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 1voq_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 0.000 177.596 177.584 0.021 0.000 1.274 2 A CA 0.000 52.051 52.037 0.024 0.000 0.836 2 A CB 0.000 19.017 19.000 0.028 0.000 0.831 3 R N 0.893 121.403 120.500 0.017 0.000 2.606 3 R HA 0.387 4.727 4.340 -0.000 0.000 0.276 3 R C 0.509 176.816 176.300 0.010 0.000 1.416 3 R CA 0.386 56.494 56.100 0.014 0.000 1.064 3 R CB -0.611 29.696 30.300 0.011 0.000 1.117 3 R HN 0.641 nan 8.270 nan 0.000 0.543 4 I N -0.614 119.962 120.570 0.010 0.000 4.456 4 I HA 0.251 4.421 4.170 -0.000 0.000 0.329 4 I C 1.036 177.154 176.117 0.002 0.000 1.313 4 I CA 0.245 61.549 61.300 0.005 0.000 1.205 4 I CB 0.503 38.506 38.000 0.004 0.000 1.179 4 I HN 0.574 nan 8.210 nan 0.000 0.419 5 A N 0.807 123.630 122.820 0.005 0.000 1.958 5 A HA 0.768 5.088 4.320 -0.000 0.000 0.185 5 A C 0.499 178.088 177.584 0.008 0.000 1.833 5 A CA 0.385 52.425 52.037 0.005 0.000 1.630 5 A CB -0.383 18.619 19.000 0.004 0.000 1.437 5 A HN 0.122 nan 8.150 nan 0.000 0.732 6 G N -0.113 108.695 108.800 0.013 0.000 2.544 6 G HA2 0.604 4.564 3.960 -0.000 0.000 0.313 6 G HA3 0.604 4.564 3.960 -0.000 0.000 0.313 6 G C 0.343 175.250 174.900 0.012 0.000 1.316 6 G CA 0.298 45.404 45.100 0.011 0.000 0.944 6 G HN 1.913 nan 8.290 nan 0.000 0.489 7 V N -1.406 118.511 119.914 0.006 0.000 4.374 7 V HA -0.196 3.924 4.120 -0.000 0.000 0.218 7 V C -0.369 175.734 176.094 0.015 0.000 0.599 7 V CA 1.213 63.516 62.300 0.005 0.000 0.843 7 V CB -1.994 29.825 31.823 -0.007 0.000 0.841 7 V HN 0.654 nan 8.190 nan 0.000 1.012 8 E N 0.939 121.153 120.200 0.022 0.000 2.081 8 E HA 0.704 5.054 4.350 -0.000 0.000 0.276 8 E C 0.204 176.823 176.600 0.032 0.000 0.950 8 E CA -0.536 55.883 56.400 0.033 0.000 0.776 8 E CB 1.407 31.129 29.700 0.036 0.000 1.094 8 E HN 0.784 nan 8.360 nan 0.000 0.402 9 I N 3.786 124.379 120.570 0.038 0.000 2.931 9 I HA 0.153 4.323 4.170 -0.000 0.000 0.322 9 I C -2.214 173.935 176.117 0.053 0.000 1.446 9 I CA -1.425 59.897 61.300 0.037 0.000 0.825 9 I CB 1.038 39.054 38.000 0.027 0.000 2.195 9 I HN 0.066 nan 8.210 nan 0.000 0.608 10 P HA 0.473 nan 4.420 nan 0.000 0.280 10 P C -0.476 176.863 177.300 0.064 0.000 1.244 10 P CA -0.058 63.103 63.100 0.102 0.000 0.784 10 P CB 1.948 33.730 31.700 0.136 0.000 0.913 11 R N 1.261 121.794 120.500 0.055 0.000 2.921 11 R HA 0.235 4.575 4.340 -0.000 0.000 0.268 11 R C -0.412 175.888 176.300 -0.000 0.000 1.008 11 R CA -0.800 55.311 56.100 0.018 0.000 0.876 11 R CB 0.519 30.831 30.300 0.019 0.000 1.395 11 R HN 0.462 nan 8.270 nan 0.000 0.443 12 N N 1.124 119.818 118.700 -0.010 0.000 2.780 12 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 12 N C -1.240 174.246 175.510 -0.041 0.000 1.102 12 N CA 1.890 54.930 53.050 -0.017 0.000 0.697 12 N CB -0.273 38.212 38.487 -0.003 0.000 1.028 12 N HN 0.507 nan 8.380 nan 0.000 0.554 13 K N -0.889 119.476 120.400 -0.059 0.000 2.644 13 K HA 0.312 4.632 4.320 -0.000 0.000 0.284 13 K C -0.608 175.946 176.600 -0.077 0.000 1.023 13 K CA -0.765 55.471 56.287 -0.085 0.000 0.809 13 K CB 0.787 33.193 32.500 -0.157 0.000 1.504 13 K HN -0.068 nan 8.250 nan 0.000 0.365 14 R N 0.508 120.957 120.500 -0.086 0.000 2.801 14 R HA 0.107 4.447 4.340 -0.000 0.000 0.273 14 R C 1.119 177.378 176.300 -0.069 0.000 1.080 14 R CA 0.052 56.114 56.100 -0.064 0.000 1.197 14 R CB 0.318 30.583 30.300 -0.058 0.000 1.109 14 R HN 0.439 nan 8.270 nan 0.000 0.535 15 V N 1.323 121.211 119.914 -0.042 0.000 2.488 15 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 15 V C 1.854 177.933 176.094 -0.025 0.000 1.046 15 V CA 2.111 64.394 62.300 -0.028 0.000 1.053 15 V CB -0.829 30.989 31.823 -0.009 0.000 0.679 15 V HN 0.822 nan 8.190 nan 0.000 0.458 16 D N 0.929 121.314 120.400 -0.026 0.000 2.149 16 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 16 D C 1.790 178.078 176.300 -0.021 0.000 1.001 16 D CA 1.907 55.898 54.000 -0.015 0.000 0.849 16 D CB -0.628 40.162 40.800 -0.016 0.000 0.939 16 D HN 0.285 nan 8.370 nan 0.000 0.449 17 V N 0.948 120.816 119.914 -0.076 0.000 2.270 17 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 17 V C 2.806 178.829 176.094 -0.118 0.000 1.043 17 V CA 1.719 63.927 62.300 -0.153 0.000 1.014 17 V CB -1.157 30.457 31.823 -0.348 0.000 0.645 17 V HN 0.455 nan 8.190 nan 0.000 0.447 18 A N -0.021 