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 2zwk_1_C DATA FIRST_RESID 6 DATA SEQUENCE FFDELKIDNK VDIIGNNVRG ELPNIWLQYG QFKLKASGGD GTYSWYSENT DATA SEQUENCE SIATVDASGK VTLNGKGSVV IKATSGDKQT VSYTIKAPSY MIKVDKQAYY DATA SEQUENCE ADAMSIcKNL LPSTQTVLSD IYDSWGAANK YSHYSSMNSI TAWIKQTSSE DATA SEQUENCE QRSGVSSTYN LITQNPLPGV NVNTPNVYAV cVE 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.661 175.800 -0.232 0.000 0.967 6 F CA 0.000 57.824 58.000 -0.293 0.000 1.383 6 F CB 0.000 38.687 39.000 -0.522 0.000 1.145 7 F N 3.047 123.100 119.950 0.171 0.000 2.377 7 F HA 0.395 4.922 4.527 -0.000 0.000 0.328 7 F C -0.107 175.729 175.800 0.061 0.000 1.094 7 F CA -0.936 57.093 58.000 0.048 0.000 1.093 7 F CB 0.529 39.525 39.000 -0.007 0.000 1.214 7 F HN -0.035 nan 8.300 nan 0.000 0.518 8 D N -0.636 119.922 120.400 0.263 0.000 2.342 8 D HA 0.273 4.913 4.640 -0.000 0.000 0.243 8 D C -0.810 175.548 176.300 0.098 0.000 1.019 8 D CA -1.024 53.063 54.000 0.146 0.000 0.864 8 D CB 0.653 41.520 40.800 0.111 0.000 1.315 8 D HN 0.622 nan 8.370 nan 0.000 0.468 9 E N 0.466 120.703 120.200 0.062 0.000 2.696 9 E HA -0.068 4.282 4.350 -0.000 0.000 0.270 9 E C -0.290 176.305 176.600 -0.008 0.000 0.958 9 E CA -0.518 55.896 56.400 0.023 0.000 0.964 9 E CB 0.360 30.066 29.700 0.009 0.000 0.948 9 E HN 0.398 nan 8.360 nan 0.000 0.472 10 L N 2.406 123.604 121.223 -0.042 0.000 2.472 10 L HA 0.295 4.635 4.340 -0.000 0.000 0.260 10 L C -0.124 176.667 176.870 -0.132 0.000 1.209 10 L CA 0.391 55.170 54.840 -0.103 0.000 0.817 10 L CB 0.343 42.321 42.059 -0.135 0.000 1.106 10 L HN 0.875 nan 8.230 nan 0.000 0.479 11 K N 2.514 122.790 120.400 -0.207 0.000 2.703 11 K HA 0.392 4.712 4.320 -0.000 0.000 0.285 11 K C -1.932 174.524 176.600 -0.239 0.000 1.014 11 K CA -0.730 55.446 56.287 -0.184 0.000 0.858 11 K CB 0.480 32.907 32.500 -0.120 0.000 1.467 11 K HN 0.479 nan 8.250 nan 0.000 0.383 12 I N 1.887 122.330 120.570 -0.211 0.000 2.420 12 I HA 0.106 4.276 4.170 -0.000 0.000 0.282 12 I C -0.669 175.297 176.117 -0.251 0.000 1.019 12 I CA -0.733 60.439 61.300 -0.214 0.000 1.130 12 I CB 1.536 39.415 38.000 -0.201 0.000 1.262 12 I HN 0.755 nan 8.210 nan 0.000 0.454 13 D N 4.850 125.137 120.400 -0.190 0.000 2.662 13 D HA -0.181 4.459 4.640 -0.000 0.000 0.233 13 D C 1.186 177.324 176.300 -0.269 0.000 1.129 13 D CA 0.795 54.688 54.000 -0.180 0.000 0.851 13 D CB 0.664 41.388 40.800 -0.125 0.000 1.152 13 D HN 0.549 nan 8.370 nan 0.000 0.507 14 N N 3.678 122.239 118.700 -0.232 0.000 2.005 14 N HA -0.257 4.483 4.740 -0.000 0.000 0.199 14 N C -0.164 175.213 175.510 -0.222 0.000 1.054 14 N CA 1.706 54.610 53.050 -0.243 0.000 0.864 14 N CB -0.288 38.124 38.487 -0.124 0.000 1.063 14 N HN 0.647 nan 8.380 nan 0.000 0.428 15 K N 1.015 121.325 120.400 -0.149 0.000 2.472 15 K HA 0.121 4.441 4.320 -0.000 0.000 0.280 15 K C 0.127 176.630 176.600 -0.162 0.000 1.028 15 K CA -0.281 55.928 56.287 -0.129 0.000 1.045 15 K CB 0.613 33.055 32.500 -0.096 0.000 0.902 15 K HN 0.155 nan 8.250 nan 0.000 0.478 16 V N -0.737 119.072 119.914 -0.174 0.000 3.096 16 V HA 0.400 4.520 4.120 -0.000 0.000 0.319 16 V C -0.572 175.436 176.094 -0.144 0.000 1.082 16 V CA -0.908 61.275 62.300 -0.196 0.000 1.022 16 V CB 1.740 33.371 31.823 -0.320 0.000 1.103 16 V HN 0.883 nan 8.190 nan 0.000 0.455 17 D N 0.850 121.188 120.400 -0.104 0.000 2.181 17 D HA 0.580 5.220 4.640 -0.000 0.000 0.248 17 D C -1.041 175.243 176.300 -0.026 0.000 1.020 17 D CA -0.301 53.659 54.000 -0.067 0.000 0.891 17 D CB 1.572 42.340 40.800 -0.052 0.000 1.187 17 D HN 0.532 nan 8.370 nan 0.000 0.443 18 I N 4.798 125.340 120.570 -0.047 0.000 2.389 18 I HA 0.162 4.331 4.170 -0.000 0.000 0.288 18 I C 1.492 177.597 176.117 -0.020 0.000 0.999 18 I CA -0.559 60.730 61.300 -0.018 0.000 1.129 18 I CB 1.614 39.537 38.000 -0.129 0.000 1.288 18 I HN 0.400 nan 8.210 nan 0.000 0.444 19 I N 4.136 124.692 120.570 -0.023 0.000 2.208 19 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 19 I C 2.111 178.118 176.117 -0.183 0.000 1.097 19 I CA 1.889 63.103 61.300 -0.142 0.000 1.363 19 I CB -1.011 36.834 38.000 -0.259 0.000 1.051 19 I HN 0.809 nan 8.210 nan 0.000 0.413 20 G N 1.567 110.261 108.800 -0.177 0.000 2.496 20 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.214 20 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.214 20 G C 1.167 176.062 174.900 -0.008 0.000 1.234 20 G CA 0.661 45.715 45.100 -0.077 0.000 0.807 20 G HN 0.627 nan 8.290 nan 0.000 0.543 21 N N 0.291 119.001 118.700 0.017 0.000 2.573 21 N HA -0.124 4.616 4.740 -0.000 0.000 0.187 21 N C 0.786 176.275 175.510 -0.036 0.000 1.107 21 N CA 0.789 53.822 53.050 -0.027 0.000 0.918 21 N CB -0.388 38.068 38.487 -0.051 0.000 0.966 21 N HN 0.487 nan 8.380 nan 0.000 0.448 22 N N -0.417 118.259 118.700 -0.040 0.000 2.725 22 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 22 N C -1.541 173.943 175.510 -0.042 0.000 1.031 22 N CA -0.029 52.997 53.050 -0.041 0.000 0.720 22 N CB -0.501 37.967 38.487 -0.031 0.000 0.930 22 N HN 0.104 nan 8.380 nan 0.000 0.543 23 V N 1.082 120.963 119.914 -0.056 0.000 2.668 23 V HA 0.396 4.516 4.120 -0.000 0.000 0.304 23 V C 0.233 176.282 176.094 -0.076 0.000 1.071 23 V CA -0.813 61.451 62.300 -0.059 0.000 0.894 23 V CB 1.830 33.617 31.823 -0.059 0.000 1.008 23 V HN 0.179 nan 8.190 nan 0.000 0.425 24 R N 1.894 122.354 120.500 -0.067 0.000 2.531 24 R HA 0.785 5.125 4.340 -0.000 0.000 0.273 24 R C 0.547 176.795 176.300 -0.086 0.000 1.070 24 R CA 0.413 56.467 56.100 -0.077 0.000 1.112 24 R CB 1.320 31.582 30.300 -0.064 0.000 1.049 24 R HN 1.108 nan 8.270 nan 0.000 0.508 25 G N 0.585 109.323 108.800 -0.103 0.000 2.333 25 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.288 25 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.288 25 G C -1.351 173.478 174.900 -0.118 0.000 1.286 25 G CA -0.897 44.144 45.100 -0.099 0.000 0.865 25 G HN 0.491 nan 8.290 nan 0.000 0.506 26 E N -0.985 119.155 120.200 -0.099 0.000 2.391 26 E HA 0.343 4.693 4.350 -0.000 0.000 0.255 26 E C -0.445 176.079 176.600 -0.127 0.000 1.187 26 E CA -0.602 55.742 56.400 -0.093 0.000 0.941 26 E CB 1.233 30.901 29.700 -0.053 0.000 1.010 26 E HN 0.308 nan 8.360 nan 0.000 0.458 27 L N 3.414 124.568 121.223 -0.115 0.000 2.315 27 L HA 0.234 4.574 4.340 -0.000 0.000 0.283 27 L C -2.252 174.616 176.870 -0.003 0.000 1.089 27 L CA -1.460 53.304 54.840 -0.126 0.000 0.833 27 L CB 0.150 42.107 42.059 -0.170 0.000 1.170 27 L HN 