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 2bl2_1_I DATA FIRST_RESID 1 DATA SEQUENCE MMDYLITQNG GMVFAVLAMA TATIFSGIGS AKGVGMTGEA AAALTTSQPE DATA SEQUENCE KFGQALILQL LPGTQGLYGF VIAFLIFINL GSDMSVVQGL NFLGASLPIA DATA SEQUENCE FTGLFSGIAQ GKVAAAGIQI LAKKPEHATK GIIFAAMVET YAILGFVISF DATA SEQUENCE LLVLNA 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 0.000 176.420 176.300 0.201 0.000 1.140 1 M CA 0.000 55.386 55.300 0.144 0.000 0.988 1 M CB 0.000 32.657 32.600 0.096 0.000 1.302 2 M N 1.883 121.575 119.600 0.154 0.000 2.080 2 M HA -0.126 4.350 4.480 -0.006 0.000 0.260 2 M C 1.734 178.115 176.300 0.134 0.000 1.068 2 M CA 2.486 57.880 55.300 0.157 0.000 1.109 2 M CB -1.079 31.596 32.600 0.125 0.000 1.342 2 M HN 0.587 nan 8.290 nan 0.000 0.405 3 D N -1.711 118.761 120.400 0.120 0.000 2.149 3 D HA -0.231 4.405 4.640 -0.006 0.000 0.198 3 D C 1.977 178.350 176.300 0.122 0.000 0.990 3 D CA 1.260 55.321 54.000 0.101 0.000 0.839 3 D CB -0.079 40.774 40.800 0.089 0.000 0.948 3 D HN 0.489 nan 8.370 nan 0.000 0.460 4 Y N 1.485 121.805 120.300 0.034 0.000 2.200 4 Y HA -0.119 4.427 4.550 -0.006 0.000 0.290 4 Y C 2.257 178.176 175.900 0.031 0.000 1.137 4 Y CA 1.225 59.340 58.100 0.026 0.000 1.163 4 Y CB -0.502 37.968 38.460 0.017 0.000 0.988 4 Y HN -0.082 nan 8.280 nan 0.000 0.518 5 L N -0.227 120.951 121.223 -0.074 0.000 2.042 5 L HA -0.235 4.101 4.340 -0.006 0.000 0.210 5 L C 2.441 179.256 176.870 -0.092 0.000 1.076 5 L CA 1.581 56.335 54.840 -0.145 0.000 0.749 5 L CB -0.645 41.445 42.059 0.052 0.000 0.893 5 L HN 0.275 nan 8.230 nan 0.000 0.432 6 I N -0.146 120.419 120.570 -0.009 0.000 2.226 6 I HA -0.281 3.886 4.170 -0.006 0.000 0.245 6 I C 2.560 178.652 176.117 -0.042 0.000 1.100 6 I CA 2.068 63.369 61.300 0.001 0.000 1.374 6 I CB -0.400 37.615 38.000 0.025 0.000 1.057 6 I HN 0.422 nan 8.210 nan 0.000 0.413 7 T N -3.118 111.394 114.554 -0.070 0.000 3.051 7 T HA 0.065 4.411 4.350 -0.006 0.000 0.255 7 T C 1.267 175.897 174.700 -0.117 0.000 1.085 7 T CA 0.234 62.295 62.100 -0.065 0.000 1.109 7 T CB 0.193 69.048 68.868 -0.021 0.000 0.921 7 T HN 0.118 nan 8.240 nan 0.000 0.488 8 Q N 1.703 121.352 119.800 -0.252 0.000 2.263 8 Q HA 0.319 4.655 4.340 -0.006 0.000 0.337 8 Q C -0.141 175.692 176.000 -0.279 0.000 0.906 8 Q CA -0.204 55.416 55.803 -0.306 0.000 1.124 8 Q CB -0.261 28.152 28.738 -0.541 0.000 1.255 8 Q HN 0.654 nan 8.270 nan 0.000 0.435 9 N N 0.281 118.880 118.700 -0.168 0.000 2.738 9 N HA -0.186 4.550 4.740 -0.006 0.000 0.249 9 N C 0.384 175.820 175.510 -0.123 0.000 1.047 9 N CA 0.534 53.518 53.050 -0.110 0.000 0.707 9 N CB -0.508 37.933 38.487 -0.076 0.000 0.937 9 N HN 0.534 nan 8.380 nan 0.000 0.545 10 G N -1.062 107.649 108.800 -0.149 0.000 3.088 10 G HA2 0.212 4.168 3.960 -0.006 0.000 0.217 10 G HA3 0.212 4.168 3.960 -0.006 0.000 0.217 10 G C 1.335 176.212 174.900 -0.039 0.000 1.159 10 G CA 0.702 45.722 45.100 -0.134 0.000 0.760 10 G HN 0.406 nan 8.290 nan 0.000 0.550 11 G N 1.913 110.747 108.800 0.056 0.000 2.432 11 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.219 11 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.219 11 G C 1.839 176.839 174.900 0.168 0.000 1.135 11 G CA 1.178 46.397 45.100 0.199 0.000 0.767 11 G HN 0.554 nan 8.290 nan 0.000 0.550 12 M N 0.274 119.905 119.600 0.052 0.000 2.195 12 M HA -0.056 4.421 4.480 -0.006 0.000 0.260 12 M C 2.188 178.475 176.300 -0.021 0.000 1.066 12 M CA 1.600 56.910 55.300 0.016 0.000 1.089 12 M CB -0.802 31.785 32.600 -0.023 0.000 1.377 12 M HN 0.006 nan 8.290 nan 0.000 0.411 13 V N 0.770 120.613 119.914 -0.117 0.000 2.392 13 V HA -0.239 3.877 4.120 -0.006 0.000 0.249 13 V C 2.203 178.164 176.094 -0.222 0.000 1.059 13 V CA 2.002 64.165 62.300 -0.229 0.000 1.051 13 V CB -1.142 30.458 31.823 -0.372 0.000 0.658 13 V HN 0.462 nan 8.190 nan 0.000 0.455 14 F N 0.528 120.513 119.950 0.057 0.000 2.259 14 F HA -0.003 4.520 4.527 -0.006 0.000 0.298 14 F C 2.427 178.281 175.800 0.090 0.000 1.088 14 F CA 1.011 59.058 58.000 0.077 0.000 1.358 14 F CB -0.550 38.500 39.000 0.083 0.000 1.040 14 F HN 0.099 nan 8.300 nan 0.000 0.505 15 A N -0.137 122.819 122.820 0.227 0.000 1.968 15 A HA -0.062 4.254 4.320 -0.006 0.000 0.217 15 A C 2.273 179.865 177.584 0.014 0.000 1.169 15 A CA 1.379 53.474 52.037 0.097 0.000 0.638 15 A CB -1.031 17.942 19.000 -0.045 0.000 0.812 15 A HN 0.165 nan 8.150 nan 0.000 0.446 16 V N 0.228 120.151 119.914 0.015 0.000 2.307 16 V HA -0.242 3.875 4.120 -0.006 0.000 0.245 16 V C 2.534 178.652 176.094 0.040 0.000 1.045 16 V CA 1.869 64.176 62.300 0.011 0.000 1.024 16 V CB -0.754 31.067 31.823 -0.004 0.000 0.651 16 V HN 0.573 nan 8.190 nan 0.000 0.449 17 L N 0.061 121.324 121.223 0.067 0.000 2.083 17 L HA -0.181 4.155 4.340 -0.006 0.000 0.209 17 L C 2.720 179.674 176.870 0.141 0.000 1.083 17 L CA 1.468 56.374 54.840 0.109 0.000 0.752 17 L CB -0.794 41.356 42.059 0.152 0.000 0.899 17 L HN 0.378 nan 8.230 nan 0.000 0.433 18 A N -0.067 122.844 122.820 0.150 0.000 1.877 18 A HA -0.243 4.073 4.320 -0.006 0.000 0.216 18 A C 2.307 179.954 177.584 0.106 0.000 1.186 18 A CA 1.812 53.941 52.037 0.153 0.000 0.620 18 A CB -0.467 18.642 19.000 0.180 0.000 0.822 18 A HN 0.328 nan 8.150 nan 0.000 0.443 19 M N -0.569 119.064 119.600 0.055 0.000 2.117 19 M HA -0.163 4.314 4.480 -0.006 0.000 0.262 19 M C 2.542 178.867 176.300 0.042 0.000 1.065 19 M CA 1.478 56.796 55.300 0.029 0.000 1.114 19 M CB -0.436 32.162 32.600 -0.003 0.000 1.361 19 M HN 0.494 