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 1b37_1_C DATA FIRST_RESID 5 DATA SEQUENCE PRVIVVGAGM SGISAAKRLS EAGITDLLIL EATDHIGGRM HKTNFAGINV DATA SEQUENCE ELGANWVEGV NGGKMNPIWP IVNSTLKLRN FRSDFDYLAQ NVYKEDGGVY DATA SEQUENCE DEDYVQKRIE LADSVEEMGE KLSATLHASG RDDMSILAMQ RLNEHQPNGP DATA SEQUENCE ATPVDMVVDY YKFDYEFAEP PRVTSLQNTV PLATFSDFGD DVYFVADQRG DATA SEQUENCE YEAVVYYLAG QYLKTDDKSG KIVDPRLQLN KVVREIKYSP GGVTVKTEDN DATA SEQUENCE SVYSADYVMV SASLGVLQSD LIQFKPKLPT WKVRAIYQFD MAVYTKIFLK DATA SEQUENCE FPRKFWPEGK GREFFLYASS RRGYYGVWQE FEKQYPDANV LLVTVTDEES DATA SEQUENCE RRIEQQSDEQ TKAEIMQVLR KMFPGKDVPD ATDILVPRWW SDRFYKGTFS DATA SEQUENCE NWPVGVNRYE YDQLRAPVGR VYFTGEHTSE HYNGYVHGAY LSGIDSAEIL DATA SEQUENCE INcAQKKMcK YH 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.341 177.300 0.068 0.000 1.155 5 P CA 0.000 63.152 63.100 0.086 0.000 0.800 5 P CB 0.000 31.800 31.700 0.167 0.000 0.726 6 R N 0.910 121.457 120.500 0.079 0.000 2.312 6 R HA 0.643 4.983 4.340 0.001 0.000 0.311 6 R C -1.028 175.321 176.300 0.081 0.000 1.004 6 R CA -0.473 55.659 56.100 0.053 0.000 0.902 6 R CB 0.978 31.300 30.300 0.038 0.000 1.073 6 R HN 0.272 nan 8.270 nan 0.000 0.457 7 V N 6.557 126.496 119.914 0.041 0.000 2.531 7 V HA 0.395 4.516 4.120 0.001 0.000 0.301 7 V C -0.060 176.028 176.094 -0.010 0.000 1.034 7 V CA -0.757 61.566 62.300 0.037 0.000 0.865 7 V CB 1.875 33.684 31.823 -0.024 0.000 0.995 7 V HN 0.727 nan 8.190 nan 0.000 0.424 8 I N 4.429 124.992 120.570 -0.012 0.000 2.353 8 I HA 0.439 4.610 4.170 0.001 0.000 0.293 8 I C -0.535 175.544 176.117 -0.063 0.000 0.992 8 I CA -0.655 60.610 61.300 -0.058 0.000 1.268 8 I CB 1.882 39.844 38.000 -0.062 0.000 1.387 8 I HN 0.290 nan 8.210 nan 0.000 0.478 9 V N 7.422 127.287 119.914 -0.081 0.000 2.384 9 V HA 0.248 4.369 4.120 0.001 0.000 0.287 9 V C 0.029 176.071 176.094 -0.087 0.000 1.020 9 V CA -0.713 61.542 62.300 -0.074 0.000 0.850 9 V CB 1.760 33.545 31.823 -0.062 0.000 0.987 9 V HN 0.365 nan 8.190 nan 0.000 0.436 10 V N 4.758 124.625 119.914 -0.078 0.000 2.389 10 V HA 0.780 4.900 4.120 0.001 0.000 0.264 10 V C 0.742 176.795 176.094 -0.069 0.000 1.049 10 V CA 0.555 62.804 62.300 -0.085 0.000 0.932 10 V CB 0.393 32.173 31.823 -0.071 0.000 1.011 10 V HN 1.286 nan 8.190 nan 0.000 0.475 11 G N 4.199 112.942 108.800 -0.095 0.000 3.067 11 G HA2 0.292 4.253 3.960 0.001 0.000 0.686 11 G HA3 0.292 4.253 3.960 0.001 0.000 0.686 11 G C -0.228 174.636 174.900 -0.060 0.000 1.119 11 G CA -0.312 44.738 45.100 -0.084 0.000 0.790 11 G HN 1.528 nan 8.290 nan 0.000 0.605 12 A N 1.612 124.391 122.820 -0.068 0.000 2.911 12 A HA 0.799 5.119 4.320 0.001 0.000 0.304 12 A C 1.255 178.830 177.584 -0.015 0.000 1.144 12 A CA 1.062 53.068 52.037 -0.052 0.000 0.988 12 A CB -0.173 18.773 19.000 -0.091 0.000 1.141 12 A HN 2.155 nan 8.150 nan 0.000 0.552 13 G N -1.180 107.638 108.800 0.030 0.000 2.535 13 G HA2 0.379 4.340 3.960 0.001 0.000 0.282 13 G HA3 0.379 4.340 3.960 0.001 0.000 0.282 13 G C 0.877 175.817 174.900 0.067 0.000 1.350 13 G CA 0.084 45.233 45.100 0.082 0.000 1.039 13 G HN 0.302 nan 8.290 nan 0.000 0.509 14 M N 0.630 120.279 119.600 0.081 0.000 2.108 14 M HA -0.145 4.336 4.480 0.001 0.000 0.261 14 M C 2.608 178.964 176.300 0.094 0.000 1.066 14 M CA 2.669 58.025 55.300 0.093 0.000 1.107 14 M CB -0.678 31.979 32.600 0.095 0.000 1.356 14 M HN 0.559 nan 8.290 nan 0.000 0.406 15 S N -1.043 114.701 115.700 0.072 0.000 2.387 15 S HA 0.058 4.528 4.470 0.001 0.000 0.226 15 S C 2.179 176.785 174.600 0.010 0.000 1.026 15 S CA 0.835 59.056 58.200 0.035 0.000 0.972 15 S CB -1.629 61.586 63.200 0.025 0.000 0.814 15 S HN 0.580 nan 8.310 nan 0.000 0.477 16 G N 2.265 111.077 108.800 0.021 0.000 2.418 16 G HA2 -0.045 3.916 3.960 0.001 0.000 0.217 16 G HA3 -0.045 3.916 3.960 0.001 0.000 0.217 16 G C 1.386 176.294 174.900 0.014 0.000 1.158 16 G CA 0.933 46.034 45.100 0.001 0.000 0.771 16 G HN 0.469 nan 8.290 nan 0.000 0.545 17 I N 1.196 121.795 120.570 0.048 0.000 2.353 17 I HA -0.077 4.094 4.170 0.001 0.000 0.248 17 I C 2.870 179.048 176.117 0.101 0.000 1.119 17 I CA 1.328 62.699 61.300 0.118 0.000 1.417 17 I CB -0.843 37.218 38.000 0.102 0.000 1.078 17 I HN 0.256 nan 8.210 nan 0.000 0.421 18 S N 0.794 116.522 115.700 0.047 0.000 2.368 18 S HA -0.092 4.379 4.470 0.001 0.000 0.224 18 S C 2.250 176.764 174.600 -0.144 0.000 1.029 18 S CA 1.371 59.548 58.200 -0.038 0.000 0.988 18 S CB -0.046 63.105 63.200 -0.081 0.000 0.838 18 S HN 0.449 nan 8.310 nan 0.000 0.462 19 A N 1.461 124.208 122.820 -0.121 0.000 1.877 19 A HA 0.217 4.537 4.320 0.001 0.000 0.216 19 A C 2.483 179.949 177.584 -0.197 0.000 1.186 19 A CA 1.833 53.778 52.037 -0.153 0.000 0.620 19 A CB -1.455 17.477 19.000 -0.114 0.000 0.822 19 A HN 0.764 nan 8.150 nan 0.000 0.443 20 A N -0.133 122.587 122.820 -0.168 0.000 1.933 20 A HA -0.188 4.132 4.320 0.001 0.000 0.218 20 A C 2.113 179.340 177.584 -0.595 0.000 1.175 20 A CA 2.123 54.020 52.037 -0.233 0.000 0.628 20 A CB -0.457 18.527 19.000 -0.026 0.000 0.814 20 A HN 0.606 nan 8.150 nan 0.000 0.444 21 K N -0.668 119.291 120.400 -0.734 0.000 2.057 21 K HA -0.195 4.126 4.320 0.001 0.000 0.206 21 K C 2.229 178.508 176.600 -0.535 0.000 1.050 21 K CA 1.607 57.261 56.287 -1.056 0.000 0.935 21 K CB -0.137 32.072 32.500 -0.485 0.000 0.715 21 K HN 0.264 nan 8.250 nan 0.000 0.439 22 R N 0.983 121.276 120.500 -0.344 0.000 2.115 22 R HA 0.017 4.358 4.340 0.001 0.000 0.230 22 R C 2.007 178.169 176.300 -0.230 0.000 1.111 22 R CA 1.218 57.172 56.100 -0.243 0.000 0.976 22 R CB -0.494 29.682 30.300 -0.206 0.000 0.870 22 R HN 0.282 nan 8.270 nan 0.000 0.445 23 L N -0.389 120.681 121.223 -0.255 0.000 2.017 23 L HA -0.152 4.189 4.340 0.001 0.000 0.208 23 L C 2.460 179.213 176.870 -0.195 0.000 1.073 23 L CA 1.794 56.505 54.840 -0.214 0.000 0.745 23 L CB -0.746 41.191 42.059 -0.205 0.000 0.894 23 L HN 0.305 nan 8.230 nan 0.000 0.432 24 S N -0.101 115.448 115.700 -0.252 0.000 2.383 24 S HA -0.235 4.236 4.470 0.001 0.000 0.229 24 S C 1.779 176.295 174.600 -0.140 0.000 1.030 24 S CA 1.665 59.753 58.200 -0.188 0.000 1.002 24 S CB -0.196 62.852 63.200 -0.253 0.000 0.829 24 S HN 0.460 nan 8.310 nan 0.000 0.467 25 E N 0.466 120.566 120.200 -0.165 0.000 2.268 25 E HA 0.032 4.383 4.350 0.001 0.000 0.195 25 E C 1.903 178.450 176.600 -0.088 0.000 0.995 25 E CA 0.809 57.145 56.400 -0.107 0.000 0.836 25 E CB -0.179 29.458 29.700 -0.106 0.000 0.763 25 E HN 0.634 nan 8.360 nan 0.000 0.491 26 A N 0.085 122.843 122.820 -0.103 0.000 2.251 26 A HA 0.320 4.640 4.320 0.001 0.000 0.209 26 A C 1.679 179.219 177.584 -0.073 0.000 1.187 26 A CA 0.692 52.677 52.037 -0.087 0.000 0.823 26 A CB -0.104 18.831 19.000 -0.107 0.000 0.846 26 A HN 0.311 nan 8.150 nan 0.000 0.486 27 G N -0.920 107.838 108.800 -0.070 0.000 2.176 27 G HA2 -0.199 3.762 3.960 0.001 0.000 0.232 27 G HA3 -0.199 3.762 3.960 0.001 0.000 0.232 27 G C 0.106 174.974 174.900 -0.054 0.000 0.986 27 G CA 0.106 45.175 45.100 -0.052 0.000 0.643 27 G HN 0.452 nan 8.290 nan 0.000 0.522 28 I N 2.805 123.329 120.570 -0.076 0.000 2.269 28 I HA 0.313 4.484 4.170 0.001 0.000 0.293 28 I C 1.642 177.723 176.117 -0.060 0.000 1.106 28 I CA 0.543 61.801 61.300 -0.070 0.000 1.248 28 I CB 1.075 39.015 38.000 -0.100 0.000 1.444 28 I HN 0.243 nan 8.210 nan 0.000 0.497 29 T N -0.790 113.745 114.554 -0.032 0.000 3.023 29 T HA 0.049 4.400 4.350 0.001 0.000 0.253 29 T C 0.690 175.389 174.700 -0.001 0.000 1.038 29 T CA -0.254 61.839 62.100 -0.011 0.000 0.962 29 T CB -0.044 68.826 68.868 0.003 0.000 1.018 29 T HN 0.350 nan 8.240 nan 0.000 0.521 30 D N 2.006 122.403 120.400 -0.005 0.000 2.508 30 D HA 0.288 4.928 4.640 0.001 0.000 0.224 30 D C -0.424 175.874 176.300 -0.003 0.000 1.171 30 D CA -0.310 53.691 54.000 0.002 0.000 1.006 30 D CB -0.604 40.201 40.800 0.008 0.000 1.073 30 D HN 0.463 nan 8.370 nan 0.000 0.513 31 L N 2.265 123.485 121.223 -0.005 0.000 2.333 31 L HA 0.565 4.905 4.340 0.001 0.000 0.269 31 L C -0.630 176.223 176.870 -0.028 0.000 1.010 31 L CA -1.335 53.496 54.840 -0.015 0.000 0.818 31 L CB 2.029 44.086 42.059 -0.003 0.000 1.306 31 L HN 0.121 nan 8.230 nan 0.000 0.430 32 L N 3.414 124.602 121.223 -0.057 0.000 2.446 32 L HA 0.541 4.882 4.340 0.001 0.000 0.268 32 L C -1.061 175.733 176.870 -0.127 0.000 0.975 32 L CA 0.017 54.792 54.840 -0.107 0.000 0.848 32 L CB 1.345 43.307 42.059 -0.162 0.000 1.225 32 L HN 0.378 nan 8.230 nan 0.000 0.410 33 I N 6.097 126.601 120.570 -0.110 0.000 2.304 33 I HA 0.333 4.503 4.170 0.001 0.000 0.291 33 I C -0.599 175.425 176.117 -0.155 0.000 1.018 33 I CA -0.396 60.839 61.300 -0.109 0.000 1.260 33 I CB 1.073 39.035 38.000 -0.063 0.000 1.390 33 I HN 0.458 nan 8.210 nan 0.000 0.475 34 L N 6.411 127.527 121.223 -0.178 0.000 2.280 34 L HA 0.439 4.780 4.340 0.001 0.000 0.287 34 L C -0.190 176.573 176.870 -0.179 0.000 1.023 34 L CA -0.485 54.234 54.840 -0.201 0.000 0.819 34 L CB 1.210 43.126 42.059 -0.239 0.000 1.212 34 L HN 0.517 nan 8.230 nan 0.000 0.420 35 E N 2.410 122.498 120.200 -0.187 0.000 2.158 35 E HA 0.494 4.844 4.350 0.001 0.000 0.271 35 E C 0.398 176.817 176.600 -0.302 0.000 0.911 35 E CA -0.300 55.965 56.400 -0.225 0.000 0.767 35 E CB 2.053 31.632 29.700 -0.201 0.000 1.120 35 E HN 0.558 nan 8.360 nan 0.000 0.405 36 A N 3.566 126.121 122.820 -0.443 0.000 1.933 36 A HA -0.031 4.289 4.320 0.001 0.000 0.218 36 A C 1.322 178.527 177.584 -0.633 0.000 1.175 36 A CA 1.809 53.437 52.037 -0.683 0.000 0.628 36 A CB -1.031 17.164 19.000 -1.341 0.000 0.814 36 A HN 0.742 nan 8.150 nan 0.000 0.444 37 T N -1.946 112.280 114.554 -0.546 0.000 2.814 37 T HA 0.355 4.706 4.350 0.001 0.000 0.284 37 T C 0.312 174.852 174.700 -0.266 0.000 0.998 37 T CA 0.173 62.052 62.100 -0.368 0.000 0.935 37 T CB 0.688 69.276 68.868 -0.466 0.000 1.167 37 T HN 0.319 nan 8.240 nan 0.000 0.545 38 D N -0.615 119.711 120.400 -0.124 0.000 2.370 38 D HA 0.082 4.722 4.640 0.001 0.000 0.230 38 D C 0.575 176.911 176.300 0.060 0.000 1.143 38 D CA -0.292 53.706 54.000 -0.004 0.000 0.834 38 D CB -0.675 40.182 40.800 0.095 0.000 0.944 38 D HN 0.856 nan 8.370 nan 0.000 0.504 39 H N -1.603 117.474 119.070 0.011 0.000 2.967 39 H HA 0.370 4.926 4.556 0.001 0.000 0.318 39 H C -0.446 174.884 175.328 0.003 0.000 1.375 39 H CA -1.155 54.925 56.048 0.054 0.000 1.132 39 H CB 0.519 30.364 29.762 0.138 0.000 1.848 39 H HN 0.010 nan 8.280 nan 0.000 0.524 40 I N -2.293 118.329 120.570 0.086 0.000 2.934 40 I HA 0.660 4.830 4.170 0.001 0.000 0.315 40 I C 1.072 177.266 176.117 0.129 0.000 0.997 40 I CA 0.105 61.375 61.300 -0.051 0.000 1.184 40 I CB 1.450 39.291 38.000 -0.264 0.000 1.400 40 I HN 0.964 nan 8.210 nan 0.000 0.549 41 G N 1.065 109.911 108.800 0.076 0.000 2.284 41 G HA2 -0.052 3.908 3.960 0.001 0.000 0.216 41 G HA3 -0.052 3.908 3.960 0.001 0.000 0.216 41 G C 0.994 176.032 174.900 0.229 0.000 1.009 41 G CA 0.178 45.380 45.100 0.171 0.000 0.625 41 G HN 2.005 nan 8.290 nan 0.000 0.501 42 G N 0.651 109.622 108.800 0.285 0.000 2.690 42 G HA2 -0.432 3.528 3.960 0.001 0.000 0.334 42 G HA3 -0.432 3.528 3.960 0.001 0.000 0.334 42 G C 1.008 176.112 174.900 0.339 0.000 1.250 42 G CA 1.613 46.951 45.100 0.397 0.000 0.994 42 G HN 1.183 nan 8.290 nan 0.000 0.549 43 R N 0.336 120.961 120.500 0.208 0.000 2.357 43 R HA 0.184 4.524 4.340 0.001 0.000 0.202 43 R C 0.862 177.194 176.300 0.052 0.000 1.047 43 R CA 0.570 56.643 56.100 -0.046 0.000 1.034 43 R CB -0.168 30.006 30.300 -0.211 0.000 0.875 43 R HN 0.425 nan 8.270 nan 0.000 0.473 44 M N 0.256 119.944 119.600 0.147 0.000 2.103 44 M HA 0.181 4.662 4.480 0.001 0.000 0.350 44 M C -1.077 175.411 176.300 0.313 0.000 1.100 44 M CA -0.340 55.034 55.300 0.123 0.000 1.042 44 M CB 1.341 33.922 32.600 -0.032 0.000 1.368 44 M HN -0.080 nan 8.290 nan 0.000 0.404 45 H N 2.887 122.078 119.070 0.202 0.000 3.042 45 H HA 0.378 4.934 4.556 0.001 0.000 0.345 45 H C -1.421 173.985 175.328 0.129 0.000 1.052 45 H CA -0.937 55.214 56.048 0.172 0.000 1.311 45 H CB 1.413 31.304 29.762 0.215 0.000 1.810 45 H HN 0.592 nan 8.280 nan 0.000 0.505 46 K N 2.636 122.764 120.400 -0.453 0.000 2.132 46 K HA 0.716 5.037 4.320 0.001 0.000 0.241 46 K C -0.849 175.486 176.600 -0.442 0.000 1.000 46 K CA -0.774 55.321 56.287 -0.320 0.000 0.911 46 K CB 2.149 34.535 32.500 -0.190 0.000 1.093 46 K HN 0.436 nan 8.250 nan 0.000 0.460 47 T N -0.226 114.166 114.554 -0.270 0.000 2.889 47 T HA 0.161 4.512 4.350 0.001 0.000 0.315 47 T C -1.609 172.991 174.700 -0.166 0.000 1.291 47 T CA -0.897 61.077 62.100 -0.211 0.000 1.028 47 T CB 1.255 70.034 68.868 -0.149 0.000 1.235 47 T HN 0.769 nan 8.240 nan 0.000 0.491 48 N N 2.713 121.346 118.700 -0.113 0.000 2.497 48 N HA 0.369 5.110 4.740 0.001 0.000 0.271 48 N C -1.439 174.056 175.510 -0.024 0.000 1.142 48 N CA 0.061 53.054 53.050 -0.095 0.000 0.965 48 N CB 0.422 38.861 38.487 -0.079 0.000 1.077 48 N HN 0.478 nan 8.380 nan 0.000 0.462 49 F N 3.018 122.818 119.950 -0.250 0.000 2.588 49 F HA 0.451 4.978 4.527 0.001 0.000 0.318 49 F C 0.025 175.701 175.800 -0.207 0.000 1.155 49 F CA -0.159 57.703 58.000 -0.230 0.000 0.967 49 F CB 1.100 39.902 39.000 -0.329 0.000 1.236 49 F HN 0.667 nan 8.300 nan 0.000 0.455 50 A N 3.766 126.139 122.820 -0.746 0.000 2.745 50 A HA 0.150 4.470 4.320 0.001 0.000 0.296 50 A C 1.570 178.983 177.584 -0.285 0.000 1.500 50 A CA 1.482 53.169 52.037 -0.584 0.000 0.766 50 A CB -2.256 16.353 19.000 -0.651 0.000 1.030 50 A HN 2.779 nan 8.150 nan 0.000 0.489 51 G N -2.022 106.647 108.800 -0.220 0.000 2.203 51 G HA2 -0.091 3.869 3.960 0.001 0.000 0.263 51 G HA3 -0.091 3.869 3.960 0.001 0.000 0.263 51 G C 0.265 175.081 174.900 -0.140 0.000 1.012 51 G CA 1.106 46.119 45.100 -0.145 0.000 0.749 51 G HN 2.547 nan 8.290 nan 0.000 0.512 52 I N -4.491 115.969 120.570 -0.184 0.000 2.969 52 I HA 0.656 4.826 4.170 0.001 0.000 0.307 52 I C -0.840 175.133 176.117 -0.239 0.000 1.149 52 I CA -1.703 59.465 61.300 -0.221 0.000 1.008 52 I CB 1.868 39.647 38.000 -0.369 0.000 1.232 52 I HN -0.165 nan 8.210 nan 0.000 0.435 53 N N 3.249 121.817 118.700 -0.219 0.000 2.419 53 N HA 0.535 5.275 4.740 0.001 0.000 0.264 53 N C -0.468 174.872 175.510 -0.282 0.000 1.031 53 N CA -0.287 52.640 53.050 -0.205 0.000 0.951 53 N CB 1.877 40.285 38.487 -0.131 0.000 1.101 53 N HN 0.613 nan 8.380 nan 0.000 0.488 54 V N -0.644 119.056 119.914 -0.356 0.000 3.019 54 V HA 0.580 4.701 4.120 0.001 0.000 0.317 54 V C 0.076 176.025 176.094 -0.242 0.000 1.094 54 V CA -0.952 61.092 62.300 -0.426 0.000 1.000 54 V CB 2.144 33.376 31.823 -0.983 0.000 1.060 54 V HN 0.312 nan 8.190 nan 0.000 0.443 55 E N 1.706 121.874 120.200 -0.054 0.000 2.194 55 E HA 0.387 4.737 4.350 0.001 0.000 0.284 55 E C 0.430 177.185 176.600 0.258 0.000 1.035 55 E CA -0.123 56.337 56.400 0.099 0.000 0.836 55 E CB 1.773 31.555 29.700 0.137 0.000 1.070 55 E HN 0.702 nan 8.360 nan 0.000 0.401 56 L N 1.428 122.811 121.223 0.268 0.000 2.341 56 L HA 0.066 4.406 4.340 0.001 0.000 0.214 56 L C 1.395 178.699 176.870 0.723 0.000 1.115 56 L CA 0.851 55.968 54.840 0.461 0.000 0.820 56 L CB 0.087 42.366 42.059 0.367 0.000 0.944 56 L HN 0.516 nan 8.230 nan 0.000 0.452 57 G N -1.048 108.081 108.800 0.548 0.000 3.364 57 G HA2 0.564 4.524 3.960 0.001 0.000 0.191 57 G HA3 0.564 4.524 3.960 0.001 0.000 0.191 57 G C -0.449 174.591 174.900 0.235 0.000 1.352 57 G CA 0.183 45.471 45.100 0.313 0.000 0.758 57 G HN 0.123 nan 8.290 nan 0.000 0.730 58 A N -0.581 122.322 122.820 0.138 0.000 2.520 58 A HA 0.390 4.710 4.320 0.001 0.000 0.235 58 A C 0.596 178.404 177.584 0.374 0.000 1.065 58 A CA 1.090 53.253 52.037 0.210 0.000 0.764 58 A CB 0.040 19.074 19.000 0.056 0.000 1.002 58 A HN 0.733 nan 8.150 nan 0.000 0.502 59 N N -0.671 118.249 118.700 0.367 0.000 2.028 59 N HA 0.113 4.853 4.740 0.001 0.000 0.230 59 N C -0.718 174.583 175.510 -0.348 0.000 1.354 59 N CA -0.281 52.708 53.050 -0.102 0.000 0.855 59 N CB 0.351 38.547 38.487 -0.484 0.000 1.111 59 N HN 0.750 nan 8.380 nan 0.000 0.480 60 W N 1.593 122.957 121.300 0.106 0.000 2.706 60 W HA 0.527 5.188 4.660 0.001 0.000 0.346 60 W C -0.668 175.987 176.519 0.226 0.000 1.071 60 W CA -0.542 56.874 57.345 0.118 0.000 1.206 60 W CB 1.473 31.074 29.460 0.235 0.000 1.413 60 W HN -0.406 