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 1a0l_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPKK 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 0.000 176.132 176.117 0.025 0.000 1.063 16 I CA 0.000 61.309 61.300 0.014 0.000 1.566 16 I CB 0.000 37.988 38.000 -0.019 0.000 1.214 17 V N 5.480 125.407 119.914 0.023 0.000 2.530 17 V HA 0.797 4.917 4.120 0.000 0.000 0.282 17 V C 1.052 177.156 176.094 0.017 0.000 1.048 17 V CA 0.889 63.202 62.300 0.022 0.000 0.997 17 V CB 0.555 32.388 31.823 0.016 0.000 0.987 17 V HN 1.165 nan 8.190 nan 0.000 0.477 18 G N 3.523 112.336 108.800 0.021 0.000 2.542 18 G HA2 0.349 4.309 3.960 0.000 0.000 0.235 18 G HA3 0.349 4.309 3.960 0.000 0.000 0.235 18 G C 0.518 175.438 174.900 0.033 0.000 1.286 18 G CA -0.329 44.784 45.100 0.022 0.000 0.904 18 G HN 2.419 nan 8.290 nan 0.000 0.577 19 G N -1.316 107.511 108.800 0.046 0.000 2.601 19 G HA2 0.423 4.383 3.960 0.000 0.000 0.252 19 G HA3 0.423 4.383 3.960 0.000 0.000 0.252 19 G C -0.021 174.926 174.900 0.078 0.000 1.294 19 G CA 1.534 46.683 45.100 0.081 0.000 0.912 19 G HN 2.642 nan 8.290 nan 0.000 0.574 20 Q N -1.560 118.292 119.800 0.087 0.000 2.648 20 Q HA 0.676 5.016 4.340 0.000 0.000 0.300 20 Q C -0.588 175.433 176.000 0.035 0.000 0.954 20 Q CA -0.644 55.196 55.803 0.062 0.000 0.757 20 Q CB 1.516 30.300 28.738 0.075 0.000 1.482 20 Q HN 0.814 nan 8.270 nan 0.000 0.437 21 E N 0.638 120.846 120.200 0.014 0.000 2.299 21 E HA 0.369 4.719 4.350 0.000 0.000 0.272 21 E C -0.647 175.937 176.600 -0.026 0.000 1.043 21 E CA -0.095 56.292 56.400 -0.021 0.000 0.895 21 E CB 0.736 30.424 29.700 -0.020 0.000 1.011 21 E HN 0.589 nan 8.360 nan 0.000 0.432 22 A N 5.971 128.772 122.820 -0.032 0.000 2.511 22 A HA 0.205 4.525 4.320 0.000 0.000 0.242 22 A C -2.219 175.308 177.584 -0.095 0.000 1.069 22 A CA -1.061 50.980 52.037 0.006 0.000 0.763 22 A CB -0.043 19.053 19.000 0.159 0.000 1.001 22 A HN 0.545 nan 8.150 nan 0.000 0.498 23 P HA 0.086 nan 4.420 nan 0.000 0.266 23 P C 0.826 178.015 177.300 -0.184 0.000 1.195 23 P CA -0.147 62.857 63.100 -0.161 0.000 0.768 23 P CB 0.424 32.005 31.700 -0.198 0.000 0.838 24 R N 1.935 122.360 120.500 -0.125 0.000 2.276 24 R HA -0.135 4.205 4.340 0.000 0.000 0.243 24 R C 0.212 176.468 176.300 -0.073 0.000 1.161 24 R CA 1.634 57.675 56.100 -0.099 0.000 1.007 24 R CB -0.272 29.991 30.300 -0.062 0.000 0.867 24 R HN 0.567 nan 8.270 nan 0.000 0.472 25 S N -1.123 114.496 115.700 -0.136 0.000 2.204 25 S HA 0.333 4.803 4.470 0.000 0.000 0.178 25 S C 0.023 174.370 174.600 -0.421 0.000 1.493 25 S CA -0.952 57.149 58.200 -0.165 0.000 1.266 25 S CB 1.335 64.470 63.200 -0.109 0.000 1.232 25 S HN -0.021 nan 8.310 nan 0.000 0.406 26 K N 0.728 120.737 120.400 -0.652 0.000 2.443 26 K HA 0.316 4.636 4.320 0.000 0.000 0.200 26 K C -0.946 174.599 176.600 -1.758 0.000 1.278 26 K CA 0.565 56.099 56.287 -1.255 0.000 0.925 26 K CB 0.345 31.949 32.500 -1.494 0.000 1.225 26 K HN 0.683 nan 8.250 nan 0.000 0.514 27 W N 3.469 124.286 121.300 -0.805 0.000 2.104 27 W HA 0.328 4.989 4.660 0.000 0.000 0.291 27 W C -1.982 173.832 176.519 -1.175 0.000 0.936 27 W CA -1.517 55.022 57.345 -1.343 0.000 1.856 27 W CB 1.099 29.936 29.460 -1.037 0.000 2.036 27 W HN -0.057 nan 8.180 nan 0.000 0.393 28 P HA -0.148 nan 4.420 nan 0.000 0.236 28 P C 0.471 177.567 177.300 -0.339 0.000 1.172 28 P CA 1.235 63.978 63.100 -0.596 0.000 0.759 28 P CB -0.053 31.131 31.700 -0.860 0.000 0.843 29 W N -2.001 119.247 121.300 -0.086 0.000 3.058 29 W HA 0.382 5.043 4.660 0.000 0.000 0.306 29 W C 0.540 177.081 176.519 0.036 0.000 1.188 29 W CA -0.503 56.837 57.345 -0.009 0.000 1.651 29 W CB -1.176 28.303 29.460 0.032 0.000 1.051 29 W HN -0.291 nan 8.180 nan 0.000 0.592 30 Q N 2.405 122.226 119.800 0.034 0.000 2.349 30 Q HA 0.221 4.561 4.340 0.000 0.000 0.287 30 Q C 0.006 176.131 176.000 0.208 0.000 1.044 30 Q CA 0.634 56.515 55.803 0.129 0.000 0.918 30 Q CB 1.593 30.288 28.738 -0.071 0.000 1.242 30 Q HN 0.287 nan 8.270 nan 0.000 0.405 31 V N -0.863 119.205 119.914 0.258 0.000 2.971 31 V HA 0.669 4.789 4.120 0.000 0.000 0.309 31 V C -0.667 175.556 176.094 0.215 0.000 1.130 31 V CA -0.939 61.483 62.300 0.203 0.000 0.964 31 V CB 2.267 34.158 31.823 0.115 0.000 1.029 31 V HN 0.621 nan 8.190 nan 0.000 0.427 32 S N 3.852 119.586 115.700 0.056 0.000 2.437 32 S HA 0.702 5.172 4.470 0.000 0.000 0.305 32 S C -0.526 174.001 174.600 -0.122 0.000 1.109 32 S CA -0.668 57.507 58.200 -0.041 0.000 1.099 32 S CB 0.496 63.485 63.200 -0.351 0.000 1.004 32 S HN 0.779 nan 8.310 nan 0.000 0.475 33 L N 6.066 127.122 121.223 -0.279 0.000 2.281 33 L HA 0.533 4.873 4.340 0.000 0.000 0.285 33 L C 0.376 177.076 176.870 -0.282 0.000 1.074 33 L CA -0.652 53.952 54.840 -0.394 0.000 0.817 33 L CB 0.539 42.072 42.059 -0.878 0.000 1.168 33 L HN 0.517 nan 8.230 nan 0.000 0.434 34 R N 2.961 123.542 120.500 0.135 0.000 2.732 34 R HA 0.725 5.065 4.340 0.000 0.000 0.278 34 R C -0.764 175.895 176.300 0.598 0.000 0.976 34 R CA -0.795 55.532 56.100 0.379 0.000 0.963 34 R CB 2.169 32.648 30.300 0.298 0.000 1.150 34 R HN 0.290 nan 8.270 nan 0.000 0.478 35 V N -0.023 120.153 119.914 0.438 0.000 2.919 35 V HA 0.311 4.431 4.120 0.000 0.000 0.316 35 V C -0.088 175.995 176.094 -0.019 0.000 1.077 35 V CA -1.129 61.271 62.300 0.167 0.000 0.977 35 V CB 1.778 33.460 31.823 -0.235 0.000 1.039 35 V HN 0.765 nan 8.190 nan 0.000 0.441 36 H N 2.553 121.342 119.070 -0.468 0.000 2.742 36 H HA 0.397 4.954 4.556 0.000 0.000 0.302 36 H C -0.086 174.834 175.328 -0.681 0.000 1.069 36 H CA -0.490 54.827 56.048 -1.219 0.000 1.446 36 H CB 0.304 29.351 29.762 -1.192 0.000 1.462 36 H HN 0.699 nan 8.280 nan 0.000 0.499 37 Y N 2.091 122.140 120.300 -0.419 0.000 3.073 37 Y HA -0.159 4.391 4.550 0.000 0.000 0.344 37 Y C -0.440 175.240 175.900 -0.367 0.000 1.277 37 Y CA -1.154 56.714 58.100 -0.387 0.000 1.534 37 Y CB -0.019 38.296 38.460 -0.241 0.000 1.273 37 Y HN 0.618 nan 8.280 nan 0.000 0.633 38 W N 5.726 126.927 121.300 -0.165 0.000 2.838 38 W HA 0.089 4.749 4.660 0.000 0.000 0.412 38 W C 0.449 176.911 176.519 -0.095 0.000 1.236 38 W CA -0.265 57.000 57.345 -0.133 0.000 1.501 38 W CB -0.170 29.288 29.460 -0.003 0.000 1.617 38 W HN 0.567 nan 8.180 nan 0.000 0.496 39 M N 3.718 123.171 119.600 -0.245 0.000 2.180 39 M HA 0.203 4.684 4.480 0.000 0.000 0.358 39 M C 0.315 176.702 176.300 0.145 0.000 1.233 39 M CA -0.660 54.527 55.300 -0.188 0.000 1.114 39 M CB 0.528 32.752 32.600 -0.627 0.000 1.594 39 M HN 0.418 nan 8.290 nan 0.000 0.467 40 H N 5.369 124.512 119.070 0.121 0.000 3.070 40 H HA 0.084 4.640 4.556 0.000 0.000 0.313 40 H C -0.379 175.009 175.328 0.099 0.000 0.997 40 H CA 0.875 56.919 56.048 -0.007 0.000 1.438 40 H CB 0.265 29.884 29.762 -0.239 0.000 1.455 40 H HN 0.693 nan 8.280 nan 0.000 0.575 41 F N 1.737 121.360 119.950 -0.545 0.000 2.784 41 F HA 0.451 4.978 4.527 0.000 0.000 0.323 41 F C -0.469 175.057 175.800 -0.457 0.000 1.085 41 F CA -0.704 57.060 58.000 -0.393 0.000 1.196 41 F CB -0.066 38.817 39.000 -0.194 0.000 1.053 41 F HN 0.509 nan 8.300 nan 0.000 0.578 42 c N -0.078 117.780 118.600 -1.236 0.000 3.216 42 c HA 0.726 5.296 4.570 0.000 0.000 0.346 42 c C 0.304 174.088 174.090 -0.510 0.000 1.384 42 c CA -0.535 55.343 56.329 -0.752 0.000 1.208 42 c CB 1.192 43.255 42.510 -0.745 0.000 1.483 42 c HN 0.705 nan 8.230 nan 0.000 0.453 43 G N -0.437 108.273 108.800 -0.151 0.000 2.685 43 G HA2 0.880 4.840 3.960 0.000 0.000 0.298 43 G HA3 0.880 4.840 3.960 0.000 0.000 