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 1lsu_1_B DATA FIRST_RESID 7 DATA SEQUENCE KQFAVIGLGR FGGSIVKELH RMGHEVLAVD INEEKVNAYA SYATHAVIAN DATA SEQUENCE ATEENELLSL GIRNFEYVIV AIGANIQAST LTTLLLKELD IPNIWVKAQN DATA SEQUENCE YYHHKVLEKI GADRIIHPEK DMGVKIAQSL SDEN 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.249 176.600 -0.584 0.000 0.988 7 K CA 0.000 56.111 56.287 -0.292 0.000 0.838 7 K CB 0.000 32.377 32.500 -0.205 0.000 1.064 8 Q N -0.284 119.181 119.800 -0.558 0.000 2.257 8 Q HA 0.609 4.949 4.340 0.001 0.000 0.262 8 Q C -1.292 174.480 176.000 -0.380 0.000 0.997 8 Q CA -0.352 55.106 55.803 -0.576 0.000 0.873 8 Q CB 1.227 29.457 28.738 -0.847 0.000 1.312 8 Q HN -0.059 nan 8.270 nan 0.000 0.450 9 F N 0.550 120.678 119.950 0.297 0.000 2.536 9 F HA 0.740 5.267 4.527 0.001 0.000 0.322 9 F C -0.444 175.505 175.800 0.248 0.000 1.144 9 F CA -1.175 56.949 58.000 0.206 0.000 0.924 9 F CB 1.561 40.563 39.000 0.003 0.000 1.181 9 F HN 0.489 nan 8.300 nan 0.000 0.438 10 A N 2.913 125.882 122.820 0.247 0.000 2.330 10 A HA 0.830 5.150 4.320 0.001 0.000 0.313 10 A C -1.441 176.087 177.584 -0.094 0.000 1.124 10 A CA -0.727 51.230 52.037 -0.133 0.000 0.774 10 A CB 1.244 19.855 19.000 -0.648 0.000 1.198 10 A HN 0.514 nan 8.150 nan 0.000 0.465 11 V N 4.171 124.019 119.914 -0.110 0.000 2.384 11 V HA 0.389 4.509 4.120 0.001 0.000 0.287 11 V C -0.397 175.623 176.094 -0.123 0.000 1.020 11 V CA -0.191 62.039 62.300 -0.116 0.000 0.850 11 V CB 1.385 33.117 31.823 -0.151 0.000 0.987 11 V HN 0.758 nan 8.190 nan 0.000 0.436 12 I N 4.613 125.129 120.570 -0.091 0.000 2.354 12 I HA 0.723 4.893 4.170 0.001 0.000 0.286 12 I C 0.554 176.642 176.117 -0.047 0.000 1.007 12 I CA -0.187 61.068 61.300 -0.074 0.000 1.167 12 I CB 1.482 39.449 38.000 -0.055 0.000 1.320 12 I HN 0.848 nan 8.210 nan 0.000 0.458 13 G N 6.652 115.416 108.800 -0.061 0.000 3.435 13 G HA2 -0.069 3.892 3.960 0.001 0.000 0.683 13 G HA3 -0.069 3.892 3.960 0.001 0.000 0.683 13 G C -0.986 173.864 174.900 -0.084 0.000 1.189 13 G CA -1.025 44.052 45.100 -0.037 0.000 1.069 13 G HN 0.530 nan 8.290 nan 0.000 0.508 14 L N 2.983 124.149 121.223 -0.094 0.000 2.709 14 L HA 0.572 4.912 4.340 0.001 0.000 0.236 14 L C 1.219 178.053 176.870 -0.060 0.000 1.266 14 L CA -0.102 54.626 54.840 -0.187 0.000 0.987 14 L CB 0.466 42.345 42.059 -0.300 0.000 1.306 14 L HN 0.726 nan 8.230 nan 0.000 0.467 15 G N 0.256 109.053 108.800 -0.005 0.000 2.702 15 G HA2 0.339 4.299 3.960 0.001 0.000 0.254 15 G HA3 0.339 4.299 3.960 0.001 0.000 0.254 15 G C 0.826 175.773 174.900 0.078 0.000 1.380 15 G CA -0.543 44.594 45.100 0.061 0.000 1.042 15 G HN 0.430 nan 8.290 nan 0.000 0.557 16 R N -1.278 119.285 120.500 0.105 0.000 2.113 16 R HA -0.161 4.180 4.340 0.001 0.000 0.244 16 R C 2.182 178.563 176.300 0.134 0.000 1.142 16 R CA 1.855 58.023 56.100 0.113 0.000 0.953 16 R CB -0.570 29.794 30.300 0.106 0.000 0.860 16 R HN 0.385 nan 8.270 nan 0.000 0.438 17 F N 1.252 121.195 119.950 -0.012 0.000 2.053 17 F HA 0.045 4.572 4.527 0.000 0.000 0.292 17 F C 2.447 178.213 175.800 -0.057 0.000 1.125 17 F CA 1.743 59.730 58.000 -0.022 0.000 1.193 17 F CB -0.981 38.013 39.000 -0.011 0.000 0.996 17 F HN 0.013 nan 8.300 nan 0.000 0.470 18 G N -0.389 108.353 108.800 -0.096 0.000 2.446 18 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 18 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 18 G C 1.900 176.574 174.900 -0.377 0.000 1.168 18 G CA 0.795 45.727 45.100 -0.280 0.000 0.771 18 G HN 0.668 nan 8.290 nan 0.000 0.551 19 G N 0.145 108.709 108.800 -0.394 0.000 2.422 19 G HA2 -0.163 3.797 3.960 0.001 0.000 0.218 19 G HA3 -0.163 3.797 3.960 0.001 0.000 0.218 19 G C 2.084 176.787 174.900 -0.328 0.000 1.146 19 G CA 1.567 46.221 45.100 -0.743 0.000 0.769 19 G HN 0.527 nan 8.290 nan 0.000 0.547 20 S N 0.726 116.320 115.700 -0.176 0.000 2.368 20 S HA -0.114 4.356 4.470 0.001 0.000 0.225 20 S C 2.409 176.897 174.600 -0.186 0.000 1.030 20 S CA 1.333 59.458 58.200 -0.125 0.000 0.999 20 S CB -0.344 62.814 63.200 -0.070 0.000 0.844 20 S HN 0.553 nan 8.310 nan 0.000 0.459 21 I N -0.607 119.776 120.570 -0.312 0.000 2.830 21 I HA 0.044 4.215 4.170 0.001 0.000 0.263 21 I C 1.723 177.706 176.117 -0.223 0.000 1.230 21 I CA 0.834 61.949 61.300 -0.309 0.000 1.480 21 I CB -0.279 37.435 38.000 -0.477 0.000 1.095 21 I HN 0.150 nan 8.210 nan 0.000 0.455 22 V N 2.029 121.813 119.914 -0.216 0.000 2.407 22 V HA -0.177 3.943 4.120 0.001 0.000 0.245 22 V C 2.650 178.749 176.094 0.009 0.000 1.041 22 V CA 2.088 64.317 62.300 -0.119 0.000 1.040 22 V CB -0.608 31.098 31.823 -0.196 0.000 0.671 22 V HN 0.426 nan 8.190 nan 0.000 0.455 23 K N 0.749 121.130 120.400 -0.033 0.000 2.026 23 K HA -0.187 4.133 4.320 0.001 0.000 0.208 23 K C 2.074 178.735 176.600 0.103 0.000 1.048 23 K CA 1.694 57.993 56.287 0.020 0.000 0.929 23 K CB -0.527 31.851 32.500 -0.203 0.000 0.713 23 K HN 0.249 nan 8.250 nan 0.000 0.439 24 E N 0.798 121.005 120.200 0.011 0.000 2.058 24 E HA -0.154 4.197 4.350 0.001 0.000 0.194 24 E C 2.067 178.694 176.600 0.045 0.000 0.997 24 E CA 1.288 57.695 56.400 0.012 0.000 0.801 24 E CB -0.408 29.264 29.700 -0.046 0.000 0.746 24 E HN 0.392 nan 8.360 nan 0.000 0.450 25 L N 0.061 121.297 121.223 0.022 0.000 2.127 25 L HA -0.250 4.090 4.340 0.001 0.000 0.211 25 L C 2.584 179.591 176.870 0.228 0.000 1.089 25 L CA 1.561 56.439 54.840 0.063 0.000 0.757 25 L CB -0.385 41.672 42.059 -0.003 0.000 0.899 25 L HN 0.269 nan 8.230 nan 0.000 0.434 26 H N 0.226 119.380 119.070 0.140 0.000 2.284 26 H HA -0.155 4.401 4.556 0.001 0.000 0.304 26 H C 2.337 177.747 175.328 0.136 0.000 1.069 26 H CA 1.520 57.668 56.048 0.167 0.000 1.327 26 H CB -0.127 29.764 29.762 0.215 0.000 1.387 26 H HN 0.002 nan 8.280 nan 0.000 0.498 27 R N 0.993 121.469 120.500 -0.040 0.000 2.261 27 R HA -0.128 4.213 4.340 0.001 0.000 0.236 27 R C 1.034 177.280 176.300 -0.089 0.000 1.141 27 R CA 1.696 57.727 56.100 -0.115 0.000 1.001 27 R CB -0.616 29.702 30.300 0.031 0.000 0.866 27 R HN 0.514 nan 8.270 nan 0.000 0.468 28 M N -0.269 119.325 119.600 -0.011 0.000 2.431 28 M HA 0.170 4.650 4.480 0.001 0.000 0.237 28 M C 0.538 176.794 176.300 -0.073 0.000 1.130 28 M CA 0.638 55.953 55.300 0.025 0.000 1.002 28 M CB 0.616 33.328 32.600 0.186 0.000 1.524 28 M HN 0.356 nan 8.290 nan 0.000 0.482 29 G N 1.658 110.386 108.800 -0.120 0.000 2.298 29 G HA2 -0.201 3.759 3.960 0.001 0.000 0.287 29 G HA3 -0.201 3.759 3.960 0.001 0.000 0.287 29 G C -0.422 174.365 174.900 -0.189 0.000 1.075 29 G CA -0.102 44.904 45.100 -0.156 0.000 0.960 29 G HN 0.588 nan 8.290 nan 0.000 0.502 30 H N -0.011 119.124 119.070 0.107 0.000 2.622 30 H HA 0.404 4.960 4.556 0.001 0.000 0.363 30 H C 0.403 175.863 175.328 0.221 0.000 1.151 30 H CA -0.241 55.922 56.048 0.190 0.000 1.184 30 H CB 1.620 31.560 29.762 0.296 0.000 1.643 30 H HN 0.683 nan 8.280 nan 0.000 0.531 31 E N 1.121 121.507 120.200 0.310 0.000 2.249 31 E HA 0.530 4.880 4.350 0.001 0.000 0.280 31 E C -0.880 175.896 176.600 0.293 0.000 1.016 31 E CA -0.840 55.703 56.400 0.238 0.000 0.830 31 E CB 1.579 31.353 29.700 0.124 0.000 1.081 31 E HN 0.111 nan 8.360 nan 0.000 0.395 32 V N 2.834 122.916 119.914 0.281 0.000 2.841 32 V HA 0.246 4.367 4.120 0.001 0.000 0.310 32 V C -0.707 175.532 176.094 0.241 0.000 1.090 32 V CA -1.146 61.328 62.300 0.290 0.000 0.930 32 V CB 1.855 33.813 31.823 0.225 0.000 1.014 32 V HN 0.709 nan 8.190 nan 0.000 0.425 33 L N 3.870 125.229 121.223 0.226 0.000 2.265 33 L HA 0.807 5.147 4.340 0.001 0.000 0.288 33 L C 0.122 176.966 176.870 -0.042 0.000 1.058 33 L CA -0.013 54.873 54.840 0.076 0.000 0.809 33 L CB 0.930 42.848 42.059 -0.235 0.000 1.179 33 L HN 0.961 nan 8.230 nan 0.000 0.429 34 A N 6.303 129.098 122.820 -0.041 0.000 2.431 34 A HA 0.521 4.841 4.320 0.001 0.000 0.318 34 A C -0.726 176.799 177.584 -0.100 0.000 1.330 34 A CA -0.454 51.533 52.037 -0.083 0.000 0.804 34 A CB 1.009 19.971 19.000 -0.064 0.000 1.135 34 A HN 0.622 nan 8.150 nan 0.000 0.483 35 V N 1.610 121.455 119.914 -0.115 0.000 2.834 35 V HA 0.862 4.982 4.120 0.001 0.000 0.313 35 V C -0.887 175.161 176.094 -0.077 0.000 1.060 35 V CA -0.383 61.859 62.300 -0.096 0.000 0.989 35 V CB 1.723 33.486 31.823 -0.100 0.000 1.041 35 V HN 0.889 nan 8.190 nan 0.000 0.459 36 D N 1.820 122.188 120.400 -0.053 0.000 2.685 36 D HA 0.228 4.868 4.640 0.001 0.000 0.236 36 D C 0.606 176.894 176.300 -0.020 0.000 1.233 36 D CA 0.053 54.033 54.000 -0.034 0.000 0.760 36 D CB 1.856 42.642 40.800 -0.023 0.000 1.410 36 D HN 0.576 nan 8.370 nan 0.000 0.439 37 I N 1.007 121.570 120.570 -0.011 0.000 2.193 37 I HA 0.030 4.201 4.170 0.001 0.000 0.240 37 I C 0.732 176.849 176.117 -0.001 0.000 1.084 37 I CA 0.313 61.608 61.300 -0.007 0.000 1.365 37 I CB -0.514 37.483 38.000 -0.005 0.000 1.064 37 I HN 0.315 nan 8.210 nan 0.000 0.410 38 N N 2.016 120.720 118.700 0.007 0.000 2.408 38 N HA 0.043 4.783 4.740 0.001 0.000 0.257 38 N C 0.913 176.434 175.510 0.019 0.000 1.064 38 N CA -0.243 52.815 53.050 0.012 0.000 0.952 38 N CB 0.949 39.446 38.487 0.016 0.000 1.093 38 N HN 0.486 nan 8.380 nan 0.000 0.490 39 E N 2.521 122.729 120.200 0.014 0.000 2.219 39 E HA -0.348 4.002 4.350 0.001 0.000 0.198 39 E C 0.564 177.182 176.600 0.030 0.000 0.998 39 E CA 1.226 57.636 56.400 0.017 0.000 0.818 39 E CB -0.219 29.486 29.700 0.008 0.000 0.741 39 E HN 0.750 nan 8.360 nan 