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 2b9m_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 0.000 177.597 177.584 0.021 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.012 19.000 0.019 0.000 0.831 3 R N 0.647 121.159 120.500 0.019 0.000 4.860 3 R HA 0.256 4.596 4.340 -0.000 0.000 0.191 3 R C -0.750 175.564 176.300 0.022 0.000 1.936 3 R CA 0.165 56.277 56.100 0.020 0.000 1.609 3 R CB -0.864 29.445 30.300 0.016 0.000 1.392 3 R HN 0.469 nan 8.270 nan 0.000 0.844 4 I N 1.740 122.326 120.570 0.026 0.000 2.453 4 I HA 0.020 4.190 4.170 -0.000 0.000 0.300 4 I C 0.875 177.009 176.117 0.028 0.000 1.159 4 I CA 0.171 61.487 61.300 0.028 0.000 1.379 4 I CB 0.236 38.255 38.000 0.031 0.000 1.460 4 I HN 0.496 nan 8.210 nan 0.000 0.601 5 A N 4.597 127.432 122.820 0.026 0.000 2.783 5 A HA 0.016 4.336 4.320 -0.000 0.000 0.292 5 A C 0.802 178.402 177.584 0.026 0.000 1.495 5 A CA 0.588 52.640 52.037 0.025 0.000 0.787 5 A CB -1.917 17.099 19.000 0.027 0.000 1.017 5 A HN 1.727 nan 8.150 nan 0.000 0.516 6 G N -3.193 105.622 108.800 0.024 0.000 2.525 6 G HA2 0.406 4.366 3.960 -0.000 0.000 0.685 6 G HA3 0.406 4.366 3.960 -0.000 0.000 0.685 6 G C 0.049 174.966 174.900 0.028 0.000 1.285 6 G CA -0.157 44.957 45.100 0.024 0.000 0.849 6 G HN 2.062 nan 8.290 nan 0.000 0.653 7 V N -1.366 118.564 119.914 0.026 0.000 2.529 7 V HA 0.430 4.550 4.120 -0.000 0.000 0.249 7 V C 0.060 176.177 176.094 0.038 0.000 1.021 7 V CA 0.289 62.605 62.300 0.027 0.000 1.203 7 V CB -0.021 31.814 31.823 0.020 0.000 1.136 7 V HN 0.624 nan 8.190 nan 0.000 0.474 8 E N 5.404 125.629 120.200 0.041 0.000 2.283 8 E HA 0.481 4.831 4.350 -0.000 0.000 0.258 8 E C -0.489 176.141 176.600 0.050 0.000 0.893 8 E CA -0.397 56.036 56.400 0.055 0.000 0.798 8 E CB 2.015 31.750 29.700 0.059 0.000 1.242 8 E HN 0.875 nan 8.360 nan 0.000 0.414 9 I N -0.412 120.191 120.570 0.056 0.000 3.007 9 I HA 0.258 4.428 4.170 -0.000 0.000 0.333 9 I C -2.314 173.841 176.117 0.065 0.000 1.489 9 I CA -1.724 59.605 61.300 0.049 0.000 0.906 9 I CB 0.496 38.516 38.000 0.033 0.000 1.702 9 I HN -0.002 nan 8.210 nan 0.000 0.548 10 P HA 0.077 nan 4.420 nan 0.000 0.260 10 P C 0.433 177.793 177.300 0.101 0.000 1.207 10 P CA 0.210 63.401 63.100 0.150 0.000 0.780 10 P CB 1.476 33.357 31.700 0.302 0.000 0.789 11 R N 4.289 124.834 120.500 0.075 0.000 2.041 11 R HA 0.032 4.372 4.340 -0.000 0.000 0.221 11 R C 1.342 177.667 176.300 0.043 0.000 1.196 11 R CA 1.119 57.248 56.100 0.047 0.000 0.969 11 R CB -0.887 29.432 30.300 0.032 0.000 0.858 11 R HN 0.226 nan 8.270 nan 0.000 0.444 12 N N 1.258 119.984 118.700 0.044 0.000 2.441 12 N HA 0.031 4.771 4.740 -0.000 0.000 0.225 12 N C -1.115 174.420 175.510 0.043 0.000 1.208 12 N CA 0.305 53.376 53.050 0.036 0.000 0.847 12 N CB -0.024 38.480 38.487 0.028 0.000 1.121 12 N HN 0.127 nan 8.380 nan 0.000 0.479 13 K N 0.127 120.557 120.400 0.050 0.000 2.427 13 K HA 0.320 4.640 4.320 -0.000 0.000 0.252 13 K C -0.332 176.278 176.600 0.016 0.000 0.931 13 K CA -0.830 55.484 56.287 0.044 0.000 0.793 13 K CB 2.193 34.744 32.500 0.085 0.000 1.211 13 K HN 0.150 nan 8.250 nan 0.000 0.426 14 R N 1.262 121.761 120.500 -0.000 0.000 2.734 14 R HA 0.063 4.403 4.340 -0.000 0.000 0.266 14 R C 0.742 177.025 176.300 -0.027 0.000 1.044 14 R CA -0.646 55.447 56.100 -0.011 0.000 1.128 14 R CB -0.098 30.193 30.300 -0.014 0.000 1.010 14 R HN 0.275 nan 8.270 nan 0.000 0.461 15 V N 1.647 121.548 119.914 -0.021 0.000 2.243 15 V HA -0.429 3.691 4.120 -0.000 0.000 0.258 15 V C 2.246 178.305 176.094 -0.058 0.000 1.073 15 V CA 2.565 64.850 62.300 -0.026 0.000 1.069 15 V CB -0.929 30.887 31.823 -0.012 0.000 0.681 15 V HN 1.085 nan 8.190 nan 0.000 0.457 16 D N 0.307 120.668 120.400 -0.065 0.000 2.078 16 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 16 D C 2.039 178.239 176.300 -0.167 0.000 0.990 16 D CA 1.838 55.778 54.000 -0.100 0.000 0.827 16 D CB -0.937 39.816 40.800 -0.078 0.000 0.975 16 D HN 0.379 nan 8.370 nan 0.000 0.451 17 V N 1.623 121.447 119.914 -0.150 0.000 2.568 17 V HA -0.211 3.909 4.120 -0.000 0.000 0.253 17 V C 2.792 178.660 176.094 -0.377 0.000 1.072 17 V CA 1.694 63.868 62.300 -0.209 0.000 1.084 17 V CB -0.949 30.822 31.823 -0.088 0.000 0.676 17 V HN 0.409 nan 8.190 nan 0.000 0.469 18 A N 1.447 124.128 122.820 -0.232 0.000 1.826 18 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 