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 1vq9_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWENPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKA 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 0.000 177.627 177.584 0.072 0.000 1.274 1 A CA 0.000 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 R N 0.865 121.422 120.500 0.095 0.000 2.640 2 R HA 0.316 4.656 4.340 0.000 0.000 0.270 2 R C 0.836 177.243 176.300 0.177 0.000 1.024 2 R CA 0.857 57.031 56.100 0.123 0.000 1.085 2 R CB 0.333 30.712 30.300 0.131 0.000 0.963 2 R HN 0.907 nan 8.270 nan 0.000 0.426 3 S N 1.562 117.363 115.700 0.167 0.000 2.632 3 S HA 0.253 4.723 4.470 0.000 0.000 0.267 3 S C 1.238 175.945 174.600 0.177 0.000 1.276 3 S CA -0.372 57.915 58.200 0.144 0.000 0.998 3 S CB 1.790 65.125 63.200 0.224 0.000 0.953 3 S HN 0.675 nan 8.310 nan 0.000 0.547 4 A N 1.005 123.786 122.820 -0.065 0.000 1.933 4 A HA -0.003 4.317 4.320 0.000 0.000 0.218 4 A C 1.793 179.410 177.584 0.056 0.000 1.175 4 A CA 1.372 53.346 52.037 -0.104 0.000 0.628 4 A CB -1.461 17.338 19.000 -0.335 0.000 0.814 4 A HN 0.935 nan 8.150 nan 0.000 0.444 5 Y N 1.304 121.693 120.300 0.148 0.000 2.114 5 Y HA -0.295 4.255 4.550 0.000 0.000 0.282 5 Y C 3.112 179.089 175.900 0.128 0.000 1.165 5 Y CA 1.630 59.797 58.100 0.113 0.000 1.148 5 Y CB -0.581 37.917 38.460 0.065 0.000 0.972 5 Y HN 0.497 nan 8.280 nan 0.000 0.504 6 S N -0.494 115.371 115.700 0.276 0.000 2.440 6 S HA -0.285 4.185 4.470 0.000 0.000 0.240 6 S C 1.558 176.166 174.600 0.014 0.000 1.014 6 S CA 1.522 59.781 58.200 0.099 0.000 0.980 6 S CB -1.025 62.172 63.200 -0.004 0.000 0.775 6 S HN 0.507 nan 8.310 nan 0.000 0.499 7 Y N 1.465 121.807 120.300 0.071 0.000 2.286 7 Y HA 0.236 4.786 4.550 0.000 0.000 0.293 7 Y C 2.288 178.242 175.900 0.090 0.000 1.124 7 Y CA 0.511 58.646 58.100 0.057 0.000 1.178 7 Y CB -0.423 38.054 38.460 0.028 0.000 1.010 7 Y HN 0.258 nan 8.280 nan 0.000 0.536 8 I N -0.418 120.314 120.570 0.271 0.000 2.202 8 I HA -0.294 3.876 4.170 0.000 0.000 0.242 8 I C 2.609 178.891 176.117 0.276 0.000 1.091 8 I CA 1.347 62.807 61.300 0.266 0.000 1.368 8 I CB -0.398 37.743 38.000 0.234 0.000 1.058 8 I HN 0.065 nan 8.210 nan 0.000 0.410 9 R N 1.010 121.622 120.500 0.187 0.000 2.096 9 R HA -0.252 4.088 4.340 0.000 0.000 0.240 9 R C 2.177 178.560 176.300 0.140 0.000 1.139 9 R CA 2.151 58.336 56.100 0.142 0.000 0.952 9 R CB -0.332 30.015 30.300 0.077 0.000 0.854 9 R HN 0.326 nan 8.270 nan 0.000 0.436 10 D N -0.473 119.971 120.400 0.072 0.000 2.218 10 D HA -0.114 4.526 4.640 0.000 0.000 0.204 10 D C 1.544 177.870 176.300 0.044 0.000 0.976 10 D CA 1.189 55.203 54.000 0.024 0.000 0.853 10 D CB 0.141 40.901 40.800 -0.067 0.000 0.939 10 D HN 0.424 nan 8.370 nan 0.000 0.481 11 A N -0.017 122.851 122.820 0.080 0.000 1.873 11 A HA -0.156 4.164 4.320 0.000 0.000 0.215 11 A C 1.781 179.318 177.584 -0.078 0.000 1.186 11 A CA 0.765 52.802 52.037 0.001 0.000 0.616 11 A CB -1.247 17.762 19.000 0.016 0.000 0.823 11 A HN 0.312 nan 8.150 nan 0.000 0.442 12 W N 0.803 122.117 121.300 0.024 0.000 3.096 12 W HA 0.124 4.784 4.660 -0.000 0.000 0.241 12 W C 1.711 178.245 176.519 0.025 0.000 1.316 12 W CA 0.742 58.104 57.345 0.029 0.000 1.520 12 W CB -0.027 29.450 29.460 0.028 0.000 1.128 12 W HN 0.489 nan 8.180 nan 0.000 0.707 13 E N -0.306 119.972 120.200 0.130 0.000 2.299 13 E HA -0.038 4.312 4.350 0.000 0.000 0.193 13 E C 0.385 177.011 176.600 0.044 0.000 0.998 13 E CA 0.595 57.050 56.400 0.092 0.000 0.851 13 E CB 0.019 29.752 29.700 0.055 0.000 0.795 13 E HN 0.146 nan 8.360 nan 0.000 0.492 14 N N 0.683 119.376 118.700 -0.011 0.000 2.733 14 N HA 0.079 4.819 4.740 0.000 0.000 0.271 14 N C -2.275 173.158 175.510 -0.128 0.000 1.720 14 N CA -0.760 52.264 53.050 -0.044 0.000 0.803 14 N CB 1.280 39.743 38.487 -0.041 0.000 1.208 14 N HN 0.035 nan 8.380 nan 0.000 0.498 15 P HA -0.117 nan 4.420 nan 0.000 0.222 15 P C 1.167 178.323 177.300 -0.240 0.000 1.142 15 P CA 1.066 63.941 63.100 -0.376 0.000 0.788 15 P CB 0.231 31.715 31.700 -0.360 0.000 0.767 16 G N -1.312 107.414 108.800 -0.124 0.000 3.042 16 G HA2 0.025 3.985 3.960 0.000 0.000 0.212 16 G HA3 0.025 3.985 3.960 0.000 0.000 0.212 16 G C 0.098 174.949 174.900 -0.082 0.000 1.166 16 G CA -0.038 45.014 45.100 -0.081 0.000 0.767 16 G HN 0.203 nan 8.290 nan 0.000 0.546 17 D N -0.490 119.850 120.400 -0.099 0.000 2.350 17 D HA 0.511 5.151 4.640 0.000 0.000 0.238 17 D C 0.970 177.211 176.300 -0.097 0.000 0.989 17 D CA 0.605 54.555 54.000 -0.083 0.000 0.921 17 D CB 1.804 42.566 40.800 -0.063 0.000 1.297 17 D HN 0.240 nan 8.370 nan 0.000 0.490 18 G N 0.860 109.612 108.800 -0.079 0.000 2.601 18 G HA2 -0.347 3.613 3.960 0.000 0.000 0.261 18 G HA3 -0.347 3.613 3.960 0.000 0.000 0.261 18 G C 0.871 175.719 174.900 -0.086 0.000 1.289 18 G CA 0.497 45.553 45.100 -0.074 0.000 0.920 18 G HN 0.551 nan 8.290 nan 0.000 0.571 19 Q N -1.015 118.741 119.800 -0.074 0.000 2.096 19 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 19 Q C 2.819 178.761 176.000 -0.097 0.000 0.982 19 Q CA 1.772 57.533 55.803 -0.071 0.000 0.850 19 Q CB -0.199 28.511 28.738 -0.045 0.000 0.901 19 Q HN 0.520 nan 8.270 nan 0.000 0.422 20 L N 0.942 122.080 121.223 -0.141 0.000 2.043 20 L HA -0.224 4.116 4.340 0.000 0.000 0.212 20 L C 2.208 178.951 176.870 -0.212 0.000 1.075 20 L CA 2.173 56.873 54.840 -0.233 0.000 0.752 20 L CB -0.967 40.844 42.059 -0.412 0.000 0.891 20 L HN 0.174 nan 8.230 nan 0.000 0.432 21 A N -0.920 121.799 122.820 -0.169 0.000 1.892 21 A HA -0.324 3.996 4.320 0.000 0.000 0.218 21 A C 2.351 179.895 177.584 -0.067 0.000 1.188 21 A CA 2.100 54.066 52.037 -0.119 0.000 0.631 21 A CB -0.789 18.150 19.000 -0.102 0.000 0.822 21 A HN 0.623 nan 8.150 nan 0.000 0.447 22 E N -0.527 119.629 120.200 -0.073 0.000 2.106 22 E HA -0.096 4.254 4.350 0.000 0.000 0.192 22 E C 1.967 178.585 176.600 0.031 0.000 0.984 22 E CA 0.700 57.080 56.400 -0.034 0.000 0.806 22 E CB -0.177 29.477 29.700 -0.077 0.000 0.750 22 E HN 0.613 nan 8.360 nan 0.000 0.458 23 L N 0.620 121.823 121.223 -0.033 0.000 2.046 23 L HA -0.235 4.105 4.340 0.000 0.000 0.208 23 L C 2.676 179.480 176.870 -0.110 0.000 1.077 23 L CA 1.083 55.894 54.840 -0.049 0.000 0.747 23 L CB -0.307 41.720 42.059 -0.054 0.000 0.896 23 L HN 0.272 nan 8.230 nan 0.000 0.432 24 Q N -1.140 118.581 119.800 -0.132 0.000 2.050 24 Q HA -0.277 4.063 4.340 0.000 0.000 0.202 24 Q C 1.834 177.730 176.000 -0.172 0.000 0.980 24 Q CA 1.946 57.620 55.803 -0.217 0.000 0.840 24 Q CB -0.668 27.978 28.738 -0.153 0.000 0.898 24 Q HN 0.590 nan 8.270 nan 0.000 0.424 25 W N 2.047 123.225 121.300 -0.203 0.000 2.321 25 W HA -0.265 4.395 4.660 0.000 0.000 0.306 25 W C 2.114 178.523 176.519 -0.183 0.000 1.217 