0.000 0.477 40 E N 1.127 121.345 120.200 0.030 0.000 2.097 40 E HA -0.221 4.130 4.350 0.001 0.000 0.196 40 E C 1.985 178.622 176.600 0.062 0.000 1.000 40 E CA 1.364 57.784 56.400 0.034 0.000 0.804 40 E CB -0.156 29.561 29.700 0.029 0.000 0.740 40 E HN 0.154 nan 8.360 nan 0.000 0.454 41 K N 0.834 121.286 120.400 0.086 0.000 2.001 41 K HA -0.082 4.238 4.320 0.001 0.000 0.208 41 K C 2.213 178.946 176.600 0.222 0.000 1.048 41 K CA 0.720 57.106 56.287 0.165 0.000 0.932 41 K CB -0.622 31.948 32.500 0.118 0.000 0.715 41 K HN -0.035 nan 8.250 nan 0.000 0.437 42 V N 2.042 122.027 119.914 0.119 0.000 2.392 42 V HA -0.273 3.847 4.120 0.001 0.000 0.249 42 V C 1.755 177.914 176.094 0.108 0.000 1.059 42 V CA 1.815 64.174 62.300 0.099 0.000 1.051 42 V CB -0.596 31.244 31.823 0.027 0.000 0.658 42 V HN 0.336 nan 8.190 nan 0.000 0.455 43 N N 0.966 119.709 118.700 0.073 0.000 2.106 43 N HA -0.081 4.660 4.740 0.001 0.000 0.188 43 N C 1.866 177.397 175.510 0.036 0.000 1.029 43 N CA 1.649 54.723 53.050 0.040 0.000 0.848 43 N CB -0.555 37.942 38.487 0.017 0.000 1.007 43 N HN 0.483 nan 8.380 nan 0.000 0.423 44 A N -0.496 122.339 122.820 0.025 0.000 2.234 44 A HA -0.111 4.210 4.320 0.001 0.000 0.216 44 A C 0.601 178.033 177.584 -0.254 0.000 1.167 44 A CA 1.038 53.001 52.037 -0.123 0.000 0.698 44 A CB -0.492 18.389 19.000 -0.199 0.000 0.779 44 A HN 0.424 nan 8.150 nan 0.000 0.475 45 Y N -2.816 117.568 120.300 0.141 0.000 2.672 45 Y HA 0.398 4.948 4.550 0.001 0.000 0.252 45 Y C 2.057 178.041 175.900 0.139 0.000 1.132 45 Y CA -0.207 58.052 58.100 0.266 0.000 1.228 45 Y CB -0.112 38.433 38.460 0.142 0.000 1.310 45 Y HN 0.209 nan 8.280 nan 0.000 0.549 46 A N 0.228 123.130 122.820 0.138 0.000 1.986 46 A HA -0.237 4.083 4.320 0.001 0.000 0.220 46 A C 2.180 179.741 177.584 -0.037 0.000 1.171 46 A CA 2.512 54.572 52.037 0.039 0.000 0.640 46 A CB -0.691 18.309 19.000 0.000 0.000 0.811 46 A HN 0.409 nan 8.150 nan 0.000 0.451 47 S N -1.230 114.381 115.700 -0.147 0.000 2.406 47 S HA -0.104 4.367 4.470 0.001 0.000 0.228 47 S C 1.656 175.953 174.600 -0.504 0.000 1.020 47 S CA 1.289 59.273 58.200 -0.361 0.000 0.965 47 S CB -0.643 62.219 63.200 -0.564 0.000 0.798 47 S HN 0.706 nan 8.310 nan 0.000 0.488 48 Y N 1.965 122.178 120.300 -0.145 0.000 2.490 48 Y HA 0.497 5.048 4.550 0.001 0.000 0.285 48 Y C 1.336 177.096 175.900 -0.234 0.000 1.117 48 Y CA -0.116 57.821 58.100 -0.271 0.000 1.262 48 Y CB -0.249 38.238 38.460 0.045 0.000 1.043 48 Y HN 0.254 nan 8.280 nan 0.000 0.553 49 A N 0.048 122.907 122.820 0.066 0.000 2.289 49 A HA 0.271 4.592 4.320 0.001 0.000 0.298 49 A C 1.319 178.941 177.584 0.064 0.000 1.208 49 A CA -0.035 52.050 52.037 0.080 0.000 0.845 49 A CB 0.449 19.505 19.000 0.093 0.000 1.125 49 A HN 0.247 nan 8.150 nan 0.000 0.517 50 T N 0.383 115.009 114.554 0.120 0.000 2.946 50 T HA -0.133 4.217 4.350 0.001 0.000 0.271 50 T C 0.229 175.057 174.700 0.212 0.000 1.104 50 T CA 2.058 64.242 62.100 0.140 0.000 1.114 50 T CB -0.442 68.523 68.868 0.162 0.000 0.867 50 T HN 0.816 nan 8.240 nan 0.000 0.513 51 H N -0.660 118.447 119.070 0.061 0.000 3.343 51 H HA 0.515 5.072 4.556 0.001 0.000 0.330 51 H C -0.993 174.360 175.328 0.041 0.000 1.405 51 H CA -0.292 55.787 56.048 0.052 0.000 1.622 51 H CB 0.160 29.966 29.762 0.074 0.000 2.184 51 H HN 0.154 nan 8.280 nan 0.000 0.433 52 A N 4.055 126.782 122.820 -0.155 0.000 2.292 52 A HA 0.724 5.044 4.320 0.001 0.000 0.319 52 A C -0.766 176.676 177.584 -0.236 0.000 1.206 52 A CA -0.448 51.509 52.037 -0.134 0.000 0.835 52 A CB 0.802 19.790 19.000 -0.019 0.000 1.164 52 A HN 0.350 nan 8.150 nan 0.000 0.505 53 V N 3.065 122.871 119.914 -0.181 0.000 2.914 53 V HA 0.431 4.551 4.120 0.001 0.000 0.314 53 V C -0.374 175.671 176.094 -0.082 0.000 1.084 53 V CA -0.438 61.768 62.300 -0.157 0.000 0.963 53 V CB 2.024 33.751 31.823 -0.159 0.000 1.025 53 V HN 0.750 nan 8.190 nan 0.000 0.432 54 I N 3.169 123.703 120.570 -0.060 0.000 2.307 54 I HA 0.783 4.954 4.170 0.001 0.000 0.289 54 I C 0.267 176.365 176.117 -0.032 0.000 1.021 54 I CA 0.022 61.302 61.300 -0.034 0.000 1.224 54 I CB 1.002 38.989 38.000 -0.021 0.000 1.376 54 I HN 0.781 nan 8.210 nan 0.000 0.470 55 A N 5.201 128.003 122.820 -0.031 0.000 2.515 55 A HA 0.659 4.980 4.320 0.001 0.000 0.299 55 A C -1.468 176.103 177.584 -0.022 0.000 1.179 55 A CA -0.775 51.246 52.037 -0.027 0.000 0.656 55 A CB 1.716 20.695 19.000 -0.034 0.000 1.306 55 A HN 0.615 nan 8.150 nan 0.000 0.459 56 N N -0.788 117.900 118.700 -0.019 0.000 2.623 56 N HA 0.514 5.254 4.740 0.001 0.000 0.256 56 N C 0.403 175.903 175.510 -0.016 0.000 1.045 56 N CA 0.348 53.389 53.050 -0.015 0.000 0.863 56 N CB 1.560 40.041 38.487 -0.009 