18 A C 1.920 179.315 177.584 -0.315 0.000 1.212 18 A CA 1.849 53.775 52.037 -0.185 0.000 0.605 18 A CB -0.637 18.342 19.000 -0.036 0.000 0.861 18 A HN 0.583 nan 8.150 nan 0.000 0.447 19 L N -1.276 119.823 121.223 -0.206 0.000 2.622 19 L HA 0.124 4.464 4.340 -0.000 0.000 0.233 19 L C 1.521 178.252 176.870 -0.231 0.000 1.156 19 L CA 1.707 56.454 54.840 -0.156 0.000 0.866 19 L CB -1.878 40.131 42.059 -0.084 0.000 0.980 19 L HN 0.129 nan 8.230 nan 0.000 0.448 20 T N -1.125 113.181 114.554 -0.413 0.000 3.007 20 T HA -0.065 4.285 4.350 -0.000 0.000 0.270 20 T C 1.429 175.964 174.700 -0.275 0.000 1.107 20 T CA 1.486 63.360 62.100 -0.376 0.000 1.118 20 T CB -0.490 68.132 68.868 -0.410 0.000 0.889 20 T HN 0.527 nan 8.240 nan 0.000 0.506 21 Y N 0.723 121.004 120.300 -0.032 0.000 2.516 21 Y HA 0.267 4.817 4.550 -0.000 0.000 0.291 21 Y C 1.007 176.906 175.900 -0.002 0.000 1.131 21 Y CA -0.619 57.470 58.100 -0.018 0.000 1.281 21 Y CB -0.481 37.975 38.460 -0.006 0.000 1.013 21 Y HN 0.170 nan 8.280 nan 0.000 0.554 22 I N 0.699 121.322 120.570 0.088 0.000 2.618 22 I HA -0.199 3.971 4.170 -0.000 0.000 0.284 22 I C 0.082 176.242 176.117 0.072 0.000 1.146 22 I CA -0.151 61.196 61.300 0.077 0.000 1.425 22 I CB 0.103 38.121 38.000 0.029 0.000 1.383 22 I HN 0.124 nan 8.210 nan 0.000 0.562 23 Y N 6.009 126.310 120.300 0.002 0.000 2.754 23 Y HA 0.253 4.803 4.550 -0.000 0.000 0.349 23 Y C 1.099 176.980 175.900 -0.033 0.000 1.179 23 Y CA 1.109 59.203 58.100 -0.010 0.000 1.538 23 Y CB -0.039 38.419 38.460 -0.002 0.000 1.200 23 Y HN 0.811 nan 8.280 nan 0.000 0.522 24 G N 5.066 113.753 108.800 -0.189 0.000 2.318 24 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.172 24 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.172 24 G C -0.412 174.339 174.900 -0.248 0.000 1.002 24 G CA -0.146 44.862 45.100 -0.152 0.000 0.697 24 G HN 0.568 nan 8.290 nan 0.000 0.483 25 I N 1.357 121.787 120.570 -0.233 0.000 2.418 25 I HA 0.672 4.842 4.170 -0.000 0.000 0.287 25 I C 0.660 176.634 176.117 -0.238 0.000 1.008 25 I CA -0.458 60.678 61.300 -0.272 0.000 1.104 25 I CB 1.820 39.684 38.000 -0.228 0.000 1.264 25 I HN 0.187 nan 8.210 nan 0.000 0.438 26 G N 4.449 113.100 108.800 -0.248 0.000 3.086 26 G HA2 0.405 4.365 3.960 -0.000 0.000 0.282 26 G HA3 0.405 4.365 3.960 -0.000 0.000 0.282 26 G C -0.954 173.842 174.900 -0.173 0.000 1.343 26 G CA -0.692 44.295 45.100 -0.187 0.000 0.895 26 G HN 0.405 nan 8.290 nan 0.000 0.557 27 K N 0.817 121.143 120.400 -0.124 0.000 2.110 27 K HA 0.449 4.769 4.320 -0.000 0.000 0.260 27 K C 0.407 176.958 176.600 -0.081 0.000 1.126 27 K CA 0.730 56.960 56.287 -0.096 0.000 1.005 27 K CB 0.325 32.784 32.500 -0.067 0.000 1.336 27 K HN 0.709 nan 8.250 nan 0.000 0.369 28 A N 2.344 125.104 122.820 -0.099 0.000 2.425 28 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 28 A C 1.322 178.831 177.584 -0.125 0.000 2.870 28 A CA -0.374 51.625 52.037 -0.063 0.000 1.554 28 A CB -0.229 18.747 19.000 -0.039 0.000 0.261 28 A HN 0.556 nan 8.150 nan 0.000 0.535 29 R N 0.201 120.513 120.500 -0.314 0.000 2.156 29 R HA 0.312 4.652 4.340 -0.000 0.000 0.207 29 R C 2.325 178.402 176.300 -0.371 0.000 1.040 29 R CA 1.013 56.711 56.100 -0.671 0.000 1.013 29 R CB -0.023 29.685 30.300 -0.986 0.000 0.931 29 R HN 0.520 nan 8.270 nan 0.000 0.465 30 A N 1.310 123.994 122.820 -0.226 0.000 1.897 30 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 30 A C 1.855 179.412 177.584 -0.045 0.000 1.181 30 A CA 1.228 53.191 52.037 -0.123 0.000 0.620 30 A CB -0.073 18.850 19.000 -0.128 0.000 0.821 30 A HN -0.001 nan 8.150 nan 0.000 0.443 31 K N 0.059 120.435 120.400 -0.039 0.000 2.057 31 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 31 K C 2.006 178.643 176.600 0.061 0.000 1.049 31 K CA 1.439 57.729 56.287 0.006 0.000 0.931 31 K CB -0.142 32.360 32.500 0.003 0.000 0.714 31 K HN 0.536 nan 8.250 nan 0.000 0.440 32 E N -0.368 119.899 120.200 0.111 0.000 2.208 32 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 32 E C 1.603 178.399 176.600 0.326 0.000 0.988 32 E CA 0.790 57.334 56.400 0.240 0.000 0.828 32 E CB 0.140 30.093 29.700 0.421 0.000 0.763 32 E HN 0.274 nan 8.360 nan 0.000 0.478 33 A N 0.581 123.572 122.820 0.285 0.000 1.970 33 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 33 A C 2.182 179.883 177.584 0.195 0.000 1.170 33 A CA 