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 3a2w_1_C DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVST DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL YEE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.232 177.300 -0.113 0.000 1.155 2 P CA 0.000 63.048 63.100 -0.087 0.000 0.800 2 P CB 0.000 31.665 31.700 -0.058 0.000 0.726 3 G N -0.426 108.291 108.800 -0.140 0.000 2.659 3 G HA2 0.548 4.508 3.960 0.000 0.000 0.296 3 G HA3 0.548 4.508 3.960 0.000 0.000 0.296 3 G C -1.533 173.303 174.900 -0.107 0.000 1.369 3 G CA -0.720 44.287 45.100 -0.154 0.000 0.937 3 G HN 0.488 nan 8.290 nan 0.000 0.485 4 S N 1.155 116.815 115.700 -0.066 0.000 2.520 4 S HA 0.561 5.031 4.470 0.000 0.000 0.324 4 S C 0.105 174.712 174.600 0.012 0.000 1.069 4 S CA -0.824 57.359 58.200 -0.028 0.000 1.121 4 S CB 0.005 63.192 63.200 -0.022 0.000 0.971 4 S HN 0.884 nan 8.310 nan 0.000 0.463 5 I N 2.710 123.306 120.570 0.044 0.000 2.648 5 I HA 0.744 4.914 4.170 0.000 0.000 0.304 5 I C -2.929 173.270 176.117 0.137 0.000 1.009 5 I CA -2.842 58.548 61.300 0.150 0.000 1.114 5 I CB 0.008 38.156 38.000 0.246 0.000 1.293 5 I HN 0.292 nan 8.210 nan 0.000 0.449 6 P HA 0.436 nan 4.420 nan 0.000 0.273 6 P C -0.810 176.577 177.300 0.144 0.000 1.250 6 P CA -0.268 62.887 63.100 0.091 0.000 0.793 6 P CB 0.646 32.354 31.700 0.013 0.000 1.011 7 L N 0.503 121.780 121.223 0.090 0.000 2.333 7 L HA 0.479 4.819 4.340 0.000 0.000 0.269 7 L C 0.354 177.270 176.870 0.077 0.000 1.010 7 L CA -1.160 53.731 54.840 0.085 0.000 0.818 7 L CB 1.104 43.193 42.059 0.051 0.000 1.306 7 L HN 0.245 nan 8.230 nan 0.000 0.430 8 I N 1.635 122.245 120.570 0.065 0.000 2.683 8 I HA 0.046 4.216 4.170 0.000 0.000 0.286 8 I C 1.270 177.404 176.117 0.028 0.000 1.175 8 I CA 1.387 62.714 61.300 0.045 0.000 1.429 8 I CB 0.476 38.495 38.000 0.032 0.000 1.371 8 I HN 0.993 nan 8.210 nan 0.000 0.569 9 G N 4.413 113.223 108.800 0.016 0.000 2.254 9 G HA2 -0.199 3.761 3.960 0.000 0.000 0.225 9 G HA3 -0.199 3.761 3.960 0.000 0.000 0.225 9 G C 0.134 175.038 174.900 0.008 0.000 1.003 9 G CA -0.423 44.680 45.100 0.005 0.000 0.622 9 G HN 0.615 nan 8.290 nan 0.000 0.507 10 E N 0.512 120.724 120.200 0.020 0.000 2.318 10 E HA 0.520 4.871 4.350 0.000 0.000 0.265 10 E C 0.474 177.092 176.600 0.030 0.000 1.069 10 E CA -0.828 55.584 56.400 0.019 0.000 0.893 10 E CB 1.175 30.884 29.700 0.015 0.000 1.076 10 E HN 0.358 nan 8.360 nan 0.000 0.414 11 R N 1.480 121.999 120.500 0.031 0.000 2.543 11 R HA 0.078 4.418 4.340 0.000 0.000 0.277 11 R C -0.656 175.701 176.300 0.096 0.000 1.074 11 R CA -0.343 55.796 56.100 0.065 0.000 1.076 11 R CB 0.334 30.669 30.300 0.058 0.000 0.993 11 R HN 0.455 nan 8.270 nan 0.000 0.459 12 F N 6.965 126.926 119.950 0.019 0.000 2.578 12 F HA 0.137 4.664 4.527 0.000 0.000 0.376 12 F C -1.545 174.274 175.800 0.031 0.000 1.085 12 F CA -1.497 56.521 58.000 0.031 0.000 1.260 12 F CB 0.462 39.522 39.000 0.099 0.000 1.095 12 F HN 0.511 nan 8.300 nan 0.000 0.573 13 P HA -0.123 nan 4.420 nan 0.000 0.261 13 P C -0.847 176.458 177.300 0.008 0.000 1.173 13 P CA 0.173 63.139 63.100 -0.223 0.000 0.760 13 P CB 0.493 31.980 31.700 -0.356 0.000 0.783 14 E N 4.141 124.371 120.200 0.051 0.000 2.376 14 E HA 0.274 4.624 4.350 0.000 0.000 0.266 14 E C -0.037 176.603 176.600 0.066 0.000 1.009 14 E CA 0.121 56.576 56.400 0.091 0.000 0.902 14 E CB 0.065 29.797 29.700 0.054 0.000 0.972 14 E HN 0.421 nan 8.360 nan 0.000 0.439 15 M N 1.561 121.215 119.600 0.090 0.000 2.484 15 M HA 0.322 4.802 4.480 0.000 0.000 0.292 15 M C -1.341 174.984 176.300 0.042 0.000 1.123 15 M CA -0.788 54.546 55.300 0.057 0.000 0.910 15 M CB 1.489 34.125 32.600 0.060 0.000 1.782 15 M HN 0.318 nan 8.290 nan 0.000 0.512 16 E N 2.452 122.660 120.200 0.014 0.000 2.200 16 E HA 0.643 4.993 4.350 0.000 0.000 0.283 16 E C -1.056 175.536 176.600 -0.014 0.000 1.015 16 E CA -0.767 55.627 56.400 -0.009 0.000 0.819 16 E CB 1.698 31.390 29.700 -0.012 0.000 1.081 16 E HN 0.602 nan 8.360 nan 0.000 0.397 17 V N 0.915 120.808 119.914 -0.034 0.000 2.960 17 V HA 0.611 4.731 4.120 0.000 0.000 0.315 17 V C -0.240 175.823 176.094 -0.052 0.000 1.087 17 V CA -0.828 61.452 62.300 -0.033 0.000 0.982 17 V CB 1.941 33.749 31.823 -0.025 0.000 1.039 17 V HN 0.554 nan 8.190 nan 0.000 0.437 18 T N 2.910 117.439 114.554 -0.042 0.000 2.749 18 T HA 0.659 5.010 4.350 0.000 0.000 0.287 18 T C 0.222 174.895 174.700 -0.044 0.000 0.970 18 T CA 0.103 62.171 62.100 -0.052 0.000 0.980 18 T CB 0.951 69.786 68.868 -0.056 0.000 0.924 18 T HN 1.253 nan 8.240 nan 0.000 0.456 19 T N -1.033 113.491 114.554 -0.049 0.000 2.905 19 T HA 0.429 4.780 4.350 0.000 0.000 0.283 19 T C 0.428 175.121 174.700 -0.012 0.000 1.031 19 T CA -0.863 61.222 62.100 -0.025 0.000 1.002 19 T CB 1.325 70.152 68.868 -0.068 0.000 1.200 19 T HN 0.394 nan 8.240 nan 0.000 0.560 20 D N -1.683 118.728 120.400 0.019 0.000 2.336 20 D HA 0.031 4.671 4.640 0.000 0.000 0.229 20 D C 0.879 177.293 176.300 0.191 0.000 1.061 20 D CA 0.391 54.424 54.000 0.054 0.000 0.875 20 D CB -0.614 40.241 40.800 0.091 0.000 0.904 20 D HN 0.834 nan 8.370 nan 0.000 0.525 21 H N -1.015 118.037 119.070 -0.031 0.000 2.893 21 H HA 0.451 5.007 4.556 0.000 0.000 0.270 21 H C 0.815 176.110 175.328 -0.054 0.000 1.095 21 H CA -0.323 55.705 56.048 -0.033 0.000 1.186 21 H CB 1.064 30.815 29.762 -0.018 0.000 1.562 21 H HN 0.271 nan 8.280 nan 0.000 0.536 22 G N 0.686 109.514 108.800 0.048 0.000 2.373 22 G HA2 -0.174 3.786 3.960 0.000 0.000 0.634 22 G HA3 -0.174 3.786 3.960 0.000 0.000 0.634 22 G C -1.222 173.642 174.900 -0.059 0.000 1.267 22 G CA -0.693 44.398 45.100 -0.016 0.000 1.008 22 G HN 0.047 nan 8.290 nan 0.000 0.497 23 V N 1.279 121.152 119.914 -0.069 0.000 2.465 23 V HA 0.684 4.804 4.120 0.000 0.000 0.279 23 V C 0.925 176.936 176.094 -0.137 0.000 1.045 23 V CA 0.463 62.710 62.300 -0.087 0.000 0.938 23 V CB 0.703 32.492 31.823 -0.057 0.000 0.986 23 V HN 1.161 nan 8.190 nan 0.000 0.467 24 I N 1.466 121.926 120.570 -0.183 0.000 2.994 24 I HA 0.655 4.825 4.170 0.000 0.000 0.306 24 I C -0.899 175.118 176.117 -0.167 0.000 1.195 24 I CA -1.142 59.998 61.300 -0.266 0.000 1.001 24 I CB 2.331 39.924 38.000 -0.678 0.000 1.244 24 I HN 0.506 nan 8.210 nan 0.000 0.437 25 K N 4.394 124.727 120.400 -0.112 0.000 2.185 25 K HA 0.664 4.984 4.320 0.000 0.000 0.269 25 K C -1.644 174.931 176.600 -0.041 0.000 0.987 25 K CA -0.608 55.652 56.287 -0.045 0.000 0.865 25 K CB 1.363 33.858 32.500 -0.009 0.000 1.090 25 K HN 0.711 nan 8.250 nan 0.000 0.450 26 L N 6.372 127.595 121.223 -0.001 0.000 2.325 26 L HA 0.439 4.779 4.340 0.000 0.000 0.278 26 L C -1.601 175.372 176.870 0.172 0.000 1.023 26 L CA -1.997 52.849 54.840 0.008 0.000 0.811 26 L CB 2.011 44.056 42.059 -0.023 0.000 1.249 26 L HN 0.635 nan 8.230 nan 0.000 0.431 27 P HA 0.056 nan 4.420 nan 0.000 0.261 27 P C 0.188 177.552 177.300 0.107 0.000 1.268 27 P CA 0.089 63.280 63.100 0.151 0.000 0.833 27 P CB 0.482 32.416 31.700 0.390 0.000 1.231 28 D N 0.354 120.799 120.400 0.075 0.000 2.154 28 D HA -0.254 4.386 4.640 0.000 0.000 0.190 28 D C 1.863 178.153 176.300 -0.017 0.000 1.003 28 D CA 1.602 55.625 54.000 0.038 0.000 0.849 28 D CB -1.227 39.590 40.800 0.028 0.000 0.942 28 D HN 0.310 nan 8.370 nan 0.000 0.446 29 H N -1.273 117.678 119.070 -0.198 0.000 2.394 29 H HA -0.205 4.351 4.556 0.000 0.000 0.297 29 H C 1.545 176.611 175.328 -0.437 0.000 1.113 29 H CA 1.824 57.645 56.048 -0.379 0.000 1.277 29 H CB -0.212 29.177 29.762 -0.622 0.000 1.370 29 H HN 0.359 nan 8.280 nan 0.000 0.506 30 Y N -1.988 118.235 120.300 -0.128 0.000 2.389 30 Y HA 0.023 4.573 4.550 0.000 0.000 0.292 30 Y C 2.633 178.530 175.900 -0.006 0.000 1.117 30 Y CA 0.536 58.581 58.100 -0.092 0.000 1.195 30 Y CB 0.018 38.458 38.460 -0.033 0.000 1.076 30 Y HN 0.007 nan 8.280 nan 0.000 0.548 31 V N -0.517 119.493 119.914 0.160 0.000 2.282 31 V HA -0.331 3.790 4.120 0.000 0.000 0.249 31 V C 2.174 178.298 176.094 0.050 0.000 1.057 31 V CA 2.322 64.688 62.300 0.109 0.000 1.032 31 V CB -0.902 30.973 31.823 0.087 0.000 0.645 31 V HN 0.353 nan 8.190 nan 0.000 0.447 32 S N -0.687 115.010 115.700 -0.004 0.000 2.419 32 S HA -0.256 4.214 4.470 0.000 0.000 0.235 32 S C 1.733 176.313 174.600 -0.034 0.000 1.019 32 S CA 1.405 59.584 58.200 -0.034 0.000 0.982 32 S CB -0.302 62.848 63.200 -0.083 0.000 0.789 32 S HN 0.731 nan 8.310 nan 0.000 