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 3btw_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLX DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.113 176.117 -0.007 0.000 1.063 16 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 16 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 17 V N 4.557 124.479 119.914 0.013 0.000 2.432 17 V HA 0.638 4.759 4.120 0.000 0.000 0.275 17 V C 1.235 177.337 176.094 0.012 0.000 1.043 17 V CA 0.661 62.964 62.300 0.006 0.000 0.925 17 V CB 1.142 32.973 31.823 0.014 0.000 0.985 17 V HN 1.127 nan 8.190 nan 0.000 0.466 18 G N 3.644 112.445 108.800 0.002 0.000 2.147 18 G HA2 -0.144 3.816 3.960 0.000 0.000 0.244 18 G HA3 -0.144 3.816 3.960 0.000 0.000 0.244 18 G C 0.455 175.370 174.900 0.025 0.000 1.005 18 G CA 0.193 45.295 45.100 0.004 0.000 0.713 18 G HN 1.272 nan 8.290 nan 0.000 0.515 19 G N -0.716 108.094 108.800 0.017 0.000 2.736 19 G HA2 0.881 4.841 3.960 0.000 0.000 0.229 19 G HA3 0.881 4.841 3.960 0.000 0.000 0.229 19 G C -0.365 174.583 174.900 0.080 0.000 1.380 19 G CA -0.386 44.728 45.100 0.024 0.000 1.040 19 G HN 1.369 nan 8.290 nan 0.000 0.568 20 Y N -3.052 117.232 120.300 -0.028 0.000 2.588 20 Y HA 0.661 5.211 4.550 0.000 0.000 0.343 20 Y C -0.227 175.649 175.900 -0.041 0.000 1.065 20 Y CA -1.394 56.689 58.100 -0.029 0.000 1.038 20 Y CB 0.631 39.077 38.460 -0.023 0.000 1.297 20 Y HN 0.407 nan 8.280 nan 0.000 0.467 21 T N 2.120 116.703 114.554 0.048 0.000 2.784 21 T HA 0.061 4.411 4.350 0.000 0.000 0.291 21 T C 0.924 175.634 174.700 0.017 0.000 0.942 21 T CA -0.139 61.945 62.100 -0.026 0.000 1.161 21 T CB 0.056 68.942 68.868 0.031 0.000 0.885 21 T HN 0.930 nan 8.240 nan 0.000 0.534 22 c N 2.800 121.308 118.600 -0.154 0.000 2.413 22 c HA 0.306 4.876 4.570 0.000 0.000 0.277 22 c C 1.707 175.818 174.090 0.036 0.000 1.228 22 c CA 0.510 56.790 56.329 -0.081 0.000 1.731 22 c CB -1.646 40.752 42.510 -0.186 0.000 2.042 22 c HN 1.234 nan 8.230 nan 0.000 0.468 23 G N -1.060 107.740 108.800 0.000 0.000 2.627 23 G HA2 0.455 4.415 3.960 0.000 0.000 0.680 23 G HA3 0.455 4.415 3.960 0.000 0.000 0.680 23 G C -0.536 174.366 174.900 0.005 0.000 1.341 23 G CA -0.460 44.653 45.100 0.022 0.000 0.835 23 G HN 1.074 nan 8.290 nan 0.000 0.643 24 A N 2.193 125.026 122.820 0.020 0.000 2.573 24 A HA 0.429 4.749 4.320 0.000 0.000 0.250 24 A C 1.453 179.047 177.584 0.016 0.000 1.049 24 A CA 1.136 53.190 52.037 0.027 0.000 0.767 24 A CB -0.301 18.721 19.000 0.036 0.000 0.965 24 A HN 1.982 nan 8.150 nan 0.000 0.514 25 N N 1.350 120.057 118.700 0.012 0.000 2.721 25 N HA -0.195 4.545 4.740 0.000 0.000 0.249 25 N C 0.844 176.340 175.510 -0.023 0.000 1.072 25 N CA 1.534 54.583 53.050 -0.002 0.000 0.710 25 N CB -1.697 36.801 38.487 0.019 0.000 0.993 25 N HN 1.077 nan 8.380 nan 0.000 0.547 26 T N -4.577 109.952 114.554 -0.042 0.000 3.065 26 T HA 0.233 4.584 4.350 0.000 0.000 0.252 26 T C 0.770 175.420 174.700 -0.083 0.000 1.099 26 T CA 0.259 62.340 62.100 -0.032 0.000 1.063 26 T CB 0.547 69.411 68.868 -0.005 0.000 0.948 26 T HN 0.022 nan 8.240 nan 0.000 0.506 27 V N 3.036 122.834 119.914 -0.193 0.000 2.313 27 V HA 0.317 4.438 4.120 0.000 0.000 0.262 27 V C -2.007 173.787 176.094 -0.500 0.000 1.011 27 V CA -1.599 60.428 62.300 -0.455 0.000 0.858 27 V CB 1.142 32.677 31.823 -0.480 0.000 1.104 27 V HN 0.131 nan 8.190 nan 0.000 0.456 28 P HA -0.133 nan 4.420 nan 0.000 0.222 28 P C 1.044 178.300 177.300 -0.073 0.000 1.147 28 P CA 1.159 64.194 63.100 -0.108 0.000 0.790 28 P CB -0.052 31.661 31.700 0.023 0.000 0.780 29 Y N -1.913 118.415 120.300 0.047 0.000 2.466 29 Y HA 0.346 4.896 4.550 0.000 0.000 0.272 29 Y C 0.952 176.892 175.900 0.066 0.000 1.169 29 Y CA -1.014 57.119 58.100 0.055 0.000 1.285 29 Y CB -1.223 37.265 38.460 0.047 0.000 1.078 29 Y HN -0.155 nan 8.280 nan 0.000 0.523 30 Q N 2.761 122.421 119.800 -0.234 0.000 2.304 30 Q HA 0.449 4.790 4.340 0.000 0.000 0.260 30 Q C -0.507 175.574 176.000 0.135 0.000 0.965 30 Q CA -0.491 55.280 55.803 -0.053 0.000 0.898 30 Q CB 1.323 29.914 28.738 -0.244 0.000 1.196 30 Q HN 0.353 nan 8.270 nan 0.000 0.402 31 V N 0.813 120.850 119.914 0.204 0.000 3.001 31 V HA 0.849 4.969 4.120 0.000 0.000 0.314 31 V C -0.783 175.467 176.094 0.260 0.000 1.099 31 V CA -0.725 61.696 62.300 0.202 0.000 0.989 31 V CB 2.070 33.952 31.823 0.099 0.000 1.040 31 V HN 0.731 nan 8.190 nan 0.000 0.434 32 S N 2.768 118.519 115.700 0.085 0.000 2.454 32 S HA 0.701 5.172 4.470 0.000 0.000 0.306 32 S C -0.711 173.759 174.600 -0.217 0.000 1.100 32 S CA -0.764 57.414 58.200 -0.037 0.000 1.087 32 S CB 0.742 63.755 63.200 -0.313 0.000 1.019 32 S HN 0.803 nan 8.310 nan 0.000 0.480 33 L N 5.355 126.322 121.223 -0.427 0.000 2.257 33 L HA 0.483 4.824 4.340 0.000 0.000 0.290 33 L C 0.584 177.095 176.870 -0.599 0.000 1.044 33 L CA -0.623 53.879 54.840 -0.563 0.000 0.810 33 L CB 0.865 42.383 42.059 -0.903 0.000 1.193 33 L HN 0.678 nan 8.230 nan 0.000 0.425 38 G N 0.979 109.633 108.800 -0.244 0.000 2.238 38 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 38 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 38 G C -0.287 174.653 174.900 0.066 0.000 0.996 38 G CA 0.585 45.650 45.100 -0.058 0.000 0.632 38 G HN 1.711 nan 8.290 nan 0.000 0.503 39 Y N -2.094 118.184 120.300 -0.038 0.000 2.677 39 Y HA 0.709 5.259 4.550 0.000 0.000 0.334 39 Y C -0.415 175.502 175.900 0.028 0.000 1.196 39 Y CA -1.424 56.659 58.100 -0.028 0.000 1.059 39 Y CB 0.150 38.589 38.460 -0.035 0.000 1.315 39 Y HN 0.417 nan 8.280 nan 0.000 0.455 40 H N 2.386 121.459 119.070 0.005 0.000 2.975 40 H HA 0.265 4.821 4.556 0.000 0.000 0.303 40 H C -0.022 175.361 175.328 0.092 0.000 1.023 40 H CA 0.486 56.479 56.048 -0.092 0.000 1.473 40 H CB 0.454 30.114 29.762 -0.171 0.000 1.498 40 H HN 0.654 nan 8.280 nan 0.000 0.549 41 F N 1.409 121.017 119.950 -0.572 0.000 2.789 41 F HA 0.432 4.959 4.527 0.000 0.000 0.320 41 F C -0.368 175.236 175.800 -0.327 0.000 1.079 41 F CA -0.757 57.071 58.000 -0.287 0.000 1.205 41 F CB -0.042 38.822 39.000 -0.227 0.000 1.046 41 F HN 0.444 nan 8.300 nan 0.000 0.586 42 c N 0.230 118.113 118.600 -1.197 0.000 3.306 42 c HA 0.770 5.340 4.570 0.000 0.000 0.335 42 c C 0.585 174.358 174.090 -0.528 0.000 1.382 42 c CA -0.513 55.411 56.329 -0.675 0.000 1.254 42 c CB 1.203 43.321 42.510 -0.654 0.000 1.555 42 c HN 0.696 nan 8.230 nan 0.000 0.463 43 G N -0.382 108.352 108.800 -0.110 0.000 2.753 43 G HA2 0.872 4.832 3.960 0.000 0.000 0.285 43 G HA3 0.872 4.832 3.960 0.000 0.000 0.285 43 G C -0.376 174.525 174.900 0.001 0.000 1.344 43 G CA 0.075 45.228 45.100 0.087 0.000 1.050 43 G HN 1.541 nan 8.290 nan 0.000 0.532 44 G N -1.933 106.914 108.800 0.078 0.000 2.451 44 G HA2 0.512 4.472 3.960 0.000 0.000 0.292 44 G HA3 0.512 4.472 3.960 0.000 0.000 0.292 44 G C -1.413 173.567 174.900 0.133 0.000 1.427 44 G CA -0.270 44.872 45.100 0.070 0.000 0.792 44 G HN 0.905 nan 8.290 nan 0.000 0.498 45 S N -0.682 115.105 115.700 0.146 0.000 2.521 45 S HA 0.550 5.020 4.470 0.000 0.000 0.295 45 S C -0.809 173.897 174.600 0.176 0.000 1.098 45 S CA -0.519 57.805 58.200 0.206 0.000 0.999 45 