0.496 52.792 52.037 0.432 0.000 0.645 33 A CB -0.300 18.874 19.000 0.290 0.000 0.816 33 A HN 0.205 nan 8.150 nan 0.000 0.447 34 L N -1.178 120.096 121.223 0.084 0.000 2.095 34 L HA -0.099 4.241 4.340 -0.000 0.000 0.204 34 L C 2.594 179.449 176.870 -0.024 0.000 1.080 34 L CA 1.535 56.383 54.840 0.012 0.000 0.759 34 L CB -0.266 41.796 42.059 0.005 0.000 0.914 34 L HN 0.392 nan 8.230 nan 0.000 0.439 35 E N 0.405 120.606 120.200 0.002 0.000 2.072 35 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 35 E C 2.150 178.718 176.600 -0.052 0.000 0.985 35 E CA 1.382 57.775 56.400 -0.011 0.000 0.801 35 E CB 0.107 29.819 29.700 0.020 0.000 0.750 35 E HN 0.167 nan 8.360 nan 0.000 0.452 36 K N -1.057 119.294 120.400 -0.082 0.000 2.098 36 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 36 K C 2.135 178.556 176.600 -0.299 0.000 1.051 36 K CA 1.404 57.602 56.287 -0.148 0.000 0.957 36 K CB -0.195 32.258 32.500 -0.078 0.000 0.738 36 K HN 0.080 nan 8.250 nan 0.000 0.447 37 T N -0.788 113.460 114.554 -0.510 0.000 2.915 37 T HA 0.008 4.358 4.350 -0.000 0.000 0.269 37 T C 0.541 175.108 174.700 -0.221 0.000 1.071 37 T CA 1.288 63.087 62.100 -0.500 0.000 1.132 37 T CB -0.219 68.272 68.868 -0.628 0.000 0.878 37 T HN 0.572 nan 8.240 nan 0.000 0.479 38 G N 1.467 110.174 108.800 -0.155 0.000 2.842 38 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.242 38 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.242 38 G C -0.307 174.556 174.900 -0.061 0.000 1.135 38 G CA -0.100 44.947 45.100 -0.088 0.000 1.048 38 G HN 0.798 nan 8.290 nan 0.000 0.530 39 I N -2.496 118.043 120.570 -0.051 0.000 2.802 39 I HA 0.539 4.709 4.170 -0.000 0.000 0.298 39 I C -0.082 176.021 176.117 -0.024 0.000 1.176 39 I CA -1.473 59.808 61.300 -0.032 0.000 1.025 39 I CB 2.153 40.137 38.000 -0.026 0.000 1.243 39 I HN 0.118 nan 8.210 nan 0.000 0.424 40 N N 4.789 123.479 118.700 -0.018 0.000 2.452 40 N HA 0.222 4.962 4.740 -0.000 0.000 0.266 40 N C -2.094 173.408 175.510 -0.013 0.000 1.175 40 N CA -1.296 51.746 53.050 -0.014 0.000 0.945 40 N CB 1.027 39.508 38.487 -0.011 0.000 1.063 40 N HN 0.419 nan 8.380 nan 0.000 0.472 41 P HA 0.087 nan 4.420 nan 0.000 0.246 41 P C -0.589 176.703 177.300 -0.013 0.000 1.675 41 P CA 0.254 63.346 63.100 -0.014 0.000 0.908 41 P CB 0.059 31.750 31.700 -0.014 0.000 1.890 42 A N -1.222 121.591 122.820 -0.011 0.000 2.533 42 A HA 0.103 4.423 4.320 -0.000 0.000 0.180 42 A C 0.763 178.343 177.584 -0.006 0.000 1.566 42 A CA -0.011 52.021 52.037 -0.008 0.000 1.153 42 A CB -0.498 18.498 19.000 -0.006 0.000 1.462 42 A HN 0.263 nan 8.150 nan 0.000 0.523 43 T N 0.539 115.090 114.554 -0.006 0.000 2.751 43 T HA 0.424 4.774 4.350 -0.000 0.000 0.279 43 T C 0.175 174.874 174.700 -0.001 0.000 0.941 43 T CA -0.087 62.011 62.100 -0.003 0.000 1.192 43 T CB 0.283 69.149 68.868 -0.004 0.000 0.883 43 T HN 0.303 nan 8.240 nan 0.000 0.534 44 R N 2.387 122.888 120.500 0.002 0.000 2.707 44 R HA 0.332 4.672 4.340 -0.000 0.000 0.270 44 R C 1.519 177.824 176.300 0.009 0.000 1.083 44 R CA -0.376 55.728 56.100 0.006 0.000 1.182 44 R CB 0.143 30.449 30.300 0.009 0.000 1.084 44 R HN 0.498 nan 8.270 nan 0.000 0.528 45 V N 3.233 123.155 119.914 0.014 0.000 2.469 45 V HA -0.313 3.807 4.120 -0.000 0.000 0.251 45 V C 1.921 178.024 176.094 0.014 0.000 1.064 45 V CA 2.201 64.511 62.300 0.016 0.000 1.066 45 V CB -0.660 31.178 31.823 0.024 0.000 0.667 45 V HN 0.766 nan 8.190 nan 0.000 0.461 46 K N 1.299 121.707 120.400 0.013 0.000 2.097 46 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 46 K C 1.138 177.743 176.600 0.009 0.000 1.049 46 K CA 1.792 58.086 56.287 0.011 0.000 0.933 46 K CB -0.496 32.010 32.500 0.011 0.000 0.717 46 K HN 0.675 nan 8.250 nan 0.000 0.442 47 D N 0.851 121.255 120.400 0.007 0.000 2.388 47 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 47 D C 0.141 176.444 176.300 0.005 0.000 1.133 47 D CA -0.240 53.763 54.000 0.005 0.000 0.831 47 D CB 0.022 40.825 40.800 0.004 0.000 0.962 47 D HN 0.125 nan 8.370 nan 0.000 0.502 48 L N 1.667 122.894 121.223 0.007 0.000 2.264 48 L HA 0.197 4.537 4.340 -0.000 0.000 0.289 48 L C -0.107 176.768 176.870 0.008 0.000 1.044 48 L CA -0.209 54.635 54.840 0.007 0.000 0.807 48 L CB 1.345 43.410 42.059 0.009 0.000 1.192 48 L HN -0.174 nan 8.230 nan 0.000 0.425 49 T N 2.821 117.379 114.554 0.006 0.000 2.916 49 T HA 0.008 