nan 8.180 nan 0.000 0.542 61 V N 2.618 122.799 119.914 0.445 0.000 2.348 61 V HA 0.117 4.237 4.120 0.001 0.000 0.270 61 V C 0.032 176.361 176.094 0.391 0.000 1.037 61 V CA -0.352 62.209 62.300 0.436 0.000 0.872 61 V CB 0.721 32.799 31.823 0.425 0.000 1.002 61 V HN 0.367 nan 8.190 nan 0.000 0.464 62 E N 3.565 123.967 120.200 0.337 0.000 2.156 62 E HA 0.593 4.944 4.350 0.001 0.000 0.279 62 E C 0.461 177.034 176.600 -0.046 0.000 0.965 62 E CA -0.186 56.342 56.400 0.214 0.000 0.789 62 E CB 1.756 31.576 29.700 0.200 0.000 1.098 62 E HN 0.961 nan 8.360 nan 0.000 0.397 63 G N 1.511 110.343 108.800 0.054 0.000 2.830 63 G HA2 -0.096 3.865 3.960 0.001 0.000 0.298 63 G HA3 -0.096 3.865 3.960 0.001 0.000 0.298 63 G C -0.701 174.157 174.900 -0.070 0.000 1.031 63 G CA -0.601 44.490 45.100 -0.015 0.000 1.179 63 G HN 0.358 nan 8.290 nan 0.000 0.527 64 V N 2.699 122.587 119.914 -0.044 0.000 3.087 64 V HA 0.745 4.866 4.120 0.001 0.000 0.306 64 V C 0.673 176.707 176.094 -0.100 0.000 1.187 64 V CA -0.263 61.892 62.300 -0.241 0.000 0.999 64 V CB 2.067 33.555 31.823 -0.559 0.000 1.049 64 V HN 1.036 nan 8.190 nan 0.000 0.431 65 N N 0.294 118.921 118.700 -0.121 0.000 2.948 65 N HA -0.131 4.610 4.740 0.001 0.000 0.239 65 N C 0.358 175.878 175.510 0.018 0.000 0.954 65 N CA 1.280 54.313 53.050 -0.028 0.000 0.941 65 N CB -1.013 37.480 38.487 0.009 0.000 1.101 65 N HN 1.071 nan 8.380 nan 0.000 0.579 66 G N -0.650 108.172 108.800 0.036 0.000 2.543 66 G HA2 0.533 4.493 3.960 0.001 0.000 0.267 66 G HA3 0.533 4.493 3.960 0.001 0.000 0.267 66 G C 1.153 176.085 174.900 0.054 0.000 1.406 66 G CA 0.151 45.282 45.100 0.052 0.000 1.048 66 G HN 0.141 nan 8.290 nan 0.000 0.548 67 G N -1.262 107.564 108.800 0.042 0.000 2.471 67 G HA2 0.081 4.042 3.960 0.001 0.000 0.219 67 G HA3 0.081 4.042 3.960 0.001 0.000 0.219 67 G C 0.751 175.689 174.900 0.063 0.000 1.125 67 G CA 0.608 45.730 45.100 0.037 0.000 0.775 67 G HN 0.448 nan 8.290 nan 0.000 0.548 68 K N -0.879 119.588 120.400 0.111 0.000 2.395 68 K HA 0.524 4.845 4.320 0.001 0.000 0.247 68 K C -1.159 175.608 176.600 0.279 0.000 0.973 68 K CA -1.113 55.283 56.287 0.181 0.000 0.828 68 K CB 2.199 34.818 32.500 0.198 0.000 1.272 68 K HN 0.038 nan 8.250 nan 0.000 0.439 69 M N 2.615 122.335 119.600 0.199 0.000 2.146 69 M HA 0.148 4.628 4.480 0.001 0.000 0.357 69 M C -0.386 175.815 176.300 -0.165 0.000 1.261 69 M CA -0.263 55.082 55.300 0.074 0.000 1.106 69 M CB 0.435 33.069 32.600 0.057 0.000 1.612 69 M HN 0.408 nan 8.290 nan 0.000 0.470 70 N N 6.969 125.367 118.700 -0.504 0.000 2.475 70 N HA 0.175 4.916 4.740 0.001 0.000 0.267 70 N C -2.035 173.159 175.510 -0.526 0.000 1.169 70 N CA -1.571 50.740 53.050 -1.231 0.000 0.947 70 N CB 1.024 38.936 38.487 -0.958 0.000 1.061 70 N HN 0.478 nan 8.380 nan 0.000 0.466 71 P HA -0.124 nan 4.420 nan 0.000 0.221 71 P C 1.318 178.460 177.300 -0.264 0.000 1.145 71 P CA 0.787 63.752 63.100 -0.224 0.000 0.795 71 P CB 0.409 32.064 31.700 -0.076 0.000 0.775 72 I N -1.788 118.633 120.570 -0.249 0.000 2.761 72 I HA -0.110 4.061 4.170 0.001 0.000 0.261 72 I C 2.498 178.592 176.117 -0.038 0.000 1.198 72 I CA 0.491 61.701 61.300 -0.151 0.000 1.482 72 I CB -1.505 36.503 38.000 0.014 0.000 1.100 72 I HN 0.116 nan 8.210 nan 0.000 0.445 73 W N 3.706 124.877 121.300 -0.215 0.000 2.333 73 W HA -0.182 4.478 4.660 0.001 0.000 0.316 73 W C -0.794 175.622 176.519 -0.171 0.000 1.215 73 W CA 1.654 58.886 57.345 -0.189 0.000 1.278 73 W CB -1.296 28.033 29.460 -0.219 0.000 1.154 73 W HN 0.069 nan 8.180 nan 0.000 0.486 74 P HA -0.168 nan 4.420 nan 0.000 0.218 74 P C 1.622 178.692 177.300 -0.383 0.000 1.149 74 P CA 1.973 64.846 63.100 -0.379 0.000 0.817 74 P CB -0.303 31.290 31.700 -0.178 0.000 0.785 75 I N -1.547 118.841 120.570 -0.303 0.000 2.252 75 I HA -0.180 3.990 4.170 0.001 0.000 0.245 75 I C 2.187 178.089 176.117 -0.358 0.000 1.102 75 I CA 1.231 62.342 61.300 -0.314 0.000 1.385 75 I CB -0.744 37.123 38.000 -0.221 0.000 1.064 75 I HN -0.171 nan 8.210 nan 0.000 0.414 76 V N 0.982 120.683 119.914 -0.355 0.000 2.307 76 V HA -0.250 3.870 4.120 0.001 0.000 0.245 76 V C 2.104 177.866 176.094 -0.553 0.000 1.045 76 V CA 2.225 64.302 62.300 -0.372 0.000 1.024 76 V CB -0.699 30.957 31.823 -0.279 0.000 0.651 76 V HN 0.429 nan 8.190 nan 0.000 0.449 77 N N -1.110 117.021 118.700 -0.949 0.000 2.446 77 N HA -0.040 4.700 4.740 0.001 0.000 0.179 77 N C 1.677 176.842 175.510 -0.576 0.000 1.054 77 N CA 1.205 53.673 53.050 -0.971 0.000 0.905 77 N CB 0.333 37.785 38.487 -1.726 0.000 0.973 77 N HN 0.377 nan 8.380 nan 0.000 0.448 78 S N -2.348 113.057 115.700 -0.491 0.000 3.039 78 S HA 0.110 4.580 4.470 0.001 0.000 0.251 78 S C 1.573 176.015 174.600 -0.263 0.000 1.064 78 S CA 0.169 58.178 58.200 -0.318 0.000 0.822 78 S CB -0.107 62.934 63.200 -0.264 0.000 0.802 78 S HN 0.226 nan 8.310 nan 0.000 0.519 79 T N 3.291 117.665 114.554 -0.300 0.000 2.701 79 T HA 0.115 4.466 4.350 0.001 0.000 0.263 79 T C 1.621 176.141 174.700 -0.299 0.000 1.040 79 T CA 1.123 63.042 62.100 -0.302 0.000 1.147 79 T CB -0.324 68.270 68.868 -0.458 0.000 0.865 79 T HN 0.177 nan 8.240 nan 0.000 0.426 80 L N -0.154 120.871 121.223 -0.329 0.000 2.416 80 L HA 0.264 4.605 4.340 0.001 0.000 0.216 80 L C 0.588 177.346 176.870 -0.186 0.000 1.098 80 L CA 0.133 54.828 54.840 -0.240 0.000 0.840 80 L CB -0.285 41.643 42.059 -0.218 0.000 0.981 80 L HN 0.191 nan 8.230 nan 0.000 0.462 81 K N 1.387 121.652 120.400 -0.225 0.000 3.150 81 K HA -0.161 4.160 4.320 0.001 0.000 0.267 81 K C -0.414 176.093 176.600 -0.156 0.000 1.028 81 K CA 0.217 56.385 56.287 -0.198 0.000 0.753 81 K CB -1.738 30.674 32.500 -0.146 0.000 1.288 81 K HN 0.275 nan 8.250 nan 0.000 0.473 82 L N 0.735 121.860 121.223 -0.164 0.000 2.426 82 L HA 0.188 4.528 4.340 0.001 0.000 0.271 82 L C 1.174 177.990 176.870 -0.090 0.000 1.169 82 L CA -0.375 54.405 54.840 -0.100 0.000 0.836 82 L CB 0.527 42.532 42.059 -0.091 0.000 1.112 82 L HN 0.249 nan 8.230 nan 0.000 0.465 83 R N 2.947 123.423 120.500 -0.041 0.000 2.522 83 R HA 0.084 4.424 4.340 0.001 0.000 0.284 83 R C -0.656 175.651 176.300 0.011 0.000 1.032 83 R CA 0.137 56.215 56.100 -0.037 0.000 1.049 83 R CB 0.217 30.537 30.300 0.032 0.000 0.956 83 R HN 0.891 nan 8.270 nan 0.000 0.422 84 N N 2.004 120.653 118.700 -0.086 0.000 2.708 84 N HA 0.424 5.165 4.740 0.001 0.000 0.257 84 N C -1.763 173.691 175.510 -0.095 0.000 1.373 84 N CA -0.828 52.291 53.050 0.116 0.000 0.843 84 N CB 1.054 39.686 38.487 0.242 0.000 1.503 84 N HN 0.263 nan 8.380 nan 0.000 0.504 85 F N -0.796 119.349 119.950 0.325 0.000 2.574 85 F HA 0.488 5.015 4.527 0.001 0.000 0.313 85 F C 0.308 176.205 175.800 0.162 0.000 1.130 85 F CA -0.776 57.364 58.000 0.232 0.000 0.936 85 F CB 2.199 41.263 39.000 0.107 0.000 1.219 85 F HN 0.454 nan 8.300 nan 0.000 0.445 86 R N 1.495 122.038 120.500 0.072 0.000 2.442 86 R HA 0.408 4.749 4.340 0.001 0.000 0.291 86 R C -0.511 175.757 176.300 -0.053 0.000 1.069 86 R CA 0.062 55.888 56.100 -0.455 0.000 1.022 86 R CB 0.600 30.604 30.300 -0.494 0.000 0.976 86 R HN 0.700 nan 8.270 nan 0.000 0.443 87 S N 2.819 118.534 115.700 0.025 0.000 2.513 87 S HA 0.073 4.544 4.470 0.001 0.000 0.276 87 S C -0.651 173.823 174.600 -0.210 0.000 1.254 87 S CA -0.552 57.690 58.200 0.069 0.000 1.053 87 S CB 1.182 64.500 63.200 0.197 0.000 0.958 87 S HN 0.535 nan 8.310 nan 0.000 0.491 88 D N 1.505 121.792 120.400 -0.188 0.000 2.425 88 D HA 0.298 4.939 4.640 0.001 0.000 0.240 88 D C -0.595 175.575 176.300 -0.218 0.000 1.080 88 D CA -0.649 53.278 54.000 -0.121 0.000 0.836 88 D CB 0.506 41.354 40.800 0.080 0.000 1.125 88 D HN 0.406 nan 8.370 nan 0.000 0.525 89 F N 1.279 121.269 119.950 0.066 0.000 2.693 89 F HA 0.125 4.652 4.527 0.001 0.000 0.303 89 F C 1.638 177.432 175.800 -0.009 0.000 1.097 89 F CA -0.442 57.550 58.000 -0.013 0.000 1.330 89 F CB 0.517 39.446 39.000 -0.118 0.000 1.067 89 F HN 0.238 nan 8.300 nan 0.000 0.565 90 D N -0.506 119.962 120.400 0.113 0.000 2.309 90 D HA -0.174 4.467 4.640 0.001 0.000 0.212 90 D C 1.113 177.240 176.300 -0.287 0.000 0.968 90 D CA 1.367 55.299 54.000 -0.114 0.000 0.882 90 D CB -0.216 40.424 40.800 -0.266 0.000 0.918 90 D HN 0.356 nan 8.370 nan 0.000 0.503 91 Y N -0.062 120.267 120.300 0.049 0.000 2.485 91 Y HA 0.251 4.801 4.550 0.001 0.000 0.260 91 Y C 1.931 177.858 175.900 0.045 0.000 1.173 91 Y CA -0.260 57.866 58.100 0.044 0.000 1.252 91 Y CB -0.104 38.390 38.460 0.056 0.000 1.123 91 Y HN -0.113 nan 8.280 nan 0.000 0.524 92 L N -0.329 120.968 121.223 0.123 0.000 2.081 92 L HA -0.294 4.047 4.340 0.001 0.000 0.212 92 L C 2.558 179.446 176.870 0.030 0.000 1.080 92 L CA 1.342 56.217 54.840 0.059 0.000 0.754 92 L CB -0.551 41.442 42.059 -0.110 0.000 0.893 92 L HN 0.340 nan 8.230 nan 0.000 0.433 93 A N -0.788 122.028 122.820 -0.006 0.000 2.076 93 A HA -0.224 4.096 4.320 0.001 0.000 0.220 93 A C 2.089 179.685 177.584 0.021 0.000 1.160 93 A CA 1.374 53.399 52.037 -0.020 0.000 0.653 93 A CB -0.340 18.634 19.000 -0.044 0.000 0.801 93 A HN 0.547 nan 8.150 nan 0.000 0.455 94 Q N -0.632 119.205 119.800 0.061 0.000 2.360 94 Q HA 0.101 4.441 4.340 0.001 0.000 0.202 94 Q C -0.202 175.813 176.000 0.024 0.000 0.915 94 Q CA 0.098 55.936 55.803 0.058 0.000 0.943 94 Q CB 0.252 29.059 28.738 0.115 0.000 1.064 94 Q HN 0.573 nan 8.270 nan 0.000 0.511 95 N N 0.273 119.007 118.700 0.057 0.000 2.571 95 N HA 0.150 4.891 4.740 0.001 0.000 0.298 95 N C -1.364 174.221 175.510 0.124 0.000 1.671 95 N CA 0.120 53.214 53.050 0.074 0.000 0.900 95 N CB 1.903 40.545 38.487 0.260 0.000 1.365 95 N HN -0.112 nan 8.380 nan 0.000 0.493 96 V N 1.948 121.881 119.914 0.031 0.000 2.357 96 V HA 0.345 4.466 4.120 0.001 0.000 0.284 96 V C -0.578 175.605 176.094 0.149 0.000 1.018 96 V CA -0.569 61.838 62.300 0.178 0.000 0.841 96 V CB 0.462 32.371 31.823 0.143 0.000 0.991 96 V HN 0.155 nan 8.190 nan 0.000 0.437 97 Y N 3.515 123.964 120.300 0.249 0.000 2.308 97 Y HA 0.399 4.949 4.550 0.001 0.000 0.329 97 Y C 0.945 176.925 175.900 0.133 0.000 1.111 97 Y CA -0.496 57.687 58.100 0.137 0.000 1.179 97 Y CB 0.971 39.479 38.460 0.080 0.000 1.201 97 Y HN 0.488 nan 8.280 nan 0.000 0.483 98 K N 1.657 122.047 120.400 -0.015 0.000 2.258 98 K HA -0.016 4.305 4.320 0.001 0.000 0.264 98 K C 1.091 177.711 176.600 0.033 0.000 1.007 98 K CA -0.303 55.885 56.287 -0.166 0.000 0.941 98 K CB 0.727 32.962 32.500 -0.441 0.000 0.966 98 K HN 0.795 nan 8.250 nan 0.000 0.480 99 E N 1.369 121.542 120.200 -0.046 0.000 2.130 99 E HA -0.242 4.109 4.350 0.001 0.000 0.196 99 E C 0.161 176.881 176.600 0.199 0.000 0.998 99 E CA 1.483 57.875 56.400 -0.014 0.000 0.806 99 E CB 0.235 29.914 29.700 -0.035 0.000 0.738 99 E HN 0.439 nan 8.360 nan 0.000 0.459 100 D N -0.709 119.741 120.400 0.084 0.000 2.388 100 D HA 0.203 4.844 4.640 0.001 0.000 0.221 100 D C 0.028 176.349 176.300 0.035 0.000 1.133 100 D CA 0.744 54.785 54.000 0.068 0.000 0.831 100 D CB 0.904 41.722 40.800 0.029 0.000 0.962 100 D HN 0.263 nan 8.370 nan 0.000 0.502 101 G N -0.185 108.641 108.800 0.043 0.000 2.841 101 G HA2 0.419 4.379 3.960 0.001 0.000 0.684 101 G HA3 0.419 4.379 3.960 0.001 0.000 0.684 101 G C 0.148 175.031 174.900 -0.027 0.000 1.273 101 G CA -0.371 44.734 45.100 0.007 0.000 0.811 101 G HN 0.536 nan 8.290 nan 0.000 0.631 102 G N -1.101 107.707 108.800 0.015 0.000 2.787 102 G HA2 0.401 4.362 3.960 0.001 0.000 0.685 102 G HA3 0.401 4.362 3.960 0.001 0.000 0.685 102 G C 0.459 175.230 174.900 -0.215 0.000 1.437 102 G CA 0.262 45.329 45.100 -0.056 0.000 0.872 102 G HN 2.417 nan 8.290 nan 0.000 0.566 103 V N -0.863 118.841 119.914 -0.350 0.000 2.904 103 V HA 0.753 4.874 4.120 0.001 0.000 0.305 103 V C 0.722 176.701 176.094 -0.192 0.000 1.067 103 V CA -1.156 60.902 62.300 -0.403 0.000 1.044 103 V CB 1.029 32.577 31.823 -0.459 0.000 1.050 103 V HN 0.849 nan 8.190 nan 0.000 0.475 104 Y N 0.423 120.670 120.300 -0.088 0.000 2.295 104 Y HA 0.336 4.887 4.550 0.001 0.000 0.331 104 Y C 0.868 176.776 175.900 0.014 0.000 1.311 104 Y CA 0.440 58.546 58.100 0.010 0.000 1.430 104 Y CB 0.474 38.993 38.460 0.099 0.000 1.339 104 Y HN 0.942 nan 8.280 nan 0.000 0.552 105 D N 0.980 121.530 120.400 0.251 0.000 2.458 105 D HA -0.077 4.564 4.640 0.001 0.000 0.243 105 D C 1.014 177.416 176.300 0.169 0.000 1.146 105 D CA 0.294 54.391 54.000 0.162 0.000 0.877 105 D CB 0.765 41.648 40.800 0.139 0.000 1.176 105 D HN 0.675 nan 8.370 nan 0.000 0.461 106 E N 2.444 122.698 120.200 0.091 0.000 2.058 106 E HA -0.271 4.079 4.350 0.001 0.000 0.194 106 E C 0.738 177.366 176.600 0.047 0.000 0.997 106 E CA 1.466 57.899 56.400 0.056 0.000 0.801 106 E CB 0.139 29.862 29.700 0.038 0.000 0.746 106 E HN 0.585 nan 8.360 nan 0.000 0.450 107 D N -0.412 120.029 120.400 0.068 0.000 2.144 107 D HA -0.172 4.469 4.640 0.001 0.000 0.199 107 D C 1.697 178.047 176.300 0.082 0.000 0.984 107 D CA 0.855 54.889 54.000 0.058 0.000 0.834 107 D CB -0.410 40.428 40.800 0.063 0.000 0.955 107 D HN 0.318 nan 8.370 nan 0.000 0.465 108 Y N 2.020 122.319 120.300 -0.002 0.000 2.163 108 Y HA -0.195 4.355 4.550 0.001 0.000 0.288 108 Y C 2.201 178.074 175.900 -0.044 0.000 1.136 108 Y CA 0.869 58.961 58.100 -0.014 0.000 1.147 108 Y CB -0.581 37.884 38.460 0.009 0.000 0.987 108 Y HN -0.217 nan 8.280 nan 0.000 0.509 109 V N 0.606 120.376 119.914 -0.240 0.000 2.295 109 V HA -0.323 3.797 4.120 0.001 0.000 0.246 109 V C 2.384 178.320 176.094 -0.264 0.000 1.049 109 V CA 2.215 64.295 62.300 -0.365 0.000 1.024 109 V CB -0.964 30.755 31.823 -0.174 0.000 0.648 109 V HN 0.346 nan 8.190 nan 0.000 0.447 110 Q N 0.491 120.203 119.800 -0.146 0.000 2.135 110 Q HA -0.216 4.124 4.340 0.001 0.000 0.204 110 Q C 2.130 178.055 176.000 -0.126 0.000 0.981 110 Q CA 1.825 57.560 55.803 -0.114 0.000 0.856 110 Q CB -0.333 28.363 28.738 -0.070 0.000 0.902 110 Q HN 0.603 nan 8.270 nan 0.000 0.425 111 K N -0.716 119.600 120.400 -0.140 0.000 2.057 111 K HA -0.095 4.225 4.320 0.001 0.000 0.207 111 K C 2.000 178.506 176.600 -0.157 0.000 1.049 111 K CA 1.103 57.319 56.287 -0.117 0.000 0.931 111 K CB 0.002 32.458 32.500 -0.073 0.000 0.714 111 K HN 0.077 nan 8.250 nan 0.000 0.440 112 R N 0.898 121.230 120.500 -0.279 0.000 2.092 112 R HA -0.027 4.314 4.340 0.001 0.000 0.231 112 R C 2.205 178.413 176.300 -0.154 0.000 1.119 112 R CA 1.108 57.055 56.100 -0.254 0.000 0.970 112 R CB -0.756 29.305 30.300 -0.397 0.000 0.864 112 R HN 0.298 nan 8.270 nan 0.000 0.440 113 I N 0.851 121.331 120.570 -0.150 0.000 2.252 113 I HA -0.220 3.951 4.170 0.001 0.000 0.245 113 I C 2.001 178.076 176.117 -0.071 0.000 1.102 113 I CA 1.286 62.529 61.300 -0.095 0.000 1.385 113 I CB -0.299 37.642 38.000 -0.097 0.000 1.064 113 I HN 0.197 nan 8.210 nan 0.000 0.414 114 E N 0.536 120.690 120.200 -0.076 0.000 2.110 114 E HA -0.219 4.132 4.350 0.001 0.000 0.193 114 E C 2.199 178.773 176.600 -0.044 0.000 0.988 114 E CA 0.889 57.256 56.400 -0.056 0.000 0.804 114 E CB -0.034 29.634 29.700 -0.053 0.000 0.745 114 E HN 0.301 nan 8.360 nan 0.000 0.458 115 L N 0.696 121.890 121.223 -0.049 0.000 2.056 115 L HA -0.106 4.234 4.340 0.001 0.000 0.207 115 L C 2.281 179.142 176.870 -0.014 0.000 1.078 115 L CA 1.877 56.697 54.840 -0.033 0.000 0.749 115 L CB -1.117 40.917 42.059 -0.042 0.000 0.901 115 L HN 0.068 nan 8.230 nan 0.000 0.433 116 A N -0.653 122.160 122.820 -0.011 0.000 1.930 116 A HA -0.202 4.119 4.320 0.001 0.000 0.217 116 A C 1.890 179.493 177.584 0.031 0.000 1.175 116 A CA 1.691 53.746 52.037 0.029 0.000 0.627 116 A CB -0.458 18.560 19.000 0.031 0.000 0.815 116 A HN 0.440 nan 8.150 nan 0.000 0.443 117 D N 0.016 120.412 120.400 -0.007 0.000 2.117 117 D HA -0.110 4.530 4.640 0.001 0.000 0.198 117 D C 2.509 178.807 176.300 -0.003 0.000 0.982 117 D CA 1.768 55.757 54.000 -0.018 0.000 0.828 117 D CB -0.352 40.425 40.800 -0.039 0.000 0.967 117 D HN 0.574 nan 8.370 nan 0.000 0.464 118 S N -0.029 115.666 115.700 -0.008 0.000 2.402 118 S HA -0.095 4.375 4.470 0.001 0.000 0.229 118 S C 2.213 176.815 174.600 0.004 0.000 1.021 118 S CA 0.668 58.863 58.200 -0.008 0.000 0.974 118 S CB -0.617 62.572 63.200 -0.018 0.000 0.800 118 S HN 0.070 nan 8.310 nan 0.000 0.484 119 V N 2.320 122.244 119.914 0.017 0.000 2.343 119 V HA -0.162 3.958 4.120 0.001 