0.298 43 G C -0.515 174.372 174.900 -0.021 0.000 1.277 43 G CA 0.147 45.282 45.100 0.058 0.000 0.986 43 G HN 1.517 nan 8.290 nan 0.000 0.487 44 G N -1.287 107.549 108.800 0.060 0.000 2.548 44 G HA2 0.677 4.637 3.960 0.000 0.000 0.301 44 G HA3 0.677 4.637 3.960 0.000 0.000 0.301 44 G C -0.937 174.042 174.900 0.131 0.000 1.349 44 G CA 0.262 45.395 45.100 0.054 0.000 0.792 44 G HN 1.482 nan 8.290 nan 0.000 0.481 45 S N -1.129 114.653 115.700 0.137 0.000 2.548 45 S HA 0.650 5.120 4.470 0.000 0.000 0.286 45 S C -1.086 173.629 174.600 0.192 0.000 1.098 45 S CA -0.695 57.630 58.200 0.209 0.000 0.930 45 S CB 2.035 65.316 63.200 0.134 0.000 1.070 45 S HN 0.977 nan 8.310 nan 0.000 0.480 46 L N 3.335 124.708 121.223 0.249 0.000 2.342 46 L HA 0.443 4.783 4.340 0.000 0.000 0.285 46 L C 0.754 177.754 176.870 0.217 0.000 1.095 46 L CA -0.320 54.655 54.840 0.224 0.000 0.843 46 L CB -0.055 42.136 42.059 0.219 0.000 1.201 46 L HN 0.853 nan 8.230 nan 0.000 0.445 47 I N 0.944 121.641 120.570 0.211 0.000 3.645 47 I HA 0.286 4.456 4.170 0.000 0.000 0.300 47 I C 0.174 176.449 176.117 0.264 0.000 1.260 47 I CA -0.070 61.343 61.300 0.187 0.000 1.365 47 I CB -0.074 38.015 38.000 0.149 0.000 1.077 47 I HN 0.645 nan 8.210 nan 0.000 0.439 48 H N 0.225 119.418 119.070 0.204 0.000 2.996 48 H HA 0.382 4.938 4.556 0.000 0.000 0.368 48 H C -2.588 172.875 175.328 0.224 0.000 1.185 48 H CA -1.420 54.757 56.048 0.214 0.000 1.160 48 H CB 2.184 32.098 29.762 0.254 0.000 1.820 48 H HN -0.345 nan 8.280 nan 0.000 0.547 49 P HA -0.135 nan 4.420 nan 0.000 0.224 49 P C 0.503 177.888 177.300 0.142 0.000 1.142 49 P CA 1.329 64.408 63.100 -0.035 0.000 0.778 49 P CB 0.261 31.866 31.700 -0.159 0.000 0.764 50 Q N -3.437 116.630 119.800 0.445 0.000 2.140 50 Q HA 0.100 4.441 4.340 0.000 0.000 0.227 50 Q C -0.727 175.298 176.000 0.042 0.000 0.798 50 Q CA -0.140 55.822 55.803 0.266 0.000 0.987 50 Q CB 0.525 29.443 28.738 0.299 0.000 1.161 50 Q HN 0.124 nan 8.270 nan 0.000 0.480 51 W N 0.050 121.485 121.300 0.224 0.000 2.785 51 W HA 0.562 5.222 4.660 0.000 0.000 0.333 51 W C -0.884 175.700 176.519 0.109 0.000 1.062 51 W CA -0.582 56.834 57.345 0.119 0.000 1.233 51 W CB 1.585 31.087 29.460 0.070 0.000 1.413 51 W HN -0.326 nan 8.180 nan 0.000 0.489 52 V N 4.493 124.563 119.914 0.261 0.000 2.495 52 V HA 0.440 4.560 4.120 0.000 0.000 0.298 52 V C -0.826 175.381 176.094 0.187 0.000 1.031 52 V CA -1.088 61.322 62.300 0.182 0.000 0.871 52 V CB 1.529 33.406 31.823 0.089 0.000 0.988 52 V HN 0.376 nan 8.190 nan 0.000 0.432 53 L N 4.779 126.096 121.223 0.156 0.000 2.295 53 L HA 0.878 5.218 4.340 0.000 0.000 0.285 53 L C -0.071 176.842 176.870 0.072 0.000 1.035 53 L CA 0.965 55.885 54.840 0.132 0.000 0.806 53 L CB 1.764 43.894 42.059 0.117 0.000 1.214 53 L HN 0.854 nan 8.230 nan 0.000 0.426 54 T N 3.098 117.675 114.554 0.038 0.000 2.731 54 T HA 0.775 5.126 4.350 0.000 0.000 0.300 54 T C -1.317 173.331 174.700 -0.087 0.000 1.283 54 T CA -0.113 61.967 62.100 -0.034 0.000 1.005 54 T CB 1.098 69.924 68.868 -0.070 0.000 1.420 54 T HN 0.913 nan 8.240 nan 0.000 0.503 55 A N 0.999 123.722 122.820 -0.161 0.000 2.363 55 A HA 0.695 5.015 4.320 0.000 0.000 0.270 55 A C 1.556 178.932 177.584 -0.347 0.000 1.121 55 A CA 0.286 52.190 52.037 -0.222 0.000 0.800 55 A CB 0.109 18.981 19.000 -0.213 0.000 1.052 55 A HN 1.282 nan 8.150 nan 0.000 0.493 56 A N 1.706 124.234 122.820 -0.487 0.000 1.933 56 A HA -0.178 4.142 4.320 0.000 0.000 0.218 56 A C 1.795 178.960 177.584 -0.699 0.000 1.175 56 A CA 1.781 53.388 52.037 -0.717 0.000 0.628 56 A CB -0.999 17.235 19.000 -1.275 0.000 0.814 56 A HN 1.122 nan 8.150 nan 0.000 0.444 57 H N -1.627 117.042 119.070 -0.670 0.000 2.560 57 H HA -0.059 4.497 4.556 0.000 0.000 0.283 57 H C 1.570 176.888 175.328 -0.017 0.000 1.028 57 H CA 1.312 57.279 56.048 -0.136 0.000 1.221 57 H CB -0.744 29.088 29.762 0.118 0.000 1.363 57 H HN 0.430 nan 8.280 nan 0.000 0.594 58 c N 1.199 119.578 118.600 -0.370 0.000 2.495 58 c HA 0.199 4.769 4.570 0.000 0.000 0.275 58 c C 1.426 175.599 174.090 0.138 0.000 1.392 58 c CA 0.258 56.520 56.329 -0.113 0.000 1.766 58 c CB -0.376 42.021 42.510 -0.189 0.000 1.933 58 c HN 0.556 nan 8.230 nan 0.000 0.519 59 V N -1.740 118.185 119.914 0.018 0.000 3.102 59 V HA 0.543 4.663 4.120 0.000 0.000 0.312 59 V C -0.847 175.267 176.094 0.033 0.000 1.135 59 V CA -0.851 61.477 62.300 0.046 0.000 1.022 59 V CB 1.092 32.949 31.823 0.057 0.000 1.056 59 V HN 0.061 nan 8.190 nan 0.000 0.436 60 D N 0.998 121.393 120.400 -0.008 0.000 2.662 60 D HA -0.028 4.613 4.640 0.000 0.000 0.237 60 D C 0.910 177.218 176.300 0.015 0.000 1.154 60 D CA 0.291 54.291 54.000 -0.001 0.000 0.861 60 D CB 0.715 41.508 40.800 -0.012 0.000 1.146 60 D HN 0.534 nan 8.370 nan 0.000 0.518 61 L N 4.384 125.618 121.223 0.017 0.000 2.189 61 L HA -0.146 4.194 4.340 0.000 0.000 0.214 61 L C 2.454 179.356 176.870 0.053 0.000 1.097 61 L CA 1.930 56.786 54.840 0.027 0.000 0.764 61 L CB -0.965 41.097 42.059 0.005 0.000 0.900 61 L HN 0.651 nan 8.230 nan 0.000 0.436 62 A N -0.546 122.306 122.820 0.053 0.000 1.902 62 A HA -0.123 4.197 4.320 0.000 0.000 0.217 62 A C 2.453 180.163 177.584 0.209 0.000 1.181 62 A CA 1.552 53.645 52.037 0.093 0.000 0.623 62 A CB -0.808 18.219 19.000 0.045 0.000 0.818 62 A HN 0.372 nan 8.150 nan 0.000 0.443 63 A N -1.329 121.577 122.820 0.143 0.000 2.172 63 A HA 0.308 4.628 4.320 0.000 0.000 0.216 63 A C 0.959 178.758 177.584 0.359 0.000 1.154 63 A CA 0.483 52.626 52.037 0.177 0.000 0.701 63 A CB -0.342 18.669 19.000 0.017 0.000 0.789 63 A HN 0.446 nan 8.150 nan 0.000 0.465 64 L N -0.996 120.398 121.223 0.285 0.000 2.331 64 L HA 0.687 5.028 4.340 0.000 0.000 0.275 64 L C 0.019 176.961 176.870 0.120 0.000 1.022 64 L CA -0.776 54.217 54.840 0.255 0.000 0.812 64 L CB 1.753 43.901 42.059 0.148 0.000 1.257 64 L HN 0.306 nan 8.230 nan 0.000 0.435 65 R N 1.247 121.779 120.500 0.053 0.000 2.594 65 R HA 0.580 4.920 4.340 0.000 0.000 0.265 65 R C -1.898 174.337 176.300 -0.107 0.000 1.070 65 R CA -0.516 55.462 56.100 -0.203 0.000 0.909 65 R CB 2.153 32.008 30.300 -0.741 0.000 1.243 65 R HN 0.300 nan 8.270 nan 0.000 0.455 66 V N 3.006 122.842 119.914 -0.130 0.000 2.547 66 V HA 0.474 4.594 4.120 0.000 0.000 0.299 66 V C -0.630 175.399 176.094 -0.108 0.000 1.040 66 V CA -0.592 61.652 62.300 -0.093 0.000 0.913 66 V CB 1.660 33.444 31.823 -0.066 0.000 0.992 66 V HN 0.691 nan 8.190 nan 0.000 0.449 67 Q N 3.776 123.520 119.800 -0.093 0.000 2.327 67 Q HA 0.572 4.912 4.340 0.000 0.000 0.270 67 Q C -1.057 174.918 176.000 -0.042 0.000 1.022 67 Q CA -0.255 55.492 55.803 -0.094 0.000 0.773 67 Q CB 1.425 30.071 28.738 -0.152 0.000 1.251 67 Q HN 0.685 nan 8.270 nan 0.000 0.457 68 L N 1.906 123.122 121.223 -0.011 0.000 2.470 68 L HA 0.373 4.713 4.340 0.000 0.000 0.243 68 L C 0.973 177.884 176.870 0.069 0.000 1.227 68 L CA -0.800 54.062 54.840 0.038 0.000 0.824 68 L CB 0.244 42.324 42.059 0.034 0.000 1.175 68 L HN 0.626 nan 8.230 nan 0.000 0.503 69 R N 2.045 122.604 120.500 0.099 0.000 2.500 69 R HA -0.054 4.287 4.340 0.000 0.000 0.281 69 R C -0.490 175.881 176.300 0.118 0.000 0.953 69 R CA 0.724 56.904 56.100 0.134 0.000 1.108 69 R CB -0.044 30.271 30.300 0.026 0.000 0.901 69 R HN 0.770 nan 8.270 nan 0.000 0.410 70 E N 2.526 122.856 120.200 0.218 0.000 2.335 70 E HA 0.019 4.369 4.350 0.000 0.000 0.280 70 E C -0.540 176.205 176.600 0.242 0.000 0.918 70 E CA -0.709 55.786 56.400 0.159 0.000 0.765 70 E CB 1.184 30.938 29.700 0.090 0.000 1.218 70 E