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 2qg3_1_A DATA FIRST_RESID 3 DATA SEQUENCE WEQFKKEKLR GYLEAKNQRK VDFDIVELLD LINSFDDFVT LSSCSGRIAV DATA SEQUENCE VDLEKPGDKA SSLFLGKWHE GVEVSEVAEA ALRSRKVAWL IQYPPIIHVA DATA SEQUENCE CRNIGAAKLL XNAANTAGFR RSGVISLSNY VVEIASLERI ELPVAEKGLX DATA SEQUENCE LVDDAYLSYV VRWANEKLLK GKEKLGRLQE ALESLQRENA YCSD 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 3 W HA 0.000 nan 4.660 nan 0.000 0.303 3 W C 0.000 176.625 176.519 0.176 0.000 1.175 3 W CA 0.000 57.423 57.345 0.130 0.000 1.226 3 W CB 0.000 29.512 29.460 0.086 0.000 1.126 4 E N 1.531 121.759 120.200 0.047 0.000 2.106 4 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 4 E C 2.273 178.800 176.600 -0.120 0.000 0.984 4 E CA 2.341 58.683 56.400 -0.096 0.000 0.806 4 E CB -0.777 28.949 29.700 0.043 0.000 0.750 4 E HN 0.601 nan 8.360 nan 0.000 0.458 5 Q N 0.640 120.424 119.800 -0.027 0.000 2.119 5 Q HA -0.099 4.240 4.340 -0.001 0.000 0.201 5 Q C 1.941 177.913 176.000 -0.046 0.000 0.972 5 Q CA 1.406 57.195 55.803 -0.022 0.000 0.847 5 Q CB -1.136 27.619 28.738 0.027 0.000 0.903 5 Q HN 0.360 nan 8.270 nan 0.000 0.433 6 F N 1.252 121.099 119.950 -0.173 0.000 2.102 6 F HA -0.104 4.422 4.527 -0.001 0.000 0.298 6 F C 2.372 177.973 175.800 -0.332 0.000 1.105 6 F CA 2.338 60.217 58.000 -0.203 0.000 1.239 6 F CB -0.036 38.875 39.000 -0.148 0.000 0.991 6 F HN 0.284 nan 8.300 nan 0.000 0.474 7 K N 0.734 120.805 120.400 -0.547 0.000 2.097 7 K HA -0.173 4.146 4.320 -0.001 0.000 0.206 7 K C 2.363 178.734 176.600 -0.381 0.000 1.049 7 K CA 1.933 57.837 56.287 -0.638 0.000 0.933 7 K CB -0.301 31.706 32.500 -0.823 0.000 0.717 7 K HN 0.256 nan 8.250 nan 0.000 0.442 8 K N 0.517 120.752 120.400 -0.274 0.000 2.057 8 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 8 K C 2.263 178.758 176.600 -0.175 0.000 1.049 8 K CA 2.107 58.292 56.287 -0.170 0.000 0.931 8 K CB -1.652 30.780 32.500 -0.112 0.000 0.714 8 K HN 0.611 nan 8.250 nan 0.000 0.440 9 E N 1.882 121.947 120.200 -0.224 0.000 2.051 9 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 9 E C 2.265 178.719 176.600 -0.243 0.000 0.991 9 E CA 1.603 57.875 56.400 -0.212 0.000 0.799 9 E CB -0.436 29.130 29.700 -0.224 0.000 0.748 9 E HN 0.524 nan 8.360 nan 0.000 0.449 10 K N -0.434 119.735 120.400 -0.384 0.000 2.097 10 K HA 0.041 4.360 4.320 -0.001 0.000 0.205 10 K C 2.170 178.681 176.600 -0.149 0.000 1.050 10 K CA 0.944 57.036 56.287 -0.325 0.000 0.938 10 K CB -0.572 31.629 32.500 -0.499 0.000 0.718 10 K HN 0.346 nan 8.250 nan 0.000 0.442 11 L N 1.248 122.390 121.223 -0.135 0.000 2.093 11 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 11 L C 2.645 179.532 176.870 0.027 0.000 1.085 11 L CA 1.418 56.252 54.840 -0.010 0.000 0.755 11 L CB -0.482 41.561 42.059 -0.028 0.000 0.904 11 L HN -0.037 nan 8.230 nan 0.000 0.435 12 R N -0.508 119.970 120.500 -0.037 0.000 2.091 12 R HA -0.086 4.253 4.340 -0.001 0.000 0.238 12 R C 2.228 178.511 176.300 -0.028 0.000 1.136 12 R CA 1.277 57.355 56.100 -0.036 0.000 0.959 12 R CB -1.658 28.608 30.300 -0.057 0.000 0.856 12 R HN 0.691 nan 8.270 nan 0.000 0.437 13 G N -1.215 107.567 108.800 -0.030 0.000 2.418 13 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.217 13 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.217 13 G C 1.365 176.282 174.900 0.028 0.000 1.158 13 G CA 0.963 46.052 45.100 -0.018 0.000 0.771 13 G HN 0.627 nan 8.290 nan 0.000 0.545 14 Y N 1.523 121.788 120.300 -0.059 0.000 2.200 14 Y HA 0.049 4.598 4.550 -0.001 0.000 0.290 14 Y C 2.959 178.845 175.900 -0.025 0.000 1.137 14 Y CA 1.761 59.840 58.100 -0.036 0.000 1.163 14 Y CB -0.510 37.934 38.460 -0.025 0.000 0.988 14 Y HN 0.180 nan 8.280 nan 0.000 0.518 15 L N 0.266 121.415 121.223 -0.123 0.000 2.141 15 L HA -0.000 4.339 4.340 -0.001 0.000 0.209 15 L C 2.285 179.053 176.870 -0.170 0.000 1.094 15 L CA 2.670 57.390 54.840 -0.199 0.000 0.763 15 L CB -2.319 39.697 42.059 -0.071 0.000 0.908 15 L HN 0.496 nan 8.230 nan 0.000 0.437 16 E N -0.147 119.986 120.200 -0.111 0.000 2.072 16 E HA 0.010 4.359 4.350 -0.001 0.000 0.191 16 E C 2.518 179.056 176.600 -0.103 0.000 0.985 16 E CA 2.088 58.435 56.400 -0.089 0.000 0.801 16 E CB -0.954 28.709 29.700 -0.062 0.000 0.750 16 E HN 1.152 nan 8.360 nan 0.000 0.452 17 A N 0.666 123.413 122.820 -0.123 0.000 1.930 17 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 17 A C 2.303 179.795 177.584 -0.153 0.000 1.175 17 A CA 1.804 53.770 52.037 -0.118 0.000 0.627 17 A CB -0.208 18.743 19.000 -0.082 0.000 0.815 17 A HN 0.415 nan 8.150 nan 0.000 0.443 18 K N -0.247 119.993 120.400 -0.268 0.000 2.057 18 K HA -0.135 4.185 4.320 -0.001 0.000 0.207 18 K C 1.720 178.254 176.600 -0.110 0.000 1.049 18 K CA 1.433 57.584 56.287 -0.226 0.000 0.931 18 K CB -0.191 32.085 32.500 -0.374 0.000 0.714 18 K HN 0.408 nan 8.250 nan 0.000 0.440 19 N N 1.210 119.843 118.700 -0.111 0.000 2.120 19 N HA -0.153 4.586 4.740 -0.001 0.000 0.188 19 N C 1.270 176.754 175.510 -0.044 0.000 1.024 19 N CA 1.222 54.231 53.050 -0.067 0.000 0.852 19 N CB -0.114 38.333 38.487 -0.065 0.000 1.003 19 N HN 0.294 nan 8.380 nan 0.000 0.424 20 Q N 0.062 119.830 119.800 -0.052 0.000 2.466 20 Q HA 0.205 4.544 4.340 -0.001 0.000 0.210 20 Q C 0.408 176.389 176.000 -0.033 0.000 0.961 20 Q CA 0.463 56.241 55.803 -0.042 0.000 0.953 20 Q CB -0.042 28.665 28.738 -0.052 0.000 1.011 20 Q HN 0.386 nan 8.270 nan 0.000 0.516 21 R N -0.984 119.513 120.500 -0.005 0.000 3.627 21 R HA -0.240 4.099 4.340 -0.001 0.000 0.281 21 R C 0.679 176.930 176.300 -0.082 0.000 1.140 21 R CA 1.737 57.863 56.100 0.043 0.000 0.761 21 R CB -3.299 27.063 30.300 0.103 0.000 1.181 21 R HN 0.438 nan 8.270 nan 0.000 0.472 22 K N -0.382 119.966 120.400 -0.086 0.000 2.811 22 K HA 0.653 4.972 4.320 -0.001 0.000 0.217 22 K C 0.093 176.635 176.600 -0.097 0.000 1.115 22 K CA 0.732 56.951 56.287 -0.113 0.000 1.179 22 K CB 0.030 32.478 32.500 -0.088 0.000 0.994 22 K HN 0.950 nan 8.250 nan 0.000 0.464 23 V N 1.271 121.127 119.914 -0.097 0.000 2.638 23 V HA 0.246 4.365 4.120 -0.001 0.000 0.306 23 V C -1.053 174.988 176.094 -0.088 0.000 1.052 23 V CA -1.464 60.817 62.300 -0.032 0.000 0.885 23 V CB 1.864 33.717 31.823 0.050 0.000 0.999 23 V HN 0.475 nan 8.190 nan 0.000 0.424 24 D N 3.566 123.923 120.400 -0.071 0.000 2.502 24 D HA 0.015 4.655 4.640 -0.001 0.000 0.249 24 D C 0.820 177.131 176.300 0.018 0.000 1.188 24 D CA 0.321 54.248 54.000 -0.123 0.000 0.890 24 D CB 0.475 41.275 40.800 -0.001 0.000 1.140 24 D HN 0.365 nan 8.370 nan 0.000 0.505 25 F N 1.606 121.494 119.950 -0.104 0.000 2.192 25 F HA -0.179 4.348 4.527 -0.001 0.000 0.301 25 F C 2.082 177.871 175.800 -0.018 