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 1bjv_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 GGKDScQGDS 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 0.000 176.088 176.117 -0.049 0.000 1.063 16 I CA 0.000 61.268 61.300 -0.053 0.000 1.566 16 I CB 0.000 37.944 38.000 -0.092 0.000 1.214 17 V N 4.121 124.026 119.914 -0.016 0.000 2.407 17 V HA 0.667 4.790 4.120 0.004 0.000 0.278 17 V C 1.104 177.201 176.094 0.005 0.000 1.037 17 V CA 0.495 62.789 62.300 -0.010 0.000 0.900 17 V CB 1.237 33.063 31.823 0.004 0.000 0.983 17 V HN 1.145 nan 8.190 nan 0.000 0.459 18 G N 3.625 112.424 108.800 -0.002 0.000 2.198 18 G HA2 -0.121 3.842 3.960 0.004 0.000 0.257 18 G HA3 -0.121 3.842 3.960 0.004 0.000 0.257 18 G C 0.403 175.320 174.900 0.028 0.000 1.042 18 G CA 0.244 45.345 45.100 0.002 0.000 0.791 18 G HN 1.292 nan 8.290 nan 0.000 0.502 19 G N -0.789 108.028 108.800 0.028 0.000 2.890 19 G HA2 0.954 4.917 3.960 0.004 0.000 0.189 19 G HA3 0.954 4.917 3.960 0.004 0.000 0.189 19 G C -0.408 174.566 174.900 0.123 0.000 1.342 19 G CA -0.335 44.798 45.100 0.055 0.000 1.026 19 G HN 1.353 nan 8.290 nan 0.000 0.579 20 Y N -3.157 117.121 120.300 -0.037 0.000 2.655 20 Y HA 0.691 5.242 4.550 0.001 0.000 0.336 20 Y C -0.322 175.550 175.900 -0.048 0.000 1.154 20 Y CA -1.426 56.653 58.100 -0.036 0.000 1.055 20 Y CB 0.575 39.017 38.460 -0.029 0.000 1.295 20 Y HN 0.411 nan 8.280 nan 0.000 0.465 21 T N 1.547 116.137 114.554 0.059 0.000 2.779 21 T HA 0.121 4.474 4.350 0.004 0.000 0.296 21 T C 0.815 175.507 174.700 -0.014 0.000 0.938 21 T CA -0.276 61.802 62.100 -0.036 0.000 1.119 21 T CB 0.387 69.270 68.868 0.024 0.000 0.891 21 T HN 0.909 nan 8.240 nan 0.000 0.526 22 c N 2.745 121.232 118.600 -0.188 0.000 2.413 22 c HA 0.306 4.878 4.570 0.004 0.000 0.277 22 c C 1.694 175.788 174.090 0.007 0.000 1.228 22 c CA 0.629 56.875 56.329 -0.138 0.000 1.731 22 c CB -1.596 40.777 42.510 -0.228 0.000 2.042 22 c HN 1.239 nan 8.230 nan 0.000 0.468 23 G N -0.944 107.847 108.800 -0.015 0.000 2.885 23 G HA2 0.427 4.389 3.960 0.004 0.000 0.685 23 G HA3 0.427 4.389 3.960 0.004 0.000 0.685 23 G C -0.558 174.335 174.900 -0.011 0.000 1.216 23 G CA -0.464 44.641 45.100 0.008 0.000 0.790 23 G HN 1.035 nan 8.290 nan 0.000 0.631 24 A N 2.268 125.092 122.820 0.007 0.000 2.548 24 A HA 0.515 4.837 4.320 0.004 0.000 0.247 24 A C 1.459 179.045 177.584 0.003 0.000 1.067 24 A CA 0.982 53.027 52.037 0.014 0.000 0.757 24 A CB -0.178 18.838 19.000 0.027 0.000 0.996 24 A HN 1.956 nan 8.150 nan 0.000 0.504 25 N N 1.095 119.794 118.700 -0.002 0.000 2.714 25 N HA -0.202 4.541 4.740 0.004 0.000 0.250 25 N C 0.946 176.432 175.510 -0.040 0.000 1.117 25 N CA 1.607 54.648 53.050 -0.016 0.000 0.719 25 N CB -1.698 36.792 38.487 0.005 0.000 1.081 25 N HN 1.060 nan 8.380 nan 0.000 0.557 26 T N -4.159 110.362 114.554 -0.055 0.000 3.088 26 T HA 0.170 4.522 4.350 0.004 0.000 0.259 26 T C 0.863 175.500 174.700 -0.105 0.000 1.122 26 T CA 0.436 62.507 62.100 -0.049 0.000 1.095 26 T CB 0.409 69.264 68.868 -0.022 0.000 0.930 26 T HN 0.031 nan 8.240 nan 0.000 0.508 27 V N 4.073 123.860 119.914 -0.211 0.000 2.225 27 V HA 0.293 4.416 4.120 0.004 0.000 0.264 27 V C -1.557 174.217 176.094 -0.534 0.000 1.067 27 V CA -1.659 60.367 62.300 -0.457 0.000 0.903 27 V CB 1.120 32.655 31.823 -0.479 0.000 1.136 27 V HN 0.232 nan 8.190 nan 0.000 0.456 28 P HA -0.124 nan 4.420 nan 0.000 0.230 28 P C 0.992 178.248 177.300 -0.073 0.000 1.158 28 P CA 1.069 64.093 63.100 -0.127 0.000 0.769 28 P CB 0.077 31.775 31.700 -0.004 0.000 0.807 29 Y N -1.362 118.963 120.300 0.042 0.000 2.500 29 Y HA 0.352 4.904 4.550 0.003 0.000 0.270 29 Y C 1.202 177.140 175.900 0.065 0.000 1.134 29 Y CA -1.023 57.108 58.100 0.053 0.000 1.293 29 Y CB -1.383 37.104 38.460 0.045 0.000 1.063 29 Y HN -0.166 nan 8.280 nan 0.000 0.534 30 Q N 2.245 121.904 119.800 -0.237 0.000 2.289 30 Q HA 0.339 4.681 4.340 0.004 0.000 0.273 30 Q C -1.080 175.004 176.000 0.141 0.000 1.029 30 Q CA 0.016 55.791 55.803 -0.047 0.000 0.896 30 Q CB 0.829 29.426 28.738 -0.235 0.000 1.182 30 Q HN 0.258 nan 8.270 nan 0.000 0.385 31 V N 3.556 123.597 119.914 0.213 0.000 2.667 31 V HA 0.562 4.684 4.120 0.004 0.000 0.308 31 V C -0.491 175.774 176.094 0.285 0.000 1.048 31 V CA -0.742 61.682 62.300 0.208 0.000 0.928 31 V CB 2.084 33.986 31.823 0.133 0.000 1.004 31 V HN 0.821 nan 8.190 nan 0.000 0.444 32 S N 4.159 119.941 115.700 0.136 0.000 2.449 32 S HA 0.678 5.150 4.470 0.004 0.000 0.310 32 S C -0.859 173.666 174.600 -0.125 0.000 1.096 32 S CA -0.612 57.607 58.200 0.032 0.000 1.095 32 S CB 0.539 63.548 63.200 -0.319 0.000 1.007 32 S HN 0.539 nan 8.310 nan 0.000 0.474 33 L N 5.439 126.472 121.223 -0.317 0.000 2.264 33 L HA 0.521 4.863 4.340 0.004 0.000 0.289 33 L C 0.631 177.218 176.870 -0.473 0.000 1.044 33 L CA -0.619 53.956 54.840 -0.442 0.000 0.807 33 L CB 0.878 42.500 42.059 -0.728 0.000 1.192 33 L HN 0.650 nan 8.230 nan 0.000 0.425 38 G N 0.540 109.125 108.800 -0.357 0.000 2.213 38 G HA2 -0.071 3.891 3.960 0.004 0.000 0.226 38 G HA3 -0.071 3.891 3.960 0.004 0.000 0.226 38 G C -0.195 174.701 174.900 -0.005 0.000 0.992 38 G CA 0.631 45.643 45.100 -0.147 0.000 0.632 38 G HN 1.979 nan 8.290 nan 0.000 0.511 39 Y N -2.530 117.749 120.300 -0.035 0.000 2.687 39 Y HA 0.665 5.218 4.550 0.003 0.000 0.338 39 Y C -0.456 175.469 175.900 0.041 0.000 1.189 39 Y CA -1.374 56.715 58.100 -0.019 0.000 1.097 39 Y CB 0.055 38.502 38.460 -0.021 0.000 1.342 39 Y HN 0.453 nan 8.280 nan 0.000 0.461 40 H N 2.546 121.638 119.070 0.037 0.000 2.929 40 H HA 0.310 4.868 4.556 0.003 0.000 0.317 40 H C -0.070 175.349 175.328 0.153 0.000 1.031 40 H CA 0.372 56.385 56.048 -0.059 0.000 1.466 40 H CB 0.512 30.186 29.762 -0.147 0.000 1.482 40 H HN 0.658 nan 8.280 nan 0.000 0.561 41 F N 1.138 120.776 119.950 -0.520 0.000 2.831 41 F HA 0.440 4.969 4.527 0.004 0.000 0.334 41 F C -0.556 174.995 175.800 -0.414 0.000 1.071 41 F CA -0.840 56.988 58.000 -0.287 0.000 1.172 41 F CB -0.143 38.827 39.000 -0.051 0.000 1.054 41 F HN 0.460 nan 8.300 nan 0.000 0.572 42 c N 0.588 118.348 118.600 -1.399 0.000 3.307 42 c HA 0.747 5.320 4.570 0.004 0.000 0.333 42 c C 0.638 174.466 174.090 -0.438 0.000 1.291 42 c CA -0.602 55.299 56.329 -0.714 0.000 1.273 42 c CB 1.152 43.282 42.510 -0.633 0.000 1.580 42 c HN 0.707 nan 8.230 nan 0.000 0.481 43 G N 0.180 108.967 108.800 -0.022 0.000 2.535 43 G HA2 0.782 4.745 3.960 0.004 0.000 0.303 43 G HA3 0.782 4.745 3.960 0.004 0.000 0.303 43 G C -0.220 174.702 174.900 0.038 0.000 1.237 43 G CA 0.261 45.456 45.100 0.158 0.000 0.986 43 G HN 1.409 nan 8.290 nan 0.000 0.494 44 G N -1.732 107.129 108.800 0.101 0.000 2.623 44 G HA2 0.520 4.482 3.960 0.004 0.000 0.290 44 G HA3 0.520 4.482 3.960 0.004 0.000 0.290 44 G C -1.302 173.686 174.900 0.147 0.000 1.437 44 G CA -0.350 44.802 45.100 0.088 0.000 0.798 44 G HN 0.804 nan 8.290 nan 0.000 0.488 45 S N -0.451 115.343 115.700 0.156 0.000 2.502 45 S HA 0.496 4.968 4.470 0.004 0.000 0.304 45 S C -0.593 174.116 174.600 0.182 0.000 1.097 45 S CA -0.493 57.833 58.200 0.211 0.000 1.045 45 S CB 1.668 64.978 63.200 0.184 0.000 1.019 45 S HN 0.707 nan 8.310 nan 0.000 0.481 46 L N 4.992 126.338 121.223 0.206 0.000 