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 2ce3_1_G DATA FIRST_RESID 15 DATA SEQUENCE SLTDSVYERL LSERIIFLGS EVNDEIANRL CAQILLLAAE DASKDISLYI DATA SEQUENCE NSPGGSISAG MAIYDTMVLA PCDIATYAMG MAASMGEFLL AAGTKGKRYA DATA SEQUENCE LPHARILMHQ PXXXXXXXXX XIAIQAEQFA VIKKEMFRLN AEFTGQPIER DATA SEQUENCE IEADSDRDRW FTAAEALEYG FVDHIIT 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.582 174.600 -0.031 0.000 1.055 15 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 15 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 16 L N 2.030 123.225 121.223 -0.045 0.000 1.994 16 L HA 0.063 4.414 4.340 0.018 0.000 0.208 16 L C 2.823 179.625 176.870 -0.113 0.000 1.071 16 L CA 3.073 57.869 54.840 -0.073 0.000 0.745 16 L CB -1.068 40.946 42.059 -0.074 0.000 0.892 16 L HN 1.140 nan 8.230 nan 0.000 0.431 17 T N -1.396 113.093 114.554 -0.109 0.000 2.635 17 T HA -0.265 4.096 4.350 0.018 0.000 0.267 17 T C 1.704 176.314 174.700 -0.150 0.000 1.040 17 T CA 2.136 64.132 62.100 -0.172 0.000 1.156 17 T CB -0.520 68.303 68.868 -0.075 0.000 0.863 17 T HN 0.497 nan 8.240 nan 0.000 0.430 18 D N 0.373 120.776 120.400 0.005 0.000 2.104 18 D HA -0.063 4.588 4.640 0.018 0.000 0.194 18 D C 2.459 178.775 176.300 0.027 0.000 0.994 18 D CA 1.497 55.550 54.000 0.088 0.000 0.830 18 D CB -0.883 39.955 40.800 0.064 0.000 0.959 18 D HN 0.478 nan 8.370 nan 0.000 0.452 19 S N -0.262 115.420 115.700 -0.030 0.000 2.359 19 S HA -0.173 4.307 4.470 0.018 0.000 0.223 19 S C 2.172 176.724 174.600 -0.080 0.000 1.039 19 S CA 1.372 59.546 58.200 -0.043 0.000 1.042 19 S CB -0.467 62.703 63.200 -0.051 0.000 0.915 19 S HN 0.078 nan 8.310 nan 0.000 0.439 20 V N 0.705 120.516 119.914 -0.172 0.000 2.282 20 V HA -0.208 3.923 4.120 0.018 0.000 0.249 20 V C 2.075 178.031 176.094 -0.230 0.000 1.057 20 V CA 2.281 64.430 62.300 -0.252 0.000 1.032 20 V CB -0.970 30.614 31.823 -0.399 0.000 0.645 20 V HN 0.642 nan 8.190 nan 0.000 0.447 21 Y N 0.261 120.481 120.300 -0.134 0.000 2.165 21 Y HA -0.304 4.262 4.550 0.028 0.000 0.286 21 Y C 2.665 178.529 175.900 -0.060 0.000 1.155 21 Y CA 1.858 59.877 58.100 -0.135 0.000 1.164 21 Y CB -0.149 38.230 38.460 -0.134 0.000 0.978 21 Y HN 0.341 nan 8.280 nan 0.000 0.513 22 E N 0.683 120.947 120.200 0.106 0.000 2.077 22 E HA -0.208 4.152 4.350 0.018 0.000 0.193 22 E C 2.140 178.766 176.600 0.042 0.000 0.989 22 E CA 1.250 57.690 56.400 0.067 0.000 0.800 22 E CB -0.087 29.638 29.700 0.042 0.000 0.746 22 E HN 0.293 nan 8.360 nan 0.000 0.452 23 R N -0.106 120.401 120.500 0.011 0.000 2.120 23 R HA -0.080 4.271 4.340 0.018 0.000 0.234 23 R C 2.456 178.765 176.300 0.016 0.000 1.123 23 R CA 1.350 57.450 56.100 0.000 0.000 0.975 23 R CB -0.272 30.011 30.300 -0.029 0.000 0.866 23 R HN 0.289 nan 8.270 nan 0.000 0.446 24 L N 0.332 121.572 121.223 0.029 0.000 2.217 24 L HA -0.125 4.226 4.340 0.018 0.000 0.211 24 L C 2.207 179.140 176.870 0.104 0.000 1.107 24 L CA 0.708 55.590 54.840 0.070 0.000 0.783 24 L CB -0.179 41.943 42.059 0.106 0.000 0.919 24 L HN 0.232 nan 8.230 nan 0.000 0.442 25 L N -0.991 120.293 121.223 0.102 0.000 2.131 25 L HA -0.193 4.157 4.340 0.018 0.000 0.210 25 L C 2.499 179.411 176.870 0.069 0.000 1.092 25 L CA 0.939 55.837 54.840 0.095 0.000 0.759 25 L CB -0.143 41.966 42.059 0.082 0.000 0.903 25 L HN 0.229 nan 8.230 nan 0.000 0.435 26 S N -0.698 115.034 115.700 0.053 0.000 2.453 26 S HA -0.083 4.398 4.470 0.018 0.000 0.231 26 S C 1.388 176.013 174.600 0.042 0.000 1.005 26 S CA 0.725 58.949 58.200 0.039 0.000 0.949 26 S CB -0.064 63.152 63.200 0.026 0.000 0.774 26 S HN 0.395 nan 8.310 nan 0.000 0.510 27 E N 0.851 121.081 120.200 0.051 0.000 2.465 27 E HA 0.156 4.517 4.350 0.018 0.000 0.191 27 E C 0.062 176.705 176.600 0.071 0.000 1.053 27 E CA -0.103 56.328 56.400 0.053 0.000 0.869 27 E CB -0.081 29.647 29.700 0.047 0.000 0.977 27 E HN 0.403 nan 8.360 nan 0.000 0.483 28 R N 0.279 120.825 120.500 0.078 0.000 3.641 28 R HA -0.178 4.173 4.340 0.018 0.000 0.286 28 R C -0.201 176.174 176.300 0.125 0.000 1.153 28 R CA 0.512 56.665 56.100 0.089 0.000 0.775 28 R CB -2.203 28.140 30.300 0.073 0.000 1.215 28 R HN 0.200 nan 8.270 nan 0.000 0.474 29 I N 1.867 122.531 120.570 0.156 0.000 2.354 29 I HA 0.471 4.652 4.170 0.018 0.000 0.292 29 I C 0.870 177.162 176.117 0.291 0.000 0.989 29 I CA -0.925 60.514 61.300 0.232 0.000 1.188 29 I CB 1.184 39.324 38.000 0.234 0.000 1.342 29 I HN 0.112 nan 8.210 nan 0.000 0.457 30 I N 1.591 122.342 120.570 0.301 0.000 3.239 30 I HA 0.646 4.827 4.170 0.018 0.000 0.314 30 I C -1.698 174.621 176.117 0.335 0.000 1.126 30 I CA -0.812 60.691 61.300 0.339 0.000 0.973 30 I CB 2.659 40.773 38.000 0.191 0.000 1.252 30 I HN 0.254 nan 8.210 nan 0.000 0.463 31 F N 2.359 122.358 119.950 0.081 0.000 2.574 31 F HA 0.578 5.112 4.527 0.013 0.000 0.313 31 F C -1.027 174.782 175.800 0.016 0.000 1.130 31 F CA -0.598 57.446 58.000 0.073 0.000 0.936 31 F CB 2.229 41.222 39.000 -0.011 0.000 1.219 31 F HN 0.342 nan 8.300 nan 0.000 0.445 32 L N 3.608 124.922 121.223 0.151 0.000 2.345 32 L HA 0.758 5.109 4.340 0.018 0.000 0.274 32 L C 0.006 176.961 176.870 0.141 0.000 0.999 32 L CA 0.216 55.127 54.840 0.118 0.000 0.849 32 L CB 1.225 43.336 42.059 0.086 0.000 1.220 32 L HN 0.681 nan 8.230 nan 0.000 0.422 33 G N 1.845 110.734 108.800 0.149 0.000 4.008 33 G HA2 0.330 4.301 3.960 0.018 0.000 0.278 33 G HA3 0.330 4.301 3.960 0.018 0.000 0.278 33 G C -0.046 174.920 174.900 0.111 0.000 1.021 33 G CA 0.570 45.776 45.100 0.176 0.000 0.833 33 G HN 0.727 nan 8.290 nan 0.000 0.454 34 S N -1.058 114.689 115.700 0.078 0.000 2.851 34 S HA 0.625 5.106 4.470 0.018 0.000 0.313 34 S C -0.478 174.155 174.600 0.055 0.000 1.163 34 S CA -0.613 57.622 58.200 0.058 0.000 0.850 34 S CB 1.939 65.163 63.200 0.040 0.000 