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 2hvv_1_B DATA FIRST_RESID 5 DATA SEQUENCE LSWQDYFMAN AELISKRSTC NRAYVGAVLV KNNRIIATGY NGGVADTDNc DATA SEQUENCE DDVGHEMEDG HcIRTVHAEM NALIQCAKEG ISANNTEIYV THFPCINCTK DATA SEQUENCE ALLQAGVKKI TYNTAYRIHP FAIELMTQKE VEYVQHDVPR VKL 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.711 176.870 -0.265 0.000 1.165 5 L CA 0.000 54.736 54.840 -0.174 0.000 0.813 5 L CB 0.000 41.948 42.059 -0.185 0.000 0.961 6 S N 2.193 117.789 115.700 -0.174 0.000 2.614 6 S HA 0.315 4.778 4.470 -0.011 0.000 0.265 6 S C 0.949 175.427 174.600 -0.204 0.000 1.303 6 S CA 0.080 58.168 58.200 -0.187 0.000 1.000 6 S CB 0.528 63.716 63.200 -0.020 0.000 0.935 6 S HN 0.704 nan 8.310 nan 0.000 0.551 7 W N 0.708 121.926 121.300 -0.138 0.000 2.358 7 W HA -0.079 4.580 4.660 -0.001 0.000 0.303 7 W C 2.839 179.162 176.519 -0.327 0.000 1.208 7 W CA 0.836 57.965 57.345 -0.360 0.000 1.274 7 W CB -0.352 29.025 29.460 -0.138 0.000 1.138 7 W HN 0.754 nan 8.180 nan 0.000 0.515 8 Q N 0.167 120.091 119.800 0.207 0.000 2.112 8 Q HA -0.219 4.115 4.340 -0.011 0.000 0.206 8 Q C 1.613 177.752 176.000 0.232 0.000 0.987 8 Q CA 1.694 57.611 55.803 0.190 0.000 0.858 8 Q CB -0.448 28.230 28.738 -0.100 0.000 0.905 8 Q HN 0.385 nan 8.270 nan 0.000 0.420 9 D N -0.109 120.424 120.400 0.221 0.000 2.103 9 D HA -0.152 4.482 4.640 -0.011 0.000 0.199 9 D C 1.776 178.063 176.300 -0.021 0.000 0.978 9 D CA 0.886 54.959 54.000 0.121 0.000 0.829 9 D CB -0.447 40.389 40.800 0.060 0.000 0.981 9 D HN 0.221 nan 8.370 nan 0.000 0.464 10 Y N 1.004 121.166 120.300 -0.230 0.000 2.193 10 Y HA -0.253 4.289 4.550 -0.013 0.000 0.285 10 Y C 2.019 177.782 175.900 -0.228 0.000 1.166 10 Y CA 1.400 59.326 58.100 -0.291 0.000 1.181 10 Y CB -0.679 37.507 38.460 -0.457 0.000 0.976 10 Y HN -0.082 nan 8.280 nan 0.000 0.520 11 F N -1.720 118.042 119.950 -0.313 0.000 2.149 11 F HA -0.159 4.362 4.527 -0.009 0.000 0.294 11 F C 2.398 177.931 175.800 -0.445 0.000 1.095 11 F CA 0.752 58.393 58.000 -0.598 0.000 1.276 11 F CB -0.429 37.840 39.000 -1.218 0.000 1.023 11 F HN 0.077 nan 8.300 nan 0.000 0.480 12 M N 0.683 120.205 119.600 -0.131 0.000 2.374 12 M HA -0.059 4.414 4.480 -0.011 0.000 0.264 12 M C 1.991 178.291 176.300 0.001 0.000 1.067 12 M CA 1.284 56.627 55.300 0.072 0.000 1.103 12 M CB -0.521 32.186 32.600 0.179 0.000 1.402 12 M HN 0.098 nan 8.290 nan 0.000 0.444 13 A N -0.631 122.148 122.820 -0.069 0.000 1.930 13 A HA -0.091 4.223 4.320 -0.011 0.000 0.215 13 A C 1.946 179.484 177.584 -0.077 0.000 1.176 13 A CA 1.794 53.788 52.037 -0.071 0.000 0.632 13 A CB -0.848 18.105 19.000 -0.078 0.000 0.819 13 A HN 0.580 nan 8.150 nan 0.000 0.445 14 N N 0.199 118.810 118.700 -0.148 0.000 2.223 14 N HA -0.039 4.694 4.740 -0.011 0.000 0.185 14 N C 1.790 177.297 175.510 -0.005 0.000 1.016 14 N CA 1.296 54.278 53.050 -0.113 0.000 0.863 14 N CB -0.233 38.138 38.487 -0.193 0.000 0.983 14 N HN 0.476 nan 8.380 nan 0.000 0.429 15 A N 0.723 123.562 122.820 0.033 0.000 1.858 15 A HA -0.176 4.138 4.320 -0.011 0.000 0.216 15 A C 2.107 179.745 177.584 0.089 0.000 1.190 15 A CA 1.667 53.758 52.037 0.091 0.000 0.617 15 A CB -0.683 18.400 19.000 0.138 0.000 0.827 15 A HN 0.310 nan 8.150 nan 0.000 0.443 16 E N 0.129 120.366 120.200 0.061 0.000 2.118 16 E HA -0.151 4.192 4.350 -0.011 0.000 0.195 16 E C 1.810 178.441 176.600 0.051 0.000 0.992 16 E CA 1.253 57.686 56.400 0.055 0.000 0.804 16 E CB -0.357 29.355 29.700 0.020 0.000 0.741 16 E HN 0.599 nan 8.360 nan 0.000 0.458 17 L N -0.048 121.195 121.223 0.032 0.000 2.005 17 L HA -0.136 4.197 4.340 -0.011 0.000 0.207 17 L C 2.297 179.191 176.870 0.040 0.000 1.072 17 L CA 0.770 55.626 54.840 0.026 0.000 0.744 17 L CB -0.401 41.664 42.059 0.011 0.000 0.895 17 L HN 0.264 nan 8.230 nan 0.000 0.433 18 I N 0.162 120.772 120.570 0.066 0.000 2.361 18 I HA -0.246 3.918 4.170 -0.011 0.000 0.251 18 I C 2.800 178.982 176.117 0.107 0.000 1.133 18 I CA 1.741 63.104 61.300 0.106 0.000 1.413 18 I CB -1.110 36.993 38.000 0.171 0.000 1.073 18 I HN 0.373 nan 8.210 nan 0.000 0.424 19 S N 0.692 116.472 115.700 0.134 0.000 2.442 19 S HA -0.156 4.307 4.470 -0.011 0.000 0.236 19 S C 1.749 176.448 174.600 0.165 0.000 1.007 19 S CA 0.704 59.008 58.200 0.172 0.000 0.965 19 S CB -0.415 62.909 63.200 0.206 0.000 0.773 19 S HN 0.466 nan 8.310 nan 0.000 0.504 20 K N 0.891 121.355 120.400 0.108 0.000 2.365 20 K HA 0.117 4.430 4.320 -0.011 0.000 0.199 20 K C 1.903 178.514 176.600 0.020 0.000 1.045 20 K CA 0.468 56.837 56.287 0.135 0.000 0.962 20 K CB -0.076 32.454 32.500 0.049 0.000 0.759 20 K HN 0.392 nan 8.250 nan 0.000 0.469 21 R N 0.932 121.290 120.500 -0.236 0.000 2.313 21 R HA 0.095 4.428 4.340 -0.011 0.000 0.199 21 R C 0.222 176.014 176.300 -0.847 0.000 0.958 21 R CA 0.060 55.788 56.100 -0.621 0.000 1.047 21 R CB 0.036 29.714 30.300 -1.036 0.000 0.955 21 R HN -0.026 nan 8.270 nan 0.000 0.481 22 S N 1.141 116.577 115.700 -0.440 0.000 2.593 22 S HA -0.072 4.392 4.470 -0.011 0.000 0.300 22 S C 