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 3npw_1_B DATA FIRST_RESID 4 DATA SEQUENCE DLKASSLRAL KLMHLAXXXX XDTDEKVIAL CHQAKTPVGT TDAIFIYPRF DATA SEQUENCE IPIARKTLKE QGTPEIRIWT STNFPHGNDD IDIALAETRA AIAYGADGVA DATA SEQUENCE VVFPYRALMA GNEQVGFDLV KACKEACAAA NVLLSVIIET GELKDEALIR DATA SEQUENCE KASEISIKAG ADHIVTSTGK VAVGATPESA RIMMEVIRDM GVEKTVGFIP DATA SEQUENCE AGGVRTAEEA QKYLAIADEL FGADWADARH YAFGASSLLA SLLKAL 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.299 176.300 -0.002 0.000 2.045 4 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 4 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 5 L N 0.937 122.157 121.223 -0.005 0.000 2.217 5 L HA 0.303 4.650 4.340 0.013 0.000 0.211 5 L C 2.818 179.680 176.870 -0.012 0.000 1.107 5 L CA 3.490 58.324 54.840 -0.009 0.000 0.783 5 L CB -0.537 41.516 42.059 -0.010 0.000 0.919 5 L HN 0.649 nan 8.230 nan 0.000 0.442 6 K N -0.833 119.562 120.400 -0.009 0.000 2.137 6 K HA 0.258 4.586 4.320 0.013 0.000 0.202 6 K C 2.133 178.729 176.600 -0.007 0.000 1.052 6 K CA 1.015 57.296 56.287 -0.010 0.000 0.961 6 K CB -1.250 31.246 32.500 -0.007 0.000 0.741 6 K HN 0.501 nan 8.250 nan 0.000 0.452 7 A N 1.809 124.627 122.820 -0.002 0.000 1.877 7 A HA -0.140 4.187 4.320 0.013 0.000 0.216 7 A C 2.646 180.231 177.584 0.002 0.000 1.186 7 A CA 2.706 54.744 52.037 0.002 0.000 0.620 7 A CB -0.764 18.240 19.000 0.006 0.000 0.822 7 A HN 0.815 nan 8.150 nan 0.000 0.443 8 S N -1.032 114.667 115.700 -0.000 0.000 2.387 8 S HA -0.073 4.404 4.470 0.013 0.000 0.226 8 S C 2.019 176.608 174.600 -0.019 0.000 1.026 8 S CA 1.537 59.739 58.200 0.002 0.000 0.972 8 S CB -0.548 62.657 63.200 0.008 0.000 0.814 8 S HN 0.379 nan 8.310 nan 0.000 0.477 9 S N 1.389 117.069 115.700 -0.033 0.000 2.402 9 S HA 0.141 4.619 4.470 0.013 0.000 0.229 9 S C 1.635 176.204 174.600 -0.050 0.000 1.021 9 S CA 0.979 59.143 58.200 -0.060 0.000 0.974 9 S CB -0.451 62.719 63.200 -0.049 0.000 0.800 9 S HN 0.445 nan 8.310 nan 0.000 0.484 10 L N 1.719 122.928 121.223 -0.024 0.000 2.179 10 L HA 0.182 4.530 4.340 0.013 0.000 0.208 10 L C 2.220 179.092 176.870 0.003 0.000 1.096 10 L CA 1.384 56.218 54.840 -0.010 0.000 0.779 10 L CB -0.413 41.645 42.059 -0.002 0.000 0.922 10 L HN 0.114 nan 8.230 nan 0.000 0.443 11 R N -0.600 119.906 120.500 0.010 0.000 2.066 11 R HA -0.124 4.224 4.340 0.013 0.000 0.232 11 R C 2.154 178.492 176.300 0.062 0.000 1.131 11 R CA 1.358 57.478 56.100 0.034 0.000 0.955 11 R CB -0.326 29.995 30.300 0.035 0.000 0.851 11 R HN 0.433 nan 8.270 nan 0.000 0.432 12 A N 1.475 124.312 122.820 0.028 0.000 1.877 12 A HA -0.174 4.154 4.320 0.013 0.000 0.216 12 A C 2.188 179.761 177.584 -0.017 0.000 1.186 12 A CA 1.386 53.414 52.037 -0.014 0.000 0.620 12 A CB -0.721 18.053 19.000 -0.377 0.000 0.822 12 A HN 0.479 nan 8.150 nan 0.000 0.443 13 L N -0.496 120.700 121.223 -0.046 0.000 2.042 13 L HA -0.204 4.143 4.340 0.013 0.000 0.210 13 L C 2.185 179.072 176.870 0.029 0.000 1.076 13 L CA 2.050 56.875 54.840 -0.025 0.000 0.749 13 L CB -0.253 41.790 42.059 -0.026 0.000 0.893 13 L HN 0.323 nan 8.230 nan 0.000 0.432 14 K N -0.423 120.004 120.400 0.045 0.000 2.432 14 K HA -0.018 4.310 4.320 0.013 0.000 0.196 14 K C 1.714 178.368 176.600 0.089 0.000 1.038 14 K CA 0.651 56.974 56.287 0.060 0.000 0.986 14 K CB 0.079 32.608 32.500 0.049 0.000 0.782 14 K HN 0.420 nan 8.250 nan 0.000 0.485 15 L N 0.359 121.659 121.223 0.128 0.000 2.585 15 L HA 0.166 4.513 4.340 0.013 0.000 0.226 15 L C 0.794 177.739 176.870 0.125 0.000 1.113 15 L CA -0.236 54.697 54.840 0.153 0.000 0.876 15 L CB 0.014 42.229 42.059 0.259 0.000 1.072 15 L HN 0.167 nan 8.230 nan 0.000 0.468 16 M N 0.190 119.874 119.600 0.141 0.000 2.248 16 M HA 0.004 4.491 4.480 0.013 0.000 0.345 16 M C -0.133 176.261 176.300 0.157 0.000 1.243 16 M CA 0.583 55.947 55.300 0.106 0.000 1.090 16 M CB 0.208 32.849 32.600 0.068 0.000 1.683 16 M HN 0.125 nan 8.290 nan 0.000 0.450 17 H N 3.646 122.662 119.070 -0.089 0.000 2.787 17 H HA 0.249 4.812 4.556 0.012 0.000 0.275 17 H C -0.744 174.568 175.328 -0.026 0.000 1.183 17 H CA -0.912 55.080 56.048 -0.093 0.000 1.290 17 H CB 0.594 30.202 29.762 -0.257 0.000 1.438 17 H HN 0.411 nan 8.280 nan 0.000 0.487 18 L N 3.480 124.777 121.223 0.123 0.000 2.360 18 L HA 0.386 4.733 4.340 0.013 0.000 0.276 18 L C -0.109 176.816 176.870 0.091 0.000 1.121 18 L CA 0.100 54.984 54.840 0.074 0.000 0.845 18 L CB 0.209 42.296 42.059 0.046 0.000 1.143 18 L HN 0.627 nan 8.230 nan 0.000 0.452 26 T N -1.360 112.978 114.554 -0.361 0.000 2.821 26 T HA 0.383 4.740 4.350 0.013 0.000 0.306 26 T C 0.109 174.496 174.700 -0.522 0.000 1.313 26 T CA -0.695 61.255 62.100 -0.249 0.000 1.012 26 T CB 1.547 70.360 68.868 -0.091 0.000 1.298 26 T HN 0.038 nan 8.240 nan 0.000 0.502 27 D N 0.556 120.834 120.400 -0.203 0.000 2.133 27 D HA -0.069 4.578 4.640 0.013 0.000 0.195 27 D C 1.737 177.929 176.300 -0.179 0.000 0.997 27 D CA 1.624 55.537 54.000 -0.146 0.000 0.840 27 D CB -0.042 40.769 40.800 0.019 0.000 0.947 27 D HN 0.709 nan 8.370 nan 0.000 0.452 28 E N 0.654 120.774 120.200 -0.132 0.000 2.031 28 E HA -0.119 4.238 4.350 0.013 0.000 0.193 28 E C 2.012 178.533 176.600 -0.132 0.000 0.994 28 E CA 0.999 57.339 56.400 -0.100 0.000 0.800 28 E CB -0.110 29.556 29.700 -0.056 0.000 0.752 28 E HN 0.269 nan 8.360 nan 0.000 0.447 29 K N 0.227 120.526 120.400 -0.168 0.000 2.063 29 K HA -0.126 4.202 4.320 0.013 0.000 0.208 29 K C 2.141 178.610 176.600 -0.218 0.000 1.048 29 K CA 1.425 57.609 56.287 -0.172 0.000 0.928 29 K CB -0.355 32.042 32.500 -0.171 0.000 0.713 29 K HN -0.012 nan 8.250 nan 0.000 0.442 30 V N 1.722 121.440 119.914 -0.328 0.000 2.407 30 V HA -0.231 3.897 4.120 0.013 0.000 0.248 30 V C 2.160 178.114 176.094 -0.232 0.000 1.055 30 V CA 1.575 63.693 62.300 -0.302 0.000 1.049 30 V CB -0.385 31.200 31.823 -0.396 0.000 0.662 30 V HN 0.279 nan 8.190 nan 0.000 0.455 31 I N 0.279 120.710 120.570 -0.231 0.000 2.315 31 I HA -0.213 3.964 4.170 0.013 0.000 0.248 31 I C 2.581 178.441 176.117 -0.428 0.000 1.117 31 I CA 1.420 62.543 61.300 -0.295 0.000 1.404 31 I CB -0.451 37.434 38.000 -0.192 0.000 1.071 31 I HN 0.287 nan 8.210 nan 0.000 0.419 32 A N 0.412 123.103 122.820 -0.214 0.000 1.969 32 A HA -0.177 4.151 4.320 0.013 0.000 0.218 32 A C 2.217 179.746 177.584 -0.091 0.000 1.169 32 A CA 1.152 53.131 52.037 -0.096 0.000 0.635 32 A CB -0.659 18.326 19.000 -0.025 0.000 0.810 32 A HN 0.378 nan 8.150 nan 0.000 0.445 33 L N -0.120 121.030 121.223 -0.121 0.000 2.042 33 L HA -0.195 4.152 4.340 0.013 0.000 0.210 33 L C 2.445 179.265 176.870 -0.083 0.000 1.076 33 L CA 2.253 57.041 54.840 -0.087 0.000 0.749 33 L CB -0.829 41.172 42.059 -0.097 0.000 0.893 33 L HN 0.457 nan 8.230 nan 0.000 0.432 34 C N -0.555 118.651 119.300 -0.156 0.000 2.413 34 C HA -0.182 4.285 4.460 0.013 0.000 0.276 34 C C 2.642 177.598 174.990 -0.057 0.000 1.248 34 C CA 0.809 59.742 59.018 -0.141 0.000 1.742 34 C CB -1.467 26.136 27.740 -0.229 0.000 2.017 34 C HN 0.635 nan 8.230 nan 0.000 0.481 35 H N 0.016 119.076 119.070 -0.017 0.000 2.357 35 H HA -0.118 4.446 4.556 0.013 0.000 0.301 35 H C 2.268 177.591 175.328 -0.010 0.000 1.082 35 H CA 1.378 57.419 56.048 -0.012 0.000 1.342 35 H CB -0.827 28.926 29.762 -0.015 0.000 1.389 35 H HN 0.599 nan 8.280 nan 0.000 0.511 36 Q N 0.200 120.060 119.800 0.100 0.000 2.181 36 Q HA -0.082 4.265 4.340 0.013 0.000 0.205 36 Q C 2.201 178.223 176.000 0.036 0.000 0.980 36 Q CA 1.027 56.860 55.803 0.051 0.000 0.862 36 Q CB 0.004 28.756 28.738 0.024 0.000 0.905 36 Q HN 0.432 nan 8.270 nan 0.000 0.429 37 A N 0.712 123.552 122.820 0.033 0.000 2.121 37 A HA -0.098 4.229 4.320 0.013 0.000 0.218 37 A C 1.087 178.693 177.584 0.036 0.000 1.154 37 A CA 0.651 52.707 52.037 0.031 0.000 0.679 37 A CB -0.032 18.983 19.000 0.025 0.000 0.795 37 A HN 0.070 nan 8.150 nan 0.000 0.458 38 K N 1.659 122.085 120.400 0.044 0.000 2.347 38 K HA 0.282 4.610 4.320 0.013 0.000 0.262 38 K C -0.232 176.385 176.600 0.028 0.000 1.052 38 K CA 0.004 56.314 56.287 0.038 0.000 0.946 38 K CB 0.428 32.956 32.500 0.046 0.000 1.220 38 K HN 0.390 nan 8.250 nan 0.000 0.450 39 T N 0.449 115.015 114.554 0.020 0.000 2.897 39 T HA 0.377 4.735 4.350 0.013 0.000 0.278 39 T C -1.704 173.001 174.700 0.008 0.000 0.981 39 T CA -1.679 60.428 62.100 0.012 0.000 0.973 39 T CB 1.161 70.034 68.868 0.008 0.000 1.092 39 T HN 0.270 