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 3ccr_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 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 R N 0.556 121.085 120.500 0.047 0.000 2.643 2 R HA 0.426 4.766 4.340 0.000 0.000 0.270 2 R C 0.489 176.843 176.300 0.089 0.000 1.061 2 R CA 0.674 56.804 56.100 0.050 0.000 1.107 2 R CB 0.555 30.882 30.300 0.045 0.000 0.999 2 R HN 0.874 nan 8.270 nan 0.000 0.460 3 S N 0.736 116.473 115.700 0.061 0.000 2.672 3 S HA 0.335 4.805 4.470 0.000 0.000 0.276 3 S C 1.040 175.699 174.600 0.100 0.000 1.207 3 S CA -0.428 57.771 58.200 -0.002 0.000 1.002 3 S CB 1.876 65.040 63.200 -0.059 0.000 0.998 3 S HN 0.672 nan 8.310 nan 0.000 0.542 4 A N 0.524 123.289 122.820 -0.090 0.000 2.019 4 A HA 0.040 4.360 4.320 0.000 0.000 0.219 4 A C 1.702 179.394 177.584 0.179 0.000 1.164 4 A CA 0.970 53.019 52.037 0.018 0.000 0.644 4 A CB -1.242 17.673 19.000 -0.142 0.000 0.805 4 A HN 0.916 nan 8.150 nan 0.000 0.449 5 Y N 0.937 121.319 120.300 0.137 0.000 2.145 5 Y HA -0.248 4.302 4.550 0.000 0.000 0.286 5 Y C 3.120 179.074 175.900 0.091 0.000 1.145 5 Y CA 1.082 59.238 58.100 0.093 0.000 1.148 5 Y CB -0.352 38.140 38.460 0.054 0.000 0.981 5 Y HN 0.504 nan 8.280 nan 0.000 0.507 6 S N -0.313 115.516 115.700 0.215 0.000 2.440 6 S HA -0.266 4.205 4.470 0.000 0.000 0.240 6 S C 1.482 176.059 174.600 -0.038 0.000 1.014 6 S CA 1.359 59.585 58.200 0.042 0.000 0.980 6 S CB -1.011 62.145 63.200 -0.073 0.000 0.775 6 S HN 0.481 nan 8.310 nan 0.000 0.499 7 Y N 1.512 121.860 120.300 0.080 0.000 2.286 7 Y HA 0.240 4.790 4.550 0.000 0.000 0.293 7 Y C 2.313 178.273 175.900 0.099 0.000 1.124 7 Y CA 0.698 58.839 58.100 0.068 0.000 1.178 7 Y CB -0.349 38.138 38.460 0.046 0.000 1.010 7 Y HN 0.240 nan 8.280 nan 0.000 0.536 8 I N -0.226 120.510 120.570 0.278 0.000 2.179 8 I HA -0.305 3.865 4.170 0.000 0.000 0.242 8 I C 2.612 178.888 176.117 0.264 0.000 1.088 8 I CA 1.490 62.944 61.300 0.256 0.000 1.357 8 I CB -0.425 37.702 38.000 0.212 0.000 1.051 8 I HN 0.105 nan 8.210 nan 0.000 0.409 9 R N 1.145 121.749 120.500 0.173 0.000 2.073 9 R HA -0.224 4.116 4.340 0.000 0.000 0.234 9 R C 2.107 178.490 176.300 0.138 0.000 1.134 9 R CA 1.965 58.145 56.100 0.133 0.000 0.952 9 R CB -0.359 29.979 30.300 0.064 0.000 0.850 9 R HN 0.337 nan 8.270 nan 0.000 0.433 10 D N -0.284 120.161 120.400 0.076 0.000 2.182 10 D HA -0.156 4.484 4.640 0.000 0.000 0.201 10 D C 1.564 177.896 176.300 0.054 0.000 0.986 10 D CA 1.351 55.371 54.000 0.033 0.000 0.847 10 D CB 0.130 40.902 40.800 -0.048 0.000 0.942 10 D HN 0.456 nan 8.370 nan 0.000 0.467 11 A N -0.027 122.844 122.820 0.084 0.000 1.898 11 A HA -0.152 4.168 4.320 0.000 0.000 0.216 11 A C 1.681 179.213 177.584 -0.086 0.000 1.181 11 A CA 0.678 52.712 52.037 -0.005 0.000 0.620 11 A CB -1.127 17.865 19.000 -0.012 0.000 0.819 11 A HN 0.303 nan 8.150 nan 0.000 0.442 12 W N 0.548 121.858 121.300 0.017 0.000 3.096 12 W HA 0.130 4.790 4.660 0.000 0.000 0.241 12 W C 1.707 178.238 176.519 0.020 0.000 1.316 12 W CA 0.680 58.038 57.345 0.020 0.000 1.520 12 W CB 0.109 29.578 29.460 0.016 0.000 1.128 12 W HN 0.298 nan 8.180 nan 0.000 0.707 13 K N -0.056 120.422 120.400 0.130 0.000 2.305 13 K HA 0.014 4.334 4.320 0.000 0.000 0.199 13 K C 0.319 176.944 176.600 0.042 0.000 1.047 13 K CA 0.685 57.024 56.287 0.087 0.000 0.976 13 K CB 0.050 32.582 32.500 0.054 0.000 0.765 13 K HN -0.009 nan 8.250 nan 0.000 0.474 14 N N 0.803 119.497 118.700 -0.010 0.000 2.726 14 N HA 0.082 4.822 4.740 0.000 0.000 0.253 14 N C -2.499 172.936 175.510 -0.123 0.000 1.530 14 N CA -0.747 52.277 53.050 -0.042 0.000 0.772 14 N CB 1.482 39.947 38.487 -0.038 0.000 1.220 14 N HN -0.033 nan 8.380 nan 0.000 0.508 15 P HA -0.024 nan 4.420 nan 0.000 0.242 15 P C 0.857 178.015 177.300 -0.236 0.000 1.198 15 P CA 0.740 63.632 63.100 -0.347 0.000 0.756 15 P CB 0.001 31.516 31.700 -0.308 0.000 0.911 16 G N -1.046 107.674 108.800 -0.134 0.000 3.735 16 G HA2 0.104 4.064 3.960 0.000 0.000 0.283 16 G HA3 0.104 4.064 3.960 0.000 0.000 0.283 16 G C -0.472 174.377 174.900 -0.084 0.000 1.007 16 G CA -0.120 44.926 45.100 -0.090 0.000 0.821 16 G HN 0.092 nan 8.290 nan 0.000 0.505 17 D N 0.147 120.485 120.400 -0.104 0.000 2.498 17 D HA 0.529 5.169 4.640 0.000 0.000 0.247 17 D C 0.993 177.237 176.300 -0.095 0.000 1.070 17 D CA 0.666 54.616 54.000 -0.084 0.000 0.842 17 D CB 1.987 42.748 40.800 -0.066 0.000 1.361 17 D HN 0.299 nan 8.370 nan 0.000 0.484 18 G N 1.915 110.666 108.800 -0.081 0.000 2.574 18 G HA2 -0.378 3.582 3.960 0.000 0.000 0.286 18 G HA3 -0.378 3.582 3.960 0.000 0.000 0.286 18 G C 0.978 175.825 174.900 -0.089 0.000 1.212 18 G CA 0.500 45.554 45.100 -0.077 0.000 0.979 18 G HN 0.545 nan 8.290 nan 0.000 0.557 19 Q N -0.844 118.910 119.800 -0.077 0.000 2.096 19 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 19 Q C 2.806 178.746 176.000 -0.100 0.000 0.982 19 Q CA 1.818 57.575 55.803 -0.075 0.000 0.850 19 Q CB -0.201 28.506 28.738 -0.050 0.000 0.901 19 Q HN 0.511 nan 8.270 nan 0.000 0.422 20 L N 0.593 121.729 121.223 -0.144 0.000 2.083 20 L HA -0.100 4.240 4.340 0.000 0.000 0.209 20 L C 2.134 178.871 176.870 -0.222 0.000 1.083 20 L CA 1.905 56.605 54.840 -0.234 0.000 0.752 20 L CB -0.744 41.074 42.059 -0.402 0.000 0.899 20 L HN 0.115 nan 8.230 nan 0.000 0.433 21 A N -1.020 121.698 122.820 -0.171 0.000 1.933 21 A HA -0.253 4.067 4.320 0.000 0.000 0.218 21 A C 2.346 179.887 177.584 -0.072 0.000 1.175 21 A CA 1.815 53.778 52.037 -0.123 0.000 0.628 21 A CB -0.588 18.349 19.000 -0.104 0.000 0.814 21 A HN 0.608 nan 8.150 nan 0.000 0.444 22 E N -0.504 119.646 120.200 -0.084 0.000 2.112 22 E HA -0.044 4.306 4.350 0.000 0.000 0.190 22 E C 1.947 178.552 176.600 0.009 0.000 0.979 22 E CA 0.441 56.806 56.400 -0.058 0.000 0.814 22 E CB -0.133 29.511 29.700 -0.094 0.000 0.762 22 E HN 0.601 nan 8.360 nan 0.000 0.460 23 L N 0.812 122.004 121.223 -0.051 0.000 2.046 23 L HA -0.232 4.108 4.340 0.000 0.000 0.208 23 L C 2.673 179.470 176.870 -0.122 0.000 1.077 23 L CA 1.088 55.887 54.840 -0.069 0.000 0.747 23 L CB -0.185 41.824 42.059 -0.083 0.000 0.896 23 L HN 0.224 nan 8.230 nan 0.000 0.432 24 Q N -1.264 118.449 119.800 -0.145 0.000 2.084 24 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 24 Q C 1.809 177.715 176.000 -0.156 0.000 0.978 24 Q CA 1.802 57.474 55.803 -0.218 0.000 0.844 24 Q CB -0.586 28.049 28.738 -0.173 0.000 0.898 24 Q HN 0.596 nan 8.270 nan 0.000 0.426 25 W N 1.915 123.097 121.300 -0.197 0.000 2.321 25 W HA -0.252 4.408 4.660 0.000 0.000 0.306 25 W C 2.067 178.489 176.519 -0.163 0.000 1.217 25 W CA 2.038 59.296 57.345 -0.144 0.000 1.257 25 W CB 0.006 29.404 29.460 -0.104 0.000 1.145 25 W HN 0.232 nan 8.180 nan 0.000 