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 2vxj_1_U DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.704 177.584 0.200 0.000 1.274 1 A CA 0.000 52.111 52.037 0.123 0.000 0.836 1 A CB 0.000 19.045 19.000 0.075 0.000 0.831 2 W N 1.112 122.422 121.300 0.017 0.000 3.129 2 W HA 0.698 5.358 4.660 0.000 0.000 0.333 2 W C -0.999 175.531 176.519 0.019 0.000 1.141 2 W CA -0.206 57.150 57.345 0.018 0.000 1.224 2 W CB 1.539 31.011 29.460 0.021 0.000 1.393 2 W HN 0.855 nan 8.180 nan 0.000 0.499 3 K N 4.378 124.295 120.400 -0.806 0.000 2.422 3 K HA 0.829 5.149 4.320 0.000 0.000 0.251 3 K C -0.430 175.269 176.600 -1.501 0.000 0.933 3 K CA -0.545 55.206 56.287 -0.892 0.000 0.798 3 K CB 1.899 34.158 32.500 -0.402 0.000 1.238 3 K HN 0.819 nan 8.250 nan 0.000 0.428 4 G N 1.746 109.772 108.800 -1.290 0.000 2.340 4 G HA2 0.197 4.157 3.960 0.000 0.000 0.299 4 G HA3 0.197 4.157 3.960 0.000 0.000 0.299 4 G C -1.776 173.031 174.900 -0.155 0.000 1.291 4 G CA -0.616 44.046 45.100 -0.731 0.000 0.841 4 G HN 0.421 nan 8.290 nan 0.000 0.500 5 E N -0.189 120.043 120.200 0.054 0.000 2.179 5 E HA 0.549 4.899 4.350 0.000 0.000 0.275 5 E C -0.758 175.967 176.600 0.207 0.000 0.945 5 E CA -0.591 55.881 56.400 0.121 0.000 0.792 5 E CB 2.336 32.072 29.700 0.060 0.000 1.125 5 E HN 0.304 nan 8.360 nan 0.000 0.397 6 V N 4.133 124.172 119.914 0.208 0.000 2.334 6 V HA 0.213 4.333 4.120 0.000 0.000 0.281 6 V C -0.116 176.018 176.094 0.066 0.000 1.016 6 V CA -0.809 61.602 62.300 0.185 0.000 0.832 6 V CB 0.920 32.901 31.823 0.263 0.000 0.999 6 V HN 0.462 nan 8.190 nan 0.000 0.439 7 L N 3.760 124.998 121.223 0.026 0.000 2.349 7 L HA 0.448 4.788 4.340 0.000 0.000 0.275 7 L C 1.536 178.327 176.870 -0.132 0.000 1.115 7 L CA 0.697 55.499 54.840 -0.063 0.000 0.820 7 L CB 1.268 43.310 42.059 -0.029 0.000 1.135 7 L HN 0.720 nan 8.230 nan 0.000 0.445 8 A N 3.189 125.794 122.820 -0.358 0.000 1.972 8 A HA -0.179 4.141 4.320 0.000 0.000 0.219 8 A C 1.596 179.062 177.584 -0.198 0.000 1.169 8 A CA 1.648 53.245 52.037 -0.732 0.000 0.635 8 A CB -0.702 17.548 19.000 -1.250 0.000 0.810 8 A HN 0.910 nan 8.150 nan 0.000 0.446 9 N N -0.138 118.528 118.700 -0.057 0.000 2.461 9 N HA -0.044 4.696 4.740 0.000 0.000 0.188 9 N C 0.013 175.601 175.510 0.130 0.000 1.134 9 N CA 0.339 53.456 53.050 0.110 0.000 0.878 9 N CB -0.707 37.802 38.487 0.036 0.000 0.972 9 N HN 0.281 nan 8.380 nan 0.000 0.456 10 N N 1.518 120.260 118.700 0.070 0.000 2.663 10 N HA 0.002 4.743 4.740 0.000 0.000 0.250 10 N C 0.709 176.104 175.510 -0.191 0.000 1.129 10 N CA -0.112 52.921 53.050 -0.028 0.000 0.995 10 N CB 0.473 38.958 38.487 -0.004 0.000 1.324 10 N HN 0.342 nan 8.380 nan 0.000 0.512 11 E N 2.948 122.894 120.200 -0.424 0.000 2.118 11 E HA -0.188 4.162 4.350 0.000 0.000 0.195 11 E C 1.318 177.614 176.600 -0.506 0.000 0.992 11 E CA 1.406 57.226 56.400 -0.967 0.000 0.804 11 E CB 0.049 29.328 29.700 -0.701 0.000 0.741 11 E HN 0.655 nan 8.360 nan 0.000 0.458 12 A N 0.428 123.094 122.820 -0.257 0.000 2.119 12 A HA 0.227 4.547 4.320 0.000 0.000 0.217 12 A C 1.196 178.717 177.584 -0.105 0.000 1.153 12 A CA 1.093 53.041 52.037 -0.148 0.000 0.692 12 A CB -0.776 18.168 19.000 -0.094 0.000 0.799 12 A HN 0.512 nan 8.150 nan 0.000 0.458 13 G N -1.545 107.201 108.800 -0.090 0.000 2.730 13 G HA2 0.040 4.001 3.960 0.000 0.000 0.686 13 G HA3 0.040 4.001 3.960 0.000 0.000 0.686 13 G C -0.563 174.324 174.900 -0.021 0.000 1.343 13 G CA -0.047 45.033 45.100 -0.033 0.000 0.826 13 G HN 0.846 nan 8.290 nan 0.000 0.582 14 Q N -0.228 119.570 119.800 -0.003 0.000 2.398 14 Q HA 0.581 4.921 4.340 0.000 0.000 0.251 14 Q C 0.274 176.215 176.000 -0.098 0.000 0.999 14 Q CA -0.504 55.302 55.803 0.005 0.000 0.874 14 Q CB 1.391 30.188 28.738 0.099 0.000 1.215 14 Q HN 1.507 nan 8.270 nan 0.000 0.470 15 V N 4.857 124.713 119.914 -0.096 0.000 2.673 15 V HA 0.315 4.435 4.120 0.000 0.000 0.303 15 V C 0.107 176.010 176.094 -0.318 0.000 1.046 15 V CA 0.879 63.078 62.300 -0.168 0.000 1.126 15 V CB 0.739 32.506 31.823 -0.094 0.000 0.934 15 V HN 1.035 nan 8.190 nan 0.000 0.487 16 T N 2.331 116.554 114.554 -0.552 0.000 2.937 16 T HA 0.373 4.723 4.350 0.000 0.000 0.283 16 T C 1.001 175.421 174.700 -0.466 0.000 1.012 16 T CA 0.012 61.488 62.100 -1.040 0.000 0.997 16 T CB 1.467 69.388 68.868 -1.579 0.000 1.136 16 T HN 0.936 nan 8.240 nan 0.000 0.551 17 S N -0.146 115.357 115.700 -0.328 0.000 2.603 17 S HA 0.183 4.653 4.470 0.000 0.000 0.220 17 S C 0.683 175.268 174.600 -0.025 0.000 0.967 17 S CA -0.505 57.682 58.200 -0.022 0.000 0.920 17 S CB -0.556 62.756 63.200 0.186 0.000 0.773 17 S HN 0.628 nan 8.310 nan 0.000 0.529 18 I N 2.900 123.412 120.570 -0.097 0.000 2.312 18 I HA 0.360 4.530 4.170 0.000 0.000 0.291 18 I C -0.143 175.967 176.117 -0.012 0.000 1.031 18 I CA -0.708 60.579 61.300 -0.020 0.000 1.293 18 I CB 0.470 38.468 38.000 -0.004 0.000 1.403 18 I HN 0.238 nan 8.210 nan 0.000 0.484 19 I N 7.311 127.889 120.570 0.013 0.000 2.307 19 I HA 0.133 4.303 4.170 0.000 0.000 0.289 19 I C -0.279 175.869 176.117 0.051 0.000 1.021 19 I CA -0.803 60.514 61.300 0.029 0.000 1.224 19 I CB 0.713 38.718 38.000 0.009 0.000 1.376 19 I HN 0.418 nan 8.210 nan 0.000 0.470 20 Y N 8.209 128.513 120.300 0.007 0.000 2.436 20 Y HA 0.213 4.763 4.550 0.000 0.000 0.336 20 Y C -0.019 175.895 175.900 0.023 0.000 1.049 20 Y CA -0.018 58.101 58.100 0.032 0.000 1.294 20 Y CB 0.287 38.788 38.460 0.068 0.000 1.179 20 Y HN 0.519 nan 8.280 nan 0.000 0.520 21 N N 7.399 125.800 118.700 -0.499 0.000 2.384 21 N HA 0.339 5.079 4.740 0.000 0.000 0.301 21 N C -2.937 172.360 175.510 -0.355 0.000 1.133 21 N CA -1.997 50.889 53.050 -0.273 0.000 0.853 21 N CB 1.429 39.807 38.487 -0.181 0.000 1.241 21 N HN 0.385 nan 8.380 nan 0.000 0.502 22 P HA 0.005 nan 4.420 nan 0.000 0.260 22 P C 0.876 178.112 177.300 -0.108 0.000 1.172 22 P CA 1.122 64.191 63.100 -0.050 0.000 0.760 22 P CB 0.123 31.812 31.700 -0.017 0.000 0.773 23 G N 2.436 111.189 108.800 -0.078 0.000 2.241 23 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 23 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 23 G C 0.030 174.856 174.900 -0.123 0.000 0.998 23 G CA -0.263 44.788 45.100 -0.082 0.000 0.621 23 G HN 0.495 nan 8.290 nan 0.000 0.519 24 D N 0.648 120.875 120.400 -0.289 0.000 2.488 24 D HA 0.400 5.041 4.640 0.000 0.000 0.238 24 D C 0.604 176.877 176.300 -0.046 0.000 1.138 24 D CA 0.383 54.204 54.000 -0.298 0.000 0.873 24 D CB 1.544 41.938 40.800 -0.676 0.000 1.183 24 D HN 0.264 nan 8.370 nan 0.000 0.458 25 V N 3.890 123.808 119.914 0.006 0.000 2.435 25 V HA 0.462 4.582 4.120 0.000 0.000 0.290 25 V C 0.469 176.636 176.094 0.121 0.000 1.030 25 V CA -0.744 61.605 62.300 0.080 0.000 0.881 25 V CB 1.126 32.954 31.823 0.008 0.000 0.983 25 V HN 0.376 nan 8.190 nan 0.000 0.445 26 I N 1.236 121.948 120.570 0.237 0.000 2.785 26 I HA 0.839 5.009 4.170 0.000 0.000 0.302 26 I C -0.540 175.656 176.117 0.132 0.000 1.069 26 I CA -0.384 61.035 61.300 0.199 0.000 1.045 26 I CB 2.798 40.974 38.000 0.293 0.000 1.236 26 I HN 0.439 nan 8.210 nan 0.000 0.429 27 T N 5.783 120.372 114.554 0.058 0.000 2.848 27 T HA 0.663 5.013 4.350 0.000 0.000 0.285 27 T C -0.427 174.300 174.700 0.045 0.000 0.995 27 T CA -0.342 61.771 62.100 0.021 0.000 0.970 27 T CB 1.541 70.369 68.868 -0.067 0.000 0.976 27 T HN 0.428 nan 8.240 nan 0.000 0.441 28 I N 2.616 123.206 120.570 0.034 0.000 2.498 28 I HA 0.596 4.766 4.170 0.000 0.000 0.290 28 I C -0.876 175.260 176.117 0.031 0.000 1.032 28 I CA -1.158 60.158 61.300 0.025 0.000 1.073 28 I CB 2.200 40.176 38.000 -0.040 0.000 1.251 28 I HN 0.244 nan 8.210 nan 0.000 0.426 29 V N 4.813 124.751 119.914 0.040 0.000 2.483 29 V HA 0.751 4.871 4.120 0.000 0.000 0.297 29 V C -0.124 175.972 176.094 0.004 0.000 1.027 29 V CA -0.453 61.858 62.300 0.019 0.000 0.855 29 V CB 1.657 33.500 31.823 0.033 0.000 0.995 29 V HN 0.843 nan 8.190 nan 0.000 0.424 30 A N 3.812 126.603 122.820 -0.050 0.000 2.374 30 A HA 1.045 5.365 4.320 0.000 0.000 0.317 30 A C -0.311 177.184 177.584 -0.147 0.000 1.094 30 A CA -0.181 51.809 52.037 -0.078 0.000 0.765 30 A CB 1.867 20.780 19.000 -0.144 0.000 1.268 30 A HN 1.550 nan 8.150 nan 0.000 0.438 31 A N 0.430 123.189 122.820 -0.101 0.000 2.572 31 A HA 