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 3lzn_1_A DATA FIRST_RESID 2 DATA SEQUENCE GEVPIGDPKE LNGMEIAAVY LQPIEMEPRG IDLAASLADI HLEADIHALK DATA SEQUENCE NNPNGFPEGF WMPYLTIAYE LKNTDTGAIK RGTLMPMVAD DGPHYGANIA DATA SEQUENCE MEKDKKGGFG VGNYELTFYI SNPEKQGFGR HVDEETGVGK WFEPFKVDYK DATA SEQUENCE FKYTGTPK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.838 174.900 -0.103 0.000 0.946 2 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 3 E N 0.206 120.331 120.200 -0.126 0.000 2.231 3 E HA 0.533 4.882 4.350 -0.001 0.000 0.277 3 E C -0.432 176.016 176.600 -0.254 0.000 0.999 3 E CA -0.816 55.474 56.400 -0.183 0.000 0.827 3 E CB 2.883 32.494 29.700 -0.148 0.000 1.101 3 E HN 0.035 nan 8.360 nan 0.000 0.393 4 V N 4.782 124.425 119.914 -0.452 0.000 2.370 4 V HA 0.253 4.372 4.120 -0.001 0.000 0.279 4 V C -2.044 173.808 176.094 -0.404 0.000 1.029 4 V CA -1.998 59.989 62.300 -0.522 0.000 0.870 4 V CB 1.086 32.281 31.823 -1.046 0.000 0.984 4 V HN 0.601 nan 8.190 nan 0.000 0.451 5 P HA 0.279 nan 4.420 nan 0.000 0.271 5 P C -0.657 176.560 177.300 -0.139 0.000 1.216 5 P CA 0.008 63.018 63.100 -0.150 0.000 0.776 5 P CB 0.993 32.651 31.700 -0.070 0.000 0.881 6 I N 2.443 122.886 120.570 -0.213 0.000 2.330 6 I HA 0.365 4.534 4.170 -0.001 0.000 0.286 6 I C 1.274 177.355 176.117 -0.061 0.000 1.025 6 I CA 0.096 61.226 61.300 -0.283 0.000 1.197 6 I CB 0.482 38.065 38.000 -0.696 0.000 1.358 6 I HN 0.641 nan 8.210 nan 0.000 0.467 7 G N 6.232 115.116 108.800 0.140 0.000 2.575 7 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.267 7 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.267 7 G C -0.609 174.410 174.900 0.198 0.000 1.264 7 G CA -0.470 44.770 45.100 0.234 0.000 0.935 7 G HN 0.556 nan 8.290 nan 0.000 0.568 8 D N 2.246 122.784 120.400 0.230 0.000 2.185 8 D HA 0.549 5.188 4.640 -0.001 0.000 0.247 8 D C -1.974 174.468 176.300 0.237 0.000 1.027 8 D CA -0.811 53.288 54.000 0.164 0.000 0.861 8 D CB 1.675 42.529 40.800 0.090 0.000 1.202 8 D HN 0.322 nan 8.370 nan 0.000 0.453 9 P HA 0.151 nan 4.420 nan 0.000 0.269 9 P C -0.703 176.682 177.300 0.141 0.000 1.215 9 P CA -0.338 62.895 63.100 0.222 0.000 0.780 9 P CB 1.036 32.824 31.700 0.146 0.000 0.898 10 K N 1.239 121.725 120.400 0.143 0.000 2.259 10 K HA 0.401 4.720 4.320 -0.001 0.000 0.252 10 K C -0.248 176.386 176.600 0.056 0.000 0.936 10 K CA -0.481 55.835 56.287 0.049 0.000 0.810 10 K CB 1.766 34.262 32.500 -0.008 0.000 1.143 10 K HN 0.347 nan 8.250 nan 0.000 0.427 11 E N 3.560 123.769 120.200 0.014 0.000 2.155 11 E HA 0.500 4.850 4.350 -0.001 0.000 0.264 11 E C -0.973 175.596 176.600 -0.051 0.000 0.886 11 E CA -0.681 55.721 56.400 0.003 0.000 0.752 11 E CB 1.045 30.754 29.700 0.014 0.000 1.133 11 E HN 0.454 nan 8.360 nan 0.000 0.414 12 L N 0.256 121.422 121.223 -0.096 0.000 2.724 12 L HA 0.546 4.885 4.340 -0.001 0.000 0.258 12 L C -0.800 175.916 176.870 -0.257 0.000 0.967 12 L CA -1.213 53.511 54.840 -0.194 0.000 0.891 12 L CB 1.582 43.458 42.059 -0.305 0.000 1.456 12 L HN 0.283 nan 8.230 nan 0.000 0.416 13 N N 1.402 119.962 118.700 -0.234 0.000 2.735 13 N HA -0.196 4.543 4.740 -0.001 0.000 0.248 13 N C 0.973 176.481 175.510 -0.003 0.000 1.083 13 N CA 1.817 54.770 53.050 -0.162 0.000 0.703 13 N CB -1.165 37.051 38.487 -0.453 0.000 1.005 13 N HN 1.530 nan 8.380 nan 0.000 0.550 14 G N -1.723 107.079 108.800 0.003 0.000 2.162 14 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.260 14 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.260 14 G C 0.016 174.957 174.900 0.068 0.000 0.976 14 G CA 0.861 45.994 45.100 0.055 0.000 0.655 14 G HN 0.463 nan 8.290 nan 0.000 0.533 15 M N -0.230 119.387 119.600 0.028 0.000 2.530 15 M HA 0.509 4.989 4.480 -0.001 0.000 0.307 15 M C -0.278 176.058 176.300 0.061 0.000 1.161 15 M CA -0.730 54.601 55.300 0.052 0.000 0.903 15 M CB 2.430 35.046 32.600 0.027 0.000 1.711 15 M HN 0.187 nan 8.290 nan 0.000 0.451 16 E N 2.917 123.185 120.200 0.113 0.000 2.174 16 E HA 0.533 4.882 4.350 -0.001 0.000 0.282 16 E C -1.639 175.063 176.600 0.170 0.000 0.992 16 E CA -0.388 56.093 56.400 0.134 0.000 0.803 16 E CB 1.003 30.795 29.700 0.153 0.000 1.090 16 E HN 0.623 nan 8.360 nan 0.000 0.396 17 I N 4.007 124.691 120.570 0.190 0.000 2.420 17 I HA 0.453 4.622 4.170 -0.001 0.000 0.282 17 I C -0.374 175.945 176.117 0.337 0.000 1.019 17 I CA -0.567 60.889 61.300 0.260 0.000 1.130 17 I CB 1.580 39.761 38.000 0.302 0.000 1.262 17 I HN 0.493 nan 8.210 nan 0.000 0.454 18 A N 4.855 127.835 122.820 0.266 0.000 2.354 18 A HA 0.984 5.303 4.320 -0.001 0.000 0.321 18 A C -0.750 176.868 177.584 0.056 0.000 1.125 18 A CA -0.592 51.549 52.037 0.173 0.000 0.799 18 A CB 1.734 20.809 19.000 0.125 0.000 1.293 18 A HN 0.740 nan 8.150 nan 0.000 0.452 19 A N 0.252 122.946 122.820 -0.211 0.000 2.386 19 A HA 0.817 5.136 4.320 -0.001 0.000 0.311 19 A C -0.412 177.022 177.584 -0.250 0.000 1.068 19 A CA -0.049 51.822 52.037 -0.275 0.000 0.743 19 A CB 1.283 19.813 19.000 -0.783 0.000 1.258 19 A HN 2.322 nan 8.150 nan 0.000 0.429 20 V N -0.542 119.261 119.914 -0.185 0.000 3.114 20 V HA 0.913 5.032 4.120 -0.001 0.000 0.308 20 V C -1.059 174.952 176.094 -0.138 0.000 1.168 20 V CA -0.923 61.258 62.300 -0.197 0.000 1.015 20 V CB 1.277 33.001 31.823 -0.165 0.000 1.050 20 V HN 1.512 nan 8.190 nan 0.000 0.433 21 Y N 2.801 122.975 120.300 -0.210 0.000 2.570 21 Y HA 0.933 5.483 4.550 -0.002 0.000 0.345 21 Y C -0.806 175.053 175.900 -0.067 0.000 1.014 21 Y CA -1.023 56.986 58.100 -0.152 0.000 1.063 21 Y CB 1.787 40.146 38.460 -0.169 0.000 1.272 21 Y HN 1.030 nan 8.280 nan 0.000 0.477 22 L N -0.181 121.135 121.223 0.156 0.000 2.485 22 L HA 0.592 4.931 4.340 -0.001 0.000 0.245 22 L C -0.731 176.250 176.870 0.184 0.000 1.137 22 L CA -1.578 53.314 54.840 0.088 0.000 0.954 22 L CB 1.212 43.271 42.059 -0.000 0.000 1.560 22 L HN 0.796 nan 8.230 nan 0.000 0.403 23 Q N -0.297 119.567 119.800 0.107 0.000 2.454 23 Q HA 0.395 4.734 4.340 -0.001 0.000 0.247 23 Q C -2.656 173.397 176.000 0.087 0.000 1.028 23 Q CA -1.438 54.424 55.803 0.099 0.000 0.910 23 Q CB -0.196 28.573 28.738 0.051 0.000 1.276 23 Q HN 0.414 nan 8.270 nan 0.000 0.489 24 P HA 0.095 nan 4.420 nan 0.000 0.269 24 P C -0.636 176.655 177.300 -0.016 0.000 1.209 24 P CA -0.043 63.095 63.100 0.064 0.000 0.776 24 P CB 0.336 32.067 31.700 0.052 0.000 0.876 25 I N -1.835 118.678 120.570 -0.094 0.000 2.910 25 I HA 0.549 4.719 4.170 -0.001 0.000 0.310 25 I C -0.323 175.730 176.117 -0.106 0.000 1.043 25 I CA -0.762 60.437 61.300 -0.168 0.000 1.053 25 I CB 1.402 39.180 38.000 -0.370 0.000 1.242 25 I HN 0.052 nan 8.210 nan 0.000 0.452 26 E N 4.474 124.621 120.200 -0.088 0.000 2.134 26 E HA 0.372 4.721 4.350 -0.001 0.000 0.278 26 E C -1.205 175.354 176.600 -0.068 0.000 0.959 26 E CA -0.335 56.030 56.400 -0.058 0.000 0.783 26 E CB 1.799 31.473 29.700 -0.042 0.000 1.095 26 E HN 0.683 nan 8.360 nan 0.000 0.399 27 M N 2.478 122.048 119.600 -0.051 0.000 2.404 27 M HA 0.266 4.745 4.480 -0.001 0.000 0.338 27 M C -0.595 175.683 176.300 -0.038 0.000 1.150 27 M CA -0.405 54.864 55.300 -0.051 0.000 1.016 27 M CB 1.431 34.010 32.600 -0.034 0.000 1.672 27 M HN 0.314 nan 8.290 nan 0.000 0.448 28 E N 4.138 124.311 120.200 -0.045 0.000 2.207 28 E HA 0.517 4.866 4.350 -0.001 0.000 0.270 28 E C -2.324 174.252 176.600 -0.040 0.000 0.927 28 E CA -1.878 54.501 56.400 -0.036 0.000 0.799 28 E CB 1.398 31.076 29.700 -0.035 0.000 1.172 28 E HN 0.500 nan 8.360 nan 0.000 0.404 29 P HA 0.144 nan 4.420 nan 0.000 0.274 29 P C -0.489 176.802 177.300 -0.014 0.000 1.231 29 P CA -0.446 62.643 63.100 -0.020 0.000 0.790 29 P CB 0.729 32.420 31.700 -0.015 0.000 0.951 30 R N 0.421 120.915 120.500 -0.011 0.000 2.774 30 R HA 0.334 4.673 4.340 -0.001 0.000 0.269 30 R C 1.430 177.729 176.300 -0.002 0.000 1.068 30 R CA 0.676 56.772 56.100 -0.007 0.000 1.180 30 R CB -0.768 29.529 30.300 -0.006 0.000 1.077 30 R HN 0.922 nan 8.270 nan 0.000 0.513 31 G N 0.440 109.241 108.800 0.002 0.000 2.159 31 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.256 31 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.256 31 G C 0.569 175.473 174.900 0.007 0.000 0.977 31 G CA 0.216 45.318 45.100 0.004 0.000 0.652 31 G HN 0.444 nan 8.290 nan 0.000 0.531 32 I N 0.154 120.729 120.570 0.009 0.000 3.341 32 I HA 0.233 4.403 4.170 -0.001 0.000 0.243 32 I C 1.164 177.295 176.117 0.024 0.000 1.094 32 I CA 0.364 61.672 61.300 0.013 0.000 1.507 32 I CB -1.058 36.948 38.000 0.011 0.000 1.441 32 I HN 0.145 nan 8.210 nan 0.000 0.465 33 D N 1.729 122.146 120.400 0.030 0.000 2.372 33 D HA 0.134 4.773 4.640 -0.001 0.000 0.243 33 D C -0.090 176.233 176.300 0.039 0.000 1.121 33 D CA -0.261 53.768 54.000 0.049 0.000 0.898 33 D CB 0.715 41.555 40.800 0.066 0.000 1.202 33 D HN -0.111 nan 8.370 nan 0.000 0.428 34 L N 2.897 124.145 121.223 0.043 0.000 2.578 34 L HA 0.194 4.533 4.340 -0.001 0.000 0.279 34 L C -0.034 176.854 176.870 0.031 0.000 1.227 34 L CA 0.031 54.890 54.840 0.031 0.000 0.900 34 L CB -0.241 41.834 42.059 0.027 0.000 1.144 34 L HN 0.492 nan 8.230 nan 0.000 0.496 35 A N 4.727 127.559 122.820 0.020 0.000 2.531 35 A HA 0.412 4.731 4.320 -0.001 0.000 0.236 35 A C 1.448 179.043 177.584 0.018 0.000 1.062 35 A CA 0.381 52.427 52.037 0.016 0.000 0.760 35 A CB -0.050 18.956 19.000 0.010 0.000 0.995 35 A HN 1.274 nan 8.150 nan 0.000 0.501 36 A N 2.088 124.916 122.820 0.014 0.000 1.908 36 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 36 A C 2.434 180.029 177.584 0.018 0.000 1.181 36 A CA 2.486 54.532 52.037 0.016 0.000 0.627 36 A CB -1.129 17.873 19.000 0.003 0.000 0.818 36 A HN 1.840 nan 8.150 nan 0.000 0.445 37 S N -0.358 115.350 115.700 0.014 0.000 2.469 37 S HA -0.003 4.466 4.470 -0.001 0.000 0.238 37 S C 1.540 176.151 174.600 0.018 0.000 0.998 37 S CA 1.320 59.529 58.200 0.015 0.000 0.957 37 S CB -0.532 62.675 63.200 0.011 0.000 0.764 37 S HN 0.465 nan 8.310 nan 0.000 0.514 38 L N 0.640 121.873 121.223 0.017 0.000 2.567 38 L HA 0.410 4.750 4.340 -0.001 0.000 0.225 38 L C 1.244 178.123 176.870 0.014 0.000 1.119 38 L CA 0.110 54.960 54.840 0.016 0.000 0.871 38 L CB -0.388 41.679 42.059 0.013 0.000 1.036 38 L HN 0.389 nan 8.230 nan 0.000 0.459 39 A N -0.654 122.176 122.820 0.017 0.000 2.281 39 A HA 0.367 4.687 4.320 -0.001 0.000 0.329 39 A C 0.103 177.701 177.584 0.023 0.000 1.122 39 A CA -0.502 51.542 52.037 0.012 0.000 0.850 39 A CB 0.900 19.914 19.000 0.024 0.000 1.207 39 A HN 0.056 nan 8.150 nan 0.000 0.495 40 D N -0.629 119.778 120.400 0.011 0.000 2.422 40 D HA 0.189 4.828 4.640 -0.001 0.000 0.218 40 D C 0.428 176.765 176.300 0.062 0.000 1.047 40 D CA 1.046 55.075 54.000 0.048 0.000 0.885 40 D CB 0.485 41.326 40.800 0.069 0.000 1.035 40 D HN 0.649 nan 8.370 nan 0.000 0.502 41 I N -2.391 118.181 120.570 0.004 0.000 3.095 41 I HA 0.492 4.661 4.170 -0.001 0.000 0.310 41 I C -1.276 174.877 176.117 0.060 0.000 1.196 41 I CA -1.026 60.300 61.300 0.043 0.000 0.985 41 I