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 1y3w_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 0.000 176.116 176.117 -0.001 0.000 1.063 16 I CA 0.000 61.303 61.300 0.005 0.000 1.566 16 I CB 0.000 37.968 38.000 -0.054 0.000 1.214 17 V N 4.202 124.124 119.914 0.013 0.000 2.407 17 V HA 0.697 4.850 4.120 0.055 0.000 0.278 17 V C 1.131 177.226 176.094 0.003 0.000 1.037 17 V CA 0.549 62.852 62.300 0.005 0.000 0.900 17 V CB 1.151 32.981 31.823 0.012 0.000 0.983 17 V HN 1.152 nan 8.190 nan 0.000 0.459 18 G N 3.469 112.264 108.800 -0.008 0.000 2.136 18 G HA2 -0.135 3.858 3.960 0.055 0.000 0.242 18 G HA3 -0.135 3.858 3.960 0.055 0.000 0.242 18 G C 0.448 175.351 174.900 0.005 0.000 0.989 18 G CA 0.110 45.200 45.100 -0.016 0.000 0.682 18 G HN 1.285 nan 8.290 nan 0.000 0.522 19 G N -0.705 108.097 108.800 0.004 0.000 2.606 19 G HA2 0.859 4.852 3.960 0.055 0.000 0.262 19 G HA3 0.859 4.852 3.960 0.055 0.000 0.262 19 G C -0.381 174.562 174.900 0.073 0.000 1.394 19 G CA -0.430 44.673 45.100 0.005 0.000 1.044 19 G HN 1.364 nan 8.290 nan 0.000 0.553 20 Y N -3.090 117.192 120.300 -0.030 0.000 2.553 20 Y HA 0.653 5.237 4.550 0.057 0.000 0.347 20 Y C -0.117 175.759 175.900 -0.040 0.000 1.019 20 Y CA -1.331 56.751 58.100 -0.030 0.000 1.032 20 Y CB 0.712 39.157 38.460 -0.025 0.000 1.284 20 Y HN 0.421 nan 8.280 nan 0.000 0.466 21 T N 2.162 116.783 114.554 0.112 0.000 2.793 21 T HA 0.006 4.389 4.350 0.055 0.000 0.289 21 T C 0.890 175.626 174.700 0.062 0.000 0.956 21 T CA 0.002 62.120 62.100 0.029 0.000 1.177 21 T CB 0.048 68.950 68.868 0.057 0.000 0.897 21 T HN 0.938 nan 8.240 nan 0.000 0.533 22 c N 2.889 121.428 118.600 -0.101 0.000 2.425 22 c HA 0.294 4.897 4.570 0.055 0.000 0.277 22 c C 1.727 175.844 174.090 0.044 0.000 1.280 22 c CA 0.466 56.759 56.329 -0.060 0.000 1.744 22 c CB -1.699 40.704 42.510 -0.178 0.000 1.989 22 c HN 1.269 nan 8.230 nan 0.000 0.491 23 G N -0.559 108.251 108.800 0.017 0.000 2.788 23 G HA2 0.371 4.364 3.960 0.055 0.000 0.686 23 G HA3 0.371 4.364 3.960 0.055 0.000 0.686 23 G C -0.433 174.471 174.900 0.007 0.000 1.147 23 G CA -0.484 44.630 45.100 0.025 0.000 0.755 23 G HN 1.074 nan 8.290 nan 0.000 0.634 24 A N 2.308 125.139 122.820 0.019 0.000 2.548 24 A HA 0.512 4.865 4.320 0.055 0.000 0.247 24 A C 1.452 179.044 177.584 0.013 0.000 1.067 24 A CA 0.986 53.037 52.037 0.024 0.000 0.757 24 A CB -0.172 18.848 19.000 0.034 0.000 0.996 24 A HN 2.000 nan 8.150 nan 0.000 0.504 25 N N 1.212 119.917 118.700 0.007 0.000 2.725 25 N HA -0.189 4.584 4.740 0.055 0.000 0.249 25 N C 0.842 176.336 175.510 -0.027 0.000 1.103 25 N CA 1.503 54.549 53.050 -0.006 0.000 0.707 25 N CB -1.741 36.753 38.487 0.012 0.000 1.043 25 N HN 1.031 nan 8.380 nan 0.000 0.553 26 T N -4.101 110.427 114.554 -0.043 0.000 3.081 26 T HA 0.205 4.588 4.350 0.055 0.000 0.255 26 T C 0.891 175.536 174.700 -0.092 0.000 1.113 26 T CA 0.411 62.488 62.100 -0.038 0.000 1.082 26 T CB 0.480 69.341 68.868 -0.012 0.000 0.939 26 T HN 0.050 nan 8.240 nan 0.000 0.506 27 V N 3.271 123.070 119.914 -0.192 0.000 2.320 27 V HA 0.300 4.453 4.120 0.055 0.000 0.257 27 V C -1.844 173.944 176.094 -0.510 0.000 0.996 27 V CA -1.569 60.465 62.300 -0.444 0.000 0.928 27 V CB 1.151 32.679 31.823 -0.491 0.000 1.169 27 V HN 0.154 nan 8.190 nan 0.000 0.475 28 P HA -0.097 nan 4.420 nan 0.000 0.230 28 P C 0.981 178.241 177.300 -0.067 0.000 1.158 28 P CA 0.969 63.998 63.100 -0.119 0.000 0.769 28 P CB 0.039 31.743 31.700 0.007 0.000 0.807 29 Y N -1.399 118.927 120.300 0.043 0.000 2.482 29 Y HA 0.366 4.954 4.550 0.063 0.000 0.270 29 Y C 1.168 177.105 175.900 0.062 0.000 1.152 29 Y CA -1.062 57.068 58.100 0.051 0.000 1.292 29 Y CB -1.277 37.209 38.460 0.043 0.000 1.070 29 Y HN -0.146 nan 8.280 nan 0.000 0.528 30 Q N 1.913 121.592 119.800 -0.202 0.000 2.313 30 Q HA 0.442 4.815 4.340 0.055 0.000 0.266 30 Q C -1.230 174.853 176.000 0.137 0.000 0.989 30 Q CA -0.164 55.620 55.803 -0.032 0.000 0.890 30 Q CB 1.148 29.764 28.738 -0.202 0.000 1.200 30 Q HN 0.237 nan 8.270 nan 0.000 0.396 31 V N 3.272 123.309 119.914 0.204 0.000 2.769 31 V HA 0.567 4.720 4.120 0.055 0.000 0.312 31 V C -0.797 175.453 176.094 0.261 0.000 1.061 31 V CA -0.599 61.818 62.300 0.194 0.000 0.931 31 V CB 2.250 34.137 31.823 0.106 0.000 1.010 31 V HN 0.886 nan 8.190 nan 0.000 0.433 32 S N 5.270 121.020 115.700 0.083 0.000 2.437 32 S HA 0.646 5.149 4.470 0.055 0.000 0.305 32 S C -0.853 173.606 174.600 -0.235 0.000 1.109 32 S CA -0.645 57.516 58.200 -0.065 0.000 1.099 32 S CB 0.553 63.519 63.200 -0.390 0.000 1.004 32 S HN 0.541 nan 8.310 nan 0.000 0.475 33 L N 5.367 126.333 121.223 -0.429 0.000 2.265 33 L HA 0.510 4.883 4.340 0.055 0.000 0.288 33 L C 0.692 177.057 176.870 -0.841 0.000 1.058 33 L CA -0.631 53.806 54.840 -0.673 0.000 0.809 33 L CB 0.626 42.106 42.059 -0.966 0.000 1.179 33 L HN 0.697 nan 8.230 nan 0.000 0.429 38 G N 0.630 109.341 108.800 -0.148 0.000 2.175 38 G HA2 -0.128 3.865 3.960 0.055 0.000 0.244 38 G HA3 -0.128 3.865 3.960 0.055 0.000 0.244 38 G C -0.165 174.826 174.900 0.151 0.000 0.982 38 G CA 0.862 45.972 45.100 0.018 0.000 0.641 38 G HN 2.133 nan 8.290 nan 0.000 0.527 39 Y N -2.798 117.477 120.300 -0.041 0.000 2.687 39 Y HA 0.664 5.241 4.550 0.046 0.000 0.338 39 Y C -0.489 175.407 175.900 -0.007 0.000 1.189 39 Y CA -1.502 56.572 58.100 -0.042 0.000 1.097 39 Y CB 0.088 38.523 38.460 -0.042 0.000 1.342 39 Y HN 0.488 nan 8.280 nan 0.000 0.461 40 H N 2.703 121.717 119.070 -0.093 0.000 2.929 40 H HA 0.341 4.944 4.556 0.078 0.000 0.317 40 H C -0.074 175.237 175.328 -0.028 0.000 1.031 40 H CA 0.459 56.381 56.048 -0.210 0.000 1.466 40 H CB 0.535 30.139 29.762 -0.262 0.000 1.482 40 H HN 0.666 nan 8.280 nan 0.000 0.561 41 F N 1.051 120.577 119.950 -0.707 0.000 2.834 41 F HA 0.439 4.999 4.527 0.056 0.000 0.332 41 F C -0.481 175.040 175.800 -0.466 0.000 1.056 41 F CA -0.741 57.011 58.000 -0.415 0.000 1.178 41 F CB 0.013 38.859 39.000 -0.258 0.000 1.037 41 F HN 0.455 nan 8.300 nan 0.000 0.580 42 c N 0.650 118.556 118.600 -1.157 0.000 3.285 42 c HA 0.754 5.357 4.570 0.055 0.000 0.325 42 c C 0.633 174.493 174.090 -0.382 0.000 1.304 42 c CA -0.598 55.393 56.329 -0.562 0.000 1.319 42 c CB 1.152 43.409 42.510 -0.422 0.000 1.640 42 c HN 0.699 nan 8.230 nan 0.000 0.477 43 G N 0.069 108.855 108.800 -0.025 0.000 2.531 43 G HA2 0.807 4.800 3.960 0.055 0.000 0.313 43 G HA3 0.807 4.800 3.960 0.055 0.000 0.313 43 G C -0.227 174.689 174.900 0.028 0.000 1.238 43 G CA 0.234 45.407 45.100 0.122 0.000 0.994 43 G HN 1.446 nan 8.290 nan 0.000 0.493 44 G N -1.834 107.019 108.800 0.090 0.000 2.506 44 G HA2 0.528 4.521 3.960 0.055 0.000 0.292 44 G HA3 0.528 4.521 3.960 0.055 0.000 0.292 44 G C -1.345 173.636 174.900 0.136 0.000 1.425 44 G CA -0.326 44.821 45.100 0.078 0.000 0.788 44 G HN 0.889 nan 8.290 nan 0.000 0.490 45 S N -0.649 115.137 115.700 0.143 0.000 2.532 45 S HA 0.548 5.051 4.470 0.055 0.000 0.299 45 S C -0.812 173.889 174.600 0.169 0.000 1.105 45 S CA -0.513 57.804 58.200 0.196 0.000 1.018 45 S CB 1.787 65.087 63.200 0.168 0.000 1.021 45 S HN 0.750 nan 8.310 nan 0.000 0.483 46 L N 4.521 125.861 121.223 0.195 0.000 2.313 46 L HA 0.465 4.838 4.340 0.055 0.000 0.282 46 L C 0.492 