2.361 46 L HA 0.397 4.739 4.340 0.004 0.000 0.278 46 L C 0.615 177.574 176.870 0.149 0.000 1.113 46 L CA 0.321 55.263 54.840 0.168 0.000 0.849 46 L CB 0.069 42.224 42.059 0.159 0.000 1.155 46 L HN 0.808 nan 8.230 nan 0.000 0.452 47 I N 0.920 121.575 120.570 0.141 0.000 4.057 47 I HA 0.438 4.610 4.170 0.004 0.000 0.334 47 I C -0.241 175.939 176.117 0.105 0.000 1.308 47 I CA -0.277 61.085 61.300 0.103 0.000 1.125 47 I CB -0.183 37.866 38.000 0.082 0.000 1.034 47 I HN 0.703 nan 8.210 nan 0.000 0.401 48 N N -0.610 118.175 118.700 0.141 0.000 3.356 48 N HA 0.069 4.811 4.740 0.004 0.000 0.246 48 N C 0.394 175.983 175.510 0.132 0.000 1.480 48 N CA -0.106 53.022 53.050 0.129 0.000 0.877 48 N CB 0.540 39.114 38.487 0.145 0.000 1.431 48 N HN -0.099 nan 8.380 nan 0.000 0.500 49 S N -1.359 114.402 115.700 0.103 0.000 2.465 49 S HA -0.177 4.295 4.470 0.004 0.000 0.241 49 S C 0.706 175.332 174.600 0.043 0.000 1.000 49 S CA 1.273 59.514 58.200 0.069 0.000 0.964 49 S CB -0.499 62.731 63.200 0.051 0.000 0.763 49 S HN 0.638 nan 8.310 nan 0.000 0.512 50 Q N -1.383 118.451 119.800 0.057 0.000 2.164 50 Q HA 0.313 4.656 4.340 0.004 0.000 0.226 50 Q C -1.072 174.741 176.000 -0.312 0.000 0.813 50 Q CA -0.256 55.470 55.803 -0.129 0.000 0.978 50 Q CB 0.626 29.249 28.738 -0.192 0.000 1.149 50 Q HN 0.622 nan 8.270 nan 0.000 0.489 51 W N 0.312 121.617 121.300 0.009 0.000 2.785 51 W HA 0.581 5.243 4.660 0.004 0.000 0.333 51 W C -0.838 175.694 176.519 0.022 0.000 1.062 51 W CA -0.676 56.673 57.345 0.005 0.000 1.233 51 W CB 1.512 30.963 29.460 -0.016 0.000 1.413 51 W HN -0.342 nan 8.180 nan 0.000 0.489 52 V N 3.775 123.840 119.914 0.250 0.000 2.604 52 V HA 0.523 4.645 4.120 0.004 0.000 0.305 52 V C -0.774 175.442 176.094 0.203 0.000 1.043 52 V CA -1.149 61.260 62.300 0.182 0.000 0.888 52 V CB 1.819 33.705 31.823 0.105 0.000 0.995 52 V HN 0.328 nan 8.190 nan 0.000 0.429 53 V N 4.255 124.268 119.914 0.164 0.000 2.547 53 V HA 0.888 5.010 4.120 0.004 0.000 0.299 53 V C -0.027 176.134 176.094 0.110 0.000 1.040 53 V CA 0.519 62.909 62.300 0.150 0.000 0.913 53 V CB 1.964 33.870 31.823 0.138 0.000 0.992 53 V HN 1.036 nan 8.190 nan 0.000 0.449 54 S N 3.922 119.673 115.700 0.085 0.000 2.843 54 S HA 0.852 5.324 4.470 0.004 0.000 0.301 54 S C -0.557 174.037 174.600 -0.011 0.000 1.206 54 S CA -0.049 58.169 58.200 0.030 0.000 0.875 54 S CB 1.488 64.689 63.200 0.003 0.000 1.248 54 S HN 1.563 nan 8.310 nan 0.000 0.555 55 A N 0.678 123.448 122.820 -0.084 0.000 2.327 55 A HA 0.722 5.044 4.320 0.004 0.000 0.283 55 A C 1.182 178.653 177.584 -0.189 0.000 1.127 55 A CA 0.223 52.174 52.037 -0.144 0.000 0.810 55 A CB 0.321 19.157 19.000 -0.272 0.000 1.066 55 A HN 1.328 nan 8.150 nan 0.000 0.492 56 A N 1.252 123.891 122.820 -0.301 0.000 1.972 56 A HA -0.156 4.166 4.320 0.004 0.000 0.219 56 A C 1.759 179.136 177.584 -0.346 0.000 1.169 56 A CA 1.729 53.487 52.037 -0.465 0.000 0.635 56 A CB -0.984 17.338 19.000 -1.132 0.000 0.810 56 A HN 1.096 nan 8.150 nan 0.000 0.446 57 H N -2.042 116.857 119.070 -0.286 0.000 2.561 57 H HA -0.034 4.524 4.556 0.003 0.000 0.278 57 H C 1.199 176.585 175.328 0.098 0.000 1.014 57 H CA 1.267 57.329 56.048 0.024 0.000 1.211 57 H CB -0.577 29.257 29.762 0.119 0.000 1.365 57 H HN 0.400 nan 8.280 nan 0.000 0.594 58 c N 1.261 119.794 118.600 -0.112 0.000 2.626 58 c HA 0.077 4.649 4.570 0.004 0.000 0.266 58 c C 0.794 174.986 174.090 0.170 0.000 1.317 58 c CA -0.728 55.631 56.329 0.049 0.000 1.716 58 c CB -2.255 40.231 42.510 -0.041 0.000 1.819 58 c HN 0.572 nan 8.230 nan 0.000 0.578 59 Y N 2.986 123.314 120.300 0.045 0.000 2.597 59 Y HA 0.328 4.880 4.550 0.003 0.000 0.336 59 Y C 0.232 176.134 175.900 0.003 0.000 1.216 59 Y CA 0.737 58.861 58.100 0.038 0.000 1.463 59 Y CB 0.129 38.600 38.460 0.020 0.000 1.303 59 Y HN 0.285 nan 8.280 nan 0.000 0.576 60 K N 3.140 122.797 120.400 -1.239 0.000 2.578 60 K HA 0.423 4.745 4.320 0.004 0.000 0.269 60 K C -1.386 174.673 176.600 -0.901 0.000 0.941 60 K CA -0.630 55.048 56.287 -1.015 0.000 0.847 60 K CB 1.481 33.531 32.500 -0.750 0.000 1.397 60 K HN 0.673 nan 8.250 nan 0.000 0.422 61 S N 0.242 115.603 115.700 -0.565 0.000 2.601 61 S HA 0.516 4.988 4.470 0.004 0.000 0.271 61 S C 0.271 174.734 174.600 -0.229 0.000 1.305 61 S CA 0.421 58.463 58.200 -0.263 0.000 1.022 61 S CB 1.285 64.414 63.200 -0.118 0.000 0.940 61 S HN 0.981 nan 8.310 nan 0.000 0.525 62 G N 1.424 110.138 108.800 -0.144 0.000 2.248 62 G HA2 -0.209 3.753 3.960 0.004 0.000 0.263 62 G HA3 -0.209 3.753 3.960 0.004 0.000 0.263 62 G C -0.191 174.623 174.900 -0.143 0.000 1.082 62 G CA -0.424 44.596 45.100 -0.133 0.000 0.863 62 G HN 0.616 nan 8.290 nan 0.000 0.495 63 I N 0.158 120.668 120.570 -0.100 0.000 2.395 63 I HA 0.305 4.478 4.170 0.004 0.000 0.289 63 I C 0.660 176.744 176.117 -0.054 0.000 1.023 63 I CA -0.152 61.126 61.300 -0.037 0.000 1.350 63 I CB 1.519 39.532 38.000 0.021 0.000 1.409 63 I HN 0.319 nan 8.210 nan 0.000 0.507 64 Q N 5.854 125.610 119.800 -0.073 0.000 2.331 64 Q HA 0.447 4.790 4.340 0.004 0.000 0.267 64 Q C -1.494 174.444 176.000 -0.105 0.000 1.006 64 Q CA -0.713 55.031 55.803 -0.097 0.000 0.818 64 Q CB 2.187 30.836 28.738 -0.148 0.000 1.276 64 Q HN 0.487 nan 8.270 nan 0.000 0.450 65 V N 4.812 124.686 119.914 -0.067 0.000 2.498 65 V HA 0.376 4.499 4.120 0.004 0.000 0.279 65 V C -0.070 176.007 176.094 -0.028 0.000 1.048 65 V CA -0.226 62.045 62.300 -0.048 0.000 0.967 65 V CB 1.175 32.988 31.823 -0.016 0.000 0.988 65 V HN 0.723 nan 8.190 nan 0.000 0.473 66 R N 5.583 126.057 120.500 -0.044 0.000 2.337 66 R HA 0.618 4.961 4.340 0.004 0.000 0.319 66 R C -0.965 175.398 176.300 0.105 0.000 0.954 66 R CA -0.476 55.646 56.100 0.035 0.000 0.840 66 R CB 1.235 31.427 30.300 -0.181 0.000 1.164 66 R HN 0.587 nan 8.270 nan 0.000 0.472 70 E N 0.520 120.829 120.200 0.182 0.000 2.301 70 E HA 0.397 4.749 4.350 0.004 0.000 0.275 70 E C 0.053 176.851 176.600 0.330 0.000 1.030 70 E CA -0.205 56.324 56.400 0.216 0.000 0.852 70 E CB 2.607 32.377 29.700 0.116 0.000 1.060 70 E HN 0.226 nan 8.360 nan 0.000 0.401 71 D N 1.140 121.696 120.400 0.260 0.000 3.137 71 D HA -0.067 4.575 4.640 0.004 0.000 0.236 71 D C -0.050 176.455 176.300 0.341 0.000 1.557 71 D CA -0.111 54.064 54.000 0.292 0.000 1.305 71 D CB 0.233 41.117 40.800 0.141 0.000 1.065 71 D HN 0.246 nan 8.370 nan 0.000 0.290 72 N N 1.367 120.175 118.700 0.179 0.000 2.402 72 N HA 0.052 4.794 4.740 0.004 0.000 0.252 72 N C 1.263 176.785 175.510 0.021 0.000 1.118 72 N CA -0.058 53.069 53.050 0.128 0.000 0.945 72 N CB 0.481 39.017 38.487 0.081 0.000 1.147 72 N HN 0.449 nan 8.380 nan 0.000 0.495 73 I N 0.262 120.750 120.570 -0.137 0.000 3.083 73 I HA -0.027 4.146 4.170 0.004 0.000 0.273 73 I C 0.592 176.615 176.117 -0.157 0.000 1.297 73 I CA 0.649 61.757 61.300 -0.321 0.000 1.452 73 I CB -0.130 37.421 38.000 -0.748 0.000 1.078 73 I HN 0.215 nan 8.210 nan 0.000 0.484 74 N N 0.649 119.310 118.700 -0.066 0.000 2.220 74 N HA 0.246 4.988 4.740 0.004 0.000 0.195 74 N C -0.263 175.252 175.510 0.008 0.000 1.123 74 N CA 0.275 53.309 53.050 -0.027 0.000 0.874 74 N CB 1.534 40.016 38.487 -0.009 0.000 0.995 74 N HN 0.170 nan 8.380 nan 0.000 0.498 75 V N 1.194 121.121 119.914 0.022 0.000 2.656 