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 2glv_1_A DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVAFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.884 176.870 0.024 0.000 1.165 8 L CA 0.000 54.901 54.840 0.102 0.000 0.813 8 L CB 0.000 42.147 42.059 0.147 0.000 0.961 9 Q N -0.920 118.927 119.800 0.078 0.000 2.894 9 Q HA 0.437 4.778 4.340 0.002 0.000 0.328 9 Q C -1.064 174.948 176.000 0.020 0.000 0.807 9 Q CA -0.023 55.705 55.803 -0.126 0.000 0.831 9 Q CB 1.642 29.994 28.738 -0.643 0.000 1.389 9 Q HN 0.594 nan 8.270 nan 0.000 0.489 10 S N -0.424 115.180 115.700 -0.161 0.000 2.874 10 S HA 0.153 4.624 4.470 0.002 0.000 0.257 10 S C -0.872 173.704 174.600 -0.040 0.000 0.975 10 S CA -0.114 58.128 58.200 0.070 0.000 1.326 10 S CB 0.939 64.173 63.200 0.056 0.000 1.215 10 S HN 0.255 nan 8.310 nan 0.000 0.679 11 Q N 0.665 120.213 119.800 -0.419 0.000 2.295 11 Q HA 0.535 4.876 4.340 0.002 0.000 0.259 11 Q C -1.960 173.632 176.000 -0.681 0.000 0.966 11 Q CA -0.057 55.523 55.803 -0.372 0.000 0.763 11 Q CB 1.124 29.712 28.738 -0.251 0.000 1.283 11 Q HN 0.265 nan 8.270 nan 0.000 0.445 12 F N 2.653 122.421 119.950 -0.303 0.000 2.551 12 F HA 0.593 5.121 4.527 0.002 0.000 0.316 12 F C -0.090 175.524 175.800 -0.310 0.000 1.089 12 F CA -0.659 57.261 58.000 -0.134 0.000 0.915 12 F CB 1.189 40.168 39.000 -0.036 0.000 1.186 12 F HN 0.304 nan 8.300 nan 0.000 0.456 13 F N 1.167 121.392 119.950 0.457 0.000 2.535 13 F HA 0.417 4.946 4.527 0.002 0.000 0.367 13 F C 1.448 177.278 175.800 0.050 0.000 1.096 13 F CA -0.766 57.315 58.000 0.135 0.000 1.088 13 F CB 0.111 39.138 39.000 0.045 0.000 1.387 13 F HN 0.340 nan 8.300 nan 0.000 0.494 14 I N 1.202 121.870 120.570 0.164 0.000 2.361 14 I HA -0.205 3.967 4.170 0.002 0.000 0.251 14 I C 2.261 178.409 176.117 0.051 0.000 1.133 14 I CA 1.478 62.815 61.300 0.061 0.000 1.413 14 I CB -0.636 37.382 38.000 0.029 0.000 1.073 14 I HN 0.551 nan 8.210 nan 0.000 0.424 15 E N -0.410 119.779 120.200 -0.018 0.000 2.077 15 E HA -0.256 4.096 4.350 0.002 0.000 0.193 15 E C 2.075 178.704 176.600 0.048 0.000 0.989 15 E CA 1.614 57.975 56.400 -0.065 0.000 0.800 15 E CB -1.027 28.552 29.700 -0.201 0.000 0.746 15 E HN 0.591 nan 8.360 nan 0.000 0.452 16 H N 1.209 120.471 119.070 0.320 0.000 2.299 16 H HA 0.068 4.625 4.556 0.002 0.000 0.302 16 H C 2.569 178.170 175.328 0.455 0.000 1.078 16 H CA 1.078 57.449 56.048 0.538 0.000 1.323 16 H CB -0.449 29.714 29.762 0.669 0.000 1.381 16 H HN 0.117 nan 8.280 nan 0.000 0.498 17 I N 0.838 121.638 120.570 0.383 0.000 2.113 17 I HA -0.314 3.857 4.170 0.002 0.000 0.242 17 I C 2.545 178.760 176.117 0.163 0.000 1.064 17 I CA 1.237 62.650 61.300 0.188 0.000 1.320 17 I CB -0.439 37.542 38.000 -0.031 0.000 1.028 17 I HN 0.098 nan 8.210 nan 0.000 0.406 18 L N 0.003 121.295 121.223 0.114 0.000 2.127 18 L HA -0.265 4.077 4.340 0.002 0.000 0.211 18 L C 2.504 179.398 176.870 0.040 0.000 1.089 18 L CA 1.453 56.332 54.840 0.065 0.000 0.757 18 L CB -0.462 41.627 42.059 0.050 0.000 0.899 18 L HN 0.365 nan 8.230 nan 0.000 0.434 19 Q N -1.098 118.750 119.800 0.080 0.000 2.435 19 Q HA -0.072 4.269 4.340 0.002 0.000 0.207 19 Q C 1.610 177.486 176.000 -0.208 0.000 0.956 19 Q CA 0.736 56.530 55.803 -0.014 0.000 0.917 19 Q CB 0.344 29.136 28.738 0.090 0.000 0.997 19 Q HN 0.440 nan 8.270 nan 0.000 0.497 20 I N -0.647 119.805 120.570 -0.197 0.000 3.136 20 I HA 0.019 4.190 4.170 0.002 0.000 0.262 20 I C 0.496 176.382 176.117 -0.385 0.000 1.132 20 I CA 0.430 61.422 61.300 -0.513 0.000 1.450 20 I CB 0.304 37.985 38.000 -0.531 0.000 1.315 20 I HN 0.002 nan 8.210 nan 0.000 0.460 21 L N 3.012 124.173 121.223 -0.103 0.000 2.371 21 L HA 0.235 4.577 4.340 0.002 0.000 0.272 21 L C -1.308 175.574 176.870 0.021 0.000 1.124 21 L CA -1.145 53.696 54.840 0.000 0.000 0.816 21 L CB 0.488 42.601 42.059 0.089 0.000 1.129 21 L HN 0.044 nan 8.230 nan 0.000 0.448 22 P HA -0.021 nan 4.420 nan 0.000 0.240 22 P C 0.031 177.318 177.300 -0.021 0.000 1.190 22 P CA 0.295 63.370 63.100 -0.041 0.000 0.781 22 P CB 0.152 31.783 31.700 -0.115 0.000 0.931 23 H N 0.842 119.889 119.070 -0.039 0.000 2.972 23 H HA 0.235 4.792 4.556 0.002 0.000 0.343 23 H C 1.109 176.434 175.328 -0.006 0.000 1.054 23 H CA 0.816 56.851 56.048 -0.023 0.000 1.412 23 H CB 0.283 30.032 29.762 -0.022 0.000 1.385 23 H HN -0.049 nan 8.280 nan 0.000 0.600 24 R N 1.038 121.602 120.500 0.106 0.000 2.885 24 R HA 0.201 4.542 4.340 0.002 0.000 0.260 24 R C -0.913 175.457 176.300 0.117 0.000 1.107 24 R CA -1.270 54.890 56.100 0.101 0.000 0.978 24 R CB 0.888 31.229 30.300 0.069 0.000 1.227 24 R HN 0.636 nan 8.270 nan 0.000 0.473 25 Y N 3.669 123.979 120.300 0.017 0.000 2.610 25 Y HA 0.074 4.626 4.550 0.002 0.000 0.332 25 Y C -1.036 174.866 175.900 0.002 0.000 1.201 25 Y CA -0.465 57.641 58.100 0.010 0.000 1.465 25 Y CB 0.609 39.071 38.460 0.004 0.000 1.283 25 Y HN 0.298 nan 8.280 nan 0.000 0.563 26 P HA 0.145 nan 4.420 nan 0.000 0.241 26 P C -0.446 176.645 177.300 -0.347 0.000 1.783 26 P CA 0.198 62.732 63.100 -0.943 0.000 1.052 26 P CB 0.329 31.356 31.700 -1.122 0.000 1.594 27 M N -0.215 119.304 119.600 -0.136 0.000 2.416 27 M HA 0.195 4.676 4.480 0.002 0.000 0.337 27 M C 0.000 176.346 