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 2plx_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 0.000 176.121 176.117 0.007 0.000 1.063 16 I CA 0.000 61.308 61.300 0.013 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.054 0.000 1.214 17 V N 4.219 124.146 119.914 0.023 0.000 2.427 17 V HA 0.716 4.841 4.120 0.009 0.000 0.286 17 V C 1.079 177.182 176.094 0.014 0.000 1.034 17 V CA 0.610 62.919 62.300 0.014 0.000 0.893 17 V CB 1.370 33.206 31.823 0.020 0.000 0.982 17 V HN 1.145 nan 8.190 nan 0.000 0.452 18 G N 3.542 112.344 108.800 0.003 0.000 2.143 18 G HA2 -0.150 3.816 3.960 0.009 0.000 0.249 18 G HA3 -0.150 3.816 3.960 0.009 0.000 0.249 18 G C 0.480 175.395 174.900 0.025 0.000 0.981 18 G CA 0.203 45.303 45.100 0.000 0.000 0.665 18 G HN 1.281 nan 8.290 nan 0.000 0.528 19 G N -0.657 108.155 108.800 0.021 0.000 2.641 19 G HA2 0.857 4.822 3.960 0.009 0.000 0.239 19 G HA3 0.857 4.822 3.960 0.009 0.000 0.239 19 G C -0.336 174.621 174.900 0.095 0.000 1.402 19 G CA -0.345 44.770 45.100 0.026 0.000 1.046 19 G HN 1.379 nan 8.290 nan 0.000 0.565 20 Y N -3.376 116.907 120.300 -0.029 0.000 2.588 20 Y HA 0.646 5.201 4.550 0.008 0.000 0.343 20 Y C -0.196 175.677 175.900 -0.044 0.000 1.065 20 Y CA -1.386 56.695 58.100 -0.031 0.000 1.038 20 Y CB 0.554 38.999 38.460 -0.025 0.000 1.297 20 Y HN 0.424 nan 8.280 nan 0.000 0.467 21 T N 1.799 116.402 114.554 0.083 0.000 2.817 21 T HA 0.048 4.403 4.350 0.009 0.000 0.295 21 T C 0.861 175.582 174.700 0.033 0.000 0.958 21 T CA -0.096 62.001 62.100 -0.004 0.000 1.157 21 T CB 0.167 69.058 68.868 0.040 0.000 0.898 21 T HN 0.920 nan 8.240 nan 0.000 0.536 22 c N 2.753 121.273 118.600 -0.133 0.000 2.429 22 c HA 0.324 4.899 4.570 0.009 0.000 0.277 22 c C 1.722 175.826 174.090 0.023 0.000 1.262 22 c CA 0.424 56.701 56.329 -0.087 0.000 1.733 22 c CB -1.684 40.708 42.510 -0.197 0.000 2.010 22 c HN 1.270 nan 8.230 nan 0.000 0.483 23 G N -0.542 108.256 108.800 -0.003 0.000 2.784 23 G HA2 0.384 4.349 3.960 0.009 0.000 0.686 23 G HA3 0.384 4.349 3.960 0.009 0.000 0.686 23 G C -0.459 174.439 174.900 -0.002 0.000 1.156 23 G CA -0.483 44.626 45.100 0.015 0.000 0.757 23 G HN 1.087 nan 8.290 nan 0.000 0.642 24 A N 1.439 124.268 122.820 0.014 0.000 2.524 24 A HA 0.548 4.873 4.320 0.009 0.000 0.250 24 A C 1.397 178.985 177.584 0.007 0.000 1.078 24 A CA 1.559 53.609 52.037 0.021 0.000 0.761 24 A CB -0.153 18.867 19.000 0.034 0.000 1.012 24 A HN 2.563 nan 8.150 nan 0.000 0.500 25 N N 0.313 119.012 118.700 -0.001 0.000 2.800 25 N HA -0.189 4.557 4.740 0.009 0.000 0.250 25 N C 0.901 176.388 175.510 -0.038 0.000 1.078 25 N CA 2.152 55.193 53.050 -0.015 0.000 0.804 25 N CB -1.587 36.903 38.487 0.004 0.000 1.135 25 N HN 0.985 nan 8.380 nan 0.000 0.565 26 T N -4.201 110.323 114.554 -0.050 0.000 3.113 26 T HA 0.229 4.585 4.350 0.009 0.000 0.256 26 T C 0.739 175.381 174.700 -0.097 0.000 1.131 26 T CA 0.887 62.963 62.100 -0.040 0.000 1.074 26 T CB 0.224 69.084 68.868 -0.013 0.000 0.944 26 T HN 0.035 nan 8.240 nan 0.000 0.516 27 V N 3.278 123.070 119.914 -0.203 0.000 2.320 27 V HA 0.296 4.422 4.120 0.009 0.000 0.257 27 V C -1.803 173.959 176.094 -0.555 0.000 0.996 27 V CA -1.586 60.435 62.300 -0.465 0.000 0.928 27 V CB 1.096 32.625 31.823 -0.491 0.000 1.169 27 V HN 0.170 nan 8.190 nan 0.000 0.475 28 P HA -0.093 nan 4.420 nan 0.000 0.233 28 P C 0.964 178.215 177.300 -0.081 0.000 1.167 28 P CA 0.946 63.967 63.100 -0.131 0.000 0.770 28 P CB 0.025 31.729 31.700 0.007 0.000 0.837 29 Y N -1.467 118.862 120.300 0.050 0.000 2.466 29 Y HA 0.374 4.929 4.550 0.009 0.000 0.272 29 Y C 1.138 177.084 175.900 0.077 0.000 1.169 29 Y CA -1.107 57.030 58.100 0.061 0.000 1.285 29 Y CB -1.280 37.211 38.460 0.052 0.000 1.078 29 Y HN -0.152 nan 8.280 nan 0.000 0.523 30 Q N 2.775 122.433 119.800 -0.235 0.000 2.313 30 Q HA 0.400 4.746 4.340 0.009 0.000 0.266 30 Q C -0.402 175.699 176.000 0.167 0.000 0.989 30 Q CA -0.334 55.455 55.803 -0.025 0.000 0.890 30 Q CB 1.214 29.831 28.738 -0.202 0.000 1.200 30 Q HN 0.354 nan 8.270 nan 0.000 0.396 31 V N 0.762 120.821 119.914 0.242 0.000 2.960 31 V HA 0.830 4.956 4.120 0.009 0.000 0.315 31 V C -0.695 175.603 176.094 0.340 0.000 1.087 31 V CA -0.681 61.773 62.300 0.256 0.000 0.982 31 V CB 2.005 33.917 31.823 0.148 0.000 1.039 31 V HN 0.755 nan 8.190 nan 0.000 0.437 32 S N 2.750 118.546 115.700 0.160 0.000 2.451 32 S HA 0.707 5.183 4.470 0.009 0.000 0.301 32 S C -0.679 173.866 174.600 -0.091 0.000 1.116 32 S CA -0.743 57.485 58.200 0.046 0.000 1.093 32 S CB 0.596 63.574 63.200 -0.371 0.000 1.017 32 S HN 0.786 nan 8.310 nan 0.000 0.482 33 L N 5.220 126.286 121.223 -0.262 0.000 2.275 33 L HA 0.540 4.886 4.340 0.009 0.000 0.288 33 L C 0.549 177.191 176.870 -0.381 0.000 1.046 33 L CA -0.672 53.945 54.840 -0.372 0.000 0.805 33 L CB 1.000 42.681 42.059 -0.630 0.000 1.193 33 L HN 0.675 nan 8.230 nan 0.000 0.426 38 G N 1.118 109.717 108.800 -0.335 0.000 2.345 38 G HA2 -0.213 3.752 3.960 0.009 0.000 0.218 38 G HA3 -0.213 3.752 3.960 0.009 0.000 0.218 38 G C -0.245 174.531 174.900 -0.207 0.000 1.058 38 G CA 0.388 45.317 45.100 -0.285 0.000 0.632 38 G HN 1.285 nan 8.290 nan 0.000 0.508 39 Y N -0.772 119.500 120.300 -0.048 0.000 2.570 39 Y HA 0.809 5.365 4.550 0.009 0.000 0.345 39 Y C 0.110 176.025 175.900 0.025 0.000 1.014 39 Y CA -1.264 56.818 58.100 -0.031 0.000 1.063 39 Y CB 0.689 39.126 38.460 -0.039 0.000 1.272 39 Y HN 0.366 nan 8.280 nan 0.000 0.477 40 H N 2.248 121.400 119.070 0.137 0.000 2.803 40 H HA 0.194 4.756 4.556 0.009 0.000 0.330 40 H C -0.311 175.149 175.328 0.219 0.000 1.057 40 H CA -0.025 56.046 56.048 0.039 0.000 1.458 40 H CB 0.525 30.192 29.762 -0.159 0.000 1.470 40 H HN 0.738 nan 8.280 nan 0.000 0.560 41 F N 0.842 120.425 119.950 -0.612 0.000 2.912 41 F HA 0.430 4.963 4.527 0.009 0.000 0.357 41 F C -0.697 174.912 175.800 -0.319 0.000 1.003 41 F CA -0.652 57.181 58.000 -0.278 0.000 1.132 41 F CB 0.106 39.161 39.000 0.093 0.000 1.055 41 F HN 0.469 nan 8.300 nan 0.000 0.572 42 c N 0.769 118.611 118.600 -1.264 0.000 3.285 42 c HA 0.795 5.371 4.570 0.009 0.000 0.325 42 c C 0.648 174.482 174.090 -0.426 0.000 1.304 42 c CA -0.526 55.394 56.329 -0.683 0.000 1.319 42 c CB 1.152 43.242 42.510 -0.700 0.000 1.640 42 c HN 0.692 nan 8.230 nan 0.000 0.477 43 G N -0.110 108.656 108.800 -0.055 0.000 2.613 43 G HA2 0.844 4.810 3.960 0.009 0.000 0.303 43 G HA3 0.844 4.810 3.960 0.009 0.000 0.303 43 G C -0.304 174.620 174.900 0.039 0.000 1.312 43 G CA 0.136 45.317 45.100 0.134 0.000 1.036 43 G HN 1.410 nan 8.290 nan 0.000 0.513 44 G N -1.921 106.947 108.800 0.112 0.000 2.550 44 G HA2 0.527 4.493 3.960 0.009 0.000 0.293 44 G HA3 0.527 4.493 3.960 0.009 0.000 0.293 44 G C -1.440 173.556 174.900 0.161 0.000 1.402 44 G CA -0.279 44.880 45.100 0.099 0.000 0.784 44 G HN 0.883 nan 8.290 nan 0.000 0.482 45 S N -0.655 115.147 115.700 0.169 0.000 2.557 45 S HA 0.514 4.990 4.470 0.009 0.000 0.291 45 S C -0.865 173.851 174.600 0.194 0.000 1.116 45 S CA -0.491 57.847 58.200 0.230 0.000 0.992 45 S CB 1.730 65.049 63.200 0.199 0.000 1.028 45 S HN 0.750 nan 8.310 nan 0.000 0.484 46 L N 4.847 126.202 121.223 0.221 0.000 2.361 46 L HA 0.434 4.779 4.340 0.009 0.000 0.278 46 L C 