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 2e6g_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDTXXXX XXXXXTIAHP DATA SEQUENCE VRAYPHPSPX XAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRLQPT LAHD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.388 176.300 0.147 0.000 1.140 1 M CA 0.000 55.369 55.300 0.116 0.000 0.988 1 M CB 0.000 32.669 32.600 0.114 0.000 1.302 2 R N 1.475 122.067 120.500 0.154 0.000 2.494 2 R HA 0.874 5.214 4.340 0.000 0.000 0.305 2 R C -1.351 175.067 176.300 0.197 0.000 0.959 2 R CA -0.592 55.647 56.100 0.231 0.000 0.864 2 R CB 2.007 32.444 30.300 0.228 0.000 1.159 2 R HN 0.670 nan 8.270 nan 0.000 0.446 3 I N 3.229 123.938 120.570 0.230 0.000 2.465 3 I HA 0.288 4.458 4.170 0.000 0.000 0.291 3 I C -0.981 175.226 176.117 0.150 0.000 1.014 3 I CA -1.183 60.204 61.300 0.145 0.000 1.093 3 I CB 1.972 40.015 38.000 0.073 0.000 1.267 3 I HN 0.288 nan 8.210 nan 0.000 0.431 4 L N 7.798 129.086 121.223 0.108 0.000 2.282 4 L HA 0.580 4.920 4.340 0.000 0.000 0.288 4 L C -0.754 176.125 176.870 0.015 0.000 1.033 4 L CA -0.217 54.679 54.840 0.093 0.000 0.807 4 L CB 1.414 43.553 42.059 0.133 0.000 1.209 4 L HN 0.337 nan 8.230 nan 0.000 0.423 5 V N 4.869 124.747 119.914 -0.061 0.000 2.459 5 V HA 0.708 4.828 4.120 0.000 0.000 0.295 5 V C 0.150 176.163 176.094 -0.135 0.000 1.029 5 V CA -0.309 61.907 62.300 -0.141 0.000 0.874 5 V CB 1.568 33.217 31.823 -0.290 0.000 0.985 5 V HN 0.917 nan 8.190 nan 0.000 0.438 6 T N 3.659 118.148 114.554 -0.107 0.000 2.778 6 T HA 0.692 5.042 4.350 0.000 0.000 0.293 6 T C -1.250 173.388 174.700 -0.104 0.000 1.144 6 T CA -0.455 61.590 62.100 -0.092 0.000 1.010 6 T CB 1.906 70.767 68.868 -0.013 0.000 1.325 6 T HN 0.966 nan 8.240 nan 0.000 0.515 7 N N 0.167 118.818 118.700 -0.082 0.000 3.441 7 N HA 0.272 5.012 4.740 0.000 0.000 0.313 7 N C -1.433 174.061 175.510 -0.027 0.000 1.526 7 N CA -0.332 52.683 53.050 -0.057 0.000 0.871 7 N CB 0.517 38.943 38.487 -0.101 0.000 1.779 7 N HN 0.613 nan 8.380 nan 0.000 0.529 8 D N -1.923 118.472 120.400 -0.008 0.000 2.582 8 D HA 0.194 4.834 4.640 0.000 0.000 0.246 8 D C -0.804 175.507 176.300 0.018 0.000 1.334 8 D CA -0.008 53.998 54.000 0.009 0.000 0.805 8 D CB -0.061 40.753 40.800 0.023 0.000 1.087 8 D HN 0.417 nan 8.370 nan 0.000 0.499 9 D N 0.485 120.892 120.400 0.011 0.000 2.417 9 D HA 0.317 4.958 4.640 0.000 0.000 0.207 9 D C 1.088 177.410 176.300 0.037 0.000 1.075 9 D CA 0.876 54.896 54.000 0.033 0.000 0.851 9 D CB 1.547 42.375 40.800 0.046 0.000 0.976 9 D HN 0.443 nan 8.370 nan 0.000 0.505 10 G N 1.129 109.929 108.800 0.001 0.000 2.525 10 G HA2 -0.174 3.786 3.960 0.000 0.000 0.685 10 G HA3 -0.174 3.786 3.960 0.000 0.000 0.685 10 G C 0.186 175.040 174.900 -0.077 0.000 1.285 10 G CA -0.552 44.546 45.100 -0.004 0.000 0.849 10 G HN 0.122 nan 8.290 nan 0.000 0.653 11 I N 0.141 120.601 120.570 -0.184 0.000 3.010 11 I HA 0.009 4.179 4.170 0.000 0.000 0.271 11 I C 1.473 177.462 176.117 -0.213 0.000 1.293 11 I CA 1.089 62.185 61.300 -0.340 0.000 1.452 11 I CB -0.048 37.584 38.000 -0.613 0.000 1.082 11 I HN 0.543 nan 8.210 nan 0.000 0.484 12 Y N -0.793 119.605 120.300 0.163 0.000 2.467 12 Y HA 0.266 4.816 4.550 0.000 0.000 0.250 12 Y C 1.482 177.516 175.900 0.223 0.000 1.155 12 Y CA -0.309 57.941 58.100 0.251 0.000 1.249 12 Y CB -0.221 38.342 38.460 0.171 0.000 1.146 12 Y HN -0.017 nan 8.280 nan 0.000 0.524 13 S N 3.419 119.256 115.700 0.228 0.000 2.537 13 S HA 0.023 4.493 4.470 0.000 0.000 0.286 13 S C -1.135 173.575 174.600 0.184 0.000 1.299 13 S CA -1.114 57.185 58.200 0.165 0.000 1.067 13 S CB 0.757 63.994 63.200 0.061 0.000 0.864 13 S HN 0.140 nan 8.310 nan 0.000 0.494 14 P HA 0.032 nan 4.420 nan 0.000 0.223 14 P C 1.430 178.651 177.300 -0.131 0.000 1.151 14 P CA 1.022 64.235 63.100 0.188 0.000 0.787 14 P CB -0.310 31.552 31.700 0.269 0.000 0.788 15 G N 0.608 109.317 108.800 -0.152 0.000 2.443 15 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 15 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 15 G C 1.464 176.121 174.900 -0.404 0.000 1.131 15 G CA 0.352 45.176 45.100 -0.461 0.000 0.775 15 G HN 0.248 nan 8.290 nan 0.000 0.547 16 L N -0.673 120.350 121.223 -0.334 0.000 2.027 16 L HA 0.121 4.462 4.340 0.000 0.000 0.206 16 L C 2.431 178.903 176.870 -0.664 0.000 1.074 16 L CA 1.522 56.046 54.840 -0.528 0.000 0.745 16 L CB -0.561 41.083 42.059 -0.692 0.000 0.898 16 L HN 0.393 nan 8.230 nan 0.000 0.433 17 W N -0.821 120.365 121.300 -0.189 0.000 2.519 17 W HA 0.051 4.711 4.660 0.000 0.000 0.266 17 W C 2.391 178.785 176.519 -0.208 0.000 1.253 17 W CA 0.684 57.936 57.345 -0.155 0.000 1.274 17 W CB -0.337 29.092 29.460 -0.052 0.000 1.114 17 W HN 0.267 nan 8.180 nan 0.000 0.596 18 A N -0.233 122.454 122.820 -0.221 0.000 1.930 18 A HA -0.091 4.229 4.320 0.000 0.000 0.215 18 A C 1.845 179.269 177.584 -0.265 0.000 1.176 18 A CA 1.014 52.870 52.037 -0.303 0.000 0.632 18 A CB -0.734 17.767 19.000 -0.832 0.000 0.819 18 A HN 0.223 nan 8.150 nan 0.000 0.445 19 L N -0.138 120.873 121.223 -0.354 0.000 2.056 19 L HA -0.002 4.338 4.340 0.000 0.000 0.207 19 L C 2.657 179.325 176.870 -0.336 0.000 1.078 19 L CA 2.044 56.665 54.840 -0.365 0.000 0.749 19 L CB -0.757 41.055 42.059 -0.411 0.000 0.901 19 L HN 0.332 nan 8.230 nan 0.000 0.433 20 A N -0.998 121.583 122.820 -0.399 0.000 1.902 20 A HA -0.211 4.109 4.320 0.000 0.000 0.217 20 A C 2.304 179.593 177.584 -0.492 0.000 1.181 20 A CA 1.638 53.327 52.037 -0.580 0.000 0.623 20 A CB -0.690 17.815 19.000 -0.825 0.000 0.818 20 A HN 0.526 nan 8.150 nan 0.000 