1.011 175.445 174.600 -0.277 0.000 1.267 22 S CA 0.479 58.518 58.200 -0.268 0.000 1.065 22 S CB 1.055 63.996 63.200 -0.432 0.000 0.807 22 S HN 0.154 nan 8.310 nan 0.000 0.499 23 T N 1.977 116.489 114.554 -0.071 0.000 3.244 23 T HA 0.218 4.562 4.350 -0.011 0.000 0.254 23 T C -0.062 174.615 174.700 -0.039 0.000 1.024 23 T CA -0.237 61.844 62.100 -0.032 0.000 0.920 23 T CB -0.764 68.152 68.868 0.080 0.000 1.042 23 T HN 0.736 nan 8.240 nan 0.000 0.572 24 C N 2.521 121.736 119.300 -0.143 0.000 2.892 24 C HA 0.430 4.884 4.460 -0.011 0.000 0.360 24 C C 1.393 176.262 174.990 -0.201 0.000 1.054 24 C CA -0.919 58.056 59.018 -0.072 0.000 1.326 24 C CB -0.627 27.086 27.740 -0.045 0.000 1.806 24 C HN 0.615 nan 8.230 nan 0.000 0.490 25 N N 3.776 122.460 118.700 -0.027 0.000 2.184 25 N HA -0.216 4.518 4.740 -0.011 0.000 0.190 25 N C 1.435 177.033 175.510 0.147 0.000 1.011 25 N CA 1.574 54.706 53.050 0.138 0.000 0.867 25 N CB -0.197 38.468 38.487 0.296 0.000 0.993 25 N HN 0.736 nan 8.380 nan 0.000 0.433 26 R N 0.364 120.886 120.500 0.036 0.000 2.226 26 R HA 0.023 4.356 4.340 -0.011 0.000 0.246 26 R C -0.050 176.255 176.300 0.008 0.000 1.161 26 R CA 1.245 57.331 56.100 -0.024 0.000 0.997 26 R CB -0.752 29.416 30.300 -0.221 0.000 0.870 26 R HN 0.525 nan 8.270 nan 0.000 0.465 27 A N -0.187 122.604 122.820 -0.047 0.000 2.518 27 A HA 0.440 4.754 4.320 -0.011 0.000 0.295 27 A C -1.764 175.742 177.584 -0.130 0.000 1.052 27 A CA -0.698 51.320 52.037 -0.031 0.000 0.824 27 A CB 0.672 19.605 19.000 -0.112 0.000 1.325 27 A HN 0.118 nan 8.150 nan 0.000 0.394 28 Y N 1.511 121.812 120.300 0.002 0.000 2.417 28 Y HA 0.548 5.091 4.550 -0.011 0.000 0.336 28 Y C 0.284 176.225 175.900 0.067 0.000 0.961 28 Y CA -0.506 57.617 58.100 0.039 0.000 1.215 28 Y CB 1.858 40.353 38.460 0.059 0.000 1.120 28 Y HN 0.748 nan 8.280 nan 0.000 0.499 29 V N 2.794 122.782 119.914 0.122 0.000 2.808 29 V HA 0.987 5.100 4.120 -0.011 0.000 0.308 29 V C -0.641 175.556 176.094 0.172 0.000 1.099 29 V CA -0.331 62.055 62.300 0.142 0.000 0.920 29 V CB 1.938 33.703 31.823 -0.096 0.000 1.014 29 V HN 0.749 nan 8.190 nan 0.000 0.425 30 G N 3.738 112.660 108.800 0.203 0.000 2.533 30 G HA2 0.962 4.915 3.960 -0.011 0.000 0.304 30 G HA3 0.962 4.915 3.960 -0.011 0.000 0.304 30 G C -0.966 174.023 174.900 0.149 0.000 1.263 30 G CA -0.315 44.896 45.100 0.185 0.000 0.964 30 G HN 1.672 nan 8.290 nan 0.000 0.479 31 A N -0.008 122.883 122.820 0.118 0.000 2.486 31 A HA 0.789 5.102 4.320 -0.011 0.000 0.300 31 A C -1.338 176.292 177.584 0.077 0.000 1.048 31 A CA -0.533 51.558 52.037 0.089 0.000 0.696 31 A CB 2.076 21.103 19.000 0.045 0.000 1.278 31 A HN 1.269 nan 8.150 nan 0.000 0.405 32 V N 2.487 122.454 119.914 0.089 0.000 2.638 32 V HA 0.420 4.533 4.120 -0.011 0.000 0.306 32 V C -0.561 175.548 176.094 0.025 0.000 1.052 32 V CA -0.341 61.997 62.300 0.064 0.000 0.885 32 V CB 1.713 33.586 31.823 0.083 0.000 0.999 32 V HN 0.787 nan 8.190 nan 0.000 0.424 33 L N 5.221 126.430 121.223 -0.024 0.000 2.255 33 L HA 0.570 4.903 4.340 -0.011 0.000 0.289 33 L C -0.598 176.201 176.870 -0.118 0.000 1.046 33 L CA -0.417 54.383 54.840 -0.066 0.000 0.816 33 L CB 1.573 43.598 42.059 -0.057 0.000 1.197 33 L HN 0.421 nan 8.230 nan 0.000 0.427 34 V N 3.998 123.799 119.914 -0.188 0.000 2.547 34 V HA 0.477 4.591 4.120 -0.011 0.000 0.299 34 V C -0.239 175.737 176.094 -0.196 0.000 1.040 34 V CA -0.778 61.344 62.300 -0.296 0.000 0.913 34 V CB 2.027 33.455 31.823 -0.660 0.000 0.992 34 V HN 0.616 nan 8.190 nan 0.000 0.449 35 K N 3.264 123.567 120.400 -0.163 0.000 2.601 35 K HA 0.397 4.711 4.320 -0.011 0.000 0.249 35 K C -0.424 176.108 176.600 -0.113 0.000 0.966 35 K CA -0.520 55.699 56.287 -0.115 0.000 0.827 35 K CB 0.735 33.187 32.500 -0.080 0.000 1.178 35 K HN 0.696 nan 8.250 nan 0.000 0.437 36 N N 3.631 122.263 118.700 -0.114 0.000 2.756 36 N HA -0.225 4.508 4.740 -0.011 0.000 0.248 36 N C -0.962 174.429 175.510 -0.199 0.000 1.062 36 N CA 1.335 54.311 53.050 -0.124 0.000 0.696 36 N CB -1.765 36.668 38.487 -0.089 0.000 0.946 36 N HN 1.090 nan 8.380 nan 0.000 0.548 37 N N -1.548 117.013 118.700 -0.230 0.000 2.681 37 N HA -0.289 4.445 4.740 -0.011 0.000 0.250 37 N C -0.094 175.344 175.510 -0.119 0.000 1.133 37 N CA 0.991 53.874 53.050 -0.279 0.000 0.732 37 N CB -0.405 37.474 38.487 -1.013 0.000 1.107 37 N HN 0.536 nan 8.380 nan 0.000 0.559 38 R N 1.339 121.782 120.500 -0.096 0.000 2.360 38 R HA 0.405 4.738 4.340 -0.011 0.000 0.318 38 R C -0.239 176.069 176.300 0.015 0.000 0.950 38 R CA -0.561 55.545 56.100 0.011 0.000 0.837 38 R CB 0.757 31.045 30.300 -0.020 0.000 1.165 38 R HN 0.099 nan 8.270 nan 0.000 0.458 39 I N 6.976 127.629 120.570 0.139 0.000 2.741 39 I HA -0.104 4.059 4.170 -0.011 0.000 0.288 39 I C 1.547 177.687 176.117 0.038 0.000 1.192 39 I CA 0.608 61.955 61.300 0.078 0.000 1.426 39 I CB 0.699 38.804 38.000 0.175 0.000 1.367 39 I HN 0.732 nan 8.210 nan 0.000 0.563 40 I N 3.366 123.933 120.570 -0.005 0.000 4.244 40 I HA 0.569 4.732 4.170 -0.011 