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 1vbc_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 55.802 55.803 -0.001 0.000 1.022 24 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 25 D N -0.681 119.716 120.400 -0.004 0.000 2.599 25 D HA 0.089 4.729 4.640 0.000 0.000 0.249 25 D C -0.199 176.097 176.300 -0.007 0.000 1.313 25 D CA -0.210 53.787 54.000 -0.006 0.000 0.815 25 D CB 0.233 41.029 40.800 -0.007 0.000 1.077 25 D HN 0.381 nan 8.370 nan 0.000 0.492 26 S N -0.201 115.496 115.700 -0.005 0.000 2.603 26 S HA 0.430 4.900 4.470 0.000 0.000 0.268 26 S C 0.486 175.083 174.600 -0.005 0.000 1.317 26 S CA -0.789 57.407 58.200 -0.007 0.000 1.012 26 S CB 1.108 64.304 63.200 -0.006 0.000 0.926 26 S HN 0.216 nan 8.310 nan 0.000 0.539 27 L N 1.465 122.684 121.223 -0.007 0.000 2.466 27 L HA 0.384 4.724 4.340 0.000 0.000 0.257 27 L C -1.957 174.913 176.870 -0.001 0.000 1.189 27 L CA -2.238 52.599 54.840 -0.005 0.000 0.813 27 L CB -0.091 41.963 42.059 -0.009 0.000 1.118 27 L HN 0.509 nan 8.230 nan 0.000 0.471 28 P HA 0.026 nan 4.420 nan 0.000 0.264 28 P C -1.184 176.126 177.300 0.016 0.000 1.193 28 P CA -0.204 62.903 63.100 0.012 0.000 0.763 28 P CB 0.243 31.950 31.700 0.012 0.000 0.810 29 D N 1.232 121.651 120.400 0.032 0.000 2.382 29 D HA 0.096 4.736 4.640 0.000 0.000 0.240 29 D C 0.304 176.639 176.300 0.057 0.000 1.146 29 D CA 0.551 54.575 54.000 0.041 0.000 0.897 29 D CB 0.068 40.930 40.800 0.105 0.000 1.197 29 D HN 0.219 nan 8.370 nan 0.000 0.432 30 T N 1.991 116.568 114.554 0.038 0.000 2.817 30 T HA 0.234 4.584 4.350 0.000 0.000 0.293 30 T C 0.454 175.248 174.700 0.157 0.000 0.964 30 T CA -0.569 61.566 62.100 0.058 0.000 1.085 30 T CB 0.875 69.752 68.868 0.016 0.000 0.921 30 T HN -0.007 nan 8.240 nan 0.000 0.502 31 K N 2.307 122.777 120.400 0.116 0.000 2.205 31 K HA 0.556 4.876 4.320 0.000 0.000 0.279 31 K C -0.012 176.640 176.600 0.087 0.000 1.027 31 K CA -0.575 55.778 56.287 0.109 0.000 0.932 31 K CB 0.748 33.278 32.500 0.049 0.000 1.032 31 K HN 0.716 nan 8.250 nan 0.000 0.466 32 A N 2.706 125.575 122.820 0.082 0.000 2.473 32 A HA 0.217 4.537 4.320 0.000 0.000 0.282 32 A C 0.062 177.663 177.584 0.027 0.000 1.163 32 A CA 0.112 52.184 52.037 0.057 0.000 0.827 32 A CB -0.191 18.838 19.000 0.048 0.000 1.098 32 A HN 0.517 nan 8.150 nan 0.000 0.515 33 S N 2.004 117.720 115.700 0.027 0.000 2.537 33 S HA 0.791 5.261 4.470 0.000 0.000 0.301 33 S C 0.540 175.150 174.600 0.016 0.000 1.092 33 S CA 0.092 58.303 58.200 0.018 0.000 1.048 33 S CB 1.280 64.491 63.200 0.018 0.000 1.053 33 S HN 1.167 nan 8.310 nan 0.000 0.501 34 G N 2.331 111.139 108.800 0.014 0.000 2.990 34 G HA2 0.689 4.649 3.960 0.000 0.000 0.208 34 G HA3 0.689 4.649 3.960 0.000 0.000 0.208 34 G C -2.859 172.051 174.900 0.017 0.000 1.334 34 G CA -1.275 43.834 45.100 0.015 0.000 1.024 34 G HN 0.603 nan 8.290 nan 0.000 0.574 35 P HA 0.477 nan 4.420 nan 0.000 0.272 35 P C -0.786 176.535 177.300 0.034 0.000 1.230 35 P CA -0.040 63.076 63.100 0.026 0.000 0.788 35 P CB 1.311 33.028 31.700 0.029 0.000 0.949 36 A N 1.260 124.105 122.820 0.041 0.000 2.393 36 A HA 0.559 4.879 4.320 0.000 0.000 0.306 36 A C -1.326 176.309 177.584 0.085 0.000 1.050 36 A CA -0.389 51.678 52.037 0.050 0.000 0.724 36 A CB 0.850 19.863 19.000 0.022 0.000 1.248 36 A HN 0.721 nan 8.150 nan 0.000 0.424 37 H N 1.022 120.093 119.070 0.002 0.000 2.651 37 H HA 0.539 5.095 4.556 0.000 0.000 0.252 37 H C -0.292 175.037 175.328 0.002 0.000 1.365 37 H CA 0.579 56.628 56.048 0.002 0.000 1.539 37 H CB 0.644 30.407 29.762 0.001 0.000 1.621 37 H HN 0.925 nan 8.280 nan 0.000 0.526 38 S N 1.750 117.462 115.700 0.020 0.000 2.720 38 S HA 0.369 4.840 4.470 0.000 0.000 0.287 38 S C 0.145 174.744 174.600 -0.001 0.000 1.168 38 S CA -1.064 57.160 58.200 0.040 0.000 0.832 38 S CB 1.966 65.186 63.200 0.034 0.000 1.166 38 S HN 0.479 nan 8.310 nan 0.000 0.493 39 K N 0.225 120.633 120.400 0.013 0.000 2.417 39 K HA 0.208 4.528 4.320 0.000 0.000 0.196 39 K C -0.390 176.209 176.600 -0.002 0.000 1.023 39 K CA 0.180 56.468 56.287 0.002 0.000 1.122 39 K CB 0.076 32.582 32.500 0.011 0.000 0.850 39 K HN 0.572 nan 8.250 nan 0.000 0.521 40 E N 1.519 121.719 120.200 -0.000 0.000 2.152 40 E HA 0.093 4.443 4.350 0.000 0.000 0.285 40 E C -0.662 175.934 176.600 -0.007 0.000 1.043 40 E CA -0.237 56.162 56.400 -0.001 0.000 0.839 40 E CB 1.383 31.084 29.700 0.003 0.000 1.069 40 E HN -0.136 nan 8.360 nan 0.000 0.399 41 V N 5.319 125.228 119.914 -0.008 0.000 2.326 41 V HA 0.113 4.233 4.120 0.000 0.000 0.254 41 V C -1.753 174.337 176.094 -0.007 0.000 1.022 41 V CA -1.118 61.175 62.300 -0.011 0.000 1.074 41 V CB 0.339 32.154 31.823 -0.014 0.000 1.305 41 V HN 0.588 nan 8.190 nan 0.000 0.506 42 P HA -0.134 nan 4.420 nan 0.000 0.219 42 P C 1.692 178.991 177.300 -0.002 0.000 1.146 42 P CA 1.540 64.639 63.100 -0.002 0.000 0.808 42 P CB 0.363 32.063 31.700 0.000 0.000 0.779 43 A N -0.574 122.244 122.820 -0.004 0.000 2.019 43 A HA -0.074 4.246 4.320 0.000 0.000 0.219 43 A C 1.332 178.913 177.584 -0.004 0.000 1.164 43 A CA 0.869 52.903 52.037 -0.004 0.000 0.644 43 A CB -1.037 17.959 19.000 -0.006 0.000 0.805 43 A HN 0.175 nan 8.150 nan 0.000 0.449 44 L N -0.650 120.570 121.223 -0.005 0.000 2.325 44 L HA 0.530 4.870 4.340 0.000 0.000 0.279 44 L C 0.394 177.262 176.870 -0.003 0.000 1.054 44 L CA -0.282 54.555 54.840 -0.005 0.000 0.804 44 L CB 1.690 43.745 42.059 -0.006 0.000 1.200 44 L HN 0.275 nan 8.230 nan 0.000 0.436 45 T N 1.319 115.872 114.554 -0.002 0.000 2.648 45 T HA 0.728 5.078 4.350 0.000 0.000 0.304 45 T C -1.924 172.776 174.700 -0.000 0.000 1.312 45 T CA -0.121 61.979 62.100 -0.000 0.000 1.023 45 T CB 1.760 70.628 68.868 0.001 0.000 1.612 45 T HN 0.610 nan 8.240 nan 0.000 0.487 46 A N 1.808 124.628 122.820 0.001 0.000 2.745 46 A HA 0.552 4.872 4.320 0.000 0.000 0.301 46 A C 1.081 178.666 177.584 0.002 0.000 1.188 46 A CA 0.004 52.042 52.037 0.001 0.000 0.746 46 A CB 0.144 19.145 19.000 0.001 0.000 1.207 46 A HN 1.421 nan 8.150 nan 0.000 0.432 47 V N 0.098 120.013 119.914 0.001 0.000 3.026 47 V HA -0.169 3.951 4.120 0.000 0.000 0.265 47 V C 1.573 177.669 176.094 0.003 0.000 1.121 47 V CA 2.307 64.609 62.300 0.002 0.000 1.142 47 V CB -0.971 30.853 31.823 0.001 0.000 0.730 47 V HN 0.707 nan 8.190 nan 0.000 0.503 48 E N 2.156 122.357 120.200 0.002 0.000 2.130 48 E HA -0.196 4.154 4.350 0.000 0.000 0.196 48 E C 2.412 179.014 176.600 0.004 0.000 0.998 48 E CA 2.252 58.653 56.400 0.003 0.000 0.806 48 E CB -0.900 28.801 29.700 0.002 0.000 0.738 48 E HN 0.941 nan 8.360 nan 0.000 0.459 49 T N -3.348 111.209 114.554 0.005 0.000 2.897 49 T HA -0.070 4.280 4.350 0.000 0.000 0.271 49 T C 1.766 176.471 174.700 0.008 0.000 1.084 49 T CA 1.174 63.278 62.100 0.006 0.000 1.123 49 T CB -0.239 68.633 68.868 0.006 0.000 0.865 49 T HN 0.373 nan 8.240 nan 0.000 0.496 50 G N 0.771 109.576 108.800 0.008 0.000 2.232 50 G HA2 0.047 4.008 3.960 0.000 0.000 0.226 50 G HA3 0.047 4.008 3.960 0.000 0.000 0.226 50 G C 0.258 175.165 174.900 0.011 0.000 0.996 50 G CA -0.126 44.980 45.100 0.010 0.000 0.626 50 G HN 1.202 nan 8.290 nan 0.000 0.509 51 A N -0.002 122.824 122.820 0.010 0.000 2.279 51 A HA 0.808 5.128 4.320 0.000 0.000 0.303 51 A C 0.320 177.909 177.584 0.009 0.000 1.108 51 A CA 0.666 52.709 52.037 0.010 0.000 0.830 51 A CB 0.865 19.871 19.000 0.010 0.000 1.106 51 A HN 0.651 nan 8.150 nan 0.000 0.493 52 T N 2.021 116.580 114.554 0.009 0.000 2.767 52 T HA 0.214 4.564 4.350 0.000 0.000 0.284 52 T C 0.231 174.935 174.700 0.007 0.000 0.973 52 T CA -0.339 61.765 62.100 0.007 0.000 0.996 52 T CB 0.306 69.178 68.868 0.008 0.000 0.927 52 T HN 0.620 nan 8.240 nan 0.000 0.456 53 N N 4.636 123.339 118.700 0.005 0.000 2.414 53 N HA 0.052 4.792 4.740 0.000 0.000 0.268 53 N C -1.895 173.618 175.510 0.005 0.000 1.286 53 N CA -1.469 51.584 53.050 0.004 0.000 0.896 53 N CB 0.687 39.176 38.487 0.003 0.000 1.093 53 N HN 0.294 nan 8.380 nan 0.000 0.480 54 P HA 0.124 nan 4.420 nan 0.000 0.226 54 P C -0.100 177.203 177.300 0.005 0.000 1.758 54 P CA 0.084 63.188 63.100 0.006 0.000 0.896 54 P CB -0.092 31.611 31.700 0.006 0.000 1.784 55 L N 0.093 121.319 121.223 0.005 0.000 2.456 55 L HA 0.645 4.985 4.340 0.000 0.000 0.257 55 L C 0.719 177.592 176.870 0.005 0.000 1.162 55 L CA -0.675 54.168 54.840 0.005 0.000 0.808 55 L CB 0.722 42.783 42.059 0.004 0.000 1.136 55 L HN 0.067 nan 8.230 nan 0.000 0.466 56 A N 0.955 123.779 122.820 0.006 0.000 2.566 56 A HA 0.652 4.972 4.320 0.000 0.000 0.292 56 A C -2.218 175.370 177.584 0.007 0.000 1.112 56 A CA -1.137 50.904 52.037 0.007 0.000 0.707 56 A CB 1.297 20.303 19.000 0.009 0.000 1.302 56 A HN 0.483 nan 8.150 nan 0.000 0.409 57 P HA -0.204 nan 4.420 nan 0.000 0.216 57 P C 1.510 178.816 177.300 0.010 0.000 1.154 57 P CA 2.418 65.522 63.100 0.008 0.000 0.865 57 P CB -0.139 31.566 31.700 0.007 0.000 0.789 58 S N -1.285 114.422 115.700 0.012 0.000 2.500 58 S HA -0.147 4.323 4.470 0.000 0.000 0.239 58 S C 1.481 176.087 174.600 0.011 0.000 0.989 58 S CA 1.162 59.370 58.200 0.014 0.000 0.951 58 S CB -0.961 62.250 63.200 0.018 0.000 0.759 58 S HN 0.149 nan 8.310 nan 0.000 0.523 59 D N 1.712 122.117 120.400 0.008 0.000 2.240 59 D HA 0.011 4.651 4.640 0.000 0.000 0.206 59 D C 1.920 178.222 176.300 0.004 0.000 0.963 59 D CA 1.733 55.737 54.000 0.006 0.000 0.863 59 D CB -0.114 40.689 40.800 0.005 0.000 0.973 59 D HN 0.753 nan 8.370 nan 0.000 0.501 60 T N -1.991 112.566 114.554 0.004 0.000 3.010 60 T HA 0.282 4.632 4.350 0.000 0.000 0.257 60 T C 0.591 175.293 174.700 