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 3d5o_1_E 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 0.000 175.281 175.328 -0.079 0.000 0.993 1 H CA 0.000 56.006 56.048 -0.071 0.000 1.023 1 H CB 0.000 29.733 29.762 -0.049 0.000 1.292 2 T N 3.834 118.461 114.554 0.121 0.000 3.032 2 T HA 0.116 4.456 4.350 -0.017 0.000 0.312 2 T C -0.771 173.931 174.700 0.003 0.000 1.078 2 T CA -0.814 61.329 62.100 0.071 0.000 1.028 2 T CB 2.209 71.121 68.868 0.073 0.000 1.091 2 T HN 0.451 nan 8.240 nan 0.000 0.457 3 D N 2.970 123.366 120.400 -0.007 0.000 2.347 3 D HA 0.212 4.842 4.640 -0.017 0.000 0.235 3 D C 0.186 176.380 176.300 -0.177 0.000 1.149 3 D CA -0.292 53.667 54.000 -0.068 0.000 0.850 3 D CB 0.780 41.580 40.800 -0.001 0.000 1.061 3 D HN 0.463 nan 8.370 nan 0.000 0.487 4 L N 2.883 123.861 121.223 -0.408 0.000 2.848 4 L HA 0.121 4.450 4.340 -0.017 0.000 0.240 4 L C 0.662 177.379 176.870 -0.255 0.000 1.232 4 L CA -0.272 54.225 54.840 -0.572 0.000 1.031 4 L CB 0.114 41.354 42.059 -1.365 0.000 1.338 4 L HN 0.149 nan 8.230 nan 0.000 0.509 5 S N 0.498 116.176 115.700 -0.037 0.000 2.549 5 S HA 0.231 4.691 4.470 -0.017 0.000 0.286 5 S C 1.332 175.999 174.600 0.110 0.000 1.314 5 S CA 0.475 58.764 58.200 0.147 0.000 1.062 5 S CB 0.943 64.209 63.200 0.109 0.000 0.865 5 S HN 0.690 nan 8.310 nan 0.000 0.498 6 G N 2.072 110.952 108.800 0.133 0.000 2.203 6 G HA2 -0.236 3.714 3.960 -0.017 0.000 0.263 6 G HA3 -0.236 3.714 3.960 -0.017 0.000 0.263 6 G C -0.042 174.873 174.900 0.024 0.000 1.012 6 G CA 0.337 45.459 45.100 0.036 0.000 0.749 6 G HN 0.505 nan 8.290 nan 0.000 0.512 7 K N -0.849 119.610 120.400 0.097 0.000 2.352 7 K HA 0.846 5.155 4.320 -0.017 0.000 0.240 7 K C 0.113 176.801 176.600 0.146 0.000 1.017 7 K CA -0.261 56.058 56.287 0.054 0.000 0.851 7 K CB 2.634 35.112 32.500 -0.038 0.000 1.261 7 K HN 0.834 nan 8.250 nan 0.000 0.451 8 V N -2.102 117.878 119.914 0.111 0.000 3.087 8 V HA 0.589 4.699 4.120 -0.017 0.000 0.306 8 V C -1.170 175.043 176.094 0.199 0.000 1.187 8 V CA -1.096 61.338 62.300 0.223 0.000 0.999 8 V CB 1.658 33.666 31.823 0.308 0.000 1.049 8 V HN 0.480 nan 8.190 nan 0.000 0.431 9 F N 2.297 122.468 119.950 0.368 0.000 2.411 9 F HA 0.709 5.224 4.527 -0.019 0.000 0.350 9 F C 0.296 176.299 175.800 0.338 0.000 1.114 9 F CA -0.692 57.465 58.000 0.261 0.000 1.135 9 F CB 1.734 40.946 39.000 0.353 0.000 1.120 9 F HN 0.591 nan 8.300 nan 0.000 0.495 10 V N 6.452 126.590 119.914 0.373 0.000 2.409 10 V HA 0.468 4.577 4.120 -0.017 0.000 0.291 10 V C -1.035 175.105 176.094 0.077 0.000 1.020 10 V CA -0.625 61.839 62.300 0.273 0.000 0.848 10 V CB 0.753 32.652 31.823 0.126 0.000 0.990 10 V HN 0.540 nan 8.190 nan 0.000 0.430 11 F N 9.447 129.356 119.950 -0.069 0.000 2.384 11 F HA 0.430 4.944 4.527 -0.020 0.000 0.359 11 F C -0.796 174.848 175.800 -0.260 0.000 1.143 11 F CA -1.791 56.109 58.000 -0.167 0.000 1.216 11 F CB 1.275 40.204 39.000 -0.119 0.000 1.512 11 F HN 0.483 nan 8.300 nan 0.000 0.573 12 P HA -0.181 nan 4.420 nan 0.000 0.218 12 P C -0.147 177.100 177.300 -0.088 0.000 1.146 12 P CA 1.461 64.424 63.100 -0.229 0.000 0.813 12 P CB 0.232 31.613 31.700 -0.532 0.000 0.778 13 R N -1.979 118.508 120.500 -0.023 0.000 2.766 13 R HA 0.458 4.787 4.340 -0.017 0.000 0.270 13 R C -0.968 175.350 176.300 0.029 0.000 1.035 13 R CA -1.015 55.100 56.100 0.024 0.000 0.911 13 R CB -0.006 30.359 30.300 0.108 0.000 1.243 13 R HN -0.301 nan 8.270 nan 0.000 0.460 14 E N 0.917 121.128 120.200 0.019 0.000 2.265 14 E HA 0.272 4.612 4.350 -0.017 0.000 0.272 14 E C -0.630 176.008 176.600 0.064 0.000 1.067 14 E CA 0.184 56.600 56.400 0.027 0.000 0.900 14 E CB 0.602 30.312 29.700 0.015 0.000 1.017 14 E HN 0.625 nan 8.360 nan 0.000 0.431 15 S N 1.371 117.123 115.700 0.086 0.000 2.911 15 S HA 0.468 4.928 4.470 -0.017 0.000 0.319 15 S C 0.305 174.979 174.600 0.123 0.000 1.154 15 S CA -0.206 58.057 58.200 0.106 0.000 0.857 15 S CB 1.305 64.582 63.200 0.128 0.000 1.279 15 S HN 0.333 nan 8.310 nan 0.000 0.593 16 V N -2.307 117.697 119.914 0.150 0.000 3.426 16 V HA 0.313 4.422 4.120 -0.017 0.000 0.279 16 V C 1.301 177.579 176.094 0.308 0.000 1.544 16 V CA 0.751 63.169 62.300 0.196 0.000 1.017 16 V CB -0.291 31.623 31.823 0.151 0.000 0.821 16 V HN 1.059 nan 8.190 nan 0.000 0.432 17 T N -3.224 111.492 114.554 0.270 0.000 3.056 17 T HA 0.165 4.505 4.350 -0.017 0.000 0.243 17 T C 0.421 175.326 174.700 0.340 0.000 0.995 17 T CA 0.464 62.784 62.100 0.368 0.000 1.091 17 T CB -0.383 68.629 68.868 0.240 0.000 0.990 17 T HN 0.293 nan 8.240 nan 0.000 0.464 18 D N 4.237 124.746 120.400 0.182 0.000 2.659 18 D HA 0.057 4.686 4.640 -0.017 0.000 0.264 18 D C 0.367 176.731 176.300 0.106 0.000 1.329 18 D CA 0.861 54.906 54.000 0.076 0.000 0.963 18 D CB -0.231 40.617 40.800 0.080 0.000 1.136 18 D HN 0.764 nan 8.370 nan 0.000 0.554 19 H N -1.488 117.538 119.070 -0.073 0.000 2.942 19 H HA 0.681 5.226 4.556 -0.019 0.000 0.316 19 H C -1.476 173.744 175.328 -0.179 0.000 1.323 19 H CA -1.092 54.908 56.048 -0.081 0.000 1.144 19 H CB 1.046 30.652 29.762 -0.261 0.000 1.866 19 H HN 0.000 nan 8.280 nan 0.000 0.545 20 V N 2.094 121.996 119.914 -0.020 0.000 2.623 20 V HA 0.199 4.309 4.120 -0.017 0.000 0.304 20 V C -0.656 175.446 176.094 0.013 0.000 1.054 20 V CA -0.941 61.259 62.300 -0.167 0.000 0.882 20 V CB 1.680 33.233 31.823 -0.450 0.000 1.002 20 V HN 0.692 nan 8.190 nan 0.000 0.424 21 N N 3.919 122.640 118.700 0.035 0.000 2.498 21 N HA 0.682 5.412 4.740 -0.017 0.000 0.287 21 N C -0.997 174.541 175.510 0.047 0.000 1.097 21 N CA -0.372 52.704 53.050 0.042 0.000 0.973 21 N CB 2.062 40.578 38.487 0.049 0.000 1.153 21 N HN 0.386 nan 8.380 nan 0.000 0.472 22 L N 2.163 123.395 121.223 0.016 0.000 2.365 22 L HA 0.511 4.840 4.340 -0.017 0.000 0.273 22 L C -0.379 176.492 176.870 0.001 0.000 1.000 22 L CA -0.572 54.300 54.840 0.054 0.000 0.819 22 L CB 1.467 43.577 42.059 0.086 0.000 1.284 22 L HN 0.355 nan 8.230 nan 0.000 0.418 23 I N 1.685 122.260 120.570 0.008 0.000 2.392 23 I HA 0.566 4.726 4.170 -0.017 0.000 0.295 23 I C 0.339 176.450 176.117 -0.011 0.000 0.985 23 I CA -0.052 61.237 61.300 -0.018 0.000 1.221 23 I CB 1.921 39.905 38.000 -0.026 0.000 1.366 23 I HN 0.696 nan 8.210 nan 0.000 0.467 24 T N 3.534 118.079 114.554 -0.015 0.000 2.885 24 T HA 0.611 4.951 4.350 -0.017 0.000 0.285 24 T C -2.053 172.651 174.700 0.007 0.000 1.019 24 T CA -1.403 60.699 62.100 0.004 0.000 1.010 24 T CB 1.826 70.706 68.868 0.019 0.000 1.022 24 T HN 0.509 nan 8.240 nan 0.000 0.466 25 P HA 0.332 nan 4.420 nan 0.000 0.263 25 P C -0.489 176.834 177.300 0.038 0.000 1.448 25 P CA -0.311 62.801 63.100 0.021 0.000 0.983 25 P CB 0.099 31.808 31.700 0.015 0.000 1.481 26 L N 0.459 121.711 121.223 0.049 0.000 2.272 26 L HA 0.302 4.631 4.340 -0.017 0.000 0.289 26 L C 0.881 177.793 176.870 0.070 0.000 1.032 26 L CA 0.240 55.123 54.840 0.071 0.000 0.810 26 L CB 0.945 43.063 42.059 0.100 0.000 1.205 26 L HN -0.189 nan 8.230 nan 0.000 0.422 27 E N 2.884 123.128 120.200 0.073 0.000 2.536 27 E HA 0.169 4.508 