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 2ftm_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLD DATA SEQUENCE SRVASISLPT XScASXAGTQ 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 0.000 176.109 176.117 -0.013 0.000 1.063 16 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 16 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 17 V N 4.130 124.050 119.914 0.010 0.000 2.427 17 V HA 0.703 4.823 4.120 0.000 0.000 0.286 17 V C 1.151 177.257 176.094 0.020 0.000 1.034 17 V CA 0.506 62.811 62.300 0.008 0.000 0.893 17 V CB 1.380 33.212 31.823 0.016 0.000 0.982 17 V HN 1.131 nan 8.190 nan 0.000 0.452 18 G N 3.450 112.257 108.800 0.012 0.000 2.153 18 G HA2 -0.157 3.803 3.960 0.000 0.000 0.252 18 G HA3 -0.157 3.803 3.960 0.000 0.000 0.252 18 G C 0.494 175.419 174.900 0.042 0.000 0.994 18 G CA 0.313 45.423 45.100 0.017 0.000 0.698 18 G HN 1.294 nan 8.290 nan 0.000 0.521 19 G N -0.680 108.140 108.800 0.033 0.000 2.695 19 G HA2 0.869 4.829 3.960 0.000 0.000 0.213 19 G HA3 0.869 4.829 3.960 0.000 0.000 0.213 19 G C -0.313 174.660 174.900 0.123 0.000 1.406 19 G CA -0.371 44.759 45.100 0.049 0.000 1.049 19 G HN 1.384 nan 8.290 nan 0.000 0.573 20 Y N -3.493 116.789 120.300 -0.029 0.000 2.625 20 Y HA 0.648 5.198 4.550 0.000 0.000 0.338 20 Y C -0.282 175.592 175.900 -0.043 0.000 1.123 20 Y CA -1.314 56.768 58.100 -0.031 0.000 1.046 20 Y CB 0.672 39.117 38.460 -0.025 0.000 1.299 20 Y HN 0.406 nan 8.280 nan 0.000 0.464 21 T N 1.877 116.483 114.554 0.086 0.000 2.784 21 T HA 0.067 4.417 4.350 0.000 0.000 0.291 21 T C 0.851 175.569 174.700 0.030 0.000 0.942 21 T CA -0.152 61.947 62.100 -0.002 0.000 1.161 21 T CB 0.118 69.011 68.868 0.042 0.000 0.885 21 T HN 0.904 nan 8.240 nan 0.000 0.534 22 c N 2.890 121.405 118.600 -0.142 0.000 2.413 22 c HA 0.304 4.874 4.570 0.000 0.000 0.276 22 c C 1.706 175.808 174.090 0.020 0.000 1.236 22 c CA 0.542 56.814 56.329 -0.096 0.000 1.735 22 c CB -1.621 40.766 42.510 -0.205 0.000 2.031 22 c HN 1.231 nan 8.230 nan 0.000 0.474 23 G N -1.026 107.771 108.800 -0.004 0.000 2.742 23 G HA2 0.431 4.391 3.960 0.000 0.000 0.686 23 G HA3 0.431 4.391 3.960 0.000 0.000 0.686 23 G C -0.484 174.418 174.900 0.003 0.000 1.220 23 G CA -0.466 44.645 45.100 0.018 0.000 0.783 23 G HN 1.117 nan 8.290 nan 0.000 0.646 24 A N 1.365 124.197 122.820 0.019 0.000 2.563 24 A HA 0.448 4.768 4.320 0.000 0.000 0.256 24 A C 1.384 178.978 177.584 0.016 0.000 1.056 24 A CA 1.394 53.447 52.037 0.027 0.000 0.775 24 A CB -0.803 18.218 19.000 0.033 0.000 0.973 24 A HN 2.193 nan 8.150 nan 0.000 0.516 25 N N 0.570 119.278 118.700 0.013 0.000 2.714 25 N HA -0.234 4.506 4.740 0.000 0.000 0.250 25 N C 0.780 176.274 175.510 -0.027 0.000 1.117 25 N CA 1.191 54.240 53.050 -0.002 0.000 0.719 25 N CB -1.647 36.850 38.487 0.017 0.000 1.081 25 N HN 0.968 nan 8.380 nan 0.000 0.557 26 T N -4.323 110.205 114.554 -0.043 0.000 3.113 26 T HA 0.166 4.516 4.350 0.000 0.000 0.256 26 T C 0.607 175.255 174.700 -0.088 0.000 1.131 26 T CA 0.499 62.577 62.100 -0.037 0.000 1.074 26 T CB 0.434 69.295 68.868 -0.012 0.000 0.944 26 T HN 0.074 nan 8.240 nan 0.000 0.516 27 V N 3.538 123.337 119.914 -0.191 0.000 2.320 27 V HA 0.288 4.408 4.120 0.000 0.000 0.257 27 V C -1.570 174.242 176.094 -0.470 0.000 0.996 27 V CA -1.697 60.341 62.300 -0.437 0.000 0.928 27 V CB 1.169 32.686 31.823 -0.510 0.000 1.169 27 V HN 0.161 nan 8.190 nan 0.000 0.475 28 P HA -0.179 nan 4.420 nan 0.000 0.223 28 P C 1.037 178.312 177.300 -0.041 0.000 1.144 28 P CA 1.459 64.508 63.100 -0.086 0.000 0.783 28 P CB 0.075 31.792 31.700 0.028 0.000 0.771 29 Y N -1.274 119.052 120.300 0.043 0.000 2.482 29 Y HA 0.380 4.930 4.550 0.000 0.000 0.270 29 Y C 1.206 177.143 175.900 0.062 0.000 1.152 29 Y CA -1.033 57.098 58.100 0.051 0.000 1.292 29 Y CB -1.266 37.220 38.460 0.043 0.000 1.070 29 Y HN -0.135 nan 8.280 nan 0.000 0.528 30 Q N 2.815 122.473 119.800 -0.237 0.000 2.296 30 Q HA 0.439 4.779 4.340 0.000 0.000 0.262 30 Q C -0.502 175.576 176.000 0.131 0.000 0.981 30 Q CA -0.488 55.278 55.803 -0.062 0.000 0.905 30 Q CB 1.224 29.811 28.738 -0.251 0.000 1.186 30 Q HN 0.349 nan 8.270 nan 0.000 0.399 31 V N 0.890 120.924 119.914 0.200 0.000 3.046 31 V HA 0.849 4.969 4.120 0.000 0.000 0.316 31 V C -0.666 175.592 176.094 0.274 0.000 1.104 31 V CA -0.751 61.675 62.300 0.210 0.000 1.006 31 V CB 1.992 33.879 31.823 0.107 0.000 1.058 31 V HN 0.730 nan 8.190 nan 0.000 0.440 32 S N 2.470 118.238 115.700 0.113 0.000 2.454 32 S HA 0.710 5.180 4.470 0.000 0.000 0.306 32 S C -0.703 173.795 174.600 -0.171 0.000 1.100 32 S CA -0.762 57.447 58.200 0.015 0.000 1.087 32 S CB 0.744 63.778 63.200 -0.277 0.000 1.019 32 S HN 0.794 nan 8.310 nan 0.000 0.480 33 L N 5.194 126.193 121.223 -0.374 0.000 2.275 33 L HA 0.509 4.850 4.340 0.000 0.000 0.288 33 L C 0.639 177.189 176.870 -0.534 0.000 1.046 33 L CA -0.658 53.868 54.840 -0.523 0.000 0.805 33 L CB 0.940 42.479 42.059 -0.867 0.000 1.193 33 L HN 0.684 nan 8.230 nan 0.000 0.426 38 G N 1.184 109.859 108.800 -0.207 0.000 2.195 38 G HA2 -0.132 3.828 3.960 0.000 0.000 0.224 38 G HA3 -0.132 3.828 3.960 0.000 0.000 0.224 38 G C -0.248 174.721 174.900 0.115 0.000 0.990 38 G CA 0.643 45.728 45.100 -0.024 0.000 0.639 38 G HN 1.846 nan 8.290 nan 0.000 0.514 39 Y N -2.774 117.502 120.300 -0.041 0.000 2.810 39 Y HA 0.653 5.203 4.550 0.000 0.000 0.355 39 Y C -0.553 175.364 175.900 0.029 0.000 1.211 39 Y CA -1.252 56.832 58.100 -0.027 0.000 1.112 39 Y CB 0.035 38.477 38.460 -0.030 0.000 1.383 39 Y HN 0.490 nan 8.280 nan 0.000 0.458 40 H N 2.170 121.239 119.070 -0.002 0.000 2.848 40 H HA 0.375 4.931 4.556 0.000 0.000 0.317 40 H C -0.040 175.329 175.328 0.068 0.000 1.046 40 H CA 0.429 56.418 56.048 -0.099 0.000 1.470 40 H CB 0.576 30.244 29.762 -0.156 0.000 1.483 40 H HN 0.652 nan 8.280 nan 0.000 0.548 41 F N 1.215 120.740 119.950 -0.708 0.000 2.831 41 F HA 0.446 4.974 4.527 0.000 0.000 0.334 41 F C -0.590 174.973 175.800 -0.394 0.000 1.071 41 F CA -0.625 57.140 58.000 -0.392 0.000 1.172 41 F CB 0.096 38.908 39.000 -0.313 0.000 1.054 41 F HN 0.472 nan 8.300 nan 0.000 0.572 42 c N 0.407 118.224 118.600 -1.305 0.000 3.306 42 c HA 0.766 5.336 4.570 0.000 0.000 0.335 42 c C 0.543 174.330 174.090 -0.506 0.000 1.382 42 c CA -0.492 55.387 56.329 -0.750 0.000 1.254 42 c CB 1.183 43.228 42.510 -0.776 0.000 1.555 42 c HN 0.693 nan 8.230 nan 0.000 0.463 43 G N -0.280 108.449 108.800 -0.118 0.000 2.705 43 G HA2 0.863 4.823 3.960 0.000 0.000 0.299 43 G HA3 0.863 4.823 3.960 0.000 0.000 0.299 43 G C -0.420 174.475 174.900 -0.007 0.000 1.315 43 G CA 0.084 45.231 45.100 0.079 0.000 1.045 43 G HN 1.483 nan 8.290 nan 0.000 0.517 44 G N -1.794 107.049 108.800 0.071 0.000 2.523 44 G HA2 0.512 4.473 3.960 0.000 0.000 0.291 44 G HA3 0.512 4.473 3.960 0.000 0.000 0.291 44 G C -1.396 173.582 174.900 0.130 0.000 1.450 44 G CA -0.309 44.830 45.100 0.065 0.000 0.790 44 G HN 0.856 nan 8.290 nan 0.000 0.496 45 S N -0.380 115.406 115.700 0.144 0.000 2.561 45 S HA 0.496 4.966 4.470 0.000 0.000 0.303 45 S C -0.626 174.079 174.600 0.175 0.000 1.110 45 S CA -0.501 57.823 58.200 0.206 0.000 1.034 45 S CB 1.642 64.956 63.200 0.190 0.000 1.010 45 S HN 0.734 nan 8.310 nan 0.000 0.482 46 L N 5.165 