0.004 0.000 1.020 60 T CA -0.248 61.854 62.100 0.003 0.000 0.938 60 T CB 0.214 69.083 68.868 0.002 0.000 1.049 60 T HN -0.018 nan 8.240 nan 0.000 0.522 61 V N -1.787 118.131 119.914 0.006 0.000 3.147 61 V HA 0.564 4.684 4.120 0.000 0.000 0.306 61 V C -1.336 174.764 176.094 0.010 0.000 1.209 61 V CA -1.510 60.794 62.300 0.007 0.000 1.023 61 V CB 1.967 33.794 31.823 0.007 0.000 1.059 61 V HN 0.168 nan 8.190 nan 0.000 0.435 62 Q N 2.046 121.852 119.800 0.011 0.000 2.286 62 Q HA 0.462 4.802 4.340 0.000 0.000 0.267 62 Q C 0.102 176.110 176.000 0.014 0.000 1.028 62 Q CA 0.138 55.949 55.803 0.013 0.000 0.901 62 Q CB 1.042 29.788 28.738 0.013 0.000 1.183 62 Q HN 0.992 nan 8.270 nan 0.000 0.392 63 T N -0.064 114.501 114.554 0.018 0.000 2.940 63 T HA 0.631 4.981 4.350 0.000 0.000 0.288 63 T C -0.023 174.695 174.700 0.031 0.000 1.033 63 T CA -1.164 60.950 62.100 0.022 0.000 1.033 63 T CB 1.608 70.491 68.868 0.025 0.000 1.079 63 T HN 0.658 nan 8.240 nan 0.000 0.496 64 R N 0.097 120.616 120.500 0.032 0.000 2.541 64 R HA 0.498 4.839 4.340 0.000 0.000 0.254 64 R C -0.491 175.861 176.300 0.088 0.000 1.130 64 R CA -0.852 55.277 56.100 0.049 0.000 1.152 64 R CB 0.130 30.449 30.300 0.031 0.000 1.222 64 R HN 0.740 nan 8.270 nan 0.000 0.579 65 H N 0.394 119.464 119.070 -0.000 0.000 2.782 65 H HA 0.299 4.855 4.556 0.000 0.000 0.285 65 H C -1.231 174.096 175.328 -0.001 0.000 1.093 65 H CA -0.487 55.561 56.048 -0.000 0.000 1.410 65 H CB 0.554 30.316 29.762 -0.000 0.000 1.439 65 H HN 0.343 nan 8.280 nan 0.000 0.469 66 V N 6.764 126.505 119.914 -0.288 0.000 2.398 66 V HA 0.171 4.291 4.120 0.000 0.000 0.286 66 V C -0.165 175.676 176.094 -0.422 0.000 1.026 66 V CA -0.977 61.137 62.300 -0.310 0.000 0.868 66 V CB 1.677 33.423 31.823 -0.128 0.000 0.982 66 V HN 0.570 nan 8.190 nan 0.000 0.443 67 V N 4.694 124.379 119.914 -0.381 0.000 2.389 67 V HA 0.197 4.317 4.120 0.000 0.000 0.264 67 V C 0.283 176.312 176.094 -0.109 0.000 1.049 67 V CA -0.305 61.865 62.300 -0.218 0.000 0.932 67 V CB 1.088 32.828 31.823 -0.138 0.000 1.011 67 V HN 0.929 nan 8.190 nan 0.000 0.475 68 Q N 4.800 124.560 119.800 -0.067 0.000 2.293 68 Q HA 0.245 4.586 4.340 0.000 0.000 0.263 68 Q C 0.912 176.895 176.000 -0.027 0.000 1.002 68 Q CA 0.481 56.259 55.803 -0.041 0.000 0.910 68 Q CB 0.705 29.428 28.738 -0.026 0.000 1.185 68 Q HN 0.577 nan 8.270 nan 0.000 0.401 69 R N 2.809 123.293 120.500 -0.027 0.000 2.254 69 R HA 0.213 4.553 4.340 0.000 0.000 0.193 69 R C 0.019 176.310 176.300 -0.016 0.000 0.929 69 R CA -0.151 55.938 56.100 -0.019 0.000 1.038 69 R CB 0.419 30.708 30.300 -0.020 0.000 1.009 69 R HN 0.458 nan 8.270 nan 0.000 0.512 70 R N 1.675 122.164 120.500 -0.018 0.000 2.638 70 R HA -0.004 4.336 4.340 0.000 0.000 0.268 70 R C 0.237 176.528 176.300 -0.014 0.000 1.006 70 R CA 0.572 56.663 56.100 -0.016 0.000 1.088 70 R CB 0.505 30.795 30.300 -0.017 0.000 0.950 70 R HN 0.054 nan 8.270 nan 0.000 0.419 71 S N 1.492 117.184 115.700 -0.014 0.000 2.599 71 S HA 0.372 4.842 4.470 0.000 0.000 0.287 71 S C 0.004 174.594 174.600 -0.016 0.000 1.105 71 S CA -1.124 57.068 58.200 -0.014 0.000 0.899 71 S CB 1.924 65.117 63.200 -0.012 0.000 1.100 71 S HN 0.645 nan 8.310 nan 0.000 0.482 72 R N 1.645 122.134 120.500 -0.018 0.000 2.752 72 R HA 0.164 4.505 4.340 0.000 0.000 0.279 72 R C 1.597 177.884 176.300 -0.022 0.000 1.212 72 R CA 0.418 56.504 56.100 -0.023 0.000 1.169 72 R CB -0.308 29.975 30.300 -0.028 0.000 1.286 72 R HN 0.822 nan 8.270 nan 0.000 0.564 73 S N 0.493 116.183 115.700 -0.016 0.000 2.383 73 S HA -0.209 4.261 4.470 0.000 0.000 0.229 73 S C 1.696 176.289 174.600 -0.010 0.000 1.030 73 S CA 0.960 59.152 58.200 -0.012 0.000 1.002 73 S CB -0.019 63.175 63.200 -0.010 0.000 0.829 73 S HN 0.409 nan 8.310 nan 0.000 0.467 74 E N 1.219 121.413 120.200 -0.011 0.000 2.347 74 E HA -0.026 4.324 4.350 0.000 0.000 0.196 74 E C 1.195 177.797 176.600 0.003 0.000 1.008 74 E CA 0.936 57.333 56.400 -0.005 0.000 0.852 74 E CB -0.020 29.676 29.700 -0.007 0.000 0.783 74 E HN 0.805 nan 8.360 nan 0.000 0.505 75 S N 0.054 115.744 115.700 -0.017 0.000 2.614 75 S HA 0.009 4.479 4.470 0.000 0.000 0.230 75 S C 0.732 175.294 174.600 -0.063 0.000 0.952 75 S CA -0.282 57.892 58.200 -0.043 0.000 0.949 75 S CB -0.231 62.920 63.200 -0.081 0.000 0.786 75 S HN 0.134 nan 8.310 nan 0.000 0.478 76 T N 0.282 114.819 114.554 -0.028 0.000 2.903 76 T HA 0.265 4.615 4.350 0.000 0.000 0.314 76 T C 1.435 176.130 174.700 -0.008 0.000 1.078 76 T CA -0.712 61.372 62.100 -0.027 0.000 1.114 76 T CB 0.171 69.034 68.868 -0.008 0.000 0.987 76 T HN -0.007 nan 8.240 nan 0.000 0.548 77 I N 0.792 121.350 120.570 -0.020 0.000 2.248 77 I HA -0.144 4.026 4.170 0.000 0.000 0.248 77 I C 2.489 178.731 176.117 0.208 0.000 1.107 77 I CA 1.639 62.972 61.300 0.055 0.000 1.373 77 I CB -1.488 36.497 38.000 -0.026 0.000 1.055 77 I HN 0.830 nan 8.210 nan 0.000 0.418 78 E N 1.138 121.413 120.200 0.126 0.000 2.017 78 E HA -0.142 4.208 4.350 0.000 0.000 0.193 78 E C 2.359 179.021 176.600 0.103 0.000 0.997 78 E CA 1.882 58.359 56.400 0.128 0.000 0.804 78 E CB -0.115 29.628 29.700 0.073 0.000 0.757 78 E HN 0.324 nan 8.360 nan 0.000 0.448 79 S N -0.065 115.672 115.700 0.061 0.000 2.383 79 S HA -0.140 4.330 4.470 0.000 0.000 0.229 79 S C 1.686 176.297 174.600 0.018 0.000 1.030 79 S CA 1.053 59.270 58.200 0.030 0.000 1.002 79 S CB -0.530 62.681 63.200 0.018 0.000 0.829 79 S HN 0.387 nan 8.310 nan 0.000 0.467 80 F N 1.383 121.231 119.950 -0.170 0.000 2.171 80 F HA -0.055 4.472 4.527 0.000 0.000 0.300 80 F C 1.401 176.962 175.800 -0.398 0.000 1.090 80 F CA 1.184 58.984 58.000 -0.332 0.000 1.293 80 F CB -0.257 38.451 39.000 -0.488 0.000 1.013 80 F HN 0.132 nan 8.300 nan 0.000 0.486 81 F N 0.119 120.018 119.950 -0.085 0.000 2.754 81 F HA 0.357 4.885 4.527 0.000 0.000 0.297 81 F C 1.787 177.463 175.800 -0.208 0.000 1.122 81 F CA 0.279 58.150 58.000 -0.216 0.000 1.400 81 F CB -1.067 37.844 39.000 -0.147 0.000 1.117 81 F HN -0.068 nan 8.300 nan 0.000 0.587 82 A N 1.424 124.247 122.820 0.005 0.000 3.076 82 A HA 0.339 4.659 4.320 0.000 0.000 0.269 82 A C 0.381 177.920 177.584 -0.075 0.000 1.916 82 A CA 0.401 52.416 52.037 -0.037 0.000 1.492 82 A CB -1.031 17.956 19.000 -0.022 0.000 1.000 82 A HN 0.341 nan 8.150 nan 0.000 0.615 83 R N -0.119 120.326 120.500 -0.091 0.000 2.579 83 R HA 0.429 4.769 4.340 0.000 0.000 0.260 83 R C -0.038 176.204 176.300 -0.096 0.000 1.103 83 R CA 0.068 56.109 56.100 -0.099 0.000 0.942 83 R CB 1.374 31.603 30.300 -0.118 0.000 1.251 83 R HN 0.530 nan 8.270 nan 0.000 0.450 84 G N 2.074 110.823 108.800 -0.085 0.000 2.372 84 G HA2 0.469 4.430 3.960 0.000 0.000 0.286 84 G HA3 0.469 4.430 3.960 0.000 0.000 0.286 84 G C -0.473 174.456 174.900 0.050 0.000 1.153 84 G CA -0.027 45.043 45.100 -0.050 0.000 0.985 84 G HN 0.598 nan 8.290 nan 0.000 0.429 85 A N 2.585 125.407 122.820 0.005 0.000 2.290 85 A HA 0.472 4.792 4.320 0.000 0.000 0.310 85 A C 0.453 177.990 177.584 -0.078 0.000 1.202 85 A CA -0.540 51.500 52.037 0.005 0.000 0.837 85 A CB 0.785 19.744 19.000 -0.069 0.000 1.139 85 A HN 0.931 nan 8.150 nan 0.000 0.509 86 C N 3.764 122.972 119.300 -0.154 0.000 2.657 86 C HA 0.346 4.807 4.460 0.000 0.000 0.404 86 C C 1.532 176.329 174.990 -0.322 0.000 1.369 86 C CA 0.422 59.120 59.018 -0.533 0.000 1.665 86 C CB -1.504 25.960 27.740 -0.459 0.000 2.453 86 C HN 1.035 nan 8.230 nan 0.000 0.599 87 V N 3.572 123.284 119.914 -0.337 0.000 3.605 87 V HA 0.609 4.729 4.120 0.000 0.000 0.284 87 V C 0.613 176.580 176.094 -0.211 0.000 1.386 87 V CA 0.735 62.938 62.300 -0.163 0.000 1.053 87 V CB -0.844 30.972 31.823 -0.012 0.000 0.857 87 V HN 1.177 nan 8.190 nan 0.000 0.436 88 A N 0.172 122.735 122.820 -0.428 0.000 2.594 88 A HA 0.822 5.142 4.320 0.000 0.000 0.296 88 A C -1.350 175.942 177.584 -0.486 0.000 1.061 88 A CA -0.485 51.211 52.037 -0.569 0.000 0.689 88 A CB 1.380 19.602 19.000 -1.296 0.000 1.280 88 A HN 0.275 nan 8.150 nan 0.000 0.406 89 I N 2.489 122.840 120.570 -0.365 0.000 2.437 89 I HA 0.326 4.496 4.170 0.000 0.000 0.279 89 I C -0.857 175.133 176.117 -0.212 0.000 1.028 89 I CA -0.119 61.031 61.300 -0.250 0.000 1.142 89 I CB 1.224 39.131 38.000 -0.155 0.000 1.266 89 I HN 0.483 nan 8.210 nan 0.000 0.461 90 I N 5.711 126.163 120.570 -0.196 0.000 2.301 90 I HA 0.198 4.368 4.170 0.000 0.000 0.292 90 I C 0.496 176.592 176.117 -0.034 0.000 1.046 90 I CA -0.262 60.978 61.300 -0.100 0.000 1.282 90 I CB 0.853 38.814 38.000 -0.065 0.000 1.409 90 I HN 0.598 nan 8.210 nan 0.000 0.484 91 E N 6.607 126.798 120.200 -0.016 0.000 2.194 91 E HA 0.399 4.749 4.350 0.000 0.000 0.284 91 E C -1.414 175.203 176.600 0.028 0.000 1.035 91 E CA -0.378 56.024 56.400 0.004 0.000 0.836 91 E CB 1.607 31.303 29.700 -0.006 0.000 1.070 91 E HN 0.416 nan 8.360 nan 0.000 0.401 92 V N 5.004 124.950 119.914 0.053 0.000 2.686 92 V HA 0.336 4.456 4.120 0.000 0.000 0.306 92 V C -1.448 174.675 176.094 0.049 0.000 1.065 92 V CA -0.739 61.601 62.300 0.067 0.000 0.894 92 V CB 2.084 33.985 31.823 0.131 0.000 1.004 92 V HN 0.742 nan 8.190 nan 0.000 0.424 93 D N 4.272 124.674 120.400 0.003 0.000 2.228 93 D HA 0.361 5.001 4.640 0.000 0.000 0.247 93 D C -0.649 175.596 176.300 -0.093 0.000 0.995 93 D CA -0.142 53.839 54.000 -0.032 0.000 0.903 93 D CB 1.833 42.607 40.800 -0.043 0.000 1.205 93 D HN 0.669 nan 8.370 nan 0.000 0.459 94 N N 1.185 119.820 118.700 -0.108 0.000 2.524 94 N HA 0.192 4.932 4.740 0.000 0.000 0.261 94 N C -1.128 174.313 175.510 -0.115 0.000 0.998 94 N CA -0.279 52.666 53.050 -0.175 0.000 0.915 94 N CB 1.468 