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 1voq_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.370 176.600 -0.384 0.000 1.382 2 E CA 0.000 56.266 56.400 -0.223 0.000 0.976 2 E CB 0.000 29.590 29.700 -0.184 0.000 0.812 3 Q N 0.044 119.680 119.800 -0.272 0.000 2.651 3 Q HA 0.309 4.649 4.340 0.000 0.000 0.224 3 Q C -0.464 175.304 176.000 -0.388 0.000 1.094 3 Q CA 0.766 56.440 55.803 -0.216 0.000 1.018 3 Q CB 0.003 28.724 28.738 -0.028 0.000 1.292 3 Q HN 0.275 nan 8.270 nan 0.000 0.588 4 Y N -0.985 119.374 120.300 0.098 0.000 2.730 4 Y HA 0.647 5.197 4.550 0.000 0.000 0.325 4 Y C -0.575 175.549 175.900 0.374 0.000 1.132 4 Y CA -0.887 57.355 58.100 0.235 0.000 1.206 4 Y CB 1.075 39.647 38.460 0.186 0.000 1.390 4 Y HN 0.650 nan 8.280 nan 0.000 0.555 5 Y N -1.983 118.496 120.300 0.298 0.000 2.779 5 Y HA 0.769 5.319 4.550 0.000 0.000 0.340 5 Y C -1.172 174.817 175.900 0.148 0.000 1.252 5 Y CA -1.880 56.345 58.100 0.209 0.000 1.072 5 Y CB 0.811 39.405 38.460 0.223 0.000 1.343 5 Y HN 0.733 nan 8.280 nan 0.000 0.450 6 G N 0.011 108.730 108.800 -0.135 0.000 2.569 6 G HA2 0.573 4.533 3.960 0.000 0.000 0.300 6 G HA3 0.573 4.533 3.960 0.000 0.000 0.300 6 G C -0.829 173.947 174.900 -0.208 0.000 1.269 6 G CA -0.312 44.635 45.100 -0.256 0.000 0.959 6 G HN 0.831 nan 8.290 nan 0.000 0.478 7 T N -0.521 113.923 114.554 -0.183 0.000 3.074 7 T HA 0.698 5.048 4.350 0.000 0.000 0.182 7 T C 0.721 175.418 174.700 -0.005 0.000 0.747 7 T CA 0.521 62.587 62.100 -0.057 0.000 1.884 7 T CB 0.213 69.043 68.868 -0.063 0.000 2.388 7 T HN 1.891 nan 8.240 nan 0.000 0.421 8 G N 0.460 109.256 108.800 -0.006 0.000 2.307 8 G HA2 0.430 4.390 3.960 0.000 0.000 0.348 8 G HA3 0.430 4.390 3.960 0.000 0.000 0.348 8 G C -1.669 173.242 174.900 0.018 0.000 1.603 8 G CA -0.893 44.215 45.100 0.013 0.000 0.961 8 G HN 0.531 nan 8.290 nan 0.000 0.686 9 R N 0.109 120.622 120.500 0.022 0.000 2.629 9 R HA 0.826 5.166 4.340 0.000 0.000 0.266 9 R C -1.587 174.730 176.300 0.028 0.000 1.051 9 R CA -1.067 55.047 56.100 0.024 0.000 0.895 9 R CB 1.999 32.309 30.300 0.017 0.000 1.246 9 R HN 1.017 nan 8.270 nan 0.000 0.459 10 R N 2.756 123.274 120.500 0.029 0.000 3.270 10 R HA 0.114 4.454 4.340 0.000 0.000 0.299 10 R C -1.853 174.463 176.300 0.027 0.000 1.188 10 R CA -0.179 55.938 56.100 0.029 0.000 1.090 10 R CB 0.194 30.517 30.300 0.037 0.000 1.329 10 R HN 0.801 nan 8.270 nan 0.000 0.381 11 K N 3.658 124.071 120.400 0.022 0.000 3.974 11 K HA -0.236 4.084 4.320 0.000 0.000 0.280 11 K C -0.684 175.929 176.600 0.022 0.000 0.949 11 K CA 1.456 57.755 56.287 0.019 0.000 0.817 11 K CB -0.763 31.749 32.500 0.019 0.000 1.535 11 K HN 0.937 nan 8.250 nan 0.000 0.444 12 E N -1.699 118.514 120.200 0.021 0.000 2.297 12 E HA -0.270 4.080 4.350 0.000 0.000 0.228 12 E C -1.179 175.437 176.600 0.027 0.000 1.213 12 E CA 0.828 57.242 56.400 0.023 0.000 0.712 12 E CB -1.031 28.681 29.700 0.021 0.000 1.202 12 E HN 0.602 nan 8.360 nan 0.000 0.376 13 A N 0.879 123.717 122.820 0.030 0.000 2.679 13 A HA 0.524 4.844 4.320 0.000 0.000 0.288 13 A C -0.185 177.421 177.584 0.036 0.000 1.160 13 A CA -0.489 51.570 52.037 0.036 0.000 0.763 13 A CB 1.094 20.118 19.000 0.041 0.000 1.270 13 A HN 0.121 nan 8.150 nan 0.000 0.417 14 V N 0.416 120.351 119.914 0.035 0.000 3.295 14 V HA 0.868 4.988 4.120 0.000 0.000 0.308 14 V C 0.717 176.833 176.094 0.036 0.000 1.068 14 V CA 0.059 62.379 62.300 0.033 0.000 1.062 14 V CB 1.585 33.427 31.823 0.032 0.000 1.162 14 V HN 1.612 nan 8.190 nan 0.000 0.456 15 A N 1.670 124.510 122.820 0.032 0.000 2.538 15 A HA 0.495 4.815 4.320 0.000 0.000 0.293 15 A C -0.477 177.124 177.584 0.028 0.000 1.065 15 A CA -0.743 51.311 52.037 0.028 0.000 0.936 15 A CB 0.722 19.741 19.000 0.031 0.000 1.481 15 A HN 0.719 nan 8.150 nan 0.000 0.394 16 R N 0.768 121.282 120.500 0.024 0.000 2.438 16 R HA 0.487 4.827 4.340 0.000 0.000 0.287 16 R C -0.748 175.564 176.300 0.020 0.000 1.077 16 R CA -0.176 55.923 56.100 -0.002 0.000 1.034 16 R CB 1.251 31.479 30.300 -0.119 0.000 0.993 16 R HN 0.360 nan 8.270 nan 0.000 0.459 17 V N 5.168 125.136 119.914 0.090 0.000 2.454 17 V HA 0.160 4.280 4.120 0.000 0.000 0.267 17 V C -0.580 175.683 176.094 0.282 0.000 0.993 17 V CA -0.564 61.857 62.300 0.203 0.000 0.836 17 V CB 0.530 32.454 31.823 0.168 0.000 1.055 17 V HN 0.699 nan 8.190 nan 0.000 0.452 18 F