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 1ejm_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXGX XXGXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.098 176.117 -0.032 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 16 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 17 V N 3.978 123.887 119.914 -0.008 0.000 2.435 17 V HA 0.712 4.832 4.120 0.000 0.000 0.290 17 V C 1.086 177.180 176.094 0.001 0.000 1.030 17 V CA 0.470 62.764 62.300 -0.009 0.000 0.881 17 V CB 1.420 33.245 31.823 0.002 0.000 0.983 17 V HN 1.140 nan 8.190 nan 0.000 0.445 18 G N 3.493 112.289 108.800 -0.006 0.000 2.160 18 G HA2 -0.150 3.810 3.960 0.000 0.000 0.251 18 G HA3 -0.150 3.810 3.960 0.000 0.000 0.251 18 G C 0.469 175.382 174.900 0.021 0.000 1.008 18 G CA 0.324 45.423 45.100 -0.002 0.000 0.724 18 G HN 1.298 nan 8.290 nan 0.000 0.514 19 G N -0.731 108.072 108.800 0.006 0.000 2.782 19 G HA2 0.899 4.859 3.960 0.000 0.000 0.201 19 G HA3 0.899 4.859 3.960 0.000 0.000 0.201 19 G C -0.364 174.577 174.900 0.069 0.000 1.374 19 G CA -0.368 44.728 45.100 -0.007 0.000 1.039 19 G HN 1.358 nan 8.290 nan 0.000 0.576 20 Y N -3.358 116.925 120.300 -0.027 0.000 2.625 20 Y HA 0.656 5.206 4.550 0.000 0.000 0.338 20 Y C -0.247 175.630 175.900 -0.039 0.000 1.123 20 Y CA -1.360 56.723 58.100 -0.028 0.000 1.046 20 Y CB 0.566 39.013 38.460 -0.023 0.000 1.299 20 Y HN 0.420 nan 8.280 nan 0.000 0.464 21 T N 2.543 117.172 114.554 0.124 0.000 2.817 21 T HA 0.171 4.521 4.350 0.000 0.000 0.295 21 T C -0.090 174.665 174.700 0.090 0.000 0.958 21 T CA -0.154 61.968 62.100 0.038 0.000 1.157 21 T CB -0.668 68.237 68.868 0.062 0.000 0.898 21 T HN 0.739 nan 8.240 nan 0.000 0.536 22 c N 4.108 122.665 118.600 -0.072 0.000 2.657 22 c HA 0.440 5.010 4.570 0.000 0.000 0.420 22 c C 1.784 175.896 174.090 0.037 0.000 1.323 22 c CA -0.992 55.320 56.329 -0.029 0.000 1.894 22 c CB -0.745 41.669 42.510 -0.159 0.000 2.681 22 c HN 1.036 nan 8.230 nan 0.000 0.613 23 G N 1.504 110.349 108.800 0.076 0.000 2.664 23 G HA2 0.454 4.414 3.960 0.000 0.000 0.242 23 G HA3 0.454 4.414 3.960 0.000 0.000 0.242 23 G C 0.115 175.022 174.900 0.013 0.000 1.225 23 G CA -0.011 45.117 45.100 0.047 0.000 0.849 23 G HN 1.280 nan 8.290 nan 0.000 0.581 24 A N 0.865 123.693 122.820 0.014 0.000 2.477 24 A HA 0.387 4.707 4.320 0.000 0.000 0.246 24 A C 1.170 178.753 177.584 -0.001 0.000 1.078 24 A CA 0.253 52.294 52.037 0.007 0.000 0.770 24 A CB -0.064 18.944 19.000 0.013 0.000 1.011 24 A HN 1.036 nan 8.150 nan 0.000 0.494 25 N N 0.882 119.574 118.700 -0.012 0.000 2.778 25 N HA -0.175 4.565 4.740 0.000 0.000 0.249 25 N C 0.977 176.472 175.510 -0.025 0.000 1.069 25 N CA 1.757 54.797 53.050 -0.017 0.000 0.831 25 N CB -1.665 36.822 38.487 0.001 0.000 1.142 25 N HN 0.753 nan 8.380 nan 0.000 0.573 26 T N -0.465 114.068 114.554 -0.036 0.000 2.821 26 T HA 0.023 4.373 4.350 0.000 0.000 0.267 26 T C 1.127 175.776 174.700 -0.085 0.000 1.046 26 T CA 1.178 63.261 62.100 -0.028 0.000 1.139 26 T CB 0.396 69.259 68.868 -0.009 0.000 0.871 26 T HN 0.126 nan 8.240 nan 0.000 0.454 27 V N 3.579 123.364 119.914 -0.216 0.000 2.320 27 V HA 0.214 4.334 4.120 0.000 0.000 0.257 27 V C -1.714 174.056 176.094 -0.540 0.000 0.996 27 V CA -1.324 60.653 62.300 -0.538 0.000 0.928 27 V CB 1.205 32.675 31.823 -0.590 0.000 1.169 27 V HN 0.233 nan 8.190 nan 0.000 0.475 28 P HA -0.088 nan 4.420 nan 0.000 0.237 28 P C 0.862 178.115 177.300 -0.078 0.000 1.178 28 P CA 0.874 63.897 63.100 -0.128 0.000 0.766 28 P CB 0.108 31.807 31.700 -0.001 0.000 0.876 29 Y N -1.387 118.916 120.300 0.005 0.000 2.462 29 Y HA 0.392 4.942 4.550 0.000 0.000 0.261 29 Y C 1.180 177.089 175.900 0.016 0.000 1.146 29 Y CA -1.050 57.058 58.100 0.013 0.000 1.283 29 Y CB -1.189 37.279 38.460 0.012 0.000 1.090 29 Y HN -0.151 nan 8.280 nan 0.000 0.526 30 Q N 2.760 122.400 119.800 -0.267 0.000 2.313 30 Q HA 0.446 4.786 4.340 0.000 0.000 0.266 30 Q C -0.451 175.578 176.000 0.047 0.000 0.989 30 Q CA -0.377 55.353 55.803 -0.122 0.000 0.890 30 Q CB 1.239 29.774 28.738 -0.338 0.000 1.200 30 Q HN 0.344 nan 8.270 nan 0.000 0.396 31 V N 0.535 120.527 119.914 0.130 0.000 3.074 31 V HA 0.863 4.983 4.120 0.000 0.000 0.314 31 V C -0.783 175.462 176.094 0.251 0.000 1.117 31 V CA -0.693 61.696 62.300 0.148 0.000 1.014 31 V CB 1.961 33.815 31.823 0.051 0.000 1.057 31 V HN 0.741 nan 8.190 nan 0.000 0.438 32 S N 1.919 117.693 115.700 0.122 0.000 2.473 32 S HA 0.719 5.189 4.470 0.000 0.000 0.307 32 S C -0.750 173.792 174.600 -0.096 0.000 1.094 32 S CA -0.759 57.508 58.200 0.111 0.000 1.070 32 S CB 0.893 64.026 63.200 -0.111 0.000 1.019 32 S HN 0.817 nan 8.310 nan 0.000 0.480 33 L N 4.988 126.052 121.223 -0.266 0.000 2.276 33 L HA 0.509 4.849 4.340 0.000 0.000 0.286 33 L C 0.649 177.258 176.870 -0.434 0.000 1.061 33 L CA -0.676 53.909 54.840 -0.425 0.000 0.807 33 L CB 0.942 42.560 42.059 -0.736 0.000 1.177 33 L HN 0.698 nan 8.230 nan 0.000 0.429 38 G N 0.920 109.628 108.800 -0.154 0.000 2.541 38 G HA2 -0.074 3.886 3.960 0.000 0.000 0.201 38 G HA3 -0.074 3.886 3.960 0.000 0.000 0.201 38 G C -0.346 174.593 174.900 0.065 0.000 1.026 38 G CA 0.417 45.476 45.100 -0.069 0.000 0.687 38 G HN 1.507 nan 8.290 nan 0.000 0.492 39 Y N -1.247 119.099 120.300 0.076 0.000 2.670 39 Y HA 0.777 5.327 4.550 0.000 0.000 0.334 39 Y C -0.230 175.755 175.900 0.141 0.000 1.185 39 Y CA -1.299 56.852 58.100 0.085 0.000 1.053 39 Y CB 0.261 38.744 38.460 0.038 0.000 1.298 39 Y HN 0.395 nan 8.280 nan 0.000 0.459 40 H N 1.805 121.005 119.070 0.217 0.000 3.004 40 H HA 0.202 4.758 4.556 0.000 0.000 0.316 40 H C -0.152 175.327 175.328 0.251 0.000 1.014 40 H CA 0.458 56.557 56.048 0.085 0.000 1.454 40 H CB 0.439 30.169 29.762 -0.053 0.000 1.472 40 H HN 0.681 nan 8.280 nan 0.000 0.571 41 F N 1.173 120.768 119.950 -0.593 0.000 2.876 41 F HA 0.426 4.953 4.527 0.000 0.000 0.344 41 F C -0.545 175.027 175.800 -0.381 0.000 1.029 41 F CA -0.683 57.105 58.000 -0.353 0.000 1.154 41 F CB 0.063 38.938 39.000 -0.207 0.000 1.040 41 F HN 0.465 nan 8.300 nan 0.000 0.576 42 c N 0.664 118.557 118.600 -1.179 0.000 3.288 42 c HA 0.813 5.383 4.570 0.000 0.000 0.318 42 c C 0.631 174.529 174.090 -0.320 0.000 1.356 42 c CA -0.463 55.489 56.329 -0.629 0.000 1.359 42 c CB 1.193 43.299 42.510 -0.672 0.000 1.688 42 c HN 0.690 nan 8.230 nan 0.000 0.467 43 G N -0.191 108.599 108.800 -0.016 0.000 2.613 43 G HA2 0.843 4.803 3.960 0.000 0.000 0.303 43 G HA3 0.843 4.803 3.960 0.000 0.000 0.303 43 G C -0.393 174.523 174.900 0.028 0.000 1.312 43 G CA 0.103 45.288 45.100 0.143 0.000 1.036 43 G HN 1.409 nan 8.290 nan 0.000 0.513 44 G N -1.815 107.031 108.800 0.076 0.000 2.559 44 G HA2 0.519 4.479 3.960 0.000 0.000 0.291 44 G HA3 0.519 4.479 3.960 0.000 0.000 0.291 44 G C -1.403 173.561 174.900 0.107 0.000 1.424 44 G CA -0.305 44.832 45.100 0.061 0.000 0.786 44 G HN 0.856 nan 8.290 nan 0.000 0.485 45 S N -0.546 115.227 115.700 0.121 0.000 2.532 45 S HA 0.520 4.990 4.470 0.000 0.000 0.299 45 S C -0.732 173.958 174.600 0.149 0.000 1.105 45 S CA -0.502 57.802 58.200 0.172 0.000 1.018 45 S CB 1.697 64.994 63.200 0.163 0.000 1.021 45 S HN 0.733 nan 8.310 nan 0.000 0.483 46 L N 5.029 126.352 121.223 0.166 0.000 2.361 46 L HA 0.412 