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 1aim_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWRAR GAVTAVKDQG QcGSCWAFSA IGNVECQWFL AGHPLTNLSE DATA SEQUENCE QMLVScDKTD SGcSGGLMNN AFEWIVQGAV YTEDSYPYEG ISPPcTTSGH DATA SEQUENCE TVGXATITGH VELPQDEAQI AAWLAVNGPV AVAVDAXXSS WMTYTGGVMX DATA SEQUENCE TScVSALDHG VLLVGYAVPY WIIKNSWTTQ WGEEGYIRIA KGSXXXXNQc DATA SEQUENCE LVKEEASSAV VG 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 0.000 177.636 177.584 0.087 0.000 1.274 1 A CA 0.000 52.079 52.037 0.070 0.000 0.836 1 A CB 0.000 19.031 19.000 0.051 0.000 0.831 2 P HA 0.170 nan 4.420 nan 0.000 0.268 2 P C 0.508 177.872 177.300 0.107 0.000 1.208 2 P CA -0.779 62.363 63.100 0.070 0.000 0.777 2 P CB 0.808 32.519 31.700 0.018 0.000 0.875 3 A N 1.477 124.307 122.820 0.015 0.000 1.933 3 A HA -0.190 nan 4.320 nan 0.000 0.218 3 A C -0.705 176.831 177.584 -0.080 0.000 1.175 3 A CA 2.208 54.247 52.037 0.003 0.000 0.628 3 A CB 0.059 19.031 19.000 -0.046 0.000 0.814 3 A HN 0.423 8.563 8.150 -0.015 0.000 0.444 4 A N -6.117 116.542 122.820 -0.268 0.000 2.517 4 A HA 0.614 nan 4.320 nan 0.000 0.297 4 A C -1.523 175.698 177.584 -0.604 0.000 1.050 4 A CA -0.183 51.528 52.037 -0.543 0.000 0.694 4 A CB 2.377 21.169 19.000 -0.346 0.000 1.277 4 A HN -0.692 7.330 8.150 -0.213 0.000 0.400 5 V N 0.898 120.297 119.914 -0.859 0.000 2.760 5 V HA 0.387 nan 4.120 nan 0.000 0.309 5 V C -2.536 173.243 176.094 -0.525 0.000 1.077 5 V CA -0.656 61.249 62.300 -0.658 0.000 0.910 5 V CB 4.178 35.635 31.823 -0.609 0.000 1.008 5 V HN 0.404 7.904 8.190 -1.151 0.000 0.424 6 D N 4.699 124.834 120.400 -0.442 0.000 2.575 6 D HA 0.415 nan 4.640 nan 0.000 0.250 6 D C 0.017 176.187 176.300 -0.216 0.000 1.279 6 D CA -1.236 52.632 54.000 -0.220 0.000 0.925 6 D CB 1.293 42.014 40.800 -0.132 0.000 1.261 6 D HN -0.173 7.905 8.370 -0.487 0.000 0.567 7 W N 5.354 126.681 121.300 0.046 0.000 2.800 7 W HA -0.172 nan 4.660 nan 0.000 0.249 7 W C 0.946 177.480 176.519 0.026 0.000 1.294 7 W CA 1.948 59.331 57.345 0.063 0.000 1.402 7 W CB 0.344 29.875 29.460 0.118 0.000 1.126 7 W HN 0.553 8.849 8.180 0.192 0.000 0.652 8 R N -1.556 119.040 120.500 0.160 0.000 2.092 8 R HA -0.362 nan 4.340 nan 0.000 0.231 8 R C 1.935 178.246 176.300 0.018 0.000 1.119 8 R CA 3.090 59.230 56.100 0.066 0.000 0.970 8 R CB -0.292 29.987 30.300 -0.034 0.000 0.864 8 R HN -0.284 8.296 8.270 0.126 -0.235 0.440 9 A N -2.736 120.075 122.820 -0.015 0.000 2.252 9 A HA -0.019 nan 4.320 nan 0.000 0.207 9 A C 0.227 177.806 177.584 -0.008 0.000 1.194 9 A CA 0.994 53.011 52.037 -0.032 0.000 0.809 9 A CB -0.611 18.347 19.000 -0.069 0.000 0.814 9 A HN -0.473 7.656 8.150 -0.034 0.000 0.482 10 R N -2.359 118.170 120.500 0.048 0.000 2.659 10 R HA 0.130 nan 4.340 nan 0.000 0.418 10 R C 0.003 176.376 176.300 0.121 0.000 1.076 10 R CA -1.068 55.105 56.100 0.122 0.000 1.093 10 R CB -0.081 30.339 30.300 0.201 0.000 1.400 10 R HN -0.518 7.590 8.270 0.074 0.206 0.583 11 G N -0.617 108.169 108.800 -0.024 0.000 2.212 11 G HA2 -0.373 nan 3.960 nan 0.000 0.267 11 G HA3 -0.373 nan 3.960 nan 0.000 0.267 11 G C -0.684 173.794 174.900 -0.704 0.000 1.002 11 G CA 0.918 45.879 45.100 -0.232 0.000 0.729 11 G HN -0.213 8.013 8.290 -0.005 0.061 0.517 12 A N -2.681 119.904 122.820 -0.391 0.000 2.238 12 A HA 0.193 nan 4.320 nan 0.000 0.210 12 A C -0.854 176.651 177.584 -0.132 0.000 1.179 12 A CA 0.135 51.936 52.037 -0.394 0.000 0.827 12 A CB 0.911 20.057 19.000 0.244 0.000 0.856 12 A HN -0.578 7.495 8.150 -0.050 0.047 0.488 13 V N -2.237 117.644 119.914 -0.055 0.000 2.656 13 V HA 0.102 nan 4.120 nan 0.000 0.307 13 V C 0.302 176.422 176.094 0.044 0.000 1.051 13 V CA -1.196 61.140 62.300 0.060 0.000 0.893 13 V CB 2.044 33.965 31.823 0.164 0.000 0.999 13 V HN -0.596 7.533 8.190 -0.101 0.000 0.426 14 T N 4.133 118.726 114.554 0.065 0.000 2.847 14 T HA 0.254 nan 4.350 nan 0.000 0.279 14 T C 0.207 174.962 174.700 0.092 0.000 0.984 14 T CA -1.589 60.548 62.100 0.061 0.000 0.988 14 T CB 1.386 70.287 68.868 0.056 0.000 1.040 14 T HN 0.290 8.576 8.240 0.077 0.000 0.528 15 A N 0.597 123.466 122.820 0.082 0.000 2.492 15 A HA 0.064 nan 4.320 nan 0.000 0.236 15 A C -0.263 177.367 177.584 0.076 0.000 1.078 15 A CA 0.476 52.569 52.037 0.094 0.000 0.773 15 A CB 0.340 19.384 19.000 0.074 0.000 1.023 15 A HN 0.080 8.269 8.150 0.066 0.000 0.504 16 V N -0.401 119.554 119.914 0.068 0.000 2.637 16 V HA -0.049 nan 4.120 nan 0.000 0.296 16 V C 0.250 176.354 176.094 0.017 0.000 1.046 16 V CA 0.504 62.807 62.300 0.005 0.000 1.066 16 V CB -1.007 30.807 31.823 -0.014 0.000 0.968 16 V HN 0.368 8.619 8.190 0.102 0.000 0.483 17 K N 6.037 126.436 120.400 -0.001 0.000 2.380 17 K HA 0.349 nan 4.320 nan 0.000 0.243 17 K C -2.214 174.312 176.600 -0.124 0.000 1.071 17 K CA -1.498 54.792 56.287 0.006 0.000 0.942 17 K CB 2.636 35.230 32.500 0.156 0.000 1.324 17 K HN 0.481 8.714 8.250 -0.028 0.000 0.517 18 D N -2.368 117.904 120.400 -0.215 0.000 2.855 18 D HA 0.225 nan 4.640 nan 0.000 0.241 18 D C -0.102 175.875 176.300 -0.539 0.000 1.277 18 D CA -0.844 52.974 54.000 -0.303 0.000 0.918 18 D CB 1.473 42.211 40.800 -0.103 0.000 1.462 18 D HN 0.005 8.285 8.370 -0.150 0.000 0.559 19 Q N 2.736 122.107 119.800 -0.715 0.000 2.378 19 Q HA -0.133 nan 4.340 nan 0.000 0.205 19 Q C 1.376 177.355 176.000 -0.034 0.000 0.954 19 Q CA 0.576 56.036 55.803 -0.572 0.000 0.901 19 Q CB 0.895 29.287 28.738 -0.578 0.000 0.981 19 Q HN 0.146 8.087 8.270 -0.549 0.000 0.483 20 G N 0.827 109.600 108.800 -0.045 0.000 2.547 20 G HA2 -0.488 nan 3.960 nan 0.000 0.271 20 G HA3 -0.488 nan 3.960 nan 0.000 0.271 20 G C -0.119 174.778 174.900 -0.004 0.000 1.209 20 G CA 0.475 45.589 45.100 0.024 0.000 0.959 20 G HN -0.536 7.913 8.290 -0.111 -0.225 0.563 21 Q N 0.983 120.795 119.800 0.020 0.000 2.444 21 Q HA 0.093 nan 4.340 nan 0.000 0.206 21 Q C 0.376 176.388 176.000 0.020 0.000 0.948 21 Q CA 0.063 55.862 55.803 -0.007 0.000 0.946 21 Q CB 0.215 28.947 28.738 -0.010 0.000 1.027 21 Q HN -0.053 8.147 8.270 0.046 0.098 0.513 22 c N -0.131 118.513 118.600 0.073 0.000 2.463 22 c HA 0.133 nan 4.570 nan 0.000 0.380 22 c C 0.972 175.127 174.090 0.108 0.000 1.264 22 c CA -0.905 55.481 56.329 0.096 0.000 2.161 22 c CB 0.938 43.536 42.510 0.146 0.000 2.515 22 c HN -0.656 7.571 8.230 0.110 0.070 0.565 23 G N 6.343 115.214 108.800 0.117 0.000 3.197 23 G HA2 0.045 nan 3.960 nan 0.000 0.257 23 G HA3 0.045 nan 3.960 nan 0.000 0.257 23 G C -0.771 174.293 174.900 0.273 0.000 0.835 23 G CA 0.361 45.555 45.100 0.157 0.000 2.001 23 G HN 0.193 8.543 8.290 0.099 0.000 0.625 24 S N 0.339 116.158 115.700 0.198 0.000 2.575 24 S HA 0.317 nan 4.470 nan 0.000 0.237 24 S C 1.232 175.776 174.600 -0.093 0.000 0.975 24 S CA -0.377 57.844 58.200 0.034 0.000 0.960 24 S CB 0.023 63.319 63.200 0.161 0.000 0.822 24 S HN -0.230 8.127 8.310 0.157 