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 2db4_1_E DATA FIRST_RESID 1 DATA SEQUENCE MMDYLITQNG GMVFAVLAMA TATIFSGIGS AKGVGMTGEA AAALTTSQPE DATA SEQUENCE KFGQALILQL LPGTQGLYGF VIAFLIFINL GSDMSVVQGL NFLGASLPIA DATA SEQUENCE FTGLFSGIAQ GKVAAAGIQI LAKKPEHATK GIIFAAMVXT 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 0.000 176.422 176.300 0.203 0.000 1.140 1 M CA 0.000 55.387 55.300 0.146 0.000 0.988 1 M CB 0.000 32.660 32.600 0.099 0.000 1.302 2 M N 1.620 121.311 119.600 0.153 0.000 2.086 2 M HA -0.028 4.451 4.480 -0.000 0.000 0.261 2 M C 1.495 177.873 176.300 0.131 0.000 1.067 2 M CA 2.737 58.129 55.300 0.153 0.000 1.116 2 M CB -0.711 31.963 32.600 0.123 0.000 1.348 2 M HN 0.592 nan 8.290 nan 0.000 0.407 3 D N -1.660 118.809 120.400 0.116 0.000 2.149 3 D HA -0.250 4.389 4.640 -0.000 0.000 0.198 3 D C 1.942 178.312 176.300 0.117 0.000 0.990 3 D CA 1.353 55.411 54.000 0.097 0.000 0.839 3 D CB -0.228 40.623 40.800 0.085 0.000 0.948 3 D HN 0.524 nan 8.370 nan 0.000 0.460 4 Y N 0.674 120.994 120.300 0.033 0.000 2.163 4 Y HA -0.067 4.483 4.550 -0.000 0.000 0.288 4 Y C 1.802 177.720 175.900 0.030 0.000 1.136 4 Y CA 1.395 59.510 58.100 0.025 0.000 1.147 4 Y CB -0.353 38.117 38.460 0.016 0.000 0.987 4 Y HN 0.013 nan 8.280 nan 0.000 0.509 5 L N -0.404 120.758 121.223 -0.101 0.000 2.093 5 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 5 L C 2.401 179.219 176.870 -0.087 0.000 1.085 5 L CA 1.320 56.060 54.840 -0.166 0.000 0.755 5 L CB -0.530 41.550 42.059 0.035 0.000 0.904 5 L HN 0.272 nan 8.230 nan 0.000 0.435 6 I N -0.186 120.380 120.570 -0.007 0.000 2.163 6 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 6 I C 2.700 178.797 176.117 -0.034 0.000 1.081 6 I CA 2.023 63.326 61.300 0.005 0.000 1.353 6 I CB -0.447 37.571 38.000 0.030 0.000 1.054 6 I HN 0.380 nan 8.210 nan 0.000 0.407 7 T N -2.165 112.362 114.554 -0.045 0.000 2.985 7 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 7 T C 1.501 176.150 174.700 -0.084 0.000 1.076 7 T CA 0.666 62.741 62.100 -0.041 0.000 1.135 7 T CB -0.063 68.803 68.868 -0.002 0.000 0.890 7 T HN 0.212 nan 8.240 nan 0.000 0.480 8 Q N 1.022 120.709 119.800 -0.189 0.000 2.204 8 Q HA 0.277 4.617 4.340 -0.000 0.000 0.209 8 Q C -0.261 175.626 176.000 -0.189 0.000 0.861 8 Q CA -0.202 55.466 55.803 -0.225 0.000 0.971 8 Q CB -0.226 28.253 28.738 -0.431 0.000 1.095 8 Q HN 0.577 nan 8.270 nan 0.000 0.486 9 N N 0.716 119.339 118.700 -0.127 0.000 2.705 9 N HA -0.177 4.563 4.740 -0.000 0.000 0.255 9 N C 0.561 176.017 175.510 -0.090 0.000 1.008 9 N CA 0.875 53.879 53.050 -0.076 0.000 0.742 9 N CB -1.004 37.455 38.487 -0.047 0.000 0.906 9 N HN 0.470 nan 8.380 nan 0.000 0.541 10 G N -1.031 107.690 108.800 -0.132 0.000 3.379 10 G HA2 0.256 4.216 3.960 -0.000 0.000 0.253 10 G HA3 0.256 4.216 3.960 -0.000 0.000 0.253 10 G C 1.376 176.249 174.900 -0.045 0.000 1.262 10 G CA 0.120 45.140 45.100 -0.133 0.000 0.959 10 G HN 0.500 nan 8.290 nan 0.000 0.524 11 G N 0.802 109.632 108.800 0.050 0.000 2.470 11 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 11 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 11 G C 1.572 176.555 174.900 0.139 0.000 1.121 11 G CA 1.131 46.342 45.100 0.185 0.000 0.766 11 G HN 0.467 nan 8.290 nan 0.000 0.553 12 M N 0.895 120.514 119.600 0.031 0.000 2.144 12 M HA -0.078 4.402 4.480 -0.000 0.000 0.260 12 M C 2.342 178.618 176.300 -0.039 0.000 1.067 12 M CA 1.366 56.662 55.300 -0.006 0.000 1.095 12 M CB -0.428 32.150 32.600 -0.037 0.000 1.365 12 M HN 0.013 nan 8.290 nan 0.000 0.406 13 V N -0.098 119.735 119.914 -0.135 0.000 2.490 13 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 13 V C 2.063 178.015 176.094 -0.237 0.000 1.061 13 V CA 1.900 64.055 62.300 -0.241 0.000 1.064 13 V CB -1.059 30.528 31.823 -0.393 0.000 0.670 13 V HN 0.479 nan 8.190 nan 0.000 0.461 14 F N 0.322 120.305 119.950 0.054 0.000 2.293 14 F HA 0.079 4.605 4.527 -0.000 0.000 0.297 14 F C 2.408 178.260 175.800 0.087 0.000 1.089 14 F CA 0.859 58.904 58.000 0.075 0.000 1.377 14 F CB -0.503 38.546 39.000 0.082 0.000 1.051 14 F HN 0.088 nan 8.300 nan 0.000 0.511 15 A N -0.034 122.917 122.820 0.219 0.000 1.969 15 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 15 A C 2.263 179.850 177.584 0.005 0.000 1.169 15 A CA 1.473 53.558 52.037 0.080 0.000 0.635 15 A CB -1.037 17.913 19.000 -0.083 0.000 0.810 15 A HN 0.168 nan 8.150 nan 0.000 0.445 16 V N 0.201 120.122 119.914 0.011 0.000 2.307 16 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 16 V C 2.527 178.646 176.094 0.042 0.000 1.045 16 V CA 1.800 64.105 62.300 0.009 0.000 1.024 16 V CB -0.744 31.075 31.823 -0.007 0.000 0.651 16 V HN 0.571 nan 8.190 nan 0.000 0.449 17 L N 0.030 121.297 121.223 0.074 0.000 2.079 17 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 17 L C 2.722 179.680 176.870 0.147 0.000 1.081 17 L CA 1.538 56.450 54.840 0.120 0.000 0.752 17 L CB -0.785 41.381 42.059 0.177 0.000 0.896 17 L HN 0.396 nan 8.230 nan 0.000 0.433 18 A N -0.111 122.800 122.820 0.153 0.000 1.877 18 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 18 A C 2.291 179.941 177.584 0.110 0.000 1.186 18 A CA 1.733 53.864 52.037 0.156 0.000 0.620 18 A CB -0.448 18.661 19.000 0.181 0.000 0.822 18 A HN 0.320 nan 8.150 nan 0.000 0.443 19 M N -0.546 119.089 119.600 0.058 0.000 2.117 19 M HA -0.162 4.318 4.480 -0.000 0.000 0.262 19 M C 2.549 178.876 176.300 0.045 0.000 1.065 19 M CA 1.462 56.781 55.300 0.032 0.000 1.114 19 M CB -0.450 32.148 32.600 -0.003 0.000 1.361 19 M HN 0.497 nan 8.290 nan 0.000 0.408 20 A N -0.030 122.819 122.820 0.049 0.000 1.877 20 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 20 A C 2.197 179.812 177.584 0.052 0.000 1.186 20 A CA 2.340 54.399 52.037 0.036 0.000 0.620 20 A CB -1.240 17.782 19.000 0.037 0.000 0.822 20 A HN 0.455 nan 8.150 nan 0.000 0.443 21 T N 0.391 115.027 114.554 0.136 0.000 2.684 21 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 21 T C 2.231 177.054 174.700 0.205 0.000 1.036 21 T CA 1.834 64.087 62.100 0.256 0.000 1.148 21 T CB -0.551 68.496 68.868 0.298 0.000 0.863 21 T HN 0.621 nan 8.240 nan 0.000 0.436 22 A N 1.258 124.164 122.820 0.144 0.000 1.908 22 A HA -0.150 4.169 4.320 -0.000 0.000 0.218 22 A C 2.566 180.219 177.584 0.115 0.000 1.181 22 A CA 2.228 54.344 52.037 0.132 0.000 0.627 22 A CB -1.242 17.840 19.000 0.136 0.000 0.818 22 A HN 0.504 nan 8.150 nan 0.000 0.445 23 T N 0.132 114.736 114.554 0.083 0.000 2.732 23 T HA -0.038 4.312 4.350 -0.000 0.000 0.261 23 T C 1.857 176.555 174.700 -0.002 0.000 1.040 23 T CA 1.442 63.587 62.100 0.075 0.000 1.145 23 T CB -0.381 68.529 68.868 0.071 0.000 0.866 23 T HN 0.395 nan 8.240 nan 0.000 0.427 24 I N 0.146 120.652 120.570 -0.107 0.000 2.113 24 I HA -0.129 4.041 4.170 -0.000 0.000 0.238 24 I C 2.067 177.981 176.117 -0.339 0.000 1.070 24 I CA 1.644 62.765 61.300 -0.299 0.000 1.332 24 I CB -0.385 37.289 38.000 -0.544 0.000 1.044 24 I HN 0.164 nan 8.210 nan 0.000 0.402 25 F N 0.755 120.622 119.950 -0.138 0.000 2.206 25 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 25 F C 2.915 178.625 175.800 -0.151 0.000 1.090 25 F CA 1.336 59.202 58.000 -0.224 0.000 1.323 25 F CB -0.653 38.017 39.000 -0.549 0.000 1.028 25 F HN 0.123 nan 8.300 nan 0.000 0.492 26 S N -0.085 115.655 115.700 0.066 0.000 2.368 26 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 26 S C 2.377 177.004 174.600 0.045 0.000 1.029 26 S CA 1.007 59.255 58.200 0.080 0.000 0.988 26 S CB -1.369 61.912 63.200 0.135 0.000 0.838 26 S HN 0.334 nan 8.310 nan 0.000 0.462 27 G N 1.933 110.742 108.800 0.014 0.000 2.418 27 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.217 27 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.217 27 G C 1.425 176.305 174.900 -0.033 0.000 1.158 27 G CA 0.955 46.047 45.100 -0.014 0.000 0.771 27 G HN 0.563 nan 8.290 nan 0.000 0.545 28 I N 1.216 121.755 120.570 -0.052 0.000 2.226 28 I HA -0.085 4.085 4.170 -0.000 0.000 0.245 28 I C 3.088 179.188 176.117 -0.028 0.000 1.100 28 I CA 0.981 62.251 61.300 -0.051 0.000 1.374 28 I CB -0.467 37.495 38.000 -0.064 0.000 1.057 28 I HN 0.245 nan 8.210 nan 0.000 0.413 29 G N -0.080 108.712 108.800 -0.013 0.000 2.446 29 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 29 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 29 G C 1.780 176.685 174.900 0.009 0.000 1.168 29 G CA 1.029 46.127 45.100 -0.004 0.000 0.771 29 G HN 0.337 nan 8.290 nan 0.000 0.551 30 S N 0.868 116.575 115.700 0.010 0.000 2.355 30 S HA 0.029 4.499 4.470 -0.000 0.000 0.222 30 S C 2.814 177.407 174.600 -0.013 0.000 1.031 30 S CA 1.177 59.377 58.200 0.000 0.000 0.993 30 S CB -0.398 62.795 63.200 -0.012 0.000 0.859 30 S HN 0.588 nan 8.310 nan 0.000 0.453 31 A N 1.662 124.470 122.820 -0.021 0.000 1.908 31 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 31 A C 2.052 179.627 177.584 -0.016 0.000 1.181 31 A CA 1.579 53.601 52.037 -0.025 0.000 0.627 31 A CB -0.423 18.558 19.000 -0.032 0.000 0.818 31 A HN 0.440 nan 8.150 nan 0.000 0.445 32 K N -1.049 119.343 120.400 -0.013 0.000 2.057 32 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 32 K C 2.189 178.790 176.600 0.002 0.000 1.050 32 K CA 1.029 57.312 56.287 -0.006 0.000 0.935 32 K CB -0.401 32.093 32.500 -0.009 0.000 0.715 32 K HN 0.463 nan 8.250 nan 0.000 0.439 33 G N 0.783 109.586 108.800 0.006 0.000 2.404 33 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 33 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 33 G C 1.564 176.469 174.900 0.007 0.000 1.174 33 G CA 0.523 45.632 45.100 0.015 0.000 0.780 33 G HN 0.075 nan 8.290 nan 0.000 0.537 34 V N 1.633 121.545 119.914 -0.003 0.000 2.407 34 V HA -0.060 4.060 4.120 -0.000 0.000 0.248 34 V C 3.120 179.210 176.094 -0.007 0.000 1.055 34 V CA 1.945 64.238 62.300 -0.011 0.000 1.049 34 V CB -0.984 30.825 31.823 -0.024 0.000 0.662 34 V HN 0.434 nan 8.190 nan 0.000 0.455 35 G N -0.586 108.210 108.800 -0.006 0.000 2.480 35 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.216 35 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.216 35 G C 1.658 176.561 174.900 0.004 0.000 1.200 35 G CA 1.295 46.394 45.100 -0.002 0.000 0.782 35 G HN 0.444 nan 8.290 nan 0.000 0.554 36 M N 0.622 120.226 119.600 0.007 0.000 2.108 36 M HA -0.099 4.381 4.480 -0.000 0.000 0.261 36 M C 2.475 178.783 176.300 0.013 0.000 1.066 36 M CA 2.142 57.449 55.300 0.012 0.000 1.107 36 M CB -0.367 32.242 32.600 0.015 0.000 1.356 36 M HN 0.232 nan 8.290 nan 0.000 0.406 37 T N 0.005 114.566 114.554 0.011 0.000 2.904 37 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 37 T C 1.681 176.386 174.700 0.007 0.000 1.059 37 T CA 1.256 63.362 62.100 0.010 0.000 1.137 37 T CB -0.776 68.096 68.868 0.006 0.000 0.879 37 T HN 0.684 nan 8.240 nan 0.000 0.467 38 G N 1.500 110.304 108.800 0.006 0.000 2.422 38 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 38 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 38 G C 1.443 176.355 174.900 0.021 0.000 1.146 38 G CA 0.611 45.718 