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 1bju_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS XXGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScAXSAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 0.000 176.094 176.117 -0.039 0.000 1.063 16 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 16 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 17 V N 4.065 123.974 119.914 -0.009 0.000 2.394 17 V HA 0.685 4.807 4.120 0.003 0.000 0.282 17 V C 1.103 177.200 176.094 0.006 0.000 1.031 17 V CA 0.430 62.725 62.300 -0.007 0.000 0.881 17 V CB 1.241 33.067 31.823 0.005 0.000 0.982 17 V HN 1.142 nan 8.190 nan 0.000 0.451 18 G N 3.522 112.321 108.800 -0.002 0.000 2.176 18 G HA2 -0.135 3.827 3.960 0.003 0.000 0.252 18 G HA3 -0.135 3.827 3.960 0.003 0.000 0.252 18 G C 0.436 175.351 174.900 0.026 0.000 1.024 18 G CA 0.218 45.318 45.100 -0.000 0.000 0.755 18 G HN 1.298 nan 8.290 nan 0.000 0.507 19 G N -0.814 108.002 108.800 0.027 0.000 2.736 19 G HA2 0.894 4.856 3.960 0.003 0.000 0.229 19 G HA3 0.894 4.856 3.960 0.003 0.000 0.229 19 G C -0.347 174.619 174.900 0.110 0.000 1.380 19 G CA -0.395 44.740 45.100 0.058 0.000 1.040 19 G HN 1.245 nan 8.290 nan 0.000 0.568 20 Y N -3.006 117.274 120.300 -0.033 0.000 2.605 20 Y HA 0.705 5.255 4.550 0.001 0.000 0.343 20 Y C -0.126 175.748 175.900 -0.044 0.000 1.036 20 Y CA -1.482 56.598 58.100 -0.033 0.000 1.065 20 Y CB 0.575 39.019 38.460 -0.026 0.000 1.288 20 Y HN 0.393 nan 8.280 nan 0.000 0.481 21 T N 1.489 116.058 114.554 0.024 0.000 2.799 21 T HA 0.092 4.444 4.350 0.003 0.000 0.296 21 T C 0.797 175.455 174.700 -0.070 0.000 0.947 21 T CA -0.286 61.777 62.100 -0.061 0.000 1.141 21 T CB 0.311 69.187 68.868 0.013 0.000 0.891 21 T HN 0.921 nan 8.240 nan 0.000 0.533 22 c N 2.700 121.169 118.600 -0.217 0.000 2.429 22 c HA 0.321 4.893 4.570 0.003 0.000 0.277 22 c C 1.701 175.779 174.090 -0.021 0.000 1.262 22 c CA 0.510 56.733 56.329 -0.177 0.000 1.733 22 c CB -1.631 40.730 42.510 -0.247 0.000 2.010 22 c HN 1.253 nan 8.230 nan 0.000 0.483 23 G N -0.642 108.142 108.800 -0.026 0.000 2.906 23 G HA2 0.395 4.357 3.960 0.003 0.000 0.686 23 G HA3 0.395 4.357 3.960 0.003 0.000 0.686 23 G C -0.492 174.398 174.900 -0.015 0.000 1.170 23 G CA -0.487 44.614 45.100 0.003 0.000 0.775 23 G HN 1.015 nan 8.290 nan 0.000 0.630 24 A N 2.296 125.118 122.820 0.003 0.000 2.524 24 A HA 0.525 4.847 4.320 0.003 0.000 0.250 24 A C 1.454 179.036 177.584 -0.003 0.000 1.078 24 A CA 1.010 53.052 52.037 0.009 0.000 0.761 24 A CB -0.154 18.860 19.000 0.024 0.000 1.012 24 A HN 2.034 nan 8.150 nan 0.000 0.500 25 N N 0.978 119.671 118.700 -0.011 0.000 2.741 25 N HA -0.190 4.552 4.740 0.003 0.000 0.251 25 N C 0.895 176.376 175.510 -0.047 0.000 1.112 25 N CA 1.680 54.715 53.050 -0.025 0.000 0.750 25 N CB -1.876 36.609 38.487 -0.004 0.000 1.119 25 N HN 1.056 nan 8.380 nan 0.000 0.561 26 T N -4.048 110.470 114.554 -0.061 0.000 3.088 26 T HA 0.197 4.549 4.350 0.003 0.000 0.259 26 T C 0.830 175.461 174.700 -0.114 0.000 1.122 26 T CA 0.438 62.506 62.100 -0.055 0.000 1.095 26 T CB 0.398 69.249 68.868 -0.027 0.000 0.930 26 T HN 0.039 nan 8.240 nan 0.000 0.508 27 V N 3.904 123.686 119.914 -0.220 0.000 2.260 27 V HA 0.298 4.420 4.120 0.003 0.000 0.263 27 V C -1.620 174.145 176.094 -0.548 0.000 1.036 27 V CA -1.609 60.410 62.300 -0.468 0.000 0.874 27 V CB 1.195 32.729 31.823 -0.482 0.000 1.116 27 V HN 0.217 nan 8.190 nan 0.000 0.454 28 P HA -0.089 nan 4.420 nan 0.000 0.233 28 P C 0.897 178.139 177.300 -0.097 0.000 1.167 28 P CA 0.871 63.880 63.100 -0.152 0.000 0.770 28 P CB 0.096 31.781 31.700 -0.025 0.000 0.837 29 Y N -1.347 118.976 120.300 0.038 0.000 2.482 29 Y HA 0.389 4.941 4.550 0.002 0.000 0.270 29 Y C 1.138 177.074 175.900 0.061 0.000 1.152 29 Y CA -1.153 56.975 58.100 0.048 0.000 1.292 29 Y CB -1.276 37.208 38.460 0.040 0.000 1.070 29 Y HN -0.151 nan 8.280 nan 0.000 0.528 30 Q N 1.911 121.605 119.800 -0.177 0.000 2.313 30 Q HA 0.448 4.790 4.340 0.003 0.000 0.266 30 Q C -1.220 174.870 176.000 0.150 0.000 0.989 30 Q CA -0.182 55.614 55.803 -0.011 0.000 0.890 30 Q CB 1.194 29.812 28.738 -0.200 0.000 1.200 30 Q HN 0.241 nan 8.270 nan 0.000 0.396 31 V N 3.227 123.273 119.914 0.219 0.000 2.864 31 V HA 0.615 4.737 4.120 0.003 0.000 0.314 31 V C -0.780 175.492 176.094 0.296 0.000 1.073 31 V CA -0.601 61.829 62.300 0.216 0.000 0.956 31 V CB 2.308 34.211 31.823 0.134 0.000 1.023 31 V HN 0.876 nan 8.190 nan 0.000 0.435 32 S N 4.204 119.997 115.700 0.155 0.000 2.472 32 S HA 0.702 5.174 4.470 0.003 0.000 0.303 32 S C -1.008 173.513 174.600 -0.132 0.000 1.099 32 S CA -0.626 57.606 58.200 0.053 0.000 1.077 32 S CB 0.784 63.823 63.200 -0.268 0.000 1.031 32 S HN 0.536 nan 8.310 nan 0.000 0.487 33 L N 4.904 125.916 121.223 -0.352 0.000 2.282 33 L HA 0.534 4.876 4.340 0.003 0.000 0.288 33 L C 0.229 176.717 176.870 -0.636 0.000 1.033 33 L CA -0.704 53.807 54.840 -0.548 0.000 0.807 33 L CB 1.197 42.719 42.059 -0.895 0.000 1.209 33 L HN 0.638 nan 8.230 nan 0.000 0.423 34 N N 1.956 120.486 118.700 -0.284 0.000 2.314 34 N HA 0.473 5.215 4.740 0.003 0.000 0.294 34 N C -1.106 174.350 175.510 -0.089 0.000 1.029 34 N CA -0.133 52.802 53.050 -0.191 0.000 0.845 34 N CB 2.261 40.590 38.487 -0.264 0.000 1.321 34 N HN 0.719 nan 8.380 nan 0.000 0.481 39 Y N -1.440 118.843 120.300 -0.028 0.000 2.662 39 Y HA 0.705 5.257 4.550 0.003 0.000 0.334 39 Y C -0.700 175.224 175.900 0.039 0.000 1.185 39 Y CA -1.969 56.120 58.100 -0.017 0.000 1.074 39 Y CB 0.225 38.673 38.460 -0.019 0.000 1.330 39 Y HN 0.168 nan 8.280 nan 0.000 0.458 40 H N 2.423 121.521 119.070 0.046 0.000 2.929 40 H HA 0.296 4.854 4.556 0.003 0.000 0.317 40 H C -0.071 175.369 175.328 0.186 0.000 1.031 40 H CA 0.257 56.277 56.048 -0.047 0.000 1.466 40 H CB 0.505 30.188 29.762 -0.131 0.000 1.482 40 H HN 0.657 nan 8.280 nan 0.000 0.561 41 F N 1.125 120.793 119.950 -0.469 0.000 2.784 41 F HA 0.445 4.974 4.527 0.004 0.000 0.323 41 F C -0.462 175.130 175.800 -0.346 0.000 1.085 41 F CA -0.750 57.108 58.000 -0.236 0.000 1.196 41 F CB -0.037 38.937 39.000 -0.042 0.000 1.053 41 F HN 0.448 nan 8.300 nan 0.000 0.578 42 c N 0.489 118.442 118.600 -1.079 0.000 3.312 42 c HA 0.733 5.305 4.570 0.003 0.000 0.332 42 c C 0.613 174.492 174.090 -0.352 0.000 1.340 42 c CA -0.626 55.378 56.329 -0.542 0.000 1.265 42 c CB 1.145 43.385 42.510 -0.450 0.000 1.563 42 c HN 0.696 nan 8.230 nan 0.000 0.471 43 G N 0.012 108.818 108.800 0.009 0.000 2.531 43 G HA2 0.808 4.770 3.960 0.003 0.000 0.313 43 G HA3 0.808 4.770 3.960 0.003 0.000 0.313 43 G C -0.200 174.730 174.900 0.050 0.000 1.238 43 G CA 0.254 45.455 45.100 0.168 0.000 0.994 43 G HN 1.429 nan 8.290 nan 0.000 0.493 44 G N -1.845 107.019 108.800 0.107 0.000 2.600 44 G HA2 0.533 4.495 3.960 0.003 0.000 0.293 44 G HA3 0.533 4.495 3.960 0.003 0.000 0.293 44 G C -1.381 173.605 174.900 0.144 0.000 1.408 44 G CA -0.316 44.836 45.100 0.088 0.000 0.782 44 G HN 0.869 nan 8.290 nan 0.000 0.482 45 S N -0.601 115.187 115.700 0.147 0.000 2.532 45 S HA 0.506 4.978 4.470 0.003 0.000 0.299 45 S C -0.812 173.889 174.600 0.167 0.000 1.105 45 S CA -0.478 57.840 58.200 0.197 0.000 1.018 45 S CB 1.724 65.019 63.200 0.158 0.000 1.021 45 S HN 0.723 nan 