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 2b64_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 0.648 121.159 120.500 0.019 0.000 4.860 3 R HA 0.256 4.596 4.340 -0.000 0.000 0.191 3 R C -0.749 175.564 176.300 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 29.446 30.300 0.016 0.000 1.392 3 R HN 0.469 nan 8.270 nan 0.000 0.844 4 I N 1.743 122.328 120.570 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 0.172 61.489 61.300 0.028 0.000 1.379 4 I CB 0.233 38.251 38.000 0.031 0.000 1.460 4 I HN 0.496 nan 8.210 nan 0.000 0.601 5 A N 4.594 127.430 122.820 0.026 0.000 2.783 5 A HA 0.016 4.336 4.320 -0.000 0.000 0.292 5 A C 0.802 178.401 177.584 0.026 0.000 1.495 5 A CA 0.587 52.639 52.037 0.025 0.000 0.787 5 A CB -1.916 17.099 19.000 0.027 0.000 1.017 5 A HN 1.726 nan 8.150 nan 0.000 0.516 6 G N -3.191 105.623 108.800 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 0.050 174.967 174.900 0.028 0.000 1.285 6 G CA -0.157 44.958 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 0.429 4.549 4.120 -0.000 0.000 0.249 7 V C 0.060 176.176 176.094 0.038 0.000 1.021 7 V CA 0.292 62.608 62.300 0.027 0.000 1.203 7 V CB -0.025 31.810 31.823 0.020 0.000 1.136 7 V HN 0.624 nan 8.190 nan 0.000 0.474 8 E N 5.405 125.629 120.200 0.041 0.000 2.283 8 E HA 0.481 4.831 4.350 -0.000 0.000 0.258 8 E C -0.491 176.140 176.600 0.051 0.000 0.893 8 E CA -0.397 56.036 56.400 0.056 0.000 0.798 8 E CB 2.015 31.750 29.700 0.059 0.000 1.242 8 E HN 0.874 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 -2.315 173.841 176.117 0.065 0.000 1.489 9 I CA -1.725 59.605 61.300 0.049 0.000 0.906 9 I CB 0.497 38.517 38.000 0.033 0.000 1.702 9 I HN -0.002 nan 8.210 nan 0.000 0.548 10 P HA 0.078 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 0.209 63.399 63.100 0.150 0.000 0.780 10 P CB 1.479 33.360 31.700 0.302 0.000 0.789 11 R N 4.288 124.833 120.500 0.075 0.000 2.041 11 R HA 0.031 4.371 4.340 -0.000 0.000 0.221 11 R C 1.342 177.668 176.300 0.043 0.000 1.196 11 R CA 1.120 57.249 56.100 0.047 0.000 0.969 11 R CB -0.888 29.431 30.300 0.032 0.000 0.858 11 R HN 0.226 nan 8.270 nan 0.000 0.444 12 N N 1.257 119.983 118.700 0.044 0.000 2.441 12 N HA 0.031 4.771 4.740 -0.000 0.000 0.225 12 N C -1.115 174.421 175.510 0.043 0.000 1.208 12 N CA 0.305 53.377 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 -0.331 176.278 176.600 0.016 0.000 0.931 13 K CA -0.830 55.483 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 1.260 121.760 120.500 -0.000 0.000 2.734 14 R HA 0.062 4.402 4.340 -0.000 0.000 0.266 14 R C 0.742 177.025 176.300 -0.028 0.000 1.044 14 R CA -0.646 55.447 56.100 -0.011 0.000 1.128 14 R CB -0.099 30.193 30.300 -0.014 0.000 1.010 14 R HN 0.276 nan 8.270 nan 0.000 0.461 15 V N 1.647 121.548 119.914 -0.022 0.000 2.243 15 V HA -0.429 3.691 4.120 -0.000 0.000 0.258 15 V C 2.247 178.306 176.094 -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 2.038 178.238 176.300 -0.167 0.000 0.990 16 D CA 1.840 55.780 54.000 -0.100 0.000 0.827 16 D CB -0.936 39.817 40.800 -0.078 0.000 0.975 16 D HN 0.379 nan 8.370 nan 0.000 0.451 17 V N 1.622 121.446 119.914 -0.150 0.000 2.568 17 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 17 V C 2.792 178.659 176.094 -0.377 0.000 1.072 17 V CA 1.690 63.864 62.300 -0.209 0.000 1.084 17 V CB -0.948 30.823 31.823 -0.088 0.000 0.676 17 V HN 0.409 nan 8.190 nan 0.000 0.469 18 A N 1.451 124.132 122.820 -0.232 0.000 1.826 18 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 18 A C 1.919 179.314 177.584 -0.315 0.000 1.212 18 A CA 1.851 53.777 52.037 -0.185 