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 1tx7_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 0.000 176.101 176.117 -0.026 0.000 1.063 16 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 16 I CB 0.000 37.960 38.000 -0.066 0.000 1.214 17 V N 4.112 124.026 119.914 0.000 0.000 2.427 17 V HA 0.704 4.823 4.120 -0.002 0.000 0.286 17 V C 1.137 177.239 176.094 0.014 0.000 1.034 17 V CA 0.477 62.776 62.300 -0.001 0.000 0.893 17 V CB 1.339 33.167 31.823 0.009 0.000 0.982 17 V HN 1.135 nan 8.190 nan 0.000 0.452 18 G N 3.461 112.264 108.800 0.005 0.000 2.160 18 G HA2 -0.136 3.822 3.960 -0.002 0.000 0.251 18 G HA3 -0.136 3.822 3.960 -0.002 0.000 0.251 18 G C 0.436 175.357 174.900 0.036 0.000 1.008 18 G CA 0.293 45.399 45.100 0.009 0.000 0.724 18 G HN 1.305 nan 8.290 nan 0.000 0.514 19 G N -0.771 108.048 108.800 0.032 0.000 2.890 19 G HA2 0.891 4.850 3.960 -0.002 0.000 0.189 19 G HA3 0.891 4.850 3.960 -0.002 0.000 0.189 19 G C -0.368 174.606 174.900 0.125 0.000 1.342 19 G CA -0.353 44.786 45.100 0.066 0.000 1.026 19 G HN 1.252 nan 8.290 nan 0.000 0.579 20 Y N -2.812 117.472 120.300 -0.026 0.000 2.609 20 Y HA 0.693 5.242 4.550 -0.002 0.000 0.342 20 Y C -0.160 175.716 175.900 -0.040 0.000 1.058 20 Y CA -1.459 56.624 58.100 -0.027 0.000 1.055 20 Y CB 0.610 39.057 38.460 -0.022 0.000 1.292 20 Y HN 0.376 nan 8.280 nan 0.000 0.476 21 T N 1.818 116.390 114.554 0.030 0.000 2.784 21 T HA 0.069 4.418 4.350 -0.002 0.000 0.291 21 T C 0.887 175.565 174.700 -0.036 0.000 0.942 21 T CA -0.188 61.885 62.100 -0.045 0.000 1.161 21 T CB 0.014 68.894 68.868 0.020 0.000 0.885 21 T HN 0.919 nan 8.240 nan 0.000 0.534 22 c N 2.781 121.268 118.600 -0.188 0.000 2.413 22 c HA 0.294 4.863 4.570 -0.002 0.000 0.276 22 c C 1.707 175.798 174.090 0.001 0.000 1.236 22 c CA 0.485 56.734 56.329 -0.133 0.000 1.735 22 c CB -1.657 40.722 42.510 -0.218 0.000 2.031 22 c HN 1.236 nan 8.230 nan 0.000 0.474 23 G N -0.878 107.910 108.800 -0.019 0.000 2.841 23 G HA2 0.441 4.400 3.960 -0.002 0.000 0.684 23 G HA3 0.441 4.400 3.960 -0.002 0.000 0.684 23 G C -0.543 174.350 174.900 -0.012 0.000 1.273 23 G CA -0.472 44.631 45.100 0.006 0.000 0.811 23 G HN 1.029 nan 8.290 nan 0.000 0.631 24 A N 2.249 125.073 122.820 0.006 0.000 2.548 24 A HA 0.495 4.814 4.320 -0.002 0.000 0.247 24 A C 1.469 179.053 177.584 -0.001 0.000 1.067 24 A CA 1.055 53.099 52.037 0.012 0.000 0.757 24 A CB -0.191 18.825 19.000 0.027 0.000 0.996 24 A HN 2.007 nan 8.150 nan 0.000 0.504 25 N N 1.038 119.733 118.700 -0.008 0.000 2.714 25 N HA -0.198 4.541 4.740 -0.002 0.000 0.250 25 N C 0.862 176.344 175.510 -0.047 0.000 1.117 25 N CA 1.606 54.642 53.050 -0.023 0.000 0.719 25 N CB -1.853 36.632 38.487 -0.002 0.000 1.081 25 N HN 1.077 nan 8.380 nan 0.000 0.557 26 T N -3.973 110.544 114.554 -0.062 0.000 3.100 26 T HA 0.214 4.563 4.350 -0.002 0.000 0.253 26 T C 0.805 175.438 174.700 -0.111 0.000 1.118 26 T CA 0.408 62.475 62.100 -0.055 0.000 1.058 26 T CB 0.366 69.221 68.868 -0.022 0.000 0.953 26 T HN 0.044 nan 8.240 nan 0.000 0.515 27 V N 3.577 123.360 119.914 -0.217 0.000 2.260 27 V HA 0.307 4.426 4.120 -0.002 0.000 0.263 27 V C -1.593 174.170 176.094 -0.551 0.000 1.036 27 V CA -1.719 60.298 62.300 -0.472 0.000 0.874 27 V CB 0.997 32.535 31.823 -0.475 0.000 1.116 27 V HN 0.174 nan 8.190 nan 0.000 0.454 28 P HA -0.145 nan 4.420 nan 0.000 0.225 28 P C 0.948 178.161 177.300 -0.145 0.000 1.148 28 P CA 1.264 64.252 63.100 -0.187 0.000 0.779 28 P CB 0.034 31.711 31.700 -0.038 0.000 0.780 29 Y N -1.512 118.813 120.300 0.042 0.000 2.457 29 Y HA 0.431 4.980 4.550 -0.002 0.000 0.263 29 Y C 1.055 176.994 175.900 0.064 0.000 1.164 29 Y CA -1.332 56.799 58.100 0.053 0.000 1.274 29 Y CB -1.325 37.162 38.460 0.045 0.000 1.097 29 Y HN -0.137 nan 8.280 nan 0.000 0.523 30 Q N 2.708 122.385 119.800 -0.206 0.000 2.304 30 Q HA 0.433 4.772 4.340 -0.002 0.000 0.260 30 Q C -0.517 175.571 176.000 0.147 0.000 0.965 30 Q CA -0.482 55.312 55.803 -0.016 0.000 0.898 30 Q CB 1.375 29.993 28.738 -0.200 0.000 1.196 30 Q HN 0.355 nan 8.270 nan 0.000 0.402 31 V N 1.405 121.450 119.914 0.218 0.000 2.960 31 V HA 0.852 4.971 4.120 -0.002 0.000 0.315 31 V C -0.918 175.354 176.094 0.298 0.000 1.087 31 V CA -0.503 61.933 62.300 0.227 0.000 0.982 31 V CB 2.133 34.033 31.823 0.128 0.000 1.039 31 V HN 0.788 nan 8.190 nan 0.000 0.437 32 S N 3.739 119.529 115.700 0.150 0.000 2.472 32 S HA 0.691 5.160 4.470 -0.002 0.000 0.303 32 S C -0.762 173.755 174.600 -0.138 0.000 1.099 32 S CA -0.790 57.444 58.200 0.057 0.000 1.077 32 S CB 0.845 63.897 63.200 -0.246 0.000 1.031 32 S HN 0.838 nan 8.310 nan 0.000 0.487 33 L N 4.676 125.674 121.223 -0.375 0.000 2.264 33 L HA 0.479 4.818 4.340 -0.002 0.000 0.289 33 L C 0.336 176.825 176.870 -0.634 0.000 1.044 33 L CA -0.573 53.930 54.840 -0.561 0.000 0.807 33 L CB 1.044 42.519 42.059 -0.972 0.000 1.192 33 L HN 0.752 nan 8.230 nan 0.000 0.425 38 G N 0.573 109.152 108.800 -0.368 0.000 2.238 38 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.217 38 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.217 38 G C -0.223 174.645 174.900 -0.054 0.000 0.996 38 G CA 0.581 45.573 45.100 -0.179 0.000 0.632 38 G HN 1.836 nan 8.290 nan 0.000 0.503 39 Y N -1.956 118.323 120.300 -0.036 0.000 2.677 39 Y HA 0.726 5.275 4.550 -0.002 0.000 0.334 39 Y C -0.381 175.530 175.900 0.018 0.000 1.196 39 Y CA -1.432 56.650 58.100 -0.029 0.000 1.059 39 Y CB 0.176 38.619 38.460 -0.028 0.000 1.315 39 Y HN 0.405 nan 8.280 nan 0.000 0.455 40 H N 2.183 121.260 119.070 0.011 0.000 2.929 40 H HA 0.280 4.835 4.556 -0.002 0.000 0.317 40 H C -0.092 175.322 175.328 0.143 0.000 1.031 40 H CA 0.249 56.247 56.048 -0.084 0.000 1.466 40 H CB 0.550 30.206 29.762 -0.176 0.000 1.482 40 H HN 0.679 nan 8.280 nan 0.000 0.561 41 F N 1.267 120.867 119.950 -0.583 0.000 2.831 41 F HA 0.450 4.976 4.527 -0.002 0.000 0.334 41 F C -0.577 175.004 175.800 -0.365 0.000 1.071 41 F CA -0.658 57.165 58.000 -0.295 0.000 1.172 41 F CB 0.055 39.004 39.000 -0.085 0.000 1.054 41 F HN 0.496 nan 8.300 nan 0.000 0.572 42 c N 0.358 118.258 118.600 -1.166 0.000 3.292 42 c HA 0.716 5.285 4.570 -0.002 0.000 0.338 42 c C 0.566 174.431 174.090 -0.375 0.000 1.323 42 c CA -0.540 55.445 56.329 -0.573 0.000 1.232 42 c CB 1.136 43.321 42.510 -0.542 0.000 1.517 42 c HN 0.707 nan 8.230 nan 0.000 0.470 43 G N -0.110 108.681 108.800 -0.015 0.000 2.613 43 G HA2 0.843 4.802 3.960 -0.002 0.000 0.303 43 G HA3 0.843 4.802 3.960 -0.002 0.000 0.303 43 G C -0.239 174.687 174.900 0.043 0.000 1.312 43 G CA 0.189 45.380 45.100 0.152 0.000 1.036 43 G HN 1.548 nan 8.290 nan 0.000 0.513 44 G N -1.953 106.912 108.800 0.109 0.000 2.506 44 G HA2 0.528 4.486 3.960 -0.002 0.000 0.292 44 G HA3 0.528 4.486 3.960 -0.002 0.000 0.292 44 G C -1.398 173.593 174.900 0.152 0.000 1.425 44 G CA -0.277 44.879 45.100 0.093 0.000 0.788 44 G HN 0.941 nan 8.290 nan 0.000 0.490 45 S N -0.739 115.055 115.700 0.156 0.000 2.538 45 S HA 0.550 5.018 4.470 -0.002 0.000 0.288 45 S C -0.930 173.779 174.600 0.181 0.000 1.108 45 S CA -0.520 57.806 58.200 0.211 0.000 0.971 45 S CB 1.812 65.117 63.200 0.174 0.000 1.041 45 S HN 0.776 nan 8.310 nan 0.000 0.483 46 L N 4.565 125.915 121.223 0.211 0.000 2.315 46 L HA 0.453 