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 3btm_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 0.000 176.113 176.117 -0.007 0.000 1.063 16 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 17 V N 4.316 124.238 119.914 0.013 0.000 2.427 17 V HA 0.692 4.812 4.120 0.000 0.000 0.286 17 V C 1.155 177.259 176.094 0.017 0.000 1.034 17 V CA 0.532 62.837 62.300 0.007 0.000 0.893 17 V CB 1.292 33.123 31.823 0.014 0.000 0.982 17 V HN 1.130 nan 8.190 nan 0.000 0.452 18 G N 3.569 112.373 108.800 0.006 0.000 2.147 18 G HA2 -0.140 3.820 3.960 0.000 0.000 0.244 18 G HA3 -0.140 3.820 3.960 0.000 0.000 0.244 18 G C 0.445 175.367 174.900 0.036 0.000 1.005 18 G CA 0.212 45.318 45.100 0.010 0.000 0.713 18 G HN 1.287 nan 8.290 nan 0.000 0.515 19 G N -0.765 108.054 108.800 0.032 0.000 2.736 19 G HA2 0.894 4.854 3.960 0.000 0.000 0.229 19 G HA3 0.894 4.854 3.960 0.000 0.000 0.229 19 G C -0.361 174.608 174.900 0.114 0.000 1.380 19 G CA -0.378 44.754 45.100 0.052 0.000 1.040 19 G HN 1.308 nan 8.290 nan 0.000 0.568 20 Y N -3.125 117.159 120.300 -0.026 0.000 2.609 20 Y HA 0.683 5.233 4.550 0.000 0.000 0.342 20 Y C -0.179 175.698 175.900 -0.038 0.000 1.058 20 Y CA -1.450 56.634 58.100 -0.027 0.000 1.055 20 Y CB 0.559 39.006 38.460 -0.022 0.000 1.292 20 Y HN 0.409 nan 8.280 nan 0.000 0.476 21 T N 1.621 116.212 114.554 0.061 0.000 2.799 21 T HA 0.084 4.434 4.350 0.000 0.000 0.296 21 T C 0.826 175.523 174.700 -0.005 0.000 0.947 21 T CA -0.222 61.864 62.100 -0.023 0.000 1.141 21 T CB 0.217 69.105 68.868 0.034 0.000 0.891 21 T HN 0.915 nan 8.240 nan 0.000 0.533 22 c N 2.641 121.146 118.600 -0.159 0.000 2.429 22 c HA 0.336 4.906 4.570 0.000 0.000 0.277 22 c C 1.694 175.791 174.090 0.011 0.000 1.262 22 c CA 0.371 56.635 56.329 -0.109 0.000 1.733 22 c CB -1.657 40.730 42.510 -0.205 0.000 2.010 22 c HN 1.250 nan 8.230 nan 0.000 0.483 23 G N -0.562 108.235 108.800 -0.004 0.000 2.906 23 G HA2 0.416 4.377 3.960 0.000 0.000 0.686 23 G HA3 0.416 4.377 3.960 0.000 0.000 0.686 23 G C -0.421 174.482 174.900 0.004 0.000 1.170 23 G CA -0.494 44.618 45.100 0.020 0.000 0.775 23 G HN 1.095 nan 8.290 nan 0.000 0.630 24 A N 2.411 125.243 122.820 0.020 0.000 2.573 24 A HA 0.425 4.745 4.320 0.000 0.000 0.250 24 A C 1.485 179.079 177.584 0.017 0.000 1.049 24 A CA 1.188 53.242 52.037 0.028 0.000 0.767 24 A CB -0.212 18.811 19.000 0.038 0.000 0.965 24 A HN 2.113 nan 8.150 nan 0.000 0.514 25 N N 1.213 119.921 118.700 0.013 0.000 2.708 25 N HA -0.194 4.546 4.740 0.000 0.000 0.249 25 N C 0.842 176.340 175.510 -0.020 0.000 1.097 25 N CA 1.648 54.698 53.050 -0.000 0.000 0.710 25 N CB -1.884 36.615 38.487 0.021 0.000 1.032 25 N HN 1.092 nan 8.380 nan 0.000 0.551 26 T N -4.579 109.952 114.554 -0.039 0.000 3.081 26 T HA 0.237 4.587 4.350 0.000 0.000 0.250 26 T C 0.763 175.417 174.700 -0.076 0.000 1.100 26 T CA 0.284 62.366 62.100 -0.029 0.000 1.038 26 T CB 0.481 69.346 68.868 -0.006 0.000 0.962 26 T HN 0.029 nan 8.240 nan 0.000 0.516 27 V N 2.839 122.643 119.914 -0.183 0.000 2.320 27 V HA 0.312 4.432 4.120 0.000 0.000 0.257 27 V C -1.986 173.826 176.094 -0.470 0.000 0.996 27 V CA -1.581 60.459 62.300 -0.433 0.000 0.928 27 V CB 1.104 32.633 31.823 -0.490 0.000 1.169 27 V HN 0.123 nan 8.190 nan 0.000 0.475 28 P HA -0.149 nan 4.420 nan 0.000 0.221 28 P C 1.068 178.336 177.300 -0.054 0.000 1.145 28 P CA 1.279 64.329 63.100 -0.083 0.000 0.795 28 P CB -0.055 31.671 31.700 0.044 0.000 0.775 29 Y N -2.029 118.297 120.300 0.043 0.000 2.466 29 Y HA 0.339 4.889 4.550 0.000 0.000 0.272 29 Y C 0.970 176.906 175.900 0.060 0.000 1.169 29 Y CA -0.960 57.171 58.100 0.051 0.000 1.285 29 Y CB -1.176 37.310 38.460 0.043 0.000 1.078 29 Y HN -0.159 nan 8.280 nan 0.000 0.523 30 Q N 2.787 122.427 119.800 -0.267 0.000 2.304 30 Q HA 0.442 4.782 4.340 0.000 0.000 0.260 30 Q C -0.494 175.572 176.000 0.111 0.000 0.965 30 Q CA -0.479 55.269 55.803 -0.092 0.000 0.898 30 Q CB 1.323 29.899 28.738 -0.269 0.000 1.196 30 Q HN 0.353 nan 8.270 nan 0.000 0.402 31 V N 0.771 120.796 119.914 0.185 0.000 3.001 31 V HA 0.848 4.968 4.120 0.000 0.000 0.314 31 V C -0.746 175.514 176.094 0.277 0.000 1.099 31 V CA -0.742 61.680 62.300 0.203 0.000 0.989 31 V CB 2.056 33.941 31.823 0.104 0.000 1.040 31 V HN 0.729 nan 8.190 nan 0.000 0.434 32 S N 2.754 118.529 115.700 0.126 0.000 2.454 32 S HA 0.706 5.176 4.470 0.000 0.000 0.306 32 S C -0.705 173.785 174.600 -0.184 0.000 1.100 32 S CA -0.758 57.452 58.200 0.016 0.000 1.087 32 S CB 0.704 63.753 63.200 -0.252 0.000 1.019 32 S HN 0.795 nan 8.310 nan 0.000 0.480 33 L N 5.325 126.312 121.223 -0.394 0.000 2.264 33 L HA 0.501 4.841 4.340 0.000 0.000 0.289 33 L C 0.615 177.177 176.870 -0.513 0.000 1.044 33 L CA -0.636 53.903 54.840 -0.501 0.000 0.807 33 L CB 0.907 42.485 42.059 -0.803 0.000 1.192 33 L HN 0.675 nan 8.230 nan 0.000 0.425 38 G N 1.088 109.743 108.800 -0.242 0.000 2.218 38 G HA2 -0.135 3.825 3.960 0.000 0.000 0.216 38 G HA3 -0.135 3.825 3.960 0.000 0.000 0.216 38 G C -0.295 174.645 174.900 0.067 0.000 0.994 38 G CA 0.587 45.650 45.100 -0.062 0.000 0.637 38 G HN 1.702 nan 8.290 nan 0.000 0.505 39 Y N -2.399 117.878 120.300 -0.040 0.000 2.687 39 Y HA 0.670 5.221 4.550 0.000 0.000 0.338 39 Y C -0.482 175.436 175.900 0.031 0.000 1.189 39 Y CA -1.294 56.789 58.100 -0.028 0.000 1.097 39 Y CB 0.083 38.523 38.460 -0.032 0.000 1.342 39 Y HN 0.457 nan 8.280 nan 0.000 0.461 40 H N 2.573 121.644 119.070 0.003 0.000 2.975 40 H HA 0.298 4.854 4.556 0.000 0.000 0.303 40 H C -0.011 175.373 175.328 0.093 0.000 1.023 40 H CA 0.603 56.598 56.048 -0.089 0.000 1.473 40 H CB 0.501 30.163 29.762 -0.167 0.000 1.498 40 H HN 0.651 nan 8.280 nan 0.000 0.549 41 F N 1.360 120.957 119.950 -0.589 0.000 2.789 41 F HA 0.430 4.958 4.527 0.000 0.000 0.320 41 F C -0.447 175.158 175.800 -0.326 0.000 1.079 41 F CA -0.788 57.039 58.000 -0.289 0.000 1.205 41 F CB -0.045 38.825 39.000 -0.217 0.000 1.046 41 F HN 0.442 nan 8.300 nan 0.000 0.586 42 c N 0.434 118.253 118.600 -1.301 0.000 3.311 42 c HA 0.782 5.353 4.570 0.000 0.000 0.325 42 c C 0.624 174.385 174.090 -0.548 0.000 1.352 42 c CA -0.522 55.366 56.329 -0.736 0.000 1.308 42 c CB 1.195 43.276 42.510 -0.716 0.000 1.619 42 c HN 0.702 nan 8.230 nan 0.000 0.469 43 G N -0.229 108.501 108.800 -0.116 0.000 2.753 43 G HA2 0.859 4.819 3.960 0.000 0.000 0.285 43 G HA3 0.859 4.819 3.960 0.000 0.000 0.285 43 G C -0.342 174.557 174.900 -0.002 0.000 1.344 43 G CA 0.099 45.251 45.100 0.086 0.000 1.050 43 G HN 1.485 nan 8.290 nan 0.000 0.532 44 G N -1.926 106.917 108.800 0.072 0.000 2.506 44 G HA2 0.517 4.477 3.960 0.000 0.000 0.292 44 G HA3 0.517 4.477 3.960 0.000 0.000 0.292 44 G C -1.391 173.584 174.900 0.125 0.000 1.425 44 G CA -0.286 44.854 45.100 0.065 0.000 0.788 44 G HN 0.896 nan 8.290 nan 0.000 0.490 45 S N -0.689 115.096 115.700 0.142 0.000 2.521 45 S HA 0.554 5.025 4.470 0.000 0.000 0.295 45 S C -0.820 173.886 174.600 0.177 0.000 1.098 45 S CA -0.518 57.804 58.200 0.203 0.000 0.999 45 S CB 1.764 65.086 63.200 0.202 0.000 1.034 45 S HN 0.766 nan 8.310 nan 0.000 0.483 46 L N 4.760 126.104 121.223 0.201 0.000 2.315 46 L HA 0.445 4.785 4.340 0.000 0.000 0.283 46 L C 0.620 177.582 176.870 0.153 0.000 