0.443 21 E N 0.520 120.637 120.200 -0.139 0.000 2.110 21 E HA -0.132 4.218 4.350 0.000 0.000 0.193 21 E C 2.095 178.739 176.600 0.073 0.000 0.988 21 E CA 1.312 57.808 56.400 0.160 0.000 0.804 21 E CB -0.301 29.522 29.700 0.206 0.000 0.745 21 E HN 0.465 nan 8.360 nan 0.000 0.458 22 A N 1.002 123.818 122.820 -0.007 0.000 1.929 22 A HA 0.075 4.395 4.320 0.000 0.000 0.216 22 A C 2.389 180.044 177.584 0.117 0.000 1.176 22 A CA 1.599 53.663 52.037 0.046 0.000 0.628 22 A CB -0.514 18.488 19.000 0.004 0.000 0.816 22 A HN 0.329 nan 8.150 nan 0.000 0.444 23 A N 0.470 123.290 122.820 -0.001 0.000 2.015 23 A HA -0.044 4.276 4.320 0.000 0.000 0.219 23 A C 2.372 180.039 177.584 0.139 0.000 1.163 23 A CA 1.943 54.017 52.037 0.061 0.000 0.646 23 A CB -0.848 18.089 19.000 -0.105 0.000 0.806 23 A HN 0.974 nan 8.150 nan 0.000 0.448 24 S N -0.848 114.894 115.700 0.070 0.000 2.507 24 S HA -0.133 4.337 4.470 0.000 0.000 0.235 24 S C 1.521 176.160 174.600 0.066 0.000 0.988 24 S CA 1.035 59.311 58.200 0.127 0.000 0.944 24 S CB -0.270 63.123 63.200 0.322 0.000 0.762 24 S HN 0.530 nan 8.310 nan 0.000 0.526 25 Q N -0.018 119.780 119.800 -0.003 0.000 2.435 25 Q HA 0.199 4.539 4.340 0.000 0.000 0.207 25 Q C 0.271 175.974 176.000 -0.496 0.000 0.956 25 Q CA 0.730 56.356 55.803 -0.295 0.000 0.917 25 Q CB -0.311 28.121 28.738 -0.510 0.000 0.997 25 Q HN 0.808 nan 8.270 nan 0.000 0.497 26 F N -1.326 118.639 119.950 0.024 0.000 2.746 26 F HA 0.474 5.001 4.527 0.000 0.000 0.320 26 F C 0.965 176.790 175.800 0.042 0.000 1.097 26 F CA -0.024 57.997 58.000 0.034 0.000 1.195 26 F CB 1.315 40.340 39.000 0.041 0.000 1.056 26 F HN -0.079 nan 8.300 nan 0.000 0.562 27 G N -0.138 108.769 108.800 0.177 0.000 2.313 27 G HA2 0.293 4.253 3.960 0.000 0.000 0.296 27 G HA3 0.293 4.253 3.960 0.000 0.000 0.296 27 G C -1.686 173.269 174.900 0.092 0.000 1.356 27 G CA -1.100 44.082 45.100 0.137 0.000 0.833 27 G HN -0.122 nan 8.290 nan 0.000 0.552 28 E N -0.780 119.479 120.200 0.100 0.000 2.376 28 E HA 0.428 4.778 4.350 0.000 0.000 0.266 28 E C -0.007 176.523 176.600 -0.116 0.000 1.009 28 E CA 0.169 56.578 56.400 0.015 0.000 0.902 28 E CB 1.559 31.386 29.700 0.211 0.000 0.972 28 E HN 0.392 nan 8.360 nan 0.000 0.439 29 V N 4.794 124.446 119.914 -0.437 0.000 2.495 29 V HA 0.491 4.611 4.120 0.000 0.000 0.298 29 V C -0.822 174.702 176.094 -0.950 0.000 1.031 29 V CA -0.651 61.366 62.300 -0.472 0.000 0.871 29 V CB 0.655 32.256 31.823 -0.369 0.000 0.988 29 V HN 0.501 nan 8.190 nan 0.000 0.432 30 F N 2.912 122.661 119.950 -0.335 0.000 2.563 30 F HA 0.755 5.282 4.527 0.000 0.000 0.316 30 F C -0.181 175.391 175.800 -0.379 0.000 1.076 30 F CA -1.023 56.600 58.000 -0.629 0.000 0.921 30 F CB 2.150 40.242 39.000 -1.514 0.000 1.209 30 F HN 0.144 nan 8.300 nan 0.000 0.462 31 V N 1.891 121.774 119.914 -0.051 0.000 2.604 31 V HA 0.876 4.996 4.120 0.000 0.000 0.305 31 V C -0.815 175.439 176.094 0.267 0.000 1.043 31 V CA -0.796 61.512 62.300 0.013 0.000 0.888 31 V CB 1.779 33.510 31.823 -0.154 0.000 0.995 31 V HN 0.905 nan 8.190 nan 0.000 0.429 32 A N 3.657 126.574 122.820 0.161 0.000 2.530 32 A HA 0.916 5.237 4.320 0.000 0.000 0.279 32 A C -0.471 177.139 177.584 0.043 0.000 1.109 32 A CA 0.007 52.163 52.037 0.199 0.000 0.763 32 A CB 1.257 20.401 19.000 0.241 0.000 1.257 32 A HN 1.361 nan 8.150 nan 0.000 0.424 33 A N 3.355 126.174 122.820 -0.002 0.000 2.384 33 A HA 0.986 5.307 4.320 0.000 0.000 0.312 33 A C -3.094 174.475 177.584 -0.026 0.000 1.113 33 A CA -2.039 49.959 52.037 -0.064 0.000 0.779 33 A CB 1.068 19.964 19.000 -0.174 0.000 1.307 33 A HN 0.466 nan 8.150 nan 0.000 0.436 34 P HA 0.049 nan 4.420 nan 0.000 0.269 34 P C 0.263 177.574 177.300 0.018 0.000 1.209 34 P CA -0.038 63.068 63.100 0.011 0.000 0.776 34 P CB 0.681 32.390 31.700 0.015 0.000 0.876 35 D N 1.253 121.683 120.400 0.050 0.000 2.097 35 D HA -0.088 4.552 4.640 0.000 0.000 0.195 35 D C 0.196 176.543 176.300 0.079 0.000 0.989 35 D CA 1.636 55.682 54.000 0.077 0.000 0.827 35 D CB 0.388 41.248 40.800 0.099 0.000 0.966 35 D HN 0.317 nan 8.370 nan 0.000 0.456 47 I N 1.337 121.944 120.570 0.062 0.000 2.676 47 I HA 0.907 5.077 4.170 0.000 0.000 0.309 47 I C 0.589 176.828 176.117 0.204 0.000 0.990 47 I CA -1.532 59.823 61.300 0.091 0.000 1.168 47 I CB 1.439 39.469 38.000 0.050 0.000 1.343 47 I HN 0.219 nan 8.210 nan 0.000 0.482 48 A N 4.919 127.823 122.820 0.139 0.000 2.553 48 A HA 0.197 4.517 4.320 0.000 0.000 0.258 48 A C -0.035 177.645 177.584 0.160 0.000 1.069 48 A CA 0.357 52.459 52.037 0.110 0.000 0.767 48 A CB -0.829 18.189 19.000 0.029 0.000 0.997 48 A HN 0.935 nan 8.150 nan 0.000 0.512 49 H N 1.955 121.018 119.070 -0.013 0.000 2.865 49 H HA 0.768 5.324 4.556 0.000 0.000 0.372 49 H C -2.949 172.362 175.328 -0.029 0.000 1.173 49 H CA -2.366 53.673 56.048 -0.015 0.000 1.147 49 H CB 0.519 30.277 29.762 -0.006 0.000 1.805 49 H HN 0.500 nan 8.280 nan 0.000 0.553 50 P HA 0.387 nan 4.420 nan 0.000 0.281 50 P C -0.800 176.460 177.300 -0.067 0.000 1.249 50 P CA -0.674 62.381 63.100 -0.074 0.000 0.810 50 P CB 1.832 33.517 31.700 -0.025 0.000 1.008 51 V N 3.226 123.066 119.914 -0.124 0.000 2.569 51 V HA 0.329 4.449 4.120 0.000 0.000 0.301 51 V C 0.085 176.090 176.094 -0.147 0.000 1.044 51 V CA -0.860 61.377 62.300 -0.105 0.000 0.874 51 V CB 1.922 33.661 31.823 -0.141 0.000 1.002 51 V HN 0.516 nan 8.190 nan 0.000 0.424 52 R N 3.170 123.584 120.500 -0.143 0.000 2.297 52 R HA 0.818 5.158 4.340 0.000 0.000 0.308 52 R C -0.210 175.854 176.300 -0.393 0.000 1.029 52 R CA -0.342 55.583 56.100 -0.292 0.000 0.929 