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 3e6m_1_G DATA FIRST_RESID 8 DATA SEQUENCE PKPSFPYGSP GELNSFLPYL LTRITHIWSS ELNQALASEK LPTPKLRLLS DATA SEQUENCE SLSAYGELTV GQLATLGVXE QSTTSRTVDQ LVDEGLAARS ISXXXQRKRT DATA SEQUENCE VVLTRKGKKK LAEISPLIND FHAELVGNVD PDKLQTCIEV LGEILKGKTD DATA SEQUENCE Y 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.305 177.300 0.008 0.000 1.155 8 P CA 0.000 63.102 63.100 0.003 0.000 0.800 8 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 9 K N 2.481 122.892 120.400 0.019 0.000 2.344 9 K HA 0.353 4.673 4.320 0.000 0.000 0.260 9 K C -1.753 174.863 176.600 0.027 0.000 0.988 9 K CA -0.972 55.336 56.287 0.035 0.000 0.909 9 K CB -0.257 32.275 32.500 0.053 0.000 0.968 9 K HN 0.355 nan 8.250 nan 0.000 0.505 10 P HA 0.013 nan 4.420 nan 0.000 0.271 10 P C -0.911 176.388 177.300 -0.000 0.000 1.218 10 P CA -0.268 62.857 63.100 0.043 0.000 0.780 10 P CB 1.177 32.982 31.700 0.174 0.000 0.901 11 S N 1.324 116.881 115.700 -0.239 0.000 2.638 11 S HA 0.534 5.004 4.470 0.000 0.000 0.274 11 S C -0.747 173.355 174.600 -0.831 0.000 1.157 11 S CA -0.903 57.082 58.200 -0.358 0.000 0.826 11 S CB 0.958 64.073 63.200 -0.142 0.000 1.139 11 S HN 0.293 nan 8.310 nan 0.000 0.474 12 F N 2.662 122.100 119.950 -0.852 0.000 2.518 12 F HA 0.524 5.051 4.527 0.000 0.000 0.359 12 F C -1.999 173.536 175.800 -0.442 0.000 1.118 12 F CA -0.836 56.679 58.000 -0.809 0.000 1.287 12 F CB 0.264 39.018 39.000 -0.411 0.000 1.132 12 F HN 0.497 nan 8.300 nan 0.000 0.587 13 P HA 0.222 nan 4.420 nan 0.000 0.279 13 P C -1.766 174.942 177.300 -0.987 0.000 1.252 13 P CA -0.234 61.814 63.100 -1.754 0.000 0.811 13 P CB 0.441 31.358 31.700 -1.305 0.000 1.035 14 Y N -0.934 118.979 120.300 -0.645 0.000 2.320 14 Y HA 0.461 5.011 4.550 0.000 0.000 0.324 14 Y C 1.778 177.519 175.900 -0.264 0.000 1.190 14 Y CA 0.250 58.130 58.100 -0.368 0.000 1.215 14 Y CB 1.092 39.354 38.460 -0.329 0.000 1.221 14 Y HN 0.525 nan 8.280 nan 0.000 0.486 15 G N 0.174 108.949 108.800 -0.041 0.000 3.126 15 G HA2 0.275 4.235 3.960 0.000 0.000 0.224 15 G HA3 0.275 4.235 3.960 0.000 0.000 0.224 15 G C -0.341 174.537 174.900 -0.036 0.000 1.142 15 G CA 0.430 45.492 45.100 -0.063 0.000 0.759 15 G HN 0.560 nan 8.290 nan 0.000 0.550 16 S N -1.685 114.005 115.700 -0.017 0.000 2.567 16 S HA 0.517 4.987 4.470 0.000 0.000 0.270 16 S C -2.662 171.911 174.600 -0.045 0.000 1.152 16 S CA -0.855 57.329 58.200 -0.026 0.000 0.835 16 S CB 1.834 65.025 63.200 -0.014 0.000 1.115 16 S HN -0.160 nan 8.310 nan 0.000 0.459 17 P HA 0.024 nan 4.420 nan 0.000 0.216 17 P C 1.728 178.988 177.300 -0.067 0.000 1.150 17 P CA 2.035 65.089 63.100 -0.077 0.000 0.843 17 P CB -0.417 31.258 31.700 -0.041 0.000 0.787 18 G N 0.092 108.873 108.800 -0.031 0.000 2.446 18 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 18 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 18 G C 1.495 176.381 174.900 -0.024 0.000 1.168 18 G CA 0.681 45.773 45.100 -0.014 0.000 0.771 18 G HN 0.272 nan 8.290 nan 0.000 0.551 19 E N -0.397 119.792 120.200 -0.018 0.000 2.085 19 E HA -0.142 4.208 4.350 0.000 0.000 0.194 19 E C 2.402 178.860 176.600 -0.237 0.000 0.994 19 E CA 0.955 57.353 56.400 -0.003 0.000 0.801 19 E CB -0.164 29.632 29.700 0.159 0.000 0.743 19 E HN 0.360 nan 8.360 nan 0.000 0.453 20 L N 1.343 122.389 121.223 -0.296 0.000 2.109 20 L HA -0.078 4.262 4.340 0.000 0.000 0.207 20 L C 1.474 178.217 176.870 -0.213 0.000 1.086 20 L CA 1.473 56.042 54.840 -0.451 0.000 0.760 20 L CB -0.171 41.598 42.059 -0.484 0.000 0.910 20 L HN -0.028 nan 8.230 nan 0.000 0.437 21 N N -0.933 117.700 118.700 -0.111 0.000 2.396 21 N HA -0.063 4.677 4.740 0.000 0.000 0.180 21 N C 1.374 176.933 175.510 0.082 0.000 1.028 21 N CA 1.090 54.181 53.050 0.068 0.000 0.893 21 N CB -0.112 38.410 38.487 0.058 0.000 0.967 21 N HN 0.246 nan 8.380 nan 0.000 0.440 22 S N -0.053 115.665 115.700 0.030 0.000 2.660 22 S HA 0.148 4.618 4.470 0.000 0.000 0.227 22 S C -0.234 174.425 174.600 0.098 0.000 0.948 22 S CA -0.477 57.756 58.200 0.055 0.000 0.948 22 S CB -0.259 62.969 63.200 0.047 0.000 0.779 22 S HN 0.220 nan 8.310 nan 0.000 0.487 23 F N 2.312 122.187 119.950 -0.126 0.000 2.332 23 F HA 0.422 4.949 4.527 0.000 0.000 0.368 23 F C 0.614 176.423 175.800 0.016 0.000 1.110 23 F CA -2.033 55.878 58.000 -0.148 0.000 1.087 23 F CB 0.362 39.086 39.000 -0.459 0.000 1.235 23 F HN -0.024 nan 8.300 nan 0.000 0.470 24 L N 8.175 129.280 121.223 -0.195 0.000 2.043 24 L HA -0.054 4.286 4.340 0.000 0.000 0.212 24 L C -1.127 175.513 176.870 -0.383 0.000 1.075 24 L CA 2.170 56.876 54.840 -0.223 0.000 0.752 24 L CB -1.057 40.934 42.059 -0.114 0.000 0.891 24 L HN 0.441 nan 8.230 nan 0.000 0.432 25 P HA -0.155 nan 4.420 nan 0.000 0.222 25 P C 1.053 178.105 177.300 -0.414 0.000 1.153 25 P CA 1.046 63.825 63.100 -0.534 0.000 0.798 25 P CB -0.184 31.178 31.700 -0.563 0.000 0.796 26 Y N 0.627 120.548 120.300 -0.632 0.000 2.263 26 Y HA -0.115 4.435 4.550 0.000 0.000 0.292 26 Y C 1.889 177.715 175.900 -0.122 0.000 1.130 26 Y CA 1.335 59.322 58.100 -0.189 0.000 1.179 26 Y CB -1.021 37.468 38.460 0.049 0.000 0.998 26 Y HN -0.230 nan 8.280 nan 0.000 0.532 27 L N -0.239 120.855 121.223 -0.215 0.000 2.017 27 L HA -0.249 4.091 4.340 0.000 0.000 0.208 27 L C 2.436 179.165 176.870 -0.234 0.000 1.073 27 L CA 1.316 56.022 54.840 -0.223 0.000 0.745 27 L CB -0.696 41.317 42.059 -0.076 0.000 0.894 27 L HN 0.297 nan 8.230 nan 0.000 0.432 28 L N -0.561 120.544 121.223 -0.196 0.000 2.056 28 L HA -0.149 4.191 4.340 0.000 0.000 0.207 28 L C 2.881 179.671 176.870 -0.133 0.000 1.078 28 L CA 1.881 56.636 54.840 -0.142 0.000 0.749 28 L CB -1.457 40.530 42.059 -0.119 0.000 0.901 28 L HN 0.461 nan 8.230 nan 0.000 0.433 29 T N -2.697 111.756 114.554 -0.168 0.000 2.867 29 T HA -0.124 4.226 4.350 0.000 0.000 0.268 29 T C 2.107 176.720 174.700 -0.145 0.000 1.057 29 T CA 0.521 62.545 62.100 -0.126 0.000 1.136 29 T CB -0.135 68.674 68.868 -0.098 0.000 0.874 29 T HN 0.127 nan 8.240 nan 0.000 0.466 30 R N 1.111 121.432 120.500 -0.298 0.000 2.061 30 R HA 0.204 4.544 4.340 0.000 0.000 0.230 30 R C 2.536 178.797 176.300 -0.064 0.000 1.140 30 R CA 1.209 57.161 56.100 -0.247 0.000 0.940 30 R CB -1.115 28.907 30.300 -0.463 0.000 0.839 30 R HN 0.488 nan 8.270 nan 0.000 0.429 31 I N 0.451 120.973 120.570 -0.080 0.000 2.110 31 I HA -0.253 3.917 4.170 0.000 0.000 0.236 31 I C 2.241 178.393 176.117 0.057 0.000 1.068 31 I CA 1.604 62.899 61.300 -0.009 0.000 1.333 31 I CB -0.799 37.181 38.000 -0.033 0.000 1.054 31 I HN 0.146 nan 8.210 nan 0.000 0.402 32 T N -0.486 114.093 114.554 0.042 0.000 2.602 32 T HA -0.397 3.953 4.350 0.000 0.000 0.264 32 T C 1.841 176.636 174.700 0.157 0.000 1.085 32 T CA 2.506 64.665 62.100 0.098 0.000 1.164 32 T CB -0.744 68.156 68.868 0.052 0.000 0.860 32 T HN 0.462 nan 8.240 nan 0.000 0.442 33 H N 1.003 120.086 119.070 0.021 0.000 2.252 33 H HA -0.087 4.469 4.556 0.000 0.000 0.292 33 H C 2.136 177.470 175.328 0.009 0.000 1.082 33 H CA 2.050 58.102 56.048 0.007 0.000 1.229 33 H CB -0.836 28.913 29.762 -0.022 0.000 1.353 33 H HN 0.391 nan 8.280 nan 0.000 0.488 34 I N -0.197 120.304 120.570 -0.115 0.000 2.145 34 I HA -0.360 3.810 4.170 0.000 0.000 0.244 34 I C 2.650 178.686 176.117 -0.135 0.000 1.075 34 I CA 1.725 62.922 61.300 -0.172 0.000 1.332 34 I CB -0.489 37.494 38.000 -0.028 0.000 1.033 34 I HN 0.530 nan 8.210 nan 0.000 0.410 35 W N 1.656 122.853 121.300 -0.171 0.000 2.358 35 W HA -0.267 4.393 4.660 0.000 0.000 0.303 35 W C 2.793 179.187 176.519 -0.209 0.000 1.208 35 W CA 2.003 59.248 57.345 -0.167 0.000 1.274 35 W CB -0.377 29.031 29.460 -0.087 0.000 1.138 35 W HN 0.361 nan 8.180 nan 0.000 0.515 36 S N 1.082 116.707 115.700 -0.124 0.000 2.344 36 S HA -0.215 4.255 4.470 0.000 0.000 0.217 36 S C 2.033 176.435 174.600 -0.331 0.000 1.033 36 S CA 2.184 60.263 58.200 -0.202 0.000 1.017 36 S CB -1.074 62.113 63.200 -0.021 0.000 0.941 36 S HN 0.261 nan 8.310 nan 0.000 0.430 37 S N 2.367 117.853 115.700 -0.356 0.000 2.434 37 S HA -0.286 4.184 4.470 0.000 0.000 0.240 37 S C 1.799 176.172 174.600 -0.379 0.000 1.052 37 S CA 1.752 59.742 58.200 -0.350 0.000 1.198 37 S CB -1.238 61.697 63.200 -0.442 0.000 1.124 37 S HN 0.695 nan 8.310 nan 0.000 0.426 38 E N 0.294 120.212 120.200 -0.470 0.000 2.181 38 E HA -0.264 4.086 4.350 0.000 0.000 0.225 38 E C 2.013 178.119 176.600 -0.824 0.000 1.073 38 E CA 1.723 57.727 56.400 -0.660 0.000 0.916 38 E CB -0.341 28.846 29.700 -0.855 0.000 0.793 38 E HN 0.222 nan 8.360 nan 0.000 0.472 39 L N 1.139 121.822 121.223 -0.901 0.000 2.291 39 L HA -0.070 4.270 4.340 0.000 0.000 0.214 39 L C 1.549 178.203 176.870 -0.360 0.000 1.120 39 L CA 1.434 55.845 54.840 -0.714 0.000 0.799 39 L CB -0.406 41.177 42.059 -0.793 0.000 0.925 39 L HN 0.130 nan 8.230 nan 0.000 0.446 40 N N -1.300 117.219 118.700 -0.302 0.000 2.142 40 N HA -0.239 4.501 4.740 0.000 0.000 0.186 40 N C 1.646 177.073 175.510 -0.139 0.000 1.023 40 N CA 0.919 53.864 53.050 -0.174 0.000 0.852 40 N CB 0.080 38.483 38.487 -0.140 0.000 0.998 40 N HN 0.365 nan 8.380 nan 0.000 0.424 41 Q N 1.419 121.118 119.800 -0.167 0.000 1.956 41 Q HA -0.199 4.141 4.340 0.000 0.000 0.208 41 Q C 2.001 177.964 176.000 -0.062 0.000 0.998 41 Q CA 2.385 58.124 55.803 -0.108 0.000 0.855 41 Q CB -0.380 28.284 28.738 -0.124 0.000 0.928 41 Q HN 0.347 nan 8.270 nan 0.000 0.418 42 A N 0.339 123.127 122.820 -0.053 0.000 1.851 42 A HA -0.184 4.136 4.320 0.000 0.000 0.216 42 A C 2.153 179.746 177.584 0.014 0.000 1.195 42 A CA 1.776 53.847 52.037 0.057 0.000 0.622 42 A CB -1.100 18.064 19.000 0.274 0.000 0.831 42 A HN 0.521 nan 8.150 nan 0.000 0.444 43 L N -0.748 120.458 121.223 -0.028 0.000 2.353 43 L HA -0.200 4.140 4.340 0.000 0.000 0.220 43 L C 2.998 179.855 176.870 -0.022 0.000 1.133 43 L CA 0.719 55.545 54.840 -0.024 0.000 0.798 43 L CB -0.778 41.253 42.059 -0.047 0.000 0.922 43 L HN 