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 2v57_1_A DATA FIRST_RESID 12 DATA SEQUENCE ERTRRAILDA AMLVLADHPT AALGDIAAAA GVGRSTVHRY YPERTDLLRA DATA SEQUENCE LARHVHDLSN AAIERADPTS GPVDAALRRV VESQLDLGPI VLFVYYEPSI DATA SEQUENCE LADPELAAYF DIGDEAIVEV LNRASXXXXX YPPGWARRVF WALMQAGYEA DATA SEQUENCE AKDGMPRHQI VDAIMTSLTS GIITLP 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.578 176.600 -0.037 0.000 1.382 12 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 12 E CB 0.000 29.709 29.700 0.015 0.000 0.812 13 R N 0.855 121.342 120.500 -0.022 0.000 2.073 13 R HA -0.042 4.280 4.340 -0.030 0.000 0.234 13 R C 2.450 178.707 176.300 -0.071 0.000 1.134 13 R CA 2.069 58.150 56.100 -0.032 0.000 0.952 13 R CB -0.812 29.482 30.300 -0.010 0.000 0.850 13 R HN 0.495 nan 8.270 nan 0.000 0.433 14 T N 0.909 115.411 114.554 -0.086 0.000 2.746 14 T HA -0.130 4.202 4.350 -0.030 0.000 0.267 14 T C 1.882 176.391 174.700 -0.319 0.000 1.039 14 T CA 1.357 63.366 62.100 -0.151 0.000 1.142 14 T CB -0.140 68.678 68.868 -0.083 0.000 0.866 14 T HN 0.300 nan 8.240 nan 0.000 0.444 15 R N 0.850 121.088 120.500 -0.437 0.000 2.091 15 R HA -0.056 4.266 4.340 -0.030 0.000 0.238 15 R C 2.590 178.749 176.300 -0.236 0.000 1.136 15 R CA 1.473 57.308 56.100 -0.442 0.000 0.959 15 R CB -0.145 29.967 30.300 -0.313 0.000 0.856 15 R HN 0.237 nan 8.270 nan 0.000 0.437 16 R N -0.138 120.252 120.500 -0.183 0.000 2.081 16 R HA -0.107 4.215 4.340 -0.030 0.000 0.235 16 R C 2.097 178.311 176.300 -0.143 0.000 1.131 16 R CA 1.495 57.491 56.100 -0.174 0.000 0.960 16 R CB -0.286 29.960 30.300 -0.090 0.000 0.856 16 R HN 0.331 nan 8.270 nan 0.000 0.436 17 A N 0.964 123.717 122.820 -0.111 0.000 1.902 17 A HA -0.145 4.157 4.320 -0.030 0.000 0.217 17 A C 2.128 179.666 177.584 -0.077 0.000 1.181 17 A CA 1.402 53.394 52.037 -0.074 0.000 0.623 17 A CB -0.470 18.496 19.000 -0.056 0.000 0.818 17 A HN 0.355 nan 8.150 nan 0.000 0.443 18 I N -0.367 120.143 120.570 -0.099 0.000 2.179 18 I HA -0.257 3.895 4.170 -0.030 0.000 0.242 18 I C 2.357 178.423 176.117 -0.084 0.000 1.088 18 I CA 1.184 62.447 61.300 -0.062 0.000 1.357 18 I CB -0.279 37.712 38.000 -0.016 0.000 1.051 18 I HN 0.288 nan 8.210 nan 0.000 0.409 19 L N -0.025 121.111 121.223 -0.146 0.000 2.093 19 L HA -0.196 4.126 4.340 -0.030 0.000 0.208 19 L C 2.078 178.881 176.870 -0.110 0.000 1.085 19 L CA 1.046 55.771 54.840 -0.192 0.000 0.755 19 L CB -0.693 41.135 42.059 -0.386 0.000 0.904 19 L HN 0.236 nan 8.230 nan 0.000 0.435 20 D N 0.453 120.797 120.400 -0.094 0.000 2.117 20 D HA -0.150 4.472 4.640 -0.030 0.000 0.197 20 D C 2.247 178.541 176.300 -0.011 0.000 0.987 20 D CA 1.505 55.502 54.000 -0.004 0.000 0.829 20 D CB -0.020 40.783 40.800 0.006 0.000 0.961 20 D HN 0.284 nan 8.370 nan 0.000 0.460 21 A N 0.847 123.649 122.820 -0.030 0.000 1.930 21 A HA -0.008 4.294 4.320 -0.030 0.000 0.217 21 A C 2.285 179.846 177.584 -0.038 0.000 1.175 21 A CA 2.026 54.048 52.037 -0.025 0.000 0.627 21 A CB -0.645 18.341 19.000 -0.024 0.000 0.815 21 A HN 0.227 nan 8.150 nan 0.000 0.443 22 A N -0.486 122.300 122.820 -0.056 0.000 1.902 22 A HA -0.128 4.174 4.320 -0.030 0.000 0.217 22 A C 2.262 179.791 177.584 -0.092 0.000 1.181 22 A CA 1.802 53.789 52.037 -0.083 0.000 0.623 22 A CB -0.542 18.399 19.000 -0.099 0.000 0.818 22 A HN 0.522 nan 8.150 nan 0.000 0.443 23 M N -0.722 118.853 119.600 -0.042 0.000 2.080 23 M HA -0.144 4.318 4.480 -0.030 0.000 0.260 23 M C 2.175 178.450 176.300 -0.042 0.000 1.068 23 M CA 1.549 56.834 55.300 -0.025 0.000 1.109 23 M CB -0.511 32.115 32.600 0.043 0.000 1.342 23 M HN 0.396 nan 8.290 nan 0.000 0.405 24 L N -0.910 120.301 121.223 -0.021 0.000 2.056 24 L HA -0.184 4.138 4.340 -0.030 0.000 0.207 24 L C 2.348 179.210 176.870 -0.014 0.000 1.078 24 L CA 0.913 55.748 54.840 -0.009 0.000 0.749 24 L CB -0.606 41.457 42.059 0.006 0.000 0.901 24 L HN 0.138 nan 8.230 nan 0.000 0.433 25 V N -0.233 119.666 119.914 -0.024 0.000 2.346 25 V HA -0.208 3.894 4.120 -0.030 0.000 0.244 25 V C 2.246 178.314 176.094 -0.043 0.000 1.037 25 V CA 1.351 63.656 62.300 0.008 0.000 1.029 25 V CB -0.243 31.573 31.823 -0.011 0.000 0.663 25 V HN 0.316 nan 8.190 nan 0.000 0.454 26 L N 0.247 121.355 121.223 -0.191 0.000 2.291 26 L HA -0.040 4.282 4.340 -0.030 0.000 0.214 26 L C 2.648 179.272 176.870 -0.409 0.000 1.120 26 L CA 1.056 55.647 54.840 -0.416 0.000 0.799 26 L CB -0.715 40.861 42.059 -0.805 0.000 0.925 26 L HN 0.346 nan 8.230 nan 0.000 0.446 27 A N -0.214 122.458 122.820 -0.247 0.000 1.978 27 A HA -0.214 4.088 4.320 -0.030 0.000 0.220 27 A C 1.831 179.336 177.584 -0.132 0.000 1.170 27 A CA 2.023 53.975 52.037 -0.142 0.000 0.636 27 A CB -0.243 18.716 19.000 -0.069 0.000 0.810 27 A HN 0.384 nan 8.150 nan 0.000 0.448 28 D N -2.229 118.058 120.400 -0.187 0.000 2.422 28 D HA 0.112 4.734 4.640 -0.030 0.000 0.218 28 D C -0.332 175.619 176.300 -0.580 0.000 1.047 28 D CA 0.597 54.376 54.000 -0.368 0.000 0.885 28 D CB 0.060 40.595 40.800 -0.441 0.000 1.035 28 D HN 0.635 nan 8.370 nan 0.000 0.502 29 H N -0.229 118.800 119.070 -0.068 0.000 2.448 29 H HA 0.244 4.782 4.556 -0.030 0.000 0.237 29 H C -1.990 173.290 175.328 -0.080 0.000 1.391 29 H CA -1.281 54.736 56.048 -0.051 0.000 1.477 29 H CB 1.581 31.317 29.762 -0.043 0.000 1.520 29 H HN -0.112 nan 8.280 nan 0.000 0.502 30 P HA -0.128 nan 4.420 nan 0.000 0.225 30 P C 1.306 178.681 177.300 0.125 0.000 1.148 30 P CA 1.173 64.297 63.100 0.039 0.000 0.779 30 P CB 0.299 32.155 31.700 0.261 0.000 0.780 31 T N -4.605 110.010 114.554 0.102 0.000 3.134 31 T HA 0.506 4.838 4.350 -0.030 0.000 0.260 31 T C 0.771 175.505 174.700 0.056 0.000 1.027 31 T CA -0.475 61.678 62.100 0.089 0.000 0.913 31 T CB -0.562 68.352 68.868 0.077 0.000 1.046 31 T HN 0.009 nan 8.240 nan 0.000 0.553 32 A N 1.439 124.284 122.820 0.042 0.000 2.561 32 A HA 0.619 4.921 4.320 -0.030 0.000 0.234 