nan 8.290 nan 0.000 0.408 20 A N 0.553 123.401 122.820 0.047 0.000 1.877 20 A HA -0.176 4.140 4.320 -0.006 0.000 0.216 20 A C 2.264 179.876 177.584 0.047 0.000 1.186 20 A CA 2.326 54.382 52.037 0.032 0.000 0.620 20 A CB -1.366 17.653 19.000 0.031 0.000 0.822 20 A HN 0.597 nan 8.150 nan 0.000 0.443 21 T N -1.174 113.457 114.554 0.128 0.000 2.684 21 T HA -0.066 4.280 4.350 -0.006 0.000 0.267 21 T C 2.027 176.846 174.700 0.198 0.000 1.036 21 T CA 1.919 64.165 62.100 0.243 0.000 1.148 21 T CB -0.852 68.187 68.868 0.285 0.000 0.863 21 T HN 0.625 nan 8.240 nan 0.000 0.436 22 A N 1.718 124.622 122.820 0.141 0.000 1.902 22 A HA -0.074 4.242 4.320 -0.006 0.000 0.217 22 A C 2.644 180.298 177.584 0.116 0.000 1.181 22 A CA 2.219 54.336 52.037 0.133 0.000 0.623 22 A CB -1.500 17.582 19.000 0.137 0.000 0.818 22 A HN 0.565 nan 8.150 nan 0.000 0.443 23 T N 0.184 114.788 114.554 0.084 0.000 2.701 23 T HA -0.057 4.289 4.350 -0.006 0.000 0.263 23 T C 1.847 176.546 174.700 -0.002 0.000 1.040 23 T CA 1.504 63.648 62.100 0.074 0.000 1.147 23 T CB -0.376 68.531 68.868 0.066 0.000 0.865 23 T HN 0.401 nan 8.240 nan 0.000 0.426 24 I N 0.018 120.525 120.570 -0.104 0.000 2.163 24 I HA -0.110 4.056 4.170 -0.006 0.000 0.240 24 I C 2.031 177.949 176.117 -0.332 0.000 1.081 24 I CA 1.587 62.713 61.300 -0.290 0.000 1.353 24 I CB -0.348 37.337 38.000 -0.524 0.000 1.054 24 I HN 0.170 nan 8.210 nan 0.000 0.407 25 F N 0.688 120.559 119.950 -0.131 0.000 2.206 25 F HA -0.180 4.344 4.527 -0.006 0.000 0.298 25 F C 2.914 178.631 175.800 -0.138 0.000 1.090 25 F CA 1.290 59.165 58.000 -0.209 0.000 1.323 25 F CB -0.623 38.068 39.000 -0.515 0.000 1.028 25 F HN 0.111 nan 8.300 nan 0.000 0.492 26 S N -0.116 115.630 115.700 0.077 0.000 2.383 26 S HA -0.073 4.393 4.470 -0.006 0.000 0.227 26 S C 2.332 176.953 174.600 0.035 0.000 1.026 26 S CA 1.067 59.316 58.200 0.082 0.000 0.981 26 S CB -1.287 61.993 63.200 0.133 0.000 0.818 26 S HN 0.333 nan 8.310 nan 0.000 0.472 27 G N 1.746 110.548 108.800 0.004 0.000 2.408 27 G HA2 0.012 3.968 3.960 -0.006 0.000 0.217 27 G HA3 0.012 3.968 3.960 -0.006 0.000 0.217 27 G C 1.418 176.292 174.900 -0.043 0.000 1.150 27 G CA 0.804 45.889 45.100 -0.025 0.000 0.776 27 G HN 0.561 nan 8.290 nan 0.000 0.542 28 I N 1.291 121.826 120.570 -0.059 0.000 2.226 28 I HA -0.083 4.083 4.170 -0.006 0.000 0.245 28 I C 3.079 179.175 176.117 -0.034 0.000 1.100 28 I CA 0.980 62.247 61.300 -0.056 0.000 1.374 28 I CB -0.444 37.515 38.000 -0.068 0.000 1.057 28 I HN 0.236 nan 8.210 nan 0.000 0.413 29 G N -0.085 108.704 108.800 -0.018 0.000 2.440 29 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.218 29 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.218 29 G C 1.784 176.681 174.900 -0.006 0.000 1.154 29 G CA 1.060 46.154 45.100 -0.010 0.000 0.767 29 G HN 0.340 nan 8.290 nan 0.000 0.552 30 S N 0.781 116.474 115.700 -0.012 0.000 2.357 30 S HA 0.077 4.544 4.470 -0.006 0.000 0.221 30 S C 2.826 177.407 174.600 -0.032 0.000 1.031 30 S CA 1.094 59.277 58.200 -0.027 0.000 0.982 30 S CB -0.386 62.785 63.200 -0.048 0.000 0.853 30 S HN 0.580 nan 8.310 nan 0.000 0.458 31 A N 1.832 124.631 122.820 -0.036 0.000 1.908 31 A HA -0.180 4.137 4.320 -0.006 0.000 0.218 31 A C 2.039 179.607 177.584 -0.026 0.000 1.181 31 A CA 1.625 53.641 52.037 -0.035 0.000 0.627 31 A CB -0.454 18.522 19.000 -0.040 0.000 0.818 31 A HN 0.448 nan 8.150 nan 0.000 0.445 32 K N -1.081 119.305 120.400 -0.023 0.000 2.057 32 K HA -0.070 4.247 4.320 -0.006 0.000 0.206 32 K C 2.191 178.787 176.600 -0.007 0.000 1.050 32 K CA 1.084 57.362 56.287 -0.015 0.000 0.935 32 K CB -0.414 32.074 32.500 -0.019 0.000 0.715 32 K HN 0.467 nan 8.250 nan 0.000 0.439 33 G N 0.830 109.627 108.800 -0.005 0.000 2.394 33 G HA2 -0.177 3.779 3.960 -0.006 0.000 0.214 33 G HA3 -0.177 3.779 3.960 -0.006 0.000 0.214 33 G C 1.575 176.474 174.900 -0.003 0.000 1.176 33 G CA 0.456 45.559 45.100 0.004 0.000 0.786 33 G HN 0.072 nan 8.290 nan 0.000 0.533 34 V N 1.585 121.491 119.914 -0.015 0.000 2.407 34 V HA -0.054 4.063 4.120 -0.006 0.000 0.248 34 V C 3.091 179.177 176.094 -0.014 0.000 1.055 34 V CA 1.937 64.224 62.300 -0.021 0.000 1.049 34 V CB -0.883 30.919 31.823 -0.035 0.000 0.662 34 V HN 0.432 nan 8.190 nan 0.000 0.455 35 G N -0.756 108.037 108.800 -0.012 0.000 2.433 35 G HA2 -0.326 3.630 3.960 -0.006 0.000 0.216 35 G HA3 -0.326 3.630 3.960 -0.006 0.000 0.216 35 G C 1.648 176.548 174.900 0.000 0.000 1.186 35 G CA 1.131 46.227 45.100 -0.007 0.000 0.779 35 G HN 0.438 nan 8.290 nan 0.000 0.543 36 M N 0.695 120.296 119.600 0.002 0.000 2.108 36 M HA -0.103 4.373 4.480 -0.006 0.000 0.261 36 M C 2.506 178.812 176.300 0.010 0.000 1.066 36 M CA 2.115 57.420 55.300 0.008 0.000 1.107 36 M CB -0.363 32.243 32.600 0.011 0.000 1.356 36 M HN 0.217 nan 8.290 nan 0.000 0.406 37 T N 0.013 114.571 114.554 0.008 0.000 2.821 37 T HA -0.035 4.312 4.350 -0.006 0.000 0.267 37 T C 1.666 176.372 174.700 0.009 0.000 1.046 37 T CA 1.326 63.431 62.100 0.008 0.000 1.139 37 T CB -0.820 68.050 68.868 0.003 0.000 0.871 37 T HN 0.690 nan 8.240 nan 0.000 0.454 38 G N 1.384 110.188 108.800 0.007 0.000 2.422 38 G HA2 -0.188 3.768 3.960 -0.006 0.000 0.218 38 G HA3 -0.188 3.768 3.960 -0.006 0.000 0.218 38 G C 1.441 176.355 174.900 0.022 0.000 1.146 38 G CA 0.618 45.727 45.100 0.015 0.000 0.769 38 G HN 0.509 nan 8.290 nan 0.000 0.547 39 E N 0.503 120.713 120.200 0.016 0.000 2.051 39 E HA -0.060 4.286 4.350 -0.006 0.000 0.192 39 E C 2.929 179.542 