25 W CA 2.124 59.375 57.345 -0.156 0.000 1.257 25 W CB -0.122 29.272 29.460 -0.110 0.000 1.145 25 W HN 0.229 nan 8.180 nan 0.000 0.509 26 Q N -0.332 119.492 119.800 0.040 0.000 1.916 26 Q HA -0.195 4.145 4.340 0.000 0.000 0.203 26 Q C 2.336 178.120 176.000 -0.361 0.000 0.983 26 Q CA 1.835 57.556 55.803 -0.137 0.000 0.846 26 Q CB -0.592 28.155 28.738 0.014 0.000 0.909 26 Q HN 0.210 nan 8.270 nan 0.000 0.427 27 R N 0.678 120.925 120.500 -0.421 0.000 2.168 27 R HA -0.286 4.054 4.340 0.000 0.000 0.242 27 R C 2.340 178.027 176.300 -1.020 0.000 1.123 27 R CA 2.267 57.920 56.100 -0.745 0.000 0.928 27 R CB -0.468 29.212 30.300 -1.033 0.000 0.873 27 R HN 0.385 nan 8.270 nan 0.000 0.434 28 Q N 0.204 119.379 119.800 -1.040 0.000 2.217 28 Q HA -0.286 4.054 4.340 0.000 0.000 0.209 28 Q C 2.210 177.971 176.000 -0.397 0.000 0.988 28 Q CA 1.805 57.132 55.803 -0.794 0.000 0.878 28 Q CB -0.144 28.305 28.738 -0.481 0.000 0.909 28 Q HN 0.510 nan 8.270 nan 0.000 0.424 29 Q N 0.212 119.770 119.800 -0.404 0.000 2.135 29 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 29 Q C 1.739 177.646 176.000 -0.155 0.000 0.981 29 Q CA 1.412 57.046 55.803 -0.280 0.000 0.856 29 Q CB 0.024 28.539 28.738 -0.372 0.000 0.902 29 Q HN 0.459 nan 8.270 nan 0.000 0.425 30 E N -0.605 119.487 120.200 -0.179 0.000 2.051 30 E HA -0.136 4.214 4.350 0.000 0.000 0.189 30 E C 1.704 178.373 176.600 0.115 0.000 0.979 30 E CA 0.569 56.947 56.400 -0.037 0.000 0.803 30 E CB -0.008 29.672 29.700 -0.033 0.000 0.761 30 E HN 0.375 nan 8.360 nan 0.000 0.451 31 W N 1.502 122.697 121.300 -0.175 0.000 2.318 31 W HA -0.150 4.510 4.660 0.000 0.000 0.313 31 W C 2.120 178.695 176.519 0.094 0.000 1.221 31 W CA 0.868 58.103 57.345 -0.182 0.000 1.266 31 W CB -0.931 28.089 29.460 -0.734 0.000 1.150 31 W HN 0.056 nan 8.180 nan 0.000 0.496 32 R N -0.104 120.622 120.500 0.377 0.000 2.200 32 R HA -0.141 4.199 4.340 0.000 0.000 0.234 32 R C 1.264 177.695 176.300 0.219 0.000 1.127 32 R CA 1.266 57.592 56.100 0.376 0.000 0.989 32 R CB -0.437 30.015 30.300 0.253 0.000 0.869 32 R HN 0.148 nan 8.270 nan 0.000 0.459 33 N N 0.505 119.301 118.700 0.160 0.000 2.230 33 N HA 0.030 4.770 4.740 0.000 0.000 0.202 33 N C -0.358 175.217 175.510 0.109 0.000 1.119 33 N CA 0.340 53.453 53.050 0.105 0.000 0.851 33 N CB 0.553 39.076 38.487 0.061 0.000 0.990 33 N HN 0.372 nan 8.380 nan 0.000 0.497 34 E N -0.415 119.876 120.200 0.151 0.000 2.284 34 E HA 0.498 4.848 4.350 0.000 0.000 0.255 34 E C 0.638 177.305 176.600 0.112 0.000 1.052 34 E CA -0.974 55.498 56.400 0.119 0.000 0.904 34 E CB 0.984 30.755 29.700 0.118 0.000 1.217 34 E HN 0.008 nan 8.360 nan 0.000 0.438 35 G N -0.386 108.460 108.800 0.075 0.000 2.570 35 G HA2 0.241 4.201 3.960 0.000 0.000 0.276 35 G HA3 0.241 4.201 3.960 0.000 0.000 0.276 35 G C 0.644 175.584 174.900 0.066 0.000 1.346 35 G CA 0.226 45.360 45.100 0.056 0.000 1.034 35 G HN 0.496 nan 8.290 nan 0.000 0.512 36 A N -1.775 121.066 122.820 0.034 0.000 1.968 36 A HA 0.343 4.663 4.320 0.000 0.000 0.217 36 A C 0.712 178.311 177.584 0.025 0.000 1.169 36 A CA 1.067 53.119 52.037 0.025 0.000 0.638 36 A CB -0.014 18.985 19.000 -0.001 0.000 0.812 36 A HN 0.634 nan 8.150 nan 0.000 0.446 37 V N 1.732 121.653 119.914 0.012 0.000 2.419 37 V HA 0.315 4.435 4.120 0.000 0.000 0.287 37 V C -1.437 174.673 176.094 0.026 0.000 1.017 37 V CA -0.795 61.516 62.300 0.017 0.000 0.844 37 V CB 1.475 33.286 31.823 -0.020 0.000 1.011 37 V HN 0.305 nan 8.190 nan 0.000 0.429 38 E N 3.631 123.850 120.200 0.032 0.000 2.145 38 E HA 0.385 4.735 4.350 0.000 0.000 0.270 38 E C -0.161 176.478 176.600 0.065 0.000 0.906 38 E CA -0.675 55.745 56.400 0.033 0.000 0.761 38 E CB 2.376 32.070 29.700 -0.010 0.000 1.116 38 E HN 0.605 nan 8.360 nan 0.000 0.408 39 R N 3.708 124.286 120.500 0.131 0.000 2.543 39 R HA 0.344 4.684 4.340 0.000 0.000 0.277 39 R C 0.123 176.453 176.300 0.050 0.000 1.074 39 R CA -0.125 56.059 56.100 0.140 0.000 1.076 39 R CB 0.329 30.755 30.300 0.210 0.000 0.993 39 R HN 0.617 nan 8.270 nan 0.000 0.459 40 I N 0.032 120.609 120.570 0.012 0.000 2.730 40 I HA 0.324 4.494 4.170 0.000 0.000 0.298 40 I C 0.189 176.314 176.117 0.013 0.000 1.089 40 I CA -0.913 60.390 61.300 0.005 0.000 1.041 40 I CB 2.517 40.503 38.000 -0.023 0.000 1.235 40 I HN 0.697 nan 8.210 nan 0.000 0.423 41 E N 2.715 122.932 120.200 0.029 0.000 2.150 41 E HA 0.047 4.397 4.350 0.000 0.000 0.193 41 E C -0.064 176.571 176.600 0.057 0.000 0.985 41 E CA 0.890 57.316 56.400 0.042 0.000 0.814 41 E CB 0.359 30.086 29.700 0.044 0.000 0.752 41 E HN 0.460 nan 8.360 nan 0.000 0.466 42 R N 0.419 120.940 120.500 0.035 0.000 2.673 42 R HA 0.349 4.689 4.340 0.000 0.000 0.281 42 R C -2.764 173.506 176.300 -0.051 0.000 0.991 42 R CA -2.160 53.950 56.100 0.017 0.000 0.896 42 R CB 1.403 31.732 30.300 0.048 0.000 1.201 42 R HN -0.104 nan 8.270 nan 0.000 0.457 43 P HA 0.069 nan 4.420 nan 0.000 0.267 43 P C 0.411 177.679 177.300 -0.054 0.000 1.200 43 P CA 0.183 63.185 63.100 -0.163 0.000 0.772 43 P CB 0.647 32.101 31.700 -0.409 0.000 0.855 44 T N 1.622 116.186 114.554 0.018 0.000 3.067 44 T HA 0.016 4.366 4.350 0.000 0.000 0.261 44 T C 0.642 175.321 174.700 -0.036 0.000 1.110 44 T CA 0.957 63.098 62.100 0.068 0.000 1.113 44 T CB -0.128 68.843 68.868 0.171 0.000 0.917 44 T HN 0.332 nan 8.240 nan 0.000 0.499 45 R N 0.988 121.350 120.500 -0.231 0.000 2.651 45 R HA 0.394 4.734 4.340 0.000 0.000 0.282 45 R C 0.744 176.808 176.300 -0.394 0.000 1.565 45 R CA -0.211 55.628 56.100 -0.435 0.000 1.661 45 R CB 0.322 30.086 30.300 -0.894 0.000 1.189 45 R HN 0.174 nan 8.270 nan 0.000 0.621 46 L N 1.704 122.823 121.223 -0.174 0.000 2.010 46 L HA -0.352 3.988 4.340 0.000 0.000 0.219 46 L C 2.147 178.926 176.870 -0.151 0.000 1.077 46 L CA 2.263 57.034 54.840 -0.115 0.000 0.773 46 L CB -0.163 41.957 42.059 0.101 0.000 0.892 46 L HN 0.649 nan 8.230 nan 0.000 0.436 47 D N -0.323 120.027 120.400 -0.084 0.000 2.133 47 D HA -0.309 4.331 4.640 0.000 0.000 0.195 47 D C 1.972 178.136 176.300 -0.228 0.000 0.997 47 D CA 1.709 55.625 54.000 -0.139 0.000 0.840 47 D CB -0.264 40.538 40.800 0.002 0.000 0.947 47 D HN 0.166 nan 8.370 nan 0.000 0.452 48 K N 1.180 121.378 120.400 -0.337 0.000 2.025 48 K HA 0.032 4.352 4.320 0.000 0.000 0.207 48 K C 2.226 178.598 176.600 -0.380 0.000 1.049 48 K CA 1.777 57.807 56.287 -0.429 0.000 0.933 48 K CB -0.726 31.311 32.500 -0.772 0.000 0.714 48 K HN 0.162 nan 8.250 nan 0.000 0.438 49 A N 1.050 123.596 122.820 -0.457 0.000 1.851 49 A HA -0.188 4.132 4.320 0.000 0.000 0.216 49 A C 2.164 179.753 177.584 0.007 0.000 1.195 49 A CA 1.899 53.828 52.037 -0.180 0.000 0.622 49 A CB -0.604 18.169 19.000 -0.379 0.000 0.831 49 A HN 0.360 nan 8.150 nan 0.000 0.444 50 R N -0.646 119.845 120.500 -0.015 0.000 2.105 50 R HA -0.125 4.215 4.340 0.000 0.000 0.239 50 R C 2.620 178.893 176.300 -0.045 0.000 1.135 50 R CA 1.488 57.597 56.100 0.014 0.000 0.967 50 R CB -0.498 29.708 30.300 -0.155 0.000 0.861 50 R HN 0.566 nan 8.270 nan 0.000 0.442 51 S N 0.775 116.417 115.700 -0.097 0.000 2.382 51 S HA -0.161 4.309 4.470 0.000 0.000 0.228 51 S C 1.779 176.368 174.600 -0.018 0.000 1.027 51 S CA 1.236 59.393 58.200 -0.071 0.000 0.991 51 S CB 0.053 63.199 63.200 -0.090 0.000 0.823 51 S HN 0.357 nan 8.310 nan 0.000 0.469 52 Q N -0.771 119.034 119.800 0.008 0.000 2.432 52 Q HA 0.211 4.551 4.340 0.000 0.000 0.205 52 Q C 1.456 177.510 176.000 0.091 0.000 0.945 52 Q CA 0.649 56.486 55.803 0.057 0.000 0.924 52 Q CB 0.327 29.121 28.738 0.094 0.000 1.016 52 Q HN 0.717 nan 8.270 nan 0.000 0.503 53 G N 0.043 108.898 108.800 0.092 0.000 2.485 53 G HA2 -0.244 3.716 3.960 0.000 0.000 0.181 53 G HA3 -0.244 3.716 3.960 0.000 0.000 0.181 53 G C -0.254 174.705 174.900 0.099 0.000 0.999 53 G CA -0.438 44.723 45.100 0.101 0.000 0.721 53 G HN 0.320 nan 8.290 nan 0.000 0.486 54 Y N 2.332 122.626 120.300 -0.010 0.000 2.652 54 Y HA 0.486 5.036 4.550 0.000 0.000 0.344 54 Y C 0.366 176.243 175.900 -0.037 0.000 1.254 54 Y CA 0.743 58.829 58.100 -0.024 0.000 1.480 54 Y CB 0.501 38.952 38.460 -0.015 0.000 1.345 54 Y HN 0.146 nan 8.280 nan 0.000 0.617 55 K N 3.463 123.341 120.400 -0.869 0.000 2.542 55 K HA 0.580 4.900 4.320 0.000 0.000 0.259 55 K C -1.544 174.494 176.600 -0.936 0.000 0.932 55 K CA -0.784 55.098 56.287 -0.675 0.000 0.820 55 K CB 1.883 34.187 32.500 -0.326 0.000 1.345 55 K HN 0.672 nan 8.250 nan 0.000 0.432 56 A N 3.271 125.752 122.820 -0.565 0.000 2.797 56 A HA 0.211 4.531 4.320 0.000 0.000 0.296 56 A C -0.209 177.236 177.584 -0.232 0.000 1.580 56 A CA 0.499 52.335 52.037 -0.335 0.000 1.277 56 A CB -0.381 18.557 19.000 -0.103 0.000 1.101 56 A HN 0.657 nan 8.150 nan 0.000 0.562 57 K N 1.256 121.501 120.400 -0.259 0.000 2.499 57 K HA 0.377 4.698 4.320 0.000 0.000 0.277 57 K C -0.912 175.556 176.600 -0.219 0.000 1.025 57 K CA -0.699 55.465 56.287 -0.205 0.000 0.900 57 K CB 1.137 33.511 32.500 -0.209 0.000 1.494 57 K HN 0.611 nan 8.250 nan 0.000 0.442 58 Q N 0.194 119.836 119.800 -0.263 0.000 2.296 58 Q HA 0.326 4.666 4.340 0.000 0.000 0.262 58 Q C 0.394 176.099 176.000 -0.492 0.000 0.981 58 Q CA 0.862 56.432 55.803 -0.388 0.000 0.905 58 Q CB 1.176 29.583 28.738 -0.551 0.000 1.186 58 Q HN 0.927 nan 8.270 nan 0.000 0.399 59 G N 1.325 109.918 108.800 -0.344 0.000 2.179 59 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 59 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 59 G C -0.093 174.702 174.900 -0.176 0.000 0.990 59 G CA -0.286 44.672 45.100 -0.236 0.000 0.646 59 G HN 0.472 nan 8.290 nan 0.000 0.517 60 V N 1.608 121.415 119.914 -0.178 0.000 2.370 60 V HA 0.752 4.872 4.120 0.000 0.000 0.279 60 V C 0.053 176.093 176.094 -0.091 0.000 1.029 60 V CA -0.520 61.697 62.300 -0.139 0.000 0.870 60 V CB 1.374 33.082 31.823 -0.192 0.000 0.984 60 V HN 0.271 nan 8.190 nan 0.000 0.451 61 I N 4.942 125.446 120.570 -0.111 0.000 2.689 61 I HA 0.631 4.801 4.170 0.000 0.000 0.299 61 I C -0.332 175.702 176.117 -0.137 0.000 1.059 61 I CA -0.469 60.736 61.300 -0.159 0.000 1.055 61 I CB 2.329 40.117 38.000 -0.354 0.000 1.243 61 I HN 0.290 nan 8.210 nan 0.000 0.425 62 V N 3.655 123.499 119.914 -0.116 0.000 2.735 62 V HA 0.944 5.064 4.120 0.000 0.000 0.310 62 V C -0.584 175.436 176.094 -0.124 0.000 1.061 62 V CA -0.679 61.554 62.300 -0.111 0.000 0.913 62 V CB 1.710 33.488 31.823 -0.075 0.000 1.005 62 V HN 0.865 nan 8.190 nan 0.000 0.428 63 A N 4.033 126.783 122.820 -0.118 0.000 2.459 63 A HA 0.777 5.097 4.320 0.000 0.000 0.296 63 A C -0.706 176.833 177.584 -0.074 0.000 1.039 63 A CA -0.727 51.292 52.037 -0.030 0.000 0.698 63 A CB 1.561 20.646 19.000 0.142 0.000 1.261 63 A HN 0.808 nan 8.150 nan 0.000 0.405 64 R N 1.673 122.111 120.500 -0.103 0.000 2.410 64 R HA 0.660 5.000 4.340 0.000 0.000 0.288 64 R C -1.409 174.865 176.300 -0.043 0.000 1.051 64 R CA -0.146 55.855 56.100 -0.165 0.000 1.021 64 R CB 0.975 31.049 30.300 -0.375 0.000 1.032 64 R HN 0.493 nan 8.270 nan 0.000 0.481 65 V N 3.139 123.062 119.914 0.015 0.000 2.638 65 V HA 0.297 4.417 4.120 0.000 0.000 0.306 65 V C -0.630 175.506 176.094 0.071 0.000 1.052 65 V CA -0.756 61.574 62.300 0.050 0.000 0.885 65 V CB 1.922 33.758 31.823 0.022 0.000 0.999 65 V HN 0.949 nan 8.190 nan 0.000 0.424 66 S N 4.194 119.893 115.700 -0.001 0.000 2.454 66 S HA 0.866 5.336 4.470 0.000 0.000 0.306 66 S C -0.953 173.520 174.600 -0.212 0.000 1.100 66 S CA -0.574 57.454 58.200 -0.287 0.000 1.087 66 S CB 1.785 64.711 63.200 -0.457 0.000 1.019 66 S HN 0.475 nan 8.310 nan 0.000 0.480 67 V N 4.108 123.879 119.914 -0.239 0.000 2.680 67 V HA 0.587 4.707 4.120 0.000 0.000 0.309 67 V C 0.224 176.217 176.094 -0.169 0.000 1.052 67 V CA -1.147 61.066 62.300 -0.144 0.000 0.908 67 V CB 1.891 33.672 31.823 -0.071 0.000 1.001 67 V HN 1.077 nan 8.190 nan 0.000 0.431 68 R N 3.616 124.046 120.500 -0.116 0.000 2.538 68 R HA 0.132 4.472 4.340 0.000 0.000 0.282 68 R C -0.337 175.915 176.300 -0.081 0.000 1.009 68 R CA 0.272 56.313 56.100 -0.098 0.000 1.063 68 R CB -0.065 30.198 30.300 -0.060 0.000 0.945 68 R HN 0.706 nan 8.270 nan 0.000 0.414 69 K N 1.458 121.809 120.400 -0.081 0.000 2.118 69 K HA 0.465 4.785 4.320 0.000 0.000 0.240 69 K C 0.193 176.776 176.600 -0.028 0.000 1.035 69 K CA 0.733 56.989 56.287 -0.051 0.000 0.899 69 K CB 0.527 33.000 32.500 -0.046 0.000 1.085 69 K HN 0.941 nan 8.250 nan 0.000 0.498 70 G N -0.156 108.636 108.800 -0.013 0.000 2.409 70 G HA2 -0.176 3.784 3.960 0.000 0.000 0.421 70 G HA3 -0.176 3.784 3.960 0.000 0.000 0.421 70 G C -0.312 174.587 174.900 -0.002 0.000 1.259 70 G CA -0.245 44.852 45.100 -0.006 0.000 1.011 70 G HN 0.698 nan 8.290 nan 0.000 0.497 71 S N -0.353 115.347 115.700 0.000 0.000 2.448 71 S HA 0.836 5.306 4.470 0.000 0.000 0.271 71 S C 0.876 175.477 174.600 0.000 0.000 1.145 71 S CA 0.783 58.984 58.200 0.002 0.000 1.022 71 S CB 0.780 63.983 63.200 0.005 0.000 1.202 71 S HN 2.462 nan 8.310 nan 0.000 0.479 72 A N 0.540 123.362 122.820 0.003 0.000 2.362 72 A HA 0.590 4.910 4.320 0.000 0.000 0.276 72 A C -0.286 177.300 177.584 0.003 0.000 1.153 72 A CA -0.561 51.477 52.037 0.003 0.000 0.813 72 A CB -0.348 18.655 19.000 0.005 0.000 1.081 72 A HN 0.573 nan 8.150 nan 0.000 0.507 73 R N 2.164 122.664 120.500 0.001 0.000 2.593 73 R HA 0.259 4.599 4.340 0.000 0.000 0.282 73 R C -0.027 176.275 176.300 0.004 0.000 1.300 73 R CA 0.295 56.395 56.100 0.001 0.000 1.221 73 R CB 0.031 30.329 30.300 -0.003 0.000 1.157 73 R HN 0.672 nan 8.270 nan 0.000 0.555 74 K N 1.740 122.145 120.400 0.008 0.000 2.259 74 K HA 0.419 