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 2b35_1_F DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTXXXXX DATA SEQUENCE XXXXXXXXXX XXQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.711 174.700 0.018 0.000 1.109 2 T CA 0.000 62.112 62.100 0.020 0.000 1.349 2 T CB 0.000 68.887 68.868 0.032 0.000 0.612 3 G N -0.723 108.093 108.800 0.027 0.000 2.658 3 G HA2 0.623 4.584 3.960 0.001 0.000 0.292 3 G HA3 0.623 4.584 3.960 0.001 0.000 0.292 3 G C 0.500 175.431 174.900 0.052 0.000 1.320 3 G CA -0.820 44.297 45.100 0.027 0.000 0.933 3 G HN 0.874 nan 8.290 nan 0.000 0.476 4 L N -0.834 120.420 121.223 0.053 0.000 2.043 4 L HA -0.032 4.309 4.340 0.001 0.000 0.212 4 L C 1.183 178.120 176.870 0.112 0.000 1.075 4 L CA 1.267 56.163 54.840 0.094 0.000 0.752 4 L CB 0.020 42.123 42.059 0.073 0.000 0.891 4 L HN 0.260 nan 8.230 nan 0.000 0.432 5 L N -0.392 120.873 121.223 0.070 0.000 3.154 5 L HA 0.269 4.610 4.340 0.001 0.000 0.266 5 L C -0.087 176.808 176.870 0.041 0.000 1.300 5 L CA -0.136 54.738 54.840 0.057 0.000 1.028 5 L CB -0.108 41.977 42.059 0.042 0.000 1.412 5 L HN -0.007 nan 8.230 nan 0.000 0.564 6 D N 0.693 121.120 120.400 0.046 0.000 2.417 6 D HA 0.277 4.917 4.640 0.001 0.000 0.250 6 D C 1.204 177.520 176.300 0.027 0.000 1.166 6 D CA 1.301 55.321 54.000 0.033 0.000 0.881 6 D CB 1.228 42.050 40.800 0.037 0.000 1.164 6 D HN 0.504 nan 8.370 nan 0.000 0.467 7 G N 3.115 111.926 108.800 0.018 0.000 2.148 7 G HA2 -0.297 3.663 3.960 0.001 0.000 0.254 7 G HA3 -0.297 3.663 3.960 0.001 0.000 0.254 7 G C 0.322 175.228 174.900 0.010 0.000 0.981 7 G CA 0.180 45.288 45.100 0.012 0.000 0.670 7 G HN 0.503 nan 8.290 nan 0.000 0.528 8 K N 0.303 120.710 120.400 0.012 0.000 2.183 8 K HA 0.521 4.841 4.320 0.001 0.000 0.274 8 K C 0.382 176.985 176.600 0.005 0.000 1.009 8 K CA -0.644 55.648 56.287 0.009 0.000 0.888 8 K CB 1.026 33.535 32.500 0.016 0.000 1.078 8 K HN 0.189 nan 8.250 nan 0.000 0.459 9 R N 3.139 123.640 120.500 0.001 0.000 2.295 9 R HA 0.460 4.800 4.340 0.001 0.000 0.324 9 R C -0.546 175.751 176.300 -0.005 0.000 0.968 9 R CA -0.478 55.621 56.100 -0.003 0.000 0.837 9 R CB 0.733 31.030 30.300 -0.005 0.000 1.133 9 R HN 0.453 nan 8.270 nan 0.000 0.450 10 I N 3.448 124.015 120.570 -0.004 0.000 2.533 10 I HA 0.237 4.407 4.170 0.001 0.000 0.290 10 I C -0.783 175.331 176.117 -0.005 0.000 1.056 10 I CA -0.813 60.485 61.300 -0.003 0.000 1.057 10 I CB 2.305 40.308 38.000 0.004 0.000 1.240 10 I HN 0.393 nan 8.210 nan 0.000 0.423 11 L N 7.542 128.760 121.223 -0.007 0.000 2.290 11 L HA 0.541 4.881 4.340 0.001 0.000 0.284 11 L C -0.954 175.918 176.870 0.003 0.000 1.078 11 L CA -0.225 54.610 54.840 -0.007 0.000 0.815 11 L CB 0.854 42.903 42.059 -0.016 0.000 1.162 11 L HN 0.343 nan 8.230 nan 0.000 0.435 12 V N 4.617 124.534 119.914 0.005 0.000 2.407 12 V HA 0.501 4.621 4.120 0.001 0.000 0.291 12 V C -0.045 176.057 176.094 0.013 0.000 1.018 12 V CA -0.393 61.916 62.300 0.014 0.000 0.842 12 V CB 1.528 33.359 31.823 0.012 0.000 0.996 12 V HN 0.896 nan 8.190 nan 0.000 0.426 13 S N 2.741 118.446 115.700 0.009 0.000 2.704 13 S HA 0.892 5.362 4.470 0.001 0.000 0.305 13 S C 0.803 175.399 174.600 -0.007 0.000 1.107 13 S CA 0.120 58.315 58.200 -0.008 0.000 0.993 13 S CB 1.899 65.073 63.200 -0.044 0.000 1.110 13 S HN 2.072 nan 8.310 nan 0.000 0.534 14 G N 0.013 108.809 108.800 -0.008 0.000 2.195 14 G HA2 -0.189 3.772 3.960 0.001 0.000 0.224 14 G HA3 -0.189 3.772 3.960 0.001 0.000 0.224 14 G C -0.119 174.814 174.900 0.055 0.000 0.990 14 G CA -0.143 44.959 45.100 0.004 0.000 0.639 14 G HN 0.809 nan 8.290 nan 0.000 0.514 15 I N 0.818 121.433 120.570 0.075 0.000 2.471 15 I HA 0.451 4.621 4.170 0.001 0.000 0.286 15 I C 1.333 177.496 176.117 0.076 0.000 1.079 15 I CA -0.008 61.355 61.300 0.104 0.000 1.398 15 I CB 1.169 39.252 38.000 0.139 0.000 1.403 15 I HN 0.167 nan 8.210 nan 0.000 0.530 16 I N 4.089 124.695 120.570 0.061 0.000 4.578 16 I HA 0.095 4.266 4.170 0.001 0.000 0.312 16 I C 0.765 176.878 176.117 -0.007 0.000 1.224 16 I CA 0.586 61.908 61.300 0.036 0.000 1.318 16 I CB 0.749 38.781 38.000 0.053 0.000 1.388 16 I HN 0.681 nan 8.210 nan 0.000 0.461 17 T N -2.337 112.203 114.554 -0.023 0.000 2.910 17 T HA 0.249 4.599 4.350 0.001 0.000 0.287 17 T C 0.660 175.237 174.700 -0.205 0.000 1.050 17 T CA 0.005 62.048 62.100 -0.095 0.000 1.011 17 T CB 1.143 69.976 68.868 -0.059 0.000 1.195 17 T HN 0.282 nan 8.240 nan 0.000 0.540 18 D N -0.103 120.059 120.400 -0.397 0.000 2.269 18 D HA -0.090 4.550 4.640 0.001 0.000 0.208 18 D C 1.549 177.679 176.300 -0.284 0.000 0.963 18 D CA 0.529 54.021 54.000 -0.847 0.000 0.864 18 D CB -0.124 40.163 40.800 -0.856 0.000 0.936 18 D HN 0.392 nan 8.370 nan 0.000 0.505 19 S N -0.295 115.366 115.700 -0.065 0.000 2.603 19 S HA 0.037 4.507 4.470 0.001 0.000 0.220 19 S C 0.567 175.259 174.600 0.154 0.000 0.967 19 S CA -0.330 57.930 58.200 0.101 0.000 0.920 19 S CB -0.205 63.020 63.200 0.041 0.000 0.773 19 S HN 0.152 nan 8.310 nan 0.000 0.529 20 S N 1.280 117.071 115.700 0.151 0.000 2.562 20 S HA 0.235 4.705 4.470 0.001 0.000 0.281 20 S C 1.403 176.175 174.600 0.288 0.000 1.333 20 S CA -0.311 57.997 58.200 0.180 0.000 1.052 20 S CB 0.474 63.767 63.200 0.155 0.000 0.884 20 S HN 0.384 nan 8.310 nan 0.000 0.506 21 I N 2.253 122.942 120.570 0.198 0.000 2.454 21 I HA -0.200 3.971 4.170 0.001 0.000 0.254 21 I C 2.423 178.672 176.117 0.220 0.000 1.156 21 I CA 1.107 62.523 61.300 0.194 0.000 1.433 21 I CB -0.528 37.544 38.000 0.120 0.000 1.082 21 I HN 0.731 nan 8.210 nan 0.000 0.432 22 A N 0.966 123.897 122.820 0.185 0.000 1.930 22 A HA -0.231 4.089 4.320 0.001 0.000 0.217 22 A C 2.198 179.886 177.584 0.173 0.000 1.175 22 A CA 1.165 53.291 52.037 0.149 0.000 0.627 22 A CB -0.843 18.223 19.000 0.110 0.000 0.815 22 A HN 0.417 nan 8.150 nan 0.000 0.443 23 F N 0.748 120.738 119.950 0.067 0.000 2.065 23 F HA -0.268 4.259 4.527 0.000 0.000 0.298 23 F C 2.276 178.051 175.800 -0.042 0.000 1.112 23 F CA 2.483 60.476 58.000 -0.012 0.000 1.212 23 F CB -0.665 38.296 39.000 -0.065 0.000 0.975 23 F HN 0.419 nan 8.300 nan 0.000 0.476 24 H N -0.328 118.779 119.070 0.061 0.000 2.387 24 H HA -0.076 4.480 4.556 0.000 0.000 0.299 24 H C 2.308 177.593 175.328 -0.071 0.000 1.090 24 H CA 2.083 58.105 56.048 -0.044 0.000 1.332 24 H CB -0.446 29.351 29.762 0.059 0.000 1.386 24 H HN 0.303 nan 8.280 nan 0.000 0.516 25 I N 0.252 120.882 120.570 0.099 0.000 2.179 25 I HA -0.298 3.873 4.170 0.001 0.000 0.242 25 I C 2.672 178.777 176.117 -0.020 0.000 1.088 25 I CA 1.063 62.392 61.300 0.048 0.000 1.357 25 I CB -0.429 37.611 38.000 0.066 0.000 1.051 25 I HN 0.321 nan 8.210 nan 0.000 0.409 26 A N 0.826 123.608 122.820 -0.063 0.000 1.865 26 A HA -0.287 4.034 4.320 0.001 0.000 0.217 26 A C 2.468 179.942 177.584 -0.183 0.000 1.191 26 A CA 2.140 54.108 52.037 -0.114 0.000 0.623 26 A CB -0.775 18.147 19.000 -0.129 0.000 0.826 26 A HN 0.372 nan 8.150 nan 0.000 0.444 27 R N -0.561 119.743 120.500 -0.327 0.000 2.083 27 R HA -0.114 4.227 4.340 0.001 0.000 0.237 27 R C 1.934 178.135 176.300 -0.166 0.000 1.137 27 R CA 1.937 57.829 56.100 -0.347 0.000 0.951 27 R CB -0.393 29.571 30.300 -0.560 0.000 0.851 27 R HN 0.328 nan 8.270 nan 0.000 0.434 28 V N 0.841 120.699 119.914 -0.094 0.000 2.453 28 V HA -0.140 3.980 4.120 0.001 0.000 0.247 28 V C 2.450 178.527 176.094 -0.028 0.000 1.048 28 V CA 1.654 63.933 62.300 -0.035 0.000 1.049 28 V CB -0.487 31.341 31.823 0.008 0.000 0.672 28 V HN 0.525 nan 8.190 nan 0.000 0.457 29 A N -0.648 122.154 122.820 -0.030 0.000 1.902 29 A HA -0.297 4.024 4.320 0.001 0.000 0.217 29 A C 2.186 179.756 177.584 -0.023 0.000 1.181 29 A CA 2.027 54.055 52.037 -0.015 0.000 0.623 29 A CB -0.462 18.530 19.000 -0.012 0.000 0.818 29 A HN 0.596 nan 8.150 nan 0.000 0.443 30 Q N -0.812 118.960 119.800 -0.047 0.000 2.079 30 Q HA -0.179 4.161 4.340 0.001 0.000 0.200 30 Q C 1.957 177.936 176.000 -0.036 0.000 0.974 30 Q CA 1.437 57.213 55.803 -0.045 0.000 0.840 30 Q CB -0.184 28.513 28.738 -0.068 0.000 0.898 30 Q HN 0.758 nan 8.270 nan 0.000 0.430 31 E N 0.171 120.346 120.200 -0.043 0.000 2.233 31 E HA -0.206 4.144 4.350 0.001 0.000 0.199 31 E C 0.830 177.422 176.600 -0.014 0.000 1.004 31 E CA 0.892 57.275 56.400 -0.029 0.000 0.819 31 E CB 0.200 29.882 29.700 -0.029 0.000 0.738 31 E HN 0.254 nan 8.360 nan 0.000 0.478 32 Q N -1.081 118.715 119.800 -0.008 0.000 2.182 32 Q HA 0.176 4.516 4.340 0.001 0.000 0.270 32 Q C 0.401 176.408 176.000 0.011 0.000 0.861 32 Q CA 0.420 56.226 55.803 0.006 0.000 1.098 32 Q CB 1.501 30.248 28.738 0.015 0.000 1.188 32 Q HN 0.357 nan 8.270 