4.358 4.350 -0.000 0.000 0.303 49 T C 0.990 175.695 174.700 0.009 0.000 1.025 49 T CA -0.332 61.772 62.100 0.007 0.000 1.142 49 T CB 1.095 69.966 68.868 0.005 0.000 0.947 49 T HN 0.563 nan 8.240 nan 0.000 0.544 50 E N 1.693 121.899 120.200 0.010 0.000 2.409 50 E HA 0.000 4.350 4.350 -0.000 0.000 0.198 50 E C 2.068 178.676 176.600 0.013 0.000 1.024 50 E CA 0.638 57.045 56.400 0.012 0.000 0.861 50 E CB -0.189 29.518 29.700 0.012 0.000 0.788 50 E HN 0.746 nan 8.360 nan 0.000 0.521 51 A N 0.305 123.131 122.820 0.011 0.000 2.021 51 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 51 A C 1.748 179.339 177.584 0.012 0.000 1.163 51 A CA 0.820 52.864 52.037 0.011 0.000 0.676 51 A CB -0.049 18.956 19.000 0.008 0.000 0.818 51 A HN 0.156 nan 8.150 nan 0.000 0.453 52 E N -0.289 119.917 120.200 0.010 0.000 2.170 52 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 52 E C 1.823 178.434 176.600 0.019 0.000 0.981 52 E CA 0.794 57.200 56.400 0.010 0.000 0.830 52 E CB -0.109 29.594 29.700 0.005 0.000 0.775 52 E HN 0.358 nan 8.360 nan 0.000 0.470 53 V N 1.291 121.217 119.914 0.021 0.000 2.324 53 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 53 V C 2.362 178.479 176.094 0.037 0.000 1.060 53 V CA 1.435 63.752 62.300 0.029 0.000 1.042 53 V CB -0.540 31.298 31.823 0.025 0.000 0.650 53 V HN 0.141 nan 8.190 nan 0.000 0.450 54 V N 0.447 120.380 119.914 0.031 0.000 2.324 54 V HA -0.332 3.788 4.120 -0.000 0.000 0.250 54 V C 2.589 178.711 176.094 0.047 0.000 1.060 54 V CA 2.517 64.838 62.300 0.035 0.000 1.042 54 V CB -0.905 30.934 31.823 0.026 0.000 0.650 54 V HN 0.559 nan 8.190 nan 0.000 0.450 55 R N 0.186 120.712 120.500 0.043 0.000 2.066 55 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 55 R C 2.271 178.629 176.300 0.096 0.000 1.131 55 R CA 1.437 57.568 56.100 0.052 0.000 0.955 55 R CB -0.542 29.770 30.300 0.020 0.000 0.851 55 R HN 0.418 nan 8.270 nan 0.000 0.432 56 L N 0.351 121.628 121.223 0.090 0.000 2.093 56 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 56 L C 2.849 179.820 176.870 0.169 0.000 1.085 56 L CA 1.108 56.036 54.840 0.147 0.000 0.755 56 L CB -0.592 41.525 42.059 0.096 0.000 0.904 56 L HN 0.173 nan 8.230 nan 0.000 0.435 57 R N 1.063 121.626 120.500 0.104 0.000 2.066 57 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 57 R C 2.028 178.376 176.300 0.081 0.000 1.131 57 R CA 1.655 57.803 56.100 0.079 0.000 0.955 57 R CB -0.063 30.269 30.300 0.054 0.000 0.851 57 R HN 0.430 nan 8.270 nan 0.000 0.432 58 E N -0.921 119.335 120.200 0.092 0.000 2.274 58 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 58 E C 1.448 178.120 176.600 0.120 0.000 0.996 58 E CA 0.903 57.354 56.400 0.085 0.000 0.840 58 E CB -0.061 29.684 29.700 0.075 0.000 0.772 58 E HN 0.394 nan 8.360 nan 0.000 0.491 59 Y N 0.575 120.896 120.300 0.036 0.000 2.163 59 Y HA -0.142 4.408 4.550 -0.000 0.000 0.288 59 Y C 2.049 177.991 175.900 0.071 0.000 1.112 59 Y CA 1.032 59.159 58.100 0.046 0.000 1.104 59 Y CB -0.454 38.033 38.460 0.045 0.000 1.016 59 Y HN -0.218 nan 8.280 nan 0.000 0.497 60 V N 1.303 121.109 119.914 -0.180 0.000 2.343 60 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 60 V C 2.389 178.423 176.094 -0.100 0.000 1.051 60 V CA 2.130 64.289 62.300 -0.235 0.000 1.036 60 V CB -0.678 31.140 31.823 -0.008 0.000 0.654 60 V HN 0.418 nan 8.190 nan 0.000 0.451 61 E N 0.465 120.644 120.200 -0.035 0.000 2.086 61 E HA -0.283 4.067 4.350 -0.000 0.000 0.200 61 E C 2.048 178.640 176.600 -0.013 0.000 1.012 61 E CA 1.948 58.345 56.400 -0.004 0.000 0.812 61 E CB -0.265 29.441 29.700 0.010 0.000 0.743 61 E HN 0.599 nan 8.360 nan 0.000 0.453 62 N N -0.578 118.095 118.700 -0.045 0.000 2.409 62 N HA -0.054 4.686 4.740 -0.000 0.000 0.174 62 N C 1.554 177.010 175.510 -0.091 0.000 1.037 62 N CA 0.924 53.945 53.050 -0.048 0.000 0.898 62 N CB 0.052 38.520 38.487 -0.032 0.000 1.010 62 N HN -0.063 nan 8.380 nan 0.000 0.445 63 T N -0.474 113.978 114.554 -0.170 0.000 3.035 63 T HA 0.018 4.368 4.350 -0.000 0.000 0.268 63 T C -0.373 174.198 174.700 -0.215 0.000 1.109 63 T CA 0.598 62.550 62.100 -0.246 0.000 1.119 63 T CB 0.028 68.623 68.868 -0.455 0.000 0.900 63 T HN 0.181 nan 8.240 nan 0.000 0.503 64 W N 0.524 121.727 121.300 -0.161 0.000 3.038 64 W HA 0.559 5.219 4.660 -0.000 0.000 0.347 64 W C -1.210 175.272 176.519 -0.061 0.000 1.219 64 W CA -1.090 