N 5.089 125.238 119.950 0.330 0.000 2.677 18 F HA 0.261 4.788 4.527 0.000 0.000 0.358 18 F C 0.998 176.884 175.800 0.143 0.000 1.266 18 F CA -0.564 57.401 58.000 -0.058 0.000 1.262 18 F CB -0.065 38.684 39.000 -0.417 0.000 1.684 18 F HN 0.427 nan 8.300 nan 0.000 0.671 19 L N 1.585 123.064 121.223 0.427 0.000 2.540 19 L HA 0.299 4.639 4.340 0.000 0.000 0.276 19 L C 0.124 177.243 176.870 0.415 0.000 1.212 19 L CA 0.182 55.311 54.840 0.482 0.000 0.893 19 L CB 0.185 42.580 42.059 0.560 0.000 1.138 19 L HN 0.384 nan 8.230 nan 0.000 0.491 20 R N 2.404 122.907 120.500 0.004 0.000 2.725 20 R HA 0.523 4.863 4.340 0.000 0.000 0.277 20 R C -2.562 172.913 176.300 -1.375 0.000 0.987 20 R CA -2.076 53.714 56.100 -0.517 0.000 0.901 20 R CB 2.128 32.279 30.300 -0.248 0.000 1.207 20 R HN 0.382 nan 8.270 nan 0.000 0.463 21 P HA 0.029 nan 4.420 nan 0.000 0.271 21 P C -0.051 176.924 177.300 -0.542 0.000 1.228 21 P CA 0.554 62.967 63.100 -1.144 0.000 0.797 21 P CB 0.502 31.912 31.700 -0.483 0.000 0.914 22 G N -0.189 108.459 108.800 -0.253 0.000 2.357 22 G HA2 -0.105 3.855 3.960 0.000 0.000 0.289 22 G HA3 -0.105 3.855 3.960 0.000 0.000 0.289 22 G C 0.495 175.390 174.900 -0.009 0.000 1.302 22 G CA -0.037 44.997 45.100 -0.110 0.000 0.936 22 G HN 0.519 nan 8.290 nan 0.000 0.513 23 N N 0.045 118.748 118.700 0.005 0.000 2.002 23 N HA 0.015 4.755 4.740 0.000 0.000 0.199 23 N C 1.675 177.225 175.510 0.067 0.000 1.067 23 N CA 4.020 57.091 53.050 0.035 0.000 0.870 23 N CB -0.391 38.112 38.487 0.026 0.000 1.073 23 N HN 1.755 nan 8.380 nan 0.000 0.432 24 G N -0.048 108.793 108.800 0.069 0.000 4.359 24 G HA2 -0.027 3.933 3.960 0.000 0.000 0.184 24 G HA3 -0.027 3.933 3.960 0.000 0.000 0.184 24 G C -0.554 174.397 174.900 0.084 0.000 1.095 24 G CA 0.394 45.551 45.100 0.096 0.000 0.970 24 G HN 0.669 nan 8.290 nan 0.000 0.317 25 K N 0.836 121.273 120.400 0.062 0.000 2.402 25 K HA 0.475 4.795 4.320 0.000 0.000 0.265 25 K C -0.427 176.210 176.600 0.062 0.000 0.978 25 K CA 0.064 56.387 56.287 0.059 0.000 0.913 25 K CB 0.954 33.489 32.500 0.059 0.000 0.954 25 K HN 0.408 nan 8.250 nan 0.000 0.511 26 V N 0.335 120.288 119.914 0.064 0.000 2.971 26 V HA 0.312 4.432 4.120 0.000 0.000 0.309 26 V C -0.645 175.477 176.094 0.047 0.000 1.130 26 V CA -1.102 61.232 62.300 0.056 0.000 0.964 26 V CB 2.213 34.073 31.823 0.062 0.000 1.029 26 V HN 0.999 nan 8.190 nan 0.000 0.427 27 T N 2.069 116.634 114.554 0.019 0.000 2.922 27 T HA 0.523 4.873 4.350 0.000 0.000 0.285 27 T C -0.188 174.471 174.700 -0.069 0.000 1.005 27 T CA -0.417 61.676 62.100 -0.013 0.000 1.061 27 T CB 1.709 70.564 68.868 -0.022 0.000 1.007 27 T HN 0.434 nan 8.240 nan 0.000 0.502 28 V N 3.766 123.606 119.914 -0.123 0.000 2.259 28 V HA 0.219 4.339 4.120 0.000 0.000 0.267 28 V C 0.232 176.157 176.094 -0.281 0.000 1.051 28 V CA -0.711 61.461 62.300 -0.213 0.000 0.830 28 V CB -0.412 31.270 31.823 -0.234 0.000 1.080 28 V HN 0.994 nan 8.190 nan 0.000 0.467 29 N N 3.452 122.019 118.700 -0.221 0.000 2.690 29 N HA -0.235 4.505 4.740 0.000 0.000 0.249 29 N C 1.059 176.480 175.510 -0.148 0.000 1.125 29 N CA 1.761 54.711 53.050 -0.166 0.000 0.794 29 N CB -1.078 37.300 38.487 -0.182 0.000 1.152 29 N HN 1.178 nan 8.380 nan 0.000 0.571 30 G N -1.784 106.924 108.800 -0.153 0.000 2.273 30 G HA2 -0.173 3.787 3.960 0.000 0.000 0.162 30 G HA3 -0.173 3.787 3.960 0.000 0.000 0.162 30 G C -0.442 174.363 174.900 -0.157 0.000 1.006 30 G CA -0.078 44.947 45.100 -0.125 0.000 0.704 30 G HN 0.367 nan 8.290 nan 0.000 0.487 31 Q N 1.355 121.013 119.800 -0.237 0.000 2.891 31 Q HA 0.246 4.586 4.340 0.000 0.000 0.242 31 Q C -1.101 174.828 176.000 -0.118 0.000 0.959 31 Q CA -0.745 54.918 55.803 -0.233 0.000 0.707 31 Q CB 1.606 30.024 28.738 -0.535 0.000 1.283 31 Q HN 0.368 nan 8.270 nan 0.000 0.480 32 D N 0.807 121.193 120.400 -0.024 0.000 2.478 32 D HA -0.101 4.539 4.640 0.000 0.000 0.234 32 D C 0.495 176.874 176.300 0.132 0.000 1.154 32 D CA 0.330 54.362 54.000 0.054 0.000 0.874 32 D CB 0.672 41.508 40.800 0.061 0.000 1.198 32 D HN 0.405 nan 8.370 nan 0.000 0.455 33 F N 3.434 123.404 119.950 0.032 0.000 2.154 33 F HA -0.267 4.260 4.527 0.000 0.000 0.301 33 F C 1.950 177.800 175.800 0.083 0.000 1.087 33 F CA 1.489 59.526 58.000 0.062 0.000 1.274 33 F CB -0.019 39.017 39.000 0.060 0.000 1.009 33 F HN 0.420 nan 8.300 nan 0.000 0.485 34 N N 