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 1tio_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQR DATA SEQUENCE LXXGEDNINV 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 0.000 176.100 176.117 -0.028 0.000 1.063 16 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 16 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 17 V N 3.869 123.781 119.914 -0.003 0.000 2.398 17 V HA 0.692 4.811 4.120 -0.001 0.000 0.286 17 V C 1.091 177.191 176.094 0.009 0.000 1.026 17 V CA 0.416 62.713 62.300 -0.005 0.000 0.868 17 V CB 1.281 33.106 31.823 0.003 0.000 0.982 17 V HN 1.155 nan 8.190 nan 0.000 0.443 18 G N 3.577 112.377 108.800 0.000 0.000 2.160 18 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.251 18 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.251 18 G C 0.490 175.409 174.900 0.032 0.000 1.008 18 G CA 0.301 45.403 45.100 0.003 0.000 0.724 18 G HN 1.285 nan 8.290 nan 0.000 0.514 19 G N -0.693 108.127 108.800 0.033 0.000 2.641 19 G HA2 0.862 4.822 3.960 -0.001 0.000 0.239 19 G HA3 0.862 4.822 3.960 -0.001 0.000 0.239 19 G C -0.300 174.682 174.900 0.137 0.000 1.402 19 G CA -0.324 44.817 45.100 0.068 0.000 1.046 19 G HN 1.332 nan 8.290 nan 0.000 0.565 20 Y N -3.272 117.010 120.300 -0.030 0.000 2.615 20 Y HA 0.676 5.225 4.550 -0.001 0.000 0.341 20 Y C -0.272 175.603 175.900 -0.041 0.000 1.089 20 Y CA -1.464 56.617 58.100 -0.030 0.000 1.049 20 Y CB 0.594 39.039 38.460 -0.024 0.000 1.296 20 Y HN 0.387 nan 8.280 nan 0.000 0.470 21 T N 1.918 116.498 114.554 0.043 0.000 2.769 21 T HA 0.104 4.454 4.350 -0.001 0.000 0.293 21 T C 0.887 175.560 174.700 -0.045 0.000 0.931 21 T CA -0.241 61.829 62.100 -0.051 0.000 1.139 21 T CB 0.139 69.016 68.868 0.015 0.000 0.881 21 T HN 0.926 nan 8.240 nan 0.000 0.532 22 c N 2.905 121.374 118.600 -0.218 0.000 2.393 22 c HA 0.284 4.853 4.570 -0.001 0.000 0.276 22 c C 1.719 175.802 174.090 -0.011 0.000 1.215 22 c CA 0.677 56.908 56.329 -0.162 0.000 1.743 22 c CB -1.611 40.756 42.510 -0.237 0.000 2.044 22 c HN 1.232 nan 8.230 nan 0.000 0.464 23 G N -1.297 107.486 108.800 -0.028 0.000 2.592 23 G HA2 0.449 4.408 3.960 -0.001 0.000 0.685 23 G HA3 0.449 4.408 3.960 -0.001 0.000 0.685 23 G C -0.637 174.256 174.900 -0.010 0.000 1.278 23 G CA -0.436 44.667 45.100 0.005 0.000 0.822 23 G HN 1.056 nan 8.290 nan 0.000 0.652 24 A N 1.005 123.830 122.820 0.009 0.000 2.522 24 A HA 0.547 4.866 4.320 -0.001 0.000 0.256 24 A C 1.303 178.888 177.584 0.003 0.000 1.086 24 A CA 1.129 53.176 52.037 0.016 0.000 0.763 24 A CB -0.655 18.362 19.000 0.028 0.000 1.024 24 A HN 2.112 nan 8.150 nan 0.000 0.502 25 N N 0.612 119.310 118.700 -0.003 0.000 2.725 25 N HA -0.222 4.517 4.740 -0.001 0.000 0.249 25 N C 0.700 176.185 175.510 -0.041 0.000 1.103 25 N CA 1.115 54.154 53.050 -0.019 0.000 0.707 25 N CB -1.503 36.984 38.487 0.000 0.000 1.043 25 N HN 0.934 nan 8.380 nan 0.000 0.553 26 T N -4.649 109.869 114.554 -0.059 0.000 3.081 26 T HA 0.236 4.586 4.350 -0.001 0.000 0.250 26 T C 0.523 175.158 174.700 -0.109 0.000 1.100 26 T CA 0.234 62.303 62.100 -0.052 0.000 1.038 26 T CB 0.580 69.436 68.868 -0.021 0.000 0.962 26 T HN 0.041 nan 8.240 nan 0.000 0.516 27 V N 3.833 123.617 119.914 -0.217 0.000 2.313 27 V HA 0.304 4.424 4.120 -0.001 0.000 0.262 27 V C -1.591 174.172 176.094 -0.552 0.000 1.011 27 V CA -1.696 60.316 62.300 -0.481 0.000 0.858 27 V CB 1.176 32.706 31.823 -0.487 0.000 1.104 27 V HN 0.167 nan 8.190 nan 0.000 0.456 28 P HA -0.159 nan 4.420 nan 0.000 0.223 28 P C 0.901 178.137 177.300 -0.107 0.000 1.144 28 P CA 1.366 64.369 63.100 -0.161 0.000 0.783 28 P CB 0.071 31.760 31.700 -0.019 0.000 0.771 29 Y N -1.643 118.682 120.300 0.041 0.000 2.457 29 Y HA 0.438 4.987 4.550 -0.001 0.000 0.263 29 Y C 1.135 177.073 175.900 0.063 0.000 1.164 29 Y CA -1.221 56.909 58.100 0.050 0.000 1.274 29 Y CB -1.256 37.229 38.460 0.042 0.000 1.097 29 Y HN -0.151 nan 8.280 nan 0.000 0.523 30 Q N 2.872 122.562 119.800 -0.183 0.000 2.297 30 Q HA 0.431 4.771 4.340 -0.001 0.000 0.267 30 Q C -0.480 175.611 176.000 0.152 0.000 1.006 30 Q CA -0.422 55.377 55.803 -0.007 0.000 0.896 30 Q CB 1.165 29.789 28.738 -0.191 0.000 1.186 30 Q HN 0.356 nan 8.270 nan 0.000 0.392 31 V N 0.893 120.936 119.914 0.216 0.000 2.960 31 V HA 0.846 4.966 4.120 -0.001 0.000 0.315 31 V C -0.712 175.553 176.094 0.284 0.000 1.087 31 V CA -0.750 61.681 62.300 0.219 0.000 0.982 31 V CB 2.050 33.945 31.823 0.120 0.000 1.039 31 V HN 0.721 nan 8.190 nan 0.000 0.437 32 S N 2.770 118.557 115.700 0.145 0.000 2.454 32 S HA 0.713 5.183 4.470 -0.001 0.000 0.306 32 S C -0.688 173.817 174.600 -0.158 0.000 1.100 32 S CA -0.754 57.473 58.200 0.044 0.000 1.087 32 S CB 0.726 63.778 63.200 -0.247 0.000 1.019 32 S HN 0.796 nan 8.310 nan 0.000 0.480 33 L N 5.236 126.229 121.223 -0.383 0.000 2.276 33 L HA 0.516 4.856 4.340 -0.001 0.000 0.286 33 L C 0.649 177.113 176.870 -0.678 0.000 1.061 33 L CA -0.626 53.855 54.840 -0.598 0.000 0.807 33 L CB 0.898 42.366 42.059 -0.985 0.000 1.177 33 L HN 0.676 nan 8.230 nan 0.000 0.429 38 G N 0.542 109.112 108.800 -0.383 0.000 2.213 38 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.226 38 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.226 38 G C -0.208 174.662 174.900 -0.050 0.000 0.992 38 G CA 0.641 45.628 45.100 -0.189 0.000 0.632 38 G HN 1.936 nan 8.290 nan 0.000 0.511 39 Y N -2.268 118.013 120.300 -0.031 0.000 2.662 39 Y HA 0.696 5.246 4.550 -0.001 0.000 0.334 39 Y C -0.431 175.490 175.900 0.035 0.000 1.185 39 Y CA -1.445 56.642 58.100 -0.021 0.000 1.074 39 Y CB 0.123 38.571 38.460 -0.021 0.000 1.330 39 Y HN 0.447 nan 8.280 nan 0.000 0.458 40 H N 2.399 121.511 119.070 0.069 0.000 2.803 40 H HA 0.327 4.883 4.556 -0.001 0.000 0.330 40 H C -0.105 175.335 175.328 0.188 0.000 1.057 40 H CA 0.363 56.383 56.048 -0.046 0.000 1.458 40 H CB 0.563 30.233 29.762 -0.153 0.000 1.470 40 H HN 0.676 nan 8.280 nan 0.000 0.560 41 F N 1.024 120.652 119.950 -0.536 0.000 2.834 41 F HA 0.444 4.970 4.527 -0.001 0.000 0.332 41 F C -0.515 175.055 175.800 -0.383 0.000 1.056 41 F CA -0.695 57.140 58.000 -0.274 0.000 1.178 41 F CB 0.065 39.050 39.000 -0.025 0.000 1.037 41 F HN 0.479 nan 8.300 nan 0.000 0.580 42 c N 0.492 118.399 118.600 -1.156 0.000 3.312 42 c HA 0.747 5.317 4.570 -0.001 0.000 0.332 42 c C 0.613 174.472 174.090 -0.385 0.000 1.340 42 c CA -0.551 55.426 56.329 -0.587 0.000 1.265 42 c CB 1.156 43.380 42.510 -0.477 0.000 1.563 42 c HN 0.706 nan 8.230 nan 0.000 0.471 43 G N -0.150 108.635 108.800 -0.025 0.000 2.613 43 G HA2 0.846 4.806 3.960 -0.001 0.000 0.303 43 G HA3 0.846 4.806 3.960 -0.001 0.000 0.303 43 G C -0.283 174.642 174.900 0.042 0.000 1.312 43 G CA 0.140 45.324 45.100 0.140 0.000 1.036 43 G HN 1.532 nan 8.290 nan 0.000 0.513 44 G N -1.945 106.918 108.800 0.104 0.000 2.466 44 G HA2 0.514 4.473 3.960 -0.001 0.000 0.291 44 G HA3 0.514 4.473 3.960 -0.001 0.000 0.291 44 G C -1.352 173.635 174.900 0.145 0.000 1.460 44 G CA -0.302 44.852 45.100 0.089 0.000 0.791 44 G HN 0.894 nan 8.290 nan 0.000 0.505 45 S N -0.668 115.121 115.700 0.149 0.000 2.521 45 S HA 0.571 5.040 4.470 -0.001 0.000 0.295 45 S C -0.777 173.924 174.600 0.169 0.000 1.098 45 S CA -0.536 57.783 58.200 0.199 0.000 0.999 45 S CB 1.790 65.089 63.200 0.165 0.000 1.034 