nan 0.000 0.464 33 G N 0.784 109.586 108.800 0.003 0.000 2.136 33 G HA2 -0.274 3.687 3.960 0.001 0.000 0.242 33 G HA3 -0.274 3.687 3.960 0.001 0.000 0.242 33 G C 0.281 175.185 174.900 0.006 0.000 0.989 33 G CA 0.159 45.262 45.100 0.006 0.000 0.682 33 G HN 0.550 nan 8.290 nan 0.000 0.522 34 A N -0.400 122.421 122.820 0.002 0.000 2.316 34 A HA 0.726 5.046 4.320 0.001 0.000 0.284 34 A C 0.452 178.032 177.584 -0.006 0.000 1.115 34 A CA 0.139 52.176 52.037 0.001 0.000 0.812 34 A CB 0.771 19.771 19.000 0.001 0.000 1.064 34 A HN 0.569 nan 8.150 nan 0.000 0.489 35 Q N 1.979 121.777 119.800 -0.004 0.000 2.325 35 Q HA 0.556 4.896 4.340 0.001 0.000 0.262 35 Q C -1.612 174.383 176.000 -0.009 0.000 0.968 35 Q CA -0.263 55.535 55.803 -0.007 0.000 0.877 35 Q CB 0.727 29.462 28.738 -0.005 0.000 1.253 35 Q HN 0.734 nan 8.270 nan 0.000 0.448 36 L N 3.325 124.541 121.223 -0.012 0.000 2.325 36 L HA 0.589 4.929 4.340 0.001 0.000 0.278 36 L C -0.449 176.415 176.870 -0.010 0.000 1.023 36 L CA -1.052 53.781 54.840 -0.012 0.000 0.811 36 L CB 1.948 43.996 42.059 -0.018 0.000 1.249 36 L HN 0.344 nan 8.230 nan 0.000 0.431 37 V N 4.016 123.924 119.914 -0.009 0.000 2.483 37 V HA 0.488 4.609 4.120 0.001 0.000 0.295 37 V C -0.059 176.031 176.094 -0.007 0.000 1.035 37 V CA -0.403 61.891 62.300 -0.009 0.000 0.896 37 V CB 2.011 33.827 31.823 -0.012 0.000 0.986 37 V HN 0.484 nan 8.190 nan 0.000 0.447 38 L N 4.304 125.525 121.223 -0.004 0.000 2.354 38 L HA 0.813 5.154 4.340 0.001 0.000 0.269 38 L C 0.100 176.970 176.870 -0.000 0.000 1.005 38 L CA -0.420 54.422 54.840 0.003 0.000 0.819 38 L CB 2.418 44.484 42.059 0.012 0.000 1.311 38 L HN 0.758 nan 8.230 nan 0.000 0.423 39 T N -1.219 113.338 114.554 0.005 0.000 2.907 39 T HA 0.886 5.236 4.350 0.001 0.000 0.292 39 T C -0.334 174.379 174.700 0.022 0.000 1.043 39 T CA -0.655 61.447 62.100 0.002 0.000 1.003 39 T CB 2.133 70.999 68.868 -0.003 0.000 1.084 39 T HN 0.793 nan 8.240 nan 0.000 0.483 40 G N 0.361 109.179 108.800 0.030 0.000 2.660 40 G HA2 0.565 4.525 3.960 0.001 0.000 0.294 40 G HA3 0.565 4.525 3.960 0.001 0.000 0.294 40 G C -0.631 174.350 174.900 0.135 0.000 1.369 40 G CA -0.802 44.337 45.100 0.065 0.000 0.912 40 G HN 0.624 nan 8.290 nan 0.000 0.479 41 F N 0.332 120.265 119.950 -0.029 0.000 2.289 41 F HA 0.281 4.808 4.527 0.000 0.000 0.280 41 F C 1.348 177.134 175.800 -0.022 0.000 1.045 41 F CA 1.725 59.708 58.000 -0.028 0.000 1.236 41 F CB 0.354 39.322 39.000 -0.053 0.000 1.116 41 F HN 0.473 nan 8.300 nan 0.000 0.550 42 D N -0.629 119.507 120.400 -0.441 0.000 3.239 42 D HA 0.151 4.791 4.640 0.001 0.000 0.265 42 D C 0.386 176.528 176.300 -0.264 0.000 1.442 42 D CA 0.223 53.861 54.000 -0.602 0.000 1.178 42 D CB 0.299 40.556 40.800 -0.906 0.000 1.198 42 D HN 0.091 nan 8.370 nan 0.000 0.366 43 R N 1.808 122.195 120.500 -0.189 0.000 3.710 43 R HA 0.247 4.587 4.340 0.001 0.000 0.201 43 R C 1.180 177.437 176.300 -0.073 0.000 1.641 43 R CA -0.109 55.922 56.100 -0.115 0.000 1.390 43 R CB 0.204 30.451 30.300 -0.088 0.000 1.341 43 R HN 0.303 nan 8.270 nan 0.000 0.728 44 L N 0.857 122.038 121.223 -0.070 0.000 2.093 44 L HA -0.181 4.159 4.340 0.001 0.000 0.208 44 L C 2.218 179.068 176.870 -0.034 0.000 1.085 44 L CA 1.556 56.370 54.840 -0.044 0.000 0.755 44 L CB -0.127 41.906 42.059 -0.044 0.000 0.904 44 L HN 0.421 nan 8.230 nan 0.000 0.435 45 R N -0.171 120.306 120.500 -0.038 0.000 2.096 45 R HA -0.227 4.114 4.340 0.001 0.000 0.240 45 R C 2.204 178.487 176.300 -0.029 0.000 1.139 45 R CA 1.529 57.611 56.100 -0.031 0.000 0.952 45 R CB -0.593 29.687 30.300 -0.033 0.000 0.854 45 R HN 0.234 nan 8.270 nan 0.000 0.436 46 L N 0.935 122.137 121.223 -0.035 0.000 2.131 46 L HA -0.068 4.272 4.340 0.001 0.000 0.210 46 L C 1.817 178.670 176.870 -0.028 0.000 1.092 46 L CA 1.348 56.167 54.840 -0.034 0.000 0.759 46 L CB -0.051 41.984 42.059 -0.040 0.000 0.903 46 L HN 0.298 nan 8.230 nan 0.000 0.435 47 I N -4.631 115.927 120.570 -0.021 0.000 3.883 47 I HA 0.060 4.230 4.170 0.001 0.000 0.326 47 I C 1.884 178.004 176.117 0.005 0.000 1.283 47 I CA 0.098 61.395 61.300 -0.006 0.000 1.161 47 I CB -0.119 37.885 38.000 0.007 0.000 1.012 47 I HN 0.137 nan 8.210 nan 0.000 0.421 48 Q N 1.645 121.443 119.800 -0.003 0.000 2.083 48 Q HA -0.085 4.256 4.340 0.001 0.000 0.198 48 Q C 2.236 178.239 176.000 0.005 0.000 0.969 48 Q CA 1.317 57.121 55.803 0.002 0.000 0.838 48 Q CB -0.210 28.525 28.738 -0.006 0.000 0.900 48 Q HN 0.610 nan 8.270 nan 0.000 0.436 49 R N 0.113 120.610 120.500 -0.006 0.000 2.115 49 R HA -0.073 4.267 4.340 0.001 0.000 0.230 49 R C 1.975 178.269 176.300 -0.010 0.000 1.111 49 R CA 0.738 56.832 56.100 -0.010 0.000 0.976 49 R CB 0.090 30.377 30.300 -0.022 0.000 0.870 49 R HN 0.152 nan 8.270 nan 0.000 0.445 50 I N 0.813 121.373 120.570 -0.017 0.000 2.406 50 I HA -0.154 4.016 4.170 0.001 0.000 0.249 50 I C 2.264 178.428 176.117 0.079 0.000 1.122 50 I CA 1.559 62.833 61.300 -0.042 0.000 1.431 50 I CB -1.386 36.561 38.000 -0.088 0.000 1.087 50 I HN 0.285 nan 8.210 nan 0.000 0.424 51 T N -2.303 112.311 114.554 0.101 0.000 3.055 51 T HA -0.074 4.276 4.350 0.001 0.000 0.265 51 T C 1.441 176.208 174.700 0.112 0.000 1.111 51 T CA 0.634 62.823 62.100 0.148 0.000 1.118 51 T CB -0.270 68.649 68.868 0.086 0.000 0.909 51 T HN 0.115 nan 8.240 nan 0.000 0.501 52 D N 2.031 122.475 120.400 0.073 0.000 2.221 52 D HA -0.062 4.578 4.640 0.001 0.000 0.204 52 D C 2.046 178.390 176.300 0.073 0.000 0.982 52 D CA 0.792 54.824 54.000 0.052 0.000 0.857 52 D CB -0.128 40.690 40.800 0.029 0.000 0.934 52 D HN 0.525 nan 8.370 nan 0.000 0.475 53 R N -0.172 120.406 120.500 0.130 0.000 2.320 53 R HA 0.181 4.522 4.340 0.001 0.000 0.211 53 R C 0.433 176.868 176.300 0.226 0.000 0.931 53 R CA -0.071 56.134 56.100 0.174 0.000 1.071 53 R CB 0.334 30.732 30.300 0.163 0.000 1.025 53 R HN 0.155 nan 8.270 nan 0.000 0.495 54 L N 1.452 122.753 121.223 0.130 0.000 2.334 54 L HA 0.220 4.561 4.340 0.001 0.000 0.277 54 L C -1.289 175.548 176.870 -0.054 0.000 1.075 54 L CA -2.113 52.686 54.840 -0.069 0.000 0.804 54 L CB 1.113 43.103 42.059 -0.115 0.000 1.174 54 L HN -0.240 nan 8.230 nan 0.000 0.438 55 P HA -0.182 nan 4.420 nan 0.000 0.218 55 P C -0.361 176.917 177.300 -0.036 0.000 1.150 55 P CA 1.094 64.160 63.100 -0.057 0.000 0.841 55 P CB 0.226 31.881 31.700 -0.074 0.000 0.784 56 A N -1.483 121.313 122.820 -0.039 0.000 2.498 56 A HA 0.511 4.832 4.320 0.001 0.000 0.298 56 A C -0.517 177.056 177.584 -0.018 0.000 1.075 56 A CA -0.887 51.136 52.037 -0.025 0.000 0.714 56 A CB 1.143 20.127 19.000 -0.026 0.000 1.299 56 A HN -0.022 nan 8.150 nan 0.000 0.407 57 K N 0.616 121.010 120.400 -0.010 0.000 2.319 57 K HA 0.619 4.940 4.320 0.001 0.000 0.265 57 K C -0.170 176.425 176.600 -0.008 0.000 1.000 57 K CA 0.369 56.653 56.287 -0.005 0.000 0.943 57 K CB 0.727 33.225 32.500 -0.003 0.000 0.950 57 K HN 1.451 nan 8.250 nan 0.000 0.485 58 A N 2.427 125.244 122.820 -0.005 0.000 2.555 58 A HA 0.411 4.732 4.320 0.001 0.000 0.297 58 A C -2.866 174.715 177.584 -0.004 0.000 1.060 58 A CA -1.448 50.585 52.037 -0.007 0.000 0.710 58 A CB 1.026 20.020 19.000 -0.010 0.000 1.282 58 A HN 0.589 nan 8.150 nan 0.000 0.399 59 P HA 0.155 nan 4.420 nan 0.000 0.264 59 P C -0.704 176.591 177.300 -0.008 0.000 1.179 59 P CA 0.060 63.156 63.100 -0.008 0.000 0.763 59 P CB 0.426 32.119 31.700 -0.011 0.000 0.806 60 L N 4.705 125.923 121.223 -0.009 0.000 2.366 60 L HA 0.343 4.683 4.340 0.001 0.000 0.266 60 L C -0.728 176.129 176.870 -0.021 0.000 1.010 60 L CA -0.538 54.296 54.840 -0.009 0.000 0.879 60 L CB 0.124 42.181 42.059 -0.002 0.000 1.228 60 L HN 0.312 nan 8.230 nan 0.000 0.439 61 L N 2.413 123.619 121.223 -0.028 0.000 2.431 61 L HA 0.479 4.819 4.340 0.001 0.000 0.260 61 L C 0.288 177.117 176.870 -0.067 0.000 1.098 61 L CA -0.599 54.211 54.840 -0.050 0.000 0.800 61 L CB 1.130 43.159 42.059 -0.051 0.000 1.210 61 L HN 0.511 nan 8.230 nan 0.000 0.465 62 E N 1.314 121.438 120.200 -0.127 0.000 2.191 62 E HA 0.536 4.886 4.350 0.001 0.000 0.278 62 E C -1.627 174.824 176.600 -0.247 0.000 0.972 62 E CA -0.726 55.570 56.400 -0.173 0.000 0.804 62 E CB 1.837 31.388 29.700 -0.248 0.000 1.110 62 E HN 0.384 nan 8.360 nan 0.000 0.394 63 L N 4.493 125.675 121.223 -0.068 0.000 2.596 63 L HA 0.336 4.676 4.340 0.001 0.000 0.265 63 L C -1.924 175.089 176.870 0.238 0.000 0.962 63 L CA -0.444 54.429 54.840 0.055 0.000 0.891 63 L CB 1.848 43.925 42.059 0.030 0.000 1.248 63 L HN 0.428 nan 8.230 nan 0.000 0.410 64 D N 3.302 123.981 120.400 0.465 0.000 2.427 64 D HA 0.248 4.888 4.640 0.001 0.000 0.226 64 D C 1.168 177.535 176.300 0.111 0.000 1.076 