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 2qb9_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 T N -1.359 113.195 114.554 -0.000 0.000 2.923 2 T HA 0.236 4.586 4.350 0.000 0.000 0.309 2 T C 1.625 176.325 174.700 -0.000 0.000 1.059 2 T CA 0.392 62.492 62.100 -0.000 0.000 1.133 2 T CB 0.392 69.260 68.868 -0.000 0.000 1.053 2 T HN 0.919 nan 8.240 nan 0.000 0.530 3 V N 3.700 123.614 119.914 -0.000 0.000 2.236 3 V HA -0.372 3.748 4.120 0.000 0.000 0.255 3 V C 2.691 178.785 176.094 0.000 0.000 1.068 3 V CA 2.757 65.058 62.300 -0.000 0.000 1.044 3 V CB -1.485 30.338 31.823 0.000 0.000 0.653 3 V HN 0.953 nan 8.190 nan 0.000 0.448 4 N N -0.200 118.500 118.700 0.000 0.000 2.073 4 N HA -0.287 4.453 4.740 0.000 0.000 0.199 4 N C 1.800 177.310 175.510 0.000 0.000 1.023 4 N CA 2.248 55.298 53.050 0.000 0.000 0.880 4 N CB -0.431 38.056 38.487 0.000 0.000 1.052 4 N HN 0.640 nan 8.380 nan 0.000 0.449 5 Q N 0.106 119.906 119.800 0.000 0.000 1.998 5 Q HA -0.177 4.163 4.340 0.000 0.000 0.209 5 Q C 2.168 178.168 176.000 0.000 0.000 1.002 5 Q CA 1.534 57.337 55.803 0.000 0.000 0.858 5 Q CB -0.490 28.248 28.738 0.000 0.000 0.932 5 Q HN 0.453 nan 8.270 nan 0.000 0.416 6 L N 0.324 121.547 121.223 0.000 0.000 2.129 6 L HA -0.185 4.155 4.340 0.000 0.000 0.212 6 L C 2.393 179.263 176.870 0.000 0.000 1.087 6 L CA 0.753 55.593 54.840 0.000 0.000 0.757 6 L CB -0.795 41.264 42.059 0.000 0.000 0.896 6 L HN 0.111 nan 8.230 nan 0.000 0.434 7 V N -0.031 119.883 119.914 0.000 0.000 2.594 7 V HA -0.237 3.884 4.120 0.000 0.000 0.253 7 V C 2.454 178.548 176.094 0.000 0.000 1.069 7 V CA 1.745 64.045 62.300 0.000 0.000 1.082 7 V CB -0.674 31.149 31.823 0.000 0.000 0.680 7 V HN 0.475 nan 8.190 nan 0.000 0.469 8 R N -0.442 120.058 120.500 0.000 0.000 2.225 8 R HA 0.180 4.520 4.340 0.000 0.000 0.194 8 R C 0.745 177.045 176.300 0.001 0.000 0.957 8 R CA 0.180 56.280 56.100 0.001 0.000 1.042 8 R CB 0.284 30.584 30.300 0.000 0.000 1.004 8 R HN 0.133 nan 8.270 nan 0.000 0.509 9 K N 0.956 121.356 120.400 0.001 0.000 2.827 9 K HA 0.291 4.611 4.320 0.000 0.000 0.186 9 K C -2.755 173.845 176.600 0.001 0.000 1.093 9 K CA -2.297 53.990 56.287 0.001 0.000 0.993 9 K CB 1.211 33.711 32.500 0.001 0.000 1.199 9 K HN -0.184 nan 8.250 nan 0.000 0.598 10 P HA -0.001 nan 4.420 nan 0.000 0.270 10 P C -0.536 176.764 177.300 0.000 0.000 1.221 10 P CA -0.154 62.947 63.100 0.001 0.000 0.788 10 P CB 0.516 32.217 31.700 0.001 0.000 0.904 11 R N 1.054 121.554 120.500 0.000 0.000 2.421 11 R HA 0.275 4.615 4.340 0.000 0.000 0.305 11 R C 0.070 176.370 176.300 0.000 0.000 1.039 11 R CA -0.014 56.087 56.100 0.000 0.000 1.003 11 R CB -0.361 29.939 30.300 0.000 0.000 0.959 11 R HN 0.487 nan 8.270 nan 0.000 0.427 12 A N 5.296 128.116 122.820 0.000 0.000 2.454 12 A HA 0.181 4.501 4.320 0.000 0.000 0.260 12 A C 0.961 178.545 177.584 0.001 0.000 1.106 12 A CA -0.311 51.727 52.037 0.001 0.000 0.780 12 A CB 0.451 19.451 19.000 0.001 0.000 1.044 12 A HN 0.611 nan 8.150 nan 0.000 0.498 13 R N 1.287 121.788 120.500 0.001 0.000 0.578 13 R HA 0.229 4.569 4.340 0.000 0.000 0.048 13 R C 0.339 176.639 176.300 0.001 0.000 0.480 13 R CA 0.649 56.750 56.100 0.001 0.000 2.166 13 R CB -0.302 29.998 30.300 0.001 0.000 0.498 13 R HN 0.926 nan 8.270 nan 0.000 0.803 14 K N -1.356 119.045 120.400 0.001 0.000 2.886 14 K HA 0.077 4.397 4.320 0.000 0.000 0.291 14 K C -1.211 175.390 176.600 0.002 0.000 1.057 14 K CA -0.301 55.987 56.287 0.001 0.000 0.797 14 K CB 0.504 33.004 32.500 0.000 0.000 1.490 14 K HN 0.248 nan 8.250 nan 0.000 0.365 15 V N -2.093 117.822 119.914 0.002 0.000 3.829 15 V HA 0.493 4.613 4.120 0.000 0.000 0.578 15 V C 0.248 176.343 176.094 0.002 0.000 1.802 15 V CA -0.334 61.968 62.300 0.003 0.000 2.505 15 V CB 0.429 32.255 31.823 0.004 0.000 1.157 15 V HN 0.941 nan 8.190 nan 0.000 0.649 16 A N 2.330 125.150 122.820 0.000 0.000 2.532 16 A HA 0.326 4.646 4.320 0.000 0.000 0.269 16 A C 1.042 178.625 177.584 -0.001 0.000 1.079 16 A CA 0.543 52.579 52.037 -0.001 0.000 0.800 16 A CB -0.283 18.715 19.000 -0.003 0.000 1.000 16 A HN 0.943 nan 8.150 nan 0.000 0.522 17 K N 2.411 122.812 120.400 0.001 0.000 2.181 17 