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 1d6v_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LMKPGASVKI ScKATGYTFS SYWIEWVKQR PGHGLEWIGE DATA SEQUENCE IPGSGSTNYN EKFKGKATFT ADTSSNTAYM QLTSEDSAVY YcARGHSYYG DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.990 176.000 -0.017 0.000 1.003 1 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 2 V N 4.812 124.679 119.914 -0.079 0.000 2.479 2 V HA 0.207 4.290 4.120 -0.063 0.000 0.281 2 V C -0.171 175.851 176.094 -0.120 0.000 1.031 2 V CA 0.610 62.753 62.300 -0.260 0.000 1.038 2 V CB 0.457 31.668 31.823 -1.020 0.000 0.981 2 V HN 0.400 nan 8.190 nan 0.000 0.478 3 Q N 4.577 124.352 119.800 -0.041 0.000 2.345 3 Q HA 0.761 5.064 4.340 -0.063 0.000 0.275 3 Q C -1.985 174.029 176.000 0.025 0.000 1.063 3 Q CA -1.077 54.747 55.803 0.035 0.000 0.819 3 Q CB 2.280 31.037 28.738 0.031 0.000 1.356 3 Q HN 0.455 nan 8.270 nan 0.000 0.418 4 L N 2.792 124.048 121.223 0.056 0.000 2.316 4 L HA 0.326 4.628 4.340 -0.063 0.000 0.280 4 L C -0.777 176.113 176.870 0.033 0.000 1.006 4 L CA -0.162 54.695 54.840 0.028 0.000 0.836 4 L CB 1.918 43.996 42.059 0.032 0.000 1.221 4 L HN 0.636 nan 8.230 nan 0.000 0.418 5 Q N 3.154 122.956 119.800 0.002 0.000 2.314 5 Q HA 0.560 4.862 4.340 -0.063 0.000 0.259 5 Q C -0.949 175.064 176.000 0.020 0.000 0.951 5 Q CA -0.644 55.169 55.803 0.016 0.000 0.909 5 Q CB 1.760 30.495 28.738 -0.004 0.000 1.236 5 Q HN 0.496 nan 8.270 nan 0.000 0.444 6 Q N 1.165 120.999 119.800 0.056 0.000 2.215 6 Q HA 0.386 4.688 4.340 -0.063 0.000 0.256 6 Q C -0.275 175.772 176.000 0.079 0.000 0.972 6 Q CA -0.686 55.165 55.803 0.081 0.000 0.889 6 Q CB 1.779 30.590 28.738 0.121 0.000 1.281 6 Q HN 0.814 nan 8.270 nan 0.000 0.456 7 S N -0.129 115.630 115.700 0.097 0.000 2.596 7 S HA 0.345 4.777 4.470 -0.063 0.000 0.260 7 S C 0.546 175.194 174.600 0.081 0.000 1.336 7 S CA -0.613 57.639 58.200 0.088 0.000 0.993 7 S CB 0.407 63.672 63.200 0.107 0.000 0.923 7 S HN 0.718 nan 8.310 nan 0.000 0.567 8 G N -0.238 108.602 108.800 0.066 0.000 2.667 8 G HA2 0.478 4.400 3.960 -0.063 0.000 0.250 8 G HA3 0.478 4.400 3.960 -0.063 0.000 0.250 8 G C 0.283 175.220 174.900 0.062 0.000 1.212 8 G CA -0.437 44.697 45.100 0.056 0.000 0.874 8 G HN 1.188 nan 8.290 nan 0.000 0.561 9 A N -0.063 122.787 122.820 0.051 0.000 2.507 9 A HA 0.469 4.751 4.320 -0.063 0.000 0.235 9 A C 0.345 177.965 177.584 0.060 0.000 1.070 9 A CA 0.330 52.400 52.037 0.055 0.000 0.768 9 A CB 0.209 19.230 19.000 0.035 0.000 1.011 9 A HN 0.578 nan 8.150 nan 0.000 0.502 10 E N -0.079 120.165 120.200 0.073 0.000 2.314 10 E HA 0.472 4.784 4.350 -0.063 0.000 0.272 10 E C -1.743 174.911 176.600 0.090 0.000 0.884 10 E CA -0.733 55.712 56.400 0.075 0.000 0.753 10 E CB 2.050 31.796 29.700 0.076 0.000 1.213 10 E HN 0.471 nan 8.360 nan 0.000 0.432 11 L N 2.888 124.168 121.223 0.095 0.000 2.343 11 L HA 0.565 4.867 4.340 -0.063 0.000 0.278 11 L C -1.421 175.523 176.870 0.124 0.000 0.996 11 L CA -0.414 54.505 54.840 0.133 0.000 0.831 11 L CB 1.254 43.399 42.059 0.144 0.000 1.232 11 L HN 0.492 nan 8.230 nan 0.000 0.413 12 M N 4.056 123.730 119.600 0.124 0.000 2.602 12 M HA 0.561 5.003 4.480 -0.063 0.000 0.312 12 M C -0.527 175.824 176.300 0.085 0.000 1.181 12 M CA -0.538 54.816 55.300 0.090 0.000 0.910 12 M CB 1.959 34.601 32.600 0.070 0.000 1.723 12 M HN 0.341 nan 8.290 nan 0.000 0.459 13 K N 2.142 122.575 120.400 0.056 0.000 2.237 13 K HA 0.451 4.733 4.320 -0.063 0.000 0.270 13 K C -2.503 174.113 176.600 0.027 0.000 1.015 13 K CA -1.640 54.667 56.287 0.034 0.000 0.949 13 K CB -0.039 32.473 32.500 0.019 0.000 0.976 13 K HN 0.342 nan 8.250 nan 0.000 0.472 14 P HA 0.012 nan 4.420 nan 0.000 0.268 14 P C 0.713 178.016 177.300 0.006 0.000 1.205 14 P CA 0.639 63.746 63.100 0.013 0.000 0.771 14 P CB 0.468 32.168 31.700 0.001 0.000 0.858 15 G N 0.855 109.658 108.800 0.005 0.000 2.241 15 G HA2 -0.196 3.727 3.960 -0.063 0.000 0.244 15 G HA3 -0.196 3.727 3.960 -0.063 0.000 0.244 15 G C 0.522 175.420 174.900 -0.003 0.000 0.998 15 G CA 0.161 45.259 45.100 -0.003 0.000 0.621 15 G HN 0.854 nan 8.290 nan 0.000 0.519 16 A N -0.168 122.654 122.820 0.003 0.000 2.249 16 A HA 0.847 5.129 4.320 -0.063 0.000 0.281 16 A C 0.657 178.237 177.584 -0.006 0.000 1.127 16 A CA 0.971 53.008 52.037 0.000 0.000 0.833 16 A CB 0.682 19.687 19.000 0.009 0.000 1.140 16 A HN 1.134 nan 8.150 nan 0.000 0.502 17 S N -1.962 113.731 115.700 -0.013 0.000 2.600 17 S HA 0.665 5.097 4.470 -0.063 0.000 0.300 17 S C -1.016 173.571 174.600 -0.023 0.000 1.087 17 S CA -0.502 57.682 58.200 -0.026 0.000 0.965 17 S CB 1.675 64.853 63.200 -0.037 0.000 1.089 17 S HN 1.274 nan 8.310 nan 0.000 0.496 18 V N 1.757 121.648 119.914 -0.038 0.000 2.888 18 V HA 0.652 4.734 4.120 -0.063 0.000 0.309 18 V C -1.530 174.535 176.094 -0.048 0.000 1.114 18 V CA -0.705 61.578 62.300 -0.029 0.000 0.940 18 V CB 2.009 33.822 31.823 -0.017 0.000 1.021 18 V HN 0.855 nan 8.190 nan 0.000 0.426 19 K N 6.539 126.930 120.400 -0.016 0.000 2.358 19 K HA 0.565 4.848 4.320 -0.063 0.000 0.260 19 K C -1.331 175.310 176.600 0.068 0.000 0.956 19 K CA -0.621 55.668 56.287 0.003 0.000 0.834 19 K CB 1.592 34.093 32.500 0.001 0.000 1.102 19 K HN 0.711 nan 8.250 nan 0.000 0.431 20 I N 3.097 123.703 120.570 0.060 0.000 2.525 20 I HA 0.352 4.484 4.170 -0.063 0.000 0.301 20 I C -0.556 175.711 176.117 0.250 0.000 0.992 20 I CA -0.170 61.210 61.300 0.132 0.000 1.162 20 I CB 1.989 40.046 38.000 0.095 0.000 1.332 20 I HN 0.887 nan 8.210 nan 0.000 0.458 21 S N 6.049 121.893 115.700 0.239 0.000 2.607 21 S HA 0.560 4.993 4.470 -0.063 0.000 0.303 21 S C -0.833 173.842 174.600 0.125 0.000 1.086 21 S CA -0.663 57.608 58.200 0.118 0.000 0.995 21 S CB 1.690 64.904 63.200 0.024 0.000 1.084 21 S HN 0.763 nan 8.310 nan 0.000 0.507 22 c N 2.663 121.258 118.600 -0.008 0.000 2.660 22 c HA 0.705 5.237 4.570 -0.063 0.000 0.336 22 c C -0.867 173.141 174.090 -0.135 0.000 1.058 22 c CA -0.543 55.763 56.329 -0.039 0.000 1.368 22 c CB -0.034 42.412 42.510 -0.107 0.000 1.884 22 c HN 1.006 nan 8.230 nan 0.000 0.454 23 K N 4.304 124.620 120.400 -0.140 0.000 2.248 23 K HA 0.763 5.046 4.320 -0.063 0.000 0.281 23 K C -0.235 176.241 176.600 -0.206 0.000 1.054 23 K CA -0.001 56.156 56.287 -0.217 0.000 0.903 23 K CB 1.028 33.430 32.500 -0.164 0.000 1.077 23 K HN 0.809 nan 8.250 nan 0.000 0.474 24 A N 3.454 126.068 122.820 -0.344 0.000 2.324 24 A HA 0.760 5.042 4.320 -0.063 0.000 0.330 24 A C -0.520 176.835 177.584 -0.382 0.000 1.165 24 A CA -0.253 51.625 52.037 -0.264 0.000 0.813 24 A CB 0.676 19.589 19.000 -0.144 0.000 1.197 24 A HN 0.923 nan 8.150 nan 0.000 0.484 25 T N -2.334 112.065 114.554 -0.258 0.000 2.821 25 T HA 0.637 4.949 4.350 -0.063 0.000 0.306 25 T C 0.530 175.128 174.700 -0.170 0.000 1.313 25 T CA 0.156 62.099 62.100 -0.261 0.000 1.012 25 T CB 1.080 69.846 68.868 -0.169 0.000 1.298 25 T HN 2.449 nan 8.240 nan 0.000 0.502 26 G N 0.420 109.130 108.800 -0.151 0.000 2.143 26 G HA2 -0.041 3.881 3.960 -0.063 0.000 0.249 26 G HA3 -0.041 3.881 3.960 -0.063 0.000 0.249 26 G C -0.185 174.722 174.900 0.011 0.000 0.981 26 G CA 1.043 46.107 45.100 -0.060 0.000 0.665 26 G HN 2.112 nan 8.290 nan 0.000 0.528 27 Y N -3.139 117.095 120.300 -0.110 0.000 2.741 27 Y HA 0.625 5.141 4.550 -0.057 0.000 0.339 27 Y C -0.045 175.865 175.900 0.017 0.000 1.226 27 Y CA -0.822 57.234 58.100 -0.074 0.000 1.072 27 Y CB 0.230 