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 2zft_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 0.000 176.093 176.117 -0.041 0.000 1.063 16 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 16 I CB 0.000 37.950 38.000 -0.084 0.000 1.214 17 V N 4.322 124.228 119.914 -0.013 0.000 2.427 17 V HA 0.702 4.833 4.120 0.019 0.000 0.286 17 V C 1.130 177.224 176.094 -0.000 0.000 1.034 17 V CA 0.641 62.934 62.300 -0.012 0.000 0.893 17 V CB 1.319 33.141 31.823 -0.001 0.000 0.982 17 V HN 1.139 nan 8.190 nan 0.000 0.452 18 G N 3.553 112.349 108.800 -0.007 0.000 2.136 18 G HA2 -0.138 3.833 3.960 0.019 0.000 0.242 18 G HA3 -0.138 3.833 3.960 0.019 0.000 0.242 18 G C 0.437 175.348 174.900 0.018 0.000 0.989 18 G CA 0.184 45.281 45.100 -0.005 0.000 0.682 18 G HN 1.287 nan 8.290 nan 0.000 0.522 19 G N -0.767 108.043 108.800 0.016 0.000 2.857 19 G HA2 0.903 4.875 3.960 0.019 0.000 0.217 19 G HA3 0.903 4.875 3.960 0.019 0.000 0.217 19 G C -0.392 174.566 174.900 0.096 0.000 1.357 19 G CA -0.377 44.740 45.100 0.029 0.000 1.033 19 G HN 1.322 nan 8.290 nan 0.000 0.571 20 Y N -3.140 117.140 120.300 -0.034 0.000 2.615 20 Y HA 0.678 5.225 4.550 -0.005 0.000 0.341 20 Y C -0.154 175.718 175.900 -0.046 0.000 1.089 20 Y CA -1.387 56.692 58.100 -0.034 0.000 1.049 20 Y CB 0.539 38.982 38.460 -0.028 0.000 1.296 20 Y HN 0.427 nan 8.280 nan 0.000 0.470 21 T N 1.509 116.114 114.554 0.086 0.000 2.817 21 T HA 0.062 4.423 4.350 0.019 0.000 0.295 21 T C 0.812 175.541 174.700 0.049 0.000 0.958 21 T CA -0.170 61.934 62.100 0.007 0.000 1.157 21 T CB 0.202 69.099 68.868 0.048 0.000 0.898 21 T HN 0.897 nan 8.240 nan 0.000 0.536 22 c N 2.700 121.232 118.600 -0.114 0.000 2.429 22 c HA 0.343 4.925 4.570 0.019 0.000 0.277 22 c C 1.728 175.846 174.090 0.046 0.000 1.262 22 c CA 0.411 56.705 56.329 -0.058 0.000 1.733 22 c CB -1.679 40.725 42.510 -0.176 0.000 2.010 22 c HN 1.276 nan 8.230 nan 0.000 0.483 23 G N -0.544 108.262 108.800 0.011 0.000 2.784 23 G HA2 0.385 4.356 3.960 0.019 0.000 0.686 23 G HA3 0.385 4.356 3.960 0.019 0.000 0.686 23 G C -0.454 174.448 174.900 0.003 0.000 1.156 23 G CA -0.498 44.615 45.100 0.020 0.000 0.757 23 G HN 1.063 nan 8.290 nan 0.000 0.642 24 A N 1.273 124.104 122.820 0.017 0.000 2.548 24 A HA 0.538 4.869 4.320 0.019 0.000 0.247 24 A C 1.353 178.944 177.584 0.011 0.000 1.067 24 A CA 1.190 53.241 52.037 0.024 0.000 0.757 24 A CB -0.554 18.466 19.000 0.034 0.000 0.996 24 A HN 2.206 nan 8.150 nan 0.000 0.504 25 N N 0.397 119.101 118.700 0.006 0.000 2.714 25 N HA -0.228 4.523 4.740 0.019 0.000 0.250 25 N C 0.721 176.212 175.510 -0.031 0.000 1.117 25 N CA 1.275 54.320 53.050 -0.008 0.000 0.719 25 N CB -1.665 36.828 38.487 0.011 0.000 1.081 25 N HN 0.928 nan 8.380 nan 0.000 0.557 26 T N -4.249 110.278 114.554 -0.045 0.000 3.113 26 T HA 0.203 4.564 4.350 0.019 0.000 0.256 26 T C 0.590 175.235 174.700 -0.092 0.000 1.131 26 T CA 0.376 62.452 62.100 -0.039 0.000 1.074 26 T CB 0.454 69.315 68.868 -0.012 0.000 0.944 26 T HN 0.073 nan 8.240 nan 0.000 0.516 27 V N 3.326 123.126 119.914 -0.191 0.000 2.320 27 V HA 0.301 4.433 4.120 0.019 0.000 0.257 27 V C -1.886 173.903 176.094 -0.508 0.000 0.996 27 V CA -1.536 60.502 62.300 -0.437 0.000 0.928 27 V CB 1.169 32.697 31.823 -0.491 0.000 1.169 27 V HN 0.172 nan 8.190 nan 0.000 0.475 28 P HA -0.053 nan 4.420 nan 0.000 0.241 28 P C 0.965 178.232 177.300 -0.055 0.000 1.191 28 P CA 0.685 63.716 63.100 -0.115 0.000 0.771 28 P CB 0.008 31.707 31.700 -0.002 0.000 0.929 29 Y N -1.355 118.972 120.300 0.046 0.000 2.523 29 Y HA 0.317 4.883 4.550 0.027 0.000 0.279 29 Y C 1.192 177.133 175.900 0.068 0.000 1.139 29 Y CA -0.907 57.226 58.100 0.054 0.000 1.296 29 Y CB -1.268 37.219 38.460 0.045 0.000 1.045 29 Y HN -0.155 nan 8.280 nan 0.000 0.538 30 Q N 2.865 122.525 119.800 -0.234 0.000 2.289 30 Q HA 0.364 4.716 4.340 0.019 0.000 0.273 30 Q C -0.441 175.646 176.000 0.144 0.000 1.029 30 Q CA -0.343 55.432 55.803 -0.047 0.000 0.896 30 Q CB 1.116 29.723 28.738 -0.219 0.000 1.182 30 Q HN 0.360 nan 8.270 nan 0.000 0.385 31 V N 1.317 121.361 119.914 0.216 0.000 2.919 31 V HA 0.836 4.967 4.120 0.019 0.000 0.316 31 V C -0.649 175.627 176.094 0.304 0.000 1.077 31 V CA -0.523 61.914 62.300 0.229 0.000 0.977 31 V CB 2.015 33.917 31.823 0.132 0.000 1.039 31 V HN 0.783 nan 8.190 nan 0.000 0.441 32 S N 4.029 119.814 115.700 0.141 0.000 2.451 32 S HA 0.661 5.142 4.470 0.019 0.000 0.301 32 S C -0.587 173.924 174.600 -0.149 0.000 1.116 32 S CA -0.767 57.434 58.200 0.002 0.000 1.093 32 S CB 0.627 63.619 63.200 -0.347 0.000 1.017 32 S HN 0.826 nan 8.310 nan 0.000 0.482 33 L N 5.240 126.257 121.223 -0.342 0.000 2.276 33 L HA 0.488 4.840 4.340 0.019 0.000 0.286 33 L C 0.667 177.173 176.870 -0.608 0.000 1.061 33 L CA -0.588 53.920 54.840 -0.554 0.000 0.807 33 L CB 0.773 42.274 42.059 -0.930 0.000 1.177 33 L HN 0.724 nan 8.230 nan 0.000 0.429 38 G N 0.515 109.050 108.800 -0.441 0.000 2.201 38 G HA2 -0.031 3.940 3.960 0.019 0.000 0.212 38 G HA3 -0.031 3.940 3.960 0.019 0.000 0.212 38 G C -0.242 174.634 174.900 -0.040 0.000 0.994 38 G CA 0.529 45.508 45.100 -0.201 0.000 0.644 38 G HN 1.905 nan 8.290 nan 0.000 0.508 39 Y N -2.202 118.078 120.300 -0.032 0.000 2.687 39 Y HA 0.678 5.239 4.550 0.018 0.000 0.338 39 Y C -0.429 175.496 175.900 0.042 0.000 1.189 39 Y CA -1.302 56.787 58.100 -0.019 0.000 1.097 39 Y CB 0.084 38.532 38.460 -0.020 0.000 1.342 39 Y HN 0.473 nan 8.280 nan 0.000 0.461 40 H N 2.457 121.556 119.070 0.048 0.000 2.886 40 H HA 0.338 4.906 4.556 0.021 0.000 0.329 40 H C -0.103 175.349 175.328 0.206 0.000 1.044 40 H CA 0.433 56.456 56.048 -0.042 0.000 1.456 40 H CB 0.625 30.290 29.762 -0.162 0.000 1.464 40 H HN 0.685 nan 8.280 nan 0.000 0.573 41 F N 1.012 120.700 119.950 -0.437 0.000 2.880 41 F HA 0.443 4.983 4.527 0.022 0.000 0.346 41 F C -0.634 174.929 175.800 -0.395 0.000 1.054 41 F CA -0.751 57.090 58.000 -0.266 0.000 1.151 41 F CB -0.006 38.990 39.000 -0.007 0.000 1.066 41 F HN 0.481 nan 8.300 nan 0.000 0.566 42 c N 0.705 118.630 118.600 -1.126 0.000 3.307 42 c HA 0.750 5.331 4.570 0.019 0.000 0.333 42 c C 0.660 174.535 174.090 -0.359 0.000 1.291 42 c CA -0.591 55.377 56.329 -0.601 0.000 1.273 42 c CB 1.137 43.335 42.510 -0.521 0.000 1.580 42 c HN 0.702 nan 8.230 nan 0.000 0.481 43 G N 0.165 108.965 108.800 -0.001 0.000 2.535 43 G HA2 0.784 4.755 3.960 0.019 0.000 0.303 43 G HA3 0.784 4.755 3.960 0.019 0.000 0.303 43 G C -0.189 174.739 174.900 0.048 0.000 1.237 43 G CA 0.277 45.469 45.100 0.153 0.000 0.986 43 G HN 1.458 nan 8.290 nan 0.000 0.494 44 G N -1.878 106.986 108.800 0.106 0.000 2.506 44 G HA2 0.505 4.476 3.960 0.019 0.000 0.292 44 G HA3 0.505 4.476 3.960 0.019 0.000 0.292 44 G C -1.384 173.606 174.900 0.150 0.000 1.425 44 G CA -0.334 44.822 45.100 0.094 0.000 0.788 44 G HN 0.830 nan 8.290 nan 0.000 0.490 45 S N -0.420 115.373 115.700 0.155 0.000 2.561 45 S HA 0.497 4.978 4.470 0.019 0.000 0.303 45 S C -0.656 174.048 174.600 0.174 0.000 1.110 45 S CA -0.490 57.830 58.200 0.200 0.000 1.034 45 S CB 1.594 64.895 63.200 0.169 0.000 1.010 45 S HN 0.714 nan 8.310 nan 0.000 0.482 46 L N 5.119 126.459 121.223 0.196 0.000 2.361 46 L HA 0.412 4.763 4.340 0.019 0.000 0.278 