0.000 1.182 56 N HN 0.861 nan 8.380 nan 0.000 0.523 57 A N 1.762 124.570 122.820 -0.020 0.000 2.178 57 A HA -0.069 4.251 4.320 0.001 0.000 0.218 57 A C 1.816 179.394 177.584 -0.010 0.000 1.157 57 A CA 1.202 53.227 52.037 -0.021 0.000 0.689 57 A CB -0.359 18.625 19.000 -0.026 0.000 0.787 57 A HN 0.611 nan 8.150 nan 0.000 0.465 58 T N 0.223 114.773 114.554 -0.006 0.000 3.035 58 T HA 0.002 4.353 4.350 0.001 0.000 0.268 58 T C 0.170 174.870 174.700 -0.001 0.000 1.109 58 T CA 0.706 62.805 62.100 -0.001 0.000 1.119 58 T CB -0.138 68.730 68.868 -0.001 0.000 0.900 58 T HN 0.392 nan 8.240 nan 0.000 0.503 59 E N 2.044 122.242 120.200 -0.003 0.000 2.092 59 E HA 0.129 4.479 4.350 0.001 0.000 0.271 59 E C 1.047 177.646 176.600 -0.002 0.000 0.919 59 E CA -0.335 56.064 56.400 -0.002 0.000 0.760 59 E CB 1.312 31.010 29.700 -0.002 0.000 1.106 59 E HN 0.387 nan 8.360 nan 0.000 0.408 60 E N 5.058 125.258 120.200 0.000 0.000 2.170 60 E HA -0.388 3.962 4.350 0.001 0.000 0.229 60 E C 0.960 177.561 176.600 0.002 0.000 1.074 60 E CA 2.185 58.587 56.400 0.002 0.000 0.930 60 E CB -0.814 28.888 29.700 0.003 0.000 0.806 60 E HN 0.571 nan 8.360 nan 0.000 0.478 61 N N 2.034 120.736 118.700 0.003 0.000 2.061 61 N HA -0.244 4.496 4.740 0.001 0.000 0.193 61 N C 1.705 177.217 175.510 0.004 0.000 1.030 61 N CA 2.045 55.097 53.050 0.004 0.000 0.856 61 N CB -0.745 37.744 38.487 0.004 0.000 1.023 61 N HN 0.497 nan 8.380 nan 0.000 0.424 62 E N 0.164 120.364 120.200 0.000 0.000 2.209 62 E HA -0.098 4.253 4.350 0.001 0.000 0.196 62 E C 1.630 178.227 176.600 -0.005 0.000 0.993 62 E CA 0.543 56.941 56.400 -0.003 0.000 0.819 62 E CB -0.141 29.554 29.700 -0.008 0.000 0.745 62 E HN 0.233 nan 8.360 nan 0.000 0.477 63 L N 0.067 121.287 121.223 -0.006 0.000 2.551 63 L HA -0.111 4.229 4.340 0.001 0.000 0.228 63 L C 1.613 178.486 176.870 0.006 0.000 1.153 63 L CA 1.102 55.937 54.840 -0.009 0.000 0.851 63 L CB 0.026 42.080 42.059 -0.008 0.000 0.959 63 L HN 0.092 nan 8.230 nan 0.000 0.451 64 L N -2.662 118.569 121.223 0.013 0.000 2.609 64 L HA 0.146 4.486 4.340 0.001 0.000 0.230 64 L C 1.997 178.886 176.870 0.031 0.000 1.064 64 L CA 0.641 55.495 54.840 0.024 0.000 0.873 64 L CB -0.587 41.483 42.059 0.019 0.000 1.139 64 L HN 0.134 nan 8.230 nan 0.000 0.490 65 S N -0.716 114.999 115.700 0.024 0.000 2.754 65 S HA 0.134 4.604 4.470 0.001 0.000 0.223 65 S C 1.294 175.918 174.600 0.040 0.000 0.951 65 S CA 0.219 58.438 58.200 0.030 0.000 0.954 65 S CB -0.028 63.185 63.200 0.022 0.000 0.780 65 S HN 0.210 nan 8.310 nan 0.000 0.509 66 L N 0.646 121.891 121.223 0.038 0.000 2.803 66 L HA 0.501 4.841 4.340 0.001 0.000 0.246 66 L C 1.627 178.547 176.870 0.083 0.000 1.100 66 L CA 1.156 56.018 54.840 0.036 0.000 0.919 66 L CB -0.379 41.668 42.059 -0.022 0.000 1.285 66 L HN 0.470 nan 8.230 nan 0.000 0.522 67 G N 0.232 109.088 108.800 0.092 0.000 2.168 67 G HA2 -0.350 3.610 3.960 0.001 0.000 0.263 67 G HA3 -0.350 3.610 3.960 0.001 0.000 0.263 67 G C 1.261 176.304 174.900 0.237 0.000 0.977 67 G CA 0.664 45.855 45.100 0.152 0.000 0.659 67 G HN 0.388 nan 8.290 nan 0.000 0.533 68 I N 0.059 120.703 120.570 0.124 0.000 2.462 68 I HA -0.293 3.877 4.170 0.001 0.000 0.259 68 I C 2.602 178.847 176.117 0.214 0.000 1.156 68 I CA 1.944 63.297 61.300 0.088 0.000 1.417 68 I CB -0.322 37.649 38.000 -0.049 0.000 1.088 68 I HN 0.401 nan 8.210 nan 0.000 0.442 69 R N 1.600 122.187 120.500 0.145 0.000 2.355 69 R HA -0.143 4.198 4.340 0.001 0.000 0.219 69 R C 1.064 177.420 176.300 0.093 0.000 1.107 69 R CA 1.385 57.541 56.100 0.094 0.000 1.021 69 R CB -0.291 30.044 30.300 0.058 0.000 0.852 69 R HN 0.568 nan 8.270 nan 0.000 0.475 70 N N -1.074 117.721 118.700 0.160 0.000 2.171 70 N HA 0.062 4.803 4.740 0.001 0.000 0.212 70 N C -1.104 174.346 175.510 -0.100 0.000 1.184 70 N CA -0.446 52.606 53.050 0.003 0.000 0.888 70 N CB 0.546 38.971 38.487 -0.103 0.000 1.038 70 N HN -0.045 nan 8.380 nan 0.000 0.517 71 F N 1.973 121.892 119.950 -0.051 0.000 2.404 71 F HA 0.197 4.724 4.527 0.001 0.000 0.358 71 F C 1.726 177.473 175.800 -0.089 0.000 1.120 71 F CA -0.655 57.309 58.000 -0.060 0.000 1.144 71 F CB 0.909 39.893 39.000 -0.027 0.000 1.133 71 F HN -0.070 nan 8.300 nan 0.000 0.495 72 E N 2.537 122.718 120.200 -0.033 0.000 2.171 72 E HA -0.210 4.140 4.350 0.001 0.000 0.197 72 E C -0.559 175.807 176.600 -0.389 0.000 0.997 72 E CA 1.420 57.714 56.400 -0.177 0.000 0.810 72 E CB 0.080 29.700 29.700 -0.134 0.000 0.738 72 E HN 0.526 nan 8.360 nan 0.000 0.467 73 Y N -1.107 119.209 120.300 0.026 0.000 2.373 73 Y HA 0.318 4.868 4.550 0.001 0.000 0.336 73 Y C -0.396 175.493 175.900 -0.019 0.000 0.979 73 Y CA -0.770 57.290 58.100 -0.066 0.000 