75 V HA 0.338 4.460 4.120 0.004 0.000 0.307 75 V C -0.050 176.074 176.094 0.051 0.000 1.051 75 V CA -0.872 61.450 62.300 0.035 0.000 0.893 75 V CB 2.668 34.509 31.823 0.032 0.000 0.999 75 V HN -0.291 nan 8.190 nan 0.000 0.426 76 V N 4.450 124.395 119.914 0.052 0.000 2.405 76 V HA 0.209 4.332 4.120 0.004 0.000 0.264 76 V C 0.914 177.013 176.094 0.009 0.000 1.048 76 V CA 0.268 62.590 62.300 0.037 0.000 0.966 76 V CB 0.716 32.549 31.823 0.017 0.000 1.015 76 V HN 1.027 nan 8.190 nan 0.000 0.477 77 E N 3.321 123.525 120.200 0.006 0.000 2.447 77 E HA 0.293 4.645 4.350 0.004 0.000 0.204 77 E C 1.570 178.163 176.600 -0.012 0.000 0.977 77 E CA 0.666 57.070 56.400 0.005 0.000 0.950 77 E CB 0.902 30.616 29.700 0.023 0.000 0.975 77 E HN 1.002 nan 8.360 nan 0.000 0.496 78 G N 1.112 109.891 108.800 -0.036 0.000 2.367 78 G HA2 -0.157 3.805 3.960 0.004 0.000 0.181 78 G HA3 -0.157 3.805 3.960 0.004 0.000 0.181 78 G C 0.544 175.411 174.900 -0.054 0.000 1.000 78 G CA -0.299 44.773 45.100 -0.047 0.000 0.693 78 G HN 0.112 nan 8.290 nan 0.000 0.480 79 N N 0.848 119.523 118.700 -0.042 0.000 2.200 79 N HA 0.189 4.932 4.740 0.004 0.000 0.224 79 N C -0.285 175.199 175.510 -0.043 0.000 1.179 79 N CA 0.112 53.142 53.050 -0.033 0.000 0.877 79 N CB 0.937 39.422 38.487 -0.003 0.000 1.072 79 N HN 0.489 nan 8.380 nan 0.000 0.519 80 E N 0.938 121.079 120.200 -0.099 0.000 2.319 80 E HA 0.267 4.620 4.350 0.004 0.000 0.268 80 E C -0.275 176.207 176.600 -0.197 0.000 1.050 80 E CA 0.082 56.413 56.400 -0.114 0.000 0.878 80 E CB 1.142 30.719 29.700 -0.204 0.000 1.066 80 E HN 0.030 nan 8.360 nan 0.000 0.406 81 Q N 1.216 120.984 119.800 -0.055 0.000 2.304 81 Q HA 0.426 4.768 4.340 0.004 0.000 0.270 81 Q C -1.344 174.782 176.000 0.209 0.000 1.035 81 Q CA -0.666 55.120 55.803 -0.028 0.000 0.781 81 Q CB 1.433 30.181 28.738 0.017 0.000 1.261 81 Q HN 0.359 nan 8.270 nan 0.000 0.444 82 F N 3.506 123.440 119.950 -0.026 0.000 2.403 82 F HA 0.537 5.066 4.527 0.004 0.000 0.355 82 F C -0.245 175.533 175.800 -0.036 0.000 1.119 82 F CA -1.163 56.816 58.000 -0.035 0.000 1.007 82 F CB 0.782 39.759 39.000 -0.038 0.000 1.194 82 F HN 0.342 nan 8.300 nan 0.000 0.443 83 I N 2.415 123.060 120.570 0.124 0.000 2.468 83 I HA 0.257 4.429 4.170 0.004 0.000 0.285 83 I C -0.007 176.109 176.117 -0.001 0.000 1.039 83 I CA -0.557 60.769 61.300 0.043 0.000 1.074 83 I CB 1.916 39.927 38.000 0.017 0.000 1.228 83 I HN 0.313 nan 8.210 nan 0.000 0.436 84 S N 3.872 119.562 115.700 -0.016 0.000 2.573 84 S HA 0.369 4.841 4.470 0.004 0.000 0.277 84 S C 0.460 175.027 174.600 -0.057 0.000 1.346 84 S CA -0.673 57.503 58.200 -0.040 0.000 1.034 84 S CB 1.024 64.201 63.200 -0.038 0.000 0.879 84 S HN 0.712 nan 8.310 nan 0.000 0.528 85 A N 1.781 124.565 122.820 -0.060 0.000 2.401 85 A HA 0.429 4.751 4.320 0.004 0.000 0.259 85 A C 1.244 178.783 177.584 -0.075 0.000 1.103 85 A CA -0.302 51.690 52.037 -0.075 0.000 0.789 85 A CB 0.120 19.091 19.000 -0.048 0.000 1.035 85 A HN 0.896 nan 8.150 nan 0.000 0.491 86 S N 1.346 116.981 115.700 -0.108 0.000 2.470 86 S HA 0.151 4.623 4.470 0.004 0.000 0.222 86 S C 0.540 175.105 174.600 -0.058 0.000 1.024 86 S CA 0.673 58.822 58.200 -0.085 0.000 0.931 86 S CB -0.259 62.876 63.200 -0.109 0.000 0.791 86 S HN 0.935 nan 8.310 nan 0.000 0.513 87 K N -0.079 120.279 120.400 -0.070 0.000 2.568 87 K HA 0.625 4.947 4.320 0.004 0.000 0.273 87 K C -1.741 174.883 176.600 0.040 0.000 0.951 87 K CA -0.680 55.608 56.287 0.002 0.000 0.854 87 K CB 1.514 34.027 32.500 0.021 0.000 1.424 87 K HN -0.041 nan 8.250 nan 0.000 0.427 88 S N 1.235 117.009 115.700 0.123 0.000 2.536 88 S HA 0.630 5.102 4.470 0.004 0.000 0.298 88 S C -0.717 174.004 174.600 0.202 0.000 1.083 88 S CA -0.818 57.496 58.200 0.190 0.000 0.995 88 S CB 0.799 64.162 63.200 0.271 0.000 1.058 88 S HN 0.510 nan 8.310 nan 0.000 0.488 89 I N 2.220 122.933 120.570 0.238 0.000 2.503 89 I HA 0.290 4.462 4.170 0.004 0.000 0.282 89 I C -0.828 175.455 176.117 0.276 0.000 1.059 89 I CA -0.621 60.820 61.300 0.235 0.000 1.081 89 I CB 1.652 39.804 38.000 0.254 0.000 1.210 89 I HN 0.267 nan 8.210 nan 0.000 0.450 90 V N 5.206 125.215 119.914 0.158 0.000 2.649 90 V HA 0.110 4.232 4.120 0.004 0.000 0.292 90 V C 0.684 176.854 176.094 0.127 0.000 1.055 90 V CA -0.403 61.958 62.300 0.102 0.000 1.023 90 V CB 1.016 32.824 31.823 -0.023 0.000 0.992 90 V HN 0.613 nan 8.190 nan 0.000 0.480 91 H N 8.054 127.074 119.070 -0.084 0.000 3.094 91 H HA 0.003 4.562 4.556 0.005 0.000 0.320 91 H C -1.436 173.801 175.328 -0.152 0.000 1.000 91 H CA -0.776 55.034 56.048 -0.396 0.000 1.413 91 H CB 1.535 30.898 29.762 -0.665 0.000 1.405 91 H HN 0.423 nan 8.280 nan 0.000 0.586 92 P HA -0.093 nan 4.420 nan 0.000 0.218 92 P C 0.630 177.920 177.300 -0.018 0.000 1.149 92 P CA 0.907 63.905 63.100 -0.171 0.000 0.817 92 P CB 0.362 31.949 31.700 -0.187 0.000 0.785 93 S N -1.467 114.312 115.700 0.131 0.000 2.583 93 S HA 0.079 4.552 4.470 0.004 0.000 0.239 93 S C 0.225 174.933 174.600 0.179 0.000 0.966 93 S CA -0.594 57.709 58.200 0.171 0.000 0.973 93 S CB -0.985 62.327 63.200 0.186 0.000 0.794 93 S HN 0.118 nan 8.310 nan 0.000 0.463 94 Y N 3.870 124.207 120.300 0.061 0.000 2.544 94 Y HA 0.267 4.818 4.550 0.003 0.000 0.330 94 Y C 0.096 175.991 175.900 -0.010 0.000 1.136 94 Y CA -0.763 57.340 58.100 0.005 0.000 1.417 94 Y CB 0.167 38.627 38.460 0.001 0.000 1.229 94 Y HN 0.087 nan 8.280 nan 0.000 0.532 95 N N 3.888 122.256 118.700 -0.553 0.000 2.444 95 N HA 0.067 4.809 4.740 0.004 0.000 0.262 95 N C 0.273 175.183 175.510 -1.000 0.000 0.974 95 N CA 0.269 52.946 53.050 -0.622 0.000 0.933 95 N CB 1.404 39.713 38.487 -0.298 0.000 1.137 95 N HN 0.809 nan 8.380 nan 0.000 0.498 96 S N 2.964 118.064 115.700 -0.999 0.000 2.447 96 S HA -0.077 4.395 4.470 0.004 0.000 0.233 96 S C 1.208 175.616 174.600 -0.319 0.000 1.006 96 S CA 0.724 58.551 58.200 -0.622 0.000 0.957 96 S CB -0.204 62.858 63.200 -0.230 0.000 0.773 96 S HN 0.664 nan 8.310 nan 0.000 0.507 97 N N 1.382 119.905 118.700 -0.294 0.000 2.250 97 N HA -0.038 4.704 4.740 0.004 0.000 0.181 97 N C 1.655 177.007 175.510 -0.263 0.000 1.017 97 N CA 1.540 54.455 53.050 -0.225 0.000 0.866 97 N CB -0.127 38.255 38.487 -0.176 0.000 0.985 97 N HN 0.707 nan 8.380 nan 0.000 0.429 98 T N -1.957 112.432 114.554 -0.275 0.000 3.040 98 T HA 0.214 4.567 4.350 0.004 0.000 0.250 98 T C 0.778 175.277 174.700 -0.335 0.000 1.058 98 T CA -0.231 61.699 62.100 -0.284 0.000 0.988 98 T CB 0.256 69.014 68.868 -0.184 0.000 0.993 98 T HN -0.004 nan 8.240 nan 0.000 0.519 99 L N 1.038 122.091 121.223 -0.283 0.000 4.179 99 L HA -0.138 4.205 4.340 0.004 0.000 0.418 99 L C 0.167 177.064 176.870 0.045 0.000 1.168 99 L CA 0.137 54.915 54.840 -0.103 0.000 0.972 99 L CB -2.597 39.292 42.059 -0.283 0.000 2.005 99 L HN 0.470 nan 8.230 nan 0.000 0.935 100 N N 1.565 120.251 118.700 -0.023 0.000 2.483 100 N HA 0.188 4.930 4.740 0.004 0.000 0.264 100 N C 0.593 176.171 175.510 0.113 0.000 1.197 100 N CA 0.917 53.996 53.050 0.049 0.000 0.927 100 N CB 0.073 38.562 38.487 0.003 0.000 1.065 100 N HN 0.347 nan 8.380 nan 0.000 0.461 101 N N 0.656 119.425 118.700 0.115 0.000 2.746 101 N HA -0.213 4.530 4.740 0.004 0.000 0.250 101 N C -1.549 173.950 175.510 -0.018 0.000 1.055 101 N CA 0.434 53.473 53.050 -0.017 0.000 0.699 101 N CB -0.942 37.465 38.487 -0.134 0.000 0.919 101 N HN 0.568 nan 8.380 nan 0.000 0.548 102 D N 1.184 121.605 120.400 0.035 0.000 2.619 102 D HA 0.366 5.008 4.640 0.004 0.000 0.224 102 D C -0.407 175.781 176.300 -0.185 0.000 1.133 102 D CA 0.069 54.056 54.000 -0.022 0.000 1.017 102 D CB 0.010 40.918 40.800 0.180 0.000 1.077 102 D HN 0.509 nan 8.370 nan 0.000 0.503 103 I N 2.221 122.600 120.570 -0.317 0.000 2.802 103 I HA 0.458 4.631 4.170 0.004 0.000 0.298 103 I C -1.460 174.598 176.117 -0.098 0.000 1.176 103 I CA -0.959 60.191 61.300 -0.250 0.000 1.025 103 I CB 1.567 39.259 38.000 -0.514 0.000 1.243 103 I HN 0.199 nan 8.210 nan 0.000 0.424 104 M N 6.084 125.730 119.600 0.076 0.000 2.520 104 M HA 0.555 5.038 4.480 0.004 0.000 0.280 104 M C -2.454 174.006 176.300 0.267 0.000 1.232 104 M CA -0.813 54.616 55.300 0.215 0.000 0.892 104 M CB 2.177 34.845 32.600 0.114 0.000 1.728 104 M HN 0.372 nan 8.290 nan 0.000 0.475 105 L N 2.967 124.386 121.223 0.327 0.000 2.334 105 L HA 0.716 5.059 4.340 0.004 0.000 0.276 105 L C -1.030 176.052 176.870 0.352 0.000 1.014 105 L CA -0.711 54.318 54.840 0.315 0.000 0.815 105 L CB 1.936 44.099 42.059 0.173 0.000 1.268 105 L HN 0.746 nan 8.230 nan 0.000 0.428 106 I N 3.328 124.088 120.570 0.317 0.000 2.447 106 I HA 0.367 4.539 4.170 0.004 0.000 0.287 106 I C -0.219 175.816 176.117 -0.137 0.000 1.023 106 I CA -0.762 60.609 61.300 0.119 0.000 1.083 106 I CB 1.847 39.891 38.000 0.073 0.000 1.245 106 I HN 0.474 nan 8.210 nan 0.000 0.434 107 K N 6.865 126.955 120.400 -0.517 0.000 2.130 107 K HA 0.600 4.923 4.320 0.004 0.000 0.268 107 K C -0.980 175.333 176.600 -0.478 0.000 0.983 107 K CA -0.594 55.090 56.287 -1.005 0.000 0.893 107 K CB 1.190 32.834 32.500 -1.427 0.000 1.066 107 K HN 0.543 nan 8.250 nan 0.000 0.450 108 L N 4.954 125.926 121.223 -0.418 0.000 2.350 108 L HA 0.225 4.567 4.340 0.004 0.000 0.275 108 L C 1.530 178.280 176.870 -0.200 0.000 1.099 108 L CA -0.388 54.318 54.840 -0.223 0.000 0.808 108 L CB 1.221 43.188 42.059 -0.152 0.000 1.149 108 L HN 0.781 nan 8.230 nan 0.000 0.442 109 K N 0.600 120.924 120.400 -0.127 0.000 2.211 109 K HA -0.029 4.293 4.320 0.004 0.000 0.203 109 K C 0.438 176.990 176.600 -0.079 0.000 1.050 109 K CA 0.810 57.038 56.287 -0.098 0.000 0.945 109 K CB 0.019 32.480 32.500 -0.064 0.000 0.732 109 K HN 0.615 nan 8.250 nan 0.000 0.451 110 S N -0.241 115.418 115.700 -0.068 0.000 2.570 110 S HA 0.704 5.176 4.470 0.004 0.000 0.286 110 S C -0.590 173.980 174.600 -0.051 0.000 1.099 110 S CA -0.925 57.246 58.200 -0.049 0.000 0.913 110 S CB 1.910 65.092 63.200 -0.029 0.000 1.085 110 S HN 0.298 nan 8.310 nan 0.000 0.480 111 A N 1.295 124.094 122.820 -0.035 0.000 2.425 111 A HA 0.685 5.008 4.320 0.004 0.000 0.249 111 A C 0.760 178.338 177.584 -0.009 0.000 1.084 111 A CA -0.110 51.913 52.037 -0.023 0.000 0.781 111 A CB -0.526 18.472 19.000 -0.004 0.000 1.019 111 A HN 1.625 nan 8.150 nan 0.000 0.490 112 A N 2.047 124.868 122.820 0.002 0.000 2.425 112 A HA 0.493 4.815 4.320 0.004 0.000 0.242 112 A C 0.661 178.255 177.584 0.016 0.000 1.077 112 A CA -0.043 52.002 52.037 0.013 0.000 0.781 112 A CB -0.108 18.909 19.000 0.029 0.000 1.020 112 A HN 1.054 nan 8.150 nan 0.000 0.494 113 S N 1.841 117.548 115.700 0.012 0.000 2.400 113 S HA 0.377 4.849 4.470 0.004 0.000 0.295 113 S C -0.242 174.370 174.600 0.020 0.000 1.113 113 S CA -0.478 57.729 58.200 0.012 0.000 1.064 113 S CB -0.164 63.037 63.200 0.003 0.000 0.990 113 S HN 0.454 nan 8.310 nan 0.000 0.502 114 L N 4.253 125.492 121.223 0.027 0.000 2.395 114 L HA 0.533 4.875 4.340 0.004 0.000 0.269 114 L C 0.592 177.479 176.870 0.028 0.000 1.133 114 L CA 0.427 55.288 54.840 0.035 0.000 0.812 114 L CB 0.209 42.293 42.059 0.042 0.000 1.125 114 L HN 0.944 nan 8.230 nan 0.000 0.452 115 N N -2.128 116.591 118.700 0.032 0.000 3.465 115 N HA 0.167 4.909 4.740 0.004 0.000 0.332 115 N C 0.202 175.730 175.510 0.030 0.000 1.492 115 N CA -0.085 52.981 53.050 0.026 0.000 0.867 115 N CB 0.180 38.678 38.487 0.018 0.000 1.899 115 N HN 0.217 nan 8.380 nan 0.000 0.502 116 S N -0.945 114.770 115.700 0.025 0.000 2.402 116 S HA -0.008 4.464 4.470 0.004 0.000 0.229 116 S C 1.492 176.109 174.600 0.027 0.000 1.021 116 S CA 0.752 58.969 58.200 0.027 0.000 0.974 116 S CB -0.345 62.868 63.200 0.021 0.000 0.800 116 S HN 0.497 nan 8.310 nan 0.000 0.484 117 R N 0.457 120.970 120.500 0.021 0.000 2.254 117 R HA 0.417 4.759 4.340 0.004 0.000 0.195 117 R C -0.365 175.948 176.300 0.022 0.000 0.957 117 R CA 0.171 56.281 56.100 0.016 0.000 1.024 117 R CB 0.118 30.426 30.300 0.013 0.000 0.952 117 R HN 0.328 nan 8.270 nan 0.000 0.484 118 V N 0.562 120.496 119.914 0.033 0.000 2.409 118 V HA 0.775 4.897 4.120 0.004 0.000 0.290 118 V C -0.847 175.284 176.094 0.061 0.000 1.017 118 V CA -0.884 61.444 62.300 0.047 0.000 0.841 118 V CB 1.371 33.219 31.823 0.043 0.000 1.003 118 V HN 0.190 nan 8.190 nan 0.000 0.426 119 A N 3.580 126.453 122.820 0.088 0.000 2.539 119 A HA 0.926 5.248 4.320 0.004 0.000 0.296 119 A C -0.117 177.558 177.584 0.152 0.000 1.073 119 A CA -0.478 51.623 52.037 0.108 0.000 0.700 119 A CB 2.021 21.089 19.000 0.113 0.000 1.296 119 A HN 0.911 nan 8.150 nan 0.000 0.405 120 S N 0.435 116.211 115.700 0.126 0.000 2.610 120 S HA 0.657 5.129 4.470 0.004 0.000 0.273 120 S C -0.161 174.499 174.600 0.099 0.000 1.274 120 S CA -0.375 57.902 58.200 0.128 0.000 1.023 120 S CB 0.994 64.249 63.200 0.092 0.000 0.962 120 S HN 1.056 nan 8.310 nan 0.000 0.523 121 I N 1.452 122.037 120.570 0.026 0.000 2.437 121 I HA 0.420 4.592 4.170 0.004 0.000 0.298 121 I C -0.008 176.054 176.117 -0.090 0.000 0.984 121 I CA -0.161 61.049 61.300 -0.150 0.000 1.214 121 I CB 1.658 39.315 38.000 -0.571 0.000 1.365 121 I HN 0.786 nan 8.210 nan 0.000 0.469 122 S N 6.664 122.312 115.700 -0.087 0.000 2.565 122 S HA 0.433 4.905 4.470 0.004 0.000 0.276 122 S C -0.056 174.514 174.600 -0.051 0.000 1.326 122 S CA -0.572 57.599 58.200 -0.049 0.000 1.045 122 S CB 0.337 63.514 63.200 -0.038 0.000 0.918 122 S HN 0.461 nan 8.310 nan 0.000 0.505 123 L N 4.296 125.505 121.223 -0.022 0.000 2.436 123 L HA 0.322 4.664 4.340 0.004 0.000 0.265 123 L C -1.770 175.095 176.870 -0.008 0.000 1.168 123 L CA -1.831 53.007 54.840 -0.005 0.000 0.815 123 L CB 0.095 42.162 42.059 0.012 0.000 1.109 123 L HN 0.388 nan 8.230 nan 0.000 0.462 124 P HA 0.150 nan 4.420 nan 0.000 0.274 124 P C -0.556 176.740 177.300 -0.007 0.000 1.231 124 P CA -0.319 62.774 63.100 -0.011 0.000 0.790 124 P CB 0.912 32.604 31.700 -0.012 0.000 0.951 128 c N 2.131 120.698 118.600 -0.055 0.000 2.605 128 c HA 0.773 5.345 4.570 0.004 0.000 0.404 128 c C 1.493 175.513 174.090 -0.117 0.000 1.284 128 c CA -0.078 56.201 56.329 -0.082 0.000 2.199 128 c CB -0.249 42.215 42.510 -0.077 0.000 2.647 128 c HN 1.029 nan 8.230 nan 0.000 0.604 129 A N 3.119 125.829 122.820 -0.182 0.000 2.313 129 A HA 0.605 4.928 4.320 0.004 0.000 0.261 129 A C 0.375 177.837 177.584 -0.204 0.000 1.090 129 A CA -0.027 51.890 52.037 -0.200 0.000 0.807 129 A CB 0.246 19.082 19.000 -0.274 0.000 1.055 129 A HN 0.899 nan 8.150 nan 0.000 0.492 133 G N 0.691 109.453 108.800 -0.063 0.000 2.254 133 G HA2 -0.084 3.878 3.960 0.004 0.000 0.225 133 G HA3 -0.084 3.878 3.960 0.004 0.000 0.225 133 G C 0.523 175.387 174.900 -0.060 0.000 1.003 133 G CA 0.530 45.598 45.100 -0.054 0.000 0.622 133 G HN 1.783 nan 8.290 nan 0.000 0.507 134 T N 1.830 116.338 114.554 -0.077 0.000 2.888 134 T HA 0.441 4.793 4.350 0.004 0.000 0.301 134 T C 0.293 174.952 174.700 -0.068 0.000 1.001 134 T CA 0.507 62.563 62.100 -0.074 0.000 1.147 134 T CB 1.607 70.416 68.868 -0.098 0.000 0.931 134 T HN 0.467 nan 8.240 nan 0.000 0.541 135 Q N 1.594 121.368 119.800 -0.043 0.000 2.288 135 Q HA 0.415 4.757 4.340 0.004 0.000 0.254 135 Q C -0.955 175.030 176.000 -0.025 0.000 0.932 135 Q CA -0.137 55.650 55.803 -0.026 0.000 0.902 135 Q CB 0.388 29.127 28.738 0.002 0.000 1.203 135 Q HN 0.833 nan 8.270 nan 0.000 0.415 136 c N 2.607 121.193 118.600 -0.023 0.000 2.913 136 c HA 0.686 5.258 4.570 0.004 0.000 0.322 136 c C -1.117 172.981 174.090 0.013 0.000 1.292 136 c CA -1.027 55.290 56.329 -0.020 0.000 1.649 136 c CB 1.232 43.710 42.510 -0.055 0.000 2.139 136 c HN 0.849 nan 8.230 nan 0.000 0.475 137 L N 2.180 123.420 121.223 0.029 0.000 2.305 137 L HA 0.729 5.071 4.340 0.004 0.000 0.284 137 L C -0.869 176.017 176.870 0.028 0.000 1.013 137 L CA 0.047 54.919 54.840 0.054 0.000 0.819 137 L CB 0.341 42.454 42.059 0.090 0.000 1.227 137 L HN 0.578 nan 8.230 nan 0.000 0.417 138 I N 4.229 124.799 120.570 -0.000 0.000 2.441 138 I HA 0.641 4.814 4.170 0.004 0.000 0.295 138 I C -0.303 175.784 176.117 -0.051 0.000 0.994 138 I CA -0.322 60.971 61.300 -0.010 0.000 1.144 138 I CB 2.017 40.008 38.000 -0.013 0.000 1.314 138 I HN 0.746 nan 8.210 nan 0.000 0.445 139 S N 3.153 118.813 115.700 -0.066 0.000 2.564 139 S HA 1.000 5.472 4.470 0.004 0.000 0.274 139 S C -0.547 173.935 174.600 -0.198 0.000 1.124 139 S CA -0.794 57.291 58.200 -0.192 0.000 0.869 139 S CB 2.412 65.460 63.200 -0.253 0.000 1.105 139 S HN 1.092 nan 8.310 nan 0.000 0.472 140 G N -0.190 108.413 108.800 -0.328 0.000 2.356 140 G HA2 0.423 4.385 3.960 0.004 0.000 0.294 140 G HA3 0.423 4.385 3.960 0.004 0.000 0.294 140 G C -1.441 173.238 174.900 -0.368 0.000 1.423 140 G CA -0.830 44.102 45.100 -0.278 0.000 0.806 140 G HN 0.644 nan 8.290 nan 0.000 0.527 141 W N 1.463 122.706 121.300 -0.095 0.000 3.213 141 W HA 0.401 5.065 4.660 0.007 0.000 0.430 141 W C 0.967 177.480 176.519 -0.010 0.000 0.975 141 W CA -0.135 57.121 57.345 -0.148 0.000 2.015 141 W CB 0.685 29.888 29.460 -0.427 0.000 1.047 141 W HN 0.764 nan 8.180 nan 0.000 0.797 142 G N 1.071 109.955 108.800 0.141 0.000 2.563 142 G HA2 -0.030 3.932 3.960 0.004 0.000 0.283 142 G HA3 -0.030 3.932 3.960 0.004 0.000 0.283 142 G C -0.037 174.656 174.900 -0.344 0.000 1.309 142 G CA -0.500 44.626 45.100 0.043 0.000 1.022 142 G HN -0.024 nan 8.290 nan 0.000 0.501 143 N N -0.822 117.471 118.700 -0.679 0.000 2.407 143 N HA 0.028 4.771 4.740 0.004 0.000 0.250 143 N C 1.333 176.662 175.510 -0.302 0.000 1.236 143 N CA 0.766 53.369 53.050 -0.745 0.000 0.879 143 N CB 0.935 39.124 38.487 -0.496 0.000 1.088 143 N HN 0.458 nan 8.380 nan 0.000 0.450 144 T N -0.815 113.609 114.554 -0.217 0.000 3.092 144 T HA 0.295 4.648 4.350 0.004 0.000 0.258 144 T C 0.101 174.763 174.700 -0.064 0.000 1.031 144 T CA -0.054 61.982 62.100 -0.107 0.000 0.925 144 T CB -0.032 68.790 68.868 -0.077 0.000 1.036 144 T HN 0.364 nan 8.240 nan 0.000 0.544 145 K N 0.964 121.325 120.400 -0.066 0.000 2.378 145 K HA 0.496 4.818 4.320 0.004 0.000 0.252 145 K C 0.394 176.986 176.600 -0.013 0.000 0.931 145 K CA -0.549 55.722 56.287 -0.027 0.000 0.794 145 K CB 2.060 34.552 32.500 -0.014 0.000 1.181 145 K HN 0.044 nan 8.250 nan 0.000 0.425 146 S N 0.024 115.726 115.700 0.003 0.000 2.470 146 S HA -0.003 4.470 4.470 0.004 0.000 0.225 146 S C 0.462 175.075 174.600 0.021 0.000 1.006 146 S CA 0.009 58.218 58.200 0.015 0.000 0.934 146 S CB 0.181 63.393 63.200 0.020 0.000 0.778 146 S HN 0.394 nan 8.310 nan 0.000 0.517 147 S N 1.015 116.725 115.700 0.018 0.000 2.756 147 S HA 0.727 5.200 4.470 0.004 0.000 0.303 147 S C 0.171 174.784 174.600 0.022 0.000 1.135 147 S CA -0.287 57.926 58.200 0.022 0.000 1.066 147 S CB 1.215 64.427 63.200 0.019 0.000 1.008 147 S HN 0.877 nan 8.310 nan 0.000 0.482 148 G N 1.946 110.764 108.800 0.030 0.000 2.498 148 G HA2 0.114 4.076 3.960 0.004 0.000 0.651 148 G HA3 0.114 4.076 3.960 0.004 0.000 0.651 148 G C -0.971 173.956 174.900 0.044 0.000 1.284 148 G CA -0.865 44.256 45.100 0.036 0.000 0.950 148 G HN 0.715 nan 8.290 nan 0.000 0.511 149 T N 0.126 114.717 114.554 0.063 0.000 2.991 149 T HA 0.715 5.067 4.350 0.004 0.000 0.303 149 T C -0.699 174.064 174.700 0.105 0.000 1.015 149 T CA 0.248 62.407 62.100 0.098 0.000 1.007 149 T CB 1.666 70.641 68.868 0.178 0.000 1.034 149 T HN 1.386 nan 8.240 nan 0.000 0.446 150 S N 2.441 118.175 115.700 0.056 0.000 2.689 150 S HA 0.561 5.033 4.470 0.004 0.000 0.274 150 S C -1.836 172.777 174.600 0.022 0.000 1.176 150 S CA -0.548 57.704 58.200 0.087 0.000 1.014 150 S CB 0.446 63.668 63.200 0.037 0.000 1.071 150 S HN 0.558 nan 8.310 nan 0.000 0.478 151 Y N 5.105 125.438 120.300 0.055 0.000 2.335 151 Y HA 0.465 5.018 4.550 0.006 0.000 0.339 151 Y C -1.621 174.321 175.900 0.071 0.000 0.987 151 Y CA -1.577 56.566 58.100 0.073 0.000 1.140 151 Y CB 1.125 39.635 38.460 0.083 0.000 1.173 151 Y HN 0.492 nan 8.280 nan 0.000 0.486 152 P HA 0.122 nan 4.420 nan 0.000 0.276 152 P C -0.400 177.022 177.300 0.204 0.000 1.244 152 P CA -0.198 62.987 63.100 0.142 0.000 0.801 152 P CB 1.717 33.468 31.700 0.084 0.000 1.006 153 D N -0.509 119.987 120.400 0.161 0.000 2.240 153 D HA 0.012 4.655 4.640 0.004 0.000 0.206 153 D C 0.854 177.317 176.300 0.272 0.000 0.963 153 D CA 0.822 54.916 54.000 0.157 0.000 0.863 153 D CB 0.214 41.068 40.800 0.090 0.000 0.973 153 D HN 0.273 nan 8.370 nan 0.000 0.501 154 V N -0.339 119.718 119.914 0.239 0.000 2.973 154 V HA 0.413 4.535 4.120 0.004 0.000 0.314 154 V C 0.067 176.200 176.094 0.064 0.000 1.066 154 V CA -1.213 61.231 62.300 0.239 0.000 1.021 154 V CB 1.729 33.612 31.823 0.099 0.000 1.076 154 V HN -0.126 nan 8.190 nan 0.000 0.462 155 L N 3.213 124.331 121.223 -0.176 0.000 2.410 155 L HA 0.421 4.763 4.340 0.004 0.000 0.273 155 L C 0.236 176.844 176.870 -0.436 0.000 1.152 155 L CA 0.617 55.033 54.840 -0.706 0.000 0.855 155 L CB 0.018 41.594 42.059 -0.804 0.000 1.129 155 L HN 0.742 nan 8.230 nan 0.000 0.463 156 K N 3.787 123.906 120.400 -0.468 0.000 2.156 156 K HA 0.554 4.877 4.320 0.004 0.000 0.250 156 K C -1.105 175.224 176.600 -0.450 0.000 0.955 156 K CA -0.438 55.623 56.287 -0.376 0.000 0.855 156 K CB 1.726 34.073 32.500 -0.255 0.000 1.101 156 K HN 0.618 nan 8.250 nan 0.000 0.434 157 c N 1.440 119.676 118.600 -0.608 0.000 2.802 157 c HA 0.668 5.240 4.570 0.004 0.000 0.307 157 c C -1.179 172.582 174.090 -0.549 0.000 1.222 157 c CA -0.828 55.100 56.329 -0.668 0.000 1.580 157 c CB 1.559 43.463 42.510 -1.010 0.000 2.119 157 c HN 0.742 nan 8.230 nan 0.000 0.479 158 L N 2.534 123.647 121.223 -0.183 0.000 2.464 158 L HA 0.545 4.887 4.340 0.004 0.000 0.266 158 L C -0.974 175.993 176.870 0.161 0.000 0.965 158 L CA -0.191 54.692 54.840 0.073 0.000 0.833 158 L CB 1.266 43.372 42.059 0.079 0.000 1.296 158 L HN 0.621 nan 8.230 nan 0.000 