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 3i1o_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 -0.001 0.000 0.831 2 T N 1.227 115.781 114.554 -0.000 0.000 2.897 2 T HA 0.387 4.737 4.350 -0.000 0.000 0.294 2 T C 2.096 176.796 174.700 -0.000 0.000 1.004 2 T CA 0.107 62.207 62.100 -0.000 0.000 1.106 2 T CB 1.416 70.284 68.868 -0.000 0.000 0.949 2 T HN 1.235 nan 8.240 nan 0.000 0.520 3 V N 1.887 121.801 119.914 -0.000 0.000 2.222 3 V HA -0.288 3.832 4.120 -0.000 0.000 0.252 3 V C 2.350 178.444 176.094 -0.000 0.000 1.060 3 V CA 1.966 64.265 62.300 -0.000 0.000 1.027 3 V CB -0.934 30.889 31.823 -0.000 0.000 0.644 3 V HN 0.793 nan 8.190 nan 0.000 0.448 4 N N 0.112 118.812 118.700 -0.000 0.000 2.036 4 N HA -0.277 4.463 4.740 -0.000 0.000 0.195 4 N C 2.028 177.538 175.510 0.000 0.000 1.037 4 N CA 2.407 55.457 53.050 0.000 0.000 0.855 4 N CB -0.490 37.997 38.487 -0.000 0.000 1.033 4 N HN 0.736 nan 8.380 nan 0.000 0.423 5 Q N 0.398 120.198 119.800 -0.000 0.000 2.065 5 Q HA -0.157 4.183 4.340 -0.000 0.000 0.213 5 Q C 2.191 178.191 176.000 0.000 0.000 1.012 5 Q CA 2.126 57.929 55.803 0.000 0.000 0.876 5 Q CB -0.311 28.427 28.738 -0.000 0.000 0.954 5 Q HN 0.421 nan 8.270 nan 0.000 0.413 6 L N -0.789 120.434 121.223 0.000 0.000 2.156 6 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 6 L C 0.798 177.668 176.870 0.000 0.000 1.095 6 L CA 0.013 54.853 54.840 0.000 0.000 0.770 6 L CB -0.010 42.049 42.059 -0.000 0.000 0.914 6 L HN -0.004 nan 8.230 nan 0.000 0.439 7 V N 1.017 120.931 119.914 0.000 0.000 1.959 7 V HA 0.056 4.176 4.120 -0.000 0.000 0.242 7 V C 0.841 176.936 176.094 0.000 0.000 1.613 7 V CA 0.628 62.928 62.300 0.000 0.000 1.566 7 V CB -0.847 30.976 31.823 0.000 0.000 1.547 7 V HN 0.493 nan 8.190 nan 0.000 0.503 8 R N 1.300 121.800 120.500 0.000 0.000 1.950 8 R HA 0.066 4.406 4.340 -0.000 0.000 0.029 8 R C -0.717 175.583 176.300 0.000 0.000 0.821 8 R CA 0.239 56.340 56.100 0.000 0.000 3.453 8 R CB 0.144 30.444 30.300 0.000 0.000 0.808 8 R HN 0.457 nan 8.270 nan 0.000 0.571 9 K N 2.068 122.468 120.400 0.000 0.000 2.578 9 K HA 0.452 4.772 4.320 -0.000 0.000 0.250 9 K C -2.784 173.816 176.600 0.000 0.000 0.955 9 K CA -1.768 54.519 56.287 0.000 0.000 0.825 9 K CB 2.436 34.936 32.500 0.000 0.000 1.151 9 K HN 0.013 nan 8.250 nan 0.000 0.432 10 P HA 0.306 nan 4.420 nan 0.000 0.280 10 P C -0.735 176.565 177.300 0.000 0.000 1.272 10 P CA -0.818 62.282 63.100 0.000 0.000 0.819 10 P CB 0.708 32.408 31.700 0.000 0.000 1.122 11 R N 0.301 120.801 120.500 0.000 0.000 2.484 11 R HA 0.327 4.667 4.340 -0.000 0.000 0.293 11 R C 0.152 176.452 176.300 0.000 0.000 1.023 11 R CA -0.033 56.066 56.100 -0.000 0.000 1.037 11 R CB -0.605 29.695 30.300 -0.000 0.000 0.951 11 R HN 0.521 nan 8.270 nan 0.000 0.418 12 A N 4.873 127.693 122.820 0.000 0.000 2.444 12 A HA 0.235 4.555 4.320 -0.000 0.000 0.332 12 A C 0.433 178.017 177.584 -0.000 0.000 1.430 12 A CA -0.592 51.445 52.037 0.000 0.000 0.975 12 A CB 0.145 19.145 19.000 0.000 0.000 1.147 12 A HN 0.658 nan 8.150 nan 0.000 0.524 13 R N 2.461 122.961 120.500 -0.000 0.000 2.265 13 R HA 0.375 4.715 4.340 -0.000 0.000 0.314 13 R C -0.286 176.014 176.300 0.000 0.000 1.053 13 R CA -0.342 55.758 56.100 -0.000 0.000 0.931 13 R CB 0.505 30.804 30.300 -0.000 0.000 1.024 13 R HN 0.638 nan 8.270 nan 0.000 0.457 14 K N 3.073 123.472 120.400 -0.000 0.000 2.206 14 K HA 0.230 4.550 4.320 -0.000 0.000 0.264 14 K C -0.642 175.958 176.600 -0.000 0.000 0.967 14 K CA -0.913 55.374 56.287 0.000 0.000 0.844 14 K CB 1.923 34.424 32.500 0.000 0.000 1.099 14 K HN 0.327 nan 8.250 nan 0.000 0.441 15 V N 1.959 121.873 119.914 0.001 0.000 2.409 15 V HA 0.322 4.441 4.120 -0.000 0.000 0.270 15 V C 0.727 176.821 176.094 0.000 0.000 1.019 15 V CA -0.485 61.816 62.300 0.001 0.000 1.066 15 V CB -1.003 30.821 31.823 0.002 0.000 1.021 15 V HN 0.915 nan 8.190 nan 0.000 0.476 16 A N 5.597 128.416 122.820 -0.002 0.000 2.577 16 A HA 0.266 4.586 4.320 -0.000 0.000 0.233 16 A C 0.750 178.332 177.584 -0.003 0.000 1.076 16 A CA 0.139 52.174 52.037 -0.004 0.000 0.767 16 A CB 0.097 19.093 19.000 -0.007 0.000 1.017 16 A HN 1.106 nan 8.150 nan 0.000 0.511 17 K N 0.734 121.131 120.400 -0.005 0.000 2.118 17 K HA 0.505 4.825 4.320 -0.000 0.000 0.267 17 K C -0.121 176.473 176.600 -0.011 0.000 0.991 17 K CA -0.183 56.102 56.287 -0.004 0.000 0.916 17 K CB 1.184 33.683 32.500 -0.003 0.000 1.041 17 K HN 0.436 nan 8.250 nan 0.000 0.455 18 S N 0.694 116.388 115.700 -0.011 0.000 2.523 18 S HA 0.035 4.505 4.470 -0.000 0.000 0.275 18 S C 0.525 175.105 174.600 -0.033 0.000 1.281 18 S CA -0.697 57.491 58.200 -0.020 0.000 1.050 18 S CB -0.109 63.081 63.200 -0.017 0.000 0.937 18 S HN 0.818 nan 8.310 nan 0.000 0.492 19 N N 2.238 120.908 118.700 -0.050 0.000 2.370 19 N HA 0.061 4.801 4.740 -0.000 0.000 0.198 19 N C 0.026 175.458 175.510 -0.129 0.000 1.156 19 N CA -0.008 52.994 53.050 -0.080 0.000 0.839 19 N CB 0.236 38.672 38.487 -0.084 0.000 0.989 19 N HN 0.352 nan 8.380 nan 0.000 0.468 20 V N -3.639 116.222 119.914 -0.089 0.000 2.570 20 V HA 0.422 4.542 4.120 -0.000 0.000 0.271 20 V C -2.688 173.423 176.094 0.029 0.000 1.005 20 V CA -1.285 60.974 62.300 -0.068 0.000 1.111 20 V CB 0.723 32.524 31.823 -0.037 0.000 1.259 20 V HN 0.017 nan 8.190 nan 0.000 0.571 21 P HA 0.354 nan 4.420 nan 0.000 0.254 21 P C 0.636 177.751 177.300 -0.307 0.000 1.631 21 P CA 0.763 63.813 63.100 -0.083 0.000 0.861 21 P CB 0.672 32.356 31.700 -0.026 0.000 1.663 22 A N -0.347 122.266 122.820 -0.345 0.000 2.603 22 A HA 0.343 4.663 4.320 -0.000 0.000 0.277 22 A C 1.229 178.502 177.584 -0.518 0.000 1.158 22 A CA -0.092 51.411 52.037 -0.890 0.000 0.962 22 A CB -0.139 18.411 19.000 -0.750 0.000 1.189 22 A HN 0.215 nan 8.150 nan 0.000 0.552 23 L N -0.762 120.314 121.223 -0.245 0.000 2.817 23 L HA 0.220 4.560 4.340 -0.000 0.000 0.248 23 L C 0.271 177.091 176.870 -0.083 0.000 1.133 23 L CA 0.062 54.823 54.840 -0.131 0.000 0.935 23 L CB -0.028 42.008 42.059 -0.039 0.000 1.266 23 L HN 0.433 nan 8.230 nan 0.000 0.535 24 E N 0.594 120.738 120.200 -0.094 0.000 2.405 24 E HA -0.335 4.015 4.350 -0.000 0.000 0.240 24 E C 0.744 177.335 176.600 -0.015 0.000 1.269 24 E CA 0.356 56.735 56.400 -0.036 0.000 0.716 24 E CB -1.434 28.265 29.700 -0.002 0.000 1.228 24 E HN 0.560 nan 8.360 nan 0.000 0.393 25 A N -2.348 120.462 122.820 -0.017 0.000 3.256 25 A HA -0.205 4.115 4.320 -0.000 0.000 0.244 25 A C 0.157 177.738 177.584 -0.006 0.000 1.350 25 A CA 0.636 52.669 52.037 -0.007 0.000 0.831 25 A CB -2.080 16.919 19.000 -0.002 0.000 1.046 25 A HN 0.521 nan 8.150 nan 0.000 0.602 26 C N 0.464 119.758 119.300 -0.010 0.000 2.379 26 C HA 0.615 5.075 4.460 -0.000 0.000 0.323 26 C C 0.013 175.001 174.990 -0.004 0.000 1.262 26 C CA -0.572 58.441 59.018 -0.008 0.000 1.581 26 C CB 1.315 29.046 27.740 -0.014 0.000 2.221 26 C HN 0.568 nan 8.230 nan 0.000 0.497 27 P HA -0.143 nan 4.420 nan 0.000 0.217 27 P C 0.062 177.367 177.300 0.010 0.000 1.148 27 P CA 1.829 64.933 63.100 0.007 0.000 0.828 27 P CB 0.312 32.015 31.700 0.004 0.000 0.783 28 Q N -2.473 117.327 119.800 -0.001 0.000 2.685 28 Q HA 0.514 4.854 4.340 -0.000 0.000 0.301 28 Q C -0.953 175.030 176.000 -0.028 0.000 0.924 28 Q CA -0.847 54.951 55.803 -0.008 0.000 0.755 28 Q CB 1.475 30.214 28.738 0.002 0.000 1.470 28 Q HN -0.211 nan 8.270 nan 0.000 0.434 29 K N 0.487 120.859 120.400 -0.047 0.000 2.512 29 K HA 0.515 4.835 4.320 -0.000 0.000 0.263 29 K C -1.058 175.513 176.600 -0.048 0.000 0.966 29 K CA -0.725 55.529 56.287 -0.056 0.000 0.851 29 K CB 3.163 35.605 32.500 -0.098 0.000 1.395 29 K HN 0.693 nan 8.250 nan 0.000 0.440 30 R N 0.026 120.506 120.500 -0.034 0.000 2.486 30 R HA 0.643 4.983 4.340 -0.000 0.000 0.286 30 R C -0.423 175.857 176.300 -0.033 0.000 0.999 30 R CA -0.395 55.689 56.100 -0.027 0.000 0.993 30 R CB 1.241 31.534 30.300 -0.012 0.000 1.084 30 R HN 0.721 nan 8.270 nan 0.000 0.487 31 G N 1.091 109.871 108.800 -0.034 0.000 2.591 31 G HA2 0.341 4.301 3.960 -0.000 0.000 0.306 31 G HA3 0.341 4.301 3.960 -0.000 0.000 0.306 31 G C 0.206 175.090 174.900 -0.027 0.000 1.334 31 G CA -0.696 44.382 45.100 -0.037 0.000 0.981 31 G HN 0.463 nan 8.290 nan 0.000 0.491 32 V N 0.566 120.465 119.914 -0.024 0.000 2.970 32 V HA -0.018 4.102 4.120 -0.000 0.000 0.260 32 V C 1.606 177.671 176.094 -0.048 0.000 1.100 32 V CA 0.954 63.243 62.300 -0.018 0.000 1.122 32 V CB -0.847 30.971 31.823 -0.008 0.000 0.721 32 V HN 1.301 nan 8.190 nan 0.000 0.483 33 C N 1.392 120.652 119.300 -0.066 0.000 2.592 33 C HA -0.223 4.237 4.460 -0.000 0.000 0.271 33 C C 1.599 176.504 174.990 -0.143 0.000 0.964 33 C CA 0.473 59.438 59.018 -0.088 0.000 2.771 33 C CB -2.099 25.599 27.740 -0.070 0.000 1.632 33 C HN 0.702 nan 8.230 nan 0.000 0.394 34 T N 4.867 119.330 114.554 -0.151 0.000 2.453 34 T HA -0.019 4.331 4.350 -0.000 0.000 0.243 34 T C 1.234 175.806 174.700 -0.213 0.000 1.254 34 T CA 1.394 63.373 62.100 -0.200 0.000 1.327 34 T CB -0.039 68.738 68.868 -0.152 0.000 0.885 34 T HN 0.802 nan 8.240 nan 0.000 0.391 35 R N 0.459 120.829 120.500 -0.216 0.000 2.893 35 R HA 0.635 4.975 4.340 -0.000 0.000 0.245 35 R C -0.680 175.467 176.300 -0.255 0.000 1.192 35 R CA -0.923 55.011 56.100 -0.276 0.000 1.077 35 R CB 0.666 30.705 30.300 -0.435 0.000 1.253 35 R HN 0.365 nan 8.270 nan 0.000 0.505 36 V N -1.479 118.272 119.914 -0.272 0.000 2.465 36 V HA 0.461 4.581 4.120 -0.000 0.000 0.263 36 V C -0.454 175.601 176.094 -0.066 0.000 0.981 36 V CA -0.936 61.275 62.300 -0.149 0.000 0.838 36 V CB -0.004 31.776 31.823 -0.072 0.000 1.068 36 V HN 0.573 nan 8.190 nan 0.000 0.458 37 Y N 2.268 122.562 120.300 -0.011 0.000 2.370 37 Y HA 0.689 5.239 4.550 -0.000 0.000 0.377 37 Y C 1.278 177.178 175.900 0.001 0.000 1.371 37 Y CA 0.064 58.164 58.100 0.001 0.000 1.756 37 Y CB 1.623 40.084 38.460 0.003 0.000 1.693 37 Y HN 0.694 nan 8.280 nan 0.000 0.595 38 T N -1.540 113.144 114.554 0.217 0.000 3.313 38 T HA 0.188 4.538 4.350 -0.000 0.000 0.333 38 T C -0.740 173.988 174.700 0.047 0.000 0.904 38 T CA -0.942 61.217 62.100 0.097 0.000 1.079 38 T CB 0.424 69.338 68.868 0.076 0.000 1.017 38 T HN 0.631 nan 8.240 nan 0.000 0.471 39 T N 1.927 116.511 114.554 0.050 0.000 2.899 39 T HA 0.616 4.966 4.350 -0.000 0.000 0.284 39 T C 0.602 175.323 174.700 0.035 0.000 1.004 39 T CA -0.065 62.048 62.100 0.020 0.000 1.043 39 T CB 0.874 69.762 68.868 0.034 0.000 1.013 39 T HN 0.928 nan 8.240 nan 0.000 0.518 40 T N 2.439 117.004 114.554 0.019 0.000 2.909 40 T HA 0.579 4.929 4.350 -0.000 0.000 0.289 40 T C -2.468 172.253 174.700 0.035 0.000 1.005 40 T CA -1.595 60.521 62.100 0.027 0.000 1.084 40 T CB 0.802 69.677 68.868 0.012 0.000 0.975 40 T HN 0.594 nan 8.240 nan 0.000 0.509 41 P HA 0.211 nan 4.420 nan 0.000 0.272 41 P C -0.030 177.284 177.300 0.024 0.000 1.230 41 P CA -0.614 62.511 63.100 0.041 0.000 0.788 41 P CB 0.876 32.603 31.700 0.044 0.000 0.949 42 K N 1.092 121.504 120.400 0.019 0.000 2.525 42 K HA 0.072 4.391 4.320 -0.000 0.000 0.262 42 K C 0.436 177.041 176.600 0.008 0.000 1.049 42 K CA -0.286 56.008 56.287 0.011 0.000 0.961 42 K CB 0.159 32.663 32.500 0.007 0.000 1.258 42 K HN 0.305 nan 8.250 nan 0.000 0.501 43 K N -1.519 118.883 120.400 0.004 0.000 1.850 43 K HA -0.178 4.142 4.320 -0.000 0.000 0.415 43 K C -1.762 174.841 176.600 0.004 0.000 1.767 43 K CA 1.101 57.390 56.287 0.003 0.000 0.759 43 K CB -2.313 30.188 32.500 0.002 0.000 1.141 43 K HN 0.674 nan 8.250 nan 0.000 0.757 44 P HA -0.038 nan 4.420 nan 0.000 0.229 44 P C -0.115 177.189 177.300 0.008 0.000 1.160 44 P CA 0.750 63.853 63.100 0.005 0.000 0.777 44 P CB 0.036 31.738 31.700 0.004 0.000 0.814 45 N N 1.083 119.789 118.700 0.010 0.000 2.442 45 N HA 0.110 4.850 4.740 -0.000 0.000 0.265 45 N C -0.057 175.464 175.510 0.018 0.000 1.138 45 N CA 0.442 53.501 53.050 0.015 0.000 0.956 45 N CB 0.646 39.144 38.487 0.017 0.000 1.067 45 N HN 0.005 nan 8.380 nan 0.000 0.474 46 S N 1.072 116.782 115.700 0.018 0.000 2.472 46 S HA 0.855 5.325 4.470 -0.000 0.000 0.303 46 S C -0.600 174.014 174.600 0.024 0.000 1.099 46 S CA -0.306 57.905 58.200 0.019 0.000 1.077 46 S CB 0.761 63.969 63.200 0.013 0.000 1.031 46 S HN 0.748 nan 8.310 nan 0.000 0.487 47 A N 3.102 125.939 122.820 0.028 0.000 2.375 47 A HA 0.547 4.867 4.320 -0.000 0.000 0.299 47 A C -2.205 175.401 177.584 0.037 0.000 1.044 47 A CA -0.826 51.232 52.037 0.035 0.000 0.585 47 A CB 0.198 19.226 19.000 0.048 0.000 1.438 47 A HN 1.291 nan 8.150 nan 0.000 0.574 48 L N -1.668 119.581 121.223 0.042 0.000 2.404 48 L HA 0.883 5.223 4.340 -0.000 0.000 0.272 48 L C -0.446 176.458 176.870 0.057 0.000 0.980 48 L CA -0.776 54.090 