S CB 1.741 65.058 63.200 0.195 0.000 1.034 45 S HN 0.766 nan 8.310 nan 0.000 0.483 46 L N 4.902 126.247 121.223 0.203 0.000 2.325 46 L HA 0.435 4.775 4.340 0.000 0.000 0.284 46 L C 0.639 177.600 176.870 0.153 0.000 1.089 46 L CA 0.122 55.063 54.840 0.169 0.000 0.836 46 L CB -0.013 42.144 42.059 0.163 0.000 1.184 46 L HN 0.814 nan 8.230 nan 0.000 0.444 47 I N 1.340 121.994 120.570 0.140 0.000 3.783 47 I HA 0.386 4.557 4.170 0.000 0.000 0.310 47 I C -0.093 176.085 176.117 0.101 0.000 1.274 47 I CA -0.118 61.242 61.300 0.100 0.000 1.294 47 I CB -0.156 37.890 38.000 0.077 0.000 1.051 47 I HN 0.716 nan 8.210 nan 0.000 0.435 48 N N -0.761 118.025 118.700 0.143 0.000 3.127 48 N HA 0.075 4.815 4.740 0.000 0.000 0.239 48 N C 0.449 176.048 175.510 0.148 0.000 1.407 48 N CA -0.107 53.026 53.050 0.138 0.000 0.891 48 N CB 0.776 39.347 38.487 0.141 0.000 1.447 48 N HN -0.070 nan 8.380 nan 0.000 0.507 49 S N -0.677 115.092 115.700 0.115 0.000 2.441 49 S HA -0.270 4.200 4.470 0.000 0.000 0.242 49 S C 0.796 175.431 174.600 0.058 0.000 1.018 49 S CA 1.440 59.689 58.200 0.081 0.000 0.988 49 S CB -0.496 62.741 63.200 0.062 0.000 0.778 49 S HN 0.680 nan 8.310 nan 0.000 0.498 50 Q N -1.315 118.536 119.800 0.086 0.000 2.164 50 Q HA 0.275 4.615 4.340 0.000 0.000 0.226 50 Q C -1.195 174.653 176.000 -0.254 0.000 0.813 50 Q CA -0.249 55.504 55.803 -0.083 0.000 0.978 50 Q CB 0.695 29.354 28.738 -0.131 0.000 1.149 50 Q HN 0.634 nan 8.270 nan 0.000 0.489 51 W N 0.148 121.453 121.300 0.008 0.000 2.819 51 W HA 0.561 5.221 4.660 0.000 0.000 0.337 51 W C -0.724 175.806 176.519 0.018 0.000 1.077 51 W CA -0.606 56.742 57.345 0.004 0.000 1.226 51 W CB 1.458 30.910 29.460 -0.013 0.000 1.419 51 W HN -0.365 nan 8.180 nan 0.000 0.502 52 V N 3.256 123.334 119.914 0.272 0.000 2.735 52 V HA 0.582 4.703 4.120 0.000 0.000 0.310 52 V C -0.960 175.248 176.094 0.190 0.000 1.061 52 V CA -1.179 61.228 62.300 0.179 0.000 0.913 52 V CB 1.983 33.861 31.823 0.093 0.000 1.005 52 V HN 0.327 nan 8.190 nan 0.000 0.428 53 V N 3.897 123.901 119.914 0.150 0.000 2.513 53 V HA 0.924 5.044 4.120 0.000 0.000 0.299 53 V C -0.156 175.993 176.094 0.091 0.000 1.035 53 V CA 0.511 62.891 62.300 0.133 0.000 0.889 53 V CB 1.918 33.817 31.823 0.127 0.000 0.988 53 V HN 1.064 nan 8.190 nan 0.000 0.440 54 S N 4.219 119.957 115.700 0.062 0.000 2.843 54 S HA 0.869 5.340 4.470 0.000 0.000 0.301 54 S C -0.574 174.002 174.600 -0.039 0.000 1.206 54 S CA -0.009 58.193 58.200 0.003 0.000 0.875 54 S CB 1.413 64.591 63.200 -0.036 0.000 1.248 54 S HN 1.665 nan 8.310 nan 0.000 0.555 55 A N 0.529 123.271 122.820 -0.130 0.000 2.293 55 A HA 0.780 5.100 4.320 0.000 0.000 0.302 55 A C 1.173 178.586 177.584 -0.284 0.000 1.119 55 A CA 0.162 52.067 52.037 -0.220 0.000 0.823 55 A CB 0.455 19.238 19.000 -0.362 0.000 1.097 55 A HN 1.414 nan 8.150 nan 0.000 0.491 56 A N 0.722 123.331 122.820 -0.352 0.000 1.969 56 A HA -0.124 4.196 4.320 0.000 0.000 0.218 56 A C 1.705 179.037 177.584 -0.420 0.000 1.169 56 A CA 1.685 53.422 52.037 -0.500 0.000 0.635 56 A CB -0.962 17.383 19.000 -1.092 0.000 0.810 56 A HN 1.054 nan 8.150 nan 0.000 0.445 57 H N -2.261 116.649 119.070 -0.265 0.000 2.559 57 H HA 0.009 4.565 4.556 0.000 0.000 0.273 57 H C 1.148 176.520 175.328 0.073 0.000 1.000 57 H CA 1.149 57.184 56.048 -0.022 0.000 1.195 57 H CB -0.647 29.164 29.762 0.083 0.000 1.368 57 H HN 0.388 nan 8.280 nan 0.000 0.592 58 c N 1.334 119.795 118.600 -0.233 0.000 2.673 58 c HA 0.084 4.654 4.570 0.000 0.000 0.274 58 c C 0.646 174.816 174.090 0.133 0.000 1.276 58 c CA -0.724 55.604 56.329 -0.001 0.000 1.701 58 c CB -2.403 40.020 42.510 -0.144 0.000 1.836 58 c HN 0.519 nan 8.230 nan 0.000 0.596 59 Y N 2.881 123.181 120.300 0.001 0.000 2.544 59 Y HA 0.354 4.904 4.550 0.000 0.000 0.330 59 Y C 0.332 176.237 175.900 0.007 0.000 1.136 59 Y CA 0.846 58.953 58.100 0.011 0.000 1.417 59 Y CB -0.012 38.437 38.460 -0.018 0.000 1.229 59 Y HN 0.234 nan 8.280 nan 0.000 0.532 60 K N 3.066 122.882 120.400 -0.974 0.000 2.556 60 K HA 0.426 4.747 4.320 0.000 0.000 0.274 60 K C -1.160 174.990 176.600 -0.750 0.000 0.966 60 K CA -0.806 55.032 56.287 -0.748 0.000 0.865 60 K CB 1.635 33.753 32.500 -0.637 0.000 1.444 60 K HN 0.697 nan 8.250 nan 0.000 0.433 61 S N -0.232 115.185 115.700 -0.471 0.000 2.646 61 S HA 0.563 5.034 4.470 0.000 0.000 0.276 61 S C 0.719 175.182 174.600 -0.229 0.000 1.222 61 S CA 0.309 58.340 58.200 -0.282 0.000 1.014 61 S CB 1.296 64.410 63.200 -0.144 0.000 0.991 61 S HN 1.028 nan 8.310 nan 0.000 0.533 62 G N 0.880 109.589 108.800 -0.152 0.000 2.221 62 G HA2 -0.218 3.742 3.960 0.000 0.000 0.265 62 G HA3 -0.218 3.742 3.960 0.000 0.000 0.265 62 G C -0.093 174.728 174.900 -0.132 0.000 1.041 62 G CA 0.157 45.180 45.100 -0.128 0.000 0.807 62 G HN 0.835 nan 8.290 nan 0.000 0.502 63 I N 0.180 120.681 120.570 -0.115 0.000 2.496 63 I HA 0.219 4.389 4.170 0.000 0.000 0.285 63 I C 0.748 176.825 176.117 -0.067 0.000 1.080 63 I CA 0.174 61.438 61.300 -0.061 0.000 1.404 63 I CB 1.286 39.272 38.000 -0.024 0.000 1.403 63 I HN 0.312 nan 8.210 nan 0.000 0.539 64 Q N 6.169 125.922 119.800 -0.078 0.000 2.333 64 Q HA 0.447 4.787 4.340 0.000 0.000 0.268 64 Q C -1.530 174.391 176.000 -0.133 0.000 1.007 64 Q CA -0.706 55.037 55.803 -0.100 0.000 0.810 64 Q CB 2.004 30.667 28.738 -0.126 0.000 1.264 64 Q HN 0.487 nan 8.270 nan 0.000 0.452 65 V N 4.842 124.697 119.914 -0.098 0.000 2.465 65 V HA 0.430 4.550 4.120 0.000 0.000 0.279 65 V C -0.097 175.944 176.094 -0.088 0.000 1.045 65 V CA -0.351 61.892 62.300 -0.096 0.000 0.938 65 V CB 1.280 33.074 31.823 -0.050 0.000 0.986 65 V HN 0.737 nan 8.190 nan 0.000 0.467 66 R N 4.890 125.312 120.500 -0.130 0.000 2.360 66 R HA 0.663 5.004 4.340 0.000 0.000 0.318 66 R C -1.362 174.953 176.300 0.025 0.000 0.950 66 R CA -0.648 55.395 56.100 -0.095 0.000 0.837 66 R CB 1.449 31.527 30.300 -0.371 0.000 1.165 66 R HN 0.467 nan 8.270 nan 0.000 0.458 70 E N 0.273 120.573 120.200 0.167 0.000 2.266 70 E HA 0.442 4.793 4.350 0.000 0.000 0.277 70 E C -0.040 176.747 176.600 0.311 0.000 1.018 70 E CA -0.330 56.180 56.400 0.183 0.000 0.840 70 E CB 2.742 32.472 29.700 0.050 0.000 1.082 70 E HN 0.201 nan 8.360 nan 0.000 0.395 71 D N 0.723 121.275 120.400 0.254 0.000 3.106 71 D HA -0.068 4.573 4.640 0.000 0.000 0.216 71 D C -0.114 176.382 176.300 0.327 0.000 1.540 71 D CA -0.118 54.055 54.000 0.289 0.000 1.389 71 D CB 0.217 41.105 40.800 0.148 0.000 1.080 71 D HN 0.242 nan 8.370 nan 0.000 0.270 72 N N 1.288 120.088 118.700 0.167 0.000 2.415 72 N HA 0.071 4.811 4.740 0.000 0.000 0.250 72 N C 1.161 176.675 175.510 0.007 0.000 1.127 72 N CA -0.075 53.042 53.050 0.112 0.000 0.945 72 N CB 0.263 38.794 38.487 0.074 0.000 1.196 72 N HN 0.463 nan 8.380 nan 0.000 0.499 73 I N 0.157 120.641 120.570 -0.142 0.000 3.083 73 I HA -0.049 4.121 4.170 0.000 0.000 0.273 73 I C 0.680 176.695 176.117 -0.171 0.000 1.297 73 I CA 0.675 61.778 61.300 -0.330 0.000 1.452 73 I CB -0.125 37.430 38.000 -0.742 0.000 1.078 73 I HN 0.214 nan 8.210 nan 0.000 0.484 74 N N 1.211 119.865 118.700 -0.077 0.000 2.356 74 N HA 0.126 4.866 4.740 0.000 