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 3n10_1_A DATA FIRST_RESID 4 DATA SEQUENCE HFVGKYEVEL KFRVMDLTTL HEQLVAQKAT AFTLNNHEKD IYLDANGQDL DATA SEQUENCE AKQQISMVLR EMNPSGIRLW IVKGPGAERC EASNIEDVSK VQSMLATLGY DATA SEQUENCE HPAFTIEKQR SIYFVGKFHI TVDHLTGLGD FAEIAIMTDD ATELDKLKAE DATA SEQUENCE CRDFANTFGL QVDQQEPRSY RQLLGF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 174.738 175.328 -0.983 0.000 0.993 4 H CA 0.000 55.465 56.048 -0.972 0.000 1.023 4 H CB 0.000 28.750 29.762 -1.686 0.000 1.292 5 F N 1.998 121.862 119.950 -0.143 0.000 2.790 5 F HA 0.250 4.725 4.527 -0.087 0.000 0.371 5 F C 0.385 176.132 175.800 -0.089 0.000 1.293 5 F CA -0.533 57.394 58.000 -0.123 0.000 1.205 5 F CB 1.374 40.288 39.000 -0.144 0.000 1.047 5 F HN -0.163 nan 8.300 nan 0.000 0.510 6 V N -0.604 119.319 119.914 0.015 0.000 2.350 6 V HA 1.029 5.099 4.120 -0.083 0.000 0.276 6 V C 0.131 176.221 176.094 -0.007 0.000 1.028 6 V CA -0.312 61.982 62.300 -0.010 0.000 0.860 6 V CB 0.601 32.390 31.823 -0.057 0.000 0.990 6 V HN 0.421 nan 8.190 nan 0.000 0.453 7 G N 4.255 113.049 108.800 -0.010 0.000 2.369 7 G HA2 0.145 4.055 3.960 -0.083 0.000 0.307 7 G HA3 0.145 4.055 3.960 -0.083 0.000 0.307 7 G C -0.473 174.382 174.900 -0.074 0.000 1.327 7 G CA -0.276 44.816 45.100 -0.013 0.000 0.963 7 G HN 0.644 nan 8.290 nan 0.000 0.590 8 K N -0.933 119.376 120.400 -0.151 0.000 2.373 8 K HA 0.304 4.574 4.320 -0.083 0.000 0.200 8 K C -0.631 175.641 176.600 -0.547 0.000 1.054 8 K CA 0.340 56.397 56.287 -0.383 0.000 1.065 8 K CB 0.801 32.955 32.500 -0.577 0.000 0.886 8 K HN 0.393 nan 8.250 nan 0.000 0.546 9 Y N 0.909 121.203 120.300 -0.010 0.000 2.425 9 Y HA 0.297 4.793 4.550 -0.090 0.000 0.344 9 Y C -0.551 175.364 175.900 0.024 0.000 0.969 9 Y CA -1.209 56.891 58.100 -0.000 0.000 1.052 9 Y CB 1.769 40.226 38.460 -0.005 0.000 1.215 9 Y HN -0.132 nan 8.280 nan 0.000 0.451 10 E N 2.863 123.169 120.200 0.178 0.000 2.141 10 E HA 0.492 4.792 4.350 -0.083 0.000 0.259 10 E C -1.607 175.068 176.600 0.126 0.000 0.883 10 E CA -0.584 55.909 56.400 0.155 0.000 0.744 10 E CB 1.045 30.837 29.700 0.153 0.000 1.150 10 E HN 0.499 nan 8.360 nan 0.000 0.420 11 V N 5.681 125.659 119.914 0.107 0.000 2.488 11 V HA 0.220 4.290 4.120 -0.083 0.000 0.277 11 V C 0.135 176.267 176.094 0.063 0.000 1.046 11 V CA 0.091 62.435 62.300 0.073 0.000 0.986 11 V CB 0.734 32.592 31.823 0.059 0.000 0.989 11 V HN 0.724 nan 8.190 nan 0.000 0.475 12 E N 5.506 125.734 120.200 0.047 0.000 2.413 12 E HA 0.741 5.041 4.350 -0.083 0.000 0.277 12 E C -1.900 174.709 176.600 0.015 0.000 0.958 12 E CA -1.072 55.349 56.400 0.035 0.000 0.779 12 E CB 2.571 32.288 29.700 0.029 0.000 1.278 12 E HN 0.433 nan 8.360 nan 0.000 0.456 13 L N 1.448 122.687 121.223 0.026 0.000 2.439 13 L HA 0.527 4.817 4.340 -0.083 0.000 0.270 13 L C -0.639 176.191 176.870 -0.068 0.000 0.972 13 L CA -0.745 54.062 54.840 -0.054 0.000 0.836 13 L CB 2.211 44.298 42.059 0.047 0.000 1.255 13 L HN 0.558 nan 8.230 nan 0.000 0.404 14 K N 2.654 122.896 120.400 -0.263 0.000 2.207 14 K HA 0.763 5.033 4.320 -0.083 0.000 0.255 14 K C -1.642 174.718 176.600 -0.400 0.000 0.941 14 K CA -0.376 55.828 56.287 -0.138 0.000 0.825 14 K CB 1.443 33.887 32.500 -0.093 0.000 1.119 14 K HN 0.302 nan 8.250 nan 0.000 0.430 15 F N 1.557 121.597 119.950 0.150 0.000 2.578 15 F HA 0.461 4.969 4.527 -0.032 0.000 0.311 15 F C 0.272 176.190 175.800 0.197 0.000 1.094 15 F CA -1.092 56.993 58.000 0.142 0.000 0.923 15 F CB 1.742 40.787 39.000 0.075 0.000 1.230 15 F HN 0.285 nan 8.300 nan 0.000 0.450 16 R N 1.096 121.753 120.500 0.262 0.000 2.623 16 R HA 0.347 4.637 4.340 -0.083 0.000 0.271 16 R C -0.745 175.573 176.300 0.031 0.000 1.043 16 R CA -0.337 55.740 56.100 -0.039 0.000 1.083 16 R CB 1.300 31.545 30.300 -0.091 0.000 0.974 16 R HN 0.480 nan 8.270 nan 0.000 0.436 17 V N 5.429 125.305 119.914 -0.064 0.000 2.370 17 V HA 0.129 4.200 4.120 -0.083 0.000 0.283 17 V C 0.743 176.822 176.094 -0.025 0.000 1.023 17 V CA -0.482 61.821 62.300 0.006 0.000 0.857 17 V CB 1.468 33.323 31.823 0.055 0.000 0.985 17 V HN 0.761 nan 8.190 nan 0.000 0.443 18 M N 3.496 123.094 119.600 -0.003 0.000 2.486 18 M HA 0.347 4.777 4.480 -0.083 0.000 0.264 18 M C 0.202 176.503 176.300 0.003 0.000 1.125 18 M CA 0.595 55.892 55.300 -0.006 0.000 1.144 18 M CB -0.388 32.211 32.600 -0.001 0.000 1.353 18 M HN 0.731 nan 8.290 nan 0.000 0.466 19 D N 0.662 121.068 120.400 0.010 0.000 2.476 19 D HA 0.318 4.908 4.640 -0.083 0.000 0.251 19 D C 0.589 176.905 176.300 0.026 0.000 1.291 19 D CA -0.132 53.875 54.000 0.013 0.000 0.939 19 D CB 1.380 42.183 40.800 0.004 0.000 1.221 19 D HN 0.009 nan 8.370 nan 0.000 0.567 20 L N 1.937 123.180 121.223 0.033 0.000 2.131 20 L HA -0.121 4.169 4.340 -0.083 0.000 0.210 20 L C 2.011 178.919 176.870 0.064 0.000 1.092 20 L CA 1.116 55.987 54.840 0.052 0.000 0.759 20 L CB -0.198 41.886 42.059 0.042 0.000 0.903 20 L HN 0.431 nan 8.230 nan 0.000 0.435 21 T N -1.176 113.405 114.554 0.045 0.000 2.708 21 T HA -0.174 4.126 4.350 -0.083 0.000 0.266 21 T C 1.873 176.602 174.700 0.049 0.000 1.037 21 T CA 1.947 64.082 62.100 0.059 0.000 1.146 21 T CB -0.253 68.634 68.868 0.032 0.000 0.865 21 T HN 0.375 nan 8.240 nan 0.000 0.435 22 T N 2.697 117.259 114.554 0.013 0.000 2.708 22 T HA 0.041 4.341 4.350 -0.083 0.000 0.266 22 T C 1.928 176.604 174.700 -0.040 0.000 1.037 22 T CA 0.631 62.715 62.100 -0.027 0.000 1.146 22 T CB -0.500 68.349 68.868 -0.031 0.000 0.865 22 T HN 0.173 nan 8.240 nan 0.000 0.435 23 L N 0.489 121.721 121.223 0.016 0.000 2.013 23 L HA -0.251 4.040 4.340 -0.083 0.000 0.212 23 L C 2.625 179.508 176.870 0.021 0.000 1.073 23 L CA 2.212 57.084 54.840 0.055 0.000 0.753 23 L CB -0.471 41.657 42.059 0.115 0.000 0.890 23 L HN 0.387 nan 8.230 nan 0.000 0.432 24 H N 0.084 119.128 119.070 -0.044 0.000 2.387 24 H HA -0.193 4.313 4.556 -0.084 0.000 0.299 24 H C 2.078 177.341 175.328 -0.108 0.000 1.090 24 H CA 2.161 58.165 56.048 -0.073 0.000 1.332 24 H CB 0.071 29.812 29.762 -0.035 0.000 1.386 24 H HN 0.427 nan 8.280 nan 0.000 0.516 25 E N 0.069 120.127 120.200 -0.236 0.000 2.051 25 E HA -0.212 4.088 4.350 -0.083 0.000 0.192 25 E C 2.341 178.734 