56.195 57.345 -0.099 0.000 1.142 64 W CB 1.780 31.178 29.460 -0.104 0.000 1.484 64 W HN -0.271 nan 8.180 nan 0.000 0.586 65 K N 2.319 122.960 120.400 0.402 0.000 2.450 65 K HA 0.575 4.894 4.320 -0.000 0.000 0.257 65 K C -0.514 176.198 176.600 0.188 0.000 0.953 65 K CA -0.058 56.357 56.287 0.213 0.000 0.844 65 K CB 0.960 33.554 32.500 0.157 0.000 1.103 65 K HN 0.305 nan 8.250 nan 0.000 0.429 66 L N 0.450 121.750 121.223 0.128 0.000 2.307 66 L HA 0.433 4.773 4.340 -0.000 0.000 0.252 66 L C 1.621 178.565 176.870 0.124 0.000 1.191 66 L CA -1.083 53.830 54.840 0.123 0.000 1.206 66 L CB -0.087 42.014 42.059 0.069 0.000 1.687 66 L HN 0.605 nan 8.230 nan 0.000 0.520 67 E N 0.639 120.941 120.200 0.170 0.000 2.675 67 E HA -0.385 3.965 4.350 -0.000 0.000 0.244 67 E C 1.605 178.208 176.600 0.005 0.000 0.956 67 E CA 2.792 59.254 56.400 0.104 0.000 1.237 67 E CB -0.775 28.976 29.700 0.085 0.000 1.217 67 E HN 0.845 nan 8.360 nan 0.000 0.503 68 G N 0.111 108.919 108.800 0.013 0.000 2.808 68 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.225 68 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.225 68 G C 1.390 176.274 174.900 -0.027 0.000 1.210 68 G CA 1.454 46.550 45.100 -0.007 0.000 0.777 68 G HN 0.575 nan 8.290 nan 0.000 0.640 69 E N -0.658 119.536 120.200 -0.010 0.000 2.526 69 E HA 0.335 4.685 4.350 -0.000 0.000 0.208 69 E C 2.212 178.803 176.600 -0.016 0.000 0.997 69 E CA -0.363 56.027 56.400 -0.017 0.000 0.961 69 E CB 0.214 29.915 29.700 0.001 0.000 1.030 69 E HN 0.433 nan 8.360 nan 0.000 0.483 70 L N 0.441 121.661 121.223 -0.005 0.000 2.023 70 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 70 L C 2.357 179.144 176.870 -0.138 0.000 1.073 70 L CA 1.155 56.024 54.840 0.048 0.000 0.745 70 L CB -0.004 42.220 42.059 0.275 0.000 0.900 70 L HN 0.072 nan 8.230 nan 0.000 0.435 71 R N -0.552 119.672 120.500 -0.462 0.000 2.148 71 R HA -0.091 4.249 4.340 -0.000 0.000 0.227 71 R C 2.168 178.321 176.300 -0.244 0.000 1.103 71 R CA 1.039 56.800 56.100 -0.565 0.000 0.983 71 R CB -0.328 29.580 30.300 -0.653 0.000 0.874 71 R HN 0.424 nan 8.270 nan 0.000 0.451 72 A N 1.093 123.818 122.820 -0.159 0.000 2.014 72 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 72 A C 2.048 179.597 177.584 -0.060 0.000 1.163 72 A CA 1.001 52.983 52.037 -0.091 0.000 0.652 72 A CB -0.210 18.752 19.000 -0.064 0.000 0.808 72 A HN 0.211 nan 8.150 nan 0.000 0.449 73 E N 0.580 120.754 120.200 -0.045 0.000 2.106 73 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 73 E C 1.916 178.506 176.600 -0.016 0.000 0.984 73 E CA 1.601 57.994 56.400 -0.013 0.000 0.806 73 E CB -0.210 29.501 29.700 0.019 0.000 0.750 73 E HN 0.325 nan 8.360 nan 0.000 0.458 74 V N 1.429 121.323 119.914 -0.033 0.000 2.427 74 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 74 V C 2.603 178.661 176.094 -0.060 0.000 1.051 74 V CA 1.761 64.041 62.300 -0.034 0.000 1.048 74 V CB -0.833 30.971 31.823 -0.032 0.000 0.666 74 V HN 0.349 nan 8.190 nan 0.000 0.456 75 A N -0.250 122.527 122.820 -0.073 0.000 1.970 75 A HA 0.193 4.513 4.320 -0.000 0.000 0.216 75 A C 2.288 179.845 177.584 -0.046 0.000 1.170 75 A CA 1.389 53.386 52.037 -0.067 0.000 0.645 75 A CB -0.426 18.531 19.000 -0.072 0.000 0.816 75 A HN 0.525 nan 8.150 nan 0.000 0.447 76 A N 0.766 123.565 122.820 -0.036 0.000 2.072 76 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 76 A C 1.856 179.431 177.584 -0.015 0.000 1.156 76 A CA 1.344 53.367 52.037 -0.023 0.000 0.701 76 A CB -0.430 18.559 19.000 -0.018 0.000 0.816 76 A HN 0.723 nan 8.150 nan 0.000 0.458 77 N N -0.135 118.556 118.700 -0.015 0.000 2.415 77 N HA 0.026 4.766 4.740 -0.000 0.000 0.174 77 N C 1.530 177.035 175.510 -0.008 0.000 1.048 77 N CA 0.634 53.681 53.050 -0.005 0.000 0.895 77 N CB -0.230 38.260 38.487 0.005 0.000 1.036 77 N HN 0.427 nan 8.380 nan 0.000 0.449 78 I N 1.040 121.591 120.570 -0.031 0.000 2.202 78 I HA -0.130 4.040 4.170 -0.000 0.000 0.242 78 I C 2.432 178.538 176.117 -0.017 0.000 1.091 78 I CA 0.931 62.205 61.300 -0.043 0.000 1.368 78 I CB -0.120 37.811 38.000 -0.114 0.000 1.058 78 I HN 0.020 nan 8.210 nan 0.000 0.410 79 K N 1.113 121.501 120.400 -0.020 0.000 2.504 79 K HA -0.119 4.201 4.320 -0.000 0.000 0.195 79 K C 2.020 178.619 176.600 -0.002 0.000 1.036 79 K CA 0.569 56.850 56.287 -0.010 0.000 0.984 79 K CB -0.109 32.382 32.500 -0.015 0.000 0.788 