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 2go4_1_B DATA FIRST_RESID 2 DATA SEQUENCE GLEKTVKEKL SFEGVGIHTG EYSKLIIHPE KEGTGIRFFK NGVYIPARHE DATA SEQUENCE FVVHTNHSTD LGXXXXXFKG QRIKTVEHIL SVLHLLEITN VTIEVIGNEI DATA SEQUENCE PILDGSGWEF YEAIRKNXIL NQNREIDYFV VEEPIIVEDE GRLIKAEPSD DATA SEQUENCE TLEVTYEGEF KNXXXFLGRQ KFTFXXXVEG NEEEIVLART FAFDWEIEHI DATA SEQUENCE KKVGLGKGGS LKNTLVLGKD KVYNPEGLRY ENEPVRHKVF DLIGDLYLLG DATA SEQUENCE SPVKGKFYSF RGGHSLNVKL VKELAKKQ 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.991 174.900 0.152 0.000 0.946 2 G CA 0.000 45.248 45.100 0.246 0.000 0.502 3 L N 0.826 122.103 121.223 0.091 0.000 2.379 3 L HA 0.469 4.809 4.340 -0.000 0.000 0.269 3 L C 0.794 177.677 176.870 0.021 0.000 1.084 3 L CA -0.941 53.928 54.840 0.048 0.000 0.802 3 L CB 1.263 43.347 42.059 0.041 0.000 1.175 3 L HN 0.524 nan 8.230 nan 0.000 0.448 4 E N 1.574 121.774 120.200 0.001 0.000 2.404 4 E HA 0.204 4.553 4.350 -0.000 0.000 0.261 4 E C -0.890 175.713 176.600 0.006 0.000 1.074 4 E CA 0.061 56.455 56.400 -0.011 0.000 0.917 4 E CB 0.863 30.554 29.700 -0.015 0.000 0.965 4 E HN 0.412 nan 8.360 nan 0.000 0.433 5 K N 0.543 120.949 120.400 0.009 0.000 2.480 5 K HA 0.525 4.845 4.320 -0.000 0.000 0.258 5 K C -0.433 176.171 176.600 0.008 0.000 0.990 5 K CA -0.677 55.617 56.287 0.013 0.000 0.857 5 K CB 2.360 34.873 32.500 0.022 0.000 1.384 5 K HN 0.373 nan 8.250 nan 0.000 0.446 6 T N -0.605 113.951 114.554 0.004 0.000 2.618 6 T HA 0.521 4.871 4.350 -0.000 0.000 0.293 6 T C -1.533 173.166 174.700 -0.001 0.000 1.093 6 T CA -0.626 61.473 62.100 -0.002 0.000 1.061 6 T CB 1.312 70.177 68.868 -0.004 0.000 1.498 6 T HN 0.397 nan 8.240 nan 0.000 0.494 7 V N 1.387 121.299 119.914 -0.003 0.000 2.612 7 V HA 0.628 4.748 4.120 -0.000 0.000 0.301 7 V C 1.204 177.297 176.094 -0.003 0.000 1.046 7 V CA -0.604 61.694 62.300 -0.004 0.000 0.946 7 V CB 1.396 33.216 31.823 -0.005 0.000 1.003 7 V HN 0.914 nan 8.190 nan 0.000 0.459 8 K N 1.493 121.889 120.400 -0.006 0.000 2.097 8 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 8 K C 0.403 177.000 176.600 -0.004 0.000 1.049 8 K CA 1.939 58.223 56.287 -0.005 0.000 0.933 8 K CB 0.125 32.620 32.500 -0.009 0.000 0.717 8 K HN 0.989 nan 8.250 nan 0.000 0.442 9 E N 0.139 120.334 120.200 -0.009 0.000 2.430 9 E HA 0.172 4.522 4.350 -0.000 0.000 0.279 9 E C -1.516 175.070 176.600 -0.023 0.000 1.003 9 E CA -1.216 55.179 56.400 -0.009 0.000 0.801 9 E CB 0.864 30.554 29.700 -0.016 0.000 1.313 9 E HN -0.051 nan 8.360 nan 0.000 0.459 10 K N 1.594 121.980 120.400 -0.023 0.000 2.451 10 K HA 0.222 4.542 4.320 -0.000 0.000 0.280 10 K C -0.727 175.794 176.600 -0.132 0.000 1.020 10 K CA -0.088 56.142 56.287 -0.095 0.000 1.008 10 K CB 0.366 32.804 32.500 -0.103 0.000 0.917 10 K HN 0.419 nan 8.250 nan 0.000 0.478 11 L N 2.271 123.398 121.223 -0.160 0.000 2.334 11 L HA 0.338 4.678 4.340 -0.000 0.000 0.276 11 L C -0.398 176.276 176.870 -0.328 0.000 1.014 11 L CA -0.918 53.789 54.840 -0.223 0.000 0.815 11 L CB 2.148 44.150 42.059 -0.095 0.000 1.268 11 L HN 0.718 nan 8.230 nan 0.000 0.428 12 S N 1.798 117.182 115.700 -0.527 0.000 2.482 12 S HA 0.781 5.251 4.470 -0.000 0.000 0.303 12 S C -1.040 173.110 174.600 -0.749 0.000 1.091 12 S CA -0.407 57.535 58.200 -0.430 0.000 1.057 12 S CB 1.094 64.161 63.200 -0.222 0.000 1.031 12 S HN 0.289 nan 8.310 nan 0.000 0.485 13 F N 1.681 121.669 119.950 0.064 0.000 2.574 13 F HA 0.474 5.001 4.527 0.000 0.000 0.313 13 F C 0.112 175.952 175.800 0.067 0.000 1.130 13 F CA -0.736 57.337 58.000 0.122 0.000 0.936 13 F CB 1.841 41.024 39.000 0.304 0.000 1.219 13 F HN 0.593 nan 8.300 nan 0.000 0.445 14 E N 1.494 121.814 120.200 0.199 0.000 2.408 14 E HA 0.932 5.282 4.350 -0.000 0.000 0.275 14 E C -0.659 175.968 176.600 0.044 0.000 0.935 14 E CA -1.358 55.063 56.400 0.036 0.000 0.775 14 E CB 2.944 32.706 29.700 0.102 0.000 1.277 14 E HN 0.883 nan 8.360 nan 0.000 0.455 15 G N -0.106 108.611 108.800 -0.138 0.000 2.337 15 G HA2 0.254 4.214 3.960 -0.000 0.000 0.298 15 G HA3 0.254 4.214 3.960 -0.000 0.000 0.298 15 G C -1.568 173.288 174.900 -0.073 0.000 1.335 15 G CA -0.380 44.732 45.100 0.019 0.000 0.875 15 G HN 0.635 nan 8.290 nan 0.000 0.579 16 V N 0.225 120.160 119.914 0.034 0.000 2.732 16 V HA 0.672 4.792 4.120 -0.000 0.000 0.297 16 V C 1.189 177.264 176.094 -0.031 0.000 1.060 16 V CA 0.698 63.008 62.300 0.017 0.000 1.038 16 V CB 1.292 33.143 31.823 0.046 0.000 1.003 16 V HN 1.711 nan 8.190 nan 0.000 0.481 17 G N 4.422 113.198 108.800 -0.041 0.000 2.372 17 G HA2 0.343 4.303 3.960 -0.000 0.000 0.283 17 G HA3 0.343 4.303 3.960 -0.000 0.000 0.283 17 G C 0.638 175.489 174.900 -0.082 0.000 1.177 17 G CA -0.264 44.801 45.100 -0.058 0.000 0.842 17 G HN 0.944 nan 8.290 nan 0.000 0.503 18 I N 1.091 121.569 120.570 -0.153 0.000 2.454 18 I HA -0.167 4.003 4.170 -0.000 0.000 0.254 18 I C 1.836 177.792 176.117 -0.268 0.000 1.156 18 I CA 1.083 62.237 61.300 -0.243 0.000 1.433 18 I CB 0.210 37.995 38.000 -0.357 0.000 1.082 18 I HN 0.562 nan 8.210 nan 0.000 0.432 19 H N -0.760 118.268 119.070 -0.069 0.000 2.439 19 H HA 0.043 4.598 4.556 -0.000 0.000 0.299 19 H C 2.343 177.626 175.328 -0.076 0.000 1.033 19 H CA 1.801 57.801 56.048 -0.080 0.000 1.348 19 H CB -0.465 29.247 29.762 -0.083 0.000 1.449 19 H HN 0.391 nan 8.280 nan 0.000 0.544 20 T N -2.256 112.330 114.554 0.053 0.000 3.023 20 T HA 0.101 4.451 4.350 -0.000 0.000 0.266 20 T C 1.911 176.611 174.700 0.000 0.000 1.093 20 T CA 1.178 63.283 62.100 0.009 0.000 1.129 20 T CB -0.233 68.631 68.868 -0.007 0.000 0.899 20 T HN 0.497 nan 8.240 nan 0.000 0.491 21 G N 1.231 110.028 108.800 -0.004 0.000 2.220 21 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.269 21 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.269 21 G C -0.123 174.789 174.900 0.019 0.000 0.977 21 G CA 0.455 45.554 45.100 -0.002 0.000 0.634 21 G HN 0.698 nan 8.290 nan 0.000 0.539 22 E N -0.736 119.477 120.200 0.021 0.000 2.319 22 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 22 E C -0.181 176.465 176.600 0.076 0.000 1.050 22 E CA -0.928 55.503 56.400 0.051 0.000 0.878 22 E CB 0.913 30.632 29.700 0.032 0.000 1.066 22 E HN 0.368 nan 8.360 nan 0.000 0.406 23 Y N 1.632 121.933 120.300 0.003 0.000 2.319 23 Y HA 0.269 4.819 4.550 -0.000 0.000 0.328 23 Y C -0.471 175.441 175.900 0.020 0.000 1.133 23 Y CA -0.185 57.922 58.100 0.013 0.000 1.265 23 Y CB 0.677 39.145 38.460 0.012 0.000 1.218 23 Y HN 0.522 nan 8.280 nan 0.000 0.508 24 S N 5.145 120.376 115.700 -0.781 0.000 2.651 24 S HA 0.646 5.116 4.470 -0.000 0.000 0.279 24 S C -1.525 172.685 174.600 -0.650 0.000 1.148 24 S CA -1.300 56.570 58.200 -0.550 0.000 0.837 24 S CB 2.268 65.340 63.200 -0.213 0.000 1.138 24 S HN 0.755 nan 8.310 nan 0.000 0.478 25 K N 0.455 120.689 120.400 -0.277 0.000 2.464 25 K HA 0.657 4.977 4.320 -0.000 0.000 0.253 25 K C -1.894 174.713 176.600 0.012 0.000 0.933 25 K CA -0.789 55.430 56.287 -0.113 0.000 0.801 25 K CB 1.528 34.009 32.500 -0.032 0.000 1.271 25 K HN 0.738 nan 8.250 nan 0.000 0.430 26 L N 4.563 125.840 121.223 0.090 0.000 2.346 26 L HA 0.563 4.902 4.340 -0.000 0.000 0.274 26 L C -0.998 175.919 176.870 0.078 0.000 1.007 26 L CA -1.230 53.683 54.840 0.121 0.000 0.818 26 L CB 1.679 43.863 42.059 0.208 0.000 1.284 26 L HN 0.594 nan 8.230 nan 0.000 0.424 27 I N 3.949 124.519 120.570 0.000 0.000 2.476 27 I HA 0.327 4.497 4.170 -0.000 0.000 0.281 27 I C -0.196 175.761 176.117 -0.267 0.000 1.040 27 I CA 0.026 61.224 61.300 -0.169 0.000 1.094 27 I CB 1.581 39.441 38.000 -0.234 0.000 1.219 27 I HN 0.319 nan 8.210 nan 0.000 0.450 28 I N 5.650 126.097 120.570 -0.205 0.000 2.322 28 I HA 0.212 4.382 4.170 -0.000 0.000 0.292 28 I C -0.079 175.892 176.117 -0.243 0.000 1.060 28 I CA -0.274 60.929 61.300 -0.161 0.000 1.309 28 I CB 0.067 38.046 38.000 -0.036 0.000 1.415 28 I HN 0.432 nan 8.210 nan 0.000 0.492 29 H N 6.888 125.933 119.070 -0.043 0.000 2.458 29 H HA 0.366 4.922 4.556 -0.000 0.000 0.330 29 H C -2.325 172.975 175.328 -0.046 0.000 1.111 29 H CA -2.268 53.752 56.048 -0.047 0.000 1.245 29 H CB 1.657 31.382 29.762 -0.062 0.000 1.456 29 H HN 0.244 nan 8.280 nan 0.000 0.488 30 P HA 0.060 nan 4.420 nan 0.000 0.271 30 P C -0.049 177.265 177.300 0.022 0.000 1.216 30 P CA 0.148 63.270 63.100 0.037 0.000 0.776 30 P CB 1.133 32.850 31.700 0.028 0.000 0.881 31 E N 1.514 121.715 120.200 0.000 0.000 2.392 31 E HA 0.274 4.624 4.350 -0.000 0.000 0.269 31 E C -0.293 176.296 176.600 -0.018 0.000 0.924 31 E CA -0.855 55.537 56.400 -0.013 0.000 0.784 31 E CB 1.842 31.531 29.700 -0.019 0.000 1.292 31 E HN 0.404 nan 8.360 nan 0.000 0.447 32 K N 0.199 120.584 120.400 -0.025 0.000 2.127 32 K HA 0.398 4.718 4.320 -0.000 0.000 0.240 32 K C -0.223 176.363 176.600 -0.024 0.000 1.024 32 K CA -0.606 55.668 56.287 -0.023 0.000 0.918 32 K CB 0.507 32.992 32.500 -0.025 0.000 1.108 32 K HN 0.068 nan 8.250 nan 0.000 0.485 33 E N -0.266 119.922 120.200 -0.019 0.000 2.467 33 E HA 0.067 4.417 4.350 -0.000 0.000 0.264 33 E C 0.912 177.498 176.600 -0.023 0.000 1.020 33 E CA 1.821 58.210 56.400 -0.018 0.000 0.945 33 E CB -0.003 29.689 29.700 -0.012 0.000 0.942 33 E HN 0.839 nan 8.360 nan 0.000 