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 1vow_1_G DATA FIRST_RESID 2 DATA SEQUENCE QQLKTKYNDQ VRPALMQQFG YSSVMAVPRI EKIVVNEGLG SSKEDSKAID DATA SEQUENCE KAAKELALIT LQKPIITKAK KSISNFKLRQ GMPVGIKVTL RGERMYVFLE DATA SEQUENCE KLINIGLPRI RDFRGINPNA FDGRGNYNLG IKEQLIFPEI TYDMVDKTRG DATA SEQUENCE MDITIVTTAK TDEEARALLQ SMGLPFRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.975 176.000 -0.041 0.000 1.003 2 Q CA 0.000 55.780 55.803 -0.039 0.000 1.022 2 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 3 Q N 0.118 119.910 119.800 -0.013 0.000 1.910 3 Q HA -0.301 4.039 4.340 -0.000 0.000 0.230 3 Q C 1.659 177.661 176.000 0.002 0.000 2.776 3 Q CA 2.758 58.564 55.803 0.004 0.000 0.431 3 Q CB -1.464 27.290 28.738 0.027 0.000 0.683 3 Q HN 0.421 nan 8.270 nan 0.000 0.511 4 L N 0.241 121.467 121.223 0.006 0.000 2.221 4 L HA -0.029 4.311 4.340 -0.000 0.000 0.202 4 L C 2.253 179.068 176.870 -0.092 0.000 1.074 4 L CA 1.433 56.284 54.840 0.019 0.000 0.795 4 L CB -0.136 41.982 42.059 0.099 0.000 0.960 4 L HN 0.204 nan 8.230 nan 0.000 0.458 5 K N 0.286 120.472 120.400 -0.357 0.000 2.173 5 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 5 K C 1.625 178.127 176.600 -0.163 0.000 1.046 5 K CA 2.624 58.427 56.287 -0.806 0.000 0.929 5 K CB -0.859 31.131 32.500 -0.850 0.000 0.720 5 K HN 0.539 nan 8.250 nan 0.000 0.453 6 T N -2.124 112.380 114.554 -0.084 0.000 2.978 6 T HA 0.059 4.409 4.350 -0.000 0.000 0.262 6 T C 1.447 176.158 174.700 0.019 0.000 1.063 6 T CA 0.649 62.738 62.100 -0.017 0.000 1.140 6 T CB -0.114 68.741 68.868 -0.021 0.000 0.886 6 T HN 0.008 nan 8.240 nan 0.000 0.470 7 K N 0.473 120.894 120.400 0.035 0.000 2.627 7 K HA 0.264 4.584 4.320 -0.000 0.000 0.212 7 K C 0.371 177.039 176.600 0.113 0.000 1.041 7 K CA -0.312 56.006 56.287 0.051 0.000 1.205 7 K CB -0.553 31.974 32.500 0.047 0.000 0.936 7 K HN 0.661 nan 8.250 nan 0.000 0.489 8 Y N -1.894 118.360 120.300 -0.075 0.000 2.450 8 Y HA 0.148 4.698 4.550 -0.000 0.000 0.279 8 Y C 1.167 177.018 175.900 -0.082 0.000 1.106 8 Y CA 0.171 58.228 58.100 -0.072 0.000 1.143 8 Y CB 0.123 38.511 38.460 -0.120 0.000 1.328 8 Y HN 0.166 nan 8.280 nan 0.000 0.553 9 N N 0.750 119.446 118.700 -0.007 0.000 2.402 9 N HA -0.055 4.685 4.740 -0.000 0.000 0.174 9 N C 0.413 175.872 175.510 -0.085 0.000 1.027 9 N CA 1.831 54.826 53.050 -0.090 0.000 0.891 9 N CB -0.025 38.453 38.487 -0.016 0.000 1.016 9 N HN 0.615 nan 8.380 nan 0.000 0.439 10 D N -1.771 118.601 120.400 -0.047 0.000 2.500 10 D HA 0.024 4.664 4.640 -0.000 0.000 0.218 10 D C 1.626 177.908 176.300 -0.031 0.000 1.140 10 D CA -0.141 53.836 54.000 -0.039 0.000 0.830 10 D CB 0.110 40.896 40.800 -0.024 0.000 1.055 10 D HN 0.069 nan 8.370 nan 0.000 0.512 11 Q N 0.961 120.747 119.800 -0.023 0.000 2.363 11 Q HA 0.074 4.414 4.340 -0.000 0.000 0.192 11 Q C 0.754 176.739 176.000 -0.025 0.000 0.994 11 Q CA 1.171 56.967 55.803 -0.011 0.000 0.848 11 Q CB 0.363 29.108 28.738 0.013 0.000 0.987 11 Q HN 0.199 nan 8.270 nan 0.000 0.559 12 V N 0.917 120.818 119.914 -0.022 0.000 2.052 12 V HA 0.401 4.521 4.120 -0.000 0.000 0.281 12 V C 0.659 176.678 176.094 -0.126 0.000 1.668 12 V CA 0.269 62.543 62.300 -0.043 0.000 1.621 12 V CB -0.010 31.816 31.823 0.006 0.000 1.488 12 V HN 0.315 nan 8.190 nan 0.000 0.513 13 R N 2.046 122.476 120.500 -0.117 0.000 3.246 13 R HA 0.290 4.630 4.340 -0.000 0.000 0.144 13 R C -1.377 174.872 176.300 -0.085 0.000 0.772 13 R CA 0.476 56.485 56.100 -0.151 0.000 1.364 13 R CB -0.208 29.976 30.300 -0.193 0.000 1.665 13 R HN 0.453 nan 8.270 nan 0.000 0.520 14 P HA 0.168 nan 4.420 nan 0.000 0.219 14 P C 0.744 178.029 177.300 -0.025 0.000 1.154 14 P CA 1.617 64.694 63.100 -0.038 0.000 0.826 14 P CB 0.127 31.807 31.700 -0.034 0.000 0.795 15 A N 0.225 123.030 122.820 -0.025 0.000 1.940 15 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 15 A C 2.153 179.738 177.584 0.001 0.000 1.190 15 A CA 1.814 53.843 52.037 -0.014 0.000 0.647 15 A CB -1.831 17.158 19.000 -0.018 0.000 0.821 15 A HN 0.124 nan 8.150 nan 0.000 0.457 16 L N -2.152 119.071 121.223 0.001 0.000 2.042 16 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 16 L C 2.677 179.584 176.870 0.063 0.000 1.076 16 L CA 1.713 56.573 54.840 0.033 0.000 0.749 16 L CB -0.453 41.621 42.059 0.025 0.000 0.893 16 L HN 0.333 nan 8.230 nan 0.000 0.432 17 M N -1.207 118.413 119.600 0.033 0.000 2.419 17 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 17 M C 2.106 178.402 176.300 -0.006 0.000 1.082 17 M CA 1.290 56.602 55.300 0.019 0.000 1.119 17 M CB -0.402 32.196 32.600 -0.003 0.000 1.398 17 M HN 0.036 nan 8.290 nan 0.000 0.453 18 Q N -0.222 119.578 119.800 0.001 0.000 2.167 18 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 18 Q C 2.142 178.150 176.000 0.014 0.000 0.970 18 Q CA 1.344 57.145 55.803 -0.005 0.000 0.855 18 Q CB -0.182 28.553 28.738 -0.004 0.000 0.911 18 Q HN 0.557 nan 8.270 nan 0.000 0.438 19 Q N -0.976 118.852 119.800 0.046 0.000 2.013 19 Q HA -0.015 4.325 4.340 -0.000 0.000 0.195 19 Q C -0.538 175.564 176.000 0.170 0.000 0.974 19 Q CA 0.894 56.750 55.803 0.088 0.000 0.826 19 Q CB 0.370 29.162 28.738 0.089 0.000 0.895 19 Q HN 0.284 nan 8.270 nan 0.000 0.448 20 F N -0.031 119.923 119.950 0.005 0.000 2.749 20 F HA 0.468 4.995 4.527 -0.000 0.000 0.339 20 F C 0.189 176.005 175.800 0.026 0.000 1.211 20 F CA -0.352 57.652 58.000 0.006 0.000 1.099 20 F CB 1.054 40.054 39.000 -0.001 0.000 1.359 20 F HN 0.216 nan 8.300 nan 0.000 0.549 21 G N 3.376 112.090 108.800 -0.143 0.000 2.335 21 G HA2 0.178 4.138 3.960 -0.000 0.000 0.285 21 G HA3 0.178 4.138 3.960 -0.000 0.000 0.285 21 G C -1.701 173.328 174.900 0.215 0.000 1.448 21 G CA 0.344 45.445 45.100 0.002 0.000 1.070 21 G HN 0.845 nan 8.290 nan 0.000 0.564 22 Y N -3.150 117.168 120.300 0.030 0.000 2.638 22 Y HA 0.255 4.805 4.550 -0.000 0.000 0.334 22 Y C 0.976 176.891 175.900 0.026 0.000 1.182 22 Y CA -0.464 57.679 58.100 0.072 0.000 1.102 22 Y CB 0.785 39.287 38.460 0.069 0.000 1.343 22 Y HN 0.434 nan 8.280 nan 0.000 0.463 23 S N 1.479 117.387 115.700 0.346 0.000 2.626 23 S HA 0.005 4.475 4.470 -0.000 0.000 0.245 23 S C -0.321 174.393 174.600 0.189 0.000 0.973 23 S CA 1.140 59.471 58.200 0.218 0.000 0.959 23 S CB -0.510 