1.010 5.330 4.320 0.000 0.000 0.295 31 A C 0.112 177.706 177.584 0.017 0.000 1.072 31 A CA 0.099 52.067 52.037 -0.116 0.000 0.691 31 A CB 1.183 20.149 19.000 -0.057 0.000 1.291 31 A HN 2.866 nan 8.150 nan 0.000 0.404 32 G N -1.140 107.593 108.800 -0.112 0.000 2.331 32 G HA2 0.258 4.219 3.960 0.000 0.000 0.479 32 G HA3 0.258 4.219 3.960 0.000 0.000 0.479 32 G C -1.550 173.282 174.900 -0.112 0.000 1.262 32 G CA -0.366 44.732 45.100 -0.003 0.000 1.029 32 G HN 1.400 nan 8.290 nan 0.000 0.487 33 W N -0.051 121.436 121.300 0.311 0.000 2.883 33 W HA 0.800 5.460 4.660 0.000 0.000 0.335 33 W C 0.193 176.740 176.519 0.047 0.000 1.083 33 W CA -0.012 57.474 57.345 0.236 0.000 1.233 33 W CB 2.575 32.094 29.460 0.097 0.000 1.412 33 W HN 1.379 nan 8.180 nan 0.000 0.490 34 A N 1.639 124.654 122.820 0.326 0.000 2.594 34 A HA 0.812 5.132 4.320 0.000 0.000 0.295 34 A C -1.392 176.399 177.584 0.346 0.000 1.071 34 A CA -0.677 51.403 52.037 0.071 0.000 0.685 34 A CB 1.997 20.743 19.000 -0.422 0.000 1.285 34 A HN 0.405 nan 8.150 nan 0.000 0.405 35 S N -0.687 115.129 115.700 0.193 0.000 2.542 35 S HA 0.590 5.060 4.470 0.000 0.000 0.293 35 S C -0.129 174.598 174.600 0.211 0.000 1.089 35 S CA -0.303 58.085 58.200 0.314 0.000 0.961 35 S CB 0.829 64.108 63.200 0.131 0.000 1.062 35 S HN 1.317 nan 8.310 nan 0.000 0.483 36 Y N 1.950 122.406 120.300 0.260 0.000 2.461 36 Y HA 0.614 5.164 4.550 0.000 0.000 0.277 36 Y C 1.231 177.148 175.900 0.029 0.000 1.182 36 Y CA 0.227 58.403 58.100 0.128 0.000 1.276 36 Y CB -0.135 38.329 38.460 0.008 0.000 1.087 36 Y HN 0.758 nan 8.280 nan 0.000 0.519 37 G N -0.645 108.011 108.800 -0.240 0.000 4.366 37 G HA2 -0.022 3.938 3.960 0.000 0.000 0.194 37 G HA3 -0.022 3.938 3.960 0.000 0.000 0.194 37 G C -2.266 172.532 174.900 -0.170 0.000 1.275 37 G CA -0.382 44.616 45.100 -0.170 0.000 0.847 37 G HN 0.230 nan 8.290 nan 0.000 0.299 38 P HA 0.234 nan 4.420 nan 0.000 0.271 38 P C 1.268 178.523 177.300 -0.076 0.000 1.244 38 P CA 1.135 64.174 63.100 -0.102 0.000 0.793 38 P CB 0.573 32.274 31.700 0.003 0.000 0.984 39 T N -3.260 111.249 114.554 -0.075 0.000 2.951 39 T HA -0.072 4.278 4.350 0.000 0.000 0.268 39 T C 0.810 175.407 174.700 -0.172 0.000 1.073 39 T CA 0.663 62.703 62.100 -0.101 0.000 1.134 39 T CB -0.478 68.340 68.868 -0.084 0.000 0.884 39 T HN 0.363 nan 8.240 nan 0.000 0.479 40 Q N 1.053 120.706 119.800 -0.246 0.000 2.454 40 Q HA 0.305 4.646 4.340 0.000 0.000 0.247 40 Q C -0.253 175.348 176.000 -0.664 0.000 1.028 40 Q CA 0.052 55.547 55.803 -0.514 0.000 0.910 40 Q CB 0.509 28.834 28.738 -0.688 0.000 1.276 40 Q HN 0.221 nan 8.270 nan 0.000 0.489 41 K N 0.750 120.711 120.400 -0.732 0.000 2.328 41 K HA 0.478 4.798 4.320 0.000 0.000 0.246 41 K C -1.023 175.363 176.600 -0.356 0.000 0.955 41 K CA -0.445 55.660 56.287 -0.304 0.000 0.817 41 K CB 1.854 34.340 32.500 -0.023 0.000 1.208 41 K HN 0.574 nan 8.250 nan 0.000 0.432 42 W N -0.098 121.487 121.300 0.475 0.000 2.962 42 W HA 0.406 5.067 4.660 0.000 0.000 0.341 42 W C 0.409 177.217 176.519 0.482 0.000 1.155 42 W CA -1.007 56.625 57.345 0.478 0.000 1.165 42 W CB 1.888 31.556 29.460 0.347 0.000 1.435 42 W HN 0.702 nan 8.180 nan 0.000 0.546 43 G N 1.102 110.116 108.800 0.358 0.000 2.535 43 G HA2 0.258 4.218 3.960 0.000 0.000 0.282 43 G HA3 0.258 4.218 3.960 0.000 0.000 0.282 43 G C -1.796 173.110 174.900 0.009 0.000 1.350 43 G CA -0.797 44.292 45.100 -0.018 0.000 1.039 43 G HN 0.095 nan 8.290 nan 0.000 0.509 44 P HA -0.082 nan 4.420 nan 0.000 0.222 44 P C 1.301 178.440 177.300 -0.269 0.000 1.142 44 P CA 1.151 63.724 63.100 -0.877 0.000 0.788 44 P CB 0.174 31.359 31.700 -0.858 0.000 0.767 45 Q N -1.366 118.383 119.800 -0.086 0.000 2.424 45 Q HA 0.227 4.567 4.340 0.000 0.000 0.204 45 Q C 1.245 177.349 176.000 0.173 0.000 0.933 45 Q CA 0.430 56.259 55.803 0.043 0.000 0.929 45 Q CB -0.062 28.728 28.738 0.086 0.000 1.037 45 Q HN 0.186 nan 8.270 nan 0.000 0.511 46 G N 2.024 110.937 108.800 0.188 0.000 2.553 46 G HA2 -0.273 3.687 3.960 0.000 0.000 0.242 46 G HA3 -0.273 3.687 3.960 0.000 0.000 0.242 46 G C -0.868 174.039 174.900 0.012 0.000 1.277 46 