64 D CA -0.116 54.065 54.000 0.301 0.000 0.849 64 D CB 1.624 42.671 40.800 0.411 0.000 1.052 64 D HN 0.425 nan 8.370 nan 0.000 0.515 65 V N 1.929 121.836 119.914 -0.012 0.000 3.186 65 V HA -0.155 3.965 4.120 0.001 0.000 0.270 65 V C 1.316 177.364 176.094 -0.076 0.000 1.149 65 V CA 1.245 63.549 62.300 0.006 0.000 1.160 65 V CB -0.739 31.105 31.823 0.035 0.000 0.758 65 V HN 0.536 nan 8.190 nan 0.000 0.516 66 Q N 0.900 120.555 119.800 -0.243 0.000 2.403 66 Q HA 0.144 4.484 4.340 0.001 0.000 0.203 66 Q C 0.566 176.521 176.000 -0.075 0.000 0.932 66 Q CA 0.235 55.825 55.803 -0.354 0.000 0.945 66 Q CB 0.020 28.513 28.738 -0.409 0.000 1.045 66 Q HN 0.838 nan 8.270 nan 0.000 0.511 67 N N 0.639 119.304 118.700 -0.058 0.000 2.437 67 N HA 0.027 4.768 4.740 0.001 0.000 0.259 67 N C 0.272 175.770 175.510 -0.019 0.000 0.983 67 N CA -0.056 52.926 53.050 -0.113 0.000 0.937 67 N CB 1.016 39.264 38.487 -0.399 0.000 1.122 67 N HN -0.110 nan 8.380 nan 0.000 0.499 68 E N 2.192 122.399 120.200 0.012 0.000 2.107 68 E HA -0.126 4.224 4.350 0.001 0.000 0.191 68 E C 0.955 177.586 176.600 0.053 0.000 0.982 68 E CA 1.119 57.554 56.400 0.058 0.000 0.809 68 E CB 0.223 29.959 29.700 0.061 0.000 0.756 68 E HN 0.656 nan 8.360 nan 0.000 0.459 69 E N -0.572 119.639 120.200 0.018 0.000 2.035 69 E HA -0.257 4.094 4.350 0.001 0.000 0.204 69 E C 1.942 178.631 176.600 0.149 0.000 1.025 69 E CA 1.797 58.231 56.400 0.056 0.000 0.835 69 E CB -0.195 29.521 29.700 0.027 0.000 0.764 69 E HN 0.358 nan 8.360 nan 0.000 0.457 70 H N -0.328 118.762 119.070 0.033 0.000 2.321 70 H HA -0.180 4.376 4.556 0.001 0.000 0.295 70 H C 1.985 177.331 175.328 0.031 0.000 1.102 70 H CA 1.271 57.338 56.048 0.032 0.000 1.266 70 H CB -0.619 29.167 29.762 0.039 0.000 1.363 70 H HN 0.084 nan 8.280 nan 0.000 0.492 71 L N 0.405 121.731 121.223 0.171 0.000 1.955 71 L HA -0.117 4.223 4.340 0.001 0.000 0.213 71 L C 2.660 179.574 176.870 0.074 0.000 1.072 71 L CA 2.051 56.954 54.840 0.105 0.000 0.755 71 L CB -1.464 40.657 42.059 0.103 0.000 0.888 71 L HN 0.311 nan 8.230 nan 0.000 0.432 72 A N -1.362 121.501 122.820 0.072 0.000 2.131 72 A HA -0.160 4.161 4.320 0.001 0.000 0.220 72 A C 2.191 179.803 177.584 0.046 0.000 1.158 72 A CA 1.816 53.885 52.037 0.053 0.000 0.665 72 A CB -0.671 18.360 19.000 0.051 0.000 0.795 72 A HN 0.573 nan 8.150 nan 0.000 0.460 73 S N -1.837 113.897 115.700 0.057 0.000 2.578 73 S HA 0.301 4.771 4.470 0.001 0.000 0.231 73 S C 1.422 176.037 174.600 0.024 0.000 0.994 73 S CA 0.077 58.302 58.200 0.042 0.000 0.956 73 S CB -0.271 62.962 63.200 0.054 0.000 0.870 73 S HN 0.400 nan 8.310 nan 0.000 0.494 74 L N 1.137 122.374 121.223 0.024 0.000 2.027 74 L HA 0.021 4.362 4.340 0.001 0.000 0.206 74 L C 3.014 179.881 176.870 -0.006 0.000 1.074 74 L CA 1.487 56.329 54.840 0.004 0.000 0.745 74 L CB -0.774 41.291 42.059 0.010 0.000 0.898 74 L HN 0.517 nan 8.230 nan 0.000 0.433 75 A N -0.051 122.766 122.820 -0.005 0.000 1.873 75 A HA -0.238 4.083 4.320 0.001 0.000 0.218 75 A C 2.264 179.843 177.584 -0.008 0.000 1.193 75 A CA 2.093 54.123 52.037 -0.012 0.000 0.629 75 A CB -1.442 17.552 19.000 -0.010 0.000 0.826 75 A HN 0.513 nan 8.150 nan 0.000 0.447 76 G N -1.478 107.321 108.800 -0.001 0.000 2.421 76 G HA2 -0.153 3.808 3.960 0.001 0.000 0.217 76 G HA3 -0.153 3.808 3.960 0.001 0.000 0.217 76 G C 1.722 176.619 174.900 -0.004 0.000 1.143 76 G CA 0.714 45.814 45.100 -0.000 0.000 0.784 76 G HN 0.529 nan 8.290 nan 0.000 0.541 77 R N -0.409 120.087 120.500 -0.008 0.000 2.193 77 R HA 0.111 4.452 4.340 0.001 0.000 0.213 77 R C 2.415 178.705 176.300 -0.017 0.000 1.055 77 R CA 0.349 56.440 56.100 -0.015 0.000 0.995 77 R CB -0.023 30.262 30.300 -0.025 0.000 0.893 77 R HN 0.318 nan 8.270 nan 0.000 0.459 78 V N 0.022 119.926 119.914 -0.016 0.000 2.331 78 V HA -0.171 3.949 4.120 0.001 0.000 0.242 78 V C 2.040 178.126 176.094 -0.013 0.000 1.034 78 V CA 1.995 64.285 62.300 -0.016 0.000 1.027 78 V CB -0.339 31.472 31.823 -0.019 0.000 0.667 78 V HN 0.344 nan 8.190 nan 0.000 0.457 79 T N -0.348 114.200 114.554 -0.010 0.000 2.685 79 T HA -0.293 4.057 4.350 0.001 0.000 0.268 79 T C 1.839 176.536 174.700 -0.006 0.000 1.034 79 T CA 1.816 63.912 62.100 -0.007 0.000 1.149 79 T CB -0.335 68.531 68.868 -0.004 0.000 0.860 79 T HN 0.463 nan 8.240 nan 0.000 0.449 80 E N 0.935 121.131 120.200 -0.006 0.000 2.153 80 E HA -0.122 4.228 4.350 0.001 0.000 0.194 80 E C 2.360 178.955 176.600 -0.007 0.000 0.988 80 E CA 1.145 57.541 56.400 -0.006 0.000 0.811 80 E CB -0.161 29.535 29.700 -0.006 0.000 0.746 80 E HN 0.550 nan 8.360 nan 0.000 0.466 81 A N 1.181 123.996 122.820 -0.009 0.000 1.874 81 A HA -0.071 4.250 4.320 0.001 0.000 0.214 81 A C 2.103 179.682 177.584 -0.008 0.000 1.189 81 A CA 1.039 53.070 52.037 -0.009 0.000 0.615 81 A CB -0.476 18.516 19.000 -0.012 0.000 0.830 81 A HN 0.359 nan 8.150 nan 0.000 0.443 82 I N -3.262 117.304 120.570 -0.008 0.000 3.735 82 I HA 0.497 4.667 4.170 0.001 0.000 0.310 82 I C 0.824 176.939 176.117 -0.004 0.000 1.270 82 I CA 0.231 61.527 61.300 -0.006 0.000 1.207 82 I CB -0.718 37.278 38.000 -0.007 0.000 1.013 82 I HN 0.398 nan 8.210 nan 0.000 0.452 83 G N 1.366 110.164 108.800 -0.004 0.000 2.705 83 G HA2 0.107 4.068 3.960 0.001 0.000 0.686 83 G HA3 0.107 4.068 3.960 0.001 0.000 0.686 83 G C -0.263 174.636 174.900 -0.002 0.000 1.285 83 G CA -0.556 44.543 45.100 -0.002 0.000 0.800 83 G HN 0.824 nan 8.290 nan 0.000 0.611 84 A N 0.339 123.159 122.820 -0.000 0.000 2.351 84 A HA 0.836 5.156 4.320 0.001 0.000 0.257 84 A C 1.985 179.570 177.584 0.002 0.000 1.087 84 A CA 1.718 53.755 52.037 0.001 0.000 0.798 84 A CB 0.460 19.461 19.000 0.002 0.000 1.033 84 A HN 2.994 nan 8.150 nan 0.000 0.488 85 G N 1.009 109.811 108.800 0.003 0.000 2.184 85 G HA2 -0.219 3.741 3.960 0.001 0.000 0.264 85 G HA3 -0.219 3.741 3.960 0.001 0.000 0.264 85 G C 0.069 174.971 174.900 0.004 0.000 0.975 85 G CA 0.407 45.509 45.100 0.005 0.000 0.642 85 G HN 0.821 nan 8.290 nan 0.000 0.536 86 N N 0.360 119.061 118.700 0.002 0.000 2.370 86 N HA 0.642 5.382 4.740 0.001 0.000 0.303 86 N C -0.140 175.370 175.510 -0.002 0.000 1.103 86 N CA -0.237 52.813 53.050 0.000 0.000 0.848 86 N CB 1.508 39.995 38.487 -0.001 0.000 1.235 86 N HN 0.365 nan 8.380 nan 0.000 0.496 87 K N 0.797 121.195 120.400 -0.003 0.000 2.400 87 K HA 0.522 4.842 4.320 0.001 0.000 0.246 87 K C -0.383 176.210 176.600 -0.012 0.000 0.995 87 K CA -0.767 55.515 56.287 -0.007 0.000 0.840 87 K CB 2.030 34.528 32.500 -0.003 0.000 1.293 87 K HN 0.244 nan 8.250 nan 0.000 0.445 88 L N 1.474 122.685 121.223 -0.020 0.000 2.436 88 L HA 0.067 4.407 4.340 0.001 0.000 0.265 88 L C 0.790 177.648 176.870 -0.021 0.000 1.168 88 L CA 0.102 54.929 54.840 -0.022 0.000 0.815 88 L CB 0.440 42.480 42.059 -0.032 0.000 1.109 88 L HN 0.672 nan 8.230 nan 0.000 0.462 89 D N 0.838 121.229 120.400 -0.015 0.000 2.379 89 D HA 0.149 4.789 4.640 0.001 0.000 0.218 89 D C 0.582 176.875 176.300 -0.012 0.000 1.006 89 D CA 0.497 54.491 54.000 -0.011 0.000 0.893 89 D CB 0.886 41.684 40.800 -0.004 0.000 1.019 89 D HN 0.637 nan 8.370 nan 0.000 0.503 90 G N -0.026 108.767 108.800 -0.010 0.000 2.574 90 G HA2 0.546 4.506 3.960 0.001 0.000 0.299 90 G HA3 0.546 4.506 3.960 0.001 0.000 0.299 90 G C -1.342 173.549 174.900 -0.014 0.000 1.298 90 G CA -0.375 44.722 45.100 -0.006 0.000 0.952 90 G HN -0.076 nan 8.290 nan 0.000 0.477 91 V N 0.566 120.472 119.914 -0.012 0.000 2.612 91 V HA 0.444 4.565 4.120 0.001 0.000 0.301 91 V C -0.572 175.533 176.094 0.017 0.000 1.059 91 V CA -0.717 61.573 62.300 -0.016 0.000 0.886 91 V CB 1.685 33.472 31.823 -0.059 0.000 1.007 91 V HN 0.602 nan 8.190 nan 0.000 0.426 92 V N 4.228 124.166 119.914 0.040 0.000 2.347 92 V HA 0.390 4.510 4.120 0.001 0.000 0.280 92 V C -0.147 176.015 176.094 0.113 0.000 1.021 92 V CA -0.523 61.828 62.300 0.085 0.000 0.847 92 V CB 1.376 33.239 31.823 0.067 0.000 0.990 92 V HN 0.896 nan 8.190 nan 0.000 0.444 93 H N 4.123 123.242 119.070 0.081 0.000 2.690 93 H HA 0.368 4.924 4.556 0.001 0.000 0.289 93 H C -0.183 175.225 175.328 0.132 0.000 1.089 93 H CA 0.049 56.164 56.048 0.112 0.000 1.299 93 H CB 1.497 31.379 29.762 0.201 0.000 1.405 93 H HN 0.607 nan 8.280 nan 0.000 0.463 94 S N 6.816 122.465 115.700 -0.084 0.000 2.617 94 S HA 0.340 4.810 4.470 0.001 0.000 0.237 94 S C -0.452 174.086 174.600 -0.103 0.000 1.142 94 S CA -0.530 57.665 58.200 -0.008 0.000 1.167 94 S CB -0.617 62.614 63.200 0.052 0.000 1.068 94 S HN 0.559 nan 8.310 nan 0.000 0.470 95 I N 1.349 121.727 120.570 -0.320 0.000 2.493 95 I HA 0.758 4.929 4.170 0.001 0.000 0.298 95 I C 0.379 176.477 176.117 -0.031 0.000 0.998 95 I CA -0.607 60.543 61.300 -0.251 0.000 1.137 95 I CB 2.180 39.913 38.000 -0.444 0.000 1.310 95 I HN 0.427 nan 8.210 nan 0.000 0.445 96 G N 5.208 114.031 108.800 0.039 0.000 2.682 96 G HA2 0.528 4.489 3.960 0.001 0.000 0.300 96 G HA3 0.528 4.489 3.960 0.001 0.000 0.300 96 G C -2.025 172.973 174.900 0.164 0.000 1.396 96 G CA -0.350 44.820 45.100 0.117 0.000 1.104 96 G HN 0.318 nan 8.290 nan 0.000 0.587 97 F N 2.721 122.654 119.950 -0.028 0.000 2.608 97 F HA 0.890 5.417 4.527 0.000 0.000 0.309 97 F C -1.257 174.516 175.800 -0.045 0.000 1.103 97 F CA -1.466 56.506 58.000 -0.047 0.000 0.954 97 F CB 2.642 41.592 39.000 -0.084 0.000 1.267 97 F HN 0.599 nan 8.300 nan 0.000 0.444 98 M N 7.884 126.844 119.600 -1.067 0.000 2.277 98 M HA 0.563 5.044 4.480 0.001 0.000 0.282 98 M C -2.938 172.677 176.300 -1.141 0.000 1.074 98 M CA -2.109 52.645 55.300 -0.910 0.000 0.954 98 M CB 1.949 34.294 32.600 -0.425 0.000 1.672 98 M HN 0.259 nan 8.290 nan 0.000 0.471 99 P HA 0.125 nan 4.420 nan 0.000 0.269 99 P C -0.025 177.114 177.300 -0.268 0.000 1.217 99 P CA -0.121 62.695 63.100 -0.473 0.000 0.783 99 P CB 0.527 32.094 31.700 -0.222 0.000 0.898 100 Q N 0.232 119.954 119.800 -0.131 0.000 2.291 100 Q HA -0.129 4.212 4.340 0.001 0.000 0.206 100 Q C 1.869 177.840 176.000 -0.047 0.000 0.976 100 Q CA 1.536 57.298 55.803 -0.069 0.000 0.875 100 Q CB -0.808 27.919 28.738 -0.019 0.000 0.927 100 Q HN 0.529 nan 8.270 nan 0.000 0.450 101 T N -0.288 114.231 114.554 -0.060 0.000 2.833 101 T HA -0.085 4.266 4.350 0.001 0.000 0.269 101 T C 1.436 176.121 174.700 -0.026 0.000 1.054 101 T CA 1.438 63.511 62.100 -0.044 0.000 1.135 101 T CB -0.128 68.698 68.868 -0.071 0.000 0.869 101 T HN 0.468 nan 8.240 nan 0.000 0.466 102 G N -0.089 108.677 108.800 -0.056 0.000 3.189 102 G HA2 0.411 4.371 3.960 0.001 0.000 0.225 102 G HA3 0.411 4.371 3.960 0.001 0.000 0.225 102 G C 0.152 175.129 174.900 0.129 0.000 1.159 102 G CA -0.282 44.861 45.100 0.073 0.000 0.763 102 G HN 0.456 nan 8.290 nan 0.000 0.549 103 M N 0.219 119.835 119.600 0.027 0.000 2.265 103 M HA 0.436 4.917 4.480 0.001 0.000 0.251 103 M C 0.174 176.471 176.300 -0.005 0.000 1.005 103 M CA 0.250 55.537 55.300 -0.023 0.000 0.998 103 M CB 1.682 34.204 32.600 -0.129 0.000 2.070 103 M HN 0.405 nan 8.290 nan 0.000 0.476 104 G N 2.236 111.051 108.800 0.026 0.000 2.541 104 G HA2 -0.186 3.775 3.960 0.001 0.000 0.208 104 G HA3 -0.186 3.775 3.960 0.001 0.000 0.208 104 G C -0.083 174.842 174.900 0.041 0.000 1.191 104 G CA 0.015 45.133 45.100 0.030 0.000 1.217 104 G HN 0.639 nan 8.290 nan 0.000 0.566 105 I N 2.296 122.887 120.570 0.035 0.000 2.676 105 I HA 0.213 4.384 4.170 0.001 0.000 0.259 105 I C 0.937 177.083 176.117 0.048 0.000 1.194 105 I CA 0.818 62.140 61.300 0.037 0.000 1.473 105 I CB -0.472 37.546 38.000 0.030 0.000 1.096 105 I HN 0.459 nan 8.210 nan 0.000 0.443 106 N N 1.087 119.819 118.700 0.053 0.000 2.520 106 N HA 0.191 4.932 4.740 0.001 0.000 0.273 106 N C -2.497 173.071 175.510 0.096 0.000 1.155 106 N CA -1.570 51.519 53.050 0.065 0.000 0.967 106 N CB 0.530 39.050 38.487 0.054 0.000 1.092 106 N HN -0.038 nan 8.380 nan 0.000 0.457 107 P HA 0.016 nan 4.420 nan 0.000 0.267 107 P C 0.316 177.732 177.300 0.194 0.000 1.200 107 P CA -0.122 63.060 63.100 0.137 0.000 0.772 107 P CB 0.303 32.092 31.700 0.149 0.000 0.855 108 F N 2.044 121.996 119.950 0.003 0.000 2.161 108 F HA -0.173 4.354 4.527 0.001 0.000 0.300 108 F C 1.547 177.519 175.800 0.287 0.000 1.089 108 F CA 1.604 59.608 58.000 0.007 0.000 1.282 108 F CB -0.404 38.400 39.000 -0.327 0.000 1.010 108 F HN 0.160 nan 8.300 nan 0.000 0.485 109 F N 0.250 120.321 119.950 0.203 0.000 2.802 109 F HA 0.001 4.529 4.527 0.001 0.000 0.300 109 F C 1.683 177.522 175.800 0.065 0.000 1.168 109 F CA 0.558 58.633 58.000 0.124 0.000 1.433 109 F CB -0.683 38.407 39.000 0.151 0.000 1.115 109 F HN -0.013 nan 8.300 nan 0.000 0.582 110 D N -0.518 120.021 120.400 0.232 0.000 2.398 110 D HA 0.194 4.834 4.640 0.001 0.000 0.210 110 D C 0.858 177.176 176.300 0.030 0.000 1.094 110 D CA 0.171 54.242 54.000 0.119 0.000 0.839 110 D CB 0.123 40.989 40.800 0.110 0.000 0.963 110 D HN -0.000 nan 8.370 nan 0.000 0.506 111 A N 2.342 125.155 122.820 -0.011 0.000 2.444 111 A HA 0.409 4.729 4.320 0.001 0.000 0.273 111 A C -2.191 175.236 177.584 -0.262 0.000 1.136 111 A CA -0.784 51.130 52.037 -0.204 0.000 0.799 111 A CB 0.018 18.731 19.000 -0.479 0.000 1.081 111 A HN -0.082 nan 8.150 nan 0.000 0.509 112 P HA 0.144 nan 4.420 nan 0.000 0.277 112 P C 0.369 177.544 177.300 -0.209 0.000 1.240 112 P CA -0.308 62.705 63.100 -0.146 0.000 0.798 112 P CB 0.417 32.062 31.700 -0.092 0.000 0.979 113 Y N 2.304 122.452 120.300 -0.253 0.000 2.224 113 Y HA -0.172 4.378 4.550 0.001 0.000 0.289 113 Y C 2.324 178.093 175.900 -0.219 0.000 1.146 113 Y CA 2.113 60.044 58.100 -0.281 0.000 1.182 113 Y CB -0.988 37.353 38.460 -0.199 0.000 0.983 113 Y HN 0.421 nan 8.280 nan 0.000 0.524 114 A N -0.373 122.330 122.820 -0.195 0.000 2.076 114 A HA -0.172 4.149 4.320 0.001 0.000 0.220 114 A C 1.827 179.270 177.584 -0.236 0.000 1.160 114 A CA 2.005 53.921 52.037 -0.201 0.000 0.653 114 A CB -0.529 18.425 19.000 -0.076 0.000 0.801 114 A HN 0.534 nan 8.150 nan 0.000 0.455 115 D N -0.794 119.448 120.400 -0.262 0.000 2.269 115 D HA -0.000 4.640 4.640 0.001 0.000 0.220 115 D C 2.123 178.215 176.300 -0.346 0.000 0.962 115 D CA 1.024 54.885 54.000 -0.232 0.000 0.884 115 D CB -0.393 40.288 40.800 -0.198 0.000 1.023 115 D HN 0.147 nan 8.370 nan 0.000 0.484 116 V N 1.190 120.792 119.914 -0.519 0.000 2.317 116 V HA -0.268 3.852 4.120 0.001 0.000 0.251 116 V C 2.586 178.368 176.094 -0.520 0.000 1.065 116 V CA 2.158 64.084 62.300 -0.624 0.000 1.049 116 V CB -0.540 30.705 31.823 -0.963 0.000 0.651 116 V HN 0.183 nan 8.190 nan 0.000 0.450 117 S N -1.331 113.929 115.700 -0.733 0.000 2.387 117 S HA -0.196 4.274 4.470 0.001 0.000 0.226 117 S C 2.092 176.560 174.600 -0.221 0.000 1.026 117 S CA 1.707 59.547 58.200 -0.600 0.000 0.972 117 S CB -0.205 62.500 63.200 -0.825 0.000 0.814 117 S HN 0.597 nan 8.310 nan 0.000 0.477 118 K N 0.225 120.532 120.400 -0.155 0.000 2.009 118 K HA -0.082 4.238 4.320 0.001 0.000 0.210 118 K C 2.085 178.734 176.600 0.082 0.000 1.049 118 K CA 1.512 57.812 56.287 0.022 0.000 0.929 118 K CB -0.833 31.710 32.500 0.072 0.000 0.714 118 K HN 0.450 nan 8.250 nan 0.000 0.440 119 G N 0.504 109.296 108.800 -0.015 0.000 2.509 119 G HA2 -0.154 3.806 3.960 0.001 0.000 0.218 119 G HA3 -0.154 3.806 3.960 0.001 0.000 0.218 119 G C 1.352 176.274 174.900 0.037 0.000 1.124 119 G CA 0.512 45.598 45.100 -0.023 0.000 0.776 119 G HN 0.269 nan 8.290 nan 0.000 0.547 120 I N -1.268 119.322 120.570 0.032 0.000 2.628 120 I HA 0.032 4.203 4.170 0.001 0.000 0.255 120 I C 2.275 178.499 176.117 0.178 0.000 1.119 120 I CA 0.372 61.727 61.300 0.090 0.000 1.448 120 I CB -0.323 37.710 38.000 0.055 0.000 1.133 120 I HN 0.231 nan 8.210 nan 0.000 0.438 121 H N 1.389 120.478 119.070 0.031 0.000 2.267 121 H HA -0.249 4.307 4.556 0.001 0.000 0.291 121 H C 2.357 177.775 175.328 0.149 0.000 1.094 121 H CA 2.296 58.383 56.048 0.066 0.000 1.227 121 H CB 0.119 29.868 29.762 -0.023 0.000 1.351 121 H HN 0.177 nan 8.280 nan 0.000 0.483 122 I N -0.384 120.328 120.570 0.237 0.000 2.286 122 I HA -0.201 3.970 4.170 0.001 0.000 0.245 122 I C 2.362 178.607 176.117 0.213 0.000 1.104 122 I CA 1.224 62.602 61.300 0.129 0.000 1.397 122 I CB -0.021 38.017 38.000 0.064 0.000 1.072 122 I HN 0.235 nan 8.210 nan 0.000 0.417 123 S N 0.089 115.912 115.700 0.206 0.000 2.458 123 S HA 0.179 4.650 4.470 0.001 0.000 0.223 123 S C 1.783 176.510 174.600 0.212 0.000 1.019 123 S CA 0.787 59.121 58.200 0.223 0.000 0.937 123 S CB 0.284 63.574 63.200 0.149 0.000 0.788 123 S HN 0.490 nan 8.310 nan 0.000 0.511 124 A N 0.036 122.974 122.820 0.197 0.000 2.011 124 A HA 0.329 4.649 4.320 0.001 0.000 0.204 124 A C 1.730 179.425 177.584 0.185 0.000 1.520 124 A CA 0.066 52.193 52.037 0.151 0.000 0.819 124 A CB -0.943 18.142 19.000 0.142 0.000 1.087 124 A HN 0.394 nan 8.150 nan 0.000 0.526 125 Y N 2.357 122.730 120.300 0.122 0.000 2.242 125 Y HA -0.202 4.348 4.550 0.001 0.000 0.291 125 Y C 2.763 178.752 175.900 0.149 0.000 1.137 125 Y CA 2.003 60.168 58.100 0.109 0.000 1.181 125 Y CB -0.105 38.390 38.460 0.058 0.000 0.989 125 Y HN 0.422 nan 8.280 nan 0.000 0.527 126 S N -0.907 115.002 115.700 0.348 0.000 2.402 126 S HA -0.345 4.125 4.470 0.001 0.000 0.233 126 S C 1.895 176.553 174.600 0.097 0.000 1.030 126 S CA 1.496 59.864 58.200 0.281 0.000 1.003 126 S CB -1.387 62.060 63.200 0.410 0.000 