62.788 63.200 0.163 0.000 0.762 23 S HN 0.416 nan 8.310 nan 0.000 0.539 24 S N -0.447 115.368 115.700 0.191 0.000 2.537 24 S HA 0.266 4.736 4.470 -0.000 0.000 0.270 24 S C 0.220 174.831 174.600 0.017 0.000 1.142 24 S CA -0.909 57.331 58.200 0.068 0.000 0.870 24 S CB 2.037 65.252 63.200 0.025 0.000 1.112 24 S HN 0.151 nan 8.310 nan 0.000 0.466 25 V N -0.553 119.359 119.914 -0.003 0.000 3.416 25 V HA 0.454 4.574 4.120 -0.000 0.000 0.334 25 V C 0.294 176.362 176.094 -0.043 0.000 1.271 25 V CA 0.604 62.891 62.300 -0.021 0.000 1.274 25 V CB -1.244 30.569 31.823 -0.016 0.000 1.153 25 V HN 0.874 nan 8.190 nan 0.000 0.433 26 M N -0.782 118.783 119.600 -0.059 0.000 3.011 26 M HA 0.436 4.916 4.480 -0.000 0.000 0.478 26 M C 1.568 177.794 176.300 -0.123 0.000 1.360 26 M CA 0.581 55.836 55.300 -0.075 0.000 0.835 26 M CB 0.797 33.368 32.600 -0.047 0.000 1.749 26 M HN 0.268 nan 8.290 nan 0.000 0.594 27 A N 0.630 123.350 122.820 -0.168 0.000 1.930 27 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 27 A C 1.096 178.461 177.584 -0.364 0.000 1.175 27 A CA 1.107 52.919 52.037 -0.374 0.000 0.627 27 A CB -0.743 17.956 19.000 -0.500 0.000 0.815 27 A HN 0.419 nan 8.150 nan 0.000 0.443 28 V N -1.983 117.802 119.914 -0.215 0.000 3.061 28 V HA 0.231 4.351 4.120 -0.000 0.000 0.306 28 V C -2.273 173.737 176.094 -0.140 0.000 1.118 28 V CA -1.744 60.461 62.300 -0.159 0.000 1.231 28 V CB -0.312 31.429 31.823 -0.137 0.000 0.956 28 V HN 0.361 nan 8.190 nan 0.000 0.499 29 P HA 0.323 nan 4.420 nan 0.000 0.271 29 P C -0.813 176.477 177.300 -0.017 0.000 1.216 29 P CA -0.099 62.974 63.100 -0.044 0.000 0.776 29 P CB 0.915 32.610 31.700 -0.008 0.000 0.881 30 R N 1.709 122.235 120.500 0.044 0.000 2.944 30 R HA 0.532 4.872 4.340 -0.000 0.000 0.233 30 R C 0.054 176.479 176.300 0.207 0.000 1.346 30 R CA -1.136 55.053 56.100 0.149 0.000 1.082 30 R CB -0.091 30.281 30.300 0.120 0.000 1.434 30 R HN 0.376 nan 8.270 nan 0.000 0.510 31 I N 1.941 122.677 120.570 0.278 0.000 2.472 31 I HA -0.016 4.154 4.170 -0.000 0.000 0.305 31 I C 1.033 177.197 176.117 0.078 0.000 1.196 31 I CA 0.618 62.010 61.300 0.153 0.000 1.613 31 I CB -0.580 37.456 38.000 0.060 0.000 1.501 31 I HN 0.615 nan 8.210 nan 0.000 0.754 32 E N 6.256 126.496 120.200 0.067 0.000 1.987 32 E HA -0.086 4.264 4.350 -0.000 0.000 0.200 32 E C 0.057 176.669 176.600 0.019 0.000 0.990 32 E CA 1.125 57.549 56.400 0.041 0.000 0.859 32 E CB 0.318 30.042 29.700 0.040 0.000 0.805 32 E HN 0.578 nan 8.360 nan 0.000 0.499 33 K N -0.049 120.361 120.400 0.016 0.000 2.328 33 K HA 0.301 4.621 4.320 -0.000 0.000 0.246 33 K C 0.651 177.248 176.600 -0.005 0.000 0.955 33 K CA -0.613 55.674 56.287 0.000 0.000 0.817 33 K CB 2.180 34.682 32.500 0.004 0.000 1.208 33 K HN 0.240 nan 8.250 nan 0.000 0.432 34 I N -1.489 119.068 120.570 -0.022 0.000 4.061 34 I HA 0.138 4.308 4.170 -0.000 0.000 0.254 34 I C 0.810 176.918 176.117 -0.016 0.000 1.038 34 I CA -0.285 61.000 61.300 -0.025 0.000 1.945 34 I CB -1.012 36.950 38.000 -0.063 0.000 1.592 34 I HN 0.443 nan 8.210 nan 0.000 0.449 35 V N 0.854 120.750 119.914 -0.030 0.000 3.815 35 V HA -0.280 3.840 4.120 -0.000 0.000 0.536 35 V C 1.261 177.354 176.094 -0.002 0.000 0.853 35 V CA 2.091 64.378 62.300 -0.022 0.000 2.198 35 V CB -1.235 30.579 31.823 -0.016 0.000 2.406 35 V HN 0.701 nan 8.190 nan 0.000 0.511 36 V N -4.761 115.155 119.914 0.005 0.000 3.219 36 V HA 0.454 4.574 4.120 -0.000 0.000 0.214 36 V C 0.302 176.405 176.094 0.015 0.000 1.433 36 V CA 0.641 62.955 62.300 0.023 0.000 1.301 36 V CB 0.140 31.987 31.823 0.040 0.000 1.160 36 V HN 1.614 nan 8.190 nan 0.000 0.505 37 N N 1.746 120.449 118.700 0.006 0.000 4.066 37 N HA -0.143 4.597 4.740 -0.000 0.000 0.315 37 N C -0.332 175.179 175.510 0.002 0.000 2.196 37 N CA 1.412 54.462 53.050 -0.001 0.000 2.981 37 N CB -0.441 38.041 38.487 -0.008 0.000 0.306 37 N HN 0.983 nan 8.380 nan 0.000 0.757 38 E N -0.034 120.165 120.200 -0.001 0.000 1.228 38 E HA 0.467 4.817 4.350 -0.000 0.000 0.132 38 E C -0.747 175.848 176.600 -0.008 0.000 2.147 38 E CA -0.011 56.389 56.400 -0.002 0.000 1.269 38 E CB 0.004 29.709 29.700 0.009 0.000 1.404 38 E HN 1.094 nan 8.360 nan 0.000 0.777 39 G N 1.496 110.293 108.800 -0.006 0.000 2.547 39 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.226 39 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.226 39 G C -0.317 174.571 174.900 -0.020 0.000 0.871 39 G CA 0.459 45.553 45.100 -0.011 0.000 1.142 39 G HN 0.253 nan 8.290 nan 0.000 0.362 40 L N 2.533 123.743 121.223 -0.022 0.000 2.939 40 L HA 0.552 4.892 4.340 -0.000 0.000 0.239 40 L C 1.432 178.279 176.870 -0.039 0.000 1.325 40 L CA 1.261 56.081 54.840 -0.033 0.000 1.170 40 L CB -0.746 41.295 42.059 -0.029 0.000 1.538 40 L HN 2.203 nan 8.230 nan 0.000 0.452 41 G N -0.289 108.489 108.800 -0.036 0.000 2.785 41 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.685 41 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.685 41 G C -0.125 174.762 174.900 -0.021 0.000 1.480 41 G CA -0.127 44.952 45.100 -0.035 0.000 0.915 41 G HN 0.550 nan 8.290 nan 0.000 0.576 42 S N 0.538 116.231 115.700 -0.012 0.000 2.670 42 S HA 0.421 4.891 4.470 -0.000 0.000 0.328 42 S C 1.530 176.128 174.600 -0.003 0.000 1.179 42 S CA 0.868 59.065 58.200 -0.005 0.000 1.194 42 S CB 0.314 63.514 63.200 0.001 0.000 1.359 42 S HN 1.601 nan 8.310 nan 0.000 0.555 43 S N 4.482 120.178 115.700 -0.006 0.000 2.297 43 S HA 0.184 4.654 4.470 -0.000 0.000 0.200 43 S C 0.182 174.781 174.600 -0.001 0.000 1.011 43 S CA 0.167 58.365 58.200 -0.004 0.000 0.938 43 S CB -0.183 63.012 63.200 -0.009 0.000 0.924 43 S HN 0.721 nan 8.310 nan 0.000 0.504 44 K N 2.869 123.267 120.400 -0.004 0.000 2.402 44 K HA 0.128 4.448 4.320 -0.000 0.000 0.279 44 K C 0.131 176.730 176.600 -0.001 0.000 1.082 44 K CA 0.527 56.812 56.287 -0.004 0.000 1.080 44 K CB -0.371 32.125 32.500 -0.007 0.000 0.899 44 K HN 0.596 nan 8.250 nan 0.000 0.469 45 E N 1.879 122.079 120.200 0.001 0.000 8.380 45 E HA -0.194 4.156 4.350 -0.000 0.000 0.467 45 E C -0.787 175.816 176.600 0.004 0.000 0.976 45 E CA 0.845 57.246 56.400 0.002 0.000 1.699 45 E CB 0.046 29.746 29.700 0.000 0.000 0.997 45 E HN 0.773 nan 8.360 nan 0.000 0.265 46 D N 2.724 123.127 120.400 0.006 0.000 