126.508 121.223 0.201 0.000 2.361 46 L HA 0.403 4.743 4.340 0.000 0.000 0.278 46 L C 0.691 177.649 176.870 0.146 0.000 1.113 46 L CA 0.285 55.225 54.840 0.166 0.000 0.849 46 L CB 0.090 42.246 42.059 0.161 0.000 1.155 46 L HN 0.814 nan 8.230 nan 0.000 0.452 47 I N 0.998 121.651 120.570 0.138 0.000 4.070 47 I HA 0.417 4.587 4.170 0.000 0.000 0.328 47 I C -0.192 175.985 176.117 0.099 0.000 1.298 47 I CA -0.179 61.180 61.300 0.098 0.000 1.173 47 I CB -0.085 37.962 38.000 0.077 0.000 1.051 47 I HN 0.704 nan 8.210 nan 0.000 0.409 48 N N -0.480 118.303 118.700 0.139 0.000 3.227 48 N HA 0.062 4.802 4.740 0.000 0.000 0.241 48 N C 0.406 175.997 175.510 0.136 0.000 1.480 48 N CA -0.086 53.042 53.050 0.131 0.000 0.886 48 N CB 0.657 39.225 38.487 0.135 0.000 1.406 48 N HN -0.086 nan 8.380 nan 0.000 0.514 49 S N -1.003 114.761 115.700 0.106 0.000 2.440 49 S HA -0.237 4.233 4.470 0.000 0.000 0.240 49 S C 0.677 175.308 174.600 0.051 0.000 1.014 49 S CA 1.472 59.716 58.200 0.074 0.000 0.980 49 S CB -0.532 62.702 63.200 0.056 0.000 0.775 49 S HN 0.666 nan 8.310 nan 0.000 0.499 50 Q N -1.377 118.471 119.800 0.080 0.000 2.164 50 Q HA 0.313 4.653 4.340 0.000 0.000 0.226 50 Q C -1.152 174.683 176.000 -0.274 0.000 0.813 50 Q CA -0.279 55.471 55.803 -0.088 0.000 0.978 50 Q CB 0.647 29.322 28.738 -0.106 0.000 1.149 50 Q HN 0.630 nan 8.270 nan 0.000 0.489 51 W N 0.291 121.596 121.300 0.008 0.000 2.915 51 W HA 0.584 5.244 4.660 0.000 0.000 0.337 51 W C -0.900 175.631 176.519 0.019 0.000 1.102 51 W CA -0.673 56.675 57.345 0.005 0.000 1.224 51 W CB 1.513 30.966 29.460 -0.011 0.000 1.416 51 W HN -0.354 nan 8.180 nan 0.000 0.503 52 V N 3.253 123.330 119.914 0.272 0.000 2.656 52 V HA 0.536 4.657 4.120 0.000 0.000 0.307 52 V C -0.657 175.552 176.094 0.191 0.000 1.051 52 V CA -1.125 61.283 62.300 0.179 0.000 0.893 52 V CB 1.898 33.777 31.823 0.093 0.000 0.999 52 V HN 0.283 nan 8.190 nan 0.000 0.426 53 V N 3.484 123.488 119.914 0.151 0.000 2.427 53 V HA 0.741 4.861 4.120 0.000 0.000 0.286 53 V C 0.197 176.345 176.094 0.090 0.000 1.034 53 V CA 0.207 62.587 62.300 0.133 0.000 0.893 53 V CB 1.609 33.504 31.823 0.121 0.000 0.982 53 V HN 0.972 nan 8.190 nan 0.000 0.452 54 S N 2.804 118.542 115.700 0.064 0.000 2.880 54 S HA 0.885 5.355 4.470 0.000 0.000 0.308 54 S C -0.566 174.009 174.600 -0.041 0.000 1.195 54 S CA 0.106 58.306 58.200 0.001 0.000 0.866 54 S CB 1.718 64.897 63.200 -0.034 0.000 1.254 54 S HN 1.087 nan 8.310 nan 0.000 0.571 55 A N 0.464 123.203 122.820 -0.134 0.000 2.293 55 A HA 0.771 5.091 4.320 0.000 0.000 0.302 55 A C 1.157 178.578 177.584 -0.270 0.000 1.119 55 A CA 0.154 52.059 52.037 -0.220 0.000 0.823 55 A CB 0.417 19.183 19.000 -0.389 0.000 1.097 55 A HN 1.321 nan 8.150 nan 0.000 0.491 56 A N 0.688 123.301 122.820 -0.345 0.000 1.933 56 A HA -0.139 4.182 4.320 0.000 0.000 0.218 56 A C 1.707 179.031 177.584 -0.433 0.000 1.175 56 A CA 1.732 53.466 52.037 -0.505 0.000 0.628 56 A CB -0.989 17.339 19.000 -1.121 0.000 0.814 56 A HN 1.064 nan 8.150 nan 0.000 0.444 57 H N -2.232 116.640 119.070 -0.331 0.000 2.563 57 H HA 0.020 4.577 4.556 0.000 0.000 0.272 57 H C 1.195 176.562 175.328 0.066 0.000 1.005 57 H CA 1.110 57.122 56.048 -0.061 0.000 1.171 57 H CB -0.650 29.146 29.762 0.057 0.000 1.351 57 H HN 0.393 nan 8.280 nan 0.000 0.602 58 c N 0.953 119.427 118.600 -0.210 0.000 2.697 58 c HA 0.091 4.661 4.570 0.000 0.000 0.267 58 c C 0.798 174.992 174.090 0.173 0.000 1.278 58 c CA -0.680 55.661 56.329 0.021 0.000 1.708 58 c CB -2.161 40.273 42.510 -0.127 0.000 1.860 58 c HN 0.546 nan 8.230 nan 0.000 0.589 59 Y N 2.845 123.150 120.300 0.009 0.000 2.610 59 Y HA 0.297 4.847 4.550 0.000 0.000 0.332 59 Y C 0.324 176.222 175.900 -0.004 0.000 1.201 59 Y CA 0.992 59.102 58.100 0.017 0.000 1.465 59 Y CB 0.084 38.540 38.460 -0.005 0.000 1.283 59 Y HN 0.237 nan 8.280 nan 0.000 0.563 60 K N 3.522 123.409 120.400 -0.856 0.000 2.583 60 K HA 0.296 4.616 4.320 0.000 0.000 0.260 60 K C -1.261 174.903 176.600 -0.727 0.000 0.931 60 K CA -0.601 55.297 56.287 -0.648 0.000 0.849 60 K CB 1.135 33.263 32.500 -0.621 0.000 1.347 60 K HN 0.722 nan 8.250 nan 0.000 0.425 61 S N 0.875 116.289 115.700 -0.476 0.000 2.592 61 S HA 0.521 4.991 4.470 0.000 0.000 0.271 61 S C 0.919 175.378 174.600 -0.235 0.000 1.326 61 S CA 0.388 58.408 58.200 -0.300 0.000 1.024 61 S CB 1.220 64.344 63.200 -0.126 0.000 0.921 61 S HN 1.142 nan 8.310 nan 0.000 0.527 62 G N 0.975 109.674 108.800 -0.169 0.000 2.147 62 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 62 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 62 G C -0.033 174.782 174.900 -0.142 0.000 1.005 62 G CA 0.020 45.038 45.100 -0.137 0.000 0.713 62 G HN 0.816 nan 8.290 nan 0.000 0.515 63 I N 0.421 120.906 120.570 -0.142 0.000 2.648 63 I HA 0.180 4.350 4.170 0.000 0.000 0.284 63 I C 0.798 176.862 176.117 -0.088 0.000 1.153 63 I CA 0.443 61.693 61.300 -0.085 0.000 1.426 63 I CB 1.137 39.106 38.000 -0.051 0.000 1.381 63 I HN 0.301 nan 8.210 nan 0.000 0.571 64 Q N 6.026 125.767 119.800 -0.098 0.000 2.333 64 Q HA 0.432 4.772 4.340 0.000 0.000 0.268 64 Q C -1.528 174.383 176.000 -0.148 0.000 1.007 64 Q CA -0.723 55.005 55.803 -0.124 0.000 0.810 64 Q CB 1.989 30.627 28.738 -0.167 0.000 1.264 64 Q HN 0.485 nan 8.270 nan 0.000 0.452 65 V N 4.907 124.755 119.914 -0.109 0.000 2.432 65 V HA 0.392 4.512 4.120 0.000 0.000 0.275 65 V C -0.051 175.997 176.094 -0.077 0.000 1.043 65 V CA -0.320 61.923 62.300 -0.095 0.000 0.925 65 V CB 1.150 32.942 31.823 -0.052 0.000 0.985 65 V HN 0.714 nan 8.190 nan 0.000 0.466 66 R N 5.077 125.511 120.500 -0.110 0.000 2.288 66 R HA 0.616 4.956 4.340 0.000 0.000 0.326 66 R C -1.163 175.177 176.300 0.066 0.000 0.959 66 R CA -0.552 55.521 56.100 -0.046 0.000 0.834 66 R CB 1.138 31.259 30.300 -0.298 0.000 1.157 66 R HN 0.510 nan 8.270 nan 0.000 0.470 70 E N 0.377 120.679 120.200 0.169 0.000 2.313 70 E HA 0.429 4.779 4.350 0.000 0.000 0.272 70 E C 0.051 176.843 176.600 0.321 0.000 1.038 70 E CA -0.194 56.318 56.400 0.188 0.000 0.863 70 E CB 2.588 32.320 29.700 0.053 0.000 1.060 70 E HN 0.204 nan 8.360 nan 0.000 0.402 71 D N 0.560 121.120 120.400 0.266 0.000 3.045 71 D HA -0.067 4.573 4.640 0.000 0.000 0.196 71 D C -0.145 176.363 176.300 0.346 0.000 1.520 71 D CA -0.163 54.020 54.000 0.305 0.000 1.466 71 D CB 0.171 41.061 40.800 0.151 0.000 1.152 71 D HN 0.238 nan 8.370 nan 0.000 0.254 72 N N 1.293 120.096 118.700 0.172 0.000 2.399 72 N HA 0.067 4.807 4.740 0.000 0.000 0.259 72 N C 1.233 176.746 175.510 0.005 0.000 1.160 72 N CA -0.021 53.097 53.050 0.113 0.000 0.946 72 N CB 0.405 38.935 38.487 0.072 0.000 1.156 72 N HN 0.472 nan 8.380 nan 0.000 0.489 73 I N 0.451 120.933 120.570 -0.148 0.000 3.001 73 I HA 0.013 4.183 4.170 0.000 0.000 0.268 73 I C 0.636 176.655 176.117 -0.164 0.000 1.267 73 I CA 0.622 61.718 61.300 -0.340 0.000 1.472 73 I CB -0.071 37.447 38.000 -0.803 0.000 1.089 73 I HN 0.195 nan 8.210 nan 0.000 0.468 74 N N 1.014 119.670 118.700 -0.074 0.000 2.280 74 N HA 0.214 4.954 4.740 0.000 0.000 0.192 74 N C -0.166 175.347 175.510 0.005 0.000 1.109 74 N CA 0.358 53.392 53.050 -0.027 0.000 0.855 74 N CB 1.477 39.961 38.487 -0.006 0.000 0.974 74 N HN 0.218 nan 8.380 nan 0.000 0.482 