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 1vba_1_1 DATA FIRST_RESID 24 DATA SEQUENCE QDSLPDTKAS GPAHSKEVPA LTAVETGATN PLAPSDTVQT RHVVQRRSRS DATA SEQUENCE ESTIESFFAR GACVAIIEVD NEQPTTRAQK LFAMWRITYK DTVQLRRKLE DATA SEQUENCE FFTYSRFDME FTFVVTANFT NANNGHALNQ VYQIMYIPPG APTPKSWDDY DATA SEQUENCE TWQTSSNPSI FYTYGAAPAR ISVPYVGLAN AYSHFYDGFA KVPLKTDAND DATA SEQUENCE QIGDSLYSAM TVDDFGVLAV RVVNDHNPTK VTSKVRIYMK PKHVRVWCPR DATA SEQUENCE PPRAVPYYGP GVDYRNNLDP LSEKGLTTY 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 24 Q HA 0.000 nan 4.340 nan 0.000 0.214 24 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 24 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 24 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 25 D N -1.142 119.257 120.400 -0.003 0.000 2.562 25 D HA 0.073 4.714 4.640 0.000 0.000 0.246 25 D C -0.276 176.021 176.300 -0.005 0.000 1.347 25 D CA -0.075 53.922 54.000 -0.005 0.000 0.800 25 D CB 0.118 40.914 40.800 -0.006 0.000 1.111 25 D HN 0.391 nan 8.370 nan 0.000 0.508 26 S N 0.170 115.868 115.700 -0.004 0.000 2.585 26 S HA 0.412 4.882 4.470 0.000 0.000 0.273 26 S C 0.555 175.153 174.600 -0.003 0.000 1.339 26 S CA -0.750 57.447 58.200 -0.005 0.000 1.028 26 S CB 1.071 64.268 63.200 -0.004 0.000 0.906 26 S HN 0.225 nan 8.310 nan 0.000 0.528 27 L N 1.906 123.126 121.223 -0.005 0.000 2.464 27 L HA 0.341 4.681 4.340 0.000 0.000 0.264 27 L C -1.875 174.997 176.870 0.003 0.000 1.199 27 L CA -2.074 52.765 54.840 -0.003 0.000 0.818 27 L CB -0.201 41.855 42.059 -0.006 0.000 1.102 27 L HN 0.518 nan 8.230 nan 0.000 0.473 28 P HA 0.006 nan 4.420 nan 0.000 0.266 28 P C -1.175 176.139 177.300 0.023 0.000 1.195 28 P CA -0.173 62.937 63.100 0.016 0.000 0.768 28 P CB 0.285 31.994 31.700 0.015 0.000 0.838 29 D N 0.879 121.303 120.400 0.041 0.000 2.372 29 D HA 0.102 4.742 4.640 0.000 0.000 0.243 29 D C 0.251 176.597 176.300 0.076 0.000 1.121 29 D CA 0.433 54.470 54.000 0.062 0.000 0.898 29 D CB 0.000 40.883 40.800 0.137 0.000 1.202 29 D HN 0.190 nan 8.370 nan 0.000 0.428 30 T N 3.132 117.728 114.554 0.069 0.000 2.814 30 T HA 0.126 4.476 4.350 0.000 0.000 0.297 30 T C 0.499 175.302 174.700 0.171 0.000 0.956 30 T CA -0.545 61.603 62.100 0.080 0.000 1.123 30 T CB 0.539 69.431 68.868 0.041 0.000 0.902 30 T HN -0.033 nan 8.240 nan 0.000 0.528 31 K N 2.238 122.702 120.400 0.107 0.000 2.218 31 K HA 0.521 4.841 4.320 0.000 0.000 0.276 31 K C 0.214 176.855 176.600 0.069 0.000 1.022 31 K CA -0.660 55.675 56.287 0.080 0.000 0.946 31 K CB 0.881 33.392 32.500 0.018 0.000 1.000 31 K HN 0.703 nan 8.250 nan 0.000 0.468 32 A N 1.648 124.499 122.820 0.052 0.000 2.492 32 A HA 0.235 4.555 4.320 0.000 0.000 0.254 32 A C 0.180 177.775 177.584 0.018 0.000 1.091 32 A CA 0.173 52.236 52.037 0.044 0.000 0.768 32 A CB 0.025 19.045 19.000 0.033 0.000 1.028 32 A HN 0.509 nan 8.150 nan 0.000 0.498 33 S N 1.828 117.541 115.700 0.021 0.000 2.571 33 S HA 0.725 5.195 4.470 0.000 0.000 0.284 33 S C 0.237 174.845 174.600 0.014 0.000 1.128 33 S CA 0.082 58.290 58.200 0.014 0.000 0.970 33 S CB 1.166 64.374 63.200 0.015 0.000 1.039 33 S HN 1.393 nan 8.310 nan 0.000 0.485 34 G N 2.929 111.736 108.800 0.012 0.000 2.828 34 G HA2 0.717 4.677 3.960 0.000 0.000 0.244 34 G HA3 0.717 4.677 3.960 0.000 0.000 0.244 34 G C -2.812 172.097 174.900 0.016 0.000 1.365 34 G CA -1.517 43.591 45.100 0.013 0.000 1.041 34 G HN 0.601 nan 8.290 nan 0.000 0.560 35 P HA 0.423 nan 4.420 nan 0.000 0.268 35 P C -0.658 176.662 177.300 0.033 0.000 1.208 35 P CA 0.016 63.131 63.100 0.026 0.000 0.777 35 P CB 1.127 32.844 31.700 0.028 0.000 0.875 36 A N 1.449 124.294 122.820 0.042 0.000 2.414 36 A HA 0.570 4.890 4.320 0.000 0.000 0.306 36 A C -1.300 176.342 177.584 0.095 0.000 1.054 36 A CA -0.434 51.635 52.037 0.054 0.000 0.724 36 A CB 0.966 19.984 19.000 0.030 0.000 1.267 36 A HN 0.736 nan 8.150 nan 0.000 0.418 37 H N 0.856 119.926 119.070 0.001 0.000 2.651 37 H HA 0.550 5.106 4.556 0.000 0.000 0.252 37 H C -0.437 174.891 175.328 0.001 0.000 1.365 37 H CA 0.560 56.609 56.048 0.001 0.000 1.539 37 H CB 0.562 30.325 29.762 0.001 0.000 1.621 37 H HN 0.931 nan 8.280 nan 0.000 0.526 38 S N 1.858 117.589 115.700 0.051 0.000 2.671 38 S HA 0.299 4.769 4.470 0.000 0.000 0.277 38 S C 0.354 174.962 174.600 0.013 0.000 1.165 38 S CA -1.106 57.129 58.200 0.058 0.000 0.822 38 S CB 1.942 65.170 63.200 0.047 0.000 1.150 38 S HN 0.496 nan 8.310 nan 0.000 0.479 39 K N 0.296 120.710 120.400 0.022 0.000 2.504 39 K HA 0.086 4.406 4.320 0.000 0.000 0.195 39 K C -0.180 176.422 176.600 0.003 0.000 1.036 39 K CA 0.670 56.962 56.287 0.009 0.000 0.984 39 K CB -0.091 32.417 32.500 0.015 0.000 0.788 39 K HN 0.584 nan 8.250 nan 0.000 0.488 40 E N 1.275 121.478 120.200 0.005 0.000 2.152 40 E HA 0.103 4.453 4.350 0.000 0.000 0.285 40 E C -0.870 175.728 176.600 -0.002 0.000 1.043 40 E CA -0.250 56.152 56.400 0.003 0.000 0.839 40 E CB 1.555 31.259 29.700 0.006 0.000 1.069 40 E HN -0.165 nan 8.360 nan 0.000 0.399 41 V N 5.852 125.763 119.914 -0.004 0.000 2.271 41 V HA 0.103 4.223 4.120 0.000 0.000 0.259 41 V C -1.630 174.461 176.094 -0.004 0.000 1.030 41 V CA -1.143 61.152 62.300 -0.007 0.000 0.957 41 V CB 0.526 32.342 31.823 -0.011 0.000 1.186 41 V HN 0.603 nan 8.190 nan 0.000 0.471 42 P HA -0.176 nan 4.420 nan 0.000 0.217 42 P C 1.697 178.996 177.300 -0.001 0.000 1.148 42 P CA 1.689 64.789 63.100 -0.000 0.000 0.828 42 P CB 0.346 32.047 31.700 0.001 0.000 0.783 43 A N -0.552 122.267 122.820 -0.003 0.000 1.972 43 A HA -0.078 4.242 4.320 0.000 0.000 0.219 43 A C 1.404 178.986 177.584 -0.004 0.000 1.169 43 A CA 0.910 52.945 52.037 -0.003 0.000 0.635 43 A CB -1.114 17.883 19.000 -0.006 0.000 0.810 43 A HN 0.168 nan 8.150 nan 0.000 0.446 44 L N -0.871 120.350 121.223 -0.005 0.000 2.357 44 L HA 0.533 4.873 4.340 0.000 0.000 0.273 44 L C 0.445 177.314 176.870 -0.002 0.000 1.080 44 L CA -0.265 54.572 54.840 -0.004 0.000 0.803 44 L CB 1.602 43.658 42.059 -0.006 0.000 1.174 44 L HN 0.283 nan 8.230 nan 0.000 0.443 45 T N 0.877 115.430 114.554 -0.002 0.000 2.648 45 T HA 0.711 5.061 4.350 0.000 0.000 0.304 45 T C -1.977 172.723 174.700 -0.000 0.000 1.312 45 T CA -0.128 61.971 62.100 -0.000 0.000 1.023 45 T CB 1.693 70.561 68.868 0.001 0.000 1.612 45 T HN 0.631 nan 8.240 nan 0.000 0.487 46 A N 1.791 124.611 122.820 0.001 0.000 2.702 46 A HA 0.559 4.879 4.320 0.000 0.000 0.305 46 A C 1.112 178.697 177.584 0.002 0.000 1.213 46 A CA 0.007 52.044 52.037 0.001 0.000 0.745 46 A CB 0.225 19.226 19.000 0.001 0.000 1.161 46 A HN 1.450 nan 8.150 nan 0.000 0.445 47 V N 0.277 120.192 119.914 0.001 0.000 3.026 47 V HA -0.164 3.956 4.120 0.000 0.000 0.265 47 V C 1.521 177.617 176.094 0.002 0.000 1.121 47 V CA 2.359 64.660 62.300 0.002 0.000 1.142 47 V CB -0.904 30.919 31.823 0.000 0.000 0.730 47 V HN 0.721 nan 8.190 nan 0.000 0.503 48 E N 2.026 122.227 120.200 0.002 0.000 2.160 48 E HA -0.175 4.175 4.350 0.000 0.000 0.195 48 E C 2.402 179.004 176.600 0.004 0.000 0.991 48 E CA 2.073 58.474 56.400 0.002 0.000 0.810 48 E CB -0.809 28.892 29.700 0.002 0.000 0.742 48 E HN 0.951 nan 8.360 nan 0.000 0.466 49 T N -3.081 111.476 114.554 0.004 0.000 2.869 49 T HA -0.126 4.224 4.350 0.000 0.000 0.270 49 T C 1.786 176.491 174.700 0.008 0.000 1.082 49 T CA 1.128 63.232 62.100 0.006 0.000 1.123 49 T CB -0.391 68.480 68.868 0.006 0.000 0.856 49 T HN 0.366 nan 8.240 nan 0.000 0.499 50 G N 0.722 109.527 108.800 0.007 0.000 2.176 50 G HA2 0.062 4.022 3.960 0.000 0.000 0.232 50 G HA3 0.062 4.022 3.960 0.000 0.000 0.232 50 G C 0.158 175.064 174.900 0.010 0.000 0.986 50 G CA -0.116 44.990 45.100 0.009 0.000 0.643 50 G HN 1.274 nan 8.290 nan 0.000 0.522 51 A N -0.057 122.769 122.820 0.009 0.000 2.312 51 A HA 0.837 5.157 4.320 0.000 0.000 0.328 51 A C 0.311 177.899 177.584 0.008 0.000 1.158 51 A CA 0.448 52.491 52.037 0.010 0.000 0.821 51 A CB 1.041 20.046 19.000 0.010 0.000 1.170 51 A HN 0.652 nan 8.150 nan 0.000 0.490 52 T N 2.181 116.740 114.554 0.008 0.000 2.806 52 T HA 0.195 4.545 4.350 0.000 0.000 0.290 52 T C 0.316 175.019 174.700 0.006 0.000 0.966 52 T CA -0.282 61.822 62.100 0.007 0.000 1.060 52 T CB 0.275 69.147 68.868 0.007 0.000 0.927 52 T HN 0.625 nan 8.240 nan 0.000 0.485 53 N N 4.401 123.104 118.700 0.005 0.000 2.434 53 N HA 0.096 4.836 4.740 0.000 0.000 0.268 53 N C -1.795 173.717 175.510 0.005 0.000 1.256 53 N CA -1.731 51.322 53.050 0.004 0.000 0.914 53 N CB 0.735 39.224 38.487 0.003 0.000 1.088 53 N HN 0.282 nan 8.380 nan 0.000 0.478 54 P HA 0.071 nan 4.420 nan 0.000 0.269 54 P C -0.251 177.052 177.300 0.005 0.000 1.601 54 P CA 0.202 63.305 63.100 0.005 0.000 0.831 54 P CB -0.188 31.516 31.700 0.006 0.000 1.688 55 L N 0.016 121.242 121.223 0.004 0.000 2.418 55 L HA 0.549 4.889 4.340 0.000 0.000 0.265 55 L C 0.748 177.621 176.870 0.005 0.000 1.143 55 L CA -0.707 54.136 54.840 0.004 0.000 0.809 55 L CB 0.808 42.869 42.059 0.004 0.000 1.124 55 L HN 0.035 nan 8.230 nan 0.000 0.456 56 A N 2.817 125.640 122.820 0.006 0.000 2.380 56 A HA 0.681 5.001 4.320 0.000 0.000 0.315 56 A C -1.932 175.656 177.584 0.007 0.000 1.101 56 A CA -1.477 50.565 52.037 0.007 0.000 0.771 56 A CB 1.255 20.260 19.000 0.009 0.000 1.287 56 A HN 0.540 nan 8.150 nan 0.000 0.436 57 P HA -0.225 nan 4.420 nan 0.000 0.217 57 P C 1.425 178.731 177.300 0.009 0.000 1.151 57 P CA 2.320 65.425 63.100 0.008 0.000 0.849 57 P CB -0.115 31.590 31.700 0.008 0.000 0.787 58 S N -1.645 114.062 115.700 0.012 0.000 2.547 58 S HA -0.106 4.364 4.470 0.000 0.000 0.235 58 S C 1.402 176.008 174.600 0.010 0.000 0.980 58 S CA 0.896 59.104 58.200 0.013 0.000 0.941 58 S CB -0.888 62.322 63.200 0.016 0.000 0.763 58 