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 3lzl_1_B 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 3.962 3.960 0.003 0.000 0.244 2 G C 0.000 174.827 174.900 -0.122 0.000 0.946 2 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 3 E N -0.090 120.030 120.200 -0.134 0.000 2.316 3 E HA 0.435 4.787 4.350 0.003 0.000 0.275 3 E C -0.622 175.826 176.600 -0.253 0.000 1.029 3 E CA -0.206 56.081 56.400 -0.187 0.000 0.871 3 E CB 2.073 31.686 29.700 -0.146 0.000 1.022 3 E HN 0.208 nan 8.360 nan 0.000 0.418 4 V N 6.145 125.797 119.914 -0.438 0.000 2.370 4 V HA 0.241 4.363 4.120 0.003 0.000 0.283 4 V C -1.998 173.869 176.094 -0.378 0.000 1.023 4 V CA -2.002 60.009 62.300 -0.482 0.000 0.857 4 V CB 1.099 32.386 31.823 -0.893 0.000 0.985 4 V HN 0.595 nan 8.190 nan 0.000 0.443 5 P HA 0.329 nan 4.420 nan 0.000 0.275 5 P C -0.679 176.537 177.300 -0.141 0.000 1.227 5 P CA -0.060 62.949 63.100 -0.151 0.000 0.781 5 P CB 1.113 32.766 31.700 -0.079 0.000 0.906 6 I N 2.280 122.715 120.570 -0.226 0.000 2.328 6 I HA 0.392 4.564 4.170 0.003 0.000 0.287 6 I C 1.291 177.337 176.117 -0.117 0.000 1.012 6 I CA 0.046 61.169 61.300 -0.295 0.000 1.195 6 I CB 0.648 38.224 38.000 -0.705 0.000 1.350 6 I HN 0.640 nan 8.210 nan 0.000 0.464 7 G N 6.288 115.145 108.800 0.095 0.000 2.578 7 G HA2 -0.208 3.754 3.960 0.003 0.000 0.275 7 G HA3 -0.208 3.754 3.960 0.003 0.000 0.275 7 G C -0.601 174.403 174.900 0.174 0.000 1.271 7 G CA -0.465 44.763 45.100 0.214 0.000 0.941 7 G HN 0.580 nan 8.290 nan 0.000 0.564 8 D N 1.987 122.515 120.400 0.213 0.000 2.198 8 D HA 0.547 5.188 4.640 0.003 0.000 0.247 8 D C -2.054 174.381 176.300 0.225 0.000 1.010 8 D CA -0.772 53.320 54.000 0.154 0.000 0.880 8 D CB 1.713 42.568 40.800 0.093 0.000 1.209 8 D HN 0.320 nan 8.370 nan 0.000 0.451 9 P HA 0.082 nan 4.420 nan 0.000 0.271 9 P C -0.538 176.845 177.300 0.139 0.000 1.216 9 P CA -0.362 62.859 63.100 0.202 0.000 0.776 9 P CB 0.983 32.768 31.700 0.141 0.000 0.881 10 K N 2.491 122.975 120.400 0.139 0.000 2.138 10 K HA 0.363 4.685 4.320 0.003 0.000 0.263 10 K C 0.155 176.797 176.600 0.070 0.000 0.965 10 K CA -0.541 55.784 56.287 0.063 0.000 0.868 10 K CB 1.618 34.128 32.500 0.016 0.000 1.083 10 K HN 0.469 nan 8.250 nan 0.000 0.443 11 E N 3.076 123.296 120.200 0.033 0.000 2.092 11 E HA 0.409 4.761 4.350 0.003 0.000 0.271 11 E C -0.688 175.894 176.600 -0.030 0.000 0.919 11 E CA -0.380 56.031 56.400 0.019 0.000 0.760 11 E CB 0.889 30.600 29.700 0.018 0.000 1.106 11 E HN 0.285 nan 8.360 nan 0.000 0.408 12 L N 2.574 123.756 121.223 -0.069 0.000 2.505 12 L HA 0.357 4.699 4.340 0.003 0.000 0.259 12 L C -0.042 176.654 176.870 -0.289 0.000 0.952 12 L CA -1.037 53.681 54.840 -0.202 0.000 0.840 12 L CB 1.866 43.754 42.059 -0.285 0.000 1.358 12 L HN 0.421 nan 8.230 nan 0.000 0.409 13 N N 1.954 120.468 118.700 -0.309 0.000 2.735 13 N HA -0.196 4.546 4.740 0.003 0.000 0.248 13 N C 0.853 176.311 175.510 -0.087 0.000 1.083 13 N CA 1.398 54.278 53.050 -0.285 0.000 0.703 13 N CB -0.738 37.315 38.487 -0.724 0.000 1.005 13 N HN 1.166 nan 8.380 nan 0.000 0.550 14 G N -1.325 107.452 108.800 -0.038 0.000 2.153 14 G HA2 -0.323 3.639 3.960 0.003 0.000 0.252 14 G HA3 -0.323 3.639 3.960 0.003 0.000 0.252 14 G C 0.006 174.938 174.900 0.053 0.000 0.994 14 G CA 0.864 45.984 45.100 0.033 0.000 0.698 14 G HN 0.457 nan 8.290 nan 0.000 0.521 15 M N -0.522 119.089 119.600 0.020 0.000 2.501 15 M HA 0.463 4.945 4.480 0.003 0.000 0.293 15 M C -0.331 176.012 176.300 0.073 0.000 1.192 15 M CA -0.725 54.608 55.300 0.055 0.000 0.886 15 M CB 2.482 35.098 32.600 0.027 0.000 1.710 15 M HN 0.190 nan 8.290 nan 0.000 0.457 16 E N 2.671 122.946 120.200 0.125 0.000 2.200 16 E HA 0.531 4.882 4.350 0.003 0.000 0.283 16 E C -1.565 175.146 176.600 0.186 0.000 1.015 16 E CA -0.347 56.141 56.400 0.146 0.000 0.819 16 E CB 0.917 30.713 29.700 0.161 0.000 1.081 16 E HN 0.578 nan 8.360 nan 0.000 0.397 17 I N 4.259 124.948 120.570 0.199 0.000 2.495 17 I HA 0.406 4.578 4.170 0.003 0.000 0.277 17 I C -0.398 175.919 176.117 0.334 0.000 1.045 17 I CA -0.460 60.995 61.300 0.258 0.000 1.135 17 I CB 1.529 39.695 38.000 0.278 0.000 1.241 17 I HN 0.459 nan 8.210 nan 0.000 0.469 18 A N 4.539 127.530 122.820 0.284 0.000 2.330 18 A HA 0.978 5.300 4.320 0.003 0.000 0.329 18 A C -0.539 177.110 177.584 0.109 0.000 1.135 18 A CA -0.564 51.595 52.037 0.204 0.000 0.817 18 A CB 1.555 20.636 19.000 0.135 0.000 1.269 18 A HN 0.706 nan 8.150 nan 0.000 0.469 19 A N 0.329 123.040 122.820 -0.182 0.000 2.386 19 A HA 0.796 5.118 4.320 0.003 0.000 0.311 19 A C -0.394 177.031 177.584 -0.266 0.000 1.068 19 A CA -0.046 51.813 52.037 -0.296 0.000 0.743 19 A CB 1.208 19.663 19.000 -0.909 0.000 1.258 19 A HN 2.304 nan 8.150 nan 0.000 0.429 20 V N -0.539 119.263 119.914 -0.187 0.000 3.159 20 V HA 0.913 5.035 4.120 0.003 0.000 0.308 20 V C -1.090 174.938 176.094 -0.111 0.000 1.190 20 V CA -0.944 61.245 62.300 -0.185 0.000 1.037 20 V CB 1.270 33.000 31.823 -0.156 0.000 1.060 20 V HN 1.517 nan 8.190 nan 0.000 0.437 21 Y N 1.611 121.787 120.300 -0.207 0.000 2.536 21 Y HA 0.954 5.505 4.550 0.003 0.000 0.347 21 Y C -1.488 174.376 175.900 -0.059 0.000 1.000 21 Y CA -1.313 56.702 58.100 -0.142 0.000 1.051 21 Y CB 1.719 40.084 38.460 -0.159 0.000 1.259 21 Y HN 0.663 nan 8.280 nan 0.000 0.468 22 L N 2.046 123.335 121.223 0.110 0.000 2.183 22 L HA 0.436 