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 3cma_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWKNPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKG 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 0.000 177.629 177.584 0.075 0.000 1.274 1 A CA 0.000 52.070 52.037 0.056 0.000 0.836 1 A CB 0.000 19.034 19.000 0.056 0.000 0.831 2 R N 0.946 121.505 120.500 0.098 0.000 2.623 2 R HA 0.359 4.699 4.340 0.000 0.000 0.271 2 R C 0.787 177.195 176.300 0.179 0.000 1.043 2 R CA 0.707 56.879 56.100 0.120 0.000 1.083 2 R CB 0.461 30.831 30.300 0.116 0.000 0.974 2 R HN 0.908 nan 8.270 nan 0.000 0.436 3 S N 1.407 117.213 115.700 0.176 0.000 2.592 3 S HA 0.197 4.667 4.470 0.000 0.000 0.271 3 S C 1.279 176.004 174.600 0.209 0.000 1.326 3 S CA -0.332 57.985 58.200 0.195 0.000 1.024 3 S CB 1.766 65.148 63.200 0.302 0.000 0.921 3 S HN 0.687 nan 8.310 nan 0.000 0.527 4 A N 1.540 124.354 122.820 -0.010 0.000 1.940 4 A HA -0.020 4.300 4.320 0.000 0.000 0.219 4 A C 1.733 179.313 177.584 -0.006 0.000 1.176 4 A CA 1.422 53.393 52.037 -0.111 0.000 0.631 4 A CB -1.333 17.454 19.000 -0.355 0.000 0.814 4 A HN 0.945 nan 8.150 nan 0.000 0.446 5 Y N 1.136 121.519 120.300 0.138 0.000 2.145 5 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 5 Y C 3.068 179.045 175.900 0.128 0.000 1.145 5 Y CA 1.524 59.689 58.100 0.108 0.000 1.148 5 Y CB -0.742 37.751 38.460 0.055 0.000 0.981 5 Y HN 0.469 nan 8.280 nan 0.000 0.507 6 S N -0.259 115.608 115.700 0.279 0.000 2.428 6 S HA -0.326 4.144 4.470 0.000 0.000 0.240 6 S C 1.598 176.216 174.600 0.031 0.000 1.036 6 S CA 1.771 60.034 58.200 0.105 0.000 1.009 6 S CB -1.110 62.093 63.200 0.005 0.000 0.803 6 S HN 0.536 nan 8.310 nan 0.000 0.486 7 Y N 1.308 121.649 120.300 0.069 0.000 2.337 7 Y HA 0.267 4.817 4.550 0.000 0.000 0.293 7 Y C 2.266 178.219 175.900 0.089 0.000 1.123 7 Y CA 0.481 58.615 58.100 0.056 0.000 1.201 7 Y CB -0.369 38.106 38.460 0.024 0.000 1.011 7 Y HN 0.278 nan 8.280 nan 0.000 0.545 8 I N -0.411 120.319 120.570 0.266 0.000 2.233 8 I HA -0.269 3.901 4.170 0.000 0.000 0.243 8 I C 2.610 178.899 176.117 0.285 0.000 1.093 8 I CA 1.278 62.738 61.300 0.267 0.000 1.380 8 I CB -0.398 37.737 38.000 0.226 0.000 1.067 8 I HN 0.048 nan 8.210 nan 0.000 0.413 9 R N 1.108 121.723 120.500 0.192 0.000 2.096 9 R HA -0.262 4.078 4.340 0.000 0.000 0.240 9 R C 2.173 178.562 176.300 0.148 0.000 1.139 9 R CA 2.223 58.412 56.100 0.148 0.000 0.952 9 R CB -0.377 29.971 30.300 0.080 0.000 0.854 9 R HN 0.325 nan 8.270 nan 0.000 0.436 10 D N -0.401 120.050 120.400 0.085 0.000 2.218 10 D HA -0.114 4.526 4.640 0.000 0.000 0.204 10 D C 1.547 177.886 176.300 0.064 0.000 0.976 10 D CA 1.204 55.226 54.000 0.038 0.000 0.853 10 D CB 0.126 40.894 40.800 -0.052 0.000 0.939 10 D HN 0.439 nan 8.370 nan 0.000 0.481 11 A N -0.146 122.738 122.820 0.106 0.000 1.898 11 A HA -0.149 4.171 4.320 0.000 0.000 0.216 11 A C 1.867 179.442 177.584 -0.014 0.000 1.181 11 A CA 0.812 52.874 52.037 0.042 0.000 0.620 11 A CB -1.183 17.855 19.000 0.063 0.000 0.819 11 A HN 0.316 nan 8.150 nan 0.000 0.442 12 W N 0.412 121.732 121.300 0.033 0.000 2.937 12 W HA 0.132 4.792 4.660 -0.000 0.000 0.245 12 W C 1.872 178.412 176.519 0.034 0.000 1.306 12 W CA 0.740 58.108 57.345 0.039 0.000 1.470 12 W CB 0.123 29.609 29.460 0.044 0.000 1.132 12 W HN 0.282 nan 8.180 nan 0.000 0.675 13 K N 0.065 120.570 120.400 0.175 0.000 2.209 13 K HA -0.085 4.235 4.320 0.000 0.000 0.204 13 K C 0.277 176.922 176.600 0.074 0.000 1.048 13 K CA 0.810 57.167 56.287 0.115 0.000 0.940 13 K CB -0.123 32.418 32.500 0.069 0.000 0.729 13 K HN 0.022 nan 8.250 nan 0.000 0.451 14 N N 0.612 119.329 118.700 0.028 0.000 2.791 14 N HA 0.096 4.836 4.740 0.000 0.000 0.265 14 N C -2.390 173.069 175.510 -0.084 0.000 1.580 14 N CA -0.896 52.148 53.050 -0.012 0.000 0.809 14 N CB 1.456 39.932 38.487 -0.019 0.000 1.178 14 N HN -0.015 nan 8.380 nan 0.000 0.499 15 P HA -0.048 nan 4.420 nan 0.000 0.236 15 P C 0.983 178.171 177.300 -0.187 0.000 1.172 15 P CA 0.785 63.725 63.100 -0.267 0.000 0.759 15 P CB 0.193 31.775 31.700 -0.196 0.000 0.843 16 G N -1.388 107.353 108.800 -0.098 0.000 3.159 16 G HA2 0.070 4.030 3.960 0.000 0.000 0.232 16 G HA3 0.070 4.030 3.960 0.000 0.000 0.232 16 G C 0.013 174.870 174.900 -0.071 0.000 1.116 16 G CA -0.070 44.990 45.100 -0.068 0.000 0.767 16 G HN 0.162 nan 8.290 nan 0.000 0.547 17 D N -0.377 119.972 120.400 -0.086 0.000 2.423 17 D HA 0.520 5.160 4.640 0.000 0.000 0.235 17 D C 0.928 177.175 176.300 -0.089 0.000 1.011 17 D CA 0.602 54.558 54.000 -0.074 0.000 0.963 17 D CB 2.058 42.826 40.800 -0.054 0.000 1.349 17 D HN 0.266 nan 8.370 nan 0.000 0.508 18 G N 0.793 109.549 108.800 -0.074 0.000 2.575 18 G HA2 -0.340 3.620 3.960 0.000 0.000 0.267 18 G HA3 -0.340 3.620 3.960 0.000 0.000 0.267 18 G C 0.839 175.689 174.900 -0.084 0.000 1.264 18 G CA 0.484 45.541 45.100 -0.070 0.000 0.935 18 G HN 0.553 nan 8.290 nan 0.000 0.568 19 Q N -0.979 118.777 119.800 -0.074 0.000 2.096 19 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 19 Q C 2.819 178.757 176.000 -0.103 0.000 0.982 19 Q CA 1.666 57.425 55.803 -0.073 0.000 0.850 19 Q CB -0.172 28.537 28.738 -0.049 0.000 0.901 19 Q HN 0.487 nan 8.270 nan 0.000 0.422 20 L N 0.913 122.043 121.223 -0.154 0.000 2.081 20 L HA -0.199 4.141 4.340 0.000 0.000 0.212 20 L C 2.172 178.908 176.870 -0.223 0.000 1.080 20 L CA 1.968 56.654 54.840 -0.257 0.000 0.754 20 L CB -0.873 40.917 42.059 -0.449 0.000 0.893 20 L HN 0.165 nan 8.230 nan 0.000 0.433 21 A N -0.999 121.723 122.820 -0.164 0.000 1.883 21 A HA -0.292 4.028 4.320 0.000 0.000 0.217 21 A C 2.370 179.918 177.584 -0.060 0.000 1.186 21 A CA 2.020 53.989 52.037 -0.113 0.000 0.624 21 A CB -0.695 18.245 19.000 -0.100 0.000 0.822 21 A HN 0.597 nan 8.150 nan 0.000 0.444 22 E N -0.514 119.646 120.200 -0.066 0.000 2.107 22 E HA -0.087 4.263 4.350 0.000 0.000 0.191 22 E C 2.026 178.649 176.600 0.037 0.000 0.982 22 E CA 0.575 56.967 56.400 -0.013 0.000 0.809 22 E CB -0.168 29.498 29.700 -0.057 0.000 0.756 22 E HN 0.589 nan 8.360 nan 0.000 0.459 23 L N 0.853 122.052 121.223 -0.040 0.000 2.013 23 L HA -0.264 4.076 4.340 0.000 0.000 0.212 23 L C 2.722 179.517 176.870 -0.127 0.000 1.073 23 L CA 1.325 56.126 54.840 -0.065 0.000 0.753 23 L CB -0.252 41.761 42.059 -0.077 0.000 0.890 23 L HN 0.280 nan 8.230 nan 0.000 0.432 24 Q N -1.298 118.415 119.800 -0.146 0.000 2.046 24 Q HA -0.268 4.072 4.340 0.000 0.000 0.200 24 Q C 1.808 177.706 176.000 -0.171 0.000 0.975 24 Q CA 1.937 57.608 55.803 -0.220 0.000 0.836 24 Q CB -0.667 27.972 28.738 -0.165 0.000 0.896 24 Q HN 0.616 nan 8.270 nan 0.000 0.428 25 W N 2.128 123.306 121.300 -0.202 0.000 2.325 25 W HA -0.256 4.404 4.660 -0.000 0.000 0.299 25 W C 2.021 