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 2hgi_1_P 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 0.000 177.595 177.584 0.018 0.000 1.274 2 A CA 0.000 52.047 52.037 0.016 0.000 0.836 2 A CB 0.000 19.010 19.000 0.016 0.000 0.831 3 R N 0.951 121.461 120.500 0.016 0.000 3.701 3 R HA 0.386 4.726 4.340 -0.000 0.000 0.210 3 R C -1.143 175.167 176.300 0.016 0.000 1.598 3 R CA -0.242 55.868 56.100 0.016 0.000 1.427 3 R CB -0.979 29.329 30.300 0.014 0.000 1.339 3 R HN 0.458 nan 8.270 nan 0.000 0.720 4 I N 3.208 123.788 120.570 0.018 0.000 2.308 4 I HA 0.187 4.357 4.170 -0.000 0.000 0.293 4 I C 1.071 177.196 176.117 0.012 0.000 1.078 4 I CA 0.400 61.709 61.300 0.016 0.000 1.292 4 I CB 1.215 39.225 38.000 0.016 0.000 1.423 4 I HN 0.669 nan 8.210 nan 0.000 0.493 5 A N 5.117 127.944 122.820 0.011 0.000 1.352 5 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 5 A C 1.107 178.698 177.584 0.011 0.000 0.487 5 A CA 0.480 52.523 52.037 0.009 0.000 1.103 5 A CB -2.043 16.959 19.000 0.003 0.000 1.465 5 A HN 1.395 nan 8.150 nan 0.000 0.721 6 G N -1.412 107.397 108.800 0.016 0.000 3.025 6 G HA2 0.599 4.559 3.960 -0.000 0.000 0.305 6 G HA3 0.599 4.559 3.960 -0.000 0.000 0.305 6 G C 0.579 175.492 174.900 0.022 0.000 1.568 6 G CA 0.996 46.107 45.100 0.018 0.000 0.916 6 G HN 2.172 nan 8.290 nan 0.000 0.502 7 V N -1.327 118.598 119.914 0.018 0.000 4.842 7 V HA -0.217 3.903 4.120 -0.000 0.000 0.241 7 V C 0.202 176.313 176.094 0.028 0.000 0.638 7 V CA 1.097 63.408 62.300 0.020 0.000 0.729 7 V CB -1.533 30.299 31.823 0.016 0.000 0.619 7 V HN 0.670 nan 8.190 nan 0.000 0.925 8 E N 0.991 121.209 120.200 0.030 0.000 1.842 8 E HA 0.334 4.684 4.350 -0.000 0.000 0.278 8 E C 0.611 177.233 176.600 0.037 0.000 1.171 8 E CA -0.150 56.273 56.400 0.040 0.000 1.127 8 E CB 0.318 30.035 29.700 0.028 0.000 1.100 8 E HN 0.935 nan 8.360 nan 0.000 0.456 9 I N 1.623 122.218 120.570 0.043 0.000 3.850 9 I HA 0.107 4.277 4.170 -0.000 0.000 0.333 9 I C -1.817 174.331 176.117 0.052 0.000 1.511 9 I CA -1.534 59.789 61.300 0.038 0.000 1.199 9 I CB -0.464 37.553 38.000 0.029 0.000 1.217 9 I HN -0.015 nan 8.210 nan 0.000 0.423 10 P HA -0.091 nan 4.420 nan 0.000 0.243 10 P C 0.764 178.102 177.300 0.063 0.000 1.134 10 P CA 0.289 63.456 63.100 0.113 0.000 1.109 10 P CB 0.533 32.298 31.700 0.109 0.000 1.140 11 R N 4.474 125.013 120.500 0.066 0.000 0.880 11 R HA -0.198 4.142 4.340 -0.000 0.000 0.049 11 R C 1.956 178.275 176.300 0.033 0.000 0.419 11 R CA 1.543 57.669 56.100 0.043 0.000 2.148 11 R CB -0.969 29.357 30.300 0.043 0.000 0.466 11 R HN 0.279 nan 8.270 nan 0.000 0.800 12 N N 0.805 119.524 118.700 0.032 0.000 2.659 12 N HA -0.158 4.582 4.740 -0.000 0.000 0.199 12 N C -0.777 174.746 175.510 0.021 0.000 1.116 12 N CA 1.047 54.111 53.050 0.023 0.000 0.940 12 N CB -0.053 38.448 38.487 0.024 0.000 0.962 12 N HN 0.235 nan 8.380 nan 0.000 0.451 13 K N 1.887 122.302 120.400 0.025 0.000 2.292 13 K HA 0.115 4.435 4.320 -0.000 0.000 0.270 13 K C 0.441 177.018 176.600 -0.039 0.000 1.062 13 K CA -0.661 55.627 56.287 0.002 0.000 0.916 13 K CB 1.288 33.806 32.500 0.030 0.000 1.166 13 K HN 0.253 nan 8.250 nan 0.000 0.458 14 R N 0.674 121.153 120.500 -0.036 0.000 3.213 14 R HA -0.154 4.186 4.340 -0.000 0.000 0.282 14 R C 0.885 177.147 176.300 -0.064 0.000 0.952 14 R CA -0.177 55.899 56.100 -0.041 0.000 1.176 14 R CB -0.622 29.658 30.300 -0.033 0.000 1.142 14 R HN 0.184 nan 8.270 nan 0.000 0.495 15 V N 1.546 121.431 119.914 -0.049 0.000 2.217 15 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 15 V C 2.433 178.474 176.094 -0.089 0.000 1.050 15 V CA 2.503 64.773 62.300 -0.049 0.000 1.007 15 V CB -1.096 30.714 31.823 -0.022 0.000 0.639 15 V HN 1.020 nan 8.190 nan 0.000 0.452 16 D N 0.704 121.054 120.400 -0.084 0.000 2.133 16 D HA -0.193 4.447 4.640 -0.000 0.000 0.192 16 D C 2.046 178.215 176.300 -0.218 0.000 1.001 16 D CA 2.080 56.011 54.000 -0.114 0.000 0.844 16 D CB -0.847 39.908 40.800 -0.075 0.000 0.944 16 D HN 0.420 nan 8.370 nan 0.000 0.447 17 V N 1.977 121.754 119.914 -0.228 0.000 2.332 17 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 17 V C 2.972 178.632 176.094 -0.724 0.000 1.055 17 V CA 1.975 64.050 62.300 -0.374 0.000 1.038 17 V CB -1.165 30.546 31.823 -0.187 0.000 0.651 17 V HN 0.382 nan 8.190 nan 0.000 0.450 18 A N 1.766 124.337 122.820 -0.417 0.000 