CB 2.802 40.740 38.000 -0.102 0.000 1.250 41 I HN -0.334 nan 8.210 nan 0.000 0.446 42 H N 2.822 121.894 119.070 0.003 0.000 2.551 42 H HA 0.625 5.180 4.556 -0.001 0.000 0.321 42 H C -1.489 173.819 175.328 -0.033 0.000 1.028 42 H CA -0.543 55.491 56.048 -0.023 0.000 1.215 42 H CB 1.610 31.367 29.762 -0.009 0.000 1.414 42 H HN 0.673 nan 8.280 nan 0.000 0.480 43 L N 4.594 125.563 121.223 -0.423 0.000 2.292 43 L HA 0.376 4.715 4.340 -0.001 0.000 0.284 43 L C -0.664 175.981 176.870 -0.375 0.000 1.065 43 L CA 0.103 54.740 54.840 -0.337 0.000 0.806 43 L CB 0.823 42.640 42.059 -0.403 0.000 1.175 43 L HN 0.739 nan 8.230 nan 0.000 0.431 44 E N 3.925 124.015 120.200 -0.184 0.000 2.222 44 E HA 0.679 5.028 4.350 -0.001 0.000 0.267 44 E C -1.175 175.418 176.600 -0.012 0.000 0.884 44 E CA -1.035 55.307 56.400 -0.097 0.000 0.764 44 E CB 1.843 31.430 29.700 -0.189 0.000 1.169 44 E HN 0.754 nan 8.360 nan 0.000 0.413 45 A N 3.137 125.947 122.820 -0.017 0.000 2.260 45 A HA 0.314 4.633 4.320 -0.001 0.000 0.314 45 A C -0.779 176.890 177.584 0.142 0.000 1.257 45 A CA -0.685 51.317 52.037 -0.057 0.000 0.871 45 A CB 0.454 19.102 19.000 -0.587 0.000 1.166 45 A HN 0.489 nan 8.150 nan 0.000 0.522 46 D N 2.675 123.174 120.400 0.164 0.000 2.373 46 D HA 0.460 5.099 4.640 -0.001 0.000 0.227 46 D C -0.599 175.845 176.300 0.240 0.000 1.091 46 D CA 0.439 54.590 54.000 0.252 0.000 0.840 46 D CB 1.055 42.005 40.800 0.250 0.000 1.060 46 D HN 0.435 nan 8.370 nan 0.000 0.502 47 I N 2.954 123.581 120.570 0.096 0.000 2.476 47 I HA 0.243 4.412 4.170 -0.001 0.000 0.281 47 I C -0.635 175.285 176.117 -0.329 0.000 1.040 47 I CA -0.607 60.687 61.300 -0.011 0.000 1.094 47 I CB 1.111 39.097 38.000 -0.024 0.000 1.219 47 I HN 0.208 nan 8.210 nan 0.000 0.450 48 H N 3.316 122.474 119.070 0.147 0.000 2.821 48 H HA 0.667 5.222 4.556 -0.001 0.000 0.373 48 H C -0.057 175.344 175.328 0.122 0.000 1.165 48 H CA -0.668 55.475 56.048 0.159 0.000 1.154 48 H CB 1.810 31.691 29.762 0.198 0.000 1.765 48 H HN 0.674 nan 8.280 nan 0.000 0.549 49 A N 2.702 125.678 122.820 0.260 0.000 2.477 49 A HA 0.269 4.588 4.320 -0.001 0.000 0.246 49 A C 0.076 177.772 177.584 0.186 0.000 1.078 49 A CA -0.285 51.879 52.037 0.211 0.000 0.770 49 A CB -0.262 18.901 19.000 0.271 0.000 1.011 49 A HN 0.584 nan 8.150 nan 0.000 0.494 50 L N 1.563 122.865 121.223 0.132 0.000 2.482 50 L HA 0.212 4.551 4.340 -0.001 0.000 0.242 50 L C 0.871 177.791 176.870 0.082 0.000 1.210 50 L CA -0.556 54.342 54.840 0.097 0.000 0.819 50 L CB 0.239 42.339 42.059 0.067 0.000 1.203 50 L HN 0.681 nan 8.230 nan 0.000 0.495 51 K N 1.069 121.504 120.400 0.058 0.000 2.469 51 K HA -0.022 4.297 4.320 -0.001 0.000 0.274 51 K C 0.201 176.819 176.600 0.030 0.000 0.983 51 K CA 0.050 56.360 56.287 0.038 0.000 0.974 51 K CB -0.011 32.505 32.500 0.027 0.000 0.913 51 K HN 0.509 nan 8.250 nan 0.000 0.493 52 N N 1.962 120.672 118.700 0.017 0.000 2.721 52 N HA -0.252 4.487 4.740 -0.001 0.000 0.249 52 N C -0.589 174.930 175.510 0.015 0.000 1.072 52 N CA 0.497 53.551 53.050 0.006 0.000 0.710 52 N CB -1.115 37.373 38.487 0.001 0.000 0.993 52 N HN 0.739 nan 8.380 nan 0.000 0.547 53 N N 1.628 120.350 118.700 0.038 0.000 2.412 53 N HA -0.016 4.723 4.740 -0.001 0.000 0.258 53 N C -1.110 174.411 175.510 0.019 0.000 1.236 53 N CA -0.464 52.623 53.050 0.062 0.000 0.882 53 N CB 0.884 39.455 38.487 0.140 0.000 1.066 53 N HN 0.121 nan 8.380 nan 0.000 0.465 54 P HA 0.024 nan 4.420 nan 0.000 0.241 54 P C -0.403 176.817 177.300 -0.134 0.000 1.191 54 P CA 0.891 63.959 63.100 -0.052 0.000 0.771 54 P CB 0.160 31.837 31.700 -0.037 0.000 0.929 55 N N -0.555 118.049 118.700 -0.160 0.000 2.238 55 N HA 0.297 5.036 4.740 -0.001 0.000 0.222 55 N C 1.011 176.431 175.510 -0.151 0.000 1.133 55 N CA 0.495 53.339 53.050 -0.345 0.000 0.854 55 N CB 0.236 38.168 38.487 -0.925 0.000 1.041 55 N HN 0.039 nan 8.380 nan 0.000 0.510 56 G N 0.199 108.946 108.800 -0.089 0.000 2.159 56 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.256 56 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.256 56 G C -0.162 174.629 174.900 -0.182 0.000 0.977 56 G CA -0.402 44.609 45.100 -0.148 0.000 0.652 56 G HN 0.263 nan 8.290 nan 0.000 0.531 57 F N 1.822 121.767 119.950 -0.008 0.000 2.427 57 F HA 0.467 4.992 4.527 -0.002 0.000 0.352 57 F C -1.402 174.343 175.800 -0.091 0.000 1.100 57 F CA -1.954 56.059 58.000 0.021 0.000 1.191 57 F CB 1.031 40.125 39.000 0.157 0.000 1.128 57 F HN -0.136 nan 8.300 nan 0.000 0.533 58 P HA -0.055 nan 4.420 nan 0.000 0.268 58 P C -0.469 176.796 177.300 -0.060 0.000 1.205 58 P CA -0.186 62.724 63.100 -0.317 0.000 0.771 58 P CB 0.422 31.567 31.700 -0.924 0.000 0.858 59 E N 2.142 122.346 120.200 0.006 0.000 2.652 59 E HA 0.007 4.356 4.350 -0.001 0.000 0.255 59 E C 1.160 177.869 176.600 0.182 0.000 0.952 59 E CA 1.187 57.646 56.400 0.098 0.000 0.947 59 E CB -0.517 29.220 29.700 0.061 0.000 0.912 59 E HN 0.767 nan 8.360 nan 0.000 0.489 60 G N 4.005 112.959 108.800 0.257 0.000 2.268 60 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.240 60 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.240 60 G C 0.043 175.258 174.900 0.526 0.000 1.010 60 G CA 0.016 45.297 45.100 0.303 0.000 0.618 60 G HN 0.513 nan 8.290 nan 0.000 0.516 61 F N 0.721 120.852 119.950 0.302 0.000 2.602 61 F HA 0.468 4.994 4.527 -0.002 0.000 0.367 61 F C 1.028 177.083 175.800 0.425 0.000 1.126 61 F CA -1.198 57.028 58.000 0.377 0.000 1.321 61 F CB 0.169 39.423 39.000 