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 2nt4_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMSKKILIV ESDTALSATL RSALEGRGFT VDETTDGKGS VEQIRRDRPD DATA SEQUENCE LVVLAVDLSA GQNGYLICGK LKKDDDLKNV PIVIIGNPDG FAQFRKLKAH DATA SEQUENCE ADEYVAKPVD ADQLVERAGA LIGFPE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.624 174.600 0.039 0.000 1.055 -1 S CA 0.000 58.217 58.200 0.029 0.000 1.107 -1 S CB 0.000 63.206 63.200 0.009 0.000 0.593 0 H N 3.293 122.347 119.070 -0.027 0.000 2.848 0 H HA 0.511 5.068 4.556 0.001 0.000 0.341 0 H C 0.057 175.372 175.328 -0.023 0.000 1.060 0 H CA 0.488 56.515 56.048 -0.034 0.000 1.444 0 H CB 0.350 30.091 29.762 -0.034 0.000 1.446 0 H HN 0.440 nan 8.280 nan 0.000 0.583 1 M N 2.344 121.587 119.600 -0.595 0.000 2.518 1 M HA 0.359 4.839 4.480 0.001 0.000 0.300 1 M C -0.585 175.382 176.300 -0.554 0.000 1.175 1 M CA -1.010 54.050 55.300 -0.400 0.000 0.890 1 M CB 2.033 34.518 32.600 -0.190 0.000 1.710 1 M HN 0.459 nan 8.290 nan 0.000 0.453 2 S N 1.796 117.357 115.700 -0.230 0.000 2.516 2 S HA 0.311 4.782 4.470 0.001 0.000 0.282 2 S C -0.743 173.838 174.600 -0.030 0.000 1.286 2 S CA -0.149 58.004 58.200 -0.078 0.000 1.066 2 S CB 0.004 63.223 63.200 0.031 0.000 0.884 2 S HN 0.706 nan 8.310 nan 0.000 0.491 3 K N 4.035 124.468 120.400 0.054 0.000 2.541 3 K HA 0.325 4.646 4.320 0.001 0.000 0.250 3 K C -1.157 175.597 176.600 0.257 0.000 0.950 3 K CA -0.652 55.740 56.287 0.175 0.000 0.805 3 K CB 1.903 34.571 32.500 0.280 0.000 1.166 3 K HN 0.513 nan 8.250 nan 0.000 0.430 4 K N 3.220 123.704 120.400 0.140 0.000 2.206 4 K HA 0.520 4.840 4.320 0.001 0.000 0.264 4 K C -0.469 176.144 176.600 0.022 0.000 0.967 4 K CA -0.475 55.867 56.287 0.092 0.000 0.844 4 K CB 1.403 33.936 32.500 0.056 0.000 1.099 4 K HN 0.389 nan 8.250 nan 0.000 0.441 5 I N 3.440 124.003 120.570 -0.011 0.000 2.509 5 I HA 0.290 4.460 4.170 0.001 0.000 0.293 5 I C -1.178 174.909 176.117 -0.050 0.000 1.020 5 I CA -1.241 60.006 61.300 -0.088 0.000 1.088 5 I CB 1.720 39.596 38.000 -0.206 0.000 1.267 5 I HN 0.339 nan 8.210 nan 0.000 0.430 6 L N 7.617 128.807 121.223 -0.055 0.000 2.322 6 L HA 0.599 4.940 4.340 0.001 0.000 0.281 6 L C -0.855 175.984 176.870 -0.052 0.000 1.014 6 L CA -0.092 54.725 54.840 -0.039 0.000 0.815 6 L CB 1.264 43.306 42.059 -0.029 0.000 1.247 6 L HN 0.378 nan 8.230 nan 0.000 0.421 7 I N 5.794 126.339 120.570 -0.042 0.000 2.321 7 I HA 0.340 4.511 4.170 0.001 0.000 0.291 7 I C -0.676 175.419 176.117 -0.036 0.000 0.998 7 I CA -0.796 60.478 61.300 -0.044 0.000 1.227 7 I CB 1.613 39.592 38.000 -0.037 0.000 1.368 7 I HN 0.244 nan 8.210 nan 0.000 0.466 8 V N 5.671 125.560 119.914 -0.042 0.000 2.294 8 V HA 0.443 4.563 4.120 0.001 0.000 0.272 8 V C -0.333 175.737 176.094 -0.041 0.000 1.027 8 V CA -0.282 61.996 62.300 -0.038 0.000 0.823 8 V CB 0.821 32.620 31.823 -0.040 0.000 1.030 8 V HN 0.699 nan 8.190 nan 0.000 0.457 9 E N 2.596 122.777 120.200 -0.032 0.000 2.343 9 E HA 0.393 4.743 4.350 0.001 0.000 0.286 9 E C 0.243 176.829 176.600 -0.023 0.000 0.915 9 E CA -0.289 56.093 56.400 -0.031 0.000 0.784 9 E CB 2.137 31.821 29.700 -0.028 0.000 1.251 9 E HN 0.272 nan 8.360 nan 0.000 0.407 10 S N 2.406 118.092 115.700 -0.024 0.000 2.406 10 S HA -0.067 4.403 4.470 0.001 0.000 0.228 10 S C 0.463 175.055 174.600 -0.014 0.000 1.020 10 S CA 0.794 58.983 58.200 -0.018 0.000 0.965 10 S CB -0.026 63.163 63.200 -0.019 0.000 0.798 10 S HN 0.581 nan 8.310 nan 0.000 0.488 11 D N 2.241 122.632 120.400 -0.014 0.000 2.435 11 D HA 0.098 4.738 4.640 0.001 0.000 0.230 11 D C 1.208 177.503 176.300 -0.008 0.000 1.215 11 D CA 0.064 54.058 54.000 -0.010 0.000 0.947 11 D CB 0.725 41.519 40.800 -0.010 0.000 1.048 11 D HN 0.267 nan 8.370 nan 0.000 0.512 12 T N 0.561 115.111 114.554 -0.006 0.000 3.023 12 T HA 0.041 4.392 4.350 0.001 0.000 0.266 12 T C 1.823 176.521 174.700 -0.002 0.000 1.093 12 T CA 0.616 62.714 62.100 -0.005 0.000 1.129 12 T CB 0.086 68.952 68.868 -0.004 0.000 0.899 12 T HN 0.231 nan 8.240 nan 0.000 0.491 13 A N 1.801 124.621 122.820 -0.001 0.000 1.873 13 A HA 0.143 4.463 4.320 0.001 0.000 0.215 13 A C 2.266 179.851 177.584 0.002 0.000 1.186 13 A CA 1.479 53.516 52.037 0.001 0.000 0.616 13 A CB -0.943 18.058 19.000 0.001 0.000 0.823 13 A HN 0.458 nan 8.150 nan 0.000 0.442 14 L N -0.214 121.009 121.223 0.001 0.000 2.046 14 L HA -0.095 4.246 4.340 0.001 0.000 0.208 14 L C 2.559 179.429 176.870 0.001 0.000 1.077 14 L CA 2.558 57.399 54.840 0.002 0.000 0.747 14 L CB -0.854 41.206 42.059 0.001 0.000 0.896 14 L HN 0.336 nan 8.230 nan 0.000 0.432 15 S N -0.837 114.861 115.700 -0.003 0.000 2.370 15 S HA -0.221 4.250 4.470 0.001 0.000 0.226 15 S C 2.139 176.739 174.600 0.001 0.000 1.033 15 S CA 1.361 59.558 58.200 -0.005 0.000 1.011 15 S CB -0.486 62.710 63.200 -0.008 0.000 0.852 15 S HN 0.684 nan 8.310 nan 0.000 0.457 16 A N 0.307 123.129 122.820 0.003 0.000 1.902 16 A HA -0.063 4.258 4.320 0.001 0.000 0.217 16 A C 2.362 179.953 177.584 0.011 0.000 1.181 16 A CA 2.228 54.269 52.037 0.007 0.000 0.623 16 A CB -1.495 17.509 19.000 0.006 0.000 0.818 16 A HN 0.580 nan 8.150 nan 0.000 0.443 17 T N 0.639 115.200 114.554 0.011 0.000 2.708 17 T HA -0.104 4.247 4.350 0.001 0.000 0.266 17 T C 1.820 176.532 174.700 0.019 0.000 1.037 17 T CA 1.556 63.665 62.100 0.014 0.000 1.146 17 T CB -0.404 68.472 68.868 0.013 0.000 0.865 17 T HN 0.376 nan 8.240 nan 0.000 0.435 18 L N 0.412 121.644 121.223 0.015 0.000 2.056 18 L HA -0.039 4.302 4.340 0.001 0.000 0.207 18 L C 2.846 179.730 176.870 0.024 0.000 1.078 18 L CA 1.297 56.147 54.840 0.017 0.000 0.749 18 L CB -0.536 41.524 42.059 0.002 0.000 0.901 18 L HN 0.171 nan 8.230 nan 0.000 0.433 19 R N -0.103 120.409 120.500 0.020 0.000 2.083 19 R HA -0.205 4.136 4.340 0.001 0.000 0.237 19 R C 2.591 178.920 176.300 0.048 0.000 1.137 19 R CA 1.919 58.037 56.100 0.029 0.000 0.951 19 R CB -0.299 30.013 30.300 0.021 0.000 0.851 19 R HN 0.176 nan 8.270 nan 0.000 0.434 20 S N -0.449 115.274 115.700 0.038 0.000 2.368 20 S HA -0.119 4.351 4.470 0.001 0.000 0.225 20 S C 1.956 176.588 174.600 0.053 0.000 1.030 20 S CA 1.225 59.448 58.200 0.040 0.000 0.999 20 S CB -0.294 62.922 63.200 0.026 0.000 0.844 20 S HN 0.556 nan 8.310 nan 0.000 0.459 21 A N 1.218 124.071 122.820 0.055 0.000 1.902 21 A HA 0.047 4.367 4.320 0.001 0.000 0.217 21 A C 2.209 179.865 177.584 0.119 0.000 1.181 21 A CA 1.437 53.515 52.037 0.068 0.000 0.623 21 A CB -0.767 18.269 19.000 0.060 0.000 0.818 21 A HN 0.571 nan 8.150 nan 0.000 0.443 22 L N -0.862 120.449 121.223 0.148 0.000 2.056 22 L HA -0.174 4.167 4.340 0.001 0.000 0.207 22 L C 2.552 179.622 176.870 0.334 0.000 1.078 22 L CA 1.516 56.529 54.840 0.288 0.000 0.749 22 L CB -0.553 41.600 42.059 0.156 0.000 0.901 22 L HN 0.443 nan 8.230 nan 0.000 0.433 23 E N 0.031 120.348 120.200 0.195 0.000 2.153 23 E HA -0.183 4.168 4.350 0.001 0.000 0.194 23 E C 2.185 178.840 176.600 0.091 0.000 0.988 23 E CA 0.936 57.424 56.400 0.147 0.000 0.811 23 E CB -0.285 29.468 29.700 0.088 0.000 0.746 23 E HN 0.567 nan 8.360 nan 0.000 0.466 24 G N 0.923 109.767 108.800 0.072 0.000 2.470 24 G HA2 -0.232 3.729 3.960 0.001 0.000 0.220 24 G HA3 -0.232 3.729 3.960 0.001 0.000 0.220 24 G C 1.509 176.402 174.900 -0.012 0.000 1.121 24 G CA 0.247 45.360 45.100 0.022 0.000 0.766 24 G HN 0.028 nan 8.290 nan 0.000 0.553 25 R N -0.171 120.332 120.500 0.006 0.000 2.317 25 R HA 0.199 4.539 4.340 0.001 0.000 0.208 25 R C 1.724 177.931 176.300 -0.155 0.000 0.914 25 R CA 0.494 56.523 56.100 -0.118 0.000 1.060 25 R CB -0.115 30.103 30.300 -0.137 0.000 1.015 25 R HN 0.437 nan 8.270 nan 0.000 0.498 26 G N 0.363 109.140 108.800 -0.040 0.000 2.179 26 G HA2 -0.239 3.722 3.960 0.001 0.000 0.220 26 G HA3 -0.239 3.722 3.960 0.001 0.000 0.220 26 G C -0.053 174.919 174.900 0.120 0.000 0.990 26 G CA -0.533 44.602 45.100 0.059 0.000 0.646 26 G HN 0.166 nan 8.290 nan 0.000 0.517 27 F N 1.960 122.010 119.950 0.168 0.000 2.450 27 F HA 0.505 5.033 4.527 0.001 0.000 0.339 27 F C 1.318 177.188 175.800 0.116 0.000 1.146 27 F CA 0.498 58.578 58.000 0.133 0.000 1.267 27 F CB 0.845 39.906 39.000 0.101 0.000 1.178 27 F HN -0.081 nan 8.300 nan 0.000 0.585 28 T N 3.029 117.774 114.554 0.318 0.000 2.743 28 T HA 0.546 4.896 4.350 0.001 0.000 0.293 28 T C -0.525 174.262 174.700 0.144 0.000 0.945 28 T CA -0.487 61.726 62.100 0.189 0.000 1.030 28 T CB 0.647 69.607 68.868 0.153 0.000 0.912 28 T HN 0.280 nan 8.240 nan 0.000 0.483 29 V N 3.480 123.454 119.914 0.100 0.000 2.588 29 V HA 0.550 4.670 4.120 0.001 0.000 0.304 29 V C -0.445 175.670 176.094 0.035 0.000 1.042 29 V CA -0.920 61.414 62.300 0.057 0.000 0.877 29 V CB 2.222 34.080 31.823 0.057 0.000 0.996 29 V HN 0.768 nan 8.190 