176.300 0.076 0.000 1.074 27 M CA -0.579 54.712 55.300 -0.015 0.000 0.968 27 M CB 0.459 33.074 32.600 0.025 0.000 1.472 27 M HN -0.005 nan 8.290 nan 0.000 0.539 28 L N 2.059 123.320 121.223 0.064 0.000 2.288 28 L HA 0.349 4.690 4.340 0.002 0.000 0.283 28 L C -0.020 176.869 176.870 0.032 0.000 1.072 28 L CA 0.376 55.252 54.840 0.060 0.000 0.862 28 L CB 0.040 42.149 42.059 0.083 0.000 1.245 28 L HN 0.239 nan 8.230 nan 0.000 0.432 29 L N 5.719 126.947 121.223 0.007 0.000 2.912 29 L HA 0.362 4.703 4.340 0.002 0.000 0.240 29 L C -0.611 176.325 176.870 0.109 0.000 1.262 29 L CA -0.212 54.672 54.840 0.074 0.000 1.058 29 L CB 0.067 42.209 42.059 0.138 0.000 1.383 29 L HN 0.327 nan 8.230 nan 0.000 0.512 30 V N -1.146 118.784 119.914 0.028 0.000 2.612 30 V HA 0.233 4.354 4.120 0.002 0.000 0.301 30 V C -0.175 175.859 176.094 -0.101 0.000 1.059 30 V CA -0.549 61.767 62.300 0.026 0.000 0.886 30 V CB 2.245 34.044 31.823 -0.040 0.000 1.007 30 V HN 0.097 nan 8.190 nan 0.000 0.426 31 D N 2.622 122.893 120.400 -0.214 0.000 2.262 31 D HA 0.141 4.782 4.640 0.002 0.000 0.212 31 D C 0.832 176.933 176.300 -0.332 0.000 0.964 31 D CA 0.623 54.463 54.000 -0.265 0.000 0.875 31 D CB 0.955 41.560 40.800 -0.325 0.000 0.996 31 D HN 0.461 nan 8.370 nan 0.000 0.497 32 R N 0.191 120.376 120.500 -0.525 0.000 2.629 32 R HA 0.316 4.657 4.340 0.002 0.000 0.266 32 R C -1.819 174.252 176.300 -0.382 0.000 1.051 32 R CA -0.530 55.293 56.100 -0.462 0.000 0.895 32 R CB 1.674 31.659 30.300 -0.525 0.000 1.246 32 R HN -0.229 nan 8.270 nan 0.000 0.459 33 I N 4.367 124.765 120.570 -0.286 0.000 2.328 33 I HA 0.147 4.318 4.170 0.002 0.000 0.287 33 I C 1.462 177.537 176.117 -0.070 0.000 1.012 33 I CA -0.280 60.917 61.300 -0.172 0.000 1.195 33 I CB 1.218 39.089 38.000 -0.216 0.000 1.350 33 I HN 0.888 nan 8.210 nan 0.000 0.464 34 T N 1.929 116.483 114.554 -0.001 0.000 2.894 34 T HA 0.051 4.402 4.350 0.002 0.000 0.258 34 T C 0.629 175.343 174.700 0.025 0.000 1.043 34 T CA 0.438 62.541 62.100 0.006 0.000 1.141 34 T CB 0.484 69.377 68.868 0.043 0.000 0.873 34 T HN 0.560 nan 8.240 nan 0.000 0.449 35 E N -0.260 119.973 120.200 0.055 0.000 2.288 35 E HA 0.610 4.961 4.350 0.002 0.000 0.268 35 E C -2.103 174.573 176.600 0.126 0.000 0.885 35 E CA -1.086 55.364 56.400 0.083 0.000 0.767 35 E CB 1.929 31.674 29.700 0.075 0.000 1.220 35 E HN 0.225 nan 8.360 nan 0.000 0.427 36 L N 2.962 124.280 121.223 0.159 0.000 2.543 36 L HA 0.404 4.746 4.340 0.002 0.000 0.265 36 L C -2.030 174.933 176.870 0.154 0.000 0.945 36 L CA -0.135 54.818 54.840 0.189 0.000 0.869 36 L CB 2.097 44.352 42.059 0.327 0.000 1.294 36 L HN 0.493 nan 8.230 nan 0.000 0.405 37 Q N 3.609 123.481 119.800 0.120 0.000 2.337 37 Q HA 0.783 5.124 4.340 0.002 0.000 0.264 37 Q C -0.434 175.613 176.000 0.079 0.000 1.007 37 Q CA -0.009 55.851 55.803 0.096 0.000 0.727 37 Q CB 2.012 30.800 28.738 0.084 0.000 1.256 37 Q HN 0.893 nan 8.270 nan 0.000 0.467 38 A N 3.376 126.236 122.820 0.066 0.000 2.608 38 A HA -0.101 4.221 4.320 0.002 0.000 0.239 38 A C 0.640 178.258 177.584 0.055 0.000 1.018 38 A CA 1.427 53.486 52.037 0.036 0.000 0.766 38 A CB -0.323 18.691 19.000 0.024 0.000 0.928 38 A HN 1.131 nan 8.150 nan 0.000 0.512 39 N N 0.051 118.797 118.700 0.077 0.000 2.887 39 N HA -0.334 4.407 4.740 0.002 0.000 0.219 39 N C 1.290 176.877 175.510 0.129 0.000 0.855 39 N CA 2.172 55.294 53.050 0.120 0.000 1.164 39 N CB -0.776 37.750 38.487 0.065 0.000 0.969 39 N HN 0.891 nan 8.380 nan 0.000 0.610 40 Q N 0.828 120.689 119.800 0.103 0.000 1.808 40 Q HA 0.092 4.433 4.340 0.002 0.000 0.286 40 Q C 0.673 176.740 176.000 0.112 0.000 0.955 40 Q CA 1.007 56.870 55.803 0.100 0.000 0.877 40 Q CB 0.130 28.917 28.738 0.080 0.000 0.917 40 Q HN 0.406 nan 8.270 nan 0.000 0.436 41 K N -0.602 119.860 120.400 0.103 0.000 2.372 41 K HA 0.748 5.069 4.320 0.002 0.000 0.251 41 K C -1.312 175.353 176.600 0.107 0.000 1.055 41 K CA -0.829 55.524 56.287 0.110 0.000 0.879 41 K CB 1.986 34.553 32.500 0.112 0.000 1.384 41 K HN 0.305 nan 8.250 nan 0.000 0.465 42 I N 0.662 121.297 120.570 0.109 0.000 2.743 42 I HA 0.345 4.516 4.170 0.002 0.000 0.292 42 I C -1.971 174.190 176.117 0.073 0.000 1.343 42 I CA -0.966 60.392 61.300 0.097 0.000 1.038 42 I CB 2.357 40.410 38.000 0.089 0.000 1.311 42 I HN 0.475 nan 8.210 nan 0.000 0.426 43 V N 6.790 126.730 119.914 0.042 0.000 2.483 43 V HA 0.954 5.075 4.120 0.002 0.000 0.297 43 V C -0.113 175.964 176.094 -0.029 0.000 1.027 43 V CA -0.107 62.157 62.300 -0.060 0.000 0.855 43 V CB 1.159 32.948 31.823 -0.056 0.000 0.995 43 V HN 0.889 nan 8.190 nan 0.000 0.424 44 A N 4.479 127.285 122.820 -0.023 0.000 0.000 44 A HA 1.077 5.398 4.320 0.002 0.000 0.000 44 A C -1.627 175.984 177.584 0.045 0.000 0.000 44 A CA -0.567 51.491 52.037 0.036 0.000 0.000 44 A CB 2.186 21.196 19.000 0.016 0.000 0.000 44 A HN 1.497 nan 8.150 nan 0.000 0.000 45 Y N -1.580 118.599 120.300 -0.201 0.000 2.689 45 Y HA 0.823 5.374 4.550 0.002 0.000 0.333 45 Y C -1.004 174.719 175.900 -0.294 0.000 1.208 45 Y CA -1.114 56.742 58.100 -0.407 0.000 1.055 45 Y CB 1.281 39.561 38.460 -0.299 0.000 1.304 45 Y HN 0.758 nan 8.280 nan 0.000 0.455 46 K N 2.011 122.227 120.400 -0.306 0.000 2.482 46 K HA 0.426 4.748 