1.245 34 S HN 0.068 nan 8.310 nan 0.000 0.558 35 E N -0.233 119.993 120.200 0.044 0.000 2.436 35 E HA 0.275 4.636 4.350 0.018 0.000 0.262 35 E C -1.027 175.599 176.600 0.044 0.000 1.063 35 E CA -0.172 56.253 56.400 0.042 0.000 0.944 35 E CB 0.498 30.215 29.700 0.029 0.000 0.950 35 E HN 0.433 nan 8.360 nan 0.000 0.444 36 V N 5.547 125.490 119.914 0.048 0.000 2.334 36 V HA 0.225 4.356 4.120 0.018 0.000 0.267 36 V C 0.171 176.288 176.094 0.038 0.000 1.040 36 V CA -0.095 62.234 62.300 0.049 0.000 0.866 36 V CB -0.011 31.849 31.823 0.062 0.000 1.019 36 V HN 0.726 nan 8.190 nan 0.000 0.468 37 N N 1.636 120.356 118.700 0.032 0.000 3.102 37 N HA 0.373 5.124 4.740 0.018 0.000 0.299 37 N C -0.186 175.339 175.510 0.025 0.000 1.482 37 N CA -0.855 52.211 53.050 0.025 0.000 0.785 37 N CB 1.500 39.998 38.487 0.018 0.000 1.680 37 N HN 0.161 nan 8.380 nan 0.000 0.594 38 D N 0.421 120.833 120.400 0.020 0.000 2.106 38 D HA -0.227 4.423 4.640 0.018 0.000 0.191 38 D C 1.472 177.783 176.300 0.019 0.000 0.997 38 D CA 1.781 55.793 54.000 0.020 0.000 0.834 38 D CB -0.339 40.470 40.800 0.015 0.000 0.956 38 D HN 0.682 nan 8.370 nan 0.000 0.448 39 E N 0.195 120.404 120.200 0.015 0.000 2.013 39 E HA -0.180 4.181 4.350 0.018 0.000 0.202 39 E C 2.006 178.615 176.600 0.014 0.000 1.018 39 E CA 1.112 57.519 56.400 0.013 0.000 0.834 39 E CB -0.275 29.431 29.700 0.010 0.000 0.770 39 E HN 0.086 nan 8.360 nan 0.000 0.459 40 I N 0.956 121.536 120.570 0.016 0.000 2.226 40 I HA -0.217 3.964 4.170 0.018 0.000 0.245 40 I C 2.388 178.520 176.117 0.026 0.000 1.100 40 I CA 1.487 62.797 61.300 0.018 0.000 1.374 40 I CB -1.851 36.163 38.000 0.023 0.000 1.057 40 I HN 0.270 nan 8.210 nan 0.000 0.413 41 A N 1.143 123.982 122.820 0.032 0.000 1.865 41 A HA -0.260 4.071 4.320 0.018 0.000 0.217 41 A C 2.176 179.781 177.584 0.035 0.000 1.191 41 A CA 2.222 54.283 52.037 0.040 0.000 0.623 41 A CB -1.219 17.806 19.000 0.042 0.000 0.826 41 A HN 0.538 nan 8.150 nan 0.000 0.444 42 N N -0.796 117.921 118.700 0.027 0.000 2.036 42 N HA -0.239 4.512 4.740 0.018 0.000 0.195 42 N C 1.923 177.446 175.510 0.021 0.000 1.037 42 N CA 1.607 54.671 53.050 0.023 0.000 0.855 42 N CB -0.227 38.271 38.487 0.018 0.000 1.033 42 N HN 0.372 nan 8.380 nan 0.000 0.423 43 R N 0.314 120.824 120.500 0.017 0.000 2.133 43 R HA -0.118 4.233 4.340 0.018 0.000 0.247 43 R C 1.956 178.267 176.300 0.019 0.000 1.151 43 R CA 0.994 57.102 56.100 0.012 0.000 0.971 43 R CB -0.356 29.944 30.300 0.001 0.000 0.866 43 R HN 0.240 nan 8.270 nan 0.000 0.447 44 L N -0.902 120.338 121.223 0.028 0.000 2.253 44 L HA 0.008 4.359 4.340 0.018 0.000 0.205 44 L C 1.664 178.558 176.870 0.041 0.000 1.078 44 L CA 1.294 56.157 54.840 0.038 0.000 0.805 44 L CB -0.384 41.704 42.059 0.048 0.000 0.963 44 L HN 0.183 nan 8.230 nan 0.000 0.459 45 C N -0.151 119.172 119.300 0.038 0.000 2.429 45 C HA -0.117 4.354 4.460 0.018 0.000 0.277 45 C C 2.985 177.991 174.990 0.027 0.000 1.262 45 C CA 0.781 59.819 59.018 0.033 0.000 1.733 45 C CB -1.497 26.261 27.740 0.031 0.000 2.010 45 C HN 0.676 nan 8.230 nan 0.000 0.483 46 A N -0.100 122.736 122.820 0.025 0.000 1.902 46 A HA -0.256 4.075 4.320 0.018 0.000 0.217 46 A C 2.082 179.682 177.584 0.027 0.000 1.181 46 A CA 1.743 53.794 52.037 0.023 0.000 0.623 46 A CB -0.636 18.375 19.000 0.020 0.000 0.818 46 A HN 0.746 nan 8.150 nan 0.000 0.443 47 Q N -0.662 119.157 119.800 0.032 0.000 2.050 47 Q HA -0.135 4.216 4.340 0.018 0.000 0.202 47 Q C 2.055 178.080 176.000 0.042 0.000 0.980 47 Q CA 1.628 57.456 55.803 0.040 0.000 0.840 47 Q CB -0.341 28.426 28.738 0.049 0.000 0.898 47 Q HN 0.735 nan 8.270 nan 0.000 0.424 48 I N 0.217 120.811 120.570 0.040 0.000 2.127 48 I HA -0.313 3.868 4.170 0.018 0.000 0.241 48 I C 2.034 178.166 176.117 0.025 0.000 1.075 48 I CA 0.840 62.160 61.300 0.034 0.000 1.334 48 I CB -0.267 37.750 38.000 0.028 0.000 1.040 48 I HN 0.204 nan 8.210 nan 0.000 0.405 49 L N -0.007 121.229 121.223 0.021 0.000 2.043 49 L HA -0.248 4.103 4.340 0.018 0.000 0.212 49 L C 2.304 179.185 176.870 0.019 0.000 1.075 49 L CA 1.726 56.575 54.840 0.016 0.000 0.752 49 L CB -0.941 41.127 42.059 0.015 0.000 0.891 49 L HN 0.258 nan 8.230 nan 0.000 0.432 50 L N -1.633 119.604 121.223 0.023 0.000 1.989 50 L HA -0.264 4.087 4.340 0.018 0.000 0.211 50 L C 2.439 179.324 176.870 0.026 0.000 1.071 50 L CA 1.364 56.218 54.840 0.024 0.000 0.749 50 L CB -0.228 41.848 42.059 0.028 0.000 0.890 50 L HN 0.244 nan 8.230 nan 0.000 0.431 51 L N 0.018 121.260 121.223 0.031 0.000 2.017 51 L HA -0.168 4.183 4.340 0.018 0.000 0.208 51 L C 2.863 179.749 176.870 0.026 0.000 1.073 51 L CA 2.108 56.968 54.840 0.034 0.000 0.745 51 L CB -1.630 40.455 42.059 0.043 0.000 0.894 51 L HN 0.246 nan 8.230 nan 0.000 0.432 52 A N -0.866 121.967 122.820 0.022 0.000 1.933 52 A HA -0.134 4.197 4.320 0.018 0.000 0.218 52 A C 2.466 180.058 177.584 0.014 0.000 1.175 52 A CA 1.786 53.832 52.037 0.015 0.000 0.628 52 A CB -0.766 18.239 19.000 0.010 0.000 0.814 52 A HN 0.403 nan 8.150 nan 0.000 0.444 53 A N -0.528 122.301 122.820 0.015 0.000 1.929 53 A HA -0.107 4.224 4.320 0.018 0.000 0.216 53 A C 1.935 179.527 177.584 0.014 0.000 1.176 53 A CA 1.580 53.625 52.037 0.013 0.000 0.628 53 A CB -0.420 18.588 19.000 0.013 0.000 0.816 53 A HN 0.607 nan 8.150 nan 0.000 0.444 54 E N -0.972 119.238 120.200 0.018 0.000 2.047 54 E HA -0.116 4.245 4.350 0.018 0.000 0.191 54 E C -0.237 176.374 176.600 0.018 0.000 0.987 54 E CA 1.160 57.571 56.400 0.018 0.000 0.799 54 E CB 0.198 29.911 29.700 0.022 0.000 0.752 54 E HN 0.483 nan 8.360 nan 0.000 0.449 55 D N -2.352 118.059 120.400 0.019 0.000 2.591 55 D HA 0.185 4.836 4.640 0.018 0.000 0.222 55 D C -0.452 175.858 176.300 0.017 0.000 1.360 55 D CA -0.060 53.951 54.000 0.018 0.000 0.967 