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 2omb_1_C DATA FIRST_RESID 2 DATA SEQUENCE SALPQPASVS GSPGQSITIS cTGTSSDVGG YDLVSWYQHH PGGAPKLIIY DATA SEQUENCE EVTNRPSGVS DRFSGSKSGN TASLTISGLQ AEDEADYYcS SYASGSTPRI DATA SEQUENCE FGGGTRLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTTPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.015 0.000 1.055 2 S CA 0.000 58.206 58.200 0.011 0.000 1.107 2 S CB 0.000 63.203 63.200 0.006 0.000 0.593 3 A N 3.745 126.583 122.820 0.031 0.000 2.557 3 A HA 0.402 4.723 4.320 0.001 0.000 0.257 3 A C -0.175 177.425 177.584 0.027 0.000 1.148 3 A CA 0.419 52.483 52.037 0.044 0.000 0.850 3 A CB -0.019 19.018 19.000 0.061 0.000 1.089 3 A HN 0.865 nan 8.150 nan 0.000 0.525 4 L N 1.509 122.750 121.223 0.031 0.000 2.294 4 L HA 0.342 4.682 4.340 0.001 0.000 0.283 4 L C -2.014 174.874 176.870 0.030 0.000 1.015 4 L CA -1.927 52.923 54.840 0.016 0.000 0.831 4 L CB 1.680 43.732 42.059 -0.011 0.000 1.217 4 L HN 0.534 nan 8.230 nan 0.000 0.420 5 P HA -0.055 nan 4.420 nan 0.000 0.262 5 P C -1.107 176.218 177.300 0.042 0.000 1.182 5 P CA 0.155 63.274 63.100 0.032 0.000 0.761 5 P CB 1.077 32.793 31.700 0.026 0.000 0.795 6 Q N 3.402 123.228 119.800 0.043 0.000 2.345 6 Q HA 0.428 4.768 4.340 0.001 0.000 0.275 6 Q C -2.531 173.492 176.000 0.038 0.000 1.063 6 Q CA -2.180 53.659 55.803 0.059 0.000 0.819 6 Q CB 2.553 31.330 28.738 0.064 0.000 1.356 6 Q HN 0.356 nan 8.270 nan 0.000 0.418 7 P HA 0.078 nan 4.420 nan 0.000 0.271 7 P C -0.453 176.846 177.300 -0.000 0.000 1.216 7 P CA 0.181 63.289 63.100 0.013 0.000 0.776 7 P CB 1.300 33.005 31.700 0.009 0.000 0.881 8 A N 2.951 125.761 122.820 -0.016 0.000 1.828 8 A HA -0.037 4.284 4.320 0.001 0.000 0.215 8 A C 1.441 179.007 177.584 -0.030 0.000 1.203 8 A CA 1.619 53.641 52.037 -0.025 0.000 0.614 8 A CB -0.973 18.010 19.000 -0.027 0.000 0.844 8 A HN 0.634 nan 8.150 nan 0.000 0.445 9 S N -2.784 112.890 115.700 -0.043 0.000 2.739 9 S HA 0.638 5.108 4.470 0.001 0.000 0.306 9 S C -1.041 173.527 174.600 -0.054 0.000 1.115 9 S CA 0.113 58.282 58.200 -0.052 0.000 0.985 9 S CB 1.589 64.737 63.200 -0.085 0.000 1.133 9 S HN 1.413 nan 8.310 nan 0.000 0.541 10 V N 1.902 121.782 119.914 -0.057 0.000 2.971 10 V HA 0.667 4.787 4.120 0.001 0.000 0.281 10 V C -1.421 174.633 176.094 -0.066 0.000 1.470 10 V CA -0.057 62.206 62.300 -0.061 0.000 0.966 10 V CB 1.650 33.450 31.823 -0.039 0.000 1.156 10 V HN 1.177 nan 8.190 nan 0.000 0.441 11 S N 4.001 119.651 115.700 -0.084 0.000 2.599 11 S HA 1.035 5.505 4.470 0.001 0.000 0.294 11 S C -0.242 174.320 174.600 -0.063 0.000 1.094 11 S CA -0.244 57.907 58.200 -0.082 0.000 0.931 11 S CB 1.999 65.119 63.200 -0.134 0.000 1.093 11 S HN 2.061 nan 8.310 nan 0.000 0.488 12 G N 0.264 109.039 108.800 -0.042 0.000 2.733 12 G HA2 0.558 4.519 3.960 0.001 0.000 0.297 12 G HA3 0.558 4.519 3.960 0.001 0.000 0.297 12 G C -1.097 173.796 174.900 -0.012 0.000 1.422 12 G CA -0.726 44.353 45.100 -0.036 0.000 0.942 12 G HN 0.726 nan 8.290 nan 0.000 0.510 13 S N 1.788 117.482 115.700 -0.010 0.000 2.565 13 S HA 0.409 4.880 4.470 0.001 0.000 0.276 13 S C -2.174 172.430 174.600 0.006 0.000 1.326 13 S CA -0.589 57.617 58.200 0.009 0.000 1.045 13 S CB 1.247 64.451 63.200 0.007 0.000 0.918 13 S HN 0.387 nan 8.310 nan 0.000 0.505 14 P HA 0.063 nan 4.420 nan 0.000 0.261 14 P C 0.945 178.244 177.300 -0.001 0.000 1.173 14 P CA 1.278 64.388 63.100 0.016 0.000 0.760 14 P CB 0.129 31.847 31.700 0.029 0.000 0.783 15 G N 0.886 109.679 108.800 -0.012 0.000 2.179 15 G HA2 -0.204 3.756 3.960 0.001 0.000 0.260 15 G HA3 -0.204 3.756 3.960 0.001 0.000 0.260 15 G C 0.261 175.138 174.900 -0.038 0.000 0.977 15 G CA -0.112 44.974 45.100 -0.023 0.000 0.641 15 G HN 0.517 nan 8.290 nan 0.000 0.533 16 Q N -0.141 119.633 119.800 -0.043 0.000 2.699 16 Q HA 0.801 5.141 4.340 0.001 0.000 0.240 16 Q C 0.040 175.991 176.000 -0.082 0.000 1.033 16 Q CA -0.382 55.388 55.803 -0.055 0.000 0.938 16 Q CB 1.006 29.719 28.738 -0.042 0.000 1.312 16 Q HN 0.243 nan 8.270 nan 0.000 0.507 17 S N -0.148 115.499 115.700 -0.088 0.000 2.648 17 S HA 0.841 5.312 4.470 0.001 0.000 0.305 17 S C -0.364 174.167 174.600 -0.115 0.000 1.094 17 S CA -0.541 57.588 58.200 -0.119 0.000 0.983 17 S CB 1.033 64.161 63.200 -0.120 0.000 1.101 17 S HN 0.464 nan 8.310 nan 0.000 0.514 18 I N -1.061 119.420 120.570 -0.148 0.000 2.918 18 I HA 0.750 4.920 4.170 0.001 0.000 0.301 18 I C -0.762 175.250 176.117 -0.175 0.000 1.312 18 I CA -0.674 60.543 61.300 -0.139 0.000 1.007 18 I CB 1.960 39.882 38.000 -0.131 0.000 1.281 18 I HN 0.595 nan 8.210 nan 0.000 0.440 19 T N 1.807 116.271 114.554 -0.150 0.000 2.881 19 T HA 0.807 5.158 4.350 0.001 0.000 0.290 19 T C -0.644 173.974 174.700 -0.136 0.000 1.000 19 T CA -0.489 61.507 62.100 -0.173 0.000 0.978 19 T CB 1.149 69.938 68.868 -0.132 0.000 0.997 19 T HN 0.643 nan 8.240 nan 0.000 0.443 20 I N 2.336 122.799 120.570 -0.178 0.000 2.412 20 I HA 0.488 4.659 4.170 0.001 0.000 0.296 20 I C 0.319 176.469 176.117 0.055 0.000 0.987 20 I CA -0.817 60.454 61.300 -0.049 0.000 1.180 20 I CB 2.070 40.062 38.000 -0.014 0.000 1.340 20 I HN 0.648 nan 8.210 nan 0.000 0.455 21 S N 3.743 119.533 115.700 0.149 0.000 2.681 21 S HA 0.565 5.035 4.470 0.001 0.000 0.299 21 S C -0.980 173.801 174.600 0.301 0.000 1.113 21 S CA -0.541 57.791 58.200 0.221 0.000 1.013 21 S CB 2.073 65.341 63.200 0.114 0.000 1.076 21 S HN 0.751 nan 8.310 nan 0.000 0.534 22 c N 1.909 120.668 118.600 0.266 0.000 2.642 22 c HA 0.750 5.321 4.570 0.001 0.000 0.344 22 c C -0.484 173.660 174.090 0.089 0.000 1.110 22 c CA -0.265 56.148 56.329 0.140 0.000 1.298 22 c CB 0.454 42.978 42.510 0.024 0.000 1.827 22 c HN 0.844 nan 8.230 nan 0.000 0.467 23 T N 3.951 118.536 114.554 0.053 0.000 2.841 23 T HA 0.786 5.136 4.350 0.001 0.000 0.285 23 T C 0.197 174.910 174.700 0.022 0.000 0.991 23 T CA 0.557 62.681 62.100 0.041 0.000 0.966 23 T CB 1.090 69.983 68.868 0.041 0.000 0.962 23 T HN 1.230 nan 8.240 nan 0.000 0.438 24 G N 2.285 111.097 108.800 0.019 0.000 3.257 24 G HA2 0.738 4.698 3.960 0.001 0.000 0.205 24 G HA3 0.738 4.698 3.960 0.001 0.000 0.205 24 G C 0.110 175.020 174.900 0.016 0.000 1.234 24 G CA -0.046 45.062 45.100 0.013 0.000 0.918 24 G HN 0.922 nan 8.290 nan 0.000 0.602 25 T N -3.030 111.534 114.554 0.017 0.000 2.864 25 T HA 0.458 4.809 4.350 0.001 0.000 0.276 25 T C 1.173 175.881 174.700 0.013 0.000 1.006 25 T CA 0.467 62.576 62.100 0.014 0.000 0.970 25 T CB 1.050 69.924 68.868 0.011 0.000 1.420 25 T HN 0.251 nan 8.240 nan 0.000 0.601 26 S N -0.036 115.664 115.700 0.001 0.000 2.603 26 S HA 0.130 4.601 4.470 0.001 0.000 0.220 26 S C 1.597 176.178 174.600 -0.032 0.000 0.967 26 S CA -0.110 58.078 58.200 -0.020 0.000 0.920 26 S CB -0.271 62.913 63.200 -0.027 0.000 0.773 26 S HN 0.626 nan 8.310 nan 0.000 0.529 27 S N 1.272 116.979 115.700 0.012 0.000 2.524 27 S HA 0.118 4.589 4.470 0.001 0.000 0.215 27 S C 0.722 175.436 174.600 0.191 0.000 0.986 27 S CA -0.142 58.091 58.200 0.055 0.000 0.911 27 S CB 0.220 63.452 63.200 0.054 0.000 0.805 27 S HN 0.612 nan 8.310 nan 0.000 0.501 28 D N 0.561 121.050 120.400 0.147 0.000 3.361 28 D HA 0.169 4.810 4.640 0.001 0.000 0.202 28 D C 1.763 178.185 176.300 0.204 0.000 1.208 28 D CA -0.035 54.085 54.000 0.199 0.000 1.397 28 D CB -0.649 40.188 40.800 0.062 0.000 0.948 28 D HN -0.007 nan 8.370 nan 0.000 0.167 29 V N 1.194 121.167 119.914 0.098 0.000 