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 3paz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENIEVHMLNK GAEGAMVFEP AYIKANPGDT VTFIPVDKGH NVESIKDMIP DATA SEQUENCE EGAEKFKSKI NENYVLTVTQ PGAYLVKCTP HYAMGMIALI AVGDSPANLD DATA SEQUENCE QIVSAKKPKI VQERLEKVIA SAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.553 176.600 -0.079 0.000 1.382 1 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 1 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 2 N N 0.071 118.723 118.700 -0.080 0.000 2.314 2 N HA 0.694 5.434 4.740 -0.001 0.000 0.304 2 N C -1.576 173.869 175.510 -0.109 0.000 1.073 2 N CA -0.342 52.649 53.050 -0.099 0.000 0.822 2 N CB 0.849 39.286 38.487 -0.083 0.000 1.280 2 N HN 0.390 nan 8.380 nan 0.000 0.489 3 I N 1.196 121.678 120.570 -0.147 0.000 2.447 3 I HA 0.282 4.451 4.170 -0.001 0.000 0.287 3 I C -0.092 175.909 176.117 -0.193 0.000 1.023 3 I CA -0.593 60.610 61.300 -0.161 0.000 1.083 3 I CB 1.842 39.732 38.000 -0.183 0.000 1.245 3 I HN 0.504 nan 8.210 nan 0.000 0.434 4 E N 5.820 125.933 120.200 -0.143 0.000 2.197 4 E HA 0.633 4.982 4.350 -0.001 0.000 0.281 4 E C -1.529 174.994 176.600 -0.128 0.000 0.995 4 E CA -0.538 55.795 56.400 -0.112 0.000 0.808 4 E CB 1.361 31.044 29.700 -0.029 0.000 1.093 4 E HN 0.406 nan 8.360 nan 0.000 0.394 5 V N 4.717 124.575 119.914 -0.094 0.000 2.604 5 V HA 0.310 4.429 4.120 -0.001 0.000 0.305 5 V C -0.651 175.624 176.094 0.303 0.000 1.043 5 V CA -0.716 61.582 62.300 -0.004 0.000 0.888 5 V CB 1.735 33.450 31.823 -0.181 0.000 0.995 5 V HN 0.752 nan 8.190 nan 0.000 0.429 6 H N 3.609 122.741 119.070 0.104 0.000 2.499 6 H HA 0.582 5.137 4.556 -0.002 0.000 0.340 6 H C -0.797 174.569 175.328 0.064 0.000 1.148 6 H CA -0.990 55.110 56.048 0.087 0.000 1.215 6 H CB 2.042 31.825 29.762 0.034 0.000 1.529 6 H HN 0.461 nan 8.280 nan 0.000 0.510 7 M N 3.601 123.250 119.600 0.080 0.000 2.149 7 M HA 0.311 4.790 4.480 -0.001 0.000 0.342 7 M C -1.223 174.882 176.300 -0.325 0.000 1.068 7 M CA -0.071 55.064 55.300 -0.276 0.000 0.991 7 M CB 0.941 33.347 32.600 -0.323 0.000 1.596 7 M HN 0.262 nan 8.290 nan 0.000 0.439 8 L N 2.101 123.076 121.223 -0.413 0.000 2.371 8 L HA 0.554 4.893 4.340 -0.001 0.000 0.262 8 L C 0.699 177.428 176.870 -0.234 0.000 1.006 8 L CA -0.868 53.839 54.840 -0.222 0.000 0.818 8 L CB 1.876 43.888 42.059 -0.079 0.000 1.354 8 L HN 0.559 nan 8.230 nan 0.000 0.415 9 N N 0.219 118.910 118.700 -0.015 0.000 2.331 9 N HA 0.002 4.741 4.740 -0.001 0.000 0.180 9 N C -0.025 175.457 175.510 -0.048 0.000 1.019 9 N CA 0.985 54.035 53.050 0.001 0.000 0.881 9 N CB 0.142 38.648 38.487 0.031 0.000 0.972 9 N HN 0.296 nan 8.380 nan 0.000 0.435 10 K N -0.294 120.085 120.400 -0.036 0.000 2.543 10 K HA 0.609 4.929 4.320 -0.001 0.000 0.255 10 K C -0.413 176.176 176.600 -0.017 0.000 0.934 10 K CA -0.454 55.817 56.287 -0.026 0.000 0.810 10 K CB 1.895 34.387 32.500 -0.012 0.000 1.315 10 K HN 0.149 nan 8.250 nan 0.000 0.433 11 G N 0.374 109.167 108.800 -0.012 0.000 2.846 11 G HA2 0.531 4.490 3.960 -0.001 0.000 0.299 11 G HA3 0.531 4.490 3.960 -0.001 0.000 0.299 11 G C 0.140 175.044 174.900 0.007 0.000 1.242 11 G CA 0.070 45.171 45.100 0.001 0.000 0.800 11 G HN 0.434 nan 8.290 nan 0.000 0.538 12 A N -0.628 122.200 122.820 0.013 0.000 1.902 12 A HA 0.059 4.378 4.320 -0.001 0.000 0.217 12 A C 1.739 179.331 177.584 0.014 0.000 1.181 12 A CA 2.060 54.105 52.037 0.013 0.000 0.623 12 A CB -0.326 18.684 19.000 0.016 0.000 0.818 12 A HN 0.431 nan 8.150 nan 0.000 0.443 13 E N -0.792 119.420 120.200 0.020 0.000 2.489 13 E HA 0.324 4.673 4.350 -0.001 0.000 0.193 13 E C 1.000 177.608 176.600 0.013 0.000 1.057 13 E CA 0.714 57.126 56.400 0.021 0.000 0.866 13 E CB 0.104 29.825 29.700 0.034 0.000 0.916 13 E HN 0.681 nan 8.360 nan 0.000 0.500 14 G N 0.768 109.572 108.800 0.006 0.000 2.265 14 G HA2 0.086 4.045 3.960 -0.001 0.000 0.246 14 G HA3 0.086 4.045 3.960 -0.001 0.000 0.246 14 G C -0.993 173.900 174.900 -0.011 0.000 1.299 14 G CA -0.463 44.637 45.100 -0.000 0.000 1.117 14 G HN 0.302 nan 8.290 nan 0.000 0.485 15 A N -0.635 122.175 122.820 -0.017 0.000 2.340 15 A HA 0.720 5.039 4.320 -0.001 0.000 0.268 15 A C 0.902 178.453 177.584 -0.056 0.000 1.100 15 A CA 0.727 52.742 52.037 -0.037 0.000 0.803 15 A