46 L C 0.581 177.539 176.870 0.146 0.000 1.113 46 L CA 0.357 55.296 54.840 0.165 0.000 0.849 46 L CB 0.126 42.279 42.059 0.157 0.000 1.155 46 L HN 0.808 nan 8.230 nan 0.000 0.452 47 I N 0.942 121.595 120.570 0.138 0.000 4.181 47 I HA 0.453 4.634 4.170 0.019 0.000 0.331 47 I C -0.119 176.060 176.117 0.103 0.000 1.312 47 I CA -0.192 61.168 61.300 0.099 0.000 1.146 47 I CB 0.015 38.060 38.000 0.074 0.000 1.074 47 I HN 0.684 nan 8.210 nan 0.000 0.402 48 N N -0.298 118.488 118.700 0.144 0.000 3.339 48 N HA 0.077 4.828 4.740 0.019 0.000 0.275 48 N C 0.441 176.029 175.510 0.130 0.000 1.514 48 N CA -0.059 53.069 53.050 0.129 0.000 0.879 48 N CB 0.480 39.047 38.487 0.134 0.000 1.557 48 N HN -0.103 nan 8.380 nan 0.000 0.524 49 S N -1.268 114.492 115.700 0.100 0.000 2.469 49 S HA -0.184 4.297 4.470 0.019 0.000 0.238 49 S C 0.531 175.154 174.600 0.038 0.000 0.998 49 S CA 1.400 59.639 58.200 0.064 0.000 0.957 49 S CB -0.616 62.611 63.200 0.046 0.000 0.764 49 S HN 0.649 nan 8.310 nan 0.000 0.514 50 Q N -1.413 118.417 119.800 0.051 0.000 2.189 50 Q HA 0.331 4.682 4.340 0.019 0.000 0.223 50 Q C -1.082 174.752 176.000 -0.277 0.000 0.828 50 Q CA -0.315 55.414 55.803 -0.123 0.000 0.967 50 Q CB 0.415 29.043 28.738 -0.184 0.000 1.139 50 Q HN 0.628 nan 8.270 nan 0.000 0.497 51 W N 0.449 121.755 121.300 0.011 0.000 3.022 51 W HA 0.573 5.243 4.660 0.017 0.000 0.335 51 W C -0.993 175.540 176.519 0.023 0.000 1.133 51 W CA -0.700 56.650 57.345 0.008 0.000 1.219 51 W CB 1.670 31.122 29.460 -0.012 0.000 1.409 51 W HN -0.324 nan 8.180 nan 0.000 0.507 52 V N 3.241 123.336 119.914 0.302 0.000 2.680 52 V HA 0.565 4.696 4.120 0.019 0.000 0.309 52 V C -0.618 175.598 176.094 0.204 0.000 1.052 52 V CA -1.077 61.343 62.300 0.201 0.000 0.908 52 V CB 1.901 33.800 31.823 0.127 0.000 1.001 52 V HN 0.294 nan 8.190 nan 0.000 0.431 53 V N 3.511 123.519 119.914 0.156 0.000 2.483 53 V HA 0.717 4.849 4.120 0.019 0.000 0.295 53 V C 0.174 176.329 176.094 0.103 0.000 1.035 53 V CA 0.113 62.495 62.300 0.136 0.000 0.896 53 V CB 1.694 33.590 31.823 0.120 0.000 0.986 53 V HN 0.944 nan 8.190 nan 0.000 0.447 54 S N 2.341 118.088 115.700 0.078 0.000 2.903 54 S HA 0.868 5.349 4.470 0.019 0.000 0.314 54 S C -0.438 174.146 174.600 -0.026 0.000 1.177 54 S CA 0.044 58.258 58.200 0.023 0.000 0.859 54 S CB 1.715 64.915 63.200 0.001 0.000 1.265 54 S HN 1.097 nan 8.310 nan 0.000 0.584 55 A N 0.631 123.385 122.820 -0.109 0.000 2.354 55 A HA 0.690 5.021 4.320 0.019 0.000 0.269 55 A C 1.181 178.619 177.584 -0.244 0.000 1.109 55 A CA 0.239 52.159 52.037 -0.194 0.000 0.800 55 A CB 0.177 18.956 19.000 -0.368 0.000 1.045 55 A HN 1.256 nan 8.150 nan 0.000 0.489 56 A N 1.106 123.725 122.820 -0.336 0.000 2.019 56 A HA -0.148 4.183 4.320 0.019 0.000 0.219 56 A C 1.733 179.074 177.584 -0.405 0.000 1.164 56 A CA 1.705 53.419 52.037 -0.537 0.000 0.644 56 A CB -0.960 17.287 19.000 -1.253 0.000 0.805 56 A HN 1.079 nan 8.150 nan 0.000 0.449 57 H N -2.262 116.679 119.070 -0.215 0.000 2.559 57 H HA -0.017 4.550 4.556 0.019 0.000 0.273 57 H C 1.323 176.715 175.328 0.107 0.000 1.000 57 H CA 1.221 57.302 56.048 0.055 0.000 1.195 57 H CB -0.564 29.288 29.762 0.150 0.000 1.368 57 H HN 0.405 nan 8.280 nan 0.000 0.592 58 c N 1.072 119.590 118.600 -0.137 0.000 2.626 58 c HA 0.070 4.651 4.570 0.019 0.000 0.266 58 c C 1.010 175.206 174.090 0.176 0.000 1.317 58 c CA -0.631 55.733 56.329 0.057 0.000 1.716 58 c CB -2.131 40.353 42.510 -0.044 0.000 1.819 58 c HN 0.603 nan 8.230 nan 0.000 0.578 59 Y N 3.964 124.280 120.300 0.028 0.000 2.610 59 Y HA 0.326 4.887 4.550 0.018 0.000 0.332 59 Y C 0.404 176.314 175.900 0.018 0.000 1.201 59 Y CA 0.635 58.756 58.100 0.034 0.000 1.465 59 Y CB 0.144 38.609 38.460 0.008 0.000 1.283 59 Y HN 0.487 nan 8.280 nan 0.000 0.563 60 K N 2.469 122.236 120.400 -1.055 0.000 2.658 60 K HA 0.523 4.854 4.320 0.019 0.000 0.293 60 K C -1.485 174.612 176.600 -0.840 0.000 1.026 60 K CA -0.688 54.934 56.287 -1.109 0.000 0.871 60 K CB 0.684 32.785 32.500 -0.664 0.000 1.524 60 K HN 0.615 nan 8.250 nan 0.000 0.400 61 S N -0.556 114.823 115.700 -0.535 0.000 2.652 61 S HA 0.591 5.072 4.470 0.019 0.000 0.270 61 S C 0.898 175.384 174.600 -0.189 0.000 1.243 61 S CA 0.105 58.169 58.200 -0.228 0.000 0.999 61 S CB 0.787 63.924 63.200 -0.104 0.000 0.973 61 S HN 1.746 nan 8.310 nan 0.000 0.544 62 G N 0.644 109.381 108.800 -0.106 0.000 2.225 62 G HA2 -0.203 3.768 3.960 0.019 0.000 0.264 62 G HA3 -0.203 3.768 3.960 0.019 0.000 0.264 62 G C -0.159 174.680 174.900 -0.101 0.000 1.060 62 G CA 0.071 45.110 45.100 -0.101 0.000 0.833 62 G HN 0.801 nan 8.290 nan 0.000 0.498 63 I N 0.039 120.575 120.570 -0.055 0.000 2.474 63 I HA 0.313 4.494 4.170 0.019 0.000 0.287 63 I C 0.673 176.777 176.117 -0.021 0.000 1.048 63 I CA -0.212 61.092 61.300 0.007 0.000 1.383 63 I CB 1.534 39.582 38.000 0.079 0.000 1.412 63 I HN 0.295 nan 8.210 nan 0.000 0.531 64 Q N 5.735 125.510 119.800 -0.041 0.000 2.322 64 Q HA 0.442 4.793 4.340 0.019 0.000 0.265 64 Q C -1.526 174.429 176.000 -0.074 0.000 0.985 64 Q CA -0.715 55.048 55.803 -0.066 0.000 0.849 64 Q CB 2.010 30.679 28.738 -0.116 0.000 1.274 64 Q HN 0.497 nan 8.270 nan 0.000 0.449 65 V N 4.861 124.754 119.914 -0.035 0.000 2.498 65 V HA 0.386 4.517 4.120 0.019 0.000 0.279 65 V C -0.014 176.096 176.094 0.026 0.000 1.048 65 V CA -0.265 62.024 62.300 -0.019 0.000 0.967 65 V CB 1.136 32.962 31.823 0.004 0.000 0.988 65 V HN 0.730 nan 8.190 nan 0.000 0.473 66 R N 5.410 125.918 120.500 0.014 0.000 2.337 66 R HA 0.613 4.964 4.340 0.019 0.000 0.319 66 R C -0.944 175.435 176.300 0.131 0.000 0.954 66 R CA -0.484 55.687 56.100 0.119 0.000 0.840 66 R CB 1.278 31.540 30.300 -0.064 0.000 1.164 66 R HN 0.597 nan 8.270 nan 0.000 0.472 70 E N 0.566 120.869 120.200 0.171 0.000 2.313 70 E HA 0.347 4.708 4.350 0.019 0.000 0.276 70 E C 0.098 176.885 176.600 0.313 0.000 1.031 70 E CA -0.114 56.407 56.400 0.202 0.000 0.857 70 E CB 2.495 32.263 29.700 0.113 0.000 1.040 70 E HN 0.243 nan 8.360 nan 0.000 0.408 71 D N 1.192 121.739 120.400 0.246 0.000 3.061 71 D HA -0.061 4.590 4.640 0.019 0.000 0.243 71 D C -0.005 176.494 176.300 0.331 0.000 1.572 71 D CA -0.104 54.069 54.000 0.287 0.000 1.269 71 D CB 0.198 41.085 40.800 0.145 0.000 1.023 71 D HN 0.258 nan 8.370 nan 0.000 0.280 72 N N 1.165 119.970 118.700 0.175 0.000 2.431 72 N HA 0.033 4.784 4.740 0.019 0.000 0.265 72 N C 1.150 176.672 175.510 0.020 0.000 1.184 72 N CA 0.013 53.140 53.050 0.128 0.000 0.943 72 N CB 0.552 39.088 38.487 0.081 0.000 1.080 72 N HN 0.424 nan 8.380 nan 0.000 0.477 73 I N 0.298 120.788 120.570 -0.134 0.000 3.444 73 I HA 0.086 4.267 4.170 0.019 0.000 0.287 73 I C 0.602 176.622 176.117 -0.162 0.000 1.302 73 I CA 0.393 61.501 61.300 -0.319 0.000 1.368 73 I CB -0.107 37.444 38.000 -0.749 0.000 1.048 73 I HN 0.218 nan 8.210 nan 0.000 0.487 74 N N 0.712 119.369 118.700 -0.072 0.000 2.205 74 N HA 0.263 5.014 4.740 0.019 0.000 0.201 74 N C -0.429 175.082 175.510 0.002 0.000 1.128 74 N CA 0.268 53.298 53.050 -0.034 0.000 0.867 74 N CB 1.635 40.111 38.487 -0.018 0.000 0.996 74 N HN 0.155 nan 8.380 nan 0.000 0.503 75 V N 1.071 120.995 119.914 0.017 0.000 2.638 75 V HA 0.341 4.472 4.120 0.019 0.000 0.306 