2.277 29 V HA -0.172 3.949 4.120 0.001 0.000 0.253 29 V C 2.205 178.344 176.094 0.075 0.000 1.067 29 V CA 2.439 64.786 62.300 0.080 0.000 1.047 29 V CB -1.100 30.749 31.823 0.043 0.000 0.649 29 V HN 0.602 nan 8.190 nan 0.000 0.447 30 G N -1.255 107.570 108.800 0.042 0.000 3.383 30 G HA2 0.384 4.345 3.960 0.001 0.000 0.251 30 G HA3 0.384 4.345 3.960 0.001 0.000 0.251 30 G C 0.969 175.838 174.900 -0.051 0.000 1.203 30 G CA 0.559 45.661 45.100 0.004 0.000 0.852 30 G HN 0.617 nan 8.290 nan 0.000 0.531 31 G N -0.865 107.892 108.800 -0.071 0.000 2.728 31 G HA2 0.434 4.394 3.960 0.001 0.000 0.203 31 G HA3 0.434 4.394 3.960 0.001 0.000 0.203 31 G C 0.015 174.502 174.900 -0.688 0.000 1.073 31 G CA -0.095 44.782 45.100 -0.372 0.000 0.778 31 G HN 0.337 nan 8.290 nan 0.000 0.553 32 Y N -0.771 119.551 120.300 0.036 0.000 2.728 32 Y HA 0.500 5.051 4.550 0.001 0.000 0.330 32 Y C -1.016 174.890 175.900 0.011 0.000 1.234 32 Y CA -1.294 56.820 58.100 0.023 0.000 1.070 32 Y CB 1.289 39.775 38.460 0.043 0.000 1.300 32 Y HN -0.217 nan 8.280 nan 0.000 0.467 33 D N 1.499 122.005 120.400 0.177 0.000 3.035 33 D HA 0.323 4.964 4.640 0.001 0.000 0.290 33 D C -0.808 175.533 176.300 0.068 0.000 1.360 33 D CA 0.345 54.397 54.000 0.087 0.000 0.862 33 D CB 0.033 40.856 40.800 0.038 0.000 1.078 33 D HN 0.346 nan 8.370 nan 0.000 0.487 34 L N 0.694 121.978 121.223 0.102 0.000 2.784 34 L HA 0.325 4.665 4.340 0.001 0.000 0.241 34 L C -0.588 176.308 176.870 0.042 0.000 1.352 34 L CA -0.458 54.412 54.840 0.050 0.000 0.911 34 L CB 1.103 43.154 42.059 -0.012 0.000 1.227 34 L HN -0.229 nan 8.230 nan 0.000 0.501 35 V N -0.391 119.543 119.914 0.033 0.000 2.398 35 V HA 0.481 4.602 4.120 0.001 0.000 0.286 35 V C 0.285 176.359 176.094 -0.033 0.000 1.026 35 V CA -0.220 62.065 62.300 -0.026 0.000 0.868 35 V CB 1.737 33.570 31.823 0.017 0.000 0.982 35 V HN 0.423 nan 8.190 nan 0.000 0.443 36 S N 3.018 118.626 115.700 -0.152 0.000 2.568 36 S HA 0.719 5.189 4.470 0.001 0.000 0.302 36 S C -1.448 172.911 174.600 -0.400 0.000 1.082 36 S CA -0.567 57.526 58.200 -0.179 0.000 1.009 36 S CB 1.529 64.598 63.200 -0.219 0.000 1.069 36 S HN 0.653 nan 8.310 nan 0.000 0.500 37 W N 1.523 122.659 121.300 -0.273 0.000 2.739 37 W HA 0.586 5.246 4.660 0.001 0.000 0.331 37 W C -1.470 174.887 176.519 -0.270 0.000 1.049 37 W CA -0.526 56.763 57.345 -0.093 0.000 1.234 37 W CB 0.959 30.458 29.460 0.065 0.000 1.404 37 W HN 0.550 nan 8.180 nan 0.000 0.477 38 Y N 1.267 121.844 120.300 0.463 0.000 2.429 38 Y HA 0.415 4.966 4.550 0.001 0.000 0.342 38 Y C 0.118 176.201 175.900 0.306 0.000 1.004 38 Y CA -1.475 56.804 58.100 0.298 0.000 1.075 38 Y CB 1.654 40.215 38.460 0.169 0.000 1.214 38 Y HN 0.315 nan 8.280 nan 0.000 0.455 39 Q N 3.103 123.057 119.800 0.258 0.000 2.256 39 Q HA 0.320 4.660 4.340 0.001 0.000 0.257 39 Q C -1.549 174.441 176.000 -0.018 0.000 0.936 39 Q CA -0.577 55.201 55.803 -0.041 0.000 0.903 39 Q CB 1.055 29.737 28.738 -0.094 0.000 1.263 39 Q HN 0.932 nan 8.270 nan 0.000 0.440 40 H N 3.832 122.711 119.070 -0.318 0.000 3.181 40 H HA 0.211 4.768 4.556 0.001 0.000 0.331 40 H C -1.287 173.883 175.328 -0.262 0.000 0.988 40 H CA -0.741 55.191 56.048 -0.193 0.000 1.449 40 H CB 0.809 30.551 29.762 -0.034 0.000 1.749 40 H HN 0.737 nan 8.280 nan 0.000 0.501 41 H N 5.826 124.792 119.070 -0.173 0.000 2.705 41 H HA 0.159 4.715 4.556 0.001 0.000 0.291 41 H C -2.355 172.688 175.328 -0.474 0.000 1.085 41 H CA -1.834 54.074 56.048 -0.235 0.000 1.357 41 H CB 1.073 30.794 29.762 -0.068 0.000 1.419 41 H HN 0.475 nan 8.280 nan 0.000 0.462 42 P HA -0.061 nan 4.420 nan 0.000 0.261 42 P C 0.676 177.921 177.300 -0.092 0.000 1.173 42 P CA 1.038 63.903 63.100 -0.393 0.000 0.760 42 P CB 0.477 32.077 31.700 -0.166 0.000 0.783 43 G N 1.592 110.413 108.800 0.036 0.000 2.452 43 G HA2 0.216 4.176 3.960 0.001 0.000 0.275 43 G HA3 0.216 4.176 3.960 0.001 0.000 0.275 43 G C 0.116 175.075 174.900 0.099 0.000 1.131 43 G CA -0.397 44.745 45.100 0.069 0.000 1.031 43 G HN 0.934 nan 8.290 nan 0.000 0.511 44 G N -1.455 107.458 108.800 0.189 0.000 2.355 44 G HA2 0.811 4.772 3.960 0.001 0.000 0.296 44 G HA3 0.811 4.772 3.960 0.001 0.000 0.296 44 G C -0.200 174.818 174.900 0.196 0.000 1.507 44 G CA 0.534 45.734 45.100 0.167 0.000 0.823 44 G HN 1.920 nan 8.290 nan 0.000 0.569 45 A N 1.253 124.129 122.820 0.094 0.000 2.388 45 A HA 0.773 5.093 4.320 0.001 0.000 0.257 45 A C -1.574 176.016 177.584 0.010 0.000 1.095 45 A CA -0.930 51.108 52.037 0.001 0.000 0.791 45 A CB -0.027 18.968 19.000 -0.008 0.000 1.029 45 A HN 0.592 nan 8.150 nan 0.000 0.489 46 P HA 0.231 nan 4.420 nan 0.000 0.276 46 P C -0.856 176.461 177.300 0.029 0.000 1.230 46 P CA -0.237 62.788 63.100 -0.126 0.000 0.776 46 P CB 0.902 32.382 31.700 -0.367 0.000 0.888 47 K N 2.743 123.199 120.400 0.095 0.000 2.138 47 K HA 0.370 4.690 4.320 0.001 0.000 0.263 47 K C -0.771 175.905 176.600 0.127 0.000 0.965 47 K CA -0.996 55.344 56.287 0.089 0.000 0.868 47 K CB 0.887 33.418 32.500 0.052 0.000 1.083 47 K HN 0.299 nan 8.250 nan 0.000 0.443 48 L N 6.914 128.182 121.223 0.074 0.000 2.281 48 L HA 0.255 4.595 4.340 0.001 0.000 0.285 48 L C 0.433 177.290 176.870 -0.022 0.000 1.074 48 L CA 0.318 55.153 54.840 -0.008 0.000 0.817 48 L CB 0.761 42.794 42.059 -0.043 0.000 1.168 48 L HN 0.810 nan 8.230 nan 0.000 0.434 49 I N 2.476 123.037 120.570 -0.015 0.000 4.139 49 I HA 0.389 4.560 4.170 0.001 0.000 0.320 49 I C -0.224 175.942 176.117 0.082 0.000 1.290 49 I CA 0.071 61.361 61.300 -0.015 0.000 1.253 49 I CB 0.601 38.522 38.000 -0.131 0.000 1.122 49 I HN 0.257 nan 8.210 nan 0.000 0.421 50 I N 2.125 122.781 120.570 0.143 0.000 2.644 50 I HA 0.398 4.568 4.170 0.001 0.000 0.291 50 I C -1.281 174.990 176.117 0.256 0.000 1.180 50 I CA -0.627 60.809 61.300 0.226 0.000 1.040 50 I CB 1.949 40.118 38.000 0.282 0.000 1.255 50 I HN 0.236 nan 8.210 nan 0.000 0.422 51 Y N 2.262 122.584 120.300 0.036 0.000 2.609 51 Y HA 0.603 5.153 4.550 0.001 0.000 0.342 51 Y C 0.096 176.014 175.900 0.030 0.000 1.058 51 Y CA -1.027 57.076 58.100 0.005 0.000 1.055 51 Y CB 1.498 39.946 38.460 -0.021 0.000 1.292 51 Y HN 0.674 nan 8.280 nan 0.000 0.476 52 E N 1.772 121.959 120.200 -0.022 0.000 2.297 52 E HA -0.254 4.097 4.350 0.001 0.000 0.228 52 E C 0.332 176.882 176.600 -0.083 0.000 1.213 52 E CA 0.781 57.109 56.400 -0.120 0.000 0.712 52 E CB -1.232 28.280 29.700 -0.315 0.000 1.202 52 E HN 0.855 nan 8.360 nan 0.000 0.376 53 V N -3.084 116.841 119.914 0.018 0.000 0.489 53 V HA -0.485 3.635 4.120 0.001 0.000 0.092 53 V C 1.589 177.724 176.094 0.069 0.000 2.367 53 V CA 2.958 65.303 62.300 0.075 0.000 3.630 53 V CB -1.690 30.162 31.823 0.048 0.000 0.914 53 V HN 0.744 nan 8.190 nan 0.000 0.957 54 T N -4.093 110.448 114.554 -0.021 0.000 3.087 54 T HA 0.303 4.654 4.350 0.001 0.000 0.283 54 T C 0.231 174.883 174.700 -0.080 0.000 0.956 54 T CA 0.526 62.610 62.100 -0.026 0.000 0.894 54 T CB 0.103 68.954 68.868 -0.028 0.000 1.160 54 T HN 0.448 nan 8.240 nan 0.000 0.532 55 N N 2.476 121.050 118.700 -0.210 0.000 2.467 55 N HA 0.323 5.063 4.740 0.001 0.000 0.262 55 N C -0.450 175.011 175.510 -0.081 0.000 1.234 55 N CA -0.260 52.600 53.050 -0.317 0.000 0.952 55 N CB 0.957 38.862 38.487 -0.970 0.000 1.158 55 N HN 0.413 nan 8.380 nan 0.000 0.463 56 R N 2.370 122.906 120.500 0.060 0.000 2.500 56 R HA 0.384 4.724 4.340 0.001 0.000 0.299 56 R C -2.603 173.826 176.300 0.214 0.000 1.038 56 