0.424 0.000 1.094 61 F HN 0.258 nan 8.300 nan 0.000 0.594 62 W N 5.925 127.390 121.300 0.274 0.000 2.193 62 W HA 0.167 4.827 4.660 -0.001 0.000 0.338 62 W C -0.597 175.871 176.519 -0.085 0.000 1.310 62 W CA -0.931 56.383 57.345 -0.052 0.000 1.243 62 W CB 0.321 29.708 29.460 -0.121 0.000 1.165 62 W HN 0.164 nan 8.180 nan 0.000 0.566 63 M N 9.806 128.920 119.600 -0.810 0.000 2.077 63 M HA 0.225 4.704 4.480 -0.001 0.000 0.348 63 M C -2.063 173.455 176.300 -1.304 0.000 1.252 63 M CA -2.171 52.580 55.300 -0.914 0.000 1.096 63 M CB 0.224 32.474 32.600 -0.583 0.000 1.568 63 M HN 0.222 nan 8.290 nan 0.000 0.456 64 P HA 0.326 nan 4.420 nan 0.000 0.283 64 P C -0.752 176.272 177.300 -0.460 0.000 1.278 64 P CA -0.274 62.239 63.100 -0.978 0.000 0.834 64 P CB 0.996 32.487 31.700 -0.348 0.000 1.150 65 Y N -3.432 116.669 120.300 -0.332 0.000 4.668 65 Y HA -0.226 4.324 4.550 0.000 0.000 0.234 65 Y C 0.533 176.268 175.900 -0.276 0.000 1.056 65 Y CA 0.174 58.139 58.100 -0.226 0.000 2.025 65 Y CB -2.439 35.857 38.460 -0.274 0.000 1.613 65 Y HN 0.198 nan 8.280 nan 0.000 0.653 66 L N 0.578 121.681 121.223 -0.200 0.000 2.417 66 L HA 0.294 4.634 4.340 -0.001 0.000 0.268 66 L C 0.839 177.540 176.870 -0.282 0.000 1.158 66 L CA 0.071 54.714 54.840 -0.327 0.000 0.819 66 L CB 0.816 42.544 42.059 -0.552 0.000 1.112 66 L HN 0.031 nan 8.230 nan 0.000 0.458 67 T N 4.256 118.672 114.554 -0.229 0.000 2.749 67 T HA 0.613 4.962 4.350 -0.001 0.000 0.287 67 T C -0.139 174.427 174.700 -0.223 0.000 0.970 67 T CA -0.188 61.809 62.100 -0.172 0.000 0.980 67 T CB 0.594 69.401 68.868 -0.102 0.000 0.924 67 T HN 0.274 nan 8.240 nan 0.000 0.456 68 I N 2.559 122.991 120.570 -0.229 0.000 2.478 68 I HA 0.641 4.810 4.170 -0.001 0.000 0.287 68 I C -0.028 176.048 176.117 -0.068 0.000 1.042 68 I CA -1.055 60.105 61.300 -0.232 0.000 1.067 68 I CB 1.769 39.492 38.000 -0.461 0.000 1.233 68 I HN 0.650 nan 8.210 nan 0.000 0.431 69 A N 5.695 128.538 122.820 0.038 0.000 2.322 69 A HA 0.916 5.236 4.320 -0.001 0.000 0.327 69 A C -1.362 176.431 177.584 0.348 0.000 1.134 69 A CA -0.396 51.709 52.037 0.113 0.000 0.831 69 A CB 1.385 20.403 19.000 0.030 0.000 1.288 69 A HN 0.712 nan 8.150 nan 0.000 0.472 70 Y N -1.220 119.239 120.300 0.266 0.000 2.576 70 Y HA 0.800 5.349 4.550 -0.001 0.000 0.346 70 Y C -0.698 175.378 175.900 0.293 0.000 1.018 70 Y CA -0.994 57.318 58.100 0.353 0.000 1.050 70 Y CB 1.455 40.119 38.460 0.340 0.000 1.280 70 Y HN 0.733 nan 8.280 nan 0.000 0.474 71 E N 2.619 123.072 120.200 0.421 0.000 2.256 71 E HA 0.543 4.892 4.350 -0.001 0.000 0.268 71 E C -2.415 174.409 176.600 0.373 0.000 0.877 71 E CA -1.007 55.576 56.400 0.305 0.000 0.757 71 E CB 2.009 31.907 29.700 0.329 0.000 1.183 71 E HN 0.775 nan 8.360 nan 0.000 0.418 72 L N 4.539 125.994 121.223 0.386 0.000 2.356 72 L HA 0.507 4.846 4.340 -0.001 0.000 0.277 72 L C -1.371 175.741 176.870 0.404 0.000 0.996 72 L CA -0.344 54.736 54.840 0.399 0.000 0.822 72 L CB 1.374 43.663 42.059 0.384 0.000 1.256 72 L HN 0.500 nan 8.230 nan 0.000 0.413 73 K N 3.994 124.598 120.400 0.340 0.000 2.463 73 K HA 0.351 4.670 4.320 -0.001 0.000 0.255 73 K C -1.023 175.543 176.600 -0.056 0.000 0.942 73 K CA -0.645 55.748 56.287 0.177 0.000 0.814 73 K CB 1.171 33.724 32.500 0.088 0.000 1.122 73 K HN 0.651 nan 8.250 nan 0.000 0.425 74 N N 3.113 121.627 118.700 -0.311 0.000 2.401 74 N HA -0.019 4.720 4.740 -0.001 0.000 0.255 74 N C 0.583 175.820 175.510 -0.455 0.000 1.110 74 N CA 0.221 52.747 53.050 -0.873 0.000 0.949 74 N CB 1.404 39.435 38.487 -0.761 0.000 1.110 74 N HN 0.752 nan 8.380 nan 0.000 0.490 75 T N -0.005 114.311 114.554 -0.396 0.000 3.055 75 T HA -0.024 4.325 4.350 -0.001 0.000 0.265 75 T C 0.784 175.370 174.700 -0.190 0.000 1.111 75 T CA 0.676 62.646 62.100 -0.217 0.000 1.118 75 T CB 0.170 68.950 68.868 -0.148 0.000 0.909 75 T HN 0.371 nan 8.240 nan 0.000 0.501 76 D N 2.195 122.456 120.400 -0.232 0.000 2.137 76 D HA -0.047 4.592 4.640 -0.001 0.000 0.202 76 D C 2.414 178.620 176.300 -0.156 0.000 0.970 76 D CA 1.932 55.833 54.000 -0.165 0.000 0.837 76 D CB -0.359 40.351 40.800 -0.150 0.000 0.981 76 D HN 0.693 nan 8.370 nan 0.000 0.475 77 T N -3.424 111.008 114.554 -0.204 0.000 3.040 77 T HA 0.338 4.687 4.350 -0.001 0.000 0.252 77 T C 1.761 176.354 174.700 -0.178 0.000 1.064 77 T CA 0.892 62.882 62.100 -0.185 0.000 1.110 77 T CB 0.706 69.436 68.868 -0.229 0.000 0.921 77 T HN 0.217 nan 8.240 nan 0.000 0.480 78 G N 1.577 110.261 108.800 -0.194 0.000 2.176 78 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.253 78 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.253 78 G C 0.295 175.098 174.900 -0.161 0.000 0.979 78 G CA -0.044 44.967 45.100 -0.147 0.000 0.641 78 G HN 1.196 nan 8.290 nan 0.000 0.530 79 A N -0.079 122.569 122.820 -0.286 0.000 2.440 79 A HA 0.708 5.027 4.320 -0.001 0.000 0.251 79 A C 0.250 177.758 177.584 -0.127 0.000 1.089 79 A CA 0.385 52.187 52.037 -0.392 0.000 0.779 79 A CB 0.301 18.685 19.000 -1.027 0.000 1.022 79 A HN 0.890 nan 8.150 nan 0.000 0.492 80 I N 2.100 122.760 120.570 0.150 0.000 2.533 80 I HA 0.385 4.555 4.170 -0.001 0.000 0.290 80 I C -0.201 176.172 176.117 0.427 0.000 1.056 80 I CA -0.580 60.904 61.300 0.306 0.000 1.057 80 I CB 2.351 40.440 38.000 0.149 0.000 1.240 80 I HN 0.868 nan 8.210 nan 0.000 0.423 81 K N 5.565 126.183 120.400 0.363 0.000 2.443 81 K HA 0.851 5.170 4.320 -0.001 0.000 0.251 81 K C -1.168 175.445 176.600 0.022 0.000 0.972 81 K CA -1.127 