1.080 73 Y CB 1.986 40.379 38.460 -0.111 0.000 1.190 73 Y HN -0.385 nan 8.280 nan 0.000 0.446 74 V N 5.049 124.979 119.914 0.025 0.000 2.735 74 V HA 0.528 4.648 4.120 0.001 0.000 0.310 74 V C -0.536 175.550 176.094 -0.013 0.000 1.061 74 V CA -0.947 61.354 62.300 0.002 0.000 0.913 74 V CB 2.414 34.229 31.823 -0.014 0.000 1.005 74 V HN 0.601 nan 8.190 nan 0.000 0.428 75 I N 3.563 124.124 120.570 -0.014 0.000 2.410 75 I HA 0.387 4.557 4.170 0.001 0.000 0.286 75 I C -0.587 175.558 176.117 0.048 0.000 1.009 75 I CA -0.765 60.561 61.300 0.043 0.000 1.111 75 I CB 2.099 40.101 38.000 0.004 0.000 1.262 75 I HN 0.316 nan 8.210 nan 0.000 0.443 76 V N 6.149 126.116 119.914 0.089 0.000 2.389 76 V HA 0.341 4.461 4.120 0.001 0.000 0.264 76 V C 0.871 177.040 176.094 0.126 0.000 1.049 76 V CA -0.085 62.259 62.300 0.074 0.000 0.932 76 V CB 0.979 32.843 31.823 0.068 0.000 1.011 76 V HN 0.892 nan 8.190 nan 0.000 0.475 77 A N 5.865 128.756 122.820 0.118 0.000 2.631 77 A HA 0.509 4.830 4.320 0.001 0.000 0.294 77 A C 0.430 178.096 177.584 0.137 0.000 1.156 77 A CA -0.358 51.805 52.037 0.211 0.000 0.963 77 A CB -0.109 19.036 19.000 0.241 0.000 1.202 77 A HN 0.712 nan 8.150 nan 0.000 0.523 78 I N 0.284 120.906 120.570 0.086 0.000 2.892 78 I HA 0.123 4.293 4.170 0.001 0.000 0.287 78 I C 1.593 177.744 176.117 0.057 0.000 1.205 78 I CA 0.339 61.672 61.300 0.056 0.000 1.409 78 I CB 0.783 38.807 38.000 0.040 0.000 1.367 78 I HN 0.351 nan 8.210 nan 0.000 0.597 79 G N 2.643 111.465 108.800 0.036 0.000 2.928 79 G HA2 0.294 4.255 3.960 0.001 0.000 0.163 79 G HA3 0.294 4.255 3.960 0.001 0.000 0.163 79 G C 1.118 176.019 174.900 0.001 0.000 1.573 79 G CA 0.210 45.325 45.100 0.025 0.000 1.084 79 G HN 0.776 nan 8.290 nan 0.000 0.569 80 A N -0.548 122.268 122.820 -0.006 0.000 2.266 80 A HA -0.121 4.199 4.320 0.001 0.000 0.219 80 A C 1.458 179.015 177.584 -0.046 0.000 1.178 80 A CA 1.066 53.089 52.037 -0.024 0.000 0.678 80 A CB -0.590 18.401 19.000 -0.016 0.000 0.789 80 A HN 0.409 nan 8.150 nan 0.000 0.486 81 N N 0.797 119.472 118.700 -0.042 0.000 2.719 81 N HA 0.241 4.982 4.740 0.001 0.000 0.243 81 N C 0.828 176.277 175.510 -0.101 0.000 1.104 81 N CA -0.190 52.827 53.050 -0.055 0.000 0.981 81 N CB 0.173 38.643 38.487 -0.028 0.000 1.290 81 N HN 0.404 nan 8.380 nan 0.000 0.513 82 I N 1.161 121.624 120.570 -0.179 0.000 2.361 82 I HA -0.282 3.889 4.170 0.001 0.000 0.251 82 I C 2.203 178.195 176.117 -0.209 0.000 1.133 82 I CA 0.833 61.914 61.300 -0.366 0.000 1.413 82 I CB -0.040 37.729 38.000 -0.385 0.000 1.073 82 I HN 0.472 nan 8.210 nan 0.000 0.424 83 Q N 1.709 121.448 119.800 -0.102 0.000 2.016 83 Q HA -0.126 4.215 4.340 0.001 0.000 0.200 83 Q C 2.314 178.304 176.000 -0.015 0.000 0.978 83 Q CA 2.353 58.131 55.803 -0.043 0.000 0.833 83 Q CB -0.291 28.429 28.738 -0.031 0.000 0.895 83 Q HN 0.442 nan 8.270 nan 0.000 0.427 84 A N -0.297 122.513 122.820 -0.016 0.000 1.902 84 A HA -0.188 4.132 4.320 0.001 0.000 0.217 84 A C 2.297 179.894 177.584 0.022 0.000 1.181 84 A CA 1.904 53.941 52.037 0.001 0.000 0.623 84 A CB -1.247 17.752 19.000 -0.002 0.000 0.818 84 A HN 0.482 nan 8.150 nan 0.000 0.443 85 S N -0.315 115.405 115.700 0.033 0.000 2.351 85 S HA -0.214 4.256 4.470 0.001 0.000 0.220 85 S C 2.303 176.973 174.600 0.117 0.000 1.035 85 S CA 2.913 61.170 58.200 0.096 0.000 1.031 85 S CB -0.904 62.407 63.200 0.185 0.000 0.928 85 S HN 0.832 nan 8.310 nan 0.000 0.433 86 T N 0.788 115.427 114.554 0.141 0.000 2.708 86 T HA -0.105 4.245 4.350 0.001 0.000 0.266 86 T C 1.820 176.556 174.700 0.060 0.000 1.037 86 T CA 1.461 63.634 62.100 0.122 0.000 1.146 86 T CB -0.848 68.091 68.868 0.118 0.000 0.865 86 T HN 0.296 nan 8.240 nan 0.000 0.435 87 L N 1.875 123.123 121.223 0.040 0.000 2.046 87 L HA 0.000 4.341 4.340 0.001 0.000 0.208 87 L C 2.563 179.447 176.870 0.022 0.000 1.077 87 L CA 2.024 56.879 54.840 0.025 0.000 0.747 87 L CB -1.493 40.575 42.059 0.015 0.000 0.896 87 L HN 0.327 nan 8.230 nan 0.000 0.432 88 T N -1.439 113.129 114.554 0.025 0.000 2.622 88 T HA -0.237 4.113 4.350 0.001 0.000 0.266 88 T C 1.809 176.521 174.700 0.021 0.000 1.047 88 T CA 2.187 64.298 62.100 0.018 0.000 1.159 88 T CB -0.761 68.119 68.868 0.020 0.000 0.863 88 T HN 0.566 nan 8.240 nan 0.000 0.422 89 T N 1.263 115.835 114.554 0.031 0.000 2.897 89 T HA -0.074 4.276 4.350 0.001 0.000 0.271 89 T C 1.820 176.532 174.700 0.020 0.000 1.084 89 T CA 0.669 62.786 62.100 0.027 0.000 1.123 89 T CB -0.343 68.541 68.868 0.027 0.000 0.865 89 T HN 0.071 nan 8.240 nan 0.000 0.496 90 L N 0.005 121.241 121.223 0.021 0.000 2.127 90 L HA 0.403 4.743 4.340 0.001 0.000 0.203 90 L C 2.257 179.134 176.870 0.012 0.000 1.080 90 L CA 