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 2qf0_1_D DATA FIRST_RESID 41 DATA SEQUENCE DETPASYNLA VRRAAPAVVN VYNRGLNTNS HNQLEIRTLG SGVIXDQRGY DATA SEQUENCE IITNKHVIND ADQIIVALQD GRVFEALLVG SDSLTDLAVL KINATGGLPT DATA SEQUENCE IPINARRVPH IGDVVLAIGN PYNLGQTITQ GIISATGRIX XXXXXXQNFL DATA SEQUENCE QTDASINHGN SGGALVNSLG ELXGINTLSF DKSXXXXTPE GIGFAIPFQL DATA SEQUENCE ATKIXDKLIR DGRVI 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 41 D HA 0.000 nan 4.640 nan 0.000 0.175 41 D C 0.000 176.294 176.300 -0.009 0.000 2.045 41 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 41 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 42 E N -0.536 119.658 120.200 -0.011 0.000 2.342 42 E HA 0.556 4.906 4.350 -0.000 0.000 0.257 42 E C -0.636 175.954 176.600 -0.017 0.000 1.150 42 E CA -0.409 55.983 56.400 -0.014 0.000 0.926 42 E CB 1.008 30.699 29.700 -0.014 0.000 1.074 42 E HN 0.192 nan 8.360 nan 0.000 0.449 43 T N 2.693 117.234 114.554 -0.021 0.000 2.758 43 T HA 0.336 4.686 4.350 -0.000 0.000 0.285 43 T C -2.178 172.500 174.700 -0.036 0.000 0.981 43 T CA -1.426 60.658 62.100 -0.027 0.000 0.965 43 T CB 0.873 69.724 68.868 -0.028 0.000 0.927 43 T HN 0.255 nan 8.240 nan 0.000 0.448 44 P HA 0.376 nan 4.420 nan 0.000 0.268 44 P C -0.518 176.736 177.300 -0.076 0.000 1.205 44 P CA -0.477 62.595 63.100 -0.047 0.000 0.771 44 P CB 0.318 31.996 31.700 -0.037 0.000 0.858 45 A N 2.123 124.887 122.820 -0.093 0.000 2.520 45 A HA 0.459 4.779 4.320 -0.000 0.000 0.245 45 A C 0.433 177.892 177.584 -0.208 0.000 1.072 45 A CA 0.458 52.400 52.037 -0.158 0.000 0.761 45 A CB -0.251 18.660 19.000 -0.147 0.000 1.004 45 A HN 0.505 nan 8.150 nan 0.000 0.499 46 S N 1.136 116.645 115.700 -0.317 0.000 2.552 46 S HA 0.554 5.024 4.470 -0.000 0.000 0.272 46 S C -0.974 173.381 174.600 -0.408 0.000 1.150 46 S CA -0.495 57.529 58.200 -0.294 0.000 0.849 46 S CB 0.610 63.738 63.200 -0.120 0.000 1.113 46 S HN 0.558 nan 8.310 nan 0.000 0.458 47 Y N 2.739 123.039 120.300 0.000 0.000 2.681 47 Y HA 0.377 4.927 4.550 0.000 0.000 0.267 47 Y C 2.000 177.899 175.900 -0.002 0.000 1.166 47 Y CA -0.386 57.713 58.100 -0.001 0.000 1.209 47 Y CB 0.162 38.621 38.460 -0.001 0.000 1.161 47 Y HN 0.764 nan 8.280 nan 0.000 0.534 48 N N 0.851 119.599 118.700 0.081 0.000 2.149 48 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 48 N C 1.932 177.471 175.510 0.048 0.000 1.019 48 N CA 1.036 54.118 53.050 0.055 0.000 0.857 48 N CB 0.040 38.540 38.487 0.022 0.000 0.997 48 N HN 0.433 nan 8.380 nan 0.000 0.426 49 L N 1.509 122.759 121.223 0.045 0.000 2.042 49 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 49 L C 2.344 179.238 176.870 0.042 0.000 1.076 49 L CA 1.938 56.799 54.840 0.036 0.000 0.749 49 L CB -0.895 41.182 42.059 0.030 0.000 0.893 49 L HN 0.191 nan 8.230 nan 0.000 0.432 50 A N -1.527 121.333 122.820 0.067 0.000 1.968 50 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 50 A C 2.215 179.816 177.584 0.029 0.000 1.169 50 A CA 1.560 53.624 52.037 0.044 0.000 0.638 50 A CB -0.861 18.171 19.000 0.053 0.000 0.812 50 A HN 0.309 nan 8.150 nan 0.000 0.446 51 V N 0.010 119.950 119.914 0.042 0.000 2.270 51 V HA -0.263 3.856 4.120 -0.000 0.000 0.245 51 V C 2.573 178.679 176.094 0.020 0.000 1.043 51 V CA 2.269 64.587 62.300 0.030 0.000 1.014 51 V CB -0.823 31.024 31.823 0.040 0.000 0.645 51 V HN 0.529 nan 8.190 nan 0.000 0.447 52 R N -0.337 120.176 120.500 0.021 0.000 2.127 52 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 52 R C 2.476 178.782 176.300 0.009 0.000 1.134 52 R CA 1.432 57.541 56.100 0.015 0.000 0.975 52 R CB -0.295 30.014 30.300 0.014 0.000 0.865 52 R HN 0.492 nan 8.270 nan 0.000 0.447 53 R N -0.758 119.746 120.500 0.007 0.000 2.100 53 R HA 0.083 4.423 4.340 -0.000 0.000 0.220 53 R C 1.952 178.248 176.300 -0.007 0.000 1.091 53 R CA 1.207 57.306 56.100 -0.001 0.000 0.986 53 R CB 0.090 30.388 30.300 -0.004 0.000 0.888 53 R HN 0.177 nan 8.270 nan 0.000 0.444 54 A N 0.464 123.279 122.820 -0.008 0.000 2.013 54 A HA 0.289 4.609 4.320 -0.000 0.000 0.204 54 A C 2.171 179.750 177.584 -0.008 0.000 1.262 54 A CA 0.576 52.604 52.037 -0.015 0.000 0.800 54 A CB -0.205 18.780 19.000 -0.025 0.000 0.909 54 A HN 0.248 nan 8.150 nan 0.000 0.472 55 A N 1.111 123.931 122.820 -0.001 0.000 1.903 55 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 55 A C 0.057 177.645 177.584 0.007 0.000 1.191 55 A CA 2.219 54.258 52.037 0.003 0.000 0.638 55 A CB -1.872 17.134 19.000 0.010 0.000 0.823 55 A HN 0.413 nan 8.150 nan 0.000 0.451 56 P HA -0.125 nan 4.420 nan 0.000 0.220 56 P C 1.197 178.505 177.300 0.014 0.000 1.144 56 P CA 1.748 64.857 63.100 0.015 0.000 0.800 56 P CB -0.043 31.666 31.700 0.014 0.000 0.772 57 A N -1.585 121.237 122.820 0.005 0.000 2.275 57 A HA 0.142 4.462 4.320 -0.000 0.000 0.212 57 A C 0.709 178.293 177.584 -0.001 0.000 1.201 57 A CA 0.251 52.289 52.037 0.001 0.000 0.843 57 A CB -0.226 18.769 19.000 -0.007 0.000 0.873 57 A HN 0.005 nan 8.150 nan 0.000 0.492 58 V N 1.628 121.542 119.914 -0.000 0.000 2.407 58 V HA 0.434 4.554 4.120 -0.000 0.000 0.278 58 V C 0.200 176.294 176.094 -0.001 0.000 1.037 58 V CA -0.496 61.800 62.300 -0.006 0.000 0.900 58 V CB 1.012 32.827 31.823 -0.012 0.000 0.983 58 V HN 0.336 nan 8.190 nan 0.000 0.459 59 V N 2.400 122.310 119.914 -0.006 0.000 2.994 59 V HA 0.712 4.832 4.120 -0.000 0.000 0.318 59 V C -0.294 175.777 176.094 -0.038 0.000 1.085 59 V CA -1.020 61.282 62.300 0.004 0.000 0.998 59 V CB 2.146 33.985 31.823 0.027 0.000 1.063 59 V HN 0.723 nan 8.190 nan 0.000 0.447 60 N N 1.424 120.102 118.700 -0.036 0.000 2.434 60 N HA 0.574 5.314 4.740 -0.000 0.000 0.272 60 N C -0.710 174.655 175.510 -0.241 0.000 1.040 60 N CA -0.221 52.724 53.050 -0.174 0.000 0.956 60 N CB 1.616 40.033 38.487 -0.117 0.000 1.108 60 N HN 0.662 nan 8.380 nan 0.000 0.481 61 V N 3.148 122.837 119.914 -0.375 0.000 2.435 61 V HA 0.395 4.515 4.120 -0.000 0.000 0.290 61 V C -0.898 174.922 176.094 -0.456 0.000 1.030 61 V CA -0.617 61.525 62.300 -0.262 0.000 0.881 61 V CB 0.510 32.240 31.823 -0.155 0.000 0.983 61 V HN 0.485 nan 8.190 nan 0.000 0.445 62 Y N 2.803 123.101 120.300 -0.004 0.000 2.350 62 Y HA 0.424 4.974 4.550 -0.000 0.000 0.338 62 Y C 0.354 176.256 175.900 0.004 0.000 0.961 62 Y CA -0.749 57.351 58.100 0.000 0.000 1.100 62 Y CB 1.506 39.970 38.460 0.006 0.000 1.179 62 Y HN 0.561 nan 8.280 nan 0.000 0.454 63 N N 4.445 123.222 118.700 0.129 0.000 2.439 63 N HA 0.270 5.010 4.740 -0.000 0.000 0.249 63 N C -0.982 174.586 175.510 0.096 0.000 1.003 63 N CA -0.299 52.802 53.050 0.085 0.000 0.942 63 N CB 0.515 39.034 38.487 0.054 0.000 1.115 63 N HN 0.734 nan 8.380 nan 0.000 0.505 64 R N 1.850 122.395 120.500 0.076 0.000 2.514 64 R HA 0.587 4.927 4.340 -0.000 0.000 0.301 64 R C 0.062 