55 D CB 1.375 42.188 40.800 0.020 0.000 1.456 55 D HN 0.006 nan 8.370 nan 0.000 0.588 56 A N 2.386 125.214 122.820 0.014 0.000 2.119 56 A HA -0.030 4.301 4.320 0.018 0.000 0.216 56 A C 1.838 179.429 177.584 0.012 0.000 1.152 56 A CA 1.661 53.705 52.037 0.011 0.000 0.708 56 A CB -0.019 18.986 19.000 0.008 0.000 0.805 56 A HN 0.506 nan 8.150 nan 0.000 0.460 57 S N -1.142 114.566 115.700 0.013 0.000 2.475 57 S HA 0.141 4.622 4.470 0.018 0.000 0.224 57 S C 0.856 175.467 174.600 0.018 0.000 1.042 57 S CA 0.271 58.480 58.200 0.014 0.000 0.935 57 S CB -0.199 63.008 63.200 0.013 0.000 0.801 57 S HN 0.257 nan 8.310 nan 0.000 0.509 58 K N 2.709 123.122 120.400 0.022 0.000 2.298 58 K HA 0.261 4.592 4.320 0.018 0.000 0.280 58 K C -0.986 175.634 176.600 0.033 0.000 1.032 58 K CA -0.264 56.039 56.287 0.028 0.000 0.958 58 K CB 0.291 32.809 32.500 0.029 0.000 0.978 58 K HN 0.121 nan 8.250 nan 0.000 0.472 59 D N 2.428 122.852 120.400 0.041 0.000 2.423 59 D HA 0.082 4.733 4.640 0.018 0.000 0.238 59 D C -0.066 176.270 176.300 0.060 0.000 1.142 59 D CA 0.373 54.403 54.000 0.050 0.000 0.884 59 D CB 0.380 41.218 40.800 0.064 0.000 1.199 59 D HN 0.368 nan 8.370 nan 0.000 0.438 60 I N 1.092 121.699 120.570 0.061 0.000 2.392 60 I HA 0.145 4.326 4.170 0.018 0.000 0.295 60 I C 0.265 176.441 176.117 0.098 0.000 0.985 60 I CA -0.424 60.921 61.300 0.075 0.000 1.221 60 I CB 1.474 39.510 38.000 0.060 0.000 1.366 60 I HN 0.049 nan 8.210 nan 0.000 0.467 61 S N 6.164 121.942 115.700 0.129 0.000 2.429 61 S HA 0.491 4.972 4.470 0.018 0.000 0.302 61 S C -0.682 173.993 174.600 0.125 0.000 1.115 61 S CA -0.436 57.858 58.200 0.157 0.000 1.095 61 S CB 1.048 64.364 63.200 0.194 0.000 0.987 61 S HN 0.346 nan 8.310 nan 0.000 0.474 62 L N 5.530 126.789 121.223 0.060 0.000 2.294 62 L HA 0.528 4.878 4.340 0.018 0.000 0.283 62 L C -1.726 175.083 176.870 -0.101 0.000 1.015 62 L CA -0.411 54.442 54.840 0.020 0.000 0.831 62 L CB 0.151 42.225 42.059 0.026 0.000 1.217 62 L HN 0.543 nan 8.230 nan 0.000 0.420 63 Y N 5.690 125.838 120.300 -0.253 0.000 2.350 63 Y HA 0.509 5.068 4.550 0.016 0.000 0.340 63 Y C 0.083 175.818 175.900 -0.274 0.000 1.006 63 Y CA -0.044 57.834 58.100 -0.370 0.000 1.166 63 Y CB 0.967 38.871 38.460 -0.926 0.000 1.168 63 Y HN 0.461 nan 8.280 nan 0.000 0.502 64 I N 3.849 124.424 120.570 0.008 0.000 2.404 64 I HA 0.308 4.489 4.170 0.018 0.000 0.293 64 I C -0.390 175.774 176.117 0.078 0.000 0.992 64 I CA -0.392 60.934 61.300 0.043 0.000 1.149 64 I CB 1.408 39.431 38.000 0.039 0.000 1.315 64 I HN 0.651 nan 8.210 nan 0.000 0.446 65 N N 4.304 123.062 118.700 0.098 0.000 2.747 65 N HA 0.349 5.100 4.740 0.018 0.000 0.262 65 N C -1.621 173.950 175.510 0.102 0.000 1.261 65 N CA -0.087 53.027 53.050 0.107 0.000 0.809 65 N CB 0.852 39.421 38.487 0.137 0.000 1.450 65 N HN 0.601 nan 8.380 nan 0.000 0.560 66 S N 3.231 118.982 115.700 0.084 0.000 2.583 66 S HA 0.336 4.817 4.470 0.018 0.000 0.294 66 S C -2.647 171.998 174.600 0.075 0.000 1.121 66 S CA -0.748 57.500 58.200 0.079 0.000 0.910 66 S CB 1.589 64.838 63.200 0.082 0.000 1.102 66 S HN 0.379 nan 8.310 nan 0.000 0.451 67 P HA 0.223 nan 4.420 nan 0.000 0.247 67 P C 1.246 178.598 177.300 0.088 0.000 1.225 67 P CA 1.387 64.533 63.100 0.076 0.000 0.768 67 P CB -0.648 31.084 31.700 0.053 0.000 1.020 68 G N -0.233 108.619 108.800 0.087 0.000 2.523 68 G HA2 0.038 4.009 3.960 0.018 0.000 0.271 68 G HA3 0.038 4.009 3.960 0.018 0.000 0.271 68 G C 0.316 175.258 174.900 0.070 0.000 1.146 68 G CA 0.158 45.313 45.100 0.092 0.000 0.961 68 G HN 0.728 nan 8.290 nan 0.000 0.549 69 G N -1.687 107.151 108.800 0.064 0.000 2.253 69 G HA2 0.402 4.373 3.960 0.018 0.000 0.190 69 G HA3 0.402 4.373 3.960 0.018 0.000 0.190 69 G C 0.507 175.433 174.900 0.043 0.000 1.274 69 G CA 1.186 46.312 45.100 0.044 0.000 1.275 69 G HN 2.473 nan 8.290 nan 0.000 0.518 70 S N 0.495 116.216 115.700 0.035 0.000 2.533 70 S HA 0.402 4.883 4.470 0.018 0.000 0.282 70 S C 1.885 176.499 174.600 0.023 0.000 1.304 70 S CA 0.188 58.410 58.200 0.037 0.000 1.063 70 S CB 0.099 63.317 63.200 0.030 0.000 0.881 70 S HN 0.638 nan 8.310 nan 0.000 0.493 71 I N 4.170 124.758 120.570 0.031 0.000 2.179 71 I HA -0.180 4.001 4.170 0.018 0.000 0.242 71 I C 2.579 178.657 176.117 -0.065 0.000 1.088 71 I CA 1.479 62.746 61.300 -0.055 0.000 1.357 71 I CB -0.759 37.187 38.000 -0.090 0.000 1.051 71 I HN 0.810 nan 8.210 nan 0.000 0.409 72 S N 1.501 117.197 115.700 -0.008 0.000 2.382 72 S HA -0.130 4.351 4.470 0.018 0.000 0.228 72 S C 2.251 176.857 174.600 0.010 0.000 1.027 72 S CA 0.937 59.136 58.200 -0.003 0.000 0.991 72 S CB -0.634 62.578 63.200 0.021 0.000 0.823 72 S HN 0.457 nan 8.310 nan 0.000 0.469 73 A N 2.288 125.119 122.820 0.018 0.000 1.877 73 A HA 0.161 4.492 4.320 0.018 0.000 0.216 73 A C 2.433 180.043 177.584 0.043 0.000 1.186 73 A CA 1.643 53.698 52.037 0.031 0.000 0.620 73 A CB -1.757 17.262 19.000 0.032 0.000 0.822 73 A HN 0.593 nan 8.150 nan 0.000 0.443 74 G N -0.998 107.817 108.800 0.025 0.000 2.442 74 G HA2 -0.212 3.759 3.960 0.018 0.000 0.219 74 G HA3 -0.212 3.759 3.960 0.018 0.000 0.219 74 G C 1.463 176.417 174.900 0.090 0.000 1.141 74 G CA 1.336 46.465 45.100 0.048 0.000 0.763 74 G HN 0.352 nan 8.290 nan 0.000 0.554 75 M N 1.007 120.621 119.600 0.023 0.000 2.254 75 M HA 0.163 4.654 4.480 0.018 0.000 0.265 75 M C 2.956 179.359 176.300 0.172 0.000 1.066 75 M CA 0.917 56.284 55.300 0.112 0.000 1.123 75 M CB -1.115 31.496 32.600 0.018 0.000 1.388 75 M HN 0.313 nan 8.290 nan 0.000 0.425 76 A N 0.750 123.631 122.820 0.102 0.000 1.877 76 A HA -0.138 4.193 4.320 0.018 0.000 0.216 76 A C 2.261 179.904 177.584 0.097 0.000 1.186 76 A CA 1.409 53.496 52.037 0.083 0.000 0.620 76 A CB -0.805 18.228 19.000 0.056 0.000 0.822 76 A HN 0.426 