8.310 nan 0.000 0.483 46 L N 4.889 126.227 121.223 0.192 0.000 2.361 46 L HA 0.420 4.762 4.340 0.003 0.000 0.278 46 L C 0.626 177.579 176.870 0.138 0.000 1.113 46 L CA 0.293 55.228 54.840 0.158 0.000 0.849 46 L CB 0.094 42.245 42.059 0.154 0.000 1.155 46 L HN 0.814 nan 8.230 nan 0.000 0.452 47 I N 0.905 121.552 120.570 0.129 0.000 4.057 47 I HA 0.434 4.606 4.170 0.003 0.000 0.334 47 I C -0.181 175.990 176.117 0.089 0.000 1.308 47 I CA -0.230 61.123 61.300 0.087 0.000 1.125 47 I CB -0.143 37.894 38.000 0.061 0.000 1.034 47 I HN 0.690 nan 8.210 nan 0.000 0.401 48 N N -0.280 118.498 118.700 0.130 0.000 3.339 48 N HA 0.079 4.821 4.740 0.003 0.000 0.275 48 N C 0.268 175.857 175.510 0.131 0.000 1.514 48 N CA -0.052 53.070 53.050 0.120 0.000 0.879 48 N CB 0.390 38.953 38.487 0.127 0.000 1.557 48 N HN -0.103 nan 8.380 nan 0.000 0.524 49 S N -1.863 113.900 115.700 0.106 0.000 2.507 49 S HA -0.086 4.386 4.470 0.003 0.000 0.235 49 S C 0.940 175.574 174.600 0.056 0.000 0.988 49 S CA 1.119 59.364 58.200 0.075 0.000 0.944 49 S CB -0.332 62.900 63.200 0.053 0.000 0.762 49 S HN 0.656 nan 8.310 nan 0.000 0.526 50 Q N -1.124 118.727 119.800 0.084 0.000 2.140 50 Q HA 0.306 4.648 4.340 0.003 0.000 0.227 50 Q C -1.345 174.513 176.000 -0.237 0.000 0.798 50 Q CA -0.374 55.382 55.803 -0.079 0.000 0.987 50 Q CB 0.722 29.396 28.738 -0.106 0.000 1.161 50 Q HN 0.620 nan 8.270 nan 0.000 0.480 51 W N -0.213 121.089 121.300 0.003 0.000 2.819 51 W HA 0.595 5.257 4.660 0.003 0.000 0.337 51 W C -0.912 175.614 176.519 0.011 0.000 1.077 51 W CA -0.642 56.701 57.345 -0.003 0.000 1.226 51 W CB 1.614 31.059 29.460 -0.025 0.000 1.419 51 W HN -0.330 nan 8.180 nan 0.000 0.502 52 V N 3.476 123.545 119.914 0.259 0.000 2.680 52 V HA 0.558 4.680 4.120 0.003 0.000 0.309 52 V C -0.898 175.307 176.094 0.185 0.000 1.052 52 V CA -1.162 61.241 62.300 0.173 0.000 0.908 52 V CB 1.902 33.784 31.823 0.098 0.000 1.001 52 V HN 0.321 nan 8.190 nan 0.000 0.431 53 V N 4.190 124.189 119.914 0.143 0.000 2.483 53 V HA 0.882 5.004 4.120 0.003 0.000 0.295 53 V C -0.065 176.085 176.094 0.093 0.000 1.035 53 V CA 0.493 62.869 62.300 0.126 0.000 0.896 53 V CB 1.948 33.837 31.823 0.110 0.000 0.986 53 V HN 1.036 nan 8.190 nan 0.000 0.447 54 S N 4.269 120.012 115.700 0.072 0.000 2.880 54 S HA 0.877 5.349 4.470 0.003 0.000 0.308 54 S C -0.519 174.070 174.600 -0.018 0.000 1.195 54 S CA -0.033 58.180 58.200 0.022 0.000 0.866 54 S CB 1.575 64.774 63.200 -0.002 0.000 1.254 54 S HN 1.542 nan 8.310 nan 0.000 0.571 55 A N 0.588 123.352 122.820 -0.093 0.000 2.310 55 A HA 0.741 5.063 4.320 0.003 0.000 0.299 55 A C 1.103 178.562 177.584 -0.209 0.000 1.147 55 A CA 0.156 52.090 52.037 -0.172 0.000 0.818 55 A CB 0.463 19.273 19.000 -0.317 0.000 1.096 55 A HN 1.305 nan 8.150 nan 0.000 0.495 56 A N 1.221 123.858 122.820 -0.306 0.000 1.972 56 A HA -0.139 4.183 4.320 0.003 0.000 0.219 56 A C 1.719 179.079 177.584 -0.372 0.000 1.169 56 A CA 1.671 53.432 52.037 -0.460 0.000 0.635 56 A CB -0.963 17.397 19.000 -1.067 0.000 0.810 56 A HN 1.080 nan 8.150 nan 0.000 0.446 57 H N -2.194 116.711 119.070 -0.276 0.000 2.561 57 H HA -0.014 4.544 4.556 0.002 0.000 0.278 57 H C 1.180 176.568 175.328 0.101 0.000 1.014 57 H CA 1.165 57.224 56.048 0.017 0.000 1.211 57 H CB -0.549 29.286 29.762 0.122 0.000 1.365 57 H HN 0.402 nan 8.280 nan 0.000 0.594 58 c N 1.047 119.600 118.600 -0.077 0.000 2.626 58 c HA 0.068 4.640 4.570 0.003 0.000 0.266 58 c C 0.822 175.043 174.090 0.218 0.000 1.317 58 c CA -0.691 55.698 56.329 0.100 0.000 1.716 58 c CB -2.176 40.336 42.510 0.004 0.000 1.819 58 c HN 0.578 nan 8.230 nan 0.000 0.578 59 Y N 3.229 123.565 120.300 0.059 0.000 2.610 59 Y HA 0.291 4.843 4.550 0.003 0.000 0.332 59 Y C 0.306 176.216 175.900 0.016 0.000 1.201 59 Y CA 0.793 58.925 58.100 0.053 0.000 1.465 59 Y CB 0.086 38.558 38.460 0.021 0.000 1.283 59 Y HN 0.241 nan 8.280 nan 0.000 0.563 60 K N 3.535 123.347 120.400 -0.980 0.000 2.556 60 K HA 0.370 4.692 4.320 0.003 0.000 0.274 60 K C -1.079 175.022 176.600 -0.831 0.000 0.966 60 K CA -0.919 54.841 56.287 -0.879 0.000 0.865 60 K CB 1.935 34.033 32.500 -0.669 0.000 1.444 60 K HN 0.691 nan 8.250 nan 0.000 0.433 61 S N -0.692 114.694 115.700 -0.523 0.000 2.617 61 S HA 0.560 5.032 4.470 0.003 0.000 0.269 61 S C 0.809 175.289 174.600 -0.201 0.000 1.292 61 S CA 0.145 58.190 58.200 -0.259 0.000 1.010 61 S CB 1.151 64.279 63.200 -0.120 0.000 0.944 61 S HN 0.977 nan 8.310 nan 0.000 0.536 62 G N 0.705 109.432 108.800 -0.122 0.000 2.212 62 G HA2 -0.198 3.764 3.960 0.003 0.000 0.255 62 G HA3 -0.198 3.764 3.960 0.003 0.000 0.255 62 G C -0.224 174.616 174.900 -0.100 0.000 1.062 62 G CA -0.153 44.883 45.100 -0.107 0.000 0.815 62 G HN 0.769 nan 8.290 nan 0.000 0.497 63 I N 0.189 120.723 120.570 -0.061 0.000 2.395 63 I HA 0.316 4.488 4.170 0.003 0.000 0.289 63 I C 0.669 176.766 176.117 -0.034 0.000 1.023 63 I CA -0.242 61.058 61.300 0.000 0.000 1.350 63 I CB 1.554 39.583 38.000 0.048 0.000 1.409 63 I HN 0.289 nan 8.210 nan 0.000 0.507 64 Q N 5.718 125.486 119.800 -0.053 0.000 2.322 64 Q HA 0.453 4.795 4.340 0.003 0.000 0.265 64 Q C -1.508 174.441 176.000 -0.084 0.000 0.985 64 Q CA -0.699 55.059 55.803 -0.074 0.000 0.849 64 Q CB 2.081 30.749 28.738 -0.117 0.000 1.274 64 Q HN 0.481 nan 8.270 nan 0.000 0.449 65 V N 4.950 124.836 119.914 -0.047 0.000 2.465 65 V HA 0.412 4.534 4.120 0.003 0.000 0.279 65 V C -0.115 175.989 176.094 0.016 0.000 1.045 65 V CA -0.316 61.965 62.300 -0.033 0.000 0.938 65 V CB 1.277 33.094 31.823 -0.010 0.000 0.986 65 V HN 0.727 nan 8.190 nan 0.000 0.467 66 R N 4.980 125.484 120.500 0.007 0.000 2.337 66 R HA 0.617 4.959 4.340 0.003 0.000 0.319 66 R C -1.300 175.080 176.300 0.133 0.000 0.954 66 R CA -0.626 55.543 56.100 0.114 0.000 0.840 66 R CB 1.400 31.659 30.300 -0.067 0.000 1.164 66 R HN 0.484 nan 8.270 nan 0.000 0.472 70 E N 0.443 120.745 120.200 0.171 0.000 2.301 70 E HA 0.396 4.748 4.350 0.003 0.000 0.275 70 E C 0.069 176.853 176.600 0.306 0.000 1.030 70 E CA -0.180 56.345 56.400 0.209 0.000 0.852 70 E CB 2.580 32.363 29.700 0.139 0.000 1.060 70 E HN 0.219 nan 8.360 nan 0.000 0.401 71 D N 0.832 121.381 120.400 0.248 0.000 3.106 71 D HA -0.059 4.583 4.640 0.003 0.000 0.216 71 D C -0.104 176.389 176.300 0.322 0.000 1.540 71 D CA -0.113 54.054 54.000 0.278 0.000 1.389 71 D CB 0.216 41.096 40.800 0.134 0.000 1.080 71 D HN 0.237 nan 8.370 nan 0.000 0.270 72 N N 1.303 120.105 118.700 0.169 0.000 2.420 72 N HA 0.063 4.805 4.740 0.003 0.000 0.262 72 N C 1.252 176.774 175.510 0.020 0.000 1.144 72 N CA -0.016 53.106 53.050 0.120 0.000 0.952 72 N CB 0.628 39.160 38.487 0.076 0.000 1.081 72 N HN 0.436 nan 8.380 nan 0.000 0.480 73 I N 0.422 120.917 120.570 -0.125 0.000 3.291 73 I HA 0.048 4.220 4.170 0.003 0.000 0.279 73 I C 0.552 176.577 176.117 -0.153 0.000 1.294 73 I CA 0.500 61.625 61.300 -0.292 0.000 1.428 73 I CB -0.073 37.524 38.000 -0.671 0.000 1.070 73 I HN 0.198 nan 8.210 nan 0.000 0.478 74 N N 0.821 119.479 118.700 -0.069 0.000 2.236 74 N HA 0.247 4.989 4.740 0.003 0.000 0.196 74 N C -0.279 175.231 175.510 -0.001 0.000 1.114 74 N CA 0.301 53.331 53.050 -0.034 0.000 0.859 74 N CB 1.517 39.995 38.487 -0.015 0.000 0.982 74 N HN 0.185 nan 8.380 nan 