CB 0.103 19.084 19.000 -0.032 0.000 1.043 15 A HN 2.027 nan 8.150 nan 0.000 0.488 16 M N -0.287 119.250 119.600 -0.106 0.000 3.844 16 M HA -0.135 4.344 4.480 -0.001 0.000 0.160 16 M C -0.291 175.923 176.300 -0.143 0.000 1.495 16 M CA 0.758 55.957 55.300 -0.168 0.000 1.034 16 M CB -3.006 29.503 32.600 -0.152 0.000 1.329 16 M HN 1.500 nan 8.290 nan 0.000 0.375 17 V N -0.792 118.999 119.914 -0.206 0.000 3.078 17 V HA 0.891 5.010 4.120 -0.001 0.000 0.311 17 V C -0.481 175.491 176.094 -0.203 0.000 1.138 17 V CA -1.188 61.047 62.300 -0.109 0.000 1.007 17 V CB 2.898 34.715 31.823 -0.010 0.000 1.045 17 V HN 0.314 nan 8.190 nan 0.000 0.432 18 F N 0.585 120.557 119.950 0.037 0.000 2.421 18 F HA 0.677 5.202 4.527 -0.002 0.000 0.337 18 F C 0.585 176.425 175.800 0.065 0.000 1.105 18 F CA -0.144 57.905 58.000 0.082 0.000 1.049 18 F CB 1.691 40.785 39.000 0.156 0.000 1.139 18 F HN 0.593 nan 8.300 nan 0.000 0.479 19 E N 4.976 125.311 120.200 0.226 0.000 2.244 19 E HA 0.282 4.631 4.350 -0.001 0.000 0.260 19 E C -2.521 174.105 176.600 0.043 0.000 0.884 19 E CA -2.113 54.352 56.400 0.108 0.000 0.777 19 E CB 2.119 31.847 29.700 0.045 0.000 1.197 19 E HN 0.219 nan 8.360 nan 0.000 0.416 20 P HA 0.113 nan 4.420 nan 0.000 0.276 20 P C -0.325 177.051 177.300 0.127 0.000 1.252 20 P CA -0.175 62.963 63.100 0.063 0.000 0.802 20 P CB 1.309 33.025 31.700 0.027 0.000 1.035 21 A N 0.474 123.387 122.820 0.155 0.000 2.348 21 A HA 0.121 4.440 4.320 -0.001 0.000 0.224 21 A C 0.046 177.741 177.584 0.185 0.000 1.227 21 A CA 0.307 52.454 52.037 0.183 0.000 0.885 21 A CB -0.500 18.617 19.000 0.196 0.000 0.933 21 A HN 0.558 nan 8.150 nan 0.000 0.506 22 Y N -0.118 120.203 120.300 0.036 0.000 2.326 22 Y HA 0.653 5.202 4.550 -0.001 0.000 0.331 22 Y C -1.309 174.592 175.900 0.002 0.000 0.962 22 Y CA -1.849 56.265 58.100 0.023 0.000 1.167 22 Y CB 0.900 39.373 38.460 0.022 0.000 1.148 22 Y HN 0.045 nan 8.280 nan 0.000 0.463 23 I N 6.388 126.623 120.570 -0.558 0.000 2.418 23 I HA 0.336 4.505 4.170 -0.001 0.000 0.287 23 I C -0.955 174.815 176.117 -0.577 0.000 1.008 23 I CA -0.829 60.205 61.300 -0.443 0.000 1.104 23 I CB 1.728 39.568 38.000 -0.266 0.000 1.264 23 I HN 0.398 nan 8.210 nan 0.000 0.438 24 K N 5.626 125.759 120.400 -0.445 0.000 2.213 24 K HA 0.894 5.213 4.320 -0.001 0.000 0.270 24 K C -1.050 175.444 176.600 -0.178 0.000 1.002 24 K CA -0.196 55.908 56.287 -0.304 0.000 0.868 24 K CB 1.305 33.707 32.500 -0.164 0.000 1.093 24 K HN 0.716 nan 8.250 nan 0.000 0.454 25 A N 3.711 126.448 122.820 -0.140 0.000 2.583 25 A HA 0.664 4.983 4.320 -0.001 0.000 0.289 25 A C -1.362 176.180 177.584 -0.069 0.000 1.151 25 A CA -0.955 51.015 52.037 -0.113 0.000 0.695 25 A CB 1.199 20.108 19.000 -0.152 0.000 1.290 25 A HN 0.739 nan 8.150 nan 0.000 0.419 26 N N -0.203 118.461 118.700 -0.061 0.000 2.381 26 N HA 0.558 5.298 4.740 -0.001 0.000 0.294 26 N C -3.041 172.448 175.510 -0.035 0.000 1.216 26 N CA -1.468 51.561 53.050 -0.034 0.000 0.803 26 N CB 1.588 40.059 38.487 -0.026 0.000 1.372 26 N HN 0.234 nan 8.380 nan 0.000 0.500 27 P HA 0.070 nan 4.420 nan 0.000 0.262 27 P C 0.777 178.062 177.300 -0.024 0.000 1.182 27 P CA 0.941 64.035 63.100 -0.010 0.000 0.761 27 P CB 0.219 31.924 31.700 0.009 0.000 0.795 28 G N 2.016 110.795 108.800 -0.035 0.000 2.234 28 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.235 28 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.235 28 G C 0.123 174.986 174.900 -0.062 0.000 0.997 28 G CA -0.294 44.780 45.100 -0.042 0.000 0.623 28 G HN 0.482 nan 8.290 nan 0.000 0.514 29 D N 1.391 121.746 120.400 -0.074 0.000 2.360 29 D HA 0.535 5.174 4.640 -0.001 0.000 0.242 29 D C 1.038 177.267 176.300 -0.119 0.000 1.184 29 D CA 1.203 55.147 54.000 -0.093 0.000 0.930 29 D CB 1.054 41.793 40.800 -0.102 0.000 1.161 29 D HN 0.522 nan 8.370 nan 0.000 0.447 30 T N -2.812 111.665 114.554 -0.129 0.000 2.912 30 T HA 0.637 4.987 4.350 -0.001 0.000 0.288 30 T C -0.446 174.141 174.700 -0.188 0.000 1.030 30 T CA -0.894 61.113 62.100 -0.155 0.000 1.020 30 T CB 1.296 70.080 68.868 -0.140 0.000 1.056 30 T HN 0.023 nan 8.240 nan 0.000 0.480 31 V N 2.254 122.031 119.914 -0.229 0.000 2.407 31 V HA 0.489 4.609 4.120 -0.001 0.000 0.291 31 V C 0.010 175.897 176.094 -0.344 0.000 