4.792 4.340 -0.002 0.000 0.283 46 L C 0.631 177.593 176.870 0.154 0.000 1.089 46 L CA 0.141 55.086 54.840 0.174 0.000 0.833 46 L CB 0.133 42.292 42.059 0.168 0.000 1.170 46 L HN 0.824 nan 8.230 nan 0.000 0.442 47 I N 1.031 121.686 120.570 0.143 0.000 3.941 47 I HA 0.411 4.580 4.170 -0.002 0.000 0.321 47 I C -0.100 176.079 176.117 0.104 0.000 1.284 47 I CA -0.143 61.219 61.300 0.102 0.000 1.226 47 I CB -0.100 37.943 38.000 0.072 0.000 1.045 47 I HN 0.684 nan 8.210 nan 0.000 0.420 48 N N -0.254 118.533 118.700 0.146 0.000 3.339 48 N HA 0.075 4.814 4.740 -0.002 0.000 0.275 48 N C 0.379 175.972 175.510 0.138 0.000 1.514 48 N CA -0.069 53.062 53.050 0.135 0.000 0.879 48 N CB 0.473 39.047 38.487 0.144 0.000 1.557 48 N HN -0.099 nan 8.380 nan 0.000 0.524 49 S N -1.640 114.126 115.700 0.109 0.000 2.474 49 S HA -0.103 4.366 4.470 -0.002 0.000 0.235 49 S C 0.573 175.200 174.600 0.046 0.000 0.997 49 S CA 1.001 59.245 58.200 0.073 0.000 0.949 49 S CB -0.471 62.760 63.200 0.052 0.000 0.766 49 S HN 0.598 nan 8.310 nan 0.000 0.517 50 Q N -1.150 118.688 119.800 0.064 0.000 2.140 50 Q HA 0.271 4.610 4.340 -0.002 0.000 0.227 50 Q C -1.316 174.514 176.000 -0.285 0.000 0.798 50 Q CA -0.189 55.547 55.803 -0.110 0.000 0.987 50 Q CB 0.713 29.347 28.738 -0.173 0.000 1.161 50 Q HN 0.623 nan 8.270 nan 0.000 0.480 51 W N 0.309 121.613 121.300 0.008 0.000 2.915 51 W HA 0.538 5.198 4.660 -0.001 0.000 0.337 51 W C -0.743 175.788 176.519 0.019 0.000 1.102 51 W CA -0.627 56.720 57.345 0.003 0.000 1.224 51 W CB 1.529 30.979 29.460 -0.016 0.000 1.416 51 W HN -0.356 nan 8.180 nan 0.000 0.503 52 V N 3.399 123.485 119.914 0.288 0.000 2.680 52 V HA 0.577 4.696 4.120 -0.002 0.000 0.309 52 V C -0.571 175.642 176.094 0.199 0.000 1.052 52 V CA -1.086 61.330 62.300 0.193 0.000 0.908 52 V CB 1.845 33.741 31.823 0.121 0.000 1.001 52 V HN 0.293 nan 8.190 nan 0.000 0.431 53 V N 3.222 123.227 119.914 0.153 0.000 2.483 53 V HA 0.783 4.902 4.120 -0.002 0.000 0.295 53 V C 0.141 176.297 176.094 0.103 0.000 1.035 53 V CA -0.034 62.347 62.300 0.135 0.000 0.896 53 V CB 1.539 33.434 31.823 0.120 0.000 0.986 53 V HN 0.937 nan 8.190 nan 0.000 0.447 54 S N 2.166 117.915 115.700 0.081 0.000 2.998 54 S HA 0.881 5.350 4.470 -0.002 0.000 0.321 54 S C -0.648 173.948 174.600 -0.007 0.000 1.171 54 S CA 0.090 58.308 58.200 0.030 0.000 0.882 54 S CB 1.671 64.870 63.200 -0.001 0.000 1.301 54 S HN 1.190 nan 8.310 nan 0.000 0.629 55 A N 0.578 123.348 122.820 -0.083 0.000 2.301 55 A HA 0.746 5.065 4.320 -0.002 0.000 0.312 55 A C 1.083 178.553 177.584 -0.190 0.000 1.182 55 A CA 0.132 52.084 52.037 -0.141 0.000 0.826 55 A CB 0.539 19.370 19.000 -0.282 0.000 1.134 55 A HN 1.282 nan 8.150 nan 0.000 0.501 56 A N 1.354 124.012 122.820 -0.270 0.000 1.978 56 A HA -0.174 4.145 4.320 -0.002 0.000 0.220 56 A C 1.737 179.094 177.584 -0.379 0.000 1.170 56 A CA 1.791 53.545 52.037 -0.470 0.000 0.636 56 A CB -0.994 17.319 19.000 -1.146 0.000 0.810 56 A HN 1.099 nan 8.150 nan 0.000 0.448 57 H N -2.255 116.662 119.070 -0.255 0.000 2.567 57 H HA -0.014 4.541 4.556 -0.002 0.000 0.276 57 H C 1.295 176.682 175.328 0.099 0.000 1.016 57 H CA 1.202 57.261 56.048 0.017 0.000 1.186 57 H CB -0.565 29.275 29.762 0.130 0.000 1.351 57 H HN 0.403 nan 8.280 nan 0.000 0.605 58 c N 0.931 119.453 118.600 -0.130 0.000 2.697 58 c HA 0.076 4.645 4.570 -0.002 0.000 0.267 58 c C 0.885 175.085 174.090 0.183 0.000 1.278 58 c CA -0.643 55.711 56.329 0.041 0.000 1.708 58 c CB -1.929 40.542 42.510 -0.065 0.000 1.860 58 c HN 0.603 nan 8.230 nan 0.000 0.589 59 Y N 4.042 124.359 120.300 0.029 0.000 2.712 59 Y HA 0.316 4.865 4.550 -0.002 0.000 0.333 59 Y C 0.425 176.322 175.900 -0.006 0.000 1.225 59 Y CA 0.627 58.744 58.100 0.028 0.000 1.499 59 Y CB 0.100 38.558 38.460 -0.004 0.000 1.288 59 Y HN 0.481 nan 8.280 nan 0.000 0.575 60 K N 2.497 122.178 120.400 -1.200 0.000 2.642 60 K HA 0.564 4.883 4.320 -0.002 0.000 0.290 60 K C -1.583 174.484 176.600 -0.887 0.000 1.006 60 K CA -0.747 54.916 56.287 -1.039 0.000 0.869 60 K CB 0.742 32.830 32.500 -0.688 0.000 1.499 60 K HN 0.578 nan 8.250 nan 0.000 0.403 61 S N -0.507 114.875 115.700 -0.531 0.000 2.616 61 S HA 0.648 5.116 4.470 -0.002 0.000 0.277 61 S C 0.826 175.299 174.600 -0.211 0.000 1.234 61 S CA -0.010 58.033 58.200 -0.261 0.000 1.028 61 S CB 0.976 64.107 63.200 -0.115 0.000 0.988 61 S HN 1.651 nan 8.310 nan 0.000 0.522 62 G N 0.855 109.573 108.800 -0.136 0.000 2.204 62 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.244 62 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.244 62 G C -0.213 174.615 174.900 -0.120 0.000 1.062 62 G CA -0.170 44.856 45.100 -0.122 0.000 0.798 62 G HN 0.776 nan 8.290 nan 0.000 0.496 63 I N 0.369 120.889 120.570 -0.084 0.000 2.395 63 I HA 0.361 4.530 4.170 -0.002 0.000 0.289 63 I C 0.783 176.874 176.117 -0.043 0.000 1.023 63 I CA -0.267 61.022 61.300 -0.018 0.000 1.350 63 I CB 1.474 39.495 38.000 0.034 0.000 1.409 63 I HN 0.454 nan 8.210 nan 0.000 0.507 64 Q N 6.494 126.257 119.800 -0.061 0.000 3.018 64 Q HA 0.661 5.000 4.340 -0.002 0.000 0.209 64 Q C -1.076 174.868 176.000 -0.092 0.000 1.036 64 Q CA -0.808 54.946 55.803 -0.082 0.000 0.886 64 Q CB 1.710 30.372 28.738 -0.126 0.000 2.058 64 Q HN 0.564 nan 8.270 nan 0.000 0.452 65 R N 0.407 120.892 120.500 -0.025 0.000 2.725 65 R HA 0.301 4.640 4.340 -0.002 0.000 0.276 65 R C -1.655 174.723 176.300 0.130 0.000 1.189 65 R CA -0.464 55.683 56.100 0.078 0.000 1.083 65 R CB 0.794 31.011 30.300 -0.137 0.000 1.262 65 R HN 0.346 nan 8.270 nan 0.000 0.415 70 E N 0.588 120.901 120.200 0.189 0.000 2.313 70 E HA 0.358 4.707 4.350 -0.002 0.000 0.276 70 E C 0.107 176.912 176.600 0.342 0.000 1.031 70 E CA -0.145 56.391 56.400 0.225 0.000 0.857 70 E CB 2.550 32.323 29.700 0.121 0.000 1.040 70 E HN 0.240 nan 8.360 nan 0.000 0.408 71 D N 1.910 122.469 120.400 0.264 0.000 3.061 71 D HA -0.047 4.592 4.640 -0.002 0.000 0.243 71 D C -0.046 176.461 176.300 0.345 0.000 1.572 71 D CA -0.044 54.126 54.000 0.284 0.000 1.269 71 D CB 0.168 41.050 40.800 0.137 0.000 1.023 71 D HN 0.351 nan 8.370 nan 0.000 0.280 72 N N 0.476 119.284 118.700 0.180 0.000 2.399 72 N HA 0.113 4.851 4.740 -0.002 0.000 0.259 72 N C 1.320 176.841 175.510 0.018 0.000 1.160 72 N CA -0.046 53.077 53.050 0.122 0.000 0.946 72 N CB 0.380 38.914 38.487 0.079 0.000 1.156 72 N HN 0.311 nan 8.380 nan 0.000 0.489 73 I N 0.409 120.898 120.570 -0.135 0.000 3.176 73 I HA 0.018 4.187 4.170 -0.002 0.000 0.275 73 I C 0.521 176.549 176.117 -0.148 0.000 1.298 73 I CA 0.645 61.765 61.300 -0.301 0.000 1.445 73 I CB -0.117 37.474 38.000 -0.683 0.000 1.075 73 I HN 0.424 nan 8.210 nan 0.000 0.482 74 N N 0.696 119.357 118.700 -0.065 0.000 2.205 74 N HA 0.256 4.995 4.740 -0.002 0.000 0.201 74 N C -0.295 175.218 175.510 0.005 0.000 1.128 74 N CA 0.275 53.307 53.050 -0.029 0.000 0.867 74 N CB 1.519 39.999 38.487 -0.012 0.000 0.996 74 N HN 0.189 nan 8.380 nan 0.000 0.503 75 V N 0.861 120.787 119.914 0.020 0.000 2.789 75 V HA 0.367 4.486 4.120 -0.002 0.000 0.311 75 V C -0.063 176.063 176.094 0.054 0.000 1.073 75 V CA -0.900 61.421 62.300 0.035 0.000 0.921 75 V CB 2.819 34.661 31.823 0.032 0.000 1.009 75 V HN -0.319 nan 8.190 nan 0.000 0.426 76 V N 3.630 123.576 119.914 