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 2wdm_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 0.000 177.606 177.584 0.036 0.000 1.274 2 A CA 0.000 52.054 52.037 0.029 0.000 0.836 2 A CB 0.000 19.016 19.000 0.026 0.000 0.831 3 R N 3.335 123.855 120.500 0.034 0.000 2.808 3 R HA 0.250 4.590 4.340 -0.000 0.000 0.248 3 R C 0.355 176.681 176.300 0.043 0.000 1.539 3 R CA -0.137 55.987 56.100 0.039 0.000 1.071 3 R CB -0.823 29.496 30.300 0.032 0.000 1.172 3 R HN 0.651 nan 8.270 nan 0.000 0.579 4 I N 1.509 122.111 120.570 0.052 0.000 2.045 4 I HA -0.271 3.899 4.170 -0.000 0.000 0.233 4 I C 1.749 177.904 176.117 0.064 0.000 1.048 4 I CA 1.469 62.804 61.300 0.059 0.000 1.313 4 I CB -0.604 37.439 38.000 0.072 0.000 1.043 4 I HN 0.730 nan 8.210 nan 0.000 0.393 5 A N 0.701 123.567 122.820 0.077 0.000 2.275 5 A HA 0.216 4.536 4.320 -0.000 0.000 0.276 5 A C 1.749 179.368 177.584 0.058 0.000 1.232 5 A CA 0.477 52.562 52.037 0.080 0.000 0.814 5 A CB -1.014 18.046 19.000 0.099 0.000 1.145 5 A HN 0.515 nan 8.150 nan 0.000 0.508 6 G N -1.754 107.078 108.800 0.052 0.000 2.649 6 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.220 6 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.220 6 G C 0.597 175.512 174.900 0.025 0.000 1.189 6 G CA 1.928 47.047 45.100 0.031 0.000 0.777 6 G HN 1.278 nan 8.290 nan 0.000 0.602 7 V N 0.223 120.154 119.914 0.027 0.000 3.098 7 V HA 0.294 4.414 4.120 -0.000 0.000 0.416 7 V C -0.744 175.370 176.094 0.034 0.000 1.449 7 V CA -0.377 61.937 62.300 0.023 0.000 1.486 7 V CB 0.688 32.517 31.823 0.010 0.000 1.277 7 V HN 0.331 nan 8.190 nan 0.000 0.623 8 E N 1.370 121.600 120.200 0.049 0.000 2.165 8 E HA 0.634 4.984 4.350 -0.000 0.000 0.266 8 E C -1.279 175.362 176.600 0.069 0.000 0.889 8 E CA -0.731 55.709 56.400 0.065 0.000 0.756 8 E CB 2.570 32.323 29.700 0.088 0.000 1.131 8 E HN 0.264 nan 8.360 nan 0.000 0.411 9 I N 5.132 125.743 120.570 0.068 0.000 2.502 9 I HA 0.203 4.373 4.170 -0.000 0.000 0.276 9 I C -1.848 174.321 176.117 0.086 0.000 1.057 9 I CA -1.945 59.394 61.300 0.065 0.000 1.163 9 I CB 0.457 38.486 38.000 0.049 0.000 1.288 9 I HN 0.348 nan 8.210 nan 0.000 0.479 10 P HA 0.376 nan 4.420 nan 0.000 0.274 10 P C -0.310 177.039 177.300 0.082 0.000 1.264 10 P CA -0.361 62.808 63.100 0.115 0.000 0.795 10 P CB 1.234 32.973 31.700 0.065 0.000 1.064 11 R N -2.095 118.449 120.500 0.073 0.000 2.756 11 R HA 0.158 4.498 4.340 -0.000 0.000 0.273 11 R C 0.256 176.575 176.300 0.031 0.000 1.030 11 R CA -0.870 55.261 56.100 0.052 0.000 0.887 11 R CB 0.108 30.448 30.300 0.066 0.000 1.274 11 R HN 0.373 nan 8.270 nan 0.000 0.461 12 N N 1.087 119.803 118.700 0.026 0.000 2.457 12 N HA -0.234 4.506 4.740 -0.000 0.000 0.247 12 N C -0.996 174.518 175.510 0.005 0.000 1.095 12 N CA 1.570 54.631 53.050 0.017 0.000 0.806 12 N CB -0.206 38.297 38.487 0.026 0.000 1.071 12 N HN 0.281 nan 8.380 nan 0.000 0.577 13 K N -0.793 119.599 120.400 -0.014 0.000 2.283 13 K HA 0.343 4.663 4.320 -0.000 0.000 0.257 13 K C -0.331 176.243 176.600 -0.044 0.000 1.066 13 K CA -0.900 55.367 56.287 -0.034 0.000 0.891 13 K CB 1.299 33.758 32.500 -0.068 0.000 1.438 13 K HN 0.093 nan 8.250 nan 0.000 0.464 14 R N 0.756 121.225 120.500 -0.051 0.000 2.401 14 R HA 0.053 4.393 4.340 -0.000 0.000 0.299 14 R C 1.119 177.385 176.300 -0.057 0.000 1.064 14 R CA -0.216 55.857 56.100 -0.044 0.000 1.000 14 R CB 0.027 30.305 30.300 -0.037 0.000 0.973 14 R HN 0.523 nan 8.270 nan 0.000 0.438 15 V N -0.109 119.783 119.914 -0.037 0.000 2.511 15 V HA -0.369 3.751 4.120 -0.000 0.000 0.257 15 V C 1.594 177.670 176.094 -0.030 0.000 1.088 15 V CA 2.207 64.490 62.300 -0.029 0.000 1.098 15 V CB -0.872 30.944 31.823 -0.012 0.000 0.674 15 V HN 0.964 nan 8.190 nan 0.000 0.470 16 D N 1.051 121.431 120.400 -0.033 0.000 2.117 16 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 16 D C 1.880 178.151 176.300 -0.049 0.000 0.982 16 D CA 1.837 55.823 54.000 -0.023 0.000 0.828 16 D CB -0.861 39.929 40.800 -0.017 0.000 0.967 16 D HN 0.461 nan 8.370 nan 0.000 0.464 17 V N 0.655 120.509 119.914 -0.100 0.000 3.306 17 V HA 0.110 4.230 4.120 -0.000 0.000 0.264 17 V C 2.603 178.520 176.094 -0.294 0.000 1.149 17 V CA 0.849 63.042 62.300 -0.177 0.000 1.143 17 V CB -0.520 31.174 31.823 -0.214 0.000 0.767 17 V HN 0.347 nan 8.190 nan 0.000 0.476 18 A N 0.883 123.578 