0.000 1.079 25 F CA 1.049 59.012 58.000 -0.062 0.000 1.303 25 F CB -0.548 38.402 39.000 -0.083 0.000 1.024 25 F HN 0.366 nan 8.300 nan 0.000 0.494 26 D N 0.073 120.573 120.400 0.167 0.000 2.349 26 D HA -0.074 4.566 4.640 -0.001 0.000 0.224 26 D C 1.198 177.567 176.300 0.115 0.000 1.029 26 D CA 0.671 54.747 54.000 0.127 0.000 0.879 26 D CB -0.936 39.931 40.800 0.111 0.000 0.906 26 D HN 0.511 nan 8.370 nan 0.000 0.528 27 I N -3.672 116.972 120.570 0.122 0.000 4.147 27 I HA 0.211 4.381 4.170 -0.001 0.000 0.329 27 I C 1.165 177.365 176.117 0.139 0.000 1.424 27 I CA -0.441 60.928 61.300 0.115 0.000 1.127 27 I CB 0.489 38.547 38.000 0.097 0.000 1.128 27 I HN -0.281 nan 8.210 nan 0.000 0.417 28 V N 1.689 121.704 119.914 0.168 0.000 2.317 28 V HA -0.318 3.802 4.120 -0.001 0.000 0.251 28 V C 2.615 178.812 176.094 0.172 0.000 1.065 28 V CA 2.711 65.134 62.300 0.205 0.000 1.049 28 V CB -0.722 31.201 31.823 0.167 0.000 0.651 28 V HN 0.592 nan 8.190 nan 0.000 0.450 29 E N -0.500 119.772 120.200 0.119 0.000 2.051 29 E HA -0.245 4.104 4.350 -0.001 0.000 0.192 29 E C 2.147 178.807 176.600 0.099 0.000 0.991 29 E CA 1.405 57.864 56.400 0.098 0.000 0.799 29 E CB -0.177 29.569 29.700 0.077 0.000 0.748 29 E HN 0.411 nan 8.360 nan 0.000 0.449 30 L N 0.905 122.184 121.223 0.094 0.000 1.989 30 L HA -0.200 4.140 4.340 -0.001 0.000 0.211 30 L C 2.073 178.981 176.870 0.063 0.000 1.071 30 L CA 1.700 56.589 54.840 0.081 0.000 0.749 30 L CB -0.596 41.504 42.059 0.068 0.000 0.890 30 L HN 0.227 nan 8.230 nan 0.000 0.431 31 L N -0.933 120.316 121.223 0.043 0.000 2.056 31 L HA -0.199 4.141 4.340 -0.001 0.000 0.207 31 L C 2.291 179.104 176.870 -0.095 0.000 1.078 31 L CA 1.217 56.010 54.840 -0.079 0.000 0.749 31 L CB -0.859 41.120 42.059 -0.133 0.000 0.901 31 L HN 0.261 nan 8.230 nan 0.000 0.433 32 D N 0.218 120.662 120.400 0.073 0.000 2.106 32 D HA -0.217 4.423 4.640 -0.001 0.000 0.191 32 D C 2.024 178.382 176.300 0.095 0.000 0.997 32 D CA 1.237 55.310 54.000 0.123 0.000 0.834 32 D CB -0.277 40.614 40.800 0.151 0.000 0.956 32 D HN 0.118 nan 8.370 nan 0.000 0.448 33 L N 0.733 122.022 121.223 0.110 0.000 2.012 33 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 33 L C 2.135 179.179 176.870 0.291 0.000 1.073 33 L CA 1.457 56.386 54.840 0.149 0.000 0.748 33 L CB -0.582 41.574 42.059 0.163 0.000 0.891 33 L HN 0.049 nan 8.230 nan 0.000 0.431 34 I N -0.047 120.686 120.570 0.271 0.000 2.163 34 I HA -0.307 3.862 4.170 -0.001 0.000 0.243 34 I C 1.913 178.290 176.117 0.434 0.000 1.085 34 I CA 1.343 62.866 61.300 0.372 0.000 1.347 34 I CB -0.530 37.519 38.000 0.082 0.000 1.044 34 I HN 0.388 nan 8.210 nan 0.000 0.408 35 N N 0.442 119.257 118.700 0.193 0.000 2.453 35 N HA -0.116 4.623 4.740 -0.001 0.000 0.183 35 N C 1.893 177.506 175.510 0.173 0.000 1.041 35 N CA 1.423 54.566 53.050 0.155 0.000 0.900 35 N CB -0.205 38.286 38.487 0.006 0.000 0.961 35 N HN 0.384 nan 8.380 nan 0.000 0.443 36 S N -0.602 115.185 115.700 0.145 0.000 2.561 36 S HA 0.071 4.541 4.470 -0.001 0.000 0.225 36 S C 0.501 175.050 174.600 -0.085 0.000 0.977 36 S CA -0.241 57.963 58.200 0.007 0.000 0.926 36 S CB -0.387 62.762 63.200 -0.084 0.000 0.769 36 S HN 0.033 nan 8.310 nan 0.000 0.533 37 F N 2.199 122.208 119.950 0.099 0.000 2.399 37 F HA 0.344 4.871 4.527 -0.001 0.000 0.342 37 F C 1.569 177.379 175.800 0.017 0.000 1.106 37 F CA -0.685 57.314 58.000 -0.001 0.000 1.196 37 F CB 0.630 39.552 39.000 -0.131 0.000 1.163 37 F HN 0.022 nan 8.300 nan 0.000 0.547 38 D N 0.800 121.281 120.400 0.135 0.000 2.144 38 D HA -0.160 4.479 4.640 -0.001 0.000 0.200 38 D C 1.171 177.630 176.300 0.265 0.000 0.978 38 D CA 1.500 55.607 54.000 0.177 0.000 0.833 38 D CB 0.033 40.894 40.800 0.102 0.000 0.961 38 D HN 0.451 nan 8.370 nan 0.000 0.470 39 D N -1.207 119.173 120.400 -0.035 0.000 2.339 39 D HA 0.070 4.709 4.640 -0.001 0.000 0.217 39 D C -0.430 175.823 176.300 -0.079 0.000 1.050 39 D CA 0.129 53.971 54.000 -0.263 0.000 0.856 39 D CB 0.096 40.609 40.800 -0.478 0.000 0.922 39 D HN 0.148 nan 8.370 nan 0.000 0.518 40 F N -0.154 120.018 119.950 0.369 0.000 2.546 40 F HA 0.547 5.073 4.527 -0.001 0.000 0.320 40 F C 0.082 176.153 175.800 0.451 0.000 1.076 40 F CA -1.770 56.450 58.000 0.365 0.000 0.928 40 F CB 1.682 40.784 39.000 0.170 0.000 1.189 40 F HN -0.426 nan 8.300 nan 0.000 0.465 41 V N 1.783 122.052 119.914 0.593 0.000 2.733 41 V HA 0.531 4.650 4.120 -0.001 0.000 0.306 41 V C -0.514 175.669 176.094 0.147 0.000 1.084 41 V CA -0.637 61.819 62.300 0.260 0.000 0.905 41 V CB 2.068 33.929 31.823 0.063 0.000 1.010 41 V HN 0.949 nan 8.190 nan 0.000 0.424 42 T N 4.798 119.350 114.554 -0.002 0.000 2.926 42 T HA 0.384 4.733 4.350 -0.001 0.000 0.307 42 T C 0.817 175.497 174.700 -0.033 0.000 1.059 42 T CA -0.092 61.970 62.100 -0.064 0.000 1.122 42 T CB 1.062 69.790 68.868 -0.234 0.000 0.972 42 T HN 0.575 nan 8.240 nan 0.000 0.545 43 L N 1.186 122.419 121.223 0.017 0.000 2.624 43 L HA 0.316 4.655 4.340 -0.001 0.000 0.222 43 L C 1.012 177.882 176.870 0.001 0.000 1.046 43 L CA -0.032 54.818 54.840 0.017 0.000 0.872 43 L CB 0.212 42.308 42.059 0.063 0.000 1.190 43 L HN 1.007 nan 8.230 nan 0.000 0.487 44 S N -0.746 114.966 115.700 0.020 0.000 2.597 44 S HA 0.593 5.063 4.470 -0.001 0.000 0.274 44 S C -0.836 173.800 174.600 0.061 0.000 1.132 44 S CA -0.197 58.008 58.200 0.007 0.000 0.835 44 S CB 1.783 64.924 63.200 -0.097 0.000 1.092 44 S HN 0.163 nan 8.310 nan 0.000 0.457 45 S N -0.434 115.297 115.700 0.051 0.000 2.578 45 S HA 0.788 5.258 4.470 -0.001 0.000 0.272 45 S C -1.072 173.553 174.600 0.041 0.000 1.145 45 S CA -0.455 57.779 58.200 0.057 0.000 0.835 45 S CB 0.956 64.182 63.200 0.043 0.000 1.104 45 S HN 2.350 nan 8.310 nan 0.000 0.458 46 C N 2.191 121.516 119.300 0.042 0.000 2.701 46 C HA 0.784 5.243 4.460 -0.001 0.000 0.336 46 C C 1.164 176.190 174.990 0.060 0.000 1.123 46 C CA 0.285 59.324 59.018 0.036 0.000 1.326 46 C CB 0.900 28.644 27.740 0.008 0.000 1.833 46 C HN 1.517 nan 8.230 nan 0.000 0.473 47 S N 3.179 118.932 115.700 0.088 0.000 2.631 47 S HA 0.527 4.997 4.470 -0.001 0.000 0.217 47 S C 0.817 175.490 174.600 0.122 0.000 0.958 47 S CA 0.602 58.868 58.200 0.110 0.000 0.920 47 S CB -0.501 62.774 63.200 0.125 0.000 0.776 47 S HN 2.633 nan 8.310 nan 0.000 0.517 48 G N 1.486 110.348 108.800 0.103 0.000 2.697 48 G HA2 0.120 4.079 3.960 -0.001 0.000 0.686 48 G HA3 0.120 4.079 3.960 -0.001 0.000 0.686 48 G C -0.834 174.113 174.900 0.078 0.000 1.179 48 G CA -0.629 44.538 45.100 0.111 0.000 0.765 48 G HN 0.883 nan 8.290 nan 0.000 0.649 49 R N 0.246 120.810 120.500 0.108 0.000 2.733 49 R HA 0.801 5.140 4.340 -0.001 0.000 0.272 49 R C -1.332 175.098 