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 3i8h_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 0.000 177.611 177.584 0.044 0.000 1.274 2 A CA 0.000 52.060 52.037 0.039 0.000 0.836 2 A CB 0.000 19.019 19.000 0.032 0.000 0.831 3 R N 0.969 121.491 120.500 0.038 0.000 2.808 3 R HA 0.125 4.465 4.340 -0.000 0.000 0.248 3 R C 0.214 176.542 176.300 0.046 0.000 1.539 3 R CA 0.083 56.207 56.100 0.039 0.000 1.071 3 R CB -0.905 29.413 30.300 0.030 0.000 1.172 3 R HN 0.508 nan 8.270 nan 0.000 0.579 4 I N 1.351 121.955 120.570 0.057 0.000 6.378 4 I HA 0.057 4.227 4.170 -0.000 0.000 0.156 4 I C 1.166 177.325 176.117 0.070 0.000 1.051 4 I CA -0.200 61.141 61.300 0.067 0.000 1.450 4 I CB -1.293 36.756 38.000 0.082 0.000 1.398 4 I HN 0.343 nan 8.210 nan 0.000 0.602 5 A N 0.700 123.572 122.820 0.087 0.000 2.616 5 A HA 0.258 4.578 4.320 -0.000 0.000 0.234 5 A C 1.529 179.154 177.584 0.070 0.000 1.024 5 A CA 0.885 52.976 52.037 0.090 0.000 0.758 5 A CB -1.096 17.971 19.000 0.112 0.000 0.939 5 A HN 1.054 nan 8.150 nan 0.000 0.510 6 G N 1.276 110.111 108.800 0.060 0.000 3.609 6 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.370 6 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.370 6 G C 1.105 176.026 174.900 0.035 0.000 1.603 6 G CA 1.954 47.079 45.100 0.042 0.000 1.576 6 G HN 1.673 nan 8.290 nan 0.000 0.800 7 V N 0.525 120.460 119.914 0.035 0.000 3.245 7 V HA 0.222 4.342 4.120 -0.000 0.000 0.246 7 V C 0.702 176.818 176.094 0.036 0.000 1.487 7 V CA 0.764 63.081 62.300 0.029 0.000 1.154 7 V CB 0.465 32.299 31.823 0.017 0.000 0.971 7 V HN 0.590 nan 8.190 nan 0.000 0.443 8 E N 1.831 122.059 120.200 0.045 0.000 2.966 8 E HA -0.036 4.314 4.350 -0.000 0.000 0.254 8 E C -0.772 175.866 176.600 0.063 0.000 0.923 8 E CA 0.666 57.100 56.400 0.057 0.000 0.960 8 E CB 0.241 29.989 29.700 0.079 0.000 0.901 8 E HN 0.467 nan 8.360 nan 0.000 0.525 9 I N 6.076 126.680 120.570 0.056 0.000 2.382 9 I HA 0.272 4.442 4.170 -0.000 0.000 0.285 9 I C -1.776 174.389 176.117 0.079 0.000 1.007 9 I CA -2.053 59.282 61.300 0.059 0.000 1.142 9 I CB 1.075 39.098 38.000 0.039 0.000 1.289 9 I HN 0.355 nan 8.210 nan 0.000 0.453 10 P HA 0.633 nan 4.420 nan 0.000 0.284 10 P C -1.234 176.135 177.300 0.115 0.000 1.292 10 P CA -0.666 62.532 63.100 0.163 0.000 0.800 10 P CB 1.380 33.175 31.700 0.157 0.000 1.188 11 R N -1.673 118.905 120.500 0.130 0.000 2.833 11 R HA 0.216 4.556 4.340 -0.000 0.000 0.259 11 R C -0.812 175.534 176.300 0.075 0.000 1.047 11 R CA -0.883 55.266 56.100 0.083 0.000 0.916 11 R CB -0.660 29.675 30.300 0.059 0.000 1.259 11 R HN 0.206 nan 8.270 nan 0.000 0.482 12 N N 0.658 119.389 118.700 0.051 0.000 2.675 12 N HA -0.240 4.500 4.740 -0.000 0.000 0.252 12 N C -1.144 174.392 175.510 0.043 0.000 1.008 12 N CA 1.736 54.811 53.050 0.040 0.000 0.779 12 N CB -0.659 37.847 38.487 0.033 0.000 0.954 12 N HN 0.629 nan 8.380 nan 0.000 0.541 13 K N -0.271 120.159 120.400 0.050 0.000 3.333 13 K HA 0.252 4.572 4.320 -0.000 0.000 0.173 13 K C -0.607 176.008 176.600 0.025 0.000 1.138 13 K CA -0.719 55.594 56.287 0.045 0.000 0.771 13 K CB 1.206 33.749 32.500 0.072 0.000 0.982 13 K HN 0.296 nan 8.250 nan 0.000 0.572 14 R N 0.284 120.792 120.500 0.014 0.000 1.082 14 R HA -0.201 4.139 4.340 -0.000 0.000 0.424 14 R C 0.456 176.749 176.300 -0.012 0.000 1.359 14 R CA 0.070 56.168 56.100 -0.002 0.000 1.252 14 R CB -0.469 29.824 30.300 -0.011 0.000 3.555 14 R HN 0.192 nan 8.270 nan 0.000 0.502 15 V N 3.695 123.604 119.914 -0.010 0.000 2.216 15 V HA -0.321 3.799 4.120 -0.000 0.000 0.243 15 V C 2.180 178.257 176.094 -0.030 0.000 1.044 15 V CA 2.148 64.442 62.300 -0.010 0.000 0.995 15 V CB -0.658 31.164 31.823 -0.002 0.000 0.633 15 V HN 0.997 nan 8.190 nan 0.000 0.446 16 D N 0.803 121.184 120.400 -0.031 0.000 2.242 16 D HA -0.241 4.399 4.640 -0.000 0.000 0.190 16 D C 1.930 178.178 176.300 -0.087 0.000 1.012 16 D CA 2.105 56.080 54.000 -0.042 0.000 0.875 16 D CB -1.246 39.532 40.800 -0.037 0.000 0.922 16 D HN 0.334 nan 8.370 nan 0.000 0.448 17 V N 1.239 121.082 119.914 -0.119 0.000 2.270 17 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 17 V C 2.865 178.743 176.094 -0.361 0.000 1.043 17 V CA 2.040 64.205 62.300 -0.226 0.000 1.014 17 V CB -1.111 30.596 31.823 -0.194 0.000 0.645 17 V HN 0.454 nan 8.190 nan 0.000 0.447 18 A N 0.135 