4.752 4.340 0.000 0.000 0.278 46 L C 0.731 177.676 176.870 0.126 0.000 1.113 46 L CA 0.243 55.164 54.840 0.137 0.000 0.849 46 L CB 0.101 42.235 42.059 0.124 0.000 1.155 46 L HN 0.814 nan 8.230 nan 0.000 0.452 47 I N 1.795 122.441 120.570 0.126 0.000 3.854 47 I HA 0.302 4.472 4.170 0.000 0.000 0.312 47 I C 0.337 176.510 176.117 0.093 0.000 1.273 47 I CA -0.029 61.327 61.300 0.093 0.000 1.298 47 I CB -0.311 37.740 38.000 0.084 0.000 1.071 47 I HN 0.756 nan 8.210 nan 0.000 0.428 48 N N 0.072 118.850 118.700 0.130 0.000 3.356 48 N HA 0.014 4.754 4.740 0.000 0.000 0.246 48 N C 0.291 175.874 175.510 0.122 0.000 1.480 48 N CA 0.070 53.192 53.050 0.120 0.000 0.877 48 N CB 0.828 39.390 38.487 0.125 0.000 1.431 48 N HN -0.065 nan 8.380 nan 0.000 0.500 49 S N -0.746 115.011 115.700 0.095 0.000 2.465 49 S HA -0.206 4.264 4.470 0.000 0.000 0.241 49 S C 1.008 175.635 174.600 0.044 0.000 1.000 49 S CA 1.301 59.539 58.200 0.064 0.000 0.964 49 S CB -0.431 62.798 63.200 0.049 0.000 0.763 49 S HN 0.638 nan 8.310 nan 0.000 0.512 50 Q N -1.505 118.343 119.800 0.079 0.000 2.211 50 Q HA 0.282 4.622 4.340 0.000 0.000 0.242 50 Q C -1.008 174.849 176.000 -0.237 0.000 0.825 50 Q CA -0.204 55.557 55.803 -0.070 0.000 0.951 50 Q CB 0.643 29.333 28.738 -0.081 0.000 1.130 50 Q HN 0.624 nan 8.270 nan 0.000 0.496 51 W N 0.345 121.644 121.300 -0.002 0.000 2.819 51 W HA 0.583 5.243 4.660 0.000 0.000 0.337 51 W C -0.768 175.757 176.519 0.009 0.000 1.077 51 W CA -0.627 56.716 57.345 -0.004 0.000 1.226 51 W CB 1.415 30.863 29.460 -0.020 0.000 1.419 51 W HN -0.358 nan 8.180 nan 0.000 0.502 52 V N 3.222 123.284 119.914 0.248 0.000 2.735 52 V HA 0.569 4.689 4.120 0.000 0.000 0.310 52 V C -0.963 175.244 176.094 0.188 0.000 1.061 52 V CA -1.204 61.196 62.300 0.166 0.000 0.913 52 V CB 1.990 33.863 31.823 0.083 0.000 1.005 52 V HN 0.314 nan 8.190 nan 0.000 0.428 53 V N 3.817 123.821 119.914 0.151 0.000 2.513 53 V HA 0.872 4.992 4.120 0.000 0.000 0.299 53 V C -0.072 176.080 176.094 0.097 0.000 1.035 53 V CA 0.476 62.862 62.300 0.144 0.000 0.889 53 V CB 1.916 33.822 31.823 0.139 0.000 0.988 53 V HN 1.049 nan 8.190 nan 0.000 0.440 54 S N 4.402 120.146 115.700 0.074 0.000 2.880 54 S HA 0.879 5.349 4.470 0.000 0.000 0.308 54 S C -0.467 174.111 174.600 -0.037 0.000 1.195 54 S CA 0.017 58.223 58.200 0.011 0.000 0.866 54 S CB 1.593 64.780 63.200 -0.022 0.000 1.254 54 S HN 1.463 nan 8.310 nan 0.000 0.571 55 A N 0.556 123.299 122.820 -0.129 0.000 2.316 55 A HA 0.742 5.062 4.320 0.000 0.000 0.284 55 A C 1.195 178.611 177.584 -0.279 0.000 1.115 55 A CA 0.195 52.097 52.037 -0.226 0.000 0.812 55 A CB 0.301 19.060 19.000 -0.402 0.000 1.064 55 A HN 1.355 nan 8.150 nan 0.000 0.489 56 A N 0.877 123.476 122.820 -0.368 0.000 1.972 56 A HA -0.134 4.186 4.320 0.000 0.000 0.219 56 A C 1.710 179.010 177.584 -0.473 0.000 1.169 56 A CA 1.691 53.401 52.037 -0.545 0.000 0.635 56 A CB -0.962 17.343 19.000 -1.158 0.000 0.810 56 A HN 1.058 nan 8.150 nan 0.000 0.446 57 H N -2.242 116.624 119.070 -0.340 0.000 2.559 57 H HA 0.001 4.557 4.556 0.000 0.000 0.273 57 H C 1.285 176.669 175.328 0.095 0.000 1.000 57 H CA 1.158 57.195 56.048 -0.018 0.000 1.195 57 H CB -0.657 29.173 29.762 0.113 0.000 1.368 57 H HN 0.401 nan 8.280 nan 0.000 0.592 58 c N 1.036 119.546 118.600 -0.151 0.000 2.626 58 c HA 0.071 4.641 4.570 0.000 0.000 0.266 58 c C 0.866 175.074 174.090 0.197 0.000 1.317 58 c CA -0.667 55.713 56.329 0.085 0.000 1.716 58 c CB -2.245 40.227 42.510 -0.062 0.000 1.819 58 c HN 0.555 nan 8.230 nan 0.000 0.578 59 Y N 3.158 123.484 120.300 0.043 0.000 2.620 59 Y HA 0.297 4.847 4.550 0.000 0.000 0.330 59 Y C 0.308 176.230 175.900 0.037 0.000 1.186 59 Y CA 0.911 59.043 58.100 0.053 0.000 1.467 59 Y CB 0.046 38.524 38.460 0.030 0.000 1.262 59 Y HN 0.259 nan 8.280 nan 0.000 0.550 60 K N 3.512 123.295 120.400 -1.028 0.000 2.551 60 K HA 0.334 4.654 4.320 0.000 0.000 0.269 60 K C -1.156 174.929 176.600 -0.858 0.000 0.949 60 K CA -0.942 54.865 56.287 -0.800 0.000 0.849 60 K CB 1.822 33.997 32.500 -0.541 0.000 1.411 60 K HN 0.661 nan 8.250 nan 0.000 0.432 61 S N -0.534 114.870 115.700 -0.494 0.000 2.601 61 S HA 0.512 4.982 4.470 0.000 0.000 0.271 61 S C 0.918 175.409 174.600 -0.181 0.000 1.305 61 S CA 0.274 58.322 58.200 -0.254 0.000 1.022 61 S CB 1.112 64.262 63.200 -0.084 0.000 0.940 61 S HN 1.000 nan 8.310 nan 0.000 0.525 62 G N 1.346 110.080 108.800 -0.109 0.000 2.176 62 G HA2 -0.229 3.731 3.960 0.000 0.000 0.252 62 G HA3 -0.229 3.731 3.960 0.000 0.000 0.252 62 G C -0.025 174.838 174.900 -0.062 0.000 1.024 62 G CA 0.070 45.124 45.100 -0.076 0.000 0.755 62 G HN 0.826 nan 8.290 nan 0.000 0.507 63 I N 0.238 120.772 120.570 -0.059 0.000 2.648 63 I HA 0.158 4.328 4.170 0.000 0.000 0.284 63 I C 0.872 177.001 176.117 0.020 0.000 1.153 63 I CA 0.545 61.849 61.300 0.007 0.000 1.426 63 I CB 0.689 38.701 38.000 0.020 0.000 1.381 63 I HN 0.228 nan 8.210 nan 0.000 0.571 64 Q N 4.848 124.684 119.800 0.059 0.000 2.337 64 Q HA 0.529 4.869 4.340 0.000 0.000 0.266 64 Q C -1.268 174.761 176.000 0.047 0.000 1.023 64 Q CA -0.829 55.027 55.803 0.089 0.000 0.829 64 Q CB 3.064 31.921 28.738 0.198 0.000 1.306 64 Q HN 0.388 nan 8.270 nan 0.000 0.449 65 V N 2.488 122.399 119.914 -0.006 0.000 2.394 65 V HA 0.416 4.536 4.120 0.000 0.000 0.282 65 V C -0.209 175.745 176.094 -0.233 0.000 1.031 65 V CA -0.616 61.628 62.300 -0.094 0.000 0.881 65 V CB 1.477 33.258 31.823 -0.070 0.000 0.982 65 V HN 0.610 nan 8.190 nan 0.000 0.451 66 R N 4.280 124.557 120.500 -0.372 0.000 2.295 66 R HA 0.725 5.065 4.340 0.000 0.000 0.324 66 R C -1.509 174.597 176.300 -0.324 0.000 0.968 66 R CA -0.436 55.273 56.100 -0.652 0.000 0.837 66 R CB 0.864 30.612 30.300 -0.920 0.000 1.133 66 R HN 0.623 nan 8.270 nan 0.000 0.450 70 E N 0.880 121.095 120.200 0.024 0.000 2.265 70 E HA 0.437 4.787 4.350 0.000 0.000 0.262 70 E C 0.160 176.846 176.600 0.143 0.000 0.889 70 E CA -0.615 55.810 56.400 0.042 0.000 0.789 70 E CB 1.219 30.912 29.700 -0.011 0.000 1.221 70 E HN -0.083 nan 8.360 nan 0.000 0.414 71 D N 2.669 123.158 120.400 0.149 0.000 2.178 71 D HA -0.120 4.520 4.640 0.000 0.000 0.202 71 D C 0.010 176.509 176.300 0.332 0.000 0.974 71 D CA 0.870 55.013 54.000 0.239 0.000 0.841 71 D CB 0.061 40.924 40.800 0.105 0.000 0.953 71 D HN 0.422 nan 8.370 nan 0.000 0.478 72 N N 0.487 119.280 118.700 0.155 0.000 2.408 72 N HA 0.038 4.778 4.740 0.000 0.000 0.257 72 N C 0.738 176.211 175.510 -0.062 0.000 1.064 72 N CA -0.233 52.870 53.050 0.089 0.000 0.952 72 N CB 0.755 39.269 38.487 0.045 0.000 1.093 72 N HN -0.191 nan 8.380 nan 0.000 0.490 73 I N 3.560 123.990 120.570 -0.233 0.000 2.756 73 I HA -0.068 4.102 4.170 0.000 0.000 0.262 73 I C 0.850 176.806 176.117 -0.269 0.000 1.225 73 I CA 1.282 62.232 61.300 -0.583 0.000 1.472 73 I CB -0.291 37.087 38.000 -1.037 0.000 1.094 73 I HN 0.687 nan 8.210 nan 0.000 0.454 74 N N -1.372 117.256 118.700 -0.121 0.000 2.432 74 N HA 0.062 4.802 4.740 0.000 0.000 0.174 74 N C 0.591 176.096 175.510 -0.008 0.000 1.037 74 N CA -0.010 53.013 53.050 -0.045 0.000 0.892 74 N CB 0.413 38.889 38.487 -0.019 0.000 1.049 74 N HN 0.124 nan 8.380 nan 0.000 0.442 75 V N 2.058 121.969 119.914 -0.006 0.000 2.788 75 V HA 0.047 4.167 