0.512 nan 8.230 nan 0.000 0.445 44 A N 0.690 123.492 122.820 -0.029 0.000 1.865 44 A HA -0.242 4.078 4.320 0.000 0.000 0.217 44 A C 2.445 180.022 177.584 -0.011 0.000 1.191 44 A CA 2.222 54.245 52.037 -0.022 0.000 0.623 44 A CB -0.660 18.324 19.000 -0.027 0.000 0.826 44 A HN 0.518 nan 8.150 nan 0.000 0.444 45 S N -1.022 114.674 115.700 -0.006 0.000 2.603 45 S HA 0.074 4.544 4.470 0.000 0.000 0.220 45 S C 0.632 175.231 174.600 -0.001 0.000 0.967 45 S CA 0.624 58.822 58.200 -0.002 0.000 0.920 45 S CB -0.009 63.191 63.200 0.000 0.000 0.773 45 S HN 0.538 nan 8.310 nan 0.000 0.529 46 E N 1.072 121.272 120.200 0.000 0.000 2.685 46 E HA 0.197 4.547 4.350 0.000 0.000 0.208 46 E C -0.346 176.254 176.600 0.001 0.000 0.996 46 E CA -0.385 56.016 56.400 0.002 0.000 1.054 46 E CB 0.450 30.154 29.700 0.006 0.000 1.075 46 E HN 0.403 nan 8.360 nan 0.000 0.460 47 K N 0.925 121.324 120.400 -0.001 0.000 3.071 47 K HA -0.200 4.120 4.320 0.000 0.000 0.262 47 K C -1.017 175.584 176.600 0.000 0.000 0.977 47 K CA 0.307 56.593 56.287 -0.001 0.000 0.721 47 K CB -1.331 31.169 32.500 -0.000 0.000 1.293 47 K HN 0.207 nan 8.250 nan 0.000 0.475 48 L N 0.386 121.609 121.223 -0.000 0.000 2.490 48 L HA 0.410 4.750 4.340 0.000 0.000 0.261 48 L C -2.394 174.475 176.870 -0.002 0.000 1.232 48 L CA -1.509 53.332 54.840 0.002 0.000 0.892 48 L CB 1.208 43.271 42.059 0.006 0.000 1.085 48 L HN -0.044 nan 8.230 nan 0.000 0.491 49 P HA -0.001 nan 4.420 nan 0.000 0.265 49 P C 0.988 178.285 177.300 -0.005 0.000 1.167 49 P CA 0.401 63.497 63.100 -0.007 0.000 0.760 49 P CB 0.509 32.208 31.700 -0.003 0.000 0.783 50 T N 4.017 118.563 114.554 -0.014 0.000 2.624 50 T HA -0.148 4.202 4.350 0.000 0.000 0.268 50 T C -0.795 173.911 174.700 0.010 0.000 1.041 50 T CA 2.443 64.537 62.100 -0.010 0.000 1.159 50 T CB -1.670 67.183 68.868 -0.025 0.000 0.863 50 T HN 0.527 nan 8.240 nan 0.000 0.434 51 P HA -0.060 nan 4.420 nan 0.000 0.216 51 P C 1.386 178.697 177.300 0.018 0.000 1.150 51 P CA 1.252 64.362 63.100 0.016 0.000 0.837 51 P CB -0.034 31.673 31.700 0.012 0.000 0.786 52 K N -0.935 119.473 120.400 0.014 0.000 2.057 52 K HA -0.101 4.219 4.320 0.000 0.000 0.206 52 K C 2.024 178.636 176.600 0.020 0.000 1.050 52 K CA 0.969 57.264 56.287 0.015 0.000 0.935 52 K CB -0.943 31.563 32.500 0.010 0.000 0.715 52 K HN 0.075 nan 8.250 nan 0.000 0.439 53 L N 1.776 123.012 121.223 0.022 0.000 2.012 53 L HA -0.177 4.163 4.340 0.000 0.000 0.210 53 L C 2.181 179.076 176.870 0.042 0.000 1.073 53 L CA 1.638 56.497 54.840 0.031 0.000 0.748 53 L CB -0.279 41.800 42.059 0.034 0.000 0.891 53 L HN 0.017 nan 8.230 nan 0.000 0.431 54 R N -1.173 119.353 120.500 0.044 0.000 2.127 54 R HA -0.167 4.173 4.340 0.000 0.000 0.238 54 R C 2.031 178.357 176.300 0.044 0.000 1.134 54 R CA 1.456 57.587 56.100 0.052 0.000 0.975 54 R CB -0.345 29.985 30.300 0.049 0.000 0.865 54 R HN 0.320 nan 8.270 nan 0.000 0.447 55 L N 0.085 121.328 121.223 0.034 0.000 2.071 55 L HA -0.057 4.283 4.340 0.000 0.000 0.201 55 L C 2.167 179.057 176.870 0.033 0.000 1.076 55 L CA 1.381 56.239 54.840 0.029 0.000 0.755 55 L CB -0.764 41.308 42.059 0.021 0.000 0.915 55 L HN 0.094 nan 8.230 nan 0.000 0.445 56 L N -0.615 120.625 121.223 0.029 0.000 2.021 56 L HA -0.308 4.032 4.340 0.000 0.000 0.215 56 L C 2.611 179.500 176.870 0.032 0.000 1.074 56 L CA 1.814 56.670 54.840 0.027 0.000 0.760 56 L CB -1.042 41.030 42.059 0.022 0.000 0.889 56 L HN 0.440 nan 8.230 nan 0.000 0.433 57 S N -1.568 114.155 115.700 0.038 0.000 2.382 57 S HA -0.160 4.311 4.470 0.000 0.000 0.228 57 S C 2.086 176.717 174.600 0.052 0.000 1.027 57 S CA 1.271 59.494 58.200 0.038 0.000 0.991 57 S CB -0.389 62.838 63.200 0.046 0.000 0.823 57 S HN 0.310 nan 8.310 nan 0.000 0.469 58 S N 2.467 118.212 115.700 0.074 0.000 2.354 58 S HA 0.042 4.512 4.470 0.000 0.000 0.219 58 S C 1.833 176.513 174.600 0.134 0.000 1.035 58 S CA 1.606 59.883 58.200 0.129 0.000 1.037 58 S CB -0.740 62.515 63.200 0.091 0.000 0.956 58 S HN 0.497 nan 8.310 nan 0.000 0.428 59 L N 1.257 122.528 121.223 0.079 0.000 2.189 59 L HA -0.134 4.206 4.340 0.000 0.000 0.214 59 L C 2.601 179.499 176.870 0.047 0.000 1.097 59 L CA 1.258 56.136 54.840 0.063 0.000 0.764 59 L CB -0.584 41.497 42.059 0.037 0.000 0.900 59 L HN 0.346 nan 8.230 nan 0.000 0.436 60 S N -0.499 115.219 115.700 0.031 0.000 2.406 60 S HA -0.057 4.413 4.470 0.000 0.000 0.228 60 S C 1.976 176.560 174.600 -0.027 0.000 1.020 60 S CA 1.013 59.215 58.200 0.003 0.000 0.965 60 S CB 0.116 63.315 63.200 -0.001 0.000 0.798 60 S HN 0.429 nan 8.310 nan 0.000 0.488 61 A N -0.402 122.390 122.820 -0.046 0.000 1.887 61 A HA 0.289 4.609 4.320 0.000 0.000 0.210 61 A C 1.734 179.174 177.584 -0.239 0.000 1.221 61 A CA 0.640 52.566 52.037 -0.185 0.000 0.635 61 A CB -0.751 18.072 19.000 -0.295 0.000 0.881 61 A HN 0.631 nan 8.150 nan 0.000 0.456 62 Y N -0.653 119.634 120.300 -0.023 0.000 2.503 62 Y HA 0.352 4.902 4.550 0.000 0.000 0.278 62 Y C 