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 2uxb_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.009 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 R N 0.931 121.440 120.500 0.014 0.000 2.370 3 R HA 0.472 4.812 4.340 -0.000 0.000 0.309 3 R C -0.349 175.969 176.300 0.031 0.000 1.059 3 R CA 0.192 56.306 56.100 0.023 0.000 0.981 3 R CB -0.106 30.206 30.300 0.020 0.000 0.972 3 R HN 0.650 nan 8.270 nan 0.000 0.437 4 I N 2.699 123.294 120.570 0.043 0.000 4.987 4 I HA 0.250 4.420 4.170 -0.000 0.000 0.240 4 I C 0.706 176.857 176.117 0.057 0.000 0.946 4 I CA -0.311 61.020 61.300 0.052 0.000 2.026 4 I CB -0.493 37.549 38.000 0.069 0.000 1.509 4 I HN 0.665 nan 8.210 nan 0.000 0.472 5 A N 0.719 123.584 122.820 0.074 0.000 2.346 5 A HA 0.396 4.716 4.320 -0.000 0.000 0.255 5 A C 0.703 178.325 177.584 0.063 0.000 1.113 5 A CA 0.305 52.388 52.037 0.077 0.000 0.798 5 A CB -0.683 18.379 19.000 0.103 0.000 1.073 5 A HN 0.595 nan 8.150 nan 0.000 0.502 6 G N -0.327 108.508 108.800 0.059 0.000 2.349 6 G HA2 0.372 4.332 3.960 -0.000 0.000 0.279 6 G HA3 0.372 4.332 3.960 -0.000 0.000 0.279 6 G C 0.625 175.551 174.900 0.043 0.000 0.739 6 G CA 0.881 46.008 45.100 0.045 0.000 1.132 6 G HN 2.397 nan 8.290 nan 0.000 0.306 7 V N -1.237 118.697 119.914 0.035 0.000 5.578 7 V HA -0.194 3.926 4.120 -0.000 0.000 0.275 7 V C -0.222 175.897 176.094 0.041 0.000 0.642 7 V CA 1.335 63.654 62.300 0.031 0.000 0.613 7 V CB -1.867 29.970 31.823 0.022 0.000 0.301 7 V HN 0.731 nan 8.190 nan 0.000 0.782 8 E N 1.405 121.635 120.200 0.050 0.000 2.187 8 E HA 0.837 5.187 4.350 -0.000 0.000 0.268 8 E C -0.455 176.175 176.600 0.050 0.000 0.896 8 E CA -0.810 55.628 56.400 0.064 0.000 0.766 8 E CB 2.277 32.030 29.700 0.089 0.000 1.142 8 E HN 0.638 nan 8.360 nan 0.000 0.408 9 I N 3.967 124.561 120.570 0.042 0.000 2.529 9 I HA 0.264 4.434 4.170 -0.000 0.000 0.284 9 I C -2.158 173.938 176.117 -0.034 0.000 1.088 9 I CA -1.338 59.967 61.300 0.008 0.000 1.062 9 I CB 1.550 39.552 38.000 0.004 0.000 1.218 9 I HN 0.268 nan 8.210 nan 0.000 0.442 10 P HA 0.839 nan 4.420 nan 0.000 0.314 10 P C -1.105 176.089 177.300 -0.177 0.000 1.306 10 P CA -0.944 62.007 63.100 -0.249 0.000 0.782 10 P CB 1.936 33.458 31.700 -0.297 0.000 1.337 11 R N -1.385 118.989 120.500 -0.211 0.000 3.466 11 R HA 0.210 4.550 4.340 -0.000 0.000 0.262 11 R C -0.295 175.941 176.300 -0.106 0.000 0.997 11 R CA -0.141 55.888 56.100 -0.119 0.000 0.978 11 R CB -0.439 29.813 30.300 -0.080 0.000 1.256 11 R HN 0.577 nan 8.270 nan 0.000 0.536 12 N N 0.090 118.750 118.700 -0.066 0.000 2.951 12 N HA -0.184 4.556 4.740 -0.000 0.000 0.213 12 N C -1.051 174.435 175.510 -0.040 0.000 0.877 12 N CA 1.990 55.012 53.050 -0.045 0.000 1.042 12 N CB -0.447 38.017 38.487 -0.039 0.000 1.005 12 N HN 0.600 nan 8.380 nan 0.000 0.604 13 K N 1.068 121.432 120.400 -0.060 0.000 2.281 13 K HA 0.449 4.769 4.320 -0.000 0.000 0.242 13 K C 0.051 176.635 176.600 -0.025 0.000 0.971 13 K CA -0.674 55.591 56.287 -0.035 0.000 0.834 13 K CB 1.680 34.158 32.500 -0.037 0.000 1.181 13 K HN 0.030 nan 8.250 nan 0.000 0.435 14 R N 0.325 120.826 120.500 0.000 0.000 2.655 14 R HA -0.134 4.206 4.340 -0.000 0.000 0.266 14 R C 1.252 177.560 176.300 0.013 0.000 0.981 14 R CA -0.017 56.089 56.100 0.010 0.000 1.098 14 R CB 0.022 30.336 30.300 0.023 0.000 0.928 14 R HN 0.402 nan 8.270 nan 0.000 0.425 15 V N 1.690 121.616 119.914 0.019 0.000 2.379 15 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 15 V C 1.708 177.834 176.094 0.054 0.000 1.044 15 V CA 2.044 64.362 62.300 0.030 0.000 1.036 15 V CB -0.762 31.081 31.823 0.034 0.000 0.664 15 V HN 0.921 nan 8.190 nan 0.000 0.453 16 D N 0.847 121.279 120.400 0.052 0.000 2.239 16 D HA -0.177 4.463 4.640 -0.000 0.000 0.202 16 D C 1.716 178.061 176.300 0.074 0.000 0.993 16 D CA 1.628 55.664 54.000 0.061 0.000 0.874 16 D CB -0.635 40.193 40.800 0.047 0.000 0.922 16 D HN 0.357 nan 8.370 nan 0.000 0.464 17 V N 0.660 120.623 119.914 0.081 0.000 2.398 17 V HA 0.068 4.188 4.120 -0.000 0.000 0.236 17 V C 2.702 178.913 176.094 0.195 0.000 1.054 17 V CA 1.094 63.472 62.300 0.131 0.000 1.060 17 V CB -1.008 30.887 31.823 0.120 0.000 0.707 17 V HN 0.355 nan 8.190 nan 0.000 0.480 18 A N 0.333 123.197 122.820 0.073 0.000 1.894 18 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 18 A C 2.167 179.826 