2.941 46 D HA 0.103 4.743 4.640 -0.000 0.000 0.236 46 D C -0.791 175.512 176.300 0.006 0.000 1.147 46 D CA 0.608 54.613 54.000 0.008 0.000 0.975 46 D CB -0.953 39.852 40.800 0.009 0.000 1.162 46 D HN 0.592 nan 8.370 nan 0.000 0.444 47 S N 0.263 115.966 115.700 0.005 0.000 3.734 47 S HA -0.161 4.309 4.470 -0.000 0.000 0.531 47 S C 0.453 175.054 174.600 0.002 0.000 0.757 47 S CA 0.622 58.824 58.200 0.003 0.000 1.388 47 S CB -1.299 61.903 63.200 0.004 0.000 0.878 47 S HN 0.753 nan 8.310 nan 0.000 0.735 48 K N -0.899 119.502 120.400 0.001 0.000 2.084 48 K HA 0.321 4.641 4.320 -0.000 0.000 0.146 48 K C 0.918 177.517 176.600 -0.001 0.000 2.005 48 K CA 0.519 56.806 56.287 -0.000 0.000 1.016 48 K CB -0.449 32.051 32.500 0.000 0.000 1.999 48 K HN 0.594 nan 8.250 nan 0.000 0.451 49 A N 0.967 123.786 122.820 -0.002 0.000 2.456 49 A HA 0.258 4.578 4.320 -0.000 0.000 0.237 49 A C 1.436 179.018 177.584 -0.004 0.000 1.217 49 A CA -0.189 51.846 52.037 -0.003 0.000 0.962 49 A CB -0.212 18.785 19.000 -0.004 0.000 1.079 49 A HN 0.328 nan 8.150 nan 0.000 0.536 50 I N -2.899 117.669 120.570 -0.003 0.000 3.001 50 I HA -0.069 4.101 4.170 -0.000 0.000 0.268 50 I C 0.996 177.111 176.117 -0.003 0.000 1.267 50 I CA 0.998 62.296 61.300 -0.003 0.000 1.472 50 I CB -0.340 37.659 38.000 -0.003 0.000 1.089 50 I HN -0.020 nan 8.210 nan 0.000 0.468 51 D N 2.183 122.582 120.400 -0.002 0.000 2.218 51 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 51 D C 1.418 177.717 176.300 -0.001 0.000 0.976 51 D CA 1.244 55.243 54.000 -0.001 0.000 0.853 51 D CB 0.065 40.864 40.800 -0.001 0.000 0.939 51 D HN 0.256 nan 8.370 nan 0.000 0.481 52 K N 0.001 120.399 120.400 -0.003 0.000 2.862 52 K HA 0.284 4.604 4.320 -0.000 0.000 0.229 52 K C -0.079 176.518 176.600 -0.005 0.000 1.107 52 K CA -0.153 56.131 56.287 -0.005 0.000 1.222 52 K CB -0.130 32.365 32.500 -0.008 0.000 1.067 52 K HN -0.041 nan 8.250 nan 0.000 0.464 53 A N -1.466 121.354 122.820 -0.001 0.000 2.487 53 A HA 0.375 4.695 4.320 -0.000 0.000 0.192 53 A C 1.073 178.659 177.584 0.004 0.000 1.709 53 A CA 0.271 52.309 52.037 0.000 0.000 1.105 53 A CB -0.411 18.587 19.000 -0.004 0.000 1.081 53 A HN 0.267 nan 8.150 nan 0.000 0.445 54 A N 1.151 123.973 122.820 0.004 0.000 1.896 54 A HA 0.218 4.538 4.320 -0.000 0.000 0.213 54 A C 1.743 179.331 177.584 0.007 0.000 1.306 54 A CA 1.294 53.333 52.037 0.004 0.000 0.626 54 A CB -0.404 18.597 19.000 0.001 0.000 0.994 54 A HN 0.273 nan 8.150 nan 0.000 0.475 55 K N 0.156 120.560 120.400 0.007 0.000 2.281 55 K HA -0.158 4.162 4.320 -0.000 0.000 0.203 55 K C 1.488 178.098 176.600 0.017 0.000 1.046 55 K CA 1.504 57.796 56.287 0.009 0.000 0.938 55 K CB -0.135 32.370 32.500 0.007 0.000 0.737 55 K HN 0.391 nan 8.250 nan 0.000 0.458 56 E N 0.789 121.001 120.200 0.019 0.000 2.401 56 E HA -0.148 4.202 4.350 -0.000 0.000 0.199 56 E C 1.496 178.122 176.600 0.042 0.000 1.023 56 E CA 0.367 56.786 56.400 0.032 0.000 0.859 56 E CB -0.042 29.673 29.700 0.025 0.000 0.780 56 E HN 0.146 nan 8.360 nan 0.000 0.523 57 L N -0.185 121.057 121.223 0.032 0.000 2.095 57 L HA 0.101 4.441 4.340 -0.000 0.000 0.204 57 L C 1.293 178.189 176.870 0.043 0.000 1.080 57 L CA 1.340 56.202 54.840 0.036 0.000 0.759 57 L CB -0.286 41.786 42.059 0.022 0.000 0.914 57 L HN 0.015 nan 8.230 nan 0.000 0.439 58 A N -0.163 122.675 122.820 0.030 0.000 3.117 58 A HA 0.274 4.594 4.320 -0.000 0.000 0.255 58 A C 0.337 177.937 177.584 0.027 0.000 1.583 58 A CA -0.223 51.829 52.037 0.025 0.000 1.234 58 A CB -1.088 17.918 19.000 0.010 0.000 1.076 58 A HN 0.281 nan 8.150 nan 0.000 0.653 59 L N 0.556 121.805 121.223 0.043 0.000 2.783 59 L HA 0.551 4.891 4.340 -0.000 0.000 0.235 59 L C 0.201 177.066 176.870 -0.007 0.000 1.260 59 L CA 0.227 55.092 54.840 0.042 0.000 1.184 59 L CB 0.026 42.140 42.059 0.091 0.000 1.472 59 L HN 0.449 nan 8.230 nan 0.000 0.426 60 I N -1.499 119.040 120.570 -0.050 0.000 5.321 60 I HA 0.133 4.303 4.170 -0.000 0.000 0.379 60 I C -0.003 176.077 176.117 -0.061 0.000 0.925 60 I CA 0.923 62.121 61.300 -0.169 0.000 1.664 60 I CB 0.150 38.057 38.000 -0.155 0.000 2.602 60 I HN 0.327 nan 8.210 nan 0.000 0.841 61 T N 0.106 114.664 114.554 0.007 0.000 2.648 61 T HA 0.647 4.997 4.350 -0.000 0.000 0.304 61 T C -2.096 172.604 174.700 -0.001 0.000 1.312 61 T CA -0.469 61.640 62.100 0.015 0.000 1.023 61 T CB 0.812 69.708 68.868 0.046 0.000 1.612 61 T HN 0.014 nan 8.240 nan 0.000 0.487 62 L N 2.023 123.239 121.223 -0.011 0.000 2.381 62 L HA 0.652 4.992 4.340 -0.000 0.000 0.274 62 L C -0.059 176.797 176.870 -0.025 0.000 0.988 62 L CA -0.430 54.402 54.840 -0.014 0.000 0.824 62 L CB 1.809 43.860 42.059 -0.013 0.000 1.263 62 L HN 0.698 nan 8.230 nan 0.000 0.410 63 Q N 2.909 122.695 119.800 -0.024 0.000 2.010 63 Q HA 0.020 4.360 4.340 -0.000 0.000 0.219 63 Q C -0.751 175.234 176.000 -0.024 0.000 0.811 63 Q CA -0.251 55.533 55.803 -0.031 0.000 0.959 63 Q CB 0.900 29.608 28.738 -0.050 0.000 1.297 63 Q HN 0.698 nan 8.270 nan 0.000 0.385 64 K N -0.241 120.149 120.400 -0.016 0.000 4.748 64 K HA -0.180 4.140 4.320 -0.000 0.000 0.277 64 K C -2.653 173.940 176.600 -0.012 0.000 0.718 64 K CA 0.284 56.564 56.287 -0.012 0.000 0.750 64 K CB -1.344 31.150 32.500 -0.011 0.000 2.012 64 K HN -0.003 nan 8.250 nan 0.000 0.392 65 P HA 0.024 nan 4.420 nan 0.000 0.269 65 P C 0.591 177.887 177.300 -0.008 0.000 1.209 65 P CA -0.398 62.696 63.100 -0.010 0.000 0.776 65 P CB 0.452 32.149 31.700 -0.006 0.000 0.876 66 I N 2.269 122.834 120.570 -0.008 0.000 3.976 66 I HA 0.117 4.287 4.170 -0.000 0.000 0.337 66 I C 1.451 177.565 176.117 -0.006 0.000 1.359 66 I CA -0.238 61.058 61.300 -0.007 0.000 1.098 66 I CB -1.158 36.838 38.000 -0.007 0.000 1.027 66 I HN 0.357 nan 8.210 nan 0.000 0.394 67 I N 0.422 120.989 120.570 -0.006 0.000 3.832 67 I HA -0.468 3.702 4.170 -0.000 0.000 0.153 67 I C 0.948 177.061 176.117 -0.006 0.000 0.360 67 I CA 1.577 62.874 61.300 -0.005 0.000 1.243 67 I CB -1.096 36.902 38.000 -0.004 0.000 1.088 67 I HN 0.573 nan 8.210 nan 0.000 0.223 68 T N -1.533 113.018 114.554 -0.006 0.000 0.541 68 T HA -0.302 4.048 4.350 -0.000 0.000 0.774 68 T C -0.083 174.615 174.700 -0.004 0.000 0.992 68 T CA 1.227 63.324 62.100 -0.006 0.000 4.077 68 T CB -0.434 