K HA 0.346 4.666 4.320 0.000 0.000 0.239 17 K C 0.588 177.187 176.600 -0.002 0.000 1.073 17 K CA 0.175 56.463 56.287 0.002 0.000 0.839 17 K CB -0.256 32.248 32.500 0.006 0.000 1.116 17 K HN 0.472 nan 8.250 nan 0.000 0.518 18 S N -1.115 114.584 115.700 -0.002 0.000 2.585 18 S HA 0.182 4.652 4.470 0.000 0.000 0.277 18 S C 0.283 174.874 174.600 -0.016 0.000 1.241 18 S CA -0.718 57.478 58.200 -0.007 0.000 1.041 18 S CB 0.170 63.369 63.200 -0.001 0.000 0.987 18 S HN 0.565 nan 8.310 nan 0.000 0.512 19 N N 1.033 119.715 118.700 -0.030 0.000 2.515 19 N HA 0.050 4.790 4.740 0.000 0.000 0.185 19 N C -0.276 175.173 175.510 -0.100 0.000 1.109 19 N CA 0.494 53.509 53.050 -0.058 0.000 0.903 19 N CB 0.301 38.751 38.487 -0.062 0.000 0.969 19 N HN 0.545 nan 8.380 nan 0.000 0.450 20 V N -0.971 118.910 119.914 -0.056 0.000 2.568 20 V HA 0.338 4.458 4.120 0.000 0.000 0.276 20 V C -2.755 173.410 176.094 0.117 0.000 1.002 20 V CA -1.776 60.505 62.300 -0.031 0.000 0.879 20 V CB 1.613 33.433 31.823 -0.006 0.000 1.040 20 V HN -0.079 nan 8.190 nan 0.000 0.457 21 P HA 0.214 nan 4.420 nan 0.000 0.232 21 P C 0.976 178.175 177.300 -0.169 0.000 1.738 21 P CA 0.345 63.429 63.100 -0.025 0.000 0.948 21 P CB 0.692 32.364 31.700 -0.048 0.000 1.943 22 A N 1.481 124.264 122.820 -0.062 0.000 2.248 22 A HA 0.064 4.384 4.320 0.000 0.000 0.210 22 A C 0.853 178.289 177.584 -0.246 0.000 1.174 22 A CA -0.005 51.904 52.037 -0.212 0.000 0.750 22 A CB -1.055 17.895 19.000 -0.084 0.000 0.780 22 A HN 0.450 nan 8.150 nan 0.000 0.478 23 L N -2.502 118.580 121.223 -0.234 0.000 0.597 23 L HA -0.298 4.042 4.340 0.000 0.000 0.356 23 L C 0.638 177.457 176.870 -0.085 0.000 1.000 23 L CA 1.489 56.227 54.840 -0.170 0.000 1.223 23 L CB -0.763 41.168 42.059 -0.213 0.000 0.012 23 L HN 0.813 nan 8.230 nan 0.000 0.096 24 E N 1.460 121.634 120.200 -0.044 0.000 2.808 24 E HA -0.272 4.078 4.350 0.000 0.000 0.263 24 E C 0.797 177.383 176.600 -0.023 0.000 1.151 24 E CA 1.050 57.436 56.400 -0.023 0.000 0.750 24 E CB -1.691 27.998 29.700 -0.018 0.000 1.357 24 E HN 2.146 nan 8.360 nan 0.000 0.439 25 A N -1.250 121.554 122.820 -0.028 0.000 2.362 25 A HA -0.265 4.055 4.320 0.000 0.000 0.290 25 A C 0.314 177.887 177.584 -0.018 0.000 1.441 25 A CA 1.188 53.214 52.037 -0.019 0.000 0.743 25 A CB -2.260 16.734 19.000 -0.010 0.000 1.125 25 A HN 0.527 nan 8.150 nan 0.000 0.378 26 C N 1.713 120.997 119.300 -0.028 0.000 2.358 26 C HA 0.634 5.094 4.460 0.000 0.000 0.342 26 C C 0.312 175.291 174.990 -0.018 0.000 1.234 26 C CA -0.427 58.576 59.018 -0.026 0.000 1.969 26 C CB 1.159 28.876 27.740 -0.038 0.000 2.346 26 C HN 0.720 nan 8.230 nan 0.000 0.525 27 P HA -0.060 nan 4.420 nan 0.000 0.223 27 P C -0.137 177.160 177.300 -0.005 0.000 1.151 27 P CA 1.533 64.631 63.100 -0.004 0.000 0.787 27 P CB 0.405 32.102 31.700 -0.005 0.000 0.788 28 Q N -1.684 118.105 119.800 -0.018 0.000 2.522 28 Q HA 0.506 4.846 4.340 0.000 0.000 0.285 28 Q C -1.112 174.861 176.000 -0.045 0.000 0.982 28 Q CA -0.828 54.959 55.803 -0.026 0.000 0.805 28 Q CB 1.572 30.302 28.738 -0.014 0.000 1.457 28 Q HN -0.222 nan 8.270 nan 0.000 0.394 29 K N 0.998 121.362 120.400 -0.060 0.000 2.469 29 K HA 0.484 4.804 4.320 0.000 0.000 0.254 29 K C -1.076 175.498 176.600 -0.044 0.000 0.939 29 K CA -0.770 55.478 56.287 -0.065 0.000 0.812 29 K CB 3.182 35.612 32.500 -0.116 0.000 1.301 29 K HN 0.712 nan 8.250 nan 0.000 0.433 30 R N 0.216 120.700 120.500 -0.025 0.000 2.390 30 R HA 0.513 4.853 4.340 0.000 0.000 0.291 30 R C -0.140 176.156 176.300 -0.006 0.000 1.070 30 R CA -0.067 56.028 56.100 -0.010 0.000 1.014 30 R CB 0.764 31.064 30.300 -0.001 0.000 1.007 30 R HN 0.734 nan 8.270 nan 0.000 0.466 31 G N 1.205 110.006 108.800 0.002 0.000 2.519 31 G HA2 0.382 4.342 3.960 0.000 0.000 0.307 31 G HA3 0.382 4.342 3.960 0.000 0.000 0.307 31 G C -0.010 174.903 174.900 0.022 0.000 1.266 31 G CA -0.770 44.337 45.100 0.010 0.000 0.970 31 G HN 0.478 nan 8.290 nan 0.000 0.481 32 V N -0.220 119.711 119.914 0.028 0.000 3.174 32 V HA 0.086 4.206 4.120 0.000 0.000 0.254 32 V C 1.379 177.487 176.094 0.024 0.000 1.120 32 V CA 0.646 62.968 62.300 0.037 0.000 1.114 32 V CB -0.474 31.378 31.823 