1.824 18 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 18 A C 2.209 179.557 177.584 -0.392 0.000 1.209 18 A CA 2.306 54.135 52.037 -0.347 0.000 0.614 18 A CB -0.927 17.989 19.000 -0.139 0.000 0.852 18 A HN 0.604 nan 8.150 nan 0.000 0.447 19 L N -1.294 119.782 121.223 -0.245 0.000 2.011 19 L HA -0.246 4.094 4.340 -0.000 0.000 0.225 19 L C 2.067 178.801 176.870 -0.227 0.000 1.084 19 L CA 2.988 57.712 54.840 -0.193 0.000 0.791 19 L CB -2.216 39.753 42.059 -0.151 0.000 0.898 19 L HN 0.253 nan 8.230 nan 0.000 0.440 20 T N -1.013 113.366 114.554 -0.293 0.000 2.918 20 T HA -0.189 4.161 4.350 -0.000 0.000 0.271 20 T C 1.534 176.227 174.700 -0.012 0.000 1.104 20 T CA 1.741 63.721 62.100 -0.201 0.000 1.114 20 T CB -0.642 68.118 68.868 -0.181 0.000 0.855 20 T HN 0.544 nan 8.240 nan 0.000 0.518 21 Y N 0.143 120.392 120.300 -0.085 0.000 2.583 21 Y HA 0.225 4.775 4.550 -0.000 0.000 0.293 21 Y C 0.903 176.763 175.900 -0.067 0.000 1.157 21 Y CA -0.610 57.449 58.100 -0.069 0.000 1.315 21 Y CB -0.108 38.326 38.460 -0.043 0.000 1.021 21 Y HN 0.198 nan 8.280 nan 0.000 0.536 22 I N 0.335 120.938 120.570 0.055 0.000 2.441 22 I HA -0.077 4.093 4.170 -0.000 0.000 0.287 22 I C -0.065 176.041 176.117 -0.018 0.000 1.049 22 I CA -0.607 60.704 61.300 0.017 0.000 1.381 22 I CB 0.276 38.254 38.000 -0.037 0.000 1.409 22 I HN 0.045 nan 8.210 nan 0.000 0.523 23 Y N 5.683 125.958 120.300 -0.042 0.000 2.804 23 Y HA 0.145 4.695 4.550 -0.000 0.000 0.338 23 Y C 1.199 177.043 175.900 -0.093 0.000 1.252 23 Y CA 1.358 59.427 58.100 -0.051 0.000 1.576 23 Y CB 0.077 38.515 38.460 -0.037 0.000 1.223 23 Y HN 0.823 nan 8.280 nan 0.000 0.536 24 G N 5.474 114.115 108.800 -0.265 0.000 2.135 24 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.183 24 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.183 24 G C -0.573 174.107 174.900 -0.367 0.000 1.004 24 G CA -0.143 44.826 45.100 -0.219 0.000 0.677 24 G HN 0.620 nan 8.290 nan 0.000 0.512 25 I N -0.304 120.080 120.570 -0.311 0.000 2.607 25 I HA 0.742 4.912 4.170 -0.000 0.000 0.290 25 I C 0.509 176.502 176.117 -0.207 0.000 1.129 25 I CA -0.421 60.688 61.300 -0.319 0.000 1.042 25 I CB 1.881 39.706 38.000 -0.292 0.000 1.242 25 I HN 0.392 nan 8.210 nan 0.000 0.421 26 G N 4.302 112.990 108.800 -0.188 0.000 2.561 26 G HA2 0.317 4.277 3.960 -0.000 0.000 0.310 26 G HA3 0.317 4.277 3.960 -0.000 0.000 0.310 26 G C -1.228 173.622 174.900 -0.083 0.000 1.292 26 G CA -0.682 44.353 45.100 -0.109 0.000 0.811 26 G HN 0.309 nan 8.290 nan 0.000 0.482 27 K N -0.479 119.897 120.400 -0.040 0.000 2.339 27 K HA 0.399 4.719 4.320 -0.000 0.000 0.260 27 K C 1.519 178.131 176.600 0.020 0.000 0.989 27 K CA 0.938 57.219 56.287 -0.010 0.000 0.888 27 K CB 0.348 32.849 32.500 0.002 0.000 0.983 27 K HN 1.800 nan 8.250 nan 0.000 0.515 28 A N 0.138 122.996 122.820 0.064 0.000 3.292 28 A HA -0.305 4.015 4.320 -0.000 0.000 0.241 28 A C 1.765 179.499 177.584 0.250 0.000 0.569 28 A CA 1.915 54.036 52.037 0.140 0.000 1.149 28 A CB -1.032 18.046 19.000 0.131 0.000 1.321 28 A HN 0.679 nan 8.150 nan 0.000 0.679 29 R N -0.851 119.694 120.500 0.076 0.000 2.052 29 R HA 0.206 4.546 4.340 -0.000 0.000 0.226 29 R C 2.686 178.961 176.300 -0.041 0.000 1.145 29 R CA 1.889 57.870 56.100 -0.199 0.000 0.952 29 R CB -1.229 28.789 30.300 -0.470 0.000 0.847 29 R HN 1.018 nan 8.270 nan 0.000 0.431 30 A N 1.745 124.538 122.820 -0.045 0.000 1.883 30 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 30 A C 2.098 179.727 177.584 0.075 0.000 1.186 30 A CA 1.743 53.775 52.037 -0.008 0.000 0.624 30 A CB -0.306 18.667 19.000 -0.045 0.000 0.822 30 A HN 0.118 nan 8.150 nan 0.000 0.444 31 K N 0.272 120.727 120.400 0.090 0.000 1.969 31 K HA -0.117 4.203 4.320 -0.000 0.000 0.216 31 K C 1.998 178.692 176.600 0.156 0.000 1.048 31 K CA 1.757 58.104 56.287 0.100 0.000 0.948 31 K CB -0.508 32.043 32.500 0.086 0.000 0.726 31 K HN 0.584 nan 8.250 nan 0.000 0.442 32 E N 0.048 120.398 120.200 0.251 0.000 2.070 32 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 32 E C 2.014 178.827 176.600 0.355 0.000 1.004 32 E CA 1.558 58.122 56.400 0.274 0.000 0.805 32 E CB -0.259 29.637 29.700 0.327 0.000 0.744 32 E HN 0.352 nan 8.360 nan 0.000 0.451 33 A N 1.169 124.338 122.820 0.580 0.000 1.873 33 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 33 A C 2.334 180.107 177.584 0.315 