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 3ofa_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 2.235 116.789 114.554 -0.000 0.000 2.908 2 T HA 0.346 4.696 4.350 0.000 0.000 0.301 2 T C 1.795 176.495 174.700 -0.000 0.000 1.019 2 T CA 0.382 62.482 62.100 -0.000 0.000 1.152 2 T CB 0.816 69.684 68.868 -0.000 0.000 0.966 2 T HN 1.398 nan 8.240 nan 0.000 0.540 3 V N 2.062 121.976 119.914 -0.000 0.000 2.250 3 V HA -0.285 3.835 4.120 0.000 0.000 0.250 3 V C 2.383 178.477 176.094 -0.000 0.000 1.060 3 V CA 2.179 64.479 62.300 -0.000 0.000 1.030 3 V CB -1.181 30.642 31.823 -0.000 0.000 0.643 3 V HN 0.791 nan 8.190 nan 0.000 0.445 4 N N 0.405 119.105 118.700 -0.000 0.000 2.091 4 N HA -0.244 4.496 4.740 0.000 0.000 0.193 4 N C 2.020 177.530 175.510 0.000 0.000 1.021 4 N CA 2.240 55.290 53.050 0.000 0.000 0.862 4 N CB -0.421 38.066 38.487 0.000 0.000 1.018 4 N HN 0.696 nan 8.380 nan 0.000 0.429 5 Q N -0.893 118.907 119.800 0.000 0.000 2.124 5 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 5 Q C 1.791 177.791 176.000 0.000 0.000 0.977 5 Q CA 0.981 56.784 55.803 0.000 0.000 0.850 5 Q CB -0.074 28.664 28.738 0.000 0.000 0.901 5 Q HN 0.324 nan 8.270 nan 0.000 0.429 6 L N -0.451 120.772 121.223 0.000 0.000 2.201 6 L HA -0.141 4.199 4.340 0.000 0.000 0.212 6 L C 2.123 178.993 176.870 0.000 0.000 1.105 6 L CA 0.972 55.812 54.840 0.000 0.000 0.775 6 L CB -0.338 41.721 42.059 -0.000 0.000 0.913 6 L HN 0.036 nan 8.230 nan 0.000 0.440 7 V N -0.818 119.096 119.914 0.000 0.000 2.407 7 V HA -0.258 3.862 4.120 0.000 0.000 0.248 7 V C 2.548 178.643 176.094 0.000 0.000 1.055 7 V CA 1.576 63.876 62.300 0.000 0.000 1.049 7 V CB -0.669 31.154 31.823 0.000 0.000 0.662 7 V HN 0.409 nan 8.190 nan 0.000 0.455 8 R N 0.511 121.011 120.500 0.000 0.000 2.056 8 R HA 0.017 4.357 4.340 0.000 0.000 0.227 8 R C 1.515 177.815 176.300 0.001 0.000 1.149 8 R CA 0.836 56.936 56.100 0.001 0.000 0.937 8 R CB -0.089 30.211 30.300 0.001 0.000 0.835 8 R HN 0.274 nan 8.270 nan 0.000 0.430 9 K N 2.470 122.871 120.400 0.001 0.000 2.414 9 K HA 0.245 4.565 4.320 0.000 0.000 0.251 9 K C -2.435 174.165 176.600 0.001 0.000 1.037 9 K CA -2.119 54.169 56.287 0.001 0.000 0.980 9 K CB 1.276 33.776 32.500 0.001 0.000 1.280 9 K HN -0.086 nan 8.250 nan 0.000 0.451 10 P HA -0.003 nan 4.420 nan 0.000 0.270 10 P C -0.606 176.694 177.300 0.000 0.000 1.227 10 P CA 0.020 63.121 63.100 0.000 0.000 0.788 10 P CB 0.629 32.329 31.700 0.001 0.000 0.926 11 R N 0.224 120.725 120.500 0.000 0.000 2.594 11 R HA 0.546 4.886 4.340 0.000 0.000 0.272 11 R C -0.030 176.270 176.300 0.000 0.000 1.074 11 R CA -0.194 55.906 56.100 0.000 0.000 1.105 11 R CB 0.484 30.784 30.300 -0.000 0.000 1.008 11 R HN 0.544 nan 8.270 nan 0.000 0.472 12 A N 2.676 125.496 122.820 0.000 0.000 2.381 12 A HA 0.378 4.698 4.320 0.000 0.000 0.299 12 A C -0.721 176.863 177.584 0.000 0.000 1.049 12 A CA -0.822 51.215 52.037 0.000 0.000 0.715 12 A CB 1.350 20.351 19.000 0.001 0.000 1.222 12 A HN 0.629 nan 8.150 nan 0.000 0.428 13 R N 1.677 122.177 120.500 -0.000 0.000 2.590 13 R HA 0.241 4.581 4.340 0.000 0.000 0.274 13 R C 0.289 176.589 176.300 -0.000 0.000 1.061 13 R CA 0.109 56.209 56.100 -0.001 0.000 1.081 13 R CB 0.294 30.593 30.300 -0.001 0.000 0.984 13 R HN 0.701 nan 8.270 nan 0.000 0.448 14 K N 2.813 123.213 120.400 -0.001 0.000 2.412 14 K HA 0.173 4.493 4.320 0.000 0.000 0.281 14 K C -0.473 176.126 176.600 -0.000 0.000 1.027 14 K CA -0.694 55.593 56.287 -0.000 0.000 0.989 14 K CB 0.507 33.006 32.500 -0.001 0.000 0.935 14 K HN 0.186 nan 8.250 nan 0.000 0.475 15 V N 1.427 121.342 119.914 0.001 0.000 3.051 15 V HA 0.295 4.415 4.120 0.000 0.000 0.306 15 V C 0.418 176.512 176.094 -0.000 0.000 1.083 15 V CA -0.692 61.609 62.300 0.001 0.000 1.104 15 V CB 1.007 32.833 31.823 0.004 0.000 1.027 15 V HN 0.934 nan 8.190 nan 0.000 0.483 16 A N 2.755 125.574 122.820 -0.002 0.000 2.277 16 A HA 0.631 4.951 4.320 0.000 0.000 0.318 16 A C -0.043 177.539 177.584 -0.004 0.000 1.339 16 A CA -0.881 51.153 52.037 -0.005 0.000 0.875 16 A CB 0.207 19.202 19.000 -0.009 0.000 1.158 16 A HN 0.968 nan 8.150 nan 0.000 0.514 17 K N 1.953 122.351 120.400 -0.003 0.000 2.368 17 K HA 0.425 4.745 4.320 0.000 0.000 0.282 17 K C 0.286 176.879 176.600 -0.012 0.000 1.035 17 K CA 0.164 56.450 56.287 -0.001 0.000 0.973 17 K CB 0.899 33.402 32.500 0.005 0.000 0.957 17 K HN 0.515 nan 8.250 nan 0.000 0.474 18 S N 1.757 117.447 115.700 -0.016 0.000 2.617 18 S HA 0.123 4.593 4.470 0.000 0.000 0.269 18 S C 0.258 174.830 174.600 -0.047 0.000 1.292 18 S CA -0.660 57.521 58.200 -0.032 0.000 1.010 18 S CB 0.822 64.003 63.200 -0.032 0.000 0.944 18 S HN 0.740 nan 8.310 nan 0.000 0.536 19 N N 0.546 119.203 118.700 -0.073 0.000 2.295 19 N HA 0.190 4.930 4.740 0.000 0.000 0.221 19 N C -0.421 174.973 175.510 -0.193 0.000 1.129 19 N CA 0.055 53.040 53.050 -0.108 0.000 0.836 19 N CB 0.070 38.493 38.487 -0.107 0.000 1.040 19 N HN 0.620 nan 8.380 nan 0.000 0.494 20 V N -2.296 117.526 119.914 -0.152 0.000 2.666 20 V HA 0.426 4.546 4.120 0.000 0.000 0.261 20 V C -2.351 173.751 176.094 0.013 0.000 0.892 20 V CA -1.175 61.021 62.300 -0.174 0.000 0.937 20 V CB 1.158 32.872 31.823 -0.182 0.000 1.063 20 V HN -0.147 nan 8.190 nan 0.000 0.494 21 P HA 0.113 nan 4.420 nan 0.000 0.230 21 P C 1.066 178.138 177.300 -0.380 0.000 1.158 21 P CA 1.185 64.218 63.100 -0.112 0.000 0.769 21 P CB 0.136 31.798 31.700 -0.063 0.000 0.807 22 A N 0.874 123.495 122.820 -0.331 0.000 2.515 22 A HA -0.031 4.289 4.320 0.000 0.000 0.276 22 A C 0.689 178.030 177.584 -0.406 0.000 1.104 22 A CA -0.108 51.542 52.037 -0.644 0.000 0.822 22 A CB -1.347 17.384 19.000 -0.448 0.000 1.016 22 A HN 0.080 nan 8.150 nan 0.000 0.530 23 L N 2.097 123.006 121.223 -0.523 0.000 2.301 23 L HA -0.286 4.054 4.340 0.000 0.000 0.286 23 L C 1.670 178.507 176.870 -0.055 0.000 1.430 23 L CA 2.343 57.094 54.840 -0.147 0.000 0.806 23 L CB -0.371 41.753 42.059 0.108 0.000 0.941 23 L HN 1.038 nan 8.230 nan 0.000 0.758 24 E N -0.986 119.218 120.200 0.007 0.000 3.436 24 E HA -0.354 3.996 4.350 0.000 0.000 0.284 24 E C 0.671 177.271 176.600 -0.001 0.000 0.830 24 E CA 0.753 57.160 56.400 0.011 0.000 0.908 24 E CB -1.497 28.212 29.700 0.014 0.000 1.458 24 E HN 1.072 nan 8.360 nan 0.000 0.467 25 A N -0.620 122.191 122.820 -0.014 0.000 2.154 25 A HA -0.263 4.057 4.320 0.000 0.000 0.274 25 A C 0.474 178.054 177.584 -0.008 0.000 1.373 25 A CA 1.317 53.347 52.037 -0.012 0.000 0.751 25 A CB -2.390 16.605 19.000 -0.008 0.000 1.149 25 A HN 0.715 nan 8.150 nan 0.000 0.337 26 C N -1.069 118.226 119.300 -0.008 0.000 2.470 26 C HA 0.789 5.249 4.460 0.000 0.000 0.341 26 C C -0.314 174.675 174.990 -0.003 0.000 1.190 26 C CA -1.252 57.763 59.018 -0.005 0.000 1.904 26 C CB 0.726 28.464 27.740 -0.004 0.000 2.354 26 C HN 0.514 nan 8.230 nan 0.000 0.509 27 P HA -0.045 nan 4.420 nan 0.000 0.219 27 P C 0.111 177.412 177.300 0.002 0.000 1.146 27 P CA 1.674 64.772 63.100 -0.003 0.000 0.808 27 P CB 0.048 31.744 31.700 -0.005 0.000 0.779 28 Q N -3.158 116.644 119.800 0.003 0.000 2.959 28 Q HA 0.298 4.638 4.340 0.000 0.000 0.288 28 Q C -1.604 174.392 176.000 -0.007 0.000 0.911 28 Q CA -0.707 55.099 55.803 0.006 0.000 0.800 28 Q CB 0.973 29.716 28.738 0.009 0.000 1.645 28 Q HN -0.083 nan 8.270 nan 0.000 0.454 29 K N 0.570 120.959 120.400 -0.019 0.000 2.444 29 K HA 0.600 4.920 4.320 0.000 0.000 0.252 29 K C -0.844 175.739 176.600 -0.028 0.000 0.993 29 K CA -0.938 55.333 56.287 -0.026 0.000 0.847 29 K CB 3.082 35.557 32.500 -0.041 0.000 1.340 29 K HN 0.624 nan 8.250 nan 0.000 0.446 30 R N 0.610 121.099 120.500 -0.019 0.000 2.294 30 R HA 0.469 4.809 4.340 0.000 0.000 0.319 30 R C -0.538 175.751 176.300 -0.019 0.000 0.984 30 R CA -0.215 55.876 56.100 -0.016 0.000 0.861 30 R CB 1.064 31.360 30.300 -0.006 0.000 1.104 30 R HN 0.830 nan 8.270 nan 0.000 0.451 31 G N 0.888 109.674 108.800 -0.025 0.000 3.105 31 G HA2 0.435 4.395 3.960 0.000 0.000 0.277 31 G HA3 0.435 4.395 3.960 0.000 0.000 0.277 31 G C -0.333 174.555 174.900 -0.021 0.000 1.375 31 G CA -0.563 44.520 45.100 -0.028 0.000 0.962 31 G HN 0.379 nan 8.290 nan 0.000 0.541 32 V N -0.811 119.089 119.914 -0.024 0.000 3.497 32 V HA 0.132 4.252 4.120 0.000 0.000 0.272 32 V C 0.830 176.899 176.094 -0.041 0.000 1.474 32 V CA 0.194 62.487 62.300 -0.012 0.000 1.025 32 V CB -0.680 31.151 31.823 0.012 0.000 0.820 32 V HN 1.716 nan 8.190 nan 0.000 0.437 33 C N 1.203 120.462 119.300 -0.068 0.000 1.711 33 C HA -0.196 4.264 4.460 0.000 0.000 0.219 33 C C 1.626 176.529 174.990 -0.145 0.000 0.848 33 C CA 0.037 58.990 59.018 -0.108 0.000 3.224 33 C CB -2.840 24.827 27.740 -0.123 0.000 1.832 33 C HN 0.637 nan 8.230 nan 0.000 0.246 34 T N 1.963 116.430 114.554 -0.144 0.000 2.622 34 T HA -0.088 4.262 4.350 0.000 0.000 0.266 34 T C 0.941 175.498 174.700 -0.239 0.000 1.047 34 T CA 1.831 63.831 62.100 -0.168 0.000 1.159 34 T CB -0.052 68.749 68.868 -0.113 0.000 0.863 34 T HN 0.965 nan 8.240 nan 0.000 0.422 35 R N 0.062 120.373 120.500 -0.316 0.000 2.854 35 R HA 0.690 5.030 4.340 0.000 0.000 0.271 35 R C -1.672 174.242 176.300 -0.644 0.000 0.994 35 R CA -0.740 55.016 56.100 -0.574 0.000 0.945 35 R CB 2.020 31.783 30.300 -0.896 0.000 1.194 35 R HN 0.042 nan 8.270 nan 0.000 0.476 36 V N 3.062 122.578 119.914 -0.664 0.000 2.289 36 V HA 0.359 4.479 4.120 0.000 0.000 0.272 36 V C -0.790 175.178 176.094 -0.210 0.000 1.026 36 V CA -0.546 61.537 62.300 -0.362 0.000 0.807 36 V CB 0.060 31.801 31.823 -0.137 0.000 1.044 36 V HN 0.612 nan 8.190 nan 0.000 0.443 37 Y N 1.853 122.143 120.300 -0.017 0.000 2.654 37 Y HA 0.771 5.321 4.550 0.000 0.000 0.328 37 Y C 0.850 176.742 175.900 -0.012 0.000 1.174 37 Y CA -0.915 57.179 58.100 -0.010 0.000 1.293 37 Y CB 2.306 40.759 38.460 -0.011 0.000 1.464 37 Y HN 0.480 nan 8.280 nan 0.000 0.559 38 T N -0.967 113.701 114.554 0.190 0.000 3.237 38 T HA 0.512 4.862 4.350 0.000 0.000 0.319 38 T C -0.896 173.834 174.700 0.051 0.000 1.037 38 T CA -0.758 61.392 62.100 0.083 0.000 1.048 38 T CB 1.059 69.962 68.868 0.057 0.000 1.081 38 T HN 0.757 nan 8.240 nan 0.000 0.455 39 T N -0.037 114.544 114.554 0.045 0.000 2.888 39 T HA 0.834 5.184 4.350 0.000 0.000 0.288 39 T C 0.396 175.118 174.700 0.038 0.000 1.063 39 T CA -0.466 61.653 62.100 0.032 0.000 1.010 39 T CB 1.425 70.317 68.868 0.039 0.000 1.214 39 T HN 1.071 nan 8.240 nan 0.000 0.533 40 T N -0.446 114.126 114.554 0.029 0.000 2.902 40 T HA 0.764 5.114 4.350 0.000 0.000 0.280 40 T C -2.626 172.099 174.700 0.041 0.000 0.992 40 T CA -1.361 60.759 62.100 0.033 0.000 1.015 40 T CB 0.650 69.530 68.868 0.021 0.000 1.044 40 T HN 0.548 nan 8.240 nan 0.000 0.520 41 P HA 0.521 nan 4.420 nan 0.000 0.317 41 P C -0.934 176.385 177.300 0.031 0.000 1.301 41 P CA -1.103 62.023 63.100 0.045 0.000 0.799 41 P CB 0.756 32.488 31.700 0.053 0.000 1.344 42 K N 0.416 120.832 120.400 0.027 0.000 2.270 42 K HA 0.092 4.412 4.320 0.000 0.000 0.276 42 K C 0.764 177.374 176.600 0.016 0.000 1.023 42 K CA -0.021 56.277 56.287 0.019 0.000 0.955 42 K CB 0.248 32.757 32.500 0.016 0.000 0.975 42 K HN 0.263 nan 8.250 nan 0.000 0.471 43 K N 1.837 122.245 120.400 0.013 0.000 2.274 43 K HA -0.308 4.012 4.320 0.000 0.000 0.197 43 K C -0.971 175.636 176.600 0.011 0.000 0.690 43 K CA 2.522 58.815 56.287 0.010 0.000 1.049 43 K CB -2.327 30.178 32.500 0.008 0.000 0.632 43 K HN 0.588 nan 8.250 nan 0.000 0.835 44 P HA -0.176 nan 4.420 nan 0.000 0.216 44 P C -0.264 177.044 177.300 0.013 0.000 1.153 44 P CA 1.605 64.712 63.100 0.010 0.000 0.858 44 P CB -0.183 31.522 31.700 0.009 0.000 0.789 45 N N -0.622 118.088 118.700 0.017 0.000 2.434 45 N HA 0.327 5.067 4.740 0.000 0.000 0.266 45 N C -0.353 175.170 175.510 0.022 0.000 1.223 45 N CA -0.299 52.764 53.050 0.021 0.000 0.972 45 N CB 0.646 39.149 38.487 0.027 0.000 1.207 45 N HN -0.073 nan 8.380 nan 0.000 0.525 46 S N -0.403 115.312 115.700 0.025 0.000 2.603 46 S HA 0.728 5.198 4.470 0.000 0.000 0.274 46 S C -1.456 173.161 174.600 0.029 0.000 1.168 46 S CA -0.341 57.873 58.200 0.025 0.000 0.963 46 S CB 1.040 64.251 63.200 0.018 0.000 1.078 46 S HN 0.772 nan 8.310 nan 0.000 0.477 47 A N 2.957 125.797 122.820 0.033 0.000 3.281 47 A HA 0.812 5.132 4.320 0.000 0.000 0.302 47 A C -2.278 175.327 177.584 0.035 0.000 1.115 47 A CA -0.512 51.547 52.037 0.036 0.000 0.595 47 A CB 0.392 19.423 19.000 0.051 0.000 1.518 47 A HN 0.926 nan 8.150 nan 0.000 0.674 48 L N 0.761 122.006 121.223 0.036 0.000 2.480 48 L HA 0.534 4.874 4.340 0.000 0.000 0.253 48 L C -0.388 176.501 