0.144 118.995 118.700 0.252 0.000 2.519 34 N HA -0.168 4.572 4.740 0.000 0.000 0.186 34 N C 1.029 176.578 175.510 0.065 0.000 1.062 34 N CA 1.305 54.450 53.050 0.157 0.000 0.910 34 N CB -0.165 38.403 38.487 0.134 0.000 0.958 34 N HN 0.444 nan 8.380 nan 0.000 0.445 35 E N -1.603 118.628 120.200 0.052 0.000 2.846 35 E HA 0.103 4.453 4.350 0.000 0.000 0.211 35 E C -0.159 176.489 176.600 0.079 0.000 0.975 35 E CA -0.301 56.123 56.400 0.041 0.000 1.211 35 E CB 0.245 29.966 29.700 0.034 0.000 1.052 35 E HN 0.144 nan 8.360 nan 0.000 0.487 36 Y N -0.359 119.852 120.300 -0.148 0.000 3.131 36 Y HA 0.388 4.938 4.550 0.000 0.000 0.163 36 Y C -0.596 175.225 175.900 -0.131 0.000 0.886 36 Y CA -0.693 57.301 58.100 -0.176 0.000 1.800 36 Y CB 0.023 38.300 38.460 -0.306 0.000 1.321 36 Y HN -0.129 nan 8.280 nan 0.000 0.387 37 F N 4.193 123.685 119.950 -0.762 0.000 2.531 37 F HA 0.046 4.573 4.527 0.000 0.000 0.340 37 F C 0.792 176.148 175.800 -0.740 0.000 1.247 37 F CA -0.045 57.392 58.000 -0.939 0.000 1.027 37 F CB -0.117 38.183 39.000 -1.167 0.000 1.241 37 F HN 0.284 nan 8.300 nan 0.000 0.622 38 Q N 3.812 123.471 119.800 -0.235 0.000 2.426 38 Q HA 0.027 4.367 4.340 0.000 0.000 0.253 38 Q C 1.242 177.156 176.000 -0.143 0.000 1.313 38 Q CA 0.473 56.181 55.803 -0.159 0.000 0.902 38 Q CB -0.043 28.640 28.738 -0.092 0.000 1.563 38 Q HN 0.931 nan 8.270 nan 0.000 0.517 39 G N 4.100 112.826 108.800 -0.122 0.000 2.380 39 G HA2 -0.289 3.671 3.960 0.000 0.000 0.298 39 G HA3 -0.289 3.671 3.960 0.000 0.000 0.298 39 G C 0.218 175.114 174.900 -0.005 0.000 0.989 39 G CA 0.210 45.315 45.100 0.008 0.000 0.836 39 G HN 0.668 nan 8.290 nan 0.000 0.511 40 L N 0.311 121.477 121.223 -0.096 0.000 2.791 40 L HA -0.035 4.305 4.340 0.000 0.000 0.276 40 L C 2.339 179.200 176.870 -0.014 0.000 1.136 40 L CA -0.071 54.690 54.840 -0.133 0.000 1.008 40 L CB -0.134 41.706 42.059 -0.364 0.000 1.348 40 L HN 0.097 nan 8.230 nan 0.000 0.476 41 V N 3.629 123.531 119.914 -0.020 0.000 2.256 41 V HA -0.428 3.692 4.120 0.000 0.000 0.256 41 V C 2.504 178.610 176.094 0.019 0.000 1.060 41 V CA 2.154 64.457 62.300 0.005 0.000 1.081 41 V CB -0.657 31.157 31.823 -0.016 0.000 0.709 41 V HN 0.874 nan 8.190 nan 0.000 0.471 42 R N 0.404 120.898 120.500 -0.010 0.000 2.070 42 R HA -0.089 4.251 4.340 0.000 0.000 0.233 42 R C 2.487 178.804 176.300 0.029 0.000 1.137 42 R CA 1.736 57.835 56.100 -0.001 0.000 0.945 42 R CB -1.622 28.665 30.300 -0.022 0.000 0.845 42 R HN 0.614 nan 8.270 nan 0.000 0.430 43 A N 1.371 124.207 122.820 0.026 0.000 1.929 43 A HA -0.233 4.087 4.320 0.000 0.000 0.221 43 A C 2.550 180.279 177.584 0.242 0.000 1.211 43 A CA 2.639 54.776 52.037 0.166 0.000 0.657 43 A CB -0.997 18.067 19.000 0.106 0.000 0.827 43 A HN 0.148 nan 8.150 nan 0.000 0.462 44 V N -0.322 119.743 119.914 0.251 0.000 2.282 44 V HA -0.304 3.816 4.120 0.000 0.000 0.249 44 V C 2.968 178.967 176.094 -0.159 0.000 1.057 44 V CA 2.140 64.391 62.300 -0.082 0.000 1.032 44 V CB -1.646 30.219 31.823 0.071 0.000 0.645 44 V HN 0.690 nan 8.190 nan 0.000 0.447 45 A N 0.343 123.124 122.820 -0.065 0.000 2.093 45 A HA -0.198 4.122 4.320 0.000 0.000 0.222 45 A C 2.431 179.951 177.584 -0.106 0.000 1.162 45 A CA 2.089 54.072 52.037 -0.090 0.000 0.655 45 A CB -0.884 18.082 19.000 -0.056 0.000 0.805 45 A HN 0.762 nan 8.150 nan 0.000 0.461 46 A N 0.010 122.783 122.820 -0.078 0.000 2.067 46 A HA -0.126 4.194 4.320 0.000 0.000 0.224 46 A C 1.730 179.264 177.584 -0.082 0.000 1.172 46 A CA 1.721 53.726 52.037 -0.053 0.000 0.662 46 A CB -0.798 18.192 19.000 -0.016 0.000 0.814 46 A HN 1.311 nan 8.150 nan 0.000 0.468 47 L N -4.721 116.424 121.223 -0.130 0.000 3.141 47 L HA 0.563 4.903 4.340 0.000 0.000 0.267 47 L C 0.917 177.708 176.870 -0.131 0.000 1.281 47 L CA -0.022 54.749 54.840 -0.115 0.000 1.037 47 L CB 0.310 42.296 42.059 -0.121 0.000 1.407 47 L HN -0.015 nan 8.230 nan 0.000 0.566 48 E N 2.177 122.275 120.200 -0.170 0.000 2.108 48 E HA -0.170 4.180 4.350 0.000 0.000 0.203 48 E C -0.514 175.978 176.600 -0.181 0.000 1.022 48 E CA 2.634 58.901 56.400 -0.221 0.000 0.823 48 E CB -0.933 28.533 29.700 -0.391 0.000 0.744 48 E HN 0.549 nan 8.360 nan 0.000 0.456 49 P HA -0.165 nan 4.420 nan 0.000 0.216 49 P C 1.456 178.704 177.300 -0.087 0.000 1.153 49 P CA 1.162 64.197 63.100 -0.108 0.000 0.848 49 P CB -0.026 31.631 31.700 -0.071 