1.847 177.734 175.900 -0.022 0.000 1.111 62 Y CA 0.469 58.554 58.100 -0.026 0.000 1.270 62 Y CB 0.225 38.665 38.460 -0.034 0.000 1.063 62 Y HN 0.591 nan 8.280 nan 0.000 0.548 63 G N 0.576 109.443 108.800 0.111 0.000 2.503 63 G HA2 -0.289 3.671 3.960 0.000 0.000 0.235 63 G HA3 -0.289 3.671 3.960 0.000 0.000 0.235 63 G C -0.486 174.447 174.900 0.055 0.000 1.179 63 G CA -0.340 44.798 45.100 0.063 0.000 0.944 63 G HN 0.185 nan 8.290 nan 0.000 0.580 64 E N 0.322 120.544 120.200 0.036 0.000 2.415 64 E HA 0.433 4.783 4.350 0.000 0.000 0.263 64 E C -0.174 176.434 176.600 0.014 0.000 0.995 64 E CA 0.175 56.587 56.400 0.021 0.000 0.915 64 E CB 0.047 29.754 29.700 0.013 0.000 0.951 64 E HN 0.451 nan 8.360 nan 0.000 0.449 65 L N 3.516 124.741 121.223 0.002 0.000 2.431 65 L HA 0.296 4.636 4.340 0.000 0.000 0.266 65 L C 0.252 177.110 176.870 -0.021 0.000 0.978 65 L CA -0.986 53.842 54.840 -0.020 0.000 0.822 65 L CB 2.186 44.230 42.059 -0.025 0.000 1.310 65 L HN 0.655 nan 8.230 nan 0.000 0.409 66 T N -1.342 113.193 114.554 -0.032 0.000 2.748 66 T HA 0.133 4.483 4.350 0.000 0.000 0.304 66 T C 1.228 175.913 174.700 -0.025 0.000 1.041 66 T CA -0.701 61.385 62.100 -0.024 0.000 1.033 66 T CB 1.246 70.100 68.868 -0.023 0.000 0.995 66 T HN 0.259 nan 8.240 nan 0.000 0.536 67 V N 2.089 121.995 119.914 -0.014 0.000 2.720 67 V HA -0.018 4.102 4.120 0.000 0.000 0.256 67 V C 2.699 178.785 176.094 -0.013 0.000 1.082 67 V CA 2.197 64.492 62.300 -0.010 0.000 1.101 67 V CB -1.458 30.364 31.823 -0.002 0.000 0.693 67 V HN 1.126 nan 8.190 nan 0.000 0.479 68 G N -0.772 108.019 108.800 -0.015 0.000 2.414 68 G HA2 -0.231 3.729 3.960 0.000 0.000 0.215 68 G HA3 -0.231 3.729 3.960 0.000 0.000 0.215 68 G C 1.429 176.294 174.900 -0.058 0.000 1.188 68 G CA 0.587 45.681 45.100 -0.011 0.000 0.783 68 G HN 0.535 nan 8.290 nan 0.000 0.537 69 Q N -0.161 119.580 119.800 -0.099 0.000 2.170 69 Q HA 0.059 4.399 4.340 0.000 0.000 0.203 69 Q C 2.590 178.503 176.000 -0.144 0.000 0.976 69 Q CA 0.679 56.377 55.803 -0.176 0.000 0.858 69 Q CB -0.219 28.410 28.738 -0.182 0.000 0.907 69 Q HN 0.411 nan 8.270 nan 0.000 0.433 70 L N 0.091 121.266 121.223 -0.079 0.000 2.156 70 L HA -0.128 4.212 4.340 0.000 0.000 0.208 70 L C 2.413 179.262 176.870 -0.034 0.000 1.095 70 L CA 0.751 55.562 54.840 -0.047 0.000 0.770 70 L CB -0.386 41.661 42.059 -0.020 0.000 0.914 70 L HN 0.202 nan 8.230 nan 0.000 0.439 71 A N -0.777 122.026 122.820 -0.028 0.000 1.854 71 A HA -0.164 4.156 4.320 0.000 0.000 0.214 71 A C 2.365 179.949 177.584 -0.001 0.000 1.192 71 A CA 2.183 54.218 52.037 -0.003 0.000 0.611 71 A CB -0.823 18.185 19.000 0.014 0.000 0.832 71 A HN 0.299 nan 8.150 nan 0.000 0.442 72 T N -0.019 114.522 114.554 -0.021 0.000 2.737 72 T HA -0.077 4.273 4.350 0.000 0.000 0.265 72 T C 1.806 176.473 174.700 -0.054 0.000 1.038 72 T CA 1.406 63.497 62.100 -0.014 0.000 1.144 72 T CB -0.321 68.495 68.868 -0.088 0.000 0.866 72 T HN 0.197 nan 8.240 nan 0.000 0.434 73 L N 1.122 122.277 121.223 -0.112 0.000 2.131 73 L HA 0.117 4.457 4.340 0.000 0.000 0.210 73 L C 2.130 178.987 176.870 -0.021 0.000 1.092 73 L CA 1.501 56.281 54.840 -0.100 0.000 0.759 73 L CB -0.875 41.091 42.059 -0.155 0.000 0.903 73 L HN 0.350 nan 8.230 nan 0.000 0.435 74 G N -2.450 106.344 108.800 -0.009 0.000 3.502 74 G HA2 0.393 4.353 3.960 0.000 0.000 0.267 74 G HA3 0.393 4.353 3.960 0.000 0.000 0.267 74 G C 0.347 175.261 174.900 0.023 0.000 1.090 74 G CA 0.304 45.414 45.100 0.017 0.000 0.795 74 G HN 0.115 nan 8.290 nan 0.000 0.535 78 Q N 1.444 121.255 119.800 0.020 0.000 2.197 78 Q HA -0.237 4.103 4.340 0.000 0.000 0.211 78 Q C 1.856 177.863 176.000 0.012 0.000 0.993 78 Q CA 2.524 58.337 55.803 0.016 0.000 0.883 78 Q CB -0.194 28.556 28.738 0.020 0.000 0.916 78 Q HN 0.705 nan 8.270 nan 0.000 0.418 79 S N -0.585 115.121 115.700 0.011 0.000 2.436 79 S HA -0.053 4.417 4.470 0.000 0.000 0.228 79 S C 1.939 176.544 174.600 0.008 0.000 1.014 79 S CA 1.146 59.351 58.200 0.008 0.000 0.950 79 S CB -0.116 63.088 63.200 0.007 0.000 0.784 79 S HN 0.240 nan 8.310 nan 0.000 0.504 80 T N 1.930 116.490 114.554 0.009 0.000 2.857 80 T HA -0.017 4.333 4.350 0.000 0.000 0.266 80 T C 1.807 176.512 174.700 0.009 0.000 1.048 80 T CA 1.782 63.888 62.100 0.009 0.000 1.139 80 T CB -0.797 68.078 68.868 0.010 0.000 0.874 80 T HN 0.522 nan 8.240 nan 0.000 0.455 81 T N 1.232 115.791 114.554 0.009 0.000 2.915 81 T HA -0.049 4.301 4.350 0.000 0.000 0.269 81 T C 2.258 176.962 174.700 0.006 0.000 1.071 81 T CA 1.194 63.298 62.100 0.008 0.000 1.132 81 T CB -0.236 68.636 68.868 0.007 0.000 0.878 81 T HN 0.349 nan 8.240 nan 0.000 0.479 82 S N 0.599 116.303 115.700 0.006 0.000 2.388 82 S HA 0.032 4.503 4.470 0.000 0.000 0.223 82 S C 2.148 176.751 174.600 0.005 0.000 1.034 82 S CA 0.488 58.691 58.200 0.005 0.000 0.963 82 S CB -0.052 63.151 63.200 0.005 0.000 0.827 82 S HN 0.383 nan 8.310 nan 0.000 0.481 83 R N 0.225 120.729 120.500 0.005 0.000 