39.843 38.487 -0.187 0.000 1.187 94 N HN 0.523 nan 8.380 nan 0.000 0.507 95 E N 2.025 122.138 120.200 -0.146 0.000 2.454 95 E HA 0.124 4.474 4.350 0.000 0.000 0.279 95 E C -1.245 175.240 176.600 -0.193 0.000 1.029 95 E CA -0.884 55.458 56.400 -0.097 0.000 0.831 95 E CB 1.169 30.817 29.700 -0.087 0.000 1.405 95 E HN 0.259 nan 8.360 nan 0.000 0.463 96 Q N 1.114 120.732 119.800 -0.303 0.000 2.255 96 Q HA 0.116 4.456 4.340 0.000 0.000 0.280 96 Q C -1.937 173.840 176.000 -0.371 0.000 1.068 96 Q CA -1.454 53.931 55.803 -0.696 0.000 0.911 96 Q CB 0.304 28.711 28.738 -0.552 0.000 1.157 96 Q HN 0.232 nan 8.270 nan 0.000 0.380 97 P HA -0.045 nan 4.420 nan 0.000 0.263 97 P C -0.331 176.924 177.300 -0.076 0.000 1.247 97 P CA 0.226 63.258 63.100 -0.113 0.000 0.876 97 P CB 0.205 31.917 31.700 0.020 0.000 0.928 98 T N -0.649 113.867 114.554 -0.064 0.000 2.865 98 T HA 0.187 4.537 4.350 0.000 0.000 0.302 98 T C 0.965 175.667 174.700 0.002 0.000 1.078 98 T CA -0.094 61.984 62.100 -0.036 0.000 0.942 98 T CB 0.298 69.142 68.868 -0.039 0.000 1.387 98 T HN 0.132 nan 8.240 nan 0.000 0.557 99 T N 0.354 114.913 114.554 0.007 0.000 3.186 99 T HA 0.245 4.595 4.350 0.000 0.000 0.257 99 T C 0.546 175.261 174.700 0.024 0.000 1.029 99 T CA -0.728 61.386 62.100 0.023 0.000 0.916 99 T CB -0.669 68.211 68.868 0.020 0.000 1.041 99 T HN 0.661 nan 8.240 nan 0.000 0.562 100 R N -0.419 120.091 120.500 0.018 0.000 3.018 100 R HA 0.803 5.143 4.340 0.000 0.000 0.243 100 R C -0.602 175.707 176.300 0.016 0.000 1.315 100 R CA -0.857 55.252 56.100 0.016 0.000 1.039 100 R CB 0.473 30.777 30.300 0.007 0.000 1.315 100 R HN 0.006 nan 8.270 nan 0.000 0.492 101 A N 1.271 124.096 122.820 0.009 0.000 2.537 101 A HA 0.181 4.501 4.320 0.000 0.000 0.260 101 A C -0.328 177.249 177.584 -0.012 0.000 1.082 101 A CA 0.281 52.318 52.037 0.000 0.000 0.765 101 A CB -0.081 18.916 19.000 -0.005 0.000 1.019 101 A HN 0.614 nan 8.150 nan 0.000 0.507 102 Q N 0.913 120.701 119.800 -0.020 0.000 2.605 102 Q HA 0.451 4.791 4.340 0.000 0.000 0.296 102 Q C -0.841 175.122 176.000 -0.060 0.000 1.056 102 Q CA -0.853 54.931 55.803 -0.032 0.000 0.778 102 Q CB 1.983 30.706 28.738 -0.024 0.000 1.497 102 Q HN 0.668 nan 8.270 nan 0.000 0.443 103 K N 1.030 121.394 120.400 -0.059 0.000 3.109 103 K HA 0.302 4.622 4.320 0.000 0.000 0.214 103 K C 0.653 177.226 176.600 -0.045 0.000 1.196 103 K CA 0.027 56.270 56.287 -0.073 0.000 1.115 103 K CB 0.293 32.765 32.500 -0.046 0.000 1.103 103 K HN 0.361 nan 8.250 nan 0.000 0.467 104 L N 0.677 121.888 121.223 -0.020 0.000 2.275 104 L HA 0.002 4.342 4.340 0.000 0.000 0.215 104 L C 0.466 177.455 176.870 0.197 0.000 1.119 104 L CA 1.002 55.841 54.840 -0.001 0.000 0.790 104 L CB -0.227 41.797 42.059 -0.057 0.000 0.919 104 L HN 0.301 nan 8.230 nan 0.000 0.443 105 F N -1.834 118.193 119.950 0.128 0.000 2.631 105 F HA 0.791 5.318 4.527 0.000 0.000 0.308 105 F C -0.794 175.124 175.800 0.197 0.000 1.097 105 F CA -1.228 56.890 58.000 0.196 0.000 0.952 105 F CB 1.006 40.227 39.000 0.369 0.000 1.307 105 F HN -0.292 nan 8.300 nan 0.000 0.450 106 A N 3.731 126.700 122.820 0.248 0.000 2.469 106 A HA 0.921 5.241 4.320 0.000 0.000 0.299 106 A C -1.364 176.391 177.584 0.285 0.000 1.098 106 A CA -1.030 51.074 52.037 0.113 0.000 0.737 106 A CB 1.888 20.950 19.000 0.103 0.000 1.312 106 A HN 0.889 nan 8.150 nan 0.000 0.414 107 M N 0.620 120.345 119.600 0.210 0.000 2.457 107 M HA 0.469 4.949 4.480 0.000 0.000 0.300 107 M C -1.564 174.903 176.300 0.279 0.000 1.141 107 M CA 0.039 55.490 55.300 0.252 0.000 0.901 107 M CB 2.427 35.148 32.600 0.200 0.000 1.687 107 M HN 0.793 nan 8.290 nan 0.000 0.449 108 W N 3.942 125.290 121.300 0.080 0.000 2.830 108 W HA 0.492 5.152 4.660 0.000 0.000 0.335 108 W C -1.026 175.529 176.519 0.060 0.000 1.043 108 W CA -0.611 56.769 57.345 0.058 0.000 1.239 108 W CB 1.084 30.581 29.460 0.062 0.000 1.378 108 W HN 0.464 nan 8.180 nan 0.000 0.456 109 R N 6.309 126.516 120.500 -0.487 0.000 2.404 109 R HA 0.159 4.499 4.340 0.000 0.000 0.315 109 R C -0.093 175.499 176.300 -1.179 0.000 1.032 109 R CA -0.245 55.511 56.100 -0.574 0.000 0.992 109 R CB 0.060 30.156 30.300 -0.340 0.000 0.959 109 R HN 0.615 nan 8.270 nan 0.000 0.428 110 I N 1.963 121.963 120.570 -0.951 0.000 2.618 110 I HA -0.029 4.141 4.170 0.000 0.000 0.284 110 I C 1.159 176.948 176.117 -0.547 0.000 1.146 110 I CA 1.083 61.724 61.300 -1.099 0.000 1.425 110 I CB 0.522 38.265 38.000 -0.429 0.000 1.383 110 I HN 0.479 nan 8.210 nan 0.000 0.562 111 T N 4.405 118.722 114.554 -0.395 0.000 2.827 111 T HA 0.298 4.648 4.350 0.000 0.000 0.328 111 T C -0.066 174.662 174.700 0.046 0.000 1.598 111 T CA -0.600 61.397 62.100 -0.173 0.000 1.043 111 T CB 0.692 69.431 68.868 -0.215 0.000 1.447 111 T HN 0.437 nan 8.240 nan 0.000 0.491 112 Y N 1.419 121.734 120.300 0.026 0.000 2.457 112 Y HA 0.536 5.086 4.550 0.000 0.000 0.263 112 Y C 1.570 177.443 175.900 -0.044 0.000 1.164 112 Y CA -0.171 57.925 58.100 -0.007 0.000 1.274 112 Y CB -0.239 38.178 38.460 -0.071 0.000 1.097 112 Y HN 0.450 nan 8.280 nan 0.000 0.523 113 K N 0.463 120.831 120.400 -0.053 0.000 2.426 113 K HA -0.021 4.300 4.320 0.000 0.000 0.193 113 K C 0.320 176.894 176.600 -0.044 0.000 1.028 113 K CA 0.604 56.847 56.287 -0.074 0.000 1.047 113 K CB 0.111 32.484 32.500 -0.211 0.000 0.821 113 K HN 0.301 nan 8.250 nan 0.000 0.513 114 D N 0.849 121.273 120.400 0.040 0.000 2.269 114 D HA -0.039 4.601 4.640 0.000 0.000 0.208 114 D C 0.547 176.862 176.300 0.025 0.000 0.963 114 D CA 0.932 54.964 54.000 0.054 0.000 0.864 114 D CB 0.284 41.171 40.800 0.144 0.000 0.936 114 D HN -0.011 nan 8.370 nan 0.000 0.505 115 T N -0.772 113.794 114.554 0.021 0.000 2.952 115 T HA 0.325 4.675 4.350 0.000 0.000 0.286 115 T C 1.551 176.259 174.700 0.013 0.000 1.024 115 T CA -0.654 61.452 62.100 0.010 0.000 1.029 115 T CB 2.471 71.334 68.868 -0.008 0.000 1.094 115 T HN -0.153 nan 8.240 nan 0.000 0.515 116 V N 0.220 120.165 119.914 0.052 0.000 3.085 116 V HA 0.096 4.216 4.120 0.000 0.000 0.245 116 V C 1.943 178.119 176.094 0.136 0.000 1.114 116 V CA 0.486 62.858 62.300 0.119 0.000 1.108 116 V CB -0.721 31.247 31.823 0.241 0.000 0.798 116 V HN 0.744 nan 8.190 nan 0.000 0.471 117 Q N 0.339 120.187 119.800 0.081 0.000 1.993 117 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 117 Q C 2.285 178.312 176.000 0.046 0.000 0.984 117 Q CA 2.231 58.073 55.803 0.065 0.000 0.837 117 Q CB -0.372 28.381 28.738 0.025 0.000 0.902 117 Q HN 0.583 nan 8.270 nan 0.000 0.423 118 L N 1.154 122.377 121.223 0.000 0.000 2.083 118 L HA -0.176 4.164 4.340 0.000 0.000 0.209 118 L C 2.408 179.243 176.870 -0.059 0.000 1.083 118 L CA 1.684 56.505 54.840 -0.033 0.000 0.752 118 L CB -0.499 41.510 42.059 -0.083 0.000 0.899 118 L HN 0.095 nan 8.230 nan 0.000 0.433 119 R N -0.554 119.913 120.500 -0.055 0.000 2.119 119 R HA -0.254 4.086 4.340 0.000 0.000 0.246 119 R C 2.564 178.882 176.300 0.030 0.000 1.146 119 R CA 2.088 58.129 56.100 -0.099 0.000 0.962 119 R CB -0.306 29.944 30.300 -0.084 0.000 0.863 119 R HN 0.384 nan 8.270 nan 0.000 0.442 120 R N 0.375 120.991 120.500 0.194 0.000 2.092 120 R HA -0.097 4.243 4.340 0.000 0.000 0.231 120 R C 2.034 178.543 176.300 0.348 0.000 1.119 120 R CA 1.676 57.947 56.100 0.285 0.000 0.970 120 R CB 0.069 30.535 30.300 0.276 0.000 0.864 120 R HN 0.193 nan 8.270 nan 0.000 0.440 121 K N 0.256 120.874 120.400 0.363 0.000 2.001 121 K HA -0.111 4.209 4.320 0.000 0.000 0.208 121 K C 2.102 179.152 176.600 0.750 0.000 1.048 121 K CA 1.353 57.978 56.287 0.565 0.000 0.932 121 K CB -0.178 32.438 32.500 0.193 0.000 0.715 121 K HN 0.161 nan 8.250 nan 0.000 0.437 122 L N 1.229 122.744 121.223 0.486 0.000 2.127 122 L HA -0.194 4.146 4.340 0.000 0.000 0.211 122 L C 1.913 178.918 176.870 0.226 0.000 1.089 122 L CA 1.253 56.253 54.840 0.267 0.000 0.757 122 L CB -0.255 41.502 42.059 -0.502 0.000 0.899 122 L HN 0.250 nan 8.230 nan 0.000 0.434 123 E N -0.741 119.560 120.200 0.167 0.000 2.516 123 E HA -0.135 4.215 4.350 0.000 0.000 0.199 123 E C 1.693 178.456 176.600 0.272 0.000 1.069 123 E CA 0.236 56.832 56.400 0.327 0.000 0.876 123 E CB 0.040 29.932 29.700 0.320 0.000 0.843 123 E HN 0.393 nan 8.360 nan 0.000 0.530 124 F N -0.050 119.890 119.950 -0.017 0.000 2.494 124 F HA -0.068 4.459 4.527 0.000 0.000 0.298 124 F C 0.358 175.709 175.800 -0.748 0.000 1.106 124 F CA 0.812 58.531 58.000 -0.469 0.000 1.452 124 F CB 0.160 38.625 39.000 -0.891 0.000 1.085 124 F HN -0.111 nan 8.300 nan 0.000 0.569 125 F N -2.084 118.181 119.950 0.524 0.000 2.563 125 F HA 0.312 4.839 4.527 0.000 0.000 0.316 125 F C 1.181 177.258 175.800 0.462 0.000 1.076 125 F CA -1.142 57.120 58.000 0.436 0.000 0.921 125 F CB 0.800 40.072 39.000 0.452 0.000 1.209 125 F HN -0.459 nan 8.300 nan 0.000 0.462 126 T N -0.477 114.295 114.554 0.365 0.000 2.851 126 T HA -0.032 4.318 4.350 0.000 0.000 0.262 126 T C -0.399 174.181 174.700 -0.200 0.000 1.043 126 T CA 1.398 63.519 62.100 0.034 0.000 1.140 126 T CB -0.215 68.374 68.868 -0.465 0.000 0.872 126 T HN 0.297 nan 8.240 nan 0.000 0.446 127 Y N 1.133 121.601 120.300 0.280 0.000 2.485 127 Y HA 0.613 5.163 4.550 0.000 0.000 0.345 127 Y C 0.122 176.168 175.900 0.243 0.000 0.998 127 Y CA -1.730 56.466 58.100 0.161 0.000 1.059 127 Y CB 1.795 40.371 38.460 0.193 0.000 1.234 127 Y HN 0.032 nan 8.280 nan 0.000 0.461 128 S N 2.208 118.087 115.700 0.299 0.000 2.556 128 S HA 0.814 5.284 4.470 0.000 0.000 0.271 128 S C -1.349 173.365 174.600 0.190 0.000 1.135 128 S CA -1.162 57.250 58.200 0.354 0.000 0.858 128 S CB 2.731 66.235 63.200 