75 V N 1.024 120.946 119.914 0.014 0.000 2.760 75 V HA 0.273 4.393 4.120 0.000 0.000 0.309 75 V C -0.051 176.064 176.094 0.036 0.000 1.077 75 V CA -0.905 61.411 62.300 0.027 0.000 0.910 75 V CB 2.869 34.706 31.823 0.024 0.000 1.008 75 V HN -0.297 nan 8.190 nan 0.000 0.424 76 V N 4.067 123.999 119.914 0.031 0.000 2.415 76 V HA 0.162 4.282 4.120 0.000 0.000 0.267 76 V C 1.028 177.119 176.094 -0.005 0.000 1.042 76 V CA 0.336 62.641 62.300 0.008 0.000 1.000 76 V CB 0.547 32.357 31.823 -0.021 0.000 1.015 76 V HN 1.024 nan 8.190 nan 0.000 0.478 77 E N 3.531 123.730 120.200 -0.003 0.000 2.476 77 E HA 0.261 4.612 4.350 0.000 0.000 0.199 77 E C 1.630 178.221 176.600 -0.015 0.000 1.021 77 E CA 0.599 56.999 56.400 -0.000 0.000 0.907 77 E CB 0.690 30.402 29.700 0.019 0.000 0.974 77 E HN 1.032 nan 8.360 nan 0.000 0.489 78 G N 1.605 110.381 108.800 -0.040 0.000 2.201 78 G HA2 -0.200 3.761 3.960 0.000 0.000 0.212 78 G HA3 -0.200 3.761 3.960 0.000 0.000 0.212 78 G C 0.618 175.489 174.900 -0.048 0.000 0.994 78 G CA -0.026 45.045 45.100 -0.049 0.000 0.644 78 G HN 0.188 nan 8.290 nan 0.000 0.508 79 N N 0.715 119.394 118.700 -0.034 0.000 2.200 79 N HA 0.182 4.922 4.740 0.000 0.000 0.224 79 N C -0.007 175.489 175.510 -0.023 0.000 1.179 79 N CA 0.132 53.170 53.050 -0.021 0.000 0.877 79 N CB 0.804 39.294 38.487 0.006 0.000 1.072 79 N HN 0.536 nan 8.380 nan 0.000 0.519 80 E N 1.039 121.198 120.200 -0.068 0.000 2.373 80 E HA 0.222 4.572 4.350 0.000 0.000 0.263 80 E C -0.190 176.326 176.600 -0.141 0.000 1.073 80 E CA 0.253 56.607 56.400 -0.077 0.000 0.894 80 E CB 0.966 30.561 29.700 -0.175 0.000 1.008 80 E HN 0.023 nan 8.360 nan 0.000 0.420 81 Q N 1.860 121.660 119.800 -0.001 0.000 2.294 81 Q HA 0.314 4.655 4.340 0.000 0.000 0.264 81 Q C -1.145 175.013 176.000 0.263 0.000 0.992 81 Q CA -0.163 55.655 55.803 0.026 0.000 0.747 81 Q CB 1.287 30.050 28.738 0.041 0.000 1.262 81 Q HN 0.514 nan 8.270 nan 0.000 0.452 82 F N 4.341 124.272 119.950 -0.032 0.000 2.361 82 F HA 0.518 5.045 4.527 0.000 0.000 0.364 82 F C 0.176 175.951 175.800 -0.042 0.000 1.120 82 F CA -0.850 57.126 58.000 -0.041 0.000 1.102 82 F CB 0.899 39.873 39.000 -0.043 0.000 1.183 82 F HN 0.280 nan 8.300 nan 0.000 0.476 83 I N 2.478 123.121 120.570 0.122 0.000 2.466 83 I HA 0.197 4.367 4.170 0.000 0.000 0.289 83 I C -0.232 175.876 176.117 -0.015 0.000 1.026 83 I CA -0.578 60.744 61.300 0.037 0.000 1.078 83 I CB 2.104 40.110 38.000 0.010 0.000 1.249 83 I HN 0.394 nan 8.210 nan 0.000 0.429 84 S N 3.733 119.416 115.700 -0.028 0.000 2.576 84 S HA 0.435 4.905 4.470 0.000 0.000 0.276 84 S C 0.352 174.905 174.600 -0.079 0.000 1.339 84 S CA -0.657 57.510 58.200 -0.055 0.000 1.039 84 S CB 1.199 64.370 63.200 -0.048 0.000 0.902 84 S HN 0.696 nan 8.310 nan 0.000 0.516 85 A N 1.896 124.662 122.820 -0.090 0.000 2.409 85 A HA 0.405 4.725 4.320 0.000 0.000 0.262 85 A C 1.185 178.705 177.584 -0.106 0.000 1.113 85 A CA -0.305 51.666 52.037 -0.110 0.000 0.790 85 A CB 0.097 19.039 19.000 -0.097 0.000 1.046 85 A HN 0.898 nan 8.150 nan 0.000 0.496 86 S N 1.630 117.246 115.700 -0.140 0.000 2.492 86 S HA 0.227 4.697 4.470 0.000 0.000 0.218 86 S C 0.484 175.028 174.600 -0.092 0.000 1.016 86 S CA 0.249 58.380 58.200 -0.114 0.000 0.916 86 S CB 0.022 63.140 63.200 -0.137 0.000 0.791 86 S HN 0.672 nan 8.310 nan 0.000 0.513 87 K N 0.534 120.863 120.400 -0.118 0.000 2.523 87 K HA 0.552 4.872 4.320 0.000 0.000 0.257 87 K C -1.668 174.940 176.600 0.014 0.000 0.932 87 K CA -0.354 55.912 56.287 -0.035 0.000 0.812 87 K CB 2.315 34.795 32.500 -0.034 0.000 1.326 87 K HN -0.036 nan 8.250 nan 0.000 0.433 88 S N 2.553 118.331 115.700 0.130 0.000 2.539 88 S HA 0.397 4.867 4.470 0.000 0.000 0.235 88 S C -0.488 174.295 174.600 0.304 0.000 1.326 88 S CA -0.627 57.703 58.200 0.215 0.000 1.183 88 S CB 0.085 63.400 63.200 0.191 0.000 1.073 88 S HN 0.401 nan 8.310 nan 0.000 0.480 89 I N 3.056 123.789 120.570 0.271 0.000 2.291 89 I HA 0.285 4.455 4.170 0.000 0.000 0.290 89 I C -0.057 176.224 176.117 0.273 0.000 1.050 89 I CA -0.650 60.800 61.300 0.250 0.000 1.245 89 I CB 0.881 39.030 38.000 0.248 0.000 1.405 89 I HN 0.195 nan 8.210 nan 0.000 0.478 90 V N 5.712 125.734 119.914 0.179 0.000 2.649 90 V HA 0.044 4.164 4.120 0.000 0.000 0.292 90 V C 0.782 176.992 176.094 0.193 0.000 1.055 90 V CA -0.504 61.874 62.300 0.131 0.000 1.023 90 V CB 0.903 32.718 31.823 -0.013 0.000 0.992 90 V HN 0.605 nan 8.190 nan 0.000 0.480 91 H N 7.868 126.960 119.070 0.037 0.000 3.094 91 H HA 0.012 4.568 4.556 0.000 0.000 0.320 91 H C -1.393 173.930 175.328 -0.009 0.000 1.000 91 H CA -0.978 54.978 56.048 -0.154 0.000 1.413 91 H CB 1.507 30.982 29.762 -0.478 0.000 1.405 91 H HN 0.425 nan 8.280 nan 0.000 0.586 92 P HA -0.090 nan 4.420 nan 0.000 0.223 92 P C 0.621 177.981 177.300 0.100 0.000 1.144 92 P CA 0.846 63.940 63.100 -0.009 0.000 0.783 92 P CB 0.438 32.106 31.700 -0.053 0.000 0.771 93 S N -1.972 113.915 115.700 0.312 0.000 2.568 93 S HA 0.090 4.560 4.470 0.000 0.000 0.232 93 S C 0.274 174.972 174.600 0.164 0.000 0.975 93 S CA -0.653 57.687 58.200 0.232 0.000 0.949 93 S CB -0.787 62.548 63.200 0.225 0.000 0.829 93 S HN 0.202 nan 8.310 nan 0.000 0.479 94 Y N 3.617 123.964 120.300 0.078 0.000 2.721 94 Y HA 0.097 4.648 4.550 0.000 0.000 0.329 94 Y C 0.283 176.177 175.900 -0.011 0.000 1.211 94 Y CA 0.133 58.233 58.100 0.000 0.000 1.512 94 Y CB 0.298 38.765 38.460 0.011 0.000 1.249 94 Y HN 0.069 nan 8.280 nan 0.000 0.549 95 N N 3.985 122.290 118.700 -0.659 0.000 2.476 95 N HA 0.033 4.773 4.740 0.000 0.000 0.257 95 N C 0.239 175.188 175.510 -0.935 0.000 0.970 95 N CA 0.175 52.868 53.050 -0.594 0.000 0.938 95 N CB 1.460 39.767 38.487 -0.300 0.000 1.144 95 N HN 0.821 nan 8.380 nan 0.000 0.500 96 S N 2.609 117.820 115.700 -0.814 0.000 2.547 96 S HA -0.112 4.358 4.470 0.000 0.000 0.235 96 S C 1.291 175.709 174.600 -0.304 0.000 0.980 96 S CA 0.698 58.574 58.200 -0.539 0.000 0.941 96 S CB 0.010 63.083 63.200 -0.211 0.000 0.763 96 S HN 0.666 nan 8.310 nan 0.000 0.532 97 N N 2.033 120.559 118.700 -0.290 0.000 2.333 97 N HA -0.057 4.683 4.740 0.000 0.000 0.183 97 N C 1.784 177.141 175.510 -0.254 0.000 1.030 97 N CA 1.900 54.818 53.050 -0.221 0.000 0.867 97 N CB -0.473 37.913 38.487 -0.168 0.000 1.027 97 N HN 0.507 nan 8.380 nan 0.000 0.435 98 T N -1.627 112.776 114.554 -0.251 0.000 3.067 98 T HA 0.154 4.505 4.350 0.000 0.000 0.257 98 T C 1.036 175.568 174.700 -0.279 0.000 1.105 98 T CA 0.598 62.555 62.100 -0.238 0.000 1.104 98 T CB -0.287 68.488 68.868 -0.156 0.000 0.925 98 T HN 0.282 nan 8.240 nan 0.000 0.498 99 L N -0.144 120.910 121.223 -0.281 0.000 4.759 99 L HA -0.182 4.158 4.340 0.000 0.000 0.419 99 L C 0.410 177.295 176.870 0.024 0.000 1.093 99 L CA 0.243 54.995 54.840 -0.148 0.000 1.037 99 L CB -2.717 39.149 42.059 -0.322 0.000 2.095 99 L HN 0.545 nan 8.230 nan 0.000 0.739 100 N N 1.402 120.074 118.700 -0.045 0.000 2.492 100 N HA 0.101 4.841 4.740 0.000 0.000 0.260 100 N C 0.515 176.067 175.510 0.071 0.000 1.215 100 N CA 0.661 53.726 53.050 0.024 0.000 0.923 100 N CB 0.260 38.734 38.487 -0.022 0.000 1.092 100 N HN 0.356 nan 8.380 nan 0.000 0.448 101 N N 0.910 119.647 118.700 0.062 0.000 2.758 101 N HA -0.194 4.546 4.740 0.000 0.000 