0.054 0.000 2.385 76 V HA 0.276 4.395 4.120 -0.002 0.000 0.269 76 V C 0.822 176.929 176.094 0.022 0.000 1.043 76 V CA 0.131 62.461 62.300 0.050 0.000 0.906 76 V CB 1.028 32.872 31.823 0.035 0.000 0.995 76 V HN 1.039 nan 8.190 nan 0.000 0.467 77 E N 3.418 123.629 120.200 0.018 0.000 2.473 77 E HA 0.285 4.633 4.350 -0.002 0.000 0.204 77 E C 1.512 178.109 176.600 -0.006 0.000 0.994 77 E CA 0.650 57.058 56.400 0.012 0.000 0.945 77 E CB 0.882 30.599 29.700 0.028 0.000 0.990 77 E HN 1.023 nan 8.360 nan 0.000 0.493 78 G N 1.380 110.162 108.800 -0.029 0.000 2.229 78 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.189 78 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.189 78 G C 0.552 175.422 174.900 -0.051 0.000 1.000 78 G CA -0.182 44.892 45.100 -0.043 0.000 0.663 78 G HN 0.118 nan 8.290 nan 0.000 0.493 79 N N 0.637 119.310 118.700 -0.044 0.000 2.170 79 N HA 0.187 4.926 4.740 -0.002 0.000 0.222 79 N C -0.012 175.463 175.510 -0.058 0.000 1.218 79 N CA 0.112 53.138 53.050 -0.041 0.000 0.889 79 N CB 0.864 39.346 38.487 -0.009 0.000 1.083 79 N HN 0.529 nan 8.380 nan 0.000 0.520 80 E N 1.050 121.180 120.200 -0.117 0.000 2.390 80 E HA 0.197 4.546 4.350 -0.002 0.000 0.261 80 E C -0.155 176.270 176.600 -0.291 0.000 1.076 80 E CA 0.325 56.616 56.400 -0.182 0.000 0.905 80 E CB 0.860 30.343 29.700 -0.361 0.000 0.984 80 E HN 0.044 nan 8.360 nan 0.000 0.427 81 Q N 1.695 121.396 119.800 -0.165 0.000 2.275 81 Q HA 0.369 4.708 4.340 -0.002 0.000 0.266 81 Q C -1.300 174.765 176.000 0.109 0.000 1.002 81 Q CA -0.593 55.142 55.803 -0.113 0.000 0.761 81 Q CB 1.226 29.950 28.738 -0.023 0.000 1.255 81 Q HN 0.356 nan 8.270 nan 0.000 0.446 82 F N 3.255 123.189 119.950 -0.028 0.000 2.411 82 F HA 0.574 5.100 4.527 -0.003 0.000 0.352 82 F C 0.019 175.797 175.800 -0.037 0.000 1.123 82 F CA -1.235 56.743 58.000 -0.037 0.000 1.044 82 F CB 0.771 39.747 39.000 -0.040 0.000 1.135 82 F HN 0.331 nan 8.300 nan 0.000 0.461 83 I N 1.662 122.314 120.570 0.138 0.000 2.533 83 I HA 0.294 4.463 4.170 -0.002 0.000 0.290 83 I C -0.063 176.058 176.117 0.008 0.000 1.056 83 I CA -0.627 60.703 61.300 0.050 0.000 1.057 83 I CB 2.255 40.266 38.000 0.018 0.000 1.240 83 I HN 0.326 nan 8.210 nan 0.000 0.423 84 S N 3.184 118.877 115.700 -0.012 0.000 2.592 84 S HA 0.572 5.041 4.470 -0.002 0.000 0.271 84 S C 0.198 174.766 174.600 -0.054 0.000 1.326 84 S CA -0.589 57.591 58.200 -0.034 0.000 1.024 84 S CB 1.315 64.495 63.200 -0.034 0.000 0.921 84 S HN 0.674 nan 8.310 nan 0.000 0.527 85 A N 1.628 124.414 122.820 -0.057 0.000 2.354 85 A HA 0.443 4.762 4.320 -0.002 0.000 0.269 85 A C 1.117 178.654 177.584 -0.077 0.000 1.109 85 A CA -0.323 51.669 52.037 -0.075 0.000 0.800 85 A CB 0.248 19.218 19.000 -0.050 0.000 1.045 85 A HN 0.886 nan 8.150 nan 0.000 0.489 86 S N 0.764 116.397 115.700 -0.112 0.000 2.492 86 S HA 0.205 4.674 4.470 -0.002 0.000 0.218 86 S C 0.407 174.964 174.600 -0.071 0.000 1.016 86 S CA 0.502 58.647 58.200 -0.092 0.000 0.916 86 S CB -0.269 62.861 63.200 -0.117 0.000 0.791 86 S HN 0.967 nan 8.310 nan 0.000 0.513 87 K N 0.814 121.164 120.400 -0.084 0.000 2.578 87 K HA 0.508 4.827 4.320 -0.002 0.000 0.269 87 K C -1.640 174.984 176.600 0.040 0.000 0.941 87 K CA -0.562 55.718 56.287 -0.011 0.000 0.847 87 K CB 1.460 33.959 32.500 -0.002 0.000 1.397 87 K HN 0.123 nan 8.250 nan 0.000 0.422 88 S N 2.356 118.131 115.700 0.124 0.000 2.542 88 S HA 0.713 5.182 4.470 -0.002 0.000 0.293 88 S C -0.519 174.210 174.600 0.215 0.000 1.089 88 S CA -0.854 57.461 58.200 0.192 0.000 0.961 88 S CB 0.858 64.194 63.200 0.227 0.000 1.062 88 S HN 0.573 nan 8.310 nan 0.000 0.483 89 I N 2.410 123.126 120.570 0.244 0.000 2.439 89 I HA 0.341 4.510 4.170 -0.002 0.000 0.283 89 I C -0.763 175.515 176.117 0.270 0.000 1.023 89 I CA -0.938 60.501 61.300 0.232 0.000 1.100 89 I CB 1.945 40.085 38.000 0.233 0.000 1.238 89 I HN 0.438 nan 8.210 nan 0.000 0.445 90 V N 5.250 125.262 119.914 0.163 0.000 2.649 90 V HA 0.106 4.225 4.120 -0.002 0.000 0.292 90 V C 0.699 176.887 176.094 0.157 0.000 1.055 90 V CA -0.428 61.934 62.300 0.104 0.000 1.023 90 V CB 0.987 32.778 31.823 -0.054 0.000 0.992 90 V HN 0.623 nan 8.190 nan 0.000 0.480 91 H N 7.687 126.724 119.070 -0.055 0.000 3.064 91 H HA -0.006 4.549 4.556 -0.002 0.000 0.329 91 H C -1.397 173.842 175.328 -0.149 0.000 1.020 91 H CA -0.739 55.074 56.048 -0.392 0.000 1.402 91 H CB 1.486 30.871 29.762 -0.629 0.000 1.379 91 H HN 0.421 nan 8.280 nan 0.000 0.594 92 P HA -0.113 nan 4.420 nan 0.000 0.217 92 P C 0.674 177.995 177.300 0.034 0.000 1.148 92 P CA 1.125 64.135 63.100 -0.150 0.000 0.828 92 P CB 0.326 31.910 31.700 -0.194 0.000 0.783 93 S N -1.987 113.865 115.700 0.253 0.000 2.582 93 S HA 0.082 4.551 4.470 -0.002 0.000 0.234 93 S C 0.238 174.931 174.600 0.155 0.000 0.961 93 S CA -0.616 57.705 58.200 0.203 0.000 0.953 93 S CB -0.879 62.435 63.200 0.190 0.000 0.800 93 S HN 0.103 nan 8.310 nan 0.000 0.471 94 Y N 4.018 124.354 120.300 0.060 0.000 2.632 94 Y HA 0.211 4.759 4.550 -0.002 0.000 0.329 94 Y C 0.093 175.980 175.900 -0.023 0.000 1.174 94 Y CA -0.519 57.573 58.100 -0.013 0.000 1.469 94 Y CB 0.126 38.583 38.460 -0.006 0.000 1.242 94 Y HN 0.072 nan 8.280 nan 0.000 0.540 95 N N 3.793 122.112 118.700 -0.634 0.000 2.518 95 N HA 0.070 4.809 4.740 -0.002 0.000 0.254 95 N C 0.267 175.247 175.510 -0.883 0.000 0.979 95 N CA 0.243 52.930 53.050 -0.606 0.000 0.930 95 N CB 1.203 39.512 38.487 -0.297 0.000 1.152 95 N HN 0.737 nan 8.380 nan 0.000 0.505 96 S N 3.011 118.164 115.700 -0.913 0.000 2.474 96 S HA -0.032 4.437 4.470 -0.002 0.000 0.235 96 S C 1.121 175.538 174.600 -0.305 0.000 0.997 96 S CA 0.521 58.370 58.200 -0.584 0.000 0.949 96 S CB 0.032 63.090 63.200 -0.236 0.000 0.766 96 S HN 0.479 nan 8.310 nan 0.000 0.517 97 N N 1.934 120.461 118.700 -0.288 0.000 2.251 97 N HA -0.014 4.725 4.740 -0.002 0.000 0.181 97 N C 1.910 177.259 175.510 -0.268 0.000 1.019 97 N CA 1.970 54.885 53.050 -0.225 0.000 0.862 97 N CB -0.605 37.776 38.487 -0.177 0.000 0.992 97 N HN 0.810 nan 8.380 nan 0.000 0.429 98 T N -1.746 112.640 114.554 -0.280 0.000 3.044 98 T HA 0.261 4.610 4.350 -0.002 0.000 0.250 98 T C 1.011 175.503 174.700 -0.347 0.000 1.081 98 T CA -0.099 61.823 62.100 -0.296 0.000 1.040 98 T CB 0.154 68.903 68.868 -0.198 0.000 0.962 98 T HN 0.163 nan 8.240 nan 0.000 0.506 99 L N 0.061 121.107 121.223 -0.295 0.000 4.429 99 L HA -0.175 4.164 4.340 -0.002 0.000 0.422 99 L C 0.133 177.011 176.870 0.013 0.000 1.149 99 L CA 0.211 54.972 54.840 -0.131 0.000 0.972 99 L CB -2.318 39.570 42.059 -0.285 0.000 2.059 99 L HN 0.404 nan 8.230 nan 0.000 0.870 100 N N 1.968 120.636 118.700 -0.052 0.000 2.513 100 N HA 0.137 4.875 4.740 -0.002 0.000 0.268 100 N C 0.667 176.212 175.510 0.058 0.000 1.180 100 N CA 0.503 53.564 53.050 0.018 0.000 0.948 100 N CB 0.340 38.814 38.487 -0.023 0.000 1.083 100 N HN 0.223 nan 8.380 nan 0.000 0.455 101 N N 1.164 119.902 118.700 0.064 0.000 2.756 101 N HA -0.221 4.518 4.740 -0.002 0.000 0.248 101 N C -1.333 174.160 175.510 -0.027 0.000 1.062 101 N CA 0.449 53.442 53.050 -0.094 0.000 0.696 101 N CB -1.045 37.269 38.487 -0.289 0.000 0.946 101 N HN 0.650 nan 8.380 nan 0.000 0.548 102 D N 1.357 121.796 120.400 0.065 0.000 2.551 102 D HA 0.434 