4.350 -0.017 0.000 0.220 27 E C -0.018 176.632 176.600 0.085 0.000 0.876 27 E CA 0.038 56.480 56.400 0.070 0.000 1.190 27 E CB 0.495 30.227 29.700 0.053 0.000 1.191 27 E HN 0.508 nan 8.360 nan 0.000 0.557 28 K N 3.377 123.834 120.400 0.096 0.000 2.248 28 K HA 0.276 4.586 4.320 -0.017 0.000 0.281 28 K C -2.466 174.223 176.600 0.148 0.000 1.054 28 K CA -1.927 54.427 56.287 0.111 0.000 0.903 28 K CB -0.722 31.841 32.500 0.105 0.000 1.077 28 K HN -0.126 nan 8.250 nan 0.000 0.474 29 P HA -0.097 nan 4.420 nan 0.000 0.272 29 P C -0.682 176.755 177.300 0.230 0.000 1.210 29 P CA -0.439 62.801 63.100 0.232 0.000 0.789 29 P CB 0.398 32.281 31.700 0.304 0.000 0.849 30 L N 1.367 122.693 121.223 0.171 0.000 2.317 30 L HA 0.278 4.608 4.340 -0.017 0.000 0.281 30 L C 1.461 178.210 176.870 -0.201 0.000 1.024 30 L CA 0.102 54.986 54.840 0.073 0.000 0.810 30 L CB 1.019 43.158 42.059 0.133 0.000 1.240 30 L HN 0.476 nan 8.230 nan 0.000 0.427 31 Q N 1.704 121.368 119.800 -0.227 0.000 2.471 31 Q HA 0.256 4.585 4.340 -0.017 0.000 0.241 31 Q C -0.389 175.487 176.000 -0.206 0.000 0.886 31 Q CA 0.227 55.742 55.803 -0.481 0.000 0.953 31 Q CB 0.766 29.276 28.738 -0.380 0.000 1.108 31 Q HN 0.677 nan 8.270 nan 0.000 0.575 32 N N -0.376 118.323 118.700 -0.002 0.000 2.405 32 N HA 0.474 5.203 4.740 -0.017 0.000 0.285 32 N C -1.341 174.341 175.510 0.287 0.000 1.262 32 N CA -0.317 52.751 53.050 0.029 0.000 0.773 32 N CB 2.029 40.488 38.487 -0.046 0.000 1.490 32 N HN 0.161 nan 8.380 nan 0.000 0.486 33 F N -1.983 118.043 119.950 0.127 0.000 2.740 33 F HA 0.498 5.014 4.527 -0.018 0.000 0.312 33 F C -1.583 174.306 175.800 0.148 0.000 1.121 33 F CA -0.972 57.123 58.000 0.160 0.000 0.977 33 F CB 0.684 39.778 39.000 0.156 0.000 1.265 33 F HN 0.376 nan 8.300 nan 0.000 0.443 34 T N 2.196 117.025 114.554 0.459 0.000 2.886 34 T HA 0.759 5.099 4.350 -0.017 0.000 0.292 34 T C -1.877 173.160 174.700 0.562 0.000 1.012 34 T CA -0.646 61.647 62.100 0.321 0.000 0.982 34 T CB 1.732 70.650 68.868 0.082 0.000 1.018 34 T HN 1.250 nan 8.240 nan 0.000 0.451 35 L N 2.421 123.891 121.223 0.411 0.000 2.386 35 L HA 0.886 5.216 4.340 -0.017 0.000 0.271 35 L C -1.246 175.788 176.870 0.273 0.000 0.993 35 L CA -0.215 54.822 54.840 0.329 0.000 0.819 35 L CB 1.567 43.698 42.059 0.120 0.000 1.294 35 L HN 1.101 nan 8.230 nan 0.000 0.414 36 c N 3.851 122.662 118.600 0.351 0.000 2.994 36 c HA 0.946 5.505 4.570 -0.017 0.000 0.304 36 c C -0.975 173.297 174.090 0.303 0.000 1.273 36 c CA -0.823 55.615 56.329 0.182 0.000 1.537 36 c CB 1.333 44.037 42.510 0.323 0.000 2.001 36 c HN 0.873 nan 8.230 nan 0.000 0.471 37 F N -1.083 118.811 119.950 -0.093 0.000 2.890 37 F HA 0.618 5.133 4.527 -0.020 0.000 0.326 37 F C -1.420 174.363 175.800 -0.029 0.000 1.143 37 F CA -1.155 56.810 58.000 -0.059 0.000 0.906 37 F CB 0.723 39.672 39.000 -0.084 0.000 1.303 37 F HN 0.428 nan 8.300 nan 0.000 0.447 38 R N 1.447 122.135 120.500 0.314 0.000 2.445 38 R HA 0.897 5.227 4.340 -0.017 0.000 0.308 38 R C -1.057 175.576 176.300 0.555 0.000 0.961 38 R CA -0.977 55.372 56.100 0.415 0.000 0.862 38 R CB 1.954 32.555 30.300 0.503 0.000 1.144 38 R HN 0.984 nan 8.270 nan 0.000 0.447 39 A N 2.369 125.420 122.820 0.385 0.000 2.454 39 A HA 0.613 4.923 4.320 -0.017 0.000 0.302 39 A C -1.888 175.702 177.584 0.010 0.000 1.079 39 A CA -0.535 51.685 52.037 0.306 0.000 0.731 39 A CB 1.691 20.911 19.000 0.367 0.000 1.299 39 A HN 0.625 nan 8.150 nan 0.000 0.413 40 Y N 1.190 121.347 120.300 -0.238 0.000 2.317 40 Y HA 0.637 5.182 4.550 -0.009 0.000 0.325 40 Y C -0.546 175.234 175.900 -0.201 0.000 1.066 40 Y CA -1.054 56.757 58.100 -0.481 0.000 1.203 40 Y CB 1.535 39.224 38.460 -1.286 0.000 1.127 40 Y HN 0.916 nan 8.280 nan 0.000 0.451 41 S N 3.514 119.284 115.700 0.115 0.000 2.546 41 S HA 0.423 4.883 4.470 -0.017 0.000 0.272 41 S C -0.649 173.943 174.600 -0.013 0.000 1.140 41 S CA -0.575 57.560 58.200 -0.109 0.000 0.920 41 S CB 0.969 64.074 63.200 -0.159 0.000 1.083 41 S HN 0.642 nan 8.310 nan 0.000 0.476 42 D N 3.167 123.482 120.400 -0.141 0.000 2.368 42 D HA 0.198 4.828 4.640 -0.017 0.000 0.218 42 D C 0.232 176.620 176.300 0.146 0.000 1.112 42 D CA -0.337 53.601 54.000 -0.104 0.000 0.834 42 D CB -0.131 40.498 40.800 -0.284 0.000 0.953 42 D HN 0.302 nan 8.370 nan 0.000 0.505 43 L N 1.044 122.318 121.223 0.085 0.000 2.455 43 L HA 0.126 4.456 4.340 -0.017 0.000 0.272 43 L C 1.532 178.565 176.870 0.271 0.000 1.174 43 L CA 0.267 55.157 54.840 0.084 0.000 0.869 43 L CB 1.254 43.220 42.059 -0.155 0.000 1.130 43 L HN 0.025 nan 8.230 nan 0.000 0.474 44 S N 3.371 119.191 115.700 0.200 0.000 2.503 44 S HA 0.148 4.607 4.470 -0.017 0.000 0.215 44 S C 0.841 175.435 174.600 -0.010 0.000 1.003 44 S CA -0.243 57.986 58.200 0.049 0.000 0.910 44 S CB 0.066 63.321 63.200 0.092 0.000 0.790 44 S HN 0.704 nan 8.310 nan 0.000 0.514 45 R N 0.713 121.251 120.500 0.063 0.000 2.546 45 R HA 0.736 5.065 4.340 -0.017 0.000 0.266 45 R C 0.110 176.456 176.300 0.077 0.000 1.086 45 R CA -0.278 55.852 56.100 0.050 0.000 1.160 45 R CB 0.326 30.666 30.300 0.068 0.000 1.138 45 R HN 0.083 nan 8.270 nan 0.000 0.567 46 A N 1.137 123.956 122.820 -0.001 0.000 2.445 46 A HA 0.365 4.674 4.320 -0.017 0.000 0.242 46 A C -0.852 176.701 177.584 -0.051 0.000 1.075 46 A CA -0.231 51.707 52.037 -0.165 0.000 0.777 46 A CB -0.195 18.735 19.000 -0.117 0.000 1.013 46 A HN 0.758 nan 8.150 nan 0.000 0.493 47 Y N -0.474 119.635 120.300 -0.318 0.000 2.638 47 Y HA 0.697 5.239 4.550 -0.014 0.000 0.335 47 Y C -0.182 175.617 175.900 -0.168 0.000 1.155 47 Y CA -0.745 57.287 58.100 -0.113 0.000 1.046 47 Y CB 0.731 39.213 38.460 0.036 0.000 1.303 47 Y HN 0.658 nan 8.280 nan 0.000 0.460 48 S N 0.944 116.815 115.700 0.285 0.000 2.554 48 S HA 0.537 4.997 4.470 -0.017 0.000 0.278 48 S C -0.298 174.417 174.600 0.192 0.000 1.242 48 S CA -0.588 57.772 58.200 0.266 0.000 1.051 48 S CB 0.704 64.053 63.200 0.249 0.000 0.986 48 S HN 0.822 nan 8.310 nan 0.000 0.502 49 L N 2.716 124.014 121.223 0.126 0.000 2.717 49 L HA 0.548 4.877 4.340 -0.017 0.000 0.239 49 L C -0.594 176.267 176.870 -0.016 0.000 1.086 49 L CA 0.062 54.877 54.840 -0.042 0.000 0.897 49 L CB 0.453 42.590 42.059 0.131 0.000 1.214 49 L HN 0.661 nan 8.230 nan 0.000 0.508 50 F N -0.506 119.400 119.950 -0.073 0.000 2.623 50 F HA 0.384 4.900 4.527 -0.019 0.000 0.323 50 F C -0.946 174.864 175.800 0.016 0.000 1.158 50 F CA -0.565 57.395 58.000 -0.067 0.000 1.030 50 F CB 1.802 40.785 39.000 -0.028 0.000 1.280 50 F HN -0.406 nan 8.300 nan 0.000 0.474 51 S N 5.475 120.980 115.700 -0.325 0.000 2.669 51 S HA 0.369 4.829 4.470 -0.017 0.000 0.315 51 S C -1.856 172.572 174.600 -0.287 0.000 1.106 51 S CA -0.402 57.684 58.200 -0.189 0.000 1.107 51 S CB 0.647 63.755 63.200 -0.153 0.000 0.990 51 S HN 0.482 nan 8.310 nan 0.000 0.471 52 Y N 5.598 125.743 120.300 -0.257 0.000 2.328 52 Y HA 0.642 5.181 4.550 -0.018 0.000 0.336 52 Y C -0.587 175.262 175.900 -0.085 0.000 0.960 52 Y CA -0.975 57.000 58.100 -0.208 0.000 1.134 52 Y CB 0.635 39.052 38.460 -0.072 0.000 