4.739 4.320 0.000 0.000 0.249 74 K C -0.496 176.112 176.600 0.014 0.000 0.942 74 K CA -0.850 55.444 56.287 0.012 0.000 0.816 74 K CB 1.396 33.907 32.500 0.017 0.000 1.155 74 K HN 0.383 nan 8.250 nan 0.000 0.428 75 R N 2.854 123.362 120.500 0.014 0.000 2.308 75 R HA 0.169 4.509 4.340 0.000 0.000 0.305 75 R C 0.236 176.550 176.300 0.023 0.000 1.053 75 R CA -0.526 55.580 56.100 0.011 0.000 0.957 75 R CB 1.005 31.307 30.300 0.005 0.000 1.022 75 R HN 0.501 nan 8.270 nan 0.000 0.461 76 R N 3.287 123.793 120.500 0.010 0.000 2.640 76 R HA -0.057 4.283 4.340 0.000 0.000 0.270 76 R C 0.270 176.559 176.300 -0.018 0.000 1.024 76 R CA -0.269 55.839 56.100 0.014 0.000 1.085 76 R CB 0.468 30.739 30.300 -0.048 0.000 0.963 76 R HN 0.673 nan 8.270 nan 0.000 0.426 77 H N 3.564 122.633 119.070 -0.001 0.000 3.046 77 H HA -0.001 4.555 4.556 0.000 0.000 0.303 77 H C -0.399 174.929 175.328 -0.001 0.000 1.002 77 H CA 0.333 56.380 56.048 -0.001 0.000 1.460 77 H CB 0.565 30.327 29.762 -0.001 0.000 1.493 77 H HN 0.596 nan 8.280 nan 0.000 0.559 78 K N 2.550 122.914 120.400 -0.059 0.000 2.400 78 K HA 0.229 4.549 4.320 0.000 0.000 0.194 78 K C 0.713 177.297 176.600 -0.025 0.000 1.033 78 K CA 0.549 56.787 56.287 -0.083 0.000 1.021 78 K CB 0.628 33.103 32.500 -0.041 0.000 0.808 78 K HN 0.662 nan 8.250 nan 0.000 0.505 79 A N 0.805 123.659 122.820 0.057 0.000 2.312 79 A HA 0.630 4.950 4.320 0.000 0.000 0.310 79 A C -0.025 177.667 177.584 0.180 0.000 1.139 79 A CA -0.545 51.543 52.037 0.084 0.000 0.886 79 A CB 0.554 19.591 19.000 0.061 0.000 1.350 79 A HN 0.154 nan 8.150 nan 0.000 0.479 80 G N -0.258 108.609 108.800 0.112 0.000 2.305 80 G HA2 0.471 4.431 3.960 0.000 0.000 0.243 80 G HA3 0.471 4.431 3.960 0.000 0.000 0.243 80 G C -0.213 174.723 174.900 0.059 0.000 1.288 80 G CA 0.180 45.342 45.100 0.103 0.000 0.901 80 G HN 0.654 nan 8.290 nan 0.000 0.516 81 R N -0.062 120.435 120.500 -0.005 0.000 2.668 81 R HA 0.356 4.696 4.340 0.000 0.000 0.272 81 R C 0.111 176.329 176.300 -0.138 0.000 1.019 81 R CA -0.868 55.138 56.100 -0.157 0.000 0.894 81 R CB 1.672 31.687 30.300 -0.476 0.000 1.228 81 R HN 0.794 nan 8.270 nan 0.000 0.460 82 R N 0.966 121.402 120.500 -0.107 0.000 2.531 82 R HA 0.238 4.578 4.340 0.000 0.000 0.273 82 R C 0.520 176.766 176.300 -0.090 0.000 1.070 82 R CA 0.169 56.227 56.100 -0.071 0.000 1.112 82 R CB 0.998 31.270 30.300 -0.046 0.000 1.049 82 R HN 0.849 nan 8.270 nan 0.000 0.508 83 S N 1.328 116.994 115.700 -0.056 0.000 2.434 83 S HA -0.318 4.152 4.470 0.000 0.000 0.250 83 S C 1.654 176.219 174.600 -0.058 0.000 1.102 83 S CA 1.546 59.719 58.200 -0.046 0.000 1.104 83 S CB -0.380 62.806 63.200 -0.023 0.000 0.957 83 S HN 0.687 nan 8.310 nan 0.000 0.456 84 K N 1.328 121.696 120.400 -0.054 0.000 2.020 84 K HA -0.001 4.319 4.320 0.000 0.000 0.212 84 K C 1.124 177.684 176.600 -0.068 0.000 1.050 84 K CA 1.234 57.492 56.287 -0.049 0.000 0.929 84 K CB -0.344 32.133 32.500 -0.039 0.000 0.714 84 K HN 0.376 nan 8.250 nan 0.000 0.443 85 R N 1.270 121.707 120.500 -0.106 0.000 3.782 85 R HA 0.145 4.485 4.340 0.000 0.000 0.291 85 R C 0.636 176.777 176.300 -0.265 0.000 1.539 85 R CA 0.126 56.144 56.100 -0.136 0.000 1.345 85 R CB 0.126 30.354 30.300 -0.120 0.000 1.408 85 R HN 0.344 nan 8.270 nan 0.000 0.654 86 Q N -0.907 118.770 119.800 -0.205 0.000 2.126 86 Q HA 0.167 4.507 4.340 0.000 0.000 0.233 86 Q C 0.632 176.638 176.000 0.009 0.000 0.788 86 Q CA -0.097 55.578 55.803 -0.213 0.000 0.968 86 Q CB 1.458 30.098 28.738 -0.163 0.000 1.163 86 Q HN 0.384 nan 8.270 nan 0.000 0.471 87 G N 0.215 109.011 108.800 -0.008 0.000 2.559 87 G HA2 0.229 4.189 3.960 0.000 0.000 0.235 87 G HA3 0.229 4.189 3.960 0.000 0.000 0.235 87 G C 0.526 175.449 174.900 0.039 0.000 1.266 87 G CA 0.045 45.156 45.100 0.017 0.000 0.847 87 G HN 0.070 nan 8.290 nan 0.000 0.583 88 V N 0.357 120.292 119.914 0.036 0.000 3.474 88 V HA 0.019 4.139 4.120 0.000 0.000 0.195 88 V C 2.270 178.377 176.094 0.022 0.000 1.431 88 V CA 1.134 63.455 62.300 0.036 0.000 1.268 88 V CB -0.094 31.756 31.823 0.044 0.000 1.195 88 V HN 0.644 nan 8.190 nan 0.000 0.542 89 T N 0.570 115.135 114.554 0.020 0.000 3.113 89 T HA 0.094 4.444 4.350 0.000 0.000 0.256 89 T C 1.525 176.232 174.700 0.012 0.000 1.131 89 T CA 0.889 62.998 62.100 0.014 0.000 1.074 89 T CB -0.005 68.871 68.868 0.013 0.000 0.944 89 T HN 0.337 nan 8.240 nan 0.000 0.516 90 R N -0.356 120.151 120.500 0.012 0.000 2.487 90 R HA 0.378 4.718 4.340 0.000 0.000 0.272 90 R C 0.004 176.309 176.300 0.009 0.000 0.928 90 R CA -0.135 55.971 56.100 0.010 0.000 1.077 90 R CB 0.680 30.985 30.300 0.009 0.000 1.265 90 R HN 0.310 nan 8.270 nan 0.000 0.537 91 I N 2.615 123.191 120.570 0.009 0.000 2.471 91 I HA 0.033 4.203 4.170 0.000 0.000 0.286 91 I C 0.654 176.776 176.117 0.007 0.000 1.079 91 I CA 0.188 61.493 61.300 0.008 0.000 1.398 91 I CB 1.238 39.243 38.000 0.008 0.000 1.403 91 I HN 0.109 nan 8.210 nan 0.000 0.530 92 T N 4.344 118.902 114.554 0.006 0.000 2.949 92 T HA 0.564 4.914 4.350 0.000 0.000 0.287 92 T C 0.143 174.846 174.700 0.005 0.000 1.034 92 T CA -1.151 60.953 62.100 0.006 0.000 1.018 92 T CB 1.456 70.328 68.868 0.006 0.000 1.135 92 T HN 0.380 nan 8.240 nan 0.000 0.532 93 R N 0.252 120.755 120.500 0.004 0.000 2.583 93 R HA 0.400 4.740 4.340 0.000 0.000 0.268 93 R C 1.116 177.418 176.300 0.003 0.000 1.101 93 R CA -0.723 55.379 56.100 0.003 0.000 1.180 93 R CB 0.679 30.980 30.300 0.002 0.000 1.128 93 R HN 0.715 nan 8.270 nan 0.000 0.568 94 R N 0.260 120.762 120.500 0.003 0.000 2.300 94 R HA 0.096 4.436 4.340 0.000 0.000 0.199 94 R C 0.405 176.704 176.300 -0.001 0.000 0.920 94 R CA 0.375 56.476 56.100 0.002 0.000 1.046 94 R CB 0.301 30.603 30.300 0.003 0.000 0.984 94 R HN 0.288 nan 8.270 nan 0.000 0.493 95 K N 2.267 122.666 120.400 -0.003 0.000 2.159 95 K HA 0.052 4.372 4.320 0.000 0.000 0.266 95 K C -0.643 175.948 176.600 -0.015 0.000 0.975 95 K CA -0.615 55.666 56.287 -0.010 0.000 0.865 95 K CB 1.052 33.547 32.500 -0.009 0.000 1.087 95 K HN 0.002 nan 8.250 nan 0.000 0.446 96 D N 3.291 123.678 120.400 -0.022 0.000 2.358 96 D HA 0.000 4.640 4.640 0.000 0.000 0.244 96 D C 1.324 177.597 176.300 -0.044 0.000 1.163 96 D CA -0.292 53.695 54.000 -0.021 0.000 0.945 96 D CB 0.855 41.646 40.800 -0.015 0.000 1.152 96 D HN 0.440 nan 8.370 nan 0.000 0.451 97 I N -0.246 120.307 120.570 -0.028 0.000 2.361 97 I HA -0.300 3.870 4.170 0.000 0.000 0.251 97 I C 2.644 178.655 176.117 -0.177 0.000 1.133 97 I CA 1.194 62.468 61.300 -0.044 0.000 1.413 97 I CB -0.325 37.695 38.000 0.034 0.000 1.073 97 I HN 0.525 nan 8.210 nan 0.000 0.424 98 Q N 1.321 120.944 119.800 -0.295 0.000 2.124 98 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 98 Q C 2.297 178.066 176.000 -0.385 0.000 0.977 