1.179 56.028 54.840 0.015 0.000 0.768 90 L CB -0.965 41.105 42.059 0.017 0.000 0.924 90 L HN 0.326 nan 8.230 nan 0.000 0.444 91 L N -0.703 120.527 121.223 0.012 0.000 1.961 91 L HA -0.232 4.108 4.340 0.001 0.000 0.210 91 L C 2.443 179.318 176.870 0.007 0.000 1.072 91 L CA 1.682 56.527 54.840 0.008 0.000 0.749 91 L CB -0.670 41.392 42.059 0.006 0.000 0.889 91 L HN 0.353 nan 8.230 nan 0.000 0.432 92 L N -1.258 119.969 121.223 0.007 0.000 2.265 92 L HA -0.131 4.210 4.340 0.001 0.000 0.215 92 L C 2.279 179.155 176.870 0.010 0.000 1.117 92 L CA 1.629 56.473 54.840 0.007 0.000 0.782 92 L CB -0.933 41.127 42.059 0.002 0.000 0.914 92 L HN 0.079 nan 8.230 nan 0.000 0.441 93 K N 1.615 122.022 120.400 0.012 0.000 2.097 93 K HA -0.231 4.089 4.320 0.001 0.000 0.206 93 K C 2.050 178.654 176.600 0.008 0.000 1.049 93 K CA 1.925 58.218 56.287 0.012 0.000 0.933 93 K CB -0.451 32.056 32.500 0.011 0.000 0.717 93 K HN 0.789 nan 8.250 nan 0.000 0.442 94 E N 0.537 120.742 120.200 0.007 0.000 2.427 94 E HA -0.102 4.248 4.350 0.001 0.000 0.196 94 E C 1.356 177.960 176.600 0.006 0.000 1.028 94 E CA 0.484 56.887 56.400 0.006 0.000 0.864 94 E CB -0.188 29.516 29.700 0.006 0.000 0.813 94 E HN 0.373 nan 8.360 nan 0.000 0.514 95 L N 0.787 122.015 121.223 0.007 0.000 2.610 95 L HA 0.052 4.392 4.340 0.001 0.000 0.232 95 L C -0.231 176.644 176.870 0.007 0.000 1.149 95 L CA 0.618 55.464 54.840 0.009 0.000 0.872 95 L CB -0.549 41.518 42.059 0.013 0.000 0.992 95 L HN 0.079 nan 8.230 nan 0.000 0.447 96 D N -0.698 119.704 120.400 0.004 0.000 3.051 96 D HA -0.160 4.481 4.640 0.001 0.000 0.218 96 D C -0.003 176.293 176.300 -0.008 0.000 1.129 96 D CA 0.473 54.472 54.000 -0.002 0.000 0.868 96 D CB -1.360 39.438 40.800 -0.003 0.000 1.100 96 D HN 0.224 nan 8.370 nan 0.000 0.429 97 I N 0.583 121.151 120.570 -0.004 0.000 2.581 97 I HA 0.038 4.209 4.170 0.001 0.000 0.285 97 I C -0.829 175.264 176.117 -0.040 0.000 1.129 97 I CA -1.366 59.925 61.300 -0.016 0.000 1.397 97 I CB 0.575 38.574 38.000 -0.001 0.000 1.399 97 I HN -0.075 nan 8.210 nan 0.000 0.537 98 P HA -0.151 nan 4.420 nan 0.000 0.216 98 P C -0.427 176.807 177.300 -0.109 0.000 1.157 98 P CA 1.456 64.494 63.100 -0.103 0.000 0.880 98 P CB 0.128 31.732 31.700 -0.160 0.000 0.791 99 N N -0.805 117.772 118.700 -0.204 0.000 2.491 99 N HA 0.413 5.153 4.740 0.001 0.000 0.274 99 N C -1.079 174.416 175.510 -0.026 0.000 1.023 99 N CA -0.375 52.600 53.050 -0.124 0.000 0.902 99 N CB 1.368 39.561 38.487 -0.491 0.000 1.267 99 N HN -0.025 nan 8.380 nan 0.000 0.503 100 I N 2.033 122.704 120.570 0.168 0.000 2.420 100 I HA 0.487 4.657 4.170 0.001 0.000 0.282 100 I C -1.355 175.004 176.117 0.404 0.000 1.019 100 I CA -0.689 60.716 61.300 0.176 0.000 1.130 100 I CB 0.504 38.562 38.000 0.095 0.000 1.262 100 I HN 0.397 nan 8.210 nan 0.000 0.454 101 W N 6.740 128.080 121.300 0.066 0.000 2.417 101 W HA 0.595 5.256 4.660 0.001 0.000 0.317 101 W C -0.687 175.850 176.519 0.030 0.000 1.121 101 W CA -0.999 56.376 57.345 0.050 0.000 1.208 101 W CB 1.388 30.901 29.460 0.088 0.000 1.253 101 W HN 0.071 nan 8.180 nan 0.000 0.533 102 V N 3.023 123.047 119.914 0.183 0.000 2.638 102 V HA 0.315 4.435 4.120 0.001 0.000 0.306 102 V C 0.110 176.189 176.094 -0.026 0.000 1.052 102 V CA -1.742 60.601 62.300 0.071 0.000 0.885 102 V CB 1.693 33.499 31.823 -0.028 0.000 0.999 102 V HN 0.428 nan 8.190 nan 0.000 0.424 103 K N 2.818 123.224 120.400 0.010 0.000 2.219 103 K HA 0.736 5.056 4.320 0.001 0.000 0.258 103 K C -0.296 176.183 176.600 -0.203 0.000 1.008 103 K CA 0.054 56.252 56.287 -0.149 0.000 0.928 103 K CB 1.165 33.570 32.500 -0.159 0.000 0.983 103 K HN 0.961 nan 8.250 nan 0.000 0.484 104 A N 1.935 124.560 122.820 -0.324 0.000 2.539 104 A HA 0.308 4.629 4.320 0.001 0.000 0.296 104 A C -0.714 176.818 177.584 -0.086 0.000 1.073 104 A CA -0.630 51.258 52.037 -0.248 0.000 0.700 104 A CB 1.874 20.547 19.000 -0.545 0.000 1.296 104 A HN 0.705 nan 8.150 nan 0.000 0.405 105 Q N 0.273 120.193 119.800 0.200 0.000 2.113 105 Q HA 0.271 4.611 4.340 0.001 0.000 0.225 105 Q C -0.715 175.423 176.000 0.230 0.000 0.786 105 Q CA 0.503 56.406 55.803 0.168 0.000 0.989 105 Q CB 0.319 29.111 28.738 0.090 0.000 1.174 105 Q HN 0.757 nan 8.270 nan 0.000 0.470 106 N N -0.952 117.940 118.700 0.320 0.000 2.272 106 N HA 0.201 4.941 4.740 0.001 0.000 0.305 106 N C -0.534 175.223 175.510 0.412 0.000 1.103 106 N CA -0.500 52.738 53.050 0.314 0.000 0.791 106 N CB 0.881 39.532 38.487 0.272 0.000 1.356 106 N HN 0.020 nan 8.380 nan 0.000 0.486 107 Y N 1.889 122.359 120.300 0.284 0.000 2.200 107 Y HA -0.136 4.415 4.550 0.001 0.000 0.290 107 Y C 0.986 177.090 175.900 0.340 0.000 1.137 107 Y CA 1.756 