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 1k1j_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.117 176.117 -0.001 0.000 1.063 16 I CA 0.000 61.304 61.300 0.007 0.000 1.566 16 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 17 V N 4.018 123.943 119.914 0.018 0.000 2.427 17 V HA 0.687 4.849 4.120 0.070 0.000 0.286 17 V C 1.118 177.220 176.094 0.013 0.000 1.034 17 V CA 0.484 62.789 62.300 0.010 0.000 0.893 17 V CB 1.301 33.133 31.823 0.016 0.000 0.982 17 V HN 1.145 nan 8.190 nan 0.000 0.452 18 G N 3.535 112.335 108.800 0.001 0.000 2.160 18 G HA2 -0.153 3.849 3.960 0.070 0.000 0.251 18 G HA3 -0.153 3.849 3.960 0.070 0.000 0.251 18 G C 0.481 175.395 174.900 0.024 0.000 1.008 18 G CA 0.255 45.352 45.100 -0.005 0.000 0.724 18 G HN 1.293 nan 8.290 nan 0.000 0.514 19 G N -0.753 108.065 108.800 0.029 0.000 2.606 19 G HA2 0.874 4.877 3.960 0.070 0.000 0.262 19 G HA3 0.874 4.877 3.960 0.070 0.000 0.262 19 G C -0.373 174.600 174.900 0.121 0.000 1.394 19 G CA -0.384 44.748 45.100 0.052 0.000 1.044 19 G HN 1.357 nan 8.290 nan 0.000 0.553 20 Y N -3.342 116.937 120.300 -0.035 0.000 2.588 20 Y HA 0.646 5.241 4.550 0.075 0.000 0.343 20 Y C -0.173 175.699 175.900 -0.047 0.000 1.065 20 Y CA -1.454 56.625 58.100 -0.035 0.000 1.038 20 Y CB 0.489 38.931 38.460 -0.029 0.000 1.297 20 Y HN 0.428 nan 8.280 nan 0.000 0.467 21 T N 1.927 116.508 114.554 0.045 0.000 2.793 21 T HA 0.044 4.436 4.350 0.070 0.000 0.289 21 T C 0.926 175.606 174.700 -0.034 0.000 0.956 21 T CA -0.050 62.027 62.100 -0.038 0.000 1.177 21 T CB 0.069 68.951 68.868 0.024 0.000 0.897 21 T HN 0.920 nan 8.240 nan 0.000 0.533 22 c N 2.787 121.267 118.600 -0.200 0.000 2.413 22 c HA 0.318 4.930 4.570 0.070 0.000 0.277 22 c C 1.701 175.787 174.090 -0.007 0.000 1.228 22 c CA 0.581 56.817 56.329 -0.155 0.000 1.731 22 c CB -1.597 40.770 42.510 -0.239 0.000 2.042 22 c HN 1.236 nan 8.230 nan 0.000 0.468 23 G N -0.991 107.793 108.800 -0.027 0.000 2.764 23 G HA2 0.454 4.456 3.960 0.070 0.000 0.678 23 G HA3 0.454 4.456 3.960 0.070 0.000 0.678 23 G C -0.533 174.361 174.900 -0.011 0.000 1.341 23 G CA -0.461 44.642 45.100 0.005 0.000 0.836 23 G HN 1.048 nan 8.290 nan 0.000 0.632 24 A N 2.383 125.207 122.820 0.007 0.000 2.573 24 A HA 0.430 4.792 4.320 0.070 0.000 0.250 24 A C 1.523 179.109 177.584 0.004 0.000 1.049 24 A CA 1.242 53.288 52.037 0.014 0.000 0.767 24 A CB -0.239 18.776 19.000 0.025 0.000 0.965 24 A HN 2.010 nan 8.150 nan 0.000 0.514 25 N N 0.965 119.664 118.700 -0.000 0.000 2.708 25 N HA -0.208 4.574 4.740 0.070 0.000 0.251 25 N C 0.917 176.407 175.510 -0.033 0.000 1.123 25 N CA 1.653 54.696 53.050 -0.012 0.000 0.739 25 N CB -1.845 36.646 38.487 0.007 0.000 1.113 25 N HN 1.084 nan 8.380 nan 0.000 0.561 26 T N -3.883 110.641 114.554 -0.049 0.000 3.088 26 T HA 0.190 4.582 4.350 0.070 0.000 0.259 26 T C 0.879 175.526 174.700 -0.088 0.000 1.122 26 T CA 0.504 62.579 62.100 -0.042 0.000 1.095 26 T CB 0.404 69.261 68.868 -0.018 0.000 0.930 26 T HN 0.046 nan 8.240 nan 0.000 0.508 27 V N 3.712 123.509 119.914 -0.194 0.000 2.320 27 V HA 0.285 4.447 4.120 0.070 0.000 0.257 27 V C -1.564 174.235 176.094 -0.491 0.000 0.996 27 V CA -1.668 60.367 62.300 -0.443 0.000 0.928 27 V CB 1.177 32.699 31.823 -0.503 0.000 1.169 27 V HN 0.184 nan 8.190 nan 0.000 0.475 28 P HA -0.166 nan 4.420 nan 0.000 0.223 28 P C 0.964 178.224 177.300 -0.066 0.000 1.144 28 P CA 1.363 64.400 63.100 -0.105 0.000 0.783 28 P CB 0.065 31.776 31.700 0.018 0.000 0.771 29 Y N -1.580 118.746 120.300 0.044 0.000 2.466 29 Y HA 0.414 5.011 4.550 0.078 0.000 0.272 29 Y C 1.165 177.105 175.900 0.067 0.000 1.169 29 Y CA -1.154 56.978 58.100 0.054 0.000 1.285 29 Y CB -1.256 37.231 38.460 0.045 0.000 1.078 29 Y HN -0.153 nan 8.280 nan 0.000 0.523 30 Q N 2.066 121.711 119.800 -0.259 0.000 2.313 30 Q HA 0.425 4.807 4.340 0.070 0.000 0.266 30 Q C -1.174 174.910 176.000 0.139 0.000 0.989 30 Q CA -0.108 55.660 55.803 -0.059 0.000 0.890 30 Q CB 1.073 29.677 28.738 -0.223 0.000 1.200 30 Q HN 0.248 nan 8.270 nan 0.000 0.396 31 V N 3.267 123.304 119.914 0.206 0.000 2.769 31 V HA 0.569 4.731 4.120 0.070 0.000 0.312 31 V C -0.725 175.512 176.094 0.238 0.000 1.061 31 V CA -0.762 61.648 62.300 0.184 0.000 0.931 31 V CB 2.222 34.105 31.823 0.100 0.000 1.010 31 V HN 0.820 nan 8.190 nan 0.000 0.433 32 S N 4.303 120.037 115.700 0.056 0.000 2.456 32 S HA 0.635 5.147 4.470 0.070 0.000 0.316 32 S C -0.820 173.621 174.600 -0.265 0.000 1.089 32 S CA -0.611 57.538 58.200 -0.085 0.000 1.101 32 S CB 0.414 63.335 63.200 -0.465 0.000 0.995 32 S HN 0.546 nan 8.310 nan 0.000 0.468 33 L N 5.695 126.621 121.223 -0.495 0.000 2.281 33 L HA 0.468 4.850 4.340 0.070 0.000 0.285 33 L C 0.728 177.050 176.870 -0.913 0.000 1.074 33 L CA -0.516 53.873 54.840 -0.752 0.000 0.817 33 L CB 0.621 42.009 42.059 -1.119 0.000 1.168 33 L HN 0.660 nan 8.230 nan 0.000 0.434 38 G N 0.591 109.292 108.800 -0.165 0.000 2.176 38 G HA2 -0.076 3.926 3.960 0.070 0.000 0.232 38 G HA3 -0.076 3.926 3.960 0.070 0.000 0.232 38 G C -0.173 174.816 174.900 0.149 0.000 0.986 38 G CA 0.685 45.792 45.100 0.013 0.000 0.643 38 G HN 2.125 nan 8.290 nan 0.000 0.522 39 Y N -2.867 117.404 120.300 -0.048 0.000 2.717 39 Y HA 0.652 5.238 4.550 0.061 0.000 0.345 39 Y C -0.635 175.257 175.900 -0.013 0.000 1.187 39 Y CA -1.336 56.737 58.100 -0.045 0.000 1.128 39 Y CB 0.081 38.516 38.460 -0.043 0.000 1.360 39 Y HN 0.509 nan 8.280 nan 0.000 0.467 40 H N 2.571 121.582 119.070 -0.098 0.000 2.767 40 H HA 0.409 5.020 4.556 0.092 0.000 0.316 40 H C -0.088 175.219 175.328 -0.034 0.000 1.059 40 H CA 0.065 55.975 56.048 -0.229 0.000 1.461 40 H CB 0.637 30.229 29.762 -0.284 0.000 1.475 40 H HN 0.650 nan 8.280 nan 0.000 0.531 41 F N 1.173 120.707 119.950 -0.693 0.000 2.789 41 F HA 0.454 5.024 4.527 0.072 0.000 0.320 41 F C -0.445 175.116 175.800 -0.398 0.000 1.079 41 F CA -0.705 57.071 58.000 -0.374 0.000 1.205 41 F CB -0.001 38.857 39.000 -0.238 0.000 1.046 41 F HN 0.450 nan 8.300 nan 0.000 0.586 42 c N 0.291 118.225 118.600 -1.110 0.000 3.306 42 c HA 0.753 5.365 4.570 0.070 0.000 0.335 42 c C 0.553 174.387 174.090 -0.427 0.000 1.382 42 c CA -0.566 55.428 56.329 -0.559 0.000 1.254 42 c CB 1.183 43.453 42.510 -0.401 0.000 1.555 42 c HN 0.688 nan 8.230 nan 0.000 0.463 43 G N -0.299 108.479 108.800 -0.036 0.000 2.705 43 G HA2 0.860 4.862 3.960 0.070 0.000 0.299 43 G HA3 0.860 4.862 3.960 0.070 0.000 0.299 43 G C -0.364 174.560 174.900 0.041 0.000 1.315 43 G CA 0.119 45.306 45.100 0.145 0.000 1.045 43 G HN 1.490 nan 8.290 nan 0.000 0.517 44 G N -1.865 106.997 108.800 0.104 0.000 2.506 44 G HA2 0.528 4.530 3.960 0.070 0.000 0.292 44 G HA3 0.528 4.530 3.960 0.070 0.000 0.292 44 G C -1.426 173.561 174.900 0.145 0.000 1.425 44 G CA -0.289 44.863 45.100 0.087 0.000 0.788 44 G HN 0.920 nan 8.290 nan 0.000 0.490 45 S N -0.557 115.235 115.700 0.153 0.000 2.557 45 S HA 0.500 5.013 4.470 0.070 0.000 0.291 45 S C -0.832 173.876 174.600 0.181 0.000 1.116 45 S CA -0.505 57.822 58.200 0.211 0.000 0.992 45 S CB 1.732 65.052 63.200 0.201 0.000 1.028 45 S HN 0.759 nan 8.310 nan 0.000 0.484 46 L N 5.015 126.360 121.223 0.203 0.000 2.369 46 L HA 0.411 4.793 4.340 0.070 0.000 0.279 46 L C 0.707 