177.584 0.125 0.000 1.237 18 A CA 2.602 54.606 52.037 -0.054 0.000 0.660 18 A CB -1.102 17.840 19.000 -0.097 0.000 0.835 18 A HN 0.507 nan 8.150 nan 0.000 0.461 19 L N -0.779 120.515 121.223 0.118 0.000 2.270 19 L HA -0.215 4.125 4.340 -0.000 0.000 0.217 19 L C 2.530 179.502 176.870 0.171 0.000 1.107 19 L CA 1.694 56.618 54.840 0.140 0.000 0.772 19 L CB -0.835 41.300 42.059 0.127 0.000 0.902 19 L HN 0.446 nan 8.230 nan 0.000 0.439 20 T N -1.780 112.903 114.554 0.215 0.000 2.995 20 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 20 T C 1.204 175.977 174.700 0.121 0.000 1.091 20 T CA 0.692 62.873 62.100 0.135 0.000 1.128 20 T CB -0.237 68.684 68.868 0.088 0.000 0.891 20 T HN 0.246 nan 8.240 nan 0.000 0.492 21 Y N 1.208 121.523 120.300 0.026 0.000 2.665 21 Y HA 0.227 4.777 4.550 -0.000 0.000 0.320 21 Y C 0.735 176.666 175.900 0.052 0.000 1.204 21 Y CA -0.625 57.496 58.100 0.036 0.000 1.315 21 Y CB -1.000 37.480 38.460 0.033 0.000 1.033 21 Y HN 0.263 nan 8.280 nan 0.000 0.509 22 I N -1.119 119.552 120.570 0.167 0.000 2.412 22 I HA 0.106 4.276 4.170 -0.000 0.000 0.296 22 I C -0.404 175.780 176.117 0.112 0.000 0.987 22 I CA -1.439 59.946 61.300 0.142 0.000 1.180 22 I CB 0.976 39.053 38.000 0.129 0.000 1.340 22 I HN -0.172 nan 8.210 nan 0.000 0.455 23 Y N 4.483 124.790 120.300 0.012 0.000 2.544 23 Y HA 0.341 4.891 4.550 -0.000 0.000 0.330 23 Y C 1.175 177.062 175.900 -0.023 0.000 1.136 23 Y CA 1.055 59.146 58.100 -0.014 0.000 1.417 23 Y CB 0.506 38.962 38.460 -0.007 0.000 1.229 23 Y HN 0.828 nan 8.280 nan 0.000 0.532 24 G N 4.986 113.523 108.800 -0.438 0.000 2.176 24 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.232 24 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.232 24 G C -0.353 174.355 174.900 -0.320 0.000 0.986 24 G CA 0.002 44.885 45.100 -0.362 0.000 0.643 24 G HN 0.637 nan 8.290 nan 0.000 0.522 25 I N -0.337 120.089 120.570 -0.241 0.000 2.722 25 I HA 0.670 4.840 4.170 -0.000 0.000 0.295 25 I C 0.094 176.116 176.117 -0.159 0.000 1.161 25 I CA -0.568 60.587 61.300 -0.241 0.000 1.032 25 I CB 2.513 40.446 38.000 -0.113 0.000 1.244 25 I HN 0.435 nan 8.210 nan 0.000 0.421 26 G N 4.149 112.851 108.800 -0.165 0.000 2.455 26 G HA2 0.361 4.321 3.960 -0.000 0.000 0.298 26 G HA3 0.361 4.321 3.960 -0.000 0.000 0.298 26 G C -0.131 174.721 174.900 -0.080 0.000 1.349 26 G CA -0.408 44.632 45.100 -0.100 0.000 1.220 26 G HN 0.465 nan 8.290 nan 0.000 0.598 27 K N 0.402 120.783 120.400 -0.031 0.000 10.790 27 K HA -0.429 3.891 4.320 -0.000 0.000 0.525 27 K C 2.563 179.154 176.600 -0.016 0.000 0.422 27 K CA 2.945 59.225 56.287 -0.013 0.000 1.890 27 K CB -1.845 30.645 32.500 -0.018 0.000 0.821 27 K HN 1.436 nan 8.250 nan 0.000 1.212 28 A N 1.161 123.953 122.820 -0.047 0.000 1.870 28 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 28 A C 2.333 179.905 177.584 -0.020 0.000 1.224 28 A CA 3.007 55.018 52.037 -0.043 0.000 0.650 28 A CB -0.551 18.397 19.000 -0.088 0.000 0.836 28 A HN 0.537 nan 8.150 nan 0.000 0.454 29 R N -1.106 119.330 120.500 -0.107 0.000 2.075 29 R HA 0.131 4.471 4.340 -0.000 0.000 0.226 29 R C 2.462 178.838 176.300 0.127 0.000 1.114 29 R CA 0.933 56.994 56.100 -0.064 0.000 0.972 29 R CB -0.517 29.368 30.300 -0.692 0.000 0.869 29 R HN 0.501 nan 8.270 nan 0.000 0.437 30 A N 1.531 124.378 122.820 0.044 0.000 2.148 30 A HA -0.265 4.055 4.320 -0.000 0.000 0.222 30 A C 1.985 179.634 177.584 0.109 0.000 1.161 30 A CA 1.730 53.823 52.037 0.094 0.000 0.662 30 A CB -0.313 18.720 19.000 0.055 0.000 0.799 30 A HN 0.284 nan 8.150 nan 0.000 0.466 31 K N -1.153 119.306 120.400 0.099 0.000 2.218 31 K HA 0.016 4.336 4.320 -0.000 0.000 0.214 31 K C 2.013 178.689 176.600 0.127 0.000 1.033 31 K CA 0.419 56.760 56.287 0.090 0.000 0.949 31 K CB -0.256 32.280 32.500 0.060 0.000 0.993 31 K HN 0.274 nan 8.250 nan 0.000 0.464 32 E N 0.839 121.135 120.200 0.160 0.000 2.208 32 E HA -0.276 4.074 4.350 -0.000 0.000 0.202 32 E C 1.536 178.296 176.600 0.267 0.000 1.014 32 E CA 1.498 58.027 56.400 0.215 0.000 0.819 32 E CB -0.080 29.800 29.700 0.301 0.000 0.735 32 E HN 0.435 nan 8.360 nan 0.000 0.469 33 A N 1.283 124.322 122.820 0.365 0.000 1.835 33 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 33 A C 2.338 179.999 177.584 0.127 0.000 1.199 33 A CA 1.400 53.658 52.037 0.368 0.000 0.615 33 A CB -0.891 