75 V C -0.038 176.086 176.094 0.050 0.000 1.052 75 V CA -0.888 61.432 62.300 0.033 0.000 0.885 75 V CB 2.655 34.496 31.823 0.031 0.000 0.999 75 V HN -0.304 nan 8.190 nan 0.000 0.424 76 V N 4.324 124.270 119.914 0.053 0.000 2.405 76 V HA 0.224 4.355 4.120 0.019 0.000 0.264 76 V C 0.923 177.027 176.094 0.017 0.000 1.048 76 V CA 0.265 62.592 62.300 0.046 0.000 0.966 76 V CB 0.743 32.589 31.823 0.038 0.000 1.015 76 V HN 1.030 nan 8.190 nan 0.000 0.477 77 E N 3.420 123.628 120.200 0.012 0.000 2.473 77 E HA 0.284 4.645 4.350 0.019 0.000 0.204 77 E C 1.554 178.150 176.600 -0.006 0.000 0.994 77 E CA 0.632 57.038 56.400 0.010 0.000 0.945 77 E CB 0.863 30.579 29.700 0.026 0.000 0.990 77 E HN 0.998 nan 8.360 nan 0.000 0.493 78 G N 1.571 110.354 108.800 -0.028 0.000 2.205 78 G HA2 -0.196 3.775 3.960 0.019 0.000 0.180 78 G HA3 -0.196 3.775 3.960 0.019 0.000 0.180 78 G C 0.453 175.322 174.900 -0.052 0.000 1.004 78 G CA -0.050 45.024 45.100 -0.044 0.000 0.670 78 G HN 0.219 nan 8.290 nan 0.000 0.496 79 N N 0.320 118.993 118.700 -0.044 0.000 2.177 79 N HA 0.321 5.072 4.740 0.019 0.000 0.218 79 N C 0.107 175.580 175.510 -0.062 0.000 1.182 79 N CA -0.241 52.784 53.050 -0.041 0.000 0.882 79 N CB 0.663 39.145 38.487 -0.009 0.000 1.052 79 N HN 0.425 nan 8.380 nan 0.000 0.519 80 E N 1.112 121.241 120.200 -0.117 0.000 2.404 80 E HA 0.140 4.501 4.350 0.019 0.000 0.261 80 E C -0.310 176.131 176.600 -0.264 0.000 1.074 80 E CA 0.433 56.723 56.400 -0.183 0.000 0.917 80 E CB 0.577 30.051 29.700 -0.376 0.000 0.965 80 E HN 0.124 nan 8.360 nan 0.000 0.433 81 Q N 1.317 121.011 119.800 -0.176 0.000 2.292 81 Q HA 0.366 4.717 4.340 0.019 0.000 0.270 81 Q C -1.335 174.698 176.000 0.054 0.000 1.024 81 Q CA -0.600 55.120 55.803 -0.139 0.000 0.768 81 Q CB 1.169 29.883 28.738 -0.040 0.000 1.250 81 Q HN 0.349 nan 8.270 nan 0.000 0.447 82 F N 3.389 123.322 119.950 -0.028 0.000 2.404 82 F HA 0.559 5.095 4.527 0.016 0.000 0.354 82 F C 0.001 175.779 175.800 -0.036 0.000 1.122 82 F CA -1.195 56.783 58.000 -0.036 0.000 1.080 82 F CB 0.623 39.599 39.000 -0.041 0.000 1.131 82 F HN 0.320 nan 8.300 nan 0.000 0.471 83 I N 1.901 122.556 120.570 0.142 0.000 2.534 83 I HA 0.248 4.429 4.170 0.019 0.000 0.288 83 I C -0.163 175.963 176.117 0.015 0.000 1.077 83 I CA -0.580 60.752 61.300 0.053 0.000 1.051 83 I CB 2.136 40.149 38.000 0.022 0.000 1.234 83 I HN 0.336 nan 8.210 nan 0.000 0.425 84 S N 3.695 119.394 115.700 -0.002 0.000 2.576 84 S HA 0.450 4.932 4.470 0.019 0.000 0.276 84 S C 0.361 174.937 174.600 -0.041 0.000 1.339 84 S CA -0.617 57.569 58.200 -0.023 0.000 1.039 84 S CB 1.140 64.326 63.200 -0.025 0.000 0.902 84 S HN 0.680 nan 8.310 nan 0.000 0.516 85 A N 2.025 124.821 122.820 -0.041 0.000 2.440 85 A HA 0.395 4.726 4.320 0.019 0.000 0.251 85 A C 1.225 178.775 177.584 -0.057 0.000 1.089 85 A CA -0.199 51.806 52.037 -0.054 0.000 0.779 85 A CB 0.140 19.127 19.000 -0.022 0.000 1.022 85 A HN 0.914 nan 8.150 nan 0.000 0.492 86 S N 1.169 116.815 115.700 -0.091 0.000 2.483 86 S HA 0.190 4.671 4.470 0.019 0.000 0.221 86 S C 0.461 175.030 174.600 -0.052 0.000 1.030 86 S CA 0.535 58.688 58.200 -0.078 0.000 0.925 86 S CB -0.237 62.896 63.200 -0.111 0.000 0.795 86 S HN 0.918 nan 8.310 nan 0.000 0.511 87 K N 0.666 121.030 120.400 -0.059 0.000 2.568 87 K HA 0.572 4.903 4.320 0.019 0.000 0.273 87 K C -1.633 175.002 176.600 0.057 0.000 0.951 87 K CA -0.658 55.633 56.287 0.007 0.000 0.854 87 K CB 1.529 34.036 32.500 0.012 0.000 1.424 87 K HN 0.122 nan 8.250 nan 0.000 0.427 88 S N 1.547 117.325 115.700 0.129 0.000 2.557 88 S HA 0.667 5.148 4.470 0.019 0.000 0.291 88 S C -0.588 174.110 174.600 0.164 0.000 1.116 88 S CA -0.813 57.499 58.200 0.187 0.000 0.992 88 S CB 0.644 64.013 63.200 0.281 0.000 1.028 88 S HN 0.594 nan 8.310 nan 0.000 0.484 89 I N 3.094 123.783 120.570 0.199 0.000 2.476 89 I HA 0.309 4.490 4.170 0.019 0.000 0.281 89 I C -0.693 175.562 176.117 0.229 0.000 1.040 89 I CA -0.923 60.490 61.300 0.187 0.000 1.094 89 I CB 1.911 40.036 38.000 0.208 0.000 1.219 89 I HN 0.448 nan 8.210 nan 0.000 0.450 90 V N 5.153 125.128 119.914 0.101 0.000 2.686 90 V HA 0.073 4.205 4.120 0.019 0.000 0.295 90 V C 0.767 176.932 176.094 0.118 0.000 1.055 90 V CA -0.366 61.969 62.300 0.058 0.000 1.050 90 V CB 0.901 32.671 31.823 -0.089 0.000 0.984 90 V HN 0.609 nan 8.190 nan 0.000 0.482 91 H N 7.575 126.588 119.070 -0.095 0.000 3.064 91 H HA 0.000 4.567 4.556 0.018 0.000 0.329 91 H C -1.414 173.832 175.328 -0.138 0.000 1.020 91 H CA -0.782 55.040 56.048 -0.376 0.000 1.402 91 H CB 1.541 30.924 29.762 -0.631 0.000 1.379 91 H HN 0.424 nan 8.280 nan 0.000 0.594 92 P HA -0.091 nan 4.420 nan 0.000 0.218 92 P C 0.764 178.039 177.300 -0.041 0.000 1.149 92 P CA 0.917 63.904 63.100 -0.189 0.000 0.817 92 P CB 0.345 31.917 31.700 -0.213 0.000 0.785 93 S N -1.803 113.933 115.700 0.060 0.000 2.597 93 S HA 0.055 4.536 4.470 0.019 0.000 0.224 93 S C 0.386 175.103 174.600 0.195 0.000 0.955 93 S CA -0.633 57.662 58.200 0.158 0.000 0.933 93 S CB -1.080 62.239 63.200 0.197 0.000 0.788 93 S HN 0.206 nan 8.310 nan 0.000 0.488 94 Y N 3.565 123.918 120.300 0.089 0.000 2.717 94 Y HA 0.043 4.605 4.550 0.019 0.000 0.330 94 Y C 0.341 176.245 175.900 0.007 0.000 1.217 94 Y CA 0.188 58.304 58.100 0.026 0.000 1.506 94 Y CB 0.298 38.768 38.460 0.016 0.000 1.268 94 Y HN 0.086 nan 8.280 nan 0.000 0.561 95 N N 3.882 122.251 118.700 -0.552 0.000 2.479 95 N HA 0.047 4.798 4.740 0.019 0.000 0.261 95 N C 0.115 175.100 175.510 -0.874 0.000 0.979 95 N CA 0.138 52.848 53.050 -0.567 0.000 0.930 95 N CB 1.559 39.883 38.487 -0.271 0.000 1.172 95 N HN 0.820 nan 8.380 nan 0.000 0.499 96 S N 2.938 118.137 115.700 -0.836 0.000 2.515 96 S HA -0.013 4.468 4.470 0.019 0.000 0.231 96 S C 1.103 175.522 174.600 -0.300 0.000 0.987 96 S CA 0.446 58.300 58.200 -0.576 0.000 0.936 96 S CB 0.092 63.161 63.200 -0.219 0.000 0.766 96 S HN 0.506 nan 8.310 nan 0.000 0.528 97 N N 1.936 120.468 118.700 -0.281 0.000 2.290 97 N HA -0.009 4.743 4.740 0.019 0.000 0.179 97 N C 1.849 177.199 175.510 -0.267 0.000 1.016 97 N CA 1.915 54.833 53.050 -0.220 0.000 0.871 97 N CB -0.479 37.906 38.487 -0.170 0.000 0.987 97 N HN 0.793 nan 8.380 nan 0.000 0.431 98 T N -1.666 112.722 114.554 -0.277 0.000 3.022 98 T HA 0.264 4.626 4.350 0.019 0.000 0.250 98 T C 1.000 175.498 174.700 -0.336 0.000 1.060 98 T CA -0.137 61.784 62.100 -0.298 0.000 1.013 98 T CB 0.130 68.883 68.868 -0.191 0.000 0.982 98 T HN 0.141 nan 8.240 nan 0.000 0.508 99 L N 0.394 121.455 121.223 -0.270 0.000 4.001 99 L HA -0.181 4.170 4.340 0.019 0.000 0.413 99 L C 0.142 177.045 176.870 0.055 0.000 1.185 99 L CA 0.084 54.878 54.840 -0.078 0.000 0.963 99 L CB -2.356 39.636 42.059 -0.113 0.000 1.976 99 L HN 0.392 nan 8.230 nan 0.000 0.939 100 N N 2.088 120.777 118.700 -0.018 0.000 2.492 100 N HA 0.094 4.845 4.740 0.019 0.000 0.262 100 N C 0.741 176.312 175.510 0.103 0.000 1.202 100 N CA 0.592 53.673 53.050 0.052 0.000 0.926 100 N CB 0.305 38.800 38.487 0.014 0.000 1.078 100 N HN 0.247 nan 8.380 nan 0.000 0.454 101 N N 0.997 119.757 118.700 0.100 0.000 2.738 101 N HA -0.228 4.523 4.740 0.019 0.000 0.249 101 N C -1.311 174.176 175.510 -0.038 0.000 1.047 101 N CA 0.453 53.472 