0.000 0.247 119 V C 2.824 178.951 176.094 0.053 0.000 1.051 119 V CA 2.232 64.549 62.300 0.028 0.000 1.036 119 V CB -0.815 31.032 31.823 0.041 0.000 0.654 119 V HN 0.648 nan 8.190 nan 0.000 0.451 120 E N 0.044 120.299 120.200 0.091 0.000 2.110 120 E HA -0.246 4.105 4.350 0.001 0.000 0.193 120 E C 2.138 178.775 176.600 0.063 0.000 0.988 120 E CA 1.429 57.907 56.400 0.129 0.000 0.804 120 E CB -0.052 29.746 29.700 0.163 0.000 0.745 120 E HN 0.714 nan 8.360 nan 0.000 0.458 121 E N 0.013 120.231 120.200 0.031 0.000 2.110 121 E HA -0.197 4.153 4.350 0.001 0.000 0.193 121 E C 2.115 178.720 176.600 0.007 0.000 0.988 121 E CA 1.213 57.620 56.400 0.011 0.000 0.804 121 E CB -0.121 29.578 29.700 -0.003 0.000 0.745 121 E HN 0.408 nan 8.360 nan 0.000 0.458 122 M N 0.293 119.897 119.600 0.007 0.000 2.296 122 M HA -0.049 4.431 4.480 0.001 0.000 0.265 122 M C 2.349 178.650 176.300 0.003 0.000 1.064 122 M CA 1.242 56.542 55.300 0.001 0.000 1.109 122 M CB -0.138 32.460 32.600 -0.004 0.000 1.396 122 M HN 0.177 nan 8.290 nan 0.000 0.430 123 G N 0.062 108.869 108.800 0.011 0.000 2.408 123 G HA2 -0.174 3.786 3.960 0.001 0.000 0.217 123 G HA3 -0.174 3.786 3.960 0.001 0.000 0.217 123 G C 1.309 176.206 174.900 -0.004 0.000 1.150 123 G CA 0.556 45.657 45.100 0.002 0.000 0.776 123 G HN 0.467 nan 8.290 nan 0.000 0.542 124 E N 0.356 120.560 120.200 0.007 0.000 2.110 124 E HA -0.101 4.250 4.350 0.001 0.000 0.193 124 E C 2.489 179.081 176.600 -0.014 0.000 0.988 124 E CA 0.880 57.279 56.400 -0.003 0.000 0.804 124 E CB -0.053 29.650 29.700 0.004 0.000 0.745 124 E HN 0.371 nan 8.360 nan 0.000 0.458 125 K N 0.437 120.831 120.400 -0.010 0.000 2.057 125 K HA -0.148 4.172 4.320 0.001 0.000 0.206 125 K C 2.247 178.837 176.600 -0.016 0.000 1.050 125 K CA 0.776 57.055 56.287 -0.013 0.000 0.935 125 K CB -0.174 32.321 32.500 -0.010 0.000 0.715 125 K HN 0.042 nan 8.250 nan 0.000 0.439 126 L N 0.991 122.206 121.223 -0.015 0.000 2.017 126 L HA -0.151 4.189 4.340 0.001 0.000 0.208 126 L C 2.273 179.129 176.870 -0.025 0.000 1.073 126 L CA 1.746 56.576 54.840 -0.016 0.000 0.745 126 L CB -0.817 41.233 42.059 -0.015 0.000 0.894 126 L HN -0.004 nan 8.230 nan 0.000 0.432 127 S N -0.634 115.046 115.700 -0.033 0.000 2.374 127 S HA -0.237 4.234 4.470 0.001 0.000 0.227 127 S C 2.132 176.703 174.600 -0.049 0.000 1.037 127 S CA 1.304 59.475 58.200 -0.049 0.000 1.024 127 S CB -0.582 62.585 63.200 -0.056 0.000 0.861 127 S HN 0.721 nan 8.310 nan 0.000 0.456 128 A N 0.412 123.207 122.820 -0.040 0.000 1.978 128 A HA -0.120 4.200 4.320 0.001 0.000 0.220 128 A C 2.272 179.834 177.584 -0.036 0.000 1.170 128 A CA 2.272 54.284 52.037 -0.041 0.000 0.636 128 A CB -1.136 17.845 19.000 -0.033 0.000 0.810 128 A HN 0.738 nan 8.150 nan 0.000 0.448 129 T N -2.371 112.167 114.554 -0.026 0.000 3.081 129 T HA 0.372 4.722 4.350 0.001 0.000 0.250 129 T C 0.570 175.266 174.700 -0.006 0.000 1.100 129 T CA -0.268 61.822 62.100 -0.015 0.000 1.038 129 T CB -0.547 68.317 68.868 -0.007 0.000 0.962 129 T HN 0.246 nan 8.240 nan 0.000 0.516 130 L N 2.164 123.381 121.223 -0.012 0.000 2.461 130 L HA 0.277 4.617 4.340 0.001 0.000 0.272 130 L C 0.853 177.741 176.870 0.031 0.000 1.197 130 L CA -0.659 54.189 54.840 0.012 0.000 0.836 130 L CB -0.029 42.025 42.059 -0.007 0.000 1.105 130 L HN 0.325 nan 8.230 nan 0.000 0.477 131 H N 1.542 120.601 119.070 -0.018 0.000 2.928 131 H HA 0.052 4.608 4.556 0.001 0.000 0.338 131 H C 0.887 176.211 175.328 -0.006 0.000 1.047 131 H CA 0.578 56.619 56.048 -0.011 0.000 1.435 131 H CB 1.299 31.057 29.762 -0.007 0.000 1.428 131 H HN 0.713 nan 8.280 nan 0.000 0.590 132 A N 3.167 125.683 122.820 -0.507 0.000 2.070 132 A HA -0.176 4.144 4.320 0.001 0.000 0.220 132 A C 2.313 179.876 177.584 -0.035 0.000 1.159 132 A CA 1.544 53.437 52.037 -0.240 0.000 0.656 132 A CB -0.840 17.999 19.000 -0.268 0.000 0.800 132 A HN 0.795 nan 8.150 nan 0.000 0.453 133 S N -1.975 113.837 115.700 0.188 0.000 2.481 133 S HA 0.303 4.774 4.470 0.001 0.000 0.231 133 S C 1.563 176.287 174.600 0.208 0.000 0.996 133 S CA 1.189 59.556 58.200 0.278 0.000 0.942 133 S CB -0.397 63.034 63.200 0.385 0.000 0.768 133 S HN 1.890 nan 8.310 nan 0.000 0.520 134 G N 1.610 110.519 108.800 0.183 0.000 2.175 134 G HA2 -0.288 3.672 3.960 0.001 0.000 0.244 134 G HA3 -0.288 3.672 3.960 0.001 0.000 0.244 134 G C 0.890 175.851 174.900 0.100 0.000 0.982 134 G CA 0.227 45.400 45.100 0.121 0.000 0.641 134 G HN 0.522 nan 8.290 nan 0.000 0.527 135 R N 0.084 120.646 120.500 0.104 0.000 2.193 135 R HA 0.024 4.365 4.340 0.001 0.000 0.229 135 R C 0.956 177.269 176.300 0.022 0.000 1.110 135 R CA 1.313 57.434 56.100 0.035 0.000 0.988 135 R CB -0.063 30.213 30.300 -0.040 0.000 0.871 135 R HN 0.289 nan 8.270 nan 0.000 0.458 136 D N 0.148 120.572 120.400 0.041 0.000 2.368 136 D HA 0.014 4.655 4.640 0.001 0.000 0.218 136 D C -0.147 176.157 176.300 0.006 0.000 1.112 136 D CA 0.087 54.098 54.000 0.018 0.000 0.834 136 D CB -0.008 40.811 40.800 0.031 0.000 0.953 136 D HN 0.072 nan 8.370 nan 0.000 0.505 137 D N 1.096 121.501 120.400 0.009 0.000 2.361 137 D HA 0.214 4.854 4.640 0.001 0.000 0.239 137 D C 0.362 176.648 176.300 -0.024 0.000 1.200 137 D CA 0.204 54.193 54.000 -0.018 0.000 0.915 137 D CB 0.618 41.410 40.800 -0.015 0.000 1.170 137 D HN -0.002 nan 8.370 nan 0.000 0.444 138 M N -1.162 118.410 119.600 -0.047 0.000 2.773 138 M HA 0.384 4.864 4.480 0.001 0.000 0.270 138 M C -0.625 175.630 176.300 -0.075 0.000 1.238 138 M CA -1.010 54.261 55.300 -0.048 0.000 0.832 138 M CB 1.503 34.075 32.600 -0.046 0.000 1.672 138 M HN 0.267 nan 8.290 nan 0.000 0.480 139 S N 0.370 116.025 115.700 -0.076 0.000 2.600 139 S HA 0.379 4.849 4.470 0.001 0.000 0.265 139 S C 0.919 175.433 174.600 -0.143 0.000 1.325 139 S CA -0.685 57.450 58.200 -0.108 0.000 1.002 139 S CB 0.506 63.648 63.200 -0.097 0.000 0.921 139 S HN 0.746 nan 8.310 nan 0.000 0.554 140 I N 0.530 120.976 120.570 -0.206 0.000 2.361 140 I HA -0.126 4.045 4.170 0.001 0.000 0.251 140 I C 2.296 178.265 176.117 -0.248 0.000 1.133 140 I CA 0.898 62.031 61.300 -0.278 0.000 1.413 140 I CB -0.471 37.238 38.000 -0.485 0.000 1.073 140 I HN 0.614 nan 8.210 nan 0.000 0.424 141 L N 1.382 122.483 121.223 -0.203 0.000 2.056 141 L HA -0.101 4.240 4.340 0.001 0.000 0.207 141 L C 2.574 179.388 176.870 -0.093 0.000 1.078 141 L CA 2.046 56.800 54.840 -0.144 0.000 0.749 141 L CB -0.778 41.220 42.059 -0.101 0.000 0.901 141 L HN 0.151 nan 8.230 nan 0.000 0.433 142 A N -0.334 122.436 122.820 -0.083 0.000 1.908 142 A HA -0.249 4.071 4.320 0.001 0.000 0.218 142 A C 2.372 179.927 177.584 -0.048 0.000 1.181 142 A CA 2.140 54.144 52.037 -0.055 0.000 0.627 142 A CB -0.805 18.166 19.000 -0.049 0.000 0.818 142 A HN 0.592 nan 8.150 nan 0.000 0.445 143 M N -0.257 119.303 119.600 -0.066 0.000 2.159 143 M HA -0.194 4.287 4.480 0.001 0.000 0.263 143 M C 1.973 178.253 176.300 -0.033 0.000 1.063 143 M CA 1.971 57.241 55.300 -0.049 0.000 1.110 143 M CB -0.880 31.679 32.600 -0.068 0.000 1.374 143 M HN 0.589 nan 8.290 nan 0.000 0.411 144 Q N -0.318 119.448 119.800 -0.056 0.000 2.079 144 Q HA -0.140 4.200 4.340 0.001 0.000 0.200 144 Q C 2.132 178.134 176.000 0.004 0.000 0.974 144 Q CA 1.500 57.286 55.803 -0.029 0.000 0.840 144 Q CB -0.142 28.565 28.738 -0.052 0.000 0.898 144 Q HN 0.570 nan 8.270 nan 0.000 0.430 145 R N 0.260 120.759 120.500 -0.002 0.000 2.081 145 R HA -0.158 4.182 4.340 0.001 0.000 0.235 145 R C 2.353 178.691 176.300 0.064 0.000 1.131 145 R CA 1.129 57.242 56.100 0.022 0.000 0.960 145 R CB -0.483 29.818 30.300 0.002 0.000 0.856 145 R HN 0.190 nan 8.270 nan 0.000 0.436 146 L N 1.622 122.876 121.223 0.051 0.000 2.017 146 L HA -0.150 4.190 4.340 0.001 0.000 0.208 146 L C 1.440 178.419 176.870 0.182 0.000 1.073 146 L CA 1.853 56.746 54.840 0.087 0.000 0.745 146 L CB -0.463 41.620 42.059 0.040 0.000 0.894 146 L HN 0.107 nan 8.230 nan 0.000 0.432 147 N N -0.188 118.566 118.700 0.090 0.000 2.409 147 N HA -0.097 4.643 4.740 0.001 0.000 0.179 147 N C 1.294 176.801 175.510 -0.005 0.000 1.032 147 N CA 1.127 54.200 53.050 0.039 0.000 0.898 147 N CB -0.007 38.484 38.487 0.006 0.000 0.971 147 N HN 0.604 nan 8.380 nan 0.000 0.441 148 E N -0.439 119.791 120.200 0.051 0.000 2.481 148 E HA 0.052 4.403 4.350 0.001 0.000 0.198 148 E C -0.603 176.066 176.600 0.115 0.000 1.027 148 E CA -0.136 56.279 56.400 0.025 0.000 0.900 148 E CB 0.144 29.864 29.700 0.034 0.000 0.993 148 E HN 0.208 nan 8.360 nan 0.000 0.482 149 H N 1.155 120.222 119.070 -0.004 0.000 2.672 149 H HA -0.138 4.418 4.556 0.001 0.000 0.325 149 H C -0.607 174.720 175.328 -0.002 0.000 1.158 149 H CA 0.581 56.626 56.048 -0.004 0.000 1.134 149 H CB -1.578 28.183 29.762 -0.002 0.000 1.553 149 H HN 0.176 nan 8.280 nan 0.000 0.419 150 Q N -0.290 119.567 119.800 0.094 0.000 2.511 150 Q HA 0.335 4.675 4.340 0.001 0.000 0.289 150 Q C -2.108 173.905 176.000 0.022 0.000 1.021 150 Q CA -1.617 54.216 55.803 0.049 0.000 0.785 150 Q CB 2.169 30.933 28.738 0.043 0.000 1.472 150 Q HN 0.098 nan 8.270 nan 0.000 0.411 151 P HA 0.066 nan 4.420 nan 0.000 0.256 151 P C -0.876 176.426 177.300 0.003 0.000 1.384 151 P CA 0.437 63.538 63.100 0.001 0.000 0.879 151 P CB 0.149 31.849 31.700 -0.000 0.000 1.403 152 N N -2.603 116.102 118.700 0.008 0.000 2.927 152 N HA 0.507 5.248 4.740 0.001 0.000 0.248 152 N C -0.221 175.295 175.510 0.009 0.000 1.443 152 N CA -0.951 52.103 53.050 0.006 0.000 0.870 152 N CB 0.260 38.753 38.487 0.010 0.000 1.444 152 N HN -0.169 nan 8.380 nan 0.000 0.519 153 G N -1.098 107.705 108.800 0.006 0.000 2.543 153 G HA2 0.549 4.509 3.960 0.001 0.000 0.267 153 G HA3 0.549 4.509 3.960 0.001 0.000 0.267 153 G C -2.505 172.409 174.900 0.024 0.000 1.406 153 G CA -1.795 43.309 45.100 0.008 0.000 1.048 153 G HN 0.508 nan 8.290 nan 0.000 0.548 154 P HA 0.163 nan 4.420 nan 0.000 0.259 154 P C 0.023 177.348 177.300 0.041 0.000 1.163 154 P CA 1.040 64.166 63.100 0.044 0.000 0.760 154 P CB 1.061 32.802 31.700 0.069 0.000 0.762 155 A N 2.255 125.095 122.820 0.034 0.000 2.548 155 A HA 0.201 4.521 4.320 0.001 0.000 0.236 155 A C 0.772 178.374 177.584 0.030 0.000 1.246 155 A CA 0.291 52.346 52.037 0.031 0.000 0.993 155 A CB -0.227 18.789 19.000 0.026 0.000 1.209 155 A HN 0.490 nan 8.150 nan 0.000 0.570 156 T N -2.889 111.684 114.554 0.031 0.000 2.874 156 T HA 0.455 4.805 4.350 0.001 0.000 0.281 156 T C -1.851 172.865 174.700 0.026 0.000 0.994 156 T CA -1.387 60.733 62.100 0.034 0.000 1.015 156 T CB 1.239 70.134 68.868 0.045 0.000 1.028 156 T HN -0.129 nan 8.240 nan 0.000 0.523 157 P HA -0.125 nan 4.420 nan 0.000 0.215 157 P C 1.819 179.116 177.300 -0.006 0.000 1.157 157 P CA 0.640 63.755 63.100 0.024 0.000 0.874 157 P CB -0.143 31.593 31.700 0.060 0.000 0.790 158 V N -0.053 119.822 119.914 -0.065 0.000 2.358 158 V HA -0.205 3.915 4.120 0.001 0.000 0.246 158 V C 1.633 177.660 176.094 -0.111 0.000 1.047 158 V CA 2.261 64.444 62.300 -0.195 0.000 1.035 158 V CB -1.109 30.388 31.823 -0.543 0.000 0.658 158 V HN -0.012 nan 8.190 nan 0.000 0.452 159 D N -0.249 120.111 120.400 -0.067 0.000 2.144 159 D HA -0.126 4.514 4.640 0.001 0.000 0.200 159 D C 2.190 178.509 176.300 0.031 0.000 0.978 159 D CA 1.791 55.774 54.000 -0.027 0.000 0.833 159 D CB -0.229 40.567 40.800 -0.006 0.000 0.961 159 D HN 0.457 nan 8.370 nan 0.000 0.470 160 M N 0.021 119.645 119.600 0.040 0.000 2.175 160 M HA -0.098 4.382 4.480 0.001 0.000 0.264 160 M C 2.328 178.702 176.300 0.124 0.000 1.063 160 M CA 0.723 56.073 55.300 0.084 0.000 1.119 160 M CB -0.033 32.606 32.600 0.066 0.000 1.377 160 M HN -0.111 nan 8.290 nan 0.000 0.415 161 V N -0.183 119.780 119.914 0.083 0.000 2.719 161 V HA -0.124 3.997 4.120 0.001 0.000 0.252 161 V C 2.058 178.253 176.094 0.168 0.000 1.065 161 V CA 1.062 63.434 62.300 0.120 0.000 1.086 161 V CB 0.120 31.988 31.823 0.076 0.000 0.700 161 V HN 0.231 nan 8.190 nan 0.000 0.467 162 V N 0.265 120.242 119.914 0.106 0.000 2.427 162 V HA -0.200 3.921 4.120 0.001 0.000 0.248 162 V C 2.299 178.503 176.094 0.183 0.000 1.051 162 V CA 2.378 64.750 62.300 0.121 0.000 1.048 162 V CB -0.564 31.274 31.823 0.026 0.000 0.666 162 V HN 0.662 nan 8.190 nan 0.000 0.456 163 D N -1.020 119.491 120.400 0.184 0.000 2.117 163 D HA -0.236 4.404 4.640 0.001 0.000 0.197 163 D C 1.992 178.459 176.300 0.279 0.000 0.987 163 D CA 1.434 55.590 54.000 0.259 0.000 0.829 163 D CB -0.196 40.750 40.800 0.244 0.000 0.961 163 D HN 0.528 nan 8.370 nan 0.000 0.460 164 Y N -0.590 119.795 120.300 0.142 0.000 2.181 164 Y HA -0.255 4.295 4.550 0.001 0.000 0.288 164 Y C 2.097 178.035 175.900 0.063 0.000 1.146 164 Y CA 1.833 60.005 58.100 0.120 0.000 1.164 164 Y CB -0.497 38.019 38.460 0.094 0.000 0.982 164 Y HN 0.117 nan 8.280 nan 0.000 0.515 165 Y N 0.869 121.257 120.300 0.146 0.000 2.200 165 Y HA -0.161 4.390 4.550 0.001 0.000 0.290 165 Y C 2.069 177.887 175.900 -0.136 0.000 1.137 165 Y CA 1.940 60.025 58.100 -0.026 0.000 1.163 165 Y CB -0.416 37.993 38.460 -0.085 0.000 0.988 165 Y HN -0.017 nan 8.280 nan 0.000 0.518 166 K N -1.136 118.946 120.400 -0.529 0.000 2.155 166 K HA -0.039 4.282 4.320 0.001 0.000 0.203 166 K C 1.305 177.318 176.600 -0.979 0.000 1.052 166 K CA 1.579 57.316 56.287 -0.917 0.000 0.948 166 K CB -0.109 31.875 32.500 -0.860 0.000 0.728 166 K HN 0.336 nan 8.250 nan 0.000 0.448 167 F N 0.006 119.835 119.950 -0.202 0.000 2.539 167 F HA 0.069 4.597 4.527 0.001 0.000 0.277 167 F C 1.631 177.359 175.800 -0.120 0.000 0.925 167 F CA -0.114 57.846 58.000 -0.067 0.000 1.193 167 F CB -0.173 38.864 39.000 0.062 0.000 1.128 167 F HN -0.165 nan 8.300 nan 0.000 0.740 168 D N -0.221 120.142 120.400 -0.061 0.000 2.149 168 D HA -0.246 4.395 4.640 0.001 0.000 0.198 168 D C 1.680 177.832 176.300 -0.247 0.000 0.990 168 D CA 1.325 55.138 54.000 -0.312 0.000 0.839 168 D CB -0.511 39.652 40.800 -1.062 0.000 0.948 168 D HN 0.243 nan 8.370 nan 0.000 0.460 169 Y N 0.701 120.734 120.300 -0.445 0.000 2.574 169 Y HA -0.064 4.486 4.550 0.001 0.000 0.294 169 Y C 1.871 177.675 175.900 -0.160 0.000 1.142 169 Y CA 0.932 58.911 58.100 -0.202 0.000 1.314 169 Y CB 0.173 38.488 38.460 -0.242 0.000 0.991 169 Y HN -0.127 nan 8.280 nan 0.000 0.555 170 E N -1.249 118.730 120.200 -0.368 0.000 2.256 170 E HA 0.074 4.424 4.350 0.001 0.000 0.198 170 E C 1.201 177.452 176.600 -0.582 0.000 0.908 170 E CA 0.924 56.925 56.400 -0.665 0.000 0.915 170 E CB -0.510 28.569 29.700 -1.036 0.000 0.890 170 E HN 0.359 nan 8.360 nan 0.000 0.484 171 F N -0.189 119.801 119.950 0.067 0.000 2.746 171 F HA 0.420 4.947 4.527 0.001 0.000 0.297 171 F C 1.364 177.319 175.800 0.259 0.000 1.113 171 F CA 0.259 58.355 58.000 0.160 0.000 1.367 171 F CB 0.575 39.645 39.000 0.116 0.000 1.111 171 F HN 0.111 nan 8.300 nan 0.000 0.590 172 A N 0.179 123.192 122.820 0.322 0.000 3.153 172 A HA -0.248 4.073 4.320 0.001 0.000 0.265 172 A C 0.297 177.935 177.584 0.090 0.000 1.212 172 A CA 1.430 53.592 52.037 0.208 0.000 1.018 172 A CB -2.110 16.971 19.000 0.136 0.000 1.130 172 A HN 0.483 nan 8.150 nan 0.000 0.873 173 E N -1.448 118.820 120.200 0.112 0.000 2.446 173 E HA 0.561 4.911 4.350 0.001 0.000 0.276 173 E C -3.103 173.528 176.600 0.052 0.000 0.969 173 E CA -2.391 54.038 56.400 0.047 0.000 0.800 173 E CB 1.821 31.534 29.700 0.022 0.000 1.341 173 E HN 0.175 nan 8.360 nan 0.000 0.460 174 P HA 0.157 nan 4.420 nan 0.000 0.276 174 P C -2.206 175.081 177.300 -0.022 0.000 1.244 174 P CA -1.348 61.766 63.100 0.024 0.000 0.801 174 P CB 0.344 32.059 31.700 0.024 0.000 1.006 175 P HA -0.175 nan 4.420 nan 0.000 0.216 175 P C 1.234 178.435 177.300 -0.165 0.000 1.150 175 P CA 1.642 64.609 63.100 -0.222 0.000 0.843 175 P CB -0.196 31.275 31.700 -0.382 0.000 0.787 176 R N -0.082 120.357 120.500 -0.101 0.000 2.285 176 R HA -0.030 4.310 4.340 0.001 0.000 0.213 176 R C 1.305 177.563 176.300 -0.070 0.000 1.068 176 R CA 1.515 57.566 56.100 -0.080 0.000 1.004 176 R CB -1.096 29.175 30.300 -0.049 0.000 0.873 176 R HN 0.235 nan 8.270 nan 0.000 0.467 177 V N -3.390 116.482 119.914 -0.069 0.000 3.605 177 V HA 0.232 4.353 4.120 0.001 0.000 0.284 177 V C 0.278 176.321 176.094 -0.085 0.000 1.386 177 V CA -0.324 61.939 62.300 -0.062 0.000 1.053 177 V CB 0.506 32.300 31.823 -0.049 0.000 0.857 177 