1.089 46 L CA 0.109 55.050 54.840 0.169 0.000 0.833 46 L CB 0.044 42.200 42.059 0.162 0.000 1.170 46 L HN 0.816 nan 8.230 nan 0.000 0.442 47 I N 1.218 121.874 120.570 0.143 0.000 3.783 47 I HA 0.387 4.557 4.170 0.000 0.000 0.310 47 I C -0.043 176.135 176.117 0.101 0.000 1.274 47 I CA -0.127 61.235 61.300 0.103 0.000 1.294 47 I CB -0.173 37.876 38.000 0.082 0.000 1.051 47 I HN 0.692 nan 8.210 nan 0.000 0.435 48 N N -0.393 118.394 118.700 0.143 0.000 3.227 48 N HA 0.074 4.814 4.740 0.000 0.000 0.241 48 N C 0.395 175.992 175.510 0.144 0.000 1.480 48 N CA -0.094 53.037 53.050 0.136 0.000 0.886 48 N CB 0.692 39.261 38.487 0.138 0.000 1.406 48 N HN -0.085 nan 8.380 nan 0.000 0.514 49 S N -1.392 114.377 115.700 0.115 0.000 2.465 49 S HA -0.217 4.253 4.470 0.000 0.000 0.241 49 S C 0.974 175.612 174.600 0.063 0.000 1.000 49 S CA 1.624 59.874 58.200 0.083 0.000 0.964 49 S CB -0.364 62.874 63.200 0.063 0.000 0.763 49 S HN 0.709 nan 8.310 nan 0.000 0.512 50 Q N -1.320 118.537 119.800 0.094 0.000 2.140 50 Q HA 0.316 4.656 4.340 0.000 0.000 0.227 50 Q C -1.364 174.495 176.000 -0.234 0.000 0.798 50 Q CA -0.456 55.308 55.803 -0.065 0.000 0.987 50 Q CB 0.728 29.409 28.738 -0.096 0.000 1.161 50 Q HN 0.646 nan 8.270 nan 0.000 0.480 51 W N -0.164 121.143 121.300 0.011 0.000 2.915 51 W HA 0.613 5.273 4.660 0.000 0.000 0.337 51 W C -0.960 175.572 176.519 0.023 0.000 1.102 51 W CA -0.655 56.695 57.345 0.008 0.000 1.224 51 W CB 1.673 31.128 29.460 -0.009 0.000 1.416 51 W HN -0.322 nan 8.180 nan 0.000 0.503 52 V N 3.723 123.801 119.914 0.272 0.000 2.656 52 V HA 0.590 4.710 4.120 0.000 0.000 0.307 52 V C -0.667 175.543 176.094 0.193 0.000 1.051 52 V CA -1.161 61.247 62.300 0.180 0.000 0.893 52 V CB 1.768 33.648 31.823 0.095 0.000 0.999 52 V HN 0.366 nan 8.190 nan 0.000 0.426 53 V N 2.802 122.810 119.914 0.155 0.000 2.581 53 V HA 0.983 5.103 4.120 0.000 0.000 0.303 53 V C -0.302 175.848 176.094 0.094 0.000 1.041 53 V CA 0.382 62.766 62.300 0.140 0.000 0.907 53 V CB 1.764 33.669 31.823 0.136 0.000 0.994 53 V HN 1.013 nan 8.190 nan 0.000 0.442 54 S N 3.753 119.490 115.700 0.063 0.000 2.843 54 S HA 0.886 5.356 4.470 0.000 0.000 0.301 54 S C -0.329 174.245 174.600 -0.043 0.000 1.206 54 S CA -0.146 58.055 58.200 0.002 0.000 0.875 54 S CB 1.336 64.513 63.200 -0.037 0.000 1.248 54 S HN 2.016 nan 8.310 nan 0.000 0.555 55 A N 0.526 123.265 122.820 -0.136 0.000 2.304 55 A HA 0.774 5.095 4.320 0.000 0.000 0.301 55 A C 1.179 178.581 177.584 -0.305 0.000 1.132 55 A CA 0.144 52.043 52.037 -0.230 0.000 0.819 55 A CB 0.460 19.236 19.000 -0.373 0.000 1.094 55 A HN 1.411 nan 8.150 nan 0.000 0.492 56 A N 0.878 123.478 122.820 -0.367 0.000 1.972 56 A HA -0.140 4.181 4.320 0.000 0.000 0.219 56 A C 1.710 179.016 177.584 -0.463 0.000 1.169 56 A CA 1.731 53.451 52.037 -0.528 0.000 0.635 56 A CB -0.971 17.358 19.000 -1.118 0.000 0.810 56 A HN 1.060 nan 8.150 nan 0.000 0.446 57 H N -2.246 116.659 119.070 -0.276 0.000 2.559 57 H HA 0.010 4.566 4.556 0.000 0.000 0.273 57 H C 1.281 176.652 175.328 0.072 0.000 1.000 57 H CA 1.143 57.175 56.048 -0.027 0.000 1.195 57 H CB -0.675 29.140 29.762 0.088 0.000 1.368 57 H HN 0.399 nan 8.280 nan 0.000 0.592 58 c N 1.076 119.514 118.600 -0.270 0.000 2.626 58 c HA 0.067 4.637 4.570 0.000 0.000 0.266 58 c C 0.805 174.972 174.090 0.129 0.000 1.317 58 c CA -0.696 55.628 56.329 -0.009 0.000 1.716 58 c CB -2.240 40.185 42.510 -0.142 0.000 1.819 58 c HN 0.541 nan 8.230 nan 0.000 0.578 59 Y N 2.988 123.281 120.300 -0.011 0.000 2.717 59 Y HA 0.297 4.847 4.550 0.000 0.000 0.330 59 Y C 0.323 176.224 175.900 0.002 0.000 1.217 59 Y CA 0.952 59.054 58.100 0.004 0.000 1.506 59 Y CB 0.012 38.458 38.460 -0.023 0.000 1.268 59 Y HN 0.254 nan 8.280 nan 0.000 0.561 60 K N 3.073 122.850 120.400 -1.039 0.000 2.575 60 K HA 0.444 4.765 4.320 0.000 0.000 0.279 60 K C -1.255 174.878 176.600 -0.778 0.000 0.969 60 K CA -0.728 55.092 56.287 -0.778 0.000 0.868 60 K CB 1.719 33.847 32.500 -0.620 0.000 1.457 60 K HN 0.617 nan 8.250 nan 0.000 0.426 61 S N -0.190 115.221 115.700 -0.482 0.000 2.646 61 S HA 0.506 4.976 4.470 0.000 0.000 0.276 61 S C 0.237 174.697 174.600 -0.234 0.000 1.222 61 S CA 0.431 58.460 58.200 -0.286 0.000 1.014 61 S CB 1.364 64.479 63.200 -0.141 0.000 0.991 61 S HN 0.920 nan 8.310 nan 0.000 0.533 62 G N 1.465 110.170 108.800 -0.158 0.000 2.221 62 G HA2 -0.227 3.733 3.960 0.000 0.000 0.265 62 G HA3 -0.227 3.733 3.960 0.000 0.000 0.265 62 G C -0.078 174.739 174.900 -0.140 0.000 1.041 62 G CA -0.252 44.768 45.100 -0.133 0.000 0.807 62 G HN 0.622 nan 8.290 nan 0.000 0.502 63 I N 0.239 120.735 120.570 -0.125 0.000 2.496 63 I HA 0.235 4.405 4.170 0.000 0.000 0.285 63 I C 0.747 176.822 176.117 -0.071 0.000 1.080 63 I CA 0.115 61.373 61.300 -0.070 0.000 1.404 63 I CB 1.310 39.291 38.000 -0.031 0.000 1.403 63 I HN 0.323 nan 8.210 nan 0.000 0.539 64 Q N 6.059 125.811 119.800 -0.081 0.000 2.322 64 Q HA 0.465 4.805 4.340 0.000 0.000 0.265 64 Q C -1.561 174.364 176.000 -0.125 0.000 0.985 64 Q CA -0.711 55.032 55.803 -0.100 0.000 0.849 64 Q CB 2.008 30.667 28.738 -0.132 0.000 1.274 64 Q HN 0.484 nan 8.270 nan 0.000 0.449 65 V N 4.865 124.724 119.914 -0.090 0.000 2.439 65 V HA 0.444 4.564 4.120 0.000 0.000 0.282 65 V C -0.169 175.881 176.094 -0.073 0.000 1.039 65 V CA -0.424 61.825 62.300 -0.085 0.000 0.913 65 V CB 1.343 33.141 31.823 -0.043 0.000 0.983 65 V HN 0.745 nan 8.190 nan 0.000 0.460 66 R N 4.913 125.347 120.500 -0.111 0.000 2.360 66 R HA 0.649 4.989 4.340 0.000 0.000 0.318 66 R C -1.324 175.006 176.300 0.050 0.000 0.950 66 R CA -0.627 55.432 56.100 -0.067 0.000 0.837 66 R CB 1.392 31.480 30.300 -0.353 0.000 1.165 66 R HN 0.472 nan 8.270 nan 0.000 0.458 70 E N 0.468 120.775 120.200 0.179 0.000 2.343 70 E HA 0.407 4.758 4.350 0.000 0.000 0.269 70 E C 0.094 176.888 176.600 0.324 0.000 1.047 70 E CA -0.153 56.366 56.400 0.198 0.000 0.874 70 E CB 2.561 32.303 29.700 0.069 0.000 1.033 70 E HN 0.218 nan 8.360 nan 0.000 0.409 71 D N 0.734 121.293 120.400 0.265 0.000 3.045 71 D HA -0.065 4.575 4.640 0.000 0.000 0.196 71 D C -0.165 176.337 176.300 0.338 0.000 1.520 71 D CA -0.117 54.062 54.000 0.299 0.000 1.466 71 D CB 0.207 41.098 40.800 0.152 0.000 1.152 71 D HN 0.235 nan 8.370 nan 0.000 0.254 72 N N 1.230 120.031 118.700 0.168 0.000 2.402 72 N HA 0.088 4.828 4.740 0.000 0.000 0.252 72 N C 1.133 176.638 175.510 -0.007 0.000 1.118 72 N CA -0.068 53.045 53.050 0.106 0.000 0.945 72 N CB 0.489 39.018 38.487 0.071 0.000 1.147 72 N HN 0.445 nan 8.380 nan 0.000 0.495 73 I N 0.271 120.738 120.570 -0.171 0.000 3.334 73 I HA 0.029 4.199 4.170 0.000 0.000 0.282 73 I C 0.557 176.569 176.117 -0.174 0.000 1.313 73 I CA 0.489 61.581 61.300 -0.345 0.000 1.396 73 I CB -0.095 37.449 38.000 -0.759 0.000 1.054 73 I HN 0.206 nan 8.210 nan 0.000 0.495 74 N N 1.234 119.886 118.700 -0.080 0.000 2.282 74 N HA 0.140 4.880 4.740 0.000 0.000 0.185 74 N C 0.351 175.862 175.510 0.003 0.000 1.099 74 N CA 0.618 53.649 53.050 -0.032 0.000 0.878 74 N CB 1.529 40.008 38.487 -0.013 0.000 0.993 74 N HN 0.430 nan 8.380 nan 0.000 0.481 75 V N -1.643 118.280 119.914 0.016 0.000 2.789 75 V HA 0.509 4.629 4.120 0.000 0.000 0.311 75 V C -0.172 175.950 