0.490 33 Q N -0.352 119.429 119.800 -0.030 0.000 2.282 33 Q HA 0.293 4.633 4.340 0.000 0.000 0.206 33 Q C 1.155 177.193 176.000 0.064 0.000 0.878 33 Q CA 0.205 56.006 55.803 -0.003 0.000 0.944 33 Q CB 0.504 29.226 28.738 -0.026 0.000 1.100 33 Q HN 0.538 nan 8.270 nan 0.000 0.509 34 G N 2.011 110.861 108.800 0.083 0.000 2.225 34 G HA2 -0.312 3.648 3.960 0.000 0.000 0.267 34 G HA3 -0.312 3.648 3.960 0.000 0.000 0.267 34 G C -0.163 174.849 174.900 0.186 0.000 1.024 34 G CA 0.439 45.608 45.100 0.116 0.000 0.784 34 G HN 0.199 nan 8.290 nan 0.000 0.507 35 K N -1.240 119.294 120.400 0.223 0.000 2.118 35 K HA 0.532 4.852 4.320 0.000 0.000 0.254 35 K C -0.146 176.685 176.600 0.385 0.000 0.961 35 K CA -0.888 55.582 56.287 0.305 0.000 0.876 35 K CB 1.091 33.774 32.500 0.304 0.000 1.077 35 K HN 0.121 nan 8.250 nan 0.000 0.440 36 W N 2.199 123.555 121.300 0.094 0.000 2.298 36 W HA 0.400 5.060 4.660 0.000 0.000 0.358 36 W C -0.186 176.356 176.519 0.038 0.000 1.241 36 W CA -0.128 57.239 57.345 0.038 0.000 1.385 36 W CB 0.471 29.926 29.460 -0.009 0.000 1.225 36 W HN 0.444 nan 8.180 nan 0.000 0.654 37 F N -0.866 119.083 119.950 -0.000 0.000 2.628 37 F HA 0.688 5.215 4.527 0.000 0.000 0.309 37 F C -1.778 173.905 175.800 -0.195 0.000 1.108 37 F CA -1.623 56.204 58.000 -0.288 0.000 0.971 37 F CB 0.514 39.018 39.000 -0.827 0.000 1.279 37 F HN -0.045 nan 8.300 nan 0.000 0.441 38 V N 5.010 124.865 119.914 -0.099 0.000 2.334 38 V HA 0.352 4.472 4.120 0.000 0.000 0.281 38 V C -0.687 175.392 176.094 -0.024 0.000 1.016 38 V CA -0.610 61.618 62.300 -0.120 0.000 0.832 38 V CB 1.201 32.896 31.823 -0.213 0.000 0.999 38 V HN 0.770 nan 8.190 nan 0.000 0.439 39 L N 8.110 129.387 121.223 0.090 0.000 2.264 39 L HA 0.676 5.016 4.340 0.000 0.000 0.289 39 L C -0.762 176.234 176.870 0.211 0.000 1.044 39 L CA -0.051 54.870 54.840 0.133 0.000 0.807 39 L CB 0.737 42.923 42.059 0.211 0.000 1.192 39 L HN 0.636 nan 8.230 nan 0.000 0.425 40 F N 2.639 122.550 119.950 -0.065 0.000 2.588 40 F HA 0.808 5.335 4.527 0.000 0.000 0.310 40 F C -0.390 175.460 175.800 0.082 0.000 1.082 40 F CA -0.737 57.250 58.000 -0.021 0.000 0.929 40 F CB 1.506 40.384 39.000 -0.203 0.000 1.254 40 F HN 0.524 nan 8.300 nan 0.000 0.455 41 S N 1.412 117.217 115.700 0.175 0.000 2.689 41 S HA 0.793 5.263 4.470 0.000 0.000 0.306 41 S C -1.292 173.527 174.600 0.365 0.000 1.104 41 S CA -0.518 57.774 58.200 0.153 0.000 0.973 41 S CB 1.749 65.046 63.200 0.161 0.000 1.121 41 S HN 1.202 nan 8.310 nan 0.000 0.523 42 H N -1.801 117.400 119.070 0.219 0.000 3.016 42 H HA 0.484 5.040 4.556 0.000 0.000 0.362 42 H C -3.175 172.249 175.328 0.160 0.000 1.233 42 H CA -1.798 54.404 56.048 0.257 0.000 1.124 42 H CB 0.557 30.570 29.762 0.418 0.000 1.850 42 H HN 0.322 nan 8.280 nan 0.000 0.549 43 P HA 0.013 nan 4.420 nan 0.000 0.213 43 P C -0.075 177.203 177.300 -0.036 0.000 1.170 43 P CA 2.569 65.692 63.100 0.038 0.000 0.898 43 P CB 0.208 31.913 31.700 0.008 0.000 0.787 44 A N -2.102 120.666 122.820 -0.086 0.000 2.612 44 A HA 0.452 4.772 4.320 0.000 0.000 0.293 44 A C -1.443 175.957 177.584 -0.306 0.000 1.075 44 A CA -0.653 51.294 52.037 -0.150 0.000 0.680 44 A CB 0.427 19.318 19.000 -0.181 0.000 1.279 44 A HN -0.161 nan 8.150 nan 0.000 0.411 45 D N -0.193 119.944 120.400 -0.437 0.000 2.357 45 D HA 0.484 5.124 4.640 0.000 0.000 0.242 45 D C 0.092 175.775 176.300 -1.030 0.000 1.153 45 D CA 0.662 53.956 54.000 -1.176 0.000 0.918 45 D CB -0.148 40.247 40.800 -0.674 0.000 1.181 45 D HN 0.529 nan 8.370 nan 0.000 0.435 46 F N -1.324 117.581 119.950 -1.742 0.000 3.040 46 F HA -0.240 4.287 4.527 0.000 0.000 0.298 46 F C 0.267 175.747 175.800 -0.533 0.000 0.948 46 F CA 0.415 57.891 58.000 -0.872 0.000 1.022 46 F CB -1.970 36.714 39.000 -0.527 0.000 1.023 46 F HN 0.200 nan 8.300 nan 0.000 0.742 47 T N -2.361 111.970 114.554 -0.372 0.000 2.848 47 T HA 0.479 4.829 4.350 0.000 0.000 0.285 47 T C -1.223 173.473 174.700 -0.006 0.000 0.995 47 T CA -1.670 60.340 62.100 -0.151 0.000 0.970 47 T CB 2.920 71.705 68.868 -0.138 0.000 0.976 47 T HN -0.139 nan 8.240 nan 0.000 0.441 48 P HA -0.169 nan 4.420 nan 0.000 0.213 48 P C 1.648 179.026 177.300 0.129 0.000 1.170 48 P CA 0.960 64.107 63.100 0.079 0.000 0.902 48 P CB -0.118 31.608 31.700 0.044 0.000 0.789 49 V N 0.692 120.673 119.914 0.112 0.000 2.287 49 V HA -0.219 3.901 4.120 0.000 0.000 0.248 49 V C 2.836 179.056 176.094 0.209 0.000 1.053 49 V CA 2.514 64.896 62.300 0.138 0.000 1.027 49 V CB -1.630 30.265 31.823 0.120 0.000 0.646 49 V HN 0.178 nan 8.190 nan 0.000 0.447 50 S N -0.263 115.585 115.700 0.247 0.000 2.370 50 S HA -0.228 4.242 4.470 0.000 0.000 0.226 50 S C 2.062 176.972 174.600 0.516 0.000 1.033 50 S CA 2.019 60.451 58.200 0.387 0.000 1.011 50 S CB -0.498 62.876 63.200 0.290 0.000 0.852 50 S HN 0.702 nan 8.310 nan 0.000 0.457 51 T N 2.167 117.001 114.554 0.466 0.000 2.746 51 T HA -0.121 4.229 4.350 0.000 0.000 0.267 51 T C 2.425 177.290 174.700 0.276 0.000 1.039 51 T CA 1.814 64.149 62.100 0.393 0.000 1.142 51 T CB -0.865 68.229 68.868 0.377 0.000 0.866 51 T HN 0.784 nan 8.240 nan 0.000 0.444 52 T N 1.059 115.753 114.554 0.234 0.000 2.788 52 T HA -0.104 4.246 4.350 0.000 0.000 0.268 52 T C 1.736 176.527 174.700 0.152 0.000 1.044 52 T CA 1.262 63.462 62.100 0.167 0.000 1.139 52 T CB -0.380 68.562 68.868 0.124 0.000 0.867 52 T HN 0.484 nan 8.240 nan 0.000 0.454 53 E N 0.241 120.566 120.200 0.208 0.000 2.047 53 E HA 0.009 4.359 4.350 0.000 0.000 0.191 53 E C 1.863 178.614 176.600 0.252 0.000 0.987 53 E CA 0.980 57.471 56.400 0.152 0.000 0.799 53 E CB -0.297 29.533 29.700 0.217 0.000 0.752 53 E HN 0.493 nan 8.360 nan 0.000 0.449 54 F N 0.680 120.769 119.950 0.231 0.000 2.171 54 F HA -0.195 4.332 4.527 0.000 0.000 0.300 54 F C 2.306 178.221 175.800 0.192 0.000 1.090 54 F CA 0.781 58.948 58.000 0.279 0.000 1.293 54 F CB -0.442 38.532 39.000 -0.043 0.000 1.013 54 F HN -0.127 nan 8.300 nan 0.000 0.486 55 V N -1.351 118.710 119.914 0.246 0.000 2.343 55 V HA -0.293 3.827 4.120 0.000 0.000 0.247 55 V C 2.529 178.695 176.094 0.119 0.000 1.051 55 V CA 2.063 64.449 62.300 0.143 0.000 1.036 55 V CB -0.789 31.099 31.823 0.107 0.000 0.654 55 V HN 0.401 nan 8.190 nan 0.000 0.451 56 S N -0.813 114.923 115.700 0.060 0.000 2.368 56 S HA -0.179 4.291 4.470 0.000 0.000 0.225 56 S C 1.885 176.454 174.600 -0.051 0.000 1.030 56 S CA 1.694 59.862 58.200 -0.053 0.000 0.999 56 S CB -0.420 62.665 63.200 -0.192 0.000 0.844 56 S HN 0.542 nan 8.310 nan 0.000 0.459 57 F N 1.573 121.508 119.950 -0.025 0.000 2.146 57 F HA 0.022 4.549 4.527 0.000 0.000 0.298 57 F C 2.601 178.515 175.800 0.189 0.000 1.096 57 F CA 0.837 58.809 58.000 -0.046 0.000 1.275 57 F CB -0.474 38.301 39.000 -0.374 0.000 1.008 57 F HN 0.292 nan 8.300 nan 0.000 0.480 58 A N 0.315 123.401 122.820 0.443 0.000 1.877 58 A HA -0.195 4.125 4.320 0.000 0.000 0.216 58 A C 2.216 179.964 177.584 0.273 0.000 1.186 58 A CA 1.495 53.738 52.037 0.343 0.000 0.620 58 A CB -0.642 18.459 19.000 0.169 0.000 0.822 58 A HN 0.281 nan 8.150 nan 0.000 0.443 59 R N -0.863 119.749 120.500 0.187 0.000 2.152 59 R HA -0.040 4.300 4.340 0.000 0.000 0.232 59 R C 1.792 178.184 176.300 0.154 0.000 1.117 59 R CA 1.337 57.519 56.100 0.136 0.000 0.981 59 R CB -0.174 30.171 30.300 0.075 0.000 0.870 59 R HN 0.457 nan 8.270 nan 0.000 0.451 60 R N -0.931 119.686 120.500 0.194 0.000 2.334 60 R HA 0.015 4.355 4.340 0.000 0.000 0.216 60 R C 1.229 177.736 176.300 0.345 0.000 0.905 60 R CA -0.109 56.092 56.100 0.168 0.000 1.064 60 R CB 0.028 30.370 30.300 0.070 0.000 1.046 60 R HN 0.162 nan 8.270 nan 0.000 0.508 61 Y N 2.462 122.936 120.300 0.291 0.000 2.069 61 Y HA -0.309 4.241 4.550 0.000 0.000 0.278 61 Y C 1.769 177.818 175.900 0.248 0.000 1.175 61 Y CA 1.807 60.101 58.100 0.323 0.000 1.134 61 Y CB -0.041 38.584 38.460 0.276 0.000 0.965 61 Y HN 0.065 nan 8.280 nan 0.000 0.498 62 E N -0.556 119.743 120.200 0.165 0.000 2.130 62 E HA -0.247 4.103 4.350 0.000 0.000 0.196 62 E C 1.864 178.453 176.600 -0.018 0.000 0.998 62 E CA 1.269 57.687 56.400 0.031 0.000 0.806 62 E CB -0.179 29.564 29.700 0.073 0.000 0.738 62 E HN 0.544 nan 8.360 nan 0.000 0.459 63 D N -0.116 120.272 120.400 -0.020 0.000 2.117 63 D HA -0.137 4.503 4.640 0.000 0.000 0.197 63 D C 1.730 177.908 176.300 -0.204 0.000 0.987 63 D CA 0.962 54.892 54.000 -0.116 0.000 0.829 63 D CB -0.235 40.432 40.800 -0.221 0.000 0.961 63 D HN 0.141 nan 8.370 nan 0.000 0.460 64 F N 1.364 121.233 119.950 -0.136 0.000 2.146 64 F HA -0.124 4.403 4.527 0.000 0.000 0.298 64 F C 2.745 178.428 175.800 -0.196 0.000 1.096 64 F CA 0.945 58.842 58.000 -0.171 0.000 1.275 64 F CB -0.249 38.651 39.000 -0.165 0.000 1.008 64 F HN -0.088 nan 8.300 nan 0.000 0.480 65 Q N -0.056 119.688 119.800 -0.094 0.000 2.096 65 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 65 Q C 2.271 178.235 176.000 -0.060 0.000 0.982 65 Q CA 1.416 57.139 55.803 -0.133 0.000 0.850 65 Q CB -0.324 28.286 28.738 -0.213 0.000 0.901 65 Q HN 0.399 nan 8.270 nan 0.000 0.422 66 R N 0.286 120.753 120.500 -0.054 0.000 2.127 66 R HA -0.107 4.233 4.340 0.000 0.000 0.238 66 R C 1.843 178.116 176.300 -0.045 0.000 1.134 66 R CA 0.913 56.991 56.100 -0.038 0.000 0.975 66 R CB -0.138 30.146 30.300 -0.028 0.000 0.865 66 R HN 0.270 nan 8.270 nan 0.000 0.447 67 L N -0.535 120.649 121.223 -0.066 0.000 2.591 67 L HA 0.196 4.536 4.340 0.000 0.000 0.228 67 L C 0.891 177.693 176.870 -0.114 0.000 1.133 67 L CA 0.195 54.969 54.840 -0.110 0.000 0.880 67 L CB 0.259 42.223 42.059 -0.159 0.000 1.033 67 L HN 0.363 nan 8.230 nan 0.000 0.450 68 G N 1.009 109.784 108.800 -0.041 0.000 2.225 68 G HA2 -0.223 3.737 3.960 0.000 0.000 0.264 68 G HA3 -0.223 3.737 3.960 0.000 0.000 0.264 68 G C -0.188 174.749 174.900 0.062 0.000 1.060 68 G CA 0.089 45.198 45.100 0.015 0.000 0.833 68 G HN 0.137 nan 8.290 nan 0.000 0.498 69 V N 0.342 120.289 119.914 0.055 0.000 2.444 69 V HA 0.572 4.693 4.120 0.000 0.000 0.294 69 V C -0.101 176.028 176.094 0.058 0.000 1.022 69 V CA -1.076 61.295 62.300 0.117 0.000 0.850 69 V CB 1.897 33.828 31.823 0.179 0.000 0.992 69 V HN 0.336 nan 8.190 nan 0.000 0.426 70 D N 2.972 123.387 120.400 0.025 0.000 2.385 70 D HA 0.703 5.344 4.640 0.000 0.000 0.254 70 D C -0.859 175.335 176.300 -0.177 0.000 1.053 70 D CA -0.266 53.724 54.000 -0.016 0.000 0.992 70 D CB 2.043 42.901 40.800 0.097 0.000 1.145 70 D HN 0.345 nan 8.370 nan 0.000 0.523 71 L N 1.406 122.536 121.223 -0.155 0.000 2.354 71 L HA 0.623 4.963 4.340 0.000 0.000 0.264 71 L C -0.402 176.306 176.870 -0.269 0.000 1.008 71 L CA -0.875 53.712 54.840 -0.421 0.000 0.819 71 L CB 2.586 44.088 42.059 -0.928 0.000 1.339 71 L HN 0.287 nan 8.230 nan 0.000 0.420 72 I N 0.551 120.951 120.570 -0.283 0.000 2.649 72 I HA 0.558 4.728 4.170 0.000 0.000 0.289 72 I C -0.279 175.596 176.117 -0.404 0.000 1.222 72 I CA -0.145 61.049 61.300 -0.176 0.000 1.046 72 I CB 1.909 39.847 38.000 -0.103 0.000 1.272 72 I HN 0.659 nan 8.210 nan 0.000 0.425 73 G N 6.878 115.432 108.800 -0.409 0.000 2.535 73 G HA2 0.662 4.622 3.960 0.000 0.000 0.303 73 G HA3 0.662 4.622 3.960 0.000 0.000 0.303 73 G C -1.475 173.271 174.900 -0.256 0.000 1.237 73 G CA -0.477 44.191 45.100 -0.720 0.000 0.986 73 G HN 0.470 nan 8.290 nan 0.000 0.494 74 L N 0.392 121.532 121.223 -0.139 0.000 2.641 74 L HA 0.665 5.005 4.340 0.000 0.000 0.261 74 L C -0.658 176.154 176.870 -0.098 0.000 0.926 74 L CA -0.450 54.370 54.840 -0.034 0.000 0.917 74 L CB 1.181 43.225 42.059 -0.025 0.000 1.361 74 L HN 1.037 nan 8.230 nan 0.000 0.417 75 S N 2.781 118.427 115.700 -0.090 0.000 2.596 75 S HA 0.414 4.884 4.470 0.000 0.000 0.270 75 S C 0.072 174.665 174.600 -0.012 0.000 1.155 75 S CA 0.040 58.103 58.200 -0.229 0.000 0.827 75 S CB 1.902 64.750 63.200 -0.586 0.000 1.130 75 S HN 0.617 nan 8.310 nan 0.000 0.467 76 V N 1.156 121.059 119.914 -0.018 0.000 3.510 76 V HA 0.135 4.255 4.120 0.000 0.000 0.270 76 V C 0.053 176.149 176.094 0.003 0.000 1.201 76 V CA 0.906 63.199 62.300 -0.012 0.000 1.166 76 V CB -1.185 30.597 31.823 -0.070 0.000 0.825 76 V HN 0.796 nan 8.190 nan 0.000 0.484 77 D N 0.642 121.073 120.400 0.052 0.000 2.354 77 D HA 0.241 4.882 4.640 0.000 0.000 0.247 77 D C 0.451 176.626 176.300 -0.207 0.000 1.138 77 D CA 0.551 54.556 54.000 0.009 0.000 0.958 77 D CB 1.578 42.444 40.800 0.110 0.000 1.144 77 D HN 0.490 nan 8.370 nan 0.000 0.458 78 S N -0.965 114.617 115.700 -0.196 0.000 2.645 78 S HA 0.118 4.589 4.470 0.000 0.000 0.266 78 S C 1.494 175.757 174.600 -0.561 0.000 1.258 78 S CA -0.579 57.467 58.200 -0.257 0.000 0.990 78 S CB 1.091 64.308 63.200 0.028 0.000 0.967 78 S HN 0.323 nan 8.310 nan 0.000 0.556 79 V N -1.551 118.037 119.914 -0.544 0.000 2.759 79 V HA -0.005 4.115 4.120 0.000 0.000 0.256 79 V C 1.703 177.537 176.094 -0.434 0.000 1.080 79 V CA 1.212 63.183 62.300 -0.548 0.000 1.101 79 V CB -1.618 29.877 31.823 -0.547 0.000 0.698 79 V HN 0.787 nan 8.190 nan 0.000 0.477 80 F N 1.374 121.307 119.950 -0.029 0.000 2.206 80 F HA 0.013 4.540 4.527 0.000 0.000 0.298 80 F C 2.749 178.617 175.800 0.113 0.000 1.090 80 F CA 1.553 59.581 58.000 0.047 0.000 1.323 80 F CB -0.718 38.304 39.000 0.036 0.000 1.028 80 F HN 0.058 nan 8.300 nan 0.000 0.492 81 S N -1.081 114.772 115.700 0.255 0.000 2.383 81 S HA -0.167 4.303 4.470 0.000 0.000 0.227 81 S C 1.738 176.535 174.600 0.328 0.000 1.026 81 S CA 0.986 59.378 58.200 0.320 0.000 0.981 81 S CB -0.428 62.930 63.200 0.263 0.000 0.818 81 S HN 0.338 nan 8.310 nan 0.000 0.472 82 H N 1.606 120.745 119.070 0.114 0.000 2.290 82 H HA 0.036 4.592 4.556 0.000 0.000 0.298 82 H C 2.070 177.447 175.328 0.081 0.000 1.087 82 H CA 1.143 57.251 56.048 0.100 0.000 1.291 82 H CB -0.713 29.073 29.762 0.039 0.000 1.369 82 H HN 0.349 nan 8.280 nan 0.000 0.492 83 I N 0.318 121.013 120.570 0.209 0.000 2.226 83 I HA -0.233 3.937 4.170 0.000 0.000 0.245 83 I C 2.256 178.482 176.117 0.181 0.000 1.100 83 I CA 1.021 62.407 61.300 0.143 0.000 1.374 83 I CB -0.140 37.929 38.000 0.115 0.000 1.057 83 I HN 0.088 nan 8.210 nan 0.000 0.413 84 K N 0.039 120.603 120.400 0.274 0.000 2.026 84 K HA -0.230 4.091 4.320 0.000 0.000 0.208 84 K C 1.788 178.641 176.600 0.421 0.000 1.048 84 K CA 1.387 57.903 56.287 0.381 0.000 0.929 84 K CB -0.754 32.055 32.500 0.514 0.000 0.713 84 K HN 0.407 nan 8.250 nan 0.000 0.439 85 W N 2.696 123.944 121.300 -0.087 0.000 2.358 85 W HA -0.137 4.523 4.660 0.000 0.000 0.303 85 W C 1.748 178.179 176.519 -0.148 0.000 1.208 85 W CA 1.374 58.372 57.345 -0.579 0.000 1.274 85 W CB -0.202 28.634 29.460 -1.041 0.000 1.138 85 W HN 0.020 nan 8.180 nan 0.000 0.515 86 K N -0.094 120.215 120.400 -0.153 0.000 2.097 86 K HA -0.189 4.131 4.320 0.000 0.000 0.206 86 K C 1.917 178.472 176.600 -0.077 0.000 1.049 86 K CA 1.874 58.009 56.287 -0.254 0.000 0.933 86 K CB -0.326 32.064 32.500 -0.184 0.000 0.717 86 K HN 0.241 nan 8.250 nan 0.000 0.442 87 E N -0.275 119.962 120.200 0.062 0.000 2.077 87 E HA -0.221 4.129 4.350 0.000 0.000 0.193 87 E C 1.734 178.424 176.600 0.151 0.000 0.989 87 E CA 1.097 57.556 56.400 0.097 0.000 0.800 87 E CB -0.142 29.649 29.700 0.151 0.000 0.746 87 E HN 0.390 nan 8.360 nan 0.000 0.452 88 W N 1.671 123.051 121.300 0.134 0.000 2.333 88 W HA -0.194 4.467 4.660 0.000 0.000 0.316 88 W C 1.877 178.499 176.519 0.172 0.000 1.215 88 W CA 1.551 59.051 57.345 0.260 0.000 1.278 88 W CB -0.234 29.447 29.460 0.368 0.000 1.154 88 W HN -0.067 nan 8.180 nan 0.000 0.486 89 I N 0.417 121.140 120.570 0.254 0.000 2.127 89 I HA -0.364 3.806 4.170 0.000 0.000 0.241 89 I C 2.486 178.530 176.117 -0.122 0.000 1.075 89 I CA 2.216 63.541 61.300 0.041 0.000 1.334 89 I CB -0.920 36.980 38.000 -0.167 0.000 1.040 89 I HN 0.133 nan 8.210 nan 0.000 0.405 90 E N 1.211 121.344 120.200 -0.112 0.000 2.085 90 E HA -0.296 4.054 4.350 0.000 0.000 0.194 90 E C 2.356 178.863 176.600 -0.156 0.000 0.994 90 E CA 1.378 57.709 56.400 -0.115 0.000 0.801 90 E CB -0.034 29.612 29.700 -0.090 0.000 0.743 90 E HN 0.295 nan 8.360 nan 0.000 0.453 91 R N -0.693 119.689 120.500 -0.197 0.000 2.066 91 R HA -0.119 4.221 4.340 0.000 0.000 0.232 91 R C 2.311 178.325 176.300 -0.477 0.000 1.131 91 R CA 1.786 57.701 56.100 -0.309 0.000 0.955 91 R CB -0.134 29.974 30.300 -0.320 0.000 0.851 91 R HN 0.376 nan 8.270 nan 0.000 0.432 92 H N -0.870 117.862 119.070 -0.563 0.000 2.497 92 H HA 0.057 4.613 4.556 0.000 0.000 0.282 92 H C 1.585 176.703 175.328 -0.351 0.000 1.003 92 H CA 0.895 56.591 56.048 -0.587 0.000 1.307 92 H CB 0.620 29.659 29.762 -1.205 0.000 1.437 92 H HN 0.216 nan 8.280 nan 0.000 0.544 93 I N -0.729 119.733 120.570 -0.180 0.000 3.854 93 I HA 0.126 4.296 4.170 0.000 0.000 0.312 93 I C 1.583 177.664 176.117 -0.060 0.000 1.273 93 I CA 0.869 62.134 61.300 -0.057 0.000 1.298 93 I CB -0.170 37.837 38.000 