0.584 177.547 176.870 0.156 0.000 1.113 46 L CA 0.293 55.241 54.840 0.180 0.000 0.849 46 L CB 0.098 42.263 42.059 0.176 0.000 1.155 46 L HN 0.817 nan 8.230 nan 0.000 0.452 47 I N 0.983 121.644 120.570 0.151 0.000 4.035 47 I HA 0.423 4.598 4.170 0.009 0.000 0.321 47 I C -0.022 176.160 176.117 0.107 0.000 1.289 47 I CA -0.174 61.190 61.300 0.107 0.000 1.236 47 I CB -0.003 38.047 38.000 0.083 0.000 1.076 47 I HN 0.670 nan 8.210 nan 0.000 0.418 48 N N -0.043 118.752 118.700 0.158 0.000 3.277 48 N HA 0.123 4.869 4.740 0.009 0.000 0.278 48 N C 0.443 176.042 175.510 0.148 0.000 1.544 48 N CA -0.073 53.062 53.050 0.141 0.000 0.869 48 N CB 0.581 39.151 38.487 0.137 0.000 1.584 48 N HN -0.082 nan 8.380 nan 0.000 0.564 49 S N -1.496 114.274 115.700 0.117 0.000 2.469 49 S HA -0.151 4.325 4.470 0.009 0.000 0.238 49 S C 0.748 175.385 174.600 0.061 0.000 0.998 49 S CA 1.155 59.404 58.200 0.081 0.000 0.957 49 S CB -0.502 62.733 63.200 0.059 0.000 0.764 49 S HN 0.643 nan 8.310 nan 0.000 0.514 50 Q N -1.226 118.629 119.800 0.092 0.000 2.189 50 Q HA 0.311 4.656 4.340 0.009 0.000 0.223 50 Q C -1.230 174.600 176.000 -0.282 0.000 0.828 50 Q CA -0.249 55.505 55.803 -0.082 0.000 0.967 50 Q CB 0.674 29.342 28.738 -0.118 0.000 1.139 50 Q HN 0.626 nan 8.270 nan 0.000 0.497 51 W N 0.066 121.374 121.300 0.014 0.000 2.998 51 W HA 0.562 5.227 4.660 0.009 0.000 0.335 51 W C -1.001 175.535 176.519 0.028 0.000 1.110 51 W CA -0.627 56.725 57.345 0.011 0.000 1.230 51 W CB 1.508 30.964 29.460 -0.007 0.000 1.405 51 W HN -0.366 nan 8.180 nan 0.000 0.493 52 V N 3.584 123.665 119.914 0.279 0.000 2.656 52 V HA 0.517 4.643 4.120 0.009 0.000 0.307 52 V C -0.820 175.399 176.094 0.208 0.000 1.051 52 V CA -1.143 61.274 62.300 0.194 0.000 0.893 52 V CB 1.911 33.802 31.823 0.113 0.000 0.999 52 V HN 0.325 nan 8.190 nan 0.000 0.426 53 V N 4.190 124.206 119.914 0.170 0.000 2.532 53 V HA 0.849 4.974 4.120 0.009 0.000 0.295 53 V C 0.116 176.274 176.094 0.107 0.000 1.041 53 V CA 0.579 62.970 62.300 0.152 0.000 0.926 53 V CB 1.969 33.877 31.823 0.141 0.000 0.992 53 V HN 1.046 nan 8.190 nan 0.000 0.457 54 S N 3.838 119.586 115.700 0.079 0.000 2.880 54 S HA 0.861 5.337 4.470 0.009 0.000 0.308 54 S C -0.624 173.954 174.600 -0.036 0.000 1.195 54 S CA -0.010 58.200 58.200 0.016 0.000 0.866 54 S CB 1.543 64.734 63.200 -0.015 0.000 1.254 54 S HN 1.395 nan 8.310 nan 0.000 0.571 55 A N 0.597 123.341 122.820 -0.127 0.000 2.310 55 A HA 0.753 5.079 4.320 0.009 0.000 0.299 55 A C 1.162 178.572 177.584 -0.291 0.000 1.147 55 A CA 0.165 52.062 52.037 -0.233 0.000 0.818 55 A CB 0.464 19.211 19.000 -0.421 0.000 1.096 55 A HN 1.340 nan 8.150 nan 0.000 0.495 56 A N 1.110 123.703 122.820 -0.379 0.000 1.978 56 A HA -0.168 4.157 4.320 0.009 0.000 0.220 56 A C 1.710 179.027 177.584 -0.445 0.000 1.170 56 A CA 1.807 53.508 52.037 -0.560 0.000 0.636 56 A CB -0.998 17.217 19.000 -1.309 0.000 0.810 56 A HN 1.070 nan 8.150 nan 0.000 0.448 57 H N -2.358 116.556 119.070 -0.259 0.000 2.563 57 H HA 0.023 4.585 4.556 0.009 0.000 0.272 57 H C 1.299 176.698 175.328 0.117 0.000 1.005 57 H CA 1.065 57.122 56.048 0.016 0.000 1.171 57 H CB -0.640 29.202 29.762 0.132 0.000 1.351 57 H HN 0.410 nan 8.280 nan 0.000 0.602 58 c N 0.884 119.401 118.600 -0.138 0.000 2.626 58 c HA 0.055 4.631 4.570 0.009 0.000 0.266 58 c C 0.890 175.137 174.090 0.261 0.000 1.317 58 c CA -0.641 55.763 56.329 0.125 0.000 1.716 58 c CB -2.193 40.298 42.510 -0.032 0.000 1.819 58 c HN 0.554 nan 8.230 nan 0.000 0.578 59 Y N 4.053 124.387 120.300 0.056 0.000 2.717 59 Y HA 0.294 4.849 4.550 0.009 0.000 0.330 59 Y C 0.513 176.444 175.900 0.051 0.000 1.217 59 Y CA 0.780 58.913 58.100 0.056 0.000 1.506 59 Y CB -0.093 38.380 38.460 0.022 0.000 1.268 59 Y HN 0.517 nan 8.280 nan 0.000 0.561 60 K N 2.010 122.066 120.400 -0.574 0.000 2.672 60 K HA 0.508 4.834 4.320 0.009 0.000 0.295 60 K C -1.125 175.125 176.600 -0.584 0.000 1.042 60 K CA -0.723 55.223 56.287 -0.569 0.000 0.869 60 K CB 0.342 32.625 32.500 -0.362 0.000 1.541 60 K HN 0.504 nan 8.250 nan 0.000 0.396 61 S N -0.503 114.958 115.700 -0.397 0.000 2.585 61 S HA 0.474 4.949 4.470 0.009 0.000 0.273 61 S C 0.961 175.422 174.600 -0.233 0.000 1.339 61 S CA 0.245 58.276 58.200 -0.282 0.000 1.028 61 S CB 0.411 63.506 63.200 -0.175 0.000 0.906 61 S HN 1.786 nan 8.310 nan 0.000 0.528 62 G N 1.457 110.152 108.800 -0.175 0.000 2.295 62 G HA2 -0.219 3.747 3.960 0.009 0.000 0.287 62 G HA3 -0.219 3.747 3.960 0.009 0.000 0.287 62 G C -0.118 174.699 174.900 -0.137 0.000 1.055 62 G CA 0.131 45.143 45.100 -0.147 0.000 0.922 62 G HN 0.853 nan 8.290 nan 0.000 0.503 63 I N 0.142 120.646 120.570 -0.110 0.000 2.471 63 I HA 0.226 4.402 4.170 0.009 0.000 0.286 63 I C 0.765 176.844 176.117 -0.063 0.000 1.079 63 I CA 0.026 61.300 61.300 -0.044 0.000 1.398 63 I CB 1.299 39.295 38.000 -0.006 0.000 1.403 63 I HN 0.335 nan 8.210 nan 0.000 0.530 64 Q N 5.739 125.497 119.800 -0.069 0.000 2.293 64 Q HA 0.465 4.810 4.340 0.009 0.000 0.261 64 Q C -1.429 174.523 176.000 -0.080 0.000 0.960 64 Q CA -0.729 55.024 55.803 -0.083 0.000 0.882 64 Q CB 1.974 30.634 28.738 -0.129 0.000 1.275 64 Q HN 0.478 nan 8.270 nan 0.000 0.445 65 V N 4.926 124.813 119.914 -0.045 0.000 2.407 65 V HA 0.404 4.530 4.120 0.009 0.000 0.278 65 V C -0.152 175.963 176.094 0.034 0.000 1.037 65 V CA -0.404 61.884 62.300 -0.020 0.000 0.900 65 V CB 1.280 33.102 31.823 -0.002 0.000 0.983 65 V HN 0.736 nan 8.190 nan 0.000 0.459 66 R N 5.061 125.579 120.500 0.029 0.000 2.275 66 R HA 0.592 4.938 4.340 0.009 0.000 0.326 66 R C -1.154 175.242 176.300 0.161 0.000 0.973 66 R CA -0.541 55.651 56.100 0.154 0.000 0.854 66 R CB 1.129 31.400 30.300 -0.048 0.000 1.156 66 R HN 0.513 nan 8.270 nan 0.000 0.487 70 E N 0.467 120.782 120.200 0.192 0.000 2.319 70 E HA 0.578 4.934 4.350 0.009 0.000 0.268 70 E C 0.463 177.279 176.600 0.359 0.000 1.050 70 E CA -0.204 56.330 56.400 0.224 0.000 0.878 70 E CB 1.772 31.537 29.700 0.108 0.000 1.066 70 E HN 0.075 nan 8.360 nan 0.000 0.406 71 D N 1.420 122.002 120.400 0.304 0.000 2.971 71 D HA 0.033 4.679 4.640 0.009 0.000 0.221 71 D C -0.694 175.848 176.300 0.402 0.000 1.406 71 D CA -0.140 54.079 54.000 0.366 0.000 1.328 71 D CB 0.188 41.095 40.800 0.177 0.000 1.369 71 D HN 0.301 nan 8.370 nan 0.000 0.364 72 N N 1.222 120.044 118.700 0.203 0.000 2.462 72 N HA 0.129 4.874 4.740 0.009 0.000 0.242 72 N C 1.214 176.743 175.510 0.032 0.000 1.010 72 N CA -0.199 52.935 53.050 0.141 0.000 0.939 72 N CB 0.738 39.282 38.487 0.095 0.000 1.127 72 N HN 0.437 nan 8.380 nan 0.000 0.509 73 I N 0.404 120.918 120.570 -0.095 0.000 2.756 73 I HA -0.035 4.140 4.170 0.009 0.000 0.262 73 I C 0.475 176.519 176.117 -0.122 0.000 1.225 73 I CA 0.843 61.984 61.300 -0.265 0.000 1.472 73 I CB -0.078 37.595 38.000 -0.544 0.000 1.094 73 I HN 0.198 nan 8.210 nan 0.000 0.454 74 N N 0.753 119.428 118.700 -0.042 0.000 2.254 74 N HA 0.229 4.974 4.740 0.009 0.000 0.190 74 N C -0.304 175.216 175.510 0.017 0.000 1.107 74 N CA 0.324 53.366 53.050 -0.013 0.000 0.869 74 N CB 1.686 40.175 38.487 0.003 0.000 0.983 74 N HN 0.207 nan 8.380 nan 0.000 0.487 75 V N 1.492 121.427 119.914 0.035 0.000 2.524 75 V HA 0.279 4.405 4.120 0.009 0.000 0.297 75 V C -0.040 176.092 176.094 0.064 0.000 1.035 75 V CA -0.891 61.436 62.300 0.046 0.000 0.867 75 V CB 2.474 34.321 31.823 0.039 0.000 1.004 75 V HN -0.274 nan 8.190 nan 0.000 0.426 76 V N 5.347 125.304 119.914 0.072 0.000 2.470 76 V HA 0.232 4.357 4.120 0.009 0.000 0.276 76 V C 1.038 177.145 176.094 0.021 0.000 1.040 76 V CA 0.403 62.738 62.300 0.059 0.000 1.008 76 V CB 0.835 32.690 31.823 0.054 0.000 0.990 76 V HN 1.130 nan 8.190 nan 0.000 0.477 77 E N 3.500 123.704 120.200 0.008 0.000 2.702 77 E HA 0.486 4.841 4.350 0.009 0.000 0.225 77 E C 0.511 177.105 176.600 -0.010 0.000 0.942 77 E CA 0.173 56.576 56.400 0.004 0.000 1.210 77 E CB 1.285 30.996 29.700 0.020 0.000 1.143 77 E HN 0.911 nan 8.360 nan 0.000 0.544 78 G N 1.057 109.839 108.800 -0.031 0.000 2.435 78 G HA2 0.033 3.998 3.960 0.009 0.000 0.603 78 G HA3 0.033 3.998 3.960 0.009 0.000 0.603 78 G C -0.205 174.669 174.900 -0.043 0.000 1.496 78 G CA -0.361 44.714 45.100 -0.041 0.000 0.896 78 G HN 0.021 nan 8.290 nan 0.000 0.657 79 N N -1.519 117.145 118.700 -0.060 0.000 2.980 79 N HA -0.142 4.604 4.740 0.009 0.000 0.219 79 N C 0.407 175.868 175.510 -0.080 0.000 0.883 79 N CA 1.995 55.015 53.050 -0.051 0.000 1.018 79 N CB -0.836 37.642 38.487 -0.015 0.000 1.041 79 N HN 0.881 nan 8.380 nan 0.000 0.592 80 E N 1.538 121.647 120.200 -0.151 0.000 2.373 80 E HA 0.291 4.646 4.350 0.009 0.000 0.267 80 E C 0.161 176.539 176.600 -0.371 0.000 1.032 80 E CA 0.464 56.708 56.400 -0.259 0.000 0.889 80 E CB 0.548 29.954 29.700 -0.490 0.000 0.984 80 E HN 0.163 nan 8.360 nan 0.000 0.425 81 Q N 1.971 121.624 119.800 -0.246 0.000 2.310 81 Q HA 0.390 4.736 4.340 0.009 0.000 0.270 81 Q C -1.197 174.816 176.000 0.022 0.000 1.025 81 Q CA -0.651 55.040 55.803 -0.186 0.000 0.772 81 Q CB 1.229 29.934 28.738 -0.055 0.000 1.253 81 Q HN 0.379 nan 8.270 nan 0.000 0.450 82 F N 3.497 123.429 119.950 -0.030 0.000 2.361 82 F HA 0.528 5.061 4.527 0.009 0.000 0.364 82 F C -0.042 175.733 175.800 -0.041 0.000 1.117 82 F CA -1.165 56.811 58.000 -0.040 0.000 1.071 82 F CB 0.537 39.510 39.000 -0.044 0.000 1.188 82 F HN 0.327 nan 8.300 nan 0.000 0.464 83 I N 2.041 122.696 120.570 0.141 0.000 2.499 83 I HA 0.263 4.439 4.170 0.009 0.000 0.288 83 I C -0.135 175.984 176.117 0.002 0.000 1.048 83 I CA -0.663 60.665 61.300 0.046 0.000 1.062 83 I CB 2.096 40.105 38.000 0.016 0.000 1.238 83 I HN 0.324 nan 8.210 nan 0.000 0.426 84 S N 3.901 119.590 115.700 -0.019 0.000 2.562 84 S HA 0.364 4.839 4.470 0.009 0.000 0.281 84 S C 0.438 174.999 174.600 -0.065 0.000 1.333 84 S CA -0.663 57.510 58.200 -0.045 0.000 1.052 84 S CB 1.062 64.233 63.200 -0.048 0.000 0.884 84 S HN 0.697 nan 8.310 nan 0.000 0.506 85 A N 2.185 124.961 122.820 -0.074 0.000 2.477 85 A HA 0.374 4.700 4.320 0.009 0.000 0.246 85 A C 1.254 178.780 177.584 -0.097 0.000 1.078 85 A CA -0.121 51.860 52.037 -0.094 0.000 0.770 85 A CB 0.078 19.031 19.000 -0.078 0.000 1.011 85 A HN 0.941 nan 8.150 nan 0.000 0.494 86 S N 1.395 117.018 115.700 -0.128 0.000 2.497 86 S HA 0.233 4.709 4.470 0.009 0.000 0.218 86 S C 0.495 175.044 174.600 -0.085 0.000 1.023 86 S CA 0.224 58.360 58.200 -0.106 0.000 0.913 86 S CB 0.054 63.180 63.200 -0.123 0.000 0.800 86 S HN 0.679 nan 8.310 nan 0.000 0.505 87 K N 0.667 121.005 120.400 -0.103 0.000 2.523 87 K HA 0.581 4.907 4.320 0.009 0.000 0.257 87 K C -1.666 174.947 176.600 0.021 0.000 0.932 87 K CA -0.433 55.839 56.287 -0.026 0.000 0.812 87 K CB 2.326 34.809 32.500 -0.028 0.000 1.326 87 K HN 0.016 nan 8.250 nan 0.000 0.433 88 S N 2.284 118.063 115.700 0.131 0.000 2.756 88 S HA 0.478 4.954 4.470 0.009 0.000 0.303 88 S C -0.514 174.257 174.600 0.285 0.000 1.135 88 S CA -0.665 57.664 58.200 0.215 0.000 1.066 88 S CB 0.502 63.844 63.200 0.236 0.000 1.008 88 S HN 0.410 nan 8.310 nan 0.000 0.482 89 I N 3.324 124.061 120.570 0.278 0.000 2.359 89 I HA 0.310 4.486 4.170 0.009 0.000 0.284 89 I C -0.378 175.928 176.117 0.314 0.000 1.018 89 I CA -0.729 60.734 61.300 0.271 0.000 1.173 89 I CB 1.275 39.439 38.000 0.274 0.000 1.326 89 I HN 0.262 nan 8.210 nan 0.000 0.462 90 V N 5.618 125.643 119.914 0.187 0.000 2.649 90 V HA 0.071 4.196 4.120 0.009 0.000 0.292 90 V C 0.701 176.870 176.094 0.124 0.000 1.055 90 V CA -0.434 61.924 62.300 0.096 0.000 1.023 90 V CB 1.006 32.784 31.823 -0.075 0.000 0.992 90 V HN 0.586 nan 8.190 nan 0.000 0.480 91 H N 7.845 126.829 119.070 -0.142 0.000 3.001 91 H HA 0.033 4.595 4.556 0.011 0.000 0.334 91 H C -1.528 173.709 175.328 -0.152 0.000 1.034 91 H CA -1.069 54.698 56.048 -0.469 0.000 1.420 91 H CB 1.629 30.933 29.762 -0.763 0.000 1.405 91 H HN 0.399 nan 8.280 nan 0.000 0.593 92 P HA -0.064 nan 4.420 nan 0.000 0.225 92 P C 0.725 178.062 177.300 0.062 0.000 1.148 92 P CA 0.753 63.807 63.100 -0.078 0.000 0.779 92 P CB 0.415 32.055 31.700 -0.101 0.000 0.780 93 S N -1.830 114.032 115.700 0.271 0.000 2.557 93 S HA 0.060 4.535 4.470 0.009 0.000 0.223 93 S C 0.366 175.064 174.600 0.164 0.000 0.969 93 S CA -0.581 57.750 58.200 0.219 0.000 0.927 93 S CB -0.838 62.497 63.200 0.225 0.000 0.806 93 S HN 0.116 nan 8.310 nan 0.000 0.489 94 Y N 4.102 124.436 120.300 0.056 0.000 2.717 94 Y HA 0.169 4.724 4.550 0.008 0.000 0.330 94 Y C 0.135 176.022 175.900 -0.023 0.000 1.217 94 Y CA -0.446 57.643 58.100 -0.018 0.000 1.506 94 Y CB 0.156 38.604 38.460 -0.020 0.000 1.268 94 Y HN 0.051 nan 8.280 nan 0.000 0.561 95 N N 3.636 121.970 118.700 -0.609 0.000 2.483 95 N HA 0.087 4.832 4.740 0.009 0.000 0.267 95 N C 0.102 175.081 175.510 -0.885 0.000 0.998 95 N CA 0.209 52.912 53.050 -0.579 0.000 0.918 95 N CB 1.327 39.649 38.487 -0.274 0.000 1.215 95 N HN 0.740 nan 8.380 nan 0.000 0.500 96 S N 2.922 118.089 115.700 -0.889 0.000 2.481 96 S HA -0.022 4.453 4.470 0.009 0.000 0.231 96 S C 1.119 175.528 174.600 -0.318 0.000 0.996 96 S CA 0.410 58.237 58.200 -0.621 0.000 0.942 96 S CB 0.045 63.077 63.200 -0.280 0.000 0.768 96 S HN 0.513 nan 8.310 nan 0.000 0.520 97 N N 2.000 120.526 118.700 -0.290 0.000 2.250 97 N HA -0.021 4.724 4.740 0.009 0.000 0.181 97 N C 1.749 177.105 175.510 -0.257 0.000 1.017 97 N CA 1.928 54.846 53.050 -0.220 0.000 0.866 97 N CB -0.440 37.943 38.487 -0.174 0.000 0.985 97 N HN 0.809 nan 8.380 nan 0.000 0.429 98 T N -2.051 112.340 114.554 -0.272 0.000 2.985 98 T HA 0.312 4.668 4.350 0.009 0.000 0.254 98 T C 0.947 175.449 174.700 -0.331 0.000 1.021 98 T CA -0.180 61.751 62.100 -0.282 0.000 0.957 98 T CB 0.249 69.009 68.868 -0.179 0.000 1.047 98 T HN 0.123 nan 8.240 nan 0.000 0.511 99 L N 0.174 121.236 121.223 -0.268 0.000 4.232 99 L HA -0.172 4.174 4.340 0.009 0.000 0.415 99 L C 0.140 177.042 176.870 0.053 0.000 1.168 99 L CA 0.115 54.907 54.840 -0.079 0.000 0.966 99 L CB -2.431 39.498 42.059 -0.217 0.000 2.052 99 L HN 0.367 nan 8.230 nan 0.000 0.887 100 N N 2.148 120.836 118.700 -0.019 0.000 2.492 100 N HA 0.091 4.837 4.740 0.009 0.000 0.262 100 N C 0.776 176.340 175.510 0.089 0.000 1.202 100 N CA 0.712 53.788 53.050 0.042 0.000 0.926 100 N CB 0.280 38.763 38.487 -0.006 0.000 1.078 100 N HN 0.255 nan 8.380 nan 0.000 0.454 101 N N 0.954 119.703 118.700 0.083 0.000 2.758 101 N HA -0.222 4.523 4.740 0.009 0.000 0.248 101 N C -1.294 174.187 175.510 -0.049 0.000 1.076 101 N CA 0.456 53.464 53.050 -0.070 0.000 0.696 101 N CB -1.091 37.270 38.487 -0.209 0.000 0.979 101 N HN 0.642 nan 8.380 nan 0.000 0.550 102 D N 1.361 121.778 120.400 0.028 0.000 2.551 102 D HA 0.419 5.064 4.640 0.009 0.000 0.223 102 D C 0.042 176.231 176.300 -0.185 0.000 1.144 102 D CA 0.039 54.042 54.000 0.004 0.000 1.025 102 D CB -0.215 40.701 40.800 0.193 0.000 1.085 102 D HN 0.504 nan 8.370 nan 0.000 0.506 103 I N 1.866 122.254 120.570 -0.303 0.000 2.752 103 I HA 0.454 4.630 4.170 0.009 0.000 0.295 103 I C -1.852 174.197 176.117 -0.114 0.000 1.219 103 I CA -0.920 60.230 61.300 -0.249 0.000 1.030 103 I CB 1.855 39.583 38.000 -0.454 0.000 1.259 103 I HN 0.151 nan 8.210 nan 0.000 0.423 104 M N 7.519 127.147 119.600 0.046 0.000 2.421 104 M HA 0.539 5.025 4.480 0.009 0.000 0.287 104 M C -2.306 174.150 176.300 0.260 0.000 1.183 104 M CA -0.594 54.812 55.300 0.177 0.000 0.916 104 M CB 2.280 34.929 32.600 0.082 0.000 1.701 104 M HN 0.539 nan 8.290 nan 0.000 0.470 105 L N 4.881 126.308 121.223 0.340 0.000 2.329 105 L HA 0.631 4.977 4.340 0.009 0.000 0.279 105 L C -1.055 176.033 176.870 0.365 0.000 1.014 105 L CA -0.678 54.368 54.840 0.343 0.000 0.814 105 L CB 2.031 44.250 42.059 0.266 0.000 1.257 105 L HN 0.673 nan 8.230 nan 0.000 0.424 106 I N 3.226 123.973 120.570 0.295 0.000 2.406 106 I HA 0.333 4.509 4.170 0.009 0.000 0.290 106 I C -0.205 175.823 176.117 -0.148 0.000 0.999 106 I CA -0.630 60.727 61.300 0.095 0.000 1.124 106 I CB 1.905 39.932 38.000 0.045 0.000 1.289 106 I HN 0.508 nan 8.210 nan 0.000 0.441 107 K N 6.950 127.034 120.400 -0.527 0.000 2.183 107 K HA 0.550 4.876 4.320 0.009 0.000 0.274 107 K C -0.858 175.427 176.600 -0.524 0.000 1.009 107 K CA -0.586 55.058 56.287 -1.071 0.000 0.888 107 K CB 1.037 32.725 32.500 -1.353 0.000 1.078 107 K HN 0.543 nan 8.250 nan 0.000 0.459 108 L N 4.423 125.372 121.223 -0.457 0.000 2.371 108 L HA 0.160 4.506 4.340 0.009 0.000 0.272 108 L C 1.575 178.318 176.870 -0.213 0.000 1.124 108 L CA -0.181 54.511 54.840 -0.246 0.000 0.816 108 L CB 0.856 42.817 42.059 -0.163 0.000 1.129 108 L HN 0.786 nan 8.230 nan 0.000 0.448 109 K N 1.037 121.355 120.400 -0.138 0.000 2.147 109 K HA -0.086 4.240 4.320 0.009 0.000 0.205 109 K C 0.489 177.038 176.600 -0.086 0.000 1.049 109 K CA 1.015 57.238 56.287 -0.106 0.000 0.936 109 K CB 0.265 32.721 32.500 -0.073 0.000 0.722 109 K HN 0.784 nan 8.250 nan 0.000 0.446 110 S N -1.129 114.526 115.700 -0.074 0.000 2.570 110 S HA 0.662 5.137 4.470 0.009 0.000 0.286 110 S C -0.704 173.863 174.600 -0.054 0.000 1.099 110 S CA -1.034 57.133 58.200 -0.055 0.000 0.913 110 S CB 1.913 65.092 63.200 -0.034 0.000 1.085 110 S HN 0.191 nan 8.310 nan 0.000 0.480 111 A N 1.314 124.111 122.820 -0.037 0.000 2.462 111 A HA 0.641 4.967 4.320 0.009 0.000 0.243 111 A C 0.809 178.387 177.584 -0.010 0.000 1.076 111 A CA -0.016 52.008 52.037 -0.022 0.000 0.773 111 A CB -0.655 18.344 19.000 -0.002 0.000 1.010 111 A HN 1.649 nan 8.150 nan 0.000 0.493 112 A N 1.977 124.797 122.820 0.001 0.000 2.386 112 A HA 0.493 4.819 4.320 0.009 0.000 0.248 112 A C 0.827 178.418 177.584 0.012 0.000 1.082 112 A CA 0.446 52.489 52.037 0.010 0.000 0.789 112 A CB 0.067 19.084 19.000 0.027 0.000 1.025 112 A HN 1.500 nan 8.150 nan 0.000 0.490 113 S N 0.854 116.558 115.700 0.007 0.000 2.439 113 S HA 0.393 4.869 4.470 0.009 0.000 0.282 113 S C 0.474 175.084 174.600 0.016 0.000 1.170 113 S CA -0.634 57.570 58.200 0.007 0.000 1.054 113 S CB -0.425 62.773 63.200 -0.004 0.000 0.956 113 S HN 0.525 nan 8.310 nan 0.000 0.490 114 L N 4.015 125.251 121.223 0.023 0.000 2.628 114 L HA 0.304 4.649 4.340 0.009 0.000 0.229 114 L C 0.930 177.814 176.870 0.023 0.000 1.137 114 L CA -0.230 54.627 54.840 0.029 0.000 0.909 114 L CB -0.577 41.506 42.059 0.040 0.000 1.137 114 L HN 0.536 nan 8.230 nan 0.000 0.470 115 N N 1.662 120.371 118.700 0.015 0.000 3.050 115 N HA 0.104 4.850 4.740 0.009 0.000 0.289 115 N C -0.214 175.301 175.510 0.008 0.000 1.209 115 N CA 0.110 53.167 53.050 0.012 0.000 1.154 115 N CB 0.144 38.635 38.487 0.008 0.000 1.444 115 N HN 0.373 nan 8.380 nan 0.000 0.529 116 S N 0.678 116.385 115.700 0.012 0.000 2.680 116 S HA 0.363 4.838 4.470 0.009 0.000 0.276 116 S C 0.446 175.055 174.600 0.014 0.000 1.189 116 S CA -0.884 57.322 58.200 0.009 0.000 0.909 116 S CB 0.788 63.992 63.200 0.006 0.000 1.227 116 S HN 0.125 nan 8.310 nan 0.000 0.501 117 R N 0.028 120.536 120.500 0.012 0.000 2.119 117 R HA 0.237 4.582 4.340 0.009 0.000 0.222 117 R C 0.380 176.695 176.300 0.025 0.000 1.088 117 R CA 0.778 56.887 56.100 0.016 0.000 0.984 117 R CB -0.631 29.675 30.300 0.011 0.000 0.884 117 R HN 0.574 nan 8.270 nan 0.000 0.447 118 V N 1.762 121.694 119.914 0.030 0.000 2.655 118 V HA 0.254 4.380 4.120 0.009 0.000 0.300 118 V C 0.559 176.691 176.094 0.064 0.000 1.044 118 V CA 0.060 62.389 62.300 0.048 0.000 1.095 118 V CB 1.047 32.898 31.823 0.046 0.000 0.952 118 V HN 0.320 nan 8.190 nan 0.000 0.485 119 A N 4.007 126.885 122.820 0.096 0.000 2.593 119 A HA 0.799 5.124 4.320 0.009 0.000 0.290 119 A C -0.326 177.356 177.584 0.163 0.000 1.126 119 A CA -0.601 51.504 52.037 0.113 0.000 0.695 119 A CB 1.580 20.645 19.000 0.108 0.000 1.290 119 A HN 0.645 nan 8.150 nan 0.000 0.414 120 S N -0.488 115.291 115.700 0.132 0.000 2.632 120 S HA 0.578 5.053 4.470 0.009 0.000 0.267 120 S C -0.298 174.355 174.600 0.089 0.000 1.276 120 S CA -0.143 58.132 58.200 0.126 0.000 0.998 120 S CB 1.027 64.277 63.200 0.083 0.000 0.953 120 S HN 0.832 nan 8.310 nan 0.000 0.547 121 I N 1.116 121.684 120.570 -0.003 0.000 2.441 121 I HA 0.374 4.550 4.170 0.009 0.000 0.295 121 I C -0.060 175.988 176.117 -0.114 0.000 0.994 121 I CA -0.026 61.153 61.300 -0.203 0.000 1.144 121 I CB 1.524 39.156 38.000 -0.614 0.000 1.314 121 I HN 0.499 nan 8.210 nan 0.000 0.445 122 S N 6.604 122.242 115.700 -0.104 0.000 2.572 122 S HA 0.392 4.868 4.470 0.009 0.000 0.279 122 S C 0.039 174.605 174.600 -0.056 0.000 1.341 122 S CA -0.435 57.729 58.200 -0.059 0.000 1.043 122 S CB 0.229 63.400 63.200 -0.048 0.000 0.887 122 S HN 0.493 nan 8.310 nan 0.000 0.516 123 L N 3.774 124.982 121.223 -0.026 0.000 2.453 123 L HA 0.331 4.677 4.340 0.009 0.000 0.261 123 L C -1.886 174.977 176.870 -0.013 0.000 1.179 123 L CA -1.969 52.867 54.840 -0.008 0.000 0.813 123 L CB -0.089 41.976 42.059 0.010 0.000 1.110 123 L HN 0.387 nan 8.230 nan 0.000 0.466 124 P HA 0.114 nan 4.420 nan 0.000 0.271 124 P C -0.556 176.738 177.300 -0.011 0.000 1.218 124 P CA -0.378 62.714 63.100 -0.014 0.000 0.780 124 P CB 0.669 32.362 31.700 -0.011 0.000 0.901 128 c N 2.146 120.708 118.600 -0.063 0.000 2.539 128 c HA 0.847 5.423 4.570 0.009 0.000 0.392 128 c C 1.517 175.531 174.090 -0.127 0.000 1.269 128 c CA 0.266 56.537 56.329 -0.097 0.000 2.250 128 c CB -0.057 42.399 42.510 -0.090 0.000 2.584 128 c HN 1.104 nan 8.230 nan 0.000 0.589 129 A N 3.215 125.918 122.820 -0.195 0.000 2.313 129 A HA 0.593 4.919 4.320 0.009 0.000 0.261 129 A C 0.435 177.905 177.584 -0.189 0.000 1.090 129 A CA -0.026 51.894 52.037 -0.195 0.000 0.807 129 A CB 0.220 19.070 19.000 -0.251 0.000 1.055 129 A HN 0.892 nan 8.150 nan 0.000 0.492 133 G N 0.642 109.411 108.800 -0.051 0.000 2.254 133 G HA2 -0.094 3.871 3.960 0.009 0.000 0.225 133 G HA3 -0.094 3.871 3.960 0.009 0.000 0.225 133 G C 0.578 175.448 174.900 -0.049 0.000 1.003 133 G CA 0.545 45.618 45.100 -0.045 0.000 0.622 133 G HN 1.729 nan 8.290 nan 0.000 0.507 134 T N 3.402 117.919 114.554 -0.062 0.000 2.902 134 T HA 0.412 4.768 4.350 0.009 0.000 0.301 134 T C 0.289 174.956 174.700 -0.056 0.000 1.012 134 T CA 0.338 62.402 62.100 -0.061 0.000 1.151 134 T CB 1.053 69.870 68.868 -0.085 0.000 0.946 134 T HN 0.312 nan 8.240 nan 0.000 0.542 135 Q N 1.829 121.609 119.800 -0.034 0.000 2.267 135 Q HA 0.383 4.728 4.340 0.009 0.000 0.255 135 Q C -0.515 175.476 176.000 -0.015 0.000 0.923 135 Q CA -0.226 55.566 55.803 -0.018 0.000 0.925 135 Q CB 1.257 30.000 28.738 0.009 0.000 1.195 135 Q HN 0.715 nan 8.270 nan 0.000 0.417 136 c N 1.898 120.491 118.600 -0.012 0.000 2.848 136 c HA 0.627 5.203 4.570 0.009 0.000 0.317 136 c C -0.410 173.692 174.090 0.020 0.000 1.260 136 c CA -0.901 55.423 56.329 -0.009 0.000 1.656 136 c CB 1.302 43.790 42.510 -0.038 0.000 2.174 136 c HN 0.754 nan 8.230 nan 0.000 0.479 137 L N 2.409 123.652 121.223 0.033 0.000 2.287 137 L HA 0.708 5.053 4.340 0.009 0.000 0.287 137 L C -0.754 176.133 176.870 0.028 0.000 1.022 137 L CA 0.022 54.893 54.840 0.052 0.000 0.814 137 L CB 0.288 42.400 42.059 0.088 0.000 1.217 137 L HN 0.569 nan 8.230 nan 0.000 0.420 138 I N 4.200 124.770 120.570 -0.001 0.000 2.474 138 I HA 0.654 4.829 4.170 0.009 0.000 0.294 138 I C -0.325 175.762 176.117 -0.049 0.000 1.005 138 I CA -0.423 60.869 61.300 -0.012 0.000 1.113 138 I CB 1.977 39.969 38.000 -0.014 0.000 1.289 138 I HN 0.735 nan 8.210 nan 0.000 0.436 139 S N 3.077 118.744 115.700 -0.055 0.000 2.579 139 S HA 0.996 5.471 4.470 0.009 0.000 0.272 139 S C -0.566 173.930 174.600 -0.172 0.000 1.141 139 S CA -0.736 57.360 58.200 -0.174 0.000 0.843 139 S CB 2.497 65.556 63.200 -0.236 0.000 1.122 139 S HN 1.152 nan 8.310 nan 0.000 0.468 140 G N -0.298 108.312 108.800 -0.316 0.000 2.316 140 G HA2 0.401 4.366 3.960 0.009 0.000 0.296 140 G HA3 0.401 4.366 3.960 0.009 0.000 0.296 140 G C -1.515 173.181 174.900 -0.341 0.000 1.399 140 G CA -0.805 44.148 45.100 -0.246 0.000 0.833 140 G HN 0.651 nan 8.290 nan 0.000 0.565 141 W N 1.272 122.519 121.300 -0.088 0.000 3.015 141 W HA 0.405 5.071 4.660 0.010 0.000 0.429 141 W C 1.002 177.520 176.519 -0.001 0.000 0.976 141 W CA -0.138 57.097 57.345 -0.184 0.000 2.086 141 W CB 0.955 30.073 29.460 -0.570 0.000 1.125 141 W HN 0.804 nan 8.180 nan 0.000 0.721 142 G N 1.131 110.099 108.800 0.280 0.000 2.588 142 G HA2 -0.045 3.920 3.960 0.009 0.000 0.278 142 G HA3 -0.045 3.920 3.960 0.009 0.000 0.278 142 G C -0.003 175.083 174.900 0.311 0.000 1.307 142 G CA -0.421 44.904 45.100 0.376 0.000 1.016 142 G HN -0.036 nan 8.290 nan 0.000 0.503 143 N N -0.905 117.947 118.700 0.253 0.000 2.407 143 N HA 0.013 4.759 4.740 0.009 0.000 0.250 143 N C 1.442 176.929 175.510 -0.037 0.000 1.236 143 N CA 0.795 53.778 53.050 -0.111 0.000 0.879 143 N CB 0.968 39.332 38.487 -0.205 0.000 1.088 143 N HN 0.469 nan 8.380 nan 0.000 0.450 144 T N -0.833 113.676 114.554 -0.075 0.000 3.054 144 T HA 0.255 4.610 4.350 0.009 0.000 0.255 144 T C 0.298 174.972 174.700 -0.043 0.000 1.035 144 T CA 0.054 62.133 62.100 -0.036 0.000 0.941 144 T CB 0.055 68.909 68.868 -0.023 0.000 1.026 144 T HN 0.328 nan 8.240 nan 0.000 0.533 145 K N 1.659 122.016 120.400 -0.071 0.000 2.182 145 K HA 0.441 4.766 4.320 0.009 0.000 0.262 145 K C 0.912 177.490 176.600 -0.036 0.000 0.957 145 K CA -0.240 56.015 56.287 -0.053 0.000 0.842 145 K CB 1.678 34.137 32.500 -0.068 0.000 1.099 145 K HN 0.171 nan 8.250 nan 0.000 0.438 146 S N 0.156 115.845 115.700 -0.019 0.000 2.489 146 S HA -0.029 4.447 4.470 0.009 0.000 0.228 146 S C 0.751 175.348 174.600 -0.005 0.000 0.995 146 S CA 0.109 58.306 58.200 -0.005 0.000 0.934 146 S CB 0.125 63.325 63.200 0.001 0.000 0.771 146 S HN 0.436 nan 8.310 nan 0.000 0.522 147 S N -1.101 114.590 115.700 -0.015 0.000 2.565 147 S HA 0.594 5.070 4.470 0.009 0.000 0.269 147 S C -0.045 174.540 174.600 -0.026 0.000 1.153 147 S CA 0.142 58.334 58.200 -0.015 0.000 0.835 147 S CB 0.862 64.058 63.200 -0.005 0.000 1.122 147 S HN 1.719 nan 8.310 nan 0.000 0.462 148 G N 1.552 110.336 108.800 -0.027 0.000 2.750 148 G HA2 -0.018 3.947 3.960 0.009 0.000 0.228 148 G HA3 -0.018 3.947 3.960 0.009 0.000 0.228 148 G C -0.506 174.346 174.900 -0.080 0.000 1.367 148 G CA -0.116 44.959 45.100 -0.042 0.000 0.871 148 G HN 1.420 nan 8.290 nan 0.000 0.560 149 T N 0.209 114.696 114.554 -0.112 0.000 3.031 149 T HA 0.621 4.976 4.350 0.009 0.000 0.305 149 T C -0.576 173.959 174.700 -0.275 0.000 0.985 149 T CA 0.440 62.400 62.100 -0.232 0.000 1.008 149 T CB 1.493 70.254 68.868 -0.179 0.000 1.005 149 T HN 1.390 nan 8.240 nan 0.000 0.444 150 S N 3.103 118.577 115.700 -0.377 0.000 2.776 150 S HA 0.591 5.067 4.470 0.009 0.000 0.284 150 S C -1.561 172.872 174.600 -0.278 0.000 1.160 150 S CA -0.567 57.490 58.200 -0.239 0.000 1.051 150 S CB 0.345 63.481 63.200 -0.107 0.000 1.037 150 S HN 0.514 nan 8.310 nan 0.000 0.485 151 Y N 5.010 125.336 120.300 0.044 0.000 2.326 151 Y HA 0.477 5.033 4.550 0.009 0.000 0.337 151 Y C -1.621 174.315 175.900 0.060 0.000 1.023 151 Y CA -1.833 56.303 58.100 0.060 0.000 1.143 151 Y CB 0.837 39.338 38.460 0.068 0.000 1.183 151 Y HN 0.494 nan 8.280 nan 0.000 0.485 152 P HA 0.156 nan 4.420 nan 0.000 0.276 152 P C -0.352 177.066 177.300 0.196 0.000 1.244 152 P CA -0.276 62.919 63.100 0.157 0.000 0.801 152 P CB 1.757 33.526 31.700 0.116 0.000 1.006 153 D N -0.329 120.161 120.400 0.151 0.000 2.162 153 D HA -0.026 4.620 4.640 0.009 0.000 0.203 153 D C 0.829 177.276 176.300 0.244 0.000 0.967 153 D CA 1.154 55.240 54.000 0.144 0.000 0.840 153 D CB -0.054 40.804 40.800 0.097 0.000 0.972 153 D HN 0.291 nan 8.370 nan 0.000 0.482 154 V N -1.002 119.051 119.914 0.231 0.000 2.881 154 V HA 0.457 4.582 4.120 0.009 0.000 0.316 154 V C -0.071 176.055 176.094 0.054 0.000 1.070 154 V CA -1.366 61.080 62.300 0.242 0.000 0.976 154 V CB 1.894 33.786 31.823 0.115 0.000 1.038 154 V HN -0.105 nan 8.190 nan 0.000 0.446 155 L N 3.248 124.378 121.223 -0.155 0.000 2.455 155 L HA 0.394 4.739 4.340 0.009 0.000 0.272 155 L C 0.217 176.801 176.870 -0.477 0.000 1.174 155 L CA 0.726 55.080 54.840 -0.811 0.000 0.869 155 L CB -0.127 41.442 42.059 -0.817 0.000 1.130 155 L HN 0.756 nan 8.230 nan 0.000 0.474 156 K N 3.932 124.032 120.400 -0.500 0.000 2.166 156 K HA 0.564 4.890 4.320 0.009 0.000 0.245 156 K C -1.046 175.291 176.600 -0.439 0.000 0.967 156 K CA -0.436 55.629 56.287 -0.370 0.000 0.863 156 K CB 1.694 34.052 32.500 -0.236 0.000 1.107 156 K HN 0.618 nan 8.250 nan 0.000 0.436 157 c N 1.308 119.555 118.600 -0.588 0.000 2.802 157 c HA 0.694 5.270 4.570 0.009 0.000 0.307 157 c C -1.154 172.569 174.090 -0.611 0.000 1.222 157 c CA -0.815 55.119 56.329 -0.659 0.000 1.580 157 c CB 1.576 43.509 42.510 -0.962 0.000 2.119 157 c HN 0.770 nan 8.230 nan 0.000 0.479 158 L N 2.737 123.815 121.223 -0.241 0.000 2.526 158 L HA 0.552 4.898 4.340 0.009 0.000 0.263 158 L C -1.271 175.674 176.870 0.126 0.000 0.943 158 L CA -0.184 54.664 54.840 0.014 0.000 0.859 158 L CB 1.354 43.439 42.059 0.042 0.000 1.313 158 L HN 0.498 nan 8.230 nan 0.000 0.406 159 K N 3.990 