122.731 122.820 -0.113 0.000 1.997 18 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 18 A C 2.141 179.788 177.584 0.106 0.000 1.172 18 A CA 1.943 53.986 52.037 0.011 0.000 0.645 18 A CB -0.603 18.394 19.000 -0.004 0.000 0.813 18 A HN 0.515 nan 8.150 nan 0.000 0.454 19 L N -1.038 120.227 121.223 0.069 0.000 1.908 19 L HA -0.212 4.128 4.340 -0.000 0.000 0.227 19 L C 2.709 179.641 176.870 0.103 0.000 1.087 19 L CA 2.105 56.988 54.840 0.072 0.000 0.797 19 L CB -1.371 40.719 42.059 0.051 0.000 0.893 19 L HN 0.329 nan 8.230 nan 0.000 0.432 20 T N -1.771 112.850 114.554 0.112 0.000 2.918 20 T HA -0.228 4.122 4.350 -0.000 0.000 0.271 20 T C 0.995 175.782 174.700 0.145 0.000 1.104 20 T CA 0.918 63.082 62.100 0.106 0.000 1.114 20 T CB -0.440 68.490 68.868 0.104 0.000 0.855 20 T HN 0.137 nan 8.240 nan 0.000 0.518 21 Y N 1.560 121.868 120.300 0.013 0.000 2.981 21 Y HA 0.348 4.898 4.550 -0.000 0.000 0.378 21 Y C 0.279 176.198 175.900 0.031 0.000 1.047 21 Y CA -0.868 57.244 58.100 0.021 0.000 1.698 21 Y CB -1.085 37.386 38.460 0.018 0.000 1.780 21 Y HN 0.236 nan 8.280 nan 0.000 0.452 22 I N -1.719 118.894 120.570 0.070 0.000 2.827 22 I HA 0.011 4.181 4.170 -0.000 0.000 0.298 22 I C 0.263 176.415 176.117 0.059 0.000 1.235 22 I CA -1.201 60.140 61.300 0.070 0.000 1.021 22 I CB 1.554 39.597 38.000 0.072 0.000 1.259 22 I HN -0.154 nan 8.210 nan 0.000 0.427 23 Y N 3.657 123.943 120.300 -0.023 0.000 2.365 23 Y HA -0.171 4.379 4.550 0.000 0.000 0.287 23 Y C 1.636 177.529 175.900 -0.011 0.000 1.162 23 Y CA 2.159 60.244 58.100 -0.025 0.000 1.260 23 Y CB 0.122 38.569 38.460 -0.021 0.000 0.976 23 Y HN 0.631 nan 8.280 nan 0.000 0.548 24 G N -0.891 107.832 108.800 -0.128 0.000 2.743 24 G HA2 0.146 4.106 3.960 -0.000 0.000 0.206 24 G HA3 0.146 4.106 3.960 -0.000 0.000 0.206 24 G C 0.417 175.248 174.900 -0.113 0.000 1.115 24 G CA -0.179 44.808 45.100 -0.189 0.000 0.782 24 G HN 0.213 nan 8.290 nan 0.000 0.524 25 I N 1.382 121.919 120.570 -0.055 0.000 2.575 25 I HA 0.459 4.629 4.170 -0.000 0.000 0.285 25 I C 1.193 177.294 176.117 -0.027 0.000 1.085 25 I CA -0.078 61.207 61.300 -0.026 0.000 1.403 25 I CB 1.644 39.650 38.000 0.010 0.000 1.409 25 I HN 0.123 nan 8.210 nan 0.000 0.557 26 G N 4.297 113.088 108.800 -0.015 0.000 3.244 26 G HA2 0.184 4.144 3.960 -0.000 0.000 0.197 26 G HA3 0.184 4.144 3.960 -0.000 0.000 0.197 26 G C 0.614 175.521 174.900 0.012 0.000 1.531 26 G CA 0.003 45.097 45.100 -0.009 0.000 0.747 26 G HN 0.423 nan 8.290 nan 0.000 0.763 27 K N -0.094 120.314 120.400 0.012 0.000 2.157 27 K HA 0.287 4.607 4.320 -0.000 0.000 0.207 27 K C 2.322 178.935 176.600 0.022 0.000 1.030 27 K CA 0.835 57.133 56.287 0.019 0.000 0.965 27 K CB -0.404 32.106 32.500 0.017 0.000 0.877 27 K HN 0.271 nan 8.250 nan 0.000 0.460 28 A N 1.599 124.432 122.820 0.023 0.000 2.263 28 A HA -0.026 4.294 4.320 -0.000 0.000 0.205 28 A C 1.483 179.085 177.584 0.031 0.000 1.226 28 A CA 0.733 52.788 52.037 0.030 0.000 0.810 28 A CB -0.295 18.726 19.000 0.035 0.000 0.784 28 A HN 0.308 nan 8.150 nan 0.000 0.486 29 R N -2.249 118.266 120.500 0.024 0.000 2.573 29 R HA 0.279 4.619 4.340 -0.000 0.000 0.224 29 R C 1.914 178.231 176.300 0.027 0.000 0.904 29 R CA 0.641 56.752 56.100 0.018 0.000 0.995 29 R CB 0.017 30.317 30.300 -0.000 0.000 1.430 29 R HN 0.378 nan 8.270 nan 0.000 0.631 30 A N 2.090 124.928 122.820 0.030 0.000 2.010 30 A HA -0.119 4.201 4.320 -0.000 0.000 0.204 30 A C 1.768 179.376 177.584 0.040 0.000 1.364 30 A CA 1.188 53.247 52.037 0.037 0.000 0.622 30 A CB -0.471 18.553 19.000 0.040 0.000 0.983 30 A HN 0.125 nan 8.150 nan 0.000 0.491 31 K N -0.291 120.129 120.400 0.034 0.000 2.209 31 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 31 K C 1.924 178.544 176.600 0.033 0.000 1.048 31 K CA 1.502 57.807 56.287 0.029 0.000 0.940 31 K CB -0.123 32.389 32.500 0.020 0.000 0.729 31 K HN 0.627 nan 8.250 nan 0.000 0.451 32 E N -0.171 120.052 120.200 0.038 0.000 2.160 32 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 32 E C 1.576 178.216 176.600 0.067 0.000 0.991 32 E CA 1.016 57.441 56.400 0.042 0.000 0.810 32 E CB -0.027 29.699 29.700 0.044 0.000 0.742 32 E HN 0.459 nan 8.360 nan 0.000 0.466 33 A N 0.614 123.494 122.820 0.100 0.000 1.930 33 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 33 A C 2.112 179.767 177.584 0.119 0.000 1.176 33 A CA 