0.813 126 S HN 0.668 nan 8.310 nan 0.000 0.477 127 Y N 2.443 122.609 120.300 -0.225 0.000 2.181 127 Y HA 0.032 4.582 4.550 0.001 0.000 0.288 127 Y C 2.673 178.453 175.900 -0.200 0.000 1.146 127 Y CA 0.960 58.826 58.100 -0.390 0.000 1.164 127 Y CB -0.821 37.385 38.460 -0.424 0.000 0.982 127 Y HN 0.362 nan 8.280 nan 0.000 0.515 128 A N -0.706 122.050 122.820 -0.106 0.000 1.897 128 A HA -0.137 4.183 4.320 0.001 0.000 0.215 128 A C 2.342 179.785 177.584 -0.234 0.000 1.181 128 A CA 1.723 53.647 52.037 -0.188 0.000 0.620 128 A CB -1.163 17.688 19.000 -0.248 0.000 0.821 128 A HN 0.514 nan 8.150 nan 0.000 0.443 129 S N -0.874 114.664 115.700 -0.271 0.000 2.474 129 S HA -0.043 4.427 4.470 0.001 0.000 0.235 129 S C 1.853 176.414 174.600 -0.066 0.000 0.997 129 S CA 1.466 59.578 58.200 -0.147 0.000 0.949 129 S CB -0.353 62.823 63.200 -0.040 0.000 0.766 129 S HN 0.497 nan 8.310 nan 0.000 0.517 130 M N 0.986 120.535 119.600 -0.085 0.000 2.325 130 M HA 0.223 4.703 4.480 0.001 0.000 0.265 130 M C 2.600 178.816 176.300 -0.141 0.000 1.094 130 M CA 1.011 56.267 55.300 -0.074 0.000 1.161 130 M CB -0.354 32.226 32.600 -0.033 0.000 1.358 130 M HN 0.477 nan 8.290 nan 0.000 0.446 131 A N 0.595 123.280 122.820 -0.224 0.000 1.940 131 A HA -0.224 4.096 4.320 0.001 0.000 0.219 131 A C 2.092 179.573 177.584 -0.171 0.000 1.176 131 A CA 1.958 53.858 52.037 -0.230 0.000 0.631 131 A CB -0.687 18.153 19.000 -0.267 0.000 0.814 131 A HN 0.453 nan 8.150 nan 0.000 0.446 132 K N -0.267 120.056 120.400 -0.128 0.000 2.026 132 K HA -0.104 4.217 4.320 0.001 0.000 0.208 132 K C 2.184 178.738 176.600 -0.075 0.000 1.048 132 K CA 1.335 57.572 56.287 -0.084 0.000 0.929 132 K CB -0.365 32.100 32.500 -0.058 0.000 0.713 132 K HN 0.345 nan 8.250 nan 0.000 0.439 133 A N 1.029 123.811 122.820 -0.063 0.000 1.902 133 A HA -0.082 4.238 4.320 0.001 0.000 0.217 133 A C 2.066 179.611 177.584 -0.066 0.000 1.181 133 A CA 1.300 53.312 52.037 -0.041 0.000 0.623 133 A CB -0.335 18.655 19.000 -0.017 0.000 0.818 133 A HN 0.347 nan 8.150 nan 0.000 0.443 134 L N -1.425 119.738 121.223 -0.101 0.000 2.463 134 L HA 0.091 4.431 4.340 0.001 0.000 0.219 134 L C 2.143 178.906 176.870 -0.178 0.000 1.088 134 L CA -0.176 54.596 54.840 -0.112 0.000 0.849 134 L CB -0.205 41.794 42.059 -0.099 0.000 1.012 134 L HN 0.232 nan 8.230 nan 0.000 0.468 135 L N 1.294 122.357 121.223 -0.268 0.000 2.021 135 L HA -0.159 4.181 4.340 0.001 0.000 0.215 135 L C -0.296 176.227 176.870 -0.577 0.000 1.074 135 L CA 2.404 56.931 54.840 -0.520 0.000 0.760 135 L CB -1.683 39.950 42.059 -0.710 0.000 0.889 135 L HN 0.110 nan 8.230 nan 0.000 0.433 136 P HA -0.138 nan 4.420 nan 0.000 0.217 136 P C 0.879 178.155 177.300 -0.039 0.000 1.148 136 P CA 1.497 64.552 63.100 -0.075 0.000 0.828 136 P CB -0.179 31.520 31.700 -0.002 0.000 0.783 137 I N -5.462 115.064 120.570 -0.074 0.000 3.478 137 I HA 0.367 4.537 4.170 0.001 0.000 0.347 137 I C 0.071 176.152 176.117 -0.059 0.000 1.443 137 I CA -0.037 61.237 61.300 -0.043 0.000 1.097 137 I CB -0.551 37.430 38.000 -0.032 0.000 1.598 137 I HN -0.225 nan 8.210 nan 0.000 0.474 138 M N 1.811 121.366 119.600 -0.076 0.000 2.204 138 M HA 0.375 4.855 4.480 0.001 0.000 0.293 138 M C -0.635 175.657 176.300 -0.014 0.000 0.994 138 M CA -0.299 54.962 55.300 -0.066 0.000 0.925 138 M CB 2.160 34.683 32.600 -0.127 0.000 1.577 138 M HN 0.313 nan 8.290 nan 0.000 0.439 139 N N 4.068 122.767 118.700 -0.003 0.000 2.412 139 N HA 0.127 4.867 4.740 0.001 0.000 0.254 139 N C -2.482 173.042 175.510 0.023 0.000 1.232 139 N CA -1.031 52.027 53.050 0.014 0.000 0.880 139 N CB 0.332 38.822 38.487 0.004 0.000 1.076 139 N HN 0.248 nan 8.380 nan 0.000 0.458 140 P HA 0.004 nan 4.420 nan 0.000 0.264 140 P C 0.740 178.046 177.300 0.011 0.000 1.183 140 P CA 0.653 63.775 63.100 0.036 0.000 0.763 140 P CB 0.527 32.245 31.700 0.031 0.000 0.807 141 G N 1.584 110.389 108.800 0.008 0.000 2.176 141 G HA2 -0.155 3.805 3.960 0.001 0.000 0.232 141 G HA3 -0.155 3.805 3.960 0.001 0.000 0.232 141 G C 0.671 175.566 174.900 -0.009 0.000 0.986 141 G CA -0.187 44.907 45.100 -0.011 0.000 0.643 141 G HN 0.881 nan 8.290 nan 0.000 0.522 142 G N -0.442 108.357 108.800 -0.001 0.000 2.647 142 G HA2 0.510 4.470 3.960 0.001 0.000 0.271 142 G HA3 0.510 4.470 3.960 0.001 0.000 0.271 142 G C 0.194 175.094 174.900 -0.001 0.000 1.300 142 G CA 0.986 46.083 45.100 -0.006 0.000 0.997 142 G HN 1.481 nan 8.290 nan 0.000 0.533 143 S N -1.074 114.625 115.700 -0.002 0.000 2.689 143 S HA 0.427 4.898 4.470 0.001 0.000 0.274 143 S C -0.713 173.891 174.600 0.007 0.000 1.176 143 S CA -0.704 57.503 58.200 0.012 0.000 1.014 143 S CB 0.366 63.582 63.200 0.026 0.000 1.071 143 S HN 0.463 nan 8.310 nan 0.000 0.478 144 I N 4.460 125.033 120.570 0.006 0.000 2.315 144 I HA 0.593 4.763 4.170 0.001 0.000 0.291 144 I C -0.230 175.942 176.117 0.091 0.000 1.006 144 I CA -0.739 60.555 61.300 -0.010 0.000 1.265 144 I CB 1.660 39.593 38.000 -0.111 0.000 1.387 144 I HN 0.380 nan 8.210 nan 0.000 0.475 145 V N 5.851 125.840 119.914 0.125 0.000 2.760 145 V HA 0.933 5.053 4.120 0.001 0.000 0.309 145 V C -0.316 175.950 176.094 0.287 0.000 1.077 145 V CA -0.021 62.396 62.300 0.195 0.000 0.910 145 V CB 1.888 33.783 31.823 0.119 0.000 1.008 145 V HN 0.835 nan 8.190 nan 0.000 0.424 146 G N 5.571 114.573 108.800 0.338 0.000 2.642 146 G HA2 0.623 4.584 3.960 0.001 0.000 0.293 146 G HA3 0.623 4.584 3.960 0.001 0.000 0.293 146 G C -1.228 173.775 174.900 0.171 0.000 1.341 146 G CA -0.995 44.329 45.100 0.372 0.000 0.916 146 G HN 0.549 nan 8.290 nan 0.000 0.474 147 M N 1.892 121.612 119.600 0.200 0.000 2.084 147 M HA 0.354 4.834 4.480 0.001 0.000 0.351 147 M C -0.773 175.582 176.300 0.092 0.000 1.240 147 M CA -0.933 54.442 55.300 0.124 0.000 1.083 147 M CB 0.869 33.553 32.600 0.141 0.000 1.593 147 M HN 0.535 nan 8.290 nan 0.000 0.463 148 D N 2.026 122.442 120.400 0.026 0.000 2.384 148 D HA 0.583 5.223 4.640 0.001 0.000 0.250 148 D C -1.759 174.600 176.300 0.097 0.000 1.029 148 D CA -0.247 53.764 54.000 0.019 0.000 0.990 148 D CB 1.568 42.298 40.800 -0.117 0.000 1.175 148 D HN 0.422 nan 8.370 nan 0.000 0.532 149 F N 1.110 121.034 119.950 -0.044 0.000 2.557 149 F HA 0.203 4.731 4.527 0.000 0.000 0.316 149 F C -0.643 175.125 175.800 -0.054 0.000 1.141 149 F CA -1.038 56.907 58.000 -0.092 0.000 0.922 149 F CB 1.470 40.371 39.000 -0.165 0.000 1.194 149 F HN 0.115 nan 8.300 nan 0.000 0.443 150 D N 7.913 128.033 120.400 -0.467 0.000 2.455 150 D HA 0.056 4.696 4.640 0.001 0.000 0.265 150 D C -1.938 174.316 176.300 -0.077 0.000 1.284 150 D CA -1.055 52.827 54.000 -0.197 0.000 0.944 150 D CB 0.935 41.653 40.800 -0.137 0.000 1.121 150 D HN 0.262 nan 8.370 nan 0.000 0.525 151 P HA 0.144 nan 4.420 nan 0.000 0.269 151 P C 0.770 178.111 177.300 0.067 0.000 1.478 151 P CA -0.211 62.958 63.100 0.115 0.000 1.045 151 P CB 0.533 32.331 31.700 0.164 0.000 1.512 152 S N 0.013 115.738 115.700 0.042 0.000 2.419 152 S HA -0.044 4.427 4.470 0.001 0.000 0.235 152 S C 1.017 175.620 174.600 0.006 0.000 1.019 152 S CA 0.933 59.149 58.200 0.026 0.000 0.982 152 S CB -0.204 63.009 63.200 0.021 0.000 0.789 152 S HN 0.299 nan 8.310 nan 0.000 0.490 153 R N -0.191 120.311 120.500 0.003 0.000 2.807 153 R HA 0.682 5.022 4.340 0.001 0.000 0.276 153 R C -0.642 175.653 176.300 -0.009 0.000 0.979 153 R CA -0.657 55.434 56.100 -0.015 0.000 0.928 153 R CB 1.482 31.768 30.300 -0.024 0.000 1.191 153 R HN 0.144 nan 8.270 nan 0.000 0.471 154 A N 2.983 125.775 122.820 -0.047 0.000 2.351 154 A HA 0.571 4.892 4.320 0.001 0.000 0.257 154 A C 0.166 177.730 177.584 -0.033 0.000 1.087 154 A CA -0.252 51.740 52.037 -0.075 0.000 0.798 154 A CB 0.383 19.281 19.000 -0.169 0.000 1.033 154 A HN 0.804 nan 8.150 nan 0.000 0.488 155 M N 0.786 120.379 119.600 -0.011 0.000 2.569 155 M HA 0.619 5.099 4.480 0.001 0.000 0.279 155 M C -2.995 173.316 176.300 0.019 0.000 1.253 155 M CA -1.892 53.425 55.300 0.028 0.000 0.867 155 M CB 1.867 34.525 32.600 0.098 0.000 1.727 155 M HN 0.364 nan 8.290 nan 0.000 0.467 156 P HA 0.271 nan 4.420 nan 0.000 0.268 156 P C 0.458 177.793 177.300 0.059 0.000 1.205 156 P CA 1.038 64.149 63.100 0.019 0.000 0.771 156 P CB 1.113 32.825 31.700 0.021 0.000 0.858 157 A N 1.655 124.506 122.820 0.052 0.000 3.261 157 A HA -0.359 3.961 4.320 0.001 0.000 0.240 157 A C 1.599 179.243 177.584 0.100 0.000 0.644 157 A CA 1.603 53.681 52.037 0.069 0.000 1.228 157 A CB -3.004 16.032 19.000 0.061 0.000 1.281 157 A HN 0.554 nan 8.150 nan 0.000 0.685 158 Y N 0.706 120.992 120.300 -0.023 0.000 2.200 158 Y HA 0.023 4.573 4.550 0.001 0.000 0.290 158 Y C 1.591 177.501 