1.018 31 V CA -0.706 61.388 62.300 -0.344 0.000 0.842 31 V CB 1.577 33.142 31.823 -0.429 0.000 0.996 31 V HN 1.130 nan 8.190 nan 0.000 0.426 32 T N 5.857 120.215 114.554 -0.325 0.000 2.756 32 T HA 0.586 4.935 4.350 -0.001 0.000 0.290 32 T C -0.548 174.050 174.700 -0.170 0.000 0.985 32 T CA -0.007 61.996 62.100 -0.162 0.000 0.955 32 T CB 0.241 69.059 68.868 -0.082 0.000 0.930 32 T HN 0.304 nan 8.240 nan 0.000 0.451 33 F N 3.369 123.392 119.950 0.121 0.000 2.405 33 F HA 0.513 5.041 4.527 0.000 0.000 0.355 33 F C 0.450 176.351 175.800 0.168 0.000 1.121 33 F CA -0.977 57.142 58.000 0.198 0.000 1.112 33 F CB 0.690 39.858 39.000 0.279 0.000 1.126 33 F HN 0.352 nan 8.300 nan 0.000 0.481 34 I N 6.243 126.987 120.570 0.289 0.000 2.382 34 I HA 0.267 4.436 4.170 -0.001 0.000 0.285 34 I C -2.322 173.843 176.117 0.079 0.000 1.007 34 I CA -2.243 59.135 61.300 0.131 0.000 1.142 34 I CB 1.773 39.769 38.000 -0.006 0.000 1.289 34 I HN 0.274 nan 8.210 nan 0.000 0.453 35 P HA 0.084 nan 4.420 nan 0.000 0.277 35 P C 0.826 178.138 177.300 0.020 0.000 1.354 35 P CA -0.017 63.135 63.100 0.086 0.000 0.891 35 P CB 1.215 32.995 31.700 0.132 0.000 1.058 36 V N 2.249 122.141 119.914 -0.037 0.000 2.453 36 V HA -0.077 4.042 4.120 -0.001 0.000 0.247 36 V C 1.025 177.126 176.094 0.011 0.000 1.048 36 V CA 1.722 63.982 62.300 -0.068 0.000 1.049 36 V CB -0.507 31.245 31.823 -0.119 0.000 0.672 36 V HN 0.448 nan 8.190 nan 0.000 0.457 37 D N -0.431 120.016 120.400 0.079 0.000 2.272 37 D HA 0.426 5.065 4.640 -0.001 0.000 0.247 37 D C -0.276 176.109 176.300 0.142 0.000 0.990 37 D CA -0.539 53.529 54.000 0.113 0.000 0.931 37 D CB 1.455 42.346 40.800 0.151 0.000 1.195 37 D HN 0.210 nan 8.370 nan 0.000 0.477 38 K N -0.683 119.739 120.400 0.036 0.000 2.107 38 K HA 0.566 4.886 4.320 -0.001 0.000 0.251 38 K C 0.985 177.464 176.600 -0.202 0.000 1.012 38 K CA -0.547 55.725 56.287 -0.025 0.000 0.920 38 K CB 0.688 33.172 32.500 -0.028 0.000 1.033 38 K HN 0.583 nan 8.250 nan 0.000 0.478 39 G N 0.348 109.025 108.800 -0.204 0.000 2.163 39 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.213 39 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.213 39 G C -0.522 174.173 174.900 -0.342 0.000 0.991 39 G CA -0.470 44.463 45.100 -0.278 0.000 0.653 39 G HN 0.592 nan 8.290 nan 0.000 0.518 40 H N 0.290 119.399 119.070 0.065 0.000 2.731 40 H HA 0.717 5.272 4.556 -0.002 0.000 0.368 40 H C 0.315 175.655 175.328 0.020 0.000 1.168 40 H CA 0.064 56.142 56.048 0.050 0.000 1.181 40 H CB 2.129 31.884 29.762 -0.012 0.000 1.743 40 H HN 0.502 nan 8.280 nan 0.000 0.547 41 N N -0.253 118.535 118.700 0.148 0.000 3.344 41 N HA 0.378 5.118 4.740 -0.001 0.000 0.296 41 N C -1.273 174.285 175.510 0.080 0.000 1.571 41 N CA -0.569 52.520 53.050 0.065 0.000 0.844 41 N CB 1.731 40.213 38.487 -0.008 0.000 1.718 41 N HN 0.406 nan 8.380 nan 0.000 0.589 42 V N -3.522 116.363 119.914 -0.049 0.000 2.808 42 V HA 0.791 4.910 4.120 -0.001 0.000 0.308 42 V C -1.038 174.971 176.094 -0.141 0.000 1.099 42 V CA -0.545 61.700 62.300 -0.092 0.000 0.920 42 V CB 1.494 33.044 31.823 -0.455 0.000 1.014 42 V HN 0.955 nan 8.190 nan 0.000 0.425 43 E N 2.798 122.914 120.200 -0.140 0.000 2.304 43 E HA 0.573 4.922 4.350 -0.001 0.000 0.277 43 E C -0.559 175.764 176.600 -0.461 0.000 0.898 43 E CA -0.481 55.761 56.400 -0.264 0.000 0.764 43 E CB 2.395 31.968 29.700 -0.213 0.000 1.216 43 E HN 1.170 nan 8.360 nan 0.000 0.419 44 S N 3.607 118.760 115.700 -0.911 0.000 2.576 44 S HA 0.369 4.838 4.470 -0.001 0.000 0.276 44 S C 0.397 174.730 174.600 -0.445 0.000 1.339 44 S CA -0.560 57.133 58.200 -0.845 0.000 1.039 44 S CB 0.517 63.026 63.200 -1.153 0.000 0.902 44 S HN 0.431 nan 8.310 nan 0.000 0.516 45 I N 1.663 122.049 120.570 -0.307 0.000 2.396 45 I HA 0.403 4.572 4.170 -0.001 0.000 0.292 45 I C 0.993 176.999 176.117 -0.185 0.000 0.999 45 I CA -0.657 60.492 61.300 -0.252 0.000 1.310 45 I CB 0.825 38.694 38.000 -0.219 0.000 1.404 45 I HN 0.870 nan 8.210 nan 0.000 0.496 46 K N 4.157 124.461 120.400 -0.160 0.000 2.491 46 K HA -0.029 4.290 4.320 -0.001 0.000 0.279 46 K C 0.605 177.154 176.600 -0.085 0.000 1.026 46 K CA 0.264 56.483 56.287 -0.113 0.000 1.070 46 K CB -0.361 32.086 32.500 -0.089 0.000 0.887 46 K HN 0.861 nan 8.250 