4.320 0.002 0.000 0.251 46 K C -1.703 174.833 176.600 -0.106 0.000 0.936 46 K CA -0.757 55.398 56.287 -0.220 0.000 0.791 46 K CB 1.476 33.898 32.500 -0.130 0.000 1.213 46 K HN 0.878 nan 8.250 nan 0.000 0.428 47 N N 3.008 121.681 118.700 -0.044 0.000 2.514 47 N HA 0.258 4.999 4.740 0.002 0.000 0.277 47 N C -0.620 174.848 175.510 -0.070 0.000 1.126 47 N CA -0.256 52.795 53.050 0.003 0.000 0.978 47 N CB 0.669 39.193 38.487 0.060 0.000 1.106 47 N HN 0.418 nan 8.380 nan 0.000 0.461 48 I N 0.785 121.309 120.570 -0.077 0.000 2.336 48 I HA 0.260 4.431 4.170 0.002 0.000 0.292 48 I C 0.713 176.880 176.117 0.083 0.000 0.991 48 I CA -0.084 61.182 61.300 -0.057 0.000 1.227 48 I CB 1.418 39.353 38.000 -0.107 0.000 1.366 48 I HN 0.308 nan 8.210 nan 0.000 0.466 49 T N 5.075 119.745 114.554 0.194 0.000 2.909 49 T HA 0.274 4.625 4.350 0.002 0.000 0.299 49 T C 0.669 175.537 174.700 0.281 0.000 1.073 49 T CA -0.405 61.807 62.100 0.187 0.000 0.999 49 T CB 0.491 69.446 68.868 0.144 0.000 1.098 49 T HN 0.350 nan 8.240 nan 0.000 0.477 50 F N 3.708 123.662 119.950 0.007 0.000 2.250 50 F HA 0.061 4.589 4.527 0.002 0.000 0.301 50 F C 1.815 177.724 175.800 0.183 0.000 1.077 50 F CA 1.416 59.394 58.000 -0.037 0.000 1.348 50 F CB -0.006 38.933 39.000 -0.102 0.000 1.040 50 F HN 0.686 nan 8.300 nan 0.000 0.509 51 N N 1.010 119.827 118.700 0.194 0.000 2.542 51 N HA -0.048 4.694 4.740 0.002 0.000 0.234 51 N C -0.773 174.805 175.510 0.114 0.000 1.257 51 N CA 0.046 53.171 53.050 0.125 0.000 0.883 51 N CB -0.241 38.327 38.487 0.135 0.000 1.197 51 N HN 0.449 nan 8.380 nan 0.000 0.488 52 E N -0.273 120.011 120.200 0.140 0.000 2.199 52 E HA 0.026 4.378 4.350 0.002 0.000 0.269 52 E C -0.125 176.473 176.600 -0.004 0.000 0.899 52 E CA -0.675 55.786 56.400 0.102 0.000 0.772 52 E CB 1.779 31.528 29.700 0.083 0.000 1.155 52 E HN 0.099 nan 8.360 nan 0.000 0.408 53 D N 1.711 122.102 120.400 -0.014 0.000 2.104 53 D HA -0.175 4.466 4.640 0.002 0.000 0.194 53 D C 1.694 177.913 176.300 -0.135 0.000 0.994 53 D CA 0.941 54.910 54.000 -0.051 0.000 0.830 53 D CB 0.038 40.822 40.800 -0.027 0.000 0.959 53 D HN 0.277 nan 8.370 nan 0.000 0.452 54 V N -0.303 119.461 119.914 -0.250 0.000 2.527 54 V HA -0.259 3.863 4.120 0.002 0.000 0.255 54 V C 1.861 177.759 176.094 -0.326 0.000 1.081 54 V CA 1.596 63.684 62.300 -0.352 0.000 1.092 54 V CB -0.662 30.849 31.823 -0.520 0.000 0.673 54 V HN 0.260 nan 8.190 nan 0.000 0.470 55 F N -0.213 119.658 119.950 -0.133 0.000 2.661 55 F HA 0.025 4.553 4.527 0.002 0.000 0.298 55 F C 2.139 177.856 175.800 -0.138 0.000 1.137 55 F CA 0.643 58.550 58.000 -0.154 0.000 1.454 55 F CB -0.249 38.571 39.000 -0.299 0.000 1.103 55 F HN 0.223 nan 8.300 nan 0.000 0.577 56 N N 0.172 118.882 118.700 0.015 0.000 2.520 56 N HA -0.055 4.687 4.740 0.002 0.000 0.185 56 N C 1.770 177.314 175.510 0.055 0.000 1.068 56 N CA 1.146 54.214 53.050 0.029 0.000 0.911 56 N CB 0.029 38.520 38.487 0.006 0.000 0.961 56 N HN 0.367 nan 8.380 nan 0.000 0.446 57 G N -2.076 106.747 108.800 0.037 0.000 3.581 57 G HA2 -0.012 3.950 3.960 0.002 0.000 0.248 57 G HA3 -0.012 3.950 3.960 0.002 0.000 0.248 57 G C -0.250 174.661 174.900 0.018 0.000 1.037 57 G CA -0.182 44.948 45.100 0.050 0.000 0.902 57 G HN 0.306 nan 8.290 nan 0.000 0.512 58 H N -0.046 118.897 119.070 -0.213 0.000 2.380 58 H HA 0.619 5.177 4.556 0.002 0.000 0.231 58 H C -1.387 173.660 175.328 -0.468 0.000 1.415 58 H CA -0.652 54.972 56.048 -0.706 0.000 1.433 58 H CB -0.179 29.161 29.762 -0.702 0.000 1.544 58 H HN 0.015 nan 8.280 nan 0.000 0.503 59 F N 1.544 121.530 119.950 0.059 0.000 2.593 59 F HA 0.455 4.983 4.527 0.002 0.000 0.320 59 F C -2.169 173.677 175.800 0.078 0.000 1.060 59 F CA -2.955 55.044 58.000 -0.001 0.000 0.940 59 F CB 1.319 40.257 39.000 -0.104 0.000 1.268 59 F HN 0.270 nan 8.300 nan 0.000 0.475 60 P HA 0.026 nan 4.420 nan 0.000 0.262 60 P C -0.424 176.977 177.300 0.168 0.000 1.182 60 P CA 0.767 63.981 63.100 0.190 0.000 0.761 60 P CB 0.101 31.887 31.700 0.143 0.000 0.795 61 N N 0.827 119.625 118.700 0.163 0.000 2.741 61 N HA -0.214 4.527 4.740 0.002 0.000 0.250 61 N C -0.093 175.479 175.510 0.103 0.000 1.115 61 N CA 0.539 53.655 53.050 0.110 0.000 0.724 61 N CB -0.470 38.059 38.487 0.070 0.000 1.090 61 N HN 0.381 nan 8.380 nan 0.000 0.558 62 K N -0.423 120.069 120.400 0.153 0.000 2.788 62 K HA 0.123 4.444 4.320 0.002 0.000 0.247 62 K C -2.970 173.751 176.600 0.201 0.000 1.442 62 K CA -0.903 55.472 56.287 0.147 0.000 0.859 62 K CB 0.574 33.158 32.500 0.139 0.000 1.359 62 K HN -0.054 nan 8.250 nan 0.000 0.502 63 P HA 0.147 nan 4.420 nan 0.000 0.262 63 P C -0.240 177.176 177.300 0.194 0.000 1.199 63 P CA -0.108 63.063 63.100 0.118 0.000 0.763 63 P CB 0.477 32.044 31.700 -0.222 0.000 0.790 64 I N 4.856 125.660 120.570 0.391 0.000 2.497 64 I HA 0.194 4.365 4.170 0.002 0.000 0.284 64 I C 0.054 176.506 176.117 0.560 0.000 1.060 64 I CA -1.113 60.419 61.300 0.387 0.000 1.071 64 I CB 0.932 39.068 38.000 0.226 0.000 1.216 64 I HN 0.217 nan 8.210 nan 0.000 0.442 65 F N 8.789 128.992 119.950 0.422 0.000 2.578 65 F HA 0.259 4.787 4.527 0.002 0.000 0.381 65 F C -1.773 173.994 175.800 -0.054 0.000 1.069 65 F CA -1.395 56.680 58.000 0.125 0.000 1.231 65 F CB 