176.600 0.021 0.000 0.991 39 E CA 0.880 57.291 56.400 0.017 0.000 0.799 39 E CB -0.189 29.519 29.700 0.013 0.000 0.748 39 E HN 0.415 nan 8.360 nan 0.000 0.449 40 A N 1.366 124.198 122.820 0.021 0.000 1.898 40 A HA -0.057 4.259 4.320 -0.006 0.000 0.216 40 A C 2.372 179.973 177.584 0.029 0.000 1.181 40 A CA 1.547 53.598 52.037 0.023 0.000 0.620 40 A CB -0.563 18.450 19.000 0.022 0.000 0.819 40 A HN 0.287 nan 8.150 nan 0.000 0.442 41 A N -0.082 122.757 122.820 0.032 0.000 1.902 41 A HA 0.184 4.500 4.320 -0.006 0.000 0.217 41 A C 2.487 180.110 177.584 0.065 0.000 1.181 41 A CA 1.971 54.036 52.037 0.046 0.000 0.623 41 A CB -0.964 18.060 19.000 0.039 0.000 0.818 41 A HN 1.011 nan 8.150 nan 0.000 0.443 42 A N -0.033 122.821 122.820 0.056 0.000 1.902 42 A HA 0.140 4.456 4.320 -0.006 0.000 0.217 42 A C 2.510 180.117 177.584 0.038 0.000 1.181 42 A CA 2.134 54.202 52.037 0.051 0.000 0.623 42 A CB -1.038 17.985 19.000 0.037 0.000 0.818 42 A HN 1.062 nan 8.150 nan 0.000 0.443 43 A N -0.502 122.337 122.820 0.031 0.000 1.902 43 A HA -0.053 4.263 4.320 -0.006 0.000 0.217 43 A C 2.141 179.741 177.584 0.028 0.000 1.181 43 A CA 1.764 53.816 52.037 0.025 0.000 0.623 43 A CB -0.619 18.394 19.000 0.021 0.000 0.818 43 A HN 0.775 nan 8.150 nan 0.000 0.443 44 L N -0.308 120.936 121.223 0.035 0.000 2.083 44 L HA -0.086 4.250 4.340 -0.006 0.000 0.209 44 L C 2.288 179.183 176.870 0.043 0.000 1.083 44 L CA 2.722 57.585 54.840 0.038 0.000 0.752 44 L CB -0.959 41.126 42.059 0.043 0.000 0.899 44 L HN 0.325 nan 8.230 nan 0.000 0.433 45 T N -1.073 113.513 114.554 0.054 0.000 2.962 45 T HA -0.143 4.204 4.350 -0.006 0.000 0.270 45 T C 1.727 176.440 174.700 0.023 0.000 1.088 45 T CA 1.488 63.620 62.100 0.052 0.000 1.127 45 T CB -0.625 68.288 68.868 0.074 0.000 0.883 45 T HN 0.704 nan 8.240 nan 0.000 0.493 46 T N 0.369 114.934 114.554 0.019 0.000 2.929 46 T HA -0.077 4.269 4.350 -0.006 0.000 0.271 46 T C 2.051 176.756 174.700 0.008 0.000 1.085 46 T CA 1.456 63.561 62.100 0.008 0.000 1.125 46 T CB -0.281 68.592 68.868 0.008 0.000 0.874 46 T HN 0.511 nan 8.240 nan 0.000 0.494 47 S N -0.240 115.468 115.700 0.014 0.000 2.619 47 S HA 0.249 4.715 4.470 -0.006 0.000 0.238 47 S C 0.860 175.470 174.600 0.016 0.000 1.068 47 S CA -0.679 57.529 58.200 0.013 0.000 0.926 47 S CB 0.073 63.282 63.200 0.014 0.000 0.864 47 S HN 0.521 nan 8.310 nan 0.000 0.493 48 Q N 1.748 121.562 119.800 0.024 0.000 3.075 48 Q HA 0.321 4.657 4.340 -0.006 0.000 0.318 48 Q C -2.385 173.641 176.000 0.044 0.000 0.907 48 Q CA -1.748 54.073 55.803 0.030 0.000 0.882 48 Q CB 1.799 30.557 28.738 0.033 0.000 1.386 48 Q HN 0.365 nan 8.270 nan 0.000 0.408 49 P HA -0.192 nan 4.420 nan 0.000 0.230 49 P C 0.947 178.289 177.300 0.071 0.000 1.158 49 P CA 1.021 64.145 63.100 0.040 0.000 0.769 49 P CB 0.338 32.029 31.700 -0.015 0.000 0.807 50 E N 1.519 121.753 120.200 0.057 0.000 2.418 50 E HA -0.144 4.202 4.350 -0.006 0.000 0.197 50 E C 0.974 177.625 176.600 0.084 0.000 1.026 50 E CA 0.859 57.296 56.400 0.062 0.000 0.862 50 E CB -0.428 29.294 29.700 0.036 0.000 0.799 50 E HN 0.275 nan 8.360 nan 0.000 0.518 51 K N -0.009 120.448 120.400 0.095 0.000 2.387 51 K HA 0.102 4.418 4.320 -0.006 0.000 0.198 51 K C 1.159 177.821 176.600 0.104 0.000 1.022 51 K CA -0.266 56.068 56.287 0.078 0.000 1.128 51 K CB -0.161 32.373 32.500 0.056 0.000 0.853 51 K HN -0.000 nan 8.250 nan 0.000 0.523 52 F N 1.717 121.664 119.950 -0.004 0.000 2.091 52 F HA -0.177 4.349 4.527 -0.002 0.000 0.299 52 F C 2.030 177.826 175.800 -0.008 0.000 1.103 52 F CA 1.985 59.981 58.000 -0.006 0.000 1.228 52 F CB -0.672 38.324 39.000 -0.008 0.000 0.984 52 F HN 0.058 nan 8.300 nan 0.000 0.477 53 G N -0.318 108.382 108.800 -0.166 0.000 2.440 53 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.218 53 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.218 53 G C 1.489 176.254 174.900 -0.225 0.000 1.154 53 G CA 0.803 45.746 45.100 -0.261 0.000 0.767 53 G HN 0.371 nan 8.290 nan 0.000 0.552 54 Q N 0.424 120.149 119.800 -0.124 0.000 2.119 54 Q HA 0.065 4.402 4.340 -0.006 0.000 0.201 54 Q C 2.956 178.894 176.000 -0.104 0.000 0.972 54 Q CA 1.297 57.045 55.803 -0.091 0.000 0.847 54 Q CB -0.690 28.023 28.738 -0.042 0.000 0.903 54 Q HN 0.455 nan 8.270 nan 0.000 0.433 55 A N 0.757 123.508 122.820 -0.114 0.000 1.902 55 A HA -0.149 4.167 4.320 -0.006 0.000 0.217 55 A C 2.129 179.620 177.584 -0.154 0.000 1.181 55 A CA 1.175 53.157 52.037 -0.091 0.000 0.623 55 A CB -0.591 18.393 19.000 -0.028 0.000 0.818 55 A HN 0.311 nan 8.150 nan 0.000 0.443 56 L N -0.074 120.960 121.223 -0.314 0.000 2.056 56 L HA -0.080 4.256 4.340 -0.006 0.000 0.207 56 L C 2.225 178.975 176.870 -0.199 0.000 1.078 56 L CA 1.567 56.208 54.840 -0.332 0.000 0.749 56 L CB -0.433 41.260 42.059 -0.610 0.000 0.901 56 L HN 0.437 nan 8.230 nan 0.000 0.433 57 I N -1.216 119.249 120.570 -0.176 0.000 2.163 57 I HA -0.352 3.814 4.170 -0.006 0.000 0.243 57 I C 2.353 178.422 176.117 -0.081 0.000 1.085 57 I CA 1.372 62.603 61.300 -0.115 0.000 1.347 57 I CB -0.324 37.618 38.000 -0.097 0.000 1.044 57 I HN 0.237 nan 8.210 nan 0.000 0.408 58 L N -0.044 121.138 121.223 -0.068 0.000 2.046 58 L HA -0.268 4.068 4.340 -0.006 0.000 0.208 58 L C 2.687 179.536 176.870 -0.035 0.000 1.077 58 L CA 1.442 56.260 54.840 -0.036 0.000 0.747 58 L CB -0.567 41.481 42.059 -0.017 0.000 0.896 58 L HN 0.353 nan 8.230 nan 0.000 0.432 59 Q N 0.142 119.910 119.800 -0.052 0.000 2.170 59 Q HA -0.199 4.138 4.340 -0.006 0.000 