0.012 0.000 1.071 93 I HN 0.300 nan 8.210 nan 0.000 0.428 94 G N 1.770 110.512 108.800 -0.097 0.000 2.143 94 G HA2 -0.205 3.756 3.960 0.000 0.000 0.249 94 G HA3 -0.205 3.756 3.960 0.000 0.000 0.249 94 G C 0.186 175.053 174.900 -0.055 0.000 0.981 94 G CA 0.206 45.259 45.100 -0.079 0.000 0.665 94 G HN 0.184 nan 8.290 nan 0.000 0.528 95 V N 0.588 120.470 119.914 -0.054 0.000 2.448 95 V HA 0.616 4.736 4.120 0.000 0.000 0.295 95 V C 0.596 176.649 176.094 -0.068 0.000 1.025 95 V CA -0.862 61.414 62.300 -0.039 0.000 0.859 95 V CB 1.734 33.550 31.823 -0.012 0.000 0.988 95 V HN 0.469 nan 8.190 nan 0.000 0.431 96 R N 5.093 125.554 120.500 -0.064 0.000 2.229 96 R HA 0.459 4.799 4.340 0.000 0.000 0.328 96 R C -0.748 175.467 176.300 -0.142 0.000 1.009 96 R CA -0.680 55.363 56.100 -0.095 0.000 0.864 96 R CB 0.699 30.958 30.300 -0.069 0.000 1.085 96 R HN 0.554 nan 8.270 nan 0.000 0.453 97 I N 8.384 128.818 120.570 -0.227 0.000 2.363 97 I HA 0.141 4.311 4.170 0.000 0.000 0.292 97 I C -1.357 174.504 176.117 -0.425 0.000 1.075 97 I CA -2.528 58.527 61.300 -0.409 0.000 1.333 97 I CB 0.997 38.693 38.000 -0.508 0.000 1.415 97 I HN 0.667 nan 8.210 nan 0.000 0.502 98 P HA 0.032 nan 4.420 nan 0.000 0.245 98 P C 0.032 177.208 177.300 -0.207 0.000 1.203 98 P CA 0.414 63.325 63.100 -0.315 0.000 0.792 98 P CB 0.209 31.692 31.700 -0.362 0.000 0.997 99 F N 0.578 120.375 119.950 -0.256 0.000 2.450 99 F HA 0.801 5.329 4.527 0.000 0.000 0.328 99 F C -2.634 172.980 175.800 -0.310 0.000 1.068 99 F CA -3.707 54.197 58.000 -0.159 0.000 1.007 99 F CB -0.478 38.411 39.000 -0.186 0.000 1.251 99 F HN -0.320 nan 8.300 nan 0.000 0.492 100 P HA 0.366 nan 4.420 nan 0.000 0.276 100 P C -0.885 176.326 177.300 -0.147 0.000 1.244 100 P CA -0.094 62.617 63.100 -0.649 0.000 0.801 100 P CB 1.945 33.312 31.700 -0.554 0.000 1.006 101 I N 2.129 122.619 120.570 -0.132 0.000 2.436 101 I HA 0.366 4.536 4.170 0.000 0.000 0.289 101 I C 0.625 176.776 176.117 0.057 0.000 1.010 101 I CA -1.140 60.145 61.300 -0.024 0.000 1.098 101 I CB 1.810 39.715 38.000 -0.158 0.000 1.266 101 I HN 0.154 nan 8.210 nan 0.000 0.434 102 I N 4.804 125.402 120.570 0.048 0.000 2.575 102 I HA 0.276 4.446 4.170 0.000 0.000 0.285 102 I C 0.621 176.871 176.117 0.222 0.000 1.085 102 I CA -0.057 61.290 61.300 0.079 0.000 1.403 102 I CB 1.192 39.206 38.000 0.023 0.000 1.409 102 I HN 0.636 nan 8.210 nan 0.000 0.557 103 A N 4.492 127.382 122.820 0.117 0.000 2.273 103 A HA 0.327 4.647 4.320 0.000 0.000 0.320 103 A C -0.416 177.162 177.584 -0.009 0.000 1.358 103 A CA -0.375 51.671 52.037 0.015 0.000 0.910 103 A CB 0.177 19.041 19.000 -0.228 0.000 1.159 103 A HN 0.711 nan 8.150 nan 0.000 0.526 104 D N 3.627 124.035 120.400 0.013 0.000 2.930 104 D HA 0.365 5.005 4.640 0.000 0.000 0.304 104 D C -1.752 174.538 176.300 -0.018 0.000 1.298 104 D CA -1.781 52.218 54.000 -0.002 0.000 0.949 104 D CB 0.719 41.526 40.800 0.012 0.000 1.013 104 D HN 0.207 nan 8.370 nan 0.000 0.510 105 P HA -0.178 nan 4.420 nan 0.000 0.216 105 P C 0.932 178.212 177.300 -0.033 0.000 1.154 105 P CA 1.126 64.207 63.100 -0.031 0.000 0.865 105 P CB 0.242 31.927 31.700 -0.025 0.000 0.789 106 Q N -1.965 117.820 119.800 -0.025 0.000 2.246 106 Q HA 0.232 4.572 4.340 0.000 0.000 0.202 106 Q C 1.348 177.332 176.000 -0.025 0.000 0.883 106 Q CA 0.667 56.455 55.803 -0.026 0.000 0.952 106 Q CB -0.356 28.371 28.738 -0.019 0.000 1.078 106 Q HN 0.281 nan 8.270 nan 0.000 0.493 107 G N 0.752 109.537 108.800 -0.024 0.000 2.166 107 G HA2 -0.363 3.597 3.960 0.000 0.000 0.260 107 G HA3 -0.363 3.597 3.960 0.000 0.000 0.260 107 G C 1.048 175.944 174.900 -0.005 0.000 0.986 107 G CA 1.044 46.136 45.100 -0.015 0.000 0.683 107 G HN 0.369 nan 8.290 nan 0.000 0.527 108 T N 0.199 114.749 114.554 -0.008 0.000 2.580 108 T HA -0.182 4.168 4.350 0.000 0.000 0.265 108 T C 2.562 177.258 174.700 -0.006 0.000 1.063 108 T CA 2.079 64.174 62.100 -0.008 0.000 1.170 108 T CB -0.348 68.515 68.868 -0.009 0.000 0.863 108 T HN 0.330 nan 8.240 nan 0.000 0.418 109 V N 1.789 121.703 119.914 0.000 0.000 2.287 109 V HA -0.198 3.922 4.120 0.000 0.000 0.248 109 V C 2.907 179.007 176.094 0.010 0.000 1.053 109 V CA 1.757 64.058 62.300 0.002 0.000 1.027 109 V CB -1.363 30.473 31.823 0.022 0.000 0.646 109 V HN 0.574 nan 8.190 nan 0.000 0.447 110 A N -0.064 122.776 122.820 0.032 0.000 1.917 110 A HA -0.296 4.024 4.320 0.000 0.000 0.219 110 A C 2.380 180.007 177.584 0.072 0.000 1.182 110 A CA 2.281 54.360 52.037 0.070 0.000 0.633 110 A CB -0.557 18.483 19.000 0.066 0.000 0.819 110 A HN 0.539 nan 8.150 nan 0.000 0.448 111 R N -1.149 119.371 120.500 0.035 0.000 2.075 111 R HA -0.037 4.304 4.340 0.000 0.000 0.232 111 R C 2.425 178.730 176.300 0.007 0.000 1.126 111 R CA 1.363 57.477 56.100 0.023 0.000 0.963 111 R CB -0.265 30.038 30.300 0.004 0.000 0.858 111 R HN 0.480 nan 8.270 nan 0.000 0.435 112 R N 0.370 120.858 120.500 -0.021 0.000 2.148 112 R HA -0.019 4.321 4.340 0.000 0.000 0.227 112 R C 1.657 177.907 176.300 -0.083 0.000 1.103 112 R CA 0.874 56.936 56.100 -0.063 0.000 0.983 112 R CB 0.026 30.267 30.300 -0.098 0.000 0.874 112 R HN 0.222 nan 8.270 nan 0.000 0.451 113 L N -0.719 120.478 121.223 -0.044 0.000 2.640 113 L HA 0.266 4.607 4.340 0.000 0.000 0.230 113 L C 0.780 177.829 176.870 0.297 0.000 1.123 113 L CA -0.005 54.839 54.840 0.007 0.000 0.900 113 L CB 0.498 42.459 42.059 -0.163 0.000 1.146 113 L HN 0.296 nan 8.230 nan 0.000 0.484 114 G N 1.207 110.123 108.800 0.192 0.000 2.323 114 G HA2 -0.282 3.678 3.960 0.000 0.000 0.292 114 G HA3 -0.282 3.678 3.960 0.000 0.000 0.292 114 G C 0.608 175.728 174.900 0.368 0.000 1.040 114 G CA 0.271 45.487 45.100 0.194 0.000 0.942 114 G HN 0.379 nan 8.290 nan 0.000 0.506 115 L N -1.264 120.181 121.223 0.370 0.000 2.558 115 L HA 0.316 4.656 4.340 0.000 0.000 0.225 115 L C 1.368 178.455 176.870 0.363 0.000 1.128 115 L CA 0.178 55.272 54.840 0.424 0.000 0.868 115 L CB 0.112 42.370 42.059 0.332 0.000 1.006 115 L HN 0.269 nan 8.230 nan 0.000 0.454 116 L N 0.237 121.647 121.223 0.312 0.000 2.255 116 L HA 0.308 4.649 4.340 0.000 0.000 0.289 116 L C 0.071 177.122 176.870 0.302 0.000 1.046 116 L CA -0.155 54.830 54.840 0.242 0.000 0.816 116 L CB 0.527 42.654 42.059 0.113 0.000 1.197 116 L HN 0.145 nan 8.230 nan 0.000 0.427 117 H N 1.205 120.294 119.070 0.031 0.000 2.915 117 H HA 0.341 4.897 4.556 0.000 0.000 0.298 117 H C 0.757 176.091 175.328 0.010 0.000 1.516 117 H CA -0.630 55.420 56.048 0.002 0.000 1.480 117 H CB 1.710 31.468 29.762 -0.007 0.000 1.847 117 H HN 0.645 nan 8.280 nan 0.000 0.806 118 A N 0.329 123.224 122.820 0.125 0.000 2.019 118 A HA -0.159 4.161 4.320 0.000 0.000 0.219 118 A C 1.964 179.592 177.584 0.074 0.000 1.164 118 A CA 1.487 53.564 52.037 0.067 0.000 0.644 118 A CB -0.568 18.454 19.000 0.037 0.000 0.805 118 A HN 0.771 nan 8.150 nan 0.000 0.449 119 E N -0.262 119.995 120.200 0.096 0.000 2.021 119 E HA -0.121 4.229 4.350 0.000 0.000 0.200 119 E C 0.721 177.367 176.600 0.076 0.000 1.015 119 E CA 1.317 57.763 56.400 0.076 0.000 0.824 119 E CB -0.030 29.715 29.700 0.076 0.000 0.762 119 E HN 0.459 nan 8.360 nan 0.000 0.454 120 S N -2.252 113.505 115.700 0.096 0.000 2.557 120 S HA 0.506 4.976 4.470 0.000 0.000 0.291 120 S C -0.087 174.565 174.600 0.086 0.000 1.116 120 S CA -0.229 58.032 58.200 0.102 0.000 0.992 120 S CB 1.815 65.106 63.200 0.152 0.000 1.028 120 S HN 0.192 nan 8.310 nan 0.000 0.484 121 A N 2.950 125.804 122.820 0.055 0.000 2.178 121 A HA 0.150 4.471 4.320 0.000 0.000 0.211 121 A C 1.816 179.393 177.584 -0.012 0.000 1.157 121 A CA 1.286 53.339 52.037 0.027 0.000 0.780 121 A CB -0.655 18.354 19.000 0.013 0.000 0.828 121 A HN 1.007 nan 8.150 nan 0.000 0.476 122 T N -3.743 110.789 114.554 -0.038 0.000 3.023 122 T HA 0.187 4.538 4.350 0.000 0.000 0.249 122 T C 0.620 175.071 174.700 -0.415 0.000 1.050 122 T CA 0.169 62.139 62.100 -0.215 0.000 1.088 122 T CB -0.174 68.535 68.868 -0.266 0.000 0.946 122 T HN 0.449 nan 8.240 nan 0.000 0.480 123 H N 2.090 121.171 119.070 0.018 0.000 2.572 123 H HA 0.462 5.018 4.556 0.000 0.000 0.359 123 H C 0.067 175.416 175.328 0.035 0.000 1.134 123 H CA -0.486 55.570 56.048 0.012 0.000 1.187 123 H CB 1.853 31.616 29.762 0.001 0.000 1.597 123 H HN 0.346 nan 8.280 nan 0.000 0.524 124 T N -0.648 113.989 114.554 0.138 0.000 2.860 124 T HA 0.334 4.684 4.350 0.000 0.000 0.299 124 T C 1.105 175.883 