nan 0.000 0.425 30 D N 2.376 122.786 120.400 0.016 0.000 2.423 30 D HA 0.701 5.342 4.640 0.001 0.000 0.235 30 D C -0.747 175.551 176.300 -0.002 0.000 1.011 30 D CA -0.404 53.602 54.000 0.009 0.000 0.963 30 D CB 2.408 43.213 40.800 0.008 0.000 1.349 30 D HN 0.826 nan 8.370 nan 0.000 0.508 31 E N -0.860 119.339 120.200 -0.003 0.000 2.383 31 E HA 0.626 4.976 4.350 0.001 0.000 0.275 31 E C -1.408 175.188 176.600 -0.008 0.000 0.918 31 E CA -0.958 55.437 56.400 -0.009 0.000 0.764 31 E CB 2.178 31.873 29.700 -0.007 0.000 1.252 31 E HN 0.185 nan 8.360 nan 0.000 0.449 32 T N -0.125 114.421 114.554 -0.012 0.000 2.956 32 T HA 0.277 4.628 4.350 0.001 0.000 0.312 32 T C 0.252 174.944 174.700 -0.013 0.000 1.151 32 T CA 0.041 62.135 62.100 -0.011 0.000 1.024 32 T CB 1.698 70.560 68.868 -0.011 0.000 1.140 32 T HN 0.656 nan 8.240 nan 0.000 0.473 33 T N -0.092 114.456 114.554 -0.011 0.000 3.081 33 T HA 0.179 4.530 4.350 0.001 0.000 0.250 33 T C 0.524 175.216 174.700 -0.012 0.000 1.100 33 T CA 0.092 62.184 62.100 -0.013 0.000 1.038 33 T CB -0.070 68.793 68.868 -0.010 0.000 0.962 33 T HN 0.475 nan 8.240 nan 0.000 0.516 34 D N 1.721 122.115 120.400 -0.011 0.000 2.517 34 D HA 0.346 4.987 4.640 0.001 0.000 0.220 34 D C 1.545 177.838 176.300 -0.010 0.000 1.158 34 D CA -0.267 53.728 54.000 -0.009 0.000 0.992 34 D CB 0.214 41.011 40.800 -0.006 0.000 1.058 34 D HN 0.283 nan 8.370 nan 0.000 0.516 35 G N 3.027 111.819 108.800 -0.013 0.000 2.440 35 G HA2 -0.332 3.628 3.960 0.001 0.000 0.218 35 G HA3 -0.332 3.628 3.960 0.001 0.000 0.218 35 G C 1.554 176.449 174.900 -0.008 0.000 1.154 35 G CA 0.937 46.028 45.100 -0.015 0.000 0.767 35 G HN 0.427 nan 8.290 nan 0.000 0.552 36 K N 0.910 121.307 120.400 -0.005 0.000 2.103 36 K HA 0.011 4.332 4.320 0.001 0.000 0.207 36 K C 2.311 178.911 176.600 0.000 0.000 1.048 36 K CA 1.726 58.012 56.287 -0.001 0.000 0.930 36 K CB -0.857 31.644 32.500 0.000 0.000 0.716 36 K HN 0.179 nan 8.250 nan 0.000 0.444 37 G N -0.638 108.161 108.800 -0.002 0.000 2.985 37 G HA2 -0.093 3.868 3.960 0.001 0.000 0.209 37 G HA3 -0.093 3.868 3.960 0.001 0.000 0.209 37 G C 1.321 176.220 174.900 -0.002 0.000 1.165 37 G CA 0.529 45.628 45.100 -0.001 0.000 0.776 37 G HN 0.460 nan 8.290 nan 0.000 0.541 38 S N 0.355 116.053 115.700 -0.004 0.000 2.368 38 S HA -0.119 4.352 4.470 0.001 0.000 0.225 38 S C 2.243 176.840 174.600 -0.004 0.000 1.030 38 S CA 1.242 59.437 58.200 -0.007 0.000 0.999 38 S CB -0.473 62.720 63.200 -0.012 0.000 0.844 38 S HN 0.053 nan 8.310 nan 0.000 0.459 39 V N 2.516 122.430 119.914 0.000 0.000 2.287 39 V HA -0.138 3.983 4.120 0.001 0.000 0.248 39 V C 2.956 179.051 176.094 0.001 0.000 1.053 39 V CA 2.115 64.417 62.300 0.003 0.000 1.027 39 V CB -0.733 31.095 31.823 0.008 0.000 0.646 39 V HN 0.473 nan 8.190 nan 0.000 0.447 40 E N -0.360 119.841 120.200 0.001 0.000 2.152 40 E HA -0.221 4.129 4.350 0.001 0.000 0.192 40 E C 2.141 178.741 176.600 -0.000 0.000 0.983 40 E CA 1.030 57.431 56.400 0.001 0.000 0.818 40 E CB -0.208 29.493 29.700 0.001 0.000 0.758 40 E HN 0.735 nan 8.360 nan 0.000 0.467 41 Q N 0.513 120.312 119.800 -0.002 0.000 2.079 41 Q HA -0.104 4.237 4.340 0.001 0.000 0.200 41 Q C 2.241 178.239 176.000 -0.003 0.000 0.974 41 Q CA 0.986 56.787 55.803 -0.003 0.000 0.840 41 Q CB -0.053 28.682 28.738 -0.004 0.000 0.898 41 Q HN 0.232 nan 8.270 nan 0.000 0.430 42 I N 0.237 120.804 120.570 -0.005 0.000 2.226 42 I HA -0.298 3.873 4.170 0.001 0.000 0.245 42 I C 2.717 178.832 176.117 -0.004 0.000 1.100 42 I CA 1.186 62.482 61.300 -0.007 0.000 1.374 42 I CB -0.321 37.673 38.000 -0.009 0.000 1.057 42 I HN 0.218 nan 8.210 nan 0.000 0.413 43 R N 0.968 121.467 120.500 -0.002 0.000 2.081 43 R HA -0.154 4.186 4.340 0.001 0.000 0.235 43 R C 2.498 178.797 176.300 -0.000 0.000 1.131 43 R CA 1.426 57.525 56.100 -0.001 0.000 0.960 43 R CB -0.044 30.256 30.300 -0.000 0.000 0.856 43 R HN 0.317 nan 8.270 nan 0.000 0.436 44 R N -0.142 120.358 120.500 0.000 0.000 2.062 44 R HA -0.080 4.261 4.340 0.001 0.000 0.231 44 R C 1.486 177.787 176.300 0.002 0.000 1.136 44 R CA 1.537 57.637 56.100 0.001 0.000 0.948 44 R CB -0.167 30.134 30.300 0.002 0.000 0.845 44 R HN 0.257 nan 8.270 nan 0.000 0.430 45 D N -0.218 120.183 120.400 0.001 0.000 2.346 45 D HA 0.022 4.663 4.640 0.001 0.000 0.206 45 D C -0.009 176.293 176.300 0.003 0.000 1.001 45 D CA 0.181 