176.382 176.300 0.032 0.000 0.962 64 R CA -0.963 55.169 56.100 0.053 0.000 0.882 64 R CB 1.865 32.189 30.300 0.040 0.000 1.143 64 R HN 0.525 nan 8.270 nan 0.000 0.452 65 G N 2.040 110.853 108.800 0.021 0.000 2.537 65 G HA2 0.509 4.469 3.960 -0.000 0.000 0.308 65 G HA3 0.509 4.469 3.960 -0.000 0.000 0.308 65 G C -0.598 174.298 174.900 -0.007 0.000 1.237 65 G CA -0.880 44.226 45.100 0.011 0.000 0.968 65 G HN 0.314 nan 8.290 nan 0.000 0.481 66 L N 1.164 122.381 121.223 -0.011 0.000 2.380 66 L HA 0.201 4.541 4.340 -0.000 0.000 0.273 66 L C 0.270 177.118 176.870 -0.036 0.000 1.138 66 L CA -0.745 54.078 54.840 -0.029 0.000 0.832 66 L CB 0.809 42.855 42.059 -0.021 0.000 1.124 66 L HN 0.381 nan 8.230 nan 0.000 0.454 67 N N 1.490 120.150 118.700 -0.065 0.000 2.645 67 N HA 0.087 4.827 4.740 -0.000 0.000 0.233 67 N C 0.706 176.182 175.510 -0.056 0.000 1.058 67 N CA -0.057 52.954 53.050 -0.065 0.000 0.942 67 N CB 1.017 39.443 38.487 -0.101 0.000 1.210 67 N HN 0.536 nan 8.380 nan 0.000 0.512 68 T N 1.229 115.767 114.554 -0.027 0.000 2.881 68 T HA -0.077 4.273 4.350 -0.000 0.000 0.270 68 T C 0.946 175.643 174.700 -0.005 0.000 1.068 68 T CA 1.061 63.153 62.100 -0.013 0.000 1.131 68 T CB -0.140 68.726 68.868 -0.004 0.000 0.871 68 T HN 0.592 nan 8.240 nan 0.000 0.479 69 N N 1.064 119.759 118.700 -0.007 0.000 2.416 69 N HA 0.174 4.914 4.740 -0.000 0.000 0.215 69 N C -0.201 175.316 175.510 0.012 0.000 1.208 69 N CA -0.368 52.685 53.050 0.004 0.000 0.834 69 N CB 0.243 38.733 38.487 0.004 0.000 1.072 69 N HN 0.133 nan 8.380 nan 0.000 0.472 70 S N -0.933 114.771 115.700 0.006 0.000 3.047 70 S HA 0.051 4.521 4.470 -0.000 0.000 0.308 70 S C -0.760 173.875 174.600 0.058 0.000 1.245 70 S CA -0.833 57.394 58.200 0.044 0.000 1.109 70 S CB 0.245 63.416 63.200 -0.048 0.000 1.417 70 S HN 0.424 nan 8.310 nan 0.000 0.555 71 H N 1.806 120.879 119.070 0.004 0.000 2.820 71 H HA 0.413 4.969 4.556 -0.000 0.000 0.291 71 H C -0.562 174.768 175.328 0.004 0.000 1.412 71 H CA -0.145 55.905 56.048 0.003 0.000 1.176 71 H CB -1.710 28.053 29.762 0.002 0.000 1.467 71 H HN 0.575 nan 8.280 nan 0.000 0.517 72 N N 0.855 119.501 118.700 -0.091 0.000 2.714 72 N HA -0.229 4.511 4.740 -0.000 0.000 0.252 72 N C -0.322 175.099 175.510 -0.148 0.000 1.014 72 N CA 0.746 53.745 53.050 -0.085 0.000 0.735 72 N CB -0.782 37.694 38.487 -0.019 0.000 0.924 72 N HN 0.744 nan 8.380 nan 0.000 0.540 73 Q N 0.342 119.960 119.800 -0.303 0.000 2.243 73 Q HA 0.405 4.745 4.340 -0.000 0.000 0.252 73 Q C -0.246 175.666 176.000 -0.146 0.000 0.909 73 Q CA -0.612 55.015 55.803 -0.293 0.000 0.922 73 Q CB 0.794 29.197 28.738 -0.558 0.000 1.215 73 Q HN 0.376 nan 8.270 nan 0.000 0.427 74 L N 3.898 125.071 121.223 -0.084 0.000 2.380 74 L HA 0.282 4.622 4.340 -0.000 0.000 0.273 74 L C 0.073 176.919 176.870 -0.040 0.000 1.138 74 L CA 0.267 55.079 54.840 -0.047 0.000 0.832 74 L CB 0.611 42.654 42.059 -0.027 0.000 1.124 74 L HN 0.754 nan 8.230 nan 0.000 0.454 75 E N 2.915 123.102 120.200 -0.021 0.000 2.407 75 E HA 0.370 4.720 4.350 -0.000 0.000 0.279 75 E C -1.040 175.574 176.600 0.022 0.000 1.012 75 E CA -0.986 55.409 56.400 -0.007 0.000 0.800 75 E CB 1.437 31.130 29.700 -0.012 0.000 1.276 75 E HN 0.374 nan 8.360 nan 0.000 0.452 76 I N 2.484 123.078 120.570 0.041 0.000 2.769 76 I HA -0.017 4.153 4.170 -0.000 0.000 0.285 76 I C 1.599 177.766 176.117 0.083 0.000 1.173 76 I CA 0.336 61.690 61.300 0.090 0.000 1.389 76 I CB 0.067 38.146 38.000 0.131 0.000 1.404 76 I HN 0.600 nan 8.210 nan 0.000 0.544 77 R N 3.958 124.507 120.500 0.082 0.000 2.128 77 R HA 0.143 4.482 4.340 -0.000 0.000 0.211 77 R C -0.066 176.288 176.300 0.091 0.000 1.067 77 R CA 0.935 57.077 56.100 0.070 0.000 1.010 77 R CB 0.554 30.887 30.300 0.055 0.000 0.922 77 R HN 0.698 nan 8.270 nan 0.000 0.457 78 T N 0.656 115.273 114.554 0.105 0.000 2.830 78 T HA 0.413 4.763 4.350 -0.000 0.000 0.322 78 T C -1.850 172.895 174.700 0.074 0.000 1.501 78 T CA -0.727 61.443 62.100 0.116 0.000 1.036 78 T CB 1.868 70.800 68.868 0.107 0.000 1.379 78 T HN 0.158 nan 8.240 nan 0.000 0.493 79 L N -0.902 120.328 121.223 0.011 0.000 2.415 79 L HA 1.112 5.452 4.340 -0.000 0.000 0.256 79 L C -0.069 176.645 176.870 -0.261 0.000 1.010 79 L CA -0.505 54.241 54.840 -0.156 0.000 0.826 79 L CB 1.471 43.418 42.059 -0.187 0.000 1.405 79 L HN 0.958 nan 8.230 nan 0.000 0.410 80 G N -0.407 108.201 108.800 -0.320 0.000 2.677 80 G HA2 0.731 4.691 3.960 -0.000 0.000 0.283 80 G HA3 0.731 4.691 3.960 -0.000 0.000 0.283 80 G C -1.507 173.234 174.900 -0.266 0.000 1.221 80 G CA -0.118 44.812 45.100 -0.282 0.000 0.851 80 G HN 0.807 nan 8.290 nan 0.000 0.504 81 S N -1.962 113.624 115.700 -0.189 0.000 2.704 81 S HA 0.937 5.407 4.470 -0.000 0.000 0.296 81 S C -0.216 174.323 174.600 -0.102 0.000 1.138 81 S CA -0.059 58.056 58.200 -0.143 0.000 0.875 81 S CB 1.863 64.998 63.200 -0.108 0.000 1.151 81 S HN 1.669 nan 8.310 nan 0.000 0.500 82 G N -0.319 108.439 108.800 -0.069 0.000 2.677 82 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 82 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 82 G C -2.094 172.791 174.900 -0.025 0.000 1.435 82 G CA -0.456 44.618 45.100 -0.043 0.000 0.826 82 G HN 0.616 nan 8.290 nan 0.000 0.491 83 V N 1.381 121.288 119.914 -0.012 0.000 2.540 83 V HA 0.466 4.586 4.120 -0.000 0.000 0.302 83 V C 0.393 176.487 176.094 0.001 0.000 1.035 83 V CA -0.599 61.697 62.300 -0.006 0.000 0.873 83 V CB 1.284 33.106 31.823 -0.002 0.000 0.992 83 V HN 0.691 nan 8.190 nan 0.000 0.428 87 Q N 0.700 120.514 119.800 0.022 0.000 2.234 87 Q HA -0.053 4.287 4.340 -0.000 0.000 0.206 87 Q C 1.295 177.276 176.000 -0.032 0.000 0.980 87 Q CA 1.148 56.946 55.803 -0.008 0.000 0.869 87 Q CB -0.056 28.681 28.738 -0.002 0.000 0.912 87 Q HN 0.458 nan 8.270 nan 0.000 0.436 88 R N -0.621 119.879 120.500 -0.000 0.000 2.357 88 R HA 0.001 4.341 4.340 -0.000 0.000 0.202 88 R C 1.064 177.229 176.300 -0.226 0.000 1.047 88 R CA 0.598 56.663 56.100 -0.059 0.000 1.034 88 R CB -0.013 30.323 30.300 0.061 0.000 0.875 88 R HN 0.347 nan 8.270 nan 0.000 0.473 89 G N -0.057 108.628 108.800 -0.191 0.000 2.131 89 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.223 89 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.223 89 G C -0.299 174.417 174.900 -0.307 0.000 0.990 89 G CA -0.476 44.458 45.100 -0.277 0.000 0.671 89 G HN 0.329 nan 8.290 nan 0.000 0.521 90 Y N -0.162 120.100 120.300 -0.064 0.000 2.335 90 Y HA 0.617 5.167 4.550 -0.000 0.000 0.331 90 Y C 1.177 177.050 175.900 -0.045 0.000 1.094 90 Y CA -0.222 57.849 58.100 -0.048 0.000 1.253 90 Y CB 0.764 39.204 38.460 -0.034 0.000 1.203 90 Y HN 0.148 nan 8.280 nan 0.000 0.508 91 I N 4.925 125.560 120.570 0.109 0.000 2.545 91 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 91 I C -0.682 