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 1mts_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 0.000 176.099 176.117 -0.029 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 16 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 17 V N 4.067 123.978 119.914 -0.005 0.000 2.427 17 V HA 0.681 4.842 4.120 0.068 0.000 0.286 17 V C 1.139 177.232 176.094 -0.002 0.000 1.034 17 V CA 0.501 62.796 62.300 -0.008 0.000 0.893 17 V CB 1.300 33.124 31.823 0.003 0.000 0.982 17 V HN 1.144 nan 8.190 nan 0.000 0.452 18 G N 3.553 112.347 108.800 -0.011 0.000 2.160 18 G HA2 -0.158 3.843 3.960 0.068 0.000 0.251 18 G HA3 -0.158 3.843 3.960 0.068 0.000 0.251 18 G C 0.492 175.398 174.900 0.009 0.000 1.008 18 G CA 0.286 45.379 45.100 -0.013 0.000 0.724 18 G HN 1.289 nan 8.290 nan 0.000 0.514 19 G N -0.729 108.074 108.800 0.004 0.000 2.641 19 G HA2 0.861 4.862 3.960 0.068 0.000 0.239 19 G HA3 0.861 4.862 3.960 0.068 0.000 0.239 19 G C -0.318 174.628 174.900 0.077 0.000 1.402 19 G CA -0.382 44.722 45.100 0.008 0.000 1.046 19 G HN 1.323 nan 8.290 nan 0.000 0.565 20 Y N -3.315 116.963 120.300 -0.035 0.000 2.615 20 Y HA 0.666 5.259 4.550 0.071 0.000 0.341 20 Y C -0.185 175.688 175.900 -0.046 0.000 1.089 20 Y CA -1.390 56.689 58.100 -0.035 0.000 1.049 20 Y CB 0.598 39.040 38.460 -0.029 0.000 1.296 20 Y HN 0.407 nan 8.280 nan 0.000 0.470 21 T N 1.774 116.382 114.554 0.090 0.000 2.817 21 T HA 0.067 4.457 4.350 0.068 0.000 0.295 21 T C 0.858 175.584 174.700 0.043 0.000 0.958 21 T CA -0.183 61.919 62.100 0.002 0.000 1.157 21 T CB 0.177 69.069 68.868 0.041 0.000 0.898 21 T HN 0.919 nan 8.240 nan 0.000 0.536 22 c N 2.731 121.258 118.600 -0.121 0.000 2.413 22 c HA 0.313 4.924 4.570 0.068 0.000 0.276 22 c C 1.696 175.806 174.090 0.033 0.000 1.236 22 c CA 0.498 56.786 56.329 -0.069 0.000 1.735 22 c CB -1.624 40.775 42.510 -0.184 0.000 2.031 22 c HN 1.239 nan 8.230 nan 0.000 0.474 23 G N -0.765 108.037 108.800 0.003 0.000 2.885 23 G HA2 0.430 4.431 3.960 0.068 0.000 0.685 23 G HA3 0.430 4.431 3.960 0.068 0.000 0.685 23 G C -0.464 174.437 174.900 0.002 0.000 1.216 23 G CA -0.476 44.636 45.100 0.020 0.000 0.790 23 G HN 1.081 nan 8.290 nan 0.000 0.631 24 A N 2.490 125.319 122.820 0.015 0.000 2.573 24 A HA 0.435 4.796 4.320 0.068 0.000 0.250 24 A C 1.541 179.131 177.584 0.011 0.000 1.049 24 A CA 1.245 53.295 52.037 0.022 0.000 0.767 24 A CB -0.242 18.777 19.000 0.031 0.000 0.965 24 A HN 2.018 nan 8.150 nan 0.000 0.514 25 N N 0.950 119.654 118.700 0.006 0.000 2.741 25 N HA -0.205 4.576 4.740 0.068 0.000 0.251 25 N C 0.903 176.394 175.510 -0.031 0.000 1.112 25 N CA 1.625 54.670 53.050 -0.008 0.000 0.750 25 N CB -1.810 36.684 38.487 0.011 0.000 1.119 25 N HN 1.079 nan 8.380 nan 0.000 0.561 26 T N -3.707 110.821 114.554 -0.045 0.000 3.113 26 T HA 0.199 4.590 4.350 0.068 0.000 0.256 26 T C 0.863 175.510 174.700 -0.089 0.000 1.131 26 T CA 0.477 62.554 62.100 -0.038 0.000 1.074 26 T CB 0.367 69.229 68.868 -0.011 0.000 0.944 26 T HN 0.051 nan 8.240 nan 0.000 0.516 27 V N 3.552 123.351 119.914 -0.192 0.000 2.320 27 V HA 0.286 4.447 4.120 0.068 0.000 0.257 27 V C -1.530 174.269 176.094 -0.492 0.000 0.996 27 V CA -1.700 60.336 62.300 -0.440 0.000 0.928 27 V CB 1.111 32.642 31.823 -0.486 0.000 1.169 27 V HN 0.167 nan 8.190 nan 0.000 0.475 28 P HA -0.175 nan 4.420 nan 0.000 0.223 28 P C 1.020 178.276 177.300 -0.073 0.000 1.144 28 P CA 1.443 64.475 63.100 -0.113 0.000 0.783 28 P CB 0.075 31.782 31.700 0.011 0.000 0.771 29 Y N -1.427 118.900 120.300 0.046 0.000 2.482 29 Y HA 0.391 4.987 4.550 0.076 0.000 0.270 29 Y C 1.218 177.158 175.900 0.067 0.000 1.152 29 Y CA -1.124 57.009 58.100 0.055 0.000 1.292 29 Y CB -1.335 37.153 38.460 0.046 0.000 1.070 29 Y HN -0.139 nan 8.280 nan 0.000 0.528 30 Q N 2.039 121.697 119.800 -0.237 0.000 2.313 30 Q HA 0.428 4.809 4.340 0.068 0.000 0.266 30 Q C -1.139 174.944 176.000 0.138 0.000 0.989 30 Q CA -0.098 55.680 55.803 -0.041 0.000 0.890 30 Q CB 1.046 29.664 28.738 -0.200 0.000 1.200 30 Q HN 0.241 nan 8.270 nan 0.000 0.396 31 V N 3.096 123.133 119.914 0.206 0.000 2.864 31 V HA 0.596 4.757 4.120 0.068 0.000 0.314 31 V C -0.756 175.490 176.094 0.252 0.000 1.073 31 V CA -0.789 61.625 62.300 0.190 0.000 0.956 31 V CB 2.216 34.103 31.823 0.107 0.000 1.023 31 V HN 0.821 nan 8.190 nan 0.000 0.435 32 S N 3.883 119.635 115.700 0.086 0.000 2.478 32 S HA 0.669 5.180 4.470 0.068 0.000 0.312 32 S C -0.914 173.546 174.600 -0.234 0.000 1.094 32 S CA -0.606 57.571 58.200 -0.039 0.000 1.081 32 S CB 0.531 63.498 63.200 -0.389 0.000 1.007 32 S HN 0.548 nan 8.310 nan 0.000 0.475 33 L N 5.463 126.410 121.223 -0.460 0.000 2.276 33 L HA 0.513 4.894 4.340 0.068 0.000 0.286 33 L C 0.669 177.044 176.870 -0.825 0.000 1.061 33 L CA -0.595 53.831 54.840 -0.689 0.000 0.807 33 L CB 0.827 42.272 42.059 -1.022 0.000 1.177 33 L HN 0.670 nan 8.230 nan 0.000 0.429 38 G N 0.574 109.248 108.800 -0.209 0.000 2.176 38 G HA2 -0.073 3.928 3.960 0.068 0.000 0.232 38 G HA3 -0.073 3.928 3.960 0.068 0.000 0.232 38 G C -0.179 174.784 174.900 0.104 0.000 0.986 38 G CA 0.664 45.749 45.100 -0.026 0.000 0.643 38 G HN 2.098 nan 8.290 nan 0.000 0.522 39 Y N -2.831 117.443 120.300 -0.043 0.000 2.687 39 Y HA 0.657 5.242 4.550 0.059 0.000 0.338 39 Y C -0.577 175.324 175.900 0.000 0.000 1.189 39 Y CA -1.342 56.735 58.100 -0.039 0.000 1.097 39 Y CB 0.084 38.518 38.460 -0.043 0.000 1.342 39 Y HN 0.480 nan 8.280 nan 0.000 0.461 40 H N 2.541 121.577 119.070 -0.055 0.000 2.767 40 H HA 0.373 4.983 4.556 0.089 0.000 0.316 40 H C -0.056 175.293 175.328 0.034 0.000 1.059 40 H CA 0.251 56.199 56.048 -0.167 0.000 1.461 40 H CB 0.592 30.219 29.762 -0.226 0.000 1.475 40 H HN 0.654 nan 8.280 nan 0.000 0.531 41 F N 1.200 120.754 119.950 -0.661 0.000 2.789 41 F HA 0.444 5.013 4.527 0.069 0.000 0.320 41 F C -0.477 175.092 175.800 -0.385 0.000 1.079 41 F CA -0.699 57.091 58.000 -0.350 0.000 1.205 41 F CB 0.059 38.930 39.000 -0.214 0.000 1.046 41 F HN 0.451 nan 8.300 nan 0.000 0.586 42 c N 0.518 118.419 118.600 -1.165 0.000 3.312 42 c HA 0.758 5.369 4.570 0.068 0.000 0.332 42 c C 0.570 174.410 174.090 -0.416 0.000 1.340 42 c CA -0.567 55.406 56.329 -0.593 0.000 1.265 42 c CB 1.172 43.401 42.510 -0.467 0.000 1.563 42 c HN 0.697 nan 8.230 nan 0.000 0.471 43 G N -0.104 108.678 108.800 -0.030 0.000 2.552 43 G HA2 0.842 4.843 3.960 0.068 0.000 0.318 43 G HA3 0.842 4.843 3.960 0.068 0.000 0.318 43 G C -0.326 174.599 174.900 0.042 0.000 1.240 43 G CA 0.152 45.340 45.100 0.147 0.000 1.002 43 G HN 1.457 nan 8.290 nan 0.000 0.493 44 G N -1.801 107.061 108.800 0.103 0.000 2.506 44 G HA2 0.521 4.522 3.960 0.068 0.000 0.292 44 G HA3 0.521 4.522 3.960 0.068 0.000 0.292 44 G C -1.387 173.600 174.900 0.145 0.000 1.425 44 G CA -0.316 44.836 45.100 0.087 0.000 0.788 44 G HN 0.869 nan 8.290 nan 0.000 0.490 45 S N -0.575 115.215 115.700 0.151 0.000 2.532 45 S HA 0.529 5.039 4.470 0.068 0.000 0.299 45 S C -0.780 173.926 174.600 0.176 0.000 1.105 45 S CA -0.501 57.822 58.200 0.205 0.000 1.018 45 S CB 1.713 65.020 63.200 0.179 0.000 1.021 45 S HN 0.747 nan 8.310 nan 0.000 0.483 46 L N 4.925 126.270 121.223 0.202 0.000 2.313 46 L HA 0.449 4.829 4.340 0.068 0.000 0.282 46 L C 