122.820 -0.209 0.000 1.877 18 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 18 A C 2.023 179.567 177.584 -0.068 0.000 1.186 18 A CA 1.525 53.452 52.037 -0.183 0.000 0.620 18 A CB -0.449 18.508 19.000 -0.072 0.000 0.822 18 A HN 0.395 nan 8.150 nan 0.000 0.443 19 L N 0.176 121.394 121.223 -0.009 0.000 2.265 19 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 19 L C 2.492 179.398 176.870 0.060 0.000 1.117 19 L CA 2.075 56.950 54.840 0.057 0.000 0.782 19 L CB -2.453 39.660 42.059 0.091 0.000 0.914 19 L HN 0.338 nan 8.230 nan 0.000 0.441 20 T N -0.963 113.598 114.554 0.011 0.000 2.684 20 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 20 T C 1.486 176.314 174.700 0.213 0.000 1.036 20 T CA 1.101 63.234 62.100 0.056 0.000 1.148 20 T CB -0.398 68.472 68.868 0.002 0.000 0.863 20 T HN 0.344 nan 8.240 nan 0.000 0.436 21 Y N 1.056 121.368 120.300 0.019 0.000 2.542 21 Y HA 0.233 4.783 4.550 -0.000 0.000 0.349 21 Y C 0.423 176.349 175.900 0.043 0.000 1.215 21 Y CA -0.533 57.583 58.100 0.027 0.000 1.253 21 Y CB -0.662 37.814 38.460 0.027 0.000 1.120 21 Y HN 0.194 nan 8.280 nan 0.000 0.487 22 I N -0.824 119.861 120.570 0.192 0.000 2.608 22 I HA 0.107 4.277 4.170 -0.000 0.000 0.295 22 I C -0.774 175.419 176.117 0.126 0.000 1.049 22 I CA -1.275 60.116 61.300 0.152 0.000 1.063 22 I CB 1.877 39.956 38.000 0.133 0.000 1.248 22 I HN -0.111 nan 8.210 nan 0.000 0.424 23 Y N 4.298 124.616 120.300 0.029 0.000 2.531 23 Y HA 0.436 4.986 4.550 -0.000 0.000 0.347 23 Y C 1.003 176.891 175.900 -0.020 0.000 1.024 23 Y CA 0.988 59.089 58.100 0.001 0.000 1.306 23 Y CB 0.457 38.916 38.460 -0.002 0.000 1.149 23 Y HN 0.790 nan 8.280 nan 0.000 0.527 24 G N 4.771 113.423 108.800 -0.245 0.000 2.175 24 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.182 24 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.182 24 G C -0.812 173.932 174.900 -0.261 0.000 1.003 24 G CA -0.123 44.848 45.100 -0.215 0.000 0.666 24 G HN 0.507 nan 8.290 nan 0.000 0.506 25 I N 1.394 121.859 120.570 -0.176 0.000 2.468 25 I HA 0.691 4.861 4.170 -0.000 0.000 0.285 25 I C 0.742 176.796 176.117 -0.104 0.000 1.039 25 I CA -0.154 61.062 61.300 -0.139 0.000 1.074 25 I CB 1.641 39.637 38.000 -0.006 0.000 1.228 25 I HN 0.237 nan 8.210 nan 0.000 0.436 26 G N 3.278 112.004 108.800 -0.123 0.000 2.887 26 G HA2 0.400 4.360 3.960 -0.000 0.000 0.277 26 G HA3 0.400 4.360 3.960 -0.000 0.000 0.277 26 G C 0.536 175.411 174.900 -0.042 0.000 1.346 26 G CA -0.413 44.638 45.100 -0.081 0.000 1.058 26 G HN 0.445 nan 8.290 nan 0.000 0.535 27 K N -0.541 119.841 120.400 -0.029 0.000 2.113 27 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 27 K C 2.517 179.115 176.600 -0.002 0.000 1.047 27 K CA 2.123 58.402 56.287 -0.013 0.000 0.928 27 K CB -0.617 31.876 32.500 -0.011 0.000 0.716 27 K HN 0.459 nan 8.250 nan 0.000 0.446 28 A N 0.909 123.720 122.820 -0.015 0.000 1.823 28 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 28 A C 1.906 179.518 177.584 0.046 0.000 1.227 28 A CA 1.860 53.899 52.037 0.003 0.000 0.616 28 A CB -0.775 18.208 19.000 -0.028 0.000 0.874 28 A HN 0.362 nan 8.150 nan 0.000 0.455 29 R N -0.182 120.319 120.500 0.002 0.000 2.388 29 R HA -0.156 4.184 4.340 -0.000 0.000 0.233 29 R C 2.019 178.467 176.300 0.246 0.000 1.156 29 R CA 0.785 56.960 56.100 0.125 0.000 1.036 29 R CB -0.547 29.585 30.300 -0.280 0.000 0.847 29 R HN 0.574 nan 8.270 nan 0.000 0.483 30 A N 1.601 124.493 122.820 0.121 0.000 1.843 30 A HA -0.077 4.243 4.320 -0.000 0.000 0.213 30 A C 1.588 179.231 177.584 0.098 0.000 1.239 30 A CA 0.719 52.819 52.037 0.105 0.000 0.606 30 A CB -0.102 18.923 19.000 0.041 0.000 0.903 30 A HN 0.138 nan 8.150 nan 0.000 0.455 31 K N 0.018 120.457 120.400 0.065 0.000 2.616 31 K HA -0.018 4.302 4.320 -0.000 0.000 0.192 31 K C 1.436 178.077 176.600 0.068 0.000 1.031 31 K CA 0.679 56.995 56.287 0.048 0.000 1.004 31 K CB 0.205 32.722 32.500 0.029 0.000 0.810 31 K HN 0.536 nan 8.250 nan 0.000 0.497 32 E N 0.734 121.009 120.200 0.125 0.000 2.134 32 E HA 0.055 4.405 4.350 -0.000 0.000 0.194 32 E C 1.573 178.272 176.600 0.166 0.000 0.937 32 E CA 0.451 56.951 56.400 0.166 0.000 0.874 32 E CB 0.093 29.950 29.700 0.262 0.000 0.853 32 E HN 0.156 nan 8.360 nan 0.000 0.471 33 A N 1.341 124.330 122.820 0.283 0.000 2.248 33 A HA 0.021 4.341 4.320 -0.000 0.000 0.210 33 A C 2.101 