176.300 0.217 0.000 1.029 49 R CA -1.227 54.914 56.100 0.069 0.000 0.888 49 R CB 1.194 31.393 30.300 -0.169 0.000 1.251 49 R HN 0.695 nan 8.270 nan 0.000 0.464 50 I N 0.697 121.406 120.570 0.231 0.000 2.509 50 I HA 0.696 4.865 4.170 -0.001 0.000 0.293 50 I C -0.525 175.847 176.117 0.426 0.000 1.020 50 I CA -0.949 60.536 61.300 0.310 0.000 1.088 50 I CB 2.085 40.250 38.000 0.275 0.000 1.267 50 I HN 0.891 nan 8.210 nan 0.000 0.430 51 A N 5.269 128.340 122.820 0.419 0.000 2.515 51 A HA 0.868 5.187 4.320 -0.001 0.000 0.296 51 A C -1.370 176.423 177.584 0.348 0.000 1.094 51 A CA -0.551 51.710 52.037 0.374 0.000 0.718 51 A CB 1.982 21.304 19.000 0.537 0.000 1.307 51 A HN 0.371 nan 8.150 nan 0.000 0.408 52 V N 1.194 121.272 119.914 0.273 0.000 2.448 52 V HA 0.578 4.698 4.120 -0.001 0.000 0.295 52 V C -0.643 175.503 176.094 0.086 0.000 1.025 52 V CA -0.453 61.976 62.300 0.215 0.000 0.859 52 V CB 1.372 33.352 31.823 0.261 0.000 0.988 52 V HN 0.690 nan 8.190 nan 0.000 0.431 53 V N 2.880 122.818 119.914 0.040 0.000 2.588 53 V HA 0.448 4.567 4.120 -0.001 0.000 0.304 53 V C -0.620 175.493 176.094 0.031 0.000 1.042 53 V CA -0.711 61.514 62.300 -0.124 0.000 0.877 53 V CB 2.151 33.779 31.823 -0.325 0.000 0.996 53 V HN 0.807 nan 8.190 nan 0.000 0.425 54 D N 4.072 124.469 120.400 -0.005 0.000 2.316 54 D HA 0.552 5.192 4.640 -0.001 0.000 0.245 54 D C -0.792 175.531 176.300 0.038 0.000 1.171 54 D CA 0.315 54.348 54.000 0.056 0.000 0.856 54 D CB 0.753 41.570 40.800 0.027 0.000 1.090 54 D HN 0.406 nan 8.370 nan 0.000 0.476 55 L N 3.118 124.417 121.223 0.127 0.000 2.408 55 L HA 0.289 4.629 4.340 -0.001 0.000 0.268 55 L C 1.392 178.329 176.870 0.113 0.000 0.986 55 L CA -0.718 54.156 54.840 0.056 0.000 0.820 55 L CB 2.503 44.514 42.059 -0.080 0.000 1.303 55 L HN 0.386 nan 8.230 nan 0.000 0.411 56 E N 1.446 121.674 120.200 0.048 0.000 2.015 56 E HA -0.073 4.276 4.350 -0.001 0.000 0.191 56 E C -0.035 176.619 176.600 0.091 0.000 0.991 56 E CA 1.142 57.578 56.400 0.060 0.000 0.802 56 E CB 0.502 30.218 29.700 0.026 0.000 0.759 56 E HN 0.326 nan 8.360 nan 0.000 0.447 57 K N 0.545 120.969 120.400 0.041 0.000 2.340 57 K HA 0.405 4.724 4.320 -0.001 0.000 0.244 57 K C -2.746 173.799 176.600 -0.092 0.000 0.973 57 K CA -1.812 54.501 56.287 0.043 0.000 0.828 57 K CB 1.454 33.960 32.500 0.009 0.000 1.226 57 K HN 0.176 nan 8.250 nan 0.000 0.437 58 P HA 0.088 nan 4.420 nan 0.000 0.265 58 P C 0.784 177.871 177.300 -0.355 0.000 1.193 58 P CA 1.006 63.775 63.100 -0.551 0.000 0.765 58 P CB 0.246 31.713 31.700 -0.389 0.000 0.823 59 G N 2.308 110.861 108.800 -0.412 0.000 2.189 59 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.267 59 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.267 59 G C 0.270 175.070 174.900 -0.167 0.000 0.975 59 G CA 0.296 45.252 45.100 -0.239 0.000 0.644 59 G HN 0.625 nan 8.290 nan 0.000 0.537 60 D N 0.478 120.774 120.400 -0.174 0.000 2.551 60 D HA 0.385 5.024 4.640 -0.001 0.000 0.223 60 D C 1.540 177.775 176.300 -0.108 0.000 1.144 60 D CA 0.460 54.395 54.000 -0.109 0.000 1.025 60 D CB 0.425 41.177 40.800 -0.080 0.000 1.085 60 D HN 0.146 nan 8.370 nan 0.000 0.506 61 K N 2.007 122.352 120.400 -0.091 0.000 2.209 61 K HA -0.088 4.231 4.320 -0.001 0.000 0.204 61 K C 1.879 178.449 176.600 -0.050 0.000 1.048 61 K CA 1.199 57.443 56.287 -0.073 0.000 0.940 61 K CB -0.381 32.092 32.500 -0.045 0.000 0.729 61 K HN 0.508 nan 8.250 nan 0.000 0.451 62 A N 0.544 123.340 122.820 -0.040 0.000 2.015 62 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 62 A C 2.195 179.764 177.584 -0.025 0.000 1.163 62 A CA 2.024 54.045 52.037 -0.026 0.000 0.646 62 A CB -0.637 18.351 19.000 -0.021 0.000 0.806 62 A HN 0.715 nan 8.150 nan 0.000 0.448 63 S N -0.010 115.669 115.700 -0.035 0.000 2.548 63 S HA 0.092 4.562 4.470 -0.001 0.000 0.215 63 S C 0.932 175.509 174.600 -0.038 0.000 0.976 63 S CA 0.435 58.618 58.200 -0.028 0.000 0.908 63 S CB -0.769 62.418 63.200 -0.022 0.000 0.781 63 S HN 0.736 nan 8.310 nan 0.000 0.519 64 S N 1.760 117.421 115.700 -0.065 0.000 2.549 64 S HA 0.552 5.022 4.470 -0.001 0.000 0.283 64 S C -0.473 174.075 174.600 -0.087 0.000 1.320 64 S CA -0.619 57.514 58.200 -0.112 0.000 1.058 64 S CB 0.166 63.266 63.200 -0.166 0.000 0.882 64 S HN 0.449 nan 8.310 nan 0.000 0.498 65 L N 2.625 123.781 121.223 -0.111 0.000 2.438 65 L HA 0.478 4.817 4.340 -0.001 0.000 0.270 65 L C -0.990 175.818 176.870 -0.104 0.000 0.972 65 L CA -0.755 54.059 54.840 -0.044 0.000 0.831 65 L CB 1.505 43.568 42.059 0.006 0.000 1.273 65 L HN 0.638 nan 8.230 nan 0.000 0.405 66 F N 3.443 123.380 119.950 -0.022 0.000 2.506 66 F HA 0.138 4.665 4.527 -0.001 0.000 0.371 66 F C 1.212 176.984 175.800 -0.048 0.000 1.078 66 F CA 0.119 58.093 58.000 -0.043 0.000 1.195 66 F CB 0.614 39.557 39.000 -0.095 0.000 1.099 66 F HN 0.414 nan 8.300 nan 0.000 0.548 67 L N 2.610 123.886 121.223 0.088 0.000 2.354 67 L HA 0.330 4.670 4.340 -0.001 0.000 0.212 67 L C 1.126 178.005 176.870 0.015 0.000 1.091 67 L CA 0.265 55.143 54.840 0.063 0.000 0.828 67 L CB -0.169 41.936 42.059 0.076 0.000 0.973 67 L HN 0.733 nan 8.230 nan 0.000 0.461 68 G N -0.784 107.974 108.800 -0.070 0.000 2.703 68 G HA2 0.451 4.410 3.960 -0.001 0.000 0.294 68 G HA3 0.451 4.410 3.960 -0.001 0.000 0.294 68 G C -1.988 172.443 174.900 -0.781 0.000 1.451 68 G CA -0.304 44.492 45.100 -0.508 0.000 0.869 68 G HN -0.244 nan 8.290 nan 0.000 0.516 69 K N 0.781 120.401 120.400 -1.301 0.000 2.550 69 K HA 0.701 5.021 4.320 -0.001 0.000 0.252 69 K C -2.155 173.845 176.600 -1.001 0.000 0.943 69 K CA -0.885 54.894 56.287 -0.847 0.000 0.806 69 K CB 1.310 33.493 32.500 -0.529 0.000 1.289 69 K HN 0.706 nan 8.250 nan 0.000 0.435 70 W N 3.687 124.931 121.300 -0.094 0.000 2.957 70 W HA 0.347 5.007 4.660 -0.001 0.000 0.336 70 W C 0.395 176.822 176.519 -0.153 0.000 1.087 70 W CA -0.641 56.676 57.345 -0.046 0.000 1.235 70 W CB 1.697 31.167 29.460 0.017 0.000 1.399 70 W HN 0.957 nan 8.180 nan 0.000 0.480 71 H N 0.016 119.184 119.070 0.163 0.000 2.548 71 H HA 0.075 4.631 4.556 -0.001 0.000 0.265 71 H C 0.479 175.880 175.328 0.123 0.000 0.969 71 H CA 0.732 56.841 56.048 0.102 0.000 1.155 71 H CB 0.658 30.443 29.762 0.039 0.000 1.394 71 H HN 0.077 nan 8.280 nan 0.000 0.570 72 E N -0.921 119.432 120.200 0.256 0.000 2.404 72 E HA 0.510 4.860 4.350 -0.001 0.000 0.264 72 E C 0.436 177.106 176.600 0.116 0.000 0.946 72 E CA -0.644 55.855 56.400 0.165 0.000 0.806 72 E CB 1.015 30.802 29.700 0.145 0.000 1.334 72 E HN 0.424 nan 8.360 nan 0.000 0.429 73 G N -0.293 108.537 108.800 0.050 0.000 2.368 73 G HA2 0.300 4.260 3.960 -0.001 0.000 0.233 73 G HA3 0.300 4.260 3.960 -0.001 0.000 