G CA -0.125 45.060 45.100 0.141 0.000 0.910 46 G HN 0.324 nan 8.290 nan 0.000 0.576 47 D N 0.927 121.117 120.400 -0.350 0.000 2.473 47 D HA 0.371 5.011 4.640 0.000 0.000 0.226 47 D C 1.883 177.764 176.300 -0.698 0.000 1.089 47 D CA -0.265 53.349 54.000 -0.643 0.000 0.883 47 D CB 0.353 40.502 40.800 -1.085 0.000 1.029 47 D HN 0.653 nan 8.370 nan 0.000 0.517 48 R N 2.289 122.315 120.500 -0.790 0.000 2.341 48 R HA -0.037 4.303 4.340 0.000 0.000 0.213 48 R C 0.426 176.277 176.300 -0.748 0.000 1.082 48 R CA 0.993 56.250 56.100 -1.405 0.000 1.017 48 R CB 0.001 29.881 30.300 -0.700 0.000 0.860 48 R HN 0.345 nan 8.270 nan 0.000 0.473 49 E N -0.124 119.846 120.200 -0.383 0.000 2.476 49 E HA 0.016 4.366 4.350 0.000 0.000 0.199 49 E C -0.550 175.990 176.600 -0.101 0.000 1.021 49 E CA -0.132 56.169 56.400 -0.165 0.000 0.907 49 E CB 0.300 29.982 29.700 -0.029 0.000 0.974 49 E HN 0.316 nan 8.360 nan 0.000 0.489 50 H N 2.098 120.999 119.070 -0.282 0.000 2.489 50 H HA 0.184 4.740 4.556 0.000 0.000 0.322 50 H C -2.090 173.142 175.328 -0.161 0.000 1.091 50 H CA -2.197 53.718 56.048 -0.222 0.000 1.291 50 H CB 0.811 30.348 29.762 -0.376 0.000 1.436 50 H HN -0.095 nan 8.280 nan 0.000 0.480 51 P HA 0.061 nan 4.420 nan 0.000 0.274 51 P C -0.551 176.613 177.300 -0.227 0.000 1.256 51 P CA -0.447 62.495 63.100 -0.265 0.000 0.795 51 P CB 0.885 32.435 31.700 -0.249 0.000 1.038 52 D N 0.799 121.146 120.400 -0.089 0.000 2.339 52 D HA 0.044 4.684 4.640 0.000 0.000 0.241 52 D C 0.023 176.306 176.300 -0.029 0.000 1.183 52 D CA 0.108 54.095 54.000 -0.022 0.000 0.859 52 D CB 0.357 41.194 40.800 0.061 0.000 1.067 52 D HN 0.205 nan 8.370 nan 0.000 0.484 53 Q N 2.100 121.881 119.800 -0.033 0.000 2.237 53 Q HA 0.359 4.699 4.340 0.000 0.000 0.252 53 Q C 0.616 176.635 176.000 0.032 0.000 0.877 53 Q CA -0.306 55.490 55.803 -0.011 0.000 1.011 53 Q CB 0.729 29.455 28.738 -0.021 0.000 1.118 53 Q HN 0.708 nan 8.270 nan 0.000 0.458 54 G N 0.891 109.740 108.800 0.083 0.000 2.309 54 G HA2 -0.202 3.758 3.960 0.000 0.000 0.183 54 G HA3 -0.202 3.758 3.960 0.000 0.000 0.183 54 G C -0.199 174.724 174.900 0.039 0.000 1.063 54 G CA -0.642 44.537 45.100 0.131 0.000 0.768 54 G HN 0.272 nan 8.290 nan 0.000 0.490 55 L N 0.243 121.455 121.223 -0.019 0.000 2.483 55 L HA 0.264 4.604 4.340 0.000 0.000 0.275 55 L C 2.510 179.222 176.870 -0.264 0.000 1.220 55 L CA 0.096 54.859 54.840 -0.130 0.000 0.833 55 L CB 0.355 42.338 42.059 -0.127 0.000 1.102 55 L HN 0.416 nan 8.230 nan 0.000 0.490 56 I N -0.856 119.633 120.570 -0.136 0.000 2.567 56 I HA -0.109 4.061 4.170 0.000 0.000 0.257 56 I C 0.853 176.839 176.117 -0.219 0.000 1.184 56 I CA 0.813 62.038 61.300 -0.125 0.000 1.451 56 I CB -0.122 37.882 38.000 0.008 0.000 1.089 56 I HN 0.478 nan 8.210 nan 0.000 0.441 57 C N 2.251 121.404 119.300 -0.244 0.000 2.455 57 C HA 0.426 4.886 4.460 0.000 0.000 0.321 57 C C 1.321 176.181 174.990 -0.216 0.000 1.102 57 C CA -0.644 58.242 59.018 -0.219 0.000 1.413 57 C CB 0.072 27.735 27.740 -0.129 0.000 1.952 57 C HN 0.388 nan 8.230 nan 0.000 0.428 58 H N 1.431 120.469 119.070 -0.053 0.000 2.559 58 H HA 0.017 4.573 4.556 0.000 0.000 0.273 58 H C 0.662 175.937 175.328 -0.089 0.000 1.000 58 H CA 0.961 56.974 56.048 -0.060 0.000 1.195 58 H CB 0.222 29.958 29.762 -0.043 0.000 1.368 58 H HN 0.702 nan 8.280 nan 0.000 0.592 59 D N -0.007 120.380 120.400 -0.021 0.000 2.363 59 D HA 0.306 4.947 4.640 0.000 0.000 0.214 59 D C 0.566 176.759 176.300 -0.179 0.000 1.093 59 D CA 0.133 54.085 54.000 -0.081 0.000 0.837 59 D CB 0.695 41.461 40.800 -0.058 0.000 0.948 59 D HN 0.267 nan 8.370 nan 0.000 0.507 60 A N -0.216 122.487 122.820 -0.196 0.000 2.566 60 A HA 0.585 4.905 4.320 0.000 0.000 0.292 60 A C -0.888 176.549 177.584 -0.244 0.000 1.112 60 A CA -0.673 51.190 52.037 -0.290 0.000 0.707 60 A CB 0.974 19.857 19.000 -0.195 0.000 1.302 60 A HN -0.127 nan 8.150 nan 0.000 0.409 61 F N 0.071 119.955 119.950 -0.110 0.000 2.496 61 F HA 0.303 4.830 4.527 0.000 0.000 0.344 61 F C 1.423 177.083 175.800 -0.233 0.000 1.155 61 F CA -0.672 57.238 58.000 -0.151 0.000 1.302 61 F CB 0.292 39.207 39.000 -0.141 0.000 1.159 61 F HN 0.584 nan 8.300 nan 0.000 0.595 62 C N 2.904 122.160 119.300 -0.072 0.000 2.523 62 C HA 0.374 4.834 4.460 0.000 0.000 0.406 62 C C 1.354 176.073 174.990 -0.451 0.000 1.449 62 C CA 1.058 59.860 59.018 -0.361 0.000 1.588 62 C CB -1.385 26.023 27.740 -0.553 0.000 2.514 62 C HN 1.177 nan 8.230 nan 0.000 0.606 63 G N 3.951 112.435 108.800 -0.526 0.000 2.175 63 G HA2 0.026 3.986 3.960 0.000 0.000 0.244 63 G HA3 0.026 3.986 3.960 0.000 0.000 0.244 63 G C 0.194 174.929 174.900 -0.276 0.000 0.982 63 G CA 0.217 45.015 45.100 -0.504 0.000 0.641 63 G HN 1.696 nan 8.290 nan 0.000 0.527 64 A N -0.207 122.487 122.820 -0.211 0.000 2.304 64 A HA 0.772 5.092 4.320 0.000 0.000 0.271 64 A C 0.341 177.908 177.584 -0.027 0.000 1.091 64 A CA -0.096 51.904 52.037 -0.061 0.000 0.812 64 A CB 0.863 19.821 19.000 -0.071 0.000 1.056 64 A HN 1.397 nan 8.150 nan 0.000 0.489 65 L N 2.376 123.617 121.223 0.030 0.000 2.367 65 L HA 0.518 4.858 4.340 0.000 0.000 0.275 65 L C 0.140 176.996 176.870 -0.023 0.000 1.129 65 L CA 0.522 55.412 54.840 0.083 0.000 0.839 65 L CB 0.951 43.023 42.059 0.022 0.000 1.133 65 L HN 0.829 nan 8.230 nan 0.000 0.453 66 V N 3.178 123.091 119.914 -0.002 0.000 3.167 66 V HA 0.779 4.899 4.120 0.000 0.000 0.310 66 V C -0.599 175.463 176.094 -0.054 0.000 1.207 66 V CA -0.832 61.433 62.300 -0.059 0.000 1.059 66 V CB 1.959 33.744 31.823 -0.064 0.000 1.079 66 V HN 1.010 nan 8.190 nan 0.000 0.446 67 M N 0.241 119.785 119.600 -0.094 0.000 2.622 67 M HA 0.753 5.233 4.480 0.000 0.000 0.276 67 M C -1.535 174.711 176.300 -0.091 0.000 1.265 67 M CA -0.793 54.447 55.300 -0.101 0.000 0.850 67 M CB 2.666 35.173 32.600 -0.155 0.000 1.720 67 M HN 0.626 nan 8.290 nan 0.000 0.465 68 K N 1.489 121.841 120.400 -0.081 0.000 2.259 68 K HA 0.754 5.075 4.320 0.000 0.000 0.249 68 K C -1.507 175.053 176.600 -0.066 0.000 0.942 68 K CA -0.592 55.656 56.287 -0.064 0.000 0.816 68 K CB 2.818 35.289 32.500 -0.049 0.000 1.155 68 K HN 0.661 nan 8.250 nan 0.000 0.428 69 I N 2.554 123.096 120.570 -0.046 0.000 2.382 69 I HA 0.208 4.378 4.170 0.000 0.000 0.285 69 I C 0.903 177.020 176.117 -0.000 0.000 1.007 69 I CA -0.070 61.216 61.300 -0.023 0.000 1.142 69 I CB 1.215 39.193 38.000 -0.036 0.000 1.289 69 I HN 0.975 nan 8.210 nan 0.000 0.453 70 G N 6.210 115.012 108.800 0.003 0.000 2.660 70 G HA2 -0.443 3.517 3.960 0.000 0.000 0.321 70 G HA3 -0.443 3.517 3.960 0.000 0.000 0.321 70 G C 0.641 175.538 174.900 -0.005 0.000 1.246 70 G CA 1.065 46.168 45.100 0.005 0.000 1.000 70 G HN 0.921 nan 8.290 nan 0.000 0.550 71 N N 1.399 120.099 118.700 0.001 0.000 2.515 71 N HA 0.261 5.001 4.740 0.000 0.000 0.191 71 N C 1.128 176.636 175.510 -0.004 0.000 1.182 71 N CA 1.250 54.299 53.050 -0.002 0.000 0.879 71 N CB -0.118 38.369 38.487 0.001 0.000 0.984 71 N HN 1.095 nan 8.380 nan 0.000 0.453 72 S N -1.451 114.246 115.700 -0.005 0.000 2.608 72 S HA 0.511 4.981 4.470 0.000 0.000 0.261 72 S C 0.892 175.485 174.600 -0.011 0.000 1.314 72 S CA -0.499 57.698 58.200 -0.005 0.000 0.992 72 S CB 0.550 63.747 63.200 -0.004 0.000 0.935 72 S HN 0.329 nan 8.310 nan 0.000 0.564 73 G N 0.499 109.294 108.800 -0.008 0.000 2.651 73 G HA2 0.450 4.410 3.960 0.000 0.000 0.260 73 G HA3 0.450 4.410 3.960 0.000 0.000 0.260 73 G C 0.241 175.126 174.900 -0.025 0.000 1.216 73 G CA -0.238 44.853 45.100 -0.014 0.000 0.913 73 G HN 1.129 nan 8.290 nan 0.000 0.535 74 T N -1.918 112.613 114.554 -0.037 0.000 2.918 74 T HA 0.493 4.844 4.350 0.000 0.000 0.302 74 T C 0.049 174.717 174.700 -0.052 0.000 1.045 74 T CA -0.125 61.944 62.100 -0.052 0.000 1.114 74 T CB 0.798 69.627 68.868 -0.066 0.000 0.965 74 T HN 0.296 nan 8.240 nan 0.000 0.540 75 I N 3.111 123.638 120.570 -0.073 0.000 2.499 75 I HA 0.354 4.524 4.170 0.000 0.000 0.288 75 I C -2.545 173.494 176.117 -0.130 0.000 1.048 75 I CA -2.993 58.258 61.300 -0.082 0.000 1.062 75 I CB 2.572 40.516 38.000 -0.094 0.000 1.238 75 I HN 0.424 nan 8.210 nan 0.000 0.426 76 P HA 0.060 nan 4.420 nan 0.000 0.268 76 P C 0.324 177.501 177.300 -0.204 0.000 1.204 76 P CA 0.004 63.016 63.100 -0.147 0.000 0.768 76 P CB 1.096 32.715 