32 A C 0.995 178.583 177.584 0.006 0.000 1.055 32 A CA -0.080 51.963 52.037 0.010 0.000 0.756 32 A CB -0.509 18.488 19.000 -0.006 0.000 0.986 32 A HN 0.920 nan 8.150 nan 0.000 0.505 33 A N 1.526 124.345 122.820 -0.001 0.000 2.425 33 A HA 0.430 4.732 4.320 -0.030 0.000 0.242 33 A C 1.036 178.626 177.584 0.011 0.000 1.077 33 A CA -0.416 51.626 52.037 0.010 0.000 0.781 33 A CB -0.049 18.954 19.000 0.007 0.000 1.020 33 A HN 0.930 nan 8.150 nan 0.000 0.494 34 L N 2.416 123.656 121.223 0.027 0.000 2.187 34 L HA -0.087 4.235 4.340 -0.030 0.000 0.213 34 L C 2.652 179.544 176.870 0.036 0.000 1.100 34 L CA 2.217 57.080 54.840 0.037 0.000 0.765 34 L CB -1.386 40.712 42.059 0.065 0.000 0.904 34 L HN 0.928 nan 8.230 nan 0.000 0.437 35 G N -0.960 107.857 108.800 0.029 0.000 2.418 35 G HA2 -0.283 3.659 3.960 -0.030 0.000 0.217 35 G HA3 -0.283 3.659 3.960 -0.030 0.000 0.217 35 G C 1.284 176.186 174.900 0.004 0.000 1.158 35 G CA 0.849 45.961 45.100 0.020 0.000 0.771 35 G HN 0.331 nan 8.290 nan 0.000 0.545 36 D N 0.300 120.694 120.400 -0.010 0.000 2.144 36 D HA -0.032 4.590 4.640 -0.030 0.000 0.200 36 D C 2.483 178.771 176.300 -0.020 0.000 0.978 36 D CA 0.391 54.374 54.000 -0.028 0.000 0.833 36 D CB -0.087 40.681 40.800 -0.054 0.000 0.961 36 D HN 0.381 nan 8.370 nan 0.000 0.470 37 I N 0.682 121.245 120.570 -0.012 0.000 2.202 37 I HA -0.223 3.929 4.170 -0.030 0.000 0.242 37 I C 2.398 178.516 176.117 0.001 0.000 1.091 37 I CA 0.911 62.204 61.300 -0.012 0.000 1.368 37 I CB -0.220 37.771 38.000 -0.016 0.000 1.058 37 I HN -0.055 nan 8.210 nan 0.000 0.410 38 A N 0.888 123.719 122.820 0.018 0.000 1.883 38 A HA -0.252 4.050 4.320 -0.030 0.000 0.217 38 A C 2.552 180.144 177.584 0.015 0.000 1.186 38 A CA 2.192 54.245 52.037 0.028 0.000 0.624 38 A CB -1.050 17.977 19.000 0.045 0.000 0.822 38 A HN 0.438 nan 8.150 nan 0.000 0.444 39 A N -0.271 122.554 122.820 0.007 0.000 1.908 39 A HA 0.107 4.409 4.320 -0.030 0.000 0.218 39 A C 2.477 180.060 177.584 -0.002 0.000 1.181 39 A CA 2.289 54.327 52.037 0.001 0.000 0.627 39 A CB -1.038 17.959 19.000 -0.006 0.000 0.818 39 A HN 1.205 nan 8.150 nan 0.000 0.445 40 A N -0.781 122.036 122.820 -0.006 0.000 2.067 40 A HA 0.289 4.591 4.320 -0.030 0.000 0.219 40 A C 2.182 179.763 177.584 -0.005 0.000 1.158 40 A CA 1.679 53.712 52.037 -0.006 0.000 0.661 40 A CB -0.570 18.425 19.000 -0.008 0.000 0.801 40 A HN 1.059 nan 8.150 nan 0.000 0.452 41 A N -2.006 120.812 122.820 -0.005 0.000 2.238 41 A HA 0.437 4.739 4.320 -0.030 0.000 0.210 41 A C 1.706 179.289 177.584 -0.003 0.000 1.179 41 A CA 1.100 53.132 52.037 -0.008 0.000 0.827 41 A CB -0.617 18.376 19.000 -0.012 0.000 0.856 41 A HN 1.795 nan 8.150 nan 0.000 0.488 42 G N -0.958 107.843 108.800 0.002 0.000 2.137 42 G HA2 -0.065 3.878 3.960 -0.030 0.000 0.237 42 G HA3 -0.065 3.878 3.960 -0.030 0.000 0.237 42 G C 0.274 175.181 174.900 0.012 0.000 1.002 42 G CA 0.720 45.823 45.100 0.005 0.000 0.702 42 G HN 1.846 nan 8.290 nan 0.000 0.515 43 V N -2.512 117.412 119.914 0.017 0.000 3.074 43 V HA 1.025 5.127 4.120 -0.030 0.000 0.314 43 V C 0.782 176.898 176.094 0.035 0.000 1.117 43 V CA -0.177 62.141 62.300 0.030 0.000 1.014 43 V CB 1.740 33.588 31.823 0.041 0.000 1.057 43 V HN 1.326 nan 8.190 nan 0.000 0.438 44 G N 0.799 109.624 108.800 0.042 0.000 2.562 44 G HA2 0.394 4.336 3.960 -0.030 0.000 0.275 44 G HA3 0.394 4.336 3.960 -0.030 0.000 0.275 44 G C 0.386 175.323 174.900 0.061 0.000 1.196 44 G CA -0.553 44.571 45.100 0.040 0.000 0.908 44 G HN 0.947 nan 8.290 nan 0.000 0.524 45 R N -0.372 120.162 120.500 0.057 0.000 2.091 45 R HA -0.164 4.158 4.340 -0.030 0.000 0.238 45 R C 3.041 179.412 176.300 0.118 0.000 1.136 45 R CA 1.954 58.107 56.100 0.088 0.000 0.959 45 R CB -0.269 30.073 30.300 0.068 0.000 0.856 45 R HN 0.631 nan 8.270 nan 0.000 0.437 46 S N -0.255 115.483 115.700 0.063 0.000 2.399 46 S HA -0.135 4.317 4.470 -0.030 0.000 0.231 46 S C 1.898 176.562 174.600 0.106 0.000 1.022 46 S CA 1.691 59.923 58.200 0.053 0.000 0.983 46 S CB -0.456 62.743 63.200 -0.002 0.000 0.803 46 S HN 0.214 nan 8.310 nan 0.000 0.480 47 T N 2.568 117.188 114.554 0.111 0.000 2.674 47 T HA -0.056 4.276 4.350 -0.030 0.000 0.265 47 T C 1.935 176.785 174.700 0.251 0.000 1.039 47 T CA 1.609 63.805 62.100 0.160 0.000 1.150 47 T CB -0.739 68.219 68.868 0.149 0.000 0.864 47 T HN 0.312 nan 8.240 nan 0.000 0.427 48 V N 1.210 121.258 119.914 0.223 0.000 2.332 48 V HA -0.239 3.863 4.120 -0.030 0.000 0.248 48 V C 2.415 178.658 176.094 0.248 0.000 1.055 48 V CA 1.707 64.163 62.300 0.260 0.000 1.038 48 V CB -0.763 31.182 31.823 0.203 0.000 0.651 48 V HN 0.604 nan 8.190 nan 0.000 0.450 49 H N 0.107 119.246 119.070 0.115 0.000 2.387 49 H HA -0.178 4.361 4.556 -0.029 0.000 0.299 49 H C 2.612 177.941 175.328 0.002 0.000 1.099 49 H CA 2.264 58.352 56.048 0.067 0.000 1.315 49 H CB 0.111 29.894 29.762 0.036 0.000 1.380 49 H HN 0.307 nan 8.280 nan 0.000 0.513 50 R N -0.341 120.208 120.500 0.081 0.000 2.120 50 R HA -0.158 4.164 4.340 -0.030 0.000 0.234 50 R C 1.690 177.794 176.300 -0.325 0.000 1.123 50 R CA 1.471 57.494 56.100 -0.128 0.000 0.975 50 R CB -0.062 30.110 30.300 -0.214 0.000 0.866 50 R HN 0.289 nan 8.270 nan 0.000 0.446 51 Y N -1.779 118.359 120.300 -0.270 0.000 2.347 51 Y HA 0.032 4.564 4.550 -0.030 0.000 0.294 51 Y C 0.042 175.440 175.900 -0.836 0.000 1.117 51 Y CA 0.494 58.207 58.100 -0.644 0.000 1.184 51 Y CB 0.495 38.380 38.460 -0.958 0.000 1.047 51 Y HN -0.048 nan 8.280 nan 0.000 0.546 52 Y N -0.842 119.515 120.300 0.094 0.000 2.609 52 Y HA 0.353 4.885 4.550 -0.031 0.000 0.350 52 Y C -2.168 173.644 175.900 -0.146 0.000 1.050 52 Y CA -3.663 54.431 58.100 -0.010 0.000 1.290 52 Y CB 0.743 39.202 38.460 -0.002 0.000 1.094 52 Y HN -0.091 nan 8.280 nan 0.000 0.583 53 P HA -0.139 nan 4.420 nan 0.000 0.218 53 P C -0.192 176.933 177.300 -0.292 0.000 1.148 53 P CA 1.594 