HN 0.387 nan 8.360 nan 0.000 0.425 71 Q N 1.478 121.336 119.800 0.096 0.000 2.224 71 Q HA -0.006 4.334 4.340 0.000 0.000 0.203 71 Q C -0.521 175.379 176.000 -0.166 0.000 0.970 71 Q CA 1.755 57.519 55.803 -0.064 0.000 0.865 71 Q CB 0.058 28.692 28.738 -0.174 0.000 0.922 71 Q HN 0.631 nan 8.270 nan 0.000 0.445 72 H N -0.940 118.284 119.070 0.256 0.000 3.092 72 H HA 0.217 4.773 4.556 0.000 0.000 0.308 72 H C 0.257 175.799 175.328 0.356 0.000 1.047 72 H CA -0.388 55.849 56.048 0.315 0.000 1.466 72 H CB 0.989 30.816 29.762 0.108 0.000 1.597 72 H HN 0.008 nan 8.280 nan 0.000 0.512 73 L N 1.340 122.710 121.223 0.245 0.000 2.293 73 L HA -0.395 3.945 4.340 0.000 0.000 0.230 73 L C 0.623 177.180 176.870 -0.523 0.000 1.118 73 L CA 2.113 56.679 54.840 -0.456 0.000 0.846 73 L CB -0.177 41.321 42.059 -0.934 0.000 0.923 73 L HN 0.741 nan 8.230 nan 0.000 0.452 74 Y N -4.133 116.247 120.300 0.135 0.000 2.527 74 Y HA 0.194 4.744 4.550 0.000 0.000 0.247 74 Y C 0.574 176.355 175.900 -0.197 0.000 1.138 74 Y CA -0.998 57.040 58.100 -0.104 0.000 1.228 74 Y CB 0.026 38.373 38.460 -0.189 0.000 1.252 74 Y HN -0.016 nan 8.280 nan 0.000 0.531 80 D N 1.465 121.888 120.400 0.039 0.000 2.399 80 D HA 0.200 4.841 4.640 0.000 0.000 0.241 80 D C 0.137 176.432 176.300 -0.009 0.000 1.133 80 D CA 0.710 54.715 54.000 0.008 0.000 0.890 80 D CB 0.689 41.512 40.800 0.038 0.000 1.201 80 D HN 0.094 nan 8.370 nan 0.000 0.432 81 Q N 1.720 121.495 119.800 -0.040 0.000 3.891 81 Q HA 0.188 4.528 4.340 0.000 0.000 0.190 81 Q C -1.480 174.465 176.000 -0.091 0.000 0.886 81 Q CA -0.557 55.215 55.803 -0.051 0.000 0.747 81 Q CB 0.312 29.032 28.738 -0.028 0.000 1.476 81 Q HN 0.202 nan 8.270 nan 0.000 0.452 82 L N 2.569 123.703 121.223 -0.148 0.000 2.462 82 L HA 0.245 4.585 4.340 0.000 0.000 0.272 82 L C -0.316 176.430 176.870 -0.206 0.000 1.166 82 L CA 0.775 55.473 54.840 -0.236 0.000 0.880 82 L CB 0.198 41.989 42.059 -0.447 0.000 1.142 82 L HN 0.534 nan 8.230 nan 0.000 0.473 83 L N 6.579 127.696 121.223 -0.177 0.000 2.295 83 L HA 0.518 4.859 4.340 0.000 0.000 0.285 83 L C -1.999 174.776 176.870 -0.158 0.000 1.035 83 L CA -1.741 53.018 54.840 -0.135 0.000 0.806 83 L CB 1.776 43.781 42.059 -0.090 0.000 1.214 83 L HN 0.463 nan 8.230 nan 0.000 0.426 84 P HA 0.192 nan 4.420 nan 0.000 0.279 84 P C -0.906 176.333 177.300 -0.103 0.000 1.252 84 P CA -0.370 62.654 63.100 -0.126 0.000 0.811 84 P CB 1.807 33.448 31.700 -0.098 0.000 1.035 85 V N -1.675 118.186 119.914 -0.088 0.000 2.630 85 V HA 0.466 4.586 4.120 0.000 0.000 0.305 85 V C 1.251 177.288 176.094 -0.094 0.000 1.046 85 V CA -0.143 62.098 62.300 -0.098 0.000 0.934 85 V CB 0.999 32.775 31.823 -0.077 0.000 1.003 85 V HN 0.667 nan 8.190 nan 0.000 0.451 86 S N 2.841 118.462 115.700 -0.132 0.000 2.475 86 S HA 0.313 4.783 4.470 0.000 0.000 0.224 86 S C 0.756 175.294 174.600 -0.104 0.000 1.042 86 S CA 0.377 58.510 58.200 -0.112 0.000 0.935 86 S CB -0.104 63.016 63.200 -0.133 0.000 0.801 86 S HN 0.952 nan 8.310 nan 0.000 0.509 87 R N -0.013 120.399 120.500 -0.147 0.000 2.594 87 R HA 0.491 4.831 4.340 0.000 0.000 0.265 87 R C -2.147 174.086 176.300 -0.112 0.000 1.070 87 R CA -0.535 55.502 56.100 -0.105 0.000 0.909 87 R CB 1.030 31.275 30.300 -0.092 0.000 1.243 87 R HN 0.275 nan 8.270 nan 0.000 0.455 88 I N 5.326 125.870 120.570 -0.044 0.000 2.378 88 I HA 0.413 4.583 4.170 0.000 0.000 0.291 88 I C -0.409 175.717 176.117 0.015 0.000 0.992 88 I CA -0.834 60.458 61.300 -0.012 0.000 1.154 88 I CB 1.881 39.888 38.000 0.012 0.000 1.315 88 I HN 0.468 nan 8.210 nan 0.000 0.448 89 I N 6.927 127.520 120.570 0.037 0.000 2.439 89 I HA 0.374 4.544 4.170 0.000 0.000 0.285 89 I C -0.623 175.604 176.117 0.182 0.000 1.021 89 I CA -0.655 60.671 61.300 0.043 0.000 1.091 89 I CB 1.909 39.796 38.000 -0.188 0.000 1.242 89 I HN 0.179 nan 8.210 nan 0.000 0.439 90 V N 4.719 124.742 119.914 0.182 0.000 2.581 90 V HA 0.259 4.379 4.120 0.000 0.000 0.303 90 V C -0.103 176.102 176.094 0.185 0.000 1.041 90 V CA -0.844 61.544 62.300 0.147 0.000 0.907 90 V CB 1.737 33.608 31.823 0.081 0.000 0.994 90 V HN 0.611 nan 8.190 nan 0.000 0.442 91 H N 7.141 126.129 119.070 -0.138 0.000 3.004 91 H HA 0.102 4.658 4.556 0.000 0.000 0.316 91 H C -1.278 174.042 175.328 -0.014 0.000 1.014 91 H CA -0.781 55.064 56.048 -0.339 0.000 1.454 91 H CB 1.204 30.524 29.762 -0.736 0.000 1.472 91 H HN 0.406 nan 8.280 nan 0.000 0.571 92 P HA -0.215 nan 4.420 nan 0.000 0.220 92 P C 0.470 177.858 177.300 0.147 0.000 1.144 92 P CA 1.398 64.533 63.100 0.059 0.000 0.800 92 P CB 0.354 32.061 31.700 0.013 0.000 0.772 93 Q N -1.980 117.998 119.800 0.296 0.000 2.392 93 Q HA 0.101 4.441 4.340 0.000 0.000 0.203 93 Q C 0.450 176.570 176.000 0.200 0.000 0.917 93 Q CA -0.401 55.551 55.803 0.249 0.000 0.939 93 Q CB -0.142 28.768 28.738 0.287 0.000 1.063 93 Q HN 0.204 nan 8.270 nan 0.000 0.516 94 F N 0.360 120.369 119.950 0.098 0.000 2.504 94 F HA -0.010 4.517 4.527 0.000 0.000 0.369 94 F C 0.337 176.212 175.800 0.125 0.000 1.082 94 F CA 0.116 58.141 58.000 0.041 0.000 1.216 94 F CB 0.427 39.418 39.000 -0.014 0.000 1.108 94 F HN -0.029 nan 8.300 nan 0.000 0.554 95 Y N 3.202 122.861 120.300 -1.068 0.000 2.820 95 Y HA 0.332 4.883 4.550 0.000 0.000 0.261 95 Y C -0.148 175.047 175.900 -1.174 0.000 1.123 95 Y CA 0.357 57.934 58.100 -0.871 0.000 1.217 95 Y CB 0.321 38.535 38.460 -0.409 0.000 1.432 95 Y HN 0.459 nan 8.280 nan 0.000 0.461 96 T N 0.345 114.180 114.554 -1.198 0.000 2.916 96 T HA 0.566 4.916 4.350 0.000 0.000 0.305 96 T C 0.704 175.074 174.700 -0.551 0.000 1.119 96 T CA -0.130 61.453 62.100 -0.861 0.000 1.008 96 T CB 1.687 70.189 68.868 -0.608 0.000 1.129 96 T HN 0.164 nan 8.240 nan 0.000 0.480 97 A N 1.188 123.810 122.820 -0.330 0.000 1.933 97 A HA -0.120 4.200 4.320 0.000 0.000 0.218 97 A C 2.006 179.174 177.584 -0.693 0.000 1.175 97 A CA 1.638 53.507 52.037 -0.281 0.000 0.628 97 A CB -0.626 18.178 19.000 -0.328 0.000 0.814 97 A HN 0.730 nan 8.150 nan 0.000 0.444 98 Q N -0.312 118.886 119.800 -1.003 0.000 2.291 98 Q HA 0.032 4.372 4.340 0.000 0.000 0.206 98 Q C 1.516 177.184 176.000 -0.555 0.000 0.976 98 Q CA 1.144 56.227 55.803 -1.200 0.000 0.875 98 Q CB -0.372 27.759 28.738 -1.012 0.000 0.927 98 Q HN 0.789 nan 8.270 nan 0.000 0.450 99 I N -0.923 119.413 120.570 -0.390 0.000 3.793 99 I HA 0.179 4.349 4.170 0.000 0.000 0.315 99 I C 0.918 176.948 176.117 -0.146 0.000 1.275 99 I CA 0.173 61.340 61.300 -0.222 0.000 1.214 99 I CB -0.406 37.482 38.000 -0.187 0.000 1.018 99 I HN 0.216 nan 8.210 nan 0.000 0.439 100 G N 1.145 109.864 108.800 -0.135 0.000 2.760 100 G HA2 0.007 3.967 3.960 0.000 0.000 0.246 100 G HA3 0.007 3.967 3.960 0.000 0.000 0.246 100 G C 0.478 175.367 174.900 -0.018 0.000 1.359 100 G CA -0.358 44.714 45.100 -0.047 0.000 0.861 100 G HN 1.011 nan 8.290 nan 0.000 0.541 101 A N -1.501 121.261 122.820 -0.097 0.000 2.887 101 A HA -0.102 4.218 4.320 0.000 0.000 0.257 101 A C 0.709 178.165 177.584 -0.214 0.000 1.372 101 A CA 2.136 53.973 52.037 -0.334 0.000 0.879 101 A CB -1.779 17.116 19.000 -0.175 0.000 1.082 101 A HN 2.473 nan 8.150 nan 0.000 0.703 102 D N 0.128 120.483 120.400 -0.076 0.000 2.455 102 D HA 0.528 5.168 4.640 0.000 0.000 0.234 102 D C -0.140 175.960 176.300 -0.333 0.000 1.224 102 D CA 0.723 54.652 54.000 -0.119 0.000 0.999 102 D CB -0.305 40.576 40.800 0.136 0.000 1.072 102 D HN 0.712 nan 8.370 nan 0.000 0.514 103 I N 1.285 121.567 120.570 -0.479 0.000 2.908 103 I HA 0.676 4.846 4.170 0.000 0.000 0.300 103 I C -1.935 