1.166 52 Y HN 0.728 nan 8.280 nan 0.000 0.464 53 N N 2.321 120.988 118.700 -0.055 0.000 2.927 53 N HA 0.621 5.350 4.740 -0.017 0.000 0.248 53 N C -1.533 173.984 175.510 0.011 0.000 1.443 53 N CA -0.685 52.407 53.050 0.070 0.000 0.870 53 N CB 1.863 40.384 38.487 0.057 0.000 1.444 53 N HN 0.474 nan 8.380 nan 0.000 0.519 54 T N -2.077 112.608 114.554 0.218 0.000 2.778 54 T HA 0.317 4.656 4.350 -0.017 0.000 0.293 54 T C 0.788 175.771 174.700 0.472 0.000 1.144 54 T CA -0.541 61.830 62.100 0.452 0.000 1.010 54 T CB 1.253 70.283 68.868 0.270 0.000 1.325 54 T HN 0.346 nan 8.240 nan 0.000 0.515 55 Q N 1.082 120.911 119.800 0.049 0.000 1.967 55 Q HA 0.093 4.423 4.340 -0.017 0.000 0.210 55 Q C 1.430 177.419 176.000 -0.018 0.000 1.005 55 Q CA 1.893 57.550 55.803 -0.243 0.000 0.862 55 Q CB -0.959 27.514 28.738 -0.443 0.000 0.939 55 Q HN 0.881 nan 8.270 nan 0.000 0.417 56 G N 0.293 109.095 108.800 0.004 0.000 2.372 56 G HA2 0.341 4.291 3.960 -0.017 0.000 0.286 56 G HA3 0.341 4.291 3.960 -0.017 0.000 0.286 56 G C -0.909 174.047 174.900 0.093 0.000 1.153 56 G CA -0.477 44.648 45.100 0.041 0.000 0.985 56 G HN 0.300 nan 8.290 nan 0.000 0.429 57 R N 1.488 122.037 120.500 0.081 0.000 2.448 57 R HA -0.156 4.173 4.340 -0.017 0.000 0.336 57 R C -0.808 175.561 176.300 0.115 0.000 1.038 57 R CA 0.662 56.815 56.100 0.089 0.000 0.804 57 R CB -0.854 29.519 30.300 0.122 0.000 2.350 57 R HN 0.927 nan 8.270 nan 0.000 0.484 58 D N 1.373 121.831 120.400 0.097 0.000 2.845 58 D HA 0.179 4.809 4.640 -0.017 0.000 0.235 58 D C 0.043 176.382 176.300 0.064 0.000 1.158 58 D CA -0.417 53.650 54.000 0.111 0.000 0.990 58 D CB -0.027 40.844 40.800 0.118 0.000 1.094 58 D HN 0.630 nan 8.370 nan 0.000 0.486 59 N N -1.033 117.715 118.700 0.081 0.000 2.628 59 N HA -0.027 4.702 4.740 -0.017 0.000 0.235 59 N C 0.345 175.914 175.510 0.098 0.000 1.390 59 N CA -0.376 52.705 53.050 0.051 0.000 1.380 59 N CB -0.230 38.247 38.487 -0.016 0.000 1.444 59 N HN -0.042 nan 8.380 nan 0.000 0.573 60 E N 0.908 121.211 120.200 0.171 0.000 2.085 60 E HA 0.117 4.456 4.350 -0.017 0.000 0.194 60 E C -0.291 176.348 176.600 0.065 0.000 0.994 60 E CA 1.351 57.862 56.400 0.184 0.000 0.801 60 E CB 0.238 30.118 29.700 0.301 0.000 0.743 60 E HN 0.585 nan 8.360 nan 0.000 0.453 61 L N 0.269 121.543 121.223 0.085 0.000 2.410 61 L HA 0.473 4.803 4.340 -0.017 0.000 0.270 61 L C -1.427 175.561 176.870 0.196 0.000 0.983 61 L CA -1.016 53.841 54.840 0.028 0.000 0.822 61 L CB 2.167 44.080 42.059 -0.243 0.000 1.285 61 L HN -0.007 nan 8.230 nan 0.000 0.409 62 L N 4.270 125.639 121.223 0.244 0.000 2.617 62 L HA 0.408 4.738 4.340 -0.017 0.000 0.259 62 L C -1.046 176.059 176.870 0.392 0.000 0.995 62 L CA -0.120 54.885 54.840 0.275 0.000 0.899 62 L CB 1.742 43.860 42.059 0.097 0.000 1.181 62 L HN 0.237 nan 8.230 nan 0.000 0.437 63 V N 4.837 125.014 119.914 0.438 0.000 2.455 63 V HA 0.267 4.376 4.120 -0.017 0.000 0.273 63 V C -0.700 175.671 176.094 0.461 0.000 1.045 63 V CA -0.078 62.505 62.300 0.472 0.000 0.976 63 V CB 0.712 32.811 31.823 0.460 0.000 0.993 63 V HN 0.657 nan 8.190 nan 0.000 0.475 64 Y N 4.747 125.228 120.300 0.301 0.000 2.421 64 Y HA 0.540 5.081 4.550 -0.014 0.000 0.339 64 Y C -0.224 175.711 175.900 0.059 0.000 0.996 64 Y CA -1.245 56.947 58.100 0.154 0.000 1.046 64 Y CB 1.682 40.244 38.460 0.170 0.000 1.226 64 Y HN 0.621 nan 8.280 nan 0.000 0.445 65 K N 4.775 124.761 120.400 -0.690 0.000 2.211 65 K HA 0.286 4.595 4.320 -0.017 0.000 0.275 65 K C 0.052 176.077 176.600 -0.958 0.000 1.024 65 K CA -0.106 55.711 56.287 -0.783 0.000 0.887 65 K CB 0.987 32.848 32.500 -1.066 0.000 1.084 65 K HN 0.874 nan 8.250 nan 0.000 0.463 66 E N 3.530 123.397 120.200 -0.555 0.000 2.094 66 E HA 0.019 4.358 4.350 -0.017 0.000 0.193 66 E C 1.147 177.574 176.600 -0.288 0.000 0.950 66 E CA 0.615 56.823 56.400 -0.319 0.000 0.842 66 E CB 0.343 30.003 29.700 -0.067 0.000 0.816 66 E HN 0.536 nan 8.360 nan 0.000 0.465 67 R N -0.223 120.091 120.500 -0.311 0.000 2.006 67 R HA 0.365 4.695 4.340 -0.017 0.000 0.181 67 R C -0.264 175.825 176.300 -0.352 0.000 1.617 67 R CA 0.137 56.075 56.100 -0.270 0.000 1.276 67 R CB 1.102 31.277 30.300 -0.208 0.000 1.107 67 R HN -0.125 nan 8.270 nan 0.000 0.474 68 V N -0.366 119.315 119.914 -0.388 0.000 2.850 68 V HA 0.253 4.363 4.120 -0.017 0.000 0.244 68 V C -0.591 175.302 176.094 -0.335 0.000 1.817 68 V CA 0.114 62.169 62.300 -0.409 0.000 0.827 68 V CB 1.208 32.742 31.823 -0.482 0.000 1.252 68 V HN 0.800 nan 8.190 nan 0.000 0.503 69 G N 4.198 112.774 108.800 -0.373 0.000 2.141 69 G HA2 -0.163 3.786 3.960 -0.017 0.000 0.242 69 G HA3 -0.163 3.786 3.960 -0.017 0.000 0.242 69 G C -0.185 174.520 174.900 -0.324 0.000 0.982 69 G CA 0.482 45.433 45.100 -0.248 0.000 0.662 69 G HN 0.750 nan 8.290 nan 0.000 0.527 70 E N -0.468 119.392 120.200 -0.566 0.000 2.302 70 E HA 0.522 4.862 4.350 -0.017 0.000 0.263 70 E C -1.258 174.907 176.600 -0.726 0.000 0.897 70 E CA -0.646 55.467 56.400 -0.478 0.000 0.809 70 E CB 1.274 30.795 29.700 -0.298 0.000 1.270 70 E HN 0.259 nan 8.360 nan 0.000 0.410 71 Y N 0.617 120.726 120.300 -0.319 0.000 2.446 71 Y HA 0.473 5.012 4.550 -0.017 0.000 0.338 71 Y C 0.241 176.025 175.900 -0.192 0.000 1.055 71 Y CA -0.732 57.112 58.100 -0.426 0.000 1.101 71 Y CB 2.209 40.059 38.460 -1.017 0.000 1.221 71 Y HN 0.341 nan 8.280 nan 0.000 0.460 72 S N 2.462 118.301 115.700 0.232 0.000 2.614 72 S HA 0.592 5.052 4.470 -0.017 0.000 0.275 72 S C -1.751 173.143 174.600 0.491 0.000 1.161 72 S CA -0.800 57.603 58.200 0.339 0.000 0.969 72 S CB 1.345 64.679 63.200 0.224 0.000 1.059 72 S HN 0.596 nan 8.310 nan 0.000 0.482 73 L N 3.359 124.830 121.223 0.413 0.000 2.295 73 L HA 0.685 5.015 4.340 -0.017 0.000 0.285 73 L C -1.824 175.098 176.870 0.087 0.000 1.035 73 L CA -0.378 54.632 54.840 0.283 0.000 0.806 73 L CB 0.511 42.601 42.059 0.051 0.000 1.214 73 L HN 0.786 nan 8.230 nan 0.000 0.426 74 Y N 5.936 126.285 120.300 0.082 0.000 2.331 74 Y HA 0.594 5.133 4.550 -0.018 0.000 0.338 74 Y C 0.011 175.877 175.900 -0.056 0.000 0.992 74 Y CA -0.582 57.524 58.100 0.010 0.000 1.121 74 Y CB 1.434 39.899 38.460 0.009 0.000 1.184 74 Y HN 0.549 nan 8.280 nan 0.000 0.469 75 I N -0.228 120.332 120.570 -0.018 0.000 2.468 75 I HA 0.745 4.905 4.170 -0.017 0.000 0.285 75 I C 0.506 176.509 176.117 -0.190 0.000 1.039 75 I CA -1.131 60.079 61.300 -0.149 0.000 1.074 75 I CB 1.803 39.537 38.000 -0.443 0.000 1.228 75 I HN 0.736 nan 8.210 nan 0.000 0.436 76 G N 4.014 112.747 108.800 -0.111 0.000 2.359 76 G HA2 -0.038 3.912 3.960 -0.017 0.000 0.298 76 G HA3 -0.038 3.912 3.960 -0.017 0.000 0.298 76 G C 0.903 175.624 174.900 -0.300 0.000 1.030 76 G CA 1.173 46.130 45.100 -0.239 0.000 1.149 76 G HN 2.083 nan 8.290 nan 0.000 0.512 77 R N -1.891 118.534 120.500 -0.124 0.000 3.943 77 R HA -0.296 4.033 4.340 -0.017 0.000 0.459 77 R C 0.779 177.008 176.300 -0.119 0.000 0.939 77 R CA 2.656 58.673 56.100 -0.139 0.000 1.515 77 R CB -2.599 nan 30.300 nan 0.000 2.164 77 R HN 1.661 nan 8.270 nan 0.000 0.516 78 H N 0.624 119.680 