53.050 -0.053 0.000 0.707 101 N CB -1.036 37.378 38.487 -0.121 0.000 0.937 101 N HN 0.644 nan 8.380 nan 0.000 0.545 102 D N 1.356 121.781 120.400 0.041 0.000 2.551 102 D HA 0.446 5.097 4.640 0.019 0.000 0.223 102 D C -0.003 176.196 176.300 -0.167 0.000 1.144 102 D CA 0.039 54.064 54.000 0.040 0.000 1.025 102 D CB -0.189 40.752 40.800 0.236 0.000 1.085 102 D HN 0.505 nan 8.370 nan 0.000 0.506 103 I N 2.578 122.972 120.570 -0.294 0.000 2.775 103 I HA 0.391 4.572 4.170 0.019 0.000 0.295 103 I C -1.555 174.500 176.117 -0.102 0.000 1.287 103 I CA -0.804 60.353 61.300 -0.238 0.000 1.029 103 I CB 1.449 39.197 38.000 -0.420 0.000 1.282 103 I HN 0.218 nan 8.210 nan 0.000 0.426 104 M N 6.395 126.020 119.600 0.043 0.000 2.575 104 M HA 0.633 5.124 4.480 0.019 0.000 0.284 104 M C -2.274 174.173 176.300 0.244 0.000 1.253 104 M CA -0.842 54.567 55.300 0.182 0.000 0.861 104 M CB 2.442 35.097 32.600 0.091 0.000 1.733 104 M HN 0.453 nan 8.290 nan 0.000 0.462 105 L N 2.303 123.698 121.223 0.288 0.000 2.346 105 L HA 0.701 5.053 4.340 0.019 0.000 0.276 105 L C -1.175 175.898 176.870 0.340 0.000 1.006 105 L CA -0.682 54.326 54.840 0.281 0.000 0.817 105 L CB 2.307 44.451 42.059 0.143 0.000 1.272 105 L HN 0.680 nan 8.230 nan 0.000 0.421 106 I N 2.855 123.626 120.570 0.335 0.000 2.436 106 I HA 0.365 4.546 4.170 0.019 0.000 0.289 106 I C -0.397 175.723 176.117 0.004 0.000 1.010 106 I CA -0.610 60.797 61.300 0.179 0.000 1.098 106 I CB 2.027 40.093 38.000 0.110 0.000 1.266 106 I HN 0.489 nan 8.210 nan 0.000 0.434 107 K N 6.601 126.811 120.400 -0.318 0.000 2.159 107 K HA 0.578 4.909 4.320 0.019 0.000 0.266 107 K C -0.862 175.489 176.600 -0.415 0.000 0.975 107 K CA -0.642 55.159 56.287 -0.811 0.000 0.865 107 K CB 1.227 32.958 32.500 -1.283 0.000 1.087 107 K HN 0.543 nan 8.250 nan 0.000 0.446 108 L N 4.367 125.367 121.223 -0.372 0.000 2.397 108 L HA 0.119 4.470 4.340 0.019 0.000 0.271 108 L C 1.554 178.310 176.870 -0.190 0.000 1.148 108 L CA 0.008 54.727 54.840 -0.202 0.000 0.825 108 L CB 0.810 42.785 42.059 -0.140 0.000 1.117 108 L HN 0.769 nan 8.230 nan 0.000 0.456 109 K N 1.196 121.524 120.400 -0.120 0.000 2.147 109 K HA -0.089 4.243 4.320 0.019 0.000 0.205 109 K C 0.357 176.907 176.600 -0.083 0.000 1.049 109 K CA 0.989 57.219 56.287 -0.095 0.000 0.936 109 K CB 0.265 32.729 32.500 -0.060 0.000 0.722 109 K HN 0.760 nan 8.250 nan 0.000 0.446 110 S N -1.088 114.568 115.700 -0.073 0.000 2.549 110 S HA 0.649 5.130 4.470 0.019 0.000 0.280 110 S C -0.753 173.813 174.600 -0.057 0.000 1.109 110 S CA -1.020 57.146 58.200 -0.057 0.000 0.905 110 S CB 1.890 65.069 63.200 -0.035 0.000 1.081 110 S HN 0.190 nan 8.310 nan 0.000 0.477 111 A N 1.640 124.432 122.820 -0.046 0.000 2.546 111 A HA 0.573 4.904 4.320 0.019 0.000 0.243 111 A C 0.890 178.464 177.584 -0.017 0.000 1.063 111 A CA 0.090 52.108 52.037 -0.032 0.000 0.757 111 A CB -0.803 18.188 19.000 -0.014 0.000 0.991 111 A HN 1.713 nan 8.150 nan 0.000 0.503 112 A N 2.701 125.517 122.820 -0.007 0.000 2.483 112 A HA 0.439 4.770 4.320 0.019 0.000 0.238 112 A C 0.898 178.487 177.584 0.008 0.000 1.070 112 A CA 0.477 52.517 52.037 0.006 0.000 0.770 112 A CB 0.039 19.052 19.000 0.022 0.000 1.008 112 A HN 1.337 nan 8.150 nan 0.000 0.497 113 S N 1.923 117.625 115.700 0.004 0.000 2.405 113 S HA 0.394 4.875 4.470 0.019 0.000 0.291 113 S C -0.047 174.560 174.600 0.013 0.000 1.137 113 S CA -0.487 57.716 58.200 0.005 0.000 1.061 113 S CB -0.981 62.216 63.200 -0.005 0.000 1.001 113 S HN 0.472 nan 8.310 nan 0.000 0.507 114 L N 5.755 126.990 121.223 0.021 0.000 2.416 114 L HA 0.366 4.718 4.340 0.019 0.000 0.272 114 L C 0.435 177.319 176.870 0.024 0.000 1.161 114 L CA -0.360 54.497 54.840 0.029 0.000 0.845 114 L CB 0.159 42.240 42.059 0.036 0.000 1.119 114 L HN 0.783 nan 8.230 nan 0.000 0.464 115 N N -0.899 117.817 118.700 0.026 0.000 3.364 115 N HA 0.155 4.906 4.740 0.019 0.000 0.294 115 N C 0.294 175.820 175.510 0.027 0.000 1.562 115 N CA -0.262 52.801 53.050 0.021 0.000 0.862 115 N CB 0.551 39.045 38.487 0.012 0.000 1.691 115 N HN 0.296 nan 8.380 nan 0.000 0.572 116 S N -0.788 114.925 115.700 0.022 0.000 2.419 116 S HA -0.088 4.393 4.470 0.019 0.000 0.233 116 S C 1.098 175.713 174.600 0.026 0.000 1.016 116 S CA 0.720 58.935 58.200 0.025 0.000 0.974 116 S CB -0.410 62.802 63.200 0.019 0.000 0.786 116 S HN 0.567 nan 8.310 nan 0.000 0.492 117 R N -0.037 120.476 120.500 0.022 0.000 2.334 117 R HA 0.350 4.702 4.340 0.019 0.000 0.212 117 R C -0.756 175.560 176.300 0.027 0.000 0.897 117 R CA 0.117 56.228 56.100 0.019 0.000 1.056 117 R CB 0.846 31.155 30.300 0.015 0.000 1.046 117 R HN 0.278 nan 8.270 nan 0.000 0.513 118 V N 1.156 121.091 119.914 0.035 0.000 2.439 118 V HA 0.568 4.699 4.120 0.019 0.000 0.277 118 V C -0.811 175.321 176.094 0.063 0.000 1.008 118 V CA -0.757 61.572 62.300 0.048 0.000 0.846 118 V CB 1.324 33.171 31.823 0.039 0.000 1.031 118 V HN 0.168 nan 8.190 nan 0.000 0.441 119 A N 3.203 126.077 122.820 0.090 0.000 2.539 119 A HA 0.951 5.282 4.320 0.019 0.000 0.296 119 A C -0.113 177.565 177.584 0.156 0.000 1.073 119 A CA -0.348 51.754 52.037 0.109 0.000 0.700 119 A CB 2.100 21.167 19.000 0.111 0.000 1.296 119 A HN 0.933 nan 8.150 nan 0.000 0.405 120 S N 0.375 116.150 115.700 0.125 0.000 2.646 120 S HA 0.727 5.208 4.470 0.019 0.000 0.276 120 S C -0.335 174.320 174.600 0.091 0.000 1.222 120 S CA -0.390 57.882 58.200 0.121 0.000 1.014 120 S CB 1.138 64.389 63.200 0.086 0.000 0.991 120 S HN 1.260 nan 8.310 nan 0.000 0.533 121 I N 1.355 121.940 120.570 0.025 0.000 2.404 121 I HA 0.456 4.637 4.170 0.019 0.000 0.293 121 I C 0.061 176.129 176.117 -0.082 0.000 0.992 121 I CA -0.187 61.031 61.300 -0.136 0.000 1.149 121 I CB 1.780 39.493 38.000 -0.480 0.000 1.315 121 I HN 0.786 nan 8.210 nan 0.000 0.446 122 S N 6.702 122.354 115.700 -0.080 0.000 2.549 122 S HA 0.360 4.841 4.470 0.019 0.000 0.286 122 S C -0.041 174.529 174.600 -0.051 0.000 1.314 122 S CA -0.333 57.837 58.200 -0.049 0.000 1.062 122 S CB 0.002 63.175 63.200 -0.044 0.000 0.865 122 S HN 0.463 nan 8.310 nan 0.000 0.498 123 L N 5.242 126.450 121.223 -0.024 0.000 2.417 123 L HA 0.336 4.687 4.340 0.019 0.000 0.268 123 L C -1.987 174.876 176.870 -0.011 0.000 1.158 123 L CA -2.025 52.810 54.840 -0.008 0.000 0.819 123 L CB 0.062 42.126 42.059 0.007 0.000 1.112 123 L HN 0.389 nan 8.230 nan 0.000 0.458 124 P HA 0.098 nan 4.420 nan 0.000 0.272 124 P C -0.332 176.963 177.300 -0.007 0.000 1.223 124 P CA -0.419 62.673 63.100 -0.013 0.000 0.784 124 P CB 0.620 32.314 31.700 -0.011 0.000 0.923 128 c N 2.450 121.019 118.600 -0.052 0.000 2.649 128 c HA 0.783 5.364 4.570 0.019 0.000 0.377 128 c C 1.373 175.399 174.090 -0.107 0.000 1.321 128 c CA 0.112 56.392 56.329 -0.082 0.000 2.368 128 c CB -0.201 42.261 42.510 -0.080 0.000 2.597 128 c HN 0.947 nan 8.230 nan 0.000 0.678 129 A N 1.866 124.586 122.820 -0.167 0.000 2.279 129 A HA 0.661 4.992 4.320 0.019 0.000 0.303 129 A C 0.257 177.736 177.584 -0.175 0.000 1.108 129 A CA -0.177 51.755 52.037 -0.176 0.000 0.830 129 A CB 0.346 19.207 19.000 -0.233 0.000 1.106 129 A HN 0.894 nan 8.150 nan 0.000 0.493 133 G N 0.447 109.213 108.800 -0.056 0.000 2.225 133 G HA2 -0.121 3.850 3.960 0.019 0.000 0.254 