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 3btq_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 61.296 61.300 -0.007 0.000 1.566 16 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 17 V N 4.342 124.261 119.914 0.009 0.000 2.439 17 V HA 0.674 4.794 4.120 0.000 0.000 0.282 17 V C 1.165 177.267 176.094 0.014 0.000 1.039 17 V CA 0.603 62.905 62.300 0.003 0.000 0.913 17 V CB 1.269 33.098 31.823 0.011 0.000 0.983 17 V HN 1.135 nan 8.190 nan 0.000 0.460 18 G N 3.588 112.390 108.800 0.004 0.000 2.147 18 G HA2 -0.148 3.813 3.960 0.000 0.000 0.244 18 G HA3 -0.148 3.813 3.960 0.000 0.000 0.244 18 G C 0.468 175.388 174.900 0.034 0.000 1.005 18 G CA 0.218 45.323 45.100 0.008 0.000 0.713 18 G HN 1.279 nan 8.290 nan 0.000 0.515 19 G N -0.696 108.121 108.800 0.029 0.000 2.641 19 G HA2 0.878 4.838 3.960 0.000 0.000 0.239 19 G HA3 0.878 4.838 3.960 0.000 0.000 0.239 19 G C -0.347 174.620 174.900 0.112 0.000 1.402 19 G CA -0.357 44.770 45.100 0.045 0.000 1.046 19 G HN 1.394 nan 8.290 nan 0.000 0.565 20 Y N -3.283 117.002 120.300 -0.026 0.000 2.588 20 Y HA 0.655 5.205 4.550 0.000 0.000 0.343 20 Y C -0.240 175.638 175.900 -0.036 0.000 1.065 20 Y CA -1.397 56.688 58.100 -0.026 0.000 1.038 20 Y CB 0.569 39.016 38.460 -0.021 0.000 1.297 20 Y HN 0.420 nan 8.280 nan 0.000 0.467 21 T N 1.905 116.491 114.554 0.053 0.000 2.784 21 T HA 0.066 4.416 4.350 0.000 0.000 0.291 21 T C 0.869 175.565 174.700 -0.006 0.000 0.942 21 T CA -0.113 61.972 62.100 -0.024 0.000 1.161 21 T CB 0.110 69.001 68.868 0.037 0.000 0.885 21 T HN 0.917 nan 8.240 nan 0.000 0.534 22 c N 2.772 121.273 118.600 -0.165 0.000 2.429 22 c HA 0.329 4.899 4.570 0.000 0.000 0.277 22 c C 1.700 175.800 174.090 0.017 0.000 1.262 22 c CA 0.392 56.658 56.329 -0.106 0.000 1.733 22 c CB -1.664 40.726 42.510 -0.200 0.000 2.010 22 c HN 1.243 nan 8.230 nan 0.000 0.483 23 G N -0.764 108.035 108.800 -0.002 0.000 2.742 23 G HA2 0.425 4.385 3.960 0.000 0.000 0.686 23 G HA3 0.425 4.385 3.960 0.000 0.000 0.686 23 G C -0.474 174.430 174.900 0.007 0.000 1.220 23 G CA -0.490 44.623 45.100 0.022 0.000 0.783 23 G HN 1.070 nan 8.290 nan 0.000 0.646 24 A N 2.204 125.037 122.820 0.022 0.000 2.561 24 A HA 0.444 4.765 4.320 0.000 0.000 0.251 24 A C 1.474 179.068 177.584 0.017 0.000 1.062 24 A CA 1.129 53.183 52.037 0.029 0.000 0.761 24 A CB -0.264 18.758 19.000 0.037 0.000 0.986 24 A HN 2.010 nan 8.150 nan 0.000 0.510 25 N N 1.298 120.006 118.700 0.013 0.000 2.708 25 N HA -0.197 4.544 4.740 0.000 0.000 0.249 25 N C 0.853 176.348 175.510 -0.025 0.000 1.097 25 N CA 1.544 54.593 53.050 -0.003 0.000 0.710 25 N CB -1.742 36.756 38.487 0.018 0.000 1.032 25 N HN 1.069 nan 8.380 nan 0.000 0.551 26 T N -4.379 110.149 114.554 -0.044 0.000 3.081 26 T HA 0.222 4.572 4.350 0.000 0.000 0.255 26 T C 0.811 175.456 174.700 -0.092 0.000 1.113 26 T CA 0.310 62.389 62.100 -0.036 0.000 1.082 26 T CB 0.498 69.361 68.868 -0.010 0.000 0.939 26 T HN 0.034 nan 8.240 nan 0.000 0.506 27 V N 2.800 122.592 119.914 -0.203 0.000 2.320 27 V HA 0.310 4.431 4.120 0.000 0.000 0.257 27 V C -2.005 173.784 176.094 -0.508 0.000 0.996 27 V CA -1.584 60.428 62.300 -0.481 0.000 0.928 27 V CB 1.109 32.622 31.823 -0.517 0.000 1.169 27 V HN 0.117 nan 8.190 nan 0.000 0.475 28 P HA -0.146 nan 4.420 nan 0.000 0.221 28 P C 1.087 178.354 177.300 -0.054 0.000 1.145 28 P CA 1.284 64.325 63.100 -0.099 0.000 0.795 28 P CB -0.043 31.672 31.700 0.026 0.000 0.775 29 Y N -1.934 118.393 120.300 0.044 0.000 2.482 29 Y HA 0.310 4.860 4.550 0.000 0.000 0.270 29 Y C 1.023 176.959 175.900 0.060 0.000 1.152 29 Y CA -0.901 57.229 58.100 0.051 0.000 1.292 29 Y CB -1.250 37.235 38.460 0.042 0.000 1.070 29 Y HN -0.156 nan 8.280 nan 0.000 0.528 30 Q N 2.762 122.429 119.800 -0.221 0.000 2.304 30 Q HA 0.432 4.772 4.340 0.000 0.000 0.260 30 Q C -0.470 175.608 176.000 0.129 0.000 0.965 30 Q CA -0.417 55.353 55.803 -0.056 0.000 0.898 30 Q CB 1.285 29.873 28.738 -0.249 0.000 1.196 30 Q HN 0.353 nan 8.270 nan 0.000 0.402 31 V N 0.783 120.816 119.914 0.199 0.000 3.074 31 V HA 0.855 4.975 4.120 0.000 0.000 0.314 31 V C -0.808 175.458 176.094 0.287 0.000 1.117 31 V CA -0.695 61.732 62.300 0.212 0.000 1.014 31 V CB 2.078 33.965 31.823 0.108 0.000 1.057 31 V HN 0.735 nan 8.190 nan 0.000 0.438 32 S N 2.576 118.354 115.700 0.128 0.000 2.454 32 S HA 0.715 5.186 4.470 0.000 0.000 0.306 32 S C -0.741 173.743 174.600 -0.194 0.000 1.100 32 S CA -0.766 57.444 58.200 0.018 0.000 1.087 32 S CB 0.786 63.842 63.200 -0.241 0.000 1.019 32 S HN 0.808 nan 8.310 nan 0.000 0.480 33 L N 5.227 126.202 121.223 -0.413 0.000 2.264 33 L HA 0.510 4.850 4.340 0.000 0.000 0.289 33 L C 0.591 177.111 176.870 -0.583 0.000 1.044 33 L CA -0.651 53.861 54.840 -0.546 0.000 0.807 33 L CB 0.952 42.492 42.059 -0.865 0.000 1.192 33 L HN 0.674 nan 8.230 nan 0.000 0.425 38 G N 0.562 109.228 108.800 -0.224 0.000 2.218 38 G HA2 -0.056 3.904 3.960 0.000 0.000 0.216 38 G HA3 -0.056 3.904 3.960 0.000 0.000 0.216 38 G C -0.202 174.746 174.900 0.080 0.000 0.994 38 G CA 0.596 45.669 45.100 -0.046 0.000 0.637 38 G HN 2.005 nan 8.290 nan 0.000 0.505 39 Y N -2.347 117.935 120.300 -0.031 0.000 2.687 39 Y HA 0.676 5.226 4.550 0.000 0.000 0.338 39 Y C -0.460 175.465 175.900 0.042 0.000 1.189 39 Y CA -1.323 56.764 58.100 -0.021 0.000 1.097 39 Y CB 0.079 38.524 38.460 -0.026 0.000 1.342 39 Y HN 0.453 nan 8.280 nan 0.000 0.461 40 H N 2.477 121.551 119.070 0.007 0.000 2.975 40 H HA 0.286 4.842 4.556 0.000 0.000 0.303 40 H C 0.003 175.389 175.328 0.095 0.000 1.023 40 H CA 0.618 56.615 56.048 -0.084 0.000 1.473 40 H CB 0.471 30.146 29.762 -0.146 0.000 1.498 40 H HN 0.648 nan 8.280 nan 0.000 0.549 41 F N 1.371 120.982 119.950 -0.565 0.000 2.789 41 F HA 0.432 4.959 4.527 0.000 0.000 0.320 41 F C -0.399 175.204 175.800 -0.329 0.000 1.079 41 F CA -0.773 57.056 58.000 -0.285 0.000 1.205 41 F CB -0.045 38.817 39.000 -0.230 0.000 1.046 41 F HN 0.442 nan 8.300 nan 0.000 0.586 42 c N 0.334 118.195 118.600 -1.232 0.000 3.312 42 c HA 0.764 5.334 4.570 0.000 0.000 0.332 42 c C 0.618 174.392 174.090 -0.527 0.000 1.340 42 c CA -0.540 55.376 56.329 -0.687 0.000 1.265 42 c CB 1.188 43.307 42.510 -0.652 0.000 1.563 42 c HN 0.698 nan 8.230 nan 0.000 0.471 43 G N -0.261 108.475 108.800 -0.106 0.000 2.642 43 G HA2 0.856 4.817 3.960 0.000 0.000 0.291 43 G HA3 0.856 4.817 3.960 0.000 0.000 0.291 43 G C -0.334 174.566 174.900 0.000 0.000 1.345 43 G CA 0.102 45.254 45.100 0.088 0.000 1.043 43 G HN 1.526 nan 8.290 nan 0.000 0.528 44 G N -1.938 106.906 108.800 0.074 0.000 2.466 44 G HA2 0.512 4.472 3.960 0.000 0.000 0.291 44 G HA3 0.512 4.472 3.960 0.000 0.000 0.291 44 G C -1.371 173.604 174.900 0.126 0.000 1.460 44 G CA -0.289 44.850 45.100 0.065 0.000 0.791 44 G HN 0.881 nan 8.290 nan 0.000 0.505 45 S N -0.711 115.073 115.700 0.139 0.000 2.500 45 S HA 0.573 5.043 4.470 0.000 0.000 0.301 45 S C -0.797 173.905 174.600 0.170 0.000 1.092 45 S CA -0.526 57.792 58.200 0.197 0.000 1.030 45 S CB 1.764 65.072 63.200 0.180 0.000 1.031 45 S HN 0.772 nan 8.310 nan 0.000 0.483 46 L N 4.653 125.994 121.223 0.197 0.000 2.278 46 L HA 0.486 4.827 4.340 0.000 0.000 0.287 46 L C 0.355 177.314 176.870 0.148 0.000 1.072 46 L