60.002 58.100 0.242 0.000 1.163 107 Y CB -0.300 38.275 38.460 0.192 0.000 0.988 107 Y HN 0.656 nan 8.280 nan 0.000 0.518 108 Y N -0.139 120.155 120.300 -0.010 0.000 2.049 108 Y HA -0.240 4.311 4.550 0.001 0.000 0.277 108 Y C 2.873 178.788 175.900 0.025 0.000 1.143 108 Y CA 2.000 60.061 58.100 -0.064 0.000 1.115 108 Y CB -1.560 36.930 38.460 0.050 0.000 0.975 108 Y HN 0.283 nan 8.280 nan 0.000 0.487 109 H N -0.572 118.613 119.070 0.191 0.000 2.289 109 H HA -0.241 4.316 4.556 0.001 0.000 0.294 109 H C 2.437 177.804 175.328 0.064 0.000 1.095 109 H CA 2.370 58.476 56.048 0.097 0.000 1.256 109 H CB -0.800 29.009 29.762 0.079 0.000 1.359 109 H HN 0.387 nan 8.280 nan 0.000 0.487 110 H N 0.963 120.033 119.070 0.001 0.000 2.289 110 H HA -0.116 4.440 4.556 0.001 0.000 0.296 110 H C 2.238 177.495 175.328 -0.117 0.000 1.091 110 H CA 2.119 58.123 56.048 -0.073 0.000 1.274 110 H CB -0.114 29.717 29.762 0.115 0.000 1.364 110 H HN 0.345 nan 8.280 nan 0.000 0.490 111 K N 0.054 120.490 120.400 0.060 0.000 2.103 111 K HA -0.118 4.202 4.320 0.001 0.000 0.207 111 K C 2.333 178.898 176.600 -0.058 0.000 1.048 111 K CA 1.441 57.688 56.287 -0.066 0.000 0.930 111 K CB -0.144 32.157 32.500 -0.332 0.000 0.716 111 K HN 0.273 nan 8.250 nan 0.000 0.444 112 V N -0.068 119.823 119.914 -0.039 0.000 2.323 112 V HA -0.166 3.954 4.120 0.001 0.000 0.244 112 V C 1.885 177.955 176.094 -0.040 0.000 1.041 112 V CA 1.269 63.558 62.300 -0.018 0.000 1.025 112 V CB -0.397 31.453 31.823 0.044 0.000 0.656 112 V HN 0.229 nan 8.190 nan 0.000 0.451 113 L N 0.341 121.508 121.223 -0.093 0.000 2.043 113 L HA -0.212 4.128 4.340 0.001 0.000 0.212 113 L C 2.804 179.588 176.870 -0.143 0.000 1.075 113 L CA 2.458 57.202 54.840 -0.161 0.000 0.752 113 L CB -0.764 41.090 42.059 -0.342 0.000 0.891 113 L HN 0.563 nan 8.230 nan 0.000 0.432 114 E N 1.088 121.197 120.200 -0.152 0.000 2.026 114 E HA -0.292 4.058 4.350 0.001 0.000 0.206 114 E C 2.019 178.587 176.600 -0.052 0.000 1.028 114 E CA 2.156 58.498 56.400 -0.097 0.000 0.845 114 E CB -0.022 29.679 29.700 0.000 0.000 0.772 114 E HN 0.501 nan 8.360 nan 0.000 0.462 115 K N 0.040 120.419 120.400 -0.036 0.000 2.442 115 K HA -0.063 4.257 4.320 0.001 0.000 0.198 115 K C 2.050 178.637 176.600 -0.021 0.000 1.042 115 K CA 0.991 57.263 56.287 -0.025 0.000 0.958 115 K CB -0.125 32.361 32.500 -0.024 0.000 0.766 115 K HN 0.294 nan 8.250 nan 0.000 0.474 116 I N 1.108 121.662 120.570 -0.026 0.000 2.617 116 I HA -0.047 4.123 4.170 0.001 0.000 0.256 116 I C 0.974 177.083 176.117 -0.012 0.000 1.167 116 I CA 1.060 62.351 61.300 -0.015 0.000 1.469 116 I CB -0.108 37.885 38.000 -0.012 0.000 1.098 116 I HN 0.541 nan 8.210 nan 0.000 0.436 117 G N 1.273 110.061 108.800 -0.020 0.000 2.189 117 G HA2 -0.024 3.936 3.960 0.001 0.000 0.113 117 G HA3 -0.024 3.936 3.960 0.001 0.000 0.113 117 G C 0.087 174.984 174.900 -0.004 0.000 1.038 117 G CA -0.269 44.825 45.100 -0.010 0.000 0.704 117 G HN 0.458 nan 8.290 nan 0.000 0.490 118 A N 0.061 122.865 122.820 -0.025 0.000 2.409 118 A HA 0.604 4.924 4.320 0.001 0.000 0.262 118 A C 1.171 178.753 177.584 -0.003 0.000 1.113 118 A CA 0.421 52.453 52.037 -0.010 0.000 0.790 118 A CB 0.404 19.364 19.000 -0.067 0.000 1.046 118 A HN 0.232 nan 8.150 nan 0.000 0.496 119 D N 0.577 121.020 120.400 0.073 0.000 2.224 119 D HA -0.024 4.617 4.640 0.001 0.000 0.205 119 D C 0.697 176.936 176.300 -0.100 0.000 0.965 119 D CA 1.259 55.294 54.000 0.059 0.000 0.852 119 D CB 0.306 41.242 40.800 0.226 0.000 0.947 119 D HN 0.589 nan 8.370 nan 0.000 0.494 120 R N 0.348 120.745 120.500 -0.171 0.000 2.535 120 R HA 0.269 4.609 4.340 0.001 0.000 0.274 120 R C -1.732 174.434 176.300 -0.223 0.000 1.090 120 R CA -0.531 55.358 56.100 -0.352 0.000 0.930 120 R CB 1.479 31.235 30.300 -0.907 0.000 1.223 120 R HN -0.220 nan 8.270 nan 0.000 0.441 121 I N 5.742 126.173 120.570 -0.232 0.000 2.377 121 I HA 0.415 4.586 4.170 0.001 0.000 0.293 121 I C 0.012 176.009 176.117 -0.200 0.000 0.987 121 I CA -0.864 60.270 61.300 -0.277 0.000 1.185 121 I CB 1.467 39.159 38.000 -0.513 0.000 1.341 121 I HN 0.558 nan 8.210 nan 0.000 0.455 122 I N 5.344 125.764 120.570 -0.250 0.000 2.406 122 I HA 0.283 4.453 4.170 0.001 0.000 0.290 122 I C -0.082 175.809 176.117 -0.377 0.000 0.999 122 I CA -0.377 60.795 61.300 -0.214 0.000 1.124 122 I CB 1.225 39.148 38.000 -0.128 0.000 1.289 122 I HN 0.387 nan 8.210 nan 0.000 0.441 123 H N 7.479 126.494 119.070 -0.092 0.000 2.539 123 H HA 0.207 4.763 4.556 0.001 0.000 0.247 123 H C -1.816 173.448 175.328 -0.106 0.000 1.363 123 H CA -1.614 54.388 56.048 -0.077 0.000 1.371 123 H CB 0.939 30.700 29.762 -0.002 0.000 1.438 123 H HN 0.418 nan 8.280 nan 0.000 