0.000 0.318 40 I C 0.627 176.743 176.117 -0.002 0.000 1.282 40 I CA -0.030 61.267 61.300 -0.005 0.000 1.276 40 I CB 0.533 38.517 38.000 -0.027 0.000 1.183 40 I HN 0.510 nan 8.210 nan 0.000 0.431 41 A N 1.102 123.919 122.820 -0.006 0.000 2.612 41 A HA 0.756 5.070 4.320 -0.011 0.000 0.293 41 A C -0.450 177.135 177.584 0.001 0.000 1.075 41 A CA 0.124 52.157 52.037 -0.005 0.000 0.680 41 A CB 1.118 20.105 19.000 -0.021 0.000 1.279 41 A HN 0.351 nan 8.150 nan 0.000 0.411 42 T N -1.755 112.801 114.554 0.004 0.000 2.841 42 T HA 0.936 5.279 4.350 -0.011 0.000 0.296 42 T C -0.138 174.552 174.700 -0.016 0.000 1.166 42 T CA -0.297 61.814 62.100 0.018 0.000 1.007 42 T CB 1.640 70.542 68.868 0.056 0.000 1.253 42 T HN 2.359 nan 8.240 nan 0.000 0.511 43 G N 0.063 108.861 108.800 -0.002 0.000 2.632 43 G HA2 0.636 4.590 3.960 -0.011 0.000 0.292 43 G HA3 0.636 4.590 3.960 -0.011 0.000 0.292 43 G C -1.825 173.077 174.900 0.002 0.000 1.465 43 G CA -0.908 44.133 45.100 -0.098 0.000 0.824 43 G HN 1.162 nan 8.290 nan 0.000 0.509 44 Y N -1.230 119.078 120.300 0.013 0.000 2.805 44 Y HA 0.646 5.190 4.550 -0.010 0.000 0.323 44 Y C -0.029 175.860 175.900 -0.019 0.000 1.279 44 Y CA -1.535 56.569 58.100 0.006 0.000 1.103 44 Y CB 1.320 39.787 38.460 0.012 0.000 1.324 44 Y HN 0.491 nan 8.280 nan 0.000 0.498 45 N N 0.494 119.344 118.700 0.250 0.000 2.402 45 N HA 0.462 5.195 4.740 -0.011 0.000 0.259 45 N C -0.698 174.911 175.510 0.165 0.000 1.167 45 N CA 0.151 53.255 53.050 0.089 0.000 0.949 45 N CB 0.076 38.538 38.487 -0.041 0.000 1.212 45 N HN 0.977 nan 8.380 nan 0.000 0.493 46 G N 1.118 109.959 108.800 0.069 0.000 2.677 46 G HA2 0.526 4.480 3.960 -0.011 0.000 0.291 46 G HA3 0.526 4.480 3.960 -0.011 0.000 0.291 46 G C -0.474 174.435 174.900 0.015 0.000 1.435 46 G CA -0.734 44.417 45.100 0.087 0.000 0.826 46 G HN 0.517 nan 8.290 nan 0.000 0.491 47 G N -1.237 107.582 108.800 0.032 0.000 2.525 47 G HA2 0.523 4.476 3.960 -0.011 0.000 0.287 47 G HA3 0.523 4.476 3.960 -0.011 0.000 0.287 47 G C 0.129 175.028 174.900 -0.002 0.000 1.350 47 G CA -0.422 44.688 45.100 0.016 0.000 1.039 47 G HN 0.950 nan 8.290 nan 0.000 0.513 48 V N 0.684 120.597 119.914 -0.002 0.000 2.788 48 V HA 0.325 4.438 4.120 -0.011 0.000 0.307 48 V C 1.260 177.353 176.094 -0.001 0.000 1.069 48 V CA 0.069 62.364 62.300 -0.009 0.000 1.173 48 V CB 0.471 32.291 31.823 -0.006 0.000 0.925 48 V HN 0.932 nan 8.190 nan 0.000 0.492 49 A N 3.552 126.368 122.820 -0.007 0.000 2.445 49 A HA 0.379 4.692 4.320 -0.011 0.000 0.242 49 A C 0.767 178.357 177.584 0.010 0.000 1.075 49 A CA -0.001 52.039 52.037 0.005 0.000 0.777 49 A CB -0.186 18.814 19.000 -0.001 0.000 1.013 49 A HN 1.077 nan 8.150 nan 0.000 0.493 50 D N 0.036 120.447 120.400 0.018 0.000 2.907 50 D HA -0.114 4.519 4.640 -0.011 0.000 0.226 50 D C -0.095 176.214 176.300 0.015 0.000 1.141 50 D CA 1.852 55.862 54.000 0.016 0.000 0.779 50 D CB -1.647 39.160 40.800 0.011 0.000 1.095 50 D HN 0.593 nan 8.370 nan 0.000 0.430 51 T N 0.085 114.650 114.554 0.018 0.000 2.896 51 T HA 0.310 4.653 4.350 -0.011 0.000 0.297 51 T C -0.171 174.543 174.700 0.023 0.000 1.108 51 T CA -0.813 61.298 62.100 0.018 0.000 1.004 51 T CB 2.482 71.359 68.868 0.015 0.000 1.159 51 T HN -0.195 nan 8.240 nan 0.000 0.499 52 D N 2.346 122.760 120.400 0.022 0.000 2.346 52 D HA 0.170 4.804 4.640 -0.011 0.000 0.236 52 D C 0.382 176.702 176.300 0.033 0.000 1.259 52 D CA 0.294 54.309 54.000 0.025 0.000 0.898 52 D CB 0.277 41.090 40.800 0.022 0.000 1.178 52 D HN 0.662 nan 8.370 nan 0.000 0.457 53 N N -1.263 117.459 118.700 0.036 0.000 2.287 53 N HA 0.179 4.913 4.740 -0.011 0.000 0.289 53 N C -0.072 175.471 175.510 0.054 0.000 1.066 53 N CA -0.747 52.332 53.050 0.048 0.000 0.841 53 N CB 1.046 39.564 38.487 0.051 0.000 1.599 53 N HN 0.225 nan 8.380 nan 0.000 0.476 54 c N 0.710 119.362 118.600 0.088 0.000 2.389 54 c HA -0.141 4.423 4.570 -0.011 0.000 0.294 54 c C 1.855 175.985 174.090 0.067 0.000 1.318 54 c CA 1.045 57.462 56.329 0.148 0.000 1.822 54 c CB -1.368 41.352 42.510 0.350 0.000 1.938 54 c HN 0.777 nan 8.230 nan 0.000 0.531 55 D N 0.422 120.850 120.400 0.047 0.000 2.110 55 D HA -0.059 4.574 4.640 -0.011 0.000 0.202 55 D C 1.881 178.184 176.300 0.005 0.000 0.975 55 D CA 1.207 55.222 54.000 0.024 0.000 0.839 55 D CB -0.285 40.530 40.800 0.026 0.000 0.996 55 D HN 0.401 nan 8.370 nan 0.000 0.464 56 D N -0.538 119.868 120.400 0.010 0.000 2.120 56 D HA -0.075 4.559 4.640 -0.011 0.000 0.202 56 D C 1.806 178.103 176.300 -0.006 0.000 0.972 56 D CA 0.911 54.913 54.000 0.004 0.000 0.837 56 D CB 0.149 40.956 40.800 0.011 0.000 0.989 56 D HN 0.232 nan 8.370 nan 0.000 0.469 57 V N -3.036 116.876 119.914 -0.004 0.000 3.376 57 V HA 0.600 4.714 4.120 -0.011 0.000 0.313 57 V C 0.775 176.852 176.094 -0.028 0.000 1.393 57 V CA 0.309 62.603 62.300 -0.010 0.000 1.125 57 V CB -0.144 31.681 31.823 0.004 0.000 1.037 57 V HN 0.214 nan 8.190 nan 0.000 0.440 58 G N 0.821 109.584 108.800 -0.061 0.000 2.781 58 G HA2 -0.147 3.807 3.960 -0.011 