5.073 4.640 -0.002 0.000 0.223 102 D C 0.027 176.256 176.300 -0.118 0.000 1.144 102 D CA 0.076 54.120 54.000 0.073 0.000 1.025 102 D CB -0.177 40.768 40.800 0.241 0.000 1.085 102 D HN 0.499 nan 8.370 nan 0.000 0.506 103 I N 2.462 122.892 120.570 -0.235 0.000 2.722 103 I HA 0.368 4.537 4.170 -0.002 0.000 0.292 103 I C -1.852 174.236 176.117 -0.049 0.000 1.267 103 I CA -0.816 60.375 61.300 -0.182 0.000 1.036 103 I CB 1.704 39.468 38.000 -0.394 0.000 1.281 103 I HN 0.196 nan 8.210 nan 0.000 0.423 104 M N 7.749 127.396 119.600 0.078 0.000 2.484 104 M HA 0.570 5.049 4.480 -0.002 0.000 0.289 104 M C -2.299 174.147 176.300 0.243 0.000 1.206 104 M CA -0.675 54.741 55.300 0.193 0.000 0.892 104 M CB 2.431 35.092 32.600 0.102 0.000 1.712 104 M HN 0.538 nan 8.290 nan 0.000 0.462 105 L N 4.408 125.804 121.223 0.288 0.000 2.317 105 L HA 0.622 4.961 4.340 -0.002 0.000 0.281 105 L C -1.125 175.947 176.870 0.337 0.000 1.024 105 L CA -0.675 54.329 54.840 0.274 0.000 0.810 105 L CB 2.017 44.151 42.059 0.124 0.000 1.240 105 L HN 0.691 nan 8.230 nan 0.000 0.427 106 I N 3.465 124.231 120.570 0.326 0.000 2.410 106 I HA 0.301 4.470 4.170 -0.002 0.000 0.286 106 I C -0.275 175.837 176.117 -0.007 0.000 1.009 106 I CA -0.526 60.870 61.300 0.159 0.000 1.111 106 I CB 1.934 39.988 38.000 0.089 0.000 1.262 106 I HN 0.496 nan 8.210 nan 0.000 0.443 107 K N 7.145 127.317 120.400 -0.381 0.000 2.201 107 K HA 0.555 4.873 4.320 -0.002 0.000 0.278 107 K C -0.835 175.472 176.600 -0.488 0.000 1.027 107 K CA -0.538 55.146 56.287 -1.005 0.000 0.909 107 K CB 0.953 32.606 32.500 -1.412 0.000 1.062 107 K HN 0.548 nan 8.250 nan 0.000 0.465 108 L N 4.499 125.465 121.223 -0.428 0.000 2.395 108 L HA 0.167 4.506 4.340 -0.002 0.000 0.269 108 L C 1.451 178.195 176.870 -0.210 0.000 1.133 108 L CA -0.275 54.427 54.840 -0.230 0.000 0.812 108 L CB 0.808 42.775 42.059 -0.153 0.000 1.125 108 L HN 0.744 nan 8.230 nan 0.000 0.452 109 K N 0.494 120.814 120.400 -0.132 0.000 2.097 109 K HA -0.077 4.242 4.320 -0.002 0.000 0.206 109 K C 0.422 176.967 176.600 -0.092 0.000 1.049 109 K CA 1.158 57.382 56.287 -0.104 0.000 0.933 109 K CB 0.125 32.584 32.500 -0.067 0.000 0.717 109 K HN 0.786 nan 8.250 nan 0.000 0.442 110 S N -1.092 114.560 115.700 -0.079 0.000 2.627 110 S HA 0.669 5.138 4.470 -0.002 0.000 0.283 110 S C -0.786 173.778 174.600 -0.060 0.000 1.127 110 S CA -1.236 56.927 58.200 -0.061 0.000 0.863 110 S CB 1.969 65.146 63.200 -0.038 0.000 1.121 110 S HN 0.120 nan 8.310 nan 0.000 0.479 111 A N 0.841 123.635 122.820 -0.043 0.000 2.407 111 A HA 0.705 5.024 4.320 -0.002 0.000 0.248 111 A C 0.687 178.263 177.584 -0.014 0.000 1.082 111 A CA -0.099 51.921 52.037 -0.028 0.000 0.785 111 A CB -0.496 18.498 19.000 -0.009 0.000 1.020 111 A HN 1.587 nan 8.150 nan 0.000 0.489 112 A N 1.601 124.420 122.820 -0.001 0.000 2.351 112 A HA 0.516 4.835 4.320 -0.002 0.000 0.257 112 A C 0.737 178.328 177.584 0.011 0.000 1.087 112 A CA 0.292 52.334 52.037 0.009 0.000 0.798 112 A CB 0.148 19.164 19.000 0.026 0.000 1.033 112 A HN 1.334 nan 8.150 nan 0.000 0.488 113 S N 1.300 117.004 115.700 0.006 0.000 2.430 113 S HA 0.490 4.959 4.470 -0.002 0.000 0.289 113 S C -0.381 174.227 174.600 0.014 0.000 1.143 113 S CA -0.543 57.661 58.200 0.006 0.000 1.067 113 S CB -0.735 62.462 63.200 -0.005 0.000 0.964 113 S HN 0.470 nan 8.310 nan 0.000 0.485 114 L N 5.861 127.096 121.223 0.021 0.000 2.292 114 L HA 0.524 4.863 4.340 -0.002 0.000 0.284 114 L C 0.217 177.100 176.870 0.022 0.000 1.065 114 L CA -0.711 54.146 54.840 0.028 0.000 0.806 114 L CB 0.784 42.865 42.059 0.038 0.000 1.175 114 L HN 0.760 nan 8.230 nan 0.000 0.431 115 N N -0.514 118.200 118.700 0.023 0.000 3.439 115 N HA 0.262 5.001 4.740 -0.002 0.000 0.343 115 N C 0.472 175.996 175.510 0.022 0.000 1.597 115 N CA -0.313 52.747 53.050 0.018 0.000 0.733 115 N CB 0.380 38.873 38.487 0.010 0.000 1.973 115 N HN 0.335 nan 8.380 nan 0.000 0.646 116 S N -1.077 114.634 115.700 0.018 0.000 2.453 116 S HA -0.013 4.456 4.470 -0.002 0.000 0.231 116 S C 1.140 175.750 174.600 0.017 0.000 1.005 116 S CA 0.439 58.651 58.200 0.020 0.000 0.949 116 S CB -0.446 62.763 63.200 0.015 0.000 0.774 116 S HN 0.544 nan 8.310 nan 0.000 0.510 117 R N 0.195 120.702 120.500 0.012 0.000 2.308 117 R HA 0.375 4.714 4.340 -0.002 0.000 0.202 117 R C -0.674 175.632 176.300 0.010 0.000 0.898 117 R CA 0.104 56.208 56.100 0.006 0.000 1.046 117 R CB 0.520 30.823 30.300 0.005 0.000 1.026 117 R HN 0.253 nan 8.270 nan 0.000 0.512 118 V N 1.186 121.114 119.914 0.022 0.000 2.447 118 V HA 0.658 4.777 4.120 -0.002 0.000 0.292 118 V C -0.829 175.296 176.094 0.051 0.000 1.021 118 V CA -0.824 61.498 62.300 0.036 0.000 0.850 118 V CB 1.436 33.280 31.823 0.035 0.000 1.005 118 V HN 0.231 nan 8.190 nan 0.000 0.426 119 A N 3.551 126.417 122.820 0.077 0.000 2.539 119 A HA 0.939 5.258 4.320 -0.002 0.000 0.296 119 A C -0.110 177.565 177.584 0.152 0.000 1.073 119 A CA -0.439 51.660 52.037 0.103 0.000 0.700 119 A CB 2.037 21.101 19.000 0.108 0.000 1.296 119 A HN 0.909 nan 8.150 nan 0.000 0.405 120 S N 0.307 116.084 115.700 0.129 0.000 2.652 120 S HA 0.704 5.173 4.470 -0.002 0.000 0.270 120 S C -0.227 174.448 174.600 0.124 0.000 1.243 120 S CA -0.394 57.887 58.200 0.136 0.000 0.999 120 S CB 1.061 64.318 63.200 0.095 0.000 0.973 120 S HN 1.119 nan 8.310 nan 0.000 0.544 121 I N 1.144 121.750 120.570 0.061 0.000 2.441 121 I HA 0.472 4.641 4.170 -0.002 0.000 0.295 121 I C 0.195 176.271 176.117 -0.067 0.000 0.994 121 I CA -0.286 60.952 61.300 -0.102 0.000 1.144 121 I CB 1.794 39.506 38.000 -0.480 0.000 1.314 121 I HN 0.801 nan 8.210 nan 0.000 0.445 122 S N 6.470 122.131 115.700 -0.066 0.000 2.562 122 S HA 0.418 4.887 4.470 -0.002 0.000 0.281 122 S C -0.068 174.505 174.600 -0.045 0.000 1.333 122 S CA -0.496 57.680 58.200 -0.040 0.000 1.052 122 S CB 0.096 63.277 63.200 -0.031 0.000 0.884 122 S HN 0.529 nan 8.310 nan 0.000 0.506 123 L N 6.222 127.433 121.223 -0.021 0.000 2.417 123 L HA 0.358 4.697 4.340 -0.002 0.000 0.268 123 L C -1.648 175.217 176.870 -0.008 0.000 1.158 123 L CA -1.849 52.988 54.840 -0.006 0.000 0.819 123 L CB 0.362 42.424 42.059 0.005 0.000 1.112 123 L HN 0.542 nan 8.230 nan 0.000 0.458 124 P HA 0.066 nan 4.420 nan 0.000 0.271 124 P C -0.446 176.852 177.300 -0.004 0.000 1.218 124 P CA -0.267 62.829 63.100 -0.008 0.000 0.780 124 P CB 1.085 32.782 31.700 -0.004 0.000 0.901 128 c N 2.201 120.772 118.600 -0.047 0.000 2.605 128 c HA 0.836 5.405 4.570 -0.002 0.000 0.404 128 c C 1.428 175.457 174.090 -0.103 0.000 1.284 128 c CA 0.270 56.556 56.329 -0.072 0.000 2.199 128 c CB -0.117 42.355 42.510 -0.064 0.000 2.647 128 c HN 1.102 nan 8.230 nan 0.000 0.604 129 A N 3.117 125.840 122.820 -0.161 0.000 2.286 129 A HA 0.640 4.959 4.320 -0.002 0.000 0.286 129 A C 0.340 177.808 177.584 -0.194 0.000 1.097 129 A CA -0.100 51.829 52.037 -0.180 0.000 0.821 129 A CB 0.366 19.229 19.000 -0.229 0.000 1.076 129 A HN 0.881 nan 8.150 nan 0.000 0.490 133 G N 0.595 109.354 108.800 -0.069 0.000 2.279 133 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.223 133 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.223 133 G C 0.534 175.396 174.900 -0.064 0.000 1.015 133 G CA 0.518 45.583 45.100 -0.058 0.000 0.621 133 G HN 