177.669 176.870 0.154 0.000 1.108 46 L CA 0.220 55.161 54.840 0.168 0.000 0.852 46 L CB 0.026 42.180 42.059 0.159 0.000 1.169 46 L HN 0.820 nan 8.230 nan 0.000 0.452 47 I N 1.142 121.799 120.570 0.145 0.000 3.941 47 I HA 0.398 4.610 4.170 0.070 0.000 0.321 47 I C -0.144 176.036 176.117 0.105 0.000 1.284 47 I CA -0.141 61.222 61.300 0.105 0.000 1.226 47 I CB -0.110 37.941 38.000 0.086 0.000 1.045 47 I HN 0.703 nan 8.210 nan 0.000 0.420 48 N N -0.454 118.333 118.700 0.144 0.000 3.185 48 N HA 0.056 4.838 4.740 0.070 0.000 0.238 48 N C 0.356 175.951 175.510 0.140 0.000 1.451 48 N CA -0.080 53.052 53.050 0.136 0.000 0.888 48 N CB 0.670 39.245 38.487 0.147 0.000 1.413 48 N HN -0.080 nan 8.380 nan 0.000 0.511 49 S N -1.301 114.464 115.700 0.110 0.000 2.462 49 S HA -0.231 4.281 4.470 0.070 0.000 0.243 49 S C 0.922 175.555 174.600 0.056 0.000 1.003 49 S CA 1.671 59.917 58.200 0.077 0.000 0.970 49 S CB -0.362 62.873 63.200 0.058 0.000 0.762 49 S HN 0.715 nan 8.310 nan 0.000 0.510 50 Q N -1.367 118.483 119.800 0.082 0.000 2.103 50 Q HA 0.313 4.695 4.340 0.070 0.000 0.219 50 Q C -1.467 174.399 176.000 -0.223 0.000 0.784 50 Q CA -0.441 55.320 55.803 -0.070 0.000 1.014 50 Q CB 0.773 29.445 28.738 -0.110 0.000 1.183 50 Q HN 0.648 nan 8.270 nan 0.000 0.469 51 W N 0.064 121.373 121.300 0.015 0.000 2.839 51 W HA 0.578 5.280 4.660 0.070 0.000 0.334 51 W C -0.969 175.567 176.519 0.027 0.000 1.064 51 W CA -0.654 56.699 57.345 0.013 0.000 1.236 51 W CB 1.694 31.154 29.460 -0.000 0.000 1.405 51 W HN -0.294 nan 8.180 nan 0.000 0.478 52 V N 3.914 123.993 119.914 0.274 0.000 2.555 52 V HA 0.533 4.695 4.120 0.070 0.000 0.302 52 V C -0.773 175.444 176.094 0.204 0.000 1.038 52 V CA -1.161 61.250 62.300 0.186 0.000 0.887 52 V CB 1.743 33.627 31.823 0.101 0.000 0.991 52 V HN 0.318 nan 8.190 nan 0.000 0.434 53 V N 4.241 124.254 119.914 0.164 0.000 2.483 53 V HA 0.864 5.026 4.120 0.070 0.000 0.295 53 V C -0.033 176.123 176.094 0.104 0.000 1.035 53 V CA 0.526 62.914 62.300 0.146 0.000 0.896 53 V CB 1.833 33.735 31.823 0.133 0.000 0.986 53 V HN 1.044 nan 8.190 nan 0.000 0.447 54 S N 4.420 120.167 115.700 0.079 0.000 2.880 54 S HA 0.879 5.391 4.470 0.070 0.000 0.308 54 S C -0.543 174.045 174.600 -0.021 0.000 1.195 54 S CA -0.025 58.191 58.200 0.026 0.000 0.866 54 S CB 1.622 64.824 63.200 0.003 0.000 1.254 54 S HN 1.500 nan 8.310 nan 0.000 0.571 55 A N 0.587 123.349 122.820 -0.097 0.000 2.310 55 A HA 0.748 5.110 4.320 0.070 0.000 0.299 55 A C 1.114 178.564 177.584 -0.224 0.000 1.147 55 A CA 0.147 52.075 52.037 -0.181 0.000 0.818 55 A CB 0.487 19.294 19.000 -0.321 0.000 1.096 55 A HN 1.331 nan 8.150 nan 0.000 0.495 56 A N 1.002 123.637 122.820 -0.308 0.000 2.019 56 A HA -0.147 4.215 4.320 0.070 0.000 0.219 56 A C 1.706 179.025 177.584 -0.443 0.000 1.164 56 A CA 1.708 53.459 52.037 -0.477 0.000 0.644 56 A CB -0.955 17.469 19.000 -0.959 0.000 0.805 56 A HN 1.082 nan 8.150 nan 0.000 0.449 57 H N -2.506 116.363 119.070 -0.334 0.000 2.563 57 H HA 0.023 4.621 4.556 0.069 0.000 0.272 57 H C 1.150 176.515 175.328 0.062 0.000 1.005 57 H CA 1.068 57.087 56.048 -0.049 0.000 1.171 57 H CB -0.391 29.430 29.762 0.099 0.000 1.351 57 H HN 0.398 nan 8.280 nan 0.000 0.602 58 c N 0.791 119.321 118.600 -0.116 0.000 2.697 58 c HA 0.075 4.687 4.570 0.070 0.000 0.267 58 c C 0.767 174.948 174.090 0.152 0.000 1.278 58 c CA -0.654 55.704 56.329 0.048 0.000 1.708 58 c CB -1.903 40.591 42.510 -0.027 0.000 1.860 58 c HN 0.583 nan 8.230 nan 0.000 0.589 59 Y N 3.309 123.614 120.300 0.009 0.000 2.810 59 Y HA 0.211 4.804 4.550 0.072 0.000 0.332 59 Y C 0.355 176.241 175.900 -0.023 0.000 1.243 59 Y CA 1.063 59.169 58.100 0.011 0.000 1.537 59 Y CB 0.046 38.501 38.460 -0.009 0.000 1.265 59 Y HN 0.316 nan 8.280 nan 0.000 0.572 60 K N 3.802 123.560 120.400 -1.069 0.000 2.578 60 K HA 0.417 4.779 4.320 0.070 0.000 0.269 60 K C -1.296 174.806 176.600 -0.829 0.000 0.941 60 K CA -0.537 55.239 56.287 -0.852 0.000 0.847 60 K CB 1.177 33.259 32.500 -0.698 0.000 1.397 60 K HN 0.689 nan 8.250 nan 0.000 0.422 61 S N 0.664 116.043 115.700 -0.534 0.000 2.652 61 S HA 0.583 5.095 4.470 0.070 0.000 0.270 61 S C 0.680 175.151 174.600 -0.216 0.000 1.243 61 S CA 0.244 58.268 58.200 -0.293 0.000 0.999 61 S CB 1.166 64.285 63.200 -0.135 0.000 0.973 61 S HN 1.290 nan 8.310 nan 0.000 0.544 62 G N 0.734 109.453 108.800 -0.136 0.000 2.333 62 G HA2 -0.197 3.805 3.960 0.070 0.000 0.296 62 G HA3 -0.197 3.805 3.960 0.070 0.000 0.296 62 G C -0.301 174.531 174.900 -0.113 0.000 1.059 62 G CA 0.046 45.079 45.100 -0.110 0.000 1.050 62 G HN 0.793 nan 8.290 nan 0.000 0.508 63 I N -0.004 120.512 120.570 -0.089 0.000 2.359 63 I HA 0.348 4.560 4.170 0.070 0.000 0.294 63 I C 0.517 176.593 176.117 -0.068 0.000 0.987 63 I CA -0.492 60.785 61.300 -0.037 0.000 1.225 63 I CB 1.754 39.761 38.000 0.011 0.000 1.366 63 I HN 0.331 nan 8.210 nan 0.000 0.466 64 Q N 5.859 125.599 119.800 -0.102 0.000 2.322 64 Q HA 0.459 4.841 4.340 0.070 0.000 0.265 64 Q C -1.546 174.348 176.000 -0.176 0.000 0.985 64 Q CA -0.694 55.025 55.803 -0.140 0.000 0.849 64 Q CB 2.057 30.677 28.738 -0.196 0.000 1.274 64 Q HN 0.477 nan 8.270 nan 0.000 0.449 65 V N 5.097 124.936 119.914 -0.126 0.000 2.432 65 V HA 0.393 4.555 4.120 0.070 0.000 0.275 65 V C -0.108 175.934 176.094 -0.086 0.000 1.043 65 V CA -0.338 61.895 62.300 -0.112 0.000 0.925 65 V CB 1.150 32.938 31.823 -0.059 0.000 0.985 65 V HN 0.728 nan 8.190 nan 0.000 0.466 66 R N 5.412 125.841 120.500 -0.118 0.000 2.288 66 R HA 0.561 4.943 4.340 0.070 0.000 0.326 66 R C -1.035 175.294 176.300 0.049 0.000 0.959 66 R CA -0.676 55.404 56.100 -0.034 0.000 0.834 66 R CB 1.225 31.381 30.300 -0.241 0.000 1.157 66 R HN 0.462 nan 8.270 nan 0.000 0.470 70 E N 0.149 120.447 120.200 0.162 0.000 2.248 70 E HA 0.490 4.882 4.350 0.070 0.000 0.272 70 E C -0.078 176.716 176.600 0.323 0.000 1.008 70 E CA -0.362 56.153 56.400 0.193 0.000 0.856 70 E CB 2.767 32.508 29.700 0.068 0.000 1.120 70 E HN 0.195 nan 8.360 nan 0.000 0.397 71 D N 0.249 120.813 120.400 0.274 0.000 2.912 71 D HA -0.056 4.626 4.640 0.070 0.000 0.170 71 D C -0.292 176.210 176.300 0.336 0.000 1.484 71 D CA -0.138 54.032 54.000 0.284 0.000 1.542 71 D CB 0.174 41.055 40.800 0.134 0.000 1.344 71 D HN 0.256 nan 8.370 nan 0.000 0.222 72 N N 1.357 120.160 118.700 0.172 0.000 2.401 72 N HA 0.096 4.878 4.740 0.070 0.000 0.255 72 N C 1.279 176.808 175.510 0.032 0.000 1.110 72 N CA -0.072 53.050 53.050 0.121 0.000 0.949 72 N CB 0.502 39.035 38.487 0.077 0.000 1.110 72 N HN 0.469 nan 8.380 nan 0.000 0.490 73 I N 0.520 121.040 120.570 -0.085 0.000 3.001 73 I HA -0.017 4.195 4.170 0.070 0.000 0.268 73 I C 0.723 176.766 176.117 -0.123 0.000 1.267 73 I CA 0.684 61.830 61.300 -0.256 0.000 1.472 73 I CB -0.069 37.553 38.000 -0.630 0.000 1.089 73 I HN 0.264 nan 8.210 nan 0.000 0.468 74 N N 1.038 119.709 118.700 -0.048 0.000 2.325 74 N HA 0.187 4.969 4.740 0.070 0.000 0.182 74 N C 0.104 175.623 175.510 0.014 0.000 1.088 74 N CA 0.363 53.405 53.050 -0.013 0.000 0.879 74 N CB 1.434 39.922 38.487 0.002 0.000 0.983 74 N HN 0.204 nan 8.380 nan 0.000 0.471 75 V N 1.508 121.435 119.914 0.023 0.000 2.555 75 V HA 0.295 4.457 4.120 0.070 0.000 0.302 75 V