174.700 0.130 0.000 1.045 124 T CA -0.696 61.482 62.100 0.131 0.000 1.071 124 T CB 0.626 69.567 68.868 0.122 0.000 0.985 124 T HN 0.387 nan 8.240 nan 0.000 0.537 125 V N 0.496 120.471 119.914 0.101 0.000 3.743 125 V HA 0.518 4.638 4.120 0.000 0.000 0.274 125 V C 0.592 176.781 176.094 0.159 0.000 1.001 125 V CA -1.280 61.066 62.300 0.077 0.000 0.890 125 V CB -0.094 31.677 31.823 -0.087 0.000 1.225 125 V HN 0.890 nan 8.190 nan 0.000 0.411 126 R N 0.883 121.496 120.500 0.188 0.000 3.436 126 R HA 0.476 4.816 4.340 0.000 0.000 0.247 126 R C 0.339 176.772 176.300 0.221 0.000 1.434 126 R CA 0.141 56.387 56.100 0.244 0.000 1.543 126 R CB 0.345 30.794 30.300 0.248 0.000 1.289 126 R HN 0.972 nan 8.270 nan 0.000 0.664 127 G N 0.331 109.253 108.800 0.204 0.000 2.537 127 G HA2 0.418 4.378 3.960 0.000 0.000 0.273 127 G HA3 0.418 4.378 3.960 0.000 0.000 0.273 127 G C -0.577 174.340 174.900 0.028 0.000 1.189 127 G CA -0.255 44.860 45.100 0.025 0.000 0.881 127 G HN 0.187 nan 8.290 nan 0.000 0.535 128 V N 0.696 120.463 119.914 -0.246 0.000 2.567 128 V HA 0.384 4.505 4.120 0.000 0.000 0.298 128 V C -1.317 174.587 176.094 -0.317 0.000 1.047 128 V CA -0.619 61.626 62.300 -0.092 0.000 0.880 128 V CB 1.342 33.136 31.823 -0.048 0.000 1.009 128 V HN 0.577 nan 8.190 nan 0.000 0.429 129 F N 4.647 124.589 119.950 -0.013 0.000 2.444 129 F HA 0.635 5.162 4.527 0.000 0.000 0.342 129 F C 0.192 175.925 175.800 -0.112 0.000 1.121 129 F CA -0.704 57.282 58.000 -0.024 0.000 0.997 129 F CB 1.674 40.742 39.000 0.113 0.000 1.130 129 F HN 0.262 nan 8.300 nan 0.000 0.454 130 I N 4.779 125.357 120.570 0.014 0.000 2.330 130 I HA 0.362 4.533 4.170 0.000 0.000 0.286 130 I C -0.861 175.161 176.117 -0.158 0.000 1.025 130 I CA -0.652 60.623 61.300 -0.043 0.000 1.197 130 I CB 0.975 39.016 38.000 0.067 0.000 1.358 130 I HN 0.213 nan 8.210 nan 0.000 0.467 131 V N 5.351 124.985 119.914 -0.466 0.000 2.513 131 V HA 0.291 4.411 4.120 0.000 0.000 0.299 131 V C -0.144 175.531 176.094 -0.697 0.000 1.035 131 V CA -0.745 61.173 62.300 -0.638 0.000 0.889 131 V CB 1.897 33.031 31.823 -1.148 0.000 0.988 131 V HN 0.745 nan 8.190 nan 0.000 0.440 132 D N 3.785 123.652 120.400 -0.889 0.000 2.451 132 D HA 0.379 5.019 4.640 0.000 0.000 0.259 132 D C 1.083 176.876 176.300 -0.845 0.000 1.201 132 D CA -0.155 52.867 54.000 -1.629 0.000 1.028 132 D CB 1.221 40.941 40.800 -1.800 0.000 1.095 132 D HN 0.515 nan 8.370 nan 0.000 0.539 133 A N -0.574 121.769 122.820 -0.796 0.000 2.259 133 A HA -0.102 4.218 4.320 0.000 0.000 0.212 133 A C 1.809 179.336 177.584 -0.095 0.000 1.178 133 A CA 0.810 52.744 52.037 -0.172 0.000 0.734 133 A CB -0.638 18.396 19.000 0.056 0.000 0.774 133 A HN 0.512 nan 8.150 nan 0.000 0.481 134 R N -1.870 118.528 120.500 -0.169 0.000 2.362 134 R HA 0.280 4.620 4.340 0.000 0.000 0.227 134 R C 1.185 177.461 176.300 -0.039 0.000 0.905 134 R CA 0.561 56.615 56.100 -0.076 0.000 1.067 134 R CB 0.271 30.520 30.300 -0.085 0.000 1.078 134 R HN 0.590 nan 8.270 nan 0.000 0.516 135 G N 0.790 109.556 108.800 -0.057 0.000 2.132 135 G HA2 -0.232 3.728 3.960 0.000 0.000 0.234 135 G HA3 -0.232 3.728 3.960 0.000 0.000 0.234 135 G C -0.045 174.863 174.900 0.013 0.000 0.989 135 G CA -0.048 45.079 45.100 0.045 0.000 0.676 135 G HN 0.116 nan 8.290 nan 0.000 0.522 136 V N 1.895 121.747 119.914 -0.103 0.000 2.407 136 V HA 0.460 4.581 4.120 0.000 0.000 0.278 136 V C 1.231 177.252 176.094 -0.121 0.000 1.037 136 V CA -0.811 61.439 62.300 -0.082 0.000 0.900 136 V CB 1.480 33.239 31.823 -0.106 0.000 0.983 136 V HN 0.326 nan 8.190 nan 0.000 0.459 137 I N 6.138 126.702 120.570 -0.009 0.000 2.683 137 I HA 0.117 4.288 4.170 0.000 0.000 0.286 137 I C 1.283 177.384 176.117 -0.025 0.000 1.175 137 I CA 0.172 61.488 61.300 0.026 0.000 1.429 137 I CB 0.419 38.509 38.000 0.150 0.000 1.371 137 I HN 0.630 nan 8.210 nan 0.000 0.569 138 R N 3.182 123.655 120.500 -0.046 0.000 2.316 138 R HA 0.298 4.638 4.340 0.000 0.000 0.201 138 R C -0.153 176.157 176.300 0.016 0.000 0.888 138 R CA 0.358 56.443 56.100 -0.024 0.000 1.041 138 R CB 0.673 30.954 30.300 -0.032 0.000 1.115 138 R HN 0.578 nan 8.270 nan 0.000 0.559 139 T N 0.807 115.368 114.554 0.010 0.000 3.047 139 T HA 0.518 4.868 4.350 0.000 0.000 0.340 139 T C -1.025 173.621 174.700 -0.090 0.000 1.421 139 T CA -0.523 61.571 62.100 -0.011 0.000 1.090 139 T CB 2.427 71.304 68.868 0.015 0.000 1.292 139 T HN -0.126 nan 8.240 nan 0.000 0.480 140 M N 3.289 122.800 119.600 -0.149 0.000 2.327 140 M HA 0.609 5.089 4.480 0.000 0.000 0.298 140 M C -1.533 174.575 176.300 -0.321 0.000 1.065 140 M CA -0.693 54.371 55.300 -0.392 0.000 0.916 140 M CB 2.115 34.464 32.600 -0.418 0.000 1.630 140 M HN 0.297 nan 8.290 nan 0.000 0.442 141 L N 2.788 123.749 121.223 -0.437 0.000 2.408 141 L HA 0.568 4.908 4.340 0.000 0.000 0.268 141 L C -1.642 175.058 176.870 -0.283 0.000 0.986 141 L CA -0.731 54.010 54.840 -0.166 0.000 0.820 141 L CB 1.854 43.955 42.059 0.069 0.000 1.303 141 L HN 0.620 nan 8.230 nan 0.000 0.411 142 Y N 1.819 122.165 120.300 0.077 0.000 2.555 142 Y HA 0.445 4.995 4.550 0.000 0.000 0.326 142 Y C -0.560 175.394 175.900 0.089 0.000 0.984 142 Y CA -0.557 57.583 58.100 0.067 0.000 1.298 142 Y CB 0.962 39.437 38.460 0.025 0.000 1.094 142 Y HN 0.334 nan 8.280 nan 0.000 0.500 143 Y N 4.868 125.223 120.300 0.091 0.000 2.354 143 Y HA 0.406 4.956 4.550 0.000 0.000 0.322 143 Y C -1.916 174.021 175.900 0.061 0.000 1.253 143 Y CA -2.377 55.766 58.100 0.070 0.000 1.272 143 Y CB 0.852 39.349 38.460 0.062 0.000 1.255 143 Y HN 0.329 nan 8.280 nan 0.000 0.500 144 P HA 0.123 nan 4.420 nan 0.000 0.301 144 P C 0.218 177.598 177.300 0.134 0.000 1.309 144 P CA -0.342 62.825 63.100 0.111 0.000 0.782 144 P CB 1.042 32.782 31.700 0.066 0.000 1.282 145 M N 0.072 119.730 119.600 0.096 0.000 2.159 145 M HA -0.124 4.356 4.480 0.000 0.000 0.263 145 M C 1.733 178.088 176.300 0.092 0.000 1.063 145 M CA 1.934 57.289 55.300 0.093 0.000 1.110 145 M CB -1.574 31.063 32.600 0.061 0.000 1.374 145 M HN 0.475 nan 8.290 nan 0.000 0.411 146 E N 0.213 120.462 120.200 0.081 0.000 2.435 146 E HA 0.033 4.384 4.350 0.000 0.000 0.195 146 E C 0.594 177.248 176.600 0.091 0.000 1.029 146 E CA 0.203 56.647 56.400 0.072 0.000 0.865 146 E CB 0.029 29.761 29.700 0.052 0.000 0.833 146 E HN 0.412 nan 8.360 nan 0.000 0.510 147 L N 1.588 122.887 121.223 0.128 0.000 2.325 147 L HA 0.535 4.875 4.340 0.000 0.000 0.281 147 L C -0.029 176.962 176.870 0.202 0.000 1.004 147 L CA -0.686 54.251 54.840 0.163 0.000 0.823 147 L CB 1.614 43.784 42.059 0.185 0.000 1.236 147 L HN 0.037 nan 8.230 nan 0.000 0.415 148 G N 4.063 112.944 108.800 0.135 0.000 2.444 148 G HA2 0.370 4.330 3.960 0.000 0.000 0.268 148 G HA3 0.370 4.330 3.960 0.000 0.000 0.268 148 G C -0.173 174.716 174.900 -0.018 0.000 1.203 148 G CA -0.510 44.630 45.100 0.068 0.000 0.835 148 G HN 0.668 nan 8.290 nan 0.000 0.543 149 R N -0.481 119.871 120.500 -0.247 0.000 2.774 149 R HA 0.235 4.575 4.340 0.000 0.000 0.269 149 R C -0.261 175.848 176.300 -0.318 0.000 1.068 149 R CA -0.543 55.214 56.100 -0.573 0.000 1.180 149 R CB 0.581 30.452 30.300 -0.715 0.000 1.077 149 R HN 0.341 nan 8.270 nan 0.000 0.513 150 L N 2.847 123.904 121.223 -0.276 0.000 2.321 150 L HA 0.153 4.493 4.340 0.000 0.000 0.272 150 L C 0.453 177.172 176.870 -0.251 0.000 1.050 150 L CA 0.077 54.815 54.840 -0.171 0.000 0.893 150 L CB 1.307 43.339 42.059 -0.045 0.000 1.272 150 L HN 0.541 nan 8.230 nan 0.000 0.435 151 V N 2.680 122.371 119.914 -0.371 0.000 2.453 151 V HA -0.237 3.883 4.120 0.000 0.000 0.252 151 V C 1.624 177.537 176.094 -0.300 0.000 1.068 151 V CA 1.910 63.925 62.300 -0.474 0.000 1.070 151 V CB -0.699 30.695 31.823 -0.714 0.000 0.664 151 V HN 0.731 nan 8.190 nan 0.000 0.461 152 D N -0.203 120.055 120.400 -0.237 0.000 2.264 152 D HA -0.150 4.490 4.640 0.000 0.000 0.208 152 D C 2.169 178.365 176.300 -0.172 0.000 0.966 152 D CA 1.174 55.040 54.000 -0.222 0.000 0.864 152 D CB 0.074 40.808 40.800 -0.111 0.000 0.933 152 D HN 0.557 nan 8.370 nan 0.000 0.499 153 E N 1.071 121.205 120.200 -0.110 0.000 2.158 153 E HA -0.055 4.295 4.350 0.000 0.000 0.191 153 E C 2.036 178.606 176.600 -0.049 0.000 0.982 153 E CA 0.470 56.844 56.400 -0.043 0.000 0.823 153 E CB -0.278 29.421 29.700 -0.001 0.000 0.766 153 E HN 0.273 nan 8.360 nan 0.000 0.468 154 I N 0.134 120.660 120.570 -0.074 0.000 2.394 154 I HA -0.202 