V HN 0.062 nan 8.190 nan 0.000 0.436 178 T N 2.243 116.725 114.554 -0.120 0.000 2.856 178 T HA 0.377 4.727 4.350 0.001 0.000 0.292 178 T C 0.262 174.853 174.700 -0.183 0.000 0.980 178 T CA 0.518 62.516 62.100 -0.169 0.000 1.091 178 T CB 1.368 70.091 68.868 -0.242 0.000 0.936 178 T HN 0.513 nan 8.240 nan 0.000 0.503 179 S N 2.524 118.121 115.700 -0.171 0.000 2.510 179 S HA 0.073 4.544 4.470 0.001 0.000 0.279 179 S C 1.269 175.705 174.600 -0.273 0.000 1.284 179 S CA -0.813 57.270 58.200 -0.195 0.000 1.059 179 S CB 0.022 63.074 63.200 -0.248 0.000 0.901 179 S HN 0.628 nan 8.310 nan 0.000 0.491 180 L N 5.498 126.594 121.223 -0.211 0.000 2.017 180 L HA -0.044 4.296 4.340 0.001 0.000 0.208 180 L C 2.621 179.363 176.870 -0.213 0.000 1.073 180 L CA 2.186 56.909 54.840 -0.194 0.000 0.745 180 L CB -0.938 41.038 42.059 -0.138 0.000 0.894 180 L HN 0.960 nan 8.230 nan 0.000 0.432 181 Q N -0.632 119.034 119.800 -0.223 0.000 2.135 181 Q HA -0.212 4.129 4.340 0.001 0.000 0.204 181 Q C 1.095 176.886 176.000 -0.349 0.000 0.981 181 Q CA 1.871 57.533 55.803 -0.234 0.000 0.856 181 Q CB -0.031 28.589 28.738 -0.197 0.000 0.902 181 Q HN 0.619 nan 8.270 nan 0.000 0.425 182 N N -0.749 117.615 118.700 -0.560 0.000 2.270 182 N HA 0.008 4.748 4.740 0.001 0.000 0.198 182 N C 0.413 175.629 175.510 -0.490 0.000 1.117 182 N CA 1.016 53.601 53.050 -0.775 0.000 0.845 182 N CB 1.154 38.540 38.487 -1.835 0.000 0.980 182 N HN 0.368 nan 8.380 nan 0.000 0.486 183 T N -4.243 110.110 114.554 -0.336 0.000 3.046 183 T HA 0.228 4.579 4.350 0.001 0.000 0.270 183 T C 0.146 174.833 174.700 -0.021 0.000 0.920 183 T CA -0.068 61.900 62.100 -0.219 0.000 0.874 183 T CB 0.412 68.924 68.868 -0.595 0.000 1.214 183 T HN -0.217 nan 8.240 nan 0.000 0.536 184 V N 4.563 124.445 119.914 -0.053 0.000 2.447 184 V HA 0.523 4.643 4.120 0.001 0.000 0.292 184 V C -2.494 173.594 176.094 -0.010 0.000 1.021 184 V CA -2.029 60.291 62.300 0.032 0.000 0.850 184 V CB 2.237 34.082 31.823 0.036 0.000 1.005 184 V HN 0.212 nan 8.190 nan 0.000 0.426 185 P HA 0.312 nan 4.420 nan 0.000 0.277 185 P C -0.953 176.391 177.300 0.073 0.000 1.271 185 P CA -0.525 62.609 63.100 0.057 0.000 0.795 185 P CB 1.623 33.343 31.700 0.034 0.000 1.101 186 L N 0.294 121.613 121.223 0.159 0.000 2.295 186 L HA 0.474 4.814 4.340 0.001 0.000 0.285 186 L C 1.540 178.462 176.870 0.087 0.000 1.035 186 L CA -0.450 54.494 54.840 0.173 0.000 0.806 186 L CB 0.730 43.004 42.059 0.358 0.000 1.214 186 L HN 0.527 nan 8.230 nan 0.000 0.426 187 A N 2.901 125.738 122.820 0.029 0.000 1.948 187 A HA -0.173 4.147 4.320 0.001 0.000 0.220 187 A C 1.926 179.507 177.584 -0.005 0.000 1.177 187 A CA 2.413 54.435 52.037 -0.026 0.000 0.636 187 A CB -0.883 18.045 19.000 -0.121 0.000 0.815 187 A HN 0.879 nan 8.150 nan 0.000 0.449 188 T N -0.637 113.914 114.554 -0.005 0.000 2.665 188 T HA -0.176 4.174 4.350 0.001 0.000 0.268 188 T C 1.453 175.877 174.700 -0.459 0.000 1.035 188 T CA 2.012 63.948 62.100 -0.273 0.000 1.151 188 T CB -0.447 67.965 68.868 -0.759 0.000 0.862 188 T HN 0.541 nan 8.240 nan 0.000 0.438 189 F N 0.680 120.600 119.950 -0.050 0.000 2.387 189 F HA 0.099 4.626 4.527 0.001 0.000 0.294 189 F C 2.850 178.611 175.800 -0.064 0.000 1.093 189 F CA 0.195 58.160 58.000 -0.058 0.000 1.420 189 F CB -0.311 38.651 39.000 -0.063 0.000 1.086 189 F HN 0.021 nan 8.300 nan 0.000 0.531 190 S N 0.112 115.848 115.700 0.059 0.000 2.368 190 S HA -0.168 4.302 4.470 0.001 0.000 0.225 190 S C 1.467 176.015 174.600 -0.086 0.000 1.030 190 S CA 1.640 59.837 58.200 -0.006 0.000 0.999 190 S CB -0.279 62.900 63.200 -0.036 0.000 0.844 190 S HN 0.318 nan 8.310 nan 0.000 0.459 191 D N 0.497 120.770 120.400 -0.212 0.000 2.120 191 D HA 0.066 4.706 4.640 0.001 0.000 0.202 191 D C 1.365 177.483 176.300 -0.304 0.000 0.972 191 D CA 0.926 54.707 54.000 -0.365 0.000 0.837 191 D CB -0.308 40.050 40.800 -0.735 0.000 0.989 191 D HN 0.456 nan 8.370 nan 0.000 0.469 192 F N 0.202 120.089 119.950 -0.105 0.000 2.776 192 F HA 0.362 4.889 4.527 0.001 0.000 0.300 192 F C 1.305 177.048 175.800 -0.096 0.000 1.116 192 F CA 0.117 58.026 58.000 -0.153 0.000 1.375 192 F CB 0.775 39.577 39.000 -0.329 0.000 1.109 192 F HN -0.033 nan 8.300 nan 0.000 0.585 193 G N 0.529 109.399 108.800 0.118 0.000 2.484 193 G HA2 -0.150 3.810 3.960 0.001 0.000 0.685 193 G HA3 -0.150 3.810 3.960 0.001 0.000 0.685 193 G C -0.719 174.301 174.900 0.200 0.000 1.294 193 G CA -0.803 44.364 45.100 0.111 0.000 0.879 193 G HN -0.016 nan 8.290 nan 0.000 0.646 194 D N 0.005 120.483 120.400 0.129 0.000 2.349 194 D HA 0.103 4.743 4.640 0.001 0.000 0.215 194 D C 0.544 176.874 176.300 0.051 0.000 1.016 194 D CA 0.551 54.600 54.000 0.081 0.000 0.870 194 D CB 0.247 41.026 40.800 -0.035 0.000 0.917 194 D HN 0.414 nan 8.370 nan 0.000 0.524 195 D N 0.303 120.758 120.400 0.091 0.000 2.329 195 D HA 0.228 4.868 4.640 0.001 0.000 0.246 195 D C 0.389 176.770 176.300 0.136 0.000 1.111 195 D CA -0.286 53.752 54.000 0.063 0.000 0.941 195 D CB 2.338 43.180 40.800 0.070 0.000 1.169 195 D HN -0.132 nan 8.370 nan 0.000 0.441 196 V N -0.780 119.184 119.914 0.084 0.000 2.789 196 V HA 0.584 4.705 4.120 0.001 0.000 0.311 196 V C -1.583 174.647 176.094 0.226 0.000 1.073 196 V CA -0.809 61.640 62.300 0.248 0.000 0.921 196 V CB 1.519 33.461 31.823 0.198 0.000 1.009 196 V HN 0.362 nan 8.190 nan 0.000 0.426 197 Y N 3.562 124.107 120.300 0.410 0.000 2.331 197 Y HA 0.590 5.140 4.550 0.001 0.000 0.334 197 Y C -0.400 175.772 175.900 0.453 0.000 0.960 197 Y CA -0.817 57.525 58.100 0.403 0.000 1.130 197 Y CB 2.070 40.636 38.460 0.176 0.000 1.164 197 Y HN 0.831 nan 8.280 nan 0.000 0.458 198 F N 4.291 124.397 119.950 0.261 0.000 2.445 198 F HA 0.481 5.008 4.527 0.001 0.000 0.359 198 F C -0.402 175.397 175.800 -0.002 0.000 1.101 198 F CA -0.583 57.289 58.000 -0.214 0.000 1.177 198 F CB 0.410 39.260 39.000 -0.250 0.000 1.110 198 F HN 0.170 nan 8.300 nan 0.000 0.522 199 V N 6.383 126.065 119.914 -0.386 0.000 2.461 199 V HA 0.514 4.634 4.120 0.001 0.000 0.275 199 V C 0.184 176.201 176.094 -0.129 0.000 1.047 199 V CA -0.214 61.954 62.300 -0.219 0.000 0.955 199 V CB 0.798 32.314 31.823 -0.512 0.000 0.988 199 V HN 0.893 nan 8.190 nan 0.000 0.471 200 A N 4.379 127.299 122.820 0.168 0.000 2.943 200 A HA 0.565 4.886 4.320 0.001 0.000 0.327 200 A C -0.653 177.065 177.584 0.224 0.000 1.141 200 A CA -0.452 51.740 52.037 0.260 0.000 0.773 200 A CB 0.270 19.459 19.000 0.315 0.000 1.143 200 A HN 0.727 nan 8.150 nan 0.000 0.463 201 D N 0.764 121.245 120.400 0.136 0.000 2.879 201 D HA 0.192 4.833 4.640 0.001 0.000 0.236 201 D C 0.332 176.671 176.300 0.065 0.000 1.171 201 D CA -0.340 53.715 54.000 0.092 0.000 0.868 201 D CB 1.687 42.510 40.800 0.038 0.000 1.598 201 D HN 0.280 nan 8.370 nan 0.000 0.497 202 Q N 1.826 121.656 119.800 0.051 0.000 2.234 202 Q HA -0.118 4.223 4.340 0.001 0.000 0.206 202 Q C 1.516 177.506 176.000 -0.016 0.000 0.980 202 Q CA 1.102 56.911 55.803 0.011 0.000 0.869 202 Q CB 0.130 28.869 28.738 0.002 0.000 0.912 202 Q HN 0.459 nan 8.270 nan 0.000 0.436 203 R N -0.306 120.188 120.500 -0.010 0.000 2.235 203 R HA 0.053 4.393 4.340 0.001 0.000 0.213 203 R C 0.741 177.035 176.300 -0.010 0.000 1.059 203 R CA 0.602 56.685 56.100 -0.028 0.000 0.997 203 R CB -0.010 30.277 30.300 -0.020 0.000 0.884 203 R HN 0.267 nan 8.270 nan 0.000 0.462 204 G N -0.342 108.469 108.800 0.019 0.000 2.721 204 G HA2 -0.317 3.643 3.960 0.001 0.000 0.686 204 G HA3 -0.317 3.643 3.960 0.001 0.000 0.686 204 G C -0.070 174.921 174.900 0.152 0.000 1.236 204 G CA -0.250 44.885 45.100 0.058 0.000 0.786 204 G HN 0.362 nan 8.290 nan 0.000 0.616 205 Y N 0.665 120.979 120.300 0.023 0.000 2.333 205 Y HA -0.175 4.375 4.550 0.001 0.000 0.290 205 Y C 2.782 178.740 175.900 0.097 0.000 1.144 205 Y CA 1.828 59.955 58.100 0.045 0.000 1.228 205 Y CB 0.179 38.662 38.460 0.038 0.000 0.985 205 Y HN 0.827 nan 8.280 nan 0.000 0.542 206 E N 0.211 120.573 120.200 0.269 0.000 2.396 206 E HA -0.207 4.144 4.350 0.001 0.000 0.200 206 E C 1.949 178.757 176.600 0.346 0.000 1.023 206 E CA 0.755 57.314 56.400 0.264 0.000 0.857 206 E CB -0.312 29.587 29.700 0.331 0.000 0.775 206 E HN 0.478 nan 8.360 nan 0.000 0.525 207 A N 1.513 124.490 122.820 0.261 0.000 2.024 207 A HA -0.096 4.224 4.320 0.001 0.000 0.220 207 A C 2.417 180.164 177.584 0.271 0.000 1.164 207 A CA 1.210 53.390 52.037 0.238 0.000 0.643 207 A CB -0.593 18.474 19.000 0.111 0.000 0.806 207 A HN 0.212 nan 8.150 nan 0.000 0.451 208 V N -0.478 119.576 119.914 0.234 0.000 2.343 208 V HA -0.242 3.879 4.120 0.001 0.000 0.247 208 V C 2.570 178.811 176.094 0.246 0.000 1.051 208 V CA 2.102 64.524 62.300 0.203 0.000 1.036 208 V CB -0.682 31.238 31.823 0.162 0.000 0.654 208 V HN 0.408 nan 8.190 nan 0.000 0.451 209 V N -1.383 118.652 119.914 0.201 0.000 2.358 209 V HA -0.262 3.858 4.120 0.001 0.000 0.246 209 V C 2.168 178.330 176.094 0.112 0.000 1.047 209 V CA 1.955 64.335 62.300 0.133 0.000 1.035 209 V CB -0.833 31.023 31.823 0.055 0.000 0.658 209 V HN 0.515 nan 8.190 nan 0.000 0.452 210 Y N -0.989 119.387 120.300 0.127 0.000 2.274 210 Y HA -0.273 4.278 4.550 0.001 0.000 0.290 210 Y C 2.430 178.396 175.900 0.111 0.000 1.145 210 Y CA 2.232 60.390 58.100 0.096 0.000 1.203 210 Y CB -0.554 37.962 38.460 0.093 0.000 0.984 210 Y HN 0.357 nan 8.280 nan 0.000 0.533 211 Y N -0.018 120.393 120.300 0.184 0.000 2.242 211 Y HA -0.197 4.353 4.550 0.001 0.000 0.291 211 Y C 1.836 177.792 175.900 0.094 0.000 1.137 211 Y CA 1.371 59.537 58.100 0.110 0.000 1.181 211 Y CB -0.543 37.965 38.460 0.080 0.000 0.989 211 Y HN 0.034 nan 8.280 nan 0.000 0.527 212 L N -0.195 121.065 121.223 0.060 0.000 2.093 212 L HA -0.127 4.213 4.340 0.001 0.000 0.208 212 L C 2.808 179.685 176.870 0.010 0.000 1.085 212 L CA 1.014 55.845 54.840 -0.015 0.000 0.755 212 L CB -0.964 41.210 42.059 0.191 0.000 0.904 212 L HN 0.305 nan 8.230 nan 0.000 0.435 213 A N 0.449 123.249 122.820 -0.032 0.000 1.908 213 A HA -0.154 4.166 4.320 0.001 0.000 0.218 213 A C 2.332 179.671 177.584 -0.408 0.000 1.181 213 A CA 1.787 53.674 52.037 -0.250 0.000 0.627 213 A CB -1.242 17.624 19.000 -0.223 0.000 0.818 213 A HN 0.442 nan 8.150 nan 0.000 0.445 214 G N -1.386 107.289 108.800 -0.208 0.000 2.598 214 G HA2 -0.073 3.888 3.960 0.001 0.000 0.215 214 G HA3 -0.073 3.888 3.960 0.001 0.000 0.215 214 G C 1.369 176.160 174.900 -0.182 0.000 1.131 214 G CA 0.604 45.598 45.100 -0.176 0.000 0.785 214 G HN 0.649 nan 8.290 nan 0.000 0.539 215 Q N -0.952 118.741 119.800 -0.178 0.000 2.472 215 Q HA 0.025 4.366 4.340 0.001 0.000 0.208 215 Q C 1.313 177.355 176.000 0.071 0.000 0.958 215 Q CA 0.819 56.577 55.803 -0.075 0.000 0.932 215 Q CB 0.083 28.766 28.738 -0.091 0.000 1.007 215 Q HN 0.949 nan 8.270 nan 0.000 0.508 216 Y N -4.250 116.004 120.300 -0.076 0.000 2.491 216 Y HA 0.364 4.915 4.550 0.001 0.000 0.276 216 Y C 0.082 175.956 175.900 -0.045 0.000 1.041 216 Y CA -0.550 57.517 58.100 -0.056 0.000 1.191 216 Y CB 0.317 38.743 38.460 -0.056 0.000 1.365 216 Y HN -0.225 nan 8.280 nan 0.000 0.566 217 L N 3.108 123.949 121.223 -0.637 0.000 2.343 217 L HA 0.449 4.789 4.340 0.001 0.000 0.275 217 L C -0.158 176.590 176.870 -0.204 0.000 1.056 217 L CA -0.974 53.623 54.840 -0.406 0.000 0.804 217 L CB 1.622 43.393 42.059 -0.480 0.000 1.203 217 L HN 0.029 nan 8.230 nan 0.000 0.440 218 K N 1.363 121.693 120.400 -0.117 0.000 2.270 218 K HA 0.338 4.658 4.320 0.001 0.000 0.276 218 K C -0.165 176.400 176.600 -0.059 0.000 1.023 218 K CA -0.242 56.004 56.287 -0.069 0.000 0.955 218 K CB 0.953 33.428 32.500 -0.040 0.000 0.975 218 K HN 0.673 nan 8.250 nan 0.000 0.471 219 T N -1.804 112.727 114.554 -0.038 0.000 2.906 219 T HA 0.121 4.471 4.350 0.001 0.000 0.295 219 T C -0.550 174.145 174.700 -0.008 0.000 1.061 219 T CA -1.135 60.954 62.100 -0.018 0.000 1.000 219 T CB 1.648 70.510 68.868 -0.010 0.000 1.103 219 T HN 0.487 nan 8.240 nan 0.000 0.486 220 D N 1.226 121.626 120.400 0.000 0.000 2.487 220 D HA -0.001 4.640 4.640 0.001 0.000 0.243 220 D C 0.469 176.771 176.300 0.002 0.000 1.154 220 D CA 0.009 54.010 54.000 0.002 0.000 0.876 220 D CB 0.819 41.622 40.800 0.005 0.000 1.161 220 D HN 0.474 nan 8.370 nan 0.000 0.478 221 D N 3.449 123.850 120.400 0.001 0.000 2.263 221 D HA -0.161 4.479 4.640 0.001 0.000 0.208 221 D C 1.462 177.764 176.300 0.002 0.000 0.971 221 D CA 0.910 54.910 54.000 0.001 0.000 0.867 221 D CB 0.348 41.148 40.800 0.001 0.000 0.929 221 D HN 0.569 nan 8.370 nan 0.000 0.492 222 K N 0.583 120.984 120.400 0.002 0.000 2.159 222 K HA -0.041 4.280 4.320 0.001 0.000 0.210 222 K C 2.101 178.702 176.600 0.001 0.000 1.026 222 K CA 0.941 57.229 56.287 0.002 0.000 0.959 222 K CB 0.032 32.533 32.500 0.001 0.000 0.890 222 K HN 0.040 nan 8.250 nan 0.000 0.459 223 S N -0.591 115.111 115.700 0.003 0.000 2.453 223 S HA 0.074 4.544 4.470 0.001 0.000 0.231 223 S C 1.534 176.136 174.600 0.003 0.000 1.005 223 S CA 0.918 59.119 58.200 0.002 0.000 0.949 223 S CB -0.234 62.969 63.200 0.005 0.000 0.774 223 S HN 0.713 nan 8.310 nan 0.000 0.510 224 G N 1.176 109.980 108.800 0.007 0.000 2.184 224 G HA2 -0.303 3.657 3.960 0.001 0.000 0.264 224 G HA3 -0.303 3.657 3.960 0.001 0.000 0.264 224 G C 0.055 174.970 174.900 0.025 0.000 0.975 224 G CA 0.474 45.582 45.100 0.013 0.000 0.642 224 G HN 0.606 nan 8.290 nan 0.000 0.536 225 K N 0.071 120.486 120.400 0.026 0.000 2.355 225 K HA 0.433 4.754 4.320 0.001 0.000 0.270 225 K C 0.814 177.437 176.600 0.039 0.000 1.003 225 K CA -0.388 55.926 56.287 0.046 0.000 0.957 225 K CB 0.848 33.372 32.500 0.040 0.000 0.939 225 K HN 0.288 nan 8.250 nan 0.000 0.482 226 I N 2.705 123.308 120.570 0.056 0.000 2.533 226 I HA -0.089 4.081 4.170 0.001 0.000 0.284 226 I C 1.073 177.189 176.117 -0.002 0.000 1.109 226 I CA 0.052 61.357 61.300 0.007 0.000 1.412 226 I CB 0.674 38.664 38.000 -0.015 0.000 1.396 226 I HN 0.435 nan 8.210 nan 0.000 0.543 227 V N 0.856 120.759 119.914 -0.018 0.000 3.253 227 V HA 0.227 4.348 4.120 0.001 0.000 0.320 227 V C 0.453 176.533 176.094 -0.024 0.000 1.442 227 V CA -0.476 61.816 62.300 -0.013 0.000 1.097 227 V CB 0.048 31.867 31.823 -0.006 0.000 1.008 227 V HN 0.690 nan 8.190 nan 0.000 0.463 228 D N 3.983 124.358 120.400 -0.042 0.000 2.487 228 D HA 0.115 4.756 4.640 0.001 0.000 0.243 228 D C -1.186 175.094 176.300 -0.035 0.000 1.154 228 D CA -1.007 52.967 54.000 -0.044 0.000 0.876 228 D CB 2.090 42.846 40.800 -0.072 0.000 1.161 228 D HN 0.262 nan 8.370 nan 0.000 0.478 229 P HA -0.012 nan 4.420 nan 0.000 0.242 229 P C 0.842 178.126 177.300 -0.026 0.000 1.197 229 P CA 0.342 63.431 63.100 -0.017 0.000 0.765 229 P CB 0.288 31.985 31.700 -0.005 0.000 0.936 230 R N -0.819 119.664 120.500 -0.029 0.000 2.307 230 R HA 0.080 4.421 4.340 0.001 0.000 0.199 230 R C 0.588 176.855 176.300 -0.055 0.000 1.000 230 R CA 0.010 56.090 56.100 -0.033 0.000 1.023 230 R CB -0.244 30.050 30.300 -0.010 0.000 0.908 230 R HN 0.165 nan 8.270 nan 0.000 0.473 231 L N 1.432 122.619 121.223 -0.060 0.000 2.272 231 L HA 0.235 4.576 4.340 0.001 0.000 0.289 231 L C -1.102 175.722 176.870 -0.076 0.000 1.032 231 L CA -0.116 54.679 54.840 -0.075 0.000 0.810 231 L CB 1.540 43.551 42.059 -0.080 0.000 1.205 231 L HN -0.100 nan 8.230 nan 0.000 0.422 232 Q N 6.220 125.961 119.800 -0.099 0.000 2.320 232 Q HA 0.441 4.781 4.340 0.001 0.000 0.268 232 Q C -0.925 175.017 176.000 -0.098 0.000 1.023 232 Q CA -0.447 55.304 55.803 -0.087 0.000 0.744 232 Q CB 2.308 30.985 28.738 -0.102 0.000 1.246 232 Q HN 0.700 nan 8.270 nan 0.000 0.462 233 L N 1.582 122.759 121.223 -0.077 0.000 2.468 233 L HA 0.298 4.639 4.340 0.001 0.000 0.254 233 L C 0.871 177.688 176.870 -0.088 0.000 1.171 233 L CA -0.584 54.200 54.840 -0.093 0.000 0.809 233 L CB 0.276 42.298 42.059 -0.062 0.000 1.155 233 L HN 0.666 nan 8.230 nan 0.000 0.473 234 N N -0.001 118.628 118.700 -0.119 0.000 2.708 234 N HA -0.159 4.582 4.740 0.001 0.000 0.249 234 N C -0.749 174.706 175.510 -0.092 0.000 1.097 234 N CA 0.928 53.919 53.050 -0.099 0.000 0.710 234 N CB -0.843 37.621 38.487 -0.038 0.000 1.032 234 N HN 0.475 nan 8.380 nan 0.000 0.551 235 K N 0.981 121.303 120.400 -0.130 0.000 2.354 235 K HA 0.356 4.677 4.320 0.001 0.000 0.257 235 K C -0.198 176.319 176.600 -0.138 