0.000 0.683 58 G HA3 -0.147 3.807 3.960 -0.011 0.000 0.683 58 G C -0.476 174.388 174.900 -0.059 0.000 1.390 58 G CA -0.166 44.843 45.100 -0.151 0.000 0.850 58 G HN 0.782 nan 8.290 nan 0.000 0.557 59 H N 0.085 119.164 119.070 0.015 0.000 2.801 59 H HA 0.446 4.996 4.556 -0.011 0.000 0.377 59 H C 0.759 176.098 175.328 0.019 0.000 1.304 59 H CA 0.582 56.641 56.048 0.018 0.000 1.451 59 H CB 1.055 30.830 29.762 0.021 0.000 1.474 59 H HN 0.671 nan 8.280 nan 0.000 0.620 60 E N 1.188 121.491 120.200 0.172 0.000 2.916 60 E HA 0.215 4.559 4.350 -0.011 0.000 0.217 60 E C -0.897 175.753 176.600 0.084 0.000 1.100 60 E CA -0.589 55.868 56.400 0.096 0.000 0.891 60 E CB -0.144 29.598 29.700 0.070 0.000 1.311 60 E HN 0.304 nan 8.360 nan 0.000 0.421 61 M N 1.670 121.321 119.600 0.085 0.000 2.245 61 M HA 0.263 4.736 4.480 -0.011 0.000 0.330 61 M C -0.223 176.105 176.300 0.046 0.000 1.098 61 M CA 0.654 55.990 55.300 0.060 0.000 1.172 61 M CB 0.727 33.355 32.600 0.046 0.000 1.467 61 M HN 0.327 nan 8.290 nan 0.000 0.454 62 E N 2.271 122.498 120.200 0.045 0.000 2.646 62 E HA 0.084 4.427 4.350 -0.011 0.000 0.336 62 E C -1.250 175.373 176.600 0.038 0.000 1.027 62 E CA -0.243 56.182 56.400 0.041 0.000 0.765 62 E CB 0.418 30.147 29.700 0.049 0.000 1.545 62 E HN 0.858 nan 8.360 nan 0.000 0.382 63 D N 2.622 123.030 120.400 0.012 0.000 2.755 63 D HA -0.272 4.361 4.640 -0.011 0.000 0.227 63 D C 0.478 176.757 176.300 -0.035 0.000 1.211 63 D CA 1.439 55.436 54.000 -0.005 0.000 0.663 63 D CB -1.345 39.461 40.800 0.010 0.000 0.983 63 D HN 0.789 nan 8.370 nan 0.000 0.407 64 G N 0.131 108.864 108.800 -0.112 0.000 3.154 64 G HA2 -0.041 3.912 3.960 -0.011 0.000 0.114 64 G HA3 -0.041 3.912 3.960 -0.011 0.000 0.114 64 G C -0.322 174.224 174.900 -0.590 0.000 2.421 64 G CA 0.030 44.893 45.100 -0.396 0.000 1.271 64 G HN 0.700 nan 8.290 nan 0.000 0.371 65 H N -0.628 118.432 119.070 -0.017 0.000 2.855 65 H HA 0.636 5.186 4.556 -0.010 0.000 0.363 65 H C 0.270 175.569 175.328 -0.048 0.000 1.185 65 H CA -0.434 55.586 56.048 -0.048 0.000 1.174 65 H CB 1.052 30.783 29.762 -0.051 0.000 1.857 65 H HN 0.732 nan 8.280 nan 0.000 0.565 66 c N 3.570 122.179 118.600 0.015 0.000 2.551 66 c HA 0.192 4.756 4.570 -0.011 0.000 0.378 66 c C 1.823 175.932 174.090 0.033 0.000 1.101 66 c CA -0.475 55.851 56.329 -0.005 0.000 1.360 66 c CB -2.604 39.813 42.510 -0.154 0.000 1.895 66 c HN 0.827 nan 8.230 nan 0.000 0.540 67 I N 2.446 123.053 120.570 0.061 0.000 3.241 67 I HA -0.034 4.129 4.170 -0.011 0.000 0.280 67 I C 2.246 178.390 176.117 0.044 0.000 1.320 67 I CA 0.805 62.138 61.300 0.054 0.000 1.413 67 I CB -0.644 37.387 38.000 0.050 0.000 1.060 67 I HN 0.788 nan 8.210 nan 0.000 0.500 68 R N 2.353 122.881 120.500 0.046 0.000 2.120 68 R HA -0.083 4.250 4.340 -0.011 0.000 0.234 68 R C 1.044 177.366 176.300 0.037 0.000 1.123 68 R CA 1.599 57.726 56.100 0.044 0.000 0.975 68 R CB -0.419 29.917 30.300 0.060 0.000 0.866 68 R HN 0.643 nan 8.270 nan 0.000 0.446 69 T N -2.012 112.566 114.554 0.040 0.000 2.881 69 T HA 0.498 4.841 4.350 -0.011 0.000 0.278 69 T C -0.071 174.669 174.700 0.068 0.000 0.982 69 T CA -0.993 61.132 62.100 0.042 0.000 0.989 69 T CB 1.988 70.874 68.868 0.029 0.000 1.058 69 T HN -0.090 nan 8.240 nan 0.000 0.529 70 V N 1.672 121.619 119.914 0.055 0.000 2.513 70 V HA 0.313 4.426 4.120 -0.011 0.000 0.299 70 V C 0.303 176.477 176.094 0.134 0.000 1.035 70 V CA -1.016 61.318 62.300 0.058 0.000 0.889 70 V CB 1.028 32.842 31.823 -0.016 0.000 0.988 70 V HN 0.937 nan 8.190 nan 0.000 0.440 71 H N 2.671 121.706 119.070 -0.058 0.000 2.897 71 H HA 0.091 4.641 4.556 -0.011 0.000 0.347 71 H C 1.384 176.673 175.328 -0.066 0.000 1.068 71 H CA 0.032 56.047 56.048 -0.056 0.000 1.426 71 H CB 1.158 30.890 29.762 -0.050 0.000 1.410 71 H HN 0.876 nan 8.280 nan 0.000 0.597 72 A N 4.199 127.045 122.820 0.043 0.000 1.896 72 A HA -0.332 3.981 4.320 -0.011 0.000 0.220 72 A C 2.127 179.708 177.584 -0.005 0.000 1.206 72 A CA 2.276 54.313 52.037 0.000 0.000 0.647 72 A CB -0.506 18.516 19.000 0.036 0.000 0.828 72 A HN 0.844 nan 8.150 nan 0.000 0.455 73 E N -1.301 118.908 120.200 0.015 0.000 2.065 73 E HA -0.268 4.076 4.350 -0.011 0.000 0.201 73 E C 1.962 178.544 176.600 -0.030 0.000 1.016 73 E CA 1.835 58.227 56.400 -0.014 0.000 0.818 73 E CB -0.415 29.270 29.700 -0.024 0.000 0.749 73 E HN 0.568 nan 8.360 nan 0.000 0.453 74 M N 0.813 120.402 119.600 -0.019 0.000 2.080 74 M HA -0.169 4.304 4.480 -0.011 0.000 0.260 74 M C 1.510 177.778 176.300 -0.055 0.000 1.068 74 M CA 1.748 57.021 55.300 -0.046 0.000 1.109 74 M CB -0.467 32.098 32.600 -0.057 0.000 1.342 74 M HN 0.091 nan 8.290 nan 0.000 0.405 75 N N -0.663 118.002 118.700 -0.059 0.000 2.149 75 N HA -0.151 4.583 4.740 -0.011 0.000 0.188 75 N C 1.605 177.063 175.510 -0.086 0.000 1.019 75 N CA 1.215 54.209 53.050 -0.092 0.000 0.857 75 N CB -0.201 38.194 38.487 -0.153 0.000 0.997 75 N HN 0.482 nan 8.380 nan 0.000 0.426 76 A N 1.090 123.869 122.820 -0.069 0.000 1.877 76 A HA -0.114 4.200 