38.563 38.460 -0.210 0.000 1.331 27 Y HN 0.198 nan 8.280 nan 0.000 0.453 28 T N 3.971 118.645 114.554 0.201 0.000 2.961 28 T HA 0.037 4.349 4.350 -0.063 0.000 0.270 28 T C 0.687 175.534 174.700 0.245 0.000 0.926 28 T CA 0.037 62.229 62.100 0.152 0.000 1.112 28 T CB -0.547 68.434 68.868 0.189 0.000 0.926 28 T HN 0.598 nan 8.240 nan 0.000 0.612 29 F N 3.215 123.015 119.950 -0.250 0.000 2.111 29 F HA -0.244 4.243 4.527 -0.066 0.000 0.300 29 F C 2.358 178.191 175.800 0.055 0.000 1.088 29 F CA 1.592 59.494 58.000 -0.162 0.000 1.243 29 F CB -0.567 38.299 39.000 -0.223 0.000 0.996 29 F HN 0.450 nan 8.300 nan 0.000 0.483 30 S N -0.948 114.774 115.700 0.036 0.000 2.423 30 S HA -0.121 4.311 4.470 -0.063 0.000 0.231 30 S C 1.980 176.484 174.600 -0.159 0.000 1.014 30 S CA 1.133 59.257 58.200 -0.127 0.000 0.965 30 S CB -0.419 62.738 63.200 -0.072 0.000 0.785 30 S HN 0.565 nan 8.310 nan 0.000 0.495 31 S N -0.563 115.117 115.700 -0.033 0.000 2.556 31 S HA 0.234 4.667 4.470 -0.063 0.000 0.216 31 S C -0.102 174.291 174.600 -0.345 0.000 0.970 31 S CA -0.399 57.695 58.200 -0.177 0.000 0.912 31 S CB -0.189 62.930 63.200 -0.135 0.000 0.790 31 S HN 0.370 nan 8.310 nan 0.000 0.504 32 Y N 0.548 120.786 120.300 -0.105 0.000 2.360 32 Y HA 0.548 5.061 4.550 -0.062 0.000 0.337 32 Y C -0.168 175.592 175.900 -0.234 0.000 1.039 32 Y CA -1.712 56.309 58.100 -0.132 0.000 1.109 32 Y CB 0.558 38.970 38.460 -0.080 0.000 1.201 32 Y HN 0.157 nan 8.280 nan 0.000 0.458 33 W N 3.925 125.161 121.300 -0.107 0.000 2.170 33 W HA 0.354 4.974 4.660 -0.065 0.000 0.336 33 W C -0.580 175.872 176.519 -0.112 0.000 1.283 33 W CA -0.217 57.053 57.345 -0.124 0.000 1.224 33 W CB 0.385 29.787 29.460 -0.097 0.000 1.132 33 W HN 0.145 nan 8.180 nan 0.000 0.571 34 I N 3.422 124.033 120.570 0.069 0.000 2.362 34 I HA 0.182 4.315 4.170 -0.063 0.000 0.289 34 I C 0.018 175.995 176.117 -0.233 0.000 0.994 34 I CA -1.316 59.898 61.300 -0.144 0.000 1.158 34 I CB 0.934 38.817 38.000 -0.195 0.000 1.315 34 I HN 0.356 nan 8.210 nan 0.000 0.451 35 E N 5.149 125.147 120.200 -0.337 0.000 2.242 35 E HA 0.377 4.689 4.350 -0.063 0.000 0.275 35 E C -1.401 174.851 176.600 -0.581 0.000 1.002 35 E CA -0.360 55.863 56.400 -0.294 0.000 0.841 35 E CB 1.811 31.444 29.700 -0.113 0.000 1.109 35 E HN 0.358 nan 8.360 nan 0.000 0.394 36 W N 0.915 121.986 121.300 -0.381 0.000 2.739 36 W HA 0.489 5.116 4.660 -0.055 0.000 0.331 36 W C -0.688 175.738 176.519 -0.155 0.000 1.049 36 W CA -0.610 56.598 57.345 -0.228 0.000 1.234 36 W CB 1.540 30.867 29.460 -0.220 0.000 1.404 36 W HN 0.085 nan 8.180 nan 0.000 0.477 37 V N 3.015 123.110 119.914 0.301 0.000 2.876 37 V HA 0.505 4.588 4.120 -0.063 0.000 0.312 37 V C -0.584 175.715 176.094 0.342 0.000 1.085 37 V CA -1.529 60.952 62.300 0.303 0.000 0.945 37 V CB 2.097 34.168 31.823 0.414 0.000 1.017 37 V HN 0.427 nan 8.190 nan 0.000 0.428 38 K N 3.243 123.770 120.400 0.212 0.000 2.270 38 K HA 0.608 4.890 4.320 -0.063 0.000 0.255 38 K C -1.057 175.603 176.600 0.100 0.000 0.936 38 K CA -0.582 55.728 56.287 0.038 0.000 0.809 38 K CB 1.912 34.447 32.500 0.059 0.000 1.131 38 K HN 0.758 nan 8.250 nan 0.000 0.427 39 Q N 4.621 124.427 119.800 0.010 0.000 2.303 39 Q HA 0.282 4.585 4.340 -0.063 0.000 0.267 39 Q C -1.443 174.578 176.000 0.034 0.000 1.011 39 Q CA -0.694 55.166 55.803 0.095 0.000 0.740 39 Q CB 1.444 30.310 28.738 0.213 0.000 1.250 39 Q HN 0.604 nan 8.270 nan 0.000 0.458 40 R N 3.520 124.079 120.500 0.098 0.000 2.474 40 R HA 0.514 4.817 4.340 -0.063 0.000 0.295 40 R C -2.264 174.103 176.300 0.111 0.000 0.980 40 R CA -1.708 54.447 56.100 0.092 0.000 0.934 40 R CB 1.195 31.571 30.300 0.128 0.000 1.101 40 R HN 0.475 nan 8.270 nan 0.000 0.469 41 P HA -0.011 nan 4.420 nan 0.000 0.268 41 P C 0.225 177.583 177.300 0.096 0.000 1.205 41 P CA 0.513 63.665 63.100 0.088 0.000 0.771 41 P CB 0.809 32.555 31.700 0.076 0.000 0.858 42 G N 1.269 110.129 108.800 0.101 0.000 2.184 42 G HA2 -0.289 3.633 3.960 -0.063 0.000 0.264 42 G HA3 -0.289 3.633 3.960 -0.063 0.000 0.264 42 G C 0.547 175.563 174.900 0.193 0.000 0.975 42 G CA 0.384 45.550 45.100 0.109 0.000 0.642 42 G HN 0.812 nan 8.290 nan 0.000 0.536 43 H N -0.267 118.842 119.070 0.065 0.000 2.665 43 H HA 0.413 4.931 4.556 -0.062 0.000 0.248 43 H C 1.681 177.063 175.328 0.089 0.000 1.175 43 H CA -0.087 56.008 56.048 0.078 0.000 0.952 43 H CB 0.080 29.896 29.762 0.090 0.000 1.883 43 H HN 1.015 nan 8.280 nan 0.000 0.623 44 G N 1.226 110.106 108.800 0.134 0.000 2.564 44 G HA2 -0.335 3.587 3.960 -0.063 0.000 0.309 44 G HA3 -0.335 3.587 3.960 -0.063 0.000 0.309 44 G C -0.163 174.797 174.900 0.099 0.000 1.320 44 G CA -0.009 45.140 45.100 0.082 0.000 0.941 44 G HN 0.258 nan 8.290 nan 0.000 0.543 45 L N 0.475 121.754 121.223 0.093 0.000 2.325 45 L HA 0.590 4.892 4.340 -0.063 0.000 0.279 45 L C 0.509 177.471 176.870 0.154 0.000 1.054 45 L CA -0.338 54.590 54.840 0.147 0.000 0.804 45 L CB 1.427 43.581 42.059 0.158 0.000 1.200 45 L HN 0.608 nan 8.230 nan 0.000 0.436 46 E N 1.328 121.652 120.200 0.206 0.000 2.248 46 E HA 0.190 4.502 4.350 -0.063 0.000 0.267 46 E C -1.719 175.051 176.600 0.284 0.000 0.877 46 E CA -0.730 55.814 56.400 0.240 0.000 0.759 46 E CB 2.658 32.533 29.700 0.293 0.000 1.182 46 E HN 0.409 nan 8.360 nan 0.000 0.418 47 W N 4.501 125.864 121.300 0.104 0.000 2.351 47 W HA 0.312 4.932 4.660 -0.067 0.000 0.311 47 W C -0.016 176.495 176.519 -0.014 0.000 1.168 47 W CA -0.146 57.240 57.345 0.069 0.000 1.200 47 W CB 0.489 29.992 29.460 0.072 0.000 1.221 47 W HN 0.614 nan 8.180 nan 0.000 0.519 48 I N 4.137 124.386 120.570 -0.534 0.000 2.729 48 I HA 0.389 4.521 4.170 -0.063 0.000 0.256 48 I C 1.381 177.131 176.117 -0.612 0.000 1.115 48 I CA 0.879 61.748 61.300 -0.719 0.000 1.446 48 I CB -0.311 37.392 38.000 -0.496 0.000 1.176 48 I HN 0.588 nan 8.210 nan 0.000 0.446 49 G N 0.752 108.870 108.800 -1.137 0.000 2.333 49 G HA2 0.332 4.254 3.960 -0.063 0.000 0.288 49 G HA3 0.332 4.254 3.960 -0.063 0.000 0.288 49 G C -1.836 172.535 174.900 -0.882 0.000 1.286 49 G CA -0.521 43.828 45.100 -1.251 0.000 0.865 49 G HN 0.272 nan 8.290 nan 0.000 0.506 50 E N -1.427 118.521 120.200 -0.420 0.000 2.445 50 E HA 0.801 5.114 4.350 -0.063 0.000 0.279 50 E C -0.662 175.923 176.600 -0.025 0.000 1.018 50 E CA -0.992 55.276 56.400 -0.219 0.000 0.816 50 E CB 2.515 32.325 29.700 0.185 0.000 1.356 50 E HN 0.962 nan 8.360 nan 0.000 0.462 51 I N -0.841 119.812 120.570 0.139 0.000 3.848 51 I HA 0.577 4.709 4.170 -0.063 0.000 0.280 51 I C -2.835 173.275 176.117 -0.012 0.000 1.127 51 I CA -2.281 59.122 61.300 0.172 0.000 1.295 51 I CB 2.770 40.804 38.000 0.057 0.000 1.270 51 I HN 0.465 nan 8.210 nan 0.000 0.418 52 P HA 0.414 nan 4.420 nan 0.000 0.323 52 P C -0.577 176.527 177.300 -0.326 0.000 1.596 52 P CA 0.366 63.181 63.100 -0.475 0.000 1.278 52 P CB 2.319 33.429 31.700 -0.983 0.000 1.544 53 G N 2.312 111.001 108.800 -0.186 0.000 2.779 53 G HA2 -0.281 3.641 3.960 -0.063 0.000 0.230 53 G HA3 -0.281 3.641 3.960 -0.063 0.000 0.230 53 G C 0.514 175.325 174.900 -0.148 0.000 1.243 53 G CA 0.863 45.885 45.100 -0.130 0.000 0.769 53 G HN 0.808 nan 8.290 nan 0.000 0.516 54 S N 0.076 115.636 115.700 -0.233 0.000 2.664 54 S HA 0.572 5.004 4.470 -0.063 0.000 0.304 54 S C 1.574 176.012 174.600 -0.270 0.000 1.099 54 S CA 0.907 58.968 58.200 -0.232 0.000 1.003 54 S CB 1.157 64.200 63.200 -0.262 0.000 1.092 54 S HN 2.259 nan 8.310 nan 