0.272 nan 8.230 nan 0.000 0.442 28 P HA -0.003 nan 4.420 nan 0.000 0.266 28 P C 0.335 177.822 177.300 0.311 0.000 1.186 28 P CA 0.347 63.528 63.100 0.135 0.000 0.767 28 P CB 0.407 32.191 31.700 0.140 0.000 0.820 29 N N 1.506 120.314 118.700 0.181 0.000 2.494 29 N HA -0.036 4.704 4.740 -0.000 0.000 0.182 29 N C 0.047 175.542 175.510 -0.026 0.000 1.076 29 N CA 0.114 53.236 53.050 0.120 0.000 0.908 29 N CB 0.034 38.545 38.487 0.040 0.000 0.967 29 N HN 0.285 nan 8.380 nan 0.000 0.449 30 I N -1.372 119.193 120.570 -0.008 0.000 2.499 30 I HA 0.452 4.622 4.170 -0.000 0.000 0.288 30 I C -1.229 174.940 176.117 0.086 0.000 1.048 30 I CA -0.849 60.219 61.300 -0.386 0.000 1.062 30 I CB 0.114 37.640 38.000 -0.790 0.000 1.238 30 I HN -0.037 nan 8.210 nan 0.000 0.426 31 W N 5.557 126.812 121.300 -0.076 0.000 2.762 31 W HA 0.618 5.278 4.660 -0.000 0.000 0.355 31 W C -0.863 175.402 176.519 -0.424 0.000 1.124 31 W CA -1.566 55.699 57.345 -0.134 0.000 1.141 31 W CB 1.067 30.488 29.460 -0.064 0.000 1.432 31 W HN 0.545 nan 8.180 nan 0.000 0.586 32 L N 1.964 122.805 121.223 -0.636 0.000 2.270 32 L HA 0.313 4.653 4.340 -0.000 0.000 0.286 32 L C 0.455 177.122 176.870 -0.338 0.000 1.059 32 L CA -0.480 54.063 54.840 -0.496 0.000 0.839 32 L CB 0.626 42.245 42.059 -0.732 0.000 1.221 32 L HN 0.511 nan 8.230 nan 0.000 0.431 33 Q N 3.965 123.720 119.800 -0.076 0.000 2.618 33 Q HA -0.130 4.210 4.340 -0.000 0.000 0.344 33 Q C -0.782 175.279 176.000 0.100 0.000 1.073 33 Q CA 1.230 57.034 55.803 0.002 0.000 1.105 33 Q CB -0.033 28.782 28.738 0.127 0.000 1.028 33 Q HN 0.811 nan 8.270 nan 0.000 0.397 34 Y N -0.962 119.157 120.300 -0.301 0.000 4.716 34 Y HA -0.200 4.350 4.550 -0.000 0.000 0.245 34 Y C 0.439 176.087 175.900 -0.420 0.000 1.061 34 Y CA 0.446 58.300 58.100 -0.410 0.000 2.094 34 Y CB -1.899 36.196 38.460 -0.610 0.000 1.598 34 Y HN 0.685 nan 8.280 nan 0.000 0.687 35 G N 0.799 109.350 108.800 -0.415 0.000 2.444 35 G HA2 0.566 4.526 3.960 -0.000 0.000 0.268 35 G HA3 0.566 4.526 3.960 -0.000 0.000 0.268 35 G C -0.370 174.528 174.900 -0.003 0.000 1.203 35 G CA -0.539 44.251 45.100 -0.518 0.000 0.835 35 G HN 0.228 nan 8.290 nan 0.000 0.543 36 Q N 0.156 120.304 119.800 0.579 0.000 2.333 36 Q HA 0.572 4.912 4.340 -0.000 0.000 0.267 36 Q C -1.076 175.026 176.000 0.170 0.000 1.012 36 Q CA -0.662 55.216 55.803 0.124 0.000 0.824 36 Q CB 2.467 31.230 28.738 0.041 0.000 1.290 36 Q HN 0.589 nan 8.270 nan 0.000 0.449 37 F N -0.973 119.035 119.950 0.097 0.000 2.611 37 F HA 0.813 5.340 4.527 -0.000 0.000 0.324 37 F C -0.842 174.901 175.800 -0.094 0.000 1.061 37 F CA -1.878 56.114 58.000 -0.013 0.000 0.954 37 F CB 1.091 40.060 39.000 -0.051 0.000 1.301 37 F HN 0.201 nan 8.300 nan 0.000 0.482 38 K N 1.329 121.844 120.400 0.192 0.000 2.244 38 K HA 0.666 4.986 4.320 -0.000 0.000 0.260 38 K C -1.813 174.737 176.600 -0.084 0.000 0.951 38 K CA -0.447 55.842 56.287 0.004 0.000 0.826 38 K CB 1.203 33.674 32.500 -0.048 0.000 1.108 38 K HN 0.665 nan 8.250 nan 0.000 0.433 39 L N 3.467 124.561 121.223 -0.215 0.000 2.309 39 L HA 0.477 4.817 4.340 -0.000 0.000 0.282 39 L C -0.592 176.226 176.870 -0.088 0.000 1.036 39 L CA -0.407 54.304 54.840 -0.216 0.000 0.806 39 L CB 1.269 43.161 42.059 -0.278 0.000 1.220 39 L HN 0.514 nan 8.230 nan 0.000 0.429 40 K N 2.991 123.386 120.400 -0.009 0.000 2.334 40 K HA 0.732 5.052 4.320 -0.000 0.000 0.265 40 K C -0.858 175.770 176.600 0.048 0.000 1.039 40 K CA -0.184 56.135 56.287 0.054 0.000 0.920 40 K CB 0.992 33.483 32.500 -0.014 0.000 1.160 40 K HN 0.637 nan 8.250 nan 0.000 0.451 41 A N 3.154 126.025 122.820 0.084 0.000 2.301 41 A HA 0.652 4.972 4.320 -0.000 0.000 0.312 41 A C -0.528 176.828 177.584 -0.381 0.000 1.182 41 A CA -0.472 51.384 52.037 -0.301 0.000 0.826 41 A CB 0.542 19.073 19.000 -0.782 0.000 1.134 41 A HN 0.828 nan 8.150 nan 0.000 0.501 42 S N 1.076 116.593 115.700 -0.305 0.000 2.709 42 S HA 0.943 5.413 4.470 -0.000 0.000 0.302 42 S C 0.594 175.160 174.600 -0.058 0.000 1.127 42 S CA -0.006 58.143 58.200 -0.085 0.000 0.905 42 S CB 1.200 64.385 63.200 -0.026 0.000 1.151 42 S HN 2.630 nan 8.310 nan 0.000 0.510 43 G N 0.487 109.335 108.800 0.081 0.000 2.596 43 G HA2 0.276 4.236 3.960 -0.000 0.000 0.258 43 G HA3 0.276 4.236 3.960 -0.000 0.000 0.258 43 G C 0.935 175.911 174.900 0.127 0.000 1.207 43 G CA 0.403 45.547 45.100 0.074 0.000 0.954 43 G HN 2.491 nan 8.290 nan 0.000 0.551 44 G N 0.288 109.125 108.800 0.062 0.000 2.561 44 G HA2 0.053 4.013 3.960 -0.000 0.000 0.360 44 G HA3 0.053 4.013 3.960 -0.000 0.000 0.360 44 G C 0.740 175.395 174.900 -0.408 0.000 1.328 44 G CA 1.600 46.679 45.100 -0.034 0.000 0.918 44 G HN 2.296 nan 8.290 nan 0.000 0.542 45 D N -0.510 119.453 120.400 -0.728 0.000 2.360 45 D HA 0.364 5.003 4.640 -0.000 0.000 0.210 45 D C 1.578 177.551 176.300 -0.545 0.000 1.047 45 D CA 1.373 54.681 54.000 -1.153 0.000 0.854 45 D CB 0.339 40.345 40.800 -1.325 0.000 0.936 45 D HN 1.943 nan 8.370 nan 0.000 0.514 46 G N 0.074 108.521 108.800 -0.588 0.000 3.532 46 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.196 46 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.196 46 G C 0.144 174.495 174.900 -0.916 0.000 2.074 46 G CA -0.023 44.703 45.100 -0.623 0.000 1.323 46 G HN 0.313 nan 8.290 nan 0.000 0.439 47 T N 2.792 117.001 114.554 -0.575 0.000 2.817 47 T HA 0.525 4.875 4.350 -0.000 0.000 0.295 47 T C -0.759 173.674 174.700 -0.445 0.000 0.958 47 T CA 0.634 62.484 62.100 -0.416 0.000 1.157 47 T CB 0.495 69.227 68.868 -0.226 0.000 0.898 47 T HN 0.278 nan 8.240 nan 0.000 0.536 48 Y N 0.988 121.206 120.300 -0.137 0.000 2.549 48 Y HA 0.638 5.188 4.550 -0.000 0.000 0.339 48 Y C 0.476 176.207 175.900 -0.282 0.000 1.053 48 Y CA -1.542 56.396 58.100 -0.270 0.000 1.105 48 Y CB 1.995 40.246 38.460 -0.348 0.000 1.258 48 Y HN 0.603 nan 8.280 nan 0.000 0.478 49 S N 0.918 116.469 115.700 -0.248 0.000 2.568 49 S HA 0.815 5.285 4.470 -0.000 0.000 0.293 49 S C -2.025 172.372 174.600 -0.339 0.000 1.089 49 S CA -0.459 57.642 58.200 -0.165 0.000 0.945 49 S CB 0.667 63.834 63.200 -0.055 0.000 1.077 49 S HN 0.534 nan 8.310 nan 0.000 0.485 50 W N 2.406 123.795 121.300 0.149 0.000 3.032 50 W HA 0.699 5.359 4.660 -0.000 0.000 0.335 50 W C -1.050 175.629 176.519 0.265 0.000 1.154 50 W CA -0.626 56.821 57.345 0.171 0.000 1.204 50 W CB 1.150 30.674 29.460 0.108 0.000 1.416 50 W HN 0.786 nan 8.180 nan 0.000 0.521 51 Y N -0.868 119.595 120.300 0.272 0.000 2.662 51 Y