0.532 52.691 52.037 0.204 0.000 0.632 33 A CB -0.439 18.694 19.000 0.220 0.000 0.819 33 A HN 0.235 nan 8.150 nan 0.000 0.445 34 L N -0.387 120.875 121.223 0.064 0.000 2.013 34 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 34 L C 2.686 179.545 176.870 -0.018 0.000 1.073 34 L CA 1.937 56.791 54.840 0.024 0.000 0.753 34 L CB -0.617 41.452 42.059 0.017 0.000 0.890 34 L HN 0.492 nan 8.230 nan 0.000 0.432 35 E N 1.040 121.229 120.200 -0.019 0.000 2.021 35 E HA -0.238 4.112 4.350 -0.000 0.000 0.200 35 E C 2.009 178.550 176.600 -0.098 0.000 1.015 35 E CA 1.620 57.994 56.400 -0.043 0.000 0.824 35 E CB -0.141 29.544 29.700 -0.026 0.000 0.762 35 E HN 0.120 nan 8.360 nan 0.000 0.454 36 K N -0.485 119.830 120.400 -0.143 0.000 2.442 36 K HA -0.074 4.246 4.320 -0.000 0.000 0.200 36 K C 1.210 177.549 176.600 -0.434 0.000 1.045 36 K CA 1.511 57.606 56.287 -0.320 0.000 0.937 36 K CB -0.243 31.969 32.500 -0.481 0.000 0.757 36 K HN 0.261 nan 8.250 nan 0.000 0.474 37 T N -0.859 113.532 114.554 -0.272 0.000 3.091 37 T HA 0.181 4.531 4.350 -0.000 0.000 0.277 37 T C 0.571 175.212 174.700 -0.099 0.000 0.996 37 T CA 0.183 62.166 62.100 -0.195 0.000 0.897 37 T CB 0.835 69.646 68.868 -0.095 0.000 1.109 37 T HN 0.314 nan 8.240 nan 0.000 0.534 38 G N 2.575 111.322 108.800 -0.089 0.000 2.386 38 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.295 38 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.295 38 G C -0.185 174.694 174.900 -0.035 0.000 0.979 38 G CA 0.119 45.186 45.100 -0.056 0.000 1.193 38 G HN 0.635 nan 8.290 nan 0.000 0.508 39 I N -0.226 120.328 120.570 -0.026 0.000 2.730 39 I HA 0.353 4.523 4.170 -0.000 0.000 0.298 39 I C 0.127 176.238 176.117 -0.010 0.000 1.089 39 I CA -1.226 60.066 61.300 -0.014 0.000 1.041 39 I CB 1.982 39.979 38.000 -0.004 0.000 1.235 39 I HN 0.209 nan 8.210 nan 0.000 0.423 40 N N 5.088 123.782 118.700 -0.009 0.000 2.524 40 N HA 0.300 5.040 4.740 -0.000 0.000 0.283 40 N C -2.092 173.414 175.510 -0.006 0.000 1.142 40 N CA -1.564 51.481 53.050 -0.008 0.000 0.984 40 N CB 2.234 40.716 38.487 -0.009 0.000 1.155 40 N HN 0.244 nan 8.380 nan 0.000 0.467 41 P HA 0.013 nan 4.420 nan 0.000 0.219 41 P C -0.039 177.253 177.300 -0.012 0.000 1.150 41 P CA 0.921 64.017 63.100 -0.006 0.000 0.814 41 P CB 0.092 31.790 31.700 -0.004 0.000 0.787 42 A N 0.117 122.930 122.820 -0.012 0.000 2.711 42 A HA 0.223 4.543 4.320 -0.000 0.000 0.242 42 A C 0.667 178.242 177.584 -0.015 0.000 1.607 42 A CA 0.333 52.361 52.037 -0.015 0.000 1.370 42 A CB -1.667 17.326 19.000 -0.012 0.000 0.934 42 A HN 0.260 nan 8.150 nan 0.000 0.628 43 T N -3.032 111.513 114.554 -0.015 0.000 2.938 43 T HA 0.729 5.079 4.350 -0.000 0.000 0.285 43 T C -0.212 174.477 174.700 -0.018 0.000 1.028 43 T CA -0.944 61.148 62.100 -0.014 0.000 1.005 43 T CB 1.378 70.240 68.868 -0.009 0.000 1.157 43 T HN 0.249 nan 8.240 nan 0.000 0.550 44 R N 0.003 120.493 120.500 -0.015 0.000 2.486 44 R HA 0.640 4.980 4.340 -0.000 0.000 0.286 44 R C 0.898 177.190 176.300 -0.013 0.000 0.999 44 R CA -0.592 55.497 56.100 -0.017 0.000 0.993 44 R CB 0.776 31.068 30.300 -0.014 0.000 1.084 44 R HN 0.574 nan 8.270 nan 0.000 0.487 45 V N 4.100 124.005 119.914 -0.016 0.000 2.256 45 V HA -0.180 3.940 4.120 -0.000 0.000 0.240 45 V C 2.139 178.231 176.094 -0.003 0.000 1.036 45 V CA 1.635 63.929 62.300 -0.009 0.000 1.008 45 V CB -0.582 31.235 31.823 -0.011 0.000 0.648 45 V HN 0.813 nan 8.190 nan 0.000 0.453 46 K N 1.093 121.490 120.400 -0.004 0.000 2.074 46 K HA -0.318 4.002 4.320 -0.000 0.000 0.209 46 K C 1.806 178.405 176.600 -0.001 0.000 1.048 46 K CA 2.389 58.675 56.287 -0.001 0.000 0.926 46 K CB -1.363 31.136 32.500 -0.002 0.000 0.713 46 K HN 0.540 nan 8.250 nan 0.000 0.444 47 D N 1.512 121.910 120.400 -0.003 0.000 2.158 47 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 47 D C 0.458 176.758 176.300 -0.001 0.000 0.995 47 D CA 0.541 54.539 54.000 -0.003 0.000 0.846 47 D CB -0.057 40.739 40.800 -0.005 0.000 0.941 47 D HN 0.273 nan 8.370 nan 0.000 0.456 48 L N 2.622 123.845 121.223 -0.000 0.000 2.699 48 L HA 0.012 4.352 4.340 -0.000 0.000 0.283 48 L C 0.777 177.650 176.870 0.004 0.000 1.166 48 L CA -0.297 54.544 54.840 0.002 0.000 1.043 48 L CB -0.177 41.885 42.059 0.005 0.000 1.369 48 L HN -0.098 nan 8.230 nan 0.000 0.462 49 T N 0.218 114.774 114.554 0.003 0.000 2.663 49 T HA -0.098 