176.094 0.046 0.000 1.073 75 V CA -0.898 61.420 62.300 0.031 0.000 0.921 75 V CB 2.204 34.043 31.823 0.026 0.000 1.009 75 V HN -0.265 nan 8.190 nan 0.000 0.426 76 V N 5.009 124.951 119.914 0.047 0.000 2.415 76 V HA 0.255 4.375 4.120 0.000 0.000 0.267 76 V C 1.151 177.254 176.094 0.016 0.000 1.042 76 V CA 0.355 62.677 62.300 0.037 0.000 1.000 76 V CB 0.254 32.080 31.823 0.004 0.000 1.015 76 V HN 1.083 nan 8.190 nan 0.000 0.478 77 E N 3.612 123.824 120.200 0.021 0.000 2.472 77 E HA 0.247 4.598 4.350 0.000 0.000 0.196 77 E C 1.663 178.263 176.600 0.001 0.000 1.033 77 E CA 0.634 57.044 56.400 0.017 0.000 0.886 77 E CB 0.702 30.422 29.700 0.034 0.000 0.944 77 E HN 1.042 nan 8.360 nan 0.000 0.492 78 G N 0.486 109.274 108.800 -0.019 0.000 2.259 78 G HA2 -0.362 3.598 3.960 0.000 0.000 0.217 78 G HA3 -0.362 3.598 3.960 0.000 0.000 0.217 78 G C 0.871 175.753 174.900 -0.031 0.000 1.001 78 G CA 0.296 45.376 45.100 -0.033 0.000 0.627 78 G HN 0.412 nan 8.290 nan 0.000 0.501 79 N N 0.652 119.347 118.700 -0.008 0.000 2.280 79 N HA 0.483 5.224 4.740 0.000 0.000 0.192 79 N C 0.687 176.202 175.510 0.008 0.000 1.109 79 N CA 1.270 54.322 53.050 0.003 0.000 0.855 79 N CB -0.075 38.426 38.487 0.024 0.000 0.974 79 N HN 0.683 nan 8.380 nan 0.000 0.482 80 E N 0.081 120.273 120.200 -0.013 0.000 2.392 80 E HA 0.355 4.705 4.350 0.000 0.000 0.259 80 E C -0.420 176.139 176.600 -0.068 0.000 1.108 80 E CA 0.169 56.573 56.400 0.007 0.000 0.916 80 E CB 0.643 30.346 29.700 0.006 0.000 0.989 80 E HN 0.513 nan 8.360 nan 0.000 0.432 81 Q N 1.365 121.197 119.800 0.053 0.000 2.295 81 Q HA 0.317 4.658 4.340 0.000 0.000 0.259 81 Q C -1.370 174.800 176.000 0.283 0.000 0.966 81 Q CA -0.517 55.312 55.803 0.043 0.000 0.763 81 Q CB 1.129 29.897 28.738 0.050 0.000 1.283 81 Q HN 0.346 nan 8.270 nan 0.000 0.445 82 F N 3.385 123.319 119.950 -0.027 0.000 2.404 82 F HA 0.567 5.095 4.527 0.001 0.000 0.354 82 F C 0.109 175.887 175.800 -0.037 0.000 1.122 82 F CA -1.271 56.707 58.000 -0.036 0.000 1.080 82 F CB 0.675 39.651 39.000 -0.040 0.000 1.131 82 F HN 0.347 nan 8.300 nan 0.000 0.471 83 I N 2.045 122.694 120.570 0.132 0.000 2.499 83 I HA 0.262 4.432 4.170 0.000 0.000 0.288 83 I C -0.084 176.034 176.117 0.001 0.000 1.048 83 I CA -0.547 60.781 61.300 0.047 0.000 1.062 83 I CB 2.181 40.191 38.000 0.017 0.000 1.238 83 I HN 0.332 nan 8.210 nan 0.000 0.426 84 S N 3.460 119.152 115.700 -0.013 0.000 2.593 84 S HA 0.516 4.987 4.470 0.000 0.000 0.269 84 S C 0.262 174.824 174.600 -0.063 0.000 1.334 84 S CA -0.672 57.504 58.200 -0.039 0.000 1.015 84 S CB 1.228 64.406 63.200 -0.035 0.000 0.912 84 S HN 0.694 nan 8.310 nan 0.000 0.541 85 A N 1.434 124.211 122.820 -0.071 0.000 2.331 85 A HA 0.484 4.804 4.320 0.000 0.000 0.283 85 A C 1.142 178.673 177.584 -0.088 0.000 1.142 85 A CA -0.365 51.617 52.037 -0.091 0.000 0.812 85 A CB 0.267 19.224 19.000 -0.073 0.000 1.074 85 A HN 0.872 nan 8.150 nan 0.000 0.497 86 S N 1.604 117.230 115.700 -0.123 0.000 2.475 86 S HA 0.215 4.686 4.470 0.000 0.000 0.224 86 S C 0.521 175.075 174.600 -0.076 0.000 1.042 86 S CA 0.310 58.450 58.200 -0.099 0.000 0.935 86 S CB -0.023 63.106 63.200 -0.119 0.000 0.801 86 S HN 0.676 nan 8.310 nan 0.000 0.509 87 K N 0.504 120.844 120.400 -0.101 0.000 2.527 87 K HA 0.615 4.935 4.320 0.000 0.000 0.260 87 K C -1.651 174.962 176.600 0.022 0.000 0.937 87 K CA -0.450 55.822 56.287 -0.026 0.000 0.826 87 K CB 2.299 34.783 32.500 -0.027 0.000 1.359 87 K HN -0.028 nan 8.250 nan 0.000 0.434 88 S N 2.061 117.837 115.700 0.127 0.000 2.756 88 S HA 0.465 4.936 4.470 0.000 0.000 0.303 88 S C -0.647 174.079 174.600 0.211 0.000 1.135 88 S CA -0.665 57.660 58.200 0.207 0.000 1.066 88 S CB 0.354 63.761 63.200 0.345 0.000 1.008 88 S HN 0.396 nan 8.310 nan 0.000 0.482 89 I N 3.329 124.035 120.570 0.225 0.000 2.359 89 I HA 0.332 4.502 4.170 0.000 0.000 0.284 89 I C -0.294 175.970 176.117 0.246 0.000 1.018 89 I CA -0.694 60.732 61.300 0.210 0.000 1.173 89 I CB 1.266 39.399 38.000 0.222 0.000 1.326 89 I HN 0.238 nan 8.210 nan 0.000 0.462 90 V N 5.565 125.560 119.914 0.136 0.000 2.649 90 V HA 0.082 4.202 4.120 0.000 0.000 0.292 90 V C 0.715 176.900 176.094 0.151 0.000 1.055 90 V CA -0.501 61.848 62.300 0.083 0.000 1.023 90 V CB 0.959 32.744 31.823 -0.063 0.000 0.992 90 V HN 0.608 nan 8.190 nan 0.000 0.480 91 H N 8.010 127.064 119.070 -0.026 0.000 3.094 91 H HA 0.011 4.567 4.556 0.000 0.000 0.320 91 H C -1.384 173.915 175.328 -0.048 0.000 1.000 91 H CA -0.883 55.027 56.048 -0.230 0.000 1.413 91 H CB 1.553 31.002 29.762 -0.523 0.000 1.405 91 H HN 0.427 nan 8.280 nan 0.000 0.586 92 P HA -0.104 nan 4.420 nan 0.000 0.219 92 P C 0.630 177.966 177.300 0.060 0.000 1.146 92 P CA 0.977 64.039 63.100 -0.064 0.000 0.808 92 P CB 0.377 32.017 31.700 -0.101 0.000 0.779 93 S N -2.017 113.828 115.700 0.241 0.000 2.572 93 S HA 0.071 4.541 4.470 0.000 0.000 0.228 93 S C 0.330 175.035 174.600 0.175 0.000 0.963 93 S CA -0.628 57.702 58.200 0.217 0.000 0.939 93 S CB -0.872 62.459 63.200 0.219 0.000 0.804 93 S HN 0.120 nan 8.310 nan 0.000 0.480 94 Y N 3.942 124.292 120.300 0.083 0.000 2.717 94 Y HA 0.205 4.755 4.550 0.000 0.000 0.330 94 Y C 0.121 176.016 175.900 -0.010 0.000 1.217 94 Y CA -0.353 57.748 58.100 0.002 0.000 1.506 94 Y CB 0.223 38.685 38.460 0.004 0.000 1.268 94 Y HN 0.064 nan 8.280 nan 0.000 0.561 95 N N 3.572 121.841 118.700 -0.718 0.000 2.479 95 N HA 0.080 4.820 4.740 0.000 0.000 0.261 95 N C 0.181 175.097 175.510 -0.990 0.000 0.979 95 N CA 0.250 52.919 53.050 -0.635 0.000 0.930 95 N CB 1.464 39.758 38.487 -0.320 0.000 1.172 95 N HN 0.786 nan 8.380 nan 0.000 0.499 96 S N 1.912 117.113 115.700 -0.831 0.000 2.481 96 S HA -0.100 4.371 4.470 0.000 0.000 0.231 96 S C 1.671 176.093 174.600 -0.297 0.000 0.996 96 S CA 1.207 59.088 58.200 -0.532 0.000 0.942 96 S CB -0.557 62.543 63.200 -0.166 0.000 0.768 96 S HN 0.662 nan 8.310 nan 0.000 0.520 97 N N 2.062 120.593 118.700 -0.281 0.000 2.278 97 N HA -0.025 4.715 4.740 0.000 0.000 0.181 97 N C 2.039 177.395 175.510 -0.257 0.000 1.023 97 N CA 1.506 54.426 53.050 -0.216 0.000 0.862 97 N CB -1.424 36.965 38.487 -0.162 0.000 1.003 97 N HN 0.751 nan 8.380 nan 0.000 0.431 98 T N -2.210 112.186 114.554 -0.263 0.000 3.067 98 T HA 0.258 4.609 4.350 0.000 0.000 0.257 98 T C 0.956 175.467 174.700 -0.314 0.000 1.105 98 T CA 0.781 62.725 62.100 -0.259 0.000 1.104 98 T CB -0.371 68.393 68.868 -0.173 0.000 0.925 98 T HN 0.640 nan 8.240 nan 0.000 0.498 99 L N -0.090 120.947 121.223 -0.310 0.000 4.759 99 L HA -0.181 4.159 4.340 0.000 0.000 0.419 99 L C 0.395 177.250 176.870 -0.024 0.000 1.093 99 L CA 0.292 55.020 54.840 -0.188 0.000 1.037 99 L CB -2.655 39.164 42.059 -0.399 0.000 2.095 99 L HN 0.547 nan 8.230 nan 0.000 0.739 100 N N 1.594 120.248 118.700 -0.078 0.000 2.518 100 N HA 0.069 4.809 4.740 0.000 0.000 0.266 100 N C 0.513 176.052 175.510 0.048 0.000 1.196 100 N CA 0.192 53.244 53.050 0.004 0.000 0.947 100 N CB 0.332 38.801 38.487 -0.030 0.000 1.098 100 N HN 0.289 nan 8.380 nan 0.000 0.450 101 N N 1.704 120.436 118.700 0.052 0.000 2.783 101 N HA -0.189 4.551 4.740 0.000 0.000 0.247 101 N C -1.285 174.212 175.510 -0.021 0.000 1.089 101 N CA 0.571 53.555 53.050 -0.110 0.000 