0.203 59 Q C 2.266 178.235 176.000 -0.052 0.000 0.976 59 Q CA 1.277 57.053 55.803 -0.045 0.000 0.858 59 Q CB 0.031 28.739 28.738 -0.050 0.000 0.907 59 Q HN 0.549 nan 8.270 nan 0.000 0.433 60 L N 0.032 121.214 121.223 -0.067 0.000 2.240 60 L HA -0.153 4.184 4.340 -0.006 0.000 0.211 60 L C 2.035 178.864 176.870 -0.069 0.000 1.106 60 L CA -0.063 54.733 54.840 -0.074 0.000 0.793 60 L CB -0.235 41.772 42.059 -0.087 0.000 0.927 60 L HN 0.247 nan 8.230 nan 0.000 0.446 61 L N 0.621 121.814 121.223 -0.050 0.000 1.990 61 L HA -0.160 4.176 4.340 -0.006 0.000 0.213 61 L C -0.344 176.507 176.870 -0.033 0.000 1.072 61 L CA 2.267 57.086 54.840 -0.035 0.000 0.755 61 L CB -2.193 39.861 42.059 -0.009 0.000 0.889 61 L HN 0.193 nan 8.230 nan 0.000 0.432 62 P HA 0.007 nan 4.420 nan 0.000 0.242 62 P C 1.302 178.573 177.300 -0.049 0.000 1.197 62 P CA 0.961 64.052 63.100 -0.014 0.000 0.765 62 P CB -0.246 31.454 31.700 0.001 0.000 0.936 63 G N -0.284 108.467 108.800 -0.081 0.000 2.777 63 G HA2 -0.116 3.840 3.960 -0.006 0.000 0.211 63 G HA3 -0.116 3.840 3.960 -0.006 0.000 0.211 63 G C 1.333 176.120 174.900 -0.188 0.000 1.149 63 G CA 0.772 45.804 45.100 -0.114 0.000 0.785 63 G HN 0.323 nan 8.290 nan 0.000 0.536 64 T N -1.227 113.176 114.554 -0.251 0.000 2.904 64 T HA -0.083 4.263 4.350 -0.006 0.000 0.267 64 T C 2.184 176.479 174.700 -0.675 0.000 1.059 64 T CA 1.262 63.047 62.100 -0.525 0.000 1.137 64 T CB -0.150 68.358 68.868 -0.600 0.000 0.879 64 T HN 0.216 nan 8.240 nan 0.000 0.467 65 Q N 1.588 121.208 119.800 -0.300 0.000 2.096 65 Q HA 0.034 4.371 4.340 -0.006 0.000 0.208 65 Q C 2.653 178.637 176.000 -0.026 0.000 0.993 65 Q CA 2.147 57.916 55.803 -0.057 0.000 0.862 65 Q CB -1.162 27.613 28.738 0.061 0.000 0.915 65 Q HN 0.702 nan 8.270 nan 0.000 0.416 66 G N -0.300 108.462 108.800 -0.063 0.000 2.422 66 G HA2 -0.183 3.773 3.960 -0.006 0.000 0.218 66 G HA3 -0.183 3.773 3.960 -0.006 0.000 0.218 66 G C 1.273 176.177 174.900 0.007 0.000 1.140 66 G CA 0.614 45.706 45.100 -0.013 0.000 0.775 66 G HN 0.254 nan 8.290 nan 0.000 0.545 67 L N -1.009 120.143 121.223 -0.118 0.000 2.056 67 L HA -0.033 4.303 4.340 -0.006 0.000 0.207 67 L C 2.663 179.578 176.870 0.075 0.000 1.078 67 L CA 0.904 55.693 54.840 -0.085 0.000 0.749 67 L CB -0.553 41.361 42.059 -0.241 0.000 0.901 67 L HN 0.263 nan 8.230 nan 0.000 0.433 68 Y N 0.022 120.325 120.300 0.005 0.000 2.128 68 Y HA -0.225 4.322 4.550 -0.006 0.000 0.284 68 Y C 2.661 178.732 175.900 0.285 0.000 1.154 68 Y CA 0.545 58.641 58.100 -0.008 0.000 1.149 68 Y CB -0.715 37.700 38.460 -0.075 0.000 0.976 68 Y HN 0.207 nan 8.280 nan 0.000 0.505 69 G N -0.194 108.838 108.800 0.387 0.000 2.418 69 G HA2 -0.317 3.639 3.960 -0.006 0.000 0.217 69 G HA3 -0.317 3.639 3.960 -0.006 0.000 0.217 69 G C 1.464 176.542 174.900 0.297 0.000 1.158 69 G CA 0.818 46.108 45.100 0.317 0.000 0.771 69 G HN 0.443 nan 8.290 nan 0.000 0.545 70 F N 1.266 121.304 119.950 0.146 0.000 2.134 70 F HA -0.092 4.432 4.527 -0.006 0.000 0.299 70 F C 2.643 178.565 175.800 0.203 0.000 1.097 70 F CA 1.435 59.508 58.000 0.121 0.000 1.264 70 F CB -0.201 38.825 39.000 0.044 0.000 1.001 70 F HN 0.005 nan 8.300 nan 0.000 0.479 71 V N 0.695 120.821 119.914 0.354 0.000 2.343 71 V HA -0.313 3.803 4.120 -0.006 0.000 0.247 71 V C 2.465 178.758 176.094 0.331 0.000 1.051 71 V CA 1.545 64.061 62.300 0.361 0.000 1.036 71 V CB -0.656 31.478 31.823 0.519 0.000 0.654 71 V HN 0.322 nan 8.190 nan 0.000 0.451 72 I N 0.664 121.454 120.570 0.366 0.000 2.179 72 I HA -0.226 3.940 4.170 -0.006 0.000 0.242 72 I C 2.723 178.900 176.117 0.099 0.000 1.088 72 I CA 2.000 63.434 61.300 0.223 0.000 1.357 72 I CB -1.674 36.467 38.000 0.235 0.000 1.051 72 I HN 0.314 nan 8.210 nan 0.000 0.409 73 A N 0.250 123.106 122.820 0.061 0.000 1.908 73 A HA -0.270 4.046 4.320 -0.006 0.000 0.218 73 A C 2.306 179.858 177.584 -0.053 0.000 1.181 73 A CA 1.549 53.573 52.037 -0.021 0.000 0.627 73 A CB -1.077 17.887 19.000 -0.060 0.000 0.818 73 A HN 0.384 nan 8.150 nan 0.000 0.445 74 F N 0.104 119.899 119.950 -0.258 0.000 2.206 74 F HA -0.014 4.509 4.527 -0.006 0.000 0.298 74 F C 1.835 177.625 175.800 -0.017 0.000 1.090 74 F CA 1.243 59.127 58.000 -0.194 0.000 1.323 74 F CB -0.163 38.634 39.000 -0.338 0.000 1.028 74 F HN 0.127 nan 8.300 nan 0.000 0.492 75 L N -0.261 120.979 121.223 0.029 0.000 2.093 75 L HA -0.223 4.114 4.340 -0.006 0.000 0.208 75 L C 2.352 179.124 176.870 -0.165 0.000 1.085 75 L CA 1.243 56.044 54.840 -0.065 0.000 0.755 75 L CB -0.570 41.456 42.059 -0.055 0.000 0.904 75 L HN 0.135 nan 8.230 nan 0.000 0.435 76 I N -1.273 119.200 120.570 -0.162 0.000 2.179 76 I HA -0.327 3.840 4.170 -0.006 0.000 0.242 76 I C 2.436 178.322 176.117 -0.386 0.000 1.088 76 I CA 1.299 62.392 61.300 -0.344 0.000 1.357 76 I CB -0.344 37.459 38.000 -0.327 0.000 1.051 76 I HN 0.139 nan 8.210 nan 0.000 0.409 77 F N 2.456 122.156 119.950 -0.416 0.000 2.065 77 F HA -0.257 4.267 4.527 -0.006 0.000 0.298 77 F C 2.317 177.859 175.800 -0.430 0.000 1.112 77 F CA 2.087 59.837 58.000 -0.417 0.000 1.212 77 F CB -0.395 38.342 39.000 -0.438 0.000 0.975 77 F HN 0.064 nan 8.300 nan 0.000 0.476 78 I N -1.604 118.626 120.570 -0.567 0.000 2.916 78 I HA -0.108 4.059 4.170 -0.006 0.000 0.267 78 I C 0.725 176.613 176.117 -0.381 0.000 1.263 78 I CA 1.536 62.516 61.300 -0.533 0.000 1.471 78 I CB -0.814 36.935 38.000 -0.418 0.000 1.089 78 I HN 0.140 nan 8.210 nan 0.000 0.468 79 N N 0.455 118.945 118.700 -0.349 0.000 2.214 79 N HA 