0.506 0.000 1.114 128 S HN 0.743 nan 8.310 nan 0.000 0.468 129 R N 1.038 121.600 120.500 0.104 0.000 2.515 129 R HA 0.688 5.029 4.340 0.000 0.000 0.291 129 R C -1.894 174.355 176.300 -0.084 0.000 1.046 129 R CA -0.665 55.253 56.100 -0.303 0.000 0.914 129 R CB 0.951 31.095 30.300 -0.259 0.000 1.191 129 R HN 0.805 nan 8.270 nan 0.000 0.435 130 F N -0.375 119.650 119.950 0.125 0.000 2.773 130 F HA 0.483 5.010 4.527 0.000 0.000 0.314 130 F C -1.355 174.593 175.800 0.247 0.000 1.160 130 F CA -1.387 56.703 58.000 0.151 0.000 0.920 130 F CB 0.845 39.889 39.000 0.073 0.000 1.323 130 F HN 0.167 nan 8.300 nan 0.000 0.457 131 D N 1.462 122.134 120.400 0.454 0.000 2.225 131 D HA 0.470 5.110 4.640 0.000 0.000 0.249 131 D C -1.001 175.484 176.300 0.309 0.000 1.052 131 D CA -0.050 54.154 54.000 0.339 0.000 0.909 131 D CB 1.996 42.949 40.800 0.255 0.000 1.186 131 D HN 0.629 nan 8.370 nan 0.000 0.431 132 M N 1.506 121.250 119.600 0.240 0.000 2.243 132 M HA 0.183 4.663 4.480 0.000 0.000 0.324 132 M C -0.779 175.536 176.300 0.024 0.000 1.031 132 M CA -0.383 54.977 55.300 0.100 0.000 0.949 132 M CB 1.600 34.284 32.600 0.139 0.000 1.615 132 M HN 0.145 nan 8.290 nan 0.000 0.430 133 E N 3.960 124.090 120.200 -0.116 0.000 2.156 133 E HA 0.350 4.700 4.350 0.000 0.000 0.279 133 E C -1.745 174.725 176.600 -0.217 0.000 0.965 133 E CA -0.321 56.034 56.400 -0.074 0.000 0.789 133 E CB 0.847 30.495 29.700 -0.086 0.000 1.098 133 E HN 0.656 nan 8.360 nan 0.000 0.397 134 F N 2.133 122.008 119.950 -0.126 0.000 2.426 134 F HA 0.287 4.814 4.527 0.000 0.000 0.348 134 F C 0.078 175.647 175.800 -0.384 0.000 1.124 134 F CA -0.391 57.427 58.000 -0.303 0.000 1.008 134 F CB 2.113 40.895 39.000 -0.362 0.000 1.139 134 F HN 0.182 nan 8.300 nan 0.000 0.452 135 T N 4.434 118.830 114.554 -0.263 0.000 2.792 135 T HA 0.488 4.838 4.350 0.000 0.000 0.280 135 T C -0.881 173.668 174.700 -0.251 0.000 0.990 135 T CA -0.491 61.508 62.100 -0.168 0.000 0.960 135 T CB 0.454 69.280 68.868 -0.070 0.000 0.939 135 T HN 0.130 nan 8.240 nan 0.000 0.439 136 F N 1.930 121.899 119.950 0.031 0.000 2.332 136 F HA 0.440 4.967 4.527 0.000 0.000 0.368 136 F C 0.173 175.861 175.800 -0.187 0.000 1.110 136 F CA -1.143 56.819 58.000 -0.063 0.000 1.087 136 F CB 0.940 39.845 39.000 -0.158 0.000 1.235 136 F HN 0.198 nan 8.300 nan 0.000 0.470 137 V N 5.209 125.163 119.914 0.067 0.000 2.353 137 V HA 0.224 4.344 4.120 0.000 0.000 0.264 137 V C 0.011 176.023 176.094 -0.137 0.000 1.049 137 V CA -0.600 61.668 62.300 -0.052 0.000 0.896 137 V CB 0.860 32.715 31.823 0.052 0.000 1.025 137 V HN 0.465 nan 8.190 nan 0.000 0.475 138 V N 5.438 125.159 119.914 -0.321 0.000 2.407 138 V HA 0.543 4.663 4.120 0.000 0.000 0.278 138 V C 0.481 176.522 176.094 -0.088 0.000 1.037 138 V CA -0.226 61.891 62.300 -0.306 0.000 0.900 138 V CB 1.749 33.208 31.823 -0.607 0.000 0.983 138 V HN 0.989 nan 8.190 nan 0.000 0.459 139 T N 2.089 116.659 114.554 0.027 0.000 2.876 139 T HA 0.912 5.262 4.350 0.000 0.000 0.289 139 T C -0.460 174.378 174.700 0.230 0.000 1.014 139 T CA -0.540 61.674 62.100 0.191 0.000 0.986 139 T CB 2.164 71.080 68.868 0.079 0.000 1.021 139 T HN 1.014 nan 8.240 nan 0.000 0.458 140 A N 2.452 125.419 122.820 0.245 0.000 2.532 140 A HA 0.964 5.285 4.320 0.000 0.000 0.290 140 A C -1.002 176.494 177.584 -0.146 0.000 1.143 140 A CA -1.007 51.003 52.037 -0.045 0.000 0.728 140 A CB 1.589 20.413 19.000 -0.293 0.000 1.317 140 A HN 1.226 nan 8.150 nan 0.000 0.414 141 N N -0.924 117.644 118.700 -0.220 0.000 3.046 141 N HA 0.436 5.176 4.740 0.000 0.000 0.243 141 N C -1.844 173.495 175.510 -0.286 0.000 1.452 141 N CA -0.520 52.367 53.050 -0.272 0.000 0.882 141 N CB 0.687 39.122 38.487 -0.087 0.000 1.425 141 N HN 0.263 nan 8.380 nan 0.000 0.517 142 F N 0.659 120.609 119.950 -0.001 0.000 2.420 142 F HA 0.357 4.884 4.527 0.000 0.000 0.352 142 F C 2.021 177.824 175.800 0.006 0.000 1.108 142 F CA -0.259 57.744 58.000 0.004 0.000 1.162 142 F CB 1.288 40.298 39.000 0.018 0.000 1.118 142 F HN 0.500 nan 8.300 nan 0.000 0.510 143 T N 1.516 116.196 114.554 0.210 0.000 2.732 143 T HA -0.052 4.298 4.350 0.000 0.000 0.261 143 T C 0.638 175.394 174.700 0.092 0.000 1.040 143 T CA 0.941 63.108 62.100 0.111 0.000 1.145 143 T CB -0.130 68.783 68.868 0.076 0.000 0.866 143 T HN 0.351 nan 8.240 nan 0.000 0.427 144 N N 0.618 119.371 118.700 0.089 0.000 2.430 144 N HA 0.500 5.240 4.740 0.000 0.000 0.292 144 N C 1.035 176.558 175.510 0.022 0.000 1.051 144 N CA 0.034 53.108 53.050 0.041 0.000 0.917 144 N CB 1.615 40.112 38.487 0.017 0.000 1.164 144 N HN 0.150 nan 8.380 nan 0.000 0.484 145 A N 2.641 125.469 122.820 0.013 0.000 1.929 145 A HA -0.222 4.098 4.320 0.000 0.000 0.221 145 A C 0.550 178.113 177.584 -0.035 0.000 1.211 145 A CA 1.675 53.712 52.037 -0.000 0.000 0.657 145 A CB -0.472 18.528 19.000 0.000 0.000 0.827 145 A HN 0.900 nan 8.150 nan 0.000 0.462 146 N N -2.870 115.799 118.700 -0.052 0.000 4.430 146 N HA 0.165 4.905 4.740 0.000 0.000 0.181 146 N C -1.868 173.584 175.510 -0.098 0.000 1.061 146 N CA -0.303 52.692 53.050 -0.092 0.000 1.089 146 N CB 0.500 38.945 38.487 -0.070 0.000 1.586 146 N HN 0.184 nan 8.380 nan 0.000 0.881 147 N N 1.925 120.544 118.700 -0.135 0.000 2.699 147 N HA 0.366 5.106 4.740 0.000 0.000 0.317 147 N C 0.381 175.761 175.510 -0.217 0.000 1.661 147 N CA 0.469 53.440 53.050 -0.133 0.000 0.979 147 N CB 1.273 39.708 38.487 -0.086 0.000 1.329 147 N HN 0.830 nan 8.380 nan 0.000 0.497 148 G N 0.072 108.670 108.800 -0.337 0.000 2.593 148 G HA2 -0.248 3.713 3.960 0.000 0.000 0.237 148 G HA3 -0.248 3.713 3.960 0.000 0.000 0.237 148 G C -0.735 173.601 174.900 -0.940 0.000 1.312 148 G CA -0.359 44.368 45.100 -0.621 0.000 0.896 148 G HN 0.391 nan 8.290 nan 0.000 0.574 149 H N -0.832 118.152 119.070 -0.144 0.000 3.747 149 H HA 0.851 5.407 4.556 0.000 0.000 0.343 149 H C 0.475 175.826 175.328 0.039 0.000 1.692 149 H CA 0.111 56.072 56.048 -0.145 0.000 1.262 149 H CB 0.988 30.715 29.762 -0.057 0.000 1.557 149 H HN 1.605 nan 8.280 nan 0.000 0.722 150 A N 0.885 123.907 122.820 0.335 0.000 2.449 150 A HA 0.564 4.884 4.320 0.000 0.000 0.302 150 A C -0.731 176.933 177.584 0.133 0.000 1.048 150 A CA -0.617 51.539 52.037 0.197 0.000 0.708 150 A CB 0.989 20.118 19.000 0.214 0.000 1.274 150 A HN 0.424 nan 8.150 nan 0.000 0.410 151 L N 1.154 122.411 121.223 0.057 0.000 2.453 151 L HA 0.206 4.547 4.340 0.000 0.000 0.261 151 L C 0.736 177.613 176.870 0.010 0.000 1.179 151 L CA -0.799 54.063 54.840 0.037 0.000 0.813 151 L CB 0.401 42.468 42.059 0.013 0.000 1.110 151 L HN 0.835 nan 8.230 nan 0.000 0.466 152 N N 1.722 120.434 118.700 0.020 0.000 2.294 152 N HA -0.083 4.657 4.740 0.000 0.000 0.263 152 N C -0.709 174.797 175.510 -0.006 0.000 1.281 152 N CA 0.570 53.634 53.050 0.023 0.000 0.846 152 N CB 0.305 38.831 38.487 0.065 0.000 1.061 152 N HN 0.419 nan 8.380 nan 0.000 0.478 153 Q N 1.285 121.063 119.800 -0.037 0.000 2.267 153 Q HA 0.362 4.702 4.340 0.000 0.000 0.255 153 Q C -0.698 175.262 176.000 -0.068 0.000 0.923 153 Q CA -0.676 55.049 55.803 -0.130 0.000 0.925 153 Q CB 1.398 29.941 28.738 -0.325 0.000 1.195 153 Q HN 0.310 nan 8.270 nan 0.000 0.417 154 V N 3.778 123.624 119.914 -0.114 0.000 2.394 154 V HA 0.252 4.372 4.120 0.000 0.000 0.282 154 V C -0.886 175.165 176.094 -0.072 0.000 1.031 154 V CA -0.619 61.695 62.300 0.024 0.000 0.881 154 V CB 0.261 32.130 31.823 0.077 0.000 0.982 154 V HN 0.597 nan 8.190 nan 0.000 0.451 155 Y N 2.852 123.272 120.300 0.200 0.000 2.342 155 Y HA 0.518 5.068 4.550 0.000 0.000 0.334 155 Y C 0.391 176.320 175.900 0.049 0.000 1.067 155 Y CA -0.470 57.718 58.100 0.147 0.000 1.128 155 Y CB 1.255 39.832 38.460 0.195 0.000 1.200 155 Y HN 0.550 nan 8.280 nan 0.000 0.464 156 Q N 3.949 123.774 119.800 0.041 0.000 2.357 156 Q HA 0.500 4.840 4.340 0.000 0.000 0.266 156 Q C -1.556 174.390 176.000 -0.091 0.000 1.021 156 Q CA -0.404 55.242 55.803 -0.263 0.000 0.784 156 Q CB 0.794 29.336 28.738 -0.326 0.000 1.243 156 Q HN 0.751 nan 8.270 nan 0.000 0.465 157 I N 5.076 125.540 120.570 -0.177 0.000 2.307 157 I HA 0.287 4.457 4.170 0.000 0.000 0.289 157 I C -0.175 175.901 176.117 -0.068 0.000 1.021 157 I CA -0.348 60.887 61.300 -0.107 0.000 1.224 157 I CB 1.162 38.950 38.000 -0.353 0.000 1.376 157 I HN 0.585 nan 8.210 nan 0.000 0.470 158 M N 7.478 127.126 119.600 0.079 0.000 2.205 158 M HA 0.335 4.815 4.480 0.000 0.000 0.344 158 M C -1.236 175.112 176.300 0.080 0.000 1.085 158 M CA -0.689 54.638 55.300 0.045 0.000 1.001 158 M CB 1.365 33.974 32.600 0.014 0.000 1.626 158 M HN 0.472 nan 8.290 nan 0.000 0.442 159 Y N 6.680 126.943 120.300 -0.062 0.000 2.393 159 Y HA 0.445 4.995 4.550 0.000 0.000 0.338 159 Y C -1.210 174.642 175.900 -0.080 0.000 1.029 159 Y CA -0.796 57.267 58.100 -0.061 0.000 1.239 159 Y CB 0.286 38.710 38.460 -0.059 0.000 1.170 159 Y HN 0.612 nan 8.280 nan 0.000 0.515 160 I N 10.206 130.573 120.570 -0.339 0.000 2.371 160 I HA 0.293 4.463 4.170 0.000 0.000 0.282 160 I C -2.322 173.399 176.117 -0.660 0.000 1.031 160 I CA -2.155 58.865 61.300 -0.468 0.000 1.180 160 I CB 0.980 38.812 38.000 -0.280 0.000 1.336 160 I HN 0.462 nan 8.210 nan 0.000 0.467 161 P HA 0.185 nan 4.420 nan 0.000 0.272 161 P C -2.491 174.641 177.300 -0.279 0.000 1.223 161 P CA -1.624 61.106 63.100 -0.617 0.000 0.784 161 P CB -0.379 31.032 31.700 -0.480 0.000 0.923 162 P HA 0.065 nan 4.420 nan 0.000 0.262 162 P C 1.010 178.244 177.300 -0.110 0.000 1.199 162 P CA 1.109 64.137 63.100 -0.120 0.000 0.763 162 P CB -0.186 31.458 31.700 -0.094 0.000 0.790 163 G N 2.167 