4.778 4.340 0.003 0.000 0.253 22 L C -0.294 176.669 176.870 0.155 0.000 1.048 22 L CA -1.376 53.493 54.840 0.047 0.000 0.890 22 L CB 0.923 42.995 42.059 0.022 0.000 1.476 22 L HN 0.803 nan 8.230 nan 0.000 0.455 23 Q N 0.121 119.971 119.800 0.084 0.000 2.524 23 Q HA 0.267 4.609 4.340 0.003 0.000 0.246 23 Q C -2.561 173.486 176.000 0.079 0.000 1.063 23 Q CA -1.426 54.429 55.803 0.087 0.000 0.945 23 Q CB -0.391 28.369 28.738 0.037 0.000 1.292 23 Q HN 0.256 nan 8.270 nan 0.000 0.518 24 P HA 0.118 nan 4.420 nan 0.000 0.266 24 P C -0.678 176.604 177.300 -0.031 0.000 1.195 24 P CA 0.214 63.346 63.100 0.053 0.000 0.768 24 P CB 0.395 32.123 31.700 0.046 0.000 0.838 25 I N 1.981 122.485 120.570 -0.112 0.000 2.433 25 I HA 0.254 4.426 4.170 0.003 0.000 0.292 25 I C 0.548 176.589 176.117 -0.126 0.000 1.001 25 I CA -0.964 60.209 61.300 -0.212 0.000 1.119 25 I CB 1.403 39.074 38.000 -0.547 0.000 1.289 25 I HN 0.304 nan 8.210 nan 0.000 0.438 26 E N 6.328 126.475 120.200 -0.088 0.000 2.299 26 E HA 0.214 4.566 4.350 0.003 0.000 0.272 26 E C -0.739 175.823 176.600 -0.064 0.000 1.043 26 E CA 0.069 56.435 56.400 -0.056 0.000 0.895 26 E CB 0.430 30.105 29.700 -0.043 0.000 1.011 26 E HN 0.226 nan 8.360 nan 0.000 0.432 27 M N 3.129 122.704 119.600 -0.041 0.000 2.508 27 M HA 0.417 4.898 4.480 0.003 0.000 0.327 27 M C -0.205 176.078 176.300 -0.027 0.000 1.160 27 M CA -0.633 54.646 55.300 -0.035 0.000 0.980 27 M CB 1.621 34.217 32.600 -0.007 0.000 1.693 27 M HN 0.372 nan 8.290 nan 0.000 0.452 28 E N 2.598 122.778 120.200 -0.034 0.000 2.244 28 E HA 0.611 4.962 4.350 0.003 0.000 0.266 28 E C -2.244 174.338 176.600 -0.030 0.000 0.914 28 E CA -1.503 54.880 56.400 -0.028 0.000 0.794 28 E CB 1.532 31.213 29.700 -0.031 0.000 1.210 28 E HN 0.398 nan 8.360 nan 0.000 0.414 29 P HA 0.220 nan 4.420 nan 0.000 0.272 29 P C -0.442 176.853 177.300 -0.009 0.000 1.223 29 P CA -0.299 62.792 63.100 -0.015 0.000 0.784 29 P CB 0.769 32.463 31.700 -0.011 0.000 0.923 30 R N 0.265 120.761 120.500 -0.008 0.000 2.623 30 R HA 0.355 4.697 4.340 0.003 0.000 0.271 30 R C 1.441 177.742 176.300 0.000 0.000 1.043 30 R CA 1.086 57.184 56.100 -0.004 0.000 1.083 30 R CB -0.404 29.893 30.300 -0.004 0.000 0.974 30 R HN 0.875 nan 8.270 nan 0.000 0.436 31 G N 2.145 110.948 108.800 0.004 0.000 2.199 31 G HA2 -0.316 3.646 3.960 0.003 0.000 0.254 31 G HA3 -0.316 3.646 3.960 0.003 0.000 0.254 31 G C 0.714 175.620 174.900 0.010 0.000 0.982 31 G CA 0.241 45.345 45.100 0.007 0.000 0.632 31 G HN 0.661 nan 8.290 nan 0.000 0.529 32 I N 0.172 120.747 120.570 0.009 0.000 2.614 32 I HA 0.149 4.321 4.170 0.003 0.000 0.258 32 I C 0.847 176.978 176.117 0.023 0.000 1.189 32 I CA 1.704 63.011 61.300 0.013 0.000 1.462 32 I CB 0.133 38.137 38.000 0.006 0.000 1.092 32 I HN 0.318 nan 8.210 nan 0.000 0.442 33 D N -1.463 118.953 120.400 0.027 0.000 2.615 33 D HA 0.231 4.873 4.640 0.003 0.000 0.267 33 D C -1.243 175.077 176.300 0.034 0.000 1.236 33 D CA -0.662 53.362 54.000 0.040 0.000 0.839 33 D CB 1.298 42.136 40.800 0.063 0.000 1.380 33 D HN -0.154 nan 8.370 nan 0.000 0.433 34 L N 1.593 122.839 121.223 0.037 0.000 2.615 34 L HA 0.381 4.723 4.340 0.003 0.000 0.284 34 L C -0.002 176.886 176.870 0.030 0.000 1.237 34 L CA 0.268 55.125 54.840 0.029 0.000 0.905 34 L CB -0.241 41.833 42.059 0.025 0.000 1.149 34 L HN 0.472 nan 8.230 nan 0.000 0.499 35 A N 4.791 127.623 122.820 0.020 0.000 2.531 35 A HA 0.412 4.734 4.320 0.003 0.000 0.236 35 A C 1.478 179.073 177.584 0.019 0.000 1.062 35 A CA 0.359 52.406 52.037 0.016 0.000 0.760 35 A CB -0.016 18.991 19.000 0.011 0.000 0.995 35 A HN 1.277 nan 8.150 nan 0.000 0.501 36 A N 2.184 125.012 122.820 0.015 0.000 1.917 36 A HA -0.156 4.166 4.320 0.003 0.000 0.219 36 A C 2.447 180.041 177.584 0.017 0.000 1.182 36 A CA 2.617 54.662 52.037 0.015 0.000 0.633 36 A CB -1.137 17.862 19.000 -0.002 0.000 0.819 36 A HN 1.815 nan 8.150 nan 0.000 0.448 37 S N -0.487 115.220 115.700 0.013 0.000 2.447 37 S HA 0.015 4.487 4.470 0.003 0.000 0.233 37 S C 1.448 176.059 174.600 0.018 0.000 1.006 37 S CA 1.306 59.515 58.200 0.014 0.000 0.957 37 S CB -0.486 62.721 63.200 0.011 0.000 0.773 37 S HN 0.431 nan 8.310 nan 0.000 0.507 38 L N 0.943 122.176 121.223 0.017 0.000 2.611 38 L HA 0.474 4.816 4.340 0.003 0.000 0.229 38 L C 0.963 177.841 176.870 0.015 0.000 1.137 38 L CA -0.022 54.828 54.840 0.016 0.000 0.901 38 L CB -0.193 41.874 42.059 0.013 0.000 1.098 38 L HN 0.409 nan 8.230 nan 0.000 0.456 39 A N -1.036 121.795 122.820 0.019 0.000 2.350 39 A HA 0.491 4.813 4.320 0.003 0.000 0.318 39 A C -0.121 177.480 177.584 0.029 0.000 1.132 39 A CA -0.521 51.525 52.037 0.015 0.000 0.811 39 A CB 1.184 20.198 19.000 0.024 0.000 1.313 39 A HN 0.053 nan 8.150 nan 0.000 0.454 40 D N -0.692 119.720 120.400 0.021 0.000 2.469 40 D HA 0.194 4.836 4.640 0.003 0.000 0.240 40 D C 0.353 176.705 176.300 0.087 0.000 1.087 40 D CA 0.963 55.000 54.000 0.063 0.000 0.876 40 D CB 0.659 41.508 40.800 0.081 0.000 1.160 40 D HN 0.642 nan 8.370 nan 0.000 0.497 41 I N -2.078 118.510 120.570 0.030 0.000 3.095 41 I HA 0.511 4.683 4.170 0.003 0.000 0.310 41 I C -1.327 174.844 176.117 0.090 0.000 1.196 41 I CA -0.988 60.361 61.300 0.081 0.000 0.985 41 I CB 2.872 40.857 38.000 -0.026 0.000 1.250 41 I HN -0.326 nan 8.210 nan 0.000 0.446 42 H N 3.343 122.428 119.070 0.024 0.000 2.587 42 H HA 0.624 5.181 4.556 0.002 0.000 