0.405 159 K N 3.912 124.470 120.400 0.264 0.000 2.201 159 K HA 0.865 5.187 4.320 0.004 0.000 0.278 159 K C -0.930 175.797 176.600 0.211 0.000 1.027 159 K CA -0.386 56.016 56.287 0.192 0.000 0.909 159 K CB 1.603 34.209 32.500 0.176 0.000 1.062 159 K HN 0.741 nan 8.250 nan 0.000 0.465 160 A N 4.235 127.117 122.820 0.104 0.000 2.520 160 A HA 0.557 4.880 4.320 0.004 0.000 0.298 160 A C -2.793 174.726 177.584 -0.109 0.000 1.051 160 A CA -1.533 50.505 52.037 0.001 0.000 0.690 160 A CB 1.508 20.503 19.000 -0.009 0.000 1.281 160 A HN 0.442 nan 8.150 nan 0.000 0.402 161 P HA 0.395 nan 4.420 nan 0.000 0.281 161 P C -0.523 176.701 177.300 -0.127 0.000 1.249 161 P CA -0.275 62.732 63.100 -0.154 0.000 0.810 161 P CB 0.778 32.383 31.700 -0.158 0.000 1.008 162 I N 2.602 123.120 120.570 -0.087 0.000 2.588 162 I HA 0.089 4.262 4.170 0.004 0.000 0.283 162 I C 0.914 177.014 176.117 -0.028 0.000 1.119 162 I CA -0.331 60.946 61.300 -0.038 0.000 1.419 162 I CB -0.585 37.321 38.000 -0.156 0.000 1.394 162 I HN 0.225 nan 8.210 nan 0.000 0.562 163 L N 4.922 126.163 121.223 0.031 0.000 2.375 163 L HA 0.351 4.693 4.340 0.004 0.000 0.268 163 L C 0.779 177.668 176.870 0.032 0.000 1.058 163 L CA -0.321 54.528 54.840 0.016 0.000 0.803 163 L CB 1.126 43.202 42.059 0.027 0.000 1.212 163 L HN 0.761 nan 8.230 nan 0.000 0.451 164 S N -0.450 115.259 115.700 0.016 0.000 2.579 164 S HA 0.004 4.477 4.470 0.004 0.000 0.275 164 S C 0.820 175.445 174.600 0.041 0.000 1.345 164 S CA -0.242 57.969 58.200 0.018 0.000 1.031 164 S CB 0.505 63.711 63.200 0.009 0.000 0.892 164 S HN 0.654 nan 8.310 nan 0.000 0.529 165 D N 1.586 122.011 120.400 0.042 0.000 2.144 165 D HA -0.162 4.481 4.640 0.004 0.000 0.199 165 D C 2.111 178.442 176.300 0.052 0.000 0.984 165 D CA 1.891 55.925 54.000 0.058 0.000 0.834 165 D CB -0.289 40.540 40.800 0.049 0.000 0.955 165 D HN 0.663 nan 8.370 nan 0.000 0.465 166 S N -0.714 115.007 115.700 0.036 0.000 2.383 166 S HA -0.178 4.294 4.470 0.004 0.000 0.227 166 S C 2.123 176.741 174.600 0.030 0.000 1.026 166 S CA 1.299 59.518 58.200 0.031 0.000 0.981 166 S CB -0.761 62.451 63.200 0.020 0.000 0.818 166 S HN 0.338 nan 8.310 nan 0.000 0.472 167 S N 0.539 116.255 115.700 0.027 0.000 2.428 167 S HA -0.051 4.422 4.470 0.004 0.000 0.230 167 S C 2.052 176.668 174.600 0.028 0.000 1.014 167 S CA 0.575 58.785 58.200 0.018 0.000 0.957 167 S CB -1.202 62.004 63.200 0.010 0.000 0.784 167 S HN 0.660 nan 8.310 nan 0.000 0.499 168 c N 2.324 120.959 118.600 0.058 0.000 2.436 168 c HA 0.047 4.619 4.570 0.004 0.000 0.277 168 c C 2.709 176.876 174.090 0.129 0.000 1.241 168 c CA 1.133 57.523 56.329 0.101 0.000 1.721 168 c CB -1.121 41.453 42.510 0.106 0.000 2.043 168 c HN 0.625 nan 8.230 nan 0.000 0.472 169 K N 0.526 120.988 120.400 0.102 0.000 2.147 169 K HA -0.093 4.230 4.320 0.004 0.000 0.205 169 K C 2.176 178.818 176.600 0.070 0.000 1.049 169 K CA 1.718 58.067 56.287 0.104 0.000 0.936 169 K CB -0.204 32.344 32.500 0.080 0.000 0.722 169 K HN 0.479 nan 8.250 nan 0.000 0.446 170 S N 0.943 116.662 115.700 0.032 0.000 2.383 170 S HA -0.100 4.372 4.470 0.004 0.000 0.227 170 S C 2.111 176.685 174.600 -0.043 0.000 1.026 170 S CA 1.110 59.311 58.200 0.002 0.000 0.981 170 S CB -0.086 63.110 63.200 -0.006 0.000 0.818 170 S HN 0.415 nan 8.310 nan 0.000 0.472 171 A N 0.199 122.965 122.820 -0.091 0.000 1.929 171 A HA 0.056 4.379 4.320 0.004 0.000 0.216 171 A C 0.401 177.712 177.584 -0.454 0.000 1.176 171 A CA 0.921 52.782 52.037 -0.294 0.000 0.628 171 A CB -0.307 18.454 19.000 -0.398 0.000 0.816 171 A HN 0.533 nan 8.150 nan 0.000 0.444 172 Y N 0.318 120.644 120.300 0.042 0.000 2.658 172 Y HA 0.300 4.851 4.550 0.002 0.000 0.362 172 Y C -2.540 173.419 175.900 0.098 0.000 1.017 172 Y CA -3.263 54.896 58.100 0.098 0.000 1.134 172 Y CB 0.514 39.066 38.460 0.154 0.000 1.144 172 Y HN 0.158 nan 8.280 nan 0.000 0.655 173 P HA 0.074 nan 4.420 nan 0.000 0.265 173 P C 0.998 178.374 177.300 0.126 0.000 1.193 173 P CA 1.186 64.357 63.100 0.117 0.000 0.765 173 P CB 1.278 33.018 31.700 0.067 0.000 0.823 174 G N 2.885 111.749 108.800 0.106 0.000 2.155 174 G HA2 -0.293 3.670 3.960 0.004 0.000 0.257 174 G HA3 -0.293 3.670 3.960 0.004 0.000 0.257 174 G C 0.709 175.668 174.900 0.099 0.000 0.983 174 G CA 0.289 45.439 45.100 0.084 0.000 0.676 174 G HN 0.600 nan 8.290 nan 0.000 0.528 175 Q N -1.079 118.819 119.800 0.163 0.000 2.280 175 Q HA 0.298 4.640 4.340 0.004 0.000 0.244 175 Q C 0.618 176.763 176.000 0.242 0.000 0.847 175 Q CA -0.138 55.777 55.803 0.186 0.000 0.945 175 Q CB 0.878 29.797 28.738 0.302 0.000 1.115 175 Q HN 0.508 nan 8.270 nan 0.000 0.513 176 I N 2.868 123.567 120.570 0.216 0.000 2.301 176 I HA 0.117 4.289 4.170 0.004 0.000 0.292 176 I C 0.971 177.168 176.117 0.133 0.000 1.046 176 I CA 0.202 61.614 61.300 0.188 0.000 1.282 176 I CB 0.419 38.510 38.000 0.151 0.000 1.409 176 I HN 0.057 nan 8.210 nan 0.000 0.484 177 T N 1.760 116.390 114.554 0.128 0.000 2.852 177 T HA 0.214 4.566 4.350 0.004 0.000 0.281 177 T C 1.240 175.993 174.700 0.088 0.000 0.993 177 T CA -0.149 62.005 62.100 0.091 0.000 0.933 177 T CB 1.045 69.960 68.868 0.078 0.000 1.187 177 T HN 0.567 nan 8.240 nan 0.000 0.559 178 S N -0.095 115.643 115.700 0.064 0.000 2.603 178 S HA 0.008 4.481 4.470 0.004 0.000 0.229 178 S C 0.824 175.464 174.600 0.066 0.000 0.972 178 S CA -0.098 58.135 58.200 0.054 0.000 0.935 178 S CB -0.624 62.589 63.200 0.022 0.000 0.769 178 S HN 0.688 nan 8.310 nan 0.000 0.536 179 N N 0.849 119.607 118.700 0.096 0.000 2.273 179 N HA 0.397 5.139 4.740 0.004 0.000 0.231 179 N C -0.656 174.977 175.510 0.204 0.000 1.134 179 N CA 0.174 53.310 53.050 0.144 0.000 0.856 179 N CB 0.459 39.051 38.487 0.176 0.000 1.068 179 N HN 0.494 nan 8.380 nan 0.000 0.510 180 M N 0.498 120.206 119.600 0.179 0.000 2.433 180 M HA 0.439 4.921 4.480 0.004 0.000 0.290 180 M C -1.430 174.981 176.300 0.185 0.000 1.173 180 M CA -0.944 54.431 55.300 0.125 0.000 0.905 180 M CB 2.542 35.200 32.600 0.097 0.000 1.692 180 M HN -0.028 nan 8.290 nan 0.000 0.462 181 F N -0.656 119.332 119.950 0.062 0.000 2.613 181 F HA 0.877 5.404 4.527 -0.001 0.000 0.314 181 F C -1.241 174.598 175.800 0.065 0.000 1.075 181 F CA -1.180 56.851 58.000 0.051 0.000 0.945 181 F CB 0.800 39.832 39.000 0.052 0.000 1.310 181 F HN 0.470 nan 8.300 nan 0.000 0.467 182 c N 1.825 120.558 118.600 0.222 0.000 2.351 182 c HA 0.924 5.496 4.570 0.004 0.000 0.359 182 c C 0.101 174.383 174.090 0.321 0.000 1.193 182 c CA -0.128 56.292 56.329 0.151 0.000 2.270 182 c CB 0.736 43.305 42.510 0.099 0.000 2.369 182 c HN 1.052 nan 8.230 nan 0.000 0.553 183 A N 1.773 124.764 122.820 0.286 0.000 2.530 183 A HA 0.623 4.945 4.320 0.004 0.000 0.279 183 A C -1.531 176.099 177.584 0.077 0.000 1.109 183 A CA -0.342 51.781 52.037 0.143 0.000 0.763 183 A CB 0.226 19.226 19.000 -0.000 0.000 1.257 183 A HN 0.782 nan 8.150 nan 0.000 0.424 184 Y N 2.422 122.755 120.300 0.055 0.000 2.367 184 Y HA 0.345 4.897 4.550 0.003 0.000 0.342 184 Y C 0.807 176.723 175.900 0.027 0.000 0.979 184 Y CA -0.564 57.557 58.100 0.036 0.000 1.161 184 Y CB 1.382 39.861 38.460 0.031 0.000 1.155 184 Y HN 0.582 nan 8.280 nan 0.000 0.503 185 L N 4.818 126.110 121.223 0.115 0.000 3.053 185 L HA 0.147 