54.183 54.000 0.003 0.000 0.871 45 D CB 0.238 41.040 40.800 0.003 0.000 0.943 45 D HN -0.051 nan 8.370 nan 0.000 0.518 46 R N 0.727 121.227 120.500 0.000 0.000 3.205 46 R HA -0.122 4.219 4.340 0.001 0.000 0.249 46 R C -2.372 173.928 176.300 0.000 0.000 0.937 46 R CA 0.208 56.308 56.100 -0.000 0.000 0.641 46 R CB -2.605 27.696 30.300 0.002 0.000 1.114 46 R HN 0.302 nan 8.270 nan 0.000 0.451 47 P HA 0.078 nan 4.420 nan 0.000 0.272 47 P C 0.350 177.643 177.300 -0.012 0.000 1.223 47 P CA -0.206 62.889 63.100 -0.007 0.000 0.784 47 P CB 0.680 32.368 31.700 -0.020 0.000 0.923 48 D N 0.215 120.610 120.400 -0.008 0.000 2.317 48 D HA 0.074 4.714 4.640 0.001 0.000 0.211 48 D C 0.637 176.913 176.300 -0.041 0.000 0.966 48 D CA 0.990 54.983 54.000 -0.012 0.000 0.876 48 D CB 0.406 41.215 40.800 0.015 0.000 0.927 48 D HN 0.252 nan 8.370 nan 0.000 0.519 49 L N -0.114 121.070 121.223 -0.066 0.000 2.612 49 L HA 0.305 4.646 4.340 0.001 0.000 0.256 49 L C -1.927 174.884 176.870 -0.098 0.000 0.949 49 L CA -0.599 54.183 54.840 -0.098 0.000 0.867 49 L CB 2.397 44.366 42.059 -0.150 0.000 1.417 49 L HN -0.389 nan 8.230 nan 0.000 0.414 50 V N 3.971 123.829 119.914 -0.094 0.000 2.540 50 V HA 0.529 4.650 4.120 0.001 0.000 0.302 50 V C -0.534 175.497 176.094 -0.104 0.000 1.035 50 V CA -0.649 61.599 62.300 -0.086 0.000 0.873 50 V CB 1.986 33.773 31.823 -0.061 0.000 0.992 50 V HN 0.469 nan 8.190 nan 0.000 0.428 51 V N 5.934 125.788 119.914 -0.101 0.000 2.370 51 V HA 0.507 4.628 4.120 0.001 0.000 0.279 51 V C -0.489 175.554 176.094 -0.086 0.000 1.029 51 V CA -0.456 61.783 62.300 -0.102 0.000 0.870 51 V CB 1.428 33.194 31.823 -0.094 0.000 0.984 51 V HN 0.623 nan 8.190 nan 0.000 0.451 52 L N 5.539 126.703 121.223 -0.098 0.000 2.404 52 L HA 0.872 5.213 4.340 0.001 0.000 0.272 52 L C 0.189 176.990 176.870 -0.114 0.000 0.980 52 L CA -0.268 54.515 54.840 -0.096 0.000 0.836 52 L CB 1.430 43.432 42.059 -0.095 0.000 1.238 52 L HN 0.699 nan 8.230 nan 0.000 0.408 53 A N 4.116 126.877 122.820 -0.098 0.000 2.371 53 A HA 0.502 4.823 4.320 0.001 0.000 0.257 53 A C 0.973 178.453 177.584 -0.173 0.000 1.089 53 A CA -0.100 51.874 52.037 -0.104 0.000 0.794 53 A CB 0.732 19.690 19.000 -0.069 0.000 1.029 53 A HN 0.734 nan 8.150 nan 0.000 0.488 54 V N 1.035 120.820 119.914 -0.215 0.000 2.255 54 V HA -0.083 4.037 4.120 0.001 0.000 0.243 54 V C 0.985 176.957 176.094 -0.205 0.000 1.038 54 V CA 2.150 64.236 62.300 -0.356 0.000 1.008 54 V CB -0.574 31.002 31.823 -0.412 0.000 0.645 54 V HN 0.918 nan 8.190 nan 0.000 0.449 55 D N 0.406 120.734 120.400 -0.120 0.000 2.347 55 D HA 0.416 5.057 4.640 0.001 0.000 0.235 55 D C -0.630 175.635 176.300 -0.058 0.000 1.149 55 D CA 0.116 54.074 54.000 -0.071 0.000 0.850 55 D CB 0.352 41.125 40.800 -0.045 0.000 1.061 55 D HN 0.156 nan 8.370 nan 0.000 0.487 56 L N 1.833 123.026 121.223 -0.050 0.000 2.303 56 L HA 0.452 4.793 4.340 0.001 0.000 0.266 56 L C 0.835 177.690 176.870 -0.024 0.000 1.011 56 L CA -1.105 53.712 54.840 -0.038 0.000 0.818 56 L CB 1.807 43.841 42.059 -0.041 0.000 1.326 56 L HN 0.374 nan 8.230 nan 0.000 0.435 57 S N 0.759 116.447 115.700 -0.019 0.000 2.589 57 S HA 0.390 4.860 4.470 0.001 0.000 0.265 57 S C 0.858 175.452 174.600 -0.010 0.000 1.342 57 S CA -0.103 58.089 58.200 -0.013 0.000 1.005 57 S CB 1.040 64.234 63.200 -0.011 0.000 0.909 57 S HN 1.336 nan 8.310 nan 0.000 0.555 58 A N 0.265 123.081 122.820 -0.006 0.000 2.832 58 A HA 0.095 4.416 4.320 0.001 0.000 0.280 58 A C 1.673 179.256 177.584 -0.002 0.000 1.464 58 A CA 1.101 53.136 52.037 -0.004 0.000 0.804 58 A CB -2.301 16.697 19.000 -0.003 0.000 1.020 58 A HN 2.911 nan 8.150 nan 0.000 0.563 59 G N -2.750 106.048 108.800 -0.003 0.000 2.162 59 G HA2 -0.268 3.692 3.960 0.001 0.000 0.260 59 G HA3 -0.268 3.692 3.960 0.001 0.000 0.260 59 G C 0.042 174.942 174.900 0.000 0.000 0.976 59 G CA 0.888 45.989 45.100 0.001 0.000 0.655 59 G HN 1.286 nan 8.290 nan 0.000 0.533 60 Q N 0.295 120.092 119.800 -0.005 0.000 2.354 60 Q HA 0.392 4.732 4.340 0.001 0.000 0.244 60 Q C 0.092 176.081 176.000 -0.019 0.000 0.969 60 Q CA -0.044 55.754 55.803 -0.008 0.000 0.885 60 Q CB 1.139 29.869 28.738 -0.013 0.000 1.241 60 Q HN 0.512 nan 8.270 nan 0.000 0.461 61 N N -0.485 118.203 118.700 -0.020 0.000 2.397 61 N HA 0.181 4.922 4.740 0.001 0.000 0.291 61 N C 0.311 175.778 175.510 -0.072 0.000 