55.232 56.287 0.121 0.000 0.833 81 K CB 2.509 34.930 32.500 -0.132 0.000 1.317 81 K HN 0.464 nan 8.250 nan 0.000 0.441 82 R N 0.175 120.595 120.500 -0.133 0.000 2.795 82 R HA 0.722 5.061 4.340 -0.001 0.000 0.275 82 R C -0.718 175.234 176.300 -0.579 0.000 0.981 82 R CA -1.009 54.866 56.100 -0.375 0.000 0.917 82 R CB 2.388 32.555 30.300 -0.221 0.000 1.202 82 R HN 0.949 nan 8.270 nan 0.000 0.469 83 G N -0.064 108.085 108.800 -1.084 0.000 2.619 83 G HA2 0.372 4.331 3.960 -0.001 0.000 0.305 83 G HA3 0.372 4.331 3.960 -0.001 0.000 0.305 83 G C -1.381 173.278 174.900 -0.403 0.000 1.330 83 G CA -0.497 44.230 45.100 -0.621 0.000 0.789 83 G HN 0.376 nan 8.290 nan 0.000 0.487 84 T N 0.861 115.398 114.554 -0.028 0.000 2.859 84 T HA 0.639 4.989 4.350 -0.001 0.000 0.281 84 T C 0.012 174.837 174.700 0.208 0.000 1.005 84 T CA -0.283 61.865 62.100 0.080 0.000 1.025 84 T CB 1.362 70.241 68.868 0.018 0.000 0.977 84 T HN 0.402 nan 8.240 nan 0.000 0.458 85 L N 2.894 124.208 121.223 0.152 0.000 2.334 85 L HA 0.605 4.944 4.340 -0.001 0.000 0.275 85 L C -0.014 176.928 176.870 0.120 0.000 1.036 85 L CA -0.960 53.945 54.840 0.109 0.000 0.807 85 L CB 1.060 43.135 42.059 0.026 0.000 1.231 85 L HN 0.321 nan 8.230 nan 0.000 0.438 86 M N 3.262 122.940 119.600 0.130 0.000 2.528 86 M HA 0.462 4.941 4.480 -0.001 0.000 0.321 86 M C -2.558 173.797 176.300 0.093 0.000 1.153 86 M CA -2.385 52.986 55.300 0.117 0.000 0.951 86 M CB 1.992 34.626 32.600 0.058 0.000 1.705 86 M HN 0.187 nan 8.290 nan 0.000 0.451 87 P HA 0.405 nan 4.420 nan 0.000 0.276 87 P C -1.224 175.916 177.300 -0.266 0.000 1.230 87 P CA -0.169 62.836 63.100 -0.158 0.000 0.776 87 P CB 0.636 32.320 31.700 -0.027 0.000 0.888 88 M N 1.465 120.761 119.600 -0.507 0.000 2.833 88 M HA 0.561 5.040 4.480 -0.001 0.000 0.270 88 M C -1.973 173.949 176.300 -0.629 0.000 1.209 88 M CA -1.234 53.781 55.300 -0.475 0.000 0.826 88 M CB 1.943 34.320 32.600 -0.372 0.000 1.657 88 M HN 0.048 nan 8.290 nan 0.000 0.492 89 V N 1.139 120.800 119.914 -0.420 0.000 2.604 89 V HA 0.988 5.107 4.120 -0.001 0.000 0.305 89 V C -0.698 175.279 176.094 -0.195 0.000 1.043 89 V CA 0.044 62.132 62.300 -0.354 0.000 0.888 89 V CB 1.621 33.260 31.823 -0.307 0.000 0.995 89 V HN 1.167 nan 8.190 nan 0.000 0.429 90 A N 3.804 126.560 122.820 -0.108 0.000 2.392 90 A HA 0.656 4.976 4.320 -0.001 0.000 0.283 90 A C 0.698 178.239 177.584 -0.072 0.000 1.197 90 A CA 0.172 52.177 52.037 -0.053 0.000 0.895 90 A CB 0.928 19.942 19.000 0.024 0.000 1.400 90 A HN 0.936 nan 8.150 nan 0.000 0.461 91 D N -0.377 119.985 120.400 -0.062 0.000 2.310 91 D HA -0.140 4.499 4.640 -0.001 0.000 0.212 91 D C 0.395 176.660 176.300 -0.059 0.000 0.965 91 D CA 1.412 55.376 54.000 -0.060 0.000 0.879 91 D CB -0.230 40.539 40.800 -0.052 0.000 0.921 91 D HN 0.512 nan 8.370 nan 0.000 0.510 92 D N -0.582 119.783 120.400 -0.058 0.000 2.358 92 D HA 0.313 4.952 4.640 -0.001 0.000 0.224 92 D C 1.110 177.372 176.300 -0.063 0.000 1.123 92 D CA 0.058 54.025 54.000 -0.055 0.000 0.833 92 D CB -0.068 40.700 40.800 -0.053 0.000 0.946 92 D HN 0.332 nan 8.370 nan 0.000 0.505 93 G N 0.959 109.703 108.800 -0.094 0.000 2.566 93 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.599 93 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.599 93 G C -2.987 171.754 174.900 -0.264 0.000 1.292 93 G CA -0.688 44.315 45.100 -0.161 0.000 0.922 93 G HN 0.174 nan 8.290 nan 0.000 0.514 94 P HA 0.357 nan 4.420 nan 0.000 0.278 94 P C -0.507 176.171 177.300 -1.036 0.000 1.238 94 P CA 0.333 62.791 63.100 -1.070 0.000 0.794 94 P CB 1.054 31.648 31.700 -1.844 0.000 0.955 95 H N 0.059 118.622 119.070 -0.845 0.000 2.933 95 H HA 0.383 4.938 4.556 -0.001 0.000 0.310 95 H C -1.506 173.647 175.328 -0.291 0.000 1.351 95 H CA -0.833 54.992 56.048 -0.372 0.000 1.137 95 H CB 0.236 29.927 29.762 -0.118 0.000 1.853 95 H HN 0.223 nan 8.280 nan 0.000 0.539 96 Y N -0.307 120.127 120.300 0.223 0.000 2.341 96 Y HA 0.606 5.155 4.550 -0.002 0.000 0.337 96 Y C 0.788 176.787 175.900 0.166 0.000 1.014 96 Y CA 0.317 58.465 58.100 0.081 0.000 1.111 96 Y CB 2.107 40.560 38.460 -0.011 0.000 1.194 96 Y HN 0.953 nan 8.280 nan 0.000 0.462 97 G N 0.461 109.388 108.800 0.213 0.000 2.682 97 G HA2 0.796 4.755 3.960 -0.001 0.000 0.290 97 G HA3 0.796 4.755 3.960 -0.001 0.000 0.290 97 G C -2.020 172.829 174.900 -0.086 0.000 1.425 97 G CA -0.757 44.374 45.100 0.052 0.000 0.807 97 G HN 0.792 nan 8.290 nan 0.000 0.482 98 A N 0.392 122.962 122.820 -0.416 0.000 2.540 98 A HA 0.698 5.017 4.320 -0.001 0.000 0.297 98 A C -0.938 176.495 177.584 -0.252 0.000 1.056 98 A CA -0.812 51.117 52.037 -0.180 0.000 0.700 98 A CB 1.447 20.403 19.000 -0.074 0.000 1.280 98 A HN 0.506 nan 8.150 nan 0.000 0.398 99 N N 0.816 119.560 118.700 0.073 0.000 2.513 99 N HA 0.525 5.264 4.740 -0.001 0.000 0.268 99 N C -0.655 174.839 175.510 -0.026 0.000 1.180 99 N CA 0.427 53.532 53.050 0.091 0.000 0.948 99 N CB 0.506 39.071 38.487 0.131 0.000 1.083 99 N HN 0.579 nan 8.380 nan 0.000 0.455 100 I N 0.727 121.251 120.570 -0.077 0.000 2.619 100 I HA 0.371 4.540 4.170 -0.001 0.000 0.292 100 I C -0.261 175.783 176.117 -0.122 0.000 1.100 100 I CA -1.178 60.047 61.300 -0.125 0.000 1.043 100 I CB 2.002 39.861 38.000 -0.235 0.000 1.239 100 I HN 0.378 nan 8.210 nan 0.000 0.420 101 A N 6.766 129.519 122.820 -0.113 0.000 2.366 101 A HA 0.622 4.941 4.320 -0.001 0.000 0.272 101 A C 0.315 177.813 177.584 -0.144 0.000 1.135 101 A CA -0.182 51.803 52.037 -0.087 