110.904 108.800 -0.105 0.000 2.436 163 G HA2 -0.099 3.861 3.960 0.000 0.000 0.204 163 G HA3 -0.099 3.861 3.960 0.000 0.000 0.204 163 G C 0.342 175.185 174.900 -0.095 0.000 1.026 163 G CA -0.016 45.032 45.100 -0.087 0.000 0.658 163 G HN 0.817 nan 8.290 nan 0.000 0.499 164 A N 2.010 124.752 122.820 -0.130 0.000 2.445 164 A HA 0.623 4.943 4.320 0.000 0.000 0.242 164 A C -1.668 175.828 177.584 -0.146 0.000 1.075 164 A CA -0.255 51.697 52.037 -0.142 0.000 0.777 164 A CB -0.229 18.653 19.000 -0.195 0.000 1.013 164 A HN 0.285 nan 8.150 nan 0.000 0.493 165 P HA 0.169 nan 4.420 nan 0.000 0.267 165 P C -0.001 177.152 177.300 -0.244 0.000 1.209 165 P CA 0.212 63.222 63.100 -0.150 0.000 0.763 165 P CB 0.155 31.793 31.700 -0.103 0.000 0.816 166 T N 1.921 116.360 114.554 -0.192 0.000 2.794 166 T HA 0.347 4.697 4.350 0.000 0.000 0.296 166 T C -2.365 172.175 174.700 -0.267 0.000 0.949 166 T CA -2.267 59.704 62.100 -0.214 0.000 1.101 166 T CB -0.128 68.680 68.868 -0.099 0.000 0.905 166 T HN 0.168 nan 8.240 nan 0.000 0.516 167 P HA 0.132 nan 4.420 nan 0.000 0.262 167 P C 0.387 177.550 177.300 -0.227 0.000 1.182 167 P CA -0.316 62.458 63.100 -0.544 0.000 0.761 167 P CB 0.585 31.690 31.700 -0.992 0.000 0.795 168 K N 0.223 120.552 120.400 -0.119 0.000 2.308 168 K HA 0.131 4.451 4.320 0.000 0.000 0.197 168 K C 0.922 177.656 176.600 0.222 0.000 1.049 168 K CA 0.584 56.946 56.287 0.125 0.000 0.991 168 K CB 0.162 32.720 32.500 0.097 0.000 0.836 168 K HN 0.376 nan 8.250 nan 0.000 0.500 169 S N 0.759 116.460 115.700 0.001 0.000 2.536 169 S HA 0.253 4.724 4.470 0.000 0.000 0.298 169 S C 0.617 175.187 174.600 -0.049 0.000 1.083 169 S CA -0.977 57.287 58.200 0.106 0.000 0.995 169 S CB 0.702 63.935 63.200 0.055 0.000 1.058 169 S HN 0.382 nan 8.310 nan 0.000 0.488 170 W N 3.217 124.569 121.300 0.087 0.000 2.392 170 W HA 0.001 4.662 4.660 0.000 0.000 0.279 170 W C -0.016 176.330 176.519 -0.288 0.000 1.225 170 W CA 1.490 58.799 57.345 -0.059 0.000 1.233 170 W CB -0.430 29.075 29.460 0.075 0.000 1.122 170 W HN 0.666 nan 8.180 nan 0.000 0.561 171 D N 1.672 121.327 120.400 -1.241 0.000 2.772 171 D HA 0.035 4.675 4.640 0.000 0.000 0.272 171 D C -0.144 175.942 176.300 -0.356 0.000 1.314 171 D CA -0.247 53.107 54.000 -1.077 0.000 0.835 171 D CB -0.270 39.592 40.800 -1.563 0.000 1.080 171 D HN 0.054 nan 8.370 nan 0.000 0.482 172 D N -1.162 119.203 120.400 -0.058 0.000 2.433 172 D HA -0.062 4.578 4.640 0.000 0.000 0.255 172 D C 1.627 177.942 176.300 0.025 0.000 1.226 172 D CA -0.533 53.465 54.000 -0.003 0.000 1.015 172 D CB 0.029 40.806 40.800 -0.040 0.000 1.091 172 D HN 0.191 nan 8.370 nan 0.000 0.527 173 Y N -1.421 118.854 120.300 -0.042 0.000 2.315 173 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 173 Y C 2.180 178.032 175.900 -0.080 0.000 1.154 173 Y CA 1.931 60.004 58.100 -0.044 0.000 1.229 173 Y CB -1.613 36.815 38.460 -0.055 0.000 0.980 173 Y HN 0.401 nan 8.280 nan 0.000 0.540 174 T N -3.142 110.754 114.554 -1.097 0.000 2.759 174 T HA -0.283 4.067 4.350 0.000 0.000 0.269 174 T C 1.333 175.711 174.700 -0.537 0.000 1.042 174 T CA 1.394 62.943 62.100 -0.918 0.000 1.140 174 T CB -1.233 67.028 68.868 -1.011 0.000 0.864 174 T HN 0.631 nan 8.240 nan 0.000 0.455 175 W N 2.168 123.298 121.300 -0.283 0.000 2.538 175 W HA 0.095 4.755 4.660 0.000 0.000 0.254 175 W C 2.590 179.070 176.519 -0.066 0.000 1.249 175 W CA 0.121 57.372 57.345 -0.156 0.000 1.253 175 W CB -0.504 28.862 29.460 -0.157 0.000 1.130 175 W HN 0.357 nan 8.180 nan 0.000 0.618 176 Q N -0.402 119.455 119.800 0.094 0.000 2.297 176 Q HA -0.180 4.160 4.340 0.000 0.000 0.208 176 Q C 1.386 177.439 176.000 0.089 0.000 0.981 176 Q CA 1.577 57.438 55.803 0.097 0.000 0.876 176 Q CB -0.458 28.330 28.738 0.082 0.000 0.921 176 Q HN 0.060 nan 8.270 nan 0.000 0.446 177 T N -0.086 114.491 114.554 0.038 0.000 3.852 177 T HA -0.214 4.136 4.350 0.000 0.000 0.361 177 T C 1.002 175.727 174.700 0.041 0.000 0.759 177 T CA 0.502 62.618 62.100 0.028 0.000 1.899 177 T CB -1.204 67.720 68.868 0.093 0.000 1.822 177 T HN 0.656 nan 8.240 nan 0.000 0.778 178 S N -1.081 114.638 115.700 0.030 0.000 2.442 178 S HA -0.046 4.425 4.470 0.000 0.000 0.236 178 S C 1.728 176.344 174.600 0.027 0.000 1.007 178 S CA 1.478 59.699 58.200 0.035 0.000 0.965 178 S CB 0.123 63.341 63.200 0.031 0.000 0.773 178 S HN 0.668 nan 8.310 nan 0.000 0.504 179 S N 0.295 116.001 115.700 0.010 0.000 2.653 179 S HA 0.306 4.776 4.470 0.000 0.000 0.259 179 S C -0.167 174.432 174.600 -0.002 0.000 1.076 179 S CA -0.637 57.566 58.200 0.006 0.000 1.051 179 S CB -0.098 63.098 63.200 -0.006 0.000 0.994 179 S HN 0.379 nan 8.310 nan 0.000 0.552 180 N N 3.687 122.371 118.700 -0.026 0.000 2.518 180 N HA 0.297 5.037 4.740 0.000 0.000 0.266 180 N C -2.891 172.636 175.510 0.028 0.000 1.196 180 N CA -1.207 51.820 53.050 -0.039 0.000 0.947 180 N CB 0.030 38.454 38.487 -0.105 0.000 1.098 180 N HN 0.133 nan 8.380 nan 0.000 0.450 181 P HA 0.111 nan 4.420 nan 0.000 0.267 181 P C -0.754 176.589 177.300 0.071 0.000 1.209 181 P CA 0.117 63.278 63.100 0.102 0.000 0.763 181 P CB 0.598 32.386 31.700 0.146 0.000 0.816 182 S N 2.781 118.508 115.700 0.044 0.000 2.500 182 S HA 0.571 5.041 4.470 0.000 0.000 0.301 182 S C -0.085 174.460 174.600 -0.091 0.000 1.092 182 S CA -0.613 57.559 58.200 -0.046 0.000 1.030 182 S CB 0.762 63.911 63.200 -0.085 0.000 1.031 182 S HN 0.272 nan 8.310 nan 0.000 0.483 183 I N 2.826 123.271 120.570 -0.209 0.000 2.377 183 I HA 0.375 4.545 4.170 0.000 0.000 0.293 183 I C -1.208 174.697 176.117 -0.353 0.000 0.987 183 I CA -0.462 60.734 61.300 -0.174 0.000 1.185 183 I CB 1.054 38.939 38.000 -0.191 0.000 1.341 183 I HN 0.507 nan 8.210 nan 0.000 0.455 184 F N 6.694 126.695 119.950 0.084 0.000 2.293 184 F HA 0.267 4.795 4.527 0.000 0.000 0.370 184 F C -0.147 175.733 175.800 0.134 0.000 1.090 184 F CA -0.510 57.552 58.000 0.103 0.000 1.133 184 F CB 0.344 39.384 39.000 0.067 0.000 1.360 184 F HN 0.308 nan 8.300 nan 0.000 0.489 185 Y N 2.280 122.693 120.300 0.187 0.000 2.323 185 Y HA 0.484 5.034 4.550 0.000 0.000 0.331 185 Y C 0.003 176.062 175.900 0.265 0.000 1.092 185 Y CA -0.566 57.638 58.100 0.174 0.000 1.150 185 Y CB 1.065 39.574 38.460 0.081 0.000 1.200 185 Y HN 0.362 nan 8.280 nan 0.000 0.472 186 T N 7.059 121.190 114.554 -0.705 0.000 2.758 186 T HA 0.133 4.483 4.350 0.000 0.000 0.285 186 T C -1.139 173.222 174.700 -0.566 0.000 0.981 186 T CA -0.307 61.557 62.100 -0.392 0.000 0.965 186 T CB -0.047 68.704 68.868 -0.195 0.000 0.927 186 T HN 0.552 nan 8.240 nan 0.000 0.448 187 Y N 2.427 122.657 120.300 -0.116 0.000 2.810 187 Y HA 0.250 4.800 4.550 0.000 0.000 0.332 187 Y C 1.493 177.394 175.900 0.002 0.000 1.243 187 Y CA 1.962 60.121 58.100 0.098 0.000 1.537 187 Y CB 0.023 38.629 38.460 0.244 0.000 1.265 187 Y HN 0.973 nan 8.280 nan 0.000 0.572 188 G N 2.510 111.065 108.800 -0.407 0.000 2.284 188 G HA2 -0.240 3.720 3.960 0.000 0.000 0.230 188 G HA3 -0.240 3.720 3.960 0.000 0.000 0.230 188 G C 0.361 175.186 174.900 -0.124 0.000 1.021 188 G CA -0.029 44.934 45.100 -0.228 0.000 0.619 188 G HN 1.243 nan 8.290 nan 0.000 0.510 189 A N 0.769 123.501 122.820 -0.145 0.000 2.386 189 A HA 0.803 5.123 4.320 0.000 0.000 0.246 189 A C 1.194 178.821 177.584 0.072 0.000 1.089 189 A CA 1.082 53.073 52.037 -0.076 0.000 0.790 189 A CB 0.112 19.000 19.000 -0.187 0.000 1.042 189 A HN 2.200 nan 8.150 nan 0.000 0.497 190 A N 1.880 124.744 122.820 0.075 0.000 2.565 190 A HA 0.464 4.784 4.320 0.000 0.000 0.237 190 A C -1.953 175.752 177.584 0.202 0.000 1.053 190 A CA -0.754 51.340 52.037 0.094 0.000 0.755 190 A CB -0.953 18.084 19.000 0.061 0.000 0.980 190 A HN 0.659 nan 8.150 nan 0.000 0.506 191 P HA 0.129 nan 4.420 nan 0.000 0.261 191 P C 0.137 177.526 177.300 0.148 0.000 1.165 191 P CA 0.789 63.934 63.100 0.075 0.000 0.759 191 P CB 0.135 31.817 31.700 -0.031 0.000 0.772 192 A N 3.817 126.731 122.820 0.157 0.000 2.531 192 A HA 0.298 4.619 4.320 0.000 0.000 0.236 192 A C 0.583 178.375 177.584 0.346 0.000 1.062 192 A CA 0.372 52.584 52.037 0.292 0.000 0.760 192 A CB -0.333 18.813 19.000 0.244 0.000 0.995 192 A HN 0.645 nan 8.150 nan 0.000 0.501 193 R N 0.789 121.465 120.500 0.293 0.000 2.584 193 R HA 0.660 5.000 4.340 0.000 0.000 0.276 193 R C -1.311 175.128 176.300 0.231 0.000 1.046 193 R CA -0.402 55.839 56.100 0.234 0.000 0.906 193 R CB 1.129 31.506 30.300 0.128 0.000 1.215 193 R HN 1.031 nan 8.270 nan 0.000 0.449 194 I N -0.728 119.988 120.570 0.244 0.000 3.006 194 I HA 0.635 4.805 4.170 0.000 0.000 0.306 194 I C -1.006 175.226 176.117 0.191 0.000 1.250 194 I CA -0.761 60.664 61.300 0.209 0.000 0.996 194 I CB 2.804 40.939 38.000 0.225 0.000 1.261 194 I HN 0.408 nan 8.210 nan 0.000 0.442 195 S N 1.927 117.720 115.700 0.155 0.000 2.537 195 S HA 0.821 5.291 4.470 0.000 0.000 0.301 195 S C -0.650 174.040 174.600 0.151 0.000 1.092 195 S CA -0.685 57.603 58.200 0.147 0.000 1.048 195 S CB 2.099 65.371 63.200 0.119 0.000 1.053 195 S HN 0.477 nan 8.310 nan 0.000 0.501 196 V N 4.158 124.172 119.914 0.166 0.000 2.588 196 V HA 0.463 4.583 4.120 0.000 0.000 0.304 196 V C -2.227 173.955 176.094 0.147 0.000 1.042 196 V CA -1.960 60.422 62.300 0.137 0.000 0.877 196 V CB 1.930 33.838 31.823 0.143 0.000 0.996 196 V HN 0.655 nan 8.190 nan 0.000 0.425 197 P HA 0.091 nan 4.420 nan 0.000 0.277 197 P C -0.866 176.523 177.300 0.148 0.000 1.276 197 P CA -0.361 62.826 63.100 0.145 0.000 0.788 197 P CB 0.385 32.151 31.700 0.111 0.000 1.114 198 Y N 1.342 121.677 120.300 0.057 0.000 2.730 198 Y HA 0.166 4.716 4.550 0.000 0.000 