119.070 -0.024 0.000 2.469 78 H HA 0.600 5.145 4.556 -0.018 0.000 0.342 78 H C 0.244 175.440 175.328 -0.220 0.000 1.115 78 H CA -0.338 55.654 56.048 -0.094 0.000 1.204 78 H CB 1.802 31.492 29.762 -0.119 0.000 1.492 78 H HN 0.774 nan 8.280 nan 0.000 0.499 79 K N 0.419 120.676 120.400 -0.239 0.000 2.185 79 K HA 0.755 5.065 4.320 -0.017 0.000 0.240 79 K C -1.042 175.398 176.600 -0.267 0.000 0.983 79 K CA -0.907 55.040 56.287 -0.566 0.000 0.873 79 K CB 1.750 33.548 32.500 -1.171 0.000 1.118 79 K HN 0.210 nan 8.250 nan 0.000 0.441 80 V N 0.687 120.472 119.914 -0.214 0.000 2.851 80 V HA 0.488 4.598 4.120 -0.017 0.000 0.307 80 V C -1.418 174.688 176.094 0.021 0.000 1.129 80 V CA -0.375 61.888 62.300 -0.062 0.000 0.932 80 V CB 2.679 34.494 31.823 -0.013 0.000 1.024 80 V HN 1.019 nan 8.190 nan 0.000 0.426 81 T N 3.252 117.831 114.554 0.041 0.000 2.912 81 T HA 0.748 5.088 4.350 -0.017 0.000 0.299 81 T C -0.808 173.932 174.700 0.066 0.000 1.052 81 T CA -0.620 61.525 62.100 0.075 0.000 0.996 81 T CB 1.819 70.698 68.868 0.020 0.000 1.070 81 T HN 0.884 nan 8.240 nan 0.000 0.465 82 S N 1.790 117.527 115.700 0.061 0.000 2.546 82 S HA 0.741 5.201 4.470 -0.017 0.000 0.274 82 S C -1.108 173.467 174.600 -0.042 0.000 1.121 82 S CA -1.240 56.974 58.200 0.024 0.000 0.887 82 S CB 1.928 65.182 63.200 0.090 0.000 1.094 82 S HN 0.564 nan 8.310 nan 0.000 0.474 83 K N 0.808 121.179 120.400 -0.050 0.000 2.210 83 K HA 0.882 5.192 4.320 -0.017 0.000 0.236 83 K C -0.796 175.774 176.600 -0.049 0.000 1.016 83 K CA -0.955 55.289 56.287 -0.072 0.000 0.913 83 K CB 1.287 33.742 32.500 -0.075 0.000 1.141 83 K HN 0.634 nan 8.250 nan 0.000 0.462 84 V N -0.118 119.766 119.914 -0.049 0.000 3.098 84 V HA 0.332 4.441 4.120 -0.017 0.000 0.294 84 V C -0.558 175.519 176.094 -0.029 0.000 1.351 84 V CA -1.013 61.271 62.300 -0.027 0.000 0.999 84 V CB 1.825 33.660 31.823 0.021 0.000 1.104 84 V HN 0.642 nan 8.190 nan 0.000 0.438 85 I N 3.350 123.907 120.570 -0.022 0.000 2.337 85 I HA 0.538 4.697 4.170 -0.017 0.000 0.291 85 I C 0.177 176.298 176.117 0.006 0.000 1.046 85 I CA 0.296 61.588 61.300 -0.014 0.000 1.324 85 I CB 0.742 38.734 38.000 -0.013 0.000 1.409 85 I HN 0.965 nan 8.210 nan 0.000 0.494 86 E N 6.714 126.925 120.200 0.018 0.000 2.390 86 E HA 0.473 4.813 4.350 -0.017 0.000 0.277 86 E C -1.551 175.093 176.600 0.073 0.000 0.939 86 E CA -1.261 55.169 56.400 0.050 0.000 0.769 86 E CB 1.722 31.467 29.700 0.075 0.000 1.251 86 E HN 0.451 nan 8.360 nan 0.000 0.450 87 K N 1.583 122.038 120.400 0.093 0.000 2.144 87 K HA 0.502 4.811 4.320 -0.017 0.000 0.270 87 K C -1.123 175.605 176.600 0.213 0.000 1.005 87 K CA -0.669 55.691 56.287 0.121 0.000 0.932 87 K CB 1.001 33.549 32.500 0.081 0.000 1.021 87 K HN 0.461 nan 8.250 nan 0.000 0.462 88 F N 2.969 122.935 119.950 0.026 0.000 2.539 88 F HA 0.412 4.927 4.527 -0.020 0.000 0.318 88 F C -2.438 173.384 175.800 0.038 0.000 1.135 88 F CA -2.189 55.833 58.000 0.036 0.000 0.915 88 F CB 1.333 40.346 39.000 0.022 0.000 1.176 88 F HN 0.582 nan 8.300 nan 0.000 0.440 89 P HA 0.846 nan 4.420 nan 0.000 0.285 89 P C -1.925 175.375 177.300 -0.000 0.000 1.269 89 P CA -0.559 62.304 63.100 -0.395 0.000 0.844 89 P CB 2.033 33.380 31.700 -0.588 0.000 1.094 90 A N 1.565 124.454 122.820 0.116 0.000 2.583 90 A HA 0.605 4.914 4.320 -0.017 0.000 0.292 90 A C -3.142 174.335 177.584 -0.180 0.000 1.045 90 A CA -1.086 50.940 52.037 -0.019 0.000 0.672 90 A CB 0.504 19.512 19.000 0.013 0.000 1.283 90 A HN 0.346 nan 8.150 nan 0.000 0.419 91 P HA 0.481 nan 4.420 nan 0.000 0.272 91 P C -0.889 176.366 177.300 -0.075 0.000 1.223 91 P CA -0.223 62.569 63.100 -0.514 0.000 0.784 91 P CB 1.142 32.585 31.700 -0.429 0.000 0.923 92 V N 1.491 121.426 119.914 0.036 0.000 2.969 92 V HA 0.369 4.479 4.120 -0.017 0.000 0.304 92 V C -1.634 174.551 176.094 0.152 0.000 1.192 92 V CA -0.646 61.721 62.300 0.112 0.000 0.962 92 V CB 1.934 33.813 31.823 0.093 0.000 1.045 92 V HN 0.609 nan 8.190 nan 0.000 0.428 93 H N 5.699 124.815 119.070 0.077 0.000 2.488 93 H HA 0.746 5.291 4.556 -0.018 0.000 0.322 93 H C -0.746 174.497 175.328 -0.142 0.000 1.078 93 H CA -0.243 55.836 56.048 0.052 0.000 1.260 93 H CB 1.194 31.137 29.762 0.303 0.000 1.425 93 H HN 0.663 nan 8.280 nan 0.000 0.471 94 I N 4.931 125.002 120.570 -0.832 0.000 2.569 94 I HA 0.365 4.524 4.170 -0.017 0.000 0.296 94 I C -0.747 174.947 176.117 -0.705 0.000 1.028 94 I CA -0.742 60.106 61.300 -0.753 0.000 1.082 94 I CB 1.769 39.225 38.000 -0.907 0.000 1.264 94 I HN 0.570 nan 8.210 nan 0.000 0.429 95 c N 4.660 123.116 118.600 -0.241 0.000 2.880 95 c HA 0.718 5.278 4.570 -0.017 0.000 0.320 95 c C -0.539 173.596 174.090 0.075 0.000 1.176 95 c CA -0.647 55.642 56.329 -0.066 0.000 1.390 95 c CB 1.845 44.344 42.510 -0.018 0.000 1.846 95 c HN 0.491 nan 8.230 nan 0.000 0.478 96 V N 2.231 122.145 119.914 0.001 0.000 2.760 96 V HA 0.879 4.988 4.120 -0.017 0.000 0.309 96 V C -0.184 175.842 176.094 -0.114 0.000 1.077 96 V CA -0.348 61.842 62.300 -0.184 0.000 0.910 96 V CB 1.767 33.350 31.823 -0.400 0.000 1.008 96 V HN 1.000 nan 8.190 nan 0.000 0.424 97 S N 2.059 117.648 115.700 -0.185 0.000 2.634 97 S HA 0.931 5.390 4.470 -0.017 0.000 0.296 97 S C -1.463 172.942 174.600 -0.325 0.000 1.104 97 S CA -0.680 57.359 58.200 -0.269 0.000 0.920 97 S CB 2.667 65.787 63.200 -0.133 0.000 1.111 97 S HN 1.254 nan 8.310 nan 0.000 0.493 98 W N 1.078 121.945 121.300 -0.722 0.000 3.464 98 W HA 0.491 5.141 4.660 -0.017 0.000 0.292 98 W C -2.328 173.952 176.519 -0.399 0.000 1.262 98 W CA -0.451 56.553 57.345 -0.568 0.000 1.202 98 W CB 0.987 30.020 29.460 -0.712 0.000 1.334 98 W HN 1.002 nan 8.180 nan 0.000 0.561 99 E N 2.456 121.943 120.200 -1.187 0.000 2.263 99 E HA 0.385 4.725 4.350 -0.017 0.000 0.268 99 E C -0.059 175.645 176.600 -1.494 0.000 0.884 99 E CA -0.580 55.176 56.400 -1.074 0.000 0.766 99 E CB 2.044 31.420 29.700 -0.540 0.000 1.196 99 E HN 0.240 nan 8.360 nan 0.000 0.416 100 S N 2.841 117.741 115.700 -1.334 0.000 2.419 100 S HA -0.185 4.274 4.470 -0.017 0.000 0.235 100 S C 1.246 175.629 174.600 -0.361 0.000 1.019 100 S CA 2.023 59.737 58.200 -0.809 0.000 0.982 100 S CB -0.313 62.616 63.200 -0.451 0.000 0.789 100 S HN 0.563 nan 8.310 nan 0.000 0.490 101 S N 1.510 117.011 115.700 -0.332 0.000 2.361 101 S HA -0.072 4.387 4.470 -0.017 0.000 0.214 101 S C 2.166 176.672 174.600 -0.156 0.000 1.034 101 S CA 1.628 59.724 58.200 -0.173 0.000 1.025 101 S CB -0.954 62.153 63.200 -0.155 0.000 0.996 101 S HN 0.635 nan 8.310 nan 0.000 0.422 102 S N 0.397 115.974 115.700 -0.205 0.000 2.406 102 S HA 0.245 4.704 4.470 -0.017 0.000 0.228 102 S C 1.747 176.266 174.600 -0.134 0.000 1.020 102 S CA 0.784 58.895 58.200 -0.147 0.000 0.965 102 S CB -0.650 62.460 63.200 -0.150 0.000 0.798 102 S HN 0.935 nan 8.310 nan 0.000 0.488 103 G N 1.839 110.485 108.800 -0.258 0.000 2.143 103 G HA2 -0.269 3.681 3.960 -0.017 0.000 0.248 103 G HA3 -0.269 3.681 3.960 -0.017 0.000 0.248 103 G C 0.115 175.029 174.900 0.022 0.000 0.991 103 G CA 0.353 45.400 45.100 -0.090 0.000 0.689 