18.372 19.000 0.438 0.000 0.838 33 A HN 0.318 nan 8.150 nan 0.000 0.444 34 L N -0.700 120.589 121.223 0.110 0.000 2.447 34 L HA -0.185 4.155 4.340 -0.000 0.000 0.225 34 L C 2.357 179.228 176.870 0.002 0.000 1.148 34 L CA 1.089 55.956 54.840 0.045 0.000 0.808 34 L CB -0.640 41.449 42.059 0.050 0.000 0.928 34 L HN 0.403 nan 8.230 nan 0.000 0.448 35 E N 0.950 121.152 120.200 0.005 0.000 2.012 35 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 35 E C 1.114 177.653 176.600 -0.101 0.000 0.977 35 E CA 0.936 57.321 56.400 -0.025 0.000 0.832 35 E CB 0.038 29.744 29.700 0.010 0.000 0.790 35 E HN 0.125 nan 8.360 nan 0.000 0.466 36 K N 0.287 120.576 120.400 -0.184 0.000 3.256 36 K HA 0.015 4.335 4.320 -0.000 0.000 0.285 36 K C 0.084 176.407 176.600 -0.462 0.000 1.086 36 K CA 0.553 56.633 56.287 -0.345 0.000 1.125 36 K CB -0.168 32.028 32.500 -0.508 0.000 1.292 36 K HN 0.068 nan 8.250 nan 0.000 0.312 37 T N -1.672 112.733 114.554 -0.249 0.000 3.345 37 T HA 0.068 4.418 4.350 -0.000 0.000 0.273 37 T C 0.359 175.001 174.700 -0.096 0.000 0.853 37 T CA 0.490 62.478 62.100 -0.186 0.000 0.812 37 T CB 0.194 68.971 68.868 -0.152 0.000 1.246 37 T HN 0.494 nan 8.240 nan 0.000 0.737 38 G N 2.286 111.040 108.800 -0.078 0.000 2.351 38 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.297 38 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.297 38 G C -0.263 174.621 174.900 -0.026 0.000 1.054 38 G CA 0.492 45.565 45.100 -0.045 0.000 1.123 38 G HN 0.661 nan 8.290 nan 0.000 0.512 39 I N 0.018 120.578 120.570 -0.016 0.000 2.466 39 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 39 I C 0.608 176.727 176.117 0.004 0.000 1.026 39 I CA -0.884 60.413 61.300 -0.003 0.000 1.078 39 I CB 1.821 39.824 38.000 0.005 0.000 1.249 39 I HN 0.338 nan 8.210 nan 0.000 0.429 40 N N 7.461 126.163 118.700 0.003 0.000 2.365 40 N HA 0.002 4.742 4.740 -0.000 0.000 0.265 40 N C -1.800 173.717 175.510 0.012 0.000 1.288 40 N CA -0.951 52.103 53.050 0.006 0.000 0.869 40 N CB 1.103 39.593 38.487 0.004 0.000 1.071 40 N HN 0.301 nan 8.380 nan 0.000 0.480 41 P HA -0.189 nan 4.420 nan 0.000 0.216 41 P C 0.862 178.174 177.300 0.019 0.000 1.153 41 P CA 1.382 64.495 63.100 0.022 0.000 0.858 41 P CB 0.122 31.836 31.700 0.023 0.000 0.789 42 A N -0.356 122.473 122.820 0.014 0.000 1.859 42 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 42 A C 0.993 178.582 177.584 0.009 0.000 1.198 42 A CA 2.192 54.236 52.037 0.012 0.000 0.629 42 A CB -2.337 16.668 19.000 0.009 0.000 0.830 42 A HN 0.364 nan 8.150 nan 0.000 0.446 43 T N -1.170 113.388 114.554 0.007 0.000 2.164 43 T HA -0.185 4.165 4.350 -0.000 0.000 0.184 43 T C 0.228 174.929 174.700 0.002 0.000 1.084 43 T CA 0.829 62.932 62.100 0.005 0.000 2.212 43 T CB -0.394 68.478 68.868 0.006 0.000 0.932 43 T HN 0.473 nan 8.240 nan 0.000 0.386 44 R N 3.299 123.799 120.500 -0.001 0.000 4.806 44 R HA 0.252 4.592 4.340 -0.000 0.000 0.194 44 R C 1.714 178.008 176.300 -0.010 0.000 2.211 44 R CA 0.689 56.786 56.100 -0.005 0.000 1.801 44 R CB -1.645 28.652 30.300 -0.005 0.000 1.251 44 R HN 0.747 nan 8.270 nan 0.000 0.747 45 V N 0.001 119.909 119.914 -0.009 0.000 0.602 45 V HA -0.622 3.498 4.120 -0.000 0.000 0.092 45 V C 2.192 178.278 176.094 -0.014 0.000 1.758 45 V CA 2.767 65.059 62.300 -0.014 0.000 3.371 45 V CB -1.167 30.638 31.823 -0.029 0.000 0.660 45 V HN 0.793 nan 8.190 nan 0.000 0.677 46 K N 0.250 120.640 120.400 -0.017 0.000 2.362 46 K HA -0.217 4.103 4.320 -0.000 0.000 0.202 46 K C 1.093 177.688 176.600 -0.009 0.000 1.045 46 K CA 2.219 58.498 56.287 -0.014 0.000 0.936 46 K CB -0.337 32.154 32.500 -0.015 0.000 0.747 46 K HN 0.686 nan 8.250 nan 0.000 0.467 47 D N 0.742 121.138 120.400 -0.007 0.000 2.369 47 D HA 0.119 4.759 4.640 -0.000 0.000 0.211 47 D C 0.314 176.612 176.300 -0.003 0.000 1.077 47 D CA -0.051 53.946 54.000 -0.004 0.000 0.842 47 D CB 0.292 41.090 40.800 -0.003 0.000 0.947 47 D HN 0.186 nan 8.370 nan 0.000 0.509 48 L N 1.398 122.620 121.223 -0.002 0.000 2.456 48 L HA 0.056 4.396 4.340 -0.000 0.000 0.272 48 L C 0.556 177.427 176.870 0.000 0.000 1.189 48 L CA 0.565 55.406 54.840 0.000 0.000 0.846 48 L CB 0.811 42.871 42.059 0.002 0.000 1.111 48 L HN -0.164 nan 8.230 nan 0.000 0.475 49 T N 1.914 116.468 114.554 0.001 0.000 2.889 49 T HA 0.034 4.384 4.350 -0.000 0.000 0.291 49 T C 0.999 175.700 174.700 