54.840 0.043 0.000 0.836 48 L CB 1.622 43.699 42.059 0.030 0.000 1.238 48 L HN 0.579 nan 8.230 nan 0.000 0.408 49 R N 1.705 122.249 120.500 0.074 0.000 2.312 49 R HA 0.432 4.772 4.340 -0.000 0.000 0.311 49 R C -0.629 175.662 176.300 -0.014 0.000 1.004 49 R CA -0.631 55.520 56.100 0.085 0.000 0.902 49 R CB 1.085 31.520 30.300 0.225 0.000 1.073 49 R HN 0.359 nan 8.270 nan 0.000 0.457 50 K N 2.014 122.334 120.400 -0.132 0.000 2.278 50 K HA 0.216 4.536 4.320 -0.000 0.000 0.289 50 K C -0.722 175.689 176.600 -0.314 0.000 1.080 50 K CA 0.019 56.216 56.287 -0.151 0.000 0.934 50 K CB 0.524 32.984 32.500 -0.066 0.000 1.093 50 K HN 0.233 nan 8.250 nan 0.000 0.459 51 V N 2.124 121.955 119.914 -0.138 0.000 3.019 51 V HA 0.546 4.666 4.120 -0.000 0.000 0.317 51 V C -0.382 175.671 176.094 -0.069 0.000 1.094 51 V CA -1.056 61.185 62.300 -0.099 0.000 1.000 51 V CB 1.879 33.721 31.823 0.032 0.000 1.060 51 V HN 0.924 nan 8.190 nan 0.000 0.443 52 C N 1.998 121.261 119.300 -0.062 0.000 2.609 52 C HA 0.878 5.338 4.460 -0.000 0.000 0.313 52 C C -0.499 174.463 174.990 -0.047 0.000 1.175 52 C CA -1.086 57.883 59.018 -0.082 0.000 1.434 52 C CB 1.284 28.947 27.740 -0.128 0.000 2.005 52 C HN 0.941 nan 8.230 nan 0.000 0.471 53 R N 2.025 122.477 120.500 -0.080 0.000 2.340 53 R HA 0.722 5.062 4.340 -0.000 0.000 0.300 53 R C -0.984 175.273 176.300 -0.071 0.000 1.069 53 R CA -0.081 55.984 56.100 -0.058 0.000 0.984 53 R CB 0.479 30.723 30.300 -0.094 0.000 1.003 53 R HN 0.814 nan 8.270 nan 0.000 0.459 54 V N 5.449 125.335 119.914 -0.046 0.000 2.623 54 V HA 0.445 4.565 4.120 -0.000 0.000 0.304 54 V C -0.240 175.829 176.094 -0.042 0.000 1.054 54 V CA -0.872 61.394 62.300 -0.057 0.000 0.882 54 V CB 1.688 33.474 31.823 -0.063 0.000 1.002 54 V HN 0.716 nan 8.190 nan 0.000 0.424 55 R N 4.346 124.820 120.500 -0.044 0.000 2.202 55 R HA 0.565 4.905 4.340 -0.000 0.000 0.334 55 R C -0.650 175.643 176.300 -0.013 0.000 1.036 55 R CA -0.363 55.725 56.100 -0.021 0.000 0.878 55 R CB 0.614 30.896 30.300 -0.030 0.000 1.067 55 R HN 0.666 nan 8.270 nan 0.000 0.457 56 L N 2.208 123.439 121.223 0.015 0.000 2.490 56 L HA 0.230 4.570 4.340 -0.000 0.000 0.245 56 L C 1.504 178.395 176.870 0.034 0.000 1.185 56 L CA -0.294 54.553 54.840 0.012 0.000 0.813 56 L CB 1.100 43.168 42.059 0.014 0.000 1.233 56 L HN 0.689 nan 8.230 nan 0.000 0.489 57 T N -2.343 112.228 114.554 0.029 0.000 3.065 57 T HA -0.026 4.324 4.350 -0.000 0.000 0.252 57 T C 1.188 175.920 174.700 0.054 0.000 1.099 57 T CA 0.393 62.510 62.100 0.029 0.000 1.063 57 T CB -0.358 68.518 68.868 0.015 0.000 0.948 57 T HN 0.620 nan 8.240 nan 0.000 0.506 58 N N 1.365 120.131 118.700 0.110 0.000 2.446 58 N HA 0.268 5.008 4.740 -0.000 0.000 0.179 58 N C 1.514 177.097 175.510 0.121 0.000 1.054 58 N CA 0.887 54.038 53.050 0.169 0.000 0.905 58 N CB -0.259 38.418 38.487 0.316 0.000 0.973 58 N HN 0.480 nan 8.380 nan 0.000 0.448 59 G N -1.129 107.731 108.800 0.100 0.000 2.481 59 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.200 59 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.200 59 G C -0.265 174.604 174.900 -0.052 0.000 1.012 59 G CA -0.396 44.678 45.100 -0.043 0.000 0.676 59 G HN 0.181 nan 8.290 nan 0.000 0.488 60 F N 2.826 122.757 119.950 -0.031 0.000 2.607 60 F HA 0.402 4.929 4.527 -0.000 0.000 0.374 60 F C 1.279 177.054 175.800 -0.041 0.000 1.104 60 F CA 0.482 58.465 58.000 -0.029 0.000 1.296 60 F CB 0.514 39.495 39.000 -0.031 0.000 1.085 60 F HN 0.343 nan 8.300 nan 0.000 0.584 61 E N 1.970 122.248 120.200 0.131 0.000 2.373 61 E HA 0.444 4.794 4.350 -0.000 0.000 0.233 61 E C -0.665 175.982 176.600 0.079 0.000 1.035 61 E CA -0.685 55.755 56.400 0.065 0.000 0.930 61 E CB 0.677 30.391 29.700 0.023 0.000 1.278 61 E HN 0.456 nan 8.360 nan 0.000 0.452 62 V N 0.632 120.588 119.914 0.071 0.000 2.863 62 V HA 0.537 4.657 4.120 -0.000 0.000 0.307 62 V C 0.329 176.466 176.094 0.072 0.000 1.061 62 V CA -0.202 62.153 62.300 0.092 0.000 1.024 62 V CB 1.581 33.452 31.823 0.080 0.000 1.049 62 V HN 0.586 nan 8.190 nan 0.000 0.471 63 T N 1.704 116.334 114.554 0.127 0.000 2.909 63 T HA 0.636 4.986 4.350 -0.000 0.000 0.286 63 T C -0.063 174.736 174.700 0.165 0.000 1.002 63 T CA 0.055 62.222 