0.596 177.556 176.870 0.149 0.000 1.092 46 L CA 0.214 55.156 54.840 0.169 0.000 0.831 46 L CB 0.132 42.288 42.059 0.163 0.000 1.159 46 L HN 0.821 nan 8.230 nan 0.000 0.442 47 I N 1.049 121.703 120.570 0.141 0.000 4.035 47 I HA 0.426 4.637 4.170 0.068 0.000 0.321 47 I C -0.094 176.084 176.117 0.101 0.000 1.289 47 I CA -0.165 61.196 61.300 0.101 0.000 1.236 47 I CB -0.043 38.005 38.000 0.080 0.000 1.076 47 I HN 0.700 nan 8.210 nan 0.000 0.418 48 N N -0.458 118.328 118.700 0.142 0.000 3.179 48 N HA 0.122 4.903 4.740 0.068 0.000 0.250 48 N C 0.416 176.011 175.510 0.141 0.000 1.507 48 N CA -0.113 53.018 53.050 0.135 0.000 0.883 48 N CB 0.600 39.174 38.487 0.145 0.000 1.435 48 N HN -0.091 nan 8.380 nan 0.000 0.532 49 S N -1.688 114.081 115.700 0.115 0.000 2.469 49 S HA -0.180 4.331 4.470 0.068 0.000 0.238 49 S C 0.978 175.616 174.600 0.063 0.000 0.998 49 S CA 1.405 59.655 58.200 0.082 0.000 0.957 49 S CB -0.378 62.859 63.200 0.061 0.000 0.764 49 S HN 0.682 nan 8.310 nan 0.000 0.514 50 Q N -1.232 118.623 119.800 0.092 0.000 2.127 50 Q HA 0.313 4.693 4.340 0.068 0.000 0.222 50 Q C -1.440 174.440 176.000 -0.200 0.000 0.794 50 Q CA -0.421 55.344 55.803 -0.062 0.000 1.010 50 Q CB 0.757 29.424 28.738 -0.118 0.000 1.170 50 Q HN 0.637 nan 8.270 nan 0.000 0.479 51 W N -0.100 121.209 121.300 0.014 0.000 2.883 51 W HA 0.594 5.295 4.660 0.068 0.000 0.335 51 W C -0.915 175.620 176.519 0.027 0.000 1.083 51 W CA -0.653 56.700 57.345 0.013 0.000 1.233 51 W CB 1.608 31.067 29.460 -0.001 0.000 1.412 51 W HN -0.317 nan 8.180 nan 0.000 0.490 52 V N 3.484 123.567 119.914 0.282 0.000 2.680 52 V HA 0.565 4.726 4.120 0.068 0.000 0.309 52 V C -0.896 175.319 176.094 0.202 0.000 1.052 52 V CA -1.191 61.222 62.300 0.189 0.000 0.908 52 V CB 1.882 33.769 31.823 0.107 0.000 1.001 52 V HN 0.316 nan 8.190 nan 0.000 0.431 53 V N 3.868 123.877 119.914 0.158 0.000 2.459 53 V HA 0.870 5.031 4.120 0.068 0.000 0.295 53 V C -0.082 176.072 176.094 0.099 0.000 1.029 53 V CA 0.494 62.878 62.300 0.140 0.000 0.874 53 V CB 1.839 33.738 31.823 0.127 0.000 0.985 53 V HN 1.045 nan 8.190 nan 0.000 0.438 54 S N 4.475 120.219 115.700 0.073 0.000 2.880 54 S HA 0.887 5.398 4.470 0.068 0.000 0.308 54 S C -0.508 174.078 174.600 -0.023 0.000 1.195 54 S CA -0.020 58.192 58.200 0.020 0.000 0.866 54 S CB 1.654 64.851 63.200 -0.005 0.000 1.254 54 S HN 1.506 nan 8.310 nan 0.000 0.571 55 A N 0.586 123.346 122.820 -0.100 0.000 2.310 55 A HA 0.747 5.107 4.320 0.068 0.000 0.299 55 A C 1.131 178.580 177.584 -0.225 0.000 1.147 55 A CA 0.143 52.074 52.037 -0.176 0.000 0.818 55 A CB 0.471 19.281 19.000 -0.317 0.000 1.096 55 A HN 1.327 nan 8.150 nan 0.000 0.495 56 A N 1.126 123.770 122.820 -0.295 0.000 1.972 56 A HA -0.158 4.203 4.320 0.068 0.000 0.219 56 A C 1.711 179.051 177.584 -0.406 0.000 1.169 56 A CA 1.743 53.493 52.037 -0.479 0.000 0.635 56 A CB -0.968 17.401 19.000 -1.052 0.000 0.810 56 A HN 1.083 nan 8.150 nan 0.000 0.446 57 H N -2.363 116.550 119.070 -0.262 0.000 2.563 57 H HA 0.018 4.615 4.556 0.068 0.000 0.272 57 H C 1.189 176.567 175.328 0.084 0.000 1.005 57 H CA 1.116 57.166 56.048 0.003 0.000 1.171 57 H CB -0.507 29.332 29.762 0.128 0.000 1.351 57 H HN 0.404 nan 8.280 nan 0.000 0.602 58 c N 0.713 119.228 118.600 -0.142 0.000 2.697 58 c HA 0.083 4.694 4.570 0.068 0.000 0.267 58 c C 0.806 174.979 174.090 0.139 0.000 1.278 58 c CA -0.680 55.668 56.329 0.031 0.000 1.708 58 c CB -1.897 40.584 42.510 -0.047 0.000 1.860 58 c HN 0.575 nan 8.230 nan 0.000 0.589 59 Y N 3.331 123.635 120.300 0.006 0.000 2.810 59 Y HA 0.245 4.837 4.550 0.070 0.000 0.332 59 Y C 0.356 176.248 175.900 -0.014 0.000 1.243 59 Y CA 1.056 59.163 58.100 0.011 0.000 1.537 59 Y CB 0.073 38.526 38.460 -0.012 0.000 1.265 59 Y HN 0.315 nan 8.280 nan 0.000 0.572 60 K N 3.434 123.160 120.400 -1.123 0.000 2.597 60 K HA 0.419 4.780 4.320 0.068 0.000 0.282 60 K C -1.388 174.713 176.600 -0.831 0.000 0.975 60 K CA -0.518 55.257 56.287 -0.854 0.000 0.867 60 K CB 1.185 33.292 32.500 -0.654 0.000 1.465 60 K HN 0.688 nan 8.250 nan 0.000 0.417 61 S N 0.134 115.535 115.700 -0.498 0.000 2.632 61 S HA 0.604 5.115 4.470 0.068 0.000 0.271 61 S C 0.685 175.154 174.600 -0.220 0.000 1.260 61 S CA 0.243 58.277 58.200 -0.278 0.000 1.010 61 S CB 1.192 64.316 63.200 -0.128 0.000 0.965 61 S HN 1.295 nan 8.310 nan 0.000 0.534 62 G N 0.764 109.478 108.800 -0.143 0.000 2.289 62 G HA2 -0.197 3.804 3.960 0.068 0.000 0.280 62 G HA3 -0.197 3.804 3.960 0.068 0.000 0.280 62 G C -0.267 174.560 174.900 -0.121 0.000 1.089 62 G CA -0.051 44.977 45.100 -0.120 0.000 0.939 62 G HN 0.792 nan 8.290 nan 0.000 0.499 63 I N 0.182 120.695 120.570 -0.094 0.000 2.342 63 I HA 0.320 4.531 4.170 0.068 0.000 0.291 63 I C 0.587 176.665 176.117 -0.065 0.000 1.010 63 I CA -0.347 60.930 61.300 -0.038 0.000 1.308 63 I CB 1.626 39.629 38.000 0.004 0.000 1.400 63 I HN 0.314 nan 8.210 nan 0.000 0.488 64 Q N 6.033 125.777 119.800 -0.094 0.000 2.322 64 Q HA 0.449 4.830 4.340 0.068 0.000 0.265 64 Q C -1.504 174.396 176.000 -0.166 0.000 0.985 64 Q CA -0.705 55.019 55.803 -0.132 0.000 0.849 64 Q CB 2.033 30.659 28.738 -0.187 0.000 1.274 64 Q HN 0.481 nan 8.270 nan 0.000 0.449 65 V N 5.110 124.953 119.914 -0.119 0.000 2.432 65 V HA 0.387 4.548 4.120 0.068 0.000 0.275 65 V C -0.092 175.950 176.094 -0.086 0.000 1.043 65 V CA -0.323 61.914 62.300 -0.104 0.000 0.925 65 V CB 1.117 32.909 31.823 -0.052 0.000 0.985 65 V HN 0.726 nan 8.190 nan 0.000 0.466 66 R N 5.433 125.863 120.500 -0.118 0.000 2.288 66 R HA 0.554 4.935 4.340 0.068 0.000 0.326 66 R C -1.076 175.258 176.300 0.057 0.000 0.959 66 R CA -0.693 55.381 56.100 -0.044 0.000 0.834 66 R CB 1.211 31.347 30.300 -0.273 0.000 1.157 66 R HN 0.451 nan 8.270 nan 0.000 0.470 70 E N 0.317 120.619 120.200 0.169 0.000 2.313 70 E HA 0.423 4.814 4.350 0.068 0.000 0.272 70 E C 0.014 176.805 176.600 0.318 0.000 1.038 70 E CA -0.261 56.255 56.400 0.193 0.000 0.863 70 E CB 2.664 32.410 29.700 0.076 0.000 1.060 70 E HN 0.211 nan 8.360 nan 0.000 0.402 71 D N 0.690 121.244 120.400 0.257 0.000 3.106 71 D HA -0.061 4.620 4.640 0.068 0.000 0.216 71 D C -0.145 176.353 176.300 0.330 0.000 1.540 71 D CA -0.106 54.066 54.000 0.287 0.000 1.389 71 D CB 0.234 41.119 40.800 0.142 0.000 1.080 71 D HN 0.248 nan 8.370 nan 0.000 0.270 72 N N 1.275 120.079 118.700 0.172 0.000 2.401 72 N HA 0.072 4.853 4.740 0.068 0.000 0.255 72 N C 1.181 176.708 175.510 0.027 0.000 1.110 72 N CA -0.070 53.053 53.050 0.122 0.000 0.949 72 N CB 0.534 39.068 38.487 0.079 0.000 1.110 72 N HN 0.452 nan 8.380 nan 0.000 0.490 73 I N 0.363 120.875 120.570 -0.097 0.000 3.176 73 I HA 0.016 4.227 4.170 0.068 0.000 0.275 73 I C 0.558 176.600 176.117 -0.126 0.000 1.298 73 I CA 0.583 61.724 61.300 -0.265 0.000 1.445 73 I CB -0.084 37.530 38.000 -0.643 0.000 1.075 73 I HN 0.246 nan 8.210 nan 0.000 0.482 74 N N 0.795 119.468 118.700 -0.046 0.000 2.282 74 N HA 0.230 5.011 4.740 0.068 0.000 0.185 74 N C -0.005 175.514 175.510 0.015 0.000 1.099 74 N CA 0.315 53.357 53.050 -0.012 0.000 0.878 74 N CB 1.701 40.189 38.487 0.002 0.000 0.993 74 N HN 0.188 nan 8.380 nan 0.000 0.481 75 V N 1.346 121.274 119.914 0.024 0.000 2.680 75 V HA 0.325 4.486 4.120 0.068 0.000 0.309 