176.600 -0.344 0.000 0.991 25 E CA 1.236 57.467 56.400 -0.281 0.000 0.799 25 E CB -0.053 29.549 29.700 -0.162 0.000 0.748 25 E HN 0.648 nan 8.360 nan 0.000 0.449 26 Q N 0.578 120.151 119.800 -0.379 0.000 2.077 26 Q HA -0.209 4.081 4.340 -0.083 0.000 0.206 26 Q C 2.393 177.937 176.000 -0.760 0.000 0.989 26 Q CA 1.299 56.694 55.803 -0.681 0.000 0.853 26 Q CB -0.276 27.946 28.738 -0.860 0.000 0.907 26 Q HN 0.305 nan 8.270 nan 0.000 0.418 27 L N -0.153 120.804 121.223 -0.443 0.000 2.013 27 L HA -0.239 4.051 4.340 -0.083 0.000 0.212 27 L C 2.420 179.146 176.870 -0.240 0.000 1.073 27 L CA 1.015 55.713 54.840 -0.237 0.000 0.753 27 L CB -0.621 41.273 42.059 -0.275 0.000 0.890 27 L HN 0.119 nan 8.230 nan 0.000 0.432 28 V N 0.042 119.747 119.914 -0.348 0.000 2.255 28 V HA -0.338 3.732 4.120 -0.083 0.000 0.247 28 V C 2.748 178.736 176.094 -0.176 0.000 1.051 28 V CA 1.917 64.063 62.300 -0.257 0.000 1.018 28 V CB -0.941 30.686 31.823 -0.326 0.000 0.641 28 V HN 0.523 nan 8.190 nan 0.000 0.445 29 A N -0.889 121.792 122.820 -0.230 0.000 1.986 29 A HA -0.241 4.029 4.320 -0.083 0.000 0.220 29 A C 1.996 179.492 177.584 -0.146 0.000 1.171 29 A CA 1.621 53.540 52.037 -0.196 0.000 0.640 29 A CB -0.336 18.509 19.000 -0.259 0.000 0.811 29 A HN 0.575 nan 8.150 nan 0.000 0.451 30 Q N -0.737 118.977 119.800 -0.144 0.000 2.320 30 Q HA 0.100 4.390 4.340 -0.083 0.000 0.201 30 Q C -0.286 175.774 176.000 0.100 0.000 0.910 30 Q CA 0.272 56.080 55.803 0.008 0.000 0.946 30 Q CB 0.101 28.905 28.738 0.109 0.000 1.062 30 Q HN 0.725 nan 8.270 nan 0.000 0.503 31 K N -0.121 120.307 120.400 0.047 0.000 3.035 31 K HA -0.189 4.081 4.320 -0.083 0.000 0.262 31 K C -0.038 176.652 176.600 0.150 0.000 1.024 31 K CA 0.571 56.908 56.287 0.083 0.000 0.748 31 K CB -2.058 30.493 32.500 0.086 0.000 1.247 31 K HN 0.303 nan 8.250 nan 0.000 0.482 32 A N 1.570 124.491 122.820 0.168 0.000 2.531 32 A HA 0.219 4.490 4.320 -0.083 0.000 0.236 32 A C 0.927 178.691 177.584 0.301 0.000 1.062 32 A CA 0.806 53.001 52.037 0.264 0.000 0.760 32 A CB 0.173 19.307 19.000 0.224 0.000 0.995 32 A HN 0.395 nan 8.150 nan 0.000 0.501 33 T N -0.200 114.562 114.554 0.347 0.000 2.859 33 T HA 0.682 4.983 4.350 -0.083 0.000 0.281 33 T C -0.021 174.830 174.700 0.252 0.000 1.005 33 T CA -0.108 62.171 62.100 0.299 0.000 1.025 33 T CB 1.545 70.561 68.868 0.245 0.000 0.977 33 T HN 1.483 nan 8.240 nan 0.000 0.458 34 A N 2.737 125.625 122.820 0.112 0.000 2.409 34 A HA 0.553 4.823 4.320 -0.083 0.000 0.267 34 A C 0.329 177.778 177.584 -0.225 0.000 1.127 34 A CA -0.846 51.047 52.037 -0.240 0.000 0.795 34 A CB -0.263 18.596 19.000 -0.235 0.000 1.061 34 A HN 1.008 nan 8.150 nan 0.000 0.502 35 F N 2.840 122.430 119.950 -0.599 0.000 2.202 35 F HA 0.183 4.659 4.527 -0.084 0.000 0.279 35 F C 1.163 176.781 175.800 -0.305 0.000 1.077 35 F CA 1.442 59.122 58.000 -0.534 0.000 1.193 35 F CB 0.335 38.735 39.000 -0.999 0.000 1.090 35 F HN 0.560 nan 8.300 nan 0.000 0.516 36 T N 0.376 114.630 114.554 -0.500 0.000 2.916 36 T HA 0.587 4.887 4.350 -0.083 0.000 0.298 36 T C -1.103 173.418 174.700 -0.297 0.000 1.031 36 T CA -0.746 61.075 62.100 -0.464 0.000 0.993 36 T CB 1.847 70.408 68.868 -0.511 0.000 1.045 36 T HN 0.150 nan 8.240 nan 0.000 0.454 37 L N 2.584 123.673 121.223 -0.225 0.000 2.365 37 L HA 0.587 4.877 4.340 -0.083 0.000 0.273 37 L C 0.433 177.261 176.870 -0.070 0.000 1.000 37 L CA -1.093 53.658 54.840 -0.148 0.000 0.819 37 L CB 1.563 43.545 42.059 -0.128 0.000 1.284 37 L HN 1.016 nan 8.230 nan 0.000 0.418 38 N N 2.055 120.745 118.700 -0.017 0.000 2.738 38 N HA -0.228 4.462 4.740 -0.083 0.000 0.249 38 N C -0.623 174.897 175.510 0.017 0.000 1.047 38 N CA 0.406 53.465 53.050 0.015 0.000 0.707 38 N CB -0.882 37.612 38.487 0.010 0.000 0.937 38 N HN 0.734 nan 8.380 nan 0.000 0.545 39 N N 0.665 119.370 118.700 0.008 0.000 2.529 39 N HA -0.007 4.683 4.740 -0.083 0.000 0.278 39 N C -0.541 175.005 175.510 0.059 0.000 1.146 39 N CA -0.270 52.792 53.050 0.020 0.000 0.980 39 N CB 0.446 38.922 38.487 -0.019 0.000 1.124 39 N HN 0.349 nan 8.380 nan 0.000 0.458 40 H N 2.361 121.432 119.070 0.003 0.000 2.668 40 H HA 0.135 4.643 4.556 -0.081 0.000 0.303 40 H C -0.794 174.539 175.328 0.008 0.000 1.074 40 H CA 0.237 56.293 56.048 0.013 0.000 1.406 40 H CB 0.634 30.403 29.762 0.012 0.000 1.442 40 H HN 0.514 nan 8.280 nan 0.000 0.482 41 E N 4.884 124.819 120.200 -0.443 0.000 2.151 41 E HA 0.160 4.460 4.350 -0.083 0.000 0.275 41 E C -0.610 175.714 176.600 -0.460 0.000 0.936 41 E CA -0.782 55.425 56.400 -0.322 0.000 0.777 41 E CB 2.089 31.698 29.700 -0.153 0.000 1.108 41 E HN 0.453 nan 8.360 nan 0.000 0.401 42 K N 3.421 123.667 120.400 -0.258 0.000 2.339 42 K HA 0.192 4.462 4.320 -0.083 0.000 0.264 42 K C -1.314 175.254 176.600 -0.053 0.000 0.986 42 K CA -0.615 55.603 56.287 -0.116 0.000 0.866 42 K CB 0.786 33.305 32.500 0.031 0.000 1.103 42 K HN 0.318 nan 8.250 nan 0.000 0.441 43 D N 4.889 125.280 120.400 -0.015 0.000 2.349 43 D HA 0.278 4.869 4.640 -0.083 0.000 0.232 43 D C -0.317 175.989 176.300 0.009 0.000 1.071 43 D CA -0.227 53.759 54.000 -0.025 0.000 0.832 43 D CB 1.055 41.882 40.800 0.046 0.000 1.086 43 D HN 0.456 nan 8.370 nan 0.000 0.504 44 I N 3.058 123.580 120.570 -0.080 0.000 2.304 44 I HA 0.147 4.267 4.170 -0.083 0.000 0.291 44 I C -0.350 175.649 176.117 -0.196 0.000 1.018 44 I CA -0.675 60.573 61.300 -0.087 0.000 1.260 44 I CB 0.414 38.367 38.000 -0.078 0.000 1.390 44 I HN 0.164 nan 8.210 nan 0.000 0.475 45 Y N 6.659 126.681 120.300 -0.463 0.000 2.308 45 Y HA 0.513 5.009 4.550 -0.089 0.000 0.329 45 Y C 0.041 175.684 175.900 -0.429 0.000 1.111 45 Y CA -0.362 57.403 58.100 -0.558 0.000 1.179 45 Y CB 1.010 38.723 38.460 -1.245 0.000 1.201 45 Y HN 0.333 nan 8.280 nan 0.000 0.483 46 L N 3.483 124.631 121.223 -0.125 0.000 2.334 46 L HA 0.603 4.893 4.340 -0.083 0.000 0.273 46 L C -0.587 176.319 176.870 0.060 0.000 1.013 46 L CA -0.698 54.124 54.840 -0.030 0.000 0.816 46 L CB 1.855 43.898 42.059 -0.026 0.000 1.278 46 L HN 0.571 nan 8.230 nan 0.000 0.431 47 D N 0.164 120.657 120.400 0.154 0.000 2.639 47 D HA 0.602 5.192 4.640 -0.083 0.000 0.271 47 D C -1.087 175.379 176.300 0.277 0.000 