68.430 68.868 -0.007 0.000 2.303 68 T HN 0.811 nan 8.240 nan 0.000 0.398 69 K N -0.502 119.896 120.400 -0.004 0.000 2.575 69 K HA 0.670 4.990 4.320 -0.000 0.000 0.279 69 K C 0.483 177.081 176.600 -0.003 0.000 0.969 69 K CA -0.219 56.067 56.287 -0.002 0.000 0.868 69 K CB 1.415 33.916 32.500 0.000 0.000 1.457 69 K HN 0.721 nan 8.250 nan 0.000 0.426 70 A N 2.047 124.866 122.820 -0.002 0.000 2.478 70 A HA 0.331 4.651 4.320 -0.000 0.000 0.210 70 A C -0.457 177.128 177.584 0.003 0.000 1.728 70 A CA 0.682 52.718 52.037 -0.002 0.000 0.622 70 A CB 0.060 19.058 19.000 -0.004 0.000 1.231 70 A HN 0.548 nan 8.150 nan 0.000 0.497 71 K N -0.375 120.030 120.400 0.008 0.000 2.550 71 K HA 0.277 4.597 4.320 -0.000 0.000 0.252 71 K C -1.806 174.804 176.600 0.017 0.000 0.943 71 K CA -0.702 55.591 56.287 0.011 0.000 0.806 71 K CB 2.072 34.579 32.500 0.011 0.000 1.289 71 K HN 0.351 nan 8.250 nan 0.000 0.435 72 K N 1.100 121.510 120.400 0.016 0.000 2.284 72 K HA 0.243 4.563 4.320 -0.000 0.000 0.287 72 K C 0.267 176.879 176.600 0.020 0.000 1.081 72 K CA 0.498 56.796 56.287 0.019 0.000 0.910 72 K CB 0.674 33.183 32.500 0.015 0.000 1.088 72 K HN 0.554 nan 8.250 nan 0.000 0.478 73 S N 4.219 119.935 115.700 0.027 0.000 2.184 73 S HA 0.087 4.557 4.470 -0.000 0.000 0.253 73 S C 1.004 175.624 174.600 0.033 0.000 0.950 73 S CA -0.191 58.024 58.200 0.025 0.000 1.541 73 S CB -0.281 62.934 63.200 0.024 0.000 1.172 73 S HN 0.465 nan 8.310 nan 0.000 0.577 74 I N 3.394 123.994 120.570 0.049 0.000 2.032 74 I HA -0.091 4.079 4.170 -0.000 0.000 0.228 74 I C 1.964 178.103 176.117 0.037 0.000 1.030 74 I CA 2.324 63.665 61.300 0.068 0.000 1.318 74 I CB -2.186 35.884 38.000 0.116 0.000 1.049 74 I HN 1.007 nan 8.210 nan 0.000 0.387 75 S N 0.406 116.127 115.700 0.036 0.000 3.581 75 S HA -0.293 4.177 4.470 -0.000 0.000 0.354 75 S C 0.371 174.962 174.600 -0.014 0.000 1.059 75 S CA 1.464 59.672 58.200 0.014 0.000 1.060 75 S CB -2.553 60.650 63.200 0.004 0.000 0.908 75 S HN 0.815 nan 8.310 nan 0.000 0.475 76 N N -0.818 117.868 118.700 -0.023 0.000 3.153 76 N HA 0.381 5.121 4.740 -0.000 0.000 0.177 76 N C 0.993 176.439 175.510 -0.107 0.000 1.389 76 N CA -0.009 52.962 53.050 -0.133 0.000 1.117 76 N CB -0.214 38.136 38.487 -0.227 0.000 1.201 76 N HN 0.105 nan 8.380 nan 0.000 0.503 77 F N 1.025 120.975 119.950 -0.000 0.000 2.011 77 F HA 0.016 4.543 4.527 0.000 0.000 0.296 77 F C 1.788 177.588 175.800 -0.001 0.000 1.144 77 F CA 1.610 59.609 58.000 -0.000 0.000 1.185 77 F CB -0.353 38.647 39.000 -0.000 0.000 0.961 77 F HN 0.293 nan 8.300 nan 0.000 0.485 78 K N -3.150 117.381 120.400 0.218 0.000 1.617 78 K HA 0.466 4.786 4.320 -0.000 0.000 0.274 78 K C -1.660 174.990 176.600 0.084 0.000 0.689 78 K CA -0.494 55.861 56.287 0.113 0.000 0.367 78 K CB -0.271 32.285 32.500 0.094 0.000 2.461 78 K HN -0.209 nan 8.250 nan 0.000 0.857 79 L N 1.290 122.548 121.223 0.059 0.000 1.299 79 L HA -0.193 4.147 4.340 -0.000 0.000 0.392 79 L C -0.421 176.468 176.870 0.031 0.000 1.003 79 L CA 0.755 55.620 54.840 0.041 0.000 1.227 79 L CB -0.474 41.614 42.059 0.048 0.000 0.619 79 L HN 0.610 nan 8.230 nan 0.000 0.333 80 R N 2.103 122.616 120.500 0.022 0.000 3.416 80 R HA 0.461 4.801 4.340 -0.000 0.000 0.236 80 R C 0.321 176.629 176.300 0.012 0.000 1.576 80 R CA -0.718 55.392 56.100 0.016 0.000 1.011 80 R CB 0.011 30.319 30.300 0.014 0.000 1.670 80 R HN 0.552 nan 8.270 nan 0.000 0.519 81 Q N 0.337 120.142 119.800 0.009 0.000 2.515 81 Q HA 0.157 4.497 4.340 -0.000 0.000 0.212 81 Q C 0.257 176.261 176.000 0.006 0.000 0.970 81 Q CA 0.893 56.700 55.803 0.007 0.000 0.941 81 Q CB 0.375 29.117 28.738 0.006 0.000 0.998 81 Q HN 0.838 nan 8.270 nan 0.000 0.518 82 G N -0.460 108.343 108.800 0.006 0.000 5.362 82 G HA2 0.128 4.088 3.960 -0.000 0.000 0.208 82 G HA3 0.128 4.088 3.960 -0.000 0.000 0.208 82 G C -0.075 174.827 174.900 0.004 0.000 1.166 82 G CA -0.540 44.562 45.100 0.004 0.000 0.659 82 G HN -0.106 nan 8.290 nan 0.000 0.249 83 M N 0.854 120.457 119.600 0.006 0.000 2.114 83 M HA 0.334 4.814 4.480 -0.000 0.000 0.293 83 M C -1.079 175.222 176.300 0.002 0.000 1.201 83 M CA -2.266 53.037 55.300 0.005 0.000 1.107 83 M CB 0.647 33.252 32.600 0.009 0.000 1.405 83 M HN 0.073 nan 8.290 nan 0.000 0.486 84 P HA 0.000 nan 4.420 nan 0.000 0.200 84 P C 1.005 178.300 177.300 -0.007 0.000 1.204 84 P CA 1.986 65.084 63.100 -0.003 0.000 0.886 84 P CB -0.093 31.605 31.700 -0.004 0.000 0.718 85 V N -3.848 116.059 119.914 -0.011 0.000 1.645 85 V HA -0.254 3.866 4.120 -0.000 0.000 0.045 85 V C 0.621 176.704 176.094 -0.019 0.000 0.716 85 V CA 2.039 64.327 62.300 -0.019 0.000 1.625 85 V CB -2.522 29.289 31.823 -0.020 0.000 1.729 85 V HN 0.644 nan 8.190 nan 0.000 0.794 86 G N -0.529 108.263 108.800 -0.013 0.000 3.247 86 G HA2 0.920 4.880 3.960 -0.000 0.000 0.199 86 G HA3 0.920 4.880 3.960 -0.000 0.000 0.199 86 G C -0.501 174.394 174.900 -0.009 0.000 1.172 86 G CA 0.102 45.195 45.100 -0.012 0.000 0.844 86 G HN 1.461 nan 8.290 nan 0.000 0.619 87 I N -4.545 116.020 120.570 -0.008 0.000 3.880 87 I HA 0.633 4.803 4.170 -0.000 0.000 0.268 87 I C 0.255 176.367 176.117 -0.008 0.000 0.951 87 I CA -0.593 60.703 61.300 -0.006 0.000 1.836 87 I CB 0.086 38.084 38.000 -0.004 0.000 1.091 87 I HN 0.577 nan 8.210 nan 0.000 0.391 88 K N -0.586 119.809 120.400 -0.008 0.000 7.969 88 K HA -0.003 4.317 4.320 -0.000 0.000 0.189 88 K C -0.574 176.017 176.600 -0.017 0.000 1.590 88 K CA 1.014 57.294 56.287 -0.012 0.000 0.918 88 K CB -1.847 30.645 32.500 -0.013 0.000 0.382 88 K HN 1.531 nan 8.250 nan 0.000 0.426 89 V N 0.025 119.926 119.914 -0.022 0.000 3.368 89 V HA -0.160 3.960 4.120 -0.000 0.000 0.484 89 V C -0.307 175.760 176.094 -0.044 0.000 0.682 89 V CA 1.060 63.341 62.300 -0.031 0.000 2.029 89 V CB -0.831 30.974 31.823 -0.031 0.000 2.476 89 V HN 0.680 nan 8.190 nan 0.000 0.502 90 T N 6.737 121.261 114.554 -0.049 0.000 2.743 90 T HA 0.671 5.021 4.350 -0.000 0.000 0.292 90 T C 0.376 175.024 174.700 -0.087 0.000 0.972 90 T CA 0.060 62.123 62.100 -0.061 0.000 0.967 90 T CB 0.517 69.356 68.868 -0.048 0.000 0.926 90 T HN 1.125 nan 8.240 nan 0.000 0.459 91 L N 1.002 122.151 121.223 -0.123 0.000 3.132 91 L HA 0.532 4.872 4.340 -0.000 0.000 0.333 91 L C 0.500 177.229 