75 V C -0.007 176.110 176.094 0.038 0.000 1.052 75 V CA -0.826 61.492 62.300 0.031 0.000 0.908 75 V CB 2.868 34.708 31.823 0.028 0.000 1.001 75 V HN -0.274 nan 8.190 nan 0.000 0.431 76 V N 4.201 124.133 119.914 0.030 0.000 2.389 76 V HA 0.233 4.394 4.120 0.068 0.000 0.264 76 V C 0.837 176.929 176.094 -0.003 0.000 1.049 76 V CA 0.164 62.469 62.300 0.009 0.000 0.932 76 V CB 0.690 32.499 31.823 -0.023 0.000 1.011 76 V HN 1.038 nan 8.190 nan 0.000 0.475 77 E N 3.509 123.710 120.200 0.001 0.000 2.489 77 E HA 0.436 4.827 4.350 0.068 0.000 0.204 77 E C 0.887 177.481 176.600 -0.010 0.000 1.006 77 E CA 0.402 56.804 56.400 0.003 0.000 0.936 77 E CB 0.999 30.711 29.700 0.020 0.000 1.002 77 E HN 0.927 nan 8.360 nan 0.000 0.488 78 G N 1.537 110.319 108.800 -0.029 0.000 2.617 78 G HA2 -0.172 3.829 3.960 0.068 0.000 0.686 78 G HA3 -0.172 3.829 3.960 0.068 0.000 0.686 78 G C -0.058 174.825 174.900 -0.028 0.000 1.214 78 G CA -0.420 44.657 45.100 -0.038 0.000 0.796 78 G HN 0.063 nan 8.290 nan 0.000 0.654 79 N N -1.529 117.149 118.700 -0.037 0.000 2.980 79 N HA -0.142 4.639 4.740 0.068 0.000 0.213 79 N C 0.452 175.950 175.510 -0.021 0.000 0.892 79 N CA 2.049 55.087 53.050 -0.019 0.000 1.025 79 N CB -0.863 37.627 38.487 0.005 0.000 1.030 79 N HN 0.927 nan 8.380 nan 0.000 0.585 80 E N 1.236 121.402 120.200 -0.058 0.000 2.366 80 E HA 0.355 4.746 4.350 0.068 0.000 0.266 80 E C 0.089 176.613 176.600 -0.127 0.000 1.051 80 E CA 0.417 56.782 56.400 -0.059 0.000 0.884 80 E CB 0.671 30.285 29.700 -0.142 0.000 1.006 80 E HN 0.116 nan 8.360 nan 0.000 0.417 81 Q N 1.807 121.611 119.800 0.007 0.000 2.275 81 Q HA 0.327 4.708 4.340 0.068 0.000 0.266 81 Q C -1.355 174.806 176.000 0.268 0.000 1.002 81 Q CA -0.588 55.228 55.803 0.022 0.000 0.761 81 Q CB 1.150 29.910 28.738 0.038 0.000 1.255 81 Q HN 0.372 nan 8.270 nan 0.000 0.446 82 F N 3.663 123.593 119.950 -0.032 0.000 2.385 82 F HA 0.545 5.103 4.527 0.053 0.000 0.360 82 F C 0.070 175.845 175.800 -0.041 0.000 1.122 82 F CA -1.172 56.802 58.000 -0.042 0.000 1.090 82 F CB 0.592 39.565 39.000 -0.044 0.000 1.150 82 F HN 0.337 nan 8.300 nan 0.000 0.472 83 I N 1.906 122.551 120.570 0.125 0.000 2.533 83 I HA 0.267 4.478 4.170 0.068 0.000 0.290 83 I C -0.056 176.057 176.117 -0.007 0.000 1.056 83 I CA -0.620 60.706 61.300 0.043 0.000 1.057 83 I CB 2.200 40.210 38.000 0.017 0.000 1.240 83 I HN 0.300 nan 8.210 nan 0.000 0.423 84 S N 3.557 119.246 115.700 -0.018 0.000 2.576 84 S HA 0.468 4.979 4.470 0.068 0.000 0.276 84 S C 0.285 174.848 174.600 -0.061 0.000 1.339 84 S CA -0.652 57.523 58.200 -0.042 0.000 1.039 84 S CB 1.211 64.389 63.200 -0.036 0.000 0.902 84 S HN 0.685 nan 8.310 nan 0.000 0.516 85 A N 1.984 124.765 122.820 -0.066 0.000 2.409 85 A HA 0.416 4.777 4.320 0.068 0.000 0.262 85 A C 1.238 178.775 177.584 -0.079 0.000 1.113 85 A CA -0.379 51.610 52.037 -0.079 0.000 0.790 85 A CB 0.137 19.103 19.000 -0.057 0.000 1.046 85 A HN 0.887 nan 8.150 nan 0.000 0.496 86 S N 1.593 117.226 115.700 -0.112 0.000 2.439 86 S HA 0.131 4.641 4.470 0.068 0.000 0.224 86 S C 0.529 175.087 174.600 -0.070 0.000 1.029 86 S CA 0.753 58.895 58.200 -0.096 0.000 0.946 86 S CB -0.282 62.840 63.200 -0.129 0.000 0.797 86 S HN 0.912 nan 8.310 nan 0.000 0.504 87 K N 0.035 120.385 120.400 -0.083 0.000 2.572 87 K HA 0.571 4.932 4.320 0.068 0.000 0.263 87 K C -1.846 174.773 176.600 0.031 0.000 0.932 87 K CA -0.631 55.649 56.287 -0.011 0.000 0.838 87 K CB 1.549 34.045 32.500 -0.006 0.000 1.366 87 K HN -0.060 nan 8.250 nan 0.000 0.425 88 S N 2.574 118.352 115.700 0.130 0.000 2.478 88 S HA 0.507 5.018 4.470 0.068 0.000 0.312 88 S C -0.394 174.328 174.600 0.204 0.000 1.094 88 S CA -0.800 57.522 58.200 0.204 0.000 1.081 88 S CB 0.509 63.903 63.200 0.323 0.000 1.007 88 S HN 0.493 nan 8.310 nan 0.000 0.475 89 I N 3.274 123.974 120.570 0.216 0.000 2.371 89 I HA 0.282 4.493 4.170 0.068 0.000 0.282 89 I C -0.497 175.759 176.117 0.233 0.000 1.031 89 I CA -0.704 60.717 61.300 0.202 0.000 1.180 89 I CB 1.137 39.269 38.000 0.221 0.000 1.336 89 I HN 0.250 nan 8.210 nan 0.000 0.467 90 V N 5.420 125.402 119.914 0.113 0.000 2.614 90 V HA 0.037 4.198 4.120 0.068 0.000 0.291 90 V C 0.792 176.977 176.094 0.150 0.000 1.049 90 V CA -0.375 61.964 62.300 0.064 0.000 1.038 90 V CB 0.810 32.571 31.823 -0.102 0.000 0.980 90 V HN 0.591 nan 8.190 nan 0.000 0.481 91 H N 7.306 126.372 119.070 -0.006 0.000 3.125 91 H HA 0.001 4.598 4.556 0.068 0.000 0.310 91 H C -1.672 173.646 175.328 -0.018 0.000 0.980 91 H CA -0.920 55.020 56.048 -0.181 0.000 1.422 91 H CB 1.417 30.865 29.762 -0.524 0.000 1.432 91 H HN 0.423 nan 8.280 nan 0.000 0.577 92 P HA -0.108 nan 4.420 nan 0.000 0.218 92 P C 0.725 178.082 177.300 0.095 0.000 1.146 92 P CA 1.336 64.434 63.100 -0.004 0.000 0.813 92 P CB 0.365 32.035 31.700 -0.049 0.000 0.778 93 S N -2.708 113.145 115.700 0.254 0.000 2.582 93 S HA 0.084 4.595 4.470 0.068 0.000 0.234 93 S C 0.175 174.881 174.600 0.176 0.000 0.961 93 S CA -0.538 57.791 58.200 0.214 0.000 0.953 93 S CB -0.842 62.483 63.200 0.210 0.000 0.800 93 S HN 0.138 nan 8.310 nan 0.000 0.471 94 Y N 3.804 124.151 120.300 0.080 0.000 2.620 94 Y HA 0.248 4.839 4.550 0.069 0.000 0.330 94 Y C 0.080 175.974 175.900 -0.009 0.000 1.186 94 Y CA -0.498 57.603 58.100 0.001 0.000 1.467 94 Y CB 0.207 38.672 38.460 0.009 0.000 1.262 94 Y HN 0.049 nan 8.280 nan 0.000 0.550 95 N N 3.599 121.935 118.700 -0.607 0.000 2.443 95 N HA 0.082 4.863 4.740 0.068 0.000 0.269 95 N C 0.209 175.180 175.510 -0.900 0.000 0.985 95 N CA 0.210 52.905 53.050 -0.591 0.000 0.921 95 N CB 1.466 39.780 38.487 -0.288 0.000 1.195 95 N HN 0.785 nan 8.380 nan 0.000 0.492 96 S N 2.827 118.026 115.700 -0.836 0.000 2.474 96 S HA -0.062 4.449 4.470 0.068 0.000 0.235 96 S C 1.014 175.434 174.600 -0.300 0.000 0.997 96 S CA 0.789 58.661 58.200 -0.547 0.000 0.949 96 S CB -0.157 62.899 63.200 -0.240 0.000 0.766 96 S HN 0.662 nan 8.310 nan 0.000 0.517 97 N N 1.146 119.675 118.700 -0.285 0.000 2.387 97 N HA 0.016 4.796 4.740 0.068 0.000 0.176 97 N C 1.777 177.115 175.510 -0.287 0.000 1.022 97 N CA 1.255 54.163 53.050 -0.236 0.000 0.883 97 N CB -0.064 38.314 38.487 -0.181 0.000 1.019 97 N HN 0.663 nan 8.380 nan 0.000 0.435 98 T N -1.478 112.906 114.554 -0.283 0.000 3.037 98 T HA 0.230 4.621 4.350 0.068 0.000 0.251 98 T C 0.911 175.419 174.700 -0.320 0.000 1.079 98 T CA -0.063 61.863 62.100 -0.290 0.000 1.067 98 T CB 0.017 68.775 68.868 -0.184 0.000 0.948 98 T HN 0.132 nan 8.240 nan 0.000 0.496 99 L N 0.194 121.260 121.223 -0.262 0.000 4.496 99 L HA -0.170 4.211 4.340 0.068 0.000 0.419 99 L C 0.117 177.020 176.870 0.056 0.000 1.139 99 L CA 0.152 54.946 54.840 -0.076 0.000 0.975 99 L CB -2.321 39.644 42.059 -0.157 0.000 2.099 99 L HN 0.423 nan 8.230 nan 0.000 0.818 100 N N 1.552 120.241 118.700 -0.020 0.000 2.518 100 N HA 0.174 4.955 4.740 0.068 0.000 0.266 100 N C 0.631 176.182 175.510 0.067 0.000 1.196 100 N CA 1.029 54.100 53.050 0.034 0.000 0.947 100 N CB 0.267 38.747 38.487 -0.011 0.000 1.098 100 N HN 0.275 nan 8.380 nan 0.000 0.450 101 N N 0.324 119.056 118.700 0.053 0.000 2.758 101 N HA -0.215 4.565 4.740 0.068 0.000 0.248 101 N C -1.559 173.919 175.510 -0.053 0.000 1.076 101 N CA 0.432 53.410 