0.000 0.493 75 V N 0.910 120.834 119.914 0.016 0.000 2.709 75 V HA 0.344 4.466 4.120 0.003 0.000 0.308 75 V C -0.067 176.059 176.094 0.054 0.000 1.062 75 V CA -0.898 61.422 62.300 0.033 0.000 0.901 75 V CB 2.795 34.636 31.823 0.031 0.000 1.003 75 V HN -0.317 nan 8.190 nan 0.000 0.425 76 V N 3.876 123.826 119.914 0.060 0.000 2.408 76 V HA 0.264 4.386 4.120 0.003 0.000 0.267 76 V C 0.814 176.926 176.094 0.029 0.000 1.047 76 V CA 0.212 62.549 62.300 0.062 0.000 0.937 76 V CB 1.003 32.861 31.823 0.058 0.000 0.999 76 V HN 1.043 nan 8.190 nan 0.000 0.472 77 E N 3.351 123.565 120.200 0.023 0.000 2.511 77 E HA 0.305 4.657 4.350 0.003 0.000 0.209 77 E C 1.509 178.107 176.600 -0.003 0.000 0.986 77 E CA 0.625 57.034 56.400 0.015 0.000 0.974 77 E CB 1.018 30.735 29.700 0.028 0.000 1.030 77 E HN 1.026 nan 8.360 nan 0.000 0.490 78 G N 1.515 110.299 108.800 -0.025 0.000 2.253 78 G HA2 -0.199 3.763 3.960 0.003 0.000 0.209 78 G HA3 -0.199 3.763 3.960 0.003 0.000 0.209 78 G C 0.735 175.604 174.900 -0.052 0.000 0.997 78 G CA -0.140 44.935 45.100 -0.042 0.000 0.640 78 G HN 0.145 nan 8.290 nan 0.000 0.496 79 N N 1.123 119.800 118.700 -0.039 0.000 2.230 79 N HA 0.178 4.920 4.740 0.003 0.000 0.202 79 N C 0.015 175.489 175.510 -0.060 0.000 1.119 79 N CA 0.303 53.330 53.050 -0.038 0.000 0.851 79 N CB 0.570 39.052 38.487 -0.008 0.000 0.990 79 N HN 0.572 nan 8.380 nan 0.000 0.497 80 E N 0.861 120.991 120.200 -0.118 0.000 2.349 80 E HA 0.221 4.573 4.350 0.003 0.000 0.265 80 E C -0.216 176.211 176.600 -0.290 0.000 1.064 80 E CA 0.169 56.465 56.400 -0.174 0.000 0.886 80 E CB 0.961 30.495 29.700 -0.277 0.000 1.036 80 E HN 0.044 nan 8.360 nan 0.000 0.413 81 Q N 1.447 121.135 119.800 -0.187 0.000 2.304 81 Q HA 0.411 4.753 4.340 0.003 0.000 0.270 81 Q C -1.327 174.692 176.000 0.032 0.000 1.035 81 Q CA -0.646 55.065 55.803 -0.154 0.000 0.781 81 Q CB 1.363 30.075 28.738 -0.044 0.000 1.261 81 Q HN 0.359 nan 8.270 nan 0.000 0.444 82 F N 3.142 123.075 119.950 -0.028 0.000 2.402 82 F HA 0.565 5.093 4.527 0.003 0.000 0.355 82 F C -0.113 175.665 175.800 -0.037 0.000 1.123 82 F CA -1.149 56.829 58.000 -0.037 0.000 1.021 82 F CB 0.765 39.741 39.000 -0.041 0.000 1.160 82 F HN 0.325 nan 8.300 nan 0.000 0.451 83 I N 2.492 123.143 120.570 0.135 0.000 2.498 83 I HA 0.337 4.509 4.170 0.003 0.000 0.290 83 I C -0.112 176.013 176.117 0.013 0.000 1.032 83 I CA -0.806 60.523 61.300 0.049 0.000 1.073 83 I CB 2.302 40.312 38.000 0.017 0.000 1.251 83 I HN 0.538 nan 8.210 nan 0.000 0.426 84 S N 4.287 119.983 115.700 -0.007 0.000 2.617 84 S HA 0.714 5.186 4.470 0.003 0.000 0.269 84 S C 0.124 174.694 174.600 -0.050 0.000 1.292 84 S CA -0.818 57.364 58.200 -0.029 0.000 1.010 84 S CB 1.647 64.829 63.200 -0.030 0.000 0.944 84 S HN 0.711 nan 8.310 nan 0.000 0.536 85 A N 1.377 124.164 122.820 -0.054 0.000 2.388 85 A HA 0.517 4.839 4.320 0.003 0.000 0.257 85 A C 1.186 178.725 177.584 -0.075 0.000 1.095 85 A CA -0.171 51.823 52.037 -0.073 0.000 0.791 85 A CB 0.083 19.055 19.000 -0.047 0.000 1.029 85 A HN 1.273 nan 8.150 nan 0.000 0.489 86 S N 1.191 116.826 115.700 -0.109 0.000 2.497 86 S HA 0.237 4.709 4.470 0.003 0.000 0.221 86 S C 0.449 175.012 174.600 -0.062 0.000 1.037 86 S CA 0.217 58.365 58.200 -0.086 0.000 0.920 86 S CB 0.005 63.138 63.200 -0.111 0.000 0.800 86 S HN 0.688 nan 8.310 nan 0.000 0.505 87 K N 0.589 120.940 120.400 -0.081 0.000 2.523 87 K HA 0.627 4.949 4.320 0.003 0.000 0.257 87 K C -1.622 174.995 176.600 0.029 0.000 0.932 87 K CA -0.429 55.851 56.287 -0.012 0.000 0.812 87 K CB 2.279 34.779 32.500 0.000 0.000 1.326 87 K HN -0.015 nan 8.250 nan 0.000 0.433 88 S N 1.704 117.474 115.700 0.116 0.000 2.500 88 S HA 0.584 5.056 4.470 0.003 0.000 0.301 88 S C -0.676 174.043 174.600 0.198 0.000 1.092 88 S CA -0.718 57.594 58.200 0.187 0.000 1.030 88 S CB 0.769 64.138 63.200 0.283 0.000 1.031 88 S HN 0.414 nan 8.310 nan 0.000 0.483 89 I N 2.805 123.512 120.570 0.228 0.000 2.476 89 I HA 0.305 4.477 4.170 0.003 0.000 0.281 89 I C -0.619 175.656 176.117 0.264 0.000 1.040 89 I CA -0.620 60.817 61.300 0.228 0.000 1.094 89 I CB 1.585 39.742 38.000 0.261 0.000 1.219 89 I HN 0.273 nan 8.210 nan 0.000 0.450 90 V N 5.247 125.243 119.914 0.136 0.000 2.732 90 V HA 0.098 4.220 4.120 0.003 0.000 0.297 90 V C 0.713 176.875 176.094 0.114 0.000 1.060 90 V CA -0.410 61.940 62.300 0.083 0.000 1.038 90 V CB 1.041 32.821 31.823 -0.072 0.000 1.003 90 V HN 0.608 nan 8.190 nan 0.000 0.481 91 H N 7.351 126.360 119.070 -0.102 0.000 3.064 91 H HA 0.002 4.560 4.556 0.005 0.000 0.329 91 H C -1.452 173.768 175.328 -0.181 0.000 1.020 91 H CA -0.749 55.041 56.048 -0.430 0.000 1.402 91 H CB 1.518 30.918 29.762 -0.604 0.000 1.379 91 H HN 0.414 nan 8.280 nan 0.000 0.594 92 P HA -0.086 nan 4.420 nan 0.000 0.220 92 P C 0.613 177.885 177.300 -0.047 0.000 1.148 92 P CA 0.888 63.856 63.100 -0.221 0.000 0.803 92 P CB 0.366 31.922 31.700 -0.239 0.000 0.782 93 S N -1.494 114.278 115.700 0.120 0.000 2.583 93 S HA 0.076 4.548 4.470 0.003 0.000 0.239 93 S C 0.238 174.949 174.600 0.186 0.000 0.966 93 S CA -0.606 57.698 58.200 0.174 0.000 0.973 93 S CB -0.982 62.329 63.200 0.184 0.000 0.794 93 S HN 0.101 nan 8.310 nan 0.000 0.463 94 Y N 3.944 124.286 120.300 0.070 0.000 2.632 94 Y HA 0.214 4.765 4.550 0.002 0.000 0.329 94 Y C 0.086 175.980 175.900 -0.010 0.000 1.174 94 Y CA -0.602 57.503 58.100 0.009 0.000 1.469 94 Y CB 0.098 38.560 38.460 0.002 0.000 1.242 94 Y HN 0.076 nan 8.280 nan 0.000 0.540 95 N N 3.798 122.174 118.700 -0.541 0.000 2.511 95 N HA 0.068 4.811 4.740 0.003 0.000 0.249 95 N C 0.315 175.298 175.510 -0.878 0.000 0.971 95 N CA 0.271 52.976 53.050 -0.574 0.000 0.938 95 N CB 1.219 39.542 38.487 -0.274 0.000 1.131 95 N HN 0.751 nan 8.380 nan 0.000 0.505 96 S N 2.659 117.808 115.700 -0.919 0.000 2.474 96 S HA -0.052 4.420 4.470 0.003 0.000 0.235 96 S C 1.107 175.518 174.600 -0.315 0.000 0.997 96 S CA 0.700 58.538 58.200 -0.603 0.000 0.949 96 S CB -0.219 62.811 63.200 -0.283 0.000 0.766 96 S HN 0.647 nan 8.310 nan 0.000 0.517 97 N N 1.226 119.752 118.700 -0.289 0.000 2.290 97 N HA -0.029 4.713 4.740 0.003 0.000 0.179 97 N C 1.767 177.123 175.510 -0.256 0.000 1.016 97 N CA 1.481 54.397 53.050 -0.224 0.000 0.871 97 N CB -0.098 38.286 38.487 -0.173 0.000 0.987 97 N HN 0.719 nan 8.380 nan 0.000 0.431 98 T N -1.605 112.793 114.554 -0.260 0.000 3.037 98 T HA 0.233 4.585 4.350 0.003 0.000 0.251 98 T C 0.943 175.456 174.700 -0.313 0.000 1.079 98 T CA -0.098 61.845 62.100 -0.261 0.000 1.067 98 T CB 0.065 68.834 68.868 -0.165 0.000 0.948 98 T HN 0.144 nan 8.240 nan 0.000 0.496 99 L N 0.250 121.315 121.223 -0.262 0.000 4.291 99 L HA -0.160 4.182 4.340 0.003 0.000 0.413 99 L C 0.072 176.971 176.870 0.049 0.000 1.162 99 L CA 0.060 54.842 54.840 -0.096 0.000 0.961 99 L CB -2.279 39.619 42.059 -0.268 0.000 2.095 99 L HN 0.379 nan 8.230 nan 0.000 0.838 100 N N 1.702 120.397 118.700 -0.007 0.000 2.513 100 N HA 0.160 4.902 4.740 0.003 0.000 0.268 100 N C 0.586 176.163 175.510 0.111 0.000 1.180 100 N CA 0.982 54.066 53.050 0.057 0.000 0.948 100 N CB 0.216 38.710 38.487 0.012 0.000 1.083 100 N HN 0.299 nan 8.380 nan 0.000 0.455 101 N N 0.386 119.152 118.700 0.109 0.000 2.756 101 N HA -0.217 4.525 4.740 0.003 