177.448 176.870 0.144 0.000 1.092 46 L CA 0.230 55.168 54.840 0.163 0.000 0.831 46 L CB 0.174 42.327 42.059 0.156 0.000 1.159 46 L HN 0.826 nan 8.230 nan 0.000 0.442 47 I N 0.796 121.449 120.570 0.138 0.000 4.181 47 I HA 0.453 4.656 4.170 0.055 0.000 0.331 47 I C -0.091 176.084 176.117 0.097 0.000 1.312 47 I CA -0.229 61.129 61.300 0.097 0.000 1.146 47 I CB 0.007 38.052 38.000 0.076 0.000 1.074 47 I HN 0.668 nan 8.210 nan 0.000 0.402 48 N N -0.014 118.770 118.700 0.139 0.000 3.449 48 N HA 0.157 4.930 4.740 0.055 0.000 0.312 48 N C 0.404 175.996 175.510 0.137 0.000 1.582 48 N CA -0.055 53.071 53.050 0.127 0.000 0.850 48 N CB 0.335 38.898 38.487 0.127 0.000 1.822 48 N HN -0.099 nan 8.380 nan 0.000 0.577 49 S N -2.167 113.602 115.700 0.116 0.000 2.561 49 S HA -0.058 4.445 4.470 0.055 0.000 0.225 49 S C 0.963 175.605 174.600 0.070 0.000 0.977 49 S CA 1.062 59.313 58.200 0.085 0.000 0.926 49 S CB -0.366 62.871 63.200 0.062 0.000 0.769 49 S HN 0.681 nan 8.310 nan 0.000 0.533 50 Q N -0.958 118.907 119.800 0.108 0.000 2.127 50 Q HA 0.340 4.713 4.340 0.055 0.000 0.222 50 Q C -1.335 174.548 176.000 -0.195 0.000 0.794 50 Q CA -0.501 55.275 55.803 -0.045 0.000 1.010 50 Q CB 0.642 29.335 28.738 -0.075 0.000 1.170 50 Q HN 0.625 nan 8.270 nan 0.000 0.479 51 W N -0.144 121.163 121.300 0.012 0.000 3.022 51 W HA 0.598 5.291 4.660 0.055 0.000 0.335 51 W C -1.102 175.432 176.519 0.024 0.000 1.133 51 W CA -0.692 56.659 57.345 0.010 0.000 1.219 51 W CB 1.696 31.154 29.460 -0.003 0.000 1.409 51 W HN -0.311 nan 8.180 nan 0.000 0.507 52 V N 3.260 123.331 119.914 0.262 0.000 2.555 52 V HA 0.550 4.703 4.120 0.055 0.000 0.302 52 V C -0.537 175.677 176.094 0.199 0.000 1.038 52 V CA -1.138 61.270 62.300 0.181 0.000 0.887 52 V CB 1.723 33.605 31.823 0.099 0.000 0.991 52 V HN 0.287 nan 8.190 nan 0.000 0.434 53 V N 3.562 123.570 119.914 0.156 0.000 2.427 53 V HA 0.714 4.867 4.120 0.055 0.000 0.286 53 V C 0.214 176.364 176.094 0.094 0.000 1.034 53 V CA 0.223 62.604 62.300 0.135 0.000 0.893 53 V CB 1.506 33.401 31.823 0.120 0.000 0.982 53 V HN 0.986 nan 8.190 nan 0.000 0.452 54 S N 3.068 118.809 115.700 0.069 0.000 2.998 54 S HA 0.883 5.386 4.470 0.055 0.000 0.321 54 S C -0.644 173.937 174.600 -0.030 0.000 1.171 54 S CA 0.081 58.289 58.200 0.015 0.000 0.882 54 S CB 1.705 64.899 63.200 -0.010 0.000 1.301 54 S HN 1.087 nan 8.310 nan 0.000 0.629 55 A N 0.587 123.340 122.820 -0.112 0.000 2.306 55 A HA 0.757 5.110 4.320 0.055 0.000 0.314 55 A C 1.155 178.592 177.584 -0.245 0.000 1.164 55 A CA 0.122 52.037 52.037 -0.203 0.000 0.822 55 A CB 0.514 19.285 19.000 -0.381 0.000 1.130 55 A HN 1.336 nan 8.150 nan 0.000 0.496 56 A N 1.311 123.943 122.820 -0.313 0.000 1.940 56 A HA -0.194 4.159 4.320 0.055 0.000 0.219 56 A C 1.746 179.102 177.584 -0.380 0.000 1.176 56 A CA 1.897 53.638 52.037 -0.494 0.000 0.631 56 A CB -1.046 17.247 19.000 -1.179 0.000 0.814 56 A HN 1.097 nan 8.150 nan 0.000 0.446 57 H N -2.278 116.647 119.070 -0.242 0.000 2.563 57 H HA 0.013 4.601 4.556 0.054 0.000 0.272 57 H C 1.354 176.733 175.328 0.085 0.000 1.005 57 H CA 1.118 57.172 56.048 0.009 0.000 1.171 57 H CB -0.636 29.195 29.762 0.117 0.000 1.351 57 H HN 0.412 nan 8.280 nan 0.000 0.602 58 c N 0.855 119.356 118.600 -0.165 0.000 2.626 58 c HA 0.056 4.659 4.570 0.055 0.000 0.266 58 c C 0.854 175.031 174.090 0.146 0.000 1.317 58 c CA -0.657 55.691 56.329 0.030 0.000 1.716 58 c CB -2.072 40.410 42.510 -0.046 0.000 1.819 58 c HN 0.556 nan 8.230 nan 0.000 0.578 59 Y N 4.204 124.502 120.300 -0.004 0.000 2.810 59 Y HA 0.237 4.821 4.550 0.057 0.000 0.332 59 Y C 0.611 176.499 175.900 -0.019 0.000 1.243 59 Y CA 0.728 58.831 58.100 0.005 0.000 1.537 59 Y CB 0.035 38.489 38.460 -0.010 0.000 1.265 59 Y HN 0.453 nan 8.280 nan 0.000 0.572 60 K N 2.727 122.585 120.400 -0.902 0.000 2.571 60 K HA 0.535 4.888 4.320 0.055 0.000 0.289 60 K C -1.416 174.662 176.600 -0.870 0.000 1.028 60 K CA -0.994 54.746 56.287 -0.912 0.000 0.895 60 K CB 1.197 33.356 32.500 -0.568 0.000 1.534 60 K HN 0.479 nan 8.250 nan 0.000 0.421 61 S N -1.002 114.386 115.700 -0.519 0.000 2.632 61 S HA 0.548 5.051 4.470 0.055 0.000 0.271 61 S C 0.373 174.844 174.600 -0.215 0.000 1.260 61 S CA 0.806 58.833 58.200 -0.288 0.000 1.010 61 S CB 0.818 63.932 63.200 -0.144 0.000 0.965 61 S HN 1.107 nan 8.310 nan 0.000 0.534 62 G N 1.775 110.491 108.800 -0.140 0.000 2.212 62 G HA2 -0.203 3.790 3.960 0.055 0.000 0.255 62 G HA3 -0.203 3.790 3.960 0.055 0.000 0.255 62 G C -0.163 174.673 174.900 -0.106 0.000 1.062 62 G CA -0.217 44.816 45.100 -0.112 0.000 0.815 62 G HN 0.604 nan 8.290 nan 0.000 0.497 63 I N 0.333 120.850 120.570 -0.088 0.000 2.371 63 I HA 0.294 4.497 4.170 0.055 0.000 0.290 63 I C 0.676 176.752 176.117 -0.068 0.000 1.028 63 I CA -0.292 60.984 61.300 -0.040 0.000 1.345 63 I CB 1.542 39.538 38.000 -0.007 0.000 1.407 63 I HN 0.296 nan 8.210 nan 0.000 0.501 64 Q N 6.058 125.802 119.800 -0.094 0.000 2.307 64 Q HA 0.432 4.805 4.340 0.055 0.000 0.262 64 Q C -1.405 174.498 176.000 -0.161 0.000 0.961 64 Q CA -0.708 55.020 55.803 -0.124 0.000 0.882 64 Q CB 1.861 30.502 28.738 -0.162 0.000 1.264 64 Q HN 0.487 nan 8.270 nan 0.000 0.446 65 V N 5.116 124.961 119.914 -0.116 0.000 2.461 65 V HA 0.368 4.521 4.120 0.055 0.000 0.275 65 V C -0.043 175.993 176.094 -0.097 0.000 1.047 65 V CA -0.275 61.960 62.300 -0.110 0.000 0.955 65 V CB 1.126 32.914 31.823 -0.057 0.000 0.988 65 V HN 0.741 nan 8.190 nan 0.000 0.471 66 R N 5.502 125.920 120.500 -0.136 0.000 2.288 66 R HA 0.587 4.960 4.340 0.055 0.000 0.326 66 R C -1.053 175.267 176.300 0.033 0.000 0.959 66 R CA -0.650 55.404 56.100 -0.076 0.000 0.834 66 R CB 1.267 31.370 30.300 -0.328 0.000 1.157 66 R HN 0.485 nan 8.270 nan 0.000 0.470 70 E N 0.475 120.772 120.200 0.160 0.000 2.343 70 E HA 0.376 4.760 4.350 0.055 0.000 0.269 70 E C 0.099 176.876 176.600 0.294 0.000 1.047 70 E CA -0.160 56.344 56.400 0.175 0.000 0.874 70 E CB 2.501 32.227 29.700 0.043 0.000 1.033 70 E HN 0.200 nan 8.360 nan 0.000 0.409 71 D N 0.735 121.277 120.400 0.237 0.000 3.137 71 D HA -0.067 4.606 4.640 0.055 0.000 0.236 71 D C -0.051 176.437 176.300 0.313 0.000 1.557 71 D CA -0.088 54.077 54.000 0.275 0.000 1.305 71 D CB 0.204 41.088 40.800 0.139 0.000 1.065 71 D HN 0.230 nan 8.370 nan 0.000 0.290 72 N N 1.256 120.050 118.700 0.157 0.000 2.405 72 N HA 0.055 4.828 4.740 0.055 0.000 0.260 72 N C 1.172 176.679 175.510 -0.005 0.000 1.152 72 N CA -0.017 53.092 53.050 0.098 0.000 0.948 72 N CB 0.426 38.953 38.487 0.066 0.000 1.111 72 N HN 0.443 nan 8.380 nan 0.000 0.485 73 I N 0.234 120.714 120.570 -0.149 0.000 3.291 73 I HA 0.054 4.257 4.170 0.055 0.000 0.279 73 I C 0.473 176.492 176.117 -0.163 0.000 1.294 73 I CA 0.489 61.599 61.300 -0.316 0.000 1.428 73 I CB -0.053 37.521 38.000 -0.710 0.000 1.070 73 I HN 0.211 nan 8.210 nan 0.000 0.478 74 N N 0.851 119.506 118.700 -0.075 0.000 2.220 74 N HA 0.242 5.015 4.740 0.055 0.000 0.195 74 N C -0.161 175.350 175.510 0.001 0.000 1.123 74 N CA 0.296 53.326 53.050 -0.034 0.000 0.874 74 N CB 1.857 40.334 38.487 -0.016 0.000 0.995 74 N HN 0.176 nan 8.380 nan 0.000 0.498 75 V N 1.427 121.348 119.914 0.012 0.000 2.588 75 V HA 0.300 4.453 4.120 0.055 0.000 0.304 75 V C -0.091 176.025 176.094 0.037 0.000 1.042 75 V CA -0.826 61.489 62.300 0.025 0.000 0.877 75 V CB 2.837 34.675 31.823 0.023 0.000 0.996 75 V HN -0.263 nan 8.190 nan 0.000 0.425 76 V N 4.808 124.743 119.914 0.034 0.000 2.415 76 V HA 0.214 4.367 4.120 0.055 0.000 0.267 76 V C 0.902 176.997 176.094 0.001 0.000 1.042 76 V CA 0.267 62.577 62.300 0.017 0.000 1.000 76 V CB 0.673 32.487 31.823 -0.014 0.000 1.015 76 V HN 1.025 nan 8.190 nan 0.000 0.478 77 E N 3.368 123.570 120.200 0.004 0.000 2.490 77 E HA 0.418 4.801 4.350 0.055 0.000 0.209 77 E C 0.891 177.488 176.600 -0.006 0.000 0.971 77 E CA 0.437 56.840 56.400 0.005 0.000 0.988 77 E CB 1.069 30.782 29.700 0.022 0.000 1.029 77 E HN 0.953 nan 8.360 nan 0.000 0.496 78 G N 1.579 110.366 108.800 -0.023 0.000 2.617 78 G HA2 -0.177 3.816 3.960 0.055 0.000 0.686 78 G HA3 -0.177 3.816 3.960 0.055 0.000 0.686 78 G C -0.067 174.820 174.900 -0.021 0.000 1.214 78 G CA -0.412 44.670 45.100 -0.031 0.000 0.796 78 G HN 0.070 nan 8.290 nan 0.000 0.654 79 N N -1.505 117.178 118.700 -0.030 0.000 2.965 79 N HA -0.150 4.623 4.740 0.055 0.000 0.232 79 N C 0.435 175.936 175.510 -0.015 0.000 0.913 79 N CA 2.048 55.089 53.050 -0.015 0.000 0.981 79 N CB -0.837 37.654 38.487 0.007 0.000 1.077 79 N HN 0.941 nan 8.380 nan 0.000 0.589 80 E N 1.275 121.448 120.200 -0.044 0.000 2.373 80 E HA 0.262 4.645 4.350 0.055 0.000 0.267 80 E C 0.140 176.676 176.600 -0.107 0.000 1.032 80 E CA 0.473 56.850 56.400 -0.039 0.000 0.889 80 E CB 0.560 30.200 29.700 -0.100 0.000 0.984 80 E HN 0.150 nan 8.360 nan 0.000 0.425 81 Q N 1.942 121.748 119.800 0.011 0.000 2.321 81 Q HA 0.397 4.771 4.340 0.055 0.000 0.270 81 Q C -1.219 174.937 176.000 0.259 0.000 1.032 81 Q CA -0.690 55.120 55.803 0.012 0.000 0.784 81 Q CB 1.416 30.170 28.738 0.027 0.000 1.264 81 Q HN 0.364 nan 8.270 nan 0.000 0.448 82 F N 3.185 123.113 119.950 -0.037 0.000 2.411 82 F HA 0.557 5.108 4.527 0.041 0.000 0.352 82 F C -0.012 175.762 175.800 -0.044 0.000 1.123 82 F CA -1.328 56.643 58.000 -0.047 0.000 1.044 82 F CB 0.627 39.597 39.000 -0.050 0.000 1.135 82 F HN 0.352 nan 8.300 nan 0.000 0.461 83 I N 2.019 122.664 120.570 0.126 0.000 2.499 83 I HA 0.246 4.449 4.170 0.055 0.000 0.288 83 I C -0.140 175.973 176.117 -0.005 0.000 1.048 83 I CA -0.595 60.731 61.300 0.042 0.000 1.062 83 I CB 2.184 40.194 38.000 0.016 0.000 1.238 83 I HN 0.329 nan 8.210 nan 0.000 0.426 84 S N 3.751 119.440 115.700 -0.017 0.000 2.572 84 S HA 0.402 4.905 4.470 0.055 0.000 0.279 84 S C 0.384 174.946 174.600 -0.063 0.000 1.341 84 S CA -0.664 57.511 58.200 -0.042 0.000 1.043 84 S CB 1.137 64.315 63.200 -0.036 0.000 0.887 84 S HN 0.690 nan 8.310 nan 0.000 0.516 85 A N 2.104 124.882 122.820 -0.070 0.000 2.450 85 A HA 0.364 4.717 4.320 0.055 0.000 0.255 85 A C 1.288 178.820 177.584 -0.087 0.000 1.096 85 A CA -0.207 51.779 52.037 -0.087 0.000 0.778 85 A CB 0.035 18.994 19.000 -0.067 0.000 1.031 85 A HN 0.921 nan 8.150 nan 0.000 0.494 86 S N 1.673 117.300 115.700 -0.121 0.000 2.470 86 S HA 0.136 4.639 4.470 0.055 0.000 0.222 86 S C 0.540 175.093 174.600 -0.078 0.000 1.024 86 S CA 0.657 58.798 58.200 -0.099 0.000 0.931 86 S CB -0.244 62.885 63.200 -0.118 0.000 0.791 86 S HN 0.874 nan 8.310 nan 0.000 0.513 87 K N -0.217 120.124 120.400 -0.099 0.000 2.551 87 K HA 0.652 5.005 4.320 0.055 0.000 0.269 87 K C -1.714 174.895 176.600 0.015 0.000 0.949 87 K CA -0.719 55.554 56.287 -0.023 0.000 0.849 87 K CB 1.651 34.144 32.500 -0.011 0.000 1.411 87 K HN -0.073 nan 8.250 nan 0.000 0.432 88 S N 1.641 117.414 115.700 0.121 0.000 2.519 88 S HA 0.513 5.016 4.470 0.055 0.000 0.309 88 S C -0.586 174.137 174.600 0.204 0.000 1.100 88 S CA -0.800 57.519 58.200 0.198 0.000 1.059 88 S CB 0.553 63.943 63.200 0.317 0.000 1.008 88 S HN 0.485 nan 8.310 nan 0.000 0.478 89 I N 3.298 123.995 120.570 0.212 0.000 2.428 89 I HA 0.291 4.494 4.170 0.055 0.000 0.279 89 I C -0.437 175.818 176.117 0.229 0.000 1.040 89 I CA -0.720 60.700 61.300 0.199 0.000 1.171 89 I CB 1.217 39.351 38.000 0.224 0.000 1.312 89 I HN 0.248 nan 8.210 nan 0.000 0.470 90 V N 5.130 125.106 119.914 0.103 0.000 2.715 90 V HA 0.019 4.172 4.120 0.055 0.000 0.299 90 V C 0.826 177.005 176.094 0.141 0.000 1.054 90 V CA -0.304 62.027 62.300 0.051 0.000 1.077 90 V CB 0.722 32.475 31.823 -0.117 0.000 0.972 90 V HN 0.588 nan 8.190 nan 0.000 0.484 91 H N 7.033 126.086 119.070 -0.028 0.000 3.034 91 H HA 0.032 4.620 4.556 0.055 0.000 0.324 91 H C -1.689 173.631 175.328 -0.014 0.000 1.015 91 H CA -1.060 54.883 56.048 -0.174 0.000 1.429 91 H CB 1.602 31.067 29.762 -0.496 0.000 1.429 91 H HN 0.408 nan 8.280 nan 0.000 0.585 92 P HA -0.061 nan 4.420 nan 0.000 0.220 92 P C 0.800 178.153 177.300 0.089 0.000 1.148 92 P CA 0.972 64.079 63.100 0.011 0.000 0.803 92 P CB 0.393 32.077 31.700 -0.027 0.000 0.782 93 S N -2.214 113.603 115.700 0.196 0.000 2.634 93 S HA 0.052 4.555 4.470 0.055 0.000 0.221 93 S C 0.287 174.993 174.600 0.176 0.000 0.952 93 S CA -0.497 57.816 58.200 0.188 0.000 0.930 93 S CB -0.960 62.362 63.200 0.203 0.000 0.780 93 S HN 0.129 nan 8.310 nan 0.000 0.498 94 Y N 3.731 124.076 120.300 0.076 0.000 2.717 94 Y HA 0.132 4.715 4.550 0.056 0.000 0.330 94 Y C 0.166 176.060 175.900 -0.010 0.000 1.217 94 Y CA -0.648 57.453 58.100 0.003 0.000 1.506 94 Y CB -0.077 38.387 38.460 0.008 0.000 1.268 94 Y HN 0.130 nan 8.280 nan 0.000 0.561 95 N N 3.431 121.781 118.700 -0.583 0.000 2.443 95 N HA 0.207 4.980 4.740 0.055 0.000 0.269 95 N C 0.226 175.230 175.510 -0.844 0.000 0.985 95 N CA -0.024 52.682 53.050 -0.575 0.000 0.921 95 N CB 1.012 39.336 38.487 -0.271 0.000 1.195 95 N HN 0.702 nan 8.380 nan 0.000 0.492 96 S N 2.797 118.032 115.700 -0.775 0.000 2.428 96 S HA -0.100 4.403 4.470 0.055 0.000 0.230 96 S C 1.304 175.727 174.600 -0.295 0.000 1.014 96 S CA 0.504 58.392 58.200 -0.522 0.000 0.957 96 S CB -0.117 62.935 63.200 -0.245 0.000 0.784 96 S HN 0.609 nan 8.310 nan 0.000 0.499 97 N N 2.257 120.796 118.700 -0.268 0.000 2.106 97 N HA -0.060 4.713 4.740 0.055 0.000 0.188 97 N C 1.935 177.282 175.510 -0.272 0.000 1.029 97 N CA 2.078 54.994 53.050 -0.223 0.000 0.848 97 N CB -0.877 37.504 38.487 -0.176 0.000 1.007 97 N HN 0.781 nan 8.380 nan 0.000 0.423 98 T N -1.920 112.468 114.554 -0.277 0.000 3.014 98 T HA 0.313 4.696 4.350 0.055 0.000 0.250 98 T C 0.996 175.507 174.700 -0.315 0.000 1.060 98 T CA -0.168 61.761 62.100 -0.285 0.000 1.040 98 T CB 0.209 68.966 68.868 -0.185 0.000 0.971 98 T HN 0.162 nan 8.240 nan 0.000 0.497 99 L N 0.450 121.517 121.223 -0.261 0.000 4.759 99 L HA -0.180 4.193 4.340 0.055 0.000 0.419 99 L C 0.349 177.259 176.870 0.067 0.000 1.093 99 L CA 0.159 54.949 54.840 -0.085 0.000 1.037 99 L CB -2.316 39.599 42.059 -0.240 0.000 2.095 99 L HN 0.572 nan 8.230 nan 0.000 0.739 100 N N 1.386 120.082 118.700 -0.007 0.000 2.458 100 N HA 0.050 4.823 4.740 0.055 0.000 0.258 100 N C 0.521 176.082 175.510 0.084 0.000 1.219 100 N CA 0.796 53.872 53.050 0.044 0.000 0.902 100 N CB 0.226 38.709 38.487 -0.007 0.000 1.076 100 N HN 0.359 nan 8.380 nan 0.000 0.455 101 N N 1.021 119.756 118.700 0.059 0.000 2.758 101 N HA -0.200 4.573 4.740 0.055 0.000 0.248 101 N C -1.500 173.977 175.510 -0.056 0.000 1.076 101 N CA 0.289 53.268 