133 G HA3 -0.121 3.850 3.960 0.019 0.000 0.254 133 G C 0.559 175.426 174.900 -0.055 0.000 0.988 133 G CA 0.815 45.885 45.100 -0.051 0.000 0.625 133 G HN 1.737 nan 8.290 nan 0.000 0.527 134 T N 2.876 117.387 114.554 -0.071 0.000 2.916 134 T HA 0.420 4.781 4.350 0.019 0.000 0.303 134 T C 0.357 175.018 174.700 -0.065 0.000 1.025 134 T CA 0.149 62.207 62.100 -0.069 0.000 1.142 134 T CB 1.159 69.971 68.868 -0.093 0.000 0.947 134 T HN 0.266 nan 8.240 nan 0.000 0.544 135 Q N 1.658 121.433 119.800 -0.042 0.000 2.286 135 Q HA 0.362 4.713 4.340 0.019 0.000 0.257 135 Q C -0.396 175.589 176.000 -0.026 0.000 0.941 135 Q CA -0.111 55.675 55.803 -0.027 0.000 0.912 135 Q CB 1.033 29.772 28.738 0.001 0.000 1.192 135 Q HN 0.722 nan 8.270 nan 0.000 0.410 136 c N 1.785 120.370 118.600 -0.024 0.000 2.913 136 c HA 0.656 5.237 4.570 0.019 0.000 0.322 136 c C -0.431 173.665 174.090 0.009 0.000 1.292 136 c CA -0.853 55.463 56.329 -0.021 0.000 1.649 136 c CB 1.446 43.926 42.510 -0.050 0.000 2.139 136 c HN 0.757 nan 8.230 nan 0.000 0.475 137 L N 2.109 123.344 121.223 0.021 0.000 2.305 137 L HA 0.717 5.068 4.340 0.019 0.000 0.284 137 L C -0.858 176.023 176.870 0.018 0.000 1.013 137 L CA 0.015 54.880 54.840 0.040 0.000 0.819 137 L CB 0.461 42.568 42.059 0.081 0.000 1.227 137 L HN 0.565 nan 8.230 nan 0.000 0.417 138 I N 4.117 124.679 120.570 -0.014 0.000 2.474 138 I HA 0.668 4.849 4.170 0.019 0.000 0.294 138 I C -0.340 175.738 176.117 -0.064 0.000 1.005 138 I CA -0.382 60.902 61.300 -0.027 0.000 1.113 138 I CB 1.961 39.938 38.000 -0.038 0.000 1.289 138 I HN 0.712 nan 8.210 nan 0.000 0.436 139 S N 3.179 118.837 115.700 -0.071 0.000 2.579 139 S HA 0.997 5.479 4.470 0.019 0.000 0.272 139 S C -0.576 173.905 174.600 -0.198 0.000 1.141 139 S CA -0.729 57.357 58.200 -0.189 0.000 0.843 139 S CB 2.434 65.486 63.200 -0.247 0.000 1.122 139 S HN 1.158 nan 8.310 nan 0.000 0.468 140 G N -0.207 108.389 108.800 -0.341 0.000 2.316 140 G HA2 0.398 4.369 3.960 0.019 0.000 0.296 140 G HA3 0.398 4.369 3.960 0.019 0.000 0.296 140 G C -1.398 173.283 174.900 -0.364 0.000 1.399 140 G CA -0.782 44.144 45.100 -0.291 0.000 0.833 140 G HN 0.632 nan 8.290 nan 0.000 0.565 141 W N 1.162 122.436 121.300 -0.044 0.000 3.223 141 W HA 0.392 5.063 4.660 0.020 0.000 0.389 141 W C 1.045 177.595 176.519 0.051 0.000 1.118 141 W CA -0.034 57.242 57.345 -0.116 0.000 1.902 141 W CB 0.805 29.992 29.460 -0.455 0.000 1.094 141 W HN 0.793 nan 8.180 nan 0.000 0.666 142 G N 1.052 109.999 108.800 0.245 0.000 2.588 142 G HA2 -0.026 3.945 3.960 0.019 0.000 0.281 142 G HA3 -0.026 3.945 3.960 0.019 0.000 0.281 142 G C -0.000 174.809 174.900 -0.152 0.000 1.236 142 G CA -0.454 44.773 45.100 0.212 0.000 0.969 142 G HN -0.082 nan 8.290 nan 0.000 0.504 143 N N -0.825 117.586 118.700 -0.481 0.000 2.353 143 N HA -0.005 4.746 4.740 0.019 0.000 0.248 143 N C 1.464 176.820 175.510 -0.257 0.000 1.240 143 N CA 0.835 53.506 53.050 -0.631 0.000 0.862 143 N CB 0.955 39.145 38.487 -0.496 0.000 1.086 143 N HN 0.484 nan 8.380 nan 0.000 0.453 144 T N -0.771 113.656 114.554 -0.211 0.000 3.054 144 T HA 0.240 4.601 4.350 0.019 0.000 0.255 144 T C 0.392 175.048 174.700 -0.073 0.000 1.035 144 T CA 0.048 62.085 62.100 -0.106 0.000 0.941 144 T CB 0.145 68.968 68.868 -0.074 0.000 1.026 144 T HN 0.297 nan 8.240 nan 0.000 0.533 145 K N 1.582 121.930 120.400 -0.086 0.000 2.138 145 K HA 0.448 4.780 4.320 0.019 0.000 0.263 145 K C 0.824 177.406 176.600 -0.031 0.000 0.965 145 K CA -0.193 56.066 56.287 -0.046 0.000 0.868 145 K CB 1.751 34.227 32.500 -0.039 0.000 1.083 145 K HN 0.146 nan 8.250 nan 0.000 0.443 146 S N 0.529 116.222 115.700 -0.013 0.000 2.524 146 S HA -0.003 4.478 4.470 0.019 0.000 0.216 146 S C 0.494 175.097 174.600 0.006 0.000 0.987 146 S CA 0.086 58.286 58.200 0.000 0.000 0.909 146 S CB 0.290 63.494 63.200 0.007 0.000 0.781 146 S HN 0.366 nan 8.310 nan 0.000 0.521 147 S N -0.042 115.659 115.700 0.003 0.000 2.779 147 S HA 0.634 5.115 4.470 0.019 0.000 0.293 147 S C 0.018 174.623 174.600 0.007 0.000 1.150 147 S CA 0.256 58.461 58.200 0.008 0.000 1.057 147 S CB 0.430 63.636 63.200 0.009 0.000 1.021 147 S HN 1.474 nan 8.310 nan 0.000 0.485 148 G N 3.116 111.924 108.800 0.013 0.000 2.582 148 G HA2 -0.037 3.934 3.960 0.019 0.000 0.222 148 G HA3 -0.037 3.934 3.960 0.019 0.000 0.222 148 G C -0.702 174.206 174.900 0.013 0.000 1.311 148 G CA -0.333 44.777 45.100 0.017 0.000 0.915 148 G HN 1.038 nan 8.290 nan 0.000 0.528 149 T N 0.006 114.576 114.554 0.026 0.000 2.881 149 T HA 0.713 5.074 4.350 0.019 0.000 0.290 149 T C -0.557 174.164 174.700 0.034 0.000 1.000 149 T CA 0.318 62.437 62.100 0.031 0.000 0.978 149 T CB 1.680 70.623 68.868 0.126 0.000 0.997 149 T HN 1.535 nan 8.240 nan 0.000 0.443 150 S N 2.382 118.055 115.700 -0.044 0.000 2.689 150 S HA 0.560 5.041 4.470 0.019 0.000 0.274 150 S C -1.856 172.686 174.600 -0.097 0.000 1.176 150 S CA -0.608 57.594 58.200 0.004 0.000 1.014 150 S CB 0.454 63.653 63.200 -0.002 0.000 1.071 150 S HN 0.556 nan 8.310 nan 0.000 0.478 151 Y N 4.745 125.075 120.300 0.051 0.000 2.330 151 Y HA 0.506 5.066 4.550 0.017 0.000 0.336 151 Y C -1.654 174.283 175.900 0.063 0.000 1.036 151 Y CA -1.554 56.585 58.100 0.066 0.000 1.125 151 Y CB 1.160 39.665 38.460 0.076 0.000 1.194 151 Y HN 0.507 nan 8.280 nan 0.000 0.469 152 P HA 0.147 nan 4.420 nan 0.000 0.276 152 P C -0.504 176.912 177.300 0.194 0.000 1.252 152 P CA -0.200 62.983 63.100 0.137 0.000 0.802 152 P CB 1.590 33.341 31.700 0.085 0.000 1.035 153 D N -0.840 119.657 120.400 0.162 0.000 2.417 153 D HA 0.070 4.721 4.640 0.019 0.000 0.207 153 D C 0.650 177.126 176.300 0.293 0.000 1.075 153 D CA 0.396 54.503 54.000 0.178 0.000 0.851 153 D CB 0.660 41.514 40.800 0.090 0.000 0.976 153 D HN 0.225 nan 8.370 nan 0.000 0.505 154 V N -0.483 119.580 119.914 0.247 0.000 2.973 154 V HA 0.442 4.574 4.120 0.019 0.000 0.314 154 V C 0.187 176.334 176.094 0.088 0.000 1.066 154 V CA -1.154 61.297 62.300 0.252 0.000 1.021 154 V CB 1.693 33.583 31.823 0.112 0.000 1.076 154 V HN -0.164 nan 8.190 nan 0.000 0.462 155 L N 2.844 123.984 121.223 -0.139 0.000 2.416 155 L HA 0.419 4.770 4.340 0.019 0.000 0.272 155 L C 0.242 176.858 176.870 -0.424 0.000 1.161 155 L CA 0.588 55.008 54.840 -0.701 0.000 0.845 155 L CB 0.129 41.721 42.059 -0.778 0.000 1.119 155 L HN 0.727 nan 8.230 nan 0.000 0.464 156 K N 3.756 123.880 120.400 -0.459 0.000 2.156 156 K HA 0.511 4.843 4.320 0.019 0.000 0.254 156 K C -1.091 175.246 176.600 -0.438 0.000 0.950 156 K CA -0.434 55.636 56.287 -0.363 0.000 0.849 156 K CB 1.709 34.061 32.500 -0.246 0.000 1.100 156 K HN 0.595 nan 8.250 nan 0.000 0.434 157 c N 1.895 120.123 118.600 -0.620 0.000 2.667 157 c HA 0.664 5.245 4.570 0.019 0.000 0.323 157 c C -0.718 173.002 174.090 -0.617 0.000 1.214 157 c CA -0.851 55.063 56.329 -0.690 0.000 1.721 157 c CB 1.419 43.359 42.510 -0.950 0.000 2.275 157 c HN 0.687 nan 8.230 nan 0.000 0.491 158 L N 2.572 123.646 121.223 -0.248 0.000 2.543 158 L HA 0.440 4.791 4.340 0.019 0.000 0.265 158 L C -0.827 176.106 176.870 0.104 0.000 0.945 158 L CA -0.281 54.559 54.840 -0.001 0.000 0.869 158 L CB 1.497 43.569 42.059 0.023 0.000 1.294 158 L HN 0.812 nan 8.230 nan 0.000 0.405 159 K N 4.117 