0.000 0.248 101 N C -1.555 173.952 175.510 -0.005 0.000 1.062 101 N CA 0.397 53.431 53.050 -0.027 0.000 0.696 101 N CB -0.951 37.449 38.487 -0.145 0.000 0.946 101 N HN 0.578 nan 8.380 nan 0.000 0.548 102 D N 1.342 121.775 120.400 0.055 0.000 2.508 102 D HA 0.406 5.048 4.640 0.003 0.000 0.224 102 D C -0.379 175.813 176.300 -0.179 0.000 1.171 102 D CA 0.213 54.208 54.000 -0.008 0.000 1.006 102 D CB 0.051 40.960 40.800 0.183 0.000 1.073 102 D HN 0.470 nan 8.370 nan 0.000 0.513 103 I N 2.587 122.989 120.570 -0.280 0.000 2.787 103 I HA 0.387 4.559 4.170 0.003 0.000 0.294 103 I C -1.691 174.392 176.117 -0.057 0.000 1.365 103 I CA -0.844 60.333 61.300 -0.206 0.000 1.029 103 I CB 1.476 39.221 38.000 -0.426 0.000 1.313 103 I HN 0.253 nan 8.210 nan 0.000 0.431 104 M N 5.998 125.651 119.600 0.088 0.000 2.520 104 M HA 0.595 5.077 4.480 0.003 0.000 0.283 104 M C -2.404 174.050 176.300 0.257 0.000 1.237 104 M CA -0.830 54.603 55.300 0.221 0.000 0.885 104 M CB 2.187 34.862 32.600 0.124 0.000 1.727 104 M HN 0.356 nan 8.290 nan 0.000 0.468 105 L N 2.813 124.216 121.223 0.300 0.000 2.325 105 L HA 0.695 5.037 4.340 0.003 0.000 0.278 105 L C -0.922 176.140 176.870 0.320 0.000 1.023 105 L CA -0.608 54.401 54.840 0.282 0.000 0.811 105 L CB 1.843 44.002 42.059 0.167 0.000 1.249 105 L HN 0.732 nan 8.230 nan 0.000 0.431 106 I N 2.918 123.661 120.570 0.289 0.000 2.418 106 I HA 0.347 4.519 4.170 0.003 0.000 0.287 106 I C -0.205 175.837 176.117 -0.124 0.000 1.008 106 I CA -0.699 60.663 61.300 0.103 0.000 1.104 106 I CB 1.790 39.826 38.000 0.061 0.000 1.264 106 I HN 0.482 nan 8.210 nan 0.000 0.438 107 K N 7.033 127.140 120.400 -0.490 0.000 2.172 107 K HA 0.568 4.890 4.320 0.003 0.000 0.276 107 K C -0.911 175.387 176.600 -0.503 0.000 1.013 107 K CA -0.545 55.120 56.287 -1.037 0.000 0.913 107 K CB 0.992 32.659 32.500 -1.388 0.000 1.055 107 K HN 0.544 nan 8.250 nan 0.000 0.461 108 L N 4.760 125.723 121.223 -0.433 0.000 2.395 108 L HA 0.173 4.515 4.340 0.003 0.000 0.269 108 L C 1.428 178.176 176.870 -0.203 0.000 1.133 108 L CA -0.327 54.374 54.840 -0.231 0.000 0.812 108 L CB 0.906 42.872 42.059 -0.156 0.000 1.125 108 L HN 0.744 nan 8.230 nan 0.000 0.452 109 K N 0.732 121.056 120.400 -0.127 0.000 2.147 109 K HA -0.072 4.250 4.320 0.003 0.000 0.205 109 K C 0.304 176.856 176.600 -0.079 0.000 1.049 109 K CA 1.056 57.286 56.287 -0.095 0.000 0.936 109 K CB 0.059 32.523 32.500 -0.061 0.000 0.722 109 K HN 0.776 nan 8.250 nan 0.000 0.446 110 S N -0.917 114.740 115.700 -0.071 0.000 2.588 110 S HA 0.617 5.089 4.470 0.003 0.000 0.275 110 S C -0.816 173.754 174.600 -0.050 0.000 1.130 110 S CA -1.256 56.913 58.200 -0.051 0.000 0.855 110 S CB 2.009 65.190 63.200 -0.032 0.000 1.116 110 S HN 0.151 nan 8.310 nan 0.000 0.472 111 A N 1.091 123.891 122.820 -0.034 0.000 2.462 111 A HA 0.682 5.004 4.320 0.003 0.000 0.243 111 A C 0.740 178.318 177.584 -0.010 0.000 1.076 111 A CA -0.028 51.997 52.037 -0.019 0.000 0.773 111 A CB -0.518 18.481 19.000 -0.001 0.000 1.010 111 A HN 1.593 nan 8.150 nan 0.000 0.493 112 A N 2.031 124.852 122.820 0.001 0.000 2.386 112 A HA 0.513 4.835 4.320 0.003 0.000 0.248 112 A C 0.642 178.231 177.584 0.010 0.000 1.082 112 A CA -0.080 51.962 52.037 0.008 0.000 0.789 112 A CB -0.025 18.989 19.000 0.023 0.000 1.025 112 A HN 0.964 nan 8.150 nan 0.000 0.490 113 S N 1.031 116.733 115.700 0.004 0.000 2.411 113 S HA 0.414 4.886 4.470 0.003 0.000 0.294 113 S C -0.399 174.209 174.600 0.013 0.000 1.115 113 S CA -0.356 57.846 58.200 0.005 0.000 1.071 113 S CB 0.076 63.273 63.200 -0.005 0.000 0.967 113 S HN 0.459 nan 8.310 nan 0.000 0.488 114 L N 4.552 125.787 121.223 0.020 0.000 2.334 114 L HA 0.553 4.895 4.340 0.003 0.000 0.277 114 L C 0.406 177.290 176.870 0.023 0.000 1.075 114 L CA 0.334 55.191 54.840 0.028 0.000 0.804 114 L CB 0.655 42.736 42.059 0.037 0.000 1.174 114 L HN 0.894 nan 8.230 nan 0.000 0.438 115 N N -1.541 117.174 118.700 0.024 0.000 3.517 115 N HA 0.240 4.982 4.740 0.003 0.000 0.329 115 N C 0.176 175.700 175.510 0.023 0.000 1.569 115 N CA -0.120 52.942 53.050 0.019 0.000 0.852 115 N CB 0.250 38.744 38.487 0.011 0.000 1.955 115 N HN 0.201 nan 8.380 nan 0.000 0.555 116 S N -0.992 114.720 115.700 0.019 0.000 2.428 116 S HA 0.040 4.512 4.470 0.003 0.000 0.230 116 S C 1.342 175.954 174.600 0.020 0.000 1.014 116 S CA 0.445 58.658 58.200 0.022 0.000 0.957 116 S CB -0.381 62.829 63.200 0.017 0.000 0.784 116 S HN 0.514 nan 8.310 nan 0.000 0.499 117 R N 0.257 120.765 120.500 0.014 0.000 2.254 117 R HA 0.311 4.653 4.340 0.003 0.000 0.195 117 R C -0.563 175.745 176.300 0.012 0.000 0.957 117 R CA 0.256 56.361 56.100 0.008 0.000 1.024 117 R CB 0.388 30.692 30.300 0.005 0.000 0.952 117 R HN 0.241 nan 8.270 nan 0.000 0.484 118 V N 1.163 121.091 119.914 0.023 0.000 2.409 118 V HA 0.628 4.750 4.120 0.003 0.000 0.290 118 V C -0.671 175.454 176.094 0.052 0.000 1.017 118 V CA -0.697 61.625 62.300 0.036 0.000 0.841 118 V CB 1.382 33.224 31.823 0.032 0.000 1.003 118 V HN 0.200 nan 8.190 nan 0.000 0.426 119 A N 3.675 126.543 122.820 0.079 0.000 2.556 119 A HA 0.945 5.267 4.320 0.003 0.000 0.294 119 A C -0.166 177.506 177.584 0.147 0.000 1.091 119 A CA -0.411 51.686 52.037 0.100 0.000 0.704 119 A CB 2.055 21.117 19.000 0.103 0.000 1.300 119 A HN 0.895 nan 8.150 nan 0.000 0.406 120 S N -0.026 115.748 115.700 0.124 0.000 2.672 120 S HA 0.737 5.209 4.470 0.003 0.000 0.276 120 S C -0.275 174.384 174.600 0.099 0.000 1.207 120 S CA -0.396 57.879 58.200 0.125 0.000 1.002 120 S CB 1.128 64.380 63.200 0.086 0.000 0.998 120 S HN 1.296 nan 8.310 nan 0.000 0.542 121 I N 0.926 121.508 120.570 0.021 0.000 2.493 121 I HA 0.477 4.649 4.170 0.003 0.000 0.298 121 I C -0.205 175.861 176.117 -0.086 0.000 0.998 121 I CA -0.235 60.983 61.300 -0.138 0.000 1.137 121 I CB 1.884 39.584 38.000 -0.500 0.000 1.310 121 I HN 0.768 nan 8.210 nan 0.000 0.445 122 S N 6.574 122.226 115.700 -0.081 0.000 2.576 122 S HA 0.470 4.942 4.470 0.003 0.000 0.276 122 S C -0.083 174.486 174.600 -0.053 0.000 1.339 122 S CA -0.557 57.614 58.200 -0.049 0.000 1.039 122 S CB 0.428 63.606 63.200 -0.038 0.000 0.902 122 S HN 0.488 nan 8.310 nan 0.000 0.516 123 L N 3.989 125.195 121.223 -0.028 0.000 2.436 123 L HA 0.357 4.699 4.340 0.003 0.000 0.265 123 L C -1.786 175.077 176.870 -0.012 0.000 1.168 123 L CA -1.851 52.981 54.840 -0.012 0.000 0.815 123 L CB 0.238 42.296 42.059 -0.000 0.000 1.109 123 L HN 0.399 nan 8.230 nan 0.000 0.462 124 P HA 0.166 nan 4.420 nan 0.000 0.278 124 P C -0.702 176.594 177.300 -0.006 0.000 1.238 124 P CA -0.368 62.726 63.100 -0.010 0.000 0.794 124 P CB 1.116 32.810 31.700 -0.009 0.000 0.955 128 c N 2.407 120.979 118.600 -0.048 0.000 2.463 128 c HA 0.822 5.394 4.570 0.003 0.000 0.380 128 c C 1.443 175.469 174.090 -0.107 0.000 1.264 128 c CA -0.221 56.066 56.329 -0.071 0.000 2.161 128 c CB -0.099 42.373 42.510 -0.063 0.000 2.515 128 c HN 1.000 nan 8.230 nan 0.000 0.565 132 A N 0.430 123.190 122.820 -0.099 0.000 2.565 132 A HA 0.497 4.819 4.320 0.003 0.000 0.237 132 A C 1.571 179.114 177.584 -0.068 0.000 1.053 132 A CA 1.163 53.154 52.037 -0.077 0.000 0.755 132 A CB -1.120 17.854 19.000 -0.043 0.000 0.980 132 A HN 2.374 nan 8.150 nan 0.000 0.506 133 G N 1.705 110.463 