R CA -1.336 54.861 56.100 0.162 0.000 0.903 56 R CB 0.994 31.353 30.300 0.099 0.000 1.177 56 R HN 0.404 nan 8.270 nan 0.000 0.455 57 P HA -0.086 nan 4.420 nan 0.000 0.267 57 P C -0.370 176.982 177.300 0.087 0.000 1.195 57 P CA 0.197 63.377 63.100 0.132 0.000 0.773 57 P CB 0.587 32.305 31.700 0.031 0.000 0.837 58 S N 0.981 116.719 115.700 0.064 0.000 2.569 58 S HA 0.320 4.790 4.470 0.001 0.000 0.274 58 S C 1.417 176.041 174.600 0.040 0.000 1.353 58 S CA 0.158 58.388 58.200 0.051 0.000 1.023 58 S CB -0.270 62.953 63.200 0.039 0.000 0.876 58 S HN 1.031 nan 8.310 nan 0.000 0.540 59 G N -0.288 108.537 108.800 0.041 0.000 2.189 59 G HA2 -0.235 3.725 3.960 0.001 0.000 0.267 59 G HA3 -0.235 3.725 3.960 0.001 0.000 0.267 59 G C 0.044 174.971 174.900 0.044 0.000 0.975 59 G CA 0.182 45.305 45.100 0.039 0.000 0.644 59 G HN 1.164 nan 8.290 nan 0.000 0.537 60 V N 2.005 121.949 119.914 0.050 0.000 2.427 60 V HA 0.639 4.759 4.120 0.001 0.000 0.286 60 V C 1.043 177.202 176.094 0.108 0.000 1.034 60 V CA -0.016 62.316 62.300 0.052 0.000 0.893 60 V CB 1.629 33.470 31.823 0.030 0.000 0.982 60 V HN 0.867 nan 8.190 nan 0.000 0.452 61 S N 2.822 118.629 115.700 0.178 0.000 2.614 61 S HA 0.125 4.596 4.470 0.001 0.000 0.265 61 S C 0.964 175.684 174.600 0.199 0.000 1.303 61 S CA -0.141 58.173 58.200 0.189 0.000 1.000 61 S CB 0.797 64.121 63.200 0.206 0.000 0.935 61 S HN 0.848 nan 8.310 nan 0.000 0.551 62 D N 0.470 120.935 120.400 0.109 0.000 2.378 62 D HA -0.144 4.496 4.640 0.001 0.000 0.222 62 D C 1.304 177.613 176.300 0.014 0.000 0.980 62 D CA 0.482 54.518 54.000 0.059 0.000 0.907 62 D CB -0.263 40.553 40.800 0.027 0.000 0.899 62 D HN 0.601 nan 8.370 nan 0.000 0.527 63 R N -0.603 119.897 120.500 -0.000 0.000 2.276 63 R HA 0.110 4.450 4.340 0.001 0.000 0.203 63 R C 0.006 176.044 176.300 -0.437 0.000 1.017 63 R CA 0.290 56.259 56.100 -0.219 0.000 1.010 63 R CB 0.015 30.132 30.300 -0.306 0.000 0.900 63 R HN 0.163 nan 8.270 nan 0.000 0.469 64 F N 0.393 120.312 119.950 -0.052 0.000 2.482 64 F HA 0.286 4.813 4.527 0.001 0.000 0.331 64 F C 0.132 175.874 175.800 -0.096 0.000 1.115 64 F CA -0.747 57.199 58.000 -0.091 0.000 0.955 64 F CB 1.997 40.970 39.000 -0.046 0.000 1.136 64 F HN -0.187 nan 8.300 nan 0.000 0.452 65 S N 0.959 116.648 115.700 -0.019 0.000 2.533 65 S HA 0.842 5.313 4.470 0.001 0.000 0.271 65 S C -0.732 173.790 174.600 -0.131 0.000 1.143 65 S CA -0.960 57.211 58.200 -0.048 0.000 0.891 65 S CB 1.455 64.625 63.200 -0.051 0.000 1.105 65 S HN 0.921 nan 8.310 nan 0.000 0.468 66 G N 0.486 109.242 108.800 -0.074 0.000 2.471 66 G HA2 0.821 4.781 3.960 0.001 0.000 0.332 66 G HA3 0.821 4.781 3.960 0.001 0.000 0.332 66 G C -0.467 174.438 174.900 0.008 0.000 1.176 66 G CA -0.358 44.708 45.100 -0.056 0.000 0.949 66 G HN 1.810 nan 8.290 nan 0.000 0.488 67 S N -0.678 115.057 115.700 0.057 0.000 2.636 67 S HA 0.809 5.280 4.470 0.001 0.000 0.266 67 S C -1.023 173.635 174.600 0.096 0.000 1.147 67 S CA -0.562 57.669 58.200 0.052 0.000 0.815 67 S CB 2.003 65.209 63.200 0.010 0.000 1.119 67 S HN 1.475 nan 8.310 nan 0.000 0.470 68 K N -0.790 119.651 120.400 0.069 0.000 2.672 68 K HA 0.781 5.101 4.320 0.001 0.000 0.295 68 K C -1.742 174.884 176.600 0.044 0.000 1.042 68 K CA -0.346 55.986 56.287 0.075 0.000 0.869 68 K CB 1.137 33.692 32.500 0.092 0.000 1.541 68 K HN 1.718 nan 8.250 nan 0.000 0.396 69 S N -0.523 115.200 115.700 0.039 0.000 2.586 69 S HA 0.618 5.088 4.470 0.001 0.000 0.296 69 S C 0.402 175.016 174.600 0.023 0.000 1.120 69 S CA -0.161 58.054 58.200 0.024 0.000 0.927 69 S CB 0.631 63.840 63.200 0.016 0.000 1.114 69 S HN 2.017 nan 8.310 nan 0.000 0.453 70 G N 3.621 112.430 108.800 0.015 0.000 2.514 70 G HA2 -0.270 3.690 3.960 0.001 0.000 0.265 70 G HA3 -0.270 3.690 3.960 0.001 0.000 0.265 70 G C 0.065 174.976 174.900 0.018 0.000 1.150 70 G CA 0.363 45.471 45.100 0.012 0.000 0.959 70 G HN 1.019 nan 8.290 nan 0.000 0.556 71 N N 0.836 119.549 118.700 0.021 0.000 2.187 71 N HA 0.248 4.989 4.740 0.001 0.000 0.212 71 N C 0.043 175.576 175.510 0.038 0.000 1.152 71 N CA 0.739 53.805 53.050 0.026 0.000 0.872 71 N CB 0.986 39.484 38.487 0.018 0.000 1.025 71 N HN 0.473 nan 8.380 nan 0.000 0.514 72 T N 0.843 115.424 114.554 0.046 0.000 2.771 72 T HA 0.658 5.008 4.350 0.001 0.000 0.281 72 T C -0.298 174.459 174.700 0.095 0.000 0.982 72 T CA -0.508 61.632 62.100 0.065 0.000 0.978 72 T CB 1.701 70.603 68.868 0.056 0.000 0.930 72 T HN 0.128 nan 8.240 nan 0.000 0.447 73 A N 2.885 125.791 122.820 0.144 0.000 2.337 73 A HA 0.861 5.181 4.320 0.001 0.000 0.331 73 A C -0.240 177.550 177.584 0.344 0.000 1.137 73 A CA -0.637 51.538 52.037 0.231 0.000 0.807 73 A CB 1.186 20.338 19.000 0.255 0.000 1.250 73 A HN 0.688 nan 8.150 nan 0.000 0.468 74 S N 0.175 116.052 115.700 0.295 0.000 2.575 74 S HA 0.517 4.987 4.470 0.001 0.000 0.278 74 S C -1.109 173.361 174.600 -0.218 0.000 1.139 74 S CA -0.444 57.831 58.200 0.126 0.000 0.954 74 S CB 1.373 64.582 63.200 0.016 0.000 1.054 74 S HN 0.901 nan 8.310 nan 0.000 0.483 75 L N 3.099 123.839 121.223 -0.806 0.000 2.325 75 L HA 0.786 5.126 4.340 0.001 0.000 0.279 75 L C -0.414 176.100 176.870 -0.594 0.000 1.054 75 L CA 0.591 54.731 54.840 -1.165 0.000 0.804 75 L CB 1.298 42.137 42.059 -2.033 0.000 1.200 75 L HN 0.612 nan 8.230 nan 0.000 0.436 76 T N 6.137 120.434 114.554 -0.428 0.000 2.861 76 T HA 0.655 5.006 4.350 0.001 0.000 0.287 76 T C -0.606 173.888 174.700 -0.344 0.000 1.003 76 T CA -0.226 61.684 62.100 -0.317 0.000 0.977 76 T CB 1.103 69.839 68.868 -0.220 0.000 0.996 76 T HN 0.482 nan 8.240 nan 0.000 0.448 77 I N 2.956 123.300 120.570 -0.375 0.000 2.468 77 I HA 0.463 4.634 4.170 0.001 0.000 0.285 77 I C 0.244 176.143 176.117 -0.363 0.000 1.039 77 I CA -0.823 60.171 61.300 -0.510 0.000 1.074 77 I CB 1.881 39.535 38.000 -0.577 0.000 1.228 77 I HN 0.669 nan 8.210 nan 0.000 0.436 78 S N 3.084 118.577 115.700 -0.344 0.000 2.704 78 S HA 0.780 5.250 4.470 0.001 0.000 0.305 78 S C 0.748 175.226 174.600 -0.204 0.000 1.107 78 S CA -0.076 57.991 58.200 -0.222 0.000 0.993 78 S CB 1.785 64.884 63.200 -0.167 0.000 1.110 78 S HN 1.219 nan 8.310 nan 0.000 0.534 79 G N 0.389 109.111 108.800 -0.130 0.000 2.305 79 G HA2 -0.219 3.742 3.960 0.001 0.000 0.287 79 G HA3 -0.219 3.742 3.960 0.001 0.000 0.287 79 G C -0.060 174.785 174.900 -0.091 0.000 1.036 79 G CA 0.168 45.213 45.100 -0.093 0.000 0.887 79 G HN 0.913 nan 8.290 nan 0.000 0.505 80 L N 0.073 121.238 121.223 -0.096 0.000 2.737 80 L HA -0.006 4.334 4.340 0.001 0.000 0.275 80 L C 1.180 178.042 176.870 -0.013 0.000 1.179 80 L CA 0.611 55.410 54.840 -0.068 0.000 0.970 80 L CB 0.202 42.226 42.059 -0.058 0.000 1.268 80 L HN 0.407 nan 8.230 nan 0.000 0.485 81 Q N 2.349 122.159 119.800 0.017 0.000 2.180 81 Q HA 0.331 4.671 4.340 0.001 0.000 0.241 81 Q C 0.771 176.820 176.000 0.082 0.000 0.970 81 Q CA -0.044 55.790 55.803 0.053 0.000 0.919 81 Q CB 1.465 30.248 28.738 0.076 0.000 1.222 81 Q HN 0.725 nan 8.270 nan 0.000 0.482 82 A N 0.733 123.604 122.820 0.084 0.000 1.930 82 A HA -0.182 4.138 4.320 0.001 0.000 0.215 82 A C 1.692 179.353 177.584 0.129 0.000 1.176 82 A CA 1.578 53.675 52.037 0.100 0.000 0.632 82 A CB -0.393 18.656 19.000 0.081 0.000 0.819 82 A HN 0.834 nan 8.150 nan 0.000 0.445 83 E N 0.235 120.511 120.200 0.126 0.000 2.265 83 E HA -0.216 4.134 4.350 0.001 0.000 0.196 83 E C 0.688 177.456 176.600 0.280 0.000 0.996 83 E CA 1.197 57.687 