4.320 -0.011 0.000 0.216 76 A C 2.134 179.687 177.584 -0.051 0.000 1.186 76 A CA 1.037 53.042 52.037 -0.054 0.000 0.620 76 A CB -0.781 18.195 19.000 -0.040 0.000 0.822 76 A HN 0.200 nan 8.150 nan 0.000 0.443 77 L N -0.537 120.654 121.223 -0.054 0.000 2.042 77 L HA -0.198 4.136 4.340 -0.011 0.000 0.210 77 L C 2.484 179.325 176.870 -0.049 0.000 1.076 77 L CA 1.344 56.153 54.840 -0.053 0.000 0.749 77 L CB -0.511 41.514 42.059 -0.057 0.000 0.893 77 L HN 0.404 nan 8.230 nan 0.000 0.432 78 I N -0.648 119.890 120.570 -0.053 0.000 2.286 78 I HA -0.319 3.845 4.170 -0.011 0.000 0.248 78 I C 2.651 178.741 176.117 -0.044 0.000 1.115 78 I CA 1.133 62.404 61.300 -0.049 0.000 1.392 78 I CB -0.292 37.676 38.000 -0.054 0.000 1.065 78 I HN 0.394 nan 8.210 nan 0.000 0.418 79 Q N 0.371 120.142 119.800 -0.048 0.000 2.135 79 Q HA -0.232 4.101 4.340 -0.011 0.000 0.204 79 Q C 2.484 178.466 176.000 -0.030 0.000 0.981 79 Q CA 2.031 57.811 55.803 -0.039 0.000 0.856 79 Q CB -0.033 28.681 28.738 -0.040 0.000 0.902 79 Q HN 0.587 nan 8.270 nan 0.000 0.425 80 C N -0.202 119.078 119.300 -0.033 0.000 2.453 80 C HA -0.012 4.442 4.460 -0.011 0.000 0.277 80 C C 2.826 177.800 174.990 -0.027 0.000 1.262 80 C CA 0.689 59.690 59.018 -0.029 0.000 1.718 80 C CB -1.302 26.418 27.740 -0.034 0.000 2.031 80 C HN 0.708 nan 8.230 nan 0.000 0.480 81 A N 0.714 123.516 122.820 -0.030 0.000 1.902 81 A HA -0.238 4.075 4.320 -0.011 0.000 0.217 81 A C 2.225 179.795 177.584 -0.024 0.000 1.181 81 A CA 2.130 54.151 52.037 -0.028 0.000 0.623 81 A CB -0.593 18.388 19.000 -0.031 0.000 0.818 81 A HN 0.697 nan 8.150 nan 0.000 0.443 82 K N -0.574 119.812 120.400 -0.024 0.000 2.057 82 K HA -0.130 4.184 4.320 -0.011 0.000 0.206 82 K C 1.206 177.796 176.600 -0.016 0.000 1.050 82 K CA 1.478 57.753 56.287 -0.020 0.000 0.935 82 K CB -0.065 32.422 32.500 -0.022 0.000 0.715 82 K HN 0.321 nan 8.250 nan 0.000 0.439 83 E N -0.134 120.057 120.200 -0.016 0.000 2.489 83 E HA 0.041 4.384 4.350 -0.011 0.000 0.193 83 E C 0.475 177.069 176.600 -0.011 0.000 1.057 83 E CA 0.696 57.089 56.400 -0.011 0.000 0.866 83 E CB 0.330 30.024 29.700 -0.009 0.000 0.916 83 E HN 0.554 nan 8.360 nan 0.000 0.500 84 G N 2.581 111.372 108.800 -0.014 0.000 2.359 84 G HA2 -0.277 3.676 3.960 -0.011 0.000 0.298 84 G HA3 -0.277 3.676 3.960 -0.011 0.000 0.298 84 G C 0.062 174.953 174.900 -0.014 0.000 1.030 84 G CA 0.735 45.826 45.100 -0.014 0.000 1.149 84 G HN 0.392 nan 8.290 nan 0.000 0.512 85 I N -0.534 120.026 120.570 -0.017 0.000 2.478 85 I HA 0.696 4.860 4.170 -0.011 0.000 0.287 85 I C 0.261 176.364 176.117 -0.023 0.000 1.042 85 I CA -0.712 60.578 61.300 -0.018 0.000 1.067 85 I CB 1.720 39.711 38.000 -0.015 0.000 1.233 85 I HN 0.256 nan 8.210 nan 0.000 0.431 86 S N 5.062 120.747 115.700 -0.024 0.000 2.544 86 S HA 0.285 4.748 4.470 -0.011 0.000 0.290 86 S C 1.027 175.606 174.600 -0.035 0.000 1.276 86 S CA 0.518 58.702 58.200 -0.028 0.000 1.075 86 S CB 1.016 64.200 63.200 -0.026 0.000 0.849 86 S HN 0.857 nan 8.310 nan 0.000 0.494 87 A N 4.706 127.502 122.820 -0.039 0.000 2.303 87 A HA 0.272 4.585 4.320 -0.011 0.000 0.217 87 A C 0.788 178.342 177.584 -0.049 0.000 1.205 87 A CA -0.258 51.751 52.037 -0.047 0.000 0.875 87 A CB -0.386 18.584 19.000 -0.050 0.000 0.910 87 A HN 0.801 nan 8.150 nan 0.000 0.501 88 N N 1.515 120.189 118.700 -0.043 0.000 2.412 88 N HA -0.003 4.730 4.740 -0.011 0.000 0.254 88 N C -0.193 175.290 175.510 -0.044 0.000 1.232 88 N CA 0.919 53.943 53.050 -0.042 0.000 0.880 88 N CB -0.426 38.040 38.487 -0.035 0.000 1.076 88 N HN 0.402 nan 8.380 nan 0.000 0.458 89 N N -0.078 118.595 118.700 -0.046 0.000 2.746 89 N HA -0.192 4.541 4.740 -0.011 0.000 0.250 89 N C -1.187 174.289 175.510 -0.057 0.000 1.055 89 N CA 0.904 53.926 53.050 -0.046 0.000 0.699 89 N CB -1.170 37.294 38.487 -0.038 0.000 0.919 89 N HN 0.771 nan 8.380 nan 0.000 0.548 90 T N -2.643 111.870 114.554 -0.068 0.000 2.858 90 T HA 0.687 5.031 4.350 -0.011 0.000 0.285 90 T C -0.266 174.375 174.700 -0.099 0.000 1.052 90 T CA -0.996 61.053 62.100 -0.085 0.000 1.009 90 T CB 2.669 71.486 68.868 -0.086 0.000 1.241 90 T HN 0.283 nan 8.240 nan 0.000 0.542 91 E N -0.265 119.859 120.200 -0.127 0.000 2.393 91 E HA 0.805 5.148 4.350 -0.011 0.000 0.265 91 E C -1.394 175.088 176.600 -0.197 0.000 0.941 91 E CA -1.228 55.073 56.400 -0.165 0.000 0.801 91 E CB 2.329 31.922 29.700 -0.179 0.000 1.313 91 E HN 0.704 nan 8.360 nan 0.000 0.435 92 I N 0.575 120.979 120.570 -0.277 0.000 2.802 92 I HA 0.384 4.548 4.170 -0.011 0.000 0.298 92 I C -1.867 174.023 176.117 -0.378 0.000 1.176 92 I CA -1.010 60.154 61.300 -0.226 0.000 1.025 92 I CB 1.978 39.892 38.000 -0.143 0.000 1.243 92 I HN 0.618 nan 8.210 nan 0.000 0.424 93 Y N 6.035 126.313 120.300 -0.036 0.000 2.328 93 Y HA 0.577 5.119 4.550 -0.013 0.000 0.336 93 Y C -0.319 175.607 175.900 0.043 0.000 0.960 93 Y CA -0.685 57.437 58.100 0.035 0.000 1.134 93 Y CB 1.871 40.381 38.460 0.082 0.000 1.166 93 Y HN 0.269 nan 8.280 nan 0.000 0.464 94 V N -0.736 119.269 