108.800 -0.069 0.000 2.232 133 G HA2 -0.199 3.763 3.960 0.003 0.000 0.226 133 G HA3 -0.199 3.763 3.960 0.003 0.000 0.226 133 G C 0.479 175.341 174.900 -0.063 0.000 0.996 133 G CA 0.321 45.387 45.100 -0.058 0.000 0.626 133 G HN 1.281 nan 8.290 nan 0.000 0.509 134 T N 1.567 116.072 114.554 -0.082 0.000 2.901 134 T HA 0.460 4.812 4.350 0.003 0.000 0.301 134 T C 0.275 174.930 174.700 -0.075 0.000 1.012 134 T CA 0.488 62.542 62.100 -0.078 0.000 1.135 134 T CB 1.677 70.484 68.868 -0.101 0.000 0.936 134 T HN 0.504 nan 8.240 nan 0.000 0.539 135 Q N 1.688 121.459 119.800 -0.049 0.000 2.267 135 Q HA 0.421 4.763 4.340 0.003 0.000 0.255 135 Q C -1.095 174.887 176.000 -0.030 0.000 0.923 135 Q CA -0.225 55.559 55.803 -0.032 0.000 0.925 135 Q CB 0.350 29.085 28.738 -0.004 0.000 1.195 135 Q HN 0.812 nan 8.270 nan 0.000 0.417 136 c N 2.844 121.427 118.600 -0.028 0.000 2.913 136 c HA 0.697 5.269 4.570 0.003 0.000 0.322 136 c C -1.124 172.972 174.090 0.011 0.000 1.292 136 c CA -1.005 55.310 56.329 -0.023 0.000 1.649 136 c CB 1.259 43.735 42.510 -0.056 0.000 2.139 136 c HN 0.871 nan 8.230 nan 0.000 0.475 137 L N 2.091 123.330 121.223 0.026 0.000 2.305 137 L HA 0.720 5.062 4.340 0.003 0.000 0.284 137 L C -0.865 176.024 176.870 0.031 0.000 1.013 137 L CA 0.018 54.890 54.840 0.052 0.000 0.819 137 L CB 0.418 42.529 42.059 0.087 0.000 1.227 137 L HN 0.578 nan 8.230 nan 0.000 0.417 138 I N 4.141 124.716 120.570 0.009 0.000 2.441 138 I HA 0.644 4.816 4.170 0.003 0.000 0.295 138 I C -0.237 175.859 176.117 -0.035 0.000 0.994 138 I CA -0.239 61.062 61.300 0.002 0.000 1.144 138 I CB 1.989 39.992 38.000 0.006 0.000 1.314 138 I HN 0.754 nan 8.210 nan 0.000 0.445 139 S N 3.162 118.834 115.700 -0.047 0.000 2.588 139 S HA 1.004 5.476 4.470 0.003 0.000 0.275 139 S C -0.553 173.939 174.600 -0.180 0.000 1.130 139 S CA -0.751 57.349 58.200 -0.167 0.000 0.855 139 S CB 2.368 65.431 63.200 -0.228 0.000 1.116 139 S HN 1.110 nan 8.310 nan 0.000 0.472 140 G N -0.245 108.364 108.800 -0.319 0.000 2.328 140 G HA2 0.402 4.364 3.960 0.003 0.000 0.295 140 G HA3 0.402 4.364 3.960 0.003 0.000 0.295 140 G C -1.373 173.322 174.900 -0.342 0.000 1.413 140 G CA -0.822 44.119 45.100 -0.266 0.000 0.817 140 G HN 0.647 nan 8.290 nan 0.000 0.546 141 W N 1.255 122.512 121.300 -0.072 0.000 3.194 141 W HA 0.390 5.053 4.660 0.006 0.000 0.408 141 W C 1.043 177.565 176.519 0.005 0.000 1.072 141 W CA -0.115 57.153 57.345 -0.129 0.000 1.953 141 W CB 0.792 30.008 29.460 -0.407 0.000 1.091 141 W HN 0.791 nan 8.180 nan 0.000 0.699 142 G N 0.759 109.668 108.800 0.181 0.000 2.588 142 G HA2 -0.029 3.933 3.960 0.003 0.000 0.278 142 G HA3 -0.029 3.933 3.960 0.003 0.000 0.278 142 G C -0.040 174.684 174.900 -0.293 0.000 1.307 142 G CA -0.632 44.521 45.100 0.089 0.000 1.016 142 G HN 0.125 nan 8.290 nan 0.000 0.503 143 N N -1.172 117.119 118.700 -0.682 0.000 2.356 143 N HA -0.009 4.733 4.740 0.003 0.000 0.252 143 N C 1.370 176.707 175.510 -0.289 0.000 1.241 143 N CA 0.672 53.282 53.050 -0.733 0.000 0.861 143 N CB 0.438 38.600 38.487 -0.542 0.000 1.075 143 N HN 0.481 nan 8.380 nan 0.000 0.461 144 T N -0.472 113.954 114.554 -0.213 0.000 3.105 144 T HA 0.212 4.564 4.350 0.003 0.000 0.253 144 T C -0.120 174.542 174.700 -0.063 0.000 1.047 144 T CA -0.072 61.967 62.100 -0.101 0.000 0.944 144 T CB 0.243 69.072 68.868 -0.066 0.000 1.016 144 T HN 0.261 nan 8.240 nan 0.000 0.544 145 K N 1.436 121.797 120.400 -0.065 0.000 2.371 145 K HA 0.479 4.801 4.320 0.003 0.000 0.251 145 K C 0.542 177.134 176.600 -0.015 0.000 0.934 145 K CA -0.442 55.829 56.287 -0.027 0.000 0.798 145 K CB 2.062 34.553 32.500 -0.014 0.000 1.204 145 K HN 0.158 nan 8.250 nan 0.000 0.427 146 S N -0.641 115.060 115.700 0.001 0.000 2.528 146 S HA 0.089 4.561 4.470 0.003 0.000 0.219 146 S C 0.427 175.039 174.600 0.019 0.000 0.985 146 S CA -0.142 58.066 58.200 0.013 0.000 0.914 146 S CB 0.192 63.403 63.200 0.018 0.000 0.776 146 S HN 0.371 nan 8.310 nan 0.000 0.526 147 S N 0.806 116.516 115.700 0.016 0.000 2.672 147 S HA 0.728 5.200 4.470 0.003 0.000 0.291 147 S C 0.178 174.792 174.600 0.023 0.000 1.145 147 S CA -0.215 57.997 58.200 0.021 0.000 1.013 147 S CB 1.296 64.507 63.200 0.019 0.000 1.017 147 S HN 0.986 nan 8.310 nan 0.000 0.487 148 G N 2.283 111.102 108.800 0.031 0.000 2.698 148 G HA2 -0.033 3.929 3.960 0.003 0.000 0.225 148 G HA3 -0.033 3.929 3.960 0.003 0.000 0.225 148 G C -0.775 174.153 174.900 0.047 0.000 1.345 148 G CA -0.590 44.533 45.100 0.038 0.000 0.871 148 G HN 0.836 nan 8.290 nan 0.000 0.540 149 T N -0.063 114.532 114.554 0.067 0.000 2.971 149 T HA 0.705 5.057 4.350 0.003 0.000 0.304 149 T C -0.646 174.123 174.700 0.116 0.000 1.038 149 T CA 0.338 62.501 62.100 0.105 0.000 1.007 149 T CB 1.758 70.739 68.868 0.188 0.000 1.055 149 T HN 1.499 nan 8.240 nan 0.000 0.451 150 S N 2.280 118.030 115.700 0.083 0.000 2.653 150 S HA 0.514 4.986 4.470 0.003 0.000 0.268 150 S C -1.855 172.780 174.600 0.058 0.000 1.153 150 S CA -0.564 57.701 58.200 0.109 0.000 1.036 150 S CB 0.361 63.591 63.200 0.050 0.000 1.103 150 S HN 0.557 nan 8.310 nan 0.000 0.466 151 Y N 5.075 125.408 120.300 0.055 0.000 2.326 151 Y HA 0.487 5.040 4.550 0.005 0.000 0.337 151 Y C -1.569 174.373 175.900 0.070 0.000 1.023 151 Y CA -1.463 56.681 58.100 0.073 0.000 1.143 151 Y CB 1.105 39.615 38.460 0.083 0.000 1.183 151 Y HN 0.483 nan 8.280 nan 0.000 0.485 152 P HA 0.159 nan 4.420 nan 0.000 0.279 152 P C -0.517 176.905 177.300 0.203 0.000 1.252 152 P CA -0.290 62.900 63.100 0.149 0.000 0.811 152 P CB 1.754 33.507 31.700 0.088 0.000 1.035 153 D N -0.530 119.967 120.400 0.162 0.000 2.327 153 D HA 0.036 4.678 4.640 0.003 0.000 0.205 153 D C 0.803 177.264 176.300 0.268 0.000 0.989 153 D CA 0.731 54.823 54.000 0.154 0.000 0.873 153 D CB 0.361 41.212 40.800 0.085 0.000 0.955 153 D HN 0.257 nan 8.370 nan 0.000 0.515 154 V N -0.497 119.568 119.914 0.252 0.000 2.850 154 V HA 0.441 4.563 4.120 0.003 0.000 0.315 154 V C -0.015 176.119 176.094 0.066 0.000 1.064 154 V CA -1.296 61.150 62.300 0.243 0.000 0.979 154 V CB 1.985 33.868 31.823 0.101 0.000 1.039 154 V HN -0.155 nan 8.190 nan 0.000 0.452 155 L N 3.462 124.584 121.223 -0.168 0.000 2.455 155 L HA 0.390 4.732 4.340 0.003 0.000 0.272 155 L C 0.248 176.851 176.870 -0.445 0.000 1.174 155 L CA 0.681 55.086 54.840 -0.725 0.000 0.869 155 L CB -0.094 41.499 42.059 -0.776 0.000 1.130 155 L HN 0.744 nan 8.230 nan 0.000 0.474 156 K N 4.021 124.148 120.400 -0.456 0.000 2.156 156 K HA 0.537 4.859 4.320 0.003 0.000 0.250 156 K C -1.018 175.326 176.600 -0.426 0.000 0.955 156 K CA -0.452 55.619 56.287 -0.361 0.000 0.855 156 K CB 1.683 34.040 32.500 -0.238 0.000 1.101 156 K HN 0.607 nan 8.250 nan 0.000 0.434 157 c N 1.474 119.730 118.600 -0.573 0.000 2.802 157 c HA 0.692 5.264 4.570 0.003 0.000 0.307 157 c C -1.052 172.753 174.090 -0.475 0.000 1.222 157 c CA -0.807 55.160 56.329 -0.603 0.000 1.580 157 c CB 1.492 43.455 42.510 -0.911 0.000 2.119 157 c HN 0.763 nan 8.230 nan 0.000 0.479 158 L N 2.347 123.484 121.223 -0.142 0.000 2.493 158 L HA 0.545 4.887 4.340 0.003 0.000 0.265 158 L C -1.098 175.867 176.870 0.159 0.000 0.954 158 L CA -0.191 54.699 54.840 0.082 0.000 0.844 158 L CB 1.312 43.420 42.059 0.083 0.000 1.302 158 L HN 