175.464 176.117 0.049 0.000 1.040 91 I CA -0.690 60.639 61.300 0.049 0.000 1.068 91 I CB 1.912 39.913 38.000 0.003 0.000 1.251 91 I HN 0.429 nan 8.210 nan 0.000 0.424 92 I N 4.057 124.644 120.570 0.030 0.000 2.488 92 I HA 0.529 4.699 4.170 -0.000 0.000 0.299 92 I C 0.215 176.329 176.117 -0.005 0.000 0.984 92 I CA -0.069 61.240 61.300 0.016 0.000 1.250 92 I CB 2.008 40.017 38.000 0.016 0.000 1.389 92 I HN 0.580 nan 8.210 nan 0.000 0.488 93 T N 3.432 117.977 114.554 -0.016 0.000 2.693 93 T HA 0.288 4.638 4.350 -0.000 0.000 0.304 93 T C -1.237 173.430 174.700 -0.056 0.000 1.471 93 T CA -0.743 61.330 62.100 -0.045 0.000 0.993 93 T CB 1.242 70.073 68.868 -0.063 0.000 1.554 93 T HN 0.648 nan 8.240 nan 0.000 0.496 94 N N 1.257 119.888 118.700 -0.114 0.000 2.518 94 N HA 0.301 5.041 4.740 -0.000 0.000 0.283 94 N C 1.065 176.480 175.510 -0.159 0.000 1.119 94 N CA -0.558 52.412 53.050 -0.134 0.000 0.983 94 N CB 1.310 39.641 38.487 -0.261 0.000 1.139 94 N HN 0.567 nan 8.380 nan 0.000 0.465 95 K N 1.565 121.936 120.400 -0.049 0.000 2.103 95 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 95 K C 1.766 178.359 176.600 -0.012 0.000 1.048 95 K CA 1.280 57.560 56.287 -0.013 0.000 0.930 95 K CB -0.072 32.452 32.500 0.039 0.000 0.716 95 K HN 0.710 nan 8.250 nan 0.000 0.444 96 H N -0.762 118.323 119.070 0.024 0.000 2.545 96 H HA -0.030 4.526 4.556 -0.000 0.000 0.282 96 H C 1.564 176.906 175.328 0.024 0.000 1.020 96 H CA 0.962 57.025 56.048 0.025 0.000 1.243 96 H CB -0.113 29.666 29.762 0.029 0.000 1.377 96 H HN 0.062 nan 8.280 nan 0.000 0.581 97 V N 1.777 121.479 119.914 -0.353 0.000 2.649 97 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 97 V C 2.192 178.240 176.094 -0.077 0.000 1.054 97 V CA 1.445 63.612 62.300 -0.222 0.000 1.073 97 V CB -0.260 31.394 31.823 -0.282 0.000 0.699 97 V HN 0.512 nan 8.190 nan 0.000 0.463 98 I N -3.061 117.474 120.570 -0.059 0.000 4.018 98 I HA 0.331 4.501 4.170 -0.000 0.000 0.337 98 I C 0.480 176.603 176.117 0.010 0.000 1.327 98 I CA -0.664 60.627 61.300 -0.015 0.000 1.100 98 I CB -0.758 37.232 38.000 -0.016 0.000 1.025 98 I HN -0.023 nan 8.210 nan 0.000 0.396 99 N N 2.994 121.707 118.700 0.021 0.000 2.412 99 N HA -0.047 4.693 4.740 -0.000 0.000 0.254 99 N C 0.001 175.530 175.510 0.032 0.000 1.232 99 N CA 0.839 53.909 53.050 0.032 0.000 0.880 99 N CB 0.156 38.672 38.487 0.049 0.000 1.076 99 N HN 0.219 nan 8.380 nan 0.000 0.458 100 D N -1.390 119.026 120.400 0.027 0.000 2.983 100 D HA -0.188 4.452 4.640 -0.000 0.000 0.225 100 D C -0.302 176.013 176.300 0.024 0.000 1.174 100 D CA 0.901 54.916 54.000 0.024 0.000 0.831 100 D CB -1.366 39.449 40.800 0.025 0.000 1.104 100 D HN 0.639 nan 8.370 nan 0.000 0.421 101 A N 0.243 123.078 122.820 0.025 0.000 2.401 101 A HA 0.305 4.625 4.320 -0.000 0.000 0.259 101 A C 1.189 178.787 177.584 0.023 0.000 1.103 101 A CA -0.135 51.919 52.037 0.027 0.000 0.789 101 A CB 0.635 19.653 19.000 0.030 0.000 1.035 101 A HN -0.010 nan 8.150 nan 0.000 0.491 102 D N 0.068 120.481 120.400 0.022 0.000 2.213 102 D HA 0.013 4.653 4.640 -0.000 0.000 0.205 102 D C 0.548 176.860 176.300 0.020 0.000 0.961 102 D CA 1.206 55.217 54.000 0.017 0.000 0.853 102 D CB 0.414 41.220 40.800 0.011 0.000 0.967 102 D HN 0.710 nan 8.370 nan 0.000 0.496 103 Q N 0.382 120.198 119.800 0.026 0.000 2.284 103 Q HA 0.398 4.738 4.340 -0.000 0.000 0.269 103 Q C -1.743 174.284 176.000 0.046 0.000 1.026 103 Q CA -0.424 55.397 55.803 0.031 0.000 0.831 103 Q CB 1.933 30.686 28.738 0.025 0.000 1.322 103 Q HN -0.049 nan 8.270 nan 0.000 0.419 104 I N 4.394 124.995 120.570 0.051 0.000 2.362 104 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 104 I C -0.406 175.764 176.117 0.089 0.000 0.994 104 I CA -0.887 60.453 61.300 0.066 0.000 1.158 104 I CB 1.326 39.355 38.000 0.047 0.000 1.315 104 I HN 0.498 nan 8.210 nan 0.000 0.451 105 I N 7.020 127.672 120.570 0.137 0.000 2.412 105 I HA 0.421 4.591 4.170 -0.000 0.000 0.296 105 I C -0.136 176.121 176.117 0.233 0.000 0.987 105 I CA -0.753 60.649 61.300 0.171 0.000 1.180 105 I CB 1.968 40.059 38.000 0.151 0.000 1.340 105 I HN 0.153 nan 8.210 nan 0.000 0.455 106 V N 5.369 125.410 119.914 0.211 0.000 2.444 106 V HA 0.710 4.830 4.120 -0.000 0.000 0.294 106 V C -0.005 176.235 176.094 0.243 0.000 1.022 106 V CA -0.630 61.790 62.300 0.201 0.000 0.850 106 V CB 1.774 33.687 31.823 0.150 0.000 0.992 106 V HN 0.864 nan 8.190 nan 0.000 0.426 107 A N 5.853 128.810 122.820 0.228 0.000 2.304 107 A HA 0.872 5.192 4.320 -0.000 0.000 0.314 107 A C -0.986 176.688 177.584 0.151 0.000 1.187 107 A CA -0.461 51.693 52.037 0.195 0.000 0.810 107 A CB 0.871 20.007 19.000 0.227 0.000 1.183 107 A HN 0.650 nan 8.150 nan 0.000 0.487 108 L N 1.251 122.566 121.223 0.153 0.000 2.439 108 L HA 0.298 4.638 4.340 -0.000 0.000 0.261 108 L C 1.564 178.482 176.870 0.081 0.000 1.153 108 L CA 0.081 54.993 54.840 0.119 0.000 0.808 108 L CB 0.450 42.603 42.059 0.157 0.000 1.126 108 L HN 0.713 nan 8.230 nan 0.000 0.460 109 Q N 0.726 120.563 119.800 0.061 0.000 2.291 109 Q HA -0.126 4.214 4.340 -0.000 0.000 0.205 109 Q C 0.963 176.987 176.000 0.041 0.000 0.970 109 Q CA 0.909 56.740 55.803 0.046 0.000 0.876 109 Q CB -0.353 28.406 28.738 0.035 0.000 0.935 109 Q HN 0.805 nan 8.270 nan 0.000 0.455 110 D N -1.298 119.130 120.400 0.047 0.000 2.349 110 D HA 0.070 4.710 4.640 -0.000 0.000 0.224 110 D C 1.141 177.458 176.300 0.027 0.000 1.029 110 D CA 0.826 54.848 54.000 0.037 0.000 0.879 110 D CB -0.029 40.798 40.800 0.045 0.000 0.906 110 D HN 0.236 nan 8.370 nan 0.000 0.528 111 G N -0.141 108.675 108.800 0.026 0.000 2.232 111 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.226 111 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.226 111 G C 0.366 175.246 174.900 -0.033 0.000 0.996 111 G CA -0.242 44.858 45.100 0.000 0.000 0.626 111 G HN 0.434 nan 8.290 nan 0.000 0.509 112 R N 0.078 120.561 120.500 -0.028 0.000 2.594 112 R HA 0.532 4.872 4.340 -0.000 0.000 0.272 112 R C -0.329 175.844 176.300 -0.211 0.000 1.074 112 R CA 0.115 56.117 56.100 -0.163 0.000 1.105 112 R CB 1.391 31.639 30.300 -0.087 0.000 1.008 112 R HN 0.131 nan 8.270 nan 0.000 0.472 113 V N 3.949 123.583 119.914 -0.466 0.000 2.709 113 V HA 0.523 4.643 4.120 -0.000 0.000 0.308 113 V C -0.906 174.856 176.094 -0.553 0.000 1.062 113 V CA -0.707 61.417 62.300 -0.292 0.000 0.901 113 V CB 1.492 33.220 31.823 -0.159 0.000 1.003 113 V HN 0.539 nan 8.190 nan 0.000 0.425 114 F N 1.010 120.968 119.950 0.012 0.000 2.613 114 F HA 0.561 5.088 4.527 -0.000 0.000 0.314 114 F C 0.055 175.860 175.800 0.008 0.000 1.075 114 F CA -0.893 57.108 58.000 0.003 0.000 0.945 114 F CB 1.878 40.875 39.000 -0.006 0.000 1.310 114 F HN 0.486 nan 8.300 nan 0.000 0.467 115 E N 1.368 121.692 120.200 0.206 0.000 