56.400 0.149 0.000 0.832 83 E CB -0.440 29.329 29.700 0.114 0.000 0.756 83 E HN 0.440 nan 8.360 nan 0.000 0.491 84 D N 1.422 121.992 120.400 0.284 0.000 2.309 84 D HA -0.110 4.530 4.640 0.001 0.000 0.212 84 D C 0.106 176.655 176.300 0.415 0.000 0.968 84 D CA 0.693 54.930 54.000 0.395 0.000 0.882 84 D CB -0.208 40.760 40.800 0.281 0.000 0.918 84 D HN 0.356 nan 8.370 nan 0.000 0.503 85 E N 0.160 120.545 120.200 0.307 0.000 2.491 85 E HA 0.237 4.587 4.350 0.001 0.000 0.250 85 E C -0.249 176.503 176.600 0.252 0.000 1.061 85 E CA -0.254 56.300 56.400 0.257 0.000 0.942 85 E CB 0.285 30.104 29.700 0.197 0.000 0.957 85 E HN 0.165 nan 8.360 nan 0.000 0.480 86 A N 4.276 127.166 122.820 0.116 0.000 2.799 86 A HA 0.378 4.698 4.320 0.001 0.000 0.308 86 A C -1.619 175.819 177.584 -0.243 0.000 1.108 86 A CA -0.910 51.020 52.037 -0.178 0.000 0.600 86 A CB 1.001 19.572 19.000 -0.714 0.000 1.452 86 A HN 0.490 nan 8.150 nan 0.000 0.617 87 D N 0.148 120.322 120.400 -0.377 0.000 2.308 87 D HA 0.631 5.271 4.640 0.001 0.000 0.242 87 D C -1.696 174.424 176.300 -0.299 0.000 1.059 87 D CA 0.544 54.423 54.000 -0.201 0.000 0.830 87 D CB 0.954 41.785 40.800 0.052 0.000 1.161 87 D HN 0.328 nan 8.370 nan 0.000 0.494 88 Y N 1.502 121.836 120.300 0.057 0.000 2.335 88 Y HA 0.436 4.986 4.550 0.001 0.000 0.338 88 Y C -0.336 175.670 175.900 0.177 0.000 0.977 88 Y CA -0.728 57.527 58.100 0.259 0.000 1.114 88 Y CB 1.008 39.625 38.460 0.262 0.000 1.182 88 Y HN 0.312 nan 8.280 nan 0.000 0.463 89 Y N 1.310 121.917 120.300 0.512 0.000 2.621 89 Y HA 0.700 5.251 4.550 0.001 0.000 0.334 89 Y C 0.045 176.128 175.900 0.306 0.000 1.074 89 Y CA -1.133 57.197 58.100 0.383 0.000 1.149 89 Y CB 1.761 40.388 38.460 0.278 0.000 1.302 89 Y HN 0.691 nan 8.280 nan 0.000 0.501 90 c N -0.356 118.323 118.600 0.130 0.000 2.898 90 c HA 0.955 5.525 4.570 0.001 0.000 0.304 90 c C -0.558 173.449 174.090 -0.138 0.000 1.237 90 c CA -0.865 55.164 56.329 -0.499 0.000 1.529 90 c CB 0.918 42.578 42.510 -1.417 0.000 2.021 90 c HN 0.941 nan 8.230 nan 0.000 0.474 91 S N 0.761 116.305 115.700 -0.259 0.000 2.638 91 S HA 0.916 5.387 4.470 0.001 0.000 0.274 91 S C -0.825 173.589 174.600 -0.310 0.000 1.157 91 S CA -0.093 57.866 58.200 -0.401 0.000 0.826 91 S CB 1.524 64.280 63.200 -0.740 0.000 1.139 91 S HN 2.300 nan 8.310 nan 0.000 0.474 92 S N -0.437 115.084 115.700 -0.298 0.000 2.625 92 S HA 0.640 5.110 4.470 0.001 0.000 0.271 92 S C -1.798 172.727 174.600 -0.126 0.000 1.161 92 S CA -0.651 57.469 58.200 -0.134 0.000 0.820 92 S CB 0.957 64.117 63.200 -0.067 0.000 1.137 92 S HN 0.814 nan 8.310 nan 0.000 0.470 93 Y N 1.479 121.656 120.300 -0.205 0.000 2.300 93 Y HA 0.667 5.218 4.550 0.001 0.000 0.328 93 Y C 0.334 176.083 175.900 -0.252 0.000 1.270 93 Y CA 0.626 58.518 58.100 -0.347 0.000 1.352 93 Y CB 1.129 39.173 38.460 -0.693 0.000 1.286 93 Y HN 0.971 nan 8.280 nan 0.000 0.536 94 A N 1.127 123.512 122.820 -0.724 0.000 2.485 94 A HA 0.599 4.920 4.320 0.001 0.000 0.292 94 A C -0.169 177.260 177.584 -0.258 0.000 1.147 94 A CA -0.256 51.595 52.037 -0.310 0.000 0.750 94 A CB 1.139 19.972 19.000 -0.278 0.000 1.331 94 A HN 0.674 nan 8.150 nan 0.000 0.419 95 S N -0.438 115.267 115.700 0.009 0.000 2.512 95 S HA 0.271 4.742 4.470 0.001 0.000 0.216 95 S C 1.148 175.749 174.600 0.001 0.000 1.006 95 S CA 0.331 58.581 58.200 0.084 0.000 0.915 95 S CB 0.290 63.591 63.200 0.168 0.000 0.824 95 S HN 1.128 nan 8.310 nan 0.000 0.497 96 G N 2.207 110.979 108.800 -0.045 0.000 2.546 96 G HA2 0.296 4.257 3.960 0.001 0.000 0.239 96 G HA3 0.296 4.257 3.960 0.001 0.000 0.239 96 G C 1.191 176.055 174.900 -0.060 0.000 1.476 96 G CA 0.304 45.380 45.100 -0.041 0.000 1.064 96 G HN 0.369 nan 8.290 nan 0.000 0.561 97 S N -0.426 115.245 115.700 -0.049 0.000 2.380 97 S HA -0.099 4.372 4.470 0.001 0.000 0.217 97 S C 1.315 175.870 174.600 -0.075 0.000 1.036 97 S CA 1.639 59.812 58.200 -0.046 0.000 1.050 97 S CB -1.366 61.815 63.200 -0.032 0.000 1.016 97 S HN 0.691 nan 8.310 nan 0.000 0.419 98 T N 3.304 117.808 114.554 -0.083 0.000 2.853 98 T HA 0.287 4.637 4.350 0.001 0.000 0.298 98 T C -1.550 173.020 174.700 -0.216 0.000 0.978 98 T CA -1.055 60.980 62.100 -0.109 0.000 1.152 98 T CB 0.946 69.769 68.868 -0.074 0.000 0.914 98 T HN 0.334 nan 8.240 nan 0.000 0.539 99 P HA -0.018 nan 4.420 nan 0.000 0.225 99 P C 0.370 177.247 177.300 -0.706 0.000 1.156 99 P CA 0.694 63.425 63.100 -0.615 0.000 0.787 99 P CB 0.459 31.934 31.700 -0.375 0.000 0.802 100 R N -0.016 120.271 120.500 -0.354 0.000 2.564 100 R HA 0.548 4.888 4.340 0.001 0.000 0.284 100 R C -0.887 175.220 176.300 -0.323 0.000 1.031 100 R CA -0.644 55.251 56.100 -0.341 0.000 0.904 100 R CB 1.189 31.333 30.300 -0.260 0.000 1.199 100 R HN -0.154 nan 8.270 nan 0.000 0.443 101 I N 3.751 124.086 120.570 -0.391 0.000 2.707 101 I HA 0.521 4.692 4.170 0.001 0.000 0.309 101 I C -0.657 175.135 176.117 -0.542 0.000 1.001 101 I CA -0.920 60.214 61.300 -0.277 0.000 1.129 101 I CB 1.389 39.301 38.000 -0.146 0.000 1.308 101 I HN 0.454 nan 8.210 nan 0.000 0.466 102 F N 0.565 120.494 119.950 -0.034 0.000 2.611 102 F HA 0.669 5.197 4.527 0.001 0.000 0.324 102 F C 0.752 176.558 175.800 0.009 0.000 1.061 102 F CA -0.621 57.370 58.000 -0.014 0.000 0.954 102 F CB 1.719 40.700 39.000 -0.032 0.000 1.301 102 F HN 0.408 nan 8.300 nan 0.000 0.482 103 G N -0.393 108.543 108.800 0.226 0.000 2.528 103 G HA2 0.427 4.387 3.960 0.001 0.000 0.289 103 G HA3 0.427 4.387 3.960 0.001 0.000 0.289 103 G C 0.717 175.737 174.900 0.201 0.000 1.192 103 G CA -0.388 44.796 45.100 0.140 0.000 0.921 103 G HN 0.946 nan 8.290 nan 0.000 0.512 104 G N -1.242 107.627 108.800 0.115 0.000 2.956 104 G HA2 0.492 4.453 3.960 0.001 0.000 0.207 104 G HA3 0.492 4.453 3.960 0.001 0.000 0.207 104 G C 0.996 175.907 174.900 0.018 0.000 1.162 104 G CA 0.903 46.068 45.100 0.109 0.000 0.796 104 G HN 1.869 nan 8.290 nan 0.000 0.527 105 G N -1.358 107.357 108.800 -0.143 0.000 2.758 105 G HA2 0.115 4.076 3.960 0.001 0.000 0.686 105 G HA3 0.115 4.076 3.960 0.001 0.000 0.686 105 G C -0.514 174.197 174.900 -0.314 0.000 1.389 105 G CA -0.322 44.349 45.100 -0.716 0.000 0.845 105 G HN 0.760 nan 8.290 nan 0.000 0.572 106 T N 0.531 114.920 114.554 -0.275 0.000 3.011 106 T HA 0.534 4.884 4.350 0.001 0.000 0.303 106 T C 0.158 174.851 174.700 -0.010 0.000 0.997 106 T CA -0.678 61.388 62.100 -0.057 0.000 1.007 106 T CB 1.640 70.549 68.868 0.067 0.000 1.017 106 T HN 0.788 nan 8.240 nan 0.000 0.443 107 R N 2.857 123.349 120.500 -0.013 0.000 2.234 107 R HA 0.530 4.871 4.340 0.001 0.000 0.324 107 R C -0.543 175.793 176.300 0.060 0.000 1.054 107 R CA -0.673 55.437 56.100 0.016 0.000 0.912 107 R CB 0.230 30.525 30.300 -0.008 0.000 1.030 107 R HN 0.445 nan 8.270 nan 0.000 0.455 108 L N 3.645 124.952 121.223 0.139 0.000 2.334 108 L HA 0.456 4.797 4.340 0.001 0.000 0.277 108 L C -0.982 175.943 176.870 0.091 0.000 1.075 108 L CA 0.461 55.386 54.840 0.142 0.000 0.804 108 L CB 2.027 44.258 42.059 0.287 0.000 1.174 108 L HN 0.687 nan 8.230 nan 0.000 0.438 109 T N 4.185 118.761 114.554 0.036 0.000 2.890 109 T HA 0.400 4.751 4.350 0.001 0.000 0.295 109 T C -0.712 174.005 174.700 0.030 0.000 0.993 109 T CA -0.427 61.688 62.100 0.025 0.000 0.979 109 T CB 1.262 70.086 68.868 -0.074 0.000 0.967 109 T HN 0.316 nan 8.240 nan 0.000 0.441 110 V N 5.268 125.233 119.914 0.084 0.000 2.322 110 V HA 0.205 4.326 4.120 0.001 0.000 0.258 110 V C 