0.354 198 Y C 0.855 176.741 175.900 -0.024 0.000 1.139 198 Y CA -0.249 57.827 58.100 -0.040 0.000 1.516 198 Y CB -0.554 37.818 38.460 -0.148 0.000 1.204 198 Y HN 0.062 nan 8.280 nan 0.000 0.520 199 V N 3.778 123.419 119.914 -0.455 0.000 3.331 199 V HA 0.451 4.571 4.120 0.000 0.000 0.332 199 V C 1.003 176.906 176.094 -0.317 0.000 1.341 199 V CA 0.079 62.203 62.300 -0.292 0.000 1.218 199 V CB -0.895 30.915 31.823 -0.022 0.000 1.152 199 V HN 0.853 nan 8.190 nan 0.000 0.445 200 G N 0.109 108.338 108.800 -0.953 0.000 2.483 200 G HA2 0.425 4.385 3.960 0.000 0.000 0.248 200 G HA3 0.425 4.385 3.960 0.000 0.000 0.248 200 G C 0.480 175.275 174.900 -0.174 0.000 1.248 200 G CA -0.616 44.242 45.100 -0.403 0.000 0.838 200 G HN 0.401 nan 8.290 nan 0.000 0.566 201 L N 0.690 121.895 121.223 -0.029 0.000 2.622 201 L HA 0.179 4.519 4.340 0.000 0.000 0.233 201 L C 1.567 178.429 176.870 -0.013 0.000 1.156 201 L CA 0.559 55.382 54.840 -0.028 0.000 0.866 201 L CB -0.661 41.373 42.059 -0.042 0.000 0.980 201 L HN 0.577 nan 8.230 nan 0.000 0.448 202 A N -0.435 122.394 122.820 0.016 0.000 2.437 202 A HA 0.433 4.753 4.320 0.000 0.000 0.288 202 A C 0.268 177.881 177.584 0.048 0.000 1.201 202 A CA -0.607 51.436 52.037 0.011 0.000 0.795 202 A CB 0.590 19.589 19.000 -0.002 0.000 1.359 202 A HN 0.101 nan 8.150 nan 0.000 0.435 203 N N -0.348 118.316 118.700 -0.061 0.000 2.512 203 N HA 0.343 5.083 4.740 0.000 0.000 0.183 203 N C 0.027 175.367 175.510 -0.283 0.000 1.073 203 N CA 1.141 54.104 53.050 -0.145 0.000 0.911 203 N CB 0.228 38.583 38.487 -0.221 0.000 0.964 203 N HN 0.841 nan 8.380 nan 0.000 0.447 204 A N -0.520 122.190 122.820 -0.183 0.000 2.574 204 A HA 0.468 4.788 4.320 0.000 0.000 0.297 204 A C -1.655 175.982 177.584 0.088 0.000 1.062 204 A CA -0.746 51.178 52.037 -0.187 0.000 0.686 204 A CB 0.567 19.409 19.000 -0.264 0.000 1.285 204 A HN 0.046 nan 8.150 nan 0.000 0.403 205 Y N 1.270 121.718 120.300 0.247 0.000 2.544 205 Y HA 0.283 4.833 4.550 0.000 0.000 0.330 205 Y C 1.074 177.105 175.900 0.218 0.000 1.136 205 Y CA 0.229 58.478 58.100 0.249 0.000 1.417 205 Y CB 0.741 39.342 38.460 0.235 0.000 1.229 205 Y HN 0.485 nan 8.280 nan 0.000 0.532 206 S N 3.620 119.562 115.700 0.404 0.000 2.416 206 S HA 0.089 4.559 4.470 0.000 0.000 0.287 206 S C 0.711 175.508 174.600 0.328 0.000 1.139 206 S CA -0.580 57.837 58.200 0.362 0.000 1.058 206 S CB -0.125 63.280 63.200 0.340 0.000 0.967 206 S HN 0.746 nan 8.310 nan 0.000 0.495 207 H N 1.741 120.992 119.070 0.302 0.000 2.495 207 H HA 0.118 4.674 4.556 0.000 0.000 0.287 207 H C -0.569 174.580 175.328 -0.298 0.000 1.033 207 H CA 0.566 56.688 56.048 0.123 0.000 1.307 207 H CB 0.220 30.106 29.762 0.208 0.000 1.401 207 H HN 0.420 nan 8.280 nan 0.000 0.555 208 F N -0.453 119.625 119.950 0.214 0.000 2.581 208 F HA 0.209 4.736 4.527 0.000 0.000 0.311 208 F C -1.048 174.838 175.800 0.142 0.000 1.113 208 F CA -1.246 56.831 58.000 0.128 0.000 0.935 208 F CB 1.525 40.564 39.000 0.066 0.000 1.232 208 F HN -0.121 nan 8.300 nan 0.000 0.445 209 Y N 2.701 123.045 120.300 0.073 0.000 2.526 209 Y HA 0.352 4.902 4.550 0.000 0.000 0.328 209 Y C -0.394 175.414 175.900 -0.154 0.000 0.995 209 Y CA -1.543 56.548 58.100 -0.015 0.000 1.304 209 Y CB 0.752 39.173 38.460 -0.066 0.000 1.096 209 Y HN 0.587 nan 8.280 nan 0.000 0.499 210 D N 3.995 124.182 120.400 -0.355 0.000 2.597 210 D HA 0.434 5.075 4.640 0.000 0.000 0.228 210 D C 0.225 176.123 176.300 -0.671 0.000 1.120 210 D CA 1.115 54.866 54.000 -0.415 0.000 1.083 210 D CB -0.378 40.346 40.800 -0.127 0.000 1.116 210 D HN 0.849 nan 8.370 nan 0.000 0.487 211 G N 0.309 108.445 108.800 -1.106 0.000 2.494 211 G HA2 0.482 4.442 3.960 0.000 0.000 0.308 211 G HA3 0.482 4.442 3.960 0.000 0.000 0.308 211 G C -1.517 172.880 174.900 -0.840 0.000 1.263 211 G CA -0.791 43.752 45.100 -0.930 0.000 0.840 211 G HN 0.146 nan 8.290 nan 0.000 0.479 212 F N -0.748 119.203 119.950 0.002 0.000 2.613 212 F HA 0.674 5.201 4.527 0.000 0.000 0.314 212 F C 1.103 177.048 175.800 0.241 0.000 1.075 212 F CA -0.044 58.053 58.000 0.161 0.000 0.945 212 F CB 2.449 41.512 39.000 0.106 0.000 1.310 212 F HN 0.666 nan 8.300 nan 0.000 0.467 213 A N 0.961 123.991 122.820 0.349 0.000 2.081 213 A HA 0.227 4.547 4.320 0.000 0.000 0.214 213 A C 0.290 177.966 177.584 0.153 0.000 1.158 213 A CA 0.675 52.826 52.037 0.190 0.000 0.724 213 A CB -0.168 18.885 19.000 0.089 0.000 0.826 213 A HN 0.626 nan 8.150 nan 0.000 0.463 214 K N -0.867 119.633 120.400 0.167 0.000 2.435 214 K HA 0.662 4.982 4.320 0.000 0.000 0.251 214 K C -1.647 174.975 176.600 0.037 0.000 0.954 214 K CA -0.772 55.565 56.287 0.084 0.000 0.820 214 K CB 2.715 35.241 32.500 0.044 0.000 1.292 214 K HN -0.116 nan 8.250 nan 0.000 0.436 215 V N 2.470 122.385 119.914 0.002 0.000 2.448 215 V HA 0.298 4.418 4.120 0.000 0.000 0.295 215 V C -2.366 173.694 176.094 -0.057 0.000 1.025 215 V CA -2.056 60.214 62.300 -0.050 0.000 0.859 215 V CB 1.429 33.243 31.823 -0.014 0.000 0.988 215 V HN 0.681 nan 8.190 nan 0.000 0.431 216 P HA 0.230 nan 4.420 nan 0.000 0.270 216 P C -0.674 176.598 177.300 -0.046 0.000 1.242 216 P CA 0.141 63.202 63.100 -0.066 0.000 0.768 216 P CB 0.340 31.989 31.700 -0.084 0.000 0.820 217 L N 3.750 124.955 121.223 -0.030 0.000 2.334 217 L HA 0.265 4.605 4.340 0.000 0.000 0.277 217 L C 1.780 178.638 176.870 -0.020 0.000 1.075 217 L CA -0.747 54.080 54.840 -0.022 0.000 0.804 217 L CB 1.005 43.056 42.059 -0.014 0.000 1.174 217 L HN 0.337 nan 8.230 nan 0.000 0.438 218 K N 0.354 120.743 120.400 -0.017 0.000 2.089 218 K HA -0.180 4.140 4.320 0.000 0.000 0.210 218 K C 1.647 178.239 176.600 -0.012 0.000 1.048 218 K CA 2.084 58.363 56.287 -0.015 0.000 0.926 218 K CB -0.302 32.191 32.500 -0.012 0.000 0.714 218 K HN 0.821 nan 8.250 nan 0.000 0.448 219 T N -0.265 114.282 114.554 -0.010 0.000 3.163 219 T HA -0.038 4.312 4.350 0.000 0.000 0.260 219 T C 0.272 174.967 174.700 -0.009 0.000 1.156 219 T CA 0.130 62.225 62.100 -0.008 0.000 1.072 219 T CB -0.267 68.597 68.868 -0.007 0.000 0.937 219 T HN -0.018 nan 8.240 nan 0.000 0.528 220 D N 1.346 121.740 120.400 -0.011 0.000 2.414 220 D HA 0.462 5.103 4.640 0.000 0.000 0.242 220 D C 1.316 177.610 176.300 -0.010 0.000 1.129 220 D CA 0.178 54.172 54.000 -0.011 0.000 0.885 220 D CB 1.303 42.095 40.800 -0.014 0.000 1.198 220 D HN 0.235 nan 8.370 nan 0.000 0.437 221 A N 4.098 126.913 122.820 -0.008 0.000 1.828 221 A HA -0.141 4.179 4.320 0.000 0.000 0.215 221 A C 0.940 178.520 177.584 -0.007 0.000 1.203 221 A CA 1.082 53.115 52.037 -0.007 0.000 0.614 221 A CB -0.427 18.570 19.000 -0.006 0.000 0.844 221 A HN 0.736 nan 8.150 nan 0.000 0.445 222 N N 0.252 118.948 118.700 -0.007 0.000 2.477 222 N HA 0.264 5.004 4.740 0.000 0.000 0.284 222 N C -1.032 174.472 175.510 -0.010 0.000 1.182 222 N CA 0.006 53.051 53.050 -0.007 0.000 0.949 222 N CB 0.769 39.253 38.487 -0.005 0.000 1.204 222 N HN 0.353 nan 8.380 nan 0.000 0.526 223 D N -1.319 119.074 120.400 -0.011 0.000 2.319 223 D HA -0.036 4.604 4.640 0.000 0.000 0.230 223 D C 0.578 176.868 176.300 -0.016 0.000 1.094 223 D CA 0.459 54.449 54.000 -0.017 0.000 0.856 223 D CB -0.020 40.770 40.800 -0.018 0.000 0.915 223 D HN 0.590 nan 8.370 nan 0.000 0.517 224 Q N -0.120 119.674 119.800 -0.010 0.000 2.349 224 Q HA 0.215 4.555 4.340 0.000 0.000 0.209 224 Q C 2.151 178.148 176.000 -0.005 0.000 0.920 224 Q CA 0.048 55.848 55.803 -0.005 0.000 0.901 224 Q CB 0.354 29.092 28.738 -0.001 0.000 1.021 224 Q HN 0.259 nan 8.270 nan 0.000 0.519 225 I N 1.002 121.567 120.570 -0.007 0.000 2.113 225 I HA -0.282 3.888 4.170 0.000 0.000 0.242 225 I C 1.911 178.023 176.117 -0.008 0.000 1.057 225 I CA 1.621 62.916 61.300 -0.007 0.000 1.314 225 I CB -0.419 37.575 38.000 -0.008 0.000 1.022 225 I HN 0.309 nan 8.210 nan 0.000 0.408 226 G N -0.658 108.132 108.800 -0.017 0.000 3.284 226 G HA2 -0.033 3.927 3.960 0.000 0.000 0.236 226 G HA3 -0.033 3.927 3.960 0.000 0.000 0.236 226 G C -0.049 174.830 174.900 -0.036 0.000 1.158 226 G CA -0.176 44.909 45.100 -0.025 0.000 0.774 226 G HN 0.199 nan 8.290 nan 0.000 0.545 227 D N 0.386 120.774 120.400 -0.020 0.000 2.256 227 D HA 0.583 5.223 4.640 0.000 0.000 0.250 227 D C -0.239 176.083 176.300 0.037 0.000 1.093 227 D CA 0.226 54.219 54.000 -0.011 0.000 0.882 227 D CB 1.325 42.124 40.800 -0.001 0.000 1.185 227 D HN -0.040 nan 8.370 nan 0.000 0.437 228 S N 1.251 117.002 115.700 0.084 0.000 2.588 228 S HA 0.452 4.922 4.470 0.000 0.000 0.275 228 S C -0.802 173.971 174.600 0.288 0.000 1.130 228 S CA -0.763 57.550 58.200 0.188 0.000 0.855 228 S CB 0.918 64.287 63.200 0.282 0.000 1.116 228 S HN 0.372 nan 8.310 nan 0.000 0.472 229 L N 3.059 124.414 121.223 0.220 0.000 2.418 229 L HA 0.265 4.605 4.340 0.000 0.000 0.274 229 L C -0.215 176.775 176.870 0.200 0.000 1.135 229 L CA -0.353 54.608 54.840 0.200 0.000 0.870 229 L CB -0.051 42.062 42.059 0.090 0.000 1.154 229 L HN 0.701 nan 8.230 nan 0.000 0.462 230 Y N 3.968 124.311 120.300 0.072 0.000 2.717 230 Y HA -0.153 4.397 4.550 0.000 0.000 0.330 230 Y C 1.394 177.147 175.900 -0.245 0.000 1.217 230 Y CA 1.002 58.900 58.100 -0.338 0.000 1.506 230 Y CB 0.551 38.897 38.460 -0.189 0.000 1.268 230 Y HN 0.817 nan 8.280 nan 0.000 0.561 231 S N 0.960 116.011 115.700 -1.080 0.000 2.929 231 S HA -0.257 4.213 4.470 0.000 0.000 0.271 231 S C 0.020 174.538 174.600 -0.136 0.000 1.295 231 S CA 0.805 58.618 58.200 -0.646 0.000 1.277 231 S CB -1.745 61.098 63.200 -0.595 0.000 1.557 231 S HN 1.163 nan 8.310 nan 0.000 0.666 232 A N 0.587 123.348 122.820 -0.097 0.000 2.309 232 A HA 