64.564 63.100 -0.216 0.000 0.822 53 P CB 0.628 32.296 31.700 -0.053 0.000 0.784 54 E N -2.274 117.858 120.200 -0.113 0.000 2.336 54 E HA 0.253 4.585 4.350 -0.030 0.000 0.267 54 E C 0.600 177.177 176.600 -0.038 0.000 0.906 54 E CA -0.876 55.478 56.400 -0.077 0.000 0.781 54 E CB 1.720 31.403 29.700 -0.029 0.000 1.261 54 E HN -0.200 nan 8.360 nan 0.000 0.436 55 R N 0.727 121.211 120.500 -0.028 0.000 2.105 55 R HA -0.148 4.174 4.340 -0.030 0.000 0.239 55 R C 1.576 177.866 176.300 -0.018 0.000 1.135 55 R CA 2.161 58.253 56.100 -0.013 0.000 0.967 55 R CB -0.112 30.193 30.300 0.008 0.000 0.861 55 R HN 0.495 nan 8.270 nan 0.000 0.442 56 T N 1.135 115.679 114.554 -0.016 0.000 2.746 56 T HA -0.123 4.209 4.350 -0.030 0.000 0.267 56 T C 1.070 175.751 174.700 -0.032 0.000 1.039 56 T CA 1.531 63.615 62.100 -0.026 0.000 1.142 56 T CB -0.314 68.538 68.868 -0.026 0.000 0.866 56 T HN 0.357 nan 8.240 nan 0.000 0.444 57 D N 1.067 121.463 120.400 -0.006 0.000 2.104 57 D HA -0.087 4.535 4.640 -0.030 0.000 0.194 57 D C 2.078 178.334 176.300 -0.073 0.000 0.994 57 D CA 0.815 54.835 54.000 0.034 0.000 0.830 57 D CB -0.498 40.386 40.800 0.140 0.000 0.959 57 D HN 0.225 nan 8.370 nan 0.000 0.452 58 L N 0.836 121.958 121.223 -0.168 0.000 2.046 58 L HA -0.110 4.212 4.340 -0.030 0.000 0.208 58 L C 2.229 178.917 176.870 -0.304 0.000 1.077 58 L CA 1.379 55.923 54.840 -0.494 0.000 0.747 58 L CB -0.616 41.270 42.059 -0.289 0.000 0.896 58 L HN 0.012 nan 8.230 nan 0.000 0.432 59 L N -0.895 120.255 121.223 -0.122 0.000 2.083 59 L HA -0.186 4.136 4.340 -0.030 0.000 0.209 59 L C 2.768 179.608 176.870 -0.050 0.000 1.083 59 L CA 1.348 56.171 54.840 -0.028 0.000 0.752 59 L CB -0.505 41.568 42.059 0.023 0.000 0.899 59 L HN 0.273 nan 8.230 nan 0.000 0.433 60 R N -0.187 120.265 120.500 -0.079 0.000 2.090 60 R HA -0.049 4.273 4.340 -0.030 0.000 0.228 60 R C 2.467 178.743 176.300 -0.040 0.000 1.110 60 R CA 1.092 57.152 56.100 -0.068 0.000 0.973 60 R CB -0.378 29.882 30.300 -0.067 0.000 0.869 60 R HN 0.310 nan 8.270 nan 0.000 0.440 61 A N 1.467 124.235 122.820 -0.086 0.000 1.902 61 A HA -0.170 4.132 4.320 -0.030 0.000 0.217 61 A C 2.075 179.642 177.584 -0.028 0.000 1.181 61 A CA 1.144 53.139 52.037 -0.070 0.000 0.623 61 A CB -0.470 18.410 19.000 -0.201 0.000 0.818 61 A HN 0.248 nan 8.150 nan 0.000 0.443 62 L N -0.153 121.025 121.223 -0.075 0.000 2.017 62 L HA -0.071 4.251 4.340 -0.030 0.000 0.208 62 L C 2.602 179.555 176.870 0.139 0.000 1.073 62 L CA 2.352 57.207 54.840 0.024 0.000 0.745 62 L CB -0.939 41.123 42.059 0.006 0.000 0.894 62 L HN 0.329 nan 8.230 nan 0.000 0.432 63 A N -0.313 122.583 122.820 0.127 0.000 1.877 63 A HA -0.248 4.054 4.320 -0.030 0.000 0.216 63 A C 2.563 180.367 177.584 0.366 0.000 1.186 63 A CA 1.801 53.979 52.037 0.235 0.000 0.620 63 A CB -0.694 18.352 19.000 0.076 0.000 0.822 63 A HN 0.530 nan 8.150 nan 0.000 0.443 64 R N -1.458 119.209 120.500 0.278 0.000 2.081 64 R HA -0.232 4.090 4.340 -0.030 0.000 0.235 64 R C 2.191 178.640 176.300 0.248 0.000 1.131 64 R CA 2.012 58.277 56.100 0.275 0.000 0.960 64 R CB -0.447 29.909 30.300 0.093 0.000 0.856 64 R HN 0.742 nan 8.270 nan 0.000 0.436 65 H N -0.278 118.855 119.070 0.104 0.000 2.353 65 H HA -0.047 4.493 4.556 -0.027 0.000 0.300 65 H C 1.815 177.182 175.328 0.065 0.000 1.090 65 H CA 1.930 58.021 56.048 0.072 0.000 1.327 65 H CB -0.130 29.654 29.762 0.038 0.000 1.383 65 H HN 0.018 nan 8.280 nan 0.000 0.508 66 V N 0.173 120.111 119.914 0.040 0.000 2.343 66 V HA -0.260 3.842 4.120 -0.030 0.000 0.247 66 V C 2.298 178.346 176.094 -0.077 0.000 1.051 66 V CA 2.306 64.590 62.300 -0.028 0.000 1.036 66 V CB -0.699 31.181 31.823 0.096 0.000 0.654 66 V HN 0.570 nan 8.190 nan 0.000 0.451 67 H N 0.423 119.372 119.070 -0.201 0.000 2.353 67 H HA -0.148 4.376 4.556 -0.053 0.000 0.300 67 H C 2.066 177.245 175.328 -0.248 0.000 1.090 67 H CA 1.987 57.785 56.048 -0.416 0.000 1.327 67 H CB -0.141 29.075 29.762 -0.910 0.000 1.383 67 H HN 0.393 nan 8.280 nan 0.000 0.508 68 D N 0.039 120.361 120.400 -0.130 0.000 2.117 68 D HA -0.139 4.483 4.640 -0.030 0.000 0.197 68 D C 2.396 178.577 176.300 -0.198 0.000 0.987 68 D CA 1.034 54.954 54.000 -0.133 0.000 0.829 68 D CB -0.273 40.530 40.800 0.004 0.000 0.961 68 D HN 0.400 nan 8.370 nan 0.000 0.460 69 L N 0.351 121.429 121.223 -0.242 0.000 2.083 69 L HA -0.143 4.179 4.340 -0.030 0.000 0.209 69 L C 2.549 179.336 176.870 -0.138 0.000 1.083 69 L CA 0.844 55.565 54.840 -0.198 0.000 0.752 69 L CB -0.406 41.512 42.059 -0.236 0.000 0.899 69 L HN 0.006 nan 8.230 nan 0.000 0.433 70 S N 0.237 115.836 115.700 -0.169 0.000 2.356 70 S HA -0.171 4.281 4.470 -0.030 0.000 0.223 70 S C 1.862 176.370 174.600 -0.153 0.000 1.032 70 S CA 1.508 59.635 58.200 -0.122 0.000 1.005 70 S CB -0.183 62.921 63.200 -0.160 0.000 0.867 70 S HN 0.427 nan 8.310 nan 0.000 0.449 71 N N 1.788 120.307 118.700 -0.301 0.000 2.166 71 N HA -0.005 4.717 4.740 -0.030 0.000 0.186 71 N C 1.851 177.287 175.510 -0.124 0.000 1.019 71 N CA 1.355 54.260 53.050 -0.241 0.000 0.856 71 N CB -0.847 37.441 38.487 -0.332 0.000 0.993 71 N HN 0.540 nan 8.380 nan 0.000 0.426 72 A N 0.754 123.510 122.820 -0.108 0.000 1.930 72 A HA 0.076 4.378 4.320 -0.030 0.000 0.217 72 A C 2.333 179.895 177.584 -0.037 0.000 1.175 72 A CA 1.735 53.735 52.037 -0.062 0.000 0.627 72 A CB -0.685 18.283 19.000 -0.054 0.000 0.815 72 A HN 0.306 nan 8.150 nan 0.000 0.443 73 A N -0.047 122.755 122.820 -0.029 0.000 1.930 73 A HA -0.034 4.268 4.320 -0.030 0.000 0.217 73 A C 2.083 179.673 177.584 0.010 0.000 1.175 73 A CA 1.403 53.441 52.037 0.002 0.000 0.627 73 A CB -0.557 18.459 19.000 0.027 0.000 0.815 73 A HN 0.499 nan 8.150 nan 0.000 0.443 74 I N -0.175 120.400 120.570 0.008 0.000 2.179 74 I HA -0.221 3.931 4.170 -0.030 0.000 0.242 74 I C 2.432 178.541 176.117 -0.014 0.000 1.088 74 I CA 1.307 62.613 61.300 0.010 0.000 