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 2w08_1_B 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 0.000 175.296 175.328 -0.053 0.000 0.993 1 H CA 0.000 56.013 56.048 -0.059 0.000 1.023 1 H CB 0.000 29.736 29.762 -0.043 0.000 1.292 2 T N 1.019 115.649 114.554 0.127 0.000 2.848 2 T HA 0.200 4.561 4.350 0.018 0.000 0.285 2 T C -1.332 173.345 174.700 -0.039 0.000 0.995 2 T CA -0.682 61.448 62.100 0.050 0.000 0.970 2 T CB 1.601 70.556 68.868 0.146 0.000 0.976 2 T HN 0.409 nan 8.240 nan 0.000 0.441 3 D N 2.993 123.353 120.400 -0.067 0.000 2.380 3 D HA 0.193 4.844 4.640 0.018 0.000 0.230 3 D C 0.494 176.666 176.300 -0.213 0.000 1.154 3 D CA -0.454 53.478 54.000 -0.113 0.000 0.859 3 D CB 0.541 41.315 40.800 -0.044 0.000 1.045 3 D HN 0.432 nan 8.370 nan 0.000 0.495 4 L N 2.349 123.296 121.223 -0.460 0.000 2.653 4 L HA 0.131 4.482 4.340 0.018 0.000 0.232 4 L C 0.769 177.503 176.870 -0.225 0.000 1.169 4 L CA -0.270 54.197 54.840 -0.623 0.000 0.951 4 L CB -0.151 40.986 42.059 -1.536 0.000 1.181 4 L HN 0.191 nan 8.230 nan 0.000 0.460 5 S N 0.956 116.640 115.700 -0.026 0.000 2.702 5 S HA 0.104 4.585 4.470 0.018 0.000 0.314 5 S C 1.351 176.005 174.600 0.090 0.000 1.244 5 S CA 0.928 59.211 58.200 0.139 0.000 1.058 5 S CB 0.318 63.569 63.200 0.085 0.000 0.783 5 S HN 0.735 nan 8.310 nan 0.000 0.503 6 G N 2.892 111.760 108.800 0.114 0.000 2.148 6 G HA2 -0.250 3.721 3.960 0.018 0.000 0.254 6 G HA3 -0.250 3.721 3.960 0.018 0.000 0.254 6 G C -0.133 174.774 174.900 0.011 0.000 0.981 6 G CA 0.474 45.588 45.100 0.025 0.000 0.670 6 G HN 0.618 nan 8.290 nan 0.000 0.528 7 K N -0.748 119.704 120.400 0.087 0.000 2.400 7 K HA 0.792 5.123 4.320 0.018 0.000 0.246 7 K C -0.042 176.644 176.600 0.143 0.000 0.995 7 K CA -0.519 55.791 56.287 0.039 0.000 0.840 7 K CB 3.049 35.508 32.500 -0.068 0.000 1.293 7 K HN 0.634 nan 8.250 nan 0.000 0.445 8 V N -1.806 118.146 119.914 0.063 0.000 3.040 8 V HA 0.598 4.729 4.120 0.018 0.000 0.312 8 V C -1.016 175.085 176.094 0.012 0.000 1.115 8 V CA -1.104 61.278 62.300 0.137 0.000 0.998 8 V CB 1.131 33.092 31.823 0.231 0.000 1.042 8 V HN 0.492 nan 8.190 nan 0.000 0.433 9 F N 1.450 121.536 119.950 0.227 0.000 2.410 9 F HA 0.644 5.180 4.527 0.015 0.000 0.348 9 F C 0.400 176.153 175.800 -0.077 0.000 1.106 9 F CA -0.612 57.351 58.000 -0.063 0.000 1.163 9 F CB 1.507 40.407 39.000 -0.167 0.000 1.129 9 F HN 0.333 nan 8.300 nan 0.000 0.516 10 V N 4.956 124.844 119.914 -0.043 0.000 2.370 10 V HA 0.281 4.412 4.120 0.018 0.000 0.283 10 V C -0.551 175.334 176.094 -0.348 0.000 1.023 10 V CA -0.823 61.445 62.300 -0.054 0.000 0.857 10 V CB 0.764 32.565 31.823 -0.036 0.000 0.985 10 V HN 0.419 nan 8.190 nan 0.000 0.443 11 F N 6.397 126.360 119.950 0.023 0.000 2.309 11 F HA 0.420 4.958 4.527 0.018 0.000 0.366 11 F C -1.773 173.921 175.800 -0.176 0.000 1.104 11 F CA -2.273 55.683 58.000 -0.072 0.000 1.179 11 F CB 1.173 40.206 39.000 0.057 0.000 1.437 11 F HN 0.385 nan 8.300 nan 0.000 0.528 12 P HA 0.052 nan 4.420 nan 0.000 0.251 12 P C -0.601 176.672 177.300 -0.045 0.000 1.223 12 P CA 0.367 63.364 63.100 -0.173 0.000 0.796 12 P CB 0.365 31.850 31.700 -0.358 0.000 1.068 13 R N -1.485 119.023 120.500 0.013 0.000 2.710 13 R HA 0.464 4.815 4.340 0.018 0.000 0.270 13 R C -0.888 175.436 176.300 0.039 0.000 1.021 13 R CA -1.015 55.118 56.100 0.055 0.000 0.889 13 R CB 1.016 31.412 30.300 0.160 0.000 1.243 13 R HN -0.208 nan 8.270 nan 0.000 0.464 14 E N 1.807 122.014 120.200 0.011 0.000 2.338 14 E HA 0.359 4.720 4.350 0.018 0.000 0.272 14 E C -0.959 175.667 176.600 0.045 0.000 1.029 14 E CA -0.170 56.233 56.400 0.005 0.000 0.872 14 E CB 0.857 30.549 29.700 -0.014 0.000 1.015 14 E HN 0.727 nan 8.360 nan 0.000 0.417 15 S N 1.977 117.707 115.700 0.050 0.000 2.615 15 S HA 0.139 4.620 4.470 0.018 0.000 0.268 15 S C -0.557 174.088 174.600 0.075 0.000 1.146 15 S CA -0.605 57.640 58.200 0.074 0.000 0.818 15 S CB 1.362 64.627 63.200 0.107 0.000 1.111 15 S HN 0.425 nan 8.310 nan 0.000 0.465 16 V N 1.171 121.147 119.914 0.103 0.000 3.342 16 V HA 0.336 4.467 4.120 0.018 0.000 0.322 16 V C 0.666 176.905 176.094 0.243 0.000 1.370 16 V CA 1.269 63.659 62.300 0.151 0.000 1.170 16 V CB -0.561 31.345 31.823 0.138 0.000 1.101 16 V HN 1.046 nan 8.190 nan 0.000 0.442 17 T N -1.124 113.547 114.554 0.196 0.000 3.115 17 T HA 0.210 4.571 4.350 0.018 0.000 0.256 17 T C 0.168 175.046 174.700 0.296 0.000 0.970 17 T CA -0.185 62.080 62.100 0.275 0.000 1.010 17 T CB 0.242 69.231 68.868 0.202 0.000 1.151 17 T HN 0.365 nan 8.240 nan 0.000 0.479 18 D N 3.556 124.075 120.400 0.198 0.000 2.383 18 D HA 0.283 4.934 4.640 0.018 0.000 0.252 18 D C 0.093 176.534 176.300 0.236 0.000 1.166 18 D CA 0.449 54.572 54.000 0.205 0.000 0.879 18 D CB 0.364 41.292 40.800 0.213 0.000 1.164 18 D HN 0.593 nan 8.370 nan 0.000 0.462 19 H N -1.629 117.474 119.070 0.055 0.000 2.967 19 H HA 0.470 5.037 4.556 0.018 0.000 0.318 19 H C -1.813 173.522 175.328 0.013 0.000 1.375 19 H CA -0.930 55.133 56.048 0.025 0.000 1.132 19 H CB 0.224 29.826 29.762 -0.267 0.000 1.848 19 H HN 0.065 nan 8.280 nan 0.000 0.524 20 V N 1.909 121.825 119.914 0.003 0.000 2.495 20 V HA 0.209 4.339 4.120 0.018 0.000 0.298 20 V C 0.055 176.114 176.094 -0.058 0.000 1.031 20 V CA -0.793 61.380 62.300 -0.212 0.000 0.871 20 V CB 1.356 32.859 31.823 -0.534 0.000 0.988 20 V HN 0.779 nan 8.190 nan 0.000 0.432 21 N N 4.350 123.020 118.700 -0.050 0.000 2.419 21 N HA 0.470 5.220 4.740 0.018 0.000 0.264 21 N C -1.018 174.488 175.510 -0.006 0.000 1.031 21 N CA -0.216 52.834 53.050 0.001 0.000 0.951 21 N CB 0.703 39.193 38.487 0.006 0.000 1.101 21 N HN 0.634 nan 8.380 nan 0.000 0.488 22 L N 4.198 125.408 121.223 -0.021 0.000 2.295 22 L HA 0.520 4.870 4.340 0.018 0.000 0.285 22 L C -0.186 176.670 176.870 -0.023 0.000 1.035 22 L CA -0.759 54.094 54.840 0.022 0.000 0.806 22 L CB 1.164 43.261 42.059 0.063 0.000 1.214 22 L HN 0.435 nan 8.230 nan 0.000 0.426 23 I N 2.138 122.687 120.570 -0.035 0.000 2.362 23 I HA 0.277 4.458 4.170 0.018 0.000 0.289 23 I C 0.109 176.191 176.117 -0.059 0.000 0.994 23 I CA -0.193 61.067 61.300 -0.066 0.000 1.158 23 I CB 2.050 39.990 38.000 -0.100 0.000 1.315 23 I HN 0.489 nan 8.210 nan 0.000 0.451 24 T N 6.526 121.067 114.554 -0.021 0.000 2.823 24 T HA 0.473 4.834 4.350 0.018 0.000 0.279 24 T C -1.510 173.199 174.700 0.014 0.000 0.998 24 T CA -1.632 60.473 62.100 0.009 0.000 0.994 24 T CB 1.466 70.370 68.868 0.060 0.000 0.960 24 T HN 0.484 nan 8.240 nan 0.000 0.448 25 P HA 0.185 nan 4.420 nan 0.000 0.245 25 P C 0.503 177.832 177.300 0.049 0.000 1.203 25 P CA -0.089 63.036 63.100 0.042 0.000 0.792 25 P CB 0.114 31.852 31.700 0.063 0.000 0.997 26 L N 1.456 122.713 121.223 0.057 0.000 2.454 26 L HA 0.208 4.559 4.340 0.018 0.000 0.284 26 L C 0.075 176.986 176.870 0.067 0.000 1.139 26 L CA -0.218 54.661 54.840 0.065 0.000 0.911 26 L CB -0.119 41.986 42.059 0.078 0.000 1.262 26 L HN -0.114 nan 8.230 nan 0.000 0.453 27 E N 7.125 127.358 120.200 0.055 0.000 2.063 27 E HA 0.364 