0.248 101 N C -1.480 174.010 175.510 -0.033 0.000 1.076 101 N CA 0.266 53.254 53.050 -0.104 0.000 0.696 101 N CB -0.818 37.494 38.487 -0.292 0.000 0.979 101 N HN 0.579 nan 8.380 nan 0.000 0.550 102 D N 1.276 121.708 120.400 0.053 0.000 2.600 102 D HA 0.318 4.958 4.640 0.000 0.000 0.226 102 D C -0.382 175.821 176.300 -0.161 0.000 1.119 102 D CA 0.228 54.239 54.000 0.018 0.000 1.051 102 D CB -0.036 40.881 40.800 0.195 0.000 1.106 102 D HN 0.492 nan 8.370 nan 0.000 0.491 103 I N 1.484 121.902 120.570 -0.253 0.000 2.722 103 I HA 0.449 4.619 4.170 0.000 0.000 0.295 103 I C -1.759 174.333 176.117 -0.042 0.000 1.161 103 I CA -0.973 60.210 61.300 -0.195 0.000 1.032 103 I CB 1.872 39.641 38.000 -0.385 0.000 1.244 103 I HN 0.082 nan 8.210 nan 0.000 0.421 104 M N 7.706 127.344 119.600 0.064 0.000 2.433 104 M HA 0.545 5.026 4.480 0.000 0.000 0.290 104 M C -2.264 174.171 176.300 0.224 0.000 1.173 104 M CA -0.638 54.763 55.300 0.168 0.000 0.905 104 M CB 2.228 34.885 32.600 0.094 0.000 1.692 104 M HN 0.499 nan 8.290 nan 0.000 0.462 105 L N 5.562 126.961 121.223 0.293 0.000 2.313 105 L HA 0.602 4.942 4.340 0.000 0.000 0.283 105 L C -1.062 176.028 176.870 0.367 0.000 1.013 105 L CA -0.649 54.382 54.840 0.320 0.000 0.816 105 L CB 1.826 44.021 42.059 0.227 0.000 1.236 105 L HN 0.681 nan 8.230 nan 0.000 0.419 106 I N 3.500 124.247 120.570 0.295 0.000 2.378 106 I HA 0.324 4.494 4.170 0.000 0.000 0.291 106 I C -0.080 175.934 176.117 -0.172 0.000 0.992 106 I CA -0.549 60.801 61.300 0.084 0.000 1.154 106 I CB 1.933 39.947 38.000 0.023 0.000 1.315 106 I HN 0.539 nan 8.210 nan 0.000 0.448 107 K N 7.034 127.083 120.400 -0.585 0.000 2.172 107 K HA 0.540 4.860 4.320 0.000 0.000 0.276 107 K C -0.938 175.325 176.600 -0.563 0.000 1.013 107 K CA -0.587 54.996 56.287 -1.173 0.000 0.913 107 K CB 1.036 32.657 32.500 -1.464 0.000 1.055 107 K HN 0.557 nan 8.250 nan 0.000 0.461 108 L N 4.838 125.771 121.223 -0.484 0.000 2.349 108 L HA 0.165 4.505 4.340 0.000 0.000 0.275 108 L C 1.502 178.239 176.870 -0.222 0.000 1.115 108 L CA -0.202 54.485 54.840 -0.256 0.000 0.820 108 L CB 1.087 43.045 42.059 -0.169 0.000 1.135 108 L HN 0.805 nan 8.230 nan 0.000 0.445 109 K N 1.427 121.738 120.400 -0.148 0.000 2.152 109 K HA -0.115 4.206 4.320 0.000 0.000 0.206 109 K C 0.460 177.008 176.600 -0.087 0.000 1.048 109 K CA 1.109 57.330 56.287 -0.111 0.000 0.933 109 K CB 0.245 32.700 32.500 -0.076 0.000 0.721 109 K HN 0.756 nan 8.250 nan 0.000 0.447 110 S N -1.252 114.403 115.700 -0.076 0.000 2.549 110 S HA 0.649 5.120 4.470 0.000 0.000 0.280 110 S C -0.768 173.802 174.600 -0.051 0.000 1.109 110 S CA -0.992 57.177 58.200 -0.052 0.000 0.905 110 S CB 1.960 65.141 63.200 -0.031 0.000 1.081 110 S HN 0.187 nan 8.310 nan 0.000 0.477 111 A N 1.725 124.524 122.820 -0.035 0.000 2.477 111 A HA 0.635 4.955 4.320 0.000 0.000 0.246 111 A C 0.800 178.380 177.584 -0.007 0.000 1.078 111 A CA -0.003 52.022 52.037 -0.021 0.000 0.770 111 A CB -0.631 18.368 19.000 -0.002 0.000 1.011 111 A HN 1.674 nan 8.150 nan 0.000 0.494 112 A N 2.484 125.305 122.820 0.003 0.000 2.407 112 A HA 0.495 4.815 4.320 0.000 0.000 0.248 112 A C 0.817 178.413 177.584 0.020 0.000 1.082 112 A CA 0.284 52.331 52.037 0.015 0.000 0.785 112 A CB 0.131 19.148 19.000 0.029 0.000 1.020 112 A HN 1.343 nan 8.150 nan 0.000 0.489 113 S N 2.148 117.859 115.700 0.018 0.000 2.422 113 S HA 0.403 4.874 4.470 0.000 0.000 0.283 113 S C -0.163 174.452 174.600 0.025 0.000 1.163 113 S CA -0.493 57.717 58.200 0.017 0.000 1.054 113 S CB -0.806 62.399 63.200 0.008 0.000 0.967 113 S HN 0.478 nan 8.310 nan 0.000 0.499 114 L N 5.693 126.934 121.223 0.030 0.000 2.305 114 L HA 0.485 4.825 4.340 0.000 0.000 0.281 114 L C -0.001 176.887 176.870 0.031 0.000 1.085 114 L CA -0.424 54.438 54.840 0.037 0.000 0.813 114 L CB 0.721 42.806 42.059 0.043 0.000 1.157 114 L HN 0.746 nan 8.230 nan 0.000 0.436 115 D N -0.508 119.912 120.400 0.034 0.000 2.895 115 D HA 0.202 4.842 4.640 0.000 0.000 0.320 115 D C 0.660 176.980 176.300 0.034 0.000 1.249 115 D CA -0.162 53.855 54.000 0.029 0.000 0.997 115 D CB 0.606 41.419 40.800 0.021 0.000 1.430 115 D HN 0.291 nan 8.370 nan 0.000 0.558 116 S N -0.703 115.015 115.700 0.029 0.000 2.399 116 S HA -0.165 4.305 4.470 0.000 0.000 0.231 116 S C 1.543 176.163 174.600 0.033 0.000 1.022 116 S CA 0.684 58.904 58.200 0.032 0.000 0.983 116 S CB -0.498 62.717 63.200 0.025 0.000 0.803 116 S HN 0.448 nan 8.310 nan 0.000 0.480 117 R N 0.260 120.777 120.500 0.029 0.000 2.240 117 R HA 0.274 4.615 4.340 0.000 0.000 0.203 117 R C -0.460 175.860 176.300 0.034 0.000 1.011 117 R CA 0.392 56.509 56.100 0.027 0.000 1.007 117 R CB 0.161 30.475 30.300 0.025 0.000 0.911 117 R HN 0.280 nan 8.270 nan 0.000 0.468 118 V N 1.018 120.958 119.914 0.043 0.000 2.419 118 V HA 0.614 4.734 4.120 0.000 0.000 0.287 118 V C -0.675 175.461 176.094 0.070 0.000 1.017 118 V CA -0.722 61.612 62.300 0.057 0.000 0.844 118 V CB 1.377 33.231 31.823 0.053 0.000 1.011 118 V HN 0.203 nan 8.190 nan 0.000 0.429 119 A N 3.527 126.405 122.820 0.097 0.000 2.587 119 A HA 0.939 5.260 4.320 0.000 0.000 0.293 119 A C -0.138 177.543 177.584 0.162 0.000 1.087 119 A CA -0.368 51.738 52.037 0.114 0.000 0.692 119 A CB 2.036 21.103 19.000 0.112 0.000 1.291 119 A HN 0.942 nan 8.150 nan 0.000 0.407 120 S N 0.010 115.787 115.700 0.128 0.000 2.652 120 S HA 0.703 5.173 4.470 0.000 0.000 0.270 120 S C -0.261 174.388 174.600 0.082 0.000 1.243 120 S CA -0.316 57.956 58.200 0.120 0.000 0.999 120 S CB 1.028 64.278 63.200 0.084 0.000 0.973 120 S HN 1.280 nan 8.310 nan 0.000 0.544 121 I N 1.107 121.677 120.570 0.000 0.000 2.474 121 I HA 0.464 4.634 4.170 0.000 0.000 0.294 121 I C -0.168 175.888 176.117 -0.103 0.000 1.005 121 I CA -0.202 60.992 61.300 -0.176 0.000 1.113 121 I CB 1.937 39.594 38.000 -0.570 0.000 1.289 121 I HN 0.795 nan 8.210 nan 0.000 0.436 122 S N 6.534 122.176 115.700 -0.097 0.000 2.576 122 S HA 0.458 4.929 4.470 0.000 0.000 0.276 122 S C -0.060 174.509 174.600 -0.053 0.000 1.339 122 S CA -0.510 57.657 58.200 -0.055 0.000 1.039 122 S CB 0.388 63.563 63.200 -0.043 0.000 0.902 122 S HN 0.477 nan 8.310 nan 0.000 0.516 123 L N 3.995 125.204 121.223 -0.023 0.000 2.418 123 L HA 0.373 4.713 4.340 0.000 0.000 0.265 123 L C -1.778 175.088 176.870 -0.006 0.000 1.143 123 L CA -2.012 52.826 54.840 -0.003 0.000 0.809 123 L CB 0.306 42.374 42.059 0.016 0.000 1.124 123 L HN 0.396 nan 8.230 nan 0.000 0.456 124 P HA 0.111 nan 4.420 nan 0.000 0.274 124 P C -0.650 176.649 177.300 -0.001 0.000 1.231 124 P CA -0.328 62.769 63.100 -0.005 0.000 0.790 124 P CB 0.901 32.600 31.700 -0.002 0.000 0.951 128 c N 2.028 120.601 118.600 -0.045 0.000 2.656 128 c HA 0.789 5.359 4.570 0.000 0.000 0.391 128 c C 1.472 175.502 174.090 -0.101 0.000 1.300 128 c CA 0.338 56.623 56.329 -0.073 0.000 2.302 128 c CB -0.209 42.260 42.510 -0.068 0.000 2.655 128 c HN 1.122 nan 8.230 nan 0.000 0.656 129 A N 2.355 125.079 122.820 -0.160 0.000 2.293 129 A HA 0.661 4.981 4.320 0.000 0.000 0.302 129 A C 0.378 177.857 177.584 -0.174 0.000 1.119 129 A CA -0.185 51.749 52.037 -0.171 0.000 0.823 129 A CB 0.398 19.263 19.000 -0.224 0.000 1.097 129 A HN 1.074 nan 8.150 nan 0.000 0.491 133 G N 0.615 109.374 108.800 -0.067 