1.254 47 D CA -0.289 53.859 54.000 0.247 0.000 0.810 47 D CB 2.325 43.245 40.800 0.200 0.000 1.351 47 D HN 0.567 nan 8.370 nan 0.000 0.427 48 A N 0.815 123.795 122.820 0.266 0.000 2.296 48 A HA 0.290 4.560 4.320 -0.083 0.000 0.264 48 A C 1.145 178.806 177.584 0.128 0.000 1.097 48 A CA -0.118 51.989 52.037 0.116 0.000 0.811 48 A CB 0.140 19.161 19.000 0.036 0.000 1.072 48 A HN 0.601 nan 8.150 nan 0.000 0.495 49 N N 0.531 119.290 118.700 0.099 0.000 2.149 49 N HA -0.109 4.581 4.740 -0.083 0.000 0.188 49 N C 1.313 176.865 175.510 0.070 0.000 1.019 49 N CA 1.738 54.836 53.050 0.080 0.000 0.857 49 N CB -0.254 38.258 38.487 0.043 0.000 0.997 49 N HN 0.740 nan 8.380 nan 0.000 0.426 50 G N -0.035 108.803 108.800 0.064 0.000 3.591 50 G HA2 0.067 3.978 3.960 -0.083 0.000 0.282 50 G HA3 0.067 3.978 3.960 -0.083 0.000 0.282 50 G C -0.115 174.833 174.900 0.080 0.000 1.238 50 G CA -0.298 44.839 45.100 0.062 0.000 0.993 50 G HN 0.189 nan 8.290 nan 0.000 0.542 51 Q N -0.067 119.797 119.800 0.106 0.000 2.457 51 Q HA -0.217 4.073 4.340 -0.083 0.000 0.283 51 Q C 0.585 176.658 176.000 0.122 0.000 1.234 51 Q CA 0.582 56.461 55.803 0.128 0.000 0.877 51 Q CB -0.673 28.137 28.738 0.120 0.000 1.250 51 Q HN 0.524 nan 8.270 nan 0.000 0.481 52 D N -0.056 120.418 120.400 0.123 0.000 2.133 52 D HA -0.169 4.421 4.640 -0.083 0.000 0.195 52 D C 1.568 177.944 176.300 0.127 0.000 0.997 52 D CA 0.994 55.064 54.000 0.117 0.000 0.840 52 D CB 0.088 40.960 40.800 0.121 0.000 0.947 52 D HN 0.232 nan 8.370 nan 0.000 0.452 53 L N 0.596 121.913 121.223 0.157 0.000 2.072 53 L HA 0.067 4.357 4.340 -0.083 0.000 0.205 53 L C 2.408 179.344 176.870 0.110 0.000 1.079 53 L CA 1.129 56.045 54.840 0.127 0.000 0.752 53 L CB -1.406 40.724 42.059 0.118 0.000 0.906 53 L HN -0.019 nan 8.230 nan 0.000 0.436 54 A N -0.582 122.317 122.820 0.131 0.000 1.940 54 A HA -0.230 4.041 4.320 -0.083 0.000 0.219 54 A C 2.244 179.883 177.584 0.091 0.000 1.176 54 A CA 1.565 53.677 52.037 0.126 0.000 0.631 54 A CB -0.453 18.637 19.000 0.151 0.000 0.814 54 A HN 0.399 nan 8.150 nan 0.000 0.446 55 K N -0.460 119.991 120.400 0.084 0.000 2.442 55 K HA -0.107 4.163 4.320 -0.083 0.000 0.198 55 K C 1.326 177.959 176.600 0.055 0.000 1.044 55 K CA 1.226 57.551 56.287 0.064 0.000 0.948 55 K CB -0.068 32.468 32.500 0.061 0.000 0.762 55 K HN 0.643 nan 8.250 nan 0.000 0.472 56 Q N 0.065 119.901 119.800 0.061 0.000 2.247 56 Q HA 0.092 4.382 4.340 -0.083 0.000 0.204 56 Q C -0.573 175.454 176.000 0.046 0.000 0.872 56 Q CA -0.100 55.733 55.803 0.050 0.000 0.951 56 Q CB 0.812 29.580 28.738 0.050 0.000 1.099 56 Q HN 0.175 nan 8.270 nan 0.000 0.501 57 Q N 0.020 119.851 119.800 0.053 0.000 2.494 57 Q HA -0.197 4.093 4.340 -0.083 0.000 0.272 57 Q C -0.692 175.340 176.000 0.053 0.000 1.145 57 Q CA 0.595 56.430 55.803 0.052 0.000 0.943 57 Q CB -1.644 27.117 28.738 0.038 0.000 1.338 57 Q HN 0.458 nan 8.270 nan 0.000 0.492 58 I N 0.231 120.837 120.570 0.060 0.000 2.441 58 I HA 0.361 4.481 4.170 -0.083 0.000 0.295 58 I C 0.269 176.434 176.117 0.080 0.000 0.994 58 I CA -0.492 60.835 61.300 0.045 0.000 1.144 58 I CB 2.034 40.046 38.000 0.020 0.000 1.314 58 I HN -0.085 nan 8.210 nan 0.000 0.445 59 S N 6.619 122.364 115.700 0.075 0.000 2.532 59 S HA 0.675 5.095 4.470 -0.083 0.000 0.301 59 S C -0.691 173.895 174.600 -0.023 0.000 1.083 59 S CA -0.659 57.616 58.200 0.125 0.000 1.025 59 S CB 1.934 65.290 63.200 0.260 0.000 1.056 59 S HN 0.582 nan 8.310 nan 0.000 0.494 60 M N 3.514 123.072 119.600 -0.069 0.000 2.263 60 M HA 0.622 5.052 4.480 -0.083 0.000 0.295 60 M C -2.110 174.045 176.300 -0.242 0.000 1.028 60 M CA -0.445 54.774 55.300 -0.134 0.000 0.921 60 M CB 1.170 33.706 32.600 -0.107 0.000 1.601 60 M HN 0.429 nan 8.290 nan 0.000 0.440 61 V N 5.753 125.512 119.914 -0.259 0.000 2.735 61 V HA 0.537 4.607 4.120 -0.083 0.000 0.310 61 V C -0.741 175.284 176.094 -0.116 0.000 1.061 61 V CA -0.737 61.334 62.300 -0.383 0.000 0.913 61 V CB 2.208 33.682 31.823 -0.582 0.000 1.005 61 V HN 0.805 nan 8.190 nan 0.000 0.428 62 L N 4.818 125.964 121.223 -0.129 0.000 2.280 62 L HA 0.636 4.926 4.340 -0.083 0.000 0.287 62 L C 0.041 176.860 176.870 -0.084 0.000 1.023 62 L CA -0.332 54.472 54.840 -0.060 0.000 0.819 62 L CB 1.285 43.299 42.059 -0.075 0.000 1.212 62 L HN 0.608 nan 8.230 nan 0.000 0.420 63 R N 3.300 123.763 120.500 -0.061 0.000 2.445 63 R HA 0.454 4.744 4.340 -0.083 0.000 0.308 63 R C -0.909 175.366 176.300 -0.042 0.000 0.961 63 R CA -0.481 55.580 56.100 -0.066 0.000 0.862 63 R CB 1.445 31.699 30.300 -0.076 0.000 1.144 63 R HN 0.578 nan 8.270 nan 0.000 0.447 64 E N 5.183 125.362 120.200 -0.036 0.000 2.176 64 E HA 0.279 4.579 4.350 -0.083 0.000 0.267 64 E C -0.872 175.716 176.600 -0.019 0.000 0.893 64 E CA -0.692 55.698 56.400 -0.017 0.000 0.761 64 E CB 2.310 32.012 29.700 0.004 0.000 1.133 64 E HN 0.481 nan 8.360 nan 0.000 0.409 65 M N 2.569 122.160 119.600 -0.016 0.000 2.243 65 M HA 0.380 4.810 4.480 -0.083 0.000 0.324 65 M C -0.816 175.487 176.300 0.005 0.000 1.031 65 M CA -0.435 54.854 55.300 -0.018 0.000 0.949 65 M CB 1.393 33.971 32.600 -0.036 0.000 1.615 65 M HN 0.323 nan 8.290 nan 0.000 0.430 66 N N 3.430 122.153 118.700 0.038 0.000 2.249 66 N HA 0.446 5.136 4.740 -0.083 0.000 0.296 66 N C -2.209 173.323 175.510 0.036 0.000 1.051 66 N CA -1.324 51.750 53.050 0.041 0.000 0.815 66 N CB 2.357 40.886 38.487 0.071 0.000 1.487 66 N HN 0.374 nan 8.380 nan 0.000 0.475 67 P HA -0.010 nan 4.420 nan 0.000 0.255 67 P C 0.792 178.074 177.300 -0.030 0.000 1.248 67 P CA 0.359 63.453 63.100 -0.011 0.000 0.807 67 P CB 0.209 31.898 31.700 -0.018 0.000 1.150 68 S N -0.230 115.442 115.700 -0.048 0.000 2.465 68 S HA -0.012 4.408 4.470 -0.083 0.000 0.241 68 S C 1.903 176.472 174.600 -0.052 0.000 1.000 68 S CA 1.317 59.473 58.200 -0.075 0.000 0.964 68 S CB -1.714 61.411 63.200 -0.125 0.000 0.763 68 S HN 0.311 nan 8.310 nan 0.000 0.512 69 G N 0.726 109.508 108.800 -0.030 0.000 2.179 69 G HA2 -0.272 3.638 3.960 -0.083 0.000 0.260 69 G HA3 -0.272 3.638 3.960 -0.083 0.000 0.260 69 G C 0.095 174.985 174.900 -0.016 0.000 0.977 69 G CA 0.256 45.345 45.100 -0.019 0.000 0.641 69 G HN 0.637 nan 8.290 nan 0.000 