0.325 42 H C -1.564 173.751 175.328 -0.020 0.000 1.012 42 H CA -0.522 55.519 56.048 -0.012 0.000 1.213 42 H CB 1.552 31.311 29.762 -0.005 0.000 1.431 42 H HN 0.672 nan 8.280 nan 0.000 0.492 43 L N 4.614 125.637 121.223 -0.333 0.000 2.292 43 L HA 0.406 4.748 4.340 0.003 0.000 0.284 43 L C -0.700 175.966 176.870 -0.339 0.000 1.065 43 L CA 0.075 54.744 54.840 -0.285 0.000 0.806 43 L CB 0.911 42.753 42.059 -0.363 0.000 1.175 43 L HN 0.748 nan 8.230 nan 0.000 0.431 44 E N 3.753 123.845 120.200 -0.180 0.000 2.266 44 E HA 0.719 5.071 4.350 0.003 0.000 0.268 44 E C -1.326 175.270 176.600 -0.007 0.000 0.879 44 E CA -1.095 55.233 56.400 -0.121 0.000 0.762 44 E CB 1.952 31.528 29.700 -0.208 0.000 1.199 44 E HN 0.729 nan 8.360 nan 0.000 0.422 45 A N 2.682 125.512 122.820 0.017 0.000 2.303 45 A HA 0.410 4.731 4.320 0.003 0.000 0.320 45 A C -0.976 176.719 177.584 0.184 0.000 1.192 45 A CA -0.755 51.298 52.037 0.027 0.000 0.821 45 A CB 0.655 19.405 19.000 -0.416 0.000 1.188 45 A HN 0.483 nan 8.150 nan 0.000 0.492 46 D N 2.503 123.025 120.400 0.203 0.000 2.392 46 D HA 0.499 5.141 4.640 0.003 0.000 0.228 46 D C -0.689 175.786 176.300 0.291 0.000 1.074 46 D CA 0.409 54.580 54.000 0.285 0.000 0.838 46 D CB 1.143 42.096 40.800 0.256 0.000 1.067 46 D HN 0.429 nan 8.370 nan 0.000 0.511 47 I N 2.737 123.422 120.570 0.191 0.000 2.468 47 I HA 0.263 4.435 4.170 0.003 0.000 0.284 47 I C -0.686 175.316 176.117 -0.192 0.000 1.038 47 I CA -0.606 60.740 61.300 0.077 0.000 1.083 47 I CB 1.314 39.329 38.000 0.026 0.000 1.223 47 I HN 0.221 nan 8.210 nan 0.000 0.443 48 H N 3.248 122.417 119.070 0.165 0.000 2.865 48 H HA 0.678 5.236 4.556 0.003 0.000 0.372 48 H C -0.149 175.259 175.328 0.133 0.000 1.173 48 H CA -0.648 55.506 56.048 0.177 0.000 1.147 48 H CB 1.829 31.720 29.762 0.214 0.000 1.805 48 H HN 0.675 nan 8.280 nan 0.000 0.553 49 A N 2.446 125.431 122.820 0.275 0.000 2.477 49 A HA 0.329 4.651 4.320 0.003 0.000 0.246 49 A C -0.040 177.659 177.584 0.191 0.000 1.078 49 A CA -0.347 51.819 52.037 0.215 0.000 0.770 49 A CB -0.204 18.962 19.000 0.278 0.000 1.011 49 A HN 0.574 nan 8.150 nan 0.000 0.494 50 L N 1.461 122.766 121.223 0.136 0.000 2.475 50 L HA 0.264 4.606 4.340 0.003 0.000 0.253 50 L C 1.119 178.041 176.870 0.086 0.000 1.198 50 L CA -0.583 54.317 54.840 0.100 0.000 0.814 50 L CB 0.342 42.443 42.059 0.070 0.000 1.134 50 L HN 0.779 nan 8.230 nan 0.000 0.478 51 K N 1.192 121.629 120.400 0.062 0.000 2.518 51 K HA -0.090 4.232 4.320 0.003 0.000 0.276 51 K C 0.102 176.724 176.600 0.036 0.000 0.974 51 K CA 0.173 56.485 56.287 0.042 0.000 0.986 51 K CB 0.148 32.666 32.500 0.030 0.000 0.901 51 K HN 0.671 nan 8.250 nan 0.000 0.497 52 N N 1.557 120.272 118.700 0.024 0.000 2.747 52 N HA -0.269 4.473 4.740 0.003 0.000 0.249 52 N C -0.726 174.800 175.510 0.027 0.000 1.107 52 N CA 0.677 53.737 53.050 0.016 0.000 0.707 52 N CB -1.583 36.910 38.487 0.010 0.000 1.054 52 N HN 0.748 nan 8.380 nan 0.000 0.555 53 N N 1.748 120.478 118.700 0.050 0.000 2.412 53 N HA 0.007 4.748 4.740 0.003 0.000 0.258 53 N C -1.158 174.379 175.510 0.045 0.000 1.236 53 N CA -0.489 52.608 53.050 0.078 0.000 0.882 53 N CB 0.911 39.489 38.487 0.152 0.000 1.066 53 N HN 0.097 nan 8.380 nan 0.000 0.465 54 P HA 0.069 nan 4.420 nan 0.000 0.249 54 P C -0.481 176.768 177.300 -0.085 0.000 1.229 54 P CA 0.701 63.790 63.100 -0.019 0.000 0.788 54 P CB 0.136 31.830 31.700 -0.010 0.000 1.072 55 N N -0.392 118.259 118.700 -0.081 0.000 2.234 55 N HA 0.301 5.043 4.740 0.003 0.000 0.227 55 N C 0.986 176.452 175.510 -0.074 0.000 1.151 55 N CA 0.436 53.334 53.050 -0.253 0.000 0.865 55 N CB 0.344 38.460 38.487 -0.620 0.000 1.066 55 N HN 0.031 nan 8.380 nan 0.000 0.515 56 G N 0.265 109.042 108.800 -0.038 0.000 2.176 56 G HA2 -0.287 3.674 3.960 0.003 0.000 0.253 56 G HA3 -0.287 3.674 3.960 0.003 0.000 0.253 56 G C -0.173 174.634 174.900 -0.154 0.000 0.979 56 G CA -0.418 44.615 45.100 -0.112 0.000 0.641 56 G HN 0.249 nan 8.290 nan 0.000 0.530 57 F N 2.303 122.259 119.950 0.009 0.000 2.438 57 F HA 0.478 5.007 4.527 0.003 0.000 0.356 57 F C -1.390 174.360 175.800 -0.084 0.000 1.099 57 F CA -2.078 55.941 58.000 0.032 0.000 1.185 57 F CB 1.026 40.127 39.000 0.168 0.000 1.115 57 F HN -0.132 nan 8.300 nan 0.000 0.526 58 P HA -0.045 nan 4.420 nan 0.000 0.269 58 P C -0.404 176.859 177.300 -0.062 0.000 1.209 58 P CA -0.293 62.633 63.100 -0.291 0.000 0.776 58 P CB 0.445 31.679 31.700 -0.777 0.000 0.876 59 E N 1.544 121.746 120.200 0.003 0.000 2.529 59 E HA 0.087 4.439 4.350 0.003 0.000 0.259 59 E C 1.132 177.832 176.600 0.166 0.000 0.966 59 E CA 1.070 57.525 56.400 0.092 0.000 0.937 59 E CB -0.537 29.199 29.700 0.060 0.000 0.923 59 E HN 0.755 nan 8.360 nan 0.000 0.468 60 G N 3.889 112.837 108.800 0.247 0.000 2.268 60 G HA2 -0.290 3.672 3.960 0.003 0.000 0.240 60 G HA3 -0.290 3.672 3.960 0.003 0.000 0.240 60 G C 0.007 175.228 174.900 0.534 0.000 1.010 60 G CA 0.004 45.288 45.100 0.306 0.000 0.618 60 G HN 0.501 nan 8.290 nan 0.000 0.516 61 F N 0.623 120.760 119.950 0.312 0.000 2.563 61 F HA 0.507 5.036 4.527 0.004 0.000 0.363 61 F C 0.971 177.025 175.800 0.423 0.000 1.123 61 F CA -1.478 56.751 58.000 0.382 0.000 1.307 61 F CB 0.241 39.495 39.000 0.425 0.000 1.115 61 F HN 0.239 nan 8.300 nan 0.000 0.592 62 W N 5.910 127.355 121.300 0.242 0.000 2.223 62 W HA 0.182 4.843 4.660 0.002 0.000 0.334 62 W C -0.570 