45.100 0.012 0.000 0.769 38 G HN 0.512 nan 8.290 nan 0.000 0.547 39 E N 0.511 120.722 120.200 0.017 0.000 2.077 39 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 39 E C 2.930 179.543 176.600 0.022 0.000 0.989 39 E CA 0.821 57.232 56.400 0.019 0.000 0.800 39 E CB -0.183 29.526 29.700 0.015 0.000 0.746 39 E HN 0.415 nan 8.360 nan 0.000 0.452 40 A N 1.440 124.272 122.820 0.020 0.000 1.898 40 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 40 A C 2.382 179.982 177.584 0.027 0.000 1.181 40 A CA 1.549 53.600 52.037 0.022 0.000 0.620 40 A CB -0.566 18.447 19.000 0.021 0.000 0.819 40 A HN 0.284 nan 8.150 nan 0.000 0.442 41 A N -0.119 122.717 122.820 0.026 0.000 1.933 41 A HA 0.182 4.502 4.320 -0.000 0.000 0.218 41 A C 2.477 180.096 177.584 0.059 0.000 1.175 41 A CA 1.983 54.041 52.037 0.035 0.000 0.628 41 A CB -0.924 18.087 19.000 0.019 0.000 0.814 41 A HN 1.002 nan 8.150 nan 0.000 0.444 42 A N -0.143 122.710 122.820 0.055 0.000 1.898 42 A HA 0.196 4.516 4.320 -0.000 0.000 0.216 42 A C 2.488 180.099 177.584 0.044 0.000 1.181 42 A CA 1.945 54.016 52.037 0.058 0.000 0.620 42 A CB -0.962 18.065 19.000 0.044 0.000 0.819 42 A HN 1.027 nan 8.150 nan 0.000 0.442 43 A N -0.488 122.353 122.820 0.034 0.000 1.933 43 A HA -0.024 4.295 4.320 -0.000 0.000 0.218 43 A C 2.116 179.719 177.584 0.031 0.000 1.175 43 A CA 1.699 53.753 52.037 0.028 0.000 0.628 43 A CB -0.572 18.442 19.000 0.023 0.000 0.814 43 A HN 0.712 nan 8.150 nan 0.000 0.444 44 L N -0.242 121.003 121.223 0.037 0.000 2.093 44 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 44 L C 2.282 179.180 176.870 0.047 0.000 1.085 44 L CA 2.738 57.602 54.840 0.040 0.000 0.755 44 L CB -0.998 41.086 42.059 0.042 0.000 0.904 44 L HN 0.325 nan 8.230 nan 0.000 0.435 45 T N -1.121 113.469 114.554 0.061 0.000 2.962 45 T HA -0.140 4.209 4.350 -0.000 0.000 0.270 45 T C 1.734 176.455 174.700 0.036 0.000 1.088 45 T CA 1.448 63.589 62.100 0.068 0.000 1.127 45 T CB -0.651 68.280 68.868 0.104 0.000 0.883 45 T HN 0.701 nan 8.240 nan 0.000 0.493 46 T N 0.406 114.977 114.554 0.028 0.000 2.929 46 T HA -0.080 4.270 4.350 -0.000 0.000 0.271 46 T C 2.089 176.797 174.700 0.014 0.000 1.085 46 T CA 1.478 63.588 62.100 0.016 0.000 1.125 46 T CB -0.280 68.596 68.868 0.014 0.000 0.874 46 T HN 0.510 nan 8.240 nan 0.000 0.494 47 S N -0.103 115.609 115.700 0.019 0.000 2.670 47 S HA 0.254 4.724 4.470 -0.000 0.000 0.241 47 S C 0.887 175.499 174.600 0.020 0.000 1.077 47 S CA -0.665 57.545 58.200 0.017 0.000 0.899 47 S CB 0.022 63.232 63.200 0.017 0.000 0.835 47 S HN 0.526 nan 8.310 nan 0.000 0.481 48 Q N 1.901 121.719 119.800 0.029 0.000 2.943 48 Q HA 0.363 4.702 4.340 -0.000 0.000 0.327 48 Q C -2.313 173.716 176.000 0.048 0.000 0.937 48 Q CA -1.911 53.912 55.803 0.034 0.000 0.914 48 Q CB 1.757 30.516 28.738 0.034 0.000 1.339 48 Q HN 0.368 nan 8.270 nan 0.000 0.417 49 P HA -0.202 nan 4.420 nan 0.000 0.226 49 P C 0.900 178.247 177.300 0.078 0.000 1.153 49 P CA 1.050 64.181 63.100 0.052 0.000 0.777 49 P CB 0.365 32.066 31.700 0.003 0.000 0.794 50 E N 1.527 121.762 120.200 0.058 0.000 2.409 50 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 50 E C 0.913 177.563 176.600 0.084 0.000 1.024 50 E CA 0.892 57.330 56.400 0.062 0.000 0.861 50 E CB -0.510 29.212 29.700 0.036 0.000 0.788 50 E HN 0.288 nan 8.360 nan 0.000 0.521 51 K N 0.104 120.560 120.400 0.093 0.000 2.446 51 K HA 0.110 4.430 4.320 -0.000 0.000 0.203 51 K C 1.028 177.687 176.600 0.099 0.000 1.027 51 K CA -0.332 56.001 56.287 0.075 0.000 1.166 51 K CB -0.171 32.359 32.500 0.051 0.000 0.869 51 K HN 0.005 nan 8.250 nan 0.000 0.504 52 F N 1.566 121.514 119.950 -0.003 0.000 2.095 52 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 52 F C 2.019 177.815 175.800 -0.007 0.000 1.104 52 F CA 1.987 59.984 58.000 -0.005 0.000 1.232 52 F CB -0.597 38.399 39.000 -0.007 0.000 0.987 52 F HN 0.071 nan 8.300 nan 0.000 0.475 53 G N -0.297 108.428 108.800 -0.125 0.000 2.446 53 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 53 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 53 G C 1.515 176.285 174.900 -0.217 0.000 1.168 53 G CA 0.755 45.719 45.100 -0.226 0.000 0.771 53 G HN 0.376 nan 8.290 nan 0.000 0.551 54 Q N 0.309 120.036 119.800 -0.121 0.000 2.119 54 Q HA 0.044 4.384 4.340 -0.000 0.000 0.201 54 Q C 2.976 178.909 176.000 -0.113 0.000 0.972 54 Q CA 1.253 57.000 55.803 -0.093 0.000 0.847 54 Q CB -0.489 28.222 28.738 -0.044 0.000 0.903 54 Q HN 0.462 nan 8.270 nan 0.000 0.433 55 A N 0.740 123.481 122.820 -0.132 0.000 1.930 55 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 55 A C 2.100 179.573 177.584 -0.185 0.000 1.175 55 A CA 1.109 53.075 52.037 -0.117 0.000 0.627 55 A CB -0.533 18.430 19.000 -0.062 0.000 0.815 55 A HN 0.319 nan 8.150 nan 0.000 0.443 56 L N -0.071 120.938 121.223 -0.358 0.000 2.093 56 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 56 L C 2.182 178.926 176.870 -0.210 0.000 1.085 56 L CA 1.529 56.151 54.840 -0.362 0.000 0.755 56 L CB -0.424 41.253 42.059 -0.636 0.000 0.904 56 L HN 0.430 nan 8.230 nan 0.000 0.435 57 I N -1.141 119.319 120.570 -0.183 0.000 2.179 57 I HA -0.344 3.826 4.170 -0.000 0.000 0.242 57 I C 2.378 178.446 176.117 -0.082 0.000 1.088 57 I CA 1.395 62.625 61.300 -0.117 0.000 1.357 57 I CB -0.325 37.617 38.000 -0.098 0.000 1.051 57 I HN 0.242 nan 8.210 nan 0.000 0.409 58 L N 0.078 121.258 121.223 -0.071 0.000 2.042 58 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 58 L C 2.706 179.555 176.870 -0.035 0.000 1.076 58 L CA 1.443 56.260 54.840 -0.038 0.000 0.749 58 L CB -0.544 41.502 42.059 -0.021 0.000 0.893 58 L HN 0.360 nan 8.230 nan 0.000 0.432 59 Q N 0.141 119.908 119.800 -0.054 0.000 2.124 59 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 59 Q C 2.220 178.194 176.000 -0.044 0.000 0.977 59 Q CA 1.386 57.163 55.803 -0.044 0.000 0.850 59 Q CB 0.008 28.713 28.738 -0.055 0.000 0.901 59 Q HN 0.552 nan 8.270 nan 0.000 0.429 60 L N 0.137 121.325 121.223 -0.059 0.000 2.395 60 L HA -0.118 4.221 4.340 -0.000 0.000 0.218 60 L C 2.047 178.888 176.870 -0.049 0.000 1.130 60 L CA -0.180 54.623 54.840 -0.061 0.000 0.826 60 L CB -0.193 41.820 42.059 -0.077 0.000 0.941 60 L HN 0.253 nan 8.230 nan 0.000 0.451 61 L N 0.886 122.088 121.223 -0.033 0.000 2.013 61 L HA -0.147 4.192 4.340 -0.000 0.000 0.212 61 L C -0.486 176.383 176.870 -0.002 0.000 1.073 61 L CA 2.216 57.047 54.840 -0.015 0.000 0.753 61 L CB -1.832 40.228 42.059 0.002 0.000 0.890 61 L HN 0.184 nan 8.230 nan 0.000 0.432 62 P HA 0.038 nan 4.420 nan 0.000 0.258 62 P C 1.136 178.435 177.300 -0.001 0.000 1.319 62 P CA 0.753 63.864 63.100 0.019 0.000 0.785 62 P CB -0.390 31.324 31.700 0.023 0.000 1.252 63 G N -0.393 108.388 108.800 -0.032 0.000 2.838 63 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.210 63 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.210 63 G C 1.296 176.133 174.900 -0.104 0.000 1.153 63 G CA 0.600 45.663 45.100 -0.063 0.000 0.778 63 G HN 0.341 nan 8.290 nan 0.000 0.539 64 T N -1.623 112.859 114.554 -0.120 0.000 3.014 64 T HA -0.005 4.345 4.350 -0.000 0.000 0.263 64 T C 2.147 176.695 174.700 -0.254 0.000 1.078 64 T CA 0.962 62.888 62.100 -0.290 0.000 1.135 64 T CB -0.043 68.608 68.868 -0.361 0.000 0.895 64 T HN 0.188 nan 8.240 nan 0.000 0.480 65 Q N 1.657 121.473 119.800 0.026 0.000 2.062 65 Q HA 0.029 4.368 4.340 -0.000 0.000 0.209 65 Q C 2.626 178.699 176.000 0.122 0.000 0.996 65 Q CA 2.217 58.128 55.803 0.180 0.000 0.859 65 Q CB -1.138 27.691 28.738 0.151 0.000 0.920 65 Q HN 0.691 nan 8.270 nan 0.000 0.415 66 G N -0.249 108.571 108.800 0.033 0.000 2.432 66 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 66 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 66 G C 1.262 176.183 174.900 0.035 0.000 1.135 66 G CA 0.634 45.753 45.100 0.033 0.000 0.767 66 G HN 0.240 nan 8.290 nan 0.000 0.550 67 L N -1.148 120.025 121.223 -0.084 0.000 2.044 67 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 67 L C 2.637 179.498 176.870 -0.014 0.000 1.075 67 L CA 0.855 55.625 54.840 -0.117 0.000 0.747 67 L CB -0.604 41.273 42.059 -0.304 0.000 0.903 67 L HN 0.218 nan 8.230 nan 0.000 0.435 68 Y N 0.386 120.679 120.300 -0.012 0.000 2.114 68 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 68 Y C 2.684 178.746 175.900 0.271 0.000 1.165 68 Y CA 0.969 59.048 58.100 -0.034 0.000 1.148 68 Y CB -0.836 37.561 38.460 -0.104 0.000 0.972 68 Y HN 0.190 nan 8.280 nan 0.000 0.504 69 G N -0.402 108.630 108.800 0.387 0.000 2.446 69 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.217 69 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.217 69 G C 1.511 176.586 174.900 0.291 0.000 1.168 69 G CA 0.950 46.237 45.100 0.312 0.000 0.771 69 G HN 0.438 nan 8.290 nan 0.000 0.551 70 F N 1.321 121.349 119.950 0.131 0.000 2.095 70 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 70 F C 2.712 178.623 175.800 0.185 0.000 1.104 70 F CA 1.672 59.735 58.000 0.106 0.000 1.232 70 F CB -0.303 38.712 39.000 0.025 0.000 0.987 70 F HN 0.013 nan 8.300 nan 0.000 0.475 71 V N 0.690 120.798 119.914 0.323 0.000 2.287 71 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 71 V C 2.474 178.771 176.094 0.337 0.000 1.053 71 V CA 1.634 64.134 62.300 0.334 0.000 1.027 71 V CB -0.706 31.406 31.823 0.481 0.000 0.646 71 V HN 0.333 nan 8.190 nan 0.000 0.447 72 I N 0.646 121.447 120.570 0.384 0.000 2.163 72 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 72 I C 2.705 178.892 176.117 0.117 0.000 1.085 72 I CA 2.045 63.494 61.300 0.248 0.000 1.347 72 I CB -1.636 36.519 38.000 0.259 0.000 1.044 72 I HN 0.322 nan 8.210 nan 0.000 0.408 73 A N 0.091 122.957 122.820 0.076 0.000 1.933 73 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 73 A C 2.295 179.855 177.584 -0.041 0.000 1.175 73 A CA 1.396 53.429 52.037 -0.006 0.000 0.628 73 A CB -1.028 17.947 19.000 -0.042 0.000 0.814 73 A HN 0.379 nan 8.150 nan 0.000 0.444 74 F N 0.213 120.019 119.950 -0.240 0.000 2.259 74 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 74 F C 1.834 177.627 175.800 -0.011 0.000 1.088 74 F CA 1.203 59.092 58.000 -0.185 0.000 1.358 74 F CB -0.124 38.680 39.000 -0.327 0.000 1.040 74 F HN 0.123 nan 8.300 nan 0.000 0.505 75 L N -0.317 120.941 121.223 0.058 0.000 2.093 75 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 75 L C 2.329 179.117 176.870 -0.137 0.000 1.085 75 L CA 1.165 55.983 54.840 -0.037 0.000 0.755 75 L CB -0.574 41.463 42.059 -0.037 0.000 0.904 75 L HN 0.144 nan 8.230 nan 0.000 0.435 76 I N -1.202 119.286 120.570 -0.137 0.000 2.252 76 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 76 I C 2.452 178.351 176.117 -0.363 0.000 1.102 76 I CA 1.201 62.315 61.300 -0.309 0.000 1.385 76 I CB -0.321 37.501 38.000 -0.297 0.000 1.064 76 I HN 0.125 nan 8.210 nan 0.000 0.414 77 F N 2.496 122.199 119.950 -0.411 0.000 2.065 77 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 77 F C 2.296 177.839 175.800 -0.429 0.000 1.112 77 F CA 2.129 59.873 58.000 -0.427 0.000 1.212 77 