124.647 120.400 0.216 0.000 2.258 159 K HA 0.747 5.078 4.320 0.019 0.000 0.284 159 K C -0.933 175.805 176.600 0.231 0.000 1.051 159 K CA -0.057 56.344 56.287 0.190 0.000 0.923 159 K CB 1.260 33.876 32.500 0.192 0.000 1.046 159 K HN 0.669 nan 8.250 nan 0.000 0.474 160 A N 5.564 128.449 122.820 0.108 0.000 2.517 160 A HA 0.545 4.876 4.320 0.019 0.000 0.297 160 A C -2.898 174.609 177.584 -0.127 0.000 1.050 160 A CA -1.446 50.579 52.037 -0.020 0.000 0.694 160 A CB 1.636 20.630 19.000 -0.010 0.000 1.277 160 A HN 0.612 nan 8.150 nan 0.000 0.400 161 P HA 0.507 nan 4.420 nan 0.000 0.284 161 P C -0.490 176.736 177.300 -0.125 0.000 1.258 161 P CA -0.393 62.613 63.100 -0.158 0.000 0.824 161 P CB 0.932 32.533 31.700 -0.165 0.000 1.038 162 I N 1.952 122.480 120.570 -0.070 0.000 2.556 162 I HA 0.087 4.268 4.170 0.019 0.000 0.284 162 I C 0.832 176.943 176.117 -0.010 0.000 1.114 162 I CA -0.171 61.125 61.300 -0.006 0.000 1.418 162 I CB 0.020 37.961 38.000 -0.099 0.000 1.394 162 I HN 0.121 nan 8.210 nan 0.000 0.552 163 L N 5.163 126.413 121.223 0.045 0.000 2.399 163 L HA 0.310 4.661 4.340 0.019 0.000 0.265 163 L C 0.716 177.610 176.870 0.039 0.000 1.089 163 L CA -0.693 54.161 54.840 0.022 0.000 0.802 163 L CB 1.286 43.360 42.059 0.026 0.000 1.180 163 L HN 0.683 nan 8.230 nan 0.000 0.454 164 S N -0.741 114.970 115.700 0.019 0.000 2.558 164 S HA -0.044 4.437 4.470 0.019 0.000 0.288 164 S C 0.567 175.193 174.600 0.045 0.000 1.318 164 S CA -0.572 57.642 58.200 0.023 0.000 1.056 164 S CB 0.673 63.880 63.200 0.013 0.000 0.853 164 S HN 0.601 nan 8.310 nan 0.000 0.505 165 D N 1.913 122.342 120.400 0.049 0.000 2.182 165 D HA -0.107 4.544 4.640 0.019 0.000 0.201 165 D C 2.239 178.573 176.300 0.056 0.000 0.986 165 D CA 1.802 55.842 54.000 0.066 0.000 0.847 165 D CB -0.476 40.361 40.800 0.061 0.000 0.942 165 D HN 0.778 nan 8.370 nan 0.000 0.467 166 S N 0.050 115.773 115.700 0.038 0.000 2.387 166 S HA -0.137 4.344 4.470 0.019 0.000 0.226 166 S C 2.117 176.734 174.600 0.027 0.000 1.026 166 S CA 1.339 59.558 58.200 0.032 0.000 0.972 166 S CB -0.415 62.798 63.200 0.021 0.000 0.814 166 S HN 0.262 nan 8.310 nan 0.000 0.477 167 S N 0.900 116.613 115.700 0.021 0.000 2.382 167 S HA -0.151 4.330 4.470 0.019 0.000 0.228 167 S C 2.113 176.720 174.600 0.011 0.000 1.027 167 S CA 0.888 59.093 58.200 0.009 0.000 0.991 167 S CB -1.405 61.798 63.200 0.005 0.000 0.823 167 S HN 0.676 nan 8.310 nan 0.000 0.469 168 c N 2.033 120.659 118.600 0.044 0.000 2.436 168 c HA 0.045 4.626 4.570 0.019 0.000 0.277 168 c C 2.770 176.927 174.090 0.111 0.000 1.241 168 c CA 1.341 57.720 56.329 0.083 0.000 1.721 168 c CB -1.229 41.341 42.510 0.101 0.000 2.043 168 c HN 0.680 nan 8.230 nan 0.000 0.472 169 K N 0.497 120.955 120.400 0.097 0.000 2.148 169 K HA -0.083 4.248 4.320 0.019 0.000 0.204 169 K C 2.154 178.796 176.600 0.071 0.000 1.050 169 K CA 1.709 58.061 56.287 0.108 0.000 0.942 169 K CB -0.163 32.388 32.500 0.085 0.000 0.724 169 K HN 0.462 nan 8.250 nan 0.000 0.446 170 S N 0.792 116.507 115.700 0.027 0.000 2.423 170 S HA -0.097 4.384 4.470 0.019 0.000 0.231 170 S C 2.028 176.592 174.600 -0.060 0.000 1.014 170 S CA 1.056 59.253 58.200 -0.006 0.000 0.965 170 S CB -0.060 63.132 63.200 -0.013 0.000 0.785 170 S HN 0.411 nan 8.310 nan 0.000 0.495 171 A N 0.261 123.001 122.820 -0.133 0.000 1.929 171 A HA 0.078 4.409 4.320 0.019 0.000 0.216 171 A C 0.399 177.694 177.584 -0.482 0.000 1.176 171 A CA 0.841 52.650 52.037 -0.380 0.000 0.628 171 A CB -0.265 18.389 19.000 -0.576 0.000 0.816 171 A HN 0.528 nan 8.150 nan 0.000 0.444 172 Y N -0.181 120.164 120.300 0.075 0.000 2.511 172 Y HA 0.324 4.885 4.550 0.018 0.000 0.356 172 Y C -2.701 173.269 175.900 0.116 0.000 1.002 172 Y CA -3.551 54.631 58.100 0.137 0.000 1.127 172 Y CB 0.183 38.801 38.460 0.262 0.000 1.137 172 Y HN 0.105 nan 8.280 nan 0.000 0.652 173 P HA 0.072 nan 4.420 nan 0.000 0.264 173 P C 1.127 178.498 177.300 0.119 0.000 1.193 173 P CA 1.344 64.515 63.100 0.117 0.000 0.763 173 P CB 0.969 32.710 31.700 0.069 0.000 0.810 174 G N 2.904 111.764 108.800 0.099 0.000 2.175 174 G HA2 -0.325 3.646 3.960 0.019 0.000 0.265 174 G HA3 -0.325 3.646 3.960 0.019 0.000 0.265 174 G C 0.740 175.688 174.900 0.080 0.000 0.979 174 G CA 0.321 45.465 45.100 0.073 0.000 0.663 174 G HN 0.603 nan 8.290 nan 0.000 0.533 175 Q N -1.056 118.830 119.800 0.143 0.000 2.280 175 Q HA 0.310 4.661 4.340 0.019 0.000 0.228 175 Q C 0.543 176.684 176.000 0.235 0.000 0.857 175 Q CA -0.134 55.749 55.803 0.133 0.000 0.939 175 Q CB 0.920 29.745 28.738 0.145 0.000 1.114 175 Q HN 0.493 nan 8.270 nan 0.000 0.514 176 I N 2.354 123.070 120.570 0.243 0.000 2.331 176 I HA 0.152 4.333 4.170 0.019 0.000 0.292 176 I C 0.848 177.054 176.117 0.149 0.000 0.998 176 I CA 0.008 61.445 61.300 0.228 0.000 1.267 176 I CB 0.941 39.059 38.000 0.198 0.000 1.386 176 I HN 0.021 nan 8.210 nan 0.000 0.476 177 T N 1.044 115.684 114.554 0.143 0.000 2.937 177 T HA 0.279 4.640 4.350 0.019 0.000 0.283 177 T C 1.200 175.960 174.700 0.100 0.000 1.012 177 T CA -0.220 61.941 62.100 0.102 0.000 0.997 177 T CB 1.224 70.145 68.868 0.089 0.000 1.136 177 T HN 0.569 nan 8.240 nan 0.000 0.551 178 S N 0.344 116.087 115.700 0.072 0.000 2.500 178 S HA -0.101 4.381 4.470 0.019 0.000 0.239 178 S C 1.036 175.681 174.600 0.075 0.000 0.989 178 S CA 0.438 58.675 58.200 0.061 0.000 0.951 178 S CB -0.690 62.525 63.200 0.025 0.000 0.759 178 S HN 0.704 nan 8.310 nan 0.000 0.523 179 N N 0.861 119.621 118.700 0.100 0.000 2.268 179 N HA 0.358 5.109 4.740 0.019 0.000 0.204 179 N C -0.370 175.268 175.510 0.214 0.000 1.124 179 N CA 0.261 53.404 53.050 0.156 0.000 0.838 179 N CB 0.208 38.805 38.487 0.183 0.000 0.994 179 N HN 0.543 nan 8.380 nan 0.000 0.489 180 M N 0.217 119.927 119.600 0.185 0.000 2.572 180 M HA 0.482 4.973 4.480 0.019 0.000 0.299 180 M C -1.117 175.304 176.300 0.201 0.000 1.205 180 M CA -1.085 54.300 55.300 0.143 0.000 0.876 180 M CB 2.513 35.174 32.600 0.101 0.000 1.728 180 M HN -0.041 nan 8.290 nan 0.000 0.458 181 F N -0.971 119.017 119.950 0.063 0.000 2.599 181 F HA 0.842 5.379 4.527 0.016 0.000 0.311 181 F C -1.427 174.414 175.800 0.068 0.000 1.076 181 F CA -1.199 56.834 58.000 0.056 0.000 0.937 181 F CB 0.875 39.908 39.000 0.056 0.000 1.282 181 F HN 0.496 nan 8.300 nan 0.000 0.460 182 c N 2.418 121.124 118.600 0.177 0.000 2.370 182 c HA 0.903 5.484 4.570 0.019 0.000 0.354 182 c C 0.141 174.389 174.090 0.263 0.000 1.218 182 c CA -0.104 56.290 56.329 0.109 0.000 2.154 182 c CB 0.404 42.959 42.510 0.076 0.000 2.391 182 c HN 1.023 nan 8.230 nan 0.000 0.540 183 A N 2.590 125.563 122.820 0.255 0.000 2.446 183 A HA 0.643 4.974 4.320 0.019 0.000 0.282 183 A C -1.432 176.203 177.584 0.085 0.000 1.102 183 A CA -0.360 51.760 52.037 0.138 0.000 0.737 183 A CB 0.310 19.328 19.000 0.030 0.000 1.212 183 A HN 0.795 nan 8.150 nan 0.000 0.434 184 Y N 2.783 123.114 120.300 0.051 0.000 2.350 184 Y HA 0.309 4.869 4.550 0.016 0.000 0.340 184 Y C 1.247 177.161 175.900 0.024 0.000 1.006 184 Y CA -0.377 57.743 58.100 0.034 0.000 1.166 184 Y CB 1.205 39.682 38.460 0.030 0.000 1.168 184 Y HN 0.647 nan 8.280 nan 0.000 0.502 185 L N 1.881 123.180 121.223 0.128 0.000 2.376 185 L HA -0.120 4.232 