nan 0.000 0.481 47 D N 0.316 120.668 120.400 -0.079 0.000 3.076 47 D HA -0.162 4.477 4.640 -0.001 0.000 0.218 47 D C 0.083 176.345 176.300 -0.064 0.000 1.156 47 D CA 1.776 55.738 54.000 -0.063 0.000 0.921 47 D CB -0.780 39.994 40.800 -0.043 0.000 1.113 47 D HN 0.784 nan 8.370 nan 0.000 0.418 48 M N 0.486 120.038 119.600 -0.080 0.000 2.911 48 M HA 0.295 4.774 4.480 -0.001 0.000 0.381 48 M C 0.342 176.581 176.300 -0.102 0.000 1.287 48 M CA -0.056 55.205 55.300 -0.066 0.000 0.858 48 M CB 0.631 33.212 32.600 -0.032 0.000 1.385 48 M HN 0.064 nan 8.290 nan 0.000 0.504 49 I N -3.325 117.145 120.570 -0.167 0.000 2.969 49 I HA 0.778 4.947 4.170 -0.001 0.000 0.307 49 I C -2.892 173.020 176.117 -0.342 0.000 1.149 49 I CA -2.656 58.441 61.300 -0.337 0.000 1.008 49 I CB 1.790 39.636 38.000 -0.257 0.000 1.232 49 I HN -0.153 nan 8.210 nan 0.000 0.435 50 P HA 0.165 nan 4.420 nan 0.000 0.272 50 P C 0.199 177.404 177.300 -0.158 0.000 1.223 50 P CA -0.042 62.887 63.100 -0.285 0.000 0.784 50 P CB 0.587 32.109 31.700 -0.296 0.000 0.923 51 E N 1.603 121.746 120.200 -0.094 0.000 2.181 51 E HA -0.263 4.086 4.350 -0.001 0.000 0.225 51 E C 1.538 178.118 176.600 -0.034 0.000 1.073 51 E CA 2.097 58.465 56.400 -0.054 0.000 0.916 51 E CB -0.795 28.884 29.700 -0.035 0.000 0.793 51 E HN 0.689 nan 8.360 nan 0.000 0.472 52 G N -0.527 108.262 108.800 -0.020 0.000 3.605 52 G HA2 0.468 4.427 3.960 -0.001 0.000 0.277 52 G HA3 0.468 4.427 3.960 -0.001 0.000 0.277 52 G C -0.196 174.722 174.900 0.030 0.000 1.093 52 G CA 0.175 45.278 45.100 0.005 0.000 0.821 52 G HN 0.327 nan 8.290 nan 0.000 0.532 53 A N 0.077 122.913 122.820 0.027 0.000 2.302 53 A HA 0.666 4.985 4.320 -0.001 0.000 0.285 53 A C 0.078 177.730 177.584 0.114 0.000 1.105 53 A CA -0.481 51.617 52.037 0.103 0.000 0.816 53 A CB 0.858 19.936 19.000 0.131 0.000 1.067 53 A HN 0.326 nan 8.150 nan 0.000 0.489 54 E N 0.459 120.761 120.200 0.169 0.000 2.343 54 E HA 0.272 4.621 4.350 -0.001 0.000 0.269 54 E C -0.116 176.618 176.600 0.224 0.000 1.047 54 E CA -0.474 56.021 56.400 0.159 0.000 0.874 54 E CB 0.978 30.772 29.700 0.156 0.000 1.033 54 E HN 0.601 nan 8.360 nan 0.000 0.409 55 K N 2.362 122.831 120.400 0.115 0.000 2.219 55 K HA 0.244 4.563 4.320 -0.001 0.000 0.258 55 K C -0.952 175.739 176.600 0.152 0.000 1.008 55 K CA -0.102 56.196 56.287 0.019 0.000 0.928 55 K CB 0.393 32.857 32.500 -0.060 0.000 0.983 55 K HN 0.399 nan 8.250 nan 0.000 0.484 56 F N -1.073 118.889 119.950 0.021 0.000 2.631 56 F HA 0.584 5.110 4.527 -0.002 0.000 0.308 56 F C -1.382 174.359 175.800 -0.098 0.000 1.097 56 F CA -1.126 56.881 58.000 0.011 0.000 0.952 56 F CB 1.759 40.824 39.000 0.108 0.000 1.307 56 F HN 0.537 nan 8.300 nan 0.000 0.450 57 K N 1.973 122.408 120.400 0.057 0.000 2.588 57 K HA 0.499 4.818 4.320 -0.001 0.000 0.250 57 K C -1.210 175.242 176.600 -0.246 0.000 0.972 57 K CA -0.436 55.780 56.287 -0.118 0.000 0.821 57 K CB 2.003 34.441 32.500 -0.103 0.000 1.249 57 K HN 1.056 nan 8.250 nan 0.000 0.442 58 S N 2.563 118.013 115.700 -0.417 0.000 2.693 58 S HA 0.476 4.945 4.470 -0.001 0.000 0.276 58 S C -0.327 174.174 174.600 -0.165 0.000 1.192 58 S CA -0.781 57.147 58.200 -0.454 0.000 0.994 58 S CB 1.061 63.832 63.200 -0.715 0.000 1.012 58 S HN 0.554 nan 8.310 nan 0.000 0.550 59 K N 0.749 121.108 120.400 -0.067 0.000 2.154 59 K HA 0.421 4.741 4.320 -0.001 0.000 0.264 59 K C -0.314 176.281 176.600 -0.009 0.000 1.008 59 K CA -0.550 55.722 56.287 -0.025 0.000 0.937 59 K CB 0.415 32.919 32.500 0.007 0.000 1.002 59 K HN 0.538 nan 8.250 nan 0.000 0.469 60 I N 3.036 123.600 120.570 -0.010 0.000 2.710 60 I HA -0.187 3.982 4.170 -0.001 0.000 0.286 60 I C 0.340 176.469 176.117 0.019 0.000 1.181 60 I CA 0.542 61.843 61.300 0.002 0.000 1.430 60 I CB 0.004 37.991 38.000 -0.022 0.000 1.367 60 I HN 0.778 nan 8.210 nan 0.000 0.577 61 N N 2.126 120.851 118.700 0.042 0.000 2.972 61 N HA -0.203 4.536 4.740 -0.001 0.000 0.225 61 N C 0.097 175.646 175.510 0.064 0.000 0.883 61 N CA 1.376 54.456 53.050 0.050 0.000 1.010 61 N CB -1.063 37.439 38.487 0.024 0.000 1.052 61 N HN 0.874 nan 8.380 nan 0.000 0.598 62 E N 0.803 121.048 120.200 0.076 0.000 2.313 62 E HA 0.433 4.782 4.350 -0.001 0.000 0.272 62 E C -0.436 176.254 176.600 0.150 0.000 1.038 