103 G HN 0.707 nan 8.290 nan 0.000 0.522 104 I N -1.476 119.023 120.570 -0.119 0.000 2.365 104 I HA 0.813 4.973 4.170 -0.017 0.000 0.291 104 I C 0.397 176.541 176.117 0.045 0.000 1.004 104 I CA -0.611 60.679 61.300 -0.018 0.000 1.311 104 I CB 1.692 39.658 38.000 -0.057 0.000 1.401 104 I HN 0.344 nan 8.210 nan 0.000 0.491 105 A N 5.258 128.148 122.820 0.118 0.000 2.312 105 A HA 0.706 5.016 4.320 -0.017 0.000 0.328 105 A C -0.367 177.198 177.584 -0.031 0.000 1.158 105 A CA -0.498 51.583 52.037 0.073 0.000 0.821 105 A CB 1.156 20.177 19.000 0.035 0.000 1.170 105 A HN 0.797 nan 8.150 nan 0.000 0.490 106 E N 1.192 121.338 120.200 -0.090 0.000 2.263 106 E HA 0.408 4.747 4.350 -0.017 0.000 0.268 106 E C -1.946 174.629 176.600 -0.042 0.000 0.884 106 E CA -0.103 56.276 56.400 -0.035 0.000 0.766 106 E CB 1.566 31.320 29.700 0.090 0.000 1.196 106 E HN 0.563 nan 8.360 nan 0.000 0.416 107 F N 2.001 121.917 119.950 -0.056 0.000 2.421 107 F HA 0.400 4.918 4.527 -0.015 0.000 0.337 107 F C -0.345 175.336 175.800 -0.198 0.000 1.105 107 F CA -0.673 57.290 58.000 -0.061 0.000 1.049 107 F CB 1.128 40.072 39.000 -0.094 0.000 1.139 107 F HN 0.310 nan 8.300 nan 0.000 0.479 108 W N 6.118 127.470 121.300 0.086 0.000 2.463 108 W HA 0.523 5.172 4.660 -0.019 0.000 0.316 108 W C -1.439 175.002 176.519 -0.130 0.000 1.004 108 W CA -0.545 56.776 57.345 -0.041 0.000 1.309 108 W CB 1.035 30.460 29.460 -0.059 0.000 1.288 108 W HN 0.087 nan 8.180 nan 0.000 0.423 109 I N 5.253 125.810 120.570 -0.022 0.000 2.312 109 I HA 0.213 4.372 4.170 -0.017 0.000 0.290 109 I C 0.136 176.191 176.117 -0.104 0.000 1.008 109 I CA -0.768 60.466 61.300 -0.109 0.000 1.226 109 I CB 0.588 38.502 38.000 -0.144 0.000 1.371 109 I HN 0.376 nan 8.210 nan 0.000 0.468 110 N N 5.641 124.263 118.700 -0.130 0.000 2.696 110 N HA -0.201 4.528 4.740 -0.017 0.000 0.256 110 N C 1.096 176.115 175.510 -0.818 0.000 1.031 110 N CA 1.096 53.894 53.050 -0.420 0.000 0.730 110 N CB -1.036 37.390 38.487 -0.101 0.000 0.894 110 N HN 1.133 nan 8.380 nan 0.000 0.544 111 G N -1.736 106.601 108.800 -0.772 0.000 2.175 111 G HA2 -0.350 3.600 3.960 -0.017 0.000 0.265 111 G HA3 -0.350 3.600 3.960 -0.017 0.000 0.265 111 G C 0.183 175.123 174.900 0.066 0.000 0.979 111 G CA 1.056 45.927 45.100 -0.382 0.000 0.663 111 G HN 0.577 nan 8.290 nan 0.000 0.533 112 T N 3.268 117.827 114.554 0.007 0.000 2.771 112 T HA 0.571 4.911 4.350 -0.017 0.000 0.281 112 T C -2.296 172.230 174.700 -0.289 0.000 0.982 112 T CA -0.922 61.138 62.100 -0.067 0.000 0.978 112 T CB 2.791 71.598 68.868 -0.100 0.000 0.930 112 T HN 0.160 nan 8.240 nan 0.000 0.447 113 P HA 0.294 nan 4.420 nan 0.000 0.281 113 P C -0.755 176.183 177.300 -0.603 0.000 1.252 113 P CA -0.401 61.960 63.100 -1.232 0.000 0.778 113 P CB 0.859 31.720 31.700 -1.399 0.000 0.895 114 L N 3.076 123.999 121.223 -0.499 0.000 2.344 114 L HA 0.343 4.673 4.340 -0.017 0.000 0.272 114 L C 0.607 177.361 176.870 -0.195 0.000 1.035 114 L CA -1.569 53.128 54.840 -0.238 0.000 0.807 114 L CB 1.434 43.430 42.059 -0.105 0.000 1.237 114 L HN 0.118 nan 8.230 nan 0.000 0.442 115 V N 2.450 122.291 119.914 -0.121 0.000 2.583 115 V HA -0.132 3.977 4.120 -0.017 0.000 0.302 115 V C 0.690 176.749 176.094 -0.057 0.000 1.033 115 V CA 0.227 62.475 62.300 -0.088 0.000 1.194 115 V CB -0.769 31.020 31.823 -0.056 0.000 0.879 115 V HN 0.670 nan 8.190 nan 0.000 0.482 116 K N 5.489 125.849 120.400 -0.067 0.000 2.414 116 K HA 0.319 4.628 4.320 -0.017 0.000 0.272 116 K C -0.141 176.452 176.600 -0.012 0.000 0.993 116 K CA -0.047 56.216 56.287 -0.039 0.000 0.964 116 K CB 0.620 33.094 32.500 -0.042 0.000 0.925 116 K HN 0.569 nan 8.250 nan 0.000 0.487 117 K N 0.230 120.635 120.400 0.009 0.000 2.480 117 K HA 0.482 4.791 4.320 -0.017 0.000 0.258 117 K C -0.659 175.960 176.600 0.031 0.000 0.990 117 K CA -0.982 55.315 56.287 0.017 0.000 0.857 117 K CB 2.379 34.897 32.500 0.030 0.000 1.384 117 K HN 0.787 nan 8.250 nan 0.000 0.446 118 G N 1.632 110.451 108.800 0.032 0.000 2.643 118 G HA2 0.676 4.626 3.960 -0.017 0.000 0.305 118 G HA3 0.676 4.626 3.960 -0.017 0.000 0.305 118 G C -1.125 173.819 174.900 0.074 0.000 1.387 118 G CA -0.627 44.509 45.100 0.060 0.000 0.982 118 G HN 0.512 nan 8.290 nan 0.000 0.501 119 L N -0.731 120.584 121.223 0.155 0.000 2.465 119 L HA 0.784 5.114 4.340 -0.017 0.000 0.257 119 L C 0.197 177.230 176.870 0.272 0.000 0.988 119 L CA -1.431 53.492 54.840 0.137 0.000 0.827 119 L CB 1.879 43.971 42.059 0.055 0.000 1.397 119 L HN 0.632 nan 8.230 nan 0.000 0.410 120 R N 1.284 121.898 120.500 0.191 0.000 3.158 120 R HA -0.203 4.126 4.340 -0.017 0.000 0.244 120 R C -0.177 176.369 176.300 0.411 0.000 0.900 120 R CA 0.872 57.126 56.100 0.258 0.000 0.618 120 R CB -0.955 29.430 30.300 0.141 0.000 1.061 120 R HN 0.821 nan 8.270 nan 0.000 0.471 121 Q N -0.050 119.904 119.800 0.256 0.000 2.311 121 Q HA 0.227 4.556 4.340 -0.017 0.000 0.272 121 Q C 1.315 177.450 176.000 0.225 0.000 1.012 121 Q CA 1.129 57.042 55.803 0.183 0.000 0.891 121 Q CB 0.788 29.579 28.738 0.088 0.000 1.201 121 Q HN 0.533 nan 8.270 nan 0.000 0.391 122 G N 2.935 111.871 108.800 0.226 0.000 2.258 122 G HA2 -0.357 3.592 3.960 -0.017 0.000 0.233 122 G HA3 -0.357 3.592 3.960 -0.017 0.000 0.233 122 G C -0.280 174.907 174.900 0.477 0.000 1.006 122 G CA 0.168 45.441 45.100 0.288 0.000 0.620 122 G HN 0.726 nan 8.290 nan 0.000 0.511 123 Y N 0.808 121.345 120.300 0.394 0.000 2.426 123 Y HA 0.545 5.085 4.550 -0.017 0.000 0.344 123 Y C -0.082 176.196 175.900 0.629 0.000 1.256 123 Y CA -0.132 58.238 58.100 0.451 0.000 1.451 123 Y CB 0.249 38.929 38.460 0.366 0.000 1.342 123 Y HN 0.073 nan 8.280 nan 0.000 0.600 124 F N 2.404 122.151 119.950 -0.338 0.000 2.563 124 F HA 0.473 4.990 4.527 -0.017 0.000 0.316 124 F C -0.866 174.690 175.800 -0.408 0.000 1.076 124 F CA -1.200 56.703 58.000 -0.162 0.000 0.921 124 F CB 1.623 40.563 39.000 -0.100 0.000 1.209 124 F HN 0.107 nan 8.300 nan 0.000 0.462 125 V N 3.996 123.920 119.914 0.017 0.000 2.408 125 V HA 0.167 4.277 4.120 -0.017 0.000 0.267 125 V C -0.009 176.154 176.094 0.115 0.000 1.047 125 V CA -0.907 61.412 62.300 0.030 0.000 0.937 125 V CB 0.470 32.296 31.823 0.005 0.000 0.999 125 V HN 0.539 nan 8.190 nan 0.000 0.472 126 E N 3.341 123.614 120.200 0.121 0.000 2.604 126 E HA -0.095 4.244 4.350 -0.017 0.000 0.267 126 E C 1.139 177.856 176.600 0.195 0.000 0.970 126 E CA 0.630 57.120 56.400 0.149 0.000 0.956 126 E CB 0.575 30.369 29.700 0.157 0.000 0.939 126 E HN 0.744 nan 8.360 nan 0.000 0.465 127 A N 3.497 126.405 122.820 0.146 0.000 2.119 127 A HA -0.100 4.210 4.320 -0.017 0.000 0.216 127 A C 0.889 178.535 177.584 0.104 0.000 1.152 127 A CA 0.710 52.828 52.037 0.134 0.000 0.708 127 A CB 0.252 19.316 19.000 0.107 0.000 0.805 127 A HN 0.327 nan 8.150 nan 0.000 0.460 128 Q N 0.861 120.718 119.800 0.095 0.000 2.842 128 Q HA 0.230 4.559 4.340 -0.017 0.000 0.323 128 Q C -2.682 173.343 176.000 0.041 0.000 1.111 128 Q CA -1.898 53.950 55.803 0.075 0.000 1.047 128 Q CB 0.815 29.611 28.738 0.097 0.000 1.280 128 Q HN 