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 2a3w_1_J DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.286 175.328 -0.069 0.000 0.993 1 H CA 0.000 56.008 56.048 -0.067 0.000 1.023 1 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 2 T N 1.656 116.249 114.554 0.064 0.000 2.879 2 T HA 0.066 4.415 4.350 -0.001 0.000 0.290 2 T C -0.642 174.029 174.700 -0.048 0.000 0.993 2 T CA -0.716 61.396 62.100 0.020 0.000 0.975 2 T CB 2.102 71.021 68.868 0.085 0.000 0.981 2 T HN 0.496 nan 8.240 nan 0.000 0.439 3 D N 2.898 123.258 120.400 -0.067 0.000 2.338 3 D HA 0.133 4.772 4.640 -0.001 0.000 0.255 3 D C 0.149 176.318 176.300 -0.218 0.000 1.237 3 D CA -0.585 53.347 54.000 -0.113 0.000 0.883 3 D CB 0.668 41.440 40.800 -0.047 0.000 1.087 3 D HN 0.154 nan 8.370 nan 0.000 0.485 4 L N 2.909 123.858 121.223 -0.456 0.000 2.741 4 L HA 0.179 4.518 4.340 -0.001 0.000 0.237 4 L C 0.516 177.213 176.870 -0.289 0.000 1.178 4 L CA -0.039 54.401 54.840 -0.667 0.000 0.973 4 L CB -0.963 40.115 42.059 -1.636 0.000 1.255 4 L HN 0.245 nan 8.230 nan 0.000 0.498 5 S N 0.490 116.156 115.700 -0.057 0.000 2.593 5 S HA 0.275 4.745 4.470 -0.001 0.000 0.300 5 S C 1.426 176.077 174.600 0.085 0.000 1.267 5 S CA 0.772 59.047 58.200 0.125 0.000 1.065 5 S CB 0.083 63.334 63.200 0.086 0.000 0.807 5 S HN 0.714 nan 8.310 nan 0.000 0.499 6 G N 2.780 111.650 108.800 0.116 0.000 2.166 6 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.260 6 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.260 6 G C -0.126 174.789 174.900 0.025 0.000 0.986 6 G CA 0.582 45.703 45.100 0.036 0.000 0.683 6 G HN 0.610 nan 8.290 nan 0.000 0.527 7 K N -0.891 119.571 120.400 0.103 0.000 2.395 7 K HA 0.767 5.086 4.320 -0.001 0.000 0.247 7 K C -0.025 176.690 176.600 0.192 0.000 0.973 7 K CA -0.527 55.796 56.287 0.061 0.000 0.828 7 K CB 3.052 35.515 32.500 -0.061 0.000 1.272 7 K HN 0.575 nan 8.250 nan 0.000 0.439 8 V N -1.658 118.326 119.914 0.116 0.000 3.001 8 V HA 0.590 4.709 4.120 -0.001 0.000 0.314 8 V C -0.940 175.207 176.094 0.088 0.000 1.099 8 V CA -1.088 61.340 62.300 0.212 0.000 0.989 8 V CB 1.166 33.165 31.823 0.294 0.000 1.040 8 V HN 0.476 nan 8.190 nan 0.000 0.434 9 F N 1.674 121.772 119.950 0.246 0.000 2.438 9 F HA 0.589 5.115 4.527 -0.001 0.000 0.356 9 F C 0.421 176.191 175.800 -0.050 0.000 1.099 9 F CA -0.662 57.310 58.000 -0.047 0.000 1.185 9 F CB 1.379 40.314 39.000 -0.108 0.000 1.115 9 F HN 0.315 nan 8.300 nan 0.000 0.526 10 V N 5.594 125.507 119.914 -0.002 0.000 2.350 10 V HA 0.238 4.358 4.120 -0.001 0.000 0.276 10 V C -0.448 175.459 176.094 -0.311 0.000 1.028 10 V CA -0.754 61.529 62.300 -0.029 0.000 0.860 10 V CB 0.563 32.369 31.823 -0.027 0.000 0.990 10 V HN 0.396 nan 8.190 nan 0.000 0.453 11 F N 6.806 126.758 119.950 0.004 0.000 2.351 11 F HA 0.397 4.924 4.527 -0.001 0.000 0.362 11 F C -1.626 174.052 175.800 -0.202 0.000 1.131 11 F CA -2.310 55.628 58.000 -0.103 0.000 1.187 11 F CB 1.002 40.007 39.000 0.007 0.000 1.434 11 F HN 0.395 nan 8.300 nan 0.000 0.553 12 P HA 0.023 nan 4.420 nan 0.000 0.245 12 P C -0.536 176.734 177.300 -0.049 0.000 1.206 12 P CA 0.433 63.424 63.100 -0.181 0.000 0.781 12 P CB 0.319 31.802 31.700 -0.362 0.000 0.994 13 R N -1.710 118.794 120.500 0.006 0.000 2.739 13 R HA 0.485 4.825 4.340 -0.001 0.000 0.271 13 R C -0.891 175.427 176.300 0.029 0.000 1.010 13 R CA -0.969 55.165 56.100 0.056 0.000 0.897 13 R CB 1.008 31.412 30.300 0.172 0.000 1.236 13 R HN -0.251 nan 8.270 nan 0.000 0.466 14 E N 1.499 121.702 120.200 0.004 0.000 2.360 14 E HA 0.263 4.613 4.350 -0.001 0.000 0.269 14 E C -0.956 175.667 176.600 0.038 0.000 1.022 14 E CA 0.082 56.481 56.400 -0.002 0.000 0.887 14 E CB 0.757 30.448 29.700 -0.015 0.000 0.990 14 E HN 0.682 nan 8.360 nan 0.000 0.426 15 S N 1.869 117.594 115.700 0.042 0.000 2.636 15 S HA 0.165 4.634 4.470 -0.001 0.000 0.268 15 S C -0.541 174.099 174.600 0.067 0.000 1.159 15 S CA -0.700 57.539 58.200 0.066 0.000 0.815 15 S CB 1.439 64.699 63.200 0.099 0.000 1.130 15 S HN 0.338 nan 8.310 nan 0.000 0.471 16 V N 0.832 120.804 119.914 0.096 0.000 3.578 16 V HA 0.299 4.418 4.120 -0.001 0.000 0.290 16 V C 1.112 177.338 176.094 0.220 0.000 1.376 16 V CA 1.390 63.774 62.300 0.140 0.000 1.083 16 V CB -0.146 31.758 31.823 0.134 0.000 0.911 16 V HN 1.038 nan 8.190 nan 0.000 0.433 17 T N -0.675 113.987 114.554 0.180 0.000 3.085 17 T HA 0.173 4.523 4.350 -0.001 0.000 0.241 17 T C 0.230 175.098 174.700 0.280 0.000 0.988 17 T CA 0.019 62.270 62.100 0.250 0.000 1.117 17 T CB 0.127 69.103 68.868 0.179 0.000 0.978 17 T HN 0.397 nan 8.240 nan 0.000 0.454 18 D N 3.343 123.852 120.400 0.182 0.000 2.401 18 D HA 0.207 4.847 4.640 -0.001 0.000 0.254 18 D C 0.089 176.507 176.300 0.197 0.000 1.192 18 D CA 0.506 54.610 54.000 0.174 0.000 0.885 18 D CB 0.271 41.189 40.800 0.198 0.000 1.147 18 D HN 0.616 nan 8.370 nan 0.000 0.478 19 H N -1.664 117.424 119.070 0.029 0.000 3.003 19 H HA 0.497 5.052 4.556 -0.001 0.000 0.327 19 H C -1.739 173.592 175.328 0.005 0.000 1.353 19 H CA -0.975 55.071 56.048 -0.003 0.000 1.142 19 H CB 0.350 29.924 29.762 -0.313 0.000 1.864 19 H HN 0.057 nan 8.280 nan 0.000 0.529 20 V N 2.181 122.114 119.914 0.030 0.000 2.495 20 V HA 0.228 4.347 4.120 -0.001 0.000 0.298 20 V C -0.287 175.799 176.094 -0.013 0.000 1.031 20 V CA -0.960 61.238 62.300 -0.170 0.000 0.871 20 V CB 1.516 33.023 31.823 -0.527 0.000 0.988 20 V HN 0.645 nan 8.190 nan 0.000 0.432 21 N N 3.867 122.576 118.700 0.015 0.000 2.444 21 N HA 0.461 5.200 4.740 -0.001 0.000 0.271 21 N C -0.882 174.656 175.510 0.046 0.000 1.069 21 N CA -0.478 52.597 53.050 0.042 0.000 0.965 21 N CB 1.676 40.189 38.487 0.044 0.000 1.092 21 N HN 0.354 nan 8.380 nan 0.000 0.476 22 L N 3.156 124.395 121.223 0.026 0.000 2.264 22 L HA 0.477 4.816 4.340 -0.001 0.000 0.289 22 L C -0.051 176.838 176.870 0.033 0.000 1.044 22 L CA -0.435 54.453 54.840 0.080 0.000 0.807 22 L CB 0.727 42.854 42.059 0.113 0.000 1.192 22 L HN 0.410 nan 8.230 nan 0.000 0.425 23 I N 2.658 123.249 120.570 0.036 0.000 2.330 23 I HA 0.407 4.576 4.170 -0.001 0.000 0.289 23 I C 0.285 176.405 176.117 0.006 0.000 1.001 23 I CA 0.010 61.305 61.300 -0.009 0.000 1.193 23 I CB 1.656 39.628 38.000 -0.048 0.000 1.345 23 I HN 0.500 nan 8.210 nan 0.000 0.461 24 T N 6.524 121.087 114.554 0.015 0.000 2.886 24 T HA 0.486 4.836 4.350 -0.001 0.000 0.292 24 T C -2.201 172.519 174.700 0.033 0.000 1.012 24 T CA -1.556 60.569 62.100 0.041 0.000 0.982 24 T CB 1.517 70.440 68.868 0.092 0.000 1.018 24 T HN 0.398 nan 8.240 nan 0.000 0.451 25 P HA 0.190 nan 4.420 nan 0.000 0.259 25 P C 0.057 177.390 177.300 0.055 0.000 1.480 25 P CA -0.377 62.745 63.100 0.038 0.000 0.842 25 P CB -0.389 31.334 31.700 0.040 0.000 1.513 26 L N 0.674 121.939 121.223 0.071 0.000 2.500 26 L HA 0.046 4.386 4.340 -0.001 0.000 0.272 26 L C 1.003 177.922 176.870 0.082 0.000 1.149 26 L CA 0.970 55.868 54.840 0.096 0.000 0.897 26 L CB -0.115 42.030 42.059 0.144 0.000 1.178 26 L HN -0.040 nan 8.230 nan 0.000 0.473 27 E N 3.024 123.268 120.200 0.074 0.000 2.541 27 E HA 0.147 4.497 4.350 -0.001 0.000 