176.870 0.031 0.000 1.324 48 L CA -0.039 54.819 54.840 0.030 0.000 0.916 48 L CB 0.811 42.882 42.059 0.020 0.000 1.160 48 L HN 0.596 nan 8.230 nan 0.000 0.503 49 R N 1.336 121.862 120.500 0.044 0.000 2.490 49 R HA 0.432 4.772 4.340 0.000 0.000 0.280 49 R C -0.267 175.997 176.300 -0.061 0.000 1.077 49 R CA -0.432 55.684 56.100 0.027 0.000 1.065 49 R CB 0.417 30.804 30.300 0.146 0.000 1.003 49 R HN 0.116 nan 8.270 nan 0.000 0.470 50 K N 1.451 121.722 120.400 -0.215 0.000 2.183 50 K HA 0.484 4.804 4.320 0.000 0.000 0.274 50 K C -0.432 175.952 176.600 -0.360 0.000 1.009 50 K CA -0.466 55.701 56.287 -0.201 0.000 0.888 50 K CB 1.252 33.688 32.500 -0.108 0.000 1.078 50 K HN 0.429 nan 8.250 nan 0.000 0.459 51 V N -1.687 118.121 119.914 -0.176 0.000 3.065 51 V HA 0.754 4.874 4.120 0.000 0.000 0.312 51 V C -1.117 174.901 176.094 -0.127 0.000 1.412 51 V CA -1.163 61.049 62.300 -0.146 0.000 1.039 51 V CB 1.657 33.468 31.823 -0.020 0.000 1.077 51 V HN 0.990 nan 8.190 nan 0.000 0.473 52 C N -0.881 118.361 119.300 -0.097 0.000 3.234 52 C HA 0.652 5.112 4.460 0.000 0.000 0.439 52 C C -0.625 174.303 174.990 -0.103 0.000 0.946 52 C CA -0.729 58.202 59.018 -0.146 0.000 1.193 52 C CB 0.399 28.031 27.740 -0.180 0.000 1.579 52 C HN 1.101 nan 8.230 nan 0.000 0.614 53 R N 1.418 121.843 120.500 -0.124 0.000 2.694 53 R HA 0.622 4.962 4.340 0.000 0.000 0.268 53 R C -0.629 175.614 176.300 -0.095 0.000 1.061 53 R CA 0.061 56.117 56.100 -0.073 0.000 1.133 53 R CB 0.869 31.135 30.300 -0.056 0.000 1.020 53 R HN 0.745 nan 8.270 nan 0.000 0.475 54 V N 3.213 123.085 119.914 -0.070 0.000 2.707 54 V HA 0.163 4.283 4.120 0.000 0.000 0.271 54 V C -0.393 175.668 176.094 -0.054 0.000 1.013 54 V CA -0.734 61.522 62.300 -0.074 0.000 0.908 54 V CB 1.182 32.953 31.823 -0.088 0.000 1.051 54 V HN 0.700 nan 8.190 nan 0.000 0.476 55 R N 4.202 124.679 120.500 -0.038 0.000 2.449 55 R HA 0.444 4.784 4.340 0.000 0.000 0.296 55 R C -0.582 175.711 176.300 -0.012 0.000 1.047 55 R CA -0.037 56.054 56.100 -0.015 0.000 1.018 55 R CB 0.435 30.729 30.300 -0.010 0.000 0.962 55 R HN 0.660 nan 8.270 nan 0.000 0.428 56 L N 2.888 124.115 121.223 0.007 0.000 2.399 56 L HA 0.133 4.473 4.340 0.000 0.000 0.265 56 L C 1.944 178.831 176.870 0.027 0.000 1.089 56 L CA -0.298 54.545 54.840 0.006 0.000 0.802 56 L CB 1.468 43.530 42.059 0.005 0.000 1.180 56 L HN 0.786 nan 8.230 nan 0.000 0.454 57 T N -0.012 114.554 114.554 0.019 0.000 2.833 57 T HA -0.153 4.197 4.350 0.000 0.000 0.269 57 T C 1.423 176.148 174.700 0.041 0.000 1.054 57 T CA 1.894 64.008 62.100 0.023 0.000 1.135 57 T CB -0.239 68.638 68.868 0.015 0.000 0.869 57 T HN 0.757 nan 8.240 nan 0.000 0.466 58 N N 0.377 119.122 118.700 0.074 0.000 2.521 58 N HA 0.196 4.936 4.740 0.000 0.000 0.188 58 N C 1.473 177.060 175.510 0.127 0.000 1.146 58 N CA 1.289 54.409 53.050 0.117 0.000 0.893 58 N CB -0.468 38.125 38.487 0.177 0.000 0.975 58 N HN 0.630 nan 8.380 nan 0.000 0.451 59 G N -0.717 108.134 108.800 0.086 0.000 2.308 59 G HA2 -0.254 3.706 3.960 0.000 0.000 0.221 59 G HA3 -0.254 3.706 3.960 0.000 0.000 0.221 59 G C -0.048 174.850 174.900 -0.003 0.000 1.032 59 G CA -0.102 45.002 45.100 0.007 0.000 0.623 59 G HN 0.276 nan 8.290 nan 0.000 0.506 60 F N 2.164 122.095 119.950 -0.032 0.000 2.629 60 F HA 0.433 4.960 4.527 0.000 0.000 0.369 60 F C 1.008 176.775 175.800 -0.055 0.000 1.125 60 F CA 1.106 59.084 58.000 -0.038 0.000 1.330 60 F CB 0.617 39.587 39.000 -0.049 0.000 1.071 60 F HN 0.244 nan 8.300 nan 0.000 0.595 61 E N 2.307 122.585 120.200 0.131 0.000 2.158 61 E HA 0.588 4.938 4.350 0.000 0.000 0.271 61 E C -1.673 174.958 176.600 0.052 0.000 0.911 61 E CA -0.667 55.767 56.400 0.055 0.000 0.767 61 E CB 1.705 31.419 29.700 0.023 0.000 1.120 61 E HN 0.441 nan 8.360 nan 0.000 0.405 62 V N 3.634 123.538 119.914 -0.016 0.000 2.841 62 V HA 0.392 4.512 4.120 0.000 0.000 0.310 62 V C -0.442 175.637 176.094 -0.025 0.000 1.090 62 V CA -0.489 61.790 62.300 -0.036 0.000 0.930 62 V CB 2.252 33.929 31.823 -0.243 0.000 1.014 62 V HN 0.853 nan 8.190 nan 0.000 0.425 63 T N 3.817 118.400 114.554 0.048 0.000 2.907 63 T HA 0.582 4.932 4.350 0.000 0.000 0.298 63 T C -0.188 174.567 