0.000 0.804 101 A CB 0.674 19.643 19.000 -0.052 0.000 1.064 101 A HN 0.746 nan 8.150 nan 0.000 0.499 102 M N 1.119 120.673 119.600 -0.075 0.000 3.119 102 M HA 0.146 4.625 4.480 -0.001 0.000 0.160 102 M C 1.522 177.913 176.300 0.152 0.000 1.675 102 M CA 0.549 55.831 55.300 -0.030 0.000 1.577 102 M CB -1.658 30.816 32.600 -0.211 0.000 0.826 102 M HN 0.788 nan 8.290 nan 0.000 0.549 103 E N 1.169 121.478 120.200 0.183 0.000 2.171 103 E HA -0.155 4.194 4.350 -0.001 0.000 0.197 103 E C 1.600 178.272 176.600 0.120 0.000 0.997 103 E CA 1.354 57.854 56.400 0.167 0.000 0.810 103 E CB -0.244 29.545 29.700 0.148 0.000 0.738 103 E HN 0.371 nan 8.360 nan 0.000 0.467 104 K N 0.832 121.285 120.400 0.089 0.000 2.487 104 K HA -0.013 4.306 4.320 -0.001 0.000 0.192 104 K C 0.176 176.813 176.600 0.062 0.000 1.027 104 K CA 0.073 56.398 56.287 0.064 0.000 1.054 104 K CB 0.142 32.668 32.500 0.043 0.000 0.824 104 K HN 0.118 nan 8.250 nan 0.000 0.510 105 D N 2.594 123.044 120.400 0.083 0.000 2.382 105 D HA -0.057 4.583 4.640 -0.001 0.000 0.259 105 D C 0.922 177.296 176.300 0.122 0.000 1.224 105 D CA 0.265 54.319 54.000 0.089 0.000 0.894 105 D CB 0.958 41.836 40.800 0.130 0.000 1.127 105 D HN 0.202 nan 8.370 nan 0.000 0.487 106 K N 3.298 123.748 120.400 0.084 0.000 2.360 106 K HA -0.136 4.183 4.320 -0.001 0.000 0.201 106 K C 1.287 177.941 176.600 0.090 0.000 1.046 106 K CA 0.777 57.110 56.287 0.075 0.000 0.945 106 K CB 0.192 32.724 32.500 0.052 0.000 0.750 106 K HN 0.224 nan 8.250 nan 0.000 0.464 107 K N 0.872 121.349 120.400 0.129 0.000 2.288 107 K HA 0.001 4.321 4.320 -0.001 0.000 0.201 107 K C 0.685 177.355 176.600 0.118 0.000 1.048 107 K CA 0.569 56.937 56.287 0.135 0.000 0.956 107 K CB -0.209 32.410 32.500 0.199 0.000 0.746 107 K HN 0.483 nan 8.250 nan 0.000 0.461 108 G N -0.833 108.062 108.800 0.158 0.000 2.829 108 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.628 108 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.628 108 G C 0.488 175.383 174.900 -0.008 0.000 1.412 108 G CA -0.251 44.908 45.100 0.099 0.000 0.864 108 G HN 0.495 nan 8.290 nan 0.000 0.544 109 G N -2.253 106.491 108.800 -0.092 0.000 2.175 109 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.244 109 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.244 109 G C 0.461 175.097 174.900 -0.441 0.000 0.982 109 G CA 0.934 45.846 45.100 -0.315 0.000 0.641 109 G HN 1.651 nan 8.290 nan 0.000 0.527 110 F N 2.073 122.090 119.950 0.112 0.000 2.928 110 F HA 0.568 5.095 4.527 -0.001 0.000 0.337 110 F C 1.445 177.387 175.800 0.236 0.000 1.259 110 F CA -0.309 57.809 58.000 0.197 0.000 1.267 110 F CB 0.616 39.687 39.000 0.117 0.000 0.986 110 F HN 0.324 nan 8.300 nan 0.000 0.507 111 G N -0.149 108.857 108.800 0.343 0.000 2.606 111 G HA2 0.442 4.401 3.960 -0.001 0.000 0.262 111 G HA3 0.442 4.401 3.960 -0.001 0.000 0.262 111 G C -0.358 174.812 174.900 0.451 0.000 1.394 111 G CA -0.618 44.685 45.100 0.338 0.000 1.044 111 G HN -0.097 nan 8.290 nan 0.000 0.553 112 V N 0.476 120.543 119.914 0.255 0.000 2.694 112 V HA 0.473 4.592 4.120 -0.001 0.000 0.306 112 V C 1.119 177.337 176.094 0.207 0.000 1.054 112 V CA 1.591 63.982 62.300 0.152 0.000 1.161 112 V CB 0.080 31.885 31.823 -0.030 0.000 0.916 112 V HN 1.423 nan 8.190 nan 0.000 0.490 113 G N 4.613 113.571 108.800 0.262 0.000 2.333 113 G HA2 0.122 4.081 3.960 -0.001 0.000 0.288 113 G HA3 0.122 4.081 3.960 -0.001 0.000 0.288 113 G C -1.425 173.549 174.900 0.124 0.000 1.286 113 G CA -0.891 44.288 45.100 0.133 0.000 0.865 113 G HN 0.502 nan 8.290 nan 0.000 0.506 114 N N -0.013 118.633 118.700 -0.090 0.000 2.438 114 N HA 0.612 5.351 4.740 -0.001 0.000 0.282 114 N C -1.474 173.818 175.510 -0.363 0.000 1.037 114 N CA 0.146 53.120 53.050 -0.126 0.000 0.942 114 N CB 1.544 39.966 38.487 -0.107 0.000 1.136 114 N HN 0.388 nan 8.380 nan 0.000 0.481 115 Y N 0.115 120.195 120.300 -0.366 0.000 2.545 115 Y HA 0.313 4.862 4.550 -0.002 0.000 0.348 115 Y C 0.072 175.876 175.900 -0.160 0.000 1.002 115 Y CA -0.779 57.104 58.100 -0.362 0.000 1.039 115 Y CB 1.888 39.870 38.460 -0.796 0.000 1.271 115 Y HN 0.328 nan 8.280 nan 0.000 0.467 116 E N 2.309 122.586 120.200 0.128 0.000 2.187 116 E HA 0.497 4.846 4.350 -0.001 0.000 0.268 116 E C -1.747 175.015 176.600 0.270 0.000 0.896 116 E CA -0.966 55.541 56.400 0.178 0.000 0.766 116 E CB 2.582 32.334 29.700 0.088 0.000 1.142 116 E HN 0.345 nan 8.360 nan 0.000 0.408 117 L N 2.056 123.451 121.223 0.287 0.000 2.341 117 L HA 0.526 4.865 4.340 -0.001 0.000 0.278 117 L C -1.087 175.814 176.870 0.051 0.000 1.005 117 L CA 0.009 54.966 54.840 0.195 0.000 0.818 117 L CB 2.122 44.244 42.059 0.104 0.000 1.259 117 L HN 0.401 nan 8.230 nan 0.000 0.418 118 T N 4.885 119.437 114.554 -0.003 0.000 2.824 118 T HA 0.590 4.940 4.350 -0.001 0.000 0.282 118 T C -0.924 173.698 174.700 -0.131 0.000 0.993 118 T CA -0.101 61.900 62.100 -0.165 0.000 0.967 118 T CB 0.689 69.419 68.868 -0.229 0.000 0.960 118 T HN 0.216 nan 8.240 nan 0.000 0.441 119 F N 2.146 122.025 119.950 -0.118 0.000 2.421 119 F HA 0.531 5.057 4.527 -0.001 0.000 0.337 119 F C -0.309 175.227 175.800 -0.439 0.000 1.105 119 F CA -1.832 56.085 58.000 -0.139 0.000 1.049 119 F CB 0.761 39.735 39.000 -0.044 0.000 1.139 119 F HN 0.498 nan 8.300 nan 0.000 0.479 120 Y N 3.615 123.959 120.300 0.072 0.000 2.328 120 Y HA 0.613 5.162 4.550 -0.001 0.000 0.333 120 Y C -0.181 175.578 175.900 -0.234 0.000 0.958 120 Y CA -0.612 57.426 58.100 -0.103 0.000 