0.219 27 E C -0.196 176.435 176.600 0.052 0.000 0.922 27 E CA -0.151 56.282 56.400 0.055 0.000 1.095 27 E CB 0.579 30.303 29.700 0.039 0.000 1.112 27 E HN 0.483 nan 8.360 nan 0.000 0.516 28 K N 2.561 123.002 120.400 0.069 0.000 2.227 28 K HA 0.278 4.597 4.320 -0.001 0.000 0.280 28 K C -2.612 174.043 176.600 0.092 0.000 1.041 28 K CA -1.985 54.338 56.287 0.060 0.000 0.905 28 K CB 1.182 33.723 32.500 0.068 0.000 1.068 28 K HN -0.130 nan 8.250 nan 0.000 0.470 29 P HA -0.020 nan 4.420 nan 0.000 0.265 29 P C -0.550 176.870 177.300 0.200 0.000 1.187 29 P CA 0.175 63.338 63.100 0.106 0.000 0.766 29 P CB 0.447 32.147 31.700 -0.000 0.000 0.820 30 L N 3.042 124.422 121.223 0.263 0.000 2.276 30 L HA 0.209 4.548 4.340 -0.001 0.000 0.286 30 L C 1.665 178.808 176.870 0.455 0.000 1.061 30 L CA 0.079 55.119 54.840 0.333 0.000 0.807 30 L CB 0.737 42.984 42.059 0.313 0.000 1.177 30 L HN 0.492 nan 8.230 nan 0.000 0.429 31 Q N 1.706 121.744 119.800 0.396 0.000 2.259 31 Q HA 0.137 4.477 4.340 -0.001 0.000 0.201 31 Q C -0.208 175.883 176.000 0.152 0.000 0.938 31 Q CA 0.596 56.567 55.803 0.280 0.000 0.872 31 Q CB 0.723 29.596 28.738 0.225 0.000 0.971 31 Q HN 0.622 nan 8.270 nan 0.000 0.494 32 N N -0.301 118.529 118.700 0.216 0.000 2.225 32 N HA 0.379 5.118 4.740 -0.001 0.000 0.298 32 N C -1.328 174.384 175.510 0.336 0.000 1.076 32 N CA -0.336 52.795 53.050 0.134 0.000 0.792 32 N CB 1.951 40.456 38.487 0.030 0.000 1.498 32 N HN 0.049 nan 8.380 nan 0.000 0.474 33 F N -1.699 118.367 119.950 0.194 0.000 2.678 33 F HA 0.681 5.207 4.527 -0.001 0.000 0.308 33 F C -1.289 174.619 175.800 0.180 0.000 1.118 33 F CA -0.653 57.470 58.000 0.204 0.000 0.959 33 F CB 1.472 40.592 39.000 0.201 0.000 1.305 33 F HN 0.134 nan 8.300 nan 0.000 0.443 34 T N 3.609 118.421 114.554 0.430 0.000 2.881 34 T HA 0.652 5.001 4.350 -0.001 0.000 0.290 34 T C -1.789 173.279 174.700 0.612 0.000 1.000 34 T CA -0.446 61.865 62.100 0.352 0.000 0.978 34 T CB 1.655 70.620 68.868 0.162 0.000 0.997 34 T HN 0.840 nan 8.240 nan 0.000 0.443 35 L N 3.008 124.500 121.223 0.448 0.000 2.356 35 L HA 0.812 5.151 4.340 -0.001 0.000 0.277 35 L C -1.330 175.700 176.870 0.267 0.000 0.996 35 L CA -0.247 54.781 54.840 0.313 0.000 0.822 35 L CB 0.969 43.065 42.059 0.062 0.000 1.256 35 L HN 0.821 nan 8.230 nan 0.000 0.413 36 c N 4.881 123.684 118.600 0.338 0.000 2.634 36 c HA 0.932 5.501 4.570 -0.001 0.000 0.313 36 c C -0.704 173.496 174.090 0.183 0.000 1.198 36 c CA -0.733 55.689 56.329 0.156 0.000 1.605 36 c CB 0.900 43.652 42.510 0.403 0.000 2.196 36 c HN 0.830 nan 8.230 nan 0.000 0.486 37 F N -0.537 119.335 119.950 -0.130 0.000 2.807 37 F HA 0.697 5.223 4.527 -0.001 0.000 0.316 37 F C -1.085 174.633 175.800 -0.136 0.000 1.162 37 F CA -1.222 56.707 58.000 -0.119 0.000 0.910 37 F CB 0.858 39.803 39.000 -0.091 0.000 1.314 37 F HN 0.371 nan 8.300 nan 0.000 0.454 38 R N 1.081 121.742 120.500 0.269 0.000 2.514 38 R HA 0.909 5.248 4.340 -0.001 0.000 0.301 38 R C -1.244 175.424 176.300 0.613 0.000 0.962 38 R CA -0.984 55.361 56.100 0.408 0.000 0.882 38 R CB 1.967 32.521 30.300 0.422 0.000 1.143 38 R HN 1.021 nan 8.270 nan 0.000 0.452 39 A N 2.252 125.416 122.820 0.573 0.000 2.475 39 A HA 0.541 4.861 4.320 -0.001 0.000 0.301 39 A C -2.063 175.665 177.584 0.239 0.000 1.059 39 A CA -0.483 51.853 52.037 0.499 0.000 0.710 39 A CB 1.576 20.886 19.000 0.517 0.000 1.288 39 A HN 0.635 nan 8.150 nan 0.000 0.408 40 Y N 1.281 121.508 120.300 -0.122 0.000 2.317 40 Y HA 0.662 5.212 4.550 -0.001 0.000 0.325 40 Y C -0.472 175.290 175.900 -0.231 0.000 1.066 40 Y CA -0.929 56.882 58.100 -0.482 0.000 1.203 40 Y CB 1.608 39.172 38.460 -1.492 0.000 1.127 40 Y HN 0.882 nan 8.280 nan 0.000 0.451 41 S N 3.348 118.934 115.700 -0.190 0.000 2.546 41 S HA 0.480 4.949 4.470 -0.001 0.000 0.274 41 S C -0.855 173.566 174.600 -0.297 0.000 1.121 41 S CA -0.560 57.412 58.200 -0.379 0.000 0.887 41 S CB 1.016 63.959 63.200 -0.429 0.000 1.094 41 S HN 0.677 nan 8.310 nan 0.000 0.474 42 D N 2.923 123.120 120.400 -0.337 0.000 2.501 42 D HA 0.233 4.873 4.640 -0.001 0.000 0.226 42 D C 0.138 176.491 176.300 0.089 0.000 1.198 42 D CA -0.275 53.605 54.000 -0.199 0.000 0.830 42 D CB -0.335 40.257 40.800 -0.346 0.000 1.014 42 D HN 0.386 nan 8.370 nan 0.000 0.496 43 L N 0.408 121.639 121.223 0.013 0.000 2.426 43 L HA 0.159 4.498 4.340 -0.001 0.000 0.271 43 L C 1.277 178.289 176.870 0.237 0.000 1.169 43 L CA -0.083 54.794 54.840 0.062 0.000 0.836 43 L CB 1.280 43.267 42.059 -0.120 0.000 1.112 43 L HN 0.011 nan 8.230 nan 0.000 0.465 44 S N 0.834 116.590 115.700 0.093 0.000 2.499 44 S HA 0.082 4.552 4.470 -0.001 0.000 0.225 44 S C 0.698 175.250 174.600 -0.080 0.000 1.050 44 S CA -0.255 57.873 58.200 -0.120 0.000 0.928 44 S CB 0.236 63.326 63.200 -0.185 0.000 0.803 44 S HN 0.671 nan 8.310 nan 0.000 0.506 45 R N 1.399 121.897 120.500 -0.002 0.000 2.822 45 R HA 0.588 4.927 4.340 -0.001 0.000 0.277 45 R C 0.216 176.517 176.300 0.002 0.000 1.102 45 R CA -0.019 56.078 56.100 -0.004 0.000 1.207 45 R CB 0.078 30.390 30.300 0.021 0.000 1.139 45 R HN 0.081 nan 8.270 nan 0.000 0.557 46 A N 0.867 123.644 122.820 -0.071 0.000 2.425 46 A HA 0.380 4.699 4.320 -0.001 0.000 0.242 46 A C -0.847 176.637 177.584 -0.167 0.000 1.077 46 A CA -0.232 51.647 52.037 -0.263 0.000 0.781 46 A CB -0.207 18.673 19.000 -0.200 0.000 1.020 46 A HN 0.755 nan 8.150 nan 0.000 0.494 47 Y N -0.858 119.176 120.300 -0.443 0.000 2.592 47 Y HA 0.639 5.189 4.550 -0.001 0.000 0.334 47 Y C -0.185 175.542 175.900 -0.289 0.000 1.136 47 Y CA -0.782 57.174 58.100 -0.241 0.000 1.042 47 Y CB 0.699 39.144 38.460 -0.026 0.000 1.325 47 Y HN 0.597 nan 8.280 nan 0.000 0.457 48 S N 1.690 117.515 115.700 0.208 0.000 2.545 48 S HA 0.334 4.804 4.470 -0.001 0.000 0.275 48 S C 0.104 174.843 174.600 0.231 0.000 1.299 48 S CA -0.441 57.921 58.200 0.270 0.000 1.048 48 S CB 0.610 63.958 63.200 0.247 0.000 0.938 48 S HN 0.695 nan 8.310 nan 0.000 0.496 49 L N 4.136 125.485 121.223 0.210 0.000 2.286 49 L HA 0.556 4.895 4.340 -0.001 0.000 0.203 49 L C -0.016 176.820 176.870 -0.056 0.000 1.068 49 L CA 1.075 55.947 54.840 0.054 0.000 0.811 49 L CB -0.459 41.785 42.059 0.309 0.000 0.989 49 L HN 0.790 nan 8.230 nan 0.000 0.467 50 F N -0.444 119.478 119.950 -0.046 0.000 2.689 50 F HA 0.438 4.964 4.527 -0.001 0.000 0.332 50 F C -0.515 175.323 175.800 0.064 0.000 1.209 50 F CA -0.616 57.354 58.000 -0.050 0.000 1.028 50 F CB 1.452 40.438 39.000 -0.022 0.000 1.291 50 F HN -0.257 nan 8.300 nan 0.000 0.500 51 S N 6.055 121.579 115.700 -0.293 0.000 2.498 51 S HA 0.517 4.986 4.470 -0.001 0.000 0.317 51 S C -1.969 172.503 174.600 -0.214 0.000 1.090 51 S CA -0.314 57.805 58.200 -0.135 0.000 1.089 51 S CB 0.667 63.820 63.200 -0.078 0.000 0.997 51 S HN 0.605 nan 8.310 nan 0.000 0.470 52 Y N 5.503 125.698 120.300 -0.174 0.000 2.363 52 Y HA 0.604 5.153 4.550 -0.001 0.000 0.325 52 Y C -1.048 174.846 175.900 -0.010 0.000 0.984 52 Y CA -0.912 57.119 58.100 -0.116 0.000 1.248 52 Y CB 0.728 39.182 38.460 -0.010 0.000 1.116 52 Y HN 0.667 nan 8.280 nan 0.000 0.470 53 N N 2.348 121.083 