122.820 122.820 -0.225 0.000 1.927 18 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 18 A C 2.139 179.669 177.584 -0.090 0.000 1.185 18 A CA 1.988 53.942 52.037 -0.138 0.000 0.639 18 A CB -0.646 18.359 19.000 0.008 0.000 0.820 18 A HN 0.419 nan 8.150 nan 0.000 0.451 19 L N -0.216 120.971 121.223 -0.060 0.000 2.079 19 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 19 L C 2.646 179.497 176.870 -0.033 0.000 1.081 19 L CA 2.417 57.255 54.840 -0.003 0.000 0.752 19 L CB -2.269 39.803 42.059 0.022 0.000 0.896 19 L HN 0.410 nan 8.230 nan 0.000 0.433 20 T N -1.116 113.353 114.554 -0.141 0.000 2.778 20 T HA -0.254 4.096 4.350 -0.000 0.000 0.269 20 T C 1.458 176.142 174.700 -0.026 0.000 1.050 20 T CA 1.118 63.129 62.100 -0.149 0.000 1.137 20 T CB -0.485 68.222 68.868 -0.268 0.000 0.860 20 T HN 0.347 nan 8.240 nan 0.000 0.468 21 Y N 0.876 121.183 120.300 0.012 0.000 2.542 21 Y HA 0.251 4.801 4.550 -0.000 0.000 0.349 21 Y C 0.497 176.419 175.900 0.037 0.000 1.215 21 Y CA -0.575 57.538 58.100 0.022 0.000 1.253 21 Y CB -0.648 37.826 38.460 0.023 0.000 1.120 21 Y HN 0.210 nan 8.280 nan 0.000 0.487 22 I N -0.769 119.900 120.570 0.164 0.000 2.545 22 I HA 0.082 4.252 4.170 -0.000 0.000 0.292 22 I C -0.691 175.494 176.117 0.113 0.000 1.040 22 I CA -1.277 60.105 61.300 0.137 0.000 1.068 22 I CB 1.668 39.733 38.000 0.107 0.000 1.251 22 I HN -0.083 nan 8.210 nan 0.000 0.424 23 Y N 5.201 125.516 120.300 0.024 0.000 2.637 23 Y HA 0.381 4.931 4.550 0.000 0.000 0.350 23 Y C 0.993 176.877 175.900 -0.026 0.000 1.069 23 Y CA 0.879 58.980 58.100 0.000 0.000 1.397 23 Y CB 0.109 38.570 38.460 0.002 0.000 1.163 23 Y HN 0.776 nan 8.280 nan 0.000 0.527 24 G N 5.543 114.169 108.800 -0.289 0.000 2.145 24 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.145 24 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.145 24 G C -0.582 174.153 174.900 -0.275 0.000 1.017 24 G CA -0.138 44.800 45.100 -0.270 0.000 0.682 24 G HN 0.619 nan 8.290 nan 0.000 0.504 25 I N -0.188 120.255 120.570 -0.210 0.000 2.644 25 I HA 0.656 4.826 4.170 -0.000 0.000 0.291 25 I C 0.387 176.417 176.117 -0.145 0.000 1.180 25 I CA -0.406 60.782 61.300 -0.187 0.000 1.040 25 I CB 2.144 40.101 38.000 -0.072 0.000 1.255 25 I HN 0.294 nan 8.210 nan 0.000 0.422 26 G N 3.467 112.175 108.800 -0.153 0.000 2.788 26 G HA2 0.378 4.338 3.960 -0.000 0.000 0.293 26 G HA3 0.378 4.338 3.960 -0.000 0.000 0.293 26 G C 0.036 174.879 174.900 -0.094 0.000 1.392 26 G CA -0.540 44.489 45.100 -0.119 0.000 0.810 26 G HN 0.555 nan 8.290 nan 0.000 0.508 27 K N -0.471 119.881 120.400 -0.079 0.000 2.071 27 K HA -0.290 4.030 4.320 -0.000 0.000 0.217 27 K C 2.721 179.297 176.600 -0.040 0.000 1.054 27 K CA 2.133 58.386 56.287 -0.056 0.000 0.937 27 K CB -0.407 32.063 32.500 -0.049 0.000 0.719 27 K HN 0.491 nan 8.250 nan 0.000 0.454 28 A N 1.651 124.440 122.820 -0.052 0.000 1.908 28 A HA -0.259 4.061 4.320 -0.000 0.000 0.211 28 A C 2.078 179.657 177.584 -0.009 0.000 1.225 28 A CA 2.018 54.034 52.037 -0.036 0.000 0.689 28 A CB -0.893 18.067 19.000 -0.066 0.000 0.843 28 A HN 0.289 nan 8.150 nan 0.000 0.472 29 R N -0.754 119.695 120.500 -0.084 0.000 2.133 29 R HA -0.233 4.107 4.340 -0.000 0.000 0.245 29 R C 2.498 178.893 176.300 0.158 0.000 1.137 29 R CA 1.590 57.669 56.100 -0.036 0.000 0.947 29 R CB -0.861 29.124 30.300 -0.525 0.000 0.865 29 R HN 0.610 nan 8.270 nan 0.000 0.437 30 A N 1.784 124.638 122.820 0.057 0.000 1.849 30 A HA -0.299 4.021 4.320 -0.000 0.000 0.216 30 A C 1.994 179.626 177.584 0.079 0.000 1.225 30 A CA 2.185 54.268 52.037 0.077 0.000 0.653 30 A CB -0.730 18.272 19.000 0.002 0.000 0.844 30 A HN 0.328 nan 8.150 nan 0.000 0.453 31 K N -0.801 119.620 120.400 0.035 0.000 2.107 31 K HA -0.262 4.058 4.320 -0.000 0.000 0.211 31 K C 2.179 178.806 176.600 0.044 0.000 1.049 31 K CA 1.663 57.965 56.287 0.025 0.000 0.927 31 K CB -0.272 32.234 32.500 0.010 0.000 0.714 31 K HN 0.645 nan 8.250 nan 0.000 0.452 32 E N 1.173 121.426 120.200 0.088 0.000 2.038 32 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 32 E C 2.000 178.653 176.600 0.088 0.000 1.000 32 E CA 1.578 58.046 56.400 0.113 0.000 0.803 32 E CB -0.157 29.668 29.700 0.208 0.000 0.750 32 E HN 0.291 nan 8.360 nan 0.000 0.448 33 A N 1.204 124.127 122.820 0.171 0.000 2.076 33 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 