53.050 -0.118 0.000 0.696 101 N CB -0.857 37.465 38.487 -0.275 0.000 0.979 101 N HN 0.584 nan 8.380 nan 0.000 0.550 102 D N 1.198 121.613 120.400 0.024 0.000 2.508 102 D HA 0.417 5.090 4.640 0.055 0.000 0.224 102 D C -0.360 175.836 176.300 -0.173 0.000 1.171 102 D CA 0.150 54.149 54.000 -0.001 0.000 1.006 102 D CB 0.043 40.962 40.800 0.197 0.000 1.073 102 D HN 0.488 nan 8.370 nan 0.000 0.513 103 I N 2.064 122.467 120.570 -0.278 0.000 2.841 103 I HA 0.424 4.627 4.170 0.055 0.000 0.298 103 I C -1.981 174.080 176.117 -0.093 0.000 1.304 103 I CA -0.889 60.276 61.300 -0.225 0.000 1.019 103 I CB 1.773 39.527 38.000 -0.410 0.000 1.282 103 I HN 0.200 nan 8.210 nan 0.000 0.432 104 M N 7.605 127.229 119.600 0.039 0.000 2.421 104 M HA 0.545 5.058 4.480 0.055 0.000 0.287 104 M C -2.325 174.107 176.300 0.220 0.000 1.183 104 M CA -0.594 54.796 55.300 0.151 0.000 0.916 104 M CB 2.238 34.881 32.600 0.072 0.000 1.701 104 M HN 0.524 nan 8.290 nan 0.000 0.470 105 L N 5.048 126.447 121.223 0.293 0.000 2.317 105 L HA 0.651 5.024 4.340 0.055 0.000 0.281 105 L C -0.968 176.095 176.870 0.322 0.000 1.024 105 L CA -0.716 54.319 54.840 0.325 0.000 0.810 105 L CB 1.930 44.180 42.059 0.319 0.000 1.240 105 L HN 0.674 nan 8.230 nan 0.000 0.427 106 I N 2.779 123.513 120.570 0.273 0.000 2.436 106 I HA 0.355 4.558 4.170 0.055 0.000 0.289 106 I C -0.288 175.732 176.117 -0.162 0.000 1.010 106 I CA -0.665 60.682 61.300 0.078 0.000 1.098 106 I CB 2.066 40.088 38.000 0.037 0.000 1.266 106 I HN 0.521 nan 8.210 nan 0.000 0.434 107 K N 6.767 126.866 120.400 -0.501 0.000 2.211 107 K HA 0.543 4.896 4.320 0.055 0.000 0.275 107 K C -0.798 175.505 176.600 -0.495 0.000 1.024 107 K CA -0.590 55.107 56.287 -0.984 0.000 0.887 107 K CB 1.051 32.800 32.500 -1.251 0.000 1.084 107 K HN 0.547 nan 8.250 nan 0.000 0.463 108 L N 4.375 125.340 121.223 -0.430 0.000 2.417 108 L HA 0.119 4.492 4.340 0.055 0.000 0.268 108 L C 1.678 178.428 176.870 -0.201 0.000 1.158 108 L CA -0.050 54.652 54.840 -0.231 0.000 0.819 108 L CB 0.819 42.788 42.059 -0.150 0.000 1.112 108 L HN 0.784 nan 8.230 nan 0.000 0.458 109 K N 0.950 121.272 120.400 -0.129 0.000 2.097 109 K HA -0.068 4.285 4.320 0.055 0.000 0.206 109 K C 0.190 176.743 176.600 -0.080 0.000 1.049 109 K CA 0.946 57.175 56.287 -0.097 0.000 0.933 109 K CB 0.278 32.740 32.500 -0.063 0.000 0.717 109 K HN 0.660 nan 8.250 nan 0.000 0.442 110 S N -0.871 114.788 115.700 -0.068 0.000 2.570 110 S HA 0.547 5.050 4.470 0.055 0.000 0.286 110 S C -1.272 173.300 174.600 -0.047 0.000 1.099 110 S CA -0.915 57.256 58.200 -0.048 0.000 0.913 110 S CB 1.927 65.110 63.200 -0.028 0.000 1.085 110 S HN 0.327 nan 8.310 nan 0.000 0.480 111 A N 1.381 124.184 122.820 -0.029 0.000 2.477 111 A HA 0.639 4.992 4.320 0.055 0.000 0.246 111 A C 0.607 178.191 177.584 -0.000 0.000 1.078 111 A CA -0.191 51.839 52.037 -0.012 0.000 0.770 111 A CB -0.354 18.649 19.000 0.006 0.000 1.011 111 A HN 1.113 nan 8.150 nan 0.000 0.494 112 A N 2.269 125.095 122.820 0.010 0.000 2.425 112 A HA 0.471 4.824 4.320 0.055 0.000 0.242 112 A C 0.825 178.422 177.584 0.022 0.000 1.077 112 A CA 0.403 52.452 52.037 0.020 0.000 0.781 112 A CB 0.077 19.098 19.000 0.035 0.000 1.020 112 A HN 1.289 nan 8.150 nan 0.000 0.494 113 S N 1.251 116.962 115.700 0.018 0.000 2.411 113 S HA 0.479 4.982 4.470 0.055 0.000 0.294 113 S C -0.251 174.363 174.600 0.024 0.000 1.115 113 S CA -0.521 57.689 58.200 0.017 0.000 1.071 113 S CB -0.761 62.443 63.200 0.007 0.000 0.967 113 S HN 0.474 nan 8.310 nan 0.000 0.488 114 L N 5.520 126.761 121.223 0.029 0.000 2.350 114 L HA 0.529 4.902 4.340 0.055 0.000 0.275 114 L C 0.334 177.223 176.870 0.031 0.000 1.099 114 L CA -0.562 54.300 54.840 0.037 0.000 0.808 114 L CB 0.696 42.781 42.059 0.043 0.000 1.149 114 L HN 0.811 nan 8.230 nan 0.000 0.442 115 N N 0.119 118.839 118.700 0.033 0.000 3.449 115 N HA 0.282 5.055 4.740 0.055 0.000 0.312 115 N C 0.388 175.916 175.510 0.031 0.000 1.582 115 N CA -0.157 52.909 53.050 0.027 0.000 0.850 115 N CB 0.322 38.820 38.487 0.020 0.000 1.822 115 N HN 0.362 nan 8.380 nan 0.000 0.577 116 S N -0.776 114.940 115.700 0.026 0.000 2.400 116 S HA -0.094 4.409 4.470 0.055 0.000 0.232 116 S C 1.426 176.043 174.600 0.028 0.000 1.025 116 S CA 1.062 59.278 58.200 0.027 0.000 0.993 116 S CB -0.631 62.581 63.200 0.021 0.000 0.808 116 S HN 0.506 nan 8.310 nan 0.000 0.478 117 R N -0.275 120.240 120.500 0.026 0.000 2.365 117 R HA 0.279 4.652 4.340 0.055 0.000 0.223 117 R C -0.694 175.624 176.300 0.030 0.000 0.899 117 R CA 0.235 56.349 56.100 0.023 0.000 1.059 117 R CB 0.652 30.965 30.300 0.021 0.000 1.086 117 R HN 0.313 nan 8.270 nan 0.000 0.522 118 V N 1.501 121.439 119.914 0.039 0.000 2.419 118 V HA 0.641 4.794 4.120 0.055 0.000 0.287 118 V C -0.543 175.590 176.094 0.065 0.000 1.017 118 V CA -0.752 61.580 62.300 0.052 0.000 0.844 118 V CB 1.359 33.211 31.823 0.049 0.000 1.011 118 V HN 0.256 nan 8.190 nan 0.000 0.429 119 A N 3.477 126.351 122.820 0.091 0.000 2.587 119 A HA 0.933 5.286 4.320 0.055 0.000 0.293 119 A C -0.155 177.525 177.584 0.159 0.000 1.087 119 A CA -0.355 51.748 52.037 0.110 0.000 0.692 119 A CB 2.025 21.090 19.000 0.107 0.000 1.291 119 A HN 0.942 nan 8.150 nan 0.000 0.407 120 S N 0.047 115.824 115.700 0.128 0.000 2.632 120 S HA 0.695 5.198 4.470 0.055 0.000 0.271 120 S C -0.266 174.389 174.600 0.092 0.000 1.260 120 S CA -0.308 57.965 58.200 0.121 0.000 1.010 120 S CB 1.019 64.269 63.200 0.085 0.000 0.965 120 S HN 1.282 nan 8.310 nan 0.000 0.534 121 I N 1.641 122.222 120.570 0.019 0.000 2.441 121 I HA 0.449 4.652 4.170 0.055 0.000 0.295 121 I C -0.178 175.887 176.117 -0.086 0.000 0.994 121 I CA -0.262 60.952 61.300 -0.143 0.000 1.144 121 I CB 1.940 39.649 38.000 -0.485 0.000 1.314 121 I HN 0.874 nan 8.210 nan 0.000 0.445 122 S N 6.804 122.454 115.700 -0.084 0.000 2.580 122 S HA 0.523 5.026 4.470 0.055 0.000 0.274 122 S C -0.044 174.527 174.600 -0.047 0.000 1.329 122 S CA -0.775 57.397 58.200 -0.047 0.000 1.036 122 S CB 0.527 63.705 63.200 -0.036 0.000 0.919 122 S HN 0.533 nan 8.310 nan 0.000 0.515 123 L N 3.010 124.221 121.223 -0.021 0.000 2.418 123 L HA 0.377 4.750 4.340 0.055 0.000 0.265 123 L C -1.844 175.023 176.870 -0.005 0.000 1.143 123 L CA -1.992 52.846 54.840 -0.003 0.000 0.809 123 L CB 0.238 42.304 42.059 0.012 0.000 1.124 123 L HN 0.437 nan 8.230 nan 0.000 0.456 124 P HA 0.146 nan 4.420 nan 0.000 0.277 124 P C -0.601 176.699 177.300 -0.001 0.000 1.240 124 P CA -0.378 62.718 63.100 -0.005 0.000 0.798 124 P CB 0.991 32.689 31.700 -0.003 0.000 0.979 128 c N 2.167 120.742 118.600 -0.042 0.000 2.605 128 c HA 0.795 5.398 4.570 0.055 0.000 0.404 128 c C 1.472 175.503 174.090 -0.099 0.000 1.284 128 c CA 0.193 56.482 56.329 -0.066 0.000 2.199 128 c CB -0.238 42.237 42.510 -0.059 0.000 2.647 128 c HN 1.103 nan 8.230 nan 0.000 0.604 129 A N 2.980 125.705 122.820 -0.158 0.000 2.322 129 A HA 0.602 4.955 4.320 0.055 0.000 0.269 129 A C 0.501 177.976 177.584 -0.182 0.000 1.094 129 A CA -0.113 51.819 52.037 -0.176 0.000 0.807 129 A CB 0.297 19.157 19.000 -0.233 0.000 1.047 129 A HN 1.086 nan 8.150 nan 0.000 0.487 133 G N 0.668 109.427 108.800 -0.069 0.000 2.195 133 G HA2 -0.099 3.894 3.960 0.055 0.000 0.246 133 