nan 8.240 nan 0.000 0.543 40 P HA 0.043 nan 4.420 nan 0.000 0.225 40 P C 1.243 178.544 177.300 0.002 0.000 1.148 40 P CA 0.499 63.599 63.100 0.001 0.000 0.779 40 P CB -0.157 31.543 31.700 -0.002 0.000 0.780 41 V N -5.894 114.022 119.914 0.003 0.000 3.605 41 V HA 0.674 4.802 4.120 0.013 0.000 0.284 41 V C 0.639 176.738 176.094 0.007 0.000 1.386 41 V CA 0.506 62.808 62.300 0.003 0.000 1.053 41 V CB 0.043 31.866 31.823 -0.000 0.000 0.857 41 V HN 0.184 nan 8.190 nan 0.000 0.436 42 G N -0.840 107.966 108.800 0.010 0.000 2.359 42 G HA2 0.348 4.316 3.960 0.013 0.000 0.293 42 G HA3 0.348 4.316 3.960 0.013 0.000 0.293 42 G C -1.046 173.866 174.900 0.020 0.000 1.300 42 G CA -0.035 45.074 45.100 0.015 0.000 0.888 42 G HN 0.129 nan 8.290 nan 0.000 0.541 43 T N 1.039 115.609 114.554 0.025 0.000 2.829 43 T HA 0.638 4.996 4.350 0.013 0.000 0.282 43 T C 1.054 175.777 174.700 0.039 0.000 0.990 43 T CA 0.508 62.627 62.100 0.032 0.000 1.028 43 T CB 0.840 69.728 68.868 0.033 0.000 0.951 43 T HN 1.233 nan 8.240 nan 0.000 0.460 44 T N 1.076 115.656 114.554 0.042 0.000 2.855 44 T HA 0.053 4.411 4.350 0.013 0.000 0.314 44 T C 1.144 175.889 174.700 0.075 0.000 1.077 44 T CA -0.287 61.848 62.100 0.058 0.000 1.095 44 T CB 0.501 69.404 68.868 0.058 0.000 0.987 44 T HN 0.596 nan 8.240 nan 0.000 0.546 45 D N 1.088 121.550 120.400 0.103 0.000 2.144 45 D HA 0.125 4.773 4.640 0.013 0.000 0.199 45 D C 0.637 177.007 176.300 0.117 0.000 0.984 45 D CA 1.473 55.544 54.000 0.119 0.000 0.834 45 D CB -0.078 40.818 40.800 0.159 0.000 0.955 45 D HN 0.972 nan 8.370 nan 0.000 0.465 46 A N -1.127 121.764 122.820 0.118 0.000 2.588 46 A HA 0.619 4.946 4.320 0.013 0.000 0.290 46 A C -1.065 176.559 177.584 0.067 0.000 1.136 46 A CA -0.748 51.331 52.037 0.070 0.000 0.681 46 A CB 0.691 19.658 19.000 -0.055 0.000 1.282 46 A HN 0.247 nan 8.150 nan 0.000 0.421 47 I N -2.822 117.782 120.570 0.057 0.000 2.910 47 I HA 0.895 5.072 4.170 0.013 0.000 0.310 47 I C -1.001 175.190 176.117 0.122 0.000 1.043 47 I CA -0.927 60.413 61.300 0.067 0.000 1.053 47 I CB 2.107 40.114 38.000 0.012 0.000 1.242 47 I HN 0.642 nan 8.210 nan 0.000 0.452 48 F N 5.654 125.576 119.950 -0.046 0.000 2.539 48 F HA 0.766 5.300 4.527 0.012 0.000 0.328 48 F C -0.928 174.791 175.800 -0.134 0.000 1.148 48 F CA -0.586 57.377 58.000 -0.061 0.000 0.940 48 F CB 1.205 40.170 39.000 -0.059 0.000 1.194 48 F HN 0.573 nan 8.300 nan 0.000 0.438 49 I N 1.436 121.586 120.570 -0.700 0.000 3.191 49 I HA 0.525 4.703 4.170 0.013 0.000 0.313 49 I C -1.509 174.237 176.117 -0.618 0.000 1.193 49 I CA -1.291 59.676 61.300 -0.554 0.000 0.968 49 I CB 1.679 39.559 38.000 -0.200 0.000 1.262 49 I HN 0.353 nan 8.210 nan 0.000 0.456 50 Y N 2.403 122.579 120.300 -0.206 0.000 2.578 50 Y HA 0.176 4.736 4.550 0.015 0.000 0.339 50 Y C -1.620 174.083 175.900 -0.328 0.000 1.231 50 Y CA -1.106 56.859 58.100 -0.225 0.000 1.461 50 Y CB -0.222 38.197 38.460 -0.067 0.000 1.323 50 Y HN 0.435 nan 8.280 nan 0.000 0.590 51 P HA -0.245 nan 4.420 nan 0.000 0.216 51 P C 1.250 177.960 177.300 -0.984 0.000 1.154 51 P CA 2.321 65.180 63.100 -0.403 0.000 0.865 51 P CB 0.075 31.687 31.700 -0.146 0.000 0.789 52 R N -1.378 118.550 120.500 -0.953 0.000 2.237 52 R HA -0.038 4.310 4.340 0.013 0.000 0.219 52 R C 1.137 176.899 176.300 -0.897 0.000 1.080 52 R CA 1.285 56.678 56.100 -1.178 0.000 0.995 52 R CB -1.153 28.654 30.300 -0.821 0.000 0.875 52 R HN 0.157 nan 8.270 nan 0.000 0.462 53 F N 0.846 120.592 119.950 -0.340 0.000 2.765 53 F HA 0.308 4.838 4.527 0.004 0.000 0.302 53 F C 1.765 177.438 175.800 -0.211 0.000 1.111 53 F CA -0.756 57.118 58.000 -0.210 0.000 1.359 53 F CB -0.079 38.841 39.000 -0.134 0.000 1.097 53 F HN -0.126 nan 8.300 nan 0.000 0.577 54 I N 1.069 121.533 120.570 -0.176 0.000 2.163 54 I HA -0.235 3.942 4.170 0.013 0.000 0.243 54 I C -0.372 175.714 176.117 -0.051 0.000 1.085 54 I CA 1.532 62.758 61.300 -0.125 0.000 1.347 54 I CB -1.529 36.377 38.000 -0.155 0.000 1.044 54 I HN 0.019 nan 8.210 nan 0.000 0.408 55 P HA -0.156 nan 4.420 nan 0.000 0.217 55 P C 1.822 179.130 177.300 0.013 0.000 1.150 55 P CA 1.220 64.330 63.100 0.017 0.000 0.832 55 P CB 0.048 31.780 31.700 0.054 0.000 0.787 56 I N -0.257 120.328 120.570 0.026 0.000 2.315 56 I HA -0.155 4.023 4.170 0.013 0.000 0.248 56 I C 2.048 178.163 176.117 -0.004 0.000 1.117 56 I CA 1.139 62.455 61.300 0.027 0.000 1.404 56 I CB -1.016 37.021 38.000 0.061 0.000 1.071 56 I HN -0.170 nan 8.210 nan 0.000 0.419 57 A N 0.080 122.894 122.820 -0.010 0.000 1.898 57 A HA -0.210 4.118 4.320 0.013 0.000 0.216 57 A C 2.438 180.001 177.584 -0.035 0.000 1.181 57 A CA 1.704 53.716 52.037 -0.041 0.000 0.620 57 A CB -0.610 18.363 19.000 -0.044 0.000 0.819 57 A HN 0.396 nan 8.150 nan 0.000 0.442 58 R N 0.432 120.917 120.500 -0.025 0.000 2.081 58 R HA -0.130 4.218 4.340 0.013 0.000 0.235 58 R C 2.144 178.437 176.300 -0.011 0.000 1.131 58 R CA 2.186 58.275 56.100 -0.020 0.000 0.960 58 R CB -0.396 29.893 30.300 -0.018 0.000 0.856 58 R HN 0.557 nan 8.270 nan 0.000 0.436 59 K N -0.943 119.454 120.400 -0.006 0.000 2.057 59 K HA -0.095 4.233 4.320 0.013 0.000 0.206 59 K C 1.538 178.139 176.600 0.002 0.000 1.050 59 K CA 1.888 58.176 56.287 0.001 0.000 0.935 59 K CB -0.093 32.410 32.500 0.006 0.000 0.715 59 K HN 0.237 nan 8.250 nan 0.000 0.439 60 T N 2.088 116.634 114.554 -0.013 0.000 2.746 60 T HA -0.122 4.236 4.350 0.013 0.000 0.267 60 T C 1.872 176.572 174.700 -0.000 0.000 1.039 60 T CA 1.381 63.469 62.100 -0.020 0.000 1.142 60 T CB -0.198 68.609 68.868 -0.102 0.000 0.866 60 T HN 0.151 nan 8.240 nan 0.000 0.444 61 L N 0.669 121.884 121.223 -0.013 0.000 2.046 61 L HA -0.125 4.222 4.340 0.013 0.000 0.208 61 L C 2.754 179.635 176.870 0.018 0.000 1.077 61 L CA 1.445 56.288 54.840 0.004 0.000 0.747 61 L CB -0.520 41.535 42.059 -0.006 0.000 0.896 61 L HN 0.218 nan 8.230 nan 0.000 0.432 62 K N 0.618 121.025 120.400 0.012 0.000 1.991 62 K HA -0.232 4.096 4.320 0.013 0.000 0.212 62 K C 1.930 178.543 176.600 0.022 0.000 1.049 62 K CA 1.923 58.219 56.287 0.014 0.000 0.932 62 K CB -0.084 32.421 32.500 0.009 0.000 0.717 62 K HN 0.323 nan 8.250 nan 0.000 0.441 63 E N 0.217 120.434 120.200 0.028 0.000 2.265 63 E HA -0.224 4.133 4.350 0.013 0.000 0.196 63 E C 1.839 178.467 176.600 0.048 0.000 0.996 63 E CA 1.248 57.669 56.400 0.036 0.000 0.832 63 E CB 0.020 29.745 29.700 0.042 0.000 0.756 63 E HN 0.561 nan 8.360 nan 0.000 0.491 64 Q N -0.322 119.517 119.800 0.065 0.000 2.403 64 Q HA 0.097 4.445 4.340 0.013 0.000 0.203 64 Q C 1.013 177.037 176.000 0.040 0.000 0.932 64 Q CA 0.616 56.459 55.803 0.067 0.000 0.945 64 Q CB 0.520 29.335 28.738 0.128 0.000 1.045 64 Q HN 0.152 nan 8.270 nan 0.000 0.511 65 G N 1.463 110.282 108.800 0.031 0.000 2.137 65 G HA2 -0.282 3.685 3.960 0.013 0.000 0.237 65 G HA3 -0.282 3.685 3.960 0.013 0.000 0.237 65 G C 0.325 175.239 174.900 0.023 0.000 1.002 65 G CA 0.548 45.661 45.100 0.022 0.000 0.702 65 G HN 0.609 nan 8.290 nan 0.000 0.515 66 T N -2.139 112.431 114.554 0.027 0.000 3.438 66 T HA 0.619 4.976 4.350 0.013 0.000 0.244 66 T C -0.958 173.753 174.700 0.019 0.000 1.269 66 T CA -0.570 61.545 62.100 0.025 0.000 1.371 66 T CB 1.662 70.549 68.868 0.031 0.000 1.002 66 T HN 0.099 nan 8.240 nan 0.000 0.637 67 P HA -0.077 nan 4.420 nan 0.000 0.234 67 P C 1.245 178.550 177.300 0.009 0.000 1.167 67 P CA 0.779 63.884 63.100 0.009 0.000 0.763 67 P CB 0.260 31.964 31.700 0.006 0.000 0.835 68 E N 0.313 120.522 120.200 0.015 0.000 2.385 68 E HA -0.010 4.348 4.350 0.013 0.000 0.194 68 E C 0.752 177.368 176.600 0.028 0.000 1.013 68 E CA -0.065 56.346 56.400 0.020 0.000 0.866 68 E CB -0.576 29.138 29.700 0.023 0.000 0.832 68 E HN 0.286 nan 8.360 nan 0.000 0.500 69 I N 2.971 123.557 120.570 0.027 0.000 2.587 69 I HA 0.042 4.220 4.170 0.013 0.000 0.284 69 I C 0.799 176.932 176.117 0.026 0.000 1.134 69 I CA -0.010 61.310 61.300 0.034 0.000 1.410 69 I CB 0.336 38.354 38.000 0.030 0.000 1.392 69 I HN -0.133 nan 8.210 nan 0.000 0.545 70 R N 6.115 126.642 120.500 0.045 0.000 2.546 70 R HA 0.680 5.027 4.340 0.013 0.000 0.266 70 R C -0.671 175.640 176.300 0.019 0.000 1.086 70 R CA -0.540 55.577 56.100 0.028 0.000 1.160 70 R CB 0.932 31.276 30.300 0.073 0.000 1.138 70 R HN 0.510 nan 8.270 nan 0.000 0.567 71 I N 0.712 121.242 120.570 -0.067 0.000 2.439 71 I HA 0.266 4.443 4.170 0.013 0.000 0.285 71 I C -1.083 174.904 176.117 -0.216 0.000 1.021 71 I CA -0.449 60.801 61.300 -0.083 0.000 1.091 71 I CB 1.267 39.205 38.000 -0.104 0.000 1.242 71 I HN 0.347 nan 8.210 nan 0.000 0.439 72 W N 4.659 125.840 121.300 -0.197 0.000 2.512 72 W HA 0.672 5.339 4.660 0.011 0.000 0.335 72 W C 0.577 176.942 176.519 -0.257 0.000 1.088 72 W CA -0.157 57.090 57.345 -0.163 0.000 1.236 72 W CB 1.904 31.278 29.460 -0.143 0.000 1.307 72 W HN 0.299 nan 8.180 nan 0.000 0.567 73 T N 0.696 115.199 114.554 -0.086 0.000 2.716 73 T HA 0.693 5.051 4.350 0.013 0.000 0.286 73 T C -0.753 173.851 174.700 -0.159 0.000 1.052 73 T CA -0.645 61.247 62.100 -0.346 0.000 1.024 73 T CB 0.920 69.623 68.868 -0.274 0.000 1.349 73 T HN 0.357 nan 8.240 nan 0.000 0.525 74 S N 0.433 115.954 115.700 -0.298 0.000 2.568 74 S HA 0.869 5.346 4.470 0.013 0.000 0.293 74 S C -0.566 174.013 174.600 -0.035 0.000 1.089 74 S CA -0.573 57.526 58.200 -0.169 0.000 0.945 74 S CB 1.595 64.347 63.200 -0.747 0.000 1.077 74 S HN 1.108 nan 8.310 nan 0.000 0.485 75 T N -1.666 112.951 114.554 0.105 0.000 2.864 75 T HA 0.614 4.971 4.350 0.013 0.000 0.299 75 T C -0.154 174.650 174.700 0.174 0.000 1.166 75 T CA -0.712 61.469 62.100 0.135 0.000 1.007 75 T CB 0.999 69.924 68.868 0.095 0.000 1.219 75 T HN 0.835 nan 8.240 nan 0.000 0.506 76 N N -0.593 118.186 118.700 0.133 0.000 2.721 76 N HA -0.179 4.568 4.740 0.013 0.000 0.249 76 N C -1.036 174.245 175.510 -0.381 0.000 1.072 76 N CA 0.640 53.705 53.050 0.023 0.000 0.710 76 N CB -1.494 37.033 38.487 0.067 0.000 0.993 76 N HN 0.682 nan 8.380 nan 0.000 0.547 77 F N 0.110 119.827 119.950 -0.388 0.000 2.532 77 F HA 0.619 5.151 4.527 0.009 0.000 0.321 77 F C -1.621 174.114 175.800 -0.109 0.000 1.089 77 F CA -1.908 55.964 58.000 -0.214 0.000 0.926 77 F CB 1.628 40.658 39.000 0.050 0.000 1.168 77 F HN -0.112 nan 8.300 nan 0.000 0.459 78 P HA -0.034 nan 4.420 nan 0.000 0.255 78 P C 1.046 178.134 177.300 -0.353 0.000 1.248 78 P CA 0.832 63.398 63.100 -0.891 0.000 0.807 78 P CB -0.310 30.962 31.700 -0.713 0.000 1.150 79 H N -0.089 118.954 119.070 -0.044 0.000 2.387 79 H HA 0.001 4.563 4.556 0.011 0.000 0.299 79 H C 1.297 176.613 175.328 -0.019 0.000 1.090 79 H CA 1.058 57.102 56.048 -0.007 0.000 1.332 79 H CB -1.338 28.416 29.762 -0.014 0.000 1.386 79 H HN 0.175 nan 8.280 nan 0.000 0.516 80 G N 2.121 110.849 108.800 -0.121 0.000 2.295 80 G HA2 -0.295 3.673 3.960 0.013 0.000 0.287 80 G HA3 -0.295 3.673 3.960 0.013 0.000 0.287 80 G C -0.420 174.479 174.900 -0.002 0.000 1.055 80 G CA 0.290 45.384 45.100 -0.010 0.000 0.922 80 G HN 0.496 nan 8.290 nan 0.000 0.503 81 N N 0.483 119.360 118.700 0.295 0.000 2.340 81 N HA 0.284 5.031 4.740 0.013 0.000 0.236 81 N C 1.058 176.572 175.510 0.007 0.000 1.296 81 N CA 0.322 53.429 53.050 0.095 0.000 0.896 81 N CB 0.450 38.964 38.487 0.045 0.000 1.127 81 N HN 0.496 nan 8.380 nan 0.000 0.442 82 D N -1.760 118.613 120.400 -0.045 0.000 2.370 82 D HA -0.028 4.620 4.640 0.013 0.000 0.230 82 D C -0.442 175.835 176.300 -0.038 0.000 1.143 82 D CA -0.134 53.828 54.000 -0.063 0.000 0.834 82 D CB -0.337 40.418 40.800 -0.075 0.000 0.944 82 D HN 0.238 nan 8.370 nan 0.000 0.504 83 D N 0.952 121.342 120.400 -0.016 0.000 2.380 83 D HA 0.120 4.767 4.640 0.013 0.000 0.230 83 D C 1.228 177.528 176.300 0.001 0.000 1.154 83 D CA -0.397 53.597 54.000 -0.011 0.000 0.859 83 D CB 0.686 41.478 40.800 -0.013 0.000 1.045 83 D HN 0.082 nan 8.370 nan 0.000 0.495 84 I N 2.545 123.110 120.570 -0.008 0.000 2.315 84 I HA -0.218 3.959 4.170 0.013 0.000 0.248 84 I C 1.688 177.807 176.117 0.004 0.000 1.117 84 I CA 0.601 61.898 61.300 -0.005 0.000 1.404 84 I CB 0.092 38.087 38.000 -0.008 0.000 1.071 84 I HN 0.305 nan 8.210 nan 0.000 0.419 85 D N 1.078 121.479 120.400 0.002 0.000 2.117 85 D HA -0.137 4.511 4.640 0.013 0.000 0.197 85 D C 2.292 178.597 176.300 0.009 0.000 0.987 85 D CA 1.410 55.411 54.000 0.002 0.000 0.829 85 D CB -0.125 40.673 40.800 -0.002 0.000 0.961 85 D HN 0.337 nan 8.370 nan 0.000 0.460 86 I N 1.129 121.707 120.570 0.015 0.000 2.202 86 I HA -0.230 3.948 4.170 0.013 0.000 0.242 86 I C 2.530 178.678 176.117 0.052 0.000 1.091 86 I CA 0.900 62.218 61.300 0.029 0.000 1.368 86 I CB -0.291 37.727 38.000 0.029 0.000 1.058 86 I HN -0.087 nan 8.210 nan 0.000 0.410 87 A N 0.848 123.703 122.820 0.059 0.000 1.908 87 A HA -0.244 4.084 4.320 0.013 0.000 0.218 87 A C 2.256 179.866 177.584 0.042 0.000 1.181 87 A CA 1.700 53.776 52.037 0.065 0.000 0.627 87 A CB -0.801 18.230 19.000 0.051 0.000 0.818 87 A HN 0.381 nan 8.150 nan 0.000 0.445 88 L N -0.389 120.848 121.223 0.023 0.000 2.027 88 L HA -0.001 4.347 4.340 0.013 0.000 0.206 88 L C 2.729 179.603 176.870 0.007 0.000 1.074 88 L CA 2.103 56.950 54.840 0.011 0.000 0.745 88 L CB -1.083 40.977 42.059 0.002 0.000 0.898 88 L HN 0.360 nan 8.230 nan 0.000 0.433 89 A N -0.557 122.268 122.820 0.007 0.000 1.873 89 A HA -0.273 4.055 4.320 0.013 0.000 0.218 89 A C 2.134 179.721 177.584 0.005 0.000 1.193 89 A CA 2.049 54.086 52.037 -0.001 0.000 0.629 89 A CB -0.769 18.230 19.000 -0.001 0.000 0.826 89 A HN 0.615 nan 8.150 nan 0.000 0.447 90 E N -0.993 119.225 120.200 0.029 0.000 2.070 90 E HA -0.169 4.188 4.350 0.013 0.000 0.197 90 E C 2.125 178.748 176.600 0.038 0.000 1.004 90 E CA 1.702 58.130 56.400 0.046 0.000 0.805 90 E CB -0.452 29.294 29.700 0.077 0.000 0.744 90 E HN 0.628 nan 8.360 nan 0.000 0.451 91 T N 0.824 115.395 114.554 0.029 0.000 2.708 91 T HA -0.148 4.210 4.350 0.013 0.000 0.266 91 T C 1.834 176.530 174.700 -0.006 0.000 1.037 91 T CA 1.106 63.215 62.100 0.015 0.000 1.146 91 T CB -0.138 68.739 68.868 0.015 0.000 0.865 91 T HN 0.131 nan 8.240 nan 0.000 0.435 92 R N 0.731 121.222 120.500 -0.016 0.000 2.081 92 R HA 0.042 4.389 4.340 0.013 0.000 0.235 92 R C 2.827 179.093 176.300 -0.057 0.000 1.131 92 R CA 1.224 57.302 56.100 -0.037 0.000 0.960 92 R CB -0.459 29.818 30.300 -0.039 0.000 0.856 92 R HN 0.366 nan 8.270 nan 0.000 0.436 93 A N 1.279 124.066 122.820 -0.055 0.000 1.902 93 A HA -0.122 4.205 4.320 0.013 0.000 0.217 93 A C 2.377 179.948 177.584 -0.022 0.000 1.181 93 A CA 1.680 53.653 52.037 -0.108 0.000 0.623 93 A CB -0.613 18.338 19.000 -0.082 0.000 0.818 93 A HN 0.396 nan 8.150 nan 0.000 0.443 94 A N -0.093 122.776 122.820 0.083 0.000 1.908 94 A HA -0.122 4.205 4.320 0.013 0.000 0.218 94 A C 2.128 179.740 177.584 0.047 0.000 1.181 94 A CA 1.626 53.737 52.037 0.123 0.000 0.627 94 A CB -0.609 18.407 19.000 0.027 0.000 0.818 94 A HN 0.513 nan 8.150 nan 0.000 0.445 95 I N -0.392 120.168 120.570 -0.016 0.000 2.202 95 I HA -0.263 3.914 4.170 0.013 0.000 0.242 95 I C 2.970 179.060 176.117 -0.045 0.000 1.091 95 I CA 1.069 62.341 61.300 -0.047 0.000 1.368 95 I CB -0.331 37.635 38.000 -0.056 0.000 1.058 95 I HN 0.348 nan 8.210 nan 0.000 0.410 96 A N -0.030 122.744 122.820 -0.077 0.000 1.978 96 A HA -0.241 4.087 4.320 0.013 0.000 0.220 96 A C 2.075 179.598 177.584 -0.101 0.000 1.170 96 A CA 1.545 53.509 52.037 -0.121 0.000 0.636 96 A CB -0.952 17.929 19.000 -0.198 0.000 0.810 96 A HN 0.442 nan 8.150 nan 0.000 0.448 97 Y N -0.977 119.278 120.300 -0.075 0.000 2.509 97 Y HA 0.215 4.773 4.550 0.012 0.000 0.293 97 Y C 2.006 177.859 175.900 -0.079 0.000 1.133 97 Y CA 0.738 58.791 58.100 -0.077 0.000 1.283 97 Y CB -0.069 38.337 38.460 -0.089 0.000 1.001 97 Y HN 0.485 nan 8.280 nan 0.000 0.555 98 G N -1.153 107.686 108.800 0.065 0.000 2.159 98 G HA2 -0.082 3.885 3.960 0.013 0.000 0.170 98 G HA3 -0.082 3.885 3.960 0.013 0.000 0.170 98 G C 0.275 175.136 174.900 -0.064 0.000 1.007 98 G CA -0.377 44.719 45.100 -0.007 0.000 0.672 98 G HN 0.538 nan 8.290 nan 0.000 0.507 99 A N 0.349 123.119 122.820 -0.083 0.000 2.565 99 A HA 0.427 4.755 4.320 0.013 0.000 0.237 99 A C 1.288 178.715 177.584 -0.260 0.000 1.053 99 A CA 1.177 53.100 52.037 -0.190 0.000 0.755 99 A CB 0.280 19.154 19.000 -0.210 0.000 0.980 99 A HN 0.233 nan 8.150 nan 0.000 0.506 100 D N 1.143 121.320 120.400 -0.372 0.000 2.249 100 D HA 0.168 4.815 4.640 0.013 0.000 0.205 100 D C 0.882 176.729 176.300 -0.755 0.000 0.962 100 D CA 1.785 55.520 54.000 -0.441 0.000 0.860 100 D CB 0.237 40.815 40.800 -0.370 0.000 0.955 100 D HN 0.755 nan 8.370 nan 0.000 0.505 101 G N -0.319 107.771 108.800 -1.183 0.000 2.759 101 G HA2 0.467 4.434 3.960 0.013 0.000 0.297 101 G HA3 0.467 4.434 3.960 0.013 0.000 0.297 101 G C -1.511 172.803 174.900 -0.975 0.000 