3.968 4.170 0.000 0.000 0.251 154 I C 2.166 178.253 176.117 -0.050 0.000 1.136 154 I CA 0.658 61.959 61.300 0.002 0.000 1.425 154 I CB -0.170 37.884 38.000 0.091 0.000 1.079 154 I HN 0.148 nan 8.210 nan 0.000 0.425 155 L N 0.284 121.324 121.223 -0.305 0.000 2.072 155 L HA -0.151 4.189 4.340 0.000 0.000 0.205 155 L C 2.798 179.444 176.870 -0.374 0.000 1.079 155 L CA 1.125 55.555 54.840 -0.684 0.000 0.752 155 L CB -0.454 40.719 42.059 -1.475 0.000 0.906 155 L HN 0.181 nan 8.230 nan 0.000 0.436 156 R N 0.545 120.960 120.500 -0.143 0.000 2.096 156 R HA -0.163 4.178 4.340 0.000 0.000 0.235 156 R C 2.241 178.606 176.300 0.108 0.000 1.127 156 R CA 1.391 57.586 56.100 0.158 0.000 0.968 156 R CB -0.192 30.211 30.300 0.172 0.000 0.861 156 R HN 0.321 nan 8.270 nan 0.000 0.440 157 I N 0.658 121.253 120.570 0.041 0.000 2.142 157 I HA -0.274 3.896 4.170 0.000 0.000 0.240 157 I C 2.505 178.634 176.117 0.021 0.000 1.078 157 I CA 1.498 62.827 61.300 0.048 0.000 1.343 157 I CB -0.445 37.587 38.000 0.052 0.000 1.046 157 I HN 0.149 nan 8.210 nan 0.000 0.405 158 V N -0.199 119.704 119.914 -0.019 0.000 2.287 158 V HA -0.288 3.832 4.120 0.000 0.000 0.248 158 V C 2.554 178.501 176.094 -0.244 0.000 1.053 158 V CA 2.173 64.387 62.300 -0.143 0.000 1.027 158 V CB -0.897 30.827 31.823 -0.165 0.000 0.646 158 V HN 0.298 nan 8.190 nan 0.000 0.447 159 K N 1.812 122.144 120.400 -0.113 0.000 2.009 159 K HA -0.058 4.262 4.320 0.000 0.000 0.210 159 K C 2.182 178.744 176.600 -0.063 0.000 1.049 159 K CA 2.283 58.546 56.287 -0.041 0.000 0.929 159 K CB -1.212 31.405 32.500 0.195 0.000 0.714 159 K HN 0.603 nan 8.250 nan 0.000 0.440 160 A N 0.339 123.147 122.820 -0.021 0.000 1.908 160 A HA -0.123 4.197 4.320 0.000 0.000 0.218 160 A C 2.038 179.527 177.584 -0.157 0.000 1.181 160 A CA 1.524 53.467 52.037 -0.157 0.000 0.627 160 A CB -0.660 18.302 19.000 -0.064 0.000 0.818 160 A HN 0.292 nan 8.150 nan 0.000 0.445 161 L N -0.030 121.152 121.223 -0.067 0.000 1.994 161 L HA -0.163 4.177 4.340 0.000 0.000 0.208 161 L C 2.389 179.268 176.870 0.015 0.000 1.071 161 L CA 2.149 57.008 54.840 0.032 0.000 0.745 161 L CB -0.986 41.198 42.059 0.209 0.000 0.892 161 L HN 0.395 nan 8.230 nan 0.000 0.431 162 K N -0.866 119.445 120.400 -0.147 0.000 2.057 162 K HA -0.159 4.161 4.320 0.000 0.000 0.207 162 K C 2.139 178.693 176.600 -0.076 0.000 1.049 162 K CA 1.078 57.282 56.287 -0.138 0.000 0.931 162 K CB -0.296 31.999 32.500 -0.341 0.000 0.714 162 K HN 0.230 nan 8.250 nan 0.000 0.440 163 L N 0.210 121.359 121.223 -0.124 0.000 2.017 163 L HA -0.146 4.194 4.340 0.000 0.000 0.208 163 L C 2.606 179.402 176.870 -0.124 0.000 1.073 163 L CA 1.505 56.266 54.840 -0.132 0.000 0.745 163 L CB -0.915 41.007 42.059 -0.228 0.000 0.894 163 L HN 0.382 nan 8.230 nan 0.000 0.432 164 G N -0.549 108.159 108.800 -0.153 0.000 2.440 164 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 164 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 164 G C 1.119 175.996 174.900 -0.039 0.000 1.154 164 G CA 1.012 46.043 45.100 -0.116 0.000 0.767 164 G HN 0.302 nan 8.290 nan 0.000 0.552 165 D N 0.622 121.027 120.400 0.007 0.000 2.097 165 D HA -0.111 4.530 4.640 0.000 0.000 0.195 165 D C 3.049 179.370 176.300 0.036 0.000 0.989 165 D CA 1.718 55.748 54.000 0.050 0.000 0.827 165 D CB -0.371 40.508 40.800 0.131 0.000 0.966 165 D HN 0.455 nan 8.370 nan 0.000 0.456 166 S N -0.231 115.483 115.700 0.025 0.000 2.395 166 S HA -0.063 4.407 4.470 0.000 0.000 0.225 166 S C 1.728 176.336 174.600 0.013 0.000 1.027 166 S CA 0.402 58.616 58.200 0.023 0.000 0.965 166 S CB -0.224 62.987 63.200 0.019 0.000 0.812 166 S HN 0.054 nan 8.310 nan 0.000 0.482 167 L N 1.113 122.333 121.223 -0.004 0.000 2.554 167 L HA 0.357 4.697 4.340 0.000 0.000 0.226 167 L C 0.528 177.399 176.870 0.002 0.000 1.137 167 L CA 0.566 55.406 54.840 -0.000 0.000 0.863 167 L CB -1.379 40.671 42.059 -0.016 0.000 0.985 167 L HN 0.329 nan 8.230 nan 0.000 0.451 168 K N 0.183 120.581 120.400 -0.003 0.000 3.244 168 K HA -0.196 4.124 4.320 0.000 0.000 0.270 168 K C -0.201 176.388 176.600 -0.019 0.000 1.016 168 K CA 0.372 56.658 56.287 -0.001 0.000 0.754 168 K CB -0.991 31.518 32.500 0.015 0.000 1.326 168 K HN 0.128 nan 8.250 nan 0.000 0.465 169 R N -0.344 120.130 120.500 -0.043 0.000 2.837 169 R HA 0.705 5.045 4.340 0.000 0.000 0.271 169 R C -0.447 175.800 176.300 -0.088 0.000 0.993 169 R CA -0.541 55.520 56.100 -0.065 0.000 0.931 169 R CB 1.888 32.144 30.300 -0.074 0.000 1.206 169 R HN 0.225 nan 8.270 nan 0.000 0.474 170 A N 1.221 123.987 122.820 -0.090 0.000 2.295 170 A HA 0.605 4.925 4.320 0.000 0.000 0.318 170 A C -0.429 177.068 177.584 -0.145 0.000 1.134 170 A CA -0.572 51.405 52.037 -0.100 0.000 0.827 170 A CB 1.033 19.984 19.000 -0.083 0.000 1.136 170 A HN 0.322 nan 8.150 nan 0.000 0.493 171 V N 4.135 123.953 119.914 -0.160 0.000 2.370 171 V HA 0.373 4.493 4.120 0.000 0.000 0.283 171 V C -1.729 174.313 176.094 -0.087 0.000 1.023 171 V CA -1.144 61.029 62.300 -0.212 0.000 0.857 171 V CB 0.968 32.620 31.823 -0.286 0.000 0.985 171 V HN 0.946 nan 8.190 nan 0.000 0.443 172 P HA 0.253 nan 4.420 nan 0.000 0.272 172 P C -0.257 177.092 177.300 0.081 0.000 1.240 172 P CA -0.255 62.856 63.100 0.017 0.000 0.791 172 P CB 0.807 32.531 31.700 0.040 0.000 0.978 173 A N 1.322 124.171 122.820 0.049 0.000 2.511 173 A HA 0.095 4.416 4.320 0.000 0.000 0.242 173 A C 0.811 178.445 177.584 0.083 0.000 1.069 173 A CA 0.328 52.400 52.037 0.057 0.000 0.763 173 A CB -0.766 18.252 19.000 0.030 0.000 1.001 173 A HN 0.741 nan 8.150 nan 0.000 0.498 174 D N -0.788 119.664 120.400 0.087 0.000 3.077 174 D HA -0.192 4.448 4.640 0.000 0.000 0.217 174 D C -0.137 176.213 176.300 0.083 0.000 1.162 174 D CA 1.558 55.599 54.000 0.067 0.000 0.943 174 D CB -1.845 38.967 40.800 0.021 0.000 1.122 174 D HN 0.797 nan 8.370 nan 0.000 0.413 175 W N 3.061 124.349 121.300 -0.021 0.000 2.231 175 W HA 0.119 4.780 4.660 0.000 0.000 0.341 175 W C -1.359 175.150 176.519 -0.017 0.000 1.298 175 W CA -0.583 56.749 57.345 -0.022 0.000 1.266 175 W CB 0.455 29.904 29.460 -0.018 0.000 1.172 175 W HN -0.126 nan 8.180 nan 0.000 0.568 176 P HA -0.022 nan 4.420 nan 0.000 0.255 176 P C -0.457 176.453 177.300 -0.650 0.000 1.301 176 P CA 0.741 62.886 63.100 -1.592 0.000 0.817 176 P CB 0.248 30.917 31.700 -1.718 0.000 1.259 177 N N 0.849 119.346 118.700 -0.338 0.000 2.610 177 N HA 0.052 4.793 4.740 0.000 0.000 0.309 177 N C 0.011 175.461 175.510 -0.100 0.000 1.536 177 N CA -0.176 52.759 53.050 -0.192 0.000 0.954 177 N CB -0.247 38.148 38.487 -0.152 0.000 1.310 177 N HN 0.228 nan 8.380 nan 0.000 0.502 178 N N 1.121 119.778 118.700 -0.071 0.000 2.492 178 N HA -0.031 4.709 4.740 0.000 0.000 0.262 178 N C 0.492 175.972 175.510 -0.050 0.000 1.202 178 N CA 0.131 53.166 53.050 -0.025 0.000 0.926 178 N CB 1.211 39.708 38.487 0.017 0.000 1.078 178 N HN 0.042 nan 8.380 nan 0.000 0.454 179 E N 3.263 123.439 120.200 -0.040 0.000 2.153 179 E HA -0.104 4.247 4.350 0.000 0.000 0.194 179 E C 1.388 177.949 176.600 -0.067 0.000 0.988 179 E CA 1.285 57.657 56.400 -0.046 0.000 0.811 179 E CB 0.090 29.772 29.700 -0.031 0.000 0.746 179 E HN 0.659 nan 8.360 nan 0.000 0.466 180 I N 0.302 120.821 120.570 -0.086 0.000 2.385 180 I HA -0.046 4.124 4.170 0.000 0.000 0.244 180 I C 1.686 177.650 176.117 -0.254 0.000 1.089 180 I CA 0.649 61.857 61.300 -0.153 0.000 1.410 180 I CB 0.003 37.919 38.000 -0.141 0.000 1.117 180 I HN 0.130 nan 8.210 nan 0.000 0.429 181 I N -0.699 119.687 120.570 -0.307 0.000 3.947 181 I HA 0.426 4.596 4.170 0.000 0.000 0.327 181 I C 1.012 177.050 176.117 -0.131 0.000 1.519 181 I CA 0.343 61.405 61.300 -0.396 0.000 1.122 181 I CB -0.760 36.545 38.000 -1.158 0.000 1.146 181 I HN 0.382 nan 8.210 nan 0.000 0.442 182 G N 3.949 112.698 108.800 -0.085 0.000 2.686 182 G HA2 -0.403 3.557 3.960 0.000 0.000 0.329 182 G HA3 -0.403 3.557 3.960 0.000 0.000 0.329 182 G C 0.723 175.590 174.900 -0.054 0.000 1.187 182 G CA 1.048 46.112 45.100 -0.061 0.000 0.965 182 G HN 0.740 nan 8.290 nan 0.000 0.549 183 E N 1.754 121.943 120.200 -0.019 0.000 2.463 183 E HA 0.430 4.781 4.350 0.000 0.000 0.193 183 E C 1.259 178.111 176.600 0.420 0.000 1.041 183 E CA 0.256 56.663 56.400 0.011 0.000 0.879 183 E CB 0.047 29.706 29.700 -0.069 0.000 0.997 183 E HN 0.842 nan 8.360 nan 0.000 0.478 184 G N 1.408 110.400 108.800 0.319 0.000 2.594 184 G