98 Q CA 1.619 57.005 55.803 -0.696 0.000 0.850 98 Q CB -0.041 28.405 28.738 -0.487 0.000 0.901 98 Q HN 0.311 nan 8.270 nan 0.000 0.429 99 R N -0.579 119.795 120.500 -0.210 0.000 2.092 99 R HA -0.057 4.283 4.340 0.000 0.000 0.231 99 R C 2.049 178.272 176.300 -0.129 0.000 1.119 99 R CA 1.196 57.208 56.100 -0.148 0.000 0.970 99 R CB -0.043 30.202 30.300 -0.092 0.000 0.864 99 R HN 0.190 nan 8.270 nan 0.000 0.440 100 V N 0.603 120.451 119.914 -0.109 0.000 2.515 100 V HA -0.167 3.953 4.120 0.000 0.000 0.250 100 V C 2.292 178.337 176.094 -0.081 0.000 1.058 100 V CA 1.787 64.045 62.300 -0.069 0.000 1.064 100 V CB -0.572 31.222 31.823 -0.049 0.000 0.675 100 V HN 0.510 nan 8.190 nan 0.000 0.461 101 A N -0.064 122.677 122.820 -0.132 0.000 1.898 101 A HA -0.193 4.127 4.320 0.000 0.000 0.216 101 A C 2.180 179.699 177.584 -0.108 0.000 1.181 101 A CA 1.596 53.565 52.037 -0.113 0.000 0.620 101 A CB -0.387 18.519 19.000 -0.157 0.000 0.819 101 A HN 0.611 nan 8.150 nan 0.000 0.442 102 E N -0.118 119.989 120.200 -0.155 0.000 2.077 102 E HA -0.210 4.140 4.350 0.000 0.000 0.193 102 E C 1.961 178.469 176.600 -0.152 0.000 0.989 102 E CA 1.308 57.620 56.400 -0.148 0.000 0.800 102 E CB -0.219 29.378 29.700 -0.171 0.000 0.746 102 E HN 0.719 nan 8.360 nan 0.000 0.452 103 E N 0.788 120.893 120.200 -0.158 0.000 2.051 103 E HA -0.157 4.193 4.350 0.000 0.000 0.192 103 E C 2.216 178.825 176.600 0.015 0.000 0.991 103 E CA 0.697 57.000 56.400 -0.162 0.000 0.799 103 E CB -0.027 29.654 29.700 -0.032 0.000 0.748 103 E HN 0.160 nan 8.360 nan 0.000 0.449 104 R N 0.502 121.015 120.500 0.022 0.000 2.083 104 R HA -0.165 4.175 4.340 0.000 0.000 0.237 104 R C 2.430 178.758 176.300 0.045 0.000 1.137 104 R CA 1.266 57.391 56.100 0.040 0.000 0.951 104 R CB -0.430 29.876 30.300 0.009 0.000 0.851 104 R HN 0.113 nan 8.270 nan 0.000 0.434 105 A N 0.413 123.260 122.820 0.045 0.000 1.873 105 A HA -0.241 4.079 4.320 0.000 0.000 0.218 105 A C 2.222 179.936 177.584 0.216 0.000 1.193 105 A CA 2.086 54.206 52.037 0.138 0.000 0.629 105 A CB -0.860 18.208 19.000 0.114 0.000 0.826 105 A HN 0.333 nan 8.150 nan 0.000 0.447 106 S N -1.195 114.570 115.700 0.109 0.000 2.419 106 S HA -0.158 4.312 4.470 0.000 0.000 0.233 106 S C 2.186 176.927 174.600 0.235 0.000 1.016 106 S CA 1.154 59.438 58.200 0.141 0.000 0.974 106 S CB -0.377 62.776 63.200 -0.077 0.000 0.786 106 S HN 0.533 nan 8.310 nan 0.000 0.492 107 R N 0.321 120.957 120.500 0.227 0.000 2.066 107 R HA -0.007 4.333 4.340 0.000 0.000 0.232 107 R C 2.403 178.714 176.300 0.018 0.000 1.131 107 R CA 1.674 57.874 56.100 0.168 0.000 0.955 107 R CB -1.549 28.827 30.300 0.127 0.000 0.851 107 R HN 0.400 nan 8.270 nan 0.000 0.432 108 T N 0.958 115.457 114.554 -0.091 0.000 2.665 108 T HA -0.136 4.214 4.350 0.000 0.000 0.268 108 T C 0.586 174.999 174.700 -0.478 0.000 1.035 108 T CA 1.300 63.176 62.100 -0.372 0.000 1.151 108 T CB -0.197 68.272 68.868 -0.664 0.000 0.862 108 T HN 0.099 nan 8.240 nan 0.000 0.438 109 F N 1.972 121.937 119.950 0.026 0.000 2.387 109 F HA 0.309 4.836 4.527 0.000 0.000 0.332 109 F C -1.424 174.398 175.800 0.037 0.000 1.174 109 F CA -2.686 55.327 58.000 0.022 0.000 1.257 109 F CB 0.738 39.742 39.000 0.008 0.000 1.569 109 F HN 0.018 nan 8.300 nan 0.000 0.554 110 P HA -0.271 nan 4.420 nan 0.000 0.217 110 P C 1.116 178.489 177.300 0.120 0.000 1.151 110 P CA 1.750 64.922 63.100 0.120 0.000 0.849 110 P CB 0.177 31.913 31.700 0.060 0.000 0.787 111 N N -0.062 118.707 118.700 0.116 0.000 2.409 111 N HA -0.047 4.693 4.740 0.000 0.000 0.179 111 N C 0.904 176.457 175.510 0.072 0.000 1.032 111 N CA 0.400 53.500 53.050 0.084 0.000 0.898 111 N CB -0.856 37.673 38.487 0.070 0.000 0.971 111 N HN 0.225 nan 8.380 nan 0.000 0.441 112 L N 0.819 122.101 121.223 0.098 0.000 2.421 112 L HA 0.368 4.708 4.340 0.000 0.000 0.263 112 L C 0.500 177.385 176.870 0.024 0.000 1.122 112 L CA -0.652 54.207 54.840 0.032 0.000 0.804 112 L CB 0.806 42.855 42.059 -0.017 0.000 1.150 112 L HN -0.060 nan 8.230 nan 0.000 0.457 113 R N 0.699 121.178 120.500 -0.035 0.000 2.562 113 R HA 0.463 4.803 4.340 0.000 0.000 0.298 113 R C -1.113 175.143 176.300 -0.072 0.000 0.961 113 R CA -0.907 55.167 56.100 -0.043 0.000 0.881 113 R CB 2.161 32.423 30.300 -0.065 0.000 1.159 113 R HN 0.284 nan 8.270 nan 0.000 0.450 114 V N 4.649 124.523 119.914 -0.068 0.000 2.529 114 V HA -0.060 4.060 4.120 0.000 0.000 0.292 114 V C 1.230 177.306 176.094 -0.029 0.000 1.028 114 V CA 0.250 62.508 62.300 -0.069 0.000 1.074 114 V CB 0.898 32.661 31.823 -0.100 0.000 0.958 114 V HN 0.694 nan 8.190 nan 0.000 0.481 115 L N 3.841 125.054 121.223 -0.017 0.000 2.269 115 L HA 0.369 4.709 4.340 0.000 0.000 0.200 115 L C 0.725 177.643 176.870 0.080 0.000 1.069 115 L CA 1.470 56.340 54.840 0.050 0.000 0.804 115 L CB 0.372 42.446 42.059 0.025 0.000 0.987 115 L HN 0.831 nan 8.230 nan 0.000 0.468 116 N N -1.303 117.419 118.700 0.037 0.000 3.395 116 N HA 0.219 4.959 4.740 0.000 0.000 0.293 116 N C -1.504 174.002 175.510 -0.006 0.000 1.489 116 N CA 0.444 53.516 53.050 0.038 0.000 0.871 116 N CB 1.552 40.091 38.487 0.086 0.000 1.649 116 N HN 0.134 nan 8.380 nan 0.000 0.501 117 S N -0.614 115.088 115.700 0.004 0.000 2.595 117 S HA 0.745 5.215 4.470 0.000 0.000 0.270 117 S C -1.978 172.628 174.600 0.011 0.000 1.145 117 S CA -0.757 57.379 58.200 -0.106 0.000 0.825 117 S CB 1.425 64.534 63.200 -0.152 0.000 1.107 117 S HN 0.630 nan 8.310 nan 0.000 0.461 118 Y N -1.236 119.080 120.300 0.026 0.000 2.609 118 Y HA 0.833 5.383 4.550 0.000 0.000 0.336 118 Y C -0.267 175.685 175.900 0.087 0.000 1.129 118 Y CA -0.869 57.254 58.100 0.038 0.000 1.040 118 Y CB 0.931 39.350 38.460 -0.068 0.000 1.310 118 Y HN 0.884 nan 8.280 nan 0.000 0.460 119 S N 0.626 116.469 115.700 0.239 0.000 2.565 119 S HA 0.507 4.977 4.470 0.000 0.000 0.274 119 S C -0.074 174.535 174.600 0.015 0.000 1.309 119 S CA 0.070 58.262 58.200 -0.013 0.000 1.043 119 S CB 0.660 63.867 63.200 0.011 0.000 0.939 119 S HN 1.490 nan 8.310 nan 0.000 0.504 120 V N 1.368 121.282 119.914 -0.001 0.000 2.841 120 V HA 0.746 4.866 4.120 0.000 0.000 0.363 120 V C 0.617 177.038 176.094 0.546 0.000 1.330 120 V CA 0.180 62.564 62.300 0.140 0.000 1.207 120 V CB -0.797 31.077 31.823 0.084 0.000 1.318 120 V HN 1.494 nan 8.190 nan 0.000 0.603 121 G N 0.891 109.976 108.800 0.475 0.000 2.610 121 G HA2 0.236 4.196 3.960 0.000 0.000 0.304 121 G HA3 0.236 4.196 3.960 0.000 0.000 0.304 121 G C -0.807 174.384 174.900 0.486 0.000 1.309 121 G CA 0.207 45.610 45.100 0.505 0.000 0.906 121 G HN 1.793 nan 8.290 nan 0.000 0.521 122 Q N -1.246 118.851 119.800 0.495 0.000 2.900 122 Q HA 0.608 4.948 4.340 0.000 0.000 0.297 122 Q C -1.236 174.979 176.000 0.359 0.000 0.889 122 Q CA -0.186 55.854 55.803 0.395 