179.664 177.584 -0.034 0.000 1.174 33 A CA 0.460 52.639 52.037 0.236 0.000 0.750 33 A CB -0.416 18.894 19.000 0.516 0.000 0.780 33 A HN 0.269 nan 8.150 nan 0.000 0.478 34 L N -0.839 120.384 121.223 -0.001 0.000 2.375 34 L HA -0.063 4.277 4.340 -0.000 0.000 0.215 34 L C 2.530 179.347 176.870 -0.087 0.000 1.108 34 L CA 1.214 56.030 54.840 -0.040 0.000 0.830 34 L CB -0.201 41.857 42.059 -0.002 0.000 0.959 34 L HN 0.721 nan 8.230 nan 0.000 0.457 35 E N -0.337 119.807 120.200 -0.093 0.000 2.170 35 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 35 E C 1.585 178.078 176.600 -0.178 0.000 0.981 35 E CA 0.381 56.721 56.400 -0.099 0.000 0.830 35 E CB 0.071 29.737 29.700 -0.057 0.000 0.775 35 E HN 0.092 nan 8.360 nan 0.000 0.470 36 K N 0.761 120.968 120.400 -0.323 0.000 2.486 36 K HA 0.024 4.344 4.320 -0.000 0.000 0.194 36 K C 1.737 178.022 176.600 -0.525 0.000 1.033 36 K CA 1.383 57.358 56.287 -0.519 0.000 1.004 36 K CB 0.405 32.289 32.500 -1.027 0.000 0.798 36 K HN 0.473 nan 8.250 nan 0.000 0.495 37 T N -4.067 110.262 114.554 -0.375 0.000 2.978 37 T HA 0.208 4.558 4.350 -0.000 0.000 0.248 37 T C 1.052 175.672 174.700 -0.134 0.000 1.018 37 T CA 0.408 62.366 62.100 -0.235 0.000 1.026 37 T CB 0.390 69.157 68.868 -0.168 0.000 1.032 37 T HN 0.163 nan 8.240 nan 0.000 0.485 38 G N 1.764 110.492 108.800 -0.119 0.000 2.545 38 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.279 38 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.279 38 G C -0.350 174.518 174.900 -0.053 0.000 1.131 38 G CA -0.165 44.889 45.100 -0.076 0.000 1.100 38 G HN 0.707 nan 8.290 nan 0.000 0.525 39 I N 0.091 120.632 120.570 -0.048 0.000 2.500 39 I HA 0.173 4.343 4.170 -0.000 0.000 0.286 39 I C 0.193 176.295 176.117 -0.025 0.000 1.063 39 I CA -1.217 60.064 61.300 -0.031 0.000 1.062 39 I CB 1.791 39.776 38.000 -0.025 0.000 1.223 39 I HN 0.209 nan 8.210 nan 0.000 0.435 40 N N 8.715 127.403 118.700 -0.021 0.000 2.347 40 N HA -0.005 4.735 4.740 -0.000 0.000 0.278 40 N C -1.802 173.699 175.510 -0.015 0.000 1.367 40 N CA -0.702 52.337 53.050 -0.017 0.000 0.898 40 N CB 0.771 39.249 38.487 -0.014 0.000 1.203 40 N HN 0.280 nan 8.380 nan 0.000 0.491 41 P HA -0.164 nan 4.420 nan 0.000 0.216 41 P C 0.722 178.013 177.300 -0.015 0.000 1.153 41 P CA 1.681 64.773 63.100 -0.012 0.000 0.858 41 P CB -0.023 31.671 31.700 -0.009 0.000 0.789 42 A N -0.749 122.063 122.820 -0.014 0.000 2.245 42 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 42 A C 1.424 178.999 177.584 -0.014 0.000 1.171 42 A CA 1.682 53.710 52.037 -0.014 0.000 0.688 42 A CB -1.846 17.148 19.000 -0.011 0.000 0.781 42 A HN 0.370 nan 8.150 nan 0.000 0.479 43 T N -2.379 112.167 114.554 -0.014 0.000 2.887 43 T HA 0.401 4.751 4.350 -0.000 0.000 0.371 43 T C 0.367 175.059 174.700 -0.014 0.000 1.126 43 T CA -0.324 61.768 62.100 -0.012 0.000 1.043 43 T CB 0.333 69.194 68.868 -0.011 0.000 1.362 43 T HN 0.240 nan 8.240 nan 0.000 0.525 44 R N -0.539 119.954 120.500 -0.011 0.000 2.750 44 R HA 0.518 4.858 4.340 -0.000 0.000 0.281 44 R C 1.138 177.433 176.300 -0.008 0.000 0.972 44 R CA -0.777 55.316 56.100 -0.011 0.000 0.912 44 R CB 1.708 32.004 30.300 -0.006 0.000 1.187 44 R HN 0.498 nan 8.270 nan 0.000 0.464 45 V N 2.467 122.376 119.914 -0.009 0.000 2.548 45 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 45 V C 1.799 177.895 176.094 0.004 0.000 1.055 45 V CA 1.824 64.122 62.300 -0.002 0.000 1.065 45 V CB -0.509 31.313 31.823 -0.002 0.000 0.681 45 V HN 0.686 nan 8.190 nan 0.000 0.462 46 K N 2.265 122.667 120.400 0.004 0.000 2.699 46 K HA -0.067 4.253 4.320 -0.000 0.000 0.197 46 K C -0.524 176.079 176.600 0.005 0.000 1.017 46 K CA 1.042 57.333 56.287 0.006 0.000 1.006 46 K CB -0.690 31.814 32.500 0.006 0.000 0.819 46 K HN 0.771 nan 8.250 nan 0.000 0.493 47 D N -0.684 119.718 120.400 0.003 0.000 2.474 47 D HA 0.378 5.018 4.640 -0.000 0.000 0.199 47 D C -0.895 175.405 176.300 0.001 0.000 1.151 47 D CA -0.840 53.161 54.000 0.002 0.000 0.785 47 D CB 0.382 41.182 40.800 0.001 0.000 2.567 47 D HN 0.168 nan 8.370 nan 0.000 0.491 48 L N -2.160 119.064 121.223 0.002 0.000 2.948 48 L HA 0.666 5.006 4.340 -0.000 0.000 0.248 48 L C -0.703 176.168 176.870 0.001 0.000 0.977 48 L CA -1.154 53.686 54.840 0.000 0.000 1.002 48 L CB 1.154 43.213 42.059 0.000 0.000 1.519 48 L HN 0.340 nan 8.230 nan 0.000 0.422 