119.914 0.151 0.000 2.735 94 V HA 0.429 4.542 4.120 -0.011 0.000 0.310 94 V C 0.623 176.822 176.094 0.174 0.000 1.061 94 V CA -0.555 61.828 62.300 0.139 0.000 0.913 94 V CB 1.355 33.215 31.823 0.061 0.000 1.005 94 V HN 0.826 nan 8.190 nan 0.000 0.428 95 T N 0.198 114.869 114.554 0.195 0.000 2.788 95 T HA -0.058 4.285 4.350 -0.011 0.000 0.268 95 T C 0.575 175.240 174.700 -0.058 0.000 1.044 95 T CA 1.648 63.815 62.100 0.112 0.000 1.139 95 T CB -0.571 68.432 68.868 0.225 0.000 0.867 95 T HN 0.893 nan 8.240 nan 0.000 0.454 96 H N -0.854 118.261 119.070 0.077 0.000 2.821 96 H HA 0.575 5.124 4.556 -0.012 0.000 0.373 96 H C -1.078 174.264 175.328 0.023 0.000 1.165 96 H CA -2.115 53.958 56.048 0.042 0.000 1.154 96 H CB 0.530 30.255 29.762 -0.060 0.000 1.765 96 H HN 0.159 nan 8.280 nan 0.000 0.549 97 F N 2.913 122.845 119.950 -0.029 0.000 2.563 97 F HA 0.231 4.753 4.527 -0.009 0.000 0.363 97 F C -2.044 173.673 175.800 -0.139 0.000 1.123 97 F CA -1.760 56.142 58.000 -0.163 0.000 1.307 97 F CB 0.436 39.178 39.000 -0.429 0.000 1.115 97 F HN 0.378 nan 8.300 nan 0.000 0.592 98 P HA 0.078 nan 4.420 nan 0.000 0.269 98 P C -0.699 176.698 177.300 0.162 0.000 1.209 98 P CA -0.535 62.496 63.100 -0.116 0.000 0.776 98 P CB 0.204 31.727 31.700 -0.293 0.000 0.876 99 C N 2.326 121.727 119.300 0.167 0.000 2.633 99 C HA 0.247 4.700 4.460 -0.011 0.000 0.345 99 C C 1.976 177.047 174.990 0.135 0.000 1.384 99 C CA -0.401 58.753 59.018 0.227 0.000 2.418 99 C CB -1.059 26.835 27.740 0.257 0.000 2.425 99 C HN 0.615 nan 8.230 nan 0.000 0.705 100 I N 1.915 122.547 120.570 0.104 0.000 2.264 100 I HA -0.146 4.018 4.170 -0.011 0.000 0.248 100 I C 2.177 178.248 176.117 -0.077 0.000 1.111 100 I CA 1.529 62.800 61.300 -0.049 0.000 1.382 100 I CB -0.912 36.938 38.000 -0.250 0.000 1.060 100 I HN 0.709 nan 8.210 nan 0.000 0.418 101 N N 0.052 118.725 118.700 -0.046 0.000 2.058 101 N HA -0.187 4.547 4.740 -0.011 0.000 0.191 101 N C 2.002 177.458 175.510 -0.090 0.000 1.037 101 N CA 2.029 55.032 53.050 -0.078 0.000 0.848 101 N CB -0.695 37.729 38.487 -0.104 0.000 1.021 101 N HN 0.407 nan 8.380 nan 0.000 0.422 102 C N 0.841 120.098 119.300 -0.071 0.000 2.429 102 C HA -0.059 4.395 4.460 -0.011 0.000 0.277 102 C C 2.862 177.792 174.990 -0.100 0.000 1.262 102 C CA 0.803 59.776 59.018 -0.075 0.000 1.733 102 C CB -1.233 26.491 27.740 -0.026 0.000 2.010 102 C HN 0.509 nan 8.230 nan 0.000 0.483 103 T N 0.977 115.471 114.554 -0.101 0.000 2.699 103 T HA -0.231 4.112 4.350 -0.011 0.000 0.268 103 T C 1.741 176.351 174.700 -0.149 0.000 1.036 103 T CA 1.630 63.648 62.100 -0.137 0.000 1.147 103 T CB -0.229 68.584 68.868 -0.092 0.000 0.862 103 T HN 0.625 nan 8.240 nan 0.000 0.446 104 K N 1.014 121.324 120.400 -0.150 0.000 2.057 104 K HA 0.138 4.451 4.320 -0.011 0.000 0.206 104 K C 2.673 179.205 176.600 -0.114 0.000 1.050 104 K CA 1.032 57.229 56.287 -0.150 0.000 0.935 104 K CB -0.287 32.131 32.500 -0.136 0.000 0.715 104 K HN 0.287 nan 8.250 nan 0.000 0.439 105 A N 1.445 124.204 122.820 -0.102 0.000 1.858 105 A HA -0.150 4.163 4.320 -0.011 0.000 0.216 105 A C 2.157 179.687 177.584 -0.089 0.000 1.190 105 A CA 1.339 53.323 52.037 -0.088 0.000 0.617 105 A CB -0.831 18.118 19.000 -0.086 0.000 0.827 105 A HN 0.149 nan 8.150 nan 0.000 0.443 106 L N -0.386 120.776 121.223 -0.101 0.000 1.990 106 L HA -0.253 4.081 4.340 -0.011 0.000 0.213 106 L C 2.653 179.465 176.870 -0.097 0.000 1.072 106 L CA 1.464 56.242 54.840 -0.103 0.000 0.755 106 L CB -0.706 41.276 42.059 -0.129 0.000 0.889 106 L HN 0.390 nan 8.230 nan 0.000 0.432 107 L N -0.902 120.258 121.223 -0.105 0.000 2.017 107 L HA -0.253 4.080 4.340 -0.011 0.000 0.208 107 L C 2.713 179.537 176.870 -0.077 0.000 1.073 107 L CA 1.348 56.132 54.840 -0.093 0.000 0.745 107 L CB -0.603 41.391 42.059 -0.109 0.000 0.894 107 L HN 0.319 nan 8.230 nan 0.000 0.432 108 Q N 0.323 120.077 119.800 -0.077 0.000 2.096 108 Q HA -0.199 4.135 4.340 -0.011 0.000 0.204 108 Q C 2.191 178.158 176.000 -0.055 0.000 0.982 108 Q CA 2.169 57.935 55.803 -0.062 0.000 0.850 108 Q CB -0.295 28.407 28.738 -0.060 0.000 0.901 108 Q HN 0.454 nan 8.270 nan 0.000 0.422 109 A N -1.090 121.694 122.820 -0.060 0.000 1.978 109 A HA 0.111 4.424 4.320 -0.011 0.000 0.220 109 A C 1.664 179.216 177.584 -0.053 0.000 1.170 109 A CA 1.619 53.623 52.037 -0.056 0.000 0.636 109 A CB -0.712 18.251 19.000 -0.061 0.000 0.810 109 A HN 0.809 nan 8.150 nan 0.000 0.448 110 G N -2.661 106.105 108.800 -0.057 0.000 2.148 110 G HA2 -0.084 3.870 3.960 -0.011 0.000 0.157 110 G HA3 -0.084 3.870 3.960 -0.011 0.000 0.157 110 G C 0.014 174.879 174.900 -0.058 0.000 1.012 110 G CA -0.119 44.950 45.100 -0.052 0.000 0.677 110 G HN 0.780 nan 8.290 nan 0.000 0.506 111 V N 1.583 121.456 119.914 -0.069 0.000 2.529 111 V HA 0.267 4.380 4.120 -0.011 0.000 0.292 111 V C 1.220 177.271 176.094 -0.072 0.000 1.028 111 V CA 0.337 62.589 62.300 -0.079 0.000 1.074 111 V CB 1.384 33.149 31.823 -0.097 0.000 0.958 111 V HN 0.223 nan 8.190 nan 0.000 0.481 112 K