S HN 0.106 nan 8.310 nan 0.000 0.532 59 D N 1.742 122.147 120.400 0.008 0.000 2.305 59 D HA 0.035 4.675 4.640 0.000 0.000 0.206 59 D C 1.827 178.130 176.300 0.005 0.000 0.974 59 D CA 1.640 55.644 54.000 0.006 0.000 0.871 59 D CB 0.160 40.963 40.800 0.005 0.000 0.947 59 D HN 0.761 nan 8.370 nan 0.000 0.516 60 T N -2.796 111.761 114.554 0.005 0.000 2.986 60 T HA 0.259 4.609 4.350 0.000 0.000 0.264 60 T C 0.479 175.181 174.700 0.004 0.000 0.964 60 T CA -0.231 61.871 62.100 0.003 0.000 0.895 60 T CB 0.124 68.994 68.868 0.002 0.000 1.163 60 T HN -0.045 nan 8.240 nan 0.000 0.517 61 V N -1.270 118.647 119.914 0.006 0.000 3.102 61 V HA 0.621 4.741 4.120 0.000 0.000 0.312 61 V C -1.112 174.988 176.094 0.010 0.000 1.135 61 V CA -1.383 60.922 62.300 0.007 0.000 1.022 61 V CB 1.974 33.801 31.823 0.006 0.000 1.056 61 V HN 0.207 nan 8.190 nan 0.000 0.436 62 Q N 1.998 121.804 119.800 0.010 0.000 2.297 62 Q HA 0.475 4.816 4.340 0.000 0.000 0.267 62 Q C 0.027 176.036 176.000 0.014 0.000 1.006 62 Q CA 0.139 55.950 55.803 0.012 0.000 0.896 62 Q CB 1.201 29.946 28.738 0.012 0.000 1.186 62 Q HN 1.019 nan 8.270 nan 0.000 0.392 63 T N -0.100 114.465 114.554 0.018 0.000 2.912 63 T HA 0.652 5.003 4.350 0.000 0.000 0.288 63 T C -0.176 174.543 174.700 0.032 0.000 1.030 63 T CA -1.176 60.937 62.100 0.022 0.000 1.020 63 T CB 1.621 70.505 68.868 0.026 0.000 1.056 63 T HN 0.666 nan 8.240 nan 0.000 0.480 64 R N 0.187 120.707 120.500 0.034 0.000 2.549 64 R HA 0.520 4.860 4.340 0.000 0.000 0.259 64 R C -0.462 175.895 176.300 0.095 0.000 1.095 64 R CA -0.837 55.293 56.100 0.051 0.000 1.148 64 R CB 0.182 30.500 30.300 0.030 0.000 1.181 64 R HN 0.753 nan 8.270 nan 0.000 0.571 65 H N 0.546 119.615 119.070 -0.001 0.000 2.800 65 H HA 0.300 4.856 4.556 0.000 0.000 0.291 65 H C -1.250 174.077 175.328 -0.002 0.000 1.076 65 H CA -0.502 55.545 56.048 -0.001 0.000 1.452 65 H CB 0.695 30.456 29.762 -0.001 0.000 1.461 65 H HN 0.341 nan 8.280 nan 0.000 0.488 66 V N 6.836 126.615 119.914 -0.225 0.000 2.384 66 V HA 0.147 4.267 4.120 0.000 0.000 0.287 66 V C -0.199 175.667 176.094 -0.380 0.000 1.020 66 V CA -0.999 61.125 62.300 -0.293 0.000 0.850 66 V CB 1.752 33.509 31.823 -0.110 0.000 0.987 66 V HN 0.602 nan 8.190 nan 0.000 0.436 67 V N 4.987 124.661 119.914 -0.400 0.000 2.352 67 V HA 0.142 4.262 4.120 0.000 0.000 0.253 67 V C 0.419 176.453 176.094 -0.099 0.000 1.083 67 V CA -0.149 62.025 62.300 -0.210 0.000 0.993 67 V CB 0.832 32.563 31.823 -0.155 0.000 1.111 67 V HN 0.947 nan 8.190 nan 0.000 0.490 68 Q N 4.720 124.487 119.800 -0.054 0.000 2.313 68 Q HA 0.203 4.543 4.340 0.000 0.000 0.266 68 Q C 0.824 176.811 176.000 -0.022 0.000 0.989 68 Q CA 0.709 56.492 55.803 -0.033 0.000 0.890 68 Q CB 0.648 29.376 28.738 -0.016 0.000 1.200 68 Q HN 0.587 nan 8.270 nan 0.000 0.396 69 R N 2.517 123.003 120.500 -0.023 0.000 2.373 69 R HA 0.253 4.593 4.340 0.000 0.000 0.221 69 R C 0.028 176.320 176.300 -0.015 0.000 0.893 69 R CA -0.319 55.770 56.100 -0.017 0.000 1.049 69 R CB 0.593 30.881 30.300 -0.019 0.000 1.119 69 R HN 0.473 nan 8.270 nan 0.000 0.535 70 R N 1.362 121.853 120.500 -0.016 0.000 2.756 70 R HA 0.034 4.374 4.340 0.000 0.000 0.264 70 R C 0.133 176.425 176.300 -0.013 0.000 1.026 70 R CA 0.697 56.788 56.100 -0.015 0.000 1.121 70 R CB 0.619 30.910 30.300 -0.015 0.000 0.999 70 R HN 0.066 nan 8.270 nan 0.000 0.449 71 S N 0.651 116.342 115.700 -0.013 0.000 2.618 71 S HA 0.383 4.853 4.470 0.000 0.000 0.277 71 S C -0.185 174.406 174.600 -0.016 0.000 1.138 71 S CA -1.111 57.081 58.200 -0.013 0.000 0.844 71 S CB 1.987 65.180 63.200 -0.012 0.000 1.127 71 S HN 0.640 nan 8.310 nan 0.000 0.474 72 R N 1.324 121.813 120.500 -0.017 0.000 2.568 72 R HA 0.192 4.532 4.340 0.000 0.000 0.288 72 R C 1.669 177.956 176.300 -0.022 0.000 1.077 72 R CA 0.458 56.545 56.100 -0.023 0.000 1.102 72 R CB -0.167 30.117 30.300 -0.026 0.000 1.278 72 R HN 0.829 nan 8.270 nan 0.000 0.560 73 S N 0.554 116.244 115.700 -0.017 0.000 2.374 73 S HA -0.251 4.219 4.470 0.000 0.000 0.227 73 S C 1.763 176.355 174.600 -0.013 0.000 1.037 73 S CA 1.264 59.455 58.200 -0.014 0.000 1.024 73 S CB -0.018 63.174 63.200 -0.012 0.000 0.861 73 S HN 0.450 nan 8.310 nan 0.000 0.456 74 E N 1.072 121.263 120.200 -0.014 0.000 2.442 74 E HA 0.029 4.380 4.350 0.000 0.000 0.195 74 E C 1.043 177.640 176.600 -0.005 0.000 1.030 74 E CA 0.653 57.046 56.400 -0.011 0.000 0.869 74 E CB 0.079 29.772 29.700 -0.013 0.000 0.857 74 E HN 0.794 nan 8.360 nan 0.000 0.505 75 S N -0.233 115.454 115.700 -0.021 0.000 2.572 75 S HA 0.023 4.493 4.470 0.000 0.000 0.228 75 S C 0.692 175.256 174.600 -0.061 0.000 0.963 75 S CA -0.194 57.978 58.200 -0.045 0.000 0.939 75 S CB -0.114 63.039 63.200 -0.078 0.000 0.804 75 S HN 0.179 nan 8.310 nan 0.000 0.480 76 T N 0.369 114.906 114.554 -0.029 0.000 2.926 76 T HA 0.294 4.644 4.350 0.000 0.000 0.307 76 T C 1.481 176.180 174.700 -0.002 0.000 1.059 76 T CA -0.742 61.343 62.100 -0.025 0.000 1.122 76 T CB 0.178 69.039 68.868 -0.011 0.000 0.972 76 T HN -0.012 nan 8.240 nan 0.000 0.545 77 I N 0.977 121.543 120.570 -0.006 0.000 2.145 77 I HA -0.163 4.007 4.170 0.000 0.000 0.244 77 I C 2.551 178.798 176.117 0.217 0.000 1.075 77 I CA 1.738 63.084 61.300 0.077 0.000 1.332 77 I CB -1.577 36.420 38.000 -0.005 0.000 1.033 77 I HN 0.838 nan 8.210 nan 0.000 0.410 78 E N 1.025 121.298 120.200 0.121 0.000 2.038 78 E HA -0.173 4.177 4.350 0.000 0.000 0.195 78 E C 2.391 179.041 176.600 0.083 0.000 1.000 78 E CA 1.971 58.435 56.400 0.106 0.000 0.803 78 E CB -0.124 29.602 29.700 0.044 0.000 0.750 78 E HN 0.312 nan 8.360 nan 0.000 0.448 79 S N -0.453 115.275 115.700 0.048 0.000 2.382 79 S HA -0.119 4.351 4.470 0.000 0.000 0.228 79 S C 1.589 176.190 174.600 0.002 0.000 1.027 79 S CA 0.967 59.177 58.200 0.016 0.000 0.991 79 S CB -0.482 62.723 63.200 0.009 0.000 0.823 79 S HN 0.389 nan 8.310 nan 0.000 0.469 80 F N 1.440 121.278 119.950 -0.186 0.000 2.134 80 F HA -0.060 4.467 4.527 0.000 0.000 0.299 80 F C 1.384 176.922 175.800 -0.436 0.000 1.097 80 F CA 1.236 59.022 58.000 -0.356 0.000 1.264 80 F CB -0.333 38.355 39.000 -0.519 0.000 1.001 80 F HN 0.156 nan 8.300 nan 0.000 0.479 81 F N 0.167 120.053 119.950 -0.106 0.000 2.789 81 F HA 0.322 4.849 4.527 0.000 0.000 0.300 81 F C 1.893 177.562 175.800 -0.219 0.000 1.132 81 F CA 0.370 58.232 58.000 -0.230 0.000 1.404 81 F CB -1.116 37.784 39.000 -0.168 0.000 1.114 81 F HN -0.031 nan 8.300 nan 0.000 0.584 82 A N 1.018 123.823 122.820 -0.025 0.000 3.004 82 A HA 0.324 4.645 4.320 0.000 0.000 0.252 82 A C 0.379 177.909 177.584 -0.091 0.000 1.802 82 A CA 0.313 52.315 52.037 -0.059 0.000 1.424 82 A CB -0.998 17.974 19.000 -0.046 0.000 1.005 82 A HN 0.227 nan 8.150 nan 0.000 0.631 83 R N -0.567 119.869 120.500 -0.107 0.000 2.566 83 R HA 0.496 4.837 4.340 0.000 0.000 0.271 83 R C -0.076 176.158 176.300 -0.110 0.000 1.071 83 R CA 0.245 56.277 56.100 -0.113 0.000 0.915 83 R CB 1.439 31.659 30.300 -0.134 0.000 1.228 83 R HN 0.371 nan 8.270 nan 0.000 0.449 84 G N 1.949 110.689 108.800 -0.099 0.000 2.351 84 G HA2 0.523 4.483 3.960 0.000 0.000 0.287 84 G HA3 0.523 4.483 3.960 0.000 0.000 0.287 84 G C -0.782 174.131 174.900 0.022 0.000 1.159 84 G CA -0.028 45.029 45.100 -0.070 0.000 0.929 84 G HN 0.631 nan 8.290 nan 0.000 0.435 85 A N 2.270 125.094 122.820 0.006 0.000 2.317 85 A HA 0.499 4.819 4.320 0.000 0.000 0.327 85 A C 0.329 177.882 177.584 -0.052 0.000 1.178 85 A CA -0.559 51.492 52.037 0.024 0.000 0.817 85 A CB 0.999 19.965 19.000 -0.057 0.000 1.189 85 A HN 1.008 nan 8.150 nan 0.000 0.489 86 C N 3.647 122.872 119.300 -0.125 0.000 2.663 86 C HA 0.335 4.796 4.460 0.000 0.000 0.398 86 C C 1.560 176.351 174.990 -0.332 0.000 1.356 86 C CA 0.469 59.169 59.018 -0.529 0.000 1.629 86 C CB -1.635 25.856 27.740 -0.414 0.000 2.402 86 C HN 1.062 nan 8.230 nan 0.000 0.598 87 V N 3.639 123.337 119.914 -0.360 0.000 3.661 87 V HA 0.601 4.721 4.120 0.000 0.000 0.271 87 V C 0.639 176.601 176.094 -0.220 0.000 1.315 87 V CA 0.782 62.976 62.300 -0.177 0.000 1.072 87 V CB -0.733 31.074 31.823 -0.026 0.000 0.830 87 V HN 1.213 nan 8.190 nan 0.000 0.443 88 A N 0.285 122.829 122.820 -0.460 0.000 2.577 88 A HA 0.788 5.108 4.320 0.000 0.000 0.297 88 A C -1.241 176.036 177.584 -0.512 0.000 1.060 88 A CA -0.468 51.218 52.037 -0.586 0.000 0.697 88 A CB 1.224 19.400 19.000 -1.373 0.000 1.281 88 A HN 0.284 nan 8.150 nan 0.000 0.402 89 I N 3.156 123.517 120.570 -0.349 0.000 2.405 89 I HA 0.330 4.500 4.170 0.000 0.000 0.280 89 I C -0.718 175.284 176.117 -0.191 0.000 1.027 89 I CA -0.200 60.954 61.300 -0.243 0.000 1.161 89 I CB 1.052 38.964 38.000 -0.147 0.000 1.300 89 I HN 0.484 nan 8.210 nan 0.000 0.463 90 I N 5.705 126.167 120.570 -0.181 0.000 2.342 90 I HA 0.232 4.402 4.170 0.000 0.000 0.291 90 I C 0.372 176.473 176.117 -0.026 0.000 1.010 90 I CA -0.258 60.994 61.300 -0.081 0.000 1.308 90 I CB 1.196 39.171 38.000 -0.042 0.000 1.400 90 I HN 0.610 nan 8.210 nan 0.000 0.488 91 E N 6.596 126.795 120.200 -0.002 0.000 2.156 91 E HA 0.533 4.883 4.350 0.000 0.000 0.279 91 E C -1.661 174.960 176.600 0.035 0.000 0.965 91 E CA -0.595 55.814 56.400 0.014 0.000 0.789 91 E CB 2.201 31.902 29.700 0.002 0.000 1.098 91 E HN 0.413 nan 8.360 nan 0.000 0.397 92 V N 4.587 124.536 119.914 0.059 0.000 2.686 92 V HA 0.337 4.458 4.120 0.000 0.000 0.306 92 V C -1.467 174.654 176.094 0.045 0.000 1.065 92 V CA -0.732 61.609 62.300 0.068 0.000 0.894 92 V CB 2.009 33.911 31.823 0.131 0.000 1.004 92 V HN 0.768 nan 8.190 nan 0.000 0.424 93 D N 4.332 124.733 120.400 0.000 0.000 2.229 93 D HA 0.332 4.972 4.640 0.000 0.000 0.249 93 D C -0.473 175.768 176.300 -0.098 0.000 1.027 93 D CA 