62 E CA -0.679 55.781 56.400 0.100 0.000 0.863 62 E CB 0.629 30.392 29.700 0.104 0.000 1.060 62 E HN 0.013 nan 8.360 nan 0.000 0.402 63 N N 1.782 120.567 118.700 0.143 0.000 2.475 63 N HA 0.120 4.859 4.740 -0.001 0.000 0.267 63 N C -1.741 173.919 175.510 0.250 0.000 1.169 63 N CA 0.018 53.170 53.050 0.172 0.000 0.947 63 N CB 0.293 38.842 38.487 0.103 0.000 1.061 63 N HN 0.465 nan 8.380 nan 0.000 0.466 64 Y N 1.929 122.320 120.300 0.153 0.000 2.391 64 Y HA 0.505 5.054 4.550 -0.002 0.000 0.341 64 Y C -1.098 174.899 175.900 0.161 0.000 0.965 64 Y CA -0.919 57.263 58.100 0.137 0.000 1.067 64 Y CB 1.159 39.700 38.460 0.135 0.000 1.199 64 Y HN 0.207 nan 8.280 nan 0.000 0.450 65 V N 7.761 127.400 119.914 -0.459 0.000 2.347 65 V HA 0.307 4.426 4.120 -0.001 0.000 0.280 65 V C -0.704 175.031 176.094 -0.599 0.000 1.021 65 V CA -0.736 61.350 62.300 -0.356 0.000 0.847 65 V CB 1.072 32.751 31.823 -0.240 0.000 0.990 65 V HN 0.643 nan 8.190 nan 0.000 0.444 66 L N 5.468 126.486 121.223 -0.343 0.000 2.275 66 L HA 0.601 4.940 4.340 -0.001 0.000 0.288 66 L C 0.371 177.081 176.870 -0.267 0.000 1.046 66 L CA 0.757 55.389 54.840 -0.346 0.000 0.805 66 L CB 1.620 43.565 42.059 -0.189 0.000 1.193 66 L HN 0.663 nan 8.230 nan 0.000 0.426 67 T N 5.089 119.499 114.554 -0.241 0.000 2.767 67 T HA 0.520 4.869 4.350 -0.001 0.000 0.288 67 T C -0.460 174.145 174.700 -0.159 0.000 0.963 67 T CA -0.383 61.614 62.100 -0.171 0.000 1.019 67 T CB 1.042 69.837 68.868 -0.122 0.000 0.923 67 T HN 0.549 nan 8.240 nan 0.000 0.468 68 V N 1.960 121.781 119.914 -0.156 0.000 2.398 68 V HA 0.631 4.751 4.120 -0.001 0.000 0.286 68 V C 0.333 176.398 176.094 -0.049 0.000 1.026 68 V CA -0.401 61.810 62.300 -0.148 0.000 0.868 68 V CB 1.291 32.955 31.823 -0.266 0.000 0.982 68 V HN 0.840 nan 8.190 nan 0.000 0.443 69 T N 2.236 116.808 114.554 0.030 0.000 3.205 69 T HA 0.155 4.504 4.350 -0.001 0.000 0.238 69 T C 0.585 175.341 174.700 0.093 0.000 0.974 69 T CA 0.202 62.332 62.100 0.050 0.000 1.246 69 T CB 0.054 68.953 68.868 0.051 0.000 1.007 69 T HN 0.739 nan 8.240 nan 0.000 0.414 70 Q N 2.655 122.552 119.800 0.162 0.000 2.313 70 Q HA 0.280 4.619 4.340 -0.001 0.000 0.266 70 Q C -2.494 173.626 176.000 0.201 0.000 0.989 70 Q CA -1.858 54.036 55.803 0.152 0.000 0.890 70 Q CB 0.203 29.016 28.738 0.124 0.000 1.200 70 Q HN 0.269 nan 8.270 nan 0.000 0.396 71 P HA 0.394 nan 4.420 nan 0.000 0.274 71 P C -0.005 177.360 177.300 0.108 0.000 1.237 71 P CA 0.168 63.340 63.100 0.120 0.000 0.793 71 P CB 0.779 32.518 31.700 0.066 0.000 0.977 72 G N -0.561 108.313 108.800 0.124 0.000 2.354 72 G HA2 0.400 4.360 3.960 -0.001 0.000 0.582 72 G HA3 0.400 4.360 3.960 -0.001 0.000 0.582 72 G C -1.585 173.402 174.900 0.145 0.000 1.316 72 G CA -0.281 44.857 45.100 0.063 0.000 0.995 72 G HN 0.547 nan 8.290 nan 0.000 0.573 73 A N -0.645 122.216 122.820 0.068 0.000 2.312 73 A HA 0.891 5.210 4.320 -0.001 0.000 0.328 73 A C -1.260 176.383 177.584 0.098 0.000 1.158 73 A CA -0.440 51.695 52.037 0.162 0.000 0.821 73 A CB 0.902 19.968 19.000 0.110 0.000 1.170 73 A HN 1.359 nan 8.150 nan 0.000 0.490 74 Y N 0.521 120.853 120.300 0.053 0.000 2.373 74 Y HA 0.530 5.079 4.550 -0.002 0.000 0.336 74 Y C -0.548 175.379 175.900 0.045 0.000 0.979 74 Y CA -0.911 57.225 58.100 0.060 0.000 1.080 74 Y CB 1.893 40.424 38.460 0.119 0.000 1.190 74 Y HN 0.570 nan 8.280 nan 0.000 0.446 75 L N 5.432 126.743 121.223 0.146 0.000 2.296 75 L HA 0.813 5.153 4.340 -0.001 0.000 0.286 75 L C -0.598 176.290 176.870 0.030 0.000 1.023 75 L CA -0.734 54.161 54.840 0.092 0.000 0.812 75 L CB 1.043 43.146 42.059 0.074 0.000 1.223 75 L HN 0.481 nan 8.230 nan 0.000 0.421 76 V N 2.372 122.283 119.914 -0.004 0.000 2.919 76 V HA 0.809 4.928 4.120 -0.001 0.000 0.316 76 V C -0.640 175.407 176.094 -0.078 0.000 1.077 76 V CA -0.776 61.466 62.300 -0.096 0.000 0.977 76 V CB 1.680 33.438 31.823 -0.109 0.000 1.039 76 V HN 0.860 nan 8.190 nan 0.000 0.441 77 K N 1.737 122.100 120.400 -0.061 0.000 2.395 77 K HA 0.752 5.071 4.320 -0.001 0.000 0.245 77 K C -1.013 175.750 176.600 0.272 0.000 1.017 77 K CA -0.637 55.738 56.287 0.146 0.000 0.852 77 K CB 1.824 34.263 32.500 -0.102 0.000 1.311 77 K HN 0.813 nan 8.250 nan 0.000 0.452 78 C N 2.010 121.559 119.300 0.416 0.000 