118.700 0.059 0.000 2.335 53 N HA 0.606 5.345 4.740 -0.001 0.000 0.304 53 N C -0.622 174.974 175.510 0.144 0.000 1.135 53 N CA -0.385 52.745 53.050 0.134 0.000 0.817 53 N CB 1.974 40.531 38.487 0.116 0.000 1.294 53 N HN 0.664 nan 8.380 nan 0.000 0.497 54 T N -2.470 112.177 114.554 0.156 0.000 2.883 54 T HA 0.403 4.752 4.350 -0.001 0.000 0.284 54 T C -0.189 174.369 174.700 -0.236 0.000 1.041 54 T CA -0.806 61.310 62.100 0.028 0.000 1.007 54 T CB 0.961 69.846 68.868 0.027 0.000 1.220 54 T HN 0.287 nan 8.240 nan 0.000 0.552 55 Q N 0.324 119.719 119.800 -0.676 0.000 2.244 55 Q HA 0.411 4.751 4.340 -0.001 0.000 0.278 55 Q C 1.365 177.218 176.000 -0.246 0.000 1.093 55 Q CA 1.609 57.017 55.803 -0.658 0.000 0.916 55 Q CB -0.596 27.757 28.738 -0.641 0.000 1.159 55 Q HN 1.429 nan 8.270 nan 0.000 0.384 56 G N 4.134 112.847 108.800 -0.145 0.000 2.155 56 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.257 56 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.257 56 G C -0.126 174.763 174.900 -0.018 0.000 0.983 56 G CA 0.421 45.485 45.100 -0.060 0.000 0.676 56 G HN 0.588 nan 8.290 nan 0.000 0.528 57 R N 0.228 120.725 120.500 -0.005 0.000 2.467 57 R HA 0.375 4.714 4.340 -0.001 0.000 0.299 57 R C -0.973 175.361 176.300 0.057 0.000 1.120 57 R CA -0.784 55.340 56.100 0.040 0.000 0.940 57 R CB 1.010 31.354 30.300 0.073 0.000 1.161 57 R HN 0.231 nan 8.270 nan 0.000 0.506 58 D N 1.456 121.878 120.400 0.036 0.000 2.362 58 D HA 0.050 4.689 4.640 -0.001 0.000 0.242 58 D C -0.003 176.306 176.300 0.016 0.000 1.132 58 D CA 0.413 54.423 54.000 0.017 0.000 0.907 58 D CB 0.653 41.444 40.800 -0.016 0.000 1.195 58 D HN 0.390 nan 8.370 nan 0.000 0.429 59 N N 1.621 120.312 118.700 -0.016 0.000 2.716 59 N HA -0.232 4.507 4.740 -0.001 0.000 0.250 59 N C 0.528 176.081 175.510 0.071 0.000 1.033 59 N CA 0.901 53.925 53.050 -0.043 0.000 0.727 59 N CB -0.989 37.374 38.487 -0.207 0.000 0.950 59 N HN 0.556 nan 8.380 nan 0.000 0.541 60 E N 0.021 120.299 120.200 0.131 0.000 2.072 60 E HA 0.008 4.357 4.350 -0.001 0.000 0.191 60 E C 0.347 176.992 176.600 0.075 0.000 0.985 60 E CA 0.963 57.463 56.400 0.167 0.000 0.801 60 E CB 0.161 30.038 29.700 0.294 0.000 0.750 60 E HN 0.403 nan 8.360 nan 0.000 0.452 61 L N 0.460 121.731 121.223 0.080 0.000 2.596 61 L HA 0.480 4.820 4.340 -0.001 0.000 0.265 61 L C -2.158 174.814 176.870 0.170 0.000 0.962 61 L CA -0.972 53.840 54.840 -0.047 0.000 0.891 61 L CB 1.435 43.153 42.059 -0.569 0.000 1.248 61 L HN 0.038 nan 8.230 nan 0.000 0.410 62 L N 5.940 127.310 121.223 0.245 0.000 2.438 62 L HA 0.772 5.111 4.340 -0.001 0.000 0.270 62 L C -1.482 175.664 176.870 0.460 0.000 0.972 62 L CA -0.348 54.676 54.840 0.307 0.000 0.831 62 L CB 2.313 44.427 42.059 0.092 0.000 1.273 62 L HN 0.314 nan 8.230 nan 0.000 0.405 63 V N 5.486 125.705 119.914 0.509 0.000 2.350 63 V HA 0.395 4.514 4.120 -0.001 0.000 0.276 63 V C -1.063 175.355 176.094 0.540 0.000 1.028 63 V CA -0.423 62.227 62.300 0.582 0.000 0.860 63 V CB 0.856 33.056 31.823 0.629 0.000 0.990 63 V HN 0.698 nan 8.190 nan 0.000 0.453 64 Y N 4.332 124.846 120.300 0.357 0.000 2.361 64 Y HA 0.566 5.115 4.550 -0.002 0.000 0.337 64 Y C -0.054 175.873 175.900 0.045 0.000 0.965 64 Y CA -1.271 56.947 58.100 0.197 0.000 1.091 64 Y CB 1.842 40.453 38.460 0.252 0.000 1.182 64 Y HN 0.620 nan 8.280 nan 0.000 0.450 65 K N 5.063 125.138 120.400 -0.541 0.000 2.266 65 K HA 0.210 4.530 4.320 -0.001 0.000 0.274 65 K C 0.550 176.656 176.600 -0.824 0.000 1.090 65 K CA -0.128 55.713 56.287 -0.744 0.000 0.925 65 K CB 0.672 32.548 32.500 -1.040 0.000 1.225 65 K HN 0.711 nan 8.250 nan 0.000 0.458 66 E N 3.887 123.801 120.200 -0.478 0.000 2.051 66 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 66 E C 0.118 176.541 176.600 -0.296 0.000 0.991 66 E CA 1.307 57.542 56.400 -0.274 0.000 0.799 66 E CB -0.041 29.598 29.700 -0.101 0.000 0.748 66 E HN 0.723 nan 8.360 nan 0.000 0.449 67 R N -2.064 118.228 120.500 -0.347 0.000 2.774 67 R HA 0.304 4.643 4.340 -0.001 0.000 0.279 67 R C -0.810 175.292 176.300 -0.330 0.000 1.022 67 R CA -0.704 55.221 56.100 -0.292 0.000 0.855 67 R CB 0.602 30.780 30.300 -0.204 0.000 1.279 67 R HN -0.190 nan 8.270 nan 0.000 0.485 68 V N 1.349 121.087 119.914 -0.294 0.000 2.752 68 V HA 0.172 4.291 4.120 -0.001 0.000 0.306 68 V C 1.626 177.601 176.094 -0.199 0.000 1.099 68 V CA 2.126 64.282 62.300 -0.240 0.000 1.240 68 V CB 0.539 32.206 31.823 -0.261 0.000 0.887 68 V HN 1.103 nan 8.190 nan 0.000 0.499 69 G N 3.557 112.260 108.800 -0.161 0.000 2.162 69 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.260 69 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.260 69 G C 0.009 174.820 174.900 -0.148 0.000 0.976 69 G CA 0.451 45.498 45.100 -0.088 0.000 0.655 69 G HN 0.776 nan 8.290 nan 0.000 0.533 70 E N -0.615 119.362 120.200 -0.372 0.000 2.265 70 E HA 0.571 4.921 4.350 -0.001 0.000 0.262 70 E C -1.290 174.955 176.600 -0.592 0.000 0.889 70 E CA -0.764 55.435 56.400 -0.336 0.000 0.789 70 E CB 1.111 30.669 29.700 -0.236 0.000 1.221 70 E HN 0.244 nan 8.360 nan 0.000 0.414 71 Y N 0.820 120.911 120.300 -0.349 0.000 2.364 71 Y HA 0.425 4.975 4.550 -0.000 0.000 0.340 71 Y C 0.107 175.772 175.900 -0.390 0.000 0.975 71 Y CA -0.610 57.175 58.100 -0.524 0.000 1.089 71 Y CB 2.259 40.042 38.460 -1.128 0.000 1.192 71 Y HN 0.267 nan 8.280 nan 0.000 0.454 72 S N 3.422 119.170 115.700 0.080 0.000 2.503 72 S HA 0.643 5.112 4.470 -0.001 0.000 0.301 72 S C -1.519 173.420 174.600 0.565 0.000 1.087 72 S CA -0.637 57.723 58.200 0.267 0.000 1.042 72 S CB 1.399 64.743 63.200 0.240 0.000 1.043 72 S HN 0.517 nan 8.310 nan 0.000 0.489 73 L N 3.345 124.864 121.223 0.493 0.000 2.362 73 L HA 0.637 4.976 4.340 -0.001 0.000 0.275 73 L C -1.988 174.977 176.870 0.158 0.000 0.998 73 L CA -0.375 54.709 54.840 0.407 0.000 0.820 73 L CB 0.830 43.035 42.059 0.244 0.000 1.270 73 L HN 0.590 nan 8.230 nan 0.000 0.415 74 Y N 5.671 126.050 120.300 0.131 0.000 2.331 74 Y HA 0.613 5.162 4.550 -0.002 0.000 0.338 74 Y C -0.175 175.692 175.900 -0.055 0.000 0.992 74 Y CA -0.727 57.396 58.100 0.038 0.000 1.121 74 Y CB 1.487 39.967 38.460 0.033 0.000 1.184 74 Y HN 0.321 nan 8.280 nan 0.000 0.469 75 I N 2.463 123.004 120.570 -0.048 0.000 2.418 75 I HA 0.290 4.459 4.170 -0.001 0.000 0.287 75 I C 0.795 176.744 176.117 -0.280 0.000 1.008 75 I CA -0.836 60.306 61.300 -0.263 0.000 1.104 75 I CB 1.170 38.743 38.000 -0.711 0.000 1.264 75 I HN 0.864 nan 8.210 nan 0.000 0.438 76 G N 6.312 115.001 108.800 -0.186 0.000 2.395 76 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.300 76 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.300 76 G C 1.004 175.808 174.900 -0.160 0.000 0.998 76 G CA 1.105 46.042 45.100 -0.271 0.000 1.046 76 G HN 0.884 nan 8.290 nan 0.000 0.513 77 R N -2.674 117.860 120.500 0.057 0.000 3.746 77 R HA -0.191 4.148 4.340 -0.001 0.000 0.465 77 R C 0.903 177.392 176.300 0.314 0.000 0.725 77 R CA 1.834 58.052 56.100 0.197 0.000 1.545 77 R CB -1.600 28.785 30.300 0.143 0.000 2.197 77 R HN 0.785 nan 8.270 nan 0.000 0.438 78 H N 1.339 120.391 119.070 -0.030 