174.700 0.092 0.000 1.017 63 T CA 0.617 62.752 62.100 0.057 0.000 1.118 63 T CB 0.935 69.855 68.868 0.087 0.000 0.948 63 T HN 1.203 nan 8.240 nan 0.000 0.531 64 S N 3.280 119.011 115.700 0.052 0.000 2.618 64 S HA 0.562 5.032 4.470 0.000 0.000 0.277 64 S C -1.631 172.995 174.600 0.043 0.000 1.138 64 S CA -0.883 57.369 58.200 0.087 0.000 0.844 64 S CB 1.366 64.594 63.200 0.048 0.000 1.127 64 S HN 0.784 nan 8.310 nan 0.000 0.474 65 Y N 2.114 122.331 120.300 -0.139 0.000 2.419 65 Y HA 0.710 5.260 4.550 0.000 0.000 0.328 65 Y C -0.516 175.260 175.900 -0.207 0.000 1.162 65 Y CA -0.799 57.163 58.100 -0.230 0.000 1.174 65 Y CB 1.078 39.251 38.460 -0.477 0.000 1.228 65 Y HN 0.630 nan 8.280 nan 0.000 0.473 66 I N 5.733 125.988 120.570 -0.525 0.000 2.502 66 I HA 0.345 4.515 4.170 0.000 0.000 0.276 66 I C 0.539 176.548 176.117 -0.180 0.000 1.057 66 I CA -0.670 60.457 61.300 -0.289 0.000 1.163 66 I CB 0.680 38.436 38.000 -0.407 0.000 1.288 66 I HN 0.793 nan 8.210 nan 0.000 0.479 67 G N 3.368 112.291 108.800 0.204 0.000 2.569 67 G HA2 0.568 4.528 3.960 0.000 0.000 0.249 67 G HA3 0.568 4.528 3.960 0.000 0.000 0.249 67 G C 0.315 175.477 174.900 0.436 0.000 1.216 67 G CA 0.537 45.920 45.100 0.471 0.000 0.845 67 G HN 0.965 nan 8.290 nan 0.000 0.568 68 G N -0.188 108.869 108.800 0.427 0.000 2.631 68 G HA2 -0.080 3.880 3.960 0.000 0.000 0.504 68 G HA3 -0.080 3.880 3.960 0.000 0.000 0.504 68 G C -0.486 174.449 174.900 0.058 0.000 1.306 68 G CA -0.392 44.775 45.100 0.113 0.000 0.897 68 G HN 0.788 nan 8.290 nan 0.000 0.520 69 E N 0.654 120.844 120.200 -0.015 0.000 2.073 69 E HA 0.526 4.877 4.350 0.000 0.000 0.269 69 E C 0.505 177.113 176.600 0.013 0.000 0.917 69 E CA 0.228 56.628 56.400 -0.001 0.000 0.757 69 E CB 1.102 30.784 29.700 -0.031 0.000 1.111 69 E HN 2.112 nan 8.360 nan 0.000 0.410 70 G N 2.926 111.742 108.800 0.026 0.000 2.692 70 G HA2 -0.022 3.938 3.960 0.000 0.000 0.686 70 G HA3 -0.022 3.938 3.960 0.000 0.000 0.686 70 G C -0.921 174.024 174.900 0.075 0.000 1.243 70 G CA -0.397 44.693 45.100 -0.015 0.000 0.782 70 G HN 0.906 nan 8.290 nan 0.000 0.625 71 H N -1.019 118.049 119.070 -0.004 0.000 2.951 71 H HA 0.591 5.147 4.556 0.000 0.000 0.292 71 H C 0.612 175.936 175.328 -0.006 0.000 1.412 71 H CA -0.127 55.921 56.048 -0.000 0.000 1.206 71 H CB -0.108 29.650 29.762 -0.006 0.000 1.862 71 H HN 0.660 nan 8.280 nan 0.000 0.502 72 N N 1.085 119.907 118.700 0.204 0.000 2.227 72 N HA 0.042 4.782 4.740 0.000 0.000 0.203 72 N C -0.349 175.352 175.510 0.318 0.000 1.037 72 N CA 0.284 53.422 53.050 0.147 0.000 1.005 72 N CB -0.184 38.357 38.487 0.090 0.000 1.214 72 N HN 0.580 nan 8.380 nan 0.000 0.527 73 L N 2.050 123.391 121.223 0.196 0.000 3.040 73 L HA -0.184 4.156 4.340 0.000 0.000 0.594 73 L C 0.089 177.015 176.870 0.094 0.000 1.002 73 L CA 0.864 55.770 54.840 0.110 0.000 1.305 73 L CB -1.442 40.599 42.059 -0.030 0.000 1.539 73 L HN 0.905 nan 8.230 nan 0.000 0.746 74 Q N 1.930 121.750 119.800 0.032 0.000 2.878 74 Q HA 0.447 4.787 4.340 0.000 0.000 0.341 74 Q C 0.566 176.542 176.000 -0.040 0.000 0.824 74 Q CA -0.292 55.511 55.803 0.000 0.000 0.811 74 Q CB 1.224 29.975 28.738 0.021 0.000 1.364 74 Q HN 0.312 nan 8.270 nan 0.000 0.514 75 E N 0.782 120.945 120.200 -0.062 0.000 3.083 75 E HA -0.327 4.023 4.350 0.000 0.000 0.249 75 E C 1.597 178.044 176.600 -0.254 0.000 0.926 75 E CA 2.662 58.980 56.400 -0.138 0.000 1.459 75 E CB -1.308 28.400 29.700 0.013 0.000 1.494 75 E HN 0.712 nan 8.360 nan 0.000 0.424 76 H N 0.413 119.465 119.070 -0.029 0.000 2.431 76 H HA 0.205 4.762 4.556 0.000 0.000 0.335 76 H C 0.364 175.673 175.328 -0.032 0.000 1.259 76 H CA 0.992 57.022 56.048 -0.029 0.000 1.907 76 H CB -0.016 29.734 29.762 -0.020 0.000 1.549 76 H HN 0.223 nan 8.280 nan 0.000 0.633 77 S N -0.043 115.730 115.700 0.122 0.000 3.025 77 S HA -0.125 4.345 4.470 0.000 0.000 0.857 77 S C -0.560 174.056 174.600 0.026 0.000 0.978 77 S CA -0.058 58.170 58.200 0.048 0.000 1.339 77 S CB -0.625 62.585 63.200 0.017 0.000 0.955 77 S HN 0.322 nan 8.310 nan 0.000 0.248 78 V N 5.276 125.201 119.914 0.018 0.000 2.350 78 V HA 0.649 4.769 4.120 0.000 0.000 0.276 78 V C 0.859 176.951 176.094 -0.002 0.000 1.028 78 V CA -0.289 62.015 62.300 0.007 0.000 0.860 78 V CB 0.826 32.654 31.823 0.009 0.000 0.990 78 V HN 0.758 nan 8.190 nan 0.000 0.453 79 I N 2.562 123.125 120.570 -0.013 0.000 3.617 79 I HA 0.717 4.887 4.170 0.000 0.000 0.283 79 I C -1.477 174.631 176.117 -0.015 0.000 1.160 79 I CA -1.193 60.097 61.300 -0.016 0.000 1.084 79 I CB 2.228 40.209 38.000 -0.032 0.000 1.365 79 I HN 0.404 nan 8.210 nan 0.000 0.494 80 L N 2.473 123.689 121.223 -0.012 0.000 2.485 80 L HA 0.508 4.848 4.340 0.000 0.000 0.260 80 L C -0.469 176.401 176.870 -0.000 0.000 0.998 80 L CA -0.294 54.541 54.840 -0.008 0.000 0.883 80 L CB 0.978 43.037 42.059 -0.001 0.000 1.196 80 L HN 0.554 nan 8.230 nan 0.000 0.443 81 I N 3.351 123.912 120.570 -0.015 0.000 2.813 81 I HA 0.033 4.203 4.170 0.000 0.000 0.287 81 I C 1.063 177.206 176.117 0.043 0.000 1.196 81 I CA 0.549 61.848 61.300 -0.001 0.000 1.421 81 I CB 0.714 38.658 38.000 -0.095 0.000 1.365 81 I HN 0.863 nan 8.210 nan 0.000 0.591 82 R N 4.525 125.092 120.500 0.111 0.000 2.492 82 R HA 0.321 4.661 4.340 0.000 0.000 0.219 82 R C 0.301 176.663 176.300 0.104 0.000 0.886 82 R CA 0.591 56.745 56.100 0.089 0.000 1.003 82 R CB 0.520 30.857 30.300 0.061 0.000 1.345 82 R HN 0.894 nan 8.270 nan 0.000 0.631 83 G N -0.488 108.429 108.800 0.194 0.000 2.619 83 G HA2 0.316 4.276 3.960 0.000 0.000 0.686 83 G HA3 0.316 4.276 3.960 0.000 0.000 0.686 83 G C -0.132 174.757 174.900 -0.018 0.000 1.256 83 G CA -0.493 44.657 45.100 0.084 0.000 0.826 83 G HN 1.007 nan 8.290 nan 0.000 0.619 84 G N -0.500 108.232 108.800 -0.113 0.000 3.322 84 G HA2 0.417 4.377 3.960 0.000 0.000 0.686 84 G HA3 0.417 4.377 3.960 0.000 0.000 0.686 84 G C 0.186 175.058 174.900 -0.047 0.000 1.015 84 G CA 0.667 45.678 45.100 -0.149 0.000 0.826 84 G HN 2.185 nan 8.290 nan 0.000 0.538 85 R N -0.169 120.285 120.500 -0.076 0.000 2.745 85 R HA 0.763 5.103 4.340 0.000 0.000 0.251 85 R C -0.159 176.171 176.300 0.050 0.000 1.257 85 R CA -0.150 55.929 56.100 -0.034 0.000 1.102 85 R CB 0.673 30.928 30.300 -0.075 0.000 1.151 85 R HN 0.831 nan 8.270 nan 0.000 0.571 86 V N 1.288 121.193 119.914 -0.015 0.000 2.850 86 V HA 0.107 4.227 4.120 0.000 0.000 0.284 86 V C -0.957 175.107 176.094 -0.050 0.000 0.940 86 V CA -0.885 61.368 62.300 -0.079 0.000 1.131 86 V CB 0.645 32.337 31.823 -0.218 0.000 1.024 86 V HN 0.823 nan 8.190 nan 0.000 0.513 87 K N 0.354 120.731 120.400 -0.038 0.000 2.395 87 K HA 0.348 4.668 4.320 0.000 0.000 0.283 87 K C 0.016 176.610 176.600 -0.011 0.000 1.068 87 K CA 0.514 56.788 56.287 -0.021 0.000 1.039 87 K CB 0.827 33.314 32.500 -0.023 0.000 0.924 87 K HN 0.365 nan 8.250 nan 0.000 0.468 88 D N 1.226 121.628 120.400 0.004 0.000 2.707 88 D HA -0.080 4.560 4.640 0.000 0.000 0.328 88 D C -1.061 175.260 176.300 0.034 0.000 0.378 88 D CA 0.121 54.132 54.000 0.019 0.000 0.902 88 D CB -0.377 40.435 40.800 0.021 0.000 1.511 88 D HN 0.404 nan 8.370 nan 0.000 0.658 89 L N 2.919 124.165 121.223 0.039 0.000 2.360 89 L HA 0.489 4.829 4.340 0.000 0.000 0.265 89 L C -2.327 174.567 176.870 0.040 0.000 1.066 89 L CA -1.248 53.627 54.840 0.057 0.000 0.929 89 L CB 0.161 42.282 42.059 0.102 0.000 1.306 89 L HN -0.038 nan 8.230 nan 0.000 0.434 90 P HA 0.262 nan 4.420 nan 0.000 0.268 90 P C 0.946 178.269 177.300 0.037 0.000 1.204 90 P CA 0.407 63.522 63.100 0.024 0.000 0.768 90 P CB 0.948 32.660 31.700 0.021 0.000 0.842 91 G N 0.976 109.797 108.800 0.035 0.000 2.175 91 G HA2 -0.172 3.788 3.960 0.000 0.000 0.244 91 G HA3 -0.172 3.788 3.960 0.000 0.000 0.244 91 G C -0.211 174.739 174.900 0.082 0.000 0.982 91 G CA -0.149 44.984 45.100 0.055 0.000 0.641 91 G HN 0.528 nan 8.290 nan 0.000 0.527 92 V N 0.834 120.791 119.914 0.072 0.000 2.334 92 V HA 0.574 4.694 4.120 0.000 0.000 0.281 92 V C 0.924 177.047 176.094 0.048 0.000 1.016 92 V CA -0.527 61.835 62.300 0.104 0.000 0.832 92 V CB 1.300 33.190 31.823 0.112 0.000 0.999 92 V HN 0.333 nan 8.190 nan 0.000 0.439 93 R N 3.099 123.617 120.500 0.030 0.000 2.535 93 R HA 0.365 4.705 4.340 0.000 0.000 0.323 93 R C -0.944 175.045 176.300 -0.518 0.000 0.979 93 R CA 0.038 55.954 56.100 -0.307 0.000 1.120 93 R CB 0.704 30.686 30.300 -0.529 