175.905 176.519 -0.074 0.000 1.334 62 W CA -0.979 56.313 57.345 -0.088 0.000 1.246 62 W CB 0.346 29.710 29.460 -0.159 0.000 1.184 62 W HN 0.161 nan 8.180 nan 0.000 0.563 63 M N 9.937 129.092 119.600 -0.742 0.000 2.135 63 M HA 0.202 4.684 4.480 0.003 0.000 0.345 63 M C -2.041 173.504 176.300 -1.258 0.000 1.340 63 M CA -2.176 52.604 55.300 -0.866 0.000 1.162 63 M CB -0.082 32.188 32.600 -0.551 0.000 1.570 63 M HN 0.218 nan 8.290 nan 0.000 0.454 64 P HA 0.299 nan 4.420 nan 0.000 0.283 64 P C -0.733 176.266 177.300 -0.502 0.000 1.278 64 P CA -0.281 62.185 63.100 -1.057 0.000 0.834 64 P CB 0.905 32.306 31.700 -0.497 0.000 1.150 65 Y N -3.338 116.741 120.300 -0.367 0.000 4.409 65 Y HA -0.229 4.323 4.550 0.003 0.000 0.228 65 Y C 0.557 176.291 175.900 -0.277 0.000 1.108 65 Y CA 0.138 58.094 58.100 -0.239 0.000 1.955 65 Y CB -2.473 35.819 38.460 -0.280 0.000 1.615 65 Y HN 0.198 nan 8.280 nan 0.000 0.665 66 L N 0.383 121.490 121.223 -0.193 0.000 2.417 66 L HA 0.291 4.633 4.340 0.003 0.000 0.268 66 L C 0.869 177.566 176.870 -0.290 0.000 1.158 66 L CA 0.007 54.654 54.840 -0.321 0.000 0.819 66 L CB 0.776 42.523 42.059 -0.519 0.000 1.112 66 L HN 0.035 nan 8.230 nan 0.000 0.458 67 T N 3.983 118.395 114.554 -0.236 0.000 2.733 67 T HA 0.548 4.900 4.350 0.003 0.000 0.294 67 T C -0.064 174.494 174.700 -0.238 0.000 0.956 67 T CA -0.144 61.845 62.100 -0.184 0.000 0.987 67 T CB 0.377 69.180 68.868 -0.108 0.000 0.920 67 T HN 0.271 nan 8.240 nan 0.000 0.470 68 I N 3.030 123.439 120.570 -0.267 0.000 2.448 68 I HA 0.529 4.701 4.170 0.003 0.000 0.281 68 I C 0.249 176.312 176.117 -0.089 0.000 1.027 68 I CA -0.970 60.163 61.300 -0.278 0.000 1.111 68 I CB 1.287 38.962 38.000 -0.542 0.000 1.236 68 I HN 0.613 nan 8.210 nan 0.000 0.452 69 A N 6.417 129.254 122.820 0.029 0.000 2.303 69 A HA 0.776 5.098 4.320 0.003 0.000 0.317 69 A C -1.017 176.770 177.584 0.339 0.000 1.149 69 A CA -0.263 51.835 52.037 0.102 0.000 0.822 69 A CB 0.687 19.707 19.000 0.032 0.000 1.131 69 A HN 0.687 nan 8.150 nan 0.000 0.493 70 Y N -0.777 119.676 120.300 0.255 0.000 2.524 70 Y HA 0.789 5.339 4.550 0.001 0.000 0.344 70 Y C -0.491 175.594 175.900 0.309 0.000 1.012 70 Y CA -1.118 57.198 58.100 0.360 0.000 1.068 70 Y CB 1.460 40.124 38.460 0.340 0.000 1.249 70 Y HN 0.684 nan 8.280 nan 0.000 0.468 71 E N 2.805 123.295 120.200 0.484 0.000 2.224 71 E HA 0.496 4.848 4.350 0.003 0.000 0.265 71 E C -2.334 174.496 176.600 0.382 0.000 0.878 71 E CA -1.009 55.604 56.400 0.355 0.000 0.759 71 E CB 1.843 31.759 29.700 0.359 0.000 1.164 71 E HN 0.776 nan 8.360 nan 0.000 0.414 72 L N 4.719 126.178 121.223 0.393 0.000 2.325 72 L HA 0.494 4.836 4.340 0.003 0.000 0.281 72 L C -1.246 175.857 176.870 0.390 0.000 1.004 72 L CA -0.289 54.779 54.840 0.380 0.000 0.823 72 L CB 1.258 43.519 42.059 0.337 0.000 1.236 72 L HN 0.465 nan 8.230 nan 0.000 0.415 73 K N 3.677 124.273 120.400 0.328 0.000 2.426 73 K HA 0.364 4.686 4.320 0.003 0.000 0.254 73 K C -0.935 175.635 176.600 -0.049 0.000 0.936 73 K CA -0.684 55.706 56.287 0.171 0.000 0.801 73 K CB 1.189 33.744 32.500 0.092 0.000 1.139 73 K HN 0.598 nan 8.250 nan 0.000 0.424 74 N N 3.020 121.543 118.700 -0.296 0.000 2.439 74 N HA -0.009 4.733 4.740 0.003 0.000 0.243 74 N C 0.537 175.790 175.510 -0.427 0.000 1.088 74 N CA 0.112 52.690 53.050 -0.788 0.000 0.940 74 N CB 1.271 39.320 38.487 -0.730 0.000 1.180 74 N HN 0.738 nan 8.380 nan 0.000 0.505 75 T N -0.044 114.287 114.554 -0.371 0.000 3.035 75 T HA -0.043 4.309 4.350 0.003 0.000 0.268 75 T C 0.877 175.469 174.700 -0.179 0.000 1.109 75 T CA 0.706 62.684 62.100 -0.204 0.000 1.119 75 T CB 0.177 68.959 68.868 -0.142 0.000 0.900 75 T HN 0.298 nan 8.240 nan 0.000 0.503 76 D N 2.343 122.611 120.400 -0.221 0.000 2.091 76 D HA -0.071 4.571 4.640 0.003 0.000 0.199 76 D C 2.512 178.721 176.300 -0.151 0.000 0.980 76 D CA 2.158 56.061 54.000 -0.161 0.000 0.831 76 D CB -0.585 40.123 40.800 -0.154 0.000 0.987 76 D HN 0.687 nan 8.370 nan 0.000 0.460 77 T N -3.454 110.981 114.554 -0.197 0.000 3.051 77 T HA 0.329 4.681 4.350 0.003 0.000 0.255 77 T C 1.725 176.321 174.700 -0.173 0.000 1.085 77 T CA 1.056 63.048 62.100 -0.178 0.000 1.109 77 T CB 0.681 69.419 68.868 -0.218 0.000 0.921 77 T HN 0.256 nan 8.240 nan 0.000 0.488 78 G N 1.470 110.159 108.800 -0.186 0.000 2.195 78 G HA2 -0.048 3.913 3.960 0.003 0.000 0.246 78 G HA3 -0.048 3.913 3.960 0.003 0.000 0.246 78 G C 0.354 175.156 174.900 -0.164 0.000 0.984 78 G CA -0.059 44.954 45.100 -0.144 0.000 0.633 78 G HN 1.225 nan 8.290 nan 0.000 0.525 79 A N 0.071 122.718 122.820 -0.288 0.000 2.520 79 A HA 0.624 4.946 4.320 0.003 0.000 0.245 79 A C 0.300 177.810 177.584 -0.123 0.000 1.072 79 A CA 0.637 52.417 52.037 -0.428 0.000 0.761 79 A CB 0.144 18.463 19.000 -1.134 0.000 1.004 79 A HN 0.910 nan 8.150 nan 0.000 0.499 80 I N 2.148 122.794 120.570 0.126 0.000 2.545 80 I HA 0.458 4.630 4.170 0.003 0.000 0.292 80 I C -0.109 176.276 176.117 0.445 0.000 1.040 80 I CA -0.566 60.911 61.300 0.295 0.000 1.068 80 I CB 2.351 40.440 38.000 0.148 0.000 1.251 80 I HN 0.875 nan 8.210 nan 0.000 0.424 81 K N 5.328 125.945 120.400 0.363 0.000 2.512 81 K HA 0.829 5.151 4.320 0.003 0.000 0.263 81 K C -1.315 175.324 176.600 0.065 0.000 0.966 81 K CA -1.156 55.219 56.287 0.146 0.000 0.851 81 K CB 2.558 35.004 32.500 -0.090 0.000 1.395 81 K HN 0.468 nan 8.250 nan 0.000 0.440 82 R N 