1.434 101 G CA -0.424 43.610 45.100 -1.777 0.000 0.980 101 G HN -0.071 nan 8.290 nan 0.000 0.531 102 V N 0.840 120.506 119.914 -0.415 0.000 2.448 102 V HA 0.733 4.860 4.120 0.013 0.000 0.295 102 V C 0.427 176.694 176.094 0.288 0.000 1.025 102 V CA -0.697 61.598 62.300 -0.009 0.000 0.859 102 V CB 1.633 33.440 31.823 -0.026 0.000 0.988 102 V HN 1.222 nan 8.190 nan 0.000 0.431 103 A N 4.645 127.687 122.820 0.370 0.000 2.294 103 A HA 0.654 4.981 4.320 0.013 0.000 0.316 103 A C -0.388 177.350 177.584 0.257 0.000 1.359 103 A CA -0.335 51.906 52.037 0.339 0.000 0.956 103 A CB 0.877 20.087 19.000 0.351 0.000 1.155 103 A HN 0.816 nan 8.150 nan 0.000 0.544 104 V N 4.696 124.742 119.914 0.221 0.000 2.509 104 V HA 0.359 4.487 4.120 0.013 0.000 0.284 104 V C 0.121 176.354 176.094 0.230 0.000 1.047 104 V CA -0.288 62.131 62.300 0.198 0.000 0.952 104 V CB 1.528 33.435 31.823 0.141 0.000 0.988 104 V HN 0.615 nan 8.190 nan 0.000 0.469 105 V N 7.942 127.993 119.914 0.229 0.000 2.470 105 V HA 0.157 4.285 4.120 0.013 0.000 0.276 105 V C 0.244 176.476 176.094 0.231 0.000 1.040 105 V CA -0.221 62.217 62.300 0.230 0.000 1.008 105 V CB 0.480 32.399 31.823 0.159 0.000 0.990 105 V HN 0.760 nan 8.190 nan 0.000 0.477 106 F N 8.572 128.617 119.950 0.158 0.000 2.602 106 F HA 0.237 4.771 4.527 0.012 0.000 0.367 106 F C -1.517 174.383 175.800 0.167 0.000 1.126 106 F CA -1.807 56.285 58.000 0.153 0.000 1.321 106 F CB 0.755 39.850 39.000 0.159 0.000 1.094 106 F HN 0.375 nan 8.300 nan 0.000 0.594 107 P HA -0.016 nan 4.420 nan 0.000 0.241 107 P C -0.424 176.825 177.300 -0.084 0.000 1.760 107 P CA 0.335 63.253 63.100 -0.303 0.000 1.081 107 P CB -0.992 30.483 31.700 -0.376 0.000 1.975 108 Y N 1.185 121.625 120.300 0.233 0.000 2.263 108 Y HA 0.051 4.608 4.550 0.011 0.000 0.292 108 Y C 2.225 178.234 175.900 0.182 0.000 1.130 108 Y CA 0.548 58.860 58.100 0.352 0.000 1.179 108 Y CB -1.009 37.620 38.460 0.283 0.000 0.998 108 Y HN -0.090 nan 8.280 nan 0.000 0.532 109 R N 0.806 121.128 120.500 -0.298 0.000 2.096 109 R HA -0.101 4.247 4.340 0.013 0.000 0.235 109 R C 2.547 178.835 176.300 -0.020 0.000 1.127 109 R CA 1.224 57.243 56.100 -0.134 0.000 0.968 109 R CB -0.484 29.655 30.300 -0.267 0.000 0.861 109 R HN 0.562 nan 8.270 nan 0.000 0.440 110 A N 0.852 123.649 122.820 -0.039 0.000 1.898 110 A HA -0.155 4.173 4.320 0.013 0.000 0.216 110 A C 2.009 179.633 177.584 0.067 0.000 1.181 110 A CA 0.989 53.024 52.037 -0.003 0.000 0.620 110 A CB -0.502 18.471 19.000 -0.046 0.000 0.819 110 A HN 0.264 nan 8.150 nan 0.000 0.442 111 L N -0.406 120.907 121.223 0.150 0.000 2.042 111 L HA -0.165 4.183 4.340 0.013 0.000 0.210 111 L C 2.459 179.423 176.870 0.157 0.000 1.076 111 L CA 2.261 57.233 54.840 0.221 0.000 0.749 111 L CB -0.464 41.843 42.059 0.413 0.000 0.893 111 L HN 0.453 nan 8.230 nan 0.000 0.432 112 M N -1.268 118.423 119.600 0.153 0.000 2.296 112 M HA -0.094 4.393 4.480 0.013 0.000 0.265 112 M C 1.986 178.335 176.300 0.081 0.000 1.064 112 M CA 1.401 56.773 55.300 0.120 0.000 1.109 112 M CB -0.413 32.269 32.600 0.138 0.000 1.396 112 M HN 0.418 nan 8.290 nan 0.000 0.430 113 A N -0.437 122.423 122.820 0.067 0.000 2.208 113 A HA 0.379 4.706 4.320 0.013 0.000 0.209 113 A C 1.730 179.341 177.584 0.045 0.000 1.161 113 A CA 0.940 53.005 52.037 0.045 0.000 0.782 113 A CB -0.472 18.545 19.000 0.028 0.000 0.816 113 A HN 0.618 nan 8.150 nan 0.000 0.477 114 G N -0.884 107.952 108.800 0.059 0.000 2.184 114 G HA2 -0.215 3.752 3.960 0.013 0.000 0.206 114 G HA3 -0.215 3.752 3.960 0.013 0.000 0.206 114 G C 0.021 174.956 174.900 0.058 0.000 0.995 114 G CA 0.076 45.210 45.100 0.056 0.000 0.651 114 G HN 0.522 nan 8.290 nan 0.000 0.511 115 N N 1.216 119.952 118.700 0.060 0.000 2.437 115 N HA 0.385 5.133 4.740 0.013 0.000 0.243 115 N C 1.089 176.653 175.510 0.090 0.000 1.041 115 N CA 0.095 53.179 53.050 0.056 0.000 0.940 115 N CB 0.837 39.343 38.487 0.032 0.000 1.133 115 N HN 0.546 nan 8.380 nan 0.000 0.506 116 E N 1.833 122.093 120.200 0.101 0.000 2.216 116 E HA -0.105 4.252 4.350 0.013 0.000 0.192 116 E C 0.908 177.606 176.600 0.163 0.000 0.973 116 E CA 0.367 56.861 56.400 0.156 0.000 0.851 116 E CB 0.305 30.086 29.700 0.136 0.000 0.804 116 E HN 0.527 nan 8.360 nan 0.000 0.477 117 Q N 1.039 120.902 119.800 0.104 0.000 2.079 117 Q HA -0.106 4.241 4.340 0.013 0.000 0.200 117 Q C 2.103 178.181 176.000 0.130 0.000 0.974 117 Q CA 1.011 56.883 55.803 0.115 0.000 0.840 117 Q CB -0.347 28.423 28.738 0.052 0.000 0.898 117 Q HN 0.164 nan 8.270 nan 0.000 0.430 118 V N -0.076 119.869 119.914 0.052 0.000 2.332 118 V HA -0.207 3.920 4.120 0.013 0.000 0.248 118 V C 1.931 177.977 176.094 -0.080 0.000 1.055 118 V CA 2.398 64.695 62.300 -0.006 0.000 1.038 118 V CB -1.035 30.767 31.823 -0.035 0.000 0.651 118 V HN 0.588 nan 8.190 nan 0.000 0.450 119 G N -1.133 107.561 108.800 -0.177 0.000 2.476 119 G HA2 -0.368 3.599 3.960 0.013 0.000 0.218 119 G HA3 -0.368 3.599 3.960 0.013 0.000 0.218 119 G C 1.579 176.450 174.900 -0.049 0.000 1.164 119 G CA 1.205 46.024 45.100 -0.468 0.000 0.768 119 G HN 0.578 nan 8.290 nan 0.000 0.560 120 F N 1.857 121.841 119.950 0.056 0.000 2.095 120 F HA -0.113 4.422 4.527 0.013 0.000 0.298 120 F C 2.288 178.115 175.800 0.044 0.000 1.104 120 F CA 2.152 60.209 58.000 0.096 0.000 1.232 120 F CB -0.003 39.051 39.000 0.090 0.000 0.987 120 F HN 0.093 nan 8.300 nan 0.000 0.475 121 D N 0.455 120.978 120.400 0.205 0.000 2.123 121 D HA -0.163 4.485 4.640 0.013 0.000 0.200 121 D C 2.374 178.652 176.300 -0.037 0.000 0.976 121 D CA 1.230 55.291 54.000 0.102 0.000 0.831 121 D CB -0.660 40.219 40.800 0.130 0.000 0.974 121 D HN 0.387 nan 8.370 nan 0.000 0.469 122 L N 0.611 121.798 121.223 -0.060 0.000 2.012 122 L HA -0.191 4.157 4.340 0.013 0.000 0.210 122 L C 2.282 179.108 176.870 -0.074 0.000 1.073 122 L CA 1.077 55.872 54.840 -0.074 0.000 0.748 122 L CB -0.091 41.898 42.059 -0.116 0.000 0.891 122 L HN -0.110 nan 8.230 nan 0.000 0.431 123 V N -0.017 119.842 119.914 -0.092 0.000 2.343 123 V HA -0.326 3.801 4.120 0.013 0.000 0.247 123 V C 2.522 178.541 176.094 -0.125 0.000 1.051 123 V CA 2.228 64.491 62.300 -0.062 0.000 1.036 123 V CB -0.685 31.134 31.823 -0.006 0.000 0.654 123 V HN 0.491 nan 8.190 nan 0.000 0.451 124 K N 0.467 120.715 120.400 -0.253 0.000 2.026 124 K HA -0.165 4.162 4.320 0.013 0.000 0.208 124 K C 2.222 178.758 176.600 -0.107 0.000 1.048 124 K CA 1.563 57.702 56.287 -0.246 0.000 0.929 124 K CB -0.397 31.865 32.500 -0.397 0.000 0.713 124 K HN 0.394 nan 8.250 nan 0.000 0.439 125 A N 0.860 123.635 122.820 -0.074 0.000 1.883 125 A HA -0.201 4.126 4.320 0.013 0.000 0.217 125 A C 2.451 180.020 177.584 -0.026 0.000 1.186 125 A CA 1.821 53.838 52.037 -0.033 0.000 0.624 125 A CB -1.111 17.878 19.000 -0.019 0.000 0.822 125 A HN 0.598 nan 8.150 nan 0.000 0.444 126 C N -0.802 118.484 119.300 -0.023 0.000 2.429 126 C HA -0.041 4.426 4.460 0.013 0.000 0.277 126 C C 2.693 177.678 174.990 -0.009 0.000 1.262 126 C CA 1.426 60.440 59.018 -0.006 0.000 1.733 126 C CB -0.872 26.877 27.740 0.015 0.000 2.010 126 C HN 0.725 nan 8.230 nan 0.000 0.483 127 K N 1.700 122.090 120.400 -0.018 0.000 2.063 127 K HA -0.165 4.163 4.320 0.013 0.000 0.208 127 K C 1.738 178.326 176.600 -0.020 0.000 1.048 127 K CA 1.749 58.026 56.287 -0.016 0.000 0.928 127 K CB -0.489 31.993 32.500 -0.031 0.000 0.713 127 K HN 0.572 nan 8.250 nan 0.000 0.442 128 E N -0.442 119.744 120.200 -0.025 0.000 2.077 128 E HA -0.178 4.179 4.350 0.013 0.000 0.193 128 E C 1.965 178.554 176.600 -0.017 0.000 0.989 128 E CA 1.196 57.585 56.400 -0.018 0.000 0.800 128 E CB -0.237 29.454 29.700 -0.015 0.000 0.746 128 E HN 0.469 nan 8.360 nan 0.000 0.452 129 A N 0.680 123.488 122.820 -0.019 0.000 1.877 129 A HA -0.201 4.127 4.320 0.013 0.000 0.216 129 A C 2.439 180.006 177.584 -0.028 0.000 1.186 129 A CA 1.342 53.365 52.037 -0.022 0.000 0.620 129 A CB -0.836 18.152 19.000 -0.021 0.000 0.822 129 A HN 0.371 nan 8.150 nan 0.000 0.443 130 C N -1.080 118.204 119.300 -0.028 0.000 2.453 130 C HA 0.119 4.586 4.460 0.013 0.000 0.277 130 C C 3.333 178.300 174.990 -0.038 0.000 1.262 130 C CA 0.645 59.639 59.018 -0.040 0.000 1.718 130 C CB -1.356 26.362 27.740 -0.037 0.000 2.031 130 C HN 0.703 nan 8.230 nan 0.000 0.480 131 A N 0.820 123.624 122.820 -0.026 0.000 1.908 131 A HA 0.005 4.333 4.320 0.013 0.000 0.218 131 A C 2.362 179.932 