49 T N 0.730 115.283 114.554 -0.001 0.000 2.908 49 T HA 0.069 4.419 4.350 -0.000 0.000 0.325 49 T C 0.987 175.688 174.700 0.002 0.000 1.092 49 T CA 0.139 62.238 62.100 -0.001 0.000 1.125 49 T CB 0.496 69.362 68.868 -0.004 0.000 1.016 49 T HN 0.748 nan 8.240 nan 0.000 0.550 50 E N 1.135 121.336 120.200 0.002 0.000 2.274 50 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 50 E C 2.290 178.892 176.600 0.004 0.000 0.996 50 E CA 0.971 57.374 56.400 0.004 0.000 0.840 50 E CB -0.606 29.097 29.700 0.004 0.000 0.772 50 E HN 0.727 nan 8.360 nan 0.000 0.491 51 A N 1.627 124.448 122.820 0.001 0.000 1.872 51 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 51 A C 2.096 179.680 177.584 -0.001 0.000 1.187 51 A CA 1.209 53.246 52.037 -0.001 0.000 0.614 51 A CB -0.396 18.602 19.000 -0.004 0.000 0.826 51 A HN 0.177 nan 8.150 nan 0.000 0.442 52 E N -0.130 120.068 120.200 -0.003 0.000 2.048 52 E HA -0.202 4.148 4.350 -0.000 0.000 0.202 52 E C 2.034 178.636 176.600 0.004 0.000 1.021 52 E CA 1.757 58.155 56.400 -0.004 0.000 0.825 52 E CB -0.503 29.194 29.700 -0.004 0.000 0.756 52 E HN 0.375 nan 8.360 nan 0.000 0.454 53 V N 1.117 121.036 119.914 0.009 0.000 2.250 53 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 53 V C 2.387 178.493 176.094 0.019 0.000 1.060 53 V CA 1.938 64.247 62.300 0.016 0.000 1.030 53 V CB -0.810 31.022 31.823 0.015 0.000 0.643 53 V HN 0.122 nan 8.190 nan 0.000 0.445 54 V N 0.038 119.960 119.914 0.014 0.000 2.216 54 V HA -0.300 3.820 4.120 -0.000 0.000 0.242 54 V C 2.523 178.628 176.094 0.017 0.000 1.042 54 V CA 2.495 64.804 62.300 0.015 0.000 0.991 54 V CB -0.886 30.942 31.823 0.009 0.000 0.633 54 V HN 0.492 nan 8.190 nan 0.000 0.449 55 R N -0.313 120.192 120.500 0.009 0.000 2.174 55 R HA -0.221 4.119 4.340 -0.000 0.000 0.253 55 R C 2.244 178.557 176.300 0.021 0.000 1.165 55 R CA 1.796 57.901 56.100 0.007 0.000 0.984 55 R CB -0.303 29.989 30.300 -0.013 0.000 0.873 55 R HN 0.468 nan 8.270 nan 0.000 0.456 56 L N 0.802 122.039 121.223 0.023 0.000 1.982 56 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 56 L C 2.361 179.276 176.870 0.074 0.000 1.078 56 L CA 2.006 56.873 54.840 0.044 0.000 0.749 56 L CB -1.045 41.034 42.059 0.034 0.000 0.894 56 L HN 0.223 nan 8.230 nan 0.000 0.436 57 R N -0.288 120.245 120.500 0.054 0.000 2.159 57 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 57 R C 2.050 178.373 176.300 0.038 0.000 1.131 57 R CA 1.190 57.321 56.100 0.052 0.000 0.982 57 R CB 0.053 30.377 30.300 0.040 0.000 0.868 57 R HN 0.459 nan 8.270 nan 0.000 0.453 58 E N -0.172 120.052 120.200 0.039 0.000 2.012 58 E HA -0.257 4.093 4.350 -0.000 0.000 0.197 58 E C 1.671 178.284 176.600 0.021 0.000 1.007 58 E CA 1.535 57.951 56.400 0.027 0.000 0.816 58 E CB -0.746 28.974 29.700 0.033 0.000 0.762 58 E HN 0.367 nan 8.360 nan 0.000 0.451 59 Y N 1.943 122.179 120.300 -0.106 0.000 2.030 59 Y HA -0.291 4.259 4.550 -0.000 0.000 0.274 59 Y C 2.453 178.200 175.900 -0.254 0.000 1.153 59 Y CA 1.636 59.623 58.100 -0.188 0.000 1.115 59 Y CB -0.749 37.603 38.460 -0.180 0.000 0.969 59 Y HN -0.181 nan 8.280 nan 0.000 0.488 60 V N 0.608 120.495 119.914 -0.045 0.000 2.220 60 V HA -0.426 3.694 4.120 -0.000 0.000 0.250 60 V C 2.317 178.370 176.094 -0.069 0.000 1.053 60 V CA 2.587 64.857 62.300 -0.051 0.000 1.019 60 V CB -0.995 30.901 31.823 0.122 0.000 0.646 60 V HN 0.534 nan 8.190 nan 0.000 0.455 61 E N -0.370 119.829 120.200 -0.002 0.000 2.268 61 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 61 E C 1.764 178.347 176.600 -0.029 0.000 0.995 61 E CA 1.455 57.867 56.400 0.020 0.000 0.836 61 E CB 0.002 29.721 29.700 0.031 0.000 0.763 61 E HN 0.760 nan 8.360 nan 0.000 0.491 62 N N -1.231 117.406 118.700 -0.105 0.000 2.482 62 N HA 0.000 4.740 4.740 -0.000 0.000 0.179 62 N C 1.442 176.822 175.510 -0.215 0.000 1.039 62 N CA 0.918 53.898 53.050 -0.118 0.000 0.884 62 N CB -0.031 38.401 38.487 -0.093 0.000 1.113 62 N HN -0.067 nan 8.380 nan 0.000 0.440 63 T N 0.658 114.938 114.554 -0.457 0.000 2.555 63 T HA -0.117 4.233 4.350 -0.000 0.000 0.264 63 T C 0.405 174.866 174.700 -0.397 0.000 1.083 63 T CA 1.910 63.583 62.100 -0.711 0.000 1.179 63 T CB -0.214 67.666 68.868 -1.647 0.000 0.863 63 T HN 0.419 nan 8.240 nan 0.000 0.412 64 W N 0.498 121.698 121.300 -0.166 0.000 3.518 64 W HA 0.832 5.492 4.660 0.000 0.000 0.331 64 