C 0.086 176.203 176.094 0.038 0.000 1.038 75 V CA -0.795 61.524 62.300 0.031 0.000 0.887 75 V CB 2.746 34.585 31.823 0.028 0.000 0.991 75 V HN -0.259 nan 8.190 nan 0.000 0.434 76 V N 4.561 124.494 119.914 0.032 0.000 2.389 76 V HA 0.230 4.392 4.120 0.070 0.000 0.264 76 V C 0.859 176.951 176.094 -0.003 0.000 1.049 76 V CA 0.149 62.456 62.300 0.012 0.000 0.932 76 V CB 0.671 32.486 31.823 -0.015 0.000 1.011 76 V HN 1.048 nan 8.190 nan 0.000 0.475 77 E N 3.602 123.801 120.200 -0.001 0.000 2.473 77 E HA 0.447 4.839 4.350 0.070 0.000 0.204 77 E C 0.907 177.498 176.600 -0.014 0.000 0.994 77 E CA 0.421 56.821 56.400 0.000 0.000 0.945 77 E CB 0.997 30.707 29.700 0.017 0.000 0.990 77 E HN 0.900 nan 8.360 nan 0.000 0.493 78 G N 1.501 110.281 108.800 -0.033 0.000 2.587 78 G HA2 -0.163 3.839 3.960 0.070 0.000 0.686 78 G HA3 -0.163 3.839 3.960 0.070 0.000 0.686 78 G C -0.101 174.779 174.900 -0.035 0.000 1.236 78 G CA -0.428 44.646 45.100 -0.044 0.000 0.820 78 G HN 0.047 nan 8.290 nan 0.000 0.645 79 N N -1.575 117.099 118.700 -0.043 0.000 2.980 79 N HA -0.144 4.638 4.740 0.070 0.000 0.219 79 N C 0.476 175.968 175.510 -0.030 0.000 0.883 79 N CA 2.127 55.161 53.050 -0.026 0.000 1.018 79 N CB -0.864 37.623 38.487 -0.001 0.000 1.041 79 N HN 0.925 nan 8.380 nan 0.000 0.592 80 E N 1.140 121.298 120.200 -0.070 0.000 2.373 80 E HA 0.380 4.772 4.350 0.070 0.000 0.263 80 E C 0.121 176.634 176.600 -0.144 0.000 1.073 80 E CA 0.355 56.708 56.400 -0.079 0.000 0.894 80 E CB 0.657 30.255 29.700 -0.169 0.000 1.008 80 E HN 0.113 nan 8.360 nan 0.000 0.420 81 Q N 1.604 121.390 119.800 -0.023 0.000 2.295 81 Q HA 0.310 4.692 4.340 0.070 0.000 0.259 81 Q C -1.366 174.778 176.000 0.240 0.000 0.966 81 Q CA -0.543 55.259 55.803 -0.001 0.000 0.763 81 Q CB 1.128 29.881 28.738 0.024 0.000 1.283 81 Q HN 0.366 nan 8.270 nan 0.000 0.445 82 F N 3.652 123.578 119.950 -0.039 0.000 2.385 82 F HA 0.527 5.087 4.527 0.055 0.000 0.360 82 F C 0.134 175.906 175.800 -0.047 0.000 1.122 82 F CA -1.122 56.848 58.000 -0.049 0.000 1.090 82 F CB 0.500 39.470 39.000 -0.050 0.000 1.150 82 F HN 0.338 nan 8.300 nan 0.000 0.472 83 I N 1.979 122.624 120.570 0.125 0.000 2.498 83 I HA 0.279 4.491 4.170 0.070 0.000 0.290 83 I C 0.011 176.123 176.117 -0.009 0.000 1.032 83 I CA -0.611 60.713 61.300 0.040 0.000 1.073 83 I CB 2.181 40.188 38.000 0.013 0.000 1.251 83 I HN 0.299 nan 8.210 nan 0.000 0.426 84 S N 3.459 119.147 115.700 -0.021 0.000 2.592 84 S HA 0.523 5.035 4.470 0.070 0.000 0.271 84 S C 0.239 174.801 174.600 -0.063 0.000 1.326 84 S CA -0.645 57.528 58.200 -0.045 0.000 1.024 84 S CB 1.352 64.529 63.200 -0.038 0.000 0.921 84 S HN 0.688 nan 8.310 nan 0.000 0.527 85 A N 1.706 124.485 122.820 -0.068 0.000 2.363 85 A HA 0.440 4.802 4.320 0.070 0.000 0.270 85 A C 1.185 178.722 177.584 -0.078 0.000 1.121 85 A CA -0.366 51.622 52.037 -0.080 0.000 0.800 85 A CB 0.195 19.160 19.000 -0.059 0.000 1.052 85 A HN 0.881 nan 8.150 nan 0.000 0.493 86 S N 1.233 116.868 115.700 -0.109 0.000 2.456 86 S HA 0.161 4.673 4.470 0.070 0.000 0.224 86 S C 0.479 175.043 174.600 -0.062 0.000 1.035 86 S CA 0.637 58.784 58.200 -0.090 0.000 0.940 86 S CB -0.248 62.881 63.200 -0.119 0.000 0.799 86 S HN 0.916 nan 8.310 nan 0.000 0.508 87 K N 0.183 120.540 120.400 -0.072 0.000 2.572 87 K HA 0.522 4.884 4.320 0.070 0.000 0.263 87 K C -1.889 174.737 176.600 0.043 0.000 0.932 87 K CA -0.592 55.696 56.287 0.001 0.000 0.838 87 K CB 1.482 33.984 32.500 0.004 0.000 1.366 87 K HN -0.059 nan 8.250 nan 0.000 0.425 88 S N 3.052 118.839 115.700 0.145 0.000 2.530 88 S HA 0.456 4.968 4.470 0.070 0.000 0.322 88 S C -0.257 174.472 174.600 0.215 0.000 1.085 88 S CA -0.774 57.558 58.200 0.219 0.000 1.096 88 S CB 0.348 63.755 63.200 0.345 0.000 0.988 88 S HN 0.489 nan 8.310 nan 0.000 0.466 89 I N 3.502 124.205 120.570 0.222 0.000 2.307 89 I HA 0.253 4.465 4.170 0.070 0.000 0.287 89 I C -0.306 175.954 176.117 0.238 0.000 1.054 89 I CA -0.621 60.803 61.300 0.207 0.000 1.218 89 I CB 0.837 38.974 38.000 0.229 0.000 1.398 89 I HN 0.254 nan 8.210 nan 0.000 0.475 90 V N 5.663 125.644 119.914 0.112 0.000 2.686 90 V HA 0.025 4.187 4.120 0.070 0.000 0.295 90 V C 0.798 176.979 176.094 0.146 0.000 1.055 90 V CA -0.421 61.918 62.300 0.066 0.000 1.050 90 V CB 0.872 32.630 31.823 -0.108 0.000 0.984 90 V HN 0.590 nan 8.190 nan 0.000 0.482 91 H N 6.983 126.051 119.070 -0.003 0.000 3.070 91 H HA 0.014 4.612 4.556 0.070 0.000 0.313 91 H C -1.667 173.646 175.328 -0.024 0.000 0.997 91 H CA -0.974 54.963 56.048 -0.185 0.000 1.438 91 H CB 1.446 30.890 29.762 -0.530 0.000 1.455 91 H HN 0.423 nan 8.280 nan 0.000 0.575 92 P HA -0.120 nan 4.420 nan 0.000 0.217 92 P C 0.669 177.974 177.300 0.008 0.000 1.148 92 P CA 1.389 64.428 63.100 -0.101 0.000 0.828 92 P CB 0.346 31.969 31.700 -0.130 0.000 0.783 93 S N -2.809 112.966 115.700 0.125 0.000 2.582 93 S HA 0.087 4.599 4.470 0.070 0.000 0.234 93 S C 0.160 174.876 174.600 0.193 0.000 0.961 93 S CA -0.540 57.771 58.200 0.184 0.000 0.953 93 S CB -0.857 62.464 63.200 0.202 0.000 0.800 93 S HN 0.140 nan 8.310 nan 0.000 0.471 94 Y N 3.723 124.081 120.300 0.097 0.000 2.620 94 Y HA 0.256 4.848 4.550 0.071 0.000 0.330 94 Y C 0.064 175.964 175.900 -0.001 0.000 1.186 94 Y CA -0.525 57.589 58.100 0.023 0.000 1.467 94 Y CB 0.219 38.690 38.460 0.018 0.000 1.262 94 Y HN 0.049 nan 8.280 nan 0.000 0.550 95 N N 3.750 122.076 118.700 -0.623 0.000 2.476 95 N HA 0.077 4.859 4.740 0.070 0.000 0.257 95 N C 0.182 175.137 175.510 -0.926 0.000 0.970 95 N CA 0.224 52.904 53.050 -0.618 0.000 0.938 95 N CB 1.400 39.710 38.487 -0.294 0.000 1.144 95 N HN 0.810 nan 8.380 nan 0.000 0.500 96 S N 2.727 117.883 115.700 -0.907 0.000 2.507 96 S HA -0.070 4.442 4.470 0.070 0.000 0.235 96 S C 1.115 175.537 174.600 -0.297 0.000 0.988 96 S CA 0.753 58.621 58.200 -0.553 0.000 0.944 96 S CB -0.116 62.944 63.200 -0.232 0.000 0.762 96 S HN 0.636 nan 8.310 nan 0.000 0.526 97 N N 1.363 119.890 118.700 -0.288 0.000 2.278 97 N HA -0.017 4.765 4.740 0.070 0.000 0.181 97 N C 1.888 177.227 175.510 -0.285 0.000 1.023 97 N CA 1.412 54.322 53.050 -0.233 0.000 0.862 97 N CB -0.209 38.170 38.487 -0.180 0.000 1.003 97 N HN 0.639 nan 8.380 nan 0.000 0.431 98 T N -1.110 113.277 114.554 -0.279 0.000 3.054 98 T HA 0.188 4.580 4.350 0.070 0.000 0.259 98 T C 0.966 175.459 174.700 -0.344 0.000 1.092 98 T CA 0.104 62.028 62.100 -0.293 0.000 1.121 98 T CB -0.125 68.633 68.868 -0.184 0.000 0.912 98 T HN 0.187 nan 8.240 nan 0.000 0.489 99 L N 0.006 121.065 121.223 -0.274 0.000 4.291 99 L HA -0.168 4.214 4.340 0.070 0.000 0.413 99 L C 0.163 177.063 176.870 0.051 0.000 1.162 99 L CA 0.129 54.914 54.840 -0.091 0.000 0.961 99 L CB -2.446 39.468 42.059 -0.242 0.000 2.095 99 L HN 0.405 nan 8.230 nan 0.000 0.838 100 N N 1.508 120.197 118.700 -0.019 0.000 2.518 100 N HA 0.203 4.985 4.740 0.070 0.000 0.266 100 N C 0.616 176.180 175.510 0.091 0.000 1.196 100 N CA 0.944 54.020 53.050 0.043 0.000 0.947 100 N CB 0.312 38.798 38.487 -0.002 0.000 1.098 100 N HN 0.267 nan 8.380 nan 0.000 0.450 101 N N 0.325 119.068 118.700 0.071 0.000 2.758 101 N HA -0.215 4.567 4.740 0.070 0.000 0.248 101 N C -1.558 173.925 175.510 -0.045 0.000 1.076 101 N CA 0.448 53.443 53.050 -0.091 0.000 0.696 101 N CB -0.930 37.448 38.487 -0.182 0.000 0.979 101 N HN 0.588 nan 8.380 nan 0.000 0.550 102 D N 1.328 121.745 120.400 0.027 0.000 2.608 102 D HA 0.350 5.032 4.640 0.070 0.000 0.224 102 D C -0.476 175.718 176.300 -0.177 0.000 1.123 102 D CA 0.181 54.185 54.000 0.008 0.000 1.030 102 D CB 0.022 40.930 40.800 0.180 0.000 1.093 102 D HN 0.457 nan 8.370 nan 0.000 0.497 103 I N 1.924 122.323 120.570 -0.285 0.000 2.692 103 I HA 0.414 4.626 4.170 0.070 0.000 0.293 103 I C -1.792 174.275 176.117 -0.085 0.000 1.200 103 I CA -0.898 60.257 61.300 -0.242 0.000 1.036 103 I CB 1.744 39.447 38.000 -0.496 0.000 1.258 103 I HN 0.107 nan 8.210 nan 0.000 0.421 104 M N 7.320 126.943 119.600 0.039 0.000 2.433 104 M HA 0.520 5.042 4.480 0.070 0.000 0.290 104 M C -2.276 174.159 176.300 0.225 0.000 1.173 104 M CA -0.701 54.690 55.300 0.152 0.000 0.905 104 M CB 2.009 34.656 32.600 0.077 0.000 1.692 104 M HN 0.492 nan 8.290 nan 0.000 0.462 105 L N 5.107 126.511 121.223 0.301 0.000 2.317 105 L HA 0.642 5.024 4.340 0.070 0.000 0.281 105 L C -0.892 176.184 176.870 0.344 0.000 1.024 105 L CA -0.203 54.833 54.840 0.327 0.000 0.810 105 L CB 1.805 44.028 42.059 0.274 0.000 1.240 105 L HN 0.637 nan 8.230 nan 0.000 0.427 106 I N 3.158 123.910 120.570 0.303 0.000 2.436 106 I HA 0.383 4.595 4.170 0.070 0.000 0.289 106 I C -0.159 175.894 176.117 -0.106 0.000 1.010 106 I CA -0.805 60.563 61.300 0.115 0.000 1.098 106 I CB 1.799 39.834 38.000 0.058 0.000 1.266 106 I HN 0.475 nan 8.210 nan 0.000 0.434 107 K N 6.880 127.014 120.400 -0.443 0.000 2.183 107 K HA 0.553 4.915 4.320 0.070 0.000 0.274 107 K C -0.923 175.383 176.600 -0.491 0.000 1.009 107 K CA -0.603 55.096 56.287 -0.979 0.000 0.888 107 K CB 1.170 32.915 32.500 -1.259 0.000 1.078 107 K HN 0.565 nan 8.250 nan 0.000 0.459 108 L N 4.515 125.477 121.223 -0.435 0.000 2.371 108 L HA 0.145 4.527 4.340 0.070 0.000 0.272 108 L C 1.602 178.349 176.870 -0.205 0.000 1.124 108 L CA -0.070 54.630 54.840 -0.234 0.000 0.816 108 L CB 1.015 42.979 42.059 -0.158 0.000 1.129 108 L HN 0.787 nan 8.230 nan 0.000 0.448 109 K N 1.001 121.322 120.400 -0.132 0.000 2.147 109 K HA -0.062 4.300 4.320 0.070 0.000 0.205 109 K C 0.201 176.751 176.600 -0.083 0.000 1.049 109 K CA 0.899 57.126 56.287 -0.100 0.000 0.936 109 K CB 0.287 32.748 32.500 -0.065 0.000 0.722 109 K HN 0.655 nan 8.250 nan 0.000 0.446 110 S N -0.908 114.749 115.700 -0.072 0.000 2.599 110 S HA 0.586 5.098 4.470 0.070 0.000 0.287 110 S C -1.250 173.319 174.600 -0.052 0.000 1.105 110 S CA -0.949 57.221 58.200 -0.051 0.000 0.899 110 S CB 1.943 65.125 63.200 -0.030 0.000 1.100 110 S HN 0.296 nan 8.310 nan 0.000 0.482 111 A N 1.165 123.965 122.820 -0.033 0.000 2.401 111 A HA 0.695 5.057 4.320 0.070 0.000 0.259 111 A C 0.472 178.053 177.584 -0.005 0.000 1.103 111 A CA -0.346 51.680 52.037 -0.018 0.000 0.789 111 A CB -0.221 18.778 19.000 -0.002 0.000 1.035 111 A HN 1.084 nan 8.150 nan 0.000 0.491 112 A N 2.008 124.832 122.820 0.006 0.000 2.407 112 A HA 0.484 4.846 4.320 0.070 0.000 0.248 112 A C 0.825 178.420 177.584 0.019 0.000 1.082 112 A CA 0.333 52.380 52.037 0.017 0.000 0.785 112 A CB 0.108 19.127 19.000 0.031 0.000 1.020 112 A HN 1.422 nan 8.150 nan 0.000 0.489 113 S N 2.473 118.183 115.700 0.016 0.000 2.485 113 S HA 0.374 4.886 4.470 0.070 0.000 0.312 113 S C -0.077 174.537 174.600 0.022 0.000 1.102 113 S CA -0.533 57.675 58.200 0.014 0.000 1.066 113 S CB -1.124 62.078 63.200 0.004 0.000 1.102 113 S HN 0.479 nan 8.310 nan 0.000 0.519 114 L N 5.617 126.857 121.223 0.029 0.000 2.416 114 L HA 0.350 4.732 4.340 0.070 0.000 0.272 114 L C 0.504 177.392 176.870 0.030 0.000 1.161 114 L CA -0.335 54.527 54.840 0.036 0.000 0.845 114 L CB 0.120 42.205 42.059 0.043 0.000 1.119 114 L HN 0.825 nan 8.230 nan 0.000 0.464 115 N N -0.474 118.245 118.700 0.032 0.000 3.588 115 N HA 0.085 4.867 4.740 0.070 0.000 0.340 115 N C 0.114 175.642 175.510 0.031 0.000 1.609 115 N CA -0.386 52.680 53.050 0.026 0.000 0.811 115 N CB 0.607 39.105 38.487 0.018 0.000 2.184 115 N HN 0.158 nan 8.380 nan 0.000 0.577 116 S N -1.240 114.475 115.700 0.025 0.000 2.383 116 S HA 0.030 4.542 4.470 0.070 0.000 0.227 116 S C 1.132 175.748 174.600 0.027 0.000 1.026 116 S CA 1.172 59.388 58.200 0.026 0.000 0.981 116 S CB -0.324 62.888 63.200 0.020 0.000 0.818 116 S HN 0.479 nan 8.310 nan 0.000 0.472 117 R N -0.347 120.167 120.500 0.024 0.000 2.312 117 R HA 0.268 4.650 4.340 0.070 0.000 0.205 117 R C -0.675 175.642 176.300 0.027 0.000 0.904 117 R CA 0.104 56.216 56.100 0.021 0.000 1.052 117 R CB 0.867 31.178 30.300 0.017 0.000 1.014 117 R HN 0.166 nan 8.270 nan 0.000 0.503 118 V N 1.087 121.023 119.914 0.037 0.000 2.445 118 V HA 0.613 4.775 4.120 0.070 0.000 0.283 118 V C -0.697 175.436 176.094 0.066 0.000 1.014 118 V CA -0.770 61.560 62.300 0.050 0.000 0.852 118 V CB 1.311 33.162 31.823 0.046 0.000 1.021 118 V HN 0.197 nan 8.190 nan 0.000 0.435 119 A N 3.424 126.300 122.820 0.093 0.000 2.527 119 A HA 0.987 5.349 4.320 0.070 0.000 0.293 119 A C -0.076 177.605 177.584 0.162 0.000 1.117 119 A CA -0.368 51.737 52.037 0.113 0.000 0.723 119 A CB 2.086 21.154 19.000 0.112 0.000 1.313 119 A HN 0.928 nan 8.150 nan 0.000 0.411 120 S N -0.148 115.631 115.700 0.132 0.000 2.646 120 S HA 0.732 5.244 4.470 0.070 0.000 0.276 120 S C -0.340 174.311 174.600 0.086 0.000 1.222 120 S CA -0.383 57.893 58.200 0.127 0.000 1.014 120 S CB 1.099 64.353 63.200 0.090 0.000 0.991 120 S HN 1.126 nan 8.310 nan 0.000 0.533 121 I N 1.020 121.596 120.570 0.011 0.000 2.562 121 I HA 0.501 4.713 4.170 0.070 0.000 0.301 121 I C -0.175 175.888 176.117 -0.090 0.000 1.003 121 I CA -0.254 60.949 61.300 -0.161 0.000 1.127 121 I CB 2.027 39.718 38.000 -0.516 0.000 1.304 121 I HN 0.793 nan 8.210 nan 0.000 0.446 122 S N 6.302 121.945 115.700 -0.095 0.000 2.565 122 S HA 0.516 5.028 4.470 0.070 0.000 0.274 122 S C -0.223 174.347 174.600 -0.049 0.000 1.309 122 S CA -0.576 57.592 58.200 -0.053 0.000 1.043 122 S CB 0.505 63.680 63.200 -0.043 0.000 0.939 122 S HN 0.451 nan 8.310 nan 0.000 0.504 123 L N 4.607 125.817 121.223 -0.021 0.000 2.397 123 L HA 0.340 4.722 4.340 0.070 0.000 0.271 123 L C -1.739 175.127 176.870 -0.008 0.000 1.148 123 L CA -1.864 52.974 54.840 -0.003 0.000 0.825 123 L CB 0.273 42.339 42.059 0.012 0.000 1.117 123 L HN 0.390 nan 8.230 nan 0.000 0.456 124 P HA 0.113 nan 4.420 nan 0.000 0.272 124 P C -0.618 176.678 177.300 -0.006 0.000 1.223 124 P CA -0.316 62.777 63.100 -0.012 0.000 0.784 124 P CB 0.885 32.577 31.700 -0.013 0.000 0.923 128 c N 2.026 120.594 118.600 -0.053 0.000 2.604 128 c HA 0.828 5.440 4.570 0.070 0.000 0.396 128 c C 1.435 175.458 174.090 -0.112 0.000 1.282 128 c CA 0.164 56.443 56.329 -0.084 0.000 2.292 128 c CB -0.087 42.377 42.510 -0.078 0.000 2.633 128 c HN 1.108 nan 8.230 nan 0.000 0.620 129 A N 2.778 125.494 122.820 -0.174 0.000 2.340 129 A HA 0.610 4.972 4.320 0.070 0.000 0.268 129 A C 0.475 177.948 177.584 -0.185 0.000 1.100 129 A CA -0.189 51.739 52.037 -0.182 0.000 0.803 129 A CB 0.275 19.133 19.000 -0.237 0.000 1.043 129 A HN 1.053 nan 8.150 nan 0.000 0.488 133 G N 0.267 109.034 108.800 -0.055 0.000 2.284 133 G HA2 -0.113 3.889 3.960 0.070 0.000 0.230 133 