1.357 74 I CB -0.417 37.595 38.000 0.019 0.000 1.051 74 I HN 0.342 nan 8.210 nan 0.000 0.409 75 E N 0.745 120.930 120.200 -0.025 0.000 2.077 75 E HA -0.258 4.074 4.350 -0.030 0.000 0.193 75 E C 2.240 178.829 176.600 -0.018 0.000 0.989 75 E CA 1.136 57.521 56.400 -0.025 0.000 0.800 75 E CB -0.373 29.310 29.700 -0.029 0.000 0.746 75 E HN 0.445 nan 8.360 nan 0.000 0.452 76 R N 0.609 121.101 120.500 -0.014 0.000 2.096 76 R HA -0.082 4.240 4.340 -0.030 0.000 0.235 76 R C 2.277 178.572 176.300 -0.007 0.000 1.127 76 R CA 1.287 57.382 56.100 -0.008 0.000 0.968 76 R CB -0.178 30.119 30.300 -0.005 0.000 0.861 76 R HN 0.152 nan 8.270 nan 0.000 0.440 77 A N 0.506 123.322 122.820 -0.006 0.000 2.015 77 A HA -0.136 4.166 4.320 -0.030 0.000 0.219 77 A C 0.396 177.970 177.584 -0.017 0.000 1.163 77 A CA 1.054 53.087 52.037 -0.008 0.000 0.646 77 A CB -0.177 18.822 19.000 -0.003 0.000 0.806 77 A HN 0.551 nan 8.150 nan 0.000 0.448 78 D N -1.829 118.558 120.400 -0.021 0.000 2.927 78 D HA -0.112 4.510 4.640 -0.030 0.000 0.236 78 D C -1.680 174.599 176.300 -0.034 0.000 1.163 78 D CA 0.843 54.828 54.000 -0.025 0.000 0.801 78 D CB -0.574 40.215 40.800 -0.019 0.000 0.975 78 D HN 0.267 nan 8.370 nan 0.000 0.413 79 P HA -0.122 nan 4.420 nan 0.000 0.218 79 P C 1.369 178.633 177.300 -0.059 0.000 1.149 79 P CA 2.012 65.073 63.100 -0.065 0.000 0.817 79 P CB -0.028 31.614 31.700 -0.097 0.000 0.785 80 T N -5.300 109.224 114.554 -0.050 0.000 3.148 80 T HA 0.093 4.425 4.350 -0.030 0.000 0.253 80 T C 0.870 175.550 174.700 -0.032 0.000 1.134 80 T CA -0.145 61.929 62.100 -0.043 0.000 1.051 80 T CB -0.639 68.207 68.868 -0.038 0.000 0.959 80 T HN -0.063 nan 8.240 nan 0.000 0.525 81 S N 0.784 116.467 115.700 -0.029 0.000 2.465 81 S HA 0.572 5.024 4.470 -0.030 0.000 0.279 81 S C 0.857 175.444 174.600 -0.021 0.000 1.201 81 S CA 0.325 58.512 58.200 -0.023 0.000 1.053 81 S CB -0.497 62.691 63.200 -0.019 0.000 0.953 81 S HN 1.200 nan 8.310 nan 0.000 0.488 82 G N 5.829 114.618 108.800 -0.018 0.000 2.741 82 G HA2 -0.169 3.773 3.960 -0.030 0.000 0.222 82 G HA3 -0.169 3.773 3.960 -0.030 0.000 0.222 82 G C -2.910 171.978 174.900 -0.019 0.000 1.364 82 G CA -0.849 44.242 45.100 -0.016 0.000 0.866 82 G HN 0.708 nan 8.290 nan 0.000 0.555 83 P HA 0.326 nan 4.420 nan 0.000 0.266 83 P C 1.308 178.595 177.300 -0.021 0.000 1.195 83 P CA -0.205 62.886 63.100 -0.016 0.000 0.768 83 P CB 0.814 32.507 31.700 -0.012 0.000 0.838 84 V N 1.842 121.742 119.914 -0.024 0.000 2.407 84 V HA -0.253 3.849 4.120 -0.030 0.000 0.248 84 V C 1.922 177.999 176.094 -0.028 0.000 1.055 84 V CA 2.347 64.628 62.300 -0.032 0.000 1.049 84 V CB -1.030 30.773 31.823 -0.034 0.000 0.662 84 V HN 0.638 nan 8.190 nan 0.000 0.455 85 D N 0.412 120.801 120.400 -0.019 0.000 2.078 85 D HA -0.165 4.457 4.640 -0.030 0.000 0.193 85 D C 2.155 178.447 176.300 -0.012 0.000 0.990 85 D CA 1.665 55.656 54.000 -0.014 0.000 0.827 85 D CB -0.219 40.575 40.800 -0.009 0.000 0.975 85 D HN 0.343 nan 8.370 nan 0.000 0.451 86 A N 0.364 123.178 122.820 -0.011 0.000 1.940 86 A HA -0.018 4.284 4.320 -0.030 0.000 0.219 86 A C 2.340 179.916 177.584 -0.012 0.000 1.176 86 A CA 2.312 54.344 52.037 -0.008 0.000 0.631 86 A CB -1.098 17.898 19.000 -0.007 0.000 0.814 86 A HN 0.355 nan 8.150 nan 0.000 0.446 87 A N -0.278 122.530 122.820 -0.021 0.000 1.877 87 A HA -0.026 4.276 4.320 -0.030 0.000 0.216 87 A C 2.169 179.734 177.584 -0.032 0.000 1.186 87 A CA 1.469 53.489 52.037 -0.029 0.000 0.620 87 A CB -0.620 18.356 19.000 -0.040 0.000 0.822 87 A HN 0.465 nan 8.150 nan 0.000 0.443 88 L N -1.071 120.131 121.223 -0.034 0.000 2.083 88 L HA -0.196 4.126 4.340 -0.030 0.000 0.209 88 L C 2.865 179.738 176.870 0.005 0.000 1.083 88 L CA 1.402 56.230 54.840 -0.020 0.000 0.752 88 L CB -0.448 41.605 42.059 -0.011 0.000 0.899 88 L HN 0.363 nan 8.230 nan 0.000 0.433 89 R N -0.338 120.159 120.500 -0.004 0.000 2.081 89 R HA -0.140 4.182 4.340 -0.030 0.000 0.235 89 R C 2.435 178.735 176.300 -0.001 0.000 1.131 89 R CA 1.227 57.324 56.100 -0.004 0.000 0.960 89 R CB -0.276 30.025 30.300 0.001 0.000 0.856 89 R HN 0.332 nan 8.270 nan 0.000 0.436 90 R N 0.129 120.628 120.500 -0.001 0.000 2.081 90 R HA -0.110 4.212 4.340 -0.030 0.000 0.235 90 R C 2.308 178.613 176.300 0.008 0.000 1.131 90 R CA 1.491 57.592 56.100 0.001 0.000 0.960 90 R CB -0.462 29.835 30.300 -0.004 0.000 0.856 90 R HN 0.083 nan 8.270 nan 0.000 0.436 91 V N 0.501 120.420 119.914 0.008 0.000 2.261 91 V HA -0.222 3.880 4.120 -0.030 0.000 0.246 91 V C 2.382 178.507 176.094 0.052 0.000 1.047 91 V CA 1.670 63.988 62.300 0.030 0.000 1.015 91 V CB -0.348 31.480 31.823 0.008 0.000 0.642 91 V HN 0.124 nan 8.190 nan 0.000 0.446 92 V N -0.208 119.726 119.914 0.033 0.000 2.343 92 V HA -0.287 3.815 4.120 -0.030 0.000 0.247 92 V C 2.410 178.474 176.094 -0.050 0.000 1.051 92 V CA 2.187 64.465 62.300 -0.037 0.000 1.036 92 V CB -0.674 31.095 31.823 -0.090 0.000 0.654 92 V HN 0.614 nan 8.190 nan 0.000 0.451 93 E N 0.689 120.875 120.200 -0.023 0.000 2.058 93 E HA -0.210 4.122 4.350 -0.030 0.000 0.194 93 E C 2.352 178.956 176.600 0.007 0.000 0.997 93 E CA 1.867 58.259 56.400 -0.013 0.000 0.801 93 E CB -0.264 29.437 29.700 0.003 0.000 0.746 93 E HN 0.758 nan 8.360 nan 0.000 0.450 94 S N 0.403 116.117 115.700 0.024 0.000 2.428 94 S HA -0.100 4.352 4.470 -0.030 0.000 0.230 94 S C 1.902 176.549 174.600 0.079 0.000 1.014 94 S CA 0.421 58.647 58.200 0.044 0.000 0.957 94 S CB 0.006 63.228 63.200 0.037 0.000 0.784 94 S HN 0.083 nan 8.310 nan 0.000 0.499 95 Q N 1.520 121.378 119.800 0.097 0.000 2.079 95 Q HA 0.145 4.467 4.340 -0.030 0.000 0.200 95 Q C 2.317 178.419 176.000 0.170 0.000 0.974 95 Q CA 1.089 57.005 55.803 0.187 0.000 0.840 95 Q CB -0.740 28.148 28.738 0.251 0.000 0.898 95 Q HN 0.566 nan 8.270 nan 0.000 0.430 96 L N 1.013 122.228 121.223 -0.013 0.000 2.131 96 L HA -0.200 4.122 