4.340 0.019 0.000 0.219 185 L C 1.243 178.156 176.870 0.071 0.000 1.133 185 L CA 0.936 55.818 54.840 0.069 0.000 0.816 185 L CB -0.140 41.938 42.059 0.031 0.000 0.933 185 L HN 0.674 nan 8.230 nan 0.000 0.449 186 E N 0.478 120.737 120.200 0.099 0.000 2.347 186 E HA 0.111 4.472 4.350 0.019 0.000 0.196 186 E C 0.903 177.535 176.600 0.053 0.000 1.008 186 E CA 0.597 57.035 56.400 0.063 0.000 0.852 186 E CB -0.097 29.636 29.700 0.055 0.000 0.783 186 E HN 0.346 nan 8.360 nan 0.000 0.505 187 G N 1.333 110.183 108.800 0.083 0.000 3.383 187 G HA2 -0.158 3.813 3.960 0.019 0.000 0.685 187 G HA3 -0.158 3.813 3.960 0.019 0.000 0.685 187 G C -0.987 173.934 174.900 0.034 0.000 1.104 187 G CA -0.544 44.593 45.100 0.061 0.000 0.957 187 G HN 0.141 nan 8.290 nan 0.000 0.461 188 K N 0.349 120.762 120.400 0.021 0.000 7.156 188 K HA 0.016 4.347 4.320 0.019 0.000 0.723 188 K C -0.430 176.269 176.600 0.165 0.000 2.501 188 K CA 1.549 57.868 56.287 0.054 0.000 1.807 188 K CB -0.130 32.337 32.500 -0.056 0.000 1.947 188 K HN 1.058 nan 8.250 nan 0.000 0.300 189 D N 0.083 120.557 120.400 0.123 0.000 2.710 189 D HA 0.335 4.986 4.640 0.019 0.000 0.276 189 D C -0.898 175.463 176.300 0.103 0.000 1.267 189 D CA 0.127 54.208 54.000 0.134 0.000 0.772 189 D CB 1.378 42.241 40.800 0.105 0.000 1.299 189 D HN 0.315 nan 8.370 nan 0.000 0.421 190 S N -0.271 115.508 115.700 0.130 0.000 2.686 190 S HA 0.795 5.277 4.470 0.019 0.000 0.270 190 S C 0.097 174.736 174.600 0.064 0.000 1.194 190 S CA -0.396 57.867 58.200 0.105 0.000 0.990 190 S CB 1.459 64.764 63.200 0.174 0.000 1.029 190 S HN 0.747 nan 8.310 nan 0.000 0.560 191 c N -0.847 117.790 118.600 0.063 0.000 3.272 191 c HA 0.504 5.085 4.570 0.019 0.000 0.363 191 c C -1.386 172.762 174.090 0.096 0.000 1.514 191 c CA -0.474 55.886 56.329 0.052 0.000 1.185 191 c CB 0.649 43.165 42.510 0.009 0.000 1.716 191 c HN 1.029 nan 8.230 nan 0.000 0.440 192 Q N 0.548 120.412 119.800 0.106 0.000 2.315 192 Q HA 0.418 4.770 4.340 0.019 0.000 0.289 192 Q C 1.044 177.216 176.000 0.287 0.000 1.044 192 Q CA 2.394 58.309 55.803 0.187 0.000 0.920 192 Q CB 0.377 29.232 28.738 0.196 0.000 1.214 192 Q HN 1.606 nan 8.270 nan 0.000 0.392 193 G N 2.542 111.546 108.800 0.339 0.000 2.234 193 G HA2 -0.246 3.725 3.960 0.019 0.000 0.235 193 G HA3 -0.246 3.725 3.960 0.019 0.000 0.235 193 G C 0.531 175.701 174.900 0.450 0.000 0.997 193 G CA 0.208 45.590 45.100 0.471 0.000 0.623 193 G HN 0.659 nan 8.290 nan 0.000 0.514 194 D N 1.082 121.661 120.400 0.298 0.000 2.323 194 D HA 0.170 4.821 4.640 0.019 0.000 0.209 194 D C 1.402 177.823 176.300 0.202 0.000 0.973 194 D CA 0.780 54.919 54.000 0.232 0.000 0.874 194 D CB -0.024 40.870 40.800 0.155 0.000 0.930 194 D HN 0.358 nan 8.370 nan 0.000 0.521 195 S N -0.304 115.523 115.700 0.211 0.000 2.715 195 S HA 0.186 4.668 4.470 0.019 0.000 0.318 195 S C 1.564 176.196 174.600 0.055 0.000 1.242 195 S CA 0.983 59.300 58.200 0.195 0.000 1.044 195 S CB 0.474 63.872 63.200 0.331 0.000 0.760 195 S HN 0.515 nan 8.310 nan 0.000 0.501 196 G N 2.476 111.284 108.800 0.014 0.000 2.225 196 G HA2 -0.197 3.774 3.960 0.019 0.000 0.254 196 G HA3 -0.197 3.774 3.960 0.019 0.000 0.254 196 G C 0.434 175.368 174.900 0.056 0.000 0.988 196 G CA 0.016 45.101 45.100 -0.026 0.000 0.625 196 G HN 1.157 nan 8.290 nan 0.000 0.527 197 G N 0.742 109.604 108.800 0.104 0.000 2.606 197 G HA2 0.563 4.534 3.960 0.019 0.000 0.252 197 G HA3 0.563 4.534 3.960 0.019 0.000 0.252 197 G C -1.894 173.090 174.900 0.139 0.000 1.206 197 G CA -0.181 44.996 45.100 0.129 0.000 0.861 197 G HN 0.340 nan 8.290 nan 0.000 0.561 198 P HA 0.343 nan 4.420 nan 0.000 0.282 198 P C -0.754 176.609 177.300 0.104 0.000 1.249 198 P CA -0.492 62.700 63.100 0.154 0.000 0.806 198 P CB 1.847 33.712 31.700 0.275 0.000 0.984 199 V N 3.286 123.240 119.914 0.067 0.000 2.376 199 V HA 0.247 4.378 4.120 0.019 0.000 0.287 199 V C 0.126 176.228 176.094 0.013 0.000 1.015 199 V CA -0.653 61.648 62.300 0.001 0.000 0.834 199 V CB 1.767 33.542 31.823 -0.079 0.000 1.001 199 V HN 0.252 nan 8.190 nan 0.000 0.428 200 V N 4.207 124.122 119.914 0.002 0.000 2.384 200 V HA 0.468 4.599 4.120 0.019 0.000 0.287 200 V C -0.280 175.793 176.094 -0.034 0.000 1.020 200 V CA -0.314 61.958 62.300 -0.046 0.000 0.850 200 V CB 1.667 33.437 31.823 -0.088 0.000 0.987 200 V HN 0.994 nan 8.190 nan 0.000 0.436 201 c N 2.817 121.383 118.600 -0.056 0.000 2.346 201 c HA 0.561 5.142 4.570 0.019 0.000 0.326 201 c C 0.877 174.933 174.090 -0.056 0.000 1.224 201 c CA -0.814 55.481 56.329 -0.057 0.000 1.408 201 c CB 0.361 42.818 42.510 -0.089 0.000 2.089 201 c HN 1.012 nan 8.230 nan 0.000 0.456 202 S N 1.300 116.977 115.700 -0.039 0.000 3.641 202 S HA -0.113 4.368 4.470 0.019 0.000 0.346 202 S C 1.204 175.781 174.600 -0.038 0.000 1.074 202 S CA 1.622 59.802 58.200 -0.035 0.000 1.026 202 S CB -1.512 61.663 63.200 -0.042 0.000 0.908 202 S HN 2.486 nan 8.310 nan 0.000 0.479 203 G N -0.811 107.964 108.800 -0.041 0.000 2.148 203 G HA2 -0.328 3.643 3.960 0.019 0.000 0.254 203 G HA3 -0.328 3.643 3.960 0.019 0.000 0.254 203 G C -0.005 174.842 174.900 -0.088 0.000 0.981 203 G CA 0.935 46.003 45.100 -0.054 0.000 0.670 203 G HN 0.576 nan 8.290 nan 0.000 0.528 210 Q N 1.982 121.794 119.800 0.021 0.000 2.396 210 Q HA 0.497 4.848 4.340 0.019 0.000 0.209 210 Q C 0.605 176.755 176.000 0.250 0.000 0.906 210 Q CA 0.795 56.629 55.803 0.052 0.000 0.927 210 Q CB 1.807 30.490 28.738 -0.090 0.000 1.069 210 Q HN 0.734 nan 8.270 nan 0.000 0.523 211 G N 0.248 109.226 108.800 0.296 0.000 2.660 211 G HA2 0.674 4.645 3.960 0.019 0.000 0.294 211 G HA3 0.674 4.645 3.960 0.019 0.000 0.294 211 G C -1.288 173.737 174.900 0.208 0.000 1.369 211 G CA -0.537 44.795 45.100 0.387 0.000 0.912 211 G HN 0.013 nan 8.290 nan 0.000 0.479 212 I N 0.746 121.436 120.570 0.200 0.000 2.498 212 I HA 0.255 4.436 4.170 0.019 0.000 0.290 212 I C -0.005 176.255 176.117 0.238 0.000 1.032 212 I CA -1.131 60.272 61.300 0.172 0.000 1.073 212 I CB 2.432 40.491 38.000 0.098 0.000 1.251 212 I HN 0.131 nan 8.210 nan 0.000 0.426 213 V N 5.033 125.101 119.914 0.257 0.000 2.458 213 V HA -0.032 4.099 4.120 0.019 0.000 0.287 213 V C 0.836 176.998 176.094 0.114 0.000 1.009 213 V CA 0.840 63.272 62.300 0.219 0.000 1.091 213 V CB 0.651 32.605 31.823 0.219 0.000 0.960 213 V HN 0.984 nan 8.190 nan 0.000 0.476 214 S N 5.204 120.874 115.700 -0.050 0.000 3.249 214 S HA 0.335 4.816 4.470 0.019 0.000 0.237 214 S C 0.096 174.786 174.600 0.151 0.000 1.007 214 S CA 0.003 58.302 58.200 0.165 0.000 0.811 214 S CB 0.511 63.787 63.200 0.126 0.000 0.832 214 S HN 0.866 nan 8.310 nan 0.000 0.573 215 W N 0.084 121.213 121.300 -0.285 0.000 2.962 215 W HA 0.654 5.326 4.660 0.020 0.000 0.405 215 W C -0.266 176.057 176.519 -0.326 0.000 1.121 215 W CA -0.403 56.770 57.345 -0.286 0.000 1.164 215 W CB 0.290 29.581 29.460 -0.281 0.000 1.489 215 W HN 0.625 nan 8.180 nan 0.000 0.599 216 G N 0.175 109.008 108.800 0.056 0.000 2.315 216 G HA2 0.400 4.372 3.960 0.019 0.000 0.294 216 G HA3 0.400 4.372 3.960 0.019 0.000 0.294 216 G C -1.981 173.039 174.900 0.199 0.000 1.300 216 G CA 0.008 45.067 45.100 -0.068 0.000 0.843 216 G HN 0.790 nan 8.290 nan 0.000 0.527 220 c N 0.930 119.559 118.600 