1.167 120 Y CB 1.201 39.631 38.460 -0.051 0.000 1.151 120 Y HN 0.322 nan 8.280 nan 0.000 0.470 121 I N 2.559 122.914 120.570 -0.358 0.000 2.498 121 I HA 0.473 4.642 4.170 -0.001 0.000 0.290 121 I C -0.487 175.521 176.117 -0.181 0.000 1.032 121 I CA -0.495 60.544 61.300 -0.434 0.000 1.073 121 I CB 2.072 39.571 38.000 -0.835 0.000 1.251 121 I HN 0.464 nan 8.210 nan 0.000 0.426 122 S N 3.676 119.361 115.700 -0.025 0.000 2.566 122 S HA 0.432 4.901 4.470 -0.001 0.000 0.298 122 S C -0.531 174.044 174.600 -0.041 0.000 1.083 122 S CA -0.813 57.426 58.200 0.065 0.000 0.978 122 S CB 1.801 64.984 63.200 -0.029 0.000 1.073 122 S HN 0.774 nan 8.310 nan 0.000 0.491 123 N N 1.049 119.550 118.700 -0.332 0.000 2.381 123 N HA 0.294 5.033 4.740 -0.001 0.000 0.254 123 N C -2.459 172.643 175.510 -0.680 0.000 1.264 123 N CA -1.313 51.234 53.050 -0.838 0.000 0.942 123 N CB -0.303 37.400 38.487 -1.308 0.000 1.190 123 N HN 0.104 nan 8.380 nan 0.000 0.495 124 P HA -0.073 nan 4.420 nan 0.000 0.225 124 P C 0.398 177.524 177.300 -0.291 0.000 1.148 124 P CA 1.104 63.843 63.100 -0.601 0.000 0.779 124 P CB 0.102 31.262 31.700 -0.900 0.000 0.780 125 E N -0.037 119.957 120.200 -0.342 0.000 2.204 125 E HA -0.202 4.147 4.350 -0.001 0.000 0.195 125 E C 1.900 178.460 176.600 -0.065 0.000 0.990 125 E CA 0.823 57.166 56.400 -0.095 0.000 0.821 125 E CB -0.294 29.385 29.700 -0.034 0.000 0.750 125 E HN 0.292 nan 8.360 nan 0.000 0.477 126 K N 1.005 121.340 120.400 -0.107 0.000 2.160 126 K HA -0.194 4.125 4.320 -0.001 0.000 0.206 126 K C 1.577 178.166 176.600 -0.018 0.000 1.047 126 K CA 1.305 57.556 56.287 -0.059 0.000 0.930 126 K CB 0.133 32.587 32.500 -0.077 0.000 0.720 126 K HN 0.083 nan 8.250 nan 0.000 0.450 127 Q N -1.308 118.493 119.800 0.001 0.000 2.204 127 Q HA 0.132 4.471 4.340 -0.001 0.000 0.209 127 Q C 0.296 176.342 176.000 0.077 0.000 0.861 127 Q CA 0.357 56.203 55.803 0.072 0.000 0.971 127 Q CB 1.235 30.070 28.738 0.162 0.000 1.095 127 Q HN 0.561 nan 8.270 nan 0.000 0.486 128 G N 1.292 110.112 108.800 0.034 0.000 2.141 128 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.242 128 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.242 128 G C -0.247 174.641 174.900 -0.020 0.000 0.982 128 G CA -0.318 44.789 45.100 0.012 0.000 0.662 128 G HN 0.426 nan 8.290 nan 0.000 0.527 129 F N 2.257 122.093 119.950 -0.190 0.000 2.456 129 F HA 0.564 5.090 4.527 -0.001 0.000 0.358 129 F C 1.045 176.822 175.800 -0.039 0.000 1.095 129 F CA 0.592 58.450 58.000 -0.237 0.000 1.216 129 F CB 0.743 39.531 39.000 -0.353 0.000 1.125 129 F HN 0.214 nan 8.300 nan 0.000 0.549 130 G N 5.154 113.699 108.800 -0.426 0.000 2.531 130 G HA2 0.635 4.594 3.960 -0.001 0.000 0.313 130 G HA3 0.635 4.594 3.960 -0.001 0.000 0.313 130 G C -1.452 173.445 174.900 -0.006 0.000 1.238 130 G CA -1.035 43.985 45.100 -0.132 0.000 0.994 130 G HN 0.884 nan 8.290 nan 0.000 0.493 131 R N -0.989 119.573 120.500 0.103 0.000 2.651 131 R HA 0.347 4.686 4.340 -0.001 0.000 0.278 131 R C -1.136 175.248 176.300 0.141 0.000 1.010 131 R CA -0.865 55.321 56.100 0.143 0.000 0.896 131 R CB 1.062 31.442 30.300 0.134 0.000 1.211 131 R HN 0.664 nan 8.270 nan 0.000 0.456 132 H N 1.424 120.461 119.070 -0.054 0.000 2.815 132 H HA 0.122 4.678 4.556 -0.000 0.000 0.350 132 H C 0.830 176.127 175.328 -0.051 0.000 1.080 132 H CA 0.147 56.162 56.048 -0.055 0.000 1.433 132 H CB 1.966 31.691 29.762 -0.060 0.000 1.432 132 H HN 0.545 nan 8.280 nan 0.000 0.592 133 V N -0.688 119.258 119.914 0.054 0.000 3.330 133 V HA 0.034 4.153 4.120 -0.001 0.000 0.309 133 V C 0.450 176.547 176.094 0.005 0.000 1.481 133 V CA -0.512 61.798 62.300 0.017 0.000 1.068 133 V CB 0.382 32.206 31.823 0.002 0.000 0.935 133 V HN 0.690 nan 8.190 nan 0.000 0.453 134 D N 0.658 121.063 120.400 0.008 0.000 2.360 134 D HA -0.018 4.621 4.640 -0.001 0.000 0.242 134 D C 0.922 177.226 176.300 0.007 0.000 1.184 134 D CA 0.172 54.172 54.000 -0.002 0.000 0.930 134 D CB 2.001 42.794 40.800 -0.011 0.000 1.161 134 D HN 0.368 nan 8.370 nan 0.000 0.447 135 E N -0.117 120.082 120.200 -0.001 0.000 2.110 135 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 135 E C 1.719 178.318 176.600 -0.000 0.000 0.988 135 E CA 1.041 57.439 56.400 -0.003 0.000 0.804 135 E CB 0.132 29.829 29.700 -0.006 0.000 0.745 135 E HN 0.637 nan 8.360 nan 0.000 0.458 136 E N -0.827 119.376 120.200 0.006 0.000 2.076 136 E HA -0.106 4.243 4.350 -0.001 0.000 0.190 136 E C 1.380 177.986 176.600 0.010 0.000 0.979 136 E CA 1.625 58.028 56.400 0.006 0.000 0.807 136 E CB 0.224 29.929 29.700 0.009 0.000 0.761 136 E HN 0.339 nan 8.360 nan 0.000 0.454 137 T N -2.923 111.654 114.554 0.038 0.000 3.091 137 T HA 0.341 4.691 4.350 -0.001 0.000 0.277 137 T C 0.559 175.275 174.700 0.027 0.000 0.996 137 T CA -0.051 62.071 62.100 0.037 0.000 0.897 137 T CB 0.821 69.762 68.868 0.123 0.000 1.109 137 T HN 0.117 nan 8.240 nan 0.000 0.534 138 G N 1.525 110.347 108.800 0.037 0.000 2.572 138 G HA2 0.561 4.520 3.960 -0.001 0.000 0.261 138 G HA3 0.561 4.520 3.960 -0.001 0.000 0.261 138 G C -0.265 174.613 174.900 -0.035 0.000 1.197 138 G CA -0.040 45.078 45.100 0.030 0.000 0.870 138 G HN 0.961 nan 8.290 nan 0.000 0.548 139 V N -1.687 118.192 119.914 -0.057 0.000 3.102 139 V HA 0.959 5.078 4.120 -0.001 0.000 0.312 139 V C 0.668 176.690 176.094 -0.121 0.000 1.135 139 V CA -0.343 61.890 62.300 -0.111 0.000 1.022 139 V CB 1.310 33.028 31.823 -0.175 0.000 1.056 139 V HN 1.148 nan 8.190 nan 0.000 0.436 140 