0.000 2.234 133 G HA2 -0.093 3.867 3.960 0.000 0.000 0.235 133 G HA3 -0.093 3.867 3.960 0.000 0.000 0.235 133 G C 0.511 175.374 174.900 -0.061 0.000 0.997 133 G CA 0.543 45.608 45.100 -0.058 0.000 0.623 133 G HN 1.737 nan 8.290 nan 0.000 0.514 134 T N 3.377 117.885 114.554 -0.077 0.000 2.853 134 T HA 0.407 4.757 4.350 0.000 0.000 0.298 134 T C 0.335 174.993 174.700 -0.070 0.000 0.978 134 T CA 0.221 62.276 62.100 -0.075 0.000 1.152 134 T CB 1.147 69.954 68.868 -0.101 0.000 0.914 134 T HN 0.270 nan 8.240 nan 0.000 0.539 135 Q N 1.957 121.731 119.800 -0.043 0.000 2.304 135 Q HA 0.330 4.670 4.340 0.000 0.000 0.260 135 Q C -0.341 175.646 176.000 -0.023 0.000 0.965 135 Q CA -0.033 55.755 55.803 -0.024 0.000 0.898 135 Q CB 0.919 29.661 28.738 0.007 0.000 1.196 135 Q HN 0.745 nan 8.270 nan 0.000 0.402 136 c N 1.930 120.519 118.600 -0.019 0.000 3.044 136 c HA 0.628 5.198 4.570 0.000 0.000 0.315 136 c C -0.531 173.570 174.090 0.018 0.000 1.320 136 c CA -0.921 55.399 56.329 -0.015 0.000 1.582 136 c CB 1.448 43.929 42.510 -0.049 0.000 2.039 136 c HN 0.761 nan 8.230 nan 0.000 0.466 137 L N 2.211 123.452 121.223 0.030 0.000 2.298 137 L HA 0.709 5.049 4.340 0.000 0.000 0.284 137 L C -0.843 176.044 176.870 0.028 0.000 1.013 137 L CA -0.000 54.870 54.840 0.052 0.000 0.824 137 L CB 0.293 42.405 42.059 0.088 0.000 1.221 137 L HN 0.571 nan 8.230 nan 0.000 0.418 138 I N 4.391 124.960 120.570 -0.002 0.000 2.404 138 I HA 0.614 4.784 4.170 0.000 0.000 0.293 138 I C -0.173 175.909 176.117 -0.057 0.000 0.992 138 I CA -0.345 60.947 61.300 -0.014 0.000 1.149 138 I CB 1.879 39.872 38.000 -0.012 0.000 1.315 138 I HN 0.753 nan 8.210 nan 0.000 0.446 139 S N 3.455 119.115 115.700 -0.068 0.000 2.618 139 S HA 1.016 5.486 4.470 0.000 0.000 0.277 139 S C -0.495 173.990 174.600 -0.192 0.000 1.138 139 S CA -0.716 57.372 58.200 -0.187 0.000 0.844 139 S CB 2.565 65.605 63.200 -0.266 0.000 1.127 139 S HN 1.114 nan 8.310 nan 0.000 0.474 140 G N -0.510 108.082 108.800 -0.347 0.000 2.321 140 G HA2 0.365 4.325 3.960 0.000 0.000 0.298 140 G HA3 0.365 4.325 3.960 0.000 0.000 0.298 140 G C -1.470 173.202 174.900 -0.380 0.000 1.385 140 G CA -0.814 44.107 45.100 -0.298 0.000 0.856 140 G HN 0.645 nan 8.290 nan 0.000 0.584 141 W N 1.297 122.560 121.300 -0.062 0.000 3.015 141 W HA 0.412 5.072 4.660 0.000 0.000 0.429 141 W C 1.023 177.564 176.519 0.036 0.000 0.976 141 W CA -0.119 57.143 57.345 -0.139 0.000 2.086 141 W CB 0.870 30.035 29.460 -0.492 0.000 1.125 141 W HN 0.814 nan 8.180 nan 0.000 0.721 142 G N 1.099 110.064 108.800 0.274 0.000 2.621 142 G HA2 -0.054 3.907 3.960 0.000 0.000 0.271 142 G HA3 -0.054 3.907 3.960 0.000 0.000 0.271 142 G C 0.058 175.065 174.900 0.177 0.000 1.236 142 G CA -0.442 44.857 45.100 0.332 0.000 0.958 142 G HN -0.056 nan 8.290 nan 0.000 0.512 143 N N -0.666 118.056 118.700 0.037 0.000 2.356 143 N HA -0.026 4.714 4.740 0.000 0.000 0.252 143 N C 1.489 176.905 175.510 -0.157 0.000 1.241 143 N CA 0.808 53.643 53.050 -0.359 0.000 0.861 143 N CB 0.905 39.203 38.487 -0.314 0.000 1.075 143 N HN 0.483 nan 8.380 nan 0.000 0.461 144 T N -1.341 113.107 114.554 -0.177 0.000 3.069 144 T HA 0.188 4.539 4.350 0.000 0.000 0.252 144 T C 0.134 174.791 174.700 -0.071 0.000 1.053 144 T CA -0.221 61.827 62.100 -0.086 0.000 0.964 144 T CB 0.056 68.887 68.868 -0.062 0.000 1.005 144 T HN 0.191 nan 8.240 nan 0.000 0.532 145 K N 1.362 121.705 120.400 -0.096 0.000 2.270 145 K HA 0.567 4.887 4.320 0.000 0.000 0.255 145 K C 1.262 177.839 176.600 -0.037 0.000 0.936 145 K CA -0.146 56.105 56.287 -0.060 0.000 0.809 145 K CB 1.635 34.095 32.500 -0.067 0.000 1.131 145 K HN 0.364 nan 8.250 nan 0.000 0.427 146 S N -0.339 115.352 115.700 -0.014 0.000 2.436 146 S HA 0.017 4.488 4.470 0.000 0.000 0.228 146 S C 0.920 175.524 174.600 0.005 0.000 1.014 146 S CA 0.497 58.699 58.200 0.003 0.000 0.950 146 S CB 0.184 63.391 63.200 0.011 0.000 0.784 146 S HN 0.442 nan 8.310 nan 0.000 0.504 147 S N 0.046 115.745 115.700 -0.002 0.000 2.756 147 S HA 0.636 5.106 4.470 0.000 0.000 0.303 147 S C -0.068 174.528 174.600 -0.006 0.000 1.135 147 S CA 0.194 58.395 58.200 0.002 0.000 1.066 147 S CB 0.564 63.768 63.200 0.006 0.000 1.008 147 S HN 1.392 nan 8.310 nan 0.000 0.482 148 G N 2.594 111.392 108.800 -0.003 0.000 2.483 148 G HA2 0.140 4.100 3.960 0.000 0.000 0.521 148 G HA3 0.140 4.100 3.960 0.000 0.000 0.521 148 G C -0.546 174.335 174.900 -0.031 0.000 1.278 148 G CA -0.227 44.868 45.100 -0.008 0.000 0.965 148 G HN 1.696 nan 8.290 nan 0.000 0.504 149 T N -3.058 111.473 114.554 -0.038 0.000 2.921 149 T HA 0.794 5.145 4.350 0.000 0.000 0.297 149 T C -0.491 174.130 174.700 -0.132 0.000 1.013 149 T CA 0.267 62.306 62.100 -0.102 0.000 0.990 149 T CB 1.866 70.762 68.868 0.047 0.000 1.023 149 T HN 2.125 nan 8.240 nan 0.000 0.447 150 S N 2.273 117.775 115.700 -0.331 0.000 2.653 150 S HA 0.502 4.972 4.470 0.000 0.000 0.268 150 S C -1.865 172.526 174.600 -0.349 0.000 1.153 150 S CA -0.749 57.332 58.200 -0.199 0.000 1.036 150 S CB 0.398 63.539 63.200 -0.097 0.000 1.103 150 S HN 0.643 nan 8.310 nan 0.000 0.466 151 Y N 4.847 125.181 120.300 0.056 0.000 2.328 151 Y HA 0.508 5.058 4.550 0.000 0.000 0.337 151 Y C -1.551 174.390 175.900 0.069 0.000 1.008 151 Y CA -1.663 56.480 58.100 0.072 0.000 1.129 151 Y CB 0.954 39.465 38.460 0.085 0.000 1.185 151 Y HN 0.485 nan 8.280 nan 0.000 0.476 152 P HA 0.116 nan 4.420 nan 0.000 0.274 152 P C -0.422 176.997 177.300 0.199 0.000 1.237 152 P CA -0.197 62.996 63.100 0.155 0.000 0.793 152 P CB 1.798 33.565 31.700 0.113 0.000 0.977 153 D N -0.336 120.157 120.400 0.154 0.000 2.197 153 D HA -0.008 4.632 4.640 0.000 0.000 0.212 153 D C 0.870 177.311 176.300 0.236 0.000 0.963 153 D CA 1.015 55.098 54.000 0.138 0.000 0.864 153 D CB -0.092 40.762 40.800 0.089 0.000 1.009 153 D HN 0.297 nan 8.370 nan 0.000 0.479 154 V N -0.153 119.891 119.914 0.217 0.000 2.997 154 V HA 0.369 4.489 4.120 0.000 0.000 0.311 154 V C 0.179 176.348 176.094 0.124 0.000 1.066 154 V CA -1.212 61.232 62.300 0.239 0.000 1.039 154 V CB 1.440 33.328 31.823 0.108 0.000 1.081 154 V HN -0.083 nan 8.190 nan 0.000 0.467 155 L N 3.215 124.399 121.223 -0.066 0.000 2.455 155 L HA 0.366 4.706 4.340 0.000 0.000 0.272 155 L C 0.245 176.848 176.870 -0.445 0.000 1.174 155 L CA 0.672 55.096 54.840 -0.694 0.000 0.869 155 L CB -0.155 41.461 42.059 -0.738 0.000 1.130 155 L HN 0.745 nan 8.230 nan 0.000 0.474 156 K N 4.058 124.166 120.400 -0.487 0.000 2.156 156 K HA 0.514 4.834 4.320 0.000 0.000 0.254 156 K C -0.950 175.384 176.600 -0.442 0.000 0.950 156 K CA -0.396 55.671 56.287 -0.367 0.000 0.849 156 K CB 1.617 33.973 32.500 -0.239 0.000 1.100 156 K HN 0.617 nan 8.250 nan 0.000 0.434 157 c N 1.642 119.879 118.600 -0.604 0.000 2.779 157 c HA 0.708 5.278 4.570 0.000 0.000 0.314 157 c C -1.007 172.711 174.090 -0.621 0.000 1.231 157 c CA -0.800 55.112 56.329 -0.696 0.000 1.652 157 c CB 1.409 43.308 42.510 -1.019 0.000 2.198 157 c HN 0.755 nan 8.230 nan 0.000 0.483 158 L N 2.769 123.844 121.223 -0.246 0.000 2.543 158 L HA 0.534 4.874 4.340 0.000 0.000 0.265 158 L C -1.307 175.640 176.870 0.129 0.000 0.945 158 L CA -0.193 54.660 54.840 0.021 0.000 0.869 158 L CB 1.285 43.366 42.059 0.037 0.000 1.294 158 