4.252 4.350 -0.000 0.000 0.325 49 T C 1.308 176.011 174.700 0.005 0.000 1.059 49 T CA -0.418 61.683 62.100 0.003 0.000 1.039 49 T CB 0.814 69.683 68.868 0.002 0.000 0.996 49 T HN 0.590 nan 8.240 nan 0.000 0.539 50 E N 0.840 121.043 120.200 0.005 0.000 2.147 50 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 50 E C 2.162 178.766 176.600 0.007 0.000 1.005 50 E CA 1.752 58.156 56.400 0.006 0.000 0.810 50 E CB -0.816 28.887 29.700 0.005 0.000 0.736 50 E HN 0.680 nan 8.360 nan 0.000 0.460 51 A N 0.593 123.416 122.820 0.005 0.000 1.869 51 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 51 A C 2.129 179.718 177.584 0.008 0.000 1.203 51 A CA 2.337 54.377 52.037 0.005 0.000 0.638 51 A CB -0.953 18.049 19.000 0.003 0.000 0.831 51 A HN 0.385 nan 8.150 nan 0.000 0.450 52 E N -0.478 119.727 120.200 0.008 0.000 2.106 52 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 52 E C 1.860 178.471 176.600 0.018 0.000 0.984 52 E CA 1.093 57.499 56.400 0.011 0.000 0.806 52 E CB -0.400 29.305 29.700 0.008 0.000 0.750 52 E HN 0.370 nan 8.360 nan 0.000 0.458 53 V N 0.506 120.429 119.914 0.015 0.000 2.469 53 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 53 V C 2.158 178.263 176.094 0.019 0.000 1.064 53 V CA 1.254 63.564 62.300 0.016 0.000 1.066 53 V CB -0.525 31.305 31.823 0.012 0.000 0.667 53 V HN 0.153 nan 8.190 nan 0.000 0.461 54 V N 0.091 120.015 119.914 0.018 0.000 2.255 54 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 54 V C 2.700 178.814 176.094 0.033 0.000 1.051 54 V CA 1.977 64.289 62.300 0.020 0.000 1.018 54 V CB -0.836 30.996 31.823 0.015 0.000 0.641 54 V HN 0.461 nan 8.190 nan 0.000 0.445 55 R N 0.259 120.783 120.500 0.040 0.000 2.133 55 R HA -0.196 4.144 4.340 -0.000 0.000 0.247 55 R C 2.175 178.544 176.300 0.114 0.000 1.151 55 R CA 1.877 58.019 56.100 0.069 0.000 0.971 55 R CB -0.922 29.409 30.300 0.051 0.000 0.866 55 R HN 0.561 nan 8.270 nan 0.000 0.447 56 L N -0.781 120.488 121.223 0.076 0.000 2.095 56 L HA 0.081 4.421 4.340 -0.000 0.000 0.204 56 L C 2.678 179.554 176.870 0.010 0.000 1.080 56 L CA 0.833 55.705 54.840 0.054 0.000 0.759 56 L CB -0.609 41.471 42.059 0.034 0.000 0.914 56 L HN 0.001 nan 8.230 nan 0.000 0.439 57 R N 0.443 120.951 120.500 0.013 0.000 2.200 57 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 57 R C 1.753 178.049 176.300 -0.006 0.000 1.127 57 R CA 1.551 57.651 56.100 -0.000 0.000 0.989 57 R CB 0.119 30.422 30.300 0.006 0.000 0.869 57 R HN 0.567 nan 8.270 nan 0.000 0.459 58 E N -1.850 118.357 120.200 0.012 0.000 2.307 58 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 58 E C 1.391 177.996 176.600 0.009 0.000 0.967 58 E CA 0.221 56.629 56.400 0.013 0.000 1.042 58 E CB -0.477 29.244 29.700 0.035 0.000 1.126 58 E HN 0.172 nan 8.360 nan 0.000 0.484 59 Y N 2.772 123.048 120.300 -0.040 0.000 2.049 59 Y HA -0.254 4.296 4.550 0.000 0.000 0.277 59 Y C 2.149 178.009 175.900 -0.067 0.000 1.143 59 Y CA 1.525 59.592 58.100 -0.054 0.000 1.115 59 Y CB -0.704 37.728 38.460 -0.046 0.000 0.975 59 Y HN -0.187 nan 8.280 nan 0.000 0.487 60 V N 1.335 120.960 119.914 -0.482 0.000 2.255 60 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 60 V C 2.261 178.150 176.094 -0.342 0.000 1.051 60 V CA 2.404 64.391 62.300 -0.521 0.000 1.018 60 V CB -0.811 30.905 31.823 -0.178 0.000 0.641 60 V HN 0.459 nan 8.190 nan 0.000 0.445 61 E N 0.093 120.179 120.200 -0.191 0.000 2.331 61 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 61 E C 1.322 177.827 176.600 -0.158 0.000 1.008 61 E CA 0.565 56.886 56.400 -0.132 0.000 0.843 61 E CB -0.423 29.235 29.700 -0.071 0.000 0.761 61 E HN 0.661 nan 8.360 nan 0.000 0.507 62 N N 1.486 120.051 118.700 -0.225 0.000 3.210 62 N HA -0.031 4.709 4.740 -0.000 0.000 0.314 62 N C -0.573 174.740 175.510 -0.329 0.000 1.291 62 N CA -0.166 52.748 53.050 -0.227 0.000 1.202 62 N CB 0.269 38.636 38.487 -0.199 0.000 1.475 62 N HN -0.081 nan 8.380 nan 0.000 0.554 63 T N -0.382 114.012 114.554 -0.266 0.000 2.944 63 T HA 0.242 4.592 4.350 -0.000 0.000 0.284 63 T C 0.408 175.013 174.700 -0.158 0.000 1.010 63 T CA -0.661 61.267 62.100 -0.287 0.000 1.025 63 T CB 0.741 69.511 68.868 -0.164 0.000 1.079 63 T HN 0.212 nan 8.240 nan 0.000 0.516 64 W N 1.208 122.484 121.300 -0.040 0.000 1.678 64 W HA 0.362 5.022 4.660 -0.000 0.000 0.534 64 W C 0.661 177.168 176.519 -0.020 