0.000 0.605 18 A CB -0.638 18.340 19.000 -0.036 0.000 0.861 18 A HN 0.583 nan 8.150 nan 0.000 0.447 19 L N -1.272 119.827 121.223 -0.206 0.000 2.622 19 L HA 0.124 4.464 4.340 -0.000 0.000 0.233 19 L C 1.519 178.251 176.870 -0.231 0.000 1.156 19 L CA 1.705 56.451 54.840 -0.156 0.000 0.866 19 L CB -1.877 40.132 42.059 -0.084 0.000 0.980 19 L HN 0.129 nan 8.230 nan 0.000 0.448 20 T N -1.127 113.179 114.554 -0.413 0.000 3.007 20 T HA -0.065 4.285 4.350 -0.000 0.000 0.270 20 T C 1.430 175.965 174.700 -0.275 0.000 1.107 20 T CA 1.488 63.362 62.100 -0.376 0.000 1.118 20 T CB -0.489 68.133 68.868 -0.410 0.000 0.889 20 T HN 0.527 nan 8.240 nan 0.000 0.506 21 Y N 0.725 121.006 120.300 -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 -0.001 0.000 1.131 21 Y CA -0.619 57.471 58.100 -0.017 0.000 1.281 21 Y CB -0.481 37.975 38.460 -0.006 0.000 1.013 21 Y HN 0.169 nan 8.280 nan 0.000 0.554 22 I N 0.704 121.327 120.570 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 -0.147 61.199 61.300 0.078 0.000 1.425 22 I CB 0.101 38.119 38.000 0.029 0.000 1.383 22 I HN 0.124 nan 8.210 nan 0.000 0.562 23 Y N 6.013 126.315 120.300 0.002 0.000 2.754 23 Y HA 0.253 4.803 4.550 -0.000 0.000 0.349 23 Y C 1.100 176.980 175.900 -0.033 0.000 1.179 23 Y CA 1.110 59.204 58.100 -0.010 0.000 1.538 23 Y CB -0.039 38.421 38.460 -0.001 0.000 1.200 23 Y HN 0.811 nan 8.280 nan 0.000 0.522 24 G N 5.067 113.754 108.800 -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 -0.413 174.338 174.900 -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 1.354 121.784 120.570 -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 1.821 39.684 38.000 -0.228 0.000 1.264 25 I HN 0.186 nan 8.210 nan 0.000 0.438 26 G N 4.450 113.102 108.800 -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 -0.691 44.296 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 0.450 4.769 4.320 -0.000 0.000 0.260 27 K C 0.406 176.957 176.600 -0.081 0.000 1.126 27 K CA 0.729 56.959 56.287 -0.096 0.000 1.005 27 K CB 0.327 32.786 32.500 -0.067 0.000 1.336 27 K HN 0.709 nan 8.250 nan 0.000 0.369 28 A N 2.347 125.108 122.820 -0.099 0.000 2.425 28 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 28 A C 1.321 178.830 177.584 -0.125 0.000 2.870 28 A CA -0.374 51.625 52.037 -0.063 0.000 1.554 28 A CB -0.230 18.747 19.000 -0.039 0.000 0.261 28 A HN 0.557 nan 8.150 nan 0.000 0.535 29 R N 0.198 120.510 120.500 -0.314 0.000 2.156 29 R HA 0.313 4.653 4.340 -0.000 0.000 0.207 29 R C 2.325 178.402 176.300 -0.372 0.000 1.040 29 R CA 1.013 56.710 56.100 -0.671 0.000 1.013 29 R CB -0.023 29.685 30.300 -0.987 0.000 0.931 29 R HN 0.520 nan 8.270 nan 0.000 0.465 30 A N 1.311 123.995 122.820 -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 0.060 120.436 120.400 -0.039 0.000 2.057 31 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 31 K C 2.008 178.644 176.600 0.061 0.000 1.049 31 K CA 1.442 57.733 56.287 0.006 0.000 0.931 31 K CB -0.143 32.359 32.500 0.003 0.000 0.714 31 K HN 0.535 nan 8.250 nan 0.000 0.440 32 E N -0.366 119.901 120.200 0.111 0.000 2.208 32 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 32 E C 1.605 178.401 176.600 0.326 0.000 0.988 32 E CA 0.794 57.338 56.400 0.240 0.000 0.828 32 E CB 0.139 30.091 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 -0.038 4.282 4.320 -0.000 0.000 0.216 33 A C 2.183 179.884 177.584 0.195 0.000 1.170 33 A CA 0.498 52.794 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 -1.179 120.094 121.223 0.084 0.000 2.095 34 L HA -0.099 4.241 4.340 -0.000 0.000 0.204 34 L C 2.593 179.449 176.870 -0.024 