0.167 120.606 120.500 -0.101 0.000 2.771 82 R HA 0.753 5.094 4.340 0.003 0.000 0.274 82 R C -0.789 175.151 176.300 -0.600 0.000 0.987 82 R CA -0.968 54.922 56.100 -0.352 0.000 0.908 82 R CB 2.432 32.607 30.300 -0.209 0.000 1.213 82 R HN 0.969 nan 8.270 nan 0.000 0.468 83 G N -0.224 107.901 108.800 -1.125 0.000 2.494 83 G HA2 0.395 4.357 3.960 0.003 0.000 0.308 83 G HA3 0.395 4.357 3.960 0.003 0.000 0.308 83 G C -1.404 173.171 174.900 -0.542 0.000 1.263 83 G CA -0.452 44.210 45.100 -0.730 0.000 0.840 83 G HN 0.571 nan 8.290 nan 0.000 0.479 84 T N -1.410 113.098 114.554 -0.077 0.000 2.893 84 T HA 0.729 5.081 4.350 0.003 0.000 0.291 84 T C -0.486 174.346 174.700 0.220 0.000 1.028 84 T CA -0.695 61.447 62.100 0.069 0.000 0.995 84 T CB 1.726 70.596 68.868 0.004 0.000 1.051 84 T HN 0.525 nan 8.240 nan 0.000 0.470 85 L N 2.967 124.288 121.223 0.162 0.000 2.289 85 L HA 0.520 4.861 4.340 0.003 0.000 0.285 85 L C 0.030 176.981 176.870 0.135 0.000 1.049 85 L CA -1.053 53.851 54.840 0.106 0.000 0.804 85 L CB 1.262 43.321 42.059 -0.001 0.000 1.195 85 L HN 0.447 nan 8.230 nan 0.000 0.428 86 M N 4.639 124.320 119.600 0.136 0.000 2.423 86 M HA 0.450 4.932 4.480 0.003 0.000 0.335 86 M C -2.353 174.019 176.300 0.120 0.000 1.177 86 M CA -3.177 52.203 55.300 0.133 0.000 1.038 86 M CB 0.894 33.535 32.600 0.068 0.000 1.641 86 M HN 0.201 nan 8.290 nan 0.000 0.455 87 P HA 0.393 nan 4.420 nan 0.000 0.276 87 P C -1.128 176.033 177.300 -0.231 0.000 1.230 87 P CA -0.149 62.869 63.100 -0.137 0.000 0.776 87 P CB 0.621 32.303 31.700 -0.031 0.000 0.888 88 M N 1.469 120.792 119.600 -0.462 0.000 2.949 88 M HA 0.602 5.084 4.480 0.003 0.000 0.270 88 M C -1.954 173.928 176.300 -0.697 0.000 1.221 88 M CA -1.201 53.822 55.300 -0.461 0.000 0.818 88 M CB 1.903 34.307 32.600 -0.327 0.000 1.635 88 M HN 0.054 nan 8.290 nan 0.000 0.492 89 V N 0.873 120.496 119.914 -0.485 0.000 2.735 89 V HA 1.001 5.122 4.120 0.003 0.000 0.310 89 V C -0.912 175.037 176.094 -0.241 0.000 1.061 89 V CA 0.028 62.071 62.300 -0.429 0.000 0.913 89 V CB 1.803 33.424 31.823 -0.337 0.000 1.005 89 V HN 1.192 nan 8.190 nan 0.000 0.428 90 A N 3.551 126.292 122.820 -0.132 0.000 2.414 90 A HA 0.656 4.978 4.320 0.003 0.000 0.278 90 A C 0.660 178.208 177.584 -0.060 0.000 1.228 90 A CA 0.167 52.182 52.037 -0.037 0.000 0.857 90 A CB 1.062 20.107 19.000 0.075 0.000 1.389 90 A HN 0.942 nan 8.150 nan 0.000 0.452 91 D N -0.336 120.035 120.400 -0.049 0.000 2.309 91 D HA -0.152 4.490 4.640 0.003 0.000 0.212 91 D C 0.406 176.676 176.300 -0.049 0.000 0.968 91 D CA 1.476 55.445 54.000 -0.052 0.000 0.882 91 D CB -0.170 40.604 40.800 -0.045 0.000 0.918 91 D HN 0.532 nan 8.370 nan 0.000 0.503 92 D N -0.685 119.690 120.400 -0.043 0.000 2.368 92 D HA 0.312 4.953 4.640 0.003 0.000 0.218 92 D C 1.035 177.307 176.300 -0.046 0.000 1.112 92 D CA 0.080 54.056 54.000 -0.040 0.000 0.834 92 D CB 0.221 41.000 40.800 -0.035 0.000 0.953 92 D HN 0.340 nan 8.370 nan 0.000 0.505 93 G N 0.907 109.659 108.800 -0.079 0.000 2.371 93 G HA2 0.006 3.968 3.960 0.003 0.000 0.663 93 G HA3 0.006 3.968 3.960 0.003 0.000 0.663 93 G C -3.134 171.602 174.900 -0.274 0.000 1.311 93 G CA -0.809 44.199 45.100 -0.153 0.000 0.985 93 G HN 0.066 nan 8.290 nan 0.000 0.566 94 P HA 0.364 nan 4.420 nan 0.000 0.274 94 P C -0.469 176.185 177.300 -1.078 0.000 1.231 94 P CA 0.354 62.787 63.100 -1.112 0.000 0.790 94 P CB 0.927 31.514 31.700 -1.855 0.000 0.951 95 H N -0.700 117.841 119.070 -0.883 0.000 2.905 95 H HA 0.378 4.936 4.556 0.003 0.000 0.280 95 H C -1.497 173.634 175.328 -0.328 0.000 1.445 95 H CA -0.775 55.036 56.048 -0.394 0.000 1.165 95 H CB 0.166 29.848 29.762 -0.133 0.000 1.857 95 H HN 0.252 nan 8.280 nan 0.000 0.567 96 Y N -0.445 120.008 120.300 0.255 0.000 2.352 96 Y HA 0.624 5.175 4.550 0.002 0.000 0.339 96 Y C 0.683 176.653 175.900 0.116 0.000 0.992 96 Y CA 0.042 58.209 58.100 0.111 0.000 1.100 96 Y CB 2.304 40.768 38.460 0.005 0.000 1.192 96 Y HN 0.968 nan 8.280 nan 0.000 0.458 97 G N 0.515 109.419 108.800 0.173 0.000 2.684 97 G HA2 0.806 4.768 3.960 0.003 0.000 0.290 97 G HA3 0.806 4.768 3.960 0.003 0.000 0.290 97 G C -2.008 172.806 174.900 -0.143 0.000 1.425 97 G CA -0.773 44.296 45.100 -0.051 0.000 0.822 97 G HN 0.811 nan 8.290 nan 0.000 0.482 98 A N 0.445 123.024 122.820 -0.400 0.000 2.540 98 A HA 0.702 5.024 4.320 0.003 0.000 0.297 98 A C -1.011 176.453 177.584 -0.201 0.000 1.056 98 A CA -0.839 51.089 52.037 -0.182 0.000 0.700 98 A CB 1.432 20.395 19.000 -0.061 0.000 1.280 98 A HN 0.515 nan 8.150 nan 0.000 0.398 99 N N 0.770 119.508 118.700 0.063 0.000 2.520 99 N HA 0.543 5.285 4.740 0.003 0.000 0.273 99 N C -0.758 174.746 175.510 -0.011 0.000 1.155 99 N CA 0.393 53.497 53.050 0.090 0.000 0.967 99 N CB 0.708 39.268 38.487 0.122 0.000 1.092 99 N HN 0.576 nan 8.380 nan 0.000 0.457 100 I N 0.850 121.386 120.570 -0.057 0.000 2.569 100 I HA 0.338 4.509 4.170 0.003 0.000 0.290 100 I C -0.222 175.824 176.117 -0.119 0.000 1.088 100 I CA -1.099 60.133 61.300 -0.114 0.000 1.047 100 I CB 1.951 39.824 38.000 -0.212 0.000 1.237 100 I HN 0.385 nan 8.210 nan 0.000 0.421 101 A N 7.031 129.781 122.820 -0.117 0.000 2.409 101 A HA 0.585 4.907 4.320 0.003 0.000 0.262 101 A C 0.398 177.885 177.584 -0.163 0.000 1.113 101 A CA -0.112 51.867 52.037 -0.097 0.000 0.790 101 A CB 0.581 19.545 19.000 -0.060 0.000 1.046 101 A HN 0.747 nan 8.150 nan 