174.021 176.117 -0.268 0.000 1.385 103 I CA -0.601 60.484 61.300 -0.360 0.000 1.004 103 I CB 1.744 39.470 38.000 -0.458 0.000 1.309 103 I HN 0.357 nan 8.210 nan 0.000 0.449 104 A N 6.343 129.136 122.820 -0.045 0.000 2.605 104 A HA 0.749 5.069 4.320 0.000 0.000 0.294 104 A C -2.275 175.439 177.584 0.217 0.000 1.062 104 A CA -0.513 51.596 52.037 0.120 0.000 0.682 104 A CB 1.595 20.581 19.000 -0.023 0.000 1.278 104 A HN 0.584 nan 8.150 nan 0.000 0.410 105 L N 1.342 122.734 121.223 0.282 0.000 2.346 105 L HA 0.630 4.970 4.340 0.000 0.000 0.276 105 L C -0.906 176.069 176.870 0.176 0.000 1.006 105 L CA -0.563 54.444 54.840 0.279 0.000 0.817 105 L CB 1.719 43.987 42.059 0.348 0.000 1.272 105 L HN 0.593 nan 8.230 nan 0.000 0.421 106 L N 2.885 124.173 121.223 0.107 0.000 2.349 106 L HA 0.443 4.783 4.340 0.000 0.000 0.278 106 L C -0.254 176.453 176.870 -0.272 0.000 0.996 106 L CA -0.417 54.387 54.840 -0.059 0.000 0.825 106 L CB 2.084 44.123 42.059 -0.033 0.000 1.243 106 L HN 0.638 nan 8.230 nan 0.000 0.412 107 E N 4.118 123.973 120.200 -0.575 0.000 2.200 107 E HA 0.391 4.741 4.350 0.000 0.000 0.283 107 E C -0.886 175.410 176.600 -0.507 0.000 1.015 107 E CA -0.635 55.157 56.400 -1.014 0.000 0.819 107 E CB 1.111 30.020 29.700 -1.320 0.000 1.081 107 E HN 0.481 nan 8.360 nan 0.000 0.397 108 L N 4.224 125.207 121.223 -0.399 0.000 2.417 108 L HA 0.096 4.436 4.340 0.000 0.000 0.268 108 L C 1.612 178.369 176.870 -0.188 0.000 1.158 108 L CA 0.033 54.748 54.840 -0.210 0.000 0.819 108 L CB 0.718 42.706 42.059 -0.120 0.000 1.112 108 L HN 0.793 nan 8.230 nan 0.000 0.458 109 E N 1.247 121.370 120.200 -0.128 0.000 2.085 109 E HA -0.125 4.225 4.350 0.000 0.000 0.194 109 E C -0.078 176.483 176.600 -0.065 0.000 0.994 109 E CA 1.278 57.622 56.400 -0.094 0.000 0.801 109 E CB 0.376 30.034 29.700 -0.071 0.000 0.743 109 E HN 0.583 nan 8.360 nan 0.000 0.453 110 E N -0.256 119.913 120.200 -0.051 0.000 2.317 110 E HA 0.319 4.669 4.350 0.000 0.000 0.270 110 E C -2.597 173.998 176.600 -0.007 0.000 0.885 110 E CA -2.366 54.022 56.400 -0.021 0.000 0.760 110 E CB 2.132 31.823 29.700 -0.014 0.000 1.227 110 E HN -0.038 nan 8.360 nan 0.000 0.434 111 P HA -0.029 nan 4.420 nan 0.000 0.269 111 P C -0.538 176.777 177.300 0.026 0.000 1.209 111 P CA -0.268 62.856 63.100 0.041 0.000 0.776 111 P CB 0.470 32.205 31.700 0.057 0.000 0.876 112 V N -0.097 119.835 119.914 0.030 0.000 3.170 112 V HA 0.429 4.549 4.120 0.000 0.000 0.309 112 V C 0.127 176.240 176.094 0.031 0.000 1.071 112 V CA -0.663 61.654 62.300 0.029 0.000 1.063 112 V CB 0.947 32.794 31.823 0.040 0.000 1.123 112 V HN 0.346 nan 8.190 nan 0.000 0.464 113 K N 2.083 122.503 120.400 0.034 0.000 2.347 113 K HA 0.535 4.856 4.320 0.000 0.000 0.262 113 K C -0.445 176.187 176.600 0.053 0.000 1.052 113 K CA -0.659 55.649 56.287 0.036 0.000 0.946 113 K CB 1.175 33.694 32.500 0.031 0.000 1.220 113 K HN 0.933 nan 8.250 nan 0.000 0.450 114 V N 1.502 121.452 119.914 0.060 0.000 2.872 114 V HA 0.337 4.457 4.120 0.000 0.000 0.307 114 V C 0.188 176.337 176.094 0.093 0.000 1.072 114 V CA 0.046 62.403 62.300 0.095 0.000 1.148 114 V CB 0.933 32.817 31.823 0.102 0.000 0.954 114 V HN 0.885 nan 8.190 nan 0.000 0.490 115 S N 1.391 117.171 115.700 0.134 0.000 2.929 115 S HA 0.441 4.912 4.470 0.000 0.000 0.311 115 S C 0.903 175.607 174.600 0.173 0.000 1.213 115 S CA 0.021 58.288 58.200 0.111 0.000 0.908 115 S CB 0.870 64.133 63.200 0.104 0.000 1.287 115 S HN 1.730 nan 8.310 nan 0.000 0.594 116 S N -0.128 115.608 115.700 0.061 0.000 2.461 116 S HA 0.028 4.499 4.470 0.000 0.000 0.228 116 S C 1.161 175.671 174.600 -0.150 0.000 1.005 116 S CA 0.691 58.877 58.200 -0.024 0.000 0.942 116 S CB -0.822 62.244 63.200 -0.224 0.000 0.776 116 S HN 0.736 nan 8.310 nan 0.000 0.514 117 H N -0.210 118.880 119.070 0.033 0.000 2.582 117 H HA 0.451 5.007 4.556 0.000 0.000 0.269 117 H C 0.011 175.273 175.328 -0.110 0.000 0.962 117 H CA 0.553 56.563 56.048 -0.063 0.000 1.230 117 H CB 0.816 30.552 29.762 -0.044 0.000 1.445 117 H HN 0.331 nan 8.280 nan 0.000 0.528 118 V N 3.604 123.551 119.914 0.054 0.000 2.498 118 V HA 0.297 4.417 4.120 0.000 0.000 0.283 118 V C -1.148 174.999 176.094 0.087 0.000 1.015 118 V CA -0.476 61.831 62.300 0.011 0.000 0.867 118 V CB 1.071 32.928 31.823 0.057 0.000 1.025 118 V HN 0.560 nan 8.190 nan 0.000 0.441 119 H N 2.236 121.370 119.070 0.107 0.000 3.014 119 H HA 0.521 5.077 4.556 0.000 0.000 0.337 119 H C -0.501 174.971 175.328 0.239 0.000 1.320 119 H CA -0.147 55.982 56.048 0.134 0.000 1.128 119 H CB 1.742 31.566 29.762 0.104 0.000 1.862 119 H HN 0.555 nan 8.280 nan 0.000 0.536 120 T N -0.766 114.040 114.554 0.421 0.000 2.802 120 T HA 0.311 4.661 4.350 0.000 0.000 0.305 120 T C 0.342 175.298 174.700 0.428 0.000 1.053 120 T CA -0.544 61.776 62.100 0.366 0.000 1.058 120 T CB 1.289 70.295 68.868 0.230 0.000 0.988 120 T HN 0.411 nan 8.240 nan 0.000 0.539 121 V N 1.150 121.165 119.914 0.169 0.000 2.713 121 V HA 0.546 4.666 4.120 0.000 0.000 0.307 121 V C 0.107 176.159 176.094 -0.069 0.000 1.052 121 V CA -0.600 61.570 62.300 -0.218 0.000 0.967 121 V CB 1.934 33.194 31.823 -0.938 0.000 1.019 121 V HN 1.208 nan 8.190 nan 0.000 0.459 122 T N 7.170 121.688 114.554 -0.060 0.000 2.767 122 T HA 0.486 4.836 4.350 0.000 0.000 0.288 122 T C -0.120 174.597 174.700 0.028 0.000 0.963 122 T CA -0.244 61.875 62.100 0.033 0.000 1.019 122 T CB 0.673 69.588 68.868 0.078 0.000 0.923 122 T HN 0.506 nan 8.240 nan 0.000 0.468 123 L N 5.533 126.796 121.223 0.066 0.000 2.417 123 L HA 0.350 4.690 4.340 0.000 0.000 0.268 123 L C -1.525 175.424 176.870 0.132 0.000 1.158 123 L CA -1.954 52.935 54.840 0.082 0.000 0.819 123 L CB 0.215 42.325 42.059 0.083 0.000 1.112 123 L HN 0.383 nan 8.230 nan 0.000 0.458 124 P HA 0.299 nan 4.420 nan 0.000 0.276 124 P C -2.699 174.703 177.300 0.169 0.000 1.252 124 P CA -1.540 61.705 63.100 0.242 0.000 0.802 124 P CB 0.228 32.224 31.700 0.493 0.000 1.035 125 P HA 0.161 nan 4.420 nan 0.000 0.276 125 P C 0.331 177.676 177.300 0.075 0.000 1.252 125 P CA -0.229 62.915 63.100 0.075 0.000 0.802 125 P CB 0.139 31.854 31.700 0.025 0.000 1.035 126 A N 0.732 123.588 122.820 0.060 0.000 2.258 126 A HA 0.016 4.337 4.320 0.000 0.000 0.206 126 A C 1.260 178.856 177.584 0.021 0.000 1.222 126 A CA 0.975 53.042 52.037 0.049 0.000 0.822 126 A CB -1.008 18.011 19.000 0.033 0.000 0.804 126 A HN 0.428 nan 8.150 nan 0.000 0.483 127 S N -0.446 115.255 115.700 0.002 0.000 2.559 127 S HA 0.132 4.602 4.470 0.000 0.000 0.226 127 S C 0.299 174.858 174.600 -0.068 0.000 1.000 127 S CA -0.367 57.818 58.200 -0.025 0.000 0.948 127 S CB 0.343 63.525 63.200 -0.030 0.000 0.870 127 S HN 0.513 nan 8.310 nan 0.000 0.497 128 E N 2.172 122.310 120.200 -0.103 0.000 2.283 128 E HA 0.263 4.613 4.350 0.000 0.000 0.278 128 E C 0.556 177.021 176.600 -0.225 0.000 1.027 128 E CA 0.153 56.375 56.400 -0.298 0.000 0.843 128 E CB 1.512 30.862 29.700 -0.583 0.000 1.062 128 E HN 0.325 nan 8.360 nan 0.000 0.401 129 T N -0.581 113.819 114.554 -0.256 0.000 2.971 129 T HA 0.123 4.473 4.350 0.000 0.000 0.252 129 T C 0.443 175.202 174.700 0.099 0.000 1.022 129 T CA -0.396 61.691 62.100 -0.021 0.000 0.980 129 T CB -0.155 68.716 68.868 0.005 0.000 1.044 129 T HN 0.437 nan 8.240 nan 0.000 0.501 130 F N 2.112 122.073 119.950 0.019 0.000 2.797 130 F HA -0.117 4.410 4.527 0.000 0.000 0.273 130 F C -2.019 173.783 175.800 0.004 0.000 1.020 130 F CA -0.633 57.374 58.000 0.011 0.000 0.961 130 F CB -1.919 37.084 39.000 0.007 0.000 