W C -0.422 176.067 176.519 -0.049 0.000 1.205 64 W CA -1.597 55.692 57.345 -0.093 0.000 0.956 64 W CB 0.324 29.733 29.460 -0.086 0.000 1.645 64 W HN -0.111 nan 8.180 nan 0.000 0.615 65 K N -0.016 120.579 120.400 0.325 0.000 2.395 65 K HA 0.860 5.180 4.320 -0.000 0.000 0.245 65 K C -1.369 175.287 176.600 0.093 0.000 1.017 65 K CA -0.478 55.914 56.287 0.175 0.000 0.852 65 K CB 2.068 34.633 32.500 0.110 0.000 1.311 65 K HN 0.736 nan 8.250 nan 0.000 0.452 66 L N 0.034 121.331 121.223 0.123 0.000 2.995 66 L HA 0.205 4.545 4.340 -0.000 0.000 0.281 66 L C -1.238 175.727 176.870 0.159 0.000 1.010 66 L CA -1.059 53.877 54.840 0.159 0.000 1.019 66 L CB 1.083 43.231 42.059 0.147 0.000 1.601 66 L HN 0.717 nan 8.230 nan 0.000 0.360 67 E N 1.050 121.343 120.200 0.155 0.000 3.379 67 E HA 0.170 4.520 4.350 -0.000 0.000 0.257 67 E C 0.807 177.363 176.600 -0.073 0.000 0.882 67 E CA 1.761 58.186 56.400 0.042 0.000 0.962 67 E CB -0.363 29.368 29.700 0.052 0.000 0.900 67 E HN 0.705 nan 8.360 nan 0.000 0.560 68 G N 4.254 112.901 108.800 -0.254 0.000 4.430 68 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.332 68 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.332 68 G C -0.041 174.794 174.900 -0.109 0.000 1.338 68 G CA 0.666 45.645 45.100 -0.202 0.000 1.024 68 G HN 0.706 nan 8.290 nan 0.000 0.750 69 E N 0.669 120.844 120.200 -0.042 0.000 2.220 69 E HA 0.777 5.127 4.350 -0.000 0.000 0.256 69 E C 0.301 176.917 176.600 0.027 0.000 0.881 69 E CA 0.192 56.589 56.400 -0.004 0.000 0.766 69 E CB 0.923 30.618 29.700 -0.008 0.000 1.187 69 E HN 1.171 nan 8.360 nan 0.000 0.419 70 L N 3.267 124.514 121.223 0.040 0.000 2.765 70 L HA -0.188 4.152 4.340 -0.000 0.000 0.408 70 L C 1.413 178.326 176.870 0.072 0.000 2.029 70 L CA 0.728 55.623 54.840 0.091 0.000 2.691 70 L CB -0.637 41.540 42.059 0.197 0.000 1.805 70 L HN 0.528 nan 8.230 nan 0.000 0.769 71 R N 1.139 121.643 120.500 0.007 0.000 2.261 71 R HA -0.094 4.246 4.340 -0.000 0.000 0.236 71 R C 1.536 177.788 176.300 -0.080 0.000 1.141 71 R CA 1.857 57.894 56.100 -0.104 0.000 1.001 71 R CB -0.127 29.836 30.300 -0.562 0.000 0.866 71 R HN 0.574 nan 8.270 nan 0.000 0.468 72 A N -0.042 122.739 122.820 -0.066 0.000 2.072 72 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 72 A C 1.860 179.432 177.584 -0.020 0.000 1.156 72 A CA 0.999 53.007 52.037 -0.048 0.000 0.701 72 A CB -0.170 18.803 19.000 -0.044 0.000 0.816 72 A HN 0.575 nan 8.150 nan 0.000 0.458 73 E N -0.268 119.932 120.200 -0.000 0.000 2.166 73 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 73 E C 1.422 178.033 176.600 0.018 0.000 0.967 73 E CA 0.823 57.230 56.400 0.012 0.000 0.840 73 E CB 0.106 29.819 29.700 0.022 0.000 0.795 73 E HN 0.214 nan 8.360 nan 0.000 0.470 74 V N 1.422 121.354 119.914 0.030 0.000 2.720 74 V HA -0.197 3.923 4.120 -0.000 0.000 0.256 74 V C 2.266 178.367 176.094 0.012 0.000 1.082 74 V CA 1.721 64.043 62.300 0.037 0.000 1.101 74 V CB -0.435 31.431 31.823 0.072 0.000 0.693 74 V HN 0.421 nan 8.190 nan 0.000 0.479 75 A N -0.647 122.168 122.820 -0.007 0.000 2.132 75 A HA 0.344 4.664 4.320 -0.000 0.000 0.213 75 A C 2.284 179.857 177.584 -0.019 0.000 1.154 75 A CA 1.165 53.184 52.037 -0.030 0.000 0.753 75 A CB -0.237 18.738 19.000 -0.042 0.000 0.826 75 A HN 0.492 nan 8.150 nan 0.000 0.469 76 A N 0.510 123.327 122.820 -0.005 0.000 1.903 76 A HA -0.078 4.242 4.320 -0.000 0.000 0.213 76 A C 1.825 179.416 177.584 0.012 0.000 1.185 76 A CA 1.234 53.272 52.037 0.001 0.000 0.628 76 A CB -0.484 18.518 19.000 0.004 0.000 0.830 76 A HN 0.466 nan 8.150 nan 0.000 0.446 77 N N 0.401 119.113 118.700 0.020 0.000 2.205 77 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 77 N C 1.548 177.085 175.510 0.044 0.000 1.015 77 N CA 1.511 54.580 53.050 0.032 0.000 0.862 77 N CB -0.342 38.167 38.487 0.038 0.000 0.986 77 N HN 0.588 nan 8.380 nan 0.000 0.429 78 I N 0.890 121.483 120.570 0.037 0.000 2.716 78 I HA -0.124 4.046 4.170 -0.000 0.000 0.259 78 I C 1.913 178.048 176.117 0.030 0.000 1.172 78 I CA 0.575 61.905 61.300 0.050 0.000 1.478 78 I CB -0.057 37.922 38.000 -0.035 0.000 1.104 78 I HN 0.018 nan 8.210 nan 0.000 0.439 79 K N 0.991 121.397 120.400 0.011 0.000 2.026 79 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 79 K C 2.257 178.867 176.600 0.017 0.000 1.048 79 K CA 1.343 57.633 56.287 0.006 0.000 0.929 79 