175.900 0.016 0.000 1.137 158 Y CA 2.360 60.440 58.100 -0.033 0.000 1.163 158 Y CB -0.074 38.356 38.460 -0.049 0.000 0.988 158 Y HN 0.744 nan 8.280 nan 0.000 0.518 159 N N -1.986 116.757 118.700 0.072 0.000 1.424 159 N HA -0.379 4.361 4.740 0.001 0.000 0.147 159 N C 0.722 176.241 175.510 0.014 0.000 0.709 159 N CA 2.055 55.129 53.050 0.039 0.000 1.052 159 N CB -1.831 36.753 38.487 0.162 0.000 1.281 159 N HN 0.477 nan 8.380 nan 0.000 0.478 160 W N 0.346 121.703 121.300 0.095 0.000 2.519 160 W HA 0.152 4.812 4.660 0.001 0.000 0.266 160 W C 2.469 178.927 176.519 -0.101 0.000 1.253 160 W CA 0.698 58.063 57.345 0.034 0.000 1.274 160 W CB -0.236 29.172 29.460 -0.087 0.000 1.114 160 W HN 0.407 nan 8.180 nan 0.000 0.596 161 M N 0.131 119.648 119.600 -0.138 0.000 2.229 161 M HA -0.116 4.364 4.480 0.001 0.000 0.264 161 M C 1.895 178.083 176.300 -0.186 0.000 1.063 161 M CA 1.816 56.896 55.300 -0.367 0.000 1.114 161 M CB -0.933 31.124 32.600 -0.906 0.000 1.387 161 M HN -0.210 nan 8.290 nan 0.000 0.420 162 T N -0.490 114.043 114.554 -0.035 0.000 2.720 162 T HA -0.136 4.214 4.350 0.001 0.000 0.268 162 T C 1.824 176.638 174.700 0.191 0.000 1.037 162 T CA 1.847 64.141 62.100 0.324 0.000 1.144 162 T CB -0.659 68.373 68.868 0.274 0.000 0.864 162 T HN 0.265 nan 8.240 nan 0.000 0.444 163 V N 1.688 121.688 119.914 0.143 0.000 2.379 163 V HA -0.090 4.030 4.120 0.001 0.000 0.245 163 V C 2.956 179.165 176.094 0.192 0.000 1.044 163 V CA 1.406 63.811 62.300 0.176 0.000 1.036 163 V CB -1.318 30.665 31.823 0.266 0.000 0.664 163 V HN 0.532 nan 8.190 nan 0.000 0.453 164 A N -0.250 122.680 122.820 0.183 0.000 1.948 164 A HA -0.242 4.079 4.320 0.001 0.000 0.220 164 A C 2.317 179.982 177.584 0.135 0.000 1.177 164 A CA 1.892 54.015 52.037 0.145 0.000 0.636 164 A CB -0.373 18.685 19.000 0.096 0.000 0.815 164 A HN 0.431 nan 8.150 nan 0.000 0.449 165 K N -0.206 120.288 120.400 0.157 0.000 2.098 165 K HA 0.022 4.343 4.320 0.001 0.000 0.203 165 K C 2.330 178.995 176.600 0.110 0.000 1.051 165 K CA 1.176 57.556 56.287 0.155 0.000 0.957 165 K CB -0.493 32.164 32.500 0.260 0.000 0.738 165 K HN 0.479 nan 8.250 nan 0.000 0.447 166 S N 1.652 117.426 115.700 0.123 0.000 2.365 166 S HA -0.199 4.272 4.470 0.001 0.000 0.225 166 S C 2.173 176.824 174.600 0.085 0.000 1.039 166 S CA 1.576 59.832 58.200 0.094 0.000 1.033 166 S CB -0.293 62.967 63.200 0.098 0.000 0.887 166 S HN 0.443 nan 8.310 nan 0.000 0.447 167 A N 1.275 124.157 122.820 0.103 0.000 1.930 167 A HA 0.059 4.379 4.320 0.001 0.000 0.217 167 A C 2.097 179.724 177.584 0.071 0.000 1.175 167 A CA 0.990 53.089 52.037 0.102 0.000 0.627 167 A CB -0.685 18.391 19.000 0.128 0.000 0.815 167 A HN 0.455 nan 8.150 nan 0.000 0.443 168 L N -0.477 120.772 121.223 0.043 0.000 1.989 168 L HA -0.238 4.103 4.340 0.001 0.000 0.211 168 L C 2.526 179.336 176.870 -0.101 0.000 1.071 168 L CA 2.230 57.045 54.840 -0.043 0.000 0.749 168 L CB -0.495 41.528 42.059 -0.060 0.000 0.890 168 L HN 0.522 nan 8.230 nan 0.000 0.431 169 E N -0.781 119.384 120.200 -0.058 0.000 2.070 169 E HA -0.283 4.068 4.350 0.001 0.000 0.197 169 E C 2.245 178.842 176.600 -0.006 0.000 1.004 169 E CA 1.745 58.111 56.400 -0.057 0.000 0.805 169 E CB -0.107 29.584 29.700 -0.015 0.000 0.744 169 E HN 0.405 nan 8.360 nan 0.000 0.451 170 S N -0.280 115.454 115.700 0.056 0.000 2.356 170 S HA -0.138 4.333 4.470 0.001 0.000 0.223 170 S C 2.068 176.802 174.600 0.224 0.000 1.032 170 S CA 1.025 59.310 58.200 0.142 0.000 1.005 170 S CB -0.102 63.197 63.200 0.165 0.000 0.867 170 S HN 0.089 nan 8.310 nan 0.000 0.449 171 V N 2.500 122.500 119.914 0.143 0.000 2.332 171 V HA -0.171 3.949 4.120 0.001 0.000 0.248 171 V C 2.384 178.575 176.094 0.161 0.000 1.055 171 V CA 2.131 64.528 62.300 0.160 0.000 1.038 171 V CB -1.110 30.764 31.823 0.086 0.000 0.651 171 V HN 0.575 nan 8.190 nan 0.000 0.450 172 N N 0.551 119.242 118.700 -0.015 0.000 2.149 172 N HA -0.207 4.533 4.740 0.001 0.000 0.188 172 N C 1.918 177.470 175.510 0.070 0.000 1.019 172 N CA 1.657 54.687 53.050 -0.033 0.000 0.857 172 N CB -0.216 38.116 38.487 -0.258 0.000 0.997 172 N HN 0.428 nan 8.380 nan 0.000 0.426 173 R N -1.516 119.005 120.500 0.034 0.000 2.148 173 R HA -0.020 4.320 4.340 0.001 0.000 0.227 173 R C 1.593 177.814 176.300 -0.131 0.000 1.103 173 R CA 1.165 57.230 56.100 -0.059 0.000 0.983 173 R CB -0.255 29.970 30.300 -0.126 0.000 0.874 173 R HN 0.301 nan 8.270 nan 0.000 0.451 174 F N -0.808 119.164 119.950 0.038 0.000 2.317 174 F HA -0.053 4.475 4.527 0.001 0.000 0.293 174 F C 2.216 178.047 175.800 0.051 0.000 1.085 174 F CA 0.498 58.523 58.000 0.041 0.000 1.390 174 F CB -0.132 38.889 39.000 0.035 0.000 1.077 174 F HN -0.253 nan 8.300 nan 0.000 0.517 175 V N 0.133 120.200 119.914 0.255 0.000 2.392 175 V HA -0.335 3.785 4.120 0.001 0.000 0.249 175 V C 2.558 178.728 176.094 0.127 0.000 1.059 175 V CA 1.796 64.201 62.300 0.176 0.000 1.051 175 V CB -1.207 30.752 31.823 0.226 0.000 0.658 175 V HN 0.359 nan 8.190 nan 0.000 0.455 176 A N -0.368 122.520 122.820 0.113 0.000 1.978 176 A HA -0.241 4.079 4.320 0.001 0.000 0.220 176 A C 2.383 180.003 177.584 0.059 0.000 1.170 176 A CA 1.719 53.798 52.037 0.071 0.000 0.636 176 A CB -0.489 18.534 19.000 0.038 0.000 0.810 176 A HN 0.503 nan 8.150 nan 0.000 0.448 177 R N -0.600 119.935 120.500 0.059 0.000 2.092 177 R HA -0.084 4.256 4.340 0.001 0.000 0.231 177 R C 1.635 177.988 176.300 0.088 0.000 1.119 177 R CA 1.353 57.486 56.100 0.055 0.000 0.970 177 R CB -0.151 30.188 30.300 0.064 0.000 0.864 177 R HN 0.531 nan 8.270 nan 0.000 0.440 178 E N 0.009 120.280 120.200 0.119 0.000 2.318 178 E HA 0.003 4.354 4.350 0.001 0.000 0.193 178 E C 1.628 178.362 176.600 0.223 0.000 0.998 178 E CA 0.696 57.188 56.400 0.153 0.000 0.859 178 E CB 0.125 29.911 29.700 0.144 0.000 0.812 178 E HN 0.265 nan 8.360 nan 0.000 0.492 179 A N 1.042 123.956 122.820 0.157 0.000 2.072 179 A HA 0.135 4.456 4.320 0.001 0.000 0.216 179 A C 2.332 180.014 177.584 0.164 0.000 1.156 179 A CA 1.077 53.208 52.037 0.156 0.000 0.701 179 A CB -0.587 18.448 19.000 0.060 0.000 0.816 179 A HN 0.279 nan 8.150 nan 0.000 0.458 180 G N 0.235 109.102 108.800 0.112 0.000 2.443 180 G HA2 -0.191 3.769 3.960 0.001 0.000 0.219 180 G HA3 -0.191 3.769 3.960 0.001 0.000 0.219 180 G C 1.535 176.471 174.900 0.059 0.000 1.131 180 G CA 0.952 46.094 45.100 0.071 0.000 0.775 180 G HN 0.575 nan 8.290 nan 0.000 0.547 181 K N -0.765 119.670 120.400 0.058 0.000 2.283 181 K HA -0.018 4.303 4.320 0.001 0.000 0.202 181 K C 1.382 177.887 176.600 -0.158 0.000 1.048 181 K CA 0.788 57.032 56.287 -0.072 0.000 0.948 181 K CB -0.106 32.299 32.500 -0.158 0.000 0.742 181 K HN 0.502 nan 8.250 nan 0.000 0.458 182 Y N -0.552 119.747 120.300 -0.002 0.000 2.458 182 Y HA 0.207 4.757 4.550 0.001 0.000 0.256 182 Y C 1.188 177.084 175.900 -0.007 0.000 1.159 182 Y CA 0.041 58.138 58.100 -0.005 0.000 1.261 182 Y CB 1.017 39.474 38.460 -0.006 0.000 1.119 182 Y HN 0.130 nan 8.280 nan 0.000 0.524 183 G N 0.943 109.817 108.800 0.122 0.000 2.198 183 G HA2 -0.238 3.723 3.960 0.001 0.000 0.257 183 G HA3 -0.238 3.723 3.960 0.001 0.000 0.257 183 G C -0.396 174.542 174.900 0.063 0.000 1.042 183 G CA 0.271 45.412 45.100 0.067 0.000 0.791 183 G HN 0.140 nan 8.290 nan 0.000 0.502 184 V N -0.010 119.953 119.914 0.082 0.000 2.667 184 V HA 0.694 4.815 4.120 0.001 0.000 0.308 184 V C 0.729 176.847 176.094 0.040 0.000 1.048 184 V CA -0.956 61.371 62.300 0.045 0.000 0.928 184 V CB 1.735 33.569 31.823 0.018 0.000 1.004 184 V HN 0.453 nan 8.190 nan 0.000 0.444 185 R N 1.550 122.067 120.500 0.028 0.000 2.598 185 R HA 0.751 5.091 4.340 0.001 0.000 0.279 185 R C -0.611 175.716 176.300 0.046 0.000 0.984 185 R CA -0.496 55.625 56.100 0.036 0.000 0.999 185 R CB 1.693 32.012 30.300 0.031 0.000 1.114 185 R HN 0.627 nan 8.270 nan 0.000 0.493 186 S N 1.135 116.876 115.700 0.068 0.000 2.672 186 S HA 0.475 4.945 4.470 0.001 0.000 0.291 186 S C -1.337 173.331 174.600 0.114 0.000 1.145 186 S CA -0.743 57.529 58.200 0.120 0.000 1.013 186 S CB 0.544 63.834 63.200 0.149 0.000 1.017 186 S HN 0.606 nan 8.310 nan 0.000 0.487 187 N N 2.462 121.239 118.700 0.128 0.000 2.610 187 N HA 0.553 5.293 4.740 0.001 0.000 0.264 187 N C -1.900 173.635 175.510 0.042 0.000 1.348 187 N CA -0.626 52.461 53.050 0.061 0.000 0.819 187 N CB 1.315 39.828 38.487 0.044 0.000 1.521 187 N HN 0.362 nan 8.380 nan 0.000 0.497 188 L N 0.765 121.959 121.223 -0.049 0.000 2.319 188 L HA 0.588 4.928 4.340 0.001 0.000 0.267 188 L C -0.359 176.451 176.870 -0.100 0.000 1.011 188 L CA -0.962 53.824 54.840 -0.090 0.000 0.818 188 L CB 1.748 43.696 