0.000 0.525 55 G N 1.785 110.495 108.800 -0.150 0.000 2.362 55 G HA2 -0.395 3.527 3.960 -0.063 0.000 0.308 55 G HA3 -0.395 3.527 3.960 -0.063 0.000 0.308 55 G C 1.106 176.026 174.900 0.033 0.000 0.986 55 G CA 1.764 46.845 45.100 -0.031 0.000 0.739 55 G HN 1.530 nan 8.290 nan 0.000 0.517 56 S N -1.374 114.286 115.700 -0.068 0.000 2.767 56 S HA -0.371 4.061 4.470 -0.063 0.000 0.535 56 S C 1.344 176.052 174.600 0.179 0.000 0.927 56 S CA 3.461 61.665 58.200 0.007 0.000 3.369 56 S CB -1.179 62.063 63.200 0.069 0.000 2.336 56 S HN 2.411 nan 8.310 nan 0.000 0.547 57 T N -0.435 114.282 114.554 0.271 0.000 2.906 57 T HA 0.737 5.049 4.350 -0.063 0.000 0.295 57 T C -1.167 173.674 174.700 0.235 0.000 1.061 57 T CA -0.770 61.497 62.100 0.277 0.000 1.000 57 T CB 1.813 70.772 68.868 0.152 0.000 1.103 57 T HN 0.585 nan 8.240 nan 0.000 0.486 58 N N 0.863 119.642 118.700 0.131 0.000 2.430 58 N HA 0.520 5.223 4.740 -0.063 0.000 0.290 58 N C -1.829 173.714 175.510 0.055 0.000 1.063 58 N CA -0.625 52.526 53.050 0.169 0.000 0.883 58 N CB 1.617 40.240 38.487 0.228 0.000 1.465 58 N HN 0.579 nan 8.380 nan 0.000 0.493 59 Y N 0.361 120.802 120.300 0.235 0.000 2.446 59 Y HA 0.378 4.891 4.550 -0.061 0.000 0.338 59 Y C 0.394 176.433 175.900 0.232 0.000 1.055 59 Y CA -1.031 57.146 58.100 0.129 0.000 1.101 59 Y CB 1.036 39.504 38.460 0.014 0.000 1.221 59 Y HN 0.458 nan 8.280 nan 0.000 0.460 60 N N 2.235 121.172 118.700 0.395 0.000 2.475 60 N HA -0.041 4.661 4.740 -0.063 0.000 0.267 60 N C -0.605 175.132 175.510 0.378 0.000 1.169 60 N CA -0.222 53.119 53.050 0.485 0.000 0.947 60 N CB 0.765 39.589 38.487 0.561 0.000 1.061 60 N HN 0.628 nan 8.380 nan 0.000 0.466 61 E N 3.522 123.890 120.200 0.280 0.000 2.238 61 E HA 0.069 4.381 4.350 -0.063 0.000 0.264 61 E C 0.349 177.042 176.600 0.155 0.000 1.136 61 E CA 0.544 57.050 56.400 0.177 0.000 0.929 61 E CB -0.018 29.759 29.700 0.130 0.000 1.010 61 E HN 0.805 nan 8.360 nan 0.000 0.440 62 K N 2.947 123.409 120.400 0.104 0.000 1.077 62 K HA -0.069 4.213 4.320 -0.063 0.000 0.067 62 K C 0.074 176.556 176.600 -0.198 0.000 2.440 62 K CA 0.152 56.419 56.287 -0.034 0.000 0.996 62 K CB -1.027 31.471 32.500 -0.004 0.000 2.722 62 K HN 0.367 nan 8.250 nan 0.000 0.324 63 F N 2.408 122.389 119.950 0.051 0.000 2.695 63 F HA 0.374 4.865 4.527 -0.060 0.000 0.303 63 F C 0.428 176.167 175.800 -0.103 0.000 1.091 63 F CA -0.179 57.824 58.000 0.006 0.000 1.300 63 F CB 0.716 39.743 39.000 0.045 0.000 1.071 63 F HN -0.166 nan 8.300 nan 0.000 0.578 64 K N 0.643 121.056 120.400 0.021 0.000 2.412 64 K HA 0.402 4.684 4.320 -0.063 0.000 0.284 64 K C 1.007 177.498 176.600 -0.182 0.000 1.046 64 K CA 0.885 57.066 56.287 -0.177 0.000 0.999 64 K CB 0.126 32.558 32.500 -0.114 0.000 0.941 64 K HN 0.333 nan 8.250 nan 0.000 0.474 65 G N 3.599 112.241 108.800 -0.263 0.000 2.308 65 G HA2 -0.314 3.608 3.960 -0.063 0.000 0.221 65 G HA3 -0.314 3.608 3.960 -0.063 0.000 0.221 65 G C 0.993 175.808 174.900 -0.142 0.000 1.032 65 G CA 0.437 45.428 45.100 -0.181 0.000 0.623 65 G HN 0.559 nan 8.290 nan 0.000 0.506 66 K N 1.465 121.803 120.400 -0.104 0.000 2.166 66 K HA 0.680 4.962 4.320 -0.063 0.000 0.201 66 K C 1.089 177.653 176.600 -0.060 0.000 1.052 66 K CA 1.750 58.011 56.287 -0.044 0.000 0.969 66 K CB -0.020 32.493 32.500 0.021 0.000 0.761 66 K HN 1.157 nan 8.250 nan 0.000 0.459 67 A N -0.137 122.618 122.820 -0.108 0.000 2.350 67 A HA 0.688 4.970 4.320 -0.063 0.000 0.324 67 A C -1.132 176.211 177.584 -0.403 0.000 1.118 67 A CA -0.602 51.304 52.037 -0.219 0.000 0.783 67 A CB 1.540 20.431 19.000 -0.181 0.000 1.236 67 A HN 0.156 nan 8.150 nan 0.000 0.457 68 T N 2.016 116.364 114.554 -0.343 0.000 3.011 68 T HA 0.528 4.840 4.350 -0.063 0.000 0.303 68 T C -0.889 173.756 174.700 -0.092 0.000 0.997 68 T CA -0.044 61.912 62.100 -0.239 0.000 1.007 68 T CB 0.369 69.151 68.868 -0.144 0.000 1.017 68 T HN 0.400 nan 8.240 nan 0.000 0.443 69 F N 2.202 122.250 119.950 0.163 0.000 2.422 69 F HA 0.718 5.209 4.527 -0.060 0.000 0.333 69 F C 1.190 177.053 175.800 0.105 0.000 1.095 69 F CA -0.861 57.151 58.000 0.020 0.000 1.038 69 F CB 1.864 40.847 39.000 -0.028 0.000 1.156 69 F HN 0.565 nan 8.300 nan 0.000 0.483 70 T N -0.339 114.427 114.554 0.353 0.000 2.816 70 T HA 0.859 5.172 4.350 -0.063 0.000 0.299 70 T C -1.341 173.582 174.700 0.371 0.000 1.230 70 T CA -1.027 61.249 62.100 0.292 0.000 1.007 70 T CB 1.877 70.871 68.868 0.209 0.000 1.289 70 T HN 0.962 nan 8.240 nan 0.000 0.508 71 A N 1.132 124.140 122.820 0.314 0.000 2.488 71 A HA 0.653 4.936 4.320 -0.063 0.000 0.295 71 A C -1.576 176.216 177.584 0.346 0.000 1.045 71 A CA -0.689 51.561 52.037 0.355 0.000 0.703 71 A CB 1.712 20.802 19.000 0.150 0.000 1.271 71 A HN 0.884 nan 8.150 nan 0.000 0.400 72 D N 2.164 122.821 120.400 0.428 0.000 2.373 72 D HA 0.326 4.928 4.640 -0.063 0.000 0.227 72 D C 1.158 177.629 176.300 0.286 0.000 1.091 72 D CA 0.449 54.633 54.000 0.307 0.000 0.840 72 D CB 1.664 42.653 40.800 0.314 0.000 1.060 72 D HN 0.409 nan 8.370 nan 0.000 0.502 73 T N 1.682 116.379 114.554 0.239 0.000 2.833 73 T HA -0.157 4.156 4.350 -0.063 0.000 0.269 73 T C 1.735 176.497 174.700 0.104 0.000 1.054 73 T CA 2.157 64.392 62.100 0.225 0.000 1.135 73 T CB 0.034 68.983 68.868 0.134 0.000 0.869 73 T HN 0.439 nan 8.240 nan 0.000 0.466 74 S N 0.688 116.427 115.700 0.064 0.000 2.414 74 S HA -0.024 4.408 4.470 -0.063 0.000 0.227 74 S C 2.137 176.725 174.600 -0.020 0.000 1.022 74 S CA 1.128 59.339 58.200 0.018 0.000 0.958 74 S CB -0.396 62.817 63.200 0.021 0.000 0.797 74 S HN 0.617 nan 8.310 nan 0.000 0.493 75 S N 0.915 116.602 115.700 -0.022 0.000 2.539 75 S HA 0.224 4.656 4.470 -0.063 0.000 0.221 75 S C 0.075 174.531 174.600 -0.239 0.000 0.987 75 S CA -0.314 57.837 58.200 -0.081 0.000 0.929 75 S CB -0.596 62.595 63.200 -0.015 0.000 0.832 75 S HN 0.329 nan 8.310 nan 0.000 0.492 76 N N 1.278 119.775 118.700 -0.338 0.000 2.705 76 N HA -0.120 4.582 4.740 -0.063 0.000 0.255 76 N C -1.017 173.778 175.510 -1.191 0.000 1.008 76 N CA 1.353 53.763 53.050 -1.066 0.000 0.742 76 N CB -1.993 35.972 38.487 -0.870 0.000 0.906 76 N HN 0.520 nan 8.380 nan 0.000 0.541 77 T N -0.417 113.795 114.554 -0.569 0.000 2.881 77 T HA 0.787 5.100 4.350 -0.063 0.000 0.290 77 T C -0.122 174.538 174.700 -0.067 0.000 1.000 77 T CA -0.237 61.639 62.100 -0.374 0.000 0.978 77 T CB 1.991 70.658 68.868 -0.335 0.000 0.997 77 T HN 0.368 nan 8.240 nan 0.000 0.443 78 A N 2.885 125.701 122.820 -0.007 0.000 2.325 78 A HA 0.873 5.155 4.320 -0.063 0.000 0.333 78 A C -1.616 175.977 177.584 0.016 0.000 1.155 78 A CA -0.583 51.590 52.037 0.226 0.000 0.814 78 A CB 0.746 19.986 19.000 0.401 0.000 1.206 78 A HN 0.825 nan 8.150 nan 0.000 0.482 79 Y N 0.149 120.683 120.300 0.390 0.000 2.462 79 Y HA 0.634 5.148 4.550 -0.060 0.000 0.346 79 Y C -0.007 175.851 175.900 -0.070 0.000 0.976 79 Y CA -0.532 57.694 58.100 0.210 0.000 1.044 79 Y CB 2.439 40.970 38.460 0.118 0.000 1.230 79 Y HN 0.705 nan 8.280 nan 0.000 0.455 80 M N 3.829 123.277 119.600 -0.252 0.000 2.197 80 M HA 0.391 4.834 4.480 -0.063 0.000 0.301 80 M C -1.378 174.769 176.300 -0.254 0.000 0.987 80 M CA -0.478 54.507 55.300 -0.524 0.000 0.921 80 M CB 1.644 33.431 32.600 -1.356 0.000 1.569 80 M HN 0.859 nan 8.290 nan 0.000 0.431 81 Q N 4.577 124.274 119.800 -0.173 0.000 2.248 81 Q HA 0.880 5.182 4.340 -0.063 0.000 0.263 81 Q C -2.006 173.894 176.000 -0.166 0.000 1.007 