L HN 0.465 nan 8.230 nan 0.000 0.405 159 K N 4.007 124.552 120.400 0.242 0.000 2.227 159 K HA 0.882 5.202 4.320 0.000 0.000 0.280 159 K C -0.792 175.949 176.600 0.234 0.000 1.041 159 K CA -0.239 56.167 56.287 0.200 0.000 0.905 159 K CB 1.624 34.243 32.500 0.198 0.000 1.068 159 K HN 0.755 nan 8.250 nan 0.000 0.470 160 A N 4.751 127.644 122.820 0.122 0.000 2.574 160 A HA 0.627 4.947 4.320 0.000 0.000 0.297 160 A C -2.805 174.712 177.584 -0.111 0.000 1.062 160 A CA -1.376 50.669 52.037 0.013 0.000 0.686 160 A CB 1.988 20.998 19.000 0.017 0.000 1.285 160 A HN 0.395 nan 8.150 nan 0.000 0.403 161 P HA 0.491 nan 4.420 nan 0.000 0.286 161 P C -0.554 176.666 177.300 -0.135 0.000 1.261 161 P CA -0.298 62.698 63.100 -0.174 0.000 0.821 161 P CB 1.016 32.595 31.700 -0.202 0.000 1.013 162 I N 2.355 122.866 120.570 -0.097 0.000 2.588 162 I HA 0.113 4.284 4.170 0.000 0.000 0.283 162 I C 0.812 176.906 176.117 -0.038 0.000 1.119 162 I CA -0.209 61.056 61.300 -0.057 0.000 1.419 162 I CB 0.170 38.052 38.000 -0.197 0.000 1.394 162 I HN 0.128 nan 8.210 nan 0.000 0.562 163 L N 4.847 126.091 121.223 0.036 0.000 2.358 163 L HA 0.387 4.728 4.340 0.000 0.000 0.268 163 L C 0.552 177.445 176.870 0.038 0.000 1.032 163 L CA -0.746 54.107 54.840 0.022 0.000 0.805 163 L CB 1.612 43.692 42.059 0.035 0.000 1.253 163 L HN 0.652 nan 8.230 nan 0.000 0.452 164 S N -1.118 114.595 115.700 0.021 0.000 2.579 164 S HA 0.022 4.492 4.470 0.000 0.000 0.275 164 S C 0.461 175.092 174.600 0.052 0.000 1.345 164 S CA -0.596 57.618 58.200 0.024 0.000 1.031 164 S CB 0.907 64.115 63.200 0.013 0.000 0.892 164 S HN 0.584 nan 8.310 nan 0.000 0.529 165 D N 1.590 122.021 120.400 0.052 0.000 2.178 165 D HA -0.093 4.547 4.640 0.000 0.000 0.201 165 D C 2.287 178.624 176.300 0.062 0.000 0.980 165 D CA 1.726 55.768 54.000 0.071 0.000 0.842 165 D CB -0.584 40.253 40.800 0.062 0.000 0.948 165 D HN 0.753 nan 8.370 nan 0.000 0.472 166 S N 0.455 116.181 115.700 0.043 0.000 2.368 166 S HA -0.177 4.293 4.470 0.000 0.000 0.225 166 S C 2.143 176.765 174.600 0.036 0.000 1.030 166 S CA 1.683 59.904 58.200 0.036 0.000 0.999 166 S CB -0.530 62.684 63.200 0.023 0.000 0.844 166 S HN 0.281 nan 8.310 nan 0.000 0.459 167 S N 0.557 116.277 115.700 0.034 0.000 2.387 167 S HA -0.095 4.375 4.470 0.000 0.000 0.226 167 S C 2.130 176.754 174.600 0.040 0.000 1.026 167 S CA 0.773 58.988 58.200 0.026 0.000 0.972 167 S CB -1.288 61.923 63.200 0.019 0.000 0.814 167 S HN 0.676 nan 8.310 nan 0.000 0.477 168 c N 2.081 120.725 118.600 0.074 0.000 2.429 168 c HA 0.084 4.655 4.570 0.000 0.000 0.277 168 c C 2.735 176.916 174.090 0.153 0.000 1.262 168 c CA 1.138 57.542 56.329 0.124 0.000 1.733 168 c CB -1.214 41.377 42.510 0.135 0.000 2.010 168 c HN 0.659 nan 8.230 nan 0.000 0.483 169 K N 0.377 120.847 120.400 0.117 0.000 2.148 169 K HA -0.077 4.244 4.320 0.000 0.000 0.204 169 K C 2.218 178.868 176.600 0.083 0.000 1.050 169 K CA 1.616 57.974 56.287 0.119 0.000 0.942 169 K CB -0.199 32.355 32.500 0.089 0.000 0.724 169 K HN 0.434 nan 8.250 nan 0.000 0.446 170 S N 0.943 116.669 115.700 0.042 0.000 2.383 170 S HA -0.108 4.362 4.470 0.000 0.000 0.227 170 S C 2.095 176.670 174.600 -0.042 0.000 1.026 170 S CA 1.158 59.361 58.200 0.006 0.000 0.981 170 S CB -0.100 63.099 63.200 -0.002 0.000 0.818 170 S HN 0.421 nan 8.310 nan 0.000 0.472 171 A N 0.074 122.840 122.820 -0.090 0.000 1.929 171 A HA 0.061 4.381 4.320 0.000 0.000 0.216 171 A C 0.408 177.694 177.584 -0.497 0.000 1.176 171 A CA 0.886 52.729 52.037 -0.323 0.000 0.628 171 A CB -0.289 18.465 19.000 -0.410 0.000 0.816 171 A HN 0.560 nan 8.150 nan 0.000 0.444 172 Y N -0.615 119.720 120.300 0.059 0.000 2.662 172 Y HA 0.340 4.891 4.550 0.000 0.000 0.358 172 Y C -2.753 173.212 175.900 0.108 0.000 1.041 172 Y CA -2.700 55.471 58.100 0.117 0.000 1.184 172 Y CB 0.618 39.197 38.460 0.198 0.000 1.114 172 Y HN 0.089 nan 8.280 nan 0.000 0.650 173 P HA 0.041 nan 4.420 nan 0.000 0.263 173 P C 0.944 178.315 177.300 0.119 0.000 1.195 173 P CA 1.350 64.518 63.100 0.114 0.000 0.762 173 P CB 0.690 32.430 31.700 0.067 0.000 0.799 174 G N 3.158 112.017 108.800 0.099 0.000 2.168 174 G HA2 -0.318 3.642 3.960 0.000 0.000 0.257 174 G HA3 -0.318 3.642 3.960 0.000 0.000 0.257 174 G C 0.620 175.569 174.900 0.081 0.000 0.997 174 G CA 0.369 45.514 45.100 0.074 0.000 0.708 174 G HN 0.595 nan 8.290 nan 0.000 0.520 175 Q N -1.232 118.654 119.800 0.143 0.000 2.245 175 Q HA 0.329 4.669 4.340 0.000 0.000 0.250 175 Q C 0.754 176.882 176.000 0.213 0.000 0.830 175 Q CA -0.212 55.682 55.803 0.151 0.000 0.950 175 Q CB 1.062 29.945 28.738 0.241 0.000 1.124 175 Q HN 0.494 nan 8.270 nan 0.000 0.502 176 I N 2.889 123.589 120.570 0.217 0.000 2.337 176 I HA 0.133 4.303 4.170 0.000 0.000 0.291 176 I C 0.862 177.059 176.117 0.133 0.000 1.046 176 I CA 0.180 61.599 61.300 0.197 0.000 1.324 176 I CB 0.471 38.576 38.000 0.176 0.000 1.409 176 I HN 0.096 nan 8.210 nan 0.000 0.494 177 T N 1.588 116.218 114.554 0.127 0.000 2.884 177 T HA 0.237 4.587 4.350 0.000 0.000 0.277 177 T C 1.270 176.024 174.700 0.089 0.000 0.976 177 T CA -0.166 61.986 62.100 0.087 0.000 0.956 177 T CB 1.187 70.097 68.868 0.070 0.000 1.113 177 T HN 0.581 nan 8.240 nan 0.000 0.554 178 S N 0.211 115.948 115.700 0.061 0.000 2.507 178 S HA -0.062 4.408 4.470 0.000 0.000 0.235 178 S C 1.016 175.658 174.600 0.071 0.000 0.988 178 S CA 0.264 58.496 58.200 0.053 0.000 0.944 178 S CB -0.628 62.582 63.200 0.016 0.000 0.762 178 S HN 0.714 nan 8.310 nan 0.000 0.526 179 N N 0.831 119.588 118.700 0.095 0.000 2.251 179 N HA 0.375 5.116 4.740 0.000 0.000 0.217 179 N C -0.466 175.173 175.510 0.214 0.000 1.124 179 N CA 0.220 53.364 53.050 0.157 0.000 0.843 179 N CB 0.321 38.921 38.487 0.187 0.000 1.024 179 N HN 0.524 nan 8.380 nan 0.000 0.501 180 M N 0.368 120.080 119.600 0.186 0.000 2.572 180 M HA 0.488 4.968 4.480 0.000 0.000 0.299 180 M C -1.297 175.128 176.300 0.209 0.000 1.205 180 M CA -1.047 54.339 55.300 0.143 0.000 0.876 180 M CB 2.575 35.245 32.600 0.117 0.000 1.728 180 M HN -0.035 nan 8.290 nan 0.000 0.458 181 F N -0.855 119.141 119.950 0.076 0.000 2.619 181 F HA 0.794 5.321 4.527 0.000 0.000 0.308 181 F C -1.517 174.335 175.800 0.087 0.000 1.097 181 F CA -1.241 56.799 58.000 0.067 0.000 0.953 181 F CB 0.695 39.731 39.000 0.061 0.000 1.287 181 F HN 0.504 nan 8.300 nan 0.000 0.446 182 c N 2.367 121.127 118.600 0.267 0.000 2.364 182 c HA 0.935 5.505 4.570 0.000 0.000 0.356 182 c C 0.134 174.418 174.090 0.324 0.000 1.201 182 c CA 0.087 56.527 56.329 0.185 0.000 2.227 182 c CB 0.642 43.231 42.510 0.131 0.000 2.387 182 c HN 1.091 nan 8.230 nan 0.000 0.546 183 A N 2.120 125.102 122.820 0.270 0.000 2.547 183 A HA 0.603 4.923 4.320 0.000 0.000 0.279 183 A C -1.501 176.138 177.584 0.092 0.000 1.088 183 A CA -0.379 51.745 52.037 0.146 0.000 0.796 183 A CB 0.232 19.251 19.000 0.031 0.000 1.308 183 A HN 0.770 nan 8.150 nan 0.000 0.415 184 Y N 2.819 123.151 120.300 0.053 0.000 2.350 184 Y HA 0.310 4.860 4.550 0.000 0.000 0.340 184 Y C 1.400 177.317 175.900 0.028 0.000 1.006 184 Y CA -0.416 57.706 58.100 0.036 0.000 1.166 184 Y CB 1.182 39.661 38.460 0.031 0.000 1.168 184 Y HN 0.654 nan 8.280 nan 0.000 0.502 185 L N 2.106 123.407 121.223 0.129 0.000 