0.000 0.777 122 Q CB 1.297 30.126 28.738 0.151 0.000 1.518 122 Q HN 1.055 nan 8.270 nan 0.000 0.430 123 D N -0.426 120.119 120.400 0.241 0.000 2.846 123 D HA 0.388 5.028 4.640 0.000 0.000 0.273 123 D C 0.843 177.195 176.300 0.087 0.000 1.145 123 D CA -0.053 54.061 54.000 0.190 0.000 1.091 123 D CB -0.038 40.906 40.800 0.240 0.000 1.364 123 D HN 0.659 nan 8.370 nan 0.000 0.613 124 G N -1.131 107.711 108.800 0.070 0.000 2.471 124 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 124 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 124 G C 1.193 176.099 174.900 0.011 0.000 1.125 124 G CA 0.935 46.059 45.100 0.040 0.000 0.775 124 G HN 0.610 nan 8.290 nan 0.000 0.548 125 R N -0.540 119.955 120.500 -0.008 0.000 2.476 125 R HA 0.333 4.673 4.340 0.000 0.000 0.276 125 R C 0.321 176.557 176.300 -0.107 0.000 0.941 125 R CA -0.207 55.869 56.100 -0.040 0.000 1.088 125 R CB 0.036 30.321 30.300 -0.024 0.000 1.216 125 R HN 0.478 nan 8.270 nan 0.000 0.533 126 Q N 0.129 119.823 119.800 -0.176 0.000 2.756 126 Q HA 0.427 4.767 4.340 0.000 0.000 0.295 126 Q C -1.806 173.947 176.000 -0.412 0.000 0.903 126 Q CA -1.274 54.327 55.803 -0.337 0.000 0.768 126 Q CB 1.329 29.750 28.738 -0.528 0.000 1.472 126 Q HN 0.001 nan 8.270 nan 0.000 0.416 127 K N 0.285 120.422 120.400 -0.439 0.000 2.375 127 K HA 0.590 4.910 4.320 0.000 0.000 0.249 127 K C -1.353 175.013 176.600 -0.390 0.000 0.942 127 K CA -0.692 55.428 56.287 -0.278 0.000 0.806 127 K CB 2.118 34.581 32.500 -0.061 0.000 1.227 127 K HN 0.433 nan 8.250 nan 0.000 0.430 128 W N 0.938 122.190 121.300 -0.081 0.000 2.761 128 W HA 0.360 5.020 4.660 0.000 0.000 0.340 128 W C -0.268 176.018 176.519 -0.389 0.000 1.072 128 W CA -0.383 56.877 57.345 -0.142 0.000 1.215 128 W CB 1.944 31.314 29.460 -0.150 0.000 1.420 128 W HN 0.666 nan 8.180 nan 0.000 0.519 129 H N -0.199 118.894 119.070 0.038 0.000 2.996 129 H HA 0.256 4.812 4.556 0.000 0.000 0.368 129 H C -0.843 174.318 175.328 -0.278 0.000 1.185 129 H CA -0.720 55.250 56.048 -0.130 0.000 1.160 129 H CB 2.326 32.009 29.762 -0.131 0.000 1.820 129 H HN 0.164 nan 8.280 nan 0.000 0.547 130 E N 1.386 121.318 120.200 -0.448 0.000 2.183 130 E HA 0.508 4.858 4.350 0.000 0.000 0.271 130 E C -0.886 175.380 176.600 -0.557 0.000 0.919 130 E CA -0.971 55.114 56.400 -0.525 0.000 0.781 130 E CB 2.860 32.177 29.700 -0.639 0.000 1.140 130 E HN 0.110 nan 8.360 nan 0.000 0.402 131 V N 4.098 123.831 119.914 -0.303 0.000 2.448 131 V HA 0.332 4.452 4.120 0.000 0.000 0.295 131 V C -0.080 175.919 176.094 -0.158 0.000 1.025 131 V CA -0.695 61.477 62.300 -0.213 0.000 0.859 131 V CB 1.305 33.051 31.823 -0.128 0.000 0.988 131 V HN 0.592 nan 8.190 nan 0.000 0.431 132 I N 6.197 126.707 120.570 -0.100 0.000 2.337 132 I HA 0.358 4.528 4.170 0.000 0.000 0.291 132 I C -0.643 175.430 176.117 -0.072 0.000 1.046 132 I CA -0.041 61.237 61.300 -0.036 0.000 1.324 132 I CB 0.812 38.851 38.000 0.065 0.000 1.409 132 I HN 0.377 nan 8.210 nan 0.000 0.494 133 L N 7.410 128.555 121.223 -0.130 0.000 2.333 133 L HA 0.608 4.948 4.340 0.000 0.000 0.269 133 L C -0.391 176.386 176.870 -0.154 0.000 1.010 133 L CA -0.563 54.182 54.840 -0.158 0.000 0.818 133 L CB 1.729 43.638 42.059 -0.250 0.000 1.306 133 L HN 0.325 nan 8.230 nan 0.000 0.430 134 I N 0.434 120.917 120.570 -0.145 0.000 2.689 134 I HA 0.295 4.465 4.170 0.000 0.000 0.299 134 I C -0.770 175.274 176.117 -0.122 0.000 1.059 134 I CA -0.460 60.750 61.300 -0.150 0.000 1.055 134 I CB 1.928 39.810 38.000 -0.196 0.000 1.243 134 I HN 0.557 nan 8.210 nan 0.000 0.425 135 D N 7.415 127.756 120.400 -0.099 0.000 2.456 135 D HA 0.260 4.900 4.640 0.000 0.000 0.219 135 D C -1.579 174.697 176.300 -0.039 0.000 1.126 135 D CA -2.043 51.931 54.000 -0.042 0.000 0.890 135 D CB 1.470 42.274 40.800 0.008 0.000 1.025 135 D HN 0.207 nan 8.370 nan 0.000 0.511 136 P HA -0.080 nan 4.420 nan 0.000 0.231 136 P C 0.350 177.632 177.300 -0.029 0.000 1.158 136 P CA 0.575 63.636 63.100 -0.066 0.000 0.763 136 P CB 0.545 32.206 31.700 -0.066 0.000 0.805 137 N N -1.719 116.979 118.700 -0.002 0.000 2.220 137 N HA -0.017 4.723 4.740 0.000 0.000 0.195 137 N C 0.435 175.946 175.510 0.002 0.000 1.123 137 N CA 0.021 53.069 53.050 -0.003 0.000 0.874 137 N CB -0.115 38.368 38.487 -0.006 0.000 0.995 137 N HN 0.279 nan 8.380 nan 0.000 0.498 138 H N 3.705 122.747 119.070 -0.046 0.000 2.668 138 H HA 0.138 4.694 4.556 0.000 0.000 0.303 138 H C -1.484 173.816 175.328 -0.046 0.000 1.074 138 H CA -1.516 54.506 56.048 -0.043 0.000 1.406 138 H CB 1.735 31.468 29.762 -0.048 0.000 1.442 138 H HN -0.027 nan 8.280 nan 0.000 0.482 139 P HA -0.163 nan 4.420 nan 0.000 0.219 139 P C 1.099 178.492 177.300 0.155 0.000 1.146 139 P CA 1.391 64.527 63.100 0.061 0.000 0.808 139 P CB 0.139 31.820 31.700 -0.032 0.000 0.779 140 A N -0.182 122.874 122.820 0.393 0.000 1.978 140 A HA -0.138 4.182 4.320 0.000 0.000 0.220 140 A C 2.319 179.913 177.584 0.016 0.000 1.170 140 A CA 1.327 53.441 52.037 0.128 0.000 0.636 140 A CB -1.336 17.618 19.000 -0.076 0.000 0.810 140 A HN 0.192 nan 8.150 nan 0.000 0.448 141 I N -1.321 119.265 120.570 0.026 0.000 2.585 141 I HA -0.168 4.002 4.170 0.000 0.000 0.254 141 I C 2.502 178.596 176.117 -0.039 0.000 1.129 141 I CA 0.658 61.930 61.300 -0.047 0.000 1.455 141 I CB -0.290 37.665 38.000 -0.076 0.000 1.111 141 I HN 0.364 nan 8.210 nan 0.000 0.433 142 Q N 0.840 120.636 119.800 -0.006 0.000 2.297 142 Q HA -0.135 4.205 4.340 0.000 0.000 0.208 142 Q C 0.757 176.751 176.000 -0.009 0.000 0.981 142 Q CA 0.982 56.776 55.803 -0.015 0.000 0.876 142 Q CB -0.077 28.657 28.738 -0.005 0.000 0.921 142 Q HN 0.490 nan 8.270 nan 0.000 0.446 143 N N 0.737 119.436 118.700 -0.002 0.000 2.238 143 N HA 0.016 4.756 4.740 0.000 0.000 0.222 143 N C -0.807 174.700 175.510 -0.005 0.000 1.133 143 N CA 0.183 53.233 53.050 0.000 0.000 0.854 143 N CB 0.534 39.025 38.487 0.006 0.000 1.041 143 N HN 0.153 nan 8.380 nan 0.000 0.510 144 D N 1.040 121.430 120.400 -0.017 0.000 2.274 144 D HA 0.089 4.729 4.640 0.000 0.000 0.239 144 D C 0.214 176.517 176.300 0.005 0.000 1.104 144 D CA -0.271 53.717 54.000 -0.019 0.000 0.840 144 D CB 1.337 42.108 40.800 -0.048 0.000 1.100 144 D HN -0.046 nan 8.370 nan 0.000 0.477 145 D N 2.244 122.655 120.400 0.019 0.000 2.309 145 D HA -0.119 4.521 4.640 0.000 0.000 0.212 145 D C 0.355 176.702 176.300 0.078 0.000 0.968 145 D CA 0.893 54.919 54.000 0.043 0.000 0.882 145 D CB 0.490 41.310 40.800 0.032 0.000 0.918 145 D HN 0.533 nan 8.370 nan 0.000 0.503 146 D N -0.576 119.866 120.400 0.070 0.000 2.398 146 D HA 0.138 4.778 4.640 0.000 0.000 0.210 146 D C 1.638 178.040 176.300 0.171 0.000 1.094 146 D CA 0.071 54.143 54.000 0.121 0.000 0.839 146 D CB 1.143 41.984 40.800 0.068 0.000 0.963 146 D HN 0.253 