0.000 0.178 74 N C 0.421 175.932 175.510 0.002 0.000 1.075 74 N CA 0.744 53.775 53.050 -0.033 0.000 0.889 74 N CB 1.357 39.837 38.487 -0.011 0.000 0.999 74 N HN 0.443 nan 8.380 nan 0.000 0.464 75 V N -1.507 118.417 119.914 0.016 0.000 2.789 75 V HA 0.508 4.628 4.120 0.000 0.000 0.311 75 V C -0.208 175.915 176.094 0.048 0.000 1.073 75 V CA -0.890 61.429 62.300 0.032 0.000 0.921 75 V CB 2.198 34.038 31.823 0.027 0.000 1.009 75 V HN -0.262 nan 8.190 nan 0.000 0.426 76 V N 4.898 124.843 119.914 0.052 0.000 2.470 76 V HA 0.320 4.440 4.120 0.000 0.000 0.276 76 V C 0.951 177.058 176.094 0.022 0.000 1.040 76 V CA 0.268 62.595 62.300 0.046 0.000 1.008 76 V CB 0.526 32.359 31.823 0.017 0.000 0.990 76 V HN 1.082 nan 8.190 nan 0.000 0.477 77 E N 3.534 123.748 120.200 0.024 0.000 2.603 77 E HA 0.343 4.693 4.350 0.000 0.000 0.211 77 E C 1.468 178.071 176.600 0.004 0.000 0.995 77 E CA 0.505 56.916 56.400 0.018 0.000 0.990 77 E CB 0.989 30.709 29.700 0.033 0.000 1.036 77 E HN 1.029 nan 8.360 nan 0.000 0.475 78 G N 1.291 110.081 108.800 -0.016 0.000 2.420 78 G HA2 -0.482 3.479 3.960 0.000 0.000 0.221 78 G HA3 -0.482 3.479 3.960 0.000 0.000 0.221 78 G C 1.112 175.996 174.900 -0.027 0.000 1.117 78 G CA 0.329 45.411 45.100 -0.029 0.000 0.657 78 G HN 0.436 nan 8.290 nan 0.000 0.512 79 N N 1.288 119.988 118.700 0.000 0.000 2.571 79 N HA 0.368 5.108 4.740 0.000 0.000 0.189 79 N C 0.883 176.405 175.510 0.020 0.000 1.154 79 N CA 1.897 54.954 53.050 0.012 0.000 0.907 79 N CB -0.332 nan 38.487 nan 0.000 0.977 79 N HN 0.796 nan 8.380 nan 0.000 0.449 80 E N -0.329 119.875 120.200 0.007 0.000 2.374 80 E HA 0.414 4.764 4.350 0.000 0.000 0.260 80 E C -0.422 176.157 176.600 -0.036 0.000 1.101 80 E CA 0.012 56.436 56.400 0.039 0.000 0.907 80 E CB 0.741 30.503 29.700 0.103 0.000 1.014 80 E HN 0.546 nan 8.360 nan 0.000 0.427 81 Q N 1.243 121.093 119.800 0.082 0.000 2.309 81 Q HA 0.324 4.665 4.340 0.000 0.000 0.254 81 Q C -1.391 174.789 176.000 0.301 0.000 0.938 81 Q CA -0.512 55.326 55.803 0.058 0.000 0.789 81 Q CB 1.144 29.914 28.738 0.053 0.000 1.313 81 Q HN 0.343 nan 8.270 nan 0.000 0.438 82 F N 3.298 123.229 119.950 -0.030 0.000 2.404 82 F HA 0.570 5.098 4.527 0.001 0.000 0.354 82 F C 0.146 175.922 175.800 -0.040 0.000 1.122 82 F CA -1.278 56.698 58.000 -0.040 0.000 1.080 82 F CB 0.715 39.690 39.000 -0.042 0.000 1.131 82 F HN 0.352 nan 8.300 nan 0.000 0.471 83 I N 2.156 122.805 120.570 0.131 0.000 2.512 83 I HA 0.212 4.382 4.170 0.000 0.000 0.287 83 I C -0.141 175.976 176.117 -0.001 0.000 1.069 83 I CA -0.523 60.804 61.300 0.046 0.000 1.056 83 I CB 2.130 40.139 38.000 0.016 0.000 1.229 83 I HN 0.340 nan 8.210 nan 0.000 0.429 84 S N 3.594 119.287 115.700 -0.013 0.000 2.579 84 S HA 0.453 4.923 4.470 0.000 0.000 0.275 84 S C 0.347 174.909 174.600 -0.063 0.000 1.345 84 S CA -0.620 57.558 58.200 -0.038 0.000 1.031 84 S CB 1.166 64.346 63.200 -0.033 0.000 0.892 84 S HN 0.688 nan 8.310 nan 0.000 0.529 85 A N 1.317 124.095 122.820 -0.071 0.000 2.363 85 A HA 0.625 4.945 4.320 0.000 0.000 0.270 85 A C 1.204 178.734 177.584 -0.089 0.000 1.121 85 A CA 0.010 51.993 52.037 -0.091 0.000 0.800 85 A CB -0.058 18.899 19.000 -0.071 0.000 1.052 85 A HN 0.968 nan 8.150 nan 0.000 0.493 86 S N 1.890 117.515 115.700 -0.125 0.000 2.441 86 S HA 0.253 4.723 4.470 0.000 0.000 0.224 86 S C 0.898 175.449 174.600 -0.080 0.000 1.043 86 S CA 0.923 59.060 58.200 -0.106 0.000 0.948 86 S CB 0.086 63.200 63.200 -0.142 0.000 0.810 86 S HN 0.694 nan 8.310 nan 0.000 0.504 87 K N 0.212 120.549 120.400 -0.106 0.000 2.508 87 K HA 0.648 4.969 4.320 0.000 0.000 0.260 87 K C -1.652 174.958 176.600 0.016 0.000 0.949 87 K CA -0.588 55.680 56.287 -0.031 0.000 0.834 87 K CB 2.208 34.687 32.500 -0.035 0.000 1.365 87 K HN 0.016 nan 8.250 nan 0.000 0.437 88 S N 1.809 117.581 115.700 0.120 0.000 2.789 88 S HA 0.451 4.921 4.470 0.000 0.000 0.286 88 S C -0.901 173.827 174.600 0.212 0.000 1.153 88 S CA -0.636 57.686 58.200 0.202 0.000 1.084 88 S CB 0.290 63.685 63.200 0.325 0.000 1.036 88 S HN 0.377 nan 8.310 nan 0.000 0.484 89 I N 3.343 124.046 120.570 0.222 0.000 2.330 89 I HA 0.347 4.518 4.170 0.000 0.000 0.286 89 I C -0.211 176.053 176.117 0.245 0.000 1.025 89 I CA -0.635 60.790 61.300 0.208 0.000 1.197 89 I CB 1.295 39.423 38.000 0.213 0.000 1.358 89 I HN 0.223 nan 8.210 nan 0.000 0.467 90 V N 5.644 125.641 119.914 0.138 0.000 2.546 90 V HA 0.090 4.210 4.120 0.000 0.000 0.284 90 V C 0.708 176.892 176.094 0.150 0.000 1.050 90 V CA -0.530 61.822 62.300 0.087 0.000 0.981 90 V CB 0.952 32.729 31.823 -0.077 0.000 0.990 90 V HN 0.616 nan 8.190 nan 0.000 0.474 91 H N 8.246 127.305 119.070 -0.018 0.000 3.094 91 H HA -0.003 4.554 4.556 0.000 0.000 0.320 91 H C -1.370 173.910 175.328 -0.081 0.000 1.000 91 H CA -0.795 55.092 56.048 -0.269 0.000 1.413 91 H CB 1.482 30.908 29.762 -0.561 0.000 1.405 91 H HN 0.432 nan 8.280 nan 0.000 0.586 92 P HA -0.103 nan 4.420 nan 0.000 0.221 92 P C 0.626 177.950 177.300 0.040 0.000 1.145 92 P CA 0.975 64.017 63.100 -0.096 0.000 0.795 92 P CB 0.398 32.019 31.700 -0.132 0.000 0.775 93 S N -2.048 113.791 115.700 0.231 0.000 2.568 93 S HA 0.079 4.549 4.470 0.000 0.000 0.232 93 S C 0.285 174.984 174.600 0.165 0.000 0.975 93 S CA -0.625 57.697 58.200 0.204 0.000 0.949 93 S CB -0.807 62.512 63.200 0.199 0.000 0.829 93 S HN 0.120 nan 8.310 nan 0.000 0.479 94 Y N 4.001 124.347 120.300 0.075 0.000 2.717 94 Y HA 0.193 4.743 4.550 0.000 0.000 0.330 94 Y C 0.120 176.012 175.900 -0.013 0.000 1.217 94 Y CA -0.331 57.767 58.100 -0.004 0.000 1.506 94 Y CB 0.188 38.648 38.460 0.000 0.000 1.268 94 Y HN 0.060 nan 8.280 nan 0.000 0.561 95 N N 3.570 121.864 118.700 -0.676 0.000 2.446 95 N HA 0.089 4.829 4.740 0.000 0.000 0.265 95 N C 0.182 175.102 175.510 -0.983 0.000 0.975 95 N CA 0.235 52.916 53.050 -0.615 0.000 0.928 95 N CB 1.483 39.783 38.487 -0.312 0.000 1.160 95 N HN 0.780 nan 8.380 nan 0.000 0.495 96 S N 1.920 117.129 115.700 -0.818 0.000 2.481 96 S HA -0.088 4.382 4.470 0.000 0.000 0.231 96 S C 1.739 176.159 174.600 -0.301 0.000 0.996 96 S CA 1.122 59.002 58.200 -0.533 0.000 0.942 96 S CB -0.600 62.492 63.200 -0.180 0.000 0.768 96 S HN 0.670 nan 8.310 nan 0.000 0.520 97 N N 2.307 120.840 118.700 -0.279 0.000 2.182 97 N HA -0.053 4.687 4.740 0.000 0.000 0.186 97 N C 2.062 177.421 175.510 -0.252 0.000 1.036 97 N CA 1.706 54.629 53.050 -0.213 0.000 0.850 97 N CB -1.570 36.820 38.487 -0.161 0.000 1.010 97 N HN 0.741 nan 8.380 nan 0.000 0.432 98 T N -1.882 112.519 114.554 -0.255 0.000 3.088 98 T HA 0.234 4.584 4.350 0.000 0.000 0.259 98 T C 0.963 175.485 174.700 -0.296 0.000 1.122 98 T CA 0.781 62.733 62.100 -0.248 0.000 1.095 98 T CB -0.504 68.263 68.868 -0.167 0.000 0.930 98 T HN 0.695 nan 8.240 nan 0.000 0.508 99 L N -0.152 120.886 121.223 -0.307 0.000 4.496 99 L HA -0.187 4.153 4.340 0.000 0.000 0.419 99 L C 0.374 177.230 176.870 -0.023 0.000 1.139 99 L CA 0.342 55.069 54.840 -0.188 0.000 0.975 99 L CB -2.752 39.082 42.059 -0.374 0.000 2.099 99 L HN 0.558 nan 8.230 nan 0.000 0.818 100 N N 1.556 120.208 118.700 -0.079 0.000 2.530 100 N HA 0.098 