0.000 1.080 34 L CA 1.534 56.382 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 0.391 nan 8.230 nan 0.000 0.439 35 E N 0.403 120.604 120.200 0.002 0.000 2.072 35 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 35 E C 2.149 178.718 176.600 -0.052 0.000 0.985 35 E CA 1.380 57.773 56.400 -0.012 0.000 0.801 35 E CB 0.108 29.820 29.700 0.020 0.000 0.750 35 E HN 0.167 nan 8.360 nan 0.000 0.452 36 K N -1.056 119.295 120.400 -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 -0.196 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 -0.786 113.462 114.554 -0.510 0.000 2.915 37 T HA 0.007 4.357 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 1.289 63.089 62.100 -0.500 0.000 1.132 37 T CB -0.220 68.271 68.868 -0.628 0.000 0.878 37 T HN 0.573 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 -0.099 44.948 45.100 -0.088 0.000 1.048 38 G HN 0.799 nan 8.290 nan 0.000 0.530 39 I N -2.498 118.041 120.570 -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 40.138 38.000 -0.026 0.000 1.243 39 I HN 0.118 nan 8.210 nan 0.000 0.424 40 N N 4.795 123.485 118.700 -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 1.026 39.506 38.487 -0.011 0.000 1.063 40 N HN 0.419 nan 8.380 nan 0.000 0.472 41 P HA 0.086 nan 4.420 nan 0.000 0.246 41 P C -0.588 176.704 177.300 -0.013 0.000 1.675 41 P CA 0.254 63.346 63.100 -0.014 0.000 0.908 41 P CB 0.058 31.750 31.700 -0.014 0.000 1.890 42 A N -1.219 121.594 122.820 -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 52.022 52.037 -0.008 0.000 1.153 42 A CB -0.498 18.499 19.000 -0.006 0.000 1.462 42 A HN 0.263 nan 8.150 nan 0.000 0.523 43 T N 0.543 115.093 114.554 -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 -0.088 62.010 62.100 -0.003 0.000 1.192 43 T CB 0.285 69.151 68.868 -0.004 0.000 0.883 43 T HN 0.303 nan 8.240 nan 0.000 0.534 44 R N 2.386 122.888 120.500 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 -0.375 55.728 56.100 0.006 0.000 1.182 44 R CB 0.142 30.447 30.300 0.009 0.000 1.084 44 R HN 0.499 nan 8.270 nan 0.000 0.528 45 V N 3.233 123.156 119.914 0.014 0.000 2.469 45 V HA -0.313 3.807 4.120 -0.000 0.000 0.251 45 V C 1.922 178.025 176.094 0.014 0.000 1.064 45 V CA 2.202 64.512 62.300 0.016 0.000 1.066 45 V CB -0.659 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 1.136 177.741 176.600 0.009 0.000 1.049 46 K CA 1.794 58.087 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 0.850 121.254 120.400 0.007 0.000 2.388 47 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 47 D C 0.139 176.442 176.300 0.005 0.000 1.133 47 D CA -0.241 53.762 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 1.669 122.896 121.223 0.007 0.000 2.264 48 L HA 0.197 4.537 4.340 -0.000 0.000 0.289 48 L C -0.106 176.769 176.870 0.008 0.000 1.044 48 L CA -0.208 54.636 54.840 0.007 0.000 0.807 48 L CB 1.342 43.407 42.059 0.009 0.000 1.192 48 L HN -0.174 nan 8.230 nan 0.000 0.425 49 T N 2.819 117.377 114.554 0.006 0.000 2.916 49 T HA 0.007 4.357 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 -0.331 61.773 62.100 0.007 0.000 1.142 49 T CB 1.094 69.965 68.868 0.005 0.000 0.947 49 T HN 0.562 nan 8.240 nan 0.000 0.544 50 E N 1.690 121.896 120.200 0.010 0.000 2.409 50 E HA 0.002 4.352 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 0.634 57.041 56.400 0.012 0.000 0.861 50 E CB -0.190 29.517 29.700 0.012 0.000 0.788 50 E HN 0.746 nan 8.360 nan 0.000 0.521 51 A N 0.306 123.133 122.820 0.011 0.000 2.021 51 A HA -0.088 4.232 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 0.821 52.864 52.037 0.011 0.000 0.676 51 A CB -0.050 