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 3kiw_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 0.742 121.123 120.400 -0.031 0.000 2.572 2 K HA 0.465 4.785 4.320 0.000 0.000 0.263 2 K C -0.760 175.459 176.600 -0.636 0.000 0.932 2 K CA -0.530 55.669 56.287 -0.146 0.000 0.838 2 K CB 2.262 34.809 32.500 0.080 0.000 1.366 2 K HN 0.670 nan 8.250 nan 0.000 0.425 3 T N 0.693 114.706 114.554 -0.901 0.000 3.040 3 T HA 0.067 4.417 4.350 0.000 0.000 0.266 3 T C 0.264 174.065 174.700 -1.499 0.000 1.005 3 T CA -0.123 61.210 62.100 -1.278 0.000 0.906 3 T CB -0.275 68.300 68.868 -0.488 0.000 1.082 3 T HN 0.719 nan 8.240 nan 0.000 0.531 4 Y N -0.472 119.828 120.300 -0.000 0.000 4.739 4 Y HA -0.313 4.237 4.550 0.000 0.000 0.249 4 Y C 1.022 176.922 175.900 -0.000 0.000 0.980 4 Y CA 0.145 58.247 58.100 0.004 0.000 2.065 4 Y CB -2.540 35.927 38.460 0.012 0.000 1.440 4 Y HN 0.224 nan 8.280 nan 0.000 0.511 5 V N 4.599 124.476 119.914 -0.061 0.000 2.960 5 V HA -0.071 4.049 4.120 0.000 0.000 0.282 5 V C -0.440 175.657 176.094 0.004 0.000 1.420 5 V CA -0.387 61.898 62.300 -0.024 0.000 1.448 5 V CB 0.744 32.516 31.823 -0.084 0.000 0.886 5 V HN 0.462 nan 8.190 nan 0.000 0.522 6 P HA 0.560 nan 4.420 nan 0.000 0.325 6 P C -1.481 175.820 177.300 0.001 0.000 1.298 6 P CA -0.742 62.368 63.100 0.016 0.000 0.771 6 P CB 1.286 33.001 31.700 0.025 0.000 1.389 7 K N -1.258 119.148 120.400 0.009 0.000 2.480 7 K HA 0.287 4.607 4.320 0.000 0.000 0.258 7 K C -0.380 176.228 176.600 0.014 0.000 0.990 7 K CA -0.812 55.478 56.287 0.005 0.000 0.857 7 K CB 1.465 33.969 32.500 0.007 0.000 1.384 7 K HN 0.310 nan 8.250 nan 0.000 0.446 8 Q N 1.410 121.219 119.800 0.014 0.000 2.264 8 Q HA 0.032 4.372 4.340 0.000 0.000 0.296 8 Q C -0.393 175.628 176.000 0.036 0.000 1.103 8 Q CA 0.218 56.036 55.803 0.025 0.000 0.967 8 Q CB 0.067 28.821 28.738 0.026 0.000 1.090 8 Q HN 0.191 nan 8.270 nan 0.000 0.379 9 V N 2.040 121.982 119.914 0.047 0.000 2.732 9 V HA 0.144 4.264 4.120 0.000 0.000 0.310 9 V C 0.059 176.196 176.094 0.072 0.000 1.053 9 V CA -0.938 61.396 62.300 0.056 0.000 0.957 9 V CB 1.904 33.765 31.823 0.062 0.000 1.018 9 V HN 0.658 nan 8.190 nan 0.000 0.452 10 E N 5.539 125.782 120.200 0.072 0.000 2.415 10 E HA 0.129 4.479 4.350 0.000 0.000 0.260 10 E C -2.160 174.508 176.600 0.113 0.000 1.016 10 E CA -1.423 55.028 56.400 0.084 0.000 0.924 10 E CB 0.384 30.126 29.700 0.071 0.000 0.961 10 E HN 0.439 nan 8.360 nan 0.000 0.459 11 P HA 0.001 nan 4.420 nan 0.000 0.262 11 P C -0.489 176.919 177.300 0.181 0.000 1.199 11 P CA 0.043 63.252 63.100 0.181 0.000 0.763 11 P CB 0.548 32.410 31.700 0.269 0.000 0.790 12 R N 2.966 123.572 120.500 0.177 0.000 2.615 12 R HA 0.335 4.675 4.340 0.000 0.000 0.270 12 R C -0.901 175.508 176.300 0.182 0.000 1.081 12 R CA 0.110 56.328 56.100 0.197 0.000 1.154 12 R CB 0.432 30.825 30.300 0.155 0.000 1.063 12 R HN 0.439 nan 8.270 nan 0.000 0.519 13 W N 2.628 123.948 121.300 0.034 0.000 2.683 13 W HA 0.428 5.088 4.660 0.000 0.000 0.329 13 W C -1.278 175.249 176.519 0.013 0.000 1.037 13 W CA -0.453 56.908 57.345 0.027 0.000 1.232 13 W CB 1.881 31.305 29.460 -0.061 0.000 1.390 13 W HN 0.148 nan 8.180 nan 0.000 0.465 14 V N 5.581 125.607 119.914 0.186 0.000 2.495 14 V HA 0.434 4.554 4.120 0.000 0.000 0.298 14 V C -0.561 175.573 176.094 0.067 0.000 1.031 14 V CA -1.193 61.166 62.300 0.098 0.000 0.871 14 V CB 1.689 33.537 31.823 0.041 0.000 0.988 14 V HN 0.354 nan 8.190 nan 0.000 0.432 15 L N 6.394 127.632 121.223 0.024 0.000 2.295 15 L HA 0.707 5.047 4.340 0.000 0.000 0.285 15 L C -0.746 176.118 176.870 -0.011 0.000 1.035 15 L CA -0.055 54.763 54.840 -0.037 0.000 0.806 15 L CB 1.073 43.072 42.059 -0.101 0.000 1.214 15 L HN 0.796 nan 8.230 nan 0.000 0.426 16 I N 4.222 124.791 120.570 -0.001 0.000 2.913 16 I HA 0.446 4.616 4.170 0.000 0.000 0.302 16 I C -1.900 174.232 176.117 0.025 0.000 1.246 16 I CA -0.295 61.011 61.300 0.011 0.000 1.010 16 I CB 2.569 40.574 38.000 0.009 0.000 1.259 16 I HN 0.688 nan 8.210 nan 0.000 0.434 17 D N 5.200 125.616 120.400 0.026 0.000 2.684 17 D HA 0.258 4.898 4.640 0.000 0.000 0.233 17 D C -0.957 175.361 176.300 0.031 0.000 1.374 17 D CA -0.139 53.883 54.000 0.037 0.000 0.906 17 D CB 1.024 41.853 40.800 0.049 0.000 1.526 17 D HN 0.608 nan 8.370 nan 0.000 0.518 18 A N 3.375 126.211 122.820 0.027 0.000 3.135 18 A HA 0.247 4.567 4.320 0.000 0.000 0.253 18 A C 1.561 179.162 177.584 0.028 0.000 1.638 18 A CA 0.052 52.103 52.037 0.023 0.000 1.295 18 A CB -0.487 18.524 19.000 0.019 0.000 1.106 18 A HN 0.571 nan 8.150 nan 0.000 0.648 19 E N 0.166 120.385 120.200 0.032 0.000 2.253 19 E HA -0.219 