CA 0.170 55.109 54.840 0.166 0.000 0.819 46 L CB 0.090 42.246 42.059 0.160 0.000 1.176 46 L HN 0.805 nan 8.230 nan 0.000 0.435 47 I N 1.549 122.201 120.570 0.137 0.000 4.082 47 I HA 0.442 4.613 4.170 0.000 0.000 0.337 47 I C 0.093 176.272 176.117 0.102 0.000 1.352 47 I CA -0.195 61.163 61.300 0.096 0.000 1.097 47 I CB -0.024 38.020 38.000 0.073 0.000 1.048 47 I HN 0.605 nan 8.210 nan 0.000 0.393 48 N N 0.955 119.743 118.700 0.147 0.000 3.043 48 N HA 0.029 4.769 4.740 0.000 0.000 0.243 48 N C 0.425 176.029 175.510 0.157 0.000 1.347 48 N CA 0.502 53.647 53.050 0.159 0.000 0.896 48 N CB 1.893 40.520 38.487 0.234 0.000 1.501 48 N HN 0.039 nan 8.380 nan 0.000 0.504 49 S N 1.121 116.896 115.700 0.124 0.000 2.469 49 S HA -0.159 4.312 4.470 0.000 0.000 0.238 49 S C 1.126 175.765 174.600 0.065 0.000 0.998 49 S CA 1.255 59.507 58.200 0.087 0.000 0.957 49 S CB -0.008 63.231 63.200 0.066 0.000 0.764 49 S HN 0.684 nan 8.310 nan 0.000 0.514 50 Q N -1.205 118.652 119.800 0.095 0.000 2.127 50 Q HA 0.331 4.671 4.340 0.000 0.000 0.222 50 Q C -1.321 174.526 176.000 -0.256 0.000 0.794 50 Q CA -0.479 55.283 55.803 -0.069 0.000 1.010 50 Q CB 0.684 29.369 28.738 -0.087 0.000 1.170 50 Q HN 0.640 nan 8.270 nan 0.000 0.479 51 W N -0.288 121.017 121.300 0.008 0.000 2.915 51 W HA 0.631 5.291 4.660 0.000 0.000 0.337 51 W C -1.016 175.514 176.519 0.018 0.000 1.102 51 W CA -0.676 56.671 57.345 0.004 0.000 1.224 51 W CB 1.691 31.142 29.460 -0.014 0.000 1.416 51 W HN -0.326 nan 8.180 nan 0.000 0.503 52 V N 3.171 123.249 119.914 0.272 0.000 2.789 52 V HA 0.575 4.695 4.120 0.000 0.000 0.311 52 V C -1.009 175.200 176.094 0.192 0.000 1.073 52 V CA -1.170 61.237 62.300 0.178 0.000 0.921 52 V CB 1.938 33.816 31.823 0.092 0.000 1.009 52 V HN 0.326 nan 8.190 nan 0.000 0.426 53 V N 3.823 123.828 119.914 0.151 0.000 2.513 53 V HA 0.915 5.035 4.120 0.000 0.000 0.299 53 V C -0.110 176.039 176.094 0.091 0.000 1.035 53 V CA 0.515 62.896 62.300 0.136 0.000 0.889 53 V CB 1.940 33.840 31.823 0.130 0.000 0.988 53 V HN 1.070 nan 8.190 nan 0.000 0.440 54 S N 4.272 120.010 115.700 0.064 0.000 2.843 54 S HA 0.870 5.340 4.470 0.000 0.000 0.301 54 S C -0.540 174.035 174.600 -0.041 0.000 1.206 54 S CA -0.003 58.200 58.200 0.004 0.000 0.875 54 S CB 1.430 64.610 63.200 -0.033 0.000 1.248 54 S HN 1.606 nan 8.310 nan 0.000 0.555 55 A N 0.544 123.284 122.820 -0.134 0.000 2.304 55 A HA 0.764 5.084 4.320 0.000 0.000 0.301 55 A C 1.175 178.585 177.584 -0.290 0.000 1.132 55 A CA 0.171 52.069 52.037 -0.232 0.000 0.819 55 A CB 0.419 19.169 19.000 -0.416 0.000 1.094 55 A HN 1.394 nan 8.150 nan 0.000 0.492 56 A N 0.848 123.450 122.820 -0.363 0.000 1.972 56 A HA -0.132 4.188 4.320 0.000 0.000 0.219 56 A C 1.699 179.012 177.584 -0.452 0.000 1.169 56 A CA 1.696 53.419 52.037 -0.522 0.000 0.635 56 A CB -0.946 17.392 19.000 -1.103 0.000 0.810 56 A HN 1.055 nan 8.150 nan 0.000 0.446 57 H N -2.350 116.543 119.070 -0.295 0.000 2.559 57 H HA 0.020 4.576 4.556 0.000 0.000 0.273 57 H C 1.162 176.533 175.328 0.071 0.000 1.000 57 H CA 1.118 57.145 56.048 -0.035 0.000 1.195 57 H CB -0.623 29.188 29.762 0.082 0.000 1.368 57 H HN 0.392 nan 8.280 nan 0.000 0.592 58 c N 1.210 119.677 118.600 -0.221 0.000 2.673 58 c HA 0.082 4.652 4.570 0.000 0.000 0.274 58 c C 0.693 174.879 174.090 0.160 0.000 1.276 58 c CA -0.715 55.625 56.329 0.019 0.000 1.701 58 c CB -2.326 40.116 42.510 -0.113 0.000 1.836 58 c HN 0.529 nan 8.230 nan 0.000 0.596 59 Y N 2.972 123.274 120.300 0.003 0.000 2.620 59 Y HA 0.344 4.894 4.550 0.000 0.000 0.330 59 Y C 0.297 176.198 175.900 0.001 0.000 1.186 59 Y CA 0.864 58.972 58.100 0.012 0.000 1.467 59 Y CB -0.008 38.442 38.460 -0.017 0.000 1.262 59 Y HN 0.261 nan 8.280 nan 0.000 0.550 60 K N 3.198 123.033 120.400 -0.942 0.000 2.575 60 K HA 0.448 4.768 4.320 0.000 0.000 0.279 60 K C -1.171 174.972 176.600 -0.761 0.000 0.969 60 K CA -0.729 55.103 56.287 -0.758 0.000 0.868 60 K CB 1.431 33.532 32.500 -0.666 0.000 1.457 60 K HN 0.691 nan 8.250 nan 0.000 0.426 61 S N 0.266 115.668 115.700 -0.496 0.000 2.652 61 S HA 0.559 5.029 4.470 0.000 0.000 0.270 61 S C 0.710 175.169 174.600 -0.235 0.000 1.243 61 S CA 0.284 58.303 58.200 -0.302 0.000 0.999 61 S CB 1.243 64.347 63.200 -0.161 0.000 0.973 61 S HN 1.147 nan 8.310 nan 0.000 0.544 62 G N 0.870 109.576 108.800 -0.156 0.000 2.246 62 G HA2 -0.216 3.744 3.960 0.000 0.000 0.273 62 G HA3 -0.216 3.744 3.960 0.000 0.000 0.273 62 G C -0.119 174.704 174.900 -0.129 0.000 1.055 62 G CA 0.149 45.173 45.100 -0.127 0.000 0.851 62 G HN 0.828 nan 8.290 nan 0.000 0.500 63 I N 0.120 120.623 120.570 -0.111 0.000 2.496 63 I HA 0.238 4.408 4.170 0.000 0.000 0.285 63 I C 0.733 176.812 176.117 -0.063 0.000 1.080 63 I CA 0.051 61.317 61.300 -0.056 0.000 1.404 63 I CB 1.345 39.337 38.000 -0.012 0.000 1.403 63 I HN 0.324 nan 8.210 nan 0.000 0.539 64 Q N 6.067 125.822 119.800 -0.075 0.000 2.322 64 Q HA 0.463 4.803 4.340 0.000 0.000 0.265 64 Q C -1.539 174.384 176.000 -0.128 0.000 0.985 64 Q CA -0.711 55.033 55.803 -0.099 0.000 0.849 64 Q CB 1.995 30.654 28.738 -0.131 0.000 1.274 64 Q HN 0.489 nan 8.270 nan 0.000 0.449 65 V N 4.853 124.710 119.914 -0.094 0.000 2.465 65 V HA 0.445 4.566 4.120 0.000 0.000 0.279 65 V C -0.148 175.899 176.094 -0.078 0.000 1.045 65 V CA -0.432 61.815 62.300 -0.089 0.000 0.938 65 V CB 1.311 33.107 31.823 -0.045 0.000 0.986 65 V HN 0.745 nan 8.190 nan 0.000 0.467 66 R N 4.868 125.297 120.500 -0.117 0.000 2.360 66 R HA 0.651 4.991 4.340 0.000 0.000 0.318 66 R C -1.358 174.973 176.300 0.052 0.000 0.950 66 R CA -0.655 55.402 56.100 -0.071 0.000 0.837 66 R CB 1.421 31.503 30.300 -0.365 0.000 1.165 66 R HN 0.458 nan 8.270 nan 0.000 0.458 70 E N 0.458 120.763 120.200 0.174 0.000 2.331 70 E HA 0.392 4.742 4.350 0.000 0.000 0.272 70 E C 0.119 176.905 176.600 0.311 0.000 1.036 70 E CA -0.122 56.389 56.400 0.185 0.000 0.864 70 E CB 2.544 32.271 29.700 0.045 0.000 1.035 70 E HN 0.228 nan 8.360 nan 0.000 0.408 71 D N 0.811 121.360 120.400 0.249 0.000 3.163 71 D HA -0.071 4.569 4.640 0.000 0.000 0.228 71 D C -0.136 176.354 176.300 0.317 0.000 1.521 71 D CA -0.110 54.065 54.000 0.292 0.000 1.334 71 D CB 0.220 41.111 40.800 0.151 0.000 1.126 71 D HN 0.244 nan 8.370 nan 0.000 0.304 72 N N 1.254 120.046 118.700 0.153 0.000 2.402 72 N HA 0.083 4.824 4.740 0.000 0.000 0.252 72 N C 1.153 176.649 175.510 -0.024 0.000 1.118 72 N CA -0.079 53.026 53.050 0.092 0.000 0.945 72 N CB 0.518 39.042 38.487 0.062 0.000 1.147 72 N HN 0.445 nan 8.380 nan 0.000 0.495 73 I N 0.356 120.812 120.570 -0.191 0.000 3.176 73 I HA 0.012 4.183 4.170 0.000 0.000 0.275 73 I C 0.590 176.596 176.117 -0.186 0.000 1.298 73 I CA 0.526 61.605 61.300 -0.370 0.000 1.445 73 I CB -0.111 37.424 38.000 -0.775 0.000 1.075 73 I HN 0.208 nan 8.210 nan 0.000 0.482 74 N N 1.126 119.773 118.700 -0.088 0.000 2.282 74 N HA 0.150 4.890 4.740 0.000 0.000 0.185 74 N C 0.319 175.828 175.510 -0.002 0.000 1.099 74 N CA 0.578 53.605 53.050 -0.038 0.000 0.878 74 N CB 1.572 40.048 38.487 -0.017 0.000 0.993 74 N HN 0.415 nan 8.380 nan 0.000 0.481 75 V N -1.204 118.717 119.914 0.010 0.000 2.789 75 V HA 0.484 4.605 4.120 0.000 0.000 0.311 75 V C -0.372 175.747 176.094 0.042 0.000 