33 A C 2.424 179.925 177.584 -0.138 0.000 1.160 33 A CA 1.141 53.201 52.037 0.038 0.000 0.653 33 A CB -0.599 18.582 19.000 0.302 0.000 0.801 33 A HN 0.339 nan 8.150 nan 0.000 0.455 34 L N -0.538 120.659 121.223 -0.043 0.000 2.156 34 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 34 L C 2.621 179.439 176.870 -0.086 0.000 1.095 34 L CA 1.566 56.369 54.840 -0.060 0.000 0.770 34 L CB -0.415 41.631 42.059 -0.022 0.000 0.914 34 L HN 0.736 nan 8.230 nan 0.000 0.439 35 E N -0.724 119.429 120.200 -0.079 0.000 2.385 35 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 35 E C 1.650 178.180 176.600 -0.117 0.000 1.013 35 E CA 0.085 56.440 56.400 -0.074 0.000 0.866 35 E CB 0.185 29.861 29.700 -0.040 0.000 0.832 35 E HN 0.249 nan 8.360 nan 0.000 0.500 36 K N 1.371 121.650 120.400 -0.202 0.000 2.005 36 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 36 K C 2.429 178.854 176.600 -0.293 0.000 1.044 36 K CA 2.000 58.120 56.287 -0.278 0.000 0.942 36 K CB -1.079 31.114 32.500 -0.510 0.000 0.727 36 K HN 0.331 nan 8.250 nan 0.000 0.439 37 T N -1.219 113.101 114.554 -0.390 0.000 3.155 37 T HA 0.060 4.410 4.350 -0.000 0.000 0.264 37 T C 1.375 175.992 174.700 -0.139 0.000 1.160 37 T CA 0.881 62.829 62.100 -0.254 0.000 1.075 37 T CB -0.534 68.194 68.868 -0.234 0.000 0.921 37 T HN 0.429 nan 8.240 nan 0.000 0.533 38 G N 1.419 110.142 108.800 -0.127 0.000 2.166 38 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 38 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 38 G C 0.070 174.935 174.900 -0.059 0.000 0.986 38 G CA 0.273 45.326 45.100 -0.078 0.000 0.683 38 G HN 0.707 nan 8.290 nan 0.000 0.527 39 I N 0.594 121.126 120.570 -0.063 0.000 2.441 39 I HA 0.157 4.327 4.170 -0.000 0.000 0.287 39 I C 0.732 176.830 176.117 -0.032 0.000 1.049 39 I CA -0.798 60.477 61.300 -0.041 0.000 1.381 39 I CB 0.857 38.835 38.000 -0.036 0.000 1.409 39 I HN 0.156 nan 8.210 nan 0.000 0.523 40 N N 7.983 126.670 118.700 -0.023 0.000 2.497 40 N HA 0.131 4.871 4.740 -0.000 0.000 0.268 40 N C -1.927 173.574 175.510 -0.015 0.000 1.171 40 N CA -1.347 51.692 53.050 -0.018 0.000 0.948 40 N CB 1.135 39.614 38.487 -0.014 0.000 1.069 40 N HN 0.226 nan 8.380 nan 0.000 0.460 41 P HA -0.061 nan 4.420 nan 0.000 0.216 41 P C 0.753 178.045 177.300 -0.012 0.000 1.153 41 P CA 1.389 64.481 63.100 -0.014 0.000 0.848 41 P CB 0.019 31.711 31.700 -0.014 0.000 0.787 42 A N -0.219 122.595 122.820 -0.011 0.000 1.958 42 A HA -0.180 4.140 4.320 -0.000 0.000 0.221 42 A C 1.338 178.918 177.584 -0.006 0.000 1.178 42 A CA 1.980 54.012 52.037 -0.008 0.000 0.642 42 A CB -2.210 16.785 19.000 -0.007 0.000 0.816 42 A HN 0.376 nan 8.150 nan 0.000 0.453 43 T N -0.198 114.353 114.554 -0.005 0.000 2.933 43 T HA 0.214 4.564 4.350 -0.000 0.000 0.306 43 T C 0.090 174.790 174.700 0.001 0.000 1.045 43 T CA -0.485 61.614 62.100 -0.002 0.000 1.143 43 T CB 0.128 68.995 68.868 -0.002 0.000 1.003 43 T HN 0.278 nan 8.240 nan 0.000 0.540 44 R N 3.685 124.187 120.500 0.005 0.000 2.267 44 R HA 0.170 4.510 4.340 -0.000 0.000 0.319 44 R C 1.542 177.850 176.300 0.013 0.000 1.067 44 R CA -0.698 55.407 56.100 0.009 0.000 0.936 44 R CB 0.510 30.817 30.300 0.012 0.000 1.006 44 R HN 0.680 nan 8.270 nan 0.000 0.452 45 V N 4.100 124.024 119.914 0.017 0.000 2.613 45 V HA -0.348 3.772 4.120 -0.000 0.000 0.259 45 V C 2.416 178.524 176.094 0.024 0.000 1.099 45 V CA 2.370 64.684 62.300 0.022 0.000 1.115 45 V CB -0.379 31.464 31.823 0.033 0.000 0.686 45 V HN 0.792 nan 8.190 nan 0.000 0.481 46 K N 0.795 121.209 120.400 0.023 0.000 2.059 46 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 46 K C 0.212 176.822 176.600 0.017 0.000 1.050 46 K CA 2.080 58.380 56.287 0.021 0.000 0.927 46 K CB -0.164 32.348 32.500 0.019 0.000 0.714 46 K HN 0.853 nan 8.250 nan 0.000 0.447 47 D N 0.132 120.540 120.400 0.014 0.000 2.696 47 D HA 0.413 5.053 4.640 -0.000 0.000 0.251 47 D C -0.809 175.496 176.300 0.009 0.000 1.188 47 D CA -0.726 53.281 54.000 0.011 0.000 0.876 47 D CB 1.362 42.167 40.800 0.009 0.000 1.334 47 D HN 0.240 nan 8.370 nan 0.000 0.540 48 L N -1.359 119.870 121.223 0.009 0.000 2.982 48 L HA 0.484 4.824 4.340 -0.000 0.000 0.262 48 L C -1.008 175.866 176.870 0.007 0.000 0.932 48 L CA -1.085 53.759 54.840 0.006 0.000 1.058 48 L CB 1.302 43.365 42.059 0.007 0.000 1.665 48 L HN 