4.725 4.350 0.018 0.000 0.265 27 E C -1.269 175.362 176.600 0.051 0.000 0.919 27 E CA -0.583 55.849 56.400 0.054 0.000 0.756 27 E CB 0.613 30.338 29.700 0.042 0.000 1.120 27 E HN 0.716 nan 8.360 nan 0.000 0.414 28 K N 2.471 122.909 120.400 0.063 0.000 2.597 28 K HA 0.511 4.842 4.320 0.018 0.000 0.282 28 K C -3.108 173.529 176.600 0.061 0.000 0.975 28 K CA -1.836 54.478 56.287 0.045 0.000 0.867 28 K CB 1.199 33.716 32.500 0.028 0.000 1.465 28 K HN 0.073 nan 8.250 nan 0.000 0.417 29 P HA 0.188 nan 4.420 nan 0.000 0.274 29 P C -0.913 176.392 177.300 0.008 0.000 1.237 29 P CA -0.449 62.674 63.100 0.038 0.000 0.793 29 P CB 0.460 32.159 31.700 -0.001 0.000 0.977 30 L N 2.040 123.317 121.223 0.091 0.000 2.272 30 L HA 0.337 4.688 4.340 0.018 0.000 0.289 30 L C 1.552 178.549 176.870 0.212 0.000 1.032 30 L CA -0.157 54.776 54.840 0.154 0.000 0.810 30 L CB 1.398 43.601 42.059 0.240 0.000 1.205 30 L HN 0.483 nan 8.230 nan 0.000 0.422 31 Q N 2.235 122.078 119.800 0.072 0.000 2.349 31 Q HA 0.147 4.497 4.340 0.018 0.000 0.209 31 Q C -0.192 175.866 176.000 0.098 0.000 0.920 31 Q CA 0.533 56.383 55.803 0.078 0.000 0.901 31 Q CB 0.768 29.409 28.738 -0.162 0.000 1.021 31 Q HN 0.633 nan 8.270 nan 0.000 0.519 32 N N 0.028 118.812 118.700 0.139 0.000 2.235 32 N HA 0.380 5.130 4.740 0.018 0.000 0.293 32 N C -1.443 174.241 175.510 0.290 0.000 1.083 32 N CA -0.361 52.741 53.050 0.087 0.000 0.801 32 N CB 1.935 40.421 38.487 -0.001 0.000 1.559 32 N HN 0.162 nan 8.380 nan 0.000 0.472 33 F N -1.768 118.287 119.950 0.174 0.000 2.713 33 F HA 0.703 5.240 4.527 0.018 0.000 0.311 33 F C -1.231 174.670 175.800 0.168 0.000 1.141 33 F CA -0.679 57.431 58.000 0.182 0.000 0.939 33 F CB 1.460 40.566 39.000 0.177 0.000 1.325 33 F HN 0.132 nan 8.300 nan 0.000 0.453 34 T N 3.010 117.821 114.554 0.428 0.000 2.886 34 T HA 0.656 5.016 4.350 0.018 0.000 0.292 34 T C -1.874 173.191 174.700 0.609 0.000 1.012 34 T CA -0.462 61.847 62.100 0.348 0.000 0.982 34 T CB 1.748 70.707 68.868 0.152 0.000 1.018 34 T HN 0.843 nan 8.240 nan 0.000 0.451 35 L N 2.888 124.384 121.223 0.455 0.000 2.356 35 L HA 0.793 5.143 4.340 0.018 0.000 0.277 35 L C -1.339 175.716 176.870 0.309 0.000 0.996 35 L CA -0.297 54.742 54.840 0.332 0.000 0.822 35 L CB 0.845 42.950 42.059 0.078 0.000 1.256 35 L HN 0.826 nan 8.230 nan 0.000 0.413 36 c N 5.063 123.901 118.600 0.397 0.000 2.507 36 c HA 0.924 5.504 4.570 0.018 0.000 0.319 36 c C -0.638 173.613 174.090 0.268 0.000 1.208 36 c CA -0.764 55.693 56.329 0.213 0.000 1.619 36 c CB 0.746 43.494 42.510 0.396 0.000 2.230 36 c HN 0.821 nan 8.230 nan 0.000 0.492 37 F N -0.556 119.338 119.950 -0.094 0.000 2.770 37 F HA 0.706 5.243 4.527 0.016 0.000 0.313 37 F C -0.990 174.773 175.800 -0.061 0.000 1.154 37 F CA -1.252 56.707 58.000 -0.068 0.000 0.923 37 F CB 0.877 39.845 39.000 -0.053 0.000 1.301 37 F HN 0.366 nan 8.300 nan 0.000 0.449 38 R N 1.224 121.873 120.500 0.249 0.000 2.532 38 R HA 0.915 5.266 4.340 0.018 0.000 0.295 38 R C -1.121 175.533 176.300 0.591 0.000 0.968 38 R CA -1.086 55.243 56.100 0.381 0.000 0.916 38 R CB 1.974 32.526 30.300 0.420 0.000 1.124 38 R HN 0.988 nan 8.270 nan 0.000 0.463 39 A N 1.948 125.097 122.820 0.549 0.000 2.515 39 A HA 0.568 4.898 4.320 0.018 0.000 0.298 39 A C -2.034 175.681 177.584 0.217 0.000 1.059 39 A CA -0.532 51.799 52.037 0.491 0.000 0.698 39 A CB 1.738 21.039 19.000 0.503 0.000 1.289 39 A HN 0.630 nan 8.150 nan 0.000 0.404 40 Y N 1.083 121.326 120.300 -0.094 0.000 2.315 40 Y HA 0.677 5.237 4.550 0.017 0.000 0.324 40 Y C -0.556 175.234 175.900 -0.185 0.000 1.062 40 Y CA -0.974 56.863 58.100 -0.438 0.000 1.159 40 Y CB 1.688 39.328 38.460 -1.366 0.000 1.145 40 Y HN 0.956 nan 8.280 nan 0.000 0.442 41 S N 3.438 119.074 115.700 -0.106 0.000 2.541 41 S HA 0.469 4.950 4.470 0.018 0.000 0.271 41 S C -0.886 173.563 174.600 -0.251 0.000 1.133 41 S CA -0.521 57.473 58.200 -0.343 0.000 0.876 41 S CB 1.035 63.972 63.200 -0.437 0.000 1.105 41 S HN 0.690 nan 8.310 nan 0.000 0.470 42 D N 2.994 123.207 120.400 -0.310 0.000 2.501 42 D HA 0.223 4.874 4.640 0.018 0.000 0.226 42 D C 0.204 176.566 176.300 0.103 0.000 1.198 42 D CA -0.279 53.619 54.000 -0.170 0.000 0.830 42 D CB -0.326 40.269 40.800 -0.342 0.000 1.014 42 D HN 0.410 nan 8.370 nan 0.000 0.496 43 L N 0.588 121.818 121.223 0.011 0.000 2.456 43 L HA 0.128 4.479 4.340 0.018 0.000 0.272 43 L C 1.115 178.119 176.870 0.223 0.000 1.189 43 L CA -0.039 54.837 54.840 0.060 0.000 0.846 43 L CB 1.089 43.079 42.059 -0.116 0.000 1.111 43 L HN 0.010 nan 8.230 nan 0.000 0.475 44 S N 0.790 116.542 115.700 0.086 0.000 2.497 44 S HA 0.064 4.544 4.470 0.018 0.000 0.221 44 S C 0.646 175.209 174.600 -0.062 0.000 1.037 44 S CA -0.224 57.913 58.200 -0.106 0.000 0.920 44 S CB 0.180 63.277 63.200 -0.172 0.000 0.800 44 S HN 0.658 nan 8.310 nan 0.000 0.505 45 R N 1.629 122.137 120.500 0.013 0.000 2.738 45 R HA 0.628 4.979 4.340 0.018 0.000 0.275 45 R C 0.186 176.497 176.300 0.018 0.000 1.121 45 R CA -0.206 55.900 56.100 0.010 0.000 1.207 45 R CB 0.116 30.434 30.300 0.031 0.000 1.141 45 R HN 0.056 nan 8.270 nan 0.000 0.571 46 A N 0.915 123.706 122.820 -0.049 0.000 2.445 46 A HA 0.356 4.687 4.320 0.018 0.000 0.242 46 A C -0.822 176.675 177.584 -0.145 0.000 1.075 46 A CA -0.133 51.774 52.037 -0.216 0.000 0.777 46 A CB -0.266 18.681 19.000 -0.089 0.000 1.013 46 A HN 0.757 nan 8.150 nan 0.000 0.493 47 Y N -0.992 119.029 120.300 -0.465 0.000 2.624 47 Y HA 0.646 5.209 4.550 0.022 0.000 0.334 47 Y C -0.243 175.395 175.900 -0.435 0.000 1.155 47 Y CA -0.791 57.129 58.100 -0.300 0.000 1.046 47 Y CB 0.682 39.105 38.460 -0.062 0.000 1.316 47 Y HN 0.578 nan 8.280 nan 0.000 0.457 48 S N 1.476 117.254 115.700 0.130 0.000 2.537 48 S HA 0.447 4.928 4.470 0.018 0.000 0.275 48 S C 0.221 174.940 174.600 0.198 0.000 1.272 48 S CA -0.561 57.768 58.200 0.214 0.000 1.050 48 S CB 0.460 63.806 63.200 0.243 0.000 0.961 48 S HN 0.797 nan 8.310 nan 0.000 0.496 49 L N 3.551 124.886 121.223 0.186 0.000 2.221 49 L HA 0.455 4.806 4.340 0.018 0.000 0.202 49 L C -0.029 176.800 176.870 -0.068 0.000 1.074 49 L CA 0.323 55.190 54.840 0.045 0.000 0.795 49 L CB 0.161 42.408 42.059 0.313 0.000 0.960 49 L HN 0.686 nan 8.230 nan 0.000 0.458 50 F N -0.259 119.644 119.950 -0.079 0.000 2.689 50 F HA 0.399 4.936 4.527 0.017 0.000 0.332 50 F C -0.598 175.216 175.800 0.024 0.000 1.209 50 F CA -0.680 57.257 58.000 -0.105 0.000 1.028 50 F CB 1.651 40.573 39.000 -0.131 0.000 1.291 50 F HN -0.355 nan 8.300 nan 0.000 0.500 51 S N 6.138 121.659 115.700 -0.298 0.000 2.530 51 S HA 0.506 4.987 4.470 0.018 0.000 0.322 51 S C -1.965 172.513 174.600 -0.203 0.000 1.085 51 S CA -0.315 57.805 58.200 -0.134 0.000 1.096 51 S CB 0.605 63.748 63.200 -0.094 0.000 0.988 51 S HN 0.611 nan 8.310 nan 0.000 0.466 52 Y N 5.556 125.757 120.300 -0.165 0.000 2.363 52 Y HA 0.612 5.172 4.550 0.017 0.000 0.325 52 Y C -1.047 174.843 175.900 -0.016 0.000 0.984 52 Y CA -0.938 57.092 58.100 -0.116 0.000 1.248 52 Y CB 0.687 39.143 38.460 -0.007 