0.787 5.107 4.320 0.000 0.000 0.298 232 A C 0.759 178.320 177.584 -0.039 0.000 1.165 232 A CA -0.372 51.632 52.037 -0.054 0.000 0.821 232 A CB 0.486 19.459 19.000 -0.047 0.000 1.102 232 A HN 0.375 nan 8.150 nan 0.000 0.500 233 M N 0.929 120.423 119.600 -0.176 0.000 2.094 233 M HA 0.175 4.655 4.480 0.000 0.000 0.163 233 M C 1.016 177.198 176.300 -0.198 0.000 1.495 233 M CA 0.339 55.463 55.300 -0.294 0.000 1.481 233 M CB -0.819 31.485 32.600 -0.492 0.000 0.856 233 M HN 0.754 nan 8.290 nan 0.000 0.650 234 T N 0.034 114.449 114.554 -0.232 0.000 2.918 234 T HA 0.229 4.579 4.350 0.000 0.000 0.302 234 T C 1.133 175.732 174.700 -0.169 0.000 1.045 234 T CA -0.836 61.149 62.100 -0.191 0.000 1.114 234 T CB 1.032 69.762 68.868 -0.230 0.000 0.965 234 T HN 0.180 nan 8.240 nan 0.000 0.540 235 V N 1.688 121.528 119.914 -0.124 0.000 2.233 235 V HA -0.139 3.981 4.120 0.000 0.000 0.247 235 V C 2.005 178.020 176.094 -0.131 0.000 1.050 235 V CA 1.914 64.151 62.300 -0.105 0.000 1.010 235 V CB -0.522 31.256 31.823 -0.075 0.000 0.637 235 V HN 0.898 nan 8.190 nan 0.000 0.444 236 D N -0.663 119.654 120.400 -0.139 0.000 2.328 236 D HA 0.043 4.683 4.640 0.000 0.000 0.221 236 D C 1.198 177.378 176.300 -0.200 0.000 1.072 236 D CA 0.888 54.801 54.000 -0.145 0.000 0.850 236 D CB -0.319 40.413 40.800 -0.115 0.000 0.922 236 D HN 0.768 nan 8.370 nan 0.000 0.516 237 D N 0.796 121.022 120.400 -0.290 0.000 3.447 237 D HA -0.357 4.283 4.640 0.000 0.000 0.488 237 D C 0.725 176.645 176.300 -0.635 0.000 0.709 237 D CA 1.841 55.521 54.000 -0.533 0.000 1.484 237 D CB -1.136 39.288 40.800 -0.627 0.000 0.486 237 D HN 0.338 nan 8.370 nan 0.000 0.406 238 F N 1.150 121.044 119.950 -0.092 0.000 2.682 238 F HA 0.572 5.099 4.527 0.000 0.000 0.308 238 F C 1.692 177.528 175.800 0.060 0.000 1.093 238 F CA 0.433 58.418 58.000 -0.024 0.000 1.244 238 F CB 1.412 40.380 39.000 -0.052 0.000 1.052 238 F HN 0.690 nan 8.300 nan 0.000 0.573 239 G N 0.659 109.519 108.800 0.101 0.000 2.582 239 G HA2 0.104 4.064 3.960 0.000 0.000 0.222 239 G HA3 0.104 4.064 3.960 0.000 0.000 0.222 239 G C -1.102 173.821 174.900 0.038 0.000 1.311 239 G CA -0.708 44.430 45.100 0.063 0.000 0.915 239 G HN 0.632 nan 8.290 nan 0.000 0.528 240 V N -2.535 117.403 119.914 0.040 0.000 3.001 240 V HA 0.883 5.003 4.120 0.000 0.000 0.314 240 V C 0.231 176.422 176.094 0.161 0.000 1.099 240 V CA -1.311 61.003 62.300 0.024 0.000 0.989 240 V CB 1.990 33.812 31.823 -0.002 0.000 1.040 240 V HN 1.052 nan 8.190 nan 0.000 0.434 241 L N 2.765 124.108 121.223 0.201 0.000 2.287 241 L HA 0.804 5.144 4.340 0.000 0.000 0.287 241 L C 0.356 177.387 176.870 0.268 0.000 1.022 241 L CA -0.572 54.433 54.840 0.275 0.000 0.814 241 L CB 1.523 43.822 42.059 0.401 0.000 1.217 241 L HN 0.994 nan 8.230 nan 0.000 0.420 242 A N 4.460 127.409 122.820 0.215 0.000 2.292 242 A HA 0.744 5.064 4.320 0.000 0.000 0.319 242 A C -0.554 177.292 177.584 0.437 0.000 1.206 242 A CA -0.430 51.795 52.037 0.315 0.000 0.835 242 A CB 1.243 20.314 19.000 0.118 0.000 1.164 242 A HN 0.427 nan 8.150 nan 0.000 0.505 243 V N 3.354 123.552 119.914 0.474 0.000 2.604 243 V HA 0.783 4.903 4.120 0.000 0.000 0.305 243 V C -0.008 176.270 176.094 0.306 0.000 1.043 243 V CA -0.613 61.888 62.300 0.336 0.000 0.888 243 V CB 1.567 33.526 31.823 0.227 0.000 0.995 243 V HN 1.148 nan 8.190 nan 0.000 0.429 244 R N 2.385 122.942 120.500 0.096 0.000 2.739 244 R HA 0.802 5.142 4.340 0.000 0.000 0.271 244 R C -2.004 174.266 176.300 -0.050 0.000 1.010 244 R CA -0.876 55.206 56.100 -0.030 0.000 0.897 244 R CB 1.912 31.971 30.300 -0.402 0.000 1.236 244 R HN 0.285 nan 8.270 nan 0.000 0.466 245 V N 2.871 122.721 119.914 -0.107 0.000 2.432 245 V HA 0.059 4.179 4.120 0.000 0.000 0.271 245 V C 1.198 177.233 176.094 -0.098 0.000 1.046 245 V CA -0.323 61.824 62.300 -0.256 0.000 0.945 245 V CB 1.495 33.111 31.823 -0.344 0.000 0.992 245 V HN 0.740 nan 8.190 nan 0.000 0.471 246 V N 4.242 124.133 119.914 -0.038 0.000 2.667 246 V HA -0.091 4.029 4.120 0.000 0.000 0.252 246 V C 1.019 177.188 176.094 0.125 0.000 1.065 246 V CA 0.701 63.068 62.300 0.111 0.000 1.083 246 V CB -0.882 31.036 31.823 0.158 0.000 0.692 246 V HN 0.930 nan 8.190 nan 0.000 0.468 247 N N 1.324 120.013 118.700 -0.019 0.000 2.458 247 N HA 0.072 4.812 4.740 0.000 0.000 0.258 247 N C -0.333 175.143 175.510 -0.057 0.000 1.219 247 N CA 0.159 53.185 53.050 -0.041 0.000 0.902 247 N CB 0.047 38.468 38.487 -0.110 0.000 1.076 247 N HN 0.225 nan 8.380 nan 0.000 0.455 248 D N 0.291 120.693 120.400 0.004 0.000 2.382 248 D HA -0.010 4.630 4.640 0.000 0.000 0.240 248 D C 0.171 176.384 176.300 -0.145 0.000 1.146 248 D CA -0.107 53.883 54.000 -0.017 0.000 0.897 248 D CB 0.228 41.040 40.800 0.020 0.000 1.197 248 D HN 0.593 nan 8.370 nan 0.000 0.432 249 H N -0.006 118.964 119.070 -0.167 0.000 3.070 249 H HA 0.097 4.653 4.556 0.000 0.000 0.313 249 H C -0.041 175.238 175.328 -0.082 0.000 0.997 249 H CA -0.163 55.792 56.048 -0.155 0.000 1.438 249 H CB 0.068 29.729 29.762 -0.168 0.000 1.455 249 H HN 0.125 nan 8.280 nan 0.000 0.575 250 N N 4.288 122.922 118.700 -0.110 0.000 2.317 250 N HA 0.056 4.796 4.740 0.000 0.000 0.245 250 N C -1.344 174.184 175.510 0.031 0.000 1.294 250 N CA -1.263 51.738 53.050 -0.082 0.000 0.924 250 N CB 0.492 38.972 38.487 -0.012 0.000 1.186 250 N HN 0.555 nan 8.380 nan 0.000 0.495 251 P HA -0.083 nan 4.420 nan 0.000 0.215 251 P C 0.298 177.619 177.300 0.035 0.000 1.157 251 P CA 1.177 64.302 63.100 0.042 0.000 0.863 251 P CB -0.133 31.556 31.700 -0.019 0.000 0.787 252 T N 0.115 114.671 114.554 0.003 0.000 2.897 252 T HA 0.201 4.552 4.350 0.000 0.000 0.294 252 T C -0.078 174.666 174.700 0.072 0.000 1.004 252 T CA -0.686 61.420 62.100 0.011 0.000 1.106 252 T CB 0.132 68.965 68.868 -0.057 0.000 0.949 252 T HN -0.110 nan 8.240 nan 0.000 0.520 253 K N 3.686 124.133 120.400 0.078 0.000 2.205 253 K HA 0.491 4.811 4.320 0.000 0.000 0.279 253 K C -1.285 175.396 176.600 0.135 0.000 1.027 253 K CA -0.674 55.660 56.287 0.077 0.000 0.932 253 K CB 0.806 33.327 32.500 0.035 0.000 1.032 253 K HN 0.396 nan 8.250 nan 0.000 0.466 254 V N 3.990 123.942 119.914 0.063 0.000 2.378 254 V HA 0.192 4.312 4.120 0.000 0.000 0.288 254 V C -0.414 175.665 176.094 -0.025 0.000 1.016 254 V CA -0.715 61.588 62.300 0.005 0.000 0.840 254 V CB 1.660 33.441 31.823 -0.071 0.000 0.994 254 V HN 0.895 nan 8.190 nan 0.000 0.431 255 T N 4.039 118.582 114.554 -0.019 0.000 2.882 255 T HA 0.584 4.934 4.350 0.000 0.000 0.287 255 T C -0.039 174.661 174.700 -0.000 0.000 0.992 255 T CA -0.290 61.807 62.100 -0.006 0.000 1.076 255 T CB 1.143 70.013 68.868 0.002 0.000 0.961 255 T HN 0.702 nan 8.240 nan 0.000 0.490 256 S N 2.260 117.986 115.700 0.044 0.000 2.569 256 S HA 0.568 5.038 4.470 0.000 0.000 0.280 256 S C -0.921 173.711 174.600 0.053 0.000 1.111 256 S CA -1.112 57.136 58.200 0.081 0.000 0.887 256 S CB 1.933 65.278 63.200 0.241 0.000 1.095 256 S HN 0.524 nan 8.310 nan 0.000 0.476 257 K N 1.508 121.918 120.400 0.016 0.000 2.502 257 K HA 0.507 4.827 4.320 0.000 0.000 0.254 257 K C -1.423 175.135 176.600 -0.070 0.000 0.947 257 K CA -0.552 55.722 56.287 -0.022 0.000 0.834 257 K CB 1.897 34.383 32.500 -0.023 0.000 1.112 257 K HN 0.359 nan 8.250 nan 0.000 0.427 258 V N 4.493 124.358 119.914 -0.083 0.000 2.339 258 V HA 0.216 4.336 4.120 0.000 0.000 0.261 258 V C 0.240 176.275 176.094 -0.098 0.000 1.058 258 V CA -0.454 61.785 62.300 -0.102 0.000 0.897 258 V CB 0.331 32.113 31.823 -0.070 0.000 1.052 258 V HN 0.583 nan 8.190 nan 0.000 0.480 259 R N 4.849 125.299 120.500 -0.083 0.000 2.267 259 R HA 0.493 4.834 4.340 0.000 0.000 0.319 259 R C -0.518 175.662 176.300 -0.200 0.000 1.067 259 R CA -0.188 55.819 56.100 -0.156 0.000 0.936 259 R CB 0.812 31.092 30.300 -0.034 0.000 1.006 259 R HN 0.614 nan 8.270 nan 0.000 0.452 260 I N 4.717 125.034 120.570 -0.423 0.000 2.312 260 I HA 0.185 4.355 4.170 0.000 0.000 0.290 260 I C -0.651 175.082 176.117 -0.639 0.000 1.008 260 I CA -0.649 60.396 61.300 -0.425 0.000 1.226 260 I CB 0.747 38.528 38.000 -0.364 0.000 1.371 260 I HN 0.433 nan 8.210 nan 0.000 0.468 261 Y N 6.285 126.413 120.300 -0.286 0.000 2.330 261 Y HA 0.479 5.029 4.550 0.000 0.000 0.336 261 Y C 0.244 175.927 175.900 -0.363 0.000 1.036 261 Y CA -0.476 57.464 58.100 -0.265 0.000 1.125 261 Y CB 1.592 39.919 38.460 -0.221 0.000 1.194 261 Y HN 0.477 nan 8.280 nan 0.000 0.469 262 M N 4.564 123.993 119.600 -0.284 0.000 2.294 262 M HA 0.410 4.890 4.480 0.000 0.000 0.335 262 M C -1.229 174.869 176.300 -0.336 0.000 1.079 262 M CA -0.618 54.396 55.300 -0.477 0.000 0.982 262 M CB 1.088 33.408 32.600 -0.467 0.000 1.651 262 M HN 0.641 nan 8.290 nan 0.000 0.437 263 K N 6.727 126.909 120.400 -0.363 0.000 2.578 263 K HA 0.549 4.869 4.320 0.000 0.000 0.250 263 K C -2.811 173.586 176.600 -0.338 0.000 0.955 263 K CA -1.647 54.472 56.287 -0.281 0.000 0.825 263 K CB 1.930 34.315 32.500 -0.192 0.000 1.151 263 K HN 0.245 nan 8.250 nan 0.000 0.432 264 P HA 0.074 nan 4.420 nan 0.000 0.276 264 P C -1.464 175.642 177.300 -0.324 0.000 1.253 264 P CA -0.044 62.688 63.100 -0.613 0.000 0.766 264 P CB 0.469 31.377 31.700 -1.320 0.000 0.845 265 K N 1.555 121.824 120.400 -0.219 0.000 2.340 265 K HA 0.490 4.810 4.320 0.000 0.000 0.244 265 K C -0.515 175.964 176.600 -0.202 0.000 0.973 265 K CA -1.040 55.083 56.287 -0.274 0.000 0.828 265 K CB 0.922 33.121 32.500 -0.502 0.000 1.226 265 K HN 0.438 nan 8.250 nan 0.000 0.437 266 H N -1.425 117.687 119.070 0.069 0.000 2.756 266 H HA -0.117 4.440 4.556 0.000 0.000 0.315 266 H C -0.761 174.624 175.328 