0.449 34 G N 1.948 110.733 108.800 -0.024 0.000 2.205 34 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.269 34 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.269 34 G C 1.209 176.086 174.900 -0.037 0.000 0.977 34 G CA 0.981 46.065 45.100 -0.027 0.000 0.652 34 G HN 0.547 nan 8.290 nan 0.000 0.539 35 T N 0.166 114.693 114.554 -0.044 0.000 2.812 35 T HA 0.379 4.729 4.350 -0.000 0.000 0.264 35 T C 1.935 176.594 174.700 -0.068 0.000 1.042 35 T CA 2.143 64.209 62.100 -0.056 0.000 1.140 35 T CB -0.417 68.420 68.868 -0.052 0.000 0.870 35 T HN 2.210 nan 8.240 nan 0.000 0.445 36 G N 0.984 109.741 108.800 -0.072 0.000 2.698 36 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.225 36 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.225 36 G C -0.942 173.871 174.900 -0.144 0.000 1.345 36 G CA -0.782 44.255 45.100 -0.105 0.000 0.871 36 G HN 0.300 nan 8.290 nan 0.000 0.540 37 I N 2.107 122.542 120.570 -0.225 0.000 2.354 37 I HA 0.619 4.789 4.170 -0.000 0.000 0.292 37 I C 0.603 176.546 176.117 -0.290 0.000 0.989 37 I CA -0.441 60.682 61.300 -0.295 0.000 1.188 37 I CB 1.263 38.997 38.000 -0.444 0.000 1.342 37 I HN 0.918 nan 8.210 nan 0.000 0.457 38 R N 5.557 125.890 120.500 -0.279 0.000 2.668 38 R HA 0.524 4.864 4.340 -0.000 0.000 0.272 38 R C -2.038 174.111 176.300 -0.252 0.000 1.019 38 R CA -0.561 55.424 56.100 -0.192 0.000 0.894 38 R CB 1.230 31.529 30.300 -0.001 0.000 1.228 38 R HN 0.156 nan 8.270 nan 0.000 0.460 39 F N 1.346 121.258 119.950 -0.063 0.000 2.378 39 F HA 0.588 5.115 4.527 -0.000 0.000 0.325 39 F C -0.052 175.721 175.800 -0.045 0.000 1.097 39 F CA -0.664 57.305 58.000 -0.052 0.000 1.079 39 F CB 1.162 40.106 39.000 -0.093 0.000 1.240 39 F HN 0.465 nan 8.300 nan 0.000 0.519 40 F N 2.985 122.912 119.950 -0.038 0.000 2.536 40 F HA 0.506 5.033 4.527 -0.000 0.000 0.322 40 F C -0.946 174.783 175.800 -0.117 0.000 1.144 40 F CA -0.731 57.116 58.000 -0.255 0.000 0.924 40 F CB 1.105 39.834 39.000 -0.453 0.000 1.181 40 F HN 0.370 nan 8.300 nan 0.000 0.438 41 K N 5.004 124.898 120.400 -0.844 0.000 2.535 41 K HA 0.290 4.610 4.320 -0.000 0.000 0.251 41 K C -0.752 175.443 176.600 -0.675 0.000 0.942 41 K CA -0.631 55.315 56.287 -0.569 0.000 0.798 41 K CB 1.214 33.558 32.500 -0.261 0.000 1.267 41 K HN 0.738 nan 8.250 nan 0.000 0.434 42 N N 2.635 121.058 118.700 -0.462 0.000 2.678 42 N HA -0.241 4.499 4.740 -0.000 0.000 0.268 42 N C 0.612 175.912 175.510 -0.351 0.000 1.010 42 N CA 1.709 54.581 53.050 -0.295 0.000 0.784 42 N CB -1.069 37.314 38.487 -0.172 0.000 0.905 42 N HN 1.094 nan 8.380 nan 0.000 0.552 43 G N -2.765 105.724 108.800 -0.519 0.000 2.245 43 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.264 43 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.264 43 G C 0.150 174.926 174.900 -0.207 0.000 0.985 43 G CA 0.584 45.574 45.100 -0.184 0.000 0.625 43 G HN 0.508 nan 8.290 nan 0.000 0.536 44 V N 0.429 120.065 119.914 -0.462 0.000 2.532 44 V HA 0.642 4.762 4.120 -0.000 0.000 0.295 44 V C -0.209 175.787 176.094 -0.163 0.000 1.041 44 V CA -1.049 61.166 62.300 -0.141 0.000 0.926 44 V CB 1.541 33.319 31.823 -0.074 0.000 0.992 44 V HN 0.197 nan 8.190 nan 0.000 0.457 45 Y N 4.013 124.378 120.300 0.109 0.000 2.335 45 Y HA 0.585 5.135 4.550 -0.000 0.000 0.339 45 Y C 0.230 176.135 175.900 0.009 0.000 0.987 45 Y CA -0.496 57.683 58.100 0.131 0.000 1.140 45 Y CB 1.258 39.802 38.460 0.140 0.000 1.173 45 Y HN 0.422 nan 8.280 nan 0.000 0.486 46 I N 6.877 127.476 120.570 0.048 0.000 2.354 46 I HA 0.331 4.500 4.170 -0.000 0.000 0.286 46 I C -2.551 173.387 176.117 -0.299 0.000 1.007 46 I CA -2.350 58.824 61.300 -0.209 0.000 1.167 46 I CB 1.479 39.432 38.000 -0.078 0.000 1.320 46 I HN 0.336 nan 8.210 nan 0.000 0.458 47 P HA 0.057 nan 4.420 nan 0.000 0.271 47 P C -0.190 176.933 177.300 -0.295 0.000 1.216 47 P CA -0.295 62.489 63.100 -0.527 0.000 0.771 47 P CB 0.833 32.135 31.700 -0.664 0.000 0.864 48 A N 4.928 127.681 122.820 -0.112 0.000 3.048 48 A HA 0.143 4.463 4.320 -0.000 0.000 0.264 48 A C 0.302 177.866 177.584 -0.034 0.000 1.796 48 A CA 0.156 52.193 52.037 0.001 0.000 1.445 48 A CB -0.896 18.046 19.000 -0.096 0.000 1.074 48 A HN 0.442 nan 8.150 nan 0.000 0.621 49 R N -0.033 120.516 120.500 0.081 0.000 2.837 49 R HA 0.348 4.688 4.340 -0.000 0.000 0.271 49 R C 0.876 177.270 176.300 0.156 0.000 0.993 49 R CA -0.784 55.400 56.100 0.141 0.000 0.931 49 R CB 0.843 31.241 30.300 0.164 0.000 1.206 49 R HN 0.702 nan 8.270 nan 0.000 0.474 50 H N 1.050 120.147 119.070 0.045 0.000 2.422 50 H HA -0.086 4.469 4.556 -0.000 0.000 0.298 50 H C 0.374 175.673 175.328 -0.048 0.000 1.098 50 H CA 1.511 57.559 56.048 0.001 0.000 1.315 50 H CB 0.141 29.884 29.762 -0.033 0.000 1.382 50 H HN 0.599 nan 8.280 nan 0.000 0.523 51 E N 0.600 120.363 120.200 -0.729 0.000 2.267 51 E HA -0.097 4.253 4.350 -0.000 0.000 0.197 51 E C 0.849 177.027 176.600 -0.704 0.000 0.998 51 E CA 1.122 57.077 56.400 -0.742 0.000 0.830 51 E CB -0.310 28.795 29.700 -0.992 0.000 0.751 51 E HN 0.559 nan 8.360 nan 0.000 0.491 52 F N -0.569 119.271 119.950 -0.183 0.000 2.664 52 F HA 0.165 4.691 4.527 -0.000 0.000 0.303 52 F C 0.372 176.137 175.800 -0.058 0.000 1.092 52 F CA -0.424 57.508 58.000 -0.114 0.000 1.305 52 F CB 0.336 39.248 39.000 -0.147 0.000 1.054 52 F HN -0.258 nan 8.300 nan 0.000 0.565 53 V N 1.866 121.821 119.914 0.068 0.000 2.637 53 V HA 0.046 4.166 4.120 -0.000 0.000 0.296 53 V C 1.054 177.170 176.094 0.037 0.000 1.046 53 V CA 0.260 62.587 62.300 0.045 0.000 1.066 53 V CB 1.257 33.101 31.823 0.035 0.000 0.968 53 V HN 0.239 nan 8.190 nan 0.000 0.483 54 V N 0.955 120.897 119.914 0.046 0.000 3.451 54 V HA 0.468 4.588 4.120 -0.000 0.000 0.288 54 V C 0.115 176.274 176.094 0.110 0.000 1.502 54 V CA 0.229 62.565 62.300 0.060 0.000 1.026 54 V CB -0.311 31.548 31.823 0.059 0.000 0.840 54 V HN 0.909 nan 8.190 nan 0.000 0.437 55 H N 0.409 119.457 119.070 -0.037 0.000 3.085 55 H HA 0.627 5.183 4.556 -0.000 0.000 0.356 55 H C 0.042 175.336 175.328 -0.057 0.000 1.178 55 H CA 0.633 56.654 56.048 -0.046 0.000 1.214 55 H CB 2.357 32.082 29.762 -0.062 0.000 1.881 55 H HN 0.144 nan 8.280 nan 0.000 0.538 56 T N 0.240 114.494 114.554 -0.501 0.000 3.332 56 T HA 0.280 4.630 4.350 -0.000 0.000 0.304 56 T C -0.289 174.225 174.700 -0.311 0.000 0.971 56 T CA -0.563 61.373 62.100 -0.274 0.000 0.954 56 T CB -0.766 68.032 68.868 -0.117 0.000 1.175 56 T HN 0.591 nan 8.240 nan 0.000 0.519 57 N N 2.750 121.056 118.700 -0.656 0.000 2.439 57 N HA 0.277 5.017 4.740 -0.000 0.000 0.249 57 N C -0.311 175.152 175.510 -0.079 0.000 1.003 57 N CA -0.824 51.991 53.050 -0.391 0.000 0.942 57 N CB 0.265 38.576 38.487 -0.294 0.000 1.115 57 N HN 0.259 nan 8.380 nan 0.000 0.505 58 H N -1.034 118.110 119.070 0.123 0.000 3.641 58 H HA -0.200 4.356 4.556 -0.000 0.000 0.193 58 H C -0.278 175.203 175.328 0.255 0.000 1.013 58 H CA 1.296 57.452 56.048 0.179 0.000 1.212 58 H CB -1.611 28.190 29.762 0.066 0.000 1.089 58 H HN 0.720 nan 8.280 nan 0.000 0.339 59 S N -1.781 114.009 115.700 0.149 0.000 2.707 59 S HA 0.389 4.859 4.470 -0.000 0.000 0.270 59 S C -0.710 173.668 174.600 -0.370 0.000 1.031 59 S CA -0.386 57.727 58.200 -0.145 0.000 0.866 59 S CB 2.318 65.591 63.200 0.120 0.000 1.114 59 S HN 0.144 nan 8.310 nan 0.000 0.465 60 T N 2.437 116.708 114.554 -0.473 0.000 2.770 60 T HA 0.652 5.002 4.350 -0.000 0.000 0.283 60 T C -1.555 173.050 174.700 -0.159 0.000 0.988 60 T CA -0.514 61.410 62.100 -0.293 0.000 0.957 60 T CB 0.817 69.514 68.868 -0.285 0.000 0.930 60 T HN 0.566 nan 8.240 nan 0.000 0.443 61 D N 2.799 123.154 120.400 -0.075 0.000 2.350 61 D HA 0.541 5.180 4.640 -0.000 0.000 0.245 61 D C -0.297 175.964 176.300 -0.066 0.000 1.036 61 D CA -0.483 53.470 54.000 -0.078 0.000 0.848 61 D CB 1.982 42.768 40.800 -0.023 0.000 1.307 61 D HN 0.317 nan 8.370 nan 0.000 0.469 62 L N 0.636 121.785 121.223 -0.124 0.000 2.342 62 L HA 0.840 5.179 4.340 -0.000 0.000 0.271 62 L C 0.715 177.568 176.870 -0.027 0.000 1.008 62 L CA -0.722 54.082 54.840 -0.060 0.000 0.818 62 L CB 2.175 44.155 42.059 -0.133 0.000 1.296 62 L HN 0.462 nan 8.230 nan 0.000 0.427 70 K N 4.009 124.126 120.400 -0.471 0.000 3.156 70 K HA -0.159 4.160 4.320 -0.000 0.000 0.266 70 K C 0.871 177.357 176.600 -0.190 0.000 0.966 70 K CA 1.263 57.291 56.287 -0.433 0.000 0.719 70 K CB -1.850 30.294 32.500 -0.592 0.000 1.333 70 K HN 1.905 nan 8.250 nan 0.000 0.468 71 G N -0.611 108.125 108.800 -0.107 0.000 2.184 71 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 71 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 71 G C -0.191 174.672 174.900 -0.062 0.000 0.975 71 G CA 0.469 45.526 45.100 -0.072 0.000 0.642 71 G HN 0.335 nan 8.290 nan 0.000 0.536 72 Q N 0.235 120.003 119.800 -0.052 0.000 2.333 72 Q HA 0.615 4.955 4.340 -0.000 0.000 0.265 72 Q C 0.347 176.325 176.000 -0.037 0.000 0.989 72 Q CA -0.252 55.515 55.803 -0.061 0.000 0.842 72 Q CB 1.480 30.165 28.738 -0.090 0.000 1.262 72 Q HN 0.627 nan 8.270 nan 0.000 0.451 73 R N 1.960 122.423 120.500 -0.061 0.000 2.711 73 R HA 0.747 5.087 4.340 -0.000 0.000 0.284 73 R C -0.213 176.019 176.300 -0.113 0.000 0.968 73 R CA -0.664 55.395 56.100 -0.069 0.000 0.924 