nan 8.150 nan 0.000 0.443 77 I N -2.009 118.635 120.570 0.123 0.000 2.142 77 I HA -0.272 3.909 4.170 0.018 0.000 0.240 77 I C 2.475 178.696 176.117 0.174 0.000 1.078 77 I CA 1.870 63.249 61.300 0.132 0.000 1.343 77 I CB -0.504 37.581 38.000 0.140 0.000 1.046 77 I HN 0.531 nan 8.210 nan 0.000 0.405 78 Y N 2.048 122.444 120.300 0.161 0.000 2.114 78 Y HA -0.356 4.203 4.550 0.014 0.000 0.282 78 Y C 2.139 178.125 175.900 0.143 0.000 1.165 78 Y CA 1.974 60.199 58.100 0.210 0.000 1.148 78 Y CB -0.591 38.130 38.460 0.436 0.000 0.972 78 Y HN 0.195 nan 8.280 nan 0.000 0.504 79 D N -0.784 119.624 120.400 0.013 0.000 2.123 79 D HA -0.169 4.482 4.640 0.018 0.000 0.196 79 D C 2.169 178.399 176.300 -0.117 0.000 0.992 79 D CA 2.140 56.077 54.000 -0.105 0.000 0.833 79 D CB -0.406 40.411 40.800 0.028 0.000 0.954 79 D HN 0.435 nan 8.370 nan 0.000 0.455 80 T N 0.157 114.685 114.554 -0.043 0.000 2.746 80 T HA -0.129 4.232 4.350 0.018 0.000 0.267 80 T C 2.105 176.767 174.700 -0.063 0.000 1.039 80 T CA 0.942 63.022 62.100 -0.034 0.000 1.142 80 T CB -0.177 68.694 68.868 0.006 0.000 0.866 80 T HN 0.160 nan 8.240 nan 0.000 0.444 81 M N 0.634 120.188 119.600 -0.078 0.000 2.080 81 M HA -0.121 4.370 4.480 0.018 0.000 0.260 81 M C 2.472 178.680 176.300 -0.153 0.000 1.068 81 M CA 1.408 56.654 55.300 -0.090 0.000 1.109 81 M CB -0.704 31.862 32.600 -0.056 0.000 1.342 81 M HN 0.094 nan 8.290 nan 0.000 0.405 82 V N 0.697 120.435 119.914 -0.293 0.000 2.295 82 V HA -0.271 3.860 4.120 0.018 0.000 0.246 82 V C 2.348 178.363 176.094 -0.131 0.000 1.049 82 V CA 1.619 63.767 62.300 -0.253 0.000 1.024 82 V CB -0.897 30.705 31.823 -0.368 0.000 0.648 82 V HN 0.528 nan 8.190 nan 0.000 0.447 83 L N 0.930 122.085 121.223 -0.114 0.000 2.081 83 L HA -0.080 4.271 4.340 0.018 0.000 0.212 83 L C 1.517 178.362 176.870 -0.041 0.000 1.080 83 L CA 2.002 56.804 54.840 -0.062 0.000 0.754 83 L CB -1.058 40.972 42.059 -0.049 0.000 0.893 83 L HN 0.378 nan 8.230 nan 0.000 0.433 84 A N 0.720 123.515 122.820 -0.041 0.000 2.548 84 A HA 0.188 4.519 4.320 0.018 0.000 0.247 84 A C -1.331 176.240 177.584 -0.021 0.000 1.067 84 A CA -0.696 51.327 52.037 -0.023 0.000 0.757 84 A CB -0.241 18.749 19.000 -0.016 0.000 0.996 84 A HN 0.329 nan 8.150 nan 0.000 0.504 85 P HA -0.068 nan 4.420 nan 0.000 0.216 85 P C 0.754 178.050 177.300 -0.006 0.000 1.153 85 P CA 1.141 64.236 63.100 -0.009 0.000 0.848 85 P CB -0.416 31.282 31.700 -0.003 0.000 0.787 86 C N -0.755 118.544 119.300 -0.001 0.000 2.649 86 C HA 0.354 4.825 4.460 0.018 0.000 0.377 86 C C 0.483 175.473 174.990 0.000 0.000 1.321 86 C CA -1.329 57.692 59.018 0.004 0.000 2.368 86 C CB -0.568 27.180 27.740 0.013 0.000 2.597 86 C HN 0.095 nan 8.230 nan 0.000 0.678 87 D N 0.498 120.901 120.400 0.005 0.000 2.399 87 D HA 0.430 5.081 4.640 0.018 0.000 0.241 87 D C -0.191 176.113 176.300 0.008 0.000 1.133 87 D CA 0.332 54.333 54.000 0.001 0.000 0.890 87 D CB 0.449 41.254 40.800 0.009 0.000 1.201 87 D HN 0.547 nan 8.370 nan 0.000 0.432 88 I N 1.727 122.292 120.570 -0.008 0.000 2.420 88 I HA 0.351 4.532 4.170 0.018 0.000 0.282 88 I C -0.059 176.048 176.117 -0.017 0.000 1.019 88 I CA -0.838 60.461 61.300 -0.001 0.000 1.130 88 I CB 1.505 39.498 38.000 -0.012 0.000 1.262 88 I HN 0.283 nan 8.210 nan 0.000 0.454 89 A N 4.703 127.536 122.820 0.023 0.000 2.401 89 A HA 0.677 5.008 4.320 0.018 0.000 0.259 89 A C 0.305 177.857 177.584 -0.053 0.000 1.103 89 A CA -0.142 51.899 52.037 0.006 0.000 0.789 89 A CB 0.286 19.366 19.000 0.133 0.000 1.035 89 A HN 0.694 nan 8.150 nan 0.000 0.491 90 T N -0.537 113.909 114.554 -0.180 0.000 2.887 90 T HA 0.673 5.034 4.350 0.018 0.000 0.288 90 T C -1.073 173.436 174.700 -0.320 0.000 1.021 90 T CA -0.417 61.583 62.100 -0.167 0.000 1.000 90 T CB 0.972 69.760 68.868 -0.133 0.000 1.034 90 T HN 0.390 nan 8.240 nan 0.000 0.467 91 Y N 0.493 120.648 120.300 -0.241 0.000 2.346 91 Y HA 0.601 5.161 4.550 0.016 0.000 0.332 91 Y C 0.265 176.100 175.900 -0.108 0.000 0.985 91 Y CA -1.184 56.780 58.100 -0.228 0.000 1.112 91 Y CB 1.766 39.808 38.460 -0.698 0.000 1.170 91 Y HN 1.056 nan 8.280 nan 0.000 0.447 92 A N 5.001 127.878 122.820 0.095 0.000 2.347 92 A HA 0.393 4.724 4.320 0.018 0.000 0.287 92 A C 0.658 178.329 177.584 0.146 0.000 1.199 92 A CA -0.235 51.855 52.037 0.089 0.000 0.851 92 A CB 0.289 19.319 19.000 0.049 0.000 1.118 92 A HN 1.093 nan 8.150 nan 0.000 0.525 93 M N 2.835 122.524 119.600 0.149 0.000 2.777 93 M HA 0.271 4.762 4.480 0.018 0.000 0.244 93 M C 1.158 177.544 176.300 0.143 0.000 1.457 93 M CA 1.480 56.885 55.300 0.175 0.000 1.174 93 M CB 0.383 33.109 32.600 0.210 0.000 1.321 93 M HN 0.677 nan 8.290 nan 0.000 0.546 94 G N 1.043 109.916 108.800 0.121 0.000 2.508 94 G HA2 0.279 4.250 3.960 0.018 0.000 0.217 94 G HA3 0.279 4.250 3.960 0.018 0.000 0.217 94 G C -0.032 174.920 174.900 0.087 0.000 2.004 94 G CA -0.400 44.763 45.100 0.104 0.000 0.750 94 G HN 0.337 nan 8.290 nan 0.000 0.730 95 M N 1.239 120.882 119.600 0.072 0.000 2.423 95 M HA 0.697 5.188 4.480 0.018 0.000 0.335 95 M C -1.270 175.062 176.300 0.053 0.000 1.177 95 M CA -0.744 54.589 55.300 0.056 0.000 1.038 95 M CB 2.185 34.813 32.600 0.047 0.000 1.641 95 M HN 0.315 nan 8.290 nan 0.000 0.455 96 A N 3.733 126.570 122.820 0.029 0.000 2.483 96 A HA 0.797 5.127 4.320 0.018 0.000 0.308 96 A C -1.105 176.482 177.584 0.005 0.000 1.291 96 A CA -0.531 51.515 52.037 0.016 0.000 0.774 96 A CB 0.332 19.320 19.000 -0.020 0.000 1.134 96 A HN 0.926 nan 8.150 nan 0.000 0.471 97 A N 2.145 124.998 122.820 0.055 0.000 2.350 97 A HA 0.840 5.171 4.320 0.018 0.000 0.324 97 A C 0.988 178.656 177.584 0.140 0.000 1.118 97 A CA 0.299 52.389 52.037 0.088 0.000 0.783 97 A CB 0.434 19.512 19.000 0.130 0.000 1.236 97 A HN 2.538 nan 8.150 nan 0.000 0.457 