0.000 1.116 52 Y HN 0.660 nan 8.280 nan 0.000 0.470 53 N N 2.433 121.164 118.700 0.052 0.000 2.335 53 N HA 0.595 5.346 4.740 0.018 0.000 0.304 53 N C -0.650 174.946 175.510 0.143 0.000 1.135 53 N CA -0.387 52.735 53.050 0.120 0.000 0.817 53 N CB 1.977 40.522 38.487 0.096 0.000 1.294 53 N HN 0.668 nan 8.380 nan 0.000 0.497 54 T N -2.217 112.442 114.554 0.175 0.000 2.910 54 T HA 0.396 4.757 4.350 0.018 0.000 0.287 54 T C -0.161 174.478 174.700 -0.102 0.000 1.050 54 T CA -0.784 61.378 62.100 0.104 0.000 1.011 54 T CB 1.060 69.961 68.868 0.055 0.000 1.195 54 T HN 0.221 nan 8.240 nan 0.000 0.540 55 Q N 0.385 119.854 119.800 -0.552 0.000 2.247 55 Q HA 0.409 4.759 4.340 0.018 0.000 0.288 55 Q C 1.414 177.284 176.000 -0.215 0.000 1.079 55 Q CA 1.568 57.007 55.803 -0.607 0.000 0.932 55 Q CB -0.506 27.842 28.738 -0.649 0.000 1.133 55 Q HN 1.450 nan 8.270 nan 0.000 0.377 56 G N 4.138 112.867 108.800 -0.119 0.000 2.189 56 G HA2 -0.258 3.713 3.960 0.018 0.000 0.267 56 G HA3 -0.258 3.713 3.960 0.018 0.000 0.267 56 G C -0.218 174.677 174.900 -0.008 0.000 0.975 56 G CA 0.338 45.410 45.100 -0.048 0.000 0.644 56 G HN 0.533 nan 8.290 nan 0.000 0.537 57 R N 0.555 121.061 120.500 0.011 0.000 2.422 57 R HA 0.392 4.743 4.340 0.018 0.000 0.307 57 R C -1.055 175.283 176.300 0.063 0.000 1.004 57 R CA -0.774 55.355 56.100 0.048 0.000 0.882 57 R CB 1.361 31.709 30.300 0.079 0.000 1.164 57 R HN 0.302 nan 8.270 nan 0.000 0.489 58 D N 1.462 121.887 120.400 0.042 0.000 2.313 58 D HA 0.104 4.755 4.640 0.018 0.000 0.247 58 D C 0.039 176.352 176.300 0.022 0.000 1.094 58 D CA 0.176 54.191 54.000 0.024 0.000 0.925 58 D CB 0.699 41.496 40.800 -0.006 0.000 1.188 58 D HN 0.322 nan 8.370 nan 0.000 0.430 59 N N 1.530 120.225 118.700 -0.009 0.000 2.714 59 N HA -0.226 4.525 4.740 0.018 0.000 0.252 59 N C 0.440 175.989 175.510 0.065 0.000 1.014 59 N CA 0.859 53.887 53.050 -0.036 0.000 0.735 59 N CB -0.908 37.483 38.487 -0.160 0.000 0.924 59 N HN 0.545 nan 8.380 nan 0.000 0.540 60 E N 0.184 120.462 120.200 0.130 0.000 2.072 60 E HA 0.119 4.480 4.350 0.018 0.000 0.190 60 E C 0.476 177.128 176.600 0.086 0.000 0.982 60 E CA 0.965 57.468 56.400 0.172 0.000 0.803 60 E CB 0.283 30.168 29.700 0.308 0.000 0.755 60 E HN 0.584 nan 8.360 nan 0.000 0.453 61 L N 0.666 121.943 121.223 0.090 0.000 2.541 61 L HA 0.404 4.754 4.340 0.018 0.000 0.266 61 L C -2.056 174.906 176.870 0.153 0.000 0.966 61 L CA -0.917 53.897 54.840 -0.043 0.000 0.871 61 L CB 1.288 43.023 42.059 -0.540 0.000 1.232 61 L HN 0.098 nan 8.230 nan 0.000 0.408 62 L N 5.750 127.107 121.223 0.223 0.000 2.438 62 L HA 0.652 5.003 4.340 0.018 0.000 0.270 62 L C -1.525 175.601 176.870 0.427 0.000 0.972 62 L CA -0.321 54.680 54.840 0.269 0.000 0.831 62 L CB 2.240 44.316 42.059 0.029 0.000 1.273 62 L HN 0.268 nan 8.230 nan 0.000 0.405 63 V N 5.537 125.735 119.914 0.473 0.000 2.347 63 V HA 0.455 4.586 4.120 0.018 0.000 0.280 63 V C -1.138 175.270 176.094 0.524 0.000 1.021 63 V CA -0.469 62.163 62.300 0.555 0.000 0.847 63 V CB 1.059 33.235 31.823 0.589 0.000 0.990 63 V HN 0.706 nan 8.190 nan 0.000 0.444 64 Y N 4.161 124.665 120.300 0.340 0.000 2.442 64 Y HA 0.636 5.198 4.550 0.019 0.000 0.344 64 Y C -0.276 175.644 175.900 0.035 0.000 0.976 64 Y CA -1.308 56.900 58.100 0.179 0.000 1.040 64 Y CB 2.077 40.672 38.460 0.225 0.000 1.228 64 Y HN 0.579 nan 8.280 nan 0.000 0.451 65 K N 4.230 124.277 120.400 -0.589 0.000 2.347 65 K HA 0.272 4.603 4.320 0.018 0.000 0.262 65 K C 0.385 176.518 176.600 -0.777 0.000 1.052 65 K CA -0.124 55.728 56.287 -0.726 0.000 0.946 65 K CB 0.748 32.610 32.500 -1.064 0.000 1.220 65 K HN 0.701 nan 8.250 nan 0.000 0.450 66 E N 3.316 123.286 120.200 -0.382 0.000 2.152 66 E HA -0.056 4.305 4.350 0.018 0.000 0.192 66 E C 0.039 176.495 176.600 -0.240 0.000 0.983 66 E CA 0.938 57.222 56.400 -0.193 0.000 0.818 66 E CB 0.211 29.920 29.700 0.015 0.000 0.758 66 E HN 0.688 nan 8.360 nan 0.000 0.467 67 R N -2.061 118.256 120.500 -0.304 0.000 2.780 67 R HA 0.298 4.649 4.340 0.018 0.000 0.280 67 R C -0.674 175.440 176.300 -0.311 0.000 1.016 67 R CA -0.706 55.233 56.100 -0.268 0.000 0.854 67 R CB 0.812 31.001 30.300 -0.185 0.000 1.293 67 R HN -0.130 nan 8.270 nan 0.000 0.483 68 V N 1.454 121.198 119.914 -0.284 0.000 2.694 68 V HA 0.312 4.443 4.120 0.018 0.000 0.306 68 V C 1.331 177.305 176.094 -0.199 0.000 1.054 68 V CA 2.439 64.589 62.300 -0.251 0.000 1.161 68 V CB 0.352 31.995 31.823 -0.301 0.000 0.916 68 V HN 1.144 nan 8.190 nan 0.000 0.490 69 G N 4.345 113.044 108.800 -0.169 0.000 2.162 69 G HA2 -0.217 3.754 3.960 0.018 0.000 0.260 69 G HA3 -0.217 3.754 3.960 0.018 0.000 0.260 69 G C -0.030 174.784 174.900 -0.143 0.000 0.976 69 G CA 0.482 45.527 45.100 -0.093 0.000 0.655 69 G HN 0.892 nan 8.290 nan 0.000 0.533 70 E N -0.669 119.330 120.200 -0.335 0.000 2.260 70 E HA 0.530 4.891 4.350 0.018 0.000 0.266 70 E C -1.366 174.914 176.600 -0.533 0.000 0.887 70 E CA -0.724 55.499 56.400 -0.295 0.000 0.777 70 E CB 1.417 30.997 29.700 -0.200 0.000 1.205 70 E HN 0.286 nan 8.360 nan 0.000 0.414 71 Y N 0.718 120.818 120.300 -0.332 0.000 2.352 71 Y HA 0.365 4.926 4.550 0.017 0.000 0.339 71 Y C 0.228 175.898 175.900 -0.384 0.000 0.992 71 Y CA -0.572 57.236 58.100 -0.486 0.000 1.100 71 Y CB 2.091 39.932 38.460 -1.031 0.000 1.192 71 Y HN 0.308 nan 8.280 nan 0.000 0.458 72 S N 3.524 119.279 115.700 0.092 0.000 2.503 72 S HA 0.601 5.082 4.470 0.018 0.000 0.301 72 S C -1.513 173.426 174.600 0.565 0.000 1.087 72 S CA -0.648 57.714 58.200 0.270 0.000 1.042 72 S CB 1.488 64.839 63.200 0.253 0.000 1.043 72 S HN 0.499 nan 8.310 nan 0.000 0.489 73 L N 3.375 124.896 121.223 0.496 0.000 2.341 73 L HA 0.617 4.968 4.340 0.018 0.000 0.278 73 L C -1.930 175.035 176.870 0.159 0.000 1.005 73 L CA -0.374 54.707 54.840 0.402 0.000 0.818 73 L CB 0.676 42.883 42.059 0.246 0.000 1.259 73 L HN 0.590 nan 8.230 nan 0.000 0.418 74 Y N 5.629 125.999 120.300 0.117 0.000 2.341 74 Y HA 0.612 5.173 4.550 0.018 0.000 0.337 74 Y C -0.167 175.691 175.900 -0.070 0.000 1.014 74 Y CA -0.755 57.361 58.100 0.026 0.000 1.111 74 Y CB 1.549 40.023 38.460 0.022 0.000 1.194 74 Y HN 0.310 nan 8.280 nan 0.000 0.462 75 I N 2.502 123.033 120.570 -0.065 0.000 2.439 75 I HA 0.292 4.473 4.170 0.018 0.000 0.285 75 I C 0.684 176.614 176.117 -0.312 0.000 1.021 75 I CA -0.846 60.287 61.300 -0.280 0.000 1.091 75 I CB 1.101 38.675 38.000 -0.711 0.000 1.242 75 I HN 0.851 nan 8.210 nan 0.000 0.439 76 G N 6.464 115.136 108.800 -0.213 0.000 2.366 76 G HA2 -0.339 3.631 3.960 0.018 0.000 0.299 76 G HA3 -0.339 3.631 3.960 0.018 0.000 0.299 76 G C 0.997 175.757 174.900 -0.233 0.000 1.020 76 G CA 0.977 45.882 45.100 -0.325 0.000 1.026 76 G HN 0.868 nan 8.290 nan 0.000 0.512 77 R N -2.582 117.926 120.500 0.014 0.000 3.870 77 R HA -0.210 4.141 4.340 0.018 0.000 0.463 77 R C 0.950 177.422 176.300 0.286 0.000 0.790 77 R CA 1.969 58.171 56.100 0.170 0.000 1.576 77 R CB -1.638 28.734 30.300 0.119 0.000 2.233 77 R HN 0.801 nan 8.270 nan 0.000 0.463 78 H N 1.580 120.620 