1.073 75 V CA -0.821 61.495 62.300 0.027 0.000 0.921 75 V CB 2.282 34.119 31.823 0.023 0.000 1.009 75 V HN -0.259 nan 8.190 nan 0.000 0.426 76 V N 5.540 125.481 119.914 0.045 0.000 2.415 76 V HA 0.267 4.387 4.120 0.000 0.000 0.267 76 V C 1.131 177.233 176.094 0.012 0.000 1.042 76 V CA 0.364 62.685 62.300 0.035 0.000 1.000 76 V CB 0.382 32.209 31.823 0.006 0.000 1.015 76 V HN 1.082 nan 8.190 nan 0.000 0.478 77 E N 3.655 123.865 120.200 0.016 0.000 2.472 77 E HA 0.251 4.601 4.350 0.000 0.000 0.196 77 E C 1.635 178.233 176.600 -0.003 0.000 1.033 77 E CA 0.606 57.013 56.400 0.013 0.000 0.886 77 E CB 0.630 30.348 29.700 0.029 0.000 0.944 77 E HN 1.037 nan 8.360 nan 0.000 0.492 78 G N 0.365 109.151 108.800 -0.024 0.000 2.195 78 G HA2 -0.346 3.615 3.960 0.000 0.000 0.224 78 G HA3 -0.346 3.615 3.960 0.000 0.000 0.224 78 G C 0.668 175.547 174.900 -0.035 0.000 0.990 78 G CA 0.325 45.402 45.100 -0.038 0.000 0.639 78 G HN 0.423 nan 8.290 nan 0.000 0.514 79 N N 0.290 118.981 118.700 -0.015 0.000 2.203 79 N HA 0.522 5.262 4.740 0.000 0.000 0.207 79 N C 0.529 176.040 175.510 0.002 0.000 1.130 79 N CA 1.015 54.064 53.050 -0.003 0.000 0.861 79 N CB 0.097 38.595 38.487 0.019 0.000 1.005 79 N HN 0.628 nan 8.380 nan 0.000 0.507 80 E N 0.003 120.188 120.200 -0.024 0.000 2.374 80 E HA 0.434 4.784 4.350 0.000 0.000 0.260 80 E C -0.474 176.076 176.600 -0.083 0.000 1.101 80 E CA 0.016 56.413 56.400 -0.005 0.000 0.907 80 E CB 0.815 30.513 29.700 -0.003 0.000 1.014 80 E HN 0.472 nan 8.360 nan 0.000 0.427 81 Q N 1.262 121.088 119.800 0.043 0.000 2.295 81 Q HA 0.321 4.661 4.340 0.000 0.000 0.259 81 Q C -1.397 174.775 176.000 0.287 0.000 0.966 81 Q CA -0.515 55.310 55.803 0.038 0.000 0.763 81 Q CB 1.119 29.886 28.738 0.048 0.000 1.283 81 Q HN 0.346 nan 8.270 nan 0.000 0.445 82 F N 3.368 123.301 119.950 -0.028 0.000 2.404 82 F HA 0.568 5.095 4.527 0.000 0.000 0.354 82 F C 0.107 175.885 175.800 -0.037 0.000 1.122 82 F CA -1.258 56.720 58.000 -0.037 0.000 1.080 82 F CB 0.675 39.651 39.000 -0.040 0.000 1.131 82 F HN 0.344 nan 8.300 nan 0.000 0.471 83 I N 2.501 123.151 120.570 0.133 0.000 2.534 83 I HA 0.250 4.421 4.170 0.000 0.000 0.288 83 I C -0.164 175.954 176.117 0.001 0.000 1.077 83 I CA -0.732 60.597 61.300 0.048 0.000 1.051 83 I CB 2.297 40.307 38.000 0.017 0.000 1.234 83 I HN 0.496 nan 8.210 nan 0.000 0.425 84 S N 4.166 119.858 115.700 -0.013 0.000 2.603 84 S HA 0.713 5.183 4.470 0.000 0.000 0.268 84 S C 0.139 174.701 174.600 -0.062 0.000 1.317 84 S CA -0.808 57.368 58.200 -0.039 0.000 1.012 84 S CB 1.574 64.753 63.200 -0.035 0.000 0.926 84 S HN 0.707 nan 8.310 nan 0.000 0.539 85 A N 1.151 123.929 122.820 -0.070 0.000 2.354 85 A HA 0.551 4.871 4.320 0.000 0.000 0.269 85 A C 1.133 178.664 177.584 -0.089 0.000 1.109 85 A CA -0.227 51.755 52.037 -0.091 0.000 0.800 85 A CB 0.274 19.232 19.000 -0.070 0.000 1.045 85 A HN 1.214 nan 8.150 nan 0.000 0.489 86 S N 1.127 116.753 115.700 -0.123 0.000 2.497 86 S HA 0.257 4.727 4.470 0.000 0.000 0.221 86 S C 0.486 175.041 174.600 -0.075 0.000 1.037 86 S CA 0.225 58.366 58.200 -0.098 0.000 0.920 86 S CB 0.027 63.157 63.200 -0.117 0.000 0.800 86 S HN 0.664 nan 8.310 nan 0.000 0.505 87 K N 0.449 120.790 120.400 -0.098 0.000 2.527 87 K HA 0.608 4.928 4.320 0.000 0.000 0.260 87 K C -1.678 174.932 176.600 0.017 0.000 0.937 87 K CA -0.385 55.886 56.287 -0.027 0.000 0.826 87 K CB 2.351 34.832 32.500 -0.033 0.000 1.359 87 K HN -0.025 nan 8.250 nan 0.000 0.434 88 S N 2.123 117.895 115.700 0.119 0.000 2.774 88 S HA 0.462 4.932 4.470 0.000 0.000 0.297 88 S C -0.751 173.971 174.600 0.203 0.000 1.143 88 S CA -0.638 57.681 58.200 0.198 0.000 1.090 88 S CB 0.322 63.717 63.200 0.326 0.000 1.019 88 S HN 0.386 nan 8.310 nan 0.000 0.482 89 I N 3.353 124.052 120.570 0.215 0.000 2.330 89 I HA 0.349 4.519 4.170 0.000 0.000 0.286 89 I C -0.234 176.026 176.117 0.238 0.000 1.025 89 I CA -0.705 60.716 61.300 0.203 0.000 1.197 89 I CB 1.274 39.404 38.000 0.218 0.000 1.358 89 I HN 0.230 nan 8.210 nan 0.000 0.467 90 V N 5.439 125.431 119.914 0.130 0.000 2.607 90 V HA 0.093 4.213 4.120 0.000 0.000 0.289 90 V C 0.695 176.885 176.094 0.161 0.000 1.053 90 V CA -0.557 61.796 62.300 0.088 0.000 0.996 90 V CB 1.054 32.835 31.823 -0.069 0.000 0.995 90 V HN 0.612 nan 8.190 nan 0.000 0.476 91 H N 7.663 126.726 119.070 -0.012 0.000 3.125 91 H HA 0.013 4.569 4.556 0.000 0.000 0.310 91 H C -1.380 173.913 175.328 -0.059 0.000 0.980 91 H CA -0.933 54.972 56.048 -0.240 0.000 1.422 91 H CB 1.513 30.964 29.762 -0.518 0.000 1.432 91 H HN 0.425 nan 8.280 nan 0.000 0.577 92 P HA -0.115 nan 4.420 nan 0.000 0.218 92 P C 0.600 177.918 177.300 0.031 0.000 1.146 92 P CA 1.022 64.067 63.100 -0.092 0.000 0.813 92 P CB 0.371 31.997 31.700 -0.124 0.000 0.778 93 S N -2.084 113.738 115.700 0.203 0.000 2.575 93 S HA 0.076 4.547 4.470 0.000 0.000 0.237 93 S C 0.291 174.999 174.600 0.181 0.000 0.975 93 S CA -0.636 57.691 58.200 0.211 0.000 0.960 93 S CB -0.850 62.482 63.200 0.221 0.000 0.822 93 S HN 0.115 nan 8.310 nan 0.000 0.472 94 Y N 3.963 124.318 120.300 0.091 0.000 2.717 94 Y HA 0.201 4.751 4.550 0.000 0.000 0.330 94 Y C 0.112 176.010 175.900 -0.003 0.000 1.217 94 Y CA -0.396 57.710 58.100 0.011 0.000 1.506 94 Y CB 0.193 38.659 38.460 0.010 0.000 1.268 94 Y HN 0.069 nan 8.280 nan 0.000 0.561 95 N N 3.656 121.928 118.700 -0.714 0.000 2.479 95 N HA 0.082 4.822 4.740 0.000 0.000 0.261 95 N C 0.237 175.159 175.510 -0.981 0.000 0.979 95 N CA 0.269 52.934 53.050 -0.640 0.000 0.930 95 N CB 1.430 39.730 38.487 -0.313 0.000 1.172 95 N HN 0.792 nan 8.380 nan 0.000 0.499 96 S N 2.003 117.200 115.700 -0.838 0.000 2.453 96 S HA -0.114 4.356 4.470 0.000 0.000 0.231 96 S C 1.743 176.173 174.600 -0.284 0.000 1.005 96 S CA 1.259 59.153 58.200 -0.511 0.000 0.949 96 S CB -0.592 62.508 63.200 -0.167 0.000 0.774 96 S HN 0.669 nan 8.310 nan 0.000 0.510 97 N N 2.129 120.667 118.700 -0.270 0.000 2.197 97 N HA -0.038 4.702 4.740 0.000 0.000 0.184 97 N C 2.058 177.420 175.510 -0.247 0.000 1.030 97 N CA 1.635 54.560 53.050 -0.209 0.000 0.851 97 N CB -1.474 36.918 38.487 -0.159 0.000 1.003 97 N HN 0.757 nan 8.380 nan 0.000 0.430 98 T N -2.184 112.221 114.554 -0.248 0.000 3.067 98 T HA 0.257 4.608 4.350 0.000 0.000 0.257 98 T C 0.952 175.487 174.700 -0.274 0.000 1.105 98 T CA 0.790 62.746 62.100 -0.239 0.000 1.104 98 T CB -0.379 68.396 68.868 -0.156 0.000 0.925 98 T HN 0.681 nan 8.240 nan 0.000 0.498 99 L N -0.100 120.962 121.223 -0.269 0.000 4.759 99 L HA -0.177 4.163 4.340 0.000 0.000 0.419 99 L C 0.358 177.245 176.870 0.030 0.000 1.093 99 L CA 0.275 55.039 54.840 -0.127 0.000 1.037 99 L CB -2.729 39.156 42.059 -0.289 0.000 2.095 99 L HN 0.545 nan 8.230 nan 0.000 0.739 100 N N 1.659 120.334 118.700 -0.042 0.000 2.518 100 N HA 0.081 4.821 4.740 0.000 0.000 0.266 100 N C 0.521 176.069 175.510 0.064 0.000 1.196 100 N CA 0.188 53.256 53.050 0.029 0.000 0.947 100 N CB 0.345 38.825 38.487 -0.012 0.000 1.098 100 N HN 0.300 nan 8.380 nan 0.000 0.450 101 N N 1.732 120.472 118.700 0.068 0.000 2.783 101 N HA -0.183 4.557 4.740 0.000 0.000 0.247 101 N C -1.261 174.244 175.510 -0.008 0.000 1.089 101 N CA 0.519 53.510 53.050 -0.099 0.000 0.690 101 N CB -1.147 37.190 38.487 -0.250 0.000 0.991 101 N HN 0.679 nan 8.380 nan 0.000 0.552 102 D N 1.367 121.822 120.400 0.092 0.000 2.600 102 D HA 0.369 5.009 4.640 0.000 0.000 0.226 102 D C 0.051 176.268 176.300 -0.137 0.000 1.119 102 D CA 0.157 54.202 54.000 0.075 0.000 1.051 102 D CB -0.287 40.655 40.800 0.235 0.000 1.106 102 D HN 0.502 nan 8.370 nan 0.000 0.491 103 I N 1.822 122.244 120.570 -0.246 0.000 2.722 103 I HA 0.454 4.625 4.170 0.000 0.000 0.295 103 I C -1.693 174.389 176.117 -0.058 0.000 1.161 103 I CA -0.902 60.273 61.300 -0.209 0.000 1.032 103 I CB 1.770 39.509 38.000 -0.436 0.000 1.244 103 I HN 0.130 nan 8.210 nan 0.000 0.421 104 M N 7.637 127.273 119.600 0.060 0.000 2.470 104 M HA 0.540 5.021 4.480 0.000 0.000 0.285 104 M C -2.329 174.103 176.300 0.219 0.000 1.213 104 M CA -0.602 54.797 55.300 0.165 0.000 0.901 104 M CB 2.246 34.888 32.600 0.069 0.000 1.718 104 M HN 0.519 nan 8.290 nan 0.000 0.469 105 L N 4.910 126.300 121.223 0.280 0.000 2.329 105 L HA 0.646 4.986 4.340 0.000 0.000 0.279 105 L C -1.125 175.938 176.870 0.323 0.000 1.014 105 L CA -0.676 54.346 54.840 0.303 0.000 0.814 105 L CB 2.093 44.295 42.059 0.239 0.000 1.257 105 L HN 0.669 nan 8.230 nan 0.000 0.424 106 I N 3.169 123.903 120.570 0.272 0.000 2.418 106 I HA 0.325 4.495 4.170 0.000 0.000 0.287 106 I C -0.269 175.738 176.117 -0.182 0.000 1.008 106 I CA -0.591 60.752 61.300 0.071 0.000 1.104 106 I CB 1.965 39.984 38.000 0.031 0.000 1.264 106 I HN 0.510 nan 8.210 nan 0.000 0.438 107 K N 7.111 127.181 120.400 -0.551 0.000 2.201 107 K HA 0.537 4.857 4.320 0.000 0.000 0.278 107 K C -0.809 175.461 176.600 -0.551 0.000 1.027 107 K CA -0.545 55.065 56.287 -1.129 0.000 0.909 107 K CB 0.957 32.642 32.500 -1.358 0.000 1.062 107 K HN 0.561 nan 8.250 nan 0.000 0.465 108 L N 4.412 125.349 121.223 -0.476 0.000 2.417 108 L HA 0.139 4.480 4.340 0.000 0.000 0.268 108 L C 1.543 178.281 176.870 -0.219 0.000 1.158 108 L CA -0.173 54.516 54.840 -0.250 0.000 0.819 108 L CB 0.805 42.764 42.059 -0.167 0.000 1.112 108 L HN 0.789 nan 8.230 nan 0.000 0.458 109 K N 0.815 121.132 120.400 -0.138 0.000 2.147 109 K HA -0.096 4.224 4.320 0.000 0.000 0.205 109 K C 0.412 176.961 176.600 -0.086 0.000 1.049 109 K CA 1.085 57.309 56.287 -0.104 0.000 0.936 109 K CB 0.250 32.709 32.500 -0.067 0.000 0.722 109 K HN 0.782 nan 8.250 nan 0.000 0.446 110 S N -1.542 114.112 115.700 -0.076 0.000 2.618 110 S HA 0.681 5.152 4.470 0.000 0.000 0.277 110 S C -0.885 173.683 174.600 -0.053 0.000 1.138 110 S CA -1.046 57.121 58.200 -0.054 0.000 0.844 110 S CB 1.856 65.037 63.200 -0.032 0.000 1.127 110 S HN 0.138 nan 8.310 nan 0.000 0.474 111 A N 0.953 123.753 122.820 -0.033 0.000 2.425 111 A HA 0.716 5.036 4.320 0.000 0.000 0.249 111 A C 0.693 178.275 177.584 -0.003 0.000 1.084 111 A CA -0.111 51.916 52.037 -0.017 0.000 0.781 111 A CB -0.461 18.540 19.000 0.003 0.000 1.019 111 A HN 1.622 nan 8.150 nan 0.000 0.490 112 A N 1.514 124.339 122.820 0.009 0.000 2.386 112 A HA 0.594 4.914 4.320 0.000 0.000 0.248 112 A C 0.832 178.430 177.584 0.024 0.000 1.082 112 A CA 0.351 52.400 52.037 0.021 0.000 0.789 112 A CB -0.142 18.879 19.000 0.036 0.000 1.025 112 A HN 1.895 nan 8.150 nan 0.000 0.490 113 S N 1.627 117.339 115.700 0.021 0.000 2.411 113 S HA 0.550 5.021 4.470 0.000 0.000 0.294 113 S C -0.005 174.612 174.600 0.028 0.000 1.115 113 S CA -0.467 57.744 58.200 0.020 0.000 1.071 113 S CB -0.311 62.896 63.200 0.011 0.000 0.967 113 S HN 0.585 nan 8.310 nan 0.000 0.488 114 L N 2.495 123.738 121.223 0.033 0.000 2.349 114 L HA 0.718 5.058 4.340 0.000 0.000 0.275 114 L C 0.691 177.581 176.870 0.034 0.000 1.115 114 L CA -0.227 54.637 54.840 0.040 0.000 0.820 114 L CB 0.556 42.644 42.059 0.047 0.000 1.135 114 L HN 0.921 nan 8.230 nan 0.000 0.445 115 N N 0.005 118.727 118.700 0.036 0.000 0.000 115 N HA 0.496 5.236 4.740 0.000 0.000 0.000 115 N C 0.332 175.864 175.510 0.036 0.000 0.000 115 N CA 0.013 nan 53.050 nan 0.000 0.000 115 N CB 0.500 nan 38.487 nan 0.000 0.000 115 N HN 0.576 nan 8.380 nan 0.000 0.000 116 S N -1.582 114.136 115.700 0.031 0.000 2.446 116 S HA 0.345 4.815 4.470 0.000 0.000 0.225 116 S C 2.258 176.878 174.600 0.033 0.000 1.016 116 S CA 2.431 60.651 58.200 0.033 0.000 0.943 116 S CB -0.316 62.900 63.200 0.026 0.000 0.786 116 S HN 1.596 nan 8.310 nan 0.000 0.508 117 R N 0.271 120.790 120.500 0.030 0.000 2.210 117 R HA 0.598 4.938 4.340 0.000 0.000 0.203 117 R C 0.516 176.838 176.300 0.035 0.000 1.010 117 R CA 0.932 57.049 56.100 0.029 0.000 1.008 117 R CB -0.566 29.751 30.300 0.028 0.000 0.923 117 R HN 0.333 nan 8.270 nan 0.000 0.469 118 V N 0.409 120.350 119.914 0.045 0.000 2.443 118 V HA 0.810 4.930 4.120 0.000 0.000 0.293 118 V C -0.602 175.534 176.094 0.070 0.000 1.021 118 V CA -0.709 61.626 62.300 0.058 0.000 0.848 118 V CB 1.107 32.965 31.823 0.057 0.000 0.998 118 V HN 0.692 nan 8.190 nan 0.000 0.424 119 A N 3.543 126.421 122.820 0.097 0.000 2.606 119 A HA 0.913 5.233 4.320 0.000 0.000 0.293 119 A C -0.271 177.408 177.584 0.159 0.000 1.082 119 A CA -0.300 51.805 52.037 0.114 0.000 0.685 119 A CB 1.996 21.063 19.000 0.113 0.000 1.284 119 A HN 0.997 nan 8.150 nan 0.000 0.408 120 S N 0.071 115.849 115.700 0.130 0.000 2.652 120 S HA 0.728 5.198 4.470 0.000 0.000 0.270 120 S C -0.237 174.418 174.600 0.092 0.000 1.243 120 S CA -0.361 57.916 58.200 0.127 0.000 0.999 120 S CB 1.089 64.344 63.200 0.091 0.000 0.973 120 S HN 1.362 nan 8.310 nan 0.000 0.544 121 I N 1.303 121.884 120.570 0.018 0.000 2.493 121 I HA 0.465 4.636 4.170 0.000 0.000 0.298 121 I C -0.192 175.869 176.117 -0.093 0.000 0.998 121 I CA -0.289 60.915 61.300 -0.159 0.000 1.137 121 I CB 1.839 39.529 38.000 -0.517 0.000 1.310 121 I HN 0.822 nan 8.210 nan 0.000 0.445 122 S N 6.719 122.362 115.700 -0.095 0.000 2.580 122 S HA 0.481 4.951 4.470 0.000 0.000 0.274 122 S C -0.066 174.503 174.600 -0.052 0.000 1.329 122 S CA -0.647 57.521 58.200 -0.054 0.000 1.036 122 S CB 0.446 63.620 63.200 -0.043 0.000 0.919 122 S HN 0.491 nan 8.310 nan 0.000 0.515 123 L N 3.802 125.010 121.223 -0.024 0.000 2.395 123 L HA 0.352 4.693 4.340 0.000 0.000 0.269 123 L C -1.774 175.090 176.870 -0.009 0.000 1.133 123 L CA -1.940 52.897 54.840 -0.005 0.000 0.812 123 L CB 0.234 42.300 42.059 0.010 0.000 1.125 123 L HN 0.400 nan 8.230 nan 0.000 0.452 124 P HA 0.201 nan 4.420 nan 0.000 0.275 124 P C -0.364 176.932 177.300 -0.007 0.000 1.228 124 P CA -0.229 62.864 63.100 -0.012 0.000 0.786 124 P CB 0.671 32.364 31.700 -0.012 0.000 0.927 128 c N 2.082 120.650 118.600 -0.053 0.000 2.676 128 c HA 0.756 5.326 4.570 0.000 0.000 0.416 128 c C 1.471 175.495 174.090 -0.109 0.000 1.299 128 c CA 0.334 56.613 56.329 -0.082 0.000 2.048 128 c CB -0.421 42.044 42.510 -0.076 0.000 2.713 128 c HN 1.101 nan 8.230 nan 0.000 0.624 129 A N 2.846 125.564 122.820 -0.170 0.000 2.302 129 A HA 0.658 4.978 4.320 0.000 0.000 0.285 129 A C 0.420 177.896 177.584 -0.181 0.000 1.105 129 A CA -0.188 51.741 52.037 -0.179 0.000 0.816 129 A CB 0.376 19.238 19.000 -0.230 0.000 1.067 129 A HN 1.070 nan 8.150 nan 0.000 0.489 133 G N 0.572 109.335 108.800 -0.063 0.000 2.241 133 G HA2 -0.101 3.859 3.960 0.000 0.000 0.244 133 G HA3 -0.101 3.859 3.960 0.000 0.000 