2.167 115 E HA 0.657 5.006 4.350 -0.000 0.000 0.284 115 E C -1.087 175.576 176.600 0.106 0.000 1.016 115 E CA -0.550 55.920 56.400 0.117 0.000 0.817 115 E CB 1.079 30.823 29.700 0.072 0.000 1.080 115 E HN 0.722 nan 8.360 nan 0.000 0.397 116 A N 4.848 127.716 122.820 0.079 0.000 2.306 116 A HA 0.466 4.786 4.320 -0.000 0.000 0.314 116 A C -0.743 176.854 177.584 0.022 0.000 1.164 116 A CA -0.755 51.303 52.037 0.035 0.000 0.822 116 A CB 0.629 19.647 19.000 0.031 0.000 1.130 116 A HN 0.763 nan 8.150 nan 0.000 0.496 117 L N 2.570 123.793 121.223 0.000 0.000 2.322 117 L HA 0.668 5.008 4.340 -0.000 0.000 0.279 117 L C -0.750 176.128 176.870 0.014 0.000 1.036 117 L CA -0.937 53.907 54.840 0.006 0.000 0.807 117 L CB 1.271 43.327 42.059 -0.004 0.000 1.226 117 L HN 0.671 nan 8.230 nan 0.000 0.433 118 L N 5.510 126.746 121.223 0.022 0.000 2.325 118 L HA 0.217 4.557 4.340 -0.000 0.000 0.284 118 L C 0.411 177.304 176.870 0.039 0.000 1.089 118 L CA 0.334 55.191 54.840 0.028 0.000 0.836 118 L CB 1.327 43.399 42.059 0.023 0.000 1.184 118 L HN 0.673 nan 8.230 nan 0.000 0.444 119 V N 4.519 124.469 119.914 0.060 0.000 2.446 119 V HA 0.396 4.516 4.120 -0.000 0.000 0.244 119 V C 1.178 177.300 176.094 0.048 0.000 1.039 119 V CA 1.071 63.419 62.300 0.080 0.000 1.045 119 V CB -0.808 31.108 31.823 0.156 0.000 0.681 119 V HN 0.975 nan 8.190 nan 0.000 0.459 120 G N -0.783 108.039 108.800 0.036 0.000 2.355 120 G HA2 0.515 4.475 3.960 -0.000 0.000 0.296 120 G HA3 0.515 4.475 3.960 -0.000 0.000 0.296 120 G C -1.126 173.781 174.900 0.013 0.000 1.507 120 G CA 0.182 45.294 45.100 0.019 0.000 0.823 120 G HN 0.516 nan 8.290 nan 0.000 0.569 121 S N -1.073 114.632 115.700 0.009 0.000 2.618 121 S HA 0.812 5.282 4.470 -0.000 0.000 0.277 121 S C -1.791 172.812 174.600 0.005 0.000 1.138 121 S CA -0.704 57.501 58.200 0.007 0.000 0.844 121 S CB 2.681 65.888 63.200 0.011 0.000 1.127 121 S HN 0.952 nan 8.310 nan 0.000 0.474 122 D N 0.058 120.462 120.400 0.006 0.000 2.479 122 D HA 0.443 5.083 4.640 -0.000 0.000 0.246 122 D C 1.007 177.317 176.300 0.016 0.000 1.336 122 D CA -0.202 53.801 54.000 0.005 0.000 0.967 122 D CB 1.648 42.444 40.800 -0.006 0.000 1.275 122 D HN 0.480 nan 8.370 nan 0.000 0.577 123 S N 3.054 118.767 115.700 0.021 0.000 2.419 123 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 123 S C 1.855 176.475 174.600 0.033 0.000 1.016 123 S CA 0.321 58.540 58.200 0.032 0.000 0.974 123 S CB -0.198 63.018 63.200 0.027 0.000 0.786 123 S HN 0.505 nan 8.310 nan 0.000 0.492 124 L N 2.909 124.143 121.223 0.018 0.000 2.083 124 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 124 L C 2.439 179.321 176.870 0.021 0.000 1.083 124 L CA 2.362 57.212 54.840 0.015 0.000 0.752 124 L CB -1.060 40.999 42.059 0.000 0.000 0.899 124 L HN 0.676 nan 8.230 nan 0.000 0.433 125 T N -5.767 108.793 114.554 0.009 0.000 3.054 125 T HA 0.175 4.525 4.350 -0.000 0.000 0.255 125 T C 0.788 175.512 174.700 0.039 0.000 1.035 125 T CA 0.380 62.477 62.100 -0.006 0.000 0.941 125 T CB -0.130 68.704 68.868 -0.056 0.000 1.026 125 T HN 0.294 nan 8.240 nan 0.000 0.533 126 D N 0.229 120.666 120.400 0.062 0.000 2.800 126 D HA -0.135 4.505 4.640 -0.000 0.000 0.232 126 D C -0.622 175.717 176.300 0.065 0.000 1.137 126 D CA 0.417 54.476 54.000 0.098 0.000 0.718 126 D CB -1.811 39.097 40.800 0.180 0.000 1.084 126 D HN 0.593 nan 8.370 nan 0.000 0.432 127 L N -0.514 120.725 121.223 0.026 0.000 2.330 127 L HA 0.889 5.229 4.340 -0.000 0.000 0.271 127 L C 0.435 177.305 176.870 0.001 0.000 1.013 127 L CA -0.440 54.404 54.840 0.006 0.000 0.816 127 L CB 1.836 43.890 42.059 -0.009 0.000 1.287 127 L HN 0.158 nan 8.230 nan 0.000 0.435 128 A N 1.847 124.664 122.820 -0.006 0.000 2.572 128 A HA 0.814 5.134 4.320 -0.000 0.000 0.295 128 A C -1.532 176.057 177.584 0.007 0.000 1.072 128 A CA -0.473 51.563 52.037 -0.001 0.000 0.691 128 A CB 1.999 20.994 19.000 -0.008 0.000 1.291 128 A HN 0.320 nan 8.150 nan 0.000 0.404 129 V N 2.090 122.018 119.914 0.023 0.000 2.540 129 V HA 0.581 4.701 4.120 -0.000 0.000 0.302 129 V C -0.379 175.759 176.094 0.074 0.000 1.035 129 V CA -0.307 62.026 62.300 0.055 0.000 0.873 129 V CB 1.319 33.178 31.823 0.060 0.000 0.992 129 V HN 0.777 nan 8.190 nan 0.000 0.428 130 L N 3.513 124.782 121.223 0.077 0.000 2.303 130 L HA 0.753 5.093 4.340 -0.000 0.000 0.266 130 L C -0.490 176.393 176.870 0.023 0.000 1.011 130 L CA -0.884 53.983 54.840 0.044 0.000 0.818 130 L CB 2.213 44.280 42.059 0.013 0.000 1.326 130 L HN 0.550 nan 8.230 nan 0.000 0.435 131 K N 1.906 122.269 120.400 -0.061 0.000 2.464 131 K HA 0.707 5.027 4.320 -0.000 0.000 0.253 131 K C -1.513 174.969 176.600 -0.198 0.000 0.933 131 K CA -0.559 55.591 56.287 -0.228 0.000 0.801 131 K CB 2.345 34.647 32.500 -0.330 0.000 1.271 131 K HN 0.631 nan 8.250 nan 0.000 0.430 132 I N 0.222 120.627 120.570 -0.275 0.000 2.689 132 I HA 0.543 4.713 4.170 -0.000 0.000 0.299 132 I C -1.126 174.808 176.117 -0.306 0.000 1.059 132 I CA -1.081 60.055 61.300 -0.273 0.000 1.055 132 I CB 2.165 39.915 38.000 -0.417 0.000 1.243 132 I HN 0.385 nan 8.210 nan 0.000 0.425 133 N N 4.222 122.797 118.700 -0.208 0.000 2.501 133 N HA 0.603 5.343 4.740 -0.000 0.000 0.245 133 N C -0.827 174.609 175.510 -0.124 0.000 0.974 133 N CA -0.262 52.701 53.050 -0.145 0.000 0.941 133 N CB 1.843 40.299 38.487 -0.052 0.000 1.122 133 N HN 0.836 nan 8.380 nan 0.000 0.507 134 A N 1.085 123.790 122.820 -0.193 0.000 2.330 134 A HA 0.447 4.767 4.320 -0.000 0.000 0.327 134 A C 1.163 178.755 177.584 0.013 0.000 1.155 134 A CA -0.522 51.463 52.037 -0.086 0.000 0.803 134 A CB 1.234 20.052 19.000 -0.304 0.000 1.208 134 A HN 0.467 nan 8.150 nan 0.000 0.477 135 T N 1.730 116.342 114.554 0.098 0.000 2.896 135 T HA 0.157 4.507 4.350 -0.000 0.000 0.263 135 T C 1.017 175.745 174.700 0.047 0.000 1.050 135 T CA 1.666 63.802 62.100 0.061 0.000 1.140 135 T CB -0.328 68.581 68.868 0.069 0.000 0.877 135 T HN 0.953 nan 8.240 nan 0.000 0.457 136 G N -0.285 108.558 108.800 0.072 0.000 2.437 136 G HA2 0.556 4.516 3.960 -0.000 0.000 0.319 136 G HA3 0.556 4.516 3.960 -0.000 0.000 0.319 136 G C 0.272 175.188 174.900 0.028 0.000 1.158 136 G CA -0.249 44.883 45.100 0.053 0.000 0.899 136 G HN 0.421 nan 8.290 nan 0.000 0.502 137 G N -0.997 107.813 108.800 0.016 0.000 2.559 137 G HA2 0.407 4.367 3.960 -0.000 0.000 0.235 137 G HA3 0.407 4.367 3.960 -0.000 0.000 0.235 137 G C -0.197 174.703 174.900 -0.001 0.000 1.266 137 G CA -0.239 44.862 45.100 0.000 0.000 0.847 137 G HN 0.566 nan 8.290 nan 0.000 0.583 138 L N 2.596 123.806 121.223 -0.022 0.000 2.334 138 L HA 0.444 4.784 4.340 -0.000 0.000 0.273 138 L C -1.831 175.031 176.870 -0.013 0.000 1.013 138 L CA -2.036 52.788 54.840 -0.027 0.000 0.816 138 L CB 2.589 44.602 42.059 -0.076 0.000 1.278 138 L HN 