4.340 -0.030 0.000 0.210 96 L C 1.665 178.606 176.870 0.118 0.000 1.092 96 L CA 0.920 55.718 54.840 -0.070 0.000 0.759 96 L CB -0.382 41.588 42.059 -0.149 0.000 0.903 96 L HN 0.098 nan 8.230 nan 0.000 0.435 97 D N 0.030 120.488 120.400 0.096 0.000 2.309 97 D HA -0.131 4.491 4.640 -0.030 0.000 0.212 97 D C 2.291 178.666 176.300 0.124 0.000 0.968 97 D CA 0.881 54.936 54.000 0.093 0.000 0.882 97 D CB -0.041 40.796 40.800 0.062 0.000 0.918 97 D HN 0.308 nan 8.370 nan 0.000 0.503 98 L N -0.255 121.078 121.223 0.183 0.000 2.201 98 L HA 0.029 4.351 4.340 -0.030 0.000 0.212 98 L C 1.459 178.419 176.870 0.149 0.000 1.105 98 L CA 0.683 55.618 54.840 0.158 0.000 0.775 98 L CB -0.686 41.479 42.059 0.177 0.000 0.913 98 L HN 0.139 nan 8.230 nan 0.000 0.440 99 G N -0.399 108.550 108.800 0.250 0.000 2.760 99 G HA2 -0.210 3.732 3.960 -0.030 0.000 0.246 99 G HA3 -0.210 3.732 3.960 -0.030 0.000 0.246 99 G C -2.113 172.842 174.900 0.091 0.000 1.359 99 G CA -0.239 44.978 45.100 0.195 0.000 0.861 99 G HN 0.058 nan 8.290 nan 0.000 0.541 100 P HA 0.027 nan 4.420 nan 0.000 0.234 100 P C 1.878 179.175 177.300 -0.006 0.000 1.167 100 P CA 0.821 63.933 63.100 0.021 0.000 0.763 100 P CB 0.123 31.857 31.700 0.057 0.000 0.835 101 I N 0.209 120.778 120.570 -0.002 0.000 2.423 101 I HA -0.202 3.950 4.170 -0.030 0.000 0.254 101 I C 2.094 178.263 176.117 0.087 0.000 1.151 101 I CA 1.167 62.497 61.300 0.050 0.000 1.421 101 I CB -0.688 37.330 38.000 0.030 0.000 1.079 101 I HN -0.233 nan 8.210 nan 0.000 0.431 102 V N 0.337 120.196 119.914 -0.092 0.000 2.343 102 V HA -0.292 3.810 4.120 -0.030 0.000 0.247 102 V C 2.478 178.600 176.094 0.046 0.000 1.051 102 V CA 1.994 64.231 62.300 -0.105 0.000 1.036 102 V CB -0.682 30.784 31.823 -0.594 0.000 0.654 102 V HN 0.393 nan 8.190 nan 0.000 0.451 103 L N -1.123 120.081 121.223 -0.030 0.000 2.042 103 L HA -0.211 4.111 4.340 -0.030 0.000 0.210 103 L C 2.400 179.443 176.870 0.289 0.000 1.076 103 L CA 1.992 56.944 54.840 0.187 0.000 0.749 103 L CB -0.725 41.443 42.059 0.182 0.000 0.893 103 L HN 0.351 nan 8.230 nan 0.000 0.432 104 F N 0.388 120.393 119.950 0.092 0.000 2.069 104 F HA -0.241 4.268 4.527 -0.032 0.000 0.298 104 F C 2.327 178.160 175.800 0.055 0.000 1.113 104 F CA 1.738 59.784 58.000 0.077 0.000 1.214 104 F CB -0.322 38.696 39.000 0.029 0.000 0.978 104 F HN -0.269 nan 8.300 nan 0.000 0.474 105 V N -0.711 119.285 119.914 0.137 0.000 2.343 105 V HA -0.331 3.771 4.120 -0.030 0.000 0.247 105 V C 2.018 177.925 176.094 -0.312 0.000 1.051 105 V CA 2.099 64.350 62.300 -0.081 0.000 1.036 105 V CB -0.930 30.919 31.823 0.042 0.000 0.654 105 V HN 0.423 nan 8.190 nan 0.000 0.451 106 Y N -2.295 117.893 120.300 -0.186 0.000 2.457 106 Y HA -0.088 4.439 4.550 -0.038 0.000 0.292 106 Y C 2.044 177.670 175.900 -0.456 0.000 1.125 106 Y CA 1.323 59.215 58.100 -0.347 0.000 1.254 106 Y CB -0.055 38.176 38.460 -0.382 0.000 1.012 106 Y HN 0.265 nan 8.280 nan 0.000 0.555 107 Y N -0.979 119.275 120.300 -0.077 0.000 2.481 107 Y HA 0.117 4.652 4.550 -0.025 0.000 0.258 107 Y C 0.996 176.759 175.900 -0.228 0.000 1.103 107 Y CA -0.263 57.767 58.100 -0.116 0.000 1.287 107 Y CB 0.310 38.734 38.460 -0.059 0.000 1.108 107 Y HN -0.205 nan 8.280 nan 0.000 0.529 108 E N 2.353 122.379 120.200 -0.291 0.000 2.265 108 E HA 0.032 4.364 4.350 -0.030 0.000 0.272 108 E C -1.927 174.521 176.600 -0.253 0.000 1.067 108 E CA -1.575 54.589 56.400 -0.394 0.000 0.900 108 E CB 1.219 30.426 29.700 -0.822 0.000 1.017 108 E HN 0.172 nan 8.360 nan 0.000 0.431 109 P HA -0.137 nan 4.420 nan 0.000 0.218 109 P C 1.151 178.371 177.300 -0.133 0.000 1.148 109 P CA 1.177 64.207 63.100 -0.116 0.000 0.822 109 P CB 0.225 31.884 31.700 -0.069 0.000 0.784 110 S N -2.194 113.424 115.700 -0.136 0.000 2.562 110 S HA 0.041 4.493 4.470 -0.030 0.000 0.221 110 S C 1.752 176.262 174.600 -0.150 0.000 0.975 110 S CA 0.214 58.343 58.200 -0.117 0.000 0.918 110 S CB -1.147 62.002 63.200 -0.085 0.000 0.772 110 S HN 0.039 nan 8.310 nan 0.000 0.531 111 I N 0.926 121.370 120.570 -0.210 0.000 2.185 111 I HA 0.033 4.185 4.170 -0.030 0.000 0.235 111 I C 1.999 177.929 176.117 -0.311 0.000 1.069 111 I CA 1.052 62.197 61.300 -0.257 0.000 1.354 111 I CB -0.256 37.550 38.000 -0.324 0.000 1.093 111 I HN 0.254 nan 8.210 nan 0.000 0.411 112 L N 0.921 121.918 121.223 -0.378 0.000 2.599 112 L HA 0.065 4.387 4.340 -0.030 0.000 0.230 112 L C 2.453 179.173 176.870 -0.250 0.000 1.141 112 L CA 0.005 54.599 54.840 -0.409 0.000 0.877 112 L CB -0.402 41.355 42.059 -0.503 0.000 1.009 112 L HN 0.228 nan 8.230 nan 0.000 0.447 113 A N -0.726 121.979 122.820 -0.191 0.000 2.070 113 A HA -0.184 4.118 4.320 -0.030 0.000 0.220 113 A C 1.127 178.643 177.584 -0.112 0.000 1.159 113 A CA 0.763 52.723 52.037 -0.129 0.000 0.656 113 A CB -0.350 18.588 19.000 -0.104 0.000 0.800 113 A HN 0.374 nan 8.150 nan 0.000 0.453 114 D N -0.323 119.999 120.400 -0.130 0.000 2.338 114 D HA 0.175 4.797 4.640 -0.030 0.000 0.255 114 D C -1.805 174.438 176.300 -0.096 0.000 1.237 114 D CA -1.810 52.129 54.000 -0.101 0.000 0.883 114 D CB 1.177 41.916 40.800 -0.101 0.000 1.087 114 D HN 0.027 nan 8.370 nan 0.000 0.485 115 P HA -0.121 nan 4.420 nan 0.000 0.216 115 P C 1.220 178.502 177.300 -0.030 0.000 1.150 115 P CA 1.964 65.036 63.100 -0.047 0.000 0.837 115 P CB 0.180 31.861 31.700 -0.031 0.000 0.786 116 E N 0.006 120.191 120.200 -0.025 0.000 2.038 116 E HA -0.223 4.109 4.350 -0.030 0.000 0.195 116 E C 1.943 178.554 176.600 0.018 0.000 1.000 116 E CA 1.735 58.133 56.400 -0.004 0.000 0.803 116 E CB -1.710 27.979 29.700 -0.018 0.000 0.750 116 E HN 0.137 nan 8.360 nan 0.000 0.448 117 L N 0.380 121.589 121.223 -0.023 0.000 2.093 117 L HA 0.163 4.485 4.340 -0.030 0.000 0.208 117 L C 2.776 179.650 176.870 0.006 0.000 1.085 117 L CA 2.152 56.992 54.840 0.001 0.000 0.755 117 L CB -0.726 41.268 42.059 -0.108 0.000 0.904 117 