0.095 0.000 1.210 266 H CA -0.025 56.066 56.048 0.072 0.000 1.150 266 H CB -1.788 28.021 29.762 0.078 0.000 1.463 266 H HN 0.285 nan 8.280 nan 0.000 0.427 267 V N 0.983 120.991 119.914 0.157 0.000 2.530 267 V HA 0.292 4.412 4.120 0.000 0.000 0.282 267 V C 0.936 177.046 176.094 0.028 0.000 1.048 267 V CA 0.052 62.431 62.300 0.133 0.000 0.997 267 V CB 1.444 33.311 31.823 0.073 0.000 0.987 267 V HN 0.354 nan 8.190 nan 0.000 0.477 268 R N 2.834 123.315 120.500 -0.031 0.000 2.628 268 R HA 0.798 5.138 4.340 0.000 0.000 0.288 268 R C -1.238 174.795 176.300 -0.445 0.000 0.980 268 R CA -0.691 55.227 56.100 -0.304 0.000 0.891 268 R CB 2.465 32.525 30.300 -0.401 0.000 1.188 268 R HN 0.696 nan 8.270 nan 0.000 0.450 269 V N -1.340 118.150 119.914 -0.706 0.000 2.876 269 V HA 0.715 4.835 4.120 0.000 0.000 0.312 269 V C -0.935 174.779 176.094 -0.633 0.000 1.085 269 V CA -0.926 61.034 62.300 -0.568 0.000 0.945 269 V CB 2.357 33.667 31.823 -0.856 0.000 1.017 269 V HN 0.677 nan 8.190 nan 0.000 0.428 270 W N 0.244 121.608 121.300 0.107 0.000 2.882 270 W HA 0.553 5.213 4.660 0.000 0.000 0.345 270 W C -0.441 176.268 176.519 0.317 0.000 1.125 270 W CA -0.816 56.660 57.345 0.218 0.000 1.167 270 W CB 1.860 31.496 29.460 0.293 0.000 1.431 270 W HN 1.112 nan 8.180 nan 0.000 0.543 271 C N 2.791 122.405 119.300 0.524 0.000 1.983 271 C HA -0.177 4.283 4.460 0.000 0.000 0.214 271 C C -1.948 173.231 174.990 0.315 0.000 1.024 271 C CA -1.093 58.136 59.018 0.353 0.000 3.052 271 C CB -2.404 25.506 27.740 0.283 0.000 1.773 271 C HN 0.081 nan 8.230 nan 0.000 0.271 272 P HA 0.334 nan 4.420 nan 0.000 0.268 272 P C 0.103 177.437 177.300 0.056 0.000 1.204 272 P CA 0.698 63.930 63.100 0.221 0.000 0.768 272 P CB 0.556 32.373 31.700 0.195 0.000 0.842 273 R N 3.205 123.683 120.500 -0.037 0.000 2.803 273 R HA 0.539 4.879 4.340 0.000 0.000 0.276 273 R C -2.361 173.826 176.300 -0.188 0.000 0.978 273 R CA -2.235 53.786 56.100 -0.131 0.000 0.939 273 R CB 0.810 30.982 30.300 -0.214 0.000 1.179 273 R HN 0.329 nan 8.270 nan 0.000 0.472 274 P HA 0.075 nan 4.420 nan 0.000 0.268 274 P C -2.386 174.698 177.300 -0.360 0.000 1.205 274 P CA -1.059 61.906 63.100 -0.224 0.000 0.771 274 P CB -0.267 31.347 31.700 -0.144 0.000 0.858 275 P HA 0.126 nan 4.420 nan 0.000 0.268 275 P C 0.002 177.122 177.300 -0.300 0.000 1.205 275 P CA -0.227 62.490 63.100 -0.639 0.000 0.771 275 P CB 0.371 31.661 31.700 -0.683 0.000 0.858 276 R N 2.544 122.909 120.500 -0.225 0.000 2.488 276 R HA 0.145 4.485 4.340 0.000 0.000 0.317 276 R C 0.934 177.117 176.300 -0.195 0.000 0.941 276 R CA 0.740 56.715 56.100 -0.208 0.000 1.076 276 R CB -0.768 29.304 30.300 -0.380 0.000 0.917 276 R HN 0.572 nan 8.270 nan 0.000 0.407 277 A N 4.210 126.941 122.820 -0.149 0.000 2.197 277 A HA 0.202 4.522 4.320 0.000 0.000 0.210 277 A C 0.066 177.585 177.584 -0.110 0.000 1.180 277 A CA 0.513 52.480 52.037 -0.115 0.000 0.846 277 A CB 0.199 19.144 19.000 -0.092 0.000 0.884 277 A HN 0.522 nan 8.150 nan 0.000 0.487 278 V N -3.509 116.331 119.914 -0.122 0.000 2.864 278 V HA 0.634 4.754 4.120 0.000 0.000 0.314 278 V C -3.179 172.845 176.094 -0.116 0.000 1.073 278 V CA -3.049 59.194 62.300 -0.095 0.000 0.956 278 V CB 1.383 33.163 31.823 -0.071 0.000 1.023 278 V HN 0.054 nan 8.190 nan 0.000 0.435 279 P HA 0.139 nan 4.420 nan 0.000 0.265 279 P C -0.855 176.479 177.300 0.057 0.000 1.193 279 P CA 0.275 63.366 63.100 -0.015 0.000 0.765 279 P CB -0.120 31.610 31.700 0.050 0.000 0.823 280 Y N 1.795 122.176 120.300 0.134 0.000 2.811 280 Y HA -0.024 4.526 4.550 0.000 0.000 0.334 280 Y C 0.714 176.750 175.900 0.227 0.000 1.247 280 Y CA 0.973 59.167 58.100 0.156 0.000 1.526 280 Y CB -0.072 38.453 38.460 0.109 0.000 1.284 280 Y HN 0.365 nan 8.280 nan 0.000 0.586 281 Y N 2.783 123.235 120.300 0.254 0.000 2.662 281 Y HA 0.528 5.078 4.550 0.000 0.000 0.358 281 Y C 0.262 176.232 175.900 0.116 0.000 1.041 281 Y CA -0.084 58.108 58.100 0.154 0.000 1.184 281 Y CB 0.349 38.884 38.460 0.125 0.000 1.114 281 Y HN 0.841 nan 8.280 nan 0.000 0.650 282 G N 4.487 113.203 108.800 -0.140 0.000 2.627 282 G HA2 -0.224 3.736 3.960 0.000 0.000 0.214 282 G HA3 -0.224 3.736 3.960 0.000 0.000 0.214 282 G C -2.024 172.824 174.900 -0.086 0.000 1.331 282 G CA -0.456 44.535 45.100 -0.182 0.000 0.891 282 G HN 0.317 nan 8.290 nan 0.000 0.539 283 P HA 0.154 nan 4.420 nan 0.000 0.219 283 P C 1.547 178.807 177.300 -0.068 0.000 1.150 283 P CA 1.986 65.020 63.100 -0.109 0.000 0.814 283 P CB -0.229 31.398 31.700 -0.122 0.000 0.787 284 G N 0.146 108.939 108.800 -0.012 0.000 2.494 284 G HA2 0.254 4.214 3.960 0.000 0.000 0.270 284 G HA3 0.254 4.214 3.960 0.000 0.000 0.270 284 G C 0.804 175.783 174.900 0.132 0.000 1.423 284 G CA 0.197 45.323 45.100 0.043 0.000 1.055 284 G HN 0.075 nan 8.290 nan 0.000 0.536 285 V N -1.802 118.220 119.914 0.180 0.000 3.646 285 V HA 0.169 4.290 4.120 0.000 0.000 0.277 285 V C -0.095 176.062 176.094 0.105 0.000 1.274 285 V CA -0.265 62.167 62.300 0.220 0.000 1.164 285 V CB -1.050 30.922 31.823 0.248 0.000 0.926 285 V HN 0.337 nan 8.190 nan 0.000 0.442 286 D N 2.476 122.925 120.400 0.081 0.000 2.488 286 D HA 0.177 4.818 4.640 0.000 0.000 0.238 286 D C -0.393 175.985 176.300 0.131 0.000 1.138 286 D CA 0.660 54.661 54.000 0.001 0.000 0.873 286 D CB 0.605 41.505 40.800 0.168 0.000 1.183 286 D HN 0.656 nan 8.370 nan 0.000 0.458 287 Y N -0.477 119.923 120.300 0.166 0.000 2.509 287 Y HA 0.576 5.126 4.550 0.000 0.000 0.341 287 Y C 0.940 176.798 175.900 -0.070 0.000 1.038 287 Y CA -1.370 56.776 58.100 0.078 0.000 1.089 287 Y CB 1.301 39.776 38.460 0.024 0.000 1.241 287 Y HN 0.308 nan 8.280 nan 0.000 0.468 288 R N 0.374 120.887 120.500 0.021 0.000 3.007 288 R HA 0.370 4.710 4.340 0.000 0.000 0.162 288 R C -0.587 175.652 176.300 -0.101 0.000 1.083 288 R CA 0.131 56.096 56.100 -0.225 0.000 1.093 288 R CB 0.539 30.369 30.300 -0.784 0.000 1.305 288 R HN 0.786 nan 8.270 nan 0.000 0.511 289 N N 0.033 118.680 118.700 -0.089 0.000 2.774 289 N HA 0.271 5.011 4.740 0.000 0.000 0.264 289 N C -1.480 174.006 175.510 -0.039 0.000 1.415 289 N CA -0.469 52.544 53.050 -0.060 0.000 0.815 289 N CB 1.816 40.266 38.487 -0.061 0.000 1.514 289 N HN 0.296 nan 8.380 nan 0.000 0.523 290 N N 0.654 119.328 118.700 -0.044 0.000 2.780 290 N HA -0.146 4.594 4.740 0.000 0.000 0.247 290 N C 0.037 175.509 175.510 -0.064 0.000 1.076 290 N CA 0.270 53.295 53.050 -0.042 0.000 0.688 290 N CB -1.458 37.015 38.487 -0.023 0.000 0.957 290 N HN 0.497 nan 8.380 nan 0.000 0.551 291 L N 0.047 121.215 121.223 -0.091 0.000 2.660 291 L HA 0.004 4.344 4.340 0.000 0.000 0.238 291 L C 0.741 177.542 176.870 -0.115 0.000 1.161 291 L CA 0.429 55.187 54.840 -0.138 0.000 0.937 291 L CB -0.281 41.658 42.059 -0.200 0.000 1.122 291 L HN 0.133 nan 8.230 nan 0.000 0.435 292 D N -1.387 118.964 120.400 -0.081 0.000 3.088 292 D HA 0.161 4.801 4.640 0.000 0.000 0.310 292 D C -1.523 174.744 176.300 -0.055 0.000 1.351 292 D CA -1.613 52.348 54.000 -0.066 0.000 0.921 292 D CB 0.429 41.198 40.800 -0.052 0.000 1.045 292 D HN 0.049 nan 8.370 nan 0.000 0.504 293 P HA -0.025 nan 4.420 nan 0.000 0.218 293 P C 0.349 177.626 177.300 -0.038 0.000 1.149 293 P CA 0.431 63.501 63.100 -0.050 0.000 0.817 293 P CB 0.393 32.059 31.700 -0.058 0.000 0.785 294 L N -0.330 120.869 121.223 -0.039 0.000 2.326 294 L HA 0.182 4.522 4.340 0.000 0.000 0.278 294 L C 0.905 177.759 176.870 -0.027 0.000 1.092 294 L CA -0.263 54.558 54.840 -0.031 0.000 0.810 294 L CB 0.895 42.934 42.059 -0.033 0.000 1.153 294 L HN -0.213 nan 8.230 nan 0.000 0.439 295 S N 1.096 116.784 115.700 -0.021 0.000 2.589 295 S HA 0.057 4.527 4.470 0.000 0.000 0.265 295 S C 0.000 174.589 174.600 -0.018 0.000 1.342 295 S CA -0.483 57.707 58.200 -0.017 0.000 1.005 295 S CB 0.552 63.745 63.200 -0.012 0.000 0.909 295 S HN 0.576 nan 8.310 nan 0.000 0.555 296 E N 0.974 121.164 120.200 -0.017 0.000 2.229 296 E HA 0.376 4.726 4.350 0.000 0.000 0.283 296 E C -0.714 175.876 176.600 -0.015 0.000 1.030 296 E CA -0.401 55.989 56.400 -0.017 0.000 0.836 296 E CB 0.509 30.200 29.700 -0.016 0.000 1.068 296 E HN 0.287 nan 8.360 nan 0.000 0.401 297 K N 2.486 122.874 120.400 -0.019 0.000 2.525 297 K HA 0.413 4.733 4.320 0.000 0.000 0.254 297 K C -0.834 175.748 176.600 -0.029 0.000 0.934 297 K CA -0.527 55.748 56.287 -0.020 0.000 0.802 297 K CB 1.830 34.318 32.500 -0.019 0.000 1.295 297 K HN 0.522 nan 8.250 nan 0.000 0.433 298 G N 3.087 111.868 108.800 -0.031 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 0.674 175.537 174.900 -0.061 0.000 1.289 298 G CA -0.363 44.713 45.100 -0.041 0.000 0.869 298 G HN 0.700 nan 8.290 nan 0.000 0.543 299 L N 2.210 123.397 121.223 -0.060 0.000 2.051 299 L HA -0.123 4.217 4.340 0.000 0.000 0.214 299 L C 2.673 179.475 176.870 -0.114 0.000 1.076 299 L CA 2.780 57.576 54.840 -0.074 0.000 0.758 299 L CB -0.346 41.678 42.059 -0.058 0.000 0.890 299 L HN 0.662 nan 8.230 nan 0.000 0.433 300 T N -4.574 109.907 114.554 -0.122 0.000 3.243 300 T HA 0.242 4.592 4.350 0.000 0.000 0.264 300 T C 0.430 174.988 174.700 -0.236 0.000 1.000 300 T CA -0.246 61.743 62.100 -0.184 0.000 0.901 300 T CB -0.594 68.202 68.868 -0.121 0.000 1.083 300 T HN 0.160 nan 8.240 nan 0.000 0.559 301 T N 2.069 116.505 114.554 -0.197 0.000 2.829 301 T HA 0.548 4.899 4.350 0.000 0.000 0.282 301 T C -0.646 173.948 174.700 -0.176 0.000 0.990 301 T CA -0.450 61.569 62.100 -0.134 0.000 1.028 301 T CB 0.774 69.615 68.868 -0.045 0.000 0.951 301 T HN 0.234 nan 8.240 nan 0.000 0.460 302 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