0.397 39.485 39.000 0.147 0.000 1.086 65 F HN 0.278 nan 8.300 nan 0.000 0.564 66 P HA 0.005 nan 4.420 nan 0.000 0.260 66 P C 0.660 177.576 177.300 -0.640 0.000 1.172 66 P CA 0.755 63.280 63.100 -0.959 0.000 0.760 66 P CB 0.669 31.680 31.700 -1.148 0.000 0.773 67 G N 3.150 111.624 108.800 -0.542 0.000 2.476 67 G HA2 -0.280 3.681 3.960 0.002 0.000 0.218 67 G HA3 -0.280 3.681 3.960 0.002 0.000 0.218 67 G C 1.407 176.179 174.900 -0.213 0.000 1.164 67 G CA 1.196 45.838 45.100 -0.763 0.000 0.768 67 G HN 0.488 nan 8.290 nan 0.000 0.560 68 V N -0.616 119.201 119.914 -0.162 0.000 2.469 68 V HA -0.072 4.049 4.120 0.002 0.000 0.251 68 V C 2.665 178.717 176.094 -0.070 0.000 1.064 68 V CA 1.670 63.949 62.300 -0.034 0.000 1.066 68 V CB -0.570 31.188 31.823 -0.108 0.000 0.667 68 V HN 0.347 nan 8.190 nan 0.000 0.461 69 L N -0.600 120.472 121.223 -0.251 0.000 2.217 69 L HA 0.020 4.362 4.340 0.002 0.000 0.211 69 L C 2.614 179.546 176.870 0.102 0.000 1.107 69 L CA 1.306 56.015 54.840 -0.218 0.000 0.783 69 L CB -0.432 41.211 42.059 -0.693 0.000 0.919 69 L HN 0.294 nan 8.230 nan 0.000 0.442 70 I N -0.758 119.922 120.570 0.183 0.000 2.252 70 I HA -0.234 3.938 4.170 0.002 0.000 0.245 70 I C 2.464 178.764 176.117 0.306 0.000 1.102 70 I CA 0.977 62.528 61.300 0.419 0.000 1.385 70 I CB -0.300 37.959 38.000 0.432 0.000 1.064 70 I HN 0.021 nan 8.210 nan 0.000 0.414 71 V N 0.920 120.991 119.914 0.261 0.000 2.295 71 V HA -0.281 3.840 4.120 0.002 0.000 0.246 71 V C 2.542 178.752 176.094 0.193 0.000 1.049 71 V CA 2.200 64.632 62.300 0.220 0.000 1.024 71 V CB -0.697 31.247 31.823 0.202 0.000 0.648 71 V HN 0.426 nan 8.190 nan 0.000 0.447 72 E N 1.181 121.488 120.200 0.178 0.000 2.110 72 E HA -0.145 4.206 4.350 0.002 0.000 0.193 72 E C 2.162 178.747 176.600 -0.025 0.000 0.988 72 E CA 1.640 58.148 56.400 0.179 0.000 0.804 72 E CB -0.767 29.014 29.700 0.135 0.000 0.745 72 E HN 0.488 nan 8.360 nan 0.000 0.458 73 G N 0.028 108.778 108.800 -0.083 0.000 2.422 73 G HA2 -0.216 3.745 3.960 0.002 0.000 0.218 73 G HA3 -0.216 3.745 3.960 0.002 0.000 0.218 73 G C 1.544 175.840 174.900 -1.006 0.000 1.140 73 G CA 0.938 45.768 45.100 -0.451 0.000 0.775 73 G HN 0.276 nan 8.290 nan 0.000 0.545 74 M N 0.711 119.936 119.600 -0.625 0.000 2.254 74 M HA 0.139 4.620 4.480 0.002 0.000 0.265 74 M C 2.987 179.123 176.300 -0.273 0.000 1.066 74 M CA 1.115 56.146 55.300 -0.449 0.000 1.123 74 M CB -0.095 32.449 32.600 -0.094 0.000 1.388 74 M HN 0.267 nan 8.290 nan 0.000 0.425 75 A N 0.368 123.060 122.820 -0.212 0.000 1.930 75 A HA -0.177 4.144 4.320 0.002 0.000 0.217 75 A C 2.048 179.463 177.584 -0.282 0.000 1.175 75 A CA 1.406 53.283 52.037 -0.266 0.000 0.627 75 A CB -0.579 18.143 19.000 -0.463 0.000 0.815 75 A HN 0.543 nan 8.150 nan 0.000 0.443 76 Q N -0.356 119.249 119.800 -0.325 0.000 2.079 76 Q HA -0.102 4.239 4.340 0.002 0.000 0.200 76 Q C 2.432 178.299 176.000 -0.222 0.000 0.974 76 Q CA 1.646 57.241 55.803 -0.347 0.000 0.840 76 Q CB -0.214 28.233 28.738 -0.485 0.000 0.898 76 Q HN 0.631 nan 8.270 nan 0.000 0.430 77 S N 0.509 116.055 115.700 -0.257 0.000 2.383 77 S HA -0.145 4.327 4.470 0.002 0.000 0.229 77 S C 1.930 176.494 174.600 -0.060 0.000 1.030 77 S CA 1.186 59.303 58.200 -0.139 0.000 1.002 77 S CB -0.541 62.565 63.200 -0.157 0.000 0.829 77 S HN 0.634 nan 8.310 nan 0.000 0.467 78 G N 1.121 109.859 108.800 -0.102 0.000 2.402 78 G HA2 -0.006 3.955 3.960 0.002 0.000 0.216 78 G HA3 -0.006 3.955 3.960 0.002 0.000 0.216 78 G C 1.436 176.257 174.900 -0.131 0.000 1.162 78 G CA 0.839 45.895 45.100 -0.074 0.000 0.777 78 G HN 0.556 nan 8.290 nan 0.000 0.539 79 G N 0.454 109.171 108.800 -0.138 0.000 2.418 79 G HA2 -0.213 3.748 3.960 0.002 0.000 0.217 79 G HA3 -0.213 3.748 3.960 0.002 0.000 0.217 79 G C 1.618 176.460 174.900 -0.097 0.000 1.158 79 G CA 0.884 45.899 45.100 -0.141 0.000 0.771 79 G HN 0.353 nan 8.290 nan 0.000 0.545 80 F N 0.815 120.659 119.950 -0.178 0.000 2.134 80 F HA -0.046 4.482 4.527 0.002 0.000 0.299 80 F C 2.316 178.015 175.800 -0.168 0.000 1.097 80 F CA 1.449 59.359 58.000 -0.150 0.000 1.264 80 F CB -0.184 38.715 39.000 -0.169 0.000 1.001 80 F HN 0.128 nan 8.300 nan 0.000 0.479 81 L N 0.686 121.898 121.223 -0.018 0.000 2.046 81 L HA -0.059 4.283 4.340 0.002 0.000 0.208 81 L C 2.407 178.992 176.870 -0.474 0.000 1.077 81 L CA 2.102 56.852 54.840 -0.151 0.000 0.747 81 L CB -1.437 40.584 42.059 -0.063 0.000 0.896 81 L HN 0.153 nan 8.230 nan 0.000 0.432 82 A N -0.709 121.682 122.820 -0.714 0.000 1.845 82 A HA -0.261 4.060 4.320 0.002 0.000 0.215 82 A C 2.296 179.297 177.584 -0.971 0.000 1.195 82 A CA 1.870 53.007 52.037 -1.500 0.000 0.616 82 A CB -1.350 16.696 19.000 -1.591 0.000 0.832 82 A HN 0.552 nan 8.150 nan 0.000 0.443 83 F N 1.458 121.044 119.950 -0.607 0.000 2.065 83 F HA -0.231 4.298 4.527 0.002 0.000 0.298 83 F C 2.495 178.108 175.800 -0.312 0.000 1.112 83 F CA 2.586 60.399 58.000 -0.311 0.000 1.212 83 F CB -0.839 38.011 39.000 -0.250 0.000 0.975 83 F HN 0.225 nan 8.300 nan 0.000 0.476 84 T N -0.292 114.014 114.554 -0.412 0.000 2.737 84 T HA -0.208 4.143 4.350 0.002 0.000 0.269 84 T C 2.133 176.623 174.700 -0.349 0.000 1.040 84 T CA 1.777 63.650 62.100 -0.379 0.000 1.142 84 T CB -0.527 68.099 