G HA3 -0.099 3.894 3.960 0.055 0.000 0.246 133 G C 0.506 175.367 174.900 -0.066 0.000 0.984 133 G CA 0.620 45.685 45.100 -0.060 0.000 0.633 133 G HN 1.726 nan 8.290 nan 0.000 0.525 134 T N 1.297 115.800 114.554 -0.086 0.000 2.902 134 T HA 0.394 4.777 4.350 0.055 0.000 0.301 134 T C 0.389 175.042 174.700 -0.078 0.000 1.012 134 T CA 0.738 62.788 62.100 -0.085 0.000 1.151 134 T CB 1.433 70.232 68.868 -0.115 0.000 0.946 134 T HN 0.581 nan 8.240 nan 0.000 0.542 135 Q N 1.966 121.735 119.800 -0.052 0.000 2.243 135 Q HA 0.463 4.836 4.340 0.055 0.000 0.252 135 Q C -1.151 174.831 176.000 -0.030 0.000 0.909 135 Q CA -0.541 55.240 55.803 -0.035 0.000 0.922 135 Q CB 0.513 29.248 28.738 -0.005 0.000 1.215 135 Q HN 0.758 nan 8.270 nan 0.000 0.427 136 c N 2.887 121.471 118.600 -0.026 0.000 2.971 136 c HA 0.629 5.232 4.570 0.055 0.000 0.310 136 c C -1.175 172.921 174.090 0.011 0.000 1.285 136 c CA -0.934 55.382 56.329 -0.021 0.000 1.593 136 c CB 1.443 43.922 42.510 -0.053 0.000 2.076 136 c HN 0.884 nan 8.230 nan 0.000 0.472 137 L N 2.470 123.707 121.223 0.023 0.000 2.305 137 L HA 0.735 5.108 4.340 0.055 0.000 0.284 137 L C -0.862 176.020 176.870 0.020 0.000 1.013 137 L CA 0.067 54.932 54.840 0.041 0.000 0.819 137 L CB 0.417 42.522 42.059 0.077 0.000 1.227 137 L HN 0.571 nan 8.230 nan 0.000 0.417 138 I N 4.268 124.833 120.570 -0.009 0.000 2.474 138 I HA 0.655 4.858 4.170 0.055 0.000 0.294 138 I C -0.323 175.755 176.117 -0.064 0.000 1.005 138 I CA -0.323 60.965 61.300 -0.019 0.000 1.113 138 I CB 1.971 39.960 38.000 -0.019 0.000 1.289 138 I HN 0.727 nan 8.210 nan 0.000 0.436 139 S N 3.119 118.776 115.700 -0.073 0.000 2.588 139 S HA 1.010 5.513 4.470 0.055 0.000 0.275 139 S C -0.507 173.978 174.600 -0.192 0.000 1.130 139 S CA -0.806 57.280 58.200 -0.190 0.000 0.855 139 S CB 2.434 65.478 63.200 -0.261 0.000 1.116 139 S HN 1.133 nan 8.310 nan 0.000 0.472 140 G N -0.371 108.223 108.800 -0.342 0.000 2.316 140 G HA2 0.400 4.393 3.960 0.055 0.000 0.296 140 G HA3 0.400 4.393 3.960 0.055 0.000 0.296 140 G C -1.500 173.162 174.900 -0.397 0.000 1.399 140 G CA -0.817 44.103 45.100 -0.301 0.000 0.833 140 G HN 0.635 nan 8.290 nan 0.000 0.565 141 W N 1.229 122.484 121.300 -0.076 0.000 3.067 141 W HA 0.408 5.072 4.660 0.007 0.000 0.417 141 W C 0.978 177.534 176.519 0.061 0.000 1.029 141 W CA -0.085 57.171 57.345 -0.147 0.000 1.992 141 W CB 0.848 29.979 29.460 -0.548 0.000 1.122 141 W HN 0.794 nan 8.180 nan 0.000 0.681 142 G N 1.020 110.015 108.800 0.327 0.000 2.563 142 G HA2 -0.014 3.979 3.960 0.055 0.000 0.283 142 G HA3 -0.014 3.979 3.960 0.055 0.000 0.283 142 G C -0.047 174.992 174.900 0.232 0.000 1.309 142 G CA -0.486 44.864 45.100 0.417 0.000 1.022 142 G HN -0.075 nan 8.290 nan 0.000 0.501 143 N N -0.667 118.049 118.700 0.026 0.000 2.356 143 N HA 0.003 4.776 4.740 0.055 0.000 0.252 143 N C 1.446 176.896 175.510 -0.101 0.000 1.241 143 N CA 0.805 53.684 53.050 -0.285 0.000 0.861 143 N CB 0.900 39.203 38.487 -0.307 0.000 1.075 143 N HN 0.457 nan 8.380 nan 0.000 0.461 144 T N -1.335 113.154 114.554 -0.108 0.000 3.069 144 T HA 0.328 4.712 4.350 0.055 0.000 0.252 144 T C 0.605 175.277 174.700 -0.047 0.000 1.053 144 T CA 0.078 62.149 62.100 -0.049 0.000 0.964 144 T CB -0.165 68.686 68.868 -0.028 0.000 1.005 144 T HN 0.571 nan 8.240 nan 0.000 0.532 145 K N 0.584 120.943 120.400 -0.069 0.000 2.328 145 K HA 0.799 5.152 4.320 0.055 0.000 0.246 145 K C 0.984 177.562 176.600 -0.038 0.000 0.955 145 K CA -0.297 55.962 56.287 -0.047 0.000 0.817 145 K CB 1.188 33.657 32.500 -0.051 0.000 1.208 145 K HN 0.087 nan 8.250 nan 0.000 0.432 146 S N 0.010 115.700 115.700 -0.017 0.000 2.317 146 S HA 0.158 4.662 4.470 0.055 0.000 0.212 146 S C 1.573 176.169 174.600 -0.006 0.000 1.030 146 S CA 1.090 59.288 58.200 -0.004 0.000 0.970 146 S CB -0.127 63.078 63.200 0.007 0.000 0.928 146 S HN 1.246 nan 8.310 nan 0.000 0.451 147 S N 1.002 116.699 115.700 -0.005 0.000 2.464 147 S HA 0.618 5.121 4.470 0.055 0.000 0.313 147 S C 0.333 174.925 174.600 -0.012 0.000 1.078 147 S CA -0.161 58.037 58.200 -0.004 0.000 1.096 147 S CB -0.549 62.652 63.200 0.002 0.000 1.032 147 S HN 1.056 nan 8.310 nan 0.000 0.498 148 G N 0.369 109.158 108.800 -0.019 0.000 2.453 148 G HA2 0.540 4.533 3.960 0.055 0.000 0.665 148 G HA3 0.540 4.533 3.960 0.055 0.000 0.665 148 G C -0.443 174.421 174.900 -0.061 0.000 1.411 148 G CA -0.255 44.830 45.100 -0.026 0.000 0.889 148 G HN 1.333 nan 8.290 nan 0.000 0.651 149 T N -0.781 113.734 114.554 -0.065 0.000 2.781 149 T HA 0.807 5.190 4.350 0.055 0.000 0.305 149 T C 0.352 174.953 174.700 -0.164 0.000 1.001 149 T CA 0.548 62.555 62.100 -0.155 0.000 0.950 149 T CB 0.834 69.662 68.868 -0.066 0.000 0.955 149 T HN 1.893 nan 8.240 nan 0.000 0.471 150 S N 3.426 118.985 115.700 -0.235 0.000 2.669 150 S HA 0.644 5.147 4.470 0.055 0.000 0.315 150 S C -1.229 173.267 174.600 -0.174 0.000 1.106 150 S CA -0.510 57.614 58.200 -0.126 0.000 1.107 150 S CB -0.044 63.124 63.200 -0.053 0.000 0.990 150 S HN 0.465 nan 8.310 nan 0.000 0.471 151 Y N 4.803 125.139 120.300 0.059 0.000 2.323 151 Y HA 0.516 5.091 4.550 0.042 0.000 0.331 151 Y C -1.547 174.395 175.900 0.071 0.000 1.092 151 Y CA -1.695 56.451 58.100 0.076 0.000 1.150 151 Y CB 0.888 39.403 38.460 0.091 0.000 1.200 151 Y HN 0.540 nan 8.280 nan 0.000 0.472 152 P HA 0.208 nan 4.420 nan 0.000 0.282 152 P C -0.430 176.994 177.300 0.207 0.000 1.259 152 P CA -0.369 62.839 63.100 0.179 0.000 0.826 152 P CB 1.745 33.527 31.700 0.137 0.000 1.064 153 D N -0.485 120.010 120.400 0.159 0.000 2.162 153 D HA -0.005 4.668 4.640 0.055 0.000 0.205 153 D C 0.866 177.308 176.300 0.236 0.000 0.964 153 D CA 1.151 55.233 54.000 0.136 0.000 0.847 153 D CB 0.130 40.984 40.800 0.090 0.000 0.988 153 D HN 0.284 nan 8.370 nan 0.000 0.480 154 V N -0.666 119.391 119.914 0.239 0.000 2.975 154 V HA 0.452 4.605 4.120 0.055 0.000 0.318 154 V C -0.062 176.097 176.094 0.107 0.000 1.077 154 V CA -1.266 61.183 62.300 0.249 0.000 1.000 154 V CB 1.885 33.776 31.823 0.113 0.000 1.066 154 V HN -0.118 nan 8.190 nan 0.000 0.452 155 L N 3.159 124.334 121.223 -0.080 0.000 2.410 155 L HA 0.439 4.812 4.340 0.055 0.000 0.273 155 L C 0.150 176.777 176.870 -0.404 0.000 1.152 155 L CA 0.541 54.997 54.840 -0.639 0.000 0.855 155 L CB 0.001 41.648 42.059 -0.688 0.000 1.129 155 L HN 0.734 nan 8.230 nan 0.000 0.463 156 K N 4.114 124.249 120.400 -0.442 0.000 2.156 156 K HA 0.525 4.878 4.320 0.055 0.000 0.254 156 K C -1.084 175.268 176.600 -0.413 0.000 0.950 156 K CA -0.409 55.672 56.287 -0.342 0.000 0.849 156 K CB 1.680 34.048 32.500 -0.219 0.000 1.100 156 K HN 0.582 nan 8.250 nan 0.000 0.434 157 c N 1.928 120.197 118.600 -0.552 0.000 2.634 157 c HA 0.671 5.274 4.570 0.055 0.000 0.313 157 c C -0.959 172.768 174.090 -0.604 0.000 1.198 157 c CA -0.816 55.116 56.329 -0.663 0.000 1.605 157 c CB 1.180 43.092 42.510 -0.996 0.000 2.196 157 c HN 0.760 nan 8.230 nan 0.000 0.486 158 L N 3.303 124.369 121.223 -0.263 0.000 2.470 158 L HA 0.514 4.887 4.340 0.055 0.000 0.268 158 L C -0.946 175.978 176.870 0.090 0.000 0.964 158 L CA -0.155 54.669 54.840 -0.027 0.000 0.839 158 L CB 1.197 43.269 42.059 0.021 0.000 1.276 158 L HN 0.542 nan 8.230 nan 0.000 0.403 159 K