nan 8.370 nan 0.000 0.506 147 L N -0.057 121.189 121.223 0.038 0.000 3.467 147 L HA 0.012 4.352 4.340 0.000 0.000 0.315 147 L C 1.888 178.526 176.870 -0.387 0.000 1.184 147 L CA 0.152 54.862 54.840 -0.215 0.000 1.124 147 L CB 0.360 42.295 42.059 -0.206 0.000 1.585 147 L HN -0.163 nan 8.230 nan 0.000 0.617 148 S N 0.748 116.366 115.700 -0.135 0.000 2.469 148 S HA -0.180 4.290 4.470 0.000 0.000 0.238 148 S C 1.751 176.299 174.600 -0.086 0.000 0.998 148 S CA 0.798 58.933 58.200 -0.109 0.000 0.957 148 S CB -0.639 62.553 63.200 -0.014 0.000 0.764 148 S HN 0.676 nan 8.310 nan 0.000 0.514 149 W N 1.140 122.437 121.300 -0.005 0.000 2.374 149 W HA 0.075 4.735 4.660 0.000 0.000 0.288 149 W C 1.588 178.106 176.519 -0.002 0.000 1.218 149 W CA 0.189 57.532 57.345 -0.003 0.000 1.245 149 W CB -0.824 28.633 29.460 -0.005 0.000 1.126 149 W HN 0.340 nan 8.180 nan 0.000 0.545 150 I N 1.253 121.302 120.570 -0.869 0.000 3.550 150 I HA -0.115 4.055 4.170 0.000 0.000 0.295 150 I C 0.980 176.902 176.117 -0.326 0.000 1.291 150 I CA 0.468 61.257 61.300 -0.851 0.000 1.298 150 I CB -0.156 37.020 38.000 -1.373 0.000 1.026 150 I HN -0.032 nan 8.210 nan 0.000 0.491 151 C N 0.963 120.152 119.300 -0.185 0.000 2.799 151 C HA 0.401 4.861 4.460 0.000 0.000 0.267 151 C C 1.518 176.494 174.990 -0.022 0.000 1.257 151 C CA -0.432 58.530 59.018 -0.093 0.000 1.702 151 C CB -1.276 26.419 27.740 -0.075 0.000 1.934 151 C HN 0.531 nan 8.230 nan 0.000 0.594 152 A N 1.330 124.162 122.820 0.021 0.000 2.445 152 A HA 0.245 4.565 4.320 0.000 0.000 0.242 152 A C 0.907 178.517 177.584 0.044 0.000 1.075 152 A CA 0.162 52.228 52.037 0.048 0.000 0.777 152 A CB 0.243 19.296 19.000 0.088 0.000 1.013 152 A HN 0.409 nan 8.150 nan 0.000 0.493 153 D N 0.878 121.300 120.400 0.038 0.000 2.133 153 D HA -0.183 4.457 4.640 0.000 0.000 0.195 153 D C 1.261 177.589 176.300 0.047 0.000 0.997 153 D CA 2.155 56.176 54.000 0.035 0.000 0.840 153 D CB -0.251 40.566 40.800 0.029 0.000 0.947 153 D HN 0.816 nan 8.370 nan 0.000 0.452 154 D N -0.230 120.203 120.400 0.056 0.000 2.392 154 D HA -0.119 4.521 4.640 0.000 0.000 0.228 154 D C 1.263 177.612 176.300 0.082 0.000 1.003 154 D CA 0.505 54.542 54.000 0.062 0.000 0.917 154 D CB -0.219 40.616 40.800 0.058 0.000 0.890 154 D HN 0.084 nan 8.370 nan 0.000 0.532 155 Q N -0.063 119.792 119.800 0.091 0.000 2.319 155 Q HA 0.295 4.635 4.340 0.000 0.000 0.202 155 Q C 0.283 176.330 176.000 0.078 0.000 0.896 155 Q CA 0.076 55.946 55.803 0.113 0.000 0.942 155 Q CB 0.568 29.388 28.738 0.138 0.000 1.083 155 Q HN 0.426 nan 8.270 nan 0.000 0.510 156 A N 1.875 124.735 122.820 0.068 0.000 2.524 156 A HA 0.053 4.373 4.320 0.000 0.000 0.250 156 A C 0.201 177.850 177.584 0.108 0.000 1.078 156 A CA 0.068 52.147 52.037 0.071 0.000 0.761 156 A CB 0.038 19.073 19.000 0.059 0.000 1.012 156 A HN 0.391 nan 8.150 nan 0.000 0.500 157 D N 0.765 121.251 120.400 0.143 0.000 2.837 157 D HA -0.218 4.422 4.640 0.000 0.000 0.230 157 D C 1.432 177.839 176.300 0.178 0.000 1.152 157 D CA 1.272 55.431 54.000 0.265 0.000 0.736 157 D CB -0.610 40.403 40.800 0.356 0.000 1.084 157 D HN 0.951 nan 8.370 nan 0.000 0.429 158 R N -0.283 120.266 120.500 0.082 0.000 2.117 158 R HA -0.142 4.198 4.340 0.000 0.000 0.243 158 R C 2.047 178.338 176.300 -0.014 0.000 1.143 158 R CA 1.526 57.659 56.100 0.055 0.000 0.968 158 R CB -0.764 29.580 30.300 0.074 0.000 0.863 158 R HN 0.278 nan 8.270 nan 0.000 0.444 159 V N 1.234 121.061 119.914 -0.145 0.000 2.343 159 V HA -0.201 3.919 4.120 0.000 0.000 0.247 159 V C 1.746 177.668 176.094 -0.286 0.000 1.051 159 V CA 1.643 63.772 62.300 -0.285 0.000 1.036 159 V CB -0.460 31.065 31.823 -0.498 0.000 0.654 159 V HN 0.349 nan 8.190 nan 0.000 0.451 160 F N 0.088 120.045 119.950 0.012 0.000 2.699 160 F HA 0.080 4.607 4.527 0.000 0.000 0.298 160 F C 2.267 178.072 175.800 0.007 0.000 1.154 160 F CA 0.716 58.720 58.000 0.006 0.000 1.457 160 F CB -0.106 38.898 39.000 0.007 0.000 1.106 160 F HN 0.077 nan 8.300 nan 0.000 0.585 161 R N -0.333 120.244 120.500 0.128 0.000 2.472 161 R HA 0.268 4.608 4.340 0.000 0.000 0.279 161 R C 1.190 177.516 176.300 0.044 0.000 0.953 161 R CA 0.472 56.625 56.100 0.088 0.000 1.088 161 R CB 0.653 31.005 30.300 0.086 0.000 1.197 161 R HN 0.220 nan 8.270 nan 0.000 0.536 162 G N 1.419 110.230 108.800 0.018 0.000 2.137 162 G HA2 -0.240 3.720 3.960 0.000 0.000 0.237 162 G HA3 -0.240 3.720 3.960 0.000 0.000 0.237 162 G C 0.557 175.456 174.900 -0.002 0.000 1.002 162 G CA -0.107 44.993 45.100 -0.001 0.000 0.702 162 G HN 0.266 nan 8.290 nan 0.000 0.515 163 L N 0.364 121.589 121.223 0.004 0.000 2.599 163 L HA 0.107 4.447 4.340 0.000 0.000 0.230 163 L C 1.739 178.617 176.870 0.012 0.000 1.141 163 L CA 0.654 55.502 54.840 0.014 0.000 0.877 163 L CB -0.567 41.517 42.059 0.042 0.000 1.009 163 L HN 0.262 nan 8.230 nan 0.000 0.447 164 T N -0.213 114.337 114.554 -0.006 0.000 2.726 164 T HA 0.153 4.503 4.350 0.000 0.000 0.294 164 T C 1.408 176.104 174.700 -0.007 0.000 1.013 164 T CA 0.371 62.468 62.100 -0.005 0.000 0.996 164 T CB 1.607 70.451 68.868 -0.040 0.000 1.016 164 T HN 0.329 nan 8.240 nan 0.000 0.529 165 G N -0.017 108.783 108.800 0.000 0.000 2.403 165 G HA2 0.012 3.972 3.960 0.000 0.000 0.216 165 G HA3 0.012 3.972 3.960 0.000 0.000 0.216 165 G C 1.688 176.582 174.900 -0.009 0.000 1.154 165 G CA 0.681 45.779 45.100 -0.003 0.000 0.784 165 G HN 0.753 nan 8.290 nan 0.000 0.538 166 A N 0.846 123.655 122.820 -0.018 0.000 1.969 166 A HA 0.232 4.552 4.320 0.000 0.000 0.218 166 A C 2.609 180.175 177.584 -0.031 0.000 1.169 166 A CA 1.890 53.910 52.037 -0.029 0.000 0.635 166 A CB -0.834 18.131 19.000 -0.059 0.000 0.810 166 A HN 0.440 nan 8.150 nan 0.000 0.445 167 G N -0.335 108.445 108.800 -0.033 0.000 2.453 167 G HA2 -0.220 3.740 3.960 0.000 0.000 0.215 167 G HA3 -0.220 3.740 3.960 0.000 0.000 0.215 167 G C 1.755 176.645 174.900 -0.017 0.000 1.201 167 G CA 0.912 45.995 45.100 -0.028 0.000 0.784 167 G HN 0.523 nan 8.290 nan 0.000 0.545 168 R N 0.017 120.509 120.500 -0.014 0.000 2.091 168 R HA -0.017 4.323 4.340 0.000 0.000 0.238 168 R C 2.888 179.182 176.300 -0.010 0.000 1.136 168 R CA 1.418 57.511 56.100 -0.012 0.000 0.959 168 R CB -0.249 30.042 30.300 -0.016 0.000 0.856 168 R HN 0.286 nan 8.270 nan 0.000 0.437 169 R N 0.050 120.544 120.500 -0.008 0.000 2.082 169 R HA -0.146 4.194 4.340 0.000 0.000 0.234 169 R C 2.111 178.409 176.300 -0.004 0.000 1.136 169 R CA 1.772 57.870 56.100 -0.004 0.000 0.935 169 R CB -0.602 29.698 30.300 0.000 0.000 0.842 169 R HN 0.190 nan 8.270 nan 0.000 0.430 170 N N 1.009 119.705 118.700 -0.007 0.000 2.334 170 N HA -0.169 4.571 4.740 0.000 0.000 0.187 170 N C 0.990 176.498 175.510 -0.004 0.000 1.016 170 N CA 1.245 54.291 53.050 -0.006 0.000 0.879 