2.265 185 L HA -0.194 4.146 4.340 0.000 0.000 0.215 185 L C 2.052 178.966 176.870 0.073 0.000 1.117 185 L CA 1.464 56.348 54.840 0.073 0.000 0.782 185 L CB -0.235 41.847 42.059 0.038 0.000 0.914 185 L HN 0.761 nan 8.230 nan 0.000 0.441 186 E N 0.753 121.014 120.200 0.101 0.000 2.427 186 E HA 0.076 4.426 4.350 0.000 0.000 0.196 186 E C 0.781 177.414 176.600 0.054 0.000 1.028 186 E CA 0.506 56.944 56.400 0.063 0.000 0.864 186 E CB 0.024 29.756 29.700 0.053 0.000 0.813 186 E HN 0.270 nan 8.360 nan 0.000 0.514 187 G N 1.658 110.507 108.800 0.082 0.000 3.405 187 G HA2 -0.205 3.756 3.960 0.000 0.000 0.676 187 G HA3 -0.205 3.756 3.960 0.000 0.000 0.676 187 G C -0.772 174.157 174.900 0.049 0.000 1.039 187 G CA -0.260 44.880 45.100 0.066 0.000 0.855 187 G HN 0.245 nan 8.290 nan 0.000 0.443 188 K N 0.459 120.904 120.400 0.074 0.000 6.806 188 K HA 0.013 4.333 4.320 0.000 0.000 0.764 188 K C -0.557 176.144 176.600 0.167 0.000 2.469 188 K CA 1.299 57.654 56.287 0.114 0.000 1.793 188 K CB -0.220 32.360 32.500 0.132 0.000 2.301 188 K HN 1.086 nan 8.250 nan 0.000 0.246 189 D N -0.056 120.420 120.400 0.127 0.000 2.764 189 D HA 0.258 4.898 4.640 0.000 0.000 0.293 189 D C -1.176 175.190 176.300 0.111 0.000 1.287 189 D CA 0.139 54.219 54.000 0.134 0.000 0.768 189 D CB 1.320 42.182 40.800 0.104 0.000 1.288 189 D HN 0.333 nan 8.370 nan 0.000 0.426 190 S N -0.416 115.363 115.700 0.132 0.000 2.646 190 S HA 0.777 5.247 4.470 0.000 0.000 0.276 190 S C 0.026 174.669 174.600 0.071 0.000 1.222 190 S CA -0.503 57.765 58.200 0.113 0.000 1.014 190 S CB 1.546 64.850 63.200 0.173 0.000 0.991 190 S HN 0.670 nan 8.310 nan 0.000 0.533 191 c N 0.321 118.970 118.600 0.081 0.000 3.335 191 c HA 0.540 5.110 4.570 0.000 0.000 0.356 191 c C -1.190 172.982 174.090 0.138 0.000 1.570 191 c CA -0.528 55.851 56.329 0.084 0.000 1.271 191 c CB 1.077 43.620 42.510 0.054 0.000 1.873 191 c HN 1.007 nan 8.230 nan 0.000 0.439 192 Q N 0.819 120.716 119.800 0.162 0.000 2.320 192 Q HA 0.395 4.735 4.340 0.000 0.000 0.311 192 Q C 0.948 177.157 176.000 0.347 0.000 1.083 192 Q CA 2.133 58.079 55.803 0.239 0.000 1.001 192 Q CB 0.009 28.898 28.738 0.252 0.000 1.074 192 Q HN 1.454 nan 8.270 nan 0.000 0.379 193 G N 2.678 111.668 108.800 0.317 0.000 2.218 193 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 193 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 193 G C 0.473 175.602 174.900 0.381 0.000 0.994 193 G CA 0.085 45.419 45.100 0.390 0.000 0.637 193 G HN 0.604 nan 8.290 nan 0.000 0.505 194 D N 0.909 121.465 120.400 0.261 0.000 2.346 194 D HA 0.218 4.858 4.640 0.000 0.000 0.206 194 D C 1.397 177.788 176.300 0.153 0.000 1.001 194 D CA 0.629 54.749 54.000 0.201 0.000 0.871 194 D CB 0.169 41.059 40.800 0.149 0.000 0.943 194 D HN 0.317 nan 8.370 nan 0.000 0.518 195 S N -0.514 115.275 115.700 0.148 0.000 2.561 195 S HA 0.246 4.716 4.470 0.000 0.000 0.294 195 S C 1.565 176.164 174.600 -0.001 0.000 1.294 195 S CA 1.021 59.290 58.200 0.114 0.000 1.055 195 S CB 0.738 64.077 63.200 0.231 0.000 0.819 195 S HN 0.496 nan 8.310 nan 0.000 0.503 196 G N 2.217 111.004 108.800 -0.021 0.000 2.253 196 G HA2 -0.213 3.747 3.960 0.000 0.000 0.251 196 G HA3 -0.213 3.747 3.960 0.000 0.000 0.251 196 G C 0.486 175.406 174.900 0.034 0.000 0.998 196 G CA 0.128 45.201 45.100 -0.046 0.000 0.621 196 G HN 1.153 nan 8.290 nan 0.000 0.524 197 G N 1.084 109.929 108.800 0.075 0.000 2.684 197 G HA2 0.546 4.506 3.960 0.000 0.000 0.255 197 G HA3 0.546 4.506 3.960 0.000 0.000 0.255 197 G C -1.720 173.257 174.900 0.129 0.000 1.219 197 G CA -0.040 45.124 45.100 0.106 0.000 0.901 197 G HN 0.417 nan 8.290 nan 0.000 0.548 198 P HA 0.329 nan 4.420 nan 0.000 0.281 198 P C -0.876 176.490 177.300 0.110 0.000 1.249 198 P CA -0.399 62.796 63.100 0.159 0.000 0.810 198 P CB 1.906 33.784 31.700 0.298 0.000 1.008 199 V N 3.303 123.262 119.914 0.074 0.000 2.385 199 V HA 0.164 4.284 4.120 0.000 0.000 0.277 199 V C 0.124 176.232 176.094 0.023 0.000 1.012 199 V CA -0.618 61.683 62.300 0.002 0.000 0.832 199 V CB 1.756 33.539 31.823 -0.067 0.000 1.028 199 V HN 0.272 nan 8.190 nan 0.000 0.436 200 V N 3.836 123.761 119.914 0.018 0.000 2.435 200 V HA 0.478 4.599 4.120 0.000 0.000 0.290 200 V C -0.146 175.935 176.094 -0.022 0.000 1.030 200 V CA -0.296 61.988 62.300 -0.026 0.000 0.881 200 V CB 1.691 33.483 31.823 -0.050 0.000 0.983 200 V HN 0.943 nan 8.190 nan 0.000 0.445 201 c N 2.830 121.403 118.600 -0.045 0.000 2.346 201 c HA 0.527 5.097 4.570 0.000 0.000 0.326 201 c C 0.835 174.898 174.090 -0.044 0.000 1.224 201 c CA -0.836 55.466 56.329 -0.046 0.000 1.408 201 c CB 0.329 42.793 42.510 -0.076 0.000 2.089 201 c HN 1.014 nan 8.230 nan 0.000 0.456 202 S N 1.465 117.149 115.700 -0.028 0.000 3.614 202 S HA -0.115 4.355 4.470 0.000 0.000 0.360 202 S C 1.243 175.825 174.600 -0.030 0.000 1.023 202 S CA 1.613 59.798 58.200 -0.024 0.000 1.114 202 S CB -1.452 61.731 63.200 -0.030 0.000 0.907 202 S HN 2.427 nan 8.310 nan 0.000 0.470 203 G N -0.719 108.061 108.800 -0.034 0.000 2.168 203 G HA2 -0.338 3.622 3.960 0.000 0.000 0.263 203 G HA3 -0.338 3.622 3.960 0.000 0.000 0.263 203 G C 0.041 174.886 174.900 -0.092 0.000 0.977 203 G CA 0.977 46.045 45.100 -0.055 0.000 0.659 203 G HN 0.587 nan 8.290 nan 0.000 0.533 210 Q N 2.052 121.872 119.800 0.033 0.000 2.376 210 Q HA 0.484 4.824 4.340 0.000 0.000 0.206 210 Q C 0.657 176.819 176.000 0.269 0.000 0.921 210 Q CA 0.875 56.719 55.803 0.068 0.000 0.911 210 Q CB 1.516 30.213 28.738 -0.068 0.000 1.032 210 Q HN 0.752 nan 8.270 nan 0.000 0.510 211 G N 0.055 109.027 108.800 0.286 0.000 2.695 211 G HA2 0.667 4.627 3.960 0.000 0.000 0.290 211 G HA3 0.667 4.627 3.960 0.000 0.000 0.290 211 G C -1.384 173.636 174.900 0.200 0.000 1.410 211 G CA -0.608 44.706 45.100 0.357 0.000 0.844 211 G HN 0.020 nan 8.290 nan 0.000 0.478 212 I N 0.706 121.389 120.570 0.188 0.000 2.466 212 I HA 0.259 4.429 4.170 0.000 0.000 0.289 212 I C 0.017 176.265 176.117 0.218 0.000 1.026 212 I CA -1.066 60.330 61.300 0.159 0.000 1.078 212 I CB 2.336 40.387 38.000 0.086 0.000 1.249 212 I HN 0.145 nan 8.210 nan 0.000 0.429 213 V N 5.133 125.193 119.914 0.244 0.000 2.509 213 V HA -0.037 4.083 4.120 0.000 0.000 0.297 213 V C 0.821 176.940 176.094 0.041 0.000 1.014 213 V CA 0.840 63.237 62.300 0.162 0.000 1.127 213 V CB 0.801 32.729 31.823 0.174 0.000 0.925 213 V HN 0.983 nan 8.190 nan 0.000 0.480 214 S N 4.983 120.601 115.700 -0.136 0.000 3.393 214 S HA 0.378 4.848 4.470 0.000 0.000 0.209 214 S C -0.076 174.604 174.600 0.133 0.000 0.897 214 S CA 0.066 58.332 58.200 0.109 0.000 0.825 214 S CB 0.553 63.818 63.200 0.108 0.000 0.898 214 S HN 0.881 nan 8.310 nan 0.000 0.615 215 W N 0.030 121.155 121.300 -0.291 0.000 2.923 215 W HA 0.642 5.302 4.660 0.000 0.000 0.373 215 W C -0.517 175.812 176.519 -0.317 0.000 1.205 215 W CA -0.455 56.726 57.345 -0.273 0.000 1.180 215 W CB 0.340 29.640 29.460 -0.267 0.000 1.477 215 W HN 0.670 nan 8.180 nan 0.000 0.581 216 G N 0.232 109.056 108.800 0.040 0.000 2.368 216 G HA2 0.398 4.358 3.960 0.000 0.000 0.293 216 G HA3 0.398 4.358 3.960 0.000 0.000 0.293 216 G C -1.814 173.213 174.900 0.213 0.000 1.467 216 G CA -0.190 44.825 45.100 -0.141 0.000 0.804 216 G HN 0.695 nan 8.290 nan 0.000 0.535 