0.000 0.496 102 M N 1.240 120.784 119.600 -0.095 0.000 3.033 102 M HA 0.143 4.625 4.480 0.003 0.000 0.178 102 M C 1.529 177.907 176.300 0.128 0.000 1.565 102 M CA 0.618 55.880 55.300 -0.064 0.000 1.488 102 M CB -1.665 30.778 32.600 -0.261 0.000 0.877 102 M HN 0.787 nan 8.290 nan 0.000 0.542 103 E N 1.167 121.465 120.200 0.162 0.000 2.160 103 E HA -0.142 4.210 4.350 0.003 0.000 0.195 103 E C 1.760 178.432 176.600 0.121 0.000 0.991 103 E CA 1.336 57.836 56.400 0.166 0.000 0.810 103 E CB -0.247 29.548 29.700 0.158 0.000 0.742 103 E HN 0.373 nan 8.360 nan 0.000 0.466 104 K N 0.569 121.022 120.400 0.089 0.000 2.362 104 K HA -0.069 4.253 4.320 0.003 0.000 0.200 104 K C 0.276 176.917 176.600 0.069 0.000 1.046 104 K CA 0.531 56.858 56.287 0.066 0.000 0.952 104 K CB 0.066 32.592 32.500 0.044 0.000 0.753 104 K HN 0.043 nan 8.250 nan 0.000 0.466 105 D N 1.518 121.973 120.400 0.092 0.000 2.393 105 D HA 0.014 4.656 4.640 0.003 0.000 0.232 105 D C 0.350 176.754 176.300 0.173 0.000 1.192 105 D CA 0.068 54.137 54.000 0.114 0.000 0.882 105 D CB 0.701 41.547 40.800 0.077 0.000 1.038 105 D HN -0.175 nan 8.370 nan 0.000 0.499 106 K N 2.651 123.120 120.400 0.116 0.000 2.487 106 K HA 0.028 4.350 4.320 0.003 0.000 0.192 106 K C 0.897 177.559 176.600 0.102 0.000 1.027 106 K CA 0.180 56.527 56.287 0.100 0.000 1.054 106 K CB 0.371 32.911 32.500 0.066 0.000 0.824 106 K HN 0.435 nan 8.250 nan 0.000 0.510 107 K N 0.451 120.936 120.400 0.140 0.000 2.404 107 K HA 0.091 4.413 4.320 0.003 0.000 0.194 107 K C 0.814 177.509 176.600 0.158 0.000 1.023 107 K CA -0.000 56.365 56.287 0.130 0.000 1.094 107 K CB 0.729 33.304 32.500 0.125 0.000 0.841 107 K HN 0.097 nan 8.250 nan 0.000 0.523 108 G N -0.361 108.551 108.800 0.187 0.000 2.550 108 G HA2 0.380 4.342 3.960 0.003 0.000 0.293 108 G HA3 0.380 4.342 3.960 0.003 0.000 0.293 108 G C -1.277 173.511 174.900 -0.185 0.000 1.402 108 G CA -0.806 44.272 45.100 -0.038 0.000 0.784 108 G HN -0.005 nan 8.290 nan 0.000 0.482 109 G N -0.436 108.081 108.800 -0.472 0.000 3.058 109 G HA2 0.493 4.455 3.960 0.003 0.000 0.316 109 G HA3 0.493 4.455 3.960 0.003 0.000 0.316 109 G C -0.655 174.005 174.900 -0.400 0.000 0.951 109 G CA -0.268 44.651 45.100 -0.302 0.000 1.535 109 G HN 0.288 nan 8.290 nan 0.000 0.500 110 F N 1.933 121.942 119.950 0.098 0.000 2.963 110 F HA 0.363 4.893 4.527 0.005 0.000 0.321 110 F C 1.410 177.336 175.800 0.209 0.000 1.234 110 F CA -0.950 57.152 58.000 0.171 0.000 1.296 110 F CB 0.871 39.923 39.000 0.088 0.000 0.981 110 F HN 0.417 nan 8.300 nan 0.000 0.507 111 G N -0.154 108.837 108.800 0.320 0.000 2.525 111 G HA2 0.412 4.374 3.960 0.003 0.000 0.287 111 G HA3 0.412 4.374 3.960 0.003 0.000 0.287 111 G C -0.289 174.889 174.900 0.463 0.000 1.350 111 G CA -0.619 44.676 45.100 0.326 0.000 1.039 111 G HN -0.075 nan 8.290 nan 0.000 0.513 112 V N 0.446 120.547 119.914 0.312 0.000 2.720 112 V HA 0.446 4.568 4.120 0.003 0.000 0.307 112 V C 1.180 177.405 176.094 0.219 0.000 1.071 112 V CA 1.760 64.183 62.300 0.205 0.000 1.199 112 V CB 0.087 31.906 31.823 -0.006 0.000 0.900 112 V HN 1.521 nan 8.190 nan 0.000 0.494 113 G N 4.763 113.715 108.800 0.253 0.000 2.351 113 G HA2 0.048 4.010 3.960 0.003 0.000 0.279 113 G HA3 0.048 4.010 3.960 0.003 0.000 0.279 113 G C -1.274 173.690 174.900 0.107 0.000 1.297 113 G CA -0.844 44.325 45.100 0.116 0.000 0.886 113 G HN 0.521 nan 8.290 nan 0.000 0.493 114 N N 0.195 118.838 118.700 -0.095 0.000 2.455 114 N HA 0.595 5.337 4.740 0.003 0.000 0.280 114 N C -1.481 173.806 175.510 -0.372 0.000 1.055 114 N CA 0.181 53.149 53.050 -0.137 0.000 0.961 114 N CB 1.431 39.851 38.487 -0.111 0.000 1.121 114 N HN 0.379 nan 8.380 nan 0.000 0.476 115 Y N 0.200 120.292 120.300 -0.347 0.000 2.499 115 Y HA 0.297 4.849 4.550 0.003 0.000 0.347 115 Y C 0.158 175.956 175.900 -0.171 0.000 0.987 115 Y CA -0.789 57.092 58.100 -0.365 0.000 1.044 115 Y CB 1.850 39.834 38.460 -0.793 0.000 1.245 115 Y HN 0.319 nan 8.280 nan 0.000 0.461 116 E N 2.631 122.891 120.200 0.101 0.000 2.158 116 E HA 0.447 4.799 4.350 0.003 0.000 0.271 116 E C -1.654 175.093 176.600 0.245 0.000 0.911 116 E CA -0.954 55.541 56.400 0.159 0.000 0.767 116 E CB 2.350 32.097 29.700 0.080 0.000 1.120 116 E HN 0.327 nan 8.360 nan 0.000 0.405 117 L N 2.476 123.865 121.223 0.277 0.000 2.322 117 L HA 0.468 4.810 4.340 0.003 0.000 0.281 117 L C -0.964 175.934 176.870 0.047 0.000 1.014 117 L CA 0.046 55.002 54.840 0.192 0.000 0.815 117 L CB 1.881 44.008 42.059 0.113 0.000 1.247 117 L HN 0.388 nan 8.230 nan 0.000 0.421 118 T N 5.122 119.680 114.554 0.007 0.000 2.824 118 T HA 0.579 4.931 4.350 0.003 0.000 0.282 118 T C -0.926 173.712 174.700 -0.104 0.000 0.993 118 T CA -0.120 61.882 62.100 -0.163 0.000 0.967 118 T CB 0.717 69.445 68.868 -0.234 0.000 0.960 118 T HN 0.194 nan 8.240 nan 0.000 0.441 119 F N 2.247 122.088 119.950 -0.181 0.000 2.443 119 F HA 0.512 5.040 4.527 0.003 0.000 0.335 119 F C -0.405 175.118 175.800 -0.461 0.000 1.104 119 F CA -1.988 55.909 58.000 -0.173 0.000 1.013 119 F CB 0.855 39.808 39.000 -0.079 0.000 1.136 119 F HN 0.504 nan 8.300 nan 0.000 0.470 120 Y N 3.803 124.144 120.300 0.068 0.000 2.356 120 Y HA 0.568 5.120 4.550 0.003 0.000 0.334 120 Y C -0.081 175.708 175.900 -0.185 0.000 0.958 120 Y CA -0.633 57.417 58.100 -0.083 0.000 1.196 120 Y CB 0.979 39.417 38.460 -0.037 0.000 1.137 120 Y HN 0.317 nan 8.280 nan 