119.070 -0.050 0.000 2.551 78 H HA 0.346 4.912 4.556 0.018 0.000 0.358 78 H C 0.323 175.538 175.328 -0.189 0.000 1.151 78 H CA -0.119 55.869 56.048 -0.100 0.000 1.374 78 H CB 0.919 30.608 29.762 -0.122 0.000 1.473 78 H HN 0.162 nan 8.280 nan 0.000 0.574 79 K N 0.363 120.657 120.400 -0.177 0.000 2.435 79 K HA 0.588 4.919 4.320 0.018 0.000 0.251 79 K C -1.266 175.215 176.600 -0.199 0.000 0.954 79 K CA -0.933 55.094 56.287 -0.433 0.000 0.820 79 K CB 2.288 34.184 32.500 -1.007 0.000 1.292 79 K HN 0.383 nan 8.250 nan 0.000 0.436 80 V N -1.883 117.959 119.914 -0.120 0.000 3.001 80 V HA 0.736 4.867 4.120 0.018 0.000 0.314 80 V C -0.998 175.122 176.094 0.044 0.000 1.099 80 V CA -0.516 61.781 62.300 -0.006 0.000 0.989 80 V CB 1.848 33.717 31.823 0.077 0.000 1.040 80 V HN 0.914 nan 8.190 nan 0.000 0.434 81 T N 1.986 116.566 114.554 0.044 0.000 2.916 81 T HA 0.697 5.058 4.350 0.018 0.000 0.298 81 T C -0.514 174.203 174.700 0.028 0.000 1.031 81 T CA -0.389 61.731 62.100 0.034 0.000 0.993 81 T CB 1.733 70.593 68.868 -0.013 0.000 1.045 81 T HN 0.921 nan 8.240 nan 0.000 0.454 82 S N 1.789 117.485 115.700 -0.007 0.000 2.568 82 S HA 0.611 5.092 4.470 0.018 0.000 0.293 82 S C -0.730 173.842 174.600 -0.046 0.000 1.089 82 S CA -1.017 57.176 58.200 -0.013 0.000 0.945 82 S CB 1.715 64.939 63.200 0.040 0.000 1.077 82 S HN 0.518 nan 8.310 nan 0.000 0.485 83 K N 0.841 121.224 120.400 -0.030 0.000 2.166 83 K HA 0.829 5.160 4.320 0.018 0.000 0.245 83 K C -1.291 175.304 176.600 -0.007 0.000 0.967 83 K CA -0.777 55.496 56.287 -0.023 0.000 0.863 83 K CB 2.036 34.517 32.500 -0.031 0.000 1.107 83 K HN 0.301 nan 8.250 nan 0.000 0.436 84 V N 2.629 122.554 119.914 0.018 0.000 3.120 84 V HA 0.391 4.521 4.120 0.018 0.000 0.303 84 V C -1.492 174.620 176.094 0.029 0.000 1.238 84 V CA -0.888 61.425 62.300 0.022 0.000 1.008 84 V CB 2.018 33.869 31.823 0.046 0.000 1.064 84 V HN 0.635 nan 8.190 nan 0.000 0.434 85 I N 4.654 125.235 120.570 0.019 0.000 2.396 85 I HA 0.434 4.614 4.170 0.018 0.000 0.289 85 I C 0.253 176.400 176.117 0.051 0.000 1.056 85 I CA 0.417 61.733 61.300 0.027 0.000 1.365 85 I CB 0.589 38.598 38.000 0.016 0.000 1.407 85 I HN 0.629 nan 8.210 nan 0.000 0.509 86 E N 5.723 125.966 120.200 0.070 0.000 2.393 86 E HA 0.450 4.810 4.350 0.018 0.000 0.273 86 E C -1.089 175.579 176.600 0.112 0.000 0.918 86 E CA -1.075 55.386 56.400 0.101 0.000 0.773 86 E CB 2.450 32.238 29.700 0.147 0.000 1.275 86 E HN 0.410 nan 8.360 nan 0.000 0.451 87 K N 0.955 121.427 120.400 0.122 0.000 2.098 87 K HA 0.446 4.776 4.320 0.018 0.000 0.257 87 K C -0.949 175.778 176.600 0.212 0.000 0.999 87 K CA -0.398 55.969 56.287 0.134 0.000 0.924 87 K CB 0.868 33.421 32.500 0.089 0.000 1.028 87 K HN 0.281 nan 8.250 nan 0.000 0.466 88 F N 2.263 122.241 119.950 0.047 0.000 2.557 88 F HA 0.397 4.937 4.527 0.022 0.000 0.316 88 F C -2.411 173.417 175.800 0.045 0.000 1.141 88 F CA -2.126 55.904 58.000 0.051 0.000 0.922 88 F CB 1.054 40.074 39.000 0.032 0.000 1.194 88 F HN 0.374 nan 8.300 nan 0.000 0.443 89 P HA 0.749 nan 4.420 nan 0.000 0.277 89 P C -1.675 175.564 177.300 -0.101 0.000 1.240 89 P CA -0.560 62.118 63.100 -0.703 0.000 0.798 89 P CB 1.469 32.764 31.700 -0.676 0.000 0.979 90 A N 1.822 124.690 122.820 0.079 0.000 2.577 90 A HA 0.617 4.947 4.320 0.018 0.000 0.297 90 A C -3.018 174.587 177.584 0.035 0.000 1.060 90 A CA -1.311 50.765 52.037 0.065 0.000 0.697 90 A CB 0.686 19.724 19.000 0.063 0.000 1.281 90 A HN 0.346 nan 8.150 nan 0.000 0.402 91 P HA 0.355 nan 4.420 nan 0.000 0.268 91 P C -0.615 176.721 177.300 0.060 0.000 1.208 91 P CA -0.033 62.878 63.100 -0.314 0.000 0.777 91 P CB 0.901 32.391 31.700 -0.351 0.000 0.875 92 V N 2.335 122.356 119.914 0.178 0.000 2.925 92 V HA 0.364 4.495 4.120 0.018 0.000 0.311 92 V C -1.273 174.987 176.094 0.276 0.000 1.104 92 V CA -0.694 61.739 62.300 0.222 0.000 0.954 92 V CB 2.007 33.959 31.823 0.216 0.000 1.022 92 V HN 0.611 nan 8.190 nan 0.000 0.427 93 H N 6.066 125.229 119.070 0.154 0.000 2.476 93 H HA 0.586 5.152 4.556 0.017 0.000 0.328 93 H C -1.335 173.950 175.328 -0.072 0.000 1.073 93 H CA -0.418 55.695 56.048 0.108 0.000 1.229 93 H CB 1.551 31.497 29.762 0.306 0.000 1.432 93 H HN 0.594 nan 8.280 nan 0.000 0.477 94 I N 4.918 125.050 120.570 -0.731 0.000 2.465 94 I HA 0.208 4.389 4.170 0.018 0.000 0.291 94 I C -0.497 175.241 176.117 -0.631 0.000 1.014 94 I CA -0.523 60.401 61.300 -0.627 0.000 1.093 94 I CB 1.682 39.226 38.000 -0.760 0.000 1.267 94 I HN 0.473 nan 8.210 nan 0.000 0.431 95 c N 5.396 123.872 118.600 -0.207 0.000 2.498 95 c HA 0.760 5.341 4.570 0.018 0.000 0.316 95 c C -0.387 173.723 174.090 0.034 0.000 1.209 95 c CA -0.657 55.637 56.329 -0.059 0.000 1.518 95 c CB 1.864 44.379 42.510 0.007 0.000 2.147 95 c HN 0.565 nan 8.230 nan 0.000 0.483 96 V N 4.108 124.011 119.914 -0.020 0.000 2.686 96 V HA 0.850 4.981 4.120 0.018 0.000 0.306 96 V C -0.364 175.658 176.094 -0.120 0.000 1.065 96 V CA 0.093 62.264 62.300 -0.214 0.000 0.894 96 V CB 2.290 33.752 31.823 -0.601 0.000 1.004 96 V HN 1.084 nan 8.190 nan 0.000 0.424 97 S N 5.229 120.811 115.700 -0.197 0.000 2.600 97 S HA 0.873 5.353 4.470 0.018 0.000 0.300 97 S C -1.384 172.998 174.600 -0.365 0.000 1.087 97 S CA -0.691 57.319 58.200 -0.318 0.000 0.965 97 S CB 2.046 65.140 63.200 -0.177 0.000 1.089 97 S HN 1.244 nan 8.310 nan 0.000 0.496 98 W N 1.039 121.833 121.300 -0.843 0.000 3.256 98 W HA 0.597 5.268 4.660 0.018 0.000 0.324 98 W C -1.703 174.609 176.519 -0.345 0.000 1.196 98 W CA -0.391 56.628 57.345 -0.544 0.000 1.206 98 W CB 1.455 30.597 29.460 -0.529 0.000 1.385 98 W HN 0.915 nan 8.180 nan 0.000 0.522 99 E N 3.637 123.205 120.200 -1.054 0.000 2.220 99 E HA 0.225 4.586 4.350 0.018 0.000 0.256 99 E C 0.199 176.044 176.600 -1.259 0.000 0.881 99 E CA -0.078 55.802 56.400 -0.866 0.000 0.766 99 E CB 2.228 31.654 29.700 -0.457 0.000 1.187 99 E HN 0.426 nan 8.360 nan 0.000 0.419 100 S N 2.686 117.683 115.700 -1.171 0.000 2.382 100 S HA -0.184 4.296 4.470 0.018 0.000 0.228 100 S C 1.834 176.253 174.600 -0.302 0.000 1.027 100 S CA 2.228 59.957 58.200 -0.784 0.000 0.991 100 S CB -0.127 63.010 63.200 -0.106 0.000 0.823 100 S HN 0.638 nan 8.310 nan 0.000 0.469 101 S N 1.053 116.619 115.700 -0.223 0.000 2.383 101 S HA -0.102 4.379 4.470 0.018 0.000 0.229 101 S C 1.957 176.495 174.600 -0.103 0.000 1.030 101 S CA 1.639 59.777 58.200 -0.103 0.000 1.002 101 S CB -0.742 62.411 63.200 -0.078 0.000 0.829 101 S HN 0.748 nan 8.310 nan 0.000 0.467 102 S N -0.536 115.064 115.700 -0.166 0.000 2.506 102 S HA 0.526 5.007 4.470 0.018 0.000 0.219 102 S C 1.703 176.247 174.600 -0.094 0.000 1.031 102 S CA 0.514 58.646 58.200 -0.113 0.000 0.911 102 S CB -0.207 62.924 63.200 -0.115 0.000 0.812 102 S HN 1.471 nan 8.310 nan 0.000 0.497 103 G N 1.602 110.288 108.800 -0.190 0.000 2.184 103 G HA2 -0.211 3.760 3.960 0.018 0.000 0.264 103 G HA3 -0.211 3.760 3.960 0.018 0.000 0.264 103 G C 0.045 174.952 174.900 0.012 0.000 0.975 103 G CA 0.213 45.303 45.100 -0.017 0.000 0.642 103 