0.000 1.186 33 A CA 1.026 53.463 52.037 0.666 0.000 0.616 33 A CB -0.753 18.599 19.000 0.586 0.000 0.823 33 A HN 0.125 nan 8.150 nan 0.000 0.442 34 L N -0.760 120.564 121.223 0.168 0.000 2.012 34 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 34 L C 2.645 179.507 176.870 -0.012 0.000 1.073 34 L CA 1.800 56.672 54.840 0.054 0.000 0.748 34 L CB -0.489 41.591 42.059 0.035 0.000 0.891 34 L HN 0.365 nan 8.230 nan 0.000 0.431 35 E N 0.471 120.682 120.200 0.018 0.000 2.019 35 E HA -0.298 4.052 4.350 -0.000 0.000 0.208 35 E C 2.136 178.666 176.600 -0.117 0.000 1.030 35 E CA 1.706 58.091 56.400 -0.024 0.000 0.856 35 E CB -0.175 29.535 29.700 0.017 0.000 0.781 35 E HN 0.197 nan 8.360 nan 0.000 0.471 36 K N -0.959 119.350 120.400 -0.152 0.000 2.283 36 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 36 K C 1.987 178.039 176.600 -0.914 0.000 1.048 36 K CA 1.471 57.547 56.287 -0.352 0.000 0.948 36 K CB -0.112 32.349 32.500 -0.065 0.000 0.742 36 K HN 0.122 nan 8.250 nan 0.000 0.458 37 T N -1.197 112.681 114.554 -1.126 0.000 2.976 37 T HA 0.127 4.477 4.350 -0.000 0.000 0.257 37 T C 0.303 174.788 174.700 -0.359 0.000 1.051 37 T CA 1.009 62.530 62.100 -0.965 0.000 1.141 37 T CB 0.008 68.562 68.868 -0.523 0.000 0.881 37 T HN 0.460 nan 8.240 nan 0.000 0.461 38 G N 1.904 110.561 108.800 -0.238 0.000 2.858 38 G HA2 0.005 3.965 3.960 -0.000 0.000 0.272 38 G HA3 0.005 3.965 3.960 -0.000 0.000 0.272 38 G C -0.430 174.425 174.900 -0.074 0.000 1.003 38 G CA -0.209 44.814 45.100 -0.127 0.000 1.241 38 G HN 1.007 nan 8.290 nan 0.000 0.569 39 I N -0.964 119.574 120.570 -0.053 0.000 2.690 39 I HA 0.387 4.557 4.170 -0.000 0.000 0.286 39 I C -0.138 175.966 176.117 -0.021 0.000 1.313 39 I CA -1.292 59.991 61.300 -0.029 0.000 1.070 39 I CB 1.687 39.678 38.000 -0.016 0.000 1.323 39 I HN 0.350 nan 8.210 nan 0.000 0.432 40 N N 7.723 126.412 118.700 -0.018 0.000 2.414 40 N HA 0.061 4.801 4.740 -0.000 0.000 0.268 40 N C -1.787 173.716 175.510 -0.011 0.000 1.286 40 N CA -0.656 52.386 53.050 -0.014 0.000 0.896 40 N CB 0.959 39.439 38.487 -0.012 0.000 1.093 40 N HN 0.460 nan 8.380 nan 0.000 0.480 41 P HA -0.078 nan 4.420 nan 0.000 0.261 41 P C 0.150 177.443 177.300 -0.012 0.000 1.277 41 P CA 0.605 63.699 63.100 -0.009 0.000 0.748 41 P CB -0.043 31.653 31.700 -0.005 0.000 1.062 42 A N -1.302 121.511 122.820 -0.011 0.000 1.963 42 A HA 0.061 4.381 4.320 -0.000 0.000 0.207 42 A C 0.955 178.533 177.584 -0.011 0.000 1.243 42 A CA 0.432 52.463 52.037 -0.010 0.000 0.728 42 A CB -1.273 17.723 19.000 -0.008 0.000 0.895 42 A HN 0.265 nan 8.150 nan 0.000 0.467 43 T N 0.777 115.325 114.554 -0.010 0.000 2.596 43 T HA 0.108 4.458 4.350 -0.000 0.000 0.252 43 T C 0.129 174.822 174.700 -0.011 0.000 1.033 43 T CA -0.064 62.030 62.100 -0.009 0.000 1.215 43 T CB -0.195 68.669 68.868 -0.008 0.000 1.011 43 T HN 0.289 nan 8.240 nan 0.000 0.498 44 R N 3.102 123.597 120.500 -0.009 0.000 2.389 44 R HA 0.321 4.661 4.340 -0.000 0.000 0.295 44 R C 1.373 177.669 176.300 -0.007 0.000 1.075 44 R CA -0.470 55.625 56.100 -0.009 0.000 1.005 44 R CB 0.044 30.342 30.300 -0.004 0.000 0.987 44 R HN 0.556 nan 8.270 nan 0.000 0.452 45 V N 5.113 125.021 119.914 -0.010 0.000 2.236 45 V HA -0.450 3.670 4.120 -0.000 0.000 0.255 45 V C 2.014 178.110 176.094 0.002 0.000 1.068 45 V CA 2.698 64.996 62.300 -0.005 0.000 1.044 45 V CB -0.631 31.190 31.823 -0.003 0.000 0.653 45 V HN 0.940 nan 8.190 nan 0.000 0.448 46 K N 0.457 120.860 120.400 0.005 0.000 2.448 46 K HA -0.236 4.084 4.320 -0.000 0.000 0.200 46 K C 0.858 177.461 176.600 0.005 0.000 1.045 46 K CA 2.180 58.471 56.287 0.007 0.000 0.933 46 K CB -0.425 32.079 32.500 0.007 0.000 0.755 46 K HN 0.608 nan 8.250 nan 0.000 0.481 47 D N 0.449 120.850 120.400 0.003 0.000 2.395 47 D HA 0.068 4.708 4.640 -0.000 0.000 0.213 47 D C 0.068 176.369 176.300 0.002 0.000 1.110 47 D CA -0.155 53.846 54.000 0.002 0.000 0.835 47 D CB 0.347 41.148 40.800 0.001 0.000 0.965 47 D HN 0.206 nan 8.370 nan 0.000 0.505 48 L N 1.841 123.066 121.223 0.003 0.000 2.281 48 L HA 0.170 4.510 4.340 -0.000 0.000 0.285 48 L C -0.075 176.799 176.870 0.007 0.000 1.074 48 L CA 0.066 54.909 54.840 0.005 0.000 0.817 48 L CB 1.113 43.176 42.059 0.007 0.000 1.168 48 L HN -0.233 nan 8.230 nan 0.000 0.434 49 T N 3.680 118.238 114.554 0.006 0.000 2.870 49 T HA -0.002 4.348 4.350 -0.000 0.000 