0.481 nan 8.270 nan 0.000 0.475 129 P HA 0.101 nan 4.420 nan 0.000 0.271 129 P C -0.379 176.708 177.300 -0.354 0.000 1.218 129 P CA -0.298 62.574 63.100 -0.381 0.000 0.780 129 P CB 1.013 32.263 31.700 -0.750 0.000 0.901 130 K N 3.981 124.109 120.400 -0.452 0.000 2.483 130 K HA 0.372 4.681 4.320 -0.017 0.000 0.256 130 K C -0.704 175.651 176.600 -0.408 0.000 0.961 130 K CA -0.548 55.514 56.287 -0.376 0.000 0.873 130 K CB 0.163 32.396 32.500 -0.446 0.000 1.107 130 K HN 0.229 nan 8.250 nan 0.000 0.432 131 I N 5.330 125.700 120.570 -0.334 0.000 2.321 131 I HA 0.370 4.529 4.170 -0.017 0.000 0.291 131 I C -0.340 175.605 176.117 -0.286 0.000 0.998 131 I CA -1.031 60.049 61.300 -0.366 0.000 1.227 131 I CB 0.989 38.831 38.000 -0.265 0.000 1.368 131 I HN 0.295 nan 8.210 nan 0.000 0.466 132 V N 6.976 126.675 119.914 -0.359 0.000 2.715 132 V HA 0.536 4.646 4.120 -0.017 0.000 0.310 132 V C -0.179 175.750 176.094 -0.275 0.000 1.054 132 V CA -0.713 61.431 62.300 -0.259 0.000 0.928 132 V CB 2.765 34.413 31.823 -0.292 0.000 1.007 132 V HN 0.426 nan 8.190 nan 0.000 0.437 133 L N 2.143 123.298 121.223 -0.112 0.000 2.341 133 L HA 0.857 5.187 4.340 -0.017 0.000 0.267 133 L C 1.002 177.873 176.870 0.001 0.000 1.009 133 L CA 1.024 55.826 54.840 -0.065 0.000 0.819 133 L CB 1.554 43.676 42.059 0.107 0.000 1.323 133 L HN 0.873 nan 8.230 nan 0.000 0.425 134 G N 0.677 109.307 108.800 -0.283 0.000 2.220 134 G HA2 -0.203 3.747 3.960 -0.017 0.000 0.269 134 G HA3 -0.203 3.747 3.960 -0.017 0.000 0.269 134 G C 0.300 175.181 174.900 -0.032 0.000 0.977 134 G CA 0.262 45.193 45.100 -0.282 0.000 0.634 134 G HN 0.463 nan 8.290 nan 0.000 0.539 135 Q N -0.536 119.184 119.800 -0.133 0.000 2.416 135 Q HA 0.453 4.782 4.340 -0.017 0.000 0.281 135 Q C -1.069 174.829 176.000 -0.170 0.000 1.067 135 Q CA -0.677 54.991 55.803 -0.224 0.000 0.809 135 Q CB 1.742 30.052 28.738 -0.713 0.000 1.418 135 Q HN 0.450 nan 8.270 nan 0.000 0.411 136 E N 2.177 122.352 120.200 -0.041 0.000 2.055 136 E HA 0.125 4.465 4.350 -0.017 0.000 0.274 136 E C -0.681 175.966 176.600 0.078 0.000 0.949 136 E CA -0.327 56.083 56.400 0.017 0.000 0.775 136 E CB 0.778 30.513 29.700 0.058 0.000 1.097 136 E HN 0.295 nan 8.360 nan 0.000 0.404 137 Q N 2.738 122.563 119.800 0.041 0.000 2.300 137 Q HA 0.009 4.339 4.340 -0.017 0.000 0.280 137 Q C -0.429 175.596 176.000 0.042 0.000 1.033 137 Q CA 0.816 56.678 55.803 0.099 0.000 0.903 137 Q CB 0.813 29.554 28.738 0.005 0.000 1.195 137 Q HN 0.597 nan 8.270 nan 0.000 0.386 138 D N 0.664 121.088 120.400 0.040 0.000 2.620 138 D HA 0.129 4.759 4.640 -0.017 0.000 0.260 138 D C -0.099 176.195 176.300 -0.010 0.000 1.367 138 D CA 0.209 54.207 54.000 -0.003 0.000 0.805 138 D CB 0.663 41.460 40.800 -0.006 0.000 1.096 138 D HN 0.528 nan 8.370 nan 0.000 0.488 139 S N -1.148 114.551 115.700 -0.002 0.000 2.671 139 S HA 0.141 4.601 4.470 -0.017 0.000 0.270 139 S C -0.469 174.164 174.600 0.054 0.000 1.166 139 S CA -0.690 57.523 58.200 0.021 0.000 0.868 139 S CB 0.890 64.082 63.200 -0.013 0.000 1.190 139 S HN -0.021 nan 8.310 nan 0.000 0.494 140 Y N 0.486 120.762 120.300 -0.040 0.000 2.457 140 Y HA 0.474 5.014 4.550 -0.017 0.000 0.263 140 Y C 1.610 177.481 175.900 -0.048 0.000 1.164 140 Y CA 0.837 58.915 58.100 -0.037 0.000 1.274 140 Y CB 0.064 38.507 38.460 -0.028 0.000 1.097 140 Y HN 0.862 nan 8.280 nan 0.000 0.523 141 G N -1.330 107.462 108.800 -0.013 0.000 2.739 141 G HA2 0.437 4.386 3.960 -0.017 0.000 0.200 141 G HA3 0.437 4.386 3.960 -0.017 0.000 0.200 141 G C 0.729 175.516 174.900 -0.188 0.000 1.069 141 G CA 0.521 45.576 45.100 -0.075 0.000 0.768 141 G HN 0.537 nan 8.290 nan 0.000 0.565 142 G N -0.228 108.415 108.800 -0.261 0.000 2.667 142 G HA2 0.279 4.228 3.960 -0.017 0.000 0.081 142 G HA3 0.279 4.228 3.960 -0.017 0.000 0.081 142 G C -0.577 173.995 174.900 -0.547 0.000 1.105 142 G CA 0.225 44.951 45.100 -0.624 0.000 1.326 142 G HN 0.332 nan 8.290 nan 0.000 0.603 143 K N -0.025 120.040 120.400 -0.557 0.000 3.167 143 K HA -0.145 4.164 4.320 -0.017 0.000 0.272 143 K C -0.588 175.935 176.600 -0.129 0.000 1.137 143 K CA 0.552 56.675 56.287 -0.272 0.000 0.800 143 K CB -1.729 30.692 32.500 -0.132 0.000 1.253 143 K HN 0.247 nan 8.250 nan 0.000 0.497 144 F N 1.608 121.528 119.950 -0.049 0.000 2.571 144 F HA 0.029 4.546 4.527 -0.017 0.000 0.384 144 F C 1.302 177.100 175.800 -0.004 0.000 1.058 144 F CA -1.034 56.945 58.000 -0.035 0.000 1.200 144 F CB 0.177 39.157 39.000 -0.034 0.000 1.077 144 F HN -0.008 nan 8.300 nan 0.000 0.558 145 D N 3.552 124.062 120.400 0.183 0.000 2.416 145 D HA 0.135 4.765 4.640 -0.017 0.000 0.240 145 D C 1.554 177.934 176.300 0.132 0.000 1.250 145 D CA 0.109 54.179 54.000 0.117 0.000 0.967 145 D CB 0.488 41.334 40.800 0.076 0.000 1.059 145 D HN 0.706 nan 8.370 nan 0.000 0.512 146 R N 2.300 122.877 120.500 0.129 0.000 2.316 146 R HA -0.126 4.203 4.340 -0.017 0.000 0.232 146 R C 2.043 178.403 176.300 0.100 0.000 1.137 146 R CA 1.497 57.669 56.100 0.120 0.000 1.012 146 R CB -1.005 nan 30.300 nan 0.000 0.859 146 R HN 0.385 nan 8.270 nan 0.000 0.474 147 S N -0.355 115.402 115.700 0.095 0.000 2.522 147 S HA -0.029 4.431 4.470 -0.017 0.000 0.227 147 S C 0.991 175.661 174.600 0.117 0.000 0.986 147 S CA 0.874 59.127 58.200 0.089 0.000 0.929 147 S CB 0.027 63.274 63.200 0.077 0.000 0.769 147 S HN 0.806 nan 8.310 nan 0.000 0.529 148 Q N 1.126 121.011 119.800 0.141 0.000 2.106 148 Q HA 0.200 4.530 4.340 -0.017 0.000 0.273 148 Q C -0.321 175.797 176.000 0.196 0.000 0.853 148 Q CA -0.323 55.596 55.803 0.194 0.000 1.118 148 Q CB 1.192 30.080 28.738 0.250 0.000 1.240 148 Q HN 0.444 nan 8.270 nan 0.000 0.445 149 S N -0.076 115.711 115.700 0.144 0.000 2.592 149 S HA 0.372 4.831 4.470 -0.017 0.000 0.271 149 S C -0.347 174.323 174.600 0.117 0.000 1.326 149 S CA -0.684 57.589 58.200 0.122 0.000 1.024 149 S CB 0.792 64.051 63.200 0.097 0.000 0.921 149 S HN 0.292 nan 8.310 nan 0.000 0.527 150 F N 2.432 122.321 119.950 -0.100 0.000 2.411 150 F HA 0.589 5.112 4.527 -0.007 0.000 0.350 150 F C -0.841 174.789 175.800 -0.283 0.000 1.114 150 F CA -0.978 56.863 58.000 -0.266 0.000 1.135 150 F CB 0.718 39.492 39.000 -0.376 0.000 1.120 150 F HN 0.428 nan 8.300 nan 0.000 0.495 151 V N 6.532 125.789 119.914 -1.095 0.000 2.409 151 V HA 0.925 5.035 4.120 -0.017 0.000 0.291 151 V C 0.200 175.556 176.094 -1.230 0.000 1.020 151 V CA 0.087 61.864 62.300 -0.872 0.000 0.848 151 V CB 0.462 32.025 31.823 -0.435 0.000 0.990 151 V HN 1.220 nan 8.190 nan 0.000 0.430 152 G N 4.501 112.731 108.800 -0.950 0.000 2.356 152 G HA2 0.218 4.168 3.960 -0.017 0.000 0.266 152 G HA3 0.218 4.168 3.960 -0.017 0.000 0.266 152 G C -1.445 173.392 174.900 -0.106 0.000 1.312 152 G CA -0.737 44.005 45.100 -0.597 0.000 0.922 152 G HN 0.547 nan 8.290 nan 0.000 0.480 153 E N -0.867 119.417 120.200 0.141 0.000 2.235 153 E HA 0.760 5.100 4.350 -0.017 0.000 0.265 153 E C -0.875 176.092 176.600 0.612 0.000 0.940 153 E CA -0.796 55.863 56.400 0.430 0.000 0.819 153 E CB 2.900 32.890 29.700 0.483 0.000 1.206 153 E HN 