4.131 4.350 0.000 0.000 0.202 19 E C 1.132 177.750 176.600 0.030 0.000 1.014 19 E CA 1.464 57.885 56.400 0.035 0.000 0.823 19 E CB -0.229 29.493 29.700 0.037 0.000 0.736 19 E HN 0.478 nan 8.360 nan 0.000 0.478 20 G N 1.028 109.843 108.800 0.025 0.000 3.609 20 G HA2 0.080 4.040 3.960 0.000 0.000 0.280 20 G HA3 0.080 4.040 3.960 0.000 0.000 0.280 20 G C -0.128 174.784 174.900 0.021 0.000 1.155 20 G CA -0.563 44.550 45.100 0.022 0.000 0.876 20 G HN 0.072 nan 8.290 nan 0.000 0.535 21 K N 0.262 120.675 120.400 0.023 0.000 2.123 21 K HA 0.430 4.750 4.320 0.000 0.000 0.248 21 K C -0.236 176.378 176.600 0.024 0.000 0.969 21 K CA -0.534 55.766 56.287 0.021 0.000 0.882 21 K CB 0.966 33.477 32.500 0.019 0.000 1.080 21 K HN -0.019 nan 8.250 nan 0.000 0.441 22 T N 3.599 118.165 114.554 0.021 0.000 2.761 22 T HA 0.074 4.424 4.350 0.000 0.000 0.287 22 T C 0.313 175.030 174.700 0.029 0.000 0.931 22 T CA -0.215 61.899 62.100 0.024 0.000 1.164 22 T CB -0.294 68.586 68.868 0.019 0.000 0.876 22 T HN 0.491 nan 8.240 nan 0.000 0.534 23 L N 3.349 124.594 121.223 0.037 0.000 2.506 23 L HA 0.404 4.744 4.340 0.000 0.000 0.281 23 L C 1.221 178.119 176.870 0.046 0.000 1.228 23 L CA 1.302 56.170 54.840 0.046 0.000 0.850 23 L CB -0.170 41.925 42.059 0.060 0.000 1.110 23 L HN 0.813 nan 8.230 nan 0.000 0.496 24 G N 3.442 112.271 108.800 0.049 0.000 3.079 24 G HA2 -0.304 3.656 3.960 0.000 0.000 0.214 24 G HA3 -0.304 3.656 3.960 0.000 0.000 0.214 24 G C 1.115 176.033 174.900 0.030 0.000 1.335 24 G CA 0.310 45.437 45.100 0.045 0.000 0.822 24 G HN 0.710 nan 8.290 nan 0.000 0.545 25 R N 0.511 121.025 120.500 0.024 0.000 2.235 25 R HA 0.210 4.550 4.340 0.000 0.000 0.213 25 R C 2.503 178.811 176.300 0.014 0.000 1.059 25 R CA 1.446 57.555 56.100 0.015 0.000 0.997 25 R CB -0.147 30.161 30.300 0.012 0.000 0.884 25 R HN 0.558 nan 8.270 nan 0.000 0.462 26 L N 0.007 121.242 121.223 0.020 0.000 2.189 26 L HA 0.245 4.585 4.340 0.000 0.000 0.199 26 L C 2.197 179.077 176.870 0.018 0.000 1.074 26 L CA 1.564 56.415 54.840 0.018 0.000 0.783 26 L CB -0.673 41.400 42.059 0.022 0.000 0.955 26 L HN -0.018 nan 8.230 nan 0.000 0.460 27 A N -1.160 121.676 122.820 0.026 0.000 2.070 27 A HA -0.168 4.152 4.320 0.000 0.000 0.220 27 A C 2.318 179.914 177.584 0.021 0.000 1.159 27 A CA 1.950 54.004 52.037 0.028 0.000 0.656 27 A CB -1.292 17.737 19.000 0.049 0.000 0.800 27 A HN 0.557 nan 8.150 nan 0.000 0.453 28 T N -0.537 114.027 114.554 0.017 0.000 2.746 28 T HA -0.137 4.213 4.350 0.000 0.000 0.267 28 T C 1.963 176.663 174.700 -0.001 0.000 1.039 28 T CA 1.945 64.050 62.100 0.008 0.000 1.142 28 T CB -0.207 68.663 68.868 0.004 0.000 0.866 28 T HN 0.626 nan 8.240 nan 0.000 0.444 29 K N 0.422 120.822 120.400 0.000 0.000 2.001 29 K HA 0.061 4.381 4.320 0.000 0.000 0.208 29 K C 2.231 178.832 176.600 0.002 0.000 1.048 29 K CA 1.345 57.631 56.287 -0.002 0.000 0.932 29 K CB -0.333 32.166 32.500 -0.002 0.000 0.715 29 K HN 0.349 nan 8.250 nan 0.000 0.437 30 I N 1.715 122.286 120.570 0.001 0.000 2.113 30 I HA -0.392 3.779 4.170 0.000 0.000 0.242 30 I C 2.631 178.741 176.117 -0.012 0.000 1.057 30 I CA 1.528 62.824 61.300 -0.006 0.000 1.314 30 I CB -0.753 37.240 38.000 -0.011 0.000 1.022 30 I HN 0.213 nan 8.210 nan 0.000 0.408 31 A N 1.177 123.992 122.820 -0.009 0.000 1.869 31 A HA -0.293 4.027 4.320 0.000 0.000 0.218 31 A C 2.354 179.923 177.584 -0.025 0.000 1.203 31 A CA 3.149 55.179 52.037 -0.013 0.000 0.638 31 A CB -1.515 17.483 19.000 -0.003 0.000 0.831 31 A HN 0.556 nan 8.150 nan 0.000 0.450 32 T N -1.016 113.520 114.554 -0.030 0.000 2.946 32 T HA -0.058 4.292 4.350 0.000 0.000 0.271 32 T C 1.471 176.163 174.700 -0.015 0.000 1.104 32 T CA 1.427 63.492 62.100 -0.059 0.000 1.114 32 T CB -0.234 68.600 68.868 -0.056 0.000 0.867 32 T HN 0.189 nan 8.240 nan 0.000 0.513 33 L N -0.221 121.030 121.223 0.048 0.000 2.202 33 L HA 0.195 4.535 4.340 0.000 0.000 0.205 33 L C 2.247 179.129 176.870 0.019 0.000 1.083 33 L CA 0.634 55.563 54.840 0.149 0.000 0.790 33 L CB -0.594 41.537 42.059 0.119 0.000 0.942 33 L HN 0.154 nan 8.230 nan 0.000 0.452 34 L N -0.055 121.146 121.223 -0.037 0.000 1.990 34 L HA -0.160 4.180 4.340 0.000 0.000 0.213 34 L C 1.042 177.875 176.870 -0.061 0.000 1.072 34 L CA 1.506 56.293 54.840 -0.088 0.000 0.755 34 L CB -1.097 40.910 42.059 -0.086 0.000 0.889 34 L HN 0.273 nan 8.230 nan 0.000 0.432 35 R N -0.287 120.202 120.500 -0.019 0.000 2.265 35 R HA 0.285 4.625 4.340 0.000 0.000 0.314 35 R C 1.096 177.385 176.300 -0.019 0.000 1.053 35 R CA 0.261 56.419 56.100 0.097 0.000 0.931 35 R CB 0.188 30.577 30.300 0.149 0.000 1.024 35 R HN 0.156 nan 8.270 nan 