0.637 nan 8.230 nan 0.000 0.405 159 K N 3.881 124.428 120.400 0.246 0.000 2.183 159 K HA 0.896 5.218 4.320 0.003 0.000 0.274 159 K C -1.015 175.707 176.600 0.203 0.000 1.009 159 K CA -0.467 55.932 56.287 0.186 0.000 0.888 159 K CB 1.763 34.367 32.500 0.174 0.000 1.078 159 K HN 0.736 nan 8.250 nan 0.000 0.459 160 A N 4.005 126.883 122.820 0.096 0.000 2.547 160 A HA 0.549 4.871 4.320 0.003 0.000 0.297 160 A C -2.824 174.690 177.584 -0.117 0.000 1.056 160 A CA -1.513 50.515 52.037 -0.015 0.000 0.688 160 A CB 1.454 20.439 19.000 -0.024 0.000 1.282 160 A HN 0.438 nan 8.150 nan 0.000 0.400 161 P HA 0.415 nan 4.420 nan 0.000 0.278 161 P C -0.481 176.743 177.300 -0.127 0.000 1.238 161 P CA -0.130 62.877 63.100 -0.156 0.000 0.794 161 P CB 0.779 32.381 31.700 -0.163 0.000 0.955 162 I N 2.180 122.694 120.570 -0.093 0.000 2.556 162 I HA 0.036 4.208 4.170 0.003 0.000 0.284 162 I C 0.808 176.905 176.117 -0.032 0.000 1.114 162 I CA -0.313 60.959 61.300 -0.047 0.000 1.418 162 I CB 0.176 38.063 38.000 -0.188 0.000 1.394 162 I HN 0.165 nan 8.210 nan 0.000 0.552 163 L N 5.350 126.592 121.223 0.031 0.000 2.416 163 L HA 0.281 4.623 4.340 0.003 0.000 0.262 163 L C 0.530 177.418 176.870 0.031 0.000 1.093 163 L CA -0.028 54.822 54.840 0.017 0.000 0.801 163 L CB 1.374 43.452 42.059 0.031 0.000 1.191 163 L HN 0.689 nan 8.230 nan 0.000 0.459 164 S N -0.464 115.246 115.700 0.016 0.000 2.572 164 S HA 0.065 4.537 4.470 0.003 0.000 0.279 164 S C 0.586 175.212 174.600 0.043 0.000 1.341 164 S CA -0.538 57.673 58.200 0.019 0.000 1.043 164 S CB 0.420 63.626 63.200 0.010 0.000 0.887 164 S HN 0.580 nan 8.310 nan 0.000 0.516 165 D N 1.375 121.803 120.400 0.046 0.000 2.310 165 D HA -0.074 4.568 4.640 0.003 0.000 0.212 165 D C 2.034 178.368 176.300 0.056 0.000 0.965 165 D CA 1.435 55.474 54.000 0.065 0.000 0.879 165 D CB -0.173 40.664 40.800 0.063 0.000 0.921 165 D HN 0.754 nan 8.370 nan 0.000 0.510 166 S N 0.393 116.117 115.700 0.039 0.000 2.395 166 S HA -0.110 4.362 4.470 0.003 0.000 0.225 166 S C 2.147 176.766 174.600 0.033 0.000 1.027 166 S CA 1.055 59.276 58.200 0.034 0.000 0.965 166 S CB -0.187 63.026 63.200 0.023 0.000 0.812 166 S HN 0.208 nan 8.310 nan 0.000 0.482 167 S N 0.772 116.489 115.700 0.029 0.000 2.406 167 S HA -0.083 4.389 4.470 0.003 0.000 0.228 167 S C 2.076 176.696 174.600 0.032 0.000 1.020 167 S CA 0.659 58.871 58.200 0.020 0.000 0.965 167 S CB -1.279 61.928 63.200 0.012 0.000 0.798 167 S HN 0.659 nan 8.310 nan 0.000 0.488 168 c N 2.165 120.803 118.600 0.063 0.000 2.432 168 c HA 0.040 4.612 4.570 0.003 0.000 0.277 168 c C 2.718 176.889 174.090 0.136 0.000 1.249 168 c CA 1.171 57.565 56.329 0.108 0.000 1.725 168 c CB -1.186 41.396 42.510 0.119 0.000 2.028 168 c HN 0.632 nan 8.230 nan 0.000 0.477 169 K N 0.368 120.831 120.400 0.106 0.000 2.148 169 K HA -0.070 4.252 4.320 0.003 0.000 0.204 169 K C 2.200 178.847 176.600 0.078 0.000 1.050 169 K CA 1.609 57.962 56.287 0.109 0.000 0.942 169 K CB -0.143 32.407 32.500 0.083 0.000 0.724 169 K HN 0.473 nan 8.250 nan 0.000 0.446 170 S N 0.889 116.613 115.700 0.038 0.000 2.402 170 S HA -0.098 4.374 4.470 0.003 0.000 0.229 170 S C 2.061 176.638 174.600 -0.038 0.000 1.021 170 S CA 1.078 59.282 58.200 0.007 0.000 0.974 170 S CB -0.054 63.144 63.200 -0.003 0.000 0.800 170 S HN 0.400 nan 8.310 nan 0.000 0.484 171 A N 0.173 122.941 122.820 -0.087 0.000 1.930 171 A HA 0.047 4.369 4.320 0.003 0.000 0.217 171 A C 0.443 177.766 177.584 -0.435 0.000 1.175 171 A CA 0.960 52.818 52.037 -0.299 0.000 0.627 171 A CB -0.296 18.459 19.000 -0.409 0.000 0.815 171 A HN 0.531 nan 8.150 nan 0.000 0.443 172 Y N -0.638 119.689 120.300 0.045 0.000 2.511 172 Y HA 0.334 4.886 4.550 0.002 0.000 0.356 172 Y C -2.725 173.233 175.900 0.098 0.000 1.002 172 Y CA -3.351 54.807 58.100 0.097 0.000 1.127 172 Y CB 0.189 38.733 38.460 0.139 0.000 1.137 172 Y HN 0.096 nan 8.280 nan 0.000 0.652 173 P HA 0.046 nan 4.420 nan 0.000 0.260 173 P C 1.057 178.434 177.300 0.128 0.000 1.172 173 P CA 1.700 64.871 63.100 0.117 0.000 0.760 173 P CB 0.631 32.375 31.700 0.072 0.000 0.773 174 G N 2.983 111.848 108.800 0.107 0.000 2.162 174 G HA2 -0.322 3.640 3.960 0.003 0.000 0.260 174 G HA3 -0.322 3.640 3.960 0.003 0.000 0.260 174 G C 0.708 175.665 174.900 0.095 0.000 0.976 174 G CA 0.348 45.498 45.100 0.083 0.000 0.655 174 G HN 0.577 nan 8.290 nan 0.000 0.533 175 Q N -0.987 118.907 119.800 0.157 0.000 2.280 175 Q HA 0.359 4.701 4.340 0.003 0.000 0.244 175 Q C 0.656 176.792 176.000 0.227 0.000 0.847 175 Q CA -0.155 55.754 55.803 0.176 0.000 0.945 175 Q CB 1.035 29.942 28.738 0.280 0.000 1.115 175 Q HN 0.491 nan 8.270 nan 0.000 0.513 176 I N 2.702 123.395 120.570 0.205 0.000 2.312 176 I HA 0.141 4.313 4.170 0.003 0.000 0.291 176 I C 0.864 177.057 176.117 0.128 0.000 1.031 176 I CA 0.121 61.529 61.300 0.180 0.000 1.293 176 I CB 0.586 38.678 38.000 0.153 0.000 1.403 176 I HN 0.090 nan 8.210 nan 0.000 0.484 177 T N 1.677 116.305 114.554 0.123 0.000 2.884 177 T HA 0.236 4.588 4.350 0.003 0.000 0.277 177 T C 1.242 175.993 174.700 0.086 0.000 0.976 177 T CA -0.221 61.931 62.100 0.088 0.000 0.956 177 T CB 1.093 70.006 68.868 0.075 0.000 1.113 177 T HN 0.567 nan 8.240 nan 0.000 0.554 178 S N -0.000 115.736 115.700 0.061 0.000 2.555 178 S HA -0.028 4.444 4.470 0.003 0.000 0.230 178 S C 0.986 175.625 174.600 0.066 0.000 0.978 178 S CA 0.020 58.252 58.200 0.054 0.000 0.934 178 S CB -0.599 62.614 63.200 0.021 0.000 0.766 178 S HN 0.699 nan 8.310 nan 0.000 0.533 179 N N 0.899 119.651 118.700 0.087 0.000 2.251 179 N HA 0.370 5.112 4.740 0.003 0.000 0.217 179 N C -0.461 175.167 175.510 0.196 0.000 1.124 179 N CA 0.238 53.369 53.050 0.134 0.000 0.843 179 N CB 0.257 38.839 38.487 0.159 0.000 1.024 179 N HN 0.516 nan 8.380 nan 0.000 0.501 180 M N 0.254 119.956 119.600 0.169 0.000 2.572 180 M HA 0.479 4.961 4.480 0.003 0.000 0.299 180 M C -1.189 175.221 176.300 0.184 0.000 1.205 180 M CA -1.016 54.358 55.300 0.125 0.000 0.876 180 M CB 2.481 35.135 32.600 0.091 0.000 1.728 180 M HN -0.046 nan 8.290 nan 0.000 0.458 181 F N -1.114 118.883 119.950 0.078 0.000 2.643 181 F HA 0.859 5.386 4.527 -0.001 0.000 0.314 181 F C -1.445 174.407 175.800 0.086 0.000 1.096 181 F CA -1.252 56.787 58.000 0.066 0.000 0.953 181 F CB 0.866 39.901 39.000 0.058 0.000 1.345 181 F HN 0.471 nan 8.300 nan 0.000 0.468 182 c N 1.972 120.731 118.600 0.265 0.000 2.391 182 c HA 0.928 5.500 4.570 0.003 0.000 0.339 182 c C -0.025 174.260 174.090 0.326 0.000 1.205 182 c CA -0.186 56.253 56.329 0.184 0.000 1.937 182 c CB 0.584 43.169 42.510 0.125 0.000 2.341 182 c HN 1.034 nan 8.230 nan 0.000 0.516 183 A N 2.472 125.470 122.820 0.297 0.000 2.446 183 A HA 0.664 4.986 4.320 0.003 0.000 0.282 183 A C -1.518 176.125 177.584 0.097 0.000 1.102 183 A CA -0.340 51.786 52.037 0.149 0.000 0.737 183 A CB 0.348 19.355 19.000 0.012 0.000 1.212 183 A HN 0.795 nan 8.150 nan 0.000 0.434 184 Y N 2.877 123.209 120.300 0.055 0.000 2.341 184 Y HA 0.315 4.867 4.550 0.002 0.000 0.340 184 Y C 1.264 177.180 175.900 0.026 0.000 0.997 184 Y CA -0.494 57.627 58.100 0.036 0.000 1.149 184 Y CB 1.322 39.801 38.460 0.031 0.000 1.171 184 Y HN 0.647 nan 8.280 nan 0.000 0.494 185 L N 1.680 122.970 121.223 0.112 0.000 