62.100 0.111 0.000 1.074 63 T CB 1.275 70.210 68.868 0.111 0.000 0.984 63 T HN 1.500 nan 8.240 nan 0.000 0.495 64 S N 1.945 117.717 115.700 0.119 0.000 2.536 64 S HA 0.463 4.933 4.470 -0.000 0.000 0.287 64 S C -1.269 173.422 174.600 0.151 0.000 1.101 64 S CA -0.920 57.374 58.200 0.157 0.000 0.950 64 S CB 1.056 64.316 63.200 0.101 0.000 1.056 64 S HN 0.771 nan 8.310 nan 0.000 0.481 65 Y N 4.225 124.577 120.300 0.087 0.000 2.336 65 Y HA 0.498 5.048 4.550 -0.000 0.000 0.331 65 Y C 0.092 176.084 175.900 0.153 0.000 1.211 65 Y CA -0.075 58.108 58.100 0.139 0.000 1.346 65 Y CB 0.569 39.176 38.460 0.245 0.000 1.271 65 Y HN 0.583 nan 8.280 nan 0.000 0.538 66 I N 6.481 126.816 120.570 -0.391 0.000 2.313 66 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 66 I C 0.746 176.790 176.117 -0.121 0.000 1.091 66 I CA -0.519 60.656 61.300 -0.208 0.000 1.216 66 I CB 0.055 37.864 38.000 -0.318 0.000 1.434 66 I HN 0.778 nan 8.210 nan 0.000 0.487 67 G N 3.907 112.863 108.800 0.259 0.000 2.441 67 G HA2 0.499 4.459 3.960 -0.000 0.000 0.243 67 G HA3 0.499 4.459 3.960 -0.000 0.000 0.243 67 G C 0.317 175.346 174.900 0.216 0.000 1.281 67 G CA 0.442 45.764 45.100 0.370 0.000 0.854 67 G HN 0.962 nan 8.290 nan 0.000 0.560 68 G N 0.556 109.414 108.800 0.096 0.000 2.459 68 G HA2 0.007 3.967 3.960 -0.000 0.000 0.685 68 G HA3 0.007 3.967 3.960 -0.000 0.000 0.685 68 G C -0.565 174.270 174.900 -0.108 0.000 1.303 68 G CA -0.503 44.493 45.100 -0.175 0.000 0.907 68 G HN 0.776 nan 8.290 nan 0.000 0.632 69 E N 0.521 120.619 120.200 -0.169 0.000 1.986 69 E HA 0.502 4.852 4.350 -0.000 0.000 0.264 69 E C 0.640 177.208 176.600 -0.054 0.000 1.023 69 E CA 0.532 56.876 56.400 -0.093 0.000 0.834 69 E CB 0.115 29.745 29.700 -0.116 0.000 1.111 69 E HN 2.234 nan 8.360 nan 0.000 0.417 70 G N 3.411 112.199 108.800 -0.021 0.000 3.295 70 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.686 70 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.686 70 G C -0.625 174.272 174.900 -0.006 0.000 0.958 70 G CA 0.047 45.123 45.100 -0.040 0.000 0.787 70 G HN 0.794 nan 8.290 nan 0.000 0.523 71 H N -0.601 118.450 119.070 -0.032 0.000 2.858 71 H HA 0.779 5.335 4.556 -0.000 0.000 0.318 71 H C 1.010 176.329 175.328 -0.015 0.000 1.419 71 H CA -0.420 55.615 56.048 -0.022 0.000 1.373 71 H CB 1.009 30.754 29.762 -0.027 0.000 1.915 71 H HN 0.478 nan 8.280 nan 0.000 0.704 72 N N -0.558 118.268 118.700 0.210 0.000 2.181 72 N HA 0.122 4.862 4.740 -0.000 0.000 0.207 72 N C -0.559 175.092 175.510 0.236 0.000 1.182 72 N CA -0.383 52.736 53.050 0.114 0.000 0.893 72 N CB 0.596 39.128 38.487 0.075 0.000 1.032 72 N HN 0.287 nan 8.380 nan 0.000 0.513 73 L N 1.997 123.552 121.223 0.553 0.000 2.534 73 L HA 0.002 4.342 4.340 -0.000 0.000 0.271 73 L C 0.626 177.607 176.870 0.185 0.000 1.178 73 L CA -0.002 54.967 54.840 0.214 0.000 0.907 73 L CB 0.639 42.645 42.059 -0.088 0.000 1.164 73 L HN 0.390 nan 8.230 nan 0.000 0.482 74 Q N 2.724 122.578 119.800 0.090 0.000 3.076 74 Q HA 0.243 4.583 4.340 -0.000 0.000 0.212 74 Q C 0.696 176.711 176.000 0.026 0.000 1.168 74 Q CA -0.260 55.580 55.803 0.063 0.000 0.333 74 Q CB 0.195 28.964 28.738 0.053 0.000 5.777 74 Q HN 0.496 nan 8.270 nan 0.000 0.315 75 E N 0.343 120.564 120.200 0.034 0.000 2.611 75 E HA 0.065 4.415 4.350 -0.000 0.000 0.284 75 E C 1.707 178.300 176.600 -0.012 0.000 0.800 75 E CA 0.290 56.694 56.400 0.007 0.000 1.264 75 E CB -0.757 28.984 29.700 0.068 0.000 1.735 75 E HN 0.420 nan 8.360 nan 0.000 0.526 76 H N 1.959 121.017 119.070 -0.021 0.000 2.568 76 H HA 0.004 4.560 4.556 -0.000 0.000 0.281 76 H C 0.004 175.321 175.328 -0.017 0.000 1.028 76 H CA 0.506 56.542 56.048 -0.020 0.000 1.199 76 H CB -0.252 29.501 29.762 -0.015 0.000 1.352 76 H HN 0.052 nan 8.280 nan 0.000 0.605 77 S N 1.700 117.442 115.700 0.071 0.000 2.887 77 S HA 0.079 4.549 4.470 -0.000 0.000 0.337 77 S C 0.827 175.436 174.600 0.014 0.000 1.209 77 S CA -0.378 57.845 58.200 0.038 0.000 1.186 77 S CB -0.308 62.906 63.200 0.023 0.000 0.925 77 S HN 0.248 nan 8.310 nan 0.000 0.522 78 V N 3.149 123.076 119.914 0.021 0.000 2.637 78 V HA 0.622 4.742 4.120 -0.000 0.000 0.296 78 V C 0.157 176.251 176.094 -0.000 0.000 1.046 78 V CA -0.721 61.583 