0.048 0.000 0.756 32 V HN 1.095 nan 8.190 nan 0.000 0.467 33 C N 2.545 121.856 119.300 0.018 0.000 3.443 33 C HA -0.179 4.281 4.460 0.000 0.000 0.300 33 C C 1.988 176.962 174.990 -0.027 0.000 1.072 33 C CA 0.532 59.553 59.018 0.005 0.000 2.449 33 C CB -1.839 25.901 27.740 0.001 0.000 1.474 33 C HN 0.831 nan 8.230 nan 0.000 0.523 34 T N -0.540 114.010 114.554 -0.007 0.000 2.977 34 T HA 0.034 4.384 4.350 0.000 0.000 0.271 34 T C 0.625 175.285 174.700 -0.066 0.000 1.105 34 T CA 1.780 63.865 62.100 -0.025 0.000 1.116 34 T CB 0.126 69.007 68.868 0.022 0.000 0.878 34 T HN 1.047 nan 8.240 nan 0.000 0.509 35 R N -0.157 120.298 120.500 -0.076 0.000 3.062 35 R HA 0.474 4.814 4.340 0.000 0.000 0.279 35 R C -2.254 173.907 176.300 -0.231 0.000 1.003 35 R CA -0.242 55.737 56.100 -0.202 0.000 0.872 35 R CB 0.854 31.000 30.300 -0.256 0.000 1.280 35 R HN 0.346 nan 8.270 nan 0.000 0.516 36 V N 0.365 120.047 119.914 -0.386 0.000 2.656 36 V HA 0.816 4.936 4.120 0.000 0.000 0.307 36 V C -1.243 174.594 176.094 -0.429 0.000 1.051 36 V CA -0.436 61.725 62.300 -0.232 0.000 0.893 36 V CB 1.680 33.481 31.823 -0.038 0.000 0.999 36 V HN 0.704 nan 8.190 nan 0.000 0.426 37 Y N 1.768 122.104 120.300 0.060 0.000 2.876 37 Y HA 0.839 5.389 4.550 0.000 0.000 0.318 37 Y C 0.994 176.933 175.900 0.065 0.000 1.275 37 Y CA -0.201 57.932 58.100 0.054 0.000 1.144 37 Y CB 2.124 40.609 38.460 0.043 0.000 1.376 37 Y HN 0.755 nan 8.280 nan 0.000 0.589 38 T N -2.485 112.231 114.554 0.272 0.000 4.152 38 T HA 0.176 4.526 4.350 0.000 0.000 0.237 38 T C -0.555 174.223 174.700 0.129 0.000 0.971 38 T CA -0.622 61.579 62.100 0.168 0.000 1.328 38 T CB -1.104 67.842 68.868 0.129 0.000 0.912 38 T HN 0.667 nan 8.240 nan 0.000 0.587 39 T N 0.936 115.560 114.554 0.116 0.000 2.903 39 T HA 0.398 4.748 4.350 0.000 0.000 0.314 39 T C 0.724 175.447 174.700 0.039 0.000 1.078 39 T CA -0.047 62.081 62.100 0.047 0.000 1.114 39 T CB 0.581 69.450 68.868 0.001 0.000 0.987 39 T HN 0.628 nan 8.240 nan 0.000 0.548 40 T N 0.430 114.993 114.554 0.015 0.000 2.909 40 T HA 0.526 4.876 4.350 0.000 0.000 0.289 40 T C -2.032 172.661 174.700 -0.010 0.000 1.005 40 T CA -1.624 60.482 62.100 0.009 0.000 1.084 40 T CB 0.667 69.538 68.868 0.006 0.000 0.975 40 T HN 0.650 nan 8.240 nan 0.000 0.509 41 P HA 0.213 nan 4.420 nan 0.000 0.282 41 P C 0.284 177.564 177.300 -0.034 0.000 1.286 41 P CA -0.576 62.502 63.100 -0.038 0.000 0.777 41 P CB 0.676 32.354 31.700 -0.037 0.000 1.184 42 K N -0.023 120.353 120.400 -0.041 0.000 2.774 42 K HA 0.004 4.324 4.320 0.000 0.000 0.297 42 K C 1.880 178.465 176.600 -0.025 0.000 1.044 42 K CA 0.261 56.527 56.287 -0.035 0.000 1.011 42 K CB -0.346 32.131 32.500 -0.039 0.000 1.214 42 K HN 0.406 nan 8.250 nan 0.000 0.477 43 K N 1.164 121.551 120.400 -0.023 0.000 1.973 43 K HA -0.111 4.209 4.320 0.000 0.000 0.212 43 K C -0.360 176.232 176.600 -0.014 0.000 1.047 43 K CA 1.200 57.477 56.287 -0.017 0.000 0.937 43 K CB -1.495 30.996 32.500 -0.016 0.000 0.721 43 K HN 0.362 nan 8.250 nan 0.000 0.440 44 P HA -0.167 nan 4.420 nan 0.000 0.215 44 P C -0.203 177.091 177.300 -0.011 0.000 1.157 44 P CA 1.341 64.433 63.100 -0.012 0.000 0.868 44 P CB -0.203 31.489 31.700 -0.013 0.000 0.788 45 N N -0.505 118.187 118.700 -0.014 0.000 2.364 45 N HA 0.306 5.046 4.740 0.000 0.000 0.264 45 N C -0.284 175.221 175.510 -0.008 0.000 1.263 45 N CA -0.303 52.741 53.050 -0.011 0.000 0.959 45 N CB 0.510 38.987 38.487 -0.016 0.000 1.204 45 N HN -0.018 nan 8.380 nan 0.000 0.550 46 S N -0.364 115.335 115.700 -0.002 0.000 2.599 46 S HA 0.634 5.104 4.470 0.000 0.000 0.269 46 S C -1.487 173.120 174.600 0.011 0.000 1.135 46 S CA -0.398 57.804 58.200 0.003 0.000 1.027 46 S CB 0.421 63.624 63.200 0.004 0.000 1.129 46 S HN 0.796 nan 8.310 nan 0.000 0.458 47 A N 3.791 126.621 122.820 0.017 0.000 2.809 47 A HA 0.727 5.047 4.320 0.000 0.000 0.310 47 A C -1.719 175.889 177.584 0.040 0.000 1.138 47 A CA -0.602 51.453 52.037 0.030 0.000 0.610 47 A CB 0.254 19.277 19.000 0.038 0.000 1.432 47 A HN 0.815 nan 8.150 nan 0.000 0.597 48 L N 0.646 121.905 121.223 0.060 0.000 3.083 48 L HA 0.290 4.630 4.340 0.000 0.000 0.286 48 L C -0.241 176.697 176.870 