0.002 0.000 0.995 49 T CA -0.464 61.636 62.100 0.000 0.000 1.092 49 T CB 1.534 70.401 68.868 -0.001 0.000 0.954 49 T HN 0.641 nan 8.240 nan 0.000 0.506 50 E N 1.964 122.165 120.200 0.002 0.000 2.267 50 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 50 E C 2.106 178.708 176.600 0.003 0.000 0.998 50 E CA 1.201 57.602 56.400 0.003 0.000 0.830 50 E CB -0.144 29.557 29.700 0.002 0.000 0.751 50 E HN 0.756 nan 8.360 nan 0.000 0.491 51 A N 0.430 123.250 122.820 0.001 0.000 1.898 51 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 51 A C 1.966 179.550 177.584 0.000 0.000 1.181 51 A CA 1.643 53.680 52.037 -0.001 0.000 0.620 51 A CB -0.406 18.592 19.000 -0.003 0.000 0.819 51 A HN 0.214 nan 8.150 nan 0.000 0.442 52 E N -0.354 119.847 120.200 0.001 0.000 2.001 52 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 52 E C 2.078 178.685 176.600 0.010 0.000 0.994 52 E CA 1.286 57.687 56.400 0.003 0.000 0.815 52 E CB -0.609 29.093 29.700 0.004 0.000 0.770 52 E HN 0.207 nan 8.360 nan 0.000 0.453 53 V N 0.513 120.434 119.914 0.012 0.000 2.236 53 V HA -0.369 3.751 4.120 -0.000 0.000 0.255 53 V C 2.300 178.407 176.094 0.020 0.000 1.068 53 V CA 2.000 64.311 62.300 0.018 0.000 1.044 53 V CB -0.952 30.879 31.823 0.013 0.000 0.653 53 V HN 0.132 nan 8.190 nan 0.000 0.448 54 V N -0.150 119.772 119.914 0.014 0.000 2.218 54 V HA -0.392 3.728 4.120 -0.000 0.000 0.251 54 V C 2.593 178.698 176.094 0.018 0.000 1.057 54 V CA 2.858 65.166 62.300 0.013 0.000 1.022 54 V CB -0.775 31.052 31.823 0.007 0.000 0.645 54 V HN 0.512 nan 8.190 nan 0.000 0.451 55 R N -0.651 119.857 120.500 0.013 0.000 2.081 55 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 55 R C 2.312 178.634 176.300 0.038 0.000 1.131 55 R CA 1.451 57.560 56.100 0.015 0.000 0.960 55 R CB -0.629 29.668 30.300 -0.004 0.000 0.856 55 R HN 0.413 nan 8.270 nan 0.000 0.436 56 L N 1.732 122.977 121.223 0.037 0.000 1.956 56 L HA -0.282 4.058 4.340 -0.000 0.000 0.216 56 L C 2.458 179.380 176.870 0.088 0.000 1.073 56 L CA 2.021 56.900 54.840 0.066 0.000 0.762 56 L CB -0.783 41.308 42.059 0.053 0.000 0.889 56 L HN 0.224 nan 8.230 nan 0.000 0.433 57 R N -0.338 120.199 120.500 0.061 0.000 2.115 57 R HA -0.227 4.113 4.340 -0.000 0.000 0.239 57 R C 2.046 178.371 176.300 0.041 0.000 1.133 57 R CA 2.060 58.192 56.100 0.054 0.000 0.935 57 R CB -0.279 30.043 30.300 0.037 0.000 0.853 57 R HN 0.479 nan 8.270 nan 0.000 0.433 58 E N 0.040 120.261 120.200 0.035 0.000 2.055 58 E HA -0.289 4.061 4.350 -0.000 0.000 0.209 58 E C 1.816 178.417 176.600 0.002 0.000 1.036 58 E CA 1.860 58.272 56.400 0.019 0.000 0.849 58 E CB -0.989 28.727 29.700 0.027 0.000 0.767 58 E HN 0.467 nan 8.360 nan 0.000 0.461 59 Y N 1.732 121.967 120.300 -0.108 0.000 2.053 59 Y HA -0.285 4.265 4.550 -0.000 0.000 0.277 59 Y C 2.453 178.171 175.900 -0.304 0.000 1.159 59 Y CA 1.685 59.666 58.100 -0.199 0.000 1.125 59 Y CB -0.685 37.666 38.460 -0.183 0.000 0.969 59 Y HN -0.157 nan 8.280 nan 0.000 0.492 60 V N 0.572 120.375 119.914 -0.185 0.000 2.214 60 V HA -0.344 3.776 4.120 -0.000 0.000 0.244 60 V C 2.301 178.329 176.094 -0.110 0.000 1.045 60 V CA 2.318 64.513 62.300 -0.174 0.000 0.993 60 V CB -0.912 31.006 31.823 0.158 0.000 0.633 60 V HN 0.481 nan 8.190 nan 0.000 0.449 61 E N 0.167 120.363 120.200 -0.007 0.000 2.301 61 E HA -0.258 4.092 4.350 -0.000 0.000 0.202 61 E C 0.964 177.539 176.600 -0.042 0.000 1.017 61 E CA 1.203 57.609 56.400 0.010 0.000 0.831 61 E CB -0.082 29.630 29.700 0.019 0.000 0.742 61 E HN 0.659 nan 8.360 nan 0.000 0.491 62 N N -1.492 117.125 118.700 -0.138 0.000 2.648 62 N HA 0.074 4.814 4.740 -0.000 0.000 0.261 62 N C -0.761 174.554 175.510 -0.326 0.000 1.138 62 N CA 0.095 53.050 53.050 -0.159 0.000 0.804 62 N CB 1.181 39.608 38.487 -0.100 0.000 1.237 62 N HN -0.070 nan 8.380 nan 0.000 0.532 63 T N 1.214 115.547 114.554 -0.369 0.000 4.874 63 T HA 0.065 4.415 4.350 -0.000 0.000 0.297 63 T C -1.790 172.626 174.700 -0.473 0.000 1.005 63 T CA -0.142 61.607 62.100 -0.585 0.000 0.561 63 T CB -0.276 67.878 68.868 -1.190 0.000 0.843 63 T HN 0.431 nan 8.240 nan 0.000 0.601 64 W N 2.292 123.507 121.300 -0.142 0.000 3.083 64 W HA 0.575 5.235 4.660 -0.000 0.000 0.333 64 W C -0.946 175.537 176.519 -0.060 0.000 1.217 64 W CA -1.064 56.222 57.345 -0.098 0.000 1.170 64 W CB 1.038 30.434 29.460 -0.106 0.000 