N 3.557 123.917 120.400 -0.067 0.000 2.358 112 K HA 0.278 4.591 4.320 -0.011 0.000 0.197 112 K C 0.253 176.826 176.600 -0.045 0.000 1.025 112 K CA 0.140 56.397 56.287 -0.050 0.000 1.104 112 K CB 0.368 32.843 32.500 -0.042 0.000 0.855 112 K HN 0.635 nan 8.250 nan 0.000 0.531 113 K N 0.937 121.295 120.400 -0.070 0.000 2.570 113 K HA 0.246 4.559 4.320 -0.011 0.000 0.256 113 K C -1.593 174.939 176.600 -0.113 0.000 0.939 113 K CA -0.416 55.832 56.287 -0.065 0.000 0.833 113 K CB 1.311 33.761 32.500 -0.083 0.000 1.318 113 K HN -0.207 nan 8.250 nan 0.000 0.433 114 I N 3.489 124.031 120.570 -0.047 0.000 2.339 114 I HA 0.260 4.423 4.170 -0.011 0.000 0.290 114 I C -0.324 175.802 176.117 0.015 0.000 0.994 114 I CA -0.491 60.760 61.300 -0.082 0.000 1.191 114 I CB 1.391 39.303 38.000 -0.147 0.000 1.343 114 I HN 0.558 nan 8.210 nan 0.000 0.458 115 T N 7.340 121.805 114.554 -0.148 0.000 2.874 115 T HA 0.455 4.798 4.350 -0.011 0.000 0.321 115 T C -0.336 174.399 174.700 0.059 0.000 1.075 115 T CA -0.401 61.619 62.100 -0.133 0.000 0.966 115 T CB 0.095 68.650 68.868 -0.521 0.000 1.001 115 T HN 0.357 nan 8.240 nan 0.000 0.476 116 Y N 1.480 121.824 120.300 0.072 0.000 2.453 116 Y HA 0.656 5.199 4.550 -0.012 0.000 0.326 116 Y C 1.042 177.013 175.900 0.117 0.000 1.186 116 Y CA -1.764 56.396 58.100 0.100 0.000 1.200 116 Y CB 0.689 39.249 38.460 0.166 0.000 1.247 116 Y HN 0.343 nan 8.280 nan 0.000 0.482 117 N N -0.099 118.681 118.700 0.135 0.000 2.439 117 N HA 0.073 4.807 4.740 -0.011 0.000 0.176 117 N C -0.280 175.263 175.510 0.056 0.000 1.029 117 N CA 1.170 54.229 53.050 0.015 0.000 0.886 117 N CB 0.403 38.876 38.487 -0.023 0.000 1.057 117 N HN 0.970 nan 8.380 nan 0.000 0.437 118 T N -3.047 111.578 114.554 0.120 0.000 2.816 118 T HA 0.819 5.162 4.350 -0.011 0.000 0.299 118 T C -1.528 173.280 174.700 0.181 0.000 1.230 118 T CA -0.584 61.589 62.100 0.123 0.000 1.007 118 T CB 1.728 70.567 68.868 -0.048 0.000 1.289 118 T HN 0.164 nan 8.240 nan 0.000 0.508 119 A N 1.036 123.922 122.820 0.110 0.000 2.518 119 A HA 0.584 4.898 4.320 -0.011 0.000 0.295 119 A C -0.039 177.544 177.584 -0.002 0.000 1.052 119 A CA -0.957 51.062 52.037 -0.031 0.000 0.824 119 A CB 0.230 19.174 19.000 -0.095 0.000 1.325 119 A HN 1.077 nan 8.150 nan 0.000 0.394 120 Y N 1.587 121.946 120.300 0.099 0.000 2.232 120 Y HA 0.325 4.868 4.550 -0.010 0.000 0.256 120 Y C 1.008 176.915 175.900 0.011 0.000 1.061 120 Y CA 1.210 59.346 58.100 0.062 0.000 1.059 120 Y CB -0.419 38.083 38.460 0.070 0.000 1.011 120 Y HN 0.617 nan 8.280 nan 0.000 0.472 121 R N 0.518 121.402 120.500 0.640 0.000 2.451 121 R HA 0.447 4.781 4.340 -0.011 0.000 0.307 121 R C -1.892 174.499 176.300 0.153 0.000 0.965 121 R CA -0.797 55.448 56.100 0.241 0.000 0.865 121 R CB 0.683 31.056 30.300 0.123 0.000 1.174 121 R HN 0.314 nan 8.270 nan 0.000 0.455 122 I N 4.630 125.134 120.570 -0.111 0.000 2.436 122 I HA 0.065 4.229 4.170 -0.011 0.000 0.289 122 I C 0.808 176.849 176.117 -0.127 0.000 1.083 122 I CA -0.135 60.962 61.300 -0.338 0.000 1.372 122 I CB 0.207 37.753 38.000 -0.756 0.000 1.408 122 I HN 0.407 nan 8.210 nan 0.000 0.516 123 H N 9.129 128.149 119.070 -0.083 0.000 3.125 123 H HA 0.002 4.552 4.556 -0.010 0.000 0.310 123 H C -1.751 173.561 175.328 -0.026 0.000 0.980 123 H CA -1.216 54.831 56.048 -0.001 0.000 1.422 123 H CB 1.038 30.842 29.762 0.071 0.000 1.432 123 H HN 0.390 nan 8.280 nan 0.000 0.577 124 P HA -0.182 nan 4.420 nan 0.000 0.216 124 P C 1.594 179.087 177.300 0.321 0.000 1.153 124 P CA 1.333 64.511 63.100 0.131 0.000 0.858 124 P CB -0.183 31.540 31.700 0.038 0.000 0.789 125 F N -0.143 120.062 119.950 0.425 0.000 2.216 125 F HA -0.200 4.321 4.527 -0.009 0.000 0.300 125 F C 2.064 177.880 175.800 0.027 0.000 1.085 125 F CA 0.667 58.760 58.000 0.156 0.000 1.326 125 F CB -0.080 38.920 39.000 0.001 0.000 1.027 125 F HN -0.109 nan 8.300 nan 0.000 0.497 126 A N 1.117 123.959 122.820 0.037 0.000 1.865 126 A HA -0.214 4.100 4.320 -0.011 0.000 0.217 126 A C 2.054 179.550 177.584 -0.145 0.000 1.191 126 A CA 1.960 53.923 52.037 -0.123 0.000 0.623 126 A CB -1.157 17.845 19.000 0.003 0.000 0.826 126 A HN 0.471 nan 8.150 nan 0.000 0.444 127 I N -0.619 119.880 120.570 -0.119 0.000 2.208 127 I HA -0.289 3.874 4.170 -0.011 0.000 0.245 127 I C 2.584 178.685 176.117 -0.027 0.000 1.097 127 I CA 1.884 63.110 61.300 -0.123 0.000 1.363 127 I CB -0.363 37.592 38.000 -0.074 0.000 1.051 127 I HN 0.561 nan 8.210 nan 0.000 0.413 128 E N 1.391 121.607 120.200 0.026 0.000 2.017 128 E HA -0.217 4.127 4.350 -0.011 0.000 0.193 128 E C 2.405 178.988 176.600 -0.027 0.000 0.997 128 E CA 1.255 57.695 56.400 0.067 0.000 0.804 128 E CB -0.055 29.787 29.700 0.237 0.000 0.757 128 E HN 0.409 nan 8.360 nan 0.000 0.448 129 L N 0.238 121.343 121.223 -0.197 0.000 2.013 129 L HA -0.259 4.074 4.340 -0.011 0.000 0.212 129 L C 2.844 179.633 176.870 -0.135 0.000 1.073 129 L CA 1.377 56.060 54.840 -0.262 0.000 0.753 129 L CB -0.420 41.339 42.059 -0.500 0.000 0.890 129 L HN 0.340 nan 