45 S HN 0.760 nan 8.310 nan 0.000 0.483 46 L N 4.604 125.945 121.223 0.196 0.000 2.315 46 L HA 0.442 4.781 4.340 -0.001 0.000 0.283 46 L C 0.651 177.607 176.870 0.144 0.000 1.089 46 L CA 0.117 55.053 54.840 0.161 0.000 0.833 46 L CB 0.112 42.263 42.059 0.155 0.000 1.170 46 L HN 0.818 nan 8.230 nan 0.000 0.442 47 I N 1.142 121.794 120.570 0.136 0.000 3.854 47 I HA 0.385 4.555 4.170 -0.001 0.000 0.312 47 I C -0.083 176.095 176.117 0.103 0.000 1.273 47 I CA -0.131 61.230 61.300 0.101 0.000 1.298 47 I CB -0.159 37.890 38.000 0.081 0.000 1.071 47 I HN 0.707 nan 8.210 nan 0.000 0.428 48 N N -0.605 118.178 118.700 0.139 0.000 3.227 48 N HA 0.101 4.840 4.740 -0.001 0.000 0.241 48 N C 0.381 175.967 175.510 0.127 0.000 1.480 48 N CA -0.122 53.005 53.050 0.130 0.000 0.886 48 N CB 0.666 39.242 38.487 0.147 0.000 1.406 48 N HN -0.087 nan 8.380 nan 0.000 0.514 49 S N -1.570 114.189 115.700 0.098 0.000 2.465 49 S HA -0.222 4.247 4.470 -0.001 0.000 0.241 49 S C 1.129 175.751 174.600 0.037 0.000 1.000 49 S CA 1.599 59.837 58.200 0.064 0.000 0.964 49 S CB -0.350 62.879 63.200 0.048 0.000 0.763 49 S HN 0.716 nan 8.310 nan 0.000 0.512 50 Q N -1.247 118.585 119.800 0.053 0.000 2.164 50 Q HA 0.339 4.679 4.340 -0.001 0.000 0.226 50 Q C -1.131 174.674 176.000 -0.324 0.000 0.813 50 Q CA -0.436 55.297 55.803 -0.117 0.000 0.978 50 Q CB 0.674 29.330 28.738 -0.137 0.000 1.149 50 Q HN 0.644 nan 8.270 nan 0.000 0.489 51 W N -0.160 121.143 121.300 0.006 0.000 2.819 51 W HA 0.642 5.302 4.660 -0.001 0.000 0.337 51 W C -1.031 175.498 176.519 0.017 0.000 1.077 51 W CA -0.728 56.618 57.345 0.002 0.000 1.226 51 W CB 1.685 31.133 29.460 -0.019 0.000 1.419 51 W HN -0.329 nan 8.180 nan 0.000 0.502 52 V N 3.349 123.411 119.914 0.246 0.000 2.656 52 V HA 0.587 4.706 4.120 -0.001 0.000 0.307 52 V C -0.624 175.585 176.094 0.192 0.000 1.051 52 V CA -1.112 61.290 62.300 0.170 0.000 0.893 52 V CB 1.823 33.702 31.823 0.092 0.000 0.999 52 V HN 0.290 nan 8.190 nan 0.000 0.426 53 V N 3.067 123.073 119.914 0.153 0.000 2.513 53 V HA 0.828 4.947 4.120 -0.001 0.000 0.299 53 V C 0.103 176.259 176.094 0.103 0.000 1.035 53 V CA -0.031 62.353 62.300 0.140 0.000 0.889 53 V CB 1.716 33.613 31.823 0.124 0.000 0.988 53 V HN 0.970 nan 8.190 nan 0.000 0.440 54 S N 2.250 118.000 115.700 0.083 0.000 2.880 54 S HA 0.870 5.340 4.470 -0.001 0.000 0.308 54 S C -0.765 173.835 174.600 -0.000 0.000 1.195 54 S CA 0.113 58.334 58.200 0.034 0.000 0.866 54 S CB 1.622 64.826 63.200 0.006 0.000 1.254 54 S HN 1.226 nan 8.310 nan 0.000 0.571 55 A N 0.574 123.356 122.820 -0.065 0.000 2.310 55 A HA 0.759 5.078 4.320 -0.001 0.000 0.299 55 A C 1.135 178.614 177.584 -0.175 0.000 1.147 55 A CA 0.137 52.103 52.037 -0.118 0.000 0.818 55 A CB 0.496 19.386 19.000 -0.184 0.000 1.096 55 A HN 1.377 nan 8.150 nan 0.000 0.495 56 A N 1.071 123.729 122.820 -0.270 0.000 1.972 56 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 56 A C 1.740 179.097 177.584 -0.380 0.000 1.169 56 A CA 1.734 53.483 52.037 -0.480 0.000 0.635 56 A CB -0.944 17.370 19.000 -1.144 0.000 0.810 56 A HN 1.085 nan 8.150 nan 0.000 0.446 57 H N -2.197 116.728 119.070 -0.242 0.000 2.559 57 H HA -0.005 4.551 4.556 -0.001 0.000 0.273 57 H C 1.190 176.582 175.328 0.107 0.000 1.000 57 H CA 1.229 57.298 56.048 0.035 0.000 1.195 57 H CB -0.535 29.311 29.762 0.140 0.000 1.368 57 H HN 0.392 nan 8.280 nan 0.000 0.592 58 c N 1.203 119.684 118.600 -0.197 0.000 2.697 58 c HA 0.087 4.656 4.570 -0.001 0.000 0.267 58 c C 0.802 174.977 174.090 0.143 0.000 1.278 58 c CA -0.689 55.631 56.329 -0.015 0.000 1.708 58 c CB -2.194 40.265 42.510 -0.085 0.000 1.860 58 c HN 0.572 nan 8.230 nan 0.000 0.589 59 Y N 3.895 124.204 120.300 0.016 0.000 2.610 59 Y HA 0.357 4.906 4.550 -0.000 0.000 0.332 59 Y C 0.390 176.286 175.900 -0.007 0.000 1.201 59 Y CA 0.573 58.688 58.100 0.024 0.000 1.465 59 Y CB 0.119 38.582 38.460 0.005 0.000 1.283 59 Y HN 0.504 nan 8.280 nan 0.000 0.563 60 K N 2.325 121.957 120.400 -1.279 0.000 2.660 60 K HA 0.489 4.808 4.320 -0.001 0.000 0.285 60 K C -1.680 174.407 176.600 -0.855 0.000 0.997 60 K CA -0.688 54.955 56.287 -1.073 0.000 0.861 60 K CB 0.419 32.514 32.500 -0.675 0.000 1.469 60 K HN 0.584 nan 8.250 nan 0.000 0.395 61 S N -0.202 115.182 115.700 -0.526 0.000 2.610 61 S HA 0.642 5.111 4.470 -0.001 0.000 0.273 61 S C 0.849 175.321 174.600 -0.215 0.000 1.274 61 S CA 0.001 58.042 58.200 -0.265 0.000 1.023 61 S CB 0.985 64.114 63.200 -0.118 0.000 0.962 61 S HN 1.719 nan 8.310 nan 0.000 0.523 62 G N 0.970 109.687 108.800 -0.139 0.000 2.204 62 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.244 62 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.244 62 G C -0.234 174.594 174.900 -0.121 0.000 1.062 62 G CA -0.233 44.794 45.100 -0.123 0.000 0.798 62 G HN 0.770 nan 8.290 nan 0.000 0.496 63 I N 0.414 120.934 120.570 -0.085 0.000 2.395 63 I HA 0.371 4.540 4.170 -0.001 0.000 0.289 63 I C 0.721 176.809 176.117 -0.050 0.000 1.023 63 I CA -0.292 60.995 61.300 -0.023 0.000 1.350 63 I CB 1.480 39.498 38.000 0.030 0.000 1.409 63 I HN 0.452 nan 8.210 nan 0.000 0.507 64 Q N 6.626 126.383 119.800 -0.071 0.000 3.184 64 Q HA 0.671 5.010 4.340 -0.001 0.000 0.236 64 Q C -1.090 174.847 176.000 -0.104 0.000 1.038 64 Q CA -0.837 54.913 55.803 -0.090 0.000 0.857 64 Q CB 1.877 30.538 28.738 -0.128 0.000 1.957 64 Q HN 0.569 nan 8.270 nan 0.000 0.453 65 R N 0.539 121.030 120.500 -0.016 0.000 3.321 65 R HA 0.263 4.603 4.340 -0.001 0.000 0.285 65 R C -1.656 174.718 176.300 0.125 0.000 1.149 65 R CA -0.279 55.874 56.100 0.088 0.000 1.191 65 R CB 0.534 30.765 30.300 -0.116 0.000 1.276 65 R HN 0.372 nan 8.270 nan 0.000 0.429 70 E N 0.315 120.617 120.200 0.170 0.000 2.277 70 E HA 0.443 4.792 4.350 -0.001 0.000 0.274 70 E C -0.003 176.795 176.600 0.330 0.000 1.022 70 E CA -0.275 56.244 56.400 0.198 0.000 0.853 70 E CB 2.639 32.389 29.700 0.084 0.000 1.086 70 E HN 0.190 nan 8.360 nan 0.000 0.397 71 D N 0.614 121.177 120.400 0.272 0.000 3.093 71 D HA -0.053 4.587 4.640 -0.001 0.000 0.206 71 D C -0.217 176.293 176.300 0.350 0.000 1.512 71 D CA -0.077 54.109 54.000 0.310 0.000 1.420 71 D CB 0.257 41.146 40.800 0.149 0.000 1.166 71 D HN 0.232 nan 8.370 nan 0.000 0.285 72 N N 1.337 120.139 118.700 0.171 0.000 2.415 72 N HA 0.102 4.841 4.740 -0.001 0.000 0.246 72 N C 1.170 176.676 175.510 -0.005 0.000 1.078 72 N CA -0.093 53.022 53.050 0.108 0.000 0.942 72 N CB 0.630 39.160 38.487 0.071 0.000 1.140 72 N HN 0.434 nan 8.380 nan 0.000 0.501 73 I N 0.226 120.693 120.570 -0.171 0.000 3.334 73 I HA 0.044 4.213 4.170 -0.001 0.000 0.282 73 I C 0.469 176.483 176.117 -0.172 0.000 1.313 73 I CA 0.559 61.661 61.300 -0.330 0.000 1.396 73 I CB -0.070 37.484 38.000 -0.743 0.000 1.054 73 I HN 0.201 nan 8.210 nan 0.000 0.495 74 N N 0.667 119.317 118.700 -0.083 0.000 2.184 74 N HA 0.251 4.990 4.740 -0.001 0.000 0.206 74 N C -0.315 175.194 175.510 -0.003 0.000 1.151 74 N CA 0.271 53.297 53.050 -0.041 0.000 0.878 74 N CB 1.784 40.256 38.487 -0.025 0.000 1.014 74 N HN 0.170 nan 8.380 nan 0.000 0.512 75 V N 1.401 121.322 119.914 0.012 0.000 2.588 75 V HA 0.320 4.439 4.120 -0.001 0.000 0.304 75 V C 0.067 176.189 176.094 0.046 0.000 1.042 75 V CA -0.848 61.469 62.300 0.029 0.000 0.877 75 V CB 2.596 34.435 