31.700 -0.134 0.000 0.842 77 V N 1.333 121.133 119.914 -0.191 0.000 3.013 77 V HA 0.012 4.132 4.120 0.000 0.000 0.238 77 V C 1.104 177.095 176.094 -0.171 0.000 1.161 77 V CA 0.486 62.657 62.300 -0.215 0.000 1.170 77 V CB -0.881 30.831 31.823 -0.186 0.000 0.917 77 V HN 0.631 nan 8.190 nan 0.000 0.478 78 N N 0.769 119.376 118.700 -0.155 0.000 1.222 78 N HA -0.292 4.448 4.740 0.000 0.000 0.134 78 N C 1.508 176.903 175.510 -0.191 0.000 0.787 78 N CA 2.838 55.794 53.050 -0.156 0.000 0.929 78 N CB -1.388 37.026 38.487 -0.122 0.000 1.170 78 N HN 0.551 nan 8.380 nan 0.000 0.541 79 T N -1.835 112.625 114.554 -0.157 0.000 2.995 79 T HA 0.401 4.751 4.350 0.000 0.000 0.269 79 T C 1.084 175.714 174.700 -0.115 0.000 1.091 79 T CA 1.691 63.695 62.100 -0.159 0.000 1.128 79 T CB -0.117 68.683 68.868 -0.114 0.000 0.891 79 T HN 1.181 nan 8.240 nan 0.000 0.492 80 G N 0.126 108.867 108.800 -0.098 0.000 2.352 80 G HA2 0.403 4.363 3.960 0.000 0.000 0.283 80 G HA3 0.403 4.363 3.960 0.000 0.000 0.283 80 G C -2.330 172.530 174.900 -0.067 0.000 1.308 80 G CA -1.039 44.015 45.100 -0.076 0.000 0.892 80 G HN 0.387 nan 8.290 nan 0.000 0.504 81 L N -0.220 120.978 121.223 -0.041 0.000 2.410 81 L HA 0.633 4.973 4.340 0.000 0.000 0.270 81 L C -1.319 175.648 176.870 0.161 0.000 0.983 81 L CA -0.650 54.183 54.840 -0.011 0.000 0.822 81 L CB 2.423 44.328 42.059 -0.256 0.000 1.285 81 L HN 0.526 nan 8.230 nan 0.000 0.409 82 F N 3.915 123.913 119.950 0.079 0.000 2.361 82 F HA 0.450 4.977 4.527 0.000 0.000 0.364 82 F C 0.640 176.524 175.800 0.140 0.000 1.117 82 F CA -0.485 57.568 58.000 0.090 0.000 1.071 82 F CB 0.424 39.460 39.000 0.060 0.000 1.188 82 F HN 0.467 nan 8.300 nan 0.000 0.464 83 R N 3.547 123.880 120.500 -0.278 0.000 3.188 83 R HA -0.277 4.064 4.340 0.000 0.000 0.247 83 R C -1.264 175.092 176.300 0.093 0.000 0.918 83 R CA 0.676 56.675 56.100 -0.167 0.000 0.629 83 R CB -1.507 28.585 30.300 -0.346 0.000 1.087 83 R HN 0.707 nan 8.270 nan 0.000 0.462 84 W N 1.046 122.333 121.300 -0.021 0.000 2.438 84 W HA 0.496 5.156 4.660 0.000 0.000 0.324 84 W C -0.452 176.098 176.519 0.053 0.000 1.119 84 W CA -0.561 56.796 57.345 0.019 0.000 1.221 84 W CB 1.151 30.619 29.460 0.012 0.000 1.253 84 W HN -0.019 nan 8.180 nan 0.000 0.555 85 V N 5.969 125.577 119.914 -0.511 0.000 2.588 85 V HA 0.650 4.770 4.120 0.000 0.000 0.304 85 V C 0.372 175.747 176.094 -1.198 0.000 1.042 85 V CA -1.146 60.868 62.300 -0.476 0.000 0.877 85 V CB 0.788 32.465 31.823 -0.242 0.000 0.996 85 V HN 0.781 nan 8.190 nan 0.000 0.425 86 A N 6.276 128.521 122.820 -0.959 0.000 2.366 86 A HA 0.734 5.054 4.320 0.000 0.000 0.249 86 A C -2.266 175.048 177.584 -0.449 0.000 1.084 86 A CA -1.063 50.389 52.037 -0.975 0.000 0.794 86 A CB -0.322 18.290 19.000 -0.648 0.000 1.034 86 A HN 0.708 nan 8.150 nan 0.000 0.491 87 P HA 0.079 nan 4.420 nan 0.000 0.269 87 P C -0.182 177.070 177.300 -0.080 0.000 1.215 87 P CA -0.236 62.778 63.100 -0.144 0.000 0.780 87 P CB 0.266 31.920 31.700 -0.078 0.000 0.898 88 N N 2.543 121.210 118.700 -0.054 0.000 2.345 88 N HA -0.073 4.667 4.740 0.000 0.000 0.243 88 N C 0.654 176.160 175.510 -0.006 0.000 1.246 88 N CA 0.860 53.897 53.050 -0.022 0.000 0.863 88 N CB -0.163 38.311 38.487 -0.021 0.000 1.096 88 N HN 0.351 nan 8.380 nan 0.000 0.446 89 N N -0.510 118.198 118.700 0.014 0.000 2.972 89 N HA -0.195 4.545 4.740 0.000 0.000 0.225 89 N C -1.144 174.386 175.510 0.034 0.000 0.883 89 N CA 0.675 53.738 53.050 0.022 0.000 1.010 89 N CB -1.121 37.372 38.487 0.009 0.000 1.052 89 N HN 0.239 nan 8.380 nan 0.000 0.598 90 V N 2.575 122.510 119.914 0.034 0.000 2.455 90 V HA 0.273 4.394 4.120 0.000 0.000 0.273 90 V C 0.615 176.784 176.094 0.125 0.000 1.045 90 V CA 0.349 62.671 62.300 0.037 0.000 0.976 90 V CB 1.163 32.975 31.823 -0.018 0.000 0.993 90 V HN 0.246 nan 8.190 nan 0.000 0.475 91 Q N 4.014 123.892 119.800 0.131 0.000 2.578 91 Q HA 0.786 5.126 4.340 0.000 0.000 0.284 91 Q C -0.388 175.689 176.000 0.128 0.000 0.960 91 Q CA -0.522 55.408 55.803 0.211 0.000 0.809 91 Q CB 2.446 31.274 28.738 0.149 0.000 1.462 91 Q HN 1.068 nan 8.270 nan 0.000 0.392 92 G N -0.009 108.872 108.800 0.134 0.000 2.343 92 G HA2 0.399 4.359 3.960 0.000 0.000 0.465 92 G HA3 0.399 4.359 3.960 0.000 0.000 0.465 92 G C -1.068 173.870 174.900 0.065 0.000 1.282 92 G CA -0.436 44.706 45.100 0.070 0.000 0.996 92 G HN 1.220 nan 8.290 nan 0.000 0.521 93 A N -0.437 122.393 122.820 0.017 0.000 2.540 93 A HA 0.513 4.833 4.320 0.000 0.000 0.239 93 A C 0.729 178.289 177.584 -0.039 0.000 1.061 93 A CA 0.390 52.416 52.037 -0.018 0.000 0.758 93 A CB -0.217 18.759 19.000 -0.041 0.000 0.991 93 A HN 1.046 nan 8.150 nan 0.000 0.502 94 I N 2.437 122.962 120.570 -0.076 0.000 2.371 94 I HA 0.190 4.360 4.170 0.000 0.000 0.290 94 I C 0.234 176.237 176.117 -0.190 0.000 1.028 94 I CA 0.214 61.444 61.300 -0.116 0.000 1.345 94 I CB 1.222 39.149 38.000 -0.122 0.000 1.407 94 I HN 0.557 nan 8.210 nan 0.000 0.501 95 T N 7.525 121.989 114.554 -0.150 0.000 2.797 95 T HA 0.538 4.888 4.350 0.000 0.000 0.279 95 T C -0.185 174.439 174.700 -0.127 0.000 0.991 95 T CA -0.495 61.514 62.100 -0.151 0.000 0.979 95 T CB 1.135 69.944 68.868 -0.098 0.000 0.943 95 T HN 0.274 nan 8.240 nan 0.000 0.444 96 L N 4.554 125.702 121.223 -0.125 0.000 2.295 96 L HA 0.670 5.011 4.340 0.000 0.000 0.285 96 L C -0.581 176.309 176.870 0.033 0.000 1.035 96 L CA -0.719 54.094 54.840 -0.044 0.000 0.806 96 L CB 0.945 42.992 42.059 -0.020 0.000 1.214 96 L HN 0.531 nan 8.230 nan 0.000 0.426 97 I N 1.878 122.494 120.570 0.077 0.000 2.656 97 I HA 0.260 4.430 4.170 0.000 0.000 0.292 97 I C -0.924 175.342 176.117 0.249 0.000 1.144 97 I CA -0.778 60.606 61.300 0.140 0.000 1.038 97 I CB 1.961 40.010 38.000 0.082 0.000 1.244 97 I HN 0.313 nan 8.210 nan 0.000 0.420 98 Y N 4.190 124.612 120.300 0.202 0.000 2.425 98 Y HA 0.153 4.703 4.550 0.000 0.000 0.331 98 Y C 0.518 176.550 175.900 0.220 0.000 1.157 98 Y CA 0.175 58.413 58.100 0.230 0.000 1.372 98 Y CB 0.550 39.139 38.460 0.216 0.000 1.253 98 Y HN 0.554 nan 8.280 nan 0.000 0.536 99 N N 4.941 123.515 118.700 -0.210 0.000 2.439 99 N HA 0.137 4.877 4.740 0.000 0.000 0.243 99 N C -1.459 173.874 175.510 -0.294 0.000 1.088 99 N CA 0.129 53.069 53.050 -0.183 0.000 0.940 99 N CB 0.028 38.392 38.487 -0.206 0.000 1.180 99 N HN 0.701 nan 8.380 nan 0.000 0.505 100 D N 1.095 121.386 120.400 -0.182 0.000 2.652 100 D HA 0.357 4.997 4.640 0.000 0.000 0.285 100 D C -0.971 175.232 176.300 -0.161 0.000 1.173 100 D CA -0.490 53.317 54.000 -0.321 0.000 0.981 100 D CB 1.732 42.122 40.800 -0.684 0.000 1.440 100 D HN 0.043 nan 8.370 nan 0.000 0.485 101 V N 2.364 122.198 119.914 -0.132 0.000 2.530 101 V HA 0.290 4.410 4.120 0.000 0.000 0.282 101 V C -1.923 174.245 176.094 0.124 0.000 1.048 101 V CA -1.162 61.141 62.300 0.004 0.000 0.997 101 V CB 0.994 32.822 31.823 0.008 0.000 0.987 101 V HN 0.454 nan 8.190 nan 0.000 0.477 102 P HA 0.141 nan 4.420 nan 0.000 0.264 102 P C 0.960 178.370 177.300 0.183 0.000 1.183 102 P CA 1.459 64.697 63.100 0.229 0.000 0.763 102 P CB 0.430 32.203 31.700 0.121 0.000 0.807 103 G N 2.161 111.095 108.800 0.224 0.000 2.176 103 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 103 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 103 G C 0.633 175.627 174.900 0.155 0.000 0.979 103 G CA 0.536 45.730 45.100 0.156 0.000 0.641 103 G HN 0.742 nan 8.290 nan 0.000 0.530 104 T N -3.037 111.622 114.554 0.176 0.000 3.174 104 T HA 0.451 4.801 4.350 0.000 0.000 0.269 104 T C 1.362 176.098 174.700 0.061 0.000 1.017 104 T CA 0.453 62.607 62.100 0.090 0.000 0.899 104 T CB -0.084 68.804 68.868 0.034 0.000 1.077 104 T HN 0.254 nan 8.240 nan 0.000 0.552 105 Y N 1.435 121.778 120.300 0.072 0.000 2.519 105 Y HA 0.307 4.857 4.550 0.000 0.000 0.287 105 Y C 2.575 178.499 175.900 0.040 0.000 1.128 105 Y CA 0.503 58.645 58.100 0.071 0.000 1.282 105 Y CB -0.409 38.087 38.460 0.059 0.000 1.027 105 Y HN 0.440 nan 8.280 nan 0.000 0.551 106 G N 0.923 109.820 108.800 0.161 0.000 2.450 106 G HA2 -0.310 3.650 3.960 0.000 0.000 0.220 106 G HA3 -0.310 3.650 3.960 0.000 0.000 0.220 106 G C 1.320 176.253 174.900 0.056 0.000 1.130 106 G CA 1.261 46.417 45.100 0.093 0.000 0.760 106 G HN 0.481 nan 8.290 nan 0.000 0.557 