98 S N 2.250 118.054 115.700 0.174 0.000 4.149 98 S HA -0.375 4.106 4.470 0.018 0.000 0.539 98 S C 1.466 176.177 174.600 0.186 0.000 1.811 98 S CA 1.974 60.295 58.200 0.203 0.000 4.174 98 S CB -1.343 61.997 63.200 0.233 0.000 0.756 98 S HN 1.005 nan 8.310 nan 0.000 0.470 99 M N 2.765 122.456 119.600 0.151 0.000 2.267 99 M HA 0.025 4.516 4.480 0.018 0.000 0.263 99 M C 2.560 178.977 176.300 0.196 0.000 1.063 99 M CA 1.887 57.281 55.300 0.157 0.000 1.090 99 M CB -2.497 30.152 32.600 0.082 0.000 1.392 99 M HN 0.830 nan 8.290 nan 0.000 0.422 100 G N -0.214 108.672 108.800 0.144 0.000 2.418 100 G HA2 -0.244 3.727 3.960 0.018 0.000 0.217 100 G HA3 -0.244 3.727 3.960 0.018 0.000 0.217 100 G C 1.496 176.457 174.900 0.102 0.000 1.158 100 G CA 0.904 46.072 45.100 0.114 0.000 0.771 100 G HN 0.497 nan 8.290 nan 0.000 0.545 101 E N 0.235 120.492 120.200 0.096 0.000 2.072 101 E HA -0.139 4.222 4.350 0.018 0.000 0.191 101 E C 2.135 178.838 176.600 0.172 0.000 0.985 101 E CA 0.688 57.114 56.400 0.044 0.000 0.801 101 E CB -0.419 29.253 29.700 -0.046 0.000 0.750 101 E HN 0.372 nan 8.360 nan 0.000 0.452 102 F N 1.013 121.029 119.950 0.111 0.000 2.095 102 F HA -0.242 4.295 4.527 0.017 0.000 0.298 102 F C 2.081 177.938 175.800 0.094 0.000 1.104 102 F CA 1.140 59.230 58.000 0.150 0.000 1.232 102 F CB -0.165 38.908 39.000 0.121 0.000 0.987 102 F HN 0.066 nan 8.300 nan 0.000 0.475 103 L N -0.154 121.215 121.223 0.242 0.000 2.141 103 L HA -0.135 4.216 4.340 0.018 0.000 0.209 103 L C 2.266 179.109 176.870 -0.044 0.000 1.094 103 L CA 1.237 56.148 54.840 0.118 0.000 0.763 103 L CB -1.609 40.563 42.059 0.188 0.000 0.908 103 L HN 0.323 nan 8.230 nan 0.000 0.437 104 L N 0.021 121.228 121.223 -0.028 0.000 1.994 104 L HA -0.118 4.233 4.340 0.018 0.000 0.208 104 L C 2.486 179.263 176.870 -0.154 0.000 1.071 104 L CA 2.128 56.924 54.840 -0.075 0.000 0.745 104 L CB -0.868 41.167 42.059 -0.040 0.000 0.892 104 L HN 0.160 nan 8.230 nan 0.000 0.431 105 A N -0.481 122.262 122.820 -0.130 0.000 2.019 105 A HA -0.022 4.308 4.320 0.018 0.000 0.219 105 A C 2.352 179.542 177.584 -0.657 0.000 1.164 105 A CA 1.424 53.350 52.037 -0.184 0.000 0.644 105 A CB -1.123 17.921 19.000 0.074 0.000 0.805 105 A HN 0.602 nan 8.150 nan 0.000 0.449 106 A N -0.074 122.202 122.820 -0.906 0.000 2.172 106 A HA 0.351 4.682 4.320 0.018 0.000 0.216 106 A C 1.532 178.758 177.584 -0.597 0.000 1.154 106 A CA 0.828 52.109 52.037 -1.261 0.000 0.701 106 A CB -1.196 17.355 19.000 -0.748 0.000 0.789 106 A HN 0.756 nan 8.150 nan 0.000 0.465 107 G N -0.614 107.955 108.800 -0.384 0.000 2.690 107 G HA2 0.337 4.308 3.960 0.018 0.000 0.239 107 G HA3 0.337 4.308 3.960 0.018 0.000 0.239 107 G C 0.123 174.881 174.900 -0.236 0.000 1.233 107 G CA 0.192 45.148 45.100 -0.240 0.000 0.847 107 G HN 0.229 nan 8.290 nan 0.000 0.588 108 T N 1.321 115.781 114.554 -0.156 0.000 2.822 108 T HA 0.065 4.426 4.350 0.018 0.000 0.288 108 T C 0.785 175.395 174.700 -0.150 0.000 0.991 108 T CA 0.301 62.326 62.100 -0.124 0.000 1.176 108 T CB 0.277 69.102 68.868 -0.073 0.000 0.951 108 T HN 0.420 nan 8.240 nan 0.000 0.526 109 K N 2.414 122.732 120.400 -0.136 0.000 2.504 109 K HA 0.240 4.571 4.320 0.018 0.000 0.278 109 K C 1.452 177.973 176.600 -0.131 0.000 1.025 109 K CA 1.452 57.655 56.287 -0.140 0.000 1.093 109 K CB -0.308 32.134 32.500 -0.096 0.000 0.873 109 K HN 0.873 nan 8.250 nan 0.000 0.483 110 G N 3.028 111.717 108.800 -0.185 0.000 2.241 110 G HA2 -0.312 3.659 3.960 0.018 0.000 0.244 110 G HA3 -0.312 3.659 3.960 0.018 0.000 0.244 110 G C 0.227 175.023 174.900 -0.175 0.000 0.998 110 G CA 0.304 45.315 45.100 -0.148 0.000 0.621 110 G HN 0.548 nan 8.290 nan 0.000 0.519 111 K N 0.513 120.762 120.400 -0.251 0.000 3.045 111 K HA 0.342 4.673 4.320 0.018 0.000 0.211 111 K C 0.216 176.508 176.600 -0.513 0.000 1.141 111 K CA -0.348 55.754 56.287 -0.308 0.000 1.036 111 K CB 0.702 33.180 32.500 -0.037 0.000 0.851 111 K HN 0.246 nan 8.250 nan 0.000 0.462 112 R N 0.890 120.978 120.500 -0.687 0.000 2.360 112 R HA 0.352 4.703 4.340 0.018 0.000 0.318 112 R C -1.148 174.755 176.300 -0.661 0.000 0.950 112 R CA -0.659 55.118 56.100 -0.538 0.000 0.837 112 R CB 0.946 31.038 30.300 -0.347 0.000 1.165 112 R HN 0.041 nan 8.270 nan 0.000 0.458 113 Y N 0.542 120.634 120.300 -0.346 0.000 2.429 113 Y HA 0.618 5.178 4.550 0.017 0.000 0.342 113 Y C 0.140 175.977 175.900 -0.105 0.000 1.004 113 Y CA -1.047 56.915 58.100 -0.230 0.000 1.075 113 Y CB 2.161 40.389 38.460 -0.388 0.000 1.214 113 Y HN 0.582 nan 8.280 nan 0.000 0.455 114 A N 2.985 125.886 122.820 0.136 0.000 2.330 114 A HA 0.738 5.069 4.320 0.018 0.000 0.327 114 A C -1.216 176.467 177.584 0.165 0.000 1.155 114 A CA -0.635 51.475 52.037 0.122 0.000 0.803 114 A CB 0.619 19.663 19.000 0.074 0.000 1.208 114 A HN 0.668 nan 8.150 nan 0.000 0.477 115 L N 2.931 124.255 121.223 0.169 0.000 2.436 115 L HA 0.342 4.693 4.340 0.018 0.000 0.265 115 L C -1.347 175.584 176.870 0.101 0.000 1.168 115 L CA -1.146 53.791 54.840 0.160 0.000 0.815 115 L CB 0.386 42.556 42.059 0.185 0.000 1.109 115 L HN 0.493 nan 8.230 nan 0.000 0.462 116 P HA -0.154 nan 4.420 nan 0.000 0.217 116 P C 0.368 177.514 177.300 -0.256 0.000 1.148 116 P CA 1.617 64.641 63.100 -0.127 0.000 0.828 116 P CB 0.108 31.681 31.700 -0.210 0.000 0.783 117 H N -2.305 116.823 119.070 0.098 0.000 2.542 117 H HA 0.472 5.039 4.556 0.018 0.000 0.283 117 H C 0.648 176.039 175.328 0.105 0.000 1.059 117 H CA -0.418 55.689 56.048 0.098 0.000 1.162 117 H CB -0.137 29.674 29.762 0.081 0.000 1.539 117 H HN 0.061 nan 8.280 nan 0.000 0.543 118 A N 1.101 124.019 122.820 0.164 0.000 2.406 118 A HA 0.455 4.786 4.320 0.018 0.000 0.243 118 A C 0.183 177.856 177.584 0.148 0.000 1.082 118 A CA -0.087 52.035 52.037 0.141 0.000 0.786 