0.000 2.562 78 H HA 0.322 4.877 4.556 -0.001 0.000 0.352 78 H C 0.334 175.562 175.328 -0.167 0.000 1.125 78 H CA -0.263 55.734 56.048 -0.086 0.000 1.379 78 H CB 1.036 30.722 29.762 -0.128 0.000 1.464 78 H HN 0.049 nan 8.280 nan 0.000 0.563 79 K N 1.748 122.040 120.400 -0.179 0.000 2.375 79 K HA 0.466 4.786 4.320 -0.001 0.000 0.249 79 K C -1.269 175.208 176.600 -0.206 0.000 0.942 79 K CA -0.745 55.272 56.287 -0.450 0.000 0.806 79 K CB 2.018 33.907 32.500 -1.019 0.000 1.227 79 K HN 0.440 nan 8.250 nan 0.000 0.430 80 V N -1.157 118.679 119.914 -0.130 0.000 2.960 80 V HA 0.710 4.829 4.120 -0.001 0.000 0.315 80 V C -0.840 175.276 176.094 0.037 0.000 1.087 80 V CA -0.563 61.730 62.300 -0.011 0.000 0.982 80 V CB 1.711 33.576 31.823 0.070 0.000 1.039 80 V HN 0.855 nan 8.190 nan 0.000 0.437 81 T N 1.951 116.531 114.554 0.043 0.000 2.916 81 T HA 0.685 5.034 4.350 -0.001 0.000 0.298 81 T C -0.542 174.180 174.700 0.037 0.000 1.031 81 T CA -0.383 61.740 62.100 0.039 0.000 0.993 81 T CB 1.727 70.588 68.868 -0.013 0.000 1.045 81 T HN 0.896 nan 8.240 nan 0.000 0.454 82 S N 1.669 117.372 115.700 0.005 0.000 2.548 82 S HA 0.586 5.055 4.470 -0.001 0.000 0.286 82 S C -0.850 173.723 174.600 -0.044 0.000 1.098 82 S CA -0.904 57.292 58.200 -0.006 0.000 0.930 82 S CB 1.565 64.801 63.200 0.061 0.000 1.070 82 S HN 0.518 nan 8.310 nan 0.000 0.480 83 K N 1.132 121.514 120.400 -0.029 0.000 2.156 83 K HA 0.815 5.135 4.320 -0.001 0.000 0.250 83 K C -1.282 175.314 176.600 -0.008 0.000 0.955 83 K CA -0.734 55.538 56.287 -0.024 0.000 0.855 83 K CB 2.041 34.521 32.500 -0.033 0.000 1.101 83 K HN 0.300 nan 8.250 nan 0.000 0.434 84 V N 3.144 123.068 119.914 0.018 0.000 3.048 84 V HA 0.387 4.506 4.120 -0.001 0.000 0.303 84 V C -1.376 174.736 176.094 0.031 0.000 1.214 84 V CA -0.901 61.414 62.300 0.025 0.000 0.984 84 V CB 1.972 33.824 31.823 0.048 0.000 1.054 84 V HN 0.634 nan 8.190 nan 0.000 0.430 85 I N 5.552 126.135 120.570 0.022 0.000 2.436 85 I HA 0.376 4.545 4.170 -0.001 0.000 0.289 85 I C 0.172 176.323 176.117 0.056 0.000 1.083 85 I CA 0.346 61.664 61.300 0.030 0.000 1.372 85 I CB 0.436 38.448 38.000 0.019 0.000 1.408 85 I HN 0.744 nan 8.210 nan 0.000 0.516 86 E N 5.822 126.067 120.200 0.075 0.000 2.383 86 E HA 0.514 4.863 4.350 -0.001 0.000 0.275 86 E C -1.437 175.235 176.600 0.120 0.000 0.918 86 E CA -1.255 55.210 56.400 0.107 0.000 0.764 86 E CB 1.737 31.529 29.700 0.153 0.000 1.252 86 E HN 0.316 nan 8.360 nan 0.000 0.449 87 K N 0.904 121.380 120.400 0.126 0.000 2.219 87 K HA 0.377 4.697 4.320 -0.001 0.000 0.258 87 K C -1.029 175.702 176.600 0.219 0.000 1.008 87 K CA -0.285 56.086 56.287 0.138 0.000 0.928 87 K CB 0.548 33.106 32.500 0.096 0.000 0.983 87 K HN 0.447 nan 8.250 nan 0.000 0.484 88 F N 2.646 122.627 119.950 0.050 0.000 2.574 88 F HA 0.378 4.904 4.527 -0.001 0.000 0.313 88 F C -2.350 173.477 175.800 0.046 0.000 1.130 88 F CA -2.010 56.021 58.000 0.052 0.000 0.936 88 F CB 1.115 40.134 39.000 0.032 0.000 1.219 88 F HN 0.414 nan 8.300 nan 0.000 0.445 89 P HA 0.794 nan 4.420 nan 0.000 0.279 89 P C -1.850 175.378 177.300 -0.121 0.000 1.252 89 P CA -0.579 62.067 63.100 -0.756 0.000 0.811 89 P CB 1.771 32.935 31.700 -0.893 0.000 1.035 90 A N 1.414 124.276 122.820 0.070 0.000 2.589 90 A HA 0.626 4.945 4.320 -0.001 0.000 0.296 90 A C -3.047 174.604 177.584 0.112 0.000 1.062 90 A CA -1.281 50.816 52.037 0.100 0.000 0.686 90 A CB 0.704 19.755 19.000 0.085 0.000 1.282 90 A HN 0.358 nan 8.150 nan 0.000 0.404 91 P HA 0.361 nan 4.420 nan 0.000 0.269 91 P C -0.711 176.666 177.300 0.129 0.000 1.209 91 P CA -0.037 62.952 63.100 -0.184 0.000 0.776 91 P CB 0.924 32.484 31.700 -0.233 0.000 0.876 92 V N 2.726 122.781 119.914 0.235 0.000 2.888 92 V HA 0.332 4.452 4.120 -0.001 0.000 0.309 92 V C -1.261 175.017 176.094 0.307 0.000 1.114 92 V CA -0.666 61.791 62.300 0.262 0.000 0.940 92 V CB 1.906 33.879 31.823 0.249 0.000 1.021 92 V HN 0.607 nan 8.190 nan 0.000 0.426 93 H N 6.439 125.619 119.070 0.184 0.000 2.476 93 H HA 0.590 5.146 4.556 -0.001 0.000 0.328 93 H C -1.269 174.021 175.328 -0.064 0.000 1.073 93 H CA -0.376 55.750 56.048 0.130 0.000 1.229 93 H CB 1.524 31.483 29.762 0.328 0.000 1.432 93 H HN 0.595 nan 8.280 nan 0.000 0.477 94 I N 5.028 125.182 120.570 -0.694 0.000 2.436 94 I HA 0.203 4.373 4.170 -0.001 0.000 0.289 94 I C -0.493 175.248 176.117 -0.628 0.000 1.010 94 I CA -0.555 60.378 61.300 -0.612 0.000 1.098 94 I CB 1.673 39.225 38.000 -0.746 0.000 1.266 94 I HN 0.457 nan 8.210 nan 0.000 0.434 95 c N 5.434 123.917 118.600 -0.195 0.000 2.455 95 c HA 0.748 5.317 4.570 -0.001 0.000 0.320 95 c C -0.265 173.848 174.090 0.038 0.000 1.226 95 c CA -0.677 55.620 56.329 -0.054 0.000 1.569 95 c CB 1.869 44.385 42.510 0.010 0.000 2.200 95 c HN 0.568 nan 8.230 nan 0.000 0.491 96 V N 3.961 123.863 119.914 -0.020 0.000 2.686 96 V HA 0.850 4.969 4.120 -0.001 0.000 0.306 96 V C -0.330 175.691 176.094 -0.121 0.000 1.065 96 V CA 0.110 62.294 62.300 -0.193 0.000 0.894 96 V CB 2.265 33.766 31.823 -0.537 0.000 1.004 96 V HN 1.084 nan 8.190 nan 0.000 0.424 97 S N 5.319 120.895 115.700 -0.207 0.000 2.599 97 S HA 0.860 5.329 4.470 -0.001 0.000 0.294 97 S C -1.415 172.943 174.600 -0.404 0.000 1.094 97 S CA -0.681 57.312 58.200 -0.345 0.000 0.931 97 S CB 2.004 65.096 63.200 -0.180 0.000 1.093 97 S HN 1.237 nan 8.310 nan 0.000 0.488 98 W N 1.202 121.976 121.300 -0.876 0.000 3.274 98 W HA 0.588 5.247 4.660 -0.001 0.000 0.327 98 W C -1.663 174.635 176.519 -0.369 0.000 1.172 98 W CA -0.351 56.650 57.345 -0.573 0.000 1.217 98 W CB 1.421 30.558 29.460 -0.539 0.000 1.376 98 W HN 0.904 nan 8.180 nan 0.000 0.507 99 E N 3.684 123.241 120.200 -1.073 0.000 2.185 99 E HA 0.231 4.581 4.350 -0.001 0.000 0.261 99 E C 0.293 176.064 176.600 -1.381 0.000 0.879 99 E CA -0.102 55.743 56.400 -0.926 0.000 0.756 99 E CB 2.315 31.716 29.700 -0.498 0.000 1.152 99 E HN 0.438 nan 8.360 nan 0.000 0.416 100 S N 2.570 117.489 115.700 -1.302 0.000 2.356 100 S HA -0.185 4.285 4.470 -0.001 0.000 0.223 100 S C 1.864 176.162 174.600 -0.503 0.000 1.032 100 S CA 2.220 59.819 58.200 -1.003 0.000 1.005 100 S CB -0.142 62.709 63.200 -0.581 0.000 0.867 100 S HN 0.644 nan 8.310 nan 0.000 0.449 101 S N 1.032 116.506 115.700 -0.377 0.000 2.400 101 S HA -0.111 4.359 4.470 -0.001 0.000 0.232 101 S C 1.991 176.475 174.600 -0.192 0.000 1.025 101 S CA 1.714 59.779 58.200 -0.225 0.000 0.993 101 S CB -0.755 62.347 63.200 -0.164 0.000 0.808 101 S HN 0.750 nan 8.310 nan 0.000 0.478 102 S N -0.373 115.181 115.700 -0.244 0.000 2.506 102 S HA 0.510 4.979 4.470 -0.001 0.000 0.219 102 S C 1.740 176.243 174.600 -0.162 0.000 1.031 102 S CA 0.646 58.740 58.200 -0.176 0.000 0.911 102 S CB -0.271 62.829 63.200 -0.167 0.000 0.812 102 S HN 1.506 nan 8.310 nan 0.000 0.497 103 G N 1.456 110.091 108.800 -0.275 0.000 2.179 103 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.260 103 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.260 103 G C 0.050 174.906 174.900 -0.074 0.000 0.977 103 G CA 0.191 45.224 45.100 -0.111 0.000 0.641 103 G HN 0.503 nan 8.290 nan 0.000 