73 R CB 1.787 32.049 30.300 -0.063 0.000 1.162 73 R HN 0.474 nan 8.270 nan 0.000 0.465 74 I N 2.175 122.650 120.570 -0.159 0.000 2.468 74 I HA 0.298 4.468 4.170 -0.000 0.000 0.285 74 I C -0.452 175.532 176.117 -0.221 0.000 1.039 74 I CA -0.797 60.369 61.300 -0.223 0.000 1.074 74 I CB 1.995 39.764 38.000 -0.385 0.000 1.228 74 I HN 0.362 nan 8.210 nan 0.000 0.436 75 K N 3.646 123.951 120.400 -0.158 0.000 2.144 75 K HA 0.460 4.780 4.320 -0.000 0.000 0.270 75 K C -0.077 176.449 176.600 -0.122 0.000 1.005 75 K CA -0.367 55.850 56.287 -0.115 0.000 0.932 75 K CB 1.030 33.496 32.500 -0.056 0.000 1.021 75 K HN 0.656 nan 8.250 nan 0.000 0.462 76 T N -0.218 114.269 114.554 -0.111 0.000 3.501 76 T HA -0.098 4.252 4.350 -0.000 0.000 0.411 76 T C 0.666 175.269 174.700 -0.162 0.000 0.766 76 T CA 0.699 62.713 62.100 -0.144 0.000 2.129 76 T CB -1.730 67.062 68.868 -0.126 0.000 1.711 76 T HN 0.596 nan 8.240 nan 0.000 0.712 77 V N -0.709 119.096 119.914 -0.182 0.000 3.608 77 V HA 0.030 4.149 4.120 -0.000 0.000 0.269 77 V C 2.402 178.503 176.094 0.012 0.000 1.245 77 V CA 1.028 63.252 62.300 -0.127 0.000 1.138 77 V CB -0.007 31.630 31.823 -0.311 0.000 0.841 77 V HN 0.797 nan 8.190 nan 0.000 0.451 78 E N 1.367 121.548 120.200 -0.031 0.000 2.085 78 E HA -0.325 4.024 4.350 -0.000 0.000 0.194 78 E C 1.878 178.565 176.600 0.146 0.000 0.994 78 E CA 2.321 58.751 56.400 0.050 0.000 0.801 78 E CB -0.928 28.822 29.700 0.084 0.000 0.743 78 E HN 0.838 nan 8.360 nan 0.000 0.453 79 H N -0.064 119.074 119.070 0.114 0.000 2.363 79 H HA -0.016 4.540 4.556 -0.000 0.000 0.301 79 H C 2.277 177.754 175.328 0.248 0.000 1.074 79 H CA 0.815 57.023 56.048 0.267 0.000 1.354 79 H CB 0.131 30.222 29.762 0.548 0.000 1.397 79 H HN 0.150 nan 8.280 nan 0.000 0.516 80 I N 1.155 121.875 120.570 0.251 0.000 2.286 80 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 80 I C 2.013 178.128 176.117 -0.004 0.000 1.104 80 I CA 1.090 62.321 61.300 -0.115 0.000 1.397 80 I CB -0.291 37.488 38.000 -0.367 0.000 1.072 80 I HN 0.169 nan 8.210 nan 0.000 0.417 81 L N -0.522 120.749 121.223 0.080 0.000 2.042 81 L HA -0.234 4.105 4.340 -0.000 0.000 0.210 81 L C 2.682 179.626 176.870 0.125 0.000 1.076 81 L CA 1.738 56.664 54.840 0.143 0.000 0.749 81 L CB -0.848 41.303 42.059 0.154 0.000 0.893 81 L HN 0.318 nan 8.230 nan 0.000 0.432 82 S N -0.406 115.242 115.700 -0.087 0.000 2.348 82 S HA -0.163 4.307 4.470 -0.000 0.000 0.221 82 S C 1.975 176.485 174.600 -0.149 0.000 1.033 82 S CA 1.449 59.453 58.200 -0.328 0.000 1.010 82 S CB -0.147 62.372 63.200 -1.135 0.000 0.891 82 S HN 0.181 nan 8.310 nan 0.000 0.442 83 V N 2.236 122.163 119.914 0.021 0.000 2.332 83 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 83 V C 2.411 178.597 176.094 0.153 0.000 1.055 83 V CA 1.887 64.323 62.300 0.227 0.000 1.038 83 V CB -0.688 31.346 31.823 0.353 0.000 0.651 83 V HN 0.475 nan 8.190 nan 0.000 0.450 84 L N -0.803 120.486 121.223 0.110 0.000 2.046 84 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 84 L C 2.533 179.469 176.870 0.110 0.000 1.077 84 L CA 2.220 57.143 54.840 0.139 0.000 0.747 84 L CB -0.834 41.343 42.059 0.197 0.000 0.896 84 L HN 0.479 nan 8.230 nan 0.000 0.432 85 H N 0.096 119.044 119.070 -0.203 0.000 2.387 85 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 85 H C 2.380 177.534 175.328 -0.290 0.000 1.090 85 H CA 1.116 56.743 56.048 -0.703 0.000 1.332 85 H CB 0.243 29.552 29.762 -0.756 0.000 1.386 85 H HN 0.246 nan 8.280 nan 0.000 0.516 86 L N 0.404 121.585 121.223 -0.070 0.000 2.141 86 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 86 L C 1.901 178.846 176.870 0.125 0.000 1.094 86 L CA 0.603 55.441 54.840 -0.003 0.000 0.763 86 L CB 0.034 42.133 42.059 0.066 0.000 0.908 86 L HN 0.352 nan 8.230 nan 0.000 0.437 87 L N -0.882 120.415 121.223 0.123 0.000 2.607 87 L HA 0.079 4.419 4.340 -0.000 0.000 0.228 87 L C 0.414 177.331 176.870 0.078 0.000 1.123 87 L CA 0.044 54.944 54.840 0.100 0.000 0.890 87 L CB -0.079 42.005 42.059 0.042 0.000 1.103 87 L HN 0.245 nan 8.230 nan 0.000 0.468 88 E N 0.493 120.738 120.200 0.076 0.000 2.637 88 E HA -0.213 4.136 4.350 -0.000 0.000 0.265 88 E C -0.120 176.527 176.600 0.079 0.000 1.073 88 E CA 0.176 56.623 56.400 0.078 0.000 0.778 88 E CB -1.020 28.741 29.700 0.101 0.000 1.362 88 E HN 0.254 nan 8.360 nan 0.000 0.413 89 I N 1.513 122.141 120.570 0.097 0.000 2.452 89 I HA -0.003 4.167 4.170 -0.000 0.000 0.287 89 I C 1.985 178.183 176.117 0.134 0.000 1.079 89 I CA 0.967 62.317 61.300 0.083 0.000 1.387 89 I CB 0.522 38.558 38.000 0.060 0.000 1.404 89 I HN 0.110 nan 8.210 nan 0.000 0.522 90 T N 1.669 116.266 114.554 0.072 0.000 2.990 90 T HA 0.217 4.567 4.350 -0.000 0.000 0.250 90 T C 0.567 175.254 174.700 -0.021 0.000 1.041 90 T CA -0.109 62.025 62.100 0.056 0.000 1.010 90 T CB 0.253 69.135 68.868 0.023 0.000 1.003 90 T HN 0.472 nan 8.240 nan 0.000 0.499 91 N N 1.842 120.527 118.700 -0.026 0.000 2.549 91 N HA 0.543 5.283 4.740 -0.000 0.000 0.281 91 N C -1.263 174.219 175.510 -0.047 0.000 1.084 91 N CA -0.303 52.719 53.050 -0.046 0.000 0.862 91 N CB 2.719 41.187 38.487 -0.033 0.000 1.333 91 N HN 0.394 nan 8.380 nan 0.000 0.523 92 V N -1.231 118.638 119.914 -0.075 0.000 3.167 92 V HA 0.614 4.734 4.120 -0.000 0.000 0.293 92 V C -0.552 175.485 176.094 -0.094 0.000 1.379 92 V CA -0.679 61.580 62.300 -0.068 0.000 1.019 92 V CB 1.910 33.681 31.823 -0.086 0.000 1.115 92 V HN 0.341 nan 8.190 nan 0.000 0.442 93 T N 3.783 118.317 114.554 -0.034 0.000 2.779 93 T HA 0.701 5.051 4.350 -0.000 0.000 0.280 93 T C -0.261 174.406 174.700 -0.056 0.000 0.987 93 T CA -0.069 62.021 62.100 -0.018 0.000 0.966 93 T CB 0.900 69.817 68.868 0.082 0.000 0.933 93 T HN 0.644 nan 8.240 nan 0.000 0.442 94 I N 3.271 123.741 120.570 -0.167 0.000 2.307 94 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 94 I C 0.654 176.820 176.117 0.082 0.000 1.054 94 I CA -0.461 60.761 61.300 -0.130 0.000 1.218 94 I CB 0.754 38.520 38.000 -0.391 0.000 1.398 94 I HN 0.506 nan 8.210 nan 0.000 0.475 95 E N 5.183 125.457 120.200 0.125 0.000 2.217 95 E HA 0.245 4.595 4.350 -0.000 0.000 0.279 95 E C -0.912 175.785 176.600 0.161 0.000 1.068 95 E CA -0.239 56.297 56.400 0.225 0.000 0.882 95 E CB 1.172 31.018 29.700 0.244 0.000 1.039 95 E HN 0.313 nan 8.360 nan 0.000 0.418 96 V N 6.401 126.403 119.914 0.147 0.000 2.370 96 V HA 0.278 4.398 4.120 -0.000 0.000 0.283 96 V C 0.083 176.197 176.094 0.035 0.000 1.023 96 V CA -0.529 61.819 62.300 0.081 0.000 0.857 96 V CB 1.210 33.067 31.823 0.057 0.000 0.985 96 V HN 0.602 nan 8.190 nan 0.000 0.443 97 I N 5.404 125.990 120.570 0.026 0.000 2.347 97 I HA 0.715 4.885 4.170 -0.000 0.000 0.283 97 I C 0.813 176.920 176.117 -0.016 0.000 1.058 97 I CA 0.325 61.636 61.300 0.019 0.000 1.202 97 I CB 0.699 38.726 38.000 0.045 0.000 1.386 97 I HN 0.898 nan 8.210 nan 0.000 0.475 98 G N 4.876 113.662 108.800 -0.023 0.000 2.302 98 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.276 98 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.276 98 G C -0.392 174.478 174.900 -0.050 0.000 1.316 98 G CA -0.639 44.441 45.100 -0.033 0.000 0.988 98 G HN 0.393 nan 8.290 nan 0.000 0.479 99 N N 0.433 119.101 118.700 -0.054 0.000 2.171 99 N HA 0.181 4.921 4.740 -0.000 0.000 0.212 99 N C 0.153 175.615 175.510 -0.081 0.000 1.184 99 N CA 0.643 53.651 53.050 -0.069 0.000 0.888 99 N CB 2.155 40.605 38.487 -0.061 0.000 1.038 99 N HN 0.748 nan 8.380 nan 0.000 0.517 100 E N 0.581 120.738 120.200 -0.072 0.000 2.390 100 E HA 0.291 4.641 4.350 -0.000 0.000 0.277 100 E C -0.963 175.602 176.600 -0.058 0.000 0.939 100 E CA -0.643 55.713 56.400 -0.072 0.000 0.769 100 E CB 1.901 31.573 29.700 -0.046 0.000 1.251 100 E HN -0.236 nan 8.360 nan 0.000 0.450 101 I N 3.079 123.620 120.570 -0.048 0.000 2.634 101 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 101 I C -2.052 174.090 176.117 0.041 0.000 1.124 101 I CA -2.248 59.066 61.300 0.023 0.000 1.417 101 I CB 0.001 38.035 38.000 0.057 0.000 1.396 101 I HN 0.428 nan 8.210 nan 0.000 0.571 102 P HA 0.080 nan 4.420 nan 0.000 0.268 102 P C 0.774 178.116 177.300 0.070 0.000 1.204 102 P CA -0.024 63.107 63.100 0.052 0.000 0.768 102 P CB 0.780 32.529 31.700 0.081 0.000 0.842 103 I N 4.689 125.257 120.570 -0.002 0.000 2.761 103 I HA -0.092 4.078 4.170 -0.000 0.000 0.261 103 I C 1.167 177.259 176.117 -0.040 0.000 1.198 103 I CA 1.071 62.367 61.300 -0.007 0.000 1.482 103 I CB -0.594 37.372 38.000 -0.057 0.000 1.100 103 I HN 0.376 nan 8.210 nan 0.000 0.445 104 L N -0.224 120.964 121.223 -0.059 0.000 6.412 104 L HA -0.421 3.919 4.340 -0.000 0.000 0.053 104 L C 1.260 178.092 176.870 -0.062 0.000 2.199 104 L CA 1.582 56.372 54.840 -0.083 0.000 1.611 104 L CB -1.642 40.283 42.059 -0.223 0.000 2.801 104 L HN 0.399 nan 8.230 nan 0.000 1.044 105 D N 1.009 121.365 120.400 -0.073 0.000 2.340 105 D HA 0.134 4.774 4.640 -0.000 0.000 0.220 105 D C 1.282 177.542 176.300 -0.066 0.000 1.039 105 D CA 1.036 55.003 54.000 -0.055 0.000 0.866 105 D CB 0.702 41.482 40.800 -0.033 0.000 0.913 105 D HN 0.950 nan 8.370 nan 0.000 0.523 106 G N 0.126 108.899 108.800 -0.045 0.000 2.217 106 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.246 