18.955 19.000 0.008 0.000 0.818 51 A HN 0.156 nan 8.150 nan 0.000 0.453 52 E N -0.289 119.918 120.200 0.010 0.000 2.170 52 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 52 E C 1.824 178.435 176.600 0.019 0.000 0.981 52 E CA 0.796 57.203 56.400 0.010 0.000 0.830 52 E CB -0.111 29.592 29.700 0.005 0.000 0.775 52 E HN 0.358 nan 8.360 nan 0.000 0.470 53 V N 1.293 121.220 119.914 0.021 0.000 2.324 53 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 53 V C 2.363 178.479 176.094 0.037 0.000 1.060 53 V CA 1.436 63.754 62.300 0.029 0.000 1.042 53 V CB -0.541 31.297 31.823 0.025 0.000 0.650 53 V HN 0.141 nan 8.190 nan 0.000 0.450 54 V N 0.449 120.382 119.914 0.031 0.000 2.324 54 V HA -0.333 3.787 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 2.519 64.840 62.300 0.035 0.000 1.042 54 V CB -0.906 30.933 31.823 0.026 0.000 0.650 54 V HN 0.559 nan 8.190 nan 0.000 0.450 55 R N 0.188 120.714 120.500 0.043 0.000 2.066 55 R HA -0.053 4.287 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 1.440 57.571 56.100 0.052 0.000 0.955 55 R CB -0.543 29.769 30.300 0.020 0.000 0.851 55 R HN 0.418 nan 8.270 nan 0.000 0.432 56 L N 0.350 121.627 121.223 0.090 0.000 2.093 56 L HA -0.046 4.294 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 1.107 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 -0.160 4.180 4.340 -0.000 0.000 0.232 57 R C 2.026 178.375 176.300 0.081 0.000 1.131 57 R CA 1.653 57.800 56.100 0.079 0.000 0.955 57 R CB -0.062 30.270 30.300 0.054 0.000 0.851 57 R HN 0.430 nan 8.270 nan 0.000 0.432 58 E N -0.922 119.333 120.200 0.092 0.000 2.274 58 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 58 E C 1.445 178.117 176.600 0.120 0.000 0.996 58 E CA 0.897 57.348 56.400 0.085 0.000 0.840 58 E CB -0.059 29.686 29.700 0.075 0.000 0.772 58 E HN 0.394 nan 8.360 nan 0.000 0.491 59 Y N 0.569 120.891 120.300 0.036 0.000 2.163 59 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 59 Y C 2.048 177.990 175.900 0.071 0.000 1.112 59 Y CA 1.030 59.157 58.100 0.046 0.000 1.104 59 Y CB -0.453 38.034 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 -0.181 0.000 2.343 60 V HA -0.239 3.881 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 -0.677 31.141 31.823 -0.008 0.000 0.654 60 V HN 0.418 nan 8.190 nan 0.000 0.451 61 E N 0.464 120.643 120.200 -0.035 0.000 2.086 61 E HA -0.283 4.067 4.350 -0.000 0.000 0.200 61 E C 2.048 178.641 176.600 -0.013 0.000 1.012 61 E CA 1.946 58.344 56.400 -0.004 0.000 0.812 61 E CB -0.264 29.442 29.700 0.010 0.000 0.743 61 E HN 0.600 nan 8.360 nan 0.000 0.453 62 N N -0.576 118.097 118.700 -0.045 0.000 2.409 62 N HA -0.054 4.686 4.740 -0.000 0.000 0.174 62 N C 1.556 177.011 175.510 -0.091 0.000 1.037 62 N CA 0.928 53.949 53.050 -0.048 0.000 0.898 62 N CB 0.050 38.518 38.487 -0.032 0.000 1.010 62 N HN -0.063 nan 8.380 nan 0.000 0.445 63 T N -0.472 113.980 114.554 -0.170 0.000 3.035 63 T HA 0.018 4.368 4.350 -0.000 0.000 0.268 63 T C -0.376 174.195 174.700 -0.215 0.000 1.109 63 T CA 0.595 62.548 62.100 -0.245 0.000 1.119 63 T CB 0.026 68.621 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 0.558 5.218 4.660 -0.000 0.000 0.347 64 W C -1.212 175.270 176.519 -0.061 0.000 1.219 64 W CA -1.092 56.193 57.345 -0.099 0.000 1.142 64 W CB 1.779 31.177 29.460 -0.104 0.000 1.484 64 W HN -0.271 nan 8.180 nan 0.000 0.586 65 K N 2.323 122.964 120.400 0.402 0.000 2.450 65 K HA 0.577 4.897 4.320 -0.000 0.000 0.257 65 K C -0.529 176.183 176.600 0.188 0.000 0.953 65 K CA -0.060 56.355 56.287 0.213 0.000 0.844 65 K CB 0.960 33.555 32.500 0.157 0.000 1.103 65 K HN 0.304 