0.000 2.110 64 W CA -0.476 56.853 57.345 -0.025 0.000 2.377 64 W CB -0.224 29.224 29.460 -0.020 0.000 2.106 64 W HN 0.454 nan 8.180 nan 0.000 0.814 65 K N 1.333 121.901 120.400 0.281 0.000 2.237 65 K HA 0.329 4.649 4.320 -0.000 0.000 0.283 65 K C -1.012 175.661 176.600 0.121 0.000 1.080 65 K CA 0.545 56.914 56.287 0.136 0.000 0.965 65 K CB -0.831 31.714 32.500 0.076 0.000 1.098 65 K HN 0.245 nan 8.250 nan 0.000 0.434 66 L N 2.378 123.661 121.223 0.100 0.000 2.540 66 L HA 0.261 4.601 4.340 -0.000 0.000 0.256 66 L C 0.715 177.633 176.870 0.080 0.000 1.001 66 L CA -0.895 53.994 54.840 0.081 0.000 0.843 66 L CB 1.678 43.784 42.059 0.079 0.000 1.436 66 L HN 0.601 nan 8.230 nan 0.000 0.410 67 E N 1.245 121.504 120.200 0.099 0.000 3.848 67 E HA -0.347 4.003 4.350 -0.000 0.000 0.326 67 E C 1.250 177.949 176.600 0.166 0.000 1.382 67 E CA 2.632 59.148 56.400 0.194 0.000 1.859 67 E CB -1.038 28.755 29.700 0.155 0.000 1.665 67 E HN 1.039 nan 8.360 nan 0.000 0.299 68 G N 0.451 109.313 108.800 0.103 0.000 2.511 68 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 68 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 68 G C 1.467 176.394 174.900 0.045 0.000 1.133 68 G CA 1.065 46.202 45.100 0.062 0.000 0.792 68 G HN 0.511 nan 8.290 nan 0.000 0.539 69 E N -0.410 119.820 120.200 0.050 0.000 2.290 69 E HA 0.194 4.544 4.350 -0.000 0.000 0.197 69 E C 2.006 178.634 176.600 0.046 0.000 0.948 69 E CA -0.353 56.072 56.400 0.042 0.000 0.895 69 E CB -0.012 29.713 29.700 0.043 0.000 0.865 69 E HN 0.300 nan 8.360 nan 0.000 0.486 70 L N 1.481 122.741 121.223 0.061 0.000 2.642 70 L HA -0.002 4.338 4.340 -0.000 0.000 0.236 70 L C 1.460 178.359 176.870 0.048 0.000 1.169 70 L CA 0.415 55.289 54.840 0.057 0.000 0.851 70 L CB -0.086 42.017 42.059 0.073 0.000 0.968 70 L HN 0.083 nan 8.230 nan 0.000 0.453 71 R N -0.376 120.149 120.500 0.042 0.000 2.343 71 R HA 0.023 4.363 4.340 -0.000 0.000 0.202 71 R C 1.117 177.425 176.300 0.013 0.000 1.023 71 R CA 0.570 56.684 56.100 0.024 0.000 1.084 71 R CB -0.137 30.170 30.300 0.012 0.000 0.956 71 R HN 0.264 nan 8.270 nan 0.000 0.478 72 A N 0.540 123.370 122.820 0.016 0.000 2.589 72 A HA 0.110 4.430 4.320 -0.000 0.000 0.283 72 A C 0.879 178.466 177.584 0.004 0.000 1.187 72 A CA -0.271 51.771 52.037 0.008 0.000 0.957 72 A CB 0.441 19.447 19.000 0.011 0.000 1.175 72 A HN 0.281 nan 8.150 nan 0.000 0.532 73 E N -0.788 119.416 120.200 0.006 0.000 2.671 73 E HA 0.080 4.430 4.350 -0.000 0.000 0.204 73 E C 0.504 177.103 176.600 -0.002 0.000 0.940 73 E CA 0.423 56.822 56.400 -0.002 0.000 1.328 73 E CB 0.514 30.214 29.700 -0.001 0.000 1.214 73 E HN 0.115 nan 8.360 nan 0.000 0.624 74 V N 1.048 120.966 119.914 0.007 0.000 2.370 74 V HA -0.284 3.836 4.120 -0.000 0.000 0.252 74 V C 2.248 178.337 176.094 -0.008 0.000 1.068 74 V CA 2.485 64.792 62.300 0.011 0.000 1.061 74 V CB -0.523 31.308 31.823 0.013 0.000 0.656 74 V HN 0.407 nan 8.190 nan 0.000 0.455 75 A N -1.125 121.683 122.820 -0.019 0.000 2.085 75 A HA 0.448 4.768 4.320 -0.000 0.000 0.208 75 A C 2.265 179.820 177.584 -0.049 0.000 1.191 75 A CA 0.968 52.983 52.037 -0.036 0.000 0.799 75 A CB -0.348 18.633 19.000 -0.032 0.000 0.877 75 A HN 0.482 nan 8.150 nan 0.000 0.473 76 A N 0.846 123.644 122.820 -0.036 0.000 1.978 76 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 76 A C 1.753 179.306 177.584 -0.051 0.000 1.170 76 A CA 1.603 53.616 52.037 -0.039 0.000 0.636 76 A CB -0.681 18.304 19.000 -0.025 0.000 0.810 76 A HN 0.507 nan 8.150 nan 0.000 0.448 77 N N -0.364 118.309 118.700 -0.045 0.000 2.430 77 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 77 N C 1.117 176.577 175.510 -0.083 0.000 1.032 77 N CA 1.544 54.565 53.050 -0.049 0.000 0.893 77 N CB -0.141 38.327 38.487 -0.032 0.000 0.957 77 N HN 0.663 nan 8.380 nan 0.000 0.442 78 I N -0.931 119.565 120.570 -0.123 0.000 4.439 78 I HA 0.024 4.194 4.170 -0.000 0.000 0.331 78 I C 1.822 177.782 176.117 -0.262 0.000 1.345 78 I CA -0.151 61.002 61.300 -0.245 0.000 1.193 78 I CB 0.263 38.107 38.000 -0.260 0.000 1.221 78 I HN -0.150 nan 8.210 nan 0.000 0.429 79 K N 2.839 123.155 120.400 -0.140 0.000 2.113 79 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 79 K C 1.989 178.541 176.600 -0.080 0.000 1.047 79 K CA 1.553 57.783 56.287 -0.096 0.000 0.928 79 K CB 0.058 32.525 32.500 -0.056 0.000 0.716 79 K HN 