HA 0.655 5.205 4.550 -0.000 0.000 0.334 51 Y C -1.310 174.666 175.900 0.126 0.000 1.185 51 Y CA -1.727 56.466 58.100 0.155 0.000 1.074 51 Y CB 0.949 39.466 38.460 0.096 0.000 1.330 51 Y HN 0.338 nan 8.280 nan 0.000 0.458 52 S N 1.363 117.034 115.700 -0.049 0.000 2.462 52 S HA 0.268 4.738 4.470 -0.000 0.000 0.294 52 S C 0.635 175.123 174.600 -0.187 0.000 1.144 52 S CA -0.225 57.875 58.200 -0.167 0.000 1.088 52 S CB 1.273 64.445 63.200 -0.046 0.000 1.009 52 S HN 0.843 nan 8.310 nan 0.000 0.484 53 E N 3.464 123.502 120.200 -0.271 0.000 2.333 53 E HA -0.027 4.323 4.350 -0.000 0.000 0.198 53 E C 0.081 176.669 176.600 -0.020 0.000 1.007 53 E CA 0.951 57.275 56.400 -0.128 0.000 0.845 53 E CB 0.100 29.727 29.700 -0.121 0.000 0.766 53 E HN 0.543 nan 8.360 nan 0.000 0.507 54 N N -0.696 117.985 118.700 -0.032 0.000 2.648 54 N HA 0.030 4.770 4.740 -0.000 0.000 0.261 54 N C 0.194 175.699 175.510 -0.009 0.000 1.138 54 N CA 0.517 53.562 53.050 -0.008 0.000 0.804 54 N CB 0.752 39.230 38.487 -0.015 0.000 1.237 54 N HN 0.065 nan 8.380 nan 0.000 0.532 55 T N -0.459 114.104 114.554 0.014 0.000 2.649 55 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 55 T C 1.647 176.332 174.700 -0.025 0.000 1.036 55 T CA 1.976 64.082 62.100 0.008 0.000 1.157 55 T CB -0.218 68.664 68.868 0.023 0.000 0.861 55 T HN 0.272 nan 8.240 nan 0.000 0.445 56 S N 1.821 117.505 115.700 -0.026 0.000 2.338 56 S HA 0.051 4.521 4.470 -0.000 0.000 0.218 56 S C 1.942 176.496 174.600 -0.076 0.000 1.032 56 S CA 1.146 59.318 58.200 -0.047 0.000 0.999 56 S CB -0.496 62.687 63.200 -0.028 0.000 0.905 56 S HN 0.358 nan 8.310 nan 0.000 0.439 57 I N 1.403 121.944 120.570 -0.049 0.000 2.700 57 I HA 0.080 4.250 4.170 -0.000 0.000 0.261 57 I C 0.903 176.966 176.117 -0.090 0.000 1.219 57 I CA 0.227 61.505 61.300 -0.036 0.000 1.463 57 I CB -0.884 37.124 38.000 0.014 0.000 1.092 57 I HN 0.287 nan 8.210 nan 0.000 0.452 58 A N -2.110 120.643 122.820 -0.112 0.000 2.511 58 A HA 0.792 5.112 4.320 -0.000 0.000 0.293 58 A C -0.427 177.086 177.584 -0.119 0.000 1.098 58 A CA -0.411 51.532 52.037 -0.157 0.000 0.643 58 A CB 1.076 19.989 19.000 -0.145 0.000 1.302 58 A HN -0.120 nan 8.150 nan 0.000 0.446 59 T N -0.926 113.551 114.554 -0.128 0.000 2.830 59 T HA 0.604 4.954 4.350 -0.000 0.000 0.322 59 T C -2.082 172.574 174.700 -0.073 0.000 1.501 59 T CA 0.273 62.330 62.100 -0.073 0.000 1.036 59 T CB 1.518 70.342 68.868 -0.074 0.000 1.379 59 T HN 2.111 nan 8.240 nan 0.000 0.493 60 V N 3.105 123.009 119.914 -0.018 0.000 3.000 60 V HA 0.630 4.750 4.120 -0.000 0.000 0.300 60 V C -1.854 174.241 176.094 0.001 0.000 1.251 60 V CA -0.860 61.417 62.300 -0.038 0.000 0.972 60 V CB 2.278 34.084 31.823 -0.029 0.000 1.065 60 V HN 1.051 nan 8.190 nan 0.000 0.431 61 D N 4.729 125.098 120.400 -0.052 0.000 2.229 61 D HA 0.504 5.144 4.640 -0.000 0.000 0.249 61 D C 0.334 176.643 176.300 0.015 0.000 1.027 61 D CA -0.168 53.828 54.000 -0.006 0.000 0.923 61 D CB 2.041 42.825 40.800 -0.027 0.000 1.174 61 D HN 0.923 nan 8.370 nan 0.000 0.443 62 A N 0.942 123.829 122.820 0.112 0.000 3.125 62 A HA 0.346 4.666 4.320 -0.000 0.000 0.272 62 A C 0.800 178.483 177.584 0.165 0.000 1.976 62 A CA 0.553 52.724 52.037 0.223 0.000 1.502 62 A CB -1.334 17.769 19.000 0.173 0.000 0.959 62 A HN 0.780 nan 8.150 nan 0.000 0.608 63 S N -1.585 114.152 115.700 0.062 0.000 2.342 63 S HA 0.333 4.803 4.470 -0.000 0.000 0.229 63 S C 1.064 175.536 174.600 -0.213 0.000 0.900 63 S CA 0.730 58.943 58.200 0.020 0.000 1.610 63 S CB -0.827 62.367 63.200 -0.010 0.000 1.250 63 S HN 2.249 nan 8.310 nan 0.000 0.610 64 G N 1.686 110.055 108.800 -0.719 0.000 2.131 64 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.223 64 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.223 64 G C -0.280 174.278 174.900 -0.569 0.000 0.990 64 G CA 0.251 44.641 45.100 -1.183 0.000 0.671 64 G HN 0.767 nan 8.290 nan 0.000 0.521 65 K N 0.597 120.789 120.400 -0.348 0.000 2.234 65 K HA 0.627 4.947 4.320 -0.000 0.000 0.277 65 K C -0.190 176.301 176.600 -0.182 0.000 1.038 65 K CA -0.577 55.596 56.287 -0.189 0.000 0.888 65 K CB 1.260 33.680 32.500 -0.134 0.000 1.091 65 K HN 0.024 nan 8.250 nan 0.000 0.467 66 V N 3.288 123.099 119.914 -0.172 0.000 2.555 66 V HA 0.353 4.473 4.120 -0.000 0.000 0.302 66 V C -0.399 175.397 176.094 -0.497 0.000 1.038 66 V CA -0.736 61.386 62.300 -0.296 0.000 0.887 66 V CB 2.102 33.811 31.823 -0.190 0.000 0.991 66 V HN 0.840 nan 8.190 nan 0.000 0.434 67 T N 5.559 119.888 114.554 -0.374 0.000 2.823 67 T HA 0.658 5.008 4.350 -0.000 0.000 0.279 67 T C -0.458 173.990 174.700 -0.420 0.000 0.998 67 T CA -0.353 61.540 62.100 -0.346 0.000 0.994 67 T CB 1.219 69.967 68.868 -0.199 0.000 0.960 67 T HN 0.332 nan 8.240 nan 0.000 0.448 68 L N 3.466 124.408 121.223 -0.468 0.000 2.289 68 L HA 0.458 4.798 4.340 -0.000 0.000 0.285 68 L C 0.558 177.155 176.870 -0.455 0.000 1.049 68 L CA -0.474 54.110 54.840 -0.426 0.000 0.804 68 L CB 0.778 42.566 42.059 -0.453 0.000 1.195 68 L HN 0.605 nan 8.230 nan 0.000 0.428 69 N N 1.519 119.979 118.700 -0.399 0.000 2.194 69 N HA 0.371 5.111 4.740 -0.000 0.000 0.231 69 N C -0.174 175.121 175.510 -0.359 0.000 1.247 69 N CA -0.123 52.555 53.050 -0.620 0.000 0.884 69 N CB 1.667 39.837 38.487 -0.529 0.000 1.146 69 N HN 0.707 nan 8.380 nan 0.000 0.516 70 G N -0.376 108.348 108.800 -0.127 0.000 2.489 70 G HA2 0.223 4.183 3.960 -0.000 0.000 0.291 70 G HA3 0.223 4.183 3.960 -0.000 0.000 0.291 70 G C -1.745 173.200 174.900 0.075 0.000 1.487 70 G CA -0.916 44.162 45.100 -0.038 0.000 0.795 70 G HN 0.004 nan 8.290 nan 0.000 0.513 71 K N 0.319 120.709 120.400 -0.018 0.000 2.316 71 K HA 0.605 4.925 4.320 -0.000 0.000 0.289 71 K C 0.440 177.033 176.600 -0.012 0.000 1.070 71 K CA 0.548 56.783 56.287 -0.087 0.000 0.928 71 K CB 0.440 32.853 32.500 -0.145 0.000 1.039 71 K HN 1.270 nan 8.250 nan 0.000 0.480 72 G N 1.380 110.215 108.800 0.059 0.000 2.321 72 G HA2 0.161 4.121 3.960 -0.000 0.000 0.296 72 G HA3 0.161 4.121 3.960 -0.000 0.000 0.296 72 G C -1.594 173.403 174.900 0.162 0.000 1.287 72 G CA -0.784 44.361 45.100 0.075 0.000 0.846 72 G HN 0.441 nan 8.290 nan 0.000 0.508 73 S N -1.372 114.386 115.700 0.097 0.000 2.503 73 S HA 0.830 5.300 4.470 -0.000 0.000 0.301 73 S C -0.866 173.753 174.600 0.032 0.000 1.087 73 S CA -0.598 57.653 58.200 0.085 0.000 1.042 73 S CB 1.831 65.060 63.200 0.049 0.000 1.043 73 S HN 1.484 nan 8.310 nan 0.000 0.489 74 V N 2.649 122.558 119.914 -0.009 0.000 2.971 74 V HA 0.638 4.758 4.120 -0.000 0.000 0.309 74 V C -1.460 174.580 176.094 -0.090 0.000 1.130 74 V CA -0.564 61.709 62.300 -0.045 0.000 0.964 74 V CB 2.245 34.039 31.823 -0.048 0.000 1.029 74 V HN 0.659 nan 8.190 nan 0.000 0.427 75 V N 6.948 126.809 119.914 -0.088 0.000 2.350 75 V HA 0.505 4.625 4.120 -0.000 0.000 0.276 75 V C -0.014 175.996 176.094 -0.140 0.000 1.028 75 V CA -0.306 61.934 62.300 -0.101 0.000 0.860 75 V CB 1.335 33.115 31.823 -0.072 0.000 0.990 75 V HN 0.696 nan 8.190 nan 0.000 0.453 76 I N 5.834 126.342 120.570 -0.104 0.000 2.378 76 I HA 0.497 4.667 4.170 -0.000 0.000 0.291 76 I C -0.041 176.061 176.117 -0.025 0.000 0.992 76 I CA -0.476 60.767 61.300 -0.094 0.000 1.154 76 I CB 1.124 39.146 38.000 0.036 0.000 1.315 76 I HN 0.569 nan 8.210 nan 0.000 0.448 77 K N 5.690 125.979 120.400 -0.185 0.000 2.123 77 K HA 0.817 5.137 4.320 -0.000 0.000 0.248 77 K C -0.971 175.651 176.600 0.036 0.000 0.969 77 K CA -0.734 55.517 56.287 -0.060 0.000 0.882 77 K CB 1.844 34.306 32.500 -0.063 0.000 1.080 77 K HN 0.612 nan 8.250 nan 0.000 0.441 78 A N 1.331 124.085 122.820 -0.110 0.000 2.359 78 A HA 0.544 4.864 4.320 -0.000 0.000 0.303 78 A C -0.885 176.534 177.584 -0.275 0.000 1.066 78 A CA -0.617 51.168 52.037 -0.420 0.000 0.730 78 A CB 1.217 19.715 19.000 -0.838 0.000 1.211 78 A HN 0.575 nan 8.150 nan 0.000 0.439 79 T N 1.426 115.846 114.554 -0.222 0.000 2.942 79 T HA 0.819 5.169 4.350 -0.000 0.000 0.289 79 T C 0.211 174.852 174.700 -0.098 0.000 1.044 79 T CA -0.310 61.719 62.100 -0.119 0.000 1.023 79 T CB 1.631 70.465 68.868 -0.057 0.000 1.123 79 T HN 1.044 nan 8.240 nan 0.000 0.512 80 S N -0.497 115.167 115.700 -0.060 0.000 2.667 80 S HA 0.680 5.150 4.470 -0.000 0.000 0.292 80 S C 1.465 175.993 174.600 -0.119 0.000 1.126 80 S CA -0.485 57.692 58.200 -0.038 0.000 0.881 80 S CB 1.164 64.384 63.200 0.033 0.000 1.132 80 S HN 0.823 nan 8.310 nan 0.000 0.492 81 G N 1.126 109.812 108.800 -0.189 0.000 2.529 81 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 81 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 81 G C 0.397 175.199 174.900 -0.164 0.000 1.177 81 G CA 1.178 46.169 45.100 -0.182 0.000 0.773 81 G HN 0.949 nan 8.290 nan 0.000 0.573 82 D N 1.467 121.713 120.400 -0.257 0.000 2.600 82 D HA 0.063 4.703 4.640 -0.000 0.000 0.226 82 D C 0.494 176.737 176.300 -0.095 0.000 1.119 82 D CA -0.283 53.617 54.000 -0.167 0.000 1.051 82 D CB -0.444 40.172 40.800 -0.306 0.000 1.106 82 D HN 0.619 nan 8.370 nan 0.000 0.491 83 K N 1.122 121.484 120.400 -0.063 0.000 4.671 83 K HA -0.278 4.042 4.320 -0.000 0.000 0.261 83 K C -0.496 176.081 176.600 -0.039 0.000 0.678 83 K CA 0.797 57.057 56.287 -0.045 0.000 0.567 83 K CB -0.839 31.646 32.500 -0.025 0.000 2.237 83 K HN 0.441 nan 8.250 nan 0.000 0.377 84 Q N 1.532 121.298 119.800 -0.056 0.000 2.331 84 Q HA 0.253 4.593 4.340 -0.000 0.000 0.267 84 Q C -1.031 174.930 176.000 -0.064 0.000 1.006 84 Q CA -0.749 55.023 55.803 -0.052 0.000 0.818 84 Q CB 2.446 31.147 28.738 -0.061 0.000 1.276 84 Q HN 0.460 nan 8.270 nan 0.000 0.450 85 T N 1.725 116.249 114.554 -0.050 0.000 2.840 85 T HA 0.469 4.819 4.350 -0.000 0.000 0.287 85 T C -0.652 174.016 174.700 -0.053 0.000 0.991 85 T CA -0.607 61.462 62.100 -0.052 0.000 0.964 85 T CB 1.150 70.017 68.868 -0.002 0.000 0.954 85 T HN 0.397 nan 8.240 nan 0.000 0.438 86 V N 0.653 120.514 119.914 -0.088 0.000 2.482 86 V HA 0.674 4.794 4.120 -0.000 0.000 0.295 86 V C -0.018 176.048 176.094 -0.047 0.000 1.026 86 V CA -0.914 61.343 62.300 -0.071 0.000 0.856 86 V CB 1.502 33.263 31.823 -0.103 0.000 1.001 86 V HN 0.778 nan 8.190 nan 0.000 0.424 87 S N 4.579 120.275 115.700 -0.006 0.000 2.528 87 S HA 0.462 4.932 4.470 -0.000 0.000 0.277 87 S C -0.657 174.007 174.600 0.106 0.000 1.297 87 S CA -0.211 58.005 58.200 0.027 0.000 1.052 87 S CB 0.501 63.705 63.200 0.006 0.000 0.917 87 S HN 0.858 nan 8.310 nan 0.000 0.492 88 Y N 2.424 122.704 120.300 -0.033 0.000 2.387 88 Y HA 0.488 5.038 4.550 -0.000 0.000 0.336 88 Y C 0.395 176.272 175.900 -0.039 0.000 1.067 88 Y CA -0.946 57.136 58.100 -0.030 0.000 1.114 88 Y CB 1.111 39.569 38.460 -0.003 0.000 1.208 88 Y HN 0.688 nan 8.280 nan 0.000 0.458 89 T N 4.119 118.553 114.554 -0.200 0.000 2.888 89 T HA 0.548 4.898 4.350 -0.000 0.000 0.284 89 T C -0.887 173.451 174.700 -0.604 0.000 1.017 89 T CA -0.916 60.991 62.100 -0.322 0.000 1.022 89 T CB 1.642 70.441 68.868 -0.115 0.000 1.013 89 T HN 0.414 nan 8.240 nan 0.000 0.465 90 I N 2.010 122.362 120.570 -0.363 0.000 2.359 90 I HA 0.386 4.556 4.170 -0.000 0.000 0.284 90 I C 0.205 176.290 176.117 -0.053 0.000 1.018 90 I CA -0.989 60.144 61.300 -0.278 0.000 1.173 90 I CB 0.867 38.746 38.000 -0.202 0.000 1.326 90 I HN 0.655 nan 8.210 nan 0.000 0.462 91 K N 4.251 124.649 120.400 -0.004 0.000 2.350 91 K HA 0.435 4.755 4.320 -0.000 0.000 0.279 91 K C 0.435 177.189 176.600 0.256 0.000 1.027 91 K CA 0.021 56.361 56.287 0.089 0.000 0.969 91 K CB 0.820 33.361 32.500 0.068 0.000 0.954 91 K HN 0.741 nan 8.250 nan 0.000 0.474 92 A N 5.585 128.522 122.820 0.194 0.000 2.521 92 A HA 0.216 4.536 4.320 -0.000 0.000 0.237 92 A C -2.056 175.572 177.584 0.074 0.000 1.087 92 A CA -0.434 51.711 52.037 0.180 0.000 0.777 92 A CB -0.512 18.507 19.000 0.032 0.000 1.035 92 A HN 0.657 nan 8.150 nan 0.000 0.510 93 P HA 0.356 nan 4.420 nan 0.000 0.287 93 P C 0.402 177.486 177.300 -0.360 0.000 1.290 93 P CA -0.494 62.291 63.100 -0.525 0.000 0.889 93 P CB 1.834 32.584 31.700 -1.584 0.000 1.190 94 S N 0.148 115.669 115.700 -0.298 0.000 2.351 94 S HA -0.072 4.398 4.470 -0.000 0.000 0.220 94 S C 0.529 175.078 174.600 -0.085 0.000 1.035 94 S CA 1.628 59.748 58.200 -0.132 0.000 1.031 94 S CB -0.829 62.342 63.200 -0.048 0.000 0.928 94 S HN 0.717 nan 8.310 nan 0.000 0.433 95 Y N -1.307 118.861 120.300 -0.221 0.000 2.581 95 Y HA 0.738 5.288 4.550 -0.000 0.000 0.337 95 Y C -0.840 174.879 175.900 -0.302 0.000 1.108 95 Y CA -1.574 56.395 58.100 -0.218 0.000 1.033 95 Y CB 1.025 39.411 38.460 -0.123 0.000 1.318 95 Y HN 0.028 nan 8.280 nan 0.000 0.459 96 M N 3.886 123.419 119.600 -0.111 0.000 2.321 96 M HA 0.596 5.076 4.480 -0.000 0.000 0.315 96 M C -2.008 174.311 176.300 0.030 0.000 1.052 96 M CA -0.927 54.269 55.300 -0.174 0.000 0.936 96 M CB 1.299 33.727 32.600 -0.287 0.000 1.639 96 M HN 0.774 nan 8.290 nan 0.000 0.433 97 I N 4.885 125.486 120.570 0.052 0.000 2.396 97 I HA 0.237 4.407 4.170 -0.000 0.000 0.289 97 I C -0.171 