1.065 61 N CA -0.030 52.995 53.050 -0.040 0.000 0.884 61 N CB 1.559 40.053 38.487 0.011 0.000 1.551 61 N HN 0.623 nan 8.380 nan 0.000 0.487 62 G N 1.845 110.539 108.800 -0.178 0.000 2.443 62 G HA2 -0.214 3.746 3.960 0.001 0.000 0.219 62 G HA3 -0.214 3.746 3.960 0.001 0.000 0.219 62 G C 0.631 175.399 174.900 -0.220 0.000 1.131 62 G CA 0.863 45.835 45.100 -0.215 0.000 0.775 62 G HN 0.612 nan 8.290 nan 0.000 0.547 63 Y N 0.592 120.766 120.300 -0.211 0.000 2.200 63 Y HA 0.055 4.606 4.550 0.001 0.000 0.290 63 Y C 2.746 178.653 175.900 0.012 0.000 1.137 63 Y CA 0.460 58.338 58.100 -0.370 0.000 1.163 63 Y CB -0.538 37.623 38.460 -0.498 0.000 0.988 63 Y HN 0.081 nan 8.280 nan 0.000 0.518 64 L N -0.773 120.551 121.223 0.169 0.000 2.046 64 L HA -0.219 4.121 4.340 0.001 0.000 0.208 64 L C 2.227 179.170 176.870 0.123 0.000 1.077 64 L CA 1.350 56.279 54.840 0.148 0.000 0.747 64 L CB -0.642 41.472 42.059 0.093 0.000 0.896 64 L HN 0.213 nan 8.230 nan 0.000 0.432 65 I N -0.859 119.756 120.570 0.076 0.000 2.179 65 I HA -0.362 3.808 4.170 0.001 0.000 0.242 65 I C 2.838 179.011 176.117 0.092 0.000 1.088 65 I CA 1.192 62.526 61.300 0.056 0.000 1.357 65 I CB -0.380 37.628 38.000 0.013 0.000 1.051 65 I HN 0.423 nan 8.210 nan 0.000 0.409 66 C N 1.271 120.656 119.300 0.143 0.000 2.425 66 C HA -0.087 4.374 4.460 0.001 0.000 0.277 66 C C 2.999 178.130 174.990 0.236 0.000 1.280 66 C CA 1.121 60.267 59.018 0.212 0.000 1.744 66 C CB -1.656 26.300 27.740 0.360 0.000 1.989 66 C HN 0.652 nan 8.230 nan 0.000 0.491 67 G N 0.273 109.256 108.800 0.304 0.000 2.446 67 G HA2 -0.240 3.721 3.960 0.001 0.000 0.217 67 G HA3 -0.240 3.721 3.960 0.001 0.000 0.217 67 G C 1.779 176.734 174.900 0.091 0.000 1.168 67 G CA 0.987 46.201 45.100 0.190 0.000 0.771 67 G HN 0.677 nan 8.290 nan 0.000 0.551 68 K N -0.156 120.295 120.400 0.086 0.000 2.026 68 K HA 0.066 4.386 4.320 0.001 0.000 0.208 68 K C 2.551 179.171 176.600 0.034 0.000 1.048 68 K CA 0.824 57.140 56.287 0.048 0.000 0.929 68 K CB -0.328 32.197 32.500 0.043 0.000 0.713 68 K HN 0.258 nan 8.250 nan 0.000 0.439 69 L N 1.097 122.344 121.223 0.041 0.000 2.042 69 L HA -0.215 4.126 4.340 0.001 0.000 0.210 69 L C 2.154 179.031 176.870 0.012 0.000 1.076 69 L CA 1.185 56.039 54.840 0.024 0.000 0.749 69 L CB -0.284 41.792 42.059 0.028 0.000 0.893 69 L HN 0.071 nan 8.230 nan 0.000 0.432 70 K N 0.208 120.615 120.400 0.012 0.000 2.432 70 K HA -0.038 4.283 4.320 0.001 0.000 0.196 70 K C 1.680 178.258 176.600 -0.037 0.000 1.038 70 K CA 0.815 57.089 56.287 -0.022 0.000 0.986 70 K CB 0.072 32.541 32.500 -0.053 0.000 0.782 70 K HN 0.355 nan 8.250 nan 0.000 0.485 71 K N 0.626 121.014 120.400 -0.020 0.000 2.393 71 K HA 0.017 4.337 4.320 0.001 0.000 0.193 71 K C 0.327 176.919 176.600 -0.013 0.000 1.026 71 K CA -0.030 56.245 56.287 -0.021 0.000 1.064 71 K CB 0.459 32.951 32.500 -0.013 0.000 0.833 71 K HN 0.021 nan 8.250 nan 0.000 0.521 72 D N 1.684 122.079 120.400 -0.008 0.000 2.313 72 D HA -0.006 4.635 4.640 0.001 0.000 0.239 72 D C 0.100 176.394 176.300 -0.009 0.000 1.142 72 D CA 0.041 54.038 54.000 -0.005 0.000 0.847 72 D CB 1.021 41.821 40.800 -0.001 0.000 1.082 72 D HN 0.038 nan 8.370 nan 0.000 0.480 73 D N 2.809 123.203 120.400 -0.010 0.000 2.221 73 D HA -0.156 4.485 4.640 0.001 0.000 0.204 73 D C 0.707 177.002 176.300 -0.009 0.000 0.982 73 D CA 0.969 54.962 54.000 -0.011 0.000 0.857 73 D CB 0.499 41.293 40.800 -0.010 0.000 0.934 73 D HN 0.522 nan 8.370 nan 0.000 0.475 74 D N 0.051 120.447 120.400 -0.007 0.000 2.183 74 D HA 0.014 4.654 4.640 0.001 0.000 0.205 74 D C 2.112 178.408 176.300 -0.006 0.000 0.962 74 D CA 0.377 54.373 54.000 -0.006 0.000 0.849 74 D CB 0.094 40.891 40.800 -0.004 0.000 0.978 74 D HN 0.254 nan 8.370 nan 0.000 0.488 75 L N 0.648 121.867 121.223 -0.006 0.000 2.585 75 L HA 0.132 4.473 4.340 0.001 0.000 0.226 75 L C 2.064 178.929 176.870 -0.008 0.000 1.113 75 L CA 0.043 54.880 54.840 -0.006 0.000 0.876 75 L CB 0.004 42.061 42.059 -0.003 0.000 1.072 75 L HN 0.007 nan 8.230 nan 0.000 0.468 76 K N -0.082 120.312 120.400 -0.010 0.000 2.280 76 K HA -0.128 4.192 4.320 0.001 0.000 0.202 76 K C 0.926 177.518 176.600 -0.013 0.000 1.047 76 K CA 1.624 57.903 56.287 -0.013 0.000 0.942 76 K CB -0.350 32.137 32.500 -0.021 0.000 0.739 76 K HN 0.317 nan 8.250 nan 0.000 0.457 77 N N 0.777 119.470 118.700 -0.012 0.000 2.398 