118 A CB 0.334 19.403 19.000 0.116 0.000 1.029 118 A HN 0.472 nan 8.150 nan 0.000 0.495 119 R N 0.093 120.671 120.500 0.131 0.000 2.514 119 R HA 0.495 4.846 4.340 0.018 0.000 0.296 119 R C -1.742 174.624 176.300 0.109 0.000 1.012 119 R CA -0.361 55.846 56.100 0.177 0.000 0.897 119 R CB 1.576 31.963 30.300 0.145 0.000 1.184 119 R HN 0.604 nan 8.270 nan 0.000 0.440 120 I N 4.298 124.933 120.570 0.109 0.000 2.336 120 I HA 0.302 4.483 4.170 0.018 0.000 0.292 120 I C -0.992 175.154 176.117 0.049 0.000 0.991 120 I CA -0.355 60.891 61.300 -0.090 0.000 1.227 120 I CB 1.352 39.049 38.000 -0.504 0.000 1.366 120 I HN 0.330 nan 8.210 nan 0.000 0.466 121 L N 7.144 128.358 121.223 -0.016 0.000 2.341 121 L HA 0.581 4.931 4.340 0.018 0.000 0.278 121 L C -0.293 176.527 176.870 -0.083 0.000 1.005 121 L CA -0.277 54.559 54.840 -0.008 0.000 0.818 121 L CB 1.567 43.589 42.059 -0.060 0.000 1.259 121 L HN 0.448 nan 8.230 nan 0.000 0.418 122 M N 2.922 122.480 119.600 -0.071 0.000 2.423 122 M HA 0.531 5.021 4.480 0.018 0.000 0.335 122 M C -1.069 175.128 176.300 -0.172 0.000 1.177 122 M CA -0.605 54.697 55.300 0.004 0.000 1.038 122 M CB 1.566 34.275 32.600 0.182 0.000 1.641 122 M HN 0.444 nan 8.290 nan 0.000 0.455 123 H N 1.037 120.219 119.070 0.186 0.000 3.085 123 H HA 0.207 4.773 4.556 0.017 0.000 0.356 123 H C -1.050 174.395 175.328 0.195 0.000 1.178 123 H CA -0.675 55.469 56.048 0.160 0.000 1.214 123 H CB 1.597 31.432 29.762 0.121 0.000 1.881 123 H HN 0.518 nan 8.280 nan 0.000 0.538 124 Q N 3.182 123.181 119.800 0.332 0.000 2.255 124 Q HA 0.158 4.509 4.340 0.018 0.000 0.280 124 Q C -2.077 174.059 176.000 0.227 0.000 1.068 124 Q CA -1.023 54.952 55.803 0.286 0.000 0.911 124 Q CB 0.704 29.582 28.738 0.232 0.000 1.157 124 Q HN 0.384 nan 8.270 nan 0.000 0.380 137 A N 2.533 125.355 122.820 0.003 0.000 1.930 137 A HA 0.016 4.347 4.320 0.018 0.000 0.217 137 A C 2.202 179.795 177.584 0.016 0.000 1.175 137 A CA 2.011 54.054 52.037 0.009 0.000 0.627 137 A CB -1.048 17.957 19.000 0.008 0.000 0.815 137 A HN 0.760 nan 8.150 nan 0.000 0.443 138 I N -2.307 118.271 120.570 0.014 0.000 2.286 138 I HA -0.294 3.886 4.170 0.018 0.000 0.248 138 I C 2.185 178.318 176.117 0.028 0.000 1.115 138 I CA 2.363 63.675 61.300 0.018 0.000 1.392 138 I CB -1.052 36.956 38.000 0.013 0.000 1.065 138 I HN 0.383 nan 8.210 nan 0.000 0.418 139 Q N 1.253 121.067 119.800 0.024 0.000 2.135 139 Q HA -0.135 4.216 4.340 0.018 0.000 0.204 139 Q C 2.410 178.450 176.000 0.066 0.000 0.981 139 Q CA 2.349 58.172 55.803 0.032 0.000 0.856 139 Q CB -0.114 28.627 28.738 0.004 0.000 0.902 139 Q HN 0.732 nan 8.270 nan 0.000 0.425 140 A N 0.197 123.051 122.820 0.056 0.000 1.930 140 A HA -0.184 4.147 4.320 0.018 0.000 0.215 140 A C 1.859 179.516 177.584 0.121 0.000 1.176 140 A CA 1.261 53.354 52.037 0.094 0.000 0.632 140 A CB -0.475 18.555 19.000 0.051 0.000 0.819 140 A HN 0.458 nan 8.150 nan 0.000 0.445 141 E N -0.075 120.167 120.200 0.070 0.000 2.038 141 E HA -0.282 4.079 4.350 0.018 0.000 0.195 141 E C 2.204 178.830 176.600 0.044 0.000 1.000 141 E CA 1.682 58.111 56.400 0.047 0.000 0.803 141 E CB -0.176 29.542 29.700 0.029 0.000 0.750 141 E HN 0.755 nan 8.360 nan 0.000 0.448 142 Q N -0.346 119.485 119.800 0.053 0.000 2.045 142 Q HA -0.218 4.133 4.340 0.018 0.000 0.206 142 Q C 2.092 178.121 176.000 0.049 0.000 0.991 142 Q CA 1.978 57.807 55.803 0.043 0.000 0.851 142 Q CB -0.392 28.378 28.738 0.053 0.000 0.911 142 Q HN 0.320 nan 8.270 nan 0.000 0.418 143 F N 1.022 120.949 119.950 -0.039 0.000 2.161 143 F HA -0.232 4.302 4.527 0.013 0.000 0.300 143 F C 2.120 177.878 175.800 -0.069 0.000 1.089 143 F CA 1.336 59.303 58.000 -0.056 0.000 1.282 143 F CB -0.362 38.608 39.000 -0.049 0.000 1.010 143 F HN 0.033 nan 8.300 nan 0.000 0.485 144 A N -0.166 122.622 122.820 -0.053 0.000 1.933 144 A HA -0.135 4.196 4.320 0.018 0.000 0.218 144 A C 2.341 179.809 177.584 -0.193 0.000 1.175 144 A CA 2.041 54.001 52.037 -0.128 0.000 0.628 144 A CB -1.548 17.449 19.000 -0.005 0.000 0.814 144 A HN 0.485 nan 8.150 nan 0.000 0.444 145 V N -0.641 119.189 119.914 -0.140 0.000 2.488 145 V HA -0.115 4.016 4.120 0.018 0.000 0.246 145 V C 2.036 178.015 176.094 -0.191 0.000 1.046 145 V CA 1.649 63.873 62.300 -0.127 0.000 1.053 145 V CB -0.690 31.093 31.823 -0.068 0.000 0.679 145 V HN 0.433 nan 8.190 nan 0.000 0.458 146 I N 0.704 121.127 120.570 -0.245 0.000 2.315 146 I HA -0.157 4.024 4.170 0.018 0.000 0.248 146 I C 2.582 178.438 176.117 -0.435 0.000 1.117 146 I CA 2.173 63.301 61.300 -0.287 0.000 1.404 146 I CB -1.645 36.205 38.000 -0.249 0.000 1.071 146 I HN 0.443 nan 8.210 nan 0.000 0.419 147 K N 1.773 121.791 120.400 -0.636 0.000 2.025 147 K HA -0.220 4.111 4.320 0.018 0.000 0.207 147 K C 2.260 178.477 176.600 -0.639 0.000 1.049 147 K CA 1.507 57.323 56.287 -0.785 0.000 0.933 147 K CB 0.024 31.968 32.500 -0.927 0.000 0.714 147 K HN 0.151 nan 8.250 nan 0.000 0.438 148 K N 0.812 120.988 120.400 -0.372 0.000 2.009 148 K HA -0.232 4.099 4.320 0.018 0.000 0.210 148 K C 2.054 178.585 176.600 -0.116 0.000 1.049 148 K CA 2.020 58.207 56.287 -0.167 0.000 0.929 148 K CB -0.113 32.337 32.500 -0.084 0.000 0.714 148 K HN 0.058 nan 8.250 nan 0.000 0.440 149 E N 0.580 120.693 120.200 -0.145 0.000 2.153 149 E HA -0.194 4.167 4.350 0.018 0.000 0.194 149 E C 1.875 178.415 176.600 -0.100 0.000 0.988 149 E CA 1.328 57.671 56.400 -0.096 0.000 0.811 149 E CB -0.097 29.550 29.700 -0.089 0.000 0.746 149 E HN 0.337 nan 8.360 nan 0.000 0.466 150 M N -0.743 118.732 119.600 -0.208 0.000 2.123 150 M HA -0.116 4.375 4.480 0.018 0.000 0.263 150 M C 1.352 177.693 176.300 0.070 0.000 1.069 150 M CA 1.254 56.432 55.300 -0.202 0.000 1.133 150 M CB -0.242 32.094 32.600 -0.440 0.000 1.356 150 M HN 0.141 nan 8.290 nan 