178.431 176.519 -0.182 0.000 1.215 25 W CA 2.015 59.267 57.345 -0.155 0.000 1.244 25 W CB -0.019 29.376 29.460 -0.109 0.000 1.140 25 W HN 0.237 nan 8.180 nan 0.000 0.523 26 Q N -0.338 119.457 119.800 -0.009 0.000 1.946 26 Q HA -0.171 4.169 4.340 0.000 0.000 0.199 26 Q C 2.340 178.101 176.000 -0.398 0.000 0.979 26 Q CA 1.778 57.468 55.803 -0.188 0.000 0.834 26 Q CB -0.518 28.208 28.738 -0.020 0.000 0.899 26 Q HN 0.223 nan 8.270 nan 0.000 0.431 27 R N 0.762 120.979 120.500 -0.471 0.000 2.143 27 R HA -0.260 4.080 4.340 0.000 0.000 0.239 27 R C 2.336 178.027 176.300 -1.014 0.000 1.126 27 R CA 2.169 57.786 56.100 -0.804 0.000 0.927 27 R CB -0.555 29.031 30.300 -1.191 0.000 0.860 27 R HN 0.397 nan 8.270 nan 0.000 0.433 28 Q N 0.541 119.713 119.800 -1.046 0.000 2.224 28 Q HA -0.312 4.028 4.340 0.000 0.000 0.213 28 Q C 2.160 177.940 176.000 -0.367 0.000 0.998 28 Q CA 1.886 57.247 55.803 -0.737 0.000 0.895 28 Q CB -0.324 28.159 28.738 -0.425 0.000 0.926 28 Q HN 0.578 nan 8.270 nan 0.000 0.417 29 Q N 0.574 120.139 119.800 -0.393 0.000 2.096 29 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 29 Q C 1.882 177.792 176.000 -0.150 0.000 0.982 29 Q CA 1.441 57.081 55.803 -0.270 0.000 0.850 29 Q CB -0.044 28.474 28.738 -0.366 0.000 0.901 29 Q HN 0.493 nan 8.270 nan 0.000 0.422 30 E N -0.522 119.572 120.200 -0.178 0.000 2.107 30 E HA -0.147 4.203 4.350 0.000 0.000 0.191 30 E C 1.716 178.376 176.600 0.100 0.000 0.982 30 E CA 0.558 56.931 56.400 -0.044 0.000 0.809 30 E CB 0.004 29.676 29.700 -0.046 0.000 0.756 30 E HN 0.406 nan 8.360 nan 0.000 0.459 31 W N 1.351 122.530 121.300 -0.201 0.000 2.338 31 W HA -0.100 4.560 4.660 -0.000 0.000 0.304 31 W C 2.040 178.572 176.519 0.022 0.000 1.212 31 W CA 0.717 57.916 57.345 -0.243 0.000 1.264 31 W CB -0.691 28.298 29.460 -0.785 0.000 1.142 31 W HN 0.034 nan 8.180 nan 0.000 0.512 32 R N -0.008 120.679 120.500 0.311 0.000 2.241 32 R HA -0.095 4.245 4.340 0.000 0.000 0.224 32 R C 1.193 177.615 176.300 0.202 0.000 1.101 32 R CA 1.045 57.351 56.100 0.344 0.000 0.995 32 R CB -0.352 30.097 30.300 0.249 0.000 0.870 32 R HN 0.121 nan 8.270 nan 0.000 0.463 33 N N 0.582 119.369 118.700 0.144 0.000 2.230 33 N HA 0.027 4.767 4.740 0.000 0.000 0.202 33 N C -0.346 175.224 175.510 0.099 0.000 1.119 33 N CA 0.338 53.445 53.050 0.095 0.000 0.851 33 N CB 0.557 39.077 38.487 0.055 0.000 0.990 33 N HN 0.356 nan 8.380 nan 0.000 0.497 34 E N -0.294 119.988 120.200 0.137 0.000 2.267 34 E HA 0.463 4.813 4.350 0.000 0.000 0.258 34 E C 0.767 177.432 176.600 0.108 0.000 1.074 34 E CA -0.888 55.578 56.400 0.109 0.000 0.915 34 E CB 1.065 30.826 29.700 0.101 0.000 1.186 34 E HN 0.019 nan 8.360 nan 0.000 0.439 35 G N -0.155 108.690 108.800 0.074 0.000 2.447 35 G HA2 0.182 4.142 3.960 0.000 0.000 0.269 35 G HA3 0.182 4.142 3.960 0.000 0.000 0.269 35 G C 0.574 175.518 174.900 0.073 0.000 1.455 35 G CA 0.365 45.501 45.100 0.060 0.000 1.061 35 G HN 0.503 nan 8.290 nan 0.000 0.545 36 A N -2.227 120.619 122.820 0.044 0.000 2.095 36 A HA 0.506 4.826 4.320 0.000 0.000 0.212 36 A C 0.377 177.984 177.584 0.040 0.000 1.162 36 A CA 0.691 52.751 52.037 0.038 0.000 0.753 36 A CB 0.311 19.319 19.000 0.013 0.000 0.840 36 A HN 0.641 nan 8.150 nan 0.000 0.468 37 V N 1.878 121.811 119.914 0.031 0.000 2.498 37 V HA 0.298 4.418 4.120 0.000 0.000 0.283 37 V C -1.648 174.479 176.094 0.054 0.000 1.015 37 V CA -0.765 61.563 62.300 0.047 0.000 0.867 37 V CB 1.522 33.368 31.823 0.038 0.000 1.025 37 V HN 0.298 nan 8.190 nan 0.000 0.441 38 E N 3.690 123.919 120.200 0.048 0.000 2.113 38 E HA 0.369 4.719 4.350 0.000 0.000 0.273 38 E C -0.065 176.576 176.600 0.069 0.000 0.924 38 E CA -0.626 55.801 56.400 0.044 0.000 0.764 38 E CB 2.187 31.884 29.700 -0.005 0.000 1.104 38 E HN 0.624 nan 8.360 nan 0.000 0.406 39 R N 3.797 124.383 120.500 0.143 0.000 2.590 39 R HA 0.303 4.643 4.340 0.000 0.000 0.274 39 R C 0.149 176.478 176.300 0.048 0.000 1.061 39 R CA -0.065 56.114 56.100 0.132 0.000 1.081 39 R CB 0.313 30.736 30.300 0.205 0.000 0.984 39 R HN 0.604 nan 8.270 nan 0.000 0.448 40 I N -0.266 120.310 120.570 0.009 0.000 2.689 40 I HA 0.328 4.498 4.170 0.000 0.000 0.299 40 I C 0.217 176.345 176.117 0.017 0.000 1.059 40 I CA -0.949 60.355 61.300 0.007 0.000 1.055 40 I CB 2.468 40.455 38.000 -0.022 0.000 1.243 40 I HN 0.677 nan 8.210 nan 0.000 0.425 41 E N 1.930 122.149 120.200 0.033 0.000 2.152 41 E HA 0.054 4.404 4.350 0.000 0.000 0.192 41 E C -0.186 176.449 176.600 0.060 0.000 0.983 41 E CA 0.764 57.192 56.400 0.047 0.000 0.818 41 E CB 0.387 30.116 29.700 0.048 0.000 0.758 41 E HN 0.419 nan 8.360 nan 0.000 0.467 42 R N 0.353 120.873 120.500 0.034 0.000 2.621 42 R HA 0.369 4.709 4.340 0.000 0.000 0.284 42 R C -2.734 173.535 176.300 -0.052 0.000 0.998 42 R CA -2.572 53.532 56.100 0.008 0.000 0.895 42 R CB 0.904 31.225 30.300 0.035 0.000 1.195 42 R HN -0.103 nan 8.270 nan 0.000 0.450 43 P HA 0.086 nan 4.420 nan 0.000 0.266 43 P C 0.424 177.706 177.300 -0.031 0.000 1.195 43 P CA 0.180 63.201 63.100 -0.131 0.000 0.768 43 P CB 0.630 32.123 31.700 -0.346 0.000 0.838 44 T N 1.767 116.355 114.554 0.058 0.000 2.995 44 T HA -0.028 4.322 4.350 0.000 0.000 0.269 44 T C 0.645 175.344 174.700 -0.001 0.000 1.091 44 T CA 1.105 63.267 62.100 0.104 0.000 1.128 44 T CB -0.184 68.815 68.868 0.217 0.000 0.891 44 T HN 0.341 nan 8.240 nan 0.000 0.492 45 R N 0.872 121.264 120.500 -0.180 0.000 2.564 45 R HA 0.394 4.734 4.340 0.000 0.000 0.282 45 R C 0.730 176.791 176.300 -0.398 0.000 1.573 45 R CA -0.215 55.639 56.100 -0.410 0.000 1.588 45 R CB 0.398 30.197 30.300 -0.836 0.000 1.154 45 R HN 0.171 nan 8.270 nan 0.000 0.606 46 L N 1.768 122.886 121.223 -0.174 0.000 1.997 46 L HA -0.323 4.017 4.340 0.000 0.000 0.216 46 L C 2.116 178.920 176.870 -0.111 0.000 1.074 46 L CA 2.193 56.970 54.840 -0.105 0.000 0.763 46 L CB -0.127 41.995 42.059 0.105 0.000 0.890 46 L HN 0.661 nan 8.230 nan 0.000 0.434 47 D N -0.258 120.126 120.400 -0.028 0.000 2.116 47 D HA -0.316 4.324 4.640 0.000 0.000 0.193 47 D C 1.975 178.147 176.300 -0.212 0.000 0.998 47 D CA 1.694 55.644 54.000 -0.083 0.000 0.836 47 D CB -0.285 40.538 40.800 0.040 0.000 0.951 47 D HN 0.139 nan 8.370 nan 0.000 0.449 48 K N 1.136 121.341 120.400 -0.326 0.000 2.057 48 K HA 0.029 4.349 4.320 0.000 0.000 0.206 48 K C 2.185 178.539 176.600 -0.410 0.000 1.050 48 K CA 1.723 57.754 56.287 -0.427 0.000 0.935 48 K CB -0.712 31.349 32.500 -0.732 0.000 0.715 48 K HN 0.184 nan 8.250 nan 0.000 0.439 49 A N 1.071 123.599 122.820 -0.487 0.000 1.835 49 A HA -0.184 4.136 4.320 0.000 0.000 0.215 49 A C 2.132 179.699 177.584 -0.028 0.000 1.199 49 A CA 1.918 53.810 52.037 -0.242 0.000 0.615 49 A CB -0.645 18.123 19.000 -0.386 0.000 0.838 49 A HN 0.368 nan 8.150 nan 