L HN 0.371 nan 8.230 nan 0.000 0.435 118 A N -0.655 122.106 122.820 -0.098 0.000 1.933 118 A HA -0.113 4.189 4.320 -0.030 0.000 0.218 118 A C 2.438 180.027 177.584 0.008 0.000 1.175 118 A CA 1.763 53.730 52.037 -0.117 0.000 0.628 118 A CB -1.030 17.896 19.000 -0.122 0.000 0.814 118 A HN 0.543 nan 8.150 nan 0.000 0.444 119 A N -1.612 121.233 122.820 0.041 0.000 1.873 119 A HA -0.080 4.222 4.320 -0.030 0.000 0.215 119 A C 2.117 179.763 177.584 0.104 0.000 1.186 119 A CA 1.553 53.628 52.037 0.062 0.000 0.616 119 A CB -0.873 18.162 19.000 0.059 0.000 0.823 119 A HN 0.641 nan 8.150 nan 0.000 0.442 120 Y N -0.647 119.661 120.300 0.014 0.000 2.151 120 Y HA -0.261 4.303 4.550 0.023 0.000 0.284 120 Y C 1.932 177.761 175.900 -0.118 0.000 1.166 120 Y CA 1.869 59.974 58.100 0.008 0.000 1.163 120 Y CB -0.516 37.972 38.460 0.047 0.000 0.974 120 Y HN 0.335 nan 8.280 nan 0.000 0.511 121 F N -0.295 119.447 119.950 -0.346 0.000 2.365 121 F HA -0.170 4.346 4.527 -0.019 0.000 0.300 121 F C 2.010 177.564 175.800 -0.410 0.000 1.090 121 F CA 1.370 58.912 58.000 -0.764 0.000 1.408 121 F CB -0.149 38.537 39.000 -0.524 0.000 1.060 121 F HN 0.050 nan 8.300 nan 0.000 0.534 122 D N 0.213 120.582 120.400 -0.051 0.000 2.363 122 D HA 0.021 4.643 4.640 -0.030 0.000 0.220 122 D C 0.179 176.473 176.300 -0.010 0.000 0.994 122 D CA 0.498 54.492 54.000 -0.009 0.000 0.890 122 D CB 0.032 40.841 40.800 0.014 0.000 0.906 122 D HN 0.106 nan 8.370 nan 0.000 0.530 123 I N -0.947 119.598 120.570 -0.040 0.000 2.354 123 I HA 0.488 4.641 4.170 -0.030 0.000 0.292 123 I C 1.202 177.306 176.117 -0.021 0.000 0.989 123 I CA -0.235 61.041 61.300 -0.039 0.000 1.188 123 I CB 2.004 39.940 38.000 -0.106 0.000 1.342 123 I HN 0.044 nan 8.210 nan 0.000 0.457 124 G N 4.139 112.917 108.800 -0.036 0.000 3.033 124 G HA2 -0.189 3.753 3.960 -0.030 0.000 0.208 124 G HA3 -0.189 3.753 3.960 -0.030 0.000 0.208 124 G C 0.260 175.145 174.900 -0.024 0.000 1.006 124 G CA 0.039 45.090 45.100 -0.082 0.000 0.808 124 G HN 0.653 nan 8.290 nan 0.000 0.499 125 D N 1.133 121.561 120.400 0.047 0.000 2.427 125 D HA 0.288 4.910 4.640 -0.030 0.000 0.224 125 D C 1.265 177.590 176.300 0.042 0.000 1.157 125 D CA 0.107 54.176 54.000 0.115 0.000 0.828 125 D CB 0.294 41.308 40.800 0.358 0.000 0.974 125 D HN 0.293 nan 8.370 nan 0.000 0.498 126 E N 0.893 121.098 120.200 0.009 0.000 2.153 126 E HA -0.055 4.277 4.350 -0.030 0.000 0.194 126 E C 2.119 178.696 176.600 -0.038 0.000 0.988 126 E CA 1.529 57.924 56.400 -0.009 0.000 0.811 126 E CB -0.292 29.402 29.700 -0.009 0.000 0.746 126 E HN 0.458 nan 8.360 nan 0.000 0.466 127 A N 0.364 123.156 122.820 -0.047 0.000 2.014 127 A HA -0.064 4.238 4.320 -0.030 0.000 0.218 127 A C 2.132 179.646 177.584 -0.117 0.000 1.163 127 A CA 0.741 52.738 52.037 -0.068 0.000 0.652 127 A CB -0.434 18.532 19.000 -0.057 0.000 0.808 127 A HN 0.181 nan 8.150 nan 0.000 0.449 128 I N -0.535 119.941 120.570 -0.157 0.000 2.252 128 I HA -0.179 3.973 4.170 -0.030 0.000 0.245 128 I C 2.259 178.194 176.117 -0.302 0.000 1.102 128 I CA 0.926 62.037 61.300 -0.315 0.000 1.385 128 I CB -0.339 37.356 38.000 -0.509 0.000 1.064 128 I HN 0.125 nan 8.210 nan 0.000 0.414 129 V N 0.973 120.772 119.914 -0.193 0.000 2.407 129 V HA -0.303 3.799 4.120 -0.030 0.000 0.248 129 V C 2.513 178.540 176.094 -0.110 0.000 1.055 129 V CA 2.135 64.351 62.300 -0.141 0.000 1.049 129 V CB -0.696 31.091 31.823 -0.060 0.000 0.662 129 V HN 0.512 nan 8.190 nan 0.000 0.455 130 E N 0.163 120.309 120.200 -0.090 0.000 2.070 130 E HA -0.230 4.102 4.350 -0.030 0.000 0.197 130 E C 2.207 178.758 176.600 -0.080 0.000 1.004 130 E CA 2.053 58.413 56.400 -0.068 0.000 0.805 130 E CB -0.106 29.560 29.700 -0.056 0.000 0.744 130 E HN 0.400 nan 8.360 nan 0.000 0.451 131 V N 1.224 121.072 119.914 -0.111 0.000 2.343 131 V HA -0.254 3.848 4.120 -0.030 0.000 0.247 131 V C 2.473 178.499 176.094 -0.113 0.000 1.051 131 V CA 1.541 63.775 62.300 -0.110 0.000 1.036 131 V CB -0.409 31.334 31.823 -0.134 0.000 0.654 131 V HN 0.343 nan 8.190 nan 0.000 0.451 132 L N 0.052 121.182 121.223 -0.156 0.000 2.083 132 L HA -0.176 4.146 4.340 -0.030 0.000 0.209 132 L C 2.456 179.280 176.870 -0.077 0.000 1.083 132 L CA 1.425 56.184 54.840 -0.134 0.000 0.752 132 L CB -0.771 41.175 42.059 -0.188 0.000 0.899 132 L HN 0.373 nan 8.230 nan 0.000 0.433 133 N N 0.368 119.028 118.700 -0.067 0.000 2.084 133 N HA -0.155 4.567 4.740 -0.030 0.000 0.190 133 N C 1.909 177.406 175.510 -0.021 0.000 1.030 133 N CA 1.238 54.270 53.050 -0.031 0.000 0.849 133 N CB -0.234 38.239 38.487 -0.023 0.000 1.012 133 N HN 0.264 nan 8.380 nan 0.000 0.423 134 R N 0.281 120.762 120.500 -0.032 0.000 2.120 134 R HA 0.034 4.356 4.340 -0.030 0.000 0.234 134 R C 1.389 177.679 176.300 -0.016 0.000 1.123 134 R CA 1.265 57.351 56.100 -0.023 0.000 0.975 134 R CB -0.131 30.152 30.300 -0.030 0.000 0.866 134 R HN 0.157 nan 8.270 nan 0.000 0.446 135 A N 0.350 123.156 122.820 -0.023 0.000 2.345 135 A HA 0.180 4.483 4.320 -0.030 0.000 0.225 135 A C 0.593 178.179 177.584 0.003 0.000 1.243 135 A CA -0.215 51.814 52.037 -0.014 0.000 0.875 135 A CB 0.256 19.241 19.000 -0.025 0.000 0.929 135 A HN 0.066 nan 8.150 nan 0.000 0.502 143 P HA 0.153 nan 4.420 nan 0.000 0.271 143 P C -2.604 174.817 177.300 0.201 0.000 1.233 143 P CA -0.863 62.308 63.100 0.118 0.000 0.795 143 P CB -0.028 31.697 31.700 0.042 0.000 0.936 144 P HA 0.005 nan 4.420 nan 0.000 0.260 144 P C 0.699 178.109 177.300 0.182 0.000 1.185 144 P CA 0.926 64.111 63.100 0.142 0.000 0.763 144 P CB 0.000 31.762 31.700 0.103 0.000 0.776 145 G N 3.152 112.047 108.800 0.158 0.000 2.168 145 G HA2 -0.260 3.683 3.960 -0.030 0.000 0.257 145 G HA3 -0.260 3.683 3.960 -0.030 0.000 0.257 145 G C 0.768 175.765 174.900 0.162 0.000 0.997 145 G CA 0.211 45.391 45.100 0.133 0.000 0.708 145 G HN 0.630 nan 8.290 nan 0.000 0.520 146 W N 0.159 121.470 