177.584 -0.024 0.000 1.181 131 A CA 2.140 54.163 52.037 -0.022 0.000 0.627 131 A CB -0.986 18.006 19.000 -0.014 0.000 0.818 131 A HN 0.606 nan 8.150 nan 0.000 0.445 132 A N -0.774 122.032 122.820 -0.022 0.000 2.076 132 A HA 0.213 4.540 4.320 0.013 0.000 0.220 132 A C 2.002 179.569 177.584 -0.028 0.000 1.160 132 A CA 1.845 53.869 52.037 -0.022 0.000 0.653 132 A CB -0.558 18.430 19.000 -0.020 0.000 0.801 132 A HN 1.195 nan 8.150 nan 0.000 0.455 133 A N -1.150 121.648 122.820 -0.036 0.000 2.465 133 A HA 0.355 4.682 4.320 0.013 0.000 0.255 133 A C 0.524 178.077 177.584 -0.051 0.000 1.274 133 A CA 0.168 52.178 52.037 -0.044 0.000 0.920 133 A CB -0.208 18.762 19.000 -0.051 0.000 1.033 133 A HN 0.426 nan 8.150 nan 0.000 0.516 134 N N -0.659 118.014 118.700 -0.045 0.000 2.735 134 N HA -0.129 4.618 4.740 0.013 0.000 0.248 134 N C -0.467 174.999 175.510 -0.073 0.000 1.083 134 N CA 1.113 54.134 53.050 -0.048 0.000 0.703 134 N CB -1.622 36.841 38.487 -0.041 0.000 1.005 134 N HN 0.286 nan 8.380 nan 0.000 0.550 135 V N 0.979 120.841 119.914 -0.086 0.000 2.513 135 V HA 0.428 4.556 4.120 0.013 0.000 0.299 135 V C 0.945 176.968 176.094 -0.117 0.000 1.035 135 V CA -0.772 61.443 62.300 -0.142 0.000 0.889 135 V CB 2.248 33.980 31.823 -0.151 0.000 0.988 135 V HN 0.114 nan 8.190 nan 0.000 0.440 136 L N 4.397 125.523 121.223 -0.161 0.000 2.395 136 L HA 0.469 4.817 4.340 0.013 0.000 0.269 136 L C -0.472 176.418 176.870 0.033 0.000 1.133 136 L CA -0.382 54.456 54.840 -0.003 0.000 0.812 136 L CB 1.268 43.453 42.059 0.209 0.000 1.125 136 L HN 0.476 nan 8.230 nan 0.000 0.452 137 L N 2.184 123.509 121.223 0.170 0.000 2.319 137 L HA 0.415 4.763 4.340 0.013 0.000 0.281 137 L C -0.357 176.723 176.870 0.350 0.000 1.005 137 L CA 0.282 55.248 54.840 0.210 0.000 0.828 137 L CB 1.614 43.735 42.059 0.104 0.000 1.227 137 L HN 0.479 nan 8.230 nan 0.000 0.415 138 S N 3.275 119.254 115.700 0.464 0.000 2.578 138 S HA 0.735 5.212 4.470 0.013 0.000 0.283 138 S C -0.664 174.071 174.600 0.226 0.000 1.195 138 S CA -0.597 57.813 58.200 0.351 0.000 1.050 138 S CB 1.806 65.147 63.200 0.236 0.000 1.012 138 S HN 0.405 nan 8.310 nan 0.000 0.511 139 V N 3.596 123.609 119.914 0.165 0.000 2.448 139 V HA 0.437 4.564 4.120 0.013 0.000 0.295 139 V C -0.437 175.730 176.094 0.121 0.000 1.025 139 V CA -0.587 61.814 62.300 0.168 0.000 0.859 139 V CB 1.306 33.239 31.823 0.185 0.000 0.988 139 V HN 0.756 nan 8.190 nan 0.000 0.431 140 I N 5.889 126.550 120.570 0.152 0.000 2.331 140 I HA 0.350 4.528 4.170 0.013 0.000 0.292 140 I C 1.109 177.305 176.117 0.131 0.000 0.998 140 I CA -0.155 61.203 61.300 0.097 0.000 1.267 140 I CB 1.413 39.491 38.000 0.129 0.000 1.386 140 I HN 0.742 nan 8.210 nan 0.000 0.476 141 I N 1.388 121.974 120.570 0.026 0.000 3.941 141 I HA 0.329 4.506 4.170 0.013 0.000 0.321 141 I C 0.400 176.455 176.117 -0.104 0.000 1.284 141 I CA 0.014 61.310 61.300 -0.008 0.000 1.226 141 I CB 0.157 38.064 38.000 -0.155 0.000 1.045 141 I HN 0.625 nan 8.210 nan 0.000 0.420 142 E N 2.432 122.516 120.200 -0.193 0.000 2.260 142 E HA -0.200 4.157 4.350 0.013 0.000 0.204 142 E C 1.092 177.504 176.600 -0.314 0.000 1.319 142 E CA 0.758 56.922 56.400 -0.394 0.000 0.679 142 E CB -1.400 27.734 29.700 -0.943 0.000 1.158 142 E HN 0.793 nan 8.360 nan 0.000 0.376 143 T N -2.860 111.598 114.554 -0.161 0.000 2.737 143 T HA -0.213 4.145 4.350 0.013 0.000 0.269 143 T C 1.979 176.628 174.700 -0.086 0.000 1.040 143 T CA 1.449 63.494 62.100 -0.091 0.000 1.142 143 T CB -0.492 68.359 68.868 -0.028 0.000 0.861 143 T HN 0.469 nan 8.240 nan 0.000 0.456 144 G N 1.151 109.892 108.800 -0.100 0.000 2.475 144 G HA2 -0.192 3.776 3.960 0.013 0.000 0.220 144 G HA3 -0.192 3.776 3.960 0.013 0.000 0.220 144 G C 1.703 176.557 174.900 -0.078 0.000 1.125 144 G CA 0.787 45.842 45.100 -0.075 0.000 0.755 144 G HN 0.497 nan 8.290 nan 0.000 0.565 145 E N -0.024 120.087 120.200 -0.148 0.000 2.127 145 E HA 0.137 4.495 4.350 0.013 0.000 0.191 145 E C 2.791 179.382 176.600 -0.014 0.000 0.964 145 E CA -0.073 56.277 56.400 -0.084 0.000 0.832 145 E CB -0.293 29.316 29.700 -0.151 0.000 0.790 145 E HN 0.400 nan 8.360 nan 0.000 0.465 146 L N 0.954 122.144 121.223 -0.055 0.000 2.013 146 L HA -0.259 4.088 4.340 0.013 0.000 0.212 146 L C 1.591 178.470 176.870 0.014 0.000 1.073 146 L CA 1.644 56.492 54.840 0.013 0.000 0.753 146 L CB -0.407 41.645 42.059 -0.011 0.000 0.890 146 L HN 0.157 nan 8.230 nan 0.000 0.432 147 K N -1.974 118.422 120.400 -0.005 0.000 6.035 147 K HA -0.226 4.101 4.320 0.013 0.000 0.451 147 K C 0.063 176.667 176.600 0.006 0.000 0.399 147 K CA 2.054 58.343 56.287 0.003 0.000 1.899 147 K CB -1.417 31.091 32.500 0.013 0.000 0.814 147 K HN 0.330 nan 8.250 nan 0.000 0.694 148 D N 0.811 121.218 120.400 0.012 0.000 2.255 148 D HA 0.062 4.709 4.640 0.013 0.000 0.249 148 D C 1.071 177.374 176.300 0.005 0.000 1.078 148 D CA 0.083 54.089 54.000 0.011 0.000 0.896 148 D CB 1.543 42.353 40.800 0.017 0.000 1.194 148 D HN 0.301 nan 8.370 nan 0.000 0.429 149 E N 2.019 122.220 120.200 0.002 0.000 2.085 149 E HA -0.248 4.110 4.350 0.013 0.000 0.194 149 E C 1.633 178.231 176.600 -0.003 0.000 0.994 149 E CA 1.408 57.806 56.400 -0.004 0.000 0.801 149 E CB 0.098 29.794 29.700 -0.007 0.000 0.743 149 E HN 0.497 nan 8.360 nan 0.000 0.453 150 A N 1.060 123.882 122.820 0.003 0.000 1.908 150 A HA -0.174 4.153 4.320 0.013 0.000 0.218 150 A C 2.254 179.843 177.584 0.008 0.000 1.181 150 A CA 1.467 53.508 52.037 0.006 0.000 0.627 150 A CB -0.747 18.260 19.000 0.012 0.000 0.818 150 A HN 0.363 nan 8.150 nan 0.000 0.445 151 L N -0.683 120.548 121.223 0.013 0.000 2.027 151 L HA -0.172 4.176 4.340 0.013 0.000 0.206 151 L C 2.516 179.380 176.870 -0.011 0.000 1.074 151 L CA 1.317 56.167 54.840 0.018 0.000 0.745 151 L CB -0.471 41.611 42.059 0.038 0.000 0.898 151 L HN 0.394 nan 8.230 nan 0.000 0.433 152 I N -0.617 119.942 120.570 -0.018 0.000 2.163 152 I HA -0.333 3.845 4.170 0.013 0.000 0.243 152 I C 2.757 178.850 176.117 -0.040 0.000 1.085 152 I CA 1.366 62.645 61.300 -0.035 0.000 1.347 152 I CB -0.384 37.605 38.000 -0.018 0.000 1.044 152 I HN 0.217 nan 8.210 nan 0.000 0.408 153 R N 0.524 121.010 120.500 -0.024 0.000 2.081 153 R HA -0.198 4.150 4.340 0.013 0.000 0.235 153 R C 2.339 178.625 176.300 -0.022 0.000 1.131 153 R CA 1.283 57.371 56.100 -0.019 0.000 0.960 153 R CB -0.338 29.956 30.300 -0.010 0.000 0.856 153 R HN 0.141 nan 8.270 nan 0.000 0.436 154 K N 1.135 121.524 120.400 -0.019 0.000 2.031 154 K HA -0.007 4.320 4.320 0.013 0.000 0.205 154 K C 1.892 178.455 176.600 -0.061 0.000 1.049 154 K CA 1.636 57.919 56.287 -0.007 0.000 0.939 154 K CB -0.458 32.056 32.500 0.024 0.000 0.717 154 K HN 0.110 nan 8.250 nan 0.000 0.438 155 A N 0.131 122.858 122.820 -0.156 0.000 1.940 155 A HA -0.168 4.159 4.320 0.013 0.000 0.219 155 A C 2.217 179.561 177.584 -0.399 0.000 1.176 155 A CA 2.349 54.104 52.037 -0.470 0.000 0.631 155 A CB -0.828 17.857 19.000 -0.525 0.000 0.814 155 A HN 0.406 nan 8.150 nan 0.000 0.446 156 S N -0.716 114.877 115.700 -0.178 0.000 2.368 156 S HA 0.015 4.493 4.470 0.013 0.000 0.224 156 S C 2.258 176.843 174.600 -0.025 0.000 1.029 156 S CA 1.538 59.690 58.200 -0.081 0.000 0.988 156 S CB -0.573 62.615 63.200 -0.019 0.000 0.838 156 S HN 0.868 nan 8.310 nan 0.000 0.462 157 E N 1.620 121.816 120.200 -0.007 0.000 2.051 157 E HA -0.077 4.280 4.350 0.013 0.000 0.192 157 E C 1.840 178.493 176.600 0.090 0.000 0.991 157 E CA 1.408 57.833 56.400 0.042 0.000 0.799 157 E CB -1.073 28.651 29.700 0.040 0.000 0.748 157 E HN 0.581 nan 8.360 nan 0.000 0.449 158 I N 1.212 121.841 120.570 0.098 0.000 2.091 158 I HA -0.299 3.878 4.170 0.013 0.000 0.239 158 I C 2.860 179.117 176.117 0.234 0.000 1.061 158 I CA 1.904 63.344 61.300 0.233 0.000 1.317 158 I CB -0.335 37.856 38.000 0.318 0.000 1.031 158 I HN 0.243 nan 8.210 nan 0.000 0.401 159 S N 0.772 116.551 115.700 0.132 0.000 2.374 159 S HA -0.202 4.275 4.470 0.013 0.000 0.227 159 S C 1.983 176.634 174.600 0.085 0.000 1.037 159 S CA 1.594 59.869 58.200 0.125 0.000 1.024 159 S CB -0.495 62.740 63.200 0.058 0.000 0.861 159 S HN 0.337 nan 8.310 nan 0.000 0.456 160 I N 1.161 121.777 120.570 0.077 0.000 2.252 160 I HA -0.164 4.013 4.170 0.013 0.000 0.245 160 I C 2.406 178.575 176.117 0.087 0.000 1.102 160 I CA 1.146 62.489 61.300 0.072 0.000 1.385 160 I CB -0.205 37.836 38.000 0.068 0.000 1.064 