0.000 0.444 50 R N -0.542 119.942 120.500 -0.027 0.000 2.117 50 R HA -0.142 4.198 4.340 0.000 0.000 0.243 50 R C 2.594 178.862 176.300 -0.054 0.000 1.143 50 R CA 1.536 57.640 56.100 0.008 0.000 0.968 50 R CB -0.543 29.676 30.300 -0.135 0.000 0.863 50 R HN 0.557 nan 8.270 nan 0.000 0.444 51 S N 0.687 116.322 115.700 -0.107 0.000 2.382 51 S HA -0.163 4.307 4.470 0.000 0.000 0.228 51 S C 1.794 176.375 174.600 -0.032 0.000 1.027 51 S CA 1.212 59.361 58.200 -0.084 0.000 0.991 51 S CB 0.053 63.192 63.200 -0.101 0.000 0.823 51 S HN 0.346 nan 8.310 nan 0.000 0.469 52 Q N -0.807 118.985 119.800 -0.013 0.000 2.451 52 Q HA 0.193 4.533 4.340 0.000 0.000 0.206 52 Q C 1.317 177.364 176.000 0.079 0.000 0.947 52 Q CA 0.546 56.371 55.803 0.038 0.000 0.937 52 Q CB 0.293 29.070 28.738 0.065 0.000 1.025 52 Q HN 0.734 nan 8.270 nan 0.000 0.511 53 G N -0.408 108.439 108.800 0.079 0.000 2.367 53 G HA2 -0.267 3.693 3.960 0.000 0.000 0.181 53 G HA3 -0.267 3.693 3.960 0.000 0.000 0.181 53 G C -0.187 174.769 174.900 0.094 0.000 1.000 53 G CA -0.324 44.833 45.100 0.095 0.000 0.693 53 G HN 0.327 nan 8.290 nan 0.000 0.480 54 Y N 1.991 122.283 120.300 -0.014 0.000 2.641 54 Y HA 0.437 4.987 4.550 -0.000 0.000 0.351 54 Y C 0.514 176.394 175.900 -0.034 0.000 1.269 54 Y CA 0.992 59.078 58.100 -0.024 0.000 1.485 54 Y CB 0.435 38.882 38.460 -0.022 0.000 1.364 54 Y HN 0.208 nan 8.280 nan 0.000 0.651 55 K N 2.161 121.956 120.400 -1.009 0.000 2.583 55 K HA 0.478 4.798 4.320 0.000 0.000 0.260 55 K C -1.583 174.442 176.600 -0.958 0.000 0.931 55 K CA -0.363 55.508 56.287 -0.694 0.000 0.849 55 K CB 1.606 33.899 32.500 -0.345 0.000 1.347 55 K HN 0.647 nan 8.250 nan 0.000 0.425 56 A N 3.368 125.886 122.820 -0.504 0.000 3.048 56 A HA 0.120 4.440 4.320 0.000 0.000 0.264 56 A C -0.085 177.371 177.584 -0.212 0.000 1.796 56 A CA 0.504 52.375 52.037 -0.277 0.000 1.445 56 A CB -0.441 18.532 19.000 -0.045 0.000 1.074 56 A HN 0.536 nan 8.150 nan 0.000 0.621 57 K N 0.347 120.582 120.400 -0.275 0.000 2.400 57 K HA 0.395 4.715 4.320 0.000 0.000 0.246 57 K C -0.519 175.945 176.600 -0.226 0.000 0.995 57 K CA -0.696 55.462 56.287 -0.215 0.000 0.840 57 K CB 1.222 33.591 32.500 -0.219 0.000 1.293 57 K HN 0.589 nan 8.250 nan 0.000 0.445 58 Q N 0.498 120.146 119.800 -0.253 0.000 2.297 58 Q HA 0.258 4.598 4.340 0.000 0.000 0.267 58 Q C 0.474 176.209 176.000 -0.441 0.000 1.006 58 Q CA 0.783 56.386 55.803 -0.335 0.000 0.896 58 Q CB 0.926 29.398 28.738 -0.444 0.000 1.186 58 Q HN 0.962 nan 8.270 nan 0.000 0.392 59 G N 1.366 109.998 108.800 -0.281 0.000 2.184 59 G HA2 -0.208 3.752 3.960 0.000 0.000 0.206 59 G HA3 -0.208 3.752 3.960 0.000 0.000 0.206 59 G C -0.138 174.670 174.900 -0.153 0.000 0.995 59 G CA -0.371 44.611 45.100 -0.196 0.000 0.651 59 G HN 0.472 nan 8.290 nan 0.000 0.511 60 V N 1.831 121.646 119.914 -0.164 0.000 2.347 60 V HA 0.711 4.831 4.120 0.000 0.000 0.280 60 V C 0.010 176.058 176.094 -0.075 0.000 1.021 60 V CA -0.603 61.613 62.300 -0.140 0.000 0.847 60 V CB 1.259 32.943 31.823 -0.232 0.000 0.990 60 V HN 0.262 nan 8.190 nan 0.000 0.444 61 I N 5.124 125.636 120.570 -0.095 0.000 2.648 61 I HA 0.620 4.790 4.170 0.000 0.000 0.304 61 I C -0.208 175.840 176.117 -0.115 0.000 1.009 61 I CA -0.490 60.732 61.300 -0.131 0.000 1.114 61 I CB 2.224 40.040 38.000 -0.306 0.000 1.293 61 I HN 0.274 nan 8.210 nan 0.000 0.449 62 V N 3.792 123.645 119.914 -0.101 0.000 2.638 62 V HA 0.909 5.029 4.120 0.000 0.000 0.306 62 V C -0.568 175.445 176.094 -0.135 0.000 1.052 62 V CA -0.639 61.601 62.300 -0.100 0.000 0.885 62 V CB 1.606 33.400 31.823 -0.048 0.000 0.999 62 V HN 0.864 nan 8.190 nan 0.000 0.424 63 A N 4.425 127.155 122.820 -0.149 0.000 2.449 63 A HA 0.843 5.163 4.320 0.000 0.000 0.302 63 A C -0.716 176.808 177.584 -0.100 0.000 1.048 63 A CA -0.789 51.205 52.037 -0.071 0.000 0.708 63 A CB 1.712 20.738 19.000 0.043 0.000 1.274 63 A HN 0.803 nan 8.150 nan 0.000 0.410 64 R N 1.806 122.238 120.500 -0.112 0.000 2.312 64 R HA 0.643 4.983 4.340 0.000 0.000 0.311 64 R C -1.468 174.800 176.300 -0.052 0.000 1.004 64 R CA -0.187 55.807 56.100 -0.176 0.000 0.902 64 R CB 0.988 31.058 30.300 -0.383 0.000 1.073 64 R HN 0.506 nan 8.270 nan 0.000 0.457 65 V N 3.193 123.108 119.914 0.003 0.000 2.680 65 V HA 0.393 4.513 4.120 0.000 0.000 0.309 65 V C -0.346 175.802 176.094 0.089 0.000 1.052 65 V CA -0.840 61.494 62.300 0.055 0.000 0.908 65 V CB 1.898 33.739 31.823 0.030 0.000 1.001 65 V HN 0.964 nan 8.190 nan 0.000 0.431 66 S N 2.946 118.662 115.700 0.026 0.000 2.537 66 S HA 0.919 5.389 4.470 0.000 0.000 0.301 66 S C -0.949 173.549 174.600 -0.170 0.000 1.092 66 S CA -0.649 57.412 58.200 -0.231 0.000 1.048 66 S CB 1.937 64.936 63.200 -0.334 0.000 1.053 66 S HN 0.559 nan 8.310 nan 0.000 0.501 67 V N 2.880 122.661 119.914 -0.222 0.000 2.888 67 V HA 0.548 4.668 4.120 0.000 0.000 0.309 67 V C -0.236 175.763 176.094 -0.158 0.000 1.114 67 V CA -1.107 61.115 62.300 -0.130 0.000 0.940 67 V CB 2.107 33.891 31.823 -0.065 0.000 1.021 67 V HN 1.126 nan 8.190 nan 0.000 0.426 68 R N 3.266 123.699 120.500 -0.112 0.000 2.640 68 R HA 0.202 4.542 4.340 0.000 0.000 0.270 68 R C -0.378 175.876 176.300 -0.077 0.000 1.024 68 R CA 0.110 56.150 56.100 -0.099 0.000 1.085 68 R CB 0.042 30.305 30.300 -0.062 0.000 0.963 68 R HN 0.695 nan 8.270 nan 0.000 0.426 69 K N 1.159 121.514 120.400 -0.075 0.000 2.120 69 K HA 0.453 4.773 4.320 0.000 0.000 0.245 69 K C 0.283 176.869 176.600 -0.023 0.000 1.024 69 K CA 0.520 56.782 56.287 -0.043 0.000 0.906 69 K CB 0.496 32.973 32.500 -0.038 0.000 1.051 69 K HN 0.932 nan 8.250 nan 0.000 0.491 70 G N 0.215 109.009 108.800 -0.009 0.000 2.610 70 G HA2 -0.221 3.739 3.960 0.000 0.000 0.304 70 G HA3 -0.221 3.739 3.960 0.000 0.000 0.304 70 G C -0.198 174.701 174.900 -0.001 0.000 1.309 70 G CA -0.320 44.779 45.100 -0.003 0.000 0.906 70 G HN 0.717 nan 8.290 nan 0.000 0.521 71 S N -0.134 115.567 115.700 0.001 0.000 2.625 71 S HA 0.776 5.246 4.470 0.000 0.000 0.262 71 S C 1.088 175.688 174.600 0.000 0.000 1.223 71 S CA 0.779 58.981 58.200 0.003 0.000 0.993 71 S CB 0.858 64.061 63.200 0.005 0.000 1.051 71 S HN 2.479 nan 8.310 nan 0.000 0.562 72 A N 0.366 123.188 122.820 0.002 0.000 2.498 72 A HA 0.435 4.755 4.320 0.000 0.000 0.239 72 A C 0.120 177.705 177.584 0.001 0.000 1.068 72 A CA -0.277 51.761 52.037 0.002 0.000 0.766 72 A CB -0.369 18.633 19.000 0.005 0.000 1.003 72 A HN 0.659 nan 8.150 nan 0.000 0.497 73 R N 1.493 121.993 120.500 -0.001 0.000 2.391 73 R HA 0.308 4.648 4.340 0.000 0.000 0.310 73 R C -0.121 176.180 176.300 0.002 0.000 1.174 73 R CA 0.279 56.379 56.100 -0.001 0.000 1.118 73 R CB 0.330 30.628 30.300 -0.005 0.000 1.134 73 R HN 0.689 nan 8.270 nan 0.000 0.524 74 K N 2.060 122.463 120.400 0.005 0.000 