0.533 70 I N 0.706 121.262 120.570 -0.022 0.000 2.648 70 I HA 0.376 4.497 4.170 -0.083 0.000 0.284 70 I C 0.970 177.079 176.117 -0.013 0.000 1.153 70 I CA 0.240 61.531 61.300 -0.015 0.000 1.426 70 I CB 0.602 38.592 38.000 -0.016 0.000 1.381 70 I HN 0.092 nan 8.210 nan 0.000 0.571 71 R N 6.410 126.906 120.500 -0.006 0.000 2.575 71 R HA 0.726 5.016 4.340 -0.083 0.000 0.293 71 R C -1.435 174.869 176.300 0.006 0.000 0.983 71 R CA -0.655 55.442 56.100 -0.005 0.000 0.887 71 R CB 1.857 32.155 30.300 -0.004 0.000 1.184 71 R HN 0.494 nan 8.270 nan 0.000 0.445 72 L N 1.846 123.071 121.223 0.004 0.000 2.381 72 L HA 0.533 4.824 4.340 -0.083 0.000 0.268 72 L C -1.188 175.732 176.870 0.084 0.000 0.997 72 L CA -0.899 53.952 54.840 0.018 0.000 0.818 72 L CB 1.897 43.930 42.059 -0.043 0.000 1.310 72 L HN 0.587 nan 8.230 nan 0.000 0.416 73 W N 5.500 126.737 121.300 -0.105 0.000 2.376 73 W HA 0.679 5.291 4.660 -0.081 0.000 0.312 73 W C -1.387 175.052 176.519 -0.133 0.000 1.060 73 W CA -1.057 56.214 57.345 -0.124 0.000 1.221 73 W CB 0.736 30.131 29.460 -0.107 0.000 1.281 73 W HN 0.207 nan 8.180 nan 0.000 0.456 74 I N 6.962 127.439 120.570 -0.156 0.000 2.465 74 I HA 0.375 4.495 4.170 -0.083 0.000 0.291 74 I C -0.745 175.156 176.117 -0.361 0.000 1.014 74 I CA -1.269 59.849 61.300 -0.304 0.000 1.093 74 I CB 1.944 39.825 38.000 -0.197 0.000 1.267 74 I HN -0.016 nan 8.210 nan 0.000 0.431 75 V N 6.336 126.005 119.914 -0.408 0.000 2.407 75 V HA 0.390 4.460 4.120 -0.083 0.000 0.291 75 V C -0.212 175.757 176.094 -0.209 0.000 1.018 75 V CA -0.769 61.346 62.300 -0.308 0.000 0.842 75 V CB 1.702 33.299 31.823 -0.377 0.000 0.996 75 V HN 0.623 nan 8.190 nan 0.000 0.426 76 K N 3.202 123.523 120.400 -0.132 0.000 2.182 76 K HA 0.796 5.067 4.320 -0.083 0.000 0.262 76 K C 0.409 176.983 176.600 -0.044 0.000 0.957 76 K CA 0.052 56.294 56.287 -0.075 0.000 0.842 76 K CB 2.060 34.546 32.500 -0.024 0.000 1.099 76 K HN 1.043 nan 8.250 nan 0.000 0.438 77 G N 2.790 111.569 108.800 -0.036 0.000 2.631 77 G HA2 -0.157 3.754 3.960 -0.083 0.000 0.504 77 G HA3 -0.157 3.754 3.960 -0.083 0.000 0.504 77 G C -2.973 171.911 174.900 -0.027 0.000 1.306 77 G CA -1.299 43.795 45.100 -0.011 0.000 0.897 77 G HN 0.372 nan 8.290 nan 0.000 0.520 78 P HA 0.457 nan 4.420 nan 0.000 0.267 78 P C 0.945 178.261 177.300 0.027 0.000 1.205 78 P CA 2.032 65.142 63.100 0.017 0.000 0.765 78 P CB 0.697 32.410 31.700 0.021 0.000 0.828 79 G N 2.507 111.324 108.800 0.029 0.000 2.681 79 G HA2 -0.039 3.871 3.960 -0.083 0.000 0.220 79 G HA3 -0.039 3.871 3.960 -0.083 0.000 0.220 79 G C 0.610 175.528 174.900 0.029 0.000 1.353 79 G CA -0.156 44.962 45.100 0.030 0.000 0.872 79 G HN 0.573 nan 8.290 nan 0.000 0.557 80 A N -0.881 121.955 122.820 0.027 0.000 2.275 80 A HA 0.549 4.819 4.320 -0.083 0.000 0.212 80 A C 1.705 179.310 177.584 0.035 0.000 1.201 80 A CA 1.832 53.881 52.037 0.019 0.000 0.843 80 A CB 0.009 19.008 19.000 -0.001 0.000 0.873 80 A HN 0.756 nan 8.150 nan 0.000 0.492 81 E N -0.362 119.877 120.200 0.065 0.000 2.306 81 E HA 0.145 4.445 4.350 -0.083 0.000 0.201 81 E C 0.538 177.222 176.600 0.139 0.000 0.874 81 E CA -0.246 56.223 56.400 0.115 0.000 0.972 81 E CB 0.248 30.037 29.700 0.149 0.000 0.957 81 E HN 0.348 nan 8.360 nan 0.000 0.492 82 R N 0.440 121.001 120.500 0.102 0.000 2.484 82 R HA 0.120 4.411 4.340 -0.083 0.000 0.293 82 R C -0.974 175.279 176.300 -0.079 0.000 1.023 82 R CA 0.259 56.333 56.100 -0.044 0.000 1.037 82 R CB 0.662 30.924 30.300 -0.063 0.000 0.951 82 R HN 0.147 nan 8.270 nan 0.000 0.418 83 C N 3.597 122.813 119.300 -0.140 0.000 2.832 83 C HA 0.302 4.712 4.460 -0.083 0.000 0.383 83 C C -1.218 173.675 174.990 -0.162 0.000 1.046 83 C CA -0.503 58.444 59.018 -0.117 0.000 1.242 83 C CB 1.112 28.828 27.740 -0.039 0.000 1.693 83 C HN 0.874 nan 8.230 nan 0.000 0.497 84 E N 2.998 123.073 120.200 -0.208 0.000 2.317 84 E HA 0.777 5.077 4.350 -0.083 0.000 0.270 84 E C -0.793 175.641 176.600 -0.276 0.000 0.885 84 E CA -0.543 55.717 56.400 -0.233 0.000 0.760 84 E CB 2.286 31.821 29.700 -0.276 0.000 1.227 84 E HN 0.888 nan 8.360 nan 0.000 0.434 85 A N 1.350 124.029 122.820 -0.235 0.000 2.498 85 A HA 0.708 4.978 4.320 -0.083 0.000 0.298 85 A C -1.128 176.342 177.584 -0.190 0.000 1.075 85 A CA -0.638 51.257 52.037 -0.237 0.000 0.714 85 A CB 2.153 21.048 19.000 -0.174 0.000 1.299 85 A HN 0.346 nan 8.150 nan 0.000 0.407 86 S N 0.804 116.416 115.700 -0.148 0.000 2.532 86 S HA 0.489 4.909 4.470 -0.083 0.000 0.299 86 S C -0.562 174.061 174.600 0.039 0.000 1.105 86 S CA -0.609 57.569 58.200 -0.036 0.000 1.018 86 S CB 0.636 63.844 63.200 0.014 0.000 1.021 86 S HN 0.729 nan 8.310 nan 0.000 0.483 87 N N 2.688 121.406 118.700 0.030 0.000 2.458 87 N HA 0.362 5.053 4.740 -0.083 0.000 0.258 87 N C -0.228 175.321 175.510 0.065 0.000 1.219 87 N CA 0.409 53.484 53.050 0.041 0.000 0.902 87 N CB 0.241 38.748 38.487 0.033 0.000 1.076 87 N HN 0.658 nan 8.380 nan 0.000 0.455 88 I N -1.114 119.490 120.570 0.057 0.000 2.689 88 I HA 0.408 4.528 4.170 -0.083 0.000 0.299 88 I C 0.753 176.879 176.117 0.016 0.000 1.059 88 I CA -0.749 60.579 61.300 0.046 0.000 1.055 88 I CB 2.398 40.428 38.000 0.050 0.000 1.243 88 I HN 0.620 nan 8.210 nan 0.000 0.425 89 E N 1.864 122.067 120.200 0.005 0.000 2.340 89 E HA 0.033 4.333 4.350 -0.083 0.000 0.194 89 E C -0.443 176.149 176.600 -0.013 0.000 0.996 89 E CA 0.222 56.621 56.400 -0.002 0.000 0.869 89 E CB 0.387 30.086 29.700 -0.002 0.000 0.835 89 E HN 0.691 nan 8.360 nan 0.000 0.493 90 D N 0.790 121.176 120.400 -0.024 0.000 2.402 90 D HA 0.131 4.721 4.640 -0.083 0.000 0.252 90 D C 0.688 176.957 176.300 -0.052 0.000 1.294 90 D CA -0.527 53.453 54.000 -0.034 0.000 0.948 90 D CB 1.935 42.713 40.800 -0.035 0.000 1.202 90 D HN -0.140 nan 8.370 nan 0.000 0.561 91 V N 2.881 122.767 119.914 -0.046 0.000 2.295 91 V HA -0.231 3.840 4.120 -0.083 0.000 0.246 91 V C 2.497 178.546 176.094 -0.076 0.000 1.049 91 V CA 2.409 64.672 62.300 -0.062 0.000 1.024 91 V CB -0.640 31.157 31.823 -0.044 0.000 0.648 91 V HN 0.699 nan 8.190 nan 0.000 0.447 92 S N 0.487 116.153 115.700 -0.057 0.000 2.383 92 S HA -0.294 4.127 4.470 -0.083 0.000 0.229 92 S C 1.928 176.485 