0.000 1.062 235 K CA -0.426 55.806 56.287 -0.093 0.000 0.971 235 K CB 1.516 33.959 32.500 -0.095 0.000 1.305 235 K HN -0.115 nan 8.250 nan 0.000 0.449 236 V N 3.977 123.830 119.914 -0.103 0.000 2.372 236 V HA 0.080 4.200 4.120 0.001 0.000 0.261 236 V C 0.582 176.649 176.094 -0.046 0.000 1.055 236 V CA -0.825 61.410 62.300 -0.107 0.000 0.930 236 V CB 1.066 32.890 31.823 0.001 0.000 1.031 236 V HN 0.322 nan 8.190 nan 0.000 0.479 237 V N 7.926 127.796 119.914 -0.073 0.000 2.485 237 V HA 0.163 4.283 4.120 0.001 0.000 0.287 237 V C 1.289 177.354 176.094 -0.049 0.000 1.022 237 V CA 0.169 62.435 62.300 -0.057 0.000 1.067 237 V CB 0.680 32.450 31.823 -0.088 0.000 0.967 237 V HN 0.812 nan 8.190 nan 0.000 0.479 238 R N 3.001 123.475 120.500 -0.044 0.000 2.419 238 R HA 0.329 4.669 4.340 0.001 0.000 0.235 238 R C 0.375 176.621 176.300 -0.090 0.000 0.899 238 R CA 0.022 56.094 56.100 -0.047 0.000 1.048 238 R CB 0.930 31.221 30.300 -0.016 0.000 1.182 238 R HN 0.813 nan 8.270 nan 0.000 0.544 239 E N 0.479 120.615 120.200 -0.107 0.000 2.352 239 E HA 0.436 4.786 4.350 0.001 0.000 0.280 239 E C -1.437 175.073 176.600 -0.151 0.000 0.930 239 E CA -0.440 55.879 56.400 -0.134 0.000 0.765 239 E CB 1.917 31.577 29.700 -0.067 0.000 1.219 239 E HN -0.070 nan 8.360 nan 0.000 0.434 240 I N 4.108 124.548 120.570 -0.216 0.000 2.468 240 I HA 0.331 4.501 4.170 0.001 0.000 0.284 240 I C -0.651 175.512 176.117 0.077 0.000 1.038 240 I CA -0.752 60.472 61.300 -0.126 0.000 1.083 240 I CB 1.652 39.471 38.000 -0.303 0.000 1.223 240 I HN 0.293 nan 8.210 nan 0.000 0.443 241 K N 6.882 127.345 120.400 0.106 0.000 2.159 241 K HA 0.613 4.933 4.320 0.001 0.000 0.266 241 K C -1.376 175.348 176.600 0.208 0.000 0.975 241 K CA -0.672 55.683 56.287 0.113 0.000 0.865 241 K CB 2.043 34.553 32.500 0.018 0.000 1.087 241 K HN 0.486 nan 8.250 nan 0.000 0.446 242 Y N -1.788 118.529 120.300 0.029 0.000 2.562 242 Y HA 0.606 5.156 4.550 0.001 0.000 0.345 242 Y C -0.467 175.440 175.900 0.011 0.000 1.045 242 Y CA -1.103 57.009 58.100 0.019 0.000 1.028 242 Y CB 1.622 40.108 38.460 0.043 0.000 1.297 242 Y HN 0.645 nan 8.280 nan 0.000 0.463 243 S N -0.171 115.573 115.700 0.073 0.000 2.794 243 S HA 0.600 5.070 4.470 0.001 0.000 0.299 243 S C -2.688 171.945 174.600 0.054 0.000 1.179 243 S CA -1.560 56.637 58.200 -0.005 0.000 0.838 243 S CB 1.587 64.771 63.200 -0.027 0.000 1.206 243 S HN 0.420 nan 8.310 nan 0.000 0.523 244 P HA 0.185 nan 4.420 nan 0.000 0.226 244 P C 1.048 178.354 177.300 0.009 0.000 1.153 244 P CA 1.121 64.245 63.100 0.039 0.000 0.777 244 P CB -0.305 31.413 31.700 0.030 0.000 0.794 245 G N -2.028 106.765 108.800 -0.011 0.000 3.044 245 G HA2 0.483 4.443 3.960 0.001 0.000 0.223 245 G HA3 0.483 4.443 3.960 0.001 0.000 0.223 245 G C 0.525 175.374 174.900 -0.086 0.000 1.123 245 G CA 0.427 45.502 45.100 -0.041 0.000 0.765 245 G HN 0.503 nan 8.290 nan 0.000 0.546 246 G N -1.197 107.559 108.800 -0.072 0.000 2.325 246 G HA2 0.543 4.504 3.960 0.001 0.000 0.295 246 G HA3 0.543 4.504 3.960 0.001 0.000 0.295 246 G C -1.573 173.313 174.900 -0.023 0.000 1.274 246 G CA 0.262 45.298 45.100 -0.107 0.000 0.857 246 G HN 1.105 nan 8.290 nan 0.000 0.499 247 V N -3.583 116.324 119.914 -0.012 0.000 3.159 247 V HA 0.994 5.114 4.120 0.001 0.000 0.308 247 V C -0.587 175.530 176.094 0.038 0.000 1.190 247 V CA -0.630 61.699 62.300 0.049 0.000 1.037 247 V CB 1.545 33.407 31.823 0.064 0.000 1.060 247 V HN 1.183 nan 8.190 nan 0.000 0.437 248 T N 1.349 115.933 114.554 0.050 0.000 2.881 248 T HA 0.726 5.076 4.350 0.001 0.000 0.290 248 T C -0.990 173.737 174.700 0.046 0.000 1.000 248 T CA -0.430 61.695 62.100 0.042 0.000 0.978 248 T CB 1.661 70.541 68.868 0.019 0.000 0.997 248 T HN 0.847 nan 8.240 nan 0.000 0.443 249 V N 3.732 123.689 119.914 0.071 0.000 2.531 249 V HA 0.514 4.635 4.120 0.001 0.000 0.301 249 V C -0.445 175.716 176.094 0.112 0.000 1.034 249 V CA -0.944 61.396 62.300 0.067 0.000 0.865 249 V CB 1.943 33.805 31.823 0.065 0.000 0.995 249 V HN 0.725 nan 8.190 nan 0.000 0.424 250 K N 2.639 123.066 120.400 0.045 0.000 2.244 250 K HA 0.705 5.025 4.320 0.001 0.000 0.260 250 K C -0.146 176.478 176.600 0.039 0.000 0.951 250 K CA -0.577 55.729 56.287 0.032 0.000 0.826 250 K CB 2.166 34.659 32.500 -0.012 0.000 1.108 250 K HN 0.847 nan 8.250 nan 0.000 0.433 251 T N -1.941 112.653 114.554 0.066 0.000 2.945 251 T HA 0.187 4.538 4.350 0.001 0.000 0.286 251 T C 1.059 175.775 174.700 0.026 0.000 1.025 251 T CA -0.884 61.249 62.100 0.055 0.000 1.039 251 T CB 1.745 70.679 68.868 0.109 0.000 1.068 251 T HN 0.684 nan 8.240 nan 0.000 0.497 252 E N 0.373 120.586 120.200 0.022 0.000 2.209 252 E HA -0.195 4.155 4.350 0.001 0.000 0.196 252 E C 0.936 177.546 176.600 0.016 0.000 0.993 252 E CA 1.407 57.819 56.400 0.020 0.000 0.819 252 E CB -0.089 29.633 29.700 0.036 0.000 0.745 252 E HN 0.795 nan 8.360 nan 0.000 0.477 253 D N -0.463 119.949 120.400 0.019 0.000 2.324 253 D HA -0.093 4.548 4.640 0.001 0.000 0.235 253 D C -0.011 176.288 176.300 -0.003 0.000 1.095 253 D CA 0.121 54.128 54.000 0.012 0.000 0.871 253 D CB -0.210 40.601 40.800 0.019 0.000 0.906 253 D HN 0.114 nan 8.370 nan 0.000 0.522 254 N N -1.088 117.606 118.700 -0.010 0.000 2.948 254 N HA -0.158 4.583 4.740 0.001 0.000 0.239 254 N C -0.625 174.842 175.510 -0.071 0.000 0.954 254 N CA 0.833 53.863 53.050 -0.033 0.000 0.941 254 N CB -1.746 36.722 38.487 -0.032 0.000 1.101 254 N HN 0.216 nan 8.380 nan 0.000 0.579 255 S N 0.224 115.878 115.700 -0.076 0.000 2.614 255 S HA 0.554 5.025 4.470 0.001 0.000 0.265 255 S C 0.585 174.993 174.600 -0.320 0.000 1.303 255 S CA -0.342 57.719 58.200 -0.232 0.000 1.000 255 S CB 2.358 65.401 63.200 -0.260 0.000 0.935 255 S HN 0.109 nan 8.310 nan 0.000 0.551 256 V N 1.836 121.417 119.914 -0.555 0.000 2.760 256 V HA 0.495 4.615 4.120 0.001 0.000 0.309 256 V C -1.606 174.144 176.094 -0.573 0.000 1.077 256 V CA -0.661 61.418 62.300 -0.369 0.000 0.910 256 V CB 1.345 33.051 31.823 -0.196 0.000 1.008 256 V HN 0.849 nan 8.190 nan 0.000 0.424 257 Y N 0.994 121.278 120.300 -0.026 0.000 2.536 257 Y HA 0.735 5.285 4.550 0.001 0.000 0.347 257 Y C 0.377 176.265 175.900 -0.021 0.000 1.000 257 Y CA -0.724 57.362 58.100 -0.023 0.000 1.051 257 Y CB 2.542 40.987 38.460 -0.026 0.000 1.259 257 Y HN 0.522 nan 8.280 nan 0.000 0.468 258 S N 0.810 116.593 115.700 0.138 0.000 2.536 258 S HA 0.946 5.417 4.470 0.001 0.000 0.298 258 S C -0.944 173.691 174.600 0.058 0.000 1.083 258 S CA -0.599 57.641 58.200 0.067 0.000 0.995 258 S CB 1.801 65.019 63.200 0.030 0.000 1.058 258 S HN 0.838 nan 8.310 nan 0.000 0.488 259 A N 1.192 124.029 122.820 0.028 0.000 2.557 259 A HA 0.644 4.964 4.320 0.001 0.000 0.292 259 A C -0.588 176.974 177.584 -0.036 0.000 1.139 259 A CA -0.588 51.458 52.037 0.014 0.000 0.665 259 A CB 0.373 19.390 19.000 0.029 0.000 1.285 259 A HN 0.613 nan 8.150 nan 0.000 0.433 260 D N -1.038 119.329 120.400 -0.055 0.000 2.249 260 D HA 0.176 4.816 4.640 0.001 0.000 0.205 260 D C -0.556 175.393 176.300 -0.585 0.000 0.962 260 D CA 1.953 55.797 54.000 -0.261 0.000 0.860 260 D CB 0.117 40.816 40.800 -0.169 0.000 0.955 260 D HN 0.442 nan 8.370 nan 0.000 0.505 261 Y N -1.266 119.043 120.300 0.014 0.000 2.597 261 Y HA 0.418 4.969 4.550 0.001 0.000 0.340 261 Y C -0.654 175.246 175.900 -0.001 0.000 1.097 261 Y CA -1.094 57.022 58.100 0.027 0.000 1.037 261 Y CB 2.349 40.786 38.460 -0.039 0.000 1.305 261 Y HN -0.371 nan 8.280 nan 0.000 0.463 262 V N 3.321 123.343 119.914 0.180 0.000 2.789 262 V HA 0.724 4.845 4.120 0.001 0.000 0.311 262 V C -1.544 174.561 176.094 0.019 0.000 1.073 262 V CA -0.747 61.582 62.300 0.049 0.000 0.921 262 V CB 1.882 33.702 31.823 -0.005 0.000 1.009 262 V HN 0.754 nan 8.190 nan 0.000 0.426 263 M N 7.321 126.897 119.600 -0.040 0.000 2.125 263 M HA 0.616 5.097 4.480 0.001 0.000 0.321 263 M C -1.561 174.683 176.300 -0.093 0.000 0.983 263 M CA -0.194 55.066 55.300 -0.067 0.000 0.934 263 M CB 1.442 33.997 32.600 -0.075 0.000 1.542 263 M HN 0.365 nan 8.290 nan 0.000 0.424 264 V N 4.794 124.613 119.914 -0.160 0.000 2.348 264 V HA 0.383 4.503 4.120 0.001 0.000 0.270 264 V C 0.658 176.792 176.094 0.068 0.000 1.037 264 V CA 0.106 62.371 62.300 -0.058 0.000 0.872 264 V CB 0.653 32.440 31.823 -0.060 0.000 1.002 264 V HN 1.015 nan 8.190 nan 0.000 0.464 265 S N 3.399 119.137 115.700 0.063 0.000 2.539 265 S HA 0.353 4.824 4.470 0.001 0.000 0.221 265 S C 0.888 175.579 174.600 0.150 0.000 0.987 265 S CA 0.268 58.527 58.200 0.098 0.000 0.929 265 S CB 0.310 63.536 63.200 0.043 0.000 0.832 265 S HN 0.914 nan 8.310 nan 0.000 0.492 266 A N 2.540 125.438 122.820 0.130 0.000 2.492 266 A HA 0.533 4.854 4.320 0.001 0.000 0.236 266 A C 0.851 178.532 177.584 0.161 0.000 1.078 266 A CA 0.184 52.281 52.037 0.101 0.000 0.773 266 A CB -0.187 18.852 19.000 0.064 0.000 1.023 266 A HN 0.983 nan 8.150 nan 0.000 0.504 267 S N 0.916 116.672 115.700 0.093 0.000 2.576 267 S HA 0.133 4.603 4.470 0.001 0.000 0.272 267 S C 1.087 175.549 174.600 -0.230 0.000 1.352 267 S CA 0.165 58.375 58.200 0.017 0.000 1.021 267 S CB 0.345 63.601 63.200 0.093 0.000 0.887 267 S HN 1.389 nan 8.310 nan 0.000 0.542 268 L N 3.008 123.883 121.223 -0.580 0.000 2.042 268 L HA 0.103 4.444 4.340 0.001 0.000 0.210 268 L C 2.347 179.088 176.870 -0.214 0.000 1.076 268 L CA 2.552 57.054 54.840 -0.563 0.000 0.749 268 L CB -1.569 40.235 42.059 -0.424 0.000 0.893 268 L HN 0.977 nan 8.230 nan 0.000 0.432 269 G N -1.195 107.558 108.800 -0.079 0.000 2.422 269 G HA2 -0.191 3.769 3.960 0.001 0.000 0.218 269 G HA3 -0.191 3.769 3.960 0.001 0.000 0.218 269 G C 1.529 176.435 174.900 0.010 0.000 1.146 269 G CA 1.028 46.139 45.100 0.019 0.000 0.769 269 G HN 0.353 nan 8.290 nan 0.000 0.547 270 V N 0.930 120.845 119.914 0.001 0.000 2.358 270 V HA -0.093 4.027 4.120 0.001 0.000 0.246 270 V C 2.895 178.998 176.094 0.015 0.000 1.047 270 V CA 1.336 63.645 62.300 0.016 0.000 1.035 270 V CB -0.375 31.461 31.823 0.022 0.000 0.658 270 V HN 0.348 nan 8.190 nan 0.000 0.452 271 L N -0.521 120.685 121.223 -0.029 0.000 2.131 271 L HA -0.228 4.112 4.340 0.001 0.000 0.210 271 L C 2.527 179.326 176.870 -0.119 0.000 1.092 271 L CA 1.511 56.331 54.840 -0.032 0.000 0.759 271 L CB -0.560 41.421 42.059 -0.131 0.000 0.903 271 L HN 0.400 nan 8.230 nan 0.000 0.435 272 Q N -0.368 119.332 119.800 -0.167 0.000 2.435 272 Q HA -0.034 4.307 4.340 0.001 0.000 0.207 272 Q C 1.162 177.246 176.000 0.140 0.000 0.956 272 Q CA 0.513 56.205 55.803 -0.185 0.000 0.917 272 Q CB 0.168 28.852 28.738 -0.088 0.000 0.997 272 Q HN 0.564 nan 8.270 nan 0.000 0.497 273 S N 0.695 116.447 115.700 0.086 0.000 2.713 273 S HA 0.085 4.555 4.470 0.001 0.000 0.277 273 S C 0.382 175.044 174.600 0.104 0.000 1.168 273 S CA -0.521 57.737 58.200 0.097 0.000 0.994 273 S CB 0.899 64.121 63.200 0.037 0.000 1.054 273 S HN 0.174 nan 8.310 nan 0.000 0.555 274 D N -0.233 120.212 120.400 0.075 0.000 2.395 274 D HA 0.069 4.710 4.640 0.001 0.000 0.226 274 D C 1.322 177.655 176.300 0.055 0.000 1.146 274 D CA -0.353 53.696 54.000 0.081 0.000 0.830 274 D CB -0.296 40.541 40.800 0.061 0.000 0.958 274 D HN 0.331 nan 8.370 nan 0.000 0.501 275 L N 0.394 121.643 121.223 0.044 0.000 1.990 275 L HA -0.027 4.313 4.340 0.001 0.000 0.213 275 L C 0.698 177.574 176.870 0.010 0.000 1.072 275 L CA 1.576 56.433 54.840 0.028 0.000 0.755 275 L CB -0.158 41.923 42.059 0.037 0.000 0.889 275 L HN 0.080 nan 8.230 nan 0.000 0.432 276 I N 0.464 121.035 120.570 0.003 0.000 2.304 276 I HA 0.153 4.323 4.170 0.001 0.000 0.291 276 I C 0.050 176.092 176.117 -0.126 0.000 1.018 276 I CA -0.233 60.998 61.300 -0.114 0.000 1.260 276 I CB 1.055 38.934 38.000 -0.201 0.000 1.390 276 I HN 0.255 nan 8.210 nan 0.000 0.475 277 Q N 6.498 126.216 119.800 -0.136 0.000 2.274 277 Q HA 0.375 4.715 4.340 0.001 0.000 0.256 277 Q C -1.584 174.332 176.000 -0.140 0.000 0.927 277 Q CA -0.421 55.355 55.803 -0.044 0.000 0.939 277 Q CB 1.016 29.744 28.738 -0.016 0.000 1.201 277 Q HN 0.443 nan 8.270 nan 0.000 0.426 278 F N 2.983 122.988 119.950 0.092 0.000 2.404 278 F HA 0.419 4.947 4.527 0.001 0.000 0.339 278 F C 0.196 176.089 175.800 0.155 0.000 1.105 278 F CA -0.417 57.684 58.000 0.168 0.000 1.087 278 F CB 1.536 40.648 39.000 0.188 0.000 1.143 278 F HN 0.421 nan 8.300 nan 0.000 0.491 279 K N 5.775 126.349 120.400 0.290 0.000 2.613 279 K HA 0.388 4.708 4.320 0.001 0.000 0.248 279 K C -2.845 173.614 176.600 -0.235 0.000 0.959 279 K CA -2.088 54.232 56.287 0.055 0.000 0.855 279 K CB 1.752 34.258 32.500 0.010 0.000 1.143 279 K HN 0.182 nan 8.250 nan 0.000 0.437 280 P HA 0.062 nan 4.420 nan 0.000 0.274 280 P C -0.927 176.430 177.300 0.095 0.000 1.256 280 P CA -0.348 62.677 63.100 -0.125 0.000 0.795 280 P CB 0.727 32.328 31.700 -0.165 0.000 1.038 281 K N 0.311 120.770 120.400 0.097 0.000 2.440 281 K HA 0.114 4.435 4.320 0.001 0.000 0.270 281 K C 0.440 177.109 176.600 0.115 0.000 0.980 281 K CA -0.194 56.177 56.287 0.140 0.000 0.953 281 K CB -0.215 32.326 32.500 0.069 0.000 0.925 281 K HN 0.358 nan 8.250 nan 0.000 0.497 282 L N 3.309 124.548 121.223 0.027 0.000 2.483 282 L HA 0.103 4.443 4.340 0.001 0.000 0.275 282 L C -1.888 174.856 176.870 -0.209 0.000 1.220 282 L CA -1.859 52.882 54.840 -0.165 0.000 0.833 282 L CB -0.144 41.659 42.059 -0.426 0.000 1.102 282 L HN 0.407 nan 8.230 nan 0.000 0.490 283 P HA 0.057 nan 4.420 nan 0.000 0.269 283 P C 0.565 177.626 177.300 -0.399 0.000 1.215 283 P CA -0.201 62.694 63.100 -0.340 0.000 0.780 283 P CB 0.549 31.979 31.700 -0.451 0.000 0.898 284 T N 0.859 115.318 114.554 -0.158 0.000 2.699 284 T HA -0.176 4.174 4.350 0.001 0.000 0.268 284 T C 1.455 176.123 174.700 -0.053 0.000 1.036 284 T CA 1.604 63.660 62.100 -0.073 0.000 1.147 284 T CB -0.633 68.253 68.868 0.031 0.000 0.862 284 T HN 0.637 nan 8.240 nan 0.000 0.446 285 W N 2.356 123.651 121.300 -0.008 0.000 2.342 285 W HA -0.123 4.537 4.660 0.001 0.000 0.297 285 W C 1.944 178.422 176.519 -0.068 0.000 1.213 285 W CA 1.297 58.631 57.345 -0.018 0.000 1.251 285 W CB -0.827 28.625 29.460 -0.013 0.000 1.136 285 W HN 0.165 nan 8.180 nan 0.000 0.526 286 K N 1.649 121.517 120.400 -0.886 0.000 2.031 286 K HA -0.084 4.236 4.320 0.001 0.000 0.205 286 K C 1.981 178.298 176.600 -0.470 0.000 1.049 286 K CA 2.237 57.953 56.287 -0.953 0.000 0.939 286 K CB -0.875 30.721 32.500 -1.505 0.000 0.717 286 K HN 0.050 nan 8.250 nan 0.000 0.438 287 V N 1.513 121.213 119.914 -0.357 0.000 2.407 287 V HA -0.214 3.906 4.120 0.001 0.000 0.248 287 V C 2.429 178.534 176.094 0.019 0.000 1.055 287 V CA 2.056 64.276 62.300 -0.133 0.000 1.049 287 V CB -0.484 31.323 31.823 -0.026 0.000 0.662 287 V HN 0.320 nan 8.190 nan 0.000 0.455 288 R N -0.158 120.353 120.500 0.019 0.000 2.115 288 R HA -0.061 4.279 4.340 0.001 0.000 0.230 288 R C 2.404 178.743 176.300 0.065 0.000 1.111 288 R CA 1.323 57.478 56.100 0.091 0.000 0.976 288 R CB -0.470 29.889 30.300 0.098 0.000 0.870 288 R HN 0.544 nan 8.270 nan 0.000 0.445 289 A N 1.126 123.946 122.820 0.000 0.000 1.930 289 A HA -0.103 4.218 4.320 0.001 0.000 0.217 289 A C 2.094 179.616 177.584 -0.104 0.000 1.175 289 A CA 0.983 53.002 52.037 -0.031 0.000 0.627 289 A CB -0.343 18.618 19.000 -0.065 0.000 0.815 289 A HN 0.156 nan 8.150 nan 0.000 0.443 290 I N -1.904 118.535 120.570 -0.218 0.000 2.179 290 I HA -0.278 3.893 4.170 0.001 0.000 0.242 290 I C 2.216 178.150 176.117 -0.306 0.000 1.088 290 I CA 1.479 62.570 61.300 -0.349 0.000 1.357 290 I CB -0.321 37.347 38.000 -0.554 0.000 1.051 290 I HN 0.431 nan 8.210 nan 0.000 0.409 291 Y N 0.348 120.629 120.300 -0.032 0.000 2.457 291 Y HA -0.126 4.425 4.550 0.001 0.000 0.292 291 Y C 2.599 178.517 175.900 0.029 0.000 1.125 291 Y CA 0.674 58.775 58.100 0.002 0.000 1.254 291 Y CB -0.176 38.282 38.460 -0.004 0.000 1.012 291 Y HN 0.190 nan 8.280 nan 0.000 0.555 292 Q N -0.799 119.095 119.800 0.157 0.000 2.172 292 Q HA -0.094 4.246 4.340 0.001 0.000 0.200 292 Q C 0.251 176.326 176.000 0.125 0.000 0.964 292 Q CA 0.491 56.372 55.803 0.130 0.000 0.855 292 Q CB 0.011 28.823 28.738 0.123 0.000 0.918 292 Q HN 0.289 nan 8.270 nan 0.000 0.444 293 F N 1.395 121.308 119.950 -0.061 0.000 2.403 293 F HA 0.046 4.573 4.527 0.001 0.000 0.320 293 F C 0.090 175.861 175.800 -0.049 0.000 1.176 293 F CA -0.326 57.617 58.000 -0.094 0.000 1.206 293 F CB 0.773 39.700 39.000 -0.123 0.000 1.235 293 F HN -0.126 nan 8.300 nan 0.000 0.565 294 D N 2.905 123.129 120.400 -0.293 0.000 2.192 294 D HA 0.282 4.922 4.640 0.001 0.000 0.246 294 D C -0.824 175.470 176.300 -0.010 0.000 1.042 294 D CA -0.265 53.660 54.000 -0.125 0.000 0.847 294 D CB 1.706 42.388 40.800 -0.196 0.000 1.186 294 D HN 0.310 nan 8.370 nan 0.000 0.461 295 M N 2.551 122.167 119.600 0.027 0.000 2.047 295 M HA 0.553 5.033 4.480 0.001 0.000 0.342 295 M C -0.851 175.439 176.300 -0.015 0.000 1.058 295 M CA -0.462 54.862 55.300 0.040 0.000 0.991 295 M CB 0.793 33.430 32.600 0.062 0.000 1.474 295 M HN 0.377 nan 8.290 nan 0.000 0.419 296 A N 4.173 126.939 122.820 -0.091 0.000 2.240 296 A HA 0.882 5.202 4.320 0.001 0.000 0.292 296 A C -0.990 176.428 177.584 -0.277 0.000 1.121 296 A CA -0.658 51.271 52.037 -0.180 0.000 0.851 296 A CB 0.852 19.739 19.000 -0.188 0.000 1.167 296 A HN 0.724 nan 8.150 nan 0.000 0.503 297 V N -0.507 119.263 119.914 -0.240 0.000 2.760 297 V HA 0.459 4.579 4.120 0.001 0.000 0.309 297 V C -1.348 174.693 176.094 -0.088 0.000 1.077 297 V CA -0.325 61.877 62.300 -0.163 0.000 0.910 297 V CB 1.400 33.180 31.823 -0.071 0.000 1.008 297 V HN 0.815 nan 8.190 nan 0.000 0.424 298 Y N 2.161 122.337 120.300 -0.208 0.000 2.331 298 Y HA 0.643 5.194 4.550 0.001 0.000 0.326 298 Y C -0.243 175.714 175.900 0.096 0.000 1.020 298 Y CA -0.164 57.913 58.100 -0.038 0.000 1.136 298 Y CB 2.026 40.467 38.460 -0.031 0.000 1.157 298 Y HN 0.666 nan 8.280 nan 0.000 0.444 299 T N 6.760 121.333 114.554 0.031 0.000 2.772 299 T HA 0.325 4.675 4.350 0.001 0.000 0.288 299 T C -0.701 173.999 174.700 0.000 0.000 0.994 299 T CA -0.861 61.312 62.100 0.123 0.000 0.951 299 T CB 0.640 69.558 68.868 0.084 0.000 0.933 299 T HN 0.487 nan 8.240 nan 0.000 0.447 300 K N 3.672 124.145 120.400 0.122 0.000 2.206 300 K HA 0.364 4.684 4.320 0.001 0.000 0.268 300 K C -0.285 176.233 176.600 -0.137 0.000 1.111 300 K CA -0.236 56.032 56.287 -0.031 0.000 0.955 300 K CB 0.302 32.911 32.500 0.181 0.000 1.406 300 K HN 0.576 nan 8.250 nan 0.000 0.427 301 I N 4.247 124.688 120.570 -0.215 0.000 2.308 301 I HA 0.137 4.308 4.170 0.001 0.000 0.293 301 I C -0.183 175.769 176.117 -0.275 0.000 1.078 301 I CA -0.423 60.785 61.300 -0.152 0.000 1.292 301 I CB 0.010 37.950 38.000 -0.099 0.000 1.423 301 I HN 0.270 nan 8.210 nan 0.000 0.493 302 F N 6.758 126.582 119.950 -0.211 0.000 2.384 302 F HA 0.552 5.080 4.527 0.001 0.000 0.338 302 F C 0.122 175.774 175.800 -0.247 0.000 1.103 302 F CA -0.381 57.442 58.000 -0.294 0.000 1.157 302 F CB 1.004 39.553 39.000 -0.752 0.000 1.167 302 F HN 0.208 nan 8.300 nan 0.000 0.529 303 L N 2.881 124.243 121.223 0.232 0.000 2.408 303 L HA 0.511 4.852 4.340 0.001 0.000 0.268 303 L C -0.819 176.190 176.870 0.232 0.000 0.986 303 L CA -1.061 53.891 54.840 0.186 0.000 0.820 303 L CB 2.156 44.244 42.059 0.048 0.000 1.303 303 L HN 0.357 nan 8.230 nan 0.000 0.411 304 K N 2.255 122.679 120.400 0.040 0.000 2.244 304 K HA 0.713 5.034 4.320 0.001 0.000 0.260 304 K C -1.643 174.756 176.600 -0.335 0.000 0.951 304 K CA -0.156 56.100 56.287 -0.053 0.000 0.826 304 K CB 0.884 33.245 32.500 -0.232 0.000 1.108 304 K HN 0.260 nan 8.250 nan 0.000 0.433 305 F N 4.534 124.642 119.950 0.263 0.000 2.579 305 F HA 0.440 4.967 4.527 0.001 0.000 0.324 305 F C -1.329 174.578 175.800 0.177 0.000 1.058 305 F CA -2.017 56.142 58.000 0.265 0.000 0.944 305 F CB 2.112 41.381 39.000 0.448 0.000 1.245 305 F HN 0.492 nan 8.300 nan 0.000 0.477 306 P HA -0.016 nan 4.420 nan 0.000 0.233 306 P C -0.679 176.711 177.300 0.150 0.000 1.167 306 P CA 0.907 64.115 63.100 0.179 0.000 0.770 306 P CB 0.360 32.138 31.700 0.131 0.000 0.837 307 R N -2.156 118.457 120.500 0.188 0.000 2.690 307 R HA 0.492 4.833 4.340 0.001 0.000 0.269 307 R C -1.145 175.130 176.300 -0.042 0.000 1.037 307 R CA -1.058 55.070 56.100 0.045 0.000 0.877 307 R CB 0.987 31.293 30.300 0.010 0.000 1.255 307 R HN -0.318 nan 8.270 nan 0.000 0.467 308 K N 1.077 121.256 120.400 -0.368 0.000 2.185 308 K HA 0.307 4.627 4.320 0.001 0.000 0.271 308 K C -0.362 175.688 176.600 -0.917 0.000 1.013 308 K CA -0.331 55.275 56.287 -1.136 0.000 0.943 308 K CB 0.532 32.223 32.500 -1.348 0.000 0.998 308 K HN 0.647 nan 8.250 nan 0.000 0.468 309 F N -1.801 117.484 119.950 -1.109 0.000 2.960 309 F HA 0.305 4.833 4.527 0.001 0.000 0.345 309 F C -0.570 174.765 175.800 -0.776 0.000 1.147 309 F CA -1.259 56.328 58.000 -0.688 0.000 1.099 309 F CB -0.262 38.448 39.000 -0.484 0.000 1.219 309 F HN 0.488 nan 8.300 nan 0.000 0.525 310 W N 1.353 121.974 121.300 -1.130 0.000 2.578 310 W HA 0.908 5.568 4.660 0.001 0.000 0.364 310 W C -2.902 173.279 176.519 -0.564 0.000 1.144 310 W CA -2.794 53.904 57.345 -1.079 0.000 1.242 310 W CB -0.738 28.010 29.460 -1.188 0.000 1.382 310 W HN -0.326 nan 8.180 nan 0.000 0.625 311 P HA 0.268 nan 4.420 nan 0.000 0.277 311 P C -1.035 176.231 177.300 -0.057 0.000 1.240 311 P CA -0.272 62.750 63.100 -0.131 0.000 0.798 311 P CB 1.087 32.770 31.700 -0.028 0.000 0.979 312 E N 0.120 120.260 120.200 -0.100 0.000 2.312 312 E HA 0.714 5.065 4.350 0.001 0.000 0.267 312 E C -0.368 176.190 176.600 -0.070 0.000 0.894 312 E CA -0.875 55.490 56.400 -0.058 0.000 0.773 312 E CB 2.095 31.740 29.700 -0.092 0.000 1.241 312 E HN 0.696 nan 8.360 nan 0.000 0.432 313 G N 1.393 110.149 108.800 -0.073 0.000 2.369 313 G HA2 -0.067 3.893 3.960 0.001 0.000 0.295 313 G HA3 -0.067 3.893 3.960 0.001 0.000 0.295 313 G C -1.310 173.510 174.900 -0.134 0.000 1.298 313 G CA -1.066 43.981 45.100 -0.089 0.000 0.940 313 G HN 0.421 nan 8.290 nan 0.000 0.536 314 K N 0.269 120.568 120.400 -0.169 0.000 2.484 314 K HA 0.405 4.725 4.320 0.001 0.000 0.280 314 K C 1.502 177.818 176.600 -0.474 0.000 1.013 314 K CA 1.461 57.562 56.287 -0.309 0.000 1.029 314 K CB -0.025 32.299 32.500 -0.293 0.000 0.902 314 K HN 2.343 nan 8.250 nan 0.000 0.481 315 G N 4.070 112.477 108.800 -0.655 0.000 2.189 315 G HA2 -0.281 3.679 3.960 0.001 0.000 0.267 315 G HA3 -0.281 3.679 3.960 0.001 0.000 0.267 315 G C 0.784 175.623 174.900 -0.101 0.000 0.975 315 G CA 0.248 45.009 45.100 -0.565 0.000 0.644 315 G HN 0.683 nan 8.290 nan 0.000 0.537 316 R N 0.537 120.977 120.500 -0.100 0.000 2.307 316 R HA 0.141 4.481 4.340 0.001 0.000 0.199 316 R C 2.006 178.324 176.300 0.030 0.000 1.000 316 R CA 0.984 57.082 56.100 -0.003 0.000 1.023 316 R CB -0.411 29.871 30.300 -0.029 0.000 0.908 316 R HN 0.779 nan 8.270 nan 0.000 0.473 317 E N 0.009 120.153 120.200 -0.094 0.000 2.070 317 E HA -0.135 4.216 4.350 0.001 0.000 0.197 317 E C -0.520 175.823 176.600 -0.428 0.000 1.004 317 E CA 1.023 57.206 56.400 -0.363 0.000 0.805 317 E CB 0.126 29.443 29.700 -0.639 0.000 0.744 317 E HN 0.102 nan 8.360 nan 0.000 0.451 318 F N -0.200 119.839 119.950 0.148 0.000 2.480 318 F HA 0.407 4.935 4.527 0.001 0.000 0.329 318 F C -0.351 175.668 175.800 0.365 0.000 1.091 318 F CA -1.159 56.954 58.000 0.188 0.000 0.972 318 F CB 1.463 40.585 39.000 0.203 0.000 1.150 318 F HN -0.087 nan 8.300 nan 0.000 0.467 319 F N 0.579 120.729 119.950 0.333 0.000 2.645 319 F HA 0.858 5.386 4.527 0.001 0.000 0.310 319 F C -1.953 174.066 175.800 0.365 0.000 1.102 319 F CA -1.415 56.781 58.000 0.327 0.000 0.952 319 F CB 1.376 40.604 39.000 0.380 0.000 1.326 319 F HN 0.163 nan 8.300 nan 0.000 0.456 320 L N 1.558 123.090 121.223 0.515 0.000 2.323 320 L HA 0.517 4.857 4.340 0.001 0.000 0.265 320 L C -1.705 175.499 176.870 0.557 0.000 1.012 320 L CA -1.248 53.842 54.840 0.417 0.000 0.820 320 L CB 2.379 44.585 42.059 0.245 0.000 1.334 320 L HN 0.727 nan 8.230 nan 0.000 0.427 321 Y N 1.163 121.667 120.300 0.341 0.000 2.338 321 Y HA 0.587 5.137 4.550 0.001 0.000 0.328 321 Y C -0.100 175.948 175.900 0.248 0.000 0.965 321 Y CA -1.338 56.942 58.100 0.299 0.000 1.208 321 Y CB 1.609 40.260 38.460 0.318 0.000 1.132 321 Y HN 0.558 nan 8.280 nan 0.000 0.469 322 A N 4.967 127.736 122.820 -0.085 0.000 3.037 322 A HA 0.345 4.665 4.320 0.001 0.000 0.272 322 A C 0.491 177.855 177.584 -0.366 0.000 1.723 322 A CA 0.082 52.051 52.037 -0.114 0.000 1.413 322 A CB -0.864 18.217 19.000 0.135 0.000 1.112 322 A HN 0.646 nan 8.150 nan 0.000 0.606 323 S N 0.795 116.230 115.700 -0.442 0.000 2.585 323 S HA 0.212 4.682 4.470 0.001 0.000 0.273 323 S C 1.639 176.182 174.600 -0.095 0.000 1.339 323 S CA 0.105 58.124 58.200 -0.301 0.000 1.028 323 S CB 0.547 63.774 63.200 0.045 0.000 0.906 323 S HN 1.084 nan 8.310 nan 0.000 0.528 324 S N 2.892 118.563 115.700 -0.048 0.000 2.522 324 S HA 0.053 4.523 4.470 0.001 0.000 0.227 324 S C 0.801 175.393 174.600 -0.015 0.000 0.986 324 S CA 0.049 58.239 58.200 -0.017 0.000 0.929 324 S CB -0.192 63.003 63.200 -0.007 0.000 0.769 324 S HN 0.713 nan 8.310 nan 0.000 0.529 325 R N 2.194 122.684 120.500 -0.018 0.000 2.204 325 R HA 0.294 4.635 4.340 0.001 0.000 0.341 325 R C -0.074 176.237 176.300 0.019 0.000 1.035 325 R CA -0.678 55.406 56.100 -0.027 0.000 0.887 325 R CB 0.472 30.694 30.300 -0.130 0.000 1.114 325 R HN 0.270 nan 8.270 nan 0.000 0.473 326 R N 2.892 123.401 120.500 0.015 0.000 2.504 326 R HA -0.047 4.293 4.340 0.001 0.000 0.291 326 R C 0.567 176.856 176.300 -0.018 0.000 0.974 326 R CA 1.814 57.926 56.100 0.020 0.000 1.077 326 R CB 0.167 30.504 30.300 0.061 0.000 0.926 326 R HN 0.987 nan 8.270 nan 0.000 0.407 327 G N 3.025 111.706 108.800 -0.198 0.000 2.179 327 G HA2 -0.336 3.624 3.960 0.001 0.000 0.260 327 G HA3 -0.336 3.624 3.960 0.001 0.000 0.260 327 G C -0.429 174.287 174.900 -0.307 0.000 0.977 327 G CA 0.350 45.140 45.100 -0.516 0.000 0.641 327 G HN 0.696 nan 8.290 nan 0.000 0.533 328 Y N 1.178 121.339 120.300 -0.232 0.000 2.486 328 Y HA 0.455 5.006 4.550 0.001 0.000 0.348 328 Y C 1.126 177.032 175.900 0.010 0.000 1.000 328 Y CA -0.791 57.215 58.100 -0.156 0.000 1.253 328 Y CB -0.489 37.986 38.460 0.025 0.000 1.140 328 Y HN 0.358 nan 8.280 nan 0.000 0.526 329 Y N 2.877 122.977 120.300 -0.332 0.000 2.973 329 Y HA -0.328 4.223 4.550 0.001 0.000 0.210 329 Y C 1.576 177.480 175.900 0.008 0.000 1.191 329 Y CA 0.534 58.463 58.100 -0.285 0.000 0.991 329 Y CB -1.092 37.178 38.460 -0.315 0.000 1.231 329 Y HN 0.845 nan 8.280 nan 0.000 0.504 330 G N -0.749 108.026 108.800 -0.043 0.000 2.595 330 G HA2 0.239 4.199 3.960 0.001 0.000 0.213 330 G HA3 0.239 4.199 3.960 0.001 0.000 0.213 330 G C 0.164 175.124 174.900 0.101 0.000 1.141 330 G CA 0.620 45.766 45.100 0.077 0.000 0.806 330 G HN 0.186 nan 8.290 nan 0.000 0.530 331 V N 0.645 120.467 119.914 -0.154 0.000 2.409 331 V HA 0.538 4.659 4.120 0.001 0.000 0.291 331 V C -1.161 174.696 176.094 -0.394 0.000 1.020 331 V CA -1.026 61.171 62.300 -0.172 0.000 0.848 331 V CB 1.076 32.684 31.823 -0.357 0.000 0.990 331 V HN 0.274 nan 8.190 nan 0.000 0.430 332 W N 2.531 123.592 121.300 -0.398 0.000 2.706 332 W HA 0.749 5.410 4.660 0.001 0.000 0.346 332 W C -0.030 176.091 176.519 -0.663 0.000 1.071 332 W CA -0.465 56.456 57.345 -0.707 0.000 1.206 332 W CB 1.590 30.078 29.460 -1.620 0.000 1.413 332 W HN 0.466 nan 8.180 nan 0.000 0.542 333 Q N 2.023 121.597 119.800 -0.378 0.000 2.305 333 Q HA 0.368 4.708 4.340 0.001 0.000 0.271 333 Q C -1.277 174.267 176.000 -0.759 0.000 1.046 333 Q CA -0.734 54.754 55.803 -0.526 0.000 0.798 333 Q CB 2.137 30.616 28.738 -0.430 0.000 1.286 333 Q HN 0.550 nan 8.270 nan 0.000 0.435 334 E N 2.232 122.016 120.200 -0.694 0.000 2.212 334 E HA 0.345 4.695 4.350 0.001 0.000 0.268 334 E C -1.195 174.997 176.600 -0.680 0.000 0.902 334 E CA -0.625 55.411 56.400 -0.606 0.000 0.779 334 E CB 0.808 30.302 29.700 -0.343 0.000 1.172 334 E HN 0.519 nan 8.360 nan 0.000 0.409 335 F N 1.609 121.519 119.950 -0.066 0.000 2.916 335 F HA 0.168 4.695 4.527 0.001 0.000 0.294 335 F C 1.391 177.121 175.800 -0.118 0.000 1.189 335 F CA -0.389 57.522 58.000 -0.147 0.000 1.369 335 F CB 0.013 39.026 39.000 0.022 0.000 0.961 335 F HN 0.686 nan 8.300 nan 0.000 0.508 336 E N 0.719 120.941 120.200 0.037 0.000 2.097 336 E HA -0.256 4.095 4.350 0.001 0.000 0.196 336 E C 1.432 177.991 176.600 -0.068 0.000 1.000 336 E CA 1.527 57.942 56.400 0.026 0.000 0.804 336 E CB -0.240 29.464 29.700 0.006 0.000 0.740 336 E HN 0.472 nan 8.360 nan 0.000 0.454 337 K N 0.296 120.570 120.400 -0.209 0.000 2.044 337 K HA -0.082 4.238 4.320 0.001 0.000 0.204 337 K C 2.344 178.617 176.600 -0.545 0.000 1.049 337 K CA 1.460 57.555 56.287 -0.319 0.000 0.945 337 K CB -0.035 32.163 32.500 -0.503 0.000 0.724 337 K HN 0.031 nan 8.250 nan 0.000 0.440 338 Q N -0.276 119.050 119.800 -0.791 0.000 2.049 338 Q HA -0.056 4.284 4.340 0.001 0.000 0.198 338 Q C 0.062 175.701 176.000 -0.602 0.000 0.971 338 Q CA 1.350 56.581 55.803 -0.955 0.000 0.833 338 Q CB 0.181 28.110 28.738 -1.347 0.000 0.896 338 Q HN 0.376 nan 8.270 nan 0.000 0.434 339 Y N -1.411 118.885 120.300 -0.006 0.000 2.490 339 Y HA 0.283 4.834 4.550 0.001 0.000 0.346 339 Y C -1.949 173.996 175.900 0.074 0.000 1.023 339 Y CA -2.181 55.937 58.100 0.030 0.000 1.142 339 Y CB 1.181 39.640 38.460 -0.001 0.000 1.126 339 Y HN 0.086 nan 8.280 nan 0.000 0.647 340 P HA -0.216 nan 4.420 nan 0.000 0.216 340 P C 0.694 178.065 177.300 0.119 0.000 1.154 340 P CA 1.750 64.915 63.100 0.109 0.000 0.865 340 P CB 0.407 32.149 31.700 0.069 0.000 0.789 341 D N -2.094 118.377 120.400 0.119 0.000 2.368 341 D HA 0.226 4.867 4.640 0.001 0.000 0.218 341 D C 1.528 177.900 176.300 0.119 0.000 1.112 341 D CA 0.097 54.154 54.000 0.096 0.000 0.834 341 D CB 0.302 41.135 40.800 0.055 0.000 0.953 341 D HN 0.070 nan 8.370 nan 0.000 0.505 342 A N 1.158 124.084 122.820 0.176 0.000 1.968 342 A HA -0.127 4.194 4.320 0.001 0.000 0.217 342 A C 0.924 178.659 177.584 0.252 0.000 1.169 342 A CA 0.512 52.658 52.037 0.181 0.000 0.638 342 A CB -0.031 19.071 19.000 0.170 0.000 0.812 342 A HN 0.186 nan 8.150 nan 0.000 0.446 343 N N -1.638 117.279 118.700 0.362 0.000 2.780 343 N HA -0.120 4.621 4.740 0.001 0.000 0.248 343 N C -0.628 175.271 175.510 0.649 0.000 1.102 343 N CA 1.007 54.383 53.050 0.543 0.000 0.697 343 N CB -1.861 36.868 38.487 0.404 0.000 1.028 343 N HN 0.267 nan 8.380 nan 0.000 0.554 344 V N 0.630 120.885 119.914 0.569 0.000 2.667 344 V HA 0.619 4.739 4.120 0.001 0.000 0.308 344 V C 0.631 177.000 176.094 0.458 0.000 1.048 344 V CA -0.668 61.966 62.300 0.556 0.000 0.928 344 V CB 2.535 34.698 31.823 0.567 0.000 1.004 344 V HN 0.138 nan 8.190 nan 0.000 0.444 345 L N 3.730 125.191 121.223 0.397 0.000 2.333 345 L HA 0.666 5.006 4.340 0.001 0.000 0.263 345 L C -1.304 175.727 176.870 0.267 0.000 1.014 345 L CA -0.912 54.024 54.840 0.160 0.000 0.820 345 L CB 2.175 44.315 42.059 0.135 0.000 1.352 345 L HN 0.449 nan 8.230 nan 0.000 0.421 346 L N 2.111 123.359 121.223 0.043 0.000 2.376 346 L HA 0.664 5.004 4.340 0.001 0.000 0.275 346 L C -1.285 175.335 176.870 -0.416 0.000 0.987 346 L CA -0.365 54.370 54.840 -0.174 0.000 0.828 346 L CB 1.841 43.868 42.059 -0.053 0.000 1.249 346 L HN 0.297 nan 8.230 nan 0.000 0.409 347 V N 4.738 124.268 119.914 -0.640 0.000 2.555 347 V HA 0.709 4.829 4.120 0.001 0.000 0.302 347 V C -0.385 175.380 176.094 -0.548 0.000 1.038 347 V CA 0.025 61.718 62.300 -1.011 0.000 0.887 347 V CB 2.194 32.971 31.823 -1.743 0.000 0.991 347 V HN 0.939 nan 8.190 nan 0.000 0.434 348 T N 6.423 120.717 114.554 -0.434 0.000 2.797 348 T HA 0.666 5.016 4.350 0.001 0.000 0.279 348 T C -0.410 174.152 174.700 -0.229 0.000 0.991 348 T CA -0.240 61.689 62.100 -0.284 0.000 0.979 348 T CB 1.393 70.164 68.868 -0.162 0.000 0.943 348 T HN 1.009 nan 8.240 nan 0.000 0.444 349 V N 0.802 120.592 119.914 -0.206 0.000 3.126 349 V HA 1.032 5.153 4.120 0.001 0.000 0.314 349 V C -0.225 175.832 176.094 -0.062 0.000 1.138 349 V CA -0.838 61.387 62.300 -0.124 0.000 1.034 349 V CB 1.861 33.550 31.823 -0.224 0.000 1.075 349 V HN 1.030 nan 8.190 nan 0.000 0.442 350 T N -2.239 112.341 114.554 0.042 0.000 2.754 350 T HA 0.630 4.980 4.350 0.001 0.000 0.296 350 T C 0.025 174.724 174.700 -0.003 0.000 1.205 350 T CA 0.506 62.623 62.100 0.027 0.000 1.009 350 T CB 1.363 70.277 68.868 0.076 0.000 1.368 350 T HN 1.630 nan 8.240 nan 0.000 0.509 351 D N 0.348 120.719 120.400 -0.049 0.000 3.574 351 D HA -0.280 4.360 4.640 0.001 0.000 