4.838 4.740 0.000 0.000 0.273 100 N C 0.546 176.088 175.510 0.054 0.000 1.173 100 N CA 0.095 53.149 53.050 0.008 0.000 0.967 100 N CB 0.377 38.849 38.487 -0.026 0.000 1.109 100 N HN 0.294 nan 8.380 nan 0.000 0.453 101 N N 1.740 120.474 118.700 0.058 0.000 2.815 101 N HA -0.174 4.566 4.740 0.000 0.000 0.248 101 N C -1.272 174.223 175.510 -0.025 0.000 1.110 101 N CA 0.488 53.474 53.050 -0.107 0.000 0.699 101 N CB -1.159 37.185 38.487 -0.237 0.000 1.040 101 N HN 0.679 nan 8.380 nan 0.000 0.555 102 D N 1.375 121.819 120.400 0.073 0.000 2.600 102 D HA 0.346 4.986 4.640 0.000 0.000 0.226 102 D C 0.075 176.283 176.300 -0.154 0.000 1.119 102 D CA 0.170 54.193 54.000 0.038 0.000 1.051 102 D CB -0.319 40.604 40.800 0.205 0.000 1.106 102 D HN 0.504 nan 8.370 nan 0.000 0.491 103 I N 1.630 122.045 120.570 -0.258 0.000 2.722 103 I HA 0.454 4.624 4.170 0.000 0.000 0.295 103 I C -1.639 174.447 176.117 -0.052 0.000 1.161 103 I CA -0.912 60.263 61.300 -0.209 0.000 1.032 103 I CB 1.807 39.549 38.000 -0.430 0.000 1.244 103 I HN 0.103 nan 8.210 nan 0.000 0.421 104 M N 7.671 127.309 119.600 0.064 0.000 2.470 104 M HA 0.539 5.019 4.480 0.000 0.000 0.285 104 M C -2.352 174.077 176.300 0.214 0.000 1.213 104 M CA -0.604 54.795 55.300 0.166 0.000 0.901 104 M CB 2.254 34.898 32.600 0.074 0.000 1.718 104 M HN 0.523 nan 8.290 nan 0.000 0.469 105 L N 4.880 126.266 121.223 0.271 0.000 2.329 105 L HA 0.644 4.984 4.340 0.000 0.000 0.279 105 L C -1.127 175.935 176.870 0.320 0.000 1.014 105 L CA -0.677 54.341 54.840 0.296 0.000 0.814 105 L CB 2.107 44.306 42.059 0.232 0.000 1.257 105 L HN 0.678 nan 8.230 nan 0.000 0.424 106 I N 3.209 123.940 120.570 0.268 0.000 2.436 106 I HA 0.328 4.498 4.170 0.000 0.000 0.289 106 I C -0.256 175.774 176.117 -0.146 0.000 1.010 106 I CA -0.596 60.752 61.300 0.080 0.000 1.098 106 I CB 1.972 39.991 38.000 0.031 0.000 1.266 106 I HN 0.502 nan 8.210 nan 0.000 0.434 107 K N 7.104 127.197 120.400 -0.511 0.000 2.201 107 K HA 0.525 4.845 4.320 0.000 0.000 0.278 107 K C -0.791 175.485 176.600 -0.539 0.000 1.027 107 K CA -0.557 55.073 56.287 -1.095 0.000 0.909 107 K CB 0.947 32.641 32.500 -1.343 0.000 1.062 107 K HN 0.565 nan 8.250 nan 0.000 0.465 108 L N 4.465 125.411 121.223 -0.461 0.000 2.417 108 L HA 0.114 4.454 4.340 0.000 0.000 0.268 108 L C 1.551 178.291 176.870 -0.218 0.000 1.158 108 L CA -0.097 54.596 54.840 -0.244 0.000 0.819 108 L CB 0.780 42.742 42.059 -0.162 0.000 1.112 108 L HN 0.796 nan 8.230 nan 0.000 0.458 109 K N 0.919 121.236 120.400 -0.138 0.000 2.147 109 K HA -0.097 4.224 4.320 0.000 0.000 0.205 109 K C 0.345 176.892 176.600 -0.089 0.000 1.049 109 K CA 1.061 57.285 56.287 -0.105 0.000 0.936 109 K CB 0.259 32.718 32.500 -0.069 0.000 0.722 109 K HN 0.778 nan 8.250 nan 0.000 0.446 110 S N -1.490 114.164 115.700 -0.078 0.000 2.588 110 S HA 0.680 5.150 4.470 0.000 0.000 0.275 110 S C -0.887 173.680 174.600 -0.055 0.000 1.130 110 S CA -1.049 57.118 58.200 -0.056 0.000 0.855 110 S CB 1.818 64.998 63.200 -0.034 0.000 1.116 110 S HN 0.151 nan 8.310 nan 0.000 0.472 111 A N 0.908 123.707 122.820 -0.036 0.000 2.425 111 A HA 0.711 5.031 4.320 0.000 0.000 0.249 111 A C 0.666 178.247 177.584 -0.005 0.000 1.084 111 A CA -0.081 51.944 52.037 -0.019 0.000 0.781 111 A CB -0.449 18.551 19.000 0.000 0.000 1.019 111 A HN 1.602 nan 8.150 nan 0.000 0.490 112 A N 1.327 124.152 122.820 0.008 0.000 2.351 112 A HA 0.613 4.933 4.320 0.000 0.000 0.257 112 A C 0.817 178.415 177.584 0.023 0.000 1.087 112 A CA 0.302 52.351 52.037 0.020 0.000 0.798 112 A CB -0.086 18.935 19.000 0.034 0.000 1.033 112 A HN 1.902 nan 8.150 nan 0.000 0.488 113 S N 1.634 117.346 115.700 0.021 0.000 2.400 113 S HA 0.540 5.011 4.470 0.000 0.000 0.295 113 S C 0.275 174.892 174.600 0.029 0.000 1.113 113 S CA -0.464 57.748 58.200 0.020 0.000 1.064 113 S CB -0.377 62.829 63.200 0.011 0.000 0.990 113 S HN 0.582 nan 8.310 nan 0.000 0.502 117 R N -0.252 120.267 120.500 0.032 0.000 2.100 117 R HA 0.647 4.987 4.340 0.000 0.000 0.220 117 R C 0.770 177.093 176.300 0.037 0.000 1.091 117 R CA 1.997 58.115 56.100 0.031 0.000 0.986 117 R CB -0.694 nan 30.300 nan 0.000 0.888 117 R HN 1.182 nan 8.270 nan 0.000 0.444 118 V N 0.687 120.629 119.914 0.046 0.000 2.357 118 V HA 0.781 4.901 4.120 0.000 0.000 0.284 118 V C -0.351 175.785 176.094 0.071 0.000 1.018 118 V CA -0.621 61.715 62.300 0.059 0.000 0.841 118 V CB 0.848 32.706 31.823 0.058 0.000 0.991 118 V HN 0.755 nan 8.190 nan 0.000 0.437 119 A N 3.775 126.653 122.820 0.097 0.000 2.587 119 A HA 0.912 5.232 4.320 0.000 0.000 0.293 119 A C -0.230 177.453 177.584 0.165 0.000 1.087 119 A CA -0.412 51.694 52.037 0.116 0.000 0.692 119 A CB 1.977 21.046 19.000 0.116 0.000 1.291 119 A HN 0.893 nan 8.150 nan 0.000 0.407 120 S N -0.046 115.736 115.700 0.137 0.000 2.672 120 S HA 0.744 5.214 4.470 0.000 0.000 0.276 120 S C -0.280 174.381 174.600 0.101 0.000 1.207 120 S CA -0.393 57.888 58.200 0.135 0.000 1.002 120 S CB 1.144 64.400 63.200 0.094 0.000 0.998 120 S HN 1.280 nan 8.310 nan 0.000 0.542 121 I N 1.176 121.758 120.570 0.019 0.000 2.493 121 I HA 0.472 4.642 4.170 0.000 0.000 0.298 121 I C -0.235 175.825 176.117 -0.095 0.000 0.998 121 I CA -0.328 60.871 61.300 -0.169 0.000 1.137 121 I CB 1.922 39.590 38.000 -0.554 0.000 1.310 121 I HN 0.827 nan 8.210 nan 0.000 0.445 122 S N 6.586 122.228 115.700 -0.096 0.000 2.580 122 S HA 0.503 4.974 4.470 0.000 0.000 0.274 122 S C -0.040 174.531 174.600 -0.049 0.000 1.329 122 S CA -0.686 57.483 58.200 -0.052 0.000 1.036 122 S CB 0.486 63.661 63.200 -0.042 0.000 0.919 122 S HN 0.500 nan 8.310 nan 0.000 0.515 123 L N 3.411 124.621 121.223 -0.021 0.000 2.453 123 L HA 0.366 4.707 4.340 0.000 0.000 0.261 123 L C -1.831 175.035 176.870 -0.006 0.000 1.179 123 L CA -1.968 52.871 54.840 -0.002 0.000 0.813 123 L CB 0.240 42.307 42.059 0.014 0.000 1.110 123 L HN 0.405 nan 8.230 nan 0.000 0.466 124 P HA 0.212 nan 4.420 nan 0.000 0.279 124 P C -0.370 176.927 177.300 -0.005 0.000 1.239 124 P CA -0.258 62.837 63.100 -0.008 0.000 0.789 124 P CB 0.772 32.469 31.700 -0.006 0.000 0.933 128 c N 2.108 120.676 118.600 -0.053 0.000 2.676 128 c HA 0.744 5.314 4.570 0.000 0.000 0.416 128 c C 1.466 175.491 174.090 -0.109 0.000 1.299 128 c CA 0.315 56.594 56.329 -0.082 0.000 2.048 128 c CB -0.485 41.979 42.510 -0.077 0.000 2.713 128 c HN 1.092 nan 8.230 nan 0.000 0.624 129 A N 3.054 125.772 122.820 -0.170 0.000 2.302 129 A HA 0.639 4.959 4.320 0.000 0.000 0.285 129 A C 0.452 177.924 177.584 -0.186 0.000 1.105 129 A CA -0.174 51.754 52.037 -0.181 0.000 0.816 129 A CB 0.360 19.220 19.000 -0.232 0.000 1.067 129 A HN 1.073 nan 8.150 nan 0.000 0.489 133 G N 0.292 109.053 108.800 -0.066 0.000 2.268 133 G HA2 -0.103 3.857 3.960 0.000 0.000 0.240 133 G HA3 -0.103 3.857 3.960 0.000 0.000 0.240 133 G C 0.556 175.418 174.900 -0.063 0.000 1.010 133 G CA 0.663 45.729 45.100 -0.057 0.000 0.618 133 G HN 1.801 nan 8.290 nan 0.000 0.516 134 T N 2.142 116.648 114.554 -0.080 0.000 2.902 134 T HA 0.536 4.886 4.350 0.000 0.000 0.301 134 T C 0.627 175.282 174.700 -0.074 0.000 1.012 134 T CA 1.044 63.096 62.100 -0.080 0.000 1.151 134 T CB 1.190 69.992 68.868 -0.109 0.000 0.946 134 T HN 1.188 nan 8.240 nan 0.000 0.542 135 Q N 1.430 121.202 119.800 -0.047 0.000 2.267 135 Q HA 0.502 4.842 4.340 0.000 0.000 0.255 135 Q C -0.127 175.858 176.000 -0.026 0.000 0.923 135 Q CA -0.759 55.026 55.803 -0.029 0.000 0.925 135 Q CB 0.297 29.035 28.738 0.000 0.000 1.195 135 Q HN 0.963 nan 8.270 nan 0.000 0.417 136 c N 1.277 119.864 118.600 -0.022 0.000 2.889 136 c HA 0.808 5.378 4.570 0.000 0.000 0.307 136 c C -0.641 173.458 174.090 0.014 0.000 1.251 136 c CA -0.850 55.469 56.329 -0.016 0.000 1.593 136 c CB 1.573 44.055 42.510 -0.046 0.000 2.104 136 c HN 1.026 nan 8.230 nan 0.000 0.476 137 L N 2.660 123.902 121.223 0.031 0.000 2.272 137 L HA 0.696 5.036 4.340 0.000 0.000 0.289 137 L C -0.727 176.161 176.870 0.030 0.000 1.032 137 L CA 0.018 54.889 54.840 0.052 0.000 0.810 137 L CB 0.278 42.389 42.059 0.087 0.000 1.205 137 L HN 0.569 nan 8.230 nan 0.000 0.422 138 I N 4.344 124.917 120.570 0.004 0.000 2.404 138 I HA 0.551 4.721 4.170 0.000 0.000 0.293 138 I C -0.239 175.850 176.117 -0.046 0.000 0.992 138 I CA -0.381 60.918 61.300 -0.001 0.000 1.149 138 I CB 1.842 39.846 38.000 0.007 0.000 1.315 138 I HN 0.724 nan 8.210 nan 0.000 0.446 139 S N 3.498 119.165 115.700 -0.055 0.000 2.570 139 S HA 1.008 5.479 4.470 0.000 0.000 0.286 139 S C -0.434 174.054 174.600 -0.187 0.000 1.099 139 S CA -0.806 57.288 58.200 -0.176 0.000 0.913 139 S CB 2.555 65.614 63.200 -0.235 0.000 1.085 139 S HN 1.072 nan 8.310 nan 0.000 0.480 140 G N -0.203 108.394 108.800 -0.339 0.000 2.328 140 G HA2 0.404 4.364 3.960 0.000 0.000 0.295 140 G HA3 0.404 4.364 3.960 0.000 0.000 0.295 140 G C -1.472 173.189 174.900 -0.397 0.000 1.413 140 G CA -0.810 44.117 45.100 -0.289 0.000 0.817 140 G HN 0.634 nan 8.290 nan 0.000 0.546 141 W N 1.265 122.515 121.300 -0.083 0.000 3.067 141 W HA 0.401 5.061 4.660 0.000 0.000 0.417 141 W C 1.012 177.514 176.519 -0.029 0.000 1.029 141 W CA -0.166 57.077 57.345 -0.171 0.000 1.992 141 W CB 0.929 30.082 29.460 -0.510 0.000 1.122 141 W HN 0.810 nan 8.180 nan 0.000 0.681 142 G N 1.145 110.084 108.800 0.232 0.000 2.621 142 G HA2 -0.057 3.903 3.960 0.000 0.000 0.271 142 G HA3 -0.057 3.903 3.960 0.000 0.000 0.271 142 G C 0.064 175.087 174.900 0.206 0.000 1.236 142 G CA -0.407 44.877 45.100 0.307 0.000 0.958 142 G HN -0.043 nan 8.290 nan 0.000 0.512 143 N N -0.837 117.926 118.700 0.105 0.000 2.356 143 N HA -0.013 4.728 4.740 0.000 0.000 0.252 143 N C 1.480 176.917 175.510 -0.123 0.000 1.241 143 N CA 0.814 53.692 53.050 -0.286 0.000 0.861 143 N CB 0.964 39.248 38.487 -0.339 0.000 1.075 143 N HN 0.485 nan 8.380 nan 0.000 0.461 144 T N -1.347 113.117 114.554 -0.149 0.000 3.054 144 T HA 0.270 4.620 4.350 0.000 0.000 0.255 144 T C 0.554 175.213 174.700 -0.067 0.000 1.035 144 T CA 0.086 62.141 62.100 -0.075 0.000 0.941 144 T CB -0.177 68.659 68.868 -0.054 0.000 1.026 144 T HN 0.559 nan 8.240 nan 0.000 0.533 145 K N 0.601 120.944 120.400 -0.095 0.000 2.274 145 K HA 0.888 5.208 4.320 0.000 0.000 0.262 145 K C 1.297 177.869 176.600 -0.047 0.000 0.961 145 K CA -0.083 56.166 56.287 -0.065 0.000 0.833 145 K CB 0.634 33.089 32.500 -0.074 0.000 1.102 145 K HN 0.245 nan 8.250 nan 0.000 0.436 146 S N 0.554 116.240 115.700 -0.022 0.000 2.368 146 S HA 0.270 4.741 4.470 0.000 0.000 0.224 146 S C 1.538 176.135 174.600 -0.004 0.000 1.029 146 S CA 2.008 60.205 58.200 -0.005 0.000 0.988 146 S CB -0.025 nan 63.200 nan 0.000 0.838 146 S HN 1.562 nan 8.310 nan 0.000 0.462 147 S N 0.186 115.881 115.700 -0.009 0.000 2.328 147 S HA 0.652 5.122 4.470 0.000 0.000 0.204 147 S C 0.417 175.009 174.600 -0.013 0.000 1.475 147 S CA -0.211 57.986 58.200 -0.005 0.000 1.148 147 S CB -0.233 nan 63.200 nan 0.000 1.077 147 S HN 1.565 nan 8.310 nan 0.000 0.479 148 G N 0.375 109.163 108.800 -0.020 0.000 2.339 148 G HA2 0.466 4.426 3.960 0.000 0.000 0.275 148 G HA3 0.466 4.426 3.960 0.000 0.000 0.275 148 G C -0.983 173.882 174.900 -0.060 0.000 1.323 148 G CA -0.142 44.941 45.100 -0.029 0.000 0.927 148 G HN 0.744 nan 8.290 nan 0.000 0.486 149 T N 0.126 114.632 114.554 -0.079 0.000 2.991 149 T HA 0.709 5.059 4.350 0.000 0.000 0.303 149 T C -0.951 173.637 174.700 -0.187 0.000 1.015 149 T CA 0.171 62.172 62.100 -0.165 0.000 1.007 149 T CB 1.501 70.332 68.868 -0.062 0.000 1.034 149 T HN 1.447 nan 8.240 nan 0.000 0.446 150 S N 2.709 118.197 115.700 -0.354 0.000 2.545 150 S HA 0.484 4.954 4.470 0.000 0.000 0.259 150 S C -1.830 172.574 174.600 -0.326 0.000 1.092 150 S CA -0.608 57.460 58.200 -0.219 0.000 1.054 150 S CB 0.263 63.401 63.200 -0.104 0.000 1.146 150 S HN 0.535 nan 8.310 nan 0.000 0.447 151 Y N 4.882 125.208 120.300 0.044 0.000 2.320 151 Y HA 0.513 5.063 4.550 0.000 0.000 0.334 151 Y C -1.506 174.427 175.900 0.055 0.000 1.055 151 Y CA -1.586 56.548 58.100 0.056 0.000 1.143 151 Y CB 0.882 39.379 38.460 0.062 0.000 1.193 151 Y HN 0.476 nan 8.280 nan 0.000 0.477 152 P HA 0.157 nan 4.420 nan 0.000 0.276 152 P C -0.461 176.953 177.300 0.191 0.000 1.252 152 P CA -0.266 62.925 63.100 0.152 0.000 0.802 152 P CB 1.808 33.575 31.700 0.111 0.000 1.035 153 D N -0.631 119.860 120.400 0.151 0.000 2.197 153 D HA 0.005 4.645 4.640 0.000 0.000 0.212 153 D C 0.869 177.312 176.300 0.238 0.000 0.963 153 D CA 0.983 55.064 54.000 0.135 0.000 0.864 153 D CB -0.119 40.734 40.800 0.088 0.000 1.009 153 D HN 0.272 nan 8.370 nan 0.000 0.479 154 V N -0.199 119.845 119.914 0.217 0.000 2.997 154 V HA 0.384 4.504 4.120 0.000 0.000 0.311 154 V C 0.179 176.336 176.094 0.104 0.000 1.066 154 V CA -1.222 61.214 62.300 0.227 0.000 1.039 154 V CB 1.431 33.314 31.823 0.100 0.000 1.081 154 V HN -0.097 nan 8.190 nan 0.000 0.467 155 L N 2.412 123.572 121.223 -0.105 0.000 2.453 155 L HA 0.466 4.807 4.340 0.000 0.000 0.272 155 L C 0.123 176.741 176.870 -0.419 0.000 1.182 155 L CA 0.607 55.047 54.840 -0.666 0.000 0.858 155 L CB 0.172 41.794 42.059 -0.729 0.000 1.120 155 L HN 0.809 nan 8.230 nan 0.000 0.474 156 K N 3.031 123.158 120.400 -0.455 0.000 2.156 156 K HA 0.603 4.923 4.320 0.000 0.000 0.254 156 K C -1.078 175.265 176.600 -0.428 0.000 0.950 156 K CA -0.183 55.892 56.287 -0.352 0.000 0.849 156 K CB 1.558 33.919 32.500 -0.231 0.000 1.100 156 K HN 0.669 nan 8.250 nan 0.000 0.434 157 c N 1.941 120.184 118.600 -0.595 0.000 2.779 157 c HA 0.782 5.352 4.570 0.000 0.000 0.314 157 c C -1.426 172.318 174.090 -0.577 0.000 1.231 157 c CA -0.819 55.111 56.329 -0.666 0.000 1.652 157 c CB 1.197 43.106 42.510 -1.001 0.000 2.198 157 c HN 0.746 nan 8.230 nan 0.000 0.483 158 L N 1.883 122.973 121.223 -0.221 0.000 2.543 158 L HA 0.501 4.841 4.340 0.000 0.000 0.265 158 L C -0.795 176.150 176.870 0.126 0.000 0.945 158 L CA -0.043 54.812 54.840 0.025 0.000 0.869 158 L CB 1.479 43.562 42.059 0.040 0.000 1.294 158 L HN 0.497 nan 8.230 nan 0.000 0.405 159 K N 3.043 123.581 120.400 0.230 0.000 2.201 159 K HA 0.974 5.295 4.320 0.000 0.000 0.278 159 K C -0.314 176.420 176.600 0.223 0.000 1.027 159 K CA 0.028 56.428 56.287 0.188 0.000 0.909 159 K CB 1.304 33.916 32.500 0.186 0.000 1.062 159 K HN 0.935 nan 8.250 nan 0.000 0.465 