4.489 4.340 0.004 0.000 0.244 185 L C 0.869 177.781 176.870 0.071 0.000 1.430 185 L CA 0.179 55.059 54.840 0.066 0.000 1.143 185 L CB -1.251 40.826 42.059 0.029 0.000 1.539 185 L HN 0.853 nan 8.230 nan 0.000 0.442 186 G N -2.208 106.647 108.800 0.091 0.000 2.682 186 G HA2 0.522 4.484 3.960 0.004 0.000 0.303 186 G HA3 0.522 4.484 3.960 0.004 0.000 0.303 186 G C 0.383 175.312 174.900 0.048 0.000 1.341 186 G CA 0.088 45.232 45.100 0.074 0.000 0.784 186 G HN 0.158 nan 8.290 nan 0.000 0.497 187 G N -1.060 107.758 108.800 0.030 0.000 2.284 187 G HA2 -0.220 3.743 3.960 0.004 0.000 0.247 187 G HA3 -0.220 3.743 3.960 0.004 0.000 0.247 187 G C 0.258 175.155 174.900 -0.005 0.000 1.012 187 G CA 1.010 46.107 45.100 -0.004 0.000 0.618 187 G HN 0.822 nan 8.290 nan 0.000 0.521 188 K N 0.422 120.845 120.400 0.038 0.000 2.601 188 K HA 0.606 4.928 4.320 0.004 0.000 0.249 188 K C -1.636 175.078 176.600 0.191 0.000 0.966 188 K CA -0.701 55.630 56.287 0.073 0.000 0.827 188 K CB 2.254 34.723 32.500 -0.052 0.000 1.178 188 K HN 0.160 nan 8.250 nan 0.000 0.437 189 D N 0.382 120.866 120.400 0.140 0.000 2.710 189 D HA 0.173 4.815 4.640 0.004 0.000 0.276 189 D C -0.857 175.510 176.300 0.111 0.000 1.267 189 D CA -0.315 53.773 54.000 0.147 0.000 0.772 189 D CB 1.628 42.498 40.800 0.118 0.000 1.299 189 D HN 0.383 nan 8.370 nan 0.000 0.421 190 S N -0.354 115.427 115.700 0.136 0.000 2.661 190 S HA 0.760 5.232 4.470 0.004 0.000 0.265 190 S C 0.177 174.814 174.600 0.060 0.000 1.225 190 S CA -0.421 57.842 58.200 0.103 0.000 0.986 190 S CB 1.437 64.738 63.200 0.168 0.000 1.008 190 S HN 0.720 nan 8.310 nan 0.000 0.565 191 c N -0.790 117.841 118.600 0.051 0.000 3.293 191 c HA 0.516 5.088 4.570 0.004 0.000 0.362 191 c C -1.402 172.737 174.090 0.081 0.000 1.539 191 c CA -0.513 55.841 56.329 0.043 0.000 1.201 191 c CB 0.699 43.206 42.510 -0.004 0.000 1.770 191 c HN 1.002 nan 8.230 nan 0.000 0.440 192 Q N 0.709 120.570 119.800 0.102 0.000 2.304 192 Q HA 0.409 4.752 4.340 0.004 0.000 0.301 192 Q C 1.058 177.211 176.000 0.254 0.000 1.063 192 Q CA 2.218 58.132 55.803 0.186 0.000 0.947 192 Q CB 0.114 28.979 28.738 0.212 0.000 1.201 192 Q HN 1.592 nan 8.270 nan 0.000 0.389 193 G N 2.397 111.390 108.800 0.322 0.000 2.268 193 G HA2 -0.269 3.694 3.960 0.004 0.000 0.240 193 G HA3 -0.269 3.694 3.960 0.004 0.000 0.240 193 G C 0.594 175.723 174.900 0.382 0.000 1.010 193 G CA 0.221 45.585 45.100 0.440 0.000 0.618 193 G HN 0.638 nan 8.290 nan 0.000 0.516 194 D N 1.079 121.624 120.400 0.241 0.000 2.289 194 D HA 0.168 4.811 4.640 0.004 0.000 0.207 194 D C 1.499 177.895 176.300 0.160 0.000 0.966 194 D CA 0.825 54.937 54.000 0.187 0.000 0.868 194 D CB -0.051 40.820 40.800 0.119 0.000 0.943 194 D HN 0.377 nan 8.370 nan 0.000 0.514 195 S N -0.558 115.234 115.700 0.152 0.000 2.571 195 S HA 0.209 4.681 4.470 0.004 0.000 0.298 195 S C 1.577 176.171 174.600 -0.010 0.000 1.280 195 S CA 0.975 59.230 58.200 0.093 0.000 1.052 195 S CB 0.643 63.914 63.200 0.118 0.000 0.799 195 S HN 0.498 nan 8.310 nan 0.000 0.501 196 G N 2.131 110.914 108.800 -0.028 0.000 2.234 196 G HA2 -0.212 3.750 3.960 0.004 0.000 0.260 196 G HA3 -0.212 3.750 3.960 0.004 0.000 0.260 196 G C 0.446 175.374 174.900 0.046 0.000 0.987 196 G CA 0.161 45.240 45.100 -0.036 0.000 0.625 196 G HN 1.138 nan 8.290 nan 0.000 0.532 197 G N 0.568 109.421 108.800 0.088 0.000 2.588 197 G HA2 0.641 4.603 3.960 0.004 0.000 0.281 197 G HA3 0.641 4.603 3.960 0.004 0.000 0.281 197 G C -1.990 172.992 174.900 0.137 0.000 1.236 197 G CA -0.357 44.814 45.100 0.118 0.000 0.969 197 G HN 0.343 nan 8.290 nan 0.000 0.504 198 P HA 0.353 nan 4.420 nan 0.000 0.282 198 P C -0.933 176.432 177.300 0.108 0.000 1.249 198 P CA -0.386 62.809 63.100 0.158 0.000 0.806 198 P CB 1.940 33.814 31.700 0.290 0.000 0.984 199 V N 3.440 123.395 119.914 0.069 0.000 2.419 199 V HA 0.215 4.337 4.120 0.004 0.000 0.287 199 V C 0.098 176.200 176.094 0.013 0.000 1.017 199 V CA -0.631 61.667 62.300 -0.003 0.000 0.844 199 V CB 1.927 33.692 31.823 -0.096 0.000 1.011 199 V HN 0.280 nan 8.190 nan 0.000 0.429 200 V N 3.964 123.879 119.914 0.003 0.000 2.459 200 V HA 0.524 4.647 4.120 0.004 0.000 0.295 200 V C -0.322 175.753 176.094 -0.031 0.000 1.029 200 V CA -0.307 61.969 62.300 -0.040 0.000 0.874 200 V CB 1.891 33.672 31.823 -0.070 0.000 0.985 200 V HN 0.972 nan 8.190 nan 0.000 0.438 201 c N 2.711 121.279 118.600 -0.052 0.000 2.397 201 c HA 0.509 5.082 4.570 0.004 0.000 0.325 201 c C 0.872 174.933 174.090 -0.049 0.000 1.201 201 c CA -0.792 55.506 56.329 -0.053 0.000 1.377 201 c CB 0.554 43.013 42.510 -0.085 0.000 2.038 201 c HN 1.025 nan 8.230 nan 0.000 0.457 202 S N 1.425 117.106 115.700 -0.032 0.000 3.614 202 S HA -0.134 4.339 4.470 0.004 0.000 0.360 202 S C 1.212 175.794 174.600 -0.031 0.000 1.023 202 S CA 1.617 59.801 58.200 -0.027 0.000 1.114 202 S CB -1.465 61.715 63.200 -0.033 0.000 0.907 202 S HN 2.399 nan 8.310 nan 0.000 0.470 203 G N -0.792 107.988 108.800 -0.033 0.000 2.155 203 G HA2 -0.325 3.638 3.960 0.004 0.000 0.257 203 G HA3 -0.325 3.638 3.960 0.004 0.000 0.257 203 G C 0.001 174.848 174.900 -0.087 0.000 0.983 203 G CA 0.905 45.976 45.100 -0.049 0.000 0.676 203 G HN 0.574 nan 8.290 nan 0.000 0.528 210 Q N 2.539 122.358 119.800 0.032 0.000 2.378 210 Q HA 0.520 4.862 4.340 0.004 0.000 0.229 210 Q C 0.530 176.694 176.000 0.273 0.000 0.882 210 Q CA 0.782 56.625 55.803 0.066 0.000 0.936 210 Q CB 1.985 30.682 28.738 -0.067 0.000 1.092 210 Q HN 0.777 nan 8.270 nan 0.000 0.535 211 G N 0.124 109.106 108.800 0.303 0.000 2.694 211 G HA2 0.697 4.659 3.960 0.004 0.000 0.290 211 G HA3 0.697 4.659 3.960 0.004 0.000 0.290 211 G C -1.371 173.660 174.900 0.218 0.000 1.386 211 G CA -0.523 44.809 45.100 0.387 0.000 0.872 211 G HN 0.010 nan 8.290 nan 0.000 0.475 212 I N 0.423 121.118 120.570 0.209 0.000 2.582 212 I HA 0.271 4.444 4.170 0.004 0.000 0.292 212 I C -0.174 176.084 176.117 0.234 0.000 1.066 212 I CA -1.092 60.313 61.300 0.175 0.000 1.053 212 I CB 2.515 40.577 38.000 0.103 0.000 1.241 212 I HN 0.144 nan 8.210 nan 0.000 0.421 213 V N 4.938 124.993 119.914 0.236 0.000 2.485 213 V HA 0.030 4.152 4.120 0.004 0.000 0.287 213 V C 0.777 176.911 176.094 0.066 0.000 1.022 213 V CA 0.715 63.114 62.300 0.164 0.000 1.067 213 V CB 0.812 32.748 31.823 0.187 0.000 0.967 213 V HN 0.974 nan 8.190 nan 0.000 0.479 214 S N 5.174 120.829 115.700 -0.074 0.000 3.249 214 S HA 0.314 4.787 4.470 0.004 0.000 0.237 214 S C 0.042 174.769 174.600 0.212 0.000 1.007 214 S CA -0.029 58.267 58.200 0.160 0.000 0.811 214 S CB 0.549 63.830 63.200 0.135 0.000 0.832 214 S HN 0.864 nan 8.310 nan 0.000 0.573 215 W N 0.148 121.286 121.300 -0.270 0.000 2.874 215 W HA 0.639 5.308 4.660 0.014 0.000 0.403 215 W C -0.595 175.736 176.519 -0.315 0.000 1.144 215 W CA -0.504 56.682 57.345 -0.265 0.000 1.175 215 W CB 0.401 29.699 29.460 -0.270 0.000 1.483 215 W HN 0.661 nan 8.180 nan 0.000 0.591 216 G N 0.453 109.322 108.800 0.114 0.000 2.361 216 G HA2 0.397 4.359 3.960 0.004 0.000 0.299 216 G HA3 0.397 4.359 3.960 0.004 0.000 0.299 216 G C -1.764 173.270 174.900 0.223 0.000 1.544 216 G CA -0.101 44.974 45.100 -0.041 0.000 0.860 216 G HN 0.770 nan 8.290 nan 0.000 0.610 220 c N 1.014 119.653 