0.509 26 Q N -0.463 119.388 119.800 0.085 0.000 2.020 26 Q HA -0.138 4.202 4.340 0.000 0.000 0.198 26 Q C 2.349 178.181 176.000 -0.280 0.000 0.974 26 Q CA 1.543 57.306 55.803 -0.067 0.000 0.829 26 Q CB -0.470 28.306 28.738 0.063 0.000 0.894 26 Q HN 0.254 nan 8.270 nan 0.000 0.433 27 R N 0.856 121.123 120.500 -0.389 0.000 2.103 27 R HA -0.217 4.123 4.340 0.000 0.000 0.234 27 R C 2.324 178.107 176.300 -0.862 0.000 1.132 27 R CA 1.898 57.577 56.100 -0.702 0.000 0.925 27 R CB -0.388 29.248 30.300 -1.107 0.000 0.842 27 R HN 0.358 nan 8.270 nan 0.000 0.430 28 Q N 0.417 119.692 119.800 -0.874 0.000 2.242 28 Q HA -0.284 4.056 4.340 0.000 0.000 0.211 28 Q C 2.152 177.994 176.000 -0.264 0.000 0.992 28 Q CA 1.726 57.178 55.803 -0.584 0.000 0.889 28 Q CB -0.155 28.365 28.738 -0.364 0.000 0.913 28 Q HN 0.503 nan 8.270 nan 0.000 0.422 29 Q N 0.211 119.823 119.800 -0.313 0.000 2.124 29 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 29 Q C 1.681 177.626 176.000 -0.091 0.000 0.977 29 Q CA 1.226 56.897 55.803 -0.221 0.000 0.850 29 Q CB 0.074 28.618 28.738 -0.324 0.000 0.901 29 Q HN 0.459 nan 8.270 nan 0.000 0.429 30 E N -0.670 119.479 120.200 -0.085 0.000 2.122 30 E HA -0.124 4.226 4.350 0.000 0.000 0.190 30 E C 1.574 178.274 176.600 0.167 0.000 0.977 30 E CA 0.355 56.774 56.400 0.032 0.000 0.820 30 E CB 0.048 29.772 29.700 0.039 0.000 0.770 30 E HN 0.381 nan 8.360 nan 0.000 0.462 31 W N 1.522 122.718 121.300 -0.173 0.000 2.342 31 W HA -0.092 4.568 4.660 0.000 0.000 0.297 31 W C 1.909 178.468 176.519 0.067 0.000 1.213 31 W CA 0.718 57.931 57.345 -0.221 0.000 1.251 31 W CB -0.496 28.513 29.460 -0.752 0.000 1.136 31 W HN 0.018 nan 8.180 nan 0.000 0.526 32 R N -0.125 120.578 120.500 0.339 0.000 2.280 32 R HA -0.072 4.268 4.340 0.000 0.000 0.207 32 R C 1.018 177.439 176.300 0.200 0.000 1.043 32 R CA 0.837 57.142 56.100 0.343 0.000 1.006 32 R CB -0.280 30.160 30.300 0.234 0.000 0.885 32 R HN 0.083 nan 8.270 nan 0.000 0.467 33 N N 0.381 119.173 118.700 0.153 0.000 2.205 33 N HA 0.048 4.788 4.740 0.000 0.000 0.201 33 N C -0.412 175.155 175.510 0.096 0.000 1.128 33 N CA 0.285 53.395 53.050 0.099 0.000 0.867 33 N CB 0.649 39.175 38.487 0.064 0.000 0.996 33 N HN 0.279 nan 8.380 nan 0.000 0.503 34 E N -0.336 119.940 120.200 0.127 0.000 2.250 34 E HA 0.467 4.817 4.350 0.000 0.000 0.265 34 E C 0.653 177.307 176.600 0.091 0.000 1.033 34 E CA -0.823 55.631 56.400 0.091 0.000 0.888 34 E CB 1.270 31.007 29.700 0.063 0.000 1.151 34 E HN 0.067 nan 8.360 nan 0.000 0.412 35 G N -0.003 108.829 108.800 0.055 0.000 2.590 35 G HA2 0.148 4.108 3.960 0.000 0.000 0.276 35 G HA3 0.148 4.108 3.960 0.000 0.000 0.276 35 G C 0.727 175.658 174.900 0.051 0.000 1.337 35 G CA 0.329 45.455 45.100 0.043 0.000 1.030 35 G HN 0.534 nan 8.290 nan 0.000 0.534 36 A N -1.804 121.032 122.820 0.027 0.000 1.930 36 A HA 0.354 4.674 4.320 0.000 0.000 0.215 36 A C 0.764 178.363 177.584 0.025 0.000 1.176 36 A CA 1.155 53.203 52.037 0.019 0.000 0.632 36 A CB -0.003 18.997 19.000 0.001 0.000 0.819 36 A HN 0.664 nan 8.150 nan 0.000 0.445 37 V N 1.677 121.605 119.914 0.023 0.000 2.419 37 V HA 0.339 4.459 4.120 0.000 0.000 0.287 37 V C -1.454 174.668 176.094 0.047 0.000 1.017 37 V CA -0.722 61.605 62.300 0.044 0.000 0.844 37 V CB 1.495 33.349 31.823 0.052 0.000 1.011 37 V HN 0.326 nan 8.190 nan 0.000 0.429 38 E N 3.743 123.964 120.200 0.036 0.000 2.145 38 E HA 0.341 4.691 4.350 0.000 0.000 0.262 38 E C -0.197 176.431 176.600 0.046 0.000 0.883 38 E CA -0.680 55.737 56.400 0.028 0.000 0.748 38 E CB 2.242 31.925 29.700 -0.028 0.000 1.140 38 E HN 0.568 nan 8.360 nan 0.000 0.417 39 R N 3.914 124.488 120.500 0.122 0.000 2.489 39 R HA 0.180 4.520 4.340 0.000 0.000 0.287 39 R C 0.264 176.583 176.300 0.032 0.000 1.053 39 R CA 0.005 56.171 56.100 0.110 0.000 1.036 39 R CB 0.094 30.512 30.300 0.196 0.000 0.966 39 R HN 0.555 nan 8.270 nan 0.000 0.432 40 I N 0.345 120.909 120.570 -0.010 0.000 2.562 40 I HA 0.326 4.496 4.170 0.000 0.000 0.301 40 I C 0.619 176.737 176.117 0.002 0.000 1.003 40 I CA -0.847 60.447 61.300 -0.010 0.000 1.127 40 I CB 2.128 40.105 38.000 -0.038 0.000 1.304 40 I HN 0.702 nan 8.210 nan 0.000 0.446 41 E N 2.744 122.957 120.200 0.021 0.000 2.072 41 E HA 0.039 4.389 4.350 0.000 0.000 0.190 41 E C 0.135 176.757 176.600 0.037 0.000 0.982 41 E CA 0.813 57.232 56.400 0.032 0.000 0.803 41 E CB 0.486 30.209 29.700 0.039 0.000 0.755 41 E HN 0.498 nan 8.360 nan 0.000 0.453 42 R N 0.678 121.193 120.500 0.025 0.000 2.621 42 R HA 0.380 4.720 4.340 0.000 0.000 0.292 42 R C -2.671 173.606 176.300 -0.038 0.000 0.969 42 R CA -2.435 53.670 56.100 0.009 0.000 0.887 42 R CB 1.260 31.582 30.300 0.037 0.000 1.180 42 R HN 0.011 nan 8.270 nan 0.000 0.450 43 P HA 0.062 nan 4.420 nan 0.000 0.265 43 P C 0.454 177.727 177.300 -0.046 0.000 1.193 43 P CA 0.244 63.261 63.100 -0.138 0.000 0.765 43 P CB 0.657 32.129 31.700 -0.380 0.000 0.823 44 T N 2.163 116.739 114.554 0.036 0.000 2.951 44 T HA -0.049 4.301 4.350 0.000 0.000 0.268 44 T C 0.662 175.323 174.700 -0.066 0.000 1.073 44 T CA 1.180 63.322 62.100 0.070 0.000 1.134 44 T CB -0.145 68.837 68.868 0.190 0.000 0.884 44 T HN 0.352 nan 8.240 nan 0.000 0.479 45 R N 1.076 121.422 120.500 -0.256 0.000 2.477 45 R HA 0.401 4.741 4.340 0.000 0.000 0.285 45 R C 0.785 176.820 176.300 -0.441 0.000 1.415 45 R CA -0.216 55.593 56.100 -0.485 0.000 1.446 45 R CB 0.406 30.141 30.300 -0.942 0.000 1.110 45 R HN 0.185 nan 8.270 nan 0.000 0.590 46 L N 1.969 123.046 121.223 -0.243 0.000 2.043 46 L HA -0.291 4.049 4.340 0.000 0.000 0.212 46 L C 2.001 178.688 176.870 -0.305 0.000 1.075 46 L CA 2.011 56.708 54.840 -0.238 0.000 0.752 46 L CB -0.095 41.918 42.059 -0.077 0.000 0.891 46 L HN 0.674 nan 8.230 nan 0.000 0.432 47 D N -0.337 119.912 120.400 -0.253 0.000 2.084 47 D HA -0.313 4.327 4.640 0.000 0.000 0.194 47 D C 1.985 178.123 176.300 -0.271 0.000 0.990 47 D CA 1.461 55.308 54.000 -0.255 0.000 0.826 47 D CB -0.257 40.499 40.800 -0.074 0.000 0.971 47 D HN 0.140 nan 8.370 nan 0.000 0.453 48 K N 1.327 121.515 120.400 -0.354 0.000 2.057 48 K HA -0.035 4.285 4.320 0.000 0.000 0.207 48 K C 2.208 178.594 176.600 -0.357 0.000 1.049 48 K CA 1.706 57.752 56.287 -0.402 0.000 0.931 48 K CB -0.646 31.444 32.500 -0.683 0.000 0.714 48 K HN 0.187 nan 8.250 nan 0.000 0.440 49 A N 1.144 123.700 122.820 -0.441 0.000 1.841 49 A HA -0.219 4.101 4.320 0.000 0.000 0.216 49 A C 2.157 179.734 177.584 -0.011 0.000 1.199 49 A CA 2.051 53.962 52.037 -0.211 0.000 0.621 49 A CB -0.694 18.039 19.000 -0.446 0.000 0.835 49 A HN 0.381 nan 8.150 nan 0.000 0.445 50 R N -0.675 119.812 120.500 -0.022 0.000 2.103 50 R HA -0.144 4.196 4.340 0.000 0.000 0.242 50 R C 2.661 178.946 176.300 -0.024 0.000 1.142 50 R CA 1.578 57.692 56.100 0.024 0.000 0.960 50 R CB -0.615 29.585 30.300 -0.166 0.000 0.858 50 R HN 0.574 nan 8.270 nan 0.000 0.439 51 S N 0.814 116.465 115.700 -0.081 0.000 2.370 51 S HA -0.200 4.270 4.470 0.000 0.000 0.226 51 S C 1.844 176.439 174.600 -0.008 0.000 1.033 51 S CA 1.367 59.537 58.200 -0.050 0.000 1.011 51 S CB -0.019 63.137 63.200 -0.074 0.000 0.852 51 S HN 0.355 nan 8.310 nan 0.000 0.457 52 Q N -0.708 119.094 119.800 0.004 0.000 2.488 52 Q HA 0.142 4.482 4.340 0.000 0.000 0.211 52 Q C 1.350 177.402 176.000 0.087 0.000 0.967 52 Q CA 0.625 56.458 55.803 0.051 0.000 0.926 52 Q CB 0.128 28.915 28.738 0.081 0.000 0.992 52 Q HN 0.766 nan 8.270 nan 0.000 0.506 53 G N -0.057 108.797 108.800 0.089 0.000 2.227 53 G HA2 -0.265 3.695 3.960 0.000 0.000 0.168 53 G HA3 -0.265 3.695 3.960 0.000 0.000 0.168 53 G C -0.325 174.634 174.900 0.098 0.000 1.006 53 G CA -0.306 44.855 45.100 0.101 0.000 0.684 53 G HN 0.380 nan 8.290 nan 0.000 0.489 54 Y N 2.353 122.643 120.300 -0.017 0.000 2.497 54 Y HA 0.564 5.114 4.550 0.000 0.000 0.334 54 Y C 0.320 176.193 175.900 -0.046 0.000 1.199 54 Y CA 0.430 58.510 58.100 -0.034 0.000 1.425 54 Y CB 0.577 39.017 38.460 -0.034 0.000 1.291 54 Y HN 0.123 nan 8.280 nan 0.000 0.562 55 K N 3.931 123.836 120.400 -0.825 0.000 2.469 55 K HA 0.670 4.990 4.320 0.000 0.000 0.254 55 K C -1.375 174.664 176.600 -0.935 0.000 0.939 55 K CA -1.054 54.823 56.287 -0.684 0.000 0.812 55 K CB 1.997 34.302 32.500 -0.326 0.000 1.301 55 K HN 0.702 nan 8.250 nan 0.000 0.433 56 A N 3.088 125.568 122.820 -0.567 0.000 2.922 56 A HA 0.222 4.542 4.320 0.000 0.000 0.298 56 A C -0.274 177.178 177.584 -0.220 0.000 1.588 56 A CA 0.328 52.166 52.037 -0.333 0.000 1.288 56 A CB -0.298 18.627 19.000 -0.125 0.000 1.130 56 A HN 0.652 nan 8.150 nan 0.000 0.557 57 K N 0.561 120.819 120.400 -0.237 0.000 2.250 57 K HA 0.434 4.754 4.320 0.000 0.000 0.261 57 K C -0.879 175.607 176.600 -0.191 0.000 1.047 57 K CA -0.697 55.476 56.287 -0.190 0.000 0.884 57 K CB 1.313 33.691 32.500 -0.205 0.000 1.476 57 K HN 0.644 nan 8.250 nan 0.000 0.445 58 Q N -0.265 119.385 119.800 -0.249 0.000 2.303 58 Q HA 0.384 4.724 4.340 0.000 0.000 0.257 58 Q C 0.155 175.878 176.000 -0.462 0.000 0.941 58 Q CA 0.383 55.977 55.803 -0.350 0.000 0.931 58 Q CB 1.565 30.014 28.738 -0.481 0.000 1.215 58 Q HN 0.917 nan 8.270 nan 0.000 0.437 59 G N 1.349 109.976 108.800 -0.288 0.000 2.253 59 G HA2 -0.221 3.739 3.960 0.000 0.000 0.209 59 G HA3 -0.221 3.739 3.960 0.000 0.000 0.209 59 G C -0.048 174.769 174.900 -0.139 0.000 0.997 59 G CA -0.374 44.611 45.100 -0.191 0.000 0.640 59 G HN 0.473 nan 8.290 nan 0.000 0.496 60 V N 2.317 122.143 119.914 -0.147 0.000 2.368 60 V HA 0.628 4.748 4.120 0.000 0.000 0.266 60 V C 0.286 176.345 176.094 -0.059 0.000 1.045 60 V CA -0.226 62.008 62.300 -0.109 0.000 0.899 60 V CB 0.961 32.694 31.823 -0.149 0.000 1.006 60 V HN 0.297 nan 8.190 nan 0.000 0.470 61 I N 5.186 125.698 120.570 -0.097 0.000 2.648 61 I HA 0.585 4.755 4.170 0.000 0.000 0.304 61 I C -0.119 175.910 176.117 -0.146 0.000 1.009 61 I CA -0.328 60.887 61.300 -0.143 0.000 1.114 61 I CB 2.187 40.004 38.000 -0.304 0.000 1.293 61 I HN 0.274 nan 8.210 nan 0.000 0.449 62 V N 3.769 123.599 119.914 -0.141 0.000 2.709 62 V HA 0.927 5.047 4.120 0.000 0.000 0.308 62 V C -0.561 175.425 176.094 -0.180 0.000 1.062 62 V CA -0.652 61.558 62.300 -0.151 0.000 0.901 62 V CB 1.629 33.386 31.823 -0.110 0.000 1.003 62 V HN 0.862 nan 8.190 nan 0.000 0.425 63 A N 4.070 126.775 122.820 -0.192 0.000 2.520 63 A HA 0.823 5.144 4.320 0.000 0.000 0.298 63 A C -0.810 176.699 177.584 -0.125 0.000 1.051 63 A CA -0.776 51.194 52.037 -0.111 0.000 0.690 63 A CB 1.741 20.723 19.000 -0.029 0.000 1.281 63 A HN 0.800 nan 8.150 nan 0.000 0.402 64 R N 1.809 122.234 120.500 -0.125 0.000 2.265 64 R HA 0.624 4.964 4.340 0.000 0.000 0.319 64 R C -1.519 174.746 176.300 -0.058 0.000 1.006 64 R CA -0.208 55.789 56.100 -0.171 0.000 0.880 64 R CB 0.994 31.084 30.300 -0.351 0.000 1.077 64 R HN 0.489 nan 8.270 nan 0.000 0.454 65 V N 3.744 123.652 119.914 -0.008 0.000 2.495 65 V HA 0.315 4.435 4.120 0.000 0.000 0.298 65 V C -0.356 175.769 176.094 0.050 0.000 1.031 65 V CA -0.725 61.595 62.300 0.033 0.000 0.871 65 V CB 1.729 33.565 31.823 0.022 0.000 0.988 65 V HN 0.927 nan 8.190 nan 0.000 0.432 66 S N 4.278 119.973 115.700 -0.009 0.000 2.456 66 S HA 0.801 5.271 4.470 0.000 0.000 0.316 66 S C -0.833 173.644 174.600 -0.205 0.000 1.089 66 S CA -0.615 57.426 58.200 -0.265 0.000 1.101 66 S CB 1.549 64.491 63.200 -0.431 0.000 0.995 66 S HN 0.407 nan 8.310 nan 0.000 0.468 67 V N 4.430 124.216 119.914 -0.213 0.000 2.667 67 V HA 0.598 4.718 4.120 0.000 0.000 0.308 67 V C 0.615 176.607 176.094 -0.170 0.000 1.048 67 V CA -1.140 61.081 62.300 -0.131 0.000 0.928 67 V CB 1.648 33.438 31.823 -0.055 0.000 1.004 67 V HN 1.068 nan 8.190 nan 0.000 0.444 68 R N 3.481 123.911 120.500 -0.117 0.000 2.827 68 R HA 0.252 4.592 4.340 0.000 0.000 0.269 68 R C -0.463 175.784 176.300 -0.088 0.000 1.048 68 R CA 0.019 56.055 56.100 -0.106 0.000 1.173 68 R CB 0.238 30.498 30.300 -0.066 0.000 1.070 68 R HN 0.714 nan 8.270 nan 0.000 0.498 69 K N -0.648 119.706 120.400 -0.077 0.000 2.267 69 K HA 0.584 4.904 4.320 0.000 0.000 0.236 69 K C -0.320 176.263 176.600 -0.029 0.000 1.030 69 K CA 0.211 56.467 56.287 -0.052 0.000 0.930 69 K CB 1.035 33.503 32.500 -0.054 0.000 1.182 69 K HN 0.942 nan 8.250 nan 0.000 0.474 70 G N -0.182 108.608 108.800 -0.016 0.000 2.422 70 G HA2 -0.179 3.781 3.960 0.000 0.000 0.607 70 G HA3 -0.179 3.781 3.960 0.000 0.000 0.607 70 G C 0.004 174.903 174.900 -0.002 0.000 1.270 70 G CA -0.148 44.947 45.100 -0.007 0.000 0.992 70 G HN 0.668 nan 8.290 nan 0.000 0.499 71 S N -0.067 115.634 115.700 0.001 0.000 2.907 71 S HA 0.768 5.238 4.470 0.000 0.000 0.166 71 S C 1.167 175.768 174.600 0.002 0.000 0.956 71 S CA 1.323 59.525 58.200 0.004 0.000 1.531 71 S CB -0.137 63.067 63.200 0.006 0.000 0.573 71 S HN 2.492 nan 8.310 nan 0.000 0.488 72 A N 0.553 123.375 122.820 0.003 0.000 2.290 72 A HA 0.753 5.073 4.320 0.000 0.000 0.310 72 A C -0.220 177.365 177.584 0.001 0.000 1.202 72 A CA -0.772 51.267 52.037 0.003 0.000 0.837 72 A CB 0.438 19.442 19.000 0.007 0.000 1.139 72 A HN 0.530 nan 8.150 nan 0.000 0.509 73 R N 1.174 121.674 120.500 -0.001 0.000 3.179 73 R HA 0.183 4.523 4.340 0.000 0.000 0.317 73 R C 0.099 176.398 176.300 -0.001 0.000 1.331 73 R CA 0.053 56.151 56.100 -0.003 0.000 1.184 73 R CB -0.021 30.275 30.300 -0.006 0.000 1.408 73 R HN 0.680 nan 8.270 nan 0.000 0.598 74 K N 0.569 120.970 120.400 0.002 0.000 2.143 74 K HA 0.246 4.566 4.320 0.000 0.000 0.272 74 K C 0.294 176.895 176.600 0.002 0.000 1.001 74 K