0.300 49 T C 1.040 175.746 174.700 0.010 0.000 0.989 49 T CA -0.337 61.767 62.100 0.007 0.000 1.139 49 T CB 1.093 69.964 68.868 0.006 0.000 0.920 49 T HN 0.622 nan 8.240 nan 0.000 0.537 50 E N 2.498 122.705 120.200 0.011 0.000 2.169 50 E HA -0.213 4.137 4.350 -0.000 0.000 0.202 50 E C 2.182 178.791 176.600 0.015 0.000 1.016 50 E CA 1.691 58.099 56.400 0.013 0.000 0.817 50 E CB -0.361 29.346 29.700 0.012 0.000 0.736 50 E HN 0.744 nan 8.360 nan 0.000 0.462 51 A N 0.729 123.557 122.820 0.013 0.000 1.873 51 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 51 A C 1.999 179.593 177.584 0.018 0.000 1.186 51 A CA 1.716 53.762 52.037 0.015 0.000 0.616 51 A CB -0.490 18.517 19.000 0.011 0.000 0.823 51 A HN 0.279 nan 8.150 nan 0.000 0.442 52 E N -0.141 120.068 120.200 0.015 0.000 2.077 52 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 52 E C 1.976 178.592 176.600 0.027 0.000 0.989 52 E CA 1.309 57.719 56.400 0.016 0.000 0.800 52 E CB -0.442 29.264 29.700 0.010 0.000 0.746 52 E HN 0.395 nan 8.360 nan 0.000 0.452 53 V N 1.332 121.262 119.914 0.026 0.000 2.219 53 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 53 V C 2.400 178.520 176.094 0.043 0.000 1.053 53 V CA 1.832 64.151 62.300 0.032 0.000 1.009 53 V CB -0.847 30.991 31.823 0.025 0.000 0.636 53 V HN 0.134 nan 8.190 nan 0.000 0.445 54 V N 1.002 120.938 119.914 0.036 0.000 2.230 54 V HA -0.444 3.676 4.120 -0.000 0.000 0.256 54 V C 2.638 178.766 176.094 0.058 0.000 1.064 54 V CA 3.094 65.418 62.300 0.040 0.000 1.050 54 V CB -1.106 30.736 31.823 0.031 0.000 0.666 54 V HN 0.643 nan 8.190 nan 0.000 0.457 55 R N 0.566 121.099 120.500 0.055 0.000 2.115 55 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 55 R C 2.215 178.594 176.300 0.131 0.000 1.133 55 R CA 2.154 58.297 56.100 0.072 0.000 0.935 55 R CB -1.033 29.292 30.300 0.041 0.000 0.853 55 R HN 0.469 nan 8.270 nan 0.000 0.433 56 L N 0.440 121.739 121.223 0.127 0.000 2.012 56 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 56 L C 3.016 180.037 176.870 0.253 0.000 1.073 56 L CA 1.544 56.519 54.840 0.225 0.000 0.748 56 L CB -0.787 41.361 42.059 0.148 0.000 0.891 56 L HN 0.230 nan 8.230 nan 0.000 0.431 57 R N 1.080 121.660 120.500 0.133 0.000 2.097 57 R HA -0.224 4.116 4.340 -0.000 0.000 0.236 57 R C 2.153 178.492 176.300 0.064 0.000 1.135 57 R CA 2.437 58.585 56.100 0.080 0.000 0.934 57 R CB -0.295 30.036 30.300 0.053 0.000 0.846 57 R HN 0.515 nan 8.270 nan 0.000 0.431 58 E N -0.456 119.790 120.200 0.077 0.000 2.072 58 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 58 E C 1.821 178.454 176.600 0.056 0.000 0.985 58 E CA 1.305 57.739 56.400 0.057 0.000 0.801 58 E CB -0.600 29.137 29.700 0.062 0.000 0.750 58 E HN 0.395 nan 8.360 nan 0.000 0.452 59 Y N 2.080 122.406 120.300 0.043 0.000 1.885 59 Y HA -0.372 4.178 4.550 -0.000 0.000 0.233 59 Y C 2.196 178.144 175.900 0.080 0.000 1.104 59 Y CA 1.735 59.865 58.100 0.051 0.000 1.045 59 Y CB -1.012 37.479 38.460 0.051 0.000 0.906 59 Y HN -0.147 nan 8.280 nan 0.000 0.508 60 V N 1.564 120.870 119.914 -1.013 0.000 2.515 60 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 60 V C 2.481 178.436 176.094 -0.233 0.000 1.058 60 V CA 1.876 63.699 62.300 -0.796 0.000 1.064 60 V CB -0.800 30.841 31.823 -0.302 0.000 0.675 60 V HN 0.560 nan 8.190 nan 0.000 0.461 61 E N 1.066 121.189 120.200 -0.129 0.000 2.170 61 E HA -0.337 4.013 4.350 -0.000 0.000 0.229 61 E C 1.704 178.287 176.600 -0.029 0.000 1.074 61 E CA 2.555 58.931 56.400 -0.040 0.000 0.930 61 E CB -0.281 29.413 29.700 -0.011 0.000 0.806 61 E HN 0.651 nan 8.360 nan 0.000 0.478 62 N N -1.175 117.496 118.700 -0.049 0.000 2.184 62 N HA 0.036 4.776 4.740 -0.000 0.000 0.206 62 N C 1.023 176.502 175.510 -0.051 0.000 1.151 62 N CA 0.628 53.663 53.050 -0.025 0.000 0.878 62 N CB 0.295 38.776 38.487 -0.011 0.000 1.014 62 N HN -0.005 nan 8.380 nan 0.000 0.512 63 T N -0.435 114.038 114.554 -0.135 0.000 2.746 63 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 63 T C 0.424 175.030 174.700 -0.156 0.000 1.039 63 T CA 1.187 63.170 62.100 -0.195 0.000 1.142 63 T CB 0.030 68.623 68.868 -0.460 0.000 0.866 63 T HN 0.234 nan 8.240 nan 0.000 0.444 64 W N 0.615 121.816 121.300 -0.165 0.000 2.600 64 W HA 0.576 5.236 4.660 -0.000 0.000 0.517 64 W C -0.240 176.243 176.519 -0.061 0.000 1.750 64 W CA -0.667 56.622 57.345 -0.094 0.000 