31.823 0.027 0.000 0.996 75 V HN -0.278 nan 8.190 nan 0.000 0.425 76 V N 4.667 124.611 119.914 0.050 0.000 2.370 76 V HA 0.156 4.276 4.120 -0.001 0.000 0.257 76 V C 1.102 177.203 176.094 0.013 0.000 1.064 76 V CA 0.213 62.539 62.300 0.043 0.000 0.975 76 V CB 0.262 32.105 31.823 0.033 0.000 1.067 76 V HN 1.006 nan 8.190 nan 0.000 0.485 77 E N 3.560 123.767 120.200 0.013 0.000 2.479 77 E HA 0.240 4.589 4.350 -0.001 0.000 0.193 77 E C 1.689 178.282 176.600 -0.011 0.000 1.049 77 E CA 0.554 56.958 56.400 0.007 0.000 0.870 77 E CB 0.483 30.196 29.700 0.022 0.000 0.944 77 E HN 1.001 nan 8.360 nan 0.000 0.492 78 G N 1.697 110.475 108.800 -0.036 0.000 2.176 78 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.232 78 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.232 78 G C 0.605 175.471 174.900 -0.058 0.000 0.986 78 G CA 0.213 45.281 45.100 -0.053 0.000 0.643 78 G HN 0.317 nan 8.290 nan 0.000 0.522 79 N N 0.279 118.952 118.700 -0.045 0.000 2.184 79 N HA 0.312 5.052 4.740 -0.001 0.000 0.206 79 N C 0.224 175.702 175.510 -0.053 0.000 1.151 79 N CA -0.137 52.891 53.050 -0.037 0.000 0.878 79 N CB 0.512 38.995 38.487 -0.006 0.000 1.014 79 N HN 0.488 nan 8.380 nan 0.000 0.512 80 E N 1.028 121.165 120.200 -0.106 0.000 2.373 80 E HA 0.204 4.554 4.350 -0.001 0.000 0.263 80 E C -0.355 176.081 176.600 -0.273 0.000 1.073 80 E CA 0.289 56.591 56.400 -0.163 0.000 0.894 80 E CB 0.707 30.235 29.700 -0.285 0.000 1.008 80 E HN 0.083 nan 8.360 nan 0.000 0.420 81 Q N 1.540 121.240 119.800 -0.167 0.000 2.269 81 Q HA 0.329 4.668 4.340 -0.001 0.000 0.263 81 Q C -1.375 174.695 176.000 0.117 0.000 0.983 81 Q CA -0.562 55.171 55.803 -0.116 0.000 0.777 81 Q CB 1.180 29.904 28.738 -0.023 0.000 1.273 81 Q HN 0.368 nan 8.270 nan 0.000 0.440 82 F N 3.603 123.533 119.950 -0.034 0.000 2.361 82 F HA 0.541 5.068 4.527 -0.001 0.000 0.364 82 F C -0.002 175.772 175.800 -0.043 0.000 1.117 82 F CA -1.169 56.805 58.000 -0.043 0.000 1.071 82 F CB 0.581 39.554 39.000 -0.046 0.000 1.188 82 F HN 0.325 nan 8.300 nan 0.000 0.464 83 I N 1.845 122.495 120.570 0.133 0.000 2.466 83 I HA 0.285 4.454 4.170 -0.001 0.000 0.289 83 I C 0.117 176.235 176.117 0.002 0.000 1.026 83 I CA -0.541 60.786 61.300 0.045 0.000 1.078 83 I CB 2.063 40.071 38.000 0.013 0.000 1.249 83 I HN 0.304 nan 8.210 nan 0.000 0.429 84 S N 3.473 119.165 115.700 -0.014 0.000 2.585 84 S HA 0.525 4.994 4.470 -0.001 0.000 0.273 84 S C 0.268 174.833 174.600 -0.059 0.000 1.339 84 S CA -0.613 57.564 58.200 -0.038 0.000 1.028 84 S CB 1.207 64.385 63.200 -0.036 0.000 0.906 84 S HN 0.684 nan 8.310 nan 0.000 0.528 85 A N 1.679 124.460 122.820 -0.064 0.000 2.363 85 A HA 0.418 4.738 4.320 -0.001 0.000 0.270 85 A C 1.204 178.739 177.584 -0.082 0.000 1.121 85 A CA -0.300 51.687 52.037 -0.083 0.000 0.800 85 A CB 0.193 19.157 19.000 -0.060 0.000 1.052 85 A HN 0.882 nan 8.150 nan 0.000 0.493 86 S N 1.440 117.070 115.700 -0.117 0.000 2.439 86 S HA 0.134 4.603 4.470 -0.001 0.000 0.224 86 S C 0.537 175.097 174.600 -0.066 0.000 1.029 86 S CA 0.740 58.883 58.200 -0.094 0.000 0.946 86 S CB -0.280 62.847 63.200 -0.122 0.000 0.797 86 S HN 0.920 nan 8.310 nan 0.000 0.504 87 K N 0.057 120.406 120.400 -0.084 0.000 2.562 87 K HA 0.603 4.923 4.320 -0.001 0.000 0.267 87 K C -1.818 174.800 176.600 0.030 0.000 0.938 87 K CA -0.650 55.632 56.287 -0.009 0.000 0.840 87 K CB 1.626 34.134 32.500 0.013 0.000 1.390 87 K HN -0.042 nan 8.250 nan 0.000 0.428 88 S N 2.152 117.921 115.700 0.116 0.000 2.500 88 S HA 0.577 5.047 4.470 -0.001 0.000 0.301 88 S C -0.652 174.075 174.600 0.213 0.000 1.092 88 S CA -0.785 57.527 58.200 0.187 0.000 1.030 88 S CB 0.663 64.019 63.200 0.259 0.000 1.031 88 S HN 0.515 nan 8.310 nan 0.000 0.483 89 I N 2.714 123.433 120.570 0.249 0.000 2.448 89 I HA 0.305 4.474 4.170 -0.001 0.000 0.281 89 I C -0.585 175.714 176.117 0.302 0.000 1.027 89 I CA -0.664 60.787 61.300 0.253 0.000 1.111 89 I CB 1.538 39.696 38.000 0.264 0.000 1.236 89 I HN 0.277 nan 8.210 nan 0.000 0.452 90 V N 5.216 125.242 119.914 0.187 0.000 2.649 90 V HA 0.082 4.202 4.120 -0.001 0.000 0.292 90 V C 0.729 176.933 176.094 0.183 0.000 1.055 90 V CA -0.407 61.971 62.300 0.130 0.000 1.023 90 V CB 0.950 32.757 31.823 -0.027 0.000 0.992 90 V HN 0.619 nan 8.190 nan 0.000 0.480 91 H N 7.619 126.672 119.070 -0.028 0.000 3.064 91 H HA 0.006 4.562 4.556 -0.001 0.000 0.329 91 H C -1.389 173.866 175.328 -0.122 0.000 1.020 91 H CA -0.825 55.021 56.048 -0.337 0.000 1.402 91 H CB 1.524 30.943 29.762 -0.572 0.000 1.379 91 H HN 0.428 nan 8.280 nan 0.000 0.594 92 P HA -0.136 nan 4.420 nan 0.000 0.217 92 P C 0.679 177.938 177.300 -0.068 0.000 1.151 92 P CA 1.263 64.215 63.100 -0.246 0.000 0.849 92 P CB 0.225 31.747 31.700 -0.295 0.000 0.787 93 S N -1.951 113.791 115.700 0.070 0.000 2.622 93 S HA 0.063 4.533 4.470 -0.001 0.000 0.236 93 S C 0.295 175.022 174.600 0.212 0.000 0.956 93 S CA -0.626 57.681 58.200 0.178 0.000 0.971 93 S CB -1.051 62.264 63.200 0.192 0.000 0.782 93 S HN 0.098 nan 8.310 nan 0.000 0.468 94 Y N 3.849 124.212 120.300 0.106 0.000 2.632 94 Y HA 0.260 4.811 4.550 0.001 0.000 0.329 94 Y C 0.013 175.916 175.900 0.005 0.000 1.174 94 Y CA -0.665 57.456 58.100 0.036 0.000 1.469 94 Y CB 0.099 38.575 38.460 0.027 0.000 1.242 94 Y HN 0.074 nan 8.280 nan 0.000 0.540 95 N N 3.666 122.023 118.700 -0.572 0.000 2.564 95 N HA 0.086 4.825 4.740 -0.001 0.000 0.248 95 N C 0.350 175.348 175.510 -0.852 0.000 0.986 95 N CA 0.222 52.929 53.050 -0.572 0.000 0.921 95 N CB 1.051 39.379 38.487 -0.266 0.000 1.136 95 N HN 0.720 nan 8.380 nan 0.000 0.509 96 S N 2.893 118.024 115.700 -0.948 0.000 2.442 96 S HA -0.091 4.378 4.470 -0.001 0.000 0.236 96 S C 1.180 175.598 174.600 -0.302 0.000 1.007 96 S CA 0.687 58.533 58.200 -0.589 0.000 0.965 96 S CB -0.022 63.017 63.200 -0.269 0.000 0.773 96 S HN 0.490 nan 8.310 nan 0.000 0.504 97 N N 1.705 120.238 118.700 -0.279 0.000 2.300 97 N HA -0.001 4.738 4.740 -0.001 0.000 0.179 97 N C 1.711 177.071 175.510 -0.250 0.000 1.016 97 N CA 1.789 54.709 53.050 -0.215 0.000 0.876 97 N CB -0.376 38.011 38.487 -0.167 0.000 0.979 97 N HN 0.847 nan 8.380 nan 0.000 0.432 98 T N -2.561 111.834 114.554 -0.266 0.000 2.985 98 T HA 0.310 4.660 4.350 -0.001 0.000 0.254 98 T C 0.902 175.410 174.700 -0.319 0.000 1.021 98 T CA -0.202 61.731 62.100 -0.279 0.000 0.957 98 T CB 0.328 69.086 68.868 -0.183 0.000 1.047 98 T HN 0.088 nan 8.240 nan 0.000 0.511 99 L N 0.238 121.307 121.223 -0.256 0.000 4.496 99 L HA -0.166 4.174 4.340 -0.001 0.000 0.419 99 L C 0.083 176.984 176.870 0.051 0.000 1.139 99 L CA 0.176 54.965 54.840 -0.085 0.000 0.975 99 L CB -2.131 39.770 42.059 -0.263 0.000 2.099 99 L HN 0.393 nan 8.230 nan 0.000 0.818 100 N N 2.065 120.759 118.700 -0.010 0.000 2.513 100 N HA 0.123 4.863 4.740 -0.001 0.000 0.268 100 N C 0.723 176.303 175.510 0.116 0.000 1.180 100 N CA 0.651 53.733 53.050 0.054 0.000 0.948 100 N CB 0.311 38.801 38.487 0.006 0.000 1.083 100 N HN 0.244 nan 8.380 nan 0.000 0.455 101 N N 1.040 119.809 118.700 0.115 0.000 2.783 101 N HA -0.214 4.526 4.740 -0.001 0.000 0.247 101 N C -1.308 174.205 175.510 0.005 0.000 1.089 101 N CA 0.393 53.438 53.050 -0.009 0.000 0.690 101 N CB -1.177 37.273 38.487 -0.061 0.000 0.991 101 N HN 0.651 nan 8.380 nan 0.000 