0.000 0.802 124 E CB 2.259 32.021 29.700 0.104 0.000 1.228 124 E HN 0.188 nan 8.360 nan 0.000 0.417 125 V N 3.838 123.846 119.914 0.158 0.000 2.415 125 V HA -0.005 4.118 4.120 0.006 0.000 0.267 125 V C 1.167 177.326 176.094 0.108 0.000 1.042 125 V CA 0.069 62.477 62.300 0.180 0.000 1.000 125 V CB 0.038 32.001 31.823 0.233 0.000 1.015 125 V HN 0.727 nan 8.190 nan 0.000 0.478 126 L N 4.325 125.600 121.223 0.087 0.000 2.068 126 L HA 0.129 4.472 4.340 0.006 0.000 0.204 126 L C 1.050 177.918 176.870 -0.004 0.000 1.076 126 L CA 1.173 56.037 54.840 0.040 0.000 0.753 126 L CB -0.150 41.933 42.059 0.039 0.000 0.910 126 L HN 0.764 nan 8.230 nan 0.000 0.439 127 K N -0.497 119.888 120.400 -0.025 0.000 2.597 127 K HA 0.467 4.790 4.320 0.006 0.000 0.282 127 K C -1.513 174.972 176.600 -0.192 0.000 0.975 127 K CA -0.870 55.340 56.287 -0.129 0.000 0.867 127 K CB 1.984 34.398 32.500 -0.143 0.000 1.465 127 K HN 0.106 nan 8.250 nan 0.000 0.417 128 H N -0.699 118.099 119.070 -0.454 0.000 3.038 128 H HA 0.577 5.137 4.556 0.006 0.000 0.362 128 H C -1.855 173.147 175.328 -0.543 0.000 1.167 128 H CA -0.899 54.696 56.048 -0.756 0.000 1.197 128 H CB 2.370 31.064 29.762 -1.779 0.000 1.840 128 H HN 0.711 nan 8.280 nan 0.000 0.540 129 K N 3.275 123.451 120.400 -0.373 0.000 2.652 129 K HA 0.443 4.767 4.320 0.006 0.000 0.249 129 K C 0.427 176.970 176.600 -0.095 0.000 0.986 129 K CA 0.229 56.375 56.287 -0.236 0.000 0.867 129 K CB 1.244 33.634 32.500 -0.184 0.000 1.201 129 K HN 1.160 nan 8.250 nan 0.000 0.450 130 G N 3.686 112.471 108.800 -0.025 0.000 2.565 130 G HA2 -0.316 3.647 3.960 0.006 0.000 0.295 130 G HA3 -0.316 3.647 3.960 0.006 0.000 0.295 130 G C 0.444 175.449 174.900 0.175 0.000 1.165 130 G CA 0.440 45.575 45.100 0.060 0.000 0.977 130 G HN 0.524 nan 8.290 nan 0.000 0.546 131 M N 0.744 120.457 119.600 0.189 0.000 2.371 131 M HA 0.424 4.908 4.480 0.006 0.000 0.246 131 M C 0.875 177.377 176.300 0.337 0.000 1.103 131 M CA 0.342 55.814 55.300 0.287 0.000 1.010 131 M CB -0.168 32.550 32.600 0.196 0.000 1.457 131 M HN 0.336 nan 8.290 nan 0.000 0.486 132 I N 0.002 120.706 120.570 0.223 0.000 2.312 132 I HA 0.160 4.333 4.170 0.006 0.000 0.290 132 I C -1.227 174.959 176.117 0.116 0.000 1.008 132 I CA -0.304 61.083 61.300 0.144 0.000 1.226 132 I CB 0.820 38.838 38.000 0.030 0.000 1.371 132 I HN 0.118 nan 8.210 nan 0.000 0.468 133 W N 5.112 126.377 121.300 -0.058 0.000 2.554 133 W HA 0.467 5.131 4.660 0.007 0.000 0.324 133 W C -0.586 175.919 