42.059 -0.185 0.000 1.316 188 L HN 0.257 nan 8.230 nan 0.000 0.432 189 V N 1.720 121.588 119.914 -0.077 0.000 2.357 189 V HA 0.631 4.751 4.120 0.001 0.000 0.284 189 V C 0.121 176.124 176.094 -0.152 0.000 1.018 189 V CA -0.890 61.351 62.300 -0.099 0.000 0.841 189 V CB 1.429 33.252 31.823 -0.000 0.000 0.991 189 V HN 0.843 nan 8.190 nan 0.000 0.437 190 A N 4.852 127.468 122.820 -0.340 0.000 2.391 190 A HA 0.788 5.109 4.320 0.001 0.000 0.316 190 A C 0.514 177.990 177.584 -0.179 0.000 1.381 190 A CA -0.022 51.801 52.037 -0.357 0.000 0.998 190 A CB 0.108 18.645 19.000 -0.771 0.000 1.147 190 A HN 1.124 nan 8.150 nan 0.000 0.545 191 A N 2.386 125.177 122.820 -0.049 0.000 2.279 191 A HA 0.746 5.066 4.320 0.001 0.000 0.303 191 A C 0.864 178.384 177.584 -0.106 0.000 1.108 191 A CA 0.083 52.138 52.037 0.031 0.000 0.830 191 A CB 0.382 19.471 19.000 0.149 0.000 1.106 191 A HN 1.378 nan 8.150 nan 0.000 0.493 192 G N 0.342 108.919 108.800 -0.372 0.000 2.634 192 G HA2 0.482 4.443 3.960 0.001 0.000 0.255 192 G HA3 0.482 4.443 3.960 0.001 0.000 0.255 192 G C -2.448 172.239 174.900 -0.355 0.000 1.205 192 G CA -1.132 43.323 45.100 -1.075 0.000 0.884 192 G HN 0.582 nan 8.290 nan 0.000 0.549 193 P HA 0.099 nan 4.420 nan 0.000 0.260 193 P C -0.618 176.794 177.300 0.187 0.000 1.185 193 P CA 0.324 63.326 63.100 -0.163 0.000 0.763 193 P CB 0.724 32.236 31.700 -0.314 0.000 0.776 194 I N 4.371 125.004 120.570 0.105 0.000 2.436 194 I HA 0.230 4.400 4.170 0.001 0.000 0.289 194 I C 1.095 177.227 176.117 0.026 0.000 1.010 194 I CA -0.925 60.429 61.300 0.090 0.000 1.098 194 I CB 1.965 40.014 38.000 0.083 0.000 1.266 194 I HN 0.166 nan 8.210 nan 0.000 0.434 195 R N 4.194 124.697 120.500 0.005 0.000 3.641 195 R HA 0.138 4.478 4.340 0.001 0.000 0.189 195 R C 0.099 176.402 176.300 0.005 0.000 1.706 195 R CA 0.008 56.108 56.100 0.002 0.000 1.311 195 R CB -0.569 29.729 30.300 -0.004 0.000 1.330 195 R HN 0.568 nan 8.270 nan 0.000 0.727 215 I N 0.099 120.688 120.570 0.033 0.000 3.521 215 I HA 0.085 4.255 4.170 0.001 0.000 0.223 215 I C 1.924 178.066 176.117 0.043 0.000 1.379 215 I CA 0.485 61.806 61.300 0.035 0.000 0.721 215 I CB 0.013 38.026 38.000 0.021 0.000 1.787 215 I HN 0.330 nan 8.210 nan 0.000 0.883 216 Q N -0.123 119.705 119.800 0.047 0.000 1.970 216 Q HA -0.302 4.038 4.340 0.001 0.000 0.173 216 Q C 1.448 177.493 176.000 0.075 0.000 2.933 216 Q CA 2.551 58.389 55.803 0.058 0.000 0.186 216 Q CB -1.785 26.981 28.738 0.047 0.000 0.204 216 Q HN 0.541 nan 8.270 nan 0.000 0.365 217 L N 0.361 121.623 121.223 0.065 0.000 2.151 217 L HA -0.237 4.103 4.340 0.001 0.000 0.215 217 L C 2.339 179.271 176.870 0.104 0.000 1.084 217 L CA 2.008 56.891 54.840 0.072 0.000 0.764 217 L CB -0.394 41.699 42.059 0.055 0.000 0.891 217 L HN 0.448 nan 8.230 nan 0.000 0.435 218 L N -0.902 120.392 121.223 0.118 0.000 1.943 218 L HA -0.271 4.069 4.340 0.001 0.000 0.215 218 L C 2.472 179.485 176.870 0.238 0.000 1.074 218 L CA 1.726 56.678 54.840 0.187 0.000 0.759 218 L CB -0.507 41.631 42.059 0.131 0.000 0.888 218 L HN 0.233 nan 8.230 nan 0.000 0.433 219 E N -0.503 119.803 120.200 0.177 0.000 2.265 219 E HA -0.229 4.121 4.350 0.001 0.000 0.196 219 E C 2.028 178.766 176.600 0.230 0.000 0.996 219 E CA 0.930 57.462 56.400 0.220 0.000 0.832 219 E CB 0.009 29.801 29.700 0.154 0.000 0.756 219 E HN 0.488 nan 8.360 nan 0.000 0.491 220 E N 0.047 120.346 120.200 0.166 0.000 2.015 220 E HA -0.127 4.223 4.350 0.001 0.000 0.191 220 E C 2.272 178.960 176.600 0.147 0.000 0.991 220 E CA 0.916 57.397 56.400 0.134 0.000 0.802 220 E CB -0.242 29.512 29.700 0.091 0.000 0.759 220 E HN 0.319 nan 8.360 nan 0.000 0.447 221 G N 1.040 109.928 108.800 0.146 0.000 2.476 221 G HA2 -0.274 3.686 3.960 0.001 0.000 0.218 221 G HA3 -0.274 3.686 3.960 0.001 0.000 0.218 221 G C 1.243 176.206 174.900 0.105 0.000 1.164 221 G CA 0.522 45.686 45.100 0.105 0.000 0.768 221 G HN 0.315 nan 8.290 nan 0.000 0.560 222 W N 1.136 122.441 121.300 0.008 0.000 2.335 222 W HA -0.115 4.545 4.660 0.000 0.000 0.311 222 W C 2.257 178.807 176.519 0.052 0.000 1.213 222 W CA 1.798 59.124 57.345 -0.031 0.000 1.274 222 W CB -0.218 29.188 29.460 -0.091 0.000 1.148 222 W HN 0.261 nan 8.180 nan 0.000 0.498 223 D N -0.229 120.381 120.400 0.351 0.000 2.097 223 D HA -0.211 4.429 4.640 0.001 0.000 0.195 223 D C 2.072 178.456 176.300 0.140 0.000 0.989 223 D CA 1.605 55.778 54.000 0.288 0.000 0.827 223 D CB -0.433 40.518 40.800 0.251 0.000 0.966 223 D HN 0.184 nan 8.370 nan 0.000 0.456 224 Q N -0.363 119.490 119.800 0.089 0.000 2.084 224 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 224 Q C 2.408 178.396 176.000 -0.020 0.000 0.978 224 Q CA 1.285 57.107 55.803 0.032 0.000 0.844 224 Q CB 0.110 28.861 28.738 0.022 0.000 0.898 224 Q HN 0.148 nan 8.270 nan 0.000 0.426 225 R N -0.039 120.416 120.500 -0.075 0.000 2.066 225 R HA 0.033 4.373 4.340 0.001 0.000 0.232 225 R C 0.451 176.656 176.300 -0.159 0.000 1.131 225 R CA 0.660 56.662 56.100 -0.163 0.000 0.955 225 R CB -0.217 29.903 30.300 -0.300 0.000 0.851 225 R HN 0.131 nan 8.270 nan 0.000 0.432 226 A N 1.876 124.616 122.820 -0.133 0.000 2.526 226 A HA 0.092 4.412 4.320 0.001 0.000 0.267 226 A C -1.792 175.791 177.584 -0.001 0.000 1.095 226 A CA -0.997 51.007 52.037 -0.056 0.000 0.775 226 A CB 0.100 19.164 19.000 0.106 0.000 1.036 226 A HN 0.088 nan 8.150 nan 0.000 0.510 227 P HA -0.195 nan 4.420 nan 0.000 0.215 227 P C 1.052 178.366 177.300 0.024 0.000 1.153 227 P CA 1.586 64.679 63.100 -0.012 0.000 0.853 227 P CB -0.079 31.604 31.700 -0.028 0.000 0.788 228 I N -5.601 115.000 120.570 0.052 0.000 3.812 228 I HA 0.431 4.601 4.170 0.001 0.000 0.320 228 I C 0.860 177.036 176.117 0.099 0.000 1.276 228 I CA -0.051 61.291 61.300 0.069 0.000 1.164 228 I CB -0.772 37.274 38.000 0.077 0.000 1.009 228 I HN -0.048 nan 8.210 nan 0.000 0.431 229 G N 0.945 109.821 108.800 0.126 0.000 2.756 229 G HA2 -0.224 3.737 3.960 0.001 0.000 0.678 229 G HA3 -0.224 3.737 3.960 0.001 0.000 0.678 229 G C -1.376 173.723 174.900 0.331 0.000 1.349 229 G CA -0.209 44.996 45.100 0.174 0.000 0.847 229 G HN 0.511 nan 8.290 nan 0.000 0.548 230 W N 1.528 122.896 121.300 0.114 0.000 3.405 230 W HA 0.545 5.205 4.660 0.001 0.000 0.329 230 W C -1.347 175.240 176.519 0.114 0.000 1.142 230 W CA -0.829 56.613 57.345 0.161 0.000 1.235 230 W CB 1.890 31.551 29.460 0.334 0.000 1.341 230 W HN 0.822 nan 8.180 nan 0.000 0.481 231 N N 5.683 123.999 118.700 -0.640 0.000 2.446 231 N HA 0.180 4.921 4.740 0.001 0.000 0.265 231 N C 1.082 176.156 175.510 -0.727 0.000 0.975 231 N CA -0.321 52.431 53.050 -0.498 0.000 0.928 231 N CB 1.194 39.491 38.487 -0.317 0.000 1.160 231 N HN 0.473 nan 8.380 nan 0.000 0.495 232 M N 1.839 121.233 119.600 -0.344 0.000 2.558 232 M HA 0.117 4.597 4.480 0.001 0.000 0.255 232 M C 0.019 176.237 176.300 -0.136 0.000 1.113 232 M CA 1.078 56.287 55.300 -0.151 0.000 1.097 232 M CB -0.095 32.554 32.600 0.083 0.000 1.426 232 M HN 0.291 nan 8.290 nan 0.000 0.488 233 K N 0.679 120.987 120.400 -0.153 0.000 2.426 233 K HA 0.072 4.393 4.320 0.001 0.000 0.193 233 K C -0.359 176.153 176.600 -0.146 0.000 1.028 233 K CA 0.201 56.423 56.287 -0.109 0.000 1.047 233 K CB 0.190 32.648 32.500 -0.070 0.000 0.821 233 K HN 0.238 nan 8.250 nan 0.000 0.513 234 D N -0.138 120.123 120.400 -0.231 0.000 2.440 234 D HA 0.259 4.899 4.640 0.001 0.000 0.239 234 D C 0.110 176.231 176.300 -0.299 0.000 1.084 234 D CA -0.367 53.488 54.000 -0.242 0.000 0.843 234 D CB 1.567 42.240 40.800 -0.211 0.000 1.097 234 D HN 0.044 nan 8.370 nan 0.000 0.531 235 A N 2.716 125.316 122.820 -0.366 0.000 2.123 235 A HA -0.021 4.300 4.320 0.001 0.000 0.214 235 A C 1.941 179.415 177.584 -0.183 0.000 1.152 235 A CA 0.981 52.837 52.037 -0.301 0.000 0.728 235 A CB -0.346 18.394 19.000 -0.434 0.000 0.814 235 A HN 0.606 nan 8.150 nan 0.000 0.464 236 T N 1.591 116.046 114.554 -0.165 0.000 2.620 236 T HA -0.164 4.187 4.350 0.001 0.000 0.267 236 T C -0.194 174.504 174.700 -0.005 0.000 1.044 236 T CA 2.230 64.317 62.100 -0.023 0.000 1.161 236 T CB -1.460 67.407 68.868 -0.001 0.000 0.862 236 T HN 0.432 nan 8.240 nan 0.000 0.438 237 P HA 0.014 nan 4.420 nan 0.000 0.218 237 P C 1.617 178.959 177.300 0.071 0.000 1.149 237 P CA 0.516 63.626 63.100 0.016 0.000 0.817 237 P CB -0.233 31.462 31.700 -0.007 0.000 0.785 238 V N 0.032 119.997 119.914 0.084 0.000 2.427 238 V HA -0.197 3.923 4.120 0.001 0.000 0.248 238 V C 2.480 178.630 176.094 0.094 0.000 1.051 238 V CA 2.046 64.422 62.300 0.128 0.000 1.048 238 V CB -1.691 30.229 31.823 0.162 0.000 0.666 238 V HN 0.098 nan 8.190 nan 0.000 0.456 239 A N 0.074 122.939 