0.000 0.485 121 I N 3.067 123.479 120.570 -0.264 0.000 2.389 121 I HA 0.424 4.596 4.170 0.003 0.000 0.288 121 I C -0.399 175.676 176.117 -0.069 0.000 0.999 121 I CA -0.392 60.709 61.300 -0.331 0.000 1.129 121 I CB 1.615 39.187 38.000 -0.714 0.000 1.288 121 I HN 0.487 nan 8.210 nan 0.000 0.444 122 S N 4.249 119.953 115.700 0.007 0.000 2.568 122 S HA 0.408 4.880 4.470 0.003 0.000 0.302 122 S C -0.399 174.163 174.600 -0.064 0.000 1.082 122 S CA -0.862 57.374 58.200 0.060 0.000 1.009 122 S CB 1.702 64.882 63.200 -0.034 0.000 1.069 122 S HN 0.765 nan 8.310 nan 0.000 0.500 123 N N 1.190 119.666 118.700 -0.373 0.000 2.399 123 N HA 0.251 4.993 4.740 0.003 0.000 0.250 123 N C -2.416 172.651 175.510 -0.739 0.000 1.272 123 N CA -1.308 51.205 53.050 -0.895 0.000 0.928 123 N CB -0.324 37.265 38.487 -1.497 0.000 1.158 123 N HN 0.100 nan 8.380 nan 0.000 0.463 124 P HA -0.154 nan 4.420 nan 0.000 0.221 124 P C 0.814 177.912 177.300 -0.336 0.000 1.145 124 P CA 1.179 63.905 63.100 -0.623 0.000 0.795 124 P CB 0.091 31.293 31.700 -0.831 0.000 0.775 125 E N 0.395 120.334 120.200 -0.435 0.000 2.265 125 E HA -0.220 4.132 4.350 0.003 0.000 0.196 125 E C 1.953 178.490 176.600 -0.105 0.000 0.996 125 E CA 0.852 57.165 56.400 -0.146 0.000 0.832 125 E CB -0.241 29.415 29.700 -0.073 0.000 0.756 125 E HN 0.083 nan 8.360 nan 0.000 0.491 126 K N 0.182 120.490 120.400 -0.154 0.000 2.209 126 K HA -0.161 4.161 4.320 0.003 0.000 0.204 126 K C 1.532 178.106 176.600 -0.043 0.000 1.048 126 K CA 1.349 57.582 56.287 -0.089 0.000 0.940 126 K CB 0.139 32.577 32.500 -0.103 0.000 0.729 126 K HN 0.173 nan 8.250 nan 0.000 0.451 127 Q N -1.299 118.484 119.800 -0.028 0.000 2.246 127 Q HA 0.133 4.475 4.340 0.003 0.000 0.202 127 Q C 0.389 176.414 176.000 0.043 0.000 0.883 127 Q CA 0.357 56.184 55.803 0.040 0.000 0.952 127 Q CB 1.177 29.989 28.738 0.124 0.000 1.078 127 Q HN 0.568 nan 8.270 nan 0.000 0.493 128 G N 1.066 109.871 108.800 0.009 0.000 2.176 128 G HA2 -0.298 3.664 3.960 0.003 0.000 0.232 128 G HA3 -0.298 3.664 3.960 0.003 0.000 0.232 128 G C -0.183 174.704 174.900 -0.022 0.000 0.986 128 G CA -0.403 44.695 45.100 -0.003 0.000 0.643 128 G HN 0.410 nan 8.290 nan 0.000 0.522 129 F N 2.476 122.296 119.950 -0.217 0.000 2.495 129 F HA 0.535 5.063 4.527 0.003 0.000 0.365 129 F C 1.035 176.813 175.800 -0.037 0.000 1.090 129 F CA 0.683 58.530 58.000 -0.255 0.000 1.235 129 F CB 0.715 39.489 39.000 -0.376 0.000 1.119 129 F HN 0.234 nan 8.300 nan 0.000 0.562 130 G N 5.203 113.744 108.800 -0.431 0.000 2.488 130 G HA2 0.612 4.574 3.960 0.003 0.000 0.318 130 G HA3 0.612 4.574 3.960 0.003 0.000 0.318 130 G C -1.507 173.345 174.900 -0.079 0.000 1.188 130 G CA -1.076 43.922 45.100 -0.170 0.000 0.944 130 G HN 0.913 nan 8.290 nan 0.000 0.495 131 R N -0.518 120.032 120.500 0.084 0.000 2.621 131 R HA 0.365 4.707 4.340 0.003 0.000 0.284 131 R C -1.059 175.324 176.300 0.137 0.000 0.998 131 R CA -0.872 55.293 56.100 0.109 0.000 0.895 131 R CB 1.119 31.478 30.300 0.099 0.000 1.195 131 R HN 0.671 nan 8.270 nan 0.000 0.450 132 H N 1.704 120.733 119.070 -0.068 0.000 2.848 132 H HA 0.107 4.665 4.556 0.003 0.000 0.341 132 H C 0.883 176.174 175.328 -0.061 0.000 1.060 132 H CA 0.000 56.010 56.048 -0.063 0.000 1.444 132 H CB 1.926 31.650 29.762 -0.065 0.000 1.446 132 H HN 0.572 nan 8.280 nan 0.000 0.583 133 V N -0.623 119.315 119.914 0.041 0.000 3.398 133 V HA 0.015 4.137 4.120 0.003 0.000 0.298 133 V C 0.560 176.650 176.094 -0.006 0.000 1.496 133 V CA -0.426 61.877 62.300 0.005 0.000 1.044 133 V CB 0.419 32.238 31.823 -0.007 0.000 0.880 133 V HN 0.717 nan 8.190 nan 0.000 0.443 134 D N 1.076 121.469 120.400 -0.011 0.000 2.368 134 D HA -0.082 4.560 4.640 0.003 0.000 0.240 134 D C 0.985 177.284 176.300 -0.002 0.000 1.169 134 D CA 0.405 54.396 54.000 -0.015 0.000 0.906 134 D CB 1.934 42.715 40.800 -0.030 0.000 1.187 134 D HN 0.469 nan 8.370 nan 0.000 0.435 135 E N 0.157 120.353 120.200 -0.007 0.000 2.077 135 E HA -0.286 4.066 4.350 0.003 0.000 0.193 135 E C 1.567 178.165 176.600 -0.003 0.000 0.989 135 E CA 1.207 57.603 56.400 -0.007 0.000 0.800 135 E CB 0.086 29.781 29.700 -0.009 0.000 0.746 135 E HN 0.508 nan 8.360 nan 0.000 0.452 136 E N -0.140 120.061 120.200 0.002 0.000 2.046 136 E HA -0.111 4.241 4.350 0.003 0.000 0.190 136 E C 1.733 178.341 176.600 0.014 0.000 0.982 136 E CA 2.022 58.425 56.400 0.005 0.000 0.800 136 E CB -0.021 29.683 29.700 0.006 0.000 0.756 136 E HN 0.363 nan 8.360 nan 0.000 0.449 137 T N -3.179 111.399 114.554 0.040 0.000 3.091 137 T HA 0.430 4.781 4.350 0.003 0.000 0.277 137 T C 0.746 175.478 174.700 0.053 0.000 0.996 137 T CA -0.049 62.088 62.100 0.061 0.000 0.897 137 T CB 0.374 69.344 68.868 0.171 0.000 1.109 137 T HN 0.137 nan 8.240 nan 0.000 0.534 138 G N 1.401 110.225 108.800 0.039 0.000 2.580 138 G HA2 0.592 4.554 3.960 0.003 0.000 0.278 138 G HA3 0.592 4.554 3.960 0.003 0.000 0.278 138 G C -0.288 174.591 174.900 -0.035 0.000 1.212 138 G CA -0.079 45.038 45.100 0.027 0.000 0.939 138 G HN 0.947 nan 8.290 nan 0.000 0.513 139 V N -2.471 117.405 119.914 -0.064 0.000 3.158 139 V HA 0.954 5.076 4.120 0.003 0.000 0.311 139 V C 0.685 176.698 176.094 -0.136 0.000 1.181 139 V CA -0.371 61.860 62.300 -0.115 0.000 1.054 139 V CB 1.245 32.968 31.823 -0.167 0.000 1.085 139 V HN 1.183 nan 8.190 nan 0.000 0.446 140 G N 0.152 108.859 108.800 -0.155 0.000 2.634 140 G