2.259 74 K HA 0.429 4.749 4.320 0.000 0.000 0.252 74 K C -0.500 176.105 176.600 0.008 0.000 0.936 74 K CA -0.818 55.474 56.287 0.009 0.000 0.810 74 K CB 1.304 33.813 32.500 0.015 0.000 1.143 74 K HN 0.401 nan 8.250 nan 0.000 0.427 75 R N 2.752 123.257 120.500 0.008 0.000 2.357 75 R HA 0.213 4.553 4.340 0.000 0.000 0.296 75 R C 0.145 176.452 176.300 0.011 0.000 1.052 75 R CA -0.632 55.469 56.100 0.003 0.000 0.988 75 R CB 1.184 31.484 30.300 -0.000 0.000 1.025 75 R HN 0.507 nan 8.270 nan 0.000 0.469 76 R N 3.001 123.494 120.500 -0.010 0.000 2.641 76 R HA 0.013 4.353 4.340 0.000 0.000 0.269 76 R C 0.746 177.015 176.300 -0.052 0.000 1.074 76 R CA -0.426 55.660 56.100 -0.022 0.000 1.133 76 R CB 0.534 30.777 30.300 -0.094 0.000 1.029 76 R HN 0.721 nan 8.270 nan 0.000 0.488 77 H N 1.771 120.840 119.070 -0.001 0.000 0.000 77 H HA 0.303 4.859 4.556 0.000 0.000 0.000 77 H C -0.549 174.778 175.328 -0.001 0.000 0.000 77 H CA 0.637 56.684 56.048 -0.001 0.000 0.000 77 H CB 0.358 30.120 29.762 -0.001 0.000 0.000 77 H HN 0.931 nan 8.280 nan 0.000 0.000 78 K N -0.612 nan 120.400 nan 0.000 0.000 78 K HA 0.637 4.957 4.320 0.000 0.000 0.000 78 K C -1.549 175.086 176.600 0.059 0.000 0.000 78 K CA -0.386 55.921 56.287 0.033 0.000 0.000 78 K CB 0.193 32.694 32.500 0.000 0.000 0.000 78 K HN 0.743 nan 8.250 nan 0.000 0.000 79 A N -0.095 122.784 122.820 0.099 0.000 2.889 79 A HA 0.830 5.150 4.320 0.000 0.000 0.235 79 A C 0.302 177.969 177.584 0.137 0.000 1.307 79 A CA -0.047 52.045 52.037 0.091 0.000 0.917 79 A CB 0.335 19.365 19.000 0.050 0.000 1.546 79 A HN 0.863 nan 8.150 nan 0.000 0.472 80 G N -0.664 108.179 108.800 0.071 0.000 2.380 80 G HA2 0.482 4.442 3.960 0.000 0.000 0.242 80 G HA3 0.482 4.442 3.960 0.000 0.000 0.242 80 G C -0.301 174.580 174.900 -0.032 0.000 1.298 80 G CA 0.162 45.284 45.100 0.036 0.000 0.878 80 G HN 0.595 nan 8.290 nan 0.000 0.542 81 R N -0.353 120.075 120.500 -0.121 0.000 2.668 81 R HA 0.361 4.701 4.340 0.000 0.000 0.272 81 R C 0.139 176.336 176.300 -0.170 0.000 1.019 81 R CA -0.874 55.103 56.100 -0.205 0.000 0.894 81 R CB 1.542 31.574 30.300 -0.447 0.000 1.228 81 R HN 0.797 nan 8.270 nan 0.000 0.460 82 R N 0.651 121.079 120.500 -0.120 0.000 2.531 82 R HA 0.230 4.570 4.340 0.000 0.000 0.273 82 R C 0.476 176.721 176.300 -0.091 0.000 1.070 82 R CA 0.195 56.246 56.100 -0.081 0.000 1.112 82 R CB 0.883 31.151 30.300 -0.052 0.000 1.049 82 R HN 0.823 nan 8.270 nan 0.000 0.508 83 S N 0.619 116.285 115.700 -0.058 0.000 2.428 83 S HA -0.246 4.224 4.470 0.000 0.000 0.240 83 S C 1.590 176.163 174.600 -0.044 0.000 1.036 83 S CA 1.196 59.370 58.200 -0.043 0.000 1.009 83 S CB -0.215 62.973 63.200 -0.020 0.000 0.803 83 S HN 0.664 nan 8.310 nan 0.000 0.486 84 K N 1.401 121.773 120.400 -0.046 0.000 2.025 84 K HA 0.054 4.374 4.320 0.000 0.000 0.207 84 K C 1.462 178.034 176.600 -0.047 0.000 1.049 84 K CA 0.994 57.259 56.287 -0.037 0.000 0.933 84 K CB -0.206 32.275 32.500 -0.032 0.000 0.714 84 K HN 0.312 nan 8.250 nan 0.000 0.438 85 R N 0.902 121.356 120.500 -0.077 0.000 2.480 85 R HA 0.128 4.468 4.340 0.000 0.000 0.277 85 R C 1.211 177.422 176.300 -0.148 0.000 1.008 85 R CA 0.141 56.188 56.100 -0.088 0.000 1.090 85 R CB 0.184 30.431 30.300 -0.087 0.000 1.234 85 R HN 0.352 nan 8.270 nan 0.000 0.549 86 Q N -0.199 119.511 119.800 -0.151 0.000 2.356 86 Q HA 0.145 4.485 4.340 0.000 0.000 0.205 86 Q C 0.752 176.796 176.000 0.073 0.000 0.901 86 Q CA 0.013 55.721 55.803 -0.158 0.000 0.938 86 Q CB 0.791 29.453 28.738 -0.127 0.000 1.081 86 Q HN 0.265 nan 8.270 nan 0.000 0.517 87 G N -0.226 108.594 108.800 0.032 0.000 2.690 87 G HA2 0.220 4.180 3.960 0.000 0.000 0.239 87 G HA3 0.220 4.180 3.960 0.000 0.000 0.239 87 G C 0.450 175.387 174.900 0.063 0.000 1.233 87 G CA -0.208 44.920 45.100 0.046 0.000 0.847 87 G HN 0.091 nan 8.290 nan 0.000 0.588 88 V N -0.468 119.474 119.914 0.047 0.000 4.290 88 V HA -0.001 4.119 4.120 0.000 0.000 0.159 88 V C 2.537 178.645 176.094 0.024 0.000 1.350 88 V CA 1.098 63.422 62.300 0.039 0.000 1.154 88 V CB -0.396 31.450 31.823 0.039 0.000 1.236 88 V HN 0.652 nan 8.190 nan 0.000 0.608 89 T N 0.708 115.275 114.554 0.021 0.000 2.977 89 T HA -0.130 4.220 4.350 0.000 0.000 0.271 89 T C 1.669 176.376 174.700 0.013 0.000 1.105 89 T CA 1.700 63.809 62.100 0.015 0.000 1.116 89 T CB -0.150 68.726 68.868 0.013 0.000 0.878 89 T HN 0.315 nan 8.240 nan 0.000 0.509 90 R N -0.539 119.969 120.500 0.014 0.000 2.373 90 R HA 0.348 4.688 4.340 0.000 0.000 0.221 90 R C 0.205 176.511 176.300 0.011 0.000 0.893 90 R CA -0.181 55.926 56.100 0.012 0.000 1.049 90 R CB 0.381 30.688 30.300 0.011 0.000 1.119 90 R HN 0.330 nan 8.270 nan 0.000 0.535 91 I N 2.423 123.001 120.570 0.013 0.000 2.683 91 I HA -0.062 4.108 4.170 0.000 0.000 0.286 91 I C 0.559 176.682 176.117 0.009 0.000 1.175 91 I CA 0.745 62.052 61.300 0.011 0.000 1.429 91 I CB 0.692 38.701 38.000 0.014 0.000 1.371 91 I HN 0.128 nan 8.210 nan 0.000 0.569 92 T N 4.164 118.723 114.554 0.008 0.000 2.907 92 T HA 0.534 4.884 4.350 0.000 0.000 0.292 92 T C -0.068 174.636 174.700 0.006 0.000 1.043 92 T CA -1.258 60.846 62.100 0.007 0.000 1.003 92 T CB 1.649 70.521 68.868 0.007 0.000 1.084 92 T HN 0.381 nan 8.240 nan 0.000 0.483 93 R N 1.136 121.639 120.500 0.004 0.000 2.774 93 R HA 0.308 4.648 4.340 0.000 0.000 0.269 93 R C 1.132 177.434 176.300 0.004 0.000 1.068 93 R CA -0.475 55.628 56.100 0.004 0.000 1.180 93 R CB 0.615 30.916 30.300 0.002 0.000 1.077 93 R HN 0.759 nan 8.270 nan 0.000 0.513 94 R N 0.452 120.954 120.500 0.004 0.000 2.276 94 R HA 0.063 4.403 4.340 0.000 0.000 0.196 94 R C 0.488 176.788 176.300 0.001 0.000 0.961 94 R CA 0.484 56.586 56.100 0.003 0.000 1.024 94 R CB 0.251 30.554 30.300 0.005 0.000 0.940 94 R HN 0.317 nan 8.270 nan 0.000 0.480 95 K N 2.373 122.772 120.400 -0.001 0.000 2.183 95 K HA 0.033 4.353 4.320 0.000 0.000 0.274 95 K C -0.688 175.904 176.600 -0.013 0.000 1.009 95 K CA -0.564 55.719 56.287 -0.007 0.000 0.888 95 K CB 0.959 33.457 32.500 -0.004 0.000 1.078 95 K HN 0.009 nan 8.250 nan 0.000 0.459 96 D N 3.573 123.960 120.400 -0.022 0.000 2.329 96 D HA 0.008 4.648 4.640 0.000 0.000 0.246 96 D C 1.339 177.607 176.300 -0.054 0.000 1.111 96 D CA -0.303 53.681 54.000 -0.026 0.000 0.941 96 D CB 0.900 41.688 40.800 -0.019 0.000 1.169 96 D HN 0.453 nan 8.370 nan 0.000 0.441 97 I N 0.008 120.551 120.570 -0.045 0.000 2.248 97 I HA -0.333 3.837 4.170 0.000 0.000 0.248 97 I C 2.659 178.641 176.117 -0.226 0.000 1.107 97 I CA 1.362 62.619 61.300 -0.072 0.000 1.373 97 I CB -0.367 37.636 38.000 0.005 0.000 1.055 97 I HN 0.540 nan 8.210 nan 0.000 0.418 98 Q N 1.066 120.650 119.800 -0.359 0.000 2.124 98 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 98 Q C 2.299 178.073 176.000 -0.377 0.000 0.977 98 Q CA 1.612 56.974 55.803 -0.735 0.000 0.850 98 Q CB 0.016 28.465 28.738 -0.481 0.000 0.901 98 Q HN 0.336 nan 8.270 nan 0.000 0.429 99 R N -0.811 119.565 120.500 -0.207 0.000 2.073 99 R HA -0.056 4.284 4.340 0.000 0.000 0.229 99 R C 2.150 178.384 176.300 -0.112 0.000 1.120 99 R CA 1.163 57.183 56.100 -0.134 0.000 0.967 99 R CB -0.052 30.200 30.300 -0.080 0.000 0.862 99 R HN 0.150 nan 8.270 nan 0.000 0.436 100 V N 0.770 120.626 119.914 -0.097 0.000 2.332 100 V HA -0.255 3.865 4.120 0.000 0.000 0.248 100 V C 2.342 178.398 176.094 -0.063 0.000 1.055 100 V CA 2.003 64.269 62.300 -0.056 0.000 1.038 100 V CB -0.813 30.984 31.823 -0.045 0.000 0.651 100 V HN 0.514 nan 8.190 nan 0.000 0.450 101 A N -0.285 122.470 122.820 -0.109 0.000 1.877 101 A HA -0.243 4.077 4.320 0.000 0.000 0.216 101 A C 2.174 179.710 177.584 -0.080 0.000 1.186 101 A CA 1.861 53.846 52.037 -0.087 0.000 0.620 101 A CB -0.505 18.427 19.000 -0.113 0.000 0.822 101 A HN 0.630 nan 8.150 nan 0.000 0.443 102 E N -0.223 119.902 120.200 -0.125 0.000 2.097 102 E HA -0.239 4.111 4.350 0.000 0.000 0.196 102 E C 2.015 178.544 176.600 -0.120 0.000 1.000 102 E CA 1.497 57.824 56.400 -0.121 0.000 0.804 102 E CB -0.235 29.377 29.700 -0.146 0.000 0.740 102 E HN 0.738 nan 8.360 nan 0.000 0.454 103 E N 0.557 120.688 120.200 -0.116 0.000 2.047 103 E HA -0.153 4.197 4.350 0.000 0.000 0.191 103 E C 2.210 178.848 176.600 0.064 0.000 0.987 103 E CA 0.650 56.998 56.400 -0.088 0.000 0.799 103 E CB -0.055 29.671 29.700 0.044 0.000 0.752 103 E HN 0.154 nan 8.360 nan 0.000 0.449 104 R N 0.475 121.006 120.500 0.052 0.000 2.105 104 R HA -0.142 4.198 4.340 0.000 0.000 0.239 104 R C 2.342 178.687 176.300 0.075 0.000 1.135 104 R CA 1.117 57.255 56.100 0.064 0.000 0.967 104 R CB -0.296 30.021 30.300 0.029 0.000 0.861 104 R HN 0.109 nan 8.270 nan 0.000 0.442 105 A N 0.327 123.194 122.820 0.077 0.000 1.835 105 A HA -0.208 4.112 4.320 0.000 0.000 0.215 105 A C 2.173 179.912 177.584 0.259 0.000 1.199 105 A CA 1.882 54.024 52.037 0.175 0.000 0.615 105 A CB -0.983 18.091 19.000 0.124 0.000 0.838 105 A HN 0.316 nan 8.150 nan 0.000 0.444 106 S N -0.897 114.886 115.700 0.139 0.000 2.402 106 S HA -0.224 4.246 4.470 0.000 0.000 0.233 106 S C 2.212 176.959 174.600 0.244 0.000 1.030 106 S CA 1.488 59.777 58.200 0.148 0.000 1.003 106 S CB -0.449 62.682 63.200 -0.116 0.000 0.813 106 S HN 0.501 nan 8.310 nan 0.000 0.477 107 R N 0.220 120.874 120.500 0.257 0.000 2.081 107 R HA -0.040 4.300 4.340 0.000 0.000 0.235 107 R C 2.383 178.714 176.300 0.053 0.000 1.131 107 R CA 1.799 58.024 56.100 0.209 0.000 0.960 107 R CB -1.549 28.846 30.300 0.159 0.000 0.856 107 R HN 0.442 nan 8.270 nan 0.000 0.436 108 T N 0.433 114.963 114.554 -0.041 0.000 2.833 108 T HA -0.099 4.251 4.350 0.000 0.000 0.269 108 T C 0.504 174.889 174.700 -0.524 0.000 1.054 108 T CA 1.094 62.990 62.100 -0.340 0.000 1.135 108 T CB -0.124 68.407 68.868 -0.561 0.000 0.869 108 T HN 0.092 nan 8.240 nan 0.000 0.466 109 F N 1.380 121.349 119.950 0.032 0.000 2.532 109 F HA 0.321 4.848 4.527 0.000 0.000 0.313 109 F C -1.549 174.273 175.800 0.037 0.000 1.301 109 F CA -2.722 55.292 58.000 0.024 0.000 1.154 109 F CB 0.772 39.777 39.000 0.010 0.000 1.335 109 F HN -0.042 nan 8.300 nan 0.000 0.542 110 P HA -0.300 nan 4.420 nan 0.000 0.219 110 P C 1.036 178.405 177.300 0.115 0.000 1.151 110 P CA 1.857 65.028 63.100 0.118 0.000 0.850 110 P CB 0.173 31.909 31.700 0.059 0.000 0.784 111 N N -0.487 118.280 118.700 0.112 0.000 2.415 111 N HA -0.018 4.722 4.740 0.000 0.000 0.176 111 N C 1.047 176.600 175.510 0.072 0.000 1.042 111 N CA 0.291 53.389 53.050 0.081 0.000 0.902 111 N CB -0.782 37.746 38.487 0.068 0.000 0.986 111 N HN 0.214 nan 8.380 nan 0.000 0.447 112 L N 0.514 121.797 121.223 0.100 0.000 2.479 112 L HA 0.385 4.725 4.340 0.000 0.000 0.249 112 L C 0.456 177.338 176.870 0.020 0.000 1.178 112 L CA -0.626 54.237 54.840 0.038 0.000 0.811 112 L CB 0.440 42.503 42.059 0.007 0.000 1.187 112 L HN -0.060 nan 8.230 nan 0.000 0.480 113 R N -0.257 120.219 120.500 -0.040 0.000 2.621 113 R HA 0.460 4.800 4.340 0.000 0.000 0.284 113 R C -1.319 174.930 176.300 -0.084 0.000 0.998 113 R CA -0.872 55.195 56.100 -0.054 0.000 0.895 113 R CB 2.265 32.523 30.300 -0.070 0.000 1.195 113 R HN 0.250 nan 8.270 nan 0.000 0.450 114 V N 4.312 124.174 119.914 -0.086 0.000 2.655 114 V HA -0.032 4.088 4.120 0.000 0.000 0.300 114 V C 1.076 177.148 176.094 -0.036 0.000 1.044 114 V CA 0.284 62.535 62.300 -0.081 0.000 1.095 114 V CB 0.996 32.753 31.823 -0.110 0.000 0.952 114 V HN 0.704 nan 8.190 nan 0.000 0.485 115 L N 3.180 124.395 121.223 -0.015 0.000 2.526 115 L HA 0.453 4.793 4.340 0.000 0.000 0.210 115 L C 0.441 177.362 176.870 0.085 0.000 1.048 115 L CA 1.051 55.926 54.840 0.057 0.000 0.852 115 L CB 0.776 42.852 42.059 0.028 0.000 1.128 115 L HN 0.814 nan 8.230 nan 0.000 0.482 116 N N -0.844 117.884 118.700 0.047 0.000 3.533 116 N HA 0.217 4.957 4.740 0.000 0.000 0.229 116 N C -1.587 173.942 175.510 0.033 0.000 1.418 116 N CA 0.315 53.398 53.050 0.054 0.000 0.880 116 N CB 1.815 40.357 38.487 0.093 0.000 1.415 116 N HN 0.126 nan 8.380 nan 0.000 0.491 117 S N -0.259 115.466 115.700 0.041 0.000 2.550 117 S HA 0.794 5.264 4.470 0.000 0.000 0.270 117 S C -1.686 172.960 174.600 0.078 0.000 1.145 117 S CA -0.772 57.414 58.200 -0.023 0.000 0.852 117 S CB 1.587 64.729 63.200 -0.096 0.000 1.119 117 S HN 0.547 nan 8.310 nan 0.000 0.465 118 Y N -0.825 119.491 120.300 0.027 0.000 2.553 118 Y HA 0.840 5.390 4.550 0.000 0.000 0.347 118 Y C -0.119 175.827 175.900 0.076 0.000 1.019 118 Y CA -1.049 57.072 58.100 0.035 0.000 1.032 118 Y CB 1.092 39.510 38.460 -0.069 0.000 1.284 118 Y HN 0.803 nan 8.280 nan 0.000 0.466 119 S N 0.729 116.539 115.700 0.183 0.000 2.584 119 S HA 0.474 4.944 4.470 0.000 0.000 0.273 119 S C -0.007 174.571 174.600 -0.037 0.000 1.311 119 S CA 0.015 58.144 58.200 -0.118 0.000 1.034 119 S CB 0.699 63.845 63.200 -0.091 0.000 0.939 119 S HN 1.383 nan 8.310 nan 0.000 0.513 120 V N 1.171 121.060 119.914 -0.042 0.000 2.841 120 V HA 0.737 4.857 4.120 0.000 0.000 0.363 120 V C 0.666 177.094 176.094 0.556 0.000 1.330 120 V CA 0.166 62.560 62.300 0.157 0.000 1.207 120 V CB -0.837 31.047 31.823 0.102 0.000 1.318 120 V HN 1.484 nan 8.190 nan 0.000 0.603 121 G N 0.925 109.993 108.800 0.446 0.000 2.610 121 G HA2 0.191 4.151 3.960 0.000 0.000 0.304 121 G HA3 0.191 4.151 3.960 0.000 0.000 0.304 121 G C -0.793 174.368 174.900 0.435 0.000 1.309 121 G CA 0.093 45.473 45.100 0.465 0.000 0.906 121 G HN 1.722 nan 8.290 nan 0.000 0.521 122 Q N -1.081 118.986 119.800 0.446 0.000 2.721 122 Q HA 0.588 4.928 4.340 0.000 0.000 0.282 122 Q C -1.042 175.163 176.000 0.342 0.000 0.932 122 Q CA -0.287 55.725 