2.347 78 C HA 0.265 4.724 4.460 -0.001 0.000 0.353 78 C C 1.494 176.574 174.990 0.149 0.000 1.273 78 C CA -0.104 59.080 59.018 0.277 0.000 1.861 78 C CB -0.194 27.690 27.740 0.240 0.000 2.420 78 C HN 0.912 nan 8.230 nan 0.000 0.542 79 T N 6.231 120.811 114.554 0.042 0.000 2.652 79 T HA -0.074 4.275 4.350 -0.001 0.000 0.267 79 T C -0.674 174.009 174.700 -0.029 0.000 1.039 79 T CA 2.311 64.400 62.100 -0.019 0.000 1.153 79 T CB -0.975 67.858 68.868 -0.058 0.000 0.863 79 T HN 0.763 nan 8.240 nan 0.000 0.428 80 P HA -0.027 nan 4.420 nan 0.000 0.219 80 P C 0.457 177.558 177.300 -0.331 0.000 1.150 80 P CA 1.345 64.265 63.100 -0.300 0.000 0.814 80 P CB -0.160 31.207 31.700 -0.555 0.000 0.787 81 H N -3.295 115.842 119.070 0.112 0.000 2.505 81 H HA 0.136 4.692 4.556 -0.000 0.000 0.286 81 H C 1.330 176.756 175.328 0.163 0.000 1.072 81 H CA -0.414 55.704 56.048 0.116 0.000 1.141 81 H CB -0.341 29.490 29.762 0.115 0.000 1.550 81 H HN -0.026 nan 8.280 nan 0.000 0.547 82 Y N 1.886 122.256 120.300 0.115 0.000 2.128 82 Y HA -0.283 4.267 4.550 0.001 0.000 0.284 82 Y C 2.317 178.267 175.900 0.084 0.000 1.154 82 Y CA 1.573 59.735 58.100 0.102 0.000 1.149 82 Y CB -0.461 38.034 38.460 0.058 0.000 0.976 82 Y HN 0.278 nan 8.280 nan 0.000 0.505 83 A N -0.143 122.690 122.820 0.021 0.000 2.121 83 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 83 A C 1.962 179.510 177.584 -0.061 0.000 1.154 83 A CA 1.565 53.536 52.037 -0.109 0.000 0.679 83 A CB -0.830 18.160 19.000 -0.017 0.000 0.795 83 A HN 0.583 nan 8.150 nan 0.000 0.458 84 M N -1.380 118.236 119.600 0.027 0.000 2.431 84 M HA 0.251 4.730 4.480 -0.001 0.000 0.237 84 M C 1.191 177.506 176.300 0.025 0.000 1.130 84 M CA 0.699 56.022 55.300 0.038 0.000 1.002 84 M CB 0.389 33.044 32.600 0.092 0.000 1.524 84 M HN 0.535 nan 8.290 nan 0.000 0.482 85 G N 1.533 110.334 108.800 0.002 0.000 2.159 85 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.227 85 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.227 85 G C 0.086 175.058 174.900 0.120 0.000 0.986 85 G CA -0.333 44.780 45.100 0.021 0.000 0.651 85 G HN 0.482 nan 8.290 nan 0.000 0.523 86 M N 1.481 121.193 119.600 0.186 0.000 2.383 86 M HA 0.592 5.071 4.480 -0.001 0.000 0.337 86 M C 0.317 176.913 176.300 0.494 0.000 1.422 86 M CA -0.203 55.251 55.300 0.256 0.000 1.333 86 M CB -0.382 32.315 32.600 0.161 0.000 1.488 86 M HN 0.402 nan 8.290 nan 0.000 0.454 87 I N 1.600 122.471 120.570 0.502 0.000 3.174 87 I HA 1.048 5.217 4.170 -0.001 0.000 0.313 87 I C -1.253 175.020 176.117 0.260 0.000 1.155 87 I CA -0.906 60.636 61.300 0.404 0.000 0.977 87 I CB 2.202 40.373 38.000 0.285 0.000 1.248 87 I HN 0.471 nan 8.210 nan 0.000 0.453 88 A N 2.405 125.191 122.820 -0.056 0.000 2.539 88 A HA 0.858 5.177 4.320 -0.001 0.000 0.296 88 A C -1.914 175.677 177.584 0.011 0.000 1.073 88 A CA -0.577 51.421 52.037 -0.064 0.000 0.700 88 A CB 1.792 20.610 19.000 -0.304 0.000 1.296 88 A HN 0.867 nan 8.150 nan 0.000 0.405 89 L N 1.890 123.162 121.223 0.083 0.000 2.313 89 L HA 0.737 5.077 4.340 -0.001 0.000 0.283 89 L C -1.184 175.707 176.870 0.034 0.000 1.013 89 L CA -0.249 54.663 54.840 0.120 0.000 0.816 89 L CB 0.939 43.132 42.059 0.224 0.000 1.236 89 L HN 0.561 nan 8.230 nan 0.000 0.419 90 I N 5.202 125.802 120.570 0.051 0.000 2.354 90 I HA 0.611 4.780 4.170 -0.001 0.000 0.292 90 I C -0.057 176.075 176.117 0.024 0.000 0.989 90 I CA -0.569 60.696 61.300 -0.058 0.000 1.188 90 I CB 1.748 39.683 38.000 -0.107 0.000 1.342 90 I HN 0.767 nan 8.210 nan 0.000 0.457 91 A N 6.843 129.605 122.820 -0.097 0.000 2.273 91 A HA 0.676 4.996 4.320 -0.001 0.000 0.315 91 A C -0.610 176.975 177.584 0.001 0.000 1.256 91 A CA -0.473 51.576 52.037 0.020 0.000 0.851 91 A CB 0.852 19.875 19.000 0.039 0.000 1.172 91 A HN 0.461 nan 8.150 nan 0.000 0.508 92 V N 3.144 123.112 119.914 0.090 0.000 2.333 92 V HA 0.690 4.809 4.120 -0.001 0.000 0.274 92 V C 0.911 177.046 176.094 0.069 0.000 1.028 92 V CA 0.865 63.205 62.300 0.066 0.000 0.851 92 V CB 0.086 31.989 31.823 0.135 0.000 1.000 92 V HN 1.935 nan 8.190 nan 0.000 0.456 93 G N 5.185 114.007 108.800 0.035 0.000 2.796 93 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.571 93 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.571 93 