79 K HN 0.344 nan 8.250 nan 0.000 0.488 80 R N 0.961 121.461 120.500 0.000 0.000 2.093 80 R HA -0.020 4.320 4.340 -0.000 0.000 0.224 80 R C 1.706 178.014 176.300 0.014 0.000 1.101 80 R CA 0.926 57.030 56.100 0.006 0.000 0.979 80 R CB 0.016 30.320 30.300 0.006 0.000 0.877 80 R HN 0.131 nan 8.270 nan 0.000 0.441 81 L N -1.621 119.614 121.223 0.020 0.000 2.731 81 L HA 0.244 4.584 4.340 -0.000 0.000 0.240 81 L C 1.797 178.686 176.870 0.032 0.000 1.120 81 L CA 0.178 55.036 54.840 0.030 0.000 0.913 81 L CB -0.144 41.941 42.059 0.043 0.000 1.213 81 L HN 0.123 nan 8.230 nan 0.000 0.515 82 M N 0.927 120.543 119.600 0.027 0.000 2.388 82 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 82 M C 1.108 177.416 176.300 0.013 0.000 1.088 82 M CA 1.519 56.835 55.300 0.027 0.000 1.134 82 M CB -0.142 32.475 32.600 0.029 0.000 1.384 82 M HN 0.262 nan 8.290 nan 0.000 0.447 83 D N 0.161 120.567 120.400 0.010 0.000 2.277 83 D HA 0.025 4.665 4.640 -0.000 0.000 0.209 83 D C 1.936 178.239 176.300 0.005 0.000 0.970 83 D CA 0.852 54.855 54.000 0.005 0.000 0.874 83 D CB 0.050 40.852 40.800 0.003 0.000 0.982 83 D HN 0.555 nan 8.370 nan 0.000 0.504 84 I N -2.618 117.957 120.570 0.009 0.000 2.193 84 I HA 0.227 4.397 4.170 -0.000 0.000 0.240 84 I C 1.057 177.180 176.117 0.010 0.000 1.084 84 I CA 1.023 62.329 61.300 0.010 0.000 1.365 84 I CB -0.288 37.720 38.000 0.014 0.000 1.064 84 I HN 0.064 nan 8.210 nan 0.000 0.410 85 G N 1.757 110.565 108.800 0.013 0.000 2.614 85 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.223 85 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.223 85 G C -0.313 174.601 174.900 0.023 0.000 1.171 85 G CA -0.372 44.733 45.100 0.009 0.000 0.938 85 G HN 0.885 nan 8.290 nan 0.000 0.561 86 C N -1.015 118.306 119.300 0.035 0.000 2.531 86 C HA 0.827 5.287 4.460 -0.000 0.000 0.369 86 C C 1.504 176.543 174.990 0.081 0.000 1.258 86 C CA -0.939 58.123 59.018 0.072 0.000 1.876 86 C CB 0.966 28.753 27.740 0.078 0.000 2.256 86 C HN 0.576 nan 8.230 nan 0.000 0.510 87 Y N 1.063 121.372 120.300 0.016 0.000 2.293 87 Y HA -0.010 4.540 4.550 -0.000 0.000 0.291 87 Y C 2.804 178.710 175.900 0.010 0.000 1.137 87 Y CA 2.443 60.549 58.100 0.010 0.000 1.202 87 Y CB -0.005 38.459 38.460 0.006 0.000 0.990 87 Y HN 0.827 nan 8.280 nan 0.000 0.537 88 R N -1.257 119.349 120.500 0.176 0.000 2.276 88 R HA 0.168 4.508 4.340 -0.000 0.000 0.196 88 R C 2.080 178.449 176.300 0.114 0.000 0.961 88 R CA 1.015 57.193 56.100 0.129 0.000 1.024 88 R CB -0.642 29.744 30.300 0.144 0.000 0.940 88 R HN 0.188 nan 8.270 nan 0.000 0.480 89 G N 1.203 110.052 108.800 0.081 0.000 2.426 89 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.214 89 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.214 89 G C 1.360 176.278 174.900 0.029 0.000 1.156 89 G CA 0.120 45.263 45.100 0.072 0.000 0.802 89 G HN 0.195 nan 8.290 nan 0.000 0.534 90 L N -0.057 121.142 121.223 -0.040 0.000 2.275 90 L HA 0.090 4.430 4.340 -0.000 0.000 0.215 90 L C 3.005 179.821 176.870 -0.089 0.000 1.119 90 L CA 0.393 55.180 54.840 -0.087 0.000 0.790 90 L CB -0.062 41.888 42.059 -0.181 0.000 0.919 90 L HN 0.047 nan 8.230 nan 0.000 0.443 91 R N -1.068 119.377 120.500 -0.092 0.000 2.080 91 R HA -0.020 4.320 4.340 -0.000 0.000 0.222 91 R C 2.027 178.243 176.300 -0.140 0.000 1.107 91 R CA 0.907 56.929 56.100 -0.130 0.000 0.980 91 R CB -0.365 29.840 30.300 -0.160 0.000 0.879 91 R HN 0.440 nan 8.270 nan 0.000 0.439 92 H N -0.131 118.935 119.070 -0.006 0.000 2.529 92 H HA 0.075 4.631 4.556 -0.000 0.000 0.277 92 H C 1.970 177.294 175.328 -0.008 0.000 0.999 92 H CA 0.542 56.589 56.048 -0.000 0.000 1.256 92 H CB 0.240 30.006 29.762 0.007 0.000 1.402 92 H HN 0.104 nan 8.280 nan 0.000 0.566 93 R N 0.685 121.234 120.500 0.082 0.000 2.081 93 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 93 R C 1.182 177.494 176.300 0.020 0.000 1.131 93 R CA 1.121 57.245 56.100 0.039 0.000 0.960 93 R CB 0.337 30.641 30.300 0.007 0.000 0.856 93 R HN 0.064 nan 8.270 nan 0.000 0.436 94 R N -1.021 119.481 120.500 0.003 0.000 2.472 94 R HA 0.180 4.520 4.340 -0.000 0.000 0.279 94 R C -0.071 176.228 176.300 -0.002 0.000 0.953 94 R CA 0.592 56.690 56.100 -0.005 0.000 1.088 94 R CB 1.127 31.416 30.300 -0.019 0.000 1.197 94 R HN 0.387 nan 8.270 nan 0.000 0.536 95 G N 2.207 111.024 108.800 0.029 0.000 2.462 95 