0.552 102 D N 1.429 121.862 120.400 0.055 0.000 2.498 102 D HA 0.423 5.062 4.640 -0.001 0.000 0.229 102 D C 0.061 176.266 176.300 -0.158 0.000 1.188 102 D CA 0.159 54.170 54.000 0.017 0.000 1.028 102 D CB -0.185 40.727 40.800 0.188 0.000 1.087 102 D HN 0.490 nan 8.370 nan 0.000 0.510 103 I N 2.179 122.590 120.570 -0.265 0.000 2.775 103 I HA 0.408 4.578 4.170 -0.001 0.000 0.295 103 I C -1.890 174.198 176.117 -0.049 0.000 1.287 103 I CA -0.846 60.330 61.300 -0.206 0.000 1.029 103 I CB 1.757 39.493 38.000 -0.441 0.000 1.282 103 I HN 0.174 nan 8.210 nan 0.000 0.426 104 M N 7.499 127.155 119.600 0.092 0.000 2.470 104 M HA 0.559 5.039 4.480 -0.001 0.000 0.285 104 M C -2.315 174.146 176.300 0.268 0.000 1.213 104 M CA -0.646 54.781 55.300 0.212 0.000 0.901 104 M CB 2.390 35.054 32.600 0.108 0.000 1.718 104 M HN 0.541 nan 8.290 nan 0.000 0.469 105 L N 4.432 125.847 121.223 0.320 0.000 2.346 105 L HA 0.657 4.996 4.340 -0.001 0.000 0.276 105 L C -1.180 175.889 176.870 0.332 0.000 1.006 105 L CA -0.746 54.277 54.840 0.304 0.000 0.817 105 L CB 2.193 44.367 42.059 0.192 0.000 1.272 105 L HN 0.679 nan 8.230 nan 0.000 0.421 106 I N 3.065 123.813 120.570 0.296 0.000 2.447 106 I HA 0.333 4.502 4.170 -0.001 0.000 0.287 106 I C -0.399 175.621 176.117 -0.160 0.000 1.023 106 I CA -0.577 60.782 61.300 0.099 0.000 1.083 106 I CB 2.105 40.138 38.000 0.054 0.000 1.245 106 I HN 0.489 nan 8.210 nan 0.000 0.434 107 K N 6.966 127.061 120.400 -0.508 0.000 2.183 107 K HA 0.594 4.913 4.320 -0.001 0.000 0.274 107 K C -0.931 175.366 176.600 -0.506 0.000 1.009 107 K CA -0.593 55.072 56.287 -1.037 0.000 0.888 107 K CB 1.131 32.803 32.500 -1.379 0.000 1.078 107 K HN 0.540 nan 8.250 nan 0.000 0.459 108 L N 4.540 125.497 121.223 -0.444 0.000 2.395 108 L HA 0.206 4.545 4.340 -0.001 0.000 0.269 108 L C 1.407 178.152 176.870 -0.208 0.000 1.133 108 L CA -0.359 54.339 54.840 -0.238 0.000 0.812 108 L CB 0.866 42.825 42.059 -0.167 0.000 1.125 108 L HN 0.679 nan 8.230 nan 0.000 0.452 109 K N 0.703 121.024 120.400 -0.131 0.000 2.209 109 K HA -0.065 4.255 4.320 -0.001 0.000 0.204 109 K C 0.362 176.913 176.600 -0.083 0.000 1.048 109 K CA 1.034 57.262 56.287 -0.098 0.000 0.940 109 K CB 0.022 32.484 32.500 -0.064 0.000 0.729 109 K HN 0.780 nan 8.250 nan 0.000 0.451 110 S N -0.916 114.738 115.700 -0.077 0.000 2.556 110 S HA 0.630 5.100 4.470 -0.001 0.000 0.271 110 S C -0.769 173.798 174.600 -0.056 0.000 1.135 110 S CA -1.217 56.950 58.200 -0.056 0.000 0.858 110 S CB 1.995 65.174 63.200 -0.035 0.000 1.114 110 S HN 0.130 nan 8.310 nan 0.000 0.468 111 A N 1.218 124.014 122.820 -0.040 0.000 2.445 111 A HA 0.708 5.028 4.320 -0.001 0.000 0.242 111 A C 0.727 178.303 177.584 -0.014 0.000 1.075 111 A CA -0.013 52.008 52.037 -0.026 0.000 0.777 111 A CB -0.449 18.547 19.000 -0.007 0.000 1.013 111 A HN 1.688 nan 8.150 nan 0.000 0.493 112 A N 1.535 124.353 122.820 -0.003 0.000 2.304 112 A HA 0.568 4.888 4.320 -0.001 0.000 0.271 112 A C 0.521 178.110 177.584 0.009 0.000 1.091 112 A CA -0.251 51.789 52.037 0.005 0.000 0.812 112 A CB 0.147 19.159 19.000 0.019 0.000 1.056 112 A HN 0.927 nan 8.150 nan 0.000 0.489 113 S N 1.267 116.970 115.700 0.005 0.000 2.411 113 S HA 0.414 4.884 4.470 -0.001 0.000 0.294 113 S C -0.168 174.440 174.600 0.013 0.000 1.115 113 S CA -0.303 57.900 58.200 0.005 0.000 1.071 113 S CB -0.078 63.119 63.200 -0.005 0.000 0.967 113 S HN 0.476 nan 8.310 nan 0.000 0.488 114 L N 4.500 125.735 121.223 0.020 0.000 2.326 114 L HA 0.492 4.832 4.340 -0.001 0.000 0.278 114 L C 0.295 177.179 176.870 0.022 0.000 1.092 114 L CA -0.480 54.377 54.840 0.028 0.000 0.810 114 L CB 0.363 42.445 42.059 0.037 0.000 1.153 114 L HN 0.714 nan 8.230 nan 0.000 0.439 115 N N -1.187 117.528 118.700 0.024 0.000 3.243 115 N HA 0.170 4.910 4.740 -0.001 0.000 0.280 115 N C 0.256 175.780 175.510 0.024 0.000 1.545 115 N CA -0.296 52.765 53.050 0.019 0.000 0.854 115 N CB 0.604 39.097 38.487 0.011 0.000 1.612 115 N HN 0.340 nan 8.380 nan 0.000 0.577 116 S N -0.847 114.865 115.700 0.020 0.000 2.442 116 S HA -0.096 4.373 4.470 -0.001 0.000 0.236 116 S C 1.237 175.848 174.600 0.019 0.000 1.007 116 S CA 0.654 58.868 58.200 0.022 0.000 0.965 116 S CB -0.444 62.767 63.200 0.017 0.000 0.773 116 S HN 0.553 nan 8.310 nan 0.000 0.504 117 R N 0.114 120.622 120.500 0.014 0.000 2.223 117 R HA 0.296 4.636 4.340 -0.001 0.000 0.198 117 R C -0.475 175.832 176.300 0.011 0.000 0.984 117 R CA 0.337 56.441 56.100 0.008 0.000 1.018 117 R CB 0.338 30.642 30.300 0.006 0.000 0.945 117 R HN 0.272 nan 8.270 nan 0.000 0.479 118 V N 1.345 121.273 119.914 0.022 0.000 2.380 118 V HA 0.580 4.700 4.120 -0.001 0.000 0.286 118 V C -0.655 175.470 176.094 0.052 0.000 1.015 118 V CA -0.675 61.646 62.300 0.035 0.000 0.834 118 V CB 1.280 33.122 31.823 0.032 0.000 1.009 118 V HN 0.207 nan 8.190 nan 0.000 0.428 119 A N 3.609 126.475 122.820 0.077 0.000 2.515 119 A HA 0.954 5.274 4.320 -0.001 0.000 0.296 119 A C -0.087 177.588 177.584 0.152 0.000 1.094 119 A CA -0.463 51.635 52.037 0.101 0.000 0.718 119 A CB 2.043 21.103 19.000 0.101 0.000 1.307 119 A HN 0.868 nan 8.150 nan 0.000 0.408 120 S N 0.045 115.822 115.700 0.128 0.000 2.646 120 S HA 0.697 5.166 4.470 -0.001 0.000 0.276 120 S C -0.286 174.379 174.600 0.107 0.000 1.222 120 S CA -0.384 57.894 58.200 0.130 0.000 1.014 120 S CB 1.069 64.325 63.200 0.093 0.000 0.991 120 S HN 1.049 nan 8.310 nan 0.000 0.533 121 I N 1.316 121.912 120.570 0.045 0.000 2.460 121 I HA 0.444 4.614 4.170 -0.001 0.000 0.298 121 I C -0.046 176.031 176.117 -0.067 0.000 0.989 121 I CA -0.172 61.064 61.300 -0.106 0.000 1.173 121 I CB 1.759 39.510 38.000 -0.415 0.000 1.338 121 I HN 0.789 nan 8.210 nan 0.000 0.456 122 S N 6.562 122.220 115.700 -0.070 0.000 2.576 122 S HA 0.467 4.937 4.470 -0.001 0.000 0.276 122 S C -0.117 174.455 174.600 -0.046 0.000 1.339 122 S CA -0.520 57.656 58.200 -0.041 0.000 1.039 122 S CB 0.394 63.575 63.200 -0.032 0.000 0.902 122 S HN 0.457 nan 8.310 nan 0.000 0.516 123 L N 4.207 125.417 121.223 -0.021 0.000 2.399 123 L HA 0.409 4.748 4.340 -0.001 0.000 0.266 123 L C -1.785 175.079 176.870 -0.010 0.000 1.114 123 L CA -1.947 52.889 54.840 -0.007 0.000 0.804 123 L CB 0.404 42.468 42.059 0.009 0.000 1.146 123 L HN 0.403 nan 8.230 nan 0.000 0.451 124 P HA 0.166 nan 4.420 nan 0.000 0.276 124 P C -0.696 176.600 177.300 -0.006 0.000 1.244 124 P CA -0.361 62.731 63.100 -0.013 0.000 0.801 124 P CB 1.208 32.897 31.700 -0.018 0.000 1.006 128 c N 2.222 120.790 118.600 -0.053 0.000 2.605 128 c HA 0.794 5.363 4.570 -0.001 0.000 0.404 128 c C 1.438 175.461 174.090 -0.112 0.000 1.284 128 c CA 0.249 56.527 56.329 -0.085 0.000 2.199 128 c CB -0.239 42.222 42.510 -0.080 0.000 2.647 128 c HN 1.100 nan 8.230 nan 0.000 0.604 129 A N 3.433 126.149 122.820 -0.172 0.000 2.340 129 A HA 0.577 4.897 4.320 -0.001 0.000 0.268 129 A C 0.431 177.904 177.584 -0.184 0.000 1.100 129 A CA -0.076 51.857 52.037 -0.174 0.000 0.803 129 A CB 0.313 19.186 19.000 -0.212 0.000 1.043 129 A HN 0.903 nan 8.150 nan 0.000 0.488 133 G N 0.662 109.433 108.800 -0.047 0.000 2.195 133 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.224 133 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.224 133 G C 0.403 175.276 174.900 -0.045 0.000 0.990 