0.533 104 I N 1.790 122.243 120.570 -0.195 0.000 2.598 104 I HA 0.473 4.642 4.170 -0.001 0.000 0.284 104 I C 0.957 177.044 176.117 -0.050 0.000 1.140 104 I CA 0.085 61.332 61.300 -0.089 0.000 1.420 104 I CB 0.570 38.507 38.000 -0.106 0.000 1.387 104 I HN 0.432 nan 8.210 nan 0.000 0.553 105 A N 7.136 130.002 122.820 0.077 0.000 2.304 105 A HA 0.590 4.910 4.320 -0.001 0.000 0.323 105 A C -0.132 177.434 177.584 -0.031 0.000 1.195 105 A CA -0.612 51.464 52.037 0.065 0.000 0.826 105 A CB 0.693 19.769 19.000 0.127 0.000 1.184 105 A HN 0.741 nan 8.150 nan 0.000 0.496 106 E N 1.728 121.874 120.200 -0.088 0.000 2.145 106 E HA 0.404 4.753 4.350 -0.001 0.000 0.262 106 E C -1.616 174.923 176.600 -0.102 0.000 0.883 106 E CA -0.170 56.192 56.400 -0.063 0.000 0.748 106 E CB 1.456 31.222 29.700 0.110 0.000 1.140 106 E HN 0.572 nan 8.360 nan 0.000 0.417 107 F N 1.863 121.759 119.950 -0.089 0.000 2.385 107 F HA 0.366 4.893 4.527 -0.001 0.000 0.336 107 F C -0.378 175.274 175.800 -0.247 0.000 1.100 107 F CA -0.184 57.765 58.000 -0.084 0.000 1.116 107 F CB 0.759 39.688 39.000 -0.118 0.000 1.166 107 F HN 0.381 nan 8.300 nan 0.000 0.511 108 W N 5.406 126.727 121.300 0.035 0.000 2.619 108 W HA 0.567 5.226 4.660 -0.001 0.000 0.327 108 W C -1.346 175.094 176.519 -0.132 0.000 1.027 108 W CA -0.593 56.717 57.345 -0.059 0.000 1.233 108 W CB 1.135 30.550 29.460 -0.074 0.000 1.370 108 W HN 0.009 nan 8.180 nan 0.000 0.453 109 I N 4.884 125.447 120.570 -0.011 0.000 2.382 109 I HA 0.161 4.331 4.170 -0.001 0.000 0.286 109 I C 0.090 176.127 176.117 -0.133 0.000 1.002 109 I CA -1.180 60.048 61.300 -0.120 0.000 1.135 109 I CB 1.056 38.944 38.000 -0.186 0.000 1.288 109 I HN 0.549 nan 8.210 nan 0.000 0.448 110 N N 5.158 123.740 118.700 -0.196 0.000 2.716 110 N HA -0.211 4.528 4.740 -0.001 0.000 0.250 110 N C 1.124 175.991 175.510 -1.072 0.000 1.033 110 N CA 1.233 53.910 53.050 -0.622 0.000 0.727 110 N CB -1.112 37.266 38.487 -0.183 0.000 0.950 110 N HN 1.116 nan 8.380 nan 0.000 0.541 111 G N -2.302 106.059 108.800 -0.732 0.000 2.155 111 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.257 111 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.257 111 G C 0.126 175.084 174.900 0.096 0.000 0.983 111 G CA 0.802 45.717 45.100 -0.309 0.000 0.676 111 G HN 0.544 nan 8.290 nan 0.000 0.528 112 T N 3.268 117.849 114.554 0.045 0.000 2.771 112 T HA 0.569 4.919 4.350 -0.001 0.000 0.281 112 T C -2.373 172.235 174.700 -0.154 0.000 0.982 112 T CA -0.958 61.145 62.100 0.004 0.000 0.978 112 T CB 2.647 71.479 68.868 -0.060 0.000 0.930 112 T HN 0.125 nan 8.240 nan 0.000 0.447 113 P HA 0.233 nan 4.420 nan 0.000 0.276 113 P C -0.317 176.659 177.300 -0.539 0.000 1.243 113 P CA -0.337 62.112 63.100 -1.086 0.000 0.768 113 P CB 0.666 31.596 31.700 -1.284 0.000 0.856 114 L N 2.911 123.867 121.223 -0.446 0.000 2.479 114 L HA 0.304 4.643 4.340 -0.001 0.000 0.249 114 L C 0.788 177.535 176.870 -0.205 0.000 1.178 114 L CA -1.325 53.381 54.840 -0.223 0.000 0.811 114 L CB 0.361 42.361 42.059 -0.099 0.000 1.187 114 L HN 0.108 nan 8.230 nan 0.000 0.480 115 V N 1.236 121.081 119.914 -0.114 0.000 2.599 115 V HA -0.048 4.071 4.120 -0.001 0.000 0.300 115 V C 0.584 176.642 176.094 -0.060 0.000 1.034 115 V CA -0.035 62.213 62.300 -0.087 0.000 1.115 115 V CB 0.076 31.869 31.823 -0.051 0.000 0.934 115 V HN 0.601 nan 8.190 nan 0.000 0.485 116 K N 4.691 125.047 120.400 -0.072 0.000 2.382 116 K HA 0.267 4.586 4.320 -0.001 0.000 0.275 116 K C -0.079 176.519 176.600 -0.003 0.000 1.009 116 K CA -0.078 56.184 56.287 -0.042 0.000 0.970 116 K CB 0.430 32.899 32.500 -0.053 0.000 0.934 116 K HN 0.538 nan 8.250 nan 0.000 0.479 117 K N 0.499 120.916 120.400 0.028 0.000 2.433 117 K HA 0.565 4.884 4.320 -0.001 0.000 0.252 117 K C -0.404 176.234 176.600 0.062 0.000 1.015 117 K CA -1.004 55.310 56.287 0.045 0.000 0.860 117 K CB 2.208 34.749 32.500 0.069 0.000 1.359 117 K HN 0.766 nan 8.250 nan 0.000 0.452 118 G N 0.847 109.690 108.800 0.072 0.000 2.638 118 G HA2 0.730 4.690 3.960 -0.001 0.000 0.302 118 G HA3 0.730 4.690 3.960 -0.001 0.000 0.302 118 G C -1.208 173.772 174.900 0.134 0.000 1.365 118 G CA -0.741 44.420 45.100 0.102 0.000 0.987 118 G HN 0.520 nan 8.290 nan 0.000 0.495 119 L N -1.264 120.096 121.223 0.227 0.000 2.582 119 L HA 0.749 5.089 4.340 -0.001 0.000 0.257 119 L C 0.250 177.310 176.870 0.316 0.000 0.974 119 L CA -1.376 53.591 54.840 0.212 0.000 0.851 119 L CB 1.940 44.081 42.059 0.137 0.000 1.424 119 L HN 0.637 nan 8.230 nan 0.000 0.412 120 R N 0.511 121.120 120.500 0.183 0.000 3.416 120 R HA -0.189 4.151 4.340 -0.001 0.000 0.263 120 R C -0.035 176.474 176.300 0.349 0.000 1.053 120 R CA 1.023 57.208 56.100 0.141 0.000 0.705 120 R CB -1.323 28.921 30.300 -0.094 0.000 1.124 120 R HN 0.939 nan 8.270 nan 0.000 0.444 121 Q N 0.315 120.238 119.800 0.205 0.000 2.263 121 Q HA 0.138 4.477 4.340 -0.001 0.000 0.289 121 Q C 1.355 177.394 176.000 0.065 0.000 1.061 121 Q CA 1.600 57.457 55.803 0.091 0.000 0.927 121 Q CB 0.310 29.065 28.738 0.029 0.000 1.154 121 Q HN 0.491 nan 8.270 nan 0.000 0.378 122 G N 2.857 111.638 108.800 -0.032 0.000 2.199 122 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.254 122 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.254 122 G C -0.364 174.422 174.900 -0.190 0.000 0.982 122 G CA 0.249 45.281 45.100 -0.114 0.000 0.632 122 G HN 0.713 nan 8.290 nan 0.000 0.529 123 Y N 0.591 120.827 120.300 -0.106 0.000 2.326 123 Y HA 0.582 5.132 4.550 -0.001 0.000 0.333 123 Y C -0.161 175.653 175.900 -0.143 0.000 1.240 123 Y CA -0.828 57.250 58.100 -0.037 0.000 1.365 123 Y CB 0.360 38.874 38.460 0.090 0.000 1.289 123 Y HN 0.041 nan 8.280 nan 0.000 0.548 124 F N 4.830 124.472 119.950 -0.514 0.000 2.449 124 F HA 0.355 4.882 4.527 -0.001 0.000 0.342 124 F C -0.303 175.099 175.800 -0.663 0.000 1.127 124 F CA -1.211 56.599 58.000 -0.318 0.000 0.975 124 F CB 1.213 40.102 39.000 -0.184 0.000 1.146 124 F HN 0.370 nan 8.300 nan 0.000 0.444 125 V N 2.170 122.064 119.914 -0.034 0.000 2.529 125 V HA 0.257 4.376 4.120 -0.001 0.000 0.292 125 V C 0.274 176.425 176.094 0.095 0.000 1.028 125 V CA -0.315 61.998 62.300 0.021 0.000 1.074 125 V CB 0.942 32.767 31.823 0.004 0.000 0.958 125 V HN 0.768 nan 8.190 nan 0.000 0.481 126 E N 5.068 125.340 120.200 0.120 0.000 2.415 126 E HA 0.509 4.858 4.350 -0.001 0.000 0.262 126 E C 0.393 177.128 176.600 0.225 0.000 1.038 126 E CA 0.821 57.300 56.400 0.132 0.000 0.921 126 E CB 1.174 30.938 29.700 0.107 0.000 0.950 126 E HN 1.154 nan 8.360 nan 0.000 0.438 127 A N 3.164 126.070 122.820 0.144 0.000 2.388 127 A HA 0.335 4.654 4.320 -0.001 0.000 0.280 127 A C -0.403 177.227 177.584 0.076 0.000 1.377 127 A CA 0.053 52.176 52.037 0.143 0.000 0.863 127 A CB 0.167 19.226 19.000 0.098 0.000 1.416 127 A HN 0.768 nan 8.150 nan 0.000 0.517 128 Q N -1.249 118.584 119.800 0.054 0.000 2.453 128 Q HA -0.122 4.218 4.340 -0.001 0.000 0.330 128 Q C -2.261 173.771 176.000 0.054 0.000 1.417 128 Q CA 0.453 56.285 55.803 0.049 0.000 0.902 128 Q CB -1.610 27.157 28.738 0.048 0.000 1.154 128 Q HN 0.605 nan 8.270 nan 