CA -0.474 55.816 56.287 0.005 0.000 0.915 74 K CB 0.968 33.475 32.500 0.011 0.000 1.047 74 K HN 0.079 nan 8.250 nan 0.000 0.458 75 R N 1.913 122.413 120.500 -0.000 0.000 0.912 75 R HA 0.099 4.439 4.340 0.000 0.000 0.066 75 R C 0.274 176.567 176.300 -0.013 0.000 0.470 75 R CA 0.496 56.590 56.100 -0.011 0.000 2.088 75 R CB -0.042 30.249 30.300 -0.014 0.000 0.483 75 R HN 0.570 nan 8.270 nan 0.000 0.789 76 R N 0.758 121.242 120.500 -0.027 0.000 3.513 76 R HA 0.005 4.345 4.340 0.000 0.000 0.243 76 R C -1.280 174.953 176.300 -0.112 0.000 1.033 76 R CA -0.596 55.472 56.100 -0.053 0.000 1.083 76 R CB 0.541 30.761 30.300 -0.134 0.000 1.246 76 R HN 0.782 nan 8.270 nan 0.000 0.526 77 H N 2.969 122.039 119.070 -0.001 0.000 3.134 77 H HA -0.054 4.502 4.556 0.000 0.000 0.326 77 H C -0.235 175.092 175.328 -0.001 0.000 1.017 77 H CA 0.478 56.525 56.048 -0.001 0.000 1.359 77 H CB 0.642 30.404 29.762 -0.001 0.000 1.300 77 H HN 0.518 nan 8.280 nan 0.000 0.596 78 K N 2.438 122.851 120.400 0.021 0.000 2.025 78 K HA 0.197 4.517 4.320 0.000 0.000 0.207 78 K C 0.528 177.145 176.600 0.029 0.000 1.049 78 K CA 1.617 57.893 56.287 -0.018 0.000 0.933 78 K CB 0.355 32.859 32.500 0.007 0.000 0.714 78 K HN 0.783 nan 8.250 nan 0.000 0.438 79 A N -0.794 122.106 122.820 0.133 0.000 2.520 79 A HA 0.639 4.959 4.320 0.000 0.000 0.298 79 A C -0.676 177.021 177.584 0.188 0.000 1.051 79 A CA -0.417 51.720 52.037 0.166 0.000 0.690 79 A CB 1.198 20.243 19.000 0.074 0.000 1.281 79 A HN 0.340 nan 8.150 nan 0.000 0.402 80 G N 0.447 109.333 108.800 0.144 0.000 3.276 80 G HA2 0.371 4.331 3.960 0.000 0.000 0.679 80 G HA3 0.371 4.331 3.960 0.000 0.000 0.679 80 G C -0.634 174.097 174.900 -0.282 0.000 0.911 80 G CA 0.297 45.378 45.100 -0.032 0.000 0.797 80 G HN 1.885 nan 8.290 nan 0.000 0.503 81 R N 0.394 120.660 120.500 -0.389 0.000 4.828 81 R HA 0.282 4.622 4.340 0.000 0.000 0.253 81 R C 0.402 176.528 176.300 -0.291 0.000 1.005 81 R CA -0.186 55.624 56.100 -0.484 0.000 1.405 81 R CB 0.385 30.031 30.300 -1.090 0.000 1.224 81 R HN 1.185 nan 8.270 nan 0.000 0.617 82 R N 1.506 121.911 120.500 -0.159 0.000 2.747 82 R HA 0.407 4.747 4.340 0.000 0.000 0.278 82 R C 0.575 176.838 176.300 -0.062 0.000 1.153 82 R CA -0.065 55.983 56.100 -0.087 0.000 1.206 82 R CB 0.146 30.412 30.300 -0.056 0.000 1.161 82 R HN 0.429 nan 8.270 nan 0.000 0.589 83 S N -0.342 115.339 115.700 -0.032 0.000 2.368 83 S HA -0.160 4.310 4.470 0.000 0.000 0.226 83 S C 1.639 176.233 174.600 -0.010 0.000 1.044 83 S CA 1.515 59.707 58.200 -0.013 0.000 1.062 83 S CB -0.161 63.034 63.200 -0.008 0.000 0.931 83 S HN 0.508 nan 8.310 nan 0.000 0.440 84 K N 0.188 120.579 120.400 -0.015 0.000 2.243 84 K HA 0.179 4.499 4.320 0.000 0.000 0.201 84 K C 2.113 178.704 176.600 -0.014 0.000 1.051 84 K CA 0.470 56.751 56.287 -0.010 0.000 0.970 84 K CB -0.135 32.359 32.500 -0.009 0.000 0.755 84 K HN 0.036 nan 8.250 nan 0.000 0.465 85 R N 1.266 121.748 120.500 -0.031 0.000 2.200 85 R HA 0.073 4.413 4.340 0.000 0.000 0.208 85 R C 0.374 176.649 176.300 -0.042 0.000 1.033 85 R CA 0.576 56.651 56.100 -0.042 0.000 1.000 85 R CB -0.057 30.204 30.300 -0.065 0.000 0.906 85 R HN 0.153 nan 8.270 nan 0.000 0.462 86 Q N 0.612 120.390 119.800 -0.037 0.000 2.546 86 Q HA 0.091 4.431 4.340 0.000 0.000 0.237 86 Q C -0.355 175.691 176.000 0.078 0.000 1.333 86 Q CA 0.347 56.171 55.803 0.035 0.000 0.877 86 Q CB 0.082 28.874 28.738 0.091 0.000 1.629 86 Q HN 0.263 nan 8.270 nan 0.000 0.549 87 G N 1.655 110.502 108.800 0.078 0.000 2.530 87 G HA2 0.324 4.284 3.960 0.000 0.000 0.313 87 G HA3 0.324 4.284 3.960 0.000 0.000 0.313 87 G C 0.589 175.528 174.900 0.066 0.000 0.971 87 G CA -0.433 44.702 45.100 0.058 0.000 1.237 87 G HN 0.368 nan 8.290 nan 0.000 0.446 88 V N 2.548 122.493 119.914 0.052 0.000 2.943 88 V HA 0.172 4.292 4.120 0.000 0.000 0.211 88 V C 2.209 178.314 176.094 0.018 0.000 1.187 88 V CA 1.274 63.594 62.300 0.033 0.000 1.278 88 V CB -0.561 31.277 31.823 0.026 0.000 1.008 88 V HN 0.475 nan 8.190 nan 0.000 0.509 89 T N -1.220 113.343 114.554 0.014 0.000 3.026 89 T HA 0.131 4.481 4.350 0.000 0.000 0.245 89 T C 1.732 176.438 174.700 0.010 0.000 1.004 89 T CA 0.027 62.132 62.100 0.009 0.000 1.069 89 T CB 0.062 68.933 68.868 0.005 0.000 1.005 89 T HN 0.185 nan 8.240 nan 0.000 0.472 90 R N 1.083 121.590 120.500 0.012 0.000 2.377 90 R HA 0.107 4.447 4.340 0.000 0.000 0.207 90 R C 0.460 176.766 176.300 0.011 0.000 1.075 90 R CA 0.374 56.481 56.100 0.011 0.000 1.035 90 R CB -0.619 29.688 30.300 0.012 0.000 0.857 90 R HN 0.482 nan 8.270 nan 0.000 0.475 91 I N -1.048 119.529 120.570 0.012 0.000 3.502 91 I HA 0.266 4.436 4.170 0.000 0.000 0.302 91 I C 0.831 176.953 176.117 0.010 0.000 1.170 91 I CA -0.825 60.482 61.300 0.011 0.000 0.953 91 I CB 1.059 39.066 38.000 0.013 0.000 1.475 91 I HN -0.117 nan 8.210 nan 0.000 0.657 92 T N -1.439 113.120 114.554 0.009 0.000 2.696 92 T HA 0.602 4.952 4.350 0.000 0.000 0.291 92 T C -0.484 174.221 174.700 0.007 0.000 1.095 92 T CA -1.208 60.897 62.100 0.008 0.000 1.026 92 T CB 1.691 70.564 68.868 0.009 0.000 1.390 92 T HN 0.549 nan 8.240 nan 0.000 0.513 93 R N -0.409 120.095 120.500 0.006 0.000 2.782 93 R HA 0.556 4.896 4.340 0.000 0.000 0.258 93 R C 0.838 177.141 176.300 0.005 0.000 1.055 93 R CA -1.065 55.038 56.100 0.006 0.000 1.065 93 R CB 1.270 31.573 30.300 0.005 0.000 1.172 93 R HN 0.602 nan 8.270 nan 0.000 0.510 94 R N 0.457 120.960 120.500 0.005 0.000 2.313 94 R HA 0.068 4.408 4.340 0.000 0.000 0.199 94 R C 0.119 176.420 176.300 0.001 0.000 0.958 94 R CA 0.677 56.780 56.100 0.004 0.000 1.047 94 R CB 0.124 30.427 30.300 0.006 0.000 0.955 94 R HN 0.212 nan 8.270 nan 0.000 0.481 95 K N 1.831 122.231 120.400 -0.001 0.000 2.270 95 K HA 0.095 4.415 4.320 0.000 0.000 0.255 95 K C -0.845 175.748 176.600 -0.012 0.000 0.936 95 K CA -0.757 55.526 56.287 -0.008 0.000 0.809 95 K CB 1.563 34.059 32.500 -0.008 0.000 1.131 95 K HN 0.011 nan 8.250 nan 0.000 0.427 96 D N 2.560 122.948 120.400 -0.021 0.000 2.329 96 D HA 0.060 4.700 4.640 0.000 0.000 0.246 96 D C 1.240 177.514 176.300 -0.042 0.000 1.111 96 D CA -0.399 53.590 54.000 -0.019 0.000 0.941 96 D CB 1.008 41.800 40.800 -0.013 0.000 1.169 96 D HN 0.399 nan 8.370 nan 0.000 0.441 97 I N 0.050 120.609 120.570 -0.017 0.000 2.248 97 I HA -0.358 3.812 4.170 0.000 0.000 0.248 97 I C 2.672 178.698 176.117 -0.151 0.000 1.107 97 I CA 1.487 62.778 61.300 -0.016 0.000 1.373 97 I CB -0.324 37.723 38.000 0.079 0.000 1.055 97 I HN 0.537 nan 8.210 nan 0.000 0.418 98 Q N 1.060 120.671 119.800 -0.316 0.000 2.084 98 Q HA -0.267 4.073 4.340 0.000 0.000 0.202 98 Q C 2.346 178.099 176.000 -0.411 0.000 0.978 98 Q CA 1.686 57.012 55.803 -0.795 0.000 0.844 98 Q CB -0.062 