G HA3 -0.113 3.889 3.960 0.070 0.000 0.230 133 G C 0.627 175.494 174.900 -0.055 0.000 1.021 133 G CA 0.684 45.754 45.100 -0.049 0.000 0.619 133 G HN 1.865 nan 8.290 nan 0.000 0.510 134 T N 1.933 116.446 114.554 -0.070 0.000 2.871 134 T HA 0.389 4.781 4.350 0.070 0.000 0.296 134 T C 0.331 174.992 174.700 -0.065 0.000 0.998 134 T CA 0.766 62.823 62.100 -0.071 0.000 1.162 134 T CB 1.351 70.160 68.868 -0.098 0.000 0.947 134 T HN 0.489 nan 8.240 nan 0.000 0.536 135 Q N 1.860 121.634 119.800 -0.043 0.000 2.267 135 Q HA 0.431 4.813 4.340 0.070 0.000 0.255 135 Q C -0.940 175.046 176.000 -0.023 0.000 0.923 135 Q CA -0.161 55.627 55.803 -0.025 0.000 0.925 135 Q CB 0.447 29.184 28.738 -0.000 0.000 1.195 135 Q HN 0.825 nan 8.270 nan 0.000 0.417 136 c N 2.572 121.160 118.600 -0.019 0.000 2.848 136 c HA 0.693 5.305 4.570 0.070 0.000 0.317 136 c C -1.112 172.987 174.090 0.015 0.000 1.260 136 c CA -1.056 55.263 56.329 -0.016 0.000 1.656 136 c CB 1.195 43.677 42.510 -0.046 0.000 2.174 136 c HN 0.836 nan 8.230 nan 0.000 0.479 137 L N 2.150 123.390 121.223 0.028 0.000 2.305 137 L HA 0.730 5.112 4.340 0.070 0.000 0.284 137 L C -0.836 176.051 176.870 0.028 0.000 1.013 137 L CA 0.007 54.877 54.840 0.051 0.000 0.819 137 L CB 0.391 42.501 42.059 0.084 0.000 1.227 137 L HN 0.587 nan 8.230 nan 0.000 0.417 138 I N 4.200 124.772 120.570 0.003 0.000 2.493 138 I HA 0.671 4.883 4.170 0.070 0.000 0.298 138 I C -0.232 175.856 176.117 -0.048 0.000 0.998 138 I CA -0.315 60.980 61.300 -0.009 0.000 1.137 138 I CB 1.966 39.964 38.000 -0.003 0.000 1.310 138 I HN 0.762 nan 8.210 nan 0.000 0.445 139 S N 3.008 118.673 115.700 -0.058 0.000 2.579 139 S HA 1.002 5.514 4.470 0.070 0.000 0.272 139 S C -0.554 173.934 174.600 -0.185 0.000 1.141 139 S CA -0.699 57.393 58.200 -0.179 0.000 0.843 139 S CB 2.375 65.421 63.200 -0.257 0.000 1.122 139 S HN 1.164 nan 8.310 nan 0.000 0.468 140 G N -0.359 108.232 108.800 -0.348 0.000 2.316 140 G HA2 0.376 4.378 3.960 0.070 0.000 0.296 140 G HA3 0.376 4.378 3.960 0.070 0.000 0.296 140 G C -1.476 173.198 174.900 -0.376 0.000 1.399 140 G CA -0.813 44.112 45.100 -0.291 0.000 0.833 140 G HN 0.656 nan 8.290 nan 0.000 0.565 141 W N 1.230 122.475 121.300 -0.091 0.000 3.067 141 W HA 0.405 5.070 4.660 0.008 0.000 0.417 141 W C 1.052 177.618 176.519 0.077 0.000 1.029 141 W CA -0.147 57.099 57.345 -0.164 0.000 1.992 141 W CB 0.893 30.002 29.460 -0.586 0.000 1.122 141 W HN 0.816 nan 8.180 nan 0.000 0.681 142 G N 1.175 110.182 108.800 0.345 0.000 2.611 142 G HA2 -0.074 3.928 3.960 0.070 0.000 0.273 142 G HA3 -0.074 3.928 3.960 0.070 0.000 0.273 142 G C 0.080 175.139 174.900 0.265 0.000 1.305 142 G CA -0.415 44.947 45.100 0.436 0.000 1.010 142 G HN -0.054 nan 8.290 nan 0.000 0.509 143 N N -0.656 118.085 118.700 0.067 0.000 2.356 143 N HA -0.027 4.755 4.740 0.070 0.000 0.252 143 N C 1.521 176.947 175.510 -0.139 0.000 1.241 143 N CA 0.816 53.645 53.050 -0.369 0.000 0.861 143 N CB 0.900 39.190 38.487 -0.328 0.000 1.075 143 N HN 0.484 nan 8.380 nan 0.000 0.461 144 T N -0.468 113.991 114.554 -0.158 0.000 3.069 144 T HA 0.231 4.623 4.350 0.070 0.000 0.252 144 T C 0.318 174.981 174.700 -0.062 0.000 1.053 144 T CA 0.159 62.216 62.100 -0.072 0.000 0.964 144 T CB 0.153 68.992 68.868 -0.048 0.000 1.005 144 T HN 0.329 nan 8.240 nan 0.000 0.532 145 K N 1.097 121.444 120.400 -0.088 0.000 2.270 145 K HA 0.532 4.894 4.320 0.070 0.000 0.255 145 K C 0.406 176.984 176.600 -0.037 0.000 0.936 145 K CA -0.525 55.728 56.287 -0.056 0.000 0.809 145 K CB 1.979 34.442 32.500 -0.063 0.000 1.131 145 K HN -0.015 nan 8.250 nan 0.000 0.427 146 S N 0.395 116.086 115.700 -0.015 0.000 2.377 146 S HA -0.050 4.462 4.470 0.070 0.000 0.223 146 S C 0.512 175.112 174.600 0.001 0.000 1.030 146 S CA 0.468 58.669 58.200 0.001 0.000 0.970 146 S CB 0.187 63.392 63.200 0.008 0.000 0.830 146 S HN 0.479 nan 8.310 nan 0.000 0.473 147 S N 1.356 117.054 115.700 -0.004 0.000 2.577 147 S HA 0.709 5.221 4.470 0.070 0.000 0.294 147 S C 0.327 174.921 174.600 -0.009 0.000 1.161 147 S CA -0.256 57.944 58.200 -0.001 0.000 1.143 147 S CB 0.881 64.082 63.200 0.002 0.000 0.991 147 S HN 0.780 nan 8.310 nan 0.000 0.475 148 G N 1.733 110.527 108.800 -0.012 0.000 2.331 148 G HA2 0.151 4.153 3.960 0.070 0.000 0.479 148 G HA3 0.151 4.153 3.960 0.070 0.000 0.479 148 G C -1.117 173.756 174.900 -0.045 0.000 1.262 148 G CA -0.873 44.216 45.100 -0.018 0.000 1.029 148 G HN 0.541 nan 8.290 nan 0.000 0.487 149 T N 0.238 114.758 114.554 -0.058 0.000 2.937 149 T HA 0.694 5.086 4.350 0.070 0.000 0.297 149 T C -0.758 173.853 174.700 -0.148 0.000 0.991 149 T CA 0.246 62.266 62.100 -0.133 0.000 0.990 149 T CB 1.512 70.360 68.868 -0.033 0.000 0.991 149 T HN 1.373 nan 8.240 nan 0.000 0.440 150 S N 2.808 118.335 115.700 -0.288 0.000 2.750 150 S HA 0.569 5.081 4.470 0.070 0.000 0.276 150 S C -1.710 172.734 174.600 -0.260 0.000 1.165 150 S CA -0.579 57.523 58.200 -0.163 0.000 1.047 150 S CB 0.362 63.514 63.200 -0.079 0.000 1.056 150 S HN 0.535 nan 8.310 nan 0.000 0.481 151 Y N 4.790 125.128 120.300 0.064 0.000 2.330 151 Y HA 0.519 5.101 4.550 0.054 0.000 0.336 151 Y C -1.556 174.390 175.900 0.077 0.000 1.036 151 Y CA -1.631 56.519 58.100 0.083 0.000 1.125 151 Y CB 0.982 39.502 38.460 0.101 0.000 1.194 151 Y HN 0.492 nan 8.280 nan 0.000 0.469 152 P HA 0.166 nan 4.420 nan 0.000 0.279 152 P C -0.451 176.976 177.300 0.211 0.000 1.252 152 P CA -0.274 62.927 63.100 0.169 0.000 0.811 152 P CB 1.851 33.622 31.700 0.119 0.000 1.035 153 D N -0.426 120.071 120.400 0.161 0.000 2.201 153 D HA -0.001 4.681 4.640 0.070 0.000 0.209 153 D C 0.858 177.303 176.300 0.240 0.000 0.961 153 D CA 1.012 55.101 54.000 0.147 0.000 0.861 153 D CB 0.081 40.938 40.800 0.095 0.000 0.997 153 D HN 0.287 nan 8.370 nan 0.000 0.486 154 V N -0.438 119.603 119.914 0.210 0.000 2.966 154 V HA 0.414 4.576 4.120 0.070 0.000 0.317 154 V C 0.095 176.222 176.094 0.054 0.000 1.070 154 V CA -1.240 61.186 62.300 0.209 0.000 1.008 154 V CB 1.660 33.537 31.823 0.089 0.000 1.070 154 V HN -0.104 nan 8.190 nan 0.000 0.457 155 L N 3.123 124.250 121.223 -0.161 0.000 2.455 155 L HA 0.375 4.757 4.340 0.070 0.000 0.272 155 L C 0.205 176.801 176.870 -0.457 0.000 1.174 155 L CA 0.684 55.093 54.840 -0.718 0.000 0.869 155 L CB -0.154 41.465 42.059 -0.733 0.000 1.130 155 L HN 0.736 nan 8.230 nan 0.000 0.474 156 K N 4.209 124.318 120.400 -0.486 0.000 2.164 156 K HA 0.488 4.850 4.320 0.070 0.000 0.258 156 K C -0.976 175.363 176.600 -0.435 0.000 0.951 156 K CA -0.393 55.674 56.287 -0.367 0.000 0.844 156 K CB 1.622 33.983 32.500 -0.231 0.000 1.099 156 K HN 0.606 nan 8.250 nan 0.000 0.435 157 c N 2.008 120.248 118.600 -0.600 0.000 2.614 157 c HA 0.714 5.326 4.570 0.070 0.000 0.320 157 c C -0.870 172.893 174.090 -0.546 0.000 1.200 157 c CA -0.795 55.136 56.329 -0.663 0.000 1.700 157 c CB 1.209 43.125 42.510 -0.990 0.000 2.275 157 c HN 0.762 nan 8.230 nan 0.000 0.492 158 L N 2.447 123.558 121.223 -0.188 0.000 2.543 158 L HA 0.513 4.895 4.340 0.070 0.000 0.265 158 L C -1.082 175.876 176.870 0.147 0.000 0.945 158 L CA -0.183 54.695 54.840 0.064 0.000 0.869 158 L CB 1.143 43.243 42.059 0.068 0.000 1.294 158 L HN 0.638 nan 8.230 nan 0.000 0.405 159 K N 3.808 