2.115 83 R HA -0.008 4.332 4.340 0.000 0.000 0.230 83 R C 2.324 178.627 176.300 0.005 0.000 1.111 83 R CA 1.692 57.795 56.100 0.005 0.000 0.976 83 R CB -0.646 29.657 30.300 0.005 0.000 0.870 83 R HN 0.391 nan 8.270 nan 0.000 0.445 84 T N 0.678 115.236 114.554 0.006 0.000 2.643 84 T HA -0.110 4.240 4.350 0.000 0.000 0.264 84 T C 1.982 176.686 174.700 0.006 0.000 1.045 84 T CA 1.427 63.531 62.100 0.007 0.000 1.155 84 T CB -0.240 68.633 68.868 0.008 0.000 0.863 84 T HN -0.023 nan 8.240 nan 0.000 0.420 85 V N 2.321 122.238 119.914 0.006 0.000 2.380 85 V HA -0.221 3.899 4.120 0.000 0.000 0.251 85 V C 2.342 178.439 176.094 0.005 0.000 1.063 85 V CA 1.799 64.103 62.300 0.006 0.000 1.055 85 V CB -0.662 31.164 31.823 0.005 0.000 0.657 85 V HN 0.444 nan 8.190 nan 0.000 0.455 86 D N -0.461 119.942 120.400 0.005 0.000 2.144 86 D HA -0.174 4.466 4.640 0.000 0.000 0.199 86 D C 2.364 178.666 176.300 0.004 0.000 0.984 86 D CA 1.249 55.251 54.000 0.004 0.000 0.834 86 D CB -0.157 40.645 40.800 0.004 0.000 0.955 86 D HN 0.563 nan 8.370 nan 0.000 0.465 87 Q N -0.232 119.571 119.800 0.004 0.000 2.172 87 Q HA 0.035 4.375 4.340 0.000 0.000 0.200 87 Q C 2.449 178.451 176.000 0.004 0.000 0.964 87 Q CA 0.402 56.207 55.803 0.004 0.000 0.855 87 Q CB 0.141 28.881 28.738 0.004 0.000 0.918 87 Q HN 0.296 nan 8.270 nan 0.000 0.444 88 L N -0.110 121.117 121.223 0.005 0.000 2.093 88 L HA -0.132 4.208 4.340 0.000 0.000 0.208 88 L C 2.123 178.996 176.870 0.005 0.000 1.085 88 L CA 0.683 55.526 54.840 0.006 0.000 0.755 88 L CB -0.186 41.877 42.059 0.008 0.000 0.904 88 L HN 0.088 nan 8.230 nan 0.000 0.435 89 V N -0.814 119.103 119.914 0.005 0.000 2.970 89 V HA -0.193 3.927 4.120 0.000 0.000 0.260 89 V C 1.569 177.665 176.094 0.003 0.000 1.100 89 V CA 1.343 63.646 62.300 0.004 0.000 1.122 89 V CB -0.371 31.455 31.823 0.004 0.000 0.721 89 V HN 0.353 nan 8.190 nan 0.000 0.483 90 D N 0.011 120.413 120.400 0.003 0.000 2.289 90 D HA -0.046 4.594 4.640 0.000 0.000 0.207 90 D C 2.078 178.379 176.300 0.003 0.000 0.966 90 D CA 0.641 54.643 54.000 0.003 0.000 0.868 90 D CB 0.142 40.943 40.800 0.003 0.000 0.943 90 D HN 0.525 nan 8.370 nan 0.000 0.514 91 E N -1.002 119.200 120.200 0.003 0.000 2.415 91 E HA 0.231 4.581 4.350 0.000 0.000 0.197 91 E C 1.180 177.782 176.600 0.003 0.000 1.007 91 E CA 0.430 56.832 56.400 0.003 0.000 0.890 91 E CB 0.678 30.380 29.700 0.004 0.000 0.891 91 E HN 0.186 nan 8.360 nan 0.000 0.496 92 G N 1.164 109.966 108.800 0.004 0.000 2.141 92 G HA2 -0.265 3.695 3.960 0.000 0.000 0.231 92 G HA3 -0.265 3.695 3.960 0.000 0.000 0.231 92 G C 0.774 175.676 174.900 0.004 0.000 0.984 92 G CA 0.141 45.243 45.100 0.003 0.000 0.660 92 G HN 0.240 nan 8.290 nan 0.000 0.525 93 L N -0.437 120.789 121.223 0.005 0.000 2.375 93 L HA 0.523 4.863 4.340 0.000 0.000 0.215 93 L C 1.478 178.352 176.870 0.007 0.000 1.108 93 L CA 1.200 56.044 54.840 0.006 0.000 0.830 93 L CB -0.079 41.984 42.059 0.007 0.000 0.959 93 L HN 0.601 nan 8.230 nan 0.000 0.457 94 A N -0.358 122.466 122.820 0.007 0.000 2.515 94 A HA 0.830 5.150 4.320 0.000 0.000 0.296 94 A C -1.248 176.339 177.584 0.006 0.000 1.094 94 A CA -0.247 51.794 52.037 0.007 0.000 0.718 94 A CB 1.588 20.593 19.000 0.008 0.000 1.307 94 A HN 0.011 nan 8.150 nan 0.000 0.408 95 A N 1.280 124.103 122.820 0.006 0.000 2.386 95 A HA 0.779 5.099 4.320 0.000 0.000 0.311 95 A C -0.419 177.167 177.584 0.004 0.000 1.068 95 A CA -0.795 51.245 52.037 0.005 0.000 0.743 95 A CB 0.958 19.960 19.000 0.004 0.000 1.258 95 A HN 0.705 nan 8.150 nan 0.000 0.429 96 R N 0.874 121.376 120.500 0.003 0.000 2.582 96 R HA 0.679 5.019 4.340 0.000 0.000 0.271 96 R C 0.544 176.845 176.300 0.003 0.000 1.078 96 R CA 0.396 56.498 56.100 0.003 0.000 1.127 96 R CB 0.972 31.274 30.300 0.002 0.000 1.038 96 R HN 1.077 nan 8.270 nan 0.000 0.500 97 S N 1.225 116.926 115.700 0.002 0.000 2.873 97 S HA 0.650 5.120 4.470 0.000 0.000 0.303 97 S C -0.929 173.672 174.600 0.001 0.000 1.222 97 S CA -0.866 57.336 58.200 0.002 0.000 0.923 97 S CB 0.938 64.140 63.200 0.003 0.000 1.286 97 S HN 0.413 nan 8.310 nan 0.000 0.571 98 I N -0.112 120.459 120.570 0.001 0.000 2.785 98 I HA 0.815 4.985 4.170 0.000 0.000 0.302 98 I C -0.179 175.938 176.117 0.001 0.000 1.069 98 I CA -0.651 60.650 61.300 0.001 0.000 1.045 98 I CB 1.134 39.135 38.000 0.001 0.000 1.236 98 I HN 0.669 nan 8.210 nan 0.000 0.429 104 R N 1.276 121.776 120.500 0.001 0.000 2.605 104 R HA 0.233 4.573 4.340 0.000 0.000 0.271 104 R C -0.853 175.447 176.300 0.001 0.000 1.418 104 R CA 0.283 56.383 56.100 0.001 0.000 1.102 104 R CB -0.178 30.122 30.300 0.001 0.000 1.131 104 R HN 0.281 nan 8.270 nan 0.000 0.554 105 K N 1.679 122.079 120.400 0.000 0.000 2.371 105 K HA 0.297 4.617 4.320 0.000 0.000 0.251 105 K C -0.389 176.211 176.600 -0.001 0.000 0.934 105 K CA -0.980 55.307 56.287 0.000 0.000 0.798 105 K CB 2.602 35.102 32.500 -0.001 0.000 1.204 105 K HN 0.191 nan 8.250 nan 0.000 0.427 106 R