N 4.239 124.765 120.400 0.210 0.000 2.258 159 K HA 0.810 5.163 4.320 0.055 0.000 0.284 159 K C -0.842 175.894 176.600 0.228 0.000 1.051 159 K CA -0.322 56.079 56.287 0.191 0.000 0.923 159 K CB 1.604 34.224 32.500 0.201 0.000 1.046 159 K HN 0.732 nan 8.250 nan 0.000 0.474 160 A N 4.753 127.633 122.820 0.101 0.000 2.520 160 A HA 0.585 4.938 4.320 0.055 0.000 0.298 160 A C -2.792 174.717 177.584 -0.124 0.000 1.051 160 A CA -1.436 50.586 52.037 -0.025 0.000 0.690 160 A CB 1.857 20.858 19.000 0.001 0.000 1.281 160 A HN 0.384 nan 8.150 nan 0.000 0.402 161 P HA 0.524 nan 4.420 nan 0.000 0.284 161 P C -0.608 176.618 177.300 -0.123 0.000 1.258 161 P CA -0.395 62.612 63.100 -0.155 0.000 0.824 161 P CB 0.926 32.526 31.700 -0.166 0.000 1.038 162 I N 2.106 122.621 120.570 -0.091 0.000 2.496 162 I HA 0.109 4.312 4.170 0.055 0.000 0.285 162 I C 0.923 177.021 176.117 -0.033 0.000 1.080 162 I CA -0.296 60.974 61.300 -0.050 0.000 1.404 162 I CB 0.075 37.964 38.000 -0.186 0.000 1.403 162 I HN 0.100 nan 8.210 nan 0.000 0.539 163 L N 5.181 126.422 121.223 0.031 0.000 2.439 163 L HA 0.307 4.680 4.340 0.055 0.000 0.259 163 L C 0.802 177.688 176.870 0.026 0.000 1.129 163 L CA -0.572 54.278 54.840 0.017 0.000 0.803 163 L CB 1.170 43.251 42.059 0.038 0.000 1.161 163 L HN 0.684 nan 8.230 nan 0.000 0.462 164 S N -0.858 114.850 115.700 0.013 0.000 2.584 164 S HA 0.111 4.614 4.470 0.055 0.000 0.270 164 S C 0.855 175.479 174.600 0.040 0.000 1.346 164 S CA 0.007 58.216 58.200 0.016 0.000 1.018 164 S CB 1.010 64.214 63.200 0.007 0.000 0.899 164 S HN 0.729 nan 8.310 nan 0.000 0.542 165 D N 1.287 121.711 120.400 0.040 0.000 2.178 165 D HA -0.097 4.576 4.640 0.055 0.000 0.201 165 D C 2.258 178.589 176.300 0.052 0.000 0.980 165 D CA 1.806 55.841 54.000 0.057 0.000 0.842 165 D CB -1.017 39.813 40.800 0.049 0.000 0.948 165 D HN 0.796 nan 8.370 nan 0.000 0.472 166 S N -0.471 115.250 115.700 0.035 0.000 2.368 166 S HA -0.103 4.400 4.470 0.055 0.000 0.224 166 S C 2.255 176.872 174.600 0.029 0.000 1.029 166 S CA 1.675 59.893 58.200 0.029 0.000 0.988 166 S CB -0.127 63.084 63.200 0.019 0.000 0.838 166 S HN 0.383 nan 8.310 nan 0.000 0.462 167 S N 0.460 116.176 115.700 0.026 0.000 2.402 167 S HA -0.057 4.446 4.470 0.055 0.000 0.229 167 S C 2.096 176.714 174.600 0.030 0.000 1.021 167 S CA 0.845 59.056 58.200 0.019 0.000 0.974 167 S CB -0.778 62.429 63.200 0.013 0.000 0.800 167 S HN 0.749 nan 8.310 nan 0.000 0.484 168 c N 2.076 120.714 118.600 0.062 0.000 2.453 168 c HA 0.019 4.622 4.570 0.055 0.000 0.277 168 c C 2.425 176.595 174.090 0.133 0.000 1.262 168 c CA 0.867 57.261 56.329 0.108 0.000 1.718 168 c CB -0.987 41.598 42.510 0.125 0.000 2.031 168 c HN 0.520 nan 8.230 nan 0.000 0.480 169 K N 0.937 121.400 120.400 0.105 0.000 2.288 169 K HA -0.075 4.278 4.320 0.055 0.000 0.201 169 K C 2.120 178.765 176.600 0.074 0.000 1.048 169 K CA 1.587 57.939 56.287 0.109 0.000 0.956 169 K CB -0.141 32.409 32.500 0.084 0.000 0.746 169 K HN 0.722 nan 8.250 nan 0.000 0.461 170 S N 0.595 116.315 115.700 0.035 0.000 2.436 170 S HA 0.007 4.510 4.470 0.055 0.000 0.228 170 S C 2.233 176.806 174.600 -0.045 0.000 1.014 170 S CA 0.602 58.804 58.200 0.003 0.000 0.950 170 S CB 0.011 63.208 63.200 -0.005 0.000 0.784 170 S HN 0.252 nan 8.310 nan 0.000 0.504 171 A N 0.538 123.301 122.820 -0.095 0.000 1.898 171 A HA 0.179 4.532 4.320 0.055 0.000 0.216 171 A C 0.633 177.956 177.584 -0.436 0.000 1.181 171 A CA 0.731 52.578 52.037 -0.317 0.000 0.620 171 A CB -0.507 18.240 19.000 -0.422 0.000 0.819 171 A HN 0.636 nan 8.150 nan 0.000 0.442 172 Y N -0.106 120.233 120.300 0.064 0.000 2.470 172 Y HA 0.292 4.875 4.550 0.055 0.000 0.352 172 Y C -2.624 173.339 175.900 0.105 0.000 0.967 172 Y CA -3.317 54.852 58.100 0.116 0.000 1.121 172 Y CB 0.431 39.008 38.460 0.194 0.000 1.149 172 Y HN 0.148 nan 8.280 nan 0.000 0.641 173 P HA 0.064 nan 4.420 nan 0.000 0.264 173 P C 1.115 178.486 177.300 0.117 0.000 1.193 173 P CA 1.478 64.647 63.100 0.115 0.000 0.763 173 P CB 1.186 32.925 31.700 0.066 0.000 0.810 174 G N 3.348 112.207 108.800 0.098 0.000 2.189 174 G HA2 -0.329 3.664 3.960 0.055 0.000 0.267 174 G HA3 -0.329 3.664 3.960 0.055 0.000 0.267 174 G C 0.789 175.740 174.900 0.085 0.000 0.975 174 G CA 0.342 45.487 45.100 0.075 0.000 0.644 174 G HN 0.592 nan 8.290 nan 0.000 0.537 175 Q N -0.679 119.210 119.800 0.147 0.000 2.247 175 Q HA 0.344 4.717 4.340 0.055 0.000 0.211 175 Q C 0.503 176.628 176.000 0.209 0.000 0.861 175 Q CA -0.030 55.857 55.803 0.140 0.000 0.949 175 Q CB 0.881 29.740 28.738 0.202 0.000 1.115 175 Q HN 0.502 nan 8.270 nan 0.000 0.507 176 I N 2.477 123.170 120.570 0.204 0.000 2.312 176 I HA 0.159 4.362 4.170 0.055 0.000 0.290 176 I C 0.766 176.962 176.117 0.131 0.000 1.008 176 I CA -0.027 61.390 61.300 0.195 0.000 1.226 176 I CB 0.900 39.007 38.000 0.178 0.000 1.371 176 I HN 0.024 nan 8.210 nan 0.000 0.468 177 T N 1.378 116.008 114.554 0.127 0.000 2.897 177 T HA 0.244 4.627 4.350 0.055 0.000 0.278 177 T C 1.277 176.030 174.700 0.088 0.000 0.981 177 T CA -0.273 61.879 62.100 0.088 0.000 0.973 177 T CB 1.289 70.200 68.868 0.071 0.000 1.092 177 T HN 0.577 nan 8.240 nan 0.000 0.543 178 S N 0.297 116.032 115.700 0.060 0.000 2.469 178 S HA -0.091 4.412 4.470 0.055 0.000 0.238 178 S C 1.119 175.758 174.600 0.066 0.000 0.998 178 S CA 0.370 58.601 58.200 0.052 0.000 0.957 178 S CB -0.669 62.541 63.200 0.017 0.000 0.764 178 S HN 0.695 nan 8.310 nan 0.000 0.514 179 N N 0.980 119.730 118.700 0.083 0.000 2.314 179 N HA 0.354 5.127 4.740 0.055 0.000 0.200 179 N C -0.358 175.272 175.510 0.199 0.000 1.135 179 N CA 0.301 53.433 53.050 0.137 0.000 0.835 179 N CB 0.092 38.678 38.487 0.166 0.000 0.989 179 N HN 0.551 nan 8.380 nan 0.000 0.478 180 M N 0.161 119.865 119.600 0.174 0.000 2.572 180 M HA 0.462 4.975 4.480 0.055 0.000 0.299 180 M C -1.164 175.261 176.300 0.208 0.000 1.205 180 M CA -1.028 54.352 55.300 0.134 0.000 0.876 180 M CB 2.489 35.152 32.600 0.106 0.000 1.728 180 M HN -0.052 nan 8.290 nan 0.000 0.458 181 F N -0.989 119.002 119.950 0.069 0.000 2.643 181 F HA 0.855 5.415 4.527 0.055 0.000 0.314 181 F C -1.400 174.443 175.800 0.072 0.000 1.096 181 F CA -1.254 56.782 58.000 0.061 0.000 0.953 181 F CB 0.832 39.867 39.000 0.059 0.000 1.345 181 F HN 0.472 nan 8.300 nan 0.000 0.468 182 c N 2.002 120.767 118.600 0.275 0.000 2.366 182 c HA 0.919 5.522 4.570 0.055 0.000 0.345 182 c C 0.051 174.349 174.090 0.347 0.000 1.209 182 c CA -0.193 56.251 56.329 0.192 0.000 2.050 182 c CB 0.475 43.063 42.510 0.129 0.000 2.359 182 c HN 1.032 nan 8.230 nan 0.000 0.527 183 A N 2.328 125.333 122.820 0.308 0.000 2.530 183 A HA 0.632 4.985 4.320 0.055 0.000 0.279 183 A C -1.464 176.181 177.584 0.102 0.000 1.109 183 A CA -0.361 51.775 52.037 0.165 0.000 0.763 183 A CB 0.267 19.303 19.000 0.061 0.000 1.257 183 A HN 0.800 nan 8.150 nan 0.000 0.424 184 Y N 3.116 123.450 120.300 0.056 0.000 2.404 184 Y HA 0.309 4.892 4.550 0.054 0.000 0.344 184 Y C 1.239 177.156 175.900 0.028 0.000 0.970 184 Y CA -0.453 57.670 58.100 0.038 0.000 1.180 184 Y CB 1.116 39.597 38.460 0.035 0.000 1.138 184 Y HN 0.648 nan 8.280 nan 0.000 0.510 185 L N 2.315 123.613 121.223 0.125 0.000 2.275 185 L HA -0.139 4.234 