0.690 101 N CB -1.136 37.202 38.487 -0.248 0.000 0.991 101 N HN 0.670 nan 8.380 nan 0.000 0.552 102 D N 1.332 121.772 120.400 0.068 0.000 2.551 102 D HA 0.406 5.046 4.640 0.000 0.000 0.223 102 D C 0.047 176.254 176.300 -0.154 0.000 1.144 102 D CA 0.095 54.124 54.000 0.050 0.000 1.025 102 D CB -0.239 40.694 40.800 0.221 0.000 1.085 102 D HN 0.501 nan 8.370 nan 0.000 0.506 103 I N 1.914 122.326 120.570 -0.264 0.000 2.752 103 I HA 0.452 4.623 4.170 0.000 0.000 0.295 103 I C -1.779 174.293 176.117 -0.075 0.000 1.219 103 I CA -0.902 60.266 61.300 -0.221 0.000 1.030 103 I CB 1.790 39.518 38.000 -0.452 0.000 1.259 103 I HN 0.158 nan 8.210 nan 0.000 0.423 104 M N 7.584 127.215 119.600 0.051 0.000 2.470 104 M HA 0.536 5.016 4.480 0.000 0.000 0.285 104 M C -2.335 174.099 176.300 0.223 0.000 1.213 104 M CA -0.615 54.781 55.300 0.161 0.000 0.901 104 M CB 2.272 34.913 32.600 0.068 0.000 1.718 104 M HN 0.517 nan 8.290 nan 0.000 0.469 105 L N 4.860 126.257 121.223 0.291 0.000 2.329 105 L HA 0.639 4.979 4.340 0.000 0.000 0.279 105 L C -1.064 176.007 176.870 0.334 0.000 1.014 105 L CA -0.708 54.320 54.840 0.313 0.000 0.814 105 L CB 2.033 44.239 42.059 0.244 0.000 1.257 105 L HN 0.673 nan 8.230 nan 0.000 0.424 106 I N 3.249 123.991 120.570 0.287 0.000 2.418 106 I HA 0.316 4.487 4.170 0.000 0.000 0.287 106 I C -0.250 175.777 176.117 -0.150 0.000 1.008 106 I CA -0.602 60.751 61.300 0.088 0.000 1.104 106 I CB 1.975 39.998 38.000 0.038 0.000 1.264 106 I HN 0.524 nan 8.210 nan 0.000 0.438 107 K N 7.209 127.293 120.400 -0.527 0.000 2.201 107 K HA 0.531 4.851 4.320 0.000 0.000 0.278 107 K C -0.795 175.476 176.600 -0.548 0.000 1.027 107 K CA -0.552 55.059 56.287 -1.127 0.000 0.909 107 K CB 0.990 32.643 32.500 -1.411 0.000 1.062 107 K HN 0.563 nan 8.250 nan 0.000 0.465 108 L N 4.431 125.372 121.223 -0.470 0.000 2.417 108 L HA 0.135 4.475 4.340 0.000 0.000 0.268 108 L C 1.547 178.285 176.870 -0.219 0.000 1.158 108 L CA -0.125 54.567 54.840 -0.247 0.000 0.819 108 L CB 0.813 42.774 42.059 -0.164 0.000 1.112 108 L HN 0.788 nan 8.230 nan 0.000 0.458 109 K N 0.786 121.104 120.400 -0.138 0.000 2.147 109 K HA -0.087 4.234 4.320 0.000 0.000 0.205 109 K C 0.419 176.967 176.600 -0.086 0.000 1.049 109 K CA 0.955 57.179 56.287 -0.104 0.000 0.936 109 K CB 0.259 32.718 32.500 -0.069 0.000 0.722 109 K HN 0.769 nan 8.250 nan 0.000 0.446 110 S N -1.481 114.173 115.700 -0.076 0.000 2.588 110 S HA 0.671 5.141 4.470 0.000 0.000 0.275 110 S C -0.857 173.712 174.600 -0.052 0.000 1.130 110 S CA -1.060 57.108 58.200 -0.053 0.000 0.855 110 S CB 1.890 65.071 63.200 -0.032 0.000 1.116 110 S HN 0.131 nan 8.310 nan 0.000 0.472 111 A N 1.121 123.921 122.820 -0.033 0.000 2.425 111 A HA 0.731 5.051 4.320 0.000 0.000 0.249 111 A C 0.712 178.294 177.584 -0.002 0.000 1.084 111 A CA -0.108 51.919 52.037 -0.017 0.000 0.781 111 A CB -0.405 18.596 19.000 0.002 0.000 1.019 111 A HN 1.645 nan 8.150 nan 0.000 0.490 112 A N 1.389 124.215 122.820 0.010 0.000 2.332 112 A HA 0.615 4.935 4.320 0.000 0.000 0.258 112 A C 0.809 178.407 177.584 0.024 0.000 1.087 112 A CA 0.322 52.371 52.037 0.021 0.000 0.802 112 A CB -0.068 18.953 19.000 0.036 0.000 1.042 112 A HN 1.900 nan 8.150 nan 0.000 0.489 113 S N 1.321 117.034 115.700 0.022 0.000 2.399 113 S HA 0.553 5.024 4.470 0.000 0.000 0.301 113 S C -0.021 174.597 174.600 0.030 0.000 1.093 113 S CA -0.484 57.728 58.200 0.021 0.000 1.077 113 S CB -0.345 62.862 63.200 0.012 0.000 0.980 113 S HN 0.571 nan 8.310 nan 0.000 0.494 114 L N 2.472 123.716 121.223 0.035 0.000 2.349 114 L HA 0.701 5.041 4.340 0.000 0.000 0.275 114 L C 0.702 177.594 176.870 0.036 0.000 1.115 114 L CA -0.199 54.667 54.840 0.042 0.000 0.820 114 L CB 0.488 42.577 42.059 0.049 0.000 1.135 114 L HN 0.915 nan 8.230 nan 0.000 0.445 115 N N 0.013 118.737 118.700 0.039 0.000 0.000 115 N HA 0.505 5.245 4.740 0.000 0.000 0.000 115 N C 0.264 175.797 175.510 0.039 0.000 0.000 115 N CA 0.006 nan 53.050 nan 0.000 0.000 115 N CB 0.545 nan 38.487 nan 0.000 0.000 115 N HN 0.576 nan 8.380 nan 0.000 0.000 116 S N -1.719 114.001 115.700 0.034 0.000 2.478 116 S HA 0.393 4.863 4.470 0.000 0.000 0.222 116 S C 2.193 176.816 174.600 0.038 0.000 1.008 116 S CA 2.159 60.382 58.200 0.037 0.000 0.928 116 S CB -0.242 62.976 63.200 0.030 0.000 0.781 116 S HN 1.581 nan 8.310 nan 0.000 0.518 117 R N 0.298 120.819 120.500 0.035 0.000 2.254 117 R HA 0.612 4.952 4.340 0.000 0.000 0.195 117 R C 0.394 176.717 176.300 0.040 0.000 0.957 117 R CA 0.940 57.060 56.100 0.033 0.000 1.024 117 R CB -0.511 29.808 30.300 0.031 0.000 0.952 117 R HN 0.353 nan 8.270 nan 0.000 0.484 118 V N 0.223 120.166 119.914 0.049 0.000 2.524 118 V HA 0.798 4.918 4.120 0.000 0.000 0.297 118 V C -0.693 175.446 176.094 0.074 0.000 1.035 118 V CA -0.799 61.538 62.300 0.062 0.000 0.867 118 V CB 1.089 32.948 31.823 0.059 0.000 1.004 118 V HN 0.654 nan 8.190 nan 0.000 0.426 119 A N 3.423 126.304 122.820 0.102 0.000 2.587 119 A HA 0.953 5.273 4.320 0.000 0.000 0.293 119 A C -0.236 177.445 177.584 0.162 0.000 1.087 119 A CA -0.284 51.823 52.037 0.116 0.000 0.692 119 A CB 2.044 21.112 19.000 0.115 0.000 1.291 119 A HN 1.035 nan 8.150 nan 0.000 0.407 120 S N -0.038 115.740 115.700 0.130 0.000 2.672 120 S HA 0.731 5.202 4.470 0.000 0.000 0.276 120 S C -0.266 174.383 174.600 0.081 0.000 1.207 120 S CA -0.372 57.904 58.200 0.126 0.000 1.002 120 S CB 1.103 64.358 63.200 0.090 0.000 0.998 120 S HN 1.315 nan 8.310 nan 0.000 0.542 121 I N 1.263 121.836 120.570 0.006 0.000 2.493 121 I HA 0.459 4.629 4.170 0.000 0.000 0.298 121 I C -0.209 175.847 176.117 -0.102 0.000 0.998 121 I CA -0.260 60.932 61.300 -0.180 0.000 1.137 121 I CB 1.876 39.539 38.000 -0.562 0.000 1.310 121 I HN 0.816 nan 8.210 nan 0.000 0.445 122 S N 6.756 122.394 115.700 -0.103 0.000 2.565 122 S HA 0.466 4.936 4.470 0.000 0.000 0.276 122 S C -0.053 174.517 174.600 -0.051 0.000 1.326 122 S CA -0.631 57.535 58.200 -0.057 0.000 1.045 122 S CB 0.392 63.563 63.200 -0.048 0.000 0.918 122 S HN 0.487 nan 8.310 nan 0.000 0.505 123 L N 3.863 125.073 121.223 -0.021 0.000 2.418 123 L HA 0.363 4.703 4.340 0.000 0.000 0.265 123 L C -1.789 175.078 176.870 -0.005 0.000 1.143 123 L CA -1.961 52.878 54.840 -0.001 0.000 0.809 123 L CB 0.249 42.317 42.059 0.016 0.000 1.124 123 L HN 0.399 nan 8.230 nan 0.000 0.456 124 P HA 0.222 nan 4.420 nan 0.000 0.275 124 P C -0.430 176.869 177.300 -0.002 0.000 1.228 124 P CA -0.231 62.866 63.100 -0.005 0.000 0.786 124 P CB 0.776 32.474 31.700 -0.003 0.000 0.927 128 c N 2.114 120.686 118.600 -0.048 0.000 2.652 128 c HA 0.744 5.314 4.570 0.000 0.000 0.412 128 c C 1.436 175.464 174.090 -0.102 0.000 1.294 128 c CA 0.310 56.594 56.329 -0.074 0.000 2.127 128 c CB 0.059 42.528 42.510 -0.068 0.000 2.691 128 c HN 1.186 nan 8.230 nan 0.000 0.615 129 A N 2.817 125.541 122.820 -0.161 0.000 2.316 129 A HA 0.635 4.955 4.320 0.000 0.000 0.284 129 A C 0.442 177.918 177.584 -0.179 0.000 1.115 129 A CA -0.196 51.736 52.037 -0.174 0.000 0.812 129 A CB 0.353 19.217 19.000 -0.227 0.000 1.064 129 A HN 1.065 nan 8.150 nan 0.000 0.489 133 G N 0.667 109.427 108.800 -0.067 0.000 2.234 133 G HA2 -0.094 3.867 3.960 0.000 0.000 0.235 133 G HA3 -0.094 3.867 