68.868 -0.404 0.000 0.861 84 T HN 0.309 nan 8.240 nan 0.000 0.456 85 S N 1.120 116.581 115.700 -0.399 0.000 2.383 85 S HA 0.096 4.567 4.470 0.002 0.000 0.227 85 S C 1.993 176.396 174.600 -0.329 0.000 1.026 85 S CA 0.733 58.766 58.200 -0.279 0.000 0.981 85 S CB -0.305 62.767 63.200 -0.213 0.000 0.818 85 S HN 0.352 nan 8.310 nan 0.000 0.472 86 L N -0.889 119.990 121.223 -0.573 0.000 2.131 86 L HA 0.070 4.411 4.340 0.002 0.000 0.206 86 L C 1.547 177.843 176.870 -0.956 0.000 1.087 86 L CA 0.793 55.129 54.840 -0.841 0.000 0.767 86 L CB -0.088 41.161 42.059 -1.351 0.000 0.917 86 L HN 0.433 nan 8.230 nan 0.000 0.441 87 W N -0.487 120.484 121.300 -0.548 0.000 2.304 87 W HA 0.450 5.112 4.660 0.002 0.000 0.326 87 W C 0.895 177.223 176.519 -0.318 0.000 0.920 87 W CA 0.433 57.510 57.345 -0.445 0.000 1.518 87 W CB -0.331 28.777 29.460 -0.586 0.000 1.112 87 W HN 0.161 nan 8.180 nan 0.000 0.528 88 G N 1.987 110.716 108.800 -0.119 0.000 2.642 88 G HA2 -0.327 3.635 3.960 0.002 0.000 0.231 88 G HA3 -0.327 3.635 3.960 0.002 0.000 0.231 88 G C -0.961 174.003 174.900 0.106 0.000 1.338 88 G CA -0.514 44.599 45.100 0.022 0.000 0.883 88 G HN 0.056 nan 8.290 nan 0.000 0.570 89 F N 2.612 122.623 119.950 0.102 0.000 2.464 89 F HA 0.525 5.053 4.527 0.002 0.000 0.353 89 F C 0.186 176.113 175.800 0.211 0.000 1.191 89 F CA -0.316 57.789 58.000 0.174 0.000 1.147 89 F CB 0.571 39.694 39.000 0.204 0.000 1.294 89 F HN 0.326 nan 8.300 nan 0.000 0.583 90 D N 8.002 128.418 120.400 0.026 0.000 2.378 90 D HA 0.260 4.901 4.640 0.002 0.000 0.265 90 D C -2.091 174.148 176.300 -0.102 0.000 1.229 90 D CA -1.861 52.164 54.000 0.041 0.000 0.914 90 D CB 1.806 42.686 40.800 0.134 0.000 1.140 90 D HN 0.192 nan 8.370 nan 0.000 0.516 91 P HA -0.140 nan 4.420 nan 0.000 0.215 91 P C 1.262 178.449 177.300 -0.188 0.000 1.157 91 P CA 0.918 63.856 63.100 -0.269 0.000 0.868 91 P CB 0.503 32.114 31.700 -0.148 0.000 0.788 92 E N -0.402 119.731 120.200 -0.111 0.000 2.070 92 E HA -0.224 4.127 4.350 0.002 0.000 0.197 92 E C 1.950 178.463 176.600 -0.145 0.000 1.004 92 E CA 1.215 57.555 56.400 -0.101 0.000 0.805 92 E CB -0.604 29.059 29.700 -0.063 0.000 0.744 92 E HN 0.162 nan 8.360 nan 0.000 0.451 93 I N -0.012 120.459 120.570 -0.165 0.000 2.406 93 I HA -0.120 4.051 4.170 0.002 0.000 0.249 93 I C 2.310 178.259 176.117 -0.281 0.000 1.122 93 I CA 1.112 62.250 61.300 -0.271 0.000 1.431 93 I CB -0.165 37.565 38.000 -0.449 0.000 1.087 93 I HN 0.234 nan 8.210 nan 0.000 0.424 94 A N 0.656 123.316 122.820 -0.266 0.000 1.978 94 A HA -0.297 4.024 4.320 0.002 0.000 0.220 94 A C 2.287 179.663 177.584 -0.346 0.000 1.170 94 A CA 1.926 53.647 52.037 -0.527 0.000 0.636 94 A CB -0.648 17.639 19.000 -1.188 0.000 0.810 94 A HN 0.455 nan 8.150 nan 0.000 0.448 95 K N -0.429 119.811 120.400 -0.266 0.000 2.286 95 K HA -0.163 4.158 4.320 0.002 0.000 0.203 95 K C 1.550 178.060 176.600 -0.150 0.000 1.045 95 K CA 1.727 57.904 56.287 -0.184 0.000 0.935 95 K CB -0.219 32.196 32.500 -0.142 0.000 0.737 95 K HN 0.711 nan 8.250 nan 0.000 0.460 96 T N -2.605 111.852 114.554 -0.162 0.000 3.122 96 T HA 0.211 4.563 4.350 0.002 0.000 0.250 96 T C 0.166 174.802 174.700 -0.106 0.000 1.067 96 T CA -0.381 61.643 62.100 -0.126 0.000 0.966 96 T CB 0.265 69.053 68.868 -0.132 0.000 1.002 96 T HN -0.140 nan 8.240 nan 0.000 0.542 97 K N 0.407 120.738 120.400 -0.115 0.000 2.221 97 K HA 0.806 5.127 4.320 0.002 0.000 0.243 97 K C -0.903 175.659 176.600 -0.064 0.000 0.968 97 K CA -0.917 55.331 56.287 -0.065 0.000 0.846 97 K CB 1.966 34.455 32.500 -0.020 0.000 1.141 97 K HN 0.168 nan 8.250 nan 0.000 0.434 98 I N 0.361 120.910 120.570 -0.035 0.000 3.002 98 I HA 0.435 4.606 4.170 0.002 0.000 0.310 98 I C -1.089 175.014 176.117 -0.023 0.000 1.087 98 I CA -1.228 60.039 61.300 -0.056 0.000 1.017 98 I CB 2.233 40.204 38.000 -0.049 0.000 1.226 98 I HN 0.110 nan 8.210 nan 0.000 0.443 99 V N 4.113 124.002 119.914 -0.042 0.000 2.325 99 V HA 0.515 4.636 4.120 0.002 0.000 0.280 99 V C -0.003 176.090 176.094 -0.003 0.000 1.016 99 V CA -0.546 61.755 62.300 0.003 0.000 0.818 99 V CB 1.213 33.087 31.823 0.087 0.000 1.019 99 V HN 0.734 nan 8.190 nan 0.000 0.434 100 A N 4.774 127.604 122.820 0.015 0.000 2.309 100 A HA 0.766 5.087 4.320 0.002 0.000 0.298 100 A C -0.792 176.834 177.584 0.070 0.000 1.165 100 A CA -0.276 51.794 52.037 0.055 0.000 0.821 100 A CB 0.400 19.437 19.000 0.060 0.000 1.102 100 A HN 0.584 nan 8.150 nan 0.000 0.500 101 F N 2.334 122.308 119.950 0.039 0.000 2.420 101 F HA 0.382 4.910 4.527 0.002 0.000 0.352 101 F C 1.129 176.951 175.800 0.036 0.000 1.108 101 F CA -0.260 57.764 58.000 0.041 0.000 1.162 101 F CB 1.256 40.275 39.000 0.031 0.000 1.118 101 F HN 0.672 nan 8.300 nan 0.000 0.510 102 M N 1.405 121.203 119.600 0.331 0.000 2.544 102 M HA 0.106 4.587 4.480 0.002 0.000 0.251 102 M C 0.260 176.677 176.300 0.196 0.000 1.189 102 M CA 0.762 56.186 55.300 0.206 0.000 1.218 102 M CB 0.244 32.926 32.600 0.136 0.000 1.259 102 M HN 0.581 nan 8.290 nan 0.000 0.495 103 T N -0.853 113.836 114.554 0.224 0.000 2.903 103 T HA 0.724 5.075 4.350 0.002 0.000 0.299 103 T C -0.774 174.036 174.700 0.184 0.000 1.093 103 T CA -0.829 61.360 62.100 0.149 0.000 1.002 103 T CB 2.185 