0.306 5.042 4.740 -0.006 0.000 0.214 79 N C 1.432 176.788 175.510 -0.256 0.000 1.132 79 N CA -0.171 52.746 53.050 -0.222 0.000 0.856 79 N CB 0.520 38.956 38.487 -0.084 0.000 1.020 79 N HN 0.292 nan 8.380 nan 0.000 0.509 80 L N 0.044 121.033 121.223 -0.389 0.000 2.027 80 L HA 0.029 4.366 4.340 -0.006 0.000 0.206 80 L C 1.466 178.217 176.870 -0.198 0.000 1.074 80 L CA 1.079 55.713 54.840 -0.344 0.000 0.745 80 L CB -0.862 40.952 42.059 -0.410 0.000 0.898 80 L HN 0.342 nan 8.230 nan 0.000 0.433 81 G N -0.369 108.308 108.800 -0.205 0.000 2.598 81 G HA2 -0.341 3.615 3.960 -0.006 0.000 0.244 81 G HA3 -0.341 3.615 3.960 -0.006 0.000 0.244 81 G C 0.507 175.337 174.900 -0.118 0.000 1.302 81 G CA 0.239 45.260 45.100 -0.131 0.000 0.903 81 G HN 0.418 nan 8.290 nan 0.000 0.575 82 S N -1.328 114.326 115.700 -0.076 0.000 2.628 82 S HA 0.370 4.836 4.470 -0.006 0.000 0.246 82 S C 0.215 174.789 174.600 -0.043 0.000 1.062 82 S CA 1.153 59.316 58.200 -0.061 0.000 1.028 82 S CB 0.760 63.929 63.200 -0.052 0.000 0.985 82 S HN 1.146 nan 8.310 nan 0.000 0.551 83 D N 0.554 120.934 120.400 -0.033 0.000 2.575 83 D HA 0.573 5.210 4.640 -0.006 0.000 0.236 83 D C -1.398 174.899 176.300 -0.004 0.000 1.075 83 D CA -0.414 53.573 54.000 -0.021 0.000 0.860 83 D CB 2.151 42.940 40.800 -0.020 0.000 1.475 83 D HN 0.274 nan 8.370 nan 0.000 0.474 84 M N 2.536 122.141 119.600 0.008 0.000 2.294 84 M HA 0.170 4.646 4.480 -0.006 0.000 0.280 84 M C -0.915 175.412 176.300 0.045 0.000 1.085 84 M CA -0.466 54.860 55.300 0.043 0.000 0.969 84 M CB 1.877 34.523 32.600 0.078 0.000 1.770 84 M HN 0.468 nan 8.290 nan 0.000 0.485 85 S N 2.544 118.269 115.700 0.043 0.000 2.584 85 S HA 0.242 4.708 4.470 -0.006 0.000 0.270 85 S C 0.847 175.491 174.600 0.074 0.000 1.346 85 S CA -0.729 57.493 58.200 0.036 0.000 1.018 85 S CB 1.225 64.431 63.200 0.010 0.000 0.899 85 S HN 0.616 nan 8.310 nan 0.000 0.542 86 V N 2.342 122.301 119.914 0.074 0.000 2.407 86 V HA -0.136 3.980 4.120 -0.006 0.000 0.248 86 V C 2.516 178.612 176.094 0.003 0.000 1.055 86 V CA 1.703 64.069 62.300 0.110 0.000 1.049 86 V CB -0.877 31.012 31.823 0.110 0.000 0.662 86 V HN 0.814 nan 8.190 nan 0.000 0.455 87 V N -0.226 119.672 119.914 -0.026 0.000 2.287 87 V HA -0.389 3.727 4.120 -0.006 0.000 0.248 87 V C 2.425 178.477 176.094 -0.071 0.000 1.053 87 V CA 2.627 64.888 62.300 -0.065 0.000 1.027 87 V CB -0.655 31.133 31.823 -0.059 0.000 0.646 87 V HN 0.636 nan 8.190 nan 0.000 0.447 88 Q N -0.129 119.646 119.800 -0.041 0.000 2.084 88 Q HA -0.143 4.193 4.340 -0.006 0.000 0.202 88 Q C 2.257 178.271 176.000 0.023 0.000 0.978 88 Q CA 1.938 57.695 55.803 -0.077 0.000 0.844 88 Q CB -0.523 28.200 28.738 -0.026 0.000 0.898 88 Q HN 0.649 nan 8.270 nan 0.000 0.426 89 G N 1.112 110.017 108.800 0.176 0.000 2.446 89 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.217 89 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.217 89 G C 1.361 176.397 174.900 0.225 0.000 1.168 89 G CA 0.961 46.258 45.100 0.327 0.000 0.771 89 G HN 0.341 nan 8.290 nan 0.000 0.551 90 L N 0.377 121.596 121.223 -0.008 0.000 2.141 90 L HA -0.052 4.284 4.340 -0.006 0.000 0.209 90 L C 2.673 179.508 176.870 -0.058 0.000 1.094 90 L CA 0.649 55.409 54.840 -0.134 0.000 0.763 90 L CB -0.373 41.516 42.059 -0.284 0.000 0.908 90 L HN 0.122 nan 8.230 nan 0.000 0.437 91 N N 0.017 118.659 118.700 -0.096 0.000 2.166 91 N HA -0.150 4.587 4.740 -0.006 0.000 0.186 91 N C 1.804 177.233 175.510 -0.134 0.000 1.019 91 N CA 1.405 54.358 53.050 -0.161 0.000 0.856 91 N CB -0.329 37.990 38.487 -0.279 0.000 0.993 91 N HN 0.261 nan 8.380 nan 0.000 0.426 92 F N 0.456 120.407 119.950 0.002 0.000 2.146 92 F HA -0.114 4.409 4.527 -0.006 0.000 0.298 92 F C 2.168 177.994 175.800 0.043 0.000 1.096 92 F CA 0.233 58.242 58.000 0.015 0.000 1.275 92 F CB -0.210 38.805 39.000 0.024 0.000 1.008 92 F HN 0.016 nan 8.300 nan 0.000 0.480 93 L N 0.574 121.946 121.223 0.248 0.000 2.017 93 L HA -0.069 4.267 4.340 -0.006 0.000 0.208 93 L C 2.478 179.433 176.870 0.142 0.000 1.073 93 L CA 2.210 57.167 54.840 0.196 0.000 0.745 93 L CB -1.480 40.692 42.059 0.189 0.000 0.894 93 L HN 0.102 nan 8.230 nan 0.000 0.432 94 G N -1.086 107.763 108.800 0.082 0.000 2.442 94 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.219 94 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.219 94 G C 1.595 176.539 174.900 0.074 0.000 1.141 94 G CA 0.889 46.023 45.100 0.058 0.000 0.763 94 G HN 0.664 nan 8.290 nan 0.000 0.554 95 A N 1.104 123.968 122.820 0.073 0.000 1.972 95 A HA -0.005 4.311 4.320 -0.006 0.000 0.219 95 A C 2.692 180.344 177.584 0.113 0.000 1.169 95 A CA 2.419 54.502 52.037 0.077 0.000 0.635 95 A CB -0.567 18.480 19.000 0.078 0.000 0.810 95 A HN 0.773 nan 8.150 nan 0.000 0.446 96 S N -0.309 115.479 115.700 0.146 0.000 2.461 96 S HA 0.032 4.498 4.470 -0.006 0.000 0.228 96 S C 1.790 176.488 174.600 0.164 0.000 1.005 96 S CA 0.925 59.218 58.200 0.154 0.000 0.942 96 S CB -0.609 62.689 63.200 0.164 0.000 0.776 96 S HN 0.466 nan 8.310 nan 0.000 0.514 97 L N 1.318 122.651 121.223 0.185 0.000 2.017 97 L HA 0.026 4.362 4.340 -0.006 0.000 0.208 97 L C -0.525 176.512 176.870 0.278 0.000 1.073 97 L CA 1.164 56.165 54.840 0.268 0.000 0.745 97 L CB -1.913 40.298 42.059 0.254 0.000 0.894 97 L HN 0.257 nan 8.230 nan 0.000 0.432 98 P HA -0.208 nan 4.420 nan 0.000 0.214 98 P C 1.779 179.204 177.300 0.209 0.000 1.163 98 P CA 1.346 64.560 63.100 0.190 0.000 0.883 98 P CB 0.042 31.821 31.700 0.132 0.000 