0.047 0.472 25 C N 0.784 120.133 119.300 0.081 0.000 2.403 25 C HA -0.160 nan 4.460 nan 0.000 0.277 25 C C 1.835 176.794 174.990 -0.052 0.000 1.248 25 C CA 2.849 61.889 59.018 0.037 0.000 1.762 25 C CB -2.033 25.778 27.740 0.119 0.000 2.014 25 C HN 0.394 8.670 8.230 0.189 0.068 0.486 26 W N 0.625 121.902 121.300 -0.038 0.000 2.325 26 W HA -0.413 nan 4.660 nan 0.000 0.299 26 W C 1.291 177.726 176.519 -0.140 0.000 1.215 26 W CA 1.648 58.921 57.345 -0.120 0.000 1.244 26 W CB -1.419 27.962 29.460 -0.130 0.000 1.140 26 W HN -0.400 7.950 8.180 0.309 0.015 0.523 27 A N 0.687 122.880 122.820 -1.046 0.000 1.929 27 A HA -0.264 nan 4.320 nan 0.000 0.216 27 A C 2.051 179.260 177.584 -0.624 0.000 1.176 27 A CA 2.668 54.075 52.037 -1.050 0.000 0.628 27 A CB -0.905 17.218 19.000 -1.461 0.000 0.816 27 A HN -0.286 6.816 8.150 -1.545 0.121 0.444 28 F N -1.416 118.261 119.950 -0.455 0.000 2.146 28 F HA -0.313 nan 4.527 nan 0.000 0.298 28 F C 2.082 177.741 175.800 -0.235 0.000 1.096 28 F CA 4.118 61.932 58.000 -0.310 0.000 1.275 28 F CB -0.216 38.611 39.000 -0.288 0.000 1.008 28 F HN -0.517 7.711 8.300 -0.121 0.000 0.480 29 S N -0.296 115.361 115.700 -0.072 0.000 2.348 29 S HA -0.398 nan 4.470 nan 0.000 0.221 29 S C 2.121 176.675 174.600 -0.076 0.000 1.033 29 S CA 3.744 61.892 58.200 -0.087 0.000 1.010 29 S CB -0.147 62.979 63.200 -0.123 0.000 0.891 29 S HN 0.153 8.420 8.310 -0.072 0.000 0.442 30 A N 1.585 124.303 122.820 -0.170 0.000 1.877 30 A HA -0.231 nan 4.320 nan 0.000 0.216 30 A C 2.343 179.928 177.584 0.002 0.000 1.186 30 A CA 3.095 55.017 52.037 -0.193 0.000 0.620 30 A CB -0.674 18.059 19.000 -0.445 0.000 0.822 30 A HN -0.299 7.720 8.150 -0.218 0.000 0.443 31 I N -2.884 117.613 120.570 -0.122 0.000 2.252 31 I HA -0.357 nan 4.170 nan 0.000 0.245 31 I C 2.111 178.209 176.117 -0.033 0.000 1.102 31 I CA 1.201 62.440 61.300 -0.101 0.000 1.385 31 I CB -1.241 36.606 38.000 -0.255 0.000 1.064 31 I HN 0.114 8.184 8.210 -0.233 0.000 0.414 32 G N -0.718 108.065 108.800 -0.029 0.000 2.440 32 G HA2 -0.474 nan 3.960 nan 0.000 0.218 32 G HA3 -0.474 nan 3.960 nan 0.000 0.218 32 G C 0.926 175.870 174.900 0.072 0.000 1.154 32 G CA 2.349 47.464 45.100 0.024 0.000 0.767 32 G HN 0.158 8.405 8.290 -0.071 0.000 0.552 33 N N 1.002 119.763 118.700 0.101 0.000 2.142 33 N HA -0.217 nan 4.740 nan 0.000 0.186 33 N C 1.933 177.523 175.510 0.133 0.000 1.023 33 N CA 3.445 56.576 53.050 0.135 0.000 0.852 33 N CB 0.426 39.038 38.487 0.207 0.000 0.998 33 N HN -0.594 7.842 8.380 0.093 0.000 0.424 34 V N 0.944 120.944 119.914 0.145 0.000 2.343 34 V HA -0.474 nan 4.120 nan 0.000 0.247 34 V C 2.000 178.173 176.094 0.132 0.000 1.051 34 V CA 4.205 66.576 62.300 0.118 0.000 1.036 34 V CB -0.889 30.984 31.823 0.083 0.000 0.654 34 V HN -0.262 7.960 8.190 0.169 0.069 0.451 35 E N -0.824 119.441 120.200 0.107 0.000 2.049 35 E HA -0.469 nan 4.350 nan 0.000 0.198 35 E C 2.079 178.817 176.600 0.231 0.000 1.007 35 E CA 3.496 59.985 56.400 0.149 0.000 0.809 35 E CB -0.222 29.534 29.700 0.093 0.000 0.749 35 E HN 0.080 8.483 8.360 0.071 0.000 0.450 36 C N -0.637 118.766 119.300 0.172 0.000 2.429 36 C HA -0.252 nan 4.460 nan 0.000 0.277 36 C C 2.570 177.669 174.990 0.182 0.000 1.262 36 C CA 4.100 63.219 59.018 0.168 0.000 1.733 36 C CB -1.826 25.960 27.740 0.076 0.000 2.010 36 C HN -0.311 7.999 8.230 0.132 0.000 0.483 37 Q N -1.320 118.572 119.800 0.153 0.000 2.119 37 Q HA -0.284 nan 4.340 nan 0.000 0.201 37 Q C 2.249 178.380 176.000 0.218 0.000 0.972 37 Q CA 2.453 58.334 55.803 0.129 0.000 0.847 37 Q CB -0.770 28.040 28.738 0.120 0.000 0.903 37 Q HN -0.007 8.352 8.270 0.148 0.000 0.433 38 W N 1.109 122.461 121.300 0.087 0.000 2.355 38 W HA -0.389 nan 4.660 nan 0.000 0.309 38 W C 1.789 178.430 176.519 0.204 0.000 1.206 38 W CA 2.678 60.097 57.345 0.124 0.000 1.284 38 W CB 0.210 29.715 29.460 0.075 0.000 1.145 38 W HN -0.018 8.416 8.180 0.424 0.000 0.502 39 F N -0.122 119.929 119.950 0.169 0.000 2.095 39 F HA -0.460 nan 4.527 nan 0.000 0.298 39 F C 1.961 177.730 175.800 -0.053 0.000 1.104 39 F CA 3.883 61.908 58.000 0.041 0.000 1.232 39 F CB 0.052 39.106 39.000 0.090 0.000 0.987 39 F HN -0.592 8.026 8.300 0.530 0.000 0.475 40 L N -1.658 119.444 121.223 -0.203 0.000 2.265 40 L HA -0.349 nan 4.340 nan 0.000 0.215 40 L C 1.475 178.151 176.870 -0.324 0.000 1.117 40 L CA 2.079 56.723 54.840 -0.327 0.000 0.782 40 L CB -0.489 41.446 42.059 -0.207 0.000 0.914 40 L HN -0.063 8.232 8.230 0.109 0.000 0.441 41 A N -3.373 119.292 122.820 -0.258 0.000 2.235 41 A HA -0.004 nan 4.320 nan 0.000 0.208 41 A C 0.385 177.633 177.584 -0.561 0.000 1.172 41 A CA -0.012 51.855 52.037 -0.284 0.000 0.786 41 A CB -0.066 18.863 19.000 -0.118 0.000 0.804 41 A HN -0.372 7.568 8.150 -0.153 0.117 0.479 42 G N -2.724 105.685 108.800 -0.652 0.000 2.207 42 G HA2 -0.294 nan 3.960 nan 0.000 0.216 42 G HA3 -0.294 nan 3.960 nan 0.000 0.216 42 G C -0.840 173.537 174.900 -0.871 0.000 1.053 42 G CA -0.188 44.493 45.100 -0.698 0.000 0.764 42 G HN -0.259 7.470 8.290 -0.614 0.193 0.495 43 H N -0.428 118.319 119.070 -0.539 0.000 2.797 43 H HA 0.255 nan 4.556 nan 0.000 0.372 43 H C -2.531 172.705 175.328 -0.152 0.000 1.168 43 H CA -2.731 53.043 56.048 -0.456 0.000 1.163 43 H CB 1.621 30.781 29.762 -1.004 0.000 1.778 43 H HN -0.446 7.478 8.280 -0.593 0.000 0.551 44 P HA -0.111 nan 4.420 nan 0.000 0.265 44 P C -1.929 175.620 177.300 0.414 0.000 1.193 44 P CA 0.331 63.605 63.100 0.290 0.000 0.765 44 P CB 0.624 32.459 31.700 0.225 0.000 0.823 45 L N 2.438 123.923 121.223 0.436 0.000 2.534 45 L HA 0.008 nan 4.340 nan 0.000 0.271 45 L C -0.294 176.724 176.870 0.247 0.000 1.178 45 L CA 0.961 55.999 54.840 0.329 0.000 0.907 45 L CB 0.643 42.736 42.059 0.057 0.000 1.164 45 L HN -0.043 8.440 8.230 0.421 0.000 0.482 46 T N 6.280 120.992 114.554 0.264 0.000 2.876 46 T HA 0.156 nan 4.350 nan 0.000 0.289 46 T C -1.462 173.300 174.700 0.104 0.000 1.014 46 T CA -1.119 61.083 62.100 0.171 0.000 0.986 46 T CB 2.177 71.151 68.868 0.176 0.000 1.021 46 T HN -0.122 8.315 8.240 0.328 0.000 0.458 47 N N 3.563 122.304 118.700 0.069 0.000 2.497 47 N HA 0.141 nan 4.740 nan 0.000 0.271 47 N C -0.856 174.659 175.510 0.009 0.000 1.142 47 N CA 0.724 53.795 53.050 0.036 0.000 0.965 47 N CB 0.801 39.310 38.487 0.036 0.000 1.077 47 N HN 0.223 8.648 8.380 0.074 0.000 0.462 48 L N 2.556 123.762 121.223 -0.028 0.000 2.313 48 L HA 0.551 nan 4.340 nan 0.000 0.268 48 L C -1.247 175.568 176.870 -0.091 0.000 1.010 48 L CA -1.731 53.075 54.840 -0.057 0.000 0.814 48 L CB 2.926 44.929 42.059 -0.093 0.000 1.304 48 L HN 0.309 8.866 8.230 -0.033 -0.347 0.441 49 S N -0.425 115.223 115.700 -0.086 0.000 2.416 49 S HA 0.028 nan 4.470 nan 0.000 0.287 49 S C 0.315 174.744 174.600 -0.285 0.000 1.139 49 S CA -1.207 56.907 58.200 -0.144 0.000 1.058 49 S CB 0.736 63.905 63.200 -0.052 0.000 