1.437 64 W HN -0.063 nan 8.180 nan 0.000 0.557 65 K N 2.133 122.652 120.400 0.199 0.000 2.248 65 K HA 0.569 4.889 4.320 -0.000 0.000 0.281 65 K C -0.618 176.050 176.600 0.113 0.000 1.054 65 K CA -0.568 55.788 56.287 0.116 0.000 0.903 65 K CB 1.108 33.655 32.500 0.079 0.000 1.077 65 K HN 0.076 nan 8.250 nan 0.000 0.474 66 L N 1.486 122.782 121.223 0.122 0.000 2.230 66 L HA 0.329 4.669 4.340 -0.000 0.000 0.255 66 L C 0.748 177.722 176.870 0.174 0.000 1.039 66 L CA -0.564 54.362 54.840 0.142 0.000 0.846 66 L CB 0.652 42.795 42.059 0.140 0.000 1.419 66 L HN 0.606 nan 8.230 nan 0.000 0.435 67 E N 0.454 120.796 120.200 0.237 0.000 3.647 67 E HA -0.335 4.015 4.350 -0.000 0.000 0.326 67 E C 1.394 178.049 176.600 0.090 0.000 1.559 67 E CA 1.506 58.011 56.400 0.174 0.000 2.118 67 E CB -1.143 28.615 29.700 0.097 0.000 1.903 67 E HN 0.955 nan 8.360 nan 0.000 0.435 68 G N 0.640 109.447 108.800 0.012 0.000 2.656 68 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.223 68 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.223 68 G C 1.421 176.331 174.900 0.017 0.000 1.130 68 G CA 1.844 46.934 45.100 -0.016 0.000 0.758 68 G HN 0.598 nan 8.290 nan 0.000 0.608 69 E N -0.434 119.796 120.200 0.050 0.000 2.150 69 E HA 0.010 4.360 4.350 -0.000 0.000 0.193 69 E C 2.378 179.027 176.600 0.082 0.000 0.985 69 E CA 0.491 56.924 56.400 0.056 0.000 0.814 69 E CB -0.160 29.574 29.700 0.056 0.000 0.752 69 E HN 0.517 nan 8.360 nan 0.000 0.466 70 L N 0.262 121.572 121.223 0.144 0.000 2.049 70 L HA -0.072 4.268 4.340 -0.000 0.000 0.203 70 L C 2.536 179.530 176.870 0.207 0.000 1.074 70 L CA 0.854 55.808 54.840 0.190 0.000 0.749 70 L CB -0.186 42.041 42.059 0.280 0.000 0.907 70 L HN 0.086 nan 8.230 nan 0.000 0.439 71 R N -0.013 120.605 120.500 0.198 0.000 2.119 71 R HA -0.233 4.107 4.340 -0.000 0.000 0.246 71 R C 2.142 178.451 176.300 0.014 0.000 1.146 71 R CA 1.550 57.664 56.100 0.023 0.000 0.962 71 R CB -0.642 29.522 30.300 -0.226 0.000 0.863 71 R HN 0.478 nan 8.270 nan 0.000 0.442 72 A N 0.898 123.726 122.820 0.014 0.000 1.969 72 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 72 A C 2.045 179.637 177.584 0.013 0.000 1.169 72 A CA 1.291 53.330 52.037 0.004 0.000 0.635 72 A CB -0.302 18.701 19.000 0.005 0.000 0.810 72 A HN 0.442 nan 8.150 nan 0.000 0.445 73 E N 0.285 120.505 120.200 0.033 0.000 2.046 73 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 73 E C 2.014 178.625 176.600 0.018 0.000 0.982 73 E CA 1.819 58.235 56.400 0.027 0.000 0.800 73 E CB -0.177 29.545 29.700 0.037 0.000 0.756 73 E HN 0.471 nan 8.360 nan 0.000 0.449 74 V N -0.403 119.531 119.914 0.033 0.000 2.307 74 V HA -0.082 4.038 4.120 -0.000 0.000 0.245 74 V C 2.490 178.573 176.094 -0.018 0.000 1.045 74 V CA 1.518 63.827 62.300 0.014 0.000 1.024 74 V CB -1.354 30.497 31.823 0.046 0.000 0.651 74 V HN 0.332 nan 8.190 nan 0.000 0.449 75 A N 1.282 124.094 122.820 -0.014 0.000 1.859 75 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 75 A C 2.402 179.960 177.584 -0.044 0.000 1.198 75 A CA 2.944 54.958 52.037 -0.038 0.000 0.629 75 A CB -1.324 17.655 19.000 -0.034 0.000 0.830 75 A HN 1.061 nan 8.150 nan 0.000 0.446 76 A N -0.603 122.201 122.820 -0.027 0.000 2.239 76 A HA -0.090 4.230 4.320 -0.000 0.000 0.209 76 A C 1.848 179.415 177.584 -0.028 0.000 1.171 76 A CA 1.344 53.366 52.037 -0.025 0.000 0.768 76 A CB -0.634 18.358 19.000 -0.013 0.000 0.790 76 A HN 0.667 nan 8.150 nan 0.000 0.478 77 N N -0.049 118.631 118.700 -0.033 0.000 2.409 77 N HA 0.033 4.773 4.740 -0.000 0.000 0.174 77 N C 1.443 176.916 175.510 -0.063 0.000 1.037 77 N CA 0.733 53.763 53.050 -0.034 0.000 0.898 77 N CB 0.019 38.492 38.487 -0.023 0.000 1.010 77 N HN 0.512 nan 8.380 nan 0.000 0.445 78 I N 0.776 121.282 120.570 -0.106 0.000 2.429 78 I HA -0.095 4.075 4.170 -0.000 0.000 0.247 78 I C 2.423 178.462 176.117 -0.131 0.000 1.099 78 I CA 0.374 61.559 61.300 -0.191 0.000 1.422 78 I CB -0.270 37.528 38.000 -0.337 0.000 1.112 78 I HN -0.007 nan 8.210 nan 0.000 0.430 79 K N 2.053 122.398 120.400 -0.092 0.000 2.286 79 K HA -0.234 4.086 4.320 -0.000 0.000 0.203 79 K C 1.982 178.559 176.600 -0.038 0.000 1.045 79 K CA 1.354 57.608 56.287 -0.056 0.000 0.935 79 K CB -0.229 32.246 32.500 -0.040 0.000 0.737 79 K HN 0.271 nan 8.250 nan 0.000 0.460 80 R N 1.094 121.570 120.500 -0.039 0.000 2.155 80 R HA -0.114 4.226 4.340 -0.000 0.000 0.215 80 R C 2.363 178.656 176.300 -0.012 0.000 1.123 80 R CA 1.799 57.887 56.100 -0.021 0.000 0.882 80 R CB -0.768 29.521 30.300 -0.019 0.000 0.789 80 R HN 0.316 nan 8.270 nan 0.000 0.452 81 L N 0.060 121.278 121.223 -0.008 0.000 2.814 81 L HA -0.004 4.336 4.340 -0.000 0.000 0.248 81 L C 1.794 178.675 176.870 0.020 0.000 1.169 81 L CA 0.873 55.721 54.840 0.013 0.000 0.872 81 L CB -0.380 41.697 42.059 0.030 0.000 1.029 81 L HN 0.419 nan 8.230 nan 0.000 0.452 82 M N -0.698 118.904 119.600 0.003 0.000 2.371 82 M HA 0.112 4.592 4.480 -0.000 0.000 0.246 82 M C 0.242 176.545 176.300 0.005 0.000 1.103 82 M CA 0.426 55.731 55.300 0.008 0.000 1.010 82 M CB 0.333 32.929 32.600 -0.007 0.000 1.457 82 M HN 0.187 nan 8.290 nan 0.000 0.486 83 D N 1.634 122.036 120.400 0.004 0.000 2.402 83 D HA 0.281 4.921 4.640 -0.000 0.000 0.216 83 D C -0.064 176.241 176.300 0.009 0.000 1.128 83 D CA 0.267 54.270 54.000 0.004 0.000 0.833 83 D CB 0.601 41.401 40.800 0.000 0.000 0.971 83 D HN 0.453 nan 8.370 nan 0.000 0.503 84 I N -3.594 116.985 120.570 0.014 0.000 2.686 84 I HA 0.453 4.623 4.170 -0.000 0.000 0.295 84 I C 0.963 177.096 176.117 0.025 0.000 1.114 84 I CA -1.346 59.966 61.300 0.019 0.000 1.038 84 I CB 1.953 39.966 38.000 0.022 0.000 1.238 84 I HN -0.276 nan 8.210 nan 0.000 0.420 85 G N 3.632 112.449 108.800 0.027 0.000 3.327 85 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.218 85 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.218 85 G C 0.368 175.299 174.900 0.053 0.000 1.261 85 G CA -0.142 44.979 45.100 0.034 0.000 1.438 85 G HN 0.733 nan 8.290 nan 0.000 0.530 86 C N 0.766 120.098 119.300 0.053 0.000 2.624 86 C HA 0.249 4.709 4.460 -0.000 0.000 0.397 86 C C 1.901 176.947 174.990 0.093 0.000 1.331 86 C CA -1.105 57.961 59.018 0.080 0.000 1.716 86 C CB -1.124 26.658 27.740 0.070 0.000 2.452 86 C HN 0.654 nan 8.230 nan 0.000 0.586 87 Y N 4.824 125.133 120.300 0.014 0.000 2.002 87 Y HA -0.279 4.271 4.550 -0.000 0.000 0.268 87 Y C 2.512 178.417 175.900 0.007 0.000 1.177 87 Y CA 2.604 60.708 58.100 0.007 0.000 1.111 87 Y CB -0.401 38.060 38.460 0.001 0.000 0.952 87 Y HN 0.781 nan 8.280 nan 0.000 0.491 88 R N 0.109 120.666 120.500 0.095 0.000 2.417 88 R HA -0.115 4.225 4.340 -0.000 0.000 0.220 88 R C 1.774 178.068 176.300 -0.009 0.000 1.128 88 R CA 1.129 57.234 56.100 0.008 0.000 1.048 88 R CB -0.696 29.690 30.300 0.143 0.000 0.835 88 R HN 0.610 nan 8.270 nan 0.000 0.483 89 G N -0.754 108.046 108.800 0.000 0.000 2.784 89 G HA2 0.024 3.984 3.960 -0.000 0.000 0.208 89 G HA3 0.024 3.984 3.960 -0.000 0.000 0.208 89 G C 1.217 176.123 174.900 0.009 0.000 1.120 89 G CA -0.325 44.824 45.100 0.082 0.000 0.774 89 G HN 0.169 nan 8.290 nan 0.000 0.528 90 L N 0.460 121.620 121.223 -0.106 0.000 2.056 90 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 90 L C 3.063 179.840 176.870 -0.156 0.000 1.078 90 L CA 0.621 55.388 54.840 -0.121 0.000 0.749 90 L CB -0.321 41.637 42.059 -0.168 0.000 0.901 90 L HN 0.045 nan 8.230 nan 0.000 0.433 91 R N -0.291 120.039 120.500 -0.284 0.000 2.113 91 R HA -0.205 4.135 4.340 -0.000 0.000 0.244 91 R C 2.093 178.258 176.300 -0.226 0.000 1.142 91 R CA 1.495 57.413 56.100 -0.303 0.000 0.953 91 R CB -1.508 28.542 30.300 -0.416 0.000 0.860 91 R HN 0.502 nan 8.270 nan 0.000 0.438 92 H N 0.856 119.872 119.070 -0.089 0.000 2.456 92 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 92 H C 2.065 177.364 175.328 -0.049 0.000 1.079 92 H CA 1.187 57.201 56.048 -0.056 0.000 1.322 92 H CB 0.031 29.767 29.762 -0.043 0.000 1.388 92 H HN 0.283 nan 8.280 nan 0.000 0.538 93 R N 0.272 120.801 120.500 0.049 0.000 2.189 93 R HA 0.010 4.350 4.340 -0.000 0.000 0.218 93 R C 2.019 178.314 176.300 -0.008 0.000 1.074 93 R CA 0.355 56.464 56.100 0.016 0.000 0.991 93 R CB 0.311 30.610 30.300 -0.002 0.000 0.883 93 R HN 0.176 nan 8.270 nan 0.000 0.457 94 R N -0.209 120.270 120.500 -0.034 0.000 2.023 94 R HA 0.137 4.477 4.340 -0.000 0.000 0.217 94 R C 1.462 177.744 176.300 -0.031 0.000 1.255 94 R CA 1.438 57.513 56.100 -0.042 0.000 0.981 94 R CB -0.431 29.827 30.300 -0.070 0.000 0.853 94 R HN 0.400 nan 8.270 nan 0.000 0.463 95 G N 0.311 109.084 108.800 -0.046 0.000 2.407 95 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.210 95 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.210 