52 R CB 1.597 31.757 30.300 -0.234 0.000 1.046 52 R HN 0.809 nan 8.270 nan 0.000 0.461 53 A N 3.741 126.250 122.820 -0.518 0.000 2.357 53 A HA 0.571 4.891 4.320 0.000 0.000 0.295 53 A C -1.492 175.913 177.584 -0.298 0.000 1.121 53 A CA -0.727 51.113 52.037 -0.327 0.000 0.742 53 A CB 0.740 19.587 19.000 -0.255 0.000 1.181 53 A HN 0.592 nan 8.150 nan 0.000 0.454 54 Y N 2.207 122.645 120.300 0.229 0.000 2.331 54 Y HA 0.467 5.018 4.550 0.000 0.000 0.338 54 Y C -2.326 173.737 175.900 0.273 0.000 0.992 54 Y CA -2.698 55.543 58.100 0.234 0.000 1.121 54 Y CB 1.206 39.763 38.460 0.161 0.000 1.184 54 Y HN 0.482 nan 8.280 nan 0.000 0.469 55 P HA -0.058 nan 4.420 nan 0.000 0.264 55 P C -0.615 176.772 177.300 0.146 0.000 1.183 55 P CA 0.698 63.805 63.100 0.013 0.000 0.763 55 P CB 0.313 31.999 31.700 -0.023 0.000 0.807 56 H N 4.738 123.813 119.070 0.009 0.000 2.609 56 H HA 0.328 4.884 4.556 0.000 0.000 0.344 56 H C -2.580 172.766 175.328 0.031 0.000 1.040 56 H CA -2.391 53.695 56.048 0.064 0.000 1.216 56 H CB 2.122 31.952 29.762 0.114 0.000 1.529 56 H HN 0.257 nan 8.280 nan 0.000 0.519 57 P HA 0.033 nan 4.420 nan 0.000 0.282 57 P C -0.393 176.749 177.300 -0.262 0.000 1.274 57 P CA -0.448 62.517 63.100 -0.225 0.000 0.770 57 P CB 0.817 32.394 31.700 -0.206 0.000 0.867 58 S N 5.257 120.815 115.700 -0.237 0.000 2.481 58 S HA 0.224 4.694 4.470 0.000 0.000 0.282 58 S C -1.163 173.141 174.600 -0.493 0.000 1.243 58 S CA -0.845 57.092 58.200 -0.439 0.000 1.078 58 S CB -0.851 62.168 63.200 -0.303 0.000 0.916 58 S HN 0.402 nan 8.310 nan 0.000 0.495 63 P HA 0.053 nan 4.420 nan 0.000 0.255 63 P C -0.086 176.723 177.300 -0.819 0.000 1.173 63 P CA 0.483 63.314 63.100 -0.447 0.000 0.780 63 P CB -0.044 31.433 31.700 -0.373 0.000 0.758 64 H N 4.270 123.015 119.070 -0.543 0.000 3.223 64 H HA -0.112 4.444 4.556 0.000 0.000 0.287 64 H C -0.838 174.160 175.328 -0.550 0.000 0.910 64 H CA 0.841 56.618 56.048 -0.452 0.000 1.406 64 H CB -0.032 29.590 29.762 -0.233 0.000 1.377 64 H HN 0.175 nan 8.280 nan 0.000 0.556 65 F N 6.721 126.425 119.950 -0.409 0.000 2.467 65 F HA 0.321 4.848 4.527 0.000 0.000 0.336 65 F C -1.856 173.747 175.800 -0.328 0.000 1.123 65 F CA -2.841 55.001 58.000 -0.264 0.000 0.964 65 F CB 1.480 40.459 39.000 -0.035 0.000 1.136 65 F HN 0.439 nan 8.300 nan 0.000 0.447 66 P HA 0.331 nan 4.420 nan 0.000 0.267 66 P C -0.962 176.486 177.300 0.247 0.000 1.205 66 P CA 0.114 63.326 63.100 0.187 0.000 0.765 66 P CB 0.819 32.788 31.700 0.449 0.000 0.828 67 A N 3.337 126.293 122.820 0.226 0.000 2.515 67 A HA 0.806 5.126 4.320 0.000 0.000 0.296 67 A C -1.772 175.920 177.584 0.180 0.000 1.094 67 A CA -0.451 51.787 52.037 0.335 0.000 0.718 67 A CB 1.210 20.482 19.000 0.453 0.000 1.307 67 A HN 0.414 nan 8.150 nan 0.000 0.408 68 Y N -0.147 120.360 120.300 0.344 0.000 2.492 68 Y HA 0.579 5.129 4.550 0.000 0.000 0.346 68 Y C 0.208 176.198 175.900 0.151 0.000 0.997 68 Y CA -0.519 57.727 58.100 0.243 0.000 1.025 68 Y CB 2.049 40.609 38.460 0.166 0.000 1.263 68 Y HN 0.723 nan 8.280 nan 0.000 0.454 69 R N 2.822 123.510 120.500 0.313 0.000 2.255 69 R HA 0.667 5.007 4.340 0.000 0.000 0.326 69 R C -1.772 174.629 176.300 0.170 0.000 0.986 69 R CA -0.488 55.712 56.100 0.166 0.000 0.847 69 R CB 0.926 31.333 30.300 0.178 0.000 1.111 69 R HN 0.570 nan 8.270 nan 0.000 0.452 70 V N 5.633 125.604 119.914 0.095 0.000 2.427 70 V HA 0.391 4.511 4.120 0.000 0.000 0.286 70 V C 0.593 176.721 176.094 0.056 0.000 1.034 70 V CA -0.755 61.572 62.300 0.044 0.000 0.893 70 V CB 1.646 33.481 31.823 0.021 0.000 0.982 70 V HN 0.651 nan 8.190 nan 0.000 0.452 71 R N 3.819 124.344 120.500 0.041 0.000 2.870 71 R HA 0.577 4.918 4.340 0.000 0.000 0.254 71 R C 0.340 176.672 176.300 0.054 0.000 1.392 71 R CA 0.065 56.209 56.100 0.072 0.000 1.322 71 R CB 0.630 30.989 30.300 0.098 0.000 1.205 71 R HN 0.974 nan 8.270 nan 0.000 0.597 72 G N 0.127 108.961 108.800 0.057 0.000 2.427 72 G HA2 0.079 4.039 3.960 0.000 0.000 0.306 72 G HA3 0.079 4.039 3.960 0.000 0.000 0.306 72 G C -0.595 174.341 174.900 0.060 0.000 1.280 72 G CA -0.643 44.498 45.100 0.068 0.000 0.837 72 G HN 0.238 nan 8.290 nan 0.000 0.482 73 T N -1.093 113.503 114.554 0.069 0.000 2.816 73 T HA 0.534 4.884 4.350 0.000 0.000 0.282 73 T C -1.672 173.060 174.700 0.053 0.000 0.993 73 T CA -0.966 61.165 62.100 0.053 0.000 0.994 73 T CB 1.960 70.856 68.868 0.046 0.000 1.025 73 T HN 0.123 nan 8.240 nan 0.000 0.529 74 P HA 0.001 nan 4.420 nan 0.000 0.216 74 P C 1.694 179.024 177.300 0.050 0.000 1.153 74 P CA 1.416 64.538 63.100 0.036 0.000 0.848 74 P CB -0.323 31.393 31.700 0.026 0.000 0.787 75 A N -0.157 122.692 122.820 0.050 0.000 1.978 75 A HA -0.235 4.086 4.320 0.000 0.000 0.220 75 A C 1.965 179.617 177.584 0.113 0.000 1.170 75 A CA 2.034 54.106 52.037 0.058 0.000 0.636 75 A CB -1.403 17.618 19.000 0.035 0.000 0.810 75 A HN 0.098 nan 8.150 nan 0.000 0.448 76 D N -0.594 119.874 120.400 0.113 0.000 2.144 76 D HA -0.108 4.532 4.640 0.000 0.000 0.199 76 D C 1.985 178.324 176.300 0.065 0.000 0.984 76 D CA 1.220 55.286 54.000 0.111 0.000 0.834 76 D CB -0.517 40.354 40.800 0.118 0.000 0.955 76 D HN 0.457 nan 8.370 nan 0.000 0.465 77 C N 0.033 119.371 119.300 0.063 0.000 2.446 77 C HA -0.060 4.400 4.460 0.000 0.000 0.277 77 C C 2.921 177.961 174.990 0.084 0.000 1.275 77 C CA 0.128 59.179 59.018 0.056 0.000 1.727 77 C CB -0.762 27.010 27.740 0.053 0.000 2.010 77 C HN 0.161 nan 8.230 nan 0.000 0.486 78 V N 1.365 121.348 119.914 0.115 0.000 2.295 78 V HA -0.234 3.886 4.120 0.000 0.000 0.246 78 V C 2.704 178.916 176.094 