0.153 351 D C 1.328 177.549 176.300 -0.132 0.000 0.965 351 D CA 2.171 56.119 54.000 -0.088 0.000 1.047 351 D CB -1.005 39.785 40.800 -0.016 0.000 0.492 351 D HN 0.826 nan 8.370 nan 0.000 0.492 352 E N -0.283 119.865 120.200 -0.088 0.000 2.097 352 E HA -0.227 4.124 4.350 0.001 0.000 0.196 352 E C 1.981 178.523 176.600 -0.097 0.000 1.000 352 E CA 1.361 57.701 56.400 -0.101 0.000 0.804 352 E CB -0.182 29.490 29.700 -0.047 0.000 0.740 352 E HN 0.365 nan 8.360 nan 0.000 0.454 353 E N 0.432 120.592 120.200 -0.066 0.000 2.072 353 E HA -0.103 4.247 4.350 0.001 0.000 0.191 353 E C 2.269 178.814 176.600 -0.091 0.000 0.985 353 E CA 0.647 56.999 56.400 -0.080 0.000 0.801 353 E CB -0.164 29.460 29.700 -0.126 0.000 0.750 353 E HN 0.062 nan 8.360 nan 0.000 0.452 354 S N 0.735 116.377 115.700 -0.096 0.000 2.356 354 S HA -0.126 4.345 4.470 0.001 0.000 0.223 354 S C 1.918 176.457 174.600 -0.102 0.000 1.032 354 S CA 0.990 59.149 58.200 -0.069 0.000 1.005 354 S CB -0.107 63.053 63.200 -0.067 0.000 0.867 354 S HN 0.239 nan 8.310 nan 0.000 0.449 355 R N 0.689 121.021 120.500 -0.279 0.000 2.115 355 R HA 0.004 4.345 4.340 0.001 0.000 0.230 355 R C 2.582 178.814 176.300 -0.114 0.000 1.111 355 R CA 1.053 56.874 56.100 -0.464 0.000 0.976 355 R CB -0.223 29.550 30.300 -0.878 0.000 0.870 355 R HN 0.313 nan 8.270 nan 0.000 0.445 356 R N 1.133 121.591 120.500 -0.071 0.000 2.066 356 R HA -0.075 4.266 4.340 0.001 0.000 0.232 356 R C 2.135 178.478 176.300 0.072 0.000 1.131 356 R CA 1.324 57.437 56.100 0.021 0.000 0.955 356 R CB -0.171 30.140 30.300 0.019 0.000 0.851 356 R HN 0.147 nan 8.270 nan 0.000 0.432 357 I N 0.954 121.558 120.570 0.056 0.000 2.315 357 I HA -0.219 3.952 4.170 0.001 0.000 0.248 357 I C 2.063 178.253 176.117 0.123 0.000 1.117 357 I CA 1.317 62.672 61.300 0.093 0.000 1.404 357 I CB -0.241 37.803 38.000 0.073 0.000 1.071 357 I HN 0.300 nan 8.210 nan 0.000 0.419 358 E N 0.492 120.784 120.200 0.154 0.000 2.204 358 E HA -0.256 4.094 4.350 0.001 0.000 0.195 358 E C 1.800 178.515 176.600 0.191 0.000 0.990 358 E CA 0.946 57.468 56.400 0.203 0.000 0.821 358 E CB -0.071 29.840 29.700 0.352 0.000 0.750 358 E HN 0.614 nan 8.360 nan 0.000 0.477 359 Q N 0.275 120.194 119.800 0.200 0.000 2.403 359 Q HA -0.020 4.320 4.340 0.001 0.000 0.203 359 Q C 0.572 176.642 176.000 0.118 0.000 0.932 359 Q CA 0.172 56.077 55.803 0.169 0.000 0.945 359 Q CB 0.255 29.109 28.738 0.193 0.000 1.045 359 Q HN 0.318 nan 8.270 nan 0.000 0.511 360 Q N -0.688 119.178 119.800 0.110 0.000 2.495 360 Q HA 0.526 4.866 4.340 0.001 0.000 0.283 360 Q C -0.507 175.544 176.000 0.085 0.000 1.097 360 Q CA -0.914 54.945 55.803 0.093 0.000 0.836 360 Q CB 1.196 29.994 28.738 0.099 0.000 1.426 360 Q HN -0.007 nan 8.270 nan 0.000 0.459 361 S N -0.073 115.671 115.700 0.074 0.000 2.600 361 S HA 0.061 4.532 4.470 0.001 0.000 0.265 361 S C 0.047 174.690 174.600 0.071 0.000 1.325 361 S CA -0.066 58.173 58.200 0.066 0.000 1.002 361 S CB 0.625 63.858 63.200 0.055 0.000 0.921 361 S HN 0.653 nan 8.310 nan 0.000 0.554 362 D N 0.590 121.028 120.400 0.063 0.000 2.178 362 D HA -0.101 4.539 4.640 0.001 0.000 0.201 362 D C 1.765 178.102 176.300 0.062 0.000 0.980 362 D CA 1.453 55.491 54.000 0.065 0.000 0.842 362 D CB -0.267 40.569 40.800 0.060 0.000 0.948 362 D HN 0.872 nan 8.370 nan 0.000 0.472 363 E N 0.423 120.657 120.200 0.056 0.000 2.106 363 E HA -0.220 4.130 4.350 0.001 0.000 0.192 363 E C 1.941 178.576 176.600 0.058 0.000 0.984 363 E CA 0.779 57.211 56.400 0.052 0.000 0.806 363 E CB 0.047 29.775 29.700 0.046 0.000 0.750 363 E HN 0.265 nan 8.360 nan 0.000 0.458 364 Q N -0.248 119.592 119.800 0.068 0.000 2.119 364 Q HA -0.110 4.230 4.340 0.001 0.000 0.201 364 Q C 1.920 177.976 176.000 0.094 0.000 0.972 364 Q CA 1.775 57.626 55.803 0.080 0.000 0.847 364 Q CB 0.104 28.893 28.738 0.086 0.000 0.903 364 Q HN 0.243 nan 8.270 nan 0.000 0.433 365 T N 0.791 115.403 114.554 0.097 0.000 2.777 365 T HA -0.158 4.193 4.350 0.001 0.000 0.266 365 T C 1.634 176.358 174.700 0.041 0.000 1.040 365 T CA 1.559 63.726 62.100 0.112 0.000 1.141 365 T CB -0.137 68.803 68.868 0.120 0.000 0.868 365 T HN 0.293 nan 8.240 nan 0.000 0.444 366 K N 1.120 121.542 120.400 0.038 0.000 2.103 366 K HA -0.031 4.289 4.320 0.001 0.000 0.207 366 K C 2.375 178.986 176.600 0.018 0.000 1.048 366 K CA 1.248 57.547 56.287 0.020 0.000 0.930 366 K CB -0.298 32.224 32.500 0.036 0.000 0.716 366 K HN 0.270 nan 8.250 nan 0.000 0.444 367 A N 1.075 123.917 122.820 0.038 0.000 1.930 367 A HA -0.165 4.156 4.320 0.001 0.000 0.217 367 A C 1.807 179.415 177.584 0.040 0.000 1.175 367 A CA 1.616 53.679 52.037 0.044 0.000 0.627 367 A CB -0.407 18.627 19.000 0.056 0.000 0.815 367 A HN 0.488 nan 8.150 nan 0.000 0.443 368 E N -0.351 119.877 120.200 0.046 0.000 2.072 368 E HA -0.126 4.225 4.350 0.001 0.000 0.191 368 E C 1.819 178.346 176.600 -0.122 0.000 0.985 368 E CA 1.154 57.597 56.400 0.071 0.000 0.801 368 E CB -0.249 29.580 29.700 0.215 0.000 0.750 368 E HN 0.694 nan 8.360 nan 0.000 0.452 369 I N 0.675 121.066 120.570 -0.298 0.000 2.315 369 I HA -0.249 3.921 4.170 0.001 0.000 0.248 369 I C 2.227 178.292 176.117 -0.086 0.000 1.117 369 I CA 0.649 61.711 61.300 -0.397 0.000 1.404 369 I CB -0.092 37.707 38.000 -0.334 0.000 1.071 369 I HN 0.177 nan 8.210 nan 0.000 0.419 370 M N -0.175 119.422 119.600 -0.005 0.000 2.213 370 M HA -0.201 4.280 4.480 0.001 0.000 0.263 370 M C 2.209 178.506 176.300 -0.006 0.000 1.062 370 M CA 1.641 56.959 55.300 0.031 0.000 1.105 370 M CB -1.191 31.439 32.600 0.049 0.000 1.385 370 M HN 0.329 nan 8.290 nan 0.000 0.417 371 Q N -0.506 119.299 119.800 0.009 0.000 2.119 371 Q HA -0.108 4.233 4.340 0.001 0.000 0.201 371 Q C 2.289 178.294 176.000 0.008 0.000 0.972 371 Q CA 1.268 57.089 55.803 0.031 0.000 0.847 371 Q CB -0.134 28.658 28.738 0.090 0.000 0.903 371 Q HN 0.327 nan 8.270 nan 0.000 0.433 372 V N 1.120 121.019 119.914 -0.025 0.000 2.295 372 V HA -0.255 3.866 4.120 0.001 0.000 0.246 372 V C 2.184 178.107 176.094 -0.286 0.000 1.049 372 V CA 1.527 63.733 62.300 -0.157 0.000 1.024 372 V CB -0.412 31.293 31.823 -0.196 0.000 0.648 372 V HN 0.331 nan 8.190 nan 0.000 0.447 373 L N -0.720 120.393 121.223 -0.183 0.000 2.093 373 L HA -0.156 4.184 4.340 0.001 0.000 0.208 373 L C 2.697 179.513 176.870 -0.090 0.000 1.085 373 L CA 1.477 56.229 54.840 -0.147 0.000 0.755 373 L CB -0.524 41.504 42.059 -0.052 0.000 0.904 373 L HN 0.220 nan 8.230 nan 0.000 0.435 374 R N 0.023 120.461 120.500 -0.102 0.000 2.120 374 R HA -0.142 4.198 4.340 0.001 0.000 0.234 374 R C 2.228 178.499 176.300 -0.047 0.000 1.123 374 R CA 1.137 57.191 56.100 -0.077 0.000 0.975 374 R CB -0.099 30.164 30.300 -0.061 0.000 0.866 374 R HN 0.338 nan 8.270 nan 0.000 0.446 375 K N -0.120 120.247 120.400 -0.056 0.000 2.116 375 K HA -0.011 4.309 4.320 0.001 0.000 0.203 375 K C 1.978 178.538 176.600 -0.066 0.000 1.052 375 K CA 1.132 57.410 56.287 -0.014 0.000 0.952 375 K CB 0.050 32.596 32.500 0.077 0.000 0.729 375 K HN 0.141 nan 8.250 nan 0.000 0.446 376 M N -0.421 119.030 119.600 -0.248 0.000 2.254 376 M HA -0.033 4.447 4.480 0.001 0.000 0.265 376 M C 0.160 176.049 176.300 -0.685 0.000 1.066 376 M CA 1.370 56.359 55.300 -0.518 0.000 1.123 376 M CB 0.285 32.217 32.600 -1.113 0.000 1.388 376 M HN -0.044 nan 8.290 nan 0.000 0.425 377 F N -0.061 119.830 119.950 -0.098 0.000 2.471 377 F HA 0.291 4.818 4.527 0.001 0.000 0.318 377 F C -1.740 174.029 175.800 -0.051 0.000 1.308 377 F CA -1.857 56.114 58.000 -0.048 0.000 1.162 377 F CB 0.281 39.254 39.000 -0.045 0.000 1.383 377 F HN -0.072 nan 8.300 nan 0.000 0.552 378 P HA -0.077 nan 4.420 nan 0.000 0.223 378 P C 1.610 178.934 177.300 0.040 0.000 1.151 378 P CA 0.996 64.116 63.100 0.035 0.000 0.787 378 P CB 0.271 31.981 31.700 0.017 0.000 0.788 379 G N -0.784 108.057 108.800 0.068 0.000 2.920 379 G HA2 -0.018 3.943 3.960 0.001 0.000 0.208 379 G HA3 -0.018 3.943 3.960 0.001 0.000 0.208 379 G C 0.679 175.599 174.900 0.034 0.000 1.159 379 G CA 0.118 45.244 45.100 0.045 0.000 0.784 379 G HN 0.154 nan 8.290 nan 0.000 0.535 380 K N 0.547 120.972 120.400 0.040 0.000 2.221 380 K HA 0.273 4.593 4.320 0.001 0.000 0.243 380 K C -1.438 175.125 176.600 -0.062 0.000 0.968 380 K CA -0.818 55.464 56.287 -0.009 0.000 0.846 380 K CB 1.905 34.405 32.500 -0.001 0.000 1.141 380 K HN -0.035 nan 8.250 nan 0.000 0.434 381 D N 1.938 122.288 120.400 -0.082 0.000 2.441 381 D HA 0.128 4.768 4.640 0.001 0.000 0.221 381 D C -0.782 175.410 176.300 -0.180 0.000 1.156 381 D CA -0.434 53.508 54.000 -0.097 0.000 0.896 381 D CB 0.367 41.129 40.800 -0.064 0.000 1.028 381 D HN 0.029 nan 8.370 nan 0.000 0.509 382 V N 6.827 126.574 119.914 -0.278 0.000 2.455 382 V HA 0.286 4.407 4.120 0.001 0.000 0.273 382 V C -1.614 174.286 176.094 -0.323 0.000 1.045 382 V CA -1.116 60.854 62.300 -0.549 0.000 0.976 382 V CB 1.028 32.421 31.823 -0.716 0.000 0.993 382 V HN 0.534 nan 8.190 nan 0.000 0.475 383 P HA 0.285 nan 4.420 nan 0.000 0.281 383 P C -0.759 176.630 177.300 0.149 0.000 1.249 383 P CA -0.653 62.455 63.100 0.014 0.000 0.810 383 P CB 0.901 32.686 31.700 0.141 0.000 1.008 384 D N 0.301 120.788 120.400 0.144 0.000 2.414 384 D HA 0.223 4.863 4.640 0.001 0.000 0.242 384 D C 0.478 176.932 176.300 0.256 0.000 1.129 384 D CA 0.386 54.494 54.000 0.180 0.000 0.885 384 D CB 0.591 41.447 40.800 0.094 0.000 1.198 384 D HN 0.359 nan 8.370 nan 0.000 0.437 385 A N 1.969 124.900 122.820 0.185 0.000 2.462 385 A HA 0.191 4.511 4.320 0.001 0.000 0.243 385 A C 1.155 178.689 177.584 -0.083 0.000 1.076 385 A CA -0.009 51.898 52.037 -0.217 0.000 0.773 385 A CB 0.290 19.017 19.000 -0.455 0.000 1.010 385 A HN 0.532 nan 8.150 nan 0.000 0.493 386 T N 0.949 115.446 114.554 -0.096 0.000 3.081 386 T HA 0.149 4.499 4.350 0.001 0.000 0.250 386 T C -0.082 174.586 174.700 -0.052 0.000 1.100 386 T CA 0.890 62.966 62.100 -0.040 0.000 1.038 386 T CB -0.168 68.683 68.868 -0.027 0.000 0.962 386 T HN 0.745 nan 8.240 nan 0.000 0.516 387 D N -0.246 120.118 120.400 -0.060 0.000 2.654 387 D HA 0.540 5.181 4.640 0.001 0.000 0.231 387 D C -1.679 174.748 176.300 0.211 0.000 1.239 387 D CA -0.577 53.443 54.000 0.034 0.000 0.790 387 D CB 2.136 42.865 40.800 -0.118 0.000 1.480 387 D HN 0.086 nan 8.370 nan 0.000 0.442 388 I N 1.546 122.297 120.570 0.301 0.000 2.827 388 I HA 0.567 4.738 4.170 0.001 0.000 0.298 388 I C -2.140 174.078 176.117 0.168 0.000 1.235 388 I CA -0.924 60.516 61.300 0.233 0.000 1.021 388 I CB 2.034 40.092 38.000 0.096 0.000 1.259 388 I HN 0.301 nan 8.210 nan 0.000 0.427 389 L N 8.023 129.210 121.223 -0.061 0.000 2.404 389 L HA 0.616 4.956 4.340 0.001 0.000 0.272 389 L C -1.697 175.173 176.870 0.001 0.000 0.980 389 L CA -0.395 54.398 54.840 -0.077 0.000 0.836 389 L CB 1.727 43.560 42.059 -0.377 0.000 1.238 389 L HN 0.318 nan 8.230 nan 0.000 0.408 390 V N 6.887 126.822 119.914 0.035 0.000 2.293 390 V HA 0.471 4.592 4.120 0.001 0.000 0.275 390 V C -2.033 174.094 176.094 0.055 0.000 1.021 390 V CA -1.294 61.042 62.300 0.059 0.000 0.815 390 V CB 0.999 32.862 31.823 0.067 0.000 1.025 390 V HN 0.713 nan 8.190 nan 0.000 0.448 391 P HA 0.322 nan 4.420 nan 0.000 0.271 391 P C -0.189 177.115 177.300 0.006 0.000 1.216 391 P CA -0.182 62.909 63.100 -0.015 0.000 0.771 391 P CB 0.485 32.258 31.700 0.122 0.000 0.864 392 R N 2.253 122.687 120.500 -0.110 0.000 3.194 392 R HA 0.166 4.507 4.340 0.001 0.000 0.306 392 R C 0.346 176.695 176.300 0.082 0.000 1.347 392 R CA -0.132 55.996 56.100 0.047 0.000 1.540 392 R CB -0.103 30.222 30.300 0.041 0.000 1.352 392 R HN 0.625 nan 8.270 nan 0.000 0.621 393 W N -0.349 121.051 121.300 0.167 0.000 2.363 393 W HA -0.197 4.463 4.660 0.001 0.000 0.296 393 W C 1.834 178.504 176.519 0.251 0.000 1.212 393 W CA 0.455 57.906 57.345 0.176 0.000 1.260 393 W CB -0.069 29.477 29.460 0.144 0.000 1.131 393 W HN 0.538 nan 8.180 nan 0.000 0.530 394 W N 0.677 122.153 121.300 0.294 0.000 2.436 394 W HA -0.114 4.546 4.660 0.001 0.000 0.284 394 W C 2.112 178.710 176.519 0.132 0.000 1.225 394 W CA 1.889 59.344 57.345 0.184 0.000 1.271 394 W CB -0.581 28.952 29.460 0.123 0.000 1.114 394 W HN -0.357 nan 8.180 nan 0.000 0.559 395 S N -0.203 115.521 115.700 0.040 0.000 2.461 395 S HA -0.111 4.360 4.470 0.001 0.000 0.228 395 S C 0.289 174.785 174.600 -0.174 0.000 1.005 395 S CA 0.564 58.606 58.200 -0.262 0.000 0.942 395 S CB -0.483 62.658 63.200 -0.098 0.000 0.776 395 S HN 0.166 nan 8.310 nan 0.000 0.514 396 D N 2.184 122.575 120.400 -0.016 0.000 2.358 396 D HA 0.012 4.653 4.640 0.001 0.000 0.258 396 D C 1.292 177.535 176.300 -0.094 0.000 1.223 396 D CA -0.289 53.696 54.000 -0.025 0.000 0.886 396 D CB 0.655 41.564 40.800 0.181 0.000 1.120 396 D HN 0.316 nan 8.370 nan 0.000 0.482 397 R N 3.297 123.595 120.500 -0.336 0.000 2.249 397 R HA -0.116 4.224 4.340 0.001 0.000 0.230 397 R C 1.082 177.208 176.300 -0.291 0.000 1.121 397 R CA 1.105 56.988 56.100 -0.362 0.000 0.997 397 R CB -0.430 29.587 30.300 -0.470 0.000 0.867 397 R HN 0.389 nan 8.270 nan 0.000 0.465 398 F N -1.011 118.880 119.950 -0.097 0.000 2.765 398 F HA 0.211 4.739 4.527 0.001 0.000 0.302 398 F C 0.676 176.017 175.800 -0.765 0.000 1.111 398 F CA -0.200 57.570 58.000 -0.383 0.000 1.359 398 F CB 0.331 39.046 39.000 -0.476 0.000 1.097 398 F HN -0.058 nan 8.300 nan 0.000 0.577 399 Y N -1.730 118.722 120.300 0.255 0.000 2.844 399 Y HA 0.161 4.711 4.550 0.001 0.000 0.256 399 Y C 0.815 176.828 175.900 0.187 0.000 1.134 399 Y CA -0.709 57.553 58.100 0.271 0.000 1.209 399 Y CB 0.225 38.973 38.460 0.480 0.000 1.418 399 Y HN -0.385 nan 8.280 nan 0.000 0.459 400 K N 1.245 121.823 120.400 0.295 0.000 3.035 400 K HA -0.125 4.196 4.320 0.001 0.000 0.262 400 K C 0.112 176.918 176.600 0.343 0.000 1.024 400 K CA 1.133 57.541 56.287 0.202 0.000 0.748 400 K CB -1.755 30.802 32.500 0.095 0.000 1.247 400 K HN 0.824 nan 8.250 nan 0.000 0.482 401 G N -2.307 106.731 108.800 0.398 0.000 2.369 401 G HA2 0.119 4.079 3.960 0.001 0.000 0.295 401 G HA3 0.119 4.079 3.960 0.001 0.000 0.295 401 G C 0.368 175.330 174.900 0.104 0.000 1.298 401 G CA 0.422 45.679 45.100 0.262 0.000 0.940 401 G HN 0.223 nan 8.290 nan 0.000 0.536 402 T N -2.595 111.856 114.554 -0.172 0.000 2.987 402 T HA 0.623 4.973 4.350 0.001 0.000 0.248 402 T C 0.345 174.901 174.700 -0.240 0.000 0.997 402 T CA 1.468 63.333 62.100 -0.392 0.000 1.013 402 T CB 0.175 68.709 68.868 -0.557 0.000 1.077 402 T HN 1.888 nan 8.240 nan 0.000 0.483 403 F N 0.730 120.644 119.950 -0.059 0.000 2.725 403 F HA 0.709 5.236 4.527 0.001 0.000 0.309 403 F C -0.450 175.367 175.800 0.028 0.000 1.132 403 F CA -1.708 56.264 58.000 -0.047 0.000 0.957 403 F CB 0.502 39.407 39.000 -0.157 0.000 1.286 403 F HN 0.093 nan 8.300 nan 0.000 0.440 404 S N 1.156 117.061 115.700 0.341 0.000 2.600 404 S HA 0.610 5.080 4.470 0.001 0.000 0.265 404 S C -0.705 174.083 174.600 0.313 0.000 1.325 404 S CA -0.283 58.111 58.200 0.324 0.000 1.002 404 S CB 1.380 64.899 63.200 0.532 0.000 0.921 404 S HN 0.911 nan 8.310 nan 0.000 0.554 405 N N -0.344 118.405 118.700 0.083 0.000 2.264 405 N HA 0.277 5.017 4.740 0.001 0.000 0.288 405 N C -2.052 173.159 175.510 -0.499 0.000 1.094 405 N CA -0.629 52.417 53.050 -0.006 0.000 0.817 405 N CB 1.176 39.683 38.487 0.034 0.000 1.604 405 N HN 0.799 nan 8.380 nan 0.000 0.473 406 W N 6.294 127.251 121.300 -0.570 0.000 2.387 406 W HA 0.435 5.096 4.660 0.001 0.000 0.310 406 W C -2.542 173.676 176.519 -0.502 0.000 1.181 406 W CA -1.895 54.988 57.345 -0.770 0.000 1.333 406 W CB 0.412 29.694 29.460 -0.297 0.000 1.286 406 W HN 0.415 nan 8.180 nan 0.000 0.455 407 P HA 0.073 nan 4.420 nan 0.000 0.282 407 P C -0.505 176.861 177.300 0.110 0.000 1.259 407 P CA -0.330 62.739 63.100 -0.050 0.000 0.826 407 P CB 2.339 33.959 31.700 -0.134 0.000 1.064 408 V N 1.628 121.561 119.914 0.031 0.000 2.655 408 V HA 0.382 4.502 4.120 0.001 0.000 0.300 408 V C 1.285 177.423 176.094 0.074 0.000 1.044 408 V CA 1.992 64.319 62.300 0.044 0.000 1.095 408 V CB -0.403 31.413 31.823 -0.011 0.000 0.952 408 V HN 1.036 nan 8.190 nan 0.000 0.485 409 G N 4.240 113.105 108.800 0.109 0.000 2.352 409 G HA2 -0.162 3.798 3.960 0.001 0.000 0.204 409 G HA3 -0.162 3.798 3.960 0.001 0.000 0.204 409 G C -0.049 174.952 174.900 