0.386 nan 8.230 nan 0.000 0.431 139 P HA 0.208 nan 4.420 nan 0.000 0.279 139 P C -1.010 176.285 177.300 -0.007 0.000 1.239 139 P CA -0.276 62.824 63.100 -0.000 0.000 0.789 139 P CB 1.275 32.980 31.700 0.009 0.000 0.933 140 T N 0.220 114.769 114.554 -0.007 0.000 2.912 140 T HA 0.470 4.820 4.350 -0.000 0.000 0.288 140 T C 0.138 174.830 174.700 -0.013 0.000 1.030 140 T CA -0.974 61.121 62.100 -0.009 0.000 1.020 140 T CB 1.111 69.975 68.868 -0.006 0.000 1.056 140 T HN 0.207 nan 8.240 nan 0.000 0.480 141 I N 2.791 123.351 120.570 -0.017 0.000 2.556 141 I HA 0.327 4.497 4.170 -0.000 0.000 0.284 141 I C -2.339 173.751 176.117 -0.044 0.000 1.114 141 I CA -2.316 58.966 61.300 -0.030 0.000 1.418 141 I CB 0.362 38.343 38.000 -0.032 0.000 1.394 141 I HN 0.478 nan 8.210 nan 0.000 0.552 142 P HA 0.239 nan 4.420 nan 0.000 0.267 142 P C -0.907 176.325 177.300 -0.113 0.000 1.209 142 P CA 0.382 63.442 63.100 -0.067 0.000 0.763 142 P CB 0.231 31.894 31.700 -0.061 0.000 0.816 143 I N 3.195 123.702 120.570 -0.106 0.000 2.569 143 I HA 0.381 4.551 4.170 -0.000 0.000 0.296 143 I C 0.178 176.217 176.117 -0.130 0.000 1.028 143 I CA -0.644 60.559 61.300 -0.161 0.000 1.082 143 I CB 2.199 40.148 38.000 -0.086 0.000 1.264 143 I HN 0.229 nan 8.210 nan 0.000 0.429 144 N N 4.136 122.720 118.700 -0.194 0.000 2.690 144 N HA 0.325 5.065 4.740 -0.000 0.000 0.255 144 N C 0.330 175.853 175.510 0.022 0.000 1.195 144 N CA -0.292 52.708 53.050 -0.082 0.000 0.790 144 N CB 1.654 40.085 38.487 -0.093 0.000 1.216 144 N HN 0.742 nan 8.380 nan 0.000 0.528 145 A N 2.634 125.528 122.820 0.124 0.000 2.139 145 A HA -0.147 4.173 4.320 -0.000 0.000 0.221 145 A C 1.909 179.614 177.584 0.202 0.000 1.159 145 A CA 1.243 53.435 52.037 0.257 0.000 0.662 145 A CB -0.073 19.015 19.000 0.146 0.000 0.796 145 A HN 0.689 nan 8.150 nan 0.000 0.463 146 R N -1.273 119.301 120.500 0.124 0.000 2.189 146 R HA 0.092 4.432 4.340 -0.000 0.000 0.203 146 R C 1.100 177.457 176.300 0.095 0.000 1.012 146 R CA 0.085 56.238 56.100 0.088 0.000 1.015 146 R CB -0.060 30.271 30.300 0.052 0.000 0.938 146 R HN 0.431 nan 8.270 nan 0.000 0.472 147 R N 1.564 122.124 120.500 0.100 0.000 2.570 147 R HA 0.055 4.395 4.340 -0.000 0.000 0.277 147 R C -0.891 175.466 176.300 0.094 0.000 1.039 147 R CA 0.199 56.339 56.100 0.067 0.000 1.065 147 R CB 0.640 30.945 30.300 0.008 0.000 0.964 147 R HN -0.170 nan 8.270 nan 0.000 0.428 148 V N 7.853 127.750 119.914 -0.028 0.000 2.384 148 V HA 0.362 4.482 4.120 -0.000 0.000 0.287 148 V C -1.920 173.912 176.094 -0.437 0.000 1.020 148 V CA -1.847 60.364 62.300 -0.149 0.000 0.850 148 V CB 1.529 33.270 31.823 -0.137 0.000 0.987 148 V HN 0.914 nan 8.190 nan 0.000 0.436 149 P HA 0.225 nan 4.420 nan 0.000 0.271 149 P C -0.952 176.154 177.300 -0.322 0.000 1.220 149 P CA 0.109 63.085 63.100 -0.208 0.000 0.768 149 P CB 0.569 32.261 31.700 -0.013 0.000 0.848 150 H N 1.895 120.990 119.070 0.041 0.000 2.622 150 H HA 0.386 4.942 4.556 -0.000 0.000 0.363 150 H C 0.584 175.925 175.328 0.022 0.000 1.151 150 H CA -1.013 55.053 56.048 0.029 0.000 1.184 150 H CB 1.394 31.171 29.762 0.024 0.000 1.643 150 H HN 0.340 nan 8.280 nan 0.000 0.531 151 I N 1.348 122.012 120.570 0.156 0.000 2.668 151 I HA 0.046 4.216 4.170 -0.000 0.000 0.285 151 I C 1.277 177.437 176.117 0.071 0.000 1.168 151 I CA 1.332 62.681 61.300 0.083 0.000 1.424 151 I CB 0.308 38.345 38.000 0.062 0.000 1.377 151 I HN 1.020 nan 8.210 nan 0.000 0.560 152 G N 3.934 112.761 108.800 0.046 0.000 2.201 152 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.212 152 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.212 152 G C -0.048 174.873 174.900 0.036 0.000 0.994 152 G CA -0.589 44.531 45.100 0.034 0.000 0.644 152 G HN 0.562 nan 8.290 nan 0.000 0.508 153 D N 0.782 121.211 120.400 0.048 0.000 2.414 153 D HA 0.414 5.054 4.640 -0.000 0.000 0.242 153 D C 0.878 177.172 176.300 -0.011 0.000 1.129 153 D CA -0.008 54.013 54.000 0.034 0.000 0.885 153 D CB 1.696 42.519 40.800 0.039 0.000 1.198 153 D HN 0.149 nan 8.370 nan 0.000 0.437 154 V N 2.783 122.676 119.914 -0.035 0.000 2.555 154 V HA 0.220 4.340 4.120 -0.000 0.000 0.286 154 V C 0.558 176.558 176.094 -0.158 0.000 1.044 154 V CA -0.226 62.004 62.300 -0.118 0.000 1.026 154 V CB 0.998 32.722 31.823 -0.164 0.000 0.981 154 V HN 0.368 nan 8.190 nan 0.000 0.480 155 V N 4.061 123.874 119.914 -0.169 0.000 3.001 155 V HA 0.732 4.852 4.120 -0.000 0.000 0.314 155 V C -0.825 175.166 176.094 -0.173 0.000 1.099 155 V CA -0.975 61.238 62.300 -0.145 0.000 0.989 155 V CB 2.205 33.982 31.823 -0.078 0.000 1.040 155 V HN 0.594 nan 8.190 nan 0.000 0.434 156 L N 2.734 123.875 121.223 -0.136 0.000 2.356 156 L HA 0.861 5.201 4.340 -0.000 0.000 0.277 156 L C 0.223 177.056 176.870 -0.062 0.000 0.996 156 L CA -0.802 53.972 54.840 -0.109 0.000 0.822 156 L CB 1.908 43.907 42.059 -0.101 0.000 1.256 156 L HN 0.984 nan 8.230 nan 0.000 0.413 157 A N 5.168 127.960 122.820 -0.045 0.000 2.290 157 A HA 0.807 5.127 4.320 -0.000 0.000 0.310 157 A C -0.523 177.048 177.584 -0.022 0.000 1.202 157 A CA -0.332 51.689 52.037 -0.028 0.000 0.837 157 A CB 0.402 19.389 19.000 -0.022 0.000 1.139 157 A HN 0.668 nan 8.150 nan 0.000 0.509 158 I N 2.451 123.008 120.570 -0.020 0.000 2.439 158 I HA 0.644 4.814 4.170 -0.000 0.000 0.285 158 I C 0.566 176.668 176.117 -0.026 0.000 1.021 158 I CA -0.165 61.124 61.300 -0.018 0.000 1.091 158 I CB 2.023 40.013 38.000 -0.016 0.000 1.242 158 I HN 0.825 nan 8.210 nan 0.000 0.439 159 G N 3.962 112.743 108.800 -0.031 0.000 2.634 159 G HA2 0.227 4.187 3.960 -0.000 0.000 0.309 159 G HA3 0.227 4.187 3.960 -0.000 0.000 0.309 159 G C -1.769 173.097 174.900 -0.057 0.000 1.299 159 G CA -0.486 44.582 45.100 -0.053 0.000 0.798 159 G HN 0.443 nan 8.290 nan 0.000 0.490 160 N N 1.121 119.764 118.700 -0.095 0.000 2.904 160 N HA 0.502 5.242 4.740 -0.000 0.000 0.257 160 N C -2.808 172.625 175.510 -0.128 0.000 1.363 160 N CA -1.608 51.388 53.050 -0.090 0.000 0.856 160 N CB 1.559 39.977 38.487 -0.115 0.000 1.166 160 N HN 0.076 nan 8.380 nan 0.000 0.499 161 P HA 0.096 nan 4.420 nan 0.000 0.271 161 P C -0.451 176.820 177.300 -0.049 0.000 1.220 161 P CA 0.222 63.222 63.100 -0.166 0.000 0.768 161 P CB 0.006 31.686 31.700 -0.032 0.000 0.848 162 Y N 1.127 121.428 120.300 0.001 0.000 3.769 162 Y HA -0.342 4.208 4.550 -0.000 0.000 0.214 162 Y C 1.176 177.106 175.900 0.050 0.000 1.142 162 Y CA 0.843 58.982 58.100 0.064 0.000 1.543 162 Y CB -2.684 35.823 38.460 0.079 0.000 1.467 162 Y HN 0.484 nan 8.280 nan 0.000 0.620 163 N N -0.606 118.146 118.700 0.086 0.000 2.708 163 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 163 N C 0.341 175.925 175.510 0.123 0.000 1.097 163 N CA 1.310 54.423 53.050 0.105 0.000 0.710 163 N CB -1.063 37.523 38.487 0.164 0.000 