1.698 nan 8.290 nan 0.000 0.506 134 T N 2.318 116.821 114.554 -0.085 0.000 2.901 134 T HA 0.435 4.784 4.350 -0.002 0.000 0.301 134 T C 0.257 174.908 174.700 -0.081 0.000 1.012 134 T CA 0.351 62.401 62.100 -0.084 0.000 1.135 134 T CB 1.580 70.381 68.868 -0.112 0.000 0.936 134 T HN 0.453 nan 8.240 nan 0.000 0.539 135 Q N 1.665 121.432 119.800 -0.055 0.000 2.261 135 Q HA 0.410 4.749 4.340 -0.002 0.000 0.252 135 Q C -1.114 174.863 176.000 -0.037 0.000 0.915 135 Q CA -0.484 55.296 55.803 -0.038 0.000 0.915 135 Q CB 0.539 29.272 28.738 -0.009 0.000 1.204 135 Q HN 0.777 nan 8.270 nan 0.000 0.421 136 c N 2.810 121.390 118.600 -0.034 0.000 2.971 136 c HA 0.619 5.188 4.570 -0.002 0.000 0.310 136 c C -0.960 173.134 174.090 0.006 0.000 1.285 136 c CA -0.957 55.355 56.329 -0.029 0.000 1.593 136 c CB 1.362 43.833 42.510 -0.065 0.000 2.076 136 c HN 0.857 nan 8.230 nan 0.000 0.472 137 L N 2.116 123.353 121.223 0.023 0.000 2.313 137 L HA 0.743 5.082 4.340 -0.002 0.000 0.283 137 L C -0.904 175.985 176.870 0.032 0.000 1.013 137 L CA -0.031 54.840 54.840 0.052 0.000 0.816 137 L CB 0.482 42.594 42.059 0.090 0.000 1.236 137 L HN 0.591 nan 8.230 nan 0.000 0.419 138 I N 4.306 124.882 120.570 0.010 0.000 2.441 138 I HA 0.628 4.797 4.170 -0.002 0.000 0.295 138 I C -0.277 175.823 176.117 -0.028 0.000 0.994 138 I CA -0.292 61.012 61.300 0.007 0.000 1.144 138 I CB 1.961 39.966 38.000 0.009 0.000 1.314 138 I HN 0.760 nan 8.210 nan 0.000 0.445 139 S N 3.349 119.029 115.700 -0.032 0.000 2.588 139 S HA 1.013 5.482 4.470 -0.002 0.000 0.275 139 S C -0.510 173.995 174.600 -0.158 0.000 1.130 139 S CA -0.752 57.357 58.200 -0.151 0.000 0.855 139 S CB 2.481 65.556 63.200 -0.207 0.000 1.116 139 S HN 1.106 nan 8.310 nan 0.000 0.472 140 G N -0.353 108.266 108.800 -0.302 0.000 2.316 140 G HA2 0.388 4.346 3.960 -0.002 0.000 0.296 140 G HA3 0.388 4.346 3.960 -0.002 0.000 0.296 140 G C -1.406 173.296 174.900 -0.329 0.000 1.399 140 G CA -0.800 44.152 45.100 -0.247 0.000 0.833 140 G HN 0.639 nan 8.290 nan 0.000 0.565 141 W N 1.176 122.437 121.300 -0.064 0.000 3.102 141 W HA 0.388 5.047 4.660 -0.001 0.000 0.401 141 W C 1.087 177.634 176.519 0.047 0.000 1.070 141 W CA -0.097 57.178 57.345 -0.117 0.000 1.921 141 W CB 0.857 30.054 29.460 -0.438 0.000 1.118 141 W HN 0.813 nan 8.180 nan 0.000 0.647 142 G N 1.189 110.133 108.800 0.241 0.000 2.653 142 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.265 142 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.265 142 G C 0.111 174.970 174.900 -0.069 0.000 1.237 142 G CA -0.389 44.848 45.100 0.228 0.000 0.946 142 G HN -0.054 nan 8.290 nan 0.000 0.522 143 N N -0.862 117.606 118.700 -0.386 0.000 2.353 143 N HA -0.024 4.715 4.740 -0.002 0.000 0.248 143 N C 1.453 176.801 175.510 -0.269 0.000 1.240 143 N CA 0.881 53.519 53.050 -0.688 0.000 0.862 143 N CB 0.874 39.019 38.487 -0.570 0.000 1.086 143 N HN 0.493 nan 8.380 nan 0.000 0.453 144 T N -0.826 113.593 114.554 -0.225 0.000 3.054 144 T HA 0.252 4.601 4.350 -0.002 0.000 0.255 144 T C 0.265 174.921 174.700 -0.074 0.000 1.035 144 T CA 0.027 62.064 62.100 -0.106 0.000 0.941 144 T CB 0.136 68.961 68.868 -0.070 0.000 1.026 144 T HN 0.306 nan 8.240 nan 0.000 0.533 145 K N 1.152 121.500 120.400 -0.087 0.000 2.318 145 K HA 0.489 4.808 4.320 -0.002 0.000 0.249 145 K C 0.238 176.821 176.600 -0.028 0.000 0.942 145 K CA -0.482 55.778 56.287 -0.045 0.000 0.808 145 K CB 2.098 34.576 32.500 -0.035 0.000 1.189 145 K HN 0.101 nan 8.250 nan 0.000 0.428 146 S N -0.350 115.345 115.700 -0.007 0.000 2.528 146 S HA 0.003 4.472 4.470 -0.002 0.000 0.219 146 S C 1.318 175.925 174.600 0.012 0.000 0.985 146 S CA 0.214 58.418 58.200 0.007 0.000 0.914 146 S CB 0.258 63.467 63.200 0.015 0.000 0.776 146 S HN 0.450 nan 8.310 nan 0.000 0.526 147 S N 0.544 116.249 115.700 0.008 0.000 2.811 147 S HA 0.453 4.922 4.470 -0.002 0.000 0.237 147 S C 1.374 175.984 174.600 0.016 0.000 1.038 147 S CA 0.264 58.473 58.200 0.014 0.000 0.881 147 S CB -0.119 63.089 63.200 0.013 0.000 0.815 147 S HN 0.605 nan 8.310 nan 0.000 0.582 148 G N 0.625 109.432 108.800 0.012 0.000 2.714 148 G HA2 0.506 4.465 3.960 -0.002 0.000 0.197 148 G HA3 0.506 4.465 3.960 -0.002 0.000 0.197 148 G C -0.921 173.989 174.900 0.018 0.000 1.449 148 G CA -0.052 45.061 45.100 0.020 0.000 1.065 148 G HN 0.303 nan 8.290 nan 0.000 0.575 149 T N -0.292 114.281 114.554 0.033 0.000 2.928 149 T HA 0.573 4.922 4.350 -0.002 0.000 0.296 149 T C -1.029 173.699 174.700 0.046 0.000 1.000 149 T CA -0.218 61.909 62.100 0.046 0.000 0.989 149 T CB 1.443 70.408 68.868 0.162 0.000 1.005 149 T HN 0.613 nan 8.240 nan 0.000 0.442 150 S N 3.158 118.821 115.700 -0.061 0.000 2.536 150 S HA 0.459 4.928 4.470 -0.002 0.000 0.246 150 S C -1.719 172.831 174.600 -0.084 0.000 1.077 150 S CA -0.583 57.624 58.200 0.012 0.000 1.091 150 S CB 0.199 63.400 63.200 0.002 0.000 1.148 150 S HN 0.547 nan 8.310 nan 0.000 0.447 151 Y N 4.896 125.231 120.300 0.057 0.000 2.327 151 Y HA 0.477 5.027 4.550 -0.001 0.000 0.336 151 Y C -1.508 174.436 175.900 0.072 0.000 1.035 151 Y CA -1.468 56.676 58.100 0.075 0.000 1.165 151 Y CB 0.873 39.383 38.460 0.085 0.000 1.181 151 Y HN 0.487 nan 8.280 nan 0.000 0.494 152 P HA 0.146 nan 4.420 nan 0.000 0.276 152 P C -0.447 176.977 177.300 0.206 0.000 1.244 152 P CA -0.279 62.913 63.100 0.154 0.000 0.801 152 P CB 1.705 33.466 31.700 0.102 0.000 1.006 153 D N -0.516 119.982 120.400 0.163 0.000 2.301 153 D HA 0.026 4.665 4.640 -0.002 0.000 0.206 153 D C 0.776 177.236 176.300 0.266 0.000 0.979 153 D CA 0.787 54.879 54.000 0.153 0.000 0.874 153 D CB 0.288 41.142 40.800 0.089 0.000 0.968 153 D HN 0.266 nan 8.370 nan 0.000 0.510 154 V N -0.619 119.444 119.914 0.250 0.000 2.850 154 V HA 0.454 4.573 4.120 -0.002 0.000 0.315 154 V C 0.013 176.150 176.094 0.070 0.000 1.064 154 V CA -1.288 61.163 62.300 0.251 0.000 0.979 154 V CB 1.921 33.809 31.823 0.109 0.000 1.039 154 V HN -0.144 nan 8.190 nan 0.000 0.452 155 L N 3.191 124.317 121.223 -0.161 0.000 2.455 155 L HA 0.395 4.734 4.340 -0.002 0.000 0.272 155 L C 0.248 176.857 176.870 -0.434 0.000 1.174 155 L CA 0.668 55.080 54.840 -0.713 0.000 0.869 155 L CB -0.029 41.543 42.059 -0.812 0.000 1.130 155 L HN 0.727 nan 8.230 nan 0.000 0.474 156 K N 3.919 124.046 120.400 -0.456 0.000 2.118 156 K HA 0.524 4.843 4.320 -0.002 0.000 0.254 156 K C -1.032 175.320 176.600 -0.412 0.000 0.961 156 K CA -0.415 55.664 56.287 -0.346 0.000 0.876 156 K CB 1.664 34.029 32.500 -0.223 0.000 1.077 156 K HN 0.609 nan 8.250 nan 0.000 0.440 157 c N 1.695 119.960 118.600 -0.560 0.000 2.802 157 c HA 0.686 5.255 4.570 -0.002 0.000 0.307 157 c C -1.102 172.678 174.090 -0.517 0.000 1.222 157 c CA -0.831 55.131 56.329 -0.611 0.000 1.580 157 c CB 1.452 43.397 42.510 -0.942 0.000 2.119 157 c HN 0.756 nan 8.230 nan 0.000 0.479 158 L N 2.582 123.700 121.223 -0.175 0.000 2.505 158 L HA 0.526 4.865 4.340 -0.002 0.000 0.266 158 L C -1.057 175.899 176.870 0.143 0.000 0.954 158 L CA -0.189 54.687 54.840 0.061 0.000 0.852 158 L CB 1.178 43.279 42.059 0.070 0.000 1.282 158 L HN 0.627 nan 8.230 nan 0.000 0.403 159 K N 4.068 124.615 120.400 0.245 0.000 2.183 159 K HA 0.888 5.207 4.320 -0.002 0.000 0.274 159 K C -0.900 175.816 176.600 0.194 0.000 1.009 159 K