HA2 0.355 4.315 3.960 0.000 0.000 0.243 184 G HA3 0.355 4.315 3.960 0.000 0.000 0.243 184 G C -0.469 174.645 174.900 0.357 0.000 1.229 184 G CA -0.414 44.930 45.100 0.407 0.000 0.843 184 G HN 0.132 nan 8.290 nan 0.000 0.578 185 L N 0.517 121.919 121.223 0.298 0.000 2.346 185 L HA 0.458 4.798 4.340 0.000 0.000 0.274 185 L C 0.006 176.969 176.870 0.154 0.000 1.007 185 L CA -0.843 54.053 54.840 0.093 0.000 0.818 185 L CB 2.178 44.223 42.059 -0.022 0.000 1.284 185 L HN 0.338 nan 8.230 nan 0.000 0.424 186 I N 2.224 122.821 120.570 0.045 0.000 2.428 186 I HA 0.172 4.342 4.170 0.000 0.000 0.289 186 I C -0.106 175.992 176.117 -0.031 0.000 1.019 186 I CA -0.619 60.707 61.300 0.043 0.000 1.351 186 I CB 1.693 39.651 38.000 -0.071 0.000 1.412 186 I HN 0.205 nan 8.210 nan 0.000 0.513 187 V N 8.239 128.108 119.914 -0.074 0.000 2.488 187 V HA 0.144 4.264 4.120 0.000 0.000 0.277 187 V C -2.041 173.996 176.094 -0.094 0.000 1.046 187 V CA -1.542 60.650 62.300 -0.180 0.000 0.986 187 V CB 0.530 32.062 31.823 -0.485 0.000 0.989 187 V HN 0.606 nan 8.190 nan 0.000 0.475 188 P HA 0.105 nan 4.420 nan 0.000 0.260 188 P C -2.423 174.895 177.300 0.029 0.000 1.185 188 P CA -0.564 62.528 63.100 -0.013 0.000 0.763 188 P CB -0.262 31.436 31.700 -0.003 0.000 0.776 189 P HA 0.031 nan 4.420 nan 0.000 0.264 189 P C -2.186 175.240 177.300 0.211 0.000 1.183 189 P CA -0.745 62.452 63.100 0.162 0.000 0.763 189 P CB -0.733 31.064 31.700 0.163 0.000 0.807 190 P HA 0.032 nan 4.420 nan 0.000 0.271 190 P C 0.344 177.804 177.300 0.267 0.000 1.218 190 P CA 0.024 63.279 63.100 0.259 0.000 0.780 190 P CB 0.579 32.452 31.700 0.287 0.000 0.901 191 T N -2.696 111.945 114.554 0.145 0.000 3.054 191 T HA 0.149 4.499 4.350 0.000 0.000 0.255 191 T C 0.709 175.436 174.700 0.046 0.000 1.035 191 T CA 0.080 62.247 62.100 0.112 0.000 0.941 191 T CB -0.442 68.472 68.868 0.077 0.000 1.026 191 T HN 0.596 nan 8.240 nan 0.000 0.533 192 T N -1.500 113.057 114.554 0.005 0.000 2.916 192 T HA 0.503 4.853 4.350 0.000 0.000 0.292 192 T C 0.568 175.188 174.700 -0.134 0.000 1.064 192 T CA -0.861 61.210 62.100 -0.049 0.000 1.011 192 T CB 2.391 71.243 68.868 -0.026 0.000 1.152 192 T HN -0.010 nan 8.240 nan 0.000 0.510 193 E N 0.349 120.456 120.200 -0.155 0.000 2.110 193 E HA -0.150 4.200 4.350 0.000 0.000 0.193 193 E C 1.170 177.673 176.600 -0.161 0.000 0.988 193 E CA 1.248 57.517 56.400 -0.217 0.000 0.804 193 E CB -0.026 29.578 29.700 -0.161 0.000 0.745 193 E HN 0.616 nan 8.360 nan 0.000 0.458 194 D N 0.763 121.108 120.400 -0.091 0.000 2.144 194 D HA -0.132 4.508 4.640 0.000 0.000 0.200 194 D C 1.966 178.243 176.300 -0.037 0.000 0.978 194 D CA 0.924 54.891 54.000 -0.055 0.000 0.833 194 D CB -0.108 40.673 40.800 -0.031 0.000 0.961 194 D HN 0.233 nan 8.370 nan 0.000 0.470 195 Q N 0.401 120.183 119.800 -0.029 0.000 2.046 195 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 195 Q C 2.278 178.297 176.000 0.032 0.000 0.975 195 Q CA 1.355 57.169 55.803 0.018 0.000 0.836 195 Q CB -0.111 28.653 28.738 0.043 0.000 0.896 195 Q HN 0.196 nan 8.270 nan 0.000 0.428 196 A N 1.124 123.915 122.820 -0.047 0.000 1.883 196 A HA -0.266 4.054 4.320 0.000 0.000 0.217 196 A C 2.040 179.622 177.584 -0.004 0.000 1.186 196 A CA 1.798 53.813 52.037 -0.037 0.000 0.624 196 A CB -0.543 18.078 19.000 -0.631 0.000 0.822 196 A HN 0.166 nan 8.150 nan 0.000 0.444 197 R N -0.232 120.220 120.500 -0.080 0.000 2.094 197 R HA -0.147 4.194 4.340 0.000 0.000 0.239 197 R C 2.271 178.582 176.300 0.019 0.000 1.137 197 R CA 2.093 58.173 56.100 -0.034 0.000 0.943 197 R CB -0.712 29.557 30.300 -0.051 0.000 0.850 197 R HN 0.461 nan 8.270 nan 0.000 0.433 198 A N -0.042 122.793 122.820 0.024 0.000 1.969 198 A HA -0.136 4.184 4.320 0.000 0.000 0.218 198 A C 2.097 179.726 177.584 0.075 0.000 1.169 198 A CA 1.565 53.627 52.037 0.041 0.000 0.635 198 A CB -0.500 18.521 19.000 0.036 0.000 0.810 198 A HN 0.280 nan 8.150 nan 0.000 0.445 199 R N -0.449 120.120 120.500 0.115 0.000 2.083 199 R HA -0.123 4.218 4.340 0.000 0.000 0.237 199 R C 1.930 178.322 176.300 0.152 0.000 1.137 199 R CA 2.249 58.452 56.100 0.171 0.000 0.951 199 R CB -0.521 29.917 30.300 0.230 0.000 0.851 199 R HN 0.423 nan 8.270 nan 0.000 0.434 200 M N 0.367 120.049 119.600 0.137 0.000 2.156 200 M HA -0.038 4.442 4.480 0.000 0.000 0.264 200 M C 1.944 178.280 176.300 0.059 0.000 1.067 200 M CA 1.609 56.973 55.300 0.107 0.000 1.131 200 M CB -0.966 31.705 32.600 0.119 0.000 1.368 200 M HN 0.232 nan 8.290 nan 0.000 0.416 201 E N 0.553 120.781 120.200 0.047 0.000 2.118 201 E HA -0.159 4.191 4.350 0.000 0.000 0.195 201 E C 2.071 178.677 176.600 0.009 0.000 0.992 201 E CA 1.738 58.151 56.400 0.023 0.000 0.804 201 E CB -0.143 29.567 29.700 0.017 0.000 0.741 201 E HN 0.588 nan 8.360 nan 0.000 0.458 202 S N 0.034 115.743 115.700 0.015 0.000 2.368 202 S HA -0.088 4.383 4.470 0.000 0.000 0.225 202 S C 1.915 176.485 174.600 -0.049 0.000 1.030 202 S CA 0.842 59.033 58.200 -0.016 0.000 0.999 202 S CB -0.660 62.536 63.200 -0.006 0.000 0.844 202 S HN 0.387 nan 8.310 nan 0.000 0.459 203 G N 2.042 110.827 108.800 -0.025 0.000 2.296 203 G HA2 -0.359 3.602 3.960 0.000 0.000 0.282 203 G HA3 -0.359 3.602 3.960 0.000 0.000 0.282 203 G C 0.564 175.387 174.900 -0.128 0.000 1.014 203 G CA 0.728 45.798 45.100 -0.050 0.000 0.812 203 G HN 0.893 nan 8.290 nan 0.000 0.508 204 Q N -1.800 117.863 119.800 -0.229 0.000 2.425 204 Q HA 0.352 4.692 4.340 0.000 0.000 0.204 204 Q C 0.418 176.027 176.000 -0.652 0.000 0.933 204 Q CA 0.453 55.972 55.803 -0.472 0.000 0.939 204 Q CB 0.218 28.564 28.738 -0.655 0.000 1.044 204 Q HN 0.652 nan 8.270 nan 0.000 0.513 205 Y N -0.365 119.864 120.300 -0.117 0.000 2.609 205 Y HA 0.490 5.040 4.550 0.000 0.000 0.342 205 Y C -0.321 175.396 175.900 -0.305 0.000 1.058 205 Y CA -1.598 56.377 58.100 -0.208 0.000 1.055 205 Y CB 1.340 39.698 38.460 -0.170 0.000 1.292 205 Y HN -0.236 nan 8.280 nan 0.000 0.476 206 R N 0.838 121.108 120.500 -0.383 0.000 2.389 206 R HA 0.561 4.901 4.340 0.000 0.000 0.295 206 R C -1.403 174.538 176.300 -0.597 0.000 1.075 206 R CA 0.077 55.801 56.100 -0.626 0.000 1.005 206 R CB 0.199 29.820 30.300 -1.132 0.000 0.987 206 R HN 0.649 nan 8.270 nan 0.000 0.452 207 c N 2.942 121.386 118.600 -0.259 0.000 2.889 207 c HA 0.375 4.945 4.570 0.000 0.000 0.307 207 c C 0.672 174.713 174.090 -0.082 0.000 1.251 207 c CA -0.830 55.453 56.329 -0.077 0.000 1.593 207 c CB 1.797 44.288 42.510 -0.033 0.000 2.104 207 c HN 0.698 nan 8.230 nan 0.000 0.476 208 L N 1.127 122.230 121.223 -0.201 0.000 2.609 208 L HA 0.341 4.681 4.340 0.000 0.000 0.230 208 L C 0.217 176.864 176.870 -0.372 0.000 1.087 208 L CA 1.550 56.181 54.840 -0.349 0.000 0.874 208 L CB -0.564 41.071 42.059 -0.706 0.000 1.114 208 L HN 0.802 nan 8.230 nan 0.000 0.488 209 D N -2.668 117.479 120.400 -0.422 0.000 2.808 209 D HA 0.020 4.660 4.640 0.000 0.000 0.294 209 D C 0.548 176.629 176.300 -0.365 0.000 1.278 209 D CA -0.417 53.307 54.000 -0.460 0.000 0.756 209 D CB 0.177 40.443 40.800 -0.889 0.000 1.271 209 D HN -0.012 nan 8.370 nan 0.000 0.425 210 W N 1.129 122.389 121.300 -0.066 0.000 2.364 210 W HA -0.054 4.606 4.660 0.000 0.000 0.281 210 W C 1.194 177.786 176.519 0.121 0.000 1.219 210 W CA 0.750 58.128 57.345 0.056 0.000 1.220 210 W CB -0.878 28.657 29.460 0.126 0.000 1.127 210 W HN 0.542 nan 8.180 nan 0.000 0.556 211 W N -1.395 119.509 121.300 -0.660 0.000 3.278 211 W HA 0.351 5.011 4.660 0.000 0.000 0.308 211 W C -0.457 175.974 176.519 -0.147 0.000 1.253 211 W CA -0.806 56.217 57.345 -0.537 0.000 1.759 211 W CB -1.460 27.312 29.460 -1.146 0.000 1.093 211 W HN -0.149 nan 8.180 nan 0.000 0.648 212 F N 2.586 122.157 119.950 -0.631 0.000 2.691 212 F HA 0.461 4.988 4.527 0.000 0.000 0.371 212 F C -0.902 174.835 175.800 -0.105 0.000 1.159 212 F CA -0.382 57.362 58.000 -0.426 0.000 1.174 212 F CB 0.225 38.676 39.000 -0.914 0.000 1.419 212 F HN -0.305 nan 8.300 nan 0.000 0.514 213 c N 2.766 121.586 118.600 0.368 0.000 2.707 213 c HA 0.757 5.327 4.570 0.000 0.000 0.313 213 c C -0.875 173.425 174.090 0.351 0.000 1.209 213 c CA -0.768 55.728 56.329 0.279 0.000 1.635 213 c CB 0.836 43.357 42.510 0.018 0.000 2.206 213 c HN 0.975 nan 8.230 nan 0.000 0.485 214 W N 1.570 122.897 121.300 0.044 0.000 2.959 214 W HA 0.757 5.417 4.660 0.000 0.000 0.358 214 W C -1.509 175.069 176.519 0.099 0.000 1.228 214 W CA -0.529 