0.261 nan 8.230 nan 0.000 0.499 49 T N 2.191 116.748 114.554 0.004 0.000 2.510 49 T HA -0.081 4.269 4.350 -0.000 0.000 0.218 49 T C 1.302 176.006 174.700 0.006 0.000 1.031 49 T CA 0.658 62.761 62.100 0.004 0.000 1.169 49 T CB 0.236 69.104 68.868 0.001 0.000 1.007 49 T HN 0.747 nan 8.240 nan 0.000 0.462 50 E N 2.012 122.217 120.200 0.008 0.000 2.333 50 E HA -0.214 4.136 4.350 -0.000 0.000 0.200 50 E C 2.290 178.896 176.600 0.010 0.000 1.010 50 E CA 1.269 57.675 56.400 0.010 0.000 0.841 50 E CB -0.350 29.356 29.700 0.010 0.000 0.757 50 E HN 0.830 nan 8.360 nan 0.000 0.508 51 A N 1.508 124.332 122.820 0.007 0.000 1.841 51 A HA -0.202 4.118 4.320 -0.000 0.000 0.214 51 A C 2.067 179.655 177.584 0.006 0.000 1.195 51 A CA 1.403 53.444 52.037 0.006 0.000 0.611 51 A CB -0.465 18.536 19.000 0.002 0.000 0.835 51 A HN 0.207 nan 8.150 nan 0.000 0.443 52 E N -0.138 120.063 120.200 0.003 0.000 2.130 52 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 52 E C 1.921 178.527 176.600 0.010 0.000 0.998 52 E CA 1.447 57.847 56.400 -0.000 0.000 0.806 52 E CB -0.416 29.283 29.700 -0.003 0.000 0.738 52 E HN 0.401 nan 8.360 nan 0.000 0.459 53 V N 0.883 120.806 119.914 0.015 0.000 2.332 53 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 53 V C 2.262 178.375 176.094 0.030 0.000 1.055 53 V CA 1.532 63.846 62.300 0.024 0.000 1.038 53 V CB -0.428 31.408 31.823 0.022 0.000 0.651 53 V HN 0.153 nan 8.190 nan 0.000 0.450 54 V N -0.676 119.253 119.914 0.025 0.000 2.591 54 V HA -0.113 4.007 4.120 -0.000 0.000 0.249 54 V C 2.493 178.608 176.094 0.035 0.000 1.053 54 V CA 1.576 63.893 62.300 0.028 0.000 1.068 54 V CB -0.734 31.101 31.823 0.020 0.000 0.689 54 V HN 0.405 nan 8.190 nan 0.000 0.462 55 R N -0.312 120.205 120.500 0.028 0.000 2.073 55 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 55 R C 2.347 178.683 176.300 0.060 0.000 1.134 55 R CA 1.357 57.475 56.100 0.030 0.000 0.952 55 R CB -0.294 30.005 30.300 -0.001 0.000 0.850 55 R HN 0.320 nan 8.270 nan 0.000 0.433 56 L N 1.047 122.301 121.223 0.050 0.000 1.994 56 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 56 L C 2.426 179.371 176.870 0.125 0.000 1.071 56 L CA 1.788 56.679 54.840 0.085 0.000 0.745 56 L CB -0.991 41.104 42.059 0.060 0.000 0.892 56 L HN 0.116 nan 8.230 nan 0.000 0.431 57 R N 0.470 121.022 120.500 0.086 0.000 2.143 57 R HA -0.236 4.104 4.340 -0.000 0.000 0.239 57 R C 2.148 178.493 176.300 0.075 0.000 1.126 57 R CA 2.361 58.507 56.100 0.077 0.000 0.927 57 R CB -0.471 29.861 30.300 0.053 0.000 0.860 57 R HN 0.496 nan 8.270 nan 0.000 0.433 58 E N -1.172 119.068 120.200 0.066 0.000 2.038 58 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 58 E C 1.861 178.484 176.600 0.039 0.000 1.000 58 E CA 1.625 58.052 56.400 0.046 0.000 0.803 58 E CB -0.479 29.247 29.700 0.044 0.000 0.750 58 E HN 0.350 nan 8.360 nan 0.000 0.448 59 Y N 1.904 122.174 120.300 -0.050 0.000 1.974 59 Y HA -0.385 4.165 4.550 -0.000 0.000 0.255 59 Y C 2.300 178.120 175.900 -0.134 0.000 1.125 59 Y CA 1.799 59.838 58.100 -0.102 0.000 1.085 59 Y CB -0.902 37.504 38.460 -0.090 0.000 0.957 59 Y HN -0.183 nan 8.280 nan 0.000 0.484 60 V N 0.839 120.778 119.914 0.041 0.000 2.238 60 V HA -0.480 3.640 4.120 -0.000 0.000 0.253 60 V C 2.258 178.334 176.094 -0.030 0.000 1.050 60 V CA 2.591 64.918 62.300 0.046 0.000 1.045 60 V CB -1.127 30.841 31.823 0.243 0.000 0.670 60 V HN 0.593 nan 8.190 nan 0.000 0.469 61 E N -0.075 120.149 120.200 0.041 0.000 2.113 61 E HA -0.364 3.986 4.350 -0.000 0.000 0.210 61 E C 2.035 178.617 176.600 -0.030 0.000 1.040 61 E CA 2.086 58.507 56.400 0.035 0.000 0.847 61 E CB -0.404 29.313 29.700 0.029 0.000 0.755 61 E HN 0.665 nan 8.360 nan 0.000 0.459 62 N N -0.362 118.273 118.700 -0.108 0.000 2.300 62 N HA -0.080 4.660 4.740 -0.000 0.000 0.179 62 N C 1.584 176.939 175.510 -0.259 0.000 1.016 62 N CA 1.465 54.427 53.050 -0.147 0.000 0.876 62 N CB 0.060 38.465 38.487 -0.137 0.000 0.979 62 N HN 0.030 nan 8.380 nan 0.000 0.432 63 T N -0.566 113.686 114.554 -0.503 0.000 2.569 63 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 63 T C -0.081 174.343 174.700 -0.460 0.000 1.074 63 T CA 1.795 63.421 62.100 -0.790 0.000 1.176 63 T CB -0.301 67.564 68.868 -1.673 0.000 0.863 63 T HN 0.454 nan 8.240 nan 0.000 0.410 64 W N 2.117 123.341 121.300 -0.127 0.000 2.883 64 W HA 