107 N N 0.427 119.155 118.700 0.047 0.000 2.268 107 N HA 0.068 4.808 4.740 0.000 0.000 0.204 107 N C -0.216 175.294 175.510 0.001 0.000 1.124 107 N CA -0.410 52.651 53.050 0.019 0.000 0.838 107 N CB -0.271 38.227 38.487 0.018 0.000 0.994 107 N HN 0.033 nan 8.380 nan 0.000 0.489 108 N N 0.495 119.197 118.700 0.003 0.000 2.515 108 N HA 0.352 5.092 4.740 0.000 0.000 0.279 108 N C -0.293 175.168 175.510 -0.082 0.000 1.164 108 N CA -0.227 52.799 53.050 -0.040 0.000 0.982 108 N CB 1.495 39.945 38.487 -0.062 0.000 1.170 108 N HN 0.404 nan 8.380 nan 0.000 0.474 109 S N -1.353 114.272 115.700 -0.126 0.000 2.638 109 S HA 0.890 5.360 4.470 0.000 0.000 0.274 109 S C 0.082 174.582 174.600 -0.167 0.000 1.157 109 S CA -0.221 57.909 58.200 -0.117 0.000 0.826 109 S CB 1.489 64.649 63.200 -0.067 0.000 1.139 109 S HN 0.940 nan 8.310 nan 0.000 0.474 110 G N 0.433 109.155 108.800 -0.130 0.000 2.760 110 G HA2 0.357 4.317 3.960 0.000 0.000 0.246 110 G HA3 0.357 4.317 3.960 0.000 0.000 0.246 110 G C -0.304 174.457 174.900 -0.230 0.000 1.359 110 G CA 0.023 45.043 45.100 -0.133 0.000 0.861 110 G HN 2.425 nan 8.290 nan 0.000 0.541 111 S N -1.582 113.976 115.700 -0.236 0.000 2.588 111 S HA 0.794 5.264 4.470 0.000 0.000 0.269 111 S C -1.260 173.188 174.600 -0.253 0.000 1.157 111 S CA -0.922 57.126 58.200 -0.253 0.000 0.824 111 S CB 1.907 65.066 63.200 -0.069 0.000 1.126 111 S HN 1.414 nan 8.310 nan 0.000 0.464 112 F N 1.896 121.904 119.950 0.096 0.000 2.480 112 F HA 0.684 5.211 4.527 0.000 0.000 0.329 112 F C 0.852 176.697 175.800 0.075 0.000 1.091 112 F CA -0.888 57.161 58.000 0.083 0.000 0.972 112 F CB 2.062 41.125 39.000 0.106 0.000 1.150 112 F HN 0.758 nan 8.300 nan 0.000 0.467 113 S N 1.664 117.517 115.700 0.256 0.000 2.475 113 S HA 0.825 5.296 4.470 0.000 0.000 0.281 113 S C -0.827 173.845 174.600 0.120 0.000 1.198 113 S CA -0.618 57.662 58.200 0.133 0.000 1.063 113 S CB 1.163 64.405 63.200 0.071 0.000 0.972 113 S HN 0.380 nan 8.310 nan 0.000 0.486 114 V N 3.229 123.211 119.914 0.113 0.000 2.760 114 V HA 0.491 4.611 4.120 0.000 0.000 0.309 114 V C -0.678 175.483 176.094 0.111 0.000 1.077 114 V CA -0.910 61.490 62.300 0.166 0.000 0.910 114 V CB 1.956 33.977 31.823 0.330 0.000 1.008 114 V HN 0.941 nan 8.190 nan 0.000 0.424 115 N N 4.053 122.819 118.700 0.109 0.000 2.372 115 N HA 0.696 5.436 4.740 0.000 0.000 0.291 115 N C -1.247 174.372 175.510 0.181 0.000 1.024 115 N CA -0.360 52.756 53.050 0.110 0.000 0.873 115 N CB 2.737 41.252 38.487 0.046 0.000 1.206 115 N HN 0.538 nan 8.380 nan 0.000 0.486 116 I N 0.582 121.305 120.570 0.255 0.000 2.498 116 I HA 0.492 4.662 4.170 0.000 0.000 0.290 116 I C 0.422 176.634 176.117 0.158 0.000 1.032 116 I CA -0.833 60.587 61.300 0.200 0.000 1.073 116 I CB 2.275 40.403 38.000 0.212 0.000 1.251 116 I HN 0.391 nan 8.210 nan 0.000 0.426 117 G N 4.411 113.273 108.800 0.103 0.000 2.563 117 G HA2 0.555 4.515 3.960 0.000 0.000 0.302 117 G HA3 0.555 4.515 3.960 0.000 0.000 0.302 117 G C -1.253 173.685 174.900 0.064 0.000 1.301 117 G CA -0.731 44.415 45.100 0.077 0.000 0.965 117 G HN 0.450 nan 8.290 nan 0.000 0.480 118 K N 1.338 121.767 120.400 0.049 0.000 2.205 118 K HA 0.297 4.617 4.320 0.000 0.000 0.279 118 K C -0.721 175.881 176.600 0.004 0.000 1.027 118 K CA -0.595 55.710 56.287 0.029 0.000 0.932 118 K CB 1.391 33.897 32.500 0.010 0.000 1.032 118 K HN 0.442 nan 8.250 nan 0.000 0.466 119 D N 1.898 122.292 120.400 -0.009 0.000 2.432 119 D HA 0.073 4.714 4.640 0.000 0.000 0.258 119 D C 0.127 176.409 176.300 -0.031 0.000 1.146 119 D CA -0.403 53.576 54.000 -0.035 0.000 1.015 119 D CB 0.862 41.620 40.800 -0.071 0.000 1.107 119 D HN 0.324 nan 8.370 nan 0.000 0.529 120 Q N 0.045 119.825 119.800 -0.033 0.000 2.349 120 Q HA 0.242 4.582 4.340 0.000 0.000 0.287 120 Q C 0.009 175.991 176.000 -0.030 0.000 1.044 120 Q CA 0.516 56.303 55.803 -0.028 0.000 0.918 120 Q CB 0.627 29.352 28.738 -0.023 0.000 1.242 120 Q HN 0.484 nan 8.270 nan 0.000 0.405 121 S N 0.000 115.683 115.700 -0.029 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 121 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517