81 Q CA -0.705 55.015 55.803 -0.140 0.000 0.877 81 Q CB 1.857 30.540 28.738 -0.092 0.000 1.315 81 Q HN 0.866 nan 8.270 nan 0.000 0.454 82 L N 1.389 122.616 121.223 0.007 0.000 2.643 82 L HA 0.447 4.749 4.340 -0.063 0.000 0.256 82 L C -0.953 175.935 176.870 0.030 0.000 0.931 82 L CA -0.664 54.193 54.840 0.029 0.000 0.895 82 L CB 2.470 44.553 42.059 0.039 0.000 1.430 82 L HN 0.950 nan 8.230 nan 0.000 0.419 83 T N -3.264 111.316 114.554 0.044 0.000 2.864 83 T HA 0.332 4.644 4.350 -0.063 0.000 0.289 83 T C 0.923 175.656 174.700 0.056 0.000 1.082 83 T CA 0.039 62.160 62.100 0.035 0.000 1.009 83 T CB 1.696 70.577 68.868 0.021 0.000 1.234 83 T HN 0.631 nan 8.240 nan 0.000 0.526 84 S N -0.429 115.297 115.700 0.043 0.000 2.419 84 S HA -0.164 4.269 4.470 -0.063 0.000 0.235 84 S C 1.638 176.277 174.600 0.065 0.000 1.019 84 S CA 1.439 59.671 58.200 0.054 0.000 0.982 84 S CB -0.811 62.406 63.200 0.028 0.000 0.789 84 S HN 0.844 nan 8.310 nan 0.000 0.490 85 E N 1.347 121.579 120.200 0.054 0.000 2.204 85 E HA -0.157 4.155 4.350 -0.063 0.000 0.195 85 E C 0.885 177.557 176.600 0.120 0.000 0.990 85 E CA 1.336 57.772 56.400 0.060 0.000 0.821 85 E CB -0.094 29.627 29.700 0.035 0.000 0.750 85 E HN 0.602 nan 8.360 nan 0.000 0.477 86 D N 0.052 120.540 120.400 0.146 0.000 2.347 86 D HA -0.004 4.598 4.640 -0.063 0.000 0.213 86 D C 0.053 176.513 176.300 0.267 0.000 0.985 86 D CA 0.228 54.374 54.000 0.243 0.000 0.879 86 D CB 0.246 41.180 40.800 0.222 0.000 0.919 86 D HN -0.040 nan 8.370 nan 0.000 0.526 87 S N 0.586 116.396 115.700 0.183 0.000 2.516 87 S HA 0.433 4.865 4.470 -0.063 0.000 0.282 87 S C 0.297 174.970 174.600 0.122 0.000 1.286 87 S CA -0.228 58.075 58.200 0.172 0.000 1.066 87 S CB 1.001 64.288 63.200 0.145 0.000 0.884 87 S HN 0.384 nan 8.310 nan 0.000 0.491 88 A N 3.082 125.948 122.820 0.077 0.000 2.489 88 A HA 0.531 4.813 4.320 -0.063 0.000 0.293 88 A C -1.350 176.126 177.584 -0.180 0.000 1.004 88 A CA -0.759 51.222 52.037 -0.092 0.000 0.626 88 A CB 0.441 19.275 19.000 -0.277 0.000 1.345 88 A HN 0.530 nan 8.150 nan 0.000 0.447 89 V N 0.769 120.539 119.914 -0.241 0.000 2.481 89 V HA 0.506 4.589 4.120 -0.063 0.000 0.286 89 V C -1.047 174.745 176.094 -0.503 0.000 1.042 89 V CA -0.062 62.069 62.300 -0.280 0.000 0.928 89 V CB 0.937 32.593 31.823 -0.278 0.000 0.986 89 V HN 0.675 nan 8.190 nan 0.000 0.462 90 Y N 3.869 124.089 120.300 -0.132 0.000 2.335 90 Y HA 0.621 5.133 4.550 -0.062 0.000 0.338 90 Y C -0.459 175.433 175.900 -0.013 0.000 0.977 90 Y CA -0.498 57.621 58.100 0.033 0.000 1.114 90 Y CB 1.421 39.976 38.460 0.158 0.000 1.182 90 Y HN 0.531 nan 8.280 nan 0.000 0.463 91 Y N 1.822 122.360 120.300 0.397 0.000 2.429 91 Y HA 0.572 5.094 4.550 -0.047 0.000 0.342 91 Y C 0.211 176.185 175.900 0.122 0.000 1.004 91 Y CA -1.377 56.913 58.100 0.317 0.000 1.075 91 Y CB 1.305 40.048 38.460 0.472 0.000 1.214 91 Y HN 0.699 nan 8.280 nan 0.000 0.455 92 c N 0.566 119.162 118.600 -0.006 0.000 2.358 92 c HA 1.029 5.562 4.570 -0.063 0.000 0.354 92 c C -0.069 173.784 174.090 -0.394 0.000 1.183 92 c CA -0.774 55.173 56.329 -0.637 0.000 2.150 92 c CB 0.514 42.330 42.510 -1.157 0.000 2.361 92 c HN 1.049 nan 8.230 nan 0.000 0.535 93 A N 1.674 124.157 122.820 -0.562 0.000 2.574 93 A HA 0.781 5.064 4.320 -0.063 0.000 0.297 93 A C -0.841 176.511 177.584 -0.386 0.000 1.062 93 A CA -0.612 51.083 52.037 -0.570 0.000 0.686 93 A CB 1.098 19.363 19.000 -1.225 0.000 1.285 93 A HN 1.017 nan 8.150 nan 0.000 0.403 94 R N 1.262 121.611 120.500 -0.251 0.000 2.221 94 R HA 0.478 4.780 4.340 -0.063 0.000 0.327 94 R C 0.746 176.992 176.300 -0.091 0.000 1.033 94 R CA 0.613 56.617 56.100 -0.159 0.000 0.887 94 R CB 0.872 31.018 30.300 -0.257 0.000 1.057 94 R HN 0.952 nan 8.270 nan 0.000 0.455 95 G N 2.504 111.318 108.800 0.024 0.000 3.137 95 G HA2 -0.006 3.917 3.960 -0.063 0.000 0.163 95 G HA3 -0.006 3.917 3.960 -0.063 0.000 0.163 95 G C -0.363 174.701 174.900 0.274 0.000 1.602 95 G CA -0.256 44.915 45.100 0.118 0.000 1.067 95 G HN 0.785 nan 8.290 nan 0.000 0.568 96 H N -0.646 118.558 119.070 0.223 0.000 2.488 96 H HA 0.606 5.123 4.556 -0.065 0.000 0.347 96 H C -1.070 174.385 175.328 0.211 0.000 1.174 96 H CA 0.091 56.270 56.048 0.219 0.000 1.307 96 H CB 1.424 31.249 29.762 0.105 0.000 1.517 96 H HN 0.379 nan 8.280 nan 0.000 0.554 97 S N 1.595 117.188 115.700 -0.178 0.000 2.542 97 S HA 0.144 4.577 4.470 -0.063 0.000 0.293 97 S C 0.570 175.158 174.600 -0.021 0.000 1.089 97 S CA -0.716 57.179 58.200 -0.509 0.000 0.961 97 S CB 0.865 63.225 63.200 -1.400 0.000 1.062 97 S HN 0.626 nan 8.310 nan 0.000 0.483 98 Y N 4.079 124.318 120.300 -0.102 0.000 2.062 98 Y HA -0.289 4.224 4.550 -0.063 0.000 0.273 98 Y C 1.626 177.601 175.900 0.124 0.000 1.206 98 Y CA 2.961 61.099 58.100 0.062 0.000 1.125 98 Y CB -0.761 37.709 38.460 0.017 0.000 0.951 98 Y HN 0.930 nan 8.280 nan 0.000 0.501 99 Y N 0.393 120.605 120.300 -0.148 0.000 2.466 99 Y HA 0.414 4.929 4.550 -0.059 0.000 0.272 99 Y C 1.547 177.390 175.900 -0.094 0.000 1.169 99 Y CA -0.543 57.433 58.100 -0.207 0.000 1.285 99 Y CB -0.994 37.383 38.460 -0.138 0.000 1.078 99 Y HN 0.137 nan 8.280 nan 0.000 0.523 100 G N 1.543 110.349 108.800 0.010 0.000 2.511 100 G HA2 -0.185 3.737 3.960 -0.063 0.000 1.021 100 G HA3 -0.185 3.737 3.960 -0.063 0.000 1.021 100 G C -0.381 174.517 174.900 -0.004 0.000 1.034 100 G CA 1.040 46.134 45.100 -0.009 0.000 1.318 100 G HN 0.530 nan 8.290 nan 0.000 0.963 101 D N -2.467 117.905 120.400 -0.046 0.000 2.602 101 D HA 0.418 5.020 4.640 -0.063 0.000 0.236 101 D C -1.560 174.655 176.300 -0.141 0.000 1.209 101 D CA -0.303 53.661 54.000 -0.060 0.000 0.831 101 D CB 1.579 42.281 40.800 -0.164 0.000 1.478 101 D HN 0.305 nan 8.370 nan 0.000 0.438 102 Y N -0.275 119.951 120.300 -0.122 0.000 2.364 102 Y HA 0.372 4.910 4.550 -0.020 0.000 0.340 102 Y C -0.584 175.268 175.900 -0.082 0.000 0.975 102 Y CA -0.746 57.330 58.100 -0.040 0.000 1.089 102 Y CB 1.697 40.094 38.460 -0.104 0.000 1.192 102 Y HN 0.256 nan 8.280 nan 0.000 0.454 103 W N 1.624 122.944 121.300 0.033 0.000 2.606 103 W HA 0.632 5.249 4.660 -0.072 0.000 0.332 103 W C 0.452 177.000 176.519 0.048 0.000 1.052 103 W CA -0.704 56.642 57.345 0.001 0.000 1.223 103 W CB 1.591 31.003 29.460 -0.080 0.000 1.383 103 W HN 0.668 nan 8.180 nan 0.000 0.524 104 G N 1.442 110.418 108.800 0.293 0.000 2.616 104 G HA2 0.127 4.050 3.960 -0.063 0.000 0.268 104 G HA3 0.127 4.050 3.960 -0.063 0.000 0.268 104 G C 0.624 175.733 174.900 0.348 0.000 1.213 104 G CA -0.407 44.836 45.100 0.239 0.000 0.926 104 G HN 0.558 nan 8.290 nan 0.000 0.523 105 Q N -0.103 119.850 119.800 0.256 0.000 2.451 105 Q HA 0.244 4.546 4.340 -0.063 0.000 0.206 105 Q C 0.794 176.973 176.000 0.298 0.000 0.947 105 Q CA 0.947 56.901 55.803 0.250 0.000 0.937 105 Q CB -0.240 28.586 28.738 0.147 0.000 1.025 105 Q HN 1.759 nan 8.270 nan 0.000 0.511 106 G N 0.169 109.129 108.800 0.267 0.000 2.692 106 G HA2 -0.143 3.779 3.960 -0.063 0.000 0.686 106 G HA3 -0.143 3.779 3.960 -0.063 0.000 0.686 106 G C -0.948 173.929 174.900 -0.038 0.000 1.243 106 G CA -0.255 44.787 45.100 -0.096 0.000 0.782 106 G HN 0.185 nan 8.290 nan 0.000 0.625 107 T N 1.076 115.605 114.554 -0.041 0.000 2.890 107 T HA 0.601 4.914 4.350 -0.063 0.000 0.295 107 T C 0.277 175.029 174.700 0.087 0.000 0.993 107 T CA 0.305 62.450 62.100 0.075 0.000 0.979 107 T CB 1.495 70.462 68.868 0.165 0.000 0.967 107 T HN 