170 N CB 0.063 38.543 38.487 -0.013 0.000 0.965 170 N HN 0.126 nan 8.380 nan 0.000 0.438 171 R N -0.806 119.691 120.500 -0.004 0.000 2.335 171 R HA 0.177 4.517 4.340 0.000 0.000 0.223 171 R C 0.712 177.011 176.300 -0.002 0.000 0.940 171 R CA 0.504 56.603 56.100 -0.002 0.000 1.086 171 R CB -0.135 30.164 30.300 -0.002 0.000 1.073 171 R HN 0.251 nan 8.270 nan 0.000 0.504 172 G N 1.473 110.272 108.800 -0.002 0.000 2.249 172 G HA2 -0.259 3.701 3.960 0.000 0.000 0.273 172 G HA3 -0.259 3.701 3.960 0.000 0.000 0.273 172 G C 0.420 175.319 174.900 -0.003 0.000 1.036 172 G CA -0.023 45.076 45.100 -0.001 0.000 0.824 172 G HN 0.358 nan 8.290 nan 0.000 0.504 173 L N 0.029 121.250 121.223 -0.005 0.000 2.607 173 L HA 0.121 4.461 4.340 0.000 0.000 0.228 173 L C 2.523 179.388 176.870 -0.008 0.000 1.123 173 L CA 0.646 55.482 54.840 -0.007 0.000 0.890 173 L CB 0.023 42.076 42.059 -0.010 0.000 1.103 173 L HN 0.299 nan 8.230 nan 0.000 0.468 174 S N 0.378 116.075 115.700 -0.006 0.000 2.351 174 S HA -0.087 4.383 4.470 0.000 0.000 0.220 174 S C 1.331 175.928 174.600 -0.006 0.000 1.035 174 S CA 1.039 59.236 58.200 -0.006 0.000 1.031 174 S CB -0.509 62.690 63.200 -0.002 0.000 0.928 174 S HN 0.511 nan 8.310 nan 0.000 0.433 175 G N 0.710 109.507 108.800 -0.004 0.000 2.441 175 G HA2 0.256 4.216 3.960 0.000 0.000 0.243 175 G HA3 0.256 4.216 3.960 0.000 0.000 0.243 175 G C 0.251 175.148 174.900 -0.006 0.000 1.281 175 G CA -0.418 44.679 45.100 -0.004 0.000 0.854 175 G HN 0.345 nan 8.290 nan 0.000 0.560 176 K N 1.603 121.999 120.400 -0.007 0.000 2.354 176 K HA 0.153 4.473 4.320 0.000 0.000 0.194 176 K C 1.566 178.163 176.600 -0.006 0.000 1.038 176 K CA 0.420 56.703 56.287 -0.008 0.000 1.052 176 K CB 0.939 33.433 32.500 -0.009 0.000 0.861 176 K HN 0.534 nan 8.250 nan 0.000 0.535 177 G N 1.200 109.997 108.800 -0.005 0.000 3.414 177 G HA2 0.088 4.048 3.960 0.000 0.000 0.189 177 G HA3 0.088 4.048 3.960 0.000 0.000 0.189 177 G C -0.949 173.949 174.900 -0.003 0.000 1.329 177 G CA -0.468 44.630 45.100 -0.004 0.000 0.851 177 G HN -0.026 nan 8.290 nan 0.000 0.671 178 K N 0.605 121.004 120.400 -0.002 0.000 2.550 178 K HA 0.272 4.592 4.320 0.000 0.000 0.280 178 K C 1.111 177.711 176.600 -0.001 0.000 0.987 178 K CA 1.350 57.636 56.287 -0.001 0.000 1.048 178 K CB -0.088 32.412 32.500 -0.001 0.000 0.879 178 K HN 1.239 nan 8.250 nan 0.000 0.491 179 G N 1.904 110.703 108.800 -0.001 0.000 2.254 179 G HA2 -0.293 3.667 3.960 0.000 0.000 0.225 179 G HA3 -0.293 3.667 3.960 0.000 0.000 0.225 179 G C 0.374 175.274 174.900 -0.001 0.000 1.003 179 G CA 0.423 45.523 45.100 -0.000 0.000 0.622 179 G HN 0.812 nan 8.290 nan 0.000 0.507 180 S N 0.226 115.925 115.700 -0.002 0.000 2.574 180 S HA 0.454 4.924 4.470 0.000 0.000 0.242 180 S C 1.183 175.781 174.600 -0.002 0.000 0.982 180 S CA 0.789 58.988 58.200 -0.002 0.000 0.977 180 S CB 0.706 63.904 63.200 -0.003 0.000 0.814 180 S HN 0.356 nan 8.310 nan 0.000 0.464 181 E N 2.523 122.722 120.200 -0.002 0.000 2.153 181 E HA -0.037 4.313 4.350 0.000 0.000 0.194 181 E C 1.373 177.972 176.600 -0.001 0.000 0.988 181 E CA 1.083 57.482 56.400 -0.002 0.000 0.811 181 E CB -0.126 29.573 29.700 -0.001 0.000 0.746 181 E HN 0.620 nan 8.360 nan 0.000 0.466 182 K N -0.318 120.081 120.400 -0.001 0.000 2.373 182 K HA 0.139 4.459 4.320 0.000 0.000 0.202 182 K C 1.213 177.812 176.600 -0.001 0.000 1.025 182 K CA 0.747 57.034 56.287 -0.001 0.000 1.115 182 K CB 0.838 33.338 32.500 -0.000 0.000 0.858 182 K HN 0.173 nan 8.250 nan 0.000 0.525 183 T N -2.087 112.466 114.554 -0.001 0.000 3.018 183 T HA 0.107 4.457 4.350 0.000 0.000 0.246 183 T C 0.890 175.588 174.700 -0.002 0.000 1.026 183 T CA -0.240 61.859 62.100 -0.001 0.000 1.081 183 T CB 0.223 69.090 68.868 -0.002 0.000 0.970 183 T HN -0.026 nan 8.240 nan 0.000 0.475 184 R N 2.373 122.871 120.500 -0.003 0.000 2.474 184 R HA 0.418 4.758 4.340 0.000 0.000 0.295 184 R C -1.861 174.437 176.300 -0.003 0.000 0.980 184 R CA -2.020 54.077 56.100 -0.004 0.000 0.934 184 R CB 1.343 31.639 30.300 -0.006 0.000 1.101 184 R HN 0.045 nan 8.270 nan 0.000 0.469 185 P HA 0.038 nan 4.420 nan 0.000 0.245 185 P C -0.880 176.419 177.300 -0.002 0.000 1.206 185 P CA 0.374 63.472 63.100 -0.004 0.000 0.781 185 P CB 0.517 32.215 31.700 -0.003 0.000 0.994 186 S N -1.922 113.778 115.700 -0.000 0.000 2.565 186 S HA 0.298 4.768 4.470 0.000 0.000 0.274 186 S C 0.479 175.081 174.600 0.002 0.000 1.144 186 S CA -0.846 57.355 58.200 0.002 0.000 0.849 186 S CB 0.504 63.707 63.200 0.004 0.000 1.103 186 S HN -0.150 nan 8.310 nan 0.000 0.455 187 L N 1.344 122.569 121.223 0.003 0.000 2.005 187 L HA 0.033 4.373 4.340 0.000 0.000 0.207 187 L C 2.994 179.866 176.870 0.004 0.000 1.072 187 L CA 1.653 56.495 54.840 0.003 0.000 0.744 187 L CB -0.477 41.584 42.059 0.004 0.000 0.895 187 L HN 0.894 nan 8.230 nan 0.000 0.433 188 R N 0.352 120.856 120.500 0.005 0.000 2.103 188 R HA -0.211 4.129 4.340 0.000 0.000 0.242 188 R C 2.533 178.836 176.300 0.004 0.000 1.142 188 R CA 1.990 58.093 56.100 0.005 0.000 0.960 188 R CB -0.249 30.056 30.300 0.008 0.000 0.858 188 R HN 0.467 nan 8.270 nan 0.000 0.439 189 S N -0.067 115.636 115.700 0.004 0.000 2.447 189 S HA -0.036 4.434 4.470 0.000 0.000 0.233 189 S C 1.106 175.707 174.600 0.002 0.000 1.006 189 S CA 0.852 59.053 58.200 0.003 0.000 0.957 189 S CB -0.085 63.116 63.200 0.002 0.000 0.773 189 S HN 0.348 nan 8.310 nan 0.000 0.507 190 N N 1.389 120.090 118.700 0.002 0.000 2.346 190 N HA 0.228 4.968 4.740 0.000 0.000 0.225 190 N C 1.140 176.651 175.510 0.001 0.000 1.144 190 N CA 0.652 53.702 53.050 0.001 0.000 0.837 190 N CB 0.232 38.719 38.487 0.000 0.000 1.069 190 N HN 0.678 nan 8.380 nan 0.000 0.487 191 G N 0.470 109.270 108.800 0.001 0.000 2.189 191 G HA2 -0.309 3.651 3.960 0.000 0.000 0.267 191 G HA3 -0.309 3.651 3.960 0.000 0.000 0.267 191 G C 0.736 175.637 174.900 0.001 0.000 0.975 191 G CA 0.559 45.660 45.100 0.001 0.000 0.644 191 G HN 0.759 nan 8.290 nan 0.000 0.537 192 G N -0.775 108.026 108.800 0.002 0.000 2.248 192 G HA2 -0.189 3.771 3.960 0.000 0.000 0.263 192 G HA3 -0.189 3.771 3.960 0.000 0.000 0.263 192 G C 0.455 175.355 174.900 0.001 0.000 1.082 192 G CA 1.129 46.230 45.100 0.002 0.000 0.863 192 G HN 1.057 nan 8.290 nan 0.000 0.495 193 K N -0.661 119.740 120.400 0.001 0.000 2.414 193 K HA 0.551 4.871 4.320 0.000 0.000 0.204 193 K C 1.314 177.914 176.600 0.000 0.000 1.026 193 K CA 0.388 56.675 56.287 0.000 0.000 1.108 193 K CB 1.012 33.512 32.500 -0.000 0.000 0.855 193 K HN 0.579 nan 8.250 nan 0.000 0.517 194 A N 0.000 122.821 122.820 0.001 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.038 52.037 0.001 0.000 0.836 194 A CB 0.000 19.000 19.000 0.001 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486