nan 8.250 nan 0.000 0.429 66 L N 0.466 121.765 121.223 0.128 0.000 2.307 66 L HA 0.434 4.774 4.340 -0.000 0.000 0.252 66 L C 1.614 178.559 176.870 0.124 0.000 1.191 66 L CA -1.085 53.828 54.840 0.123 0.000 1.206 66 L CB -0.047 42.053 42.059 0.069 0.000 1.687 66 L HN 0.610 nan 8.230 nan 0.000 0.520 67 E N 0.643 120.938 120.200 0.159 0.000 2.675 67 E HA -0.388 3.962 4.350 -0.000 0.000 0.244 67 E C 1.599 178.203 176.600 0.006 0.000 0.956 67 E CA 2.800 59.256 56.400 0.094 0.000 1.237 67 E CB -0.779 28.970 29.700 0.081 0.000 1.217 67 E HN 0.854 nan 8.360 nan 0.000 0.503 68 G N 0.108 108.916 108.800 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 1.389 176.277 174.900 -0.020 0.000 1.210 68 G CA 1.453 46.551 45.100 -0.004 0.000 0.777 68 G HN 0.577 nan 8.290 nan 0.000 0.640 69 E N -0.657 119.541 120.200 -0.002 0.000 2.526 69 E HA 0.335 4.685 4.350 -0.000 0.000 0.208 69 E C 2.212 178.812 176.600 -0.001 0.000 0.997 69 E CA -0.363 56.033 56.400 -0.007 0.000 0.961 69 E CB 0.214 29.917 29.700 0.005 0.000 1.030 69 E HN 0.433 nan 8.360 nan 0.000 0.483 70 L N 0.440 121.671 121.223 0.014 0.000 2.023 70 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 70 L C 2.357 179.202 176.870 -0.042 0.000 1.073 70 L CA 1.155 56.032 54.840 0.061 0.000 0.745 70 L CB -0.003 42.180 42.059 0.208 0.000 0.900 70 L HN 0.072 nan 8.230 nan 0.000 0.435 71 R N -0.555 119.790 120.500 -0.259 0.000 2.148 71 R HA -0.090 4.250 4.340 -0.000 0.000 0.227 71 R C 2.168 178.361 176.300 -0.177 0.000 1.103 71 R CA 1.036 56.908 56.100 -0.380 0.000 0.983 71 R CB -0.326 29.638 30.300 -0.559 0.000 0.874 71 R HN 0.424 nan 8.270 nan 0.000 0.451 72 A N 1.093 123.843 122.820 -0.116 0.000 2.014 72 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 72 A C 2.048 179.605 177.584 -0.044 0.000 1.163 72 A CA 0.999 52.994 52.037 -0.070 0.000 0.652 72 A CB -0.209 18.761 19.000 -0.050 0.000 0.808 72 A HN 0.211 nan 8.150 nan 0.000 0.449 73 E N 0.580 120.763 120.200 -0.028 0.000 2.106 73 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 73 E C 1.915 178.509 176.600 -0.010 0.000 0.984 73 E CA 1.600 57.996 56.400 -0.006 0.000 0.806 73 E CB -0.209 29.503 29.700 0.020 0.000 0.750 73 E HN 0.325 nan 8.360 nan 0.000 0.458 74 V N 1.430 121.331 119.914 -0.021 0.000 2.427 74 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 74 V C 2.604 178.666 176.094 -0.054 0.000 1.051 74 V CA 1.761 64.044 62.300 -0.028 0.000 1.048 74 V CB -0.834 30.974 31.823 -0.025 0.000 0.666 74 V HN 0.349 nan 8.190 nan 0.000 0.456 75 A N -0.246 122.536 122.820 -0.063 0.000 1.970 75 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 75 A C 2.289 179.848 177.584 -0.042 0.000 1.170 75 A CA 1.393 53.394 52.037 -0.060 0.000 0.645 75 A CB -0.428 18.533 19.000 -0.065 0.000 0.816 75 A HN 0.526 nan 8.150 nan 0.000 0.447 76 A N 0.764 123.565 122.820 -0.032 0.000 2.072 76 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 76 A C 1.856 179.432 177.584 -0.014 0.000 1.156 76 A CA 1.343 53.368 52.037 -0.020 0.000 0.701 76 A CB -0.432 18.559 19.000 -0.015 0.000 0.816 76 A HN 0.724 nan 8.150 nan 0.000 0.458 77 N N -0.132 118.559 118.700 -0.014 0.000 2.415 77 N HA 0.025 4.765 4.740 -0.000 0.000 0.174 77 N C 1.532 177.037 175.510 -0.008 0.000 1.048 77 N CA 0.638 53.685 53.050 -0.005 0.000 0.895 77 N CB -0.231 38.258 38.487 0.004 0.000 1.036 77 N HN 0.427 nan 8.380 nan 0.000 0.449 78 I N 1.040 121.592 120.570 -0.031 0.000 2.202 78 I HA -0.130 4.040 4.170 -0.000 0.000 0.242 78 I C 2.433 178.539 176.117 -0.017 0.000 1.091 78 I CA 0.931 62.205 61.300 -0.043 0.000 1.368 78 I CB -0.121 