160 I HN 0.186 nan 8.210 nan 0.000 0.414 161 K N 0.817 121.299 120.400 0.137 0.000 2.097 161 K HA -0.105 4.223 4.320 0.013 0.000 0.206 161 K C 1.973 178.688 176.600 0.191 0.000 1.049 161 K CA 1.467 57.878 56.287 0.206 0.000 0.933 161 K CB -0.241 32.439 32.500 0.301 0.000 0.717 161 K HN 0.293 nan 8.250 nan 0.000 0.442 162 A N 0.250 123.081 122.820 0.019 0.000 2.235 162 A HA 0.133 4.461 4.320 0.013 0.000 0.208 162 A C 1.311 178.779 177.584 -0.193 0.000 1.172 162 A CA 1.016 52.806 52.037 -0.412 0.000 0.786 162 A CB -0.321 18.266 19.000 -0.688 0.000 0.804 162 A HN 0.462 nan 8.150 nan 0.000 0.479 163 G N -2.334 106.438 108.800 -0.047 0.000 2.168 163 G HA2 0.171 4.139 3.960 0.013 0.000 0.197 163 G HA3 0.171 4.139 3.960 0.013 0.000 0.197 163 G C 0.433 175.334 174.900 0.003 0.000 0.997 163 G CA 0.061 45.151 45.100 -0.017 0.000 0.658 163 G HN 1.607 nan 8.290 nan 0.000 0.513 164 A N 0.267 123.101 122.820 0.022 0.000 2.603 164 A HA 0.396 4.724 4.320 0.013 0.000 0.235 164 A C 1.231 178.823 177.584 0.014 0.000 1.035 164 A CA 1.318 53.383 52.037 0.048 0.000 0.755 164 A CB 0.257 19.301 19.000 0.074 0.000 0.954 164 A HN 0.256 nan 8.150 nan 0.000 0.511 165 D N 0.251 120.654 120.400 0.004 0.000 2.327 165 D HA 0.112 4.759 4.640 0.013 0.000 0.205 165 D C -0.120 175.895 176.300 -0.474 0.000 0.989 165 D CA 1.312 55.212 54.000 -0.167 0.000 0.873 165 D CB 0.111 40.840 40.800 -0.118 0.000 0.955 165 D HN 0.790 nan 8.370 nan 0.000 0.515 166 H N -1.086 118.007 119.070 0.038 0.000 3.016 166 H HA 0.494 5.058 4.556 0.013 0.000 0.362 166 H C -0.358 174.965 175.328 -0.009 0.000 1.233 166 H CA -0.914 55.121 56.048 -0.021 0.000 1.124 166 H CB 1.880 31.555 29.762 -0.146 0.000 1.850 166 H HN -0.182 nan 8.280 nan 0.000 0.549 167 I N -0.656 119.984 120.570 0.118 0.000 2.530 167 I HA 0.804 4.981 4.170 0.013 0.000 0.297 167 I C -1.151 174.915 176.117 -0.084 0.000 1.011 167 I CA -1.179 60.160 61.300 0.065 0.000 1.107 167 I CB 1.930 39.997 38.000 0.112 0.000 1.285 167 I HN 0.221 nan 8.210 nan 0.000 0.436 168 V N 4.038 123.882 119.914 -0.117 0.000 2.588 168 V HA 0.245 4.373 4.120 0.013 0.000 0.304 168 V C 1.174 177.159 176.094 -0.182 0.000 1.042 168 V CA -0.003 62.127 62.300 -0.282 0.000 0.877 168 V CB 1.768 33.445 31.823 -0.243 0.000 0.996 168 V HN 1.012 nan 8.190 nan 0.000 0.425 169 T N 1.160 115.575 114.554 -0.232 0.000 2.684 169 T HA -0.054 4.303 4.350 0.013 0.000 0.267 169 T C 0.689 175.326 174.700 -0.105 0.000 1.036 169 T CA 1.448 63.495 62.100 -0.089 0.000 1.148 169 T CB -0.026 68.814 68.868 -0.046 0.000 0.863 169 T HN 0.609 nan 8.240 nan 0.000 0.436 170 S N -0.343 115.277 115.700 -0.134 0.000 2.570 170 S HA 0.484 4.961 4.470 0.013 0.000 0.270 170 S C 0.927 175.477 174.600 -0.082 0.000 1.149 170 S CA -0.294 57.837 58.200 -0.115 0.000 0.837 170 S CB 1.894 65.031 63.200 -0.105 0.000 1.124 170 S HN 0.545 nan 8.310 nan 0.000 0.465 171 T N -1.344 113.168 114.554 -0.071 0.000 3.014 171 T HA 0.301 4.659 4.350 0.013 0.000 0.263 171 T C 1.539 176.260 174.700 0.034 0.000 1.078 171 T CA 0.981 63.070 62.100 -0.018 0.000 1.135 171 T CB -0.560 68.124 68.868 -0.307 0.000 0.895 171 T HN 1.865 nan 8.240 nan 0.000 0.480 172 G N 1.697 110.481 108.800 -0.027 0.000 2.148 172 G HA2 -0.229 3.738 3.960 0.013 0.000 0.254 172 G HA3 -0.229 3.738 3.960 0.013 0.000 0.254 172 G C 0.669 175.580 174.900 0.018 0.000 0.981 172 G CA 0.357 45.456 45.100 -0.002 0.000 0.670 172 G HN 0.529 nan 8.290 nan 0.000 0.528 173 K N -0.261 120.125 120.400 -0.024 0.000 2.438 173 K HA 0.427 4.755 4.320 0.013 0.000 0.205 173 K C 0.908 177.499 176.600 -0.016 0.000 1.033 173 K CA 0.759 57.036 56.287 -0.016 0.000 1.089 173 K CB 0.889 33.346 32.500 -0.071 0.000 0.857 173 K HN 0.963 nan 8.250 nan 0.000 0.522 174 V N -3.970 115.930 119.914 -0.023 0.000 3.158 174 V HA 0.676 4.804 4.120 0.013 0.000 0.315 174 V C 1.428 177.520 176.094 -0.003 0.000 1.148 174 V CA -0.528 61.767 62.300 -0.010 0.000 1.042 174 V CB 1.388 33.196 31.823 -0.024 0.000 1.101 174 V HN -0.075 nan 8.190 nan 0.000 0.448 175 A N 0.621 123.443 122.820 0.004 0.000 1.917 175 A HA 0.104 4.432 4.320 0.013 0.000 0.219 175 A C 1.004 178.589 177.584 0.003 0.000 1.182 175 A CA 2.134 54.176 52.037 0.008 0.000 0.633 175 A CB -0.579 18.429 19.000 0.012 0.000 0.819 175 A HN 1.101 nan 8.150 nan 0.000 0.448 176 V N -1.363 118.546 119.914 -0.008 0.000 2.540 176 V HA 0.632 4.760 4.120 0.013 0.000 0.302 176 V C 0.756 176.837 176.094 -0.021 0.000 1.035 176 V CA -0.226 62.070 62.300 -0.007 0.000 0.873 176 V CB 1.213 33.034 31.823 -0.003 0.000 0.992 176 V HN 0.485 nan 8.190 nan 0.000 0.428 177 G N 2.282 111.077 108.800 -0.009 0.000 3.039 177 G HA2 0.692 4.660 3.960 0.013 0.000 0.159 177 G HA3 0.692 4.660 3.960 0.013 0.000 0.159 177 G C 0.048 174.954 174.900 0.009 0.000 1.284 177 G CA -0.193 44.895 45.100 -0.020 0.000 0.996 177 G HN 1.037 nan 8.290 nan 0.000 0.592 178 A N -0.063 122.761 122.820 0.008 0.000 2.540 178 A HA 0.524 4.851 4.320 0.013 0.000 0.239 178 A C 0.755 178.455 177.584 0.193 0.000 1.061 178 A CA 0.970 53.054 52.037 0.077 0.000 0.758 178 A CB -0.532 18.453 19.000 -0.024 0.000 0.991 178 A HN 1.448 nan 8.150 nan 0.000 0.502 179 T N 0.044 114.739 114.554 0.235 0.000 2.916 179 T HA 0.635 4.993 4.350 0.013 0.000 0.292 179 T C -2.395 172.464 174.700 0.264 0.000 1.055 179 T CA -1.789 60.443 62.100 0.220 0.000 1.009 179 T CB 1.853 70.782 68.868 0.103 0.000 1.118 179 T HN 0.214 nan 8.240 nan 0.000 0.497 180 P HA -0.045 nan 4.420 nan 0.000 0.218 180 P C 1.002 178.294 177.300 -0.014 0.000 1.148 180 P CA 1.030 64.058 63.100 -0.121 0.000 0.822 180 P CB 0.099 31.645 31.700 -0.257 0.000 0.784 181 E N -0.589 119.613 120.200 0.003 0.000 2.051 181 E HA -0.126 4.231 4.350 0.013 0.000 0.192 181 E C 2.127 178.737 176.600 0.017 0.000 0.991 181 E CA 1.489 57.888 56.400 -0.003 0.000 0.799 181 E CB -1.107 28.591 29.700 -0.003 0.000 0.748 181 E HN 0.128 nan 8.360 nan 0.000 0.449 182 S N 0.797 116.532 115.700 0.058 0.000 2.359 182 S HA -0.242 4.236 4.470 0.013 0.000 0.224 182 S C 2.144 176.791 174.600 0.078 0.000 1.035 182 S CA 1.152 59.394 58.200 0.071 0.000 1.018 182 S CB -0.549 62.712 63.200 0.102 0.000 0.876 182 S HN 0.434 nan 8.310 nan 0.000 0.448 183 A N 1.817 124.729 122.820 0.154 0.000 1.883 183 A HA -0.187 4.141 4.320 0.013 0.000 0.217 183 A C 2.112 179.549 177.584 -0.244 0.000 1.186 183 A CA 1.901 53.953 52.037 0.024 0.000 0.624 183 A CB -0.658 18.568 19.000 0.377 0.000 0.822 183 A HN 0.454 nan 8.150 nan 0.000 0.444 184 R N -0.319 120.115 120.500 -0.109 0.000 2.083 184 R HA -0.114 4.233 4.340 0.013 0.000 0.237 184 R C 2.010 178.231 176.300 -0.131 0.000 1.137 184 R CA 1.879 57.897 56.100 -0.136 0.000 0.951 184 R CB -0.468 29.774 30.300 -0.096 0.000 0.851 184 R HN 0.566 nan 8.270 nan 0.000 0.434 185 I N 0.505 121.025 120.570 -0.084 0.000 2.208 185 I HA -0.354 3.823 4.170 0.013 0.000 0.245 185 I C 2.455 178.531 176.117 -0.068 0.000 1.097 185 I CA 1.538 62.800 61.300 -0.063 0.000 1.363 185 I CB -0.212 37.768 38.000 -0.032 0.000 1.051 185 I HN 0.305 nan 8.210 nan 0.000 0.413 186 M N -0.570 118.978 119.600 -0.086 0.000 2.132 186 M HA -0.185 4.302 4.480 0.013 0.000 0.263 186 M C 2.438 178.683 176.300 -0.093 0.000 1.065 186 M CA 1.801 57.069 55.300 -0.054 0.000 1.122 186 M CB -0.306 32.326 32.600 0.055 0.000 1.365 186 M HN 0.220 nan 8.290 nan 0.000 0.411 187 M N -0.283 119.170 119.600 -0.245 0.000 2.175 187 M HA -0.169 4.318 4.480 0.013 0.000 0.264 187 M C 1.790 178.086 176.300 -0.007 0.000 1.063 187 M CA 1.556 56.798 55.300 -0.096 0.000 1.119 187 M CB -0.558 31.944 32.600 -0.164 0.000 1.377 187 M HN 0.257 nan 8.290 nan 0.000 0.415 188 E N -0.023 120.120 120.200 -0.095 0.000 2.130 188 E HA -0.181 4.177 4.350 0.013 0.000 0.196 188 E C 2.003 178.590 176.600 -0.022 0.000 0.998 188 E CA 1.389 57.738 56.400 -0.085 0.000 0.806 188 E CB -0.217 29.427 29.700 -0.093 0.000 0.738 188 E HN 0.322 nan 8.360 nan 0.000 0.459 189 V N 1.427 121.339 119.914 -0.004 0.000 2.295 189 V HA -0.269 3.858 4.120 0.013 0.000 0.246 189 V C 2.257 178.380 176.094 0.050 0.000 1.049 189 V CA 1.565 63.876 62.300 0.018 0.000 1.024 189 V CB -0.444 31.389 31.823 0.016 0.000 0.648 189 V HN 0.261 nan 8.190 nan 0.000 0.447 190 I N -0.200 120.419 120.570 0.081 0.000 2.091 190 I HA -0.339 3.839 4.170 0.013 0.000 0.239 190 I C 2.800 178.999 176.117 0.138 0.000 1.061 190 I CA 2.247 63.606 