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.283 95 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.283 95 G C -0.365 174.525 174.900 -0.016 0.000 1.043 95 G CA 0.227 45.344 45.100 0.029 0.000 1.300 95 G HN 0.283 nan 8.290 nan 0.000 0.518 96 L N -1.213 119.967 121.223 -0.071 0.000 2.506 96 L HA 0.775 5.115 4.340 -0.000 0.000 0.257 96 L C -2.496 174.278 176.870 -0.160 0.000 0.964 96 L CA -2.863 51.925 54.840 -0.086 0.000 0.836 96 L CB 1.939 43.957 42.059 -0.068 0.000 1.384 96 L HN -0.032 nan 8.230 nan 0.000 0.410 97 P HA -0.030 nan 4.420 nan 0.000 0.256 97 P C 0.801 178.018 177.300 -0.139 0.000 1.173 97 P CA 0.047 63.086 63.100 -0.102 0.000 0.768 97 P CB 0.946 32.622 31.700 -0.040 0.000 0.758 98 V N 4.869 124.649 119.914 -0.222 0.000 2.591 98 V HA -0.111 4.009 4.120 -0.000 0.000 0.249 98 V C 2.425 178.506 176.094 -0.023 0.000 1.053 98 V CA 1.574 63.755 62.300 -0.198 0.000 1.068 98 V CB -0.865 30.772 31.823 -0.310 0.000 0.689 98 V HN 0.506 nan 8.190 nan 0.000 0.462 99 R N 0.104 120.604 120.500 0.000 0.000 2.299 99 R HA 0.194 4.534 4.340 -0.000 0.000 0.197 99 R C 1.288 177.599 176.300 0.018 0.000 0.971 99 R CA 0.662 56.776 56.100 0.023 0.000 1.030 99 R CB 0.139 30.456 30.300 0.028 0.000 0.932 99 R HN 0.578 nan 8.270 nan 0.000 0.477 100 G N 1.382 110.190 108.800 0.013 0.000 2.370 100 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.268 100 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.268 100 G C 0.119 175.025 174.900 0.011 0.000 1.122 100 G CA -0.004 45.108 45.100 0.020 0.000 0.963 100 G HN 0.249 nan 8.290 nan 0.000 0.500 101 Q N -0.638 119.166 119.800 0.006 0.000 1.911 101 Q HA 0.333 4.673 4.340 -0.000 0.000 0.202 101 Q C 2.541 178.544 176.000 0.006 0.000 0.976 101 Q CA 2.117 57.924 55.803 0.005 0.000 0.845 101 Q CB -0.077 28.664 28.738 0.004 0.000 0.903 101 Q HN 0.555 nan 8.270 nan 0.000 0.437 102 R N -1.717 118.785 120.500 0.004 0.000 2.580 102 R HA 0.106 4.446 4.340 -0.000 0.000 0.169 102 R C 0.517 176.821 176.300 0.005 0.000 1.399 102 R CA 2.229 58.332 56.100 0.005 0.000 1.206 102 R CB -0.073 30.229 30.300 0.003 0.000 1.215 102 R HN 0.442 nan 8.270 nan 0.000 0.486 103 T N -2.739 111.816 114.554 0.001 0.000 8.834 103 T HA -0.290 4.060 4.350 -0.000 0.000 0.323 103 T C 1.274 175.973 174.700 -0.001 0.000 2.005 103 T CA 1.817 63.915 62.100 -0.002 0.000 3.227 103 T CB -1.633 67.234 68.868 -0.001 0.000 1.982 103 T HN 0.436 nan 8.240 nan 0.000 0.952 104 R N 2.590 123.092 120.500 0.002 0.000 2.070 104 R HA 0.155 4.495 4.340 -0.000 0.000 0.227 104 R C 1.100 177.400 176.300 0.001 0.000 1.147 104 R CA 1.979 58.080 56.100 0.002 0.000 0.924 104 R CB -0.236 30.066 30.300 0.003 0.000 0.827 104 R HN 0.840 nan 8.270 nan 0.000 0.431 105 T N -2.794 111.761 114.554 0.001 0.000 2.804 105 T HA 0.300 4.650 4.350 -0.000 0.000 0.290 105 T C -0.622 174.079 174.700 0.001 0.000 1.099 105 T CA -0.837 61.263 62.100 0.001 0.000 1.011 105 T CB 1.374 70.243 68.868 0.001 0.000 1.291 105 T HN 0.364 nan 8.240 nan 0.000 0.523 106 N N 0.118 118.819 118.700 0.002 0.000 2.708 106 N HA -0.124 4.616 4.740 -0.000 0.000 0.255 106 N C -0.251 175.260 175.510 0.003 0.000 1.046 106 N CA 0.858 53.909 53.050 0.003 0.000 0.715 106 N CB -1.357 37.131 38.487 0.003 0.000 0.895 106 N HN 1.197 nan 8.380 nan 0.000 0.545 107 A N 0.521 123.343 122.820 0.002 0.000 3.106 107 A HA 0.314 4.634 4.320 -0.000 0.000 0.227 107 A C 0.825 178.411 177.584 0.004 0.000 0.920 107 A CA -0.464 51.574 52.037 0.002 0.000 1.088 107 A CB 0.537 19.535 19.000 -0.003 0.000 1.233 107 A HN 0.128 nan 8.150 nan 0.000 0.503 108 R N -0.292 120.212 120.500 0.006 0.000 2.426 108 R HA 0.146 4.486 4.340 -0.000 0.000 0.263 108 R C 1.094 177.402 176.300 0.013 0.000 0.961 108 R CA 0.577 56.682 56.100 0.008 0.000 1.086 108 R CB -0.615 29.688 30.300 0.007 0.000 1.186 108 R HN 0.423 nan 8.270 nan 0.000 0.537 109 T N -0.366 114.197 114.554 0.016 0.000 3.065 109 T HA 0.040 4.390 4.350 -0.000 0.000 0.252 109 T C 1.654 176.372 174.700 0.031 0.000 1.099 109 T CA 0.600 62.713 62.100 0.022 0.000 1.063 109 T CB 0.218 69.099 68.868 0.022 0.000 0.948 109 T HN 0.172 nan 8.240 nan 0.000 0.506 110 R N 0.610 121.128 120.500 0.031 0.000 2.087 110 R HA 0.330 4.670 4.340 -0.000 0.000 0.213 110 R C 2.183 178.505 176.300 0.038 0.000 1.137 110 R CA 1.175 57.302 56.100 0.045 0.000 1.022 110 R CB -0.165 30.157 30.300 0.037 