0.788 99 I N -0.496 120.192 120.570 0.197 0.000 2.394 99 I HA -0.139 4.027 4.170 -0.006 0.000 0.251 99 I C 2.012 178.240 176.117 0.184 0.000 1.136 99 I CA 0.914 62.354 61.300 0.234 0.000 1.425 99 I CB -1.312 36.867 38.000 0.299 0.000 1.079 99 I HN -0.176 nan 8.210 nan 0.000 0.425 100 A N -0.041 122.838 122.820 0.098 0.000 1.865 100 A HA -0.225 4.091 4.320 -0.006 0.000 0.217 100 A C 2.142 179.588 177.584 -0.230 0.000 1.191 100 A CA 2.260 54.236 52.037 -0.102 0.000 0.623 100 A CB -1.181 17.628 19.000 -0.318 0.000 0.826 100 A HN 0.443 nan 8.150 nan 0.000 0.444 101 F N -0.087 119.967 119.950 0.174 0.000 2.446 101 F HA -0.003 4.521 4.527 -0.006 0.000 0.292 101 F C 2.829 178.821 175.800 0.320 0.000 1.096 101 F CA 1.232 59.363 58.000 0.219 0.000 1.438 101 F CB -0.393 38.691 39.000 0.140 0.000 1.107 101 F HN 0.325 nan 8.300 nan 0.000 0.546 102 T N -2.225 112.555 114.554 0.376 0.000 2.821 102 T HA -0.058 4.288 4.350 -0.006 0.000 0.267 102 T C 2.330 177.214 174.700 0.307 0.000 1.046 102 T CA 1.216 63.513 62.100 0.329 0.000 1.139 102 T CB -1.114 67.917 68.868 0.272 0.000 0.871 102 T HN 0.270 nan 8.240 nan 0.000 0.454 103 G N 1.757 110.712 108.800 0.259 0.000 2.421 103 G HA2 -0.086 3.870 3.960 -0.006 0.000 0.216 103 G HA3 -0.086 3.870 3.960 -0.006 0.000 0.216 103 G C 1.433 176.430 174.900 0.162 0.000 1.171 103 G CA 0.976 46.205 45.100 0.215 0.000 0.775 103 G HN 0.476 nan 8.290 nan 0.000 0.543 104 L N -0.249 121.057 121.223 0.137 0.000 1.970 104 L HA 0.050 4.386 4.340 -0.006 0.000 0.212 104 L C 2.587 179.433 176.870 -0.040 0.000 1.071 104 L CA 1.879 56.728 54.840 0.015 0.000 0.751 104 L CB -0.782 41.248 42.059 -0.049 0.000 0.889 104 L HN 0.213 nan 8.230 nan 0.000 0.432 105 F N -0.387 119.659 119.950 0.159 0.000 2.206 105 F HA -0.110 4.414 4.527 -0.006 0.000 0.298 105 F C 2.779 178.648 175.800 0.116 0.000 1.090 105 F CA 1.236 59.314 58.000 0.130 0.000 1.323 105 F CB -0.783 38.290 39.000 0.122 0.000 1.028 105 F HN 0.322 nan 8.300 nan 0.000 0.492 106 S N -0.297 115.586 115.700 0.304 0.000 2.406 106 S HA -0.023 4.443 4.470 -0.006 0.000 0.228 106 S C 2.361 177.063 174.600 0.171 0.000 1.020 106 S CA 0.905 59.250 58.200 0.242 0.000 0.965 106 S CB -1.190 62.176 63.200 0.275 0.000 0.798 106 S HN 0.314 nan 8.310 nan 0.000 0.488 107 G N 2.091 110.972 108.800 0.135 0.000 2.421 107 G HA2 -0.083 3.873 3.960 -0.006 0.000 0.216 107 G HA3 -0.083 3.873 3.960 -0.006 0.000 0.216 107 G C 1.407 176.342 174.900 0.060 0.000 1.171 107 G CA 1.034 46.181 45.100 0.078 0.000 0.775 107 G HN 0.563 nan 8.290 nan 0.000 0.543 108 I N 1.327 121.930 120.570 0.054 0.000 2.179 108 I HA -0.142 4.024 4.170 -0.006 0.000 0.242 108 I C 3.295 179.455 176.117 0.071 0.000 1.088 108 I CA 1.032 62.358 61.300 0.044 0.000 1.357 108 I CB -0.218 37.791 38.000 0.016 0.000 1.051 108 I HN 0.238 nan 8.210 nan 0.000 0.409 109 A N -0.102 122.782 122.820 0.107 0.000 1.902 109 A HA -0.285 4.032 4.320 -0.006 0.000 0.217 109 A C 2.310 179.949 177.584 0.092 0.000 1.181 109 A CA 1.835 53.935 52.037 0.105 0.000 0.623 109 A CB -0.704 18.373 19.000 0.129 0.000 0.818 109 A HN 0.502 nan 8.150 nan 0.000 0.443 110 Q N -0.755 119.106 119.800 0.101 0.000 2.119 110 Q HA -0.088 4.248 4.340 -0.006 0.000 0.201 110 Q C 2.038 178.077 176.000 0.065 0.000 0.972 110 Q CA 1.373 57.230 55.803 0.091 0.000 0.847 110 Q CB -0.475 28.319 28.738 0.094 0.000 0.903 110 Q HN 0.606 nan 8.270 nan 0.000 0.433 111 G N 0.809 109.640 108.800 0.051 0.000 2.422 111 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.218 111 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.218 111 G C 1.263 176.185 174.900 0.036 0.000 1.146 111 G CA 0.848 45.969 45.100 0.035 0.000 0.769 111 G HN 0.289 nan 8.290 nan 0.000 0.547 112 K N -0.121 120.304 120.400 0.042 0.000 2.057 112 K HA 0.008 4.324 4.320 -0.006 0.000 0.206 112 K C 2.558 179.180 176.600 0.037 0.000 1.050 112 K CA 1.023 57.331 56.287 0.036 0.000 0.935 112 K CB -0.175 32.346 32.500 0.036 0.000 0.715 112 K HN 0.233 nan 8.250 nan 0.000 0.439 113 V N 1.212 121.156 119.914 0.049 0.000 2.358 113 V HA -0.207 3.909 4.120 -0.006 0.000 0.246 113 V C 2.325 178.463 176.094 0.073 0.000 1.047 113 V CA 1.966 64.302 62.300 0.060 0.000 1.035 113 V CB -0.670 31.206 31.823 0.088 0.000 0.658 113 V HN 0.331 nan 8.190 nan 0.000 0.452 114 A N 0.235 123.093 122.820 0.064 0.000 1.902 114 A HA -0.088 4.228 4.320 -0.006 0.000 0.217 114 A C 2.441 180.050 177.584 0.042 0.000 1.181 114 A CA 2.026 54.095 52.037 0.053 0.000 0.623 114 A CB -0.801 18.219 19.000 0.034 0.000 0.818 114 A HN 0.556 nan 8.150 nan 0.000 0.443 115 A N -0.044 122.797 122.820 0.035 0.000 1.908 115 A HA 0.118 4.435 4.320 -0.006 0.000 0.218 115 A C 2.498 180.102 177.584 0.033 0.000 1.181 115 A CA 2.177 54.231 52.037 0.029 0.000 0.627 115 A CB -1.032 17.983 19.000 0.024 0.000 0.818 115 A HN 1.103 nan 8.150 nan 0.000 0.445 116 A N -0.567 122.275 122.820 0.036 0.000 1.972 116 A HA 0.118 4.434 4.320 -0.006 0.000 0.219 116 A C 2.354 179.973 177.584 0.058 0.000 1.169 116 A CA 1.838 53.896 52.037 0.035 0.000 0.635 116 A CB -1.287 17.723 19.000 0.017 0.000 0.810 116 A HN 0.771 nan 8.150 nan 0.000 0.446 117 G N -0.141 108.707 108.800 0.080 0.000 2.443 117 G HA2 -0.116 3.841 3.960 -0.006 0.000 0.219 117 G HA3 -0.116 3.841 3.960 -0.006 0.000 0.219 117 G C 1.312 176.252 174.900 0.066 0.000 1.131 117 G CA 0.907 46.066 45.100 0.098 0.000 0.775 117 G HN 0.387 nan 8.290 nan 0.000 0.547 118 I N 0.602 121.200 120.570 0.047 0.000 2.335 118 I HA -0.131 4.035 4.170 -0.006 0.000 0.251 118 I C 2.671 178.812 176.117 0.041 0.000 1.129 118 I CA 1.048 62.370 61.300 0.037 0.000 1.402 118 I CB -0.655 37.363 38.000 0.030 0.000 1.069 118 I HN 0.201 nan 8.210 nan 0.000 0.424 119 Q N 0.334 120.160 119.800 0.043 0.000 2.172 119 Q HA -0.023 4.313 4.340 -0.006 0.000 0.200 119 Q C 2.369 178.399 176.000 0.050 0.000 0.964 119 Q CA 1.041 56.868 55.803 0.041 0.000 0.855 119 Q CB -0.099 28.659 28.738 0.033 0.000 0.918 119 Q HN 0.524 nan 8.270 nan 0.000 0.444 120 I N 0.281 120.891 120.570 0.066 0.000 2.179 120 I HA -0.293 3.873 4.170 -0.006 0.000 0.242 120 I C 2.206 178.366 176.117 0.072 0.000 1.088 120 I CA 0.698 62.046 61.300 0.080 0.000 1.357 120 I CB -0.373 37.694 38.000 0.112 0.000 1.051 120 I HN 0.165 nan 8.210 nan 0.000 0.409 121 L N 1.334 122.592 121.223 0.059 0.000 2.042 121 L HA -0.191 4.146 4.340 -0.006 0.000 0.210 121 L C 2.568 179.464 176.870 0.044 0.000 1.076 121 L CA 2.160 57.028 54.840 0.046 0.000 0.749 121 L CB -0.868 41.211 42.059 0.033 0.000 0.893 121 L HN 0.212 nan 8.230 nan 0.000 0.432 122 A N -0.842 122.003 122.820 0.042 0.000 1.883 122 A HA -0.184 4.133 4.320 -0.006 0.000 0.217 122 A C 2.265 179.872 177.584 0.039 0.000 1.186 122 A CA 1.949 54.008 52.037 0.038 0.000 0.624 122 A CB -0.368 18.652 19.000 0.034 0.000 0.822 122 A HN 0.455 nan 8.150 nan 0.000 0.444 123 K N -1.249 119.177 120.400 0.044 0.000 2.276 123 K HA 0.123 4.440 4.320 -0.006 0.000 0.198 123 K C -0.070 176.565 176.600 0.059 0.000 1.052 123 K CA 0.526 56.840 56.287 0.044 0.000 0.984 123 K CB 0.386 32.908 32.500 0.038 0.000 0.836 123 K HN 0.212 nan 8.250 nan 0.000 0.490 124 K N 1.397 121.844 120.400 0.078 0.000 2.954 124 K HA 0.200 4.516 4.320 -0.006 0.000 0.171 124 K C -2.302 174.371 176.600 0.121 0.000 1.079 124 K CA -1.333 55.031 56.287 0.128 0.000 0.908 124 K CB 1.592 34.190 32.500 0.164 0.000 1.142 124 K HN -0.128 nan 8.250 nan 0.000 0.613 125 P HA -0.163 nan 4.420 nan 0.000 0.219 125 P C 0.583 177.885 177.300 0.003 0.000 1.146 125 P CA 1.208 64.329 63.100 0.036 0.000 0.808 125 P CB 0.418 32.131 31.700 0.022 0.000 0.779 126 E N -1.426 118.755 120.200 -0.031 0.000 2.478 126 E HA -0.111 4.235 4.350 -0.006 0.000 0.198 126 E C 1.069 177.488 176.600 -0.302 0.000 1.046 126 E CA 0.447 56.752 56.400 -0.159 0.000 0.870 126 E CB -0.266 29.314 29.700 -0.199 0.000 0.818 126 E HN 0.533 nan 8.360 nan 0.000 0.527 127 H N -1.233 117.834 119.070 -0.005 0.000 2.528 127 H HA 0.308 4.860 4.556 -0.006 0.000 0.282 127 H C 1.469 176.785 175.328 -0.020 0.000 1.097 127 H CA 0.299 56.340 56.048 -0.012 0.000 1.121 127 H CB 0.719 30.482 29.762 0.002 0.000 1.590 127 H HN 0.127 nan 8.280 nan 0.000 0.553 128 A N 0.605 123.455 122.820 0.049 0.000 1.978 128 A HA -0.164 4.152 4.320 -0.006 0.000 0.220 128 A C 2.361 179.943 177.584 -0.004 0.000 1.170 128 A CA 1.927 53.980 52.037 0.027 0.000 0.636 128 A CB -0.638 18.365 19.000 0.004 0.000 0.810 128 A HN 0.252 nan 8.150 nan 0.000 0.448 129 T N -0.020 114.518 114.554 -0.025 0.000 2.803 129 T HA -0.151 4.195 4.350 -0.006 0.000 0.269 129 T C 1.821 176.460 174.700 -0.102 0.000 1.052 129 T CA 1.745 63.812 62.100 -0.054 0.000 1.136 129 T CB -0.206 68.629 68.868 -0.055 0.000 0.864 129 T HN 0.606 nan 8.240 nan 0.000 0.467 130 K N 0.518 120.851 120.400 -0.111 0.000 2.097 130 K HA -0.034 4.282 4.320 -0.006 0.000 0.206 130 K C 2.644 179.010 176.600 -0.390 0.000 1.049 130 K CA 1.204 57.312 56.287 -0.298 0.000 0.933 130 K CB -0.435 31.939 32.500 -0.210 0.000 0.717 130 K HN 0.380 nan 8.250 nan 0.000 0.442 131 G N 1.486 110.239 108.800 -0.079 0.000 2.418 131 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.217 131 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.217 131 G C 1.509 176.434 174.900 0.042 0.000 1.158 131 G CA 0.629 45.778 45.100 0.082 0.000 0.771 131 G HN 0.131 nan 8.290 nan 0.000 0.545 132 I N 0.525 121.082 120.570 -0.021 0.000 2.163 132 I HA -0.182 3.985 4.170 -0.006 0.000 0.243 132 I C 2.664 178.763 176.117 -0.031 0.000 1.085 132 I CA 0.940 62.227 61.300 -0.021 0.000 1.347 132 I CB -0.208 37.769 38.000 -0.038 0.000 1.044 132 I HN 0.154 nan 8.210 nan 0.000 0.408 133 I N 0.048 120.549 120.570 -0.114 0.000 2.179 133 I HA -0.305 3.861 4.170 -0.006 0.000 0.242 133 I C 2.404 178.499 176.117 -0.036 0.000 1.088 133 I CA 1.695 62.918 61.300 -0.127 0.000 1.357 133 I CB -0.425 37.436 38.000 -0.231 0.000 1.051 133 I HN 0.084 nan 8.210 nan 0.000 0.409 134 F N 0.847 120.812 119.950 0.026 0.000 2.091 134 F HA -0.319 4.204 4.527 -0.007 0.000 0.299 134 F C 2.670 178.494 175.800 0.039 0.000 1.103 134 F CA 1.006 59.025 58.000 0.032 0.000 1.228 134 F CB -0.486 38.531 39.000 0.028 0.000 0.984 134 F HN 0.064 nan 8.300 nan 0.000 0.477 135 A N 0.006 122.958 122.820 0.219 0.000 1.930 135 A HA -0.043 4.274 4.320 -0.006 0.000 0.217 135 A C 2.289 179.937 177.584 0.107 0.000 1.175 135 A CA 1.386 53.507 52.037 0.140 0.000 0.627 135 A CB -1.109 17.950 19.000 0.098 0.000 0.815 135 A HN 0.323 nan 8.150 nan 0.000 0.443 136 A N -0.837 122.029 122.820 0.078 0.000 2.019 136 A HA -0.093 4.224 4.320 -0.006 0.000 0.219 136 A C 2.019 179.641 177.584 0.064 0.000 1.164 136 A CA 1.728 53.796 52.037 0.052 0.000 0.644 136 A CB -0.472 18.540 19.000 0.019 0.000 0.805 136 A HN 0.420 nan 8.150 nan 0.000 0.449 137 M N -0.327 119.333 119.600 0.101 0.000 2.358 137 M HA -0.074 4.403 4.480 -0.006 0.000 0.264 137 M C 1.901 178.296 176.300 0.158 0.000 1.064 137 M CA 1.064 56.434 55.300 0.117 0.000 1.093 