175.979 176.117 0.056 0.000 1.056 97 I CA 0.379 61.721 61.300 0.071 0.000 1.365 97 I CB 0.745 38.787 38.000 0.070 0.000 1.407 97 I HN 0.559 nan 8.210 nan 0.000 0.509 98 K N 5.388 125.823 120.400 0.060 0.000 2.244 98 K HA 0.604 4.924 4.320 -0.000 0.000 0.260 98 K C -1.332 175.306 176.600 0.062 0.000 0.951 98 K CA -0.591 55.749 56.287 0.090 0.000 0.826 98 K CB 1.274 33.822 32.500 0.080 0.000 1.108 98 K HN 0.324 nan 8.250 nan 0.000 0.433 99 V N 4.723 124.674 119.914 0.062 0.000 2.304 99 V HA 0.111 4.230 4.120 -0.000 0.000 0.269 99 V C -0.104 175.994 176.094 0.007 0.000 1.036 99 V CA -0.488 61.799 62.300 -0.022 0.000 0.840 99 V CB 0.785 32.508 31.823 -0.167 0.000 1.036 99 V HN 0.905 nan 8.190 nan 0.000 0.466 100 D N 3.205 123.634 120.400 0.048 0.000 2.342 100 D HA 0.309 4.948 4.640 -0.000 0.000 0.284 100 D C 0.629 177.012 176.300 0.138 0.000 1.198 100 D CA -0.244 53.803 54.000 0.078 0.000 1.061 100 D CB 0.503 41.347 40.800 0.073 0.000 1.130 100 D HN 0.503 nan 8.370 nan 0.000 0.541 101 K N 0.095 120.577 120.400 0.137 0.000 2.267 101 K HA 0.368 4.688 4.320 -0.000 0.000 0.236 101 K C -0.672 175.999 176.600 0.119 0.000 1.030 101 K CA -0.601 55.786 56.287 0.167 0.000 0.930 101 K CB 0.146 32.686 32.500 0.066 0.000 1.182 101 K HN 0.263 nan 8.250 nan 0.000 0.474 102 Q N -0.591 119.190 119.800 -0.031 0.000 2.394 102 Q HA 0.509 4.849 4.340 -0.000 0.000 0.248 102 Q C -0.883 175.078 176.000 -0.065 0.000 0.992 102 Q CA 0.176 55.922 55.803 -0.095 0.000 0.888 102 Q CB 1.128 29.703 28.738 -0.271 0.000 1.257 102 Q HN 0.747 nan 8.270 nan 0.000 0.462 103 A N 1.527 124.346 122.820 -0.002 0.000 2.483 103 A HA 0.293 4.613 4.320 -0.000 0.000 0.315 103 A C -1.714 175.863 177.584 -0.011 0.000 1.027 103 A CA -0.970 50.990 52.037 -0.129 0.000 0.996 103 A CB -0.057 18.895 19.000 -0.079 0.000 1.288 103 A HN 0.516 nan 8.150 nan 0.000 0.371 104 Y N 1.779 122.120 120.300 0.068 0.000 3.119 104 Y HA -0.096 4.454 4.550 -0.000 0.000 0.348 104 Y C 1.726 177.378 175.900 -0.414 0.000 1.267 104 Y CA 1.679 59.749 58.100 -0.051 0.000 1.578 104 Y CB -0.202 38.236 38.460 -0.035 0.000 1.198 104 Y HN 0.879 nan 8.280 nan 0.000 0.615 105 Y N 2.703 122.325 120.300 -1.130 0.000 2.136 105 Y HA -0.466 4.083 4.550 -0.000 0.000 0.271 105 Y C 2.137 177.717 175.900 -0.534 0.000 1.252 105 Y CA 2.424 59.731 58.100 -1.321 0.000 1.117 105 Y CB -0.893 36.850 38.460 -1.196 0.000 0.932 105 Y HN 0.724 nan 8.280 nan 0.000 0.512 106 A N 0.619 123.478 122.820 0.065 0.000 1.859 106 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 106 A C 2.089 179.639 177.584 -0.056 0.000 1.209 106 A CA 2.579 54.668 52.037 0.086 0.000 0.639 106 A CB -1.237 17.804 19.000 0.067 0.000 0.835 106 A HN 0.716 nan 8.150 nan 0.000 0.450 107 D N 0.341 120.705 120.400 -0.060 0.000 2.097 107 D HA -0.092 4.548 4.640 -0.000 0.000 0.195 107 D C 2.217 178.447 176.300 -0.118 0.000 0.989 107 D CA 1.458 55.416 54.000 -0.070 0.000 0.827 107 D CB -0.828 39.937 40.800 -0.058 0.000 0.966 107 D HN 0.479 nan 8.370 nan 0.000 0.456 108 A N 1.966 124.678 122.820 -0.180 0.000 1.869 108 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 108 A C 2.152 179.613 177.584 -0.206 0.000 1.203 108 A CA 1.750 53.693 52.037 -0.157 0.000 0.638 108 A CB -0.758 18.126 19.000 -0.194 0.000 0.831 108 A HN 0.117 nan 8.150 nan 0.000 0.450 109 M N 0.129 119.493 119.600 -0.393 0.000 2.763 109 M HA -0.029 4.451 4.480 -0.000 0.000 0.244 109 M C 1.742 177.948 176.300 -0.157 0.000 1.065 109 M CA 1.332 56.431 55.300 -0.335 0.000 1.070 109 M CB -0.807 31.483 32.600 -0.518 0.000 1.494 109 M HN 0.584 nan 8.290 nan 0.000 0.546 110 S N -0.874 114.755 115.700 -0.118 0.000 2.665 110 S HA 0.186 4.656 4.470 -0.000 0.000 0.240 110 S C 1.617 176.189 174.600 -0.046 0.000 1.081 110 S CA -0.287 57.875 58.200 -0.063 0.000 0.887 110 S CB 0.339 63.511 63.200 -0.047 0.000 0.805 110 S HN 0.419 nan 8.310 nan 0.000 0.486 111 I N 1.586 122.129 120.570 -0.046 0.000 2.142 111 I HA -0.135 4.035 4.170 -0.000 0.000 0.240 111 I C 1.323 177.430 176.117 -0.018 0.000 1.078 111 I CA 0.832 62.118 61.300 -0.022 0.000 1.343 111 I CB -0.415 37.579 38.000 -0.009 0.000 1.046 111 I HN 0.310 nan 8.210 nan 0.000 0.405 112 c N 2.718 121.302 118.600 -0.028 0.000 2.376 112 c HA 0.047 4.617 4.570 -0.000 0.000 0.407 112 c C 0.798 174.869 174.090 -0.031 0.000 1.303 112 c CA -0.598 55.717 56.329 -0.023 0.000 1.572 112 c CB -2.712 39.781 42.510 -0.027 0.000 1.706 112 c HN 0.360 nan 8.230 nan 0.000 0.593 113 K N 1.806 122.190 120.400 -0.027 0.000 4.226 113 K HA -0.285 4.035 4.320 -0.000 0.000 0.274 113 K C 0.598 177.181 176.600 -0.029 0.000 0.782 113 K CA 0.795 57.068 56.287 -0.024 0.000 0.692 113 K CB -1.190 31.301 32.500 -0.015 0.000 1.843 113 K HN 0.655 nan 8.250 nan 0.000 0.420 114 N N -0.195 118.482 118.700 -0.040 0.000 2.708 114 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 114 N C -1.005 174.481 175.510 -0.039 0.000 1.123 114 N CA 1.426 54.453 53.050 -0.038 0.000 0.739 114 N CB -0.416 38.058 38.487 -0.022 0.000 1.113 114 N HN 0.546 nan 8.380 nan 0.000 0.561 115 L N 0.674 121.870 121.223 -0.046 0.000 2.518 115 L HA 0.486 4.826 4.340 -0.000 0.000 0.262 115 L C -0.819 176.022 176.870 -0.048 0.000 0.982 115 L CA -0.556 54.258 54.840 -0.044 0.000 0.873 115 L CB 0.488 42.525 42.059 -0.037 0.000 1.198 115 L HN 0.037 nan 8.230 nan 0.000 0.427 116 L N 4.236 125.428 121.223 -0.053 0.000 2.211 116 L HA 0.682 5.022 4.340 -0.000 0.000 0.259 116 L C -2.130 174.716 176.870 -0.041 0.000 1.031 116 L CA -2.027 52.790 54.840 -0.038 0.000 0.877 116 L CB 2.263 44.294 42.059 -0.045 0.000 1.457 116 L HN 0.388 nan 8.230 nan 0.000 0.466 117 P HA 0.004 nan 4.420 nan 0.000 0.264 117 P C 0.336 177.616 177.300 -0.033 0.000 1.229 117 P CA 0.008 63.074 63.100 -0.058 0.000 0.780 117 P CB 0.793 32.474 31.700 -0.031 0.000 0.808 118 S N 1.812 117.474 115.700 -0.063 0.000 2.493 118 S HA -0.049 4.421 4.470 -0.000 0.000 0.243 118 S C 0.887 175.476 174.600 -0.019 0.000 0.991 118 S CA 0.921 59.101 58.200 -0.034 0.000 0.957 118 S CB -0.678 62.489 63.200 -0.054 0.000 0.756 118 S HN 0.667 nan 8.310 nan 0.000 0.521 119 T N -1.364 113.169 114.554 -0.035 0.000 2.786 119 T HA 0.239 4.589 4.350 -0.000 0.000 0.316 119 T C -0.122 174.548 174.700 -0.050 0.000 1.503 119 T CA -0.615 61.468 62.100 -0.029 0.000 1.019 119 T CB 1.296 70.142 68.868 -0.037 0.000 1.415 119 T HN -0.017 nan 8.240 nan 0.000 0.496 120 Q N 0.604 120.369 119.800 -0.059 0.000 2.297 120 