1.020 130 F HN 0.211 nan 8.300 nan 0.000 0.840 131 P HA 0.155 nan 4.420 nan 0.000 0.274 131 P C -2.324 175.010 177.300 0.057 0.000 1.256 131 P CA -1.122 62.014 63.100 0.061 0.000 0.795 131 P CB 0.402 32.116 31.700 0.023 0.000 1.038 132 P HA 0.026 nan 4.420 nan 0.000 0.268 132 P C 0.844 178.154 177.300 0.017 0.000 1.205 132 P CA 0.984 64.098 63.100 0.023 0.000 0.771 132 P CB 0.049 31.761 31.700 0.019 0.000 0.858 133 G N 1.622 110.427 108.800 0.009 0.000 2.278 133 G HA2 -0.179 3.781 3.960 0.000 0.000 0.210 133 G HA3 -0.179 3.781 3.960 0.000 0.000 0.210 133 G C 0.304 175.214 174.900 0.017 0.000 1.000 133 G CA -0.439 44.666 45.100 0.007 0.000 0.635 133 G HN 0.416 nan 8.290 nan 0.000 0.495 134 M N 2.336 121.957 119.600 0.035 0.000 2.249 134 M HA 0.252 4.732 4.480 0.000 0.000 0.340 134 M C -2.045 174.285 176.300 0.051 0.000 1.166 134 M CA -1.076 54.265 55.300 0.068 0.000 1.115 134 M CB 0.057 32.737 32.600 0.132 0.000 1.606 134 M HN 0.109 nan 8.290 nan 0.000 0.448 135 P HA 0.280 nan 4.420 nan 0.000 0.262 135 P C -1.135 176.283 177.300 0.198 0.000 1.620 135 P CA -0.288 62.877 63.100 0.109 0.000 1.089 135 P CB -0.017 31.821 31.700 0.229 0.000 1.601 136 c N 3.289 121.870 118.600 -0.032 0.000 2.454 136 c HA 0.669 5.239 4.570 0.000 0.000 0.336 136 c C -0.354 173.569 174.090 -0.278 0.000 1.189 136 c CA -0.242 56.110 56.329 0.037 0.000 1.877 136 c CB 0.637 43.114 42.510 -0.055 0.000 2.348 136 c HN 0.530 nan 8.230 nan 0.000 0.508 137 W N 0.494 121.793 121.300 -0.001 0.000 2.936 137 W HA 0.681 5.342 4.660 0.000 0.000 0.338 137 W C -0.976 175.371 176.519 -0.286 0.000 1.121 137 W CA -0.618 56.638 57.345 -0.150 0.000 1.209 137 W CB 1.122 30.438 29.460 -0.240 0.000 1.420 137 W HN 0.368 nan 8.180 nan 0.000 0.516 138 V N 1.960 121.836 119.914 -0.064 0.000 2.628 138 V HA 0.820 4.941 4.120 0.000 0.000 0.306 138 V C -0.065 175.889 176.094 -0.234 0.000 1.045 138 V CA -0.842 61.392 62.300 -0.109 0.000 0.905 138 V CB 1.597 33.429 31.823 0.016 0.000 0.997 138 V HN 0.580 nan 8.190 nan 0.000 0.436 139 T N 0.043 114.404 114.554 -0.322 0.000 2.906 139 T HA 0.973 5.323 4.350 0.000 0.000 0.295 139 T C -0.200 174.303 174.700 -0.329 0.000 1.075 139 T CA -0.254 61.566 62.100 -0.466 0.000 1.005 139 T CB 2.128 70.480 68.868 -0.860 0.000 1.136 139 T HN 1.611 nan 8.240 nan 0.000 0.498 140 G N -0.397 108.151 108.800 -0.420 0.000 2.321 140 G HA2 0.352 4.313 3.960 0.000 0.000 0.298 140 G HA3 0.352 4.313 3.960 0.000 0.000 0.298 140 G C -1.288 173.401 174.900 -0.351 0.000 1.385 140 G CA -0.853 44.048 45.100 -0.333 0.000 0.856 140 G HN 0.697 nan 8.290 nan 0.000 0.584 141 W N 1.053 122.281 121.300 -0.119 0.000 2.926 141 W HA 0.409 5.069 4.660 0.000 0.000 0.419 141 W C 1.021 177.488 176.519 -0.087 0.000 0.993 141 W CA -0.146 57.098 57.345 -0.168 0.000 2.025 141 W CB 1.028 30.234 29.460 -0.424 0.000 1.152 141 W HN 0.815 nan 8.180 nan 0.000 0.659 142 G N 0.827 109.740 108.800 0.189 0.000 2.621 142 G HA2 0.083 4.043 3.960 0.000 0.000 0.271 142 G HA3 0.083 4.043 3.960 0.000 0.000 0.271 142 G C -0.119 174.867 174.900 0.144 0.000 1.236 142 G CA -0.407 44.803 45.100 0.184 0.000 0.958 142 G HN -0.156 nan 8.290 nan 0.000 0.512 143 D N -0.739 119.741 120.400 0.135 0.000 2.601 143 D HA -0.033 4.607 4.640 0.000 0.000 0.229 143 D C 1.693 178.047 176.300 0.090 0.000 1.140 143 D CA 0.353 54.421 54.000 0.114 0.000 0.862 143 D CB 1.324 42.183 40.800 0.098 0.000 1.192 143 D HN 0.247 nan 8.370 nan 0.000 0.480 144 V N -1.562 118.404 119.914 0.086 0.000 3.541 144 V HA 0.133 4.253 4.120 0.000 0.000 0.267 144 V C 0.505 176.629 176.094 0.051 0.000 1.213 144 V CA 0.586 62.925 62.300 0.066 0.000 1.149 144 V CB -0.020 31.845 31.823 0.069 0.000 0.822 144 V HN 0.447 nan 8.190 nan 0.000 0.462 145 D N -1.124 119.307 120.400 0.053 0.000 2.809 145 D HA 0.179 4.819 4.640 0.000 0.000 0.336 145 D C -1.283 175.043 176.300 0.044 0.000 1.367 145 D CA -0.668 53.356 54.000 0.041 0.000 0.815 145 D CB 0.656 41.477 40.800 0.036 0.000 1.381 145 D HN 0.057 nan 8.370 nan 0.000 0.471 146 N N 2.152 120.873 118.700 0.035 0.000 2.468 146 N HA 0.113 4.853 4.740 0.000 0.000 0.265 146 N C -0.333 175.202 175.510 0.042 0.000 1.199 146 N CA 0.618 53.689 53.050 0.037 0.000 0.928 146 N CB 0.241 38.745 38.487 0.027 0.000 1.059 146 N HN 0.348 nan 8.380 nan 0.000 0.467 150 R N 0.629 121.193 120.500 0.106 0.000 2.738 150 R HA 0.372 4.712 4.340 0.000 0.000 0.268 150 R C 0.563 176.964 176.300 0.167 0.000 1.062 150 R CA -0.488 55.698 56.100 0.143 0.000 1.158 150 R CB 0.315 30.710 30.300 0.159 0.000 1.046 150 R HN 0.251 nan 8.270 nan 0.000 0.493 151 L N 1.774 123.129 121.223 0.219 0.000 2.506 151 L HA 0.245 4.585 4.340 0.000 0.000 0.199 151 L C -1.260 175.796 176.870 0.310 0.000 1.178 151 L CA -1.246 53.748 54.840 0.257 0.000 0.868 151 L CB -0.742 41.505 42.059 0.312 0.000 1.451 151 L HN 0.878 nan 8.230 nan 0.000 0.526 152 P HA -0.195 nan 4.420 nan 0.000 0.302 152 P C -0.595 176.738 177.300 0.055 0.000 1.472 152 P CA 0.294 63.215 63.100 -0.298 0.000 0.748 152 P CB -1.188 30.215 31.700 -0.496 0.000 1.560 153 F N -2.630 117.508 119.950 0.313 0.000 2.866 153 F HA -0.153 4.374 4.527 0.000 0.000 0.254 153 F C -1.566 174.473 175.800 0.397 0.000 1.009 153 F CA -0.723 57.477 58.000 0.334 0.000 0.907 153 F CB -2.694 36.484 39.000 0.297 0.000 0.859 153 F HN 0.247 nan 8.300 nan 0.000 0.842 154 P HA 0.273 nan 4.420 nan 0.000 0.279 154 P C -0.020 177.312 177.300 0.054 0.000 1.239 154 P CA -0.509 62.684 63.100 0.155 0.000 0.789 154 P CB 1.814 33.558 31.700 0.074 0.000 0.933 155 L N 3.756 124.879 121.223 -0.166 0.000 2.477 155 L HA 0.112 4.452 4.340 0.000 0.000 0.272 155 L C 0.313 176.981 176.870 -0.337 0.000 1.157 155 L CA 0.829 55.306 54.840 -0.606 0.000 0.889 155 L CB -0.455 41.207 42.059 -0.662 0.000 1.158 155 L HN 0.258 nan 8.230 nan 0.000 0.473 156 K N 5.026 125.234 120.400 -0.320 0.000 2.123 156 K HA 0.460 4.781 4.320 0.000 0.000 0.248 156 K C -0.867 175.622 176.600 -0.186 0.000 0.969 156 K CA -0.732 55.460 56.287 -0.158 0.000 0.882 156 K CB 1.845 34.299 32.500 -0.076 0.000 1.080 156 K HN 0.767 nan 8.250 nan 0.000 0.441 157 Q N -0.508 119.254 119.800 -0.063 0.000 2.456 157 Q HA 0.708 5.048 4.340 0.000 0.000 0.283 157 Q C -1.579 174.505 176.000 0.139 0.000 1.084 157 Q CA -1.014 54.767 55.803 -0.037 0.000 0.801 157 Q CB 2.328 31.108 28.738 0.070 0.000 1.434 157 Q HN 0.303 nan 8.270 nan 0.000 0.419 158 V N 0.790 120.826 119.914 0.203 0.000 2.932 158 V HA 0.440 4.560 4.120 0.000 0.000 0.307 158 V C -1.623 174.454 176.094 -0.029 0.000 1.147 158 V CA -0.742 61.645 62.300 0.145 0.000 0.951 158 V CB 2.336 34.171 31.823 0.020 0.000 1.031 158 V HN 0.852 nan 8.190 nan 0.000 0.426 159 K N 4.860 124.984 120.400 -0.460 0.000 2.267 159 K HA 0.628 4.949 4.320 0.000 0.000 0.282 159 K C -0.666 175.614 176.600 -0.534 0.000 1.078 159 K CA -0.354 55.250 56.287 -1.138 0.000 0.903 159 K CB 1.183 32.834 32.500 -1.416 0.000 1.111 159 K HN 0.745 nan 8.250 nan 0.000 0.475 160 V N 2.031 121.685 119.914 -0.432 0.000 2.769 160 V HA 0.705 4.825 4.120 0.000 0.000 0.312 160 V C -2.641 173.315 176.094 -0.230 0.000 1.058 160 V CA -2.374 59.774 62.300 -0.254 0.000 0.952 160 V CB 1.503 33.219 31.823 -0.178 0.000 1.019 160 V HN 0.684 nan 8.190 nan 0.000 0.445 161 P HA 0.451 nan 4.420 nan 0.000 0.297 161 P C -0.356 176.891 177.300 -0.088 0.000 1.319 161 P CA -0.415 62.619 63.100 -0.109 0.000 0.810 161 P CB 1.388 33.040 31.700 -0.080 0.000 0.947 162 I N 3.553 124.081 120.570 -0.070 0.000 3.112 162 I HA 0.211 4.381 