F CB -0.399 38.308 39.000 -0.489 0.000 0.975 77 F HN 0.067 nan 8.300 nan 0.000 0.476 78 I N -1.930 118.329 120.570 -0.518 0.000 3.176 78 I HA -0.108 4.062 4.170 -0.000 0.000 0.275 78 I C 1.021 176.933 176.117 -0.342 0.000 1.298 78 I CA 1.259 62.270 61.300 -0.482 0.000 1.445 78 I CB -0.646 37.142 38.000 -0.353 0.000 1.075 78 I HN 0.131 nan 8.210 nan 0.000 0.482 79 N N 1.459 119.969 118.700 -0.316 0.000 2.214 79 N HA 0.185 4.925 4.740 -0.000 0.000 0.214 79 N C 0.802 176.180 175.510 -0.220 0.000 1.132 79 N CA 0.245 53.181 53.050 -0.191 0.000 0.856 79 N CB 1.100 39.561 38.487 -0.043 0.000 1.020 79 N HN 0.446 nan 8.380 nan 0.000 0.509 80 L N -3.226 117.786 121.223 -0.352 0.000 3.014 80 L HA 0.534 4.874 4.340 -0.000 0.000 0.263 80 L C 0.963 177.688 176.870 -0.242 0.000 1.207 80 L CA -0.453 54.205 54.840 -0.303 0.000 1.017 80 L CB -0.083 41.742 42.059 -0.391 0.000 1.360 80 L HN -0.212 nan 8.230 nan 0.000 0.560 81 G N 0.398 109.055 108.800 -0.239 0.000 3.213 81 G HA2 0.437 4.397 3.960 -0.000 0.000 0.263 81 G HA3 0.437 4.397 3.960 -0.000 0.000 0.263 81 G C 0.155 174.987 174.900 -0.112 0.000 0.829 81 G CA 0.570 45.556 45.100 -0.189 0.000 1.983 81 G HN 0.525 nan 8.290 nan 0.000 0.616 82 S N -0.174 115.473 115.700 -0.087 0.000 3.255 82 S HA 0.634 5.104 4.470 -0.000 0.000 0.305 82 S C -0.700 173.878 174.600 -0.036 0.000 1.067 82 S CA -0.632 57.539 58.200 -0.048 0.000 0.966 82 S CB 1.677 64.865 63.200 -0.020 0.000 1.366 82 S HN 0.140 nan 8.310 nan 0.000 0.717 83 D N -0.300 120.088 120.400 -0.020 0.000 2.945 83 D HA 0.264 4.903 4.640 -0.000 0.000 0.366 83 D C -0.386 175.911 176.300 -0.005 0.000 1.352 83 D CA -0.267 53.722 54.000 -0.018 0.000 0.810 83 D CB -0.336 40.453 40.800 -0.018 0.000 1.170 83 D HN 0.492 nan 8.370 nan 0.000 0.461 84 M N 1.925 121.530 119.600 0.008 0.000 2.284 84 M HA 0.047 4.526 4.480 -0.000 0.000 0.351 84 M C 0.325 176.650 176.300 0.042 0.000 1.443 84 M CA 0.129 55.455 55.300 0.043 0.000 1.031 84 M CB 0.467 33.114 32.600 0.078 0.000 1.893 84 M HN 0.270 nan 8.290 nan 0.000 0.456 85 S N 3.507 119.232 115.700 0.042 0.000 2.593 85 S HA 0.154 4.624 4.470 -0.000 0.000 0.269 85 S C 0.982 175.629 174.600 0.077 0.000 1.334 85 S CA -1.071 57.152 58.200 0.037 0.000 1.015 85 S CB 1.200 64.408 63.200 0.013 0.000 0.912 85 S HN 0.642 nan 8.310 nan 0.000 0.541 86 V N 2.007 121.970 119.914 0.082 0.000 2.343 86 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 86 V C 2.514 178.625 176.094 0.028 0.000 1.051 86 V CA 1.805 64.181 62.300 0.127 0.000 1.036 86 V CB -0.937 30.958 31.823 0.119 0.000 0.654 86 V HN 0.807 nan 8.190 nan 0.000 0.451 87 V N -0.293 119.614 119.914 -0.010 0.000 2.252 87 V HA -0.402 3.718 4.120 -0.000 0.000 0.249 87 V C 2.433 178.494 176.094 -0.054 0.000 1.056 87 V CA 2.650 64.919 62.300 -0.050 0.000 1.022 87 V CB -0.693 31.100 31.823 -0.049 0.000 0.641 87 V HN 0.636 nan 8.190 nan 0.000 0.445 88 Q N -0.143 119.641 119.800 -0.026 0.000 2.084 88 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 88 Q C 2.237 178.267 176.000 0.051 0.000 0.978 88 Q CA 2.000 57.769 55.803 -0.057 0.000 0.844 88 Q CB -0.515 28.222 28.738 -0.001 0.000 0.898 88 Q HN 0.665 nan 8.270 nan 0.000 0.426 89 G N 0.921 109.835 108.800 0.190 0.000 2.421 89 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 89 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 89 G C 1.352 176.395 174.900 0.239 0.000 1.171 89 G CA 0.869 46.172 45.100 0.338 0.000 0.775 89 G HN 0.334 nan 8.290 nan 0.000 0.543 90 L N 0.442 121.672 121.223 0.011 0.000 2.141 90 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 90 L C 2.694 179.535 176.870 -0.049 0.000 1.094 90 L CA 0.632 55.399 54.840 -0.122 0.000 0.763 90 L CB -0.389 41.508 42.059 -0.270 0.000 0.908 90 L HN 0.115 nan 8.230 nan 0.000 0.437 91 N N 0.107 118.757 118.700 -0.083 0.000 2.120 91 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 91 N C 1.811 177.250 175.510 -0.119 0.000 1.024 91 N CA 1.498 54.459 53.050 -0.149 0.000 0.852 91 N CB -0.393 37.931 38.487 -0.270 0.000 1.003 91 N HN 0.256 nan 8.380 nan 0.000 0.424 92 F N 0.479 120.433 119.950 0.007 0.000 2.146 92 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 92 F C 2.177 178.004 175.800 0.046 0.000 1.096 92 F CA 0.231 58.243 58.000 0.019 0.000 1.275 92 F CB -0.226 38.791 39.000 0.028 0.000 1.008 92 F HN 0.017 nan 8.300 nan 0.000 0.480 93 L N 0.571 121.943 121.223 0.249 0.000 2.017 93 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 93 L C 2.454 179.408 176.870 0.140 0.000 1.073 93 L CA 2.212 57.168 54.840 0.193 0.000 0.745 93 L CB -1.483 40.681 42.059 0.175 0.000 0.894 93 L HN 0.104 nan 8.230 nan 0.000 0.432 94 G N -1.211 107.638 108.800 0.080 0.000 2.422 94 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 94 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 94 G C 1.596 176.539 174.900 0.072 0.000 1.146 94 G CA 0.811 45.944 45.100 0.056 0.000 0.769 94 G HN 0.651 nan 8.290 nan 0.000 0.547 95 A N 1.131 123.993 122.820 0.070 0.000 2.019 95 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 95 A C 2.677 180.328 177.584 0.111 0.000 1.164 95 A CA 2.430 54.510 52.037 0.072 0.000 0.644 95 A CB -0.539 18.502 19.000 0.069 0.000 0.805 95 A HN 0.753 nan 8.150 nan 0.000 0.449 96 S N -0.435 115.352 115.700 0.145 0.000 2.470 96 S HA 0.063 4.532 4.470 -0.000 0.000 0.225 96 S C 1.782 176.478 174.600 0.160 0.000 1.006 96 S CA 0.817 59.109 58.200 0.154 0.000 0.934 96 S CB -0.581 62.718 63.200 0.165 0.000 0.778 96 S HN 0.459 nan 8.310 nan 