95 G C -0.272 174.597 174.900 -0.052 0.000 1.015 95 G CA -0.547 44.534 45.100 -0.032 0.000 0.807 95 G HN 0.027 nan 8.290 nan 0.000 0.539 96 L N 1.761 122.933 121.223 -0.084 0.000 2.360 96 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 96 L C -1.425 175.373 176.870 -0.120 0.000 1.057 96 L CA -2.503 52.286 54.840 -0.086 0.000 0.803 96 L CB 1.319 43.326 42.059 -0.087 0.000 1.207 96 L HN -0.076 nan 8.230 nan 0.000 0.445 97 P HA -0.067 nan 4.420 nan 0.000 0.269 97 P C 0.111 177.336 177.300 -0.126 0.000 1.205 97 P CA 0.021 63.070 63.100 -0.085 0.000 0.780 97 P CB 1.147 32.822 31.700 -0.041 0.000 0.858 98 V N 1.362 121.204 119.914 -0.121 0.000 3.219 98 V HA 0.107 4.227 4.120 -0.000 0.000 0.240 98 V C 1.498 177.585 176.094 -0.011 0.000 1.222 98 V CA 0.749 62.972 62.300 -0.129 0.000 1.181 98 V CB -0.551 31.143 31.823 -0.215 0.000 0.941 98 V HN 0.426 nan 8.190 nan 0.000 0.471 99 R N 2.189 122.689 120.500 0.001 0.000 4.556 99 R HA 0.411 4.751 4.340 -0.000 0.000 0.197 99 R C 0.835 177.156 176.300 0.035 0.000 1.791 99 R CA 0.487 56.604 56.100 0.028 0.000 1.526 99 R CB -0.442 29.869 30.300 0.018 0.000 1.410 99 R HN 0.466 nan 8.270 nan 0.000 0.826 100 G N 2.105 110.942 108.800 0.062 0.000 2.330 100 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.239 100 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.239 100 G C -0.504 174.416 174.900 0.032 0.000 0.818 100 G CA -0.005 45.127 45.100 0.054 0.000 1.189 100 G HN 0.535 nan 8.290 nan 0.000 0.337 101 Q N -0.646 119.174 119.800 0.035 0.000 2.626 101 Q HA 0.654 4.994 4.340 -0.000 0.000 0.300 101 Q C 0.328 176.339 176.000 0.019 0.000 0.988 101 Q CA -1.198 54.616 55.803 0.018 0.000 0.761 101 Q CB 1.495 30.238 28.738 0.008 0.000 1.494 101 Q HN 0.815 nan 8.270 nan 0.000 0.439 102 R N -1.027 119.479 120.500 0.010 0.000 2.543 102 R HA 0.588 4.928 4.340 -0.000 0.000 0.268 102 R C 0.168 176.471 176.300 0.005 0.000 1.067 102 R CA 0.094 56.199 56.100 0.009 0.000 1.142 102 R CB 0.698 31.001 30.300 0.005 0.000 1.110 102 R HN 0.806 nan 8.270 nan 0.000 0.549 103 T N -2.769 111.788 114.554 0.004 0.000 3.087 103 T HA 0.145 4.495 4.350 -0.000 0.000 0.283 103 T C 1.491 176.190 174.700 -0.001 0.000 0.956 103 T CA -0.426 61.674 62.100 -0.001 0.000 0.894 103 T CB -0.054 68.813 68.868 -0.002 0.000 1.160 103 T HN 0.673 nan 8.240 nan 0.000 0.532 104 R N 2.208 122.708 120.500 0.001 0.000 2.159 104 R HA 0.004 4.344 4.340 -0.000 0.000 0.237 104 R C 0.638 176.937 176.300 -0.001 0.000 1.131 104 R CA 1.791 57.891 56.100 0.001 0.000 0.982 104 R CB -0.156 30.145 30.300 0.002 0.000 0.868 104 R HN 0.674 nan 8.270 nan 0.000 0.453 105 T N -4.080 110.473 114.554 -0.001 0.000 2.681 105 T HA 0.375 4.725 4.350 -0.000 0.000 0.296 105 T C -0.392 174.306 174.700 -0.003 0.000 1.157 105 T CA -0.659 61.440 62.100 -0.002 0.000 1.025 105 T CB 0.975 69.842 68.868 -0.002 0.000 1.441 105 T HN 0.247 nan 8.240 nan 0.000 0.504 106 N N 0.704 119.402 118.700 -0.003 0.000 1.189 106 N HA -0.198 4.542 4.740 -0.000 0.000 0.105 106 N C 0.978 176.484 175.510 -0.006 0.000 0.794 106 N CA 2.756 55.804 53.050 -0.004 0.000 0.837 106 N CB -1.634 36.851 38.487 -0.004 0.000 0.971 106 N HN 2.275 nan 8.380 nan 0.000 0.657 107 A N -1.932 120.884 122.820 -0.007 0.000 2.783 107 A HA -0.300 4.020 4.320 -0.000 0.000 0.292 107 A C 1.350 178.928 177.584 -0.011 0.000 1.495 107 A CA 2.039 54.070 52.037 -0.010 0.000 0.787 107 A CB -1.063 17.930 19.000 -0.012 0.000 1.017 107 A HN 0.474 nan 8.150 nan 0.000 0.516 108 R N -0.942 119.553 120.500 -0.008 0.000 2.055 108 R HA 0.025 4.365 4.340 -0.000 0.000 0.221 108 R C 2.198 178.494 176.300 -0.007 0.000 1.154 108 R CA 1.474 57.570 56.100 -0.007 0.000 0.975 108 R CB -1.509 28.788 30.300 -0.005 0.000 0.869 108 R HN 0.583 nan 8.270 nan 0.000 0.437 109 T N 1.322 115.873 114.554 -0.006 0.000 2.714 109 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 109 T C 1.897 176.594 174.700 -0.004 0.000 1.036 109 T CA 2.069 64.166 62.100 -0.004 0.000 1.148 109 T CB -0.028 68.838 68.868 -0.003 0.000 0.856 109 T HN 0.223 nan 8.240 nan 0.000 0.462 110 R N -0.115 120.381 120.500 -0.007 0.000 2.112 110 R HA 0.178 4.518 4.340 -0.000 0.000 0.216 110 R C 2.458 178.751 176.300 -0.011 0.000 1.080 110 R CA 0.985 57.079 56.100 -0.009 0.000 0.996 110 R CB -0.039 30.250 30.300 -0.019 0.000 0.902 110 R HN 0.203 nan 