3.960 0.000 0.000 0.235 133 G C 0.548 175.409 174.900 -0.064 0.000 0.997 133 G CA 0.553 45.618 45.100 -0.058 0.000 0.623 133 G HN 1.749 nan 8.290 nan 0.000 0.514 134 T N 1.980 116.485 114.554 -0.081 0.000 2.902 134 T HA 0.430 4.781 4.350 0.000 0.000 0.301 134 T C 0.163 174.818 174.700 -0.075 0.000 1.012 134 T CA 0.840 62.891 62.100 -0.080 0.000 1.151 134 T CB 1.449 70.251 68.868 -0.109 0.000 0.946 134 T HN 0.499 nan 8.240 nan 0.000 0.542 135 Q N 2.159 121.929 119.800 -0.050 0.000 2.267 135 Q HA 0.399 4.740 4.340 0.000 0.000 0.255 135 Q C -0.445 175.538 176.000 -0.029 0.000 0.923 135 Q CA -0.733 55.051 55.803 -0.032 0.000 0.925 135 Q CB 0.190 28.926 28.738 -0.003 0.000 1.195 135 Q HN 0.940 nan 8.270 nan 0.000 0.417 136 c N 2.893 121.477 118.600 -0.027 0.000 2.848 136 c HA 0.729 5.299 4.570 0.000 0.000 0.317 136 c C -0.592 173.503 174.090 0.009 0.000 1.260 136 c CA -1.010 55.306 56.329 -0.021 0.000 1.656 136 c CB 1.374 43.853 42.510 -0.051 0.000 2.174 136 c HN 0.918 nan 8.230 nan 0.000 0.479 137 L N 2.340 123.578 121.223 0.025 0.000 2.287 137 L HA 0.715 5.055 4.340 0.000 0.000 0.287 137 L C -0.782 176.100 176.870 0.020 0.000 1.022 137 L CA 0.041 54.908 54.840 0.044 0.000 0.814 137 L CB 0.334 42.441 42.059 0.079 0.000 1.217 137 L HN 0.575 nan 8.230 nan 0.000 0.420 138 I N 4.205 124.771 120.570 -0.008 0.000 2.441 138 I HA 0.608 4.778 4.170 0.000 0.000 0.295 138 I C -0.300 175.780 176.117 -0.061 0.000 0.994 138 I CA -0.373 60.916 61.300 -0.019 0.000 1.144 138 I CB 1.957 39.946 38.000 -0.018 0.000 1.314 138 I HN 0.731 nan 8.210 nan 0.000 0.445 139 S N 3.214 118.870 115.700 -0.073 0.000 2.595 139 S HA 1.006 5.476 4.470 0.000 0.000 0.281 139 S C -0.505 173.971 174.600 -0.206 0.000 1.117 139 S CA -0.795 57.289 58.200 -0.194 0.000 0.873 139 S CB 2.489 65.531 63.200 -0.263 0.000 1.108 139 S HN 1.111 nan 8.310 nan 0.000 0.477 140 G N -0.233 108.356 108.800 -0.351 0.000 2.328 140 G HA2 0.408 4.368 3.960 0.000 0.000 0.295 140 G HA3 0.408 4.368 3.960 0.000 0.000 0.295 140 G C -1.458 173.211 174.900 -0.386 0.000 1.413 140 G CA -0.809 44.111 45.100 -0.300 0.000 0.817 140 G HN 0.638 nan 8.290 nan 0.000 0.546 141 W N 1.248 122.491 121.300 -0.095 0.000 3.067 141 W HA 0.397 5.057 4.660 0.000 0.000 0.417 141 W C 1.030 177.533 176.519 -0.027 0.000 1.029 141 W CA -0.161 57.080 57.345 -0.173 0.000 1.992 141 W CB 0.907 30.073 29.460 -0.490 0.000 1.122 141 W HN 0.810 nan 8.180 nan 0.000 0.681 142 G N 1.146 110.088 108.800 0.237 0.000 2.653 142 G HA2 -0.066 3.894 3.960 0.000 0.000 0.265 142 G HA3 -0.066 3.894 3.960 0.000 0.000 0.265 142 G C 0.055 175.073 174.900 0.198 0.000 1.237 142 G CA -0.416 44.871 45.100 0.312 0.000 0.946 142 G HN -0.057 nan 8.290 nan 0.000 0.522 143 N N -0.650 118.106 118.700 0.093 0.000 2.356 143 N HA -0.016 4.724 4.740 0.000 0.000 0.252 143 N C 1.525 176.955 175.510 -0.132 0.000 1.241 143 N CA 0.775 53.647 53.050 -0.296 0.000 0.861 143 N CB 0.922 39.225 38.487 -0.306 0.000 1.075 143 N HN 0.480 nan 8.380 nan 0.000 0.461 144 T N -1.304 113.155 114.554 -0.158 0.000 3.069 144 T HA 0.176 4.526 4.350 0.000 0.000 0.252 144 T C 0.145 174.803 174.700 -0.070 0.000 1.053 144 T CA -0.168 61.885 62.100 -0.079 0.000 0.964 144 T CB 0.059 68.892 68.868 -0.057 0.000 1.005 144 T HN 0.181 nan 8.240 nan 0.000 0.532 145 K N 1.406 121.748 120.400 -0.096 0.000 2.292 145 K HA 0.563 4.884 4.320 0.000 0.000 0.257 145 K C 1.242 177.816 176.600 -0.044 0.000 0.940 145 K CA -0.157 56.091 56.287 -0.064 0.000 0.811 145 K CB 1.637 34.092 32.500 -0.074 0.000 1.120 145 K HN 0.392 nan 8.250 nan 0.000 0.428 146 S N 0.212 115.900 115.700 -0.020 0.000 2.377 146 S HA 0.016 4.486 4.470 0.000 0.000 0.223 146 S C 1.287 175.886 174.600 -0.001 0.000 1.030 146 S CA 0.775 58.973 58.200 -0.002 0.000 0.970 146 S CB -0.099 63.105 63.200 0.007 0.000 0.830 146 S HN 0.817 nan 8.310 nan 0.000 0.473 147 S N 0.430 116.126 115.700 -0.006 0.000 2.532 147 S HA 0.726 5.196 4.470 0.000 0.000 0.256 147 S C 0.274 174.867 174.600 -0.011 0.000 1.298 147 S CA -0.340 57.858 58.200 -0.003 0.000 1.166 147 S CB 0.247 nan 63.200 nan 0.000 1.022 147 S HN 1.175 nan 8.310 nan 0.000 0.480 148 G N 0.560 109.350 108.800 -0.016 0.000 2.302 148 G HA2 0.436 4.396 3.960 0.000 0.000 0.276 148 G HA3 0.436 4.396 3.960 0.000 0.000 0.276 148 G C -0.889 173.979 174.900 -0.054 0.000 1.316 148 G CA -0.167 44.918 45.100 -0.025 0.000 0.988 148 G HN 0.846 nan 8.290 nan 0.000 0.479 149 T N 0.218 114.729 114.554 -0.072 0.000 3.011 149 T HA 0.694 5.045 4.350 0.000 0.000 0.303 149 T C -0.894 173.700 174.700 -0.177 0.000 0.997 149 T CA 0.279 62.289 62.100 -0.150 0.000 1.007 149 T CB 1.419 70.273 68.868 -0.023 0.000 1.017 149 T HN 1.500 nan 8.240 nan 0.000 0.443 150 S N 3.120 118.607 115.700 -0.355 0.000 2.461 150 S HA 0.458 4.928 4.470 0.000 0.000 0.245 150 S C -1.722 172.685 174.600 -0.322 0.000 1.039 150 S CA -0.588 57.482 58.200 -0.217 0.000 1.077 150 S CB 0.199 63.335 63.200 -0.107 0.000 1.171 150 S HN 0.533 nan 8.310 nan 0.000 0.433 151 Y N 4.869 125.195 120.300 0.044 0.000 2.327 151 Y HA 0.479 5.029 4.550 0.000 0.000 0.336 151 Y C -1.466 174.467 175.900 0.056 0.000 1.035 151 Y CA -1.575 56.559 58.100 0.057 0.000 1.165 151 Y CB 0.741 39.238 38.460 0.063 0.000 1.181 151 Y HN 0.472 nan 8.280 nan 0.000 0.494 152 P HA 0.146 nan 4.420 nan 0.000 0.276 152 P C -0.449 176.965 177.300 0.191 0.000 1.244 152 P CA -0.255 62.936 63.100 0.152 0.000 0.801 152 P CB 1.793 33.561 31.700 0.115 0.000 1.006 153 D N -0.460 120.029 120.400 0.149 0.000 2.201 153 D HA -0.006 4.635 4.640 0.000 0.000 0.209 153 D C 0.841 177.278 176.300 0.228 0.000 0.961 153 D CA 0.945 55.022 54.000 0.128 0.000 0.861 153 D CB -0.165 40.684 40.800 0.083 0.000 0.997 153 D HN 0.287 nan 8.370 nan 0.000 0.486 154 V N -0.350 119.698 119.914 0.223 0.000 2.973 154 V HA 0.403 4.523 4.120 0.000 0.000 0.314 154 V C 0.137 176.313 176.094 0.137 0.000 1.066 154 V CA -1.249 61.198 62.300 0.245 0.000 1.021 154 V CB 1.497 33.387 31.823 0.110 0.000 1.076 154 V HN -0.085 nan 8.190 nan 0.000 0.462 155 L N 3.129 124.312 121.223 -0.067 0.000 2.455 155 L HA 0.415 4.756 4.340 0.000 0.000 0.272 155 L C 0.185 176.807 176.870 -0.413 0.000 1.174 155 L CA 0.614 55.058 54.840 -0.660 0.000 0.869 155 L CB -0.021 41.605 42.059 -0.722 0.000 1.130 155 L HN 0.745 nan 8.230 nan 0.000 0.474 156 K N 3.961 124.091 120.400 -0.450 0.000 2.156 156 K HA 0.529 4.849 4.320 0.000 0.000 0.254 156 K C -1.031 175.315 176.600 -0.422 0.000 0.950 156 K CA -0.406 55.672 56.287 -0.347 0.000 0.849 156 K CB 1.683 34.048 32.500 -0.225 0.000 1.100 156 K HN 0.615 nan 8.250 nan 0.000 0.434 157 c N 1.596 119.850 118.600 -0.577 0.000 2.779 157 c HA 0.722 5.293 4.570 0.000 0.000 0.314 157 c C -0.971 172.787 174.090 -0.553 0.000 1.231 157 c CA -0.792 55.153 56.329 -0.641 0.000 1.652 157 c CB 1.418 43.363 42.510 -0.942 0.000 2.198 157 c HN 0.769 nan 8.230 nan 0.000 0.483 158 L N 2.269 123.365 121.223 -0.211 0.000 2.526 158 L HA 0.504 4.844 4.340 0.000 0.000 0.263 158 L C -1.139 175.806 176.870 0.125 0.000 0.943 158 L CA -0.166 54.694 54.840 0.034 0.000 0.859 158 L CB 1.228 43.314 42.059 0.046 0.000 1.313 158 L HN 0.637 nan 8.230 nan 0.000 0.406 159 K N 3.990 124.527 