160 A N 3.617 126.497 122.820 0.100 0.000 2.520 160 A HA 0.757 5.077 4.320 0.000 0.000 0.298 160 A C -2.938 174.564 177.584 -0.137 0.000 1.051 160 A CA -1.717 50.300 52.037 -0.033 0.000 0.690 160 A CB 1.833 20.819 19.000 -0.023 0.000 1.281 160 A HN 0.587 nan 8.150 nan 0.000 0.402 161 P HA 0.504 nan 4.420 nan 0.000 0.284 161 P C -0.566 176.652 177.300 -0.136 0.000 1.258 161 P CA -0.322 62.675 63.100 -0.170 0.000 0.824 161 P CB 1.004 32.594 31.700 -0.184 0.000 1.038 162 I N 2.002 122.515 120.570 -0.095 0.000 2.529 162 I HA 0.136 4.307 4.170 0.000 0.000 0.284 162 I C 0.800 176.896 176.117 -0.035 0.000 1.082 162 I CA -0.314 60.956 61.300 -0.050 0.000 1.406 162 I CB 0.194 38.087 38.000 -0.179 0.000 1.405 162 I HN 0.117 nan 8.210 nan 0.000 0.548 163 L N 4.713 125.954 121.223 0.031 0.000 2.352 163 L HA 0.394 4.734 4.340 0.000 0.000 0.269 163 L C 0.538 177.428 176.870 0.033 0.000 1.034 163 L CA -0.767 54.084 54.840 0.018 0.000 0.806 163 L CB 1.592 43.668 42.059 0.030 0.000 1.244 163 L HN 0.652 nan 8.230 nan 0.000 0.447 164 S N -1.140 114.571 115.700 0.018 0.000 2.579 164 S HA 0.098 4.569 4.470 0.000 0.000 0.275 164 S C 0.862 175.490 174.600 0.046 0.000 1.345 164 S CA 0.036 58.248 58.200 0.020 0.000 1.031 164 S CB 0.916 64.122 63.200 0.010 0.000 0.892 164 S HN 0.751 nan 8.310 nan 0.000 0.529 165 D N 1.915 122.343 120.400 0.046 0.000 2.182 165 D HA -0.024 4.616 4.640 0.000 0.000 0.201 165 D C 2.400 178.735 176.300 0.058 0.000 0.986 165 D CA 2.055 56.093 54.000 0.063 0.000 0.847 165 D CB -1.289 39.543 40.800 0.053 0.000 0.942 165 D HN 0.903 nan 8.370 nan 0.000 0.467 166 S N 0.553 116.277 115.700 0.040 0.000 2.345 166 S HA -0.041 4.429 4.470 0.000 0.000 0.220 166 S C 2.423 177.044 174.600 0.035 0.000 1.031 166 S CA 2.737 60.957 58.200 0.034 0.000 0.996 166 S CB -0.640 62.573 63.200 0.021 0.000 0.882 166 S HN 0.775 nan 8.310 nan 0.000 0.445 167 S N -0.193 115.525 115.700 0.031 0.000 2.383 167 S HA -0.142 4.328 4.470 0.000 0.000 0.227 167 S C 2.143 176.766 174.600 0.039 0.000 1.026 167 S CA 1.176 59.391 58.200 0.024 0.000 0.981 167 S CB -1.305 61.905 63.200 0.016 0.000 0.818 167 S HN 0.727 nan 8.310 nan 0.000 0.472 168 c N 2.197 120.838 118.600 0.069 0.000 2.413 168 c HA 0.019 4.589 4.570 0.000 0.000 0.276 168 c C 2.725 176.900 174.090 0.142 0.000 1.236 168 c CA 1.334 57.733 56.329 0.117 0.000 1.735 168 c CB -1.289 41.297 42.510 0.126 0.000 2.031 168 c HN 0.668 nan 8.230 nan 0.000 0.474 169 K N 0.533 120.998 120.400 0.110 0.000 2.211 169 K HA -0.054 4.266 4.320 0.000 0.000 0.203 169 K C 2.373 179.020 176.600 0.079 0.000 1.050 169 K CA 1.514 57.868 56.287 0.112 0.000 0.945 169 K CB -0.238 32.313 32.500 0.085 0.000 0.732 169 K HN 0.685 nan 8.250 nan 0.000 0.451 170 S N 1.247 116.971 115.700 0.040 0.000 2.395 170 S HA 0.039 4.510 4.470 0.000 0.000 0.225 170 S C 2.141 176.712 174.600 -0.048 0.000 1.027 170 S CA 1.110 59.313 58.200 0.004 0.000 0.965 170 S CB -0.212 62.985 63.200 -0.004 0.000 0.812 170 S HN 0.260 nan 8.310 nan 0.000 0.482 171 A N -0.477 122.286 122.820 -0.096 0.000 1.968 171 A HA 0.273 4.593 4.320 0.000 0.000 0.217 171 A C 0.315 177.567 177.584 -0.553 0.000 1.169 171 A CA 0.718 52.553 52.037 -0.336 0.000 0.638 171 A CB -0.261 18.501 19.000 -0.397 0.000 0.812 171 A HN 0.527 nan 8.150 nan 0.000 0.446 172 Y N -0.792 119.540 120.300 0.053 0.000 2.662 172 Y HA 0.354 4.904 4.550 0.000 0.000 0.358 172 Y C -2.745 173.218 175.900 0.105 0.000 1.041 172 Y CA -3.093 55.073 58.100 0.110 0.000 1.184 172 Y CB 0.383 38.958 38.460 0.191 0.000 1.114 172 Y HN 0.058 nan 8.280 nan 0.000 0.650 173 P HA 0.009 nan 4.420 nan 0.000 0.256 173 P C 0.914 178.286 177.300 0.119 0.000 1.173 173 P CA 1.501 64.667 63.100 0.110 0.000 0.768 173 P CB 0.365 32.104 31.700 0.066 0.000 0.758 174 G N 3.395 112.259 108.800 0.105 0.000 2.249 174 G HA2 -0.309 3.651 3.960 0.000 0.000 0.273 174 G HA3 -0.309 3.651 3.960 0.000 0.000 0.273 174 G C 0.590 175.546 174.900 0.094 0.000 1.036 174 G CA 0.167 45.317 45.100 0.083 0.000 0.824 174 G HN 0.585 nan 8.290 nan 0.000 0.504 175 Q N -1.385 118.510 119.800 0.158 0.000 2.210 175 Q HA 0.301 4.641 4.340 0.000 0.000 0.252 175 Q C 0.796 176.929 176.000 0.222 0.000 0.811 175 Q CA -0.270 55.633 55.803 0.167 0.000 0.953 175 Q CB 1.032 29.931 28.738 0.269 0.000 1.136 175 Q HN 0.505 nan 8.270 nan 0.000 0.491 176 I N 2.512 123.214 120.570 0.220 0.000 2.365 176 I HA 0.162 4.332 4.170 0.000 0.000 0.291 176 I C 0.893 177.089 176.117 0.133 0.000 1.004 176 I CA 0.191 61.611 61.300 0.199 0.000 1.311 176 I CB 0.852 38.957 38.000 0.176 0.000 1.401 176 I HN 0.083 nan 8.210 nan 0.000 0.491 177 T N 1.198 115.827 114.554 0.125 0.000 2.922 177 T HA 0.297 4.648 4.350 0.000 0.000 0.281 177 T C 1.143 175.895 174.700 0.086 0.000 1.005 177 T CA -0.247 61.904 62.100 0.085 0.000 0.982 177 T CB 1.175 70.084 68.868 0.067 0.000 1.158 177 T HN 0.548 nan 8.240 nan 0.000 0.566 178 S N 0.045 115.780 115.700 0.059 0.000 2.515 178 S HA -0.035 4.436 4.470 0.000 0.000 0.231 178 S C 1.071 175.709 174.600 0.064 0.000 0.987 178 S CA 0.110 58.340 58.200 0.050 0.000 0.936 178 S CB -0.588 62.621 63.200 0.015 0.000 0.766 178 S HN 0.691 nan 8.310 nan 0.000 0.528 179 N N 0.998 119.750 118.700 0.087 0.000 2.268 179 N HA 0.345 5.085 4.740 0.000 0.000 0.204 179 N C -0.382 175.252 175.510 0.207 0.000 1.124 179 N CA 0.281 53.413 53.050 0.137 0.000 0.838 179 N CB 0.214 38.799 38.487 0.164 0.000 0.994 179 N HN 0.536 nan 8.380 nan 0.000 0.489 180 M N 0.269 119.980 119.600 0.185 0.000 2.572 180 M HA 0.480 4.960 4.480 0.000 0.000 0.299 180 M C -1.159 175.273 176.300 0.220 0.000 1.205 180 M CA -1.076 54.318 55.300 0.157 0.000 0.876 180 M CB 2.501 35.175 32.600 0.124 0.000 1.728 180 M HN -0.066 nan 8.290 nan 0.000 0.458 181 F N -0.975 119.028 119.950 0.088 0.000 2.613 181 F HA 0.848 5.375 4.527 0.000 0.000 0.310 181 F C -1.437 174.422 175.800 0.097 0.000 1.085 181 F CA -1.177 56.867 58.000 0.073 0.000 0.945 181 F CB 0.860 39.894 39.000 0.057 0.000 1.298 181 F HN 0.521 nan 8.300 nan 0.000 0.455 182 c N 2.260 121.025 118.600 0.274 0.000 2.364 182 c HA 0.943 5.513 4.570 0.000 0.000 0.356 182 c C 0.039 174.301 174.090 0.285 0.000 1.201 182 c CA -0.020 56.415 56.329 0.177 0.000 2.227 182 c CB 0.688 43.272 42.510 0.123 0.000 2.387 182 c HN 1.079 nan 8.230 nan 0.000 0.546 183 A N 2.167 125.119 122.820 0.220 0.000 2.466 183 A HA 0.642 4.962 4.320 0.000 0.000 0.284 183 A C -1.531 176.083 177.584 0.049 0.000 1.049 183 A CA -0.388 51.704 52.037 0.092 0.000 0.760 183 A CB 0.323 19.297 19.000 -0.044 0.000 1.274 183 A HN 0.764 nan 8.150 nan 0.000 0.412 184 Y N 3.039 123.369 120.300 0.050 0.000 2.313 184 Y HA 0.290 4.840 4.550 0.000 0.000 0.332 184 Y C 1.313 177.230 175.900 0.027 0.000 1.071 184 Y CA -0.782 57.339 58.100 0.035 0.000 1.169 184 Y CB 0.943 39.421 38.460 0.030 0.000 1.192 184 Y HN 0.543 nan 8.280 nan 0.000 0.487 185 L N 2.426 123.735 121.223 0.144 0.000 2.201 185 L HA -0.150 4.190 4.340 0.000 0.000 0.212 185 L C 2.313 179.232 176.870 0.082 0.000 1.105 185 L CA 1.918 56.806 54.840 0.081 0.000 0.775 185 L CB -1.595 40.493 42.059 0.048 0.000 0.913 