0.674 176.842 176.094 0.123 0.000 1.074 110 V CA -0.733 61.615 62.300 0.080 0.000 0.909 110 V CB -0.154 31.724 31.823 0.090 0.000 1.090 110 V HN 0.812 nan 8.190 nan 0.000 0.486 111 L N 4.481 125.764 121.223 0.099 0.000 2.776 111 L HA -0.067 4.273 4.340 0.001 0.000 0.283 111 L C 1.572 178.582 176.870 0.233 0.000 1.194 111 L CA 0.851 55.805 54.840 0.189 0.000 0.947 111 L CB -0.140 41.984 42.059 0.109 0.000 1.255 111 L HN 0.754 nan 8.230 nan 0.000 0.481 112 G N 3.288 112.295 108.800 0.344 0.000 2.673 112 G HA2 0.105 4.066 3.960 0.001 0.000 0.208 112 G HA3 0.105 4.066 3.960 0.001 0.000 0.208 112 G C 0.320 175.272 174.900 0.086 0.000 1.128 112 G CA 0.029 45.224 45.100 0.158 0.000 0.805 112 G HN 0.676 nan 8.290 nan 0.000 0.526 113 Q N -0.233 119.626 119.800 0.098 0.000 2.484 113 Q HA 0.622 4.962 4.340 0.001 0.000 0.285 113 Q C -3.129 172.987 176.000 0.193 0.000 1.097 113 Q CA -2.293 53.530 55.803 0.033 0.000 0.802 113 Q CB 1.558 30.195 28.738 -0.168 0.000 1.444 113 Q HN -0.169 nan 8.270 nan 0.000 0.429 114 P HA -0.018 nan 4.420 nan 0.000 0.267 114 P C -0.797 176.667 177.300 0.273 0.000 1.200 114 P CA -0.003 63.196 63.100 0.165 0.000 0.772 114 P CB 0.492 32.252 31.700 0.100 0.000 0.855 115 K N 1.017 121.563 120.400 0.244 0.000 2.285 115 K HA 0.400 4.720 4.320 0.001 0.000 0.255 115 K C -0.146 176.617 176.600 0.271 0.000 1.000 115 K CA 0.200 56.653 56.287 0.277 0.000 0.887 115 K CB 0.148 32.747 32.500 0.165 0.000 0.997 115 K HN 0.485 nan 8.250 nan 0.000 0.510 116 A N 0.881 123.878 122.820 0.296 0.000 2.497 116 A HA 0.538 4.859 4.320 0.001 0.000 0.280 116 A C -0.853 176.766 177.584 0.057 0.000 1.065 116 A CA -0.694 51.454 52.037 0.185 0.000 0.781 116 A CB 1.150 20.270 19.000 0.200 0.000 1.289 116 A HN 0.661 nan 8.150 nan 0.000 0.415 117 A N 3.795 126.624 122.820 0.015 0.000 2.351 117 A HA 0.749 5.069 4.320 0.001 0.000 0.257 117 A C -2.284 175.240 177.584 -0.101 0.000 1.087 117 A CA -1.212 50.754 52.037 -0.117 0.000 0.798 117 A CB -0.450 18.561 19.000 0.018 0.000 1.033 117 A HN 0.549 nan 8.150 nan 0.000 0.488 118 P HA 0.101 nan 4.420 nan 0.000 0.271 118 P C -0.426 176.892 177.300 0.030 0.000 1.233 118 P CA 0.253 63.344 63.100 -0.015 0.000 0.795 118 P CB 0.420 32.044 31.700 -0.127 0.000 0.936 119 S N 0.175 115.921 115.700 0.076 0.000 2.524 119 S HA 0.321 4.792 4.470 0.001 0.000 0.227 119 S C -0.639 173.999 174.600 0.064 0.000 1.304 119 S CA -0.562 57.674 58.200 0.060 0.000 1.185 119 S CB 0.264 63.508 63.200 0.073 0.000 1.104 119 S HN 0.085 nan 8.310 nan 0.000 0.475 120 V N 2.600 122.529 119.914 0.025 0.000 2.481 120 V HA 0.673 4.794 4.120 0.001 0.000 0.286 120 V C 0.277 176.369 176.094 -0.002 0.000 1.042 120 V CA -0.381 61.929 62.300 0.015 0.000 0.928 120 V CB 1.589 33.392 31.823 -0.033 0.000 0.986 120 V HN 0.702 nan 8.190 nan 0.000 0.462 121 T N 5.390 119.950 114.554 0.010 0.000 3.011 121 T HA 0.484 4.835 4.350 0.001 0.000 0.303 121 T C -0.900 173.710 174.700 -0.150 0.000 0.997 121 T CA -0.321 61.717 62.100 -0.104 0.000 1.007 121 T CB 1.488 70.303 68.868 -0.089 0.000 1.017 121 T HN 0.492 nan 8.240 nan 0.000 0.443 122 L N 3.449 124.526 121.223 -0.243 0.000 2.360 122 L HA 0.840 5.181 4.340 0.001 0.000 0.271 122 L C -1.647 174.993 176.870 -0.384 0.000 1.057 122 L CA -0.481 54.298 54.840 -0.102 0.000 0.803 122 L CB 0.511 42.587 42.059 0.029 0.000 1.207 122 L HN 0.581 nan 8.230 nan 0.000 0.445 123 F N 4.598 124.622 119.950 0.124 0.000 2.539 123 F HA 0.565 5.093 4.527 0.000 0.000 0.318 123 F C -2.100 173.713 175.800 0.021 0.000 1.135 123 F CA -1.509 56.533 58.000 0.070 0.000 0.915 123 F CB 1.636 40.664 39.000 0.046 0.000 1.176 123 F HN 0.431 nan 8.300 nan 0.000 0.440 124 P HA 0.265 nan 4.420 nan 0.000 0.279 124 P C -2.783 174.470 177.300 -0.079 0.000 1.282 124 P CA -1.802 61.303 63.100 0.008 0.000 0.788 124 P CB 0.232 32.046 31.700 0.190 0.000 1.139 125 P HA 0.130 nan 4.420 nan 0.000 0.271 125 P C -0.047 177.217 177.300 -0.060 0.000 1.220 125 P CA 0.435 63.393 63.100 -0.236 0.000 0.768 125 P CB 0.095 31.537 31.700 -0.430 0.000 0.848 126 S N 1.338 117.009 115.700 -0.048 0.000 2.568 126 S HA 0.008 4.478 4.470 0.001 0.000 0.282 126 S C 1.644 176.249 174.600 0.009 0.000 1.338 126 S CA 0.075 58.271 58.200 -0.007 0.000 1.045 126 S CB 0.223 63.405 63.200 -0.030 0.000 0.873 126 S HN 0.601 nan 8.310 nan 0.000 0.516 127 S N 2.549 118.268 115.700 0.032 0.000 2.343 127 S HA -0.219 4.251 4.470 0.001 0.000 0.219 127 S C 1.703 176.315 174.600 0.020 0.000 1.033 127 S CA 1.292 59.515 58.200 0.039 0.000 1.014 127 S CB -0.659 62.567 63.200 0.043 0.000 0.915 127 S HN 0.841 nan 8.310 nan 0.000 0.435 128 E N 1.424 121.629 120.200 0.008 0.000 2.058 128 E HA -0.256 4.095 4.350 0.001 0.000 0.194 128 E C 2.256 178.849 176.600 -0.011 0.000 0.997 128 E CA 1.439 57.838 56.400 -0.002 0.000 0.801 128 E CB -0.270 29.425 29.700 -0.007 0.000 0.746 128 E HN 0.758 nan 8.360 nan 0.000 0.450 129 E N 0.024 120.210 120.200 -0.023 0.000 2.208 129 E HA -0.165 4.185 4.350 0.001 0.000 0.193 129 E C 2.106 178.686 176.600 -0.034 0.000 0.988 129 E CA 0.326 56.703 56.400 -0.039 0.000 0.828 129 E CB 0.065 29.728 29.700 -0.061 0.000 0.763 129 E HN 0.259 nan 8.360 nan 0.000 0.478 130 L N 1.400 122.613 121.223 -0.016 0.000 2.027 130 L HA -0.171 4.170 4.340 0.001 0.000 0.206 130 L C 2.518 179.396 176.870 0.013 0.000 1.074 130 L CA 1.760 56.601 54.840 0.002 0.000 0.745 130 L CB -0.756 41.328 42.059 0.041 0.000 0.898 130 L HN 0.138 nan 8.230 nan 0.000 0.433 131 Q N 0.074 119.882 119.800 0.014 0.000 2.234 131 Q HA -0.118 4.222 4.340 0.001 0.000 0.206 131 Q C 1.795 177.798 176.000 0.004 0.000 0.980 131 Q CA 1.559 57.370 55.803 0.014 0.000 0.869 131 Q CB -0.473 28.271 28.738 0.011 0.000 0.912 131 Q HN 0.504 nan 8.270 nan 0.000 0.436 132 A N 0.487 123.303 122.820 -0.007 0.000 2.263 132 A HA -0.048 4.273 4.320 0.001 0.000 0.205 132 A C 0.747 178.323 177.584 -0.013 0.000 1.226 132 A CA 0.796 52.824 52.037 -0.014 0.000 0.810 132 A CB -1.098 17.886 19.000 -0.026 0.000 0.784 132 A HN 0.689 nan 8.150 nan 0.000 0.486 133 N N -0.918 117.780 118.700 -0.003 0.000 2.721 133 N HA -0.158 4.582 4.740 0.001 0.000 0.249 133 N C -1.027 174.476 175.510 -0.012 0.000 1.072 133 N CA 1.365 54.417 53.050 0.003 0.000 0.710 133 N CB -0.970 37.520 38.487 0.005 0.000 0.993 133 N HN 0.412 nan 8.380 nan 0.000 0.547 134 K N -0.345 120.037 120.400 -0.030 0.000 2.731 134 K HA 0.554 4.874 4.320 0.001 0.000 0.257 134 K C -0.761 175.779 176.600 -0.099 0.000 1.032 134 K CA -0.076 56.176 56.287 -0.059 0.000 0.983 134 K CB 1.193 33.656 32.500 -0.061 0.000 1.248 134 K HN 0.264 nan 8.250 nan 0.000 0.484 135 A N 1.611 124.348 122.820 -0.138 0.000 2.286 135 A HA 0.870 5.191 4.320 0.001 0.000 0.286 135 A C -0.306 177.093 177.584 -0.307 0.000 1.097 135 A CA -0.044 51.836 52.037 -0.261 0.000 0.821 135 A CB 0.792 19.559 19.000 -0.388 0.000 1.076 135 A HN 0.531 nan 8.150 nan 0.000 0.490 136 T N 0.306 114.633 114.554 -0.378 0.000 3.128 136 T HA 0.460 4.811 4.350 0.001 0.000 0.363 136 T C -1.430 173.068 174.700 -0.335 0.000 1.610 136 T CA -0.467 61.431 62.100 -0.337 0.000 1.126 136 T CB 0.622 69.353 68.868 -0.229 0.000 1.416 136 T HN 0.552 nan 8.240 nan 0.000 0.480 137 L N 1.567 122.588 121.223 -0.338 0.000 2.323 137 L HA 0.953 5.293 4.340 0.001 0.000 0.265 137 L C -0.566 176.277 176.870 -0.044 0.000 1.012 137 L CA -0.984 53.738 54.840 -0.197 0.000 0.820 137 L CB 1.724 43.647 42.059 -0.228 