176.870 -0.234 0.000 1.293 91 L CA -1.217 53.517 54.840 -0.177 0.000 0.809 91 L CB 0.108 42.033 42.059 -0.222 0.000 1.244 91 L HN 0.312 nan 8.230 nan 0.000 0.586 92 R N 0.688 121.080 120.500 -0.181 0.000 2.571 92 R HA 0.942 5.282 4.340 -0.000 0.000 0.259 92 R C 0.109 176.300 176.300 -0.182 0.000 1.226 92 R CA 0.624 56.601 56.100 -0.205 0.000 1.157 92 R CB 0.343 30.548 30.300 -0.158 0.000 1.220 92 R HN 0.337 nan 8.270 nan 0.000 0.605 93 G N -0.118 108.569 108.800 -0.189 0.000 2.356 93 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.266 93 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.266 93 G C -0.630 174.228 174.900 -0.070 0.000 1.312 93 G CA -0.052 44.987 45.100 -0.101 0.000 0.922 93 G HN 0.419 nan 8.290 nan 0.000 0.480 94 E N -0.485 119.749 120.200 0.056 0.000 2.102 94 E HA 0.126 4.476 4.350 -0.000 0.000 0.190 94 E C 2.284 179.001 176.600 0.195 0.000 0.971 94 E CA 0.830 57.376 56.400 0.242 0.000 0.821 94 E CB -0.014 29.781 29.700 0.157 0.000 0.777 94 E HN 0.319 nan 8.360 nan 0.000 0.460 95 R N 0.905 121.445 120.500 0.068 0.000 2.241 95 R HA 0.031 4.371 4.340 -0.000 0.000 0.224 95 R C 1.944 178.284 176.300 0.067 0.000 1.101 95 R CA 0.902 57.048 56.100 0.076 0.000 0.995 95 R CB -0.395 29.932 30.300 0.045 0.000 0.870 95 R HN 0.256 nan 8.270 nan 0.000 0.463 96 M N -0.861 118.679 119.600 -0.099 0.000 2.358 96 M HA -0.188 4.292 4.480 -0.000 0.000 0.264 96 M C 0.691 176.870 176.300 -0.201 0.000 1.064 96 M CA 1.608 56.775 55.300 -0.222 0.000 1.093 96 M CB -0.055 32.298 32.600 -0.412 0.000 1.401 96 M HN 0.166 nan 8.290 nan 0.000 0.440 97 Y N -0.285 120.009 120.300 -0.011 0.000 2.206 97 Y HA -0.083 4.467 4.550 0.000 0.000 0.292 97 Y C 2.256 178.173 175.900 0.029 0.000 1.123 97 Y CA 1.291 59.360 58.100 -0.052 0.000 1.142 97 Y CB -0.700 37.678 38.460 -0.136 0.000 1.006 97 Y HN -0.030 nan 8.280 nan 0.000 0.518 98 V N -0.516 119.519 119.914 0.201 0.000 3.444 98 V HA -0.201 3.919 4.120 -0.000 0.000 0.271 98 V C 1.395 177.584 176.094 0.158 0.000 1.188 98 V CA 1.061 63.449 62.300 0.147 0.000 1.168 98 V CB -1.140 30.758 31.823 0.124 0.000 0.810 98 V HN 0.273 nan 8.190 nan 0.000 0.500 99 F N -0.128 119.820 119.950 -0.002 0.000 2.714 99 F HA 0.259 4.786 4.527 0.000 0.000 0.294 99 F C 1.708 177.519 175.800 0.018 0.000 1.120 99 F CA 0.690 58.685 58.000 -0.009 0.000 1.398 99 F CB 0.277 39.246 39.000 -0.052 0.000 1.120 99 F HN 0.063 nan 8.300 nan 0.000 0.589 100 L N -0.425 120.870 121.223 0.120 0.000 2.418 100 L HA -0.026 4.314 4.340 -0.000 0.000 0.218 100 L C 2.042 178.939 176.870 0.043 0.000 1.125 100 L CA 0.732 55.620 54.840 0.080 0.000 0.835 100 L CB -0.531 41.583 42.059 0.093 0.000 0.953 100 L HN 0.078 nan 8.230 nan 0.000 0.454 101 E N 2.270 122.488 120.200 0.031 0.000 2.204 101 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 101 E C 1.654 178.248 176.600 -0.011 0.000 0.989 101 E CA 1.101 57.512 56.400 0.019 0.000 0.824 101 E CB 0.147 29.862 29.700 0.025 0.000 0.756 101 E HN 0.527 nan 8.360 nan 0.000 0.477 102 K N -0.900 119.457 120.400 -0.072 0.000 2.455 102 K HA 0.227 4.547 4.320 -0.000 0.000 0.206 102 K C 0.794 177.368 176.600 -0.043 0.000 1.027 102 K CA -0.063 56.199 56.287 -0.042 0.000 1.113 102 K CB 0.514 32.937 32.500 -0.128 0.000 0.850 102 K HN 0.134 nan 8.250 nan 0.000 0.503 103 L N -0.191 121.015 121.223 -0.029 0.000 2.920 103 L HA 0.273 4.613 4.340 -0.000 0.000 0.168 103 L C 0.760 177.658 176.870 0.046 0.000 1.141 103 L CA -0.492 54.357 54.840 0.016 0.000 0.859 103 L CB 0.232 42.325 42.059 0.056 0.000 1.398 103 L HN 0.067 nan 8.230 nan 0.000 0.517 104 I N 1.789 122.397 120.570 0.063 0.000 3.600 104 I HA 0.026 4.196 4.170 -0.000 0.000 0.300 104 I C -0.004 176.151 176.117 0.062 0.000 1.284 104 I CA 0.906 62.256 61.300 0.083 0.000 1.259 104 I CB -2.001 36.053 38.000 0.089 0.000 1.081 104 I HN 0.444 nan 8.210 nan 0.000 0.465 105 N N -0.224 118.500 118.700 0.040 0.000 2.951 105 N HA 0.157 4.897 4.740 -0.000 0.000 0.319 105 N C 0.351 175.859 175.510 -0.003 0.000 0.803 105 N CA -0.482 52.582 53.050 0.023 0.000 1.448 105 N CB 0.454 38.950 38.487 0.014 0.000 1.136 105 N HN 0.034 nan 8.380 nan 0.000 1.433 106 I N 0.558 121.099 120.570 -0.049 0.000 3.381 106 I HA 0.271 4.441 4.170 -0.000 0.000 0.275 106 I C 1.632 177.672 176.117 -0.130 0.000 1.252 106 I CA 1.734 62.953 61.300 -0.135 0.000 1.292 106 I CB -0.124 37.711 38.000 -0.276 0.000 1.396 106 I HN 0.659 nan 8.210 nan 0.000 0.637 107 G N 2.880 111.555 108.800 -0.209 0.000 4.526 107 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 107 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 107 G C 1.080 175.930 174.900 -0.083 0.000 1.428 107 G CA 0.296 45.280 45.100 -0.193 0.000 0.928 107 G HN 0.693 nan 8.290 nan 0.000 0.639 108 L N 3.138 124.434 121.223 0.121 0.000 2.034 108 L HA -0.062 4.278 4.340 -0.000 0.000 0.217 108 L C 0.165 177.140 176.870 0.175 0.000 1.077 108 L CA 3.452 58.494 54.840 0.337 0.000 0.769 108 L CB -2.029 40.148 42.059 0.197 0.000 0.890 108 L HN 0.435 nan 8.230 nan 0.000 0.435 109 P HA -0.096 nan 4.420 nan 0.000 0.250 109 P C 0.565 177.853 177.300 -0.020 0.000 1.239 109 P CA 0.913 64.019 63.100 0.009 0.000 0.756 109 P CB 0.236 31.922 31.700 -0.024 0.000 1.013 110 R N -0.241 120.234 120.500 -0.041 0.000 3.444 110 R HA 0.261 4.601 4.340 -0.000 0.000 0.100 110 R C -0.005 176.213 176.300 -0.137 0.000 1.023 110 R CA -0.217 55.828 56.100 -0.091 0.000 0.802 110 R CB -0.678 29.533 30.300 -0.148 0.000 0.789 110 R HN -0.265 nan 8.270 nan 0.000 0.369 111 I N 3.604 123.973 120.570 -0.335 0.000 2.758 111 I HA -0.379 3.791 4.170 -0.000 0.000 0.126 111 I C 0.975 176.923 176.117 -0.281 0.000 0.885 111 I CA 1.669 62.633 61.300 -0.560 0.000 2.785 111 I CB -1.934 35.123 38.000 -1.573 0.000 0.581 111 I HN 0.721 nan 8.210 nan 0.000 0.352 112 R N 2.626 123.058 120.500 -0.112 0.000 3.934 112 R HA -0.271 4.069 4.340 -0.000 0.000 0.384 112 R C 0.869 177.205 176.300 0.060 0.000 0.241 112 R CA 2.455 58.549 56.100 -0.011 0.000 1.241 112 R CB -1.055 29.248 30.300 0.005 0.000 0.999 112 R HN 0.741 nan 8.270 nan 0.000 0.562 113 D N 1.151 121.613 120.400 0.103 0.000 2.676 113 D HA 0.022 4.662 4.640 -0.000 0.000 0.239 113 D C -0.112 176.296 176.300 0.180 0.000 1.213 113 D CA -0.056 