2.362 185 L HA -0.104 4.238 4.340 0.003 0.000 0.219 185 L C 1.348 178.260 176.870 0.069 0.000 1.134 185 L CA 0.879 55.757 54.840 0.063 0.000 0.807 185 L CB -0.039 42.036 42.059 0.028 0.000 0.927 185 L HN 0.664 nan 8.230 nan 0.000 0.447 186 E N 0.690 120.951 120.200 0.102 0.000 2.502 186 E HA 0.119 4.471 4.350 0.003 0.000 0.194 186 E C 0.898 177.534 176.600 0.061 0.000 1.062 186 E CA 0.488 56.927 56.400 0.066 0.000 0.867 186 E CB -0.001 29.733 29.700 0.057 0.000 0.888 186 E HN 0.383 nan 8.360 nan 0.000 0.510 187 G N 2.301 111.158 108.800 0.094 0.000 3.399 187 G HA2 -0.256 3.706 3.960 0.003 0.000 0.685 187 G HA3 -0.256 3.706 3.960 0.003 0.000 0.685 187 G C -0.682 174.246 174.900 0.046 0.000 0.952 187 G CA -0.112 45.033 45.100 0.074 0.000 0.793 187 G HN 0.133 nan 8.290 nan 0.000 0.492 188 K N 0.536 120.947 120.400 0.020 0.000 7.219 188 K HA -0.046 4.276 4.320 0.003 0.000 0.683 188 K C -0.327 176.379 176.600 0.176 0.000 2.548 188 K CA 1.627 57.946 56.287 0.053 0.000 1.868 188 K CB -0.066 32.391 32.500 -0.071 0.000 1.932 188 K HN 1.126 nan 8.250 nan 0.000 0.297 189 D N -0.217 120.266 120.400 0.139 0.000 2.755 189 D HA 0.230 4.872 4.640 0.003 0.000 0.277 189 D C -0.859 175.510 176.300 0.116 0.000 1.261 189 D CA 0.205 54.295 54.000 0.151 0.000 0.759 189 D CB 1.179 42.049 40.800 0.117 0.000 1.279 189 D HN 0.358 nan 8.370 nan 0.000 0.420 190 S N -0.317 115.467 115.700 0.139 0.000 2.652 190 S HA 0.778 5.250 4.470 0.003 0.000 0.267 190 S C 0.205 174.841 174.600 0.060 0.000 1.201 190 S CA -0.393 57.870 58.200 0.105 0.000 0.996 190 S CB 1.433 64.733 63.200 0.168 0.000 1.054 190 S HN 0.765 nan 8.310 nan 0.000 0.561 191 c N -0.994 117.636 118.600 0.050 0.000 3.293 191 c HA 0.504 5.076 4.570 0.003 0.000 0.362 191 c C -1.433 172.702 174.090 0.076 0.000 1.539 191 c CA -0.516 55.837 56.329 0.040 0.000 1.201 191 c CB 0.599 43.106 42.510 -0.005 0.000 1.770 191 c HN 1.011 nan 8.230 nan 0.000 0.440 192 Q N 0.660 120.516 119.800 0.092 0.000 2.315 192 Q HA 0.413 4.755 4.340 0.003 0.000 0.289 192 Q C 1.056 177.203 176.000 0.246 0.000 1.044 192 Q CA 2.173 58.081 55.803 0.175 0.000 0.920 192 Q CB 0.215 29.070 28.738 0.196 0.000 1.214 192 Q HN 1.584 nan 8.270 nan 0.000 0.392 193 G N 2.306 111.299 108.800 0.322 0.000 2.217 193 G HA2 -0.261 3.701 3.960 0.003 0.000 0.246 193 G HA3 -0.261 3.701 3.960 0.003 0.000 0.246 193 G C 0.514 175.647 174.900 0.388 0.000 0.990 193 G CA 0.226 45.589 45.100 0.437 0.000 0.627 193 G HN 0.653 nan 8.290 nan 0.000 0.522 194 D N 0.881 121.430 120.400 0.249 0.000 2.333 194 D HA 0.190 4.832 4.640 0.003 0.000 0.208 194 D C 1.378 177.781 176.300 0.171 0.000 0.984 194 D CA 0.677 54.796 54.000 0.199 0.000 0.873 194 D CB 0.074 40.952 40.800 0.129 0.000 0.935 194 D HN 0.344 nan 8.370 nan 0.000 0.521 195 S N -0.386 115.413 115.700 0.166 0.000 2.599 195 S HA 0.217 4.689 4.470 0.003 0.000 0.303 195 S C 1.549 176.155 174.600 0.009 0.000 1.267 195 S CA 1.002 59.267 58.200 0.108 0.000 1.055 195 S CB 0.623 63.918 63.200 0.158 0.000 0.790 195 S HN 0.503 nan 8.310 nan 0.000 0.500 196 G N 2.356 111.142 108.800 -0.023 0.000 2.225 196 G HA2 -0.198 3.764 3.960 0.003 0.000 0.254 196 G HA3 -0.198 3.764 3.960 0.003 0.000 0.254 196 G C 0.430 175.360 174.900 0.050 0.000 0.988 196 G CA 0.049 45.131 45.100 -0.031 0.000 0.625 196 G HN 1.133 nan 8.290 nan 0.000 0.527 197 G N 0.654 109.512 108.800 0.095 0.000 2.616 197 G HA2 0.629 4.591 3.960 0.003 0.000 0.268 197 G HA3 0.629 4.591 3.960 0.003 0.000 0.268 197 G C -1.896 173.086 174.900 0.136 0.000 1.213 197 G CA -0.340 44.833 45.100 0.123 0.000 0.926 197 G HN 0.330 nan 8.290 nan 0.000 0.523 198 P HA 0.305 nan 4.420 nan 0.000 0.278 198 P C -0.793 176.571 177.300 0.107 0.000 1.238 198 P CA -0.326 62.862 63.100 0.147 0.000 0.794 198 P CB 1.724 33.570 31.700 0.244 0.000 0.955 199 V N 3.639 123.593 119.914 0.067 0.000 2.409 199 V HA 0.238 4.360 4.120 0.003 0.000 0.290 199 V C 0.153 176.254 176.094 0.012 0.000 1.017 199 V CA -0.657 61.645 62.300 0.004 0.000 0.841 199 V CB 1.912 33.699 31.823 -0.060 0.000 1.003 199 V HN 0.277 nan 8.190 nan 0.000 0.426 200 V N 4.170 124.083 119.914 -0.001 0.000 2.459 200 V HA 0.537 4.659 4.120 0.003 0.000 0.295 200 V C -0.354 175.721 176.094 -0.032 0.000 1.029 200 V CA -0.295 61.978 62.300 -0.044 0.000 0.874 200 V CB 1.824 33.608 31.823 -0.064 0.000 0.985 200 V HN 0.997 nan 8.190 nan 0.000 0.438 201 c N 2.633 121.201 118.600 -0.053 0.000 2.431 201 c HA 0.533 5.105 4.570 0.003 0.000 0.321 201 c C 0.814 174.873 174.090 -0.052 0.000 1.202 201 c CA -0.824 55.472 56.329 -0.055 0.000 1.398 201 c CB 0.655 43.110 42.510 -0.091 0.000 2.047 201 c HN 1.015 nan 8.230 nan 0.000 0.465 202 S N 1.202 116.880 115.700 -0.035 0.000 3.581 202 S HA -0.127 4.345 4.470 0.003 0.000 0.354 202 S C 1.217 175.798 174.600 -0.031 0.000 1.059 202 S CA 1.684 59.866 58.200 -0.030 0.000 1.060 202 S CB -1.499 61.679 63.200 -0.037 0.000 0.908 202 S HN 2.499 nan 8.310 nan 0.000 0.475 203 G N -0.757 108.024 108.800 -0.031 0.000 2.155 203 G HA2 -0.331 3.631 3.960 0.003 0.000 0.257 203 G HA3 -0.331 3.631 3.960 0.003 0.000 0.257 203 G C 0.010 174.862 174.900 -0.080 0.000 0.983 203 G CA 0.943 46.018 45.100 -0.041 0.000 0.676 203 G HN 0.579 nan 8.290 nan 0.000 0.528 210 Q N 2.505 122.322 119.800 0.027 0.000 2.378 210 Q HA 0.528 4.870 4.340 0.003 0.000 0.229 210 Q C 0.536 176.701 176.000 0.276 0.000 0.882 210 Q CA 0.830 56.676 55.803 0.073 0.000 0.936 210 Q CB 1.852 30.557 28.738 -0.055 0.000 1.092 210 Q HN 0.793 nan 8.270 nan 0.000 0.535 211 G N 0.089 109.058 108.800 0.283 0.000 2.695 211 G HA2 0.675 4.637 3.960 0.003 0.000 0.290 211 G HA3 0.675 4.637 3.960 0.003 0.000 0.290 211 G C -1.409 173.608 174.900 0.195 0.000 1.410 211 G CA -0.564 44.740 45.100 0.340 0.000 0.844 211 G HN 0.011 nan 8.290 nan 0.000 0.478 212 I N 0.659 121.340 120.570 0.186 0.000 2.498 212 I HA 0.260 4.432 4.170 0.003 0.000 0.290 212 I C -0.012 176.233 176.117 0.213 0.000 1.032 212 I CA -1.082 60.312 61.300 0.157 0.000 1.073 212 I CB 2.372 40.422 38.000 0.083 0.000 1.251 212 I HN 0.149 nan 8.210 nan 0.000 0.426 213 V N 5.095 125.150 119.914 0.235 0.000 2.509 213 V HA -0.035 4.087 4.120 0.003 0.000 0.297 213 V C 0.844 176.957 176.094 0.033 0.000 1.014 213 V CA 0.849 63.239 62.300 0.149 0.000 1.127 213 V CB 0.743 32.671 31.823 0.175 0.000 0.925 213 V HN 0.986 nan 8.190 nan 0.000 0.480 214 S N 5.142 120.778 115.700 -0.106 0.000 3.334 214 S HA 0.344 4.816 4.470 0.003 0.000 0.224 214 S C 0.039 174.774 174.600 0.225 0.000 0.959 214 S CA 0.059 58.341 58.200 0.136 0.000 0.815 214 S CB 0.536 63.808 63.200 0.119 0.000 0.861 214 S HN 0.876 nan 8.310 nan 0.000 0.596 215 W N 0.127 121.283 121.300 -0.239 0.000 2.940 215 W HA 0.646 5.313 4.660 0.012 0.000 0.394 215 W C -0.447 175.905 176.519 -0.277 0.000 1.155 215 W CA -0.443 56.768 57.345 -0.223 0.000 1.165 215 W CB 0.344 29.669 29.460 -0.224 0.000 1.492 215 W HN 0.681 nan 8.180 nan 0.000 0.593 216 G N 0.293 109.161 108.800 0.113 0.000 2.325 216 G HA2 0.418 4.380 3.960 0.003 0.000 0.297 216 G HA3 0.418 4.380 3.960 0.003 0.000 0.297 216 G C -1.782 173.262 174.900 0.240 0.000 1.448 216 G CA -0.639 44.423 45.100 -0.064 0.000 0.838 216 G HN 0.548 nan 8.290 nan 0.000 0.579 220 c N 0.202 