0.000 0.787 50 L N -0.833 120.346 121.223 -0.072 0.000 2.081 50 L HA -0.200 4.140 4.340 0.000 0.000 0.212 50 L C 2.957 179.792 176.870 -0.058 0.000 1.080 50 L CA 1.761 56.570 54.840 -0.051 0.000 0.754 50 L CB -0.597 41.438 42.059 -0.041 0.000 0.893 50 L HN -0.079 nan 8.230 nan 0.000 0.433 51 R N -0.546 119.909 120.500 -0.076 0.000 2.075 51 R HA -0.077 4.263 4.340 0.000 0.000 0.232 51 R C 2.345 178.603 176.300 -0.070 0.000 1.126 51 R CA 1.320 57.378 56.100 -0.070 0.000 0.963 51 R CB -0.563 29.688 30.300 -0.083 0.000 0.858 51 R HN 0.367 nan 8.270 nan 0.000 0.435 52 A N 0.646 123.415 122.820 -0.085 0.000 1.825 52 A HA -0.118 4.202 4.320 0.000 0.000 0.214 52 A C 2.184 179.715 177.584 -0.089 0.000 1.206 52 A CA 1.685 53.672 52.037 -0.083 0.000 0.609 52 A CB -1.073 17.873 19.000 -0.091 0.000 0.851 52 A HN 0.206 nan 8.150 nan 0.000 0.445 53 V N -2.303 117.546 119.914 -0.109 0.000 3.140 53 V HA -0.126 3.994 4.120 0.000 0.000 0.269 53 V C 0.261 176.291 176.094 -0.107 0.000 1.149 53 V CA 1.672 63.882 62.300 -0.150 0.000 1.162 53 V CB -1.362 30.346 31.823 -0.192 0.000 0.756 53 V HN 0.637 nan 8.190 nan 0.000 0.523 54 D N -0.885 119.474 120.400 -0.068 0.000 2.983 54 D HA -0.265 4.375 4.640 0.000 0.000 0.225 54 D C 1.118 177.410 176.300 -0.013 0.000 1.174 54 D CA 1.232 55.209 54.000 -0.038 0.000 0.831 54 D CB -1.304 39.475 40.800 -0.035 0.000 1.104 54 D HN 0.839 nan 8.370 nan 0.000 0.421 55 A N 0.112 122.926 122.820 -0.011 0.000 3.051 55 A HA 0.387 4.707 4.320 0.000 0.000 0.187 55 A C 1.943 179.554 177.584 0.045 0.000 1.690 55 A CA 1.237 53.293 52.037 0.032 0.000 0.677 55 A CB -0.405 18.618 19.000 0.040 0.000 1.164 55 A HN 0.432 nan 8.150 nan 0.000 0.473 56 L N -2.529 118.727 121.223 0.054 0.000 3.783 56 L HA -0.282 4.058 4.340 0.000 0.000 0.053 56 L C 1.231 178.158 176.870 0.094 0.000 4.185 56 L CA 1.410 56.287 54.840 0.062 0.000 0.841 56 L CB -1.467 40.607 42.059 0.025 0.000 3.418 56 L HN 0.882 nan 8.230 nan 0.000 0.835 57 G N -0.220 108.623 108.800 0.072 0.000 2.789 57 G HA2 0.262 4.222 3.960 0.000 0.000 0.281 57 G HA3 0.262 4.222 3.960 0.000 0.000 0.281 57 G C 0.654 175.616 174.900 0.103 0.000 0.708 57 G CA 0.702 45.849 45.100 0.078 0.000 2.067 57 G HN 0.584 nan 8.290 nan 0.000 0.554 58 R N 0.347 120.939 120.500 0.154 0.000 2.554 58 R HA 0.115 4.455 4.340 0.000 0.000 0.121 58 R C -0.446 176.056 176.300 0.337 0.000 0.888 58 R CA -0.174 56.048 56.100 0.204 0.000 2.274 58 R CB 0.194 30.610 30.300 0.194 0.000 1.574 58 R HN 0.389 nan 8.270 nan 0.000 0.511 59 F N 0.687 120.674 119.950 0.063 0.000 3.124 59 F HA 0.537 5.064 4.527 0.000 0.000 0.280 59 F C -0.932 174.897 175.800 0.047 0.000 1.519 59 F CA -0.456 57.578 58.000 0.056 0.000 0.994 59 F CB 1.221 40.264 39.000 0.071 0.000 1.823 59 F HN -0.175 nan 8.300 nan 0.000 0.390 60 D N 0.388 120.875 120.400 0.144 0.000 2.369 60 D HA 0.328 4.968 4.640 0.000 0.000 0.185 60 D C -0.683 175.684 176.300 0.112 0.000 1.253 60 D CA -0.006 54.032 54.000 0.063 0.000 1.107 60 D CB 0.996 41.767 40.800 -0.048 0.000 1.588 60 D HN 0.620 nan 8.370 nan 0.000 0.561 61 A N 1.678 124.622 122.820 0.206 0.000 2.238 61 A HA 0.380 4.700 4.320 0.000 0.000 0.276 61 A C -0.392 177.336 177.584 0.241 0.000 1.464 61 A CA 0.404 52.590 52.037 0.248 0.000 0.835 61 A CB 0.210 19.337 19.000 0.212 0.000 1.277 61 A HN 0.544 nan 8.150 nan 0.000 0.534 62 Y N -1.667 118.702 120.300 0.115 0.000 2.470 62 Y HA 0.649 5.199 4.550 0.000 0.000 0.341 62 Y C -1.236 174.702 175.900 0.064 0.000 1.021 62 Y CA -1.233 56.923 58.100 0.094 0.000 1.025 62 Y CB 1.360 39.919 38.460 0.166 0.000 1.266 62 Y HN 0.479 nan 8.280 nan 0.000 0.448 63 I N 5.781 125.908 120.570 -0.739 0.000 2.447 63 I HA 0.535 4.705 4.170 0.000 0.000 0.287 63 I C -1.061 174.629 176.117 -0.712 0.000 1.023 63 I CA -0.538 60.410 61.300 -0.586 0.000 1.083 63 I CB 2.264 40.117 38.000 -0.244 0.000 1.245 63 I HN 0.718 nan 8.210 nan 0.000 0.434 64 T N 4.678 118.918 114.554 -0.524 0.000 4.009 64 T HA 0.142 4.492 4.350 0.000 0.000 0.323 64 T C -0.793 173.840 174.700 -0.111 0.000 0.760 64 T CA -0.293 61.639 62.100 -0.280 0.000 0.987 64 T CB 1.492 70.240 68.868 -0.199 0.000 1.070 64 T HN 0.281 nan 8.240 nan 0.000 0.471 65 V N 3.528 123.411 119.914 -0.051 0.000 2.743 65 V HA 0.875 4.995 4.120 0.000 0.000 0.301 65 V C -0.119 175.993 176.094 0.030 0.000 1.057 65 V CA -0.336 61.969 62.300 