0.233 73 G C -0.321 174.528 174.900 -0.085 0.000 1.267 73 G CA 0.144 45.235 45.100 -0.015 0.000 0.873 73 G HN 0.375 nan 8.290 nan 0.000 0.539 74 V N 2.370 122.169 119.914 -0.190 0.000 2.735 74 V HA 0.431 4.550 4.120 -0.001 0.000 0.310 74 V C -0.326 175.573 176.094 -0.325 0.000 1.061 74 V CA -1.060 60.990 62.300 -0.416 0.000 0.913 74 V CB 2.000 33.353 31.823 -0.784 0.000 1.005 74 V HN 0.807 nan 8.190 nan 0.000 0.428 75 E N 3.360 123.368 120.200 -0.319 0.000 2.373 75 E HA 0.135 4.484 4.350 -0.001 0.000 0.267 75 E C 1.069 177.540 176.600 -0.215 0.000 1.032 75 E CA 0.019 56.298 56.400 -0.202 0.000 0.889 75 E CB 1.835 31.451 29.700 -0.141 0.000 0.984 75 E HN 0.554 nan 8.360 nan 0.000 0.425 76 V N 2.561 122.398 119.914 -0.129 0.000 2.380 76 V HA -0.279 3.840 4.120 -0.001 0.000 0.251 76 V C 2.378 178.423 176.094 -0.081 0.000 1.063 76 V CA 2.143 64.387 62.300 -0.092 0.000 1.055 76 V CB -0.453 31.348 31.823 -0.037 0.000 0.657 76 V HN 0.630 nan 8.190 nan 0.000 0.455 77 S N -0.821 114.836 115.700 -0.071 0.000 2.368 77 S HA -0.235 4.234 4.470 -0.001 0.000 0.225 77 S C 1.979 176.557 174.600 -0.036 0.000 1.030 77 S CA 1.840 60.017 58.200 -0.038 0.000 0.999 77 S CB -0.208 62.976 63.200 -0.026 0.000 0.844 77 S HN 0.735 nan 8.310 nan 0.000 0.459 78 E N -0.037 120.099 120.200 -0.106 0.000 2.085 78 E HA -0.115 4.234 4.350 -0.001 0.000 0.194 78 E C 2.086 178.675 176.600 -0.018 0.000 0.994 78 E CA 1.451 57.802 56.400 -0.083 0.000 0.801 78 E CB -0.146 29.334 29.700 -0.367 0.000 0.743 78 E HN 0.331 nan 8.360 nan 0.000 0.453 79 V N 1.160 120.973 119.914 -0.169 0.000 2.358 79 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 79 V C 2.276 178.427 176.094 0.095 0.000 1.047 79 V CA 1.824 64.122 62.300 -0.004 0.000 1.035 79 V CB -0.667 31.111 31.823 -0.074 0.000 0.658 79 V HN 0.331 nan 8.190 nan 0.000 0.452 80 A N -0.500 122.349 122.820 0.048 0.000 1.902 80 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 80 A C 2.265 179.895 177.584 0.076 0.000 1.181 80 A CA 1.985 54.056 52.037 0.057 0.000 0.623 80 A CB -0.549 18.471 19.000 0.035 0.000 0.818 80 A HN 0.616 nan 8.150 nan 0.000 0.443 81 E N -0.127 120.125 120.200 0.087 0.000 2.049 81 E HA -0.212 4.137 4.350 -0.001 0.000 0.198 81 E C 2.184 178.860 176.600 0.126 0.000 1.007 81 E CA 1.333 57.794 56.400 0.102 0.000 0.809 81 E CB -0.286 29.484 29.700 0.116 0.000 0.749 81 E HN 0.547 nan 8.360 nan 0.000 0.450 82 A N 1.143 124.076 122.820 0.190 0.000 1.865 82 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 82 A C 2.429 180.094 177.584 0.134 0.000 1.191 82 A CA 2.133 54.285 52.037 0.191 0.000 0.623 82 A CB -0.961 18.226 19.000 0.311 0.000 0.826 82 A HN 0.437 nan 8.150 nan 0.000 0.444 83 A N -0.431 122.466 122.820 0.129 0.000 1.940 83 A HA -0.047 4.272 4.320 -0.001 0.000 0.219 83 A C 2.073 179.693 177.584 0.061 0.000 1.176 83 A CA 1.496 53.586 52.037 0.088 0.000 0.631 83 A CB -0.617 18.427 19.000 0.074 0.000 0.814 83 A HN 0.487 nan 8.150 nan 0.000 0.446 84 L N -1.324 119.936 121.223 0.061 0.000 2.456 84 L HA -0.064 4.276 4.340 -0.001 0.000 0.224 84 L C 2.344 179.240 176.870 0.043 0.000 1.148 84 L CA 0.658 55.524 54.840 0.044 0.000 0.825 84 L CB -0.267 41.818 42.059 0.043 0.000 0.937 84 L HN 0.332 nan 8.230 nan 0.000 0.450 85 R N -0.265 120.268 120.500 0.054 0.000 2.317 85 R HA 0.063 4.402 4.340 -0.001 0.000 0.208 85 R C 0.806 177.132 176.300 0.043 0.000 0.914 85 R CA -0.100 56.029 56.100 0.048 0.000 1.060 85 R CB 0.166 30.498 30.300 0.054 0.000 1.015 85 R HN 0.294 nan 8.270 nan 0.000 0.498 86 S N -0.032 115.694 115.700 0.043 0.000 2.560 86 S HA 0.037 4.507 4.470 -0.001 0.000 0.284 86 S C 0.991 175.610 174.600 0.032 0.000 1.327 86 S CA -0.617 57.608 58.200 0.041 0.000 1.055 86 S CB 1.866 65.090 63.200 0.040 0.000 0.868 86 S HN 0.052 nan 8.310 nan 0.000 0.506 87 R N 1.728 122.247 120.500 0.032 0.000 2.308 87 R HA 0.320 4.660 4.340 -0.001 0.000 0.202 87 R C 0.783 177.101 176.300 0.029 0.000 0.898 87 R CA 0.467 56.582 56.100 0.026 0.000 1.046 87 R CB -0.520 29.794 30.300 0.024 0.000 1.026 87 R HN 0.798 nan 8.270 nan 0.000 0.512 88 K N -0.949 119.475 120.400 0.039 0.000 2.221 88 K HA 0.520 4.840 4.320 -0.001 0.000 0.294 88 K C -0.467 176.169 176.600 0.059 0.000 0.960 88 K CA -0.572 55.745 56.287 0.050 0.000 1.024 88 K CB 0.566 33.102 32.500 0.060 0.000 3.406 88 K HN -0.156 nan 8.250 nan 0.000 1.152 89 V N 2.020 121.997 119.914 0.105 0.000 2.370 89 V HA 0.382 4.502 4.120 -0.001 0.000 0.279 89 V C -0.509 175.671 176.094 0.142 0.000 1.029 89 V CA -0.891 61.460 62.300 0.085 0.000 0.870 89 V CB 0.884 32.785 31.823 0.131 0.000 0.984 89 V HN 0.660 nan 8.190 nan 0.000 0.451 90 A N 5.358 128.197 122.820 0.032 0.000 2.362 90 A HA 0.592 4.912 4.320 -0.001 0.000 0.276 90 A C -1.046 176.539 177.584 0.002 0.000 1.153 90 A CA -0.223 51.860 52.037 0.077 0.000 0.813 90 A CB 0.103 19.132 19.000 0.049 0.000 1.081 90 A HN 0.806 nan 8.150 nan 0.000 0.507 91 W N 1.971 123.272 121.300 0.001 0.000 2.529 91 W HA 0.518 5.178 4.660 0.000 0.000 0.321 91 W C -0.356 176.177 176.519 0.023 0.000 1.047 91 W CA -0.555 56.794 57.345 0.006 0.000 1.216 91 W CB 1.654 31.099 29.460 -0.025 0.000 1.357 91 W HN 0.550 nan 8.180 nan 0.000 0.489 92 L N 5.627 126.983 121.223 0.222 0.000 2.281 92 L HA 0.567 4.907 4.340 -0.001 0.000 0.285 92 L C -0.738 176.214 176.870 0.137 0.000 1.074 92 L CA -0.113 54.831 54.840 0.173 0.000 0.817 92 L CB -0.169 41.963 42.059 0.123 0.000 1.168 92 L HN 0.318 nan 8.230 nan 0.000 0.434 93 I N 4.941 125.564 120.570 0.087 0.000 2.499 93 I HA 0.346 4.516 4.170 -0.001 0.000 0.288 93 I C -0.712 175.330 176.117 -0.125 0.000 1.048 93 I CA -0.660 60.585 61.300 -0.092 0.000 1.062 93 I CB 1.862 39.745 38.000 -0.195 0.000 1.238 93 I HN 0.519 nan 8.210 nan 0.000 0.426 94 Q N 6.008 125.665 119.800 -0.239 0.000 2.325 94 Q HA 0.371 4.710 4.340 -0.001 0.000 0.262 94 Q C -1.890 173.975 176.000 -0.225 0.000 0.968 94 Q CA -0.621 55.086 55.803 -0.161 0.000 0.877 94 Q CB 1.489 30.093 28.738 -0.224 0.000 1.253 94 Q HN 0.476 nan 8.270 nan 0.000 0.448 95 Y N 5.464 125.763 120.300 -0.001 0.000 2.335 95 Y HA 0.376 4.925 4.550 -0.001 0.000 0.339 95 Y C -1.774 174.135 175.900 0.015 0.000 0.987 95 Y CA -2.085 56.022 58.100 0.011 0.000 1.140 95 Y CB 0.922 39.397 38.460 0.025 0.000 1.173 95 Y HN 0.469 nan 8.280 nan 0.000 0.486 96 P HA 0.196 nan 4.420 nan 0.000 0.276 96 P C -2.704 174.686 177.300 0.150 0.000 1.261 96 P CA -1.961 61.219 63.100 0.132 0.000 0.800 96 P CB 0.521 32.289 31.700 0.115 0.000 1.066 97 P HA 0.251 nan 4.420 nan 0.000 0.268 97 P C -0.370 176.965 177.300 0.058 0.000 1.205 97 P CA 0.543 63.721 63.100 0.130 0.000 0.771 97 P CB 0.238 32.064 31.700 0.210 