55.803 0.348 0.000 0.816 122 Q CB 1.460 30.274 28.738 0.127 0.000 1.506 122 Q HN 0.902 nan 8.270 nan 0.000 0.399 123 D N 0.447 121.003 120.400 0.260 0.000 2.589 123 D HA 0.371 5.011 4.640 0.000 0.000 0.268 123 D C 0.982 177.340 176.300 0.096 0.000 1.182 123 D CA -0.070 54.062 54.000 0.219 0.000 1.087 123 D CB -0.209 40.756 40.800 0.275 0.000 1.186 123 D HN 0.674 nan 8.370 nan 0.000 0.620 124 G N -1.523 107.324 108.800 0.078 0.000 2.598 124 G HA2 -0.144 3.816 3.960 0.000 0.000 0.215 124 G HA3 -0.144 3.816 3.960 0.000 0.000 0.215 124 G C 1.105 176.013 174.900 0.013 0.000 1.131 124 G CA 0.701 45.828 45.100 0.045 0.000 0.785 124 G HN 0.610 nan 8.290 nan 0.000 0.539 125 R N -0.772 119.720 120.500 -0.013 0.000 2.549 125 R HA 0.312 4.652 4.340 0.000 0.000 0.361 125 R C 0.172 176.404 176.300 -0.114 0.000 0.969 125 R CA -0.289 55.784 56.100 -0.045 0.000 1.158 125 R CB -0.003 30.281 30.300 -0.026 0.000 1.456 125 R HN 0.449 nan 8.270 nan 0.000 0.540 126 Q N 0.401 120.083 119.800 -0.198 0.000 2.687 126 Q HA 0.461 4.801 4.340 0.000 0.000 0.295 126 Q C -1.801 173.925 176.000 -0.456 0.000 0.920 126 Q CA -1.264 54.324 55.803 -0.359 0.000 0.766 126 Q CB 1.569 29.988 28.738 -0.531 0.000 1.467 126 Q HN 0.023 nan 8.270 nan 0.000 0.415 127 K N 0.410 120.533 120.400 -0.462 0.000 2.426 127 K HA 0.564 4.884 4.320 0.000 0.000 0.251 127 K C -1.386 174.987 176.600 -0.378 0.000 0.941 127 K CA -0.684 55.424 56.287 -0.299 0.000 0.808 127 K CB 2.095 34.563 32.500 -0.054 0.000 1.265 127 K HN 0.445 nan 8.250 nan 0.000 0.432 128 W N 1.315 122.577 121.300 -0.064 0.000 2.632 128 W HA 0.331 4.991 4.660 -0.000 0.000 0.328 128 W C -0.304 176.006 176.519 -0.349 0.000 1.044 128 W CA -0.439 56.821 57.345 -0.142 0.000 1.225 128 W CB 1.785 31.133 29.460 -0.187 0.000 1.396 128 W HN 0.637 nan 8.180 nan 0.000 0.499 129 H N 0.302 119.375 119.070 0.006 0.000 2.806 129 H HA 0.244 4.800 4.556 0.000 0.000 0.367 129 H C -0.973 174.173 175.328 -0.304 0.000 1.136 129 H CA -0.668 55.287 56.048 -0.154 0.000 1.178 129 H CB 2.420 32.103 29.762 -0.132 0.000 1.718 129 H HN 0.214 nan 8.280 nan 0.000 0.540 130 E N 1.558 121.458 120.200 -0.499 0.000 2.197 130 E HA 0.465 4.815 4.350 0.000 0.000 0.281 130 E C -0.892 175.388 176.600 -0.533 0.000 0.995 130 E CA -0.698 55.350 56.400 -0.586 0.000 0.808 130 E CB 1.602 30.810 29.700 -0.820 0.000 1.093 130 E HN 0.191 nan 8.360 nan 0.000 0.394 131 V N 4.948 124.693 119.914 -0.282 0.000 2.513 131 V HA 0.370 4.490 4.120 0.000 0.000 0.299 131 V C -0.129 175.880 176.094 -0.140 0.000 1.035 131 V CA -0.691 61.498 62.300 -0.184 0.000 0.889 131 V CB 1.527 33.276 31.823 -0.122 0.000 0.988 131 V HN 0.601 nan 8.190 nan 0.000 0.440 132 I N 5.715 126.242 120.570 -0.071 0.000 2.315 132 I HA 0.411 4.581 4.170 0.000 0.000 0.291 132 I C -0.786 175.287 176.117 -0.073 0.000 1.006 132 I CA -0.221 61.066 61.300 -0.021 0.000 1.265 132 I CB 1.150 39.201 38.000 0.085 0.000 1.387 132 I HN 0.353 nan 8.210 nan 0.000 0.475 133 L N 7.341 128.481 121.223 -0.138 0.000 2.333 133 L HA 0.599 4.939 4.340 0.000 0.000 0.269 133 L C -0.481 176.299 176.870 -0.150 0.000 1.010 133 L CA -0.553 54.186 54.840 -0.169 0.000 0.818 133 L CB 1.788 43.678 42.059 -0.283 0.000 1.306 133 L HN 0.324 nan 8.230 nan 0.000 0.430 134 I N 0.693 121.179 120.570 -0.139 0.000 2.608 134 I HA 0.269 4.439 4.170 0.000 0.000 0.295 134 I C -0.713 175.337 176.117 -0.111 0.000 1.049 134 I CA -0.545 60.670 61.300 -0.142 0.000 1.063 134 I CB 1.861 39.747 38.000 -0.190 0.000 1.248 134 I HN 0.544 nan 8.210 nan 0.000 0.424 135 D N 8.126 128.476 120.400 -0.084 0.000 2.365 135 D HA 0.233 4.873 4.640 0.000 0.000 0.237 135 D C -1.641 174.638 176.300 -0.036 0.000 1.190 135 D CA -1.799 52.184 54.000 -0.029 0.000 0.867 135 D CB 1.640 42.457 40.800 0.028 0.000 1.050 135 D HN 0.230 nan 8.370 nan 0.000 0.491 136 P HA 0.000 nan 4.420 nan 0.000 0.242 136 P C 0.260 177.544 177.300 -0.027 0.000 1.197 136 P CA 0.297 63.359 63.100 -0.064 0.000 0.765 136 P CB 0.541 32.200 31.700 -0.070 0.000 0.936 137 N N -1.286 117.414 118.700 -0.001 0.000 2.205 137 N HA -0.002 4.738 4.740 0.000 0.000 0.201 137 N C 0.188 175.696 175.510 -0.003 0.000 1.128 137 N CA 0.010 53.056 53.050 -0.005 0.000 0.867 137 N CB 0.026 38.507 38.487 -0.010 0.000 0.996 137 N HN 0.268 nan 8.380 nan 0.000 0.503 138 H N 2.976 122.019 119.070 -0.045 0.000 2.517 138 H HA 0.179 4.735 4.556 0.000 0.000 0.317 138 H C -1.535 173.765 175.328 -0.045 0.000 1.080 138 H CA -1.648 54.375 56.048 -0.042 0.000 1.301 138 H CB 1.951 31.685 29.762 -0.047 0.000 1.425 138 H HN -0.050 nan 8.280 nan 0.000 0.471 139 P HA -0.137 nan 4.420 nan 0.000 0.219 139 P C 1.040 178.445 177.300 0.175 0.000 1.146 139 P CA 1.234 64.402 63.100 0.112 0.000 0.808 139 P CB 0.152 31.868 31.700 0.026 0.000 0.779 140 A N -0.518 122.532 122.820 0.383 0.000 2.070 140 A HA -0.106 4.214 4.320 0.000 0.000 0.220 140 A C 2.251 179.811 177.584 -0.040 0.000 1.159 140 A CA 1.168 53.234 52.037 0.047 0.000 0.656 140 A CB -1.188 17.642 19.000 -0.284 0.000 0.800 140 A HN 0.207 nan 8.150 nan 0.000 0.453 141 I N -1.919 118.647 120.570 -0.006 0.000 3.445 141 I HA -0.105 4.065 4.170 0.000 0.000 0.288 141 I C 2.288 178.377 176.117 -0.047 0.000 1.198 141 I CA 0.329 61.592 61.300 -0.062 0.000 1.417 141 I CB -0.216 37.732 38.000 -0.085 0.000 1.205 141 I HN 0.312 nan 8.210 nan 0.000 0.448 142 Q N 0.911 120.706 119.800 -0.009 0.000 2.291 142 Q HA -0.135 4.205 4.340 0.000 0.000 0.206 142 Q C 1.338 177.332 176.000 -0.009 0.000 0.976 142 Q CA 1.042 56.836 55.803 -0.016 0.000 0.875 142 Q CB -0.064 28.673 28.738 -0.002 0.000 0.927 142 Q HN 0.496 nan 8.270 nan 0.000 0.450 143 N N 0.336 119.034 118.700 -0.003 0.000 2.356 143 N HA -0.041 4.699 4.740 0.000 0.000 0.178 143 N C -0.010 175.495 175.510 -0.008 0.000 1.075 143 N CA 0.214 53.263 53.050 -0.001 0.000 0.889 143 N CB 0.302 38.793 38.487 0.006 0.000 0.999 143 N HN 0.205 nan 8.380 nan 0.000 0.464 144 D N 1.974 122.359 120.400 -0.024 0.000 2.450 144 D HA -0.052 4.588 4.640 0.000 0.000 0.247 144 D C 0.238 176.537 176.300 -0.002 0.000 1.162 144 D CA 0.229 54.212 54.000 -0.027 0.000 0.879 144 D CB 0.885 41.651 40.800 -0.058 0.000 1.163 144 D HN 0.083 nan 8.370 nan 0.000 0.472 145 D N 2.478 122.886 120.400 0.012 0.000 2.348 145 D HA -0.088 4.552 4.640 0.000 0.000 0.216 145 D C 0.312 176.654 176.300 0.071 0.000 0.970 145 D CA 0.692 54.715 54.000 0.037 0.000 0.889 145 D CB 0.437 41.253 40.800 0.026 0.000 0.912 145 D HN 0.523 nan 8.370 nan 0.000 0.524 146 D N -0.353 120.087 120.400 0.067 0.000 2.433 146 D HA 0.156 4.796 4.640 0.000 0.000 0.211 146 D C 1.612 178.025 176.300 0.188 0.000 1.114 146 D CA 0.040 54.114 54.000 0.123 0.000 0.837 146 D CB 1.308 42.150 40.800 0.070 0.000 0.984 146 D HN 0.227 nan 