120.400 0.227 0.000 2.234 159 K HA 0.873 5.193 4.320 0.000 0.000 0.277 159 K C -0.929 175.794 176.600 0.205 0.000 1.038 159 K CA -0.336 56.059 56.287 0.179 0.000 0.888 159 K CB 1.658 34.266 32.500 0.180 0.000 1.091 159 K HN 0.704 nan 8.250 nan 0.000 0.467 160 A N 4.349 127.222 122.820 0.089 0.000 2.515 160 A HA 0.666 4.987 4.320 0.000 0.000 0.298 160 A C -2.766 174.740 177.584 -0.130 0.000 1.059 160 A CA -1.604 50.410 52.037 -0.038 0.000 0.698 160 A CB 1.482 20.464 19.000 -0.030 0.000 1.289 160 A HN 0.452 nan 8.150 nan 0.000 0.404 161 P HA 0.517 nan 4.420 nan 0.000 0.287 161 P C -0.629 176.593 177.300 -0.130 0.000 1.270 161 P CA -0.411 62.591 63.100 -0.163 0.000 0.844 161 P CB 1.058 32.653 31.700 -0.175 0.000 1.068 162 I N 1.792 122.304 120.570 -0.097 0.000 2.529 162 I HA 0.119 4.290 4.170 0.000 0.000 0.284 162 I C 0.778 176.871 176.117 -0.040 0.000 1.082 162 I CA -0.274 60.989 61.300 -0.061 0.000 1.406 162 I CB 0.167 38.049 38.000 -0.196 0.000 1.405 162 I HN 0.107 nan 8.210 nan 0.000 0.548 163 L N 4.947 126.187 121.223 0.029 0.000 2.352 163 L HA 0.378 4.719 4.340 0.000 0.000 0.269 163 L C 0.587 177.475 176.870 0.031 0.000 1.034 163 L CA -0.723 54.128 54.840 0.018 0.000 0.806 163 L CB 1.556 43.636 42.059 0.033 0.000 1.244 163 L HN 0.660 nan 8.230 nan 0.000 0.447 164 S N -1.219 114.491 115.700 0.017 0.000 2.579 164 S HA -0.045 4.425 4.470 0.000 0.000 0.275 164 S C 0.593 175.219 174.600 0.044 0.000 1.345 164 S CA -0.365 57.846 58.200 0.018 0.000 1.031 164 S CB 1.140 64.345 63.200 0.009 0.000 0.892 164 S HN 0.752 nan 8.310 nan 0.000 0.529 165 D N 2.366 122.793 120.400 0.044 0.000 2.149 165 D HA -0.118 4.522 4.640 0.000 0.000 0.198 165 D C 2.332 178.666 176.300 0.058 0.000 0.990 165 D CA 2.085 56.122 54.000 0.062 0.000 0.839 165 D CB -0.711 40.120 40.800 0.051 0.000 0.948 165 D HN 0.784 nan 8.370 nan 0.000 0.460 166 S N -0.334 115.390 115.700 0.040 0.000 2.353 166 S HA -0.196 4.275 4.470 0.000 0.000 0.222 166 S C 2.083 176.705 174.600 0.036 0.000 1.035 166 S CA 2.565 60.786 58.200 0.034 0.000 1.025 166 S CB -0.975 62.238 63.200 0.022 0.000 0.902 166 S HN 0.357 nan 8.310 nan 0.000 0.440 167 S N -0.231 115.489 115.700 0.032 0.000 2.383 167 S HA -0.142 4.328 4.470 0.000 0.000 0.227 167 S C 2.135 176.759 174.600 0.041 0.000 1.026 167 S CA 1.152 59.368 58.200 0.026 0.000 0.981 167 S CB -1.327 61.885 63.200 0.019 0.000 0.818 167 S HN 0.741 nan 8.310 nan 0.000 0.472 168 c N 2.108 120.750 118.600 0.071 0.000 2.432 168 c HA 0.055 4.625 4.570 0.000 0.000 0.277 168 c C 2.716 176.893 174.090 0.145 0.000 1.249 168 c CA 1.214 57.614 56.329 0.119 0.000 1.725 168 c CB -1.238 41.348 42.510 0.127 0.000 2.028 168 c HN 0.658 nan 8.230 nan 0.000 0.477 169 K N 0.590 121.056 120.400 0.111 0.000 2.211 169 K HA -0.041 4.279 4.320 0.000 0.000 0.203 169 K C 2.390 179.039 176.600 0.081 0.000 1.050 169 K CA 1.510 57.865 56.287 0.114 0.000 0.945 169 K CB -0.233 32.319 32.500 0.086 0.000 0.732 169 K HN 0.671 nan 8.250 nan 0.000 0.451 170 S N 1.239 116.965 115.700 0.043 0.000 2.387 170 S HA 0.007 4.477 4.470 0.000 0.000 0.226 170 S C 2.142 176.719 174.600 -0.038 0.000 1.026 170 S CA 1.228 59.433 58.200 0.009 0.000 0.972 170 S CB -0.263 62.937 63.200 -0.000 0.000 0.814 170 S HN 0.268 nan 8.310 nan 0.000 0.477 171 A N -0.543 122.228 122.820 -0.082 0.000 1.968 171 A HA 0.272 4.592 4.320 0.000 0.000 0.217 171 A C 0.350 177.636 177.584 -0.497 0.000 1.169 171 A CA 0.750 52.603 52.037 -0.305 0.000 0.638 171 A CB -0.250 18.528 19.000 -0.370 0.000 0.812 171 A HN 0.526 nan 8.150 nan 0.000 0.446 172 Y N -0.675 119.655 120.300 0.050 0.000 2.662 172 Y HA 0.353 4.903 4.550 0.000 0.000 0.358 172 Y C -2.781 173.183 175.900 0.106 0.000 1.041 172 Y CA -3.124 55.041 58.100 0.108 0.000 1.184 172 Y CB 0.424 38.990 38.460 0.176 0.000 1.114 172 Y HN 0.073 nan 8.280 nan 0.000 0.650 173 P HA 0.054 nan 4.420 nan 0.000 0.260 173 P C 0.941 178.314 177.300 0.122 0.000 1.185 173 P CA 1.350 64.520 63.100 0.115 0.000 0.763 173 P CB 0.621 32.362 31.700 0.068 0.000 0.776 174 G N 3.256 112.118 108.800 0.103 0.000 2.203 174 G HA2 -0.316 3.645 3.960 0.000 0.000 0.263 174 G HA3 -0.316 3.645 3.960 0.000 0.000 0.263 174 G C 0.594 175.548 174.900 0.090 0.000 1.012 174 G CA 0.319 45.467 45.100 0.080 0.000 0.749 174 G HN 0.593 nan 8.290 nan 0.000 0.512 175 Q N -1.295 118.598 119.800 0.154 0.000 2.210 175 Q HA 0.325 4.665 4.340 0.000 0.000 0.252 175 Q C 0.771 176.906 176.000 0.225 0.000 0.811 175 Q CA -0.261 55.641 55.803 0.166 0.000 0.953 175 Q CB 1.074 29.973 28.738 0.268 0.000 1.136 175 Q HN 0.499 nan 8.270 nan 0.000 0.491 176 I N 2.602 123.304 120.570 0.219 0.000 2.342 176 I HA 0.161 4.332 4.170 0.000 0.000 0.291 176 I C 0.834 177.030 176.117 0.133 0.000 1.010 176 I CA 0.168 61.586 61.300 0.197 0.000 1.308 176 I CB 0.676 38.779 38.000 0.171 0.000 1.400 176 I HN 0.084 nan 8.210 nan 0.000 0.488 177 T N 1.281 115.910 114.554 0.126 0.000 2.922 177 T HA 0.288 4.638 4.350 0.000 0.000 0.281 177 T C 1.166 175.918 174.700 0.088 0.000 1.005 177 T CA -0.237 61.914 62.100 0.086 0.000 0.982 177 T CB 1.276 70.185 68.868 0.069 0.000 1.158 177 T HN 0.559 nan 8.240 nan 0.000 0.566 178 S N 0.133 115.869 115.700 0.060 0.000 2.507 178 S HA -0.048 4.422 4.470 0.000 0.000 0.235 178 S C 1.028 175.668 174.600 0.066 0.000 0.988 178 S CA 0.186 58.417 58.200 0.052 0.000 0.944 178 S CB -0.615 62.595 63.200 0.017 0.000 0.762 178 S HN 0.699 nan 8.310 nan 0.000 0.526 179 N N 0.876 119.630 118.700 0.090 0.000 2.251 179 N HA 0.365 5.105 4.740 0.000 0.000 0.217 179 N C -0.433 175.202 175.510 0.208 0.000 1.124 179 N CA 0.249 53.385 53.050 0.143 0.000 0.843 179 N CB 0.250 38.839 38.487 0.169 0.000 1.024 179 N HN 0.527 nan 8.380 nan 0.000 0.501 180 M N 0.347 120.059 119.600 0.186 0.000 2.572 180 M HA 0.467 4.947 4.480 0.000 0.000 0.299 180 M C -1.232 175.203 176.300 0.225 0.000 1.205 180 M CA -1.050 54.345 55.300 0.158 0.000 0.876 180 M CB 2.533 35.212 32.600 0.132 0.000 1.728 180 M HN -0.049 nan 8.290 nan 0.000 0.458 181 F N -0.723 119.274 119.950 0.078 0.000 2.613 181 F HA 0.817 5.344 4.527 0.000 0.000 0.310 181 F C -1.498 174.356 175.800 0.090 0.000 1.085 181 F CA -1.192 56.850 58.000 0.070 0.000 0.945 181 F CB 0.824 39.864 39.000 0.066 0.000 1.298 181 F HN 0.493 nan 8.300 nan 0.000 0.455 182 c N 2.460 121.238 118.600 0.298 0.000 2.370 182 c HA 0.931 5.502 4.570 0.000 0.000 0.354 182 c C 0.066 174.354 174.090 0.330 0.000 1.218 182 c CA -0.037 56.411 56.329 0.198 0.000 2.154 182 c CB 0.573 43.161 42.510 0.131 0.000 2.391 182 c HN 1.067 nan 8.230 nan 0.000 0.540 183 A N 2.532 125.526 122.820 0.289 0.000 2.476 183 A HA 0.640 4.960 4.320 0.000 0.000 0.280 183 A C -1.474 176.165 177.584 0.093 0.000 1.081 183 A CA -0.377 51.755 52.037 0.157 0.000 0.753 183 A CB 0.301 19.332 19.000 0.051 0.000 1.248 183 A HN 0.777 nan 8.150 nan 0.000 0.424 184 Y N 3.072 123.404 120.300 0.053 0.000 2.327 184 Y HA 0.271 4.821 4.550 0.000 0.000 0.336 184 Y C 1.286 177.202 175.900 0.027 0.000 1.035 184 Y CA -0.814 57.308 58.100 0.036 0.000 1.165 184 Y CB 0.969 39.447 38.460 0.031 0.000 1.181 184 Y HN 0.539 nan 8.280 nan 0.000 0.494 185 L N 2.561 123.867 121.223 0.138 0.000 2.265 185 L HA -0.153 4.187 4.340 