0.000 0.517 97 L N 1.347 122.679 121.223 0.181 0.000 2.017 97 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 97 L C -0.543 176.487 176.870 0.266 0.000 1.073 97 L CA 1.224 56.222 54.840 0.264 0.000 0.745 97 L CB -1.909 40.300 42.059 0.251 0.000 0.894 97 L HN 0.252 nan 8.230 nan 0.000 0.432 98 P HA -0.222 nan 4.420 nan 0.000 0.214 98 P C 1.774 179.187 177.300 0.189 0.000 1.163 98 P CA 1.425 64.630 63.100 0.176 0.000 0.889 98 P CB 0.032 31.805 31.700 0.121 0.000 0.790 99 I N -0.594 120.082 120.570 0.176 0.000 2.315 99 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 99 I C 2.005 178.215 176.117 0.154 0.000 1.117 99 I CA 1.031 62.452 61.300 0.201 0.000 1.404 99 I CB -1.260 36.902 38.000 0.271 0.000 1.071 99 I HN -0.175 nan 8.210 nan 0.000 0.419 100 A N 0.055 122.918 122.820 0.072 0.000 1.865 100 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 100 A C 2.143 179.559 177.584 -0.280 0.000 1.191 100 A CA 2.306 54.257 52.037 -0.143 0.000 0.623 100 A CB -1.225 17.559 19.000 -0.360 0.000 0.826 100 A HN 0.455 nan 8.150 nan 0.000 0.444 101 F N -0.025 120.019 119.950 0.156 0.000 2.446 101 F HA -0.010 4.516 4.527 -0.000 0.000 0.292 101 F C 2.861 178.850 175.800 0.315 0.000 1.096 101 F CA 1.283 59.404 58.000 0.202 0.000 1.438 101 F CB -0.499 38.584 39.000 0.139 0.000 1.107 101 F HN 0.325 nan 8.300 nan 0.000 0.546 102 T N -2.099 112.674 114.554 0.364 0.000 2.833 102 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 102 T C 2.302 177.168 174.700 0.277 0.000 1.054 102 T CA 1.237 63.522 62.100 0.309 0.000 1.135 102 T CB -1.117 67.898 68.868 0.245 0.000 0.869 102 T HN 0.277 nan 8.240 nan 0.000 0.466 103 G N 1.786 110.721 108.800 0.224 0.000 2.433 103 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.216 103 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.216 103 G C 1.430 176.415 174.900 0.141 0.000 1.186 103 G CA 0.952 46.163 45.100 0.184 0.000 0.779 103 G HN 0.487 nan 8.290 nan 0.000 0.543 104 L N -0.318 120.965 121.223 0.099 0.000 1.990 104 L HA 0.028 4.368 4.340 -0.000 0.000 0.213 104 L C 2.588 179.411 176.870 -0.078 0.000 1.072 104 L CA 1.906 56.728 54.840 -0.030 0.000 0.755 104 L CB -0.672 41.314 42.059 -0.122 0.000 0.889 104 L HN 0.218 nan 8.230 nan 0.000 0.432 105 F N -0.507 119.534 119.950 0.152 0.000 2.234 105 F HA -0.094 4.433 4.527 -0.000 0.000 0.296 105 F C 2.778 178.643 175.800 0.108 0.000 1.089 105 F CA 1.182 59.255 58.000 0.122 0.000 1.343 105 F CB -0.781 38.285 39.000 0.111 0.000 1.040 105 F HN 0.299 nan 8.300 nan 0.000 0.498 106 S N -0.207 115.669 115.700 0.293 0.000 2.406 106 S HA -0.035 4.435 4.470 -0.000 0.000 0.228 106 S C 2.348 177.049 174.600 0.169 0.000 1.020 106 S CA 0.946 59.285 58.200 0.232 0.000 0.965 106 S CB -1.207 62.148 63.200 0.259 0.000 0.798 106 S HN 0.319 nan 8.310 nan 0.000 0.488 107 G N 2.099 110.981 108.800 0.137 0.000 2.421 107 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.216 107 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.216 107 G C 1.407 176.349 174.900 0.070 0.000 1.171 107 G CA 1.043 46.197 45.100 0.090 0.000 0.775 107 G HN 0.563 nan 8.290 nan 0.000 0.543 108 I N 1.365 121.972 120.570 0.062 0.000 2.179 108 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 108 I C 3.310 179.474 176.117 0.077 0.000 1.088 108 I CA 1.039 62.370 61.300 0.053 0.000 1.357 108 I CB -0.248 37.771 38.000 0.031 0.000 1.051 108 I HN 0.237 nan 8.210 nan 0.000 0.409 109 A N -0.044 122.842 122.820 0.111 0.000 1.908 109 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 109 A C 2.318 179.956 177.584 0.091 0.000 1.181 109 A CA 1.981 54.081 52.037 0.105 0.000 0.627 109 A CB -0.743 18.332 19.000 0.125 0.000 0.818 109 A HN 0.529 nan 8.150 nan 0.000 0.445 110 Q N -0.741 119.119 119.800 0.100 0.000 2.119 110 Q HA -0.081 4.258 4.340 -0.000 0.000 0.201 110 Q C 2.055 178.096 176.000 0.069 0.000 0.972 110 Q CA 1.415 57.273 55.803 0.092 0.000 0.847 110 Q CB -0.518 28.279 28.738 0.099 0.000 0.903 110 Q HN 0.587 nan 8.270 nan 0.000 0.433 111 G N 1.011 109.846 108.800 0.057 0.000 2.442 111 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.219 111 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.219 111 G C 1.289 176.212 174.900 0.040 0.000 1.141 111 G CA 0.981 46.105 45.100 0.041 0.000 0.763 111 G HN 0.312 nan 8.290 nan 0.000 0.554 112 K N -0.130 120.296 120.400 0.044 0.000 2.097 112 K HA 0.010 4.330 4.320 -0.000 0.000 0.205 112 K C 2.576 179.198 176.600 0.036 0.000 1.050 112 K CA 1.019 57.328 56.287 0.036 0.000 0.938 112 K CB -0.208 32.313 32.500 0.036 0.000 0.718 112 K HN 0.238 nan 8.250 nan 0.000 0.442 113 V N 1.359 121.302 119.914 0.048 0.000 2.307 113 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 113 V C 2.362 178.498 176.094 0.071 0.000 1.045 113 V CA 2.038 64.372 62.300 0.057 0.000 1.024 113 V CB -0.722 31.150 31.823 0.082 0.000 0.651 113 V HN 0.342 nan 8.190 nan 0.000 0.449 114 A N 0.142 123.001 122.820 0.065 0.000 1.902 114 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 114 A C 2.435 180.045 177.584 0.043 0.000 1.181 114 A CA 2.061 54.131 52.037 0.055 0.000 0.623 114 A CB -0.806 18.217 19.000 0.038 0.000 0.818 114 A HN 0.566 nan 8.150 nan 0.000 0.443 115 A N -0.072 122.770 122.820 0.036 0.000 1.902 115 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 115 A C 2.485 180.089 177.584 0.032 0.000 1.181 115 A CA 2.118 54.173 52.037 0.029 0.000 0.623 115 A CB -1.007 18.008 19.000 0.025 0.000 0.818 115 A HN 1.105 nan 8.150 nan 0.000 0.443 116 A N -0.585 122.256 122.820 0.034 0.000 1.972 116 A HA 0.135 4.455 4.320 -0.000 0.000 0.219 116 A C 2.319 179.936 177.584 0.055 0.000 1.169 116 A CA 1.776 53.832 52.037 0.033 0.000 0.635 116 A CB -1.211 17.797 19.000 0.015 0.000 0.810 116 A HN 0.743 nan 8.150 nan 0.000 0.446 117 G N -0.106 108.740 108.800 0.076 0.000 2.443 117 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.219 117 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.219 117 G C 1.324 176.263 174.900 0.065 0.000 1.131 117 G CA 0.907 46.065 45.100 0.097 0.000 0.775 117 G HN 0.385 nan 8.290 nan 0.000 0.547 118 I N 0.649 121.247 120.570 0.046 0.000 2.335 118 I HA -0.132 4.038 4.170 -0.000 0.000 0.251 118 I C 2.701 178.842 176.117 0.039 0.000 1.129 118 I CA 1.024 62.345 61.300 0.035 0.000 1.402 118 I CB -0.726 37.290 38.000 0.027 0.000 1.069 118 I HN 0.203 nan 8.210 nan 0.000 0.424 119 Q N 0.394 120.218 119.800 0.041 0.000 2.167 119 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 119 Q C 2.373 178.402 176.000 0.048 0.000 0.970 119 Q CA 1.131 56.957 55.803 0.039 0.000 0.855 119 Q CB -0.132 28.625 28.738 0.032 0.000 0.911 119 Q HN 0.537 nan 8.270 nan 0.000 0.438 120 I N 0.278 120.887 120.570 0.064 0.000 2.179 120 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 120 I C 2.221 178.381 176.117 0.072 0.000 1.088 120 I CA 0.674 62.022 61.300 0.079 0.000 1.357 120 I CB -0.378 37.689 38.000 0.111 0.000 1.051 120 I HN 0.167 nan 8.210 nan 0.000 0.409 121 L N 1.343 122.601 121.223 0.058 0.000 2.042 121 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 121 L C 2.533 179.428 176.870 0.042 0.000 1.076 121 L CA 2.164 57.031 54.840 0.044 0.000 0.749 121 L CB -0.873 41.203 42.059 0.030 0.000 0.893 121 L HN 0.211 nan 8.230 nan 0.000 0.432 122 A N -0.920 121.925 122.820 0.041 0.000 1.877 122 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 122 A C 2.267 179.874 177.584 0.038 0.000 1.186 122 A CA 1.764 53.823 52.037 0.037 0.000 0.620 122 A CB -0.340 18.680 19.000 0.033 0.000 0.822 122 A HN 0.433 nan 8.150 nan 0.000 0.443 123 K N -0.930 119.497 120.400 0.044 0.000 2.214 123 K HA 0.112 4.432 4.320 -0.000 0.000 0.201 123 K C -0.061 176.574 176.600 0.059 0.000 1.049 123 K CA 0.617 56.931 56.287 0.044 0.000 0.978 123 K CB 0.263 32.786 32.500 0.038 0.000 0.842 123 K HN 0.202 nan 8.250 nan 0.000 0.474 124 K N 1.528 121.976 120.400 0.081 0.000 2.877 124 K HA 0.209 4.529 4.320 -0.000 0.000 0.176 124 K C -2.294 174.379 176.600 0.121 0.000 1.075 124 K CA -1.480 54.887 56.287 0.133 0.000 0.939 124 K CB 1.562 34.173 32.500 0.186 0.000 1.237 124 K HN -0.125 nan 8.250 nan 0.000 0.607 125 P HA -0.228 nan 4.420 nan 0.000 0.218 125 P C 1.050 178.349 177.300 -0.002 0.000 1.148 125 P CA 1.318 64.438 63.100 0.032 0.000 0.822 125 P CB 0.338 32.050 31.700 0.019 0.000 0.784 126 E N -0.373 119.802 120.200 -0.041 0.000 2.418 126 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 126 E C 0.921 177.337 176.600 -0.306 0.000 1.026 126 E CA 1.069 57.366 56.400 -0.172 0.000 0.862 126 E CB -1.003 28.564 29.700 -0.221 0.000 0.799 126 E HN 0.449 nan 8.360 nan 0.000 0.518 127 H N -0.166 118.901 119.070 -0.005 0.000 2.505 127 H HA 0.419 4.975 4.556 -0.000 0.000 0.286 127 H C 1.466 176.782 175.328 -0.019 0.000 1.072 127 H CA 0.427 56.468 56.048 -0.012 0.000 1.141 127 H CB 0.733 30.496 29.762 0.002 0.000 1.550 127 H HN 0.288 nan 8.280 nan 0.000 0.547 128 A N 0.657 123.507 122.820 0.050 0.000 2.024 128 A HA -0.156 4.163 4.320 -0.000 0.000 0.220 128 A C 2.362 179.944 177.584 -0.003 0.000 1.164 128 A CA 1.818 53.872 52.037 0.028 0.000 0.643 128 A CB -0.610 18.394 19.000 0.006 0.000 0.806 128 A HN 0.256 nan 8.150 nan 0.000 0.451 129 T N 0.110 114.650 114.554 -0.025 0.000 2.759 129 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 129 T C 1.836 176.476 174.700 -0.100 0.000 1.042 129 T CA 1.764 63.832 62.100 -0.054 0.000 1.140 129 T CB -0.213 68.622 68.868 -0.056 0.000 0.864 129 T HN 0.612 nan 8.240 nan 0.000 0.455 130 K N 0.593 120.927 120.400 -0.110 0.000 2.063 130 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 130 K C 2.652 179.033 176.600 -0.365 0.000 1.048 130 K CA 1.250 57.360 56.287 -0.295 0.000 0.928 130 K CB -0.492 31.885 32.500 -0.204 0.000 0.713 130 K HN 0.395 nan 8.250 nan 0.000 0.442 131 G N 1.482 110.245 108.800 -0.062 0.000 2.418 131 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 131 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 131 G C 1.510 176.440 174.900 0.050 0.000 1.158 131 G CA 0.688 45.843 45.100 0.093 0.000 0.771 131 G HN 0.138 nan 8.290 nan 0.000 0.545 132 I N 0.503 121.063 120.570 -0.018 0.000 2.179 132 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 132 I C 2.677 178.777 176.117 -0.029 0.000 1.088 132 I CA 0.906 62.195 61.300 -0.019 0.000 1.357 132 I CB -0.223 37.754 38.000 -0.037 0.000 1.051 132 I HN 0.149 nan 8.210 nan 0.000 0.409 133 I N 0.144 120.647 120.570 -0.112 0.000 2.163 133 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 133 I C 2.429 178.523 176.117 -0.039 0.000 1.085 133 I CA 1.777 63.000 61.300 -0.128 0.000 1.347 133 I CB -0.475 37.386 38.000 -0.232 0.000 1.044 133 I HN 0.083 nan 8.210 nan 0.000 0.408 134 F N 0.857 120.821 119.950 0.023 0.000 2.065 134 F HA -0.337 4.190 4.527 -0.000 0.000 0.298 134 F C 2.698 178.519 175.800 0.035 0.000 1.112 134 F CA 1.095 59.113 58.000 0.029 0.000 1.212 134 F CB -0.538 38.478 39.000 0.026 0.000 0.975 134 F HN 0.066 nan 8.300 nan 0.000 0.476 135 A N 0.034 122.989 122.820 0.226 0.000 