0.113 0.000 1.307 48 L CA -0.657 54.228 54.840 0.074 0.000 0.897 48 L CB 0.367 42.467 42.059 0.068 0.000 1.306 48 L HN 0.614 nan 8.230 nan 0.000 0.569 49 R N 1.621 122.202 120.500 0.134 0.000 2.474 49 R HA -0.101 4.239 4.340 0.000 0.000 0.290 49 R C -0.055 176.415 176.300 0.283 0.000 0.918 49 R CA 0.824 57.089 56.100 0.275 0.000 1.130 49 R CB -0.189 30.197 30.300 0.143 0.000 0.881 49 R HN 0.167 nan 8.270 nan 0.000 0.416 50 K N 2.474 123.034 120.400 0.267 0.000 2.264 50 K HA 0.311 4.631 4.320 0.000 0.000 0.277 50 K C -0.348 176.293 176.600 0.068 0.000 1.067 50 K CA -0.500 55.838 56.287 0.086 0.000 0.900 50 K CB 1.078 33.525 32.500 -0.090 0.000 1.124 50 K HN 0.216 nan 8.250 nan 0.000 0.469 51 V N 1.067 121.078 119.914 0.162 0.000 3.302 51 V HA 0.549 4.669 4.120 0.000 0.000 0.304 51 V C -0.195 175.988 176.094 0.147 0.000 1.209 51 V CA -0.960 61.444 62.300 0.172 0.000 1.032 51 V CB 1.594 33.539 31.823 0.203 0.000 1.219 51 V HN 1.021 nan 8.190 nan 0.000 0.469 52 C N 0.088 119.484 119.300 0.161 0.000 3.199 52 C HA 0.645 5.105 4.460 0.000 0.000 0.392 52 C C -0.739 174.347 174.990 0.159 0.000 1.050 52 C CA -0.985 58.120 59.018 0.144 0.000 1.222 52 C CB 0.859 28.642 27.740 0.072 0.000 1.595 52 C HN 0.983 nan 8.230 nan 0.000 0.560 53 R N 2.443 123.055 120.500 0.186 0.000 2.248 53 R HA 0.638 4.978 4.340 0.000 0.000 0.328 53 R C -0.450 175.907 176.300 0.095 0.000 1.067 53 R CA -0.052 56.148 56.100 0.168 0.000 0.924 53 R CB 0.542 30.981 30.300 0.232 0.000 1.013 53 R HN 0.767 nan 8.270 nan 0.000 0.454 54 V N 4.836 124.802 119.914 0.086 0.000 2.713 54 V HA 0.396 4.516 4.120 0.000 0.000 0.307 54 V C 0.256 176.383 176.094 0.054 0.000 1.052 54 V CA -0.796 61.537 62.300 0.055 0.000 0.967 54 V CB 1.704 33.550 31.823 0.038 0.000 1.019 54 V HN 0.702 nan 8.190 nan 0.000 0.459 55 R N 3.380 123.905 120.500 0.042 0.000 2.505 55 R HA 0.470 4.810 4.340 0.000 0.000 0.284 55 R C -0.573 175.753 176.300 0.043 0.000 1.324 55 R CA -0.484 55.644 56.100 0.046 0.000 1.432 55 R CB 0.159 30.482 30.300 0.039 0.000 1.107 55 R HN 0.717 nan 8.270 nan 0.000 0.587 56 L N 1.591 122.844 121.223 0.050 0.000 2.489 56 L HA -0.054 4.286 4.340 0.000 0.000 0.285 56 L C 2.046 178.949 176.870 0.055 0.000 1.259 56 L CA 0.371 55.233 54.840 0.036 0.000 0.828 56 L CB 0.349 42.428 42.059 0.033 0.000 1.094 56 L HN 0.637 nan 8.230 nan 0.000 0.524 57 T N -2.678 111.899 114.554 0.038 0.000 2.904 57 T HA -0.117 4.233 4.350 0.000 0.000 0.267 57 T C 1.384 176.124 174.700 0.066 0.000 1.059 57 T CA 0.915 63.039 62.100 0.040 0.000 1.137 57 T CB -0.397 68.485 68.868 0.022 0.000 0.879 57 T HN 0.759 nan 8.240 nan 0.000 0.467 58 N N 2.396 121.159 118.700 0.104 0.000 2.396 58 N HA 0.150 4.890 4.740 0.000 0.000 0.180 58 N C 1.305 176.942 175.510 0.211 0.000 1.028 58 N CA 0.904 54.053 53.050 0.166 0.000 0.893 58 N CB -0.781 37.824 38.487 0.197 0.000 0.967 58 N HN 0.787 nan 8.380 nan 0.000 0.440 59 G N -0.628 108.298 108.800 0.210 0.000 2.798 59 G HA2 -0.028 3.932 3.960 0.000 0.000 0.167 59 G HA3 -0.028 3.932 3.960 0.000 0.000 0.167 59 G C -1.213 173.604 174.900 -0.138 0.000 1.082 59 G CA -0.693 44.427 45.100 0.032 0.000 0.905 59 G HN 0.193 nan 8.290 nan 0.000 0.514 60 F N 0.202 120.144 119.950 -0.014 0.000 2.671 60 F HA 0.401 4.928 4.527 0.000 0.000 0.332 60 F C 0.661 176.460 175.800 -0.001 0.000 1.189 60 F CA -1.051 56.945 58.000 -0.006 0.000 0.988 60 F CB 1.913 40.901 39.000 -0.021 0.000 1.258 60 F HN 0.101 nan 8.300 nan 0.000 0.471 61 E N 3.243 123.513 120.200 0.117 0.000 2.705 61 E HA 0.069 4.419 4.350 0.000 0.000 0.272 61 E C 0.604 177.286 176.600 0.138 0.000 1.528 61 E CA -0.057 56.403 56.400 0.099 0.000 1.750 61 E CB 0.038 29.773 29.700 0.058 0.000 1.439 61 E HN 0.514 nan 8.360 nan 0.000 0.449 62 V N -1.246 118.774 119.914 0.177 0.000 3.697 62 V HA 0.316 4.436 4.120 0.000 0.000 0.285 62 V C 0.657 176.861 176.094 0.184 0.000 1.041 62 V CA -0.387 62.045 62.300 0.220 0.000 1.045 62 V CB 0.987 32.962 31.823 0.253 0.000 1.227 62 V HN 0.245 nan 8.190 nan 0.000 0.448 63 T N -1.350 113.350 114.554 0.244 0.000 2.858 63 T HA 0.849 5.199 4.350 0.000 0.000 0.285 63 T C -0.386 174.443 174.700 0.214 0.000 1.052 63 T