54.008 54.000 0.106 0.000 0.835 113 D CB -0.516 40.325 40.800 0.068 0.000 1.009 113 D HN 0.132 nan 8.370 nan 0.000 0.479 114 F N 1.670 121.602 119.950 -0.030 0.000 2.571 114 F HA 0.075 4.602 4.527 -0.000 0.000 0.390 114 F C 1.568 177.346 175.800 -0.037 0.000 1.043 114 F CA 0.062 58.040 58.000 -0.037 0.000 1.164 114 F CB 0.630 39.606 39.000 -0.041 0.000 1.049 114 F HN -0.007 nan 8.300 nan 0.000 0.552 115 R N 1.793 122.190 120.500 -0.172 0.000 2.610 115 R HA 0.369 4.709 4.340 -0.000 0.000 0.171 115 R C 0.771 176.923 176.300 -0.248 0.000 0.892 115 R CA 0.211 56.223 56.100 -0.148 0.000 1.086 115 R CB -0.159 30.079 30.300 -0.104 0.000 1.320 115 R HN 0.672 nan 8.270 nan 0.000 0.582 116 G N 0.507 109.081 108.800 -0.376 0.000 2.816 116 G HA2 0.589 4.549 3.960 -0.000 0.000 0.288 116 G HA3 0.589 4.549 3.960 -0.000 0.000 0.288 116 G C -1.190 173.344 174.900 -0.611 0.000 1.334 116 G CA -0.485 44.373 45.100 -0.403 0.000 0.978 116 G HN -0.070 nan 8.290 nan 0.000 0.493 117 I N 2.019 122.178 120.570 -0.685 0.000 2.382 117 I HA 0.302 4.472 4.170 -0.000 0.000 0.285 117 I C -0.671 174.808 176.117 -1.063 0.000 1.007 117 I CA -0.869 59.953 61.300 -0.797 0.000 1.142 117 I CB 0.308 37.945 38.000 -0.604 0.000 1.289 117 I HN 0.584 nan 8.210 nan 0.000 0.453 118 N N 6.330 124.728 118.700 -0.504 0.000 3.923 118 N HA -0.127 4.613 4.740 -0.000 0.000 0.306 118 N C -2.584 172.765 175.510 -0.269 0.000 2.133 118 N CA -0.107 52.783 53.050 -0.266 0.000 2.838 118 N CB -0.558 37.900 38.487 -0.048 0.000 0.433 118 N HN 0.397 nan 8.380 nan 0.000 0.727 119 P HA 0.176 nan 4.420 nan 0.000 0.258 119 P C 0.404 177.698 177.300 -0.011 0.000 1.647 119 P CA -0.020 63.035 63.100 -0.074 0.000 1.099 119 P CB 0.322 31.991 31.700 -0.051 0.000 1.604 120 N N 2.877 121.590 118.700 0.021 0.000 1.911 120 N HA -0.432 4.308 4.740 -0.000 0.000 0.160 120 N C 1.209 176.866 175.510 0.245 0.000 0.585 120 N CA 2.717 55.865 53.050 0.164 0.000 1.293 120 N CB -1.780 36.858 38.487 0.251 0.000 1.355 120 N HN 0.482 nan 8.380 nan 0.000 0.425 121 A N 0.459 123.375 122.820 0.160 0.000 3.102 121 A HA -0.310 4.010 4.320 -0.000 0.000 0.332 121 A C 1.187 178.616 177.584 -0.259 0.000 1.862 121 A CA 3.942 55.920 52.037 -0.098 0.000 0.967 121 A CB -2.721 16.092 19.000 -0.313 0.000 1.442 121 A HN 1.888 nan 8.150 nan 0.000 0.640 122 F N -0.901 118.678 119.950 -0.618 0.000 1.434 122 F HA 0.062 4.589 4.527 0.000 0.000 0.071 122 F C 0.383 176.185 175.800 0.004 0.000 0.174 122 F CA 1.875 59.716 58.000 -0.265 0.000 0.308 122 F CB -1.798 37.091 39.000 -0.185 0.000 0.713 122 F HN 2.429 nan 8.300 nan 0.000 0.666 123 D N -1.138 119.164 120.400 -0.162 0.000 10.696 123 D HA 0.341 4.981 4.640 -0.000 0.000 0.353 123 D C 0.928 177.228 176.300 0.001 0.000 3.125 123 D CA 2.901 56.776 54.000 -0.208 0.000 2.612 123 D CB -1.168 39.315 40.800 -0.528 0.000 1.223 123 D HN 2.332 nan 8.370 nan 0.000 0.947 124 G N 0.798 109.599 108.800 0.002 0.000 3.718 124 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.224 124 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.224 124 G C 0.438 175.374 174.900 0.060 0.000 1.328 124 G CA 1.477 46.593 45.100 0.027 0.000 0.974 124 G HN 0.709 nan 8.290 nan 0.000 0.579 125 R N -0.402 120.151 120.500 0.089 0.000 2.846 125 R HA 0.599 4.939 4.340 -0.000 0.000 0.263 125 R C 0.810 177.186 176.300 0.126 0.000 1.080 125 R CA -0.199 55.957 56.100 0.092 0.000 0.961 125 R CB 0.531 30.875 30.300 0.073 0.000 1.231 125 R HN 0.642 nan 8.270 nan 0.000 0.465 126 G N 0.240 109.103 108.800 0.105 0.000 3.440 126 G HA2 0.003 3.963 3.960 -0.000 0.000 0.263 126 G HA3 0.003 3.963 3.960 -0.000 0.000 0.263 126 G C 0.024 174.996 174.900 0.120 0.000 1.236 126 G CA -0.363 44.806 45.100 0.115 0.000 0.927 126 G HN 0.611 nan 8.290 nan 0.000 0.530 127 N N -0.885 117.890 118.700 0.126 0.000 2.806 127 N HA 0.111 4.851 4.740 -0.000 0.000 0.315 127 N C -0.809 174.766 175.510 0.108 0.000 1.738 127 N CA -0.816 52.291 53.050 0.095 0.000 0.993 127 N CB 0.408 38.926 38.487 0.052 0.000 1.324 127 N HN 0.063 nan 8.380 nan 0.000 0.493 128 Y N 3.027 123.387 120.300 0.101 0.000 2.697 128 Y HA -0.001 4.549 4.550 -0.000 0.000 0.349 128 Y C -0.058 175.903 175.900 0.102 0.000 1.120 128 Y CA -1.082 57.089 58.100 0.118 0.000 1.468 128 Y CB -0.243 38.320 38.460 0.172 0.000 1.182 128 Y HN 0.372 nan 8.280 nan 0.000 0.525 129 N N 6.342 124.504 118.700 -0.896 0.000 2.380 129 N HA 0.189 4.929 4.740 -0.000 0.000 0.292 129 N C -1.376 173.678 175.510 -0.760 0.000 1.302 129 N CA 0.149 52.807 53.050 -0.652 0.000 1.007 129 N CB 0.141 38.397 38.487 -0.386 0.000 1.408 129 N HN 0.413 nan 8.380 nan 0.000 0.487 130 L N 0.922 121.919 121.223 -0.376 0.000 2.545 130 L HA 0.817 5.157 4.340 -0.000 0.000 0.258 130 L C -0.003 176.875 176.870 0.014 0.000 0.942 130 L CA -0.126 54.653 54.840 -0.101 0.000 0.855 130 L CB 1.593 43.728 42.059 0.127 0.000 1.374 130 L HN 0.804 nan 8.230 nan 0.000 0.411 131 G N 3.067 111.896 108.800 0.048 0.000 2.339 131 G HA2 0.393 4.353 3.960 -0.000 0.000 0.302 131 G HA3 0.393 4.353 3.960 -0.000 0.000 0.302 131 G C -0.646 174.282 174.900 0.047 0.000 1.425 131 G CA -0.326 44.813 45.100 0.065 0.000 0.899 131 G HN 1.133 nan 8.290 nan 0.000 0.619 132 I N -2.228 118.363 120.570 0.035 0.000 2.766 132 I HA -0.260 3.910 4.170 -0.000 0.000 0.143 132 I C 0.561 176.673 176.117 -0.010 0.000 0.888 132 I CA 1.059 62.358 61.300 -0.001 0.000 2.752 132 I CB -0.240 37.764 38.000 0.006 0.000 0.591 132 I HN 0.754 nan 8.210 nan 0.000 0.353 133 K N 1.786 122.165 120.400 -0.036 0.000 2.638 133 K HA 0.384 4.704 4.320 -0.000 0.000 0.207 133 K C -0.539 176.045 176.600 -0.027 0.000 1.429 133 K CA 0.845 57.112 56.287 -0.032 0.000 0.957 133 K CB 0.552 33.018 32.500 -0.057 0.000 1.733 133 K HN 0.777 nan 8.250 nan 0.000 0.474 134 E N 0.165 120.343 120.200 -0.037 0.000 2.351 134 E HA 0.136 4.486 4.350 -0.000 0.000 0.253 134 E C -1.858 174.732 176.600 -0.018 0.000 1.125 134 E CA 0.038 56.428 56.400 -0.016 0.000 0.561 134 E CB 0.325 30.015 29.700 -0.015 0.000 1.082 134 E HN 0.099 nan 8.360 nan 0.000 0.418 135 Q N 1.212 121.000 119.800 -0.020 0.000 2.403 135 Q HA 0.306 4.646 4.340 -0.000 0.000 0.267 135 Q C -0.698 175.281 176.000 -0.036 0.000 0.991 135 Q CA -0.475 55.311 55.803 -0.030 