0.967 49 S HN 0.177 8.458 8.310 -0.049 0.000 0.495 50 E N 8.447 128.402 120.200 -0.408 0.000 2.152 50 E HA -0.261 nan 4.350 nan 0.000 0.192 50 E C 1.603 177.936 176.600 -0.445 0.000 0.983 50 E CA 3.165 59.218 56.400 -0.578 0.000 0.818 50 E CB -0.150 28.906 29.700 -1.073 0.000 0.758 50 E HN 0.665 8.784 8.360 -0.402 0.000 0.467 51 Q N -0.259 119.331 119.800 -0.351 0.000 2.096 51 Q HA -0.304 nan 4.340 nan 0.000 0.204 51 Q C 1.976 177.520 176.000 -0.761 0.000 0.982 51 Q CA 2.650 58.154 55.803 -0.498 0.000 0.850 51 Q CB -0.691 27.720 28.738 -0.545 0.000 0.901 51 Q HN 0.013 8.135 8.270 -0.247 0.000 0.422 52 M N -0.467 118.627 119.600 -0.843 0.000 2.088 52 M HA -0.411 nan 4.480 nan 0.000 0.256 52 M C 1.750 177.817 176.300 -0.388 0.000 1.071 52 M CA 4.278 59.265 55.300 -0.521 0.000 1.097 52 M CB -0.226 32.276 32.600 -0.163 0.000 1.315 52 M HN -0.469 7.371 8.290 -0.750 0.000 0.406 53 L N -2.849 118.135 121.223 -0.399 0.000 2.005 53 L HA -0.353 nan 4.340 nan 0.000 0.207 53 L C 2.299 178.994 176.870 -0.293 0.000 1.072 53 L CA 2.789 57.381 54.840 -0.414 0.000 0.744 53 L CB -0.498 41.323 42.059 -0.396 0.000 0.895 53 L HN -0.787 7.205 8.230 -0.395 0.000 0.433 54 V N -0.424 119.309 119.914 -0.302 0.000 2.282 54 V HA -0.509 nan 4.120 nan 0.000 0.249 54 V C 2.305 178.346 176.094 -0.088 0.000 1.057 54 V CA 4.248 66.487 62.300 -0.103 0.000 1.032 54 V CB -0.862 30.873 31.823 -0.147 0.000 0.645 54 V HN -0.014 7.927 8.190 -0.415 0.000 0.447 55 S N -2.449 113.148 115.700 -0.170 0.000 2.425 55 S HA -0.081 nan 4.470 nan 0.000 0.225 55 S C 1.404 175.951 174.600 -0.089 0.000 1.024 55 S CA 3.558 61.703 58.200 -0.091 0.000 0.951 55 S CB 0.788 63.969 63.200 -0.032 0.000 0.796 55 S HN 0.201 8.352 8.310 -0.265 0.000 0.498 56 c N -2.282 116.202 118.600 -0.193 0.000 2.865 56 c HA 0.160 nan 4.570 nan 0.000 0.280 56 c C -0.436 173.299 174.090 -0.591 0.000 1.255 56 c CA -0.234 55.973 56.329 -0.204 0.000 1.705 56 c CB 0.744 43.259 42.510 0.009 0.000 2.080 56 c HN -0.260 7.804 8.230 -0.277 0.000 0.591 57 D N 1.565 121.409 120.400 -0.926 0.000 2.470 57 D HA 0.001 nan 4.640 nan 0.000 0.226 57 D C 0.220 176.207 176.300 -0.521 0.000 1.196 57 D CA -0.771 52.483 54.000 -1.244 0.000 0.979 57 D CB -0.928 39.309 40.800 -0.939 0.000 1.059 57 D HN -0.003 7.857 8.370 -0.674 0.105 0.515 58 K N 5.335 125.537 120.400 -0.329 0.000 2.551 58 K HA -0.065 nan 4.320 nan 0.000 0.192 58 K C 0.844 177.381 176.600 -0.106 0.000 1.027 58 K CA 0.516 56.722 56.287 -0.135 0.000 1.059 58 K CB -1.390 31.098 32.500 -0.021 0.000 0.831 58 K HN -0.191 7.834 8.250 -0.334 0.025 0.508 59 T N -6.670 107.808 114.554 -0.127 0.000 3.086 59 T HA 0.161 nan 4.350 nan 0.000 0.250 59 T C -0.093 174.482 174.700 -0.208 0.000 1.074 59 T CA -0.178 61.867 62.100 -0.092 0.000 0.988 59 T CB 0.374 69.248 68.868 0.011 0.000 0.988 59 T HN -0.309 7.997 8.240 -0.210 -0.193 0.530 60 D N 2.111 122.315 120.400 -0.327 0.000 2.553 60 D HA 0.369 nan 4.640 nan 0.000 0.249 60 D C -1.070 174.989 176.300 -0.403 0.000 1.062 60 D CA -0.933 52.750 54.000 -0.528 0.000 1.085 60 D CB 3.459 43.631 40.800 -1.046 0.000 1.350 60 D HN -0.581 7.449 8.370 -0.318 0.150 0.575 61 S N -0.227 115.211 115.700 -0.437 0.000 2.525 61 S HA 0.383 nan 4.470 nan 0.000 0.242 61 S C -0.117 174.436 174.600 -0.077 0.000 1.164 61 S CA -0.681 57.391 58.200 -0.214 0.000 1.154 61 S CB 0.961 64.049 63.200 -0.186 0.000 0.875 61 S HN 0.195 8.100 8.310 -0.676 0.000 0.482 62 G N 2.397 111.226 108.800 0.048 0.000 2.651 62 G HA2 -0.578 nan 3.960 nan 0.000 0.315 62 G HA3 -0.578 nan 3.960 nan 0.000 0.315 62 G C 0.610 175.678 174.900 0.280 0.000 1.258 62 G CA 1.366 46.593 45.100 0.212 0.000 1.002 62 G HN 0.015 8.296 8.290 -0.016 0.000 0.551 63 c N 4.591 123.278 118.600 0.144 0.000 2.511 63 c HA 0.031 nan 4.570 nan 0.000 0.277 63 c C 1.618 175.772 174.090 0.107 0.000 1.451 63 c CA 0.916 57.326 56.329 0.134 0.000 1.735 63 c CB -2.208 40.341 42.510 0.065 0.000 1.704 63 c HN 0.472 8.752 8.230 0.084 0.000 0.571 64 S N -0.485 115.257 115.700 0.071 0.000 2.517 64 S HA -0.018 nan 4.470 nan 0.000 0.214 64 S C -0.068 174.534 174.600 0.004 0.000 0.991 64 S CA 1.002 59.214 58.200 0.020 0.000 0.906 64 S CB 0.832 64.016 63.200 -0.027 0.000 0.789 64 S HN 0.348 8.522 8.310 0.061 0.172 0.513 65 G N -0.176 108.635 108.800 0.019 0.000 2.347 65 G HA2 -0.118 nan 3.960 nan 0.000 0.477 65 G HA3 -0.118 nan 3.960 nan 0.000 0.477 65 G C -2.848 171.608 174.900 -0.741 0.000 1.349 65 G CA -0.188 44.833 45.100 -0.131 0.000 1.000 65 G HN -0.661 7.714 8.290 0.141 0.000 0.605 66 G N -2.176 106.042 108.800 -0.969 0.000 2.320 66 G HA2 0.398 nan 3.960 nan 0.000 0.296 66 G HA3 0.398 nan 3.960 nan 0.000 0.296 66 G C -2.170 172.358 174.900 -0.621 0.000 1.306 66 G CA 0.105 44.423 45.100 -1.303 0.000 0.836 66 G HN -0.079 7.912 8.290 -0.498 0.000 0.517 67 L N -0.689 120.263 121.223 -0.452 0.000 2.408 67 L HA 0.402 nan 4.340 nan 0.000 0.268 67 L C 0.533 177.316 176.870 -0.144 0.000 0.986 67 L CA -1.141 53.581 54.840 -0.197 0.000 0.820 67 L CB 2.742 44.690 42.059 -0.185 0.000 1.303 67 L HN 0.273 8.436 8.230 -0.601 -0.294 0.411 68 M N 2.871 122.375 119.600 -0.160 0.000 2.117 68 M HA -0.441 nan 4.480 nan 0.000 0.262 68 M C 1.684 177.580 176.300 -0.674 0.000 1.065 68 M CA 4.068 59.123 55.300 -0.407 0.000 1.114 68 M CB -0.439 31.923 32.600 -0.396 0.000 1.361 68 M HN 0.682 8.895 8.290 -0.127 0.000 0.408 69 N N -1.315 117.175 118.700 -0.350 0.000 2.223 69 N HA -0.334 nan 4.740 nan 0.000 0.185 69 N C 2.070 177.465 175.510 -0.192 0.000 1.016 69 N CA 3.062 55.943 53.050 -0.281 0.000 0.863 69 N CB -0.754 37.698 38.487 -0.058 0.000 0.983 69 N HN 0.316 8.564 8.380 -0.220 0.000 0.429 70 N N 0.766 119.380 118.700 -0.143 0.000 2.216 70 N HA -0.162 nan 4.740 nan 0.000 0.183 70 N C 1.524 177.031 175.510 -0.004 0.000 1.017 70 N CA 2.668 55.680 53.050 -0.063 0.000 0.861 70 N CB -0.383 38.035 38.487 -0.115 0.000 0.986 70 N HN -0.544 7.635 8.380 -0.172 0.099 0.428 71 A N 1.008 123.787 122.820 -0.070 0.000 1.877 71 A HA -0.248 nan 4.320 nan 0.000 0.216 71 A C 2.130 179.774 177.584 0.100 0.000 1.186 71 A CA 3.210 55.271 52.037 0.040 0.000 0.620 71 A CB -0.712 18.275 19.000 -0.022 0.000 0.822 71 A HN -0.194 7.873 8.150 -0.138 0.000 0.443 72 F N -2.495 117.456 119.950 0.002 0.000 2.095 72 F HA -0.382 nan 4.527 nan 0.000 0.298 72 F C 2.549 178.367 175.800 0.029 0.000 1.104 72 F CA 2.431 60.408 58.000 -0.038 0.000 1.232 72 F CB -0.922 37.934 39.000 -0.240 0.000 0.987 72 F HN 0.017 8.025 8.300 -0.487 0.000 0.475 73 E N -1.706 118.630 120.200 0.228 0.000 2.152 73 E HA -0.316 nan 4.350 nan 0.000 0.192 73 E C 2.248 178.929 176.600 0.135 0.000 0.983 73 E CA 2.226 58.736 56.400 0.182 0.000 0.818 73 E CB -0.597 29.207 29.700 0.172 0.000 0.758 73 E HN -0.522 7.930 8.360 0.153 0.000 0.467 74 W N 1.825 123.142 121.300 0.027 0.000 2.358 74 W HA -0.365 nan 4.660 nan 0.000 0.303 74 W C 2.082 178.607 176.519 0.009 0.000 1.208 74 W CA 4.196 61.548 57.345 0.011 0.000 1.274 74 W CB -0.036 29.425 29.460 0.000 0.000 1.138 74 W HN 0.094 8.461 8.180 0.312 0.000 0.515 75 I N -2.050 118.530 120.570 0.017 0.000 2.127 75 I HA -0.729 nan 4.170 nan 0.000 0.241 75 I C 1.991 177.959 176.117 -0.249 0.000 1.075 75 I CA 4.643 65.833 61.300 -0.183 0.000 1.334 75 I CB -0.275 37.760 38.000 0.057 0.000 1.040 75 I HN -0.243 8.136 8.210 0.281 0.000 0.405 76 V N -0.563 119.292 119.914 -0.098 0.000 2.270 76 V HA -0.336 nan 4.120 nan 0.000 0.245 76 V C 1.902 177.916 176.094 -0.134 0.000 1.043 76 V CA 3.463 65.712 62.300 -0.085 0.000 1.014 76 V CB -0.513 31.310 31.823 -0.001 0.000 0.645 76 V HN -0.591 7.598 8.190 -0.001 0.000 0.447 77 Q N -1.656 118.062 119.800 -0.137 0.000 2.292 77 Q HA 0.064 nan 4.340 nan 0.000 0.247 77 Q C 0.749 176.617 176.000 -0.221 0.000 0.911 77 Q CA -0.118 55.605 55.803 -0.132 0.000 0.948 77 Q CB -1.824 26.876 28.738 -0.063 0.000 1.093 77 Q HN 0.110 8.318 8.270 -0.103 0.000 0.428 78 G N -1.942 106.764 108.800 -0.156 0.000 3.104 78 G HA2 0.098 nan 3.960 nan 0.000 0.237 78 G HA3 0.098 nan 3.960 nan 0.000 0.237 78 G C -1.798 173.015 174.900 -0.145 0.000 1.035 78 G CA -0.504 44.526 45.100 -0.117 0.000 0.844 78 G HN 0.276 8.445 8.290 -0.202 0.000 0.531 79 A N 0.456 123.166 122.820 -0.185 0.000 2.401 79 A HA 0.503 nan 4.320 nan 0.000 0.259 79 A C -0.557 176.844 177.584 -0.304 0.000 1.103 79 A CA 0.018 51.926 52.037 -0.215 0.000 0.789 79 A CB 0.659 19.555 19.000 -0.174 0.000 1.035 79 A HN -0.397 7.633 8.150 -0.199 0.000 0.491 80 V N 3.588 123.328 119.914 -0.290 0.000 2.483 80 V HA 0.325 nan 4.120 nan 0.000 0.297 80 V C -0.989 174.985 176.094 -0.200 0.000 1.027 80 V CA -0.835 61.293 62.300 -0.286 0.000 0.855 80 V CB 1.805 33.496 31.823 -0.219 0.000 0.995 80 V HN 0.366 8.394 8.190 -0.271 0.000 0.424 81 Y N 5.906 126.193 120.300 -0.022 0.000 2.326 81 Y HA 0.352 nan 4.550 nan 0.000 0.333 81 Y C 0.700 176.584 175.900 -0.027 0.000 1.240 81 Y CA -1.256 56.846 58.100 0.004 0.000 1.365 81 Y CB 0.361 38.872 38.460 0.085 0.000 1.289 81 Y HN -0.185 7.880 8.280 -0.358 0.000 0.548 82 T N -2.259 112.398 114.554 0.171 0.000 2.900 82 T HA -0.048 nan 4.350 nan 0.000 0.307 82 T C 0.945 175.704 174.700 0.098 0.000 1.065 82 T CA -0.542 61.609 62.100 0.085 0.000 1.105 82 T CB 0.606 69.519 68.868 0.075 0.000 0.979 82 T HN 0.118 8.480 8.240 0.203 0.000 0.544 83 E N 3.008 123.242 120.200 0.056 0.000 2.110 83 E HA -0.399 nan 4.350 nan 0.000 0.193 83 E C 2.109 178.760 176.600 0.086 0.000 0.988 83 E CA 3.247 59.678 56.400 0.053 0.000 0.804 83 E CB -0.006 29.706 29.700 0.021 0.000 0.745 83 E HN 0.231 8.499 8.360 0.037 0.114 0.458 84 D N -0.559 119.888 120.400 0.078 0.000 2.182 84 D HA -0.228 nan 4.640 nan 0.000 0.201 84 D C 1.266 177.619 176.300 0.088 0.000 0.986 84 D CA 2.810 56.857 54.000 0.078 0.000 0.847 84 D CB -0.390 40.449 40.800 0.065 0.000 0.942 84 D HN 0.405 8.816 8.370 0.068 0.000 0.467 85 S N -2.926 112.836 115.700 0.103 0.000 2.528 85 S HA -0.051 nan 4.470 nan 0.000 0.219 85 S C -0.911 173.791 174.600 0.170 0.000 0.985 85 S CA 1.147 59.412 58.200 0.109 0.000 0.914 85 S CB 1.235 64.487 63.200 0.087 0.000 0.776 85 S HN -0.488 7.760 8.310 0.106 0.125 0.526 86 Y N 2.697 122.989 120.300 -0.012 0.000 2.544 86 Y HA 0.527 nan 4.550 nan 0.000 0.347 86 Y C -3.249 172.630 175.900 -0.035 0.000 1.089 86 Y CA -3.723 54.305 58.100 -0.121 0.000 1.230 86 Y CB 0.793 39.020 38.460 -0.388 0.000 1.101 86 Y HN -0.652 7.586 8.280 0.187 0.154 0.641 87 P HA 0.039 nan 4.420 nan 0.000 0.272 87 P C -0.985 176.413 177.300 0.162 0.000 1.230 87 P CA -0.590 62.612 63.100 0.170 0.000 0.788 87 P CB 0.658 32.442 31.700 0.141 0.000 0.949 88 Y N 2.512 122.818 120.300 0.011 0.000 2.390 88 Y HA -0.388 nan 4.550 nan 0.000 0.428 88 Y C 0.696 176.614 175.900 0.030 0.000 1.338 88 Y CA 1.843 59.938 58.100 -0.007 0.000 1.977 88 Y CB 0.661 39.141 38.460 0.034 0.000 1.730 88 Y HN 0.053 8.489 8.280 0.260 0.000 0.674 89 E N -4.717 115.482 120.200 -0.002 0.000 4.289 89 E HA -0.242 nan 4.350 nan 0.000 0.375 89 E C 0.336 176.930 176.600 -0.009 0.000 0.624 89 E CA 0.220 56.617 56.400 -0.005 0.000 1.443 89 E CB -1.658 28.034 29.700 -0.013 0.000 1.807 89 E HN 0.685 9.027 8.360 -0.030 0.000 0.378 90 G N -2.880 105.916 108.800 -0.006 0.000 2.132 90 G HA2 -0.325 nan 3.960 nan 0.000 0.234 90 G HA3 -0.325 nan 3.960 nan 0.000 0.234 90 G C -1.318 173.575 174.900 -0.011 0.000 0.989 90 G CA -0.030 45.069 45.100 -0.001 0.000 0.676 90 G HN 0.266 8.552 8.290 -0.006 0.000 0.522 91 I N -0.589 119.964 120.570 -0.030 0.000 2.608 91 I HA 0.086 nan 4.170 nan 0.000 0.295 91 I C -2.420 173.665 176.117 -0.053 0.000 1.049 91 I CA -1.144 60.137 61.300 -0.031 0.000 1.063 91 I CB 2.118 40.102 38.000 -0.028 0.000 1.248 91 I HN -0.804 7.379 8.210 -0.046 0.000 0.424 92 S N 6.707 122.382 115.700 -0.040 0.000 2.438 92 S HA 0.382 nan 4.470 nan 0.000 0.316 92 S C -1.996 172.582 174.600 -0.036 0.000 1.084 92 S CA -3.352 54.816 58.200 -0.055 0.000 1.107 92 S CB 0.843 64.025 63.200 -0.030 0.000 0.981 92 S HN 0.026 8.321 8.310 -0.025 0.000 0.466 93 P HA 0.365 nan 4.420 nan 0.000 0.272 93 P C -2.217 175.097 177.300 0.023 0.000 1.230 93 P CA -1.514 61.585 63.100 -0.002 0.000 0.788 93 P CB -0.706 30.998 31.700 0.007 0.000 0.949 94 P HA -0.134 nan 4.420 nan 0.000 0.265 94 P C -0.522 176.835 177.300 0.096 0.000 1.187 94 P CA -0.375 62.754 63.100 0.049 0.000 0.766 94 P CB 0.232 31.955 31.700 0.038 0.000 0.820 95 c N 2.840 121.507 118.600 0.112 0.000 2.611 95 c HA -0.083 nan 4.570 nan 0.000 0.416 95 c C 0.455 174.662 174.090 0.195 0.000 1.366 95 c CA -0.137 56.309 56.329 0.195 0.000 1.761 95 c CB -0.014 42.599 42.510 0.171 0.000 2.619 95 c HN 0.422 8.701 8.230 0.081 0.000 0.606 96 T N 5.703 120.408 114.554 0.252 0.000 2.770 96 T HA 0.269 nan 4.350 nan 0.000 0.283 96 T C 1.032 175.859 174.700 0.213 0.000 0.988 96 T CA -0.847 61.327 62.100 0.123 0.000 0.957 96 T CB 1.229 70.081 68.868 -0.028 0.000 0.930 96 T HN 0.226 8.726 8.240 0.433 0.000 0.443 97 T N 1.162 115.796 114.554 0.134 0.000 3.081 97 T HA 0.148 nan 4.350 nan 0.000 0.250 97 T C 0.059 174.791 174.700 0.052 0.000 1.100 97 T CA 0.190 62.395 62.100 0.175 0.000 1.038 97 T CB -0.221 68.733 68.868 0.144 0.000 0.962 97 T HN 0.425 8.714 8.240 0.081 0.000 0.516 98 S N -1.391 114.216 115.700 -0.154 0.000 2.740 98 S HA 0.278 nan 4.470 nan 0.000 0.300 98 S C -0.583 173.587 174.600 -0.717 0.000 1.147 98 S CA -1.200 56.821 58.200 -0.299 0.000 0.871 98 S CB 2.099 65.190 63.200 -0.181 0.000 1.173 98 S HN -0.726 7.480 8.310 -0.173 0.000 0.510 99 G N -0.227 108.222 108.800 -0.585 0.000 2.147 99 G HA2 -0.243 nan 3.960 nan 0.000 0.244 99 G HA3 -0.243 nan 3.960 nan 0.000 0.244 99 G C -1.426 173.007 174.900 -0.778 0.000 1.005 99 G CA 0.691 45.424 