K CB -0.256 32.245 32.500 0.001 0.000 0.713 79 K HN 0.169 nan 8.250 nan 0.000 0.439 80 R N 1.360 121.873 120.500 0.021 0.000 2.096 80 R HA -0.110 4.230 4.340 -0.000 0.000 0.240 80 R C 1.837 178.155 176.300 0.029 0.000 1.139 80 R CA 1.330 57.444 56.100 0.023 0.000 0.952 80 R CB -0.368 29.947 30.300 0.024 0.000 0.854 80 R HN 0.144 nan 8.270 nan 0.000 0.436 81 L N 1.813 123.062 121.223 0.044 0.000 2.784 81 L HA -0.073 4.267 4.340 -0.000 0.000 0.247 81 L C 1.730 178.625 176.870 0.042 0.000 1.162 81 L CA 0.075 54.944 54.840 0.049 0.000 0.881 81 L CB -0.294 41.815 42.059 0.083 0.000 1.032 81 L HN 0.411 nan 8.230 nan 0.000 0.446 82 M N -0.534 119.084 119.600 0.031 0.000 2.475 82 M HA 0.121 4.601 4.480 -0.000 0.000 0.283 82 M C 0.524 176.834 176.300 0.016 0.000 1.165 82 M CA -0.099 55.214 55.300 0.022 0.000 0.976 82 M CB -0.537 32.072 32.600 0.016 0.000 1.428 82 M HN 0.118 nan 8.290 nan 0.000 0.495 83 D N 1.983 122.394 120.400 0.018 0.000 1.880 83 D HA -0.113 4.527 4.640 -0.000 0.000 0.265 83 D C 1.522 177.830 176.300 0.015 0.000 1.095 83 D CA 0.118 54.128 54.000 0.015 0.000 0.954 83 D CB -0.307 40.503 40.800 0.017 0.000 1.234 83 D HN 0.224 nan 8.370 nan 0.000 0.465 84 I N -0.496 120.083 120.570 0.015 0.000 2.700 84 I HA 0.039 4.209 4.170 -0.000 0.000 0.261 84 I C 1.375 177.503 176.117 0.018 0.000 1.219 84 I CA 1.505 62.814 61.300 0.015 0.000 1.463 84 I CB -1.566 36.444 38.000 0.016 0.000 1.092 84 I HN 0.767 nan 8.210 nan 0.000 0.452 85 G N 1.757 110.568 108.800 0.019 0.000 2.754 85 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 85 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 85 G C 0.380 175.296 174.900 0.026 0.000 1.121 85 G CA -0.265 44.846 45.100 0.018 0.000 0.954 85 G HN 0.458 nan 8.290 nan 0.000 0.511 86 C N -1.132 118.186 119.300 0.029 0.000 2.746 86 C HA 0.349 4.809 4.460 -0.000 0.000 0.403 86 C C 1.832 176.860 174.990 0.062 0.000 1.270 86 C CA 0.136 59.185 59.018 0.051 0.000 1.978 86 C CB -0.256 27.509 27.740 0.041 0.000 2.724 86 C HN 0.798 nan 8.230 nan 0.000 0.678 87 Y N 1.033 121.317 120.300 -0.025 0.000 2.207 87 Y HA -0.132 4.418 4.550 -0.000 0.000 0.287 87 Y C 2.842 178.705 175.900 -0.062 0.000 1.156 87 Y CA 2.418 60.497 58.100 -0.035 0.000 1.182 87 Y CB -0.435 38.006 38.460 -0.032 0.000 0.979 87 Y HN 0.757 nan 8.280 nan 0.000 0.521 88 R N -0.329 120.160 120.500 -0.019 0.000 2.189 88 R HA -0.082 4.258 4.340 -0.000 0.000 0.223 88 R C 2.406 178.572 176.300 -0.222 0.000 1.092 88 R CA 0.828 56.833 56.100 -0.158 0.000 0.989 88 R CB -0.631 29.626 30.300 -0.072 0.000 0.876 88 R HN 0.544 nan 8.270 nan 0.000 0.457 89 G N 1.379 110.118 108.800 -0.101 0.000 2.511 89 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 89 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 89 G C 0.927 175.790 174.900 -0.062 0.000 1.218 89 G CA 0.458 45.533 45.100 -0.042 0.000 0.788 89 G HN 0.103 nan 8.290 nan 0.000 0.560 90 L N -1.680 119.470 121.223 -0.121 0.000 2.469 90 L HA 0.153 4.493 4.340 -0.000 0.000 0.172 90 L C 1.927 178.676 176.870 -0.202 0.000 1.042 90 L CA -0.200 54.562 54.840 -0.129 0.000 0.992 90 L CB -0.019 41.945 42.059 -0.159 0.000 1.556 90 L HN 0.247 nan 8.230 nan 0.000 0.497 91 R N -1.415 118.962 120.500 -0.205 0.000 4.021 91 R HA -0.279 4.061 4.340 -0.000 0.000 0.448 91 R C 1.215 177.500 176.300 -0.025 0.000 0.916 91 R CA 2.222 58.205 56.100 -0.196 0.000 1.618 91 R CB -1.916 28.168 30.300 -0.360 0.000 2.271 91 R HN 0.802 nan 8.270 nan 0.000 0.507 92 H N -1.198 117.813 119.070 -0.098 0.000 2.338 92 H HA 0.225 4.781 4.556 -0.000 0.000 0.291 92 H C 1.879 177.176 175.328 -0.052 0.000 0.989 92 H CA 0.033 56.044 56.048 -0.062 0.000 1.281 92 H CB 0.374 30.104 29.762 -0.052 0.000 1.484 92 H HN -0.074 nan 8.280 nan 0.000 0.576 93 R N 1.000 121.555 120.500 0.091 0.000 2.119 93 R HA -0.089 4.251 4.340 -0.000 0.000 0.246 93 R C 0.534 176.840 176.300 0.009 0.000 1.146 93 R CA 1.339 57.456 56.100 0.028 0.000 0.962 93 R CB 0.008 30.313 30.300 0.007 0.000 0.863 93 R HN 0.024 nan 8.270 nan 0.000 0.442 94 R N -0.589 119.910 120.500 -0.001 0.000 3.135 94 R HA 0.300 4.640 4.340 -0.000 0.000 0.343 94 R C -0.720 175.577 176.300 -0.005 0.000 1.227 94 R CA -0.122 55.972 56.100 -0.010 0.000 1.227 94 R CB 0.448 30.734 30.300 -0.023 0.000 1.436 94 R HN 0.280 nan 8.270 nan 0.000 0.595 95 G N 1.424 110.232 108.800 