137 M CB -1.167 31.533 32.600 0.166 0.000 1.401 137 M HN 0.256 nan 8.290 nan 0.000 0.440 138 V N -0.476 119.546 119.914 0.181 0.000 2.871 138 V HA -0.149 3.967 4.120 -0.006 0.000 0.256 138 V C 2.253 178.462 176.094 0.190 0.000 1.082 138 V CA 1.271 63.728 62.300 0.261 0.000 1.105 138 V CB -0.778 31.172 31.823 0.212 0.000 0.713 138 V HN 0.325 nan 8.190 nan 0.000 0.473 139 E N 1.141 121.395 120.200 0.090 0.000 2.130 139 E HA -0.217 4.129 4.350 -0.006 0.000 0.196 139 E C 2.134 178.708 176.600 -0.043 0.000 0.998 139 E CA 1.979 58.418 56.400 0.064 0.000 0.806 139 E CB -0.534 29.199 29.700 0.056 0.000 0.738 139 E HN 0.595 nan 8.360 nan 0.000 0.459 140 T N -0.240 114.169 114.554 -0.241 0.000 2.649 140 T HA -0.257 4.089 4.350 -0.006 0.000 0.268 140 T C 1.398 175.765 174.700 -0.556 0.000 1.036 140 T CA 2.058 63.846 62.100 -0.520 0.000 1.157 140 T CB -0.625 67.699 68.868 -0.907 0.000 0.861 140 T HN 0.374 nan 8.240 nan 0.000 0.445 141 Y N 0.945 121.297 120.300 0.085 0.000 2.337 141 Y HA 0.259 4.805 4.550 -0.006 0.000 0.293 141 Y C 2.683 178.654 175.900 0.118 0.000 1.123 141 Y CA 0.282 58.437 58.100 0.092 0.000 1.201 141 Y CB -0.568 37.948 38.460 0.092 0.000 1.011 141 Y HN 0.200 nan 8.280 nan 0.000 0.545 142 A N 0.547 123.486 122.820 0.198 0.000 1.898 142 A HA -0.121 4.196 4.320 -0.006 0.000 0.216 142 A C 2.154 179.782 177.584 0.072 0.000 1.181 142 A CA 1.474 53.644 52.037 0.221 0.000 0.620 142 A CB -0.947 18.255 19.000 0.336 0.000 0.819 142 A HN 0.475 nan 8.150 nan 0.000 0.442 143 I N -0.216 120.325 120.570 -0.049 0.000 2.226 143 I HA -0.255 3.911 4.170 -0.006 0.000 0.245 143 I C 2.329 178.431 176.117 -0.025 0.000 1.100 143 I CA 1.066 62.266 61.300 -0.167 0.000 1.374 143 I CB -0.316 37.591 38.000 -0.154 0.000 1.057 143 I HN 0.293 nan 8.210 nan 0.000 0.413 144 L N 0.273 121.494 121.223 -0.003 0.000 2.046 144 L HA -0.139 4.197 4.340 -0.006 0.000 0.208 144 L C 2.685 179.603 176.870 0.080 0.000 1.077 144 L CA 1.576 56.439 54.840 0.037 0.000 0.747 144 L CB -1.211 40.885 42.059 0.061 0.000 0.896 144 L HN 0.325 nan 8.230 nan 0.000 0.432 145 G N -0.327 108.548 108.800 0.125 0.000 2.418 145 G HA2 -0.322 3.634 3.960 -0.006 0.000 0.217 145 G HA3 -0.322 3.634 3.960 -0.006 0.000 0.217 145 G C 1.483 176.475 174.900 0.154 0.000 1.158 145 G CA 0.514 45.706 45.100 0.153 0.000 0.771 145 G HN 0.283 nan 8.290 nan 0.000 0.545 146 F N 1.373 121.313 119.950 -0.016 0.000 2.102 146 F HA -0.096 4.427 4.527 -0.006 0.000 0.298 146 F C 2.663 178.481 175.800 0.029 0.000 1.105 146 F CA 1.437 59.415 58.000 -0.037 0.000 1.239 146 F CB -0.366 38.444 39.000 -0.318 0.000 0.991 146 F HN 0.007 nan 8.300 nan 0.000 0.474 147 V N 0.687 120.560 119.914 -0.068 0.000 2.295 147 V HA -0.307 3.809 4.120 -0.006 0.000 0.246 147 V C 2.501 178.564 176.094 -0.051 0.000 1.049 147 V CA 1.611 63.837 62.300 -0.123 0.000 1.024 147 V CB -0.656 31.142 31.823 -0.042 0.000 0.648 147 V HN 0.310 nan 8.190 nan 0.000 0.447 148 I N 0.028 120.595 120.570 -0.005 0.000 2.179 148 I HA -0.186 3.980 4.170 -0.006 0.000 0.242 148 I C 2.615 178.739 176.117 0.011 0.000 1.088 148 I CA 1.612 62.922 61.300 0.017 0.000 1.357 148 I CB -1.409 36.614 38.000 0.038 0.000 1.051 148 I HN 0.280 nan 8.210 nan 0.000 0.409 149 S N 0.709 116.412 115.700 0.006 0.000 2.359 149 S HA -0.210 4.256 4.470 -0.006 0.000 0.224 149 S C 1.970 176.544 174.600 -0.043 0.000 1.035 149 S CA 1.335 59.538 58.200 0.005 0.000 1.018 149 S CB -0.541 62.684 63.200 0.041 0.000 0.876 149 S HN 0.391 nan 8.310 nan 0.000 0.448 150 F N 1.998 121.765 119.950 -0.305 0.000 2.095 150 F HA -0.123 4.400 4.527 -0.006 0.000 0.298 150 F C 1.887 177.596 175.800 -0.152 0.000 1.104 150 F CA 1.382 59.193 58.000 -0.316 0.000 1.232 150 F CB -0.274 38.400 39.000 -0.545 0.000 0.987 150 F HN 0.109 nan 8.300 nan 0.000 0.475 151 L N -0.391 120.895 121.223 0.105 0.000 2.046 151 L HA -0.245 4.091 4.340 -0.006 0.000 0.208 151 L C 2.399 179.246 176.870 -0.038 0.000 1.077 151 L CA 1.116 55.988 54.840 0.053 0.000 0.747 151 L CB -0.684 41.406 42.059 0.053 0.000 0.896 151 L HN 0.230 nan 8.230 nan 0.000 0.432 152 L N -1.278 119.920 121.223 -0.043 0.000 2.109 152 L HA -0.153 4.183 4.340 -0.006 0.000 0.207 152 L C 2.476 179.286 176.870 -0.100 0.000 1.086 152 L CA 0.560 55.362 54.840 -0.064 0.000 0.760 152 L CB -0.340 41.700 42.059 -0.032 0.000 0.910 152 L HN 0.044 nan 8.230 nan 0.000 0.437 153 V N 0.199 120.066 119.914 -0.079 0.000 2.295 153 V HA -0.288 3.828 4.120 -0.006 0.000 0.246 153 V C 2.348 178.402 176.094 -0.067 0.000 1.049 153 V CA 1.605 63.902 62.300 -0.005 0.000 1.024 153 V CB -0.349 31.459 31.823 -0.025 0.000 0.648 153 V HN 0.359 nan 8.190 nan 0.000 0.447 154 L N 0.028 121.144 121.223 -0.178 0.000 2.191 154 L HA -0.143 4.194 4.340 -0.006 0.000 0.212 154 L C 2.196 178.997 176.870 -0.116 0.000 1.103 154 L CA 1.349 56.098 54.840 -0.152 0.000 0.769 154 L CB -0.554 41.401 42.059 -0.172 0.000 0.908 154 L HN 0.431 nan 8.230 nan 0.000 0.438 155 N N -0.156 118.463 118.700 -0.134 0.000 2.373 155 N HA 0.071 4.807 4.740 -0.006 0.000 0.181 155 N C 0.860 176.244 175.510 -0.211 0.000 1.082 155 N CA 0.204 53.172 53.050 -0.135 0.000 0.885 155 N CB 0.497 38.923 38.487 -0.103 0.000 0.977 155 N HN 0.191 nan 8.380 nan 0.000 0.462 156 A N 0.000 122.607 122.820 -0.356 0.000 2.254 156 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 156 A CA 0.000 51.674 52.037 -0.604 0.000 0.836 156 A CB 0.000 18.153 19.000 -1.411 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486