28.329 28.738 -0.579 0.000 0.898 98 Q HN 0.324 nan 8.270 nan 0.000 0.426 99 R N -0.731 119.637 120.500 -0.220 0.000 2.148 99 R HA -0.076 4.264 4.340 0.000 0.000 0.227 99 R C 2.059 178.287 176.300 -0.120 0.000 1.103 99 R CA 1.083 57.094 56.100 -0.148 0.000 0.983 99 R CB 0.062 30.306 30.300 -0.093 0.000 0.874 99 R HN 0.181 nan 8.270 nan 0.000 0.451 100 V N 0.272 120.125 119.914 -0.102 0.000 2.379 100 V HA -0.165 3.955 4.120 0.000 0.000 0.245 100 V C 2.306 178.362 176.094 -0.062 0.000 1.044 100 V CA 1.783 64.050 62.300 -0.056 0.000 1.036 100 V CB -0.530 31.271 31.823 -0.037 0.000 0.664 100 V HN 0.475 nan 8.190 nan 0.000 0.453 101 A N -0.141 122.617 122.820 -0.103 0.000 1.883 101 A HA -0.261 4.059 4.320 0.000 0.000 0.217 101 A C 2.165 179.699 177.584 -0.084 0.000 1.186 101 A CA 1.962 53.953 52.037 -0.078 0.000 0.624 101 A CB -0.517 18.430 19.000 -0.089 0.000 0.822 101 A HN 0.612 nan 8.150 nan 0.000 0.444 102 E N -0.353 119.765 120.200 -0.137 0.000 2.118 102 E HA -0.225 4.125 4.350 0.000 0.000 0.195 102 E C 2.017 178.528 176.600 -0.148 0.000 0.992 102 E CA 1.481 57.795 56.400 -0.143 0.000 0.804 102 E CB -0.181 29.416 29.700 -0.172 0.000 0.741 102 E HN 0.762 nan 8.360 nan 0.000 0.458 103 E N 0.473 120.591 120.200 -0.137 0.000 2.046 103 E HA -0.109 4.241 4.350 0.000 0.000 0.190 103 E C 2.160 178.800 176.600 0.065 0.000 0.982 103 E CA 0.449 56.780 56.400 -0.114 0.000 0.800 103 E CB -0.036 29.680 29.700 0.025 0.000 0.756 103 E HN 0.108 nan 8.360 nan 0.000 0.449 104 R N 0.565 121.098 120.500 0.055 0.000 2.139 104 R HA -0.167 4.173 4.340 0.000 0.000 0.243 104 R C 2.265 178.617 176.300 0.088 0.000 1.145 104 R CA 1.214 57.355 56.100 0.069 0.000 0.976 104 R CB -0.257 30.063 30.300 0.033 0.000 0.866 104 R HN 0.123 nan 8.270 nan 0.000 0.449 105 A N -0.072 122.799 122.820 0.086 0.000 1.840 105 A HA -0.155 4.165 4.320 0.000 0.000 0.214 105 A C 2.110 179.860 177.584 0.276 0.000 1.198 105 A CA 1.625 53.772 52.037 0.183 0.000 0.608 105 A CB -0.880 18.175 19.000 0.092 0.000 0.839 105 A HN 0.299 nan 8.150 nan 0.000 0.443 106 S N -0.832 114.951 115.700 0.138 0.000 2.420 106 S HA -0.204 4.266 4.470 0.000 0.000 0.237 106 S C 2.110 176.873 174.600 0.271 0.000 1.023 106 S CA 1.695 59.986 58.200 0.152 0.000 0.991 106 S CB -0.377 62.771 63.200 -0.086 0.000 0.792 106 S HN 0.559 nan 8.310 nan 0.000 0.488 107 R N -0.506 120.156 120.500 0.272 0.000 2.119 107 R HA 0.038 4.378 4.340 0.000 0.000 0.222 107 R C 2.281 178.616 176.300 0.058 0.000 1.088 107 R CA 1.543 57.766 56.100 0.206 0.000 0.984 107 R CB -0.513 29.891 30.300 0.174 0.000 0.884 107 R HN 0.346 nan 8.270 nan 0.000 0.447 108 T N 0.094 114.645 114.554 -0.004 0.000 2.915 108 T HA -0.052 4.298 4.350 0.000 0.000 0.269 108 T C 0.120 174.494 174.700 -0.543 0.000 1.071 108 T CA 1.037 62.963 62.100 -0.291 0.000 1.132 108 T CB 0.003 68.634 68.868 -0.395 0.000 0.878 108 T HN 0.027 nan 8.240 nan 0.000 0.479 109 F N 1.414 121.381 119.950 0.029 0.000 2.449 109 F HA 0.322 4.849 4.527 0.000 0.000 0.329 109 F C -1.657 174.165 175.800 0.037 0.000 1.245 109 F CA -2.619 55.394 58.000 0.022 0.000 1.193 109 F CB 1.248 40.252 39.000 0.008 0.000 1.425 109 F HN -0.081 nan 8.300 nan 0.000 0.544 110 P HA -0.257 nan 4.420 nan 0.000 0.217 110 P C 0.972 178.336 177.300 0.107 0.000 1.151 110 P CA 1.747 64.910 63.100 0.104 0.000 0.849 110 P CB 0.208 31.935 31.700 0.044 0.000 0.787 111 N N -0.252 118.513 118.700 0.108 0.000 2.416 111 N HA -0.030 4.710 4.740 0.000 0.000 0.177 111 N C 0.867 176.423 175.510 0.077 0.000 1.036 111 N CA 0.369 53.468 53.050 0.082 0.000 0.901 111 N CB -1.000 37.530 38.487 0.072 0.000 0.976 111 N HN 0.214 nan 8.380 nan 0.000 0.444 112 L N 0.961 122.249 121.223 0.109 0.000 2.375 112 L HA 0.387 4.727 4.340 0.000 0.000 0.271 112 L C 0.398 177.285 176.870 0.028 0.000 1.107 112 L CA -0.661 54.208 54.840 0.048 0.000 0.806 112 L CB 0.930 43.002 42.059 0.021 0.000 1.146 112 L HN -0.082 nan 8.230 nan 0.000 0.447 113 R N 1.300 121.781 120.500 -0.032 0.000 2.514 113 R HA 0.481 4.821 4.340 0.000 0.000 0.301 113 R C -0.975 175.277 176.300 -0.080 0.000 0.962 113 R CA -0.915 55.157 56.100 -0.046 0.000 0.882 113 R CB 2.141 32.400 30.300 -0.067 0.000 1.143 113 R HN 0.297 nan 8.270 nan 0.000 0.452 114 V N 4.627 124.491 119.914 -0.082 0.000 2.521 114 V HA -0.055 4.065 4.120 0.000 0.000 0.286 114 V C 1.221 177.288 176.094 -0.044 0.000 1.034 114 V CA 0.244 62.492 62.300 -0.087 0.000 1.045 114 V CB 1.058 32.810 31.823 -0.118 0.000 0.974 114 V HN 0.688 nan 8.190 nan 0.000 0.480 115 L N 4.165 125.370 121.223 -0.030 0.000 2.286 115 L HA 0.390 4.730 4.340 0.000 0.000 0.203 115 L C 0.579 177.493 176.870 0.073 0.000 1.068 115 L CA 1.468 56.333 54.840 0.042 0.000 0.811 115 L CB 0.385 42.454 42.059 0.017 0.000 0.989 115 L HN 0.784 nan 8.230 nan 0.000 0.467 116 N N -1.109 117.607 118.700 0.027 0.000 3.465 116 N HA 0.236 4.976 4.740 0.000 0.000 0.244 116 N C -1.510 173.994 175.510 -0.010 0.000 1.454 116 N CA 0.390 53.457 53.050 0.028 0.000 0.865 116 N CB 1.567 40.098 38.487 0.074 0.000 1.439 116 N HN 0.180 nan 8.380 nan 0.000 0.480 117 S N -0.622 115.079 115.700 0.002 0.000 2.588 117 S HA 0.813 5.283 4.470 0.000 0.000 0.269 117 S C -1.890 172.739 174.600 0.047 0.000 1.157 117 S CA -0.742 57.413 58.200 -0.076 0.000 0.824 117 S CB 1.787 64.902 63.200 -0.141 0.000 1.126 117 S HN 0.628 nan 8.310 nan 0.000 0.464 118 Y N -1.347 118.964 120.300 0.019 0.000 2.609 118 Y HA 0.824 5.374 4.550 0.000 0.000 0.336 118 Y C -0.265 175.698 175.900 0.106 0.000 1.129 118 Y CA -0.972 57.151 58.100 0.039 0.000 1.040 118 Y CB 0.960 39.383 38.460 -0.063 0.000 1.310 118 Y HN 0.834 nan 8.280 nan 0.000 0.460 119 S N 0.435 116.318 115.700 0.304 0.000 2.580 119 S HA 0.476 4.946 4.470 0.000 0.000 0.274 119 S C 0.104 174.764 174.600 0.100 0.000 1.329 119 S CA 0.112 58.371 58.200 0.099 0.000 1.036 119 S CB 0.534 63.802 63.200 0.112 0.000 0.919 119 S HN 1.337 nan 8.310 nan 0.000 0.515 120 V N 1.118 121.081 119.914 0.081 0.000 3.111 120 V HA 0.731 4.851 4.120 0.000 0.000 0.343 120 V C 0.634 177.082 176.094 0.590 0.000 1.417 120 V CA 0.124 62.546 62.300 0.203 0.000 1.142 120 V CB -0.735 31.203 31.823 0.191 0.000 1.114 120 V HN 1.346 nan 8.190 nan 0.000 0.520 121 G N 0.700 109.797 108.800 0.496 0.000 2.384 121 G HA2 0.375 4.335 3.960 0.000 0.000 0.668 121 G HA3 0.375 4.335 3.960 0.000 0.000 0.668 121 G C -1.069 174.142 174.900 0.518 0.000 1.280 121 G CA 0.053 45.468 45.100 0.524 0.000 0.992 121 G HN 1.525 nan 8.290 nan 0.000 0.512 122 Q N -1.051 119.051 119.800 0.504 0.000 2.791 122 Q HA 0.593 4.933 4.340 0.000 0.000 0.280 122 Q C -1.209 174.986 176.000 0.325 0.000 0.928 122 Q CA -0.218 55.809 55.803 0.373 0.000 0.819 122 Q CB 1.380 30.205 28.738 