0.000 0.000 0.215 185 L C 2.229 179.146 176.870 0.078 0.000 1.117 185 L CA 1.890 56.776 54.840 0.077 0.000 0.782 185 L CB -1.577 40.508 42.059 0.044 0.000 0.914 185 L HN 0.967 nan 8.230 nan 0.000 0.441 186 E N 0.167 120.432 120.200 0.109 0.000 2.208 186 E HA 0.219 4.569 4.350 0.000 0.000 0.193 186 E C 1.324 177.958 176.600 0.056 0.000 0.988 186 E CA 0.796 57.236 56.400 0.066 0.000 0.828 186 E CB -0.483 29.249 29.700 0.053 0.000 0.763 186 E HN 0.538 nan 8.360 nan 0.000 0.478 187 G N 0.350 109.204 108.800 0.090 0.000 3.436 187 G HA2 -0.002 3.958 3.960 0.000 0.000 0.685 187 G HA3 -0.002 3.958 3.960 0.000 0.000 0.685 187 G C -0.106 174.818 174.900 0.040 0.000 1.039 187 G CA -0.137 45.006 45.100 0.071 0.000 0.879 187 G HN 0.802 nan 8.290 nan 0.000 0.478 188 K N 0.418 120.841 120.400 0.039 0.000 7.188 188 K HA 0.013 4.333 4.320 0.000 0.000 0.734 188 K C -0.398 176.305 176.600 0.171 0.000 2.514 188 K CA 1.593 57.928 56.287 0.081 0.000 1.818 188 K CB -0.181 32.332 32.500 0.021 0.000 2.025 188 K HN 1.151 nan 8.250 nan 0.000 0.292 189 D N -0.150 120.328 120.400 0.131 0.000 2.808 189 D HA 0.276 4.916 4.640 0.000 0.000 0.294 189 D C -1.160 175.206 176.300 0.111 0.000 1.278 189 D CA 0.169 54.253 54.000 0.140 0.000 0.756 189 D CB 1.109 41.976 40.800 0.112 0.000 1.271 189 D HN 0.307 nan 8.370 nan 0.000 0.425 190 S N -0.498 115.279 115.700 0.128 0.000 2.693 190 S HA 0.805 5.276 4.470 0.000 0.000 0.276 190 S C 0.010 174.655 174.600 0.076 0.000 1.192 190 S CA -0.506 57.761 58.200 0.111 0.000 0.994 190 S CB 1.603 64.900 63.200 0.161 0.000 1.012 190 S HN 0.715 nan 8.310 nan 0.000 0.550 191 c N -0.006 118.645 118.600 0.085 0.000 3.316 191 c HA 0.447 5.017 4.570 0.000 0.000 0.360 191 c C -1.347 172.826 174.090 0.138 0.000 1.560 191 c CA -0.647 55.734 56.329 0.086 0.000 1.229 191 c CB 1.107 43.651 42.510 0.058 0.000 1.823 191 c HN 0.959 nan 8.230 nan 0.000 0.440 192 Q N 1.031 120.930 119.800 0.166 0.000 2.269 192 Q HA 0.357 4.697 4.340 0.000 0.000 0.300 192 Q C 0.956 177.164 176.000 0.348 0.000 1.070 192 Q CA 1.280 57.230 55.803 0.244 0.000 0.957 192 Q CB -0.407 28.495 28.738 0.273 0.000 1.131 192 Q HN 1.604 nan 8.270 nan 0.000 0.377 193 G N 2.994 111.988 108.800 0.322 0.000 2.218 193 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 193 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 193 G C 0.348 175.486 174.900 0.398 0.000 0.994 193 G CA 0.103 45.446 45.100 0.404 0.000 0.637 193 G HN 0.549 nan 8.290 nan 0.000 0.505 194 D N 0.869 121.428 120.400 0.266 0.000 2.346 194 D HA 0.218 4.858 4.640 0.000 0.000 0.206 194 D C 1.374 177.774 176.300 0.167 0.000 1.001 194 D CA 0.613 54.737 54.000 0.207 0.000 0.871 194 D CB 0.169 41.059 40.800 0.151 0.000 0.943 194 D HN 0.307 nan 8.370 nan 0.000 0.518 195 S N -0.429 115.372 115.700 0.169 0.000 2.599 195 S HA 0.222 4.692 4.470 0.000 0.000 0.303 195 S C 1.566 176.195 174.600 0.048 0.000 1.267 195 S CA 1.078 59.374 58.200 0.161 0.000 1.055 195 S CB 0.614 63.998 63.200 0.307 0.000 0.790 195 S HN 0.511 nan 8.310 nan 0.000 0.500 196 G N 2.417 111.234 108.800 0.027 0.000 2.267 196 G HA2 -0.217 3.743 3.960 0.000 0.000 0.257 196 G HA3 -0.217 3.743 3.960 0.000 0.000 0.257 196 G C 0.489 175.420 174.900 0.051 0.000 0.998 196 G CA 0.161 45.253 45.100 -0.014 0.000 0.620 196 G HN 1.165 nan 8.290 nan 0.000 0.529 197 G N 1.080 109.934 108.800 0.090 0.000 2.667 197 G HA2 0.538 4.498 3.960 0.000 0.000 0.250 197 G HA3 0.538 4.498 3.960 0.000 0.000 0.250 197 G C -1.694 173.284 174.900 0.131 0.000 1.212 197 G CA -0.032 45.133 45.100 0.109 0.000 0.874 197 G HN 0.409 nan 8.290 nan 0.000 0.561 198 P HA 0.305 nan 4.420 nan 0.000 0.282 198 P C -0.820 176.548 177.300 0.113 0.000 1.249 198 P CA -0.377 62.820 63.100 0.161 0.000 0.806 198 P CB 1.848 33.724 31.700 0.293 0.000 0.984 199 V N 3.545 123.509 119.914 0.082 0.000 2.357 199 V HA 0.165 4.286 4.120 0.000 0.000 0.281 199 V C 0.133 176.248 176.094 0.035 0.000 1.015 199 V CA -0.627 61.681 62.300 0.014 0.000 0.827 199 V CB 1.717 33.515 31.823 -0.041 0.000 1.018 199 V HN 0.267 nan 8.190 nan 0.000 0.432 200 V N 4.054 123.983 119.914 0.024 0.000 2.398 200 V HA 0.483 4.603 4.120 0.000 0.000 0.286 200 V C -0.104 175.977 176.094 -0.021 0.000 1.026 200 V CA -0.311 61.979 62.300 -0.017 0.000 0.868 200 V CB 1.520 33.328 31.823 -0.025 0.000 0.982 200 V HN 0.950 nan 8.190 nan 0.000 0.443 201 c N 3.243 121.816 118.600 -0.045 0.000 2.441 201 c HA 0.762 5.333 4.570 0.000 0.000 0.318 201 c C 1.073 175.135 174.090 -0.047 0.000 1.222 201 c CA -0.218 56.082 56.329 -0.047 0.000 1.474 201 c CB 0.356 42.820 42.510 -0.076 0.000 2.125 201 c HN 1.298 nan 8.230 nan 0.000 0.479 202 S N 1.016 116.696 115.700 -0.033 0.000 3.581 202 S HA 0.164 4.634 4.470 0.000 0.000 0.354 202 S C 1.456 176.036 174.600 -0.034 0.000 1.059 202 S CA 1.506 59.688 58.200 -0.029 0.000 1.060 202 S CB -1.654 nan 63.200 nan 0.000 0.908 202 S HN 2.931 nan 8.310 nan 0.000 0.475 203 G N -1.398 107.378 108.800 -0.040 0.000 2.155 203 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 203 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 203 G C 0.128 174.969 174.900 -0.098 0.000 0.983 203 G CA 1.166 46.229 45.100 -0.061 0.000 0.676 203 G HN 1.026 nan 8.290 nan 0.000 0.528 210 Q N 2.404 122.230 119.800 0.043 0.000 2.396 210 Q HA 0.501 4.841 4.340 0.000 0.000 0.220 210 Q C 0.591 176.766 176.000 0.290 0.000 0.900 210 Q CA 0.844 56.695 55.803 0.081 0.000 0.925 210 Q CB 1.730 30.434 28.738 -0.058 0.000 1.065 210 Q HN 0.776 nan 8.270 nan 0.000 0.535 211 G N 0.093 109.084 108.800 0.318 0.000 2.695 211 G HA2 0.672 4.632 3.960 0.000 0.000 0.290 211 G HA3 0.672 4.632 3.960 0.000 0.000 0.290 211 G C -1.386 173.642 174.900 0.213 0.000 1.410 211 G CA -0.587 44.746 45.100 0.388 0.000 0.844 211 G HN 0.015 nan 8.290 nan 0.000 0.478 212 I N 0.819 121.504 120.570 0.191 0.000 2.466 212 I HA 0.247 4.417 4.170 0.000 0.000 0.289 212 I C 0.026 176.273 176.117 0.216 0.000 1.026 212 I CA -1.031 60.369 61.300 0.165 0.000 1.078 212 I CB 2.268 40.325 38.000 0.095 0.000 1.249 212 I HN 0.141 nan 8.210 nan 0.000 0.429 213 V N 5.158 125.227 119.914 0.259 0.000 2.557 213 V HA -0.049 4.071 4.120 0.000 0.000 0.301 213 V C 0.850 176.972 176.094 0.046 0.000 1.026 213 V CA 0.864 63.265 62.300 0.168 0.000 1.137 213 V CB 0.800 32.736 31.823 0.190 0.000 0.917 213 V HN 0.989 nan 8.190 nan 0.000 0.484 214 S N 4.863 120.484 115.700 -0.133 0.000 3.526 214 S HA 0.350 4.820 4.470 0.000 0.000 0.222 214 S C -0.052 174.622 174.600 0.124 0.000 1.001 214 S CA 0.053 58.316 58.200 0.105 0.000 0.831 214 S CB 0.561 63.839 63.200 0.131 0.000 0.941 214 S HN 0.883 nan 8.310 nan 0.000 0.585 215 W N 0.244 121.367 121.300 -0.295 0.000 2.940 215 W HA 0.669 5.330 4.660 0.000 0.000 0.394 215 W C -0.338 175.995 176.519 -0.310 0.000 1.155 215 W CA -0.428 56.752 57.345 -0.276 0.000 1.165 215 W CB 0.324 29.626 29.460 -0.264 0.000 1.492 215 W HN 0.649 nan 8.180 nan 0.000 0.593 216 G N -0.804 108.012 108.800 0.027 0.000 2.342 216 G HA2 0.558 4.518 3.960 0.000 0.000 0.297 216 G HA3 0.558 4.518 3.960 0.000 0.000 0.297 216 G C -1.686 173.336 174.900 0.203 0.000 1.313 216 G CA -0.021 44.990 45.100 -0.148 0.000 0.830 216 G HN 1.009 nan 8.290 nan 