G HN 0.501 nan 8.290 nan 0.000 0.536 104 I N 1.663 122.152 120.570 -0.135 0.000 2.533 104 I HA 0.475 4.656 4.170 0.018 0.000 0.284 104 I C 0.949 177.070 176.117 0.007 0.000 1.109 104 I CA 0.024 61.301 61.300 -0.038 0.000 1.412 104 I CB 0.617 38.577 38.000 -0.067 0.000 1.396 104 I HN 0.404 nan 8.210 nan 0.000 0.543 105 A N 7.322 130.220 122.820 0.131 0.000 2.288 105 A HA 0.571 4.901 4.320 0.018 0.000 0.320 105 A C -0.105 177.486 177.584 0.011 0.000 1.217 105 A CA -0.628 51.475 52.037 0.110 0.000 0.840 105 A CB 0.593 19.687 19.000 0.156 0.000 1.179 105 A HN 0.739 nan 8.150 nan 0.000 0.504 106 E N 1.874 122.046 120.200 -0.046 0.000 2.155 106 E HA 0.419 4.779 4.350 0.018 0.000 0.264 106 E C -1.623 174.954 176.600 -0.038 0.000 0.886 106 E CA -0.186 56.209 56.400 -0.007 0.000 0.752 106 E CB 1.588 31.369 29.700 0.135 0.000 1.133 106 E HN 0.567 nan 8.360 nan 0.000 0.414 107 F N 1.799 121.733 119.950 -0.026 0.000 2.399 107 F HA 0.380 4.917 4.527 0.018 0.000 0.334 107 F C -0.409 175.296 175.800 -0.159 0.000 1.097 107 F CA -0.265 57.717 58.000 -0.030 0.000 1.076 107 F CB 0.829 39.778 39.000 -0.085 0.000 1.162 107 F HN 0.392 nan 8.300 nan 0.000 0.495 108 W N 5.306 126.632 121.300 0.043 0.000 2.683 108 W HA 0.598 5.268 4.660 0.017 0.000 0.329 108 W C -1.304 175.140 176.519 -0.125 0.000 1.037 108 W CA -0.590 56.724 57.345 -0.051 0.000 1.232 108 W CB 1.265 30.687 29.460 -0.063 0.000 1.390 108 W HN 0.014 nan 8.180 nan 0.000 0.465 109 I N 4.877 125.444 120.570 -0.005 0.000 2.410 109 I HA 0.153 4.333 4.170 0.018 0.000 0.286 109 I C 0.048 176.099 176.117 -0.110 0.000 1.009 109 I CA -1.065 60.163 61.300 -0.120 0.000 1.111 109 I CB 1.227 39.103 38.000 -0.207 0.000 1.262 109 I HN 0.565 nan 8.210 nan 0.000 0.443 110 N N 5.075 123.692 118.700 -0.138 0.000 2.727 110 N HA -0.212 4.539 4.740 0.018 0.000 0.249 110 N C 1.131 176.093 175.510 -0.915 0.000 1.048 110 N CA 1.243 54.011 53.050 -0.470 0.000 0.714 110 N CB -1.028 37.368 38.487 -0.152 0.000 0.959 110 N HN 1.127 nan 8.380 nan 0.000 0.544 111 G N -2.334 106.110 108.800 -0.593 0.000 2.162 111 G HA2 -0.326 3.645 3.960 0.018 0.000 0.260 111 G HA3 -0.326 3.645 3.960 0.018 0.000 0.260 111 G C 0.145 175.126 174.900 0.135 0.000 0.976 111 G CA 0.835 45.772 45.100 -0.271 0.000 0.655 111 G HN 0.529 nan 8.290 nan 0.000 0.533 112 T N 3.344 117.928 114.554 0.049 0.000 2.771 112 T HA 0.581 4.941 4.350 0.018 0.000 0.281 112 T C -2.338 172.229 174.700 -0.223 0.000 0.982 112 T CA -0.937 61.149 62.100 -0.023 0.000 0.978 112 T CB 2.703 71.525 68.868 -0.077 0.000 0.930 112 T HN 0.143 nan 8.240 nan 0.000 0.447 113 P HA 0.262 nan 4.420 nan 0.000 0.276 113 P C -0.343 176.637 177.300 -0.534 0.000 1.230 113 P CA -0.414 62.011 63.100 -1.125 0.000 0.776 113 P CB 0.789 31.634 31.700 -1.425 0.000 0.888 114 L N 2.551 123.530 121.223 -0.408 0.000 2.479 114 L HA 0.307 4.657 4.340 0.018 0.000 0.249 114 L C 0.725 177.488 176.870 -0.180 0.000 1.178 114 L CA -1.310 53.410 54.840 -0.201 0.000 0.811 114 L CB 0.390 42.400 42.059 -0.082 0.000 1.187 114 L HN 0.117 nan 8.230 nan 0.000 0.480 115 V N 1.121 120.977 119.914 -0.098 0.000 2.599 115 V HA -0.024 4.106 4.120 0.018 0.000 0.300 115 V C 0.514 176.587 176.094 -0.034 0.000 1.034 115 V CA -0.157 62.100 62.300 -0.071 0.000 1.115 115 V CB 0.155 31.953 31.823 -0.041 0.000 0.934 115 V HN 0.605 nan 8.190 nan 0.000 0.485 116 K N 4.435 124.809 120.400 -0.043 0.000 2.382 116 K HA 0.306 4.637 4.320 0.018 0.000 0.275 116 K C -0.103 176.512 176.600 0.025 0.000 1.009 116 K CA -0.254 56.029 56.287 -0.008 0.000 0.970 116 K CB 0.475 32.962 32.500 -0.022 0.000 0.934 116 K HN 0.508 nan 8.250 nan 0.000 0.479 117 K N 0.374 120.810 120.400 0.061 0.000 2.409 117 K HA 0.584 4.915 4.320 0.018 0.000 0.252 117 K C -0.370 176.284 176.600 0.091 0.000 1.036 117 K CA -0.986 55.343 56.287 0.070 0.000 0.871 117 K CB 2.120 34.673 32.500 0.090 0.000 1.374 117 K HN 0.781 nan 8.250 nan 0.000 0.459 118 G N 0.775 109.632 108.800 0.096 0.000 2.682 118 G HA2 0.712 4.683 3.960 0.018 0.000 0.300 118 G HA3 0.712 4.683 3.960 0.018 0.000 0.300 118 G C -1.245 173.751 174.900 0.160 0.000 1.391 118 G CA -0.712 44.466 45.100 0.130 0.000 0.990 118 G HN 0.509 nan 8.290 nan 0.000 0.501 119 L N -1.100 120.280 121.223 0.260 0.000 2.653 119 L HA 0.776 5.127 4.340 0.018 0.000 0.257 119 L C 0.251 177.346 176.870 0.376 0.000 0.969 119 L CA -1.328 53.664 54.840 0.254 0.000 0.869 119 L CB 2.005 44.165 42.059 0.167 0.000 1.439 119 L HN 0.509 nan 8.230 nan 0.000 0.414 120 R N 0.825 121.483 120.500 0.263 0.000 3.525 120 R HA -0.187 4.164 4.340 0.018 0.000 0.276 120 R C 0.008 176.575 176.300 0.444 0.000 1.116 120 R CA 1.215 57.458 56.100 0.238 0.000 0.745 120 R CB -1.515 28.802 30.300 0.029 0.000 1.185 120 R HN 0.999 nan 8.270 nan 0.000 0.454 121 Q N 0.195 120.170 119.800 0.291 0.000 2.263 121 Q HA 0.187 4.538 4.340 0.018 0.000 0.289 121 Q C 1.300 177.404 176.000 0.174 0.000 1.061 121 Q CA 1.577 57.493 55.803 0.189 0.000 0.927 121 Q CB 0.197 28.994 28.738 0.098 0.000 1.154 121 Q HN 0.496 nan 8.270 nan 0.000 0.378 122 G N 2.886 111.772 108.800 0.143 0.000 2.195 122 G HA2 -0.351 3.620 3.960 0.018 0.000 0.246 122 G HA3 -0.351 3.620 3.960 0.018 0.000 0.246 122 G C -0.397 174.527 174.900 0.040 0.000 0.984 122 G CA 0.206 45.346 45.100 0.067 0.000 0.633 122 G HN 0.717 nan 8.290 nan 0.000 0.525 123 Y N 0.996 121.378 120.300 0.137 0.000 2.326 123 Y HA 0.608 5.169 4.550 0.018 0.000 0.333 123 Y C -0.373 175.781 175.900 0.425 0.000 1.240 123 Y CA -0.942 57.249 58.100 0.152 0.000 1.365 123 Y CB 0.374 38.954 38.460 0.201 0.000 1.289 123 Y HN 0.004 nan 8.280 nan 0.000 0.548 124 F N 4.159 123.839 119.950 -0.450 0.000 2.444 124 F HA 0.346 4.883 4.527 0.018 0.000 0.342 124 F C -0.412 175.076 175.800 -0.520 0.000 1.121 124 F CA -1.605 56.247 58.000 -0.245 0.000 0.997 124 F CB 0.861 39.765 39.000 -0.160 0.000 1.130 124 F HN 0.110 nan 8.300 nan 0.000 0.454 125 V N 3.851 123.857 119.914 0.155 0.000 2.529 125 V HA -0.017 4.114 4.120 0.018 0.000 0.292 125 V C 0.600 176.774 176.094 0.133 0.000 1.028 125 V CA -0.369 62.013 62.300 0.136 0.000 1.074 125 V CB 0.046 31.928 31.823 0.099 0.000 0.958 125 V HN 0.635 nan 8.190 nan 0.000 0.481 126 E N 2.726 123.026 120.200 0.167 0.000 2.398 126 E HA 0.390 4.750 4.350 0.018 0.000 0.263 126 E C 0.309 177.044 176.600 0.225 0.000 1.046 126 E CA -0.082 56.414 56.400 0.161 0.000 0.908 126 E CB 0.835 30.622 29.700 0.144 0.000 0.963 126 E HN 0.837 nan 8.360 nan 0.000 0.431 127 A N 2.327 125.231 122.820 0.140 0.000 2.259 127 A HA 0.135 4.466 4.320 0.018 0.000 0.278 127 A C -0.071 177.555 177.584 0.070 0.000 1.107 127 A CA -0.251 51.859 52.037 0.123 0.000 0.828 127 A CB 0.363 19.410 19.000 0.078 0.000 1.111 127 A HN 0.814 nan 8.150 nan 0.000 0.498 128 Q N -1.454 118.372 119.800 0.042 0.000 2.459 128 Q HA -0.115 4.236 4.340 0.018 0.000 0.314 128 Q C -2.344 173.675 176.000 0.032 0.000 1.432 128 Q CA 0.512 56.333 55.803 0.031 0.000 0.823 128 Q CB -1.765 26.995 28.738 0.037 0.000 1.124 128 Q HN 0.721 nan 