53.050 -0.119 0.000 0.696 101 N CB -0.936 37.380 38.487 -0.284 0.000 0.979 101 N HN 0.591 nan 8.380 nan 0.000 0.550 102 D N 1.370 121.794 120.400 0.040 0.000 2.551 102 D HA 0.362 5.043 4.640 0.068 0.000 0.223 102 D C -0.465 175.741 176.300 -0.156 0.000 1.144 102 D CA 0.215 54.238 54.000 0.038 0.000 1.025 102 D CB 0.017 40.943 40.800 0.211 0.000 1.085 102 D HN 0.454 nan 8.370 nan 0.000 0.506 103 I N 2.181 122.588 120.570 -0.271 0.000 2.752 103 I HA 0.417 4.628 4.170 0.068 0.000 0.295 103 I C -1.801 174.264 176.117 -0.086 0.000 1.219 103 I CA -0.886 60.274 61.300 -0.233 0.000 1.030 103 I CB 1.746 39.460 38.000 -0.477 0.000 1.259 103 I HN 0.152 nan 8.210 nan 0.000 0.423 104 M N 7.338 126.959 119.600 0.035 0.000 2.433 104 M HA 0.528 5.049 4.480 0.068 0.000 0.290 104 M C -2.297 174.130 176.300 0.213 0.000 1.173 104 M CA -0.664 54.723 55.300 0.144 0.000 0.905 104 M CB 1.965 34.607 32.600 0.070 0.000 1.692 104 M HN 0.462 nan 8.290 nan 0.000 0.462 105 L N 5.201 126.596 121.223 0.287 0.000 2.317 105 L HA 0.639 5.020 4.340 0.068 0.000 0.281 105 L C -0.822 176.249 176.870 0.336 0.000 1.024 105 L CA -0.232 54.797 54.840 0.316 0.000 0.810 105 L CB 1.771 43.993 42.059 0.272 0.000 1.240 105 L HN 0.650 nan 8.230 nan 0.000 0.427 106 I N 2.935 123.683 120.570 0.296 0.000 2.436 106 I HA 0.381 4.592 4.170 0.068 0.000 0.289 106 I C -0.104 175.960 176.117 -0.088 0.000 1.010 106 I CA -0.756 60.612 61.300 0.114 0.000 1.098 106 I CB 1.744 39.778 38.000 0.057 0.000 1.266 106 I HN 0.491 nan 8.210 nan 0.000 0.434 107 K N 7.047 127.186 120.400 -0.436 0.000 2.183 107 K HA 0.559 4.920 4.320 0.068 0.000 0.274 107 K C -0.879 175.429 176.600 -0.488 0.000 1.009 107 K CA -0.594 55.106 56.287 -0.979 0.000 0.888 107 K CB 1.101 32.801 32.500 -1.332 0.000 1.078 107 K HN 0.559 nan 8.250 nan 0.000 0.459 108 L N 4.344 125.314 121.223 -0.422 0.000 2.395 108 L HA 0.156 4.537 4.340 0.068 0.000 0.269 108 L C 1.608 178.356 176.870 -0.204 0.000 1.133 108 L CA -0.141 54.562 54.840 -0.227 0.000 0.812 108 L CB 0.870 42.839 42.059 -0.151 0.000 1.125 108 L HN 0.778 nan 8.230 nan 0.000 0.452 109 K N 0.794 121.116 120.400 -0.130 0.000 2.097 109 K HA -0.054 4.307 4.320 0.068 0.000 0.206 109 K C 0.125 176.675 176.600 -0.083 0.000 1.049 109 K CA 0.905 57.133 56.287 -0.099 0.000 0.933 109 K CB 0.281 32.742 32.500 -0.065 0.000 0.717 109 K HN 0.667 nan 8.250 nan 0.000 0.442 110 S N -0.829 114.828 115.700 -0.071 0.000 2.569 110 S HA 0.570 5.081 4.470 0.068 0.000 0.280 110 S C -1.254 173.316 174.600 -0.049 0.000 1.111 110 S CA -0.955 57.215 58.200 -0.050 0.000 0.887 110 S CB 1.936 65.118 63.200 -0.029 0.000 1.095 110 S HN 0.309 nan 8.310 nan 0.000 0.476 111 A N 1.321 124.121 122.820 -0.033 0.000 2.425 111 A HA 0.676 5.037 4.320 0.068 0.000 0.249 111 A C 0.555 178.137 177.584 -0.003 0.000 1.084 111 A CA -0.210 51.817 52.037 -0.017 0.000 0.781 111 A CB -0.247 18.753 19.000 0.000 0.000 1.019 111 A HN 1.112 nan 8.150 nan 0.000 0.490 112 A N 1.798 124.623 122.820 0.009 0.000 2.366 112 A HA 0.502 4.863 4.320 0.068 0.000 0.249 112 A C 0.782 178.380 177.584 0.023 0.000 1.084 112 A CA 0.325 52.374 52.037 0.020 0.000 0.794 112 A CB 0.142 19.163 19.000 0.035 0.000 1.034 112 A HN 1.373 nan 8.150 nan 0.000 0.491 113 S N 1.610 117.321 115.700 0.020 0.000 2.409 113 S HA 0.440 4.951 4.470 0.068 0.000 0.308 113 S C -0.207 174.408 174.600 0.026 0.000 1.080 113 S CA -0.542 57.669 58.200 0.018 0.000 1.081 113 S CB -1.001 62.204 63.200 0.008 0.000 1.009 113 S HN 0.473 nan 8.310 nan 0.000 0.502 114 L N 5.629 126.871 121.223 0.031 0.000 2.380 114 L HA 0.435 4.816 4.340 0.068 0.000 0.273 114 L C 0.522 177.411 176.870 0.032 0.000 1.138 114 L CA -0.471 54.392 54.840 0.038 0.000 0.832 114 L CB 0.346 42.432 42.059 0.045 0.000 1.124 114 L HN 0.798 nan 8.230 nan 0.000 0.454 115 N N -0.395 118.325 118.700 0.034 0.000 3.635 115 N HA 0.070 4.851 4.740 0.068 0.000 0.347 115 N C 0.226 175.755 175.510 0.032 0.000 1.596 115 N CA -0.225 52.842 53.050 0.028 0.000 0.778 115 N CB 0.434 38.933 38.487 0.020 0.000 2.436 115 N HN 0.202 nan 8.380 nan 0.000 0.569 116 S N -1.037 114.679 115.700 0.026 0.000 2.387 116 S HA 0.066 4.577 4.470 0.068 0.000 0.226 116 S C 1.219 175.836 174.600 0.028 0.000 1.026 116 S CA 1.061 59.277 58.200 0.027 0.000 0.972 116 S CB -0.271 62.941 63.200 0.021 0.000 0.814 116 S HN 0.480 nan 8.310 nan 0.000 0.477 117 R N -0.265 120.250 120.500 0.025 0.000 2.280 117 R HA 0.267 4.648 4.340 0.068 0.000 0.195 117 R C -0.571 175.746 176.300 0.029 0.000 0.935 117 R CA 0.163 56.276 56.100 0.023 0.000 1.033 117 R CB 0.665 30.977 30.300 0.020 0.000 0.964 117 R HN 0.196 nan 8.270 nan 0.000 0.489 118 V N 0.997 120.935 119.914 0.039 0.000 2.419 118 V HA 0.646 4.807 4.120 0.068 0.000 0.287 118 V C -0.735 175.399 176.094 0.067 0.000 1.017 118 V CA -0.801 61.531 62.300 0.053 0.000 0.844 118 V CB 1.384 33.237 31.823 0.050 0.000 1.011 118 V HN 0.188 nan 8.190 nan 0.000 0.429 119 A N 3.437 126.313 122.820 0.093 0.000 2.556 119 A HA 0.944 5.305 4.320 0.068 0.000 0.294 119 A C -0.113 177.566 177.584 0.158 0.000 1.091 119 A CA -0.402 51.701 52.037 0.111 0.000 0.704 119 A CB 2.039 21.104 19.000 0.109 0.000 1.300 119 A HN 0.951 nan 8.150 nan 0.000 0.406 120 S N 0.191 115.968 115.700 0.128 0.000 2.632 120 S HA 0.679 5.190 4.470 0.068 0.000 0.271 120 S C -0.196 174.460 174.600 0.093 0.000 1.260 120 S CA -0.329 57.946 58.200 0.125 0.000 1.010 120 S CB 0.982 64.235 63.200 0.090 0.000 0.965 120 S HN 1.169 nan 8.310 nan 0.000 0.534 121 I N 1.137 121.722 120.570 0.024 0.000 2.525 121 I HA 0.476 4.687 4.170 0.068 0.000 0.301 121 I C -0.120 175.946 176.117 -0.085 0.000 0.992 121 I CA -0.236 60.977 61.300 -0.144 0.000 1.162 121 I CB 1.920 39.620 38.000 -0.500 0.000 1.332 121 I HN 0.794 nan 8.210 nan 0.000 0.458 122 S N 6.363 122.009 115.700 -0.089 0.000 2.584 122 S HA 0.512 5.023 4.470 0.068 0.000 0.273 122 S C -0.165 174.406 174.600 -0.049 0.000 1.311 122 S CA -0.580 57.590 58.200 -0.050 0.000 1.034 122 S CB 0.501 63.677 63.200 -0.040 0.000 0.939 122 S HN 0.459 nan 8.310 nan 0.000 0.513 123 L N 4.191 125.401 121.223 -0.021 0.000 2.418 123 L HA 0.386 4.767 4.340 0.068 0.000 0.265 123 L C -1.791 175.075 176.870 -0.007 0.000 1.143 123 L CA -1.912 52.926 54.840 -0.003 0.000 0.809 123 L CB 0.316 42.383 42.059 0.013 0.000 1.124 123 L HN 0.391 nan 8.230 nan 0.000 0.456 124 P HA 0.168 nan 4.420 nan 0.000 0.276 124 P C -0.739 176.559 177.300 -0.003 0.000 1.244 124 P CA -0.351 62.743 63.100 -0.009 0.000 0.801 124 P CB 1.139 32.833 31.700 -0.010 0.000 1.006 128 c N 2.067 120.638 118.600 -0.047 0.000 2.604 128 c HA 0.817 5.428 4.570 0.068 0.000 0.396 128 c C 1.476 175.503 174.090 -0.104 0.000 1.282 128 c CA 0.197 56.481 56.329 -0.074 0.000 2.292 128 c CB -0.118 42.351 42.510 -0.067 0.000 2.633 128 c HN 1.122 nan 8.230 nan 0.000 0.620 129 A N 2.581 125.302 122.820 -0.164 0.000 2.302 129 A HA 0.632 4.992 4.320 0.068 0.000 0.285 129 A C 0.436 177.912 177.584 -0.179 0.000 1.105 129 A CA -0.194 51.737 52.037 -0.178 0.000 0.816 129 A CB 0.297 19.154 19.000 -0.238 0.000 1.067 129 A HN 1.053 nan 8.150 nan 0.000 0.489 133 G N 0.448 109.210 108.800 -0.063 0.000 2.258 133 G HA2 -0.106 3.895 3.960 0.068 0.000 0.233 