1.805 64 W CB 0.721 30.124 29.460 -0.096 0.000 2.314 64 W HN -0.123 nan 8.180 nan 0.000 0.726 65 K N 1.571 122.187 120.400 0.360 0.000 2.599 65 K HA 0.081 4.401 4.320 -0.000 0.000 0.300 65 K C -0.235 176.466 176.600 0.168 0.000 1.437 65 K CA -0.044 56.351 56.287 0.179 0.000 0.989 65 K CB -0.084 32.486 32.500 0.116 0.000 1.423 65 K HN 0.261 nan 8.250 nan 0.000 0.507 66 L N -2.197 119.091 121.223 0.109 0.000 2.704 66 L HA 0.648 4.988 4.340 -0.000 0.000 0.218 66 L C 0.757 177.691 176.870 0.107 0.000 1.767 66 L CA -0.709 54.191 54.840 0.100 0.000 2.905 66 L CB -0.505 41.546 42.059 -0.013 0.000 2.715 66 L HN 0.207 nan 8.230 nan 0.000 0.759 67 E N 0.186 120.479 120.200 0.154 0.000 4.365 67 E HA -0.249 4.101 4.350 -0.000 0.000 0.209 67 E C 1.001 177.561 176.600 -0.067 0.000 1.515 67 E CA 1.435 57.901 56.400 0.110 0.000 2.510 67 E CB -1.321 28.405 29.700 0.044 0.000 2.124 67 E HN 0.874 nan 8.360 nan 0.000 0.439 68 G N -0.091 108.658 108.800 -0.085 0.000 2.513 68 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.219 68 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.219 68 G C 1.416 176.230 174.900 -0.144 0.000 1.160 68 G CA 1.632 46.643 45.100 -0.149 0.000 0.767 68 G HN 0.596 nan 8.290 nan 0.000 0.571 69 E N -0.041 120.111 120.200 -0.079 0.000 2.106 69 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 69 E C 2.372 178.929 176.600 -0.071 0.000 0.984 69 E CA 0.670 57.033 56.400 -0.062 0.000 0.806 69 E CB -0.289 29.395 29.700 -0.027 0.000 0.750 69 E HN 0.429 nan 8.360 nan 0.000 0.458 70 L N 0.785 121.974 121.223 -0.057 0.000 1.991 70 L HA -0.354 3.986 4.340 -0.000 0.000 0.221 70 L C 2.413 179.218 176.870 -0.107 0.000 1.079 70 L CA 2.037 56.861 54.840 -0.026 0.000 0.778 70 L CB -0.311 41.790 42.059 0.070 0.000 0.893 70 L HN 0.159 nan 8.230 nan 0.000 0.437 71 R N 0.008 120.329 120.500 -0.298 0.000 2.103 71 R HA -0.234 4.106 4.340 -0.000 0.000 0.234 71 R C 2.376 178.576 176.300 -0.168 0.000 1.132 71 R CA 1.681 57.574 56.100 -0.345 0.000 0.925 71 R CB -1.088 28.885 30.300 -0.545 0.000 0.842 71 R HN 0.618 nan 8.270 nan 0.000 0.430 72 A N 1.508 124.244 122.820 -0.140 0.000 1.944 72 A HA -0.339 3.981 4.320 -0.000 0.000 0.222 72 A C 2.179 179.727 177.584 -0.060 0.000 1.237 72 A CA 2.167 54.154 52.037 -0.084 0.000 0.668 72 A CB -0.654 18.306 19.000 -0.065 0.000 0.830 72 A HN 0.425 nan 8.150 nan 0.000 0.471 73 E N -0.018 120.152 120.200 -0.051 0.000 2.006 73 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 73 E C 2.146 178.729 176.600 -0.028 0.000 0.993 73 E CA 1.617 58.000 56.400 -0.028 0.000 0.808 73 E CB -0.877 28.817 29.700 -0.011 0.000 0.764 73 E HN 0.290 nan 8.360 nan 0.000 0.449 74 V N 2.056 121.954 119.914 -0.027 0.000 2.311 74 V HA -0.389 3.731 4.120 -0.000 0.000 0.256 74 V C 2.588 178.660 176.094 -0.037 0.000 1.077 74 V CA 2.414 64.702 62.300 -0.021 0.000 1.067 74 V CB -1.241 30.577 31.823 -0.009 0.000 0.659 74 V HN 0.441 nan 8.190 nan 0.000 0.451 75 A N -0.103 122.687 122.820 -0.050 0.000 1.829 75 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 75 A C 2.517 180.081 177.584 -0.034 0.000 1.207 75 A CA 2.659 54.667 52.037 -0.048 0.000 0.622 75 A CB -1.350 17.618 19.000 -0.054 0.000 0.846 75 A HN 0.730 nan 8.150 nan 0.000 0.447 76 A N 1.143 123.946 122.820 -0.029 0.000 1.969 76 A HA -0.376 3.944 4.320 -0.000 0.000 0.223 76 A C 2.000 179.576 177.584 -0.013 0.000 1.218 76 A CA 2.751 54.777 52.037 -0.019 0.000 0.667 76 A CB -1.286 17.704 19.000 -0.016 0.000 0.826 76 A HN 0.899 nan 8.150 nan 0.000 0.472 77 N N 0.042 118.734 118.700 -0.014 0.000 2.106 77 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 77 N C 1.841 177.344 175.510 -0.012 0.000 1.029 77 N CA 1.810 54.855 53.050 -0.008 0.000 0.848 77 N CB -0.444 38.040 38.487 -0.006 0.000 1.007 77 N HN 0.570 nan 8.380 nan 0.000 0.423 78 I N 0.908 121.462 120.570 -0.026 0.000 2.264 78 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 78 I C 2.787 178.896 176.117 -0.013 0.000 1.111 78 I CA 0.933 62.212 61.300 -0.036 0.000 1.382 78 I CB -0.311 37.646 38.000 -0.072 0.000 1.060 78 I HN 0.140 nan 8.210 nan 0.000 0.418 79 K N 1.795 122.188 120.400 -0.012 0.000 1.985 79 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 79 K C 2.272 178.875 176.600 0.005 0.000 1.047 79 K CA 1.912 58.196 56.287 -0.003 0.000 0.932 79 K CB -0.240 32.255 32.500 -0.008 0.000 0.716 