4.120 0.000 0.000 0.307 75 V C -0.345 175.776 176.094 0.045 0.000 1.069 75 V CA 0.319 62.629 62.300 0.017 0.000 1.173 75 V CB 0.840 32.673 31.823 0.017 0.000 0.925 75 V HN -0.163 nan 8.190 nan 0.000 0.492 76 V N 6.567 126.507 119.914 0.044 0.000 2.540 76 V HA 0.508 4.628 4.120 0.000 0.000 0.302 76 V C 0.451 176.571 176.094 0.043 0.000 1.035 76 V CA 0.065 62.400 62.300 0.059 0.000 0.873 76 V CB 1.257 33.094 31.823 0.024 0.000 0.992 76 V HN 1.072 nan 8.190 nan 0.000 0.428 77 E N 1.912 122.147 120.200 0.058 0.000 3.057 77 E HA -0.178 4.172 4.350 0.000 0.000 0.296 77 E C 0.741 177.362 176.600 0.035 0.000 0.943 77 E CA 0.587 57.011 56.400 0.041 0.000 0.965 77 E CB -0.886 28.827 29.700 0.022 0.000 1.485 77 E HN 1.012 nan 8.360 nan 0.000 0.417 78 G N 0.401 109.225 108.800 0.040 0.000 3.372 78 G HA2 0.121 4.081 3.960 0.000 0.000 0.178 78 G HA3 0.121 4.081 3.960 0.000 0.000 0.178 78 G C 0.624 175.540 174.900 0.027 0.000 1.817 78 G CA 0.380 45.497 45.100 0.029 0.000 0.996 78 G HN 0.275 nan 8.290 nan 0.000 0.559 79 N N 0.718 119.430 118.700 0.021 0.000 2.236 79 N HA 0.091 4.831 4.740 0.000 0.000 0.196 79 N C 0.134 175.650 175.510 0.009 0.000 1.114 79 N CA -0.254 52.806 53.050 0.016 0.000 0.859 79 N CB 0.578 39.074 38.487 0.015 0.000 0.982 79 N HN 0.479 nan 8.380 nan 0.000 0.493 80 E N 1.699 121.903 120.200 0.007 0.000 2.374 80 E HA 0.121 4.471 4.350 0.000 0.000 0.260 80 E C -0.711 175.887 176.600 -0.003 0.000 1.101 80 E CA 0.193 56.575 56.400 -0.031 0.000 0.907 80 E CB 0.937 30.593 29.700 -0.072 0.000 1.014 80 E HN 0.111 nan 8.360 nan 0.000 0.427 81 Q N 1.281 121.042 119.800 -0.066 0.000 2.356 81 Q HA 0.453 4.793 4.340 0.000 0.000 0.270 81 Q C -1.343 174.602 176.000 -0.092 0.000 1.058 81 Q CA -0.636 55.162 55.803 -0.007 0.000 0.802 81 Q CB 1.824 30.554 28.738 -0.013 0.000 1.303 81 Q HN 0.443 nan 8.270 nan 0.000 0.444 82 F N 2.586 122.521 119.950 -0.024 0.000 2.402 82 F HA 0.520 5.047 4.527 0.000 0.000 0.355 82 F C -0.310 175.471 175.800 -0.031 0.000 1.123 82 F CA -0.451 57.530 58.000 -0.030 0.000 1.021 82 F CB 1.002 39.982 39.000 -0.033 0.000 1.160 82 F HN 0.295 nan 8.300 nan 0.000 0.451 83 I N 2.762 123.389 120.570 0.095 0.000 2.447 83 I HA 0.251 4.421 4.170 0.000 0.000 0.287 83 I C -0.245 175.890 176.117 0.030 0.000 1.023 83 I CA -0.614 60.712 61.300 0.044 0.000 1.083 83 I CB 1.908 39.904 38.000 -0.007 0.000 1.245 83 I HN 0.393 nan 8.210 nan 0.000 0.434 84 S N 3.878 119.592 115.700 0.024 0.000 2.568 84 S HA 0.352 4.822 4.470 0.000 0.000 0.282 84 S C 0.379 174.959 174.600 -0.034 0.000 1.338 84 S CA -0.615 57.587 58.200 0.004 0.000 1.045 84 S CB 1.026 64.223 63.200 -0.004 0.000 0.873 84 S HN 0.690 nan 8.310 nan 0.000 0.516 85 A N 2.058 124.856 122.820 -0.037 0.000 2.362 85 A HA 0.413 4.733 4.320 0.000 0.000 0.276 85 A C 1.220 178.764 177.584 -0.067 0.000 1.153 85 A CA -0.304 51.694 52.037 -0.064 0.000 0.813 85 A CB 0.121 19.096 19.000 -0.042 0.000 1.081 85 A HN 0.893 nan 8.150 nan 0.000 0.507 86 S N 2.143 117.779 115.700 -0.107 0.000 2.470 86 S HA 0.175 4.645 4.470 0.000 0.000 0.222 86 S C 0.574 175.132 174.600 -0.070 0.000 1.024 86 S CA 0.410 58.557 58.200 -0.088 0.000 0.931 86 S CB -0.008 63.123 63.200 -0.114 0.000 0.791 86 S HN 0.666 nan 8.310 nan 0.000 0.513 87 K N 0.591 120.929 120.400 -0.103 0.000 2.498 87 K HA 0.615 4.935 4.320 0.000 0.000 0.254 87 K C -1.615 174.995 176.600 0.017 0.000 0.933 87 K CA -0.424 55.842 56.287 -0.036 0.000 0.806 87 K CB 2.309 34.773 32.500 -0.060 0.000 1.301 87 K HN -0.015 nan 8.250 nan 0.000 0.432 88 S N 2.363 118.140 115.700 0.129 0.000 2.774 88 S HA 0.442 4.912 4.470 0.000 0.000 0.297 88 S C -0.607 174.132 174.600 0.232 0.000 1.143 88 S CA -0.640 57.692 58.200 0.220 0.000 1.090 88 S CB 0.325 63.735 63.200 0.350 0.000 1.019 88 S HN 0.413 nan 8.310 nan 0.000 0.482 89 I N 3.423 124.142 120.570 0.249 0.000 2.371 89 I HA 0.305 4.475 4.170 0.000 0.000 0.282 89 I C -0.227 176.075 176.117 0.308 0.000 1.031 89 I CA -0.682 60.766 61.300 0.246 0.000 1.180 89 I CB 1.121 39.270 38.000 0.248 0.000 1.336 89 I HN 0.242 nan 8.210 nan 0.000 0.467 90 V N 5.334 125.361 119.914 0.188 0.000 2.775 90 V HA 0.035 4.155 4.120 0.000 0.000 0.299 90 V C 0.790 176.994 176.094 0.183 0.000 1.062 90 V CA -0.410 61.972 62.300 0.137 0.000 1.063 90 V CB 0.866 32.692 31.823 0.006 0.000 0.994 90 V HN 0.586 nan 8.190 nan 0.000 0.483 91 H N 7.855 126.888 119.070 -0.061 0.000 3.034 91 H HA 0.018 4.574 4.556 0.000 0.000 0.324 91 H C -1.404 173.893 175.328 -0.052 0.000 1.015 91 H CA -1.075 54.788 56.048 -0.308 0.000 1.429 91 H CB 1.495 30.864 29.762 -0.655 0.000 1.429 91 H HN 0.418 nan 8.280 nan 0.000 0.585 92 P HA -0.094 nan 4.420 nan 0.000 0.223 92 P C 0.614 177.982 177.300 0.115 0.000 1.144 92 P CA 0.865 63.963 63.100 -0.003 0.000 0.783 92 P CB 0.456 32.130 31.700 -0.044 0.000 0.771 93 S N -1.926 113.970 115.700 0.326 0.000 2.602 93 S HA 0.113 4.583 4.470 0.000 0.000 0.240 93 S C 0.184 174.884 174.600 0.166 0.000 0.992 93 S CA -0.691 57.645 58.200 0.226 0.000 0.971 93 S CB -0.748 62.579 63.200 0.212 0.000 0.855 93 S HN 0.209 nan 8.310 nan 0.000 0.481 94 Y N 3.313 123.653 120.300 0.068 0.000 2.717 94 Y HA 0.127 4.677 4.550 0.000 0.000 0.330 94 Y C 0.215 176.107 175.900 -0.013 0.000 1.217 94 Y CA 0.151 58.245 58.100 -0.010 0.000 1.506 94 Y CB 0.325 38.785 38.460 0.001 0.000 1.268 94 Y HN 0.083 nan 8.280 nan 0.000 0.561 95 N N 4.002 122.388 118.700 -0.525 0.000 2.479 95 N HA 0.044 4.784 4.740 0.000 0.000 0.261 95 N C -0.001 175.007 175.510 -0.836 0.000 0.979 95 N CA 0.063 52.782 53.050 -0.551 0.000 0.930 95 N CB 1.533 39.867 38.487 -0.256 0.000 1.172 95 N HN 0.803 nan 8.380 nan 0.000 0.499 96 S N 2.286 117.450 115.700 -0.894 0.000 2.603 96 S HA -0.053 4.417 4.470 0.000 0.000 0.229 96 S C 1.191 175.612 174.600 -0.298 0.000 0.972 96 S CA 0.248 58.095 58.200 -0.588 0.000 0.935 96 S CB 0.019 63.031 63.200 -0.312 0.000 0.769 96 S HN 0.645 nan 8.310 nan 0.000 0.536 97 N N 2.020 120.550 118.700 -0.283 0.000 2.428 97 N HA -0.074 4.666 4.740 0.000 0.000 0.181 97 N C 1.703 177.067 175.510 -0.244 0.000 1.028 97 N CA 1.916 54.836 53.050 -0.217 0.000 0.877 97 N CB -0.198 38.188 38.487 -0.169 0.000 1.064 97 N HN 0.620 nan 8.380 nan 0.000 0.434 98 T N -1.115 113.298 114.554 -0.235 0.000 3.057 98 T HA 0.236 4.586 4.350 0.000 0.000 0.254 98 T C 1.293 175.834 174.700 -0.265 0.000 1.094 98 T CA 0.300 62.264 62.100 -0.227 0.000 1.088 98 T CB 0.045 68.828 68.868 -0.143 0.000 0.934 98 T HN 0.292 nan 8.240 nan 0.000 0.497 99 L N 0.068 121.152 121.223 -0.231 0.000 4.759 99 L HA -0.177 4.163 4.340 0.000 0.000 0.419 99 L C 0.372 177.275 176.870 0.055 0.000 1.093 99 L CA 0.217 54.996 54.840 -0.102 0.000 1.037 99 L CB -2.638 39.212 42.059 -0.348 0.000 2.095 99 L HN 0.553 nan 8.230 nan 0.000 0.739 100 N N 1.643 120.346 118.700 0.004 0.000 2.518 100 N HA 0.054 4.794 4.740 0.000 0.000 0.266 100 N C 0.534 176.091 175.510 0.079 0.000 1.196 100 N CA 0.228 53.308 53.050 0.049 0.000 0.947 100 N CB 0.335 38.824 38.487 0.003 0.000 1.098 100 N HN 0.288 nan 8.380 nan 0.000 0.450 101 N N 1.718 120.448 118.700 0.051 0.000 2.758 101 N HA -0.192 4.548 4.740 0.000 0.000 0.248 101 N C -1.275 174.182 175.510 -0.089 0.000 1.076 101 N CA 0.589 