8.270 nan 0.000 0.392 129 P HA 0.203 nan 4.420 nan 0.000 0.278 129 P C -0.485 176.674 177.300 -0.234 0.000 1.258 129 P CA -0.303 62.583 63.100 -0.357 0.000 0.811 129 P CB 0.974 31.880 31.700 -1.323 0.000 1.063 130 K N 1.707 121.920 120.400 -0.311 0.000 2.213 130 K HA 0.514 4.845 4.320 0.018 0.000 0.270 130 K C -0.060 176.338 176.600 -0.336 0.000 1.002 130 K CA -0.591 55.458 56.287 -0.397 0.000 0.868 130 K CB 1.002 33.155 32.500 -0.578 0.000 1.093 130 K HN 0.490 nan 8.250 nan 0.000 0.454 131 I N 2.860 123.255 120.570 -0.291 0.000 2.362 131 I HA 0.305 4.486 4.170 0.018 0.000 0.289 131 I C -0.480 175.470 176.117 -0.278 0.000 0.994 131 I CA -1.119 59.979 61.300 -0.337 0.000 1.158 131 I CB 1.821 39.652 38.000 -0.282 0.000 1.315 131 I HN 0.024 nan 8.210 nan 0.000 0.451 132 V N 7.179 126.894 119.914 -0.332 0.000 2.588 132 V HA 0.463 4.594 4.120 0.018 0.000 0.304 132 V C -0.158 175.762 176.094 -0.290 0.000 1.042 132 V CA -0.571 61.604 62.300 -0.209 0.000 0.877 132 V CB 2.333 34.071 31.823 -0.141 0.000 0.996 132 V HN 0.488 nan 8.190 nan 0.000 0.425 133 L N 3.736 124.839 121.223 -0.201 0.000 2.322 133 L HA 0.777 5.128 4.340 0.018 0.000 0.279 133 L C 1.259 177.907 176.870 -0.369 0.000 1.036 133 L CA 0.351 55.033 54.840 -0.263 0.000 0.807 133 L CB 1.462 43.474 42.059 -0.079 0.000 1.226 133 L HN 0.931 nan 8.230 nan 0.000 0.433 134 G N 1.379 109.785 108.800 -0.658 0.000 2.279 134 G HA2 -0.161 3.809 3.960 0.018 0.000 0.223 134 G HA3 -0.161 3.809 3.960 0.018 0.000 0.223 134 G C 0.093 174.768 174.900 -0.375 0.000 1.015 134 G CA -0.453 44.192 45.100 -0.757 0.000 0.621 134 G HN 0.484 nan 8.290 nan 0.000 0.506 135 Q N -0.151 119.400 119.800 -0.416 0.000 2.456 135 Q HA 0.557 4.908 4.340 0.018 0.000 0.283 135 Q C -1.335 174.512 176.000 -0.256 0.000 1.084 135 Q CA -0.783 54.741 55.803 -0.465 0.000 0.801 135 Q CB 1.936 29.917 28.738 -1.262 0.000 1.434 135 Q HN 0.274 nan 8.270 nan 0.000 0.419 136 E N 1.802 121.964 120.200 -0.063 0.000 2.146 136 E HA 0.190 4.551 4.350 0.018 0.000 0.282 136 E C -0.957 175.737 176.600 0.157 0.000 0.989 136 E CA -0.273 56.159 56.400 0.053 0.000 0.799 136 E CB 0.964 30.737 29.700 0.121 0.000 1.088 136 E HN 0.419 nan 8.360 nan 0.000 0.397 137 Q N 2.628 122.509 119.800 0.134 0.000 2.293 137 Q HA 0.130 4.480 4.340 0.018 0.000 0.251 137 Q C -0.239 175.786 176.000 0.041 0.000 0.930 137 Q CA -0.112 55.785 55.803 0.156 0.000 0.893 137 Q CB 0.962 29.748 28.738 0.079 0.000 1.215 137 Q HN 0.372 nan 8.270 nan 0.000 0.425 138 D N -0.102 120.298 120.400 0.001 0.000 2.469 138 D HA 0.063 4.714 4.640 0.018 0.000 0.213 138 D C 0.049 176.330 176.300 -0.032 0.000 1.135 138 D CA 0.382 54.367 54.000 -0.025 0.000 0.834 138 D CB 0.717 41.501 40.800 -0.028 0.000 1.009 138 D HN 0.474 nan 8.370 nan 0.000 0.507 139 S N -1.054 114.615 115.700 -0.051 0.000 2.811 139 S HA 0.334 4.815 4.470 0.018 0.000 0.311 139 S C -0.708 173.907 174.600 0.026 0.000 1.152 139 S CA -0.782 57.404 58.200 -0.024 0.000 0.864 139 S CB 1.226 64.384 63.200 -0.070 0.000 1.226 139 S HN -0.036 nan 8.310 nan 0.000 0.541 140 Y N 1.618 121.865 120.300 -0.088 0.000 2.573 140 Y HA 0.455 5.016 4.550 0.019 0.000 0.346 140 Y C 1.354 177.195 175.900 -0.098 0.000 1.198 140 Y CA 0.359 58.410 58.100 -0.081 0.000 1.627 140 Y CB -0.642 37.779 38.460 -0.065 0.000 1.457 140 Y HN 1.277 nan 8.280 nan 0.000 0.483 141 G N 2.453 111.088 108.800 -0.275 0.000 2.176 141 G HA2 -0.108 3.863 3.960 0.018 0.000 0.232 141 G HA3 -0.108 3.863 3.960 0.018 0.000 0.232 141 G C 0.323 175.027 174.900 -0.327 0.000 0.986 141 G CA -0.055 44.876 45.100 -0.283 0.000 0.643 141 G HN 1.288 nan 8.290 nan 0.000 0.522 142 G N -1.374 107.159 108.800 -0.445 0.000 2.793 142 G HA2 0.629 4.600 3.960 0.018 0.000 0.248 142 G HA3 0.629 4.600 3.960 0.018 0.000 0.248 142 G C -0.032 174.406 174.900 -0.770 0.000 1.198 142 G CA 0.367 44.892 45.100 -0.959 0.000 0.865 142 G HN 0.954 nan 8.290 nan 0.000 0.534 143 K N 0.017 120.044 120.400 -0.623 0.000 3.419 143 K HA -0.155 4.176 4.320 0.018 0.000 0.272 143 K C -0.514 175.985 176.600 -0.167 0.000 0.973 143 K CA 0.239 56.344 56.287 -0.304 0.000 0.749 143 K CB -1.263 31.142 32.500 -0.158 0.000 1.403 143 K HN 0.201 nan 8.250 nan 0.000 0.456 144 F N 0.653 120.562 119.950 -0.069 0.000 2.390 144 F HA 0.309 4.848 4.527 0.019 0.000 0.307 144 F C 1.117 176.901 175.800 -0.025 0.000 1.227 144 F CA -0.855 57.108 58.000 -0.062 0.000 1.179 144 F CB 0.403 39.355 39.000 -0.080 0.000 1.280 144 F HN 0.094 nan 8.300 nan 0.000 0.548 145 D N -0.198 120.331 120.400 0.214 0.000 2.602 145 D HA 0.180 4.831 4.640 0.018 0.000 0.245 145 D C 0.710 177.071 176.300 0.101 0.000 1.325 145 D CA -0.496 53.578 54.000 0.123 0.000 0.952 145 D CB 1.096 41.955 40.800 0.098 0.000 1.317 145 D HN 0.522 nan 8.370 nan 0.000 0.577 146 R N 1.934 122.485 120.500 0.085 0.000 2.127 146 R HA -0.147 4.204 4.340 0.018 0.000 0.238 146 R C 1.525 177.857 176.300 0.054 0.000 1.134 146 R CA 2.047 58.185 56.100 0.063 0.000 0.975 146 R CB 0.073 30.407 30.300 0.056 0.000 0.865 146 R HN 0.387 nan 8.270 nan 0.000 0.447 147 S N -0.787 114.951 115.700 0.062 0.000 2.603 147 S HA -0.057 4.423 4.470 0.018 0.000 0.229 147 S C 1.154 175.809 174.600 0.093 0.000 0.972 147 S CA 0.507 58.746 58.200 0.064 0.000 0.935 147 S CB 0.247 63.483 63.200 0.059 0.000 0.769 147 S HN 0.503 nan 8.310 nan 0.000 0.536 148 Q N 1.458 121.324 119.800 0.111 0.000 2.171 148 Q HA 0.228 4.579 4.340 0.018 0.000 0.218 148 Q C 0.035 176.112 176.000 0.127 0.000 0.822 148 Q CA -0.116 55.783 55.803 0.160 0.000 0.987 148 Q CB 1.025 29.902 28.738 0.231 0.000 1.144 148 Q HN 0.684 nan 8.270 nan 0.000 0.494 149 S N 0.185 115.922 115.700 0.061 0.000 2.572 149 S HA 0.194 4.675 4.470 0.018 0.000 0.279 149 S C -0.343 174.253 174.600 -0.006 0.000 1.341 149 S CA -0.616 57.584 58.200 0.001 0.000 1.043 149 S CB 0.558 63.744 63.200 -0.023 0.000 0.887 149 S HN 0.240 nan 8.310 nan 0.000 0.516 150 F N 2.640 122.449 119.950 -0.235 0.000 2.411 150 F HA 0.588 5.127 4.527 0.020 0.000 0.350 150 F C -0.720 174.895 175.800 -0.307 0.000 1.114 150 F CA -0.792 56.991 58.000 -0.362 0.000 1.135 150 F CB 0.834 39.565 39.000 -0.450 0.000 1.120 150 F HN 0.446 nan 8.300 nan 0.000 0.495 151 V N 6.540 125.831 119.914 -1.039 0.000 2.448 151 V HA 0.899 5.030 4.120 0.018 0.000 0.295 151 V C 0.214 175.665 176.094 -1.071 0.000 1.025 151 V CA 0.189 62.065 62.300 -0.707 0.000 0.859 151 V CB 0.587 32.164 31.823 -0.411 0.000 0.988 151 V HN 1.219 nan 8.190 nan 0.000 0.431 152 G N 4.968 113.425 108.800 -0.572 0.000 2.247 152 G HA2 0.078 4.048 3.960 0.018 0.000 0.229 152 G HA3 0.078 4.048 3.960 0.018 0.000 0.229 152 G C -1.212 173.851 174.900 0.272 0.000 1.345 152 G CA -0.662 44.226 45.100 -0.353 0.000 1.100 152 G HN 0.596 nan 8.290 nan 0.000 0.473 153 E N -0.529 119.954 120.200 0.472 0.000 2.266 153 E HA 0.692 5.052 4.350 0.018 0.000 0.268 153 E C -0.972 176.087 176.600 0.764 0.000 0.879 153 E CA -0.661 56.135 56.400 0.660 0.000 0.762 153 E CB 2.707 32.784 29.700 0.628 0.000 1.199 153 E HN 0.480 