G C -0.800 174.126 174.900 0.043 0.000 1.370 93 G CA -0.211 44.910 45.100 0.036 0.000 0.856 93 G HN 0.932 nan 8.290 nan 0.000 0.538 94 D N -0.991 119.432 120.400 0.039 0.000 2.340 94 D HA 0.531 5.170 4.640 -0.001 0.000 0.251 94 D C 0.948 177.275 176.300 0.045 0.000 1.080 94 D CA 0.417 54.443 54.000 0.044 0.000 0.971 94 D CB 0.874 41.695 40.800 0.034 0.000 1.137 94 D HN 1.940 nan 8.370 nan 0.000 0.475 95 S N -1.240 114.490 115.700 0.049 0.000 3.231 95 S HA -0.153 4.316 4.470 -0.001 0.000 0.334 95 S C -2.087 172.540 174.600 0.044 0.000 0.910 95 S CA -0.543 57.684 58.200 0.045 0.000 1.342 95 S CB -2.171 61.048 63.200 0.032 0.000 0.950 95 S HN 0.567 nan 8.310 nan 0.000 0.526 96 P HA 0.353 nan 4.420 nan 0.000 0.263 96 P C 1.131 178.453 177.300 0.035 0.000 1.195 96 P CA 0.495 63.627 63.100 0.054 0.000 0.762 96 P CB 0.521 32.267 31.700 0.077 0.000 0.799 97 A N 4.404 127.237 122.820 0.022 0.000 1.972 97 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 97 A C 1.554 179.142 177.584 0.006 0.000 1.169 97 A CA 1.659 53.703 52.037 0.012 0.000 0.635 97 A CB -0.816 18.186 19.000 0.004 0.000 0.810 97 A HN 0.681 nan 8.150 nan 0.000 0.446 98 N N -0.336 118.364 118.700 0.001 0.000 2.270 98 N HA 0.045 4.784 4.740 -0.001 0.000 0.198 98 N C 1.068 176.583 175.510 0.008 0.000 1.117 98 N CA 0.279 53.325 53.050 -0.007 0.000 0.845 98 N CB -0.181 38.285 38.487 -0.035 0.000 0.980 98 N HN 0.276 nan 8.380 nan 0.000 0.486 99 L N 1.580 122.819 121.223 0.026 0.000 2.017 99 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 99 L C 1.288 178.177 176.870 0.032 0.000 1.073 99 L CA 1.950 56.815 54.840 0.042 0.000 0.745 99 L CB -0.757 41.336 42.059 0.057 0.000 0.894 99 L HN -0.013 nan 8.230 nan 0.000 0.432 100 D N -0.928 119.486 120.400 0.023 0.000 2.144 100 D HA -0.219 4.420 4.640 -0.001 0.000 0.199 100 D C 2.031 178.340 176.300 0.015 0.000 0.984 100 D CA 1.062 55.073 54.000 0.018 0.000 0.834 100 D CB -0.135 40.673 40.800 0.013 0.000 0.955 100 D HN 0.516 nan 8.370 nan 0.000 0.465 101 Q N 0.727 120.533 119.800 0.011 0.000 2.050 101 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 101 Q C 2.358 178.364 176.000 0.011 0.000 0.980 101 Q CA 0.908 56.715 55.803 0.007 0.000 0.840 101 Q CB -0.254 28.483 28.738 -0.002 0.000 0.898 101 Q HN 0.330 nan 8.270 nan 0.000 0.424 102 I N 0.311 120.890 120.570 0.016 0.000 2.315 102 I HA -0.236 3.933 4.170 -0.001 0.000 0.248 102 I C 2.339 178.477 176.117 0.035 0.000 1.117 102 I CA 0.557 61.872 61.300 0.025 0.000 1.404 102 I CB -0.060 37.961 38.000 0.034 0.000 1.071 102 I HN 0.020 nan 8.210 nan 0.000 0.419 103 V N 0.570 120.504 119.914 0.034 0.000 2.515 103 V HA -0.232 3.887 4.120 -0.001 0.000 0.250 103 V C 2.501 178.610 176.094 0.026 0.000 1.058 103 V CA 2.142 64.462 62.300 0.033 0.000 1.064 103 V CB -0.583 31.257 31.823 0.028 0.000 0.675 103 V HN 0.602 nan 8.190 nan 0.000 0.461 104 S N 0.282 115.994 115.700 0.021 0.000 2.496 104 S HA 0.225 4.694 4.470 -0.001 0.000 0.224 104 S C 1.193 175.804 174.600 0.019 0.000 0.996 104 S CA 0.423 58.633 58.200 0.017 0.000 0.927 104 S CB -0.293 62.914 63.200 0.012 0.000 0.774 104 S HN 0.544 nan 8.310 nan 0.000 0.524 105 A N 2.029 124.862 122.820 0.023 0.000 2.448 105 A HA 0.297 4.617 4.320 -0.001 0.000 0.239 105 A C 0.368 177.971 177.584 0.032 0.000 1.080 105 A CA -0.317 51.735 52.037 0.024 0.000 0.779 105 A CB -0.012 19.003 19.000 0.026 0.000 1.026 105 A HN 0.519 nan 8.150 nan 0.000 0.499 106 K N 0.957 121.375 120.400 0.031 0.000 2.412 106 K HA 0.229 4.548 4.320 -0.001 0.000 0.281 106 K C -0.209 176.426 176.600 0.058 0.000 1.027 106 K CA 0.364 56.672 56.287 0.034 0.000 0.989 106 K CB 0.126 32.644 32.500 0.029 0.000 0.935 106 K HN 0.795 nan 8.250 nan 0.000 0.475 107 K N 2.839 123.268 120.400 0.049 0.000 2.615 107 K HA 0.400 4.719 4.320 -0.001 0.000 0.291 107 K C -3.010 173.579 176.600 -0.020 0.000 1.017 107 K CA -1.801 54.522 56.287 0.060 0.000 0.882 107 K CB 0.446 33.007 32.500 0.101 0.000 1.522 107 K HN 0.237 nan 8.250 nan 0.000 0.412 108 P HA 0.010 nan 4.420 nan 0.000 0.267 108 P C 0.117 177.361 177.300 -0.094 0.000 1.200 108 P CA -0.239 62.780 63.100 -0.136 0.000 0.772 108 P CB 0.825 32.357 31.700 -0.279 0.000 0.855 109 K N 2.784 123.148 120.400 -0.060 0.000 2.063 109 