4.340 0.055 0.000 0.215 185 L C 2.209 179.122 176.870 0.073 0.000 1.119 185 L CA 0.926 55.808 54.840 0.070 0.000 0.790 185 L CB -0.134 41.945 42.059 0.033 0.000 0.919 185 L HN 0.719 nan 8.230 nan 0.000 0.443 186 E N 1.235 121.496 120.200 0.102 0.000 2.482 186 E HA 0.005 4.388 4.350 0.055 0.000 0.196 186 E C 0.752 177.386 176.600 0.057 0.000 1.047 186 E CA 0.733 57.173 56.400 0.068 0.000 0.869 186 E CB 0.011 29.750 29.700 0.065 0.000 0.836 186 E HN 0.290 nan 8.360 nan 0.000 0.520 187 G N 1.784 110.635 108.800 0.084 0.000 3.439 187 G HA2 -0.215 3.778 3.960 0.055 0.000 0.684 187 G HA3 -0.215 3.778 3.960 0.055 0.000 0.684 187 G C -0.763 174.153 174.900 0.028 0.000 1.005 187 G CA -0.128 45.009 45.100 0.062 0.000 0.837 187 G HN 0.239 nan 8.290 nan 0.000 0.470 188 K N 0.446 120.842 120.400 -0.006 0.000 6.703 188 K HA 0.029 4.382 4.320 0.055 0.000 0.800 188 K C -0.581 176.115 176.600 0.159 0.000 2.378 188 K CA 1.242 57.537 56.287 0.013 0.000 1.724 188 K CB -0.281 32.105 32.500 -0.190 0.000 2.267 188 K HN 1.114 nan 8.250 nan 0.000 0.261 189 D N 0.178 120.654 120.400 0.127 0.000 2.710 189 D HA 0.304 4.977 4.640 0.055 0.000 0.276 189 D C -0.975 175.398 176.300 0.121 0.000 1.267 189 D CA 0.118 54.208 54.000 0.150 0.000 0.772 189 D CB 1.348 42.221 40.800 0.120 0.000 1.299 189 D HN 0.319 nan 8.370 nan 0.000 0.421 190 S N -0.349 115.441 115.700 0.150 0.000 2.645 190 S HA 0.737 5.240 4.470 0.055 0.000 0.266 190 S C 0.152 174.806 174.600 0.091 0.000 1.258 190 S CA -0.495 57.782 58.200 0.128 0.000 0.990 190 S CB 1.439 64.750 63.200 0.185 0.000 0.967 190 S HN 0.714 nan 8.310 nan 0.000 0.556 191 c N -0.787 117.870 118.600 0.096 0.000 3.292 191 c HA 0.749 5.352 4.570 0.055 0.000 0.369 191 c C -0.106 174.066 174.090 0.137 0.000 1.664 191 c CA 0.282 56.665 56.329 0.089 0.000 1.204 191 c CB 0.453 42.996 42.510 0.055 0.000 1.978 191 c HN 1.221 nan 8.230 nan 0.000 0.435 192 Q N 0.143 120.030 119.800 0.144 0.000 2.269 192 Q HA 0.401 4.774 4.340 0.055 0.000 0.300 192 Q C 1.211 177.415 176.000 0.340 0.000 1.070 192 Q CA 1.190 57.125 55.803 0.221 0.000 0.957 192 Q CB -0.599 28.266 28.738 0.212 0.000 1.131 192 Q HN 2.716 nan 8.270 nan 0.000 0.377 193 G N 0.960 109.966 108.800 0.344 0.000 2.232 193 G HA2 -0.199 3.794 3.960 0.055 0.000 0.226 193 G HA3 -0.199 3.794 3.960 0.055 0.000 0.226 193 G C 0.692 175.846 174.900 0.423 0.000 0.996 193 G CA 0.534 45.891 45.100 0.427 0.000 0.626 193 G HN 0.687 nan 8.290 nan 0.000 0.509 194 D N 0.946 121.526 120.400 0.300 0.000 2.333 194 D HA 0.203 4.876 4.640 0.055 0.000 0.208 194 D C 1.380 177.797 176.300 0.194 0.000 0.984 194 D CA 0.657 54.799 54.000 0.236 0.000 0.873 194 D CB 0.122 41.027 40.800 0.174 0.000 0.935 194 D HN 0.329 nan 8.370 nan 0.000 0.521 195 S N -0.457 115.362 115.700 0.198 0.000 2.573 195 S HA 0.243 4.746 4.470 0.055 0.000 0.297 195 S C 1.536 176.163 174.600 0.046 0.000 1.280 195 S CA 0.977 59.282 58.200 0.175 0.000 1.061 195 S CB 0.671 64.049 63.200 0.297 0.000 0.812 195 S HN 0.494 nan 8.310 nan 0.000 0.500 196 G N 2.360 111.167 108.800 0.012 0.000 2.205 196 G HA2 -0.202 3.791 3.960 0.055 0.000 0.261 196 G HA3 -0.202 3.791 3.960 0.055 0.000 0.261 196 G C 0.440 175.371 174.900 0.051 0.000 0.980 196 G CA 0.059 45.146 45.100 -0.022 0.000 0.632 196 G HN 1.126 nan 8.290 nan 0.000 0.533 197 G N 0.481 109.339 108.800 0.097 0.000 2.616 197 G HA2 0.609 4.602 3.960 0.055 0.000 0.268 197 G HA3 0.609 4.602 3.960 0.055 0.000 0.268 197 G C -2.015 172.962 174.900 0.128 0.000 1.213 197 G CA -0.337 44.834 45.100 0.118 0.000 0.926 197 G HN 0.319 nan 8.290 nan 0.000 0.523 198 P HA 0.328 nan 4.420 nan 0.000 0.284 198 P C -0.750 176.607 177.300 0.095 0.000 1.253 198 P CA -0.444 62.740 63.100 0.140 0.000 0.800 198 P CB 1.813 33.668 31.700 0.258 0.000 0.961 199 V N 3.848 123.795 119.914 0.055 0.000 2.349 199 V HA 0.248 4.401 4.120 0.055 0.000 0.284 199 V C 0.171 176.272 176.094 0.012 0.000 1.014 199 V CA -0.624 61.675 62.300 -0.002 0.000 0.826 199 V CB 1.673 33.453 31.823 -0.071 0.000 1.009 199 V HN 0.268 nan 8.190 nan 0.000 0.431 200 V N 4.159 124.073 119.914 -0.000 0.000 2.448 200 V HA 0.550 4.703 4.120 0.055 0.000 0.295 200 V C -0.316 175.761 176.094 -0.029 0.000 1.025 200 V CA -0.303 61.972 62.300 -0.042 0.000 0.859 200 V CB 1.848 33.619 31.823 -0.087 0.000 0.988 200 V HN 0.990 nan 8.190 nan 0.000 0.431 201 c N 3.091 121.661 118.600 -0.049 0.000 2.481 201 c HA 0.743 5.346 4.570 0.055 0.000 0.324 201 c C 0.986 175.048 174.090 -0.048 0.000 1.170 201 c CA -0.404 55.896 56.329 -0.048 0.000 1.361 201 c CB 0.448 42.913 42.510 -0.075 0.000 1.977 201 c HN 1.321 nan 8.230 nan 0.000 0.459 202 S N 1.092 116.773 115.700 -0.032 0.000 3.491 202 S HA 0.200 4.703 4.470 0.055 0.000 0.371 202 S C 1.447 176.029 174.600 -0.031 0.000 0.980 202 S CA 1.445 59.629 58.200 -0.026 0.000 1.204 202 S CB -1.536 61.645 63.200 -0.031 0.000 0.915 202 S HN 2.936 nan 8.310 nan 0.000 0.482 203 G N -0.882 107.898 108.800 -0.033 0.000 2.166 203 G HA2 -0.250 3.743 3.960 0.055 0.000 0.260 203 G HA3 -0.250 3.743 3.960 0.055 0.000 0.260 203 G C 0.139 174.990 174.900 -0.082 0.000 0.986 203 G CA 1.154 46.225 45.100 -0.048 0.000 0.683 203 G HN 1.090 nan 8.290 nan 0.000 0.527 210 Q N 2.384 122.206 119.800 0.035 0.000 2.378 210 Q HA 0.516 4.889 4.340 0.055 0.000 0.229 210 Q C 0.525 176.686 176.000 0.269 0.000 0.882 210 Q CA 0.795 56.646 55.803 0.079 0.000 0.936 210 Q CB 1.919 30.634 28.738 -0.039 0.000 1.092 210 Q HN 0.774 nan 8.270 nan 0.000 0.535 211 G N 0.215 109.172 108.800 0.262 0.000 2.672 211 G HA2 0.674 4.667 3.960 0.055 0.000 0.292 211 G HA3 0.674 4.667 3.960 0.055 0.000 0.292 211 G C -1.340 173.660 174.900 0.168 0.000 1.375 211 G CA -0.556 44.729 45.100 0.309 0.000 0.890 211 G HN 0.013 nan 8.290 nan 0.000 0.476 212 I N 0.742 121.407 120.570 0.159 0.000 2.436 212 I HA 0.253 4.456 4.170 0.055 0.000 0.289 212 I C 0.019 176.266 176.117 0.217 0.000 1.010 212 I CA -1.087 60.300 61.300 0.146 0.000 1.098 212 I CB 2.355 40.402 38.000 0.078 0.000 1.266 212 I HN 0.136 nan 8.210 nan 0.000 0.434 213 V N 5.175 125.242 119.914 0.255 0.000 2.475 213 V HA -0.042 4.111 4.120 0.055 0.000 0.292 213 V C 0.857 177.005 176.094 0.090 0.000 1.003 213 V CA 0.807 63.231 62.300 0.207 0.000 1.120 213 V CB 0.594 32.546 31.823 0.215 0.000 0.937 213 V HN 0.989 nan 8.190 nan 0.000 0.476 214 S N 5.272 120.922 115.700 -0.082 0.000 3.334 214 S HA 0.345 4.848 4.470 0.055 0.000 0.224 214 S C 0.071 174.764 174.600 0.154 0.000 0.959 214 S CA 0.005 58.297 58.200 0.153 0.000 0.815 214 S CB 0.537 63.807 63.200 0.116 0.000 0.861 214 S HN 0.866 nan 8.310 nan 0.000 0.596 215 W N 0.034 121.166 121.300 -0.279 0.000 2.940 215 W HA 0.671 5.363 4.660 0.054 0.000 0.394 215 W C -0.252 176.081 176.519 -0.310 0.000 1.155 215 W CA -0.438 56.743 57.345 -0.272 0.000 1.165 215 W CB 0.303 29.602 29.460 -0.268 0.000 1.492 215 W HN 0.605 nan 8.180 nan 0.000 0.593 216 G N 0.071 108.924 108.800 0.089 0.000 2.340 216 G HA2 0.413 4.406 3.960 0.055 0.000 0.299 216 G HA3 0.413 4.406 3.960 0.055 0.000 0.299 216 G C -2.044 172.979 174.900 0.205 0.000 1.291 216 G CA -0.134 44.922 45.100 -0.074 0.000 0.841 216 G HN 0.673 nan 8.290 nan 0.000 0.500 220 c N 0.811 119.444 118.600 