0.010 0.000 1.006 65 V CB 1.484 33.339 31.823 0.053 0.000 1.024 65 V HN 0.771 nan 8.190 nan 0.000 0.473 66 R N 3.464 123.988 120.500 0.040 0.000 2.707 66 R HA 0.599 4.939 4.340 0.000 0.000 0.272 66 R C -0.272 176.055 176.300 0.044 0.000 1.011 66 R CA 0.439 56.565 56.100 0.043 0.000 0.893 66 R CB 1.668 31.994 30.300 0.043 0.000 1.233 66 R HN 1.633 nan 8.270 nan 0.000 0.464 67 G N 0.789 109.615 108.800 0.043 0.000 2.819 67 G HA2 0.197 4.157 3.960 0.000 0.000 0.682 67 G HA3 0.197 4.157 3.960 0.000 0.000 0.682 67 G C 0.372 175.297 174.900 0.042 0.000 1.481 67 G CA 0.050 45.173 45.100 0.039 0.000 0.904 67 G HN 1.510 nan 8.290 nan 0.000 0.563 68 G N -0.671 108.151 108.800 0.036 0.000 2.726 68 G HA2 0.421 4.381 3.960 0.000 0.000 0.261 68 G HA3 0.421 4.381 3.960 0.000 0.000 0.261 68 G C 1.092 176.016 174.900 0.039 0.000 1.352 68 G CA 0.805 45.926 45.100 0.035 0.000 0.906 68 G HN 2.546 nan 8.290 nan 0.000 0.566 69 G N -1.155 107.667 108.800 0.036 0.000 2.420 69 G HA2 0.524 4.484 3.960 0.000 0.000 0.284 69 G HA3 0.524 4.484 3.960 0.000 0.000 0.284 69 G C 0.916 175.844 174.900 0.047 0.000 1.177 69 G CA 0.372 45.494 45.100 0.036 0.000 0.841 69 G HN 0.799 nan 8.290 nan 0.000 0.527 70 K N 0.708 121.142 120.400 0.056 0.000 2.127 70 K HA -0.194 4.126 4.320 0.000 0.000 0.208 70 K C 2.782 179.414 176.600 0.053 0.000 1.047 70 K CA 1.814 58.149 56.287 0.081 0.000 0.927 70 K CB -0.051 32.497 32.500 0.080 0.000 0.716 70 K HN 0.462 nan 8.250 nan 0.000 0.450 71 S N -0.027 115.682 115.700 0.015 0.000 2.356 71 S HA -0.107 4.363 4.470 0.000 0.000 0.223 71 S C 1.901 176.519 174.600 0.030 0.000 1.032 71 S CA 1.536 59.739 58.200 0.006 0.000 1.005 71 S CB -0.291 62.904 63.200 -0.007 0.000 0.867 71 S HN 0.479 nan 8.310 nan 0.000 0.449 72 G N -0.298 108.522 108.800 0.033 0.000 2.956 72 G HA2 0.099 4.059 3.960 0.000 0.000 0.207 72 G HA3 0.099 4.059 3.960 0.000 0.000 0.207 72 G C 1.236 176.166 174.900 0.050 0.000 1.162 72 G CA -0.039 45.083 45.100 0.037 0.000 0.796 72 G HN 0.581 nan 8.290 nan 0.000 0.527 73 Q N -0.686 119.153 119.800 0.066 0.000 2.390 73 Q HA 0.241 4.581 4.340 0.000 0.000 0.216 73 Q C 2.305 178.366 176.000 0.102 0.000 0.916 73 Q CA -0.029 55.825 55.803 0.084 0.000 0.911 73 Q CB 0.208 29.010 28.738 0.106 0.000 1.035 73 Q HN 0.495 nan 8.270 nan 0.000 0.541 74 I N 1.895 122.535 120.570 0.116 0.000 2.614 74 I HA -0.227 3.943 4.170 0.000 0.000 0.258 74 I C 0.971 177.140 176.117 0.088 0.000 1.189 74 I CA 0.900 62.280 61.300 0.133 0.000 1.462 74 I CB -0.172 37.906 38.000 0.131 0.000 1.092 74 I HN 0.151 nan 8.210 nan 0.000 0.442 75 D N 1.478 121.921 120.400 0.071 0.000 2.333 75 D HA 0.037 4.677 4.640 0.000 0.000 0.208 75 D C 1.650 177.984 176.300 0.058 0.000 0.984 75 D CA 0.496 54.535 54.000 0.064 0.000 0.873 75 D CB 0.030 40.867 40.800 0.061 0.000 0.935 75 D HN 0.258 nan 8.370 nan 0.000 0.521 76 A N 0.663 123.517 122.820 0.056 0.000 2.604 76 A HA 0.231 4.551 4.320 0.000 0.000 0.248 76 A C 1.437 179.048 177.584 0.044 0.000 1.466 76 A CA 0.052 52.117 52.037 0.046 0.000 1.222 76 A CB -1.006 18.021 19.000 0.045 0.000 0.945 76 A HN 0.181 nan 8.150 nan 0.000 0.600 77 I N -1.634 118.963 120.570 0.046 0.000 4.033 77 I HA 0.027 4.197 4.170 0.000 0.000 0.296 77 I C 1.376 177.513 176.117 0.034 0.000 1.210 77 I CA -0.057 61.267 61.300 0.040 0.000 1.341 77 I CB -0.018 38.005 38.000 0.038 0.000 1.369 77 I HN 0.034 nan 8.210 nan 0.000 0.453 78 K N 1.578 122.002 120.400 0.040 0.000 2.442 78 K HA -0.033 4.287 4.320 0.000 0.000 0.199 78 K C 1.793 178.419 176.600 0.043 0.000 1.044 78 K CA 1.061 57.376 56.287 0.045 0.000 0.941 78 K CB -0.167 32.383 32.500 0.083 0.000 0.759 78 K HN 0.298 nan 8.250 nan 0.000 0.472 79 L N -0.300 120.944 121.223 0.034 0.000 2.121 79 L HA 0.063 4.403 4.340 0.000 0.000 0.200 79 L C 2.461 179.335 176.870 0.006 0.000 1.077 79 L CA 1.774 56.627 54.840 0.021 0.000 0.766 79 L CB -1.827 40.242 42.059 0.016 0.000 0.931 79 L HN 0.208 nan 8.230 nan 0.000 0.452 80 G N 0.376 109.179 108.800 0.005 0.000 2.442 80 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 80 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 80 G C 1.731 176.637 174.900 0.010 0.000 1.141 80 G CA 0.801 45.897 45.100 -0.007 0.000 0.763 80 G HN 0.270 nan 8.290 nan 0.000 0.554 81 I N 1.466 122.052 120.570 0.026 0.000 2.053 81 I HA -0.314 3.856 4.170 0.000 0.000 0.236 