N 2.581 123.081 120.500 -0.000 0.000 2.288 106 R HA 0.047 4.387 4.340 0.000 0.000 0.330 106 R C -0.012 176.287 176.300 -0.001 0.000 1.069 106 R CA 0.162 56.261 56.100 -0.000 0.000 0.941 106 R CB 0.161 30.462 30.300 0.001 0.000 0.998 106 R HN 0.841 nan 8.270 nan 0.000 0.452 107 T N -0.208 114.345 114.554 -0.001 0.000 2.852 107 T HA 0.511 4.861 4.350 0.000 0.000 0.281 107 T C -0.062 174.638 174.700 0.000 0.000 0.993 107 T CA -0.730 61.369 62.100 -0.002 0.000 0.933 107 T CB 1.492 70.358 68.868 -0.002 0.000 1.187 107 T HN 0.203 nan 8.240 nan 0.000 0.559 108 V N 0.379 120.293 119.914 0.001 0.000 2.686 108 V HA 0.670 4.790 4.120 0.000 0.000 0.306 108 V C -0.707 175.392 176.094 0.008 0.000 1.065 108 V CA -0.793 61.509 62.300 0.004 0.000 0.894 108 V CB 1.807 33.632 31.823 0.004 0.000 1.004 108 V HN 0.915 nan 8.190 nan 0.000 0.424 109 V N 4.419 124.338 119.914 0.009 0.000 2.876 109 V HA 0.484 4.604 4.120 0.000 0.000 0.312 109 V C -0.229 175.871 176.094 0.011 0.000 1.085 109 V CA -0.772 61.535 62.300 0.011 0.000 0.945 109 V CB 2.450 34.278 31.823 0.009 0.000 1.017 109 V HN 0.695 nan 8.190 nan 0.000 0.428 110 L N 3.209 124.439 121.223 0.012 0.000 2.453 110 L HA 0.301 4.641 4.340 0.000 0.000 0.272 110 L C 0.897 177.771 176.870 0.007 0.000 1.182 110 L CA 0.184 55.030 54.840 0.010 0.000 0.858 110 L CB 1.547 43.613 42.059 0.011 0.000 1.120 110 L HN 0.962 nan 8.230 nan 0.000 0.474 111 T N 0.207 114.764 114.554 0.006 0.000 2.881 111 T HA 0.285 4.635 4.350 0.000 0.000 0.278 111 T C 1.142 175.844 174.700 0.004 0.000 0.982 111 T CA -0.756 61.346 62.100 0.005 0.000 0.989 111 T CB 1.194 70.065 68.868 0.004 0.000 1.058 111 T HN 0.529 nan 8.240 nan 0.000 0.529 112 R N -0.014 120.487 120.500 0.003 0.000 2.115 112 R HA -0.005 4.335 4.340 0.000 0.000 0.226 112 R C 2.440 178.742 176.300 0.002 0.000 1.100 112 R CA 1.039 57.140 56.100 0.002 0.000 0.980 112 R CB -0.256 30.045 30.300 0.001 0.000 0.875 112 R HN 0.698 nan 8.270 nan 0.000 0.445 113 K N 0.362 120.764 120.400 0.003 0.000 2.097 113 K HA -0.109 4.211 4.320 0.000 0.000 0.206 113 K C 2.039 178.641 176.600 0.004 0.000 1.049 113 K CA 1.544 57.833 56.287 0.003 0.000 0.933 113 K CB -0.197 32.304 32.500 0.003 0.000 0.717 113 K HN 0.228 nan 8.250 nan 0.000 0.442 114 G N 1.007 109.810 108.800 0.005 0.000 2.394 114 G HA2 -0.208 3.752 3.960 0.000 0.000 0.215 114 G HA3 -0.208 3.752 3.960 0.000 0.000 0.215 114 G C 1.188 176.092 174.900 0.007 0.000 1.165 114 G CA 0.516 45.620 45.100 0.007 0.000 0.784 114 G HN 0.248 nan 8.290 nan 0.000 0.535 115 K N 0.295 120.698 120.400 0.005 0.000 2.152 115 K HA -0.116 4.204 4.320 0.000 0.000 0.206 115 K C 2.384 178.986 176.600 0.003 0.000 1.048 115 K CA 1.386 57.675 56.287 0.004 0.000 0.933 115 K CB -0.062 32.439 32.500 0.001 0.000 0.721 115 K HN 0.211 nan 8.250 nan 0.000 0.447 116 K N 2.012 122.414 120.400 0.003 0.000 2.001 116 K HA -0.180 4.140 4.320 0.000 0.000 0.208 116 K C 1.983 178.585 176.600 0.004 0.000 1.048 116 K CA 1.626 57.914 56.287 0.003 0.000 0.932 116 K CB -0.117 32.384 32.500 0.002 0.000 0.715 116 K HN -0.195 nan 8.250 nan 0.000 0.437 117 K N 0.203 120.606 120.400 0.006 0.000 2.209 117 K HA -0.069 4.251 4.320 0.000 0.000 0.204 117 K C 1.780 178.386 176.600 0.010 0.000 1.048 117 K CA 1.076 57.368 56.287 0.007 0.000 0.940 117 K CB -0.350 32.154 32.500 0.008 0.000 0.729 117 K HN 0.258 nan 8.250 nan 0.000 0.451 118 L N -0.433 120.797 121.223 0.011 0.000 2.270 118 L HA 0.244 4.584 4.340 0.000 0.000 0.210 118 L C 1.879 178.757 176.870 0.013 0.000 1.104 118 L CA 1.518 56.367 54.840 0.015 0.000 0.804 118 L CB -0.512 41.556 42.059 0.014 0.000 0.937 118 L HN 0.162 nan 8.230 nan 0.000 0.450 119 A N -0.520 122.305 122.820 0.008 0.000 1.897 119 A HA -0.131 4.189 4.320 0.000 0.000 0.215 119 A C 1.995 179.583 177.584 0.006 0.000 1.181 119 A CA 1.262 53.302 52.037 0.006 0.000 0.620 119 A CB -0.531 18.470 19.000 0.002 0.000 0.821 119 A HN 0.560 nan 8.150 nan 0.000 0.443 120 E N -0.795 119.409 120.200 0.006 0.000 2.510 120 E HA -0.048 4.302 4.350 0.000 0.000 0.202 120 E C 1.100 177.705 176.600 0.008 0.000 1.072 120 E CA 0.426 56.829 56.400 0.005 0.000 0.883 120 E CB 0.053 29.755 29.700 0.004 0.000 0.818 120 E HN 0.565 nan 8.360 nan 0.000 0.548 121 I N -0.317 120.262 120.570 0.015 0.000 4.592 121 I HA -0.048 4.122 4.170 0.000 0.000 0.329 121 I C 1.876 178.015 176.117 0.036 0.000 1.309 121 I CA 0.542 61.857 61.300 0.024 0.000 1.243 121 I CB 0.081 38.098 38.000 0.028 0.000 1.241 121 I HN -0.001 nan 8.210 nan 0.000 0.434 122 S N 2.229 117.947 115.700 0.031 0.000 2.400 122 S HA -0.005 4.465 4.470 0.000 0.000 0.232 122 S C -0.557 174.070 174.600 0.044 0.000 1.025 122 S CA 0.823 59.047 58.200 0.039 0.000 0.993 122 S CB -1.549 61.665 63.200 0.022 0.000 0.808 122 S HN 0.210 nan 8.310 nan 0.000 0.478 123 P HA -0.075 nan 4.420 nan 0.000 0.213 123 P C 1.914 179.222 177.300 0.013 0.000 1.170 123 P CA 0.931 64.040 63.100 0.015 0.000 0.898 123 P CB -0.257 31.441 31.700 -0.004 0.000 0.787 124 L N -1.196 120.027 121.223 -0.001 0.000 2.081 124 L HA -0.196 4.144 4.340 0.000 0.000 0.212 124 L C 2.025 178.939 176.870 0.074 0.000 1.080 124 L CA 1.676 56.492 54.840 -0.040 0.000 0.754 124 L CB -0.659 41.396 42.059 -0.006 0.000 0.893 124 L HN -0.127 nan 8.230 nan 0.000 0.433 125 I N 0.457 121.121 120.570 0.157 0.000 2.142 125 I HA -0.294 3.876 4.170 0.000 0.000 0.240 125 I C 2.220 178.532 176.117 0.325 0.000 1.078 125 I CA 1.485 62.957 61.300 0.285 0.000 1.343 125 I CB -1.578 36.556 38.000 0.223 0.000 1.046 125 I HN 0.447 nan 8.210 nan 0.000 0.405 126 N N 0.863 119.675 118.700 0.186 0.000 2.381 126 N HA -0.154 4.586 4.740 0.000 0.000 0.182 126 N C 1.322 176.937 175.510 0.176 0.000 1.025 126 N CA 0.970 54.130 53.050 0.182 0.000 0.888 126 N CB -0.111 38.433 38.487 0.094 0.000 0.965 126 N HN 0.388 nan 8.380 nan 0.000 0.438 127 D N 0.295 120.744 120.400 0.081 0.000 2.077 127 D HA -0.038 4.602 4.640 0.000 0.000 0.196 127 D C 1.789 178.114 176.300 0.043 0.000 0.986 127 D CA 0.769 54.752 54.000 -0.028 0.000 0.829 127 D CB -0.559 40.110 40.800 -0.218 0.000 0.983 127 D HN 0.206 nan 8.370 nan 0.000 0.453 128 F N 0.033 120.068 119.950 0.142 0.000 2.216 128 F HA -0.188 4.339 4.527 0.000 0.000 0.300 128 F C 2.445 178.499 175.800 0.423 0.000 1.085 128 F CA 0.923 59.025 58.000 0.170 0.000 1.326 128 F CB -0.043 38.926 39.000 -0.052 0.000 1.027 128 F HN 0.111 nan 8.300 nan 0.000 0.497 129 H N -0.032 119.371 119.070 0.556 0.000 2.326 129 H HA -0.061 4.495 4.556 0.000 0.000 0.301 129 H C 2.163 177.601 175.328 0.183 0.000 1.081 129 H CA 1.474 57.726 56.048 0.341 0.000 1.334 129 H CB -0.310 29.565 29.762 0.188 0.000 1.385 129 H HN 0.104 nan 8.280 nan 0.000 0.504 130 A N 0.955 123.845 122.820 0.117 0.000 1.883 130 A HA -0.169 4.151 4.320 0.000 0.000 0.217 130 A C 2.045 179.631 177.584 0.002 0.000 1.186 130 A CA 1.874 53.916 52.037 0.008 0.000 0.624 130 A CB -0.319 18.710 19.000 0.048 0.000 0.822 130 A HN 0.554 nan 8.150 nan 0.000 0.444 131 E N -0.879 119.366 120.200 0.076 0.000 2.516 131 E HA -0.015 4.335 4.350 0.000 0.000 0.199 131 E C 1.515 178.172 176.600 0.094 0.000 1.069 131 E CA 0.441 56.890 56.400 0.082 0.000 0.876 131 E CB -0.083 29.686 29.700 0.115 0.000 0.843 131 E HN 0.586 nan 8.360 nan 0.000 0.530 132 L N -0.073 121.199 121.223 0.082 0.000 2.362 132 L HA 0.017 4.357 4.340 0.000 0.000 0.204 132 L C 1.470 178.297 176.870 -0.072 0.000 1.060 132 L CA 0.534 55.406 54.840 0.053 0.000 0.827 132 L CB 0.588 42.738 42.059 0.151 0.000 1.027 132 L HN -0.010 nan 8.230 nan 0.000 0.474 133 V N -3.280 116.512 119.914 -0.203 0.000 2.988 133 V HA 0.552 4.672 4.120 0.000 0.000 0.356 133 V C 1.364 177.372 176.094 -0.144 0.000 1.380 133 V CA 0.266 62.441 62.300 -0.209 0.000 1.184 133 V CB -0.459 31.156 31.823 -0.346 0.000 1.204 133 V HN 0.189 nan 8.190 nan 0.000 0.530 134 G N 1.365 110.111 108.800 -0.090 0.000 2.395 134 G HA2 -0.123 3.837 3.960 0.000 0.000 0.214 134 G HA3 -0.123 3.837 3.960 0.000 0.000 0.214 134 G C 1.055 175.936 174.900 -0.031 0.000 1.177 134 G CA 0.686 45.755 45.100 -0.051 0.000 0.794 134 G HN 0.520 nan 8.290 nan 0.000 0.532 135 N N 0.345 119.031 118.700 -0.024 0.000 2.449 135 N HA 0.078 4.818 4.740 0.000 0.000 0.191 135 N C 0.222 175.723 175.510 -0.015 0.000 1.161 135 N CA -0.068 52.974 53.050 -0.014 0.000 0.863 135 N CB 0.385 38.867 38.487 -0.007 0.000 0.980 135 N HN 0.095 nan 8.380 nan 0.000 0.458 136 V N 1.116 121.015 119.914 -0.025 0.000 2.530 136 V HA 0.015 4.135 4.120 0.000 0.000 0.282 136 V C 0.585 176.670 176.094 -0.015 0.000 1.048 136 V CA -1.078 61.209 62.300 -0.022 0.000 0.997 136 V CB 1.039 32.842 31.823 -0.034 0.000 0.987 136 V HN 0.102 nan 8.190 nan 0.000 0.477 137 D N 6.876 127.270 120.400 -0.010 0.000 2.451 137 D HA 0.039 4.679 4.640 0.000 0.000 0.254 137 D C -1.451 174.846 176.300 -0.006 0.000 1.204 137 D CA -1.480 52.516 54.000 -0.006 0.000 0.896 137 D CB 1.570 42.368 40.800 -0.003 0.000 1.136 137 D HN 0.264 nan 8.370 nan 0.000 0.499 138 P HA -0.106 nan 4.420 nan 0.000 0.221 138 P C 0.527 177.827 177.300 -0.001 0.000 1.145 138 P CA 0.818 63.917 63.100 -0.002 0.000 0.795 138 P CB 0.376 32.076 31.700 0.000 0.000 0.775 139 D N -0.933 119.467 120.400 -0.001 0.000 2.162 139 D HA -0.033 4.607 4.640 0.000 0.000 0.205 139 D C 1.787 178.087 176.300 -0.001 0.000 0.964 139 D CA 0.981 54.981 54.000 -0.000 0.000 0.847 139 D CB -0.254 40.546 40.800 0.000 0.000 0.988 139 D HN 0.186 nan 8.370 nan 0.000 0.480 140 K N 0.273 120.672 120.400 -0.002 0.000 2.097 140 K HA -0.064 4.256 4.320 0.000 0.000 0.205 140 K C 2.056 178.653 176.600 -0.005 0.000 1.050 140 K CA 0.375 56.660 56.287 -0.002 0.000 0.938 140 K CB -0.061 32.438 32.500 -0.002 0.000 0.718 140 K HN 0.029 nan 8.250 nan 0.000 0.442 141 L N 1.510 122.729 121.223 -0.007 0.000 2.056 141 L HA -0.186 4.154 4.340 0.000 0.000 0.207 141 L C 2.445 179.312 176.870 -0.005 0.000 1.078 141 L CA 1.712 56.546 