CA -0.095 62.115 62.100 0.185 0.000 1.009 63 T CB 1.438 70.387 68.868 0.135 0.000 1.241 63 T HN 2.074 nan 8.240 nan 0.000 0.542 64 S N -0.289 115.497 115.700 0.143 0.000 2.583 64 S HA 0.421 4.891 4.470 0.000 0.000 0.294 64 S C -1.496 173.155 174.600 0.085 0.000 1.121 64 S CA -1.059 57.208 58.200 0.113 0.000 0.910 64 S CB 0.423 63.702 63.200 0.132 0.000 1.102 64 S HN 0.850 nan 8.310 nan 0.000 0.451 65 Y N 2.312 122.490 120.300 -0.203 0.000 2.357 65 Y HA 0.637 5.187 4.550 0.000 0.000 0.340 65 Y C -0.417 175.509 175.900 0.043 0.000 1.260 65 Y CA -0.823 57.185 58.100 -0.154 0.000 1.425 65 Y CB 0.573 38.820 38.460 -0.356 0.000 1.326 65 Y HN 0.693 nan 8.280 nan 0.000 0.580 66 I N 4.122 124.277 120.570 -0.691 0.000 2.502 66 I HA 0.328 4.498 4.170 0.000 0.000 0.276 66 I C 0.512 176.228 176.117 -0.667 0.000 1.057 66 I CA -0.339 60.646 61.300 -0.525 0.000 1.163 66 I CB 0.738 38.391 38.000 -0.579 0.000 1.288 66 I HN 0.729 nan 8.210 nan 0.000 0.479 67 G N 3.451 112.102 108.800 -0.249 0.000 2.554 67 G HA2 0.488 4.448 3.960 0.000 0.000 0.238 67 G HA3 0.488 4.448 3.960 0.000 0.000 0.238 67 G C 0.337 175.281 174.900 0.073 0.000 1.259 67 G CA 0.402 45.511 45.100 0.015 0.000 0.843 67 G HN 1.048 nan 8.290 nan 0.000 0.582 68 G N 0.435 109.245 108.800 0.018 0.000 2.733 68 G HA2 -0.009 3.951 3.960 0.000 0.000 0.686 68 G HA3 -0.009 3.951 3.960 0.000 0.000 0.686 68 G C -0.357 174.486 174.900 -0.095 0.000 1.373 68 G CA -0.249 44.757 45.100 -0.157 0.000 0.838 68 G HN 0.865 nan 8.290 nan 0.000 0.588 69 E N 0.484 120.631 120.200 -0.088 0.000 2.344 69 E HA 0.506 4.856 4.350 0.000 0.000 0.270 69 E C 1.115 177.724 176.600 0.014 0.000 1.021 69 E CA 1.201 57.582 56.400 -0.031 0.000 0.887 69 E CB 0.727 30.409 29.700 -0.031 0.000 0.997 69 E HN 2.171 nan 8.360 nan 0.000 0.429 70 G N 2.378 111.223 108.800 0.076 0.000 2.953 70 G HA2 -0.093 3.867 3.960 0.000 0.000 0.421 70 G HA3 -0.093 3.867 3.960 0.000 0.000 0.421 70 G C -0.646 174.422 174.900 0.280 0.000 1.531 70 G CA -0.038 45.170 45.100 0.180 0.000 0.971 70 G HN 0.942 nan 8.290 nan 0.000 0.558 71 H N -1.333 117.722 119.070 -0.024 0.000 2.904 71 H HA 0.490 5.046 4.556 0.000 0.000 0.290 71 H C 0.042 175.360 175.328 -0.016 0.000 1.437 71 H CA -0.568 55.469 56.048 -0.019 0.000 1.147 71 H CB 0.539 30.285 29.762 -0.026 0.000 1.824 71 H HN 0.951 nan 8.280 nan 0.000 0.505 72 N N 0.738 119.408 118.700 -0.050 0.000 2.338 72 N HA 0.161 4.901 4.740 0.000 0.000 0.251 72 N C -0.659 174.797 175.510 -0.090 0.000 1.199 72 N CA -0.379 52.605 53.050 -0.110 0.000 0.879 72 N CB 0.113 38.577 38.487 -0.038 0.000 1.159 72 N HN 0.463 nan 8.380 nan 0.000 0.514 73 L N 0.555 121.723 121.223 -0.091 0.000 2.313 73 L HA 0.212 4.552 4.340 0.000 0.000 0.282 73 L C 1.096 177.921 176.870 -0.074 0.000 1.092 73 L CA -0.146 54.697 54.840 0.006 0.000 0.831 73 L CB 0.999 43.175 42.059 0.194 0.000 1.159 73 L HN 0.156 nan 8.230 nan 0.000 0.442 74 Q N 1.721 121.488 119.800 -0.055 0.000 3.035 74 Q HA 0.135 4.475 4.340 0.000 0.000 0.252 74 Q C 0.620 176.562 176.000 -0.097 0.000 1.158 74 Q CA 0.159 55.917 55.803 -0.075 0.000 0.345 74 Q CB 0.422 29.130 28.738 -0.050 0.000 5.642 74 Q HN 0.587 nan 8.270 nan 0.000 0.331 75 E N -0.436 119.692 120.200 -0.120 0.000 2.357 75 E HA 0.068 4.418 4.350 0.000 0.000 0.190 75 E C 0.889 177.322 176.600 -0.278 0.000 1.022 75 E CA 0.430 56.675 56.400 -0.259 0.000 1.068 75 E CB 0.027 29.489 29.700 -0.396 0.000 1.465 75 E HN 0.331 nan 8.360 nan 0.000 0.503 76 H N 0.931 119.993 119.070 -0.013 0.000 2.842 76 H HA 0.266 4.822 4.556 0.000 0.000 0.312 76 H C -0.433 174.893 175.328 -0.004 0.000 1.137 76 H CA 0.226 56.270 56.048 -0.006 0.000 1.176 76 H CB -0.864 28.895 29.762 -0.006 0.000 1.361 76 H HN -0.034 nan 8.280 nan 0.000 0.557 77 S N 0.748 116.476 115.700 0.046 0.000 2.465 77 S HA 0.296 4.766 4.470 0.000 0.000 0.279 77 S C 0.608 175.228 174.600 0.035 0.000 1.201 77 S CA -0.851 57.372 58.200 0.038 0.000 1.053 77 S CB 1.891 65.101 63.200 0.017 0.000 0.953 77 S HN 0.025 nan 8.310 nan 0.000 0.488 78 V N 5.026 124.962 119.914 0.036 0.000 2.614 78 V HA 0.431 4.551 4.120 0.000 0.000 0.291 78 V C 0.549 176.658 176.094 0.025 0.000 1.049 78 V CA -0.287 62.031 62.300 0.030 0.000 1.038 78 V CB -0.230 31.608 31.823 0.026 0.000 0.980 78 V HN 0.960 nan 8.190 nan 0.000 0.481 79 I N 1.743 122.327 120.570 0.022 0.000 3.493 79 I HA 0.779 4.949 4.170 0.000 0.000 0.315 79 I C -1.669 174.456 176.117 0.013 0.000 1.202 79 I CA -1.235 60.078 61.300 0.022 0.000 0.943 79 I CB 2.315 40.333 38.000 0.030 0.000 1.349 79 I HN 0.427 nan 8.210 nan 0.000 0.480 80 L N 1.985 123.216 121.223 0.014 0.000 2.401 80 L HA 0.615 4.955 4.340 0.000 0.000 0.266 80 L C -0.921 175.955 176.870 0.009 0.000 0.991 80 L CA -0.552 54.291 54.840 0.004 0.000 0.818 80 L CB 1.949 44.010 42.059 0.004 0.000 1.321 80 L HN 0.395 nan 8.230 nan 0.000 0.413 81 I N 3.043 123.606 120.570 -0.012 0.000 2.488 81 I HA 0.405 4.576 4.170 0.000 0.000 0.299 81 I C 0.857 176.991 176.117 0.028 0.000 0.984 81 I CA -0.120 61.181 61.300 0.001 0.000 1.250 81 I CB 1.619 39.553 38.000 -0.109 0.000 1.389 81 I HN 0.741 nan 8.210 nan 0.000 0.488 82 R N 2.448 123.006 120.500 0.097 0.000 2.310 82 R HA 0.271 4.611 4.340 0.000 0.000 0.199 82 R C 0.305 176.691 176.300 0.143 0.000 0.891 82 R CA 0.702 56.857 56.100 0.093 0.000 1.060 82 R CB 0.713 31.059 30.300 0.078 0.000 1.188 82 R HN 0.932 nan 8.270 nan 0.000 0.607 83 G N -0.184 108.771 108.800 0.257 0.000 2.929 83 G HA2 0.006 3.966 3.960 0.000 0.000 0.335 83 G HA3 0.006 3.966 3.960 0.000 0.000 0.335 83 G C -0.291 174.716 174.900 0.179 0.000 1.054 83 G CA -0.186 45.098 45.100 0.308 0.000 1.067 83 G HN 0.570 nan 8.290 nan 0.000 0.472 84 G N 1.326 110.230 108.800 0.174 0.000 2.107 84 G HA2 0.660 4.620 3.960 0.000 0.000 0.297 84 G HA3 0.660 4.620 3.960 0.000 0.000 0.297 84 G C -0.087 174.877 174.900 0.107 0.000 1.543 84 G CA 0.038 45.247 45.100 0.182 0.000 1.115 84 G HN 0.959 nan 8.290 nan 0.000 0.550 85 R N 0.945 121.424 120.500 -0.036 0.000 2.802 85 R HA 0.280 4.620 4.340 0.000 0.000 0.264 85 R C -0.460 175.800 176.300 -0.067 0.000 0.996 85 R CA 0.335 56.374 56.100 -0.101 0.000 1.123 85 R CB 0.499 30.733 30.300 -0.110 0.000 0.996 85 R HN 0.215 nan 8.270 nan 0.000 0.444 86 V N 5.057 124.892 119.914 -0.132 0.000 2.349 86 V HA 0.136 4.256 4.120 0.000 0.000 0.284 86 V C 0.946 176.962 176.094 -0.131 0.000 1.014 86 V CA -0.587 61.621 62.300 -0.154 0.000 0.826 86 V CB 1.270 32.908 31.823 -0.309 0.000 1.009 86 V HN 0.922 nan 8.190 nan 0.000 0.431 87 K N 2.157 122.502 120.400 -0.092 0.000 2.520 87 K HA -0.162 4.158 4.320 0.000 0.000 0.197 87 K C 0.744 177.294 176.600 -0.083 0.000 1.043 87 K CA 1.505 57.748 56.287 -0.075 0.000 0.944 87 K CB 0.249 32.718 32.500 -0.052 0.000 0.770 87 K HN 0.683 nan 8.250 nan 0.000 0.480 88 D N -0.628 119.704 120.400 -0.113 0.000 2.417 88 D HA 0.076 4.716 4.640 0.000 0.000 0.207 88 D C -0.649 175.582 176.300 -0.116 0.000 1.075 88 D CA 0.152 54.089 54.000 -0.106 0.000 0.851 88 D CB 0.585 41.317 40.800 -0.113 0.000 0.976 88 D HN 0.012 nan 8.370 nan 0.000 0.505 89 L N 3.027 124.163 121.223 -0.145 0.000 2.366 89 L HA 0.361 4.701 4.340 0.000 0.000 0.266 89 L C -2.403 174.405 176.870 -0.104 0.000 1.010 89 L CA -1.656 53.108 54.840 -0.127 0.000 0.879 89 L CB 1.392 43.350 42.059 -0.168 0.000 1.228 89 L HN -0.211 nan 8.230 nan 0.000 0.439 90 P HA 0.203 nan 4.420 nan 0.000 0.272 90 P C 0.810 178.073 177.300 -0.062 0.000 1.223 90 P CA 0.572 63.630 63.100 -0.069 0.000 0.784 90 P CB 1.590 33.257 31.700 -0.055 0.000 0.923 91 G N 1.111 109.875 108.800 -0.060 0.000 2.304 91 G HA2 -0.231 3.730 3.960 0.000 0.000 0.252 91 G HA3 -0.231 3.730 3.960 0.000 0.000 0.252 91 G C -0.016 174.857 174.900 -0.045 0.000 1.014 91 G CA 0.191 45.266 45.100 -0.041 0.000 0.619 91 G HN 0.547 nan 8.290 nan 0.000 0.525 92 V N 0.966 120.836 119.914 -0.072 0.000 2.304 92 V HA 0.566 4.686 4.120 0.000 0.000 0.262 92 V C 1.007 176.995 176.094 -0.177 0.000 1.061 92 V CA 0.029 62.279 62.300 -0.082 0.000 0.872 92 V CB 0.962 32.739 31.823 -0.077 0.000 1.077 92 V HN 0.349 nan 8.190 nan 0.000 0.480 93 R N 2.433 122.748 120.500 -0.308 0.000 2.577 93 R HA 0.387 4.727 4.340 0.000 0.000 0.344 93 R C -0.786 175.130 176.300 -0.640 0.000 1.037 93 R CA 0.041 55.851 56.100 -0.483 0.000 1.102 93 R CB 0.482 30.430 30.300 -0.588 0.000 1.313 93 R HN 