133 G HA3 -0.106 3.895 3.960 0.068 0.000 0.233 133 G C 0.567 175.430 174.900 -0.062 0.000 1.006 133 G CA 0.636 45.702 45.100 -0.056 0.000 0.620 133 G HN 1.792 nan 8.290 nan 0.000 0.511 134 T N 1.807 116.314 114.554 -0.079 0.000 2.867 134 T HA 0.409 4.800 4.350 0.068 0.000 0.297 134 T C 0.343 174.998 174.700 -0.075 0.000 0.989 134 T CA 0.623 62.675 62.100 -0.080 0.000 1.159 134 T CB 1.395 70.197 68.868 -0.109 0.000 0.928 134 T HN 0.442 nan 8.240 nan 0.000 0.538 135 Q N 1.798 121.569 119.800 -0.049 0.000 2.267 135 Q HA 0.432 4.813 4.340 0.068 0.000 0.255 135 Q C -0.945 175.037 176.000 -0.030 0.000 0.923 135 Q CA -0.123 55.662 55.803 -0.031 0.000 0.925 135 Q CB 0.438 29.174 28.738 -0.004 0.000 1.195 135 Q HN 0.823 nan 8.270 nan 0.000 0.417 136 c N 2.565 121.149 118.600 -0.026 0.000 2.971 136 c HA 0.675 5.286 4.570 0.068 0.000 0.310 136 c C -1.132 172.964 174.090 0.010 0.000 1.285 136 c CA -1.085 55.230 56.329 -0.022 0.000 1.593 136 c CB 1.198 43.673 42.510 -0.057 0.000 2.076 136 c HN 0.835 nan 8.230 nan 0.000 0.472 137 L N 2.247 123.485 121.223 0.025 0.000 2.296 137 L HA 0.743 5.124 4.340 0.068 0.000 0.286 137 L C -0.824 176.060 176.870 0.025 0.000 1.023 137 L CA 0.013 54.881 54.840 0.046 0.000 0.812 137 L CB 0.395 42.503 42.059 0.082 0.000 1.223 137 L HN 0.591 nan 8.230 nan 0.000 0.421 138 I N 4.121 124.690 120.570 -0.002 0.000 2.530 138 I HA 0.657 4.868 4.170 0.068 0.000 0.297 138 I C -0.302 175.782 176.117 -0.054 0.000 1.011 138 I CA -0.349 60.945 61.300 -0.010 0.000 1.107 138 I CB 2.042 40.039 38.000 -0.006 0.000 1.285 138 I HN 0.747 nan 8.210 nan 0.000 0.436 139 S N 2.991 118.654 115.700 -0.063 0.000 2.588 139 S HA 1.006 5.517 4.470 0.068 0.000 0.275 139 S C -0.553 173.933 174.600 -0.190 0.000 1.130 139 S CA -0.735 57.355 58.200 -0.183 0.000 0.855 139 S CB 2.425 65.475 63.200 -0.250 0.000 1.116 139 S HN 1.147 nan 8.310 nan 0.000 0.472 140 G N -0.324 108.270 108.800 -0.343 0.000 2.316 140 G HA2 0.396 4.397 3.960 0.068 0.000 0.296 140 G HA3 0.396 4.397 3.960 0.068 0.000 0.296 140 G C -1.487 173.184 174.900 -0.381 0.000 1.399 140 G CA -0.810 44.115 45.100 -0.291 0.000 0.833 140 G HN 0.645 nan 8.290 nan 0.000 0.565 141 W N 1.269 122.521 121.300 -0.081 0.000 3.015 141 W HA 0.408 5.076 4.660 0.013 0.000 0.429 141 W C 1.002 177.564 176.519 0.072 0.000 0.976 141 W CA -0.150 57.107 57.345 -0.147 0.000 2.086 141 W CB 0.903 30.039 29.460 -0.541 0.000 1.125 141 W HN 0.801 nan 8.180 nan 0.000 0.721 142 G N 1.122 110.096 108.800 0.291 0.000 2.621 142 G HA2 -0.049 3.952 3.960 0.068 0.000 0.271 142 G HA3 -0.049 3.952 3.960 0.068 0.000 0.271 142 G C 0.012 174.918 174.900 0.010 0.000 1.236 142 G CA -0.453 44.834 45.100 0.311 0.000 0.958 142 G HN -0.036 nan 8.290 nan 0.000 0.512 143 N N -0.683 117.848 118.700 -0.282 0.000 2.357 143 N HA -0.026 4.755 4.740 0.068 0.000 0.257 143 N C 1.521 176.897 175.510 -0.222 0.000 1.250 143 N CA 0.817 53.539 53.050 -0.547 0.000 0.862 143 N CB 0.852 39.075 38.487 -0.440 0.000 1.066 143 N HN 0.468 nan 8.380 nan 0.000 0.468 144 T N -0.379 114.056 114.554 -0.198 0.000 3.069 144 T HA 0.231 4.622 4.350 0.068 0.000 0.252 144 T C 0.298 174.955 174.700 -0.072 0.000 1.053 144 T CA 0.171 62.214 62.100 -0.096 0.000 0.964 144 T CB 0.071 68.901 68.868 -0.065 0.000 1.005 144 T HN 0.341 nan 8.240 nan 0.000 0.532 145 K N 0.595 120.942 120.400 -0.088 0.000 2.259 145 K HA 0.587 4.948 4.320 0.068 0.000 0.252 145 K C 0.373 176.952 176.600 -0.035 0.000 0.936 145 K CA -0.618 55.638 56.287 -0.052 0.000 0.810 145 K CB 2.059 34.530 32.500 -0.048 0.000 1.143 145 K HN -0.129 nan 8.250 nan 0.000 0.427 146 S N 0.348 116.039 115.700 -0.015 0.000 2.362 146 S HA -0.026 4.485 4.470 0.068 0.000 0.221 146 S C 0.334 174.935 174.600 0.003 0.000 1.032 146 S CA 0.649 58.849 58.200 -0.000 0.000 0.973 146 S CB 0.234 63.437 63.200 0.006 0.000 0.849 146 S HN 0.532 nan 8.310 nan 0.000 0.465 147 S N 1.175 116.875 115.700 -0.000 0.000 2.532 147 S HA 0.686 5.197 4.470 0.068 0.000 0.318 147 S C 0.261 174.862 174.600 0.000 0.000 1.083 147 S CA -0.268 57.934 58.200 0.004 0.000 1.131 147 S CB 1.025 64.229 63.200 0.006 0.000 0.973 147 S HN 0.726 nan 8.310 nan 0.000 0.468 148 G N 2.154 110.955 108.800 0.002 0.000 2.422 148 G HA2 0.072 4.073 3.960 0.068 0.000 0.607 148 G HA3 0.072 4.073 3.960 0.068 0.000 0.607 148 G C -0.971 173.922 174.900 -0.012 0.000 1.270 148 G CA -0.942 44.159 45.100 0.002 0.000 0.992 148 G HN 0.640 nan 8.290 nan 0.000 0.499 149 T N 0.083 114.633 114.554 -0.006 0.000 2.881 149 T HA 0.723 5.114 4.350 0.068 0.000 0.290 149 T C -0.575 174.104 174.700 -0.034 0.000 1.000 149 T CA 0.244 62.324 62.100 -0.033 0.000 0.978 149 T CB 1.640 70.548 68.868 0.065 0.000 0.997 149 T HN 1.490 nan 8.240 nan 0.000 0.443 150 S N 2.600 118.214 115.700 -0.144 0.000 2.614 150 S HA 0.481 4.992 4.470 0.068 0.000 0.259 150 S C -1.721 172.784 174.600 -0.158 0.000 1.118 150 S CA -0.598 57.564 58.200 -0.064 0.000 1.065 150 S CB 0.248 63.426 63.200 -0.036 0.000 1.121 150 S HN 0.558 nan 8.310 nan 0.000 0.458 151 Y N 4.888 125.225 120.300 0.061 0.000 2.320 151 Y HA 0.503 5.084 4.550 0.051 0.000 0.334 151 Y C -1.432 174.512 175.900 0.075 0.000 1.055 151 Y CA -1.371 56.776 58.100 0.079 0.000 1.143 151 Y CB 0.970 39.486 38.460 0.094 0.000 1.193 151 Y HN 0.490 nan 8.280 nan 0.000 0.477 152 P HA 0.167 nan 4.420 nan 0.000 0.278 152 P C -0.495 176.933 177.300 0.213 0.000 1.258 152 P CA -0.291 62.909 63.100 0.167 0.000 0.811 152 P CB 1.847 33.617 31.700 0.117 0.000 1.063 153 D N -0.536 119.963 120.400 0.166 0.000 2.201 153 D HA 0.002 4.683 4.640 0.068 0.000 0.209 153 D C 0.826 177.275 176.300 0.249 0.000 0.961 153 D CA 0.987 55.077 54.000 0.150 0.000 0.861 153 D CB 0.037 40.895 40.800 0.097 0.000 0.997 153 D HN 0.283 nan 8.370 nan 0.000 0.486 154 V N -0.410 119.640 119.914 0.226 0.000 2.973 154 V HA 0.421 4.582 4.120 0.068 0.000 0.314 154 V C 0.095 176.242 176.094 0.089 0.000 1.066 154 V CA -1.230 61.211 62.300 0.235 0.000 1.021 154 V CB 1.624 33.510 31.823 0.106 0.000 1.076 154 V HN -0.091 nan 8.190 nan 0.000 0.462 155 L N 3.112 124.259 121.223 -0.126 0.000 2.455 155 L HA 0.392 4.773 4.340 0.068 0.000 0.272 155 L C 0.211 176.818 176.870 -0.439 0.000 1.174 155 L CA 0.615 55.036 54.840 -0.698 0.000 0.869 155 L CB -0.104 41.505 42.059 -0.750 0.000 1.130 155 L HN 0.733 nan 8.230 nan 0.000 0.474 156 K N 4.182 124.300 120.400 -0.470 0.000 2.156 156 K HA 0.507 4.868 4.320 0.068 0.000 0.254 156 K C -0.980 175.360 176.600 -0.434 0.000 0.950 156 K CA -0.413 55.657 56.287 -0.361 0.000 0.849 156 K CB 1.638 33.993 32.500 -0.240 0.000 1.100 156 K HN 0.605 nan 8.250 nan 0.000 0.434 157 c N 1.795 120.035 118.600 -0.600 0.000 2.614 157 c HA 0.712 5.323 4.570 0.068 0.000 0.320 157 c C -0.917 172.793 174.090 -0.634 0.000 1.200 157 c CA -0.803 55.120 56.329 -0.676 0.000 1.700 157 c CB 1.320 43.273 42.510 -0.930 0.000 2.275 157 c HN 0.769 nan 8.230 nan 0.000 0.492 158 L N 2.348 123.416 121.223 -0.258 0.000 2.526 158 L HA 0.511 4.892 4.340 0.068 0.000 0.263 158 L C -1.133 175.804 176.870 0.111 0.000 0.943 158 L CA -0.185 54.654 54.840 -0.002 0.000 0.859 158 L CB 1.214 43.292 42.059 0.032 0.000 1.313 158 L HN 0.647 nan 8.230 nan 0.000 0.406 159 K N 3.984 