0.623 5.283 4.660 -0.000 0.000 0.335 64 W C -1.011 175.487 176.519 -0.036 0.000 1.083 64 W CA -2.591 54.715 57.345 -0.066 0.000 1.233 64 W CB 0.443 29.873 29.460 -0.050 0.000 1.412 64 W HN 0.022 nan 8.180 nan 0.000 0.490 65 K N 2.007 122.550 120.400 0.238 0.000 2.448 65 K HA 0.424 4.744 4.320 -0.000 0.000 0.278 65 K C -0.820 175.874 176.600 0.156 0.000 1.009 65 K CA -0.046 56.336 56.287 0.159 0.000 0.995 65 K CB 0.576 33.137 32.500 0.101 0.000 0.917 65 K HN 0.530 nan 8.250 nan 0.000 0.481 66 L N 0.641 121.952 121.223 0.147 0.000 2.778 66 L HA 0.272 4.612 4.340 -0.000 0.000 0.246 66 L C 1.692 178.668 176.870 0.177 0.000 1.820 66 L CA -0.643 54.282 54.840 0.143 0.000 1.986 66 L CB -0.715 41.430 42.059 0.143 0.000 2.298 66 L HN 0.850 nan 8.230 nan 0.000 0.580 67 E N 0.781 121.114 120.200 0.221 0.000 2.686 67 E HA -0.359 3.991 4.350 -0.000 0.000 0.240 67 E C 1.592 178.214 176.600 0.036 0.000 0.925 67 E CA 2.542 59.042 56.400 0.168 0.000 1.203 67 E CB -1.103 28.655 29.700 0.097 0.000 1.211 67 E HN 0.743 nan 8.360 nan 0.000 0.506 68 G N 1.425 110.237 108.800 0.021 0.000 2.838 68 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.215 68 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.215 68 G C 1.493 176.397 174.900 0.007 0.000 1.327 68 G CA 1.352 46.449 45.100 -0.005 0.000 0.802 68 G HN 0.478 nan 8.290 nan 0.000 0.658 69 E N -0.151 120.070 120.200 0.035 0.000 2.086 69 E HA -0.140 4.210 4.350 -0.000 0.000 0.200 69 E C 2.508 179.142 176.600 0.058 0.000 1.012 69 E CA 0.679 57.103 56.400 0.041 0.000 0.812 69 E CB -0.378 29.353 29.700 0.052 0.000 0.743 69 E HN 0.243 nan 8.360 nan 0.000 0.453 70 L N 1.121 122.406 121.223 0.104 0.000 1.933 70 L HA -0.250 4.090 4.340 -0.000 0.000 0.220 70 L C 2.584 179.549 176.870 0.160 0.000 1.078 70 L CA 1.863 56.805 54.840 0.169 0.000 0.773 70 L CB -1.020 41.227 42.059 0.313 0.000 0.890 70 L HN 0.155 nan 8.230 nan 0.000 0.434 71 R N -0.894 119.664 120.500 0.097 0.000 2.133 71 R HA -0.259 4.081 4.340 -0.000 0.000 0.245 71 R C 2.149 178.424 176.300 -0.042 0.000 1.137 71 R CA 2.056 58.100 56.100 -0.093 0.000 0.947 71 R CB -0.416 29.628 30.300 -0.427 0.000 0.865 71 R HN 0.604 nan 8.270 nan 0.000 0.437 72 A N 0.783 123.578 122.820 -0.041 0.000 1.884 72 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 72 A C 2.040 179.619 177.584 -0.009 0.000 1.197 72 A CA 2.048 54.068 52.037 -0.028 0.000 0.637 72 A CB -0.743 18.247 19.000 -0.018 0.000 0.827 72 A HN 0.617 nan 8.150 nan 0.000 0.450 73 E N -0.336 119.871 120.200 0.011 0.000 2.047 73 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 73 E C 1.822 178.430 176.600 0.013 0.000 0.987 73 E CA 1.397 57.806 56.400 0.015 0.000 0.799 73 E CB -0.192 29.524 29.700 0.027 0.000 0.752 73 E HN 0.303 nan 8.360 nan 0.000 0.449 74 V N 1.415 121.346 119.914 0.029 0.000 2.527 74 V HA -0.323 3.797 4.120 -0.000 0.000 0.255 74 V C 2.370 178.453 176.094 -0.017 0.000 1.081 74 V CA 1.862 64.176 62.300 0.023 0.000 1.092 74 V CB -0.912 30.950 31.823 0.065 0.000 0.673 74 V HN 0.448 nan 8.190 nan 0.000 0.470 75 A N -0.125 122.680 122.820 -0.026 0.000 1.874 75 A HA 0.113 4.433 4.320 -0.000 0.000 0.214 75 A C 2.460 180.018 177.584 -0.042 0.000 1.189 75 A CA 1.472 53.478 52.037 -0.051 0.000 0.615 75 A CB -0.784 18.188 19.000 -0.047 0.000 0.830 75 A HN 0.548 nan 8.150 nan 0.000 0.443 76 A N 0.616 123.423 122.820 -0.023 0.000 1.948 76 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 76 A C 1.970 179.548 177.584 -0.010 0.000 1.177 76 A CA 1.894 53.923 52.037 -0.013 0.000 0.636 76 A CB -0.747 18.251 19.000 -0.004 0.000 0.815 76 A HN 0.580 nan 8.150 nan 0.000 0.449 77 N N 0.163 118.858 118.700 -0.009 0.000 2.025 77 N HA -0.143 4.597 4.740 -0.000 0.000 0.194 77 N C 1.794 177.301 175.510 -0.006 0.000 1.044 77 N CA 1.887 54.938 53.050 0.001 0.000 0.851 77 N CB -0.465 38.026 38.487 0.007 0.000 1.036 77 N HN 0.581 nan 8.380 nan 0.000 0.422 78 I N 1.368 121.905 120.570 -0.056 0.000 2.163 78 I HA -0.270 3.901 4.170 -0.000 0.000 0.243 78 I C 2.511 178.602 176.117 -0.042 0.000 1.085 78 I CA 1.178 62.410 61.300 -0.113 0.000 1.347 78 I CB -0.300 37.512 38.000 -0.313 0.000 1.044 78 I HN 0.154 nan 8.210 nan 0.000 0.408 79 K N 1.181 121.557 120.400 -0.040 0.000 2.147 79 K HA -0.217 4.103 4.320 -0.000 0.000 0.205 79 K C 2.368 178.971 176.600 0.005 0.000 1.049 