0.025 54.002 54.000 -0.037 0.000 0.923 93 D CB 1.627 42.400 40.800 -0.045 0.000 1.174 93 D HN 0.694 nan 8.370 nan 0.000 0.443 94 N N 1.324 119.952 118.700 -0.120 0.000 2.573 94 N HA 0.170 4.910 4.740 0.000 0.000 0.262 94 N C -1.123 174.307 175.510 -0.133 0.000 1.029 94 N CA -0.302 52.634 53.050 -0.190 0.000 0.882 94 N CB 1.211 39.569 38.487 -0.215 0.000 1.204 94 N HN 0.494 nan 8.380 nan 0.000 0.519 95 E N 1.773 121.877 120.200 -0.161 0.000 2.454 95 E HA 0.119 4.469 4.350 0.000 0.000 0.279 95 E C -1.227 175.223 176.600 -0.250 0.000 1.029 95 E CA -0.915 55.411 56.400 -0.124 0.000 0.831 95 E CB 1.128 30.767 29.700 -0.101 0.000 1.405 95 E HN 0.218 nan 8.360 nan 0.000 0.463 96 Q N 1.089 120.638 119.800 -0.418 0.000 2.255 96 Q HA 0.112 4.452 4.340 0.000 0.000 0.280 96 Q C -1.925 173.849 176.000 -0.376 0.000 1.068 96 Q CA -1.403 53.908 55.803 -0.819 0.000 0.911 96 Q CB 0.242 28.557 28.738 -0.704 0.000 1.157 96 Q HN 0.226 nan 8.270 nan 0.000 0.380 97 P HA -0.042 nan 4.420 nan 0.000 0.263 97 P C -0.450 176.823 177.300 -0.045 0.000 1.276 97 P CA 0.276 63.333 63.100 -0.072 0.000 0.986 97 P CB 0.111 31.855 31.700 0.074 0.000 1.105 98 T N -0.757 113.770 114.554 -0.044 0.000 2.814 98 T HA 0.178 4.528 4.350 0.000 0.000 0.284 98 T C 1.013 175.721 174.700 0.014 0.000 0.998 98 T CA -0.226 61.862 62.100 -0.021 0.000 0.935 98 T CB 0.571 69.421 68.868 -0.028 0.000 1.167 98 T HN 0.115 nan 8.240 nan 0.000 0.545 99 T N 0.295 114.858 114.554 0.016 0.000 3.206 99 T HA 0.202 4.553 4.350 0.000 0.000 0.253 99 T C 0.625 175.342 174.700 0.028 0.000 1.042 99 T CA -0.687 61.430 62.100 0.029 0.000 0.931 99 T CB -0.649 68.234 68.868 0.025 0.000 1.029 99 T HN 0.656 nan 8.240 nan 0.000 0.564 100 R N -0.131 120.382 120.500 0.021 0.000 2.939 100 R HA 0.792 5.132 4.340 0.000 0.000 0.254 100 R C -0.485 175.827 176.300 0.020 0.000 1.123 100 R CA -0.805 55.306 56.100 0.019 0.000 1.020 100 R CB 0.681 30.986 30.300 0.009 0.000 1.206 100 R HN 0.019 nan 8.270 nan 0.000 0.491 101 A N 1.660 124.489 122.820 0.015 0.000 2.537 101 A HA 0.103 4.423 4.320 0.000 0.000 0.260 101 A C -0.242 177.339 177.584 -0.005 0.000 1.082 101 A CA 0.318 52.359 52.037 0.007 0.000 0.765 101 A CB -0.073 18.926 19.000 -0.001 0.000 1.019 101 A HN 0.693 nan 8.150 nan 0.000 0.507 102 Q N 0.915 120.710 119.800 -0.008 0.000 2.873 102 Q HA 0.490 4.830 4.340 0.000 0.000 0.297 102 Q C -0.651 175.319 176.000 -0.050 0.000 1.064 102 Q CA -0.841 54.950 55.803 -0.021 0.000 0.816 102 Q CB 1.695 30.427 28.738 -0.010 0.000 1.481 102 Q HN 0.668 nan 8.270 nan 0.000 0.488 103 K N 0.910 121.280 120.400 -0.051 0.000 3.135 103 K HA 0.294 4.614 4.320 0.000 0.000 0.210 103 K C 0.540 177.122 176.600 -0.030 0.000 1.176 103 K CA 0.036 56.281 56.287 -0.070 0.000 1.064 103 K CB 0.278 32.749 32.500 -0.048 0.000 1.009 103 K HN 0.349 nan 8.250 nan 0.000 0.472 104 L N 0.775 122.007 121.223 0.014 0.000 2.362 104 L HA -0.003 4.337 4.340 0.000 0.000 0.219 104 L C 0.370 177.388 176.870 0.247 0.000 1.134 104 L CA 0.891 55.757 54.840 0.044 0.000 0.807 104 L CB -0.368 41.699 42.059 0.014 0.000 0.927 104 L HN 0.301 nan 8.230 nan 0.000 0.447 105 F N -2.084 117.945 119.950 0.132 0.000 2.654 105 F HA 0.788 5.315 4.527 0.000 0.000 0.308 105 F C -0.944 174.972 175.800 0.194 0.000 1.108 105 F CA -1.330 56.786 58.000 0.193 0.000 0.957 105 F CB 0.917 40.128 39.000 0.353 0.000 1.309 105 F HN -0.308 nan 8.300 nan 0.000 0.446 106 A N 3.398 126.351 122.820 0.221 0.000 2.498 106 A HA 0.903 5.223 4.320 0.000 0.000 0.298 106 A C -1.461 176.275 177.584 0.254 0.000 1.075 106 A CA -1.001 51.085 52.037 0.082 0.000 0.714 106 A CB 1.871 20.922 19.000 0.084 0.000 1.299 106 A HN 0.872 nan 8.150 nan 0.000 0.407 107 M N 0.888 120.600 119.600 0.187 0.000 2.395 107 M HA 0.445 4.925 4.480 0.000 0.000 0.307 107 M C -1.406 175.048 176.300 0.257 0.000 1.091 107 M CA 0.027 55.467 55.300 0.234 0.000 0.919 107 M CB 2.282 34.993 32.600 0.185 0.000 1.662 107 M HN 0.771 nan 8.290 nan 0.000 0.440 108 W N 4.089 125.435 121.300 0.076 0.000 2.600 108 W HA 0.489 5.149 4.660 0.000 0.000 0.325 108 W C -0.788 175.765 176.519 0.057 0.000 1.034 108 W CA -0.647 56.731 57.345 0.055 0.000 1.226 108 W CB 1.036 30.533 29.460 0.062 0.000 1.379 108 W HN 0.459 nan 8.180 nan 0.000 0.466 109 R N 6.342 126.511 120.500 -0.551 0.000 2.370 109 R HA 0.179 4.519 4.340 0.000 0.000 0.309 109 R C -0.270 175.301 176.300 -1.216 0.000 1.059 109 R CA -0.421 55.314 56.100 -0.609 0.000 0.981 109 R CB 0.282 30.345 30.300 -0.394 0.000 0.972 109 R HN 0.596 nan 8.270 nan 0.000 0.437 110 I N 2.167 122.230 120.570 -0.845 0.000 2.587 110 I HA -0.032 4.138 4.170 0.000 0.000 0.284 110 I C 1.110 176.922 176.117 -0.509 0.000 1.134 110 I CA 1.041 61.782 61.300 -0.932 0.000 1.410 110 I CB 0.483 38.336 38.000 -0.246 0.000 1.392 110 I HN 0.473 nan 8.210 nan 0.000 0.545 111 T N 4.678 118.938 114.554 -0.488 0.000 2.840 111 T HA 0.327 4.677 4.350 0.000 0.000 0.317 111 T C -0.034 174.662 174.700 -0.007 0.000 1.401 111 T CA -0.591 61.372 62.100 -0.228 0.000 1.028 111 T CB 0.796 69.488 68.868 -0.292 0.000 1.317 111 T HN 0.419 nan 8.240 nan 0.000 0.495 112 Y N 1.143 121.441 120.300 -0.003 0.000 2.468 112 Y HA 0.557 5.107 4.550 0.000 0.000 0.268 112 Y C 1.333 177.199 175.900 -0.058 0.000 1.177 112 Y CA -0.316 57.772 58.100 -0.020 0.000 1.265 112 Y CB -0.292 38.113 38.460 -0.091 0.000 1.103 112 Y HN 0.446 nan 8.280 nan 0.000 0.522 113 K N 0.224 120.538 120.400 -0.144 0.000 2.374 113 K HA 0.046 4.366 4.320 0.000 0.000 0.196 113 K C 0.152 176.704 176.600 -0.080 0.000 1.023 113 K CA 0.244 56.443 56.287 -0.148 0.000 1.103 113 K CB 0.260 32.592 32.500 -0.280 0.000 0.848 113 K HN 0.222 nan 8.250 nan 0.000 0.528 114 D N 0.444 120.855 120.400 0.018 0.000 2.349 114 D HA -0.001 4.639 4.640 0.000 0.000 0.215 114 D C 0.177 176.488 176.300 0.018 0.000 1.016 114 D CA 0.725 54.752 54.000 0.045 0.000 0.870 114 D CB 0.594 41.489 40.800 0.159 0.000 0.917 114 D HN -0.067 nan 8.370 nan 0.000 0.524 115 T N -0.851 113.706 114.554 0.005 0.000 2.924 115 T HA 0.336 4.686 4.350 0.000 0.000 0.291 115 T C 1.346 176.036 174.700 -0.018 0.000 1.045 115 T CA -0.695 61.402 62.100 -0.004 0.000 1.015 115 T CB 2.488 71.347 68.868 -0.014 0.000 1.103 115 T HN -0.179 nan 8.240 nan 0.000 0.496 116 V N 0.503 120.431 119.914 0.023 0.000 3.085 116 V HA 0.120 4.240 4.120 0.000 0.000 0.245 116 V C 1.935 178.099 176.094 0.116 0.000 1.114 116 V CA 0.519 62.860 62.300 0.069 0.000 1.108 116 V CB -0.719 31.234 31.823 0.216 0.000 0.798 116 V HN 0.763 nan 8.190 nan 0.000 0.471 117 Q N 0.367 120.215 119.800 0.080 0.000 2.002 117 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 117 Q C 2.282 178.315 176.000 0.055 0.000 0.988 117 Q CA 2.311 58.157 55.803 0.071 0.000 0.843 117 Q CB -0.387 28.368 28.738 0.029 0.000 0.908 117 Q HN 0.590 nan 8.270 nan 0.000 0.420 118 L N 1.060 122.289 121.223 0.011 0.000 2.083 118 L HA -0.171 4.169 4.340 0.000 0.000 0.209 118 L C 2.367 179.227 176.870 -0.017 0.000 1.083 118 L CA 1.709 56.539 54.840 -0.016 0.000 0.752 118 L CB -0.528 41.493 42.059 -0.064 0.000 0.899 118 L HN 0.096 nan 8.230 nan 0.000 0.433 119 R N -0.481 120.020 120.500 0.002 0.000 2.096 119 R HA -0.243 4.097 4.340 0.000 0.000 0.240 119 R C 2.587 178.954 176.300 0.111 0.000 1.139 119 R CA 2.063 58.160 56.100 -0.006 0.000 0.952 119 R CB -0.366 29.901 30.300 -0.054 0.000 0.854 119 R HN 0.378 nan 8.270 nan 0.000 0.436 120 R N 0.535 121.184 120.500 0.250 0.000 2.081 120 R HA -0.140 4.200 4.340 0.000 0.000 0.235 120 R C 2.111 178.648 176.300 0.396 0.000 1.131 120 R CA 1.877 58.190 56.100 0.356 0.000 0.960 120 R CB 0.006 30.505 30.300 0.332 0.000 0.856 120 R HN 0.229 nan 8.270 nan 0.000 0.436 121 K N 0.219 120.842 120.400 0.372 0.000 2.025 121 K HA -0.112 4.208 4.320 0.000 0.000 0.207 121 K C 2.139 179.189 176.600 0.751 0.000 1.049 121 K CA 1.279 57.886 56.287 0.533 0.000 0.933 121 K CB -0.163 32.415 32.500 0.131 0.000 0.714 121 K HN 0.173 nan 8.250 nan 0.000 0.438 122 L N 1.174 122.698 121.223 0.502 0.000 2.127 122 L HA -0.192 4.148 4.340 0.000 0.000 0.211 122 L C 1.798 178.956 176.870 0.480 0.000 1.089 122 L CA 1.260 56.323 54.840 0.371 0.000 0.757 122 L CB -0.197 41.609 42.059 -0.422 0.000 0.899 122 L HN 0.246 nan 8.230 nan 0.000 0.434 123 E N -0.876 119.552 120.200 0.380 0.000 2.502 123 E HA -0.101 4.249 4.350 0.000 0.000 0.194 123 E C 1.580 178.407 176.600 0.378 0.000 1.062 123 E CA 0.080 56.772 56.400 0.487 0.000 0.867 123 E CB 0.089 30.055 29.700 0.444 0.000 0.888 123 E HN 0.385 nan 8.360 nan 0.000 0.510 124 F N 0.052 120.060 119.950 0.097 0.000 2.494 124 F HA -0.063 4.464 4.527 0.000 0.000 0.298 124 F C 0.342 175.722 175.800 -0.701 0.000 1.106 124 F CA 0.844 58.613 58.000 -0.384 0.000 1.452 124 F CB 0.132 38.684 39.000 -0.748 0.000 1.085 124 F HN -0.105 nan 8.300 nan 0.000 0.569 125 F N -2.017 118.233 119.950 0.501 0.000 2.563 125 F HA 0.302 4.829 4.527 0.000 0.000 0.316 125 F C 1.179 177.189 175.800 0.349 0.000 1.076 125 F CA -1.079 57.147 58.000 0.377 0.000 0.921 125 F CB 0.944 40.170 39.000 0.376 0.000 1.209 125 F HN -0.456 nan 8.300 nan 0.000 0.462 126 T N -0.292 114.447 114.554 0.309 0.000 2.809 126 T HA -0.024 4.326 4.350 0.000 0.000 0.260 126 T C -0.409 174.116 174.700 -0.290 0.000 1.039 126 T CA 1.371 63.476 62.100 0.007 0.000 1.141 126 T CB -0.190 68.431 68.868 -0.412 0.000 0.869 126 T HN 0.286 nan 8.240 nan 0.000 0.437 127 Y N 1.188 121.604 120.300 0.194 0.000 2.446 127 Y HA 0.611 5.161 4.550 0.000 0.000 0.345 127 Y C 0.253 176.257 175.900 0.173 0.000 0.984 127 Y CA -1.610 56.551 58.100 0.102 0.000 1.058 127 Y CB 1.717 40.258 38.460 0.134 0.000 1.220 127 Y HN 0.053 nan 8.280 nan 0.000 