176.519 -0.025 0.000 1.018 133 W CA -0.480 56.854 57.345 -0.020 0.000 1.243 133 W CB 1.373 30.799 29.460 -0.056 0.000 1.345 133 W HN 0.340 nan 8.180 nan 0.000 0.441 134 Q N 2.776 122.663 119.800 0.145 0.000 2.368 134 Q HA 0.508 4.852 4.340 0.006 0.000 0.256 134 Q C -0.086 176.006 176.000 0.153 0.000 0.980 134 Q CA -0.683 55.189 55.803 0.115 0.000 0.887 134 Q CB 1.670 30.434 28.738 0.045 0.000 1.221 134 Q HN 0.408 nan 8.270 nan 0.000 0.458 135 V N -0.659 119.368 119.914 0.187 0.000 2.881 135 V HA 1.056 5.179 4.120 0.006 0.000 0.316 135 V C 0.027 176.203 176.094 0.136 0.000 1.070 135 V CA -0.595 61.814 62.300 0.182 0.000 0.976 135 V CB 1.807 33.763 31.823 0.223 0.000 1.038 135 V HN 0.699 nan 8.190 nan 0.000 0.446 136 G N -0.500 108.368 108.800 0.114 0.000 2.646 136 G HA2 0.900 4.863 3.960 0.006 0.000 0.291 136 G HA3 0.900 4.863 3.960 0.006 0.000 0.291 136 G C -0.425 174.528 174.900 0.089 0.000 1.445 136 G CA 0.138 45.290 45.100 0.085 0.000 0.814 136 G HN 1.871 nan 8.290 nan 0.000 0.495 137 G N -1.159 107.686 108.800 0.075 0.000 2.455 137 G HA2 0.706 4.669 3.960 0.006 0.000 0.223 137 G HA3 0.706 4.669 3.960 0.006 0.000 0.223 137 G C -0.409 174.539 174.900 0.079 0.000 1.226 137 G CA 1.130 46.283 45.100 0.089 0.000 0.948 137 G HN 1.989 nan 8.290 nan 0.000 0.478 138 T N -2.187 112.436 114.554 0.115 0.000 2.883 138 T HA 0.876 5.229 4.350 0.006 0.000 0.296 138 T C -0.356 174.456 174.700 0.187 0.000 1.117 138 T CA 0.282 62.441 62.100 0.099 0.000 1.006 138 T CB 1.747 70.628 68.868 0.022 0.000 1.191 138 T HN 2.144 nan 8.240 nan 0.000 0.508 139 A N 1.209 124.133 122.820 0.174 0.000 2.317 139 A HA 0.766 5.089 4.320 0.006 0.000 0.327 139 A C -0.442 177.209 177.584 0.112 0.000 1.178 139 A CA -0.758 51.404 52.037 0.207 0.000 0.817 139 A CB 1.013 20.167 19.000 0.257 0.000 1.189 139 A HN 0.813 nan 8.150 nan 0.000 0.489 140 Q N 0.554 120.405 119.800 0.085 0.000 2.372 140 Q HA 0.602 4.946 4.340 0.006 0.000 0.273 140 Q C -1.592 174.411 176.000 0.006 0.000 1.078 140 Q CA -0.755 55.065 55.803 0.028 0.000 0.806 140 Q CB 2.933 31.655 28.738 -0.027 0.000 1.332 140 Q HN 0.487 nan 8.270 nan 0.000 0.435 141 V N 2.310 122.222 119.914 -0.003 0.000 2.443 141 V HA 0.159 4.282 4.120 0.006 0.000 0.293 141 V C -0.355 175.726 176.094 -0.022 0.000 1.021 141 V CA -0.455 61.832 62.300 -0.022 0.000 0.848 141 V CB 1.504 33.321 31.823 -0.011 0.000 0.998 141 V HN 0.957 nan 8.190 nan 0.000 0.424 142 D N 4.407 124.786 120.400 -0.036 0.000 2.689 142 D HA -0.168 4.476 4.640 0.006 0.000 0.237 142 D C 1.251 177.536 176.300 -0.025 0.000 1.148 142 D CA 2.101 56.081 54.000 -0.034 0.000 0.656 142 D CB -1.045 39.737 40.800 -0.030 0.000 1.050 142 D HN 1.502 nan 8.370 nan 0.000 0.426 143 G N -0.687 108.098 108.800 -0.025 0.000 2.225 143 G HA2 -0.359 3.605 3.960 0.006 0.000 0.254 143 G HA3 -0.359 3.605 3.960 0.006 0.000 0.254 143 G C 0.279 175.156 174.900 -0.039 0.000 0.988 143 G CA 0.673 45.754 45.100 -0.033 0.000 0.625 143 G HN 0.640 nan 8.290 nan 0.000 0.527 144 K N 0.375 120.760 120.400 -0.026 0.000 2.138 144 K HA 0.667 4.991 4.320 0.006 0.000 0.263 144 K C 0.250 176.841 176.600 -0.015 0.000 0.965 144 K CA -0.753 55.523 56.287 -0.018 0.000 0.868 144 K CB 2.590 35.089 32.500 -0.001 0.000 1.083 144 K HN 0.077 nan 8.250 nan 0.000 0.443 145 V N 3.817 123.722 119.914 -0.014 0.000 2.446 145 V HA -0.035 4.089 4.120 0.006 0.000 0.276 145 V C 1.159 177.276 176.094 0.038 0.000 1.030 145 V CA 0.041 62.341 62.300 0.001 0.000 1.033 145 V CB 0.596 32.414 31.823 -0.008 0.000 0.993 145 V HN 0.778 nan 8.190 nan 0.000 0.477 146 V N 2.433 122.388 119.914 0.068 0.000 3.431 146 V HA 0.709 4.832 4.120 0.006 0.000 0.253 146 V C 0.667 176.861 176.094 0.167 0.000 1.184 146 V CA 0.860 63.228 62.300 0.114 0.000 1.104 146 V CB 0.077 31.973 31.823 0.122 0.000 0.799 146 V HN 0.904 nan 8.190 nan 0.000 0.462 147 A N 0.644 123.547 122.820 0.139 0.000 2.610 147 A HA 0.804 5.127 4.320 0.006 0.000 0.291 147 A C -1.109 176.496 177.584 0.034 0.000 1.086 147 A CA -0.361 51.740 52.037 0.107 0.000 0.677 147 A CB 1.462 20.606 19.000 0.239 0.000 1.278 147 A HN 0.633 nan 8.150 nan 0.000 0.414 148 E N -0.161 120.005 120.200 -0.056 0.000 2.383 148 E HA 0.805 5.159 4.350 0.006 0.000 0.275 148 E C -0.755 175.791 176.600 -0.090 0.000 0.918 148 E CA -0.852 55.524 56.400 -0.040 0.000 0.764 148 E CB 2.233 31.914 29.700 -0.033 0.000 1.252 148 E HN 1.869 nan 8.360 nan 0.000 0.449 149 A N 1.632 124.427 122.820 -0.041 0.000 2.599 149 A HA 0.510 4.834 4.320 0.006 0.000 0.294 149 A C -1.566 176.016 177.584 -0.003 0.000 1.055 149 A CA -0.831 51.178 52.037 -0.048 0.000 0.683 149 A CB 1.723 20.688 19.000 -0.057 0.000 1.278 149 A HN 0.629 nan 8.150 nan 0.000 0.412 150 E N 0.060 120.262 120.200 0.003 0.000 2.212 150 E HA 0.693 5.046 4.350 0.006 0.000 0.268 150 E C -1.600 175.035 176.600 0.059 0.000 0.902 150 E CA -0.590 55.832 56.400 0.037 0.000 0.779 150 E CB 2.184 31.903 29.700 0.032 0.000 1.172 150 E HN 0.471 nan 8.360 nan 