4.170 0.000 0.000 0.284 162 I C 0.904 177.009 176.117 -0.019 0.000 1.227 162 I CA 0.291 61.562 61.300 -0.048 0.000 1.369 162 I CB -0.150 37.851 38.000 0.001 0.000 1.376 162 I HN 0.504 nan 8.210 nan 0.000 0.608 163 M N 2.551 122.150 119.600 -0.003 0.000 2.284 163 M HA 0.268 4.748 4.480 0.000 0.000 0.281 163 M C -0.672 175.645 176.300 0.028 0.000 1.083 163 M CA -0.455 54.853 55.300 0.013 0.000 0.965 163 M CB 1.707 34.314 32.600 0.011 0.000 1.717 163 M HN 0.509 nan 8.290 nan 0.000 0.479 164 E N 2.376 122.603 120.200 0.045 0.000 2.652 164 E HA -0.082 4.268 4.350 0.000 0.000 0.255 164 E C 0.342 176.963 176.600 0.035 0.000 0.952 164 E CA 0.237 56.678 56.400 0.067 0.000 0.947 164 E CB 0.574 30.339 29.700 0.108 0.000 0.912 164 E HN 0.663 nan 8.360 nan 0.000 0.489 165 N N 2.184 120.865 118.700 -0.031 0.000 2.069 165 N HA -0.231 4.510 4.740 0.000 0.000 0.196 165 N C 1.081 176.496 175.510 -0.158 0.000 1.024 165 N CA 1.662 54.630 53.050 -0.136 0.000 0.869 165 N CB -0.206 38.123 38.487 -0.264 0.000 1.035 165 N HN 0.521 nan 8.380 nan 0.000 0.434 166 H N -0.517 118.578 119.070 0.041 0.000 2.353 166 H HA 0.017 4.573 4.556 0.000 0.000 0.300 166 H C 1.674 177.027 175.328 0.043 0.000 1.090 166 H CA 1.017 57.089 56.048 0.040 0.000 1.327 166 H CB 0.023 29.805 29.762 0.034 0.000 1.383 166 H HN 0.156 nan 8.280 nan 0.000 0.508 167 I N -0.224 120.432 120.570 0.143 0.000 2.315 167 I HA -0.262 3.908 4.170 0.000 0.000 0.248 167 I C 2.654 178.819 176.117 0.080 0.000 1.117 167 I CA 0.687 62.044 61.300 0.095 0.000 1.404 167 I CB -1.087 36.956 38.000 0.071 0.000 1.071 167 I HN 0.438 nan 8.210 nan 0.000 0.419 168 c N 1.247 119.890 118.600 0.072 0.000 2.436 168 c HA -0.235 4.335 4.570 0.000 0.000 0.277 168 c C 2.731 176.915 174.090 0.157 0.000 1.241 168 c CA 1.672 58.061 56.329 0.099 0.000 1.721 168 c CB -0.970 41.580 42.510 0.065 0.000 2.043 168 c HN 0.579 nan 8.230 nan 0.000 0.472 169 D N 0.273 120.727 120.400 0.089 0.000 2.149 169 D HA -0.142 4.498 4.640 0.000 0.000 0.194 169 D C 2.141 178.525 176.300 0.140 0.000 1.001 169 D CA 2.200 56.255 54.000 0.091 0.000 0.849 169 D CB -0.178 40.646 40.800 0.039 0.000 0.939 169 D HN 0.562 nan 8.370 nan 0.000 0.449 170 A N 0.346 123.235 122.820 0.115 0.000 1.858 170 A HA -0.195 4.125 4.320 0.000 0.000 0.216 170 A C 2.150 179.790 177.584 0.094 0.000 1.190 170 A CA 1.781 53.877 52.037 0.098 0.000 0.617 170 A CB -0.585 18.462 19.000 0.079 0.000 0.827 170 A HN 0.228 nan 8.150 nan 0.000 0.443 171 K N -1.732 118.716 120.400 0.082 0.000 2.160 171 K HA -0.195 4.125 4.320 0.000 0.000 0.206 171 K C 1.760 178.362 176.600 0.003 0.000 1.047 171 K CA 1.839 58.139 56.287 0.021 0.000 0.930 171 K CB -0.356 32.135 32.500 -0.015 0.000 0.720 171 K HN 0.632 nan 8.250 nan 0.000 0.450 172 Y N 0.959 121.260 120.300 0.003 0.000 2.159 172 Y HA -0.145 4.406 4.550 0.000 0.000 0.263 172 Y C 0.807 176.726 175.900 0.031 0.000 1.082 172 Y CA 0.841 58.949 58.100 0.014 0.000 1.072 172 Y CB -0.163 38.312 38.460 0.024 0.000 1.003 172 Y HN -0.323 nan 8.280 nan 0.000 0.474 173 V N 1.738 121.671 119.914 0.031 0.000 3.910 173 V HA -0.309 3.811 4.120 0.000 0.000 0.510 173 V C 0.110 176.224 176.094 0.033 0.000 0.682 173 V CA 0.557 62.873 62.300 0.027 0.000 2.016 173 V CB -0.834 31.002 31.823 0.023 0.000 2.410 173 V HN 0.402 nan 8.190 nan 0.000 0.511 174 R N 4.831 125.348 120.500 0.028 0.000 2.288 174 R HA 0.339 4.679 4.340 0.000 0.000 0.330 174 R C 1.000 177.310 176.300 0.016 0.000 1.069 174 R CA -0.286 55.831 56.100 0.027 0.000 0.941 174 R CB 0.314 30.628 30.300 0.024 0.000 0.998 174 R HN 0.777 nan 8.270 nan 0.000 0.452 175 I N 3.596 124.181 120.570 0.025 0.000 2.400 175 I HA -0.066 4.104 4.170 0.000 0.000 0.248 175 I C 0.342 176.474 176.117 0.025 0.000 1.109 175 I CA 0.556 61.871 61.300 0.025 0.000 1.425 175 I CB 0.360 38.387 38.000 0.045 0.000 1.094 175 I HN 0.287 nan 8.210 nan 0.000 0.425 176 V N 3.100 123.000 119.914 -0.024 0.000 2.320 176 V HA 0.211 4.331 4.120 0.000 0.000 0.265 176 V C 0.230 176.304 176.094 -0.032 0.000 1.048 176 V CA -0.541 61.734 62.300 -0.042 0.000 0.865 176 V CB 0.471 32.227 31.823 -0.112 0.000 1.043 176 V HN 0.195 nan 8.190 nan 0.000 0.474 177 R N 2.697 123.195 120.500 -0.003 0.000 2.784 177 R HA 0.129 4.469 4.340 0.000 0.000 0.266 177 R C 1.216 177.481 176.300 -0.059 0.000 1.044 177 R CA 0.008 56.089 56.100 -0.032 0.000 1.151 177 R CB 0.199 30.476 30.300 -0.038 0.000 1.037 177 R HN 0.590 nan 8.270 nan 0.000 0.478 178 D N 0.721 121.085 120.400 -0.060 0.000 2.264 178 D HA -0.151 4.489 4.640 0.000 0.000 0.208 178 D C 0.608 176.854 176.300 -0.091 0.000 0.966 178 D CA 1.254 55.237 54.000 -0.028 0.000 0.864 178 D CB -0.002 40.847 40.800 0.080 0.000 0.933 178 D HN 0.646 nan 8.370 nan 0.000 0.499 179 D N -0.222 119.980 120.400 -0.330 0.000 2.340 179 D HA -0.063 4.577 4.640 0.000 0.000 0.220 179 D C 0.829 177.073 176.300 -0.093 0.000 1.039 179 D CA 0.086 53.782 54.000 -0.507 0.000 0.866 179 D CB 0.199 40.426 40.800 -0.954 0.000 0.913 179 D HN 0.197 nan 8.370 nan 0.000 0.523 180 M N 0.389 119.967 119.600 -0.037 0.000 2.613 180 M HA 0.531 5.012 4.480 0.000 0.000 0.301 180 M C -0.600 175.719 176.300 0.030 0.000 1.205 180 M CA -0.984 54.333 55.300 0.029 0.000 0.950 180 M CB 2.797 35.425 32.600 0.046 0.000 1.585 180 M HN -0.131 nan 8.290 nan 0.000 0.490 181 L N 0.293 121.548 121.223 0.053 0.000 2.505 181 L HA 0.546 4.887 4.340 0.000 0.000 0.266 181 L C -1.688 175.231 176.870 0.082 0.000 0.954 181 L CA -0.548 54.319 54.840 0.045 0.000 0.852 181 L CB 1.574 43.648 42.059 0.026 0.000 1.282 181 L HN 0.838 nan 8.230 nan 0.000 0.403 182 c N 3.665 122.288 118.600 0.038 0.000 2.351 182 c HA 1.006 5.576 4.570 0.000 0.000 0.359 182 c C 0.372 174.473 174.090 0.017 0.000 1.193 182 c CA -0.170 56.201 56.329 0.069 0.000 2.270 182 c CB 0.825 43.358 42.510 0.039 0.000 2.369 182 c HN 0.947 nan 8.230 nan 0.000 0.553 183 A N 1.280 124.138 122.820 0.063 0.000 2.583 183 A HA 0.840 5.160 4.320 0.000 0.000 0.298 183 A C -0.498 177.104 177.584 0.031 0.000 1.055 183 A CA 0.392 52.402 52.037 -0.045 0.000 0.714 183 A CB 0.673 19.502 19.000 -0.285 0.000 1.277 183 A HN 2.561 nan 8.150 nan 0.000 0.406 184 G N 0.985 109.771 108.800 -0.023 0.000 2.392 184 G HA2 0.527 4.487 3.960 0.000 0.000 0.677 184 G HA3 0.527 4.487 3.960 0.000 0.000 0.677 184 G C -1.130 173.754 174.900 -0.026 0.000 1.334 184 G CA 0.135 45.226 45.100 -0.015 0.000 0.961 184 G HN 2.430 nan 8.290 nan 0.000 0.616 185 N N -2.880 115.801 118.700 -0.032 0.000 3.102 185 N HA 0.660 5.400 4.740 0.000 0.000 0.299 185 N C 1.128 176.619 175.510 -0.032 0.000 1.482 185 N CA 0.327 53.356 53.050 -0.035 0.000 0.785 185 N CB 0.341 38.806 38.487 -0.036 0.000 1.680 185 N HN 0.794 nan 8.380 nan 0.000 0.594 186 T N -2.098 112.436 114.554 -0.032 0.000 3.025 186 T HA -0.111 4.239 4.350 0.000 0.000 0.270 186 T C 0.989 175.677 174.700 -0.019 0.000 1.126 186 T CA 1.313 63.397 62.100 -0.028 0.000 1.105 186 T CB -0.574 68.278 68.868 -0.027 0.000 0.884 186 T HN 0.747 nan 8.240 nan 0.000 0.522 187 R N 0.084 120.573 120.500 -0.018 0.000 2.549 187 R HA 0.320 4.661 4.340 0.000 0.000 0.361 187 R C -0.082 176.211 176.300 -0.012 0.000 0.969 187 R CA -0.627 55.466 56.100 -0.011 0.000 1.158 187 R CB 0.760 31.055 30.300 -0.008 0.000 1.456 187 R HN 0.101 nan 8.270 nan 0.000 0.540 188 R N 1.155 121.643 120.500 -0.019 0.000 2.531 188 R HA 0.327 4.667 4.340 0.000 0.000 0.293 188 R C -1.898 174.393 176.300 -0.015 0.000 1.124 188 R CA -0.628 55.458 56.100 -0.023 0.000 0.945 188 R CB 