nan 8.360 nan 0.000 0.422 154 I N 1.393 122.374 120.570 0.684 0.000 2.582 154 I HA 0.633 4.814 4.170 0.018 0.000 0.292 154 I C 0.056 176.330 176.117 0.262 0.000 1.066 154 I CA -0.605 60.974 61.300 0.465 0.000 1.053 154 I CB 2.242 40.416 38.000 0.290 0.000 1.241 154 I HN 0.634 nan 8.210 nan 0.000 0.421 155 G N 1.961 110.745 108.800 -0.027 0.000 2.687 155 G HA2 0.445 4.416 3.960 0.018 0.000 0.291 155 G HA3 0.445 4.416 3.960 0.018 0.000 0.291 155 G C -1.195 173.082 174.900 -1.038 0.000 1.420 155 G CA -0.486 44.208 45.100 -0.676 0.000 0.796 155 G HN 0.540 nan 8.290 nan 0.000 0.485 156 D N -1.113 118.212 120.400 -1.792 0.000 2.686 156 D HA -0.163 4.487 4.640 0.018 0.000 0.235 156 D C 0.077 176.067 176.300 -0.517 0.000 1.160 156 D CA 0.893 54.323 54.000 -0.949 0.000 0.645 156 D CB -0.748 39.948 40.800 -0.172 0.000 1.039 156 D HN 0.411 nan 8.370 nan 0.000 0.423 157 L N 0.544 121.257 121.223 -0.850 0.000 2.276 157 L HA 0.404 4.755 4.340 0.018 0.000 0.286 157 L C -0.644 176.016 176.870 -0.350 0.000 1.061 157 L CA -0.431 54.284 54.840 -0.209 0.000 0.807 157 L CB 0.460 42.515 42.059 -0.008 0.000 1.177 157 L HN -0.031 nan 8.230 nan 0.000 0.429 158 Y N 4.954 125.263 120.300 0.016 0.000 2.524 158 Y HA 0.579 5.140 4.550 0.018 0.000 0.347 158 Y C -0.283 175.392 175.900 -0.375 0.000 1.005 158 Y CA -0.714 57.209 58.100 -0.295 0.000 1.025 158 Y CB 2.173 40.267 38.460 -0.609 0.000 1.275 158 Y HN 0.473 nan 8.280 nan 0.000 0.460 159 M N 3.461 122.856 119.600 -0.343 0.000 2.271 159 M HA 0.429 4.919 4.480 0.018 0.000 0.285 159 M C -2.217 174.011 176.300 -0.121 0.000 1.059 159 M CA -0.306 54.947 55.300 -0.079 0.000 0.940 159 M CB 1.928 34.557 32.600 0.049 0.000 1.636 159 M HN 0.719 nan 8.290 nan 0.000 0.460 160 W N 2.748 124.165 121.300 0.195 0.000 2.706 160 W HA 0.287 4.958 4.660 0.018 0.000 0.346 160 W C 0.069 176.694 176.519 0.177 0.000 1.071 160 W CA -0.455 56.985 57.345 0.159 0.000 1.206 160 W CB 1.539 31.066 29.460 0.112 0.000 1.413 160 W HN 0.668 nan 8.180 nan 0.000 0.542 161 D N 0.095 120.714 120.400 0.364 0.000 2.519 161 D HA 0.024 4.674 4.640 0.018 0.000 0.238 161 D C 0.151 176.578 176.300 0.211 0.000 1.192 161 D CA 0.103 54.266 54.000 0.272 0.000 0.835 161 D CB -0.142 40.770 40.800 0.187 0.000 0.975 161 D HN 0.160 nan 8.370 nan 0.000 0.490 162 S N -1.848 113.981 115.700 0.215 0.000 2.651 162 S HA 0.552 5.033 4.470 0.018 0.000 0.279 162 S C -0.652 173.957 174.600 0.015 0.000 1.148 162 S CA -0.960 57.290 58.200 0.082 0.000 0.837 162 S CB 1.673 64.896 63.200 0.039 0.000 1.138 162 S HN -0.083 nan 8.310 nan 0.000 0.478 163 V N 2.421 122.294 119.914 -0.068 0.000 2.389 163 V HA 0.284 4.414 4.120 0.018 0.000 0.264 163 V C 0.006 175.996 176.094 -0.174 0.000 1.049 163 V CA -0.525 61.699 62.300 -0.126 0.000 0.932 163 V CB 0.223 31.964 31.823 -0.136 0.000 1.011 163 V HN 0.707 nan 8.190 nan 0.000 0.475 164 L N 8.614 129.684 121.223 -0.256 0.000 2.416 164 L HA 0.296 4.646 4.340 0.018 0.000 0.272 164 L C -1.637 175.054 176.870 -0.298 0.000 1.161 164 L CA -1.316 53.304 54.840 -0.367 0.000 0.845 164 L CB 0.909 42.625 42.059 -0.572 0.000 1.119 164 L HN 0.444 nan 8.230 nan 0.000 0.464 165 P HA 0.210 nan 4.420 nan 0.000 0.274 165 P C -2.345 174.759 177.300 -0.328 0.000 1.256 165 P CA -1.657 61.314 63.100 -0.214 0.000 0.795 165 P CB 0.215 31.820 31.700 -0.159 0.000 1.038 166 P HA -0.204 nan 4.420 nan 0.000 0.216 166 P C 1.573 178.634 177.300 -0.399 0.000 1.150 166 P CA 1.687 64.499 63.100 -0.481 0.000 0.843 166 P CB -0.169 31.464 31.700 -0.112 0.000 0.787 167 E N -0.557 119.499 120.200 -0.240 0.000 2.110 167 E HA -0.207 4.154 4.350 0.018 0.000 0.193 167 E C 1.341 177.803 176.600 -0.230 0.000 0.988 167 E CA 1.354 57.640 56.400 -0.189 0.000 0.804 167 E CB -1.285 28.338 29.700 -0.128 0.000 0.745 167 E HN 0.245 nan 8.360 nan 0.000 0.458 168 N N 1.001 119.525 118.700 -0.293 0.000 2.216 168 N HA -0.020 4.731 4.740 0.018 0.000 0.183 168 N C 1.966 177.246 175.510 -0.384 0.000 1.017 168 N CA 0.756 53.605 53.050 -0.334 0.000 0.861 168 N CB -0.136 38.100 38.487 -0.417 0.000 0.986 168 N HN 0.199 nan 8.380 nan 0.000 0.428 169 I N 1.239 121.516 120.570 -0.488 0.000 2.179 169 I HA -0.188 3.993 4.170 0.018 0.000 0.242 169 I C 2.156 178.097 176.117 -0.292 0.000 1.088 169 I CA 0.846 61.844 61.300 -0.503 0.000 1.357 169 I CB -0.976 36.423 38.000 -1.002 0.000 1.051 169 I HN 0.118 nan 8.210 nan 0.000 0.409 170 L N 0.111 121.167 121.223 -0.278 0.000 2.046 170 L HA -0.200 4.151 4.340 0.018 0.000 0.208 170 L C 2.695 179.522 176.870 -0.073 0.000 1.077 170 L CA 1.159 55.941 54.840 -0.097 0.000 0.747 170 L CB -0.622 41.392 42.059 -0.075 0.000 0.896 170 L HN 0.197 nan 8.230 nan 0.000 0.432 171 S N 0.151 115.775 115.700 -0.127 0.000 2.365 171 S HA -0.241 4.240 4.470 0.018 0.000 0.225 171 S C 2.199 176.727 174.600 -0.120 0.000 1.039 171 S CA 1.418 59.547 58.200 -0.119 0.000 1.033 171 S CB -0.360 62.764 63.200 -0.126 0.000 0.887 171 S HN 0.526 nan 8.310 nan 0.000 0.447 172 A N 0.725 123.481 122.820 -0.107 0.000 1.877 172 A HA -0.149 4.181 4.320 0.018 0.000 0.216 172 A C 1.990 179.458 177.584 -0.193 0.000 1.186 172 A CA 1.809 53.818 52.037 -0.047 0.000 0.620 172 A CB -1.074 18.007 19.000 0.136 0.000 0.822 172 A HN 0.583 nan 8.150 nan 0.000 0.443 173 Y N 0.774 120.785 120.300 -0.482 0.000 2.207 173 Y HA -0.225 4.335 4.550 0.017 0.000 0.287 173 Y C 2.218 177.870 175.900 -0.414 0.000 1.156 173 Y CA 2.256 59.861 58.100 -0.825 0.000 1.182 173 Y CB -0.535 37.660 38.460 -0.442 0.000 0.979 173 Y HN 0.471 nan 8.280 nan 0.000 0.521 174 Q N -0.748 118.818 119.800 -0.390 0.000 2.451 174 Q HA 0.162 4.513 4.340 0.018 0.000 0.206 174 Q C 1.374 177.214 176.000 -0.267 0.000 0.947 174 Q CA 0.684 56.257 55.803 -0.384 0.000 0.937 174 Q CB 0.166 28.775 28.738 -0.215 0.000 1.025 174 Q HN 0.697 nan 8.270 nan 0.000 0.511 175 G N 0.997 109.669 108.800 -0.214 0.000 2.148 175 G HA2 -0.221 3.750 3.960 0.018 0.000 0.203 175 G HA3 -0.221 3.750 3.960 0.018 0.000 0.203 175 G C 0.385 175.235 174.900 -0.085 0.000 0.993 175 G CA 0.299 45.321 45.100 -0.129 0.000 0.661 175 G HN 0.346 nan 8.290 nan 0.000 0.518 176 T N -0.356 114.139 114.554 -0.097 0.000 3.444 176 T HA 0.616 4.977 4.350 0.018 0.000 0.265 176 T C -2.029 172.619 174.700 -0.087 0.000 1.537 176 T CA -1.207 60.848 62.100 -0.074 0.000 1.530 176 T CB 2.087 70.917 68.868 -0.064 0.000 0.958 176 T HN 0.258 nan 8.240 nan 0.000 0.684 177 P HA 0.265 nan 4.420 nan 0.000 0.269 177 P C -0.095 177.186 177.300 -0.031 0.000 1.209 177 P CA -0.613 62.409 63.100 -0.131 0.000 0.776 177 P CB 0.822 32.244 31.700 -0.463 0.000 0.876 178 L N 4.610 125.879 121.223 0.078 0.000 2.456 178 L HA 0.207 4.558 4.340 0.018 0.000 0.272 178 L C -1.791 175.274 176.870 0.325 0.000 1.189 178 L CA -1.006 53.930 54.840 0.159 0.000 0.846 178 L CB -1.198 40.923 42.059 0.104 0.000 1.111 178 L HN 0.314 nan 8.230 nan 0.000 0.475 179 P HA 0.132 nan 4.420 nan 0.000 0.265 179 P C -1.096 176.350 177.300 0.244 0.000 1.187 179 P CA -0.035 63.185 63.100 0.200 0.000 0.766 179 