71.108 68.868 0.093 0.000 1.127 103 T HN 0.129 nan 8.240 nan 0.000 0.488 104 I N 1.685 122.305 120.570 0.082 0.000 2.499 104 I HA 0.553 4.725 4.170 0.002 0.000 0.288 104 I C -1.127 175.005 176.117 0.024 0.000 1.048 104 I CA -0.737 60.602 61.300 0.066 0.000 1.062 104 I CB 2.022 39.989 38.000 -0.055 0.000 1.238 104 I HN 0.669 nan 8.210 nan 0.000 0.426 105 D N 5.094 125.512 120.400 0.030 0.000 2.602 105 D HA 0.256 4.897 4.640 0.002 0.000 0.236 105 D C -0.831 175.464 176.300 -0.009 0.000 1.209 105 D CA -0.644 53.359 54.000 0.004 0.000 0.831 105 D CB 2.453 43.261 40.800 0.014 0.000 1.478 105 D HN 0.392 nan 8.370 nan 0.000 0.438 106 K N -0.034 120.350 120.400 -0.027 0.000 3.257 106 K HA -0.132 4.189 4.320 0.002 0.000 0.270 106 K C -0.678 175.879 176.600 -0.070 0.000 0.984 106 K CA 0.170 56.434 56.287 -0.038 0.000 0.739 106 K CB -1.204 31.287 32.500 -0.014 0.000 1.351 106 K HN 0.155 nan 8.250 nan 0.000 0.463 107 V N 1.138 120.976 119.914 -0.127 0.000 2.383 107 V HA 0.277 4.398 4.120 0.002 0.000 0.275 107 V C 0.341 176.218 176.094 -0.361 0.000 1.036 107 V CA -0.268 61.883 62.300 -0.249 0.000 0.889 107 V CB 1.476 33.117 31.823 -0.304 0.000 0.985 107 V HN 0.231 nan 8.190 nan 0.000 0.459 108 K N 4.718 124.901 120.400 -0.361 0.000 2.545 108 K HA 0.535 4.856 4.320 0.002 0.000 0.252 108 K C -1.479 174.975 176.600 -0.243 0.000 0.948 108 K CA -0.503 55.617 56.287 -0.279 0.000 0.827 108 K CB 1.268 33.710 32.500 -0.096 0.000 1.128 108 K HN 0.544 nan 8.250 nan 0.000 0.429 109 F N 4.219 124.209 119.950 0.067 0.000 2.371 109 F HA 0.358 4.886 4.527 0.002 0.000 0.363 109 F C 1.414 177.258 175.800 0.073 0.000 1.122 109 F CA -0.595 57.453 58.000 0.080 0.000 1.129 109 F CB 1.189 40.241 39.000 0.086 0.000 1.173 109 F HN 0.476 nan 8.300 nan 0.000 0.489 110 R N 2.640 123.289 120.500 0.249 0.000 2.087 110 R HA 0.346 4.688 4.340 0.002 0.000 0.213 110 R C -0.056 176.333 176.300 0.148 0.000 1.137 110 R CA 0.548 56.745 56.100 0.161 0.000 1.022 110 R CB 0.408 30.777 30.300 0.116 0.000 0.920 110 R HN 0.457 nan 8.270 nan 0.000 0.451 111 I N 2.573 123.236 120.570 0.156 0.000 2.569 111 I HA 0.324 4.495 4.170 0.002 0.000 0.296 111 I C -2.313 173.887 176.117 0.137 0.000 1.028 111 I CA -2.723 58.653 61.300 0.125 0.000 1.082 111 I CB 2.185 40.246 38.000 0.102 0.000 1.264 111 I HN -0.071 nan 8.210 nan 0.000 0.429 112 P HA 0.180 nan 4.420 nan 0.000 0.274 112 P C -0.851 176.532 177.300 0.138 0.000 1.231 112 P CA -0.239 62.936 63.100 0.124 0.000 0.790 112 P CB 1.475 33.245 31.700 0.118 0.000 0.951 113 V N 2.579 122.600 119.914 0.179 0.000 2.370 113 V HA 0.415 4.536 4.120 0.002 0.000 0.283 113 V C 0.807 177.046 176.094 0.241 0.000 1.023 113 V CA -0.089 62.328 62.300 0.195 0.000 0.857 113 V CB 1.171 33.141 31.823 0.245 0.000 0.985 113 V HN 0.862 nan 8.190 nan 0.000 0.443 114 T N 3.434 118.084 114.554 0.160 0.000 2.907 114 T HA 0.646 4.998 4.350 0.002 0.000 0.290 114 T C -3.083 171.653 174.700 0.061 0.000 1.066 114 T CA -2.732 59.443 62.100 0.125 0.000 1.012 114 T CB 2.083 70.988 68.868 0.061 0.000 1.184 114 T HN 0.308 nan 8.240 nan 0.000 0.522 115 P HA 0.311 nan 4.420 nan 0.000 0.260 115 P C 1.007 178.304 177.300 -0.005 0.000 1.185 115 P CA 1.423 64.499 63.100 -0.040 0.000 0.763 115 P CB 0.132 31.759 31.700 -0.121 0.000 0.776 116 G N 2.141 110.950 108.800 0.014 0.000 2.231 116 G HA2 -0.159 3.803 3.960 0.002 0.000 0.206 116 G HA3 -0.159 3.803 3.960 0.002 0.000 0.206 116 G C 0.033 174.933 174.900 0.000 0.000 0.996 116 G CA -0.450 44.654 45.100 0.007 0.000 0.645 116 G HN 0.457 nan 8.290 nan 0.000 0.498 117 D N -0.079 120.322 120.400 0.001 0.000 2.344 117 D HA 0.509 5.150 4.640 0.002 0.000 0.244 117 D C 0.799 177.080 176.300 -0.030 0.000 1.134 117 D CA -0.124 53.870 54.000 -0.009 0.000 0.930 117 D CB 0.880 41.683 40.800 0.005 0.000 1.175 117 D HN 0.335 nan 8.370 nan 0.000 0.437 118 R N 1.812 122.285 120.500 -0.046 0.000 2.664 118 R HA 0.232 4.573 4.340 0.002 0.000 0.281 118 R C -0.787 175.460 176.300 -0.089 0.000 1.383 118 R CA -0.739 55.323 56.100 -0.063 0.000 1.563 118 R CB -0.317 29.907 30.300 -0.126 0.000 1.131 118 R HN 0.188 nan 8.270 nan 0.000 0.599 119 L N 3.037 124.187 121.223 -0.123 0.000 2.698 119 L HA 0.025 4.366 4.340 0.002 0.000 0.272 119 L C -0.174 176.484 176.870 -0.353 0.000 1.154 119 L CA 1.083 55.803 54.840 -0.199 0.000 0.964 119 L CB 0.153 42.054 42.059 -0.264 0.000 1.272 119 L HN 0.546 nan 8.230 nan 0.000 0.483 120 E N 4.275 124.331 120.200 -0.240 0.000 2.175 120 E HA 0.248 4.599 4.350 0.002 0.000 0.278 120 E C -1.407 175.047 176.600 -0.243 0.000 0.969 120 E CA -0.599 55.645 56.400 -0.261 0.000 0.796 120 E CB 0.666 30.311 29.700 -0.091 0.000 1.104 120 E HN 0.569 nan 8.360 nan 0.000 0.395 121 Y N 3.142 123.387 120.300 -0.092 0.000 2.328 121 Y HA 0.268 4.819 4.550 0.002 0.000 0.337 121 Y C 0.010 175.747 175.900 -0.271 0.000 1.008 121 Y CA -0.943 57.106 58.100 -0.086 0.000 1.129 121 Y CB 1.076 39.508 38.460 -0.047 0.000 1.185 121 Y HN 0.435 nan 8.280 nan 0.000 0.476 122 H N 5.189 124.391 119.070 0.219 0.000 2.762 122 H HA 0.332 4.890 4.556 0.002 0.000 0.310 122 H C -1.073 174.329 175.328 0.124 0.000 1.004 122 H CA -0.484 55.648 56.048 0.140 0.000 1.267 122 H CB 1.293 31.117 29.762 0.103 