1.032 163 N HN 0.712 nan 8.380 nan 0.000 0.551 164 L N -1.306 119.987 121.223 0.117 0.000 2.492 164 L HA 0.283 4.623 4.340 -0.000 0.000 0.223 164 L C 1.434 178.349 176.870 0.076 0.000 1.132 164 L CA 0.626 55.527 54.840 0.101 0.000 0.850 164 L CB -0.326 41.799 42.059 0.111 0.000 0.966 164 L HN 0.496 nan 8.230 nan 0.000 0.454 165 G N -0.154 108.686 108.800 0.068 0.000 2.525 165 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.685 165 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.685 165 G C -0.772 174.150 174.900 0.036 0.000 1.285 165 G CA -0.882 44.252 45.100 0.056 0.000 0.849 165 G HN 0.010 nan 8.290 nan 0.000 0.653 166 Q N 0.055 119.872 119.800 0.028 0.000 2.398 166 Q HA 0.314 4.654 4.340 -0.000 0.000 0.329 166 Q C -0.031 175.980 176.000 0.017 0.000 1.079 166 Q CA 1.133 56.945 55.803 0.014 0.000 1.041 166 Q CB 0.116 28.863 28.738 0.015 0.000 1.084 166 Q HN 0.570 nan 8.270 nan 0.000 0.386 167 T N 5.125 119.685 114.554 0.010 0.000 2.863 167 T HA 0.540 4.890 4.350 -0.000 0.000 0.285 167 T C -0.637 174.069 174.700 0.010 0.000 1.009 167 T CA -0.657 61.454 62.100 0.017 0.000 0.989 167 T CB 0.841 69.724 68.868 0.025 0.000 1.004 167 T HN 0.415 nan 8.240 nan 0.000 0.455 168 I N 3.955 124.535 120.570 0.016 0.000 2.389 168 I HA 0.405 4.575 4.170 -0.000 0.000 0.288 168 I C 0.638 176.762 176.117 0.011 0.000 0.999 168 I CA -0.708 60.598 61.300 0.010 0.000 1.129 168 I CB 1.067 39.078 38.000 0.019 0.000 1.288 168 I HN 0.732 nan 8.210 nan 0.000 0.444 169 T N 3.060 117.613 114.554 -0.002 0.000 2.908 169 T HA 0.575 4.925 4.350 -0.000 0.000 0.290 169 T C -0.495 174.187 174.700 -0.031 0.000 1.034 169 T CA -0.790 61.308 62.100 -0.004 0.000 1.010 169 T CB 3.016 71.883 68.868 -0.001 0.000 1.068 169 T HN 0.556 nan 8.240 nan 0.000 0.481 170 Q N 0.681 120.461 119.800 -0.034 0.000 2.345 170 Q HA 0.695 5.035 4.340 -0.000 0.000 0.268 170 Q C -0.551 175.407 176.000 -0.071 0.000 1.054 170 Q CA -0.579 55.174 55.803 -0.083 0.000 0.835 170 Q CB 1.817 30.497 28.738 -0.096 0.000 1.339 170 Q HN 1.150 nan 8.270 nan 0.000 0.447 171 G N 2.092 110.832 108.800 -0.100 0.000 2.604 171 G HA2 0.575 4.535 3.960 -0.000 0.000 0.242 171 G HA3 0.575 4.535 3.960 -0.000 0.000 0.242 171 G C -1.201 173.649 174.900 -0.083 0.000 1.208 171 G CA -0.144 44.913 45.100 -0.072 0.000 0.912 171 G HN 0.757 nan 8.290 nan 0.000 0.502 172 I N -2.321 118.214 120.570 -0.059 0.000 3.195 172 I HA 0.669 4.839 4.170 -0.000 0.000 0.313 172 I C -1.073 175.023 176.117 -0.034 0.000 1.237 172 I CA -1.423 59.850 61.300 -0.045 0.000 0.963 172 I CB 2.304 40.288 38.000 -0.025 0.000 1.278 172 I HN 0.399 nan 8.210 nan 0.000 0.460 173 I N 2.355 122.916 120.570 -0.014 0.000 2.396 173 I HA 0.159 4.329 4.170 -0.000 0.000 0.289 173 I C 0.805 176.922 176.117 0.000 0.000 1.056 173 I CA 0.205 61.504 61.300 -0.000 0.000 1.365 173 I CB 1.563 39.576 38.000 0.022 0.000 1.407 173 I HN 0.672 nan 8.210 nan 0.000 0.509 174 S N 4.816 120.507 115.700 -0.015 0.000 2.486 174 S HA 0.400 4.870 4.470 -0.000 0.000 0.220 174 S C 0.474 175.076 174.600 0.002 0.000 1.011 174 S CA 0.141 58.329 58.200 -0.021 0.000 0.921 174 S CB 0.308 63.471 63.200 -0.060 0.000 0.785 174 S HN 0.814 nan 8.310 nan 0.000 0.517 175 A N 0.750 123.586 122.820 0.027 0.000 2.522 175 A HA 0.602 4.922 4.320 -0.000 0.000 0.291 175 A C -0.600 177.034 177.584 0.083 0.000 1.039 175 A CA -0.618 51.450 52.037 0.053 0.000 0.643 175 A CB 0.300 19.334 19.000 0.056 0.000 1.310 175 A HN 0.224 nan 8.150 nan 0.000 0.436 176 T N -2.299 112.306 114.554 0.085 0.000 2.887 176 T HA 0.703 5.053 4.350 -0.000 0.000 0.292 176 T C 0.879 175.634 174.700 0.092 0.000 1.087 176 T CA 0.153 62.306 62.100 0.090 0.000 1.009 176 T CB 1.185 70.090 68.868 0.062 0.000 1.203 176 T HN 2.655 nan 8.240 nan 0.000 0.518 177 G N 1.286 110.136 108.800 0.084 0.000 2.323 177 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.292 177 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.292 177 G C 0.122 175.083 174.900 0.102 0.000 1.040 177 G CA -0.084 45.060 45.100 0.073 0.000 0.942 177 G HN 0.737 nan 8.290 nan 0.000 0.506 178 R N -1.276 119.324 120.500 0.167 0.000 2.596 178 R HA 0.733 5.073 4.340 -0.000 0.000 0.267 178 R C 0.481 176.870 176.300 0.149 0.000 1.026 178 R CA -0.828 55.367 56.100 0.159 0.000 1.087 178 R CB 0.953 31.403 30.300 0.250 0.000 1.132 178 R HN 0.191 nan 8.270 nan 0.000 0.531 188 N N 0.127 118.765 118.700 -0.104 0.000 2.723 188 N HA 0.374 5.114 4.740 -0.000 0.000 0.290 188 N C -1.681 173.775 175.510 -0.089 0.000 1.882 188 N CA 0.073 53.091 53.050 -0.053 0.000 0.851 188 N CB 0.014 38.445 38.487 -0.093 0.000 1.234 188 N HN 0.155 nan 8.380 nan 0.000 0.491 189 F N 0.371 120.328 119.950 0.013 0.000 2.382 189 F HA 0.387 4.914 4.527 -0.000 0.000 0.331 189 F C 0.882 176.763 175.800 0.134 0.000 1.121 189 F CA -0.485 57.563 58.000 0.081 0.000 1.183 189 F CB 0.750 39.814 39.000 0.107 0.000 1.207 189 F HN -0.024 nan 8.300 nan 0.000 0.555 190 L N 1.762 123.190 121.223 0.343 0.000 2.334 190 L HA 0.392 4.732 4.340 -0.000 0.000 0.277 190 L C -0.234 176.807 176.870 0.285 0.000 1.075 190 L CA -0.590 54.389 54.840 0.232 0.000 0.804 190 L CB 1.408 43.556 42.059 0.149 0.000 1.174 190 L HN 0.577 nan 8.230 nan 0.000 0.438 191 Q N 1.597 121.495 119.800 0.163 0.000 2.316 191 Q HA 0.455 4.795 4.340 -0.000 0.000 0.264 191 Q C -1.027 174.932 176.000 -0.069 0.000 0.987 191 Q CA -0.342 55.456 55.803 -0.008 0.000 0.852 191 Q CB 2.206 30.929 28.738 -0.025 0.000 1.287 191 Q HN 0.638 nan 8.270 nan 0.000 0.448 192 T N 0.687 115.156 114.554 -0.143 0.000 2.906 192 T HA 0.269 4.619 4.350 -0.000 0.000 0.295 192 T C -0.698 173.922 174.700 -0.134 0.000 1.075 192 T CA -0.571 61.469 62.100 -0.100 0.000 1.005 192 T CB 1.118 69.952 68.868 -0.057 0.000 1.136 192 T HN 0.759 nan 8.240 nan 0.000 0.498 193 D N 1.295 121.638 120.400 -0.094 0.000 2.501 193 D HA 0.285 4.925 4.640 -0.000 0.000 0.226 193 D C 0.377 176.641 176.300 -0.060 0.000 1.198 193 D CA -0.384 53.565 54.000 -0.085 0.000 0.830 193 D CB -0.090 40.668 40.800 -0.070 0.000 1.014 193 D HN 0.563 nan 8.370 nan 0.000 0.496 194 A N 0.497 123.281 122.820 -0.059 0.000 2.354 194 A HA 0.407 4.727 4.320 -0.000 0.000 0.281 194 A C 0.554 178.119 177.584 -0.033 0.000 1.174 194 A CA -0.453 51.558 52.037 -0.045 0.000 0.828 194 A CB 0.232 19.203 19.000 -0.049 0.000 1.099 194 A HN 0.147 nan 8.150 nan 0.000 0.516 195 S N 2.455 118.145 115.700 -0.017 0.000 2.737 195 S HA 0.095 4.565 4.470 -0.000 0.000 0.315 195 S C 0.167 174.768 174.600 0.002 0.000 1.236 195 S CA 0.409 58.609 58.200 -0.000 0.000 1.093 195 S CB -0.486 62.725 63.200 0.018 0.000 0.832 195 S HN 0.460 nan 8.310 nan 0.000 0.507 196 I N 4.509 125.081 120.570 0.003 0.000 2.433 196 I HA 0.475 4.645 4.170 -0.000 0.000 0.292 196 I C 0.351 176.475 