0.145 0.000 1.552 122 Q HN 0.940 nan 8.270 nan 0.000 0.410 123 D N 0.339 120.870 120.400 0.219 0.000 2.726 123 D HA 0.453 5.093 4.640 0.000 0.000 0.241 123 D C 0.921 177.263 176.300 0.071 0.000 1.150 123 D CA -0.131 53.971 54.000 0.171 0.000 1.089 123 D CB -0.139 40.792 40.800 0.218 0.000 1.260 123 D HN 0.629 nan 8.370 nan 0.000 0.637 124 G N -1.451 107.382 108.800 0.055 0.000 2.534 124 G HA2 -0.130 3.830 3.960 0.000 0.000 0.217 124 G HA3 -0.130 3.830 3.960 0.000 0.000 0.217 124 G C 0.956 175.855 174.900 -0.001 0.000 1.128 124 G CA 0.566 45.683 45.100 0.028 0.000 0.784 124 G HN 0.556 nan 8.290 nan 0.000 0.542 125 R N -0.526 119.960 120.500 -0.024 0.000 2.572 125 R HA 0.354 4.694 4.340 0.000 0.000 0.370 125 R C 0.054 176.277 176.300 -0.129 0.000 1.005 125 R CA -0.360 55.706 56.100 -0.056 0.000 1.146 125 R CB -0.063 30.217 30.300 -0.034 0.000 1.390 125 R HN 0.464 nan 8.270 nan 0.000 0.553 126 Q N 0.145 119.822 119.800 -0.205 0.000 2.721 126 Q HA 0.390 4.730 4.340 0.000 0.000 0.282 126 Q C -1.865 173.842 176.000 -0.489 0.000 0.932 126 Q CA -1.245 54.328 55.803 -0.385 0.000 0.816 126 Q CB 1.236 29.630 28.738 -0.574 0.000 1.506 126 Q HN 0.015 nan 8.270 nan 0.000 0.399 127 K N 0.676 120.783 120.400 -0.488 0.000 2.385 127 K HA 0.572 4.892 4.320 0.000 0.000 0.248 127 K C -1.250 175.096 176.600 -0.423 0.000 0.955 127 K CA -0.716 55.377 56.287 -0.324 0.000 0.816 127 K CB 2.085 34.515 32.500 -0.118 0.000 1.250 127 K HN 0.458 nan 8.250 nan 0.000 0.434 128 W N 1.190 122.409 121.300 -0.134 0.000 2.666 128 W HA 0.318 4.978 4.660 0.000 0.000 0.334 128 W C -0.326 175.942 176.519 -0.418 0.000 1.051 128 W CA -0.458 56.767 57.345 -0.198 0.000 1.224 128 W CB 1.723 31.081 29.460 -0.170 0.000 1.405 128 W HN 0.623 nan 8.180 nan 0.000 0.513 129 H N 0.462 119.562 119.070 0.051 0.000 2.782 129 H HA 0.196 4.752 4.556 0.000 0.000 0.347 129 H C -0.494 174.672 175.328 -0.269 0.000 1.038 129 H CA -0.589 55.393 56.048 -0.111 0.000 1.255 129 H CB 2.139 31.839 29.762 -0.104 0.000 1.623 129 H HN 0.191 nan 8.280 nan 0.000 0.525 130 E N 2.529 122.464 120.200 -0.442 0.000 2.249 130 E HA 0.395 4.745 4.350 0.000 0.000 0.280 130 E C -0.521 175.714 176.600 -0.609 0.000 1.016 130 E CA -0.714 55.333 56.400 -0.588 0.000 0.830 130 E CB 2.233 31.462 29.700 -0.785 0.000 1.081 130 E HN 0.168 nan 8.360 nan 0.000 0.395 131 V N 3.489 123.193 119.914 -0.350 0.000 2.815 131 V HA 0.455 4.575 4.120 0.000 0.000 0.314 131 V C -0.035 175.941 176.094 -0.197 0.000 1.064 131 V CA -0.846 61.306 62.300 -0.246 0.000 0.952 131 V CB 1.725 33.448 31.823 -0.167 0.000 1.020 131 V HN 0.558 nan 8.190 nan 0.000 0.439 132 I N 3.838 124.334 120.570 -0.124 0.000 2.382 132 I HA 0.453 4.623 4.170 0.000 0.000 0.285 132 I C -0.967 175.091 176.117 -0.098 0.000 1.007 132 I CA -0.219 61.039 61.300 -0.070 0.000 1.142 132 I CB 1.395 39.416 38.000 0.034 0.000 1.289 132 I HN 0.359 nan 8.210 nan 0.000 0.453 133 L N 6.990 128.119 121.223 -0.158 0.000 2.313 133 L HA 0.621 4.961 4.340 0.000 0.000 0.268 133 L C -0.433 176.348 176.870 -0.149 0.000 1.010 133 L CA -0.639 54.097 54.840 -0.173 0.000 0.814 133 L CB 1.525 43.419 42.059 -0.276 0.000 1.304 133 L HN 0.312 nan 8.230 nan 0.000 0.441 134 I N 0.302 120.789 120.570 -0.138 0.000 2.686 134 I HA 0.254 4.424 4.170 0.000 0.000 0.295 134 I C -1.030 175.024 176.117 -0.105 0.000 1.114 134 I CA -0.531 60.687 61.300 -0.137 0.000 1.038 134 I CB 1.934 39.823 38.000 -0.186 0.000 1.238 134 I HN 0.521 nan 8.210 nan 0.000 0.420 135 D N 7.713 128.067 120.400 -0.076 0.000 2.380 135 D HA 0.285 4.925 4.640 0.000 0.000 0.230 135 D C -1.610 174.673 176.300 -0.029 0.000 1.154 135 D CA -2.000 51.988 54.000 -0.021 0.000 0.859 135 D CB 1.635 42.461 40.800 0.042 0.000 1.045 135 D HN 0.209 nan 8.370 nan 0.000 0.495 136 P HA -0.035 nan 4.420 nan 0.000 0.234 136 P C 0.213 177.499 177.300 -0.023 0.000 1.167 136 P CA 0.405 63.468 63.100 -0.061 0.000 0.763 136 P CB 0.545 32.204 31.700 -0.068 0.000 0.835 137 N N -1.556 117.147 118.700 0.005 0.000 2.236 137 N HA -0.015 4.725 4.740 0.000 0.000 0.196 137 N C 0.426 175.945 175.510 0.014 0.000 1.114 137 N CA 0.111 53.163 53.050 0.004 0.000 0.859 137 N CB -0.334 38.151 38.487 -0.004 0.000 0.982 137 N HN 0.272 nan 8.380 nan 0.000 0.493 138 H N 3.627 122.675 119.070 -0.038 0.000 2.668 138 H HA 0.147 4.703 4.556 0.000 0.000 0.303 138 H C -1.422 173.883 175.328 -0.039 0.000 1.074 138 H CA -1.633 54.395 56.048 -0.034 0.000 1.406 138 H CB 1.640 31.380 29.762 -0.038 0.000 1.442 138 H HN -0.044 nan 8.280 nan 0.000 0.482 139 P HA -0.204 nan 4.420 nan 0.000 0.218 139 P C 1.168 178.554 177.300 0.143 0.000 1.146 139 P CA 1.550 64.712 63.100 0.104 0.000 0.813 139 P CB 0.180 31.904 31.700 0.040 0.000 0.778 140 A N 0.152 123.151 122.820 0.299 0.000 1.892 140 A HA -0.189 4.131 4.320 0.000 0.000 0.218 140 A C 2.358 179.927 177.584 -0.025 0.000 1.188 140 A CA 1.829 53.898 52.037 0.052 0.000 0.631 140 A CB -1.526 17.339 19.000 -0.225 0.000 0.822 140 A HN 0.193 nan 8.150 nan 0.000 0.447 141 I N -1.013 119.538 120.570 -0.032 0.000 2.584 141 I HA -0.177 3.993 4.170 0.000 0.000 0.255 141 I C 2.580 178.667 176.117 -0.049 0.000 1.145 141 I CA 0.661 61.919 61.300 -0.070 0.000 1.462 141 I CB -0.209 37.730 38.000 -0.103 0.000 1.102 141 I HN 0.409 nan 8.210 nan 0.000 0.433 142 Q N 0.568 120.362 119.800 -0.010 0.000 2.226 142 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 142 Q C 1.354 177.349 176.000 -0.009 0.000 0.975 142 Q CA 1.144 56.939 55.803 -0.013 0.000 0.866 142 Q CB -0.062 28.678 28.738 0.004 0.000 0.915 142 Q HN 0.526 nan 8.270 nan 0.000 0.440 143 N N 0.287 118.985 118.700 -0.003 0.000 2.356 143 N HA -0.043 4.697 4.740 0.000 0.000 0.178 143 N C -0.047 175.460 175.510 -0.005 0.000 1.075 143 N CA 0.278 53.329 53.050 0.000 0.000 0.889 143 N CB 0.228 38.719 38.487 0.006 0.000 0.999 143 N HN 0.169 nan 8.380 nan 0.000 0.464 144 D N 2.281 122.669 120.400 -0.021 0.000 2.368 144 D HA -0.055 4.585 4.640 0.000 0.000 0.268 144 D C 0.163 176.464 176.300 0.000 0.000 1.298 144 D CA 0.102 54.089 54.000 -0.023 0.000 0.938 144 D CB 0.658 41.427 40.800 -0.052 0.000 1.101 144 D HN 0.039 nan 8.370 nan 0.000 0.509 145 D N 2.737 123.147 120.400 0.017 0.000 2.228 145 D HA -0.163 4.477 4.640 0.000 0.000 0.203 145 D C 0.730 177.078 176.300 0.079 0.000 0.988 145 D CA 0.995 55.020 54.000 0.042 0.000 0.864 145 D CB 0.331 41.151 40.800 0.034 0.000 0.928 145 D HN 0.530 nan 8.370 nan 0.000 0.469 146 D N -0.771 119.672 120.400 0.072 0.000 2.350 146 D HA 0.111 4.751 4.640 0.000 0.000 0.213 146 D C 1.716 178.134 176.300 0.197 0.000 1.031 146 D CA 0.120 54.195 54.000 0.124 0.000 0.861 146 D CB 0.740 41.586 40.800 0.076 0.000 0.926 146 D HN 0.266 nan 8.370 nan 0.000 0.520 