61.300 0.098 0.000 1.317 190 I CB -0.534 37.512 38.000 0.078 0.000 1.031 190 I HN 0.251 nan 8.210 nan 0.000 0.401 191 R N 0.958 121.602 120.500 0.240 0.000 2.080 191 R HA -0.227 4.121 4.340 0.013 0.000 0.236 191 R C 1.851 178.185 176.300 0.058 0.000 1.137 191 R CA 2.407 58.616 56.100 0.181 0.000 0.943 191 R CB -0.317 29.935 30.300 -0.080 0.000 0.846 191 R HN 0.338 nan 8.270 nan 0.000 0.431 192 D N 0.124 120.537 120.400 0.023 0.000 2.178 192 D HA -0.134 4.513 4.640 0.013 0.000 0.202 192 D C 1.738 178.051 176.300 0.022 0.000 0.974 192 D CA 1.236 55.240 54.000 0.007 0.000 0.841 192 D CB -0.064 40.733 40.800 -0.005 0.000 0.953 192 D HN 0.364 nan 8.370 nan 0.000 0.478 193 M N -0.695 118.926 119.600 0.036 0.000 2.618 193 M HA 0.136 4.623 4.480 0.013 0.000 0.240 193 M C 0.937 177.262 176.300 0.042 0.000 1.123 193 M CA 0.430 55.754 55.300 0.039 0.000 1.060 193 M CB 0.424 33.052 32.600 0.046 0.000 1.535 193 M HN 0.038 nan 8.290 nan 0.000 0.507 194 G N 1.660 110.488 108.800 0.046 0.000 2.246 194 G HA2 -0.203 3.765 3.960 0.013 0.000 0.273 194 G HA3 -0.203 3.765 3.960 0.013 0.000 0.273 194 G C 0.325 175.252 174.900 0.045 0.000 1.055 194 G CA 0.368 45.495 45.100 0.045 0.000 0.851 194 G HN 0.585 nan 8.290 nan 0.000 0.500 195 V N -3.221 116.720 119.914 0.044 0.000 3.085 195 V HA 0.484 4.612 4.120 0.013 0.000 0.345 195 V C 1.541 177.658 176.094 0.037 0.000 1.397 195 V CA 0.776 63.104 62.300 0.046 0.000 1.165 195 V CB 0.399 32.255 31.823 0.055 0.000 1.153 195 V HN 0.224 nan 8.190 nan 0.000 0.495 196 E N 0.723 120.897 120.200 -0.044 0.000 2.209 196 E HA -0.142 4.215 4.350 0.013 0.000 0.196 196 E C 2.017 178.741 176.600 0.207 0.000 0.993 196 E CA 1.354 57.643 56.400 -0.185 0.000 0.819 196 E CB -0.433 28.913 29.700 -0.591 0.000 0.745 196 E HN 0.525 nan 8.360 nan 0.000 0.477 197 K N -0.215 120.277 120.400 0.153 0.000 2.116 197 K HA -0.003 4.325 4.320 0.013 0.000 0.203 197 K C 2.250 179.044 176.600 0.323 0.000 1.052 197 K CA 1.502 57.913 56.287 0.208 0.000 0.952 197 K CB -0.471 32.103 32.500 0.124 0.000 0.729 197 K HN 0.622 nan 8.250 nan 0.000 0.446 198 T N -2.898 111.768 114.554 0.187 0.000 3.001 198 T HA 0.268 4.625 4.350 0.013 0.000 0.251 198 T C 0.377 175.093 174.700 0.027 0.000 1.040 198 T CA -0.186 61.968 62.100 0.090 0.000 0.985 198 T CB 0.462 69.363 68.868 0.055 0.000 1.011 198 T HN 0.011 nan 8.240 nan 0.000 0.509 199 V N 1.508 121.485 119.914 0.106 0.000 2.483 199 V HA 0.784 4.911 4.120 0.013 0.000 0.297 199 V C 0.637 176.847 176.094 0.194 0.000 1.027 199 V CA -0.971 61.367 62.300 0.062 0.000 0.855 199 V CB 1.186 33.056 31.823 0.078 0.000 0.995 199 V HN 0.483 nan 8.190 nan 0.000 0.424 200 G N 2.439 111.246 108.800 0.012 0.000 2.531 200 G HA2 0.710 4.678 3.960 0.013 0.000 0.313 200 G HA3 0.710 4.678 3.960 0.013 0.000 0.313 200 G C -1.520 173.534 174.900 0.256 0.000 1.238 200 G CA -0.448 44.731 45.100 0.131 0.000 0.994 200 G HN 0.528 nan 8.290 nan 0.000 0.493 201 F N -0.603 119.345 119.950 -0.003 0.000 2.563 201 F HA 0.743 5.278 4.527 0.014 0.000 0.316 201 F C -0.864 174.560 175.800 -0.627 0.000 1.076 201 F CA -1.479 56.413 58.000 -0.181 0.000 0.921 201 F CB 1.913 40.903 39.000 -0.018 0.000 1.209 201 F HN 0.246 nan 8.300 nan 0.000 0.462 202 I N 7.015 126.534 120.570 -1.751 0.000 2.517 202 I HA 0.290 4.468 4.170 0.013 0.000 0.280 202 I C -2.607 172.567 176.117 -1.573 0.000 1.061 202 I CA -1.902 58.475 61.300 -1.540 0.000 1.091 202 I CB 1.969 39.365 38.000 -1.006 0.000 1.205 202 I HN 0.327 nan 8.210 nan 0.000 0.459 203 P HA 0.352 nan 4.420 nan 0.000 0.276 203 P C -0.790 176.161 177.300 -0.582 0.000 1.235 203 P CA 0.035 62.653 63.100 -0.803 0.000 0.772 203 P CB 1.828 33.036 31.700 -0.821 0.000 0.871 204 A N 2.087 124.667 122.820 -0.400 0.000 2.569 204 A HA 0.755 5.083 4.320 0.013 0.000 0.290 204 A C 0.583 178.059 177.584 -0.180 0.000 1.136 204 A CA -0.392 51.464 52.037 -0.302 0.000 0.710 204 A CB 0.800 19.589 19.000 -0.351 0.000 1.303 204 A HN 0.715 nan 8.150 nan 0.000 0.413 205 G N -1.173 107.546 108.800 -0.135 0.000 2.198 205 G HA2 0.321 4.288 3.960 0.013 0.000 0.257 205 G HA3 0.321 4.288 3.960 0.013 0.000 0.257 205 G C 1.215 176.092 174.900 -0.038 0.000 1.042 205 G CA 1.174 46.231 45.100 -0.072 0.000 0.791 205 G HN 2.782 nan 8.290 nan 0.000 0.502 206 G N -2.364 106.415 108.800 -0.034 0.000 2.925 206 G HA2 0.307 4.274 3.960 0.013 0.000 0.224 206 G HA3 0.307 4.274 3.960 0.013 0.000 0.224 206 G C -0.119 174.804 174.900 0.039 0.000 1.015 206 G CA 0.149 45.254 45.100 0.007 0.000 1.026 206 G HN 1.382 nan 8.290 nan 0.000 0.608 207 V N 1.151 121.074 119.914 0.015 0.000 2.405 207 V HA 0.395 4.523 4.120 0.013 0.000 0.264 207 V C 1.328 177.438 176.094 0.025 0.000 1.048 207 V CA 0.000 62.341 62.300 0.067 0.000 0.966 207 V CB 0.854 32.715 31.823 0.063 0.000 1.015 207 V HN 0.428 nan 8.190 nan 0.000 0.477 208 R N 2.041 122.564 120.500 0.038 0.000 2.310 208 R HA 0.153 4.501 4.340 0.013 0.000 0.199 208 R C 0.767 177.062 176.300 -0.008 0.000 0.891 208 R CA 0.566 56.672 56.100 0.008 0.000 1.060 208 R CB 0.899 31.211 30.300 0.020 0.000 1.188 208 R HN 0.767 nan 8.270 nan 0.000 0.607 209 T N -3.291 111.264 114.554 0.003 0.000 2.924 209 T HA 0.538 4.895 4.350 0.013 0.000 0.291 209 T C 1.019 175.699 174.700 -0.032 0.000 1.045 209 T CA -0.390 61.703 62.100 -0.012 0.000 1.015 209 T CB 2.294 71.165 68.868 0.005 0.000 1.103 209 T HN 0.017 nan 8.240 nan 0.000 0.496 210 A N 0.961 123.753 122.820 -0.046 0.000 1.978 210 A HA -0.061 4.267 4.320 0.013 0.000 0.220 210 A C 1.966 179.530 177.584 -0.034 0.000 1.170 210 A CA 1.800 53.800 52.037 -0.062 0.000 0.636 210 A CB -0.943 18.026 19.000 -0.051 0.000 0.810 210 A HN 0.918 nan 8.150 nan 0.000 0.448 211 E N -0.150 120.044 120.200 -0.010 0.000 2.112 211 E HA -0.065 4.292 4.350 0.013 0.000 0.190 211 E C 1.910 178.525 176.600 0.025 0.000 0.979 211 E CA 1.128 57.530 56.400 0.002 0.000 0.814 211 E CB -0.175 29.525 29.700 -0.001 0.000 0.762 211 E HN 0.749 nan 8.360 nan 0.000 0.460 212 E N 0.661 120.894 120.200 0.055 0.000 2.051 212 E HA -0.192 4.166 4.350 0.013 0.000 0.192 212 E C 2.100 178.861 176.600 0.269 0.000 0.991 212 E CA 1.053 57.533 56.400 0.134 0.000 0.799 212 E CB -0.202 29.627 29.700 0.215 0.000 0.748 212 E HN 0.275 nan 8.360 nan 0.000 0.449 213 A N 1.268 124.194 122.820 0.178 0.000 1.940 213 A HA -0.323 4.005 4.320 0.013 0.000 0.219 213 A C 2.134 179.841 177.584 0.205 0.000 1.176 213 A CA 1.942 54.044 52.037 0.108 0.000 0.631 213 A CB -0.612 18.157 19.000 -0.385 0.000 0.814 213 A HN 0.283 nan 8.150 nan 0.000 0.446 214 Q N -0.566 119.288 119.800 0.089 0.000 2.079 214 Q HA -0.199 4.149 4.340 0.013 0.000 0.200 214 Q C 2.267 178.316 176.000 0.082 0.000 0.974 214 Q CA 2.471 58.314 55.803 0.067 0.000 0.840 214 Q CB -0.350 28.400 28.738 0.020 0.000 0.898 214 Q HN 0.603 nan 8.270 nan 0.000 0.430 215 K N -0.169 120.263 120.400 0.053 0.000 2.057 215 K HA -0.162 4.166 4.320 0.013 0.000 0.206 215 K C 1.672 178.252 176.600 -0.034 0.000 1.050 215 K CA 1.539 57.804 56.287 -0.036 0.000 0.935 215 K CB -1.236 31.188 32.500 -0.126 0.000 0.715 215 K HN 0.424 nan 8.250 nan 0.000 0.439 216 Y N 0.730 121.157 120.300 0.213 0.000 2.181 216 Y HA -0.004 4.553 4.550 0.013 0.000 0.288 216 Y C 2.267 178.299 175.900 0.220 0.000 1.146 216 Y CA 1.449 59.729 58.100 0.300 0.000 1.164 216 Y CB -0.330 38.436 38.460 0.510 0.000 0.982 216 Y HN 0.058 nan 8.280 nan 0.000 0.515 217 L N -0.982 120.426 121.223 0.309 0.000 2.131 217 L HA -0.226 4.122 4.340 0.013 0.000 0.210 217 L C 2.610 179.512 176.870 0.053 0.000 1.092 217 L CA 0.929 55.796 54.840 0.044 0.000 0.759 217 L CB -0.710 41.385 42.059 0.060 0.000 0.903 217 L HN 0.248 nan 8.230 nan 0.000 0.435 218 A N 0.429 123.286 122.820 0.062 0.000 1.933 218 A HA -0.199 4.128 4.320 0.013 0.000 0.218 218 A C 2.158 179.747 177.584 0.009 0.000 1.175 218 A CA 1.547 53.597 52.037 0.022 0.000 0.628 218 A CB -0.610 18.390 19.000 -0.001 0.000 0.814 218 A HN 0.377 nan 8.150 nan 0.000 0.444 219 I N -0.240 120.345 120.570 0.025 0.000 2.179 219 I HA -0.274 3.904 4.170 0.013 0.000 0.242 219 I C 2.982 179.095 176.117 -0.006 0.000 1.088 219 I CA 1.050 62.343 61.300 -0.011 0.000 1.357 219 I CB -0.441 37.559 38.000 -0.001 0.000 1.051 219 I HN 0.343 nan 8.210 nan 0.000 0.409 220 A N 0.886 123.787 122.820 0.136 0.000 1.865 220 A HA -0.261 4.067 4.320 0.013 0.000 0.217 220 A C 1.980 179.673 177.584 