0.000 0.415 151 F N 0.712 120.634 119.950 -0.047 0.000 2.091 151 F HA -0.236 4.304 4.527 0.022 0.000 0.299 151 F C 2.738 178.504 175.800 -0.057 0.000 1.103 151 F CA 1.624 59.612 58.000 -0.020 0.000 1.228 151 F CB -1.472 37.511 39.000 -0.027 0.000 0.984 151 F HN 0.269 nan 8.300 nan 0.000 0.477 152 R N 0.474 121.045 120.500 0.119 0.000 2.094 152 R HA -0.196 4.155 4.340 0.018 0.000 0.239 152 R C 2.304 178.523 176.300 -0.135 0.000 1.137 152 R CA 1.690 57.783 56.100 -0.011 0.000 0.943 152 R CB -0.615 29.669 30.300 -0.026 0.000 0.850 152 R HN 0.296 nan 8.270 nan 0.000 0.433 153 L N 0.128 121.242 121.223 -0.181 0.000 2.093 153 L HA -0.151 4.200 4.340 0.018 0.000 0.208 153 L C 2.226 178.587 176.870 -0.848 0.000 1.085 153 L CA 1.438 55.929 54.840 -0.581 0.000 0.755 153 L CB -0.481 41.301 42.059 -0.461 0.000 0.904 153 L HN 0.394 nan 8.230 nan 0.000 0.435 154 N N -0.494 118.080 118.700 -0.210 0.000 2.244 154 N HA -0.150 4.601 4.740 0.018 0.000 0.183 154 N C 1.897 177.338 175.510 -0.114 0.000 1.016 154 N CA 0.810 53.837 53.050 -0.039 0.000 0.866 154 N CB 0.062 38.719 38.487 0.284 0.000 0.980 154 N HN 0.315 nan 8.380 nan 0.000 0.430 155 A N 0.966 123.706 122.820 -0.134 0.000 1.873 155 A HA -0.190 4.141 4.320 0.018 0.000 0.215 155 A C 2.022 179.484 177.584 -0.202 0.000 1.186 155 A CA 1.255 53.198 52.037 -0.157 0.000 0.616 155 A CB -0.581 18.346 19.000 -0.122 0.000 0.823 155 A HN 0.405 nan 8.150 nan 0.000 0.442 156 E N -1.014 119.019 120.200 -0.277 0.000 2.077 156 E HA -0.182 4.178 4.350 0.018 0.000 0.193 156 E C 1.620 178.137 176.600 -0.139 0.000 0.989 156 E CA 1.304 57.557 56.400 -0.245 0.000 0.800 156 E CB -0.210 29.298 29.700 -0.321 0.000 0.746 156 E HN 0.548 nan 8.360 nan 0.000 0.452 157 F N 0.664 120.520 119.950 -0.156 0.000 2.293 157 F HA -0.079 4.457 4.527 0.015 0.000 0.300 157 F C 2.644 178.315 175.800 -0.215 0.000 1.086 157 F CA 1.585 59.473 58.000 -0.187 0.000 1.375 157 F CB -0.833 38.022 39.000 -0.241 0.000 1.045 157 F HN 0.141 nan 8.300 nan 0.000 0.516 158 T N -4.410 110.088 114.554 -0.093 0.000 3.022 158 T HA 0.404 4.765 4.350 0.018 0.000 0.250 158 T C 1.795 176.321 174.700 -0.290 0.000 1.060 158 T CA 0.482 62.419 62.100 -0.273 0.000 1.013 158 T CB 0.086 68.668 68.868 -0.477 0.000 0.982 158 T HN 0.373 nan 8.240 nan 0.000 0.508 159 G N 1.706 110.379 108.800 -0.213 0.000 2.166 159 G HA2 -0.244 3.727 3.960 0.018 0.000 0.260 159 G HA3 -0.244 3.727 3.960 0.018 0.000 0.260 159 G C -0.023 174.728 174.900 -0.249 0.000 0.986 159 G CA 0.155 45.136 45.100 -0.199 0.000 0.683 159 G HN 0.629 nan 8.290 nan 0.000 0.527 160 Q N 0.043 119.648 119.800 -0.324 0.000 2.260 160 Q HA 0.430 4.781 4.340 0.018 0.000 0.238 160 Q C -2.355 173.512 176.000 -0.222 0.000 0.948 160 Q CA -1.724 53.873 55.803 -0.343 0.000 0.895 160 Q CB 0.914 29.332 28.738 -0.533 0.000 1.218 160 Q HN 0.215 nan 8.270 nan 0.000 0.470 161 P HA 0.109 nan 4.420 nan 0.000 0.275 161 P C 0.523 177.747 177.300 -0.126 0.000 1.227 161 P CA -0.067 62.955 63.100 -0.130 0.000 0.781 161 P CB 0.442 32.078 31.700 -0.107 0.000 0.906 162 I N 0.738 121.243 120.570 -0.108 0.000 2.151 162 I HA -0.318 3.863 4.170 0.018 0.000 0.243 162 I C 1.847 177.870 176.117 -0.156 0.000 1.080 162 I CA 1.679 62.908 61.300 -0.117 0.000 1.339 162 I CB -0.960 36.998 38.000 -0.069 0.000 1.039 162 I HN 0.288 nan 8.210 nan 0.000 0.409 163 E N 0.761 120.894 120.200 -0.112 0.000 2.086 163 E HA -0.285 4.076 4.350 0.018 0.000 0.200 163 E C 2.228 178.765 176.600 -0.105 0.000 1.012 163 E CA 1.516 57.856 56.400 -0.100 0.000 0.812 163 E CB -0.317 29.344 29.700 -0.064 0.000 0.743 163 E HN 0.301 nan 8.360 nan 0.000 0.453 164 R N 0.319 120.766 120.500 -0.088 0.000 2.090 164 R HA 0.008 4.359 4.340 0.018 0.000 0.228 164 R C 1.968 178.257 176.300 -0.018 0.000 1.110 164 R CA 0.895 56.973 56.100 -0.037 0.000 0.973 164 R CB -0.457 29.821 30.300 -0.037 0.000 0.869 164 R HN 0.150 nan 8.270 nan 0.000 0.440 165 I N 1.243 121.759 120.570 -0.089 0.000 2.264 165 I HA -0.239 3.942 4.170 0.018 0.000 0.248 165 I C 1.832 177.739 176.117 -0.351 0.000 1.111 165 I CA 1.571 62.799 61.300 -0.120 0.000 1.382 165 I CB -0.999 36.904 38.000 -0.162 0.000 1.060 165 I HN 0.343 nan 8.210 nan 0.000 0.418 166 E N 0.980 120.869 120.200 -0.518 0.000 2.028 166 E HA -0.135 4.226 4.350 0.018 0.000 0.190 166 E C 2.363 178.850 176.600 -0.188 0.000 0.984 166 E CA 1.298 57.349 56.400 -0.581 0.000 0.800 166 E CB -0.136 29.315 29.700 -0.415 0.000 0.758 166 E HN 0.447 nan 8.360 nan 0.000 0.448 167 A N 2.008 124.769 122.820 -0.099 0.000 1.908 167 A HA -0.234 4.097 4.320 0.018 0.000 0.218 167 A C 1.755 179.351 177.584 0.019 0.000 1.181 167 A CA 1.931 53.957 52.037 -0.018 0.000 0.627 167 A CB -0.472 18.523 19.000 -0.008 0.000 0.818 167 A HN 0.094 nan 8.150 nan 0.000 0.445 168 D N -0.339 120.084 120.400 0.039 0.000 2.144 168 D HA -0.056 4.595 4.640 0.018 0.000 0.200 168 D C 2.280 178.640 176.300 0.100 0.000 0.978 168 D CA 1.461 55.514 54.000 0.089 0.000 0.833 168 D CB -0.240 40.673 40.800 0.188 0.000 0.961 168 D HN 0.388 nan 8.370 nan 0.000 0.470 169 S N 0.508 116.267 115.700 0.099 0.000 2.368 169 S HA -0.121 4.360 4.470 0.018 0.000 0.224 169 S C 1.418 176.120 174.600 0.171 0.000 1.029 169 S CA 0.781 59.083 58.200 0.171 0.000 0.988 169 S CB -0.141 63.215 63.200 0.260 0.000 0.838 169 S HN 0.198 nan 8.310 nan 0.000 0.462 170 D N 1.689 122.167 120.400 0.130 0.000 2.133 170 D HA -0.162 4.489 4.640 0.018 0.000 0.192 170 D C 1.825 178.191 176.300 0.111 0.000 1.001 170 D CA 1.175 55.247 54.000 0.120 0.000 0.844 170 D CB -0.197 40.652 40.800 0.081 0.000 0.944 170 D HN 0.576 nan 8.370 nan 0.000 0.447 171 R N 0.077 120.629 120.500 0.087 0.000 2.466 171 R HA 0.132 4.482 4.340 0.018 0.000 0.279 171 R C -0.228 176.118 176.300 0.076 0.000 0.976 