62.300 0.007 0.000 1.066 78 V CB -0.405 31.425 31.823 0.013 0.000 0.968 78 V HN 0.875 nan 8.190 nan 0.000 0.483 79 I N 1.873 122.437 120.570 -0.011 0.000 3.264 79 I HA 0.702 4.872 4.170 -0.000 0.000 0.315 79 I C -1.234 174.876 176.117 -0.011 0.000 1.154 79 I CA -1.398 59.897 61.300 -0.009 0.000 0.962 79 I CB 2.249 40.238 38.000 -0.018 0.000 1.265 79 I HN 0.603 nan 8.210 nan 0.000 0.463 80 L N 2.932 124.154 121.223 -0.003 0.000 2.294 80 L HA 0.563 4.903 4.340 -0.000 0.000 0.283 80 L C -0.696 176.176 176.870 0.003 0.000 1.015 80 L CA -0.299 54.539 54.840 -0.003 0.000 0.831 80 L CB 1.098 43.161 42.059 0.006 0.000 1.217 80 L HN 0.566 nan 8.230 nan 0.000 0.420 81 I N 4.702 125.260 120.570 -0.021 0.000 2.440 81 I HA 0.343 4.513 4.170 -0.000 0.000 0.294 81 I C 0.810 176.935 176.117 0.013 0.000 0.995 81 I CA -0.219 61.071 61.300 -0.017 0.000 1.306 81 I CB 1.554 39.481 38.000 -0.121 0.000 1.407 81 I HN 0.845 nan 8.210 nan 0.000 0.501 82 R N 4.645 125.202 120.500 0.096 0.000 2.049 82 R HA 0.375 4.715 4.340 -0.000 0.000 0.202 82 R C 0.137 176.543 176.300 0.176 0.000 1.306 82 R CA 0.713 56.884 56.100 0.120 0.000 1.107 82 R CB 0.328 30.714 30.300 0.145 0.000 0.996 82 R HN 0.794 nan 8.270 nan 0.000 0.469 83 G N -0.480 108.472 108.800 0.253 0.000 2.491 83 G HA2 0.233 4.193 3.960 -0.000 0.000 0.508 83 G HA3 0.233 4.193 3.960 -0.000 0.000 0.508 83 G C -0.585 174.338 174.900 0.040 0.000 1.143 83 G CA -0.536 44.703 45.100 0.232 0.000 1.277 83 G HN 0.648 nan 8.290 nan 0.000 0.599 84 G N 1.100 109.821 108.800 -0.132 0.000 2.608 84 G HA2 0.640 4.600 3.960 -0.000 0.000 0.285 84 G HA3 0.640 4.600 3.960 -0.000 0.000 0.285 84 G C 0.006 174.661 174.900 -0.407 0.000 1.407 84 G CA -0.490 44.513 45.100 -0.162 0.000 1.276 84 G HN 0.617 nan 8.290 nan 0.000 0.587 85 R N 0.504 120.836 120.500 -0.281 0.000 3.016 85 R HA 0.338 4.678 4.340 -0.000 0.000 0.285 85 R C -0.513 175.645 176.300 -0.236 0.000 1.041 85 R CA 0.253 56.191 56.100 -0.269 0.000 1.196 85 R CB 0.449 30.639 30.300 -0.182 0.000 1.160 85 R HN 0.290 nan 8.270 nan 0.000 0.530 86 V N 2.216 122.026 119.914 -0.174 0.000 2.462 86 V HA 0.133 4.253 4.120 -0.000 0.000 0.288 86 V C 0.384 176.429 176.094 -0.080 0.000 1.020 86 V CA -0.666 61.555 62.300 -0.132 0.000 0.857 86 V CB 1.419 33.152 31.823 -0.150 0.000 1.013 86 V HN 0.804 nan 8.190 nan 0.000 0.431 87 K N 1.907 122.268 120.400 -0.065 0.000 2.773 87 K HA -0.021 4.299 4.320 -0.000 0.000 0.222 87 K C 0.161 176.744 176.600 -0.029 0.000 0.985 87 K CA 0.812 57.073 56.287 -0.044 0.000 1.126 87 K CB 0.111 32.589 32.500 -0.037 0.000 0.919 87 K HN 0.765 nan 8.250 nan 0.000 0.487 88 D N -0.876 119.509 120.400 -0.025 0.000 2.345 88 D HA 0.130 4.770 4.640 -0.000 0.000 0.290 88 D C -1.145 175.167 176.300 0.019 0.000 1.107 88 D CA -0.092 53.906 54.000 -0.002 0.000 0.836 88 D CB 0.670 41.470 40.800 0.001 0.000 1.406 88 D HN 0.018 nan 8.370 nan 0.000 0.532 89 L N 2.769 124.002 121.223 0.017 0.000 2.349 89 L HA 0.468 4.808 4.340 -0.000 0.000 0.278 89 L C -2.328 174.552 176.870 0.017 0.000 0.996 89 L CA -1.986 52.879 54.840 0.042 0.000 0.825 89 L CB 1.371 43.488 42.059 0.097 0.000 1.243 89 L HN -0.138 nan 8.230 nan 0.000 0.412 90 P HA 0.094 nan 4.420 nan 0.000 0.263 90 P C 0.948 178.256 177.300 0.014 0.000 1.195 90 P CA 0.790 63.897 63.100 0.010 0.000 0.762 90 P CB 0.918 32.627 31.700 0.015 0.000 0.799 91 G N 2.707 111.506 108.800 -0.003 0.000 2.480 91 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.246 91 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.246 91 G C 0.234 175.127 174.900 -0.012 0.000 1.073 91 G CA 0.263 45.364 45.100 0.000 0.000 0.643 91 G HN 0.546 nan 8.290 nan 0.000 0.525 92 V N 1.965 121.881 119.914 0.003 0.000 2.442 92 V HA 0.131 4.251 4.120 -0.000 0.000 0.272 92 V C 1.564 177.580 176.094 -0.129 0.000 0.989 92 V CA 1.463 63.766 62.300 0.004 0.000 1.123 92 V CB 0.279 32.136 31.823 0.057 0.000 1.008 92 V HN 0.515 nan 8.190 nan 0.000 0.469 93 R N 3.288 123.634 120.500 -0.257 0.000 2.472 93 R HA 0.329 4.669 4.340 -0.000 0.000 0.279 93 R C -0.704 175.006 176.300 -0.982 0.000 0.953 93 R CA 0.064 55.770 56.100 -0.657 0.000 1.088 93 R CB 0.493 30.274 30.300 -0.864 0.000 1.197 93 R HN 0.693 nan 