0.196 0.000 1.049 78 V CA 2.334 64.734 62.300 0.166 0.000 1.024 78 V CB -1.257 30.677 31.823 0.186 0.000 0.648 78 V HN 0.605 nan 8.190 nan 0.000 0.447 79 A N -0.545 122.415 122.820 0.233 0.000 1.877 79 A HA -0.181 4.139 4.320 0.000 0.000 0.216 79 A C 2.128 179.696 177.584 -0.026 0.000 1.186 79 A CA 1.939 54.044 52.037 0.113 0.000 0.620 79 A CB -0.601 18.483 19.000 0.140 0.000 0.822 79 A HN 0.421 nan 8.150 nan 0.000 0.443 80 L N -0.146 121.052 121.223 -0.042 0.000 2.056 80 L HA -0.034 4.307 4.340 0.000 0.000 0.207 80 L C 2.729 179.530 176.870 -0.116 0.000 1.078 80 L CA 1.811 56.576 54.840 -0.126 0.000 0.749 80 L CB -0.955 40.994 42.059 -0.183 0.000 0.901 80 L HN 0.409 nan 8.230 nan 0.000 0.433 81 G N -0.880 107.914 108.800 -0.010 0.000 2.450 81 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 81 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 81 G C 1.565 176.531 174.900 0.111 0.000 1.130 81 G CA 0.866 46.042 45.100 0.126 0.000 0.760 81 G HN 0.363 nan 8.290 nan 0.000 0.557 82 L N -0.802 120.442 121.223 0.036 0.000 2.179 82 L HA 0.029 4.369 4.340 0.000 0.000 0.208 82 L C 2.587 179.412 176.870 -0.076 0.000 1.096 82 L CA 0.859 55.692 54.840 -0.012 0.000 0.779 82 L CB -0.563 41.462 42.059 -0.056 0.000 0.922 82 L HN 0.290 nan 8.230 nan 0.000 0.443 83 H N 1.320 120.279 119.070 -0.186 0.000 2.276 83 H HA -0.096 4.461 4.556 0.000 0.000 0.301 83 H C 2.227 177.405 175.328 -0.250 0.000 1.073 83 H CA 1.605 57.525 56.048 -0.213 0.000 1.311 83 H CB 0.095 29.721 29.762 -0.228 0.000 1.379 83 H HN 0.238 nan 8.280 nan 0.000 0.494 84 L N -0.502 120.539 121.223 -0.304 0.000 2.201 84 L HA -0.115 4.225 4.340 0.000 0.000 0.212 84 L C 1.670 178.200 176.870 -0.567 0.000 1.105 84 L CA 0.989 55.504 54.840 -0.542 0.000 0.775 84 L CB -0.284 41.216 42.059 -0.932 0.000 0.913 84 L HN 0.200 nan 8.230 nan 0.000 0.440 85 F N -0.669 119.145 119.950 -0.227 0.000 2.706 85 F HA 0.283 4.810 4.527 0.000 0.000 0.313 85 F C 1.699 177.251 175.800 -0.413 0.000 1.096 85 F CA -0.674 57.077 58.000 -0.415 0.000 1.219 85 F CB 0.117 38.785 39.000 -0.553 0.000 1.051 85 F HN -0.064 nan 8.300 nan 0.000 0.568 86 G N 3.024 111.746 108.800 -0.129 0.000 2.464 86 G HA2 0.178 4.138 3.960 0.000 0.000 0.231 86 G HA3 0.178 4.138 3.960 0.000 0.000 0.231 86 G C -2.098 172.729 174.900 -0.121 0.000 1.267 86 G CA -0.605 44.420 45.100 -0.124 0.000 0.863 86 G HN -0.032 nan 8.290 nan 0.000 0.559 87 P HA 0.439 nan 4.420 nan 0.000 0.276 87 P C -0.868 176.404 177.300 -0.046 0.000 1.244 87 P CA -0.446 62.619 63.100 -0.059 0.000 0.801 87 P CB 1.777 33.457 31.700 -0.033 0.000 1.006 88 V N 1.850 121.752 119.914 -0.019 0.000 2.709 88 V HA 0.201 4.321 4.120 0.000 0.000 0.308 88 V C 0.501 176.608 176.094 0.023 0.000 1.062 88 V CA -0.301 62.010 62.300 0.017 0.000 0.901 88 V CB 2.010 33.853 31.823 0.033 0.000 1.003 88 V HN 0.572 nan 8.190 nan 0.000 0.425 89 D N 2.485 122.910 120.400 0.041 0.000 2.423 89 D HA 0.208 4.848 4.640 0.000 0.000 0.208 89 D C -0.072 176.232 176.300 0.007 0.000 1.068 89 D CA 0.492 54.506 54.000 0.023 0.000 0.860 89 D CB 1.867 42.693 40.800 0.043 0.000 0.992 89 D HN 0.277 nan 8.370 nan 0.000 0.504 90 L N 0.786 122.029 121.223 0.034 0.000 2.472 90 L HA 0.387 4.728 4.340 0.000 0.000 0.260 90 L C -1.785 175.117 176.870 0.055 0.000 0.963 90 L CA -0.776 54.079 54.840 0.025 0.000 0.829 90 L CB 2.638 44.741 42.059 0.073 0.000 1.348 90 L HN -0.349 nan 8.230 nan 0.000 0.408 91 V N 5.564 125.510 119.914 0.053 0.000 2.444 91 V HA 0.531 4.651 4.120 0.000 0.000 0.294 91 V C -0.395 175.765 176.094 0.110 0.000 1.022 91 V CA -0.424 61.923 62.300 0.077 0.000 0.850 91 V CB 1.517 33.388 31.823 0.079 0.000 0.992 91 V HN 0.611 nan 8.190 nan 0.000 0.426 92 L N 3.549 124.830 121.223 0.097 0.000 2.329 92 L HA 0.695 5.035 4.340 0.000 0.000 0.279 92 L C 0.006 176.929 176.870 0.087 0.000 1.014 92 L CA -0.264 54.661 54.840 0.143 0.000 0.814 92 L CB 2.079 44.166 42.059 0.046 0.000 1.257 92 L HN 0.613 nan 8.230 nan 0.000 0.424 93 S N 1.315 117.115 115.700 0.167 0.000 2.605 93 S HA 0.911 5.381 4.470 0.000 0.000 0.308 93 S C -0.189 174.496 174.600 0.142 0.000 1.113 93 S CA 0.252 58.511 58.200 0.098 0.000 1.049 93 S CB 1.353 64.603 63.200 0.084 0.000 1.001 93 S HN 1.020 nan 8.310 nan 0.000 0.480 94 G N 2.182 110.999 108.800 0.028 0.000 2.278 94 G HA2 0.046 4.007 3.960 0.000 0.000 0.265 94 G HA3 0.046 4.007 3.960 0.000 0.000 0.265 94 G C -1.442 173.397 174.900 -0.102 0.000 1.329 94 G CA -0.330 44.789 45.100 0.032 0.000 1.017 94 G HN 1.006 nan 8.290 nan 0.000 0.472 95 V N 1.448 121.303 119.914 -0.097 0.000 2.455 95 V HA 0.380 4.500 4.120 0.000 0.000 0.273 95 V C 0.804 176.963 176.094 0.109 0.000 1.045 95 V CA -0.148 62.198 62.300 0.076 0.000 0.976 95 V CB 0.923 32.846 31.823 0.167 0.000 0.993 95 V HN 0.791 nan 8.190 nan 0.000 0.475 96 N N 5.004 123.777 118.700 0.121 0.000 2.483 96 N HA 0.091 4.831 4.740 0.000 0.000 0.264 96 N C -0.484 175.102 175.510 0.127 0.000 1.197 96 N CA -0.435 52.675 53.050 0.101 0.000 0.927 96 N CB 0.554 39.089 38.487 0.080 0.000 1.065 96 N HN 0.437 nan 8.380 nan 0.000 0.461 97 L N 3.501 124.797 121.223 0.121 0.000 2.462 97 L HA 0.437 4.777 4.340 0.000 0.000 0.283 97 L C 0.996 177.909 176.870 0.072 0.000 1.166 97 L CA 0.177 55.086 54.840 0.115 0.000 0.964 97 L CB -0.960 41.169 42.059 0.116 0.000 1.294 97 L HN 0.789 nan 8.230 nan 0.000 0.449 98 G N 1.206 110.041 108.800 0.058 0.000 2.351 98 G HA2 0.122 4.082 3.960 0.000 0.000 0.472 98 G HA3 0.122 4.082 3.960 0.000 0.000 0.472 98 G C -0.407 174.512 174.900 0.032 0.000 1.570 98 G CA -0.409 