124.358 120.400 0.250 0.000 2.211 159 K HA 0.902 5.264 4.320 0.070 0.000 0.275 159 K C -0.911 175.831 176.600 0.236 0.000 1.024 159 K CA -0.174 56.233 56.287 0.199 0.000 0.887 159 K CB 1.691 34.306 32.500 0.192 0.000 1.084 159 K HN 0.733 nan 8.250 nan 0.000 0.463 160 A N 4.205 127.096 122.820 0.120 0.000 2.520 160 A HA 0.601 4.963 4.320 0.070 0.000 0.298 160 A C -2.819 174.708 177.584 -0.096 0.000 1.051 160 A CA -1.547 50.493 52.037 0.006 0.000 0.690 160 A CB 1.403 20.415 19.000 0.020 0.000 1.281 160 A HN 0.464 nan 8.150 nan 0.000 0.402 161 P HA 0.491 nan 4.420 nan 0.000 0.284 161 P C -0.625 176.613 177.300 -0.102 0.000 1.258 161 P CA -0.322 62.698 63.100 -0.133 0.000 0.824 161 P CB 0.979 32.591 31.700 -0.146 0.000 1.038 162 I N 2.129 122.659 120.570 -0.066 0.000 2.496 162 I HA 0.132 4.344 4.170 0.070 0.000 0.285 162 I C 0.956 177.067 176.117 -0.010 0.000 1.080 162 I CA -0.413 60.878 61.300 -0.014 0.000 1.404 162 I CB 0.183 38.104 38.000 -0.132 0.000 1.403 162 I HN 0.115 nan 8.210 nan 0.000 0.539 163 L N 5.029 126.280 121.223 0.046 0.000 2.439 163 L HA 0.314 4.696 4.340 0.070 0.000 0.259 163 L C 0.785 177.677 176.870 0.037 0.000 1.129 163 L CA -0.601 54.255 54.840 0.026 0.000 0.803 163 L CB 1.008 43.090 42.059 0.038 0.000 1.161 163 L HN 0.665 nan 8.230 nan 0.000 0.462 164 S N -1.236 114.477 115.700 0.022 0.000 2.585 164 S HA 0.049 4.561 4.470 0.070 0.000 0.273 164 S C 0.488 175.116 174.600 0.046 0.000 1.339 164 S CA -0.738 57.476 58.200 0.023 0.000 1.028 164 S CB 1.114 64.322 63.200 0.012 0.000 0.906 164 S HN 0.559 nan 8.310 nan 0.000 0.528 165 D N 1.573 122.001 120.400 0.047 0.000 2.178 165 D HA -0.103 4.579 4.640 0.070 0.000 0.201 165 D C 2.272 178.606 176.300 0.056 0.000 0.980 165 D CA 1.719 55.757 54.000 0.064 0.000 0.842 165 D CB -0.475 40.359 40.800 0.058 0.000 0.948 165 D HN 0.754 nan 8.370 nan 0.000 0.472 166 S N 0.118 115.841 115.700 0.039 0.000 2.368 166 S HA -0.120 4.392 4.470 0.070 0.000 0.225 166 S C 2.194 176.814 174.600 0.033 0.000 1.030 166 S CA 1.258 59.478 58.200 0.033 0.000 0.999 166 S CB -0.355 62.858 63.200 0.022 0.000 0.844 166 S HN 0.034 nan 8.310 nan 0.000 0.459 167 S N 0.761 116.479 115.700 0.030 0.000 2.368 167 S HA -0.102 4.410 4.470 0.070 0.000 0.224 167 S C 2.180 176.802 174.600 0.037 0.000 1.029 167 S CA 0.936 59.150 58.200 0.023 0.000 0.988 167 S CB -1.012 62.198 63.200 0.017 0.000 0.838 167 S HN 0.745 nan 8.310 nan 0.000 0.462 168 c N 2.275 120.916 118.600 0.068 0.000 2.413 168 c HA -0.079 4.533 4.570 0.070 0.000 0.277 168 c C 2.501 176.677 174.090 0.144 0.000 1.228 168 c CA 1.094 57.493 56.329 0.117 0.000 1.731 168 c CB -1.084 41.502 42.510 0.127 0.000 2.042 168 c HN 0.540 nan 8.230 nan 0.000 0.468 169 K N 0.362 120.830 120.400 0.113 0.000 2.211 169 K HA -0.073 4.289 4.320 0.070 0.000 0.203 169 K C 2.193 178.841 176.600 0.081 0.000 1.050 169 K CA 1.541 57.897 56.287 0.115 0.000 0.945 169 K CB -0.157 32.395 32.500 0.088 0.000 0.732 169 K HN 0.444 nan 8.250 nan 0.000 0.451 170 S N 0.746 116.472 115.700 0.042 0.000 2.406 170 S HA -0.079 4.433 4.470 0.070 0.000 0.228 170 S C 2.042 176.619 174.600 -0.039 0.000 1.020 170 S CA 1.065 59.269 58.200 0.008 0.000 0.965 170 S CB -0.034 63.165 63.200 -0.001 0.000 0.798 170 S HN 0.423 nan 8.310 nan 0.000 0.488 171 A N 0.053 122.824 122.820 -0.083 0.000 1.929 171 A HA 0.091 4.453 4.320 0.070 0.000 0.216 171 A C 0.332 177.635 177.584 -0.469 0.000 1.176 171 A CA 0.874 52.730 52.037 -0.302 0.000 0.628 171 A CB -0.251 18.522 19.000 -0.378 0.000 0.816 171 A HN 0.523 nan 8.150 nan 0.000 0.444 172 Y N -0.548 119.784 120.300 0.054 0.000 2.658 172 Y HA 0.352 4.944 4.550 0.070 0.000 0.362 172 Y C -2.778 173.181 175.900 0.100 0.000 1.017 172 Y CA -3.206 54.958 58.100 0.107 0.000 1.134 172 Y CB 0.324 38.886 38.460 0.170 0.000 1.144 172 Y HN 0.094 nan 8.280 nan 0.000 0.655 173 P HA 0.070 nan 4.420 nan 0.000 0.263 173 P C 1.025 178.399 177.300 0.124 0.000 1.195 173 P CA 1.436 64.606 63.100 0.116 0.000 0.762 173 P CB 0.733 32.474 31.700 0.069 0.000 0.799 174 G N 3.215 112.078 108.800 0.104 0.000 2.175 174 G HA2 -0.341 3.661 3.960 0.070 0.000 0.265 174 G HA3 -0.341 3.661 3.960 0.070 0.000 0.265 174 G C 0.760 175.714 174.900 0.090 0.000 0.979 174 G CA 0.422 45.570 45.100 0.080 0.000 0.663 174 G HN 0.582 nan 8.290 nan 0.000 0.533 175 Q N -0.959 118.934 119.800 0.154 0.000 2.316 175 Q HA 0.346 4.728 4.340 0.070 0.000 0.235 175 Q C 0.791 176.919 176.000 0.213 0.000 0.863 175 Q CA -0.066 55.833 55.803 0.160 0.000 0.939 175 Q CB 0.923 29.816 28.738 0.258 0.000 1.108 175 Q HN 0.511 nan 8.270 nan 0.000 0.522 176 I N 2.515 123.209 120.570 0.206 0.000 2.325 176 I HA 0.144 4.356 4.170 0.070 0.000 0.291 176 I C 0.777 176.969 176.117 0.126 0.000 1.019 176 I CA 0.098 61.506 61.300 0.181 0.000 1.302 176 I CB 0.625 38.723 38.000 0.163 0.000 1.401 176 I HN 0.069 nan 8.210 nan 0.000 0.485 177 T N 1.314 115.940 114.554 0.121 0.000 2.923 177 T HA 0.289 4.681 4.350 0.070 0.000 0.281 177 T C 1.163 175.916 174.700 0.087 0.000 0.995 177 T CA -0.346 61.806 62.100 0.086 0.000 0.985 177 T CB 1.276 70.188 68.868 0.072 0.000 1.114 177 T HN 0.558 nan 8.240 nan 0.000 0.548 178 S N 0.145 115.881 115.700 0.061 0.000 2.547 178 S HA -0.048 4.465 4.470 0.070 0.000 0.235 178 S C 0.973 175.613 174.600 0.068 0.000 0.980 178 S CA 0.113 58.345 58.200 0.053 0.000 0.941 178 S CB -0.595 62.616 63.200 0.019 0.000 0.763 178 S HN 0.704 nan 8.310 nan 0.000 0.532 179 N N 0.945 119.698 118.700 0.089 0.000 2.279 179 N HA 0.382 5.164 4.740 0.070 0.000 0.226 179 N C -0.490 175.143 175.510 0.205 0.000 1.126 179 N CA 0.236 53.371 53.050 0.141 0.000 0.846 179 N CB 0.257 38.843 38.487 0.164 0.000 1.050 179 N HN 0.516 nan 8.380 nan 0.000 0.502 180 M N 0.342 120.051 119.600 0.181 0.000 2.550 180 M HA 0.463 4.985 4.480 0.070 0.000 0.292 180 M C -1.408 175.018 176.300 0.210 0.000 1.221 180 M CA -1.005 54.378 55.300 0.139 0.000 0.873 180 M CB 2.654 35.317 32.600 0.104 0.000 1.727 180 M HN -0.033 nan 8.290 nan 0.000 0.459 181 F N -0.784 119.209 119.950 0.072 0.000 2.631 181 F HA 0.811 5.380 4.527 0.070 0.000 0.308 181 F C -1.512 174.338 175.800 0.083 0.000 1.097 181 F CA -1.205 56.834 58.000 0.066 0.000 0.952 181 F CB 0.776 39.813 39.000 0.062 0.000 1.307 181 F HN 0.496 nan 8.300 nan 0.000 0.450 182 c N 2.426 121.182 118.600 0.260 0.000 2.370 182 c HA 0.921 5.533 4.570 0.070 0.000 0.354 182 c C 0.137 174.412 174.090 0.308 0.000 1.218 182 c CA -0.029 56.402 56.329 0.169 0.000 2.154 182 c CB 0.477 43.061 42.510 0.124 0.000 2.391 182 c HN 1.061 nan 8.230 nan 0.000 0.540 183 A N 2.518 125.504 122.820 0.276 0.000 2.530 183 A HA 0.617 4.979 4.320 0.070 0.000 0.279 183 A C -1.448 176.206 177.584 0.116 0.000 1.109 183 A CA -0.381 51.755 52.037 0.166 0.000 0.763 183 A CB 0.235 19.273 19.000 0.063 0.000 1.257 183 A HN 0.773 nan 8.150 nan 0.000 0.424 184 Y N 2.750 123.085 120.300 0.059 0.000 2.350 184 Y HA 0.318 4.910 4.550 0.069 0.000 0.340 184 Y C 1.328 177.246 175.900 0.030 0.000 1.006 184 Y CA -0.500 57.624 58.100 0.040 0.000 1.166 184 Y CB 1.103 39.584 38.460 0.035 0.000 1.168 184 Y HN 0.638 nan 8.280 nan 0.000 0.502 185 L N 2.231 123.527 121.223 0.120 0.000 2.275 185 L HA -0.151 4.231 4.340 0.070 