0.000 0.395 129 P HA 0.198 nan 4.420 nan 0.000 0.279 129 P C -0.492 176.669 177.300 -0.231 0.000 1.252 129 P CA -0.176 62.713 63.100 -0.352 0.000 0.811 129 P CB 0.927 31.924 31.700 -1.171 0.000 1.035 130 K N 2.296 122.538 120.400 -0.264 0.000 2.240 130 K HA 0.498 4.817 4.320 -0.001 0.000 0.271 130 K C -0.215 176.200 176.600 -0.307 0.000 1.018 130 K CA -0.570 55.515 56.287 -0.336 0.000 0.874 130 K CB 1.084 33.285 32.500 -0.499 0.000 1.098 130 K HN 0.495 nan 8.250 nan 0.000 0.458 131 I N 3.239 123.650 120.570 -0.266 0.000 2.362 131 I HA 0.278 4.447 4.170 -0.001 0.000 0.289 131 I C -0.444 175.525 176.117 -0.247 0.000 0.994 131 I CA -1.081 60.034 61.300 -0.309 0.000 1.158 131 I CB 1.791 39.642 38.000 -0.249 0.000 1.315 131 I HN 0.068 nan 8.210 nan 0.000 0.451 132 V N 7.078 126.812 119.914 -0.299 0.000 2.656 132 V HA 0.465 4.584 4.120 -0.001 0.000 0.307 132 V C -0.483 175.458 176.094 -0.254 0.000 1.051 132 V CA -0.666 61.519 62.300 -0.191 0.000 0.893 132 V CB 2.362 34.108 31.823 -0.130 0.000 0.999 132 V HN 0.358 nan 8.190 nan 0.000 0.426 133 L N 3.084 124.208 121.223 -0.165 0.000 2.334 133 L HA 0.891 5.231 4.340 -0.001 0.000 0.276 133 L C 0.997 177.667 176.870 -0.333 0.000 1.014 133 L CA 1.173 55.883 54.840 -0.216 0.000 0.815 133 L CB 1.230 43.281 42.059 -0.013 0.000 1.268 133 L HN 0.911 nan 8.230 nan 0.000 0.428 134 G N 1.329 109.733 108.800 -0.660 0.000 2.258 134 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.233 134 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.233 134 G C 0.252 174.925 174.900 -0.379 0.000 1.006 134 G CA -0.206 44.410 45.100 -0.807 0.000 0.620 134 G HN 0.469 nan 8.290 nan 0.000 0.511 135 Q N -0.220 119.349 119.800 -0.384 0.000 2.456 135 Q HA 0.546 4.885 4.340 -0.001 0.000 0.284 135 Q C -1.256 174.612 176.000 -0.220 0.000 1.061 135 Q CA -0.766 54.784 55.803 -0.422 0.000 0.799 135 Q CB 1.876 29.913 28.738 -1.169 0.000 1.445 135 Q HN 0.289 nan 8.270 nan 0.000 0.411 136 E N 1.742 121.921 120.200 -0.035 0.000 2.174 136 E HA 0.203 4.552 4.350 -0.001 0.000 0.282 136 E C -0.958 175.742 176.600 0.166 0.000 0.992 136 E CA -0.280 56.159 56.400 0.065 0.000 0.803 136 E CB 0.987 30.756 29.700 0.115 0.000 1.090 136 E HN 0.418 nan 8.360 nan 0.000 0.396 137 Q N 2.671 122.547 119.800 0.127 0.000 2.288 137 Q HA 0.162 4.502 4.340 -0.001 0.000 0.254 137 Q C -0.297 175.720 176.000 0.029 0.000 0.932 137 Q CA -0.235 55.646 55.803 0.130 0.000 0.902 137 Q CB 1.040 29.821 28.738 0.072 0.000 1.203 137 Q HN 0.358 nan 8.270 nan 0.000 0.415 138 D N -0.045 120.351 120.400 -0.007 0.000 2.474 138 D HA 0.049 4.689 4.640 -0.001 0.000 0.213 138 D C 0.225 176.504 176.300 -0.036 0.000 1.120 138 D CA 0.412 54.393 54.000 -0.032 0.000 0.836 138 D CB 0.726 41.505 40.800 -0.036 0.000 1.019 138 D HN 0.485 nan 8.370 nan 0.000 0.507 139 S N -1.034 114.636 115.700 -0.051 0.000 2.841 139 S HA 0.322 4.791 4.470 -0.001 0.000 0.318 139 S C -0.599 174.026 174.600 0.041 0.000 1.127 139 S CA -0.737 57.452 58.200 -0.019 0.000 0.883 139 S CB 1.097 64.260 63.200 -0.062 0.000 1.271 139 S HN -0.039 nan 8.310 nan 0.000 0.567 140 Y N 1.610 121.859 120.300 -0.086 0.000 2.573 140 Y HA 0.463 5.012 4.550 -0.001 0.000 0.346 140 Y C 1.308 177.151 175.900 -0.094 0.000 1.198 140 Y CA 0.025 58.078 58.100 -0.079 0.000 1.627 140 Y CB -0.666 37.755 38.460 -0.064 0.000 1.457 140 Y HN 1.228 nan 8.280 nan 0.000 0.483 141 G N 2.320 110.977 108.800 -0.239 0.000 2.159 141 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.227 141 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.227 141 G C 0.326 175.065 174.900 -0.267 0.000 0.986 141 G CA -0.051 44.887 45.100 -0.269 0.000 0.651 141 G HN 1.260 nan 8.290 nan 0.000 0.523 142 G N -1.396 107.178 108.800 -0.376 0.000 2.793 142 G HA2 0.627 4.586 3.960 -0.001 0.000 0.248 142 G HA3 0.627 4.586 3.960 -0.001 0.000 0.248 142 G C -0.074 174.355 174.900 -0.785 0.000 1.198 142 G CA 0.344 44.920 45.100 -0.873 0.000 0.865 142 G HN 0.927 nan 8.290 nan 0.000 0.534 143 K N 0.114 120.100 120.400 -0.690 0.000 3.653 143 K HA -0.146 4.173 4.320 -0.001 0.000 0.275 143 K C -0.649 175.828 176.600 -0.205 0.000 0.962 143 K CA 0.409 56.485 56.287 -0.351 0.000 0.773 143 K CB -1.279 31.113 32.500 -0.180 0.000 1.463 143 K HN 0.208 nan 8.250 nan 0.000 0.450 144 F N 0.654 120.562 119.950 -0.071 0.000 2.375 144 F HA 0.320 4.846 4.527 -0.001 0.000 0.313 144 F C 1.129 176.913 175.800 -0.026 0.000 1.176 144 F CA -0.864 57.099 58.000 -0.061 0.000 1.142 144 F CB 0.439 39.392 39.000 -0.078 0.000 1.275 144 F HN 0.093 nan 8.300 nan 0.000 0.544 145 D N 0.148 120.675 120.400 0.213 0.000 2.686 145 D HA 0.190 4.830 4.640 -0.001 0.000 0.249 145 D C 0.804 177.166 176.300 0.103 0.000 1.260 145 D CA -0.469 53.605 54.000 0.122 0.000 0.910 145 D CB 1.215 42.074 40.800 0.097 0.000 1.323 145 D HN 0.516 nan 8.370 nan 0.000 0.561 146 R N 1.762 122.313 120.500 0.085 0.000 2.117 146 R HA -0.151 4.188 4.340 -0.001 0.000 0.243 146 R C 1.587 177.919 176.300 0.054 0.000 1.143 146 R CA 1.960 58.097 56.100 0.062 0.000 0.968 146 R CB 0.063 30.395 30.300 0.053 0.000 0.863 146 R HN 0.438 nan 8.270 nan 0.000 0.444 147 S N -0.726 115.012 115.700 0.063 0.000 2.555 147 S HA -0.065 4.404 4.470 -0.001 0.000 0.230 147 S C 1.204 175.862 174.600 0.096 0.000 0.978 147 S CA 0.560 58.800 58.200 0.066 0.000 0.934 147 S CB 0.256 63.494 63.200 0.062 0.000 0.766 147 S HN 0.459 nan 8.310 nan 0.000 0.533 148 Q N 1.392 121.261 119.800 0.115 0.000 2.189 148 Q HA 0.226 4.566 4.340 -0.001 0.000 0.223 148 Q C 0.000 176.082 176.000 0.136 0.000 0.828 148 Q CA -0.102 55.803 55.803 0.170 0.000 0.967 148 Q CB 1.043 29.926 28.738 0.242 0.000 1.139 148 Q HN 0.684 nan 8.270 nan 0.000 0.497 149 S N 0.219 115.958 115.700 0.065 0.000 2.572 149 S HA 0.178 4.647 4.470 -0.001 0.000 0.279 149 S C -0.347 174.244 174.600 -0.015 0.000 1.341 149 S CA -0.612 57.587 58.200 -0.001 0.000 1.043 149 S CB 0.515 63.697 63.200 -0.029 0.000 0.887 149 S HN 0.239 nan 8.310 nan 0.000 0.516 150 F N 3.094 122.892 119.950 -0.253 0.000 2.411 150 F HA 0.561 5.088 4.527 -0.001 0.000 0.355 150 F C -0.722 174.866 175.800 -0.354 0.000 1.117 150 F CA -0.812 56.953 58.000 -0.391 0.000 1.139 150 F CB 0.691 39.413 39.000 -0.463 0.000 1.120 150 F HN 0.445 nan 8.300 nan 0.000 0.493 151 V N 6.735 126.020 119.914 -1.050 0.000 2.409 151 V HA 0.906 5.025 4.120 -0.001 0.000 0.291 151 V C 0.247 175.684 176.094 -1.094 0.000 1.020 151 V CA 0.146 62.001 62.300 -0.742 0.000 0.848 151 V CB 0.477 32.051 31.823 -0.415 0.000 0.990 151 V HN 1.210 nan 8.190 nan 0.000 0.430 152 G N 4.874 113.278 108.800 -0.660 0.000 2.260 152 G HA2 0.107 4.066 3.960 -0.001 0.000 0.250 152 G HA3 0.107 4.066 3.960 -0.001 0.000 0.250 152 G C -1.303 173.703 174.900 0.176 0.000 1.340 152 G CA -0.739 44.096 45.100 -0.441 0.000 1.056 152 G HN 0.582 nan 8.290 nan 0.000 0.471 153 E N -0.527 119.900 120.200 0.379 0.000 2.222 153 E HA 0.677 5.026 4.350 -0.001 0.000 0.267 153 E C -0.911 176.133 176.600 0.739 0.000 0.884 153 E CA -0.596 56.169 56.400 0.608 0.000 0.764 153 E CB 2.624 32.680 29.700 0.594 0.000 1.169 153 E HN 