106 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.246 106 G C 0.514 175.395 174.900 -0.032 0.000 0.990 106 G CA 0.597 45.688 45.100 -0.015 0.000 0.627 106 G HN 0.811 nan 8.290 nan 0.000 0.522 107 S N -1.248 114.389 115.700 -0.104 0.000 2.788 107 S HA 0.739 5.209 4.470 -0.000 0.000 0.291 107 S C 1.171 175.635 174.600 -0.226 0.000 1.061 107 S CA 0.435 58.480 58.200 -0.259 0.000 0.923 107 S CB 1.493 64.546 63.200 -0.244 0.000 1.339 107 S HN 1.461 nan 8.310 nan 0.000 0.591 108 G N -1.007 107.585 108.800 -0.347 0.000 3.453 108 G HA2 0.133 4.093 3.960 -0.000 0.000 0.263 108 G HA3 0.133 4.093 3.960 -0.000 0.000 0.263 108 G C 0.750 175.733 174.900 0.138 0.000 1.060 108 G CA -0.442 44.695 45.100 0.062 0.000 0.793 108 G HN 0.673 nan 8.290 nan 0.000 0.532 109 W N 1.117 122.346 121.300 -0.118 0.000 2.332 109 W HA -0.150 4.510 4.660 -0.000 0.000 0.321 109 W C 1.795 178.356 176.519 0.069 0.000 1.219 109 W CA 1.640 58.979 57.345 -0.011 0.000 1.277 109 W CB 0.022 29.446 29.460 -0.060 0.000 1.161 109 W HN 0.410 nan 8.180 nan 0.000 0.476 110 E N -0.395 119.741 120.200 -0.106 0.000 2.118 110 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 110 E C 2.204 178.783 176.600 -0.034 0.000 0.992 110 E CA 1.803 58.118 56.400 -0.143 0.000 0.804 110 E CB -0.760 28.891 29.700 -0.081 0.000 0.741 110 E HN 0.318 nan 8.360 nan 0.000 0.458 111 F N -0.911 118.951 119.950 -0.146 0.000 2.113 111 F HA -0.206 4.321 4.527 -0.000 0.000 0.297 111 F C 2.324 178.078 175.800 -0.078 0.000 1.103 111 F CA 0.675 58.492 58.000 -0.304 0.000 1.248 111 F CB -0.319 38.545 39.000 -0.227 0.000 0.999 111 F HN 0.139 nan 8.300 nan 0.000 0.475 112 Y N 1.572 121.914 120.300 0.069 0.000 2.070 112 Y HA -0.263 4.287 4.550 -0.000 0.000 0.280 112 Y C 2.494 178.313 175.900 -0.136 0.000 1.148 112 Y CA 1.707 59.801 58.100 -0.010 0.000 1.125 112 Y CB -0.532 37.926 38.460 -0.003 0.000 0.975 112 Y HN -0.061 nan 8.280 nan 0.000 0.492 113 E N 0.364 120.395 120.200 -0.282 0.000 2.048 113 E HA -0.315 4.035 4.350 -0.000 0.000 0.202 113 E C 2.383 178.866 176.600 -0.195 0.000 1.021 113 E CA 1.449 57.610 56.400 -0.398 0.000 0.825 113 E CB -0.991 28.351 29.700 -0.596 0.000 0.756 113 E HN 0.571 nan 8.360 nan 0.000 0.454 114 A N 1.344 124.145 122.820 -0.032 0.000 1.851 114 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 114 A C 2.424 180.036 177.584 0.046 0.000 1.195 114 A CA 1.703 53.789 52.037 0.082 0.000 0.622 114 A CB -0.877 18.334 19.000 0.353 0.000 0.831 114 A HN 0.219 nan 8.150 nan 0.000 0.444 115 I N -0.990 119.623 120.570 0.072 0.000 2.264 115 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 115 I C 2.738 178.797 176.117 -0.096 0.000 1.111 115 I CA 1.707 63.012 61.300 0.008 0.000 1.382 115 I CB -0.440 37.565 38.000 0.008 0.000 1.060 115 I HN 0.407 nan 8.210 nan 0.000 0.418 116 R N 2.019 122.381 120.500 -0.230 0.000 2.083 116 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 116 R C 1.283 177.491 176.300 -0.153 0.000 1.137 116 R CA 1.497 57.422 56.100 -0.292 0.000 0.951 116 R CB -0.035 29.936 30.300 -0.549 0.000 0.851 116 R HN 0.278 nan 8.270 nan 0.000 0.434 117 K N 0.816 121.143 120.400 -0.123 0.000 2.911 117 K HA 0.130 4.450 4.320 -0.000 0.000 0.239 117 K C -0.453 176.121 176.600 -0.044 0.000 1.090 117 K CA -0.075 56.170 56.287 -0.069 0.000 1.225 117 K CB 0.042 32.507 32.500 -0.059 0.000 1.087 117 K HN 0.203 nan 8.250 nan 0.000 0.464 121 L N 3.707 124.930 121.223 -0.000 0.000 2.457 121 L HA 0.528 4.868 4.340 -0.000 0.000 0.266 121 L C -1.004 175.870 176.870 0.007 0.000 0.979 121 L CA -0.036 54.806 54.840 0.002 0.000 0.857 121 L CB 1.236 43.295 42.059 0.000 0.000 1.213 121 L HN 0.472 nan 8.230 nan 0.000 0.418 122 N N 3.015 121.721 118.700 0.010 0.000 2.492 122 N HA 0.352 5.091 4.740 -0.000 0.000 0.260 122 N C -0.510 175.006 175.510 0.011 0.000 1.215 122 N CA 0.017 53.076 53.050 0.015 0.000 0.923 122 N CB 0.647 39.146 38.487 0.020 0.000 1.092 122 N HN 0.645 nan 8.380 nan 0.000 0.448 123 Q N 0.474 120.281 119.800 0.011 0.000 2.852 123 Q HA 0.423 4.763 4.340 -0.000 0.000 0.262 123 Q C -0.649 175.356 176.000 0.009 0.000 1.051 123 Q CA -0.916 54.891 55.803 0.006 0.000 0.894 123 Q CB 0.920 29.659 28.738 0.001 0.000 1.381 123 Q HN 0.489 nan 8.270 nan 0.000 0.501 124 N N 1.702 120.405 118.700 0.006 0.000 3.301 124 N HA 0.244 4.984 4.740 -0.000 0.000 0.289 124 N C -1.084 174.431 175.510 0.009 0.000 1.343 124 N CA 0.044 53.099 53.050 0.008 0.000 1.136 124 N CB 0.336 38.827 38.487 0.006 0.000 1.402 124 N HN 0.390 nan 8.380 nan 0.000 0.516 125 R N 0.502 121.009 120.500 0.012 0.000 2.736 125 R HA 0.033 4.373 4.340 -0.000 0.000 0.250 125 R C -1.532 174.779 176.300 0.019 0.000 1.098 125 R CA -0.597 55.511 56.100 0.012 0.000 0.978 125 R CB 1.389 31.691 30.300 0.003 0.000 1.263 125 R HN 0.108 nan 8.270 nan 0.000 0.460 126 E N 4.118 124.337 120.200 0.031 0.000 2.344 126 E HA 0.150 4.500 4.350 -0.000 0.000 0.270 126 E C -0.321 176.294 176.600 0.025 0.000 1.021 126 E CA -0.158 56.275 56.400 0.055 0.000 0.887 126 E CB 0.556 30.302 29.700 0.076 0.000 0.997 126 E HN 0.430 nan 8.360 nan 0.000 0.429 127 I N 3.851 124.412 120.570 -0.015 0.000 2.752 127 I HA -0.086 4.084 4.170 -0.000 0.000 0.289 127 I C 0.662 176.683 176.117 -0.159 0.000 1.197 127 I CA 0.678 61.847 61.300 -0.218 0.000 1.432 127 I CB 0.394 38.005 38.000 -0.648 0.000 1.359 127 I HN 0.552 nan 8.210 nan 0.000 0.571 128 D N 7.686 128.016 120.400 -0.118 0.000 2.563 128 D HA 0.094 4.734 4.640 -0.000 0.000 0.222 128 D C -0.460 175.862 176.300 0.037 0.000 1.145 128 D CA -0.345 53.663 54.000 0.013 0.000 1.001 128 D CB 0.009 40.825 40.800 0.027 0.000 1.049 128 D HN 0.188 nan 8.370 nan 0.000 0.515 129 Y N 1.109 121.478 120.300 0.114 0.000 2.683 129 Y HA 0.014 4.564 4.550 -0.000 0.000 0.340 129 Y C 0.623 176.631 175.900 0.179 0.000 1.245 129 Y CA -0.092 58.105 58.100 0.162 0.000 1.485 129 Y CB 0.334 38.879 38.460 0.142 0.000 1.328 129 Y HN 0.232 nan 8.280 nan 0.000 0.603 130 F N 3.344 123.455 119.950 0.269 0.000 2.404 130 F HA 0.519 5.046 4.527 -0.000 0.000 0.358 130 F C -0.822 175.108 175.800 0.217 0.000 1.120 130 F CA -0.712 57.408 58.000 0.199 0.000 1.144 130 F CB 0.274 39.379 39.000 0.175 0.000 1.133 130 F HN 0.119 nan 8.300 nan 0.000 0.495 131 V N 7.001 126.825 119.914 -0.151 0.000 2.459 131 V HA 0.263 4.383 4.120 -0.000 0.000 0.295 131 V C -0.441 175.587 176.094 -0.110 0.000 1.029 131 V CA -1.004 61.287 62.300 -0.015 0.000 0.874 131 V CB 1.593 33.398 31.823 -0.030 0.000 0.985 131 V HN 0.525 nan 8.190 nan 0.000 0.438 132 V N 5.110 125.077 119.914 0.087 0.000 2.415 132 V HA 0.127 4.247 4.120 -0.000 0.000 0.267 132 V C 1.045 177.127 176.094 -0.021 0.000 1.042 132 V CA 0.205 62.548 62.300 0.072 0.000 1.000 132 V CB 0.098 31.932 31.823 0.020 0.000 1.015 132 V HN 1.017 nan 8.190 nan 0.000 0.478 133 E N 3.652 123.827 120.200 -0.043 0.000 2.057 133 E HA -0.001 4.349 4.350 -0.000 0.000 0.190 133 E C 0.490 177.073 176.600 -0.028 0.000 0.969 133 E CA 0.554 56.926 56.400 -0.046 0.000 0.812 133 E CB 0.365 30.029 29.700 -0.061 0.000 0.777 133 E HN 0.929 nan 8.360 nan 0.000 0.455 134 E N 1.126 121.318 120.200 -0.013 0.000 2.244 134 E HA 0.396 4.746 4.350 -0.000 0.000 0.266 134 E C -2.712 173.885 176.600 -0.005 0.000 0.914 134 E CA -2.573 53.821 56.400 -0.009 0.000 0.794 134 E CB 1.562 31.262 29.700 -0.002 0.000 1.210 134 E HN -0.264 nan 8.360 nan 0.000 0.414 135 P HA 0.123 nan 4.420 nan 0.000 0.272 135 P C -0.704 176.603 177.300 0.011 0.000 1.243 135 P CA -0.018 63.074 63.100 -0.013 0.000 0.803 135 P CB 0.393 32.084 31.700 -0.016 0.000 0.974 136 I N -1.204 119.378 120.570 0.020 0.000 2.639 136 I HA 0.338 4.508 4.170 -0.000 0.000 0.293 136 I C -2.021 174.131 176.117 0.058 0.000 1.762 136 I CA -0.407 60.919 61.300 0.043 0.000 0.993 136 I CB 0.885 38.924 38.000 0.064 0.000 1.518 136 I HN 0.137 nan 8.210 nan 0.000 0.517 137 I N 7.314 127.920 120.570 0.059 0.000 2.656 137 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 137 I C -0.875 175.283 176.117 0.068 0.000 1.144 137 I CA -0.966 60.377 61.300 0.072 0.000 1.038 137 I CB 2.142 40.177 38.000 0.060 0.000 1.244 137 I HN 0.353 nan 8.210 nan 0.000 0.420 138 V N 1.816 121.778 119.914 0.080 0.000 2.540 138 V HA 0.675 4.795 4.120 -0.000 0.000 0.302 138 V C -0.610 175.526 176.094 0.069 0.000 1.035 138 V CA -0.343 61.997 62.300 0.066 0.000 0.873 138 V CB 1.786 33.648 31.823 0.064 0.000 0.992 138 V HN 0.798 nan 8.190 nan 0.000 0.428 139 E N 2.353 122.587 120.200 0.057 0.000 2.355 139 E HA 0.633 4.983 4.350 -0.000 0.000 0.261 139 E C -1.463 175.165 176.600 0.047 0.000 0.943 139 E CA -0.728 55.708 56.400 0.060 0.000 0.806 139 E CB 2.267 31.999 29.700 0.054 0.000 1.286 139 E HN 0.858 nan 8.360 nan 0.000 0.424 140 D N 1.611 122.040 120.400 0.048 0.000 2.684 140 D HA -0.023 4.617 4.640 -0.000 0.000 0.233 140 D C -1.224 175.097 176.300 0.034 0.000 1.374 140 D CA -0.031 53.989 54.000 0.034 0.000 0.906 140 D CB 0.382 41.197 40.800 0.026 0.000 1.526 140 D HN 0.474 nan 8.370 nan 0.000 0.518 141 E N 1.275 121.496 120.200 0.034 0.000 2.452 141 E HA -0.249 4.100 4.350 -0.000 0.000 0.155 141 E C 0.898 177.526 176.600 0.046 0.000 1.746 141 E CA 1.620 58.040 56.400 0.033 