79 K HN 0.417 nan 8.250 nan 0.000 0.439 80 R N 1.791 122.293 120.500 0.004 0.000 2.080 80 R HA -0.121 4.219 4.340 -0.000 0.000 0.236 80 R C 2.498 178.808 176.300 0.017 0.000 1.137 80 R CA 1.842 57.948 56.100 0.009 0.000 0.943 80 R CB -1.246 29.058 30.300 0.008 0.000 0.846 80 R HN 0.228 nan 8.270 nan 0.000 0.431 81 L N -0.690 120.545 121.223 0.019 0.000 2.017 81 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 81 L C 2.159 179.055 176.870 0.043 0.000 1.073 81 L CA 1.890 56.750 54.840 0.033 0.000 0.745 81 L CB -0.996 41.085 42.059 0.038 0.000 0.894 81 L HN 0.276 nan 8.230 nan 0.000 0.432 82 M N 0.336 119.960 119.600 0.041 0.000 2.476 82 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 82 M C 1.358 177.679 176.300 0.036 0.000 1.079 82 M CA 1.392 56.722 55.300 0.049 0.000 1.104 82 M CB -0.705 31.925 32.600 0.050 0.000 1.409 82 M HN 0.390 nan 8.290 nan 0.000 0.467 83 D N 0.182 120.598 120.400 0.026 0.000 2.197 83 D HA 0.012 4.652 4.640 -0.000 0.000 0.212 83 D C 1.757 178.069 176.300 0.020 0.000 0.963 83 D CA 0.884 54.895 54.000 0.019 0.000 0.864 83 D CB 0.056 40.863 40.800 0.013 0.000 1.009 83 D HN 0.456 nan 8.370 nan 0.000 0.479 84 I N -1.896 118.687 120.570 0.021 0.000 2.814 84 I HA 0.071 4.241 4.170 -0.000 0.000 0.100 84 I C 1.618 177.748 176.117 0.023 0.000 0.993 84 I CA 1.443 62.755 61.300 0.021 0.000 1.297 84 I CB -0.618 37.395 38.000 0.022 0.000 1.126 84 I HN 0.051 nan 8.210 nan 0.000 0.458 85 G N -0.460 108.357 108.800 0.029 0.000 3.873 85 G HA2 0.179 4.139 3.960 -0.000 0.000 0.232 85 G HA3 0.179 4.139 3.960 -0.000 0.000 0.232 85 G C 0.319 175.244 174.900 0.042 0.000 1.097 85 G CA 0.349 45.466 45.100 0.028 0.000 0.889 85 G HN 0.887 nan 8.290 nan 0.000 0.532 86 C N -0.354 118.983 119.300 0.061 0.000 2.608 86 C HA 0.215 4.675 4.460 -0.000 0.000 0.407 86 C C 1.665 176.750 174.990 0.158 0.000 1.322 86 C CA -0.501 58.575 59.018 0.097 0.000 1.778 86 C CB -0.930 26.863 27.740 0.088 0.000 2.654 86 C HN 0.459 nan 8.230 nan 0.000 0.622 87 Y N 1.720 122.030 120.300 0.016 0.000 2.014 87 Y HA -0.215 4.335 4.550 0.000 0.000 0.270 87 Y C 2.938 178.849 175.900 0.018 0.000 1.145 87 Y CA 1.865 59.972 58.100 0.013 0.000 1.106 87 Y CB -0.340 38.126 38.460 0.010 0.000 0.968 87 Y HN 0.748 nan 8.280 nan 0.000 0.484 88 R N 0.852 121.462 120.500 0.183 0.000 2.091 88 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 88 R C 2.295 178.670 176.300 0.125 0.000 1.136 88 R CA 1.370 57.496 56.100 0.043 0.000 0.959 88 R CB -1.080 29.219 30.300 -0.001 0.000 0.856 88 R HN 0.611 nan 8.270 nan 0.000 0.437 89 G N 1.393 110.271 108.800 0.131 0.000 2.545 89 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 89 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 89 G C 1.606 176.583 174.900 0.128 0.000 1.218 89 G CA 1.117 46.288 45.100 0.120 0.000 0.787 89 G HN 0.286 nan 8.290 nan 0.000 0.571 90 L N -0.281 121.014 121.223 0.121 0.000 1.990 90 L HA -0.152 4.188 4.340 -0.000 0.000 0.213 90 L C 3.074 180.003 176.870 0.098 0.000 1.072 90 L CA 1.502 56.402 54.840 0.100 0.000 0.755 90 L CB -0.535 41.578 42.059 0.092 0.000 0.889 90 L HN 0.050 nan 8.230 nan 0.000 0.432 91 R N -0.331 120.238 120.500 0.115 0.000 2.196 91 R HA -0.263 4.077 4.340 -0.000 0.000 0.244 91 R C 2.305 178.577 176.300 -0.046 0.000 1.121 91 R CA 2.135 58.250 56.100 0.026 0.000 0.930 91 R CB -1.274 29.006 30.300 -0.033 0.000 0.890 91 R HN 0.521 nan 8.270 nan 0.000 0.435 92 H N -0.331 118.760 119.070 0.035 0.000 2.457 92 H HA -0.038 4.518 4.556 -0.000 0.000 0.294 92 H C 2.194 177.537 175.328 0.025 0.000 1.064 92 H CA 1.242 57.304 56.048 0.024 0.000 1.330 92 H CB -0.065 29.707 29.762 0.018 0.000 1.395 92 H HN 0.219 nan 8.280 nan 0.000 0.541 93 R N 0.625 121.203 120.500 0.130 0.000 2.134 93 R HA -0.172 4.168 4.340 -0.000 0.000 0.248 93 R C 1.832 178.167 176.300 0.058 0.000 1.143 93 R CA 1.601 57.750 56.100 0.081 0.000 0.957 93 R CB 0.195 30.534 30.300 0.064 0.000 0.867 93 R HN 0.074 nan 8.270 nan 0.000 0.441 94 R N -1.584 118.942 120.500 0.043 0.000 2.237 94 R HA 0.162 4.502 4.340 -0.000 0.000 0.195 94 R C 0.702 177.015 176.300 0.022 0.000 0.956 94 R CA 0.890 57.006 56.100 0.028 0.000 1.029 94 R CB 0.496 30.808 30.300 0.019 0.000 0.972 94 R HN 0.504 nan 8.270 nan 0.000 0.493 95 G N 1.717 110.524 108.800 0.011 0.000 2.392 95 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 