0.000 0.457 36 G N 2.190 111.024 108.800 0.057 0.000 3.079 36 G HA2 -0.207 3.753 3.960 0.000 0.000 0.205 36 G HA3 -0.207 3.753 3.960 0.000 0.000 0.205 36 G C 0.976 175.672 174.900 -0.340 0.000 1.203 36 G CA -0.009 44.930 45.100 -0.267 0.000 0.929 36 G HN 0.638 nan 8.290 nan 0.000 0.498 37 K N 0.626 120.756 120.400 -0.449 0.000 2.520 37 K HA -0.178 4.142 4.320 0.000 0.000 0.197 37 K C 1.938 178.290 176.600 -0.414 0.000 1.044 37 K CA 1.306 57.107 56.287 -0.809 0.000 0.938 37 K CB -0.131 31.820 32.500 -0.916 0.000 0.767 37 K HN 0.840 nan 8.250 nan 0.000 0.481 38 H N -1.474 117.513 119.070 -0.138 0.000 2.562 38 H HA 0.061 4.617 4.556 0.000 0.000 0.267 38 H C -0.167 175.143 175.328 -0.031 0.000 0.959 38 H CA -0.462 55.535 56.048 -0.085 0.000 1.204 38 H CB 0.185 29.914 29.762 -0.054 0.000 1.430 38 H HN 0.015 nan 8.280 nan 0.000 0.545 39 R N 1.459 122.028 120.500 0.116 0.000 2.589 39 R HA 0.330 4.670 4.340 0.000 0.000 0.293 39 R C -2.094 174.281 176.300 0.124 0.000 0.963 39 R CA -2.038 54.173 56.100 0.184 0.000 0.905 39 R CB 0.682 31.118 30.300 0.227 0.000 1.144 39 R HN -0.146 nan 8.270 nan 0.000 0.459 40 P HA -0.209 nan 4.420 nan 0.000 0.220 40 P C -0.195 177.193 177.300 0.146 0.000 1.144 40 P CA 1.131 64.296 63.100 0.109 0.000 0.800 40 P CB 0.231 31.977 31.700 0.076 0.000 0.772 41 D N -1.232 119.254 120.400 0.144 0.000 2.182 41 D HA -0.131 4.509 4.640 0.000 0.000 0.201 41 D C 0.724 177.120 176.300 0.161 0.000 0.986 41 D CA 0.240 54.318 54.000 0.129 0.000 0.847 41 D CB -0.649 40.212 40.800 0.101 0.000 0.942 41 D HN 0.297 nan 8.370 nan 0.000 0.467 42 W N 1.628 122.917 121.300 -0.019 0.000 2.528 42 W HA -0.244 4.416 4.660 0.000 0.000 0.312 42 W C -0.983 175.532 176.519 -0.007 0.000 0.744 42 W CA 0.825 58.151 57.345 -0.032 0.000 0.741 42 W CB 0.117 29.556 29.460 -0.035 0.000 0.969 42 W HN -0.097 nan 8.180 nan 0.000 0.500 43 T N 7.499 121.483 114.554 -0.950 0.000 3.348 43 T HA 0.102 4.452 4.350 0.000 0.000 0.328 43 T C -1.155 172.844 174.700 -1.170 0.000 0.913 43 T CA -0.817 60.763 62.100 -0.867 0.000 1.043 43 T CB 1.632 70.273 68.868 -0.378 0.000 1.021 43 T HN 0.310 nan 8.240 nan 0.000 0.461 44 P HA -0.111 nan 4.420 nan 0.000 0.234 44 P C 0.398 177.480 177.300 -0.363 0.000 1.162 44 P CA 1.074 63.719 63.100 -0.758 0.000 0.759 44 P CB -0.065 31.430 31.700 -0.342 0.000 0.813 45 N N -2.114 116.388 118.700 -0.330 0.000 2.299 45 N HA 0.138 4.878 4.740 0.000 0.000 0.246 45 N C 0.579 175.993 175.510 -0.160 0.000 1.254 45 N CA -0.494 52.444 53.050 -0.187 0.000 0.879 45 N CB 0.559 38.961 38.487 -0.141 0.000 1.214 45 N HN -0.106 nan 8.380 nan 0.000 0.510 46 V N -0.820 118.979 119.914 -0.193 0.000 3.165 46 V HA 0.637 4.757 4.120 0.000 0.000 0.231 46 V C -0.276 175.757 176.094 -0.102 0.000 1.365 46 V CA 0.677 62.899 62.300 -0.131 0.000 1.286 46 V CB 0.219 31.965 31.823 -0.128 0.000 1.081 46 V HN 0.481 nan 8.190 nan 0.000 0.477 47 A N 1.340 124.088 122.820 -0.120 0.000 2.974 47 A HA -0.067 4.253 4.320 0.000 0.000 0.272 47 A C -0.120 177.433 177.584 -0.051 0.000 1.343 47 A CA 0.805 52.796 52.037 -0.077 0.000 0.729 47 A CB -2.199 16.755 19.000 -0.076 0.000 1.087 47 A HN 1.137 nan 8.150 nan 0.000 0.398 48 M N 0.093 119.675 119.600 -0.030 0.000 2.869 48 M HA 0.538 5.018 4.480 0.000 0.000 0.338 48 M C 0.762 177.071 176.300 0.015 0.000 1.227 48 M CA 0.273 55.577 55.300 0.007 0.000 0.946 48 M CB 0.111 32.721 32.600 0.016 0.000 1.299 48 M HN 1.180 nan 8.290 nan 0.000 0.518 49 G N -0.397 108.389 108.800 -0.023 0.000 2.504 49 G HA2 0.479 4.439 3.960 0.000 0.000 0.288 49 G HA3 0.479 4.439 3.960 0.000 0.000 0.288 49 G C -0.921 173.960 174.900 -0.032 0.000 1.182 49 G CA -0.575 44.496 45.100 -0.048 0.000 0.894 49 G HN 0.288 nan 8.290 nan 0.000 0.521 50 D N -0.649 119.773 120.400 0.037 0.000 2.362 50 D HA 0.213 4.853 4.640 0.000 0.000 0.242 50 D C -0.389 175.842 176.300 -0.114 0.000 1.132 50 D CA 0.272 54.306 54.000 0.056 0.000 0.907 50 D CB 0.748 41.633 40.800 0.141 0.000 1.195 50 D HN 0.069 nan 8.370 nan 0.000 0.429 51 F N 1.290 120.965 119.950 -0.458 0.000 2.462 51 F HA 0.165 4.692 4.527 0.000 0.000 0.354 51 F C 0.144 175.654 175.800 -0.484 0.000 1.192 51 F CA -0.541 57.014 58.000 -0.741 0.000 1.173 51 F CB 0.248 38.156 39.000 -1.820 0.000 1.402 51 F HN -0.064 nan 8.300 nan 0.000 0.595 52 V N 4.784 124.594 119.914 -0.175 0.000 2.470 52 V HA 0.148 4.268 4.120 0.000 0.000 0.276 52 V C 0.063 176.133 176.094 -0.041 0.000 1.040 52 V CA -0.423 61.832 62.300 -0.075 0.000 1.008 52 V CB 1.108 32.890 31.823 -0.069 0.000 0.990 52 V HN 0.278 nan 8.190 nan 0.000 0.477 53 V N 6.596 126.537 119.914 0.044 0.000 2.284 53 V HA 0.265 4.385 4.120 