8.370 nan 0.000 0.505 147 L N 0.123 121.377 121.223 0.053 0.000 3.284 147 L HA 0.015 4.355 4.340 0.000 0.000 0.294 147 L C 1.944 178.583 176.870 -0.385 0.000 1.183 147 L CA 0.166 54.889 54.840 -0.194 0.000 1.056 147 L CB 0.385 42.327 42.059 -0.195 0.000 1.513 147 L HN -0.150 nan 8.230 nan 0.000 0.601 148 S N 0.884 116.505 115.700 -0.132 0.000 2.493 148 S HA -0.175 4.295 4.470 0.000 0.000 0.243 148 S C 1.722 176.267 174.600 -0.093 0.000 0.991 148 S CA 0.776 58.910 58.200 -0.109 0.000 0.957 148 S CB -0.579 62.614 63.200 -0.012 0.000 0.756 148 S HN 0.680 nan 8.310 nan 0.000 0.521 149 W N 0.850 122.146 121.300 -0.008 0.000 2.425 149 W HA 0.172 4.832 4.660 0.000 0.000 0.277 149 W C 1.563 178.079 176.519 -0.004 0.000 1.231 149 W CA 0.031 57.373 57.345 -0.006 0.000 1.248 149 W CB -0.776 28.679 29.460 -0.008 0.000 1.117 149 W HN 0.354 nan 8.180 nan 0.000 0.568 150 I N 1.191 121.136 120.570 -1.042 0.000 3.550 150 I HA -0.112 4.058 4.170 0.000 0.000 0.295 150 I C 1.151 177.049 176.117 -0.365 0.000 1.291 150 I CA 0.530 61.250 61.300 -0.967 0.000 1.298 150 I CB -0.135 37.013 38.000 -1.420 0.000 1.026 150 I HN -0.056 nan 8.210 nan 0.000 0.491 151 C N 0.951 120.121 119.300 -0.217 0.000 2.735 151 C HA 0.382 4.842 4.460 0.000 0.000 0.271 151 C C 1.596 176.567 174.990 -0.031 0.000 1.281 151 C CA -0.254 58.700 59.018 -0.107 0.000 1.719 151 C CB -1.174 26.515 27.740 -0.084 0.000 2.024 151 C HN 0.547 nan 8.230 nan 0.000 0.566 152 A N 1.489 124.317 122.820 0.014 0.000 2.483 152 A HA 0.161 4.481 4.320 0.000 0.000 0.238 152 A C 1.054 178.662 177.584 0.040 0.000 1.070 152 A CA 0.250 52.314 52.037 0.045 0.000 0.770 152 A CB 0.241 19.293 19.000 0.087 0.000 1.008 152 A HN 0.473 nan 8.150 nan 0.000 0.497 153 D N 1.426 121.847 120.400 0.035 0.000 2.133 153 D HA -0.219 4.421 4.640 0.000 0.000 0.192 153 D C 1.207 177.535 176.300 0.046 0.000 1.001 153 D CA 2.187 56.207 54.000 0.034 0.000 0.844 153 D CB -0.447 40.370 40.800 0.029 0.000 0.944 153 D HN 0.850 nan 8.370 nan 0.000 0.447 154 D N 0.138 120.571 120.400 0.055 0.000 2.403 154 D HA -0.138 4.502 4.640 0.000 0.000 0.227 154 D C 1.379 177.727 176.300 0.080 0.000 0.995 154 D CA 0.555 54.593 54.000 0.062 0.000 0.928 154 D CB -0.268 40.567 40.800 0.060 0.000 0.887 154 D HN 0.084 nan 8.370 nan 0.000 0.529 155 Q N -0.044 119.808 119.800 0.086 0.000 2.360 155 Q HA 0.287 4.627 4.340 0.000 0.000 0.202 155 Q C 0.265 176.305 176.000 0.066 0.000 0.915 155 Q CA 0.092 55.956 55.803 0.101 0.000 0.943 155 Q CB 0.361 29.161 28.738 0.104 0.000 1.064 155 Q HN 0.442 nan 8.270 nan 0.000 0.511 156 A N 1.799 124.656 122.820 0.061 0.000 2.492 156 A HA 0.090 4.410 4.320 0.000 0.000 0.254 156 A C 0.192 177.838 177.584 0.103 0.000 1.091 156 A CA -0.008 52.070 52.037 0.068 0.000 0.768 156 A CB 0.063 19.100 19.000 0.061 0.000 1.028 156 A HN 0.410 nan 8.150 nan 0.000 0.498 157 D N 0.946 121.427 120.400 0.134 0.000 2.911 157 D HA -0.243 4.397 4.640 0.000 0.000 0.227 157 D C 1.426 177.804 176.300 0.132 0.000 1.164 157 D CA 1.259 55.406 54.000 0.244 0.000 0.782 157 D CB -0.751 40.288 40.800 0.399 0.000 1.094 157 D HN 0.956 nan 8.370 nan 0.000 0.425 158 R N -0.049 120.485 120.500 0.056 0.000 2.119 158 R HA -0.178 4.162 4.340 0.000 0.000 0.246 158 R C 2.074 178.363 176.300 -0.018 0.000 1.146 158 R CA 1.759 57.884 56.100 0.042 0.000 0.962 158 R CB -0.903 29.436 30.300 0.064 0.000 0.863 158 R HN 0.291 nan 8.270 nan 0.000 0.442 159 V N 1.107 120.934 119.914 -0.146 0.000 2.407 159 V HA -0.197 3.923 4.120 0.000 0.000 0.248 159 V C 1.815 177.765 176.094 -0.239 0.000 1.055 159 V CA 1.640 63.786 62.300 -0.256 0.000 1.049 159 V CB -0.480 31.071 31.823 -0.453 0.000 0.662 159 V HN 0.374 nan 8.190 nan 0.000 0.455 160 F N 0.132 120.091 119.950 0.016 0.000 2.699 160 F HA 0.084 4.611 4.527 0.000 0.000 0.298 160 F C 2.194 177.999 175.800 0.010 0.000 1.154 160 F CA 0.691 58.697 58.000 0.010 0.000 1.457 160 F CB -0.040 38.966 39.000 0.010 0.000 1.106 160 F HN 0.087 nan 8.300 nan 0.000 0.585 161 R N -0.319 120.262 120.500 0.135 0.000 2.577 161 R HA 0.261 4.601 4.340 0.000 0.000 0.344 161 R C 1.137 177.466 176.300 0.048 0.000 1.037 161 R CA 0.391 56.546 56.100 0.091 0.000 1.102 161 R CB 0.645 30.997 30.300 0.086 0.000 1.313 161 R HN 0.190 nan 8.270 nan 0.000 0.561 162 G N 1.425 110.241 108.800 0.027 0.000 2.160 162 G HA2 -0.265 3.695 3.960 0.000 0.000 0.251 162 G HA3 -0.265 3.695 3.960 0.000 0.000 0.251 162 G C 0.601 175.504 174.900 0.004 0.000 1.008 162 G CA 0.064 45.168 45.100 0.007 0.000 0.724 162 G HN 0.315 nan 8.290 nan 0.000 0.514 163 L N 0.061 121.290 121.223 0.010 0.000 2.554 163 L HA 0.114 4.454 4.340 0.000 0.000 0.226 163 L C 1.771 178.651 176.870 0.017 0.000 1.137 163 L CA 0.576 55.427 54.840 0.019 0.000 0.863 163 L CB -0.425 41.660 42.059 0.044 0.000 0.985 163 L HN 0.250 nan 8.230 nan 0.000 0.451 164 T N -0.131 114.424 114.554 0.001 0.000 2.813 164 T HA 0.158 4.508 4.350 0.000 0.000 0.297 164 T C 1.421 176.120 174.700 -0.002 0.000 1.036 164 T CA 0.394 62.496 62.100 0.002 0.000 1.044 164 T CB 1.692 70.542 68.868 -0.030 0.000 0.993 164 T HN 0.338 nan 8.240 nan 0.000 0.535 165 G N 0.504 109.307 108.800 0.005 0.000 2.422 165 G HA2 -0.095 3.865 3.960 0.000 0.000 0.218 165 G HA3 -0.095 3.865 3.960 0.000 0.000 0.218 165 G C 1.694 176.591 174.900 -0.005 0.000 1.146 165 G CA 0.806 45.906 45.100 0.000 0.000 0.769 165 G HN 0.775 nan 8.290 nan 0.000 0.547 166 A N 0.747 123.560 122.820 -0.011 0.000 1.968 166 A HA 0.250 4.570 4.320 0.000 0.000 0.217 166 A C 2.628 180.197 177.584 -0.024 0.000 1.169 166 A CA 1.857 53.882 52.037 -0.021 0.000 0.638 166 A CB -0.865 18.107 19.000 -0.046 0.000 0.812 166 A HN 0.466 nan 8.150 nan 0.000 0.446 167 G N -0.202 108.583 108.800 -0.025 0.000 2.484 167 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 167 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 167 G C 1.737 176.631 174.900 -0.011 0.000 1.219 167 G CA 0.970 46.058 45.100 -0.020 0.000 0.791 167 G HN 0.522 nan 8.290 nan 0.000 0.550 168 R N -0.284 120.210 120.500 -0.010 0.000 2.091 168 R HA -0.008 4.332 4.340 0.000 0.000 0.238 168 R C 2.754 179.050 176.300 -0.007 0.000 1.136 168 R CA 1.408 57.502 56.100 -0.009 0.000 0.959 168 R CB -0.270 30.022 30.300 -0.013 0.000 0.856 168 R HN 0.251 nan 8.270 nan 0.000 0.437 169 R N 0.254 120.750 120.500 -0.007 0.000 2.070 169 R HA -0.152 4.188 4.340 0.000 0.000 0.233 169 R C 2.053 178.351 176.300 -0.002 0.000 1.137 169 R CA 1.928 58.026 56.100 -0.003 0.000 0.945 169 R CB -0.325 29.975 30.300 0.000 0.000 0.845 169 R HN 0.145 nan 8.270 nan 0.000 0.430 170 N N 0.682 119.379 118.700 -0.005 0.000 2.205 170 N HA -0.159 4.581 4.740 0.000 0.000 0.186 170 N C 0.876 176.385 175.510 -0.002 0.000 1.015 170 N CA 1.311 54.359 53.050 -0.004 