0.655 nan 8.360 nan 0.000 0.409 154 I N 0.523 121.484 120.570 0.651 0.000 2.735 154 I HA 0.530 4.690 4.170 -0.017 0.000 0.287 154 I C -1.213 175.116 176.117 0.353 0.000 1.452 154 I CA -0.093 61.509 61.300 0.502 0.000 1.061 154 I CB 1.327 39.506 38.000 0.298 0.000 1.383 154 I HN 0.690 nan 8.210 nan 0.000 0.425 155 G N 3.648 112.508 108.800 0.101 0.000 2.682 155 G HA2 0.411 4.360 3.960 -0.017 0.000 0.303 155 G HA3 0.411 4.360 3.960 -0.017 0.000 0.303 155 G C -0.971 173.388 174.900 -0.901 0.000 1.341 155 G CA -0.231 44.497 45.100 -0.620 0.000 0.784 155 G HN 0.558 nan 8.290 nan 0.000 0.497 156 D N -1.340 118.008 120.400 -1.752 0.000 2.772 156 D HA -0.142 4.488 4.640 -0.017 0.000 0.233 156 D C 0.208 176.232 176.300 -0.460 0.000 1.143 156 D CA 0.693 54.146 54.000 -0.911 0.000 0.700 156 D CB -0.703 40.015 40.800 -0.138 0.000 1.076 156 D HN 0.354 nan 8.370 nan 0.000 0.430 157 L N 0.875 121.653 121.223 -0.741 0.000 2.369 157 L HA 0.338 4.668 4.340 -0.017 0.000 0.279 157 L C -0.628 176.131 176.870 -0.185 0.000 1.108 157 L CA -0.063 54.701 54.840 -0.127 0.000 0.852 157 L CB -0.047 42.025 42.059 0.023 0.000 1.169 157 L HN -0.002 nan 8.230 nan 0.000 0.452 158 Y N 4.995 125.340 120.300 0.075 0.000 2.634 158 Y HA 0.760 5.300 4.550 -0.018 0.000 0.340 158 Y C -0.033 175.723 175.900 -0.241 0.000 1.058 158 Y CA -0.835 57.163 58.100 -0.170 0.000 1.081 158 Y CB 1.899 40.139 38.460 -0.367 0.000 1.295 158 Y HN 0.603 nan 8.280 nan 0.000 0.487 159 M N 1.151 120.497 119.600 -0.424 0.000 2.389 159 M HA 0.336 4.805 4.480 -0.017 0.000 0.291 159 M C -2.497 173.639 176.300 -0.273 0.000 1.128 159 M CA -0.288 54.935 55.300 -0.128 0.000 0.942 159 M CB 1.839 34.471 32.600 0.053 0.000 1.783 159 M HN 0.718 nan 8.290 nan 0.000 0.501 160 W N 2.383 123.793 121.300 0.183 0.000 2.882 160 W HA 0.331 4.980 4.660 -0.018 0.000 0.345 160 W C -0.214 176.411 176.519 0.176 0.000 1.125 160 W CA -0.408 57.027 57.345 0.151 0.000 1.167 160 W CB 1.642 31.166 29.460 0.106 0.000 1.431 160 W HN 0.749 nan 8.180 nan 0.000 0.543 161 D N -0.564 120.057 120.400 0.368 0.000 2.342 161 D HA 0.004 4.633 4.640 -0.017 0.000 0.221 161 D C 0.409 176.852 176.300 0.238 0.000 1.101 161 D CA 0.128 54.301 54.000 0.288 0.000 0.837 161 D CB -0.006 40.916 40.800 0.204 0.000 0.938 161 D HN 0.124 nan 8.370 nan 0.000 0.508 162 S N -0.997 114.845 115.700 0.237 0.000 2.568 162 S HA 0.558 5.018 4.470 -0.017 0.000 0.293 162 S C -0.389 174.230 174.600 0.032 0.000 1.089 162 S CA -0.891 57.370 58.200 0.102 0.000 0.945 162 S CB 2.081 65.319 63.200 0.064 0.000 1.077 162 S HN -0.095 nan 8.310 nan 0.000 0.485 163 V N 2.724 122.606 119.914 -0.054 0.000 2.555 163 V HA 0.261 4.371 4.120 -0.017 0.000 0.286 163 V C -0.286 175.711 176.094 -0.162 0.000 1.044 163 V CA -0.366 61.865 62.300 -0.116 0.000 1.026 163 V CB 0.550 32.288 31.823 -0.140 0.000 0.981 163 V HN 0.757 nan 8.190 nan 0.000 0.480 164 L N 9.070 130.147 121.223 -0.242 0.000 2.312 164 L HA 0.502 4.831 4.340 -0.017 0.000 0.281 164 L C -1.784 174.903 176.870 -0.304 0.000 1.070 164 L CA -1.518 53.117 54.840 -0.342 0.000 0.805 164 L CB 1.357 43.080 42.059 -0.560 0.000 1.174 164 L HN 0.477 nan 8.230 nan 0.000 0.434 165 P HA 0.165 nan 4.420 nan 0.000 0.271 165 P C -2.345 174.783 177.300 -0.287 0.000 1.218 165 P CA -1.304 61.669 63.100 -0.211 0.000 0.780 165 P CB 0.477 32.082 31.700 -0.159 0.000 0.901 166 P HA -0.295 nan 4.420 nan 0.000 0.222 166 P C 1.602 178.709 177.300 -0.322 0.000 1.159 166 P CA 2.341 65.233 63.100 -0.346 0.000 0.920 166 P CB -0.228 31.418 31.700 -0.090 0.000 0.793 167 E N -1.228 118.852 120.200 -0.200 0.000 2.130 167 E HA -0.266 4.073 4.350 -0.017 0.000 0.196 167 E C 1.651 178.129 176.600 -0.203 0.000 0.998 167 E CA 1.499 57.802 56.400 -0.162 0.000 0.806 167 E CB -0.988 28.642 29.700 -0.116 0.000 0.738 167 E HN 0.235 nan 8.360 nan 0.000 0.459 168 N N 0.886 119.427 118.700 -0.265 0.000 2.216 168 N HA -0.041 4.689 4.740 -0.017 0.000 0.183 168 N C 2.004 177.304 175.510 -0.349 0.000 1.017 168 N CA 1.210 54.075 53.050 -0.307 0.000 0.861 168 N CB -0.178 38.077 38.487 -0.388 0.000 0.986 168 N HN 0.318 nan 8.380 nan 0.000 0.428 169 I N 0.467 120.769 120.570 -0.446 0.000 2.226 169 I HA -0.201 3.958 4.170 -0.017 0.000 0.245 169 I C 1.897 177.862 176.117 -0.254 0.000 1.100 169 I CA 0.638 61.667 61.300 -0.452 0.000 1.374 169 I CB -0.163 37.314 38.000 -0.872 0.000 1.057 169 I HN 0.055 nan 8.210 nan 0.000 0.413 170 L N 0.746 121.820 121.223 -0.249 0.000 2.456 170 L HA -0.116 4.214 4.340 -0.017 0.000 0.224 170 L C 2.264 179.117 176.870 -0.027 0.000 1.148 170 L CA 1.705 56.502 54.840 -0.071 0.000 0.825 170 L CB -0.693 41.325 42.059 -0.068 0.000 0.937 170 L HN 0.290 nan 8.230 nan 0.000 0.450 171 S N -2.870 112.773 115.700 -0.095 0.000 2.505 171 S HA 0.271 4.731 4.470 -0.017 0.000 0.216 171 S C 1.898 176.433 174.600 -0.108 0.000 1.018 171 S CA 0.181 58.324 58.200 -0.095 0.000 0.911 171 S CB -0.137 63.004 63.200 -0.099 0.000 0.818 171 S HN 0.287 nan 8.310 nan 0.000 0.497 172 A N 0.997 123.758 122.820 -0.098 0.000 2.014 172 A HA 0.113 4.423 4.320 -0.017 0.000 0.218 172 A C 1.875 179.389 177.584 -0.116 0.000 1.163 172 A CA 1.110 53.117 52.037 -0.050 0.000 0.652 172 A CB -0.856 18.171 19.000 0.045 0.000 0.808 172 A HN 0.640 nan 8.150 nan 0.000 0.449 173 Y N -0.076 120.008 120.300 -0.359 0.000 2.519 173 Y HA 0.148 4.686 4.550 -0.019 0.000 0.287 173 Y C 1.777 177.450 175.900 -0.377 0.000 1.128 173 Y CA 1.321 58.980 58.100 -0.735 0.000 1.282 173 Y CB -0.086 38.073 38.460 -0.501 0.000 1.027 173 Y HN 0.360 nan 8.280 nan 0.000 0.551 174 Q N 0.107 119.681 119.800 -0.377 0.000 2.246 174 Q HA 0.247 4.577 4.340 -0.017 0.000 0.202 174 Q C 0.899 176.744 176.000 -0.257 0.000 0.883 174 Q CA 0.387 55.969 55.803 -0.369 0.000 0.952 174 Q CB 0.259 28.881 28.738 -0.194 0.000 1.078 174 Q HN 0.620 nan 8.270 nan 0.000 0.493 175 G N 0.989 109.651 108.800 -0.230 0.000 2.182 175 G HA2 -0.244 3.706 3.960 -0.017 0.000 0.248 175 G HA3 -0.244 3.706 3.960 -0.017 0.000 0.248 175 G C 0.186 175.039 174.900 -0.079 0.000 1.042 175 G CA 0.494 45.514 45.100 -0.133 0.000 0.775 175 G HN 0.372 nan 8.290 nan 0.000 0.501 176 T N -1.927 112.575 114.554 -0.087 0.000 4.205 176 T HA 0.479 4.818 4.350 -0.017 0.000 0.219 176 T C -2.071 172.582 174.700 -0.078 0.000 0.975 176 T CA -0.306 61.756 62.100 -0.063 0.000 1.484 176 T CB 2.176 71.012 68.868 -0.054 0.000 0.805 176 T HN 0.341 nan 8.240 nan 0.000 0.616 177 P HA 0.312 nan 4.420 nan 0.000 0.270 177 P C -0.167 177.123 177.300 -0.017 0.000 1.223 177 P CA -0.526 62.510 63.100 -0.108 0.000 0.785 177 P CB 1.191 32.705 31.700 -0.310 0.000 0.923 178 L N 3.058 124.338 121.223 0.095 0.000 2.305 178 L HA 0.287 4.616 4.340 -0.017 0.000 0.281 178 L C -1.891 175.186 176.870 0.345 0.000 1.085 178 L CA -2.223 52.706 54.840 0.148 0.000 0.813 178 L CB -0.126 41.974 42.059 0.069 0.000 1.157 178 L HN 0.229 nan 8.230 nan 0.000 0.436 179 P HA -0.164 nan 4.420 nan 0.000 0.261 179 P C -0.733 176.706 177.300 0.232 0.000 1.133 179 P CA 0.572 63.787 63.100 0.192 0.000 0.756 