124.533 120.400 0.237 0.000 2.201 159 K HA 0.870 5.195 4.320 0.009 0.000 0.278 159 K C -0.858 175.879 176.600 0.227 0.000 1.027 159 K CA -0.330 56.073 56.287 0.192 0.000 0.909 159 K CB 1.745 34.358 32.500 0.189 0.000 1.062 159 K HN 0.752 nan 8.250 nan 0.000 0.465 160 A N 4.507 127.396 122.820 0.115 0.000 2.517 160 A HA 0.573 4.898 4.320 0.009 0.000 0.297 160 A C -2.790 174.730 177.584 -0.106 0.000 1.050 160 A CA -1.360 50.678 52.037 0.003 0.000 0.694 160 A CB 1.848 20.859 19.000 0.017 0.000 1.277 160 A HN 0.384 nan 8.150 nan 0.000 0.400 161 P HA 0.477 nan 4.420 nan 0.000 0.284 161 P C -0.450 176.784 177.300 -0.110 0.000 1.258 161 P CA -0.333 62.678 63.100 -0.148 0.000 0.824 161 P CB 0.877 32.480 31.700 -0.163 0.000 1.038 162 I N 2.158 122.693 120.570 -0.059 0.000 2.618 162 I HA 0.050 4.225 4.170 0.009 0.000 0.284 162 I C 0.891 177.007 176.117 -0.001 0.000 1.146 162 I CA -0.030 61.272 61.300 0.002 0.000 1.425 162 I CB 0.003 37.938 38.000 -0.109 0.000 1.383 162 I HN 0.128 nan 8.210 nan 0.000 0.562 163 L N 5.414 126.673 121.223 0.060 0.000 2.399 163 L HA 0.314 4.660 4.340 0.009 0.000 0.265 163 L C 0.690 177.589 176.870 0.049 0.000 1.089 163 L CA -0.628 54.233 54.840 0.034 0.000 0.802 163 L CB 1.366 43.452 42.059 0.044 0.000 1.180 163 L HN 0.670 nan 8.230 nan 0.000 0.454 164 S N -1.089 114.628 115.700 0.029 0.000 2.568 164 S HA -0.050 4.426 4.470 0.009 0.000 0.282 164 S C 0.610 175.241 174.600 0.051 0.000 1.338 164 S CA -0.437 57.780 58.200 0.028 0.000 1.045 164 S CB 1.063 64.273 63.200 0.017 0.000 0.873 164 S HN 0.744 nan 8.310 nan 0.000 0.516 165 D N 2.028 122.458 120.400 0.051 0.000 2.133 165 D HA -0.187 4.458 4.640 0.009 0.000 0.195 165 D C 2.162 178.497 176.300 0.058 0.000 0.997 165 D CA 2.213 56.252 54.000 0.064 0.000 0.840 165 D CB -0.357 40.474 40.800 0.052 0.000 0.947 165 D HN 0.708 nan 8.370 nan 0.000 0.452 166 S N -1.102 114.623 115.700 0.042 0.000 2.368 166 S HA -0.132 4.344 4.470 0.009 0.000 0.225 166 S C 2.196 176.819 174.600 0.038 0.000 1.030 166 S CA 1.266 59.488 58.200 0.036 0.000 0.999 166 S CB -0.542 62.673 63.200 0.025 0.000 0.844 166 S HN 0.138 nan 8.310 nan 0.000 0.459 167 S N 0.730 116.451 115.700 0.035 0.000 2.382 167 S HA -0.113 4.363 4.470 0.009 0.000 0.228 167 S C 2.146 176.774 174.600 0.046 0.000 1.027 167 S CA 1.013 59.231 58.200 0.030 0.000 0.991 167 S CB -0.931 62.284 63.200 0.025 0.000 0.823 167 S HN 0.750 nan 8.310 nan 0.000 0.469 168 c N 2.066 120.712 118.600 0.076 0.000 2.432 168 c HA -0.003 4.572 4.570 0.009 0.000 0.277 168 c C 2.483 176.660 174.090 0.145 0.000 1.249 168 c CA 0.878 57.280 56.329 0.123 0.000 1.725 168 c CB -1.030 41.553 42.510 0.123 0.000 2.028 168 c HN 0.520 nan 8.230 nan 0.000 0.477 169 K N 0.015 120.479 120.400 0.108 0.000 2.217 169 K HA -0.088 4.238 4.320 0.009 0.000 0.202 169 K C 2.327 178.974 176.600 0.078 0.000 1.051 169 K CA 1.311 57.664 56.287 0.110 0.000 0.952 169 K CB -0.243 32.307 32.500 0.084 0.000 0.736 169 K HN 0.467 nan 8.250 nan 0.000 0.453 170 S N 0.341 116.066 115.700 0.042 0.000 2.414 170 S HA -0.006 4.470 4.470 0.009 0.000 0.227 170 S C 1.885 176.459 174.600 -0.044 0.000 1.022 170 S CA 0.846 59.050 58.200 0.007 0.000 0.958 170 S CB 0.030 63.230 63.200 0.001 0.000 0.797 170 S HN 0.364 nan 8.310 nan 0.000 0.493 171 A N -0.514 122.256 122.820 -0.083 0.000 1.970 171 A HA 0.215 4.540 4.320 0.009 0.000 0.216 171 A C 0.333 177.604 177.584 -0.522 0.000 1.170 171 A CA 0.722 52.575 52.037 -0.308 0.000 0.645 171 A CB -0.245 18.549 19.000 -0.344 0.000 0.816 171 A HN 0.601 nan 8.150 nan 0.000 0.447 172 Y N -0.290 120.033 120.300 0.038 0.000 2.470 172 Y HA 0.308 4.862 4.550 0.007 0.000 0.352 172 Y C -2.710 173.252 175.900 0.103 0.000 0.967 172 Y CA -3.310 54.847 58.100 0.094 0.000 1.121 172 Y CB 0.394 38.918 38.460 0.107 0.000 1.149 172 Y HN 0.105 nan 8.280 nan 0.000 0.641 173 P HA 0.098 nan 4.420 nan 0.000 0.264 173 P C 1.100 178.477 177.300 0.127 0.000 1.193 173 P CA 1.497 64.664 63.100 0.113 0.000 0.763 173 P CB 0.881 32.618 31.700 0.063 0.000 0.810 174 G N 2.930 111.795 108.800 0.108 0.000 2.179 174 G HA2 -0.306 3.660 3.960 0.009 0.000 0.260 174 G HA3 -0.306 3.660 3.960 0.009 0.000 0.260 174 G C 0.700 175.661 174.900 0.102 0.000 0.977 174 G CA 0.165 45.315 45.100 0.085 0.000 0.641 174 G HN 0.582 nan 8.290 nan 0.000 0.533 175 Q N -0.852 119.051 119.800 0.171 0.000 2.214 175 Q HA 0.342 4.687 4.340 0.009 0.000 0.229 175 Q C 0.405 176.553 176.000 0.247 0.000 0.835 175 Q CA -0.176 55.746 55.803 0.199 0.000 0.953 175 Q CB 1.098 30.032 28.738 0.328 0.000 1.131 175 Q HN 0.482 nan 8.270 nan 0.000 0.501 176 I N 2.892 123.590 120.570 0.214 0.000 2.297 176 I HA 0.134 4.310 4.170 0.009 0.000 0.291 176 I C 0.903 177.099 176.117 0.132 0.000 1.033 176 I CA 0.121 61.532 61.300 0.185 0.000 1.253 176 I CB 0.660 38.753 38.000 0.155 0.000 1.396 176 I HN 0.049 nan 8.210 nan 0.000 0.476 177 T N 1.683 116.314 114.554 0.129 0.000 2.849 177 T HA 0.213 4.569 4.350 0.009 0.000 0.276 177 T C 1.311 176.066 174.700 0.091 0.000 0.971 177 T CA -0.190 61.965 62.100 0.092 0.000 0.949 177 T CB 1.102 70.016 68.868 0.078 0.000 1.093 177 T HN 0.571 nan 8.240 nan 0.000 0.545 178 S N 0.194 115.932 115.700 0.063 0.000 2.547 178 S HA -0.066 4.409 4.470 0.009 0.000 0.235 178 S C 1.035 175.677 174.600 0.069 0.000 0.980 178 S CA 0.248 58.481 58.200 0.054 0.000 0.941 178 S CB -0.643 62.568 63.200 0.018 0.000 0.763 178 S HN 0.713 nan 8.310 nan 0.000 0.532 179 N N 0.814 119.571 118.700 0.095 0.000 2.251 179 N HA 0.373 5.119 4.740 0.009 0.000 0.217 179 N C -0.438 175.206 175.510 0.224 0.000 1.124 179 N CA 0.240 53.382 53.050 0.154 0.000 0.843 179 N CB 0.264 38.860 38.487 0.182 0.000 1.024 179 N HN 0.522 nan 8.380 nan 0.000 0.501 180 M N 0.249 119.967 119.600 0.196 0.000 2.572 180 M HA 0.477 4.963 4.480 0.009 0.000 0.299 180 M C -1.235 175.208 176.300 0.237 0.000 1.205 180 M CA -1.028 54.368 55.300 0.160 0.000 0.876 180 M CB 2.592 35.258 32.600 0.111 0.000 1.728 180 M HN -0.031 nan 8.290 nan 0.000 0.458 181 F N -1.001 118.992 119.950 0.071 0.000 2.626 181 F HA 0.838 5.368 4.527 0.004 0.000 0.311 181 F C -1.520 174.326 175.800 0.076 0.000 1.088 181 F CA -1.202 56.834 58.000 0.060 0.000 0.949 181 F CB 0.840 39.874 39.000 0.058 0.000 1.322 181 F HN 0.492 nan 8.300 nan 0.000 0.461 182 c N 2.136 120.860 118.600 0.207 0.000 2.370 182 c HA 0.914 5.490 4.570 0.009 0.000 0.354 182 c C 0.099 174.359 174.090 0.284 0.000 1.218 182 c CA -0.097 56.303 56.329 0.119 0.000 2.154 182 c CB 0.586 43.155 42.510 0.099 0.000 2.391 182 c HN 1.028 nan 8.230 nan 0.000 0.540 183 A N 2.429 125.401 122.820 0.254 0.000 2.499 183 A HA 0.647 4.973 4.320 0.009 0.000 0.280 183 A C -1.495 176.140 177.584 0.084 0.000 1.135 183 A CA -0.313 51.802 52.037 0.130 0.000 0.744 183 A CB 0.272 19.260 19.000 -0.020 0.000 1.213 183 A HN 0.803 nan 8.150 nan 0.000 0.434 184 Y N 2.780 123.117 120.300 0.061 0.000 2.342 184 Y HA 0.340 4.897 4.550 0.012 0.000 0.338 184 Y C 1.215 177.134 175.900 0.032 0.000 0.965 184 Y CA -0.572 57.554 58.100 0.042 0.000 1.159 184 Y CB 1.500 39.982 38.460 0.037 0.000 1.157 184 Y HN 0.641 nan 8.280 nan 0.000 0.486 185 L N 1.565 122.862 121.223 0.123 0.000 2.275 185 L HA -0.126 4.219 4.340 