1.890 32.161 30.300 -0.049 0.000 1.195 188 R HN 0.085 nan 8.270 nan 0.000 0.433 189 D N 0.616 121.017 120.400 0.001 0.000 2.683 189 D HA 0.125 4.765 4.640 0.000 0.000 0.246 189 D C -0.685 175.634 176.300 0.032 0.000 1.238 189 D CA -0.196 53.819 54.000 0.024 0.000 0.759 189 D CB 1.861 42.667 40.800 0.010 0.000 1.349 189 D HN 0.375 nan 8.370 nan 0.000 0.426 190 S N 0.136 115.870 115.700 0.056 0.000 2.645 190 S HA 0.728 5.199 4.470 0.000 0.000 0.266 190 S C 0.167 174.771 174.600 0.006 0.000 1.258 190 S CA -0.428 57.793 58.200 0.035 0.000 0.990 190 S CB 1.354 64.577 63.200 0.037 0.000 0.967 190 S HN 0.754 nan 8.310 nan 0.000 0.556 191 c N -0.021 118.589 118.600 0.017 0.000 3.316 191 c HA 0.577 5.148 4.570 0.000 0.000 0.360 191 c C -0.866 173.257 174.090 0.054 0.000 1.560 191 c CA -0.509 55.837 56.329 0.028 0.000 1.229 191 c CB 0.722 43.255 42.510 0.039 0.000 1.823 191 c HN 1.126 nan 8.230 nan 0.000 0.440 192 Q N 0.789 120.630 119.800 0.068 0.000 2.304 192 Q HA 0.398 4.738 4.340 0.000 0.000 0.315 192 Q C 1.058 177.132 176.000 0.124 0.000 1.075 192 Q CA 2.529 58.389 55.803 0.094 0.000 0.988 192 Q CB 0.116 28.909 28.738 0.091 0.000 1.146 192 Q HN 2.093 nan 8.270 nan 0.000 0.383 193 G N 3.658 112.541 108.800 0.138 0.000 2.195 193 G HA2 -0.238 3.722 3.960 0.000 0.000 0.246 193 G HA3 -0.238 3.722 3.960 0.000 0.000 0.246 193 G C 0.467 175.511 174.900 0.241 0.000 0.984 193 G CA 0.276 45.495 45.100 0.198 0.000 0.633 193 G HN 0.704 nan 8.290 nan 0.000 0.525 194 D N 0.738 121.227 120.400 0.148 0.000 2.346 194 D HA 0.196 4.836 4.640 0.000 0.000 0.206 194 D C 1.428 177.767 176.300 0.066 0.000 1.001 194 D CA 0.662 54.732 54.000 0.118 0.000 0.871 194 D CB 0.095 40.932 40.800 0.062 0.000 0.943 194 D HN 0.342 nan 8.370 nan 0.000 0.518 195 S N -0.455 115.274 115.700 0.047 0.000 2.571 195 S HA 0.210 4.680 4.470 0.000 0.000 0.298 195 S C 1.578 176.132 174.600 -0.077 0.000 1.280 195 S CA 1.051 59.257 58.200 0.010 0.000 1.052 195 S CB 0.659 63.884 63.200 0.043 0.000 0.799 195 S HN 0.503 nan 8.310 nan 0.000 0.501 196 G N 2.158 110.911 108.800 -0.077 0.000 2.253 196 G HA2 -0.217 3.743 3.960 0.000 0.000 0.251 196 G HA3 -0.217 3.743 3.960 0.000 0.000 0.251 196 G C 0.490 175.380 174.900 -0.016 0.000 0.998 196 G CA 0.174 45.218 45.100 -0.094 0.000 0.621 196 G HN 1.165 nan 8.290 nan 0.000 0.524 197 G N 0.915 109.726 108.800 0.018 0.000 2.684 197 G HA2 0.551 4.511 3.960 0.000 0.000 0.255 197 G HA3 0.551 4.511 3.960 0.000 0.000 0.255 197 G C -2.006 172.929 174.900 0.059 0.000 1.219 197 G CA -0.012 45.118 45.100 0.050 0.000 0.901 197 G HN 0.451 nan 8.290 nan 0.000 0.548 198 P HA 0.362 nan 4.420 nan 0.000 0.290 198 P C -1.265 176.035 177.300 0.000 0.000 1.283 198 P CA -0.741 62.380 63.100 0.034 0.000 0.869 198 P CB 2.233 33.963 31.700 0.051 0.000 1.100 199 L N 4.536 125.735 121.223 -0.040 0.000 2.324 199 L HA 0.403 4.743 4.340 0.000 0.000 0.274 199 L C -0.801 175.990 176.870 -0.130 0.000 1.012 199 L CA -0.830 53.926 54.840 -0.141 0.000 0.859 199 L CB 0.685 42.535 42.059 -0.349 0.000 1.224 199 L HN 0.180 nan 8.230 nan 0.000 0.429 200 V N 2.020 121.925 119.914 -0.016 0.000 2.513 200 V HA 0.736 4.856 4.120 0.000 0.000 0.299 200 V C -0.194 176.146 176.094 0.410 0.000 1.035 200 V CA -0.571 61.807 62.300 0.130 0.000 0.889 200 V CB 1.050 32.983 31.823 0.182 0.000 0.988 200 V HN 0.806 nan 8.190 nan 0.000 0.440 201 c N 4.153 122.999 118.600 0.410 0.000 2.411 201 c HA 0.547 5.117 4.570 0.000 0.000 0.330 201 c C 0.279 174.650 174.090 0.469 0.000 1.224 201 c CA -0.800 55.829 56.329 0.500 0.000 1.770 201 c CB 1.312 44.053 42.510 0.385 0.000 2.297 201 c HN 1.013 nan 8.230 nan 0.000 0.507 202 K N 2.328 122.839 120.400 0.184 0.000 2.183 202 K HA 0.378 4.698 4.320 0.000 0.000 0.272 202 K C -0.914 175.623 176.600 -0.105 0.000 1.113 202 K CA 0.003 56.081 56.287 -0.348 0.000 0.949 202 K CB 0.183 32.145 32.500 -0.898 0.000 1.365 202 K HN 0.612 nan 8.250 nan 0.000 0.420 203 V N 4.765 124.673 119.914 -0.010 0.000 2.364 203 V HA 0.045 4.166 4.120 0.000 0.000 0.272 203 V C 0.456 176.518 176.094 -0.054 0.000 1.036 203 V CA -0.688 61.606 62.300 -0.009 0.000 0.880 203 V CB 0.758 32.590 31.823 0.015 0.000 0.991 203 V HN 0.910 nan 8.190 nan 0.000 0.460 204 N N 4.205 122.867 118.700 -0.063 0.000 2.725 204 N HA -0.210 4.530 4.740 0.000 0.000 0.251 204 N C 1.130 176.590 175.510 -0.082 0.000 1.031 204 N CA 1.685 54.698 53.050 -0.062 0.000 0.720 204 N CB -1.085 37.374 38.487 -0.047 0.000 0.930 204 N HN 1.470 nan 8.380 nan 0.000 0.543 205 G N -2.239 106.484 108.800 -0.129 0.000 2.245 205 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 205 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 205 G C 0.272 175.048 174.900 -0.207 0.000 0.985 205 G CA 0.892 45.893 45.100 -0.165 0.000 0.625 205 G HN 0.733 nan 8.290 nan 0.000 0.536 206 T N 0.563 115.023 114.554 -0.157 0.000 2.779 206 T HA 0.449 4.799 4.350 0.000 0.000 0.280 206 T C -0.147 174.523 174.700 -0.050 0.000 0.987 206 T CA -0.421 61.631 62.100 -0.080 0.000 0.966 206 T CB 0.766 69.641 68.868 0.012 0.000 0.933 206 T HN 0.303 nan 8.240 nan 0.000 0.442 207 W N 4.349 125.740 121.300 0.151 0.000 2.397 207 W HA 0.361 5.021 4.660 0.000 0.000 0.327 207 W C -0.031 176.512 176.519 0.041 0.000 1.421 207 W CA -0.632 56.811 57.345 0.164 0.000 1.288 207 W CB 0.211 29.847 29.460 0.293 0.000 1.312 207 W HN 0.292 nan 8.180 nan 0.000 0.559 208 L N 2.992 124.410 121.223 0.326 0.000 2.342 208 L HA 0.365 4.705 4.340 0.000 0.000 0.271 208 L C -0.010 176.911 176.870 0.085 0.000 1.008 208 L CA -1.293 53.666 54.840 0.198 0.000 0.818 208 L CB 1.874 44.129 42.059 0.326 0.000 1.296 208 L HN 0.312 nan 8.230 nan 0.000 0.427 209 Q N 1.101 120.874 119.800 -0.045 0.000 2.377 209 Q HA 0.344 4.684 4.340 0.000 0.000 0.249 209 Q C 0.399 176.267 176.000 -0.221 0.000 1.005 209 Q CA -0.163 55.551 55.803 -0.149 0.000 0.912 209 Q CB 1.688 30.321 28.738 -0.175 0.000 1.223 209 Q HN 0.841 nan 8.270 nan 0.000 0.459 210 A N 3.508 126.043 122.820 -0.475 0.000 1.872 210 A HA 0.237 4.557 4.320 0.000 0.000 0.214 210 A C 0.869 178.217 177.584 -0.392 0.000 1.187 210 A CA 1.363 52.853 52.037 -0.911 0.000 0.614 210 A CB -0.093 18.142 19.000 -1.274 0.000 0.826 210 A HN 0.750 nan 8.150 nan 0.000 0.442 211 G N -2.827 105.831 108.800 -0.237 0.000 2.727 211 G HA2 0.504 4.464 3.960 0.000 0.000 0.289 211 G HA3 0.504 4.464 3.960 0.000 0.000 0.289 211 G C -1.687 173.243 174.900 0.049 0.000 1.418 211 G CA -0.129 44.944 45.100 -0.046 0.000 0.818 211 G HN 0.396 nan 8.290 nan 0.000 0.486 212 V N 0.434 120.422 119.914 0.123 0.000 2.540 212 V HA 0.381 4.501 4.120 0.000 0.000 0.302 212 V C 0.310 176.488 176.094 0.141 0.000 1.035 212 V CA -0.727 61.638 62.300 0.109 0.000 0.873 212 V CB 1.648 33.496 31.823 0.040 0.000 0.992 212 V HN 0.643 nan 8.190 nan 0.000 0.428 213 V N 3.959 123.938 119.914 0.109 0.000 2.539 213 V HA 0.038 4.158 4.120 0.000 0.000 0.300 213 V C 1.084 177.138 176.094 -0.068 0.000 1.019 213 V CA 1.201 63.422 62.300 -0.132 0.000 1.160 213 V CB 0.497 32.272 31.823 -0.080 0.000 0.901 213 V HN 1.075 nan 8.190 nan 0.000 0.481 214 S N 4.753 120.357 115.700 -0.159 0.000 3.036 214 S HA 0.369 4.839 4.470 0.000 0.000 0.194 214 S C 0.190 174.851 174.600 0.102 0.000 0.797 214 S CA 0.150 58.398 58.200 0.080 0.000 0.822 214 S CB 0.449 63.732 63.200 0.138 0.000 0.810 214 S HN 0.903 nan 8.310 nan 0.000 0.629 215 W N 0.170 121.342 121.300 -0.213 0.000 3.305 215 W HA 0.665 5.326 4.660 0.000 0.000 0.398 215 W C -0.211 176.229 176.519 -0.130 