95 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 95 G C -0.193 174.683 174.900 -0.039 0.000 1.097 95 G CA 0.140 45.243 45.100 0.006 0.000 0.840 95 G HN 0.218 nan 8.290 nan 0.000 0.492 96 L N -2.343 118.821 121.223 -0.098 0.000 2.313 96 L HA 0.882 5.222 4.340 -0.000 0.000 0.268 96 L C -1.945 174.823 176.870 -0.170 0.000 1.010 96 L CA -2.983 51.800 54.840 -0.095 0.000 0.814 96 L CB 1.353 43.376 42.059 -0.059 0.000 1.304 96 L HN -0.099 nan 8.230 nan 0.000 0.441 97 P HA -0.020 nan 4.420 nan 0.000 0.248 97 P C 0.850 178.055 177.300 -0.159 0.000 1.550 97 P CA 0.023 63.054 63.100 -0.116 0.000 1.252 97 P CB 0.181 31.845 31.700 -0.060 0.000 1.869 98 V N 2.462 122.196 119.914 -0.299 0.000 3.398 98 V HA -0.130 3.990 4.120 -0.000 0.000 0.275 98 V C 1.718 177.729 176.094 -0.138 0.000 1.207 98 V CA 1.332 63.462 62.300 -0.284 0.000 1.189 98 V CB -1.306 30.175 31.823 -0.570 0.000 0.838 98 V HN 0.414 nan 8.190 nan 0.000 0.546 99 R N -0.170 120.274 120.500 -0.094 0.000 2.767 99 R HA 0.404 4.744 4.340 -0.000 0.000 0.377 99 R C 1.325 177.589 176.300 -0.059 0.000 1.151 99 R CA 0.587 56.656 56.100 -0.052 0.000 1.046 99 R CB 0.607 30.901 30.300 -0.010 0.000 1.404 99 R HN 0.470 nan 8.270 nan 0.000 0.580 100 G N 0.862 109.612 108.800 -0.084 0.000 5.045 100 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.229 100 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.229 100 G C 0.171 175.044 174.900 -0.046 0.000 1.440 100 G CA 0.280 45.341 45.100 -0.066 0.000 0.936 100 G HN 0.389 nan 8.290 nan 0.000 0.690 101 Q N -0.816 118.963 119.800 -0.035 0.000 2.609 101 Q HA -0.151 4.189 4.340 -0.000 0.000 0.327 101 Q C 1.441 177.429 176.000 -0.019 0.000 1.462 101 Q CA 1.933 57.722 55.803 -0.024 0.000 0.385 101 Q CB -0.068 28.655 28.738 -0.026 0.000 2.201 101 Q HN 0.829 nan 8.270 nan 0.000 0.582 102 R N 0.426 120.918 120.500 -0.013 0.000 2.127 102 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 102 R C 1.270 177.566 176.300 -0.007 0.000 1.134 102 R CA 2.502 58.597 56.100 -0.008 0.000 0.975 102 R CB -0.601 29.696 30.300 -0.006 0.000 0.865 102 R HN 1.033 nan 8.270 nan 0.000 0.447 103 T N -3.680 110.867 114.554 -0.011 0.000 12.053 103 T HA -0.478 3.872 4.350 -0.000 0.000 0.419 103 T C 1.423 176.120 174.700 -0.004 0.000 1.444 103 T CA 2.018 64.113 62.100 -0.010 0.000 2.397 103 T CB -1.361 67.504 68.868 -0.005 0.000 2.865 103 T HN 0.557 nan 8.240 nan 0.000 0.878 104 R N 3.104 123.604 120.500 -0.001 0.000 2.256 104 R HA -0.054 4.286 4.340 -0.000 0.000 0.216 104 R C 0.923 177.222 176.300 -0.001 0.000 1.080 104 R CA 2.300 58.400 56.100 0.000 0.000 0.848 104 R CB -0.941 29.360 30.300 0.001 0.000 0.794 104 R HN 0.827 nan 8.270 nan 0.000 0.438 105 T N -0.001 114.552 114.554 -0.002 0.000 2.794 105 T HA 0.371 4.721 4.350 -0.000 0.000 0.280 105 T C -0.913 173.785 174.700 -0.003 0.000 0.987 105 T CA -0.871 61.228 62.100 -0.002 0.000 0.993 105 T CB 1.191 70.059 68.868 -0.001 0.000 0.939 105 T HN 0.629 nan 8.240 nan 0.000 0.449 106 N N 0.935 119.633 118.700 -0.003 0.000 4.065 106 N HA -0.044 4.696 4.740 -0.000 0.000 0.309 106 N C -0.007 175.500 175.510 -0.005 0.000 2.189 106 N CA 0.671 53.719 53.050 -0.003 0.000 2.863 106 N CB -1.280 37.206 38.487 -0.002 0.000 0.362 106 N HN 1.650 nan 8.380 nan 0.000 0.685 107 A N 1.389 124.206 122.820 -0.005 0.000 2.265 107 A HA 0.062 4.382 4.320 -0.000 0.000 0.224 107 A C 1.127 178.709 177.584 -0.004 0.000 2.885 107 A CA -0.285 51.748 52.037 -0.007 0.000 1.763 107 A CB -0.064 18.927 19.000 -0.014 0.000 0.191 107 A HN 0.436 nan 8.150 nan 0.000 0.698 108 R N 0.043 120.542 120.500 -0.001 0.000 2.152 108 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 108 R C 1.778 178.081 176.300 0.005 0.000 1.117 108 R CA 1.885 57.986 56.100 0.002 0.000 0.981 108 R CB -1.230 29.071 30.300 0.002 0.000 0.870 108 R HN 0.538 nan 8.270 nan 0.000 0.451 109 T N 1.161 115.719 114.554 0.006 0.000 2.803 109 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 109 T C 1.796 176.506 174.700 0.016 0.000 1.052 109 T CA 1.913 64.019 62.100 0.011 0.000 1.136 109 T CB -0.089 68.785 68.868 0.011 0.000 0.864 109 T HN 0.199 nan 8.240 nan 0.000 0.467 110 R N 1.790 122.297 120.500 0.012 0.000 2.051 110 R HA 0.149 4.489 4.340 -0.000 0.000 0.225 110 R C 2.262 178.570 176.300 0.014 0.000 1.155 110 R CA 1.788 57.897 56.100 0.015 0.000 0.945 110 R CB -0.772 