179 P CB 0.373 32.158 31.700 0.142 0.000 0.726 180 A N 3.560 126.363 122.820 -0.027 0.000 2.312 180 A HA 0.433 4.742 4.320 -0.017 0.000 0.328 180 A C 0.866 178.358 177.584 -0.153 0.000 1.158 180 A CA -0.491 51.277 52.037 -0.448 0.000 0.821 180 A CB 0.546 18.971 19.000 -0.958 0.000 1.170 180 A HN 0.625 nan 8.150 nan 0.000 0.490 181 N N 0.764 119.410 118.700 -0.091 0.000 2.205 181 N HA 0.144 4.874 4.740 -0.017 0.000 0.201 181 N C 0.350 175.868 175.510 0.012 0.000 1.128 181 N CA 0.354 53.409 53.050 0.009 0.000 0.867 181 N CB 0.131 38.667 38.487 0.081 0.000 0.996 181 N HN 0.521 nan 8.380 nan 0.000 0.503 182 I N -1.315 119.244 120.570 -0.019 0.000 3.718 182 I HA 0.269 4.429 4.170 -0.017 0.000 0.297 182 I C -0.648 175.478 176.117 0.016 0.000 1.220 182 I CA 0.114 61.433 61.300 0.031 0.000 1.381 182 I CB 0.643 38.695 38.000 0.086 0.000 1.238 182 I HN 0.013 nan 8.210 nan 0.000 0.448 183 L N 1.049 122.250 121.223 -0.036 0.000 2.661 183 L HA 0.416 4.745 4.340 -0.017 0.000 0.263 183 L C -1.727 175.099 176.870 -0.073 0.000 0.956 183 L CA -0.182 54.651 54.840 -0.011 0.000 0.918 183 L CB 1.462 43.565 42.059 0.072 0.000 1.280 183 L HN -0.129 nan 8.230 nan 0.000 0.416 184 D N 2.732 123.092 120.400 -0.067 0.000 2.492 184 D HA 0.136 4.765 4.640 -0.017 0.000 0.248 184 D C 0.530 176.757 176.300 -0.121 0.000 1.101 184 D CA -0.393 53.566 54.000 -0.068 0.000 0.840 184 D CB 1.240 42.047 40.800 0.011 0.000 1.209 184 D HN 0.621 nan 8.370 nan 0.000 0.524 185 W N 3.489 124.393 121.300 -0.659 0.000 2.331 185 W HA -0.170 4.480 4.660 -0.018 0.000 0.291 185 W C 0.671 177.073 176.519 -0.195 0.000 1.214 185 W CA 0.882 57.922 57.345 -0.508 0.000 1.228 185 W CB 0.447 29.412 29.460 -0.826 0.000 1.135 185 W HN 0.556 nan 8.180 nan 0.000 0.537 186 Q N -0.482 119.328 119.800 0.017 0.000 2.253 186 Q HA 0.245 4.575 4.340 -0.017 0.000 0.210 186 Q C 0.128 176.122 176.000 -0.010 0.000 0.907 186 Q CA 0.323 56.141 55.803 0.024 0.000 0.948 186 Q CB 0.307 29.143 28.738 0.164 0.000 1.033 186 Q HN 0.143 nan 8.270 nan 0.000 0.471 187 A N 1.007 123.758 122.820 -0.115 0.000 2.883 187 A HA 0.281 4.591 4.320 -0.017 0.000 0.238 187 A C -1.367 176.061 177.584 -0.259 0.000 1.307 187 A CA -0.590 51.296 52.037 -0.251 0.000 1.267 187 A CB -0.147 18.641 19.000 -0.354 0.000 1.294 187 A HN 0.241 nan 8.150 nan 0.000 0.834 188 L N 0.805 121.923 121.223 -0.176 0.000 2.322 188 L HA 0.618 4.948 4.340 -0.017 0.000 0.279 188 L C -0.604 176.252 176.870 -0.024 0.000 1.036 188 L CA -0.234 54.554 54.840 -0.087 0.000 0.807 188 L CB 1.267 43.265 42.059 -0.102 0.000 1.226 188 L HN 0.449 nan 8.230 nan 0.000 0.433 189 N N 4.140 122.829 118.700 -0.018 0.000 2.476 189 N HA 0.320 5.049 4.740 -0.017 0.000 0.257 189 N C -1.589 173.924 175.510 0.006 0.000 0.970 189 N CA -0.182 52.819 53.050 -0.081 0.000 0.938 189 N CB 1.296 39.738 38.487 -0.075 0.000 1.144 189 N HN 0.530 nan 8.380 nan 0.000 0.500 190 Y N -0.851 119.447 120.300 -0.004 0.000 2.570 190 Y HA 0.621 5.162 4.550 -0.016 0.000 0.345 190 Y C -0.617 175.275 175.900 -0.014 0.000 1.014 190 Y CA -1.204 56.907 58.100 0.018 0.000 1.063 190 Y CB 1.408 39.941 38.460 0.121 0.000 1.272 190 Y HN 0.152 nan 8.280 nan 0.000 0.477 191 E N 2.581 122.873 120.200 0.153 0.000 2.235 191 E HA 0.413 4.752 4.350 -0.017 0.000 0.252 191 E C -1.296 175.297 176.600 -0.010 0.000 0.886 191 E CA -0.450 55.976 56.400 0.042 0.000 0.767 191 E CB 1.748 31.445 29.700 -0.005 0.000 1.205 191 E HN 0.622 nan 8.360 nan 0.000 0.421 192 I N 3.121 123.696 120.570 0.007 0.000 2.474 192 I HA 0.243 4.402 4.170 -0.017 0.000 0.287 192 I C 0.130 176.122 176.117 -0.208 0.000 1.048 192 I CA -0.245 60.960 61.300 -0.159 0.000 1.383 192 I CB 0.470 38.420 38.000 -0.084 0.000 1.412 192 I HN 0.197 nan 8.210 nan 0.000 0.531 193 R N 4.881 125.162 120.500 -0.365 0.000 2.507 193 R HA 0.578 4.908 4.340 -0.017 0.000 0.298 193 R C -0.077 176.059 176.300 -0.275 0.000 1.087 193 R CA -0.358 55.522 56.100 -0.367 0.000 0.917 193 R CB 1.204 31.087 30.300 -0.695 0.000 1.173 193 R HN 0.963 nan 8.270 nan 0.000 0.472 194 G N 1.956 110.684 108.800 -0.120 0.000 2.451 194 G HA2 -0.308 3.641 3.960 -0.017 0.000 0.208 194 G HA3 -0.308 3.641 3.960 -0.017 0.000 0.208 194 G C -1.398 173.517 174.900 0.025 0.000 1.248 194 G CA -0.619 44.464 45.100 -0.029 0.000 0.989 194 G HN 0.415 nan 8.290 nan 0.000 0.559 195 Y N 1.444 121.682 120.300 -0.104 0.000 2.632 195 Y HA 0.542 5.079 4.550 -0.021 0.000 0.336 195 Y C 0.574 176.371 175.900 -0.171 0.000 1.237 195 Y CA -0.665 57.374 58.100 -0.102 0.000 1.595 195 Y CB 0.129 38.556 38.460 -0.055 0.000 1.508 195 Y HN 1.176 nan 8.280 nan 0.000 0.480 196 V N 6.649 126.419 119.914 -0.239 0.000 2.525 196 V HA 0.580 4.690 4.120 -0.017 0.000 0.299 196 V C -1.260 174.679 176.094 -0.259 0.000 1.034 196 V CA -0.721 61.298 62.300 -0.469 0.000 0.863 196 V CB 1.378 32.719 31.823 -0.804 0.000 0.999 196 V HN 0.363 nan 8.190 nan 0.000 0.423 197 I N 6.446 126.885 120.570 -0.219 0.000 2.607 197 I HA 0.506 4.666 4.170 -0.017 0.000 0.305 197 I C -0.198 175.958 176.117 0.065 0.000 0.995 197 I CA -0.714 60.552 61.300 -0.057 0.000 1.148 197 I CB 2.115 40.065 38.000 -0.083 0.000 1.323 197 I HN 0.581 nan 8.210 nan 0.000 0.461 198 I N 5.197 125.806 120.570 0.064 0.000 2.371 198 I HA 0.225 4.385 4.170 -0.017 0.000 0.282 198 I C 0.030 176.160 176.117 0.022 0.000 1.031 198 I CA -0.403 60.916 61.300 0.032 0.000 1.180 198 I CB 0.411 38.383 38.000 -0.046 0.000 1.336 198 I HN 0.287 nan 8.210 nan 0.000 0.467 199 K N 7.372 127.800 120.400 0.048 0.000 2.208 199 K HA 0.575 4.885 4.320 -0.017 0.000 0.247 199 K C -2.529 174.098 176.600 0.046 0.000 0.953 199 K CA -1.813 54.504 56.287 0.050 0.000 0.837 199 K CB 2.234 34.777 32.500 0.072 0.000 1.131 199 K HN 0.147 nan 8.250 nan 0.000 0.431 200 P HA 0.014 nan 4.420 nan 0.000 0.269 200 P C -0.152 177.140 177.300 -0.014 0.000 1.215 200 P CA -0.561 62.542 63.100 0.005 0.000 0.780 200 P CB 0.571 32.270 31.700 -0.001 0.000 0.898 201 L N 3.568 124.741 121.223 -0.085 0.000 2.455 201 L HA 0.043 4.373 4.340 -0.017 0.000 0.272 201 L C 0.841 177.572 176.870 -0.232 0.000 1.174 201 L CA 0.756 55.437 54.840 -0.265 0.000 0.869 201 L CB 0.393 42.235 42.059 -0.363 0.000 1.130 201 L HN 0.221 nan 8.230 nan 0.000 0.474 202 V N 4.981 124.729 119.914 -0.277 0.000 3.332 202 V HA 0.003 4.112 4.120 -0.017 0.000 0.263 202 V C 1.063 177.182 176.094 0.042 0.000 1.562 202 V CA 0.338 62.601 62.300 -0.061 0.000 1.040 202 V CB 0.026 31.899 31.823 0.083 0.000 0.857 202 V HN 0.915 nan 8.190 nan 0.000 0.428 203 W N 0.376 121.742 121.300 0.111 0.000 2.376 203 W HA 0.162 4.818 4.660 -0.007 0.000 0.324 203 W C 1.035 177.553 176.519 -0.001 0.000 1.191 203 W CA 0.743 58.134 57.345 0.077 0.000 1.282 203 W CB -1.408 28.079 29.460 0.046 0.000 1.185 203 W HN 0.000 nan 8.180 nan 0.000 0.458 204 V N 0.000 119.991 119.914 0.128 0.000 2.409 204 V HA 0.000 4.110 4.120 -0.017 0.000 0.244 204 V CA 0.000 62.307 62.300 0.012 0.000 1.235 204 V CB 0.000 31.871 31.823 0.081 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556