0.633 nan 8.270 nan 0.000 0.561 94 Y N -1.734 118.539 120.300 -0.046 0.000 2.634 94 Y HA 0.490 5.040 4.550 0.000 0.000 0.340 94 Y C -0.179 175.689 175.900 -0.054 0.000 1.058 94 Y CA -1.328 56.764 58.100 -0.012 0.000 1.081 94 Y CB 1.407 39.868 38.460 0.002 0.000 1.295 94 Y HN -0.103 nan 8.280 nan 0.000 0.487 95 H N -1.073 118.131 119.070 0.223 0.000 2.851 95 H HA 0.516 5.072 4.556 0.000 0.000 0.372 95 H C -0.986 174.397 175.328 0.091 0.000 1.158 95 H CA -0.952 55.184 56.048 0.147 0.000 1.159 95 H CB 1.756 31.582 29.762 0.107 0.000 1.757 95 H HN 0.653 nan 8.280 nan 0.000 0.546 96 T N 0.477 115.167 114.554 0.228 0.000 2.771 96 T HA 0.328 4.678 4.350 0.000 0.000 0.291 96 T C -0.084 174.662 174.700 0.078 0.000 0.954 96 T CA -0.984 61.184 62.100 0.113 0.000 1.045 96 T CB 0.567 69.476 68.868 0.069 0.000 0.917 96 T HN 0.249 nan 8.240 nan 0.000 0.484 97 V N 4.581 124.521 119.914 0.043 0.000 2.421 97 V HA 0.217 4.337 4.120 0.000 0.000 0.271 97 V C 0.927 177.027 176.094 0.011 0.000 1.031 97 V CA -0.750 61.554 62.300 0.007 0.000 1.032 97 V CB -0.709 31.115 31.823 0.001 0.000 1.009 97 V HN 0.743 nan 8.190 nan 0.000 0.477 98 R N 3.806 124.307 120.500 0.002 0.000 2.401 98 R HA 0.424 4.764 4.340 0.000 0.000 0.299 98 R C 1.367 177.687 176.300 0.032 0.000 1.064 98 R CA 0.693 56.814 56.100 0.036 0.000 1.000 98 R CB 0.501 30.851 30.300 0.083 0.000 0.973 98 R HN 1.134 nan 8.270 nan 0.000 0.438 99 G N 0.971 109.795 108.800 0.039 0.000 2.234 99 G HA2 -0.277 3.684 3.960 0.000 0.000 0.235 99 G HA3 -0.277 3.684 3.960 0.000 0.000 0.235 99 G C 0.191 175.104 174.900 0.021 0.000 0.997 99 G CA 0.060 45.179 45.100 0.031 0.000 0.623 99 G HN 0.854 nan 8.290 nan 0.000 0.514 100 A N 0.199 123.029 122.820 0.017 0.000 2.293 100 A HA 0.900 5.220 4.320 0.000 0.000 0.302 100 A C 1.478 179.072 177.584 0.016 0.000 1.119 100 A CA 0.472 52.516 52.037 0.013 0.000 0.823 100 A CB 0.549 19.553 19.000 0.008 0.000 1.097 100 A HN 1.441 nan 8.150 nan 0.000 0.491 101 L N -0.686 120.545 121.223 0.013 0.000 6.032 101 L HA -0.368 3.973 4.340 0.000 0.000 0.053 101 L C 0.819 177.699 176.870 0.016 0.000 2.286 101 L CA 1.525 56.373 54.840 0.014 0.000 1.682 101 L CB -0.833 41.235 42.059 0.014 0.000 2.737 101 L HN 0.804 nan 8.230 nan 0.000 0.986 102 D N -0.592 119.820 120.400 0.019 0.000 2.340 102 D HA 0.092 4.733 4.640 0.000 0.000 0.220 102 D C 0.376 176.691 176.300 0.025 0.000 1.039 102 D CA 0.449 54.461 54.000 0.020 0.000 0.866 102 D CB -0.219 40.594 40.800 0.022 0.000 0.913 102 D HN 0.323 nan 8.370 nan 0.000 0.523 103 C N 2.096 121.415 119.300 0.031 0.000 2.394 103 C HA 0.485 4.945 4.460 0.000 0.000 0.362 103 C C 1.306 176.321 174.990 0.041 0.000 1.268 103 C CA -0.645 58.399 59.018 0.043 0.000 1.828 103 C CB -0.898 26.871 27.740 0.048 0.000 2.442 103 C HN 0.341 nan 8.230 nan 0.000 0.549 104 S N 5.128 120.856 115.700 0.046 0.000 2.625 104 S HA 0.734 5.204 4.470 0.000 0.000 0.262 104 S C 0.244 174.878 174.600 0.056 0.000 1.223 104 S CA 0.186 58.411 58.200 0.042 0.000 0.993 104 S CB 0.788 64.008 63.200 0.034 0.000 1.051 104 S HN 1.313 nan 8.310 nan 0.000 0.562 105 G N -0.825 108.008 108.800 0.054 0.000 2.498 105 G HA2 0.546 4.506 3.960 0.000 0.000 0.312 105 G HA3 0.546 4.506 3.960 0.000 0.000 0.312 105 G C -0.914 174.025 174.900 0.065 0.000 1.230 105 G CA -0.947 44.198 45.100 0.074 0.000 0.968 105 G HN 0.853 nan 8.290 nan 0.000 0.481 106 V N 1.839 121.801 119.914 0.080 0.000 2.486 106 V HA 0.003 4.123 4.120 0.000 0.000 0.290 106 V C 0.439 176.532 176.094 -0.002 0.000 0.991 106 V CA -0.031 62.274 62.300 0.008 0.000 1.142 106 V CB -0.725 31.037 31.823 -0.101 0.000 0.926 106 V HN 0.803 nan 8.190 nan 0.000 0.472 107 K N 3.379 123.775 120.400 -0.006 0.000 2.258 107 K HA 0.391 4.711 4.320 0.000 0.000 0.264 107 K C 0.311 176.899 176.600 -0.020 0.000 1.007 107 K CA -0.362 55.921 56.287 -0.006 0.000 0.941 107 K CB 0.073 32.571 32.500 -0.003 0.000 0.966 107 K HN 0.550 nan 8.250 nan 0.000 0.480 108 D N -2.121 118.271 120.400 -0.014 0.000 2.758 108 D HA -0.224 4.416 4.640 0.000 0.000 0.191 108 D C -0.398 175.888 176.300 -0.024 0.000 1.036 108 D CA 1.664 55.654 54.000 -0.017 0.000 1.030 108 D CB -0.752 40.035 