79 K CA 1.253 57.531 56.287 -0.016 0.000 0.936 79 K CB -0.088 32.401 32.500 -0.018 0.000 0.722 79 K HN 0.137 nan 8.250 nan 0.000 0.446 80 R N 0.546 121.052 120.500 0.009 0.000 2.092 80 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 80 R C 2.159 178.478 176.300 0.032 0.000 1.119 80 R CA 1.105 57.216 56.100 0.018 0.000 0.970 80 R CB -0.146 30.165 30.300 0.018 0.000 0.864 80 R HN 0.248 nan 8.270 nan 0.000 0.440 81 L N 0.254 121.507 121.223 0.049 0.000 2.093 81 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 81 L C 1.379 178.288 176.870 0.064 0.000 1.085 81 L CA 0.858 55.744 54.840 0.077 0.000 0.755 81 L CB -0.153 42.002 42.059 0.160 0.000 0.904 81 L HN 0.239 nan 8.230 nan 0.000 0.435 82 M N -1.122 118.511 119.600 0.055 0.000 2.154 82 M HA 0.086 4.566 4.480 -0.000 0.000 0.251 82 M C 0.873 177.188 176.300 0.024 0.000 1.200 82 M CA -0.154 55.168 55.300 0.037 0.000 0.967 82 M CB 0.624 33.242 32.600 0.030 0.000 1.362 82 M HN -0.075 nan 8.290 nan 0.000 0.522 83 D N -0.451 119.960 120.400 0.017 0.000 4.082 83 D HA -0.284 4.356 4.640 -0.000 0.000 0.219 83 D C 0.903 177.213 176.300 0.017 0.000 1.343 83 D CA 2.114 56.122 54.000 0.014 0.000 2.348 83 D CB -0.989 39.817 40.800 0.011 0.000 1.236 83 D HN 0.609 nan 8.370 nan 0.000 0.406 84 I N 0.459 121.041 120.570 0.020 0.000 2.335 84 I HA 0.034 4.204 4.170 -0.000 0.000 0.251 84 I C 1.710 177.842 176.117 0.024 0.000 1.129 84 I CA 2.461 63.774 61.300 0.022 0.000 1.402 84 I CB -0.578 37.438 38.000 0.027 0.000 1.069 84 I HN 0.599 nan 8.210 nan 0.000 0.424 85 G N 0.241 109.056 108.800 0.025 0.000 2.204 85 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 85 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 85 G C 0.373 175.295 174.900 0.038 0.000 1.062 85 G CA 0.140 45.256 45.100 0.027 0.000 0.798 85 G HN 0.886 nan 8.290 nan 0.000 0.496 86 C N -1.842 117.483 119.300 0.041 0.000 2.364 86 C HA 0.782 5.242 4.460 -0.000 0.000 0.356 86 C C 1.710 176.742 174.990 0.071 0.000 1.201 86 C CA -0.566 58.491 59.018 0.064 0.000 2.227 86 C CB 0.987 28.762 27.740 0.060 0.000 2.387 86 C HN 0.695 nan 8.230 nan 0.000 0.546 87 Y N 1.940 122.234 120.300 -0.011 0.000 2.053 87 Y HA -0.146 4.404 4.550 -0.000 0.000 0.277 87 Y C 2.647 178.520 175.900 -0.046 0.000 1.159 87 Y CA 2.449 60.535 58.100 -0.023 0.000 1.125 87 Y CB -0.359 38.087 38.460 -0.023 0.000 0.969 87 Y HN 0.777 nan 8.280 nan 0.000 0.492 88 R N 0.653 121.152 120.500 -0.002 0.000 2.355 88 R HA -0.116 4.224 4.340 -0.000 0.000 0.219 88 R C 1.801 177.965 176.300 -0.227 0.000 1.107 88 R CA 1.049 57.064 56.100 -0.143 0.000 1.021 88 R CB -0.849 29.455 30.300 0.006 0.000 0.852 88 R HN 0.635 nan 8.270 nan 0.000 0.475 89 G N -0.157 108.565 108.800 -0.130 0.000 2.720 89 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.204 89 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.204 89 G C 1.192 176.051 174.900 -0.068 0.000 1.113 89 G CA 0.030 45.109 45.100 -0.035 0.000 0.805 89 G HN 0.316 nan 8.290 nan 0.000 0.536 90 L N -0.770 120.378 121.223 -0.126 0.000 2.622 90 L HA 0.367 4.707 4.340 -0.000 0.000 0.233 90 L C 2.114 178.873 176.870 -0.185 0.000 1.156 90 L CA 0.644 55.416 54.840 -0.112 0.000 0.866 90 L CB -0.356 41.652 42.059 -0.084 0.000 0.980 90 L HN -0.113 nan 8.230 nan 0.000 0.448 91 R N -0.418 119.893 120.500 -0.315 0.000 2.140 91 R HA 0.061 4.401 4.340 -0.000 0.000 0.213 91 R C 1.959 178.146 176.300 -0.189 0.000 1.059 91 R CA 1.198 57.095 56.100 -0.338 0.000 1.000 91 R CB -0.666 29.325 30.300 -0.515 0.000 0.910 91 R HN 0.580 nan 8.270 nan 0.000 0.455 92 H N 0.020 119.024 119.070 -0.109 0.000 2.428 92 H HA 0.096 4.652 4.556 -0.000 0.000 0.296 92 H C 2.124 177.420 175.328 -0.053 0.000 1.062 92 H CA 0.865 56.873 56.048 -0.066 0.000 1.350 92 H CB 0.315 30.047 29.762 -0.051 0.000 1.403 92 H HN 0.041 nan 8.280 nan 0.000 0.533 93 R N 0.456 120.993 120.500 0.062 0.000 2.070 93 R HA -0.082 4.258 4.340 -0.000 0.000 0.233 93 R C 1.605 177.909 176.300 0.006 0.000 1.137 93 R CA 1.109 57.223 56.100 0.023 0.000 0.945 93 R CB -0.049 30.252 30.300 0.001 0.000 0.845 93 R HN 0.033 nan 8.270 nan 0.000 0.430 94 R N 0.009 120.499 120.500 -0.016 0.000 2.325 94 R HA 0.092 4.432 4.340 -0.000 0.000 0.214 94 R C 0.504 176.796 176.300 -0.013 0.000 0.961 94 R CA 0.399 56.487 56.100 -0.019 0.000 1.086 94 R CB -0.405 29.875 30.300 -0.033 0.000 1.037 94 R HN 0.528 nan 8.270 nan 0.000 0.493 95 G N 0.540 109.342 108.800 0.003 0.000 2.337 95 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.290 95 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.290 95 G C -0.043 174.856 174.900 -0.002 0.000 1.003 95 G CA 0.557 45.665 45.100 0.014 0.000 0.825 95 G HN 0.290 nan 8.290 nan 0.000 0.509 96 L N 0.335 121.540 121.223 -0.030 0.000 2.352 96 L HA 0.457 4.797 4.340 -0.000 0.000 0.269 96 L C -1.567 175.270 176.870 -0.054 0.000 1.034 96 L CA -2.667 52.151 54.840 -0.037 0.000 0.806 96 L CB 1.368 43.399 42.059 -0.047 0.000 1.244 96 L HN -0.139 nan 8.230 nan 0.000 0.447 97 P HA -0.065 nan 4.420 nan 0.000 0.253 97 P C 0.763 178.023 177.300 -0.067 0.000 1.170 97 P CA 0.218 63.299 63.100 -0.032 0.000 0.806 97 P CB 0.480 32.175 31.700 -0.009 0.000 0.775 98 V N 4.330 124.180 119.914 -0.107 0.000 2.667 98 V HA -0.130 3.990 4.120 -0.000 0.000 0.252 98 V C 1.554 177.604 176.094 -0.072 0.000 1.065 98 V CA 1.509 63.702 62.300 -0.178 0.000 1.083 98 V CB -0.881 30.756 31.823 -0.311 0.000 0.692 98 V HN 0.485 nan 8.190 nan 0.000 0.468 99 R N 0.382 120.868 120.500 -0.023 0.000 3.171 99 R HA 0.435 4.775 4.340 -0.000 0.000 0.241 99 R C 1.375 177.691 176.300 0.027 0.000 1.421 99 R CA 0.527 56.633 56.100 0.010 0.000 1.444 99 R CB 0.328 30.633 30.300 0.009 0.000 1.247 99 R HN 0.416 nan 8.270 nan 0.000 0.636 100 G N 2.017 110.851 108.800 0.057 0.000 3.434 100 G HA2 -0.487 3.473 3.960 -0.000 0.000 0.343 100 G HA3 -0.487 3.473 3.960 -0.000 0.000 0.343 100 G C 0.153 175.078 174.900 0.042 0.000 1.240 100 G CA 0.818 45.952 45.100 0.057 0.000 0.996 100 G HN 0.617 nan 8.290 nan 0.000 0.650 101 Q N -0.824 118.991 119.800 0.025 0.000 0.645 101 Q HA -0.197 4.143 4.340 -0.000 0.000 0.399 101 Q C 0.729 176.741 176.000 0.020 0.000 1.071 101 Q CA 2.241 58.055 55.803 0.018 0.000 0.316 101 Q CB -0.227 28.519 28.738 0.014 0.000 5.511 101 Q HN 1.270 nan 8.270 nan 0.000 0.373 102 R N -0.621 119.888 120.500 0.015 0.000 2.670 102 R HA 0.595 4.935 4.340 -0.000 0.000 0.289 102 R C 0.068 176.375 176.300 0.013 0.000 0.965 102 R CA 0.025 56.134 56.100 0.014 0.000 0.899 102 R CB 1.667 31.973 30.300 0.010 0.000 1.173 102 R HN 0.861 nan 8.270 nan 0.000 0.456 103 T N -1.290 113.272 114.554 0.014 0.000 2.975 103 T HA 0.081 4.431 4.350 -0.000 0.000 0.257 103 T C 1.550 176.256 174.700 0.009 0.000 1.003 103 T CA -0.256 61.850 62.100 0.011 0.000 0.932 103 T CB 0.018 68.893 68.868 0.012 0.000 1.087 103 T HN 0.711 nan 8.240 nan 0.000 0.512 104 R N 2.086 122.591 120.500 0.009 0.000 2.200 104 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 104 R C 0.699 177.003 176.300 0.006 0.000 1.127 104 R CA 1.729 57.834 56.100 0.008 0.000 0.989 104 R CB -0.220 30.084 30.300 0.007 0.000 0.869 104 R HN 0.681 nan 8.270 nan 0.000 0.459 105 T N -4.413 110.145 114.554 0.006 0.000 2.648 105 T HA 0.175 4.525 4.350 -0.000 0.000 0.304 105 T C -1.093 173.610 174.700 0.005 0.000 1.312 105 T CA -0.765 61.338 62.100 0.005 0.000 1.023 105 T CB 0.510 69.381 68.868 0.004 0.000 1.612 105 T HN 0.180 nan 8.240 nan 0.000 0.487 106 N N 0.525 119.228 118.700 0.005 0.000 2.688 106 N HA 0.055 4.795 4.740 -0.000 0.000 0.305 106 N C 0.278 175.792 175.510 0.006 0.000 1.206 106 N CA 1.231 54.283 53.050 0.005 0.000 0.738 106 N CB -0.771 37.719 38.487 0.005 0.000 0.999 106 N HN 1.227 nan 8.380 nan 0.000 0.559 107 A N 1.369 124.193 122.820 0.005 0.000 2.631 107 A HA 0.188 4.508 4.320 -0.000 0.000 0.179 107 A C 1.610 179.197 177.584 0.006 0.000 1.492 107 A CA 0.063 52.103 52.037 0.005 0.000 1.077 107 A CB 0.165 19.168 19.000 0.005 0.000 1.249 107 A HN 0.285 nan 8.150 nan 0.000 0.466 108 R N 0.941 121.445 120.500 0.005 0.000 2.190 108 R HA -0.180 4.160 4.340 -0.000 0.000 0.255 108 R C 1.961 178.266 176.300 0.007 0.000 1.143 108 R CA 2.610 58.713 56.100 0.005 0.000 0.965 108 R CB -1.746 28.557 30.300 0.005 0.000 0.889 108 R HN 0.546 nan 8.270 nan 0.000 0.448 109 T N -0.098 114.461 114.554 0.008 0.000 2.653 109 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 109 T C 1.577 176.284 174.700 0.012 0.000 1.037 109 T CA 2.039 64.145 62.100 0.010 0.000 1.159 109 T CB -0.195 68.679 68.868 0.010 0.000 0.859 109 T HN 0.311 nan 8.240 nan 0.000 0.449 110 R N 0.488 120.995 120.500 0.012 0.000 2.552 110 R HA 0.260 4.600 4.340 -0.000 0.000 