44.713 45.100 0.036 0.000 0.921 98 G HN 0.636 nan 8.290 nan 0.000 0.674 99 S N 0.660 116.368 115.700 0.013 0.000 2.608 99 S HA 0.655 5.125 4.470 0.000 0.000 0.261 99 S C 0.197 174.796 174.600 -0.002 0.000 1.314 99 S CA -0.343 57.858 58.200 0.001 0.000 0.992 99 S CB 1.423 64.615 63.200 -0.014 0.000 0.935 99 S HN 0.727 nan 8.310 nan 0.000 0.564 100 N N 1.249 119.939 118.700 -0.016 0.000 2.722 100 N HA 0.381 5.121 4.740 0.000 0.000 0.242 100 N C -1.514 173.967 175.510 -0.049 0.000 1.398 100 N CA -0.137 52.898 53.050 -0.025 0.000 0.755 100 N CB 0.679 39.159 38.487 -0.012 0.000 1.268 100 N HN 0.568 nan 8.380 nan 0.000 0.522 101 L N -0.696 120.488 121.223 -0.065 0.000 2.303 101 L HA 0.693 5.034 4.340 0.000 0.000 0.266 101 L C 1.575 178.390 176.870 -0.090 0.000 1.011 101 L CA -0.603 54.199 54.840 -0.063 0.000 0.818 101 L CB 1.290 43.325 42.059 -0.041 0.000 1.326 101 L HN 0.418 nan 8.230 nan 0.000 0.435 102 G N 0.562 109.343 108.800 -0.032 0.000 2.661 102 G HA2 -0.402 3.558 3.960 0.000 0.000 0.327 102 G HA3 -0.402 3.558 3.960 0.000 0.000 0.327 102 G C 0.970 175.890 174.900 0.034 0.000 1.320 102 G CA 0.915 46.028 45.100 0.021 0.000 0.997 102 G HN 1.049 nan 8.290 nan 0.000 0.543 103 H N 1.446 120.634 119.070 0.196 0.000 2.518 103 H HA 0.000 4.556 4.556 0.000 0.000 0.292 103 H C 2.096 177.575 175.328 0.251 0.000 1.068 103 H CA 1.784 57.988 56.048 0.260 0.000 1.275 103 H CB -0.315 29.545 29.762 0.163 0.000 1.375 103 H HN 0.770 nan 8.280 nan 0.000 0.563 104 E N 0.913 120.931 120.200 -0.303 0.000 2.268 104 E HA -0.026 4.325 4.350 0.000 0.000 0.195 104 E C 2.278 178.897 176.600 0.032 0.000 0.995 104 E CA 0.729 57.092 56.400 -0.061 0.000 0.836 104 E CB 0.016 29.635 29.700 -0.135 0.000 0.763 104 E HN 0.502 nan 8.360 nan 0.000 0.491 105 I N 0.143 120.707 120.570 -0.011 0.000 2.151 105 I HA -0.297 3.874 4.170 0.000 0.000 0.243 105 I C 1.885 177.953 176.117 -0.081 0.000 1.080 105 I CA 1.375 62.635 61.300 -0.066 0.000 1.339 105 I CB -0.390 37.527 38.000 -0.138 0.000 1.039 105 I HN 0.233 nan 8.210 nan 0.000 0.409 106 W N 0.732 121.884 121.300 -0.246 0.000 2.290 106 W HA -0.272 4.388 4.660 0.000 0.000 0.318 106 W C 2.590 178.895 176.519 -0.357 0.000 1.248 106 W CA 1.759 58.873 57.345 -0.385 0.000 1.263 106 W CB -0.652 28.381 29.460 -0.711 0.000 1.147 106 W HN 0.296 nan 8.180 nan 0.000 0.494 107 H N -1.846 117.388 119.070 0.273 0.000 2.586 107 H HA 0.213 4.769 4.556 0.000 0.000 0.273 107 H C 0.847 176.228 175.328 0.088 0.000 0.997 107 H CA 0.572 56.715 56.048 0.157 0.000 1.177 107 H CB -0.431 29.408 29.762 0.129 0.000 1.471 107 H HN -0.116 nan 8.280 nan 0.000 0.538 108 S N 1.149 116.929 115.700 0.133 0.000 2.525 108 S HA 0.114 4.584 4.470 0.000 0.000 0.285 108 S C 1.610 176.246 174.600 0.060 0.000 1.283 108 S CA 0.032 58.281 58.200 0.081 0.000 1.072 108 S CB 0.727 63.947 63.200 0.034 0.000 0.867 108 S HN 0.518 nan 8.310 nan 0.000 0.492 109 G N 3.744 112.580 108.800 0.059 0.000 2.403 109 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 109 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 109 G C 1.350 176.269 174.900 0.031 0.000 1.154 109 G CA 1.020 46.146 45.100 0.044 0.000 0.784 109 G HN 0.720 nan 8.290 nan 0.000 0.538 110 T N 1.102 115.676 114.554 0.033 0.000 2.652 110 T HA -0.143 4.207 4.350 0.000 0.000 0.267 110 T C 2.542 177.255 174.700 0.022 0.000 1.039 110 T CA 1.382 63.502 62.100 0.033 0.000 1.153 110 T CB -0.365 68.530 68.868 0.044 0.000 0.863 110 T HN 0.045 nan 8.240 nan 0.000 0.428 111 V N 1.795 121.713 119.914 0.006 0.000 2.287 111 V HA -0.203 3.917 4.120 0.000 0.000 0.248 111 V C 2.909 178.986 176.094 -0.028 0.000 1.053 111 V CA 1.740 64.026 62.300 -0.022 0.000 1.027 111 V CB -1.266 30.527 31.823 -0.051 0.000 0.646 111 V HN 0.555 nan 8.190 nan 0.000 0.447 112 A N -0.143 122.666 122.820 -0.018 0.000 1.986 112 A HA -0.178 4.142 4.320 0.000 0.000 0.220 112 A C 2.401 179.971 177.584 -0.024 0.000 1.171 112 A CA 2.231 54.254 52.037 -0.025 0.000 0.640 112 A CB -0.700 18.297 19.000 -0.004 0.000 0.811 112 A HN 0.603 nan 8.150 nan 0.000 0.451 113 A N -0.228 122.590 122.820 -0.003 0.000 1.873 113 A HA 0.192 4.513 4.320 0.000 0.000 0.215 113 A C 2.523 180.112 177.584 0.007 0.000 1.186 113 A CA 2.022 54.063 52.037 0.007 0.000 0.616 113 A CB -1.031 17.983 19.000 0.023 0.000 0.823 113 A HN 1.058 nan 8.150 nan 0.000 0.442 114 A N -0.112 122.717 122.820 0.016 0.000 1.902 114 A HA -0.161 4.159 4.320 0.000 0.000 0.217 114 A C 2.119 179.707 177.584 0.007 0.000 1.181 114 A CA 2.056 54.111 52.037 0.029 0.000 0.623 114 A CB -0.480 18.543 19.000 0.038 0.000 0.818 114 A HN 0.566 nan 8.150 nan 0.000 0.443 115 K N -0.701 119.679 120.400 -0.034 0.000 2.103 115 K HA -0.266 4.054 4.320 0.000 0.000 0.207 115 K C 2.221 178.781 176.600 -0.066 0.000 1.048 115 K CA 1.856 58.111 56.287 -0.054 0.000 0.930 115 K CB -0.157 32.289 32.500 -0.091 0.000 0.716 115 K HN 0.429 nan 8.250 nan 0.000 0.444 116 Q N 0.032 119.757 119.800 -0.124 0.000 2.124 116 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 116 Q C 1.860 177.652 176.000 -0.346 0.000 0.977 116 Q CA 2.142 57.762 55.803 -0.305 0.000 0.850 116 Q CB -0.634 27.957 28.738 -0.246 0.000 0.901 116 Q HN 0.453 nan 8.270 nan 0.000 0.429 117 G N -0.899 107.853 108.800 -0.080 0.000 2.418 117 G HA2 -0.311 3.650 3.960 0.000 0.000 0.217 117 G HA3 -0.311 3.650 3.960 0.000 0.000 0.217 117 G C 1.273 176.203 174.900 0.050 0.000 1.158 117 G CA 0.837 45.964 45.100 0.045 0.000 0.771 117 G HN 0.495 nan 8.290 nan 0.000 0.545 118 Y N 1.087 121.332 120.300 -0.091 0.000 2.181 118 Y HA -0.026 