53.562 53.050 -0.127 0.000 0.696 101 N CB -1.101 37.209 38.487 -0.296 0.000 0.979 101 N HN 0.664 nan 8.380 nan 0.000 0.550 102 D N 1.311 121.708 120.400 -0.004 0.000 2.608 102 D HA 0.410 5.050 4.640 0.000 0.000 0.224 102 D C 0.061 176.236 176.300 -0.209 0.000 1.123 102 D CA 0.055 54.031 54.000 -0.039 0.000 1.030 102 D CB -0.242 40.654 40.800 0.161 0.000 1.093 102 D HN 0.506 nan 8.370 nan 0.000 0.497 103 I N 1.674 122.046 120.570 -0.330 0.000 2.827 103 I HA 0.466 4.636 4.170 0.000 0.000 0.298 103 I C -1.735 174.305 176.117 -0.128 0.000 1.235 103 I CA -0.930 60.205 61.300 -0.275 0.000 1.021 103 I CB 1.892 39.585 38.000 -0.512 0.000 1.259 103 I HN 0.144 nan 8.210 nan 0.000 0.427 104 M N 7.203 126.839 119.600 0.060 0.000 2.520 104 M HA 0.546 5.026 4.480 0.000 0.000 0.283 104 M C -2.360 174.119 176.300 0.297 0.000 1.237 104 M CA -0.627 54.801 55.300 0.214 0.000 0.885 104 M CB 2.350 35.013 32.600 0.104 0.000 1.727 104 M HN 0.535 nan 8.290 nan 0.000 0.468 105 L N 4.382 125.819 121.223 0.358 0.000 2.341 105 L HA 0.640 4.980 4.340 0.000 0.000 0.278 105 L C -1.213 175.864 176.870 0.344 0.000 1.005 105 L CA -0.665 54.378 54.840 0.338 0.000 0.818 105 L CB 2.169 44.370 42.059 0.236 0.000 1.259 105 L HN 0.679 nan 8.230 nan 0.000 0.418 106 I N 3.375 124.112 120.570 0.278 0.000 2.436 106 I HA 0.338 4.508 4.170 0.000 0.000 0.289 106 I C -0.315 175.688 176.117 -0.191 0.000 1.010 106 I CA -0.595 60.749 61.300 0.074 0.000 1.098 106 I CB 2.049 40.071 38.000 0.036 0.000 1.266 106 I HN 0.488 nan 8.210 nan 0.000 0.434 107 K N 6.928 126.994 120.400 -0.556 0.000 2.183 107 K HA 0.576 4.896 4.320 0.000 0.000 0.274 107 K C -0.968 175.321 176.600 -0.519 0.000 1.009 107 K CA -0.587 55.053 56.287 -1.078 0.000 0.888 107 K CB 1.108 32.752 32.500 -1.426 0.000 1.078 107 K HN 0.538 nan 8.250 nan 0.000 0.459 108 L N 4.478 125.438 121.223 -0.440 0.000 2.371 108 L HA 0.174 4.514 4.340 0.000 0.000 0.272 108 L C 1.610 178.359 176.870 -0.202 0.000 1.124 108 L CA -0.170 54.530 54.840 -0.234 0.000 0.816 108 L CB 1.021 42.983 42.059 -0.161 0.000 1.129 108 L HN 0.791 nan 8.230 nan 0.000 0.448 109 K N 1.255 121.579 120.400 -0.127 0.000 2.152 109 K HA -0.107 4.213 4.320 0.000 0.000 0.206 109 K C 0.533 177.086 176.600 -0.077 0.000 1.048 109 K CA 1.226 57.457 56.287 -0.093 0.000 0.933 109 K CB 0.255 32.721 32.500 -0.057 0.000 0.721 109 K HN 0.770 nan 8.250 nan 0.000 0.447 110 S N -1.418 114.242 115.700 -0.068 0.000 2.627 110 S HA 0.663 5.133 4.470 0.000 0.000 0.283 110 S C -0.875 173.697 174.600 -0.047 0.000 1.127 110 S CA -0.905 57.267 58.200 -0.047 0.000 0.863 110 S CB 1.826 65.011 63.200 -0.025 0.000 1.121 110 S HN 0.201 nan 8.310 nan 0.000 0.479 111 A N 0.941 123.744 122.820 -0.029 0.000 2.440 111 A HA 0.682 5.002 4.320 0.000 0.000 0.251 111 A C 0.662 178.241 177.584 -0.009 0.000 1.089 111 A CA -0.086 51.941 52.037 -0.017 0.000 0.779 111 A CB -0.568 18.432 19.000 -0.001 0.000 1.022 111 A HN 1.612 nan 8.150 nan 0.000 0.492 112 A N 2.561 125.378 122.820 -0.005 0.000 2.354 112 A HA 0.540 4.860 4.320 0.000 0.000 0.269 112 A C 0.632 178.222 177.584 0.010 0.000 1.109 112 A CA -0.227 51.811 52.037 0.001 0.000 0.800 112 A CB 0.089 19.090 19.000 0.001 0.000 1.045 112 A HN 0.871 nan 8.150 nan 0.000 0.489 113 S N 1.781 117.487 115.700 0.010 0.000 2.448 113 S HA 0.350 4.820 4.470 0.000 0.000 0.279 113 S C -0.021 174.589 174.600 0.017 0.000 1.195 113 S CA -0.204 58.004 58.200 0.014 0.000 1.051 113 S CB -0.177 63.031 63.200 0.012 0.000 0.948 113 S HN 0.494 nan 8.310 nan 0.000 0.493 114 L N 4.855 126.091 121.223 0.022 0.000 2.305 114 L HA 0.454 4.794 4.340 0.000 0.000 0.281 114 L C 0.389 177.274 176.870 0.024 0.000 1.085 114 L CA -0.439 54.417 54.840 0.027 0.000 0.813 114 L CB 0.333 42.412 42.059 0.033 0.000 1.157 114 L HN 0.739 nan 8.230 nan 0.000 0.436 115 N N -0.746 117.969 118.700 0.025 0.000 3.588 115 N HA 0.135 4.875 4.740 0.000 0.000 0.340 115 N C 0.334 175.858 175.510 0.024 0.000 1.609 115 N CA -0.197 52.866 53.050 0.022 0.000 0.811 115 N CB 0.275 38.772 38.487 0.017 0.000 2.184 115 N HN 0.288 nan 8.380 nan 0.000 0.577 116 S N -1.138 114.574 115.700 0.020 0.000 2.453 116 S HA 0.017 4.487 4.470 0.000 0.000 0.231 116 S C 1.159 175.769 174.600 0.016 0.000 1.005 116 S CA 0.461 58.673 58.200 0.020 0.000 0.949 116 S CB -0.405 62.805 63.200 0.017 0.000 0.774 116 S HN 0.506 nan 8.310 nan 0.000 0.510 117 R N 0.067 120.575 120.500 0.013 0.000 2.265 117 R HA 0.339 4.679 4.340 0.000 0.000 0.194 117 R C -0.632 175.671 176.300 0.006 0.000 0.931 117 R CA 0.210 56.314 56.100 0.006 0.000 1.032 117 R CB 0.575 30.880 30.300 0.008 0.000 0.980 117 R HN 0.275 nan 8.270 nan 0.000 0.497 118 V N 1.087 121.011 119.914 0.017 0.000 2.488 118 V HA 0.640 4.760 4.120 0.000 0.000 0.293 118 V C -0.796 175.325 176.094 0.045 0.000 1.027 118 V CA -0.776 61.540 62.300 0.026 0.000 0.862 118 V CB 1.472 33.307 31.823 0.019 0.000 1.008 118 V HN 0.202 nan 8.190 nan 0.000 0.428 119 A N 3.438 126.301 122.820 0.072 0.000 2.572 119 A HA 0.928 5.248 4.320 0.000 0.000 0.295 119 A C -0.204 177.462 177.584 0.136 0.000 1.072 119 A CA -0.346 51.746 52.037 0.092 0.000 0.691 119 A CB 2.040 21.097 19.000 0.096 0.000 1.291 119 A HN 0.998 nan 8.150 nan 0.000 0.404 120 S N 0.204 115.968 115.700 0.107 0.000 2.632 120 S HA 0.688 5.158 4.470 0.000 0.000 0.271 120 S C -0.202 174.438 174.600 0.067 0.000 1.260 120 S CA -0.351 57.910 58.200 0.103 0.000 1.010 120 S CB 1.063 64.305 63.200 0.070 0.000 0.965 120 S HN 1.413 nan 8.310 nan 0.000 0.534 121 I N 1.305 121.873 120.570 -0.002 0.000 2.412 121 I HA 0.461 4.631 4.170 0.000 0.000 0.296 121 I C -0.122 175.930 176.117 -0.109 0.000 0.987 121 I CA -0.182 61.011 61.300 -0.178 0.000 1.180 121 I CB 1.762 39.444 38.000 -0.529 0.000 1.340 121 I HN 0.780 nan 8.210 nan 0.000 0.455 122 S N 6.729 122.366 115.700 -0.106 0.000 2.576 122 S HA 0.436 4.906 4.470 0.000 0.000 0.276 122 S C 0.013 174.577 174.600 -0.060 0.000 1.339 122 S CA -0.534 57.628 58.200 -0.063 0.000 1.039 122 S CB 0.355 63.524 63.200 -0.053 0.000 0.902 122 S HN 0.500 nan 8.310 nan 0.000 0.516 123 L N 3.895 125.100 121.223 -0.031 0.000 2.453 123 L HA 0.366 4.706 4.340 0.000 0.000 0.261 123 L C -1.764 175.097 176.870 -0.015 0.000 1.179 123 L CA -1.974 52.859 54.840 -0.011 0.000 0.813 123 L CB 0.144 42.207 42.059 0.007 0.000 1.110 123 L HN 0.395 nan 8.230 nan 0.000 0.466 124 P HA 0.126 nan 4.420 nan 0.000 0.274 124 P C -0.725 176.569 177.300 -0.011 0.000 1.231 124 P CA -0.315 62.776 63.100 -0.015 0.000 0.790 124 P CB 0.999 32.692 31.700 -0.012 0.000 0.951 128 c N 2.301 120.868 118.600 -0.056 0.000 2.601 128 c HA 0.805 5.375 4.570 0.000 0.000 0.409 128 c C 1.513 175.535 174.090 -0.113 0.000 1.293 128 c CA 0.313 56.591 56.329 -0.085 0.000 2.101 128 c CB -0.222 42.241 42.510 -0.080 0.000 2.639 128 c HN 1.099 nan 8.230 nan 0.000 0.592 129 A N 3.233 125.950 122.820 -0.172 0.000 2.351 129 A HA 0.586 4.906 4.320 0.000 0.000 0.257 129 A C 0.519 177.994 177.584 -0.181 0.000 1.087 129 A CA -0.067 51.861 52.037 -0.182 0.000 0.798 129 A CB 0.243 19.099 19.000 -0.241 0.000 1.033 129 A HN 1.080 nan 8.150 nan 0.000 0.488 133 G N 0.439 109.203 108.800 -0.060 0.000 2.284 133 G HA2 -0.105 3.855 3.960 0.000 0.000 0.230 133 