0.244 133 G C 0.535 175.399 174.900 -0.060 0.000 0.998 133 G CA 0.628 45.695 45.100 -0.056 0.000 0.621 133 G HN 1.758 nan 8.290 nan 0.000 0.519 134 T N 2.022 116.530 114.554 -0.077 0.000 2.888 134 T HA 0.542 4.892 4.350 0.000 0.000 0.301 134 T C 0.618 175.276 174.700 -0.070 0.000 1.001 134 T CA 1.029 63.083 62.100 -0.076 0.000 1.147 134 T CB 1.216 70.021 68.868 -0.105 0.000 0.931 134 T HN 1.176 nan 8.240 nan 0.000 0.541 135 Q N 1.513 121.286 119.800 -0.045 0.000 2.267 135 Q HA 0.495 4.835 4.340 0.000 0.000 0.255 135 Q C -0.111 175.874 176.000 -0.025 0.000 0.923 135 Q CA -0.764 55.023 55.803 -0.027 0.000 0.925 135 Q CB 0.212 28.951 28.738 0.001 0.000 1.195 135 Q HN 0.960 nan 8.270 nan 0.000 0.417 136 c N 1.249 119.836 118.600 -0.022 0.000 2.848 136 c HA 0.829 5.399 4.570 0.000 0.000 0.317 136 c C -0.535 173.563 174.090 0.014 0.000 1.260 136 c CA -0.827 55.491 56.329 -0.018 0.000 1.656 136 c CB 1.566 44.046 42.510 -0.051 0.000 2.174 136 c HN 1.019 nan 8.230 nan 0.000 0.479 137 L N 2.478 123.717 121.223 0.026 0.000 2.280 137 L HA 0.695 5.035 4.340 0.000 0.000 0.287 137 L C -0.764 176.121 176.870 0.025 0.000 1.023 137 L CA 0.047 54.917 54.840 0.050 0.000 0.819 137 L CB 0.258 42.368 42.059 0.085 0.000 1.212 137 L HN 0.568 nan 8.230 nan 0.000 0.420 138 I N 4.246 124.815 120.570 -0.001 0.000 2.412 138 I HA 0.616 4.787 4.170 0.000 0.000 0.296 138 I C -0.172 175.913 176.117 -0.052 0.000 0.987 138 I CA -0.360 60.932 61.300 -0.013 0.000 1.180 138 I CB 1.864 39.859 38.000 -0.007 0.000 1.340 138 I HN 0.729 nan 8.210 nan 0.000 0.455 139 S N 3.279 118.938 115.700 -0.067 0.000 2.588 139 S HA 1.006 5.476 4.470 0.000 0.000 0.275 139 S C -0.511 173.964 174.600 -0.208 0.000 1.130 139 S CA -0.747 57.339 58.200 -0.190 0.000 0.855 139 S CB 2.480 65.526 63.200 -0.256 0.000 1.116 139 S HN 1.116 nan 8.310 nan 0.000 0.472 140 G N -0.249 108.336 108.800 -0.359 0.000 2.328 140 G HA2 0.402 4.363 3.960 0.000 0.000 0.295 140 G HA3 0.402 4.363 3.960 0.000 0.000 0.295 140 G C -1.478 173.175 174.900 -0.413 0.000 1.413 140 G CA -0.790 44.113 45.100 -0.328 0.000 0.817 140 G HN 0.635 nan 8.290 nan 0.000 0.546 141 W N 1.223 122.474 121.300 -0.082 0.000 3.067 141 W HA 0.408 5.068 4.660 0.000 0.000 0.417 141 W C 1.001 177.505 176.519 -0.026 0.000 1.029 141 W CA -0.165 57.077 57.345 -0.172 0.000 1.992 141 W CB 0.874 30.031 29.460 -0.506 0.000 1.122 141 W HN 0.805 nan 8.180 nan 0.000 0.681 142 G N 1.112 110.050 108.800 0.229 0.000 2.621 142 G HA2 -0.046 3.914 3.960 0.000 0.000 0.271 142 G HA3 -0.046 3.914 3.960 0.000 0.000 0.271 142 G C 0.037 175.026 174.900 0.147 0.000 1.236 142 G CA -0.431 44.848 45.100 0.298 0.000 0.958 142 G HN -0.063 nan 8.290 nan 0.000 0.512 143 N N -0.685 118.013 118.700 -0.004 0.000 2.356 143 N HA -0.017 4.723 4.740 0.000 0.000 0.252 143 N C 1.504 176.916 175.510 -0.163 0.000 1.241 143 N CA 0.787 53.609 53.050 -0.381 0.000 0.861 143 N CB 0.949 39.203 38.487 -0.387 0.000 1.075 143 N HN 0.484 nan 8.380 nan 0.000 0.461 144 T N -1.292 113.157 114.554 -0.174 0.000 3.069 144 T HA 0.185 4.535 4.350 0.000 0.000 0.252 144 T C 0.182 174.838 174.700 -0.074 0.000 1.053 144 T CA -0.168 61.880 62.100 -0.087 0.000 0.964 144 T CB 0.086 68.918 68.868 -0.061 0.000 1.005 144 T HN 0.184 nan 8.240 nan 0.000 0.532 145 K N 1.282 121.622 120.400 -0.099 0.000 2.270 145 K HA 0.586 4.906 4.320 0.000 0.000 0.255 145 K C 1.219 177.791 176.600 -0.045 0.000 0.936 145 K CA -0.162 56.086 56.287 -0.064 0.000 0.809 145 K CB 1.683 34.142 32.500 -0.068 0.000 1.131 145 K HN 0.379 nan 8.250 nan 0.000 0.427 146 S N -0.051 115.637 115.700 -0.021 0.000 2.388 146 S HA 0.052 4.522 4.470 0.000 0.000 0.223 146 S C 1.299 175.898 174.600 -0.002 0.000 1.034 146 S CA 0.643 58.841 58.200 -0.004 0.000 0.963 146 S CB -0.063 63.140 63.200 0.006 0.000 0.827 146 S HN 0.806 nan 8.310 nan 0.000 0.481 147 S N 0.564 116.260 115.700 -0.006 0.000 2.516 147 S HA 0.723 5.193 4.470 0.000 0.000 0.268 147 S C 0.287 174.882 174.600 -0.009 0.000 1.251 147 S CA -0.336 57.863 58.200 -0.001 0.000 1.153 147 S CB 0.094 nan 63.200 nan 0.000 1.009 147 S HN 1.176 nan 8.310 nan 0.000 0.479 148 G N -0.156 108.637 108.800 -0.012 0.000 2.346 148 G HA2 0.609 4.569 3.960 0.000 0.000 0.294 148 G HA3 0.609 4.569 3.960 0.000 0.000 0.294 148 G C -0.516 174.357 174.900 -0.045 0.000 1.294 148 G CA 0.176 45.264 45.100 -0.019 0.000 0.962 148 G HN 1.472 nan 8.290 nan 0.000 0.508 149 T N -1.707 112.815 114.554 -0.053 0.000 2.949 149 T HA 0.884 5.234 4.350 0.000 0.000 0.300 149 T C -0.336 174.281 174.700 -0.137 0.000 0.988 149 T CA 0.581 62.614 62.100 -0.112 0.000 0.993 149 T CB 1.371 70.256 68.868 0.028 0.000 0.984 149 T HN 1.970 nan 8.240 nan 0.000 0.442 150 S N 2.798 118.316 115.700 -0.302 0.000 2.609 150 S HA 0.582 5.052 4.470 0.000 0.000 0.250 150 S C -1.594 172.833 174.600 -0.288 0.000 1.112 150 S CA -0.442 57.650 58.200 -0.181 0.000 1.102 150 S CB -0.065 63.081 63.200 -0.089 0.000 1.124 150 S HN 0.478 nan 8.310 nan 0.000 0.460 151 Y N 4.918 125.244 120.300 0.043 0.000 2.327 151 Y HA 0.461 5.011 4.550 0.000 0.000 0.336 151 Y C -1.447 174.484 175.900 0.052 0.000 1.035 151 Y CA -1.609 56.524 58.100 0.055 0.000 1.165 151 Y CB 0.722 39.219 38.460 0.061 0.000 1.181 151 Y HN 0.481 nan 8.280 nan 0.000 0.494 152 P HA 0.128 nan 4.420 nan 0.000 0.276 152 P C -0.429 176.979 177.300 0.180 0.000 1.252 152 P CA -0.238 62.949 63.100 0.144 0.000 0.802 152 P CB 1.752 33.516 31.700 0.107 0.000 1.035 153 D N -0.460 120.025 120.400 0.141 0.000 2.149 153 D HA -0.011 4.629 4.640 0.000 0.000 0.206 153 D C 0.862 177.291 176.300 0.215 0.000 0.967 153 D CA 0.975 55.047 54.000 0.120 0.000 0.848 153 D CB -0.191 40.657 40.800 0.080 0.000 0.998 153 D HN 0.293 nan 8.370 nan 0.000 0.474 154 V N -0.377 119.667 119.914 0.218 0.000 2.973 154 V HA 0.399 4.519 4.120 0.000 0.000 0.314 154 V C 0.126 176.319 176.094 0.164 0.000 1.066 154 V CA -1.227 61.221 62.300 0.248 0.000 1.021 154 V CB 1.487 33.378 31.823 0.113 0.000 1.076 154 V HN -0.083 nan 8.190 nan 0.000 0.462 155 L N 3.123 124.333 121.223 -0.022 0.000 2.410 155 L HA 0.416 4.756 4.340 0.000 0.000 0.273 155 L C 0.208 176.841 176.870 -0.395 0.000 1.152 155 L CA 0.593 55.067 54.840 -0.609 0.000 0.855 155 L CB -0.011 41.630 42.059 -0.697 0.000 1.129 155 L HN 0.741 nan 8.230 nan 0.000 0.463 156 K N 3.875 124.014 120.400 -0.435 0.000 2.156 156 K HA 0.523 4.843 4.320 0.000 0.000 0.250 156 K C -1.007 175.337 176.600 -0.428 0.000 0.955 156 K CA -0.397 55.682 56.287 -0.347 0.000 0.855 156 K CB 1.652 34.017 32.500 -0.225 0.000 1.101 156 K HN 0.612 nan 8.250 nan 0.000 0.434 157 c N 1.634 119.874 118.600 -0.600 0.000 2.707 157 c HA 0.709 5.279 4.570 0.000 0.000 0.313 157 c C -0.997 172.755 174.090 -0.562 0.000 1.209 157 c CA -0.801 55.133 56.329 -0.658 0.000 1.635 157 c CB 1.383 43.312 42.510 -0.968 0.000 2.206 157 c HN 0.751 nan 8.230 nan 0.000 0.485 158 L N 2.460 123.566 121.223 -0.195 0.000 2.526 158 L HA 0.506 4.846 4.340 0.000 0.000 0.263 158 L C -1.096 175.858 176.870 0.141 0.000 0.943 158 L CA -0.176 54.694 54.840 0.050 0.000 0.859 158 L CB 1.209 43.300 42.059 0.053 0.000 1.313 158 L HN 0.626 nan 8.230 nan 0.000 0.406 159 K N 4.100 124.644 120.400 0.240 0.000 