8.270 nan 0.000 0.536 94 Y N -1.643 118.549 120.300 -0.181 0.000 2.728 94 Y HA 0.421 4.971 4.550 -0.000 0.000 0.330 94 Y C -0.198 175.535 175.900 -0.278 0.000 1.234 94 Y CA -1.255 56.725 58.100 -0.199 0.000 1.070 94 Y CB 1.286 39.699 38.460 -0.078 0.000 1.300 94 Y HN -0.113 nan 8.280 nan 0.000 0.467 95 H N -1.196 118.024 119.070 0.249 0.000 2.865 95 H HA 0.573 5.129 4.556 -0.000 0.000 0.372 95 H C -1.119 174.294 175.328 0.142 0.000 1.173 95 H CA -1.257 54.914 56.048 0.205 0.000 1.147 95 H CB 1.998 31.858 29.762 0.162 0.000 1.805 95 H HN 0.588 nan 8.280 nan 0.000 0.553 96 T N 0.266 114.976 114.554 0.259 0.000 2.806 96 T HA 0.230 4.580 4.350 -0.000 0.000 0.290 96 T C 0.399 175.171 174.700 0.121 0.000 0.966 96 T CA -1.026 61.152 62.100 0.130 0.000 1.060 96 T CB 0.912 69.817 68.868 0.062 0.000 0.927 96 T HN 0.475 nan 8.240 nan 0.000 0.485 97 V N 2.516 122.479 119.914 0.081 0.000 2.359 97 V HA 0.256 4.376 4.120 -0.000 0.000 0.248 97 V C 0.600 176.730 176.094 0.059 0.000 1.091 97 V CA -0.826 61.511 62.300 0.062 0.000 1.103 97 V CB -0.786 31.061 31.823 0.039 0.000 1.176 97 V HN 0.673 nan 8.190 nan 0.000 0.488 98 R N 4.367 124.917 120.500 0.083 0.000 2.480 98 R HA 0.350 4.690 4.340 -0.000 0.000 0.303 98 R C 1.308 177.652 176.300 0.075 0.000 0.985 98 R CA 1.064 57.221 56.100 0.095 0.000 1.051 98 R CB 0.514 30.911 30.300 0.161 0.000 0.935 98 R HN 1.230 nan 8.270 nan 0.000 0.410 99 G N 1.524 110.360 108.800 0.059 0.000 3.151 99 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.197 99 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.197 99 G C -0.142 174.778 174.900 0.033 0.000 1.682 99 G CA -0.146 44.982 45.100 0.046 0.000 1.205 99 G HN 0.823 nan 8.290 nan 0.000 0.510 100 A N 1.555 124.392 122.820 0.028 0.000 2.371 100 A HA 0.782 5.102 4.320 -0.000 0.000 0.257 100 A C 1.239 178.835 177.584 0.020 0.000 1.089 100 A CA 0.631 52.680 52.037 0.021 0.000 0.794 100 A CB 0.321 19.331 19.000 0.016 0.000 1.029 100 A HN 1.778 nan 8.150 nan 0.000 0.488 101 L N 0.151 121.383 121.223 0.016 0.000 7.603 101 L HA -0.273 4.067 4.340 -0.000 0.000 0.092 101 L C 1.008 177.889 176.870 0.018 0.000 1.252 101 L CA 1.451 56.299 54.840 0.014 0.000 1.482 101 L CB -1.393 40.672 42.059 0.011 0.000 2.830 101 L HN 0.970 nan 8.230 nan 0.000 1.159 102 D N -0.487 119.924 120.400 0.017 0.000 2.311 102 D HA -0.083 4.557 4.640 -0.000 0.000 0.212 102 D C 0.972 177.289 176.300 0.027 0.000 0.972 102 D CA 1.036 55.049 54.000 0.021 0.000 0.887 102 D CB -0.210 40.602 40.800 0.021 0.000 0.915 102 D HN 0.410 nan 8.370 nan 0.000 0.497 103 C N 2.119 121.434 119.300 0.026 0.000 2.555 103 C HA 0.330 4.790 4.460 -0.000 0.000 0.385 103 C C 0.964 175.980 174.990 0.044 0.000 1.296 103 C CA -0.867 58.172 59.018 0.034 0.000 1.757 103 C CB -1.539 26.218 27.740 0.029 0.000 2.445 103 C HN 0.332 nan 8.230 nan 0.000 0.571 104 S N 5.387 121.119 115.700 0.053 0.000 2.572 104 S HA 0.470 4.940 4.470 -0.000 0.000 0.279 104 S C 0.576 175.212 174.600 0.060 0.000 1.341 104 S CA 0.137 58.367 58.200 0.050 0.000 1.043 104 S CB 0.940 64.169 63.200 0.049 0.000 0.887 104 S HN 1.250 nan 8.310 nan 0.000 0.516 105 G N 1.227 110.061 108.800 0.056 0.000 2.594 105 G HA2 0.427 4.387 3.960 -0.000 0.000 0.243 105 G HA3 0.427 4.387 3.960 -0.000 0.000 0.243 105 G C -0.233 174.705 174.900 0.063 0.000 1.229 105 G CA -0.787 44.356 45.100 0.072 0.000 0.843 105 G HN 0.947 nan 8.290 nan 0.000 0.578 106 V N 1.278 121.235 119.914 0.071 0.000 2.655 106 V HA 0.141 4.261 4.120 -0.000 0.000 0.300 106 V C 0.286 176.391 176.094 0.018 0.000 1.044 106 V CA -0.487 61.827 62.300 0.024 0.000 1.095 106 V CB 0.645 32.446 31.823 -0.037 0.000 0.952 106 V HN 0.840 nan 8.190 nan 0.000 0.485 107 K N 3.118 123.519 120.400 0.003 0.000 2.218 107 K HA 0.402 4.722 4.320 -0.000 0.000 0.276 107 K C 0.117 176.714 176.600 -0.005 0.000 1.022 107 K CA -0.425 55.864 56.287 0.002 0.000 0.946 107 K CB 0.176 32.674 32.500 -0.002 0.000 1.000 107 K HN 0.595 nan 8.250 nan 0.000 0.468 108 D N -0.513 119.888 120.400 0.002 0.000 2.946 108 D HA -0.152 4.488 4.640 -0.000 0.000 0.202 108 D C -0.545 175.756 176.300 0.001 0.000 1.068 108 D CA 0.778 54.778 54.000 -0.001 0.000 1.011 108 D CB -0.371 40.424 40.800 -0.008 0.000 1.105 108 D HN 0.530 nan 8.370 nan 0.000 0.425 109 R N 0.670 121.174 120.500 0.006 0.000 2.585 109 R HA 0.098 4.438 4.340 -0.000 0.000 0.275 109 R C 1.420 177.740 176.300 0.033 0.000 1.018 109 R CA 0.566 56.678 56.100 0.021 0.000 1.072 109 R CB 0.784 31.119 30.300 0.058 0.000 0.953 109 R HN 0.075 nan 8.270 nan 0.000 0.419 110 K N 0.971 121.391 120.400 0.033 0.000 2.380 110 K HA 0.084 4.404 4.320 -0.000 0.000 0.200 110 K C 0.404 177.028 176.600 0.041 0.000 1.201 110 K CA 0.550 56.855 56.287 0.031 0.000 0.916 110 K CB 0.259 32.771 32.500 0.020 0.000 1.187 110 K HN 0.515 nan 8.250 nan 0.000 0.498 111 Q N -0.029 119.801 119.800 0.050 0.000 2.245 111 Q HA 0.539 4.879 4.340 -0.000 0.000 0.256 111 Q C -0.901 175.153 176.000 0.089 0.000 0.942 111 Q CA -0.064 55.772 55.803 0.055 0.000 0.896 111 Q CB 1.368 30.133 28.738 0.044 0.000 1.272 111 Q HN 0.290 nan 8.270 nan 0.000 0.442 112 A N 3.124 125.983 122.820 0.066 0.000 2.578 112 A HA -0.217 4.103 4.320 -0.000 0.000 0.298 112 A C 0.269 177.895 177.584 0.070 0.000 1.472 112 A CA 1.247 53.318 52.037 0.057 0.000 0.734 112 A CB -1.486 17.563 19.000 0.080 0.000 1.091 112 A HN 0.983 nan 8.150 nan 0.000 0.426 113 R N -0.014 120.517 120.500 0.053 0.000 2.254 113 R HA 0.082 4.422 4.340 -0.000 0.000 0.195 113 R C 2.189 178.491 176.300 0.004 0.000 0.957 113 R CA 0.870 57.014 56.100 0.072 0.000 1.024 113 R CB -0.077 30.264 30.300 0.068 0.000 0.952 113 R HN 0.542 nan 8.270 nan 0.000 0.484 114 S N 1.479 117.157 115.700 -0.036 0.000 2.374 114 S HA -0.136 4.334 4.470 -0.000 0.000 0.227 114 S C 0.570 175.098 174.600 -0.119 0.000 1.037 114 S CA 1.410 59.575 58.200 -0.058 0.000 1.024 114 S CB -0.068 63.097 63.200 -0.059 0.000 0.861 114 S HN 0.300 nan 8.310 nan 0.000 0.456 115 K N 0.585 120.837 120.400 -0.247 0.000 2.249 115 K HA 0.246 4.566 4.320 -0.000 0.000 0.280 115 K C -0.525 175.746 176.600 -0.550 0.000 1.033 115 K CA -0.244 55.735 56.287 -0.514 0.000 0.946 115 K CB 0.256 32.271 32.500 -0.808 0.000 1.005 115 K HN 0.235 nan 8.250 nan 0.000 0.469 116 Y N -0.628 119.672 120.300 -0.000 0.000 4.912 116 Y HA -0.199 4.351 4.550 -0.000 0.000 0.252 116 Y C 0.796 176.704 175.900 0.012 0.000 0.965 116 Y CA 0.472 58.578 58.100 0.009 0.000 1.978 116 Y CB -2.590 35.876 38.460 0.011 0.000 1.477 116 Y HN 1.035 nan 8.280 nan 0.000 0.606 117 G N 0.432 109.286 108.800 0.089 0.000 2.247 117 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.265 117 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.265 117 G C -0.343 174.601 174.900 0.074 0.000 0.861 117 G CA 0.360 45.497 45.100 0.063 0.000 1.289 117 G HN 0.796 nan 8.290 nan 0.000 0.403 118 V N 2.292 122.250 119.914 0.073 0.000 2.407 118 V HA 0.349 4.469 4.120 -0.000 0.000 0.291 118 V C 0.585 176.704 176.094 0.042 0.000 1.018 118 V CA -0.999 61.339 62.300 0.064 0.000 0.842 118 V CB 1.673 33.547 31.823 0.084 0.000 0.996 118 V HN 0.545 nan 8.190 nan 0.000 0.426 119 K N 3.249 123.668 120.400 0.032 0.000 2.202 119 K HA 0.336 4.656 4.320 -0.000 0.000 0.264 119 K C 0.605 177.218 176.600 0.021 0.000 1.010 119 K CA -0.593 55.708 56.287 0.023 0.000 0.940 119 K CB 0.819 33.330 32.500 0.019 0.000 0.983 119 K HN 0.637 nan 8.250 nan 0.000 0.475 120 R N 3.622 124.132 120.500 0.017 0.000 2.583 120 R HA -0.010 4.330 4.340 -0.000 0.000 0.274 120 R C -1.966 174.343 176.300 0.014 0.000 0.998 120 R CA -0.678 55.431 56.100 0.015 0.000 1.081 120 R CB 0.050 30.357 30.300 0.012 0.000 0.940 120 R HN 0.506 nan 8.270 nan 0.000 0.413 121 P HA 0.229 nan 4.420 nan 0.000 0.333 121 P C -1.315 175.990 177.300 0.009 0.000 1.315 121 P CA -0.302 62.805 63.100 0.012 0.000 0.746 121 P CB 0.460 32.167 31.700 0.012 0.000 1.575 122 K N -1.485 118.920 120.400 0.008 0.000 2.468 122 K HA 0.680 5.000 4.320 -0.000 0.000 0.252 122 K C -0.584 176.020 176.600 0.006 0.000 0.932 122 K CA -0.829 55.462 56.287 0.006 0.000 0.794 122 K CB 1.860 34.363 32.500 0.006 0.000 1.241 122 K HN 0.712 nan 8.250 nan 0.000 0.428 123 A N 0.000 122.823 122.820 0.005 0.000 2.254 123 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 123 A CA 0.000 52.040 52.037 0.005 0.000 0.836 123 A CB 0.000 19.002 19.000 0.004 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486