0.009 0.000 0.215 185 L C 1.451 178.368 176.870 0.078 0.000 1.119 185 L CA 1.258 56.142 54.840 0.074 0.000 0.790 185 L CB -0.146 41.936 42.059 0.039 0.000 0.919 185 L HN 0.721 nan 8.230 nan 0.000 0.443 186 E N 0.421 120.688 120.200 0.112 0.000 2.482 186 E HA 0.086 4.442 4.350 0.009 0.000 0.196 186 E C 0.761 177.399 176.600 0.063 0.000 1.047 186 E CA 0.322 56.766 56.400 0.074 0.000 0.869 186 E CB 0.078 29.818 29.700 0.067 0.000 0.836 186 E HN 0.469 nan 8.360 nan 0.000 0.520 187 G N 2.322 111.181 108.800 0.099 0.000 3.285 187 G HA2 -0.280 3.686 3.960 0.009 0.000 0.685 187 G HA3 -0.280 3.686 3.960 0.009 0.000 0.685 187 G C -0.833 174.093 174.900 0.044 0.000 0.938 187 G CA -0.137 45.009 45.100 0.077 0.000 0.778 187 G HN 0.158 nan 8.290 nan 0.000 0.515 188 K N 0.477 120.878 120.400 0.002 0.000 7.156 188 K HA -0.016 4.310 4.320 0.009 0.000 0.723 188 K C -0.385 176.322 176.600 0.178 0.000 2.501 188 K CA 1.617 57.926 56.287 0.036 0.000 1.807 188 K CB -0.147 32.274 32.500 -0.132 0.000 1.947 188 K HN 1.143 nan 8.250 nan 0.000 0.300 189 D N 0.040 120.524 120.400 0.140 0.000 2.742 189 D HA 0.255 4.900 4.640 0.009 0.000 0.262 189 D C -0.898 175.477 176.300 0.126 0.000 1.240 189 D CA 0.170 54.264 54.000 0.156 0.000 0.752 189 D CB 1.234 42.108 40.800 0.125 0.000 1.290 189 D HN 0.317 nan 8.370 nan 0.000 0.420 190 S N -0.206 115.585 115.700 0.152 0.000 2.655 190 S HA 0.759 5.234 4.470 0.009 0.000 0.265 190 S C 0.131 174.786 174.600 0.091 0.000 1.240 190 S CA -0.406 57.871 58.200 0.128 0.000 0.986 190 S CB 1.383 64.696 63.200 0.190 0.000 0.985 190 S HN 0.750 nan 8.310 nan 0.000 0.562 191 c N -0.618 118.043 118.600 0.101 0.000 3.284 191 c HA 0.485 5.060 4.570 0.009 0.000 0.348 191 c C -1.478 172.702 174.090 0.151 0.000 1.448 191 c CA -0.534 55.855 56.329 0.101 0.000 1.223 191 c CB 0.791 43.349 42.510 0.080 0.000 1.588 191 c HN 1.004 nan 8.230 nan 0.000 0.451 192 Q N 0.843 120.742 119.800 0.165 0.000 2.283 192 Q HA 0.412 4.757 4.340 0.009 0.000 0.301 192 Q C 1.013 177.217 176.000 0.341 0.000 1.063 192 Q CA 2.216 58.158 55.803 0.232 0.000 0.952 192 Q CB 0.130 29.010 28.738 0.237 0.000 1.166 192 Q HN 1.598 nan 8.270 nan 0.000 0.381 193 G N 2.564 111.542 108.800 0.297 0.000 2.238 193 G HA2 -0.218 3.748 3.960 0.009 0.000 0.217 193 G HA3 -0.218 3.748 3.960 0.009 0.000 0.217 193 G C 0.502 175.620 174.900 0.363 0.000 0.996 193 G CA 0.132 45.436 45.100 0.341 0.000 0.632 193 G HN 0.613 nan 8.290 nan 0.000 0.503 194 D N 0.968 121.527 120.400 0.264 0.000 2.305 194 D HA 0.190 4.836 4.640 0.009 0.000 0.206 194 D C 1.444 177.846 176.300 0.169 0.000 0.974 194 D CA 0.727 54.855 54.000 0.214 0.000 0.871 194 D CB 0.045 40.944 40.800 0.166 0.000 0.947 194 D HN 0.336 nan 8.370 nan 0.000 0.516 195 S N -0.544 115.255 115.700 0.165 0.000 2.599 195 S HA 0.235 4.711 4.470 0.009 0.000 0.303 195 S C 1.551 176.167 174.600 0.027 0.000 1.267 195 S CA 1.020 59.300 58.200 0.134 0.000 1.055 195 S CB 0.687 64.032 63.200 0.242 0.000 0.790 195 S HN 0.503 nan 8.310 nan 0.000 0.500 196 G N 2.205 111.009 108.800 0.007 0.000 2.253 196 G HA2 -0.198 3.768 3.960 0.009 0.000 0.251 196 G HA3 -0.198 3.768 3.960 0.009 0.000 0.251 196 G C 0.448 175.383 174.900 0.058 0.000 0.998 196 G CA 0.116 45.205 45.100 -0.019 0.000 0.621 196 G HN 1.127 nan 8.290 nan 0.000 0.524 197 G N 0.631 109.491 108.800 0.101 0.000 2.588 197 G HA2 0.643 4.608 3.960 0.009 0.000 0.281 197 G HA3 0.643 4.608 3.960 0.009 0.000 0.281 197 G C -2.193 172.796 174.900 0.147 0.000 1.236 197 G CA -0.382 44.796 45.100 0.131 0.000 0.969 197 G HN 0.331 nan 8.290 nan 0.000 0.504 198 P HA 0.338 nan 4.420 nan 0.000 0.282 198 P C -0.814 176.551 177.300 0.110 0.000 1.249 198 P CA -0.405 62.794 63.100 0.166 0.000 0.806 198 P CB 1.854 33.738 31.700 0.307 0.000 0.984 199 V N 3.840 123.797 119.914 0.071 0.000 2.350 199 V HA 0.247 4.373 4.120 0.009 0.000 0.285 199 V C 0.223 176.331 176.094 0.025 0.000 1.014 199 V CA -0.641 61.660 62.300 0.002 0.000 0.831 199 V CB 1.780 33.552 31.823 -0.086 0.000 1.000 199 V HN 0.272 nan 8.190 nan 0.000 0.433 200 V N 4.160 124.085 119.914 0.018 0.000 2.459 200 V HA 0.491 4.617 4.120 0.009 0.000 0.295 200 V C -0.319 175.766 176.094 -0.016 0.000 1.029 200 V CA -0.324 61.963 62.300 -0.021 0.000 0.874 200 V CB 1.891 33.696 31.823 -0.031 0.000 0.985 200 V HN 0.982 nan 8.190 nan 0.000 0.438 201 c N 2.712 121.287 118.600 -0.041 0.000 2.346 201 c HA 0.489 5.065 4.570 0.009 0.000 0.326 201 c C 0.869 174.935 174.090 -0.040 0.000 1.224 201 c CA -0.858 55.446 56.329 -0.042 0.000 1.408 201 c CB 0.368 42.834 42.510 -0.073 0.000 2.089 201 c HN 1.007 nan 8.230 nan 0.000 0.456 202 S N 1.697 117.383 115.700 -0.022 0.000 3.477 202 S HA -0.107 4.369 4.470 0.009 0.000 0.371 202 S C 1.255 175.840 174.600 -0.025 0.000 0.965 202 S CA 1.605 59.794 58.200 -0.018 0.000 1.239 202 S CB -1.374 61.812 63.200 -0.023 0.000 0.918 202 S HN 2.335 nan 8.310 nan 0.000 0.498 203 G N -0.879 107.904 108.800 -0.027 0.000 2.148 203 G HA2 -0.309 3.657 3.960 0.009 0.000 0.254 203 G HA3 -0.309 3.657 3.960 0.009 0.000 0.254 203 G C 0.010 174.858 174.900 -0.086 0.000 0.981 203 G CA 0.828 45.901 45.100 -0.045 0.000 0.670 203 G HN 0.565 nan 8.290 nan 0.000 0.528 210 Q N 2.321 122.137 119.800 0.027 0.000 2.391 210 Q HA 0.483 4.829 4.340 0.009 0.000 0.211 210 Q C 0.618 176.776 176.000 0.264 0.000 0.908 210 Q CA 0.837 56.675 55.803 0.058 0.000 0.920 210 Q CB 1.681 30.368 28.738 -0.085 0.000 1.056 210 Q HN 0.756 nan 8.270 nan 0.000 0.523 211 G N 0.217 109.194 108.800 0.294 0.000 2.642 211 G HA2 0.677 4.642 3.960 0.009 0.000 0.293 211 G HA3 0.677 4.642 3.960 0.009 0.000 0.293 211 G C -1.284 173.749 174.900 0.222 0.000 1.341 211 G CA -0.573 44.760 45.100 0.387 0.000 0.916 211 G HN 0.013 nan 8.290 nan 0.000 0.474 212 I N 0.830 121.531 120.570 0.218 0.000 2.436 212 I HA 0.246 4.422 4.170 0.009 0.000 0.289 212 I C 0.065 176.326 176.117 0.238 0.000 1.010 212 I CA -1.059 60.348 61.300 0.179 0.000 1.098 212 I CB 2.291 40.353 38.000 0.102 0.000 1.266 212 I HN 0.131 nan 8.210 nan 0.000 0.434 213 V N 5.051 125.123 119.914 0.263 0.000 2.557 213 V HA -0.041 4.085 4.120 0.009 0.000 0.301 213 V C 0.821 176.959 176.094 0.074 0.000 1.026 213 V CA 0.856 63.272 62.300 0.194 0.000 1.137 213 V CB 0.777 32.721 31.823 0.202 0.000 0.917 213 V HN 0.996 nan 8.190 nan 0.000 0.484 214 S N 4.599 120.253 115.700 -0.078 0.000 3.730 214 S HA 0.352 4.828 4.470 0.009 0.000 0.218 214 S C -0.161 174.570 174.600 0.218 0.000 1.053 214 S CA 0.079 58.389 58.200 0.182 0.000 0.878 214 S CB 0.600 63.909 63.200 0.182 0.000 1.064 214 S HN 0.890 nan 8.310 nan 0.000 0.583 215 W N 0.293 121.431 121.300 -0.269 0.000 2.923 215 W HA 0.669 5.335 4.660 0.010 0.000 0.373 215 W C -0.535 175.800 176.519 -0.307 0.000 1.205 215 W CA -0.501 56.694 57.345 -0.249 0.000 1.180 215 W CB 0.359 29.678 29.460 -0.236 0.000 1.477 215 W HN 0.660 nan 8.180 nan 0.000 0.581 216 G N 0.249 109.062 108.800 0.022 0.000 2.489 216 G HA2 0.408 4.374 3.960 0.009 0.000 0.291 216 G HA3 0.408 4.374 3.960 0.009 0.000 0.291 216 G C -1.812 173.232 174.900 0.240 0.000 1.487 216 G CA -0.246 44.782 45.100 -0.120 0.000 0.795 216 G HN 0.679 nan 8.290 nan 0.000 0.513 220 c N 1.026 119.660 118.600 0.057 0.000 