174.600 -0.071 0.000 1.030 92 S CA 1.749 59.916 58.200 -0.055 0.000 1.002 92 S CB -0.407 62.770 63.200 -0.038 0.000 0.829 92 S HN 0.506 nan 8.310 nan 0.000 0.467 93 K N 1.792 122.147 120.400 -0.075 0.000 2.002 93 K HA 0.061 4.331 4.320 -0.083 0.000 0.209 93 K C 1.952 178.475 176.600 -0.129 0.000 1.048 93 K CA 1.807 58.043 56.287 -0.085 0.000 0.930 93 K CB -1.179 31.278 32.500 -0.072 0.000 0.714 93 K HN 0.269 nan 8.250 nan 0.000 0.438 94 V N 1.373 121.188 119.914 -0.166 0.000 2.332 94 V HA -0.262 3.808 4.120 -0.083 0.000 0.248 94 V C 2.650 178.574 176.094 -0.282 0.000 1.055 94 V CA 2.280 64.411 62.300 -0.281 0.000 1.038 94 V CB -0.629 30.976 31.823 -0.364 0.000 0.651 94 V HN 0.537 nan 8.190 nan 0.000 0.450 95 Q N -0.351 119.328 119.800 -0.201 0.000 2.096 95 Q HA -0.243 4.047 4.340 -0.083 0.000 0.204 95 Q C 2.468 178.395 176.000 -0.123 0.000 0.982 95 Q CA 2.134 57.844 55.803 -0.156 0.000 0.850 95 Q CB -0.237 28.440 28.738 -0.101 0.000 0.901 95 Q HN 0.604 nan 8.270 nan 0.000 0.422 96 S N -0.482 115.156 115.700 -0.103 0.000 2.356 96 S HA -0.154 4.266 4.470 -0.083 0.000 0.223 96 S C 1.912 176.457 174.600 -0.091 0.000 1.032 96 S CA 1.466 59.621 58.200 -0.075 0.000 1.005 96 S CB -0.146 63.017 63.200 -0.062 0.000 0.867 96 S HN 0.438 nan 8.310 nan 0.000 0.449 97 M N 0.715 120.241 119.600 -0.122 0.000 2.086 97 M HA -0.076 4.354 4.480 -0.083 0.000 0.261 97 M C 2.095 178.322 176.300 -0.122 0.000 1.067 97 M CA 1.443 56.667 55.300 -0.127 0.000 1.116 97 M CB -0.557 31.944 32.600 -0.164 0.000 1.348 97 M HN 0.317 nan 8.290 nan 0.000 0.407 98 L N -0.304 120.822 121.223 -0.162 0.000 2.083 98 L HA -0.173 4.117 4.340 -0.083 0.000 0.209 98 L C 2.835 179.659 176.870 -0.077 0.000 1.083 98 L CA 1.067 55.865 54.840 -0.070 0.000 0.752 98 L CB -0.964 41.011 42.059 -0.141 0.000 0.899 98 L HN 0.315 nan 8.230 nan 0.000 0.433 99 A N -0.303 122.423 122.820 -0.157 0.000 1.902 99 A HA -0.206 4.065 4.320 -0.083 0.000 0.217 99 A C 2.366 179.844 177.584 -0.176 0.000 1.181 99 A CA 2.303 54.182 52.037 -0.262 0.000 0.623 99 A CB -0.924 18.028 19.000 -0.080 0.000 0.818 99 A HN 0.379 nan 8.150 nan 0.000 0.443 100 T N 0.580 115.078 114.554 -0.094 0.000 2.759 100 T HA -0.112 4.189 4.350 -0.083 0.000 0.269 100 T C 1.547 176.192 174.700 -0.090 0.000 1.042 100 T CA 1.529 63.590 62.100 -0.065 0.000 1.140 100 T CB -0.369 68.470 68.868 -0.048 0.000 0.864 100 T HN 0.405 nan 8.240 nan 0.000 0.455 101 L N 0.003 121.161 121.223 -0.109 0.000 2.554 101 L HA 0.248 4.539 4.340 -0.083 0.000 0.226 101 L C 1.967 178.594 176.870 -0.406 0.000 1.137 101 L CA 0.509 55.264 54.840 -0.142 0.000 0.863 101 L CB -0.304 41.781 42.059 0.043 0.000 0.985 101 L HN 0.516 nan 8.230 nan 0.000 0.451 102 G N -1.217 107.320 108.800 -0.438 0.000 2.163 102 G HA2 -0.263 3.647 3.960 -0.083 0.000 0.213 102 G HA3 -0.263 3.647 3.960 -0.083 0.000 0.213 102 G C -0.131 174.337 174.900 -0.720 0.000 0.991 102 G CA -0.619 44.187 45.100 -0.491 0.000 0.653 102 G HN 0.271 nan 8.290 nan 0.000 0.518 103 Y N 1.974 122.036 120.300 -0.397 0.000 2.326 103 Y HA 0.717 5.218 4.550 -0.082 0.000 0.337 103 Y C 0.905 176.460 175.900 -0.575 0.000 1.023 103 Y CA -0.680 57.223 58.100 -0.328 0.000 1.143 103 Y CB 0.999 39.361 38.460 -0.164 0.000 1.183 103 Y HN 0.208 nan 8.280 nan 0.000 0.485 104 H N 2.329 121.461 119.070 0.103 0.000 2.821 104 H HA 0.303 4.809 4.556 -0.084 0.000 0.373 104 H C -2.707 172.633 175.328 0.020 0.000 1.165 104 H CA -2.512 53.559 56.048 0.039 0.000 1.154 104 H CB 2.051 31.823 29.762 0.016 0.000 1.765 104 H HN 0.360 nan 8.280 nan 0.000 0.549 105 P HA 0.019 nan 4.420 nan 0.000 0.262 105 P C -0.119 177.195 177.300 0.022 0.000 1.182 105 P CA 0.421 63.531 63.100 0.016 0.000 0.761 105 P CB 0.745 32.449 31.700 0.006 0.000 0.795 106 A N 3.703 126.486 122.820 -0.062 0.000 1.999 106 A HA 0.488 4.759 4.320 -0.083 0.000 0.200 106 A C 0.176 177.799 177.584 0.066 0.000 1.363 106 A CA 0.712 52.761 52.037 0.020 0.000 0.844 106 A CB -0.076 18.944 19.000 0.033 0.000 0.954 106 A HN 0.572 nan 8.150 nan 0.000 0.481 107 F N -3.727 116.145 119.950 -0.130 0.000 2.807 107 F HA 0.650 5.126 4.527 -0.086 0.000 0.316 107 F C -1.074 174.584 175.800 -0.236 0.000 1.162 107 F CA -0.826 56.954 58.000 -0.367 0.000 0.910 107 F CB 0.731 39.125 39.000 -1.010 0.000 1.314 107 F HN -0.228 nan 8.300 nan 0.000 0.454 108 T N 2.474 116.989 114.554 -0.065 0.000 2.861 108 T HA 0.720 5.020 4.350 -0.083 0.000 0.287 108 T C -0.843 173.910 174.700 0.089 0.000 1.003 108 T CA -0.494 61.621 62.100 0.026 0.000 0.977 108 T CB 1.629 70.513 68.868 0.027 0.000 0.996 108 T HN 0.602 nan 8.240 nan 0.000 0.448 109 I N 2.608 123.284 120.570 0.175 0.000 2.436 109 I HA 0.406 4.527 4.170 -0.083 0.000 0.289 109 I C 0.012 176.179 176.117 0.082 0.000 1.010 109 I CA -0.732 60.664 61.300 0.160 0.000 1.098 109 I CB 1.859 40.007 38.000 0.247 0.000 1.266 109 I HN 0.508 nan 8.210 nan 0.000 0.434 110 E N 6.807 127.029 120.200 0.036 0.000 2.212 110 E HA 0.585 4.885 4.350 -0.083 0.000 0.268 110 E C -1.070 175.480 176.600 -0.082 0.000 0.902 110 E CA -0.956 55.422 56.400 -0.037 0.000 0.779 110 E CB 2.934 32.697 29.700 0.106 0.000 1.172 110 E HN 0.522 nan 8.360 nan 0.000 0.409 111 K N 1.213 121.512 120.400 -0.168 0.000 2.555 111 K HA 0.382 4.652 4.320 -0.083 0.000 0.279 111 K C -1.313 175.252 176.600 -0.059 0.000 0.986 111 K CA -0.982 55.242 56.287 -0.105 0.000 0.880 111 K CB 1.714 34.107 32.500 -0.178 0.000 1.474 111 K HN 0.281 nan 8.250 nan 0.000 0.433 112 Q N 1.445 121.283 119.800 0.064 0.000 2.257 112 Q HA 0.339 4.629 4.340 -0.083 0.000 0.255 112 Q C -1.293 174.765 176.000 0.096 0.000 0.920 112 Q CA -0.508 55.356 55.803 0.101 0.000 0.927 112 Q CB 1.505 30.340 28.738 0.162 0.000 1.229 112 Q HN 0.558 nan 8.270 nan 0.000 0.433 113 R N 1.953 122.497 120.500 0.074 0.000 2.628 113 R HA 0.655 4.945 4.340 -0.083 0.000 0.288 113 R C -1.397 174.954 176.300 0.084 0.000 0.980 113 R CA -0.402 55.756 56.100 0.098 0.000 0.891 113 R CB 1.734 32.082 30.300 0.080 0.000 1.188 113 R HN 0.691 nan 8.270 nan 0.000 0.450 114 S N 4.006 119.780 115.700 0.124 0.000 2.513 114 S HA 0.604 5.024 4.470 -0.083 0.000 0.299 114 S C -0.687 173.979 174.600 0.110 0.000 1.087 