G HA3 -0.105 3.855 3.960 0.000 0.000 0.230 133 G C 0.605 175.470 174.900 -0.058 0.000 1.021 133 G CA 0.619 45.687 45.100 -0.053 0.000 0.619 133 G HN 1.790 nan 8.290 nan 0.000 0.510 134 T N 1.843 116.353 114.554 -0.073 0.000 2.908 134 T HA 0.397 4.747 4.350 0.000 0.000 0.301 134 T C 0.370 175.028 174.700 -0.069 0.000 1.019 134 T CA 0.758 62.815 62.100 -0.072 0.000 1.152 134 T CB 1.367 70.177 68.868 -0.097 0.000 0.966 134 T HN 0.517 nan 8.240 nan 0.000 0.540 135 Q N 1.931 121.704 119.800 -0.046 0.000 2.286 135 Q HA 0.411 4.751 4.340 0.000 0.000 0.257 135 Q C -0.973 175.008 176.000 -0.031 0.000 0.941 135 Q CA -0.155 55.629 55.803 -0.031 0.000 0.912 135 Q CB 0.381 29.118 28.738 -0.002 0.000 1.192 135 Q HN 0.812 nan 8.270 nan 0.000 0.410 136 c N 2.651 121.232 118.600 -0.031 0.000 2.913 136 c HA 0.678 5.248 4.570 0.000 0.000 0.322 136 c C -1.144 172.944 174.090 -0.004 0.000 1.292 136 c CA -1.043 55.268 56.329 -0.030 0.000 1.649 136 c CB 1.208 43.682 42.510 -0.060 0.000 2.139 136 c HN 0.845 nan 8.230 nan 0.000 0.475 137 L N 2.194 123.420 121.223 0.006 0.000 2.298 137 L HA 0.701 5.041 4.340 0.000 0.000 0.284 137 L C -0.809 176.060 176.870 -0.001 0.000 1.013 137 L CA 0.009 54.863 54.840 0.024 0.000 0.824 137 L CB 0.295 42.392 42.059 0.064 0.000 1.221 137 L HN 0.567 nan 8.230 nan 0.000 0.418 138 I N 4.205 124.754 120.570 -0.034 0.000 2.441 138 I HA 0.633 4.803 4.170 0.000 0.000 0.295 138 I C -0.192 175.875 176.117 -0.083 0.000 0.994 138 I CA -0.349 60.924 61.300 -0.045 0.000 1.144 138 I CB 1.916 39.888 38.000 -0.047 0.000 1.314 138 I HN 0.737 nan 8.210 nan 0.000 0.445 139 S N 3.265 118.911 115.700 -0.089 0.000 2.588 139 S HA 1.005 5.475 4.470 0.000 0.000 0.275 139 S C -0.536 173.930 174.600 -0.223 0.000 1.130 139 S CA -0.715 57.362 58.200 -0.205 0.000 0.855 139 S CB 2.485 65.519 63.200 -0.277 0.000 1.116 139 S HN 1.120 nan 8.310 nan 0.000 0.472 140 G N -0.296 108.284 108.800 -0.367 0.000 2.313 140 G HA2 0.393 4.353 3.960 0.000 0.000 0.296 140 G HA3 0.393 4.353 3.960 0.000 0.000 0.296 140 G C -1.493 173.168 174.900 -0.399 0.000 1.356 140 G CA -0.793 44.100 45.100 -0.345 0.000 0.833 140 G HN 0.642 nan 8.290 nan 0.000 0.552 141 W N 1.280 122.547 121.300 -0.055 0.000 3.067 141 W HA 0.412 5.072 4.660 0.000 0.000 0.417 141 W C 1.013 177.597 176.519 0.108 0.000 1.029 141 W CA -0.182 57.108 57.345 -0.092 0.000 1.992 141 W CB 0.818 30.044 29.460 -0.390 0.000 1.122 141 W HN 0.806 nan 8.180 nan 0.000 0.681 142 G N 1.113 110.097 108.800 0.307 0.000 2.621 142 G HA2 -0.062 3.898 3.960 0.000 0.000 0.271 142 G HA3 -0.062 3.898 3.960 0.000 0.000 0.271 142 G C 0.111 175.050 174.900 0.065 0.000 1.236 142 G CA -0.433 44.874 45.100 0.344 0.000 0.958 142 G HN -0.074 nan 8.290 nan 0.000 0.512 143 N N -0.557 118.013 118.700 -0.216 0.000 2.356 143 N HA -0.032 4.708 4.740 0.000 0.000 0.252 143 N C 1.544 176.902 175.510 -0.253 0.000 1.241 143 N CA 0.793 53.467 53.050 -0.625 0.000 0.861 143 N CB 0.960 39.147 38.487 -0.500 0.000 1.075 143 N HN 0.500 nan 8.380 nan 0.000 0.461 144 T N -0.907 113.507 114.554 -0.233 0.000 3.069 144 T HA 0.270 4.620 4.350 0.000 0.000 0.252 144 T C 0.162 174.811 174.700 -0.086 0.000 1.053 144 T CA 0.080 62.113 62.100 -0.112 0.000 0.964 144 T CB 0.271 69.094 68.868 -0.075 0.000 1.005 144 T HN 0.186 nan 8.240 nan 0.000 0.532 145 K N 1.684 122.019 120.400 -0.108 0.000 2.270 145 K HA 0.559 4.879 4.320 0.000 0.000 0.255 145 K C 1.001 177.575 176.600 -0.043 0.000 0.936 145 K CA -0.413 55.837 56.287 -0.063 0.000 0.809 145 K CB 1.951 34.416 32.500 -0.058 0.000 1.131 145 K HN 0.100 nan 8.250 nan 0.000 0.427 146 S N -0.181 115.509 115.700 -0.018 0.000 2.458 146 S HA 0.001 4.471 4.470 0.000 0.000 0.223 146 S C 0.677 175.282 174.600 0.007 0.000 1.019 146 S CA 0.346 58.547 58.200 0.000 0.000 0.937 146 S CB 0.155 63.361 63.200 0.009 0.000 0.788 146 S HN 0.287 nan 8.310 nan 0.000 0.511 147 S N 0.876 116.577 115.700 0.003 0.000 2.651 147 S HA 0.680 5.150 4.470 0.000 0.000 0.246 147 S C 0.396 175.000 174.600 0.007 0.000 1.039 147 S CA -0.237 57.968 58.200 0.009 0.000 1.013 147 S CB 0.722 63.927 63.200 0.009 0.000 0.861 147 S HN 0.816 nan 8.310 nan 0.000 0.485 148 G N 0.425 109.225 108.800 0.001 0.000 2.604 148 G HA2 0.543 4.503 3.960 0.000 0.000 0.242 148 G HA3 0.543 4.503 3.960 0.000 0.000 0.242 148 G C -1.598 173.298 174.900 -0.007 0.000 1.208 148 G CA -0.415 44.687 45.100 0.003 0.000 0.912 148 G HN 0.070 nan 8.290 nan 0.000 0.502 149 T N 0.425 114.975 114.554 -0.007 0.000 3.143 149 T HA 0.619 4.969 4.350 0.000 0.000 0.312 149 T C -1.095 173.586 174.700 -0.031 0.000 0.986 149 T CA -0.220 61.870 62.100 -0.017 0.000 1.024 149 T CB 1.257 70.182 68.868 0.095 0.000 1.030 149 T HN 0.917 nan 8.240 nan 0.000 0.448 150 S N 3.192 118.795 115.700 -0.161 0.000 2.511 150 S HA 0.467 4.937 4.470 0.000 0.000 0.233 150 S C -1.492 172.993 174.600 -0.193 0.000 1.104 150 S CA -0.564 57.583 58.200 -0.087 0.000 1.129 150 S CB 0.190 63.358 63.200 -0.052 0.000 1.159 150 S HN 0.545 nan 8.310 nan 0.000 0.451 151 Y N 4.895 125.228 120.300 0.055 0.000 2.327 151 Y HA 0.441 4.991 4.550 0.000 0.000 0.336 151 Y C -1.385 174.557 175.900 0.070 0.000 1.035 151 Y CA -1.409 56.736 58.100 0.075 0.000 1.165 151 Y CB 0.772 39.282 38.460 0.084 0.000 1.181 151 Y HN 0.482 nan 8.280 nan 0.000 0.494 152 P HA 0.113 nan 4.420 nan 0.000 0.276 152 P C -0.486 176.924 177.300 0.183 0.000 1.244 152 P CA -0.266 62.925 63.100 0.152 0.000 0.801 152 P CB 1.664 33.434 31.700 0.116 0.000 1.006 153 D N -0.492 119.990 120.400 0.138 0.000 2.271 153 D HA 0.027 4.667 4.640 0.000 0.000 0.206 153 D C 0.783 177.190 176.300 0.178 0.000 0.967 153 D CA 0.841 54.908 54.000 0.113 0.000 0.867 153 D CB 0.268 41.111 40.800 0.072 0.000 0.960 153 D HN 0.269 nan 8.370 nan 0.000 0.509 154 V N -0.512 119.524 119.914 0.202 0.000 2.769 154 V HA 0.445 4.565 4.120 0.000 0.000 0.312 154 V C -0.032 176.167 176.094 0.175 0.000 1.058 154 V CA -1.369 61.068 62.300 0.228 0.000 0.952 154 V CB 2.063 33.951 31.823 0.107 0.000 1.019 154 V HN -0.138 nan 8.190 nan 0.000 0.445 155 L N 3.475 124.718 121.223 0.033 0.000 2.499 155 L HA 0.347 4.687 4.340 0.000 0.000 0.273 155 L C 0.200 176.849 176.870 -0.368 0.000 1.195 155 L CA 0.852 55.342 54.840 -0.583 0.000 0.882 155 L CB -0.150 41.488 42.059 -0.702 0.000 1.133 155 L HN 0.748 nan 8.230 nan 0.000 0.483 156 K N 4.165 124.316 120.400 -0.415 0.000 2.156 156 K HA 0.507 4.827 4.320 0.000 0.000 0.254 156 K C -0.983 175.369 176.600 -0.413 0.000 0.950 156 K CA -0.412 55.679 56.287 -0.327 0.000 0.849 156 K CB 1.650 34.020 32.500 -0.217 0.000 1.100 156 K HN 0.620 nan 8.250 nan 0.000 0.434 157 c N 1.711 119.961 118.600 -0.584 0.000 2.614 157 c HA 0.716 5.286 4.570 0.000 0.000 0.320 157 c C -0.930 172.744 174.090 -0.693 0.000 1.200 157 c CA -0.773 55.151 56.329 -0.675 0.000 1.700 157 c CB 1.317 43.315 42.510 -0.853 0.000 2.275 157 c HN 0.761 nan 8.230 nan 0.000 0.492 158 L N 2.818 123.847 121.223 -0.322 0.000 2.526 158 L HA 0.532 4.872 4.340 0.000 0.000 0.263 158 L C -1.306 175.600 176.870 0.060 0.000 0.943 158 L CA -0.188 54.606 54.840 -0.077 0.000 0.859 158 L CB 1.352 43.401 42.059 -0.016 0.000 1.313 158 L HN 0.468 nan 8.230 nan 0.000 0.406 159 K N 4.093 124.602 