40.800 -0.022 0.000 1.109 108 D HN 0.658 nan 8.370 nan 0.000 0.430 109 R N 1.120 121.600 120.500 -0.033 0.000 2.504 109 R HA 0.056 4.396 4.340 0.000 0.000 0.291 109 R C 0.960 177.254 176.300 -0.010 0.000 0.974 109 R CA 0.763 56.837 56.100 -0.043 0.000 1.077 109 R CB 0.463 30.733 30.300 -0.050 0.000 0.926 109 R HN -0.025 nan 8.270 nan 0.000 0.407 110 K N 2.712 123.106 120.400 -0.010 0.000 2.380 110 K HA 0.104 4.424 4.320 0.000 0.000 0.200 110 K C -0.049 176.560 176.600 0.015 0.000 1.201 110 K CA 0.687 56.976 56.287 0.004 0.000 0.916 110 K CB 0.363 32.862 32.500 -0.001 0.000 1.187 110 K HN 0.622 nan 8.250 nan 0.000 0.498 111 Q N 0.393 120.200 119.800 0.012 0.000 2.235 111 Q HA 0.468 4.808 4.340 0.000 0.000 0.250 111 Q C -0.217 175.819 176.000 0.060 0.000 0.909 111 Q CA -0.029 55.791 55.803 0.027 0.000 0.910 111 Q CB 1.336 30.084 28.738 0.018 0.000 1.223 111 Q HN 0.304 nan 8.270 nan 0.000 0.432 112 A N 2.024 124.887 122.820 0.072 0.000 2.846 112 A HA -0.280 4.040 4.320 0.000 0.000 0.287 112 A C 1.094 178.768 177.584 0.151 0.000 1.469 112 A CA 1.134 53.237 52.037 0.111 0.000 0.757 112 A CB -1.397 17.707 19.000 0.174 0.000 1.033 112 A HN 0.971 nan 8.150 nan 0.000 0.516 113 R N -0.025 120.533 120.500 0.096 0.000 2.105 113 R HA -0.139 4.201 4.340 0.000 0.000 0.239 113 R C 2.611 178.960 176.300 0.082 0.000 1.135 113 R CA 1.644 57.799 56.100 0.093 0.000 0.967 113 R CB -0.307 30.024 30.300 0.052 0.000 0.861 113 R HN 0.809 nan 8.270 nan 0.000 0.442 114 S N 0.777 116.504 115.700 0.045 0.000 2.369 114 S HA -0.172 4.298 4.470 0.000 0.000 0.225 114 S C 0.460 175.051 174.600 -0.014 0.000 1.043 114 S CA 1.366 59.572 58.200 0.011 0.000 1.074 114 S CB -0.042 63.154 63.200 -0.006 0.000 0.962 114 S HN 0.197 nan 8.310 nan 0.000 0.433 115 K N -0.241 120.130 120.400 -0.049 0.000 2.258 115 K HA 0.177 4.497 4.320 0.000 0.000 0.264 115 K C -0.270 176.256 176.600 -0.122 0.000 1.007 115 K CA 0.258 56.397 56.287 -0.247 0.000 0.941 115 K CB 0.024 32.241 32.500 -0.471 0.000 0.966 115 K HN 0.507 nan 8.250 nan 0.000 0.480 116 Y N -1.081 119.205 120.300 -0.024 0.000 4.569 116 Y HA -0.219 4.332 4.550 0.000 0.000 0.237 116 Y C 0.756 176.650 175.900 -0.010 0.000 1.090 116 Y CA 0.387 58.475 58.100 -0.020 0.000 2.052 116 Y CB -2.378 36.071 38.460 -0.018 0.000 1.621 116 Y HN 1.030 nan 8.280 nan 0.000 0.682 117 G N 0.565 109.404 108.800 0.066 0.000 2.276 117 G HA2 0.002 3.962 3.960 0.000 0.000 0.217 117 G HA3 0.002 3.962 3.960 0.000 0.000 0.217 117 G C -0.559 174.379 174.900 0.063 0.000 0.402 117 G CA 0.365 45.494 45.100 0.048 0.000 1.011 117 G HN 0.857 nan 8.290 nan 0.000 0.398 118 V N 4.092 124.039 119.914 0.055 0.000 2.577 118 V HA 0.289 4.409 4.120 0.000 0.000 0.294 118 V C 0.302 176.415 176.094 0.032 0.000 1.052 118 V CA -1.469 60.859 62.300 0.047 0.000 0.891 118 V CB 1.697 33.555 31.823 0.058 0.000 1.017 118 V HN 0.755 nan 8.190 nan 0.000 0.436 119 K N 2.613 123.027 120.400 0.023 0.000 2.234 119 K HA 0.250 4.570 4.320 0.000 0.000 0.251 119 K C 0.484 177.094 176.600 0.016 0.000 1.011 119 K CA -0.520 55.777 56.287 0.017 0.000 0.889 119 K CB 0.934 33.442 32.500 0.013 0.000 1.011 119 K HN 0.565 nan 8.250 nan 0.000 0.505 120 R N 1.627 122.135 120.500 0.013 0.000 2.638 120 R HA -0.055 4.285 4.340 0.000 0.000 0.268 120 R C -1.159 175.147 176.300 0.010 0.000 1.006 120 R CA -0.710 55.397 56.100 0.011 0.000 1.088 120 R CB 0.126 30.431 30.300 0.009 0.000 0.950 120 R HN 0.488 nan 8.270 nan 0.000 0.419 121 P HA -0.180 nan 4.420 nan 0.000 0.203 121 P C -0.402 176.901 177.300 0.006 0.000 0.968 121 P CA 1.721 64.825 63.100 0.007 0.000 0.904 121 P CB 0.257 31.961 31.700 0.006 0.000 0.646 122 K N -2.782 117.621 120.400 0.004 0.000 2.999 122 K HA 0.454 4.774 4.320 0.000 0.000 0.295 122 K C 0.510 177.112 176.600 0.003 0.000 2.894 122 K CA -0.162 56.127 56.287 0.004 0.000 1.567 122 K CB -0.643 31.859 32.500 0.003 0.000 3.115 122 K HN 0.242 nan 8.250 nan 0.000 0.312 123 A N 0.000 122.821 122.820 0.002 0.000 2.254 123 A HA 0.000 4.320 4.320 0.000 0.000 0.244 123 A CA 0.000 52.038 52.037 0.002 0.000 0.836 123 A CB 0.000 19.001 19.000 0.001 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486