0.455 128 S N 2.384 118.255 115.700 0.285 0.000 2.627 128 S HA 0.849 5.319 4.470 0.000 0.000 0.283 128 S C -1.263 173.530 174.600 0.322 0.000 1.127 128 S CA -1.147 57.286 58.200 0.387 0.000 0.863 128 S CB 2.854 66.363 63.200 0.515 0.000 1.121 128 S HN 0.745 nan 8.310 nan 0.000 0.479 129 R N 0.634 121.268 120.500 0.224 0.000 2.510 129 R HA 0.615 4.956 4.340 0.000 0.000 0.287 129 R C -2.012 174.311 176.300 0.039 0.000 1.084 129 R CA -0.642 55.371 56.100 -0.144 0.000 0.934 129 R CB 0.925 31.169 30.300 -0.094 0.000 1.201 129 R HN 0.829 nan 8.270 nan 0.000 0.431 130 F N -0.250 119.821 119.950 0.201 0.000 2.741 130 F HA 0.482 5.009 4.527 0.000 0.000 0.311 130 F C -1.327 174.654 175.800 0.301 0.000 1.149 130 F CA -1.372 56.748 58.000 0.199 0.000 0.930 130 F CB 0.797 39.854 39.000 0.095 0.000 1.312 130 F HN 0.169 nan 8.300 nan 0.000 0.450 131 D N 1.498 122.212 120.400 0.523 0.000 2.283 131 D HA 0.482 5.123 4.640 0.000 0.000 0.248 131 D C -0.894 175.632 176.300 0.377 0.000 1.072 131 D CA 0.039 54.291 54.000 0.420 0.000 0.929 131 D CB 1.788 42.827 40.800 0.399 0.000 1.182 131 D HN 0.627 nan 8.370 nan 0.000 0.433 132 M N 1.134 120.899 119.600 0.276 0.000 2.321 132 M HA 0.197 4.677 4.480 0.000 0.000 0.315 132 M C -0.965 175.348 176.300 0.022 0.000 1.052 132 M CA -0.426 54.929 55.300 0.093 0.000 0.936 132 M CB 1.869 34.543 32.600 0.124 0.000 1.639 132 M HN 0.151 nan 8.290 nan 0.000 0.433 133 E N 3.824 123.934 120.200 -0.150 0.000 2.133 133 E HA 0.356 4.706 4.350 0.000 0.000 0.274 133 E C -1.773 174.684 176.600 -0.238 0.000 0.930 133 E CA -0.290 56.059 56.400 -0.084 0.000 0.770 133 E CB 0.794 30.441 29.700 -0.088 0.000 1.104 133 E HN 0.643 nan 8.360 nan 0.000 0.403 134 F N 2.321 122.231 119.950 -0.067 0.000 2.411 134 F HA 0.288 4.815 4.527 0.000 0.000 0.352 134 F C 0.181 175.813 175.800 -0.280 0.000 1.123 134 F CA -0.378 57.485 58.000 -0.229 0.000 1.044 134 F CB 2.016 40.866 39.000 -0.250 0.000 1.135 134 F HN 0.165 nan 8.300 nan 0.000 0.461 135 T N 4.197 118.624 114.554 -0.212 0.000 2.807 135 T HA 0.522 4.872 4.350 0.000 0.000 0.279 135 T C -0.906 173.654 174.700 -0.234 0.000 0.993 135 T CA -0.512 61.526 62.100 -0.102 0.000 0.970 135 T CB 0.650 69.496 68.868 -0.036 0.000 0.950 135 T HN 0.122 nan 8.240 nan 0.000 0.441 136 F N 1.848 121.813 119.950 0.025 0.000 2.375 136 F HA 0.479 5.006 4.527 0.000 0.000 0.361 136 F C 0.026 175.714 175.800 -0.187 0.000 1.117 136 F CA -1.092 56.863 58.000 -0.074 0.000 1.037 136 F CB 1.110 40.011 39.000 -0.165 0.000 1.192 136 F HN 0.195 nan 8.300 nan 0.000 0.452 137 V N 4.964 124.905 119.914 0.046 0.000 2.364 137 V HA 0.375 4.495 4.120 0.000 0.000 0.272 137 V C -0.224 175.778 176.094 -0.152 0.000 1.036 137 V CA -0.686 61.577 62.300 -0.062 0.000 0.880 137 V CB 1.355 33.206 31.823 0.047 0.000 0.991 137 V HN 0.462 nan 8.190 nan 0.000 0.460 138 V N 5.066 124.797 119.914 -0.305 0.000 2.357 138 V HA 0.589 4.709 4.120 0.000 0.000 0.284 138 V C 0.288 176.304 176.094 -0.131 0.000 1.018 138 V CA -0.372 61.741 62.300 -0.312 0.000 0.841 138 V CB 1.784 33.239 31.823 -0.614 0.000 0.991 138 V HN 0.997 nan 8.190 nan 0.000 0.437 139 T N 1.935 116.488 114.554 -0.002 0.000 2.887 139 T HA 0.937 5.287 4.350 0.000 0.000 0.288 139 T C -0.409 174.430 174.700 0.233 0.000 1.021 139 T CA -0.584 61.608 62.100 0.154 0.000 1.000 139 T CB 2.300 71.207 68.868 0.065 0.000 1.034 139 T HN 1.054 nan 8.240 nan 0.000 0.467 140 A N 2.359 125.352 122.820 0.288 0.000 2.566 140 A HA 0.915 5.235 4.320 0.000 0.000 0.292 140 A C -0.981 176.554 177.584 -0.082 0.000 1.112 140 A CA -1.041 51.014 52.037 0.031 0.000 0.707 140 A CB 1.558 20.456 19.000 -0.170 0.000 1.302 140 A HN 1.175 nan 8.150 nan 0.000 0.409 141 N N -0.663 117.942 118.700 -0.158 0.000 2.825 141 N HA 0.521 5.261 4.740 0.000 0.000 0.253 141 N C -1.726 173.632 175.510 -0.253 0.000 1.426 141 N CA -0.528 52.402 53.050 -0.199 0.000 0.851 141 N CB 0.882 39.348 38.487 -0.035 0.000 1.470 141 N HN 0.283 nan 8.380 nan 0.000 0.517 142 F N 0.529 120.481 119.950 0.004 0.000 2.420 142 F HA 0.316 4.843 4.527 0.000 0.000 0.352 142 F C 2.050 177.855 175.800 0.008 0.000 1.108 142 F CA -0.226 57.778 58.000 0.006 0.000 1.162 142 F CB 1.330 40.341 39.000 0.018 0.000 1.118 142 F HN 0.499 nan 8.300 nan 0.000 0.510 143 T N 1.720 116.385 114.554 0.186 0.000 2.770 143 T HA -0.063 4.287 4.350 0.000 0.000 0.263 143 T C 0.633 175.390 174.700 0.096 0.000 1.039 143 T CA 1.074 63.237 62.100 0.105 0.000 1.142 143 T CB -0.157 68.751 68.868 0.067 0.000 0.868 143 T HN 0.361 nan 8.240 nan 0.000 0.435 144 N N -0.062 118.699 118.700 0.102 0.000 2.370 144 N HA 0.519 5.259 4.740 0.000 0.000 0.303 144 N C 0.985 176.514 175.510 0.032 0.000 1.103 144 N CA 0.041 53.123 53.050 0.053 0.000 0.848 144 N CB 1.671 40.177 38.487 0.031 0.000 1.235 144 N HN 0.116 nan 8.380 nan 0.000 0.496 145 A N 2.163 124.992 122.820 0.015 0.000 1.954 145 A HA -0.228 4.092 4.320 0.000 0.000 0.222 145 A C 0.473 178.035 177.584 -0.037 0.000 1.199 145 A CA 1.817 53.851 52.037 -0.005 0.000 0.657 145 A CB -0.485 18.513 19.000 -0.003 0.000 0.823 145 A HN 0.865 nan 8.150 nan 0.000 0.463 146 N N -3.014 115.660 118.700 -0.043 0.000 3.270 146 N HA 0.308 5.048 4.740 0.000 0.000 0.227 146 N C -1.905 173.561 175.510 -0.073 0.000 1.071 146 N CA -0.301 52.706 53.050 -0.071 0.000 1.073 146 N CB 0.749 39.202 38.487 -0.057 0.000 1.633 146 N HN 0.172 nan 8.380 nan 0.000 0.664 147 N N 1.854 120.489 118.700 -0.108 0.000 2.651 147 N HA 0.405 5.145 4.740 0.000 0.000 0.277 147 N C 0.015 175.409 175.510 -0.195 0.000 1.787 147 N CA 0.332 53.317 53.050 -0.109 0.000 0.818 147 N CB 1.335 39.785 38.487 -0.062 0.000 1.316 147 N HN 0.851 nan 8.380 nan 0.000 0.503 148 G N 0.284 108.890 108.800 -0.324 0.000 2.598 148 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 148 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 148 G C -0.806 173.547 174.900 -0.911 0.000 1.302 148 G CA -0.230 44.479 45.100 -0.652 0.000 0.903 148 G HN 0.421 nan 8.290 nan 0.000 0.575 149 H N -0.926 118.096 119.070 -0.081 0.000 3.220 149 H HA 0.832 5.388 4.556 0.000 0.000 0.299 149 H C 0.366 175.767 175.328 0.122 0.000 1.604 149 H CA -0.017 56.012 56.048 -0.032 0.000 1.260 149 H CB 1.076 30.828 29.762 -0.017 0.000 1.846 149 H HN 1.580 nan 8.280 nan 0.000 0.632 150 A N 1.144 124.194 122.820 0.384 0.000 2.374 150 A HA 0.545 4.865 4.320 0.000 0.000 0.305 150 A C -0.549 177.101 177.584 0.110 0.000 1.053 150 A CA -0.625 51.528 52.037 0.194 0.000 0.726 150 A CB 0.741 19.838 19.000 0.162 0.000 1.229 150 A HN 0.446 nan 8.150 nan 0.000 0.431 151 L N 1.306 122.556 121.223 0.044 0.000 2.464 151 L HA 0.151 4.491 4.340 0.000 0.000 0.264 151 L C 0.833 177.696 176.870 -0.012 0.000 1.199 151 L CA -0.665 54.188 54.840 0.022 0.000 0.818 151 L CB 0.301 42.362 42.059 0.004 0.000 1.102 151 L HN 0.829 nan 8.230 nan 0.000 0.473 152 N N 1.524 120.227 118.700 0.004 0.000 2.357 152 N HA -0.057 4.683 4.740 0.000 0.000 0.257 152 N C -0.762 174.736 175.510 -0.021 0.000 1.250 152 N CA 0.483 53.538 53.050 0.007 0.000 0.862 152 N CB 0.379 38.902 38.487 0.060 0.000 1.066 152 N HN 0.422 nan 8.380 nan 0.000 0.468 153 Q N 1.126 120.897 119.800 -0.048 0.000 2.243 153 Q HA 0.410 4.750 4.340 0.000 0.000 0.252 153 Q C -0.758 175.224 176.000 -0.030 0.000 0.909 153 Q CA -0.758 54.965 55.803 -0.135 0.000 0.922 153 Q CB 1.555 30.074 28.738 -0.366 0.000 1.215 153 Q HN 0.300 nan 8.270 nan 0.000 0.427 154 V N 3.402 123.260 119.914 -0.092 0.000 2.394 154 V HA 0.283 4.403 4.120 0.000 0.000 0.282 154 V C -1.002 175.067 176.094 -0.040 0.000 1.031 154 V CA -0.649 61.684 62.300 0.055 0.000 0.881 154 V CB 0.347 32.228 31.823 0.097 0.000 0.982 154 V HN 0.594 nan 8.190 nan 0.000 0.451 155 Y N 2.805 123.214 120.300 0.181 0.000 2.360 155 Y HA 0.534 5.084 4.550 0.000 0.000 0.337 155 Y C 0.323 176.244 175.900 0.036 0.000 1.039 155 Y CA -0.571 57.609 58.100 0.134 0.000 1.109 155 Y CB 1.353 39.931 38.460 0.195 0.000 1.201 155 Y HN 0.559 nan 8.280 nan 0.000 0.458 156 Q N 3.854 123.669 119.800 0.024 0.000 2.333 156 Q HA 0.554 4.894 4.340 0.000 0.000 0.265 156 Q C -1.514 174.435 176.000 -0.086 0.000 0.989 156 Q CA -0.477 55.156 55.803 -0.283 0.000 0.842 156 Q CB 0.853 29.339 28.738 -0.421 0.000 1.262 156 Q HN 0.759 nan 8.270 nan 0.000 0.451 157 I N 5.092 125.563 120.570 -0.166 0.000 2.337 157 I HA 0.301 4.471 4.170 0.000 0.000 0.285 157 I C -0.281 175.796 176.117 -0.068 0.000 1.041 157 I CA -0.372 60.872 61.300 -0.093 0.000 1.199 157 I CB 1.144 38.955 38.000 -0.314 0.000 1.370 157 I HN 0.580 nan 8.210 nan 0.000 0.470 158 M N 6.719 126.361 119.600 0.069 0.000 2.238 158 M HA 0.354 4.834 4.480 0.000 0.000 0.350 158 M C -1.300 175.046 176.300 0.076 0.000 1.138 158 M CA -0.676 54.645 55.300 0.035 0.000 1.040 158 M CB 1.528 34.122 32.600 -0.009 0.000 1.639 158 M HN 0.478 nan 8.290 nan 0.000 0.451 159 Y N 6.372 126.635 120.300 -0.062 0.000 2.336 159 Y HA 0.491 5.041 4.550 0.000 0.000 0.335 159 Y C -1.215 174.639 175.900 -0.076 0.000 1.046 159 Y CA -0.817 57.250 58.100 -0.055 0.000 1.198 159 Y CB 0.473 38.904 38.460 -0.048 0.000 1.182 159 Y HN 0.595 nan 8.280 nan 0.000 0.502 160 I N 10.073 130.376 120.570 -0.444 0.000 2.371 160 I HA 0.304 4.474 4.170 0.000 0.000 0.282 160 I C -2.379 173.301 176.117 -0.729 0.000 1.031 160 I CA -2.147 58.845 61.300 -0.512 0.000 1.180 160 I CB 1.048 38.863 38.000 -0.308 0.000 1.336 160 I HN 0.466 nan 8.210 nan 0.000 0.467 161 P HA 0.214 nan 4.420 nan 0.000 0.274 161 P C -2.488 174.636 177.300 -0.293 0.000 1.231 161 P CA -1.701 61.029 63.100 -0.615 0.000 0.790 161 P CB -0.355 31.081 31.700 -0.440 0.000 0.951 162 P HA 0.038 nan 4.420 nan 0.000 0.261 162 P C 1.024 