120.400 0.183 0.000 2.234 159 K HA 0.861 5.181 4.320 0.000 0.000 0.277 159 K C -0.836 175.881 176.600 0.194 0.000 1.038 159 K CA -0.255 56.132 56.287 0.167 0.000 0.888 159 K CB 1.608 34.221 32.500 0.189 0.000 1.091 159 K HN 0.741 nan 8.250 nan 0.000 0.467 160 A N 4.862 127.733 122.820 0.086 0.000 2.549 160 A HA 0.645 4.965 4.320 0.000 0.000 0.297 160 A C -2.780 174.732 177.584 -0.120 0.000 1.061 160 A CA -1.403 50.623 52.037 -0.019 0.000 0.690 160 A CB 1.974 20.964 19.000 -0.016 0.000 1.287 160 A HN 0.388 nan 8.150 nan 0.000 0.402 161 P HA 0.502 nan 4.420 nan 0.000 0.284 161 P C -0.625 176.595 177.300 -0.133 0.000 1.258 161 P CA -0.340 62.661 63.100 -0.165 0.000 0.824 161 P CB 1.045 32.638 31.700 -0.178 0.000 1.038 162 I N 2.352 122.873 120.570 -0.082 0.000 2.496 162 I HA 0.117 4.287 4.170 0.000 0.000 0.285 162 I C 0.909 177.014 176.117 -0.019 0.000 1.080 162 I CA -0.365 60.921 61.300 -0.022 0.000 1.404 162 I CB 0.193 38.120 38.000 -0.122 0.000 1.403 162 I HN 0.125 nan 8.210 nan 0.000 0.539 163 L N 5.214 126.461 121.223 0.040 0.000 2.421 163 L HA 0.293 4.633 4.340 0.000 0.000 0.263 163 L C 0.750 177.641 176.870 0.035 0.000 1.122 163 L CA -0.574 54.279 54.840 0.021 0.000 0.804 163 L CB 1.233 43.312 42.059 0.034 0.000 1.150 163 L HN 0.678 nan 8.230 nan 0.000 0.457 164 S N -0.965 114.746 115.700 0.018 0.000 2.579 164 S HA -0.044 4.426 4.470 0.000 0.000 0.275 164 S C 0.580 175.206 174.600 0.042 0.000 1.345 164 S CA -0.425 57.786 58.200 0.019 0.000 1.031 164 S CB 1.144 64.350 63.200 0.009 0.000 0.892 164 S HN 0.742 nan 8.310 nan 0.000 0.529 165 D N 1.862 122.288 120.400 0.043 0.000 2.123 165 D HA -0.173 4.467 4.640 0.000 0.000 0.196 165 D C 2.199 178.532 176.300 0.054 0.000 0.992 165 D CA 2.074 56.110 54.000 0.060 0.000 0.833 165 D CB -0.319 40.511 40.800 0.049 0.000 0.954 165 D HN 0.705 nan 8.370 nan 0.000 0.455 166 S N -1.001 114.722 115.700 0.037 0.000 2.368 166 S HA -0.201 4.269 4.470 0.000 0.000 0.225 166 S C 2.147 176.766 174.600 0.031 0.000 1.030 166 S CA 1.462 59.681 58.200 0.032 0.000 0.999 166 S CB -0.730 62.482 63.200 0.021 0.000 0.844 166 S HN 0.203 nan 8.310 nan 0.000 0.459 167 S N 0.243 115.959 115.700 0.028 0.000 2.368 167 S HA -0.140 4.330 4.470 0.000 0.000 0.225 167 S C 2.155 176.773 174.600 0.030 0.000 1.030 167 S CA 1.116 59.328 58.200 0.020 0.000 0.999 167 S CB -1.131 62.078 63.200 0.016 0.000 0.844 167 S HN 0.738 nan 8.310 nan 0.000 0.459 168 c N 1.583 120.220 118.600 0.061 0.000 2.436 168 c HA 0.010 4.580 4.570 0.000 0.000 0.277 168 c C 2.633 176.799 174.090 0.126 0.000 1.241 168 c CA 1.302 57.693 56.329 0.104 0.000 1.721 168 c CB -1.262 41.320 42.510 0.120 0.000 2.043 168 c HN 0.636 nan 8.230 nan 0.000 0.472 169 K N 0.286 120.748 120.400 0.103 0.000 2.147 169 K HA -0.094 4.226 4.320 0.000 0.000 0.205 169 K C 2.202 178.846 176.600 0.074 0.000 1.049 169 K CA 1.651 58.002 56.287 0.107 0.000 0.936 169 K CB -0.204 32.345 32.500 0.082 0.000 0.722 169 K HN 0.440 nan 8.250 nan 0.000 0.446 170 S N 0.702 116.423 115.700 0.035 0.000 2.406 170 S HA -0.079 4.391 4.470 0.000 0.000 0.228 170 S C 2.025 176.599 174.600 -0.044 0.000 1.020 170 S CA 1.045 59.247 58.200 0.003 0.000 0.965 170 S CB -0.029 63.168 63.200 -0.004 0.000 0.798 170 S HN 0.415 nan 8.310 nan 0.000 0.488 171 A N 0.145 122.912 122.820 -0.089 0.000 1.897 171 A HA 0.081 4.401 4.320 0.000 0.000 0.215 171 A C 0.444 177.753 177.584 -0.458 0.000 1.181 171 A CA 0.857 52.712 52.037 -0.303 0.000 0.620 171 A CB -0.297 18.478 19.000 -0.375 0.000 0.821 171 A HN 0.551 nan 8.150 nan 0.000 0.443 172 Y N -0.387 119.948 120.300 0.057 0.000 2.658 172 Y HA 0.340 4.890 4.550 0.000 0.000 0.362 172 Y C -2.698 173.264 175.900 0.104 0.000 1.017 172 Y CA -2.721 55.447 58.100 0.112 0.000 1.134 172 Y CB 0.528 39.101 38.460 0.188 0.000 1.144 172 Y HN 0.115 nan 8.280 nan 0.000 0.655 173 P HA 0.014 nan 4.420 nan 0.000 0.261 173 P C 0.960 178.332 177.300 0.121 0.000 1.183 173 P CA 1.405 64.573 63.100 0.114 0.000 0.761 173 P CB 0.666 32.407 31.700 0.068 0.000 0.785 174 G N 3.122 111.982 108.800 0.100 0.000 2.187 174 G HA2 -0.323 3.637 3.960 0.000 0.000 0.261 174 G HA3 -0.323 3.637 3.960 0.000 0.000 0.261 174 G C 0.623 175.576 174.900 0.087 0.000 1.000 174 G CA 0.415 45.562 45.100 0.078 0.000 0.718 174 G HN 0.599 nan 8.290 nan 0.000 0.519 175 Q N -1.243 118.646 119.800 0.148 0.000 2.245 175 Q HA 0.330 4.670 4.340 0.000 0.000 0.250 175 Q C 0.713 176.846 176.000 0.222 0.000 0.830 175 Q CA -0.231 55.667 55.803 0.158 0.000 0.950 175 Q CB 1.065 29.948 28.738 0.243 0.000 1.124 175 Q HN 0.493 nan 8.270 nan 0.000 0.502 176 I N 2.901 123.601 120.570 0.217 0.000 2.312 176 I HA 0.136 4.306 4.170 0.000 0.000 0.291 176 I C 0.848 177.047 176.117 0.136 0.000 1.031 176 I CA 0.140 61.558 61.300 0.197 0.000 1.293 176 I CB 0.441 38.544 38.000 0.172 0.000 1.403 176 I HN 0.092 nan 8.210 nan 0.000 0.484 177 T N 1.652 116.285 114.554 0.131 0.000 2.862 177 T HA 0.213 4.563 4.350 0.000 0.000 0.276 177 T C 1.268 176.023 174.700 0.092 0.000 0.974 177 T CA -0.223 61.932 62.100 0.092 0.000 0.966 177 T CB 1.149 70.065 68.868 0.079 0.000 1.072 177 T HN 0.586 nan 8.240 nan 0.000 0.538 178 S N 0.136 115.874 115.700 0.064 0.000 2.547 178 S HA -0.049 4.421 4.470 0.000 0.000 0.235 178 S C 0.978 175.620 174.600 0.069 0.000 0.980 178 S CA 0.135 58.368 58.200 0.055 0.000 0.941 178 S CB -0.625 62.587 63.200 0.021 0.000 0.763 178 S HN 0.708 nan 8.310 nan 0.000 0.532 179 N N 0.825 119.582 118.700 0.094 0.000 2.251 179 N HA 0.378 5.118 4.740 0.000 0.000 0.217 179 N C -0.458 175.178 175.510 0.210 0.000 1.124 179 N CA 0.229 53.367 53.050 0.146 0.000 0.843 179 N CB 0.325 38.912 38.487 0.167 0.000 1.024 179 N HN 0.525 nan 8.380 nan 0.000 0.501 180 M N 0.260 119.973 119.600 0.187 0.000 2.593 180 M HA 0.492 4.972 4.480 0.000 0.000 0.290 180 M C -1.319 175.113 176.300 0.221 0.000 1.244 180 M CA -1.041 54.349 55.300 0.150 0.000 0.857 180 M CB 2.635 35.300 32.600 0.108 0.000 1.738 180 M HN -0.035 nan 8.290 nan 0.000 0.461 181 F N -1.036 118.954 119.950 0.065 0.000 2.631 181 F HA 0.821 5.348 4.527 0.000 0.000 0.308 181 F C -1.603 174.242 175.800 0.075 0.000 1.097 181 F CA -1.238 56.797 58.000 0.058 0.000 0.952 181 F CB 0.759 39.791 39.000 0.053 0.000 1.307 181 F HN 0.525 nan 8.300 nan 0.000 0.450 182 c N 2.213 120.952 118.600 0.231 0.000 2.365 182 c HA 0.941 5.511 4.570 0.000 0.000 0.349 182 c C 0.103 174.362 174.090 0.282 0.000 1.191 182 c CA -0.077 56.338 56.329 0.143 0.000 2.114 182 c CB 0.718 43.291 42.510 0.106 0.000 2.367 182 c HN 1.085 nan 8.230 nan 0.000 0.530 183 A N 2.014 124.976 122.820 0.236 0.000 2.599 183 A HA 0.628 4.948 4.320 0.000 0.000 0.281 183 A C -1.461 176.162 177.584 0.065 0.000 1.137 183 A CA -0.378 51.730 52.037 0.119 0.000 0.767 183 A CB 0.196 19.194 19.000 -0.002 0.000 1.266 183 A HN 0.766 nan 8.150 nan 0.000 0.420 184 Y N 2.580 122.909 120.300 0.049 0.000 2.327 184 Y HA 0.333 4.883 4.550 0.000 0.000 0.336 184 Y C 1.345 177.259 175.900 0.023 0.000 1.035 184 Y CA -0.658 57.461 58.100 0.032 0.000 1.165 184 Y CB 1.059 39.536 38.460 0.027 0.000 1.181 184 Y HN 0.620 nan 8.280 nan 0.000 0.494 185 L N 2.138 123.438 121.223 0.129 0.000 2.265 185 L HA -0.159 4.181 4.340 0.000 0.000 0.215 