0.000 0.215 185 L C 2.235 179.150 176.870 0.075 0.000 1.119 185 L CA 1.027 55.908 54.840 0.069 0.000 0.790 185 L CB -0.170 41.909 42.059 0.033 0.000 0.919 185 L HN 0.733 nan 8.230 nan 0.000 0.443 186 E N 1.289 121.554 120.200 0.109 0.000 2.418 186 E HA -0.018 4.374 4.350 0.070 0.000 0.197 186 E C 0.797 177.434 176.600 0.061 0.000 1.026 186 E CA 0.752 57.195 56.400 0.072 0.000 0.862 186 E CB -0.061 29.680 29.700 0.068 0.000 0.799 186 E HN 0.296 nan 8.360 nan 0.000 0.518 187 G N 1.884 110.738 108.800 0.091 0.000 3.445 187 G HA2 -0.238 3.764 3.960 0.070 0.000 0.680 187 G HA3 -0.238 3.764 3.960 0.070 0.000 0.680 187 G C -0.746 174.179 174.900 0.041 0.000 0.972 187 G CA -0.029 45.112 45.100 0.070 0.000 0.798 187 G HN 0.257 nan 8.290 nan 0.000 0.461 188 K N 0.458 120.867 120.400 0.016 0.000 6.958 188 K HA 0.016 4.378 4.320 0.070 0.000 0.778 188 K C -0.488 176.215 176.600 0.171 0.000 2.415 188 K CA 1.386 57.695 56.287 0.037 0.000 1.749 188 K CB -0.312 32.099 32.500 -0.150 0.000 2.102 188 K HN 1.183 nan 8.250 nan 0.000 0.285 189 D N 0.224 120.706 120.400 0.136 0.000 2.755 189 D HA 0.282 4.964 4.640 0.070 0.000 0.277 189 D C -0.969 175.406 176.300 0.125 0.000 1.261 189 D CA 0.154 54.248 54.000 0.156 0.000 0.759 189 D CB 1.230 42.105 40.800 0.124 0.000 1.279 189 D HN 0.302 nan 8.370 nan 0.000 0.420 190 S N -0.250 115.540 115.700 0.150 0.000 2.645 190 S HA 0.732 5.244 4.470 0.070 0.000 0.266 190 S C 0.123 174.779 174.600 0.093 0.000 1.258 190 S CA -0.490 57.789 58.200 0.132 0.000 0.990 190 S CB 1.382 64.701 63.200 0.198 0.000 0.967 190 S HN 0.730 nan 8.310 nan 0.000 0.556 191 c N -0.124 118.538 118.600 0.102 0.000 3.292 191 c HA 0.452 5.064 4.570 0.070 0.000 0.369 191 c C -1.113 173.070 174.090 0.156 0.000 1.664 191 c CA -0.653 55.736 56.329 0.101 0.000 1.204 191 c CB 0.789 43.339 42.510 0.067 0.000 1.978 191 c HN 1.036 nan 8.230 nan 0.000 0.435 192 Q N 0.843 120.746 119.800 0.173 0.000 2.304 192 Q HA 0.365 4.747 4.340 0.070 0.000 0.301 192 Q C 1.114 177.329 176.000 0.358 0.000 1.063 192 Q CA 1.362 57.315 55.803 0.250 0.000 0.947 192 Q CB 0.126 29.018 28.738 0.257 0.000 1.201 192 Q HN 1.453 nan 8.270 nan 0.000 0.389 193 G N 2.339 111.349 108.800 0.351 0.000 2.268 193 G HA2 -0.256 3.746 3.960 0.070 0.000 0.240 193 G HA3 -0.256 3.746 3.960 0.070 0.000 0.240 193 G C 0.456 175.598 174.900 0.402 0.000 1.010 193 G CA 0.257 45.599 45.100 0.405 0.000 0.618 193 G HN 0.692 nan 8.290 nan 0.000 0.516 194 D N 1.014 121.597 120.400 0.304 0.000 2.305 194 D HA 0.176 4.858 4.640 0.070 0.000 0.206 194 D C 1.436 177.849 176.300 0.190 0.000 0.974 194 D CA 0.786 54.931 54.000 0.242 0.000 0.871 194 D CB 0.001 40.910 40.800 0.182 0.000 0.947 194 D HN 0.377 nan 8.370 nan 0.000 0.516 195 S N -0.447 115.362 115.700 0.182 0.000 2.599 195 S HA 0.236 4.748 4.470 0.070 0.000 0.303 195 S C 1.575 176.182 174.600 0.011 0.000 1.267 195 S CA 0.911 59.181 58.200 0.117 0.000 1.055 195 S CB 0.794 64.104 63.200 0.182 0.000 0.790 195 S HN 0.492 nan 8.310 nan 0.000 0.500 196 G N 2.249 111.039 108.800 -0.017 0.000 2.268 196 G HA2 -0.206 3.796 3.960 0.070 0.000 0.240 196 G HA3 -0.206 3.796 3.960 0.070 0.000 0.240 196 G C 0.487 175.422 174.900 0.058 0.000 1.010 196 G CA 0.041 45.127 45.100 -0.024 0.000 0.618 196 G HN 1.185 nan 8.290 nan 0.000 0.516 197 G N 1.496 110.356 108.800 0.101 0.000 2.664 197 G HA2 0.485 4.487 3.960 0.070 0.000 0.242 197 G HA3 0.485 4.487 3.960 0.070 0.000 0.242 197 G C -1.568 173.416 174.900 0.140 0.000 1.225 197 G CA 0.177 45.354 45.100 0.128 0.000 0.849 197 G HN 0.453 nan 8.290 nan 0.000 0.581 198 P HA 0.303 nan 4.420 nan 0.000 0.277 198 P C -0.779 176.587 177.300 0.109 0.000 1.240 198 P CA -0.390 62.806 63.100 0.161 0.000 0.798 198 P CB 1.801 33.676 31.700 0.293 0.000 0.979 199 V N 3.207 123.161 119.914 0.067 0.000 2.385 199 V HA 0.154 4.316 4.120 0.070 0.000 0.277 199 V C 0.140 176.241 176.094 0.011 0.000 1.012 199 V CA -0.641 61.656 62.300 -0.004 0.000 0.832 199 V CB 1.695 33.473 31.823 -0.074 0.000 1.028 199 V HN 0.261 nan 8.190 nan 0.000 0.436 200 V N 3.703 123.620 119.914 0.005 0.000 2.394 200 V HA 0.445 4.607 4.120 0.070 0.000 0.282 200 V C -0.051 176.025 176.094 -0.031 0.000 1.031 200 V CA -0.298 61.977 62.300 -0.042 0.000 0.881 200 V CB 1.514 33.287 31.823 -0.083 0.000 0.982 200 V HN 0.939 nan 8.190 nan 0.000 0.451 201 c N 2.829 121.397 118.600 -0.053 0.000 2.364 201 c HA 0.530 5.142 4.570 0.070 0.000 0.324 201 c C 0.866 174.926 174.090 -0.051 0.000 1.234 201 c CA -0.845 55.453 56.329 -0.052 0.000 1.417 201 c CB 0.357 42.819 42.510 -0.081 0.000 2.101 201 c HN 1.014 nan 8.230 nan 0.000 0.466 202 S N 1.468 117.147 115.700 -0.035 0.000 3.631 202 S HA -0.113 4.400 4.470 0.070 0.000 0.366 202 S C 1.256 175.835 174.600 -0.036 0.000 0.993 202 S CA 1.538 59.721 58.200 -0.030 0.000 1.167 202 S CB -1.492 61.688 63.200 -0.034 0.000 0.909 202 S HN 2.431 nan 8.310 nan 0.000 0.478 203 G N -0.691 108.085 108.800 -0.040 0.000 2.168 203 G HA2 -0.344 3.658 3.960 0.070 0.000 0.263 203 G HA3 -0.344 3.658 3.960 0.070 0.000 0.263 203 G C 0.058 174.902 174.900 -0.094 0.000 0.977 203 G CA 1.015 46.079 45.100 -0.059 0.000 0.659 203 G HN 0.599 nan 8.290 nan 0.000 0.533 210 Q N 2.088 121.900 119.800 0.021 0.000 2.339 210 Q HA 0.483 4.865 4.340 0.070 0.000 0.205 210 Q C 0.667 176.816 176.000 0.247 0.000 0.925 210 Q CA 0.945 56.776 55.803 0.047 0.000 0.898 210 Q CB 1.358 30.040 28.738 -0.093 0.000 1.013 210 Q HN 0.763 nan 8.270 nan 0.000 0.504 211 G N -0.085 108.886 108.800 0.285 0.000 2.694 211 G HA2 0.679 4.681 3.960 0.070 0.000 0.290 211 G HA3 0.679 4.681 3.960 0.070 0.000 0.290 211 G C -1.343 173.677 174.900 0.200 0.000 1.386 211 G CA -0.602 44.720 45.100 0.370 0.000 0.872 211 G HN 0.021 nan 8.290 nan 0.000 0.475 212 I N 0.684 121.370 120.570 0.194 0.000 2.466 212 I HA 0.243 4.455 4.170 0.070 0.000 0.289 212 I C -0.040 176.220 176.117 0.238 0.000 1.026 212 I CA -1.056 60.344 61.300 0.166 0.000 1.078 212 I CB 2.345 40.399 38.000 0.090 0.000 1.249 212 I HN 0.136 nan 8.210 nan 0.000 0.429 213 V N 5.139 125.219 119.914 0.277 0.000 2.475 213 V HA -0.059 4.103 4.120 0.070 0.000 0.292 213 V C 0.901 177.035 176.094 0.067 0.000 1.003 213 V CA 0.811 63.250 62.300 0.232 0.000 1.120 213 V CB 0.656 32.611 31.823 0.220 0.000 0.937 213 V HN 0.982 nan 8.190 nan 0.000 0.476 214 S N 5.248 120.893 115.700 -0.092 0.000 2.942 214 S HA 0.346 4.858 4.470 0.070 0.000 0.220 214 S C 0.085 174.832 174.600 0.244 0.000 0.945 214 S CA 0.109 58.388 58.200 0.132 0.000 0.851 214 S CB 0.499 63.782 63.200 0.137 0.000 0.820 214 S HN 0.886 nan 8.310 nan 0.000 0.624 215 W N -0.108 121.053 121.300 -0.232 0.000 2.874 215 W HA 0.644 5.345 4.660 0.069 0.000 0.403 215 W C -0.568 175.784 176.519 -0.279 0.000 1.144 215 W CA -0.463 56.752 57.345 -0.216 0.000 1.175 215 W CB 0.349 29.683 29.460 -0.210 0.000 1.483 215 W HN 0.622 nan 8.180 nan 0.000 0.591 216 G N 0.300 109.140 108.800 0.068 0.000 2.387 216 G HA2 0.398 4.401 3.960 0.070 0.000 0.294 216 G HA3 0.398 4.401 3.960 0.070 0.000 0.294 216 G C -1.915 173.129 174.900 0.240 0.000 1.509 216 G CA -0.284 44.750 45.100 -0.110 0.000 0.806 216 G HN 0.642 nan 8.290 nan 0.000 0.546 220 c N 0.900 119.538 118.600 0.063 0.000 