Q HA -0.071 4.269 4.340 -0.000 0.000 0.204 120 Q C 1.888 177.773 176.000 -0.191 0.000 0.962 120 Q CA 2.222 57.947 55.803 -0.131 0.000 0.879 120 Q CB -0.375 28.286 28.738 -0.129 0.000 0.947 120 Q HN 0.948 nan 8.270 nan 0.000 0.462 121 T N -2.139 112.347 114.554 -0.113 0.000 2.699 121 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 121 T C 1.892 176.553 174.700 -0.064 0.000 1.036 121 T CA 1.508 63.557 62.100 -0.085 0.000 1.147 121 T CB -0.899 67.948 68.868 -0.035 0.000 0.862 121 T HN 0.066 nan 8.240 nan 0.000 0.446 122 V N 2.812 122.688 119.914 -0.063 0.000 2.227 122 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 122 V C 2.827 178.956 176.094 0.059 0.000 1.046 122 V CA 2.531 64.815 62.300 -0.025 0.000 1.015 122 V CB -1.005 30.734 31.823 -0.140 0.000 0.648 122 V HN 0.552 nan 8.190 nan 0.000 0.460 123 L N 0.045 121.271 121.223 0.004 0.000 2.187 123 L HA -0.162 4.178 4.340 -0.000 0.000 0.213 123 L C 2.635 179.551 176.870 0.076 0.000 1.100 123 L CA 1.688 56.585 54.840 0.096 0.000 0.765 123 L CB -0.895 41.263 42.059 0.165 0.000 0.904 123 L HN 0.437 nan 8.230 nan 0.000 0.437 124 S N 0.054 115.621 115.700 -0.222 0.000 2.370 124 S HA -0.192 4.278 4.470 -0.000 0.000 0.226 124 S C 1.621 176.313 174.600 0.153 0.000 1.033 124 S CA 1.703 59.800 58.200 -0.173 0.000 1.011 124 S CB -0.181 62.860 63.200 -0.264 0.000 0.852 124 S HN 0.464 nan 8.310 nan 0.000 0.457 125 D N 1.489 121.977 120.400 0.147 0.000 2.075 125 D HA -0.056 4.583 4.640 -0.000 0.000 0.196 125 D C 2.062 178.537 176.300 0.292 0.000 0.985 125 D CA 0.881 55.003 54.000 0.204 0.000 0.834 125 D CB -0.607 40.308 40.800 0.191 0.000 0.987 125 D HN 0.309 nan 8.370 nan 0.000 0.452 126 I N 0.799 121.556 120.570 0.313 0.000 2.285 126 I HA -0.312 3.857 4.170 -0.000 0.000 0.253 126 I C 2.245 178.627 176.117 0.442 0.000 1.104 126 I CA 1.296 62.812 61.300 0.360 0.000 1.372 126 I CB -0.784 37.374 38.000 0.264 0.000 1.057 126 I HN 0.111 nan 8.210 nan 0.000 0.431 127 Y N 1.844 122.320 120.300 0.294 0.000 2.201 127 Y HA -0.161 4.389 4.550 -0.000 0.000 0.292 127 Y C 2.270 178.331 175.900 0.269 0.000 1.119 127 Y CA 1.429 59.705 58.100 0.293 0.000 1.127 127 Y CB -0.262 38.386 38.460 0.312 0.000 1.019 127 Y HN 0.173 nan 8.280 nan 0.000 0.514 128 D N -0.413 120.219 120.400 0.387 0.000 2.311 128 D HA -0.146 4.494 4.640 -0.000 0.000 0.212 128 D C 1.930 178.287 176.300 0.095 0.000 0.972 128 D CA 1.442 55.572 54.000 0.217 0.000 0.887 128 D CB 0.022 40.954 40.800 0.221 0.000 0.915 128 D HN 0.377 nan 8.370 nan 0.000 0.497 129 S N -0.660 115.134 115.700 0.157 0.000 2.427 129 S HA -0.004 4.466 4.470 -0.000 0.000 0.224 129 S C 1.377 175.903 174.600 -0.124 0.000 1.047 129 S CA 0.244 58.472 58.200 0.046 0.000 0.953 129 S CB 0.074 63.382 63.200 0.181 0.000 0.824 129 S HN 0.346 nan 8.310 nan 0.000 0.502 130 W N 0.984 122.293 121.300 0.014 0.000 3.412 130 W HA 0.580 5.240 4.660 -0.000 0.000 0.236 130 W C 1.291 177.791 176.519 -0.032 0.000 1.030 130 W CA 0.639 58.023 57.345 0.066 0.000 1.850 130 W CB -0.625 28.912 29.460 0.128 0.000 0.979 130 W HN 0.490 nan 8.180 nan 0.000 0.716 131 G N 0.245 109.052 108.800 0.012 0.000 2.306 131 G HA2 0.256 4.216 3.960 -0.000 0.000 0.262 131 G HA3 0.256 4.216 3.960 -0.000 0.000 0.262 131 G C -0.843 174.011 174.900 -0.076 0.000 1.263 131 G CA -0.592 44.253 45.100 -0.425 0.000 1.088 131 G HN 0.552 nan 8.290 nan 0.000 0.489 132 A N 0.283 123.161 122.820 0.097 0.000 2.500 132 A HA 0.630 4.950 4.320 -0.000 0.000 0.285 132 A C 1.890 179.656 177.584 0.304 0.000 1.183 132 A CA 1.262 53.473 52.037 0.290 0.000 0.851 132 A CB -0.246 18.893 19.000 0.232 0.000 1.091 132 A HN 2.486 nan 8.150 nan 0.000 0.521 133 A N 3.247 126.228 122.820 0.267 0.000 2.148 133 A HA -0.221 4.099 4.320 -0.000 0.000 0.222 133 A C 1.804 179.677 177.584 0.482 0.000 1.161 133 A CA 1.692 53.920 52.037 0.319 0.000 0.662 133 A CB -0.596 18.417 19.000 0.021 0.000 0.799 133 A HN 1.015 nan 8.150 nan 0.000 0.466 134 N N -1.187 117.682 118.700 0.282 0.000 2.515 134 N HA -0.048 4.692 4.740 -0.000 0.000 0.191 134 N C 0.767 176.411 175.510 0.223 0.000 1.182 134 N CA 0.828 54.019 53.050 0.235 0.000 0.879 134 N CB -0.032 38.526 38.487 0.118 0.000 0.984 134 N HN 0.225 nan 8.380 nan 0.000 0.453 135 K N -0.314 120.265 120.400 0.298 0.000 2.404 135 K HA 0.181 4.501 4.320 -0.000 0.000 0.194 135 K C -0.782 175.735 176.600 -0.137 0.000 1.023 135 K CA 0.130 56.458 56.287 0.069 0.000 1.094 135 K CB 0.063 32.559 32.500 -0.007 0.000 0.841 135 K HN 0.153 nan 8.250 nan 0.000 0.523 136 Y N -0.383 119.960 120.300 0.072 0.000 2.409 136 Y HA 0.129 4.679 4.550 -0.000 0.000 0.339 136 Y C 1.640 177.508 175.900 -0.053 0.000 1.033 136 Y CA -1.146 56.948 58.100 -0.009 0.000 1.094 136 Y CB 1.629 40.049 38.460 -0.067 0.000 1.210 136 Y HN -0.049 nan 8.280 nan 0.000 0.456 137 S N 0.301 116.032 115.700 0.051 0.000 2.380 137 S HA -0.363 4.107 4.470 -0.000 0.000 0.229 137 S C 1.746 176.342 174.600 -0.007 0.000 1.043 137 S CA 2.224 60.435 58.200 0.018 0.000 1.038 137 S CB -0.677 62.529 63.200 0.011 0.000 0.872 137 S HN 0.911 nan 8.310 nan 0.000 0.456 138 H N 0.426 119.372 119.070 -0.208 0.000 2.489 138 H HA 0.043 4.599 4.556 -0.000 0.000 0.295 138 H C 1.059 176.172 175.328 -0.357 0.000 1.082 138 H CA 1.840 57.649 56.048 -0.398 0.000 1.295 138 H CB -0.155 29.187 29.762 -0.700 0.000 1.380 138 H HN 0.739 nan 8.280 nan 0.000 0.548 139 Y N -2.229 118.049 120.300 -0.037 0.000 3.031 139 Y HA 0.128 4.678 4.550 -0.000 0.000 0.193 139 Y C 2.189 178.066 175.900 -0.038 0.000 0.940 139 Y CA -0.074 57.969 58.100 -0.095 0.000 1.653 139 Y CB 0.018 38.455 38.460 -0.039 0.000 1.333 139 Y HN 0.046 nan 8.280 nan 0.000 0.451 140 S N 0.300 116.124 115.700 0.205 0.000 4.159 140 S HA -0.336 4.134 4.470 -0.000 0.000 0.538 140 S C 0.881 175.525 174.600 0.073 0.000 1.851 140 S CA 1.510 59.775 58.200 0.107 0.000 4.234 140 S CB -1.890 61.343 63.200 0.054 0.000 0.389 140 S HN 0.597 nan 8.310 nan 0.000 0.454 141 S N 3.117 118.844 115.700 0.045 0.000 4.051 141 S HA 0.592 5.062 4.470 -0.000 0.000 0.215 141 S C -0.238 174.378 174.600 0.026 0.000 1.289 141 S CA -0.058 58.159 58.200 0.027 0.000 0.907 141 S CB -0.823 62.385 63.200 0.013 0.000 1.603 141 S HN 0.453 nan 8.310 nan 0.000 0.453 142 M N 2.593 122.211 119.600 0.030 0.000 2.265 142 M HA 0.263 4.743 4.480 -0.000 0.000 0.251 142 M C -0.009 176.297 176.300 0.010 0.000 1.005 142 M CA -0.184 55.123 55.300 0.012 0.000 0.998 142 M CB 1.688 34.277 