0.278 nan 8.250 nan 0.000 0.446 80 R N 1.371 121.826 120.500 -0.075 0.000 2.335 80 R HA 0.011 4.351 4.340 -0.000 0.000 0.223 80 R C 0.673 176.985 176.300 0.020 0.000 0.940 80 R CA 0.289 56.376 56.100 -0.023 0.000 1.086 80 R CB -0.385 29.908 30.300 -0.011 0.000 1.073 80 R HN 0.355 nan 8.270 nan 0.000 0.504 81 L N -4.265 116.909 121.223 -0.082 0.000 3.293 81 L HA 0.468 4.808 4.340 -0.000 0.000 0.345 81 L C 0.377 176.766 176.870 -0.801 0.000 1.311 81 L CA -0.401 54.602 54.840 0.272 0.000 0.846 81 L CB 0.945 43.235 42.059 0.385 0.000 1.293 81 L HN -0.156 nan 8.230 nan 0.000 0.601 82 M N -0.484 119.105 119.600 -0.018 0.000 2.818 82 M HA 0.271 4.751 4.480 -0.000 0.000 0.207 82 M C 0.722 177.158 176.300 0.227 0.000 1.874 82 M CA 1.020 56.501 55.300 0.300 0.000 1.238 82 M CB 0.231 32.785 32.600 -0.077 0.000 1.287 82 M HN 0.352 nan 8.290 nan 0.000 0.592 83 D N 1.684 122.139 120.400 0.092 0.000 1.971 83 D HA 0.027 4.667 4.640 -0.000 0.000 0.253 83 D C 0.992 177.331 176.300 0.066 0.000 1.019 83 D CA 1.061 55.096 54.000 0.058 0.000 0.947 83 D CB -1.100 39.717 40.800 0.028 0.000 1.256 83 D HN 0.573 nan 8.370 nan 0.000 0.493 84 I N -1.263 119.339 120.570 0.053 0.000 3.281 84 I HA -0.272 3.898 4.170 -0.000 0.000 0.332 84 I C 1.227 177.373 176.117 0.048 0.000 1.050 84 I CA 0.805 62.136 61.300 0.051 0.000 1.667 84 I CB 0.036 38.076 38.000 0.065 0.000 1.140 84 I HN 0.185 nan 8.210 nan 0.000 0.471 85 G N 3.906 112.725 108.800 0.032 0.000 2.843 85 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.205 85 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.205 85 G C 0.786 175.692 174.900 0.010 0.000 1.160 85 G CA 0.353 45.466 45.100 0.021 0.000 0.819 85 G HN 1.039 nan 8.290 nan 0.000 0.516 86 C N 0.611 119.914 119.300 0.005 0.000 2.378 86 C HA -0.054 4.406 4.460 -0.000 0.000 0.395 86 C C 2.009 176.910 174.990 -0.149 0.000 1.476 86 C CA -0.225 58.731 59.018 -0.103 0.000 1.541 86 C CB -0.813 26.818 27.740 -0.181 0.000 2.524 86 C HN 0.630 nan 8.230 nan 0.000 0.595 87 Y N 5.016 125.178 120.300 -0.231 0.000 2.114 87 Y HA -0.161 4.389 4.550 0.000 0.000 0.282 87 Y C 2.346 178.131 175.900 -0.191 0.000 1.165 87 Y CA 2.392 60.391 58.100 -0.167 0.000 1.148 87 Y CB -0.384 37.994 38.460 -0.137 0.000 0.972 87 Y HN 0.792 nan 8.280 nan 0.000 0.504 88 R N 0.141 120.203 120.500 -0.731 0.000 2.189 88 R HA -0.057 4.283 4.340 -0.000 0.000 0.223 88 R C 2.614 178.763 176.300 -0.251 0.000 1.092 88 R CA 0.778 56.488 56.100 -0.650 0.000 0.989 88 R CB -0.799 29.215 30.300 -0.477 0.000 0.876 88 R HN 0.579 nan 8.270 nan 0.000 0.457 89 G N 1.697 110.385 108.800 -0.187 0.000 2.469 89 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 89 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 89 G C 1.393 176.273 174.900 -0.034 0.000 1.150 89 G CA 0.660 45.791 45.100 0.051 0.000 0.763 89 G HN 0.156 nan 8.290 nan 0.000 0.561 90 L N 0.203 121.312 121.223 -0.190 0.000 2.010 90 L HA -0.167 4.173 4.340 -0.000 0.000 0.219 90 L C 2.737 179.370 176.870 -0.394 0.000 1.077 90 L CA 1.473 56.205 54.840 -0.180 0.000 0.773 90 L CB -0.335 41.757 42.059 0.055 0.000 0.892 90 L HN 0.166 nan 8.230 nan 0.000 0.436 91 R N -0.763 119.302 120.500 -0.726 0.000 2.328 91 R HA -0.020 4.320 4.340 -0.000 0.000 0.206 91 R C 1.257 177.522 176.300 -0.058 0.000 0.990 91 R CA 0.445 56.239 56.100 -0.510 0.000 1.085 91 R CB -0.583 29.349 30.300 -0.612 0.000 0.998 91 R HN 0.536 nan 8.270 nan 0.000 0.484 92 H N 0.005 118.986 119.070 -0.147 0.000 2.367 92 H HA 0.250 4.806 4.556 -0.000 0.000 0.304 92 H C 1.880 177.168 175.328 -0.065 0.000 1.023 92 H CA 0.137 56.137 56.048 -0.079 0.000 1.342 92 H CB 0.092 29.828 29.762 -0.044 0.000 1.486 92 H HN -0.099 nan 8.280 nan 0.000 0.596 93 R N 0.995 121.540 120.500 0.075 0.000 2.139 93 R HA -0.035 4.305 4.340 -0.000 0.000 0.243 93 R C 1.373 177.671 176.300 -0.003 0.000 1.145 93 R CA 0.838 56.953 56.100 0.025 0.000 0.976 93 R CB 0.036 30.339 30.300 0.005 0.000 0.866 93 R HN 0.199 nan 8.270 nan 0.000 0.449 94 R N -0.796 119.684 120.500 -0.032 0.000 2.397 94 R HA 0.123 4.463 4.340 -0.000 0.000 0.241 94 R C 0.758 177.034 176.300 -0.039 0.000 0.914 94 R CA 0.534 56.606 56.100 -0.045 0.000 1.071 94 R CB 0.253 30.506 30.300 -0.079 0.000 1.116 94 R HN 0.382 nan 8.270 nan 0.000 0.524 95 G N 2.192 110.982 108.800 -0.018 0.000 2.283 95 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.280 