121.300 0.017 0.000 2.407 146 W HA 0.058 4.702 4.660 -0.027 0.000 0.305 146 W C 2.253 178.714 176.519 -0.097 0.000 1.196 146 W CA 1.876 59.214 57.345 -0.011 0.000 1.311 146 W CB -0.557 28.922 29.460 0.032 0.000 1.135 146 W HN 0.527 nan 8.180 nan 0.000 0.514 147 A N 1.331 124.068 122.820 -0.138 0.000 1.917 147 A HA -0.292 4.010 4.320 -0.030 0.000 0.219 147 A C 2.108 179.562 177.584 -0.216 0.000 1.182 147 A CA 2.220 54.099 52.037 -0.263 0.000 0.633 147 A CB -1.218 17.681 19.000 -0.169 0.000 0.819 147 A HN 0.432 nan 8.150 nan 0.000 0.448 148 R N -0.386 120.046 120.500 -0.114 0.000 2.091 148 R HA -0.155 4.168 4.340 -0.030 0.000 0.238 148 R C 2.368 178.677 176.300 0.015 0.000 1.136 148 R CA 1.649 57.735 56.100 -0.023 0.000 0.959 148 R CB -0.296 30.044 30.300 0.065 0.000 0.856 148 R HN 0.566 nan 8.270 nan 0.000 0.437 149 R N -0.133 120.285 120.500 -0.137 0.000 2.096 149 R HA -0.090 4.232 4.340 -0.030 0.000 0.235 149 R C 2.302 178.395 176.300 -0.345 0.000 1.127 149 R CA 1.570 57.532 56.100 -0.231 0.000 0.968 149 R CB -0.308 29.713 30.300 -0.465 0.000 0.861 149 R HN 0.134 nan 8.270 nan 0.000 0.440 150 V N 0.759 120.347 119.914 -0.544 0.000 2.427 150 V HA -0.222 3.880 4.120 -0.030 0.000 0.248 150 V C 1.922 177.867 176.094 -0.247 0.000 1.051 150 V CA 1.565 63.597 62.300 -0.446 0.000 1.048 150 V CB -0.559 30.983 31.823 -0.468 0.000 0.666 150 V HN 0.200 nan 8.190 nan 0.000 0.456 151 F N 0.071 119.810 119.950 -0.352 0.000 2.069 151 F HA -0.223 4.289 4.527 -0.024 0.000 0.298 151 F C 1.990 177.543 175.800 -0.412 0.000 1.113 151 F CA 1.863 59.610 58.000 -0.421 0.000 1.214 151 F CB -0.369 38.286 39.000 -0.574 0.000 0.978 151 F HN 0.171 nan 8.300 nan 0.000 0.474 152 W N -0.029 121.215 121.300 -0.093 0.000 2.519 152 W HA 0.062 4.694 4.660 -0.046 0.000 0.266 152 W C 2.483 178.869 176.519 -0.223 0.000 1.253 152 W CA 0.871 58.115 57.345 -0.169 0.000 1.274 152 W CB -0.665 28.761 29.460 -0.058 0.000 1.114 152 W HN 0.103 nan 8.180 nan 0.000 0.596 153 A N 0.362 123.156 122.820 -0.043 0.000 1.898 153 A HA -0.156 4.146 4.320 -0.030 0.000 0.216 153 A C 1.908 179.422 177.584 -0.116 0.000 1.181 153 A CA 1.266 53.257 52.037 -0.076 0.000 0.620 153 A CB -0.908 18.020 19.000 -0.119 0.000 0.819 153 A HN 0.283 nan 8.150 nan 0.000 0.442 154 L N -1.061 120.029 121.223 -0.222 0.000 2.093 154 L HA -0.179 4.143 4.340 -0.030 0.000 0.208 154 L C 2.783 179.474 176.870 -0.299 0.000 1.085 154 L CA 0.838 55.526 54.840 -0.254 0.000 0.755 154 L CB -0.522 41.350 42.059 -0.312 0.000 0.904 154 L HN 0.322 nan 8.230 nan 0.000 0.435 155 M N -0.380 118.981 119.600 -0.399 0.000 2.108 155 M HA -0.265 4.197 4.480 -0.030 0.000 0.261 155 M C 2.281 178.512 176.300 -0.116 0.000 1.066 155 M CA 1.707 56.800 55.300 -0.345 0.000 1.107 155 M CB -1.038 31.433 32.600 -0.216 0.000 1.356 155 M HN 0.362 nan 8.290 nan 0.000 0.406 156 Q N -0.140 119.698 119.800 0.064 0.000 2.061 156 Q HA -0.166 4.156 4.340 -0.030 0.000 0.204 156 Q C 1.989 178.058 176.000 0.115 0.000 0.984 156 Q CA 2.181 58.097 55.803 0.188 0.000 0.846 156 Q CB -0.076 28.738 28.738 0.126 0.000 0.902 156 Q HN 0.496 nan 8.270 nan 0.000 0.421 157 A N 0.388 123.215 122.820 0.012 0.000 1.940 157 A HA -0.126 4.176 4.320 -0.030 0.000 0.219 157 A C 2.243 179.805 177.584 -0.036 0.000 1.176 157 A CA 1.647 53.678 52.037 -0.009 0.000 0.631 157 A CB -1.266 17.709 19.000 -0.042 0.000 0.814 157 A HN 0.625 nan 8.150 nan 0.000 0.446 158 G N -1.509 107.220 108.800 -0.118 0.000 2.421 158 G HA2 -0.219 3.723 3.960 -0.030 0.000 0.216 158 G HA3 -0.219 3.723 3.960 -0.030 0.000 0.216 158 G C 1.433 176.249 174.900 -0.139 0.000 1.171 158 G CA 1.206 46.193 45.100 -0.189 0.000 0.775 158 G HN 0.525 nan 8.290 nan 0.000 0.543 159 Y N 1.109 121.405 120.300 -0.006 0.000 2.224 159 Y HA -0.048 4.481 4.550 -0.034 0.000 0.289 159 Y C 2.853 178.764 175.900 0.020 0.000 1.146 159 Y CA 1.501 59.614 58.100 0.021 0.000 1.182 159 Y CB -0.325 38.166 38.460 0.051 0.000 0.983 159 Y HN 0.318 nan 8.280 nan 0.000 0.524 160 E N -0.416 119.885 120.200 0.168 0.000 2.106 160 E HA -0.173 4.159 4.350 -0.030 0.000 0.192 160 E C 2.402 179.032 176.600 0.050 0.000 0.984 160 E CA 0.978 57.435 56.400 0.094 0.000 0.806 160 E CB -0.280 29.459 29.700 0.065 0.000 0.750 160 E HN 0.444 nan 8.360 nan 0.000 0.458 161 A N 1.394 124.228 122.820 0.023 0.000 1.898 161 A HA -0.080 4.222 4.320 -0.030 0.000 0.216 161 A C 2.390 179.979 177.584 0.008 0.000 1.181 161 A CA 1.547 53.584 52.037 -0.000 0.000 0.620 161 A CB -0.660 18.322 19.000 -0.029 0.000 0.819 161 A HN 0.290 nan 8.150 nan 0.000 0.442 162 A N -0.224 122.606 122.820 0.017 0.000 1.908 162 A HA -0.187 4.115 4.320 -0.030 0.000 0.218 162 A C 2.101 179.711 177.584 0.045 0.000 1.181 162 A CA 1.877 53.933 52.037 0.031 0.000 0.627 162 A CB -0.476 18.556 19.000 0.053 0.000 0.818 162 A HN 0.516 nan 8.150 nan 0.000 0.445 163 K N -0.518 119.919 120.400 0.061 0.000 2.160 163 K HA -0.179 4.123 4.320 -0.030 0.000 0.206 163 K C 0.836 177.450 176.600 0.023 0.000 1.047 163 K CA 1.528 57.842 56.287 0.045 0.000 0.930 163 K CB -0.203 32.328 32.500 0.051 0.000 0.720 163 K HN 0.401 nan 8.250 nan 0.000 0.450 164 D N -0.980 119.431 120.400 0.019 0.000 2.363 164 D HA 0.006 4.628 4.640 -0.030 0.000 0.226 164 D C 0.931 177.236 176.300 0.008 0.000 1.020 164 D CA 0.912 54.918 54.000 0.009 0.000 0.892 164 D CB 0.436 41.239 40.800 0.005 0.000 0.900 164 D HN 0.422 nan 8.370 nan 0.000 0.531 165 G N 0.897 109.704 108.800 0.012 0.000 2.132 165 G HA2 -0.318 3.624 3.960 -0.030 0.000 0.234 165 G HA3 -0.318 3.624 3.960 -0.030 0.000 0.234 165 G C 0.295 175.200 174.900 0.009 0.000 0.989 165 G CA 0.229 45.336 45.100 0.011 0.000 0.676 165 G HN 0.349 nan 8.290 nan 0.000 0.522 166 M N 2.269 121.872 119.600 0.004 0.000 2.245 166 M HA 0.408 4.870 4.480 -0.030 0.000 0.344 166 M C -1.473 174.828 176.300 0.001 0.000 1.170 166 M CA -1.332 53.968 