81 I C 3.316 179.450 176.117 0.029 0.000 1.038 81 I CA 1.528 62.847 61.300 0.031 0.000 1.304 81 I CB -0.422 37.592 38.000 0.023 0.000 1.023 81 I HN 0.252 nan 8.210 nan 0.000 0.395 82 A N 0.325 123.159 122.820 0.023 0.000 1.978 82 A HA -0.175 4.145 4.320 0.000 0.000 0.220 82 A C 2.124 179.712 177.584 0.008 0.000 1.170 82 A CA 1.365 53.415 52.037 0.022 0.000 0.636 82 A CB -0.521 18.491 19.000 0.021 0.000 0.810 82 A HN 0.338 nan 8.150 nan 0.000 0.448 83 R N -0.849 119.645 120.500 -0.010 0.000 2.328 83 R HA 0.225 4.565 4.340 0.000 0.000 0.206 83 R C 1.085 177.361 176.300 -0.040 0.000 0.990 83 R CA 0.814 56.889 56.100 -0.043 0.000 1.085 83 R CB -0.361 29.889 30.300 -0.083 0.000 0.998 83 R HN 0.592 nan 8.270 nan 0.000 0.484 84 A N 0.026 122.853 122.820 0.012 0.000 1.749 84 A HA 0.055 4.375 4.320 0.000 0.000 0.187 84 A C 1.579 179.210 177.584 0.079 0.000 1.742 84 A CA -0.324 51.751 52.037 0.064 0.000 1.133 84 A CB -0.514 18.541 19.000 0.092 0.000 0.996 84 A HN 0.193 nan 8.150 nan 0.000 0.585 85 L N 0.911 122.175 121.223 0.069 0.000 2.129 85 L HA -0.113 4.227 4.340 0.000 0.000 0.212 85 L C 1.527 178.450 176.870 0.088 0.000 1.087 85 L CA 2.226 57.127 54.840 0.102 0.000 0.757 85 L CB -0.027 42.105 42.059 0.121 0.000 0.896 85 L HN 0.200 nan 8.230 nan 0.000 0.434 86 V N -0.712 119.234 119.914 0.055 0.000 3.608 86 V HA -0.010 4.110 4.120 0.000 0.000 0.269 86 V C 2.023 178.096 176.094 -0.034 0.000 1.245 86 V CA 0.714 63.028 62.300 0.022 0.000 1.138 86 V CB -0.085 31.753 31.823 0.025 0.000 0.841 86 V HN 0.500 nan 8.190 nan 0.000 0.451 87 Q N -0.504 119.280 119.800 -0.026 0.000 2.019 87 Q HA -0.054 4.286 4.340 0.000 0.000 0.195 87 Q C 2.239 178.164 176.000 -0.126 0.000 0.981 87 Q CA 1.277 57.038 55.803 -0.070 0.000 0.832 87 Q CB -0.355 28.365 28.738 -0.030 0.000 0.902 87 Q HN 0.579 nan 8.270 nan 0.000 0.461 88 Y N 2.058 122.244 120.300 -0.192 0.000 2.081 88 Y HA -0.193 4.357 4.550 0.000 0.000 0.280 88 Y C 0.184 175.945 175.900 -0.230 0.000 1.163 88 Y CA 1.444 59.419 58.100 -0.209 0.000 1.135 88 Y CB -0.237 38.197 38.460 -0.043 0.000 0.970 88 Y HN 0.025 nan 8.280 nan 0.000 0.498 89 N N 2.064 120.498 118.700 -0.444 0.000 2.699 89 N HA 0.188 4.928 4.740 0.000 0.000 0.232 89 N C -2.020 173.288 175.510 -0.336 0.000 1.027 89 N CA -1.696 50.956 53.050 -0.663 0.000 0.920 89 N CB 1.188 39.020 38.487 -1.092 0.000 1.148 89 N HN 0.211 nan 8.380 nan 0.000 0.509 90 P HA -0.155 nan 4.420 nan 0.000 0.216 90 P C 0.672 177.929 177.300 -0.071 0.000 1.153 90 P CA 1.140 64.159 63.100 -0.136 0.000 0.848 90 P CB 0.492 32.110 31.700 -0.136 0.000 0.787 91 D N -0.858 119.488 120.400 -0.090 0.000 2.263 91 D HA -0.174 4.466 4.640 0.000 0.000 0.208 91 D C 1.183 177.582 176.300 0.165 0.000 0.971 91 D CA 0.530 54.538 54.000 0.012 0.000 0.867 91 D CB -0.827 39.971 40.800 -0.003 0.000 0.929 91 D HN 0.268 nan 8.370 nan 0.000 0.492 92 Y N -0.233 120.021 120.300 -0.077 0.000 2.544 92 Y HA 0.080 4.630 4.550 0.000 0.000 0.356 92 Y C 1.987 177.861 175.900 -0.043 0.000 1.173 92 Y CA -0.525 57.539 58.100 -0.060 0.000 1.318 92 Y CB 0.102 38.521 38.460 -0.069 0.000 1.207 92 Y HN -0.054 nan 8.280 nan 0.000 0.490 93 R N -0.284 120.277 120.500 0.101 0.000 2.206 93 R HA 0.044 4.384 4.340 0.000 0.000 0.198 93 R C 2.314 178.628 176.300 0.023 0.000 0.986 93 R CA 0.789 56.916 56.100 0.046 0.000 1.029 93 R CB 0.064 30.379 30.300 0.025 0.000 0.966 93 R HN 0.347 nan 8.270 nan 0.000 0.487 94 A N 1.649 124.481 122.820 0.020 0.000 1.883 94 A HA -0.167 4.153 4.320 0.000 0.000 0.217 94 A C 1.540 179.118 177.584 -0.010 0.000 1.186 94 A CA 1.414 53.453 52.037 0.003 0.000 0.624 94 A CB -0.176 18.825 19.000 0.002 0.000 0.822 94 A HN 0.115 nan 8.150 nan 0.000 0.444 95 K N -0.518 119.863 120.400 -0.032 0.000 2.525 95 K HA 0.091 4.411 4.320 0.000 0.000 0.192 95 K C 1.503 178.086 176.600 -0.028 0.000 1.029 95 K CA 0.318 56.576 56.287 -0.048 0.000 1.029 95 K CB -0.412 32.026 32.500 -0.104 0.000 0.814 95 K HN 0.459 nan 8.250 nan 0.000 0.503 96 L N 1.491 122.709 121.223 -0.009 0.000 2.068 96 L HA -0.032 4.308 4.340 0.000 0.000 0.204 96 L C 1.920 178.808 176.870 0.031 0.000 1.076 96 L CA 1.679 56.526 54.840 0.012 0.000 0.753 96 L CB -0.204 41.867 42.059 0.021 0.000 0.910 96 L HN -0.140 nan 8.230 nan 0.000 0.439 97 K N 0.120 120.533 120.400 0.022 0.000 2.074 97 K HA -0.132 4.188 4.320 0.000 0.000 0.209 