124.519 120.400 0.225 0.000 2.211 159 K HA 0.888 5.249 4.320 0.068 0.000 0.275 159 K C -0.906 175.828 176.600 0.222 0.000 1.024 159 K CA -0.292 56.108 56.287 0.188 0.000 0.887 159 K CB 1.678 34.293 32.500 0.192 0.000 1.084 159 K HN 0.715 nan 8.250 nan 0.000 0.463 160 A N 4.151 127.035 122.820 0.107 0.000 2.549 160 A HA 0.636 4.996 4.320 0.068 0.000 0.297 160 A C -2.821 174.701 177.584 -0.102 0.000 1.061 160 A CA -1.552 50.480 52.037 -0.008 0.000 0.690 160 A CB 1.532 20.531 19.000 -0.002 0.000 1.287 160 A HN 0.459 nan 8.150 nan 0.000 0.402 161 P HA 0.528 nan 4.420 nan 0.000 0.287 161 P C -0.677 176.553 177.300 -0.116 0.000 1.270 161 P CA -0.405 62.610 63.100 -0.142 0.000 0.844 161 P CB 1.069 32.680 31.700 -0.149 0.000 1.068 162 I N 2.235 122.754 120.570 -0.085 0.000 2.496 162 I HA 0.122 4.332 4.170 0.068 0.000 0.285 162 I C 0.928 177.029 176.117 -0.027 0.000 1.080 162 I CA -0.349 60.926 61.300 -0.041 0.000 1.404 162 I CB 0.162 38.061 38.000 -0.168 0.000 1.403 162 I HN 0.113 nan 8.210 nan 0.000 0.539 163 L N 5.048 126.291 121.223 0.033 0.000 2.439 163 L HA 0.333 4.714 4.340 0.068 0.000 0.259 163 L C 0.766 177.653 176.870 0.028 0.000 1.129 163 L CA -0.652 54.198 54.840 0.017 0.000 0.803 163 L CB 1.058 43.136 42.059 0.032 0.000 1.161 163 L HN 0.663 nan 8.230 nan 0.000 0.462 164 S N -1.194 114.515 115.700 0.016 0.000 2.579 164 S HA 0.041 4.552 4.470 0.068 0.000 0.275 164 S C 0.333 174.957 174.600 0.041 0.000 1.345 164 S CA -0.565 57.645 58.200 0.017 0.000 1.031 164 S CB 1.003 64.208 63.200 0.009 0.000 0.892 164 S HN 0.617 nan 8.310 nan 0.000 0.529 165 D N 1.447 121.872 120.400 0.041 0.000 2.144 165 D HA -0.113 4.568 4.640 0.068 0.000 0.199 165 D C 2.256 178.587 176.300 0.052 0.000 0.984 165 D CA 1.810 55.845 54.000 0.058 0.000 0.834 165 D CB -0.260 40.569 40.800 0.049 0.000 0.955 165 D HN 0.710 nan 8.370 nan 0.000 0.465 166 S N -0.342 115.379 115.700 0.036 0.000 2.359 166 S HA -0.179 4.332 4.470 0.068 0.000 0.224 166 S C 2.089 176.707 174.600 0.030 0.000 1.035 166 S CA 1.314 59.532 58.200 0.030 0.000 1.018 166 S CB -0.561 62.651 63.200 0.019 0.000 0.876 166 S HN 0.068 nan 8.310 nan 0.000 0.448 167 S N 0.617 116.333 115.700 0.026 0.000 2.383 167 S HA -0.088 4.423 4.470 0.068 0.000 0.227 167 S C 2.158 176.776 174.600 0.030 0.000 1.026 167 S CA 0.908 59.119 58.200 0.018 0.000 0.981 167 S CB -0.926 62.281 63.200 0.012 0.000 0.818 167 S HN 0.747 nan 8.310 nan 0.000 0.472 168 c N 2.216 120.853 118.600 0.061 0.000 2.436 168 c HA -0.030 4.581 4.570 0.068 0.000 0.277 168 c C 2.454 176.621 174.090 0.129 0.000 1.241 168 c CA 0.971 57.363 56.329 0.106 0.000 1.721 168 c CB -1.039 41.543 42.510 0.120 0.000 2.043 168 c HN 0.528 nan 8.230 nan 0.000 0.472 169 K N 0.444 120.905 120.400 0.102 0.000 2.211 169 K HA -0.057 4.304 4.320 0.068 0.000 0.203 169 K C 2.166 178.810 176.600 0.073 0.000 1.050 169 K CA 1.511 57.862 56.287 0.106 0.000 0.945 169 K CB -0.122 32.427 32.500 0.082 0.000 0.732 169 K HN 0.448 nan 8.250 nan 0.000 0.451 170 S N 0.752 116.473 115.700 0.035 0.000 2.406 170 S HA -0.057 4.454 4.470 0.068 0.000 0.228 170 S C 2.033 176.609 174.600 -0.041 0.000 1.020 170 S CA 0.989 59.191 58.200 0.004 0.000 0.965 170 S CB 0.018 63.215 63.200 -0.005 0.000 0.798 170 S HN 0.410 nan 8.310 nan 0.000 0.488 171 A N 0.115 122.881 122.820 -0.089 0.000 1.930 171 A HA 0.108 4.469 4.320 0.068 0.000 0.215 171 A C 0.351 177.665 177.584 -0.451 0.000 1.176 171 A CA 0.844 52.701 52.037 -0.300 0.000 0.632 171 A CB -0.249 18.511 19.000 -0.399 0.000 0.819 171 A HN 0.513 nan 8.150 nan 0.000 0.445 172 Y N -0.478 119.855 120.300 0.055 0.000 2.562 172 Y HA 0.347 4.938 4.550 0.068 0.000 0.363 172 Y C -2.742 173.219 175.900 0.102 0.000 0.991 172 Y CA -3.323 54.843 58.100 0.110 0.000 1.121 172 Y CB 0.186 38.752 38.460 0.177 0.000 1.159 172 Y HN 0.102 nan 8.280 nan 0.000 0.651 173 P HA 0.045 nan 4.420 nan 0.000 0.261 173 P C 1.013 178.386 177.300 0.120 0.000 1.183 173 P CA 1.520 64.688 63.100 0.114 0.000 0.761 173 P CB 0.615 32.355 31.700 0.067 0.000 0.785 174 G N 3.236 112.097 108.800 0.102 0.000 2.166 174 G HA2 -0.329 3.672 3.960 0.068 0.000 0.260 174 G HA3 -0.329 3.672 3.960 0.068 0.000 0.260 174 G C 0.664 175.616 174.900 0.087 0.000 0.986 174 G CA 0.319 45.466 45.100 0.078 0.000 0.683 174 G HN 0.599 nan 8.290 nan 0.000 0.527 175 Q N -1.030 118.859 119.800 0.150 0.000 2.214 175 Q HA 0.344 4.724 4.340 0.068 0.000 0.229 175 Q C 0.589 176.723 176.000 0.222 0.000 0.835 175 Q CA -0.189 55.706 55.803 0.154 0.000 0.953 175 Q CB 1.073 29.944 28.738 0.221 0.000 1.131 175 Q HN 0.499 nan 8.270 nan 0.000 0.501 176 I N 2.677 123.371 120.570 0.206 0.000 2.304 176 I HA 0.154 4.365 4.170 0.068 0.000 0.291 176 I C 0.827 177.019 176.117 0.125 0.000 1.018 176 I CA 0.039 61.449 61.300 0.183 0.000 1.260 176 I CB 0.622 38.718 38.000 0.161 0.000 1.390 176 I HN 0.057 nan 8.210 nan 0.000 0.475 177 T N 1.575 116.200 114.554 0.118 0.000 2.897 177 T HA 0.238 4.629 4.350 0.068 0.000 0.278 177 T C 1.247 175.996 174.700 0.082 0.000 0.981 177 T CA -0.252 61.897 62.100 0.081 0.000 0.973 177 T CB 1.192 70.099 68.868 0.066 0.000 1.092 177 T HN 0.569 nan 8.240 nan 0.000 0.543 178 S N 0.088 115.821 115.700 0.056 0.000 2.547 178 S HA -0.041 4.470 4.470 0.068 0.000 0.235 178 S C 0.972 175.609 174.600 0.061 0.000 0.980 178 S CA 0.092 58.321 58.200 0.049 0.000 0.941 178 S CB -0.614 62.596 63.200 0.016 0.000 0.763 178 S HN 0.702 nan 8.310 nan 0.000 0.532 179 N N 0.894 119.642 118.700 0.080 0.000 2.279 179 N HA 0.387 5.168 4.740 0.068 0.000 0.226 179 N C -0.478 175.146 175.510 0.190 0.000 1.126 179 N CA 0.231 53.358 53.050 0.127 0.000 0.846 179 N CB 0.274 38.851 38.487 0.150 0.000 1.050 179 N HN 0.522 nan 8.380 nan 0.000 0.502 180 M N 0.240 119.940 119.600 0.165 0.000 2.550 180 M HA 0.478 4.999 4.480 0.068 0.000 0.292 180 M C -1.368 175.048 176.300 0.193 0.000 1.221 180 M CA -1.019 54.352 55.300 0.118 0.000 0.873 180 M CB 2.642 35.289 32.600 0.079 0.000 1.727 180 M HN -0.034 nan 8.290 nan 0.000 0.459 181 F N -1.006 118.985 119.950 0.068 0.000 2.631 181 F HA 0.819 5.387 4.527 0.068 0.000 0.308 181 F C -1.576 174.274 175.800 0.083 0.000 1.097 181 F CA -1.246 56.792 58.000 0.063 0.000 0.952 181 F CB 0.788 39.823 39.000 0.058 0.000 1.307 181 F HN 0.498 nan 8.300 nan 0.000 0.450 182 c N 2.280 121.048 118.600 0.280 0.000 2.366 182 c HA 0.931 5.541 4.570 0.068 0.000 0.345 182 c C 0.071 174.361 174.090 0.332 0.000 1.209 182 c CA -0.056 56.386 56.329 0.189 0.000 2.050 182 c CB 0.564 43.150 42.510 0.126 0.000 2.359 182 c HN 1.061 nan 8.230 nan 0.000 0.527 183 A N 2.482 125.486 122.820 0.307 0.000 2.530 183 A HA 0.626 4.987 4.320 0.068 0.000 0.279 183 A C -1.451 176.202 177.584 0.116 0.000 1.109 183 A CA -0.370 51.774 52.037 0.179 0.000 0.763 183 A CB 0.251 19.289 19.000 0.063 0.000 1.257 183 A HN 0.782 nan 8.150 nan 0.000 0.424 184 Y N 2.773 123.107 120.300 0.057 0.000 2.350 184 Y HA 0.304 4.895 4.550 0.067 0.000 0.340 184 Y C 1.315 177.232 175.900 0.028 0.000 1.006 184 Y CA -0.437 57.686 58.100 0.038 0.000 1.166 184 Y CB 1.092 39.572 38.460 0.033 0.000 1.168 184 Y HN 0.643 nan 8.280 nan 0.000 0.502 185 L N 2.293 123.589 121.223 0.122 0.000 2.275 185 L HA -0.145 4.236 4.340 