114 S CA -0.650 57.591 58.200 0.069 0.000 1.012 114 S CB 1.312 64.594 63.200 0.137 0.000 1.044 114 S HN 0.482 nan 8.310 nan 0.000 0.485 115 I N 2.657 123.209 120.570 -0.030 0.000 2.466 115 I HA 0.463 4.583 4.170 -0.083 0.000 0.289 115 I C -1.424 174.563 176.117 -0.217 0.000 1.026 115 I CA -0.626 60.717 61.300 0.071 0.000 1.078 115 I CB 1.452 39.593 38.000 0.235 0.000 1.249 115 I HN 0.578 nan 8.210 nan 0.000 0.429 116 Y N 4.603 124.904 120.300 0.002 0.000 2.562 116 Y HA 0.584 5.083 4.550 -0.086 0.000 0.343 116 Y C -0.580 175.303 175.900 -0.029 0.000 1.025 116 Y CA -0.680 57.386 58.100 -0.056 0.000 1.082 116 Y CB 2.042 40.573 38.460 0.117 0.000 1.264 116 Y HN 0.298 nan 8.280 nan 0.000 0.478 117 F N 1.178 121.262 119.950 0.223 0.000 2.469 117 F HA 0.666 5.141 4.527 -0.086 0.000 0.332 117 F C -0.723 175.189 175.800 0.186 0.000 1.103 117 F CA -1.213 56.819 58.000 0.052 0.000 0.979 117 F CB 1.667 40.554 39.000 -0.188 0.000 1.137 117 F HN -0.022 nan 8.300 nan 0.000 0.463 118 V N 3.015 123.158 119.914 0.383 0.000 2.447 118 V HA 0.533 4.604 4.120 -0.083 0.000 0.292 118 V C 0.511 176.747 176.094 0.236 0.000 1.021 118 V CA -0.313 62.181 62.300 0.323 0.000 0.850 118 V CB 0.766 32.846 31.823 0.428 0.000 1.005 118 V HN 1.104 nan 8.190 nan 0.000 0.426 119 G N 5.484 114.401 108.800 0.195 0.000 2.672 119 G HA2 -0.366 3.544 3.960 -0.083 0.000 0.324 119 G HA3 -0.366 3.544 3.960 -0.083 0.000 0.324 119 G C 0.965 175.860 174.900 -0.009 0.000 1.286 119 G CA 1.027 46.177 45.100 0.083 0.000 1.004 119 G HN 1.014 nan 8.290 nan 0.000 0.548 120 K N 0.173 120.424 120.400 -0.249 0.000 2.486 120 K HA 0.279 4.549 4.320 -0.083 0.000 0.194 120 K C 0.482 176.817 176.600 -0.441 0.000 1.033 120 K CA 0.411 56.414 56.287 -0.474 0.000 1.004 120 K CB 0.039 32.156 32.500 -0.638 0.000 0.798 120 K HN 0.289 nan 8.250 nan 0.000 0.495 121 F N 3.021 122.909 119.950 -0.104 0.000 2.379 121 F HA 0.206 4.681 4.527 -0.087 0.000 0.332 121 F C 0.921 176.767 175.800 0.077 0.000 1.096 121 F CA -1.047 56.860 58.000 -0.155 0.000 1.105 121 F CB 0.729 39.394 39.000 -0.558 0.000 1.189 121 F HN 0.085 nan 8.300 nan 0.000 0.515 122 H N 1.197 120.415 119.070 0.247 0.000 2.492 122 H HA 0.653 5.160 4.556 -0.082 0.000 0.345 122 H C -1.371 174.118 175.328 0.269 0.000 1.136 122 H CA -1.114 55.114 56.048 0.300 0.000 1.202 122 H CB 1.572 31.527 29.762 0.322 0.000 1.524 122 H HN 0.498 nan 8.280 nan 0.000 0.506 123 I N 2.692 123.476 120.570 0.356 0.000 2.362 123 I HA 0.171 4.292 4.170 -0.083 0.000 0.289 123 I C -0.061 176.258 176.117 0.336 0.000 0.994 123 I CA -0.185 61.264 61.300 0.247 0.000 1.158 123 I CB 1.936 40.043 38.000 0.179 0.000 1.315 123 I HN 0.560 nan 8.210 nan 0.000 0.451 124 T N 5.669 120.402 114.554 0.298 0.000 2.779 124 T HA 0.570 4.871 4.350 -0.083 0.000 0.280 124 T C -0.303 174.575 174.700 0.297 0.000 0.987 124 T CA -0.527 61.765 62.100 0.320 0.000 0.966 124 T CB 1.492 70.556 68.868 0.327 0.000 0.933 124 T HN 0.175 nan 8.240 nan 0.000 0.442 125 V N 4.147 124.246 119.914 0.308 0.000 2.378 125 V HA 0.457 4.527 4.120 -0.083 0.000 0.288 125 V C -0.635 175.627 176.094 0.280 0.000 1.016 125 V CA -0.872 61.606 62.300 0.297 0.000 0.840 125 V CB 1.618 33.623 31.823 0.302 0.000 0.994 125 V HN 0.814 nan 8.190 nan 0.000 0.431 126 D N 1.767 122.359 120.400 0.320 0.000 2.342 126 D HA 0.492 5.083 4.640 -0.083 0.000 0.243 126 D C -0.965 175.529 176.300 0.324 0.000 1.019 126 D CA -0.369 53.801 54.000 0.284 0.000 0.864 126 D CB 2.182 43.160 40.800 0.296 0.000 1.315 126 D HN 0.689 nan 8.370 nan 0.000 0.468 127 H N 0.686 119.842 119.070 0.143 0.000 2.547 127 H HA 0.592 5.100 4.556 -0.080 0.000 0.342 127 H C -1.503 173.872 175.328 0.078 0.000 1.048 127 H CA -0.530 55.596 56.048 0.131 0.000 1.204 127 H CB 0.683 30.500 29.762 0.093 0.000 1.493 127 H HN 0.075 nan 8.280 nan 0.000 0.511 128 L N 4.131 125.101 121.223 -0.421 0.000 2.362 128 L HA 0.309 4.599 4.340 -0.083 0.000 0.275 128 L C 1.453 178.113 176.870 -0.350 0.000 0.998 128 L CA -0.400 54.272 54.840 -0.280 0.000 0.820 128 L CB 2.024 43.960 42.059 -0.205 0.000 1.270 128 L HN 0.814 nan 8.230 nan 0.000 0.415 129 T N 1.453 115.933 114.554 -0.123 0.000 2.592 129 T HA -0.220 4.080 4.350 -0.083 0.000 0.267 129 T C 1.603 176.294 174.700 -0.014 0.000 1.060 129 T CA 2.179 64.270 62.100 -0.015 0.000 1.167 129 T CB -0.357 68.545 68.868 0.057 0.000 0.863 129 T HN 0.912 nan 8.240 nan 0.000 0.431 130 G N -0.139 108.661 108.800 -0.001 0.000 2.511 130 G HA2 0.105 4.015 3.960 -0.083 0.000 0.217 130 G HA3 0.105 4.015 3.960 -0.083 0.000 0.217 130 G C 1.409 176.323 174.900 0.024 0.000 1.133 130 G CA 0.128 45.239 45.100 0.019 0.000 0.792 130 G HN 0.443 nan 8.290 nan 0.000 0.539 131 L N -0.934 120.302 121.223 0.022 0.000 2.470 131 L HA 0.385 4.675 4.340 -0.083 0.000 0.219 131 L C 1.545 178.447 176.870 0.053 0.000 1.071 131 L CA 0.587 55.491 54.840 0.107 0.000 0.850 131 L CB 0.196 42.403 42.059 0.247 0.000 1.040 131 L HN 0.426 nan 8.230 nan 0.000 0.475 132 G N -0.018 108.730 108.800 -0.087 0.000 2.416 132 G HA2 -0.161 3.749 3.960 -0.083 0.000 0.203 132 G HA3 -0.161 3.749 3.960 -0.083 0.000 0.203 132 G C -1.414 173.389 174.900 -0.162 0.000 1.227 132 G CA -0.645 44.379 45.100 -0.127 0.000 1.041 132 G HN 0.049 nan 8.290 nan 0.000 0.546 133 D N 0.171 120.457 120.400 -0.190 0.000 2.185 133 D HA 0.734 5.324 4.640 -0.083 0.000 0.247 133 D C -0.735 175.330 176.300 -0.392 0.000 1.027 133 D CA 0.273 54.250 54.000 -0.037 0.000 0.861 133 D CB 1.592 42.451 40.800 0.098 0.000 1.202 133 D HN 0.225 nan 8.370 nan 0.000 0.453 134 F N 0.250 120.320 119.950 0.200 0.000 2.599 134 F HA 0.627 5.109 4.527 -0.074 0.000 0.311 134 F C -0.109 175.825 175.800 0.223 0.000 1.076 134 F CA -0.926 57.208 58.000 0.223 0.000 0.937 134 F CB 1.990 41.163 39.000 0.287 0.000 1.282 134 F HN 0.297 nan 8.300 nan 0.000 0.460 135 A N 1.480 124.546 122.820 0.410 0.000 2.422 135 A HA 0.712 4.983 4.320 -0.083 0.000 0.302 135 A C -1.501 176.273 177.584 0.316 0.000 1.041 135 A CA -0.585 51.633 52.037 0.301 0.000 0.708 135 A CB 1.829 20.944 19.000 0.193 0.000 1.257 135 A HN 0.786 nan 8.150 nan 0.000 0.414 136 E N 2.211 122.554 120.200 0.238 0.000 2.234 136 E HA 0.541 