0.013 0.000 2.629 95 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.334 95 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.334 95 G C -0.339 174.569 174.900 0.013 0.000 0.169 95 G CA 0.703 45.817 45.100 0.023 0.000 1.174 95 G HN 0.363 nan 8.290 nan 0.000 0.506 96 L N 3.842 125.075 121.223 0.016 0.000 2.630 96 L HA 0.579 4.919 4.340 -0.000 0.000 0.258 96 L C -2.286 174.581 176.870 -0.005 0.000 1.072 96 L CA -2.269 52.568 54.840 -0.006 0.000 0.885 96 L CB 3.198 45.236 42.059 -0.035 0.000 1.502 96 L HN 0.191 nan 8.230 nan 0.000 0.406 97 P HA 0.155 nan 4.420 nan 0.000 0.293 97 P C -0.701 176.582 177.300 -0.029 0.000 1.300 97 P CA -0.211 62.886 63.100 -0.006 0.000 0.792 97 P CB 1.394 33.099 31.700 0.008 0.000 0.925 98 V N 5.474 125.351 119.914 -0.061 0.000 2.584 98 V HA 0.284 4.404 4.120 -0.000 0.000 0.319 98 V C 1.102 177.169 176.094 -0.045 0.000 1.363 98 V CA 0.106 62.327 62.300 -0.132 0.000 1.518 98 V CB -1.166 30.452 31.823 -0.343 0.000 1.514 98 V HN 0.536 nan 8.190 nan 0.000 0.553 99 R N 1.378 121.880 120.500 0.003 0.000 2.635 99 R HA 0.394 4.734 4.340 -0.000 0.000 0.393 99 R C 0.756 177.082 176.300 0.042 0.000 1.070 99 R CA -0.125 55.990 56.100 0.026 0.000 1.118 99 R CB 1.467 31.775 30.300 0.014 0.000 1.341 99 R HN 0.619 nan 8.270 nan 0.000 0.628 100 G N 2.069 110.914 108.800 0.075 0.000 2.402 100 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.206 100 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.206 100 G C -0.429 174.496 174.900 0.041 0.000 0.637 100 G CA 0.179 45.322 45.100 0.073 0.000 0.974 100 G HN 0.386 nan 8.290 nan 0.000 0.308 101 Q N 0.370 120.194 119.800 0.040 0.000 2.893 101 Q HA 0.540 4.880 4.340 -0.000 0.000 0.331 101 Q C 0.335 176.350 176.000 0.024 0.000 0.893 101 Q CA -1.185 54.633 55.803 0.025 0.000 0.783 101 Q CB 0.868 29.618 28.738 0.020 0.000 1.440 101 Q HN 0.275 nan 8.270 nan 0.000 0.508 102 R N 2.125 122.635 120.500 0.017 0.000 4.113 102 R HA 0.022 4.362 4.340 -0.000 0.000 0.179 102 R C 0.351 176.660 176.300 0.015 0.000 1.781 102 R CA 0.361 56.469 56.100 0.015 0.000 1.402 102 R CB -1.087 29.220 30.300 0.011 0.000 1.375 102 R HN 0.803 nan 8.270 nan 0.000 0.786 103 T N -3.001 111.565 114.554 0.019 0.000 3.228 103 T HA -0.071 4.279 4.350 -0.000 0.000 0.261 103 T C 1.518 176.226 174.700 0.014 0.000 1.171 103 T CA 0.509 62.619 62.100 0.017 0.000 1.056 103 T CB -0.041 68.840 68.868 0.021 0.000 0.938 103 T HN 0.362 nan 8.240 nan 0.000 0.539 104 R N 0.778 121.286 120.500 0.013 0.000 2.206 104 R HA 0.051 4.391 4.340 -0.000 0.000 0.198 104 R C 1.930 178.235 176.300 0.008 0.000 0.986 104 R CA 1.266 57.373 56.100 0.011 0.000 1.029 104 R CB 0.176 30.482 30.300 0.010 0.000 0.966 104 R HN 0.580 nan 8.270 nan 0.000 0.487 105 T N -2.173 112.385 114.554 0.008 0.000 3.447 105 T HA 0.268 4.618 4.350 -0.000 0.000 0.218 105 T C 0.547 175.251 174.700 0.006 0.000 0.972 105 T CA -0.385 61.719 62.100 0.006 0.000 1.264 105 T CB -0.398 68.473 68.868 0.006 0.000 1.284 105 T HN 0.026 nan 8.240 nan 0.000 0.361 106 N N 1.551 120.255 118.700 0.007 0.000 2.374 106 N HA 0.645 5.385 4.740 -0.000 0.000 0.284 106 N C 0.595 176.109 175.510 0.007 0.000 1.280 106 N CA 0.529 53.583 53.050 0.006 0.000 0.963 106 N CB 0.098 38.589 38.487 0.006 0.000 1.141 106 N HN 0.942 nan 8.380 nan 0.000 0.565 107 A N -1.753 121.071 122.820 0.007 0.000 4.501 107 A HA -0.081 4.239 4.320 -0.000 0.000 0.156 107 A C 0.810 178.398 177.584 0.007 0.000 1.206 107 A CA -0.187 51.855 52.037 0.008 0.000 1.621 107 A CB -1.634 17.371 19.000 0.009 0.000 0.647 107 A HN 0.352 nan 8.150 nan 0.000 0.641 108 R N 0.882 121.385 120.500 0.006 0.000 2.395 108 R HA 0.102 4.442 4.340 -0.000 0.000 0.202 108 R C 1.557 177.860 176.300 0.005 0.000 1.088 108 R CA 1.619 57.722 56.100 0.004 0.000 1.090 108 R CB -0.934 29.368 30.300 0.003 0.000 0.876 108 R HN 0.670 nan 8.270 nan 0.000 0.477 109 T N -1.058 113.500 114.554 0.006 0.000 3.004 109 T HA 0.122 4.472 4.350 -0.000 0.000 0.243 109 T C 1.290 175.995 174.700 0.009 0.000 1.020 109 T CA 0.363 62.467 62.100 0.007 0.000 1.145 109 T CB 0.220 69.093 68.868 0.009 0.000 0.876 109 T HN 0.143 nan 8.240 nan 0.000 0.449 110 R N 0.918 121.426 120.500 0.013 0.000 2.426 110 R HA 0.352 4.692 4.340 -0.000 0.000 0.263 110 R C 0.281 176.587 176.300 0.011 0.000 0.961 110 R CA 0.089 56.199 56.100 0.017 0.000 1.086 110 