0.000 0.000 0.274 53 V C 0.056 176.220 176.094 0.116 0.000 1.023 53 V CA -0.526 61.855 62.300 0.135 0.000 0.808 53 V CB 1.472 33.413 31.823 0.196 0.000 1.035 53 V HN 0.615 nan 8.190 nan 0.000 0.445 54 V N 5.732 125.722 119.914 0.127 0.000 2.555 54 V HA 0.285 4.405 4.120 0.000 0.000 0.286 54 V C 0.427 176.651 176.094 0.216 0.000 1.044 54 V CA 0.080 62.448 62.300 0.114 0.000 1.026 54 V CB 1.639 33.503 31.823 0.068 0.000 0.981 54 V HN 0.553 nan 8.190 nan 0.000 0.480 55 V N 4.940 124.948 119.914 0.156 0.000 3.211 55 V HA 0.385 4.505 4.120 0.000 0.000 0.319 55 V C 0.900 177.085 176.094 0.152 0.000 1.096 55 V CA -0.682 61.731 62.300 0.190 0.000 1.029 55 V CB 1.555 33.455 31.823 0.129 0.000 1.137 55 V HN 1.131 nan 8.190 nan 0.000 0.453 56 N N 1.317 120.107 118.700 0.150 0.000 2.724 56 N HA -0.216 4.524 4.740 0.000 0.000 0.293 56 N C 0.353 175.918 175.510 0.092 0.000 1.090 56 N CA 0.289 53.404 53.050 0.109 0.000 0.793 56 N CB -0.146 38.388 38.487 0.078 0.000 0.958 56 N HN 0.853 nan 8.380 nan 0.000 0.575 57 A N 3.325 126.204 122.820 0.098 0.000 2.933 57 A HA 0.140 4.460 4.320 0.000 0.000 0.186 57 A C 0.647 178.264 177.584 0.056 0.000 2.018 57 A CA 1.002 53.081 52.037 0.071 0.000 0.978 57 A CB -0.253 18.784 19.000 0.062 0.000 1.847 57 A HN 0.922 nan 8.150 nan 0.000 0.825 58 D N -2.551 117.876 120.400 0.045 0.000 4.688 58 D HA -0.311 4.329 4.640 0.000 0.000 0.309 58 D C 0.128 176.450 176.300 0.036 0.000 2.492 58 D CA 1.331 55.353 54.000 0.036 0.000 1.018 58 D CB -0.446 40.374 40.800 0.033 0.000 1.164 58 D HN 0.775 nan 8.370 nan 0.000 1.322 59 K N -1.791 118.627 120.400 0.031 0.000 7.382 59 K HA -0.273 4.047 4.320 0.000 0.000 0.476 59 K C 0.890 177.508 176.600 0.030 0.000 0.371 59 K CA 1.801 58.106 56.287 0.029 0.000 1.942 59 K CB -2.382 30.136 32.500 0.030 0.000 0.717 59 K HN 0.771 nan 8.250 nan 0.000 0.835 60 I N 3.687 124.278 120.570 0.035 0.000 3.461 60 I HA -0.267 3.903 4.170 0.000 0.000 0.351 60 I C 1.040 177.177 176.117 0.034 0.000 1.167 60 I CA 0.475 61.796 61.300 0.036 0.000 1.677 60 I CB -0.222 37.803 38.000 0.042 0.000 1.231 60 I HN 0.110 nan 8.210 nan 0.000 0.443 61 R N 4.909 125.427 120.500 0.030 0.000 2.811 61 R HA 0.408 4.748 4.340 0.000 0.000 0.265 61 R C -0.255 176.064 176.300 0.031 0.000 1.026 61 R CA -0.465 55.652 56.100 0.027 0.000 1.142 61 R CB 0.568 30.882 30.300 0.023 0.000 1.027 61 R HN 0.532 nan 8.270 nan 0.000 0.465 62 V N 1.838 121.769 119.914 0.028 0.000 2.671 62 V HA 0.198 4.318 4.120 0.000 0.000 0.292 62 V C -0.061 176.046 176.094 0.022 0.000 1.115 62 V CA -0.396 61.922 62.300 0.030 0.000 0.918 62 V CB 1.751 33.596 31.823 0.038 0.000 1.036 62 V HN 1.008 nan 8.190 nan 0.000 0.445 63 T N 3.842 118.407 114.554 0.018 0.000 2.748 63 T HA 0.612 4.962 4.350 0.000 0.000 0.304 63 T C 1.095 175.801 174.700 0.010 0.000 1.041 63 T CA 0.756 62.864 62.100 0.012 0.000 1.033 63 T CB 0.957 69.831 68.868 0.009 0.000 0.995 63 T HN 2.482 nan 8.240 nan 0.000 0.536 64 G N 1.276 110.080 108.800 0.007 0.000 2.581 64 G HA2 -0.291 3.669 3.960 0.000 0.000 0.289 64 G HA3 -0.291 3.669 3.960 0.000 0.000 0.289 64 G C -0.031 174.873 174.900 0.007 0.000 1.303 64 G CA 0.425 45.529 45.100 0.005 0.000 0.931 64 G HN 1.372 nan 8.290 nan 0.000 0.555 65 K N -0.149 120.253 120.400 0.005 0.000 3.127 65 K HA 0.465 4.785 4.320 0.000 0.000 0.236 65 K C 1.100 177.704 176.600 0.007 0.000 1.271 65 K CA -0.124 56.167 56.287 0.007 0.000 1.224 65 K CB 0.704 33.207 32.500 0.005 0.000 1.482 65 K HN 0.466 nan 8.250 nan 0.000 0.435 66 K N 0.611 121.017 120.400 0.010 0.000 2.211 66 K HA 0.027 4.347 4.320 0.000 0.000 0.203 66 K C 0.620 177.235 176.600 0.025 0.000 1.050 66 K CA 0.557 56.850 56.287 0.010 0.000 0.945 66 K CB -0.090 32.418 32.500 0.014 0.000 0.732 66 K HN 0.354 nan 8.250 nan 0.000 0.451 67 L N 1.161 122.403 121.223 0.030 0.000 2.464 67 L HA -0.020 4.320 4.340 0.000 0.000 0.264 67 L C 0.993 177.880 176.870 0.029 0.000 1.199 67 L CA 0.062 54.925 54.840 0.039 0.000 0.818 67 L CB 0.460 42.539 42.059 0.033 0.000 1.102 67 L HN 0.330 nan 8.230 nan 0.000 0.473 68 E N -0.340 119.879 120.200 0.032 0.000 5.003 68 E HA -0.322 4.028 4.350 0.000 0.000 0.166 68 E C 1.431 178.040 176.600 0.016 0.000 1.244 68 E CA 1.962 58.375 56.400 0.023 0.000 2.281 68 E CB -0.693 29.016 29.700 0.016 0.000 1.825 68 E HN 0.764 nan 8.360 nan 0.000 0.420 69 Q N 0.857 120.663 119.800 0.009 0.000 2.013 69 Q HA 0.049 4.389 4.340 0.000 0.000 0.195 69 Q C 1.339 177.325 176.000 -0.022 0.000 0.974 69 Q CA 0.626 56.426 55.803 -0.005 0.000 0.826 69 Q CB -0.071 28.661 28.738 -0.010 0.000 0.895 69 Q HN 0.216 nan 8.270 nan 0.000 0.448 70 K N 1.735 122.116 120.400 -0.032 0.000 2.395 70 K HA 0.069 4.389 4.320 0.000 0.000 0.283 70 K C -0.760 175.777 176.600 -0.104 0.000 1.068 70 K CA 0.155 56.384 56.287 -0.098 0.000 1.039 70 K CB -0.038 32.396 32.500 -0.109 0.000 0.924 70 K HN 0.016 nan 8.250 nan 0.000 0.468 71 I N 5.152 125.628 120.570 -0.156 0.000 2.412 71 I HA 0.213 4.383 4.170 0.000 0.000 0.296 71 I C -0.635 175.340 176.117 -0.236 0.000 0.987 71 I CA -1.125 60.121 61.300 -0.090 0.000 1.180 71 I CB 1.056 39.036 38.000 -0.033 0.000 1.340 71 I HN 0.526 nan 8.210 nan 0.000 0.455 72 Y N 3.060 123.324 120.300 -0.059 0.000 2.352 72 Y HA 0.410 4.960 4.550 0.000 0.000 0.326 72 Y C 0.460 176.343 175.900 -0.028 0.000 1.166 72 Y CA -0.439 57.608 58.100 -0.089 0.000 1.182 72 Y CB 1.689 40.069 38.460 -0.134 0.000 1.216 72 Y HN 0.387 nan 8.280 nan 0.000 0.474 73 T N 4.575 119.195 114.554 0.110 0.000 2.823 73 T HA 0.634 4.984 4.350 0.000 0.000 0.279 73 T C -0.501 174.279 174.700 0.134 0.000 0.998 73 T CA -1.026 61.135 62.100 0.101 0.000 0.994 73 T CB 0.913 69.820 68.868 0.065 0.000 0.960 73 T HN 0.426 nan 8.240 nan 0.000 0.448 74 R N 1.710 122.285 120.500 0.126 0.000 2.564 74 R HA 0.387 4.727 4.340 0.000 0.000 0.284 74 R C -1.923 174.475 176.300 0.163 0.000 1.031 74 R CA -0.875 55.301 56.100 0.127 0.000 0.904 74 R CB 2.385 32.732 30.300 0.079 0.000 1.199 74 R HN 0.734 nan 8.270 nan 0.000 0.443 75 Y N 1.721 122.045 120.300 0.040 0.000 2.361 75 Y HA 0.375 4.925 4.550 0.000 0.000 0.337 75 Y C -0.706 175.229 175.900 0.058 0.000 0.965 75 Y CA -0.589 57.538 58.100 0.045 0.000 1.091 75 Y CB 1.680 40.165 38.460 0.042 0.000 1.182 75 Y HN 0.634 nan 8.280 nan 0.000 0.450 76 S N 2.661 118.019 115.700 -0.570 0.000 2.578 76 S HA 0.389 4.859 4.470 0.000 0.000 0.283 76 S C 1.103 175.227 174.600 -0.795 0.000 1.195 76 S CA -0.349 57.590 58.200 -0.435 0.000 1.050 76 S CB 1.512 64.587 63.200 -0.209 0.000 1.012 76 S HN 1.193 nan 8.310 nan 0.000 0.511 77 G N 0.682 109.278 108.800 -0.340 0.000 2.657 77 G HA2 -0.022 3.938 3.960 0.000 0.000 0.210 77 G HA3 -0.022 3.938 3.960 0.000 0.000 0.210 77 G C -0.187 174.578 174.900 -0.226 0.000 1.145 77 G CA 0.653 45.598 45.100 -0.259 0.000 0.776 77 G HN 0.642 nan 8.290 nan 0.000 0.540 78 Y N -0.132 119.973 120.300 -0.325 0.000 2.418 78 Y HA 0.466 5.016 4.550 0.000 0.000 0.327 78 Y C -1.870 174.014 175.900 -0.027 0.000 1.309 78 Y CA -2.760 55.263 58.100 -0.129 0.000 1.423 78 Y CB 0.352 38.743 38.460 -0.116 0.000 1.423 78 Y HN -0.145 nan 8.280 nan 0.000 0.532 79 P HA 0.230 nan 4.420 nan 0.000 0.282 79 P C 0.275 177.665 177.300 0.150 0.000 1.249 79 P CA 0.354 63.547 63.100 0.155 0.000 0.806 79 P CB 0.895 32.656 31.700 0.101 0.000 0.984 80 G N 2.227 111.119 108.800 0.153 0.000 2.225 80 G HA2 -0.291 3.669 3.960 0.000 0.000 0.272 80 G HA3 -0.291 3.669 3.960 0.000 0.000 0.272 80 G C 1.011 175.985 174.900 0.123 0.000 0.996 80 G CA 0.411 45.585 45.100 0.122 0.000 0.710 80 G HN 0.837 nan 8.290 nan 0.000 0.522 81 G N -0.630 108.257 108.800 0.146 0.000 3.262 81 G HA2 0.340 4.300 3.960 0.000 0.000 0.222 81 G HA3 0.340 4.300 3.960 0.000 0.000 0.222 81 G C 0.427 175.393 174.900 0.110 0.000 1.269 81 G CA 0.362 45.489 45.100 0.045 0.000 1.032 81 G HN 0.922 nan 8.290 nan 0.000 0.502 82 L N 0.840 122.178 121.223 0.192 0.000 2.270 82 L HA 0.422 4.762 4.340 0.000 0.000 0.286 82 L C -0.175 176.759 176.870 0.106 0.000 1.059 82 L CA -0.817 54.141 54.840 0.197 0.000 0.839 82 L CB 0.536 42.701 42.059 0.177 0.000 1.221 82 L HN -0.158 nan 8.230 nan 0.000 0.431 83 K N 5.221 125.674 120.400 0.089 0.000 2.205 83 K HA 0.385 4.705 4.320 0.000 0.000 0.279 83 K C -0.772 175.870 176.600 0.069 0.000 1.027 83 K CA -0.412 55.912 56.287 0.061 0.000 0.932 83 K CB 1.347 33.873 32.500 0.043 0.000 1.032 83 K HN 0.520 nan 8.250 nan 0.000 0.466 84 K N 3.667 124.102 120.400 0.058 0.000 2.502 84 K HA 0.482 4.803 4.320 0.000 0.000 0.254 84 K C -0.289 176.349 176.600 0.063 0.000 0.947 84 K CA -0.449 55.874 56.287 0.059 0.000 0.834 84 K CB 1.211 33.736 32.500 0.041 0.000 1.112 84 K HN 0.532 nan 8.250 nan 0.000 0.427 85 I N 0.390 121.016 120.570 0.092 0.000 2.533 85 I HA 0.497 4.667 4.170 0.000 0.000 0.290 85 I C -2.603 173.601 176.117 0.146 0.000 1.056 85 I CA -2.861 58.498 61.300 0.097 0.000 1.057 85 I CB 2.023 40.073 38.000 0.083 0.000 1.240 85 I HN 0.340 nan 8.210 nan 0.000 0.423 86 P HA 0.100 nan 4.420 nan 0.000 0.274 86 P C 0.810 178.208 177.300 0.163 0.000 1.231 86 P CA -0.410 62.760 63.100 0.116 0.000 0.790 86 P CB 2.087 33.825 31.700 0.064 0.000 0.951 87 L N 1.567 122.913 121.223 0.204 0.000 2.021 87 L HA -0.250 4.090 4.340 0.000 0.000 0.215 87 L C 2.452 179.376 176.870 0.090 0.000 1.074 87 L