4.841 4.350 -0.083 0.000 0.266 136 E C -1.336 175.338 176.600 0.122 0.000 0.877 136 E CA -0.662 55.856 56.400 0.196 0.000 0.758 136 E CB 1.080 30.875 29.700 0.158 0.000 1.170 136 E HN 0.506 nan 8.360 nan 0.000 0.415 137 I N 3.122 123.760 120.570 0.114 0.000 2.331 137 I HA 0.603 4.723 4.170 -0.083 0.000 0.292 137 I C 0.062 176.191 176.117 0.019 0.000 0.998 137 I CA -0.417 60.912 61.300 0.048 0.000 1.267 137 I CB 0.556 38.602 38.000 0.076 0.000 1.386 137 I HN 0.624 nan 8.210 nan 0.000 0.476 138 A N 7.245 129.995 122.820 -0.117 0.000 2.587 138 A HA 0.897 5.167 4.320 -0.083 0.000 0.293 138 A C -1.344 176.106 177.584 -0.224 0.000 1.087 138 A CA -0.555 51.359 52.037 -0.204 0.000 0.692 138 A CB 2.362 21.172 19.000 -0.317 0.000 1.291 138 A HN 0.659 nan 8.150 nan 0.000 0.407 139 I N 0.895 121.442 120.570 -0.038 0.000 2.692 139 I HA 0.478 4.598 4.170 -0.083 0.000 0.293 139 I C -1.093 175.081 176.117 0.094 0.000 1.200 139 I CA -0.881 60.425 61.300 0.010 0.000 1.036 139 I CB 1.701 39.628 38.000 -0.122 0.000 1.258 139 I HN 0.695 nan 8.210 nan 0.000 0.421 140 M N 4.929 124.608 119.600 0.133 0.000 2.314 140 M HA 0.383 4.814 4.480 -0.083 0.000 0.342 140 M C -0.266 176.061 176.300 0.044 0.000 1.171 140 M CA -0.081 55.291 55.300 0.120 0.000 1.098 140 M CB 1.455 34.147 32.600 0.153 0.000 1.559 140 M HN 0.664 nan 8.290 nan 0.000 0.459 141 T N -0.132 114.476 114.554 0.090 0.000 2.868 141 T HA 0.269 4.569 4.350 -0.083 0.000 0.306 141 T C -0.211 174.585 174.700 0.161 0.000 1.224 141 T CA -0.521 61.624 62.100 0.076 0.000 1.012 141 T CB 1.360 70.253 68.868 0.043 0.000 1.221 141 T HN 0.637 nan 8.240 nan 0.000 0.499 142 D N 1.191 121.655 120.400 0.108 0.000 2.349 142 D HA 0.144 4.735 4.640 -0.083 0.000 0.214 142 D C -0.376 176.045 176.300 0.201 0.000 1.063 142 D CA 0.260 54.342 54.000 0.138 0.000 0.847 142 D CB 0.514 41.340 40.800 0.043 0.000 0.933 142 D HN 0.471 nan 8.370 nan 0.000 0.513 143 D N 0.052 120.527 120.400 0.125 0.000 2.453 143 D HA 0.298 4.888 4.640 -0.083 0.000 0.238 143 D C 0.919 177.157 176.300 -0.104 0.000 1.088 143 D CA -0.512 53.508 54.000 0.032 0.000 0.854 143 D CB 1.491 42.287 40.800 -0.007 0.000 1.076 143 D HN -0.105 nan 8.370 nan 0.000 0.533 144 A N 2.823 125.526 122.820 -0.196 0.000 2.024 144 A HA -0.173 4.097 4.320 -0.083 0.000 0.220 144 A C 2.061 179.489 177.584 -0.261 0.000 1.164 144 A CA 2.183 53.931 52.037 -0.482 0.000 0.643 144 A CB -0.752 18.024 19.000 -0.374 0.000 0.806 144 A HN 0.661 nan 8.150 nan 0.000 0.451 145 T N -2.143 112.327 114.554 -0.139 0.000 2.833 145 T HA -0.163 4.137 4.350 -0.083 0.000 0.269 145 T C 1.505 176.149 174.700 -0.094 0.000 1.054 145 T CA 1.590 63.633 62.100 -0.095 0.000 1.135 145 T CB -0.424 68.410 68.868 -0.057 0.000 0.869 145 T HN 0.603 nan 8.240 nan 0.000 0.466 146 E N 0.600 120.741 120.200 -0.099 0.000 2.418 146 E HA 0.088 4.388 4.350 -0.083 0.000 0.197 146 E C 1.982 178.530 176.600 -0.087 0.000 1.026 146 E CA 0.202 56.554 56.400 -0.080 0.000 0.862 146 E CB -0.284 29.373 29.700 -0.070 0.000 0.799 146 E HN 0.593 nan 8.360 nan 0.000 0.518 147 L N 0.935 122.079 121.223 -0.132 0.000 2.127 147 L HA -0.230 4.061 4.340 -0.083 0.000 0.211 147 L C 1.899 178.733 176.870 -0.060 0.000 1.089 147 L CA 0.848 55.618 54.840 -0.116 0.000 0.757 147 L CB -0.437 41.513 42.059 -0.182 0.000 0.899 147 L HN 0.051 nan 8.230 nan 0.000 0.434 148 D N 0.526 120.893 120.400 -0.055 0.000 2.103 148 D HA -0.240 4.350 4.640 -0.083 0.000 0.190 148 D C 2.092 178.387 176.300 -0.009 0.000 0.997 148 D CA 1.546 55.530 54.000 -0.028 0.000 0.833 148 D CB -0.124 40.659 40.800 -0.029 0.000 0.961 148 D HN 0.272 nan 8.370 nan 0.000 0.447 149 K N 0.501 120.893 120.400 -0.013 0.000 2.026 149 K HA -0.100 4.170 4.320 -0.083 0.000 0.208 149 K C 2.384 178.997 176.600 0.022 0.000 1.048 149 K CA 0.854 57.143 56.287 0.003 0.000 0.929 149 K CB -0.214 32.280 32.500 -0.010 0.000 0.713 149 K HN 0.076 nan 8.250 nan 0.000 0.439 150 L N 0.616 121.845 121.223 0.010 0.000 2.093 150 L HA -0.139 4.151 4.340 -0.083 0.000 0.208 150 L C 2.590 179.506 176.870 0.076 0.000 1.085 150 L CA 1.131 55.993 54.840 0.036 0.000 0.755 150 L CB -0.320 41.741 42.059 0.004 0.000 0.904 150 L HN 0.188 nan 8.230 nan 0.000 0.435 151 K N 0.552 120.981 120.400 0.048 0.000 2.097 151 K HA -0.110 4.160 4.320 -0.083 0.000 0.205 151 K C 2.071 178.716 176.600 0.074 0.000 1.050 151 K CA 1.308 57.630 56.287 0.058 0.000 0.938 151 K CB -0.168 32.349 32.500 0.028 0.000 0.718 151 K HN 0.220 nan 8.250 nan 0.000 0.442 152 A N 0.872 123.729 122.820 0.063 0.000 1.902 152 A HA -0.201 4.069 4.320 -0.083 0.000 0.217 152 A C 1.944 179.590 177.584 0.104 0.000 1.181 152 A CA 1.888 53.967 52.037 0.068 0.000 0.623 152 A CB -0.563 18.468 19.000 0.050 0.000 0.818 152 A HN 0.490 nan 8.150 nan 0.000 0.443 153 E N -0.960 119.323 120.200 0.138 0.000 2.110 153 E HA -0.177 4.123 4.350 -0.083 0.000 0.193 153 E C 2.046 178.805 176.600 0.265 0.000 0.988 153 E CA 1.170 57.706 56.400 0.227 0.000 0.804 153 E CB -0.358 29.501 29.700 0.266 0.000 0.745 153 E HN 0.683 nan 8.360 nan 0.000 0.458 154 C N 0.413 119.861 119.300 0.246 0.000 2.429 154 C HA -0.094 4.317 4.460 -0.083 0.000 0.277 154 C C 2.660 177.713 174.990 0.105 0.000 1.262 154 C CA 0.739 59.860 59.018 0.171 0.000 1.733 154 C CB -0.730 27.114 27.740 0.173 0.000 2.010 154 C HN 0.354 nan 8.230 nan 0.000 0.483 155 R N 1.745 122.312 120.500 0.112 0.000 2.083 155 R HA -0.109 4.181 4.340 -0.083 0.000 0.237 155 R C 1.635 177.976 176.300 0.068 0.000 1.137 155 R CA 2.105 58.265 56.100 0.100 0.000 0.951 155 R CB -0.962 29.389 30.300 0.085 0.000 0.851 155 R HN 0.468 nan 8.270 nan 0.000 0.434 156 D N -0.468 119.976 120.400 0.073 0.000 2.123 156 D HA -0.204 4.386 4.640 -0.083 0.000 0.196 156 D C 1.722 178.038 176.300 0.028 0.000 0.992 156 D CA 1.461 55.496 54.000 0.058 0.000 0.833 156 D CB -0.397 40.457 40.800 0.091 0.000 0.954 156 D HN 0.286 nan 8.370 nan 0.000 0.455 157 F N 1.287 121.129 119.950 -0.179 0.000 2.146 157 F HA -0.078 4.396 4.527 -0.088 0.000 0.298 157 F C 2.264 177.946 175.800 -0.196 0.000 1.096 157 F CA 1.340 59.151 58.000 -0.316 0.000 1.275 157 F CB 0.021 38.468 39.000 -0.921 0.000 1.008 157 F HN -0.070 nan 