0.068 0.000 0.215 185 L C 2.197 179.111 176.870 0.074 0.000 1.119 185 L CA 0.961 55.843 54.840 0.069 0.000 0.790 185 L CB -0.147 41.931 42.059 0.032 0.000 0.919 185 L HN 0.727 nan 8.230 nan 0.000 0.443 186 E N 1.207 121.471 120.200 0.107 0.000 2.482 186 E HA 0.003 4.393 4.350 0.068 0.000 0.196 186 E C 0.775 177.409 176.600 0.058 0.000 1.047 186 E CA 0.750 57.192 56.400 0.070 0.000 0.869 186 E CB -0.032 29.706 29.700 0.064 0.000 0.836 186 E HN 0.280 nan 8.360 nan 0.000 0.520 187 G N 1.975 110.826 108.800 0.086 0.000 3.421 187 G HA2 -0.240 3.761 3.960 0.068 0.000 0.656 187 G HA3 -0.240 3.761 3.960 0.068 0.000 0.656 187 G C -0.728 174.192 174.900 0.034 0.000 1.007 187 G CA -0.077 45.061 45.100 0.064 0.000 0.811 187 G HN 0.256 nan 8.290 nan 0.000 0.433 188 K N 0.473 120.871 120.400 -0.002 0.000 7.156 188 K HA -0.008 4.353 4.320 0.068 0.000 0.723 188 K C -0.365 176.335 176.600 0.168 0.000 2.501 188 K CA 1.498 57.800 56.287 0.025 0.000 1.807 188 K CB -0.137 32.269 32.500 -0.157 0.000 1.947 188 K HN 1.111 nan 8.250 nan 0.000 0.300 189 D N -0.011 120.467 120.400 0.131 0.000 2.755 189 D HA 0.274 4.955 4.640 0.068 0.000 0.277 189 D C -0.976 175.391 176.300 0.113 0.000 1.261 189 D CA 0.166 54.255 54.000 0.149 0.000 0.759 189 D CB 1.245 42.114 40.800 0.116 0.000 1.279 189 D HN 0.340 nan 8.370 nan 0.000 0.420 190 S N -0.322 115.459 115.700 0.136 0.000 2.681 190 S HA 0.778 5.288 4.470 0.068 0.000 0.270 190 S C 0.119 174.762 174.600 0.072 0.000 1.209 190 S CA -0.441 57.827 58.200 0.114 0.000 0.988 190 S CB 1.462 64.771 63.200 0.182 0.000 1.006 190 S HN 0.746 nan 8.310 nan 0.000 0.558 191 c N -0.578 118.066 118.600 0.074 0.000 3.293 191 c HA 0.438 5.049 4.570 0.068 0.000 0.362 191 c C -1.162 172.997 174.090 0.115 0.000 1.539 191 c CA -0.589 55.780 56.329 0.067 0.000 1.201 191 c CB 0.731 43.258 42.510 0.029 0.000 1.770 191 c HN 1.022 nan 8.230 nan 0.000 0.440 192 Q N 0.697 120.573 119.800 0.127 0.000 2.315 192 Q HA 0.367 4.748 4.340 0.068 0.000 0.289 192 Q C 1.099 177.282 176.000 0.305 0.000 1.044 192 Q CA 1.511 57.438 55.803 0.206 0.000 0.920 192 Q CB 0.301 29.163 28.738 0.207 0.000 1.214 192 Q HN 1.403 nan 8.270 nan 0.000 0.392 193 G N 2.576 111.589 108.800 0.354 0.000 2.284 193 G HA2 -0.237 3.764 3.960 0.068 0.000 0.230 193 G HA3 -0.237 3.764 3.960 0.068 0.000 0.230 193 G C 0.464 175.619 174.900 0.426 0.000 1.021 193 G CA 0.198 45.578 45.100 0.465 0.000 0.619 193 G HN 0.681 nan 8.290 nan 0.000 0.510 194 D N 1.199 121.778 120.400 0.298 0.000 2.333 194 D HA 0.182 4.863 4.640 0.068 0.000 0.208 194 D C 1.395 177.813 176.300 0.197 0.000 0.984 194 D CA 0.806 54.946 54.000 0.234 0.000 0.873 194 D CB -0.006 40.891 40.800 0.161 0.000 0.935 194 D HN 0.377 nan 8.370 nan 0.000 0.521 195 S N -0.298 115.522 115.700 0.200 0.000 2.715 195 S HA 0.198 4.708 4.470 0.068 0.000 0.318 195 S C 1.593 176.216 174.600 0.039 0.000 1.242 195 S CA 0.930 59.227 58.200 0.162 0.000 1.044 195 S CB 0.600 63.963 63.200 0.271 0.000 0.760 195 S HN 0.502 nan 8.310 nan 0.000 0.501 196 G N 2.291 111.094 108.800 0.006 0.000 2.234 196 G HA2 -0.210 3.791 3.960 0.068 0.000 0.260 196 G HA3 -0.210 3.791 3.960 0.068 0.000 0.260 196 G C 0.468 175.403 174.900 0.057 0.000 0.987 196 G CA 0.092 45.179 45.100 -0.020 0.000 0.625 196 G HN 1.167 nan 8.290 nan 0.000 0.532 197 G N 0.904 109.766 108.800 0.103 0.000 2.684 197 G HA2 0.554 4.555 3.960 0.068 0.000 0.255 197 G HA3 0.554 4.555 3.960 0.068 0.000 0.255 197 G C -1.728 173.255 174.900 0.138 0.000 1.219 197 G CA -0.097 45.080 45.100 0.127 0.000 0.901 197 G HN 0.388 nan 8.290 nan 0.000 0.548 198 P HA 0.311 nan 4.420 nan 0.000 0.282 198 P C -0.832 176.530 177.300 0.105 0.000 1.249 198 P CA -0.368 62.823 63.100 0.153 0.000 0.806 198 P CB 1.839 33.702 31.700 0.273 0.000 0.984 199 V N 3.630 123.583 119.914 0.064 0.000 2.357 199 V HA 0.174 4.335 4.120 0.068 0.000 0.281 199 V C 0.120 176.219 176.094 0.008 0.000 1.015 199 V CA -0.624 61.674 62.300 -0.003 0.000 0.827 199 V CB 1.758 33.541 31.823 -0.067 0.000 1.018 199 V HN 0.271 nan 8.190 nan 0.000 0.432 200 V N 3.957 123.871 119.914 0.000 0.000 2.398 200 V HA 0.484 4.645 4.120 0.068 0.000 0.286 200 V C -0.152 175.922 176.094 -0.034 0.000 1.026 200 V CA -0.324 61.950 62.300 -0.044 0.000 0.868 200 V CB 1.643 33.415 31.823 -0.086 0.000 0.982 200 V HN 0.950 nan 8.190 nan 0.000 0.443 201 c N 2.673 121.240 118.600 -0.056 0.000 2.364 201 c HA 0.549 5.160 4.570 0.068 0.000 0.324 201 c C 0.852 174.911 174.090 -0.052 0.000 1.234 201 c CA -0.861 55.435 56.329 -0.055 0.000 1.417 201 c CB 0.441 42.900 42.510 -0.086 0.000 2.101 201 c HN 1.004 nan 8.230 nan 0.000 0.466 202 S N 1.383 117.062 115.700 -0.035 0.000 3.631 202 S HA -0.108 4.403 4.470 0.068 0.000 0.366 202 S C 1.249 175.828 174.600 -0.034 0.000 0.993 202 S CA 1.586 59.769 58.200 -0.029 0.000 1.167 202 S CB -1.483 61.696 63.200 -0.035 0.000 0.909 202 S HN 2.474 nan 8.310 nan 0.000 0.478 203 G N -0.717 108.061 108.800 -0.037 0.000 2.155 203 G HA2 -0.341 3.660 3.960 0.068 0.000 0.257 203 G HA3 -0.341 3.660 3.960 0.068 0.000 0.257 203 G C 0.049 174.896 174.900 -0.088 0.000 0.983 203 G CA 1.013 46.081 45.100 -0.053 0.000 0.676 203 G HN 0.587 nan 8.290 nan 0.000 0.528 210 Q N 2.358 122.173 119.800 0.024 0.000 2.392 210 Q HA 0.501 4.881 4.340 0.068 0.000 0.219 210 Q C 0.611 176.769 176.000 0.262 0.000 0.895 210 Q CA 0.850 56.688 55.803 0.059 0.000 0.929 210 Q CB 1.716 30.405 28.738 -0.081 0.000 1.077 210 Q HN 0.768 nan 8.270 nan 0.000 0.532 211 G N 0.084 109.055 108.800 0.285 0.000 2.694 211 G HA2 0.688 4.689 3.960 0.068 0.000 0.290 211 G HA3 0.688 4.689 3.960 0.068 0.000 0.290 211 G C -1.352 173.665 174.900 0.195 0.000 1.386 211 G CA -0.565 44.749 45.100 0.357 0.000 0.872 211 G HN 0.015 nan 8.290 nan 0.000 0.475 212 I N 0.619 121.302 120.570 0.187 0.000 2.466 212 I HA 0.245 4.456 4.170 0.068 0.000 0.289 212 I C -0.067 176.189 176.117 0.231 0.000 1.026 212 I CA -1.057 60.341 61.300 0.164 0.000 1.078 212 I CB 2.404 40.459 38.000 0.092 0.000 1.249 212 I HN 0.141 nan 8.210 nan 0.000 0.429 213 V N 5.189 125.259 119.914 0.261 0.000 2.475 213 V HA -0.039 4.121 4.120 0.068 0.000 0.292 213 V C 0.829 176.974 176.094 0.085 0.000 1.003 213 V CA 0.811 63.233 62.300 0.203 0.000 1.120 213 V CB 0.720 32.667 31.823 0.206 0.000 0.937 213 V HN 0.968 nan 8.190 nan 0.000 0.476 214 S N 5.082 120.731 115.700 -0.085 0.000 3.200 214 S HA 0.374 4.885 4.470 0.068 0.000 0.209 214 S C 0.061 174.760 174.600 0.165 0.000 0.869 214 S CA 0.066 58.343 58.200 0.129 0.000 0.820 214 S CB 0.488 63.749 63.200 0.101 0.000 0.834 214 S HN 0.880 nan 8.310 nan 0.000 0.622 215 W N -0.091 121.050 121.300 -0.265 0.000 2.962 215 W HA 0.653 5.353 4.660 0.067 0.000 0.405 215 W C -0.394 175.943 176.519 -0.302 0.000 1.121 215 W CA -0.396 56.795 57.345 -0.256 0.000 1.164 215 W CB 0.303 29.610 29.460 -0.255 0.000 1.489 215 W HN 0.642 nan 8.180 nan 0.000 0.599 216 G N 0.128 108.970 108.800 0.071 0.000 2.328 216 G HA2 0.392 4.393 3.960 0.068 0.000 0.295 216 G HA3 0.392 4.393 3.960 0.068 0.000 0.295 216 G C -2.037 173.003 174.900 0.233 0.000 1.413 216 G CA -0.254 44.783 45.100 -0.105 0.000 0.817 216 G HN 0.631 nan 8.290 nan 0.000 0.546 220 c N 0.941 119.574 118.600 