0.523 124 P HA -0.253 nan 4.420 nan 0.000 0.218 124 P C 1.464 178.752 177.300 -0.019 0.000 1.154 124 P CA 1.273 64.301 63.100 -0.120 0.000 0.872 124 P CB 0.837 32.379 31.700 -0.263 0.000 0.790 125 E N 0.498 120.697 120.200 -0.001 0.000 2.028 125 E HA -0.176 4.174 4.350 0.001 0.000 0.191 125 E C 2.102 178.713 176.600 0.019 0.000 0.988 125 E CA 1.507 57.916 56.400 0.014 0.000 0.799 125 E CB -0.408 29.303 29.700 0.020 0.000 0.755 125 E HN 0.201 nan 8.360 nan 0.000 0.447 126 K N 0.486 120.904 120.400 0.030 0.000 2.062 126 K HA -0.085 4.236 4.320 0.001 0.000 0.205 126 K C 1.580 178.189 176.600 0.016 0.000 1.051 126 K CA 1.287 57.579 56.287 0.008 0.000 0.941 126 K CB -0.507 31.976 32.500 -0.027 0.000 0.719 126 K HN 0.113 nan 8.250 nan 0.000 0.440 127 D N 1.225 121.647 120.400 0.037 0.000 2.097 127 D HA -0.102 4.539 4.640 0.001 0.000 0.195 127 D C 1.935 178.250 176.300 0.025 0.000 0.989 127 D CA 0.949 54.968 54.000 0.032 0.000 0.827 127 D CB -0.122 40.702 40.800 0.040 0.000 0.966 127 D HN -0.006 nan 8.370 nan 0.000 0.456 128 M N 0.750 120.367 119.600 0.027 0.000 2.202 128 M HA -0.067 4.413 4.480 0.001 0.000 0.262 128 M C 2.125 178.436 176.300 0.018 0.000 1.063 128 M CA 1.147 56.464 55.300 0.028 0.000 1.097 128 M CB -1.248 31.370 32.600 0.030 0.000 1.382 128 M HN 0.041 nan 8.290 nan 0.000 0.413 129 G N -0.234 108.574 108.800 0.013 0.000 2.480 129 G HA2 -0.207 3.753 3.960 0.001 0.000 0.216 129 G HA3 -0.207 3.753 3.960 0.001 0.000 0.216 129 G C 1.510 176.412 174.900 0.004 0.000 1.200 129 G CA 1.826 46.930 45.100 0.006 0.000 0.782 129 G HN 0.458 nan 8.290 nan 0.000 0.554 130 V N -0.139 119.777 119.914 0.003 0.000 2.392 130 V HA -0.100 4.021 4.120 0.001 0.000 0.249 130 V C 2.363 178.460 176.094 0.005 0.000 1.059 130 V CA 2.831 65.131 62.300 0.001 0.000 1.051 130 V CB -0.470 31.353 31.823 -0.001 0.000 0.658 130 V HN 0.317 nan 8.190 nan 0.000 0.455 131 K N -0.567 119.839 120.400 0.010 0.000 2.148 131 K HA -0.067 4.253 4.320 0.001 0.000 0.204 131 K C 2.019 178.625 176.600 0.011 0.000 1.050 131 K CA 1.928 58.222 56.287 0.012 0.000 0.942 131 K CB -0.191 32.321 32.500 0.019 0.000 0.724 131 K HN 0.581 nan 8.250 nan 0.000 0.446 132 I N 0.685 121.262 120.570 0.010 0.000 2.333 132 I HA -0.155 4.015 4.170 0.001 0.000 0.246 132 I C 2.205 178.326 176.117 0.006 0.000 1.106 132 I CA 0.835 62.140 61.300 0.009 0.000 1.411 132 I CB -0.215 37.790 38.000 0.009 0.000 1.082 132 I HN 0.083 nan 8.210 nan 0.000 0.420 133 A N -0.410 122.412 122.820 0.003 0.000 1.917 133 A HA -0.324 3.997 4.320 0.001 0.000 0.219 133 A C 2.258 179.843 177.584 0.002 0.000 1.182 133 A CA 2.054 54.092 52.037 0.001 0.000 0.633 133 A CB -0.721 18.278 19.000 -0.002 0.000 0.819 133 A HN 0.472 nan 8.150 nan 0.000 0.448 134 Q N -0.583 119.218 119.800 0.003 0.000 2.020 134 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 134 Q C 2.487 178.490 176.000 0.004 0.000 0.982 134 Q CA 1.980 57.785 55.803 0.003 0.000 0.838 134 Q CB -0.201 28.539 28.738 0.004 0.000 0.899 134 Q HN 0.633 nan 8.270 nan 0.000 0.423 135 S N 0.360 116.063 115.700 0.006 0.000 2.402 135 S HA -0.163 4.307 4.470 0.001 0.000 0.233 135 S C 1.785 176.388 174.600 0.005 0.000 1.030 135 S CA 0.953 59.157 58.200 0.007 0.000 1.003 135 S CB -0.258 62.947 63.200 0.008 0.000 0.813 135 S HN 0.272 nan 8.310 nan 0.000 0.477 136 L N 0.939 122.164 121.223 0.004 0.000 1.976 136 L HA -0.127 4.213 4.340 0.001 0.000 0.209 136 L C 2.626 179.497 176.870 0.002 0.000 1.071 136 L CA 1.305 56.147 54.840 0.003 0.000 0.746 136 L CB -0.837 41.223 42.059 0.002 0.000 0.890 136 L HN 0.272 nan 8.230 nan 0.000 0.432 137 S N -0.146 115.555 115.700 0.002 0.000 2.359 137 S HA -0.244 4.226 4.470 0.001 0.000 0.223 137 S C 1.556 176.157 174.600 0.002 0.000 1.039 137 S CA 1.703 59.904 58.200 0.002 0.000 1.042 137 S CB -0.563 62.637 63.200 0.001 0.000 0.915 137 S HN 0.403 nan 8.310 nan 0.000 0.439 138 D N 1.461 121.863 120.400 0.003 0.000 2.126 138 D HA -0.112 4.528 4.640 0.001 0.000 0.190 138 D C 0.944 177.247 176.300 0.004 0.000 1.001 138 D CA 1.042 55.045 54.000 0.004 0.000 0.841 138 D CB -0.336 40.467 40.800 0.005 0.000 0.949 138 D HN 0.521 nan 8.370 nan 0.000 0.446 139 E N 1.536 121.739 120.200 0.004 0.000 2.614 139 E HA 0.104 4.454 4.350 0.001 0.000 0.321 139 E C -0.492 176.109 176.600 0.003 0.000 1.354 139 E CA -0.167 56.235 56.400 0.004 0.000 1.469 139 E CB -0.661 29.041 29.700 0.004 0.000 1.197 139 E HN 0.243 nan 8.360 nan 0.000 0.497 140 N N 0.000 118.702 118.700 0.003 0.000 1.763 140 N HA 0.000 4.740 4.740 0.001 0.000 0.220 140 N CA 0.000 53.051 53.050 0.002 0.000 0.885 140 N CB 0.000 38.488 38.487 0.002 0.000 1.341 140 N HN 0.000 nan 8.380 nan 0.000 0.667