185 L C 2.166 179.079 176.870 0.072 0.000 1.117 185 L CA 1.056 55.937 54.840 0.069 0.000 0.782 185 L CB -0.188 41.890 42.059 0.032 0.000 0.914 185 L HN 0.746 nan 8.230 nan 0.000 0.441 186 E N 1.114 121.376 120.200 0.103 0.000 2.347 186 E HA -0.006 4.344 4.350 0.000 0.000 0.196 186 E C 0.889 177.520 176.600 0.052 0.000 1.008 186 E CA 0.837 57.276 56.400 0.064 0.000 0.852 186 E CB -0.044 29.688 29.700 0.054 0.000 0.783 186 E HN 0.294 nan 8.360 nan 0.000 0.505 187 G N 1.839 110.688 108.800 0.083 0.000 3.436 187 G HA2 -0.185 3.775 3.960 0.000 0.000 0.685 187 G HA3 -0.185 3.775 3.960 0.000 0.000 0.685 187 G C -0.778 174.138 174.900 0.026 0.000 1.039 187 G CA -0.242 44.895 45.100 0.062 0.000 0.879 187 G HN 0.204 nan 8.290 nan 0.000 0.478 188 K N 0.496 120.911 120.400 0.024 0.000 6.999 188 K HA -0.008 4.312 4.320 0.000 0.000 0.712 188 K C -0.340 176.366 176.600 0.177 0.000 2.465 188 K CA 1.607 57.940 56.287 0.077 0.000 1.780 188 K CB -0.099 32.415 32.500 0.023 0.000 1.897 188 K HN 1.138 nan 8.250 nan 0.000 0.299 189 D N -0.178 120.300 120.400 0.130 0.000 2.808 189 D HA 0.245 4.885 4.640 0.000 0.000 0.294 189 D C -1.107 175.258 176.300 0.108 0.000 1.278 189 D CA 0.182 54.266 54.000 0.140 0.000 0.756 189 D CB 1.093 41.961 40.800 0.112 0.000 1.271 189 D HN 0.336 nan 8.370 nan 0.000 0.425 190 S N -0.446 115.332 115.700 0.130 0.000 2.707 190 S HA 0.810 5.280 4.470 0.000 0.000 0.276 190 S C 0.057 174.698 174.600 0.068 0.000 1.179 190 S CA -0.485 57.779 58.200 0.107 0.000 0.992 190 S CB 1.601 64.903 63.200 0.170 0.000 1.030 190 S HN 0.738 nan 8.310 nan 0.000 0.554 191 c N -0.456 118.188 118.600 0.074 0.000 3.316 191 c HA 0.539 5.109 4.570 0.000 0.000 0.360 191 c C -1.328 172.841 174.090 0.132 0.000 1.560 191 c CA -0.501 55.873 56.329 0.075 0.000 1.229 191 c CB 0.864 43.396 42.510 0.036 0.000 1.823 191 c HN 0.994 nan 8.230 nan 0.000 0.440 192 Q N 0.690 120.586 119.800 0.159 0.000 2.283 192 Q HA 0.409 4.749 4.340 0.000 0.000 0.301 192 Q C 0.966 177.185 176.000 0.366 0.000 1.063 192 Q CA 2.150 58.101 55.803 0.245 0.000 0.952 192 Q CB 0.111 29.010 28.738 0.267 0.000 1.166 192 Q HN 1.531 nan 8.270 nan 0.000 0.381 193 G N 2.555 111.563 108.800 0.346 0.000 2.213 193 G HA2 -0.215 3.745 3.960 0.000 0.000 0.226 193 G HA3 -0.215 3.745 3.960 0.000 0.000 0.226 193 G C 0.438 175.585 174.900 0.412 0.000 0.992 193 G CA 0.142 45.496 45.100 0.424 0.000 0.632 193 G HN 0.615 nan 8.290 nan 0.000 0.511 194 D N 0.712 121.280 120.400 0.281 0.000 2.366 194 D HA 0.233 4.873 4.640 0.000 0.000 0.205 194 D C 1.398 177.797 176.300 0.165 0.000 1.022 194 D CA 0.600 54.727 54.000 0.212 0.000 0.868 194 D CB 0.192 41.083 40.800 0.151 0.000 0.953 194 D HN 0.307 nan 8.370 nan 0.000 0.514 195 S N -0.488 115.312 115.700 0.167 0.000 2.571 195 S HA 0.231 4.701 4.470 0.000 0.000 0.298 195 S C 1.561 176.176 174.600 0.026 0.000 1.280 195 S CA 1.113 59.393 58.200 0.133 0.000 1.052 195 S CB 0.611 63.957 63.200 0.244 0.000 0.799 195 S HN 0.505 nan 8.310 nan 0.000 0.501 196 G N 2.301 111.099 108.800 -0.004 0.000 2.267 196 G HA2 -0.217 3.743 3.960 0.000 0.000 0.257 196 G HA3 -0.217 3.743 3.960 0.000 0.000 0.257 196 G C 0.484 175.409 174.900 0.041 0.000 0.998 196 G CA 0.172 45.254 45.100 -0.030 0.000 0.620 196 G HN 1.166 nan 8.290 nan 0.000 0.529 197 G N 1.011 109.858 108.800 0.079 0.000 2.667 197 G HA2 0.534 4.494 3.960 0.000 0.000 0.250 197 G HA3 0.534 4.494 3.960 0.000 0.000 0.250 197 G C -1.683 173.284 174.900 0.113 0.000 1.212 197 G CA -0.027 45.128 45.100 0.093 0.000 0.874 197 G HN 0.406 nan 8.290 nan 0.000 0.561 198 P HA 0.318 nan 4.420 nan 0.000 0.281 198 P C -0.837 176.517 177.300 0.089 0.000 1.249 198 P CA -0.404 62.777 63.100 0.136 0.000 0.810 198 P CB 1.892 33.746 31.700 0.257 0.000 1.008 199 V N 3.431 123.377 119.914 0.054 0.000 2.340 199 V HA 0.163 4.283 4.120 0.000 0.000 0.277 199 V C 0.149 176.244 176.094 0.001 0.000 1.017 199 V CA -0.628 61.661 62.300 -0.018 0.000 0.820 199 V CB 1.706 33.477 31.823 -0.086 0.000 1.028 199 V HN 0.270 nan 8.190 nan 0.000 0.436 200 V N 3.827 123.736 119.914 -0.007 0.000 2.427 200 V HA 0.481 4.601 4.120 0.000 0.000 0.286 200 V C -0.089 175.980 176.094 -0.041 0.000 1.034 200 V CA -0.321 61.949 62.300 -0.050 0.000 0.893 200 V CB 1.603 33.374 31.823 -0.087 0.000 0.982 200 V HN 0.939 nan 8.190 nan 0.000 0.452 201 c N 2.640 121.204 118.600 -0.061 0.000 2.396 201 c HA 0.549 5.119 4.570 0.000 0.000 0.321 201 c C 0.864 174.919 174.090 -0.057 0.000 1.233 201 c CA -0.830 55.464 56.329 -0.059 0.000 1.440 201 c CB 0.511 42.970 42.510 -0.085 0.000 2.110 201 c HN 1.012 nan 8.230 nan 0.000 0.473 202 S N 1.320 116.995 115.700 -0.041 0.000 3.614 202 S HA -0.118 4.352 4.470 0.000 0.000 0.360 202 S C 1.251 175.825 174.600 -0.043 0.000 1.023 202 S CA 1.610 59.788 58.200 -0.037 0.000 1.114 202 S CB -1.492 61.684 63.200 -0.041 0.000 0.907 202 S HN 2.468 nan 8.310 nan 0.000 0.470 203 G N -0.721 108.050 108.800 -0.048 0.000 2.168 203 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 203 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 203 G C 0.049 174.886 174.900 -0.105 0.000 0.977 203 G CA 1.026 46.084 45.100 -0.069 0.000 0.659 203 G HN 0.588 nan 8.290 nan 0.000 0.533 210 Q N 2.191 122.002 119.800 0.018 0.000 2.391 210 Q HA 0.494 4.834 4.340 0.000 0.000 0.211 210 Q C 0.628 176.772 176.000 0.239 0.000 0.908 210 Q CA 0.838 56.668 55.803 0.045 0.000 0.920 210 Q CB 1.684 30.369 28.738 -0.089 0.000 1.056 210 Q HN 0.762 nan 8.270 nan 0.000 0.523 211 G N 0.050 109.012 108.800 0.270 0.000 2.695 211 G HA2 0.682 4.642 3.960 0.000 0.000 0.290 211 G HA3 0.682 4.642 3.960 0.000 0.000 0.290 211 G C -1.409 173.612 174.900 0.202 0.000 1.410 211 G CA -0.576 44.741 45.100 0.362 0.000 0.844 211 G HN 0.020 nan 8.290 nan 0.000 0.478 212 I N 0.593 121.282 120.570 0.200 0.000 2.499 212 I HA 0.255 4.425 4.170 0.000 0.000 0.288 212 I C -0.052 176.201 176.117 0.227 0.000 1.048 212 I CA -1.053 60.347 61.300 0.167 0.000 1.062 212 I CB 2.399 40.455 38.000 0.093 0.000 1.238 212 I HN 0.171 nan 8.210 nan 0.000 0.426 213 V N 4.920 124.985 119.914 0.253 0.000 2.557 213 V HA -0.020 4.100 4.120 0.000 0.000 0.301 213 V C 0.802 176.919 176.094 0.039 0.000 1.026 213 V CA 0.816 63.211 62.300 0.159 0.000 1.137 213 V CB 0.871 32.796 31.823 0.169 0.000 0.917 213 V HN 0.980 nan 8.190 nan 0.000 0.484 214 S N 4.652 120.276 115.700 -0.128 0.000 3.334 214 S HA 0.363 4.833 4.470 0.000 0.000 0.224 214 S C -0.110 174.594 174.600 0.173 0.000 0.959 214 S CA 0.051 58.332 58.200 0.134 0.000 0.815 214 S CB 0.562 63.843 63.200 0.135 0.000 0.861 214 S HN 0.886 nan 8.310 nan 0.000 0.596 215 W N 0.097 121.231 121.300 -0.277 0.000 2.923 215 W HA 0.651 5.311 4.660 0.000 0.000 0.373 215 W C -0.575 175.757 176.519 -0.311 0.000 1.205 215 W CA -0.503 56.686 57.345 -0.261 0.000 1.180 215 W CB 0.365 29.671 29.460 -0.257 0.000 1.477 215 W HN 0.653 nan 8.180 nan 0.000 0.581 216 G N 0.310 109.156 108.800 0.076 0.000 2.387 216 G HA2 0.399 4.359 3.960 0.000 0.000 0.294 216 G HA3 0.399 4.359 3.960 0.000 0.000 0.294 216 G C -1.866 173.161 174.900 0.210 0.000 1.509 216 G CA -0.253 44.808 45.100 -0.066 0.000 0.806 216 G HN 0.669 nan 8.290 nan 0.000 0.546 220 c N 0.929 119.566 118.600 0.063 