0.055 0.000 3.370 220 c HA 0.789 5.400 4.570 0.068 0.000 0.190 220 c C -0.555 173.562 174.090 0.045 0.000 1.647 220 c CA -0.628 55.730 56.329 0.048 0.000 1.277 220 c CB -0.735 41.796 42.510 0.034 0.000 2.037 220 c HN 0.603 nan 8.230 nan 0.000 0.537 221 Q N 0.247 120.078 119.800 0.051 0.000 2.852 221 Q HA 0.143 4.524 4.340 0.068 0.000 0.250 221 Q C -1.049 174.971 176.000 0.033 0.000 0.988 221 Q CA -0.503 55.324 55.803 0.038 0.000 0.905 221 Q CB 0.896 29.658 28.738 0.039 0.000 1.896 221 Q HN 0.432 nan 8.270 nan 0.000 0.464 222 K N 2.031 122.444 120.400 0.022 0.000 2.484 222 K HA 0.105 4.466 4.320 0.068 0.000 0.280 222 K C 0.325 176.921 176.600 -0.007 0.000 1.013 222 K CA 0.776 57.072 56.287 0.015 0.000 1.029 222 K CB 0.119 32.624 32.500 0.009 0.000 0.902 222 K HN 0.588 nan 8.250 nan 0.000 0.481 223 N N 2.548 121.240 118.700 -0.012 0.000 2.753 223 N HA -0.187 4.593 4.740 0.068 0.000 0.251 223 N C -1.164 174.268 175.510 -0.129 0.000 1.097 223 N CA 0.934 53.950 53.050 -0.057 0.000 0.786 223 N CB -0.396 38.053 38.487 -0.064 0.000 1.137 223 N HN 0.550 nan 8.380 nan 0.000 0.566 224 K N 0.076 120.430 120.400 -0.076 0.000 2.842 224 K HA 0.298 4.659 4.320 0.068 0.000 0.176 224 K C -2.301 174.341 176.600 0.069 0.000 1.080 224 K CA -1.093 55.141 56.287 -0.088 0.000 0.954 224 K CB 2.028 34.527 32.500 -0.000 0.000 1.203 224 K HN 0.138 nan 8.250 nan 0.000 0.611 225 P HA 0.056 nan 4.420 nan 0.000 0.274 225 P C 0.427 177.770 177.300 0.072 0.000 1.260 225 P CA -0.159 63.003 63.100 0.103 0.000 0.793 225 P CB 0.814 32.566 31.700 0.087 0.000 1.048 226 G N -0.580 108.227 108.800 0.012 0.000 2.503 226 G HA2 0.438 4.439 3.960 0.068 0.000 0.257 226 G HA3 0.438 4.439 3.960 0.068 0.000 0.257 226 G C -0.648 173.906 174.900 -0.577 0.000 1.214 226 G CA -0.419 44.513 45.100 -0.280 0.000 0.839 226 G HN 0.337 nan 8.290 nan 0.000 0.559 227 V N 1.573 120.822 119.914 -1.109 0.000 2.513 227 V HA 0.501 4.662 4.120 0.068 0.000 0.299 227 V C -0.972 174.343 176.094 -1.300 0.000 1.035 227 V CA -0.610 60.978 62.300 -1.186 0.000 0.889 227 V CB 0.986 31.693 31.823 -1.860 0.000 0.988 227 V HN 0.644 nan 8.190 nan 0.000 0.440 228 Y N 0.540 120.411 120.300 -0.714 0.000 2.499 228 Y HA 0.490 5.079 4.550 0.066 0.000 0.347 228 Y C 0.705 176.283 175.900 -0.537 0.000 0.987 228 Y CA -0.938 56.755 58.100 -0.680 0.000 1.044 228 Y CB 1.851 39.681 38.460 -1.050 0.000 1.245 228 Y HN 0.517 nan 8.280 nan 0.000 0.461 229 T N 2.391 116.899 114.554 -0.076 0.000 2.834 229 T HA 0.065 4.456 4.350 0.068 0.000 0.298 229 T C 0.059 174.887 174.700 0.212 0.000 0.966 229 T CA -0.493 61.647 62.100 0.067 0.000 1.141 229 T CB 0.105 69.003 68.868 0.051 0.000 0.905 229 T HN 0.379 nan 8.240 nan 0.000 0.535 230 K N 4.094 124.709 120.400 0.358 0.000 2.167 230 K HA 0.168 4.529 4.320 0.068 0.000 0.275 230 K C 1.116 177.976 176.600 0.433 0.000 1.103 230 K CA -0.313 56.276 56.287 0.504 0.000 0.963 230 K CB -0.202 32.540 32.500 0.404 0.000 1.243 230 K HN 0.395 nan 8.250 nan 0.000 0.407 231 V N 3.272 123.420 119.914 0.390 0.000 2.392 231 V HA -0.377 3.784 4.120 0.068 0.000 0.249 231 V C 2.353 178.615 176.094 0.279 0.000 1.059 231 V CA 1.999 64.510 62.300 0.351 0.000 1.051 231 V CB -1.001 30.958 31.823 0.227 0.000 0.658 231 V HN 1.009 nan 8.190 nan 0.000 0.455 232 c N 0.448 119.144 118.600 0.161 0.000 2.409 232 c HA -0.120 4.491 4.570 0.068 0.000 0.284 232 c C 2.261 176.371 174.090 0.033 0.000 1.354 232 c CA 0.790 57.165 56.329 0.076 0.000 1.787 232 c CB -1.717 40.805 42.510 0.020 0.000 1.900 232 c HN 0.584 nan 8.230 nan 0.000 0.520 233 N N 0.055 118.739 118.700 -0.026 0.000 2.494 233 N HA 0.045 4.826 4.740 0.068 0.000 0.182 233 N C 0.702 175.970 175.510 -0.403 0.000 1.076 233 N CA 0.973 53.864 53.050 -0.265 0.000 0.908 233 N CB -0.359 37.844 38.487 -0.474 0.000 0.967 233 N HN 0.779 nan 8.380 nan 0.000 0.449 234 Y N -1.082 119.282 120.300 0.107 0.000 2.531 234 Y HA 0.256 4.847 4.550 0.069 0.000 0.249 234 Y C 1.794 177.830 175.900 0.226 0.000 1.168 234 Y CA -0.301 57.914 58.100 0.192 0.000 1.226 234 Y CB 0.183 38.769 38.460 0.210 0.000 1.177 234 Y HN -0.212 nan 8.280 nan 0.000 0.527 235 V N -0.664 119.388 119.914 0.230 0.000 2.287 235 V HA -0.320 3.841 4.120 0.068 0.000 0.248 235 V C 2.114 178.285 176.094 0.127 0.000 1.053 235 V CA 2.502 64.893 62.300 0.152 0.000 1.027 235 V CB -0.743 31.129 31.823 0.081 0.000 0.646 235 V HN 0.377 nan 8.190 nan 0.000 0.447 236 S N -1.479 114.297 115.700 0.127 0.000 2.368 236 S HA -0.258 4.253 4.470 0.068 0.000 0.225 236 S C 1.502 176.184 174.600 0.137 0.000 1.030 236 S CA 1.848 60.107 58.200 0.098 0.000 0.999 236 S CB -0.504 62.750 63.200 0.090 0.000 0.844 236 S HN 0.776 nan 8.310 nan 0.000 0.459 237 W N 2.347 123.688 121.300 0.068 0.000 2.355 237 W HA -0.066 4.634 4.660 0.067 0.000 0.309 237 W C 1.719 178.254 176.519 0.027 0.000 1.206 237 W CA 1.040 58.435 57.345 0.083 0.000 1.284 237 W CB -0.520 29.075 29.460 0.225 0.000 1.145 237 W HN 0.181 nan 8.180 nan 0.000 0.502 238 I N 0.837 121.461 120.570 0.089 0.000 2.127 238 I HA -0.376 3.835 4.170 0.068 0.000 0.241 238 I C 2.448 178.354 176.117 -0.351 0.000 1.075 238 I CA 1.874 63.047 61.300 -0.212 0.000 1.334 238 I CB -0.685 37.326 38.000 0.017 0.000 1.040 238 I HN -0.040 nan 8.210 nan 0.000 0.405 239 K N 0.368 120.653 120.400 -0.192 0.000 2.026 239 K HA -0.222 4.139 4.320 0.068 0.000 0.208 239 K C 2.184 178.636 176.600 -0.247 0.000 1.048 239 K CA 1.478 57.643 56.287 -0.204 0.000 0.929 239 K CB -0.207 32.231 32.500 -0.103 0.000 0.713 239 K HN 0.403 nan 8.250 nan 0.000 0.439 240 Q N -0.128 119.538 119.800 -0.223 0.000 2.119 240 Q HA -0.108 4.273 4.340 0.068 0.000 0.201 240 Q C 2.037 177.849 176.000 -0.313 0.000 0.972 240 Q CA 1.701 57.378 55.803 -0.211 0.000 0.847 240 Q CB -0.032 28.626 28.738 -0.133 0.000 0.903 240 Q HN 0.309 nan 8.270 nan 0.000 0.433 241 T N 1.086 115.327 114.554 -0.522 0.000 2.777 241 T HA -0.063 4.328 4.350 0.068 0.000 0.266 241 T C 1.862 176.237 174.700 -0.541 0.000 1.040 241 T CA 0.808 62.553 62.100 -0.592 0.000 1.141 241 T CB -0.115 68.150 68.868 -1.006 0.000 0.868 241 T HN 0.192 nan 8.240 nan 0.000 0.444 242 I N 1.411 121.552 120.570 -0.715 0.000 2.226 242 I HA -0.171 4.040 4.170 0.068 0.000 0.245 242 I C 2.897 178.793 176.117 -0.368 0.000 1.100 242 I CA 1.046 61.816 61.300 -0.883 0.000 1.374 242 I CB -0.433 36.947 38.000 -1.035 0.000 1.057 242 I HN 0.200 nan 8.210 nan 0.000 0.413 243 A N 0.485 123.143 122.820 -0.269 0.000 1.972 243 A HA -0.172 4.189 4.320 0.068 0.000 0.219 243 A C 2.298 179.837 177.584 -0.077 0.000 1.169 243 A CA 1.947 53.904 52.037 -0.133 0.000 0.635 243 A CB -0.549 18.380 19.000 -0.118 0.000 0.810 243 A HN 0.529 nan 8.150 nan 0.000 0.446 244 S N -1.012 114.630 115.700 -0.097 0.000 2.575 244 S HA 0.182 4.693 4.470 0.068 0.000 0.215 244 S C 0.518 175.122 174.600 0.007 0.000 0.966 244 S CA -0.536 57.637 58.200 -0.046 0.000 0.911 244 S CB -0.093 63.069 63.200 -0.063 0.000 0.780 244 S HN 0.510 nan 8.310 nan 0.000 0.514 245 N N 0.000 118.733 118.700 0.056 0.000 1.763 245 N HA 0.000 4.781 4.740 0.068 0.000 0.220 245 N CA 0.000 53.155 53.050 0.175 0.000 0.885 245 N CB 0.000 38.673 38.487 0.309 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667