1.217 nan 8.240 nan 0.000 0.441 108 S N 2.910 118.646 115.700 0.060 0.000 2.523 108 S HA 0.546 4.978 4.470 -0.063 0.000 0.275 108 S C -0.256 174.427 174.600 0.138 0.000 1.281 108 S CA -0.425 57.819 58.200 0.073 0.000 1.050 108 S CB 0.208 63.431 63.200 0.039 0.000 0.937 108 S HN 0.490 nan 8.310 nan 0.000 0.492 109 V N 5.345 125.379 119.914 0.200 0.000 2.483 109 V HA 0.448 4.530 4.120 -0.063 0.000 0.297 109 V C -0.159 176.050 176.094 0.192 0.000 1.027 109 V CA -0.630 61.797 62.300 0.212 0.000 0.855 109 V CB 2.027 34.032 31.823 0.304 0.000 0.995 109 V HN 0.964 nan 8.190 nan 0.000 0.424 110 T N 4.393 119.046 114.554 0.165 0.000 2.823 110 T HA 0.627 4.940 4.350 -0.063 0.000 0.279 110 T C -0.513 174.301 174.700 0.191 0.000 0.998 110 T CA -0.436 61.776 62.100 0.185 0.000 0.994 110 T CB 1.783 70.767 68.868 0.194 0.000 0.960 110 T HN 0.320 nan 8.240 nan 0.000 0.448 111 V N 2.930 122.953 119.914 0.181 0.000 2.378 111 V HA 0.791 4.873 4.120 -0.063 0.000 0.288 111 V C -0.160 176.013 176.094 0.131 0.000 1.016 111 V CA -0.474 61.911 62.300 0.141 0.000 0.840 111 V CB 1.346 33.234 31.823 0.109 0.000 0.994 111 V HN 0.944 nan 8.190 nan 0.000 0.431 112 S N 2.766 118.535 115.700 0.115 0.000 2.547 112 S HA 0.397 4.829 4.470 -0.063 0.000 0.270 112 S C 0.527 175.086 174.600 -0.069 0.000 1.150 112 S CA 0.150 58.360 58.200 0.018 0.000 0.850 112 S CB 2.171 65.400 63.200 0.050 0.000 1.118 112 S HN 0.907 nan 8.310 nan 0.000 0.461 113 S N 2.014 117.630 115.700 -0.141 0.000 2.605 113 S HA 0.499 4.932 4.470 -0.063 0.000 0.217 113 S C 0.852 175.298 174.600 -0.256 0.000 0.958 113 S CA 0.145 58.263 58.200 -0.137 0.000 0.919 113 S CB -0.188 62.954 63.200 -0.097 0.000 0.780 113 S HN 1.164 nan 8.310 nan 0.000 0.507 114 A N 1.695 124.199 122.820 -0.526 0.000 2.466 114 A HA 0.574 4.856 4.320 -0.063 0.000 0.238 114 A C 0.446 177.703 177.584 -0.546 0.000 1.074 114 A CA -0.271 51.315 52.037 -0.751 0.000 0.774 114 A CB 0.145 18.239 19.000 -1.509 0.000 1.015 114 A HN 0.388 nan 8.150 nan 0.000 0.498 115 S N 0.284 115.836 115.700 -0.247 0.000 2.578 115 S HA 0.437 4.870 4.470 -0.063 0.000 0.283 115 S C 0.292 175.027 174.600 0.224 0.000 1.195 115 S CA -0.483 57.725 58.200 0.014 0.000 1.050 115 S CB 1.157 64.370 63.200 0.022 0.000 1.012 115 S HN 0.775 nan 8.310 nan 0.000 0.511 116 T N 3.541 118.283 114.554 0.314 0.000 2.933 116 T HA 0.119 4.431 4.350 -0.063 0.000 0.306 116 T C 0.055 174.934 174.700 0.298 0.000 1.045 116 T CA 0.552 62.873 62.100 0.368 0.000 1.143 116 T CB -0.127 68.878 68.868 0.229 0.000 1.003 116 T HN 0.510 nan 8.240 nan 0.000 0.540 117 K N 1.408 122.032 120.400 0.374 0.000 2.561 117 K HA 0.469 4.751 4.320 -0.063 0.000 0.254 117 K C -0.140 176.628 176.600 0.280 0.000 0.942 117 K CA -0.688 55.762 56.287 0.272 0.000 0.818 117 K CB 1.518 34.141 32.500 0.206 0.000 1.306 117 K HN 0.751 nan 8.250 nan 0.000 0.435 118 G N 3.727 112.655 108.800 0.212 0.000 2.503 118 G HA2 0.377 4.299 3.960 -0.063 0.000 0.257 118 G HA3 0.377 4.299 3.960 -0.063 0.000 0.257 118 G C -2.428 172.503 174.900 0.051 0.000 1.214 118 G CA -0.897 44.299 45.100 0.159 0.000 0.839 118 G HN 0.417 nan 8.290 nan 0.000 0.559 119 P HA 0.306 nan 4.420 nan 0.000 0.280 119 P C -0.501 176.735 177.300 -0.107 0.000 1.272 119 P CA -0.478 62.611 63.100 -0.018 0.000 0.819 119 P CB 1.659 33.317 31.700 -0.069 0.000 1.122 120 S N -0.265 115.323 115.700 -0.186 0.000 2.525 120 S HA 0.418 4.850 4.470 -0.063 0.000 0.290 120 S C -0.171 174.030 174.600 -0.665 0.000 1.152 120 S CA -0.614 57.309 58.200 -0.463 0.000 1.072 120 S CB 0.898 63.729 63.200 -0.615 0.000 1.027 120 S HN 0.211 nan 8.310 nan 0.000 0.500 121 V N 4.089 123.605 119.914 -0.664 0.000 2.378 121 V HA 0.487 4.569 4.120 -0.063 0.000 0.288 121 V C -1.144 174.665 176.094 -0.475 0.000 1.016 121 V CA -0.552 61.476 62.300 -0.453 0.000 0.840 121 V CB 0.257 31.937 31.823 -0.237 0.000 0.994 121 V HN 0.712 nan 8.190 nan 0.000 0.431 122 F N 6.356 126.333 119.950 0.045 0.000 2.458 122 F HA 0.650 5.139 4.527 -0.063 0.000 0.330 122 F C -1.984 173.857 175.800 0.069 0.000 1.082 122 F CA -2.949 55.082 58.000 0.051 0.000 0.995 122 F CB 1.610 40.642 39.000 0.052 0.000 1.170 122 F HN 0.274 nan 8.300 nan 0.000 0.478 123 P HA 0.266 nan 4.420 nan 0.000 0.278 123 P C -0.969 176.445 177.300 0.190 0.000 1.238 123 P CA -0.231 62.995 63.100 0.210 0.000 0.794 123 P CB 1.521 33.325 31.700 0.172 0.000 0.955 124 L N 2.083 123.416 121.223 0.185 0.000 2.371 124 L HA 0.423 4.725 4.340 -0.063 0.000 0.262 124 L C 0.810 177.747 176.870 0.112 0.000 1.054 124 L CA -0.867 54.056 54.840 0.138 0.000 0.924 124 L CB 0.722 42.867 42.059 0.145 0.000 1.295 124 L HN 0.373 nan 8.230 nan 0.000 0.441 125 A N 4.815 127.691 122.820 0.094 0.000 2.488 125 A HA 0.495 4.777 4.320 -0.063 0.000 0.249 125 A C -2.010 175.602 177.584 0.048 0.000 1.083 125 A CA -0.751 51.332 52.037 0.077 0.000 0.768 125 A CB -0.319 18.722 19.000 0.069 0.000 1.017 125 A HN 0.385 nan 8.150 nan 0.000 0.496 126 P HA 0.329 nan 4.420 nan 0.000 0.276 126 P C -0.712 176.600 177.300 0.020 0.000 1.252 126 P CA -0.362 62.746 63.100 0.012 0.000 0.802 126 P CB 1.163 32.858 31.700 -0.009 0.000 1.035 127 S N 0.361 116.067 115.700 0.011 0.000 2.774 127 S HA 0.486 4.918 4.470 -0.063 0.000 0.297 127 S C 0.152 174.757 174.600 0.008 0.000 1.143 127 S CA -0.287 57.921 58.200 0.013 0.000 1.090 127 S CB 0.883 64.090 63.200 0.011 0.000 1.019 127 S HN 0.522 nan 8.310 nan 0.000 0.482 128 S N 1.640 117.347 115.700 0.011 0.000 5.037 128 S HA -0.009 4.423 4.470 -0.063 0.000 0.158 128 S C -0.341 174.267 174.600 0.013 0.000 1.095 128 S CA -0.170 58.036 58.200 0.009 0.000 1.338 128 S CB -0.309 62.893 63.200 0.003 0.000 1.762 128 S HN 0.772 nan 8.310 nan 0.000 0.498 129 K N 2.204 122.615 120.400 0.019 0.000 2.938 129 K HA -0.129 4.153 4.320 -0.063 0.000 0.250 129 K C -0.258 176.353 176.600 0.018 0.000 0.939 129 K CA 1.328 57.629 56.287 0.023 0.000 0.694 129 K CB -2.227 30.287 32.500 0.024 0.000 1.267 129 K HN 0.332 nan 8.250 nan 0.000 0.483 130 S N -2.211 113.498 115.700 0.015 0.000 2.930 130 S HA 0.618 5.051 4.470 -0.063 0.000 0.306 130 S C -1.346 173.260 174.600 0.010 0.000 1.238 130 S CA -0.157 58.051 58.200 0.012 0.000 1.000 130 S CB 0.756 63.962 63.200 0.010 0.000 1.342 130 S HN 0.820 nan 8.310 nan 0.000 0.575 131 T N 2.174 116.733 114.554 0.008 0.000 1.048 131 T HA -0.125 4.187 4.350 -0.063 0.000 0.714 131 T C 0.048 174.752 174.700 0.007 0.000 0.982 131 T CA 0.993 63.097 62.100 0.006 0.000 3.779 131 T CB -1.497 67.374 68.868 0.005 0.000 2.136 131 T HN 0.956 nan 8.240 nan 0.000 0.373 132 S N 2.907 118.611 115.700 0.007 0.000 3.366 132 S HA 0.122 4.554 4.470 -0.063 0.000 0.256 132 S C 1.496 176.100 174.600 0.007 0.000 0.525 132 S CA 1.220 59.425 58.200 0.007 0.000 1.853 132 S CB -1.141 62.062 63.200 0.006 0.000 1.078 132 S HN 2.023 nan 8.310 nan 0.000 0.492 133 G N 1.268 110.073 108.800 0.009 0.000 2.325 133 G HA2 -0.077 3.845 3.960 -0.063 0.000 0.248 133 G HA3 -0.077 3.845 3.960 -0.063 0.000 0.248 133 G C 0.414 175.316 174.900 0.003 0.000 1.108 133 G CA -0.147 44.957 45.100 0.007 0.000 0.881 133 G HN 1.012 nan 8.290 nan 0.000 0.494 134 G N -0.384 108.417 108.800 0.003 0.000 2.441 134 G HA2 0.683 4.606 3.960 -0.063 0.000 0.258 134 G HA3 0.683 4.606 3.960 -0.063 0.000 0.258 134 G C 0.482 175.377 174.900 -0.009 0.000 1.487 134 G CA 0.958 46.057 45.100 -0.002 0.000 1.058 134 G HN 1.677 nan 8.290 nan 0.000 