176.117 0.011 0.000 1.001 196 I CA -0.596 60.705 61.300 0.002 0.000 1.119 196 I CB 1.537 39.540 38.000 0.005 0.000 1.289 196 I HN 0.516 nan 8.210 nan 0.000 0.438 197 N N 2.080 120.765 118.700 -0.025 0.000 2.629 197 N HA 0.213 4.953 4.740 -0.000 0.000 0.279 197 N C -0.786 174.618 175.510 -0.177 0.000 1.344 197 N CA -0.744 52.266 53.050 -0.066 0.000 0.789 197 N CB 1.275 39.725 38.487 -0.062 0.000 1.508 197 N HN 0.546 nan 8.380 nan 0.000 0.516 198 H N -0.370 118.478 119.070 -0.370 0.000 3.034 198 H HA 0.239 4.795 4.556 -0.000 0.000 0.324 198 H C 1.233 176.320 175.328 -0.402 0.000 1.015 198 H CA 2.109 57.953 56.048 -0.339 0.000 1.429 198 H CB -0.160 29.396 29.762 -0.344 0.000 1.429 198 H HN 0.844 nan 8.280 nan 0.000 0.585 199 G N 3.606 111.950 108.800 -0.760 0.000 2.238 199 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 199 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 199 G C 1.237 175.955 174.900 -0.303 0.000 0.996 199 G CA 0.376 45.129 45.100 -0.578 0.000 0.632 199 G HN 0.651 nan 8.290 nan 0.000 0.503 200 N N 0.790 119.362 118.700 -0.214 0.000 2.457 200 N HA 0.221 4.961 4.740 -0.000 0.000 0.180 200 N C 0.954 176.423 175.510 -0.069 0.000 1.050 200 N CA 0.716 53.698 53.050 -0.114 0.000 0.906 200 N CB 0.136 38.582 38.487 -0.069 0.000 0.968 200 N HN 0.394 nan 8.380 nan 0.000 0.445 201 S N -0.546 115.123 115.700 -0.052 0.000 2.552 201 S HA 0.304 4.774 4.470 -0.000 0.000 0.289 201 S C 1.423 175.982 174.600 -0.068 0.000 1.304 201 S CA 0.501 58.699 58.200 -0.005 0.000 1.063 201 S CB 0.803 64.043 63.200 0.066 0.000 0.848 201 S HN 0.563 nan 8.310 nan 0.000 0.499 202 G N 2.025 110.805 108.800 -0.034 0.000 2.241 202 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 202 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 202 G C 0.466 175.346 174.900 -0.033 0.000 0.998 202 G CA -0.069 45.002 45.100 -0.049 0.000 0.621 202 G HN 1.125 nan 8.290 nan 0.000 0.519 203 G N 0.116 108.896 108.800 -0.033 0.000 2.653 203 G HA2 0.682 4.642 3.960 -0.000 0.000 0.265 203 G HA3 0.682 4.642 3.960 -0.000 0.000 0.265 203 G C 0.345 175.241 174.900 -0.007 0.000 1.237 203 G CA 0.554 45.637 45.100 -0.028 0.000 0.946 203 G HN 1.566 nan 8.290 nan 0.000 0.522 204 A N -0.956 121.857 122.820 -0.011 0.000 2.312 204 A HA 0.653 4.973 4.320 -0.000 0.000 0.328 204 A C -0.896 176.683 177.584 -0.008 0.000 1.158 204 A CA -0.494 51.539 52.037 -0.006 0.000 0.821 204 A CB 1.508 20.498 19.000 -0.017 0.000 1.170 204 A HN 0.820 nan 8.150 nan 0.000 0.490 205 L N 3.457 124.679 121.223 -0.001 0.000 2.319 205 L HA 0.657 4.997 4.340 -0.000 0.000 0.281 205 L C -0.330 176.523 176.870 -0.029 0.000 1.005 205 L CA -0.309 54.526 54.840 -0.008 0.000 0.828 205 L CB 1.501 43.572 42.059 0.020 0.000 1.227 205 L HN 0.774 nan 8.230 nan 0.000 0.415 206 V N 2.074 121.958 119.914 -0.050 0.000 3.074 206 V HA 0.776 4.896 4.120 -0.000 0.000 0.314 206 V C -0.382 175.665 176.094 -0.079 0.000 1.117 206 V CA -0.797 61.459 62.300 -0.073 0.000 1.014 206 V CB 1.849 33.630 31.823 -0.070 0.000 1.057 206 V HN 0.869 nan 8.190 nan 0.000 0.438 207 N N 0.442 119.093 118.700 -0.082 0.000 2.448 207 N HA 0.275 5.015 4.740 -0.000 0.000 0.274 207 N C 1.123 176.597 175.510 -0.061 0.000 1.239 207 N CA -0.064 52.942 53.050 -0.073 0.000 0.982 207 N CB 0.572 39.026 38.487 -0.055 0.000 1.199 207 N HN 0.986 nan 8.380 nan 0.000 0.576 208 S N -1.161 114.514 115.700 -0.041 0.000 2.528 208 S HA -0.070 4.400 4.470 -0.000 0.000 0.244 208 S C 1.168 175.807 174.600 0.065 0.000 0.982 208 S CA 0.523 58.748 58.200 0.041 0.000 0.953 208 S CB -0.805 62.480 63.200 0.141 0.000 0.754 208 S HN 0.545 nan 8.310 nan 0.000 0.529 209 L N -0.259 120.974 121.223 0.017 0.000 2.556 209 L HA 0.399 4.739 4.340 -0.000 0.000 0.226 209 L C 1.966 178.831 176.870 -0.009 0.000 1.089 209 L CA 0.411 55.256 54.840 0.009 0.000 0.864 209 L CB -0.309 41.747 42.059 -0.005 0.000 1.067 209 L HN 0.559 nan 8.230 nan 0.000 0.477 210 G N 0.284 109.068 108.800 -0.027 0.000 2.184 210 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.206 210 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.206 210 G C 0.004 174.859 174.900 -0.074 0.000 0.995 210 G CA -0.466 44.611 45.100 -0.039 0.000 0.651 210 G HN 0.379 nan 8.290 nan 0.000 0.511 211 E N 0.223 120.362 120.200 -0.101 0.000 2.354 211 E HA 0.526 4.876 4.350 -0.000 0.000 0.269 211 E C 0.588 177.054 176.600 -0.224 0.000 1.036 211 E CA -0.680 55.617 56.400 -0.172 0.000 0.876 211 E CB 1.691 31.278 29.700 -0.189 0.000 1.009 211 E HN 0.243 nan 8.360 nan 0.000 0.416 215 I N 2.004 122.625 120.570 0.085 0.000 2.355 215 I HA 0.300 4.470 4.170 -0.000 0.000 0.288 215 I C -0.435 175.743 176.117 0.101 0.000 0.999 215 I CA -1.422 59.920 61.300 0.070 0.000 1.163 215 I CB 0.919 38.950 38.000 0.051 0.000 1.316 215 I HN 0.300 nan 8.210 nan 0.000 0.454 216 N N 4.943 123.694 118.700 0.085 0.000 2.447 216 N HA 0.096 4.836 4.740 -0.000 0.000 0.263 216 N C 0.845 176.440 175.510 0.141 0.000 1.226 216 N CA 0.305 53.422 53.050 0.110 0.000 0.906 216 N CB 1.276 39.799 38.487 0.060 0.000 1.060 216 N HN 0.549 nan 8.380 nan 0.000 0.468 217 T N 1.624 116.310 114.554 0.221 0.000 3.348 217 T HA 0.279 4.629 4.350 -0.000 0.000 0.233 217 T C 0.410 175.248 174.700 0.230 0.000 0.960 217 T CA 0.286 62.543 62.100 0.262 0.000 1.343 217 T CB 0.330 69.424 68.868 0.376 0.000 1.068 217 T HN 0.166 nan 8.240 nan 0.000 0.410 218 L N 0.209 121.559 121.223 0.212 0.000 2.341 218 L HA 0.621 4.961 4.340 -0.000 0.000 0.254 218 L C -0.550 176.425 176.870 0.175 0.000 1.040 218 L CA -0.649 54.282 54.840 0.152 0.000 0.837 218 L CB 1.810 43.912 42.059 0.073 0.000 1.425 218 L HN 0.175 nan 8.230 nan 0.000 0.414 219 S N 0.703 116.476 115.700 0.122 0.000 2.433 219 S HA 0.417 4.887 4.470 -0.000 0.000 0.310 219 S C -0.607 174.093 174.600 0.167 0.000 1.097 219 S CA -0.461 57.806 58.200 0.111 0.000 1.103 219 S CB 0.051 63.291 63.200 0.067 0.000 0.992 219 S HN 0.320 nan 8.310 nan 0.000 0.469 220 F N 5.640 125.630 119.950 0.065 0.000 2.590 220 F HA 0.259 4.786 4.527 0.000 0.000 0.389 220 F C 0.343 176.169 175.800 0.042 0.000 1.049 220 F CA 0.649 58.718 58.000 0.115 0.000 1.199 220 F CB 0.187 39.294 39.000 0.179 0.000 1.058 220 F HN 0.585 nan 8.300 nan 0.000 0.556 221 D N 4.347 124.586 120.400 -0.269 0.000 2.781 221 D HA 0.395 5.035 4.640 -0.000 0.000 0.295 221 D C -1.187 174.918 176.300 -0.326 0.000 1.143 221 D CA -0.703 53.208 54.000 -0.148 0.000 1.076 221 D CB 1.543 42.305 40.800 -0.062 0.000 1.444 221 D HN 0.403 nan 8.370 nan 0.000 0.567 222 K N 0.114 120.430 120.400 -0.140 0.000 5.381 222 K HA -0.040 4.280 4.320 -0.000 0.000 0.853 222 K C -0.597 175.970 176.600 -0.054 0.000 1.661 222 K CA -0.100 56.115 56.287 -0.120 0.000 1.556 222 K CB -1.155 31.230 32.500 -0.190 0.000 2.466 222 K HN 0.295 