54.840 -0.010 0.000 0.749 141 L CB -0.475 41.575 42.059 -0.015 0.000 0.901 141 L HN 0.061 nan 8.230 nan 0.000 0.433 142 Q N -0.420 119.379 119.800 -0.002 0.000 2.030 142 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 142 Q C 2.138 178.136 176.000 -0.003 0.000 0.986 142 Q CA 2.929 58.731 55.803 -0.001 0.000 0.843 142 Q CB -0.908 27.831 28.738 0.000 0.000 0.904 142 Q HN 0.530 nan 8.270 nan 0.000 0.420 143 T N -0.211 114.342 114.554 -0.002 0.000 2.737 143 T HA -0.222 4.128 4.350 0.000 0.000 0.269 143 T C 1.881 176.579 174.700 -0.004 0.000 1.040 143 T CA 1.276 63.375 62.100 -0.002 0.000 1.142 143 T CB -0.888 67.980 68.868 0.000 0.000 0.861 143 T HN 0.564 nan 8.240 nan 0.000 0.456 144 C N 0.893 120.188 119.300 -0.007 0.000 2.429 144 C HA -0.019 4.441 4.460 0.000 0.000 0.277 144 C C 2.517 177.499 174.990 -0.015 0.000 1.262 144 C CA 0.385 59.397 59.018 -0.011 0.000 1.733 144 C CB -1.401 26.330 27.740 -0.016 0.000 2.010 144 C HN 0.600 nan 8.230 nan 0.000 0.483 145 I N 0.587 121.149 120.570 -0.014 0.000 2.546 145 I HA -0.106 4.064 4.170 0.000 0.000 0.255 145 I C 2.532 178.641 176.117 -0.014 0.000 1.163 145 I CA 1.359 62.649 61.300 -0.017 0.000 1.457 145 I CB -0.527 37.464 38.000 -0.014 0.000 1.092 145 I HN 0.462 nan 8.210 nan 0.000 0.434 146 E N 0.504 120.698 120.200 -0.009 0.000 2.047 146 E HA -0.148 4.202 4.350 0.000 0.000 0.191 146 E C 2.383 178.981 176.600 -0.004 0.000 0.987 146 E CA 1.189 57.586 56.400 -0.005 0.000 0.799 146 E CB -0.078 29.620 29.700 -0.003 0.000 0.752 146 E HN 0.261 nan 8.360 nan 0.000 0.449 147 V N 1.805 121.717 119.914 -0.004 0.000 2.287 147 V HA -0.261 3.859 4.120 0.000 0.000 0.248 147 V C 2.362 178.452 176.094 -0.005 0.000 1.053 147 V CA 1.505 63.803 62.300 -0.002 0.000 1.027 147 V CB -0.451 31.372 31.823 -0.001 0.000 0.646 147 V HN 0.268 nan 8.190 nan 0.000 0.447 148 L N 0.141 121.357 121.223 -0.012 0.000 2.131 148 L HA -0.092 4.248 4.340 0.000 0.000 0.210 148 L C 2.558 179.421 176.870 -0.012 0.000 1.092 148 L CA 1.601 56.431 54.840 -0.018 0.000 0.759 148 L CB -1.011 41.031 42.059 -0.029 0.000 0.903 148 L HN 0.485 nan 8.230 nan 0.000 0.435 149 G N -0.662 108.133 108.800 -0.008 0.000 2.434 149 G HA2 -0.228 3.732 3.960 0.000 0.000 0.214 149 G HA3 -0.228 3.732 3.960 0.000 0.000 0.214 149 G C 1.353 176.255 174.900 0.004 0.000 1.202 149 G CA 0.424 45.523 45.100 -0.002 0.000 0.788 149 G HN 0.324 nan 8.290 nan 0.000 0.539 150 E N -0.049 120.153 120.200 0.004 0.000 2.108 150 E HA -0.199 4.151 4.350 0.000 0.000 0.203 150 E C 2.494 179.099 176.600 0.008 0.000 1.022 150 E CA 1.246 57.650 56.400 0.007 0.000 0.823 150 E CB -0.219 29.485 29.700 0.007 0.000 0.744 150 E HN 0.516 nan 8.360 nan 0.000 0.456 151 I N 0.298 120.871 120.570 0.005 0.000 2.179 151 I HA -0.259 3.911 4.170 0.000 0.000 0.242 151 I C 2.423 178.544 176.117 0.007 0.000 1.088 151 I CA 0.472 61.775 61.300 0.005 0.000 1.357 151 I CB -0.195 37.804 38.000 -0.002 0.000 1.051 151 I HN 0.169 nan 8.210 nan 0.000 0.409 152 L N 1.061 122.288 121.223 0.005 0.000 2.079 152 L HA -0.232 4.109 4.340 0.000 0.000 0.210 152 L C 2.361 179.244 176.870 0.021 0.000 1.081 152 L CA 1.907 56.754 54.840 0.011 0.000 0.752 152 L CB -0.751 41.313 42.059 0.008 0.000 0.896 152 L HN 0.124 nan 8.230 nan 0.000 0.433 153 K N -0.996 119.416 120.400 0.020 0.000 2.025 153 K HA -0.084 4.236 4.320 0.000 0.000 0.207 153 K C 2.013 178.628 176.600 0.026 0.000 1.049 153 K CA 1.156 57.457 56.287 0.025 0.000 0.933 153 K CB -0.726 31.787 32.500 0.021 0.000 0.714 153 K HN 0.523 nan 8.250 nan 0.000 0.438 154 G N 1.707 110.519 108.800 0.020 0.000 2.514 154 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 154 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 154 G C 1.493 176.405 174.900 0.019 0.000 1.198 154 G CA 0.947 46.058 45.100 0.018 0.000 0.780 154 G HN 0.123 nan 8.290 nan 0.000 0.565 155 K N -0.141 120.271 120.400 0.019 0.000 2.505 155 K HA 0.203 4.523 4.320 0.000 0.000 0.192 155 K C -0.080 176.536 176.600 0.027 0.000 1.025 155 K CA 0.176 56.473 56.287 0.017 0.000 1.086 155 K CB 0.012 32.519 32.500 0.012 0.000 0.840 155 K HN 0.162 nan 8.250 nan 0.000 0.514 156 T N 0.148 114.729 114.554 0.044 0.000 3.746 156 T HA 0.044 4.394 4.350 0.000 0.000 0.254 156 T C -1.299 173.459 174.700 0.097 0.000 0.628 156 T CA -0.534 61.618 62.100 0.086 0.000 1.163 156 T CB -0.222 68.716 68.868 0.116 0.000 1.083 156 T HN 0.123 nan 8.240 nan 0.000 0.521 157 D N 1.669 122.119 120.400 0.083 0.000 2.387 157 D HA 0.082 4.723 4.640 0.000 0.000 0.257 157 D C 0.203 176.581 176.300 0.131 0.000 1.198 157 D CA 0.399 54.445 54.000 0.077 0.000 0.945 157 D CB 0.073 40.906 40.800 0.055 0.000 0.907 157 D HN 0.430 nan 8.370 nan 0.000 0.518 158 Y N 0.000 120.286 120.300 -0.023 0.000 2.660 158 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 158 Y CA 0.000 58.079 58.100 -0.035 0.000 1.940 158 Y CB 0.000 38.441 38.460 -0.031 0.000 1.050 158 Y HN 0.000 nan 8.280 nan 0.000 0.758