77 N HA 0.041 4.782 4.740 0.001 0.000 0.188 77 N C -0.797 174.703 175.510 -0.015 0.000 1.122 77 N CA -0.149 52.893 53.050 -0.013 0.000 0.866 77 N CB 0.642 39.122 38.487 -0.012 0.000 0.970 77 N HN -0.080 nan 8.380 nan 0.000 0.462 78 V N 3.183 123.087 119.914 -0.016 0.000 2.479 78 V HA 0.134 4.255 4.120 0.001 0.000 0.281 78 V C -2.002 174.073 176.094 -0.031 0.000 1.031 78 V CA -1.544 60.742 62.300 -0.023 0.000 1.038 78 V CB 0.536 32.346 31.823 -0.021 0.000 0.981 78 V HN 0.026 nan 8.190 nan 0.000 0.478 79 P HA 0.282 nan 4.420 nan 0.000 0.268 79 P C -0.562 176.694 177.300 -0.074 0.000 1.204 79 P CA 0.203 63.269 63.100 -0.057 0.000 0.768 79 P CB 0.567 32.226 31.700 -0.068 0.000 0.842 80 I N 2.515 123.034 120.570 -0.085 0.000 2.465 80 I HA 0.307 4.477 4.170 0.001 0.000 0.291 80 I C -0.419 175.590 176.117 -0.180 0.000 1.014 80 I CA -1.135 60.101 61.300 -0.107 0.000 1.093 80 I CB 2.311 40.272 38.000 -0.064 0.000 1.267 80 I HN -0.052 nan 8.210 nan 0.000 0.431 81 V N 6.650 126.450 119.914 -0.191 0.000 2.334 81 V HA 0.359 4.480 4.120 0.001 0.000 0.281 81 V C 0.268 176.212 176.094 -0.251 0.000 1.016 81 V CA -0.612 61.538 62.300 -0.250 0.000 0.832 81 V CB 1.570 33.282 31.823 -0.184 0.000 0.999 81 V HN 0.447 nan 8.190 nan 0.000 0.439 82 I N 6.382 126.725 120.570 -0.379 0.000 2.529 82 I HA 0.371 4.542 4.170 0.001 0.000 0.284 82 I C 0.129 176.133 176.117 -0.188 0.000 1.082 82 I CA 0.243 61.369 61.300 -0.290 0.000 1.406 82 I CB 1.319 39.126 38.000 -0.322 0.000 1.405 82 I HN 0.629 nan 8.210 nan 0.000 0.548 83 I N 3.072 123.602 120.570 -0.066 0.000 2.509 83 I HA 0.977 5.147 4.170 0.001 0.000 0.293 83 I C -0.077 176.111 176.117 0.119 0.000 1.020 83 I CA -0.360 60.977 61.300 0.062 0.000 1.088 83 I CB 2.176 40.188 38.000 0.020 0.000 1.267 83 I HN 0.615 nan 8.210 nan 0.000 0.430 84 G N 3.517 112.469 108.800 0.254 0.000 2.324 84 G HA2 0.052 4.012 3.960 0.001 0.000 0.293 84 G HA3 0.052 4.012 3.960 0.001 0.000 0.293 84 G C -1.620 173.323 174.900 0.072 0.000 1.297 84 G CA -1.075 44.107 45.100 0.137 0.000 0.853 84 G HN 0.908 nan 8.290 nan 0.000 0.535 85 N N 1.333 120.011 118.700 -0.036 0.000 2.301 85 N HA 0.093 4.834 4.740 0.001 0.000 0.267 85 N C -0.717 174.535 175.510 -0.430 0.000 1.304 85 N CA -0.672 52.291 53.050 -0.144 0.000 0.851 85 N CB 1.223 39.659 38.487 -0.085 0.000 1.070 85 N HN 0.200 nan 8.380 nan 0.000 0.483 86 P HA 0.031 nan 4.420 nan 0.000 0.245 86 P C 0.036 176.832 177.300 -0.841 0.000 1.212 86 P CA 0.370 62.634 63.100 -1.393 0.000 0.774 86 P CB 0.433 31.702 31.700 -0.719 0.000 0.999 87 D N 0.751 120.908 120.400 -0.405 0.000 2.182 87 D HA -0.094 4.546 4.640 0.001 0.000 0.201 87 D C 2.150 178.367 176.300 -0.137 0.000 0.986 87 D CA 1.586 55.461 54.000 -0.207 0.000 0.847 87 D CB -0.910 39.819 40.800 -0.118 0.000 0.942 87 D HN 0.234 nan 8.370 nan 0.000 0.467 88 G N -1.124 107.624 108.800 -0.086 0.000 3.042 88 G HA2 -0.061 3.900 3.960 0.001 0.000 0.212 88 G HA3 -0.061 3.900 3.960 0.001 0.000 0.212 88 G C 0.910 175.883 174.900 0.123 0.000 1.166 88 G CA -0.268 44.840 45.100 0.013 0.000 0.767 88 G HN 0.075 nan 8.290 nan 0.000 0.546 89 F N 2.174 122.115 119.950 -0.015 0.000 2.134 89 F HA 0.022 4.550 4.527 0.001 0.000 0.299 89 F C 2.858 178.501 175.800 -0.261 0.000 1.097 89 F CA 0.296 58.189 58.000 -0.178 0.000 1.264 89 F CB -1.059 37.752 39.000 -0.314 0.000 1.001 89 F HN 0.257 nan 8.300 nan 0.000 0.479 90 A N -0.323 122.509 122.820 0.021 0.000 1.902 90 A HA -0.219 4.102 4.320 0.001 0.000 0.217 90 A C 2.184 179.757 177.584 -0.018 0.000 1.181 90 A CA 1.524 53.538 52.037 -0.039 0.000 0.623 90 A CB -0.867 18.117 19.000 -0.027 0.000 0.818 90 A HN 0.438 nan 8.150 nan 0.000 0.443 91 Q N -1.740 118.061 119.800 0.002 0.000 2.084 91 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 91 Q C 1.903 177.940 176.000 0.062 0.000 0.978 91 Q CA 1.646 57.454 55.803 0.009 0.000 0.844 91 Q CB -0.283 28.445 28.738 -0.016 0.000 0.898 91 Q HN 0.779 nan 8.270 nan 0.000 0.426 92 F N 1.019 120.894 119.950 -0.124 0.000 2.171 92 F HA -0.181 4.346 4.527 0.000 0.000 0.300 92 F C 2.265 178.113 175.800 0.080 0.000 1.090 92 F CA 0.988 58.959 58.000 -0.049 0.000 1.293 92 F CB 0.189 39.196 39.000 0.011 0.000 1.013 92 F HN -0.059 nan 8.300 nan 0.000 0.486 93 R N 0.306 120.822 120.500 0.028 0.000 2.127 93 R HA -0.168 4.173 4.340 0.001 0.000 0.238 93 R C 1.934 178.227 