0.056 0.000 3.359 220 c HA 0.814 5.417 4.570 0.055 0.000 0.194 220 c C -0.556 173.564 174.090 0.050 0.000 1.659 220 c CA -0.730 55.631 56.329 0.053 0.000 1.338 220 c CB -0.724 41.812 42.510 0.042 0.000 2.109 220 c HN 0.621 nan 8.230 nan 0.000 0.518 221 Q N -0.099 119.733 119.800 0.053 0.000 2.896 221 Q HA 0.293 4.666 4.340 0.055 0.000 0.241 221 Q C -0.599 175.423 176.000 0.037 0.000 0.999 221 Q CA -0.263 55.565 55.803 0.041 0.000 0.912 221 Q CB 0.562 29.326 28.738 0.042 0.000 2.012 221 Q HN 0.535 nan 8.270 nan 0.000 0.489 222 K N 0.684 121.099 120.400 0.025 0.000 2.489 222 K HA 0.259 4.612 4.320 0.055 0.000 0.278 222 K C 0.544 177.143 176.600 -0.003 0.000 1.000 222 K CA 0.944 57.242 56.287 0.018 0.000 1.012 222 K CB -0.662 31.845 32.500 0.012 0.000 0.903 222 K HN 0.760 nan 8.250 nan 0.000 0.485 223 N N -0.552 118.142 118.700 -0.009 0.000 2.778 223 N HA -0.157 4.616 4.740 0.055 0.000 0.249 223 N C -0.703 174.738 175.510 -0.115 0.000 1.069 223 N CA 1.394 54.412 53.050 -0.053 0.000 0.831 223 N CB -0.427 38.023 38.487 -0.062 0.000 1.142 223 N HN 0.653 nan 8.380 nan 0.000 0.573 224 K N 0.249 120.614 120.400 -0.059 0.000 2.679 224 K HA 0.283 4.636 4.320 0.055 0.000 0.188 224 K C -2.558 174.091 176.600 0.082 0.000 1.055 224 K CA -1.224 55.028 56.287 -0.059 0.000 1.006 224 K CB 1.596 34.112 32.500 0.027 0.000 1.317 224 K HN 0.128 nan 8.250 nan 0.000 0.584 225 P HA 0.074 nan 4.420 nan 0.000 0.274 225 P C 0.419 177.773 177.300 0.090 0.000 1.256 225 P CA -0.201 62.967 63.100 0.114 0.000 0.795 225 P CB 0.756 32.513 31.700 0.095 0.000 1.038 226 G N -0.371 108.451 108.800 0.036 0.000 2.483 226 G HA2 0.419 4.412 3.960 0.055 0.000 0.248 226 G HA3 0.419 4.412 3.960 0.055 0.000 0.248 226 G C -0.596 173.997 174.900 -0.512 0.000 1.248 226 G CA -0.347 44.612 45.100 -0.235 0.000 0.838 226 G HN 0.335 nan 8.290 nan 0.000 0.566 227 V N 1.656 120.920 119.914 -1.083 0.000 2.513 227 V HA 0.509 4.662 4.120 0.055 0.000 0.299 227 V C -0.997 174.279 176.094 -1.363 0.000 1.035 227 V CA -0.663 60.919 62.300 -1.197 0.000 0.889 227 V CB 1.108 31.835 31.823 -1.828 0.000 0.988 227 V HN 0.652 nan 8.190 nan 0.000 0.440 228 Y N 0.489 120.367 120.300 -0.704 0.000 2.477 228 Y HA 0.466 5.048 4.550 0.053 0.000 0.347 228 Y C 0.714 176.297 175.900 -0.528 0.000 0.981 228 Y CA -0.881 56.811 58.100 -0.680 0.000 1.033 228 Y CB 1.963 39.753 38.460 -1.116 0.000 1.245 228 Y HN 0.547 nan 8.280 nan 0.000 0.455 229 T N 2.762 117.266 114.554 -0.084 0.000 2.853 229 T HA 0.033 4.416 4.350 0.055 0.000 0.298 229 T C 0.045 174.859 174.700 0.190 0.000 0.978 229 T CA -0.323 61.809 62.100 0.053 0.000 1.152 229 T CB 0.114 69.000 68.868 0.030 0.000 0.914 229 T HN 0.392 nan 8.240 nan 0.000 0.539 230 K N 3.838 124.443 120.400 0.341 0.000 2.220 230 K HA 0.224 4.577 4.320 0.055 0.000 0.283 230 K C 0.924 177.775 176.600 0.419 0.000 1.098 230 K CA -0.327 56.250 56.287 0.483 0.000 0.928 230 K CB -0.051 32.694 32.500 0.408 0.000 1.214 230 K HN 0.379 nan 8.250 nan 0.000 0.442 231 V N 3.568 123.702 119.914 0.367 0.000 2.626 231 V HA -0.286 3.867 4.120 0.055 0.000 0.252 231 V C 2.188 178.451 176.094 0.281 0.000 1.067 231 V CA 1.649 64.154 62.300 0.341 0.000 1.081 231 V CB -0.766 31.189 31.823 0.220 0.000 0.686 231 V HN 1.015 nan 8.190 nan 0.000 0.468 232 c N 0.101 118.802 118.600 0.169 0.000 2.419 232 c HA -0.067 4.536 4.570 0.055 0.000 0.283 232 c C 2.192 176.309 174.090 0.044 0.000 1.373 232 c CA 0.467 56.847 56.329 0.086 0.000 1.781 232 c CB -1.655 40.872 42.510 0.029 0.000 1.886 232 c HN 0.552 nan 8.230 nan 0.000 0.520 233 N N -0.022 118.674 118.700 -0.007 0.000 2.515 233 N HA 0.049 4.822 4.740 0.055 0.000 0.185 233 N C 0.545 175.808 175.510 -0.411 0.000 1.109 233 N CA 0.890 53.789 53.050 -0.252 0.000 0.903 233 N CB -0.333 37.882 38.487 -0.454 0.000 0.969 233 N HN 0.780 nan 8.380 nan 0.000 0.450 234 Y N -1.487 118.876 120.300 0.105 0.000 2.588 234 Y HA 0.261 4.845 4.550 0.056 0.000 0.247 234 Y C 1.692 177.732 175.900 0.234 0.000 1.157 234 Y CA -0.255 57.959 58.100 0.191 0.000 1.215 234 Y CB 0.337 38.920 38.460 0.205 0.000 1.245 234 Y HN -0.203 nan 8.280 nan 0.000 0.534 235 V N -0.821 119.233 119.914 0.233 0.000 2.343 235 V HA -0.274 3.879 4.120 0.055 0.000 0.247 235 V C 2.064 178.239 176.094 0.134 0.000 1.051 235 V CA 2.470 64.867 62.300 0.163 0.000 1.036 235 V CB -0.544 31.332 31.823 0.088 0.000 0.654 235 V HN 0.350 nan 8.190 nan 0.000 0.451 236 S N -1.562 114.217 115.700 0.133 0.000 2.383 236 S HA -0.222 4.281 4.470 0.055 0.000 0.227 236 S C 1.490 176.169 174.600 0.132 0.000 1.026 236 S CA 1.528 59.785 58.200 0.096 0.000 0.981 236 S CB -0.429 62.820 63.200 0.081 0.000 0.818 236 S HN 0.790 nan 8.310 nan 0.000 0.472 237 W N 2.317 123.655 121.300 0.064 0.000 2.358 237 W HA -0.069 4.623 4.660 0.054 0.000 0.303 237 W C 1.614 178.149 176.519 0.027 0.000 1.208 237 W CA 1.011 58.404 57.345 0.079 0.000 1.274 237 W CB -0.456 29.135 29.460 0.219 0.000 1.138 237 W HN 0.194 nan 8.180 nan 0.000 0.515 238 I N 1.233 121.866 120.570 0.105 0.000 2.179 238 I HA -0.313 3.890 4.170 0.055 0.000 0.242 238 I C 2.746 178.653 176.117 -0.350 0.000 1.088 238 I CA 2.246 63.421 61.300 -0.208 0.000 1.357 238 I CB -1.142 36.870 38.000 0.020 0.000 1.051 238 I HN 0.070 nan 8.210 nan 0.000 0.409 239 K N 0.414 120.702 120.400 -0.186 0.000 2.057 239 K HA -0.188 4.165 4.320 0.055 0.000 0.206 239 K C 1.893 178.342 176.600 -0.252 0.000 1.050 239 K CA 1.565 57.727 56.287 -0.207 0.000 0.935 239 K CB -1.039 31.398 32.500 -0.106 0.000 0.715 239 K HN 0.491 nan 8.250 nan 0.000 0.439 240 Q N -0.212 119.450 119.800 -0.229 0.000 2.119 240 Q HA -0.078 4.295 4.340 0.055 0.000 0.201 240 Q C 2.416 178.223 176.000 -0.320 0.000 0.972 240 Q CA 1.837 57.512 55.803 -0.213 0.000 0.847 240 Q CB -0.112 28.546 28.738 -0.134 0.000 0.903 240 Q HN 0.630 nan 8.270 nan 0.000 0.433 241 T N 1.173 115.405 114.554 -0.537 0.000 2.777 241 T HA -0.065 4.318 4.350 0.055 0.000 0.266 241 T C 1.859 176.224 174.700 -0.558 0.000 1.040 241 T CA 0.839 62.572 62.100 -0.612 0.000 1.141 241 T CB -0.102 68.135 68.868 -1.052 0.000 0.868 241 T HN 0.191 nan 8.240 nan 0.000 0.444 242 I N 1.303 121.437 120.570 -0.726 0.000 2.315 242 I HA -0.123 4.080 4.170 0.055 0.000 0.248 242 I C 2.841 178.722 176.117 -0.394 0.000 1.117 242 I CA 0.836 61.588 61.300 -0.915 0.000 1.404 242 I CB -0.383 36.939 38.000 -1.129 0.000 1.071 242 I HN 0.188 nan 8.210 nan 0.000 0.419 243 A N 0.439 123.088 122.820 -0.284 0.000 2.019 243 A HA -0.169 4.184 4.320 0.055 0.000 0.219 243 A C 2.268 179.803 177.584 -0.082 0.000 1.164 243 A CA 1.943 53.894 52.037 -0.143 0.000 0.644 243 A CB -0.504 18.422 19.000 -0.124 0.000 0.805 243 A HN 0.521 nan 8.150 nan 0.000 0.449 244 S N -1.320 114.320 115.700 -0.100 0.000 2.540 244 S HA 0.225 4.728 4.470 0.055 0.000 0.218 244 S C 0.450 175.054 174.600 0.007 0.000 0.977 244 S CA -0.612 57.560 58.200 -0.047 0.000 0.918 244 S CB -0.030 63.131 63.200 -0.064 0.000 0.806 244 S HN 0.485 nan 8.310 nan 0.000 0.496 245 N N 0.000 118.735 118.700 0.058 0.000 1.763 245 N HA 0.000 4.773 4.740 0.055 0.000 0.220 245 N CA 0.000 53.160 53.050 0.184 0.000 0.885 245 N CB 0.000 38.673 38.487 0.310 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667