0.000 0.858 98 I N 3.089 123.667 120.570 0.013 0.000 2.571 98 I HA 0.444 4.613 4.170 -0.001 0.000 0.289 98 I C -1.431 174.664 176.117 -0.038 0.000 1.115 98 I CA -0.771 60.505 61.300 -0.039 0.000 1.045 98 I CB 1.016 39.042 38.000 0.044 0.000 1.238 98 I HN 0.159 nan 8.210 nan 0.000 0.424 99 I N 6.612 127.089 120.570 -0.155 0.000 2.465 99 I HA 0.438 4.607 4.170 -0.001 0.000 0.291 99 I C -0.756 175.264 176.117 -0.161 0.000 1.014 99 I CA -0.668 60.569 61.300 -0.104 0.000 1.093 99 I CB 1.823 39.712 38.000 -0.184 0.000 1.267 99 I HN 0.447 nan 8.210 nan 0.000 0.431 100 H N 5.143 124.163 119.070 -0.085 0.000 2.481 100 H HA 0.585 5.140 4.556 -0.001 0.000 0.333 100 H C -1.082 174.215 175.328 -0.051 0.000 1.066 100 H CA -0.740 55.274 56.048 -0.057 0.000 1.209 100 H CB 2.673 32.425 29.762 -0.017 0.000 1.445 100 H HN 0.216 nan 8.280 nan 0.000 0.488 101 V N 2.209 122.143 119.914 0.033 0.000 2.577 101 V HA 0.368 4.487 4.120 -0.001 0.000 0.303 101 V C 0.088 176.261 176.094 0.133 0.000 1.042 101 V CA -0.948 61.367 62.300 0.025 0.000 0.872 101 V CB 1.532 33.254 31.823 -0.168 0.000 0.998 101 V HN 0.908 nan 8.190 nan 0.000 0.423 102 A N 3.587 126.575 122.820 0.280 0.000 2.354 102 A HA 0.670 4.990 4.320 -0.001 0.000 0.269 102 A C -0.111 177.788 177.584 0.524 0.000 1.109 102 A CA -0.154 52.141 52.037 0.429 0.000 0.800 102 A CB 0.329 19.724 19.000 0.658 0.000 1.045 102 A HN 0.921 nan 8.150 nan 0.000 0.489 103 C N 1.414 120.945 119.300 0.385 0.000 2.561 103 C HA 0.546 5.006 4.460 -0.001 0.000 0.319 103 C C 1.770 176.663 174.990 -0.161 0.000 1.198 103 C CA -0.665 58.486 59.018 0.222 0.000 1.665 103 C CB 1.555 29.413 27.740 0.196 0.000 2.258 103 C HN 1.164 nan 8.230 nan 0.000 0.493 104 R N 1.256 121.339 120.500 -0.694 0.000 2.115 104 R HA -0.049 4.291 4.340 -0.001 0.000 0.226 104 R C 0.337 176.386 176.300 -0.419 0.000 1.100 104 R CA 1.628 57.093 56.100 -1.057 0.000 0.980 104 R CB 0.085 29.510 30.300 -1.457 0.000 0.875 104 R HN 0.966 nan 8.270 nan 0.000 0.445 105 N N -2.587 115.901 118.700 -0.352 0.000 2.972 105 N HA 0.041 4.781 4.740 -0.001 0.000 0.262 105 N C 0.229 175.301 175.510 -0.731 0.000 1.478 105 N CA -0.698 52.142 53.050 -0.349 0.000 0.841 105 N CB 0.198 38.532 38.487 -0.256 0.000 1.512 105 N HN -0.118 nan 8.380 nan 0.000 0.548 106 I N -0.380 119.683 120.570 -0.846 0.000 2.286 106 I HA -0.094 4.075 4.170 -0.001 0.000 0.248 106 I C 1.830 177.684 176.117 -0.437 0.000 1.115 106 I CA 1.825 62.597 61.300 -0.880 0.000 1.392 106 I CB -0.497 37.228 38.000 -0.458 0.000 1.065 106 I HN 0.833 nan 8.210 nan 0.000 0.418 107 G N 0.104 108.728 108.800 -0.293 0.000 2.418 107 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.217 107 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.217 107 G C 1.736 176.537 174.900 -0.165 0.000 1.158 107 G CA 0.729 45.717 45.100 -0.187 0.000 0.771 107 G HN 0.551 nan 8.290 nan 0.000 0.545 108 A N 1.179 123.878 122.820 -0.202 0.000 1.898 108 A HA 0.297 4.616 4.320 -0.001 0.000 0.216 108 A C 2.829 180.430 177.584 0.029 0.000 1.181 108 A CA 2.169 54.143 52.037 -0.105 0.000 0.620 108 A CB -0.806 18.083 19.000 -0.185 0.000 0.819 108 A HN 0.771 nan 8.150 nan 0.000 0.442 109 A N -0.067 122.684 122.820 -0.116 0.000 1.883 109 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 109 A C 2.129 179.674 177.584 -0.065 0.000 1.186 109 A CA 1.934 53.922 52.037 -0.083 0.000 0.624 109 A CB -0.478 18.417 19.000 -0.175 0.000 0.822 109 A HN 0.539 nan 8.150 nan 0.000 0.444 110 K N -1.061 119.282 120.400 -0.094 0.000 2.057 110 K HA -0.108 4.212 4.320 -0.001 0.000 0.207 110 K C 1.930 178.509 176.600 -0.036 0.000 1.049 110 K CA 1.288 57.538 56.287 -0.062 0.000 0.931 110 K CB -0.366 32.092 32.500 -0.071 0.000 0.714 110 K HN 0.379 nan 8.250 nan 0.000 0.440 111 L N 1.491 122.701 121.223 -0.022 0.000 2.012 111 L HA -0.099 4.241 4.340 -0.001 0.000 0.210 111 L C 1.044 177.917 176.870 0.005 0.000 1.073 111 L CA 1.356 56.199 54.840 0.006 0.000 0.748 111 L CB -0.529 41.547 42.059 0.027 0.000 0.891 111 L HN 0.071 nan 8.230 nan 0.000 0.431 115 A N 1.728 124.547 122.820 -0.002 0.000 1.902 115 A HA 0.221 4.541 4.320 -0.001 0.000 0.217 115 A C 2.406 180.016 177.584 0.045 0.000 1.181 115 A CA 2.441 54.485 52.037 0.012 0.000 0.623 115 A CB -0.990 18.004 19.000 -0.010 0.000 0.818 115 A HN 0.545 nan 8.150 nan 0.000 0.443 116 A N 0.292 123.134 122.820 0.037 0.000 1.908 116 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 116 A C 1.958 179.653 177.584 0.185 0.000 1.181 116 A CA 1.848 53.966 52.037 0.136 0.000 0.627 116 A CB -0.656 18.358 19.000 0.023 0.000 0.818 116 A HN 0.561 nan 8.150 nan 0.000 0.445 117 N N -0.217 118.538 118.700 0.092 0.000 2.120 117 N HA -0.107 4.632 4.740 -0.001 0.000 0.188 117 N C 1.736 177.272 175.510 0.043 0.000 1.024 117 N CA 1.907 54.999 53.050 0.069 0.000 0.852 117 N CB -0.927 37.583 38.487 0.038 0.000 1.003 117 N HN 0.494 nan 8.380 nan 0.000 0.424 118 T N 1.040 115.617 114.554 0.037 0.000 2.737 118 T HA -0.105 4.244 4.350 -0.001 0.000 0.269 118 T C 1.849 176.556 174.700 0.011 0.000 1.040 118 T CA 1.411 63.524 62.100 0.022 0.000 1.142 118 T CB -0.258 68.625 68.868 0.025 0.000 0.861 118 T HN 0.364 nan 8.240 nan 0.000 0.456 119 A N 0.166 123.004 122.820 0.031 0.000 2.119 119 A HA 0.470 4.790 4.320 -0.001 0.000 0.216 119 A C 2.019 179.508 177.584 -0.158 0.000 1.152 119 A CA 1.199 53.225 52.037 -0.018 0.000 0.708 119 A CB -0.506 18.544 19.000 0.083 0.000 0.805 119 A HN 0.791 nan 8.150 nan 0.000 0.460 120 G N -2.544 106.176 108.800 -0.133 0.000 2.175 120 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.182 120 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.182 120 G C -0.114 174.638 174.900 -0.246 0.000 1.003 120 G CA -0.193 44.791 45.100 -0.194 0.000 0.666 120 G HN 0.275 nan 8.290 nan 0.000 0.506 121 F N 2.610 122.555 119.950 -0.009 0.000 2.509 121 F HA 0.614 5.141 4.527 -0.001 0.000 0.350 121 F C 1.359 177.151 175.800 -0.013 0.000 1.220 121 F CA 0.315 58.307 58.000 -0.012 0.000 1.151 121 F CB -0.038 38.947 39.000 -0.024 0.000 1.379 121 F HN 0.477 nan 8.300 nan 0.000 0.610 122 R N 1.711 122.290 120.500 0.132 0.000 2.801 122 R HA 0.453 4.792 4.340 -0.001 0.000 0.273 122 R C 1.113 177.474 176.300 0.102 0.000 1.080 122 R CA -0.133 56.020 56.100 0.089 0.000 1.197 122 R CB -0.378 29.954 30.300 0.052 0.000 1.109 122 R HN 0.801 nan 8.270 nan 0.000 0.535 123 R N -1.181 119.356 120.500 0.062 0.000 3.878 123 R HA -0.146 4.194 4.340 -0.001 0.000 0.330 123 R C 0.082 176.396 176.300 0.022 0.000 1.186 123 R CA 0.971 57.097 56.100 0.044 0.000 0.885 123 R CB -2.758 27.573 30.300 0.051 0.000 1.377 123 R HN 1.021 nan 8.270 nan 0.000 0.523 124 S N 0.044 