220 c N 0.906 119.542 118.600 0.060 0.000 3.370 220 c HA 0.800 5.370 4.570 0.000 0.000 0.190 220 c C -0.515 173.605 174.090 0.050 0.000 1.647 220 c CA -0.668 55.693 56.329 0.052 0.000 1.277 220 c CB -0.762 41.773 42.510 0.043 0.000 2.037 220 c HN 0.602 nan 8.230 nan 0.000 0.537 221 Q N 0.406 120.236 119.800 0.051 0.000 2.896 221 Q HA 0.142 4.482 4.340 0.000 0.000 0.241 221 Q C -1.078 174.941 176.000 0.031 0.000 0.999 221 Q CA -0.353 55.472 55.803 0.038 0.000 0.912 221 Q CB 0.987 29.748 28.738 0.039 0.000 2.012 221 Q HN 0.615 nan 8.270 nan 0.000 0.489 222 K N 1.763 122.175 120.400 0.021 0.000 2.489 222 K HA 0.051 4.371 4.320 0.000 0.000 0.278 222 K C 0.131 176.726 176.600 -0.008 0.000 1.000 222 K CA 0.531 56.827 56.287 0.015 0.000 1.012 222 K CB 0.255 32.761 32.500 0.010 0.000 0.903 222 K HN 0.601 nan 8.250 nan 0.000 0.485 223 N N 1.782 120.473 118.700 -0.015 0.000 2.815 223 N HA -0.160 4.581 4.740 0.000 0.000 0.247 223 N C -1.210 174.223 175.510 -0.128 0.000 1.030 223 N CA 1.098 54.112 53.050 -0.059 0.000 0.881 223 N CB -0.520 37.928 38.487 -0.065 0.000 1.134 223 N HN 0.569 nan 8.380 nan 0.000 0.582 224 K N 0.179 120.532 120.400 -0.077 0.000 2.842 224 K HA 0.314 4.635 4.320 0.000 0.000 0.176 224 K C -2.410 174.227 176.600 0.061 0.000 1.080 224 K CA -1.171 55.061 56.287 -0.091 0.000 0.954 224 K CB 1.997 34.487 32.500 -0.017 0.000 1.203 224 K HN 0.149 nan 8.250 nan 0.000 0.611 225 P HA 0.059 nan 4.420 nan 0.000 0.274 225 P C 0.424 177.774 177.300 0.083 0.000 1.246 225 P CA -0.164 62.997 63.100 0.103 0.000 0.795 225 P CB 0.872 32.626 31.700 0.089 0.000 1.006 226 G N 0.270 109.087 108.800 0.029 0.000 2.491 226 G HA2 0.381 4.341 3.960 0.000 0.000 0.242 226 G HA3 0.381 4.341 3.960 0.000 0.000 0.242 226 G C -0.447 174.149 174.900 -0.507 0.000 1.266 226 G CA -0.366 44.585 45.100 -0.248 0.000 0.844 226 G HN 0.348 nan 8.290 nan 0.000 0.571 227 V N 1.769 121.054 119.914 -1.048 0.000 2.483 227 V HA 0.516 4.636 4.120 0.000 0.000 0.295 227 V C -0.830 174.518 176.094 -1.243 0.000 1.035 227 V CA -0.534 61.092 62.300 -1.123 0.000 0.896 227 V CB 1.011 31.728 31.823 -1.844 0.000 0.986 227 V HN 0.649 nan 8.190 nan 0.000 0.447 228 Y N 0.400 120.270 120.300 -0.717 0.000 2.545 228 Y HA 0.472 5.022 4.550 0.000 0.000 0.348 228 Y C 0.639 176.222 175.900 -0.529 0.000 1.002 228 Y CA -0.916 56.774 58.100 -0.683 0.000 1.039 228 Y CB 1.941 39.763 38.460 -1.064 0.000 1.271 228 Y HN 0.520 nan 8.280 nan 0.000 0.467 229 T N 2.202 116.713 114.554 -0.071 0.000 2.870 229 T HA 0.079 4.429 4.350 0.000 0.000 0.300 229 T C 0.004 174.837 174.700 0.222 0.000 0.989 229 T CA -0.531 61.611 62.100 0.070 0.000 1.139 229 T CB 0.189 69.086 68.868 0.048 0.000 0.920 229 T HN 0.376 nan 8.240 nan 0.000 0.537 230 K N 3.921 124.547 120.400 0.376 0.000 2.127 230 K HA 0.187 4.507 4.320 0.000 0.000 0.261 230 K C 1.086 177.956 176.600 0.450 0.000 1.129 230 K CA -0.308 56.291 56.287 0.520 0.000 0.993 230 K CB -0.235 32.518 32.500 0.422 0.000 1.410 230 K HN 0.396 nan 8.250 nan 0.000 0.380 231 V N 3.165 123.315 119.914 0.394 0.000 2.469 231 V HA -0.366 3.754 4.120 0.000 0.000 0.251 231 V C 2.317 178.586 176.094 0.291 0.000 1.064 231 V CA 1.936 64.446 62.300 0.349 0.000 1.066 231 V CB -1.034 30.927 31.823 0.229 0.000 0.667 231 V HN 1.001 nan 8.190 nan 0.000 0.461 232 c N 0.354 119.060 118.600 0.177 0.000 2.419 232 c HA -0.076 4.494 4.570 0.000 0.000 0.283 232 c C 2.232 176.353 174.090 0.051 0.000 1.373 232 c CA 0.673 57.055 56.329 0.089 0.000 1.781 232 c CB -1.644 40.882 42.510 0.026 0.000 1.886 232 c HN 0.576 nan 8.230 nan 0.000 0.520 233 N N -0.014 118.693 118.700 0.011 0.000 2.463 233 N HA 0.063 4.803 4.740 0.000 0.000 0.181 233 N C 0.663 175.953 175.510 -0.366 0.000 1.078 233 N CA 0.925 53.843 53.050 -0.221 0.000 0.902 233 N CB -0.347 37.900 38.487 -0.401 0.000 0.970 233 N HN 0.773 nan 8.380 nan 0.000 0.451 234 Y N -1.062 119.310 120.300 0.119 0.000 2.531 234 Y HA 0.260 4.811 4.550 0.000 0.000 0.249 234 Y C 1.785 177.836 175.900 0.251 0.000 1.168 234 Y CA -0.303 57.926 58.100 0.216 0.000 1.226 234 Y CB 0.209 38.819 38.460 0.252 0.000 1.177 234 Y HN -0.218 nan 8.280 nan 0.000 0.527 235 V N -0.600 119.461 119.914 0.245 0.000 2.282 235 V HA -0.340 3.780 4.120 0.000 0.000 0.249 235 V C 2.153 178.327 176.094 0.133 0.000 1.057 235 V CA 2.540 64.938 62.300 0.163 0.000 1.032 235 V CB -0.724 31.152 31.823 0.089 0.000 0.645 235 V HN 0.381 nan 8.190 nan 0.000 0.447 236 S N -1.639 114.139 115.700 0.131 0.000 2.368 236 S HA -0.252 4.218 4.470 0.000 0.000 0.225 236 S C 1.495 176.173 174.600 0.128 0.000 1.030 236 S CA 1.829 60.088 58.200 0.098 0.000 0.999 236 S CB -0.473 62.781 63.200 0.088 0.000 0.844 236 S HN 0.785 nan 8.310 nan 0.000 0.459 237 W N 2.312 123.649 121.300 0.062 0.000 2.358 237 W HA -0.047 4.613 4.660 0.000 0.000 0.303 237 W C 1.656 178.189 176.519 0.023 0.000 1.208 237 W CA 0.989 58.378 57.345 0.072 0.000 1.274 237 W CB -0.455 29.125 29.460 0.201 0.000 1.138 237 W HN 0.184 nan 8.180 nan 0.000 0.515 238 I N 0.920 121.522 120.570 0.053 0.000 2.127 238 I HA -0.368 3.802 4.170 0.000 0.000 0.241 238 I C 2.420 178.310 176.117 -0.378 0.000 1.075 238 I CA 1.901 63.053 61.300 -0.247 0.000 1.334 238 I CB -0.712 37.306 38.000 0.030 0.000 1.040 238 I HN -0.060 nan 8.210 nan 0.000 0.405 239 K N 0.156 120.431 120.400 -0.207 0.000 2.032 239 K HA -0.276 4.044 4.320 0.000 0.000 0.209 239 K C 2.195 178.632 176.600 -0.273 0.000 1.048 239 K CA 1.669 57.827 56.287 -0.215 0.000 0.927 239 K CB -0.235 32.200 32.500 -0.109 0.000 0.712 239 K HN 0.142 nan 8.250 nan 0.000 0.441 240 Q N 0.592 120.243 119.800 -0.247 0.000 2.119 240 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 240 Q C 1.812 177.600 176.000 -0.354 0.000 0.972 240 Q CA 1.954 57.615 55.803 -0.236 0.000 0.847 240 Q CB -0.260 28.389 28.738 -0.149 0.000 0.903 240 Q HN 0.214 nan 8.270 nan 0.000 0.433 241 T N 1.512 115.719 114.554 -0.579 0.000 2.708 241 T HA -0.114 4.236 4.350 0.000 0.000 0.266 241 T C 1.752 176.058 174.700 -0.658 0.000 1.037 241 T CA 1.559 63.254 62.100 -0.675 0.000 1.146 241 T CB -0.441 67.734 68.868 -1.156 0.000 0.865 241 T HN 0.595 nan 8.240 nan 0.000 0.435 242 I N 0.399 120.441 120.570 -0.880 0.000 2.315 242 I HA 0.029 4.199 4.170 0.000 0.000 0.248 242 I C 2.647 178.409 176.117 -0.590 0.000 1.117 242 I CA 1.356 61.886 61.300 -1.283 0.000 1.404 242 I CB -0.669 36.351 38.000 -1.634 0.000 1.071 242 I HN 0.110 nan 8.210 nan 0.000 0.419 243 A N 0.784 123.376 122.820 -0.379 0.000 2.066 243 A HA 0.001 4.321 4.320 0.000 0.000 0.218 243 A C 2.162 179.681 177.584 -0.109 0.000 1.157 243 A CA 1.473 53.401 52.037 -0.182 0.000 0.670 243 A CB -0.518 18.391 19.000 -0.151 0.000 0.804 243 A HN 0.511 nan 8.150 nan 0.000 0.453 244 S N 0.293 115.909 115.700 -0.141 0.000 2.582 244 S HA 0.210 4.680 4.470 0.000 0.000 0.234 244 S C 0.232 174.826 174.600 -0.010 0.000 0.961 244 S CA -0.496 57.661 58.200 -0.071 0.000 0.953 244 S CB -0.195 62.950 63.200 -0.092 0.000 0.800 244 S HN 0.584 nan 8.310 nan 0.000 0.471 245 N N 0.000 118.731 118.700 0.051 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.168 53.050 0.197 0.000 0.885 245 N CB 0.000 38.681 38.487 0.323 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667