178.252 177.300 -0.121 0.000 1.183 162 P CA 1.188 64.206 63.100 -0.138 0.000 0.761 162 P CB -0.231 31.398 31.700 -0.117 0.000 0.785 163 G N 2.013 110.746 108.800 -0.112 0.000 2.436 163 G HA2 -0.110 3.850 3.960 0.000 0.000 0.204 163 G HA3 -0.110 3.850 3.960 0.000 0.000 0.204 163 G C 0.362 175.205 174.900 -0.095 0.000 1.026 163 G CA -0.012 45.033 45.100 -0.091 0.000 0.658 163 G HN 0.829 nan 8.290 nan 0.000 0.499 164 A N 2.114 124.857 122.820 -0.127 0.000 2.483 164 A HA 0.592 4.912 4.320 0.000 0.000 0.238 164 A C -1.432 176.071 177.584 -0.134 0.000 1.070 164 A CA -0.069 51.888 52.037 -0.134 0.000 0.770 164 A CB -0.359 18.529 19.000 -0.186 0.000 1.008 164 A HN 0.347 nan 8.150 nan 0.000 0.497 165 P HA 0.106 nan 4.420 nan 0.000 0.260 165 P C 0.214 177.371 177.300 -0.237 0.000 1.185 165 P CA 0.372 63.395 63.100 -0.129 0.000 0.763 165 P CB -0.105 31.552 31.700 -0.072 0.000 0.776 166 T N 1.883 116.316 114.554 -0.201 0.000 2.913 166 T HA 0.441 4.791 4.350 0.000 0.000 0.287 166 T C -2.425 172.088 174.700 -0.310 0.000 1.008 166 T CA -2.261 59.695 62.100 -0.241 0.000 1.067 166 T CB 0.149 68.945 68.868 -0.120 0.000 0.996 166 T HN 0.148 nan 8.240 nan 0.000 0.513 167 P HA 0.255 nan 4.420 nan 0.000 0.271 167 P C 0.292 177.461 177.300 -0.219 0.000 1.216 167 P CA -0.501 62.278 63.100 -0.535 0.000 0.771 167 P CB 0.646 31.788 31.700 -0.930 0.000 0.864 168 K N -0.031 120.285 120.400 -0.139 0.000 2.354 168 K HA 0.164 4.484 4.320 0.000 0.000 0.194 168 K C 0.755 177.460 176.600 0.175 0.000 1.045 168 K CA 0.464 56.806 56.287 0.093 0.000 1.026 168 K CB 0.457 33.001 32.500 0.073 0.000 0.866 168 K HN 0.388 nan 8.250 nan 0.000 0.530 169 S N 0.244 115.901 115.700 -0.072 0.000 2.549 169 S HA 0.245 4.715 4.470 0.000 0.000 0.280 169 S C 0.276 174.795 174.600 -0.136 0.000 1.109 169 S CA -0.960 57.264 58.200 0.040 0.000 0.905 169 S CB 0.763 63.969 63.200 0.010 0.000 1.081 169 S HN 0.361 nan 8.310 nan 0.000 0.477 170 W N 2.763 124.077 121.300 0.024 0.000 2.392 170 W HA 0.075 4.735 4.660 0.000 0.000 0.279 170 W C -0.071 176.209 176.519 -0.398 0.000 1.225 170 W CA 1.426 58.681 57.345 -0.151 0.000 1.233 170 W CB -0.342 29.122 29.460 0.006 0.000 1.122 170 W HN 0.647 nan 8.180 nan 0.000 0.561 171 D N 1.637 121.247 120.400 -1.316 0.000 2.891 171 D HA 0.040 4.680 4.640 0.000 0.000 0.332 171 D C -0.158 175.903 176.300 -0.397 0.000 1.369 171 D CA -0.238 53.092 54.000 -1.117 0.000 0.827 171 D CB -0.268 39.495 40.800 -1.727 0.000 1.141 171 D HN 0.057 nan 8.370 nan 0.000 0.464 172 D N -1.103 119.240 120.400 -0.095 0.000 2.447 172 D HA -0.070 4.570 4.640 0.000 0.000 0.265 172 D C 1.631 177.938 176.300 0.013 0.000 1.250 172 D CA -0.465 53.519 54.000 -0.026 0.000 1.046 172 D CB -0.029 40.739 40.800 -0.054 0.000 1.095 172 D HN 0.192 nan 8.370 nan 0.000 0.555 173 Y N -1.724 118.554 120.300 -0.037 0.000 2.333 173 Y HA -0.110 4.440 4.550 0.000 0.000 0.290 173 Y C 2.191 178.052 175.900 -0.065 0.000 1.144 173 Y CA 1.749 59.827 58.100 -0.036 0.000 1.228 173 Y CB -1.581 36.850 38.460 -0.049 0.000 0.985 173 Y HN 0.384 nan 8.280 nan 0.000 0.542 174 T N -3.314 110.573 114.554 -1.112 0.000 2.833 174 T HA -0.269 4.081 4.350 0.000 0.000 0.269 174 T C 1.262 175.632 174.700 -0.550 0.000 1.054 174 T CA 1.337 62.877 62.100 -0.934 0.000 1.135 174 T CB -1.141 67.118 68.868 -1.015 0.000 0.869 174 T HN 0.620 nan 8.240 nan 0.000 0.466 175 W N 1.960 123.088 121.300 -0.287 0.000 2.611 175 W HA 0.169 4.829 4.660 0.000 0.000 0.251 175 W C 2.580 179.067 176.519 -0.053 0.000 1.265 175 W CA -0.058 57.193 57.345 -0.157 0.000 1.295 175 W CB -0.431 28.933 29.460 -0.161 0.000 1.129 175 W HN 0.333 nan 8.180 nan 0.000 0.630 176 Q N -0.327 119.540 119.800 0.111 0.000 2.248 176 Q HA -0.193 4.147 4.340 0.000 0.000 0.208 176 Q C 1.423 177.485 176.000 0.104 0.000 0.984 176 Q CA 1.659 57.529 55.803 0.111 0.000 0.875 176 Q CB -0.466 28.327 28.738 0.092 0.000 0.910 176 Q HN 0.041 nan 8.270 nan 0.000 0.433 177 T N -0.175 114.409 114.554 0.050 0.000 3.760 177 T HA -0.223 4.127 4.350 0.000 0.000 0.366 177 T C 0.980 175.712 174.700 0.054 0.000 0.761 177 T CA 0.474 62.597 62.100 0.038 0.000 1.887 177 T CB -1.171 67.755 68.868 0.097 0.000 1.811 177 T HN 0.656 nan 8.240 nan 0.000 0.749 178 S N -1.077 114.648 115.700 0.042 0.000 2.419 178 S HA -0.056 4.414 4.470 0.000 0.000 0.233 178 S C 1.817 176.439 174.600 0.036 0.000 1.016 178 S CA 1.482 59.708 58.200 0.044 0.000 0.974 178 S CB 0.110 63.333 63.200 0.038 0.000 0.786 178 S HN 0.638 nan 8.310 nan 0.000 0.492 179 S N 0.617 116.329 115.700 0.021 0.000 2.631 179 S HA 0.311 4.781 4.470 0.000 0.000 0.246 179 S C -0.041 174.569 174.600 0.016 0.000 1.068 179 S CA -0.615 57.596 58.200 0.018 0.000 0.995 179 S CB -0.074 63.129 63.200 0.005 0.000 0.944 179 S HN 0.398 nan 8.310 nan 0.000 0.529 180 N N 3.433 122.130 118.700 -0.005 0.000 2.518 180 N HA 0.293 5.033 4.740 0.000 0.000 0.266 180 N C -2.890 172.653 175.510 0.055 0.000 1.196 180 N CA -1.194 51.852 53.050 -0.007 0.000 0.947 180 N CB 0.036 38.478 38.487 -0.075 0.000 1.098 180 N HN 0.133 nan 8.380 nan 0.000 0.450 181 P HA 0.212 nan 4.420 nan 0.000 0.276 181 P C -0.805 176.548 177.300 0.088 0.000 1.235 181 P CA -0.115 63.055 63.100 0.116 0.000 0.772 181 P CB 0.773 32.558 31.700 0.142 0.000 0.871 182 S N 2.364 118.104 115.700 0.066 0.000 2.542 182 S HA 0.587 5.057 4.470 0.000 0.000 0.293 182 S C -0.114 174.462 174.600 -0.039 0.000 1.089 182 S CA -0.601 57.587 58.200 -0.019 0.000 0.961 182 S CB 0.863 64.019 63.200 -0.074 0.000 1.062 182 S HN 0.270 nan 8.310 nan 0.000 0.483 183 I N 2.553 123.027 120.570 -0.160 0.000 2.354 183 I HA 0.385 4.555 4.170 0.000 0.000 0.292 183 I C -1.247 174.741 176.117 -0.216 0.000 0.989 183 I CA -0.428 60.807 61.300 -0.107 0.000 1.188 183 I CB 0.962 38.859 38.000 -0.172 0.000 1.342 183 I HN 0.492 nan 8.210 nan 0.000 0.457 184 F N 6.429 126.426 119.950 0.079 0.000 2.361 184 F HA 0.297 4.824 4.527 0.000 0.000 0.364 184 F C -0.224 175.654 175.800 0.131 0.000 1.120 184 F CA -0.489 57.574 58.000 0.104 0.000 1.102 184 F CB 0.677 39.718 39.000 0.069 0.000 1.183 184 F HN 0.330 nan 8.300 nan 0.000 0.476 185 Y N 2.732 123.147 120.300 0.191 0.000 2.341 185 Y HA 0.467 5.018 4.550 0.000 0.000 0.337 185 Y C -0.162 175.891 175.900 0.256 0.000 1.014 185 Y CA -0.733 57.466 58.100 0.164 0.000 1.111 185 Y CB 1.219 39.716 38.460 0.061 0.000 1.194 185 Y HN 0.451 nan 8.280 nan 0.000 0.462 186 T N 7.064 121.214 114.554 -0.675 0.000 2.767 186 T HA 0.115 4.465 4.350 0.000 0.000 0.288 186 T C -1.064 173.267 174.700 -0.614 0.000 0.963 186 T CA -0.211 61.648 62.100 -0.401 0.000 1.019 186 T CB -0.075 68.668 68.868 -0.208 0.000 0.923 186 T HN 0.555 nan 8.240 nan 0.000 0.468 187 Y N 2.464 122.679 120.300 -0.142 0.000 2.810 187 Y HA 0.257 4.807 4.550 0.000 0.000 0.332 187 Y C 1.474 177.377 175.900 0.005 0.000 1.243 187 Y CA 1.810 59.960 58.100 0.083 0.000 1.537 187 Y CB -0.027 38.573 38.460 0.233 0.000 1.265 187 Y HN 0.964 nan 8.280 nan 0.000 0.572 188 G N 2.684 111.238 108.800 -0.411 0.000 2.268 188 G HA2 -0.246 3.715 3.960 0.000 0.000 0.240 188 G HA3 -0.246 3.715 3.960 0.000 0.000 0.240 188 G C 0.359 175.197 174.900 -0.103 0.000 1.010 188 G CA -0.017 44.950 45.100 -0.222 0.000 0.618 188 G HN 1.240 nan 8.290 nan 0.000 0.516 189 A N 0.723 123.468 122.820 -0.124 0.000 2.386 189 A HA 0.809 5.129 4.320 0.000 0.000 0.246 189 A C 1.246 178.877 177.584 0.078 0.000 1.089 189 A CA 1.071 53.071 52.037 -0.062 0.000 0.790 189 A CB 0.101 18.998 19.000 -0.173 0.000 1.042 189 A HN 2.208 nan 8.150 nan 0.000 0.497 190 A N 1.871 124.736 122.820 0.075 0.000 2.587 190 A HA 0.439 4.759 4.320 0.000 0.000 0.233 190 A C -1.974 175.718 177.584 0.180 0.000 1.049 190 A CA -0.572 51.519 52.037 0.090 0.000 0.754 190 A CB -0.938 18.099 19.000 0.062 0.000 0.977 190 A HN 0.658 nan 8.150 nan 0.000 0.509 191 P HA 0.209 nan 4.420 nan 0.000 0.261 191 P C 0.021 177.398 177.300 0.128 0.000 1.183 191 P CA 0.639 63.772 63.100 0.055 0.000 0.761 191 P CB 0.186 31.869 31.700 -0.029 0.000 0.785 192 A N 4.085 126.988 122.820 0.139 0.000 2.498 192 A HA 0.285 4.605 4.320 0.000 0.000 0.239 192 A C 0.536 178.315 177.584 0.325 0.000 1.068 192 A CA 0.244 52.429 52.037 0.246 0.000 0.766 192 A CB -0.325 18.780 19.000 0.175 0.000 1.003 192 A HN 0.616 nan 8.150 nan 0.000 0.497 193 R N 1.245 121.908 120.500 0.272 0.000 2.515 193 R HA 0.590 4.930 4.340 0.000 0.000 0.291 193 R C -1.185 175.261 176.300 0.244 0.000 1.046 193 R CA -0.412 55.844 56.100 0.261 0.000 0.914 193 R CB 0.934 31.323 30.300 0.148 0.000 1.191 193 R HN 0.909 nan 8.270 nan 0.000 0.435 194 I N -0.571 120.182 120.570 0.305 0.000 3.002 194 I HA 0.688 4.858 4.170 0.000 0.000 0.310 194 I C -0.752 175.509 176.117 0.240 0.000 1.087 194 I CA -0.638 60.807 61.300 0.243 0.000 1.017 194 I CB 2.739 40.878 38.000 0.232 0.000 1.226 194 I HN 0.355 nan 8.210 nan 0.000 0.443 195 S N 1.613 117.428 115.700 0.191 0.000 2.503 195 S HA 0.821 5.291 4.470 0.000 0.000 0.301 195 S C -0.807 173.901 174.600 0.180 0.000 1.087 195 S CA -0.578 57.734 58.200 0.187 0.000 1.042 195 S CB 1.890 65.182 63.200 0.153 0.000 1.043 195 S HN 0.487 nan 8.310 nan 0.000 0.489 196 V N 5.213 125.253 119.914 0.210 0.000 2.540 196 V HA 0.483 4.603 4.120 0.000 0.000 0.302 196 V C -2.154 174.050 176.094 0.184 0.000 1.035 196 V CA -1.982 60.422 62.300 0.174 0.000 0.873 196 V CB 1.736 33.680 31.823 0.202 0.000 0.992 196 V HN 0.650 nan 8.190 nan 0.000 0.428 197 P HA 0.065 nan 4.420 nan 0.000 0.275 197 P C -0.865 176.545 177.300 0.182 0.000 1.270 197 P CA -0.318 62.880 63.100 0.163 0.000 0.791 197 P CB 0.368 32.138 31.700 0.117 0.000 1.089 198 Y N 1.231 121.582 120.300 0.085 0.000 2.650 