2.234 159 K HA 0.863 5.183 4.320 0.000 0.000 0.277 159 K C -0.909 175.824 176.600 0.220 0.000 1.038 159 K CA -0.387 56.014 56.287 0.190 0.000 0.888 159 K CB 1.648 34.259 32.500 0.184 0.000 1.091 159 K HN 0.716 nan 8.250 nan 0.000 0.467 160 A N 4.414 127.300 122.820 0.110 0.000 2.515 160 A HA 0.653 4.973 4.320 0.000 0.000 0.298 160 A C -2.753 174.770 177.584 -0.103 0.000 1.059 160 A CA -1.592 50.444 52.037 -0.001 0.000 0.698 160 A CB 1.527 20.529 19.000 0.003 0.000 1.289 160 A HN 0.445 nan 8.150 nan 0.000 0.404 161 P HA 0.510 nan 4.420 nan 0.000 0.287 161 P C -0.611 176.618 177.300 -0.117 0.000 1.270 161 P CA -0.391 62.620 63.100 -0.148 0.000 0.844 161 P CB 1.048 32.648 31.700 -0.167 0.000 1.068 162 I N 1.949 122.469 120.570 -0.083 0.000 2.588 162 I HA 0.120 4.290 4.170 0.000 0.000 0.283 162 I C 0.787 176.888 176.117 -0.027 0.000 1.119 162 I CA -0.263 61.013 61.300 -0.040 0.000 1.419 162 I CB 0.161 38.059 38.000 -0.170 0.000 1.394 162 I HN 0.113 nan 8.210 nan 0.000 0.562 163 L N 4.905 126.152 121.223 0.039 0.000 2.352 163 L HA 0.373 4.713 4.340 0.000 0.000 0.269 163 L C 0.578 177.470 176.870 0.036 0.000 1.034 163 L CA -0.730 54.123 54.840 0.022 0.000 0.806 163 L CB 1.577 43.655 42.059 0.032 0.000 1.244 163 L HN 0.661 nan 8.230 nan 0.000 0.447 164 S N -0.871 114.840 115.700 0.018 0.000 2.579 164 S HA 0.088 4.559 4.470 0.000 0.000 0.275 164 S C 0.901 175.527 174.600 0.044 0.000 1.345 164 S CA 0.066 58.277 58.200 0.020 0.000 1.031 164 S CB 0.937 64.143 63.200 0.009 0.000 0.892 164 S HN 0.752 nan 8.310 nan 0.000 0.529 165 D N 1.653 122.079 120.400 0.044 0.000 2.149 165 D HA -0.126 4.515 4.640 0.000 0.000 0.198 165 D C 2.281 178.614 176.300 0.055 0.000 0.990 165 D CA 1.984 56.020 54.000 0.060 0.000 0.839 165 D CB -1.035 39.794 40.800 0.049 0.000 0.948 165 D HN 0.827 nan 8.370 nan 0.000 0.460 166 S N 0.449 116.172 115.700 0.038 0.000 2.355 166 S HA -0.170 4.300 4.470 0.000 0.000 0.222 166 S C 2.398 177.018 174.600 0.033 0.000 1.031 166 S CA 2.112 60.332 58.200 0.033 0.000 0.993 166 S CB -0.463 62.750 63.200 0.021 0.000 0.859 166 S HN 0.776 nan 8.310 nan 0.000 0.453 167 S N 0.688 116.406 115.700 0.029 0.000 2.406 167 S HA -0.099 4.371 4.470 0.000 0.000 0.228 167 S C 2.131 176.751 174.600 0.034 0.000 1.020 167 S CA 0.747 58.960 58.200 0.021 0.000 0.965 167 S CB -1.362 61.846 63.200 0.014 0.000 0.798 167 S HN 0.680 nan 8.310 nan 0.000 0.488 168 c N 2.144 120.783 118.600 0.065 0.000 2.432 168 c HA 0.050 4.620 4.570 0.000 0.000 0.277 168 c C 2.706 176.878 174.090 0.136 0.000 1.249 168 c CA 1.201 57.596 56.329 0.110 0.000 1.725 168 c CB -1.213 41.369 42.510 0.119 0.000 2.028 168 c HN 0.652 nan 8.230 nan 0.000 0.477 169 K N 0.875 121.338 120.400 0.105 0.000 2.148 169 K HA -0.089 4.231 4.320 0.000 0.000 0.204 169 K C 2.199 178.845 176.600 0.077 0.000 1.050 169 K CA 1.688 58.040 56.287 0.109 0.000 0.942 169 K CB -0.150 32.401 32.500 0.084 0.000 0.724 169 K HN 0.722 nan 8.250 nan 0.000 0.446 170 S N 0.450 116.172 115.700 0.037 0.000 2.436 170 S HA 0.009 4.479 4.470 0.000 0.000 0.228 170 S C 2.184 176.757 174.600 -0.045 0.000 1.014 170 S CA 0.634 58.836 58.200 0.005 0.000 0.950 170 S CB 0.036 63.235 63.200 -0.003 0.000 0.784 170 S HN 0.248 nan 8.310 nan 0.000 0.504 171 A N 0.403 123.171 122.820 -0.088 0.000 1.929 171 A HA 0.229 4.550 4.320 0.000 0.000 0.216 171 A C 0.461 177.749 177.584 -0.494 0.000 1.176 171 A CA 0.561 52.411 52.037 -0.310 0.000 0.628 171 A CB -0.461 18.322 19.000 -0.362 0.000 0.816 171 A HN 0.640 nan 8.150 nan 0.000 0.444 172 Y N -0.620 119.716 120.300 0.060 0.000 2.748 172 Y HA 0.358 4.908 4.550 0.000 0.000 0.359 172 Y C -2.743 173.223 175.900 0.110 0.000 1.030 172 Y CA -3.163 55.008 58.100 0.120 0.000 1.169 172 Y CB 0.349 38.934 38.460 0.209 0.000 1.127 172 Y HN 0.080 nan 8.280 nan 0.000 0.644 173 P HA 0.013 nan 4.420 nan 0.000 0.258 173 P C 0.949 178.321 177.300 0.119 0.000 1.172 173 P CA 1.496 64.663 63.100 0.113 0.000 0.762 173 P CB 0.510 32.249 31.700 0.067 0.000 0.764 174 G N 3.320 112.182 108.800 0.102 0.000 2.225 174 G HA2 -0.319 3.641 3.960 0.000 0.000 0.267 174 G HA3 -0.319 3.641 3.960 0.000 0.000 0.267 174 G C 0.628 175.583 174.900 0.091 0.000 1.024 174 G CA 0.330 45.478 45.100 0.080 0.000 0.784 174 G HN 0.591 nan 8.290 nan 0.000 0.507 175 Q N -1.301 118.593 119.800 0.156 0.000 2.245 175 Q HA 0.312 4.652 4.340 0.000 0.000 0.250 175 Q C 0.876 177.018 176.000 0.236 0.000 0.830 175 Q CA -0.241 55.664 55.803 0.171 0.000 0.950 175 Q CB 0.992 29.885 28.738 0.259 0.000 1.124 175 Q HN 0.509 nan 8.270 nan 0.000 0.502 176 I N 2.658 123.366 120.570 0.230 0.000 2.371 176 I HA 0.129 4.299 4.170 0.000 0.000 0.290 176 I C 0.882 177.082 176.117 0.138 0.000 1.028 176 I CA 0.266 61.687 61.300 0.202 0.000 1.345 176 I CB 0.583 38.686 38.000 0.171 0.000 1.407 176 I HN 0.094 nan 8.210 nan 0.000 0.501 177 T N 1.289 115.922 114.554 0.131 0.000 2.922 177 T HA 0.290 4.640 4.350 0.000 0.000 0.281 177 T C 1.186 175.939 174.700 0.088 0.000 1.005 177 T CA -0.188 61.966 62.100 0.090 0.000 0.982 177 T CB 1.259 70.172 68.868 0.075 0.000 1.158 177 T HN 0.563 nan 8.240 nan 0.000 0.566 178 S N 0.219 115.955 115.700 0.060 0.000 2.507 178 S HA -0.063 4.407 4.470 0.000 0.000 0.235 178 S C 1.106 175.744 174.600 0.064 0.000 0.988 178 S CA 0.291 58.520 58.200 0.050 0.000 0.944 178 S CB -0.623 62.586 63.200 0.015 0.000 0.762 178 S HN 0.707 nan 8.310 nan 0.000 0.526 179 N N 0.919 119.672 118.700 0.088 0.000 2.276 179 N HA 0.355 5.096 4.740 0.000 0.000 0.212 179 N C -0.400 175.234 175.510 0.207 0.000 1.127 179 N CA 0.272 53.406 53.050 0.140 0.000 0.834 179 N CB 0.201 38.791 38.487 0.171 0.000 1.014 179 N HN 0.533 nan 8.380 nan 0.000 0.491 180 M N 0.293 120.002 119.600 0.182 0.000 2.572 180 M HA 0.467 4.947 4.480 0.000 0.000 0.299 180 M C -1.195 175.234 176.300 0.215 0.000 1.205 180 M CA -1.046 54.343 55.300 0.147 0.000 0.876 180 M CB 2.520 35.184 32.600 0.106 0.000 1.728 180 M HN -0.055 nan 8.290 nan 0.000 0.458 181 F N -0.865 119.126 119.950 0.068 0.000 2.613 181 F HA 0.837 5.364 4.527 0.000 0.000 0.310 181 F C -1.462 174.387 175.800 0.080 0.000 1.085 181 F CA -1.166 56.871 58.000 0.061 0.000 0.945 181 F CB 0.850 39.883 39.000 0.055 0.000 1.298 181 F HN 0.497 nan 8.300 nan 0.000 0.455 182 c N 2.251 121.008 118.600 0.261 0.000 2.365 182 c HA 0.942 5.513 4.570 0.000 0.000 0.349 182 c C 0.022 174.294 174.090 0.304 0.000 1.191 182 c CA -0.046 56.383 56.329 0.167 0.000 2.114 182 c CB 0.692 43.272 42.510 0.116 0.000 2.367 182 c HN 1.076 nan 8.230 nan 0.000 0.530 183 A N 2.231 125.208 122.820 0.261 0.000 2.497 183 A HA 0.629 4.950 4.320 0.000 0.000 0.280 183 A C -1.510 176.130 177.584 0.095 0.000 1.065 183 A CA -0.382 51.746 52.037 0.153 0.000 0.781 183 A CB 0.280 19.321 19.000 0.068 0.000 1.289 183 A HN 0.767 nan 8.150 nan 0.000 0.415 184 Y N 3.085 123.417 120.300 0.055 0.000 2.327 184 Y HA 0.277 4.827 4.550 0.000 0.000 0.336 184 Y C 1.297 177.214 175.900 0.029 0.000 1.035 184 Y CA -0.765 57.358 58.100 0.038 0.000 1.165 184 Y CB 0.964 39.444 38.460 0.032 0.000 1.181 184 Y HN 0.544 nan 8.280 nan 0.000 0.494 185 L N 2.501 123.805 121.223 0.135 0.000 2.275 185 L HA -0.133 4.207 4.340 0.000 0.000 0.215 185 L C 