P CB 0.585 32.373 31.700 0.147 0.000 0.820 180 A N 2.782 125.599 122.820 -0.006 0.000 2.340 180 A HA 0.443 4.774 4.320 0.018 0.000 0.331 180 A C 0.773 178.275 177.584 -0.137 0.000 1.140 180 A CA -0.484 51.278 52.037 -0.458 0.000 0.801 180 A CB 0.617 19.027 19.000 -0.983 0.000 1.234 180 A HN 0.615 nan 8.150 nan 0.000 0.469 181 N N 1.342 120.001 118.700 -0.068 0.000 2.220 181 N HA 0.072 4.823 4.740 0.018 0.000 0.195 181 N C 0.659 176.196 175.510 0.045 0.000 1.123 181 N CA 0.581 53.655 53.050 0.040 0.000 0.874 181 N CB -0.113 38.436 38.487 0.103 0.000 0.995 181 N HN 0.571 nan 8.380 nan 0.000 0.498 182 I N -0.372 120.213 120.570 0.025 0.000 2.685 182 I HA 0.221 4.402 4.170 0.018 0.000 0.251 182 I C 0.192 176.338 176.117 0.047 0.000 1.102 182 I CA 0.485 61.825 61.300 0.066 0.000 1.442 182 I CB 0.245 38.314 38.000 0.116 0.000 1.194 182 I HN -0.096 nan 8.210 nan 0.000 0.448 183 L N 0.859 122.084 121.223 0.004 0.000 2.431 183 L HA 0.481 4.832 4.340 0.018 0.000 0.266 183 L C -1.369 175.464 176.870 -0.062 0.000 0.978 183 L CA -0.542 54.305 54.840 0.012 0.000 0.822 183 L CB 2.543 44.657 42.059 0.091 0.000 1.310 183 L HN -0.000 nan 8.230 nan 0.000 0.409 184 D N 1.385 121.762 120.400 -0.038 0.000 2.788 184 D HA 0.054 4.705 4.640 0.018 0.000 0.247 184 D C 0.151 176.394 176.300 -0.095 0.000 1.236 184 D CA -0.457 53.506 54.000 -0.061 0.000 0.898 184 D CB 1.835 42.676 40.800 0.069 0.000 1.401 184 D HN 0.646 nan 8.370 nan 0.000 0.549 185 W N 3.257 124.167 121.300 -0.649 0.000 2.364 185 W HA -0.157 4.511 4.660 0.014 0.000 0.281 185 W C 0.944 177.359 176.519 -0.174 0.000 1.219 185 W CA 0.893 57.963 57.345 -0.459 0.000 1.220 185 W CB 0.500 29.551 29.460 -0.681 0.000 1.127 185 W HN 0.585 nan 8.180 nan 0.000 0.556 186 Q N -0.661 119.171 119.800 0.053 0.000 2.403 186 Q HA 0.138 4.489 4.340 0.018 0.000 0.203 186 Q C 0.448 176.455 176.000 0.013 0.000 0.932 186 Q CA 0.481 56.312 55.803 0.048 0.000 0.945 186 Q CB 0.461 29.293 28.738 0.157 0.000 1.045 186 Q HN 0.091 nan 8.270 nan 0.000 0.511 187 A N 0.893 123.720 122.820 0.011 0.000 3.422 187 A HA 0.344 4.675 4.320 0.018 0.000 0.271 187 A C -1.365 176.261 177.584 0.069 0.000 1.104 187 A CA -0.525 51.550 52.037 0.063 0.000 0.899 187 A CB 0.195 19.254 19.000 0.099 0.000 1.309 187 A HN 0.180 nan 8.150 nan 0.000 0.580 188 L N 0.981 122.209 121.223 0.007 0.000 2.295 188 L HA 0.588 4.939 4.340 0.018 0.000 0.285 188 L C -0.291 176.578 176.870 -0.002 0.000 1.035 188 L CA -0.284 54.550 54.840 -0.010 0.000 0.806 188 L CB 1.270 43.274 42.059 -0.092 0.000 1.214 188 L HN 0.449 nan 8.230 nan 0.000 0.426 189 N N 4.262 122.825 118.700 -0.228 0.000 2.462 189 N HA 0.321 5.071 4.740 0.018 0.000 0.242 189 N C -1.512 173.937 175.510 -0.102 0.000 1.010 189 N CA -0.152 52.659 53.050 -0.397 0.000 0.939 189 N CB 0.247 38.240 38.487 -0.824 0.000 1.127 189 N HN 0.510 nan 8.380 nan 0.000 0.509 190 Y N -0.081 120.157 120.300 -0.104 0.000 2.609 190 Y HA 0.702 5.263 4.550 0.019 0.000 0.342 190 Y C -1.005 174.850 175.900 -0.074 0.000 1.058 190 Y CA -1.137 56.925 58.100 -0.064 0.000 1.055 190 Y CB 1.292 39.770 38.460 0.029 0.000 1.292 190 Y HN 0.236 nan 8.280 nan 0.000 0.476 191 E N 2.301 122.523 120.200 0.036 0.000 2.241 191 E HA 0.441 4.802 4.350 0.018 0.000 0.263 191 E C -1.357 175.229 176.600 -0.024 0.000 0.882 191 E CA -0.663 55.707 56.400 -0.050 0.000 0.769 191 E CB 2.690 32.337 29.700 -0.088 0.000 1.185 191 E HN 0.595 nan 8.360 nan 0.000 0.415 192 I N 2.982 123.557 120.570 0.008 0.000 2.441 192 I HA 0.227 4.407 4.170 0.018 0.000 0.287 192 I C -0.073 175.946 176.117 -0.163 0.000 1.049 192 I CA -0.223 61.013 61.300 -0.106 0.000 1.381 192 I CB 0.499 38.482 38.000 -0.027 0.000 1.409 192 I HN 0.244 nan 8.210 nan 0.000 0.523 193 R N 4.055 124.377 120.500 -0.297 0.000 2.480 193 R HA 0.666 5.017 4.340 0.018 0.000 0.306 193 R C 0.206 176.436 176.300 -0.117 0.000 0.958 193 R CA 0.117 56.060 56.100 -0.260 0.000 0.861 193 R CB 1.505 31.496 30.300 -0.516 0.000 1.171 193 R HN 0.868 nan 8.270 nan 0.000 0.445 194 G N 1.642 110.440 108.800 -0.003 0.000 2.539 194 G HA2 -0.339 3.631 3.960 0.018 0.000 0.256 194 G HA3 -0.339 3.631 3.960 0.018 0.000 0.256 194 G C -1.238 173.738 174.900 0.127 0.000 1.233 194 G CA -0.047 45.099 45.100 0.077 0.000 0.936 194 G HN 0.525 nan 8.290 nan 0.000 0.571 195 Y N 1.506 121.805 120.300 -0.000 0.000 2.691 195 Y HA 0.571 5.126 4.550 0.009 0.000 0.338 195 Y C 0.227 176.099 175.900 -0.047 0.000 1.148 195 Y CA -0.982 57.111 58.100 -0.012 0.000 1.430 195 Y CB 0.059 38.525 38.460 0.010 0.000 1.303 195 Y HN 0.571 nan 8.280 nan 0.000 0.499 196 V N 6.995 126.829 119.914 -0.132 0.000 2.686 196 V HA 0.457 4.588 4.120 0.018 0.000 0.306 196 V C -0.583 175.375 176.094 -0.228 0.000 1.065 196 V CA -0.961 61.118 62.300 -0.368 0.000 0.894 196 V CB 2.149 33.678 31.823 -0.490 0.000 1.004 196 V HN 0.331 nan 8.190 nan 0.000 0.424 197 I N 4.880 125.301 120.570 -0.249 0.000 2.509 197 I HA 0.508 4.689 4.170 0.018 0.000 0.293 197 I C -0.211 175.888 176.117 -0.031 0.000 1.020 197 I CA -0.586 60.656 61.300 -0.096 0.000 1.088 197 I CB 2.160 40.097 38.000 -0.104 0.000 1.267 197 I HN 0.487 nan 8.210 nan 0.000 0.430 198 I N 6.211 126.788 120.570 0.012 0.000 2.342 198 I HA 0.258 4.438 4.170 0.018 0.000 0.291 198 I C 0.289 176.398 176.117 -0.014 0.000 1.010 198 I CA -0.297 60.993 61.300 -0.017 0.000 1.308 198 I CB 0.540 38.506 38.000 -0.058 0.000 1.400 198 I HN 0.335 nan 8.210 nan 0.000 0.488 199 K N 6.584 126.982 120.400 -0.004 0.000 2.444 199 K HA 0.566 4.896 4.320 0.018 0.000 0.252 199 K C -2.640 173.965 176.600 0.010 0.000 0.993 199 K CA -2.148 54.149 56.287 0.017 0.000 0.847 199 K CB 1.768 34.298 32.500 0.051 0.000 1.340 199 K HN 0.077 nan 8.250 nan 0.000 0.446 200 P HA 0.023 nan 4.420 nan 0.000 0.267 200 P C -0.437 176.846 177.300 -0.029 0.000 1.200 200 P CA -0.493 62.599 63.100 -0.012 0.000 0.772 200 P CB 0.347 32.043 31.700 -0.007 0.000 0.855 201 L N 4.746 125.904 121.223 -0.108 0.000 2.325 201 L HA 0.140 4.491 4.340 0.018 0.000 0.284 201 L C 0.683 177.385 176.870 -0.280 0.000 1.089 201 L CA 0.265 54.923 54.840 -0.302 0.000 0.836 201 L CB 0.087 41.897 42.059 -0.415 0.000 1.184 201 L HN 0.251 nan 8.230 nan 0.000 0.444 202 V N 3.294 123.082 119.914 -0.210 0.000 3.578 202 V HA 0.157 4.288 4.120 0.018 0.000 0.290 202 V C 0.798 176.912 176.094 0.035 0.000 1.376 202 V CA 0.279 62.558 62.300 -0.035 0.000 1.083 202 V CB -0.358 31.524 31.823 0.098 0.000 0.911 202 V HN 0.930 nan 8.190 nan 0.000 0.433 203 W N -0.956 120.355 121.300 0.018 0.000 3.008 203 W HA 0.710 5.376 4.660 0.010 0.000 0.355 203 W C -0.163 176.311 176.519 -0.075 0.000 1.095 203 W CA -0.253 57.063 57.345 -0.048 0.000 1.738 203 W CB -0.053 29.335 29.460 -0.120 0.000 1.091 203 W HN 0.103 nan 8.180 nan 0.000 0.574 204 V N 0.000 119.781 119.914 -0.222 0.000 2.409 204 V HA 0.000 4.131 4.120 0.018 0.000 0.244 204 V CA 0.000 62.195 62.300 -0.175 0.000 1.235 204 V CB 0.000 31.669 31.823 -0.257 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556