0.168 0.000 1.004 409 G CA -0.028 45.136 45.100 0.107 0.000 0.648 409 G HN 1.246 nan 8.290 nan 0.000 0.491 410 V N 3.551 123.617 119.914 0.254 0.000 2.439 410 V HA 0.585 4.706 4.120 0.001 0.000 0.282 410 V C 0.391 176.790 176.094 0.510 0.000 1.039 410 V CA -0.301 62.188 62.300 0.314 0.000 0.913 410 V CB 1.422 33.377 31.823 0.220 0.000 0.983 410 V HN 0.719 nan 8.190 nan 0.000 0.460 411 N N 4.701 123.642 118.700 0.402 0.000 2.604 411 N HA 0.298 5.038 4.740 0.001 0.000 0.297 411 N C 0.884 176.714 175.510 0.532 0.000 1.266 411 N CA -0.893 52.422 53.050 0.441 0.000 0.961 411 N CB 0.789 39.452 38.487 0.292 0.000 1.166 411 N HN 0.395 nan 8.380 nan 0.000 0.601 412 R N -1.360 119.426 120.500 0.476 0.000 2.120 412 R HA -0.146 4.194 4.340 0.001 0.000 0.234 412 R C 1.726 178.204 176.300 0.298 0.000 1.123 412 R CA 1.014 57.396 56.100 0.471 0.000 0.975 412 R CB -0.524 29.996 30.300 0.365 0.000 0.866 412 R HN 0.666 nan 8.270 nan 0.000 0.446 413 Y N 1.147 121.543 120.300 0.160 0.000 2.145 413 Y HA -0.215 4.335 4.550 0.001 0.000 0.286 413 Y C 2.095 178.026 175.900 0.052 0.000 1.145 413 Y CA 2.097 60.243 58.100 0.077 0.000 1.148 413 Y CB -0.110 38.388 38.460 0.064 0.000 0.981 413 Y HN 0.128 nan 8.280 nan 0.000 0.507 414 E N -1.343 118.985 120.200 0.213 0.000 2.150 414 E HA -0.257 4.093 4.350 0.001 0.000 0.193 414 E C 1.942 178.505 176.600 -0.062 0.000 0.985 414 E CA 1.054 57.505 56.400 0.085 0.000 0.814 414 E CB -0.412 29.396 29.700 0.180 0.000 0.752 414 E HN 0.644 nan 8.360 nan 0.000 0.466 415 Y N 1.831 122.006 120.300 -0.208 0.000 2.242 415 Y HA -0.178 4.373 4.550 0.001 0.000 0.291 415 Y C 1.550 177.210 175.900 -0.400 0.000 1.137 415 Y CA 1.662 59.468 58.100 -0.490 0.000 1.181 415 Y CB -0.066 37.961 38.460 -0.722 0.000 0.989 415 Y HN 0.017 nan 8.280 nan 0.000 0.527 416 D N -0.016 120.182 120.400 -0.336 0.000 2.219 416 D HA -0.168 4.473 4.640 0.001 0.000 0.205 416 D C 1.851 177.881 176.300 -0.451 0.000 0.970 416 D CA 1.142 54.875 54.000 -0.444 0.000 0.851 416 D CB -0.263 40.356 40.800 -0.301 0.000 0.943 416 D HN 0.560 nan 8.370 nan 0.000 0.488 417 Q N -0.184 119.371 119.800 -0.409 0.000 2.364 417 Q HA -0.016 4.324 4.340 0.001 0.000 0.207 417 Q C 2.127 178.009 176.000 -0.195 0.000 0.970 417 Q CA 0.319 55.981 55.803 -0.234 0.000 0.888 417 Q CB 0.148 28.832 28.738 -0.090 0.000 0.951 417 Q HN 0.359 nan 8.270 nan 0.000 0.469 418 L N -0.249 120.725 121.223 -0.414 0.000 2.179 418 L HA -0.095 4.246 4.340 0.001 0.000 0.208 418 L C 2.498 179.076 176.870 -0.487 0.000 1.096 418 L CA 0.751 55.295 54.840 -0.492 0.000 0.779 418 L CB -0.129 41.555 42.059 -0.624 0.000 0.922 418 L HN 0.137 nan 8.230 nan 0.000 0.443 419 R N 0.513 120.728 120.500 -0.476 0.000 2.161 419 R HA 0.076 4.417 4.340 0.001 0.000 0.213 419 R C 0.966 177.171 176.300 -0.159 0.000 1.055 419 R CA 0.469 56.370 56.100 -0.332 0.000 0.996 419 R CB 0.092 30.173 30.300 -0.366 0.000 0.901 419 R HN 0.214 nan 8.270 nan 0.000 0.456 420 A N 3.070 125.793 122.820 -0.160 0.000 2.540 420 A HA 0.181 4.502 4.320 0.001 0.000 0.239 420 A C -2.144 175.490 177.584 0.082 0.000 1.061 420 A CA -1.041 50.962 52.037 -0.057 0.000 0.758 420 A CB -0.041 18.890 19.000 -0.114 0.000 0.991 420 A HN 0.240 nan 8.150 nan 0.000 0.502 421 P HA 0.289 nan 4.420 nan 0.000 0.274 421 P C -0.805 176.472 177.300 -0.039 0.000 1.246 421 P CA -0.217 62.767 63.100 -0.193 0.000 0.795 421 P CB 0.959 32.184 31.700 -0.791 0.000 1.006 422 V N 1.541 121.385 119.914 -0.118 0.000 2.325 422 V HA 0.473 4.593 4.120 0.001 0.000 0.280 422 V C 1.089 177.103 176.094 -0.134 0.000 1.016 422 V CA 0.659 62.929 62.300 -0.048 0.000 0.818 422 V CB 0.138 31.871 31.823 -0.151 0.000 1.019 422 V HN 1.099 nan 8.190 nan 0.000 0.434 423 G N 5.940 114.728 108.800 -0.021 0.000 2.596 423 G HA2 -0.329 3.631 3.960 0.001 0.000 0.304 423 G HA3 -0.329 3.631 3.960 0.001 0.000 0.304 423 G C 0.728 175.619 174.900 -0.015 0.000 1.189 423 G CA 0.795 45.918 45.100 0.039 0.000 0.986 423 G HN 0.624 nan 8.290 nan 0.000 0.548 424 R N -0.332 120.197 120.500 0.048 0.000 2.359 424 R HA 0.386 4.726 4.340 0.001 0.000 0.231 424 R C 0.110 176.492 176.300 0.138 0.000 0.913 424 R CA 0.131 56.345 56.100 0.189 0.000 1.075 424 R CB 0.509 30.842 30.300 0.055 0.000 1.087 424 R HN 0.244 nan 8.270 nan 0.000 0.515 425 V N 1.896 121.689 119.914 -0.201 0.000 2.348 425 V HA 0.213 4.334 4.120 0.001 0.000 0.270 425 V C -0.581 175.175 176.094 -0.564 0.000 1.037 425 V CA -0.558 61.537 62.300 -0.341 0.000 0.872 425 V CB 0.334 31.822 31.823 -0.558 0.000 1.002 425 V HN 0.055 nan 8.190 nan 0.000 0.464 426 Y N 4.182 124.236 120.300 -0.411 0.000 2.453 426 Y HA 0.719 5.270 4.550 0.001 0.000 0.326 426 Y C -0.197 175.304 175.900 -0.665 0.000 1.186 426 Y CA -0.937 56.952 58.100 -0.351 0.000 1.200 426 Y CB 1.578 39.932 38.460 -0.176 0.000 1.247 426 Y HN 0.481 nan 8.280 nan 0.000 0.482 427 F N -0.114 119.855 119.950 0.031 0.000 2.563 427 F HA 0.663 5.191 4.527 0.001 0.000 0.316 427 F C 0.245 176.006 175.800 -0.066 0.000 1.076 427 F CA -0.624 57.360 58.000 -0.027 0.000 0.921 427 F CB 2.459 41.403 39.000 -0.094 0.000 1.209 427 F HN 0.359 nan 8.300 nan 0.000 0.462 428 T N 0.255 114.862 114.554 0.088 0.000 2.754 428 T HA 0.809 5.160 4.350 0.001 0.000 0.296 428 T C -0.779 173.846 174.700 -0.125 0.000 1.205 428 T CA -0.001 62.074 62.100 -0.043 0.000 1.009 428 T CB 1.629 70.476 68.868 -0.034 0.000 1.368 428 T HN 1.401 nan 8.240 nan 0.000 0.509 429 G N 1.160 109.866 108.800 -0.157 0.000 2.357 429 G HA2 0.132 4.092 3.960 0.001 0.000 0.643 429 G HA3 0.132 4.092 3.960 0.001 0.000 0.643 429 G C 0.186 174.971 174.900 -0.192 0.000 1.358 429 G CA 0.690 45.710 45.100 -0.134 0.000 0.986 429 G HN 0.993 nan 8.290 nan 0.000 0.620 430 E N -0.523 119.695 120.200 0.029 0.000 2.160 430 E HA -0.219 4.132 4.350 0.001 0.000 0.195 430 E C 1.668 178.331 176.600 0.105 0.000 0.991 430 E CA 2.513 58.970 56.400 0.096 0.000 0.810 430 E CB -0.650 29.134 29.700 0.140 0.000 0.742 430 E HN 1.070 nan 8.360 nan 0.000 0.466 431 H N -0.693 118.431 119.070 0.089 0.000 2.556 431 H HA 0.201 4.758 4.556 0.001 0.000 0.268 431 H C 0.961 176.227 175.328 -0.102 0.000 0.996 431 H CA 1.026 57.109 56.048 0.057 0.000 1.157 431 H CB -0.138 29.626 29.762 0.003 0.000 1.355 431 H HN 0.318 nan 8.280 nan 0.000 0.597 432 T N -3.201 111.090 114.554 -0.438 0.000 3.084 432 T HA 0.125 4.475 4.350 0.001 0.000 0.270 432 T C 0.705 175.279 174.700 -0.210 0.000 1.008 432 T CA -0.243 61.593 62.100 -0.440 0.000 0.900 432 T CB -0.031 68.597 68.868 -0.402 0.000 1.084 432 T HN 0.231 nan 8.240 nan 0.000 0.538 433 S N 1.483 117.179 115.700 -0.007 0.000 2.510 433 S HA 0.155 4.625 4.470 0.001 0.000 0.279 433 S C 1.358 176.030 174.600 0.120 0.000 1.284 433 S CA -0.284 57.977 58.200 0.102 0.000 1.059 433 S CB 1.102 64.441 63.200 0.232 0.000 0.901 433 S HN 0.529 nan 8.310 nan 0.000 0.491 434 E N 3.597 123.784 120.200 -0.021 0.000 2.058 434 E HA -0.195 4.155 4.350 0.001 0.000 0.194 434 E C 0.878 177.179 176.600 -0.498 0.000 0.997 434 E CA 1.971 58.240 56.400 -0.217 0.000 0.801 434 E CB -0.015 29.481 29.700 -0.341 0.000 0.746 434 E HN 0.871 nan 8.360 nan 0.000 0.450 435 H N -2.457 116.530 119.070 -0.138 0.000 3.058 435 H HA 0.166 4.722 4.556 0.001 0.000 0.266 435 H C -0.274 174.786 175.328 -0.447 0.000 1.135 435 H CA 0.060 55.872 56.048 -0.393 0.000 1.174 435 H CB 0.407 29.693 29.762 -0.794 0.000 1.581 435 H HN 0.233 nan 8.280 nan 0.000 0.553 436 Y N 1.420 121.910 120.300 0.316 0.000 2.634 436 Y HA 0.101 4.652 4.550 0.001 0.000 0.292 436 Y C 0.450 176.559 175.900 0.348 0.000 0.996 436 Y CA -1.143 57.162 58.100 0.341 0.000 1.165 436 Y CB -0.092 38.604 38.460 0.394 0.000 1.194 436 Y HN 0.135 nan 8.280 nan 0.000 0.585 437 N N -0.125 118.821 118.700 0.409 0.000 2.441 437 N HA 0.335 5.075 4.740 0.001 0.000 0.251 437 N C 1.303 176.980 175.510 0.278 0.000 1.242 437 N CA 0.965 54.226 53.050 0.351 0.000 0.898 437 N CB 0.798 39.511 38.487 0.377 0.000 1.100 437 N HN 0.432 nan 8.380 nan 0.000 0.443 438 G N -0.947 107.910 108.800 0.095 0.000 2.217 438 G HA2 -0.269 3.692 3.960 0.001 0.000 0.246 438 G HA3 -0.269 3.692 3.960 0.001 0.000 0.246 438 G C -0.546 173.864 174.900 -0.816 0.000 0.990 438 G CA 0.313 45.228 45.100 -0.309 0.000 0.627 438 G HN 0.626 nan 8.290 nan 0.000 0.522 439 Y N -1.260 118.929 120.300 -0.185 0.000 2.602 439 Y HA 0.600 5.150 4.550 0.001 0.000 0.330 439 Y C 1.564 177.293 175.900 -0.285 0.000 1.114 439 Y CA -0.390 57.492 58.100 -0.363 0.000 1.182 439 Y CB 1.550 39.512 38.460 -0.830 0.000 1.305 439 Y HN -0.099 nan 8.280 nan 0.000 0.502 440 V N 1.042 120.921 119.914 -0.059 0.000 2.427 440 V HA -0.275 3.846 4.120 0.001 0.000 0.248 440 V C 2.228 178.349 176.094 0.045 0.000 1.051 440 V CA 2.352 64.640 62.300 -0.019 0.000 1.048 440 V CB -0.781 31.031 31.823 -0.018 0.000 0.666 440 V HN 0.911 nan 8.190 nan 0.000 0.456 441 H N -0.353 118.805 119.070 0.147 0.000 2.462 441 H HA 0.010 4.566 4.556 0.001 0.000 0.292 441 H C 2.335 177.797 175.328 0.223 0.000 1.049 441 H CA 1.429 57.539 56.048 0.102 0.000 1.334 441 H CB -0.658 29.031 29.762 -0.123 0.000 1.404 441 H HN 0.393 nan 8.280 nan 0.000 0.544 442 G N 1.153 109.970 108.800 0.028 0.000 2.404 442 G HA2 -0.179 3.781 3.960 0.001 0.000 0.215 442 G HA3 -0.179 3.781 3.960 0.001 0.000 0.215 442 G C 2.033 177.049 174.900 0.194 0.000 1.174 442 G CA 1.449 46.701 45.100 0.253 0.000 0.780 442 G HN 0.608 nan 8.290 nan 0.000 0.537 443 A N 0.085 122.985 122.820 0.132 0.000 1.877 443 A HA -0.052 4.268 4.320 0.001 0.000 0.216 443 A C 2.221 179.889 177.584 0.140 0.000 1.186 443 A CA 1.787 53.891 52.037 0.112 0.000 0.620 443 A CB -0.772 18.284 19.000 0.094 0.000 0.822 443 A HN 0.501 nan 8.150 nan 0.000 0.443 444 Y N 0.582 120.919 120.300 0.063 0.000 2.128 444 Y HA -0.170 4.380 4.550 0.001 0.000 0.284 444 Y C 1.916 177.861 175.900 0.076 0.000 1.154 444 Y CA 2.010 60.149 58.100 0.065 0.000 1.149 444 Y CB -0.336 38.170 38.460 0.076 0.000 0.976 444 Y HN 0.198 nan 8.280 nan 0.000 0.505 445 L N -0.000 121.296 121.223 0.122 0.000 2.201 445 L HA -0.156 4.185 4.340 0.001 0.000 0.212 445 L C 2.660 179.529 176.870 -0.001 0.000 1.105 445 L CA 1.338 56.197 54.840 0.032 0.000 0.775 445 L CB -0.774 41.454 42.059 0.281 0.000 0.913 445 L HN 0.401 nan 8.230 nan 0.000 0.440 446 S N -0.348 115.371 115.700 0.031 0.000 2.428 446 S HA -0.072 4.399 4.470 0.001 0.000 0.230 446 S C 2.038 176.598 174.600 -0.067 0.000 1.014 446 S CA 0.777 58.969 58.200 -0.014 0.000 0.957 446 S CB -0.602 62.583 63.200 -0.024 0.000 0.784 446 S HN 0.403 nan 8.310 nan 0.000 0.499 447 G N 2.029 110.773 108.800 -0.094 0.000 2.404 447 G HA2 -0.017 3.944 3.960 0.001 0.000 0.215 447 G HA3 -0.017 3.944 3.960 0.001 0.000 0.215 447 G C 1.411 176.216 174.900 -0.158 0.000 1.174 447 G CA 0.880 45.908 45.100 -0.119 0.000 0.780 447 G HN 0.553 nan 8.290 nan 0.000 0.537 448 I N 0.943 121.386 120.570 -0.213 0.000 2.226 448 I HA -0.121 4.049 4.170 0.001 0.000 0.245 448 I C 2.281 178.324 176.117 -0.123 0.000 1.100 448 I CA 1.128 62.311 61.300 -0.194 0.000 1.374 448 I CB -0.155 37.704 38.000 -0.235 0.000 1.057 448 I HN 0.049 nan 8.210 nan 0.000 0.413 449 D N 0.519 120.867 120.400 -0.087 0.000 2.097 449 D HA -0.130 4.511 4.640 0.001 0.000 0.195 449 D C 2.405 178.667 176.300 -0.064 0.000 0.989 449 D CA 1.341 55.308 54.000 -0.054 0.000 0.827 449 D CB -0.214 40.570 40.800 -0.026 0.000 0.966 449 D HN 0.160 nan 8.370 nan 0.000 0.456 450 S N 0.607 116.266 115.700 -0.068 0.000 2.370 450 S HA -0.156 4.314 4.470 0.001 0.000 0.226 450 S C 2.117 176.649 174.600 -0.113 0.000 1.033 450 S CA 1.187 59.354 58.200 -0.054 0.000 1.011 450 S CB -0.257 62.917 63.200 -0.043 0.000 0.852 450 S HN 0.372 nan 8.310 nan 0.000 0.457 451 A N 1.581 124.314 122.820 -0.145 0.000 1.902 451 A HA -0.165 4.156 4.320 0.001 0.000 0.217 451 A C 1.995 179.459 177.584 -0.201 0.000 1.181 451 A CA 1.514 53.431 52.037 -0.199 0.000 0.623 451 A CB -0.564 18.322 19.000 -0.190 0.000 0.818 451 A HN 0.562 nan 8.150 nan 0.000 0.443 452 E N -0.529 119.584 120.200 -0.145 0.000 2.153 452 E HA -0.147 4.203 4.350 0.001 0.000 0.194 452 E C 1.774 178.305 176.600 -0.116 0.000 0.988 452 E CA 0.897 57.225 56.400 -0.120 0.000 0.811 452 E CB -0.181 29.470 29.700 -0.081 0.000 0.746 452 E HN 0.511 nan 8.360 nan 0.000 0.466 453 I N 0.878 121.389 120.570 -0.097 0.000 2.252 453 I HA -0.190 3.980 4.170 0.001 0.000 0.245 453 I C 2.363 178.391 176.117 -0.149 0.000 1.102 453 I CA 0.780 62.049 61.300 -0.053 0.000 1.385 453 I CB -0.837 37.186 38.000 0.040 0.000 1.064 453 I HN 0.190 nan 8.210 nan 0.000 0.414 454 L N 0.988 121.992 121.223 -0.366 0.000 2.056 454 L HA -0.099 4.241 4.340 0.001 0.000 0.207 454 L C 2.336 178.906 176.870 -0.500 0.000 1.078 454 L CA 1.685 56.077 54.840 -0.748 0.000 0.749 454 L CB -0.698 40.777 42.059 -0.973 0.000 0.901 454 L HN 0.089 nan 8.230 nan 0.000 0.433 455 I N 0.084 120.450 120.570 -0.340 0.000 2.163 455 I HA -0.328 3.843 4.170 0.001 0.000 0.243 455 I C 2.094 178.104 176.117 -0.178 0.000 1.085 455 I CA 1.332 62.483 61.300 -0.247 0.000 1.347 455 I CB -0.522 37.370 38.000 -0.179 0.000 1.044 455 I HN 0.377 nan 8.210 nan 0.000 0.408 456 N N 0.086 118.706 118.700 -0.133 0.000 2.120 456 N HA -0.201 4.539 4.740 0.001 0.000 0.188 456 N C 1.889 177.363 175.510 -0.059 0.000 1.024 456 N CA 1.426 54.431 53.050 -0.074 0.000 0.852 456 N CB -0.842 37.620 38.487 -0.041 0.000 1.003 456 N HN 0.436 nan 8.380 nan 0.000 0.424 457 c N 0.756 119.310 118.600 -0.076 0.000 2.462 457 c HA 0.143 4.713 4.570 0.001 0.000 0.278 457 c C 2.776 176.842 174.090 -0.040 0.000 1.253 457 c CA 1.180 57.498 56.329 -0.018 0.000 1.713 457 c CB -1.165 41.373 42.510 0.047 0.000 2.049 457 c HN 0.471 nan 8.230 nan 0.000 0.477 458 A N -0.740 121.967 122.820 -0.188 0.000 1.897 458 A HA -0.150 4.170 4.320 0.001 0.000 0.215 458 A C 2.130 179.686 177.584 -0.047 0.000 1.181 458 A CA 1.648 53.608 52.037 -0.128 0.000 0.620 458 A CB -0.599 18.156 19.000 -0.408 0.000 0.821 458 A HN 0.824 nan 8.150 nan 0.000 0.443 459 Q N -0.821 118.929 119.800 -0.083 0.000 2.165 459 Q HA 0.025 4.365 4.340 0.001 0.000 0.197 459 Q C 1.457 177.443 176.000 -0.025 0.000 0.952 459 Q CA 1.064 56.839 55.803 -0.048 0.000 0.848 459 Q CB 0.038 28.737 28.738 -0.065 0.000 0.931 459 Q HN 0.592 nan 8.270 nan 0.000 0.470 460 K N 0.114 120.498 120.400 -0.027 0.000 2.367 460 K HA 0.077 4.398 4.320 0.001 0.000 0.194 460 K C -0.100 176.503 176.600 0.004 0.000 1.027 460 K CA -0.011 56.269 56.287 -0.011 0.000 1.075 460 K CB 0.685 33.176 32.500 -0.015 0.000 0.845 460 K HN -0.101 nan 8.250 nan 0.000 0.529 461 K N 0.118 120.526 120.400 0.012 0.000 3.160 461 K HA -0.190 4.131 4.320 0.001 0.000 0.280 461 K C -0.390 176.231 176.600 0.034 0.000 1.154 461 K CA 1.160 57.467 56.287 0.033 0.000 0.822 461 K CB -2.158 30.362 32.500 0.033 0.000 1.239 461 K HN 0.335 nan 8.250 nan 0.000 0.489 462 M N 0.604 120.219 119.600 0.025 0.000 2.131 462 M HA 0.134 4.615 4.480 0.001 0.000 0.345 462 M C -0.355 175.971 176.300 0.042 0.000 1.060 462 M CA -0.412 54.907 55.300 0.031 0.000 1.011 462 M CB 0.851 33.463 32.600 0.020 0.000 1.328 462 M HN 0.014 nan 8.290 nan 0.000 0.396 463 c N 2.825 121.464 118.600 0.066 0.000 2.252 463 c HA 0.203 4.774 4.570 0.001 0.000 0.342 463 c C 0.942 175.084 174.090 0.086 0.000 1.110 463 c CA -1.009 55.374 56.329 0.089 0.000 1.581 463 c CB -1.259 41.324 42.510 0.120 0.000 2.087 463 c HN 0.684 nan 8.230 nan 0.000 0.500 464 K N 1.708 122.149 120.400 0.068 0.000 2.491 464 K HA -0.103 4.217 4.320 0.001 0.000 0.279 464 K C 0.672 177.300 176.600 0.045 0.000 1.026 464 K CA 0.273 56.599 56.287 0.066 0.000 1.070 464 K CB 0.198 32.727 32.500 0.048 0.000 0.887 464 K HN 0.724 nan 8.250 nan 0.000 0.481 465 Y N 4.796 125.046 120.300 -0.083 0.000 2.153 465 Y HA -0.095 4.455 4.550 0.001 0.000 0.289 465 Y C 0.925 176.617 175.900 -0.347 0.000 1.119 465 Y CA 1.315 59.276 58.100 -0.232 0.000 1.116 465 Y CB 0.207 38.483 38.460 -0.306 0.000 1.004 465 Y HN 0.668 nan 8.280 nan 0.000 0.501 466 H N 0.000 119.067 119.070 -0.005 0.000 2.539 466 H HA 0.000 4.556 4.556 0.001 0.000 0.296 466 H CA 0.000 55.982 56.048 -0.110 0.000 1.023 466 H CB 0.000 29.765 29.762 0.005 0.000 1.292 466 H HN 0.000 nan 8.280 nan 0.000 0.496