115.757 115.700 0.021 0.000 2.537 124 S HA 0.707 5.177 4.470 -0.001 0.000 0.275 124 S C 0.471 175.053 174.600 -0.030 0.000 1.272 124 S CA 0.281 58.462 58.200 -0.031 0.000 1.050 124 S CB 2.204 65.386 63.200 -0.029 0.000 0.961 124 S HN 0.524 nan 8.310 nan 0.000 0.496 125 G N 1.214 109.982 108.800 -0.053 0.000 2.646 125 G HA2 0.496 4.455 3.960 -0.001 0.000 0.291 125 G HA3 0.496 4.455 3.960 -0.001 0.000 0.291 125 G C -1.485 173.399 174.900 -0.027 0.000 1.445 125 G CA -0.718 44.365 45.100 -0.027 0.000 0.814 125 G HN 0.864 nan 8.290 nan 0.000 0.495 126 V N 1.680 121.599 119.914 0.009 0.000 2.405 126 V HA 0.176 4.296 4.120 -0.001 0.000 0.264 126 V C 1.497 177.605 176.094 0.023 0.000 1.048 126 V CA 0.094 62.416 62.300 0.036 0.000 0.966 126 V CB 0.495 32.374 31.823 0.093 0.000 1.015 126 V HN 0.683 nan 8.190 nan 0.000 0.477 127 I N 2.051 122.635 120.570 0.022 0.000 3.783 127 I HA 0.336 4.506 4.170 -0.001 0.000 0.310 127 I C 0.822 176.958 176.117 0.033 0.000 1.274 127 I CA 0.360 61.678 61.300 0.030 0.000 1.294 127 I CB 0.559 38.589 38.000 0.050 0.000 1.051 127 I HN 0.533 nan 8.210 nan 0.000 0.435 128 S N 0.505 116.221 115.700 0.026 0.000 2.720 128 S HA 0.475 4.945 4.470 -0.001 0.000 0.278 128 S C 0.166 174.725 174.600 -0.068 0.000 1.172 128 S CA -0.743 57.452 58.200 -0.008 0.000 1.019 128 S CB 1.433 64.642 63.200 0.015 0.000 1.049 128 S HN 0.307 nan 8.310 nan 0.000 0.483 129 L N 3.741 124.887 121.223 -0.128 0.000 2.217 129 L HA 0.018 4.358 4.340 -0.001 0.000 0.211 129 L C 2.803 179.387 176.870 -0.476 0.000 1.107 129 L CA 1.262 55.918 54.840 -0.308 0.000 0.783 129 L CB -0.567 41.349 42.059 -0.238 0.000 0.919 129 L HN 0.846 nan 8.230 nan 0.000 0.442 130 S N 1.129 116.670 115.700 -0.265 0.000 2.404 130 S HA -0.311 4.159 4.470 -0.001 0.000 0.230 130 S C 1.235 175.668 174.600 -0.279 0.000 1.046 130 S CA 2.275 60.335 58.200 -0.233 0.000 1.135 130 S CB -0.333 62.791 63.200 -0.128 0.000 1.056 130 S HN 0.570 nan 8.310 nan 0.000 0.426 131 N N -0.288 118.295 118.700 -0.196 0.000 2.538 131 N HA 0.325 5.064 4.740 -0.001 0.000 0.291 131 N C -1.323 174.228 175.510 0.069 0.000 1.323 131 N CA -0.251 52.724 53.050 -0.125 0.000 0.934 131 N CB 0.177 38.503 38.487 -0.269 0.000 1.255 131 N HN 0.412 nan 8.380 nan 0.000 0.509 132 Y N -1.172 119.126 120.300 -0.003 0.000 2.958 132 Y HA -0.235 4.314 4.550 -0.001 0.000 0.212 132 Y C -0.220 175.707 175.900 0.044 0.000 1.168 132 Y CA -0.111 57.994 58.100 0.008 0.000 0.896 132 Y CB -1.815 36.636 38.460 -0.014 0.000 1.183 132 Y HN -0.013 nan 8.280 nan 0.000 0.476 133 V N 1.700 121.700 119.914 0.145 0.000 2.415 133 V HA 0.120 4.239 4.120 -0.001 0.000 0.267 133 V C 0.571 176.714 176.094 0.082 0.000 1.042 133 V CA -0.649 61.738 62.300 0.145 0.000 1.000 133 V CB 0.710 32.630 31.823 0.161 0.000 1.015 133 V HN 0.174 nan 8.190 nan 0.000 0.478 134 V N 5.252 125.184 119.914 0.030 0.000 2.432 134 V HA 0.251 4.371 4.120 -0.001 0.000 0.275 134 V C 0.363 176.354 176.094 -0.171 0.000 1.043 134 V CA -0.433 61.832 62.300 -0.058 0.000 0.925 134 V CB 1.513 33.279 31.823 -0.095 0.000 0.985 134 V HN 0.962 nan 8.190 nan 0.000 0.466 135 E N 5.077 125.136 120.200 -0.236 0.000 2.146 135 E HA 0.468 4.817 4.350 -0.001 0.000 0.282 135 E C -1.031 175.374 176.600 -0.324 0.000 0.989 135 E CA -0.526 55.613 56.400 -0.435 0.000 0.799 135 E CB 0.951 30.397 29.700 -0.424 0.000 1.088 135 E HN 0.636 nan 8.360 nan 0.000 0.397 136 I N 4.328 124.665 120.570 -0.388 0.000 2.330 136 I HA 0.595 4.764 4.170 -0.001 0.000 0.289 136 I C -0.046 175.786 176.117 -0.475 0.000 1.001 136 I CA -0.272 60.759 61.300 -0.449 0.000 1.193 136 I CB 1.353 38.994 38.000 -0.598 0.000 1.345 136 I HN 0.624 nan 8.210 nan 0.000 0.461 137 A N 4.260 126.901 122.820 -0.298 0.000 2.536 137 A HA 0.915 5.234 4.320 -0.001 0.000 0.293 137 A C -1.085 176.586 177.584 0.145 0.000 1.119 137 A CA -0.531 51.455 52.037 -0.086 0.000 0.654 137 A CB 1.689 20.648 19.000 -0.067 0.000 1.291 137 A HN 0.527 nan 8.150 nan 0.000 0.439 138 S N -2.065 113.727 115.700 0.154 0.000 2.685 138 S HA 0.787 5.256 4.470 -0.001 0.000 0.282 138 S C -0.263 174.393 174.600 0.094 0.000 1.159 138 S CA -0.045 58.251 58.200 0.159 0.000 0.833 138 S CB 0.953 64.267 63.200 0.190 0.000 1.151 138 S HN 2.124 nan 8.310 nan 0.000 0.485 139 L N 0.076 121.345 121.223 0.076 0.000 2.410 139 L HA 0.828 5.168 4.340 -0.001 0.000 0.273 139 L C 0.761 177.657 176.870 0.043 0.000 1.144 139 L CA 0.264 55.138 54.840 0.058 0.000 0.863 139 L CB -1.525 40.570 42.059 0.060 0.000 1.140 139 L HN 1.095 nan 8.230 nan 0.000 0.463 140 E N 1.948 122.165 120.200 0.028 0.000 2.830 140 E HA 0.587 4.937 4.350 -0.001 0.000 0.225 140 E C 0.546 177.112 176.600 -0.057 0.000 1.109 140 E CA 0.184 56.583 56.400 -0.001 0.000 1.392 140 E CB 0.043 29.758 29.700 0.025 0.000 1.349 140 E HN 1.806 nan 8.360 nan 0.000 0.433 141 R N 0.679 121.150 120.500 -0.048 0.000 2.928 141 R HA 0.550 4.890 4.340 -0.001 0.000 0.248 141 R C -0.550 175.728 176.300 -0.037 0.000 1.796 141 R CA -0.499 55.571 56.100 -0.050 0.000 1.477 141 R CB -1.073 nan 30.300 nan 0.000 1.484 141 R HN 0.385 nan 8.270 nan 0.000 0.623 142 I N 1.581 122.031 120.570 -0.200 0.000 2.379 142 I HA 0.304 4.473 4.170 -0.001 0.000 0.290 142 I C 0.406 176.458 176.117 -0.109 0.000 1.063 142 I CA 0.022 61.164 61.300 -0.264 0.000 1.351 142 I CB 1.531 39.172 38.000 -0.599 0.000 1.410 142 I HN 0.681 nan 8.210 nan 0.000 0.505 143 E N 8.759 128.991 120.200 0.054 0.000 2.448 143 E HA 0.519 4.868 4.350 -0.001 0.000 0.288 143 E C -1.707 175.113 176.600 0.367 0.000 0.936 143 E CA -0.599 55.894 56.400 0.155 0.000 0.809 143 E CB 1.186 30.922 29.700 0.061 0.000 1.408 143 E HN 0.607 nan 8.360 nan 0.000 0.393 144 L N 1.311 122.761 121.223 0.378 0.000 2.466 144 L HA 0.824 5.164 4.340 -0.001 0.000 0.258 144 L C -2.909 173.840 176.870 -0.200 0.000 0.973 144 L CA -2.300 52.653 54.840 0.189 0.000 0.826 144 L CB 2.411 44.577 42.059 0.179 0.000 1.372 144 L HN 0.164 nan 8.230 nan 0.000 0.409 145 P HA 0.155 nan 4.420 nan 0.000 0.280 145 P C 0.138 177.181 177.300 -0.429 0.000 1.244 145 P CA -0.242 62.209 63.100 -1.081 0.000 0.784 145 P CB 2.007 32.910 31.700 -1.329 0.000 0.913 146 V N -0.524 119.213 119.914 -0.294 0.000 3.497 146 V HA 0.702 4.822 4.120 -0.001 0.000 0.272 146 V C 0.321 176.354 176.094 -0.101 0.000 1.474 146 V CA 0.408 62.634 62.300 -0.123 0.000 1.025 146 V CB -0.059 31.756 31.823 -0.014 0.000 0.820 146 V HN 0.661 nan 8.190 nan 0.000 0.437 147 A N 0.009 122.758 122.820 -0.118 0.000 2.606 147 A HA 0.833 5.152 4.320 -0.001 0.000 0.293 147 A C -1.278 176.263 177.584 -0.073 0.000 1.082 147 A CA -0.373 51.623 52.037 -0.070 0.000 0.685 147 A CB 1.982 20.969 19.000 -0.021 0.000 1.284 147 A HN 0.364 nan 8.150 nan 0.000 0.408 148 E N 0.199 120.372 120.200 -0.045 0.000 2.260 148 E HA 0.495 4.845 4.350 -0.001 0.000 0.266 148 E C -0.813 175.782 176.600 -0.008 0.000 0.887 148 E CA -0.452 55.932 56.400 -0.027 0.000 0.777 148 E CB 1.149 30.826 29.700 -0.038 0.000 1.205 148 E HN 0.581 nan 8.360 nan 0.000 0.414 149 K N 2.459 122.863 120.400 0.006 0.000 3.156 149 K HA -0.200 4.119 4.320 -0.001 0.000 0.266 149 K C 0.746 177.351 176.600 0.009 0.000 0.966 149 K CA 1.030 57.323 56.287 0.010 0.000 0.719 149 K CB -2.295 30.209 32.500 0.007 0.000 1.333 149 K HN 1.241 nan 8.250 nan 0.000 0.468 150 G N -1.884 106.923 108.800 0.012 0.000 2.162 150 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.260 150 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.260 150 G C 0.153 175.058 174.900 0.008 0.000 0.976 150 G CA 0.634 45.742 45.100 0.014 0.000 0.655 150 G HN 0.591 nan 8.290 nan 0.000 0.533 154 V N -2.481 117.360 119.914 -0.122 0.000 3.001 154 V HA 0.732 4.851 4.120 -0.001 0.000 0.314 154 V C -0.972 175.093 176.094 -0.048 0.000 1.099 154 V CA -0.789 61.415 62.300 -0.160 0.000 0.989 154 V CB 1.937 33.617 31.823 -0.238 0.000 1.040 154 V HN 0.258 nan 8.190 nan 0.000 0.434 155 D N 0.818 121.203 120.400 -0.025 0.000 2.377 155 D HA 0.414 5.054 4.640 -0.001 0.000 0.245 155 D C 1.091 177.436 176.300 0.076 0.000 1.196 155 D CA 0.343 54.357 54.000 0.023 0.000 0.962 155 D CB 0.455 41.265 40.800 0.017 0.000 1.127 155 D HN 0.747 nan 8.370 nan 0.000 0.471 156 D N -0.446 119.989 120.400 0.058 0.000 2.144 156 D HA -0.074 4.565 4.640 -0.001 0.000 0.199 156 D C 1.998 178.351 176.300 0.087 0.000 0.984 156 D CA 2.084 56.122 54.000 0.064 0.000 0.834 156 D CB -0.649 40.175 40.800 0.040 0.000 0.955 156 D HN 0.556 nan 8.370 nan 0.000 0.465 157 A N -0.984 121.889 122.820 0.088 0.000 1.877 157 A HA 0.020 4.340 4.320 -0.001 0.000 0.216 157 A C 2.186 179.854 177.584 0.139 0.000 1.186 157 A CA 1.780 53.871 52.037 0.091 0.000 0.620 157 A CB -0.846 18.189 19.000 0.059 0.000 0.822 157 A HN 0.647 nan 8.150 nan 0.000 0.443 158 Y N -0.396 119.923 120.300 0.033 0.000 2.181 158 Y HA -0.147 4.402 4.550 -0.001 0.000 0.288 158 Y C 2.094 178.064 175.900 0.117 0.000 1.146 158 Y CA 1.739 59.874 58.100 0.058 0.000 1.164 158 Y CB -0.169 38.300 38.460 0.015 0.000 0.982 158 Y HN 0.269 nan 8.280 nan 0.000 0.515 159 L N -0.406 120.993 121.223 0.293 0.000 2.012 159 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 159 L C 2.423 179.363 176.870 0.116 0.000 1.073 159 L CA 2.223 57.180 54.840 0.194 0.000 0.748 159 L CB -1.090 41.050 42.059 0.133 0.000 0.891 159 L HN 0.152 nan 8.230 nan 0.000 0.431 160 S N -1.562 114.201 115.700 0.104 0.000 2.370 160 S HA -0.261 4.209 4.470 -0.001 0.000 0.226 160 S C 1.858 176.512 174.600 0.090 0.000 1.033 160 S CA 1.641 59.886 58.200 0.075 0.000 1.011 160 S CB -0.673 62.570 63.200 0.071 0.000 0.852 160 S HN 0.624 nan 8.310 nan 0.000 0.457 161 Y N 2.450 122.727 120.300 -0.039 0.000 2.145 161 Y HA -0.194 4.355 4.550 -0.000 0.000 0.286 161 Y C 2.371 178.263 175.900 -0.014 0.000 1.145 161 Y CA 1.607 59.667 58.100 -0.067 0.000 1.148 161 Y CB -0.414 37.945 38.460 -0.168 0.000 0.981 161 Y HN 0.167 nan 8.280 nan 0.000 0.507 162 V N -3.270 116.688 119.914 0.074 0.000 2.667 162 V HA -0.117 4.002 4.120 -0.001 0.000 0.252 162 V C 1.959 178.110 176.094 0.094 0.000 1.065 162 V CA 1.439 63.830 62.300 0.152 0.000 1.083 162 V CB -1.193 30.737 31.823 0.179 0.000 0.692 162 V HN 0.222 nan 8.190 nan 0.000 0.468 163 V N 0.543 120.475 119.914 0.030 0.000 2.323 163 V HA -0.179 3.940 4.120 -0.001 0.000 0.244 163 V C 3.049 179.112 176.094 -0.051 0.000 1.041 163 V CA 2.309 64.593 62.300 -0.027 0.000 1.025 163 V CB -0.802 30.997 31.823 -0.039 0.000 0.656 163 V HN 0.633 nan 8.190 nan 0.000 0.451 164 R N -0.825 119.650 120.500 -0.042 0.000 2.103 164 R HA -0.269 4.070 4.340 -0.001 0.000 0.242 164 R C 1.938 178.226 176.300 -0.021 0.000 1.142 164 R CA 2.307 58.377 56.100 -0.050 0.000 0.960 164 R CB -1.341 28.917 30.300 -0.070 0.000 0.858 164 R HN 0.848 nan 8.270 nan 0.000 0.439 165 W N 0.790 121.937 121.300 -0.254 0.000 2.381 165 W HA 0.134 4.794 4.660 -0.001 0.000 0.301 165 W C 2.344 178.788 176.519 -0.126 0.000 1.205 165 W CA 1.273 58.476 57.345 -0.237 0.000 1.285 165 W CB -0.911 28.354 29.460 -0.325 0.000 1.133 165 W HN 0.400 nan 8.180 nan 0.000 0.521 166 A N 0.847 123.473 122.820 -0.323 0.000 1.898 166 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 166 A C 1.966 179.421 177.584 -0.215 0.000 1.181 166 A CA 1.869 53.660 52.037 -0.410 0.000 0.620 166 A CB -1.013 17.822 19.000 -0.275 0.000 0.819 166 A HN 0.382 nan 8.150 nan 0.000 0.442 167 N N -0.102 118.522 118.700 -0.127 0.000 2.069 167 N HA -0.184 4.555 4.740 -0.001 0.000 0.191 167 N C 1.743 177.219 175.510 -0.056 0.000 1.031 167 N CA 1.570 54.575 53.050 -0.076 0.000 0.852 167 N CB -0.406 38.042 38.487 -0.063 0.000 1.018 167 N HN 0.725 nan 8.380 nan 0.000 0.423 168 E N 0.845 121.016 120.200 -0.048 0.000 2.150 168 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 168 E C 1.424 178.012 176.600 -0.019 0.000 0.985 168 E CA 0.811 57.204 56.400 -0.012 0.000 0.814 168 E CB 0.220 29.941 29.700 0.035 0.000 0.752 168 E HN 0.199 nan 8.360 nan 0.000 0.466 169 K N 0.498 120.853 120.400 -0.076 0.000 2.062 169 K HA -0.117 4.202 4.320 -0.001 0.000 0.205 169 K C 2.311 178.881 176.600 -0.050 0.000 1.051 169 K CA 0.457 56.696 56.287 -0.080 0.000 0.941 169 K CB -0.313 32.064 32.500 -0.205 0.000 0.719 169 K HN 0.164 nan 8.250 nan 0.000 0.440 170 L N 1.423 122.614 121.223 -0.053 0.000 2.046 170 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 170 L C 2.205 179.086 176.870 0.018 0.000 1.077 170 L CA 1.278 56.117 54.840 -0.001 0.000 0.747 170 L CB -0.568 41.497 42.059 0.010 0.000 0.896 170 L HN 0.022 nan 8.230 nan 0.000 0.432 171 L N -0.206 121.021 121.223 0.006 0.000 2.042 171 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 171 L C 2.501 179.373 176.870 0.005 0.000 1.076 171 L CA 1.884 56.731 54.840 0.012 0.000 0.749 171 L CB -0.647 41.415 42.059 0.005 0.000 0.893 171 L HN 0.263 nan 8.230 nan 0.000 0.432 172 K N -1.133 119.262 120.400 -0.008 0.000 2.147 172 K HA -0.090 4.230 4.320 -0.001 0.000 0.205 172 K C 1.976 178.548 176.600 -0.047 0.000 1.049 172 K CA 0.996 57.266 56.287 -0.028 0.000 0.936 172 K CB -0.539 31.944 32.500 -0.028 0.000 0.722 172 K HN 0.544 nan 8.250 nan 0.000 0.446 173 G N 1.769 110.566 108.800 -0.006 0.000 2.402 173 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 173 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 173 G C 1.408 176.350 174.900 0.070 0.000 1.162 173 G CA 0.547 