0.000 0.636 141 E CB -1.140 28.573 29.700 0.020 0.000 1.069 141 E HN 1.009 nan 8.360 nan 0.000 0.335 142 G N 2.556 111.400 108.800 0.074 0.000 2.363 142 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.238 142 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.238 142 G C 0.433 175.445 174.900 0.187 0.000 1.062 142 G CA 0.492 45.667 45.100 0.124 0.000 0.629 142 G HN 0.469 nan 8.290 nan 0.000 0.514 143 R N 0.006 120.570 120.500 0.106 0.000 2.500 143 R HA 0.806 5.146 4.340 -0.000 0.000 0.277 143 R C -0.287 176.098 176.300 0.142 0.000 1.026 143 R CA -0.203 55.952 56.100 0.092 0.000 1.058 143 R CB 1.654 31.963 30.300 0.014 0.000 1.078 143 R HN 0.484 nan 8.270 nan 0.000 0.509 144 L N 2.418 123.742 121.223 0.169 0.000 2.549 144 L HA 0.516 4.856 4.340 -0.000 0.000 0.259 144 L C -1.745 175.212 176.870 0.145 0.000 0.934 144 L CA -0.581 54.358 54.840 0.165 0.000 0.865 144 L CB 1.878 44.058 42.059 0.201 0.000 1.352 144 L HN 0.617 nan 8.230 nan 0.000 0.410 145 I N 4.473 125.124 120.570 0.135 0.000 2.439 145 I HA 0.409 4.579 4.170 -0.000 0.000 0.285 145 I C -0.834 175.397 176.117 0.190 0.000 1.021 145 I CA -0.599 60.791 61.300 0.150 0.000 1.091 145 I CB 1.968 40.048 38.000 0.133 0.000 1.242 145 I HN 0.529 nan 8.210 nan 0.000 0.439 146 K N 5.705 126.254 120.400 0.247 0.000 2.235 146 K HA 0.820 5.140 4.320 -0.000 0.000 0.266 146 K C -1.119 175.579 176.600 0.162 0.000 0.980 146 K CA -0.367 56.035 56.287 0.191 0.000 0.849 146 K CB 1.840 34.449 32.500 0.183 0.000 1.098 146 K HN 0.737 nan 8.250 nan 0.000 0.445 147 A N 4.256 127.116 122.820 0.067 0.000 2.371 147 A HA 0.518 4.838 4.320 -0.000 0.000 0.311 147 A C -1.260 176.222 177.584 -0.170 0.000 1.068 147 A CA -0.701 51.247 52.037 -0.147 0.000 0.744 147 A CB 0.957 19.923 19.000 -0.056 0.000 1.239 147 A HN 0.905 nan 8.150 nan 0.000 0.435 148 E N 1.543 121.576 120.200 -0.278 0.000 2.449 148 E HA 0.588 4.937 4.350 -0.000 0.000 0.278 148 E C -3.076 173.413 176.600 -0.185 0.000 0.992 148 E CA -2.379 53.922 56.400 -0.164 0.000 0.807 148 E CB 1.123 30.765 29.700 -0.098 0.000 1.350 148 E HN 0.249 nan 8.360 nan 0.000 0.462 149 P HA 0.039 nan 4.420 nan 0.000 0.266 149 P C -0.809 176.446 177.300 -0.077 0.000 1.193 149 P CA 0.352 63.405 63.100 -0.079 0.000 0.770 149 P CB 0.627 32.295 31.700 -0.053 0.000 0.836 150 S N 0.850 116.518 115.700 -0.054 0.000 2.580 150 S HA 0.140 4.610 4.470 -0.000 0.000 0.281 150 S C 0.211 174.796 174.600 -0.025 0.000 1.129 150 S CA -0.673 57.504 58.200 -0.039 0.000 0.862 150 S CB 0.577 63.755 63.200 -0.036 0.000 1.090 150 S HN 0.342 nan 8.310 nan 0.000 0.451 151 D N 1.759 122.139 120.400 -0.034 0.000 2.149 151 D HA 0.022 4.662 4.640 -0.000 0.000 0.201 151 D C 1.209 177.476 176.300 -0.055 0.000 0.972 151 D CA 1.501 55.471 54.000 -0.049 0.000 0.835 151 D CB -0.066 40.704 40.800 -0.050 0.000 0.966 151 D HN 0.735 nan 8.370 nan 0.000 0.476 152 T N -1.206 113.331 114.554 -0.030 0.000 2.938 152 T HA 0.473 4.823 4.350 -0.000 0.000 0.285 152 T C -0.278 174.455 174.700 0.054 0.000 1.028 152 T CA -1.022 61.069 62.100 -0.014 0.000 1.005 152 T CB 2.079 70.926 68.868 -0.035 0.000 1.157 152 T HN -0.120 nan 8.240 nan 0.000 0.550 153 L N 1.212 122.495 121.223 0.101 0.000 2.281 153 L HA 0.544 4.884 4.340 -0.000 0.000 0.285 153 L C -0.057 176.931 176.870 0.196 0.000 1.074 153 L CA 0.029 55.002 54.840 0.223 0.000 0.817 153 L CB 0.156 42.373 42.059 0.262 0.000 1.168 153 L HN 0.915 nan 8.230 nan 0.000 0.434 154 E N 4.270 124.626 120.200 0.261 0.000 2.255 154 E HA 0.531 4.881 4.350 -0.000 0.000 0.256 154 E C -1.911 174.906 176.600 0.361 0.000 0.887 154 E CA -0.601 55.922 56.400 0.205 0.000 0.782 154 E CB 1.535 31.288 29.700 0.088 0.000 1.214 154 E HN 0.477 nan 8.360 nan 0.000 0.417 155 V N 3.586 123.737 119.914 0.395 0.000 2.487 155 V HA 0.473 4.593 4.120 -0.000 0.000 0.298 155 V C -0.328 175.950 176.094 0.308 0.000 1.028 155 V CA -0.598 61.929 62.300 0.378 0.000 0.860 155 V CB 1.963 33.964 31.823 0.298 0.000 0.991 155 V HN 0.699 nan 8.190 nan 0.000 0.427 156 T N 4.618 119.339 114.554 0.279 0.000 2.841 156 T HA 0.508 4.858 4.350 -0.000 0.000 0.285 156 T C -1.353 173.436 174.700 0.150 0.000 0.991 156 T CA -0.336 61.909 62.100 0.242 0.000 0.966 156 T CB 1.020 70.062 68.868 0.291 0.000 0.962 156 T HN 0.555 nan 8.240 nan 0.000 0.438 157 Y N 2.294 122.639 120.300 0.076 0.000 2.364 157 Y HA 0.535 5.085 4.550 -0.000 0.000 0.340 157 Y C -0.083 175.837 175.900 0.033 0.000 0.975 157 Y CA -0.813 57.277 58.100 -0.017 0.000 1.089 157 Y CB 1.204 39.698 38.460 0.056 0.000 1.192 157 Y HN 0.578 nan 8.280 nan 0.000 0.454 158 E N 4.293 124.181 120.200 -0.521 0.000 2.182 158 E HA 0.492 4.842 4.350 -0.000 0.000 0.258 158 E C -0.936 175.389 176.600 -0.458 0.000 0.879 158 E CA -0.694 55.611 56.400 -0.158 0.000 0.754 158 E CB 0.974 30.780 29.700 0.177 0.000 1.162 158 E HN 0.934 nan 8.360 nan 0.000 0.419 159 G N 2.979 111.706 108.800 -0.122 0.000 2.441 159 G HA2 0.375 4.335 3.960 -0.000 0.000 0.334 159 G HA3 0.375 4.335 3.960 -0.000 0.000 0.334 159 G C -0.949 173.723 174.900 -0.379 0.000 1.161 159 G CA -0.460 44.433 45.100 -0.345 0.000 0.935 159 G HN 0.518 nan 8.290 nan 0.000 0.488 160 E N 0.398 120.218 120.200 -0.633 0.000 2.279 160 E HA 0.411 4.761 4.350 -0.000 0.000 0.252 160 E C -1.235 175.113 176.600 -0.420 0.000 0.894 160 E CA -0.509 55.705 56.400 -0.311 0.000 0.785 160 E CB 0.868 30.467 29.700 -0.169 0.000 1.237 160 E HN 0.274 nan 8.360 nan 0.000 0.418 161 F N 2.655 122.614 119.950 0.015 0.000 2.404 161 F HA 0.283 4.810 4.527 -0.000 0.000 0.339 161 F C 1.653 177.420 175.800 -0.054 0.000 1.105 161 F CA -0.721 57.270 58.000 -0.015 0.000 1.087 161 F CB 1.220 40.218 39.000 -0.002 0.000 1.143 161 F HN 0.391 nan 8.300 nan 0.000 0.491 162 K N 1.739 122.174 120.400 0.058 0.000 2.209 162 K HA -0.177 4.143 4.320 -0.000 0.000 0.204 162 K C 0.692 177.304 176.600 0.019 0.000 1.048 162 K CA 0.946 57.212 56.287 -0.034 0.000 0.940 162 K CB -0.110 32.264 32.500 -0.210 0.000 0.729 162 K HN 0.796 nan 8.250 nan 0.000 0.451 168 L N 2.059 122.969 121.223 -0.522 0.000 2.353 168 L HA 0.210 4.550 4.340 -0.000 0.000 0.220 168 L C 2.076 178.961 176.870 0.026 0.000 1.133 168 L CA 1.295 55.940 54.840 -0.325 0.000 0.798 168 L CB -1.400 40.206 42.059 -0.755 0.000 0.922 168 L HN 0.705 nan 8.230 nan 0.000 0.445 169 G N 0.426 109.297 108.800 0.119 0.000 2.634 169 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.309 169 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.309 169 G C 0.195 175.263 174.900 0.280 0.000 1.265 169 G CA 0.465 45.675 45.100 0.184 0.000 0.998 169 G HN 0.389 nan 8.290 nan 0.000 0.551 170 R N 1.067 121.697 120.500 0.217 0.000 2.343 170 R HA 0.582 4.922 4.340 -0.000 0.000 0.320 170 R C -0.187 176.252 176.300 0.232 0.000 0.956 170 R CA -0.302 55.935 56.100 0.228 0.000 0.836 170 R CB 0.687 31.093 30.300 0.175 0.000 1.151 170 R HN 0.698 nan 8.270 nan 0.000 0.450 171 Q N 3.531 123.505 119.800 0.290 0.000 2.456 171 Q HA 0.424 4.764 4.340 -0.000 0.000 0.283 171 Q C -1.420 174.750 176.000 0.283 0.000 1.084 171 Q CA -1.276 54.683 55.803 0.259 0.000 0.801 171 Q CB 3.030 31.910 28.738 0.237 0.000 1.434 171 Q HN 0.565 nan 8.270 nan 0.000 0.419 172 K N 0.346 120.906 120.400 0.265 0.000 2.502 172 K HA 0.707 5.026 4.320 -0.000 0.000 0.257 172 K C -1.801 174.995 176.600 0.328 0.000 0.938 172 K CA -0.717 55.742 56.287 0.287 0.000 0.819 172 K CB 2.182 34.831 32.500 0.248 0.000 1.333 172 K HN 0.557 nan 8.250 nan 0.000 0.434 173 F N 0.735 120.791 119.950 0.176 0.000 2.588 173 F HA 0.500 5.027 4.527 -0.000 0.000 0.310 173 F C -1.433 174.461 175.800 0.156 0.000 1.082 173 F CA -0.224 57.856 58.000 0.133 0.000 0.929 173 F CB 2.764 41.823 39.000 0.099 0.000 1.254 173 F HN 0.598 nan 8.300 nan 0.000 0.455 174 T N 6.193 120.317 114.554 -0.717 0.000 2.812 174 T HA 0.425 4.775 4.350 -0.000 0.000 0.282 174 T C -1.203 173.204 174.700 -0.488 0.000 0.990 174 T CA -0.278 61.603 62.100 -0.365 0.000 0.960 174 T CB 0.973 69.714 68.868 -0.212 0.000 0.948 174 T HN 0.489 nan 8.240 nan 0.000 0.438 180 E N 1.880 121.704 120.200 -0.627 0.000 2.529 180 E HA 0.400 4.750 4.350 -0.000 0.000 0.259 180 E C 1.223 177.712 176.600 -0.185 0.000 0.966 180 E CA 1.118 57.362 56.400 -0.259 0.000 0.937 180 E CB 0.423 30.092 29.700 -0.051 0.000 0.923 180 E HN 1.845 nan 8.360 nan 0.000 0.468 181 G N 3.617 112.399 108.800 -0.030 0.000 2.238 181 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 181 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 181 G C 0.573 175.502 174.900 0.047 0.000 0.996 181 G CA -0.192 44.921 45.100 0.022 0.000 0.632 181 G HN 0.493 nan 8.290 nan 0.000 0.503 182 N N 1.137 119.830 118.700 -0.011 0.000 2.279 182 N HA 0.358 5.098 4.740 -0.000 0.000 0.226 182 N C 1.444 177.151 175.510 0.329 0.000 1.126 182 N CA 0.506 53.612 53.050 0.093 0.000 0.846 182 N CB 0.380 38.853 38.487 -0.024 0.000 1.050 182 N HN 0.484 nan 8.380 nan 0.000 0.502 183 E N 1.016 121.457 120.200 0.403 0.000 2.086 183 E HA -0.206 4.144 4.350 -0.000 0.000 0.200 183 E C 1.182 177.809 176.600 0.045 0.000 1.012 183 E CA 1.263 57.848 56.400 0.308 0.000 0.812 183 E CB -0.100 29.748 29.700 0.246 0.000 0.743 183 E HN 0.490 nan 8.360 nan 