CA 1.931 56.900 54.840 0.215 0.000 0.760 87 L CB -0.516 41.661 42.059 0.196 0.000 0.889 87 L HN 0.466 nan 8.230 nan 0.000 0.433 88 E N -0.224 120.017 120.200 0.069 0.000 2.095 88 E HA -0.317 4.033 4.350 0.000 0.000 0.212 88 E C 2.055 178.671 176.600 0.027 0.000 1.044 88 E CA 1.724 58.148 56.400 0.040 0.000 0.857 88 E CB -0.226 29.494 29.700 0.034 0.000 0.764 88 E HN 0.415 nan 8.360 nan 0.000 0.462 89 K N -0.035 120.383 120.400 0.030 0.000 2.209 89 K HA -0.078 4.242 4.320 0.000 0.000 0.204 89 K C 2.042 178.647 176.600 0.008 0.000 1.048 89 K CA 0.783 57.082 56.287 0.019 0.000 0.940 89 K CB -0.191 32.327 32.500 0.029 0.000 0.729 89 K HN 0.208 nan 8.250 nan 0.000 0.451 90 M N 0.447 120.040 119.600 -0.012 0.000 2.077 90 M HA -0.084 4.396 4.480 0.000 0.000 0.261 90 M C 2.317 178.603 176.300 -0.023 0.000 1.070 90 M CA 1.353 56.619 55.300 -0.056 0.000 1.125 90 M CB -0.804 31.663 32.600 -0.222 0.000 1.339 90 M HN 0.063 nan 8.290 nan 0.000 0.409 91 L N -0.304 120.909 121.223 -0.016 0.000 1.994 91 L HA -0.164 4.176 4.340 0.000 0.000 0.208 91 L C 2.662 179.528 176.870 -0.007 0.000 1.071 91 L CA 1.256 56.095 54.840 -0.002 0.000 0.745 91 L CB -1.088 40.977 42.059 0.010 0.000 0.892 91 L HN 0.271 nan 8.230 nan 0.000 0.431 92 A N -1.407 121.409 122.820 -0.007 0.000 2.054 92 A HA -0.210 4.110 4.320 0.000 0.000 0.223 92 A C 1.284 178.841 177.584 -0.045 0.000 1.169 92 A CA 2.173 54.200 52.037 -0.017 0.000 0.655 92 A CB -0.474 18.521 19.000 -0.008 0.000 0.812 92 A HN 0.449 nan 8.150 nan 0.000 0.462 93 T N -2.259 112.260 114.554 -0.059 0.000 4.054 93 T HA 0.452 4.802 4.350 0.000 0.000 0.353 93 T C -0.821 173.796 174.700 -0.137 0.000 0.979 93 T CA -0.218 61.783 62.100 -0.165 0.000 1.047 93 T CB -0.038 68.710 68.868 -0.200 0.000 1.121 93 T HN 0.551 nan 8.240 nan 0.000 0.469 94 H N 2.931 121.990 119.070 -0.020 0.000 3.117 94 H HA -0.080 4.476 4.556 0.000 0.000 0.302 94 H C -2.246 173.060 175.328 -0.037 0.000 1.331 94 H CA 0.736 56.769 56.048 -0.026 0.000 1.206 94 H CB -1.421 28.318 29.762 -0.038 0.000 1.353 94 H HN 0.568 nan 8.280 nan 0.000 0.427 95 P HA -0.221 nan 4.420 nan 0.000 0.216 95 P C 1.599 178.916 177.300 0.028 0.000 1.153 95 P CA 2.013 65.130 63.100 0.028 0.000 0.858 95 P CB 0.223 31.938 31.700 0.024 0.000 0.789 96 E N 1.109 121.332 120.200 0.038 0.000 2.160 96 E HA -0.226 4.124 4.350 0.000 0.000 0.195 96 E C 2.193 178.807 176.600 0.023 0.000 0.991 96 E CA 1.021 57.433 56.400 0.020 0.000 0.810 96 E CB -1.076 28.617 29.700 -0.011 0.000 0.742 96 E HN 0.248 nan 8.360 nan 0.000 0.466 97 R N 0.990 121.505 120.500 0.024 0.000 2.083 97 R HA -0.118 4.222 4.340 0.000 0.000 0.237 97 R C 2.529 178.829 176.300 0.000 0.000 1.137 97 R CA 1.718 57.825 56.100 0.013 0.000 0.951 97 R CB -0.277 30.001 30.300 -0.037 0.000 0.851 97 R HN 0.112 nan 8.270 nan 0.000 0.434 98 V N 1.556 121.430 119.914 -0.066 0.000 2.278 98 V HA -0.326 3.794 4.120 0.000 0.000 0.251 98 V C 2.375 178.509 176.094 0.066 0.000 1.062 98 V CA 1.951 64.203 62.300 -0.079 0.000 1.038 98 V CB -0.723 31.070 31.823 -0.049 0.000 0.646 98 V HN 0.436 nan 8.190 nan 0.000 0.447 99 L N -0.029 121.234 121.223 0.067 0.000 2.056 99 L HA -0.130 4.210 4.340 0.000 0.000 0.207 99 L C 2.539 179.482 176.870 0.122 0.000 1.078 99 L CA 2.003 56.895 54.840 0.086 0.000 0.749 99 L CB -0.876 41.215 42.059 0.053 0.000 0.901 99 L HN 0.475 nan 8.230 nan 0.000 0.433 100 E N -0.845 119.433 120.200 0.130 0.000 2.033 100 E HA -0.313 4.037 4.350 0.000 0.000 0.199 100 E C 2.131 178.917 176.600 0.311 0.000 1.011 100 E CA 1.516 58.054 56.400 0.231 0.000 0.815 100 E CB -0.351 29.512 29.700 0.271 0.000 0.755 100 E HN 0.522 nan 8.360 nan 0.000 0.451 101 H N 0.335 119.492 119.070 0.145 0.000 2.390 101 H HA -0.111 4.445 4.556 0.000 0.000 0.298 101 H C 1.868 177.283 175.328 0.146 0.000 1.106 101 H CA 1.751 57.874 56.048 0.126 0.000 1.297 101 H CB 0.005 29.843 29.762 0.126 0.000 1.375 101 H HN 0.193 nan 8.280 nan 0.000 0.509 102 A N 0.012 123.033 122.820 0.334 0.000 1.968 102 A HA -0.039 4.281 4.320 0.000 0.000 0.217 102 A C 2.872 180.552 177.584 0.159 0.000 1.169 102 A CA 1.293 53.476 52.037 0.244 0.000 0.638 102 A CB -0.535 18.576 19.000 0.185 0.000 0.812 102 A HN 0.277 nan 8.150 nan 0.000 0.446 103 V N 0.100 120.108 119.914 0.157 0.000 2.302 103 V HA -0.199 3.921 4.120 0.000 0.000 0.243 103 V C 2.435 178.621 176.094 0.153 0.000 1.036 103 V CA 2.057 64.433 62.300 0.127 0.000 1.020 103 V CB -0.720 31.160 31.823 0.095 0.000 0.657 103 V HN 0.624 nan 8.190 nan 0.000 0.453 104 K N 0.609 121.156 120.400 0.246 0.000 2.059 104 K HA -0.247 4.073 4.320 0.000 0.000 0.212 104 K C 2.091 178.698 176.600 0.011 