45.100 -0.612 0.000 0.713 99 G HN 0.493 8.553 8.290 -0.384 0.000 0.515 100 H N -1.662 117.168 119.070 -0.399 0.000 2.869 100 H HA 0.488 nan 4.556 nan 0.000 0.342 100 H C -1.316 173.826 175.328 -0.310 0.000 1.250 100 H CA -1.724 54.030 56.048 -0.490 0.000 1.217 100 H CB 2.502 31.616 29.762 -1.081 0.000 1.917 100 H HN -0.621 7.334 8.280 -0.541 0.000 0.586 101 T N 2.632 117.173 114.554 -0.021 0.000 2.876 101 T HA 0.318 nan 4.350 nan 0.000 0.289 101 T C -1.242 173.579 174.700 0.201 0.000 1.014 101 T CA -0.488 61.652 62.100 0.067 0.000 0.986 101 T CB 2.347 71.246 68.868 0.052 0.000 1.021 101 T HN 0.063 8.320 8.240 0.028 0.000 0.458 102 V N 3.423 123.444 119.914 0.179 0.000 2.488 102 V HA 0.400 nan 4.120 nan 0.000 0.277 102 V C -0.124 175.977 176.094 0.011 0.000 1.046 102 V CA 0.006 62.387 62.300 0.135 0.000 0.986 102 V CB -0.250 31.613 31.823 0.067 0.000 0.989 102 V HN 0.490 8.753 8.190 0.121 0.000 0.475 106 T N -3.187 110.967 114.554 -0.667 0.000 2.903 106 T HA 0.793 nan 4.350 nan 0.000 0.299 106 T C -1.356 173.326 174.700 -0.029 0.000 1.093 106 T CA -0.906 61.071 62.100 -0.205 0.000 1.002 106 T CB 2.063 70.892 68.868 -0.066 0.000 1.127 106 T HN -0.128 7.562 8.240 -0.917 0.000 0.488 107 I N -4.702 115.861 120.570 -0.011 0.000 2.934 107 I HA 0.677 nan 4.170 nan 0.000 0.306 107 I C -0.654 175.478 176.117 0.024 0.000 1.110 107 I CA -2.309 59.011 61.300 0.034 0.000 1.019 107 I CB 3.211 41.219 38.000 0.012 0.000 1.227 107 I HN -0.196 7.987 8.210 -0.044 0.000 0.434 108 T N -1.469 113.103 114.554 0.031 0.000 3.015 108 T HA 0.363 nan 4.350 nan 0.000 0.250 108 T C 0.350 175.061 174.700 0.017 0.000 1.057 108 T CA -0.461 61.652 62.100 0.021 0.000 1.066 108 T CB 0.611 69.494 68.868 0.026 0.000 0.959 108 T HN 0.829 8.986 8.240 0.038 0.105 0.488 109 G N 2.134 110.945 108.800 0.018 0.000 2.393 109 G HA2 0.107 nan 3.960 nan 0.000 0.264 109 G HA3 0.107 nan 3.960 nan 0.000 0.264 109 G C -2.999 171.916 174.900 0.025 0.000 1.221 109 G CA 0.709 45.829 45.100 0.033 0.000 0.912 109 G HN -0.809 7.486 8.290 0.009 0.000 0.483 110 H N -3.207 115.801 119.070 -0.104 0.000 3.064 110 H HA 0.721 nan 4.556 nan 0.000 0.352 110 H C -1.973 173.289 175.328 -0.110 0.000 1.260 110 H CA -1.365 54.556 56.048 -0.211 0.000 1.160 110 H CB 3.187 32.742 29.762 -0.344 0.000 1.879 110 H HN -0.198 8.026 8.280 -0.093 0.000 0.544 111 V N -3.428 116.376 119.914 -0.184 0.000 2.815 111 V HA 0.600 nan 4.120 nan 0.000 0.314 111 V C -1.721 174.288 176.094 -0.141 0.000 1.064 111 V CA -2.479 59.700 62.300 -0.200 0.000 0.952 111 V CB 2.736 34.497 31.823 -0.103 0.000 1.020 111 V HN 0.866 8.982 8.190 -0.123 0.000 0.439 112 E N 3.420 123.540 120.200 -0.133 0.000 2.158 112 E HA 0.675 nan 4.350 nan 0.000 0.271 112 E C -0.949 175.565 176.600 -0.144 0.000 0.911 112 E CA -1.101 55.255 56.400 -0.073 0.000 0.767 112 E CB 2.100 31.797 29.700 -0.006 0.000 1.120 112 E HN 0.191 8.460 8.360 -0.152 0.000 0.405 113 L N 3.963 125.069 121.223 -0.194 0.000 2.421 113 L HA 0.389 nan 4.340 nan 0.000 0.263 113 L C -1.132 175.673 176.870 -0.108 0.000 1.122 113 L CA -2.518 52.190 54.840 -0.220 0.000 0.804 113 L CB -0.597 41.262 42.059 -0.334 0.000 1.150 113 L HN 0.249 8.377 8.230 -0.171 0.000 0.457 114 P HA -0.049 nan 4.420 nan 0.000 0.268 114 P C -0.959 176.331 177.300 -0.017 0.000 1.208 114 P CA -0.230 62.855 63.100 -0.024 0.000 0.777 114 P CB 0.482 32.184 31.700 0.002 0.000 0.875 115 Q N 1.189 120.986 119.800 -0.004 0.000 3.254 115 Q HA -0.110 nan 4.340 nan 0.000 0.315 115 Q C -1.584 174.432 176.000 0.026 0.000 1.405 115 Q CA 0.039 55.844 55.803 0.004 0.000 0.966 115 Q CB -1.178 27.562 28.738 0.004 0.000 1.706 115 Q HN 0.305 8.573 8.270 -0.002 0.000 0.525 116 D N -0.998 119.425 120.400 0.038 0.000 2.764 116 D HA 0.152 nan 4.640 nan 0.000 0.227 116 D C -0.344 176.018 176.300 0.104 0.000 1.347 116 D CA -0.340 53.698 54.000 0.063 0.000 0.953 116 D CB 2.735 43.565 40.800 0.050 0.000 1.476 116 D HN -0.310 8.024 8.370 0.029 0.054 0.585 117 E N 6.083 126.377 120.200 0.156 0.000 2.118 117 E HA -0.369 nan 4.350 nan 0.000 0.195 117 E C 1.009 177.748 176.600 0.232 0.000 0.992 117 E CA 3.737 60.318 56.400 0.301 0.000 0.804 117 E CB -0.006 29.900 29.700 0.344 0.000 0.741 117 E HN 0.710 9.150 8.360 0.134 0.000 0.458 118 A N -1.178 121.700 122.820 0.097 0.000 1.930 118 A HA -0.228 nan 4.320 nan 0.000 0.217 118 A C 2.331 179.950 177.584 0.058 0.000 1.175 118 A CA 2.929 54.980 52.037 0.024 0.000 0.627 118 A CB -0.778 18.226 19.000 0.006 0.000 0.815 118 A HN -0.427 7.896 8.150 0.086 -0.121 0.443 119 Q N -0.930 118.923 119.800 0.088 0.000 2.083 119 Q HA -0.298 nan 4.340 nan 0.000 0.198 119 Q C 2.568 178.661 176.000 0.154 0.000 0.969 119 Q CA 2.906 58.772 55.803 0.105 0.000 0.838 119 Q CB 0.175 28.960 28.738 0.079 0.000 0.900 119 Q HN -0.297 8.329 8.270 0.084 -0.305 0.436 120 I N 0.074 120.738 120.570 0.156 0.000 2.163 120 I HA -0.562 nan 4.170 nan 0.000 0.243 120 I C 1.494 177.803 176.117 0.319 0.000 1.085 120 I CA 3.848 65.254 61.300 0.178 0.000 1.347 120 I CB -0.276 37.787 38.000 0.105 0.000 1.044 120 I HN 0.304 8.597 8.210 0.139 0.000 0.408 121 A N -1.411 121.613 122.820 0.339 0.000 1.902 121 A HA -0.359 nan 4.320 nan 0.000 0.217 121 A C 1.681 179.352 177.584 0.145 0.000 1.181 121 A CA 3.242 55.370 52.037 0.151 0.000 0.623 121 A CB -1.094 17.649 19.000 -0.427 0.000 0.818 121 A HN 0.096 8.439 8.150 0.320 0.000 0.443 122 A N -1.693 121.214 122.820 0.146 0.000 1.930 122 A HA -0.231 nan 4.320 nan 0.000 0.217 122 A C 1.721 179.463 177.584 0.263 0.000 1.175 122 A CA 2.679 54.818 52.037 0.169 0.000 0.627 122 A CB -0.707 18.370 19.000 0.130 0.000 0.815 122 A HN -0.448 7.695 8.150 0.126 0.083 0.443 123 W N -0.449 120.926 121.300 0.126 0.000 2.408 123 W HA -0.314 nan 4.660 nan 0.000 0.311 123 W C 1.292 177.923 176.519 0.188 0.000 1.190 123 W CA 3.596 61.016 57.345 0.125 0.000 1.321 123 W CB 0.641 30.154 29.460 0.088 0.000 1.143 123 W HN -0.544 7.895 8.180 0.431 0.000 0.501 124 L N -0.224 121.400 121.223 0.668 0.000 2.021 124 L HA -0.550 nan 4.340 nan 0.000 0.215 124 L C 2.472 179.750 176.870 0.680 0.000 1.074 124 L CA 3.159 58.392 54.840 0.655 0.000 0.760 124 L CB -1.049 41.408 42.059 0.665 0.000 0.889 124 L HN -0.074 8.543 8.230 0.644 0.000 0.433 125 A N -2.533 120.634 122.820 0.578 0.000 1.978 125 A HA -0.308 nan 4.320 nan 0.000 0.220 125 A C 0.842 178.674 177.584 0.414 0.000 1.170 125 A CA 2.969 55.293 52.037 0.479 0.000 0.636 125 A CB -0.201 19.020 19.000 0.369 0.000 0.810 125 A HN -0.143 8.321 8.150 0.523 0.000 0.448 126 V N -4.136 115.931 119.914 0.255 0.000 2.788 126 V HA -0.088 nan 4.120 nan 0.000 0.241 126 V C 1.647 177.733 176.094 -0.013 0.000 1.083 126 V CA 2.065 64.429 62.300 0.107 0.000 1.103 126 V CB 0.557 32.354 31.823 -0.043 0.000 0.800 126 V HN -0.466 7.710 8.190 0.206 0.138 0.476 127 N N -3.291 115.252 118.700 -0.263 0.000 2.282 127 N HA 0.100 nan 4.740 nan 0.000 0.185 127 N C -0.443 174.805 175.510 -0.438 0.000 1.099 127 N CA 0.293 52.993 53.050 -0.583 0.000 0.878 127 N CB 1.560 39.091 38.487 -1.594 0.000 0.993 127 N HN 0.312 8.562 8.380 -0.218 0.000 0.481 128 G N -0.492 108.143 108.800 -0.274 0.000 2.483 128 G HA2 -0.199 nan 3.960 nan 0.000 0.521 128 G HA3 -0.199 nan 3.960 nan 0.000 0.521 128 G C -3.251 171.598 174.900 -0.085 0.000 1.278 128 G CA -0.968 43.725 45.100 -0.679 0.000 0.965 128 G HN -0.324 7.891 8.290 0.073 0.118 0.504 129 P HA -0.031 nan 4.420 nan 0.000 0.266 129 P C -1.531 175.860 177.300 0.152 0.000 1.195 129 P CA 0.173 63.335 63.100 0.103 0.000 0.768 129 P CB 0.359 32.108 31.700 0.081 0.000 0.838 130 V N 3.298 123.288 119.914 0.127 0.000 2.604 130 V HA 0.274 nan 4.120 nan 0.000 0.305 130 V C -1.292 174.816 176.094 0.023 0.000 1.043 130 V CA -1.811 60.514 62.300 0.041 0.000 0.888 130 V CB 3.736 35.544 31.823 -0.026 0.000 0.995 130 V HN -0.122 8.149 8.190 0.136 0.000 0.429 131 A N 7.135 129.984 122.820 0.049 0.000 2.401 131 A HA 0.705 nan 4.320 nan 0.000 0.259 131 A C -2.070 175.497 177.584 -0.029 0.000 1.103 131 A CA -0.217 51.845 52.037 0.042 0.000 0.789 131 A CB 0.758 19.840 19.000 0.136 0.000 1.035 131 A HN 0.602 8.793 8.150 0.069 0.000 0.491 132 V N 2.152 122.022 119.914 -0.074 0.000 3.049 132 V HA 0.378 nan 4.120 nan 0.000 0.309 132 V C -2.331 173.689 176.094 -0.122 0.000 1.148 132 V CA -1.406 60.831 62.300 -0.106 0.000 0.990 132 V CB 4.830 36.564 31.823 -0.148 0.000 1.039 132 V HN 0.419 8.562 8.190 -0.079 0.000 0.430 133 A N 4.005 126.756 122.820 -0.115 0.000 2.340 133 A HA 1.018 nan 4.320 nan 0.000 0.331 133 A C -1.569 175.936 177.584 -0.131 0.000 1.140 133 A CA -1.862 50.097 52.037 -0.131 0.000 0.801 133 A CB 1.894 20.836 19.000 -0.097 0.000 1.234 133 A HN -0.189 7.900 8.150 -0.102 0.000 0.469 134 V N -5.632 114.177 119.914 -0.175 0.000 3.181 134 V HA 0.648 nan 4.120 nan 0.000 0.308 134 V C -1.998 173.969 176.094 -0.211 0.000 1.214 134 V CA -2.645 59.548 62.300 -0.178 0.000 1.053 134 V CB 3.619 35.299 31.823 -0.237 0.000 1.069 134 V HN 0.555 8.624 8.190 -0.202 0.000 0.441 135 D N 1.256 121.548 120.400 -0.181 0.000 2.347 135 D HA 0.296 nan 4.640 nan 0.000 0.235 135 D C -1.566 174.510 176.300 -0.374 0.000 1.149 135 D CA -1.100 52.796 54.000 -0.174 0.000 0.850 135 D CB 1.162 41.925 40.800 -0.063 0.000 1.061 135 D HN -0.120 8.071 8.370 -0.114 0.111 0.487 140 S N 2.781 118.628 115.700 0.246 0.000 2.562 140 S HA 0.003 nan 4.470 nan 0.000 0.221 140 S C 1.148 176.071 174.600 0.538 0.000 0.975 140 S CA 1.206 59.611 58.200 0.342 0.000 0.918 140 S CB -0.193 63.196 63.200 0.314 0.000 0.772 140 S HN 0.309 8.753 8.310 0.223 0.000 0.531 141 W N 2.325 123.796 121.300 0.284 0.000 2.525 141 W HA -0.045 nan 4.660 nan 0.000 0.259 141 W C 1.045 177.967 176.519 0.672 0.000 1.253 141 W CA 1.965 59.603 57.345 0.489 0.000 1.262 141 W CB -1.114 28.598 29.460 0.419 0.000 1.122 141 W HN -0.438 7.958 8.180 0.650 0.173 0.607 142 M N -2.544 117.419 119.600 0.604 0.000 2.557 142 M HA -0.159 nan 4.480 nan 0.000 0.259 142 M C 1.342 177.861 176.300 0.365 0.000 1.086 142 M CA 1.479 57.040 55.300 0.434 0.000 1.096 142 M CB -0.861 31.836 32.600 0.161 0.000 1.424 142 M HN -0.422 8.116 8.290 0.467 0.033 0.488 143 T N -5.083 109.672 114.554 0.336 0.000 3.086 143 T HA 0.106 nan 4.350 nan 0.000 0.250 143 T C -0.241 174.575 174.700 0.192 0.000 1.074 143 T CA -0.441 61.787 62.100 0.214 0.000 0.988 143 T CB -0.169 68.796 68.868 0.162 0.000 0.988 143 T HN -0.274 8.153 8.240 0.387 0.045 0.530 144 Y N 4.776 125.154 120.300 0.130 0.000 2.436 144 Y HA -0.137 nan 4.550 nan 0.000 0.336 144 Y C -0.620 175.127 175.900 -0.255 0.000 1.049 144 Y CA 0.429 58.474 58.100 -0.090 0.000 1.294 144 Y CB 1.013 39.355 38.460 -0.196 0.000 1.179 144 Y HN -0.594 7.847 8.280 0.540 0.163 0.520 145 T N 3.435 117.549 114.554 -0.732 0.000 3.018 145 T HA 0.162 nan 4.350 nan 0.000 0.246 145 T C -0.882 173.280 174.700 -0.897 0.000 1.026 145 T CA -0.745 60.966 62.100 -0.647 0.000 1.081 145 T CB 1.205 69.869 68.868 -0.340 0.000 0.970 145 T HN -0.133 7.742 8.240 -0.608 0.000 0.475 146 G N 0.141 108.183 108.800 -1.263 0.000 2.320 146 G HA2 -0.064 nan 3.960 nan 0.000 0.297 146 G HA3 -0.064 nan 3.960 nan 0.000 0.297 146 G C -1.318 173.266 174.900 -0.527 0.000 1.344 146 G CA -0.235 44.352 45.100 -0.856 0.000 0.851 146 G HN -0.832 6.608 8.290 -1.416 0.000 0.567 147 G N -1.924 106.735 108.800 -0.235 0.000 2.698 147 G HA2 -0.368 nan 3.960 nan 0.000 0.225 147 G HA3 -0.368 nan 3.960 nan 0.000 0.225 147 G C -2.083 172.804 174.900 -0.021 0.000 1.345 147 G CA -0.648 44.379 45.100 -0.121 0.000 0.871 147 G HN -0.390 8.122 8.290 -0.201 -0.342 0.540 148 V N 1.589 121.482 119.914 -0.034 0.000 2.364 148 V HA 0.235 nan 4.120 nan 0.000 0.272 148 V C -0.131 176.004 176.094 0.069 0.000 1.036 148 V CA -0.463 61.832 62.300 -0.008 0.000 0.880 148 V CB 0.207 32.024 31.823 -0.010 0.000 0.991 148 V HN 0.120 8.285 8.190 -0.042 0.000 0.460 152 S N 1.576 117.337 115.700 0.102 0.000 2.546 152 S HA 0.276 nan 4.470 nan 0.000 0.272 152 S C -2.139 172.541 174.600 0.133 0.000 1.140 152 S CA 0.188 58.452 58.200 0.105 0.000 0.920 152 S CB 3.551 66.803 63.200 0.087 0.000 1.083 152 S HN -0.496 7.827 8.310 0.106 0.051 0.476 153 c N 2.438 121.126 118.600 0.148 0.000 2.985 153 c HA 0.339 nan 4.570 nan 0.000 0.332 153 c C -1.148 173.038 174.090 0.161 0.000 1.164 153 c CA -0.487 55.959 56.329 0.195 0.000 1.347 153 c CB 1.984 44.647 42.510 0.255 0.000 1.764 153 c HN 0.318 8.626 8.230 0.130 0.000 0.489 154 V N 7.083 127.093 119.914 0.158 0.000 2.485 154 V HA -0.077 nan 4.120 nan 0.000 0.287 154 V C -1.347 174.803 176.094 0.094 0.000 1.022 154 V CA 1.326 63.692 62.300 0.109 0.000 1.067 154 V CB -0.077 31.805 31.823 0.099 0.000 0.967 154 V HN -0.048 8.259 8.190 0.196 0.000 0.479 155 S N 6.090 121.834 115.700 0.073 0.000 2.745 155 S HA 0.291 nan 4.470 nan 0.000 0.283 155 S C -1.363 173.260 174.600 0.038 0.000 1.170 155 S CA -1.178 57.058 58.200 0.059 0.000 1.119 155 S CB 1.870 65.113 63.200 0.073 0.000 1.035 155 S HN -0.042 8.308 8.310 0.068 0.000 0.483 156 A N 5.939 128.753 122.820 -0.010 0.000 2.524 156 A HA -0.063 nan 4.320 nan 0.000 0.250 156 A C -0.834 176.728 177.584 -0.036 0.000 1.078 156 A CA 0.308 52.333 52.037 -0.020 0.000 0.761 156 A CB 0.490 19.479 19.000 -0.020 0.000 1.012 156 A HN 0.476 8.923 8.150 -0.011 -0.304 0.500 157 L N 2.033 123.232 121.223 -0.041 0.000 2.410 157 L HA -0.126 nan 4.340 nan 0.000 0.273 157 L C -0.307 176.530 176.870 -0.055 0.000 1.144 157 L CA 1.106 55.912 54.840 -0.058 0.000 0.863 157 L CB 0.311 42.336 42.059 -0.055 0.000 1.140 157 L HN 0.216 8.426 8.230 -0.034 0.000 0.463 158 D N 0.987 121.350 120.400 -0.061 0.000 2.497 158 D HA 0.145 nan 4.640 nan 0.000 0.256 158 D C -0.584 175.735 176.300 