0.000 0.920 110 R HN 0.118 nan 8.270 nan 0.000 0.451 111 K N -0.371 120.042 120.400 0.023 0.000 2.057 111 K HA 0.111 4.431 4.320 -0.000 0.000 0.207 111 K C 1.041 177.651 176.600 0.018 0.000 1.049 111 K CA 1.335 57.632 56.287 0.018 0.000 0.931 111 K CB -0.131 32.374 32.500 0.009 0.000 0.714 111 K HN 0.474 nan 8.250 nan 0.000 0.440 112 G N 0.520 109.330 108.800 0.016 0.000 3.050 112 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.234 112 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.234 112 G C -2.321 172.585 174.900 0.010 0.000 1.521 112 G CA -0.303 44.806 45.100 0.014 0.000 1.090 112 G HN 0.237 nan 8.290 nan 0.000 0.556 113 P HA 0.535 nan 4.420 nan 0.000 0.277 113 P C -0.318 176.985 177.300 0.005 0.000 1.240 113 P CA -0.281 62.822 63.100 0.006 0.000 0.798 113 P CB 0.712 32.415 31.700 0.005 0.000 0.979 114 R N 1.285 121.787 120.500 0.004 0.000 2.490 114 R HA 0.298 4.638 4.340 -0.000 0.000 0.280 114 R C 0.324 176.625 176.300 0.002 0.000 1.077 114 R CA -0.104 55.998 56.100 0.003 0.000 1.065 114 R CB 0.577 30.878 30.300 0.002 0.000 1.003 114 R HN 0.397 nan 8.270 nan 0.000 0.470 115 K N 1.876 122.277 120.400 0.002 0.000 2.575 115 K HA 0.142 4.462 4.320 -0.000 0.000 0.236 115 K C -0.762 175.838 176.600 0.001 0.000 0.976 115 K CA -0.374 55.913 56.287 0.001 0.000 0.985 115 K CB 1.698 34.199 32.500 0.001 0.000 1.198 115 K HN 0.635 nan 8.250 nan 0.000 0.464 116 T N -1.011 113.543 114.554 0.001 0.000 2.907 116 T HA 0.294 4.644 4.350 -0.000 0.000 0.298 116 T C 0.876 175.576 174.700 0.000 0.000 1.017 116 T CA -0.718 61.382 62.100 0.000 0.000 1.118 116 T CB 1.157 70.025 68.868 0.000 0.000 0.948 116 T HN 0.072 nan 8.240 nan 0.000 0.531 117 V N 1.702 121.616 119.914 -0.000 0.000 5.707 117 V HA 0.817 4.937 4.120 -0.000 0.000 0.154 117 V C 1.333 177.427 176.094 -0.000 0.000 1.079 117 V CA 0.108 62.408 62.300 -0.000 0.000 1.339 117 V CB -0.172 31.651 31.823 -0.001 0.000 2.372 117 V HN 1.096 nan 8.190 nan 0.000 0.319 118 A N -1.206 121.614 122.820 -0.000 0.000 1.877 118 A HA 0.816 5.136 4.320 -0.000 0.000 0.177 118 A C 0.636 178.220 177.584 -0.000 0.000 1.684 118 A CA 0.560 52.597 52.037 -0.000 0.000 1.774 118 A CB 0.430 19.429 19.000 -0.000 0.000 1.732 118 A HN 2.248 nan 8.150 nan 0.000 0.909 119 G N -0.508 108.291 108.800 -0.000 0.000 2.402 119 G HA2 0.290 4.250 3.960 -0.000 0.000 0.666 119 G HA3 0.290 4.250 3.960 -0.000 0.000 0.666 119 G C -0.762 174.138 174.900 -0.000 0.000 1.402 119 G CA -0.053 45.047 45.100 -0.000 0.000 0.920 119 G HN 0.597 nan 8.290 nan 0.000 0.651 120 K N 0.097 120.497 120.400 -0.000 0.000 2.168 120 K HA 0.543 4.863 4.320 -0.000 0.000 0.258 120 K C 0.076 176.676 176.600 0.000 0.000 1.010 120 K CA -0.321 55.966 56.287 0.000 0.000 0.929 120 K CB 0.487 32.987 32.500 0.000 0.000 0.998 120 K HN 0.380 nan 8.250 nan 0.000 0.479 121 K N 1.763 122.163 120.400 0.000 0.000 2.123 121 K HA 0.185 4.505 4.320 -0.000 0.000 0.248 121 K C -0.258 176.342 176.600 0.000 0.000 0.969 121 K CA -0.320 55.967 56.287 0.000 0.000 0.882 121 K CB 1.354 33.854 32.500 0.000 0.000 1.080 121 K HN 0.623 nan 8.250 nan 0.000 0.441 122 K N -1.302 119.099 120.400 0.000 0.000 3.596 122 K HA -0.234 4.086 4.320 -0.000 0.000 0.295 122 K C -0.682 175.918 176.600 0.000 0.000 1.230 122 K CA 1.447 57.734 56.287 0.000 0.000 1.029 122 K CB -1.118 31.383 32.500 0.000 0.000 1.303 122 K HN 0.676 nan 8.250 nan 0.000 0.442 123 A N 0.785 123.605 122.820 0.000 0.000 2.312 123 A HA 0.620 4.940 4.320 -0.000 0.000 0.328 123 A C -2.345 175.239 177.584 0.000 0.000 1.158 123 A CA -1.216 50.822 52.037 0.000 0.000 0.821 123 A CB 0.405 19.405 19.000 0.000 0.000 1.170 123 A HN 0.027 nan 8.150 nan 0.000 0.490 124 P HA 0.159 nan 4.420 nan 0.000 0.263 124 P C 0.325 177.625 177.300 0.001 0.000 1.195 124 P CA 0.154 63.255 63.100 0.001 0.000 0.762 124 P CB 0.403 32.103 31.700 0.001 0.000 0.799 125 R N 1.589 122.090 120.500 0.001 0.000 2.437 125 R HA 0.290 4.630 4.340 -0.000 0.000 0.257 125 R C 0.624 176.924 176.300 0.001 0.000 0.927 125 R CA -0.255 55.845 56.100 0.001 0.000 1.078 125 R CB 0.457 30.757 30.300 0.000 0.000 1.161 125 R HN 0.219 nan 8.270 nan 0.000 0.529 126 K N 0.000 120.400 120.400 0.001 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.287 56.287 0.001 0.000 0.838 126 K CB 0.000 32.500 32.500 0.001 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543