198 Y HA 0.206 4.756 4.550 0.000 0.000 0.342 198 Y C 0.857 176.760 175.900 0.005 0.000 1.110 198 Y CA -0.187 57.917 58.100 0.007 0.000 1.438 198 Y CB -0.235 38.164 38.460 -0.102 0.000 1.181 198 Y HN 0.095 nan 8.280 nan 0.000 0.526 199 V N 3.729 123.345 119.914 -0.496 0.000 3.376 199 V HA 0.498 4.618 4.120 0.000 0.000 0.313 199 V C 0.947 176.836 176.094 -0.341 0.000 1.393 199 V CA 0.107 62.221 62.300 -0.311 0.000 1.125 199 V CB -0.630 31.186 31.823 -0.010 0.000 1.037 199 V HN 0.902 nan 8.190 nan 0.000 0.440 200 G N 0.288 108.562 108.800 -0.878 0.000 2.491 200 G HA2 0.371 4.331 3.960 0.000 0.000 0.242 200 G HA3 0.371 4.331 3.960 0.000 0.000 0.242 200 G C 0.546 175.331 174.900 -0.193 0.000 1.266 200 G CA -0.410 44.459 45.100 -0.386 0.000 0.844 200 G HN 0.388 nan 8.290 nan 0.000 0.571 201 L N 0.861 122.056 121.223 -0.046 0.000 2.376 201 L HA 0.112 4.453 4.340 0.000 0.000 0.219 201 L C 1.888 178.746 176.870 -0.021 0.000 1.133 201 L CA 0.763 55.580 54.840 -0.038 0.000 0.816 201 L CB -0.548 41.483 42.059 -0.047 0.000 0.933 201 L HN 0.582 nan 8.230 nan 0.000 0.449 202 A N -0.054 122.769 122.820 0.005 0.000 2.352 202 A HA 0.357 4.677 4.320 0.000 0.000 0.299 202 A C 0.492 178.098 177.584 0.035 0.000 1.160 202 A CA -0.501 51.538 52.037 0.002 0.000 0.933 202 A CB 0.337 19.334 19.000 -0.005 0.000 1.387 202 A HN 0.139 nan 8.150 nan 0.000 0.487 203 N N -0.645 118.014 118.700 -0.068 0.000 2.467 203 N HA 0.375 5.115 4.740 0.000 0.000 0.184 203 N C -0.087 175.243 175.510 -0.299 0.000 1.106 203 N CA 0.995 53.958 53.050 -0.146 0.000 0.892 203 N CB 0.306 38.657 38.487 -0.226 0.000 0.969 203 N HN 0.798 nan 8.380 nan 0.000 0.454 204 A N -0.518 122.181 122.820 -0.202 0.000 2.594 204 A HA 0.503 4.823 4.320 0.000 0.000 0.295 204 A C -1.723 175.905 177.584 0.072 0.000 1.071 204 A CA -0.725 51.185 52.037 -0.212 0.000 0.685 204 A CB 0.578 19.380 19.000 -0.330 0.000 1.285 204 A HN 0.049 nan 8.150 nan 0.000 0.405 205 Y N 1.031 121.481 120.300 0.250 0.000 2.377 205 Y HA 0.367 4.917 4.550 0.000 0.000 0.330 205 Y C 1.040 177.136 175.900 0.327 0.000 1.108 205 Y CA 0.163 58.437 58.100 0.290 0.000 1.308 205 Y CB 1.111 39.730 38.460 0.264 0.000 1.216 205 Y HN 0.476 nan 8.280 nan 0.000 0.518 206 S N 3.304 119.307 115.700 0.506 0.000 2.411 206 S HA 0.114 4.584 4.470 0.000 0.000 0.294 206 S C 0.701 175.549 174.600 0.413 0.000 1.115 206 S CA -0.585 57.886 58.200 0.451 0.000 1.071 206 S CB -0.178 63.258 63.200 0.394 0.000 0.967 206 S HN 0.756 nan 8.310 nan 0.000 0.488 207 H N 1.913 121.130 119.070 0.245 0.000 2.524 207 H HA 0.103 4.659 4.556 0.000 0.000 0.282 207 H C -0.587 174.445 175.328 -0.494 0.000 1.016 207 H CA 0.537 56.604 56.048 0.031 0.000 1.270 207 H CB 0.243 30.085 29.762 0.132 0.000 1.394 207 H HN 0.415 nan 8.280 nan 0.000 0.568 208 F N -0.293 119.794 119.950 0.228 0.000 2.574 208 F HA 0.202 4.729 4.527 0.000 0.000 0.313 208 F C -1.023 174.872 175.800 0.157 0.000 1.130 208 F CA -1.183 56.899 58.000 0.136 0.000 0.936 208 F CB 1.629 40.667 39.000 0.063 0.000 1.219 208 F HN -0.114 nan 8.300 nan 0.000 0.445 209 Y N 2.859 123.211 120.300 0.087 0.000 2.488 209 Y HA 0.345 4.895 4.550 0.000 0.000 0.330 209 Y C -0.495 175.334 175.900 -0.118 0.000 1.013 209 Y CA -1.526 56.577 58.100 0.006 0.000 1.304 209 Y CB 0.717 39.147 38.460 -0.050 0.000 1.098 209 Y HN 0.571 nan 8.280 nan 0.000 0.498 210 D N 3.933 124.116 120.400 -0.362 0.000 2.600 210 D HA 0.449 5.089 4.640 0.000 0.000 0.226 210 D C 0.223 176.148 176.300 -0.626 0.000 1.119 210 D CA 1.145 54.915 54.000 -0.385 0.000 1.051 210 D CB -0.349 40.398 40.800 -0.090 0.000 1.106 210 D HN 0.859 nan 8.370 nan 0.000 0.491 211 G N 0.319 108.469 108.800 -1.083 0.000 2.428 211 G HA2 0.443 4.403 3.960 0.000 0.000 0.305 211 G HA3 0.443 4.403 3.960 0.000 0.000 0.305 211 G C -1.504 172.915 174.900 -0.801 0.000 1.260 211 G CA -0.823 43.761 45.100 -0.861 0.000 0.853 211 G HN 0.140 nan 8.290 nan 0.000 0.480 212 F N -0.514 119.465 119.950 0.048 0.000 2.593 212 F HA 0.676 5.203 4.527 0.000 0.000 0.320 212 F C 1.150 177.100 175.800 0.250 0.000 1.060 212 F CA -0.082 58.032 58.000 0.190 0.000 0.940 212 F CB 2.522 41.597 39.000 0.126 0.000 1.268 212 F HN 0.645 nan 8.300 nan 0.000 0.475 213 A N 0.921 123.950 122.820 0.347 0.000 2.178 213 A HA 0.260 4.580 4.320 0.000 0.000 0.211 213 A C 0.198 177.876 177.584 0.158 0.000 1.157 213 A CA 0.551 52.702 52.037 0.189 0.000 0.780 213 A CB -0.230 18.823 19.000 0.089 0.000 0.828 213 A HN 0.637 nan 8.150 nan 0.000 0.476 214 K N -0.655 119.859 120.400 0.189 0.000 2.498 214 K HA 0.590 4.910 4.320 0.000 0.000 0.254 214 K C -1.657 174.977 176.600 0.057 0.000 0.933 214 K CA -0.656 55.691 56.287 0.101 0.000 0.806 214 K CB 2.841 35.377 32.500 0.059 0.000 1.301 214 K HN -0.097 nan 8.250 nan 0.000 0.432 215 V N 3.181 123.108 119.914 0.021 0.000 2.435 215 V HA 0.313 4.433 4.120 0.000 0.000 0.290 215 V C -2.215 173.851 176.094 -0.048 0.000 1.030 215 V CA -1.989 60.292 62.300 -0.032 0.000 0.881 215 V CB 1.261 33.083 31.823 -0.002 0.000 0.983 215 V HN 0.657 nan 8.190 nan 0.000 0.445 216 P HA 0.295 nan 4.420 nan 0.000 0.271 216 P C -0.790 176.484 177.300 -0.044 0.000 1.233 216 P CA 0.031 63.093 63.100 -0.063 0.000 0.764 216 P CB 0.440 32.089 31.700 -0.085 0.000 0.825 217 L N 3.407 124.613 121.223 -0.029 0.000 2.343 217 L HA 0.321 4.661 4.340 0.000 0.000 0.275 217 L C 1.760 178.618 176.870 -0.019 0.000 1.056 217 L CA -0.805 54.023 54.840 -0.021 0.000 0.804 217 L CB 1.017 43.068 42.059 -0.013 0.000 1.203 217 L HN 0.299 nan 8.230 nan 0.000 0.440 218 K N 0.146 120.536 120.400 -0.017 0.000 2.160 218 K HA -0.160 4.160 4.320 0.000 0.000 0.206 218 K C 1.533 178.126 176.600 -0.012 0.000 1.047 218 K CA 1.978 58.256 56.287 -0.015 0.000 0.930 218 K CB -0.178 32.315 32.500 -0.012 0.000 0.720 218 K HN 0.828 nan 8.250 nan 0.000 0.450 219 T N -1.003 113.545 114.554 -0.010 0.000 3.129 219 T HA 0.028 4.378 4.350 0.000 0.000 0.251 219 T C 0.137 174.832 174.700 -0.009 0.000 1.117 219 T CA -0.267 61.828 62.100 -0.008 0.000 1.034 219 T CB -0.104 68.760 68.868 -0.007 0.000 0.968 219 T HN -0.085 nan 8.240 nan 0.000 0.526 220 D N 1.586 121.980 120.400 -0.011 0.000 2.414 220 D HA 0.507 5.147 4.640 0.000 0.000 0.242 220 D C 1.270 177.564 176.300 -0.009 0.000 1.129 220 D CA 0.097 54.091 54.000 -0.010 0.000 0.885 220 D CB 1.307 42.099 40.800 -0.013 0.000 1.198 220 D HN 0.247 nan 8.370 nan 0.000 0.437 221 A N 4.271 127.087 122.820 -0.008 0.000 1.821 221 A HA -0.125 4.195 4.320 0.000 0.000 0.215 221 A C 0.925 178.505 177.584 -0.007 0.000 1.216 221 A CA 0.900 52.933 52.037 -0.007 0.000 0.615 221 A CB -0.584 18.413 19.000 -0.005 0.000 0.862 221 A HN 0.745 nan 8.150 nan 0.000 0.450 222 N N 0.804 119.501 118.700 -0.007 0.000 2.463 222 N HA 0.189 4.929 4.740 0.000 0.000 0.270 222 N C -1.012 174.492 175.510 -0.009 0.000 1.205 222 N CA 0.180 53.226 53.050 -0.007 0.000 0.974 222 N CB 0.600 39.084 38.487 -0.005 0.000 1.197 222 N HN 0.465 nan 8.380 nan 0.000 0.504 223 D N -1.129 119.265 120.400 -0.011 0.000 2.434 223 D HA -0.019 4.621 4.640 0.000 0.000 0.232 223 D C 0.511 176.803 176.300 -0.014 0.000 1.166 223 D CA 0.229 54.219 54.000 -0.015 0.000 0.830 223 D CB -0.040 40.749 40.800 -0.019 0.000 0.960 223 D HN 0.555 nan 8.370 nan 0.000 0.497 224 Q N -0.098 119.697 119.800 -0.008 0.000 2.297 224 Q HA 0.146 4.486 4.340 0.000 0.000 0.203 224 Q C 2.173 178.171 176.000 -0.003 0.000 0.931 224 Q CA 0.253 56.053 55.803 -0.004 0.000 0.885 224 Q CB 0.352 29.090 28.738 -0.000 0.000 0.991 224 Q HN 0.311 nan 8.270 nan 0.000 0.498 225 I N 0.793 121.360 120.570 -0.005 0.000 2.145 225 I HA -0.250 3.920 4.170 0.000 0.000 0.244 225 I C 1.966 178.081 176.117 -0.004 0.000 1.075 225 I CA 1.691 62.988 61.300 -0.004 0.000 1.332 225 I CB -0.747 37.249 38.000 -0.006 0.000 1.033 225 I HN 0.286 nan 8.210 nan 0.000 0.410 226 G N -0.198 108.594 108.800 -0.013 0.000 3.141 226 G HA2 -0.055 3.905 3.960 0.000 0.000 0.218 226 G HA3 -0.055 3.905 3.960 0.000 0.000 0.218 226 G C 0.234 175.117 174.900 -0.027 0.000 1.170 226 G CA -0.153 44.935 45.100 -0.020 0.000 0.769 226 G HN 0.203 nan 8.290 nan 0.000 0.546 227 D N 0.600 120.993 120.400 -0.012 0.000 2.302 227 D HA 0.547 5.187 4.640 0.000 0.000 0.248 227 D C -0.264 176.068 176.300 0.053 0.000 1.094 227 D CA 0.362 54.363 54.000 0.001 0.000 0.897 227 D CB 1.427 42.232 40.800 0.008 0.000 1.200 227 D HN -0.003 nan 8.370 nan 0.000 0.429 228 S N 1.069 116.839 115.700 0.117 0.000 2.579 228 S HA 0.424 4.895 4.470 0.000 0.000 0.272 228 S C -0.551 174.230 174.600 0.303 0.000 1.141 228 S CA -0.754 57.576 58.200 0.216 0.000 0.843 228 S CB 1.088 64.490 63.200 0.337 0.000 1.122 228 S HN 0.346 nan 8.310 nan 0.000 0.468 229 L N 2.595 123.950 121.223 0.220 0.000 2.367 229 L HA 0.300 4.640 4.340 0.000 0.000 0.275 229 L C -0.302 176.673 176.870 0.175 0.000 1.129 229 L CA -0.414 54.541 54.840 0.192 0.000 0.839 229 L CB 0.126 42.233 42.059 0.080 0.000 1.133 229 L HN 0.712 nan 8.230 nan 0.000 0.453 230 Y N 3.430 123.751 120.300 0.034 0.000 2.610 230 Y HA -0.080 4.470 4.550 0.000 0.000 0.332 230 Y C 1.302 177.053 175.900 -0.247 0.000 1.201 230 Y CA 0.838 58.719 58.100 -0.366 0.000 1.465 230 Y CB 0.645 38.996 38.460 -0.182 0.000 1.283 230 Y HN 0.824 nan 8.280 nan 0.000 0.563 231 S N 0.622 115.631 115.700 -1.151 0.000 2.361 231 S HA -0.258 4.212 4.470 0.000 0.000 0.247 231 S C 0.156 174.691 174.600 -0.109 0.000 1.218 231 S CA 0.816 58.627 58.200 -0.647 0.000 1.502 231 S CB -1.809 61.101 63.200 -0.483 0.000 1.893 231 S HN 1.188 nan 8.310 nan 0.000 0.610 232 A N 1.082 123.845 122.820 -0.095 0.000 2.354 232 A HA 0.765 5.085 4.320 0.000 0.000 0.269 232 A C 0.826 178.371 177.584 -0.065 0.000 1.109 232 A CA -0.145 51.857 52.037 -0.058 0.000 0.800 232 A CB 0.354 19.320 19.000 -0.056 0.000 1.045 232 A HN 0.384 nan 8.150 nan 0.000 0.489 233 M N 0.852 120.324 119.600 -0.214 0.000 2.120 233 M HA 0.143 4.623 4.480 0.000 0.000 0.174 233 M C 1.164 177.336 176.300 -0.214 0.000 1.381 233 M CA 0.661 55.755 55.300 -0.343 0.000 1.196 233 M CB -0.634 31.672 32.600 -0.490 0.000 0.895 233 M HN 0.800 nan 8.290 nan 0.000 0.437 234 T N -0.709 113.703 114.554 -0.235 0.000 2.868 234 T HA 0.261 4.611 4.350 0.000 0.000 0.292 234 T C 1.014 175.608 174.700 -0.175 0.000 1.028 234 T CA -0.892 61.093 62.100 -0.192 0.000 1.059 234 T CB 1.287 70.019 68.868 -0.226 0.000 0.991 234 T HN 0.124 nan 8.240 nan 0.000 0.531 235 V N 1.061 120.894 119.914 -0.134 0.000 2.307 235 V HA -0.089 4.032 4.120 0.000 0.000 0.245 235 V C 1.819 177.825 176.094 -0.146 0.000 1.045 235 V CA 1.796 64.025 62.300 -0.117 0.000 1.024 235 V CB -0.499 31.274 31.823 -0.084 0.000 0.651 235 V HN 0.887 nan 8.190 nan 0.000 0.449 236 D N -1.275 119.026 120.400 -0.164 0.000 2.349 236 D HA 0.055 4.695 4.640 0.000 0.000 0.214 236 D C 0.959 177.108 176.300 -0.251 0.000 1.063 236 D CA 0.447 54.341 54.000 -0.177 0.000 0.847 236 D CB 0.068 40.782 40.800 -0.144 0.000 0.933 236 D HN 0.450 nan 8.370 nan 0.000 0.513 237 D N 0.646 120.827 120.400 -0.366 0.000 4.581 237 D HA -0.311 4.329 4.640 0.000 0.000 0.261 237 D C 0.711 176.465 176.300 -0.910 0.000 0.490 237 D CA 1.708 55.283 54.000 -0.707 0.000 1.265 237 D CB -1.158 39.258 40.800 -0.640 0.000 0.776 237 D HN 0.366 nan 8.370 nan 0.000 0.351 238 F N 1.879 121.786 119.950 -0.073 0.000 2.775 238 F HA 0.545 5.072 4.527 0.000 0.000 0.313 238 F C 1.571 177.407 175.800 0.060 0.000 1.121 238 F CA 0.425 58.425 58.000 0.001 0.000 1.206 238 F CB 1.402 40.402 39.000 0.001 0.000 1.052 238 F HN 0.645 nan 8.300 nan 0.000 0.524 239 G N 0.957 109.790 108.800 0.054 0.000 2.615 239 G HA2 0.055 4.015 3.960 0.000 0.000 0.218 239 G HA3 0.055 4.015 3.960 0.000 0.000 0.218 239 G C -0.936 173.972 174.900 0.014 0.000 1.339 239 G CA -0.600 44.499 45.100 -0.001 0.000 0.884 239 G HN 0.796 nan 8.290 nan 0.000 0.559 240 V N -2.730 117.183 119.914 -0.001 0.000 3.040 240 V HA 0.866 4.986 4.120 0.000 0.000 0.312 240 V C 0.170 176.362 176.094 0.162 0.000 1.115 240 V CA -1.306 61.012 62.300 0.030 0.000 0.998 240 V CB 1.988 33.805 31.823 -0.009 0.000 1.042 240 V HN 1.099 nan 8.190 nan 0.000 0.433 241 L N 2.938 124.301 121.223 0.233 0.000 2.265 241 L HA 0.790 5.130 4.340 0.000 0.000 0.289 241 L C 0.455 177.477 176.870 0.253 0.000 1.033 241 L CA -0.564 54.446 54.840 0.284 0.000 0.814 241 L CB 1.471 43.769 42.059 0.398 0.000 1.203 241 L HN 0.980 nan 8.230 nan 0.000 0.423 242 A N 4.641 127.575 122.820 0.189 0.000 2.260 242 A HA 0.685 5.006 4.320 0.000 0.000 0.308 242 A C -0.409 177.433 177.584 0.431 0.000 1.254 242 A CA -0.403 51.799 52.037 0.275 0.000 0.874 242 A CB 0.888 19.893 19.000 0.009 0.000 1.153 242 A HN 0.435 nan 8.150 nan 0.000 0.527 243 V N 3.730 123.927 119.914 0.472 0.000 2.555 243 V HA 0.794 4.914 4.120 0.000 0.000 0.302 243 V C 0.095 176.397 176.094 0.346 0.000 1.038 243 V CA -0.587 61.928 62.300 0.357 0.000 0.887 243 V CB 1.444 33.411 31.823 0.240 0.000 0.991 243 V HN 1.158 nan 8.190 nan 0.000 0.434 244 R N 2.379 122.966 120.500 0.145 0.000 2.734 244 R HA 0.809 5.149 4.340 0.000 0.000 0.271 244 R C -2.051 174.225 176.300 -0.039 0.000 1.021 244 R CA -0.896 55.200 56.100 -0.005 0.000 0.893 244 R CB 1.886 31.946 30.300 -0.400 0.000 1.244 244 R HN 0.273 nan 8.270 nan 0.000 0.464 245 V N 2.608 122.451 119.914 -0.119 0.000 2.406 245 V HA 0.103 4.223 4.120 0.000 0.000 0.272 245 V C 1.087 177.086 176.094 -0.159 0.000 1.043 245 V CA -0.457 61.671 62.300 -0.287 0.000 0.915 245 V CB 1.495 33.087 31.823 -0.386 0.000 0.988 245 V HN 0.740 nan 8.190 nan 0.000 0.466 246 V N 4.055 123.923 119.914 -0.078 0.000 2.667 246 V HA -0.082 4.038 4.120 0.000 0.000 0.252 246 V C 1.058 177.205 176.094 0.087 0.000 1.065 246 V CA 0.682 63.036 62.300 0.090 0.000 1.083 246 V CB -0.818 31.099 31.823 0.156 0.000 0.692 246 V HN 0.927 nan 8.190 nan 0.000 0.468 247 N N 1.325 119.985 118.700 -0.067 0.000 2.407 247 N HA 0.047 4.787 4.740 0.000 0.000 0.250 247 N C -0.347 175.081 175.510 -0.137 0.000 1.236 247 N CA 0.250 53.246 53.050 -0.091 0.000 0.879 247 N CB 0.041 38.437 38.487 -0.152 0.000 1.088 247 N HN 0.247 nan 8.380 nan 0.000 0.450 248 D N 0.066 120.425 120.400 -0.068 0.000 2.362 248 D HA 0.025 4.665 4.640 0.000 0.000 0.242 248 D C 0.069 176.246 176.300 -0.204 0.000 1.132 248 D CA -0.164 53.775 54.000 -0.102 0.000 0.907 248 D CB 0.229 41.005 40.800 -0.041 0.000 1.195 248 D HN 0.582 nan 8.370 nan 0.000 0.429 249 H N -0.326 118.623 119.070 -0.202 0.000 2.964 249 H HA 0.149 4.705 4.556 0.000 0.000 0.328 249 H C -0.104 175.166 175.328 -0.097 0.000 1.030 249 H CA -0.288 55.654 56.048 -0.175 0.000 1.445 249 H CB 0.053 29.707 29.762 -0.180 0.000 1.449 249 H HN 0.100 nan 8.280 nan 0.000 0.581 250 N N 4.202 122.859 118.700 -0.071 0.000 2.326 250 N HA 0.045 4.785 4.740 0.000 0.000 0.239 250 N C -1.389 174.163 175.510 0.070 0.000 1.301 250 N CA -1.248 51.775 53.050 -0.045 0.000 0.909 250 N CB 0.405 38.895 38.487 0.004 0.000 1.156 250 N HN 0.581 nan 8.380 nan 0.000 0.462 251 P HA -0.070 nan 4.420 nan 0.000 0.221 251 P C 0.223 177.551 177.300 0.046 0.000 1.150 251 P CA 1.185 64.318 63.100 0.055 0.000 0.800 251 P CB 0.142 31.838 31.700 -0.007 0.000 0.787 252 T N -0.679 113.898 114.554 0.039 0.000 2.925 252 T HA 0.330 4.680 4.350 0.000 0.000 0.285 252 T C -0.499 174.258 174.700 0.096 0.000 1.021 252 T CA -0.935 61.197 62.100 0.053 0.000 1.042 252 T CB 0.805 69.694 68.868 0.035 0.000 1.037 252 T HN -0.199 nan 8.240 nan 0.000 0.481 253 K N 3.419 123.876 120.400 0.093 0.000 2.234 253 K HA 0.537 4.857 4.320 0.000 0.000 0.282 253 K C -1.242 175.416 176.600 0.098 0.000 1.039 253 K CA -0.604 55.724 56.287 0.069 0.000 0.928 253 K CB 0.744 33.264 32.500 0.033 0.000 1.039 253 K HN 0.411 nan 8.250 nan 0.000 0.470 254 V N 3.651 123.573 119.914 0.012 0.000 2.417 254 V HA 0.251 4.372 4.120 0.000 0.000 0.291 254 V C -0.352 175.706 176.094 -0.060 0.000 1.024 254 V CA -0.715 61.544 62.300 -0.067 0.000 0.861 254 V CB 1.826 33.552 31.823 -0.163 0.000 0.985 254 V HN 0.853 nan 8.190 nan 0.000 0.436 255 T N 3.706 118.229 114.554 -0.051 0.000 2.794 255 T HA 0.568 4.918 4.350 0.000 0.000 0.280 255 T C -0.176 174.525 174.700 0.001 0.000 0.987 255 T CA -0.359 61.731 62.100 -0.016 0.000 0.993 255 T CB 1.290 70.156 68.868 -0.003 0.000 0.939 255 T HN 0.685 nan 8.240 nan 0.000 0.449 256 S N 2.707 118.440 115.700 0.055 0.000 2.542 256 S HA 0.571 5.041 4.470 0.000 0.000 0.293 256 S C -0.679 173.960 174.600 0.066 0.000 1.089 256 S CA -1.078 57.184 58.200 0.104 0.000 0.961 256 S CB 1.787 65.163 63.200 0.292 0.000 1.062 256 S HN 0.503 nan 8.310 nan 0.000 0.483 257 K N 1.510 121.928 120.400 0.029 0.000 2.323 257 K HA 0.554 4.874 4.320 0.000 0.000 0.259 257 K C -1.409 175.156 176.600 -0.058 0.000 0.947 257 K CA -0.615 55.666 56.287 -0.010 0.000 0.819 257 K CB 1.908 34.398 32.500 -0.016 0.000 1.109 257 K HN 0.341 nan 8.250 nan 0.000 0.429 258 V N 4.396 124.268 119.914 -0.070 0.000 2.318 258 V HA 0.277 4.397 4.120 0.000 0.000 0.271 258 V C 0.035 176.062 176.094 -0.111 0.000 1.030 258 V CA -0.614 61.629 62.300 -0.095 0.000 0.844 258 V CB 0.719 32.511 31.823 -0.052 0.000 1.015 258 V HN 0.608 nan 8.190 nan 0.000 0.460 259 R N 4.797 125.233 120.500 -0.108 0.000 2.221 259 R HA 0.562 4.902 4.340 0.000 0.000 0.327 259 R C -0.663 175.469 176.300 -0.280 0.000 1.033 259 R CA -0.313 55.669 56.100 -0.197 0.000 0.887 259 R CB 1.137 31.386 30.300 -0.085 0.000 1.057 259 R HN 0.616 nan 8.270 nan 0.000 0.455 260 I N 4.623 124.882 120.570 -0.519 0.000 2.312 260 I HA 0.197 4.367 4.170 0.000 0.000 0.290 260 I C -0.728 174.940 176.117 -0.747 0.000 1.008 260 I CA -0.640 60.319 61.300 -0.570 0.000 1.226 260 I CB 0.715 38.384 38.000 -0.551 0.000 1.371 260 I HN 0.433 nan 8.210 nan 0.000 0.468 261 Y N 6.331 126.428 120.300 -0.337 0.000 2.328 261 Y HA 0.476 5.026 4.550 0.000 0.000 0.337 261 Y C 0.246 175.926 175.900 -0.366 0.000 1.008 261 Y CA -0.482 57.446 58.100 -0.287 0.000 1.129 261 Y CB 1.484 39.803 38.460 -0.235 0.000 1.185 261 Y HN 0.476 nan 8.280 nan 0.000 0.476 262 M N 4.457 123.890 119.600 -0.278 0.000 2.268 262 M HA 0.387 4.867 4.480 0.000 0.000 0.344 262 M C -1.089 175.003 176.300 -0.346 0.000 1.106 262 M CA -0.589 54.430 55.300 -0.468 0.000 1.010 262 M CB 1.005 33.355 32.600 -0.417 0.000 1.649 262 M HN 0.622 nan 8.290 nan 0.000 0.443 263 K N 6.651 126.818 120.400 -0.388 0.000 2.545 263 K HA 0.558 4.878 4.320 0.000 0.000 0.252 263 K C -2.777 173.601 176.600 -0.368 0.000 0.948 263 K CA -1.692 54.413 56.287 -0.303 0.000 0.827 263 K CB 1.858 34.231 32.500 -0.211 0.000 1.128 263 K HN 0.228 nan 8.250 nan 0.000 0.429 264 P HA 0.105 nan 4.420 nan 0.000 0.276 264 P C -1.528 175.546 177.300 -0.377 0.000 1.243 264 P CA -0.148 62.536 63.100 -0.693 0.000 0.768 264 P CB 0.632 31.492 31.700 -1.400 0.000 0.856 265 K N 1.270 121.525 120.400 -0.242 0.000 2.395 265 K HA 0.502 4.822 4.320 0.000 0.000 0.247 265 K C -0.687 175.773 176.600 -0.234 0.000 0.973 265 K CA -1.042 55.059 56.287 -0.310 0.000 0.828 265 K CB 0.891 33.088 32.500 -0.506 0.000 1.272 265 K HN 0.385 nan 8.250 nan 0.000 0.439 266 H N -1.548 117.553 119.070 0.051 0.000 2.756 266 H HA -0.118 4.438 4.556 0.000 0.000 0.315 266 H C -0.755 174.619 175.328 0.077 0.000 1.210 266 H CA 0.212 56.295 56.048 0.058 0.000 1.150 266 H CB -1.840 27.963 29.762 0.069 0.000 1.463 266 H HN 0.304 nan 8.280 nan 0.000 0.427 267 V N 