0.049 0.000 3.359 220 c HA 0.810 5.391 4.570 0.019 0.000 0.194 220 c C -0.512 173.603 174.090 0.042 0.000 1.659 220 c CA -0.715 55.640 56.329 0.043 0.000 1.338 220 c CB -0.783 41.744 42.510 0.029 0.000 2.109 220 c HN 0.618 nan 8.230 nan 0.000 0.518 221 Q N 0.228 120.057 119.800 0.048 0.000 2.896 221 Q HA 0.145 4.496 4.340 0.019 0.000 0.241 221 Q C -1.124 174.896 176.000 0.032 0.000 0.999 221 Q CA -0.379 55.447 55.803 0.037 0.000 0.912 221 Q CB 0.941 29.703 28.738 0.040 0.000 2.012 221 Q HN 0.603 nan 8.270 nan 0.000 0.489 222 K N 1.776 122.189 120.400 0.022 0.000 2.489 222 K HA 0.024 4.355 4.320 0.019 0.000 0.278 222 K C 0.079 176.675 176.600 -0.006 0.000 1.000 222 K CA 0.424 56.719 56.287 0.014 0.000 1.012 222 K CB 0.217 32.722 32.500 0.009 0.000 0.903 222 K HN 0.568 nan 8.250 nan 0.000 0.485 223 N N 2.282 120.973 118.700 -0.015 0.000 2.714 223 N HA -0.164 4.587 4.740 0.019 0.000 0.250 223 N C -1.355 174.082 175.510 -0.121 0.000 1.117 223 N CA 1.094 54.109 53.050 -0.058 0.000 0.719 223 N CB -0.434 38.014 38.487 -0.065 0.000 1.081 223 N HN 0.506 nan 8.380 nan 0.000 0.557 224 K N -0.432 119.928 120.400 -0.068 0.000 2.920 224 K HA 0.318 4.650 4.320 0.019 0.000 0.175 224 K C -2.415 174.220 176.600 0.058 0.000 1.099 224 K CA -1.199 55.044 56.287 -0.073 0.000 0.939 224 K CB 1.826 34.339 32.500 0.020 0.000 1.148 224 K HN 0.084 nan 8.250 nan 0.000 0.613 225 P HA 0.072 nan 4.420 nan 0.000 0.273 225 P C 0.495 177.826 177.300 0.052 0.000 1.250 225 P CA -0.175 62.970 63.100 0.075 0.000 0.793 225 P CB 0.728 32.462 31.700 0.056 0.000 1.011 226 G N -0.460 108.348 108.800 0.014 0.000 2.483 226 G HA2 0.424 4.395 3.960 0.019 0.000 0.248 226 G HA3 0.424 4.395 3.960 0.019 0.000 0.248 226 G C -0.650 173.900 174.900 -0.583 0.000 1.248 226 G CA -0.373 44.572 45.100 -0.259 0.000 0.838 226 G HN 0.328 nan 8.290 nan 0.000 0.566 227 V N 1.927 121.175 119.914 -1.111 0.000 2.417 227 V HA 0.445 4.576 4.120 0.019 0.000 0.291 227 V C -1.025 174.273 176.094 -1.327 0.000 1.024 227 V CA -0.709 60.857 62.300 -1.223 0.000 0.861 227 V CB 0.836 31.468 31.823 -1.985 0.000 0.985 227 V HN 0.628 nan 8.190 nan 0.000 0.436 228 Y N 0.871 120.745 120.300 -0.709 0.000 2.446 228 Y HA 0.485 5.047 4.550 0.020 0.000 0.345 228 Y C 0.874 176.500 175.900 -0.457 0.000 0.984 228 Y CA -0.864 56.850 58.100 -0.643 0.000 1.058 228 Y CB 1.846 39.672 38.460 -1.056 0.000 1.220 228 Y HN 0.566 nan 8.280 nan 0.000 0.455 229 T N 2.665 117.206 114.554 -0.022 0.000 2.928 229 T HA 0.009 4.370 4.350 0.019 0.000 0.305 229 T C 0.154 175.006 174.700 0.252 0.000 1.035 229 T CA -0.279 61.879 62.100 0.097 0.000 1.145 229 T CB 0.174 69.075 68.868 0.056 0.000 0.963 229 T HN 0.421 nan 8.240 nan 0.000 0.545 230 K N 3.776 124.404 120.400 0.379 0.000 2.142 230 K HA 0.242 4.573 4.320 0.019 0.000 0.250 230 K C 1.035 177.889 176.600 0.424 0.000 1.148 230 K CA -0.324 56.255 56.287 0.486 0.000 1.040 230 K CB -0.254 32.484 32.500 0.395 0.000 1.569 230 K HN 0.394 nan 8.250 nan 0.000 0.361 231 V N 2.679 122.819 119.914 0.376 0.000 2.469 231 V HA -0.365 3.766 4.120 0.019 0.000 0.251 231 V C 2.343 178.606 176.094 0.281 0.000 1.064 231 V CA 1.925 64.436 62.300 0.351 0.000 1.066 231 V CB -1.011 30.945 31.823 0.221 0.000 0.667 231 V HN 0.988 nan 8.190 nan 0.000 0.461 232 c N 0.517 119.208 118.600 0.152 0.000 2.410 232 c HA -0.129 4.452 4.570 0.019 0.000 0.281 232 c C 2.316 176.420 174.090 0.023 0.000 1.318 232 c CA 0.776 57.145 56.329 0.067 0.000 1.776 232 c CB -1.700 40.815 42.510 0.007 0.000 1.942 232 c HN 0.582 nan 8.230 nan 0.000 0.508 233 N N 0.237 118.908 118.700 -0.050 0.000 2.512 233 N HA 0.006 4.757 4.740 0.019 0.000 0.183 233 N C 0.748 176.005 175.510 -0.421 0.000 1.073 233 N CA 1.090 53.960 53.050 -0.300 0.000 0.911 233 N CB -0.402 37.763 38.487 -0.537 0.000 0.964 233 N HN 0.782 nan 8.380 nan 0.000 0.447 234 Y N -1.210 119.152 120.300 0.102 0.000 2.531 234 Y HA 0.273 4.834 4.550 0.018 0.000 0.249 234 Y C 1.762 177.810 175.900 0.248 0.000 1.168 234 Y CA -0.275 57.947 58.100 0.202 0.000 1.226 234 Y CB 0.285 38.874 38.460 0.216 0.000 1.177 234 Y HN -0.206 nan 8.280 nan 0.000 0.527 235 V N -0.847 119.207 119.914 0.233 0.000 2.343 235 V HA -0.263 3.868 4.120 0.019 0.000 0.247 235 V C 2.088 178.254 176.094 0.121 0.000 1.051 235 V CA 2.403 64.794 62.300 0.151 0.000 1.036 235 V CB -0.496 31.375 31.823 0.080 0.000 0.654 235 V HN 0.361 nan 8.190 nan 0.000 0.451 236 S N -1.402 114.372 115.700 0.123 0.000 2.368 236 S HA -0.249 4.232 4.470 0.019 0.000 0.225 236 S C 1.498 176.180 174.600 0.136 0.000 1.030 236 S CA 1.761 60.018 58.200 0.096 0.000 0.999 236 S CB -0.449 62.800 63.200 0.083 0.000 0.844 236 S HN 0.805 nan 8.310 nan 0.000 0.459 237 W N 2.343 123.683 121.300 0.067 0.000 2.358 237 W HA -0.044 4.626 4.660 0.017 0.000 0.303 237 W C 1.612 178.144 176.519 0.022 0.000 1.208 237 W CA 0.961 58.354 57.345 0.081 0.000 1.274 237 W CB -0.429 29.165 29.460 0.223 0.000 1.138 237 W HN 0.187 nan 8.180 nan 0.000 0.515 238 I N 0.875 121.434 120.570 -0.019 0.000 2.179 238 I HA -0.337 3.844 4.170 0.019 0.000 0.242 238 I C 2.396 178.264 176.117 -0.416 0.000 1.088 238 I CA 1.759 62.838 61.300 -0.367 0.000 1.357 238 I CB -0.663 37.289 38.000 -0.081 0.000 1.051 238 I HN -0.069 nan 8.210 nan 0.000 0.409 239 K N 0.323 120.590 120.400 -0.221 0.000 2.097 239 K HA -0.192 4.139 4.320 0.019 0.000 0.206 239 K C 2.180 178.637 176.600 -0.238 0.000 1.049 239 K CA 1.260 57.424 56.287 -0.205 0.000 0.933 239 K CB -0.137 32.301 32.500 -0.102 0.000 0.717 239 K HN 0.414 nan 8.250 nan 0.000 0.442 240 Q N -0.164 119.503 119.800 -0.222 0.000 2.083 240 Q HA -0.085 4.266 4.340 0.019 0.000 0.198 240 Q C 2.045 177.864 176.000 -0.302 0.000 0.969 240 Q CA 1.496 57.180 55.803 -0.198 0.000 0.838 240 Q CB 0.043 28.712 28.738 -0.114 0.000 0.900 240 Q HN 0.277 nan 8.270 nan 0.000 0.436 241 T N 1.963 116.209 114.554 -0.514 0.000 2.777 241 T HA -0.121 4.241 4.350 0.019 0.000 0.266 241 T C 1.984 176.325 174.700 -0.598 0.000 1.040 241 T CA 1.400 63.141 62.100 -0.598 0.000 1.141 241 T CB -0.276 67.974 68.868 -1.029 0.000 0.868 241 T HN 0.458 nan 8.240 nan 0.000 0.444 242 I N 0.292 120.384 120.570 -0.797 0.000 2.394 242 I HA 0.058 4.239 4.170 0.019 0.000 0.251 242 I C 2.611 178.517 176.117 -0.351 0.000 1.136 242 I CA 1.266 61.989 61.300 -0.962 0.000 1.425 242 I CB -0.584 36.655 38.000 -1.268 0.000 1.079 242 I HN 0.105 nan 8.210 nan 0.000 0.425 243 A N 0.707 123.369 122.820 -0.262 0.000 2.067 243 A HA -0.037 4.294 4.320 0.019 0.000 0.219 243 A C 2.198 179.745 177.584 -0.062 0.000 1.158 243 A CA 1.701 53.669 52.037 -0.114 0.000 0.661 243 A CB -0.562 18.376 19.000 -0.102 0.000 0.801 243 A HN 0.533 nan 8.150 nan 0.000 0.452 244 S N -0.077 115.572 115.700 -0.085 0.000 2.568 244 S HA 0.214 4.695 4.470 0.019 0.000 0.232 244 S C 0.259 174.873 174.600 0.024 0.000 0.975 244 S CA -0.533 57.649 58.200 -0.030 0.000 0.949 244 S CB -0.115 63.056 63.200 -0.048 0.000 0.829 244 S HN 0.596 nan 8.310 nan 0.000 0.479 245 N N 0.000 118.753 118.700 0.089 0.000 1.763 245 N HA 0.000 4.751 4.740 0.019 0.000 0.220 245 N CA 0.000 53.179 53.050 0.216 0.000 0.885 245 N CB 0.000 38.663 38.487 0.293 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667