4.525 4.550 0.000 0.000 0.288 118 Y C 2.600 178.454 175.900 -0.077 0.000 1.146 118 Y CA 1.313 59.361 58.100 -0.086 0.000 1.164 118 Y CB -0.159 38.248 38.460 -0.087 0.000 0.982 118 Y HN 0.087 nan 8.280 nan 0.000 0.515 119 L N -1.110 120.119 121.223 0.011 0.000 2.265 119 L HA -0.217 4.123 4.340 0.000 0.000 0.215 119 L C 1.615 178.463 176.870 -0.038 0.000 1.117 119 L CA 1.083 55.876 54.840 -0.079 0.000 0.782 119 L CB -0.540 41.405 42.059 -0.191 0.000 0.914 119 L HN 0.260 nan 8.230 nan 0.000 0.441 120 F N -0.740 119.187 119.950 -0.038 0.000 2.732 120 F HA 0.155 4.682 4.527 0.000 0.000 0.303 120 F C 1.729 177.472 175.800 -0.095 0.000 1.110 120 F CA 0.180 58.149 58.000 -0.051 0.000 1.355 120 F CB 0.447 39.430 39.000 -0.028 0.000 1.081 120 F HN 0.244 nan 8.300 nan 0.000 0.565 121 G N 0.753 109.549 108.800 -0.007 0.000 2.213 121 G HA2 -0.271 3.689 3.960 0.000 0.000 0.236 121 G HA3 -0.271 3.689 3.960 0.000 0.000 0.236 121 G C 0.320 175.123 174.900 -0.161 0.000 0.991 121 G CA -0.108 44.918 45.100 -0.124 0.000 0.629 121 G HN 0.198 nan 8.290 nan 0.000 0.517 122 L N 0.858 122.024 121.223 -0.096 0.000 2.490 122 L HA 0.662 5.003 4.340 0.000 0.000 0.245 122 L C 0.895 177.651 176.870 -0.190 0.000 1.185 122 L CA -0.648 54.128 54.840 -0.107 0.000 0.813 122 L CB 0.822 42.867 42.059 -0.022 0.000 1.233 122 L HN 0.110 nan 8.230 nan 0.000 0.489 123 S N -0.295 115.242 115.700 -0.272 0.000 2.585 123 S HA 0.743 5.214 4.470 0.000 0.000 0.277 123 S C -0.283 174.085 174.600 -0.387 0.000 1.241 123 S CA -0.563 57.278 58.200 -0.599 0.000 1.041 123 S CB 1.619 64.147 63.200 -1.121 0.000 0.987 123 S HN 0.681 nan 8.310 nan 0.000 0.512 124 A N 1.258 123.908 122.820 -0.282 0.000 2.587 124 A HA 0.926 5.246 4.320 0.000 0.000 0.293 124 A C -1.320 176.397 177.584 0.222 0.000 1.087 124 A CA -0.657 51.402 52.037 0.037 0.000 0.692 124 A CB 1.441 20.484 19.000 0.072 0.000 1.291 124 A HN 1.223 nan 8.150 nan 0.000 0.407 125 A N -0.120 122.846 122.820 0.243 0.000 2.547 125 A HA 0.870 5.190 4.320 0.000 0.000 0.297 125 A C -0.438 177.227 177.584 0.136 0.000 1.056 125 A CA 0.157 52.297 52.037 0.172 0.000 0.688 125 A CB 1.085 20.203 19.000 0.197 0.000 1.282 125 A HN 2.505 nan 8.150 nan 0.000 0.400 126 A N 1.168 123.958 122.820 -0.051 0.000 2.324 126 A HA 0.878 5.198 4.320 0.000 0.000 0.330 126 A C -1.187 176.301 177.584 -0.160 0.000 1.165 126 A CA -0.285 51.767 52.037 0.024 0.000 0.813 126 A CB 0.248 19.241 19.000 -0.010 0.000 1.197 126 A HN 0.835 nan 8.150 nan 0.000 0.484 127 F N 0.853 120.815 119.950 0.020 0.000 2.520 127 F HA 0.660 5.187 4.527 0.000 0.000 0.322 127 F C 0.470 176.290 175.800 0.033 0.000 1.103 127 F CA -0.214 57.803 58.000 0.029 0.000 0.926 127 F CB 2.631 41.655 39.000 0.041 0.000 1.154 127 F HN 0.480 nan 8.300 nan 0.000 0.453 128 S N 1.268 117.070 115.700 0.170 0.000 2.564 128 S HA 0.850 5.320 4.470 0.000 0.000 0.274 128 S C -1.103 173.560 174.600 0.106 0.000 1.124 128 S CA -0.912 57.361 58.200 0.123 0.000 0.869 128 S CB 2.339 65.572 63.200 0.055 0.000 1.105 128 S HN 0.576 nan 8.310 nan 0.000 0.472 129 V N -0.763 119.208 119.914 0.095 0.000 2.925 129 V HA 0.796 4.916 4.120 0.000 0.000 0.311 129 V C -2.959 173.143 176.094 0.015 0.000 1.104 129 V CA -2.815 59.511 62.300 0.044 0.000 0.954 129 V CB 1.798 33.643 31.823 0.036 0.000 1.022 129 V HN 0.704 nan 8.190 nan 0.000 0.427 130 P HA 0.338 nan 4.420 nan 0.000 0.271 130 P C -0.765 176.521 177.300 -0.024 0.000 1.218 130 P CA -0.041 63.046 63.100 -0.022 0.000 0.780 130 P CB 1.866 33.541 31.700 -0.041 0.000 0.901 131 L N 2.064 123.280 121.223 -0.012 0.000 2.242 131 L HA 0.468 4.808 4.340 0.000 0.000 0.261 131 L C -0.165 176.697 176.870 -0.012 0.000 1.052 131 L CA -0.957 53.878 54.840 -0.009 0.000 0.972 131 L CB 0.981 43.046 42.059 0.010 0.000 1.562 131 L HN 0.464 nan 8.230 nan 0.000 0.509 132 N N 0.838 119.534 118.700 -0.007 0.000 2.438 132 N HA -0.106 4.634 4.740 0.000 0.000 0.279 132 N C -0.202 175.299 175.510 -0.015 0.000 1.343 132 N CA 0.866 53.911 53.050 -0.007 0.000 0.632 132 N CB -1.074 37.409 38.487 -0.007 0.000 0.902 132 N HN 1.077 nan 8.380 nan 0.000 0.518 133 G N 1.114 109.906 108.800 -0.014 0.000 2.731 133 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 133 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 133 G C -0.854 174.033 174.900 -0.022 0.000 1.349 133 G CA 0.072 45.161 45.100 -0.019 0.000 1.225 133 G HN 0.708 nan 8.290 nan 0.000 0.526 134 E N 1.799 121.979 120.200 -0.033 0.000 2.338 134 E HA 0.463 4.813 4.350 0.000 0.000 0.272 134 E C 0.415 176.985 176.600 -0.050 0.000 1.029 134 E CA -0.220 56.156 56.400 -0.040 0.000 0.872 134 E CB 1.817 31.487 29.700 -0.050 0.000 1.015 134 E HN 0.894 nan 8.360 nan 0.000 0.417 135 V N 2.066 121.951 119.914 -0.049 0.000 2.649 135 V HA 0.220 4.341 4.120 0.000 0.000 0.292 135 V C -1.674 174.338 176.094 -0.135 0.000 1.055 135 V CA -1.825 60.438 62.300 -0.062 0.000 1.023 135 V CB 0.331 32.138 31.823 -0.026 0.000 0.992 135 V HN 0.715 nan 8.190 nan 0.000 0.480 136 P HA 0.052 nan 4.420 nan 0.000 0.264 136 P C -0.814 176.170 177.300 -0.526 0.000 1.193 136 P CA 0.152 62.983 63.100 -0.448 0.000 0.763 136 P CB 0.633 31.916 31.700 -0.695 0.000 0.810 137 D N 2.715 122.893 120.400 -0.370 0.000 2.411 137 D HA 0.114 4.755 4.640 0.000 0.000 0.225 137 D C 0.344 176.524 176.300 -0.200 0.000 1.156 137 D CA -0.598 53.281 54.000 -0.201 0.000 0.874 137 D CB -0.136 40.614 40.800 -0.083 0.000 1.034 137 D HN 0.085 nan 8.370 nan 0.000 0.502 138 F N 2.396 122.383 119.950 0.061 0.000 2.502 138 F HA 0.091 4.618 4.527 0.000 0.000 0.298 138 F