0.314 110 R C 1.404 177.710 176.300 0.011 0.000 1.041 110 R CA 0.103 56.212 56.100 0.015 0.000 1.076 110 R CB 0.155 30.466 30.300 0.019 0.000 1.290 110 R HN 0.172 nan 8.270 nan 0.000 0.563 111 K N -0.493 119.911 120.400 0.008 0.000 2.517 111 K HA 0.170 4.490 4.320 -0.000 0.000 0.210 111 K C -0.039 176.563 176.600 0.005 0.000 1.166 111 K CA 0.517 56.807 56.287 0.005 0.000 1.030 111 K CB 0.999 33.501 32.500 0.004 0.000 0.974 111 K HN 0.315 nan 8.250 nan 0.000 0.585 112 G N 2.096 110.899 108.800 0.006 0.000 2.888 112 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.441 112 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.441 112 G C -2.575 172.327 174.900 0.004 0.000 1.461 112 G CA -0.862 44.241 45.100 0.004 0.000 0.897 112 G HN 0.100 nan 8.290 nan 0.000 0.547 113 P HA 0.243 nan 4.420 nan 0.000 0.267 113 P C 0.471 177.773 177.300 0.002 0.000 1.201 113 P CA -0.014 63.088 63.100 0.002 0.000 0.775 113 P CB 0.313 32.014 31.700 0.002 0.000 0.854 114 R N 2.007 122.509 120.500 0.002 0.000 2.446 114 R HA 0.012 4.352 4.340 -0.000 0.000 0.314 114 R C 0.381 176.682 176.300 0.002 0.000 1.003 114 R CA 0.581 56.683 56.100 0.002 0.000 1.018 114 R CB -0.041 30.260 30.300 0.002 0.000 0.945 114 R HN 0.330 nan 8.270 nan 0.000 0.419 115 K N 2.912 123.313 120.400 0.002 0.000 2.535 115 K HA 0.086 4.406 4.320 -0.000 0.000 0.242 115 K C -0.133 176.468 176.600 0.002 0.000 1.210 115 K CA -0.179 56.109 56.287 0.001 0.000 1.178 115 K CB 0.685 33.186 32.500 0.001 0.000 1.778 115 K HN 0.588 nan 8.250 nan 0.000 0.372 116 T N 0.967 115.522 114.554 0.002 0.000 2.701 116 T HA 0.018 4.368 4.350 -0.000 0.000 0.354 116 T C 0.323 175.024 174.700 0.001 0.000 1.085 116 T CA 0.123 62.224 62.100 0.002 0.000 1.094 116 T CB 0.447 69.316 68.868 0.001 0.000 1.010 116 T HN 0.415 nan 8.240 nan 0.000 0.548 117 V N -2.511 117.404 119.914 0.001 0.000 3.216 117 V HA 0.748 4.868 4.120 -0.000 0.000 0.273 117 V C -0.181 175.914 176.094 0.001 0.000 1.664 117 V CA -0.998 61.303 62.300 0.001 0.000 1.021 117 V CB 0.860 32.683 31.823 0.001 0.000 1.250 117 V HN 1.343 nan 8.190 nan 0.000 0.463 118 A N 1.063 123.883 122.820 0.001 0.000 2.630 118 A HA 0.606 4.926 4.320 -0.000 0.000 0.248 118 A C 1.122 178.707 177.584 0.001 0.000 1.149 118 A CA 1.369 53.407 52.037 0.001 0.000 0.859 118 A CB -0.644 18.356 19.000 0.001 0.000 1.073 118 A HN 2.743 nan 8.150 nan 0.000 0.525 119 G N -1.204 107.597 108.800 0.001 0.000 3.366 119 G HA2 0.515 4.476 3.960 -0.000 0.000 0.179 119 G HA3 0.515 4.476 3.960 -0.000 0.000 0.179 119 G C 0.398 175.299 174.900 0.001 0.000 1.143 119 G CA 0.564 45.664 45.100 0.001 0.000 0.810 119 G HN 0.990 nan 8.290 nan 0.000 0.697 120 K N -1.134 119.266 120.400 0.001 0.000 2.726 120 K HA 0.281 4.601 4.320 -0.000 0.000 0.189 120 K C 0.088 176.688 176.600 0.001 0.000 1.691 120 K CA 0.303 56.591 56.287 0.001 0.000 1.250 120 K CB 1.153 33.654 32.500 0.001 0.000 1.705 120 K HN 0.478 nan 8.250 nan 0.000 0.606 121 K N -0.038 120.363 120.400 0.001 0.000 2.707 121 K HA 0.242 4.562 4.320 -0.000 0.000 0.275 121 K C -1.346 175.255 176.600 0.001 0.000 1.060 121 K CA 0.014 56.301 56.287 0.001 0.000 0.969 121 K CB 1.400 33.901 32.500 0.001 0.000 1.379 121 K HN 0.100 nan 8.250 nan 0.000 0.409 122 K N 1.593 121.994 120.400 0.001 0.000 7.496 122 K HA 0.291 4.611 4.320 -0.000 0.000 0.428 122 K C -1.273 175.328 176.600 0.001 0.000 1.444 122 K CA 0.274 56.561 56.287 0.001 0.000 0.969 122 K CB -0.935 31.566 32.500 0.001 0.000 1.138 122 K HN 0.593 nan 8.250 nan 0.000 0.655 123 A N 1.070 123.890 122.820 0.001 0.000 2.251 123 A HA 0.653 4.973 4.320 -0.000 0.000 0.278 123 A C -2.047 175.537 177.584 0.001 0.000 1.206 123 A CA -0.285 51.752 52.037 0.001 0.000 0.822 123 A CB -0.730 18.270 19.000 0.001 0.000 1.187 123 A HN 0.443 nan 8.150 nan 0.000 0.504 124 P HA 0.728 nan 4.420 nan 0.000 0.348 124 P C -0.811 176.489 177.300 0.001 0.000 1.239 124 P CA -0.694 62.406 63.100 0.001 0.000 0.783 124 P CB 0.687 32.388 31.700 0.001 0.000 1.515 125 R N -0.658 119.843 120.500 0.001 0.000 2.712 125 R HA 0.220 4.560 4.340 -0.000 0.000 0.272 125 R C -0.899 175.401 176.300 0.000 0.000 1.032 125 R CA -0.717 55.384 56.100 0.000 0.000 0.874 125 R CB 1.338 31.639 30.300 0.000 0.000 1.256 125 R HN 0.687 nan 8.270 nan 0.000 0.468 126 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