0.000 0.906 135 Q CB 1.957 30.621 28.738 -0.124 0.000 1.422 135 Q HN 0.323 nan 8.270 nan 0.000 0.400 136 L N 2.549 123.765 121.223 -0.010 0.000 2.362 136 L HA 0.256 4.596 4.340 -0.000 0.000 0.204 136 L C 0.197 176.778 176.870 -0.481 0.000 1.060 136 L CA 0.650 55.455 54.840 -0.059 0.000 0.827 136 L CB 0.698 42.840 42.059 0.139 0.000 1.027 136 L HN 0.812 nan 8.230 nan 0.000 0.474 137 I N 0.234 120.520 120.570 -0.474 0.000 6.631 137 I HA -0.314 3.856 4.170 -0.000 0.000 0.126 137 I C -0.210 175.442 176.117 -0.775 0.000 1.826 137 I CA 0.589 61.542 61.300 -0.577 0.000 2.046 137 I CB -2.659 35.009 38.000 -0.554 0.000 3.516 137 I HN 0.216 nan 8.210 nan 0.000 0.172 138 F N -0.338 119.424 119.950 -0.314 0.000 2.764 138 F HA 0.260 4.787 4.527 -0.000 0.000 0.342 138 F C -1.176 174.477 175.800 -0.246 0.000 0.873 138 F CA -0.310 57.535 58.000 -0.258 0.000 1.086 138 F CB -0.781 38.087 39.000 -0.219 0.000 0.937 138 F HN 0.052 nan 8.300 nan 0.000 0.623 139 P HA -0.210 nan 4.420 nan 0.000 0.054 139 P C -0.091 177.201 177.300 -0.013 0.000 0.727 139 P CA 1.270 64.318 63.100 -0.088 0.000 1.037 139 P CB -0.442 31.210 31.700 -0.079 0.000 1.829 140 E N 1.138 121.333 120.200 -0.009 0.000 2.794 140 E HA 0.395 4.745 4.350 -0.000 0.000 0.203 140 E C 0.112 176.714 176.600 0.004 0.000 0.953 140 E CA -0.503 55.886 56.400 -0.018 0.000 1.284 140 E CB 0.325 29.983 29.700 -0.069 0.000 1.077 140 E HN 0.291 nan 8.360 nan 0.000 0.508 141 I N -0.267 120.325 120.570 0.037 0.000 3.363 141 I HA 0.162 4.332 4.170 -0.000 0.000 0.320 141 I C 1.171 177.347 176.117 0.099 0.000 1.293 141 I CA -0.026 61.312 61.300 0.063 0.000 0.905 141 I CB 1.420 39.468 38.000 0.080 0.000 1.311 141 I HN 0.078 nan 8.210 nan 0.000 0.485 142 T N 0.060 114.674 114.554 0.100 0.000 2.652 142 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 142 T C 1.130 175.943 174.700 0.189 0.000 1.039 142 T CA 2.121 64.284 62.100 0.105 0.000 1.153 142 T CB -0.562 68.343 68.868 0.062 0.000 0.863 142 T HN 0.753 nan 8.240 nan 0.000 0.428 143 Y N 1.476 121.784 120.300 0.014 0.000 4.490 143 Y HA -0.228 4.322 4.550 0.000 0.000 0.233 143 Y C 0.637 176.541 175.900 0.008 0.000 1.101 143 Y CA 0.634 58.743 58.100 0.015 0.000 2.010 143 Y CB -1.934 36.539 38.460 0.021 0.000 1.622 143 Y HN 0.474 nan 8.280 nan 0.000 0.675 144 D N -1.591 118.798 120.400 -0.019 0.000 2.753 144 D HA 0.038 4.678 4.640 -0.000 0.000 0.291 144 D C 1.857 178.118 176.300 -0.065 0.000 1.075 144 D CA 0.682 54.658 54.000 -0.039 0.000 0.946 144 D CB -0.456 40.346 40.800 0.005 0.000 1.376 144 D HN 0.348 nan 8.370 nan 0.000 0.482 145 M N 1.841 121.418 119.600 -0.039 0.000 2.460 145 M HA 0.004 4.484 4.480 -0.000 0.000 0.263 145 M C 0.092 176.352 176.300 -0.066 0.000 1.071 145 M CA 0.698 55.976 55.300 -0.037 0.000 1.096 145 M CB -0.105 32.488 32.600 -0.012 0.000 1.408 145 M HN -0.334 nan 8.290 nan 0.000 0.463 146 V N 1.914 121.756 119.914 -0.120 0.000 2.686 146 V HA 0.243 4.363 4.120 -0.000 0.000 0.295 146 V C -0.357 175.624 176.094 -0.189 0.000 1.055 146 V CA -0.071 62.124 62.300 -0.175 0.000 1.050 146 V CB 0.915 32.533 31.823 -0.340 0.000 0.984 146 V HN 0.437 nan 8.190 nan 0.000 0.482 147 D N 3.118 123.438 120.400 -0.134 0.000 2.881 147 D HA 0.272 4.912 4.640 -0.000 0.000 0.238 147 D C -0.500 175.756 176.300 -0.073 0.000 1.368 147 D CA -0.273 53.662 54.000 -0.108 0.000 0.871 147 D CB 0.332 41.085 40.800 -0.079 0.000 1.516 147 D HN 0.385 nan 8.370 nan 0.000 0.544 148 K N -0.030 120.326 120.400 -0.073 0.000 1.956 148 K HA 0.808 5.128 4.320 -0.000 0.000 0.245 148 K C -1.191 175.387 176.600 -0.037 0.000 1.015 148 K CA -0.592 55.669 56.287 -0.042 0.000 0.864 148 K CB 1.703 34.187 32.500 -0.026 0.000 1.570 148 K HN 0.121 nan 8.250 nan 0.000 0.577 149 T N 1.125 115.667 114.554 -0.021 0.000 4.009 149 T HA 0.350 4.700 4.350 -0.000 0.000 0.323 149 T C -0.329 174.367 174.700 -0.007 0.000 0.760 149 T CA -0.464 61.626 62.100 -0.016 0.000 0.987 149 T CB 0.377 69.233 68.868 -0.019 0.000 1.070 149 T HN 0.514 nan 8.240 nan 0.000 0.471 150 R N 2.713 123.214 120.500 0.002 0.000 1.860 150 R HA 0.713 5.053 4.340 -0.000 0.000 0.139 150 R C 1.704 178.003 176.300 -0.003 0.000 0.745 150 R CA 1.433 57.536 56.100 0.005 0.000 1.556 150 R CB -0.920 29.391 30.300 0.018 0.000 0.584 150 R HN 1.231 nan 8.270 nan 0.000 0.653 151 G N -2.163 106.635 108.800 -0.003 0.000 2.409 151 G HA2 0.126 4.086 3.960 -0.000 0.000 0.421 151 G HA3 0.126 4.086 3.960 -0.000 0.000 0.421 151 G C -0.875 174.022 174.900 -0.005 0.000 1.259 151 G CA -0.534 44.562 45.100 -0.008 0.000 1.011 151 G HN 0.455 nan 8.290 nan 0.000 0.497 152 M N -1.257 118.338 119.600 -0.008 0.000 7.319 152 M HA 0.012 4.492 4.480 -0.000 0.000 0.192 152 M C 0.488 176.787 176.300 -0.002 0.000 0.480 152 M CA 2.513 57.808 55.300 -0.008 0.000 1.311 152 M CB -1.410 31.185 32.600 -0.009 0.000 0.421 152 M HN 1.721 nan 8.290 nan 0.000 0.219 153 D N -0.810 119.587 120.400 -0.005 0.000 3.374 153 D HA 0.902 5.542 4.640 -0.000 0.000 0.259 153 D C -0.950 175.353 176.300 0.005 0.000 1.376 153 D CA -0.186 53.814 54.000 -0.000 0.000 1.030 153 D CB 0.563 41.351 40.800 -0.019 0.000 1.281 153 D HN 0.560 nan 8.370 nan 0.000 0.637 154 I N -1.414 119.155 120.570 -0.001 0.000 2.894 154 I HA 0.392 4.562 4.170 -0.000 0.000 0.302 154 I C 0.301 176.406 176.117 -0.020 0.000 1.188 154 I CA -0.369 60.936 61.300 0.010 0.000 1.014 154 I CB 2.603 40.629 38.000 0.045 0.000 1.242 154 I HN 0.418 nan 8.210 nan 0.000 0.430 155 T N 2.999 117.546 114.554 -0.011 0.000 3.238 155 T HA 0.325 4.675 4.350 -0.000 0.000 0.242 155 T C 0.491 175.196 174.700 0.009 0.000 0.980 155 T CA -0.054 62.031 62.100 -0.026 0.000 1.235 155 T CB 0.208 69.060 68.868 -0.026 0.000 1.069 155 T HN 0.533 nan 8.240 nan 0.000 0.407 156 I N 3.928 124.508 120.570 0.017 0.000 6.313 156 I HA -0.176 3.994 4.170 -0.000 0.000 0.126 156 I C -0.511 175.633 176.117 0.044 0.000 1.413 156 I CA 0.042 61.359 61.300 0.028 0.000 2.511 156 I CB -0.833 37.191 38.000 0.040 0.000 2.664 156 I HN 0.008 nan 8.210 nan 0.000 0.292 157 V N 7.675 127.612 119.914 0.037 0.000 3.295 157 V HA 0.617 4.737 4.120 -0.000 0.000 0.308 157 V C 1.235 177.364 176.094 0.058 0.000 1.068 157 V CA 0.475 62.806 62.300 0.051 0.000 1.062 157 V CB 1.431 33.278 