G N 0.448 109.162 108.800 -0.142 0.000 2.621 140 G HA2 0.366 4.325 3.960 -0.001 0.000 0.271 140 G HA3 0.366 4.325 3.960 -0.001 0.000 0.271 140 G C -0.191 174.599 174.900 -0.184 0.000 1.236 140 G CA -0.871 44.155 45.100 -0.123 0.000 0.958 140 G HN 0.948 nan 8.290 nan 0.000 0.512 141 K N -0.798 119.541 120.400 -0.102 0.000 2.469 141 K HA -0.015 4.304 4.320 -0.001 0.000 0.274 141 K C -0.467 176.083 176.600 -0.083 0.000 0.983 141 K CA 0.431 56.682 56.287 -0.060 0.000 0.974 141 K CB 0.657 33.169 32.500 0.019 0.000 0.913 141 K HN 0.469 nan 8.250 nan 0.000 0.493 142 W N 3.087 124.374 121.300 -0.022 0.000 2.202 142 W HA 0.114 4.772 4.660 -0.004 0.000 0.332 142 W C 0.495 176.955 176.519 -0.098 0.000 1.263 142 W CA -0.902 56.371 57.345 -0.119 0.000 1.223 142 W CB 0.228 29.518 29.460 -0.284 0.000 1.128 142 W HN 0.405 nan 8.180 nan 0.000 0.573 143 F N 0.814 120.991 119.950 0.378 0.000 2.629 143 F HA 0.053 4.580 4.527 0.001 0.000 0.369 143 F C 0.712 176.656 175.800 0.239 0.000 1.125 143 F CA -0.797 57.346 58.000 0.237 0.000 1.330 143 F CB 0.147 39.259 39.000 0.186 0.000 1.071 143 F HN 0.277 nan 8.300 nan 0.000 0.595 144 E N 3.069 123.496 120.200 0.378 0.000 2.404 144 E HA 0.156 4.505 4.350 -0.001 0.000 0.261 144 E C -2.212 174.692 176.600 0.507 0.000 1.074 144 E CA -1.620 54.966 56.400 0.311 0.000 0.917 144 E CB -0.046 29.785 29.700 0.218 0.000 0.965 144 E HN 0.417 nan 8.360 nan 0.000 0.433 145 P HA -0.036 nan 4.420 nan 0.000 0.264 145 P C -0.701 176.823 177.300 0.373 0.000 1.183 145 P CA 0.642 63.937 63.100 0.326 0.000 0.763 145 P CB 0.103 31.901 31.700 0.162 0.000 0.807 146 F N 0.337 120.381 119.950 0.156 0.000 2.664 146 F HA 0.776 5.302 4.527 -0.002 0.000 0.317 146 F C -0.858 174.964 175.800 0.036 0.000 1.108 146 F CA -1.463 56.579 58.000 0.070 0.000 0.957 146 F CB 1.691 40.687 39.000 -0.007 0.000 1.365 146 F HN 0.210 nan 8.300 nan 0.000 0.475 147 K N 1.087 121.552 120.400 0.108 0.000 2.385 147 K HA 0.861 5.180 4.320 -0.001 0.000 0.248 147 K C -1.673 174.940 176.600 0.021 0.000 0.955 147 K CA -0.988 55.217 56.287 -0.138 0.000 0.816 147 K CB 2.627 34.931 32.500 -0.325 0.000 1.250 147 K HN 0.972 nan 8.250 nan 0.000 0.434 148 V N -1.634 118.227 119.914 -0.089 0.000 2.876 148 V HA 0.572 4.691 4.120 -0.001 0.000 0.312 148 V C -1.463 174.440 176.094 -0.318 0.000 1.085 148 V CA -0.829 61.392 62.300 -0.133 0.000 0.945 148 V CB 1.889 33.694 31.823 -0.030 0.000 1.017 148 V HN 0.856 nan 8.190 nan 0.000 0.428 149 D N 1.892 122.026 120.400 -0.442 0.000 2.481 149 D HA 0.651 5.290 4.640 -0.001 0.000 0.244 149 D C -1.465 174.492 176.300 -0.572 0.000 1.057 149 D CA 0.073 53.858 54.000 -0.358 0.000 0.848 149 D CB 2.439 43.129 40.800 -0.184 0.000 1.388 149 D HN 0.669 nan 8.370 nan 0.000 0.475 150 Y N -0.004 120.248 120.300 -0.080 0.000 2.545 150 Y HA 0.409 4.958 4.550 -0.002 0.000 0.348 150 Y C 0.311 176.272 175.900 0.102 0.000 1.002 150 Y CA -0.896 57.198 58.100 -0.011 0.000 1.039 150 Y CB 2.195 40.611 38.460 -0.074 0.000 1.271 150 Y HN -0.121 nan 8.280 nan 0.000 0.467 151 K N 2.647 123.224 120.400 0.295 0.000 2.324 151 K HA 0.693 5.013 4.320 -0.001 0.000 0.253 151 K C -1.592 175.252 176.600 0.406 0.000 0.932 151 K CA -0.732 55.725 56.287 0.284 0.000 0.799 151 K CB 2.154 34.741 32.500 0.144 0.000 1.154 151 K HN 0.570 nan 8.250 nan 0.000 0.425 152 F N -0.760 119.288 119.950 0.163 0.000 2.713 152 F HA 0.519 5.045 4.527 -0.001 0.000 0.311 152 F C -1.528 174.406 175.800 0.223 0.000 1.141 152 F CA -1.336 56.768 58.000 0.173 0.000 0.939 152 F CB 1.196 40.299 39.000 0.171 0.000 1.325 152 F HN 0.210 nan 8.300 nan 0.000 0.453 153 K N 1.873 122.405 120.400 0.220 0.000 2.240 153 K HA 0.379 4.699 4.320 -0.001 0.000 0.271 153 K C -1.889 174.881 176.600 0.282 0.000 1.018 153 K CA -0.655 55.709 56.287 0.127 0.000 0.874 153 K CB 0.772 33.351 32.500 0.132 0.000 1.098 153 K HN 0.719 nan 8.250 nan 0.000 0.458 154 Y N 3.868 124.165 120.300 -0.005 0.000 2.383 154 Y HA 0.145 4.694 4.550 -0.001 0.000 0.344 154 Y C 0.576 176.535 175.900 0.098 0.000 0.986 154 Y CA -0.252 57.875 58.100 0.045 0.000 1.175 154 Y CB 1.045 39.307 38.460 -0.329 0.000 1.152 154 Y HN 0.751 nan 8.280 nan 0.000 0.511 155 T N 1.790 116.186 114.554 -0.262 0.000 3.105 155 T HA 0.582 4.931 4.350 -0.001 0.000 0.253 155 T C 0.587 175.017 174.700 -0.451 0.000 1.047 155 T CA 0.139 62.092 62.100 -0.246 0.000 0.944 155 T CB -0.593 68.252 68.868 -0.039 0.000 1.016 155 T HN 1.272 nan 8.240 nan 0.000 0.544 156 G N 0.649 108.788 108.800 -1.101 0.000 2.459 156 G HA2 0.138 4.098 3.960 -0.001 0.000 0.685 156 G HA3 0.138 4.098 3.960 -0.001 0.000 0.685 156 G C -0.473 174.254 174.900 -0.288 0.000 1.303 156 G CA -0.571 44.082 45.100 -0.745 0.000 0.907 156 G HN 0.456 nan 8.290 nan 0.000 0.632 157 T N 1.327 115.885 114.554 0.006 0.000 2.867 157 T HA 0.500 4.850 4.350 -0.001 0.000 0.297 157 T C -0.442 174.328 174.700 0.116 0.000 0.989 157 T CA -0.053 62.146 62.100 0.165 0.000 1.159 157 T CB 0.784 69.740 68.868 0.145 0.000 0.928 157 T HN 0.479 nan 8.240 nan 0.000 0.538 158 P HA 0.174 nan 4.420 nan 0.000 0.261 158 P C 0.160 177.505 177.300 0.075 0.000 1.352 158 P CA -0.159 63.009 63.100 0.114 0.000 0.891 158 P CB -0.025 31.762 31.700 0.145 0.000 1.383 159 K N 0.000 120.445 120.400 0.076 0.000 2.780 159 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 159 K CA 0.000 56.317 56.287 0.050 0.000 0.838 159 K CB 0.000 32.531 32.500 0.051 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543