8.300 nan 0.000 0.480 158 A N 0.536 123.283 122.820 -0.122 0.000 1.902 158 A HA -0.224 4.046 4.320 -0.083 0.000 0.217 158 A C 2.012 179.478 177.584 -0.196 0.000 1.181 158 A CA 1.981 53.902 52.037 -0.194 0.000 0.623 158 A CB -0.926 18.070 19.000 -0.008 0.000 0.818 158 A HN 0.485 nan 8.150 nan 0.000 0.443 159 N N -0.048 118.584 118.700 -0.113 0.000 2.084 159 N HA -0.135 4.555 4.740 -0.083 0.000 0.190 159 N C 2.044 177.476 175.510 -0.130 0.000 1.030 159 N CA 2.351 55.346 53.050 -0.092 0.000 0.849 159 N CB -0.895 37.569 38.487 -0.038 0.000 1.012 159 N HN 0.706 nan 8.380 nan 0.000 0.423 160 T N -1.653 112.802 114.554 -0.164 0.000 2.821 160 T HA -0.103 4.197 4.350 -0.083 0.000 0.267 160 T C 1.945 176.485 174.700 -0.267 0.000 1.046 160 T CA 0.618 62.605 62.100 -0.190 0.000 1.139 160 T CB -0.760 68.009 68.868 -0.165 0.000 0.871 160 T HN 0.145 nan 8.240 nan 0.000 0.454 161 F N 2.518 122.125 119.950 -0.572 0.000 2.171 161 F HA 0.219 4.701 4.527 -0.076 0.000 0.300 161 F C 1.974 177.555 175.800 -0.364 0.000 1.090 161 F CA 1.489 59.145 58.000 -0.573 0.000 1.293 161 F CB -0.274 38.283 39.000 -0.738 0.000 1.013 161 F HN 0.477 nan 8.300 nan 0.000 0.486 162 G N -0.017 108.709 108.800 -0.123 0.000 2.205 162 G HA2 -0.181 3.730 3.960 -0.083 0.000 0.180 162 G HA3 -0.181 3.730 3.960 -0.083 0.000 0.180 162 G C -0.082 174.736 174.900 -0.136 0.000 1.004 162 G CA -0.051 44.966 45.100 -0.139 0.000 0.670 162 G HN 0.245 nan 8.290 nan 0.000 0.496 163 L N 1.634 122.721 121.223 -0.227 0.000 2.281 163 L HA 0.491 4.782 4.340 -0.083 0.000 0.285 163 L C 0.605 177.156 176.870 -0.532 0.000 1.074 163 L CA -0.272 54.211 54.840 -0.594 0.000 0.817 163 L CB 1.176 42.482 42.059 -1.255 0.000 1.168 163 L HN 0.204 nan 8.230 nan 0.000 0.434 164 Q N 1.832 121.485 119.800 -0.246 0.000 2.266 164 Q HA 0.234 4.524 4.340 -0.083 0.000 0.261 164 Q C 0.942 177.105 176.000 0.272 0.000 0.985 164 Q CA -0.746 55.072 55.803 0.025 0.000 0.873 164 Q CB 2.718 31.465 28.738 0.015 0.000 1.306 164 Q HN 0.456 nan 8.270 nan 0.000 0.447 165 V N 1.520 121.579 119.914 0.242 0.000 2.370 165 V HA -0.317 3.753 4.120 -0.083 0.000 0.252 165 V C 1.223 177.410 176.094 0.156 0.000 1.068 165 V CA 2.066 64.497 62.300 0.218 0.000 1.061 165 V CB -0.366 31.528 31.823 0.118 0.000 0.656 165 V HN 0.801 nan 8.190 nan 0.000 0.455 166 D N -0.467 120.005 120.400 0.120 0.000 2.265 166 D HA -0.169 4.421 4.640 -0.083 0.000 0.208 166 D C 2.042 178.407 176.300 0.109 0.000 0.977 166 D CA 1.092 55.145 54.000 0.088 0.000 0.871 166 D CB -0.073 40.764 40.800 0.061 0.000 0.925 166 D HN 0.499 nan 8.370 nan 0.000 0.485 167 Q N -0.268 119.646 119.800 0.190 0.000 2.219 167 Q HA 0.129 4.420 4.340 -0.083 0.000 0.209 167 Q C 0.157 176.293 176.000 0.227 0.000 0.854 167 Q CA -0.121 55.808 55.803 0.210 0.000 0.960 167 Q CB 0.583 29.462 28.738 0.236 0.000 1.116 167 Q HN 0.240 nan 8.270 nan 0.000 0.500 168 Q N 1.064 120.935 119.800 0.119 0.000 2.349 168 Q HA -0.012 4.278 4.340 -0.083 0.000 0.287 168 Q C -0.617 175.320 176.000 -0.106 0.000 1.044 168 Q CA 0.433 56.106 55.803 -0.218 0.000 0.918 168 Q CB 0.535 29.096 28.738 -0.295 0.000 1.242 168 Q HN -0.109 nan 8.270 nan 0.000 0.405 169 E N 5.488 125.601 120.200 -0.146 0.000 2.402 169 E HA 0.250 4.550 4.350 -0.083 0.000 0.244 169 E C -2.270 174.256 176.600 -0.124 0.000 0.945 169 E CA -2.092 54.285 56.400 -0.039 0.000 0.774 169 E CB 1.133 30.924 29.700 0.152 0.000 1.296 169 E HN 0.383 nan 8.360 nan 0.000 0.414 170 P HA -0.038 nan 4.420 nan 0.000 0.229 170 P C -0.142 177.084 177.300 -0.124 0.000 1.160 170 P CA 0.325 63.349 63.100 -0.126 0.000 0.777 170 P CB 0.403 32.048 31.700 -0.092 0.000 0.814 171 R N 0.918 121.346 120.500 -0.120 0.000 2.539 171 R HA 0.286 4.576 4.340 -0.083 0.000 0.275 171 R C 1.079 177.247 176.300 -0.220 0.000 1.077 171 R CA -0.241 55.783 56.100 -0.127 0.000 1.097 171 R CB 0.469 30.715 30.300 -0.089 0.000 1.018 171 R HN 0.149 nan 8.270 nan 0.000 0.483 172 S N 1.132 116.718 115.700 -0.189 0.000 2.608 172 S HA 0.015 4.435 4.470 -0.083 0.000 0.261 172 S C 0.973 175.418 174.600 -0.257 0.000 1.314 172 S CA -0.415 57.631 58.200 -0.256 0.000 0.992 172 S CB 0.335 63.483 63.200 -0.087 0.000 0.935 172 S HN 0.605 nan 8.310 nan 0.000 0.564 173 Y N 1.146 121.402 120.300 -0.073 0.000 2.224 173 Y HA -0.146 4.385 4.550 -0.032 0.000 0.289 173 Y C 2.897 178.768 175.900 -0.048 0.000 1.146 173 Y CA 1.489 59.536 58.100 -0.088 0.000 1.182 173 Y CB -0.336 38.094 38.460 -0.050 0.000 0.983 173 Y HN 0.739 nan 8.280 nan 0.000 0.524 174 R N 0.706 121.265 120.500 0.098 0.000 2.096 174 R HA -0.194 4.096 4.340 -0.083 0.000 0.235 174 R C 1.796 178.052 176.300 -0.072 0.000 1.127 174 R CA 1.806 57.892 56.100 -0.023 0.000 0.968 174 R CB -0.687 29.556 30.300 -0.095 0.000 0.861 174 R HN 0.380 nan 8.270 nan 0.000 0.440 175 Q N 0.980 120.747 119.800 -0.055 0.000 2.050 175 Q HA -0.053 4.237 4.340 -0.083 0.000 0.202 175 Q C 2.320 178.269 176.000 -0.085 0.000 0.980 175 Q CA 1.702 57.460 55.803 -0.076 0.000 0.840 175 Q CB -0.141 28.560 28.738 -0.063 0.000 0.898 175 Q HN 0.380 nan 8.270 nan 0.000 0.424 176 L N 0.148 121.338 121.223 -0.055 0.000 2.131 176 L HA -0.179 4.111 4.340 -0.083 0.000 0.210 176 L C 1.906 178.738 176.870 -0.064 0.000 1.092 176 L CA 0.861 55.683 54.840 -0.030 0.000 0.759 176 L CB -0.158 41.918 42.059 0.029 0.000 0.903 176 L HN 0.247 nan 8.230 nan 0.000 0.435 177 L N -0.948 120.212 121.223 -0.105 0.000 2.585 177 L HA 0.236 4.526 4.340 -0.083 0.000 0.226 177 L C 1.197 177.729 176.870 -0.563 0.000 1.113 177 L CA 0.358 55.062 54.840 -0.227 0.000 0.876 177 L CB -0.006 42.012 42.059 -0.067 0.000 1.072 177 L HN 0.396 nan 8.230 nan 0.000 0.468 178 G N 0.133 108.658 108.800 -0.460 0.000 2.204 178 G HA2 -0.271 3.640 3.960 -0.083 0.000 0.244 178 G HA3 -0.271 3.640 3.960 -0.083 0.000 0.244 178 G C -0.188 174.268 174.900 -0.740 0.000 1.062 178 G CA -0.231 44.562 45.100 -0.512 0.000 0.798 178 G HN 0.121 nan 8.290 nan 0.000 0.496 179 F N 0.000 119.691 119.950 -0.432 0.000 2.286 179 F HA 0.000 4.473 4.527 -0.089 0.000 0.279 179 F CA 0.000 57.550 58.000 -0.751 0.000 1.383 179 F CB 0.000 37.967 39.000 -1.722 0.000 1.145 179 F HN 0.000 nan 8.300 nan 0.000 0.574