C 2.308 178.152 175.800 0.072 0.000 1.111 138 F CA 0.525 58.567 58.000 0.070 0.000 1.445 138 F CB -0.356 38.688 39.000 0.073 0.000 1.081 138 F HN 0.518 nan 8.300 nan 0.000 0.558 139 A N 0.100 123.043 122.820 0.204 0.000 1.854 139 A HA 0.014 4.335 4.320 0.000 0.000 0.214 139 A C 2.535 180.195 177.584 0.126 0.000 1.192 139 A CA 1.543 53.667 52.037 0.145 0.000 0.611 139 A CB -1.447 17.612 19.000 0.100 0.000 0.832 139 A HN 0.339 nan 8.150 nan 0.000 0.442 140 G N -1.080 107.783 108.800 0.104 0.000 2.679 140 G HA2 0.118 4.079 3.960 0.000 0.000 0.212 140 G HA3 0.118 4.079 3.960 0.000 0.000 0.212 140 G C 1.238 176.245 174.900 0.178 0.000 1.137 140 G CA 0.611 45.778 45.100 0.112 0.000 0.787 140 G HN 0.408 nan 8.290 nan 0.000 0.534 141 L N -1.049 120.290 121.223 0.192 0.000 2.590 141 L HA 0.285 4.625 4.340 0.000 0.000 0.227 141 L C 2.626 179.668 176.870 0.285 0.000 1.099 141 L CA -0.168 54.832 54.840 0.265 0.000 0.872 141 L CB 0.005 42.200 42.059 0.228 0.000 1.088 141 L HN 0.141 nan 8.230 nan 0.000 0.479 142 R N 1.096 121.727 120.500 0.220 0.000 2.096 142 R HA -0.179 4.161 4.340 0.000 0.000 0.240 142 R C -0.550 175.822 176.300 0.120 0.000 1.139 142 R CA 1.890 58.088 56.100 0.164 0.000 0.952 142 R CB -0.962 29.409 30.300 0.119 0.000 0.854 142 R HN 0.161 nan 8.270 nan 0.000 0.436 143 P HA -0.181 nan 4.420 nan 0.000 0.214 143 P C 0.363 177.598 177.300 -0.109 0.000 1.163 143 P CA 1.613 64.654 63.100 -0.099 0.000 0.889 143 P CB -0.243 31.314 31.700 -0.238 0.000 0.790 144 W N -1.152 120.208 121.300 0.100 0.000 2.425 144 W HA -0.007 4.653 4.660 0.000 0.000 0.277 144 W C 2.283 178.892 176.519 0.149 0.000 1.231 144 W CA 0.282 57.698 57.345 0.119 0.000 1.248 144 W CB -0.903 28.626 29.460 0.114 0.000 1.117 144 W HN -0.091 nan 8.180 nan 0.000 0.568 145 L N -0.352 121.078 121.223 0.345 0.000 2.056 145 L HA -0.206 4.135 4.340 0.000 0.000 0.207 145 L C 2.247 179.244 176.870 0.213 0.000 1.078 145 L CA 1.178 56.177 54.840 0.266 0.000 0.749 145 L CB -0.588 41.575 42.059 0.174 0.000 0.901 145 L HN 0.039 nan 8.230 nan 0.000 0.433 146 L N -0.965 120.373 121.223 0.192 0.000 2.017 146 L HA -0.227 4.113 4.340 0.000 0.000 0.208 146 L C 2.840 179.839 176.870 0.215 0.000 1.073 146 L CA 0.954 55.946 54.840 0.254 0.000 0.745 146 L CB -0.659 41.509 42.059 0.182 0.000 0.894 146 L HN 0.258 nan 8.230 nan 0.000 0.432 147 R N 0.156 120.724 120.500 0.113 0.000 2.083 147 R HA -0.160 4.180 4.340 0.000 0.000 0.237 147 R C 2.145 178.459 176.300 0.022 0.000 1.137 147 R CA 2.339 58.464 56.100 0.041 0.000 0.951 147 R CB -0.852 29.430 30.300 -0.029 0.000 0.851 147 R HN 0.314 nan 8.270 nan 0.000 0.434 148 T N 2.000 116.640 114.554 0.143 0.000 2.684 148 T HA -0.109 4.241 4.350 0.000 0.000 0.267 148 T C 1.987 176.709 174.700 0.037 0.000 1.036 148 T CA 1.457 63.641 62.100 0.140 0.000 1.148 148 T CB -0.193 68.913 68.868 0.396 0.000 0.863 148 T HN 0.195 nan 8.240 nan 0.000 0.436 149 L N 0.637 121.873 121.223 0.021 0.000 2.083 149 L HA -0.116 4.224 4.340 0.000 0.000 0.209 149 L C 2.797 179.384 176.870 -0.471 0.000 1.083 149 L CA 1.443 56.151 54.840 -0.221 0.000 0.752 149 L CB -0.493 41.319 42.059 -0.413 0.000 0.899 149 L HN 0.365 nan 8.230 nan 0.000 0.433 150 E N -0.389 119.588 120.200 -0.373 0.000 2.110 150 E HA -0.203 4.147 4.350 0.000 0.000 0.193 150 E C 1.932 178.450 176.600 -0.137 0.000 0.988 150 E CA 1.796 58.079 56.400 -0.195 0.000 0.804 150 E CB 0.137 29.895 29.700 0.095 0.000 0.745 150 E HN 0.434 nan 8.360 nan 0.000 0.458 151 T N 1.425 115.877 114.554 -0.171 0.000 2.701 151 T HA -0.112 4.239 4.350 0.000 0.000 0.263 151 T C 1.948 176.589 174.700 -0.099 0.000 1.040 151 T CA 1.184 63.184 62.100 -0.166 0.000 1.147 151 T CB -0.292 68.335 68.868 -0.402 0.000 0.865 151 T HN 0.144 nan 8.240 nan 0.000 0.426 152 L N 0.706 121.840 121.223 -0.148 0.000 2.043 152 L HA -0.095 4.245 4.340 0.000 0.000 0.212 152 L C 2.329 179.003 176.870 -0.328 0.000 1.075 152 L CA 1.220 55.867 54.840 -0.321 0.000 0.752 152 L CB -0.787 41.065 42.059 -0.345 0.000 0.891 152 L HN 0.246 nan 8.230 nan 0.000 0.432 153 L N -0.368 120.773 121.223 -0.138 0.000 2.642 153 L HA -0.119 4.221 4.340 0.000 0.000 0.236 153 L C 1.886 178.770 176.870 0.023 0.000 1.169 153 L CA 0.663 55.500 54.840 -0.005 0.000 0.851 153 L CB -0.347 41.675 42.059 -0.060 0.000 0.968 153 L HN 0.243 nan 8.230 nan 0.000 0.453 154 R N -0.786 119.704 120.500 -0.017 0.000 2.509 154 R HA 0.310 4.650 4.340 0.000 0.000 0.300 154 R C -0.036 176.265 176.300 0.002 0.000 0.985 154 R CA -0.188 55.919 56.100 0.011 0.000 1.092 154 R CB 0.558 30.863 30.300 0.008 0.000 1.237 154 R HN 0.235 nan 8.270 nan 0.000 0.546 155 L N 0.891 122.100 121.223 -0.022 0.000 2.399 155 L HA 0.249 4.589 4.340 0.000 0.000 0.265 155 L C 0.475 177.403 176.870 0.095 0.000 1.089 155 L CA -0.817 54.005 54.840 -0.031 0.000 0.802 155 L CB 1.009 42.965 42.059 -0.172 0.000 1.180 155 L HN -0.087 nan 8.230 nan 0.000 0.454 156 E N 1.686 121.932 120.200 0.077 0.000 2.384 156 E HA 0.114 4.464 4.350 0.000 0.000 0.266 156 E C -0.816 175.907 176.600 0.205 0.000 1.012 156 E CA 0.215 56.678 56.400 0.104 0.000 0.901 156 E CB 0.568 30.300 29.700 0.053 0.000 0.967 156 E HN 0.252 nan 8.360 nan 0.000 0.435 157 R N 4.595 125.200 120.500 0.175 0.000 2.486 157 R HA 0.465 4.805 4.340 0.000 0.000 0.286 157 R C -1.747 174.582 176.300 0.047 0.000 0.999 157 R CA -1.745 54.446 56.100 0.152 0.000 0.993 157 R CB 0.561 30.922 30.300 0.101 0.000 1.084 157 R HN 0.571 nan 8.270 nan 0.000 0.487 158 P HA 0.271 nan 4.420 nan 0.000 0.278 158 P C -1.199 176.189 177.300 0.145 0.000 1.258 