55.300 -0.002 0.000 1.135 166 M CB 0.562 33.154 32.600 -0.013 0.000 1.574 166 M HN 0.080 nan 8.290 nan 0.000 0.452 167 P HA 0.062 nan 4.420 nan 0.000 0.271 167 P C -0.461 176.849 177.300 0.017 0.000 1.216 167 P CA -0.005 63.109 63.100 0.022 0.000 0.776 167 P CB 0.632 32.357 31.700 0.043 0.000 0.881 168 R N 1.474 121.989 120.500 0.025 0.000 2.096 168 R HA -0.264 4.059 4.340 -0.030 0.000 0.240 168 R C 2.252 178.563 176.300 0.019 0.000 1.139 168 R CA 1.976 58.082 56.100 0.010 0.000 0.952 168 R CB -0.788 29.523 30.300 0.019 0.000 0.854 168 R HN 0.625 nan 8.270 nan 0.000 0.436 169 H N 0.334 119.387 119.070 -0.027 0.000 2.319 169 H HA -0.146 4.392 4.556 -0.030 0.000 0.297 169 H C 1.892 177.201 175.328 -0.033 0.000 1.097 169 H CA 2.396 58.428 56.048 -0.028 0.000 1.285 169 H CB -0.069 29.681 29.762 -0.020 0.000 1.368 169 H HN 0.339 nan 8.280 nan 0.000 0.495 170 Q N -0.416 119.269 119.800 -0.192 0.000 2.167 170 Q HA -0.052 4.270 4.340 -0.030 0.000 0.202 170 Q C 2.536 178.419 176.000 -0.194 0.000 0.970 170 Q CA 1.459 57.117 55.803 -0.242 0.000 0.855 170 Q CB 0.116 28.797 28.738 -0.095 0.000 0.911 170 Q HN 0.568 nan 8.270 nan 0.000 0.438 171 I N -0.126 120.360 120.570 -0.140 0.000 2.179 171 I HA -0.251 3.901 4.170 -0.030 0.000 0.242 171 I C 2.170 178.190 176.117 -0.162 0.000 1.088 171 I CA 0.858 62.078 61.300 -0.135 0.000 1.357 171 I CB -0.348 37.580 38.000 -0.119 0.000 1.051 171 I HN 0.031 nan 8.210 nan 0.000 0.409 172 V N 0.847 120.665 119.914 -0.161 0.000 2.295 172 V HA -0.294 3.808 4.120 -0.030 0.000 0.246 172 V C 2.127 178.125 176.094 -0.161 0.000 1.049 172 V CA 2.039 64.252 62.300 -0.145 0.000 1.024 172 V CB -0.680 31.091 31.823 -0.088 0.000 0.648 172 V HN 0.378 nan 8.190 nan 0.000 0.447 173 D N 0.437 120.697 120.400 -0.234 0.000 2.123 173 D HA -0.155 4.467 4.640 -0.030 0.000 0.196 173 D C 2.217 178.430 176.300 -0.145 0.000 0.992 173 D CA 1.760 55.636 54.000 -0.206 0.000 0.833 173 D CB -0.386 40.231 40.800 -0.304 0.000 0.954 173 D HN 0.436 nan 8.370 nan 0.000 0.455 174 A N 0.368 123.100 122.820 -0.147 0.000 1.933 174 A HA -0.130 4.172 4.320 -0.030 0.000 0.218 174 A C 2.390 179.907 177.584 -0.112 0.000 1.175 174 A CA 0.891 52.860 52.037 -0.113 0.000 0.628 174 A CB -0.637 18.299 19.000 -0.106 0.000 0.814 174 A HN 0.216 nan 8.150 nan 0.000 0.444 175 I N -0.767 119.719 120.570 -0.139 0.000 2.202 175 I HA -0.246 3.906 4.170 -0.030 0.000 0.242 175 I C 2.571 178.614 176.117 -0.123 0.000 1.091 175 I CA 1.056 62.259 61.300 -0.161 0.000 1.368 175 I CB -0.271 37.595 38.000 -0.224 0.000 1.058 175 I HN 0.262 nan 8.210 nan 0.000 0.410 176 M N -0.110 119.430 119.600 -0.100 0.000 2.117 176 M HA -0.147 4.315 4.480 -0.030 0.000 0.262 176 M C 2.414 178.684 176.300 -0.051 0.000 1.065 176 M CA 1.850 57.112 55.300 -0.064 0.000 1.114 176 M CB -1.633 30.935 32.600 -0.053 0.000 1.361 176 M HN 0.199 nan 8.290 nan 0.000 0.408 177 T N 0.584 115.105 114.554 -0.056 0.000 2.788 177 T HA -0.076 4.256 4.350 -0.030 0.000 0.268 177 T C 2.113 176.794 174.700 -0.033 0.000 1.044 177 T CA 1.702 63.778 62.100 -0.039 0.000 1.139 177 T CB -0.133 68.710 68.868 -0.042 0.000 0.867 177 T HN 0.355 nan 8.240 nan 0.000 0.454 178 S N 1.234 116.905 115.700 -0.048 0.000 2.383 178 S HA 0.085 4.537 4.470 -0.030 0.000 0.227 178 S C 2.012 176.594 174.600 -0.029 0.000 1.026 178 S CA 0.670 58.847 58.200 -0.039 0.000 0.981 178 S CB -0.402 62.761 63.200 -0.061 0.000 0.818 178 S HN 0.351 nan 8.310 nan 0.000 0.472 179 L N 1.282 122.480 121.223 -0.042 0.000 2.083 179 L HA -0.135 4.187 4.340 -0.030 0.000 0.209 179 L C 2.808 179.677 176.870 -0.001 0.000 1.083 179 L CA 1.622 56.447 54.840 -0.026 0.000 0.752 179 L CB -0.865 41.181 42.059 -0.022 0.000 0.899 179 L HN 0.495 nan 8.230 nan 0.000 0.433 180 T N -6.533 108.021 114.554 -0.000 0.000 3.051 180 T HA 0.071 4.403 4.350 -0.030 0.000 0.255 180 T C 1.489 176.203 174.700 0.024 0.000 1.085 180 T CA 0.790 62.897 62.100 0.012 0.000 1.109 180 T CB 0.345 69.215 68.868 0.003 0.000 0.921 180 T HN 0.152 nan 8.240 nan 0.000 0.488 181 S N -0.299 115.413 115.700 0.019 0.000 2.679 181 S HA 0.594 5.046 4.470 -0.030 0.000 0.258 181 S C 1.065 175.685 174.600 0.032 0.000 1.068 181 S CA -0.152 58.063 58.200 0.024 0.000 1.115 181 S CB 0.855 64.061 63.200 0.011 0.000 1.078 181 S HN 1.062 nan 8.310 nan 0.000 0.603 182 G N 2.642 111.461 108.800 0.033 0.000 2.693 182 G HA2 -0.237 3.705 3.960 -0.030 0.000 0.226 182 G HA3 -0.237 3.705 3.960 -0.030 0.000 0.226 182 G C 0.348 175.260 174.900 0.020 0.000 1.354 182 G CA -0.074 45.050 45.100 0.039 0.000 0.873 182 G HN 0.741 nan 8.290 nan 0.000 0.562 183 I N -1.482 119.102 120.570 0.023 0.000 4.181 183 I HA 0.561 4.713 4.170 -0.030 0.000 0.331 183 I C 1.004 177.128 176.117 0.012 0.000 1.312 183 I CA 0.288 61.594 61.300 0.011 0.000 1.146 183 I CB -0.024 37.981 38.000 0.007 0.000 1.074 183 I HN 0.754 nan 8.210 nan 0.000 0.402 184 I N -1.685 118.897 120.570 0.019 0.000 3.074 184 I HA 0.703 4.855 4.170 -0.030 0.000 0.310 184 I C -1.017 175.111 176.117 0.017 0.000 1.153 184 I CA -0.625 60.685 61.300 0.016 0.000 0.993 184 I CB 2.494 40.504 38.000 0.017 0.000 1.237 184 I HN -0.250 nan 8.210 nan 0.000 0.443 185 T N 4.241 118.802 114.554 0.012 0.000 2.864 185 T HA 0.519 4.851 4.350 -0.030 0.000 0.299 185 T C -0.270 174.435 174.700 0.009 0.000 1.011 185 T CA -0.421 61.686 62.100 0.012 0.000 0.975 185 T CB 1.006 69.879 68.868 0.009 0.000 0.962 185 T HN 0.392 nan 8.240 nan 0.000 0.448 186 L N 4.018 125.246 121.223 0.009 0.000 2.439 186 L HA 0.362 4.684 4.340 -0.030 0.000 0.269 186 L C -1.149 175.723 176.870 0.003 0.000 1.179 186 L CA -1.661 53.182 54.840 0.006 0.000 0.828 186 L CB -0.256 41.806 42.059 0.004 0.000 1.106 186 L HN 0.445 nan 8.230 nan 0.000 0.467 187 P HA 0.000 nan 4.420 nan 0.000 0.216 187 P CA 0.000 63.100 63.100 0.001 0.000 0.800 187 P CB 0.000 31.700 31.700 0.000 0.000 0.726