95 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.280 95 G C 0.131 175.014 174.900 -0.027 0.000 1.029 95 G CA 0.543 45.637 45.100 -0.010 0.000 0.840 95 G HN 0.198 nan 8.290 nan 0.000 0.505 96 L N 0.081 121.266 121.223 -0.064 0.000 2.400 96 L HA 0.540 4.880 4.340 -0.000 0.000 0.264 96 L C -1.486 175.345 176.870 -0.066 0.000 1.061 96 L CA -2.747 52.047 54.840 -0.075 0.000 0.799 96 L CB 0.776 42.764 42.059 -0.119 0.000 1.240 96 L HN -0.119 nan 8.230 nan 0.000 0.461 97 P HA -0.059 nan 4.420 nan 0.000 0.261 97 P C -0.443 176.860 177.300 0.005 0.000 1.173 97 P CA 0.203 63.304 63.100 0.001 0.000 0.760 97 P CB 0.491 32.203 31.700 0.019 0.000 0.783 98 V N 4.223 124.169 119.914 0.054 0.000 2.435 98 V HA 0.411 4.531 4.120 -0.000 0.000 0.263 98 V C 0.698 176.874 176.094 0.138 0.000 1.087 98 V CA -0.002 62.364 62.300 0.110 0.000 1.253 98 V CB -0.872 31.051 31.823 0.167 0.000 1.462 98 V HN 0.566 nan 8.190 nan 0.000 0.547 99 R N 1.670 122.249 120.500 0.131 0.000 3.118 99 R HA 0.404 4.744 4.340 -0.000 0.000 0.215 99 R C 0.458 176.802 176.300 0.073 0.000 1.651 99 R CA -0.038 56.117 56.100 0.092 0.000 1.020 99 R CB 1.063 31.401 30.300 0.065 0.000 1.526 99 R HN 0.806 nan 8.270 nan 0.000 0.485 100 G N 2.793 111.636 108.800 0.071 0.000 2.381 100 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.206 100 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.206 100 G C -0.324 174.602 174.900 0.043 0.000 0.274 100 G CA 0.703 45.827 45.100 0.041 0.000 1.035 100 G HN 0.471 nan 8.290 nan 0.000 0.449 101 Q N -0.542 119.290 119.800 0.053 0.000 2.975 101 Q HA 0.488 4.828 4.340 -0.000 0.000 0.324 101 Q C 0.303 176.335 176.000 0.053 0.000 0.830 101 Q CA -0.573 55.257 55.803 0.045 0.000 0.818 101 Q CB 0.655 29.421 28.738 0.045 0.000 1.440 101 Q HN 0.834 nan 8.270 nan 0.000 0.475 102 R N -1.112 119.412 120.500 0.041 0.000 2.527 102 R HA 0.747 5.087 4.340 -0.000 0.000 0.243 102 R C 0.378 176.707 176.300 0.047 0.000 1.206 102 R CA 0.159 56.284 56.100 0.041 0.000 1.134 102 R CB 0.294 30.610 30.300 0.027 0.000 1.347 102 R HN 0.832 nan 8.270 nan 0.000 0.580 103 T N -4.186 110.393 114.554 0.042 0.000 3.010 103 T HA 0.081 4.431 4.350 -0.000 0.000 0.252 103 T C 1.814 176.527 174.700 0.022 0.000 0.963 103 T CA -0.347 61.773 62.100 0.035 0.000 0.952 103 T CB -0.043 68.852 68.868 0.044 0.000 1.182 103 T HN 0.548 nan 8.240 nan 0.000 0.495 104 R N 2.389 122.902 120.500 0.021 0.000 2.083 104 R HA -0.029 4.311 4.340 -0.000 0.000 0.237 104 R C 0.743 177.050 176.300 0.012 0.000 1.137 104 R CA 2.072 58.181 56.100 0.015 0.000 0.951 104 R CB -0.282 30.027 30.300 0.014 0.000 0.851 104 R HN 0.668 nan 8.270 nan 0.000 0.434 105 T N -4.568 109.994 114.554 0.014 0.000 2.681 105 T HA 0.257 4.607 4.350 -0.000 0.000 0.296 105 T C -0.491 174.218 174.700 0.014 0.000 1.157 105 T CA -0.414 61.693 62.100 0.012 0.000 1.025 105 T CB 1.132 70.005 68.868 0.010 0.000 1.441 105 T HN 0.283 nan 8.240 nan 0.000 0.504 106 N N -0.234 118.473 118.700 0.012 0.000 2.721 106 N HA -0.073 4.667 4.740 -0.000 0.000 0.249 106 N C 0.134 175.654 175.510 0.017 0.000 1.072 106 N CA 1.203 54.261 53.050 0.014 0.000 0.710 106 N CB -1.371 37.124 38.487 0.014 0.000 0.993 106 N HN 1.271 nan 8.380 nan 0.000 0.547 107 A N -1.441 121.388 122.820 0.015 0.000 2.378 107 A HA 0.164 4.484 4.320 -0.000 0.000 0.213 107 A C 1.145 178.735 177.584 0.010 0.000 1.712 107 A CA -0.439 51.607 52.037 0.015 0.000 1.308 107 A CB 0.411 19.423 19.000 0.021 0.000 1.006 107 A HN 0.089 nan 8.150 nan 0.000 0.466 108 R N 0.584 121.089 120.500 0.008 0.000 2.377 108 R HA -0.081 4.259 4.340 -0.000 0.000 0.207 108 R C 1.906 178.208 176.300 0.003 0.000 1.075 108 R CA 1.292 57.395 56.100 0.005 0.000 1.035 108 R CB -1.304 28.998 30.300 0.005 0.000 0.857 108 R HN 0.700 nan 8.270 nan 0.000 0.475 109 T N 0.165 114.722 114.554 0.005 0.000 2.643 109 T HA -0.178 4.172 4.350 -0.000 0.000 0.264 109 T C 1.727 176.427 174.700 0.000 0.000 1.045 109 T CA 1.478 63.580 62.100 0.004 0.000 1.155 109 T CB 0.248 69.120 68.868 0.007 0.000 0.863 109 T HN 0.210 nan 8.240 nan 0.000 0.420 110 R N 1.021 121.520 120.500 -0.002 0.000 2.041 110 R HA 0.354 4.694 4.340 -0.000 0.000 0.221 110 R C 1.203 177.498 176.300 -0.009 0.000 1.196 110 R CA 0.472 56.568 56.100 -0.007 0.000 0.969 110 R CB -0.405 29.888 30.300 -0.012 0.000 0.858 