0.453 nan 8.360 nan 0.000 0.413 154 I N 1.704 122.673 120.570 0.665 0.000 2.498 154 I HA 0.588 4.758 4.170 -0.001 0.000 0.290 154 I C 0.145 176.411 176.117 0.248 0.000 1.032 154 I CA -0.511 61.047 61.300 0.430 0.000 1.073 154 I CB 2.120 40.258 38.000 0.230 0.000 1.251 154 I HN 0.597 nan 8.210 nan 0.000 0.426 155 G N 2.096 110.888 108.800 -0.014 0.000 2.766 155 G HA2 0.444 4.404 3.960 -0.001 0.000 0.288 155 G HA3 0.444 4.404 3.960 -0.001 0.000 0.288 155 G C -1.087 173.196 174.900 -1.028 0.000 1.408 155 G CA -0.471 44.251 45.100 -0.630 0.000 0.852 155 G HN 0.549 nan 8.290 nan 0.000 0.487 156 D N -0.823 118.517 120.400 -1.767 0.000 2.697 156 D HA -0.141 4.498 4.640 -0.001 0.000 0.235 156 D C 0.061 176.032 176.300 -0.549 0.000 1.167 156 D CA 0.524 53.962 54.000 -0.936 0.000 0.656 156 D CB -0.515 40.207 40.800 -0.129 0.000 1.025 156 D HN 0.271 nan 8.370 nan 0.000 0.419 157 L N 1.072 121.750 121.223 -0.908 0.000 2.265 157 L HA 0.410 4.750 4.340 -0.001 0.000 0.288 157 L C -0.852 175.835 176.870 -0.305 0.000 1.058 157 L CA -0.373 54.325 54.840 -0.237 0.000 0.809 157 L CB 0.037 42.059 42.059 -0.060 0.000 1.179 157 L HN 0.024 nan 8.230 nan 0.000 0.429 158 Y N 5.246 125.544 120.300 -0.003 0.000 2.477 158 Y HA 0.626 5.176 4.550 -0.001 0.000 0.347 158 Y C 0.031 175.689 175.900 -0.402 0.000 0.981 158 Y CA -0.662 57.258 58.100 -0.300 0.000 1.033 158 Y CB 2.228 40.346 38.460 -0.569 0.000 1.245 158 Y HN 0.574 nan 8.280 nan 0.000 0.455 159 M N 3.506 122.889 119.600 -0.362 0.000 2.271 159 M HA 0.419 4.898 4.480 -0.001 0.000 0.285 159 M C -2.166 174.040 176.300 -0.156 0.000 1.059 159 M CA -0.330 54.901 55.300 -0.115 0.000 0.940 159 M CB 1.899 34.529 32.600 0.051 0.000 1.636 159 M HN 0.714 nan 8.290 nan 0.000 0.460 160 W N 2.635 124.059 121.300 0.207 0.000 2.706 160 W HA 0.284 4.944 4.660 -0.001 0.000 0.346 160 W C 0.148 176.788 176.519 0.202 0.000 1.071 160 W CA -0.487 56.964 57.345 0.176 0.000 1.206 160 W CB 1.473 31.006 29.460 0.122 0.000 1.413 160 W HN 0.669 nan 8.180 nan 0.000 0.542 161 D N -0.119 120.519 120.400 0.398 0.000 2.352 161 D HA 0.005 4.644 4.640 -0.001 0.000 0.236 161 D C 0.250 176.704 176.300 0.256 0.000 1.148 161 D CA 0.116 54.305 54.000 0.316 0.000 0.844 161 D CB -0.101 40.844 40.800 0.241 0.000 0.933 161 D HN 0.147 nan 8.370 nan 0.000 0.507 162 S N -1.712 114.137 115.700 0.248 0.000 2.661 162 S HA 0.566 5.035 4.470 -0.001 0.000 0.285 162 S C -0.602 174.016 174.600 0.030 0.000 1.138 162 S CA -0.948 57.317 58.200 0.109 0.000 0.855 162 S CB 1.740 64.976 63.200 0.060 0.000 1.136 162 S HN -0.094 nan 8.310 nan 0.000 0.484 163 V N 2.364 122.243 119.914 -0.058 0.000 2.389 163 V HA 0.290 4.410 4.120 -0.001 0.000 0.264 163 V C -0.414 175.575 176.094 -0.175 0.000 1.049 163 V CA -0.507 61.718 62.300 -0.124 0.000 0.932 163 V CB 0.192 31.932 31.823 -0.138 0.000 1.011 163 V HN 0.709 nan 8.190 nan 0.000 0.475 164 L N 10.050 131.115 121.223 -0.264 0.000 2.410 164 L HA 0.329 4.669 4.340 -0.001 0.000 0.273 164 L C -1.593 175.083 176.870 -0.323 0.000 1.152 164 L CA -1.039 53.570 54.840 -0.386 0.000 0.855 164 L CB 0.397 42.087 42.059 -0.615 0.000 1.129 164 L HN 0.448 nan 8.230 nan 0.000 0.463 165 P HA 0.172 nan 4.420 nan 0.000 0.272 165 P C -2.273 174.824 177.300 -0.339 0.000 1.230 165 P CA -1.462 61.501 63.100 -0.228 0.000 0.788 165 P CB 0.139 31.737 31.700 -0.169 0.000 0.949 166 P HA -0.236 nan 4.420 nan 0.000 0.216 166 P C 1.211 178.265 177.300 -0.410 0.000 1.154 166 P CA 1.836 64.643 63.100 -0.489 0.000 0.865 166 P CB -0.098 31.523 31.700 -0.131 0.000 0.789 167 E N -0.829 119.221 120.200 -0.250 0.000 2.085 167 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 167 E C 1.752 178.211 176.600 -0.235 0.000 0.994 167 E CA 1.285 57.568 56.400 -0.195 0.000 0.801 167 E CB -1.093 28.525 29.700 -0.137 0.000 0.743 167 E HN 0.295 nan 8.360 nan 0.000 0.453 168 N N 0.254 118.777 118.700 -0.295 0.000 2.270 168 N HA -0.054 4.685 4.740 -0.001 0.000 0.181 168 N C 1.524 176.797 175.510 -0.394 0.000 1.016 168 N CA 0.658 53.505 53.050 -0.338 0.000 0.870 168 N CB -0.043 38.197 38.487 -0.412 0.000 0.979 168 N HN 0.146 nan 8.380 nan 0.000 0.431 169 I N 0.929 121.205 120.570 -0.490 0.000 2.179 169 I HA -0.183 3.986 4.170 -0.001 0.000 0.242 169 I C 2.126 178.068 176.117 -0.291 0.000 1.088 169 I CA 0.859 61.848 61.300 -0.519 0.000 1.357 169 I CB -0.885 36.491 38.000 -1.040 0.000 1.051 169 I HN 0.139 nan 8.210 nan 0.000 0.409 170 L N 0.129 121.195 121.223 -0.262 0.000 2.046 170 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 170 L C 2.697 179.524 176.870 -0.071 0.000 1.077 170 L CA 1.213 56.002 54.840 -0.085 0.000 0.747 170 L CB -0.543 41.476 42.059 -0.068 0.000 0.896 170 L HN 0.218 nan 8.230 nan 0.000 0.432 171 S N 0.043 115.667 115.700 -0.127 0.000 2.370 171 S HA -0.202 4.268 4.470 -0.001 0.000 0.226 171 S C 2.168 176.699 174.600 -0.115 0.000 1.033 171 S CA 1.328 59.457 58.200 -0.118 0.000 1.011 171 S CB -0.272 62.852 63.200 -0.127 0.000 0.852 171 S HN 0.521 nan 8.310 nan 0.000 0.457 172 A N 0.661 123.421 122.820 -0.101 0.000 1.877 172 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 172 A C 1.980 179.472 177.584 -0.154 0.000 1.186 172 A CA 1.693 53.715 52.037 -0.025 0.000 0.620 172 A CB -1.026 18.061 19.000 0.144 0.000 0.822 172 A HN 0.566 nan 8.150 nan 0.000 0.443 173 Y N 0.770 120.800 120.300 -0.451 0.000 2.165 173 Y HA -0.234 4.316 4.550 -0.001 0.000 0.286 173 Y C 2.278 177.931 175.900 -0.411 0.000 1.155 173 Y CA 2.256 59.883 58.100 -0.790 0.000 1.164 173 Y CB -0.613 37.586 38.460 -0.435 0.000 0.978 173 Y HN 0.466 nan 8.280 nan 0.000 0.513 174 Q N -0.784 118.795 119.800 -0.368 0.000 2.435 174 Q HA 0.136 4.475 4.340 -0.001 0.000 0.207 174 Q C 1.376 177.223 176.000 -0.255 0.000 0.956 174 Q CA 0.796 56.381 55.803 -0.364 0.000 0.917 174 Q CB 0.070 28.682 28.738 -0.210 0.000 0.997 174 Q HN 0.703 nan 8.270 nan 0.000 0.497 175 G N 0.797 109.478 108.800 -0.199 0.000 2.148 175 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.203 175 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.203 175 G C 0.319 175.175 174.900 -0.074 0.000 0.993 175 G CA 0.232 45.263 45.100 -0.116 0.000 0.661 175 G HN 0.332 nan 8.290 nan 0.000 0.518 176 T N -0.253 114.248 114.554 -0.088 0.000 3.514 176 T HA 0.622 4.971 4.350 -0.001 0.000 0.259 176 T C -2.025 172.624 174.700 -0.085 0.000 1.466 176 T CA -1.199 60.860 62.100 -0.069 0.000 1.562 176 T CB 2.265 71.097 68.868 -0.060 0.000 0.924 176 T HN 0.269 nan 8.240 nan 0.000 0.678 177 P HA 0.314 nan 4.420 nan 0.000 0.272 177 P C -0.120 177.161 177.300 -0.031 0.000 1.223 177 P CA -0.647 62.380 63.100 -0.122 0.000 0.784 177 P CB 0.973 32.423 31.700 -0.417 0.000 0.923 178 L N 3.749 125.026 121.223 0.090 0.000 2.452 178 L HA 0.247 4.586 4.340 -0.001 0.000 0.267 178 L C -1.695 175.377 176.870 0.338 0.000 1.188 178 L CA -1.344 53.592 54.840 0.159 0.000 0.821 178 L CB -0.881 41.225 42.059 0.079 0.000 1.102 178 L HN 0.337 nan 8.230 nan 0.000 0.470 179 P HA 0.018 nan 4.420 nan 0.000 0.261 179 P C -1.153 176.326 177.300 0.298 0.000 1.173 179 P CA 0.039 63.271 63.100 0.220 