0.552 135 T N -2.923 111.622 114.554 -0.014 0.000 3.170 135 T HA 0.673 4.985 4.350 -0.063 0.000 0.315 135 T C -0.489 174.190 174.700 -0.034 0.000 0.967 135 T CA -0.049 62.035 62.100 -0.027 0.000 1.024 135 T CB 1.306 70.159 68.868 -0.025 0.000 1.018 135 T HN 1.111 nan 8.240 nan 0.000 0.449 136 A N 2.437 125.226 122.820 -0.052 0.000 2.354 136 A HA 1.042 5.324 4.320 -0.063 0.000 0.321 136 A C -0.107 177.417 177.584 -0.100 0.000 1.125 136 A CA -0.959 51.043 52.037 -0.058 0.000 0.799 136 A CB 1.322 20.295 19.000 -0.045 0.000 1.293 136 A HN 1.504 nan 8.150 nan 0.000 0.452 137 A N 0.460 123.230 122.820 -0.083 0.000 2.350 137 A HA 0.799 5.081 4.320 -0.063 0.000 0.324 137 A C -0.710 176.813 177.584 -0.103 0.000 1.118 137 A CA -0.403 51.571 52.037 -0.105 0.000 0.783 137 A CB 0.647 19.619 19.000 -0.047 0.000 1.236 137 A HN 2.026 nan 8.150 nan 0.000 0.457 138 L N -0.607 120.516 121.223 -0.167 0.000 2.491 138 L HA 1.095 5.398 4.340 -0.063 0.000 0.254 138 L C 0.010 176.815 176.870 -0.108 0.000 1.048 138 L CA 0.073 54.849 54.840 -0.105 0.000 0.855 138 L CB 1.257 43.246 42.059 -0.118 0.000 1.466 138 L HN 1.474 nan 8.230 nan 0.000 0.409 139 G N -1.552 107.304 108.800 0.092 0.000 2.428 139 G HA2 0.546 4.468 3.960 -0.063 0.000 0.305 139 G HA3 0.546 4.468 3.960 -0.063 0.000 0.305 139 G C -2.007 173.176 174.900 0.472 0.000 1.260 139 G CA -0.129 45.150 45.100 0.298 0.000 0.853 139 G HN 0.839 nan 8.290 nan 0.000 0.480 140 c N -0.587 118.292 118.600 0.466 0.000 2.609 140 c HA 0.714 5.247 4.570 -0.063 0.000 0.313 140 c C -0.693 173.537 174.090 0.233 0.000 1.175 140 c CA -0.549 55.948 56.329 0.281 0.000 1.434 140 c CB 0.898 43.485 42.510 0.127 0.000 2.005 140 c HN 0.798 nan 8.230 nan 0.000 0.471 141 L N 4.298 125.649 121.223 0.214 0.000 2.265 141 L HA 0.661 4.963 4.340 -0.063 0.000 0.289 141 L C -0.553 176.410 176.870 0.155 0.000 1.033 141 L CA 0.171 55.145 54.840 0.223 0.000 0.814 141 L CB 1.142 43.378 42.059 0.295 0.000 1.203 141 L HN 0.509 nan 8.230 nan 0.000 0.423 142 V N 5.853 125.846 119.914 0.132 0.000 2.304 142 V HA 0.390 4.473 4.120 -0.063 0.000 0.269 142 V C 0.185 176.388 176.094 0.181 0.000 1.036 142 V CA -0.585 61.752 62.300 0.061 0.000 0.840 142 V CB 0.687 32.506 31.823 -0.006 0.000 1.036 142 V HN 0.705 nan 8.190 nan 0.000 0.466 143 K N 3.004 123.479 120.400 0.125 0.000 2.164 143 K HA 0.434 4.716 4.320 -0.063 0.000 0.258 143 K C -0.541 176.175 176.600 0.194 0.000 0.951 143 K CA -0.535 55.876 56.287 0.207 0.000 0.844 143 K CB 0.898 33.581 32.500 0.306 0.000 1.099 143 K HN 0.664 nan 8.250 nan 0.000 0.435 144 D N 2.369 122.871 120.400 0.171 0.000 2.828 144 D HA -0.225 4.378 4.640 -0.063 0.000 0.241 144 D C -1.160 175.221 176.300 0.136 0.000 1.142 144 D CA 1.171 55.231 54.000 0.100 0.000 0.755 144 D CB -1.401 39.460 40.800 0.102 0.000 1.014 144 D HN 0.486 nan 8.370 nan 0.000 0.420 145 Y N -1.595 118.734 120.300 0.048 0.000 2.598 145 Y HA 0.822 5.334 4.550 -0.064 0.000 0.340 145 Y C -0.864 175.157 175.900 0.201 0.000 1.038 145 Y CA -1.755 56.320 58.100 -0.043 0.000 1.100 145 Y CB 1.611 39.814 38.460 -0.428 0.000 1.281 145 Y HN -0.019 nan 8.280 nan 0.000 0.488 146 F N 2.972 123.044 119.950 0.203 0.000 2.639 146 F HA 0.653 5.143 4.527 -0.062 0.000 0.320 146 F C -3.137 172.924 175.800 0.435 0.000 1.128 146 F CA -1.993 56.176 58.000 0.283 0.000 1.037 146 F CB 2.429 41.530 39.000 0.168 0.000 1.288 146 F HN 0.438 nan 8.300 nan 0.000 0.463 147 P HA 0.343 nan 4.420 nan 0.000 0.328 147 P C -1.125 176.103 177.300 -0.121 0.000 1.288 147 P CA -0.364 62.249 63.100 -0.811 0.000 0.786 147 P CB 1.546 32.614 31.700 -1.055 0.000 1.388 148 E N 0.130 120.118 120.200 -0.354 0.000 2.392 148 E HA 0.256 4.568 4.350 -0.063 0.000 0.256 148 E C -1.786 174.786 176.600 -0.048 0.000 1.145 148 E CA -1.078 55.232 56.400 -0.149 0.000 0.929 148 E CB -0.232 29.254 29.700 -0.356 0.000 0.998 148 E HN 0.450 nan 8.360 nan 0.000 0.442 149 P HA 0.371 nan 4.420 nan 0.000 0.310 149 P C -1.253 176.068 177.300 0.035 0.000 1.278 149 P CA -0.605 62.511 63.100 0.027 0.000 0.892 149 P CB 1.383 33.068 31.700 -0.025 0.000 1.352 150 V N -0.155 119.694 119.914 -0.108 0.000 2.815 150 V HA 0.627 4.709 4.120 -0.063 0.000 0.314 150 V C 0.020 176.034 176.094 -0.134 0.000 1.064 150 V CA -0.270 61.884 62.300 -0.243 0.000 0.952 150 V CB 2.019 33.468 31.823 -0.624 0.000 1.020 150 V HN 0.914 nan 8.190 nan 0.000 0.439 151 T N 1.222 115.704 114.554 -0.120 0.000 2.863 151 T HA 0.837 5.149 4.350 -0.063 0.000 0.285 151 T C -1.119 173.516 174.700 -0.107 0.000 1.009 151 T CA -0.668 61.381 62.100 -0.086 0.000 0.989 151 T CB 1.675 70.504 68.868 -0.065 0.000 1.004 151 T HN 0.395 nan 8.240 nan 0.000 0.455 152 V N 2.710 122.573 119.914 -0.086 0.000 2.686 152 V HA 0.804 4.886 4.120 -0.063 0.000 0.306 152 V C -0.189 175.844 176.094 -0.103 0.000 1.065 152 V CA -0.776 61.448 62.300 -0.125 0.000 0.894 152 V CB 1.771 33.541 31.823 -0.088 0.000 1.004 152 V HN 1.315 nan 8.190 nan 0.000 0.424 153 S N 2.270 117.852 115.700 -0.198 0.000 2.627 153 S HA 0.828 5.260 4.470 -0.063 0.000 0.283 153 S C -1.804 172.602 174.600 -0.322 0.000 1.127 153 S CA -0.854 57.279 58.200 -0.111 0.000 0.863 153 S CB 1.870 65.038 63.200 -0.053 0.000 1.121 153 S HN 0.521 nan 8.310 nan 0.000 0.479 154 W N 1.142 122.446 121.300 0.006 0.000 2.529 154 W HA 0.547 5.169 4.660 -0.064 0.000 0.321 154 W C -0.210 176.332 176.519 0.038 0.000 1.047 154 W CA -0.186 57.179 57.345 0.033 0.000 1.216 154 W CB 0.751 30.237 29.460 0.042 0.000 1.357 154 W HN 0.828 nan 8.180 nan 0.000 0.489 155 N N 2.135 120.940 118.700 0.175 0.000 2.688 155 N HA -0.237 4.465 4.740 -0.063 0.000 0.258 155 N C 0.321 175.865 175.510 0.056 0.000 1.016 155 N CA 1.479 54.593 53.050 0.108 0.000 0.747 155 N CB -1.691 36.882 38.487 0.143 0.000 0.895 155 N HN 0.544 nan 8.380 nan 0.000 0.543 156 S N -2.204 113.502 115.700 0.010 0.000 3.350 156 S HA -0.195 4.238 4.470 -0.063 0.000 0.341 156 S C 1.387 175.995 174.600 0.014 0.000 1.176 156 S CA 2.165 60.362 58.200 -0.006 0.000 0.972 156 S CB -1.357 61.837 63.200 -0.009 0.000 0.953 156 S HN 1.651 nan 8.310 nan 0.000 0.565 157 G N -1.080 107.746 108.800 0.044 0.000 2.179 157 G HA2 -0.049 3.874 3.960 -0.063 0.000 0.220 157 G HA3 -0.049 3.874 3.960 -0.063 0.000 0.220 157 G C 0.627 175.562 174.900 0.059 0.000 0.990 157 G CA 0.700 45.831 45.100 0.052 0.000 0.646 157 G HN 1.509 nan 8.290 nan 0.000 0.517 158 A N -0.550 122.311 122.820 0.068 0.000 2.123 158 A HA 0.646 4.928 4.320 -0.063 0.000 0.214 158 A C 1.093 178.723 177.584 0.077 0.000 1.152 158 A CA 1.200 53.273 52.037 0.059 0.000 0.728 158 A CB 0.154 19.183 19.000 0.047 0.000 0.814 158 A HN 1.188 nan 8.150 nan 0.000 0.464 159 L N -0.069 121.227 121.223 0.121 0.000 2.298 159 L HA 0.486 4.788 4.340 -0.063 0.000 0.284 159 L C -0.059 176.870 176.870 0.100 0.000 1.013 159 L CA -0.114 54.800 54.840 0.122 0.000 0.824 159 L CB 1.810 43.996 42.059 0.212 0.000 1.221 159 L HN 0.146 nan 8.230 nan 0.000 0.418 160 T N 0.442 115.015 114.554 0.032 0.000 3.046 160 T HA 0.041 4.353 4.350 -0.063 0.000 0.270 160 T C 0.518 175.182 174.700 -0.060 0.000 0.920 160 T CA -0.032 62.071 62.100 0.006 0.000 0.874 160 T CB 0.359 69.235 68.868 0.014 0.000 1.214 160 T HN 0.504 nan 8.240 nan 0.000 0.536 161 S N 1.364 117.027 115.700 -0.062 0.000 2.488 161 S HA 0.438 4.871 4.470 -0.063 0.000 0.278 161 S C 1.465 175.965 174.600 -0.166 0.000 1.259 161 S CA 0.815 58.961 58.200 -0.091 0.000 1.061 161 S CB -0.174 62.993 63.200 -0.055 0.000 0.910 161 S HN 0.813 nan 8.310 nan 0.000 0.491 162 G N 3.160 111.830 108.800 -0.217 0.000 2.143 162 G HA2 -0.205 3.718 3.960 -0.063 0.000 0.248 162 G HA3 -0.205 3.718 3.960 -0.063 0.000 0.248 162 G C -0.009 174.589 174.900 -0.503 0.000 0.991 162 G CA 0.149 45.060 45.100 -0.314 0.000 0.689 162 G HN 0.955 nan 8.290 nan 0.000 0.522 163 V N 2.359 121.974 119.914 -0.497 0.000 2.407 163 V HA 0.553 4.636 4.120 -0.063 0.000 0.278 163 V C -0.081 175.660 176.094 -0.588 0.000 1.037 163 V CA -0.753 61.261 62.300 -0.477 0.000 0.900 163 V CB 1.398 33.089 31.823 -0.221 0.000 0.983 163 V HN 0.358 nan 8.190 nan 0.000 0.459 164 H N 2.363 121.312 119.070 -0.202 0.000 2.727 164 H HA 0.412 4.930 4.556 -0.063 0.000 0.330 164 H C -0.358 174.728 175.328 -0.403 0.000 0.986 164 H CA -0.504 55.336 56.048 -0.346 0.000 1.251 164 H CB 1.900 31.365 29.762 -0.495 0.000 1.493 164 H HN 0.500 nan 8.280 nan 0.000 0.515 165 T N 5.187 119.631 114.554 -0.183 0.000 2.770 165 T HA 0.289 4.602 4.350 -0.063 0.000 0.297 165 T C 0.429 175.016 174.700 -0.187 0.000 0.997 165 T CA -0.494 61.562 62.100 -0.074 0.000 0.949 165 T CB -0.015 68.881 68.868 0.047 0.000 0.941 165 T HN 0.161 nan 8.240 nan 0.000 0.457 166 F N 3.371 123.398 119.950 0.128 0.000 2.440 166 F HA 0.369 4.859 4.527 -0.063 0.000 0.323 166 F C -1.563 174.295 175.800 0.096 0.000 1.192 166 F CA -2.161 55.898 58.000 0.099 0.000 1.252 166 F CB -0.247 38.808 39.000 0.092 0.000 1.214 166 F HN 0.328 nan 8.300 nan 0.000 0.578 167 P HA 0.185 nan 4.420 nan 0.000 0.269 167 P C -0.918 176.513 177.300 0.218 0.000 1.209 167 P CA -0.232 62.982 63.100 0.191 0.000 0.776 167 P CB 0.488 32.284 31.700 0.160 0.000 0.876 168 A N 2.483 125.423 122.820 0.200 0.000 2.386 168 A HA 0.473 4.756 4.320 -0.063 0.000 0.246 168 A C 0.023 177.750 177.584 0.239 0.000 1.089 168 A CA -0.122 52.064 52.037 0.247 0.000 0.790 168 A CB -0.030 19.122 19.000 0.253 0.000 1.042 168 A HN 0.458 nan 8.150 nan 0.000 0.497 169 V N -0.454 119.600 119.914 0.234 0.000 2.735 169 V HA 0.678 4.760 4.120 -0.063 0.000 0.310 169 V C -0.566 175.593 176.094 0.110 0.000 1.061 169 V CA -1.042 61.353 62.300 0.159 0.000 0.913 169 V CB 1.357 33.230 31.823 0.085 0.000 1.005 169 V HN 0.896 nan 8.190 nan 0.000 0.428 170 L N 3.879 125.104 121.223 0.003 0.000 2.278 170 L HA 0.515 4.818 4.340 -0.063 0.000 0.287 170 L C 0.312 177.070 176.870 -0.187 0.000 1.072 170 L CA 0.484 55.147 54.840 -0.295 0.000 0.819 170 L CB 0.687 42.575 42.059 -0.285 0.000 1.176 170 L HN 0.912 nan 8.230 nan 0.000 0.435 171 Q N 2.371 122.044 119.800 -0.212 0.000 2.318 171 Q HA 0.241 4.544 4.340 -0.063 0.000 0.222 171 Q C 1.156 177.084 176.000 -0.120 0.000 1.003 171 Q CA -0.234 55.497 55.803 -0.121 0.000 0.936 171 Q CB 1.125 29.810 28.738 -0.087 0.000 1.204 171 Q HN 0.766 nan 8.270 nan 0.000 0.524 172 S N 0.268 115.920 115.700 -0.079 0.000 2.399 172 S HA -0.161 4.271 4.470 -0.063 0.000 0.231 172 S C 1.791 176.342 174.600 -0.081 0.000 1.022 172 S CA 1.487 59.644 58.200 -0.072 0.000 0.983 172 S CB -0.231 62.939 63.200 -0.050 0.000 0.803 172 S HN 0.755 nan 8.310 nan 0.000 0.480 173 S N 0.412 116.064 115.700 -0.079 0.000 2.465 173 S HA 0.060 4.492 4.470 -0.063 0.000 0.241 173 S C 1.678 176.207 174.600 -0.117 0.000 1.000 173 S CA 1.137 59.289 58.200 -0.079 0.000 0.964 173 S CB -0.677 62.488 63.200 -0.059 0.000 0.763 173 S HN 0.860 nan 8.310 nan 0.000 0.512 174 G N 0.238 108.946 108.800 -0.153 0.000 2.175 174 G HA2 -0.209 3.714 3.960 -0.063 0.000 0.244 174 G HA3 -0.209 3.714 3.960 -0.063 0.000 0.244 174 G C -0.073 174.676 174.900 -0.251 0.000 0.982 174 G CA 0.215 45.190 45.100 -0.208 0.000 0.641 174 G HN 0.529 nan 8.290 nan 0.000 0.527 175 L N -0.331 120.768 121.223 -0.206 0.000 2.358 175 L HA 0.731 5.033 4.340 -0.063 0.000 0.268 175 L C 0.540 177.199 176.870 -0.351 0.000 1.032 175 L CA -1.531 53.210 54.840 -0.165 0.000 0.805 175 L CB 0.877 42.900 42.059 -0.061 0.000 1.253 175 L HN 0.093 nan 8.230 nan 0.000 0.452 176 Y N -0.263 119.824 120.300 -0.354 0.000 2.403 176 Y HA 0.485 4.997 4.550 -0.063 0.000 0.323 176 Y C 0.394 176.032 175.900 -0.437 0.000 1.226 176 Y CA -0.207 57.593 58.100 -0.500 0.000 1.235 176 Y CB 1.895 39.828 38.460 -0.879 0.000 1.248 176 Y HN 0.419 nan 8.280 nan 0.000 0.489 177 S N 2.163 117.896 115.700 0.055 0.000 2.548 177 S HA 0.791 5.223 4.470 -0.063 0.000 0.276 177 S C -1.823 172.955 174.600 0.296 0.000 1.129 177 S CA -0.647 57.679 58.200 0.210 0.000 0.931 177 S CB 0.539 63.820 63.200 0.134 0.000 1.068 177 S HN 0.581 nan 8.310 nan 0.000 0.480 178 L N 1.319 122.750 121.223 0.347 0.000 2.415 178 L HA 0.937 5.239 4.340 -0.063 0.000 0.256 178 L C -0.600 176.424 176.870 0.257 0.000 1.010 178 L CA -0.483 54.531 54.840 0.289 0.000 0.826 178 L CB 1.548 43.782 42.059 0.291 0.000 1.405 178 L HN 0.437 nan 8.230 nan 0.000 0.410 179 S N 0.157 116.041 115.700 0.307 0.000 2.536 179 S HA 0.813 5.245 4.470 -0.063 0.000 0.298 179 S C -0.951 173.899 174.600 0.418 0.000 1.083 179 S CA -0.553 57.845 58.200 0.330 0.000 0.995 179 S CB 1.664 65.045 63.200 0.302 0.000 1.058 179 S HN 0.894 nan 8.310 nan 0.000 0.488 180 S N 1.913 117.840 115.700 0.379 0.000 2.532 180 S HA 0.786 5.218 4.470 -0.063 0.000 0.299 180 S C -0.747 174.097 174.600 0.407 0.000 1.105 180 S CA -0.587 57.851 58.200 0.397 0.000 1.018 180 S CB 0.548 64.034 63.200 0.475 0.000 1.021 180 S HN 0.742 nan 8.310 nan 0.000 0.483 181 V N 2.179 122.213 119.914 0.201 0.000 3.102 181 V HA 1.018 5.101 4.120 -0.063 0.000 0.312 181 V C -0.697 175.214 176.094 -0.305 0.000 1.135 181 V CA -0.737 61.573 62.300 0.016 0.000 1.022 181 V CB 1.443 33.361 31.823 0.157 0.000 1.056 181 V HN 0.842 nan 8.190 nan 0.000 0.436 182 V N 1.775 121.402 119.914 -0.479 0.000 2.969 182 V HA 0.797 4.880 4.120 -0.063 0.000 0.304 182 V C -0.307 175.526 176.094 -0.435 0.000 1.192 182 V CA 0.547 62.498 62.300 -0.582 0.000 0.962 182 V CB 2.615 33.851 31.823 -0.978 0.000 1.045 182 V HN 1.549 nan 8.190 nan 0.000 0.428 183 T N 3.721 118.079 114.554 -0.327 0.000 2.794 183 T HA 0.835 5.147 4.350 -0.063 0.000 0.280 183 T C -0.343 174.203 174.700 -0.257 0.000 0.987 183 T CA -0.262 61.695 62.100 -0.238 0.000 0.993 183 T CB 1.294 70.081 68.868 -0.136 0.000 0.939 183 T HN 1.379 nan 8.240 nan 0.000 0.449 184 V N -0.347 119.418 119.914 -0.249 0.000 3.164 184 V HA 0.846 4.929 4.120 -0.063 0.000 0.313 184 V C -2.767 173.269 176.094 -0.096 0.000 1.188 184 V CA -3.057 59.120 62.300 -0.205 0.000 1.058 184 V CB 1.548 33.164 31.823 -0.345 0.000 1.110 184 V HN 0.800 nan 8.190 nan 0.000 0.453 185 P HA 0.228 nan 4.420 nan 0.000 0.284 185 P C 0.724 178.027 177.300 0.005 0.000 1.253 185 P CA 0.139 63.233 63.100 -0.009 0.000 0.800 185 P CB 1.883 33.590 31.700 0.011 0.000 0.961 186 S N 3.353 119.054 115.700 0.001 0.000 2.378 186 S HA -0.202 4.230 4.470 -0.063 0.000 0.221 186 S C 2.039 176.658 174.600 0.031 0.000 1.037 186 S CA 2.666 60.872 58.200 0.011 0.000 1.069 186 S CB -1.229 61.975 63.200 0.007 0.000 1.006 186 S HN 0.674 nan 8.310 nan 0.000 0.423 187 S N 1.146 116.862 115.700 0.026 0.000 2.465 187 S HA -0.252 4.181 4.470 -0.063 0.000 0.263 187 S C 1.906 176.533 174.600 0.045 0.000 1.135 187 S CA 2.198 60.416 58.200 0.030 0.000 1.118 187 S CB -1.450 61.764 63.200 0.023 0.000 0.994 187 S HN 0.588 nan 8.310 nan 0.000 0.455 188 S N 2.165 117.906 115.700 0.069 0.000 2.461 188 S HA 0.252 4.684 