0.000 0.506 220 c N 1.038 119.671 118.600 0.054 0.000 3.290 220 c HA 0.799 5.369 4.570 0.000 0.000 0.206 220 c C -0.432 173.686 174.090 0.046 0.000 1.639 220 c CA -0.662 55.697 56.329 0.049 0.000 1.408 220 c CB -1.071 41.463 42.510 0.041 0.000 2.197 220 c HN 0.585 nan 8.230 nan 0.000 0.508 221 Q N -0.073 119.755 119.800 0.047 0.000 2.896 221 Q HA 0.278 4.618 4.340 0.000 0.000 0.241 221 Q C -0.630 175.388 176.000 0.030 0.000 0.999 221 Q CA -0.280 55.543 55.803 0.034 0.000 0.912 221 Q CB 0.655 29.413 28.738 0.033 0.000 2.012 221 Q HN 0.484 nan 8.270 nan 0.000 0.489 222 K N 1.251 121.662 120.400 0.019 0.000 2.448 222 K HA 0.301 4.622 4.320 0.000 0.000 0.278 222 K C 0.663 177.260 176.600 -0.005 0.000 1.009 222 K CA 0.685 56.981 56.287 0.016 0.000 0.995 222 K CB -0.323 32.183 32.500 0.010 0.000 0.917 222 K HN 0.667 nan 8.250 nan 0.000 0.481 223 N N -1.076 117.619 118.700 -0.008 0.000 2.828 223 N HA -0.142 4.599 4.740 0.000 0.000 0.248 223 N C -0.966 174.477 175.510 -0.112 0.000 1.044 223 N CA 1.637 54.657 53.050 -0.049 0.000 0.851 223 N CB -1.228 37.224 38.487 -0.058 0.000 1.136 223 N HN 0.563 nan 8.380 nan 0.000 0.572 224 K N 0.053 120.412 120.400 -0.067 0.000 2.753 224 K HA 0.324 4.644 4.320 0.000 0.000 0.185 224 K C -2.327 174.307 176.600 0.057 0.000 1.071 224 K CA -1.017 55.217 56.287 -0.088 0.000 0.999 224 K CB 2.546 35.027 32.500 -0.033 0.000 1.244 224 K HN 0.192 nan 8.250 nan 0.000 0.594 225 P HA 0.243 nan 4.420 nan 0.000 0.274 225 P C 0.454 177.798 177.300 0.074 0.000 1.256 225 P CA -0.084 63.077 63.100 0.101 0.000 0.795 225 P CB 0.771 32.526 31.700 0.090 0.000 1.038 226 G N -0.198 108.611 108.800 0.016 0.000 2.527 226 G HA2 0.419 4.379 3.960 0.000 0.000 0.248 226 G HA3 0.419 4.379 3.960 0.000 0.000 0.248 226 G C -0.589 173.988 174.900 -0.539 0.000 1.231 226 G CA -0.414 44.527 45.100 -0.264 0.000 0.838 226 G HN 0.345 nan 8.290 nan 0.000 0.570 227 V N 1.422 120.697 119.914 -1.066 0.000 2.483 227 V HA 0.484 4.604 4.120 0.000 0.000 0.295 227 V C -0.939 174.390 176.094 -1.274 0.000 1.035 227 V CA -0.592 61.010 62.300 -1.163 0.000 0.896 227 V CB 0.925 31.618 31.823 -1.885 0.000 0.986 227 V HN 0.629 nan 8.190 nan 0.000 0.447 228 Y N 0.617 120.508 120.300 -0.683 0.000 2.499 228 Y HA 0.490 5.040 4.550 0.001 0.000 0.347 228 Y C 0.715 176.314 175.900 -0.503 0.000 0.987 228 Y CA -0.889 56.807 58.100 -0.674 0.000 1.044 228 Y CB 1.907 39.669 38.460 -1.164 0.000 1.245 228 Y HN 0.518 nan 8.280 nan 0.000 0.461 229 T N 2.499 117.017 114.554 -0.060 0.000 2.834 229 T HA 0.077 4.427 4.350 0.000 0.000 0.298 229 T C 0.027 174.871 174.700 0.240 0.000 0.966 229 T CA -0.527 61.627 62.100 0.091 0.000 1.141 229 T CB 0.149 69.058 68.868 0.067 0.000 0.905 229 T HN 0.377 nan 8.240 nan 0.000 0.535 230 K N 4.075 124.706 120.400 0.385 0.000 2.171 230 K HA 0.183 4.503 4.320 0.000 0.000 0.274 230 K C 1.104 177.959 176.600 0.426 0.000 1.110 230 K CA -0.317 56.273 56.287 0.504 0.000 0.952 230 K CB -0.172 32.564 32.500 0.392 0.000 1.309 230 K HN 0.389 nan 8.250 nan 0.000 0.414 231 V N 3.223 123.371 119.914 0.389 0.000 2.380 231 V HA -0.370 3.750 4.120 0.000 0.000 0.251 231 V C 2.335 178.590 176.094 0.268 0.000 1.063 231 V CA 1.981 64.491 62.300 0.350 0.000 1.055 231 V CB -1.025 30.941 31.823 0.237 0.000 0.657 231 V HN 1.003 nan 8.190 nan 0.000 0.455 232 c N 0.277 118.970 118.600 0.155 0.000 2.409 232 c HA -0.084 4.486 4.570 0.000 0.000 0.288 232 c C 2.146 176.250 174.090 0.023 0.000 1.395 232 c CA 0.729 57.099 56.329 0.070 0.000 1.792 232 c CB -1.704 40.816 42.510 0.016 0.000 1.847 232 c HN 0.573 nan 8.230 nan 0.000 0.534 233 N N -0.376 118.302 118.700 -0.036 0.000 2.398 233 N HA 0.106 4.847 4.740 0.000 0.000 0.188 233 N C 0.548 175.796 175.510 -0.437 0.000 1.122 233 N CA 0.742 53.629 53.050 -0.272 0.000 0.866 233 N CB -0.262 37.946 38.487 -0.464 0.000 0.970 233 N HN 0.765 nan 8.380 nan 0.000 0.462 234 Y N -1.453 118.914 120.300 0.110 0.000 2.527 234 Y HA 0.265 4.815 4.550 0.000 0.000 0.247 234 Y C 1.763 177.813 175.900 0.249 0.000 1.138 234 Y CA -0.273 57.947 58.100 0.200 0.000 1.228 234 Y CB 0.213 38.802 38.460 0.215 0.000 1.252 234 Y HN -0.213 nan 8.280 nan 0.000 0.531 235 V N 0.213 120.272 119.914 0.243 0.000 2.282 235 V HA -0.356 3.764 4.120 0.000 0.000 0.249 235 V C 2.375 178.549 176.094 0.134 0.000 1.057 235 V CA 2.638 65.036 62.300 0.163 0.000 1.032 235 V CB -0.921 30.955 31.823 0.089 0.000 0.645 235 V HN 0.597 nan 8.190 nan 0.000 0.447 236 S N -1.182 114.597 115.700 0.132 0.000 2.383 236 S HA -0.276 4.194 4.470 0.000 0.000 0.227 236 S C 1.699 176.381 174.600 0.138 0.000 1.026 236 S CA 1.424 59.683 58.200 0.098 0.000 0.981 236 S CB -0.865 62.385 63.200 0.082 0.000 0.818 236 S HN 0.736 nan 8.310 nan 0.000 0.472 237 W N 2.269 123.609 121.300 0.066 0.000 2.358 237 W HA 0.069 4.730 4.660 0.000 0.000 0.303 237 W C 1.730 178.264 176.519 0.025 0.000 1.208 237 W CA 1.123 58.514 57.345 0.076 0.000 1.274 237 W CB -0.388 29.195 29.460 0.205 0.000 1.138 237 W HN 0.252 nan 8.180 nan 0.000 0.515 238 I N 0.912 121.537 120.570 0.091 0.000 2.142 238 I HA -0.355 3.815 4.170 0.000 0.000 0.240 238 I C 2.496 178.404 176.117 -0.349 0.000 1.078 238 I CA 1.828 62.997 61.300 -0.218 0.000 1.343 238 I CB -0.691 37.336 38.000 0.044 0.000 1.046 238 I HN -0.088 nan 8.210 nan 0.000 0.405 239 K N 0.091 120.378 120.400 -0.188 0.000 2.032 239 K HA -0.284 4.036 4.320 0.000 0.000 0.209 239 K C 2.200 178.648 176.600 -0.254 0.000 1.048 239 K CA 1.733 57.900 56.287 -0.199 0.000 0.927 239 K CB -0.213 32.227 32.500 -0.099 0.000 0.712 239 K HN 0.164 nan 8.250 nan 0.000 0.441 240 Q N 0.523 120.184 119.800 -0.233 0.000 2.083 240 Q HA -0.083 4.257 4.340 0.000 0.000 0.198 240 Q C 1.845 177.642 176.000 -0.339 0.000 0.969 240 Q CA 1.949 57.618 55.803 -0.223 0.000 0.838 240 Q CB -0.279 28.374 28.738 -0.141 0.000 0.900 240 Q HN 0.182 nan 8.270 nan 0.000 0.436 241 T N 1.140 115.366 114.554 -0.547 0.000 2.746 241 T HA -0.103 4.247 4.350 0.000 0.000 0.267 241 T C 1.529 175.830 174.700 -0.665 0.000 1.039 241 T CA 1.267 62.973 62.100 -0.658 0.000 1.142 241 T CB -0.159 68.030 68.868 -1.130 0.000 0.866 241 T HN 0.196 nan 8.240 nan 0.000 0.444 242 I N 1.742 121.805 120.570 -0.844 0.000 2.226 242 I HA -0.080 4.090 4.170 0.000 0.000 0.245 242 I C 2.831 178.611 176.117 -0.562 0.000 1.100 242 I CA 0.909 61.498 61.300 -1.184 0.000 1.374 242 I CB -1.662 35.687 38.000 -1.085 0.000 1.057 242 I HN 0.186 nan 8.210 nan 0.000 0.413 243 A N 0.501 123.110 122.820 -0.352 0.000 2.014 243 A HA -0.079 4.241 4.320 0.000 0.000 0.218 243 A C 1.983 179.508 177.584 -0.098 0.000 1.163 243 A CA 1.435 53.370 52.037 -0.170 0.000 0.652 243 A CB -0.545 18.371 19.000 -0.140 0.000 0.808 243 A HN 0.524 nan 8.150 nan 0.000 0.449 244 S N -0.605 115.021 115.700 -0.123 0.000 2.537 244 S HA 0.354 4.824 4.470 0.000 0.000 0.246 244 S C 0.057 174.653 174.600 -0.007 0.000 1.036 244 S CA -0.782 57.384 58.200 -0.058 0.000 1.041 244 S CB -0.242 62.916 63.200 -0.070 0.000 0.799 244 S HN 0.457 nan 8.310 nan 0.000 0.456 245 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 53.164 53.050 0.190 0.000 0.885 245 N CB 0.000 38.668 38.487 0.302 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667