0.000 1.077 215 W CA -0.244 56.984 57.345 -0.195 0.000 1.137 215 W CB 0.186 29.519 29.460 -0.211 0.000 1.501 215 W HN 0.751 nan 8.180 nan 0.000 0.612 216 G N 0.087 108.942 108.800 0.093 0.000 2.352 216 G HA2 0.277 4.237 3.960 0.000 0.000 0.302 216 G HA3 0.277 4.237 3.960 0.000 0.000 0.302 216 G C -1.856 173.162 174.900 0.197 0.000 1.370 216 G CA -0.927 44.118 45.100 -0.092 0.000 0.918 216 G HN 0.552 nan 8.290 nan 0.000 0.610 220 c N 0.977 119.580 118.600 0.004 0.000 2.439 220 c HA 0.637 5.207 4.570 0.000 0.000 0.411 220 c C 0.488 174.572 174.090 -0.010 0.000 1.337 220 c CA -0.081 56.248 56.329 -0.001 0.000 1.716 220 c CB -2.368 40.151 42.510 0.015 0.000 2.332 220 c HN 0.583 nan 8.230 nan 0.000 0.594 221 Q N 0.881 120.648 119.800 -0.054 0.000 2.805 221 Q HA 0.169 4.510 4.340 0.000 0.000 0.257 221 Q C -2.827 173.119 176.000 -0.090 0.000 0.977 221 Q CA -0.813 54.951 55.803 -0.065 0.000 0.901 221 Q CB 2.308 31.005 28.738 -0.069 0.000 1.778 221 Q HN 0.104 nan 8.270 nan 0.000 0.441 222 P HA 0.011 nan 4.420 nan 0.000 0.268 222 P C -0.327 176.897 177.300 -0.126 0.000 1.205 222 P CA 0.327 63.377 63.100 -0.083 0.000 0.771 222 P CB 0.435 32.100 31.700 -0.058 0.000 0.858 223 N N 0.705 119.324 118.700 -0.134 0.000 2.713 223 N HA -0.171 4.569 4.740 0.000 0.000 0.251 223 N C -0.356 174.924 175.510 -0.382 0.000 1.117 223 N CA 0.916 53.854 53.050 -0.186 0.000 0.770 223 N CB -0.902 37.500 38.487 -0.143 0.000 1.137 223 N HN 0.543 nan 8.380 nan 0.000 0.566 224 R N -0.578 119.686 120.500 -0.393 0.000 2.674 224 R HA 0.276 4.616 4.340 0.000 0.000 0.270 224 R C -2.466 173.647 176.300 -0.311 0.000 1.492 224 R CA -1.188 54.527 56.100 -0.643 0.000 1.624 224 R CB 0.891 30.927 30.300 -0.441 0.000 1.307 224 R HN 0.152 nan 8.270 nan 0.000 0.683 225 P HA 0.063 nan 4.420 nan 0.000 0.272 225 P C 0.492 177.790 177.300 -0.003 0.000 1.223 225 P CA -0.042 63.039 63.100 -0.031 0.000 0.784 225 P CB 0.899 32.608 31.700 0.015 0.000 0.923 226 G N 2.164 110.961 108.800 -0.006 0.000 2.441 226 G HA2 0.337 4.297 3.960 0.000 0.000 0.243 226 G HA3 0.337 4.297 3.960 0.000 0.000 0.243 226 G C -0.145 174.648 174.900 -0.177 0.000 1.281 226 G CA -0.378 44.639 45.100 -0.140 0.000 0.854 226 G HN 0.362 nan 8.290 nan 0.000 0.560 227 I N 1.466 121.722 120.570 -0.523 0.000 2.392 227 I HA 0.388 4.558 4.170 0.000 0.000 0.295 227 I C -0.681 175.163 176.117 -0.455 0.000 0.985 227 I CA -1.165 59.839 61.300 -0.494 0.000 1.221 227 I CB 0.991 38.325 38.000 -1.111 0.000 1.366 227 I HN 0.338 nan 8.210 nan 0.000 0.467 228 Y N 2.440 122.656 120.300 -0.141 0.000 2.562 228 Y HA 0.425 4.975 4.550 0.000 0.000 0.343 228 Y C 0.693 176.577 175.900 -0.026 0.000 1.025 228 Y CA -1.064 56.998 58.100 -0.064 0.000 1.082 228 Y CB 1.379 39.794 38.460 -0.074 0.000 1.264 228 Y HN 0.386 nan 8.280 nan 0.000 0.478 229 T N 2.357 116.996 114.554 0.141 0.000 2.794 229 T HA 0.218 4.568 4.350 0.000 0.000 0.296 229 T C 0.142 174.917 174.700 0.124 0.000 0.949 229 T CA -0.608 61.550 62.100 0.096 0.000 1.101 229 T CB 0.107 68.978 68.868 0.005 0.000 0.905 229 T HN 0.384 nan 8.240 nan 0.000 0.516 230 R N 3.448 124.040 120.500 0.153 0.000 2.345 230 R HA 0.149 4.489 4.340 0.000 0.000 0.331 230 R C 1.185 177.639 176.300 0.257 0.000 1.067 230 R CA -0.211 55.990 56.100 0.169 0.000 0.962 230 R CB -0.131 30.276 30.300 0.179 0.000 0.987 230 R HN 0.525 nan 8.270 nan 0.000 0.451 231 V N 3.053 123.069 119.914 0.170 0.000 2.287 231 V HA -0.319 3.801 4.120 0.000 0.000 0.248 231 V C 2.469 178.707 176.094 0.241 0.000 1.053 231 V CA 2.479 64.896 62.300 0.195 0.000 1.027 231 V CB -0.647 31.232 31.823 0.093 0.000 0.646 231 V HN 0.993 nan 8.190 nan 0.000 0.447 232 T N -2.225 112.466 114.554 0.229 0.000 2.822 232 T HA -0.325 4.025 4.350 0.000 0.000 0.270 232 T C 1.778 176.572 174.700 0.158 0.000 1.064 232 T CA 2.032 64.254 62.100 0.203 0.000 1.131 232 T CB -0.609 68.391 68.868 0.221 0.000 0.858 232 T HN 0.533 nan 8.240 nan 0.000 0.483 233 Y N 0.793 121.107 120.300 0.023 0.000 2.457 233 Y HA 0.188 4.738 4.550 0.000 0.000 0.292 233 Y C 0.799 176.422 175.900 -0.463 0.000 1.125 233 Y CA 0.027 57.995 58.100 -0.219 0.000 1.254 233 Y CB 0.129 38.407 38.460 -0.303 0.000 1.012 233 Y HN 0.332 nan 8.280 nan 0.000 0.555 234 Y N -1.823 118.647 120.300 0.282 0.000 2.696 234 Y HA 0.136 4.686 4.550 0.000 0.000 0.260 234 Y C 1.360 177.414 175.900 0.257 0.000 1.165 234 Y CA -0.541 57.733 58.100 0.289 0.000 1.189 234 Y CB 0.114 38.714 38.460 0.233 0.000 1.180 234 Y HN 0.013 nan 8.280 nan 0.000 0.538 235 L N 0.605 121.953 121.223 0.207 0.000 1.989 235 L HA -0.234 4.107 4.340 0.000 0.000 0.211 235 L C 1.577 178.465 176.870 0.030 0.000 1.071 235 L CA 1.897 56.780 54.840 0.073 0.000 0.749 235 L CB -0.661 41.452 42.059 0.091 0.000 0.890 235 L HN 0.228 nan 8.230 nan 0.000 0.431 236 D N -1.903 118.566 120.400 0.116 0.000 2.084 236 D HA -0.268 4.372 4.640 0.000 0.000 0.194 236 D C 1.865 178.207 176.300 0.069 0.000 0.990 236 D CA 1.420 55.456 54.000 0.061 0.000 0.826 236 D CB -0.536 40.299 40.800 0.057 0.000 0.971 236 D HN 0.496 nan 8.370 nan 0.000 0.453 237 W N 1.678 123.096 121.300 0.196 0.000 2.318 237 W HA -0.202 4.458 4.660 0.000 0.000 0.313 237 W C 2.153 178.858 176.519 0.310 0.000 1.221 237 W CA 1.523 59.124 57.345 0.426 0.000 1.266 237 W CB -0.503 29.291 29.460 0.555 0.000 1.150 237 W HN -0.092 nan 8.180 nan 0.000 0.496 238 I N -0.311 120.420 120.570 0.267 0.000 2.118 238 I HA -0.416 3.754 4.170 0.000 0.000 0.241 238 I C 2.409 178.361 176.117 -0.276 0.000 1.070 238 I CA 1.726 62.979 61.300 -0.080 0.000 1.327 238 I CB -0.971 36.997 38.000 -0.054 0.000 1.034 238 I HN 0.053 nan 8.210 nan 0.000 0.405 239 H N -0.193 118.780 119.070 -0.162 0.000 2.518 239 H HA -0.122 4.434 4.556 0.000 0.000 0.289 239 H C 2.093 177.177 175.328 -0.406 0.000 1.051 239 H CA 0.955 56.838 56.048 -0.274 0.000 1.280 239 H CB -0.445 29.181 29.762 -0.227 0.000 1.380 239 H HN 0.450 nan 8.280 nan 0.000 0.566 240 H N -0.534 118.333 119.070 -0.338 0.000 2.456 240 H HA -0.109 4.447 4.556 0.000 0.000 0.296 240 H C 1.198 175.988 175.328 -0.896 0.000 1.079 240 H CA 1.244 56.919 56.048 -0.622 0.000 1.322 240 H CB 0.201 29.446 29.762 -0.861 0.000 1.388 240 H HN 0.481 nan 8.280 nan 0.000 0.538 241 Y N -0.921 119.116 120.300 -0.438 0.000 2.594 241 Y HA 0.142 4.692 4.550 0.000 0.000 0.283 241 Y C 1.177 176.519 175.900 -0.930 0.000 1.140 241 Y CA -0.120 57.568 58.100 -0.685 0.000 1.261 241 Y CB 0.428 38.299 38.460 -0.982 0.000 1.358 241 Y HN -0.250 nan 8.280 nan 0.000 0.513 242 V N 5.367 124.843 119.914 -0.731 0.000 2.389 242 V HA 0.156 4.276 4.120 0.000 0.000 0.264 242 V C -1.946 173.969 176.094 -0.299 0.000 1.049 242 V CA -2.027 59.849 62.300 -0.706 0.000 0.932 242 V CB 0.186 31.714 31.823 -0.492 0.000 1.011 242 V HN 0.031 nan 8.190 nan 0.000 0.475 243 P HA 0.137 nan 4.420 nan 0.000 0.271 243 P C -0.792 176.476 177.300 -0.054 0.000 1.244 243 P CA -0.532 62.477 63.100 -0.152 0.000 0.793 243 P CB 0.923 32.557 31.700 -0.111 0.000 0.984 244 K N 1.907 122.263 120.400 -0.073 0.000 2.231 244 K HA 0.270 4.590 4.320 0.000 0.000 0.275 244 K C 0.126 176.743 176.600 0.028 0.000 1.105 244 K CA -0.391 55.863 56.287 -0.056 0.000 0.931 244 K CB 0.257 32.661 32.500 -0.160 0.000 1.296 244 K HN 0.461 nan 8.250 nan 0.000 0.446 245 K N 0.000 120.468 120.400 0.113 0.000 2.780 245 K HA 0.000 4.320 4.320 0.000 0.000 0.191 245 K CA 0.000 56.364 56.287 0.128 0.000 0.838 245 K CB 0.000 32.537 32.500 0.062 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543