8.230 nan 0.000 0.432 130 M N -1.096 118.435 119.600 -0.114 0.000 2.149 130 M HA -0.199 4.275 4.480 -0.011 0.000 0.261 130 M C 2.281 178.587 176.300 0.009 0.000 1.064 130 M CA 1.934 57.207 55.300 -0.046 0.000 1.102 130 M CB -0.606 31.971 32.600 -0.039 0.000 1.369 130 M HN 0.293 nan 8.290 nan 0.000 0.408 131 T N -0.093 114.474 114.554 0.021 0.000 2.668 131 T HA -0.180 4.164 4.350 -0.011 0.000 0.262 131 T C 1.776 176.491 174.700 0.025 0.000 1.045 131 T CA 1.225 63.352 62.100 0.046 0.000 1.152 131 T CB -0.277 68.624 68.868 0.055 0.000 0.864 131 T HN 0.433 nan 8.240 nan 0.000 0.419 132 Q N 0.246 120.054 119.800 0.013 0.000 2.152 132 Q HA -0.135 4.199 4.340 -0.011 0.000 0.206 132 Q C 2.041 178.040 176.000 -0.002 0.000 0.985 132 Q CA 1.303 57.112 55.803 0.010 0.000 0.863 132 Q CB -0.096 28.648 28.738 0.009 0.000 0.904 132 Q HN 0.153 nan 8.270 nan 0.000 0.422 133 K N 0.890 121.280 120.400 -0.017 0.000 2.444 133 K HA -0.020 4.294 4.320 -0.011 0.000 0.193 133 K C -0.558 176.039 176.600 -0.006 0.000 1.024 133 K CA 0.278 56.553 56.287 -0.021 0.000 1.077 133 K CB 0.170 32.643 32.500 -0.045 0.000 0.833 133 K HN 0.097 nan 8.250 nan 0.000 0.517 134 E N -0.217 119.989 120.200 0.010 0.000 2.230 134 E HA -0.162 4.181 4.350 -0.011 0.000 0.206 134 E C -1.398 175.218 176.600 0.026 0.000 1.309 134 E CA 0.316 56.730 56.400 0.023 0.000 0.697 134 E CB -0.990 28.719 29.700 0.014 0.000 1.146 134 E HN -0.016 nan 8.360 nan 0.000 0.363 135 V N 1.555 121.495 119.914 0.043 0.000 2.487 135 V HA 0.270 4.383 4.120 -0.011 0.000 0.298 135 V C 0.324 176.498 176.094 0.133 0.000 1.028 135 V CA -0.471 61.860 62.300 0.052 0.000 0.860 135 V CB 1.706 33.539 31.823 0.017 0.000 0.991 135 V HN 0.339 nan 8.190 nan 0.000 0.427 136 E N 4.797 125.072 120.200 0.125 0.000 2.242 136 E HA 0.575 4.918 4.350 -0.011 0.000 0.275 136 E C -1.575 175.189 176.600 0.275 0.000 1.002 136 E CA -0.623 55.888 56.400 0.185 0.000 0.841 136 E CB 1.725 31.465 29.700 0.066 0.000 1.109 136 E HN 0.696 nan 8.360 nan 0.000 0.394 137 Y N 0.006 120.394 120.300 0.147 0.000 2.425 137 Y HA 0.668 5.210 4.550 -0.012 0.000 0.344 137 Y C -1.368 174.739 175.900 0.344 0.000 0.969 137 Y CA -1.490 56.775 58.100 0.276 0.000 1.052 137 Y CB 1.218 39.951 38.460 0.455 0.000 1.215 137 Y HN 0.268 nan 8.280 nan 0.000 0.451 138 V N 3.757 123.827 119.914 0.260 0.000 2.760 138 V HA 0.342 4.455 4.120 -0.011 0.000 0.309 138 V C -0.589 175.172 176.094 -0.555 0.000 1.077 138 V CA -0.909 61.350 62.300 -0.067 0.000 0.910 138 V CB 1.885 33.653 31.823 -0.091 0.000 1.008 138 V HN 0.870 nan 8.190 nan 0.000 0.424 139 Q N 2.670 122.011 119.800 -0.764 0.000 2.306 139 Q HA 0.372 4.706 4.340 -0.011 0.000 0.241 139 Q C -1.324 174.523 176.000 -0.255 0.000 0.948 139 Q CA -0.137 55.102 55.803 -0.940 0.000 0.886 139 Q CB 1.122 29.555 28.738 -0.507 0.000 1.227 139 Q HN 0.900 nan 8.270 nan 0.000 0.457 140 H N 2.191 121.104 119.070 -0.263 0.000 3.278 140 H HA 0.223 4.773 4.556 -0.010 0.000 0.326 140 H C -1.232 174.074 175.328 -0.037 0.000 1.113 140 H CA -0.513 55.484 56.048 -0.086 0.000 1.553 140 H CB 0.399 30.165 29.762 0.006 0.000 1.997 140 H HN 0.592 nan 8.280 nan 0.000 0.456 141 D N 2.395 122.634 120.400 -0.270 0.000 2.406 141 D HA 0.017 4.650 4.640 -0.011 0.000 0.234 141 D C 0.211 176.292 176.300 -0.365 0.000 1.196 141 D CA 0.257 54.106 54.000 -0.252 0.000 0.881 141 D CB 1.174 41.878 40.800 -0.160 0.000 1.205 141 D HN 0.213 nan 8.370 nan 0.000 0.453 142 V N 3.879 123.674 119.914 -0.197 0.000 2.432 142 V HA 0.160 4.273 4.120 -0.011 0.000 0.271 142 V C -1.590 174.425 176.094 -0.132 0.000 1.046 142 V CA -1.196 61.013 62.300 -0.152 0.000 0.945 142 V CB 0.880 32.654 31.823 -0.081 0.000 0.992 142 V HN 0.459 nan 8.190 nan 0.000 0.471 143 P HA 0.208 nan 4.420 nan 0.000 0.271 143 P C -0.466 176.800 177.300 -0.057 0.000 1.216 143 P CA -0.351 62.699 63.100 -0.083 0.000 0.776 143 P CB 0.743 32.406 31.700 -0.061 0.000 0.881 144 R N 1.125 121.597 120.500 -0.047 0.000 2.490 144 R HA 0.459 4.792 4.340 -0.011 0.000 0.280 144 R C 0.304 176.585 176.300 -0.031 0.000 1.077 144 R CA -0.591 55.487 56.100 -0.036 0.000 1.065 144 R CB 0.770 31.051 30.300 -0.032 0.000 1.003 144 R HN 0.410 nan 8.270 nan 0.000 0.470 145 V N -1.150 118.749 119.914 -0.025 0.000 3.181 145 V HA 0.485 4.598 4.120 -0.011 0.000 0.308 145 V C -0.282 175.801 176.094 -0.018 0.000 1.214 145 V CA -1.516 60.771 62.300 -0.021 0.000 1.053 145 V CB 1.699 33.511 31.823 -0.018 0.000 1.069 145 V HN 0.698 nan 8.190 nan 0.000 0.441 146 K N 1.625 122.014 120.400 -0.017 0.000 2.485 146 K HA 0.179 4.492 4.320 -0.011 0.000 0.269 146 K C 0.483 177.077 176.600 -0.011 0.000 1.112 146 K CA 0.101 56.379 56.287 -0.015 0.000 0.842 146 K CB -0.408 32.082 32.500 -0.016 0.000 1.049 146 K HN 0.755 nan 8.250 nan 0.000 0.496 147 L N 0.000 121.217 121.223 -0.010 0.000 2.949 147 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 147 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 147 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502