147 L N -0.183 121.080 121.223 0.067 0.000 3.128 147 L HA 0.038 4.378 4.340 0.000 0.000 0.277 147 L C 1.702 178.371 176.870 -0.336 0.000 1.171 147 L CA 0.142 54.893 54.840 -0.149 0.000 1.008 147 L CB 0.359 42.314 42.059 -0.174 0.000 1.442 147 L HN -0.148 nan 8.230 nan 0.000 0.584 148 S N 0.460 116.098 115.700 -0.104 0.000 2.571 148 S HA -0.160 4.310 4.470 0.000 0.000 0.245 148 S C 1.574 176.146 174.600 -0.047 0.000 0.976 148 S CA 0.535 58.685 58.200 -0.084 0.000 0.954 148 S CB -0.633 62.566 63.200 -0.003 0.000 0.756 148 S HN 0.694 nan 8.310 nan 0.000 0.535 149 W N 0.707 122.004 121.300 -0.004 0.000 2.518 149 W HA 0.269 4.929 4.660 0.000 0.000 0.273 149 W C 1.475 177.993 176.519 -0.001 0.000 1.247 149 W CA -0.227 57.117 57.345 -0.003 0.000 1.288 149 W CB -0.710 28.747 29.460 -0.004 0.000 1.107 149 W HN 0.333 nan 8.180 nan 0.000 0.586 150 I N 1.243 121.326 120.570 -0.811 0.000 3.176 150 I HA -0.162 4.008 4.170 0.000 0.000 0.275 150 I C 1.448 177.395 176.117 -0.283 0.000 1.298 150 I CA 0.725 61.572 61.300 -0.755 0.000 1.445 150 I CB -0.044 37.271 38.000 -1.142 0.000 1.075 150 I HN -0.083 nan 8.210 nan 0.000 0.482 151 C N 1.261 120.451 119.300 -0.183 0.000 2.514 151 C HA 0.277 4.737 4.460 0.000 0.000 0.271 151 C C 1.648 176.624 174.990 -0.022 0.000 1.399 151 C CA -0.176 58.789 59.018 -0.087 0.000 1.765 151 C CB -1.588 26.111 27.740 -0.068 0.000 1.893 151 C HN 0.531 nan 8.230 nan 0.000 0.531 152 A N 1.458 124.288 122.820 0.017 0.000 2.483 152 A HA 0.119 4.439 4.320 0.000 0.000 0.238 152 A C 1.112 178.718 177.584 0.038 0.000 1.070 152 A CA 0.233 52.297 52.037 0.045 0.000 0.770 152 A CB 0.234 19.285 19.000 0.085 0.000 1.008 152 A HN 0.448 nan 8.150 nan 0.000 0.497 153 D N 1.133 121.554 120.400 0.034 0.000 2.133 153 D HA -0.191 4.449 4.640 0.000 0.000 0.195 153 D C 1.213 177.538 176.300 0.042 0.000 0.997 153 D CA 2.144 56.163 54.000 0.032 0.000 0.840 153 D CB -0.353 40.464 40.800 0.027 0.000 0.947 153 D HN 0.859 nan 8.370 nan 0.000 0.452 154 D N -0.167 120.264 120.400 0.051 0.000 2.392 154 D HA -0.108 4.532 4.640 0.000 0.000 0.228 154 D C 1.350 177.695 176.300 0.076 0.000 1.003 154 D CA 0.464 54.499 54.000 0.058 0.000 0.917 154 D CB -0.129 40.705 40.800 0.055 0.000 0.890 154 D HN 0.045 nan 8.370 nan 0.000 0.532 155 Q N -0.012 119.835 119.800 0.079 0.000 2.319 155 Q HA 0.281 4.621 4.340 0.000 0.000 0.202 155 Q C 0.364 176.403 176.000 0.064 0.000 0.896 155 Q CA 0.087 55.946 55.803 0.092 0.000 0.942 155 Q CB 0.549 29.344 28.738 0.095 0.000 1.083 155 Q HN 0.442 nan 8.270 nan 0.000 0.510 156 A N 1.926 124.781 122.820 0.059 0.000 2.546 156 A HA 0.040 4.360 4.320 0.000 0.000 0.243 156 A C 0.178 177.822 177.584 0.101 0.000 1.063 156 A CA 0.077 52.154 52.037 0.065 0.000 0.757 156 A CB 0.030 19.064 19.000 0.056 0.000 0.991 156 A HN 0.389 nan 8.150 nan 0.000 0.503 157 D N 0.603 121.085 120.400 0.136 0.000 2.882 157 D HA -0.238 4.402 4.640 0.000 0.000 0.229 157 D C 1.334 177.726 176.300 0.153 0.000 1.167 157 D CA 1.356 55.506 54.000 0.250 0.000 0.759 157 D CB -0.794 40.227 40.800 0.368 0.000 1.088 157 D HN 0.957 nan 8.370 nan 0.000 0.425 158 R N -0.420 120.120 120.500 0.067 0.000 2.211 158 R HA -0.128 4.212 4.340 0.000 0.000 0.240 158 R C 1.929 178.214 176.300 -0.025 0.000 1.144 158 R CA 1.462 57.588 56.100 0.044 0.000 0.992 158 R CB -0.484 29.857 30.300 0.069 0.000 0.869 158 R HN 0.314 nan 8.270 nan 0.000 0.462 159 V N 0.757 120.576 119.914 -0.158 0.000 2.407 159 V HA -0.112 4.008 4.120 0.000 0.000 0.245 159 V C 1.620 177.534 176.094 -0.299 0.000 1.041 159 V CA 1.274 63.393 62.300 -0.303 0.000 1.040 159 V CB -0.377 31.132 31.823 -0.523 0.000 0.671 159 V HN 0.333 nan 8.190 nan 0.000 0.455 160 F N 0.421 120.378 119.950 0.011 0.000 2.546 160 F HA 0.061 4.588 4.527 0.000 0.000 0.298 160 F C 2.351 178.155 175.800 0.007 0.000 1.120 160 F CA 0.894 58.898 58.000 0.007 0.000 1.456 160 F CB -0.161 38.843 39.000 0.007 0.000 1.088 160 F HN 0.074 nan 8.300 nan 0.000 0.572 161 R N -0.089 120.489 120.500 0.129 0.000 2.393 161 R HA 0.234 4.574 4.340 0.000 0.000 0.244 161 R C 1.252 177.577 176.300 0.042 0.000 0.920 161 R CA 0.468 56.620 56.100 0.087 0.000 1.076 161 R CB 0.331 30.681 30.300 0.082 0.000 1.119 161 R HN 0.242 nan 8.270 nan 0.000 0.524 162 G N 1.573 110.383 108.800 0.016 0.000 2.221 162 G HA2 -0.248 3.712 3.960 0.000 0.000 0.265 162 G HA3 -0.248 3.712 3.960 0.000 0.000 0.265 162 G C 0.395 175.293 174.900 -0.004 0.000 1.041 162 G CA -0.101 44.996 45.100 -0.005 0.000 0.807 162 G HN 0.303 nan 8.290 nan 0.000 0.502 163 L N 0.518 121.743 121.223 0.003 0.000 2.653 163 L HA 0.169 4.509 4.340 0.000 0.000 0.232 163 L C 1.328 178.207 176.870 0.015 0.000 1.169 163 L CA 0.185 55.034 54.840 0.015 0.000 0.951 163 L CB -0.243 41.840 42.059 0.040 0.000 1.181 163 L HN 0.236 nan 8.230 nan 0.000 0.460 164 T N -0.788 113.762 114.554 -0.007 0.000 2.881 164 T HA 0.288 4.638 4.350 0.000 0.000 0.278 164 T C 1.379 176.074 174.700 -0.008 0.000 0.982 164 T CA 0.171 62.267 62.100 -0.006 0.000 0.989 164 T CB 1.976 70.819 68.868 -0.042 0.000 1.058 164 T HN 0.322 nan 8.240 nan 0.000 0.529 165 G N 0.416 109.215 108.800 -0.001 0.000 2.421 165 G HA2 -0.079 3.881 3.960 0.000 0.000 0.216 165 G HA3 -0.079 3.881 3.960 0.000 0.000 0.216 165 G C 1.692 176.585 174.900 -0.011 0.000 1.171 165 G CA 0.818 45.915 45.100 -0.005 0.000 0.775 165 G HN 0.760 nan 8.290 nan 0.000 0.543 166 A N 0.765 123.573 122.820 -0.020 0.000 1.969 166 A HA 0.223 4.543 4.320 0.000 0.000 0.218 166 A C 2.643 180.207 177.584 -0.033 0.000 1.169 166 A CA 1.883 53.902 52.037 -0.030 0.000 0.635 166 A CB -0.867 18.099 19.000 -0.057 0.000 0.810 166 A HN 0.489 nan 8.150 nan 0.000 0.445 167 G N -0.199 108.580 108.800 -0.035 0.000 2.421 167 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 167 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 167 G C 1.779 176.668 174.900 -0.018 0.000 1.171 167 G CA 0.916 45.998 45.100 -0.030 0.000 0.775 167 G HN 0.568 nan 8.290 nan 0.000 0.543 168 R N -0.220 120.271 120.500 -0.015 0.000 2.115 168 R HA 0.121 4.461 4.340 0.000 0.000 0.226 168 R C 2.770 179.064 176.300 -0.010 0.000 1.100 168 R CA 0.624 56.717 56.100 -0.012 0.000 0.980 168 R CB -0.169 30.123 30.300 -0.015 0.000 0.875 168 R HN 0.250 nan 8.270 nan 0.000 0.445 169 R N 0.274 120.768 120.500 -0.010 0.000 2.092 169 R HA -0.072 4.268 4.340 0.000 0.000 0.231 169 R C 1.857 178.155 176.300 -0.004 0.000 1.119 169 R CA 1.390 57.487 56.100 -0.005 0.000 0.970 169 R CB -0.261 30.038 30.300 -0.002 0.000 0.864 169 R HN 0.147 nan 8.270 nan 0.000 0.440 170 N N 0.989 119.684 118.700 -0.008 0.000 2.409 170 N HA -0.082 4.658 4.740 0.000 0.000 0.179 170 N C 1.148 176.656 175.510 -0.004 0.000 1.032 170 N CA 0.853 