0.031 0.000 1.273 158 D CA -0.206 53.778 54.000 -0.028 0.000 0.812 158 D CB 1.449 42.228 40.800 -0.034 0.000 1.190 158 D HN 0.564 8.880 8.370 -0.090 0.000 0.524 159 H N -0.934 118.042 119.070 -0.156 0.000 2.996 159 H HA 0.200 nan 4.556 nan 0.000 0.368 159 H C -1.715 173.512 175.328 -0.167 0.000 1.185 159 H CA -0.173 55.776 56.048 -0.165 0.000 1.160 159 H CB 3.657 33.250 29.762 -0.282 0.000 1.820 159 H HN -0.276 7.966 8.280 -0.064 0.000 0.547 160 G N 2.280 110.781 108.800 -0.499 0.000 2.415 160 G HA2 0.622 nan 3.960 nan 0.000 0.327 160 G HA3 0.622 nan 3.960 nan 0.000 0.327 160 G C -2.010 172.570 174.900 -0.535 0.000 1.182 160 G CA -0.947 43.924 45.100 -0.382 0.000 0.924 160 G HN -0.418 7.583 8.290 -0.482 0.000 0.470 161 V N -1.873 117.832 119.914 -0.349 0.000 3.103 161 V HA 0.872 nan 4.120 nan 0.000 0.311 161 V C -2.338 173.691 176.094 -0.109 0.000 1.322 161 V CA -2.641 59.508 62.300 -0.251 0.000 1.063 161 V CB 3.638 35.360 31.823 -0.168 0.000 1.090 161 V HN 0.696 8.736 8.190 -0.249 0.000 0.462 162 L N -1.117 120.080 121.223 -0.043 0.000 2.356 162 L HA 0.860 nan 4.340 nan 0.000 0.277 162 L C -2.196 174.715 176.870 0.068 0.000 0.996 162 L CA -1.294 53.556 54.840 0.017 0.000 0.822 162 L CB 3.619 45.703 42.059 0.042 0.000 1.256 162 L HN -0.343 7.861 8.230 -0.044 0.000 0.413 163 L N 7.919 129.175 121.223 0.056 0.000 2.278 163 L HA 0.436 nan 4.340 nan 0.000 0.287 163 L C -0.850 176.160 176.870 0.235 0.000 1.072 163 L CA 0.075 54.970 54.840 0.092 0.000 0.819 163 L CB 0.951 42.953 42.059 -0.095 0.000 1.176 163 L HN 0.635 8.879 8.230 0.023 0.000 0.435 164 V N 0.818 120.937 119.914 0.342 0.000 3.477 164 V HA 0.647 nan 4.120 nan 0.000 0.297 164 V C -1.221 175.175 176.094 0.503 0.000 1.433 164 V CA -1.931 60.623 62.300 0.424 0.000 1.052 164 V CB 0.432 32.490 31.823 0.392 0.000 0.895 164 V HN 0.874 9.274 8.190 0.350 0.000 0.438 165 G N -1.174 107.931 108.800 0.509 0.000 2.322 165 G HA2 0.537 nan 3.960 nan 0.000 0.295 165 G HA3 0.537 nan 3.960 nan 0.000 0.295 165 G C -3.592 171.627 174.900 0.531 0.000 1.369 165 G CA 1.100 46.445 45.100 0.407 0.000 0.821 165 G HN -0.843 7.774 8.290 0.544 0.000 0.536 166 Y N -5.500 114.892 120.300 0.153 0.000 2.592 166 Y HA 0.637 nan 4.550 nan 0.000 0.334 166 Y C -0.667 175.059 175.900 -0.289 0.000 1.136 166 Y CA -1.821 56.228 58.100 -0.084 0.000 1.042 166 Y CB 1.307 39.569 38.460 -0.329 0.000 1.325 166 Y HN 0.340 8.454 8.280 -0.276 0.000 0.457 167 A N 1.263 124.112 122.820 0.049 0.000 1.962 167 A HA -0.449 nan 4.320 nan 0.000 0.239 167 A C 0.991 178.598 177.584 0.039 0.000 1.810 167 A CA 2.566 54.624 52.037 0.036 0.000 0.738 167 A CB -0.459 18.565 19.000 0.040 0.000 0.839 167 A HN 0.538 8.733 8.150 0.075 0.000 0.533 168 V N 1.677 121.635 119.914 0.073 0.000 2.378 168 V HA 0.238 nan 4.120 nan 0.000 0.288 168 V C -2.418 173.724 176.094 0.081 0.000 1.016 168 V CA -2.182 60.160 62.300 0.071 0.000 0.840 168 V CB 0.345 32.221 31.823 0.089 0.000 0.994 168 V HN -0.280 7.978 8.190 0.114 0.000 0.431 169 P HA 0.000 nan 4.420 nan 0.000 0.265 169 P C -1.915 175.348 177.300 -0.062 0.000 1.187 169 P CA -0.085 62.938 63.100 -0.129 0.000 0.766 169 P CB 0.195 31.802 31.700 -0.155 0.000 0.820 170 Y N -3.805 116.445 120.300 -0.083 0.000 2.609 170 Y HA 0.622 nan 4.550 nan 0.000 0.342 170 Y C -2.123 173.751 175.900 -0.044 0.000 1.058 170 Y CA -2.646 55.429 58.100 -0.042 0.000 1.055 170 Y CB 2.207 40.687 38.460 0.034 0.000 1.292 170 Y HN -0.319 7.588 8.280 -0.622 0.000 0.476 171 W N -1.908 119.604 121.300 0.353 0.000 2.516 171 W HA 0.390 nan 4.660 nan 0.000 0.343 171 W C -0.394 176.326 176.519 0.334 0.000 1.094 171 W CA -1.666 55.859 57.345 0.300 0.000 1.250 171 W CB 3.365 32.954 29.460 0.215 0.000 1.308 171 W HN 0.458 8.937 8.180 0.498 0.000 0.588 172 I N 1.503 122.435 120.570 0.603 0.000 2.362 172 I HA 0.571 nan 4.170 nan 0.000 0.289 172 I C -1.490 174.859 176.117 0.386 0.000 0.994 172 I CA -0.604 60.947 61.300 0.418 0.000 1.158 172 I CB 1.430 39.636 38.000 0.343 0.000 1.315 172 I HN 0.673 9.300 8.210 0.695 0.000 0.451 173 I N 6.583 127.347 120.570 0.323 0.000 2.465 173 I HA 0.492 nan 4.170 nan 0.000 0.291 173 I C -1.893 174.343 176.117 0.198 0.000 1.014 173 I CA -1.561 59.883 61.300 0.240 0.000 1.093 173 I CB 3.305 41.400 38.000 0.158 0.000 1.267 173 I HN 0.925 9.303 8.210 0.280 0.000 0.431 174 K N 6.689 127.129 120.400 0.067 0.000 2.258 174 K HA 0.239 nan 4.320 nan 0.000 0.284 174 K C -1.696 174.772 176.600 -0.220 0.000 1.051 174 K CA -0.211 55.883 56.287 -0.322 0.000 0.923 174 K CB 1.352 33.748 32.500 -0.175 0.000 1.046 174 K HN 0.443 8.773 8.250 0.132 0.000 0.474 175 N N 5.744 124.279 118.700 -0.276 0.000 2.592 175 N HA 0.264 nan 4.740 nan 0.000 0.292 175 N C -1.773 173.531 175.510 -0.342 0.000 1.260 175 N CA -1.691 51.169 53.050 -0.316 0.000 0.910 175 N CB 3.191 41.401 38.487 -0.462 0.000 1.257 175 N HN -0.129 8.037 8.380 -0.356 0.000 0.569 176 S N -0.646 114.775 115.700 -0.465 0.000 2.592 176 S HA 0.228 nan 4.470 nan 0.000 0.243 176 S C -0.342 174.134 174.600 -0.205 0.000 1.160 176 S CA -0.966 56.994 58.200 -0.400 0.000 1.145 176 S CB -0.525 62.290 63.200 -0.641 0.000 0.909 176 S HN 0.482 8.429 8.310 -0.605 0.000 0.487 177 W N 0.640 121.776 121.300 -0.273 0.000 1.903 177 W HA 0.227 nan 4.660 nan 0.000 0.349 177 W C -0.526 175.950 176.519 -0.071 0.000 0.814 177 W CA -2.375 54.821 57.345 -0.248 0.000 2.728 177 W CB -1.213 27.988 29.460 -0.432 0.000 1.621 177 W HN -0.267 7.855 8.180 -0.097 0.000 0.644 178 T N -4.488 110.130 114.554 0.108 0.000 0.541 178 T HA -0.273 nan 4.350 nan 0.000 0.774 178 T C 1.077 175.876 174.700 0.165 0.000 0.992 178 T CA 0.932 63.095 62.100 0.105 0.000 4.077 178 T CB -1.023 67.907 68.868 0.104 0.000 2.303 178 T HN -0.515 7.667 8.240 0.014 0.067 0.398 179 T N -4.020 110.612 114.554 0.130 0.000 2.962 179 T HA -0.222 nan 4.350 nan 0.000 0.270 179 T C 1.746 176.542 174.700 0.159 0.000 1.088 179 T CA 2.680 64.866 62.100 0.143 0.000 1.127 179 T CB -0.365 68.568 68.868 0.108 0.000 0.883 179 T HN 0.416 8.715 8.240 0.099 0.000 0.493 180 Q N -0.795 119.103 119.800 0.163 0.000 2.488 180 Q HA -0.166 nan 4.340 nan 0.000 0.211 180 Q C -0.013 176.115 176.000 0.214 0.000 0.967 180 Q CA 0.500 56.392 55.803 0.149 0.000 0.926 180 Q CB -0.301 28.511 28.738 0.123 0.000 0.992 180 Q HN -0.449 7.866 8.270 0.157 0.049 0.506 181 W N -0.345 121.022 121.300 0.112 0.000 2.512 181 W HA -0.069 nan 4.660 nan 0.000 0.335 181 W C -0.879 175.734 176.519 0.156 0.000 1.088 181 W CA 0.539 57.982 57.345 0.164 0.000 1.236 181 W CB 1.803 31.433 29.460 0.282 0.000 1.307 181 W HN -0.842 7.528 8.180 0.426 0.065 0.567 182 G N 5.987 114.265 108.800 -0.869 0.000 2.594 182 G HA2 -0.554 nan 3.960 nan 0.000 0.297 182 G HA3 -0.554 nan 3.960 nan 0.000 0.297 182 G C -0.477 174.250 174.900 -0.290 0.000 1.273 182 G CA 0.463 45.101 45.100 -0.771 