CA -0.395 56.001 56.287 0.182 0.000 0.888 159 K CB 1.701 34.306 32.500 0.177 0.000 1.078 159 K HN 0.754 nan 8.250 nan 0.000 0.459 160 A N 4.050 126.920 122.820 0.083 0.000 2.574 160 A HA 0.587 4.906 4.320 -0.002 0.000 0.297 160 A C -2.827 174.682 177.584 -0.125 0.000 1.062 160 A CA -1.432 50.579 52.037 -0.043 0.000 0.686 160 A CB 1.597 20.560 19.000 -0.062 0.000 1.285 160 A HN 0.451 nan 8.150 nan 0.000 0.403 161 P HA 0.516 nan 4.420 nan 0.000 0.284 161 P C -0.609 176.614 177.300 -0.128 0.000 1.258 161 P CA -0.322 62.686 63.100 -0.154 0.000 0.824 161 P CB 0.938 32.544 31.700 -0.158 0.000 1.038 162 I N 1.937 122.447 120.570 -0.099 0.000 2.529 162 I HA 0.096 4.265 4.170 -0.002 0.000 0.284 162 I C 0.931 177.025 176.117 -0.037 0.000 1.082 162 I CA -0.274 60.992 61.300 -0.058 0.000 1.406 162 I CB 0.152 38.035 38.000 -0.194 0.000 1.405 162 I HN 0.123 nan 8.210 nan 0.000 0.548 163 L N 5.030 126.269 121.223 0.027 0.000 2.416 163 L HA 0.339 4.677 4.340 -0.002 0.000 0.262 163 L C 0.646 177.534 176.870 0.029 0.000 1.093 163 L CA -0.632 54.218 54.840 0.016 0.000 0.801 163 L CB 1.293 43.373 42.059 0.034 0.000 1.191 163 L HN 0.670 nan 8.230 nan 0.000 0.459 164 S N -1.134 114.576 115.700 0.016 0.000 2.579 164 S HA 0.039 4.508 4.470 -0.002 0.000 0.275 164 S C 0.289 174.915 174.600 0.042 0.000 1.345 164 S CA -0.623 57.588 58.200 0.018 0.000 1.031 164 S CB 0.841 64.046 63.200 0.010 0.000 0.892 164 S HN 0.612 nan 8.310 nan 0.000 0.529 165 D N 1.478 121.904 120.400 0.044 0.000 2.219 165 D HA -0.073 4.566 4.640 -0.002 0.000 0.205 165 D C 1.959 178.293 176.300 0.056 0.000 0.970 165 D CA 1.490 55.527 54.000 0.062 0.000 0.851 165 D CB -0.364 40.468 40.800 0.054 0.000 0.943 165 D HN 0.604 nan 8.370 nan 0.000 0.488 166 S N 0.311 116.034 115.700 0.039 0.000 2.357 166 S HA -0.172 4.296 4.470 -0.002 0.000 0.221 166 S C 2.076 176.695 174.600 0.032 0.000 1.031 166 S CA 1.109 59.329 58.200 0.033 0.000 0.982 166 S CB -0.670 62.543 63.200 0.021 0.000 0.853 166 S HN 0.400 nan 8.310 nan 0.000 0.458 167 S N 0.810 116.526 115.700 0.027 0.000 2.428 167 S HA -0.082 4.387 4.470 -0.002 0.000 0.230 167 S C 2.008 176.625 174.600 0.029 0.000 1.014 167 S CA 0.713 58.924 58.200 0.019 0.000 0.957 167 S CB -1.144 62.063 63.200 0.012 0.000 0.784 167 S HN 0.612 nan 8.310 nan 0.000 0.499 168 c N 1.952 120.589 118.600 0.061 0.000 2.453 168 c HA 0.120 4.689 4.570 -0.002 0.000 0.277 168 c C 2.694 176.863 174.090 0.131 0.000 1.262 168 c CA 1.061 57.454 56.329 0.106 0.000 1.718 168 c CB -1.142 41.440 42.510 0.120 0.000 2.031 168 c HN 0.641 nan 8.230 nan 0.000 0.480 169 K N 0.513 120.974 120.400 0.103 0.000 2.148 169 K HA -0.078 4.241 4.320 -0.002 0.000 0.204 169 K C 2.243 178.888 176.600 0.076 0.000 1.050 169 K CA 1.629 57.980 56.287 0.107 0.000 0.942 169 K CB -0.116 32.433 32.500 0.081 0.000 0.724 169 K HN 0.441 nan 8.250 nan 0.000 0.446 170 S N 0.587 116.309 115.700 0.037 0.000 2.383 170 S HA -0.116 4.353 4.470 -0.002 0.000 0.227 170 S C 2.029 176.603 174.600 -0.043 0.000 1.026 170 S CA 1.182 59.384 58.200 0.004 0.000 0.981 170 S CB -0.103 63.093 63.200 -0.007 0.000 0.818 170 S HN 0.435 nan 8.310 nan 0.000 0.472 171 A N -0.084 122.681 122.820 -0.093 0.000 1.968 171 A HA 0.069 4.388 4.320 -0.002 0.000 0.217 171 A C 0.350 177.664 177.584 -0.450 0.000 1.169 171 A CA 0.924 52.773 52.037 -0.313 0.000 0.638 171 A CB -0.250 18.480 19.000 -0.450 0.000 0.812 171 A HN 0.528 nan 8.150 nan 0.000 0.446 172 Y N -0.279 120.054 120.300 0.055 0.000 2.511 172 Y HA 0.326 4.875 4.550 -0.002 0.000 0.356 172 Y C -2.695 173.265 175.900 0.100 0.000 1.002 172 Y CA -3.473 54.692 58.100 0.108 0.000 1.127 172 Y CB 0.310 38.873 38.460 0.171 0.000 1.137 172 Y HN 0.100 nan 8.280 nan 0.000 0.652 173 P HA 0.067 nan 4.420 nan 0.000 0.264 173 P C 1.084 178.456 177.300 0.120 0.000 1.183 173 P CA 1.310 64.477 63.100 0.112 0.000 0.763 173 P CB 0.838 32.577 31.700 0.066 0.000 0.807 174 G N 2.926 111.784 108.800 0.097 0.000 2.166 174 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.260 174 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.260 174 G C 0.604 175.553 174.900 0.082 0.000 0.986 174 G CA 0.583 45.727 45.100 0.074 0.000 0.683 174 G HN 0.601 nan 8.290 nan 0.000 0.527 175 Q N -1.220 118.666 119.800 0.143 0.000 2.245 175 Q HA 0.355 4.694 4.340 -0.002 0.000 0.250 175 Q C 0.705 176.838 176.000 0.221 0.000 0.830 175 Q CA -0.256 55.640 55.803 0.156 0.000 0.950 175 Q CB 1.125 30.000 28.738 0.229 0.000 1.124 175 Q HN 0.476 nan 8.270 nan 0.000 0.502 176 I N 2.787 123.486 120.570 0.215 0.000 2.325 176 I HA 0.151 4.320 4.170 -0.002 0.000 0.291 176 I C 0.836 177.032 176.117 0.133 0.000 1.019 176 I CA 0.194 61.610 61.300 0.193 0.000 1.302 176 I CB 0.642 38.741 38.000 0.164 0.000 1.401 176 I HN 0.116 nan 8.210 nan 0.000 0.485 177 T N 1.470 116.099 114.554 0.125 0.000 2.910 177 T HA 0.251 4.600 4.350 -0.002 0.000 0.279 177 T C 1.217 175.966 174.700 0.083 0.000 0.989 177 T CA -0.163 61.988 62.100 0.085 0.000 0.968 177 T CB 1.155 70.063 68.868 0.068 0.000 1.135 177 T HN 0.556 nan 8.240 nan 0.000 0.562 178 S N 0.024 115.757 115.700 0.055 0.000 2.547 178 S HA -0.052 4.417 4.470 -0.002 0.000 0.235 178 S C 0.958 175.591 174.600 0.054 0.000 0.980 178 S CA 0.208 58.436 58.200 0.046 0.000 0.941 178 S CB -0.696 62.512 63.200 0.014 0.000 0.763 178 S HN 0.674 nan 8.310 nan 0.000 0.532 179 N N 0.977 119.721 118.700 0.074 0.000 2.276 179 N HA 0.362 5.101 4.740 -0.002 0.000 0.212 179 N C -0.404 175.219 175.510 0.187 0.000 1.127 179 N CA 0.256 53.376 53.050 0.116 0.000 0.834 179 N CB 0.255 38.825 38.487 0.137 0.000 1.014 179 N HN 0.557 nan 8.380 nan 0.000 0.491 180 M N 0.233 119.930 119.600 0.162 0.000 2.572 180 M HA 0.488 4.967 4.480 -0.002 0.000 0.299 180 M C -1.175 175.237 176.300 0.187 0.000 1.205 180 M CA -1.069 54.304 55.300 0.123 0.000 0.876 180 M CB 2.556 35.209 32.600 0.087 0.000 1.728 180 M HN -0.057 nan 8.290 nan 0.000 0.458 181 F N -0.975 119.015 119.950 0.067 0.000 2.626 181 F HA 0.844 5.370 4.527 -0.002 0.000 0.311 181 F C -1.551 174.298 175.800 0.082 0.000 1.088 181 F CA -1.229 56.806 58.000 0.059 0.000 0.949 181 F CB 0.888 39.919 39.000 0.052 0.000 1.322 181 F HN 0.518 nan 8.300 nan 0.000 0.461 182 c N 2.260 121.013 118.600 0.256 0.000 2.358 182 c HA 0.930 5.499 4.570 -0.002 0.000 0.342 182 c C 0.010 174.294 174.090 0.323 0.000 1.234 182 c CA -0.086 56.351 56.329 0.180 0.000 1.969 182 c CB 0.500 43.086 42.510 0.128 0.000 2.346 182 c HN 1.048 nan 8.230 nan 0.000 0.525 183 A N 2.714 125.705 122.820 0.285 0.000 2.476 183 A HA 0.653 4.972 4.320 -0.002 0.000 0.280 183 A C -1.507 176.126 177.584 0.081 0.000 1.081 183 A CA -0.343 51.773 52.037 0.131 0.000 0.753 183 A CB 0.335 19.334 19.000 -0.003 0.000 1.248 183 A HN 0.790 nan 8.150 nan 0.000 0.424 184 Y N 2.491 122.824 120.300 0.056 0.000 2.328 184 Y HA 0.348 4.897 4.550 -0.002 0.000 0.337 184 Y C 1.282 177.199 175.900 0.027 0.000 1.008 184 Y CA -0.466 57.656 58.100 0.037 0.000 1.129 184 Y CB 1.498 39.977 38.460 0.031 0.000 1.185 184 Y HN 0.650 nan 8.280 nan 0.000 0.476 185 L N 1.907 123.206 121.223 0.125 0.000 2.275 185 L HA -0.156 4.183 4.340 -0.002 0.000 0.215 185 L C 1.406 178.319 176.870 0.071 0.000 1.119 185 L CA 1.283 56.164 54.840 0.068 0.000 