2.215 179.133 176.870 0.080 0.000 1.119 185 L CA 1.834 56.720 54.840 0.077 0.000 0.790 185 L CB -1.551 40.533 42.059 0.042 0.000 0.919 185 L HN 0.957 nan 8.230 nan 0.000 0.443 186 E N 0.232 120.500 120.200 0.112 0.000 2.347 186 E HA 0.250 4.600 4.350 0.000 0.000 0.196 186 E C 1.301 177.938 176.600 0.062 0.000 1.008 186 E CA 0.735 57.178 56.400 0.071 0.000 0.852 186 E CB -0.479 29.256 29.700 0.059 0.000 0.783 186 E HN 0.537 nan 8.360 nan 0.000 0.505 187 G N 0.533 109.392 108.800 0.098 0.000 3.402 187 G HA2 -0.036 3.925 3.960 0.000 0.000 0.686 187 G HA3 -0.036 3.925 3.960 0.000 0.000 0.686 187 G C -0.105 174.824 174.900 0.049 0.000 0.983 187 G CA -0.178 44.970 45.100 0.079 0.000 0.821 187 G HN 0.834 nan 8.290 nan 0.000 0.500 188 K N 0.529 120.954 120.400 0.042 0.000 7.188 188 K HA 0.007 4.327 4.320 0.000 0.000 0.734 188 K C -0.462 176.239 176.600 0.168 0.000 2.514 188 K CA 1.446 57.781 56.287 0.079 0.000 1.818 188 K CB -0.202 32.308 32.500 0.017 0.000 2.025 188 K HN 1.152 nan 8.250 nan 0.000 0.292 189 D N -0.103 120.374 120.400 0.128 0.000 2.764 189 D HA 0.291 4.931 4.640 0.000 0.000 0.293 189 D C -1.070 175.295 176.300 0.109 0.000 1.287 189 D CA 0.188 54.270 54.000 0.137 0.000 0.768 189 D CB 1.199 42.063 40.800 0.107 0.000 1.288 189 D HN 0.331 nan 8.370 nan 0.000 0.426 190 S N -0.499 115.274 115.700 0.122 0.000 2.707 190 S HA 0.802 5.273 4.470 0.000 0.000 0.276 190 S C 0.043 174.684 174.600 0.068 0.000 1.179 190 S CA -0.476 57.787 58.200 0.104 0.000 0.992 190 S CB 1.553 64.842 63.200 0.149 0.000 1.030 190 S HN 0.744 nan 8.310 nan 0.000 0.554 191 c N -0.456 118.189 118.600 0.076 0.000 3.293 191 c HA 0.512 5.082 4.570 0.000 0.000 0.362 191 c C -1.387 172.779 174.090 0.127 0.000 1.539 191 c CA -0.499 55.876 56.329 0.076 0.000 1.201 191 c CB 0.737 43.273 42.510 0.045 0.000 1.770 191 c HN 0.999 nan 8.230 nan 0.000 0.440 192 Q N 0.715 120.605 119.800 0.150 0.000 2.269 192 Q HA 0.409 4.749 4.340 0.000 0.000 0.300 192 Q C 0.957 177.163 176.000 0.343 0.000 1.070 192 Q CA 2.252 58.193 55.803 0.230 0.000 0.957 192 Q CB 0.195 29.079 28.738 0.244 0.000 1.131 192 Q HN 1.546 nan 8.270 nan 0.000 0.377 193 G N 2.750 111.747 108.800 0.328 0.000 2.201 193 G HA2 -0.200 3.761 3.960 0.000 0.000 0.212 193 G HA3 -0.200 3.761 3.960 0.000 0.000 0.212 193 G C 0.430 175.572 174.900 0.403 0.000 0.994 193 G CA 0.101 45.448 45.100 0.413 0.000 0.644 193 G HN 0.622 nan 8.290 nan 0.000 0.508 194 D N 0.793 121.355 120.400 0.270 0.000 2.366 194 D HA 0.212 4.852 4.640 0.000 0.000 0.205 194 D C 1.361 177.763 176.300 0.169 0.000 1.022 194 D CA 0.580 54.706 54.000 0.209 0.000 0.868 194 D CB 0.202 41.092 40.800 0.149 0.000 0.953 194 D HN 0.303 nan 8.370 nan 0.000 0.514 195 S N -0.446 115.358 115.700 0.173 0.000 2.599 195 S HA 0.227 4.697 4.470 0.000 0.000 0.303 195 S C 1.544 176.166 174.600 0.036 0.000 1.267 195 S CA 1.064 59.356 58.200 0.153 0.000 1.055 195 S CB 0.630 64.006 63.200 0.293 0.000 0.790 195 S HN 0.504 nan 8.310 nan 0.000 0.500 196 G N 2.381 111.188 108.800 0.012 0.000 2.234 196 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 196 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 196 G C 0.461 175.390 174.900 0.047 0.000 0.987 196 G CA 0.125 45.212 45.100 -0.021 0.000 0.625 196 G HN 1.147 nan 8.290 nan 0.000 0.532 197 G N 0.807 109.660 108.800 0.088 0.000 2.634 197 G HA2 0.576 4.536 3.960 0.000 0.000 0.255 197 G HA3 0.576 4.536 3.960 0.000 0.000 0.255 197 G C -1.747 173.230 174.900 0.128 0.000 1.205 197 G CA -0.179 44.986 45.100 0.108 0.000 0.884 197 G HN 0.367 nan 8.290 nan 0.000 0.549 198 P HA 0.299 nan 4.420 nan 0.000 0.278 198 P C -0.812 176.548 177.300 0.100 0.000 1.238 198 P CA -0.361 62.827 63.100 0.147 0.000 0.794 198 P CB 1.834 33.693 31.700 0.266 0.000 0.955 199 V N 3.541 123.491 119.914 0.061 0.000 2.357 199 V HA 0.166 4.286 4.120 0.000 0.000 0.281 199 V C 0.158 176.259 176.094 0.012 0.000 1.015 199 V CA -0.637 61.659 62.300 -0.007 0.000 0.827 199 V CB 1.717 33.494 31.823 -0.077 0.000 1.018 199 V HN 0.268 nan 8.190 nan 0.000 0.432 200 V N 4.048 123.964 119.914 0.004 0.000 2.398 200 V HA 0.476 4.596 4.120 0.000 0.000 0.286 200 V C -0.107 175.969 176.094 -0.030 0.000 1.026 200 V CA -0.288 61.989 62.300 -0.038 0.000 0.868 200 V CB 1.530 33.314 31.823 -0.065 0.000 0.982 200 V HN 0.958 nan 8.190 nan 0.000 0.443 201 c N 3.343 121.912 118.600 -0.052 0.000 2.396 201 c HA 0.760 5.331 4.570 0.000 0.000 0.321 201 c C 1.071 175.130 174.090 -0.051 0.000 1.233 201 c CA -0.197 56.101 56.329 -0.051 0.000 1.440 201 c CB 0.324 42.785 42.510 -0.081 0.000 2.110 201 c HN 1.296 nan 8.230 nan 0.000 0.473 202 S N 1.023 116.702 115.700 -0.035 0.000 3.587 202 S HA 0.160 4.630 4.470 0.000 0.000 0.337 202 S C 1.456 176.036 174.600 -0.034 0.000 1.119 202 S CA 1.522 59.704 58.200 -0.030 0.000 0.976 202 S CB -1.672 nan 63.200 nan 0.000 0.922 202 S HN 2.929 nan 8.310 nan 0.000 0.503 203 G N -1.426 107.352 108.800 -0.038 0.000 2.148 203 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 203 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 203 G C 0.113 174.958 174.900 -0.092 0.000 0.981 203 G CA 1.160 46.227 45.100 -0.055 0.000 0.670 203 G HN 1.031 nan 8.290 nan 0.000 0.528 210 Q N 2.410 122.224 119.800 0.023 0.000 2.373 210 Q HA 0.507 4.847 4.340 0.000 0.000 0.210 210 Q C 0.609 176.761 176.000 0.252 0.000 0.913 210 Q CA 0.871 56.706 55.803 0.054 0.000 0.911 210 Q CB 1.664 30.352 28.738 -0.084 0.000 1.040 210 Q HN 0.777 nan 8.270 nan 0.000 0.521 211 G N 0.024 108.996 108.800 0.288 0.000 2.695 211 G HA2 0.678 4.638 3.960 0.000 0.000 0.290 211 G HA3 0.678 4.638 3.960 0.000 0.000 0.290 211 G C -1.401 173.621 174.900 0.204 0.000 1.410 211 G CA -0.592 44.729 45.100 0.368 0.000 0.844 211 G HN 0.017 nan 8.290 nan 0.000 0.478 212 I N 0.734 121.421 120.570 0.195 0.000 2.466 212 I HA 0.251 4.421 4.170 0.000 0.000 0.289 212 I C 0.019 176.273 176.117 0.228 0.000 1.026 212 I CA -1.014 60.386 61.300 0.167 0.000 1.078 212 I CB 2.297 40.356 38.000 0.098 0.000 1.249 212 I HN 0.150 nan 8.210 nan 0.000 0.429 213 V N 5.150 125.223 119.914 0.266 0.000 2.557 213 V HA -0.042 4.078 4.120 0.000 0.000 0.301 213 V C 0.831 176.952 176.094 0.045 0.000 1.026 213 V CA 0.887 63.297 62.300 0.184 0.000 1.137 213 V CB 0.831 32.771 31.823 0.194 0.000 0.917 213 V HN 0.990 nan 8.190 nan 0.000 0.484 214 S N 4.900 120.514 115.700 -0.143 0.000 3.597 214 S HA 0.347 4.817 4.470 0.000 0.000 0.206 214 S C -0.067 174.606 174.600 0.121 0.000 0.948 214 S CA 0.001 58.257 58.200 0.095 0.000 0.863 214 S CB 0.559 63.820 63.200 0.102 0.000 1.015 214 S HN 0.870 nan 8.310 nan 0.000 0.616 215 W N 0.363 121.494 121.300 -0.281 0.000 3.003 215 W HA 0.695 5.355 4.660 0.000 0.000 0.362 215 W C -0.248 176.080 176.519 -0.317 0.000 1.213 215 W CA -0.459 56.723 57.345 -0.271 0.000 1.157 215 W CB 0.357 29.661 29.460 -0.260 0.000 1.493 215 W HN 0.617 nan 8.180 nan 0.000 0.589 216 G N 0.081 108.911 108.800 0.051 0.000 2.427 216 G HA2 0.434 4.394 3.960 0.000 0.000 0.306 216 G HA3 0.434 4.394 3.960 0.000 0.000 0.306 216 G C -2.006 173.016 174.900 0.203 0.000 1.280 216 G CA -0.129 44.894 45.100 -0.127 0.000 0.837 216 G HN 0.693 nan 8.290 nan 0.000 0.482 220 c N 1.056 