0.000 1.437 122 H HN 0.433 nan 8.280 nan 0.000 0.498 123 L N 2.318 123.649 121.223 0.180 0.000 2.362 123 L HA 0.406 4.747 4.340 0.002 0.000 0.271 123 L C 0.328 177.277 176.870 0.132 0.000 1.002 123 L CA -0.460 54.463 54.840 0.138 0.000 0.818 123 L CB 2.389 44.503 42.059 0.092 0.000 1.298 123 L HN 0.634 nan 8.230 nan 0.000 0.420 124 E N 1.386 121.659 120.200 0.122 0.000 2.288 124 E HA 0.502 4.853 4.350 0.002 0.000 0.268 124 E C -1.498 175.177 176.600 0.124 0.000 0.885 124 E CA -0.666 55.803 56.400 0.116 0.000 0.767 124 E CB 2.584 32.343 29.700 0.098 0.000 1.220 124 E HN 0.298 nan 8.360 nan 0.000 0.427 125 V N 6.258 126.256 119.914 0.141 0.000 2.389 125 V HA 0.078 4.199 4.120 0.002 0.000 0.264 125 V C 1.162 177.327 176.094 0.118 0.000 1.049 125 V CA 0.040 62.443 62.300 0.172 0.000 0.932 125 V CB 0.399 32.359 31.823 0.228 0.000 1.011 125 V HN 0.792 nan 8.190 nan 0.000 0.475 126 L N 3.179 124.459 121.223 0.095 0.000 1.995 126 L HA 0.181 4.522 4.340 0.002 0.000 0.206 126 L C 1.199 178.072 176.870 0.005 0.000 1.098 126 L CA 1.148 56.016 54.840 0.046 0.000 0.762 126 L CB -0.064 42.019 42.059 0.040 0.000 0.900 126 L HN 0.494 nan 8.230 nan 0.000 0.441 127 K N -1.379 119.008 120.400 -0.022 0.000 2.400 127 K HA 0.446 4.767 4.320 0.002 0.000 0.246 127 K C -1.536 174.948 176.600 -0.194 0.000 0.995 127 K CA -0.635 55.569 56.287 -0.140 0.000 0.840 127 K CB 1.912 34.335 32.500 -0.128 0.000 1.293 127 K HN 0.361 nan 8.250 nan 0.000 0.445 128 H N -0.379 118.430 119.070 -0.435 0.000 3.139 128 H HA 0.329 4.886 4.556 0.002 0.000 0.325 128 H C -1.087 173.879 175.328 -0.604 0.000 1.146 128 H CA -0.922 54.663 56.048 -0.773 0.000 1.351 128 H CB 1.011 29.721 29.762 -1.754 0.000 2.005 128 H HN 0.398 nan 8.280 nan 0.000 0.517 129 K N 2.469 122.632 120.400 -0.395 0.000 2.830 129 K HA 0.422 4.744 4.320 0.002 0.000 0.250 129 K C 1.145 177.680 176.600 -0.107 0.000 1.395 129 K CA 0.692 56.834 56.287 -0.242 0.000 0.886 129 K CB 0.295 32.698 32.500 -0.162 0.000 1.889 129 K HN 0.765 nan 8.250 nan 0.000 0.368 130 G N 1.110 109.892 108.800 -0.031 0.000 3.411 130 G HA2 0.125 4.087 3.960 0.002 0.000 0.186 130 G HA3 0.125 4.087 3.960 0.002 0.000 0.186 130 G C 0.766 175.768 174.900 0.170 0.000 1.766 130 G CA -0.222 44.906 45.100 0.046 0.000 0.971 130 G HN 0.212 nan 8.290 nan 0.000 0.590 131 M N 0.467 120.172 119.600 0.174 0.000 2.654 131 M HA 0.330 4.812 4.480 0.002 0.000 0.217 131 M C -0.628 175.848 176.300 0.295 0.000 1.183 131 M CA 0.366 55.809 55.300 0.239 0.000 0.991 131 M CB -0.785 31.930 32.600 0.191 0.000 1.749 131 M HN 0.002 nan 8.290 nan 0.000 0.475 132 I N -0.314 120.438 120.570 0.302 0.000 2.382 132 I HA 0.305 4.476 4.170 0.002 0.000 0.286 132 I C -1.289 174.980 176.117 0.253 0.000 1.002 132 I CA -0.264 61.184 61.300 0.248 0.000 1.135 132 I CB 1.260 39.316 38.000 0.093 0.000 1.288 132 I HN 0.103 nan 8.210 nan 0.000 0.448 133 W N 5.624 126.934 121.300 0.017 0.000 2.554 133 W HA 0.519 5.180 4.660 0.002 0.000 0.324 133 W C -0.186 176.347 176.519 0.022 0.000 1.018 133 W CA -0.686 56.679 57.345 0.034 0.000 1.243 133 W CB 1.146 30.601 29.460 -0.009 0.000 1.345 133 W HN 0.339 nan 8.180 nan 0.000 0.441 134 Q N 3.682 123.575 119.800 0.155 0.000 2.331 134 Q HA 0.572 4.913 4.340 0.002 0.000 0.257 134 Q C -0.589 175.491 176.000 0.132 0.000 0.957 134 Q CA -0.352 55.519 55.803 0.114 0.000 0.923 134 Q CB 1.349 30.119 28.738 0.053 0.000 1.212 134 Q HN 0.542 nan 8.270 nan 0.000 0.443 135 V N 0.471 120.463 119.914 0.132 0.000 3.126 135 V HA 1.058 5.179 4.120 0.002 0.000 0.314 135 V C -0.425 175.727 176.094 0.096 0.000 1.138 135 V CA -0.331 62.044 62.300 0.126 0.000 1.034 135 V CB 1.921 33.825 31.823 0.136 0.000 1.075 135 V HN 0.770 nan 8.190 nan 0.000 0.442 136 G N -1.217 107.639 108.800 0.093 0.000 2.698 136 G HA2 0.901 4.863 3.960 0.002 0.000 0.293 136 G HA3 0.901 4.863 3.960 0.002 0.000 0.293 136 G C -0.472 174.485 174.900 0.095 0.000 1.437 136 G CA 0.057 45.207 45.100 0.084 0.000 0.852 136 G HN 1.806 nan 8.290 nan 0.000 0.499 137 G N -1.018 107.842 108.800 0.099 0.000 2.485 137 G HA2 0.834 4.795 3.960 0.002 0.000 0.182 137 G HA3 0.834 4.795 3.960 0.002 0.000 0.182 137 G C -0.524 174.456 174.900 0.133 0.000 1.172 137 G CA 1.026 46.201 45.100 0.126 0.000 0.996 137 G HN 1.809 nan 8.290 nan 0.000 0.496 138 T N -2.461 112.206 114.554 0.188 0.000 2.843 138 T HA 0.817 5.169 4.350 0.002 0.000 0.302 138 T C -0.677 174.186 174.700 0.272 0.000 1.232 138 T CA 0.121 62.334 62.100 0.188 0.000 1.009 138 T CB 1.593 70.540 68.868 0.133 0.000 1.254 138 T HN 2.050 nan 8.240 nan 0.000 0.504 139 A N 1.093 124.065 122.820 0.253 0.000 2.318 139 A HA 0.760 5.081 4.320 0.002 0.000 0.324 139 A C -0.493 177.217 177.584 0.209 0.000 1.170 139 A CA -0.731 51.471 52.037 0.275 0.000 0.810 139 A CB 0.960 20.142 19.000 0.304 0.000 1.198 139 A HN 0.769 nan 8.150 nan 0.000 0.484 140 Q N 0.808 120.721 119.800 0.188 0.000 2.372 140 Q HA 0.615 4.956 4.340 0.002 0.000 0.273 140 Q C -1.529 174.512 176.000 0.069 0.000 1.078 140 Q CA -0.798 55.087 55.803 0.136 0.000 0.806 140 Q CB 2.965 31.802 28.738 0.165 0.000 1.332 140 Q HN 0.474 nan 8.270 nan 0.000 0.435 141 V N 2.621 122.566 119.914 0.051 0.000 2.443 141 V HA 0.185 4.307 4.120 0.002 