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 109 K C 1.639 178.215 176.600 -0.040 0.000 1.048 109 K CA 1.418 57.682 56.287 -0.038 0.000 0.928 109 K CB -0.599 31.886 32.500 -0.026 0.000 0.713 109 K HN 0.332 nan 8.250 nan 0.000 0.442 110 I N 0.341 120.878 120.570 -0.055 0.000 2.315 110 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 110 I C 1.628 177.719 176.117 -0.043 0.000 1.117 110 I CA 1.065 62.339 61.300 -0.043 0.000 1.404 110 I CB -0.233 37.741 38.000 -0.043 0.000 1.071 110 I HN 0.043 nan 8.210 nan 0.000 0.419 111 V N 0.627 120.487 119.914 -0.090 0.000 2.255 111 V HA -0.331 3.788 4.120 -0.001 0.000 0.247 111 V C 2.570 178.663 176.094 -0.002 0.000 1.051 111 V CA 2.172 64.434 62.300 -0.062 0.000 1.018 111 V CB -0.994 30.731 31.823 -0.164 0.000 0.641 111 V HN 0.495 nan 8.190 nan 0.000 0.445 112 Q N 0.441 120.235 119.800 -0.010 0.000 2.112 112 Q HA -0.251 4.088 4.340 -0.001 0.000 0.206 112 Q C 2.089 178.097 176.000 0.013 0.000 0.987 112 Q CA 2.268 58.077 55.803 0.010 0.000 0.858 112 Q CB -0.342 28.398 28.738 0.004 0.000 0.905 112 Q HN 0.717 nan 8.270 nan 0.000 0.420 113 E N -0.667 119.536 120.200 0.005 0.000 2.110 113 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 113 E C 2.175 178.785 176.600 0.018 0.000 0.988 113 E CA 0.911 57.316 56.400 0.008 0.000 0.804 113 E CB -0.057 29.644 29.700 0.003 0.000 0.745 113 E HN 0.286 nan 8.360 nan 0.000 0.458 114 R N 0.247 120.763 120.500 0.026 0.000 2.090 114 R HA -0.095 4.244 4.340 -0.001 0.000 0.228 114 R C 2.448 178.781 176.300 0.054 0.000 1.110 114 R CA 0.561 56.687 56.100 0.044 0.000 0.973 114 R CB -0.291 30.045 30.300 0.061 0.000 0.869 114 R HN 0.126 nan 8.270 nan 0.000 0.440 115 L N 1.780 123.038 121.223 0.059 0.000 2.012 115 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 115 L C 1.716 178.611 176.870 0.041 0.000 1.073 115 L CA 1.887 56.767 54.840 0.066 0.000 0.748 115 L CB -0.433 41.667 42.059 0.069 0.000 0.891 115 L HN 0.104 nan 8.230 nan 0.000 0.431 116 E N -0.691 119.525 120.200 0.027 0.000 2.110 116 E HA -0.282 4.067 4.350 -0.001 0.000 0.193 116 E C 2.152 178.752 176.600 -0.000 0.000 0.988 116 E CA 1.379 57.786 56.400 0.011 0.000 0.804 116 E CB -0.056 29.649 29.700 0.008 0.000 0.745 116 E HN 0.474 nan 8.360 nan 0.000 0.458 117 K N 0.642 121.046 120.400 0.007 0.000 2.025 117 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 117 K C 2.168 178.761 176.600 -0.011 0.000 1.049 117 K CA 1.423 57.710 56.287 -0.000 0.000 0.933 117 K CB -0.040 32.466 32.500 0.011 0.000 0.714 117 K HN 0.109 nan 8.250 nan 0.000 0.438 118 V N -0.747 119.172 119.914 0.009 0.000 2.407 118 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 118 V C 2.051 178.080 176.094 -0.108 0.000 1.055 118 V CA 1.655 63.954 62.300 -0.002 0.000 1.049 118 V CB -0.658 31.215 31.823 0.084 0.000 0.662 118 V HN 0.262 nan 8.190 nan 0.000 0.455 119 I N 0.758 121.277 120.570 -0.084 0.000 2.439 119 I HA -0.054 4.115 4.170 -0.001 0.000 0.251 119 I C 2.750 178.769 176.117 -0.164 0.000 1.139 119 I CA 1.309 62.516 61.300 -0.154 0.000 1.438 119 I CB -0.448 37.518 38.000 -0.057 0.000 1.085 119 I HN 0.390 nan 8.210 nan 0.000 0.427 120 A N 0.171 122.931 122.820 -0.100 0.000 1.844 120 A HA -0.031 4.288 4.320 -0.001 0.000 0.212 120 A C 1.613 179.142 177.584 -0.090 0.000 1.221 120 A CA 1.217 53.206 52.037 -0.080 0.000 0.607 120 A CB -0.480 18.493 19.000 -0.045 0.000 0.878 120 A HN 0.392 nan 8.150 nan 0.000 0.451 121 S N -1.708 113.947 115.700 -0.074 0.000 2.912 121 S HA 0.704 5.173 4.470 -0.001 0.000 0.184 121 S C 0.071 174.638 174.600 -0.055 0.000 1.390 121 S CA 0.194 58.361 58.200 -0.054 0.000 1.088 121 S CB 0.543 63.727 63.200 -0.026 0.000 1.284 121 S HN 1.507 nan 8.310 nan 0.000 0.502 122 A N 1.169 123.926 122.820 -0.106 0.000 2.399 122 A HA 0.142 4.461 4.320 -0.001 0.000 0.208 122 A C 0.460 177.899 177.584 -0.240 0.000 2.793 122 A CA 0.039 52.029 52.037 -0.077 0.000 1.473 122 A CB -0.679 18.322 19.000 0.002 0.000 0.580 122 A HN 0.640 nan 8.150 nan 0.000 0.500 123 K N 0.000 120.095 120.400 -0.508 0.000 2.780 123 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 123 K CA 0.000 55.801 56.287 -0.811 0.000 0.838 123 K CB 0.000 32.186 32.500 -0.524 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543