0.182 0.000 1.191 220 A CA 2.278 54.491 52.037 0.293 0.000 0.623 220 A CB -0.740 18.522 19.000 0.438 0.000 0.826 220 A HN 0.365 nan 8.150 nan 0.000 0.444 221 D N -0.434 120.034 120.400 0.113 0.000 2.103 221 D HA -0.092 4.556 4.640 0.013 0.000 0.190 221 D C 2.308 178.592 176.300 -0.026 0.000 0.997 221 D CA 2.199 56.239 54.000 0.065 0.000 0.833 221 D CB -0.926 39.900 40.800 0.043 0.000 0.961 221 D HN 0.620 nan 8.370 nan 0.000 0.447 222 E N 1.284 121.442 120.200 -0.069 0.000 2.068 222 E HA -0.214 4.143 4.350 0.013 0.000 0.207 222 E C 2.364 178.817 176.600 -0.246 0.000 1.032 222 E CA 1.695 58.016 56.400 -0.133 0.000 0.839 222 E CB -1.111 28.512 29.700 -0.129 0.000 0.758 222 E HN 0.348 nan 8.360 nan 0.000 0.457 223 L N -2.318 118.652 121.223 -0.422 0.000 2.131 223 L HA 0.120 4.468 4.340 0.013 0.000 0.206 223 L C 2.213 178.489 176.870 -0.989 0.000 1.087 223 L CA 1.120 55.465 54.840 -0.825 0.000 0.767 223 L CB -0.003 41.273 42.059 -1.306 0.000 0.917 223 L HN 0.352 nan 8.230 nan 0.000 0.441 224 F N -0.660 119.123 119.950 -0.279 0.000 2.767 224 F HA 0.495 5.030 4.527 0.012 0.000 0.323 224 F C 1.109 176.840 175.800 -0.115 0.000 1.091 224 F CA -0.007 57.784 58.000 -0.349 0.000 1.192 224 F CB 0.321 38.755 39.000 -0.943 0.000 1.056 224 F HN 0.040 nan 8.300 nan 0.000 0.571 225 G N 0.576 109.412 108.800 0.060 0.000 2.619 225 G HA2 0.179 4.146 3.960 0.013 0.000 0.686 225 G HA3 0.179 4.146 3.960 0.013 0.000 0.686 225 G C 0.535 175.528 174.900 0.155 0.000 1.256 225 G CA -0.537 44.616 45.100 0.088 0.000 0.826 225 G HN 0.395 nan 8.290 nan 0.000 0.619 226 A N -0.622 122.262 122.820 0.107 0.000 2.066 226 A HA 0.179 4.507 4.320 0.013 0.000 0.218 226 A C 1.832 179.489 177.584 0.121 0.000 1.157 226 A CA 2.414 54.511 52.037 0.101 0.000 0.670 226 A CB -0.182 18.854 19.000 0.059 0.000 0.804 226 A HN 0.634 nan 8.150 nan 0.000 0.453 227 D N -2.128 118.353 120.400 0.136 0.000 2.323 227 D HA -0.043 4.605 4.640 0.013 0.000 0.209 227 D C 1.299 177.690 176.300 0.152 0.000 0.973 227 D CA 0.237 54.308 54.000 0.118 0.000 0.874 227 D CB -0.263 40.595 40.800 0.096 0.000 0.930 227 D HN 0.698 nan 8.370 nan 0.000 0.521 228 W N 2.111 123.428 121.300 0.028 0.000 2.358 228 W HA -0.050 4.618 4.660 0.012 0.000 0.303 228 W C 1.115 177.657 176.519 0.037 0.000 1.208 228 W CA 1.498 58.840 57.345 -0.006 0.000 1.274 228 W CB -0.118 29.379 29.460 0.062 0.000 1.138 228 W HN -0.106 nan 8.180 nan 0.000 0.515 229 A N 1.971 124.841 122.820 0.085 0.000 3.077 229 A HA 0.173 4.500 4.320 0.013 0.000 0.255 229 A C -0.227 177.319 177.584 -0.064 0.000 1.728 229 A CA 0.282 52.278 52.037 -0.068 0.000 1.383 229 A CB -1.721 17.252 19.000 -0.045 0.000 1.097 229 A HN 0.350 nan 8.150 nan 0.000 0.634 230 D N -0.071 120.266 120.400 -0.105 0.000 2.478 230 D HA 0.477 5.125 4.640 0.013 0.000 0.269 230 D C 1.237 177.529 176.300 -0.014 0.000 1.232 230 D CA -0.065 53.922 54.000 -0.022 0.000 1.059 230 D CB 0.490 41.293 40.800 0.005 0.000 1.104 230 D HN 0.065 nan 8.370 nan 0.000 0.566 231 A N -0.257 122.572 122.820 0.014 0.000 1.908 231 A HA -0.217 4.111 4.320 0.013 0.000 0.218 231 A C 2.138 179.726 177.584 0.006 0.000 1.181 231 A CA 2.283 54.336 52.037 0.026 0.000 0.627 231 A CB -0.783 18.252 19.000 0.059 0.000 0.818 231 A HN 0.518 nan 8.150 nan 0.000 0.445 232 R N -0.520 119.955 120.500 -0.040 0.000 2.115 232 R HA -0.117 4.231 4.340 0.013 0.000 0.230 232 R C 1.140 177.230 176.300 -0.350 0.000 1.111 232 R CA 2.059 58.066 56.100 -0.154 0.000 0.976 232 R CB -0.661 29.476 30.300 -0.272 0.000 0.870 232 R HN 0.690 nan 8.270 nan 0.000 0.445 233 H N -2.945 115.969 119.070 -0.260 0.000 2.652 233 H HA 0.290 4.854 4.556 0.013 0.000 0.274 233 H C -1.049 174.013 175.328 -0.443 0.000 1.021 233 H CA 0.168 55.889 56.048 -0.545 0.000 1.187 233 H CB 0.477 29.431 29.762 -1.347 0.000 1.505 233 H HN 0.054 nan 8.280 nan 0.000 0.530 234 Y N 0.280 120.408 120.300 -0.287 0.000 2.480 234 Y HA 0.577 5.135 4.550 0.013 0.000 0.329 234 Y C -1.576 174.093 175.900 -0.386 0.000 1.127 234 Y CA -1.112 56.818 58.100 -0.284 0.000 1.037 234 Y CB 1.309 39.644 38.460 -0.209 0.000 1.320 234 Y HN 0.039 nan 8.280 nan 0.000 0.446 235 A N 3.756 126.160 122.820 -0.695 0.000 2.606 235 A HA 0.792 5.120 4.320 0.013 0.000 0.293 235 A C -2.328 174.736 177.584 -0.868 0.000 1.082 235 A CA -0.632 50.977 52.037 -0.712 0.000 0.685 235 A CB 0.988 19.173 19.000 -1.357 0.000 1.284 235 A HN 0.506 nan 8.150 nan 0.000 0.408 236 F N 0.916 120.616 119.950 -0.417 0.000 2.411 236 F HA 0.519 5.053 4.527 0.012 0.000 0.352 236 F C 1.178 176.721 175.800 -0.429 0.000 1.123 236 F CA -0.120 57.662 58.000 -0.364 0.000 1.044 236 F CB 2.123 41.019 39.000 -0.173 0.000 1.135 236 F HN 0.673 nan 8.300 nan 0.000 0.461 237 G N 2.747 111.337 108.800 -0.350 0.000 2.639 237 G HA2 0.577 4.545 3.960 0.013 0.000 0.312 237 G HA3 0.577 4.545 3.960 0.013 0.000 0.312 237 G C -0.669 174.111 174.900 -0.200 0.000 0.911 237 G CA -0.125 44.768 45.100 -0.346 0.000 1.410 237 G HN 0.874 nan 8.290 nan 0.000 0.469 238 A N 1.705 124.460 122.820 -0.108 0.000 2.612 238 A HA 0.823 5.151 4.320 0.013 0.000 0.293 238 A C 0.497 178.064 177.584 -0.029 0.000 1.075 238 A CA 0.179 52.182 52.037 -0.056 0.000 0.680 238 A CB 1.060 20.043 19.000 -0.027 0.000 1.279 238 A HN 1.025 nan 8.150 nan 0.000 0.411 239 S N -0.211 115.477 115.700 -0.021 0.000 3.200 239 S HA 0.063 4.540 4.470 0.013 0.000 0.209 239 S C 1.690 176.282 174.600 -0.014 0.000 0.869 239 S CA 0.983 59.178 58.200 -0.008 0.000 0.820 239 S CB -0.827 62.374 63.200 0.002 0.000 0.834 239 S HN 1.482 nan 8.310 nan 0.000 0.622 240 S N 2.787 118.480 115.700 -0.013 0.000 2.447 240 S HA 0.055 4.533 4.470 0.013 0.000 0.233 240 S C 1.763 176.348 174.600 -0.025 0.000 1.006 240 S CA 0.735 58.927 58.200 -0.013 0.000 0.957 240 S CB -0.785 62.411 63.200 -0.006 0.000 0.773 240 S HN 0.291 nan 8.310 nan 0.000 0.507 241 L N 1.458 122.659 121.223 -0.037 0.000 2.051 241 L HA -0.110 4.238 4.340 0.013 0.000 0.214 241 L C 2.173 179.001 176.870 -0.071 0.000 1.076 241 L CA 1.634 56.434 54.840 -0.066 0.000 0.758 241 L CB -0.991 41.007 42.059 -0.101 0.000 0.890 241 L HN 0.389 nan 8.230 nan 0.000 0.433 242 L N -0.120 121.071 121.223 -0.053 0.000 2.012 242 L HA -0.155 4.192 4.340 0.013 0.000 0.210 242 L C 2.557 179.405 176.870 -0.036 0.000 1.073 242 L CA 2.257 57.070 54.840 -0.045 0.000 0.748 242 L CB -1.293 40.752 42.059 -0.024 0.000 0.891 242 L HN 0.319 nan 8.230 nan 0.000 0.431 243 A N -1.505 121.300 122.820 -0.026 0.000 1.917 243 A HA -0.284 4.043 4.320 0.013 0.000 0.219 243 A C 2.561 180.130 177.584 -0.025 0.000 1.182 243 A CA 2.256 54.281 52.037 -0.021 0.000 0.633 243 A CB -1.248 17.744 19.000 -0.014 0.000 0.819 243 A HN 0.590 nan 8.150 nan 0.000 0.448 244 S N -0.686 114.994 115.700 -0.032 0.000 2.383 244 S HA -0.050 4.428 4.470 0.013 0.000 0.227 244 S C 1.907 176.481 174.600 -0.043 0.000 1.026 244 S CA 1.267 59.447 58.200 -0.034 0.000 0.981 244 S CB -0.483 62.696 63.200 -0.035 0.000 0.818 244 S HN 0.490 nan 8.310 nan 0.000 0.472 245 L N 0.757 121.945 121.223 -0.058 0.000 2.093 245 L HA -0.008 4.340 4.340 0.013 0.000 0.208 245 L C 2.449 179.294 176.870 -0.042 0.000 1.085 245 L CA 0.908 55.709 54.840 -0.065 0.000 0.755 245 L CB -0.513 41.491 42.059 -0.092 0.000 0.904 245 L HN 0.331 nan 8.230 nan 0.000 0.435 246 L N -0.094 121.109 121.223 -0.033 0.000 2.027 246 L HA -0.217 4.131 4.340 0.013 0.000 0.206 246 L C 2.682 179.540 176.870 -0.019 0.000 1.074 246 L CA 1.219 56.046 54.840 -0.022 0.000 0.745 246 L CB -0.466 41.583 42.059 -0.017 0.000 0.898 246 L HN 0.228 nan 8.230 nan 0.000 0.433 247 K N 0.720 121.108 120.400 -0.019 0.000 2.000 247 K HA -0.263 4.065 4.320 0.013 0.000 0.218 247 K C 2.086 178.676 176.600 -0.016 0.000 1.053 247 K CA 1.973 58.250 56.287 -0.016 0.000 0.946 247 K CB -0.328 32.163 32.500 -0.015 0.000 0.723 247 K HN 0.236 nan 8.250 nan 0.000 0.446 248 A N 0.680 123.487 122.820 -0.021 0.000 2.032 248 A HA -0.071 4.256 4.320 0.013 0.000 0.221 248 A C 1.156 178.730 177.584 -0.017 0.000 1.165 248 A CA 1.221 53.246 52.037 -0.020 0.000 0.645 248 A CB -0.574 18.411 19.000 -0.026 0.000 0.807 248 A HN 0.301 nan 8.150 nan 0.000 0.453 249 L N 0.000 121.212 121.223 -0.018 0.000 2.949 249 L HA 0.000 4.348 4.340 0.013 0.000 0.249 249 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 249 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502