32.600 -0.018 0.000 2.070 142 M HN 0.487 nan 8.290 nan 0.000 0.476 143 N N 0.381 119.086 118.700 0.008 0.000 2.416 143 N HA 0.014 4.754 4.740 -0.000 0.000 0.177 143 N C 0.205 175.709 175.510 -0.010 0.000 1.036 143 N CA 0.116 53.169 53.050 0.004 0.000 0.901 143 N CB 0.581 39.070 38.487 0.002 0.000 0.976 143 N HN 0.453 nan 8.380 nan 0.000 0.444 144 S N 0.199 115.892 115.700 -0.011 0.000 2.548 144 S HA 0.460 4.930 4.470 -0.000 0.000 0.278 144 S C -1.879 172.726 174.600 0.009 0.000 1.150 144 S CA -0.698 57.487 58.200 -0.024 0.000 0.907 144 S CB 0.949 64.133 63.200 -0.026 0.000 1.108 144 S HN 0.046 nan 8.310 nan 0.000 0.459 145 I N 4.236 124.775 120.570 -0.051 0.000 2.583 145 I HA 0.250 4.420 4.170 -0.000 0.000 0.276 145 I C -0.483 175.606 176.117 -0.048 0.000 1.089 145 I CA -0.356 60.906 61.300 -0.063 0.000 1.103 145 I CB 1.800 39.556 38.000 -0.407 0.000 1.209 145 I HN 0.534 nan 8.210 nan 0.000 0.484 146 T N 4.248 118.835 114.554 0.056 0.000 2.799 146 T HA 0.743 5.093 4.350 -0.000 0.000 0.286 146 T C 0.122 174.761 174.700 -0.102 0.000 0.973 146 T CA -0.498 61.548 62.100 -0.089 0.000 1.035 146 T CB 1.883 70.654 68.868 -0.162 0.000 0.932 146 T HN 0.585 nan 8.240 nan 0.000 0.469 147 A N 2.365 125.091 122.820 -0.157 0.000 2.423 147 A HA 0.736 5.056 4.320 -0.000 0.000 0.304 147 A C -1.286 176.157 177.584 -0.236 0.000 1.104 147 A CA -1.134 50.795 52.037 -0.179 0.000 0.757 147 A CB 0.953 19.939 19.000 -0.022 0.000 1.313 147 A HN 0.897 nan 8.150 nan 0.000 0.423 148 W N 0.689 122.030 121.300 0.069 0.000 2.216 148 W HA 0.381 5.041 4.660 -0.000 0.000 0.326 148 W C 0.405 176.954 176.519 0.049 0.000 1.319 148 W CA -0.402 56.979 57.345 0.059 0.000 1.213 148 W CB 0.641 30.084 29.460 -0.028 0.000 1.171 148 W HN 0.329 nan 8.180 nan 0.000 0.557 149 I N 3.593 124.406 120.570 0.404 0.000 3.877 149 I HA 0.073 4.243 4.170 -0.000 0.000 0.332 149 I C 0.213 176.482 176.117 0.255 0.000 1.525 149 I CA -0.806 60.640 61.300 0.243 0.000 1.146 149 I CB -1.345 36.762 38.000 0.177 0.000 1.137 149 I HN 0.517 nan 8.210 nan 0.000 0.424 150 K N 2.688 123.301 120.400 0.356 0.000 6.419 150 K HA -0.213 4.107 4.320 -0.000 0.000 0.697 150 K C 0.023 176.822 176.600 0.332 0.000 2.234 150 K CA 0.514 57.060 56.287 0.433 0.000 1.630 150 K CB 0.289 32.896 32.500 0.179 0.000 1.843 150 K HN 0.474 nan 8.250 nan 0.000 0.295 151 Q N 1.230 121.192 119.800 0.271 0.000 2.870 151 Q HA 0.188 4.528 4.340 -0.000 0.000 0.193 151 Q C 0.698 176.715 176.000 0.028 0.000 1.148 151 Q CA 0.420 56.233 55.803 0.016 0.000 1.212 151 Q CB 0.475 29.073 28.738 -0.234 0.000 1.290 151 Q HN 0.709 nan 8.270 nan 0.000 0.686 152 T N -2.195 112.352 114.554 -0.012 0.000 2.716 152 T HA 0.173 4.523 4.350 -0.000 0.000 0.286 152 T C 0.942 175.628 174.700 -0.024 0.000 1.052 152 T CA -0.003 62.095 62.100 -0.005 0.000 1.024 152 T CB 0.993 69.863 68.868 0.003 0.000 1.349 152 T HN 0.711 nan 8.240 nan 0.000 0.525 153 S N 0.905 116.595 115.700 -0.017 0.000 2.372 153 S HA -0.155 4.315 4.470 -0.000 0.000 0.227 153 S C 2.221 176.804 174.600 -0.028 0.000 1.044 153 S CA 2.287 60.474 58.200 -0.021 0.000 1.050 153 S CB -1.205 61.987 63.200 -0.014 0.000 0.901 153 S HN 0.733 nan 8.310 nan 0.000 0.447 154 S N 2.121 117.808 115.700 -0.022 0.000 2.355 154 S HA -0.176 4.294 4.470 -0.000 0.000 0.210 154 S C 1.815 176.395 174.600 -0.034 0.000 1.035 154 S CA 1.461 59.647 58.200 -0.023 0.000 1.011 154 S CB -0.977 62.215 63.200 -0.013 0.000 1.000 154 S HN 0.590 nan 8.310 nan 0.000 0.423 155 E N 0.808 120.989 120.200 -0.031 0.000 2.279 155 E HA -0.250 4.100 4.350 -0.000 0.000 0.205 155 E C 2.291 178.838 176.600 -0.087 0.000 1.028 155 E CA 1.508 57.881 56.400 -0.044 0.000 0.830 155 E CB -0.220 29.462 29.700 -0.030 0.000 0.736 155 E HN 0.426 nan 8.360 nan 0.000 0.478 156 Q N 0.969 120.713 119.800 -0.093 0.000 2.030 156 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 156 Q C 1.966 177.906 176.000 -0.099 0.000 0.986 156 Q CA 1.672 57.402 55.803 -0.122 0.000 0.843 156 Q CB -0.052 28.631 28.738 -0.091 0.000 0.904 156 Q HN 0.322 nan 8.270 nan 0.000 0.420 157 R N -0.213 120.247 120.500 -0.067 0.000 2.148 157 R HA -0.129 4.211 4.340 -0.000 0.000 0.230 157 R C 2.384 178.650 176.300 -0.056 0.000 1.120 157 R CA 1.864 57.932 56.100 -0.053 0.000 0.902 157 R CB -0.907 29.370 30.300 -0.038 0.000 0.839 157 R HN 0.145 nan 8.270 nan 0.000 0.431 158 S N -0.153 115.518 115.700 -0.049 0.000 2.512 158 S HA -0.079 4.391 4.470 -0.000 0.000 0.253 158 S C 1.248 175.814 174.600 -0.057 0.000 0.984 158 S CA 0.982 59.156 58.200 -0.043 0.000 0.962 158 S CB -0.435 62.746 63.200 -0.031 0.000 0.747 158 S HN 0.756 nan 8.310 nan 0.000 0.525 159 G N 0.809 109.559 108.800 -0.083 0.000 2.249 159 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.273 159 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.273 159 G C 0.028 174.865 174.900 -0.107 0.000 1.036 159 G CA 0.430 45.465 45.100 -0.109 0.000 0.824 159 G HN 1.351 nan 8.290 nan 0.000 0.504 160 V N -4.258 115.599 119.914 -0.095 0.000 3.048 160 V HA 0.947 5.067 4.120 -0.000 0.000 0.303 160 V C -0.316 175.762 176.094 -0.027 0.000 1.214 160 V CA -0.094 62.181 62.300 -0.041 0.000 0.984 160 V CB 1.749 33.576 31.823 0.006 0.000 1.054 160 V HN 1.258 nan 8.190 nan 0.000 0.430 161 S N 1.616 117.357 115.700 0.068 0.000 2.632 161 S HA 0.860 5.330 4.470 -0.000 0.000 0.289 161 S C -0.085 174.646 174.600 0.218 0.000 1.115 161 S CA 0.129 58.406 58.200 0.129 0.000 0.889 161 S CB 2.073 65.375 63.200 0.169 0.000 1.116 161 S HN 2.031 nan 8.310 nan 0.000 0.486 162 S N 1.370 117.175 115.700 0.174 0.000 2.652 162 S HA 0.802 5.272 4.470 -0.000 0.000 0.270 162 S C 0.140 174.841 174.600 0.168 0.000 1.243 162 S CA -0.195 58.090 58.200 0.141 0.000 0.999 162 S CB 1.093 64.349 63.200 0.092 0.000 0.973 162 S HN 1.079 nan 8.310 nan 0.000 0.544 163 T N -1.790 112.824 114.554 0.100 0.000 2.696 163 T HA 0.673 5.023 4.350 -0.000 0.000 0.291 163 T C -1.628 173.148 174.700 0.126 0.000 1.095 163 T CA -0.661 61.479 62.100 0.067 0.000 1.026 163 T CB 1.056 69.851 68.868 -0.120 0.000 1.390 163 T HN 0.769 nan 8.240 nan 0.000 0.513 164 Y N 0.428 120.680 120.300 -0.080 0.000 2.588 164 Y HA 0.665 5.215 4.550 -0.000 0.000 0.343 164 Y C -1.194 174.644 175.900 -0.103 0.000 1.065 164 Y CA -1.288 56.765 58.100 -0.079 0.000 1.038 164 Y CB 2.200 40.629 38.460 -0.052 0.000 1.297 164 Y HN 0.944 nan 8.280 nan 0.000 0.467 165 N N 3.753 122.146 118.700 -0.511 0.000 2.284 165 N HA 0.324 