133 G CA 0.496 45.572 45.100 -0.041 0.000 0.639 133 G HN 1.642 nan 8.290 nan 0.000 0.514 134 T N 1.414 115.932 114.554 -0.060 0.000 2.884 134 T HA 0.470 4.819 4.350 -0.001 0.000 0.298 134 T C 0.273 174.941 174.700 -0.053 0.000 0.998 134 T CA 0.223 62.288 62.100 -0.059 0.000 1.124 134 T CB 1.767 70.587 68.868 -0.081 0.000 0.931 134 T HN 0.476 nan 8.240 nan 0.000 0.531 135 Q N 1.685 121.464 119.800 -0.034 0.000 2.267 135 Q HA 0.423 4.763 4.340 -0.001 0.000 0.255 135 Q C -1.133 174.856 176.000 -0.018 0.000 0.923 135 Q CA -0.532 55.259 55.803 -0.020 0.000 0.925 135 Q CB 0.411 29.152 28.738 0.004 0.000 1.195 135 Q HN 0.770 nan 8.270 nan 0.000 0.417 136 c N 2.949 121.539 118.600 -0.017 0.000 2.848 136 c HA 0.620 5.189 4.570 -0.001 0.000 0.317 136 c C -1.008 173.090 174.090 0.013 0.000 1.260 136 c CA -0.986 55.334 56.329 -0.016 0.000 1.656 136 c CB 1.289 43.771 42.510 -0.046 0.000 2.174 136 c HN 0.867 nan 8.230 nan 0.000 0.479 137 L N 2.395 123.633 121.223 0.025 0.000 2.298 137 L HA 0.711 5.051 4.340 -0.001 0.000 0.284 137 L C -0.792 176.095 176.870 0.028 0.000 1.013 137 L CA 0.025 54.896 54.840 0.052 0.000 0.824 137 L CB 0.199 42.312 42.059 0.090 0.000 1.221 137 L HN 0.576 nan 8.230 nan 0.000 0.418 138 I N 4.214 124.786 120.570 0.004 0.000 2.493 138 I HA 0.673 4.842 4.170 -0.001 0.000 0.298 138 I C -0.171 175.921 176.117 -0.041 0.000 0.998 138 I CA -0.395 60.901 61.300 -0.007 0.000 1.137 138 I CB 1.954 39.950 38.000 -0.006 0.000 1.310 138 I HN 0.758 nan 8.210 nan 0.000 0.445 139 S N 3.032 118.703 115.700 -0.049 0.000 2.579 139 S HA 0.995 5.465 4.470 -0.001 0.000 0.272 139 S C -0.574 173.918 174.600 -0.179 0.000 1.141 139 S CA -0.718 57.382 58.200 -0.166 0.000 0.843 139 S CB 2.413 65.476 63.200 -0.228 0.000 1.122 139 S HN 1.156 nan 8.310 nan 0.000 0.468 140 G N -0.217 108.385 108.800 -0.329 0.000 2.316 140 G HA2 0.400 4.359 3.960 -0.001 0.000 0.296 140 G HA3 0.400 4.359 3.960 -0.001 0.000 0.296 140 G C -1.570 173.106 174.900 -0.373 0.000 1.399 140 G CA -0.809 44.119 45.100 -0.288 0.000 0.833 140 G HN 0.639 nan 8.290 nan 0.000 0.565 141 W N 1.413 122.681 121.300 -0.053 0.000 2.937 141 W HA 0.435 5.094 4.660 -0.001 0.000 0.435 141 W C 0.899 177.439 176.519 0.036 0.000 0.912 141 W CA -0.174 57.092 57.345 -0.132 0.000 2.209 141 W CB 0.906 30.082 29.460 -0.474 0.000 1.144 141 W HN 0.790 nan 8.180 nan 0.000 0.762 142 G N 1.000 109.942 108.800 0.236 0.000 2.547 142 G HA2 0.008 3.967 3.960 -0.001 0.000 0.291 142 G HA3 0.008 3.967 3.960 -0.001 0.000 0.291 142 G C 0.036 174.919 174.900 -0.029 0.000 1.211 142 G CA -0.487 44.761 45.100 0.247 0.000 0.950 142 G HN -0.053 nan 8.290 nan 0.000 0.504 143 N N -0.831 117.664 118.700 -0.341 0.000 2.294 143 N HA -0.032 4.707 4.740 -0.001 0.000 0.248 143 N C 1.451 176.806 175.510 -0.257 0.000 1.242 143 N CA 0.923 53.584 53.050 -0.647 0.000 0.848 143 N CB 0.834 38.987 38.487 -0.556 0.000 1.084 143 N HN 0.491 nan 8.380 nan 0.000 0.457 144 T N -1.146 113.277 114.554 -0.219 0.000 3.044 144 T HA 0.265 4.615 4.350 -0.001 0.000 0.260 144 T C 0.026 174.680 174.700 -0.076 0.000 1.019 144 T CA -0.051 61.985 62.100 -0.106 0.000 0.921 144 T CB 0.030 68.855 68.868 -0.072 0.000 1.053 144 T HN 0.404 nan 8.240 nan 0.000 0.533 145 K N 1.311 121.656 120.400 -0.091 0.000 2.324 145 K HA 0.498 4.818 4.320 -0.001 0.000 0.253 145 K C 0.755 177.333 176.600 -0.037 0.000 0.932 145 K CA -0.425 55.831 56.287 -0.052 0.000 0.799 145 K CB 2.030 34.502 32.500 -0.046 0.000 1.154 145 K HN 0.073 nan 8.250 nan 0.000 0.425 146 S N 0.253 115.944 115.700 -0.015 0.000 2.428 146 S HA -0.017 4.453 4.470 -0.001 0.000 0.230 146 S C 0.601 175.203 174.600 0.004 0.000 1.014 146 S CA 0.291 58.490 58.200 -0.000 0.000 0.957 146 S CB 0.104 63.308 63.200 0.007 0.000 0.784 146 S HN 0.363 nan 8.310 nan 0.000 0.499 147 S N 0.675 116.375 115.700 -0.000 0.000 2.647 147 S HA 0.723 5.193 4.470 -0.001 0.000 0.300 147 S C 0.105 174.707 174.600 0.002 0.000 1.129 147 S CA -0.193 58.011 58.200 0.006 0.000 1.029 147 S CB 1.259 64.464 63.200 0.008 0.000 1.007 147 S HN 1.114 nan 8.310 nan 0.000 0.484 148 G N 2.252 111.057 108.800 0.008 0.000 2.631 148 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.504 148 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.504 148 G C -0.806 174.094 174.900 0.000 0.000 1.306 148 G CA -0.732 44.374 45.100 0.010 0.000 0.897 148 G HN 0.779 nan 8.290 nan 0.000 0.520 149 T N -0.125 114.436 114.554 0.012 0.000 2.893 149 T HA 0.749 5.098 4.350 -0.001 0.000 0.293 149 T C -0.472 174.228 174.700 0.000 0.000 1.027 149 T CA 0.324 62.426 62.100 0.003 0.000 0.988 149 T CB 1.745 70.686 68.868 0.122 0.000 1.043 149 T HN 1.650 nan 8.240 nan 0.000 0.461 150 S N 2.331 117.973 115.700 -0.096 0.000 2.392 150 S HA 0.396 4.866 4.470 -0.001 0.000 0.246 150 S C -1.880 172.649 174.600 -0.119 0.000 0.999 150 S CA -0.593 57.591 58.200 -0.028 0.000 1.059 150 S CB 0.093 63.278 63.200 -0.025 0.000 1.194 150 S HN 0.559 nan 8.310 nan 0.000 0.421 151 Y N 4.940 125.269 120.300 0.049 0.000 2.326 151 Y HA 0.479 5.028 4.550 -0.001 0.000 0.337 151 Y C -1.463 174.474 175.900 0.062 0.000 1.023 151 Y CA -1.459 56.680 58.100 0.064 0.000 1.143 151 Y CB 0.928 39.432 38.460 0.074 0.000 1.183 151 Y HN 0.465 nan 8.280 nan 0.000 0.485 152 P HA 0.133 nan 4.420 nan 0.000 0.276 152 P C -0.523 176.900 177.300 0.204 0.000 1.252 152 P CA -0.228 62.963 63.100 0.152 0.000 0.802 152 P CB 1.747 33.509 31.700 0.104 0.000 1.035 153 D N -0.699 119.800 120.400 0.165 0.000 2.388 153 D HA 0.054 4.693 4.640 -0.001 0.000 0.208 153 D C 0.729 177.180 176.300 0.252 0.000 1.035 153 D CA 0.622 54.708 54.000 0.143 0.000 0.875 153 D CB 0.395 41.240 40.800 0.076 0.000 0.984 153 D HN 0.252 nan 8.370 nan 0.000 0.508 154 V N -0.529 119.540 119.914 0.257 0.000 2.850 154 V HA 0.447 4.566 4.120 -0.001 0.000 0.315 154 V C 0.059 176.229 176.094 0.125 0.000 1.064 154 V CA -1.292 61.170 62.300 0.270 0.000 0.979 154 V CB 1.898 33.790 31.823 0.116 0.000 1.039 154 V HN -0.158 nan 8.190 nan 0.000 0.452 155 L N 3.240 124.415 121.223 -0.081 0.000 2.462 155 L HA 0.354 4.693 4.340 -0.001 0.000 0.272 155 L C 0.249 176.859 176.870 -0.433 0.000 1.166 155 L CA 0.696 55.148 54.840 -0.647 0.000 0.880 155 L CB -0.235 41.427 42.059 -0.662 0.000 1.142 155 L HN 0.711 nan 8.230 nan 0.000 0.473 156 K N 4.249 124.365 120.400 -0.473 0.000 2.138 156 K HA 0.477 4.796 4.320 -0.001 0.000 0.263 156 K C -0.916 175.426 176.600 -0.430 0.000 0.965 156 K CA -0.389 55.680 56.287 -0.363 0.000 0.868 156 K CB 1.579 33.936 32.500 -0.238 0.000 1.083 156 K HN 0.602 nan 8.250 nan 0.000 0.443 157 c N 2.087 120.330 118.600 -0.594 0.000 2.667 157 c HA 0.706 5.275 4.570 -0.001 0.000 0.323 157 c C -0.902 172.870 174.090 -0.529 0.000 1.214 157 c CA -0.812 55.127 56.329 -0.650 0.000 1.721 157 c CB 1.300 43.226 42.510 -0.974 0.000 2.275 157 c HN 0.762 nan 8.230 nan 0.000 0.491 158 L N 2.390 123.514 121.223 -0.166 0.000 2.526 158 L HA 0.510 4.849 4.340 -0.001 0.000 0.263 158 L C -1.132 175.833 176.870 0.158 0.000 0.943 158 L CA -0.194 54.696 54.840 0.082 0.000 0.859 158 L CB 1.216 43.318 42.059 0.073 0.000 1.313 158 L HN 0.629 nan 8.230 nan 0.000 0.406 159 K N 4.071 124.620 120.400 0.249 0.000 2.240 159 K HA 0.884 5.203 4.320 -0.001 0.000 0.271 159 K C -0.978 175.744 176.600 0.203 0.000 1.018 159 K CA -0.410 55.989 56.287 0.186 0.000 0.874 159 K CB 1.708 34.313 32.500 0.174 0.000 1.098 159 K HN 0.736 nan 8.250 nan 0.000 0.458 160 A N 4.358 127.237 122.820 0.098 0.000 2.515 160 A HA 0.657 4.976 4.320 -0.001 0.000 0.298 160 A C -2.799 174.726 177.584 -0.099 0.000 1.059 160 A CA -1.535 50.495 52.037 -0.012 0.000 0.698 160 A CB 1.597 20.577 19.000 -0.034 0.000 1.289 160 A HN 0.435 nan 8.150 nan 0.000 0.404 161 P HA 0.528 nan 4.420 nan 0.000 0.285 161 P C -0.671 176.567 177.300 -0.104 0.000 1.269 161 P CA -0.426 62.600 63.100 -0.124 0.000 0.844 161 P CB 1.005 32.630 31.700 -0.125 0.000 1.094 162 I N 1.739 122.277 120.570 -0.054 0.000 2.496 162 I HA 0.125 4.295 4.170 -0.001 0.000 0.285 162 I C 0.891 177.008 176.117 0.000 0.000 1.080 162 I CA -0.391 60.915 61.300 0.011 0.000 1.404 162 I CB 0.144 38.103 38.000 -0.069 0.000 1.403 162 I HN 0.107 nan 8.210 nan 0.000 0.539 163 L N 5.144 126.396 121.223 0.048 0.000 2.421 163 L HA 0.301 4.640 4.340 -0.001 0.000 0.263 163 L C 0.729 177.626 176.870 0.044 0.000 1.122 163 L CA -0.609 54.247 54.840 0.026 0.000 0.804 163 L CB 1.113 43.192 42.059 0.032 0.000 1.150 163 L HN 0.673 nan 8.230 nan 0.000 0.457 164 S N -0.923 114.792 115.700 0.025 0.000 2.579 164 S HA 0.021 4.491 4.470 -0.001 0.000 0.275 164 S C 0.387 175.016 174.600 0.050 0.000 1.345 164 S CA -0.584 57.632 58.200 0.027 0.000 1.031 164 S CB 0.984 64.193 63.200 0.015 0.000 0.892 164 S HN 0.645 nan 8.310 nan 0.000 0.529 165 D N 1.393 121.825 120.400 0.052 0.000 2.178 165 D HA -0.087 4.553 4.640 -0.001 0.000 0.201 165 D C 2.005 178.342 176.300 0.060 0.000 0.980 165 D CA 1.481 55.522 54.000 0.069 0.000 0.842 165 D CB -0.096 40.742 40.800 0.063 0.000 0.948 165 D HN 0.553 nan 8.370 nan 0.000 0.472 166 S N -0.286 115.439 115.700 0.042 0.000 2.353 166 S HA -0.196 4.273 4.470 -0.001 0.000 0.222 166 S C 2.073 176.694 174.600 0.035 0.000 1.035 166 S CA 1.866 60.088 58.200 0.035 0.000 1.025 166 S CB -0.359 62.855 63.200 0.024 0.000 0.902 166 S HN 0.381 nan 8.310 nan 0.000 0.440 167 S N -0.033 115.685 115.700 0.030 0.000 2.402 167 S HA -0.122 4.348 4.470 -0.001 0.000 0.229 167 S C 2.236 176.855 174.600 0.032 0.000 1.021 167 S CA 1.099 59.311 58.200 0.021 0.000 0.974 167 S CB -1.374 61.835 63.200 0.014 0.000 0.800 167 S HN 0.708 nan 8.310 nan 0.000 0.484 168 c N 2.195 120.833 118.600 0.063 0.000 2.453 168 c HA 0.073 4.643 4.570 -0.001 0.000 0.277 168 c C 2.681 176.855 174.090 0.140 0.000 1.262 168 c CA 1.096 57.490 56.329 0.108 0.000 1.718 168 c CB -1.155 41.428 42.510 0.121 0.000 2.031 168 c HN 0.638 nan 8.230 nan 0.000 0.480 169 K N 0.989 121.456 120.400 0.111 0.000 2.217 169 K HA -0.075 4.244 4.320 -0.001 0.000 0.202 169 K C 2.211 178.862 176.600 0.086 0.000 1.051 169 K CA 1.624 57.981 56.287 0.118 0.000 0.952 169 K CB -0.160 32.395 32.500 0.091 0.000 0.736 169 K HN 0.726 nan 8.250 nan 0.000 0.453 170 S N 0.896 116.624 115.700 0.046 0.000 2.406 170 S HA -0.057 4.412 4.470 -0.001 0.000 0.228 170 S C 2.264 176.847 174.600 -0.027 0.000 1.020 170 S CA 0.800 59.009 58.200 0.014 0.000 0.965 170 S CB -0.133 63.069 63.200 0.003 0.000 0.798 170 S HN 0.268 nan 8.310 nan 0.000 0.488 171 A N 0.307 123.087 122.820 -0.067 0.000 1.929 171 A HA 0.208 4.527 4.320 -0.001 0.000 0.216 171 A C 0.564 177.907 177.584 -0.401 0.000 1.176 171 A CA 0.611 52.489 52.037 -0.263 0.000 0.628 171 A CB -0.465 18.334 19.000 -0.335 0.000 0.816 171 A HN 0.622 nan 8.150 nan 0.000 0.444 172 Y N 0.329 120.659 120.300 0.051 0.000 2.658 172 Y HA 0.289 4.838 4.550 -0.002 0.000 0.362 172 Y C -2.517 173.443 175.900 0.099 0.000 1.017 172 Y CA -3.289 54.872 58.100 0.103 0.000 1.134 172 Y CB 0.487 39.044 38.460 0.162 0.000 1.144 172 Y HN 0.158 nan 8.280 nan 0.000 0.655 173 P HA 0.017 nan 4.420 nan 0.000 0.262 173 P C 1.031 178.405 177.300 0.124 0.000 1.182 173 P CA 1.434 64.606 63.100 0.120 0.000 0.761 173 P CB 1.127 32.870 31.700 0.071 0.000 0.795 174 G N 3.240 112.099 108.800 0.100 0.000 2.166 174 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.260 174 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.260 174 G C 0.678 175.627 174.900 0.082 0.000 0.986 174 G CA 0.558 45.703 45.100 0.076 0.000 0.683 174 G HN 0.602 nan 8.290 nan 0.000 0.527 175 Q N -1.157 118.726 119.800 0.138 0.000 2.245 175 Q HA 0.335 4.674 4.340 -0.001 0.000 0.250 175 Q C 0.678 176.794 176.000 0.193 0.000 0.830 175 Q CA -0.239 55.648 55.803 0.140 0.000 0.950 175 Q CB 1.031 29.889 28.738 0.200 0.000 1.124 175 Q HN 0.481 nan 8.270 nan 0.000 0.502 176 I N 2.938 123.628 120.570 0.199 0.000 2.337 176 I HA 0.111 4.280 4.170 -0.001 0.000 0.291 176 I C 0.895 177.090 176.117 0.129 0.000 1.046 176 I CA 0.277 61.686 61.300 0.182 0.000 1.324 176 I CB 0.424 38.524 38.000 0.165 0.000 1.409 176 I HN 0.102 nan 8.210 nan 0.000 0.494 177 T N 1.646 116.276 114.554 0.126 0.000 2.884 177 T HA 0.255 4.605 4.350 -0.001 0.000 0.277 177 T C 1.277 176.036 174.700 0.098 0.000 0.976 177 T CA -0.151 62.005 62.100 0.093 0.000 0.956 177 T CB 1.161 70.076 68.868 0.079 0.000 1.113 177 T HN 0.565 nan 8.240 nan 0.000 0.554 178 S N 0.242 115.986 115.700 0.072 0.000 2.507 178 S HA -0.069 4.401 4.470 -0.001 0.000 0.235 178 S C 1.085 175.739 174.600 0.089 0.000 0.988 178 S CA 0.267 58.507 58.200 0.066 0.000 0.944 178 S CB -0.643 62.575 63.200 0.029 0.000 0.762 178 S HN 0.710 nan 8.310 nan 0.000 0.526 179 N N 0.821 119.588 118.700 0.112 0.000 2.276 179 N HA 0.371 5.111 4.740 -0.001 0.000 0.212 179 N C -0.363 175.290 175.510 0.239 0.000 1.127 179 N CA 0.260 53.417 53.050 0.178 0.000 0.834 179 N CB 0.171 38.776 38.487 0.196 0.000 1.014 179 N HN 0.517 nan 8.380 nan 0.000 0.491 180 M N 0.192 119.920 119.600 0.212 0.000 2.619 180 M HA 0.486 4.965 4.480 -0.001 0.000 0.297 180 M C -1.388 175.070 176.300 0.263 0.000 1.229 180 M CA -1.031 54.381 55.300 0.186 0.000 0.860 180 M CB 2.654 35.336 32.600 0.137 0.000 1.741 180 M HN -0.012 nan 8.290 nan 0.000 0.462 181 F N -0.861 119.136 119.950 0.078 0.000 2.654 181 F HA 0.779 5.305 4.527 -0.002 0.000 0.308 181 F C -1.673 174.181 175.800 0.089 0.000 1.108 181 F CA -1.222 56.820 58.000 0.070 0.000 0.957 181 F CB 0.752 39.790 39.000 0.064 0.000 1.309 181 F HN 0.482 nan 8.300 nan 0.000 0.446 182 c N 2.509 121.246 118.600 0.229 0.000 2.370 182 c HA 0.926 5.496 4.570 -0.001 0.000 0.354 182 c C 0.127 174.371 174.090 0.256 0.000 1.218 182 c CA -0.066 56.344 56.329 0.136 0.000 2.154 182 c CB 0.540 43.112 42.510 0.103 0.000 2.391 182 c HN 1.058 nan 8.230 nan 0.000 0.540 183 A N 2.568 125.520 122.820 0.220 0.000 2.530 183 A HA 0.632 4.952 4.320 -0.001 0.000 0.279 183 A C -1.411 176.212 177.584 0.065 0.000 1.109 183 A CA -0.362 51.740 52.037 0.107 0.000 0.763 183 A CB 0.244 19.217 19.000 -0.045 0.000 1.257 183 A HN 0.797 nan 8.150 nan 0.000 0.424 184 Y N 2.619 122.947 120.300 0.048 0.000 2.350 184 Y HA 0.316 4.866 4.550 -0.000 0.000 0.340 184 Y C 1.320 177.231 175.900 0.019 0.000 1.006 184 Y CA -0.482 57.636 58.100 0.030 0.000 1.166 184 Y CB 1.224 39.700 38.460 0.026 0.000 1.168 184 Y HN 0.640 nan 8.280 nan 0.000 0.502 185 L N 2.252 123.542 121.223 0.112 0.000 2.265 185 L HA -0.171 4.169 4.340 -0.001 0.000 0.215 185 L C 2.208 179.117 176.870 0.065 0.000 1.117 185 L CA 1.082 