97 K C 0.063 176.684 176.600 0.034 0.000 1.048 97 K CA 1.807 58.109 56.287 0.024 0.000 0.926 97 K CB -1.854 30.653 32.500 0.011 0.000 0.713 97 K HN 0.344 nan 8.250 nan 0.000 0.444 98 P HA -0.158 nan 4.420 nan 0.000 0.218 98 P C 1.278 178.634 177.300 0.092 0.000 1.146 98 P CA 0.976 64.101 63.100 0.042 0.000 0.820 98 P CB 0.176 31.890 31.700 0.024 0.000 0.778 99 L N -2.839 118.465 121.223 0.135 0.000 2.265 99 L HA 0.222 4.562 4.340 0.000 0.000 0.195 99 L C 2.047 179.091 176.870 0.290 0.000 1.083 99 L CA 1.998 57.032 54.840 0.323 0.000 0.798 99 L CB -2.003 40.221 42.059 0.275 0.000 0.989 99 L HN 0.145 nan 8.230 nan 0.000 0.472 100 G N -0.308 108.594 108.800 0.171 0.000 2.186 100 G HA2 -0.356 3.604 3.960 0.000 0.000 0.266 100 G HA3 -0.356 3.604 3.960 0.000 0.000 0.266 100 G C 0.877 175.813 174.900 0.060 0.000 0.982 100 G CA 0.742 45.884 45.100 0.070 0.000 0.670 100 G HN 0.276 nan 8.290 nan 0.000 0.533 101 F N 0.474 120.418 119.950 -0.009 0.000 2.529 101 F HA 0.077 4.604 4.527 0.000 0.000 0.297 101 F C 2.379 178.176 175.800 -0.005 0.000 1.114 101 F CA 1.340 59.336 58.000 -0.008 0.000 1.467 101 F CB -0.152 38.843 39.000 -0.009 0.000 1.096 101 F HN 0.390 nan 8.300 nan 0.000 0.586 102 L N -1.419 119.891 121.223 0.145 0.000 2.713 102 L HA 0.135 4.475 4.340 0.000 0.000 0.245 102 L C 0.159 177.053 176.870 0.040 0.000 1.169 102 L CA 0.179 55.069 54.840 0.082 0.000 0.962 102 L CB -1.477 40.618 42.059 0.061 0.000 1.161 102 L HN -0.191 nan 8.230 nan 0.000 0.427 103 T N 1.502 116.068 114.554 0.020 0.000 2.910 103 T HA 0.156 4.506 4.350 0.000 0.000 0.323 103 T C 0.385 175.084 174.700 -0.002 0.000 1.091 103 T CA -0.423 61.673 62.100 -0.006 0.000 0.960 103 T CB 0.544 69.388 68.868 -0.040 0.000 1.024 103 T HN 0.231 nan 8.240 nan 0.000 0.509 104 R N 4.026 124.531 120.500 0.008 0.000 2.357 104 R HA -0.009 4.331 4.340 0.000 0.000 0.330 104 R C -0.881 175.420 176.300 0.002 0.000 1.102 104 R CA -0.225 55.882 56.100 0.012 0.000 0.974 104 R CB -0.125 30.185 30.300 0.016 0.000 1.002 104 R HN 0.512 nan 8.270 nan 0.000 0.463 105 D N 4.298 124.696 120.400 -0.003 0.000 2.412 105 D HA -0.023 4.617 4.640 0.000 0.000 0.257 105 D C 0.769 177.067 176.300 -0.002 0.000 1.217 105 D CA 0.298 54.293 54.000 -0.009 0.000 0.897 105 D CB 1.235 42.026 40.800 -0.015 0.000 1.132 105 D HN 0.574 nan 8.370 nan 0.000 0.493 106 A N 4.158 126.976 122.820 -0.003 0.000 2.263 106 A HA -0.144 4.176 4.320 0.000 0.000 0.205 106 A C 0.825 178.409 177.584 0.001 0.000 1.226 106 A CA 0.063 52.101 52.037 0.001 0.000 0.810 106 A CB -0.345 18.655 19.000 0.000 0.000 0.784 106 A HN 0.443 nan 8.150 nan 0.000 0.486 107 R N 0.161 120.661 120.500 -0.001 0.000 2.474 107 R HA 0.294 4.634 4.340 0.000 0.000 0.339 107 R C -0.931 175.371 176.300 0.002 0.000 1.033 107 R CA 0.023 56.123 56.100 -0.001 0.000 0.997 107 R CB -0.092 30.206 30.300 -0.003 0.000 0.963 107 R HN 0.138 nan 8.270 nan 0.000 0.438 108 V N 2.901 122.816 119.914 0.003 0.000 2.962 108 V HA 0.171 4.291 4.120 0.000 0.000 0.313 108 V C 0.241 176.338 176.094 0.004 0.000 1.099 108 V CA -1.209 61.094 62.300 0.005 0.000 0.971 108 V CB 2.458 34.285 31.823 0.007 0.000 1.028 108 V HN 0.397 nan 8.190 nan 0.000 0.430 109 V N 2.687 122.603 119.914 0.005 0.000 2.486 109 V HA -0.024 4.096 4.120 0.000 0.000 0.290 109 V C 0.859 176.956 176.094 0.004 0.000 0.991 109 V CA 0.509 62.811 62.300 0.004 0.000 1.142 109 V CB -0.558 31.268 31.823 0.005 0.000 0.926 109 V HN 0.956 nan 8.190 nan 0.000 0.472 110 E N 4.741 124.942 120.200 0.002 0.000 2.468 110 E HA 0.002 4.352 4.350 0.000 0.000 0.263 110 E C 0.726 177.327 176.600 0.002 0.000 1.192 110 E CA -0.509 55.892 56.400 0.001 0.000 1.016 110 E CB 0.459 30.157 29.700 -0.003 0.000 0.980 110 E HN 0.667 nan 8.360 nan 0.000 0.467 111 R N 3.103 123.604 120.500 0.002 0.000 2.410 111 R HA 0.115 4.455 4.340 0.000 0.000 0.288 111 R C -0.442 175.856 176.300 -0.003 0.000 1.051 111 R CA -0.298 55.804 56.100 0.004 0.000 1.021 111 R CB 0.920 31.226 30.300 0.010 0.000 1.032 111 R HN 0.503 nan 8.270 nan 0.000 0.481 112 K N 3.120 123.520 120.400 -0.001 0.000 2.355 112 K HA -0.018 4.302 4.320 0.000 0.000 0.270 112 K C -0.441 176.144 176.600 -0.025 0.000 1.003 112 K CA -0.049 56.231 56.287 -0.013 0.000 0.957 112 K CB 0.728 33.231 32.500 0.005 0.000 0.939 112 K HN 0.463 nan 8.250 nan 0.000 0.482 113 K N 1.425 121.776 120.400 -0.082 0.000 2.727 113 K HA 0.143 4.463 4.320 0.000 0.000 0.299 113 K C -0.587 175.971 176.600 -0.070 0.000 0.996 113 K CA 0.023 56.242 56.287 -0.114 0.000 1.212 113 K CB 0.031 32.331 32.500 -0.332 0.000 1.529 113 K HN 0.524 nan 8.250 nan 0.000 0.646 114 Y N -0.137 120.158 120.300 -0.008 0.000 2.889 114 Y HA 0.344 4.894 4.550 0.000 0.000 0.367 114 Y C 0.832 176.726 175.900 -0.011 0.000 1.197 114 Y CA -0.056 58.041 58.100 -0.004 0.000 1.993 114 Y CB -0.647 37.811 38.460 -0.003 0.000 2.112 114 Y HN 0.609 nan 8.280 nan 0.000 0.413 115 G N 0.336 109.116 108.800 -0.033 0.000 2.307 115 G HA2 -0.256 3.704 3.960 0.000 0.000 0.210 115 G HA3 -0.256 3.704 3.960 0.000 0.000 0.210 115 G C 0.291 175.090 174.900 -0.169 0.000 1.005 115 G CA -0.639 44.433 45.100 -0.047 0.000 0.634 115 G HN 0.294 nan 8.290 nan 0.000 0.496 116 K N 2.124 122.340 120.400 -0.306 0.000 2.366 116 K HA 0.112 4.432 4.320 0.000 0.000 0.279 116 K C 1.697 178.180 176.600 -0.195 0.000 1.098 116 K CA 0.007 56.079 56.287 -0.358 0.000 1.087 116 K CB 0.019 32.300 32.500 -0.366 0.000 0.901 116 K HN 0.521 nan 8.250 nan 0.000 0.463 117 H N 2.813 121.841 119.070 -0.071 0.000 2.708 117 H HA -0.196 4.360 4.556 0.000 0.000 0.294 117 H C 0.434 175.736 175.328 -0.044 0.000 1.048 117 H CA 1.555 57.574 56.048 -0.049 0.000 1.090 117 H CB 0.016 29.754 29.762 -0.041 0.000 1.475 117 H HN 0.402 nan 8.280 nan 0.000 0.721 118 K N 0.968 121.437 120.400 0.115 0.000 2.994 118 K HA 0.431 4.751 4.320 0.000 0.000 0.231 118 K C 0.642 177.244 176.600 0.003 0.000 1.174 118 K CA 0.417 56.730 56.287 0.043 0.000 1.221 118 K CB 0.662 33.187 32.500 0.041 0.000 1.166 118 K HN 0.498 nan 8.250 nan 0.000 0.453 119 A N 1.234 124.037 122.820 -0.028 0.000 3.930 119 A HA -0.259 4.061 4.320 0.000 0.000 0.267 119 A C 0.858 178.409 177.584 -0.055 0.000 0.971 119 A CA 1.675 53.682 52.037 -0.049 0.000 1.197 119 A CB -0.937 18.048 19.000 -0.025 0.000 1.073 119 A HN 0.550 nan 8.150 nan 0.000 0.871 120 R N -2.096 118.379 120.500 -0.040 0.000 2.485 120 R HA 0.225 4.565 4.340 0.000 0.000 0.235 120 R C -0.676 175.614 176.300 -0.017 0.000 1.306 120 R CA -0.340 55.739 56.100 -0.035 0.000 1.397 120 R CB 0.576 30.865 30.300 -0.018 0.000 1.416 120 R HN 0.254 nan 8.270 nan 0.000 0.781 121 R N 0.961 121.444 120.500 -0.029 0.000 2.512 121 R HA 0.563 4.902 4.340 0.000 0.000 0.291 121 R C -1.863 174.400 176.300 -0.062 0.000 1.097 121 R CA -0.450 55.668 56.100 0.029 0.000 0.940 121 R CB 1.898 32.275 30.300 0.128 0.000 1.198 121 R HN 0.299 nan 8.270 nan 0.000 0.429 122 A N 5.970 128.774 122.820 -0.026 0.000 2.355 122 A HA 0.772 5.092 4.320 0.000 0.000 0.317 122 A C -2.134 175.473 177.584 0.039 0.000 1.094 122 A CA -1.308 50.674 52.037 -0.091 0.000 0.764 122 A CB 0.917 19.906 19.000 -0.019 0.000 1.230 122 A HN 0.543 nan 8.150 nan 0.000 0.448 123 P HA 0.117 nan 4.420 nan 0.000 0.273 123 P C -0.417 176.810 177.300 -0.121 0.000 1.258 123 P CA -0.066 63.052 63.100 0.030 0.000 0.802 123 P CB 0.375 32.082 31.700 0.012 0.000 1.040 124 Q N -0.871 118.831 119.800 -0.163 0.000 2.162 124 Q HA 0.474 4.814 4.340 0.000 0.000 0.197 124 Q C -1.091 174.654 176.000 -0.426 0.000 1.013 124 Q CA -0.612 55.114 55.803 -0.127 0.000 1.040 124 Q CB 0.505 29.231 28.738 -0.019 0.000 1.114 124 Q HN 0.392 nan 8.270 nan 0.000 0.547 125 Y N -0.647 119.662 120.300 0.015 0.000 2.553 125 Y HA 0.352 4.902 4.550 0.000 0.000 0.347 125 Y C 0.139 176.045 175.900 0.010 0.000 1.019 125 Y CA -0.509 57.599 58.100 0.013 0.000 1.032 125 Y CB 2.566 41.032 38.460 0.010 0.000 1.284 125 Y HN 0.943 nan 8.280 nan 0.000 0.466 126 S N 0.544 116.334 115.700 0.150 0.000 3.006 126 S HA 0.368 4.838 4.470 0.000 0.000 0.225 126 S C -0.135 174.515 174.600 0.083 0.000 1.097 126 S CA -0.890 57.362 58.200 0.087 0.000 1.260 126 S CB 0.039 63.269 63.200 0.050 0.000 1.085 126 S HN 0.552 nan 8.310 nan 0.000 0.568 127 K N 1.042 121.475 120.400 0.056 0.000 2.472 127 K HA 0.177 4.497 4.320 0.000 0.000 0.280 127 K C -0.456 176.171 176.600 0.046 0.000 1.028 127 K CA 0.280 56.593 56.287 0.042 0.000 1.045 127 K CB 0.210 32.728 32.500 0.030 0.000 0.902 127 K HN 0.402 nan 8.250 nan 0.000 0.478 128 R N 0.000 120.520 120.500 0.033 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.113 56.100 0.022 0.000 0.921 128 R CB 0.000 30.306 30.300 0.010 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535