185 L HN 0.973 nan 8.230 nan 0.000 0.440 186 E N 0.246 120.512 120.200 0.110 0.000 2.204 186 E HA 0.141 4.491 4.350 0.000 0.000 0.195 186 E C 1.340 177.973 176.600 0.055 0.000 0.990 186 E CA 0.902 57.342 56.400 0.067 0.000 0.821 186 E CB -0.571 29.161 29.700 0.053 0.000 0.750 186 E HN 0.566 nan 8.360 nan 0.000 0.477 187 G N 0.346 109.198 108.800 0.086 0.000 3.391 187 G HA2 0.035 3.995 3.960 0.000 0.000 0.683 187 G HA3 0.035 3.995 3.960 0.000 0.000 0.683 187 G C -0.139 174.785 174.900 0.039 0.000 1.071 187 G CA -0.166 44.974 45.100 0.066 0.000 0.904 187 G HN 0.822 nan 8.290 nan 0.000 0.452 188 K N 0.539 120.963 120.400 0.039 0.000 6.958 188 K HA -0.010 4.310 4.320 0.000 0.000 0.778 188 K C -0.532 176.164 176.600 0.160 0.000 2.415 188 K CA 1.349 57.680 56.287 0.073 0.000 1.749 188 K CB -0.293 32.214 32.500 0.011 0.000 2.102 188 K HN 1.051 nan 8.250 nan 0.000 0.285 189 D N 0.008 120.481 120.400 0.122 0.000 2.738 189 D HA 0.358 4.998 4.640 0.000 0.000 0.308 189 D C -1.013 175.351 176.300 0.108 0.000 1.311 189 D CA -0.343 53.736 54.000 0.133 0.000 0.799 189 D CB 1.615 42.478 40.800 0.105 0.000 1.332 189 D HN 0.230 nan 8.370 nan 0.000 0.441 190 S N -0.414 115.357 115.700 0.118 0.000 2.669 190 S HA 0.722 5.193 4.470 0.000 0.000 0.270 190 S C -0.330 174.311 174.600 0.070 0.000 1.225 190 S CA -0.421 57.839 58.200 0.100 0.000 0.991 190 S CB 1.344 64.611 63.200 0.111 0.000 0.987 190 S HN 0.554 nan 8.310 nan 0.000 0.552 191 c N 0.309 118.959 118.600 0.082 0.000 3.316 191 c HA 0.364 4.935 4.570 0.000 0.000 0.360 191 c C -1.432 172.741 174.090 0.139 0.000 1.560 191 c CA -0.762 55.618 56.329 0.086 0.000 1.229 191 c CB 1.190 43.733 42.510 0.056 0.000 1.823 191 c HN 0.789 nan 8.230 nan 0.000 0.440 192 Q N 0.929 120.827 119.800 0.164 0.000 2.262 192 Q HA 0.323 4.663 4.340 0.000 0.000 0.298 192 Q C 1.006 177.214 176.000 0.346 0.000 1.083 192 Q CA 1.542 57.490 55.803 0.242 0.000 0.962 192 Q CB -0.171 28.728 28.738 0.268 0.000 1.104 192 Q HN 1.542 nan 8.270 nan 0.000 0.376 193 G N 3.309 112.298 108.800 0.315 0.000 2.201 193 G HA2 -0.193 3.767 3.960 0.000 0.000 0.212 193 G HA3 -0.193 3.767 3.960 0.000 0.000 0.212 193 G C 0.377 175.511 174.900 0.391 0.000 0.994 193 G CA 0.100 45.432 45.100 0.387 0.000 0.644 193 G HN 0.560 nan 8.290 nan 0.000 0.508 194 D N 0.769 121.329 120.400 0.266 0.000 2.366 194 D HA 0.217 4.858 4.640 0.000 0.000 0.205 194 D C 1.402 177.802 176.300 0.166 0.000 1.022 194 D CA 0.603 54.728 54.000 0.209 0.000 0.868 194 D CB 0.182 41.072 40.800 0.150 0.000 0.953 194 D HN 0.307 nan 8.370 nan 0.000 0.514 195 S N -0.471 115.329 115.700 0.167 0.000 2.571 195 S HA 0.224 4.694 4.470 0.000 0.000 0.298 195 S C 1.549 176.169 174.600 0.035 0.000 1.280 195 S CA 1.088 59.377 58.200 0.150 0.000 1.052 195 S CB 0.605 63.981 63.200 0.294 0.000 0.799 195 S HN 0.503 nan 8.310 nan 0.000 0.501 196 G N 2.233 111.037 108.800 0.008 0.000 2.205 196 G HA2 -0.211 3.749 3.960 0.000 0.000 0.261 196 G HA3 -0.211 3.749 3.960 0.000 0.000 0.261 196 G C 0.447 175.376 174.900 0.049 0.000 0.980 196 G CA 0.144 45.230 45.100 -0.022 0.000 0.632 196 G HN 1.145 nan 8.290 nan 0.000 0.533 197 G N 0.665 109.520 108.800 0.093 0.000 2.599 197 G HA2 0.599 4.559 3.960 0.000 0.000 0.264 197 G HA3 0.599 4.559 3.960 0.000 0.000 0.264 197 G C -1.811 173.174 174.900 0.142 0.000 1.200 197 G CA -0.259 44.912 45.100 0.118 0.000 0.896 197 G HN 0.347 nan 8.290 nan 0.000 0.536 198 P HA 0.310 nan 4.420 nan 0.000 0.282 198 P C -0.806 176.573 177.300 0.131 0.000 1.249 198 P CA -0.400 62.802 63.100 0.170 0.000 0.806 198 P CB 1.893 33.766 31.700 0.288 0.000 0.984 199 V N 3.467 123.440 119.914 0.098 0.000 2.340 199 V HA 0.143 4.263 4.120 0.000 0.000 0.277 199 V C 0.140 176.258 176.094 0.040 0.000 1.017 199 V CA -0.632 61.688 62.300 0.034 0.000 0.820 199 V CB 1.656 33.467 31.823 -0.020 0.000 1.028 199 V HN 0.263 nan 8.190 nan 0.000 0.436 200 V N 3.850 123.778 119.914 0.024 0.000 2.394 200 V HA 0.434 4.554 4.120 0.000 0.000 0.282 200 V C -0.029 176.053 176.094 -0.019 0.000 1.031 200 V CA -0.277 62.008 62.300 -0.023 0.000 0.881 200 V CB 1.415 33.207 31.823 -0.051 0.000 0.982 200 V HN 0.933 nan 8.190 nan 0.000 0.451 201 c N 3.533 122.108 118.600 -0.042 0.000 2.396 201 c HA 0.751 5.322 4.570 0.000 0.000 0.321 201 c C 1.036 175.098 174.090 -0.046 0.000 1.233 201 c CA -0.212 56.090 56.329 -0.046 0.000 1.440 201 c CB 0.211 42.675 42.510 -0.076 0.000 2.110 201 c HN 1.291 nan 8.230 nan 0.000 0.473 202 S N 1.225 116.907 115.700 -0.031 0.000 3.641 202 S HA 0.172 4.642 4.470 0.000 0.000 0.346 202 S C 1.476 176.058 174.600 -0.030 0.000 1.074 202 S CA 1.483 59.666 58.200 -0.027 0.000 1.026 202 S CB -1.627 nan 63.200 nan 0.000 0.908 202 S HN 2.894 nan 8.310 nan 0.000 0.479 203 G N -1.350 107.430 108.800 -0.033 0.000 2.184 203 G HA2 -0.251 3.709 3.960 0.000 0.000 0.264 203 G HA3 -0.251 3.709 3.960 0.000 0.000 0.264 203 G C 0.189 175.036 174.900 -0.088 0.000 0.975 203 G CA 1.221 46.291 45.100 -0.050 0.000 0.642 203 G HN 1.058 nan 8.290 nan 0.000 0.536 210 Q N 2.386 122.212 119.800 0.043 0.000 2.392 210 Q HA 0.506 4.846 4.340 0.000 0.000 0.219 210 Q C 0.600 176.772 176.000 0.288 0.000 0.895 210 Q CA 0.850 56.702 55.803 0.083 0.000 0.929 210 Q CB 1.732 30.441 28.738 -0.049 0.000 1.077 210 Q HN 0.773 nan 8.270 nan 0.000 0.532 211 G N 0.078 109.062 108.800 0.306 0.000 2.695 211 G HA2 0.677 4.637 3.960 0.000 0.000 0.290 211 G HA3 0.677 4.637 3.960 0.000 0.000 0.290 211 G C -1.391 173.643 174.900 0.223 0.000 1.410 211 G CA -0.596 44.727 45.100 0.371 0.000 0.844 211 G HN 0.016 nan 8.290 nan 0.000 0.478 212 I N 0.743 121.438 120.570 0.207 0.000 2.466 212 I HA 0.251 4.421 4.170 0.000 0.000 0.289 212 I C -0.002 176.237 176.117 0.203 0.000 1.026 212 I CA -1.030 60.372 61.300 0.169 0.000 1.078 212 I CB 2.292 40.350 38.000 0.098 0.000 1.249 212 I HN 0.141 nan 8.210 nan 0.000 0.429 213 V N 5.166 125.216 119.914 0.228 0.000 2.509 213 V HA -0.043 4.078 4.120 0.000 0.000 0.297 213 V C 0.834 176.930 176.094 0.003 0.000 1.014 213 V CA 0.854 63.217 62.300 0.105 0.000 1.127 213 V CB 0.786 32.702 31.823 0.154 0.000 0.925 213 V HN 0.987 nan 8.190 nan 0.000 0.480 214 S N 4.939 120.530 115.700 -0.182 0.000 3.393 214 S HA 0.355 4.825 4.470 0.000 0.000 0.209 214 S C -0.077 174.591 174.600 0.115 0.000 0.897 214 S CA -0.023 58.227 58.200 0.083 0.000 0.825 214 S CB 0.562 63.828 63.200 0.110 0.000 0.898 214 S HN 0.866 nan 8.310 nan 0.000 0.615 215 W N 0.190 121.312 121.300 -0.298 0.000 3.003 215 W HA 0.704 5.365 4.660 0.000 0.000 0.362 215 W C -0.192 176.149 176.519 -0.297 0.000 1.213 215 W CA -0.438 56.744 57.345 -0.272 0.000 1.157 215 W CB 0.304 29.607 29.460 -0.262 0.000 1.493 215 W HN 0.559 nan 8.180 nan 0.000 0.589 216 G N 0.139 108.929 108.800 -0.016 0.000 2.588 216 G HA2 0.481 4.441 3.960 0.000 0.000 0.281 216 G HA3 0.481 4.441 3.960 0.000 0.000 0.281 216 G C -1.849 173.147 174.900 0.161 0.000 1.223 216 G CA -0.403 44.607 45.100 -0.150 0.000 0.871 216 G HN 0.585 nan 8.290 nan 0.000 0.492 220 c N 0.847 119.479 118.600 0.053 0.000 3.181 220 c HA 0.767 5.338 4.570 0.000 0.000 0.216 220 c C -0.623 173.494 174.090 0.045 0.000 1.834 220 c CA -0.573 55.785 56.329 0.048 0.000 1.208 220 c CB -0.362 42.170 42.510 0.037 0.000 2.103 220 c HN 0.576 nan 8.230 nan 0.000 0.579 221 Q N 0.320 120.150 119.800 0.050 0.000 2.805 221 Q HA 0.649 4.989 4.340 0.000 0.000 0.257 221 Q C -0.641 175.380 176.000 0.035 0.000 0.977 221 Q CA 0.033 55.859 55.803 0.038 0.000 0.901 221 Q CB 1.516 30.277 28.738 0.038 0.000 1.778 221 Q HN 0.560 nan 8.270 nan 0.000 0.441 222 K N 0.414 120.829 120.400 0.024 0.000 0.000 222 K HA 0.731 5.051 4.320 0.000 0.000 0.000 222 K C -0.949 nan 176.600 nan 0.000 0.000 222 K CA 0.003 56.303 56.287 0.021 0.000 0.000 222 K CB 0.127 32.635 32.500 0.014 0.000 0.000 222 K HN 0.593 nan 8.250 nan 0.000 0.000 223 N N -0.233 118.466 118.700 -0.001 0.000 0.000 223 N HA 0.048 4.789 4.740 0.000 0.000 0.000 223 N C -1.345 174.110 175.510 -0.091 0.000 0.000 223 N CA -0.340 52.687 53.050 -0.037 0.000 0.000 223 N CB 0.879 39.338 38.487 -0.046 0.000 0.000 223 N HN 0.431 nan 8.380 nan 0.000 0.000 224 K N 1.857 122.227 120.400 -0.050 0.000 2.687 224 K HA 0.365 4.685 4.320 0.000 0.000 0.197 224 K C -2.612 174.027 176.600 0.065 0.000 1.049 224 K CA -1.083 55.165 56.287 -0.064 0.000 1.030 224 K CB 2.430 34.923 32.500 -0.012 0.000 1.261 224 K HN 0.069 nan 8.250 nan 0.000 0.565 225 P HA 0.110 nan 4.420 nan 0.000 0.274 225 P C 0.363 177.714 177.300 0.085 0.000 1.256 225 P CA -0.215 62.947 63.100 0.102 0.000 0.795 225 P CB 0.893 32.644 31.700 0.086 0.000 1.038 226 G N -0.318 108.506 108.800 0.040 0.000 2.476 226 G HA2 0.447 4.407 3.960 0.000 0.000 0.269 226 G HA3 0.447 4.407 3.960 0.000 0.000 0.269 226 G C -0.643 174.000 174.900 -0.429 0.000 1.195 226 G CA -0.458 44.521 45.100 -0.201 0.000 0.843 226 G HN 0.339 nan 8.290 nan 0.000 0.545 227 V N 1.479 120.811 119.914 -0.969 0.000 2.435 227 V HA 0.471 4.592 4.120 0.000 0.000 0.290 227 V C -0.937 174.455 176.094 -1.169 0.000 1.030 227 V CA -0.599 61.066 62.300 -1.059 0.000 0.881 227 V CB 0.815 31.588 31.823 -1.750 0.000 0.983 227 V HN 0.619 nan 8.190 nan 0.000 0.445 228 Y N 0.670 120.582 120.300 -0.646 0.000 2.499 228 Y HA 0.492 5.042 4.550 0.000 0.000 0.347 228 Y C 0.725 176.349 175.900 -0.461 0.000 0.987 228 Y CA -0.916 56.810 58.100 -0.622 0.000 1.044 228 Y CB 1.853 39.683 38.460 -1.051 0.000 1.245 228 Y HN 0.519 nan 8.280 nan 0.000 0.461 229 T N 2.508 117.040 114.554 -0.037 0.000 2.834 229 T HA 0.081 4.431 4.350 0.000 0.000 0.298 229 T C 0.017 174.875 174.700 0.262 0.000 0.966 229 T CA -0.549 61.617 62.100 0.111 0.000 1.141 229 T CB 0.102 69.024 68.868 0.089 0.000 0.905 229 T HN 0.377 nan 8.240 nan 0.000 0.535 230 K N 4.059 124.695 120.400 0.395 0.000 2.167 230 K HA 0.170 4.491 4.320 0.000 0.000 0.275 230 K C 1.078 177.928 176.600 0.417 0.000 1.103 230 K CA -0.312 56.277 56.287 0.503 0.000 0.963 230 K CB -0.116 32.615 32.500 0.386 0.000 1.243 230 K HN 0.383 nan 8.250 nan 0.000 0.407 231 V N 3.700 123.846 119.914 0.386 0.000 2.392 231 V HA -0.362 3.758 4.120 0.000 0.000 0.249 231 V C 2.349 178.595 176.094 0.254 0.000 1.059 231 V CA 1.955 64.465 62.300 0.349 0.000 1.051 231 V CB -0.951 31.015 31.823 0.238 0.000 0.658 231 V HN 1.031 nan 8.190 nan 0.000 0.455 232 c N 0.521 119.205 118.600 0.140 0.000 2.403 232 c HA -0.131 4.439 4.570 0.000 0.000 0.282 232 c C 2.177 176.273 174.090 0.010 0.000 1.297 232 c CA 0.871 57.235 56.329 0.057 0.000 1.785 232 c CB -1.737 40.777 42.510 0.006 0.000 1.963 232 c HN 0.580 nan 8.230 nan 0.000 0.507 233 N N -0.274 118.389 118.700 -0.063 0.000 2.461 233 N HA 0.086 4.826 4.740 0.000 0.000 0.188 233 N C 0.615 175.857 175.510 -0.448 0.000 1.134 233 N CA 0.777 53.653 53.050 -0.290 0.000 0.878 233 N CB -0.309 37.878 38.487 -0.500 0.000 0.972 233 N HN 0.767 nan 8.380 nan 0.000 0.456 234 Y N -1.546 118.822 120.300 0.113 0.000 2.527 234 Y HA 0.257 4.808 4.550 0.000 0.000 0.247 234 Y C 1.792 177.834 175.900 0.238 0.000 1.138 234 Y CA -0.288 57.933 58.100 0.202 0.000 1.228 234 Y CB 0.170 38.768 38.460 0.229 0.000 1.252 234 Y HN -0.208 nan 8.280 nan 0.000 0.531 235 V N 0.182 120.235 119.914 0.233 0.000 2.317 235 V HA -0.383 3.737 4.120 0.000 0.000 0.251 235 V C 2.557 178.725 176.094 0.124 0.000 1.065 235 V CA 2.595 64.986 62.300 0.152 0.000 1.049 235 V CB -1.138 30.733 31.823 0.081 0.000 0.651 235 V HN 0.613 nan 8.190 nan 0.000 0.450 236 S N -1.487 114.293 115.700 0.134 0.000 2.355 236 S HA -0.296 4.174 4.470 0.000 0.000 0.222 236 S C 1.704 176.391 174.600 0.145 0.000 1.031 236 S CA 1.679 59.942 58.200 0.105 0.000 0.993 236 S CB -0.725 62.533 63.200 0.096 0.000 0.859 236 S HN 0.691 nan 8.310 nan 0.000 0.453 237 W N 1.861 123.201 121.300 0.067 0.000 2.363 237 W HA -0.064 4.597 4.660 0.000 0.000 0.296 237 W C 1.650 178.181 176.519 0.020 0.000 1.212 237 W CA 1.404 58.793 57.345 0.074 0.000 1.260 237 W CB -0.226 29.354 29.460 0.199 0.000 1.131 237 W HN 0.322 nan 8.180 nan 0.000 0.530 238 I N 0.768 121.378 120.570 0.067 0.000 2.142 238 I HA -0.331 3.839 4.170 0.000 0.000 0.240 238 I C 2.419 178.328 176.117 -0.347 0.000 1.078 238 I CA 1.742 62.904 61.300 -0.229 0.000 1.343 238 I CB -0.639 37.373 38.000 0.021 0.000 1.046 238 I HN -0.093 nan 8.210 nan 0.000 0.405 239 K N 0.123 120.411 120.400 -0.187 0.000 2.057 239 K HA -0.260 4.060 4.320 0.000 0.000 0.207 239 K C 2.191 178.644 176.600 -0.245 0.000 1.049 239 K CA 1.481 57.650 56.287 -0.196 0.000 0.931 239 K CB -0.181 32.261 32.500 -0.097 0.000 0.714 239 K HN 0.127 nan 8.250 nan 0.000 0.440 240 Q N 0.496 120.163 119.800 -0.222 0.000 2.123 240 Q HA -0.074 4.266 4.340 0.000 0.000 0.199 240 Q C 1.733 177.535 176.000 -0.329 0.000 0.966 240 Q CA 1.835 57.511 55.803 -0.212 0.000 0.845 240 Q CB -0.161 28.500 28.738 -0.128 0.000 0.907 240 Q HN 0.197 nan 8.270 nan 0.000 0.439 241 T N 0.390 114.620 114.554 -0.541 0.000 2.821 241 T HA -0.078 4.272 4.350 0.000 0.000 0.267 241 T C 1.485 175.772 174.700 -0.688 0.000 1.046 241 T CA 1.097 62.801 62.100 -0.659 0.000 1.139 241 T CB -0.146 68.060 68.868 -1.104 0.000 0.871 241 T HN 0.138 nan 8.240 nan 0.000 0.454 242 I N 1.830 121.887 120.570 -0.855 0.000 2.226 242 I HA -0.059 4.111 4.170 0.000 0.000 0.245 242 I C 2.680 178.481 176.117 -0.527 0.000 1.100 242 I CA 0.643 61.239 61.300 -1.173 0.000 1.374 242 I CB -0.970 36.388 38.000 -1.071 0.000 1.057 242 I HN 0.180 nan 8.210 nan 0.000 0.413 243 A N -0.353 122.268 122.820 -0.332 0.000 1.969 243 A HA -0.110 4.210 4.320 0.000 0.000 0.218 243 A C 2.057 179.589 177.584 -0.087 0.000 1.169 243 A CA 1.668 53.612 52.037 -0.156 0.000 0.635 243 A CB -0.763 18.159 19.000 -0.130 0.000 0.810 243 A HN 0.490 nan 8.150 nan 0.000 0.445 244 S N -0.603 115.030 115.700 -0.111 0.000 2.552 244 S HA 0.345 4.815 4.470 0.000 0.000 0.246 244 S C 0.085 174.684 174.600 -0.002 0.000 1.019 244 S CA -0.765 57.404 58.200 -0.051 0.000 1.045 244 S CB -0.298 62.864 63.200 -0.063 0.000 0.784 244 S HN 0.477 nan 8.310 nan 0.000 0.453 245 N N 0.000 118.738 118.700 0.064 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.166 53.050 0.193 0.000 0.885 245 N CB 0.000 38.672 38.487 0.308 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667