0.000 1.334 137 L HN 0.437 nan 8.230 nan 0.000 0.427 138 V N -0.008 120.021 119.914 0.192 0.000 2.656 138 V HA 0.402 4.522 4.120 0.001 0.000 0.307 138 V C -1.044 175.365 176.094 0.525 0.000 1.051 138 V CA -0.604 61.893 62.300 0.328 0.000 0.893 138 V CB 2.076 34.022 31.823 0.204 0.000 0.999 138 V HN 0.884 nan 8.190 nan 0.000 0.426 139 c N 6.522 125.457 118.600 0.557 0.000 2.271 139 c HA 0.583 5.153 4.570 0.001 0.000 0.323 139 c C -0.021 174.254 174.090 0.309 0.000 1.245 139 c CA -0.626 55.946 56.329 0.404 0.000 1.548 139 c CB -0.346 42.320 42.510 0.260 0.000 2.214 139 c HN 0.895 nan 8.230 nan 0.000 0.477 140 L N 7.926 129.333 121.223 0.307 0.000 2.261 140 L HA 0.584 4.924 4.340 0.001 0.000 0.289 140 L C -0.732 176.256 176.870 0.196 0.000 1.059 140 L CA -0.137 54.863 54.840 0.268 0.000 0.816 140 L CB 0.271 42.535 42.059 0.342 0.000 1.191 140 L HN 0.628 nan 8.230 nan 0.000 0.431 141 I N 4.954 125.645 120.570 0.202 0.000 2.354 141 I HA 0.491 4.661 4.170 0.001 0.000 0.292 141 I C 0.007 176.339 176.117 0.358 0.000 0.989 141 I CA -0.041 61.384 61.300 0.208 0.000 1.188 141 I CB 1.739 39.812 38.000 0.122 0.000 1.342 141 I HN 0.637 nan 8.210 nan 0.000 0.457 142 S N 2.956 118.860 115.700 0.339 0.000 2.596 142 S HA 0.440 4.911 4.470 0.001 0.000 0.270 142 S C -0.675 174.051 174.600 0.210 0.000 1.155 142 S CA -0.774 57.583 58.200 0.261 0.000 0.827 142 S CB 2.057 65.340 63.200 0.138 0.000 1.130 142 S HN 0.793 nan 8.310 nan 0.000 0.467 143 D N 0.177 120.599 120.400 0.036 0.000 2.947 143 D HA -0.129 4.511 4.640 0.001 0.000 0.224 143 D C -0.408 175.938 176.300 0.077 0.000 1.132 143 D CA 1.346 55.357 54.000 0.019 0.000 0.801 143 D CB -1.819 39.011 40.800 0.049 0.000 1.097 143 D HN 0.604 nan 8.370 nan 0.000 0.431 144 F N -0.402 119.570 119.950 0.036 0.000 2.507 144 F HA 0.749 5.277 4.527 0.001 0.000 0.327 144 F C -0.545 175.393 175.800 0.229 0.000 1.068 144 F CA -1.286 56.679 58.000 -0.059 0.000 0.965 144 F CB 1.367 40.172 39.000 -0.325 0.000 1.192 144 F HN -0.084 nan 8.300 nan 0.000 0.476 145 Y N 1.833 122.320 120.300 0.311 0.000 2.424 145 Y HA 0.476 5.026 4.550 0.001 0.000 0.323 145 Y C -3.169 172.967 175.900 0.393 0.000 1.174 145 Y CA -2.630 55.669 58.100 0.331 0.000 1.060 145 Y CB 1.924 40.515 38.460 0.220 0.000 1.314 145 Y HN 0.458 nan 8.280 nan 0.000 0.439 146 P HA 0.086 nan 4.420 nan 0.000 0.270 146 P C 0.244 177.551 177.300 0.011 0.000 1.216 146 P CA 0.890 63.675 63.100 -0.524 0.000 0.788 146 P CB 0.659 32.104 31.700 -0.425 0.000 0.883 147 G N 0.435 108.999 108.800 -0.394 0.000 3.471 147 G HA2 0.391 4.352 3.960 0.001 0.000 0.254 147 G HA3 0.391 4.352 3.960 0.001 0.000 0.254 147 G C -0.124 174.728 174.900 -0.079 0.000 1.199 147 G CA 0.149 44.808 45.100 -0.735 0.000 1.683 147 G HN 0.632 nan 8.290 nan 0.000 0.625 148 A N 0.061 122.957 122.820 0.126 0.000 2.353 148 A HA 0.778 5.098 4.320 0.001 0.000 0.299 148 A C -0.580 176.986 177.584 -0.030 0.000 1.089 148 A CA -0.524 51.531 52.037 0.030 0.000 0.736 148 A CB 1.764 20.721 19.000 -0.072 0.000 1.195 148 A HN 1.195 nan 8.150 nan 0.000 0.447 149 V N -0.357 119.497 119.914 -0.100 0.000 3.147 149 V HA 0.961 5.081 4.120 0.001 0.000 0.306 149 V C -0.398 175.623 176.094 -0.122 0.000 1.209 149 V CA -0.152 62.034 62.300 -0.190 0.000 1.023 149 V CB 1.551 33.102 31.823 -0.453 0.000 1.059 149 V HN 1.444 nan 8.190 nan 0.000 0.435 150 T N -0.133 114.352 114.554 -0.116 0.000 2.841 150 T HA 0.828 5.179 4.350 0.001 0.000 0.283 150 T C -0.808 173.831 174.700 -0.101 0.000 1.000 150 T CA -0.681 61.371 62.100 -0.080 0.000 0.977 150 T CB 1.504 70.332 68.868 -0.066 0.000 0.979 150 T HN 1.138 nan 8.240 nan 0.000 0.446 151 V N 2.231 122.097 119.914 -0.080 0.000 2.487 151 V HA 0.841 4.962 4.120 0.001 0.000 0.298 151 V C 0.140 176.163 176.094 -0.119 0.000 1.028 151 V CA -0.820 61.401 62.300 -0.132 0.000 0.860 151 V CB 1.206 32.974 31.823 -0.091 0.000 0.991 151 V HN 1.341 nan 8.190 nan 0.000 0.427 152 A N 4.081 126.765 122.820 -0.227 0.000 2.401 152 A HA 0.903 5.223 4.320 0.001 0.000 0.310 152 A C -1.686 175.705 177.584 -0.322 0.000 1.075 152 A CA -0.564 51.391 52.037 -0.138 0.000 0.746 152 A CB 1.150 20.106 19.000 -0.073 0.000 1.277 152 A HN 0.767 nan 8.150 nan 0.000 0.425 153 W N 0.766 122.074 121.300 0.013 0.000 2.639 153 W HA 0.729 5.390 4.660 0.001 0.000 0.347 153 W C 0.100 176.635 176.519 0.027 0.000 1.067 153 W CA -0.292 57.077 57.345 0.040 0.000 1.218 153 W CB 2.025 31.525 29.460 0.066 0.000 1.393 153 W HN 0.577 nan 8.180 nan 0.000 0.557 154 K N 1.267 121.816 120.400 0.249 0.000 2.498 154 K HA 0.744 5.064 4.320 0.001 0.000 0.254 154 K C -1.364 175.236 176.600 -0.001 0.000 0.933 154 K CA -0.730 55.615 56.287 0.097 0.000 0.806 154 K CB 2.023 34.543 32.500 0.033 0.000 1.301 154 K HN 0.393 nan 8.250 nan 0.000 0.432 155 A N 3.303 126.006 122.820 -0.194 0.000 2.536 155 A HA 0.444 4.764 4.320 0.001 0.000 0.329 155 A C -0.889 176.571 177.584 -0.208 0.000 1.321 155 A CA -0.275 51.438 52.037 -0.539 0.000 0.804 155 A CB -0.053 18.300 19.000 -1.079 0.000 1.126 155 A HN 0.824 nan 8.150 nan 0.000 0.480 156 D N 1.369 121.712 120.400 -0.094 0.000 2.746 156 D HA -0.150 4.490 4.640 0.001 0.000 0.236 156 D C 0.156 176.448 176.300 -0.013 0.000 1.129 156 D CA 1.730 55.718 54.000 -0.019 0.000 0.691 156 D CB -1.618 39.187 40.800 0.009 0.000 1.077 156 D HN 0.957 nan 8.370 nan 0.000 0.432 157 S N -1.547 114.144 115.700 -0.015 0.000 3.886 157 S HA -0.151 4.319 4.470 0.001 0.000 0.398 157 S C -0.089 174.507 174.600 -0.007 0.000 0.931 157 S CA 0.914 59.109 58.200 -0.008 0.000 1.217 157 S CB -0.803 62.394 63.200 -0.004 0.000 0.874 157 S HN 0.471 nan 8.310 nan 0.000 0.521 158 S N 1.558 117.249 115.700 -0.015 0.000 2.541 158 S HA 0.601 5.071 4.470 0.001 0.000 0.271 158 S C -2.835 171.764 174.600 -0.001 0.000 1.133 158 S CA -1.318 56.877 58.200 -0.007 0.000 0.876 158 S CB 2.396 65.592 63.200 -0.007 0.000 1.105 158 S HN 0.179 nan 8.310 nan 0.000 0.470 159 P HA 0.086 nan 4.420 nan 0.000 0.268 159 P C -0.525 176.798 177.300 0.038 0.000 1.282 159 P CA -0.042 63.075 63.100 0.028 0.000 0.880 159 P CB -0.042 31.672 31.700 0.024 0.000 0.971 160 V N 5.997 125.953 119.914 0.070 0.000 2.400 160 V HA -0.066 4.054 4.120 0.001 0.000 0.263 160 V C 1.641 177.782 176.094 0.080 0.000 1.026 160 V CA 0.480 62.839 62.300 0.098 0.000 1.077 160 V CB -0.703 31.248 31.823 0.213 0.000 1.054 160 V HN 0.498 nan 8.190 nan 0.000 0.477 161 K N 3.808 124.237 120.400 0.049 0.000 2.353 161 K HA 0.329 4.650 4.320 0.001 0.000 0.191 161 K C 1.159 177.774 176.600 0.024 0.000 1.102 161 K CA 0.472 56.780 56.287 0.035 0.000 1.131 161 K CB -0.093 32.423 32.500 0.026 0.000 1.566 161 K HN 0.679 nan 8.250 nan 0.000 0.490 162 A N -0.025 122.802 122.820 0.012 0.000 2.261 162 A HA 0.388 4.709 4.320 0.001 0.000 0.275 162 A C 0.770 178.341 177.584 -0.022 0.000 1.246 162 A CA 0.347 52.383 52.037 -0.002 0.000 0.810 162 A CB -1.074 17.926 19.000 -0.001 0.000 1.168 162 A HN 0.766 nan 8.150 nan 0.000 0.506 163 G N -2.422 106.357 108.800 -0.035 0.000 2.314 163 G HA2 0.064 4.024 3.960 0.001 0.000 0.292 163 G HA3 0.064 4.024 3.960 0.001 0.000 0.292 163 G C -0.256 174.571 174.900 -0.122 0.000 1.059 163 G CA 0.245 45.308 45.100 -0.060 0.000 0.982 163 G HN 1.608 nan 8.290 nan 0.000 0.505 164 V N 0.329 120.164 119.914 -0.131 0.000 2.488 164 V HA 0.522 4.642 4.120 0.001 0.000 0.293 164 V C -0.504 175.451 176.094 -0.230 0.000 1.027 164 V CA -1.147 