55.956 54.840 0.058 0.000 0.782 185 L CB -0.179 41.896 42.059 0.026 0.000 0.914 185 L HN 0.755 nan 8.230 nan 0.000 0.441 186 E N 0.965 121.227 120.200 0.102 0.000 2.274 186 E HA -0.004 4.345 4.350 -0.001 0.000 0.194 186 E C 0.910 177.544 176.600 0.057 0.000 0.996 186 E CA 0.788 57.228 56.400 0.067 0.000 0.840 186 E CB -0.088 29.649 29.700 0.061 0.000 0.772 186 E HN 0.291 nan 8.360 nan 0.000 0.491 187 G N 2.005 110.862 108.800 0.096 0.000 3.402 187 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.686 187 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.686 187 G C -0.747 174.178 174.900 0.041 0.000 0.983 187 G CA -0.190 44.955 45.100 0.074 0.000 0.821 187 G HN 0.217 nan 8.290 nan 0.000 0.500 188 K N 0.468 120.884 120.400 0.026 0.000 7.247 188 K HA -0.019 4.301 4.320 -0.001 0.000 0.645 188 K C -0.305 176.400 176.600 0.174 0.000 2.569 188 K CA 1.679 58.007 56.287 0.069 0.000 1.924 188 K CB -0.058 32.438 32.500 -0.006 0.000 1.930 188 K HN 1.252 nan 8.250 nan 0.000 0.292 189 D N -0.268 120.213 120.400 0.136 0.000 2.926 189 D HA 0.185 4.824 4.640 -0.001 0.000 0.272 189 D C -0.933 175.432 176.300 0.108 0.000 1.172 189 D CA 0.257 54.342 54.000 0.142 0.000 0.731 189 D CB 0.944 41.808 40.800 0.107 0.000 1.282 189 D HN 0.367 nan 8.370 nan 0.000 0.430 190 S N -0.184 115.593 115.700 0.129 0.000 2.661 190 S HA 0.755 5.225 4.470 -0.001 0.000 0.265 190 S C 0.219 174.855 174.600 0.060 0.000 1.225 190 S CA -0.397 57.866 58.200 0.105 0.000 0.986 190 S CB 1.377 64.678 63.200 0.167 0.000 1.008 190 S HN 0.825 nan 8.310 nan 0.000 0.565 191 c N -0.881 117.757 118.600 0.064 0.000 3.272 191 c HA 0.491 5.060 4.570 -0.001 0.000 0.363 191 c C -1.392 172.763 174.090 0.108 0.000 1.514 191 c CA -0.514 55.850 56.329 0.058 0.000 1.185 191 c CB 0.603 43.124 42.510 0.018 0.000 1.716 191 c HN 0.997 nan 8.230 nan 0.000 0.440 192 Q N 0.732 120.606 119.800 0.124 0.000 2.304 192 Q HA 0.390 4.729 4.340 -0.001 0.000 0.315 192 Q C 1.097 177.287 176.000 0.316 0.000 1.075 192 Q CA 2.453 58.384 55.803 0.212 0.000 0.988 192 Q CB 0.101 28.975 28.738 0.226 0.000 1.146 192 Q HN 1.681 nan 8.270 nan 0.000 0.383 193 G N 2.662 111.673 108.800 0.351 0.000 2.241 193 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.244 193 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.244 193 G C 0.579 175.727 174.900 0.414 0.000 0.998 193 G CA 0.221 45.590 45.100 0.447 0.000 0.621 193 G HN 0.644 nan 8.290 nan 0.000 0.519 194 D N 0.963 121.531 120.400 0.281 0.000 2.333 194 D HA 0.185 4.825 4.640 -0.001 0.000 0.208 194 D C 1.407 177.816 176.300 0.182 0.000 0.984 194 D CA 0.743 54.873 54.000 0.218 0.000 0.873 194 D CB 0.023 40.911 40.800 0.148 0.000 0.935 194 D HN 0.359 nan 8.370 nan 0.000 0.521 195 S N -0.387 115.421 115.700 0.181 0.000 2.642 195 S HA 0.239 4.709 4.470 -0.001 0.000 0.308 195 S C 1.543 176.165 174.600 0.036 0.000 1.255 195 S CA 0.950 59.237 58.200 0.145 0.000 1.057 195 S CB 0.689 64.027 63.200 0.231 0.000 0.785 195 S HN 0.494 nan 8.310 nan 0.000 0.500 196 G N 2.308 111.123 108.800 0.026 0.000 2.217 196 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.246 196 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.246 196 G C 0.442 175.381 174.900 0.065 0.000 0.990 196 G CA -0.026 45.073 45.100 -0.002 0.000 0.627 196 G HN 1.141 nan 8.290 nan 0.000 0.522 197 G N 0.867 109.731 108.800 0.105 0.000 2.634 197 G HA2 0.564 4.524 3.960 -0.001 0.000 0.255 197 G HA3 0.564 4.524 3.960 -0.001 0.000 0.255 197 G C -1.791 173.192 174.900 0.138 0.000 1.205 197 G CA -0.113 45.063 45.100 0.127 0.000 0.884 197 G HN 0.379 nan 8.290 nan 0.000 0.549 198 P HA 0.364 nan 4.420 nan 0.000 0.284 198 P C -0.919 176.438 177.300 0.096 0.000 1.258 198 P CA -0.471 62.713 63.100 0.139 0.000 0.824 198 P CB 2.003 33.841 31.700 0.229 0.000 1.038 199 V N 2.892 122.836 119.914 0.051 0.000 2.398 199 V HA 0.173 4.293 4.120 -0.001 0.000 0.282 199 V C 0.056 176.147 176.094 -0.005 0.000 1.014 199 V CA -0.624 61.667 62.300 -0.016 0.000 0.838 199 V CB 1.826 33.594 31.823 -0.093 0.000 1.018 199 V HN 0.262 nan 8.190 nan 0.000 0.432 200 V N 4.143 124.048 119.914 -0.015 0.000 2.398 200 V HA 0.497 4.617 4.120 -0.001 0.000 0.286 200 V C -0.175 175.898 176.094 -0.036 0.000 1.026 200 V CA -0.279 61.986 62.300 -0.057 0.000 0.868 200 V CB 1.597 33.360 31.823 -0.101 0.000 0.982 200 V HN 0.969 nan 8.190 nan 0.000 0.443 201 c N 2.724 121.292 118.600 -0.053 0.000 2.431 201 c HA 0.560 5.129 4.570 -0.001 0.000 0.321 201 c C 0.913 174.974 174.090 -0.048 0.000 1.202 201 c CA -0.802 55.498 56.329 -0.049 0.000 1.398 201 c CB 0.621 43.087 42.510 -0.073 0.000 2.047 201 c HN 1.004 nan 8.230 nan 0.000 0.465 202 S N 1.030 116.711 115.700 -0.032 0.000 3.587 202 S HA -0.129 4.340 4.470 -0.001 0.000 0.337 202 S C 1.196 175.778 174.600 -0.029 0.000 1.119 202 S CA 1.738 59.922 58.200 -0.027 0.000 0.976 202 S CB -1.549 61.631 63.200 -0.034 0.000 0.922 202 S HN 2.545 nan 8.310 nan 0.000 0.503 203 G N -0.722 108.058 108.800 -0.032 0.000 2.148 203 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.254 203 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.254 203 G C -0.038 174.815 174.900 -0.080 0.000 0.981 203 G CA 0.870 45.944 45.100 -0.043 0.000 0.670 203 G HN 0.571 nan 8.290 nan 0.000 0.528 210 Q N 2.383 122.190 119.800 0.011 0.000 2.378 210 Q HA 0.529 4.869 4.340 -0.001 0.000 0.216 210 Q C 0.573 176.708 176.000 0.226 0.000 0.892 210 Q CA 0.813 56.638 55.803 0.035 0.000 0.931 210 Q CB 1.844 30.530 28.738 -0.087 0.000 1.086 210 Q HN 0.780 nan 8.270 nan 0.000 0.528 211 G N 0.102 109.059 108.800 0.262 0.000 2.684 211 G HA2 0.654 4.613 3.960 -0.001 0.000 0.290 211 G HA3 0.654 4.613 3.960 -0.001 0.000 0.290 211 G C -1.475 173.547 174.900 0.203 0.000 1.425 211 G CA -0.597 44.721 45.100 0.364 0.000 0.822 211 G HN 0.013 nan 8.290 nan 0.000 0.482 212 I N 0.560 121.252 120.570 0.203 0.000 2.498 212 I HA 0.281 4.450 4.170 -0.001 0.000 0.290 212 I C -0.010 176.246 176.117 0.231 0.000 1.032 212 I CA -1.109 60.293 61.300 0.171 0.000 1.073 212 I CB 2.412 40.470 38.000 0.097 0.000 1.251 212 I HN 0.167 nan 8.210 nan 0.000 0.426 213 V N 5.067 125.131 119.914 0.250 0.000 2.458 213 V HA -0.020 4.100 4.120 -0.001 0.000 0.287 213 V C 0.836 176.970 176.094 0.067 0.000 1.009 213 V CA 0.737 63.140 62.300 0.172 0.000 1.091 213 V CB 0.717 32.653 31.823 0.188 0.000 0.960 213 V HN 0.975 nan 8.190 nan 0.000 0.476 214 S N 5.171 120.811 115.700 -0.100 0.000 3.066 214 S HA 0.339 4.809 4.470 -0.001 0.000 0.235 214 S C 0.081 174.779 174.600 0.164 0.000 0.995 214 S CA 0.090 58.363 58.200 0.121 0.000 0.835 214 S CB 0.498 63.777 63.200 0.132 0.000 0.814 214 S HN 0.885 nan 8.310 nan 0.000 0.594 215 W N -0.202 120.931 121.300 -0.278 0.000 2.874 215 W HA 0.620 5.279 4.660 -0.001 0.000 0.403 215 W C -0.531 175.806 176.519 -0.303 0.000 1.144 215 W CA -0.416 56.771 57.345 -0.262 0.000 1.175 215 W CB 0.301 29.602 29.460 -0.265 0.000 1.483 215 W HN 0.620 nan 8.180 nan 0.000 0.591 216 G N 0.244 109.059 108.800 0.025 0.000 2.338 216 G HA2 0.395 4.355 3.960 -0.001 0.000 0.295 216 G HA3 0.395 4.355 3.960 -0.001 0.000 0.295 216 G C -1.993 173.040 174.900 0.221 0.000 1.461 216 G CA -0.285 44.729 45.100 -0.144 0.000 0.817 216 G HN 0.626 nan 8.290 nan 0.000 0.556 220 c N 0.962 