4.470 -0.063 0.000 0.228 188 S C 1.675 176.351 174.600 0.127 0.000 1.005 188 S CA 0.814 59.074 58.200 0.099 0.000 0.942 188 S CB -0.568 62.727 63.200 0.159 0.000 0.776 188 S HN 0.458 nan 8.310 nan 0.000 0.514 189 L N 1.105 122.407 121.223 0.131 0.000 2.211 189 L HA -0.228 4.074 4.340 -0.063 0.000 0.216 189 L C 2.429 179.357 176.870 0.098 0.000 1.092 189 L CA 1.337 56.260 54.840 0.137 0.000 0.767 189 L CB -0.809 41.301 42.059 0.084 0.000 0.894 189 L HN 0.479 nan 8.230 nan 0.000 0.437 190 G N -1.398 107.440 108.800 0.063 0.000 2.559 190 G HA2 -0.093 3.829 3.960 -0.063 0.000 0.209 190 G HA3 -0.093 3.829 3.960 -0.063 0.000 0.209 190 G C 1.549 176.463 174.900 0.024 0.000 1.151 190 G CA 0.738 45.863 45.100 0.041 0.000 0.824 190 G HN 0.377 nan 8.290 nan 0.000 0.543 191 T N -0.073 114.493 114.554 0.019 0.000 2.643 191 T HA 0.021 4.334 4.350 -0.063 0.000 0.256 191 T C 1.327 176.004 174.700 -0.040 0.000 1.061 191 T CA 0.821 62.918 62.100 -0.004 0.000 1.163 191 T CB -0.335 68.531 68.868 -0.002 0.000 0.865 191 T HN 0.229 nan 8.240 nan 0.000 0.407 192 Q N 3.031 122.791 119.800 -0.067 0.000 2.373 192 Q HA 0.329 4.632 4.340 -0.063 0.000 0.255 192 Q C -0.275 175.517 176.000 -0.347 0.000 0.980 192 Q CA -0.029 55.635 55.803 -0.231 0.000 0.882 192 Q CB 0.608 29.144 28.738 -0.336 0.000 1.249 192 Q HN 0.646 nan 8.270 nan 0.000 0.438 193 T N 0.776 115.070 114.554 -0.434 0.000 2.859 193 T HA 0.627 4.939 4.350 -0.063 0.000 0.281 193 T C -1.041 173.329 174.700 -0.550 0.000 1.005 193 T CA -0.538 61.372 62.100 -0.316 0.000 1.025 193 T CB 0.572 69.361 68.868 -0.131 0.000 0.977 193 T HN 0.396 nan 8.240 nan 0.000 0.458 194 Y N 1.797 122.174 120.300 0.129 0.000 2.326 194 Y HA 0.631 5.143 4.550 -0.063 0.000 0.329 194 Y C -0.643 175.422 175.900 0.274 0.000 0.973 194 Y CA -1.519 56.724 58.100 0.237 0.000 1.162 194 Y CB 1.251 39.846 38.460 0.226 0.000 1.147 194 Y HN 0.613 nan 8.280 nan 0.000 0.456 195 I N 3.275 124.044 120.570 0.332 0.000 2.569 195 I HA 0.546 4.679 4.170 -0.063 0.000 0.296 195 I C -0.429 175.579 176.117 -0.181 0.000 1.028 195 I CA -1.018 60.333 61.300 0.085 0.000 1.082 195 I CB 1.544 39.544 38.000 0.001 0.000 1.264 195 I HN 0.667 nan 8.210 nan 0.000 0.429 196 c N 2.309 120.589 118.600 -0.534 0.000 2.355 196 c HA 0.737 5.270 4.570 -0.063 0.000 0.332 196 c C -0.433 173.327 174.090 -0.549 0.000 1.255 196 c CA -0.860 54.800 56.329 -1.116 0.000 1.792 196 c CB -0.016 41.511 42.510 -1.639 0.000 2.300 196 c HN 0.836 nan 8.230 nan 0.000 0.515 197 N N 1.758 120.169 118.700 -0.481 0.000 2.437 197 N HA 0.582 5.284 4.740 -0.063 0.000 0.259 197 N C -0.946 174.415 175.510 -0.249 0.000 0.983 197 N CA -0.417 52.470 53.050 -0.273 0.000 0.937 197 N CB 1.691 40.064 38.487 -0.189 0.000 1.122 197 N HN 0.655 nan 8.380 nan 0.000 0.499 198 V N 2.102 121.895 119.914 -0.202 0.000 2.459 198 V HA 0.429 4.511 4.120 -0.063 0.000 0.295 198 V C -0.263 175.750 176.094 -0.134 0.000 1.029 198 V CA -0.869 61.323 62.300 -0.180 0.000 0.874 198 V CB 1.509 33.217 31.823 -0.192 0.000 0.985 198 V HN 0.753 nan 8.190 nan 0.000 0.438 199 N N 2.161 120.789 118.700 -0.121 0.000 2.352 199 N HA 0.371 5.073 4.740 -0.063 0.000 0.291 199 N C -1.383 174.096 175.510 -0.052 0.000 1.040 199 N CA -0.551 52.451 53.050 -0.080 0.000 0.864 199 N CB 1.400 39.842 38.487 -0.075 0.000 1.440 199 N HN 0.938 nan 8.380 nan 0.000 0.483 200 H N 4.067 123.046 119.070 -0.151 0.000 2.866 200 H HA 0.209 4.728 4.556 -0.063 0.000 0.287 200 H C 0.128 175.405 175.328 -0.085 0.000 1.106 200 H CA -0.417 55.538 56.048 -0.154 0.000 1.396 200 H CB 0.939 30.604 29.762 -0.162 0.000 1.469 200 H HN 0.621 nan 8.280 nan 0.000 0.500 201 K N 3.032 123.285 120.400 -0.244 0.000 2.148 201 K HA -0.033 4.249 4.320 -0.063 0.000 0.204 201 K C -1.092 175.321 176.600 -0.312 0.000 1.050 201 K CA 0.786 56.940 56.287 -0.222 0.000 0.942 201 K CB -0.478 31.936 32.500 -0.143 0.000 0.724 201 K HN 0.458 nan 8.250 nan 0.000 0.446 202 P HA -0.123 nan 4.420 nan 0.000 0.222 202 P C 0.840 177.981 177.300 -0.265 0.000 1.147 202 P CA 1.326 64.197 63.100 -0.383 0.000 0.790 202 P CB 0.133 31.596 31.700 -0.396 0.000 0.780 203 S N -2.938 112.577 115.700 -0.308 0.000 2.578 203 S HA 0.192 4.624 4.470 -0.063 0.000 0.231 203 S C 0.747 175.338 174.600 -0.014 0.000 0.994 203 S CA -0.111 58.073 58.200 -0.026 0.000 0.956 203 S CB -0.952 62.361 63.200 0.188 0.000 0.870 203 S HN -0.008 nan 8.310 nan 0.000 0.494 204 N N 1.466 120.123 118.700 -0.071 0.000 2.735 204 N HA -0.152 4.550 4.740 -0.063 0.000 0.248 204 N C -0.990 174.512 175.510 -0.013 0.000 1.083 204 N CA 1.192 54.216 53.050 -0.043 0.000 0.703 204 N CB -1.968 36.501 38.487 -0.029 0.000 1.005 204 N HN 0.583 nan 8.380 nan 0.000 0.550 205 T N 1.063 115.625 114.554 0.013 0.000 2.806 205 T HA 0.410 4.722 4.350 -0.063 0.000 0.290 205 T C 0.157 174.850 174.700 -0.011 0.000 0.966 205 T CA -0.321 61.791 62.100 0.021 0.000 1.060 205 T CB 1.571 70.475 68.868 0.060 0.000 0.927 205 T HN 0.112 nan 8.240 nan 0.000 0.485 206 K N 2.387 122.769 120.400 -0.030 0.000 2.541 206 K HA 0.621 4.904 4.320 -0.063 0.000 0.250 206 K C -1.514 175.051 176.600 -0.059 0.000 0.950 206 K CA -0.692 55.566 56.287 -0.049 0.000 0.805 206 K CB 2.337 34.810 32.500 -0.044 0.000 1.166 206 K HN 0.320 nan 8.250 nan 0.000 0.430 207 V N 2.403 122.268 119.914 -0.082 0.000 2.709 207 V HA 0.304 4.387 4.120 -0.063 0.000 0.308 207 V C -1.137 174.891 176.094 -0.110 0.000 1.062 207 V CA -0.928 61.317 62.300 -0.091 0.000 0.901 207 V CB 2.230 33.987 31.823 -0.110 0.000 1.003 207 V HN 0.675 nan 8.190 nan 0.000 0.425 208 D N 3.718 124.061 120.400 -0.094 0.000 2.440 208 D HA 0.340 4.943 4.640 -0.063 0.000 0.239 208 D C -0.431 175.815 176.300 -0.089 0.000 1.084 208 D CA -0.465 53.473 54.000 -0.104 0.000 0.843 208 D CB 1.890 42.645 40.800 -0.075 0.000 1.097 208 D HN 0.180 nan 8.370 nan 0.000 0.531 209 K N 2.231 122.561 120.400 -0.116 0.000 2.316 209 K HA 0.181 4.464 4.320 -0.063 0.000 0.267 209 K C -0.178 176.412 176.600 -0.017 0.000 1.025 209 K CA -0.558 55.688 56.287 -0.068 0.000 0.896 209 K CB 1.352 33.800 32.500 -0.087 0.000 1.124 209 K HN 0.291 nan 8.250 nan 0.000 0.451 210 K N 2.622 123.037 120.400 0.024 0.000 2.322 210 K HA 0.186 4.468 4.320 -0.063 0.000 0.283 210 K C -0.787 175.885 176.600 0.120 0.000 1.042 210 K CA -0.361 55.970 56.287 0.074 0.000 0.958 210 K CB 0.732 33.266 32.500 0.056 0.000 0.984 210 K HN 0.160 nan 8.250 nan 0.000 0.473 211 V N 5.568 125.601 119.914 0.197 0.000 2.350 211 V HA 0.226 4.308 4.120 -0.063 0.000 0.285 211 V C -0.611 175.605 176.094 0.203 0.000 1.014 211 V CA -0.701 61.728 62.300 0.216 0.000 0.831 211 V CB 1.060 33.072 31.823 0.314 0.000 1.000 211 V HN 0.929 nan 8.190 nan 0.000 0.433 212 E N 6.230 126.517 120.200 0.146 0.000 2.299 212 E HA 0.667 4.980 4.350 -0.063 0.000 0.265 212 E C -2.919 173.741 176.600 0.100 0.000 0.911 212 E CA -2.498 53.978 56.400 0.126 0.000 0.789 212 E CB 2.290 32.047 29.700 0.094 0.000 1.246 212 E HN 0.397 nan 8.360 nan 0.000 0.427 213 P HA 0.167 nan 4.420 nan 0.000 0.271 213 P C -0.723 176.610 177.300 0.055 0.000 1.216 213 P CA -0.058 63.081 63.100 0.066 0.000 0.771 213 P CB 0.996 32.732 31.700 0.060 0.000 0.864 214 K N 0.000 120.428 120.400 0.047 0.000 2.780 214 K HA 0.000 4.282 4.320 -0.063 0.000 0.191 214 K CA 0.000 56.310 56.287 0.039 0.000 0.838 214 K CB 0.000 32.526 32.500 0.042 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543