45.671 45.100 0.040 0.000 0.777 173 G HN 0.093 nan 8.290 nan 0.000 0.539 174 K N 0.735 121.172 120.400 0.062 0.000 2.097 174 K HA -0.012 4.308 4.320 -0.001 0.000 0.205 174 K C 2.298 178.927 176.600 0.048 0.000 1.050 174 K CA 0.946 57.278 56.287 0.074 0.000 0.938 174 K CB -0.374 32.166 32.500 0.066 0.000 0.718 174 K HN 0.457 nan 8.250 nan 0.000 0.442 175 E N 0.979 121.185 120.200 0.009 0.000 2.058 175 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 175 E C 1.990 178.566 176.600 -0.040 0.000 0.997 175 E CA 1.407 57.799 56.400 -0.013 0.000 0.801 175 E CB 0.016 29.697 29.700 -0.032 0.000 0.746 175 E HN 0.266 nan 8.360 nan 0.000 0.450 176 K N 0.375 120.704 120.400 -0.119 0.000 2.097 176 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 176 K C 2.202 178.813 176.600 0.017 0.000 1.050 176 K CA 0.724 56.852 56.287 -0.265 0.000 0.938 176 K CB -0.059 31.920 32.500 -0.869 0.000 0.718 176 K HN 0.097 nan 8.250 nan 0.000 0.442 177 L N 0.232 121.569 121.223 0.190 0.000 2.042 177 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 177 L C 2.558 179.518 176.870 0.150 0.000 1.076 177 L CA 1.526 56.522 54.840 0.260 0.000 0.749 177 L CB -0.932 41.255 42.059 0.214 0.000 0.893 177 L HN 0.374 nan 8.230 nan 0.000 0.432 178 G N -0.565 108.293 108.800 0.096 0.000 2.418 178 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 178 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 178 G C 1.770 176.710 174.900 0.066 0.000 1.158 178 G CA 0.500 45.644 45.100 0.073 0.000 0.771 178 G HN 0.252 nan 8.290 nan 0.000 0.545 179 R N -0.818 119.713 120.500 0.052 0.000 2.115 179 R HA 0.045 4.384 4.340 -0.001 0.000 0.230 179 R C 2.429 178.773 176.300 0.072 0.000 1.111 179 R CA 0.905 57.031 56.100 0.043 0.000 0.976 179 R CB -0.294 30.009 30.300 0.005 0.000 0.870 179 R HN 0.387 nan 8.270 nan 0.000 0.445 180 L N 0.833 122.124 121.223 0.113 0.000 2.156 180 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 180 L C 2.243 179.172 176.870 0.099 0.000 1.095 180 L CA 1.683 56.599 54.840 0.126 0.000 0.770 180 L CB -0.372 41.808 42.059 0.202 0.000 0.914 180 L HN 0.135 nan 8.230 nan 0.000 0.439 181 Q N -0.558 119.302 119.800 0.101 0.000 2.046 181 Q HA -0.231 4.108 4.340 -0.001 0.000 0.200 181 Q C 2.093 178.153 176.000 0.101 0.000 0.975 181 Q CA 1.804 57.667 55.803 0.101 0.000 0.836 181 Q CB -0.089 28.705 28.738 0.093 0.000 0.896 181 Q HN 0.628 nan 8.270 nan 0.000 0.428 182 E N -0.013 120.238 120.200 0.084 0.000 2.049 182 E HA -0.267 4.082 4.350 -0.001 0.000 0.198 182 E C 1.894 178.546 176.600 0.086 0.000 1.007 182 E CA 1.293 57.739 56.400 0.077 0.000 0.809 182 E CB -0.194 29.542 29.700 0.060 0.000 0.749 182 E HN 0.496 nan 8.360 nan 0.000 0.450 183 A N 0.885 123.755 122.820 0.082 0.000 1.865 183 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 183 A C 2.203 179.855 177.584 0.112 0.000 1.191 183 A CA 1.325 53.411 52.037 0.081 0.000 0.623 183 A CB -0.784 18.256 19.000 0.066 0.000 0.826 183 A HN 0.186 nan 8.150 nan 0.000 0.444 184 L N -0.846 120.457 121.223 0.134 0.000 2.083 184 L HA -0.216 4.124 4.340 -0.001 0.000 0.209 184 L C 2.645 179.694 176.870 0.299 0.000 1.083 184 L CA 1.660 56.640 54.840 0.233 0.000 0.752 184 L CB -0.633 41.568 42.059 0.236 0.000 0.899 184 L HN 0.497 nan 8.230 nan 0.000 0.433 185 E N 0.007 120.323 120.200 0.193 0.000 2.077 185 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 185 E C 2.532 179.203 176.600 0.120 0.000 0.989 185 E CA 1.277 57.761 56.400 0.139 0.000 0.800 185 E CB -0.145 29.616 29.700 0.101 0.000 0.746 185 E HN 0.598 nan 8.360 nan 0.000 0.452 186 S N 1.491 117.259 115.700 0.113 0.000 2.368 186 S HA -0.140 4.330 4.470 -0.001 0.000 0.225 186 S C 1.994 176.658 174.600 0.107 0.000 1.030 186 S CA 0.922 59.179 58.200 0.096 0.000 0.999 186 S CB -0.475 62.773 63.200 0.080 0.000 0.844 186 S HN 0.086 nan 8.310 nan 0.000 0.459 187 L N 0.437 121.745 121.223 0.141 0.000 1.970 187 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 187 L C 2.910 179.880 176.870 0.167 0.000 1.071 187 L CA 2.202 57.140 54.840 0.164 0.000 0.751 187 L CB -0.399 41.792 42.059 0.220 0.000 0.889 187 L HN 0.648 nan 8.230 nan 0.000 0.432 188 Q N -0.246 119.676 119.800 0.203 0.000 2.181 188 Q HA -0.238 4.102 4.340 -0.001 0.000 0.205 188 Q C 1.987 177.987 176.000 -0.001 0.000 0.980 188 Q CA 1.991 57.822 55.803 0.046 0.000 0.862 188 Q CB 0.044 28.724 28.738 -0.096 0.000 0.905 188 Q HN 0.388 nan 8.270 nan 0.000 0.429 189 R N -0.703 119.817 120.500 0.034 0.000 2.356 189 R HA 0.139 4.478 4.340 -0.001 0.000 0.234 189 R C 1.128 177.456 176.300 0.045 0.000 0.929 189 R CA 0.445 56.556 56.100 0.018 0.000 1.084 189 R CB -0.506 29.816 30.300 0.037 0.000 1.105 189 R HN 0.369 nan 8.270 nan 0.000 0.515 190 E N 1.854 122.085 120.200 0.051 0.000 2.097 190 E HA -0.109 4.241 4.350 -0.001 0.000 0.196 190 E C 0.329 176.966 176.600 0.060 0.000 1.000 190 E CA 1.374 57.810 56.400 0.060 0.000 0.804 190 E CB -0.100 29.631 29.700 0.053 0.000 0.740 190 E HN 0.585 nan 8.360 nan 0.000 0.454 191 N N -0.470 118.250 118.700 0.033 0.000 2.467 191 N HA 0.199 4.939 4.740 -0.001 0.000 0.278 191 N C 0.715 176.222 175.510 -0.006 0.000 1.306 191 N CA 0.343 53.412 53.050 0.033 0.000 0.905 191 N CB 1.077 39.575 38.487 0.018 0.000 1.236 191 N HN 0.010 nan 8.380 nan 0.000 0.509 192 A N -0.182 122.615 122.820 -0.039 0.000 2.032 192 A HA -0.158 4.161 4.320 -0.001 0.000 0.221 192 A C 0.912 178.267 177.584 -0.381 0.000 1.165 192 A CA 1.368 53.261 52.037 -0.239 0.000 0.645 192 A CB -0.363 18.425 19.000 -0.353 0.000 0.807 192 A HN 0.377 nan 8.150 nan 0.000 0.453 193 Y N -3.076 117.224 120.300 -0.000 0.000 2.557 193 Y HA 0.358 4.907 4.550 -0.001 0.000 0.247 193 Y C 0.434 176.334 175.900 -0.000 0.000 1.164 193 Y CA -0.653 57.447 58.100 -0.000 0.000 1.218 193 Y CB 0.467 38.928 38.460 0.002 0.000 1.210 193 Y HN 0.229 nan 8.280 nan 0.000 0.529 194 C N 0.127 119.487 119.300 0.100 0.000 2.446 194 C HA 0.367 4.826 4.460 -0.001 0.000 0.329 194 C C 1.511 176.517 174.990 0.027 0.000 1.166 194 C CA -0.357 58.699 59.018 0.063 0.000 1.341 194 C CB 0.236 28.014 27.740 0.063 0.000 1.970 194 C HN 0.507 nan 8.230 nan 0.000 0.452 195 S N 2.691 118.402 115.700 0.019 0.000 2.382 195 S HA -0.084 4.386 4.470 -0.001 0.000 0.228 195 S C 0.550 175.154 174.600 0.006 0.000 1.027 195 S CA 1.114 59.318 58.200 0.006 0.000 0.991 195 S CB -0.163 63.041 63.200 0.006 0.000 0.823 195 S HN 0.855 nan 8.310 nan 0.000 0.469 196 D N 0.000 120.407 120.400 0.012 0.000 6.856 196 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 196 D CA 0.000 54.006 54.000 0.010 0.000 0.868 196 D CB 0.000 40.807 40.800 0.011 0.000 0.688 196 D HN 0.000 nan 8.370 nan 0.000 0.683