122.820 0.075 0.000 1.877 239 A HA -0.237 4.083 4.320 0.001 0.000 0.216 239 A C 2.290 179.914 177.584 0.067 0.000 1.186 239 A CA 2.001 54.085 52.037 0.079 0.000 0.620 239 A CB -0.444 18.612 19.000 0.093 0.000 0.822 239 A HN 0.521 nan 8.150 nan 0.000 0.443 240 K N -0.774 119.661 120.400 0.058 0.000 2.063 240 K HA -0.117 4.204 4.320 0.001 0.000 0.208 240 K C 2.115 178.753 176.600 0.064 0.000 1.048 240 K CA 1.823 58.142 56.287 0.052 0.000 0.928 240 K CB -0.492 32.033 32.500 0.042 0.000 0.713 240 K HN 0.494 nan 8.250 nan 0.000 0.442 241 T N 1.011 115.610 114.554 0.075 0.000 2.665 241 T HA -0.152 4.198 4.350 0.001 0.000 0.268 241 T C 1.986 176.732 174.700 0.077 0.000 1.035 241 T CA 1.537 63.686 62.100 0.082 0.000 1.151 241 T CB -0.300 68.625 68.868 0.095 0.000 0.862 241 T HN -0.037 nan 8.240 nan 0.000 0.438 242 V N 0.720 120.679 119.914 0.076 0.000 2.343 242 V HA -0.201 3.920 4.120 0.001 0.000 0.247 242 V C 2.824 178.961 176.094 0.071 0.000 1.051 242 V CA 1.339 63.683 62.300 0.074 0.000 1.036 242 V CB -0.796 31.073 31.823 0.077 0.000 0.654 242 V HN 0.612 nan 8.190 nan 0.000 0.451 243 C N 0.160 119.500 119.300 0.067 0.000 2.422 243 C HA -0.050 4.410 4.460 0.001 0.000 0.279 243 C C 3.070 178.111 174.990 0.084 0.000 1.305 243 C CA 0.638 59.696 59.018 0.065 0.000 1.757 243 C CB -1.327 26.445 27.740 0.054 0.000 1.962 243 C HN 0.637 nan 8.230 nan 0.000 0.499 244 A N 0.169 123.043 122.820 0.090 0.000 1.902 244 A HA -0.104 4.216 4.320 0.001 0.000 0.217 244 A C 2.003 179.657 177.584 0.117 0.000 1.181 244 A CA 1.410 53.516 52.037 0.116 0.000 0.623 244 A CB -0.498 18.564 19.000 0.104 0.000 0.818 244 A HN 0.458 nan 8.150 nan 0.000 0.443 245 L N -0.605 120.673 121.223 0.091 0.000 2.217 245 L HA -0.002 4.338 4.340 0.001 0.000 0.211 245 L C 2.292 179.204 176.870 0.069 0.000 1.107 245 L CA 1.267 56.154 54.840 0.078 0.000 0.783 245 L CB -1.220 40.880 42.059 0.070 0.000 0.919 245 L HN 0.390 nan 8.230 nan 0.000 0.442 246 L N -0.872 120.393 121.223 0.070 0.000 2.395 246 L HA -0.050 4.290 4.340 0.001 0.000 0.218 246 L C 1.743 178.650 176.870 0.061 0.000 1.130 246 L CA 0.034 54.908 54.840 0.057 0.000 0.826 246 L CB -0.268 41.823 42.059 0.052 0.000 0.941 246 L HN 0.291 nan 8.230 nan 0.000 0.451 247 S N -1.326 114.430 115.700 0.095 0.000 2.640 247 S HA 0.029 4.499 4.470 0.001 0.000 0.262 247 S C 0.666 175.291 174.600 0.040 0.000 1.232 247 S CA -0.518 57.757 58.200 0.125 0.000 0.988 247 S CB 0.656 64.020 63.200 0.273 0.000 1.034 247 S HN 0.095 nan 8.310 nan 0.000 0.569 248 D N -0.636 119.725 120.400 -0.065 0.000 2.328 248 D HA 0.119 4.759 4.640 0.001 0.000 0.221 248 D C -0.384 175.608 176.300 -0.513 0.000 1.072 248 D CA 0.295 54.107 54.000 -0.314 0.000 0.850 248 D CB -0.124 40.406 40.800 -0.449 0.000 0.922 248 D HN 0.652 nan 8.370 nan 0.000 0.516 249 W N 0.796 122.107 121.300 0.019 0.000 3.213 249 W HA 0.385 5.046 4.660 0.001 0.000 0.430 249 W C 0.371 176.903 176.519 0.022 0.000 0.975 249 W CA -0.129 57.227 57.345 0.019 0.000 2.015 249 W CB 0.267 29.739 29.460 0.019 0.000 1.047 249 W HN -0.197 nan 8.180 nan 0.000 0.797 250 L N 1.677 122.957 121.223 0.095 0.000 2.512 250 L HA 0.096 4.436 4.340 0.001 0.000 0.291 250 L C -1.697 175.189 176.870 0.026 0.000 1.360 250 L CA -0.514 54.374 54.840 0.080 0.000 0.655 250 L CB 1.054 43.171 42.059 0.097 0.000 0.968 250 L HN -0.234 nan 8.230 nan 0.000 0.517 251 P HA 0.043 nan 4.420 nan 0.000 0.240 251 P C 0.981 178.273 177.300 -0.013 0.000 1.190 251 P CA 0.561 63.640 63.100 -0.035 0.000 0.781 251 P CB 0.597 32.246 31.700 -0.085 0.000 0.931 252 A N -0.726 122.096 122.820 0.003 0.000 2.430 252 A HA 0.223 4.544 4.320 0.001 0.000 0.243 252 A C 0.892 178.486 177.584 0.017 0.000 1.254 252 A CA 0.188 52.230 52.037 0.008 0.000 0.914 252 A CB -0.469 18.537 19.000 0.010 0.000 0.998 252 A HN 0.201 nan 8.150 nan 0.000 0.515 253 T N -0.394 114.174 114.554 0.024 0.000 2.758 253 T HA 0.565 4.915 4.350 0.001 0.000 0.285 253 T C -0.590 174.127 174.700 0.028 0.000 0.981 253 T CA -0.000 62.117 62.100 0.029 0.000 0.965 253 T CB 0.921 69.814 68.868 0.041 0.000 0.927 253 T HN 0.151 nan 8.240 nan 0.000 0.448 254 T N 2.332 116.900 114.554 0.023 0.000 2.889 254 T HA 0.580 4.930 4.350 0.001 0.000 0.315 254 T C 0.762 175.472 174.700 0.017 0.000 1.291 254 T CA 0.602 62.718 62.100 0.025 0.000 1.028 254 T CB 0.842 69.725 68.868 0.026 0.000 1.235 254 T HN 1.547 nan 8.240 nan 0.000 0.491 255 G N 2.443 111.256 108.800 0.021 0.000 2.153 255 G HA2 -0.162 3.798 3.960 0.001 0.000 0.252 255 G HA3 -0.162 3.798 3.960 0.001 0.000 0.252 255 G C -0.073 174.823 174.900 -0.007 0.000 0.994 255 G CA 0.631 45.734 45.100 0.004 0.000 0.698 255 G HN 0.768 nan 8.290 nan 0.000 0.521 256 D N -0.795 119.605 120.400 0.000 0.000 2.592 256 D HA 0.755 5.395 4.640 0.001 0.000 0.259 256 D C 0.261 176.539 176.300 -0.036 0.000 1.144 256 D CA -0.501 53.498 54.000 -0.001 0.000 1.080 256 D CB 1.266 42.079 40.800 0.022 0.000 1.225 256 D HN 0.126 nan 8.370 nan 0.000 0.619 257 I N 1.524 122.070 120.570 -0.040 0.000 2.468 257 I HA 0.254 4.424 4.170 0.001 0.000 0.285 257 I C -0.700 175.331 176.117 -0.145 0.000 1.039 257 I CA -0.598 60.596 61.300 -0.177 0.000 1.074 257 I CB 1.798 39.605 38.000 -0.322 0.000 1.228 257 I HN 0.132 nan 8.210 nan 0.000 0.436 258 I N 6.339 126.821 120.570 -0.147 0.000 2.396 258 I HA 0.183 4.353 4.170 0.001 0.000 0.292 258 I C -0.652 175.360 176.117 -0.176 0.000 0.999 258 I CA -0.207 61.075 61.300 -0.031 0.000 1.310 258 I CB 0.330 38.346 38.000 0.026 0.000 1.404 258 I HN 0.283 nan 8.210 nan 0.000 0.496 259 Y N 5.138 125.410 120.300 -0.046 0.000 2.595 259 Y HA 0.541 5.091 4.550 0.000 0.000 0.336 259 Y C 0.572 176.486 175.900 0.022 0.000 0.996 259 Y CA -0.810 57.229 58.100 -0.100 0.000 1.260 259 Y CB 0.948 39.223 38.460 -0.309 0.000 1.108 259 Y HN 0.626 nan 8.280 nan 0.000 0.509 260 A N 2.777 125.672 122.820 0.125 0.000 3.078 260 A HA 0.241 4.561 4.320 0.001 0.000 0.279 260 A C 0.405 178.141 177.584 0.255 0.000 1.594 260 A CA -0.240 51.925 52.037 0.214 0.000 1.301 260 A CB -0.601 18.518 19.000 0.198 0.000 1.162 260 A HN 0.737 nan 8.150 nan 0.000 0.585 261 D N -0.213 120.307 120.400 0.200 0.000 2.556 261 D HA 0.190 4.830 4.640 0.001 0.000 0.237 261 D C 0.921 177.249 176.300 0.046 0.000 1.296 261 D CA 0.535 54.497 54.000 -0.063 0.000 0.807 261 D CB -0.446 40.426 40.800 0.120 0.000 1.084 261 D HN 0.900 nan 8.370 nan 0.000 0.510 262 G N 0.441 109.469 108.800 0.381 0.000 2.168 262 G HA2 -0.163 3.797 3.960 0.001 0.000 0.263 262 G HA3 -0.163 3.797 3.960 0.001 0.000 0.263 262 G C 1.261 176.242 174.900 0.136 0.000 0.977 262 G CA 0.680 46.004 45.100 0.374 0.000 0.659 262 G HN 1.457 nan 8.290 nan 0.000 0.533 263 G N -1.257 107.591 108.800 0.079 0.000 2.157 263 G HA2 0.111 4.071 3.960 0.001 0.000 0.248 263 G HA3 0.111 4.071 3.960 0.001 0.000 0.248 263 G C 1.514 176.294 174.900 -0.201 0.000 0.979 263 G CA 1.257 46.336 45.100 -0.034 0.000 0.650 263 G HN 2.054 nan 8.290 nan 0.000 0.529 264 A N 0.428 123.059 122.820 -0.315 0.000 1.969 264 A HA 0.147 4.468 4.320 0.001 0.000 0.218 264 A C 1.728 178.969 177.584 -0.573 0.000 1.169 264 A CA 2.147 53.821 52.037 -0.604 0.000 0.635 264 A CB -0.673 17.549 19.000 -1.297 0.000 0.810 264 A HN 1.659 nan 8.150 nan 0.000 0.445 265 H N -0.859 117.882 119.070 -0.549 0.000 2.563 265 H HA 0.060 4.617 4.556 0.000 0.000 0.272 265 H C 1.426 176.536 175.328 -0.364 0.000 1.005 265 H CA 1.534 57.315 56.048 -0.445 0.000 1.171 265 H CB -0.388 29.139 29.762 -0.391 0.000 1.351 265 H HN 0.399 nan 8.280 nan 0.000 0.602 266 T N -3.103 110.991 114.554 -0.767 0.000 3.022 266 T HA 0.086 4.436 4.350 0.001 0.000 0.250 266 T C 0.509 174.991 174.700 -0.363 0.000 1.060 266 T CA -0.431 61.296 62.100 -0.621 0.000 1.013 266 T CB 0.218 68.776 68.868 -0.518 0.000 0.982 266 T HN 0.248 nan 8.240 nan 0.000 0.508 267 Q N 0.762 120.367 119.800 -0.326 0.000 2.330 267 Q HA 0.471 4.811 4.340 0.001 0.000 0.269 267 Q C 0.313 176.180 176.000 -0.221 0.000 1.022 267 Q CA -0.587 55.075 55.803 -0.236 0.000 0.796 267 Q CB 2.463 31.077 28.738 -0.207 0.000 1.271 267 Q HN 0.161 nan 8.270 nan 0.000 0.450 268 L N 2.361 123.483 121.223 -0.169 0.000 2.007 268 L HA 0.065 4.406 4.340 0.001 0.000 0.205 268 L C 0.256 177.052 176.870 -0.125 0.000 1.073 268 L CA 1.796 56.552 54.840 -0.141 0.000 0.744 268 L CB 0.175 42.168 42.059 -0.109 0.000 0.898 268 L HN 0.472 nan 8.230 nan 0.000 0.435 269 L N 0.000 121.160 121.223 -0.106 0.000 2.949 269 L HA 0.000 4.340 4.340 0.001 0.000 0.249 269 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 269 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502