3.359 220 c HA 0.815 5.391 4.570 0.009 0.000 0.194 220 c C -0.461 173.659 174.090 0.049 0.000 1.659 220 c CA -0.641 55.720 56.329 0.053 0.000 1.338 220 c CB -0.868 41.670 42.510 0.046 0.000 2.109 220 c HN 0.621 nan 8.230 nan 0.000 0.518 221 Q N 0.033 119.862 119.800 0.047 0.000 2.975 221 Q HA 0.110 4.456 4.340 0.009 0.000 0.264 221 Q C -1.363 174.653 176.000 0.027 0.000 0.957 221 Q CA -0.387 55.435 55.803 0.032 0.000 0.838 221 Q CB 0.643 29.398 28.738 0.028 0.000 1.955 221 Q HN 0.537 nan 8.270 nan 0.000 0.519 222 K N 1.429 121.838 120.400 0.014 0.000 2.451 222 K HA 0.074 4.400 4.320 0.009 0.000 0.280 222 K C 0.529 177.120 176.600 -0.016 0.000 1.020 222 K CA 0.383 56.675 56.287 0.009 0.000 1.008 222 K CB 0.080 32.582 32.500 0.004 0.000 0.917 222 K HN 0.700 nan 8.250 nan 0.000 0.478 223 N N 1.825 120.516 118.700 -0.016 0.000 2.714 223 N HA -0.205 4.541 4.740 0.009 0.000 0.250 223 N C -1.418 174.010 175.510 -0.136 0.000 1.117 223 N CA 1.250 54.263 53.050 -0.061 0.000 0.719 223 N CB -0.569 37.874 38.487 -0.073 0.000 1.081 223 N HN 0.534 nan 8.380 nan 0.000 0.557 224 K N -0.234 120.121 120.400 -0.076 0.000 3.029 224 K HA 0.285 4.610 4.320 0.009 0.000 0.169 224 K C -2.542 174.109 176.600 0.086 0.000 1.090 224 K CA -1.215 55.025 56.287 -0.078 0.000 0.883 224 K CB 1.598 34.082 32.500 -0.027 0.000 1.080 224 K HN 0.190 nan 8.250 nan 0.000 0.613 225 P HA 0.043 nan 4.420 nan 0.000 0.275 225 P C 0.283 177.615 177.300 0.054 0.000 1.266 225 P CA -0.216 62.955 63.100 0.118 0.000 0.793 225 P CB 0.678 32.441 31.700 0.106 0.000 1.074 226 G N -0.508 108.289 108.800 -0.006 0.000 2.483 226 G HA2 0.405 4.370 3.960 0.009 0.000 0.248 226 G HA3 0.405 4.370 3.960 0.009 0.000 0.248 226 G C -0.608 173.894 174.900 -0.663 0.000 1.248 226 G CA -0.343 44.549 45.100 -0.347 0.000 0.838 226 G HN 0.334 nan 8.290 nan 0.000 0.566 227 V N 1.850 121.045 119.914 -1.199 0.000 2.459 227 V HA 0.478 4.603 4.120 0.009 0.000 0.295 227 V C -1.015 174.312 176.094 -1.278 0.000 1.029 227 V CA -0.633 60.926 62.300 -1.234 0.000 0.874 227 V CB 1.077 31.769 31.823 -1.884 0.000 0.985 227 V HN 0.641 nan 8.190 nan 0.000 0.438 228 Y N 0.766 120.648 120.300 -0.698 0.000 2.462 228 Y HA 0.476 5.030 4.550 0.006 0.000 0.346 228 Y C 0.757 176.401 175.900 -0.426 0.000 0.976 228 Y CA -0.830 56.896 58.100 -0.623 0.000 1.044 228 Y CB 2.006 39.804 38.460 -1.102 0.000 1.230 228 Y HN 0.554 nan 8.280 nan 0.000 0.455 229 T N 2.712 117.270 114.554 0.006 0.000 2.888 229 T HA 0.052 4.408 4.350 0.009 0.000 0.301 229 T C 0.061 174.942 174.700 0.301 0.000 1.001 229 T CA -0.409 61.773 62.100 0.137 0.000 1.147 229 T CB 0.173 69.093 68.868 0.086 0.000 0.931 229 T HN 0.389 nan 8.240 nan 0.000 0.541 230 K N 3.775 124.428 120.400 0.421 0.000 2.183 230 K HA 0.221 4.546 4.320 0.009 0.000 0.272 230 K C 1.022 177.882 176.600 0.433 0.000 1.113 230 K CA -0.324 56.269 56.287 0.509 0.000 0.949 230 K CB -0.150 32.585 32.500 0.391 0.000 1.365 230 K HN 0.388 nan 8.250 nan 0.000 0.420 231 V N 3.121 123.268 119.914 0.388 0.000 2.469 231 V HA -0.337 3.789 4.120 0.009 0.000 0.251 231 V C 2.207 178.466 176.094 0.276 0.000 1.064 231 V CA 1.832 64.347 62.300 0.358 0.000 1.066 231 V CB -0.960 31.002 31.823 0.232 0.000 0.667 231 V HN 0.990 nan 8.190 nan 0.000 0.461 232 c N 0.034 118.722 118.600 0.147 0.000 2.422 232 c HA -0.034 4.542 4.570 0.009 0.000 0.286 232 c C 2.170 176.265 174.090 0.008 0.000 1.412 232 c CA 0.385 56.749 56.329 0.059 0.000 1.786 232 c CB -1.678 40.831 42.510 -0.000 0.000 1.835 232 c HN 0.562 nan 8.230 nan 0.000 0.533 233 N N -0.033 118.630 118.700 -0.061 0.000 2.463 233 N HA 0.055 4.800 4.740 0.009 0.000 0.181 233 N C 0.547 175.778 175.510 -0.464 0.000 1.078 233 N CA 0.885 53.737 53.050 -0.331 0.000 0.902 233 N CB -0.313 37.822 38.487 -0.585 0.000 0.970 233 N HN 0.752 nan 8.380 nan 0.000 0.451 234 Y N -1.167 119.198 120.300 0.108 0.000 2.557 234 Y HA 0.274 4.829 4.550 0.009 0.000 0.247 234 Y C 1.726 177.760 175.900 0.222 0.000 1.164 234 Y CA -0.286 57.933 58.100 0.197 0.000 1.218 234 Y CB 0.261 38.855 38.460 0.223 0.000 1.210 234 Y HN -0.211 nan 8.280 nan 0.000 0.529 235 V N -0.835 119.210 119.914 0.218 0.000 2.295 235 V HA -0.280 3.845 4.120 0.009 0.000 0.246 235 V C 2.116 178.283 176.094 0.123 0.000 1.049 235 V CA 2.493 64.882 62.300 0.148 0.000 1.024 235 V CB -0.557 31.311 31.823 0.075 0.000 0.648 235 V HN 0.351 nan 8.190 nan 0.000 0.447 236 S N -1.626 114.147 115.700 0.122 0.000 2.383 236 S HA -0.231 4.244 4.470 0.009 0.000 0.227 236 S C 1.491 176.172 174.600 0.134 0.000 1.026 236 S CA 1.624 59.879 58.200 0.092 0.000 0.981 236 S CB -0.434 62.817 63.200 0.085 0.000 0.818 236 S HN 0.780 nan 8.310 nan 0.000 0.472 237 W N 2.332 123.679 121.300 0.077 0.000 2.358 237 W HA -0.079 4.587 4.660 0.010 0.000 0.303 237 W C 1.607 178.139 176.519 0.023 0.000 1.208 237 W CA 1.048 58.446 57.345 0.088 0.000 1.274 237 W CB -0.460 29.144 29.460 0.241 0.000 1.138 237 W HN 0.198 nan 8.180 nan 0.000 0.515 238 I N 0.832 121.440 120.570 0.064 0.000 2.142 238 I HA -0.356 3.820 4.170 0.009 0.000 0.240 238 I C 2.439 178.335 176.117 -0.368 0.000 1.078 238 I CA 1.825 62.989 61.300 -0.228 0.000 1.343 238 I CB -0.652 37.354 38.000 0.011 0.000 1.046 238 I HN -0.081 nan 8.210 nan 0.000 0.405 239 K N 0.272 120.550 120.400 -0.204 0.000 2.097 239 K HA -0.180 4.145 4.320 0.009 0.000 0.205 239 K C 2.169 178.606 176.600 -0.273 0.000 1.050 239 K CA 1.200 57.357 56.287 -0.217 0.000 0.938 239 K CB -0.141 32.292 32.500 -0.112 0.000 0.718 239 K HN 0.430 nan 8.250 nan 0.000 0.442 240 Q N -0.113 119.533 119.800 -0.258 0.000 2.123 240 Q HA -0.088 4.257 4.340 0.009 0.000 0.199 240 Q C 2.009 177.788 176.000 -0.368 0.000 0.966 240 Q CA 1.413 57.069 55.803 -0.246 0.000 0.845 240 Q CB -0.037 28.605 28.738 -0.159 0.000 0.907 240 Q HN 0.299 nan 8.270 nan 0.000 0.439 241 T N 1.566 115.756 114.554 -0.607 0.000 2.777 241 T HA -0.087 4.269 4.350 0.009 0.000 0.266 241 T C 1.937 176.208 174.700 -0.714 0.000 1.040 241 T CA 0.866 62.538 62.100 -0.714 0.000 1.141 241 T CB -0.153 68.018 68.868 -1.161 0.000 0.868 241 T HN 0.190 nan 8.240 nan 0.000 0.444 242 I N 1.383 121.413 120.570 -0.900 0.000 2.226 242 I HA -0.189 3.986 4.170 0.009 0.000 0.245 242 I C 2.891 178.735 176.117 -0.455 0.000 1.100 242 I CA 1.154 61.805 61.300 -1.082 0.000 1.374 242 I CB -0.448 36.934 38.000 -1.029 0.000 1.057 242 I HN 0.195 nan 8.210 nan 0.000 0.413 243 A N 0.371 123.002 122.820 -0.314 0.000 2.015 243 A HA -0.163 4.163 4.320 0.009 0.000 0.219 243 A C 2.265 179.795 177.584 -0.091 0.000 1.163 243 A CA 1.922 53.867 52.037 -0.153 0.000 0.646 243 A CB -0.516 18.404 19.000 -0.132 0.000 0.806 243 A HN 0.529 nan 8.150 nan 0.000 0.448 244 S N -1.321 114.308 115.700 -0.119 0.000 2.557 244 S HA 0.241 4.717 4.470 0.009 0.000 0.223 244 S C 0.382 174.985 174.600 0.005 0.000 0.969 244 S CA -0.619 57.547 58.200 -0.055 0.000 0.927 244 S CB -0.070 63.085 63.200 -0.074 0.000 0.806 244 S HN 0.478 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.739 118.700 0.065 0.000 1.763 245 N HA 0.000 4.746 4.740 0.009 0.000 0.220 245 N CA 0.000 53.179 53.050 0.215 0.000 0.885 245 N CB 0.000 38.690 38.487 0.339 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667