5.064 4.740 -0.000 0.000 0.300 165 N C -0.203 174.981 175.510 -0.544 0.000 1.047 165 N CA -0.261 52.551 53.050 -0.397 0.000 0.821 165 N CB 1.776 40.069 38.487 -0.323 0.000 1.337 165 N HN 0.860 nan 8.380 nan 0.000 0.482 166 L N 2.781 123.854 121.223 -0.249 0.000 2.049 166 L HA 0.130 4.470 4.340 -0.000 0.000 0.203 166 L C 2.020 178.869 176.870 -0.034 0.000 1.074 166 L CA 0.831 55.611 54.840 -0.100 0.000 0.749 166 L CB -0.191 41.828 42.059 -0.065 0.000 0.907 166 L HN 0.578 nan 8.230 nan 0.000 0.439 167 I N 0.053 120.581 120.570 -0.070 0.000 2.850 167 I HA -0.190 3.980 4.170 -0.000 0.000 0.266 167 I C 1.818 177.929 176.117 -0.010 0.000 1.257 167 I CA 1.622 62.929 61.300 0.012 0.000 1.465 167 I CB -0.521 37.461 38.000 -0.030 0.000 1.091 167 I HN 0.533 nan 8.210 nan 0.000 0.467 168 T N -4.957 109.490 114.554 -0.179 0.000 3.073 168 T HA 0.244 4.594 4.350 -0.000 0.000 0.264 168 T C 0.727 175.142 174.700 -0.474 0.000 0.893 168 T CA -0.100 61.858 62.100 -0.237 0.000 0.863 168 T CB 0.861 69.626 68.868 -0.172 0.000 1.247 168 T HN 0.298 nan 8.240 nan 0.000 0.546 169 Q N 1.514 120.823 119.800 -0.819 0.000 1.468 169 Q HA -0.316 4.024 4.340 -0.000 0.000 0.295 169 Q C -0.104 175.439 176.000 -0.761 0.000 0.867 169 Q CA 1.073 56.086 55.803 -1.317 0.000 0.935 169 Q CB -1.779 26.518 28.738 -0.734 0.000 2.734 169 Q HN 0.745 nan 8.270 nan 0.000 0.541 170 N N 1.746 120.244 118.700 -0.337 0.000 2.681 170 N HA -0.120 4.620 4.740 -0.000 0.000 0.259 170 N C -2.738 172.732 175.510 -0.066 0.000 1.066 170 N CA 0.170 53.126 53.050 -0.157 0.000 0.717 170 N CB -0.199 38.188 38.487 -0.166 0.000 0.885 170 N HN 0.092 nan 8.380 nan 0.000 0.547 171 P HA 0.047 nan 4.420 nan 0.000 0.263 171 P C -0.390 176.953 177.300 0.072 0.000 1.247 171 P CA 0.439 63.645 63.100 0.177 0.000 0.876 171 P CB 0.306 32.126 31.700 0.200 0.000 0.928 172 L N 6.950 128.199 121.223 0.044 0.000 2.260 172 L HA 0.369 4.709 4.340 -0.000 0.000 0.289 172 L C -2.076 174.819 176.870 0.041 0.000 1.057 172 L CA -2.179 52.675 54.840 0.023 0.000 0.811 172 L CB 1.101 43.156 42.059 -0.007 0.000 1.184 172 L HN 0.127 nan 8.230 nan 0.000 0.429 173 P HA 0.173 nan 4.420 nan 0.000 0.277 173 P C -0.014 177.313 177.300 0.046 0.000 1.240 173 P CA -0.158 62.969 63.100 0.044 0.000 0.798 173 P CB 0.963 32.682 31.700 0.032 0.000 0.979 174 G N 0.700 109.531 108.800 0.052 0.000 2.261 174 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.220 174 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.220 174 G C -0.451 174.486 174.900 0.062 0.000 0.572 174 G CA -0.267 44.862 45.100 0.049 0.000 1.011 174 G HN 0.422 nan 8.290 nan 0.000 0.328 175 V N 4.312 124.288 119.914 0.104 0.000 2.709 175 V HA 0.346 4.466 4.120 -0.000 0.000 0.308 175 V C 0.634 176.829 176.094 0.169 0.000 1.062 175 V CA -1.462 60.917 62.300 0.131 0.000 0.901 175 V CB 1.967 33.882 31.823 0.153 0.000 1.003 175 V HN 0.846 nan 8.190 nan 0.000 0.425 176 N N 3.023 121.797 118.700 0.123 0.000 2.256 176 N HA -0.084 4.656 4.740 -0.000 0.000 0.277 176 N C 0.815 176.421 175.510 0.160 0.000 1.362 176 N CA 0.326 53.430 53.050 0.091 0.000 0.861 176 N CB 1.236 39.756 38.487 0.055 0.000 1.136 176 N HN 0.759 nan 8.380 nan 0.000 0.492 177 V N 1.432 121.371 119.914 0.041 0.000 3.366 177 V HA 0.112 4.232 4.120 -0.000 0.000 0.325 177 V C 0.743 176.786 176.094 -0.085 0.000 1.168 177 V CA 0.413 62.674 62.300 -0.065 0.000 1.348 177 V CB -1.047 30.643 31.823 -0.222 0.000 1.069 177 V HN 0.680 nan 8.190 nan 0.000 0.416 178 N N -0.474 118.215 118.700 -0.018 0.000 2.093 178 N HA 0.009 4.749 4.740 -0.000 0.000 0.226 178 N C 0.254 175.641 175.510 -0.205 0.000 1.388 178 N CA 0.402 53.226 53.050 -0.376 0.000 0.752 178 N CB 1.123 39.280 38.487 -0.551 0.000 1.240 178 N HN 0.607 nan 8.380 nan 0.000 0.529 179 T N 2.152 116.859 114.554 0.255 0.000 2.869 179 T HA 0.353 4.703 4.350 -0.000 0.000 0.295 179 T C -2.435 172.530 174.700 0.442 0.000 0.987 179 T CA -0.990 61.275 62.100 0.276 0.000 1.109 179 T CB 1.155 70.156 68.868 0.221 0.000 0.932 179 T HN 0.036 nan 8.240 nan 0.000 0.518 180 P HA 0.274 nan 4.420 nan 0.000 0.276 180 P C -0.723 176.606 177.300 0.048 0.000 1.261 180 P CA -0.353 62.879 63.100 0.221 0.000 0.800 180 P CB 0.309 32.107 31.700 0.162 0.000 1.066 181 N N -2.219 116.429 118.700 -0.086 0.000 2.929 181 N HA -0.055 4.685 4.740 -0.000 0.000 0.246 181 N C -1.245 174.087 175.510 -0.297 0.000 1.111 181 N CA -0.223 52.697 53.050 -0.217 0.000 0.679 181 N CB -1.327 37.081 38.487 -0.132 0.000 1.008 181 N HN 0.164 nan 8.380 nan 0.000 0.559 182 V N 1.525 121.242 119.914 -0.329 0.000 2.653 182 V HA 0.337 4.457 4.120 -0.000 0.000 0.298 182 V C -0.469 175.483 176.094 -0.237 0.000 1.097 182 V CA -0.847 61.214 62.300 -0.398 0.000 0.908 182 V CB 0.897 32.281 31.823 -0.732 0.000 1.024 182 V HN 0.144 nan 8.190 nan 0.000 0.435 183 Y N 1.824 122.032 120.300 -0.154 0.000 2.316 183 Y HA 0.683 5.233 4.550 -0.000 0.000 0.324 183 Y C 0.847 176.778 175.900 0.051 0.000 1.267 183 Y CA -0.962 57.116 58.100 -0.036 0.000 1.311 183 Y CB 0.905 39.322 38.460 -0.072 0.000 1.267 183 Y HN 0.694 nan 8.280 nan 0.000 0.516 184 A N 2.125 125.116 122.820 0.285 0.000 2.923 184 A HA 0.479 4.799 4.320 -0.000 0.000 0.306 184 A C -0.660 177.000 177.584 0.127 0.000 1.542 184 A CA -0.563 51.614 52.037 0.233 0.000 1.225 184 A CB -1.226 17.863 19.000 0.148 0.000 1.147 184 A HN 0.561 nan 8.150 nan 0.000 0.542 185 V N 2.242 122.218 119.914 0.103 0.000 2.479 185 V HA 0.031 4.151 4.120 -0.000 0.000 0.281 185 V C 0.424 176.541 176.094 0.038 0.000 1.031 185 V CA -0.351 61.978 62.300 0.048 0.000 1.038 185 V CB 0.052 31.891 31.823 0.026 0.000 0.981 185 V HN 0.841 nan 8.190 nan 0.000 0.478 186 c N 5.347 123.964 118.600 0.029 0.000 2.388 186 c HA 0.472 5.042 4.570 -0.000 0.000 0.362 186 c C 0.566 174.660 174.090 0.007 0.000 1.266 186 c CA -0.904 55.432 56.329 0.012 0.000 2.028 186 c CB 0.654 43.172 42.510 0.014 0.000 2.440 186 c HN 0.631 nan 8.230 nan 0.000 0.547 187 V N 5.170 125.072 119.914 -0.021 0.000 2.247 187 V HA 0.199 4.319 4.120 -0.000 0.000 0.262 187 V C 0.596 176.677 176.094 -0.022 0.000 1.096 187 V CA 0.017 62.295 62.300 -0.038 0.000 0.895 187 V CB -0.344 31.384 31.823 -0.158 0.000 1.141 187 V HN 0.948 nan 8.190 nan 0.000 0.478 188 E N 0.000 120.206 120.200 0.011 0.000 2.725 188 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 188 E CA 0.000 56.398 56.400 -0.002 0.000 0.976 188 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440