HA2 0.351 4.313 3.960 0.003 0.000 0.255 140 G HA3 0.351 4.313 3.960 0.003 0.000 0.255 140 G C -0.291 174.475 174.900 -0.223 0.000 1.205 140 G CA -0.558 44.456 45.100 -0.143 0.000 0.884 140 G HN 1.034 nan 8.290 nan 0.000 0.549 141 K N -0.547 119.773 120.400 -0.132 0.000 2.355 141 K HA 0.058 4.380 4.320 0.003 0.000 0.270 141 K C -0.390 176.147 176.600 -0.105 0.000 1.003 141 K CA -0.255 55.970 56.287 -0.103 0.000 0.957 141 K CB 0.453 32.948 32.500 -0.007 0.000 0.939 141 K HN 0.505 nan 8.250 nan 0.000 0.482 142 W N 3.829 125.120 121.300 -0.015 0.000 2.150 142 W HA 0.113 4.776 4.660 0.005 0.000 0.341 142 W C 0.391 176.853 176.519 -0.096 0.000 1.276 142 W CA -0.958 56.320 57.345 -0.111 0.000 1.238 142 W CB 0.237 29.535 29.460 -0.270 0.000 1.128 142 W HN 0.380 nan 8.180 nan 0.000 0.581 143 F N 0.522 120.696 119.950 0.375 0.000 2.545 143 F HA 0.177 4.705 4.527 0.002 0.000 0.348 143 F C 0.655 176.583 175.800 0.212 0.000 1.163 143 F CA -0.899 57.225 58.000 0.208 0.000 1.331 143 F CB 0.168 39.250 39.000 0.136 0.000 1.138 143 F HN 0.246 nan 8.300 nan 0.000 0.602 144 E N 1.937 122.349 120.200 0.354 0.000 2.371 144 E HA 0.269 4.621 4.350 0.003 0.000 0.257 144 E C -2.278 174.606 176.600 0.473 0.000 1.134 144 E CA -2.045 54.522 56.400 0.279 0.000 0.919 144 E CB 0.009 29.825 29.700 0.194 0.000 1.025 144 E HN 0.392 nan 8.360 nan 0.000 0.438 145 P HA 0.006 nan 4.420 nan 0.000 0.265 145 P C -0.659 176.888 177.300 0.411 0.000 1.187 145 P CA 0.526 63.838 63.100 0.353 0.000 0.766 145 P CB 0.117 31.924 31.700 0.178 0.000 0.820 146 F N -0.414 119.632 119.950 0.159 0.000 2.662 146 F HA 0.703 5.233 4.527 0.004 0.000 0.312 146 F C -1.146 174.676 175.800 0.036 0.000 1.113 146 F CA -1.316 56.729 58.000 0.075 0.000 0.951 146 F CB 1.570 40.579 39.000 0.014 0.000 1.344 146 F HN 0.027 nan 8.300 nan 0.000 0.462 147 K N 1.693 122.099 120.400 0.011 0.000 2.267 147 K HA 0.786 5.108 4.320 0.003 0.000 0.246 147 K C -1.421 175.124 176.600 -0.093 0.000 0.954 147 K CA -1.249 54.914 56.287 -0.206 0.000 0.824 147 K CB 2.907 35.276 32.500 -0.218 0.000 1.167 147 K HN 0.739 nan 8.250 nan 0.000 0.431 148 V N -1.762 118.034 119.914 -0.197 0.000 2.789 148 V HA 0.551 4.673 4.120 0.003 0.000 0.311 148 V C -1.299 174.562 176.094 -0.387 0.000 1.073 148 V CA -0.889 61.282 62.300 -0.216 0.000 0.921 148 V CB 2.122 33.853 31.823 -0.154 0.000 1.009 148 V HN 0.672 nan 8.190 nan 0.000 0.426 149 D N 2.604 122.727 120.400 -0.460 0.000 2.481 149 D HA 0.618 5.259 4.640 0.003 0.000 0.244 149 D C -1.505 174.473 176.300 -0.536 0.000 1.057 149 D CA 0.062 53.842 54.000 -0.367 0.000 0.848 149 D CB 2.539 43.229 40.800 -0.183 0.000 1.388 149 D HN 0.680 nan 8.370 nan 0.000 0.475 150 Y N -0.033 120.212 120.300 -0.093 0.000 2.545 150 Y HA 0.377 4.929 4.550 0.003 0.000 0.348 150 Y C 0.299 176.254 175.900 0.091 0.000 1.002 150 Y CA -0.948 57.140 58.100 -0.021 0.000 1.039 150 Y CB 2.236 40.646 38.460 -0.083 0.000 1.271 150 Y HN -0.113 nan 8.280 nan 0.000 0.467 151 K N 2.726 123.304 120.400 0.296 0.000 2.270 151 K HA 0.695 5.017 4.320 0.003 0.000 0.255 151 K C -1.588 175.254 176.600 0.404 0.000 0.936 151 K CA -0.753 55.701 56.287 0.278 0.000 0.809 151 K CB 2.207 34.793 32.500 0.144 0.000 1.131 151 K HN 0.583 nan 8.250 nan 0.000 0.427 152 F N -1.010 119.029 119.950 0.150 0.000 2.668 152 F HA 0.481 5.009 4.527 0.002 0.000 0.309 152 F C -1.340 174.583 175.800 0.204 0.000 1.117 152 F CA -1.317 56.778 58.000 0.157 0.000 0.951 152 F CB 1.236 40.327 39.000 0.152 0.000 1.323 152 F HN 0.205 nan 8.300 nan 0.000 0.451 153 K N 2.252 122.775 120.400 0.204 0.000 2.234 153 K HA 0.302 4.624 4.320 0.003 0.000 0.277 153 K C -1.745 175.006 176.600 0.251 0.000 1.038 153 K CA -0.722 55.638 56.287 0.121 0.000 0.888 153 K CB 0.698 33.269 32.500 0.118 0.000 1.091 153 K HN 0.768 nan 8.250 nan 0.000 0.467 154 Y N 3.787 124.080 120.300 -0.013 0.000 2.365 154 Y HA 0.093 4.645 4.550 0.004 0.000 0.340 154 Y C 0.623 176.579 175.900 0.094 0.000 1.016 154 Y CA -0.038 58.073 58.100 0.018 0.000 1.196 154 Y CB 1.027 39.274 38.460 -0.354 0.000 1.167 154 Y HN 0.683 nan 8.280 nan 0.000 0.509 155 T N 2.035 116.376 114.554 -0.355 0.000 3.092 155 T HA 0.594 4.946 4.350 0.003 0.000 0.258 155 T C 0.590 174.994 174.700 -0.493 0.000 1.031 155 T CA 0.102 62.013 62.100 -0.314 0.000 0.925 155 T CB -0.626 68.202 68.868 -0.067 0.000 1.036 155 T HN 1.336 nan 8.240 nan 0.000 0.544 156 G N 0.935 109.060 108.800 -1.125 0.000 2.541 156 G HA2 0.039 4.001 3.960 0.003 0.000 0.686 156 G HA3 0.039 4.001 3.960 0.003 0.000 0.686 156 G C -0.524 174.312 174.900 -0.107 0.000 1.286 156 G CA -0.739 44.010 45.100 -0.586 0.000 0.894 156 G HN 0.364 nan 8.290 nan 0.000 0.575 157 T N 3.163 117.787 114.554 0.117 0.000 2.908 157 T HA 0.422 4.774 4.350 0.003 0.000 0.301 157 T C -1.808 172.971 174.700 0.133 0.000 1.019 157 T CA 0.366 62.586 62.100 0.199 0.000 1.152 157 T CB 0.656 69.609 68.868 0.142 0.000 0.966 157 T HN 0.529 nan 8.240 nan 0.000 0.540 158 P HA 0.246 nan 4.420 nan 0.000 0.268 158 P C -0.242 177.077 177.300 0.031 0.000 1.204 158 P CA -0.203 62.929 63.100 0.054 0.000 0.768 158 P CB 0.462 32.164 31.700 0.003 0.000 0.842 159 K N 0.000 120.406 120.400 0.009 0.000 2.780 159 K HA 0.000 4.322 4.320 0.003 0.000 0.191 159 K CA 0.000 56.290 56.287 0.005 0.000 0.838 159 K CB 0.000 32.506 32.500 0.010 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543