61.033 62.300 -0.200 0.000 0.862 164 V CB 1.783 33.567 31.823 -0.066 0.000 1.008 164 V HN 0.362 nan 8.190 nan 0.000 0.428 165 E N 2.234 122.139 120.200 -0.491 0.000 2.207 165 E HA 0.759 5.109 4.350 0.001 0.000 0.270 165 E C -0.709 175.592 176.600 -0.498 0.000 0.927 165 E CA -0.563 55.500 56.400 -0.561 0.000 0.799 165 E CB 2.606 31.780 29.700 -0.876 0.000 1.172 165 E HN 0.588 nan 8.360 nan 0.000 0.404 166 T N 0.848 115.278 114.554 -0.206 0.000 2.952 166 T HA 0.328 4.679 4.350 0.001 0.000 0.305 166 T C -0.128 174.588 174.700 0.027 0.000 1.064 166 T CA -0.826 61.248 62.100 -0.043 0.000 1.008 166 T CB 1.596 70.483 68.868 0.032 0.000 1.078 166 T HN 0.547 nan 8.240 nan 0.000 0.459 167 T N 0.542 115.153 114.554 0.096 0.000 2.882 167 T HA 0.444 4.795 4.350 0.001 0.000 0.287 167 T C 0.352 175.129 174.700 0.129 0.000 1.014 167 T CA -0.480 61.693 62.100 0.122 0.000 1.049 167 T CB 0.562 69.522 68.868 0.154 0.000 1.001 167 T HN 0.415 nan 8.240 nan 0.000 0.525 168 T N 4.191 118.819 114.554 0.125 0.000 2.907 168 T HA 0.331 4.681 4.350 0.001 0.000 0.298 168 T C -2.302 172.516 174.700 0.197 0.000 1.017 168 T CA -0.630 61.554 62.100 0.140 0.000 1.118 168 T CB 0.420 69.358 68.868 0.116 0.000 0.948 168 T HN 0.521 nan 8.240 nan 0.000 0.531 169 P HA 0.084 nan 4.420 nan 0.000 0.259 169 P C -0.545 176.987 177.300 0.387 0.000 1.211 169 P CA -0.078 63.255 63.100 0.389 0.000 0.810 169 P CB -0.022 31.952 31.700 0.457 0.000 0.815 170 S N 3.256 119.093 115.700 0.229 0.000 2.410 170 S HA 0.293 4.763 4.470 0.001 0.000 0.304 170 S C 0.173 174.706 174.600 -0.112 0.000 1.095 170 S CA -1.003 57.256 58.200 0.098 0.000 1.089 170 S CB 0.570 63.801 63.200 0.051 0.000 0.968 170 S HN 0.244 nan 8.310 nan 0.000 0.480 171 K N 2.238 122.399 120.400 -0.398 0.000 2.580 171 K HA -0.024 4.296 4.320 0.001 0.000 0.278 171 K C -0.012 176.344 176.600 -0.407 0.000 0.960 171 K CA 0.652 56.415 56.287 -0.873 0.000 0.988 171 K CB 0.288 32.311 32.500 -0.796 0.000 0.887 171 K HN 0.675 nan 8.250 nan 0.000 0.509 172 Q N 0.363 119.940 119.800 -0.370 0.000 2.552 172 Q HA 0.108 4.448 4.340 0.001 0.000 0.289 172 Q C 1.141 177.040 176.000 -0.169 0.000 1.097 172 Q CA -0.050 55.628 55.803 -0.209 0.000 0.812 172 Q CB 1.529 30.170 28.738 -0.162 0.000 1.460 172 Q HN 0.868 nan 8.270 nan 0.000 0.452 173 S N 1.070 116.702 115.700 -0.114 0.000 2.393 173 S HA -0.270 4.200 4.470 0.001 0.000 0.234 173 S C 1.067 175.610 174.600 -0.094 0.000 1.064 173 S CA 2.247 60.393 58.200 -0.089 0.000 1.088 173 S CB -0.521 62.641 63.200 -0.063 0.000 0.939 173 S HN 0.784 nan 8.310 nan 0.000 0.448 174 N N 2.018 120.660 118.700 -0.097 0.000 2.571 174 N HA -0.102 4.639 4.740 0.001 0.000 0.189 174 N C -0.316 175.121 175.510 -0.122 0.000 1.154 174 N CA 0.825 53.821 53.050 -0.091 0.000 0.907 174 N CB -1.013 37.430 38.487 -0.073 0.000 0.977 174 N HN 0.446 nan 8.380 nan 0.000 0.449 175 N N 0.132 118.733 118.700 -0.164 0.000 2.780 175 N HA -0.132 4.608 4.740 0.001 0.000 0.247 175 N C -1.324 174.044 175.510 -0.236 0.000 1.076 175 N CA 0.735 53.656 53.050 -0.215 0.000 0.688 175 N CB -1.239 37.145 38.487 -0.172 0.000 0.957 175 N HN 0.605 nan 8.380 nan 0.000 0.551 176 K N 0.279 120.525 120.400 -0.257 0.000 2.525 176 K HA 0.309 4.629 4.320 0.001 0.000 0.254 176 K C -0.628 175.768 176.600 -0.340 0.000 0.934 176 K CA -0.548 55.636 56.287 -0.170 0.000 0.802 176 K CB 1.525 33.969 32.500 -0.093 0.000 1.295 176 K HN 0.003 nan 8.250 nan 0.000 0.433 177 Y N 0.724 120.757 120.300 -0.445 0.000 2.379 177 Y HA 0.368 4.918 4.550 0.001 0.000 0.337 177 Y C 0.626 175.954 175.900 -0.953 0.000 1.238 177 Y CA -0.202 57.498 58.100 -0.667 0.000 1.405 177 Y CB 0.961 39.007 38.460 -0.691 0.000 1.310 177 Y HN 0.576 nan 8.280 nan 0.000 0.569 178 A N 1.118 123.760 122.820 -0.296 0.000 2.475 178 A HA 0.945 5.266 4.320 0.001 0.000 0.301 178 A C -1.270 176.454 177.584 0.232 0.000 1.059 178 A CA -0.144 51.889 52.037 -0.007 0.000 0.710 178 A CB 1.413 20.415 19.000 0.003 0.000 1.288 178 A HN 0.963 nan 8.150 nan 0.000 0.408 179 A N 0.382 123.429 122.820 0.379 0.000 2.602 179 A HA 0.952 5.273 4.320 0.001 0.000 0.290 179 A C -0.429 177.307 177.584 0.254 0.000 1.114 179 A CA 0.131 52.357 52.037 0.315 0.000 0.683 179 A CB 1.103 20.334 19.000 0.385 0.000 1.281 179 A HN 2.445 nan 8.150 nan 0.000 0.416 180 S N -0.344 115.489 115.700 0.222 0.000 2.546 180 S HA 0.834 5.304 4.470 0.001 0.000 0.274 180 S C -0.718 174.033 174.600 0.250 0.000 1.121 180 S CA -0.039 58.302 58.200 0.236 0.000 0.887 180 S CB 1.650 64.985 63.200 0.225 0.000 1.094 180 S HN 1.908 nan 8.310 nan 0.000 0.474 181 S N 1.253 117.143 115.700 0.316 0.000 2.548 181 S HA 0.848 5.319 4.470 0.001 0.000 0.286 181 S C -1.718 173.124 174.600 0.403 0.000 1.098 181 S CA -0.690 57.705 58.200 0.325 0.000 0.930 181 S CB 0.924 64.410 63.200 0.476 0.000 1.070 181 S HN 1.171 nan 8.310 nan 0.000 0.480 182 Y N 1.955 122.299 120.300 0.072 0.000 2.504 182 Y HA 0.789 5.340 4.550 0.001 0.000 0.344 182 Y C -1.511 174.124 175.900 -0.442 0.000 1.023 182 Y CA -1.458 56.526 58.100 -0.193 0.000 1.020 182 Y CB 0.834 39.226 38.460 -0.114 0.000 1.282 182 Y HN 0.496 nan 8.280 nan 0.000 0.454 183 L N 2.953 123.836 121.223 -0.567 0.000 2.280 183 L HA 0.530 4.871 4.340 0.001 0.000 0.287 183 L C 0.106 176.808 176.870 -0.280 0.000 1.023 183 L CA -0.011 54.471 54.840 -0.597 0.000 0.819 183 L CB 1.541 43.036 42.059 -0.940 0.000 1.212 183 L HN 0.837 nan 8.230 nan 0.000 0.420 184 S N 5.178 120.795 115.700 -0.138 0.000 3.237 184 S HA 0.044 4.514 4.470 0.001 0.000 0.255 184 S C 0.442 174.964 174.600 -0.130 0.000 1.127 184 S CA -0.321 57.833 58.200 -0.077 0.000 1.254 184 S CB -1.256 61.932 63.200 -0.019 0.000 1.022 184 S HN 0.504 nan 8.310 nan 0.000 0.477 185 L N 3.038 124.132 121.223 -0.216 0.000 2.516 185 L HA 0.110 4.451 4.340 0.001 0.000 0.288 185 L C 0.863 177.634 176.870 -0.164 0.000 1.246 185 L CA 0.825 55.528 54.840 -0.228 0.000 0.844 185 L CB 0.267 42.073 42.059 -0.422 0.000 1.106 185 L HN 0.359 nan 8.230 nan 0.000 0.509 186 T N 0.794 115.288 114.554 -0.099 0.000 2.950 186 T HA 0.580 4.931 4.350 0.001 0.000 0.288 186 T C -2.099 172.601 174.700 0.000 0.000 1.035 186 T CA -1.657 60.416 62.100 -0.045 0.000 1.028 186 T CB 1.588 70.452 68.868 -0.007 0.000 1.109 186 T HN 0.453 nan 8.240 nan 0.000 0.514 187 P HA -0.194 nan 4.420 nan 0.000 0.210 187 P C 1.881 179.269 177.300 0.147 0.000 1.185 187 P CA 1.477 64.635 63.100 0.097 0.000 0.924 187 P CB -0.028 31.712 31.700 0.067 0.000 0.786 188 E N 0.703 120.968 120.200 0.107 0.000 2.169 188 E HA -0.315 4.035 4.350 0.001 0.000 0.202 188 E C 1.738 178.442 176.600 0.173 0.000 1.016 188 E CA 1.817 58.287 56.400 0.116 0.000 0.817 188 E CB -1.232 28.521 29.700 0.089 0.000 0.736 188 E HN 0.426 nan 8.360 nan 0.000 0.462 189 Q N -0.102 119.809 119.800 0.185 0.000 2.046 189 Q HA -0.083 4.257 4.340 0.001 0.000 0.200 189 Q C 2.140 178.369 176.000 0.382 0.000 0.975 189 Q CA 1.433 57.390 55.803 0.256 0.000 0.836 189 Q CB -0.459 28.367 28.738 0.147 0.000 0.896 189 Q HN 0.484 nan 8.270 nan 0.000 0.428 190 W N 2.174 123.478 121.300 0.007 0.000 2.292 190 W HA -0.269 4.391 4.660 0.000 0.000 0.330 190 W C 0.429 177.013 176.519 0.108 0.000 1.264 190 W CA 1.067 58.390 57.345 -0.036 0.000 1.235 190 W CB 0.139 29.548 29.460 -0.086 0.000 1.164 190 W HN -0.025 nan 8.180 nan 0.000 0.461 191 K N 0.563 121.002 120.400 0.065 0.000 3.165 191 K HA 0.009 4.330 4.320 0.001 0.000 