nan 8.250 nan 0.000 0.269 229 P HA 0.358 nan 4.420 nan 0.000 0.265 229 P C -0.498 176.856 177.300 0.090 0.000 1.193 229 P CA -0.194 62.998 63.100 0.155 0.000 0.765 229 P CB 0.689 32.604 31.700 0.359 0.000 0.823 230 E N 1.275 121.500 120.200 0.042 0.000 2.199 230 E HA 0.437 4.787 4.350 -0.000 0.000 0.265 230 E C 0.229 176.818 176.600 -0.017 0.000 0.882 230 E CA -0.676 55.734 56.400 0.017 0.000 0.759 230 E CB 0.779 30.486 29.700 0.011 0.000 1.148 230 E HN 0.674 nan 8.360 nan 0.000 0.412 231 G N 4.765 113.553 108.800 -0.020 0.000 2.323 231 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.292 231 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.292 231 G C -0.091 174.741 174.900 -0.114 0.000 1.040 231 G CA 0.494 45.561 45.100 -0.055 0.000 0.942 231 G HN 0.513 nan 8.290 nan 0.000 0.506 232 I N 0.883 121.371 120.570 -0.136 0.000 2.495 232 I HA 0.539 4.709 4.170 -0.000 0.000 0.277 232 I C 0.768 176.669 176.117 -0.361 0.000 1.045 232 I CA -0.363 60.762 61.300 -0.292 0.000 1.135 232 I CB 1.402 39.205 38.000 -0.328 0.000 1.241 232 I HN 0.231 nan 8.210 nan 0.000 0.469 233 G N 4.599 113.127 108.800 -0.453 0.000 2.537 233 G HA2 0.812 4.772 3.960 -0.000 0.000 0.308 233 G HA3 0.812 4.772 3.960 -0.000 0.000 0.308 233 G C -1.335 173.205 174.900 -0.600 0.000 1.237 233 G CA -0.404 44.469 45.100 -0.378 0.000 0.968 233 G HN 0.266 nan 8.290 nan 0.000 0.481 234 F N -0.255 119.726 119.950 0.052 0.000 2.577 234 F HA 0.776 5.303 4.527 -0.000 0.000 0.318 234 F C 0.420 176.341 175.800 0.202 0.000 1.065 234 F CA -0.704 57.354 58.000 0.097 0.000 0.929 234 F CB 2.898 41.850 39.000 -0.081 0.000 1.237 234 F HN 0.696 nan 8.300 nan 0.000 0.468 235 A N 2.125 125.252 122.820 0.512 0.000 2.520 235 A HA 0.703 5.023 4.320 -0.000 0.000 0.298 235 A C -1.397 176.359 177.584 0.286 0.000 1.051 235 A CA -0.669 51.576 52.037 0.347 0.000 0.690 235 A CB 1.077 20.189 19.000 0.188 0.000 1.281 235 A HN 0.549 nan 8.150 nan 0.000 0.402 236 I N 3.438 124.080 120.570 0.120 0.000 2.533 236 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 236 I C -1.926 174.166 176.117 -0.040 0.000 1.109 236 I CA -1.798 59.427 61.300 -0.124 0.000 1.412 236 I CB 0.296 38.220 38.000 -0.126 0.000 1.396 236 I HN 0.381 nan 8.210 nan 0.000 0.543 237 P HA -0.048 nan 4.420 nan 0.000 0.265 237 P C 0.885 178.146 177.300 -0.065 0.000 1.193 237 P CA -0.051 63.022 63.100 -0.046 0.000 0.765 237 P CB 0.231 31.856 31.700 -0.125 0.000 0.823 238 F N 2.617 122.540 119.950 -0.045 0.000 2.236 238 F HA -0.195 4.332 4.527 0.000 0.000 0.302 238 F C 1.902 177.673 175.800 -0.048 0.000 1.073 238 F CA 1.160 59.135 58.000 -0.043 0.000 1.336 238 F CB -1.201 37.779 39.000 -0.035 0.000 1.040 238 F HN 0.234 nan 8.300 nan 0.000 0.507 239 Q N 0.348 119.594 119.800 -0.923 0.000 2.123 239 Q HA -0.099 4.241 4.340 -0.000 0.000 0.199 239 Q C 2.245 178.071 176.000 -0.289 0.000 0.966 239 Q CA 1.421 56.842 55.803 -0.637 0.000 0.845 239 Q CB -0.294 28.035 28.738 -0.681 0.000 0.907 239 Q HN 0.568 nan 8.270 nan 0.000 0.439 240 L N 0.370 121.443 121.223 -0.250 0.000 2.156 240 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 240 L C 2.051 178.850 176.870 -0.120 0.000 1.095 240 L CA 1.660 56.398 54.840 -0.170 0.000 0.770 240 L CB -0.519 41.432 42.059 -0.180 0.000 0.914 240 L HN 0.071 nan 8.230 nan 0.000 0.439 241 A N -1.159 121.604 122.820 -0.094 0.000 1.855 241 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 241 A C 2.243 179.809 177.584 -0.029 0.000 1.191 241 A CA 2.253 54.265 52.037 -0.042 0.000 0.613 241 A CB -1.256 17.749 19.000 0.008 0.000 0.829 241 A HN 0.484 nan 8.150 nan 0.000 0.442 242 T N -0.164 114.382 114.554 -0.013 0.000 2.720 242 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 242 T C 1.956 176.631 174.700 -0.042 0.000 1.037 242 T CA 1.710 63.806 62.100 -0.006 0.000 1.144 242 T CB -0.216 68.668 68.868 0.027 0.000 0.864 242 T HN 0.597 nan 8.240 nan 0.000 0.444 243 K N 0.287 120.650 120.400 -0.062 0.000 2.009 243 K HA -0.097 4.223 4.320 -0.000 0.000 0.210 243 K C 1.115 177.678 176.600 -0.062 0.000 1.049 243 K CA 0.922 57.169 56.287 -0.066 0.000 0.929 243 K CB -0.215 32.237 32.500 -0.081 0.000 0.714 243 K HN 0.150 nan 8.250 nan 0.000 0.440 247 K N 0.962 121.316 120.400 -0.077 0.000 2.103 247 K HA 0.174 4.494 4.320 -0.000 0.000 0.204 247 K C 2.100 178.665 176.600 -0.059 0.000 1.052 247 K CA 0.613 56.864 56.287 -0.061 0.000 0.945 247 K CB 0.380 32.850 32.500 -0.049 0.000 0.722 247 K HN 0.082 nan 8.250 nan 0.000 0.443 248 L N 0.756 121.941 121.223 -0.063 0.000 2.217 248 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 248 L C 2.126 178.960 176.870 -0.060 0.000 1.107 248 L CA 0.803 55.614 54.840 -0.048 0.000 0.783 248 L CB -0.169 41.868 42.059 -0.036 0.000 0.919 248 L HN 0.165 nan 8.230 nan 0.000 0.442 249 I N -0.817 119.683 120.570 -0.118 0.000 2.480 249 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 249 I C 2.654 178.708 176.117 -0.105 0.000 1.124 249 I CA 0.753 61.951 61.300 -0.169 0.000 1.444 249 I CB -0.135 37.623 38.000 -0.404 0.000 1.098 249 I HN 0.180 nan 8.210 nan 0.000 0.428 250 R N 0.560 121.005 120.500 -0.092 0.000 2.200 250 R HA -0.072 4.268 4.340 -0.000 0.000 0.208 250 R C 0.733 177.011 176.300 -0.036 0.000 1.033 250 R CA 1.220 57.284 56.100 -0.060 0.000 1.000 250 R CB 0.287 30.551 30.300 -0.061 0.000 0.906 250 R HN 0.305 nan 8.270 nan 0.000 0.462 251 D N -2.468 117.912 120.400 -0.033 0.000 2.486 251 D HA 0.162 4.802 4.640 -0.000 0.000 0.243 251 D C 0.876 177.168 176.300 -0.013 0.000 1.146 251 D CA 0.783 54.771 54.000 -0.021 0.000 0.821 251 D CB 1.281 42.068 40.800 -0.022 0.000 1.201 251 D HN 0.316 nan 8.370 nan 0.000 0.525 252 G N 1.632 110.423 108.800 -0.014 0.000 2.205 252 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.261 252 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.261 252 G C 0.499 175.396 174.900 -0.004 0.000 0.980 252 G CA 0.366 45.464 45.100 -0.003 0.000 0.632 252 G HN 0.356 nan 8.290 nan 0.000 0.533 253 R N -1.776 118.718 120.500 -0.011 0.000 2.728 253 R HA 0.541 4.881 4.340 -0.000 0.000 0.274 253 R C -1.317 174.973 176.300 -0.017 0.000 1.030 253 R CA -0.814 55.280 56.100 -0.010 0.000 0.876 253 R CB 1.399 31.695 30.300 -0.006 0.000 1.259 253 R HN 0.146 nan 8.270 nan 0.000 0.468 254 V N 3.103 123.007 119.914 -0.016 0.000 2.364 254 V HA 0.345 4.465 4.120 -0.000 0.000 0.272 254 V C 0.515 176.598 176.094 -0.017 0.000 1.036 254 V CA -0.311 61.976 62.300 -0.021 0.000 0.880 254 V CB 0.827 32.636 31.823 -0.023 0.000 0.991 254 V HN 0.471 nan 8.190 nan 0.000 0.460 255 I N 0.000 120.559 120.570 -0.018 0.000 2.984 255 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 255 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 255 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494