0.000 3.206 220 c HA 0.787 5.357 4.570 0.000 0.000 0.206 220 c C -0.447 173.673 174.090 0.050 0.000 1.836 220 c CA -0.567 55.794 56.329 0.053 0.000 1.382 220 c CB -0.869 41.665 42.510 0.040 0.000 2.405 220 c HN 0.604 nan 8.230 nan 0.000 0.516 221 Q N 0.339 120.171 119.800 0.054 0.000 2.920 221 Q HA 0.115 4.455 4.340 0.000 0.000 0.255 221 Q C -1.073 174.948 176.000 0.034 0.000 0.976 221 Q CA -0.387 55.440 55.803 0.041 0.000 0.862 221 Q CB 0.807 29.572 28.738 0.044 0.000 1.952 221 Q HN 0.583 nan 8.270 nan 0.000 0.489 222 K N 1.845 122.259 120.400 0.022 0.000 2.484 222 K HA 0.032 4.352 4.320 0.000 0.000 0.280 222 K C 0.094 176.688 176.600 -0.009 0.000 1.013 222 K CA 0.474 56.769 56.287 0.014 0.000 1.029 222 K CB 0.218 32.723 32.500 0.009 0.000 0.902 222 K HN 0.586 nan 8.250 nan 0.000 0.481 223 N N 2.384 121.072 118.700 -0.019 0.000 2.753 223 N HA -0.181 4.559 4.740 0.000 0.000 0.251 223 N C -1.281 174.138 175.510 -0.152 0.000 1.097 223 N CA 1.268 54.275 53.050 -0.071 0.000 0.786 223 N CB -0.706 37.737 38.487 -0.073 0.000 1.137 223 N HN 0.610 nan 8.380 nan 0.000 0.566 224 K N 0.161 120.509 120.400 -0.086 0.000 2.842 224 K HA 0.228 4.548 4.320 0.000 0.000 0.176 224 K C -2.422 174.226 176.600 0.080 0.000 1.080 224 K CA -1.076 55.163 56.287 -0.079 0.000 0.954 224 K CB 2.048 34.568 32.500 0.034 0.000 1.203 224 K HN 0.066 nan 8.250 nan 0.000 0.611 225 P HA 0.023 nan 4.420 nan 0.000 0.273 225 P C 0.246 177.598 177.300 0.087 0.000 1.250 225 P CA -0.152 63.013 63.100 0.108 0.000 0.793 225 P CB 0.721 32.471 31.700 0.084 0.000 1.011 226 G N -0.440 108.372 108.800 0.020 0.000 2.467 226 G HA2 0.430 4.390 3.960 0.000 0.000 0.257 226 G HA3 0.430 4.390 3.960 0.000 0.000 0.257 226 G C -0.622 173.968 174.900 -0.516 0.000 1.227 226 G CA -0.393 44.556 45.100 -0.251 0.000 0.835 226 G HN 0.335 nan 8.290 nan 0.000 0.556 227 V N 2.040 121.313 119.914 -1.068 0.000 2.459 227 V HA 0.475 4.596 4.120 0.000 0.000 0.295 227 V C -0.928 174.421 176.094 -1.243 0.000 1.029 227 V CA -0.630 60.981 62.300 -1.148 0.000 0.874 227 V CB 0.842 31.518 31.823 -1.912 0.000 0.985 227 V HN 0.657 nan 8.190 nan 0.000 0.438 228 Y N 0.729 120.587 120.300 -0.738 0.000 2.536 228 Y HA 0.501 5.051 4.550 0.000 0.000 0.347 228 Y C 0.778 176.376 175.900 -0.504 0.000 1.000 228 Y CA -0.923 56.774 58.100 -0.672 0.000 1.051 228 Y CB 1.878 39.744 38.460 -0.991 0.000 1.259 228 Y HN 0.506 nan 8.280 nan 0.000 0.468 229 T N 2.224 116.750 114.554 -0.046 0.000 2.834 229 T HA 0.074 4.424 4.350 0.000 0.000 0.298 229 T C 0.014 174.873 174.700 0.264 0.000 0.966 229 T CA -0.528 61.628 62.100 0.094 0.000 1.141 229 T CB 0.151 69.055 68.868 0.060 0.000 0.905 229 T HN 0.374 nan 8.240 nan 0.000 0.535 230 K N 4.016 124.658 120.400 0.403 0.000 2.127 230 K HA 0.181 4.501 4.320 0.000 0.000 0.261 230 K C 1.113 177.972 176.600 0.432 0.000 1.129 230 K CA -0.307 56.293 56.287 0.521 0.000 0.993 230 K CB -0.250 32.497 32.500 0.412 0.000 1.410 230 K HN 0.394 nan 8.250 nan 0.000 0.380 231 V N 3.028 123.173 119.914 0.384 0.000 2.453 231 V HA -0.371 3.749 4.120 0.000 0.000 0.252 231 V C 2.310 178.570 176.094 0.276 0.000 1.068 231 V CA 1.946 64.453 62.300 0.345 0.000 1.070 231 V CB -1.069 30.889 31.823 0.225 0.000 0.664 231 V HN 0.993 nan 8.190 nan 0.000 0.461 232 c N 0.283 118.978 118.600 0.157 0.000 2.422 232 c HA -0.066 4.504 4.570 0.000 0.000 0.286 232 c C 2.143 176.253 174.090 0.033 0.000 1.412 232 c CA 0.629 57.001 56.329 0.071 0.000 1.786 232 c CB -1.660 40.855 42.510 0.008 0.000 1.835 232 c HN 0.579 nan 8.230 nan 0.000 0.533 233 N N -0.204 118.488 118.700 -0.012 0.000 2.467 233 N HA 0.091 4.831 4.740 0.000 0.000 0.184 233 N C 0.377 175.630 175.510 -0.429 0.000 1.106 233 N CA 0.758 53.654 53.050 -0.257 0.000 0.892 233 N CB -0.282 37.943 38.487 -0.437 0.000 0.969 233 N HN 0.776 nan 8.380 nan 0.000 0.454 234 Y N -1.284 119.091 120.300 0.125 0.000 2.641 234 Y HA 0.271 4.821 4.550 0.000 0.000 0.248 234 Y C 1.672 177.718 175.900 0.243 0.000 1.170 234 Y CA -0.303 57.933 58.100 0.226 0.000 1.201 234 Y CB 0.230 38.851 38.460 0.267 0.000 1.232 234 Y HN -0.219 nan 8.280 nan 0.000 0.537 235 V N 0.044 120.097 119.914 0.232 0.000 2.287 235 V HA -0.337 3.783 4.120 0.000 0.000 0.248 235 V C 2.317 178.482 176.094 0.119 0.000 1.053 235 V CA 2.624 65.014 62.300 0.150 0.000 1.027 235 V CB -0.838 31.031 31.823 0.076 0.000 0.646 235 V HN 0.605 nan 8.190 nan 0.000 0.447 236 S N -1.140 114.633 115.700 0.122 0.000 2.383 236 S HA -0.270 4.200 4.470 0.000 0.000 0.227 236 S C 1.689 176.355 174.600 0.109 0.000 1.026 236 S CA 1.337 59.587 58.200 0.083 0.000 0.981 236 S CB -0.881 62.364 63.200 0.074 0.000 0.818 236 S HN 0.716 nan 8.310 nan 0.000 0.472 237 W N 2.474 123.814 121.300 0.067 0.000 2.338 237 W HA -0.010 4.650 4.660 0.000 0.000 0.304 237 W C 1.764 178.291 176.519 0.014 0.000 1.212 237 W CA 1.277 58.668 57.345 0.077 0.000 1.264 237 W CB -0.469 29.131 29.460 0.233 0.000 1.142 237 W HN 0.263 nan 8.180 nan 0.000 0.512 238 I N 0.643 121.202 120.570 -0.019 0.000 2.142 238 I HA -0.334 3.836 4.170 0.000 0.000 0.240 238 I C 2.465 178.351 176.117 -0.385 0.000 1.078 238 I CA 1.748 62.871 61.300 -0.296 0.000 1.343 238 I CB -0.681 37.306 38.000 -0.022 0.000 1.046 238 I HN -0.075 nan 8.210 nan 0.000 0.405 239 K N 0.465 120.736 120.400 -0.215 0.000 2.026 239 K HA -0.221 4.099 4.320 0.000 0.000 0.208 239 K C 2.189 178.629 176.600 -0.266 0.000 1.048 239 K CA 1.500 57.657 56.287 -0.218 0.000 0.929 239 K CB -0.212 32.220 32.500 -0.113 0.000 0.713 239 K HN 0.383 nan 8.250 nan 0.000 0.439 240 Q N -0.124 119.535 119.800 -0.234 0.000 2.119 240 Q HA -0.107 4.233 4.340 0.000 0.000 0.201 240 Q C 2.037 177.843 176.000 -0.324 0.000 0.972 240 Q CA 1.565 57.237 55.803 -0.219 0.000 0.847 240 Q CB -0.012 28.644 28.738 -0.136 0.000 0.903 240 Q HN 0.304 nan 8.270 nan 0.000 0.433 241 T N 1.099 115.336 114.554 -0.527 0.000 2.777 241 T HA -0.069 4.281 4.350 0.000 0.000 0.266 241 T C 1.842 176.156 174.700 -0.643 0.000 1.040 241 T CA 0.823 62.552 62.100 -0.619 0.000 1.141 241 T CB -0.102 68.160 68.868 -1.010 0.000 0.868 241 T HN 0.201 nan 8.240 nan 0.000 0.444 242 I N 1.276 121.331 120.570 -0.858 0.000 2.286 242 I HA -0.155 4.015 4.170 0.000 0.000 0.248 242 I C 2.854 178.692 176.117 -0.466 0.000 1.115 242 I CA 1.015 61.654 61.300 -1.102 0.000 1.392 242 I CB -0.405 36.918 38.000 -1.128 0.000 1.065 242 I HN 0.193 nan 8.210 nan 0.000 0.418 243 A N -0.287 122.339 122.820 -0.323 0.000 1.969 243 A HA -0.119 4.201 4.320 0.000 0.000 0.218 243 A C 2.294 179.818 177.584 -0.100 0.000 1.169 243 A CA 1.732 53.672 52.037 -0.163 0.000 0.635 243 A CB -0.362 18.556 19.000 -0.138 0.000 0.810 243 A HN 0.381 nan 8.150 nan 0.000 0.445 244 S N -0.079 115.547 115.700 -0.124 0.000 2.556 244 S HA 0.168 4.638 4.470 0.000 0.000 0.216 244 S C 0.428 175.023 174.600 -0.008 0.000 0.970 244 S CA -0.421 57.742 58.200 -0.061 0.000 0.912 244 S CB -0.081 63.074 63.200 -0.074 0.000 0.790 244 S HN 0.595 nan 8.310 nan 0.000 0.504 1221 A N 0.000 122.856 122.820 0.060 0.000 2.254 1221 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1221 A CA 0.000 52.074 52.037 0.062 0.000 0.836 1221 A CB 0.000 19.027 19.000 0.044 0.000 0.831 1221 A HN 0.000 nan 8.150 nan 0.000 0.486