119.593 118.600 0.052 0.000 3.246 220 c HA 0.792 5.361 4.570 -0.001 0.000 0.204 220 c C -0.418 173.697 174.090 0.041 0.000 1.879 220 c CA -0.659 55.696 56.329 0.043 0.000 1.318 220 c CB -0.794 41.733 42.510 0.029 0.000 2.288 220 c HN 0.622 nan 8.230 nan 0.000 0.530 221 Q N 0.057 119.882 119.800 0.041 0.000 2.994 221 Q HA 0.175 4.515 4.340 -0.001 0.000 0.287 221 Q C -1.290 174.724 176.000 0.023 0.000 0.916 221 Q CA -0.474 55.346 55.803 0.029 0.000 0.806 221 Q CB 1.062 29.818 28.738 0.029 0.000 1.711 221 Q HN 0.535 nan 8.270 nan 0.000 0.477 222 K N 1.014 121.421 120.400 0.012 0.000 2.368 222 K HA 0.200 4.519 4.320 -0.001 0.000 0.282 222 K C -0.173 176.415 176.600 -0.020 0.000 1.035 222 K CA 0.651 56.941 56.287 0.006 0.000 0.973 222 K CB 0.042 32.544 32.500 0.003 0.000 0.957 222 K HN 0.661 nan 8.250 nan 0.000 0.474 223 N N 2.118 120.801 118.700 -0.028 0.000 2.741 223 N HA -0.157 4.583 4.740 -0.001 0.000 0.251 223 N C -1.287 174.123 175.510 -0.167 0.000 1.112 223 N CA 0.680 53.682 53.050 -0.079 0.000 0.750 223 N CB -0.273 38.166 38.487 -0.079 0.000 1.119 223 N HN 0.464 nan 8.380 nan 0.000 0.561 224 K N -0.326 120.007 120.400 -0.111 0.000 3.029 224 K HA 0.263 4.582 4.320 -0.001 0.000 0.169 224 K C -2.523 174.099 176.600 0.038 0.000 1.090 224 K CA -1.204 55.004 56.287 -0.132 0.000 0.883 224 K CB 1.173 33.656 32.500 -0.029 0.000 1.080 224 K HN 0.163 nan 8.250 nan 0.000 0.613 225 P HA 0.051 nan 4.420 nan 0.000 0.273 225 P C 0.432 177.761 177.300 0.048 0.000 1.250 225 P CA -0.138 63.010 63.100 0.080 0.000 0.793 225 P CB 0.815 32.554 31.700 0.065 0.000 1.011 226 G N -0.480 108.307 108.800 -0.021 0.000 2.467 226 G HA2 0.424 4.384 3.960 -0.001 0.000 0.257 226 G HA3 0.424 4.384 3.960 -0.001 0.000 0.257 226 G C -0.623 173.918 174.900 -0.598 0.000 1.227 226 G CA -0.416 44.487 45.100 -0.328 0.000 0.835 226 G HN 0.334 nan 8.290 nan 0.000 0.556 227 V N 2.080 121.330 119.914 -1.107 0.000 2.417 227 V HA 0.431 4.550 4.120 -0.001 0.000 0.291 227 V C -0.953 174.426 176.094 -1.192 0.000 1.024 227 V CA -0.629 60.982 62.300 -1.148 0.000 0.861 227 V CB 0.733 31.426 31.823 -1.883 0.000 0.985 227 V HN 0.624 nan 8.190 nan 0.000 0.436 228 Y N 0.910 120.782 120.300 -0.714 0.000 2.485 228 Y HA 0.486 5.036 4.550 -0.001 0.000 0.345 228 Y C 0.857 176.477 175.900 -0.467 0.000 0.998 228 Y CA -0.930 56.775 58.100 -0.658 0.000 1.059 228 Y CB 1.711 39.559 38.460 -1.020 0.000 1.234 228 Y HN 0.523 nan 8.280 nan 0.000 0.461 229 T N 2.556 117.100 114.554 -0.016 0.000 2.853 229 T HA 0.045 4.395 4.350 -0.001 0.000 0.298 229 T C 0.083 174.960 174.700 0.295 0.000 0.978 229 T CA -0.438 61.729 62.100 0.112 0.000 1.152 229 T CB 0.068 68.962 68.868 0.043 0.000 0.914 229 T HN 0.388 nan 8.240 nan 0.000 0.539 230 K N 3.986 124.648 120.400 0.436 0.000 2.167 230 K HA 0.172 4.491 4.320 -0.001 0.000 0.275 230 K C 1.088 177.956 176.600 0.447 0.000 1.103 230 K CA -0.319 56.289 56.287 0.535 0.000 0.963 230 K CB -0.176 32.572 32.500 0.414 0.000 1.243 230 K HN 0.395 nan 8.250 nan 0.000 0.407 231 V N 3.399 123.537 119.914 0.374 0.000 2.469 231 V HA -0.361 3.759 4.120 -0.001 0.000 0.251 231 V C 2.297 178.565 176.094 0.291 0.000 1.064 231 V CA 1.898 64.398 62.300 0.333 0.000 1.066 231 V CB -1.030 30.918 31.823 0.208 0.000 0.667 231 V HN 1.005 nan 8.190 nan 0.000 0.461 232 c N 0.392 119.092 118.600 0.167 0.000 2.409 232 c HA -0.088 4.481 4.570 -0.001 0.000 0.284 232 c C 2.220 176.345 174.090 0.057 0.000 1.354 232 c CA 0.657 57.036 56.329 0.084 0.000 1.787 232 c CB -1.666 40.853 42.510 0.016 0.000 1.900 232 c HN 0.576 nan 8.230 nan 0.000 0.520 233 N N 0.037 118.754 118.700 0.028 0.000 2.515 233 N HA 0.054 4.793 4.740 -0.001 0.000 0.185 233 N C 0.625 175.915 175.510 -0.366 0.000 1.109 233 N CA 0.886 53.814 53.050 -0.203 0.000 0.903 233 N CB -0.371 37.897 38.487 -0.365 0.000 0.969 233 N HN 0.782 nan 8.380 nan 0.000 0.450 234 Y N -1.261 119.107 120.300 0.114 0.000 2.557 234 Y HA 0.255 4.804 4.550 -0.001 0.000 0.247 234 Y C 1.743 177.789 175.900 0.244 0.000 1.164 234 Y CA -0.286 57.943 58.100 0.215 0.000 1.218 234 Y CB 0.291 38.902 38.460 0.252 0.000 1.210 234 Y HN -0.202 nan 8.280 nan 0.000 0.529 235 V N -0.789 119.266 119.914 0.234 0.000 2.332 235 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 235 V C 2.125 178.288 176.094 0.116 0.000 1.055 235 V CA 2.444 64.832 62.300 0.147 0.000 1.038 235 V CB -0.625 31.245 31.823 0.079 0.000 0.651 235 V HN 0.363 nan 8.190 nan 0.000 0.450 236 S N -1.522 114.253 115.700 0.125 0.000 2.355 236 S HA -0.231 4.239 4.470 -0.001 0.000 0.222 236 S C 1.509 176.189 174.600 0.134 0.000 1.031 236 S CA 1.684 59.942 58.200 0.097 0.000 0.993 236 S CB -0.443 62.809 63.200 0.088 0.000 0.859 236 S HN 0.803 nan 8.310 nan 0.000 0.453 237 W N 2.324 123.659 121.300 0.058 0.000 2.358 237 W HA -0.045 4.615 4.660 0.002 0.000 0.303 237 W C 1.612 178.144 176.519 0.022 0.000 1.208 237 W CA 0.956 58.344 57.345 0.071 0.000 1.274 237 W CB -0.457 29.122 29.460 0.199 0.000 1.138 237 W HN 0.195 nan 8.180 nan 0.000 0.515 238 I N 0.825 121.353 120.570 -0.069 0.000 2.142 238 I HA -0.337 3.832 4.170 -0.001 0.000 0.240 238 I C 2.488 178.364 176.117 -0.403 0.000 1.078 238 I CA 1.761 62.839 61.300 -0.370 0.000 1.343 238 I CB -0.651 37.302 38.000 -0.078 0.000 1.046 238 I HN -0.096 nan 8.210 nan 0.000 0.405 239 K N 0.597 120.869 120.400 -0.213 0.000 2.032 239 K HA -0.275 4.044 4.320 -0.001 0.000 0.209 239 K C 2.126 178.582 176.600 -0.240 0.000 1.048 239 K CA 2.063 58.228 56.287 -0.203 0.000 0.927 239 K CB -0.286 32.154 32.500 -0.101 0.000 0.712 239 K HN 0.445 nan 8.250 nan 0.000 0.441 240 Q N 0.460 120.135 119.800 -0.208 0.000 2.079 240 Q HA -0.093 4.247 4.340 -0.001 0.000 0.200 240 Q C 1.793 177.625 176.000 -0.280 0.000 0.974 240 Q CA 2.100 57.792 55.803 -0.185 0.000 0.840 240 Q CB -0.743 27.937 28.738 -0.097 0.000 0.898 240 Q HN 0.021 nan 8.270 nan 0.000 0.430 241 T N 0.727 115.000 114.554 -0.469 0.000 2.737 241 T HA -0.060 4.289 4.350 -0.001 0.000 0.265 241 T C 1.644 175.985 174.700 -0.598 0.000 1.038 241 T CA 1.280 63.049 62.100 -0.552 0.000 1.144 241 T CB -0.222 68.113 68.868 -0.889 0.000 0.866 241 T HN 0.149 nan 8.240 nan 0.000 0.434 242 I N 1.854 121.942 120.570 -0.802 0.000 2.208 242 I HA -0.115 4.054 4.170 -0.001 0.000 0.245 242 I C 2.674 178.557 176.117 -0.389 0.000 1.097 242 I CA 0.833 61.555 61.300 -0.963 0.000 1.363 242 I CB -0.896 36.549 38.000 -0.925 0.000 1.051 242 I HN 0.188 nan 8.210 nan 0.000 0.413 243 A N -1.051 121.606 122.820 -0.272 0.000 2.067 243 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 243 A C 2.210 179.750 177.584 -0.073 0.000 1.158 243 A CA 1.855 53.814 52.037 -0.130 0.000 0.661 243 A CB -0.495 18.439 19.000 -0.111 0.000 0.801 243 A HN 0.415 nan 8.150 nan 0.000 0.452 244 S N -0.249 115.397 115.700 -0.090 0.000 2.593 244 S HA 0.226 4.695 4.470 -0.001 0.000 0.236 244 S C 0.271 174.880 174.600 0.015 0.000 0.991 244 S CA -0.616 57.564 58.200 -0.033 0.000 0.963 244 S CB -0.013 63.162 63.200 -0.042 0.000 0.865 244 S HN 0.586 nan 8.310 nan 0.000 0.488 245 N N 0.000 118.735 118.700 0.058 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.169 53.050 0.199 0.000 0.885 245 N CB 0.000 38.652 38.487 0.275 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667