29.524 30.300 -0.006 0.000 0.840 110 R HN 0.262 nan 8.270 nan 0.000 0.432 111 K N -0.745 119.658 120.400 0.004 0.000 2.044 111 K HA -0.053 4.267 4.320 -0.000 0.000 0.210 111 K C 0.586 177.192 176.600 0.011 0.000 1.049 111 K CA 1.922 58.212 56.287 0.005 0.000 0.927 111 K CB -0.307 32.194 32.500 0.001 0.000 0.713 111 K HN 0.470 nan 8.250 nan 0.000 0.443 112 G N -0.209 108.597 108.800 0.010 0.000 2.113 112 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.082 112 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.082 112 G C -2.727 172.177 174.900 0.007 0.000 1.155 112 G CA -0.277 44.829 45.100 0.010 0.000 1.241 112 G HN 0.290 nan 8.290 nan 0.000 0.453 113 P HA 0.556 nan 4.420 nan 0.000 0.300 113 P C -0.059 177.243 177.300 0.003 0.000 1.326 113 P CA -0.543 62.559 63.100 0.004 0.000 0.844 113 P CB 1.500 33.202 31.700 0.004 0.000 0.992 114 R N 1.729 122.230 120.500 0.002 0.000 2.777 114 R HA -0.067 4.273 4.340 -0.000 0.000 0.268 114 R C 0.834 177.135 176.300 0.002 0.000 0.979 114 R CA 0.861 56.962 56.100 0.002 0.000 1.117 114 R CB 0.076 30.377 30.300 0.001 0.000 0.985 114 R HN 0.526 nan 8.270 nan 0.000 0.442 115 K N 0.778 121.179 120.400 0.002 0.000 3.439 115 K HA 0.025 4.345 4.320 -0.000 0.000 0.170 115 K C -0.971 175.630 176.600 0.001 0.000 1.035 115 K CA -0.055 56.233 56.287 0.002 0.000 0.794 115 K CB 0.453 32.955 32.500 0.002 0.000 0.795 115 K HN 0.770 nan 8.250 nan 0.000 0.519 116 T N -1.165 113.390 114.554 0.001 0.000 2.849 116 T HA 0.028 4.378 4.350 -0.000 0.000 0.289 116 T C 1.048 175.748 174.700 0.001 0.000 1.010 116 T CA -0.006 62.095 62.100 0.001 0.000 1.161 116 T CB 0.877 69.745 68.868 0.001 0.000 0.989 116 T HN 0.100 nan 8.240 nan 0.000 0.523 117 V N 0.245 120.159 119.914 0.001 0.000 3.548 117 V HA 0.699 4.819 4.120 -0.000 0.000 0.279 117 V C 1.133 177.227 176.094 0.001 0.000 1.446 117 V CA 0.291 62.591 62.300 0.001 0.000 1.023 117 V CB -1.103 30.720 31.823 0.001 0.000 0.820 117 V HN 1.271 nan 8.190 nan 0.000 0.438 118 A N -0.232 122.588 122.820 0.001 0.000 2.448 118 A HA 0.783 5.103 4.320 -0.000 0.000 0.137 118 A C 0.444 178.029 177.584 0.000 0.000 1.514 118 A CA 0.487 52.524 52.037 0.000 0.000 2.556 118 A CB 0.108 19.109 19.000 0.000 0.000 2.652 118 A HN 1.843 nan 8.150 nan 0.000 1.134 119 G N -0.702 108.098 108.800 0.000 0.000 2.343 119 G HA2 0.434 4.394 3.960 -0.000 0.000 0.298 119 G HA3 0.434 4.394 3.960 -0.000 0.000 0.298 119 G C -0.362 174.538 174.900 0.000 0.000 1.644 119 G CA 0.454 45.554 45.100 0.000 0.000 0.958 119 G HN 0.636 nan 8.290 nan 0.000 0.702 120 K N -0.034 120.366 120.400 0.000 0.000 2.143 120 K HA 0.523 4.843 4.320 -0.000 0.000 0.209 120 K C 0.128 176.728 176.600 0.000 0.000 1.042 120 K CA 0.840 57.127 56.287 0.000 0.000 1.000 120 K CB 0.008 32.508 32.500 0.000 0.000 1.134 120 K HN 0.608 nan 8.250 nan 0.000 0.456 121 K N 0.519 120.919 120.400 0.000 0.000 1.941 121 K HA 0.008 4.328 4.320 -0.000 0.000 0.382 121 K C -2.188 174.412 176.600 0.000 0.000 1.872 121 K CA 0.255 56.542 56.287 0.000 0.000 1.028 121 K CB -0.752 31.748 32.500 0.000 0.000 1.409 121 K HN 0.461 nan 8.250 nan 0.000 0.414 122 K N 1.867 122.267 120.400 0.000 0.000 5.422 122 K HA 0.010 4.330 4.320 -0.000 0.000 0.441 122 K C -1.626 174.974 176.600 0.000 0.000 1.132 122 K CA 1.020 57.307 56.287 0.000 0.000 1.304 122 K CB -1.361 31.140 32.500 0.000 0.000 1.710 122 K HN 1.188 nan 8.250 nan 0.000 0.405 123 A N 3.812 126.632 122.820 0.000 0.000 2.158 123 A HA 0.322 4.642 4.320 -0.000 0.000 0.289 123 A C -2.672 174.912 177.584 0.000 0.000 0.995 123 A CA -0.951 51.087 52.037 0.000 0.000 0.915 123 A CB 0.402 19.403 19.000 0.000 0.000 1.002 123 A HN 0.245 nan 8.150 nan 0.000 0.343 124 P HA -0.117 nan 4.420 nan 0.000 0.128 124 P C 0.812 178.112 177.300 0.000 0.000 0.697 124 P CA 0.919 64.019 63.100 0.000 0.000 1.191 124 P CB -0.247 31.453 31.700 0.000 0.000 1.488 125 R N 1.308 121.808 120.500 0.000 0.000 2.391 125 R HA 0.198 4.538 4.340 -0.000 0.000 0.225 125 R C 0.681 176.981 176.300 0.000 0.000 1.079 125 R CA 0.056 56.156 56.100 0.000 0.000 1.147 125 R CB 0.089 30.390 30.300 0.000 0.000 1.103 125 R HN 0.156 nan 8.270 nan 0.000 0.499 126 K N 0.000 120.400 120.400 0.000 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 0.000 0.000 0.838 126 K CB 0.000 32.500 32.500 0.000 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543