176.300 -0.012 0.000 1.134 93 R CA 1.445 57.478 56.100 -0.112 0.000 0.975 93 R CB -0.285 29.908 30.300 -0.177 0.000 0.865 93 R HN 0.319 nan 8.270 nan 0.000 0.447 94 K N 0.272 120.675 120.400 0.006 0.000 2.296 94 K HA 0.036 4.357 4.320 0.001 0.000 0.200 94 K C 0.719 177.333 176.600 0.022 0.000 1.048 94 K CA 0.335 56.632 56.287 0.017 0.000 0.966 94 K CB 0.047 32.547 32.500 0.000 0.000 0.754 94 K HN 0.084 nan 8.250 nan 0.000 0.466 95 L N 1.229 122.447 121.223 -0.008 0.000 2.473 95 L HA -0.002 4.338 4.340 0.001 0.000 0.268 95 L C 1.468 178.265 176.870 -0.122 0.000 1.215 95 L CA 0.046 54.837 54.840 -0.081 0.000 0.823 95 L CB 0.440 42.394 42.059 -0.176 0.000 1.099 95 L HN 0.001 nan 8.230 nan 0.000 0.483 96 K N 1.252 121.532 120.400 -0.199 0.000 2.062 96 K HA 0.038 4.359 4.320 0.001 0.000 0.205 96 K C 0.514 176.743 176.600 -0.618 0.000 1.051 96 K CA 0.996 57.092 56.287 -0.319 0.000 0.941 96 K CB 0.024 32.413 32.500 -0.186 0.000 0.719 96 K HN 0.667 nan 8.250 nan 0.000 0.440 97 A N 2.621 125.165 122.820 -0.461 0.000 2.294 97 A HA 0.334 4.655 4.320 0.001 0.000 0.316 97 A C -0.825 176.432 177.584 -0.545 0.000 1.359 97 A CA -0.529 51.261 52.037 -0.413 0.000 0.956 97 A CB -0.302 18.590 19.000 -0.179 0.000 1.155 97 A HN 0.411 nan 8.150 nan 0.000 0.544 98 H N -0.462 118.389 119.070 -0.364 0.000 2.933 98 H HA 0.822 5.378 4.556 0.001 0.000 0.310 98 H C -0.222 175.056 175.328 -0.084 0.000 1.351 98 H CA -0.533 55.164 56.048 -0.585 0.000 1.137 98 H CB 0.504 29.918 29.762 -0.579 0.000 1.853 98 H HN 0.629 nan 8.280 nan 0.000 0.539 99 A N -0.195 122.817 122.820 0.320 0.000 2.259 99 A HA 0.279 4.599 4.320 0.001 0.000 0.278 99 A C 0.322 177.858 177.584 -0.081 0.000 1.107 99 A CA 0.101 52.160 52.037 0.036 0.000 0.828 99 A CB -0.030 18.784 19.000 -0.310 0.000 1.111 99 A HN 0.818 nan 8.150 nan 0.000 0.498 100 D N -0.770 119.525 120.400 -0.174 0.000 2.277 100 D HA 0.111 4.752 4.640 0.001 0.000 0.209 100 D C -0.009 176.177 176.300 -0.190 0.000 0.970 100 D CA 0.859 54.781 54.000 -0.130 0.000 0.874 100 D CB 0.474 41.222 40.800 -0.086 0.000 0.982 100 D HN 0.525 nan 8.370 nan 0.000 0.504 101 E N -0.634 119.341 120.200 -0.376 0.000 2.445 101 E HA 0.388 4.738 4.350 0.001 0.000 0.279 101 E C -1.380 174.797 176.600 -0.704 0.000 1.018 101 E CA -0.674 55.537 56.400 -0.315 0.000 0.816 101 E CB 1.925 31.533 29.700 -0.153 0.000 1.356 101 E HN -0.058 nan 8.360 nan 0.000 0.462 102 Y N -1.008 119.150 120.300 -0.237 0.000 2.504 102 Y HA 0.517 5.067 4.550 0.001 0.000 0.344 102 Y C -0.475 175.290 175.900 -0.225 0.000 1.023 102 Y CA -0.897 56.923 58.100 -0.467 0.000 1.020 102 Y CB 2.224 40.121 38.460 -0.937 0.000 1.282 102 Y HN 0.079 nan 8.280 nan 0.000 0.454 103 V N 2.417 122.331 119.914 0.002 0.000 2.525 103 V HA 0.690 4.811 4.120 0.001 0.000 0.299 103 V C -0.146 176.157 176.094 0.349 0.000 1.034 103 V CA -1.159 61.238 62.300 0.162 0.000 0.863 103 V CB 1.483 33.352 31.823 0.076 0.000 0.999 103 V HN 0.933 nan 8.190 nan 0.000 0.423 104 A N 4.902 127.968 122.820 0.410 0.000 2.511 104 A HA 0.392 4.713 4.320 0.001 0.000 0.242 104 A C 0.351 178.032 177.584 0.161 0.000 1.069 104 A CA 0.029 52.250 52.037 0.307 0.000 0.763 104 A CB 0.087 19.179 19.000 0.152 0.000 1.001 104 A HN 0.811 nan 8.150 nan 0.000 0.498 105 K N 2.115 122.581 120.400 0.110 0.000 2.218 105 K HA 0.345 4.665 4.320 0.001 0.000 0.276 105 K C -2.454 174.160 176.600 0.023 0.000 1.022 105 K CA -1.266 55.053 56.287 0.053 0.000 0.946 105 K CB 0.304 32.824 32.500 0.034 0.000 1.000 105 K HN 0.453 nan 8.250 nan 0.000 0.468 106 P HA 0.033 nan 4.420 nan 0.000 0.271 106 P C -0.858 176.464 177.300 0.038 0.000 1.226 106 P CA -0.313 62.801 63.100 0.025 0.000 0.765 106 P CB 0.567 32.277 31.700 0.016 0.000 0.835 107 V N 4.385 124.323 119.914 0.040 0.000 2.530 107 V HA 0.072 4.192 4.120 0.001 0.000 0.282 107 V C 0.396 176.512 176.094 0.037 0.000 1.048 107 V CA -0.046 62.282 62.300 0.046 0.000 0.997 107 V CB 0.598 32.446 31.823 0.041 0.000 0.987 107 V HN 0.499 nan 8.190 nan 0.000 0.477 108 D N 3.752 124.176 120.400 0.041 0.000 2.277 108 D HA 0.381 5.021 4.640 0.001 0.000 0.249 108 D C 0.917 177.240 176.300 0.039 0.000 1.134 108 D CA 0.082 54.104 54.000 0.036 0.000 0.863 108 D CB 2.023 42.845 40.800 0.037 0.000 1.143 108 D HN 0.572 nan 8.370 nan 0.000 0.458 109 A N 3.718 126.559 122.820 0.035 0.000 1.883 109 A HA -0.244 