0.000 0.974 182 G HN 0.198 7.913 8.290 -0.958 0.000 0.552 183 E N 3.864 124.011 120.200 -0.089 0.000 1.856 183 E HA -0.023 nan 4.350 nan 0.000 0.263 183 E C -0.341 176.327 176.600 0.113 0.000 1.137 183 E CA -0.856 55.538 56.400 -0.010 0.000 1.007 183 E CB -0.755 28.958 29.700 0.022 0.000 1.117 183 E HN -0.173 8.200 8.360 0.022 0.000 0.438 184 E N 4.090 124.344 120.200 0.090 0.000 2.476 184 E HA -0.418 nan 4.350 nan 0.000 0.251 184 E C -0.449 176.296 176.600 0.241 0.000 1.130 184 E CA 0.639 57.134 56.400 0.158 0.000 0.736 184 E CB -1.722 28.073 29.700 0.158 0.000 1.298 184 E HN 0.201 8.575 8.360 0.023 0.000 0.400 185 G N -6.942 101.991 108.800 0.222 0.000 2.195 185 G HA2 -0.411 nan 3.960 nan 0.000 0.246 185 G HA3 -0.411 nan 3.960 nan 0.000 0.246 185 G C -0.923 174.041 174.900 0.106 0.000 0.984 185 G CA 0.064 45.295 45.100 0.218 0.000 0.633 185 G HN 0.252 8.644 8.290 0.186 0.009 0.525 186 Y N -0.017 120.380 120.300 0.162 0.000 2.488 186 Y HA 0.729 nan 4.550 nan 0.000 0.325 186 Y C -1.886 174.017 175.900 0.004 0.000 1.204 186 Y CA -0.090 58.076 58.100 0.110 0.000 1.229 186 Y CB 2.682 41.179 38.460 0.063 0.000 1.274 186 Y HN -0.532 7.761 8.280 0.350 0.197 0.493 187 I N -1.142 119.456 120.570 0.047 0.000 2.686 187 I HA 0.512 nan 4.170 nan 0.000 0.295 187 I C -2.548 173.458 176.117 -0.185 0.000 1.114 187 I CA -2.034 59.037 61.300 -0.381 0.000 1.038 187 I CB 3.967 41.388 38.000 -0.966 0.000 1.238 187 I HN 0.710 9.008 8.210 0.147 0.000 0.420 188 R N 6.641 127.031 120.500 -0.184 0.000 2.445 188 R HA 0.778 nan 4.340 nan 0.000 0.308 188 R C -1.360 174.907 176.300 -0.055 0.000 0.961 188 R CA -1.366 54.698 56.100 -0.059 0.000 0.862 188 R CB 1.949 32.118 30.300 -0.218 0.000 1.144 188 R HN -0.110 8.067 8.270 -0.156 0.000 0.447 189 I N -2.596 118.037 120.570 0.105 0.000 2.740 189 I HA 0.927 nan 4.170 nan 0.000 0.303 189 I C -1.774 174.489 176.117 0.243 0.000 1.044 189 I CA -2.942 58.441 61.300 0.138 0.000 1.064 189 I CB 4.121 42.229 38.000 0.180 0.000 1.249 189 I HN -0.143 8.210 8.210 0.239 0.000 0.433 190 A N 1.802 124.737 122.820 0.193 0.000 2.511 190 A HA -0.046 nan 4.320 nan 0.000 0.242 190 A C -1.992 175.697 177.584 0.176 0.000 1.069 190 A CA 0.489 52.626 52.037 0.167 0.000 0.763 190 A CB -0.013 19.062 19.000 0.124 0.000 1.001 190 A HN 0.335 8.580 8.150 0.159 0.000 0.498 191 K N 3.995 124.413 120.400 0.031 0.000 2.185 191 K HA 0.031 nan 4.320 nan 0.000 0.269 191 K C 0.274 176.841 176.600 -0.055 0.000 0.987 191 K CA -1.274 54.929 56.287 -0.139 0.000 0.865 191 K CB 0.888 32.990 32.500 -0.664 0.000 1.090 191 K HN -0.058 8.107 8.250 0.006 0.089 0.450 192 G N 6.441 115.266 108.800 0.041 0.000 2.284 192 G HA2 -0.178 nan 3.960 nan 0.000 0.201 192 G HA3 -0.178 nan 3.960 nan 0.000 0.201 192 G C -0.819 174.123 174.900 0.070 0.000 0.998 192 G CA 0.028 45.148 45.100 0.034 0.000 0.651 192 G HN 0.398 9.254 8.290 0.156 -0.472 0.489 199 Q N 0.481 120.390 119.800 0.181 0.000 2.289 199 Q HA 0.097 nan 4.340 nan 0.000 0.273 199 Q C 0.655 176.772 176.000 0.195 0.000 1.029 199 Q CA 0.093 56.008 55.803 0.185 0.000 0.896 199 Q CB 0.282 29.148 28.738 0.214 0.000 1.182 199 Q HN 0.243 8.645 8.270 0.219 0.000 0.385 200 c N 0.133 118.839 118.600 0.178 0.000 4.358 200 c HA -0.430 nan 4.570 nan 0.000 0.287 200 c C 0.062 174.198 174.090 0.077 0.000 1.414 200 c CA 0.355 56.778 56.329 0.157 0.000 1.949 200 c CB -3.204 39.479 42.510 0.288 0.000 1.274 200 c HN 0.833 9.158 8.230 0.159 0.000 0.793 201 L N -5.700 115.566 121.223 0.072 0.000 3.717 201 L HA -0.519 nan 4.340 nan 0.000 0.414 201 L C 0.872 177.752 176.870 0.018 0.000 1.228 201 L CA 0.459 55.322 54.840 0.038 0.000 0.918 201 L CB -2.773 39.293 42.059 0.010 0.000 1.865 201 L HN -0.281 7.962 8.230 0.092 0.042 0.922 202 V N 1.173 121.109 119.914 0.037 0.000 2.594 202 V HA -0.354 nan 4.120 nan 0.000 0.253 202 V C 0.563 176.616 176.094 -0.067 0.000 1.069 202 V CA 3.081 65.364 62.300 -0.029 0.000 1.082 202 V CB -0.388 31.417 31.823 -0.029 0.000 0.680 202 V HN -0.234 7.982 8.190 0.084 0.024 0.469 203 K N -4.307 116.090 120.400 -0.005 0.000 2.459 203 K HA -0.071 nan 4.320 nan 0.000 0.193 203 K C 1.802 178.389 176.600 -0.022 0.000 1.030 203 K CA 1.896 58.178 56.287 -0.009 0.000 1.026 203 K CB -0.180 32.349 32.500 0.049 0.000 0.809 203 K HN -0.068 8.533 8.250 0.035 -0.331 0.504 204 E N -1.118 119.069 120.200 -0.023 0.000 2.107 204 E HA -0.167 nan 4.350 nan 0.000 0.191 204 E C 0.469 177.050 176.600 -0.032 0.000 0.982 204 E CA 2.057 58.444 56.400 -0.021 0.000 0.809 204 E CB 0.196 29.886 29.700 -0.017 0.000 0.756 204 E HN -0.465 7.822 8.360 -0.023 0.059 0.459 205 E N -1.519 118.653 120.200 -0.046 0.000 3.386 205 E HA 0.104 nan 4.350 nan 0.000 0.236 205 E C -2.089 174.479 176.600 -0.053 0.000 1.227 205 E CA -0.612 55.762 56.400 -0.043 0.000 0.970 205 E CB -0.025 29.649 29.700 -0.043 0.000 1.343 205 E HN -0.272 8.055 8.360 -0.055 0.000 0.397 206 A N 2.570 125.350 122.820 -0.066 0.000 2.304 206 A HA 0.560 nan 4.320 nan 0.000 0.323 206 A C -1.435 176.099 177.584 -0.084 0.000 1.195 206 A CA -1.537 50.446 52.037 -0.091 0.000 0.826 206 A CB 1.569 20.485 19.000 -0.139 0.000 1.184 206 A HN -0.239 7.872 8.150 -0.064 0.000 0.496 207 S N 1.544 117.218 115.700 -0.043 0.000 2.656 207 S HA 0.869 nan 4.470 nan 0.000 0.273 207 S C -1.939 172.629 174.600 -0.053 0.000 1.168 207 S CA -1.057 57.134 58.200 -0.015 0.000 0.817 207 S CB 3.048 66.379 63.200 0.218 0.000 1.146 207 S HN 0.785 9.086 8.310 -0.015 0.000 0.475 208 S N -1.623 113.970 115.700 -0.180 0.000 2.537 208 S HA 0.485 nan 4.470 nan 0.000 0.270 208 S C -2.220 172.096 174.600 -0.472 0.000 1.142 208 S CA -0.824 57.219 58.200 -0.261 0.000 0.870 208 S CB 2.501 65.585 63.200 -0.194 0.000 1.112 208 S HN 0.322 8.543 8.310 -0.150 0.000 0.466 209 A N 4.056 126.483 122.820 -0.655 0.000 2.386 209 A HA 0.394 nan 4.320 nan 0.000 0.248 209 A C -1.225 176.278 177.584 -0.134 0.000 1.082 209 A CA -0.614 51.093 52.037 -0.550 0.000 0.789 209 A CB 0.736 19.477 19.000 -0.432 0.000 1.025 209 A HN 0.058 8.264 8.150 -0.498 -0.355 0.490 210 V N -1.607 118.273 119.914 -0.056 0.000 2.495 210 V HA 0.467 nan 4.120 nan 0.000 0.298 210 V C -1.494 174.628 176.094 0.048 0.000 1.031 210 V CA -2.044 60.276 62.300 0.034 0.000 0.871 210 V CB 2.533 34.383 31.823 0.045 0.000 0.988 210 V HN 0.159 8.208 8.190 -0.082 0.092 0.432 211 V N 4.538 124.505 119.914 0.088 0.000 3.083 211 V HA 0.512 nan 4.120 nan 0.000 0.306 211 V C 0.194 176.363 176.094 0.124 0.000 1.077 211 V CA 0.116 62.508 62.300 0.154 0.000 1.073 211 V CB 1.448 33.409 31.823 0.229 0.000 1.081 211 V HN 0.311 8.548 8.190 0.078 0.000 0.474 212 G N 0.000 108.902 108.800 0.169 0.000 5.446 212 G HA2 0.000 nan 3.960 nan 0.000 0.244 212 G HA3 0.000 nan 3.960 nan 0.000 0.244 212 G CA 0.000 45.175 45.100 0.125 0.000 0.502 212 G HN 0.000 8.448 8.290 0.263 0.000 0.925