56.833 57.345 0.028 0.000 1.183 214 W CB 0.528 30.058 29.460 0.117 0.000 1.467 214 W HN 0.691 nan 8.180 nan 0.000 0.578 215 D N -0.865 119.612 120.400 0.127 0.000 3.057 215 D HA 0.520 5.160 4.640 0.000 0.000 0.328 215 D C -0.811 175.644 176.300 0.258 0.000 1.317 215 D CA -0.208 53.833 54.000 0.068 0.000 0.973 215 D CB 1.029 41.923 40.800 0.155 0.000 1.424 215 D HN 0.588 nan 8.370 nan 0.000 0.569 216 T N -2.626 112.037 114.554 0.182 0.000 3.542 216 T HA 0.426 4.777 4.350 0.000 0.000 0.276 216 T C -2.014 172.770 174.700 0.140 0.000 1.412 216 T CA -0.829 61.389 62.100 0.197 0.000 1.664 216 T CB 0.872 69.851 68.868 0.185 0.000 0.863 216 T HN 0.319 nan 8.240 nan 0.000 0.661 217 P HA 0.301 nan 4.420 nan 0.000 0.240 217 P C 0.619 177.971 177.300 0.087 0.000 1.190 217 P CA -0.112 63.043 63.100 0.092 0.000 0.781 217 P CB 0.029 31.777 31.700 0.080 0.000 0.931 218 A N 0.788 123.681 122.820 0.122 0.000 2.440 218 A HA 0.304 4.624 4.320 0.000 0.000 0.251 218 A C 0.678 178.327 177.584 0.108 0.000 1.089 218 A CA -0.113 52.004 52.037 0.132 0.000 0.779 218 A CB -0.134 19.018 19.000 0.253 0.000 1.022 218 A HN 0.219 nan 8.150 nan 0.000 0.492 219 S N 0.375 116.122 115.700 0.078 0.000 2.573 219 S HA 0.095 4.565 4.470 0.000 0.000 0.277 219 S C 1.618 176.247 174.600 0.047 0.000 1.346 219 S CA 0.363 58.594 58.200 0.050 0.000 1.034 219 S CB 0.342 63.561 63.200 0.032 0.000 0.879 219 S HN 0.823 nan 8.310 nan 0.000 0.528 220 R N 2.576 123.090 120.500 0.024 0.000 2.115 220 R HA -0.023 4.317 4.340 0.000 0.000 0.230 220 R C 1.165 177.455 176.300 -0.017 0.000 1.111 220 R CA 1.937 58.039 56.100 0.004 0.000 0.976 220 R CB -0.542 29.755 30.300 -0.004 0.000 0.870 220 R HN 0.564 nan 8.270 nan 0.000 0.445 221 D N 1.122 121.513 120.400 -0.015 0.000 2.117 221 D HA -0.135 4.505 4.640 0.000 0.000 0.198 221 D C 1.184 177.460 176.300 -0.041 0.000 0.982 221 D CA 1.263 55.243 54.000 -0.034 0.000 0.828 221 D CB -0.282 40.503 40.800 -0.026 0.000 0.967 221 D HN 0.308 nan 8.370 nan 0.000 0.464 222 D N 0.546 120.946 120.400 -0.001 0.000 2.117 222 D HA -0.104 4.536 4.640 0.000 0.000 0.197 222 D C 2.338 178.658 176.300 0.033 0.000 0.987 222 D CA 0.488 54.506 54.000 0.030 0.000 0.829 222 D CB -0.088 40.764 40.800 0.088 0.000 0.961 222 D HN 0.060 nan 8.370 nan 0.000 0.460 223 V N 1.444 121.373 119.914 0.026 0.000 2.261 223 V HA -0.186 3.934 4.120 0.000 0.000 0.246 223 V C 2.530 178.498 176.094 -0.209 0.000 1.047 223 V CA 1.476 63.717 62.300 -0.098 0.000 1.015 223 V CB -0.363 31.408 31.823 -0.087 0.000 0.642 223 V HN 0.108 nan 8.190 nan 0.000 0.446 224 E N 0.110 120.216 120.200 -0.156 0.000 2.118 224 E HA -0.268 4.083 4.350 0.000 0.000 0.195 224 E C 2.251 178.703 176.600 -0.246 0.000 0.992 224 E CA 1.758 58.052 56.400 -0.176 0.000 0.804 224 E CB -0.149 29.478 29.700 -0.122 0.000 0.741 224 E HN 0.732 nan 8.360 nan 0.000 0.458 225 E N -0.387 119.654 120.200 -0.264 0.000 2.072 225 E HA -0.151 4.199 4.350 0.000 0.000 0.191 225 E C 1.935 178.057 176.600 -0.796 0.000 0.985 225 E CA 0.983 57.124 56.400 -0.431 0.000 0.801 225 E CB -0.070 29.437 29.700 -0.321 0.000 0.750 225 E HN 0.227 nan 8.360 nan 0.000 0.452 226 A N 1.116 123.603 122.820 -0.554 0.000 1.902 226 A HA -0.166 4.154 4.320 0.000 0.000 0.217 226 A C 2.160 179.490 177.584 -0.424 0.000 1.181 226 A CA 1.421 53.161 52.037 -0.495 0.000 0.623 226 A CB -0.439 18.445 19.000 -0.194 0.000 0.818 226 A HN 0.152 nan 8.150 nan 0.000 0.443 227 R N -0.916 119.358 120.500 -0.377 0.000 2.115 227 R HA -0.032 4.309 4.340 0.000 0.000 0.230 227 R C 2.449 178.618 176.300 -0.219 0.000 1.111 227 R CA 1.205 57.142 56.100 -0.271 0.000 0.976 227 R CB -0.198 29.955 30.300 -0.245 0.000 0.870 227 R HN 0.494 nan 8.270 nan 0.000 0.445 228 R N -0.644 119.682 120.500 -0.290 0.000 2.081 228 R HA -0.165 4.176 4.340 0.000 0.000 0.235 228 R C 1.986 178.240 176.300 -0.077 0.000 1.131 228 R CA 1.795 57.775 56.100 -0.200 0.000 0.960 228 R CB -0.326 29.830 30.300 -0.239 0.000 0.856 228 R HN 0.394 nan 8.270 nan 0.000 0.436 229 Y N 0.788 121.027 120.300 -0.101 0.000 2.097 229 Y HA -0.276 4.275 4.550 0.000 0.000 0.282 229 Y C 2.430 178.275 175.900 -0.091 0.000 1.152 229 Y CA 0.665 58.700 58.100 -0.107 0.000 1.136 229 Y CB -0.344 38.046 38.460 -0.117 0.000 0.975 229 Y HN 0.020 nan 8.280 nan 0.000 0.498 230 L N -0.201 121.067 121.223 0.075 0.000 2.083 230 L HA -0.234 4.106 4.340 0.000 0.000 0.209 230 L C 2.551 179.413 176.870 -0.013 0.000 1.083 230 L CA 1.316 56.163 54.840 0.011 0.000 0.752 230 L CB -0.524 41.519 42.059 -0.026 0.000 0.899 230 L HN 0.209 nan 8.230 nan 0.000 0.433 231 R N -0.384 120.098 120.500 -0.030 0.000 2.115 231 R HA -0.142 4.198 4.340 0.000 0.000 0.230 231 R C 2.423 178.712 176.300 -0.019 0.000 1.111 231 R CA 1.009 57.089 56.100 -0.033 0.000 0.976 231 R CB -0.204 30.066 30.300 -0.049 0.000 0.870 231 R HN 0.290 nan 8.270 nan 0.000 0.445 232 R N 0.561 121.057 120.500 -0.007 0.000 2.092 232 R HA -0.060 4.280 4.340 0.000 0.000 0.231 232 R C 2.057 178.352 176.300 -0.010 0.000 1.119 232 R CA 1.351 57.449 56.100 -0.004 0.000 0.970 232 R CB -0.137 30.169 30.300 0.009 0.000 0.864 232 R HN 0.170 nan 8.270 nan 0.000 0.440 233 A N 0.685 123.499 122.820 -0.010 0.000 1.902 233 A HA -0.047 4.273 4.320 0.000 0.000 0.217 233 A C 2.253 179.829 177.584 -0.013 0.000 1.181 233 A CA 1.562 53.588 52.037 -0.019 0.000 0.623 233 A CB -0.622 18.366 19.000 -0.019 0.000 0.818 233 A HN 0.510 nan 8.150 nan 0.000 0.443 234 A N -0.587 122.226 122.820 -0.012 0.000 2.167 234 A HA 0.084 4.404 4.320 0.000 0.000 0.214 234 A C 1.093 178.671 177.584 -0.009 0.000 1.151 234 A CA 0.663 52.694 52.037 -0.011 0.000 0.735 234 A CB -0.240 18.750 19.000 -0.016 0.000 0.802 234 A HN 0.614 nan 8.150 nan 0.000 0.467 235 E N 1.059 121.254 120.200 -0.010 0.000 2.227 235 E HA 0.207 4.558 4.350 0.000 0.000 0.282 235 E C -0.493 176.106 176.600 -0.002 0.000 1.015 235 E CA -0.623 55.772 56.400 -0.007 0.000 0.823 235 E CB 0.530 30.225 29.700 -0.010 0.000 1.081 235 E HN 0.251 nan 8.360 nan 0.000 0.396 236 K N 6.119 126.520 120.400 0.002 0.000 2.383 236 K HA 0.178 4.498 4.320 0.000 0.000 0.286 236 K C -1.946 174.659 176.600 0.010 0.000 1.051 236 K CA -1.469 54.824 56.287 0.009 0.000 0.974 236 K CB 0.514 33.021 32.500 0.011 0.000 0.968 236 K HN 0.408 nan 8.250 nan 0.000 0.475 237 P HA -0.052 nan 4.420 nan 0.000 0.265 237 P C -0.114 177.193 177.300 0.013 0.000 1.193 237 P CA 0.057 63.165 63.100 0.013 0.000 0.765 237 P CB 1.300 33.012 31.700 0.021 0.000 0.823 238 A N 4.454 127.278 122.820 0.005 0.000 1.969 238 A HA -0.103 4.217 4.320 0.000 0.000 0.218 238 A C 0.919 178.502 177.584 -0.001 0.000 1.169 238 A CA 1.183 53.221 52.037 0.002 0.000 0.635 238 A CB -0.416 18.582 19.000 -0.003 0.000 0.810 238 A HN 0.692 nan 8.150 nan 0.000 0.445 239 K N -0.223 120.174 120.400 -0.004 0.000 2.482 239 K HA 0.661 4.982 4.320 0.000 0.000 0.251 239 K C -1.540 175.051 176.600 -0.015 0.000 0.936 239 K CA -0.629 55.646 56.287 -0.020 0.000 0.791 239 K CB 1.698 34.179 32.500 -0.032 0.000 1.213 239 K HN 0.090 nan 8.250 nan 0.000 0.428 240 L N 4.404 125.609 121.223 -0.031 0.000 2.276 240 L HA 0.240 4.581 4.340 0.000 0.000 0.286 240 L C 1.529 178.346 176.870 -0.089 0.000 1.061 240 L CA -0.700 54.142 54.840 0.003 0.000 0.807 240 L CB 0.871 43.004 42.059 0.124 0.000 1.177 240 L HN 0.645 nan 8.230 nan 0.000 0.429 241 L N 2.914 124.138 121.223 0.001 0.000 2.043 241 L HA -0.299 4.041 4.340 0.000 0.000 0.212 241 L C 2.348 179.196 176.870 -0.036 0.000 1.075 241 L CA 1.732 56.566 54.840 -0.010 0.000 0.752 241 L CB -0.559 41.530 42.059 0.050 0.000 0.891 241 L HN 0.762 nan 8.230 nan 0.000 0.432 242 Y N 0.522 120.848 120.300 0.042 0.000 2.465 242 Y HA -0.194 4.356 4.550 0.000 0.000 0.289 242 Y C 1.774 177.697 175.900 0.038 0.000 1.150 242 Y CA 0.828 58.959 58.100 0.052 0.000 1.293 242 Y CB -1.063 37.437 38.460 0.066 0.000 0.977 242 Y HN 0.224 nan 8.280 nan 0.000 0.556 243 E N 0.843 120.494 120.200 -0.916 0.000 2.482 243 E HA -0.009 4.341 4.350 0.000 0.000 0.200 243 E C -0.172 176.271 176.600 -0.262 0.000 1.147 243 E CA 0.358 56.338 56.400 -0.700 0.000 0.912 243 E CB -0.029 29.296 29.700 -0.624 0.000 0.938 243 E HN 0.654 nan 8.360 nan 0.000 0.519 244 E N 0.000 120.108 120.200 -0.153 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 244 E CB 0.000 29.652 29.700 -0.081 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440