0.270 191 K C 0.612 177.230 176.600 0.029 0.000 1.111 191 K CA 0.355 56.582 56.287 -0.100 0.000 1.216 191 K CB 0.170 32.630 32.500 -0.067 0.000 1.229 191 K HN -0.068 nan 8.250 nan 0.000 0.435 192 S N -0.710 115.088 115.700 0.163 0.000 2.744 192 S HA 0.126 4.596 4.470 0.001 0.000 0.265 192 S C -0.819 173.843 174.600 0.103 0.000 1.065 192 S CA -0.465 57.843 58.200 0.179 0.000 1.191 192 S CB 0.125 63.510 63.200 0.308 0.000 1.150 192 S HN 0.431 nan 8.310 nan 0.000 0.646 193 H N 0.788 119.931 119.070 0.122 0.000 2.840 193 H HA 0.494 5.051 4.556 0.001 0.000 0.340 193 H C 0.671 176.037 175.328 0.064 0.000 1.004 193 H CA -0.685 55.430 56.048 0.112 0.000 1.288 193 H CB 1.069 30.932 29.762 0.168 0.000 1.607 193 H HN -0.022 nan 8.280 nan 0.000 0.522 194 R N 1.459 121.995 120.500 0.059 0.000 2.246 194 R HA -0.192 4.149 4.340 0.001 0.000 0.266 194 R C 0.003 176.329 176.300 0.045 0.000 1.163 194 R CA 1.894 58.003 56.100 0.015 0.000 0.992 194 R CB -0.136 30.165 30.300 0.003 0.000 0.895 194 R HN 0.650 nan 8.270 nan 0.000 0.465 195 S N -3.275 112.519 115.700 0.158 0.000 2.680 195 S HA 0.285 4.756 4.470 0.001 0.000 0.284 195 S C -1.365 173.463 174.600 0.380 0.000 1.055 195 S CA -1.197 57.168 58.200 0.275 0.000 0.849 195 S CB 0.464 63.764 63.200 0.166 0.000 1.068 195 S HN 0.170 nan 8.310 nan 0.000 0.453 196 Y N 0.605 121.112 120.300 0.346 0.000 2.567 196 Y HA 0.824 5.375 4.550 0.001 0.000 0.333 196 Y C 0.783 176.852 175.900 0.282 0.000 1.106 196 Y CA -0.550 57.746 58.100 0.327 0.000 1.157 196 Y CB 2.314 41.004 38.460 0.384 0.000 1.277 196 Y HN 0.895 nan 8.280 nan 0.000 0.490 197 S N 0.299 116.234 115.700 0.391 0.000 2.556 197 S HA 0.440 4.911 4.470 0.001 0.000 0.271 197 S C -1.810 172.816 174.600 0.045 0.000 1.135 197 S CA -0.654 57.671 58.200 0.208 0.000 0.858 197 S CB 1.147 64.399 63.200 0.086 0.000 1.114 197 S HN 0.789 nan 8.310 nan 0.000 0.468 198 c N 3.903 122.344 118.600 -0.265 0.000 2.303 198 c HA 0.708 5.279 4.570 0.001 0.000 0.326 198 c C -0.680 173.106 174.090 -0.507 0.000 1.285 198 c CA -0.204 55.603 56.329 -0.871 0.000 1.675 198 c CB -0.200 41.617 42.510 -1.154 0.000 2.289 198 c HN 0.891 nan 8.230 nan 0.000 0.512 199 Q N 4.328 123.825 119.800 -0.504 0.000 2.348 199 Q HA 0.589 4.930 4.340 0.001 0.000 0.265 199 Q C -0.988 174.847 176.000 -0.274 0.000 0.998 199 Q CA -0.417 55.212 55.803 -0.290 0.000 0.831 199 Q CB 2.164 30.786 28.738 -0.194 0.000 1.251 199 Q HN 0.653 nan 8.270 nan 0.000 0.456 200 V N 2.748 122.536 119.914 -0.209 0.000 2.384 200 V HA 0.404 4.524 4.120 0.001 0.000 0.287 200 V C -0.338 175.679 176.094 -0.128 0.000 1.020 200 V CA -0.439 61.753 62.300 -0.179 0.000 0.850 200 V CB 1.901 33.619 31.823 -0.175 0.000 0.987 200 V HN 0.761 nan 8.190 nan 0.000 0.436 201 T N 4.152 118.635 114.554 -0.118 0.000 2.770 201 T HA 0.461 4.812 4.350 0.001 0.000 0.283 201 T C -0.800 173.861 174.700 -0.065 0.000 0.988 201 T CA -0.312 61.739 62.100 -0.082 0.000 0.957 201 T CB 0.542 69.361 68.868 -0.082 0.000 0.930 201 T HN 0.799 nan 8.240 nan 0.000 0.443 202 H N 2.577 121.562 119.070 -0.143 0.000 2.970 202 H HA 0.343 4.899 4.556 0.001 0.000 0.315 202 H C -0.183 175.090 175.328 -0.090 0.000 0.992 202 H CA -0.368 55.592 56.048 -0.147 0.000 1.363 202 H CB 0.384 30.044 29.762 -0.170 0.000 1.532 202 H HN 0.544 nan 8.280 nan 0.000 0.514 203 E N 3.959 123.895 120.200 -0.440 0.000 2.513 203 E HA -0.216 4.134 4.350 0.001 0.000 0.257 203 E C 1.069 177.577 176.600 -0.153 0.000 1.098 203 E CA 1.294 57.497 56.400 -0.329 0.000 0.752 203 E CB -1.782 27.682 29.700 -0.393 0.000 1.324 203 E HN 1.223 nan 8.360 nan 0.000 0.403 204 G N -1.180 107.551 108.800 -0.115 0.000 2.268 204 G HA2 -0.329 3.631 3.960 0.001 0.000 0.240 204 G HA3 -0.329 3.631 3.960 0.001 0.000 0.240 204 G C 0.343 175.215 174.900 -0.047 0.000 1.010 204 G CA 0.273 45.331 45.100 -0.070 0.000 0.618 204 G HN 0.432 nan 8.290 nan 0.000 0.516 205 S N 1.811 117.492 115.700 -0.032 0.000 2.452 205 S HA 0.618 5.088 4.470 0.001 0.000 0.284 205 S C 0.175 174.765 174.600 -0.016 0.000 1.171 205 S CA 0.160 58.354 58.200 -0.010 0.000 1.064 205 S CB 1.615 64.827 63.200 0.020 0.000 0.967 205 S HN 0.465 nan 8.310 nan 0.000 0.484 206 T N 3.023 117.559 114.554 -0.029 0.000 2.895 206 T HA 0.672 5.023 4.350 0.001 0.000 0.283 206 T C -0.088 174.585 174.700 -0.046 0.000 1.014 206 T CA -0.660 61.412 62.100 -0.046 0.000 1.037 206 T CB 1.334 70.169 68.868 -0.054 0.000 1.006 206 T HN 0.565 nan 8.240 nan 0.000 0.468 207 V N 0.176 120.052 119.914 -0.064 0.000 3.007 207 V HA 0.843 4.963 4.120 0.001 0.000 0.311 207 V C -1.293 174.747 176.094 -0.091 0.000 1.120 207 V CA -1.032 61.230 62.300 -0.063 0.000 0.980 207 V CB 2.264 34.055 31.823 -0.054 0.000 1.033 207 V HN 0.917 nan 8.190 nan 0.000 0.429 208 E N 2.016 122.169 120.200 -0.079 0.000 2.369 208 E HA 0.732 5.082 4.350 0.001 0.000 0.270 208 E C -1.526 175.030 176.600 -0.074 0.000 0.909 208 E CA -1.207 55.134 56.400 -0.098 0.000 0.775 208 E CB 2.533 32.187 29.700 -0.077 0.000 1.270 208 E HN 0.575 nan 8.360 nan 0.000 0.445 209 K N 1.063 121.415 120.400 -0.080 0.000 2.468 209 K HA 0.516 4.837 4.320 0.001 0.000 0.252 209 K C -1.099 175.504 176.600 0.006 0.000 0.932 209 K CA -0.596 55.666 56.287 -0.042 0.000 0.794 209 K CB 2.322 34.787 32.500 -0.059 0.000 1.241 209 K HN 0.527 nan 8.250 nan 0.000 0.428 210 T N 0.372 114.952 114.554 0.043 0.000 2.932 210 T HA 0.703 5.053 4.350 0.001 0.000 0.289 210 T C -0.656 174.131 174.700 0.144 0.000 1.039 210 T CA -0.673 61.493 62.100 0.111 0.000 1.024 210 T CB 1.906 70.831 68.868 0.095 0.000 1.090 210 T HN 0.184 nan 8.240 nan 0.000 0.496 211 V N 0.784 120.844 119.914 0.243 0.000 2.932 211 V HA 0.799 4.920 4.120 0.001 0.000 0.307 211 V C -0.659 175.662 176.094 0.378 0.000 1.147 211 V CA -0.972 61.507 62.300 0.297 0.000 0.951 211 V CB 1.978 34.009 31.823 0.347 0.000 1.031 211 V HN 1.151 nan 8.190 nan 0.000 0.426 212 A N 4.472 127.439 122.820 0.245 0.000 2.356 212 A HA 0.910 5.231 4.320 0.001 0.000 0.323 212 A C -2.526 174.971 177.584 -0.144 0.000 1.119 212 A CA -1.862 50.194 52.037 0.031 0.000 0.790 212 A CB 1.628 20.626 19.000 -0.004 0.000 1.273 212 A HN 0.660 nan 8.150 nan 0.000 0.452 213 P HA 0.041 nan 4.420 nan 0.000 0.279 213 P C 0.101 177.225 177.300 -0.294 0.000 1.451 213 P CA 0.743 63.294 63.100 -0.916 0.000 0.783 213 P CB -0.419 30.466 31.700 -1.358 0.000 1.490 214 T N -3.411 111.076 114.554 -0.111 0.000 3.579 214 T HA 0.218 4.568 4.350 0.001 0.000 0.328 214 T C 0.963 175.682 174.700 0.031 0.000 1.481 214 T CA -0.526 61.552 62.100 -0.037 0.000 1.144 214 T CB 0.414 69.268 68.868 -0.024 0.000 1.205 214 T HN 0.153 nan 8.240 nan 0.000 0.812 215 E N 1.106 121.336 120.200 0.050 0.000 2.005 215 E HA -0.090 4.261 4.350 0.001 0.000 0.191 215 E C 1.341 177.972 176.600 0.052 0.000 0.987 215 E CA 0.880 57.329 56.400 0.081 0.000 0.814 215 E CB -0.108 29.654 29.700 0.103 0.000 0.772 215 E HN 0.727 nan 8.360 nan 0.000 0.453 216 C N 1.166 120.487 119.300 0.036 0.000 2.468 216 C HA 0.178 4.639 4.460 0.001 0.000 0.277 216 C C 1.573 176.573 174.990 0.017 0.000 1.400 216 C CA -0.266 58.768 59.018 0.026 0.000 1.770 216 C CB -0.588 27.164 27.740 0.021 0.000 1.905 216 C HN 0.306 nan 8.230 nan 0.000 0.519 217 S N 0.000 115.706 115.700 0.010 0.000 2.498 217 S HA 0.000 4.470 4.470 0.001 0.000 0.327 217 S CA 0.000 58.201 58.200 0.002 0.000 1.107 217 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517