0.000 1.306 93 R HN 0.723 nan 8.270 nan 0.000 0.540 94 Y N -1.342 119.013 120.300 0.090 0.000 2.597 94 Y HA 0.445 4.995 4.550 0.000 0.000 0.340 94 Y C 0.100 176.120 175.900 0.200 0.000 1.097 94 Y CA -1.302 56.874 58.100 0.128 0.000 1.037 94 Y CB 1.511 40.001 38.460 0.049 0.000 1.305 94 Y HN -0.118 nan 8.280 nan 0.000 0.463 95 H N -0.075 119.099 119.070 0.172 0.000 2.670 95 H HA 0.440 4.996 4.556 0.000 0.000 0.361 95 H C -0.887 174.494 175.328 0.088 0.000 1.169 95 H CA -1.055 55.074 56.048 0.136 0.000 1.198 95 H CB 2.486 32.293 29.762 0.074 0.000 1.700 95 H HN 0.688 nan 8.280 nan 0.000 0.542 96 T N -0.107 114.543 114.554 0.161 0.000 2.910 96 T HA 0.180 4.530 4.350 0.000 0.000 0.323 96 T C 0.330 175.062 174.700 0.054 0.000 1.091 96 T CA -0.820 61.319 62.100 0.065 0.000 0.960 96 T CB -0.219 68.645 68.868 -0.006 0.000 1.024 96 T HN 0.230 nan 8.240 nan 0.000 0.509 97 V N 5.121 125.061 119.914 0.043 0.000 2.725 97 V HA -0.075 4.045 4.120 0.000 0.000 0.283 97 V C 1.039 177.144 176.094 0.018 0.000 0.977 97 V CA 0.335 62.646 62.300 0.018 0.000 1.184 97 V CB -1.114 30.713 31.823 0.007 0.000 0.863 97 V HN 0.721 nan 8.190 nan 0.000 0.459 98 R N 4.639 125.154 120.500 0.024 0.000 2.399 98 R HA 0.366 4.706 4.340 0.000 0.000 0.324 98 R C 1.261 177.589 176.300 0.048 0.000 1.030 98 R CA 0.732 56.864 56.100 0.054 0.000 0.984 98 R CB 0.177 30.546 30.300 0.114 0.000 0.961 98 R HN 1.070 nan 8.270 nan 0.000 0.433 99 G N 0.728 109.554 108.800 0.043 0.000 2.227 99 G HA2 -0.168 3.792 3.960 0.000 0.000 0.168 99 G HA3 -0.168 3.792 3.960 0.000 0.000 0.168 99 G C -0.103 174.812 174.900 0.025 0.000 1.006 99 G CA -0.105 45.018 45.100 0.039 0.000 0.684 99 G HN 0.805 nan 8.290 nan 0.000 0.489 100 A N 0.190 123.022 122.820 0.019 0.000 2.340 100 A HA 0.989 5.309 4.320 0.000 0.000 0.331 100 A C 0.673 178.264 177.584 0.011 0.000 1.140 100 A CA 0.173 52.218 52.037 0.013 0.000 0.801 100 A CB 1.283 20.288 19.000 0.008 0.000 1.234 100 A HN 1.530 nan 8.150 nan 0.000 0.469 101 L N 0.158 121.387 121.223 0.009 0.000 7.603 101 L HA -0.262 4.078 4.340 0.000 0.000 0.092 101 L C 0.920 177.798 176.870 0.012 0.000 1.252 101 L CA 1.845 56.690 54.840 0.008 0.000 1.482 101 L CB -1.108 40.953 42.059 0.005 0.000 2.830 101 L HN 0.885 nan 8.230 nan 0.000 1.159 102 D N -0.779 119.628 120.400 0.011 0.000 2.417 102 D HA -0.054 4.586 4.640 0.000 0.000 0.225 102 D C 0.766 177.078 176.300 0.020 0.000 0.983 102 D CA 0.862 54.871 54.000 0.016 0.000 0.949 102 D CB -0.460 40.349 40.800 0.016 0.000 0.879 102 D HN 0.413 nan 8.370 nan 0.000 0.520 103 C N 0.916 120.227 119.300 0.018 0.000 2.527 103 C HA 0.393 4.853 4.460 0.000 0.000 0.396 103 C C 1.108 176.121 174.990 0.039 0.000 1.289 103 C CA -0.733 58.299 59.018 0.024 0.000 2.047 103 C CB -0.052 27.696 27.740 0.014 0.000 2.568 103 C HN 0.294 nan 8.230 nan 0.000 0.573 104 S N 3.690 119.423 115.700 0.055 0.000 2.608 104 S HA 0.571 5.041 4.470 0.000 0.000 0.261 104 S C 0.223 174.865 174.600 0.070 0.000 1.314 104 S CA 0.222 58.459 58.200 0.062 0.000 0.992 104 S CB 0.706 63.951 63.200 0.074 0.000 0.935 104 S HN 1.180 nan 8.310 nan 0.000 0.564 105 G N 1.042 109.883 108.800 0.068 0.000 2.379 105 G HA2 0.536 4.496 3.960 0.000 0.000 0.327 105 G HA3 0.536 4.496 3.960 0.000 0.000 0.327 105 G C -0.560 174.394 174.900 0.089 0.000 1.145 105 G CA -0.741 44.410 45.100 0.084 0.000 0.905 105 G HN 0.848 nan 8.290 nan 0.000 0.466 106 V N 1.237 121.224 119.914 0.121 0.000 2.814 106 V HA -0.017 4.103 4.120 0.000 0.000 0.307 106 V C 0.948 177.067 176.094 0.042 0.000 1.089 106 V CA 0.254 62.605 62.300 0.085 0.000 1.212 106 V CB 0.675 32.541 31.823 0.072 0.000 0.912 106 V HN 0.766 nan 8.190 nan 0.000 0.497 107 K N 3.573 123.984 120.400 0.020 0.000 2.258 107 K HA 0.233 4.553 4.320 0.000 0.000 0.284 107 K C 0.378 176.975 176.600 -0.005 0.000 1.051 107 K CA -0.159 56.133 56.287 0.009 0.000 0.923 107 K CB 0.346 32.848 32.500 0.004 0.000 1.046 107 K HN 0.827 nan 8.250 nan 0.000 0.474 108 D N 0.839 121.239 120.400 -0.001 0.000 2.265 108 D HA -0.194 4.446 4.640 0.000 0.000 0.165 108 D C -0.375 175.919 176.300 -0.011 0.000 1.190 108 D CA 0.885 54.881 54.000 -0.006 0.000 1.121 108 D CB -0.390 