0.000 0.453 184 E N 0.438 120.671 120.200 0.055 0.000 2.401 184 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 184 E C 1.378 178.005 176.600 0.044 0.000 1.023 184 E CA 0.652 57.075 56.400 0.039 0.000 0.859 184 E CB -0.103 29.694 29.700 0.161 0.000 0.780 184 E HN 0.480 nan 8.360 nan 0.000 0.523 185 E N 0.265 120.505 120.200 0.068 0.000 2.435 185 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 185 E C 1.970 178.430 176.600 -0.234 0.000 1.029 185 E CA 0.571 56.951 56.400 -0.034 0.000 0.865 185 E CB 0.146 29.942 29.700 0.159 0.000 0.833 185 E HN 0.442 nan 8.360 nan 0.000 0.510 186 I N -3.102 117.409 120.570 -0.098 0.000 4.403 186 I HA 0.054 4.224 4.170 -0.000 0.000 0.331 186 I C 1.902 177.857 176.117 -0.269 0.000 1.327 186 I CA -0.087 61.102 61.300 -0.185 0.000 1.175 186 I CB 0.340 38.323 38.000 -0.028 0.000 1.165 186 I HN -0.151 nan 8.210 nan 0.000 0.413 187 V N -0.378 119.402 119.914 -0.223 0.000 2.970 187 V HA 0.023 4.143 4.120 -0.000 0.000 0.260 187 V C 1.957 177.890 176.094 -0.267 0.000 1.100 187 V CA 1.218 63.322 62.300 -0.327 0.000 1.122 187 V CB -0.779 30.884 31.823 -0.267 0.000 0.721 187 V HN 0.491 nan 8.190 nan 0.000 0.483 188 L N 0.792 121.936 121.223 -0.132 0.000 2.567 188 L HA 0.489 4.829 4.340 -0.000 0.000 0.225 188 L C 1.580 178.387 176.870 -0.105 0.000 1.119 188 L CA 0.402 55.173 54.840 -0.116 0.000 0.871 188 L CB -0.233 41.722 42.059 -0.173 0.000 1.036 188 L HN 0.313 nan 8.230 nan 0.000 0.459 189 A N 1.080 123.836 122.820 -0.107 0.000 2.395 189 A HA 0.350 4.670 4.320 -0.000 0.000 0.286 189 A C 0.286 177.837 177.584 -0.056 0.000 1.193 189 A CA -0.194 51.825 52.037 -0.031 0.000 0.852 189 A CB -0.079 18.886 19.000 -0.059 0.000 1.118 189 A HN 0.267 nan 8.150 nan 0.000 0.524 190 R N 1.225 121.650 120.500 -0.126 0.000 2.649 190 R HA 0.369 4.708 4.340 -0.000 0.000 0.270 190 R C 0.129 176.076 176.300 -0.588 0.000 1.105 190 R CA -0.297 55.654 56.100 -0.248 0.000 1.193 190 R CB 0.333 30.522 30.300 -0.184 0.000 1.120 190 R HN 0.637 nan 8.270 nan 0.000 0.561 191 T N 2.411 116.581 114.554 -0.640 0.000 2.916 191 T HA 0.236 4.586 4.350 -0.000 0.000 0.303 191 T C -0.376 174.118 174.700 -0.343 0.000 1.025 191 T CA 0.257 61.942 62.100 -0.692 0.000 1.142 191 T CB -0.001 68.718 68.868 -0.250 0.000 0.947 191 T HN 0.384 nan 8.240 nan 0.000 0.544 192 F N 0.277 119.994 119.950 -0.388 0.000 2.603 192 F HA 0.907 5.434 4.527 -0.000 0.000 0.317 192 F C -0.580 174.987 175.800 -0.389 0.000 1.066 192 F CA -1.604 56.177 58.000 -0.366 0.000 0.941 192 F CB 1.235 39.998 39.000 -0.395 0.000 1.291 192 F HN 0.676 nan 8.300 nan 0.000 0.472 193 A N 1.658 124.227 122.820 -0.418 0.000 2.606 193 A HA 0.760 5.080 4.320 -0.000 0.000 0.293 193 A C -2.039 175.149 177.584 -0.660 0.000 1.082 193 A CA -0.791 50.921 52.037 -0.541 0.000 0.685 193 A CB 0.899 19.699 19.000 -0.333 0.000 1.284 193 A HN 0.719 nan 8.150 nan 0.000 0.408 194 F N 1.190 120.912 119.950 -0.379 0.000 2.399 194 F HA 0.297 4.824 4.527 -0.000 0.000 0.334 194 F C 1.503 176.969 175.800 -0.558 0.000 1.097 194 F CA 0.002 57.576 58.000 -0.709 0.000 1.076 194 F CB 1.365 39.287 39.000 -1.797 0.000 1.162 194 F HN 0.815 nan 8.300 nan 0.000 0.495 195 D N 0.991 121.309 120.400 -0.137 0.000 2.203 195 D HA -0.299 4.341 4.640 -0.000 0.000 0.199 195 D C 1.689 178.042 176.300 0.088 0.000 0.997 195 D CA 1.605 55.571 54.000 -0.057 0.000 0.863 195 D CB -0.984 39.861 40.800 0.075 0.000 0.928 195 D HN 0.736 nan 8.370 nan 0.000 0.458 196 W N 1.069 122.481 121.300 0.185 0.000 2.467 196 W HA 0.181 4.841 4.660 -0.000 0.000 0.275 196 W C 1.731 178.339 176.519 0.150 0.000 1.239 196 W CA 0.552 57.983 57.345 0.145 0.000 1.266 196 W CB -0.507 29.029 29.460 0.127 0.000 1.112 196 W HN -0.074 nan 8.180 nan 0.000 0.576 197 E N 1.181 121.373 120.200 -0.014 0.000 2.072 197 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 197 E C 2.175 178.843 176.600 0.113 0.000 0.982 197 E CA 1.640 58.103 56.400 0.105 0.000 0.803 197 E CB -0.396 29.305 29.700 0.001 0.000 0.755 197 E HN 0.360 nan 8.360 nan 0.000 0.453 198 I N 1.544 122.117 120.570 0.005 0.000 2.113 198 I HA -0.364 3.806 4.170 -0.000 0.000 0.242 198 I C 2.700 178.817 176.117 0.000 0.000 1.057 198 I CA 1.460 62.741 61.300 -0.032 0.000 1.314 198 I CB -0.459 37.496 38.000 -0.075 0.000 1.022 198 I HN 0.175 nan 8.210 nan 0.000 0.408 199 E N 0.292 120.525 120.200 0.055 0.000 2.118 199 E HA -0.324 4.026 4.350 -0.000 0.000 0.195 199 E C 2.091 178.730 176.600 0.066 0.000 0.992 199 E CA 1.984 58.418 56.400 0.058 0.000 0.804 199 E CB -0.121 29.633 29.700 0.091 0.000 0.741 199 E HN 0.623 nan 8.360 nan 0.000 0.458 200 H N 0.402 119.492 119.070 0.035 0.000 2.299 200 H HA -0.024 4.531 4.556 -0.000 0.000 0.302 200 H C 2.110 177.426 175.328 -0.020 0.000 1.078 200 H CA 1.972 58.042 56.048 0.036 0.000 1.323 200 H CB -0.411 29.403 29.762 0.086 0.000 1.381 200 H HN 0.102 nan 8.280 nan 0.000 0.498 201 I N 0.461 120.809 120.570 -0.369 0.000 2.208 201 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 201 I C 2.291 178.216 176.117 -0.320 0.000 1.097 201 I CA 1.258 62.256 61.300 -0.503 0.000 1.363 201 I CB -0.265 37.528 38.000 -0.347 0.000 1.051 201 I HN 0.243 nan 8.210 nan 0.000 0.413 202 K N 0.661 120.952 120.400 -0.182 0.000 2.097 202 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 202 K C 2.082 178.614 176.600 -0.114 0.000 1.049 202 K CA 1.071 57.287 56.287 -0.118 0.000 0.933 202 K CB -0.276 32.183 32.500 -0.070 0.000 0.717 202 K HN 0.188 nan 8.250 nan 0.000 0.442 203 K N 0.816 121.146 120.400 -0.116 0.000 2.057 203 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 203 K C 1.897 178.437 176.600 -0.100 0.000 1.049 203 K CA 1.152 57.393 56.287 -0.077 0.000 0.931 203 K CB -0.456 32.030 32.500 -0.023 0.000 0.714 203 K HN 0.168 nan 8.250 nan 0.000 0.440 204 V N -2.169 117.632 119.914 -0.188 0.000 3.636 204 V HA 0.274 4.393 4.120 -0.000 0.000 0.279 204 V C 0.938 176.951 176.094 -0.135 0.000 1.263 204 V CA 0.659 62.870 62.300 -0.149 0.000 1.182 204 V CB -0.754 30.956 31.823 -0.189 0.000 0.955 204 V HN 0.386 nan 8.190 nan 0.000 0.443 205 G N -0.053 108.671 108.800 -0.127 0.000 2.136 205 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.242 205 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.242 205 G C -0.136 174.692 174.900 -0.120 0.000 0.989 205 G CA 0.592 45.627 45.100 -0.107 0.000 0.682 205 G HN 0.586 nan 8.290 nan 0.000 0.522 206 L N -1.409 119.724 121.223 -0.150 0.000 2.464 206 L HA 0.727 5.067 4.340 -0.000 0.000 0.264 206 L C 2.024 178.902 176.870 0.013 0.000 1.062 206 L CA -0.522 54.256 54.840 -0.103 0.000 0.935 206 L CB 0.428 42.309 42.059 -0.295 0.000 1.603 206 L HN 0.840 nan 8.230 nan 0.000 0.528 207 G N -0.042 108.900 108.800 0.237 0.000 2.280 207 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.282 207 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.282 207 G C 0.943 175.829 174.900 -0.024 0.000 1.000 207 G CA 1.113 46.239 45.100 0.044 0.000 0.751 207 G HN 0.691 nan 8.290 nan 0.000 0.515 208 K N -0.521 119.876 120.400 -0.005 0.000 2.280 208 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 208 K C 2.278 178.860 176.600 -0.031 0.000 1.047 208 K CA 1.040 57.313 56.287 -0.023 0.000 0.942 208 K CB -0.044 32.447 32.500 -0.015 0.000 0.739 208 K HN 0.395 nan 8.250 nan 0.000 0.457 209 G N 0.479 109.253 108.800 -0.044 0.000 3.575 209 G HA2 0.148 4.108 3.960 -0.000 0.000 0.273 209 G HA3 0.148 4.108 3.960 -0.000 0.000 0.273 209 G C 0.118 174.974 174.900 -0.072 0.000 1.053 209 G CA -0.312 44.758 45.100 -0.049 0.000 0.803 209 G HN 0.204 nan 8.290 nan 0.000 0.528 210 G N 0.602 109.349 108.800 -0.088 0.000 2.353 210 G HA2 0.498 4.458 3.960 -0.000 0.000 0.284 210 G HA3 0.498 4.458 3.960 -0.000 0.000 0.284 210 G C 0.085 174.934 174.900 -0.084 0.000 1.172 210 G CA 0.509 45.546 45.100 -0.104 0.000 0.854 210 G HN 0.682 nan 8.290 nan 0.000 0.485 211 S N 1.150 116.802 115.700 -0.081 0.000 2.794 211 S HA 0.427 4.897 4.470 -0.000 0.000 0.299 211 S C 0.759 175.316 174.600 -0.071 0.000 1.179 211 S CA -0.902 57.257 58.200 -0.067 0.000 0.838 211 S CB 0.947 64.119 63.200 -0.047 0.000 1.206 211 S HN 0.312 nan 8.310 nan 0.000 0.523 212 L N 0.552 121.742 121.223 -0.055 0.000 2.610 212 L HA 0.199 4.539 4.340 -0.000 0.000 0.232 212 L C 1.887 178.728 176.870 -0.048 0.000 1.149 212 L CA 0.559 55.371 54.840 -0.048 0.000 0.872 212 L CB -0.454 41.592 42.059 -0.021 0.000 0.992 212 L HN 0.670 nan 8.230 nan 0.000 0.447 213 K N 0.652 121.023 120.400 -0.047 0.000 2.379 213 K HA 0.018 4.338 4.320 -0.000 0.000 0.194 213 K C 0.841 177.409 176.600 -0.054 0.000 1.031 213 K CA 0.693 56.954 56.287 -0.044 0.000 1.037 213 K CB 0.219 32.701 32.500 -0.030 0.000 0.824 213 K HN 0.422 nan 8.250 nan 0.000 0.516 214 N N -1.165 117.495 118.700 -0.066 0.000 2.118 214 N HA 0.012 4.752 4.740 -0.000 0.000 0.226 214 N C -0.585 174.866 175.510 -0.099 0.000 1.305 214 N CA -0.245 52.760 53.050 -0.075 0.000 0.890 214 N CB 0.979 39.425 38.487 -0.069 0.000 1.118 214 N HN -0.271 nan 8.380 nan 0.000 0.511 215 T N 0.685 115.175 114.554 -0.105 0.000 2.909 215 T HA 0.431 4.781 4.350 -0.000 0.000 0.299 215 T C -1.581 173.053 174.700 -0.110 0.000 1.073 215 T CA -0.622 61.400 62.100 -0.130 0.000 0.999 215 T CB 2.223 71.003 68.868 -0.147 0.000 1.098 215 T HN 0.111 nan 8.240 nan 0.000 0.477 216 L N 3.794 124.952 121.223 -0.108 0.000 2.262 216 L HA 0.634 4.974 4.340 -0.000 0.000 0.288 216 L C -0.906 175.916 176.870 -0.080 0.000 1.035 216 L CA -0.384 54.412 54.840 -0.073 0.000 0.820 216 L CB 0.487 42.506 42.059 -0.066 0.000 1.204 216 L HN 0.471 nan 8.230 nan 0.000 0.424 217 V N 6.551 126.435 119.914 -0.050 0.000 2.432 217 V HA 0.424 4.543 4.120 -0.000 0.000 0.275 217 V C 0.182 176.357 176.094 0.134 0.000 1.043 217 V CA -0.484 61.775 62.300 -0.070 0.000 0.925 217 V CB 1.141 32.844 31.823 -0.200 0.000 0.985 217 V HN 0.603 nan 8.190 nan 0.000 0.466 218 L N 4.170 125.433 121.223 0.067 0.000 2.346 218 L HA 0.847 5.187 4.340 -0.000 0.000 0.274 218 L C 0.723 177.867 176.870 0.456 0.000 1.007 218 L CA -0.323 54.675 54.840 0.264 0.000 0.818 218 L CB 1.860 43.962 42.059 0.072 0.000 1.284 218 L HN 0.748 nan 8.230 nan 0.000 0.424 219 G N 0.580 109.728 108.800 0.580 0.000 2.753 219 G HA2 0.308 4.268 3.960 -0.000 0.000 0.285 219 G HA3 0.308 4.268 3.960 -0.000 0.000 0.285 219 G C 0.383 175.653 174.900 0.617 0.000 1.344 219 G CA -0.467 44.995 45.100 0.602 0.000 1.050 219 G HN 0.503 nan 8.290 nan 0.000 0.532 220 K N 0.015 120.748 120.400 0.556 0.000 2.360 220 K HA -0.035 4.285 4.320 -0.000 0.000 0.201 220 K C 0.576 177.455 176.600 0.465 0.000 1.046 220 K CA 1.585 58.148 56.287 0.461 0.000 0.945 220 K CB 0.163 32.824 32.500 0.268 0.000 0.750 220 K HN 0.691 nan 8.250 nan 0.000 0.464 221 D N -1.379 119.284 120.400 0.437 0.000 2.619 221 D HA 0.004 4.643 4.640 -0.000 0.000 0.300 221 D C -0.283 175.983 176.300 -0.058 0.000 1.502 221 D CA -0.309 53.860 54.000 0.281 0.000 0.865 221 D CB -0.263 40.600 40.800 0.104 0.000 1.343 221 D HN 0.106 nan 8.370 nan 0.000 0.447 222 K N -0.472 119.993 120.400 0.109 0.000 2.443 222 K HA 0.760 5.080 4.320 -0.000 0.000 0.251 222 K C -1.141 175.496 176.600 0.063 0.000 0.972 222 K CA -1.158 55.076 56.287 -0.089 0.000 0.833 222 K CB 2.794 35.158 32.500 -0.226 0.000 1.317 222 K HN -0.159 nan 8.250 nan 0.000 0.441 223 V N 2.985 122.870 119.914 -0.047 0.000 2.326 223 V HA 0.131 4.251 4.120 -0.000 0.000 0.281 223 V C -0.007 176.084 176.094 -0.004 0.000 1.015 223 V CA -0.605 61.736 62.300 0.068 0.000 0.823 223 V CB 0.261 32.114 31.823 0.050 0.000 1.009 223 V HN 0.746 nan 8.190 nan 0.000 0.436 224 Y N 2.150 122.466 120.300 0.025 0.000 2.181 224 Y HA -0.129 4.420 4.550 -0.000 0.000 0.288 224 Y C 1.444 177.335 175.900 -0.016 0.000 1.146 224 Y CA 0.886 58.989 58.100 0.005 0.000 1.164 224 Y CB -0.272 38.191 38.460 0.005 0.000 0.982 224 Y HN 0.586 nan 8.280 nan 0.000 0.515 225 N N 2.598 121.379 118.700 0.135 0.000 2.411 225 N HA -0.047 4.693 4.740 -0.000 0.000 0.261 225 N C -1.684 173.831 175.510 0.009 0.000 1.248 225 N CA -0.454 52.624 53.050 0.046 0.000 0.885 225 N CB 0.274 38.764 38.487 0.005 0.000 1.062 225 N HN 0.134 nan 8.380 nan 0.000 0.471 226 P HA -0.174 nan 4.420 nan 0.000 0.221 226 P C 0.717 177.994 177.300 -0.038 0.000 1.150 226 P CA 1.066 64.153 63.100 -0.021 0.000 0.800 226 P CB 0.309 31.999 31.700 -0.016 0.000 0.787 227 E N 0.643 120.817 120.200 -0.044 0.000 2.204 227 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 227 E C 1.156 177.711 176.600 -0.075 0.000 0.989 227 E CA 1.084 57.446 56.400 -0.064 0.000 0.824 227 E CB -0.912 28.743 29.700 -0.076 0.000 0.756 227 E HN 0.205 nan 8.360 nan 0.000 0.477 228 G N 1.171 109.934 108.800 -0.062 0.000 2.681 228 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 228 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 228 G C -0.357 174.492 174.900 -0.084 0.000 1.353 228 G CA -0.149 44.913 45.100 -0.064 0.000 0.872 228 G HN 0.203 nan 8.290 nan 0.000 0.557 229 L N -0.014 121.159 121.223 -0.083 0.000 2.418 229 L HA 0.444 4.784 4.340 -0.000 0.000 0.265 229 L C 1.976 178.728 176.870 -0.196 0.000 1.143 229 L CA -0.539 54.233 54.840 -0.114 0.000 0.809 229 L CB 0.905 42.921 42.059 -0.071 0.000 1.124 229 L HN 0.730 nan 8.230 nan 0.000 0.456 230 R N 0.775 121.093 120.500 -0.303 0.000 2.246 230 R HA 0.147 4.487 4.340 -0.000 0.000 0.199 230 R C -0.785 174.995 176.300 -0.867 0.000 0.984 230 R CA 0.608 56.349 56.100 -0.600 0.000 1.015 230 R CB 0.277 30.123 30.300 -0.757 0.000 0.930 230 R HN 0.462 nan 8.270 nan 0.000 0.475 231 Y N -0.853 119.369 120.300 -0.129 0.000 2.581 231 Y HA 0.051 4.601 4.550 -0.000 0.000 0.337 231 Y C 0.822 176.666 175.900 -0.094 0.000 1.108 231 Y CA -1.219 56.814 58.100 -0.112 0.000 1.033 231 Y CB 1.043 39.411 38.460 -0.153 0.000 1.318 231 Y HN -0.145 nan 8.280 nan 0.000 0.459 232 E N 0.585 120.850 120.200 0.108 0.000 2.333 232 E HA -0.170 4.179 4.350 -0.000 0.000 0.198 232 E C -0.266 176.348 176.600 0.023 0.000 1.007 232 E CA 1.620 58.055 56.400 0.058 0.000 0.845 232 E CB -0.237 29.504 29.700 0.068 0.000 0.766 232 E HN 0.780 nan 8.360 nan 0.000 0.507 233 N N 0.351 119.062 118.700 0.019 0.000 2.433 233 N HA 0.033 4.773 4.740 -0.000 0.000 0.270 233 N C 0.890 176.320 175.510 -0.133 0.000 1.354 233 N CA -0.035 52.981 53.050 -0.058 0.000 0.889 233 N CB 0.334 38.831 38.487 0.016 0.000 1.285 233 N HN 0.179 nan 8.380 nan 0.000 0.503 234 E N 0.920 121.079 120.200 -0.069 0.000 2.147 234 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 234 E C -0.934 175.561 176.600 -0.176 0.000 1.005 234 E CA 1.521 57.899 56.400 -0.037 0.000 0.810 234 E CB -0.363 29.337 29.700 -0.000 0.000 0.736 234 E HN 0.302 nan 8.360 nan 0.000 0.460 235 P HA -0.156 nan 4.420 nan 0.000 0.215 235 P C 1.634 178.814 177.300 -0.199 0.000 1.157 235 P CA 1.990 64.677 63.100 -0.689 0.000 0.863 235 P CB -0.105 30.703 31.700 -1.486 0.000 0.787 236 V N -1.974 117.903 119.914 -0.061 0.000 2.515 236 V HA -0.141 3.979 4.120 -0.000 0.000 0.250 236 V C 2.156 178.254 176.094 0.008 0.000 1.058 236 V CA 1.402 63.780 62.300 0.130 0.000 1.064 236 V CB -1.419 30.620 31.823 0.359 0.000 0.675 236 V HN -0.025 nan 8.190 nan 0.000 0.461 237 R N -0.130 120.263 120.500 -0.178 0.000 2.096 237 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 237 R C 2.388 178.603 176.300 -0.141 0.000 1.127 237 R CA 1.977 57.848 56.100 -0.382 0.000 0.968 237 R CB -0.623 29.223 30.300 -0.756 0.000 0.861 237 R HN 0.720 nan 8.270 nan 0.000 0.440 238 H N 1.024 120.023 119.070 -0.117 0.000 2.395 238 H HA 0.021 4.577 4.556 -0.000 0.000 0.299 238 H C 1.715 177.058 175.328 0.025 0.000 1.070 238 H CA 1.279 57.320 56.048 -0.011 0.000 1.356 238 H CB 0.299 30.108 29.762 0.078 0.000 1.401 238 H HN -0.124 nan 8.280 nan 0.000 0.524 239 K N -0.014 120.328 120.400 -0.097 0.000 2.148 239 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 239 K C 2.160 178.560 176.600 -0.333 0.000 1.050 239 K CA 0.859 56.889 56.287 -0.428 0.000 0.942 239 K CB -0.277 31.465 32.500 -1.264 0.000 0.724 239 K HN 0.234 nan 8.250 nan 0.000 0.446 240 V N 0.920 120.755 119.914 -0.132 0.000 2.323 240 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 240 V C 2.060 178.106 176.094 -0.080 0.000 1.041 240 V CA 1.403 63.711 62.300 0.012 0.000 1.025 240 V CB -0.496 31.451 31.823 0.206 0.000 0.656 240 V HN 0.141 nan 8.190 nan 0.000 0.451 241 F N 1.517 121.299 119.950 -0.281 0.000 2.120 241 F HA -0.241 4.286 4.527 -0.000 0.000 0.300 241 F C 2.195 177.818 175.800 -0.295 0.000 1.095 241 F CA 2.179 59.973 58.000 -0.343 0.000 1.249 241 F CB -0.372 38.368 39.000 -0.433 0.000 0.995 241 F HN 0.232 nan 8.300 nan 0.000 0.480 242 D N 0.229 120.465 120.400 -0.275 0.000 2.117 242 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 242 D C 2.263 178.479 176.300 -0.141 0.000 0.987 242 D CA 1.267 55.161 54.000 -0.177 0.000 0.829 242 D CB -0.607 40.123 40.800 -0.118 0.000 0.961 242 D HN 0.311 nan 8.370 nan 0.000 0.460 243 L N 0.942 122.071 121.223 -0.156 0.000 2.083 243 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 243 L C 2.057 178.827 176.870 -0.168 0.000 1.083 243 L CA 1.213 55.981 54.840 -0.120 0.000 0.752 243 L CB -0.538 41.478 42.059 -0.072 0.000 0.899 243 L HN 0.003 nan 8.230 nan 0.000 0.433 244 I N -0.758 119.673 120.570 -0.231 0.000 2.394 244 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 244 I C 2.332 178.383 176.117 -0.111 0.000 1.136 244 I CA 1.075 62.229 61.300 -0.244 0.000 1.425 244 I CB -0.823 36.922 38.000 -0.425 0.000 1.079 244 I HN 0.408 nan 8.210 nan 0.000 0.425 245 G N 0.200 108.876 108.800 -0.208 0.000 2.394 245 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 245 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 245 G C 1.273 176.182 174.900 0.013 0.000 1.165 245 G CA 0.502 45.541 45.100 -0.101 0.000 0.784 245 G HN 0.249 nan 8.290 nan 0.000 0.535 246 D N 0.539 120.936 120.400 -0.004 0.000 2.178 246 D HA -0.032 4.608 4.640 -0.000 0.000 0.202 246 D C 2.596 178.886 176.300 -0.017 0.000 0.974 246 D CA 0.314 54.326 54.000 0.019 0.000 0.841 246 D CB -0.074 40.757 40.800 0.051 0.000 0.953 246 D HN 0.263 nan 8.370 nan 0.000 0.478 247 L N 0.012 121.202 121.223 -0.055 0.000 2.131 247 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 247 L C 2.360 179.189 176.870 -0.068 0.000 1.092 247 L CA 0.727 55.502 54.840 -0.107 0.000 0.759 247 L CB -0.377 41.585 42.059 -0.162 