53.899 53.050 -0.007 0.000 0.898 170 N CB 0.200 38.678 38.487 -0.015 0.000 0.971 170 N HN 0.036 nan 8.380 nan 0.000 0.441 171 R N -0.606 119.891 120.500 -0.005 0.000 2.310 171 R HA 0.165 4.505 4.340 0.000 0.000 0.202 171 R C 0.455 176.755 176.300 -0.001 0.000 0.933 171 R CA 0.548 56.646 56.100 -0.002 0.000 1.054 171 R CB -0.052 30.247 30.300 -0.002 0.000 0.985 171 R HN 0.281 nan 8.270 nan 0.000 0.489 172 G N 1.382 110.181 108.800 -0.001 0.000 2.225 172 G HA2 -0.239 3.721 3.960 0.000 0.000 0.264 172 G HA3 -0.239 3.721 3.960 0.000 0.000 0.264 172 G C 0.355 175.254 174.900 -0.002 0.000 1.060 172 G CA -0.125 44.975 45.100 -0.000 0.000 0.833 172 G HN 0.330 nan 8.290 nan 0.000 0.498 173 L N -0.141 121.080 121.223 -0.004 0.000 2.640 173 L HA 0.127 4.467 4.340 0.000 0.000 0.230 173 L C 2.502 179.368 176.870 -0.007 0.000 1.123 173 L CA 0.630 55.466 54.840 -0.006 0.000 0.900 173 L CB 0.025 42.079 42.059 -0.009 0.000 1.146 173 L HN 0.296 nan 8.230 nan 0.000 0.484 174 S N 0.514 116.211 115.700 -0.005 0.000 2.365 174 S HA -0.114 4.356 4.470 0.000 0.000 0.225 174 S C 1.252 175.848 174.600 -0.005 0.000 1.039 174 S CA 1.296 59.493 58.200 -0.005 0.000 1.033 174 S CB -0.316 62.883 63.200 -0.001 0.000 0.887 174 S HN 0.539 nan 8.310 nan 0.000 0.447 175 G N 0.420 109.218 108.800 -0.004 0.000 2.353 175 G HA2 0.375 4.335 3.960 0.000 0.000 0.284 175 G HA3 0.375 4.335 3.960 0.000 0.000 0.284 175 G C 0.254 175.151 174.900 -0.005 0.000 1.172 175 G CA -0.583 44.515 45.100 -0.004 0.000 0.854 175 G HN 0.279 nan 8.290 nan 0.000 0.485 176 K N 1.710 122.106 120.400 -0.006 0.000 2.365 176 K HA 0.078 4.398 4.320 0.000 0.000 0.197 176 K C 1.811 178.408 176.600 -0.006 0.000 1.042 176 K CA 0.605 56.887 56.287 -0.007 0.000 0.987 176 K CB 0.585 33.080 32.500 -0.009 0.000 0.779 176 K HN 0.519 nan 8.250 nan 0.000 0.484 177 G N 1.324 110.122 108.800 -0.004 0.000 3.434 177 G HA2 0.066 4.026 3.960 0.000 0.000 0.192 177 G HA3 0.066 4.026 3.960 0.000 0.000 0.192 177 G C -0.635 174.264 174.900 -0.002 0.000 1.704 177 G CA -0.423 44.675 45.100 -0.003 0.000 0.936 177 G HN -0.027 nan 8.290 nan 0.000 0.623 178 K N 0.350 120.749 120.400 -0.001 0.000 2.469 178 K HA 0.315 4.635 4.320 0.000 0.000 0.274 178 K C 1.200 177.800 176.600 -0.000 0.000 0.983 178 K CA 1.052 57.339 56.287 -0.001 0.000 0.974 178 K CB 0.176 32.676 32.500 0.000 0.000 0.913 178 K HN 0.984 nan 8.250 nan 0.000 0.493 179 G N 1.199 110.000 108.800 0.000 0.000 2.205 179 G HA2 -0.303 3.657 3.960 0.000 0.000 0.261 179 G HA3 -0.303 3.657 3.960 0.000 0.000 0.261 179 G C 0.348 175.248 174.900 0.000 0.000 0.980 179 G CA 0.763 45.863 45.100 0.001 0.000 0.632 179 G HN 0.742 nan 8.290 nan 0.000 0.533 180 S N -0.532 115.168 115.700 -0.001 0.000 2.588 180 S HA 0.484 4.954 4.470 0.000 0.000 0.245 180 S C 1.152 175.751 174.600 -0.001 0.000 1.021 180 S CA 0.719 58.918 58.200 -0.001 0.000 1.006 180 S CB 0.701 63.899 63.200 -0.003 0.000 0.830 180 S HN 0.337 nan 8.310 nan 0.000 0.468 181 E N 2.153 122.353 120.200 -0.001 0.000 2.072 181 E HA 0.040 4.390 4.350 0.000 0.000 0.191 181 E C 1.623 178.223 176.600 -0.000 0.000 0.985 181 E CA 0.909 57.308 56.400 -0.001 0.000 0.801 181 E CB 0.035 29.735 29.700 -0.000 0.000 0.750 181 E HN 0.317 nan 8.360 nan 0.000 0.452 182 K N -0.052 120.348 120.400 0.000 0.000 2.393 182 K HA 0.106 4.426 4.320 0.000 0.000 0.193 182 K C 1.848 178.448 176.600 0.001 0.000 1.026 182 K CA 1.073 57.360 56.287 0.001 0.000 1.064 182 K CB 0.367 32.868 32.500 0.001 0.000 0.833 182 K HN 0.322 nan 8.250 nan 0.000 0.521 183 T N -1.815 112.739 114.554 0.000 0.000 2.980 183 T HA 0.061 4.411 4.350 0.000 0.000 0.239 183 T C 1.242 175.941 174.700 -0.001 0.000 1.011 183 T CA -0.159 61.941 62.100 -0.000 0.000 1.171 183 T CB 0.142 69.009 68.868 -0.001 0.000 0.873 183 T HN 0.016 nan 8.240 nan 0.000 0.431 184 R N 2.812 123.311 120.500 -0.002 0.000 2.539 184 R HA 0.273 4.613 4.340 0.000 0.000 0.275 184 R C -1.720 174.579 176.300 -0.002 0.000 1.077 184 R CA -1.528 54.570 56.100 -0.003 0.000 1.097 184 R CB 0.803 31.100 30.300 -0.005 0.000 1.018 184 R HN 0.212 nan 8.270 nan 0.000 0.483 185 P HA 0.059 nan 4.420 nan 0.000 0.255 185 P C -0.683 176.617 177.300 -0.000 0.000 1.248 185 P CA 0.356 63.455 63.100 -0.002 0.000 0.807 185 P CB 0.638 32.337 31.700 -0.002 0.000 1.150 186 S N -1.099 114.602 115.700 0.001 0.000 2.542 186 S HA 0.271 4.741 4.470 0.000 0.000 0.276 186 S C 0.452 175.054 174.600 0.003 0.000 1.148 186 S CA -0.717 57.485 58.200 0.003 0.000 0.886 186 S CB 0.420 63.623 63.200 0.005 0.000 1.109 186 S HN -0.145 nan 8.310 nan 0.000 0.458 187 L N 3.187 124.413 121.223 0.004 0.000 1.994 187 L HA 0.016 4.356 4.340 0.000 0.000 0.208 187 L C 2.873 179.746 176.870 0.005 0.000 1.071 187 L CA 1.487 56.329 54.840 0.005 0.000 0.745 187 L CB -0.351 41.711 42.059 0.006 0.000 0.892 187 L HN 0.831 nan 8.230 nan 0.000 0.431 188 R N -0.046 120.458 120.500 0.007 0.000 2.105 188 R HA -0.196 4.144 4.340 0.000 0.000 0.239 188 R C 2.523 178.826 176.300 0.005 0.000 1.135 188 R CA 1.811 57.915 56.100 0.007 0.000 0.967 188 R CB -0.198 30.107 30.300 0.009 0.000 0.861 188 R HN 0.454 nan 8.270 nan 0.000 0.442 189 S N 0.120 115.823 115.700 0.005 0.000 2.423 189 S HA -0.054 4.416 4.470 0.000 0.000 0.231 189 S C 1.150 175.752 174.600 0.003 0.000 1.014 189 S CA 0.926 59.128 58.200 0.004 0.000 0.965 189 S CB -0.131 63.071 63.200 0.003 0.000 0.785 189 S HN 0.354 nan 8.310 nan 0.000 0.495 190 N N 1.339 120.040 118.700 0.003 0.000 2.322 190 N HA 0.207 4.947 4.740 0.000 0.000 0.216 190 N C 1.132 176.643 175.510 0.002 0.000 1.144 190 N CA 0.673 53.724 53.050 0.002 0.000 0.830 190 N CB 0.294 38.782 38.487 0.002 0.000 1.034 190 N HN 0.695 nan 8.380 nan 0.000 0.484 191 G N 0.519 109.321 108.800 0.002 0.000 2.189 191 G HA2 -0.304 3.656 3.960 0.000 0.000 0.267 191 G HA3 -0.304 3.656 3.960 0.000 0.000 0.267 191 G C 0.735 175.637 174.900 0.003 0.000 0.975 191 G CA 0.488 45.589 45.100 0.002 0.000 0.644 191 G HN 0.714 nan 8.290 nan 0.000 0.537 192 G N -0.705 108.097 108.800 0.003 0.000 2.256 192 G HA2 -0.211 3.749 3.960 0.000 0.000 0.272 192 G HA3 -0.211 3.749 3.960 0.000 0.000 0.272 192 G C 0.526 175.428 174.900 0.003 0.000 1.076 192 G CA 1.184 46.286 45.100 0.004 0.000 0.882 192 G HN 1.049 nan 8.290 nan 0.000 0.497 193 K N -0.128 120.274 120.400 0.002 0.000 2.373 193 K HA 0.312 4.632 4.320 0.000 0.000 0.202 193 K C 1.790 178.391 176.600 0.002 0.000 1.025 193 K CA 0.070 56.358 56.287 0.002 0.000 1.115 193 K CB 0.863 33.364 32.500 0.002 0.000 0.858 193 K HN 0.449 nan 8.250 nan 0.000 0.525 194 G N 0.000 108.802 108.800 0.003 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 45.102 45.100 0.003 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925