4.077 4.320 0.001 0.000 0.217 109 A C 1.746 179.362 177.584 0.053 0.000 1.186 109 A CA 1.887 53.948 52.037 0.040 0.000 0.624 109 A CB -0.347 18.674 19.000 0.035 0.000 0.822 109 A HN 0.691 nan 8.150 nan 0.000 0.444 110 D N -0.402 120.028 120.400 0.051 0.000 2.158 110 D HA -0.266 4.375 4.640 0.001 0.000 0.197 110 D C 1.820 178.166 176.300 0.078 0.000 0.995 110 D CA 1.872 55.908 54.000 0.061 0.000 0.846 110 D CB -0.681 40.146 40.800 0.046 0.000 0.941 110 D HN 0.534 nan 8.370 nan 0.000 0.456 111 Q N 0.160 119.999 119.800 0.066 0.000 2.083 111 Q HA -0.045 4.295 4.340 0.001 0.000 0.198 111 Q C 2.302 178.343 176.000 0.068 0.000 0.969 111 Q CA 0.662 56.507 55.803 0.069 0.000 0.838 111 Q CB -0.635 28.139 28.738 0.060 0.000 0.900 111 Q HN 0.317 nan 8.270 nan 0.000 0.436 112 L N 0.094 121.350 121.223 0.054 0.000 2.042 112 L HA -0.141 4.200 4.340 0.001 0.000 0.210 112 L C 2.077 178.978 176.870 0.051 0.000 1.076 112 L CA 1.669 56.529 54.840 0.032 0.000 0.749 112 L CB -0.877 41.193 42.059 0.019 0.000 0.893 112 L HN 0.268 nan 8.230 nan 0.000 0.432 113 V N 0.300 120.278 119.914 0.107 0.000 2.343 113 V HA -0.251 3.869 4.120 0.001 0.000 0.247 113 V C 2.754 179.035 176.094 0.312 0.000 1.051 113 V CA 1.896 64.327 62.300 0.218 0.000 1.036 113 V CB -0.643 31.321 31.823 0.234 0.000 0.654 113 V HN 0.504 nan 8.190 nan 0.000 0.451 114 E N 0.521 120.867 120.200 0.244 0.000 2.058 114 E HA -0.248 4.103 4.350 0.001 0.000 0.194 114 E C 2.441 179.094 176.600 0.089 0.000 0.997 114 E CA 1.392 57.934 56.400 0.236 0.000 0.801 114 E CB -0.132 29.662 29.700 0.156 0.000 0.746 114 E HN 0.396 nan 8.360 nan 0.000 0.450 115 R N 0.166 120.690 120.500 0.040 0.000 2.081 115 R HA -0.040 4.301 4.340 0.001 0.000 0.235 115 R C 2.328 178.578 176.300 -0.084 0.000 1.131 115 R CA 1.111 57.196 56.100 -0.024 0.000 0.960 115 R CB -1.030 29.253 30.300 -0.029 0.000 0.856 115 R HN 0.242 nan 8.270 nan 0.000 0.436 116 A N 0.716 123.481 122.820 -0.091 0.000 1.877 116 A HA -0.083 4.237 4.320 0.001 0.000 0.216 116 A C 2.456 179.915 177.584 -0.207 0.000 1.186 116 A CA 1.916 53.841 52.037 -0.186 0.000 0.620 116 A CB -1.184 17.630 19.000 -0.311 0.000 0.822 116 A HN 0.418 nan 8.150 nan 0.000 0.443 117 G N -0.687 107.933 108.800 -0.301 0.000 2.422 117 G HA2 0.015 3.975 3.960 0.001 0.000 0.218 117 G HA3 0.015 3.975 3.960 0.001 0.000 0.218 117 G C 1.630 176.182 174.900 -0.581 0.000 1.146 117 G CA 1.357 45.873 45.100 -0.974 0.000 0.769 117 G HN 0.850 nan 8.290 nan 0.000 0.547 118 A N -0.085 122.547 122.820 -0.314 0.000 2.066 118 A HA 0.296 4.617 4.320 0.001 0.000 0.218 118 A C 2.318 179.824 177.584 -0.129 0.000 1.157 118 A CA 0.770 52.705 52.037 -0.171 0.000 0.670 118 A CB -0.167 18.781 19.000 -0.086 0.000 0.804 118 A HN 0.371 nan 8.150 nan 0.000 0.453 119 L N -0.939 120.204 121.223 -0.133 0.000 2.202 119 L HA 0.126 4.467 4.340 0.001 0.000 0.205 119 L C 1.981 178.800 176.870 -0.084 0.000 1.083 119 L CA 1.190 55.971 54.840 -0.099 0.000 0.790 119 L CB -0.010 41.987 42.059 -0.103 0.000 0.942 119 L HN 0.638 nan 8.230 nan 0.000 0.452 120 I N -4.273 116.243 120.570 -0.089 0.000 4.338 120 I HA 0.528 4.699 4.170 0.001 0.000 0.329 120 I C 0.645 176.745 176.117 -0.029 0.000 1.378 120 I CA -0.205 61.072 61.300 -0.038 0.000 1.170 120 I CB 0.439 38.438 38.000 -0.002 0.000 1.206 120 I HN 0.079 nan 8.210 nan 0.000 0.432 121 G N 1.825 110.558 108.800 -0.111 0.000 2.758 121 G HA2 -0.190 3.771 3.960 0.001 0.000 0.686 121 G HA3 -0.190 3.771 3.960 0.001 0.000 0.686 121 G C -0.963 173.855 174.900 -0.137 0.000 1.389 121 G CA -0.666 44.349 45.100 -0.140 0.000 0.845 121 G HN 0.171 nan 8.290 nan 0.000 0.572 122 F N 1.857 121.804 119.950 -0.005 0.000 2.408 122 F HA 0.506 5.033 4.527 0.001 0.000 0.344 122 F C -0.373 175.278 175.800 -0.249 0.000 1.112 122 F CA -1.815 56.070 58.000 -0.192 0.000 1.096 122 F CB 1.967 40.888 39.000 -0.133 0.000 1.129 122 F HN 0.263 nan 8.300 nan 0.000 0.486 123 P HA -0.051 nan 4.420 nan 0.000 0.236 123 P C -0.410 176.789 177.300 -0.168 0.000 1.177 123 P CA 0.894 63.849 63.100 -0.241 0.000 0.773 123 P CB 0.441 31.880 31.700 -0.435 0.000 0.878 124 E N 0.000 120.149 120.200 -0.085 0.000 2.725 124 E HA 0.000 4.351 4.350 0.001 0.000 0.291 124 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 124 E CB 0.000 29.739 29.700 0.066 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440