1.933 135 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 135 A C 2.273 179.920 177.584 0.106 0.000 1.175 135 A CA 1.533 53.655 52.037 0.141 0.000 0.628 135 A CB -1.185 17.875 19.000 0.100 0.000 0.814 135 A HN 0.341 nan 8.150 nan 0.000 0.444 136 A N -1.061 121.805 122.820 0.077 0.000 2.070 136 A HA -0.065 4.254 4.320 -0.000 0.000 0.220 136 A C 2.018 179.636 177.584 0.058 0.000 1.159 136 A CA 1.677 53.744 52.037 0.050 0.000 0.656 136 A CB -0.450 18.561 19.000 0.018 0.000 0.800 136 A HN 0.429 nan 8.150 nan 0.000 0.453 137 M N -0.222 119.432 119.600 0.090 0.000 2.296 137 M HA 0.009 4.489 4.480 -0.000 0.000 0.265 137 M C 1.038 177.406 176.300 0.114 0.000 1.064 137 M CA 0.599 55.955 55.300 0.093 0.000 1.109 137 M CB -1.288 31.397 32.600 0.141 0.000 1.396 137 M HN 0.158 nan 8.290 nan 0.000 0.430 141 Y N 2.006 122.337 120.300 0.053 0.000 2.395 141 Y HA 0.420 4.970 4.550 -0.000 0.000 0.293 141 Y C 2.691 178.630 175.900 0.066 0.000 1.123 141 Y CA 0.745 58.880 58.100 0.058 0.000 1.227 141 Y CB -0.238 38.264 38.460 0.069 0.000 1.012 141 Y HN 0.392 nan 8.280 nan 0.000 0.552 142 A N 0.564 123.468 122.820 0.140 0.000 1.929 142 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 142 A C 2.119 179.653 177.584 -0.082 0.000 1.176 142 A CA 1.265 53.363 52.037 0.101 0.000 0.628 142 A CB -0.698 18.405 19.000 0.172 0.000 0.816 142 A HN 0.369 nan 8.150 nan 0.000 0.444 143 I N 0.032 120.498 120.570 -0.174 0.000 2.179 143 I HA -0.256 3.913 4.170 -0.000 0.000 0.242 143 I C 2.469 178.537 176.117 -0.082 0.000 1.088 143 I CA 1.347 62.487 61.300 -0.267 0.000 1.357 143 I CB -1.237 36.654 38.000 -0.182 0.000 1.051 143 I HN 0.300 nan 8.210 nan 0.000 0.409 144 L N 0.717 121.913 121.223 -0.045 0.000 2.042 144 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 144 L C 2.775 179.677 176.870 0.053 0.000 1.076 144 L CA 1.618 56.464 54.840 0.010 0.000 0.749 144 L CB -1.231 40.851 42.059 0.038 0.000 0.893 144 L HN 0.304 nan 8.230 nan 0.000 0.432 145 G N -0.254 108.598 108.800 0.087 0.000 2.418 145 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.217 145 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.217 145 G C 1.484 176.457 174.900 0.122 0.000 1.158 145 G CA 0.641 45.812 45.100 0.119 0.000 0.771 145 G HN 0.298 nan 8.290 nan 0.000 0.545 146 F N 1.404 121.316 119.950 -0.065 0.000 2.095 146 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 146 F C 2.671 178.490 175.800 0.032 0.000 1.104 146 F CA 1.569 59.533 58.000 -0.060 0.000 1.232 146 F CB -0.395 38.391 39.000 -0.357 0.000 0.987 146 F HN 0.010 nan 8.300 nan 0.000 0.475 147 V N 0.719 120.588 119.914 -0.075 0.000 2.295 147 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 147 V C 2.501 178.562 176.094 -0.054 0.000 1.049 147 V CA 1.629 63.853 62.300 -0.127 0.000 1.024 147 V CB -0.667 31.131 31.823 -0.043 0.000 0.648 147 V HN 0.325 nan 8.190 nan 0.000 0.447 148 I N -0.034 120.529 120.570 -0.011 0.000 2.226 148 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 148 I C 2.617 178.740 176.117 0.009 0.000 1.100 148 I CA 1.578 62.885 61.300 0.013 0.000 1.374 148 I CB -1.391 36.628 38.000 0.032 0.000 1.057 148 I HN 0.277 nan 8.210 nan 0.000 0.413 149 S N 0.688 116.389 115.700 0.003 0.000 2.370 149 S HA -0.209 4.260 4.470 -0.000 0.000 0.226 149 S C 1.968 176.543 174.600 -0.040 0.000 1.033 149 S CA 1.339 59.542 58.200 0.005 0.000 1.011 149 S CB -0.512 62.714 63.200 0.044 0.000 0.852 149 S HN 0.382 nan 8.310 nan 0.000 0.457 150 F N 2.037 121.804 119.950 -0.305 0.000 2.069 150 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 150 F C 1.906 177.619 175.800 -0.146 0.000 1.113 150 F CA 1.426 59.240 58.000 -0.310 0.000 1.214 150 F CB -0.306 38.376 39.000 -0.529 0.000 0.978 150 F HN 0.112 nan 8.300 nan 0.000 0.474 151 L N -0.356 120.936 121.223 0.116 0.000 2.046 151 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 151 L C 2.424 179.275 176.870 -0.032 0.000 1.077 151 L CA 1.204 56.080 54.840 0.060 0.000 0.747 151 L CB -0.745 41.346 42.059 0.054 0.000 0.896 151 L HN 0.239 nan 8.230 nan 0.000 0.432 152 L N -1.215 119.984 121.223 -0.039 0.000 2.156 152 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 152 L C 2.473 179.283 176.870 -0.101 0.000 1.095 152 L CA 0.528 55.330 54.840 -0.063 0.000 0.770 152 L CB -0.309 41.731 42.059 -0.033 0.000 0.914 152 L HN 0.050 nan 8.230 nan 0.000 0.439 153 V N 0.189 120.057 119.914 -0.077 0.000 2.295 153 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 153 V C 2.328 178.381 176.094 -0.068 0.000 1.049 153 V CA 1.591 63.886 62.300 -0.008 0.000 1.024 153 V CB -0.344 31.476 31.823 -0.006 0.000 0.648 153 V HN 0.362 nan 8.190 nan 0.000 0.447 154 L N 0.031 121.156 121.223 -0.163 0.000 2.275 154 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 154 L C 1.778 178.582 176.870 -0.110 0.000 1.119 154 L CA 1.329 56.086 54.840 -0.138 0.000 0.790 154 L CB -0.487 41.480 42.059 -0.153 0.000 0.919 154 L HN 0.451 nan 8.230 nan 0.000 0.443 155 N N -0.268 118.353 118.700 -0.131 0.000 2.203 155 N HA 0.180 4.920 4.740 -0.000 0.000 0.207 155 N C 0.589 175.976 175.510 -0.205 0.000 1.130 155 N CA -0.071 52.900 53.050 -0.130 0.000 0.861 155 N CB 0.837 39.269 38.487 -0.091 0.000 1.005 155 N HN 0.156 nan 8.380 nan 0.000 0.507 156 A N 0.000 122.612 122.820 -0.346 0.000 2.254 156 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 156 A CA 0.000 51.688 52.037 -0.582 0.000 0.836 156 A CB 0.000 18.186 19.000 -1.356 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486