0.000 1.050 104 K CA 2.064 58.440 56.287 0.149 0.000 0.927 104 K CB -0.814 31.599 32.500 -0.144 0.000 0.714 104 K HN 0.517 nan 8.250 nan 0.000 0.447 105 G N 0.479 109.270 108.800 -0.014 0.000 2.516 105 G HA2 -0.224 3.736 3.960 0.000 0.000 0.221 105 G HA3 -0.224 3.736 3.960 0.000 0.000 0.221 105 G C 1.171 176.084 174.900 0.021 0.000 1.107 105 G CA 0.916 46.010 45.100 -0.009 0.000 0.747 105 G HN 0.335 nan 8.290 nan 0.000 0.567 106 M N -0.071 119.553 119.600 0.040 0.000 2.405 106 M HA 0.401 4.881 4.480 0.000 0.000 0.292 106 M C -0.124 176.194 176.300 0.030 0.000 1.111 106 M CA -0.015 55.304 55.300 0.032 0.000 0.979 106 M CB 0.659 33.281 32.600 0.035 0.000 1.426 106 M HN -0.043 nan 8.290 nan 0.000 0.509 107 L N 0.466 121.712 121.223 0.037 0.000 2.352 107 L HA 0.519 4.859 4.340 0.000 0.000 0.269 107 L C -2.094 174.792 176.870 0.025 0.000 1.034 107 L CA -2.012 52.853 54.840 0.041 0.000 0.806 107 L CB 0.974 43.078 42.059 0.075 0.000 1.244 107 L HN -0.174 nan 8.230 nan 0.000 0.447 108 P HA 0.052 nan 4.420 nan 0.000 0.266 108 P C -0.111 177.194 177.300 0.009 0.000 1.195 108 P CA -0.039 63.076 63.100 0.025 0.000 0.768 108 P CB 0.528 32.253 31.700 0.042 0.000 0.838 109 K N 1.319 121.720 120.400 0.001 0.000 2.160 109 K HA -0.087 4.233 4.320 0.000 0.000 0.206 109 K C 1.444 178.035 176.600 -0.015 0.000 1.047 109 K CA 1.359 57.639 56.287 -0.011 0.000 0.930 109 K CB -0.456 32.039 32.500 -0.008 0.000 0.720 109 K HN 0.606 nan 8.250 nan 0.000 0.450 110 G N 0.739 109.534 108.800 -0.008 0.000 2.543 110 G HA2 0.137 4.097 3.960 0.000 0.000 0.267 110 G HA3 0.137 4.097 3.960 0.000 0.000 0.267 110 G C -1.964 172.929 174.900 -0.012 0.000 1.406 110 G CA -1.056 44.038 45.100 -0.011 0.000 1.048 110 G HN -0.178 nan 8.290 nan 0.000 0.548 111 P HA -0.137 nan 4.420 nan 0.000 0.216 111 P C 2.112 179.405 177.300 -0.011 0.000 1.157 111 P CA 0.619 63.712 63.100 -0.012 0.000 0.880 111 P CB 0.096 31.788 31.700 -0.013 0.000 0.791 112 L N -0.055 121.159 121.223 -0.014 0.000 1.970 112 L HA -0.076 4.264 4.340 0.000 0.000 0.212 112 L C 2.340 179.207 176.870 -0.006 0.000 1.071 112 L CA 2.595 57.425 54.840 -0.017 0.000 0.751 112 L CB -1.972 40.073 42.059 -0.023 0.000 0.889 112 L HN 0.014 nan 8.230 nan 0.000 0.432 113 G N -1.063 107.740 108.800 0.005 0.000 2.462 113 G HA2 -0.342 3.618 3.960 0.000 0.000 0.220 113 G HA3 -0.342 3.618 3.960 0.000 0.000 0.220 113 G C 1.855 176.774 174.900 0.032 0.000 1.121 113 G CA 0.921 46.033 45.100 0.020 0.000 0.758 113 G HN 0.439 nan 8.290 nan 0.000 0.559 114 R N -0.003 120.505 120.500 0.013 0.000 2.073 114 R HA 0.073 4.413 4.340 0.000 0.000 0.229 114 R C 2.587 178.917 176.300 0.049 0.000 1.120 114 R CA 1.098 57.208 56.100 0.016 0.000 0.967 114 R CB -0.264 30.030 30.300 -0.010 0.000 0.862 114 R HN 0.305 nan 8.270 nan 0.000 0.436 115 R N 0.378 120.887 120.500 0.016 0.000 2.092 115 R HA -0.064 4.276 4.340 0.000 0.000 0.231 115 R C 2.171 178.446 176.300 -0.041 0.000 1.119 115 R CA 1.236 57.331 56.100 -0.007 0.000 0.970 115 R CB -0.172 30.112 30.300 -0.027 0.000 0.864 115 R HN 0.267 nan 8.270 nan 0.000 0.440 116 L N -0.297 120.904 121.223 -0.037 0.000 2.083 116 L HA -0.166 4.174 4.340 0.000 0.000 0.209 116 L C 2.238 179.060 176.870 -0.079 0.000 1.083 116 L CA 1.018 55.804 54.840 -0.090 0.000 0.752 116 L CB -0.472 41.559 42.059 -0.047 0.000 0.899 116 L HN 0.215 nan 8.230 nan 0.000 0.433 117 F N 1.183 121.068 119.950 -0.108 0.000 2.408 117 F HA -0.164 4.363 4.527 0.000 0.000 0.300 117 F C 2.234 177.971 175.800 -0.104 0.000 1.090 117 F CA 1.274 59.217 58.000 -0.095 0.000 1.427 117 F CB -0.110 38.847 39.000 -0.072 0.000 1.070 117 F HN -0.082 nan 8.300 nan 0.000 0.549 118 K N -0.309 120.079 120.400 -0.020 0.000 2.296 118 K HA -0.013 4.307 4.320 0.000 0.000 0.200 118 K C 1.828 178.292 176.600 -0.227 0.000 1.048 118 K CA 0.421 56.669 56.287 -0.065 0.000 0.966 118 K CB -0.042 32.459 32.500 0.002 0.000 0.754 118 K HN 0.142 nan 8.250 nan 0.000 0.466 119 R N 0.819 121.080 120.500 -0.397 0.000 2.276 119 R HA 0.078 4.418 4.340 0.000 0.000 0.203 119 R C 0.838 176.855 176.300 -0.472 0.000 1.017 119 R CA 0.256 55.945 56.100 -0.685 0.000 1.010 119 R CB -0.293 29.436 30.300 -0.952 0.000 0.900 119 R HN 0.210 nan 8.270 nan 0.000 0.469 120 L N 2.236 123.206 121.223 -0.423 0.000 2.281 120 L HA 0.199 4.539 4.340 0.000 0.000 0.285 120 L C -0.750 175.941 176.870 -0.298 0.000 1.074 120 L CA -0.321 54.291 54.840 -0.381 0.000 0.817 120 L CB 0.605 42.351 42.059 -0.522 0.000 1.168 120 L HN -0.265 nan 8.230 nan 0.000 0.434 121 K N 3.933 124.261 120.400 -0.120 0.000 2.425 121 K HA 0.475 4.795 4.320 0.000 0.000 0.259 121 K C -1.086 175.495 176.600 -0.032 0.000 0.978 121 K CA -0.276 56.012 56.287 0.003 0.000 0.883 121 K CB 1.922 34.622 32.500 0.335 0.000 1.110 121 K HN 0.282 nan 8.250 nan 0.000 0.436 122 V N 4.636 124.360 119.914 -0.317 0.000 2.581 122 V HA 0.564 4.684 4.120 0.000 0.000 0.303 122 V C -0.809 174.894 176.094 -0.651 0.000 1.041 122 V CA -0.659 61.476 62.300 -0.275 0.000 0.907 122 V CB 0.932 32.667 31.823 -0.148 0.000 0.994 122 V HN 0.618 nan 8.190 nan 0.000 0.442 123 Y N 1.240 121.594 120.300 0.090 0.000 2.876 123 Y HA 0.758 5.308 4.550 0.000 0.000 0.317 123 Y C 0.424 176.365 175.900 0.069 0.000 1.369 123 Y CA -0.653 57.500 58.100 0.088 0.000 1.101 123 Y CB 1.904 40.431 38.460 0.112 0.000 1.346 123 Y HN 0.483 nan 8.280 nan 0.000 0.505 124 A N -0.657 122.307 122.820 0.240 0.000 2.543 124 A HA 0.504 4.824 4.320 0.000 0.000 0.279 124 A C 0.882 178.534 177.584 0.115 0.000 0.917 124 A CA 0.398 52.519 52.037 0.139 0.000 1.036 124 A CB -0.768 18.288 19.000 0.092 0.000 1.227 124 A HN 0.908 nan 8.150 nan 0.000 0.503 125 G N 1.419 110.297 108.800 0.130 0.000 2.624 125 G HA2 0.228 4.188 3.960 0.000 0.000 0.216 125 G HA3 0.228 4.188 3.960 0.000 0.000 0.216 125 G C -0.227 174.709 174.900 0.061 0.000 1.274 125 G CA 0.781 45.930 45.100 0.081 0.000 0.856 125 G HN 0.444 nan 8.290 nan 0.000 0.555 126 P HA 0.001 nan 4.420 nan 0.000 0.296 126 P C -0.813 176.521 177.300 0.056 0.000 1.407 126 P CA 0.932 64.083 63.100 0.084 0.000 0.793 126 P CB -0.288 31.460 31.700 0.079 0.000 1.675 127 D N -2.142 118.285 120.400 0.044 0.000 4.736 127 D HA -0.098 4.542 4.640 0.000 0.000 0.234 127 D C -0.208 175.965 176.300 -0.211 0.000 1.210 127 D CA 0.666 54.615 54.000 -0.084 0.000 1.126 127 D CB -1.767 38.980 40.800 -0.089 0.000 0.669 127 D HN 0.566 nan 8.370 nan 0.000 0.319 128 H N 1.576 120.455 119.070 -0.317 0.000 2.489 128 H HA 0.474 5.030 4.556 0.000 0.000 0.343 128 H C -2.142 172.895 175.328 -0.486 0.000 1.086 128 H CA -2.323 53.333 56.048 -0.654 0.000 1.198 128 H CB 1.515 31.041 29.762 -0.393 0.000 1.490 128 H HN 0.065 nan 8.280 nan 0.000 0.504 129 P HA -0.180 nan 4.420 nan 0.000 0.220 129 P C -0.391 176.637 177.300 -0.453 0.000 1.144 129 P CA 1.152 63.932 63.100 -0.533 0.000 0.800 129 P CB -0.042 31.389 31.700 -0.447 0.000 0.772 130 H N -0.034 118.990 119.070 -0.076 0.000 2.527 130 H HA 0.397 4.953 4.556 0.000 0.000 0.321 130 H C 0.670 175.921 175.328 -0.129 0.000 1.087 130 H CA -0.518 55.473 56.048 -0.094 0.000 1.337 130 H CB 0.333 30.026 29.762 -0.116 0.000 1.440 130 H HN -0.090 nan 8.280 nan 0.000 0.490 131 Q N 2.170 121.917 119.800 -0.089 0.000 2.324 131 Q HA 0.350 4.690 4.340 0.000 0.000 0.373 131 Q C 0.085 175.969 176.000 -0.194 0.000 0.909 131 Q CA -0.292 55.444 55.803 -0.113 0.000 1.135 131 Q CB 0.991 29.658 28.738 -0.119 0.000 1.313 131 Q HN 0.794 nan 8.270 nan 0.000 0.417 132 A N 0.655 123.256 122.820 -0.364 0.000 2.833 132 A HA 0.330 4.650 4.320 0.000 0.000 0.293 132 A C 0.509 177.791 177.584 -0.504 0.000 1.338 132 A CA 0.131 51.835 52.037 -0.555 0.000 0.959 132 A CB 0.063 18.429 19.000 -1.057 0.000 1.094 132 A HN 0.511 nan 8.150 nan 0.000 0.569 133 Q N -0.760 118.896 119.800 -0.241 0.000 0.581 133 Q HA -0.212 4.128 4.340 0.000 0.000 0.257 133 Q C -0.946 175.033 176.000 -0.035 0.000 1.086 133 Q CA 1.032 56.770 55.803 -0.108 0.000 0.461 133 Q CB -0.456 28.228 28.738 -0.090 0.000 5.200 133 Q HN 1.258 nan 8.270 nan 0.000 0.315 134 R N -2.574 117.948 120.500 0.037 0.000 2.100 134 R HA 0.180 4.520 4.340 0.000 0.000 0.166 134 R C -3.009 173.324 176.300 0.054 0.000 1.102 134 R CA -0.542 55.602 56.100 0.072 0.000 0.697 134 R CB -0.887 29.430 30.300 0.029 0.000 1.383 134 R HN 0.237 nan 8.270 nan 0.000 0.312 135 P HA -0.083 nan 4.420 nan 0.000 0.257 135 P C -0.337 176.979 177.300 0.026 0.000 1.269 135 P CA 0.364 63.487 63.100 0.040 0.000 1.122 135 P CB 0.468 32.193 31.700 0.042 0.000 1.285 136 E N 3.818 124.028 120.200 0.018 0.000 2.606 136 E HA -0.076 4.274 4.350 0.000 0.000 0.248 136 E C -0.172 176.431 176.600 0.004 0.000 1.005 136 E CA 0.512 56.917 56.400 0.009 0.000 0.946 136 E CB 0.326 30.032 29.700 0.011 0.000 0.928 136 E HN 0.293 nan 8.360 nan 0.000 0.494 137 K N 3.590 123.989 120.400 -0.001 0.000 2.168 137 K HA 0.531 4.851 4.320 0.000 0.000 0.239 137 K C -0.090 176.506 176.600 -0.007 0.000 0.999 137 K CA -0.761 55.520 56.287 -0.011 0.000 0.900 137 K CB 1.109 33.594 32.500 -0.025 0.000 1.111 137 K HN 0.422 nan 8.250 nan 0.000 0.452 138 L N 0.000 121.217 121.223 -0.010 0.000 2.949 138 L HA 0.000 4.340 4.340 0.000 0.000 0.249 138 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 138 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502