0.000 0.293 141 V C -0.694 175.409 176.094 0.014 0.000 1.021 141 V CA -0.596 61.716 62.300 0.019 0.000 0.848 141 V CB 1.675 33.515 31.823 0.028 0.000 0.998 141 V HN 0.870 nan 8.190 nan 0.000 0.424 142 D N 4.510 124.907 120.400 -0.005 0.000 2.699 142 D HA -0.196 4.446 4.640 0.002 0.000 0.239 142 D C 1.353 177.654 176.300 0.002 0.000 1.136 142 D CA 1.631 55.626 54.000 -0.008 0.000 0.668 142 D CB -0.976 39.822 40.800 -0.004 0.000 1.060 142 D HN 1.362 nan 8.370 nan 0.000 0.429 143 G N -0.857 107.947 108.800 0.007 0.000 2.377 143 G HA2 -0.395 3.566 3.960 0.002 0.000 0.250 143 G HA3 -0.395 3.566 3.960 0.002 0.000 0.250 143 G C 0.558 175.461 174.900 0.005 0.000 1.039 143 G CA 0.834 45.935 45.100 0.001 0.000 0.625 143 G HN 0.403 nan 8.290 nan 0.000 0.526 144 K N 0.956 121.367 120.400 0.018 0.000 2.298 144 K HA 0.465 4.786 4.320 0.002 0.000 0.280 144 K C 0.450 177.077 176.600 0.046 0.000 1.032 144 K CA -0.241 56.063 56.287 0.028 0.000 0.958 144 K CB 1.367 33.886 32.500 0.033 0.000 0.978 144 K HN 0.117 nan 8.250 nan 0.000 0.472 145 V N 5.278 125.220 119.914 0.047 0.000 2.405 145 V HA -0.021 4.101 4.120 0.002 0.000 0.264 145 V C 1.474 177.626 176.094 0.097 0.000 1.048 145 V CA -0.093 62.249 62.300 0.070 0.000 0.966 145 V CB 0.829 32.685 31.823 0.055 0.000 1.015 145 V HN 0.646 nan 8.190 nan 0.000 0.477 146 V N 2.613 122.603 119.914 0.128 0.000 3.354 146 V HA 0.695 4.817 4.120 0.002 0.000 0.258 146 V C 0.652 176.876 176.094 0.217 0.000 1.159 146 V CA 0.903 63.299 62.300 0.159 0.000 1.125 146 V CB -0.173 31.747 31.823 0.162 0.000 0.774 146 V HN 1.022 nan 8.190 nan 0.000 0.464 147 A N 0.510 123.451 122.820 0.202 0.000 2.581 147 A HA 0.646 4.967 4.320 0.002 0.000 0.294 147 A C -0.973 176.695 177.584 0.139 0.000 1.035 147 A CA -0.305 51.856 52.037 0.207 0.000 0.684 147 A CB 0.879 20.107 19.000 0.381 0.000 1.282 147 A HN 0.640 nan 8.150 nan 0.000 0.417 148 E N 0.584 120.819 120.200 0.058 0.000 2.343 148 E HA 0.873 5.224 4.350 0.002 0.000 0.270 148 E C -0.455 176.141 176.600 -0.005 0.000 0.895 148 E CA -0.655 55.774 56.400 0.047 0.000 0.767 148 E CB 2.346 32.066 29.700 0.032 0.000 1.248 148 E HN 2.145 nan 8.360 nan 0.000 0.440 149 A N 1.479 124.315 122.820 0.026 0.000 2.544 149 A HA 0.543 4.864 4.320 0.002 0.000 0.291 149 A C -1.622 175.991 177.584 0.048 0.000 1.055 149 A CA -0.841 51.202 52.037 0.009 0.000 0.651 149 A CB 1.587 20.591 19.000 0.006 0.000 1.296 149 A HN 0.659 nan 8.150 nan 0.000 0.431 150 E N -0.195 120.035 120.200 0.051 0.000 2.367 150 E HA 0.746 5.098 4.350 0.002 0.000 0.273 150 E C -1.337 175.330 176.600 0.112 0.000 0.903 150 E CA -0.870 55.574 56.400 0.073 0.000 0.764 150 E CB 2.649 32.381 29.700 0.054 0.000 1.252 150 E HN 0.799 nan 8.360 nan 0.000 0.446 151 L N -1.340 119.962 121.223 0.131 0.000 2.775 151 L HA 0.601 4.942 4.340 0.002 0.000 0.263 151 L C -1.497 175.457 176.870 0.139 0.000 1.017 151 L CA -0.891 54.069 54.840 0.199 0.000 0.891 151 L CB 1.358 43.630 42.059 0.355 0.000 1.482 151 L HN 0.567 nan 8.230 nan 0.000 0.410 152 K N 1.119 121.613 120.400 0.157 0.000 2.604 152 K HA 0.802 5.123 4.320 0.002 0.000 0.247 152 K C -0.804 175.835 176.600 0.065 0.000 0.956 152 K CA -0.140 56.213 56.287 0.110 0.000 0.896 152 K CB 1.892 34.458 32.500 0.110 0.000 1.131 152 K HN 0.987 nan 8.250 nan 0.000 0.440 153 A N 3.394 126.200 122.820 -0.024 0.000 2.239 153 A HA 0.748 5.069 4.320 0.002 0.000 0.303 153 A C -0.760 176.838 177.584 0.023 0.000 1.114 153 A CA -0.705 51.258 52.037 -0.124 0.000 0.871 153 A CB 0.889 19.732 19.000 -0.261 0.000 1.201 153 A HN 0.745 nan 8.150 nan 0.000 0.506 154 M N 0.612 120.220 119.600 0.014 0.000 2.263 154 M HA 0.492 4.973 4.480 0.002 0.000 0.295 154 M C -1.759 174.578 176.300 0.062 0.000 1.028 154 M CA -0.309 55.033 55.300 0.069 0.000 0.921 154 M CB 1.549 34.191 32.600 0.071 0.000 1.601 154 M HN 0.352 nan 8.290 nan 0.000 0.440 155 I N 4.656 125.286 120.570 0.101 0.000 2.373 155 I HA 0.399 4.570 4.170 0.002 0.000 0.287 155 I C 0.301 176.499 176.117 0.135 0.000 1.124 155 I CA -0.358 61.011 61.300 0.116 0.000 1.273 155 I CB -1.149 36.947 38.000 0.160 0.000 1.578 155 I HN 0.846 nan 8.210 nan 0.000 0.572 156 A N 2.746 125.618 122.820 0.087 0.000 2.388 156 A HA 0.264 4.585 4.320 0.002 0.000 0.257 156 A C 0.615 178.231 177.584 0.054 0.000 1.095 156 A CA -0.242 51.840 52.037 0.074 0.000 0.791 156 A CB 0.398 19.428 19.000 0.050 0.000 1.029 156 A HN 0.563 nan 8.150 nan 0.000 0.489 157 E N 0.182 120.412 120.200 0.051 0.000 2.458 157 E HA 0.027 4.378 4.350 0.002 0.000 0.264 157 E C 1.136 177.732 176.600 -0.006 0.000 1.097 157 E CA 0.508 56.917 56.400 0.015 0.000 0.973 157 E CB 0.440 30.148 29.700 0.013 0.000 0.963 157 E HN 0.584 nan 8.360 nan 0.000 0.451 158 R N 1.511 121.994 120.500 -0.029 0.000 2.276 158 R HA 0.047 4.388 4.340 0.002 0.000 0.203 158 R C -0.309 175.974 176.300 -0.029 0.000 1.017 158 R CA 1.523 57.601 56.100 -0.037 0.000 1.010 158 R CB -0.006 30.261 30.300 -0.056 0.000 0.900 158 R HN 0.696 nan 8.270 nan 0.000 0.469 159 E N 0.000 120.186 120.200 -0.023 0.000 2.725 159 E HA 0.000 4.351 4.350 0.002 0.000 0.291 159 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 159 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440