119.689 118.600 0.056 0.000 3.359 220 c HA 0.796 5.366 4.570 0.000 0.000 0.194 220 c C -0.480 173.638 174.090 0.047 0.000 1.659 220 c CA -0.647 55.712 56.329 0.049 0.000 1.338 220 c CB -0.946 41.586 42.510 0.037 0.000 2.109 220 c HN 0.594 nan 8.230 nan 0.000 0.518 221 Q N -0.098 119.734 119.800 0.052 0.000 2.896 221 Q HA 0.278 4.618 4.340 0.000 0.000 0.241 221 Q C -0.644 175.378 176.000 0.037 0.000 0.999 221 Q CA -0.299 55.529 55.803 0.041 0.000 0.912 221 Q CB 0.694 29.457 28.738 0.041 0.000 2.012 221 Q HN 0.481 nan 8.270 nan 0.000 0.489 222 K N 1.171 121.587 120.400 0.025 0.000 2.448 222 K HA 0.296 4.616 4.320 0.000 0.000 0.278 222 K C 0.653 177.253 176.600 0.000 0.000 1.009 222 K CA 0.640 56.940 56.287 0.021 0.000 0.995 222 K CB -0.314 32.195 32.500 0.014 0.000 0.917 222 K HN 0.664 nan 8.250 nan 0.000 0.481 223 N N -0.217 118.481 118.700 -0.004 0.000 2.778 223 N HA -0.130 4.610 4.740 0.000 0.000 0.249 223 N C -0.856 174.591 175.510 -0.105 0.000 1.069 223 N CA 1.504 54.527 53.050 -0.046 0.000 0.831 223 N CB -0.568 37.886 38.487 -0.055 0.000 1.142 223 N HN 0.722 nan 8.380 nan 0.000 0.573 224 K N 0.113 120.480 120.400 -0.055 0.000 2.753 224 K HA 0.317 4.637 4.320 0.000 0.000 0.185 224 K C -2.385 174.263 176.600 0.079 0.000 1.071 224 K CA -1.144 55.108 56.287 -0.058 0.000 0.999 224 K CB 2.137 34.642 32.500 0.008 0.000 1.244 224 K HN 0.129 nan 8.250 nan 0.000 0.594 225 P HA 0.093 nan 4.420 nan 0.000 0.274 225 P C 0.389 177.736 177.300 0.079 0.000 1.246 225 P CA -0.186 62.978 63.100 0.106 0.000 0.795 225 P CB 0.889 32.642 31.700 0.088 0.000 1.006 226 G N -0.178 108.626 108.800 0.007 0.000 2.503 226 G HA2 0.436 4.396 3.960 0.000 0.000 0.257 226 G HA3 0.436 4.396 3.960 0.000 0.000 0.257 226 G C -0.613 173.962 174.900 -0.541 0.000 1.214 226 G CA -0.433 44.502 45.100 -0.275 0.000 0.839 226 G HN 0.342 nan 8.290 nan 0.000 0.559 227 V N 1.520 120.805 119.914 -1.049 0.000 2.483 227 V HA 0.484 4.604 4.120 0.000 0.000 0.295 227 V C -0.912 174.429 176.094 -1.255 0.000 1.035 227 V CA -0.590 61.023 62.300 -1.147 0.000 0.896 227 V CB 0.865 31.578 31.823 -1.851 0.000 0.986 227 V HN 0.633 nan 8.190 nan 0.000 0.447 228 Y N 0.603 120.475 120.300 -0.713 0.000 2.536 228 Y HA 0.490 5.041 4.550 0.000 0.000 0.347 228 Y C 0.711 176.312 175.900 -0.497 0.000 1.000 228 Y CA -0.908 56.786 58.100 -0.677 0.000 1.051 228 Y CB 1.881 39.677 38.460 -1.107 0.000 1.259 228 Y HN 0.505 nan 8.280 nan 0.000 0.468 229 T N 2.447 116.975 114.554 -0.043 0.000 2.814 229 T HA 0.083 4.434 4.350 0.000 0.000 0.297 229 T C -0.011 174.845 174.700 0.260 0.000 0.956 229 T CA -0.549 61.613 62.100 0.103 0.000 1.123 229 T CB 0.093 69.008 68.868 0.078 0.000 0.902 229 T HN 0.367 nan 8.240 nan 0.000 0.528 230 K N 4.139 124.774 120.400 0.392 0.000 2.167 230 K HA 0.169 4.489 4.320 0.000 0.000 0.275 230 K C 1.078 177.928 176.600 0.416 0.000 1.103 230 K CA -0.314 56.275 56.287 0.504 0.000 0.963 230 K CB -0.100 32.631 32.500 0.385 0.000 1.243 230 K HN 0.382 nan 8.250 nan 0.000 0.407 231 V N 3.637 123.775 119.914 0.374 0.000 2.392 231 V HA -0.355 3.765 4.120 0.000 0.000 0.249 231 V C 2.354 178.599 176.094 0.252 0.000 1.059 231 V CA 1.931 64.432 62.300 0.334 0.000 1.051 231 V CB -0.953 31.004 31.823 0.224 0.000 0.658 231 V HN 1.025 nan 8.190 nan 0.000 0.455 232 c N 0.455 119.138 118.600 0.138 0.000 2.409 232 c HA -0.124 4.447 4.570 0.000 0.000 0.284 232 c C 2.228 176.330 174.090 0.020 0.000 1.354 232 c CA 0.826 57.191 56.329 0.060 0.000 1.787 232 c CB -1.736 40.777 42.510 0.005 0.000 1.900 232 c HN 0.571 nan 8.230 nan 0.000 0.520 233 N N -0.176 118.503 118.700 -0.035 0.000 2.515 233 N HA 0.068 4.809 4.740 0.000 0.000 0.185 233 N C 0.635 175.888 175.510 -0.429 0.000 1.109 233 N CA 0.879 53.767 53.050 -0.269 0.000 0.903 233 N CB -0.315 37.890 38.487 -0.470 0.000 0.969 233 N HN 0.784 nan 8.380 nan 0.000 0.450 234 Y N -1.548 118.816 120.300 0.107 0.000 2.527 234 Y HA 0.268 4.818 4.550 0.000 0.000 0.247 234 Y C 1.733 177.777 175.900 0.241 0.000 1.138 234 Y CA -0.281 57.937 58.100 0.197 0.000 1.228 234 Y CB 0.215 38.809 38.460 0.224 0.000 1.252 234 Y HN -0.213 nan 8.280 nan 0.000 0.531 235 V N 0.123 120.180 119.914 0.238 0.000 2.324 235 V HA -0.370 3.751 4.120 0.000 0.000 0.250 235 V C 2.562 178.735 176.094 0.131 0.000 1.060 235 V CA 2.595 64.990 62.300 0.159 0.000 1.042 235 V CB -1.093 30.781 31.823 0.085 0.000 0.650 235 V HN 0.622 nan 8.190 nan 0.000 0.450 236 S N -1.419 114.363 115.700 0.136 0.000 2.368 236 S HA -0.305 4.165 4.470 0.000 0.000 0.224 236 S C 1.710 176.397 174.600 0.146 0.000 1.029 236 S CA 1.763 60.026 58.200 0.105 0.000 0.988 236 S CB -0.730 62.526 63.200 0.094 0.000 0.838 236 S HN 0.702 nan 8.310 nan 0.000 0.462 237 W N 1.842 123.182 121.300 0.067 0.000 2.358 237 W HA -0.053 4.607 4.660 0.000 0.000 0.303 237 W C 1.653 178.185 176.519 0.022 0.000 1.208 237 W CA 1.365 58.755 57.345 0.075 0.000 1.274 237 W CB -0.240 29.341 29.460 0.201 0.000 1.138 237 W HN 0.317 nan 8.180 nan 0.000 0.515 238 I N 0.895 121.512 120.570 0.078 0.000 2.113 238 I HA -0.358 3.812 4.170 0.000 0.000 0.238 238 I C 2.495 178.400 176.117 -0.353 0.000 1.070 238 I CA 1.859 63.019 61.300 -0.233 0.000 1.332 238 I CB -0.723 37.290 38.000 0.021 0.000 1.044 238 I HN -0.094 nan 8.210 nan 0.000 0.402 239 K N 0.108 120.395 120.400 -0.189 0.000 2.063 239 K HA -0.283 4.037 4.320 0.000 0.000 0.208 239 K C 2.192 178.642 176.600 -0.250 0.000 1.048 239 K CA 1.704 57.871 56.287 -0.200 0.000 0.928 239 K CB -0.220 32.219 32.500 -0.100 0.000 0.713 239 K HN 0.172 nan 8.250 nan 0.000 0.442 240 Q N 0.560 120.226 119.800 -0.224 0.000 2.083 240 Q HA -0.083 4.257 4.340 0.000 0.000 0.198 240 Q C 1.831 177.634 176.000 -0.329 0.000 0.969 240 Q CA 1.937 57.611 55.803 -0.214 0.000 0.838 240 Q CB -0.265 28.396 28.738 -0.128 0.000 0.900 240 Q HN 0.191 nan 8.270 nan 0.000 0.436 241 T N 0.793 115.026 114.554 -0.535 0.000 2.746 241 T HA -0.097 4.253 4.350 0.000 0.000 0.267 241 T C 1.727 176.025 174.700 -0.671 0.000 1.039 241 T CA 1.433 63.140 62.100 -0.655 0.000 1.142 241 T CB -0.246 67.944 68.868 -1.131 0.000 0.866 241 T HN 0.260 nan 8.240 nan 0.000 0.444 242 I N 1.251 121.302 120.570 -0.863 0.000 2.226 242 I HA -0.186 3.984 4.170 0.000 0.000 0.245 242 I C 2.867 178.655 176.117 -0.548 0.000 1.100 242 I CA 1.180 61.763 61.300 -1.195 0.000 1.374 242 I CB -0.431 36.891 38.000 -1.129 0.000 1.057 242 I HN 0.202 nan 8.210 nan 0.000 0.413 243 A N 0.249 122.860 122.820 -0.348 0.000 2.015 243 A HA -0.120 4.200 4.320 0.000 0.000 0.219 243 A C 2.029 179.555 177.584 -0.096 0.000 1.163 243 A CA 1.623 53.560 52.037 -0.166 0.000 0.646 243 A CB -0.445 18.473 19.000 -0.137 0.000 0.806 243 A HN 0.507 nan 8.150 nan 0.000 0.448 244 S N -0.654 114.973 115.700 -0.121 0.000 2.561 244 S HA 0.338 4.809 4.470 0.000 0.000 0.245 244 S C 0.103 174.700 174.600 -0.005 0.000 1.001 244 S CA -0.770 57.397 58.200 -0.056 0.000 1.002 244 S CB -0.231 62.929 63.200 -0.067 0.000 0.805 244 S HN 0.466 nan 8.310 nan 0.000 0.458 245 N N 0.000 118.735 118.700 0.058 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.161 53.050 0.185 0.000 0.885 245 N CB 0.000 38.663 38.487 0.293 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667