R CB 0.357 30.674 30.300 0.029 0.000 1.186 110 R HN 0.230 nan 8.270 nan 0.000 0.537 111 K N -1.085 119.319 120.400 0.007 0.000 2.507 111 K HA 0.408 4.728 4.320 -0.000 0.000 0.284 111 K C -0.203 176.398 176.600 0.003 0.000 1.038 111 K CA -0.080 56.209 56.287 0.004 0.000 0.903 111 K CB 1.528 34.031 32.500 0.005 0.000 1.531 111 K HN 0.058 nan 8.250 nan 0.000 0.430 112 G N 1.133 109.934 108.800 0.001 0.000 2.601 112 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.261 112 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.261 112 G C -2.226 172.674 174.900 -0.001 0.000 1.289 112 G CA -0.227 44.874 45.100 0.001 0.000 0.920 112 G HN 0.565 nan 8.290 nan 0.000 0.571 113 P HA 0.266 nan 4.420 nan 0.000 0.270 113 P C 0.496 177.796 177.300 -0.000 0.000 1.221 113 P CA -0.007 63.093 63.100 -0.000 0.000 0.788 113 P CB 0.190 31.890 31.700 -0.001 0.000 0.904 114 R N 1.167 121.667 120.500 0.000 0.000 2.583 114 R HA -0.041 4.299 4.340 -0.000 0.000 0.274 114 R C 0.484 176.784 176.300 0.000 0.000 0.998 114 R CA 0.340 56.441 56.100 0.001 0.000 1.081 114 R CB -0.008 30.293 30.300 0.001 0.000 0.940 114 R HN 0.327 nan 8.270 nan 0.000 0.413 115 K N 1.285 121.686 120.400 0.000 0.000 2.358 115 K HA 0.077 4.397 4.320 -0.000 0.000 0.200 115 K C 0.399 176.999 176.600 0.000 0.000 1.030 115 K CA 0.241 56.528 56.287 0.000 0.000 1.097 115 K CB 0.445 32.945 32.500 0.000 0.000 0.862 115 K HN 0.784 nan 8.250 nan 0.000 0.534 116 T N -0.180 114.375 114.554 0.001 0.000 13.443 116 T HA -0.337 4.013 4.350 -0.000 0.000 0.405 116 T C -0.007 174.694 174.700 0.001 0.000 1.454 116 T CA 1.355 63.455 62.100 0.001 0.000 2.265 116 T CB -1.256 67.612 68.868 0.001 0.000 2.683 116 T HN 0.128 nan 8.240 nan 0.000 0.391 117 V N -0.095 119.820 119.914 0.001 0.000 3.598 117 V HA 0.222 4.342 4.120 -0.000 0.000 0.514 117 V C -0.075 176.020 176.094 0.001 0.000 0.682 117 V CA 0.784 63.085 62.300 0.001 0.000 2.068 117 V CB -1.300 30.523 31.823 0.001 0.000 2.488 117 V HN 2.491 nan 8.190 nan 0.000 0.512 118 A N 2.478 125.299 122.820 0.001 0.000 2.361 118 A HA 0.959 5.279 4.320 -0.000 0.000 0.297 118 A C 0.505 178.090 177.584 0.001 0.000 1.036 118 A CA 0.320 52.358 52.037 0.001 0.000 0.589 118 A CB 0.773 19.774 19.000 0.001 0.000 1.418 118 A HN 2.641 nan 8.150 nan 0.000 0.539 119 G N -0.845 107.956 108.800 0.001 0.000 4.476 119 G HA2 0.174 4.134 3.960 -0.000 0.000 0.169 119 G HA3 0.174 4.134 3.960 -0.000 0.000 0.169 119 G C -0.125 174.775 174.900 0.001 0.000 0.802 119 G CA -0.102 44.999 45.100 0.001 0.000 0.782 119 G HN 0.480 nan 8.290 nan 0.000 0.461 120 K N 1.957 122.358 120.400 0.001 0.000 2.402 120 K HA 0.246 4.566 4.320 -0.000 0.000 0.279 120 K C -0.134 176.467 176.600 0.001 0.000 1.082 120 K CA 0.711 56.999 56.287 0.001 0.000 1.080 120 K CB 0.365 32.866 32.500 0.001 0.000 0.899 120 K HN 0.380 nan 8.250 nan 0.000 0.469 121 K N 2.791 123.191 120.400 0.001 0.000 2.435 121 K HA 0.396 4.716 4.320 -0.000 0.000 0.251 121 K C -0.458 176.142 176.600 0.001 0.000 0.954 121 K CA -0.874 55.413 56.287 0.001 0.000 0.820 121 K CB 2.046 34.546 32.500 0.001 0.000 1.292 121 K HN 0.161 nan 8.250 nan 0.000 0.436 122 K N 0.348 120.748 120.400 0.001 0.000 2.245 122 K HA 0.676 4.996 4.320 -0.000 0.000 0.234 122 K C -1.004 175.597 176.600 0.001 0.000 1.021 122 K CA -0.779 55.508 56.287 0.001 0.000 0.898 122 K CB 1.709 34.210 32.500 0.001 0.000 1.163 122 K HN 0.629 nan 8.250 nan 0.000 0.459 123 A N 1.367 124.187 122.820 0.001 0.000 2.317 123 A HA 0.409 4.729 4.320 -0.000 0.000 0.327 123 A C -1.743 175.841 177.584 0.000 0.000 1.178 123 A CA -1.183 50.855 52.037 0.000 0.000 0.817 123 A CB 0.269 19.269 19.000 0.000 0.000 1.189 123 A HN 0.718 nan 8.150 nan 0.000 0.489 124 P HA 0.073 nan 4.420 nan 0.000 0.240 124 P C 0.477 177.777 177.300 0.000 0.000 1.190 124 P CA 0.227 63.328 63.100 0.000 0.000 0.781 124 P CB 0.408 32.109 31.700 0.000 0.000 0.931 125 R N 0.538 121.038 120.500 0.000 0.000 2.652 125 R HA 0.614 4.954 4.340 -0.000 0.000 0.272 125 R C 0.630 176.930 176.300 0.000 0.000 1.162 125 R CA 0.298 56.398 56.100 0.000 0.000 1.199 125 R CB 0.321 30.622 30.300 0.000 0.000 1.166 125 R HN 0.007 nan 8.270 nan 0.000 0.597 126 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 nan 56.287 nan 0.000 0.838 126 K CB 0.000 nan 32.500 nan 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543