110 R HN 0.303 nan 8.270 nan 0.000 0.444 111 K N 1.604 121.998 120.400 -0.010 0.000 2.402 111 K HA 0.078 4.398 4.320 -0.000 0.000 0.279 111 K C -0.602 175.995 176.600 -0.005 0.000 1.082 111 K CA 0.908 57.189 56.287 -0.010 0.000 1.080 111 K CB -0.412 32.083 32.500 -0.009 0.000 0.899 111 K HN 0.489 nan 8.250 nan 0.000 0.469 112 G N 5.034 113.831 108.800 -0.005 0.000 3.276 112 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.679 112 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.679 112 G C -2.363 172.535 174.900 -0.003 0.000 0.911 112 G CA -0.682 44.416 45.100 -0.003 0.000 0.797 112 G HN 0.499 nan 8.290 nan 0.000 0.503 113 P HA 0.092 nan 4.420 nan 0.000 0.203 113 P C 1.521 178.820 177.300 -0.001 0.000 1.202 113 P CA 1.665 64.763 63.100 -0.003 0.000 0.917 113 P CB 0.221 31.919 31.700 -0.004 0.000 0.750 114 R N -2.922 117.577 120.500 -0.001 0.000 2.359 114 R HA 0.121 4.461 4.340 -0.000 0.000 0.242 114 R C -0.411 175.889 176.300 -0.000 0.000 0.809 114 R CA -0.036 56.064 56.100 -0.000 0.000 1.067 114 R CB 0.461 30.761 30.300 -0.000 0.000 1.693 114 R HN 0.015 nan 8.270 nan 0.000 0.451 115 K N 2.006 122.406 120.400 -0.001 0.000 2.472 115 K HA 0.044 4.364 4.320 -0.000 0.000 0.280 115 K C -0.462 176.137 176.600 -0.000 0.000 1.028 115 K CA 0.601 56.888 56.287 -0.001 0.000 1.045 115 K CB 0.616 33.115 32.500 -0.002 0.000 0.902 115 K HN -0.044 nan 8.250 nan 0.000 0.478 116 T N 3.002 117.556 114.554 -0.000 0.000 2.738 116 T HA 0.010 4.360 4.350 -0.000 0.000 0.277 116 T C 0.451 175.151 174.700 0.000 0.000 0.981 116 T CA -0.329 61.771 62.100 0.000 0.000 1.211 116 T CB -0.155 68.713 68.868 0.000 0.000 0.932 116 T HN 0.192 nan 8.240 nan 0.000 0.522 117 V N 2.904 122.818 119.914 0.001 0.000 2.775 117 V HA 0.397 4.517 4.120 -0.000 0.000 0.299 117 V C 0.951 177.045 176.094 0.001 0.000 1.062 117 V CA -1.159 61.142 62.300 0.001 0.000 1.063 117 V CB 0.871 32.695 31.823 0.001 0.000 0.994 117 V HN 1.008 nan 8.190 nan 0.000 0.483 118 A N 3.689 126.509 122.820 0.001 0.000 2.500 118 A HA 0.450 4.770 4.320 -0.000 0.000 0.285 118 A C 1.011 178.596 177.584 0.001 0.000 1.183 118 A CA 0.335 52.372 52.037 0.001 0.000 0.851 118 A CB -0.889 18.112 19.000 0.001 0.000 1.091 118 A HN 1.190 nan 8.150 nan 0.000 0.521 119 G N 2.213 111.014 108.800 0.001 0.000 2.353 119 G HA2 0.314 4.274 3.960 -0.000 0.000 0.239 119 G HA3 0.314 4.274 3.960 -0.000 0.000 0.239 119 G C 0.310 175.211 174.900 0.002 0.000 1.295 119 G CA -0.245 44.856 45.100 0.002 0.000 0.884 119 G HN 0.851 nan 8.290 nan 0.000 0.537 120 K N 0.655 121.056 120.400 0.002 0.000 2.518 120 K HA 0.036 4.356 4.320 -0.000 0.000 0.276 120 K C 1.293 177.894 176.600 0.002 0.000 0.974 120 K CA 0.539 56.827 56.287 0.002 0.000 0.986 120 K CB 0.689 33.191 32.500 0.002 0.000 0.901 120 K HN 0.591 nan 8.250 nan 0.000 0.497 121 K N 1.865 122.265 120.400 0.002 0.000 2.309 121 K HA 0.091 4.411 4.320 -0.000 0.000 0.210 121 K C -0.184 176.416 176.600 0.001 0.000 1.114 121 K CA 0.222 56.509 56.287 0.001 0.000 0.912 121 K CB 0.298 32.798 32.500 0.001 0.000 1.198 121 K HN 0.366 nan 8.250 nan 0.000 0.471 122 K N 1.093 121.494 120.400 0.001 0.000 2.499 122 K HA 0.412 4.732 4.320 -0.000 0.000 0.215 122 K C -1.966 174.635 176.600 0.001 0.000 1.041 122 K CA -0.252 56.036 56.287 0.001 0.000 1.031 122 K CB 1.341 33.841 32.500 0.001 0.000 1.479 122 K HN 0.263 nan 8.250 nan 0.000 0.518 123 A N 3.944 126.765 122.820 0.002 0.000 1.715 123 A HA 0.194 4.514 4.320 -0.000 0.000 0.273 123 A C -2.668 174.917 177.584 0.002 0.000 1.136 123 A CA -0.979 51.059 52.037 0.002 0.000 0.907 123 A CB -0.169 18.832 19.000 0.002 0.000 1.152 123 A HN 0.559 nan 8.150 nan 0.000 0.375 124 P HA -0.130 nan 4.420 nan 0.000 0.249 124 P C 0.577 177.878 177.300 0.002 0.000 1.084 124 P CA 1.080 64.181 63.100 0.002 0.000 0.773 124 P CB 0.173 31.874 31.700 0.002 0.000 0.666 125 R N 1.691 122.192 120.500 0.002 0.000 2.586 125 R HA 0.393 4.733 4.340 -0.000 0.000 0.306 125 R C 0.409 176.710 176.300 0.003 0.000 1.079 125 R CA -0.121 55.981 56.100 0.002 0.000 1.083 125 R CB 0.343 30.644 30.300 0.002 0.000 1.306 125 R HN 0.271 nan 8.270 nan 0.000 0.567 126 K N 0.000 120.401 120.400 0.002 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.288 56.287 0.002 0.000 0.838 126 K CB 0.000 32.501 32.500 0.002 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543