0.790 185 L CB -0.152 41.928 42.059 0.034 0.000 0.919 185 L HN 0.757 nan 8.230 nan 0.000 0.443 186 E N 0.264 120.527 120.200 0.105 0.000 2.347 186 E HA 0.107 4.455 4.350 -0.002 0.000 0.196 186 E C 0.856 177.492 176.600 0.059 0.000 1.008 186 E CA 0.490 56.933 56.400 0.070 0.000 0.852 186 E CB -0.088 29.654 29.700 0.071 0.000 0.783 186 E HN 0.366 nan 8.360 nan 0.000 0.505 187 G N 1.908 110.765 108.800 0.094 0.000 3.439 187 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.684 187 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.684 187 G C -0.817 174.110 174.900 0.045 0.000 1.005 187 G CA -0.398 44.745 45.100 0.073 0.000 0.837 187 G HN 0.118 nan 8.290 nan 0.000 0.470 188 K N 0.496 120.926 120.400 0.051 0.000 7.179 188 K HA -0.014 4.304 4.320 -0.002 0.000 0.702 188 K C -0.547 176.168 176.600 0.193 0.000 2.556 188 K CA 1.347 57.692 56.287 0.096 0.000 1.884 188 K CB -0.175 32.345 32.500 0.033 0.000 2.172 188 K HN 1.151 nan 8.250 nan 0.000 0.261 189 D N -0.188 120.299 120.400 0.146 0.000 2.807 189 D HA 0.233 4.872 4.640 -0.002 0.000 0.279 189 D C -0.907 175.465 176.300 0.119 0.000 1.247 189 D CA 0.263 54.353 54.000 0.150 0.000 0.749 189 D CB 1.248 42.116 40.800 0.114 0.000 1.264 189 D HN 0.381 nan 8.370 nan 0.000 0.421 190 S N -0.345 115.441 115.700 0.143 0.000 2.686 190 S HA 0.794 5.263 4.470 -0.002 0.000 0.270 190 S C 0.117 174.758 174.600 0.069 0.000 1.194 190 S CA -0.397 57.871 58.200 0.113 0.000 0.990 190 S CB 1.492 64.797 63.200 0.174 0.000 1.029 190 S HN 0.737 nan 8.310 nan 0.000 0.560 191 c N -0.678 117.963 118.600 0.069 0.000 3.293 191 c HA 0.437 5.006 4.570 -0.002 0.000 0.362 191 c C -1.026 173.129 174.090 0.108 0.000 1.539 191 c CA -0.528 55.838 56.329 0.063 0.000 1.201 191 c CB 1.177 43.699 42.510 0.021 0.000 1.770 191 c HN 0.999 nan 8.230 nan 0.000 0.440 192 Q N 0.526 120.401 119.800 0.126 0.000 2.269 192 Q HA 0.337 4.676 4.340 -0.002 0.000 0.300 192 Q C 1.084 177.260 176.000 0.293 0.000 1.070 192 Q CA 2.018 57.944 55.803 0.205 0.000 0.957 192 Q CB 0.333 29.199 28.738 0.213 0.000 1.131 192 Q HN 1.652 nan 8.270 nan 0.000 0.377 193 G N 4.401 113.394 108.800 0.322 0.000 2.279 193 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.223 193 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.223 193 G C 0.476 175.606 174.900 0.383 0.000 1.015 193 G CA 0.238 45.588 45.100 0.417 0.000 0.621 193 G HN 0.681 nan 8.290 nan 0.000 0.506 194 D N 1.423 121.981 120.400 0.262 0.000 2.333 194 D HA 0.177 4.816 4.640 -0.002 0.000 0.208 194 D C 1.413 177.820 176.300 0.177 0.000 0.984 194 D CA 0.894 55.021 54.000 0.211 0.000 0.873 194 D CB 0.025 40.912 40.800 0.144 0.000 0.935 194 D HN 0.470 nan 8.370 nan 0.000 0.521 195 S N -0.179 115.625 115.700 0.173 0.000 2.599 195 S HA 0.252 4.721 4.470 -0.002 0.000 0.303 195 S C 1.635 176.243 174.600 0.013 0.000 1.267 195 S CA 0.574 58.851 58.200 0.129 0.000 1.055 195 S CB 0.800 64.129 63.200 0.216 0.000 0.790 195 S HN 0.454 nan 8.310 nan 0.000 0.500 196 G N 1.972 110.765 108.800 -0.012 0.000 2.225 196 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.254 196 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.254 196 G C 0.473 175.405 174.900 0.054 0.000 0.988 196 G CA 0.025 45.106 45.100 -0.031 0.000 0.625 196 G HN 1.222 nan 8.290 nan 0.000 0.527 197 G N 0.862 109.722 108.800 0.100 0.000 2.684 197 G HA2 0.546 4.505 3.960 -0.002 0.000 0.255 197 G HA3 0.546 4.505 3.960 -0.002 0.000 0.255 197 G C -1.810 173.179 174.900 0.148 0.000 1.219 197 G CA -0.052 45.127 45.100 0.131 0.000 0.901 197 G HN 0.389 nan 8.290 nan 0.000 0.548 198 P HA 0.373 nan 4.420 nan 0.000 0.281 198 P C -0.839 176.533 177.300 0.120 0.000 1.249 198 P CA -0.495 62.700 63.100 0.158 0.000 0.810 198 P CB 1.849 33.699 31.700 0.250 0.000 1.008 199 V N 3.112 123.073 119.914 0.079 0.000 2.380 199 V HA 0.244 4.363 4.120 -0.002 0.000 0.286 199 V C 0.034 176.133 176.094 0.010 0.000 1.015 199 V CA -0.645 61.664 62.300 0.014 0.000 0.834 199 V CB 1.880 33.679 31.823 -0.038 0.000 1.009 199 V HN 0.262 nan 8.190 nan 0.000 0.428 200 V N 4.102 124.008 119.914 -0.013 0.000 2.417 200 V HA 0.521 4.640 4.120 -0.002 0.000 0.291 200 V C -0.326 175.742 176.094 -0.043 0.000 1.024 200 V CA -0.301 61.959 62.300 -0.068 0.000 0.861 200 V CB 1.821 33.571 31.823 -0.122 0.000 0.985 200 V HN 0.993 nan 8.190 nan 0.000 0.436 201 c N 2.657 121.220 118.600 -0.062 0.000 2.397 201 c HA 0.541 5.109 4.570 -0.002 0.000 0.325 201 c C 0.837 174.894 174.090 -0.055 0.000 1.201 201 c CA -0.867 55.426 56.329 -0.060 0.000 1.377 201 c CB 0.491 42.944 42.510 -0.094 0.000 2.038 201 c HN 0.997 nan 8.230 nan 0.000 0.457 202 S N 1.401 117.079 115.700 -0.036 0.000 3.614 202 S HA -0.109 4.360 4.470 -0.002 0.000 0.360 202 S C 1.229 175.811 174.600 -0.031 0.000 1.023 202 S CA 1.632 59.815 58.200 -0.029 0.000 1.114 202 S CB -1.428 61.750 63.200 -0.035 0.000 0.907 202 S HN 2.475 nan 8.310 nan 0.000 0.470 203 G N -0.769 108.012 108.800 -0.031 0.000 2.153 203 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.252 203 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.252 203 G C 0.010 174.863 174.900 -0.078 0.000 0.994 203 G CA 0.985 46.060 45.100 -0.041 0.000 0.698 203 G HN 0.563 nan 8.290 nan 0.000 0.521 210 Q N 2.328 122.141 119.800 0.022 0.000 2.396 210 Q HA 0.498 4.837 4.340 -0.002 0.000 0.220 210 Q C 0.595 176.758 176.000 0.272 0.000 0.900 210 Q CA 0.864 56.706 55.803 0.065 0.000 0.925 210 Q CB 1.688 30.383 28.738 -0.072 0.000 1.065 210 Q HN 0.780 nan 8.270 nan 0.000 0.535 211 G N 0.024 109.005 108.800 0.302 0.000 2.725 211 G HA2 0.684 4.642 3.960 -0.002 0.000 0.288 211 G HA3 0.684 4.642 3.960 -0.002 0.000 0.288 211 G C -1.407 173.627 174.900 0.224 0.000 1.399 211 G CA -0.575 44.751 45.100 0.377 0.000 0.859 211 G HN 0.018 nan 8.290 nan 0.000 0.479 212 I N 0.361 121.058 120.570 0.213 0.000 2.533 212 I HA 0.261 4.430 4.170 -0.002 0.000 0.290 212 I C -0.051 176.198 176.117 0.220 0.000 1.056 212 I CA -1.028 60.380 61.300 0.180 0.000 1.057 212 I CB 2.485 40.550 38.000 0.109 0.000 1.240 212 I HN 0.169 nan 8.210 nan 0.000 0.423 213 V N 5.080 125.136 119.914 0.237 0.000 2.475 213 V HA -0.035 4.084 4.120 -0.002 0.000 0.292 213 V C 0.825 176.950 176.094 0.052 0.000 1.003 213 V CA 0.851 63.235 62.300 0.141 0.000 1.120 213 V CB 0.587 32.517 31.823 0.178 0.000 0.937 213 V HN 0.981 nan 8.190 nan 0.000 0.476 214 S N 5.332 120.960 115.700 -0.120 0.000 3.142 214 S HA 0.353 4.822 4.470 -0.002 0.000 0.223 214 S C 0.073 174.774 174.600 0.169 0.000 0.939 214 S CA 0.040 58.321 58.200 0.135 0.000 0.826 214 S CB 0.526 63.788 63.200 0.103 0.000 0.823 214 S HN 0.871 nan 8.310 nan 0.000 0.612 215 W N 0.056 121.183 121.300 -0.288 0.000 2.940 215 W HA 0.649 5.308 4.660 -0.002 0.000 0.394 215 W C -0.462 175.872 176.519 -0.308 0.000 1.155 215 W CA -0.463 56.716 57.345 -0.275 0.000 1.165 215 W CB 0.366 29.658 29.460 -0.280 0.000 1.492 215 W HN 0.654 nan 8.180 nan 0.000 0.593 216 G N 0.416 109.293 108.800 0.129 0.000 2.338 216 G HA2 0.440 4.399 3.960 -0.002 0.000 0.295 216 G HA3 0.440 4.399 3.960 -0.002 0.000 0.295 216 G C -1.490 173.551 174.900 0.235 0.000 1.461 216 G CA -0.424 44.634 45.100 -0.071 0.000 0.817 216 G HN 0.718 nan 8.290 nan 0.000 0.556 220 c N 0.927 119.564 