3.246 220 c HA 0.791 5.403 4.570 0.070 0.000 0.204 220 c C -0.497 173.623 174.090 0.051 0.000 1.879 220 c CA -0.584 55.778 56.329 0.056 0.000 1.318 220 c CB -0.705 41.832 42.510 0.045 0.000 2.288 220 c HN 0.589 nan 8.230 nan 0.000 0.530 221 Q N 0.273 120.105 119.800 0.053 0.000 2.889 221 Q HA 0.153 4.535 4.340 0.070 0.000 0.262 221 Q C -1.068 174.952 176.000 0.033 0.000 0.966 221 Q CA -0.494 55.333 55.803 0.039 0.000 0.858 221 Q CB 0.993 29.755 28.738 0.041 0.000 1.845 221 Q HN 0.440 nan 8.270 nan 0.000 0.464 222 K N 1.990 122.402 120.400 0.021 0.000 2.451 222 K HA 0.125 4.487 4.320 0.070 0.000 0.280 222 K C 0.299 176.893 176.600 -0.010 0.000 1.020 222 K CA 0.720 57.016 56.287 0.014 0.000 1.008 222 K CB 0.131 32.636 32.500 0.009 0.000 0.917 222 K HN 0.580 nan 8.250 nan 0.000 0.478 223 N N 2.498 121.190 118.700 -0.014 0.000 2.778 223 N HA -0.185 4.597 4.740 0.070 0.000 0.249 223 N C -1.150 174.281 175.510 -0.132 0.000 1.069 223 N CA 0.961 53.976 53.050 -0.058 0.000 0.831 223 N CB -0.442 38.005 38.487 -0.066 0.000 1.142 223 N HN 0.563 nan 8.380 nan 0.000 0.573 224 K N 0.332 120.683 120.400 -0.081 0.000 2.762 224 K HA 0.311 4.673 4.320 0.070 0.000 0.180 224 K C -2.228 174.413 176.600 0.068 0.000 1.067 224 K CA -1.191 55.037 56.287 -0.099 0.000 0.973 224 K CB 1.888 34.382 32.500 -0.011 0.000 1.290 224 K HN 0.165 nan 8.250 nan 0.000 0.604 225 P HA 0.036 nan 4.420 nan 0.000 0.274 225 P C 0.396 177.729 177.300 0.056 0.000 1.260 225 P CA -0.188 62.974 63.100 0.103 0.000 0.793 225 P CB 0.781 32.536 31.700 0.091 0.000 1.048 226 G N -0.606 108.191 108.800 -0.005 0.000 2.415 226 G HA2 0.444 4.446 3.960 0.070 0.000 0.269 226 G HA3 0.444 4.446 3.960 0.070 0.000 0.269 226 G C -0.635 173.917 174.900 -0.581 0.000 1.209 226 G CA -0.416 44.499 45.100 -0.309 0.000 0.835 226 G HN 0.323 nan 8.290 nan 0.000 0.534 227 V N 2.073 121.318 119.914 -1.114 0.000 2.435 227 V HA 0.476 4.638 4.120 0.070 0.000 0.290 227 V C -0.903 174.456 176.094 -1.226 0.000 1.030 227 V CA -0.619 61.002 62.300 -1.133 0.000 0.881 227 V CB 0.840 31.597 31.823 -1.776 0.000 0.983 227 V HN 0.643 nan 8.190 nan 0.000 0.445 228 Y N 0.661 120.531 120.300 -0.717 0.000 2.536 228 Y HA 0.490 5.080 4.550 0.068 0.000 0.347 228 Y C 0.769 176.365 175.900 -0.506 0.000 1.000 228 Y CA -0.957 56.744 58.100 -0.665 0.000 1.051 228 Y CB 1.765 39.627 38.460 -0.997 0.000 1.259 228 Y HN 0.514 nan 8.280 nan 0.000 0.468 229 T N 2.302 116.824 114.554 -0.053 0.000 2.799 229 T HA 0.065 4.457 4.350 0.070 0.000 0.296 229 T C 0.098 174.948 174.700 0.249 0.000 0.947 229 T CA -0.518 61.633 62.100 0.086 0.000 1.141 229 T CB 0.062 68.957 68.868 0.044 0.000 0.891 229 T HN 0.370 nan 8.240 nan 0.000 0.533 230 K N 4.177 124.812 120.400 0.392 0.000 2.110 230 K HA 0.143 4.505 4.320 0.070 0.000 0.260 230 K C 1.160 178.022 176.600 0.437 0.000 1.126 230 K CA -0.306 56.291 56.287 0.517 0.000 1.005 230 K CB -0.263 32.480 32.500 0.406 0.000 1.336 230 K HN 0.408 nan 8.250 nan 0.000 0.369 231 V N 2.860 123.011 119.914 0.395 0.000 2.380 231 V HA -0.389 3.773 4.120 0.070 0.000 0.251 231 V C 2.342 178.600 176.094 0.273 0.000 1.063 231 V CA 2.040 64.554 62.300 0.355 0.000 1.055 231 V CB -1.056 30.904 31.823 0.228 0.000 0.657 231 V HN 0.984 nan 8.190 nan 0.000 0.455 232 c N 0.300 118.993 118.600 0.154 0.000 2.409 232 c HA -0.085 4.527 4.570 0.070 0.000 0.288 232 c C 2.198 176.301 174.090 0.022 0.000 1.395 232 c CA 0.683 57.052 56.329 0.068 0.000 1.792 232 c CB -1.698 40.819 42.510 0.012 0.000 1.847 232 c HN 0.588 nan 8.230 nan 0.000 0.534 233 N N -0.096 118.584 118.700 -0.033 0.000 2.463 233 N HA 0.072 4.854 4.740 0.070 0.000 0.181 233 N C 0.670 175.914 175.510 -0.444 0.000 1.078 233 N CA 0.884 53.770 53.050 -0.274 0.000 0.902 233 N CB -0.315 37.895 38.487 -0.461 0.000 0.970 233 N HN 0.764 nan 8.380 nan 0.000 0.451 234 Y N -0.987 119.370 120.300 0.095 0.000 2.481 234 Y HA 0.243 4.835 4.550 0.071 0.000 0.247 234 Y C 1.842 177.873 175.900 0.218 0.000 1.151 234 Y CA -0.291 57.917 58.100 0.181 0.000 1.238 234 Y CB 0.168 38.745 38.460 0.196 0.000 1.179 234 Y HN -0.216 nan 8.280 nan 0.000 0.524 235 V N -0.653 119.392 119.914 0.218 0.000 2.282 235 V HA -0.338 3.824 4.120 0.070 0.000 0.249 235 V C 2.151 178.316 176.094 0.119 0.000 1.057 235 V CA 2.508 64.894 62.300 0.143 0.000 1.032 235 V CB -0.814 31.054 31.823 0.074 0.000 0.645 235 V HN 0.364 nan 8.190 nan 0.000 0.447 236 S N -1.613 114.158 115.700 0.118 0.000 2.368 236 S HA -0.241 4.271 4.470 0.070 0.000 0.225 236 S C 1.487 176.163 174.600 0.127 0.000 1.030 236 S CA 1.767 60.021 58.200 0.091 0.000 0.999 236 S CB -0.462 62.787 63.200 0.083 0.000 0.844 236 S HN 0.776 nan 8.310 nan 0.000 0.459 237 W N 2.337 123.679 121.300 0.070 0.000 2.355 237 W HA -0.060 4.641 4.660 0.068 0.000 0.309 237 W C 1.687 178.232 176.519 0.043 0.000 1.206 237 W CA 1.026 58.431 57.345 0.100 0.000 1.284 237 W CB -0.540 29.072 29.460 0.253 0.000 1.145 237 W HN 0.177 nan 8.180 nan 0.000 0.502 238 I N 0.916 121.515 120.570 0.047 0.000 2.127 238 I HA -0.393 3.819 4.170 0.070 0.000 0.241 238 I C 2.478 178.368 176.117 -0.378 0.000 1.075 238 I CA 1.976 63.127 61.300 -0.248 0.000 1.334 238 I CB -0.735 37.268 38.000 0.006 0.000 1.040 238 I HN -0.046 nan 8.210 nan 0.000 0.405 239 K N 0.370 120.645 120.400 -0.209 0.000 2.032 239 K HA -0.244 4.118 4.320 0.070 0.000 0.209 239 K C 2.189 178.635 176.600 -0.256 0.000 1.048 239 K CA 1.622 57.780 56.287 -0.214 0.000 0.927 239 K CB -0.239 32.195 32.500 -0.109 0.000 0.712 239 K HN 0.417 nan 8.250 nan 0.000 0.441 240 Q N -0.126 119.537 119.800 -0.229 0.000 2.084 240 Q HA -0.120 4.262 4.340 0.070 0.000 0.202 240 Q C 2.136 177.948 176.000 -0.313 0.000 0.978 240 Q CA 1.807 57.482 55.803 -0.213 0.000 0.844 240 Q CB -0.133 28.523 28.738 -0.135 0.000 0.898 240 Q HN 0.322 nan 8.270 nan 0.000 0.426 241 T N 1.332 115.574 114.554 -0.521 0.000 2.708 241 T HA -0.101 4.291 4.350 0.070 0.000 0.266 241 T C 1.897 176.275 174.700 -0.537 0.000 1.037 241 T CA 0.950 62.699 62.100 -0.584 0.000 1.146 241 T CB -0.180 68.094 68.868 -0.991 0.000 0.865 241 T HN 0.194 nan 8.240 nan 0.000 0.435 242 I N 1.412 121.546 120.570 -0.726 0.000 2.226 242 I HA -0.189 4.023 4.170 0.070 0.000 0.245 242 I C 2.930 178.817 176.117 -0.384 0.000 1.100 242 I CA 1.132 61.886 61.300 -0.909 0.000 1.374 242 I CB -0.488 36.872 38.000 -1.068 0.000 1.057 242 I HN 0.202 nan 8.210 nan 0.000 0.413 243 A N 0.509 123.161 122.820 -0.280 0.000 2.019 243 A HA -0.183 4.179 4.320 0.070 0.000 0.219 243 A C 2.278 179.813 177.584 -0.082 0.000 1.164 243 A CA 2.033 53.986 52.037 -0.140 0.000 0.644 243 A CB -0.569 18.357 19.000 -0.122 0.000 0.805 243 A HN 0.543 nan 8.150 nan 0.000 0.449 244 S N -1.204 114.435 115.700 -0.103 0.000 2.556 244 S HA 0.204 4.716 4.470 0.070 0.000 0.216 244 S C 0.480 175.082 174.600 0.004 0.000 0.970 244 S CA -0.578 57.594 58.200 -0.048 0.000 0.912 244 S CB -0.065 63.097 63.200 -0.063 0.000 0.790 244 S HN 0.497 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.730 118.700 0.051 0.000 1.763 245 N HA 0.000 4.782 4.740 0.070 0.000 0.220 245 N CA 0.000 53.159 53.050 0.181 0.000 0.885 245 N CB 0.000 38.675 38.487 0.312 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667