40.404 40.800 -0.011 0.000 1.158 108 D HN 0.600 nan 8.370 nan 0.000 0.481 109 R N 1.201 121.688 120.500 -0.020 0.000 2.500 109 R HA -0.068 4.272 4.340 0.000 0.000 0.281 109 R C 1.268 177.565 176.300 -0.005 0.000 0.953 109 R CA 0.977 57.058 56.100 -0.032 0.000 1.108 109 R CB 0.329 30.595 30.300 -0.056 0.000 0.901 109 R HN 0.328 nan 8.270 nan 0.000 0.410 110 K N 2.271 122.668 120.400 -0.005 0.000 2.491 110 K HA 0.108 4.428 4.320 0.000 0.000 0.211 110 K C 0.015 176.623 176.600 0.014 0.000 1.210 110 K CA 0.053 56.345 56.287 0.007 0.000 1.003 110 K CB 1.036 33.538 32.500 0.003 0.000 1.009 110 K HN 0.494 nan 8.250 nan 0.000 0.577 111 Q N 0.780 120.587 119.800 0.011 0.000 2.381 111 Q HA 0.408 4.748 4.340 0.000 0.000 0.263 111 Q C -0.891 175.137 176.000 0.047 0.000 1.030 111 Q CA -0.332 55.484 55.803 0.022 0.000 0.772 111 Q CB 1.896 30.640 28.738 0.011 0.000 1.232 111 Q HN 0.307 nan 8.270 nan 0.000 0.476 112 A N 2.816 125.676 122.820 0.065 0.000 3.044 112 A HA -0.210 4.110 4.320 0.000 0.000 0.278 112 A C 0.718 178.401 177.584 0.165 0.000 1.407 112 A CA 0.707 52.808 52.037 0.107 0.000 0.743 112 A CB -1.299 17.782 19.000 0.134 0.000 1.040 112 A HN 0.945 nan 8.150 nan 0.000 0.491 113 R N 0.252 120.822 120.500 0.116 0.000 2.119 113 R HA -0.011 4.329 4.340 0.000 0.000 0.222 113 R C 2.474 178.845 176.300 0.119 0.000 1.088 113 R CA 1.117 57.295 56.100 0.131 0.000 0.984 113 R CB -0.244 30.103 30.300 0.078 0.000 0.884 113 R HN 0.759 nan 8.270 nan 0.000 0.447 114 S N 1.382 117.128 115.700 0.076 0.000 2.380 114 S HA -0.185 4.285 4.470 0.000 0.000 0.229 114 S C 0.486 175.101 174.600 0.025 0.000 1.050 114 S CA 1.452 59.677 58.200 0.042 0.000 1.100 114 S CB -0.084 63.132 63.200 0.025 0.000 0.984 114 S HN 0.226 nan 8.310 nan 0.000 0.434 115 K N 0.012 120.423 120.400 0.018 0.000 2.270 115 K HA 0.207 4.527 4.320 0.000 0.000 0.276 115 K C -0.317 176.285 176.600 0.004 0.000 1.023 115 K CA 0.028 56.241 56.287 -0.124 0.000 0.955 115 K CB 0.114 32.478 32.500 -0.226 0.000 0.975 115 K HN 0.455 nan 8.250 nan 0.000 0.471 116 Y N -0.679 119.648 120.300 0.045 0.000 4.729 116 Y HA -0.205 4.345 4.550 0.000 0.000 0.239 116 Y C 0.884 176.807 175.900 0.038 0.000 1.043 116 Y CA 0.634 58.764 58.100 0.050 0.000 2.045 116 Y CB -2.481 36.010 38.460 0.052 0.000 1.599 116 Y HN 1.074 nan 8.280 nan 0.000 0.655 117 G N 0.713 109.581 108.800 0.113 0.000 2.072 117 G HA2 -0.007 3.953 3.960 0.000 0.000 0.242 117 G HA3 -0.007 3.953 3.960 0.000 0.000 0.242 117 G C -0.278 174.674 174.900 0.087 0.000 0.694 117 G CA 0.478 45.626 45.100 0.080 0.000 1.084 117 G HN 0.705 nan 8.290 nan 0.000 0.350 118 V N 2.634 122.599 119.914 0.085 0.000 2.487 118 V HA 0.399 4.519 4.120 0.000 0.000 0.298 118 V C 0.481 176.603 176.094 0.047 0.000 1.028 118 V CA -1.161 61.178 62.300 0.064 0.000 0.860 118 V CB 1.854 33.716 31.823 0.065 0.000 0.991 118 V HN 0.588 nan 8.190 nan 0.000 0.427 119 K N 2.753 123.174 120.400 0.035 0.000 2.202 119 K HA 0.395 4.715 4.320 0.000 0.000 0.264 119 K C 0.351 176.965 176.600 0.024 0.000 1.010 119 K CA -0.698 55.605 56.287 0.027 0.000 0.940 119 K CB 0.538 33.051 32.500 0.022 0.000 0.983 119 K HN 0.476 nan 8.250 nan 0.000 0.475 120 R N 2.931 123.443 120.500 0.020 0.000 2.485 120 R HA -0.054 4.287 4.340 0.000 0.000 0.304 120 R C -1.783 174.525 176.300 0.015 0.000 0.934 120 R CA -0.480 55.630 56.100 0.017 0.000 1.102 120 R CB -0.067 30.241 30.300 0.014 0.000 0.906 120 R HN 0.503 nan 8.270 nan 0.000 0.407 121 P HA -0.047 nan 4.420 nan 0.000 0.279 121 P C -0.861 176.445 177.300 0.009 0.000 1.451 121 P CA 0.137 63.244 63.100 0.011 0.000 0.783 121 P CB -0.073 31.633 31.700 0.010 0.000 1.490 122 K N -0.954 119.452 120.400 0.009 0.000 5.728 122 K HA -0.089 4.232 4.320 0.000 0.000 0.427 122 K C 0.646 177.250 176.600 0.007 0.000 1.056 122 K CA 0.141 56.433 56.287 0.008 0.000 1.274 122 K CB -1.848 30.656 32.500 0.007 0.000 1.831 122 K HN 0.381 nan 8.250 nan 0.000 0.384 123 A N 0.000 122.824 122.820 0.007 0.000 2.254 123 A HA 0.000 4.320 4.320 0.000 0.000 0.244 123 A CA 0.000 52.041 52.037 0.006 0.000 0.836 123 A CB 0.000 19.003 19.000 0.006 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486