31.823 0.038 0.000 1.162 157 V HN 0.831 nan 8.190 nan 0.000 0.456 158 T N -3.744 110.849 114.554 0.066 0.000 3.488 158 T HA 0.141 4.491 4.350 -0.000 0.000 0.312 158 T C 0.163 174.900 174.700 0.062 0.000 0.931 158 T CA 0.425 62.570 62.100 0.074 0.000 0.982 158 T CB -0.167 68.756 68.868 0.092 0.000 1.198 158 T HN 0.784 nan 8.240 nan 0.000 0.545 159 T N 1.720 116.303 114.554 0.048 0.000 3.501 159 T HA -0.053 4.297 4.350 -0.000 0.000 0.411 159 T C 0.190 174.908 174.700 0.030 0.000 0.766 159 T CA 0.651 62.770 62.100 0.032 0.000 2.129 159 T CB -1.894 66.985 68.868 0.019 0.000 1.711 159 T HN 1.282 nan 8.240 nan 0.000 0.712 160 A N 1.242 124.091 122.820 0.047 0.000 3.216 160 A HA 0.553 4.873 4.320 -0.000 0.000 0.321 160 A C 1.134 178.759 177.584 0.069 0.000 1.042 160 A CA -0.093 51.976 52.037 0.054 0.000 0.838 160 A CB 0.639 19.677 19.000 0.064 0.000 1.136 160 A HN 0.470 nan 8.150 nan 0.000 0.483 161 K N 0.587 121.023 120.400 0.060 0.000 1.969 161 K HA -0.099 4.221 4.320 -0.000 0.000 0.216 161 K C 1.132 177.775 176.600 0.072 0.000 1.048 161 K CA 1.896 58.220 56.287 0.062 0.000 0.948 161 K CB -0.271 32.261 32.500 0.053 0.000 0.726 161 K HN 0.510 nan 8.250 nan 0.000 0.442 162 T N 1.792 116.390 114.554 0.074 0.000 2.908 162 T HA -0.060 4.290 4.350 -0.000 0.000 0.301 162 T C 0.986 175.746 174.700 0.099 0.000 1.019 162 T CA 0.147 62.292 62.100 0.076 0.000 1.152 162 T CB 0.473 69.385 68.868 0.073 0.000 0.966 162 T HN 0.464 nan 8.240 nan 0.000 0.540 163 D N 3.990 124.463 120.400 0.122 0.000 2.170 163 D HA -0.239 4.401 4.640 -0.000 0.000 0.193 163 D C 0.801 177.200 176.300 0.166 0.000 1.004 163 D CA 1.529 55.664 54.000 0.225 0.000 0.860 163 D CB -0.298 40.673 40.800 0.284 0.000 0.931 163 D HN 0.926 nan 8.370 nan 0.000 0.448 164 E N 0.531 120.787 120.200 0.094 0.000 2.346 164 E HA 0.212 4.562 4.350 -0.000 0.000 0.317 164 E C 0.598 177.225 176.600 0.045 0.000 1.404 164 E CA -0.070 56.355 56.400 0.041 0.000 1.534 164 E CB 0.190 29.900 29.700 0.016 0.000 1.309 164 E HN 0.555 nan 8.360 nan 0.000 0.499 165 E N 0.297 120.525 120.200 0.046 0.000 1.474 165 E HA -0.075 4.275 4.350 -0.000 0.000 0.228 165 E C 1.389 178.019 176.600 0.051 0.000 1.061 165 E CA 0.692 57.117 56.400 0.042 0.000 1.329 165 E CB -1.204 28.532 29.700 0.059 0.000 4.423 165 E HN 0.250 nan 8.360 nan 0.000 0.784 166 A N 1.089 123.965 122.820 0.094 0.000 1.892 166 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 166 A C 1.480 179.130 177.584 0.111 0.000 1.188 166 A CA 1.849 53.969 52.037 0.139 0.000 0.631 166 A CB -0.146 18.985 19.000 0.220 0.000 0.822 166 A HN 0.077 nan 8.150 nan 0.000 0.447 167 R N -2.613 117.914 120.500 0.045 0.000 2.734 167 R HA 0.600 4.940 4.340 -0.000 0.000 0.268 167 R C -0.063 176.117 176.300 -0.199 0.000 1.785 167 R CA 0.702 56.718 56.100 -0.140 0.000 1.461 167 R CB 1.112 31.191 30.300 -0.369 0.000 1.308 167 R HN 0.367 nan 8.270 nan 0.000 0.586 168 A N 1.773 124.517 122.820 -0.128 0.000 1.791 168 A HA 0.144 4.464 4.320 -0.000 0.000 0.177 168 A C 0.890 178.410 177.584 -0.106 0.000 1.851 168 A CA -0.192 51.782 52.037 -0.106 0.000 1.130 168 A CB -0.397 18.578 19.000 -0.041 0.000 0.958 168 A HN 0.351 nan 8.150 nan 0.000 0.637 169 L N 0.513 121.694 121.223 -0.070 0.000 2.083 169 L HA 0.044 4.384 4.340 -0.000 0.000 0.209 169 L C 0.356 177.168 176.870 -0.096 0.000 1.083 169 L CA 1.670 56.474 54.840 -0.060 0.000 0.752 169 L CB -1.076 40.964 42.059 -0.032 0.000 0.899 169 L HN 0.353 nan 8.230 nan 0.000 0.433 170 L N 0.926 122.073 121.223 -0.126 0.000 2.436 170 L HA 0.047 4.387 4.340 -0.000 0.000 0.244 170 L C 1.174 177.798 176.870 -0.409 0.000 1.396 170 L CA 0.681 55.392 54.840 -0.215 0.000 1.217 170 L CB -0.292 41.671 42.059 -0.159 0.000 1.420 170 L HN 0.372 nan 8.230 nan 0.000 0.434 171 Q N -1.469 118.128 119.800 -0.339 0.000 2.172 171 Q HA 0.023 4.363 4.340 -0.000 0.000 0.159 171 Q C 1.329 177.208 176.000 -0.203 0.000 0.653 171 Q CA 0.334 55.922 55.803 -0.358 0.000 0.896 171 Q CB 0.054 28.648 28.738 -0.241 0.000 1.149 171 Q HN 0.363 nan 8.270 nan 0.000 0.333 172 S N 0.711 116.336 115.700 -0.125 0.000 2.605 172 S HA 0.174 4.644 4.470 -0.000 0.000 0.217 172 S C 0.575 175.150 174.600 -0.042 0.000 0.958 172 S CA -0.190 57.972 58.200 -0.063 0.000 0.919 172 S CB 0.112 63.286 63.200 -0.043 0.000 0.780 172 S HN 0.206 nan 8.310 nan 0.000 0.507 173 M N 2.176 121.734 119.600 -0.070 0.000 2.146 173 M HA 0.424 4.904 4.480 -0.000 0.000 0.352 173 M C 0.920 177.214 176.300 -0.009 0.000 1.343 173 M CA 0.797 56.085 55.300 -0.020 0.000 1.115 173 M CB -0.714 31.859 32.600 -0.045 0.000 1.657 173 M HN 0.417 nan 8.290 nan 0.000 0.471 174 G N 5.168 113.992 108.800 0.040 0.000 2.582 174 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.300 174 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.300 174 G C 0.119 175.043 174.900 0.040 0.000 1.300 174 G CA 0.420 45.551 45.100 0.052 0.000 0.959 174 G HN 0.758 nan 8.290 nan 0.000 0.548 175 L N -0.756 120.503 121.223 0.059 0.000 2.753 175 L HA 0.210 4.550 4.340 -0.000 0.000 0.238 175 L C -1.807 175.123 176.870 0.100 0.000 1.028 175 L CA -0.191 54.685 54.840 0.061 0.000 0.966 175 L CB -0.016 42.071 42.059 0.046 0.000 1.681 175 L HN 0.303 nan 8.230 nan 0.000 0.511 176 P HA 0.146 nan 4.420 nan 0.000 0.264 176 P C -1.102 176.327 177.300 0.215 0.000 1.236 176 P CA 1.044 64.212 63.100 0.115 0.000 0.811 176 P CB -0.043 31.714 31.700 0.096 0.000 0.840 177 F N 0.653 120.579 119.950 -0.040 0.000 2.770 177 F HA 0.259 4.786 4.527 -0.000 0.000 0.313 177 F C -0.395 175.356 175.800 -0.080 0.000 1.154 177 F CA -1.220 56.746 58.000 -0.056 0.000 0.923 177 F CB 1.410 40.388 39.000 -0.036 0.000 1.301 177 F HN -0.083 nan 8.300 nan 0.000 0.449 178 R N 4.341 124.413 120.500 -0.713 0.000 2.586 178 R HA 0.054 4.394 4.340 -0.000 0.000 0.346 178 R C -0.460 175.818 176.300 -0.037 0.000 1.044 178 R CA 0.231 56.101 56.100 -0.384 0.000 1.004 178 R CB -0.199 29.796 30.300 -0.509 0.000 0.968 178 R HN 0.666 nan 8.270 nan 0.000 0.438 179 K N 0.000 120.387 120.400 -0.021 0.000 2.780 179 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 179 K CA 0.000 56.300 56.287 0.022 0.000 0.838 179 K CB 0.000 32.509 32.500 0.015 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543