171 R CA -0.023 56.120 56.100 0.071 0.000 1.081 171 R CB 0.107 30.431 30.300 0.040 0.000 1.215 171 R HN -0.223 nan 8.270 nan 0.000 0.546 172 D N 1.214 121.674 120.400 0.101 0.000 3.039 172 D HA -0.220 4.431 4.640 0.018 0.000 0.222 172 D C -0.319 175.988 176.300 0.012 0.000 1.179 172 D CA 1.101 55.142 54.000 0.067 0.000 0.880 172 D CB -0.685 40.212 40.800 0.162 0.000 1.115 172 D HN 0.525 nan 8.370 nan 0.000 0.416 173 R N 0.923 121.423 120.500 0.001 0.000 2.478 173 R HA 0.009 4.360 4.340 0.018 0.000 0.281 173 R C 0.625 176.871 176.300 -0.090 0.000 0.939 173 R CA 0.711 56.743 56.100 -0.112 0.000 1.120 173 R CB 0.203 30.404 30.300 -0.165 0.000 0.885 173 R HN 0.379 nan 8.270 nan 0.000 0.415 174 W N 4.662 125.732 121.300 -0.385 0.000 2.894 174 W HA 0.619 5.290 4.660 0.017 0.000 0.345 174 W C -1.945 174.252 176.519 -0.537 0.000 1.152 174 W CA -1.501 55.678 57.345 -0.276 0.000 1.089 174 W CB 0.673 30.048 29.460 -0.141 0.000 1.454 174 W HN 0.389 nan 8.180 nan 0.000 0.589 175 F N 1.331 121.256 119.950 -0.041 0.000 2.588 175 F HA 0.268 4.806 4.527 0.019 0.000 0.318 175 F C 0.821 176.612 175.800 -0.014 0.000 1.155 175 F CA -0.643 57.233 58.000 -0.208 0.000 0.967 175 F CB 1.890 40.792 39.000 -0.163 0.000 1.236 175 F HN 0.387 nan 8.300 nan 0.000 0.455 176 T N -0.479 114.082 114.554 0.011 0.000 2.701 176 T HA 0.403 4.764 4.350 0.018 0.000 0.303 176 T C 1.304 176.086 174.700 0.136 0.000 1.030 176 T CA -0.036 62.142 62.100 0.130 0.000 1.010 176 T CB 1.094 69.982 68.868 0.035 0.000 1.007 176 T HN 0.698 nan 8.240 nan 0.000 0.532 177 A N 1.307 124.187 122.820 0.100 0.000 1.851 177 A HA 0.105 4.435 4.320 0.018 0.000 0.216 177 A C 2.775 180.404 177.584 0.074 0.000 1.195 177 A CA 2.344 54.426 52.037 0.074 0.000 0.622 177 A CB -1.727 17.297 19.000 0.040 0.000 0.831 177 A HN 1.367 nan 8.150 nan 0.000 0.444 178 A N -0.275 122.577 122.820 0.054 0.000 1.927 178 A HA -0.281 4.050 4.320 0.018 0.000 0.220 178 A C 1.910 179.549 177.584 0.090 0.000 1.185 178 A CA 2.092 54.161 52.037 0.053 0.000 0.639 178 A CB -0.728 18.289 19.000 0.029 0.000 0.820 178 A HN 0.699 nan 8.150 nan 0.000 0.451 179 E N -0.538 119.734 120.200 0.120 0.000 2.106 179 E HA -0.029 4.332 4.350 0.018 0.000 0.192 179 E C 2.332 179.147 176.600 0.358 0.000 0.984 179 E CA 0.794 57.328 56.400 0.223 0.000 0.806 179 E CB -0.298 29.497 29.700 0.158 0.000 0.750 179 E HN 0.645 nan 8.360 nan 0.000 0.458 180 A N 1.313 124.295 122.820 0.270 0.000 1.902 180 A HA -0.182 4.149 4.320 0.018 0.000 0.217 180 A C 2.190 179.884 177.584 0.184 0.000 1.181 180 A CA 1.096 53.244 52.037 0.185 0.000 0.623 180 A CB -0.578 18.454 19.000 0.053 0.000 0.818 180 A HN 0.230 nan 8.150 nan 0.000 0.443 181 L N 0.017 121.302 121.223 0.103 0.000 2.046 181 L HA -0.172 4.179 4.340 0.018 0.000 0.208 181 L C 2.386 179.272 176.870 0.026 0.000 1.077 181 L CA 2.644 57.503 54.840 0.032 0.000 0.747 181 L CB -0.482 41.584 42.059 0.012 0.000 0.896 181 L HN 0.619 nan 8.230 nan 0.000 0.432 182 E N -1.777 118.468 120.200 0.074 0.000 2.118 182 E HA -0.312 4.049 4.350 0.018 0.000 0.195 182 E C 2.103 178.742 176.600 0.064 0.000 0.992 182 E CA 1.548 57.988 56.400 0.066 0.000 0.804 182 E CB -0.300 29.459 29.700 0.098 0.000 0.741 182 E HN 0.670 nan 8.360 nan 0.000 0.458 183 Y N -0.982 119.279 120.300 -0.065 0.000 2.365 183 Y HA 0.082 4.642 4.550 0.017 0.000 0.293 183 Y C 1.508 177.179 175.900 -0.381 0.000 1.119 183 Y CA 1.700 59.679 58.100 -0.201 0.000 1.203 183 Y CB 0.719 39.024 38.460 -0.260 0.000 1.026 183 Y HN 0.206 nan 8.280 nan 0.000 0.549 184 G N -2.186 106.496 108.800 -0.197 0.000 2.260 184 G HA2 -0.264 3.707 3.960 0.018 0.000 0.179 184 G HA3 -0.264 3.707 3.960 0.018 0.000 0.179 184 G C 0.829 175.587 174.900 -0.237 0.000 1.002 184 G CA 0.056 44.996 45.100 -0.267 0.000 0.677 184 G HN 0.294 nan 8.290 nan 0.000 0.486 185 F N 1.245 121.150 119.950 -0.075 0.000 2.184 185 F HA 0.161 4.698 4.527 0.017 0.000 0.301 185 F C 1.754 177.455 175.800 -0.165 0.000 1.076 185 F CA 1.898 59.824 58.000 -0.123 0.000 1.295 185 F CB -0.463 38.428 39.000 -0.180 0.000 1.026 185 F HN 0.475 nan 8.300 nan 0.000 0.494 186 V N -4.515 115.399 119.914 0.000 0.000 3.130 186 V HA 0.437 4.568 4.120 0.018 0.000 0.310 186 V C -0.148 175.801 176.094 -0.242 0.000 1.158 186 V CA -0.949 61.272 62.300 -0.133 0.000 1.029 186 V CB 2.133 33.898 31.823 -0.096 0.000 1.057 186 V HN -0.083 nan 8.190 nan 0.000 0.436 187 D N -0.653 119.491 120.400 -0.426 0.000 2.388 187 D HA 0.213 4.863 4.640 0.018 0.000 0.208 187 D C -0.100 175.672 176.300 -0.881 0.000 1.035 187 D CA 0.908 54.503 54.000 -0.676 0.000 0.875 187 D CB 0.506 40.790 40.800 -0.860 0.000 0.984 187 D HN 0.836 nan 8.370 nan 0.000 0.508 188 H N -0.901 118.037 119.070 -0.220 0.000 3.012 188 H HA 0.472 5.039 4.556 0.018 0.000 0.367 188 H C -0.743 174.593 175.328 0.014 0.000 1.211 188 H CA -0.641 55.350 56.048 -0.096 0.000 1.139 188 H CB 2.341 32.047 29.762 -0.093 0.000 1.838 188 H HN -0.224 nan 8.280 nan 0.000 0.550 189 I N 3.571 124.258 120.570 0.196 0.000 2.362 189 I HA 0.294 4.475 4.170 0.018 0.000 0.289 189 I C -0.396 175.827 176.117 0.177 0.000 0.994 189 I CA -0.625 60.768 61.300 0.155 0.000 1.158 189 I CB 1.177 39.230 38.000 0.088 0.000 1.315 189 I HN 0.320 nan 8.210 nan 0.000 0.451 190 I N 5.138 125.825 120.570 0.195 0.000 2.371 190 I HA 0.409 4.590 4.170 0.018 0.000 0.290 190 I C 0.291 176.472 176.117 0.106 0.000 1.028 190 I CA -0.093 61.301 61.300 0.157 0.000 1.345 190 I CB 0.850 38.948 38.000 0.164 0.000 1.407 190 I HN 0.474 nan 8.210 nan 0.000 0.501 191 T N 0.000 114.602 114.554 0.080 0.000 3.816 191 T HA 0.000 4.361 4.350 0.018 0.000 0.228 191 T CA 0.000 62.139 62.100 0.065 0.000 1.349 191 T CB 0.000 68.900 68.868 0.053 0.000 0.612 191 T HN 0.000 nan 8.240 nan 0.000 0.658