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 0.570 56.851 56.287 -0.010 0.000 0.984 79 K CB -0.108 32.383 32.500 -0.014 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 0.013 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 -1.619 119.616 121.223 0.020 0.000 2.731 81 L HA 0.244 4.584 4.340 -0.000 0.000 0.240 81 L C 1.798 178.687 176.870 0.032 0.000 1.120 81 L CA 0.178 55.036 54.840 0.030 0.000 0.913 81 L CB -0.146 41.939 42.059 0.043 0.000 1.213 81 L HN 0.123 nan 8.230 nan 0.000 0.515 82 M N 0.927 120.544 119.600 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 1.520 56.836 55.300 0.027 0.000 1.134 82 M CB -0.143 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 0.160 120.566 120.400 0.010 0.000 2.277 83 D HA 0.025 4.665 4.640 -0.000 0.000 0.209 83 D C 1.935 178.239 176.300 0.005 0.000 0.970 83 D CA 0.850 54.853 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 -2.622 117.953 120.570 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 1.022 62.328 61.300 0.010 0.000 1.365 84 I CB -0.286 37.722 38.000 0.013 0.000 1.064 84 I HN 0.064 nan 8.210 nan 0.000 0.410 85 G N 1.759 110.566 108.800 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 -0.312 174.602 174.900 0.023 0.000 1.171 85 G CA -0.372 44.733 45.100 0.008 0.000 0.938 85 G HN 0.884 nan 8.290 nan 0.000 0.561 86 C N -1.020 118.301 119.300 0.035 0.000 2.531 86 C HA 0.827 5.287 4.460 -0.000 0.000 0.369 86 C C 1.504 176.542 174.990 0.081 0.000 1.258 86 C CA -0.939 58.123 59.018 0.072 0.000 1.876 86 C CB 0.965 28.752 27.740 0.078 0.000 2.256 86 C HN 0.576 nan 8.230 nan 0.000 0.510 87 Y N 1.062 121.372 120.300 0.016 0.000 2.293 87 Y HA -0.011 4.539 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 2.444 60.550 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 0.826 nan 8.280 nan 0.000 0.537 88 R N -1.257 119.348 120.500 0.175 0.000 2.276 88 R HA 0.169 4.509 4.340 -0.000 0.000 0.196 88 R C 2.080 178.448 176.300 0.113 0.000 0.961 88 R CA 1.013 57.190 56.100 0.128 0.000 1.024 88 R CB -0.641 29.745 30.300 0.144 0.000 0.940 88 R HN 0.188 nan 8.270 nan 0.000 0.480 89 G N 1.206 110.054 108.800 0.080 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 0.121 45.264 45.100 0.072 0.000 0.802 89 G HN 0.195 nan 8.290 nan 0.000 0.534 90 L N -0.056 121.143 121.223 -0.040 0.000 2.275 90 L HA 0.090 4.430 4.340 -0.000 0.000 0.215 90 L C 3.006 179.822 176.870 -0.089 0.000 1.119 90 L CA 0.392 55.180 54.840 -0.087 0.000 0.790 90 L CB -0.063 41.887 42.059 -0.181 0.000 0.919 90 L HN 0.047 nan 8.230 nan 0.000 0.443 91 R N -1.064 119.381 120.500 -0.092 0.000 2.080 91 R HA -0.020 4.320 4.340 -0.000 0.000 0.222 91 R C 2.029 178.245 176.300 -0.140 0.000 1.107 91 R CA 0.910 56.932 56.100 -0.130 0.000 0.980 91 R CB -0.369 29.835 30.300 -0.160 0.000 0.879 91 R HN 0.440 nan 8.270 nan 0.000 0.439 92 H N -0.130 118.936 119.070 -0.006 0.000 2.529 92 H HA 0.074 4.630 4.556 -0.000 0.000 0.277 92 H C 1.971 177.295 175.328 -0.008 0.000 0.999 92 H CA 0.543 56.590 56.048 -0.001 0.000 1.256 92 H CB 0.239 30.005 29.762 0.007 0.000 1.402 92 H HN 0.104 nan 8.280 nan 0.000 0.566 93 R N 0.669 121.219 120.500 0.082 0.000 2.081 93 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 93 R C 1.242 177.554 176.300 0.020 0.000 1.131 93 R CA 1.134 57.257 56.100 0.038 0.000 0.960 93 R CB 0.338 30.642 30.300 0.007 0.000 0.856 93 R HN 0.070 nan 8.270 nan 0.000 0.436 94 R N -1.131 119.371 120.500 0.003 0.000 2.472 94 R HA 0.182 4.522 4.340 -0.000 0.000 0.279 94 R C -0.036 176.263 176.300 -0.002 0.000 0.953 94 R CA 0.621 56.719 56.100 -0.005 0.000 1.088 94 R CB 