118.600 0.062 0.000 3.370 220 c HA 0.799 5.368 4.570 -0.002 0.000 0.190 220 c C -0.488 173.633 174.090 0.053 0.000 1.647 220 c CA -0.664 55.698 56.329 0.055 0.000 1.277 220 c CB -0.750 41.784 42.510 0.040 0.000 2.037 220 c HN 0.610 nan 8.230 nan 0.000 0.537 221 Q N 0.440 120.272 119.800 0.053 0.000 2.889 221 Q HA 0.155 4.494 4.340 -0.002 0.000 0.262 221 Q C -1.103 174.917 176.000 0.033 0.000 0.966 221 Q CA -0.593 55.234 55.803 0.040 0.000 0.858 221 Q CB 0.826 29.589 28.738 0.041 0.000 1.845 221 Q HN 0.295 nan 8.270 nan 0.000 0.464 222 K N 1.384 121.797 120.400 0.022 0.000 2.472 222 K HA 0.071 4.390 4.320 -0.002 0.000 0.280 222 K C -0.093 176.502 176.600 -0.008 0.000 1.028 222 K CA 1.227 57.523 56.287 0.014 0.000 1.045 222 K CB -0.448 32.057 32.500 0.009 0.000 0.902 222 K HN 0.684 nan 8.250 nan 0.000 0.478 223 N N 2.593 121.284 118.700 -0.015 0.000 2.741 223 N HA -0.188 4.551 4.740 -0.002 0.000 0.250 223 N C -1.121 174.300 175.510 -0.149 0.000 1.115 223 N CA 0.731 53.740 53.050 -0.067 0.000 0.724 223 N CB -0.291 38.150 38.487 -0.076 0.000 1.090 223 N HN 0.470 nan 8.380 nan 0.000 0.558 224 K N -0.349 119.999 120.400 -0.087 0.000 3.098 224 K HA 0.263 4.582 4.320 -0.002 0.000 0.170 224 K C -2.516 174.130 176.600 0.076 0.000 1.106 224 K CA -1.231 55.004 56.287 -0.087 0.000 0.864 224 K CB 1.185 33.697 32.500 0.020 0.000 1.047 224 K HN 0.132 nan 8.250 nan 0.000 0.609 225 P HA 0.069 nan 4.420 nan 0.000 0.273 225 P C 0.449 177.806 177.300 0.094 0.000 1.250 225 P CA -0.159 63.007 63.100 0.109 0.000 0.793 225 P CB 0.787 32.542 31.700 0.091 0.000 1.011 226 G N -0.520 108.305 108.800 0.041 0.000 2.467 226 G HA2 0.429 4.388 3.960 -0.002 0.000 0.257 226 G HA3 0.429 4.388 3.960 -0.002 0.000 0.257 226 G C -0.640 173.960 174.900 -0.499 0.000 1.227 226 G CA -0.396 44.567 45.100 -0.227 0.000 0.835 226 G HN 0.334 nan 8.290 nan 0.000 0.556 227 V N 1.841 121.124 119.914 -1.052 0.000 2.459 227 V HA 0.465 4.584 4.120 -0.002 0.000 0.295 227 V C -0.945 174.390 176.094 -1.264 0.000 1.029 227 V CA -0.616 60.978 62.300 -1.177 0.000 0.874 227 V CB 0.947 31.521 31.823 -2.081 0.000 0.985 227 V HN 0.639 nan 8.190 nan 0.000 0.438 228 Y N 0.796 120.667 120.300 -0.715 0.000 2.499 228 Y HA 0.486 5.035 4.550 -0.002 0.000 0.347 228 Y C 0.785 176.395 175.900 -0.485 0.000 0.987 228 Y CA -0.817 56.883 58.100 -0.666 0.000 1.044 228 Y CB 1.969 39.741 38.460 -1.147 0.000 1.245 228 Y HN 0.537 nan 8.280 nan 0.000 0.461 229 T N 2.597 117.122 114.554 -0.050 0.000 2.870 229 T HA 0.072 4.421 4.350 -0.002 0.000 0.300 229 T C 0.020 174.858 174.700 0.231 0.000 0.989 229 T CA -0.485 61.673 62.100 0.096 0.000 1.139 229 T CB 0.204 69.125 68.868 0.090 0.000 0.920 229 T HN 0.370 nan 8.240 nan 0.000 0.537 230 K N 3.863 124.481 120.400 0.363 0.000 2.183 230 K HA 0.212 4.531 4.320 -0.002 0.000 0.272 230 K C 1.100 177.955 176.600 0.425 0.000 1.113 230 K CA -0.326 56.245 56.287 0.474 0.000 0.949 230 K CB -0.119 32.606 32.500 0.375 0.000 1.365 230 K HN 0.390 nan 8.250 nan 0.000 0.420 231 V N 2.945 123.096 119.914 0.394 0.000 2.380 231 V HA -0.381 3.738 4.120 -0.002 0.000 0.251 231 V C 2.349 178.604 176.094 0.269 0.000 1.063 231 V CA 2.009 64.525 62.300 0.360 0.000 1.055 231 V CB -1.056 30.907 31.823 0.234 0.000 0.657 231 V HN 0.984 nan 8.190 nan 0.000 0.455 232 c N 0.384 119.075 118.600 0.152 0.000 2.409 232 c HA -0.096 4.473 4.570 -0.002 0.000 0.284 232 c C 2.273 176.378 174.090 0.025 0.000 1.354 232 c CA 0.740 57.111 56.329 0.070 0.000 1.787 232 c CB -1.702 40.819 42.510 0.019 0.000 1.900 232 c HN 0.575 nan 8.230 nan 0.000 0.520 233 N N 0.018 118.689 118.700 -0.049 0.000 2.494 233 N HA 0.043 4.782 4.740 -0.002 0.000 0.182 233 N C 0.730 176.043 175.510 -0.328 0.000 1.076 233 N CA 0.968 53.861 53.050 -0.261 0.000 0.908 233 N CB -0.367 37.814 38.487 -0.510 0.000 0.967 233 N HN 0.753 nan 8.380 nan 0.000 0.449 234 Y N -1.007 119.373 120.300 0.134 0.000 2.531 234 Y HA 0.265 4.814 4.550 -0.002 0.000 0.249 234 Y C 1.768 177.822 175.900 0.257 0.000 1.168 234 Y CA -0.306 57.935 58.100 0.235 0.000 1.226 234 Y CB 0.162 38.787 38.460 0.276 0.000 1.177 234 Y HN -0.204 nan 8.280 nan 0.000 0.527 235 V N -0.895 119.163 119.914 0.241 0.000 2.332 235 V HA -0.300 3.818 4.120 -0.002 0.000 0.248 235 V C 2.175 178.339 176.094 0.117 0.000 1.055 235 V CA 2.436 64.826 62.300 0.150 0.000 1.038 235 V CB -0.574 31.297 31.823 0.081 0.000 0.651 235 V HN 0.360 nan 8.190 nan 0.000 0.450 236 S N -1.645 114.133 115.700 0.131 0.000 2.368 236 S HA -0.226 4.243 4.470 -0.002 0.000 0.224 236 S C 1.501 176.185 174.600 0.140 0.000 1.029 236 S CA 1.658 59.919 58.200 0.101 0.000 0.988 236 S CB -0.408 62.851 63.200 0.097 0.000 0.838 236 S HN 0.806 nan 8.310 nan 0.000 0.462 237 W N 2.249 123.588 121.300 0.065 0.000 2.358 237 W HA -0.044 4.615 4.660 -0.002 0.000 0.303 237 W C 1.595 178.112 176.519 -0.002 0.000 1.208 237 W CA 0.997 58.377 57.345 0.058 0.000 1.274 237 W CB -0.423 29.136 29.460 0.165 0.000 1.138 237 W HN 0.190 nan 8.180 nan 0.000 0.515 238 I N 0.968 121.500 120.570 -0.063 0.000 2.179 238 I HA -0.342 3.827 4.170 -0.002 0.000 0.242 238 I C 2.429 178.294 176.117 -0.420 0.000 1.088 238 I CA 1.793 62.855 61.300 -0.396 0.000 1.357 238 I CB -0.606 37.325 38.000 -0.115 0.000 1.051 238 I HN -0.062 nan 8.210 nan 0.000 0.409 239 K N 0.582 120.846 120.400 -0.225 0.000 2.057 239 K HA -0.206 4.113 4.320 -0.002 0.000 0.207 239 K C 2.098 178.550 176.600 -0.248 0.000 1.049 239 K CA 1.488 57.644 56.287 -0.217 0.000 0.931 239 K CB -0.197 32.237 32.500 -0.109 0.000 0.714 239 K HN 0.525 nan 8.250 nan 0.000 0.440 240 Q N -0.068 119.602 119.800 -0.217 0.000 2.311 240 Q HA -0.018 4.321 4.340 -0.002 0.000 0.203 240 Q C 1.516 177.345 176.000 -0.285 0.000 0.954 240 Q CA 1.148 56.834 55.803 -0.195 0.000 0.885 240 Q CB -0.261 28.415 28.738 -0.103 0.000 0.963 240 Q HN 0.097 nan 8.270 nan 0.000 0.471 241 T N 3.078 117.342 114.554 -0.483 0.000 2.777 241 T HA -0.062 4.287 4.350 -0.002 0.000 0.266 241 T C 2.022 176.377 174.700 -0.576 0.000 1.040 241 T CA 1.435 63.198 62.100 -0.562 0.000 1.141 241 T CB -0.278 68.034 68.868 -0.927 0.000 0.868 241 T HN 0.553 nan 8.240 nan 0.000 0.444 242 I N 0.112 120.226 120.570 -0.761 0.000 2.546 242 I HA 0.114 4.283 4.170 -0.002 0.000 0.255 242 I C 2.492 178.422 176.117 -0.312 0.000 1.163 242 I CA 1.074 61.860 61.300 -0.857 0.000 1.457 242 I CB -0.582 36.652 38.000 -1.276 0.000 1.092 242 I HN 0.088 nan 8.210 nan 0.000 0.434 243 A N 0.866 123.545 122.820 -0.234 0.000 2.168 243 A HA 0.052 4.370 4.320 -0.002 0.000 0.215 243 A C 2.031 179.585 177.584 -0.049 0.000 1.152 243 A CA 1.312 53.288 52.037 -0.102 0.000 0.716 243 A CB -0.392 18.553 19.000 -0.093 0.000 0.794 243 A HN 0.542 nan 8.150 nan 0.000 0.465 244 S N -0.451 115.215 115.700 -0.057 0.000 2.666 244 S HA 0.222 4.691 4.470 -0.002 0.000 0.239 244 S C 0.307 174.930 174.600 0.039 0.000 1.031 244 S CA -0.635 57.558 58.200 -0.011 0.000 1.015 244 S CB 0.126 63.309 63.200 -0.028 0.000 0.981 244 S HN 0.577 nan 8.310 nan 0.000 0.547 245 N N 0.000 118.762 118.700 0.103 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 245 N CA 0.000 53.182 53.050 0.220 0.000 0.885 245 N CB 0.000 38.682 38.487 0.324 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667