8.270 nan 0.000 0.449 111 K N -0.845 119.547 120.400 -0.013 0.000 2.025 111 K HA 0.033 4.353 4.320 -0.000 0.000 0.207 111 K C 0.406 177.001 176.600 -0.009 0.000 1.049 111 K CA 1.383 57.662 56.287 -0.013 0.000 0.933 111 K CB 0.078 32.570 32.500 -0.013 0.000 0.714 111 K HN 0.362 nan 8.250 nan 0.000 0.438 112 G N -0.411 108.384 108.800 -0.007 0.000 2.297 112 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.209 112 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.209 112 G C -2.719 172.178 174.900 -0.005 0.000 1.267 112 G CA -0.861 44.236 45.100 -0.005 0.000 1.127 112 G HN 0.105 nan 8.290 nan 0.000 0.498 113 P HA 0.404 nan 4.420 nan 0.000 0.274 113 P C -0.248 177.050 177.300 -0.004 0.000 1.231 113 P CA -0.396 62.702 63.100 -0.004 0.000 0.790 113 P CB 0.367 32.065 31.700 -0.003 0.000 0.951 114 R N 2.235 122.733 120.500 -0.004 0.000 2.446 114 R HA 0.043 4.383 4.340 -0.000 0.000 0.314 114 R C -0.130 176.168 176.300 -0.004 0.000 1.003 114 R CA 0.193 56.291 56.100 -0.004 0.000 1.018 114 R CB -0.170 30.128 30.300 -0.003 0.000 0.945 114 R HN 0.343 nan 8.270 nan 0.000 0.419 115 K N 1.992 122.390 120.400 -0.004 0.000 2.222 115 K HA 0.102 4.422 4.320 -0.000 0.000 0.243 115 K C -0.422 176.176 176.600 -0.003 0.000 1.160 115 K CA 0.047 56.331 56.287 -0.004 0.000 1.090 115 K CB 0.783 33.281 32.500 -0.004 0.000 1.694 115 K HN 0.334 nan 8.250 nan 0.000 0.361 116 T N 1.608 116.160 114.554 -0.003 0.000 2.784 116 T HA 0.036 4.386 4.350 -0.000 0.000 0.291 116 T C 1.267 175.966 174.700 -0.002 0.000 0.942 116 T CA -0.289 61.810 62.100 -0.002 0.000 1.161 116 T CB 0.696 69.563 68.868 -0.002 0.000 0.885 116 T HN 0.072 nan 8.240 nan 0.000 0.534 117 V N 2.668 122.581 119.914 -0.002 0.000 2.686 117 V HA 0.500 4.620 4.120 -0.000 0.000 0.213 117 V C 1.662 177.755 176.094 -0.002 0.000 1.163 117 V CA 1.100 63.399 62.300 -0.002 0.000 1.208 117 V CB -0.366 31.456 31.823 -0.002 0.000 0.840 117 V HN 0.987 nan 8.190 nan 0.000 0.505 118 A N -2.388 120.431 122.820 -0.001 0.000 2.263 118 A HA 0.475 4.795 4.320 -0.000 0.000 0.150 118 A C 1.158 178.742 177.584 -0.001 0.000 1.963 118 A CA 1.268 53.304 52.037 -0.001 0.000 1.452 118 A CB -0.762 18.238 19.000 -0.001 0.000 1.568 118 A HN 1.860 nan 8.150 nan 0.000 0.323 119 G N 0.255 109.055 108.800 -0.001 0.000 2.726 119 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.261 119 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.261 119 G C -0.129 174.771 174.900 -0.001 0.000 1.352 119 G CA 0.469 45.569 45.100 -0.001 0.000 0.906 119 G HN 0.873 nan 8.290 nan 0.000 0.566 120 K N 0.047 120.447 120.400 -0.001 0.000 2.221 120 K HA 0.647 4.967 4.320 -0.000 0.000 0.243 120 K C -0.608 175.991 176.600 -0.000 0.000 0.968 120 K CA -0.753 55.534 56.287 -0.000 0.000 0.846 120 K CB 1.052 33.552 32.500 -0.000 0.000 1.141 120 K HN 0.532 nan 8.250 nan 0.000 0.434 121 K N 2.531 122.931 120.400 -0.000 0.000 2.535 121 K HA 0.160 4.480 4.320 -0.000 0.000 0.250 121 K C -0.410 176.190 176.600 -0.000 0.000 0.948 121 K CA -0.544 55.742 56.287 -0.000 0.000 0.796 121 K CB 1.894 34.393 32.500 -0.000 0.000 1.216 121 K HN 0.372 nan 8.250 nan 0.000 0.432 122 K N 1.221 121.621 120.400 -0.000 0.000 2.521 122 K HA 0.407 4.727 4.320 -0.000 0.000 0.213 122 K C -0.757 175.843 176.600 -0.000 0.000 1.223 122 K CA 0.288 56.575 56.287 -0.000 0.000 1.013 122 K CB 1.424 33.924 32.500 -0.000 0.000 1.017 122 K HN 0.619 nan 8.250 nan 0.000 0.591 123 A N 0.237 123.057 122.820 -0.000 0.000 2.490 123 A HA 0.525 4.845 4.320 -0.000 0.000 0.292 123 A C -2.765 174.818 177.584 -0.000 0.000 1.047 123 A CA -1.086 50.951 52.037 -0.000 0.000 0.632 123 A CB -0.132 18.868 19.000 -0.000 0.000 1.323 123 A HN 0.023 nan 8.150 nan 0.000 0.448 124 P HA 0.233 nan 4.420 nan 0.000 0.258 124 P C -0.020 177.279 177.300 -0.001 0.000 1.187 124 P CA 0.132 63.232 63.100 -0.001 0.000 0.767 124 P CB 0.230 31.930 31.700 -0.001 0.000 0.770 125 R N 2.149 122.649 120.500 -0.001 0.000 4.160 125 R HA 0.098 4.438 4.340 -0.000 0.000 0.216 125 R C 0.439 176.739 176.300 -0.001 0.000 2.009 125 R CA 0.209 56.308 56.100 -0.001 0.000 1.664 125 R CB -0.726 29.573 30.300 -0.001 0.000 1.216 125 R HN 0.290 nan 8.270 nan 0.000 0.648 126 K N 0.000 120.400 120.400 -0.001 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 126 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543