1.180 31.469 30.300 -0.019 0.000 1.197 94 R HN 0.384 nan 8.270 nan 0.000 0.536 95 G N 2.230 111.039 108.800 0.015 0.000 2.531 95 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.283 95 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.283 95 G C -0.389 174.500 174.900 -0.018 0.000 1.068 95 G CA 0.177 45.287 45.100 0.017 0.000 1.273 95 G HN 0.268 nan 8.290 nan 0.000 0.532 96 L N -1.258 119.928 121.223 -0.060 0.000 2.506 96 L HA 0.779 5.119 4.340 -0.000 0.000 0.257 96 L C -2.511 174.277 176.870 -0.136 0.000 0.964 96 L CA -2.864 51.931 54.840 -0.075 0.000 0.836 96 L CB 1.962 43.986 42.059 -0.060 0.000 1.384 96 L HN -0.032 nan 8.230 nan 0.000 0.410 97 P HA -0.032 nan 4.420 nan 0.000 0.256 97 P C 0.802 178.021 177.300 -0.135 0.000 1.173 97 P CA 0.058 63.094 63.100 -0.107 0.000 0.768 97 P CB 0.941 32.615 31.700 -0.043 0.000 0.758 98 V N 4.896 124.667 119.914 -0.239 0.000 2.591 98 V HA -0.111 4.009 4.120 -0.000 0.000 0.249 98 V C 2.426 178.503 176.094 -0.028 0.000 1.053 98 V CA 1.581 63.758 62.300 -0.205 0.000 1.068 98 V CB -0.869 30.704 31.823 -0.416 0.000 0.689 98 V HN 0.506 nan 8.190 nan 0.000 0.462 99 R N 0.103 120.596 120.500 -0.011 0.000 2.299 99 R HA 0.194 4.534 4.340 -0.000 0.000 0.197 99 R C 1.288 177.600 176.300 0.020 0.000 0.971 99 R CA 0.662 56.774 56.100 0.021 0.000 1.030 99 R CB 0.138 30.453 30.300 0.024 0.000 0.932 99 R HN 0.578 nan 8.270 nan 0.000 0.477 100 G N 1.384 110.195 108.800 0.018 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 0.119 175.028 174.900 0.015 0.000 1.122 100 G CA -0.003 45.113 45.100 0.028 0.000 0.963 100 G HN 0.249 nan 8.290 nan 0.000 0.500 101 Q N -0.638 119.167 119.800 0.008 0.000 1.911 101 Q HA 0.334 4.674 4.340 -0.000 0.000 0.202 101 Q C 2.541 178.545 176.000 0.007 0.000 0.976 101 Q CA 2.116 57.922 55.803 0.006 0.000 0.845 101 Q CB -0.077 28.663 28.738 0.004 0.000 0.903 101 Q HN 0.555 nan 8.270 nan 0.000 0.437 102 R N -1.714 118.789 120.500 0.005 0.000 2.580 102 R HA 0.106 4.446 4.340 -0.000 0.000 0.161 102 R C 0.518 176.822 176.300 0.006 0.000 1.659 102 R CA 2.228 58.332 56.100 0.006 0.000 1.325 102 R CB -0.074 30.229 30.300 0.004 0.000 1.254 102 R HN 0.442 nan 8.270 nan 0.000 0.474 103 T N -2.741 111.814 114.554 0.002 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 -0.000 0.000 2.005 103 T CA 1.816 63.915 62.100 -0.001 0.000 3.227 103 T CB -1.633 67.234 68.868 -0.000 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 1.098 177.398 176.300 0.001 0.000 1.147 104 R CA 1.978 58.079 56.100 0.002 0.000 0.924 104 R CB -0.235 30.067 30.300 0.003 0.000 0.827 104 R HN 0.840 nan 8.270 nan 0.000 0.431 105 T N -2.793 111.762 114.554 0.001 0.000 2.804 105 T HA 0.299 4.649 4.350 -0.000 0.000 0.290 105 T C -0.625 174.076 174.700 0.001 0.000 1.099 105 T CA -0.838 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 -0.250 175.261 175.510 0.002 0.000 1.046 106 N CA 0.858 53.909 53.050 0.002 0.000 0.715 106 N CB -1.356 37.132 38.487 0.003 0.000 0.895 106 N HN 1.198 nan 8.380 nan 0.000 0.545 107 A N 0.524 123.345 122.820 0.001 0.000 3.106 107 A HA 0.314 4.634 4.320 -0.000 0.000 0.227 107 A C 0.826 178.411 177.584 0.002 0.000 0.920 107 A CA -0.464 51.574 52.037 0.000 0.000 1.088 107 A CB 0.537 19.534 19.000 -0.005 0.000 1.233 107 A HN 0.128 nan 8.150 nan 0.000 0.503 108 R N -0.292 120.211 120.500 0.005 0.000 2.426 108 R HA 0.145 4.485 4.340 -0.000 0.000 0.263 108 R C 1.095 177.402 176.300 0.012 0.000 0.961 108 R CA 0.579 56.683 56.100 0.007 0.000 1.086 108 R CB -0.617 29.686 30.300 0.006 0.000 1.186 108 R HN 0.423 nan 8.270 nan 0.000 0.537 109 T N -0.362 114.200 114.554 0.015 0.000 3.065 109 T HA 0.040 4.390 4.350 -0.000 0.000 0.252 109 T C 1.654 176.373 174.700 0.031 0.000 1.099 109 T CA 0.602 62.715 62.100 0.021 0.000 1.063 109 T CB 0.217 69.099 68.868 0.023 0.000 0.948 109 T HN 0.172 nan 8.240 nan 0.000 0.506 110 R N 0.608 121.125 120.500 0.028 0.000 2.087 110 R HA 0.331 4.671 4.340 -0.000 0.000 0.213 110 R C 2.182 178.502 176.300 0.034 0.000 1.137 110 R CA 1.174 57.298 56.100 0.040 0.000 1.022 110 R CB -0.165 30.150 30.300 0.025 0.000 0.920 110 R HN 0.118 nan 8.270 nan 0.000 0.451 111 K N -0.371 120.041 120.400 0.019 0.000 2.057 111 K HA 0.112 4.432 4.320 -0.000 0.000 0.207 111 K C 1.040 177.650 176.600 0.016 0.000 1.049 111 K CA 1.335 57.630 56.287 0.015 0.000 0.931 111 K CB -0.131 32.373 32.500 0.007 0.000 0.714 111 K HN 0.473 nan 8.250 nan 0.000 0.440 112 G N 0.521 109.330 108.800 0.015 0.000 3.050 112 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.234 112 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.234 112 G C -2.322 172.584 174.900 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 -0.317 176.986 177.300 0.004 0.000 1.240 113 P CA -0.280 62.823 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 1.293 121.795 120.500 0.004 0.000 2.490 114 R HA 0.297 4.637 4.340 -0.000 0.000 0.280 114 R C 0.325 176.626 176.300 0.002 0.000 1.077 114 R CA -0.102 56.000 56.100 0.003 0.000 1.065 114 R CB 0.576 30.877 30.300 0.002 0.000 1.003 114 R HN 0.397 nan 8.270 nan 0.000 0.470 115 K N 1.879 122.279 120.400 0.001 0.000 2.575 115 K HA 0.142 4.462 4.320 -0.000 0.000 0.236 115 K C -0.760 175.840 176.600 0.000 0.000 0.976 115 K CA -0.374 55.913 56.287 0.001 0.000 0.985 115 K CB 1.696 34.196 32.500 0.001 0.000 1.198 115 K HN 0.634 nan 8.250 nan 0.000 0.464 116 T N -1.010 113.544 114.554 0.000 0.000 2.907 116 T HA 0.292 4.642 4.350 -0.000 0.000 0.298 116 T C 0.877 175.577 174.700 -0.000 0.000 1.017 116 T CA -0.718 61.382 62.100 0.000 0.000 1.118 116 T CB 1.154 70.023 68.868 0.000 0.000 0.948 116 T HN 0.072 nan 8.240 nan 0.000 0.531 117 V N 1.711 121.625 119.914 -0.000 0.000 5.707 117 V HA 0.816 4.936 4.120 -0.000 0.000 0.154 117 V C 1.335 177.428 176.094 -0.000 0.000 1.079 117 V CA 0.110 62.409 62.300 -0.000 0.000 1.339 117 V CB -0.174 31.649 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 19.430 19.000 -0.000 0.000 1.732 118 A HN 2.247 nan 8.150 nan 0.000 0.909 119 G N -0.508 108.292 108.800 -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 -0.763 174.137 174.900 -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 0.098 120.498 120.400 -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 1.765 122.165 120.400 0.000 0.000 2.123 121 K HA 0.185 4.505 4.320 -0.000 0.000 0.248 121 K C -0.257 176.343 176.600 0.000 0.000 0.969 121 K CA -0.320 55.967 56.287 0.000 0.000 0.882 121 K CB 1.353 33.853 32.500 0.000 0.000 1.080 121 K HN 0.623 nan 8.250 nan 0.000 0.441 122 K N -1.303 119.097 120.400 0.000 0.000 3.596 122 K HA -0.234 4.086 4.320 -0.000 0.000 0.295 122 K C -0.683 175.917 176.600 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 0.787 123.608 122.820 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 0.324 177.625 177.300 0.001 0.000 1.195 124 P CA 0.155 63.255 63.100 0.001 0.000 0.762 124 P CB 0.402 32.103 31.700 0.001 0.000 0.799 125 R N 1.581 122.081 120.500 0.001 0.000 2.437 125 R HA 0.291 4.631 4.340 -0.000 0.000 0.257 125 R C 0.623 176.924 176.300 0.001 0.000 0.927 125 R CA -0.257 55.843 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 0.218 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