0.801 120.779 119.914 0.105 0.000 2.583 267 V HA 0.323 4.443 4.120 0.000 0.000 0.287 267 V C 0.958 177.045 176.094 -0.011 0.000 1.051 267 V CA -0.041 62.312 62.300 0.088 0.000 1.010 267 V CB 1.526 33.340 31.823 -0.016 0.000 0.988 267 V HN 0.378 nan 8.190 nan 0.000 0.478 268 R N 2.704 123.162 120.500 -0.070 0.000 2.628 268 R HA 0.805 5.145 4.340 0.000 0.000 0.288 268 R C -1.301 174.702 176.300 -0.495 0.000 0.980 268 R CA -0.702 55.179 56.100 -0.365 0.000 0.891 268 R CB 2.444 32.443 30.300 -0.501 0.000 1.188 268 R HN 0.682 nan 8.270 nan 0.000 0.450 269 V N -1.450 118.025 119.914 -0.732 0.000 2.789 269 V HA 0.705 4.825 4.120 0.000 0.000 0.311 269 V C -0.983 174.769 176.094 -0.570 0.000 1.073 269 V CA -0.952 61.012 62.300 -0.560 0.000 0.921 269 V CB 2.321 33.623 31.823 -0.869 0.000 1.009 269 V HN 0.679 nan 8.190 nan 0.000 0.426 270 W N 0.420 121.761 121.300 0.068 0.000 2.864 270 W HA 0.557 5.217 4.660 0.000 0.000 0.343 270 W C -0.436 176.265 176.519 0.305 0.000 1.109 270 W CA -0.747 56.714 57.345 0.193 0.000 1.192 270 W CB 1.889 31.495 29.460 0.244 0.000 1.426 270 W HN 1.125 nan 8.180 nan 0.000 0.529 271 C N 2.593 122.194 119.300 0.501 0.000 2.329 271 C HA -0.172 4.288 4.460 0.000 0.000 0.248 271 C C -1.887 173.288 174.990 0.307 0.000 1.015 271 C CA -1.247 57.979 59.018 0.346 0.000 2.869 271 C CB -2.608 25.302 27.740 0.282 0.000 1.688 271 C HN 0.133 nan 8.230 nan 0.000 0.347 272 P HA 0.398 nan 4.420 nan 0.000 0.269 272 P C 0.135 177.446 177.300 0.019 0.000 1.215 272 P CA 0.628 63.825 63.100 0.161 0.000 0.780 272 P CB 0.593 32.372 31.700 0.132 0.000 0.898 273 R N 1.527 121.976 120.500 -0.086 0.000 2.771 273 R HA 0.502 4.842 4.340 0.000 0.000 0.274 273 R C -2.512 173.660 176.300 -0.215 0.000 0.987 273 R CA -2.132 53.877 56.100 -0.151 0.000 0.908 273 R CB 1.247 31.420 30.300 -0.211 0.000 1.213 273 R HN 0.322 nan 8.270 nan 0.000 0.468 274 P HA 0.094 nan 4.420 nan 0.000 0.268 274 P C -2.371 174.707 177.300 -0.370 0.000 1.204 274 P CA -1.055 61.899 63.100 -0.243 0.000 0.768 274 P CB -0.220 31.384 31.700 -0.160 0.000 0.842 275 P HA 0.127 nan 4.420 nan 0.000 0.269 275 P C -0.017 177.101 177.300 -0.303 0.000 1.215 275 P CA -0.263 62.443 63.100 -0.657 0.000 0.780 275 P CB 0.413 31.665 31.700 -0.747 0.000 0.898 276 R N 1.889 122.259 120.500 -0.218 0.000 2.480 276 R HA 0.218 4.558 4.340 0.000 0.000 0.303 276 R C 0.841 177.023 176.300 -0.195 0.000 0.985 276 R CA 0.702 56.677 56.100 -0.208 0.000 1.051 276 R CB -0.680 29.400 30.300 -0.367 0.000 0.935 276 R HN 0.560 nan 8.270 nan 0.000 0.410 277 A N 4.193 126.916 122.820 -0.161 0.000 2.252 277 A HA 0.227 4.547 4.320 0.000 0.000 0.213 277 A C -0.053 177.458 177.584 -0.121 0.000 1.188 277 A CA 0.509 52.470 52.037 -0.127 0.000 0.863 277 A CB 0.185 19.119 19.000 -0.110 0.000 0.893 277 A HN 0.535 nan 8.150 nan 0.000 0.495 278 V N -3.840 115.989 119.914 -0.142 0.000 2.962 278 V HA 0.641 4.761 4.120 0.000 0.000 0.313 278 V C -3.249 172.773 176.094 -0.120 0.000 1.099 278 V CA -3.005 59.229 62.300 -0.110 0.000 0.971 278 V CB 1.498 33.259 31.823 -0.103 0.000 1.028 278 V HN 0.037 nan 8.190 nan 0.000 0.430 279 P HA 0.139 nan 4.420 nan 0.000 0.262 279 P C -0.867 176.479 177.300 0.078 0.000 1.182 279 P CA 0.352 63.456 63.100 0.008 0.000 0.761 279 P CB -0.146 31.598 31.700 0.073 0.000 0.795 280 Y N 1.736 122.122 120.300 0.143 0.000 2.702 280 Y HA 0.003 4.553 4.550 0.000 0.000 0.336 280 Y C 0.748 176.786 175.900 0.230 0.000 1.235 280 Y CA 0.891 59.091 58.100 0.167 0.000 1.492 280 Y CB 0.002 38.534 38.460 0.120 0.000 1.308 280 Y HN 0.370 nan 8.280 nan 0.000 0.589 281 Y N 2.711 123.162 120.300 0.252 0.000 2.662 281 Y HA 0.531 5.081 4.550 0.000 0.000 0.358 281 Y C 0.245 176.217 175.900 0.121 0.000 1.041 281 Y CA -0.081 58.111 58.100 0.154 0.000 1.184 281 Y CB 0.332 38.867 38.460 0.125 0.000 1.114 281 Y HN 0.843 nan 8.280 nan 0.000 0.650 282 G N 4.394 113.128 108.800 -0.110 0.000 2.627 282 G HA2 -0.218 3.742 3.960 0.000 0.000 0.214 282 G HA3 -0.218 3.742 3.960 0.000 0.000 0.214 282 G C -2.128 172.735 174.900 -0.062 0.000 1.331 282 G CA -0.405 44.601 45.100 -0.158 0.000 0.891 282 G HN 0.304 nan 8.290 nan 0.000 0.539 283 P HA 0.198 nan 4.420 nan 0.000 0.224 283 P C 1.468 178.740 177.300 -0.047 0.000 1.157 283 P CA 1.812 64.855 63.100 -0.095 0.000 0.799 283 P CB -0.129 31.500 31.700 -0.119 0.000 0.809 284 G N 0.342 109.146 108.800 0.006 0.000 2.508 284 G HA2 0.262 4.222 3.960 0.000 0.000 0.278 284 G HA3 0.262 4.222 3.960 0.000 0.000 0.278 284 G C 0.876 175.871 174.900 0.159 0.000 1.389 284 G CA 0.134 45.270 45.100 0.059 0.000 1.050 284 G HN 0.056 nan 8.290 nan 0.000 0.522 285 V N -1.971 118.067 119.914 0.206 0.000 3.623 285 V HA 0.150 4.270 4.120 0.000 0.000 0.271 285 V C -0.001 176.203 176.094 0.184 0.000 1.248 285 V CA -0.141 62.317 62.300 0.264 0.000 1.156 285 V CB -1.021 30.977 31.823 0.293 0.000 0.870 285 V HN 0.351 nan 8.190 nan 0.000 0.453 286 D N 2.389 122.870 120.400 0.135 0.000 2.472 286 D HA 0.171 4.811 4.640 0.000 0.000 0.237 286 D C -0.362 176.040 176.300 0.170 0.000 1.141 286 D CA 0.710 54.737 54.000 0.045 0.000 0.875 286 D CB 0.547 41.448 40.800 0.170 0.000 1.192 286 D HN 0.680 nan 8.370 nan 0.000 0.450 287 Y N -0.847 119.546 120.300 0.155 0.000 2.509 287 Y HA 0.573 5.123 4.550 0.000 0.000 0.341 287 Y C 0.832 176.676 175.900 -0.093 0.000 1.038 287 Y CA -1.272 56.866 58.100 0.064 0.000 1.089 287 Y CB 1.575 40.044 38.460 0.016 0.000 1.241 287 Y HN 0.310 nan 8.280 nan 0.000 0.468 288 R N 0.421 120.923 120.500 0.004 0.000 3.275 288 R HA 0.346 4.686 4.340 0.000 0.000 0.154 288 R C -0.532 175.713 176.300 -0.092 0.000 0.843 288 R CA 0.072 56.029 56.100 -0.238 0.000 1.027 288 R CB 0.573 30.370 30.300 -0.837 0.000 1.423 288 R HN 0.819 nan 8.270 nan 0.000 0.530 289 N N -0.069 118.583 118.700 -0.080 0.000 2.902 289 N HA 0.237 4.977 4.740 0.000 0.000 0.268 289 N C -1.343 174.150 175.510 -0.028 0.000 1.450 289 N CA -0.482 52.540 53.050 -0.046 0.000 0.819 289 N CB 1.680 40.138 38.487 -0.048 0.000 1.540 289 N HN 0.233 nan 8.380 nan 0.000 0.545 290 N N 0.625 119.306 118.700 -0.032 0.000 2.758 290 N HA -0.154 4.586 4.740 0.000 0.000 0.248 290 N C 0.139 175.614 175.510 -0.058 0.000 1.076 290 N CA 0.286 53.316 53.050 -0.033 0.000 0.696 290 N CB -1.468 37.010 38.487 -0.015 0.000 0.979 290 N HN 0.489 nan 8.380 nan 0.000 0.550 291 L N 0.120 121.293 121.223 -0.083 0.000 2.693 291 L HA -0.012 4.328 4.340 0.000 0.000 0.242 291 L C 0.714 177.514 176.870 -0.117 0.000 1.157 291 L CA 0.518 55.276 54.840 -0.137 0.000 0.929 291 L CB -0.311 41.638 42.059 -0.184 0.000 1.103 291 L HN 0.142 nan 8.230 nan 0.000 0.430 292 D N -1.376 118.975 120.400 -0.080 0.000 2.863 292 D HA 0.175 4.815 4.640 0.000 0.000 0.323 292 D C -1.546 174.721 176.300 -0.055 0.000 1.286 292 D CA -1.532 52.429 54.000 -0.066 0.000 0.921 292 D CB 0.548 41.318 40.800 -0.051 0.000 1.024 292 D HN 0.027 nan 8.370 nan 0.000 0.505 293 P HA -0.043 nan 4.420 nan 0.000 0.216 293 P C 0.396 177.673 177.300 -0.038 0.000 1.150 293 P CA 0.473 63.542 63.100 -0.051 0.000 0.837 293 P CB 0.402 32.066 31.700 -0.060 0.000 0.786 294 L N -0.100 121.099 121.223 -0.039 0.000 2.305 294 L HA 0.162 4.502 4.340 0.000 0.000 0.281 294 L C 0.805 177.660 176.870 -0.026 0.000 1.085 294 L CA -0.202 54.619 54.840 -0.031 0.000 0.813 294 L CB 0.881 42.920 42.059 -0.033 0.000 1.157 294 L HN -0.195 nan 8.230 nan 0.000 0.436 295 S N 1.491 117.179 115.700 -0.019 0.000 2.584 295 S HA 0.033 4.503 4.470 0.000 0.000 0.270 295 S C 0.053 174.643 174.600 -0.017 0.000 1.346 295 S CA -0.481 57.710 58.200 -0.016 0.000 1.018 295 S CB 0.512 63.706 63.200 -0.011 0.000 0.899 295 S HN 0.596 nan 8.310 nan 0.000 0.542 296 E N 1.021 121.212 120.200 -0.016 0.000 2.316 296 E HA 0.329 4.679 4.350 0.000 0.000 0.275 296 E C -0.591 176.000 176.600 -0.015 0.000 1.029 296 E CA -0.303 56.087 56.400 -0.017 0.000 0.871 296 E CB 0.473 30.164 29.700 -0.016 0.000 1.022 296 E HN 0.323 nan 8.360 nan 0.000 0.418 297 K N 2.512 122.901 120.400 -0.019 0.000 2.543 297 K HA 0.406 4.726 4.320 0.000 0.000 0.255 297 K C -0.855 175.727 176.600 -0.029 0.000 0.934 297 K CA -0.472 55.803 56.287 -0.020 0.000 0.810 297 K CB 1.820 34.310 32.500 -0.018 0.000 1.315 297 K HN 0.545 nan 8.250 nan 0.000 0.433 298 G N 2.894 111.674 108.800 -0.035 0.000 2.398 298 G HA2 0.109 4.069 3.960 0.000 0.000 0.246 298 G HA3 0.109 4.069 3.960 0.000 0.000 0.246 298 G C 0.625 175.487 174.900 -0.063 0.000 1.289 298 G CA -0.322 44.751 45.100 -0.045 0.000 0.869 298 G HN 0.680 nan 8.290 nan 0.000 0.543 299 L N 2.204 123.390 121.223 -0.061 0.000 2.043 299 L HA -0.070 4.270 4.340 0.000 0.000 0.212 299 L C 2.612 179.416 176.870 -0.110 0.000 1.075 299 L CA 2.676 57.474 54.840 -0.072 0.000 0.752 299 L CB -0.412 41.613 42.059 -0.057 0.000 0.891 299 L HN 0.637 nan 8.230 nan 0.000 0.432 300 T N -3.892 110.586 114.554 -0.127 0.000 3.258 300 T HA 0.248 4.598 4.350 0.000 0.000 0.263 300 T C 0.299 174.836 174.700 -0.273 0.000 0.983 300 T CA -0.289 61.693 62.100 -0.198 0.000 0.907 300 T CB -0.743 68.039 68.868 -0.143 0.000 1.096 300 T HN 0.186 nan 8.240 nan 0.000 0.556 301 T N 2.219 116.632 114.554 -0.235 0.000 2.786 301 T HA 0.509 4.859 4.350 0.000 0.000 0.283 301 T C -0.592 173.994 174.700 -0.190 0.000 0.992 301 T CA -0.528 61.455 62.100 -0.194 0.000 0.954 301 T CB 0.641 69.465 68.868 -0.073 0.000 0.934 301 T HN 0.226 nan 8.240 nan 0.000 0.440 302 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 302 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 302 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 302 Y CB 0.000 38.457 38.460 -0.004 0.000 1.050 302 Y HN 0.000 nan 8.280 nan 0.000 0.758