118.600 0.065 0.000 3.359 220 c HA 0.797 5.369 4.570 0.004 0.000 0.194 220 c C -0.486 173.637 174.090 0.054 0.000 1.659 220 c CA -0.677 55.685 56.329 0.057 0.000 1.338 220 c CB -0.886 41.648 42.510 0.040 0.000 2.109 220 c HN 0.639 nan 8.230 nan 0.000 0.518 221 Q N 0.210 120.043 119.800 0.055 0.000 2.962 221 Q HA 0.127 4.470 4.340 0.004 0.000 0.270 221 Q C -1.147 174.874 176.000 0.034 0.000 0.949 221 Q CA -0.427 55.400 55.803 0.040 0.000 0.829 221 Q CB 0.665 29.426 28.738 0.038 0.000 1.869 221 Q HN 0.550 nan 8.270 nan 0.000 0.494 222 K N 1.931 122.344 120.400 0.022 0.000 2.436 222 K HA 0.056 4.379 4.320 0.004 0.000 0.282 222 K C 0.239 176.833 176.600 -0.011 0.000 1.044 222 K CA 0.583 56.879 56.287 0.014 0.000 1.028 222 K CB 0.126 32.631 32.500 0.009 0.000 0.919 222 K HN 0.657 nan 8.250 nan 0.000 0.474 223 N N 2.507 121.195 118.700 -0.020 0.000 2.878 223 N HA -0.157 4.586 4.740 0.004 0.000 0.247 223 N C -1.276 174.141 175.510 -0.154 0.000 1.021 223 N CA 1.029 54.035 53.050 -0.073 0.000 0.873 223 N CB -0.407 38.030 38.487 -0.084 0.000 1.128 223 N HN 0.557 nan 8.380 nan 0.000 0.571 224 K N 0.767 121.115 120.400 -0.087 0.000 2.679 224 K HA 0.301 4.624 4.320 0.004 0.000 0.188 224 K C -2.382 174.269 176.600 0.084 0.000 1.055 224 K CA -1.035 55.197 56.287 -0.091 0.000 1.006 224 K CB 1.779 34.285 32.500 0.010 0.000 1.317 224 K HN 0.101 nan 8.250 nan 0.000 0.584 225 P HA 0.065 nan 4.420 nan 0.000 0.274 225 P C 0.174 177.525 177.300 0.085 0.000 1.256 225 P CA -0.333 62.837 63.100 0.116 0.000 0.795 225 P CB 0.760 32.514 31.700 0.090 0.000 1.038 226 G N -0.322 108.491 108.800 0.022 0.000 2.483 226 G HA2 0.417 4.379 3.960 0.004 0.000 0.248 226 G HA3 0.417 4.379 3.960 0.004 0.000 0.248 226 G C -0.515 174.062 174.900 -0.538 0.000 1.248 226 G CA -0.344 44.601 45.100 -0.258 0.000 0.838 226 G HN 0.340 nan 8.290 nan 0.000 0.566 227 V N 1.775 121.052 119.914 -1.063 0.000 2.555 227 V HA 0.525 4.648 4.120 0.004 0.000 0.302 227 V C -0.995 174.322 176.094 -1.294 0.000 1.038 227 V CA -0.746 60.858 62.300 -1.161 0.000 0.887 227 V CB 1.246 31.928 31.823 -1.903 0.000 0.991 227 V HN 0.653 nan 8.190 nan 0.000 0.434 228 Y N 0.379 120.264 120.300 -0.692 0.000 2.477 228 Y HA 0.514 5.065 4.550 0.002 0.000 0.347 228 Y C 0.707 176.304 175.900 -0.504 0.000 0.981 228 Y CA -0.825 56.876 58.100 -0.665 0.000 1.033 228 Y CB 2.032 39.811 38.460 -1.135 0.000 1.245 228 Y HN 0.573 nan 8.280 nan 0.000 0.455 229 T N 2.395 116.918 114.554 -0.052 0.000 2.901 229 T HA 0.087 4.440 4.350 0.004 0.000 0.301 229 T C -0.028 174.815 174.700 0.238 0.000 1.012 229 T CA -0.534 61.621 62.100 0.092 0.000 1.135 229 T CB 0.298 69.209 68.868 0.072 0.000 0.936 229 T HN 0.392 nan 8.240 nan 0.000 0.539 230 K N 3.453 124.086 120.400 0.388 0.000 2.206 230 K HA 0.254 4.576 4.320 0.004 0.000 0.268 230 K C 0.972 177.828 176.600 0.427 0.000 1.111 230 K CA -0.332 56.263 56.287 0.513 0.000 0.955 230 K CB -0.090 32.656 32.500 0.411 0.000 1.406 230 K HN 0.382 nan 8.250 nan 0.000 0.427 231 V N 3.167 123.319 119.914 0.398 0.000 2.469 231 V HA -0.346 3.776 4.120 0.004 0.000 0.251 231 V C 2.323 178.578 176.094 0.269 0.000 1.064 231 V CA 1.855 64.379 62.300 0.373 0.000 1.066 231 V CB -1.013 30.957 31.823 0.245 0.000 0.667 231 V HN 0.999 nan 8.190 nan 0.000 0.461 232 c N 0.539 119.223 118.600 0.139 0.000 2.410 232 c HA -0.115 4.458 4.570 0.004 0.000 0.281 232 c C 2.303 176.389 174.090 -0.007 0.000 1.318 232 c CA 0.700 57.061 56.329 0.054 0.000 1.776 232 c CB -1.695 40.818 42.510 0.005 0.000 1.942 232 c HN 0.577 nan 8.230 nan 0.000 0.508 233 N N 0.273 118.908 118.700 -0.109 0.000 2.512 233 N HA -0.001 4.741 4.740 0.004 0.000 0.183 233 N C 0.726 175.922 175.510 -0.524 0.000 1.073 233 N CA 1.097 53.923 53.050 -0.372 0.000 0.911 233 N CB -0.413 37.706 38.487 -0.613 0.000 0.964 233 N HN 0.770 nan 8.380 nan 0.000 0.447 234 Y N -1.179 119.187 120.300 0.111 0.000 2.531 234 Y HA 0.276 4.827 4.550 0.002 0.000 0.249 234 Y C 1.790 177.837 175.900 0.246 0.000 1.168 234 Y CA -0.314 57.913 58.100 0.210 0.000 1.226 234 Y CB 0.174 38.781 38.460 0.245 0.000 1.177 234 Y HN -0.207 nan 8.280 nan 0.000 0.527 235 V N -0.088 119.957 119.914 0.217 0.000 2.343 235 V HA -0.295 3.827 4.120 0.004 0.000 0.247 235 V C 2.193 178.359 176.094 0.121 0.000 1.051 235 V CA 2.534 64.922 62.300 0.147 0.000 1.036 235 V CB -0.743 31.126 31.823 0.076 0.000 0.654 235 V HN 0.550 nan 8.190 nan 0.000 0.451 236 S N -1.016 114.756 115.700 0.121 0.000 2.382 236 S HA -0.291 4.182 4.470 0.004 0.000 0.228 236 S C 1.643 176.323 174.600 0.134 0.000 1.027 236 S CA 1.583 59.840 58.200 0.094 0.000 0.991 236 S CB -0.845 62.406 63.200 0.086 0.000 0.823 236 S HN 0.759 nan 8.310 nan 0.000 0.469 237 W N 2.499 123.841 121.300 0.070 0.000 2.381 237 W HA 0.075 4.737 4.660 0.003 0.000 0.301 237 W C 1.743 178.274 176.519 0.020 0.000 1.205 237 W CA 0.847 58.240 57.345 0.079 0.000 1.285 237 W CB -0.432 29.162 29.460 0.224 0.000 1.133 237 W HN 0.205 nan 8.180 nan 0.000 0.521 238 I N 0.947 121.483 120.570 -0.056 0.000 2.179 238 I HA -0.348 3.825 4.170 0.004 0.000 0.242 238 I C 2.461 178.326 176.117 -0.420 0.000 1.088 238 I CA 1.352 62.419 61.300 -0.388 0.000 1.357 238 I CB -0.650 37.304 38.000 -0.078 0.000 1.051 238 I HN -0.127 nan 8.210 nan 0.000 0.409 239 K N 0.687 120.954 120.400 -0.221 0.000 2.057 239 K HA -0.170 4.152 4.320 0.004 0.000 0.207 239 K C 2.061 178.517 176.600 -0.239 0.000 1.049 239 K CA 1.454 57.617 56.287 -0.207 0.000 0.931 239 K CB -0.542 31.898 32.500 -0.101 0.000 0.714 239 K HN 0.445 nan 8.250 nan 0.000 0.440 240 Q N -0.117 119.559 119.800 -0.207 0.000 2.084 240 Q HA -0.087 4.256 4.340 0.004 0.000 0.202 240 Q C 2.030 177.862 176.000 -0.280 0.000 0.978 240 Q CA 1.847 57.541 55.803 -0.182 0.000 0.844 240 Q CB -0.146 28.533 28.738 -0.097 0.000 0.898 240 Q HN 0.288 nan 8.270 nan 0.000 0.426 241 T N 1.074 115.340 114.554 -0.480 0.000 2.708 241 T HA -0.096 4.256 4.350 0.004 0.000 0.266 241 T C 1.818 176.170 174.700 -0.581 0.000 1.037 241 T CA 0.952 62.712 62.100 -0.567 0.000 1.146 241 T CB -0.163 68.129 68.868 -0.959 0.000 0.865 241 T HN 0.203 nan 8.240 nan 0.000 0.435 242 I N 1.349 121.462 120.570 -0.763 0.000 2.361 242 I HA -0.159 4.013 4.170 0.004 0.000 0.251 242 I C 2.808 178.728 176.117 -0.328 0.000 1.133 242 I CA 0.893 61.699 61.300 -0.823 0.000 1.413 242 I CB -0.399 37.069 38.000 -0.886 0.000 1.073 242 I HN 0.193 nan 8.210 nan 0.000 0.424 243 A N -0.528 122.146 122.820 -0.244 0.000 2.067 243 A HA -0.097 4.225 4.320 0.004 0.000 0.219 243 A C 2.079 179.623 177.584 -0.067 0.000 1.158 243 A CA 1.595 53.561 52.037 -0.119 0.000 0.661 243 A CB -0.238 18.700 19.000 -0.103 0.000 0.801 243 A HN 0.373 nan 8.150 nan 0.000 0.452 244 S N -0.134 115.517 115.700 -0.081 0.000 2.664 244 S HA 0.264 4.736 4.470 0.004 0.000 0.245 244 S C 0.037 174.650 174.600 0.021 0.000 1.019 244 S CA -0.652 57.533 58.200 -0.026 0.000 0.996 244 S CB -0.078 63.102 63.200 -0.034 0.000 0.878 244 S HN 0.567 nan 8.310 nan 0.000 0.493 245 N N 0.000 118.751 118.700 0.085 0.000 1.763 245 N HA 0.000 4.742 4.740 0.004 0.000 0.220 245 N CA 0.000 53.174 53.050 0.206 0.000 0.885 245 N CB 0.000 38.653 38.487 0.276 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667