0.000 0.903 247 L HN 0.065 nan 8.230 nan 0.000 0.435 248 Y N 0.732 120.884 120.300 -0.247 0.000 2.465 248 Y HA -0.167 4.383 4.550 -0.000 0.000 0.289 248 Y C 2.126 177.897 175.900 -0.215 0.000 1.150 248 Y CA 0.752 58.599 58.100 -0.421 0.000 1.293 248 Y CB -0.468 37.773 38.460 -0.366 0.000 0.977 248 Y HN 0.156 nan 8.280 nan 0.000 0.556 249 L N -0.597 120.627 121.223 0.001 0.000 2.633 249 L HA -0.186 4.153 4.340 -0.000 0.000 0.235 249 L C 1.942 178.826 176.870 0.023 0.000 1.163 249 L CA 0.365 55.210 54.840 0.008 0.000 0.859 249 L CB -0.455 41.638 42.059 0.057 0.000 0.973 249 L HN 0.174 nan 8.230 nan 0.000 0.451 250 L N -0.480 120.687 121.223 -0.093 0.000 2.478 250 L HA -0.000 4.340 4.340 -0.000 0.000 0.223 250 L C 1.733 178.575 176.870 -0.046 0.000 1.140 250 L CA 0.876 55.585 54.840 -0.218 0.000 0.842 250 L CB -0.244 41.471 42.059 -0.573 0.000 0.953 250 L HN 0.523 nan 8.230 nan 0.000 0.452 251 G N -0.686 108.096 108.800 -0.029 0.000 2.254 251 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.225 251 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.225 251 G C 0.230 175.123 174.900 -0.011 0.000 1.003 251 G CA 0.127 45.211 45.100 -0.027 0.000 0.622 251 G HN 0.450 nan 8.290 nan 0.000 0.507 252 S N -0.771 115.001 115.700 0.120 0.000 2.588 252 S HA 0.719 5.189 4.470 -0.000 0.000 0.269 252 S C -3.457 171.304 174.600 0.269 0.000 1.157 252 S CA -1.210 57.121 58.200 0.218 0.000 0.824 252 S CB 2.401 65.690 63.200 0.147 0.000 1.126 252 S HN 0.120 nan 8.310 nan 0.000 0.464 253 P HA 0.175 nan 4.420 nan 0.000 0.263 253 P C -0.845 176.740 177.300 0.476 0.000 1.175 253 P CA 0.019 63.238 63.100 0.198 0.000 0.761 253 P CB 0.301 32.063 31.700 0.103 0.000 0.794 254 V N 4.654 124.959 119.914 0.652 0.000 2.732 254 V HA 0.472 4.592 4.120 -0.000 0.000 0.310 254 V C 0.171 176.559 176.094 0.490 0.000 1.053 254 V CA -0.375 62.268 62.300 0.572 0.000 0.957 254 V CB 1.786 33.910 31.823 0.501 0.000 1.018 254 V HN 0.382 nan 8.190 nan 0.000 0.452 255 K N 2.175 122.834 120.400 0.432 0.000 2.541 255 K HA 0.792 5.111 4.320 -0.000 0.000 0.250 255 K C -0.238 176.520 176.600 0.263 0.000 0.950 255 K CA -0.265 56.177 56.287 0.259 0.000 0.805 255 K CB 1.839 34.394 32.500 0.092 0.000 1.166 255 K HN 1.106 nan 8.250 nan 0.000 0.430 256 G N 1.417 110.341 108.800 0.208 0.000 2.358 256 G HA2 0.110 4.069 3.960 -0.000 0.000 0.301 256 G HA3 0.110 4.069 3.960 -0.000 0.000 0.301 256 G C -1.771 173.031 174.900 -0.164 0.000 1.539 256 G CA -0.922 44.140 45.100 -0.062 0.000 0.893 256 G HN 0.303 nan 8.290 nan 0.000 0.636 257 K N 0.517 120.718 120.400 -0.332 0.000 2.253 257 K HA 0.675 4.995 4.320 -0.000 0.000 0.277 257 K C -1.136 175.270 176.600 -0.323 0.000 1.053 257 K CA -0.554 55.638 56.287 -0.160 0.000 0.892 257 K CB 0.420 32.873 32.500 -0.078 0.000 1.102 257 K HN 0.247 nan 8.250 nan 0.000 0.469 258 F N 3.746 123.780 119.950 0.141 0.000 2.495 258 F HA 0.325 4.852 4.527 -0.000 0.000 0.327 258 F C -0.658 175.261 175.800 0.198 0.000 1.103 258 F CA -0.919 57.174 58.000 0.155 0.000 0.949 258 F CB 1.262 40.343 39.000 0.134 0.000 1.142 258 F HN 0.395 nan 8.300 nan 0.000 0.457 259 Y N 2.127 122.572 120.300 0.242 0.000 2.329 259 Y HA 0.556 5.106 4.550 -0.000 0.000 0.328 259 Y C -0.858 175.138 175.900 0.161 0.000 0.992 259 Y CA -0.678 57.524 58.100 0.170 0.000 1.151 259 Y CB 1.610 40.127 38.460 0.094 0.000 1.150 259 Y HN 0.539 nan 8.280 nan 0.000 0.450 260 S N 6.937 122.309 115.700 -0.546 0.000 2.454 260 S HA 0.543 5.013 4.470 -0.000 0.000 0.306 260 S C -1.636 172.455 174.600 -0.849 0.000 1.100 260 S CA -0.454 57.483 58.200 -0.438 0.000 1.087 260 S CB 0.333 63.487 63.200 -0.077 0.000 1.019 260 S HN 0.563 nan 8.310 nan 0.000 0.480 261 F N 5.965 125.541 119.950 -0.625 0.000 2.347 261 F HA 0.541 5.068 4.527 -0.000 0.000 0.366 261 F C 0.876 176.452 175.800 -0.373 0.000 1.107 261 F CA -0.610 57.092 58.000 -0.495 0.000 1.058 261 F CB 0.293 39.235 39.000 -0.097 0.000 1.236 261 F HN 0.893 nan 8.300 nan 0.000 0.456 262 R N 2.607 122.450 120.500 -1.095 0.000 3.770 262 R HA -0.183 4.157 4.340 -0.000 0.000 0.305 262 R C 0.574 176.743 176.300 -0.219 0.000 1.184 262 R CA 0.564 56.261 56.100 -0.671 0.000 0.823 262 R CB -2.045 27.804 30.300 -0.752 0.000 1.285 262 R HN 0.833 nan 8.270 nan 0.000 0.499 263 G N -0.181 108.548 108.800 -0.118 0.000 2.636 263 G HA2 0.515 4.475 3.960 -0.000 0.000 0.246 263 G HA3 0.515 4.475 3.960 -0.000 0.000 0.246 263 G C 0.429 175.431 174.900 0.170 0.000 1.216 263 G CA 0.333 45.494 45.100 0.103 0.000 0.854 263 G HN 0.325 nan 8.290 nan 0.000 0.572 264 G N -1.941 106.880 108.800 0.034 0.000 2.721 264 G HA2 0.443 4.403 3.960 -0.000 0.000 0.296 264 G HA3 0.443 4.403 3.960 -0.000 0.000 0.296 264 G C 0.399 175.241 174.900 -0.097 0.000 1.383 264 G CA -0.404 44.643 45.100 -0.088 0.000 0.788 264 G HN 0.474 nan 8.290 nan 0.000 0.500 265 H N 0.202 119.265 119.070 -0.012 0.000 2.319 265 H HA -0.104 4.452 4.556 -0.000 0.000 0.297 265 H C 2.914 178.220 175.328 -0.037 0.000 1.097 265 H CA 2.031 58.063 56.048 -0.027 0.000 1.285 265 H CB -0.457 29.282 29.762 -0.039 0.000 1.368 265 H HN 0.345 nan 8.280 nan 0.000 0.495 266 S N 0.767 116.506 115.700 0.065 0.000 2.359 266 S HA -0.146 4.324 4.470 -0.000 0.000 0.223 266 S C 2.321 176.931 174.600 0.017 0.000 1.039 266 S CA 1.230 59.435 58.200 0.009 0.000 1.042 266 S CB -0.480 62.703 63.200 -0.028 0.000 0.915 266 S HN 0.131 nan 8.310 nan 0.000 0.439 267 L N 2.449 123.683 121.223 0.018 0.000 2.093 267 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 267 L C 1.732 178.622 176.870 0.033 0.000 1.085 267 L CA 1.526 56.381 54.840 0.026 0.000 0.755 267 L CB -0.997 41.079 42.059 0.028 0.000 0.904 267 L HN 0.135 nan 8.230 nan 0.000 0.435 268 N N -0.705 118.015 118.700 0.034 0.000 2.069 268 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 268 N C 1.902 177.424 175.510 0.019 0.000 1.031 268 N CA 1.677 54.744 53.050 0.028 0.000 0.852 268 N CB -0.605 37.902 38.487 0.033 0.000 1.018 268 N HN 0.225 nan 8.380 nan 0.000 0.423 269 V N 1.164 121.097 119.914 0.032 0.000 2.515 269 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 269 V C 2.360 178.457 176.094 0.006 0.000 1.058 269 V CA 1.287 63.599 62.300 0.020 0.000 1.064 269 V CB -0.340 31.501 31.823 0.031 0.000 0.675 269 V HN 0.332 nan 8.190 nan 0.000 0.461 270 K N -0.312 120.096 120.400 0.013 0.000 2.097 270 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 270 K C 2.139 178.745 176.600 0.009 0.000 1.050 270 K CA 1.406 57.700 56.287 0.012 0.000 0.938 270 K CB -0.160 32.352 32.500 0.020 0.000 0.718 270 K HN 0.360 nan 8.250 nan 0.000 0.442 271 L N 0.839 122.075 121.223 0.022 0.000 2.017 271 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 271 L C 1.934 178.804 176.870 0.000 0.000 1.073 271 L CA 1.474 56.340 54.840 0.043 0.000 0.745 271 L CB -0.413 41.696 42.059 0.084 0.000 0.894 271 L HN -0.052 nan 8.230 nan 0.000 0.432 272 V N -0.027 119.851 119.914 -0.060 0.000 2.287 272 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 272 V C 2.618 178.542 176.094 -0.284 0.000 1.053 272 V CA 2.250 64.442 62.300 -0.180 0.000 1.027 272 V CB -0.719 30.988 31.823 -0.193 0.000 0.646 272 V HN 0.481 nan 8.190 nan 0.000 0.447 273 K N -0.592 119.675 120.400 -0.222 0.000 2.103 273 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 273 K C 2.224 178.764 176.600 -0.101 0.000 1.048 273 K CA 1.379 57.542 56.287 -0.206 0.000 0.930 273 K CB -0.180 32.304 32.500 -0.027 0.000 0.716 273 K HN 0.397 nan 8.250 nan 0.000 0.444 274 E N 1.050 121.226 120.200 -0.041 0.000 2.028 274 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 274 E C 2.115 178.739 176.600 0.039 0.000 0.988 274 E CA 0.891 57.298 56.400 0.013 0.000 0.799 274 E CB -0.273 29.448 29.700 0.036 0.000 0.755 274 E HN 0.256 nan 8.360 nan 0.000 0.447 275 L N 0.575 121.827 121.223 0.047 0.000 2.129 275 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 275 L C 2.435 179.434 176.870 0.215 0.000 1.087 275 L CA 1.157 56.093 54.840 0.160 0.000 0.757 275 L CB -0.480 41.662 42.059 0.138 0.000 0.896 275 L HN 0.072 nan 8.230 nan 0.000 0.434 276 A N 0.149 122.976 122.820 0.011 0.000 1.841 276 A HA -0.217 4.103 4.320 -0.000 0.000 0.214 276 A C 2.266 179.920 177.584 0.115 0.000 1.195 276 A CA 1.669 53.731 52.037 0.042 0.000 0.611 276 A CB -0.383 18.486 19.000 -0.218 0.000 0.835 276 A HN 0.271 nan 8.150 nan 0.000 0.443 277 K N -0.193 120.248 120.400 0.067 0.000 1.990 277 K HA -0.254 4.066 4.320 -0.000 0.000 0.225 277 K C 2.044 178.692 176.600 0.081 0.000 1.053 277 K CA 2.107 58.436 56.287 0.071 0.000 0.982 277 K CB -0.318 32.212 32.500 0.051 0.000 0.734 277 K HN 0.235 nan 8.250 nan 0.000 0.448 278 K N 1.389 121.839 120.400 0.083 0.000 1.980 278 K HA -0.165 4.155 4.320 -0.000 0.000 0.231 278 K C 1.151 177.796 176.600 0.073 0.000 1.018 278 K CA 1.545 57.876 56.287 0.074 0.000 1.063 278 K CB -0.576 31.972 32.500 0.080 0.000 0.731 278 K HN 0.170 nan 8.250 nan 0.000 0.456 279 Q N 0.000 119.853 119.800 0.088 0.000 2.315 279 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 279 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 279 Q CB 0.000 28.647 28.738 -0.152 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481