0.000 0.409 151 L N 1.987 123.279 121.223 0.115 0.000 2.445 151 L HA 0.496 4.839 4.340 0.006 0.000 0.262 151 L C -0.738 176.281 176.870 0.249 0.000 0.974 151 L CA -0.663 54.301 54.840 0.208 0.000 0.822 151 L CB 1.878 44.085 42.059 0.247 0.000 1.339 151 L HN 0.298 nan 8.230 nan 0.000 0.409 152 K N 1.699 122.235 120.400 0.226 0.000 2.413 152 K HA 0.910 5.233 4.320 0.006 0.000 0.257 152 K C -1.384 175.135 176.600 -0.134 0.000 0.946 152 K CA -0.409 55.920 56.287 0.070 0.000 0.823 152 K CB 1.845 34.361 32.500 0.027 0.000 1.109 152 K HN 0.779 nan 8.250 nan 0.000 0.427 153 A N 4.595 127.225 122.820 -0.318 0.000 2.355 153 A HA 0.638 4.962 4.320 0.006 0.000 0.324 153 A C -1.111 176.276 177.584 -0.328 0.000 1.117 153 A CA -0.911 50.715 52.037 -0.687 0.000 0.785 153 A CB 1.367 19.716 19.000 -1.084 0.000 1.254 153 A HN 0.820 nan 8.150 nan 0.000 0.453 154 M N 2.926 122.302 119.600 -0.373 0.000 2.243 154 M HA 0.529 5.012 4.480 0.006 0.000 0.324 154 M C -1.688 174.602 176.300 -0.016 0.000 1.031 154 M CA -0.587 54.648 55.300 -0.108 0.000 0.949 154 M CB 0.730 33.307 32.600 -0.038 0.000 1.615 154 M HN 0.622 nan 8.290 nan 0.000 0.430 155 I N 4.491 125.101 120.570 0.065 0.000 2.325 155 I HA 0.525 4.698 4.170 0.006 0.000 0.291 155 I C 0.047 176.259 176.117 0.159 0.000 1.019 155 I CA -0.323 61.050 61.300 0.121 0.000 1.302 155 I CB 1.184 39.287 38.000 0.171 0.000 1.401 155 I HN 0.773 nan 8.210 nan 0.000 0.485 156 A N 4.905 127.808 122.820 0.138 0.000 2.485 156 A HA 0.662 4.985 4.320 0.006 0.000 0.292 156 A C -0.787 176.836 177.584 0.064 0.000 1.147 156 A CA -0.652 51.451 52.037 0.110 0.000 0.750 156 A CB 1.391 20.455 19.000 0.108 0.000 1.331 156 A HN 0.602 nan 8.150 nan 0.000 0.419 157 E N 0.441 120.664 120.200 0.038 0.000 2.290 157 E HA 0.364 4.717 4.350 0.006 0.000 0.277 157 E C 0.181 176.771 176.600 -0.017 0.000 1.035 157 E CA 0.027 56.425 56.400 -0.004 0.000 0.873 157 E CB 0.412 30.110 29.700 -0.003 0.000 1.029 157 E HN 0.495 nan 8.360 nan 0.000 0.419 158 R N 2.930 123.406 120.500 -0.040 0.000 2.490 158 R HA 0.200 4.544 4.340 0.006 0.000 0.280 158 R C -0.047 176.226 176.300 -0.044 0.000 1.077 158 R CA -0.124 55.949 56.100 -0.045 0.000 1.065 158 R CB 0.668 30.931 30.300 -0.063 0.000 1.003 158 R HN 0.664 nan 8.270 nan 0.000 0.470 159 E N 0.000 120.176 120.200 -0.040 0.000 2.725 159 E HA 0.000 4.353 4.350 0.006 0.000 0.291 159 E CA 0.000 56.377 56.400 -0.037 0.000 0.976 159 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440