118.838 118.600 0.060 0.000 3.465 220 c HA 0.834 5.406 4.570 0.003 0.000 0.193 220 c C -0.084 174.036 174.090 0.050 0.000 1.515 220 c CA -0.342 56.019 56.329 0.052 0.000 1.340 220 c CB -0.678 41.853 42.510 0.036 0.000 1.928 220 c HN 0.791 nan 8.230 nan 0.000 0.510 221 Q N 0.587 120.417 119.800 0.050 0.000 2.920 221 Q HA 0.147 4.489 4.340 0.003 0.000 0.255 221 Q C -1.042 174.975 176.000 0.029 0.000 0.976 221 Q CA -0.381 55.444 55.803 0.036 0.000 0.862 221 Q CB 0.763 29.524 28.738 0.038 0.000 1.952 221 Q HN 0.489 nan 8.270 nan 0.000 0.489 222 K N 1.930 122.340 120.400 0.017 0.000 2.451 222 K HA 0.124 4.446 4.320 0.003 0.000 0.280 222 K C -0.375 176.216 176.600 -0.015 0.000 1.020 222 K CA 0.485 56.778 56.287 0.010 0.000 1.008 222 K CB 0.208 32.712 32.500 0.007 0.000 0.917 222 K HN 0.697 nan 8.250 nan 0.000 0.478 223 N N 2.304 120.990 118.700 -0.024 0.000 2.753 223 N HA -0.157 4.585 4.740 0.003 0.000 0.251 223 N C -1.256 174.160 175.510 -0.156 0.000 1.097 223 N CA 0.994 54.000 53.050 -0.073 0.000 0.786 223 N CB -0.460 37.979 38.487 -0.080 0.000 1.137 223 N HN 0.569 nan 8.380 nan 0.000 0.566 224 K N 0.174 120.513 120.400 -0.101 0.000 2.842 224 K HA 0.303 4.625 4.320 0.003 0.000 0.176 224 K C -2.273 174.355 176.600 0.048 0.000 1.080 224 K CA -1.176 55.032 56.287 -0.132 0.000 0.954 224 K CB 1.963 34.447 32.500 -0.027 0.000 1.203 224 K HN 0.142 nan 8.250 nan 0.000 0.611 225 P HA 0.041 nan 4.420 nan 0.000 0.274 225 P C 0.425 177.778 177.300 0.088 0.000 1.260 225 P CA -0.170 62.993 63.100 0.105 0.000 0.793 225 P CB 0.798 32.551 31.700 0.088 0.000 1.048 226 G N -0.591 108.232 108.800 0.039 0.000 2.467 226 G HA2 0.444 4.406 3.960 0.003 0.000 0.257 226 G HA3 0.444 4.406 3.960 0.003 0.000 0.257 226 G C -0.685 173.912 174.900 -0.504 0.000 1.227 226 G CA -0.400 44.561 45.100 -0.232 0.000 0.835 226 G HN 0.343 nan 8.290 nan 0.000 0.556 227 V N 1.534 120.834 119.914 -1.023 0.000 2.555 227 V HA 0.520 4.642 4.120 0.003 0.000 0.302 227 V C -1.034 174.352 176.094 -1.181 0.000 1.038 227 V CA -0.629 61.018 62.300 -1.088 0.000 0.887 227 V CB 1.201 31.962 31.823 -1.770 0.000 0.991 227 V HN 0.659 nan 8.190 nan 0.000 0.434 228 Y N 0.502 120.414 120.300 -0.646 0.000 2.512 228 Y HA 0.489 5.040 4.550 0.002 0.000 0.348 228 Y C 0.683 176.306 175.900 -0.461 0.000 0.990 228 Y CA -0.874 56.855 58.100 -0.618 0.000 1.033 228 Y CB 1.995 39.816 38.460 -1.064 0.000 1.259 228 Y HN 0.548 nan 8.280 nan 0.000 0.461 229 T N 2.413 116.938 114.554 -0.048 0.000 2.870 229 T HA 0.079 4.431 4.350 0.003 0.000 0.300 229 T C -0.016 174.814 174.700 0.217 0.000 0.989 229 T CA -0.497 61.656 62.100 0.088 0.000 1.139 229 T CB 0.226 69.128 68.868 0.056 0.000 0.920 229 T HN 0.384 nan 8.240 nan 0.000 0.537 230 K N 3.633 124.251 120.400 0.364 0.000 2.183 230 K HA 0.238 4.561 4.320 0.003 0.000 0.272 230 K C 0.960 177.819 176.600 0.431 0.000 1.113 230 K CA -0.324 56.255 56.287 0.487 0.000 0.949 230 K CB -0.090 32.647 32.500 0.395 0.000 1.365 230 K HN 0.387 nan 8.250 nan 0.000 0.420 231 V N 3.130 123.276 119.914 0.387 0.000 2.594 231 V HA -0.316 3.806 4.120 0.003 0.000 0.253 231 V C 2.214 178.476 176.094 0.280 0.000 1.069 231 V CA 1.734 64.252 62.300 0.364 0.000 1.082 231 V CB -0.949 31.012 31.823 0.230 0.000 0.680 231 V HN 0.985 nan 8.190 nan 0.000 0.469 232 c N 0.182 118.879 118.600 0.162 0.000 2.422 232 c HA -0.040 4.532 4.570 0.003 0.000 0.286 232 c C 2.192 176.300 174.090 0.030 0.000 1.412 232 c CA 0.425 56.801 56.329 0.078 0.000 1.786 232 c CB -1.631 40.895 42.510 0.025 0.000 1.835 232 c HN 0.566 nan 8.230 nan 0.000 0.533 233 N N 0.060 118.737 118.700 -0.039 0.000 2.494 233 N HA 0.045 4.787 4.740 0.003 0.000 0.182 233 N C 0.678 175.955 175.510 -0.388 0.000 1.076 233 N CA 0.943 53.830 53.050 -0.271 0.000 0.908 233 N CB -0.364 37.828 38.487 -0.491 0.000 0.967 233 N HN 0.750 nan 8.380 nan 0.000 0.449 234 Y N -1.031 119.343 120.300 0.124 0.000 2.481 234 Y HA 0.260 4.811 4.550 0.002 0.000 0.247 234 Y C 1.817 177.862 175.900 0.242 0.000 1.151 234 Y CA -0.274 57.960 58.100 0.224 0.000 1.238 234 Y CB 0.226 38.852 38.460 0.276 0.000 1.179 234 Y HN -0.205 nan 8.280 nan 0.000 0.524 235 V N -0.057 119.995 119.914 0.230 0.000 2.332 235 V HA -0.314 3.808 4.120 0.003 0.000 0.248 235 V C 2.196 178.357 176.094 0.111 0.000 1.055 235 V CA 2.544 64.930 62.300 0.144 0.000 1.038 235 V CB -0.789 31.081 31.823 0.078 0.000 0.651 235 V HN 0.552 nan 8.190 nan 0.000 0.450 236 S N -1.180 114.591 115.700 0.119 0.000 2.383 236 S HA -0.263 4.209 4.470 0.003 0.000 0.227 236 S C 1.627 176.307 174.600 0.134 0.000 1.026 236 S CA 1.368 59.623 58.200 0.091 0.000 0.981 236 S CB -0.788 62.462 63.200 0.084 0.000 0.818 236 S HN 0.753 nan 8.310 nan 0.000 0.472 237 W N 2.609 123.952 121.300 0.071 0.000 2.358 237 W HA 0.060 4.721 4.660 0.003 0.000 0.303 237 W C 1.702 178.235 176.519 0.022 0.000 1.208 237 W CA 0.857 58.250 57.345 0.079 0.000 1.274 237 W CB -0.479 29.110 29.460 0.215 0.000 1.138 237 W HN 0.212 nan 8.180 nan 0.000 0.515 238 I N 1.032 121.532 120.570 -0.117 0.000 2.142 238 I HA -0.365 3.807 4.170 0.003 0.000 0.240 238 I C 2.543 178.400 176.117 -0.433 0.000 1.078 238 I CA 1.504 62.538 61.300 -0.443 0.000 1.343 238 I CB -0.711 37.202 38.000 -0.144 0.000 1.046 238 I HN -0.127 nan 8.210 nan 0.000 0.405 239 K N 0.556 120.816 120.400 -0.232 0.000 2.063 239 K HA -0.222 4.100 4.320 0.003 0.000 0.208 239 K C 2.120 178.577 176.600 -0.238 0.000 1.048 239 K CA 1.584 57.744 56.287 -0.212 0.000 0.928 239 K CB -0.513 31.922 32.500 -0.108 0.000 0.713 239 K HN 0.311 nan 8.250 nan 0.000 0.442 240 Q N 0.100 119.778 119.800 -0.204 0.000 2.079 240 Q HA -0.059 4.283 4.340 0.003 0.000 0.200 240 Q C 2.092 177.933 176.000 -0.264 0.000 0.974 240 Q CA 1.857 57.555 55.803 -0.174 0.000 0.840 240 Q CB -0.420 28.266 28.738 -0.088 0.000 0.898 240 Q HN 0.306 nan 8.270 nan 0.000 0.430 241 T N 0.357 114.638 114.554 -0.455 0.000 2.777 241 T HA -0.041 4.311 4.350 0.003 0.000 0.266 241 T C 1.724 176.088 174.700 -0.559 0.000 1.040 241 T CA 0.991 62.781 62.100 -0.516 0.000 1.141 241 T CB -0.186 68.173 68.868 -0.849 0.000 0.868 241 T HN 0.197 nan 8.240 nan 0.000 0.444 242 I N 1.448 121.555 120.570 -0.770 0.000 2.361 242 I HA -0.136 4.036 4.170 0.003 0.000 0.251 242 I C 2.810 178.717 176.117 -0.350 0.000 1.133 242 I CA 0.842 61.612 61.300 -0.883 0.000 1.413 242 I CB -0.406 37.017 38.000 -0.963 0.000 1.073 242 I HN 0.186 nan 8.210 nan 0.000 0.424 243 A N -0.242 122.426 122.820 -0.253 0.000 2.067 243 A HA -0.088 4.234 4.320 0.003 0.000 0.219 243 A C 2.058 179.604 177.584 -0.064 0.000 1.158 243 A CA 1.585 53.549 52.037 -0.121 0.000 0.661 243 A CB -0.247 18.692 19.000 -0.103 0.000 0.801 243 A HN 0.398 nan 8.150 nan 0.000 0.452 244 S N -0.556 115.102 115.700 -0.071 0.000 2.663 244 S HA 0.293 4.765 4.470 0.003 0.000 0.243 244 S C -0.212 174.410 174.600 0.036 0.000 1.009 244 S CA -0.538 57.653 58.200 -0.015 0.000 0.988 244 S CB -0.064 63.121 63.200 -0.026 0.000 0.896 244 S HN 0.631 nan 8.310 nan 0.000 0.502 245 N N 0.000 118.761 118.700 0.102 0.000 1.763 245 N HA 0.000 4.742 4.740 0.003 0.000 0.220 245 N CA 0.000 53.182 53.050 0.220 0.000 0.885 245 N CB 0.000 38.668 38.487 0.302 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667