0.000 0.760 179 P CB 0.324 32.119 31.700 0.159 0.000 0.783 180 A N 3.572 126.425 122.820 0.056 0.000 2.337 180 A HA 0.427 4.746 4.320 -0.001 0.000 0.329 180 A C 0.948 178.481 177.584 -0.085 0.000 1.146 180 A CA -0.602 51.220 52.037 -0.357 0.000 0.800 180 A CB 0.576 19.035 19.000 -0.902 0.000 1.220 180 A HN 0.582 nan 8.150 nan 0.000 0.472 181 N N 1.677 120.366 118.700 -0.019 0.000 2.205 181 N HA 0.084 4.823 4.740 -0.001 0.000 0.201 181 N C 0.559 176.116 175.510 0.079 0.000 1.128 181 N CA 0.518 53.611 53.050 0.073 0.000 0.867 181 N CB -0.096 38.469 38.487 0.130 0.000 0.996 181 N HN 0.566 nan 8.380 nan 0.000 0.503 182 I N -0.874 119.730 120.570 0.057 0.000 2.899 182 I HA 0.183 4.352 4.170 -0.001 0.000 0.257 182 I C -0.402 175.767 176.117 0.087 0.000 1.115 182 I CA 0.311 61.671 61.300 0.100 0.000 1.451 182 I CB 0.281 38.371 38.000 0.151 0.000 1.251 182 I HN -0.049 nan 8.210 nan 0.000 0.456 183 L N 0.953 122.199 121.223 0.039 0.000 2.436 183 L HA 0.490 4.830 4.340 -0.001 0.000 0.268 183 L C -1.229 175.630 176.870 -0.020 0.000 0.974 183 L CA -0.269 54.604 54.840 0.055 0.000 0.826 183 L CB 1.568 43.702 42.059 0.125 0.000 1.291 183 L HN -0.025 nan 8.230 nan 0.000 0.406 184 D N 1.886 122.294 120.400 0.013 0.000 2.686 184 D HA 0.072 4.712 4.640 -0.001 0.000 0.249 184 D C 0.385 176.656 176.300 -0.049 0.000 1.260 184 D CA -0.385 53.611 54.000 -0.007 0.000 0.910 184 D CB 1.439 42.302 40.800 0.104 0.000 1.323 184 D HN 0.606 nan 8.370 nan 0.000 0.561 185 W N 3.218 124.159 121.300 -0.599 0.000 2.364 185 W HA -0.151 4.508 4.660 -0.001 0.000 0.281 185 W C 1.062 177.476 176.519 -0.175 0.000 1.219 185 W CA 0.833 57.903 57.345 -0.459 0.000 1.220 185 W CB 0.494 29.506 29.460 -0.747 0.000 1.127 185 W HN 0.583 nan 8.180 nan 0.000 0.556 186 Q N -0.680 119.156 119.800 0.060 0.000 2.451 186 Q HA 0.078 4.417 4.340 -0.001 0.000 0.206 186 Q C 0.517 176.529 176.000 0.021 0.000 0.947 186 Q CA 0.699 56.540 55.803 0.064 0.000 0.937 186 Q CB 0.293 29.138 28.738 0.179 0.000 1.025 186 Q HN 0.093 nan 8.270 nan 0.000 0.511 187 A N 0.717 123.554 122.820 0.027 0.000 3.474 187 A HA 0.319 4.639 4.320 -0.001 0.000 0.251 187 A C -1.306 176.335 177.584 0.095 0.000 1.062 187 A CA -0.527 51.556 52.037 0.076 0.000 0.945 187 A CB 0.191 19.255 19.000 0.106 0.000 1.296 187 A HN 0.160 nan 8.150 nan 0.000 0.592 188 L N 1.166 122.406 121.223 0.027 0.000 2.292 188 L HA 0.474 4.814 4.340 -0.001 0.000 0.284 188 L C -0.586 176.340 176.870 0.094 0.000 1.065 188 L CA -0.068 54.809 54.840 0.062 0.000 0.806 188 L CB 0.893 42.941 42.059 -0.019 0.000 1.175 188 L HN 0.466 nan 8.230 nan 0.000 0.431 189 N N 4.713 123.422 118.700 0.016 0.000 2.437 189 N HA 0.380 5.119 4.740 -0.001 0.000 0.259 189 N C -1.379 174.148 175.510 0.029 0.000 0.983 189 N CA -0.099 52.881 53.050 -0.117 0.000 0.937 189 N CB 1.268 39.596 38.487 -0.265 0.000 1.122 189 N HN 0.544 nan 8.380 nan 0.000 0.499 190 Y N -0.990 119.284 120.300 -0.044 0.000 2.625 190 Y HA 0.595 5.145 4.550 -0.001 0.000 0.338 190 Y C -1.084 174.787 175.900 -0.048 0.000 1.123 190 Y CA -1.193 56.899 58.100 -0.014 0.000 1.046 190 Y CB 1.311 39.823 38.460 0.087 0.000 1.299 190 Y HN 0.185 nan 8.280 nan 0.000 0.464 191 E N 2.248 122.519 120.200 0.119 0.000 2.244 191 E HA 0.448 4.797 4.350 -0.001 0.000 0.260 191 E C -1.370 175.234 176.600 0.007 0.000 0.884 191 E CA -0.617 55.791 56.400 0.013 0.000 0.777 191 E CB 2.459 32.136 29.700 -0.039 0.000 1.197 191 E HN 0.597 nan 8.360 nan 0.000 0.416 192 I N 3.394 123.977 120.570 0.021 0.000 2.441 192 I HA 0.184 4.354 4.170 -0.001 0.000 0.287 192 I C 0.075 176.090 176.117 -0.169 0.000 1.049 192 I CA -0.134 61.097 61.300 -0.116 0.000 1.381 192 I CB 0.343 38.316 38.000 -0.046 0.000 1.409 192 I HN 0.219 nan 8.210 nan 0.000 0.523 193 R N 4.970 125.281 120.500 -0.316 0.000 2.476 193 R HA 0.567 4.907 4.340 -0.001 0.000 0.305 193 R C 0.204 176.382 176.300 -0.204 0.000 0.965 193 R CA -0.218 55.690 56.100 -0.319 0.000 0.867 193 R CB 1.401 31.325 30.300 -0.626 0.000 1.176 193 R HN 0.918 nan 8.270 nan 0.000 0.447 194 G N 2.377 111.145 108.800 -0.053 0.000 2.512 194 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.254 194 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.254 194 G C -1.053 173.906 174.900 0.098 0.000 1.199 194 G CA -0.086 45.038 45.100 0.040 0.000 0.941 194 G HN 0.523 nan 8.290 nan 0.000 0.569 195 Y N 1.654 121.938 120.300 -0.027 0.000 2.691 195 Y HA 0.562 5.111 4.550 -0.001 0.000 0.338 195 Y C 0.264 176.121 175.900 -0.071 0.000 1.148 195 Y CA -0.977 57.103 58.100 -0.033 0.000 1.430 195 Y CB 0.037 38.494 38.460 -0.004 0.000 1.303 195 Y HN 0.569 nan 8.280 nan 0.000 0.499 196 V N 6.976 126.788 119.914 -0.170 0.000 2.577 196 V HA 0.436 4.555 4.120 -0.001 0.000 0.303 196 V C -0.604 175.331 176.094 -0.265 0.000 1.042 196 V CA -0.958 61.095 62.300 -0.412 0.000 0.872 196 V CB 2.029 33.511 31.823 -0.567 0.000 0.998 196 V HN 0.296 nan 8.190 nan 0.000 0.423 197 I N 5.001 125.404 120.570 -0.278 0.000 2.433 197 I HA 0.509 4.679 4.170 -0.001 0.000 0.292 197 I C -0.124 175.974 176.117 -0.031 0.000 1.001 197 I CA -0.811 60.422 61.300 -0.112 0.000 1.119 197 I CB 2.012 39.943 38.000 -0.115 0.000 1.289 197 I HN 0.489 nan 8.210 nan 0.000 0.438 198 I N 6.430 127.011 120.570 0.019 0.000 2.352 198 I HA 0.249 4.418 4.170 -0.001 0.000 0.290 198 I C 0.377 176.496 176.117 0.004 0.000 1.036 198 I CA -0.173 61.130 61.300 0.006 0.000 1.336 198 I CB 0.407 38.390 38.000 -0.028 0.000 1.407 198 I HN 0.320 nan 8.210 nan 0.000 0.497 199 K N 6.699 127.110 120.400 0.018 0.000 2.443 199 K HA 0.545 4.864 4.320 -0.001 0.000 0.251 199 K C -2.635 173.982 176.600 0.029 0.000 0.972 199 K CA -2.088 54.220 56.287 0.034 0.000 0.833 199 K CB 1.956 34.494 32.500 0.064 0.000 1.317 199 K HN 0.063 nan 8.250 nan 0.000 0.441 200 P HA -0.026 nan 4.420 nan 0.000 0.265 200 P C -0.440 176.854 177.300 -0.009 0.000 1.187 200 P CA -0.338 62.763 63.100 0.002 0.000 0.766 200 P CB 0.325 32.027 31.700 0.004 0.000 0.820 201 L N 5.098 126.270 121.223 -0.084 0.000 2.315 201 L HA 0.157 4.496 4.340 -0.001 0.000 0.283 201 L C 0.695 177.412 176.870 -0.255 0.000 1.089 201 L CA 0.287 54.967 54.840 -0.267 0.000 0.833 201 L CB 0.260 42.091 42.059 -0.380 0.000 1.170 201 L HN 0.261 nan 8.230 nan 0.000 0.442 202 V N 3.031 122.824 119.914 -0.202 0.000 3.528 202 V HA 0.154 4.274 4.120 -0.001 0.000 0.294 202 V C 0.830 176.938 176.094 0.023 0.000 1.404 202 V CA 0.201 62.478 62.300 -0.040 0.000 1.065 202 V CB -0.300 31.575 31.823 0.087 0.000 0.904 202 V HN 0.943 nan 8.190 nan 0.000 0.435 203 W N -0.967 120.340 121.300 0.012 0.000 3.127 203 W HA 0.586 5.246 4.660 -0.000 0.000 0.344 203 W C 0.135 176.600 176.519 -0.092 0.000 1.151 203 W CA -0.487 56.817 57.345 -0.068 0.000 1.765 203 W CB -0.538 28.816 29.460 -0.178 0.000 1.085 203 W HN 0.041 nan 8.180 nan 0.000 0.596 204 V N 0.000 119.804 119.914 -0.183 0.000 2.409 204 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 204 V CA 0.000 62.225 62.300 -0.126 0.000 1.235 204 V CB 0.000 31.672 31.823 -0.251 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556