0.000 0.862 170 N CB 0.057 38.538 38.487 -0.010 0.000 0.986 170 N HN 0.139 nan 8.380 nan 0.000 0.429 171 R N -0.548 119.951 120.500 -0.002 0.000 2.328 171 R HA 0.155 4.495 4.340 0.000 0.000 0.206 171 R C 0.735 177.035 176.300 -0.000 0.000 0.990 171 R CA 0.521 56.621 56.100 0.000 0.000 1.085 171 R CB -0.350 29.950 30.300 0.000 0.000 0.998 171 R HN 0.276 nan 8.270 nan 0.000 0.484 172 G N 1.338 110.138 108.800 -0.000 0.000 2.249 172 G HA2 -0.262 3.698 3.960 0.000 0.000 0.273 172 G HA3 -0.262 3.698 3.960 0.000 0.000 0.273 172 G C 0.422 175.321 174.900 -0.002 0.000 1.036 172 G CA -0.026 45.074 45.100 0.000 0.000 0.824 172 G HN 0.381 nan 8.290 nan 0.000 0.504 173 L N -0.068 121.153 121.223 -0.004 0.000 2.607 173 L HA 0.131 4.471 4.340 0.000 0.000 0.228 173 L C 2.539 179.404 176.870 -0.008 0.000 1.123 173 L CA 0.622 55.458 54.840 -0.006 0.000 0.890 173 L CB 0.034 42.089 42.059 -0.008 0.000 1.103 173 L HN 0.287 nan 8.230 nan 0.000 0.468 174 S N 0.418 116.114 115.700 -0.005 0.000 2.351 174 S HA -0.099 4.371 4.470 0.000 0.000 0.220 174 S C 1.302 175.898 174.600 -0.006 0.000 1.035 174 S CA 1.175 59.371 58.200 -0.005 0.000 1.031 174 S CB -0.422 62.777 63.200 -0.001 0.000 0.928 174 S HN 0.531 nan 8.310 nan 0.000 0.433 175 G N 0.505 109.302 108.800 -0.004 0.000 2.442 175 G HA2 0.297 4.257 3.960 0.000 0.000 0.249 175 G HA3 0.297 4.257 3.960 0.000 0.000 0.249 175 G C 0.229 175.126 174.900 -0.006 0.000 1.263 175 G CA -0.467 44.630 45.100 -0.004 0.000 0.846 175 G HN 0.331 nan 8.290 nan 0.000 0.555 176 K N 1.449 121.845 120.400 -0.007 0.000 2.367 176 K HA 0.167 4.487 4.320 0.000 0.000 0.194 176 K C 1.516 178.113 176.600 -0.006 0.000 1.027 176 K CA 0.421 56.703 56.287 -0.008 0.000 1.075 176 K CB 1.008 33.502 32.500 -0.010 0.000 0.845 176 K HN 0.535 nan 8.250 nan 0.000 0.529 177 G N 1.093 109.890 108.800 -0.005 0.000 3.244 177 G HA2 0.091 4.051 3.960 0.000 0.000 0.197 177 G HA3 0.091 4.051 3.960 0.000 0.000 0.197 177 G C -0.884 174.014 174.900 -0.003 0.000 1.531 177 G CA -0.404 44.694 45.100 -0.004 0.000 0.747 177 G HN -0.051 nan 8.290 nan 0.000 0.763 178 K N 0.613 121.011 120.400 -0.002 0.000 2.518 178 K HA 0.301 4.621 4.320 0.000 0.000 0.276 178 K C 1.223 177.823 176.600 -0.001 0.000 0.974 178 K CA 1.215 57.502 56.287 -0.001 0.000 0.986 178 K CB 0.119 32.619 32.500 -0.001 0.000 0.901 178 K HN 1.184 nan 8.250 nan 0.000 0.497 179 G N 1.378 110.178 108.800 -0.000 0.000 2.234 179 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 179 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 179 G C 0.333 175.233 174.900 -0.000 0.000 0.987 179 G CA 0.699 45.799 45.100 0.000 0.000 0.625 179 G HN 0.787 nan 8.290 nan 0.000 0.532 180 S N -0.208 115.492 115.700 -0.001 0.000 2.562 180 S HA 0.500 4.970 4.470 0.000 0.000 0.246 180 S C 1.046 175.645 174.600 -0.002 0.000 1.056 180 S CA 0.659 58.858 58.200 -0.002 0.000 1.042 180 S CB 0.752 63.950 63.200 -0.003 0.000 0.822 180 S HN 0.333 nan 8.310 nan 0.000 0.465 181 E N 2.242 122.441 120.200 -0.001 0.000 2.208 181 E HA 0.036 4.386 4.350 0.000 0.000 0.193 181 E C 1.058 177.658 176.600 -0.001 0.000 0.988 181 E CA 0.868 57.268 56.400 -0.001 0.000 0.828 181 E CB -0.044 29.656 29.700 -0.001 0.000 0.763 181 E HN 0.621 nan 8.360 nan 0.000 0.478 182 K N -0.299 120.101 120.400 -0.000 0.000 2.537 182 K HA 0.176 4.496 4.320 0.000 0.000 0.206 182 K C 0.804 177.404 176.600 0.000 0.000 1.041 182 K CA 0.515 56.802 56.287 0.000 0.000 1.090 182 K CB 1.075 33.575 32.500 0.000 0.000 0.833 182 K HN 0.128 nan 8.250 nan 0.000 0.493 183 T N -2.521 112.033 114.554 -0.000 0.000 3.098 183 T HA 0.109 4.459 4.350 0.000 0.000 0.246 183 T C 0.877 175.577 174.700 -0.001 0.000 0.983 183 T CA -0.287 61.812 62.100 -0.000 0.000 1.094 183 T CB 0.131 68.998 68.868 -0.001 0.000 1.035 183 T HN 0.016 nan 8.240 nan 0.000 0.456 184 R N 2.861 123.360 120.500 -0.002 0.000 2.410 184 R HA 0.364 4.704 4.340 0.000 0.000 0.288 184 R C -1.703 174.596 176.300 -0.002 0.000 1.051 184 R CA -1.757 54.341 56.100 -0.003 0.000 1.021 184 R CB 1.024 31.321 30.300 -0.005 0.000 1.032 184 R HN 0.137 nan 8.270 nan 0.000 0.481 185 P HA 0.030 nan 4.420 nan 0.000 0.240 185 P C -0.896 176.404 177.300 -0.001 0.000 1.190 185 P CA 0.402 63.501 63.100 -0.003 0.000 0.781 185 P CB 0.527 32.225 31.700 -0.002 0.000 0.931 186 S N -1.851 113.850 115.700 0.001 0.000 2.543 186 S HA 0.297 4.767 4.470 0.000 0.000 0.274 186 S C 0.518 175.120 174.600 0.003 0.000 1.149 186 S CA -0.816 57.386 58.200 0.003 0.000 0.866 186 S CB 0.549 63.752 63.200 0.005 0.000 1.111 186 S HN -0.152 nan 8.310 nan 0.000 0.457 187 L N 1.357 122.583 121.223 0.005 0.000 2.046 187 L HA -0.033 4.307 4.340 0.000 0.000 0.208 187 L C 2.990 179.862 176.870 0.005 0.000 1.077 187 L CA 1.639 56.481 54.840 0.004 0.000 0.747 187 L CB -0.420 41.643 42.059 0.005 0.000 0.896 187 L HN 0.853 nan 8.230 nan 0.000 0.432 188 R N 0.232 120.735 120.500 0.006 0.000 2.080 188 R HA -0.195 4.145 4.340 0.000 0.000 0.236 188 R C 2.559 178.862 176.300 0.005 0.000 1.137 188 R CA 1.912 58.016 56.100 0.006 0.000 0.943 188 R CB -0.268 30.037 30.300 0.008 0.000 0.846 188 R HN 0.453 nan 8.270 nan 0.000 0.431 189 S N 0.068 115.770 115.700 0.004 0.000 2.500 189 S HA -0.047 4.423 4.470 0.000 0.000 0.239 189 S C 0.984 175.585 174.600 0.002 0.000 0.989 189 S CA 0.923 59.125 58.200 0.003 0.000 0.951 189 S CB -0.123 63.078 63.200 0.003 0.000 0.759 189 S HN 0.340 nan 8.310 nan 0.000 0.523 190 N N 1.220 119.921 118.700 0.002 0.000 2.279 190 N HA 0.232 4.972 4.740 0.000 0.000 0.226 190 N C 1.053 176.564 175.510 0.001 0.000 1.126 190 N CA 0.612 53.663 53.050 0.001 0.000 0.846 190 N CB 0.432 38.919 38.487 0.001 0.000 1.050 190 N HN 0.652 nan 8.380 nan 0.000 0.502 191 G N 0.687 109.488 108.800 0.002 0.000 2.155 191 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 191 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 191 G C 0.686 175.587 174.900 0.002 0.000 0.983 191 G CA 0.460 45.561 45.100 0.002 0.000 0.676 191 G HN 0.688 nan 8.290 nan 0.000 0.528 192 G N -0.657 108.144 108.800 0.003 0.000 2.359 192 G HA2 -0.187 3.773 3.960 0.000 0.000 0.298 192 G HA3 -0.187 3.773 3.960 0.000 0.000 0.298 192 G C 0.480 175.381 174.900 0.002 0.000 1.030 192 G CA 1.154 46.256 45.100 0.003 0.000 1.149 192 G HN 1.082 nan 8.290 nan 0.000 0.512 193 K N -0.327 120.074 120.400 0.002 0.000 2.447 193 K HA 0.288 4.608 4.320 0.000 0.000 0.205 193 K C 1.639 178.240 176.600 0.002 0.000 1.059 193 K CA 0.071 56.358 56.287 0.001 0.000 1.065 193 K CB 1.100 33.600 32.500 0.001 0.000 0.885 193 K HN 0.477 nan 8.250 nan 0.000 0.545 194 G N 0.000 108.801 108.800 0.002 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.101 45.100 0.002 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925