158 P CA -0.338 62.706 63.100 -0.093 0.000 0.811 158 P CB 0.649 32.194 31.700 -0.257 0.000 1.063 159 F N -0.733 119.366 119.950 0.248 0.000 2.603 159 F HA 0.694 5.221 4.527 0.000 0.000 0.317 159 F C -1.516 174.419 175.800 0.225 0.000 1.066 159 F CA -1.688 56.450 58.000 0.230 0.000 0.941 159 F CB 1.102 40.178 39.000 0.128 0.000 1.291 159 F HN 0.121 nan 8.300 nan 0.000 0.472 160 L N 3.069 124.437 121.223 0.241 0.000 2.406 160 L HA 0.817 5.157 4.340 0.000 0.000 0.270 160 L C -1.751 175.166 176.870 0.078 0.000 0.982 160 L CA -0.546 54.294 54.840 -0.001 0.000 0.843 160 L CB 1.477 43.197 42.059 -0.565 0.000 1.225 160 L HN 0.642 nan 8.230 nan 0.000 0.412 161 V N 3.938 123.947 119.914 0.159 0.000 2.789 161 V HA 0.553 4.673 4.120 0.000 0.000 0.311 161 V C -0.712 175.345 176.094 -0.063 0.000 1.073 161 V CA -0.774 61.569 62.300 0.070 0.000 0.921 161 V CB 2.274 34.176 31.823 0.133 0.000 1.009 161 V HN 0.762 nan 8.190 nan 0.000 0.426 162 N N 2.463 121.100 118.700 -0.104 0.000 2.444 162 N HA 0.563 5.303 4.740 0.000 0.000 0.262 162 N C -1.180 174.193 175.510 -0.227 0.000 0.974 162 N CA -0.175 52.780 53.050 -0.158 0.000 0.933 162 N CB 1.552 39.969 38.487 -0.118 0.000 1.137 162 N HN 0.416 nan 8.380 nan 0.000 0.498 163 V N 3.446 123.154 119.914 -0.343 0.000 2.417 163 V HA 0.472 4.593 4.120 0.000 0.000 0.291 163 V C -0.407 175.571 176.094 -0.194 0.000 1.024 163 V CA -0.891 61.192 62.300 -0.361 0.000 0.861 163 V CB 1.320 32.749 31.823 -0.657 0.000 0.985 163 V HN 0.656 nan 8.190 nan 0.000 0.436 164 N N 3.978 122.590 118.700 -0.147 0.000 2.399 164 N HA 0.711 5.452 4.740 0.000 0.000 0.280 164 N C -1.341 174.125 175.510 -0.073 0.000 1.008 164 N CA -0.472 52.533 53.050 -0.075 0.000 0.894 164 N CB 1.809 40.250 38.487 -0.076 0.000 1.273 164 N HN 0.533 nan 8.380 nan 0.000 0.486 165 L N 3.674 124.890 121.223 -0.013 0.000 2.307 165 L HA 0.623 4.963 4.340 0.000 0.000 0.284 165 L C -2.000 174.830 176.870 -0.068 0.000 1.023 165 L CA -1.718 53.107 54.840 -0.026 0.000 0.810 165 L CB 1.161 43.268 42.059 0.079 0.000 1.231 165 L HN 0.373 nan 8.230 nan 0.000 0.423 166 P HA 0.166 nan 4.420 nan 0.000 0.275 166 P C 0.872 178.092 177.300 -0.135 0.000 1.266 166 P CA -0.500 62.510 63.100 -0.149 0.000 0.793 166 P CB 1.121 32.691 31.700 -0.216 0.000 1.074 167 L N -0.378 120.768 121.223 -0.129 0.000 2.042 167 L HA -0.122 4.218 4.340 0.000 0.000 0.210 167 L C 1.529 178.331 176.870 -0.114 0.000 1.076 167 L CA 1.808 56.575 54.840 -0.121 0.000 0.749 167 L CB -0.388 41.603 42.059 -0.113 0.000 0.893 167 L HN 0.342 nan 8.230 nan 0.000 0.432 168 R N -0.595 119.821 120.500 -0.140 0.000 2.547 168 R HA 0.279 4.620 4.340 0.000 0.000 0.280 168 R C -2.404 173.752 176.300 -0.241 0.000 1.630 168 R CA -1.669 54.354 56.100 -0.128 0.000 1.470 168 R CB 0.959 31.202 30.300 -0.094 0.000 1.178 168 R HN -0.053 nan 8.270 nan 0.000 0.591 169 P HA -0.041 nan 4.420 nan 0.000 0.265 169 P C 0.012 176.822 177.300 -0.818 0.000 1.193 169 P CA 0.108 62.735 63.100 -0.789 0.000 0.765 169 P CB 0.784 31.733 31.700 -1.252 0.000 0.823 170 K N 1.519 121.489 120.400 -0.716 0.000 2.412 170 K HA 0.427 4.747 4.320 0.000 0.000 0.202 170 K C 0.682 177.127 176.600 -0.258 0.000 1.102 170 K CA -0.180 55.907 56.287 -0.334 0.000 1.027 170 K CB 0.597 32.919 32.500 -0.295 0.000 0.931 170 K HN 0.494 nan 8.250 nan 0.000 0.557 171 G N 0.602 109.064 108.800 -0.563 0.000 2.570 171 G HA2 0.456 4.416 3.960 0.000 0.000 0.310 171 G HA3 0.456 4.416 3.960 0.000 0.000 0.310 171 G C -2.188 172.739 174.900 0.045 0.000 1.266 171 G CA -0.822 44.291 45.100 0.021 0.000 0.825 171 G HN 0.117 nan 8.290 nan 0.000 0.483 172 F N -0.152 119.854 119.950 0.093 0.000 2.596 172 F HA 0.822 5.350 4.527 0.000 0.000 0.311 172 F C -1.600 174.095 175.800 -0.174 0.000 1.116 172 F CA -0.858 57.120 58.000 -0.037 0.000 0.957 172 F CB 1.775 40.787 39.000 0.019 0.000 1.250 172 F HN 0.441 nan 8.300 nan 0.000 0.444 173 L N 4.500 125.169 121.223 -0.923 0.000 2.472 173 L HA 0.329 4.669 4.340 0.000 0.000 0.260 173 L C -1.603 174.801 176.870 -0.775 0.000 0.963 173 L CA -0.648 53.833 54.840 -0.599 0.000 0.829 173 L CB 2.324 44.163 42.059 -0.366 0.000 1.348 173 L HN 0.680 nan 8.230 nan 0.000 0.408 174 W N 1.923 123.110 121.300 -0.188 0.000 2.311 174 W HA 0.476 5.136 4.660 0.000 0.000 0.310 174 W C 0.472 176.915 176.519 -0.128 0.000 1.274 174 W CA -0.058 57.212 57.345 -0.126 0.000 1.215 174 W CB 1.513 30.973 29.460 -0.001 0.000 1.227 174 W HN 0.395 nan 8.180 nan 0.000 0.523 175 T N 0.690 115.283 114.554 0.064 0.000 2.916 175 T HA 0.747 5.097 4.350 0.000 0.000 0.292 175 T C -0.354 174.363 174.700 0.028 0.000 1.064 175 T CA -1.434 60.677 62.100 0.019 0.000 1.011 175 T CB 1.909 70.759 68.868 -0.030 0.000 1.152 175 T HN 0.533 nan 8.240 nan 0.000 0.510 176 R N 0.410 120.914 120.500 0.006 0.000 2.782 176 R HA 0.570 4.910 4.340 0.000 0.000 0.258 176 R C -0.199 176.098 176.300 -0.005 0.000 1.055 176 R CA -1.074 55.024 56.100 -0.004 0.000 1.065 176 R CB 1.011 31.302 30.300 -0.014 0.000 1.172 176 R HN 0.788 nan 8.270 nan 0.000 0.510 177 Q N 1.344 121.139 119.800 -0.009 0.000 2.352 177 Q HA 0.075 4.415 4.340 0.000 0.000 0.260 177 Q C -0.664 175.354 176.000 0.031 0.000 0.976 177 Q CA -0.225 55.580 55.803 0.003 0.000 0.881 177 Q CB 1.179 29.912 28.738 -0.008 0.000 1.235 177 Q HN 0.636 nan 8.270 nan 0.000 0.419 178 S N 2.858 118.589 115.700 0.051 0.000 2.528 178 S HA 0.326 4.796 4.470 0.000 0.000 0.277 178 S C -0.783 173.886 174.600 0.114 0.000 1.297 178 S CA -0.637 57.607 58.200 0.073 0.000 1.052 178 S CB 0.500 63.753 63.200 0.088 0.000 0.917 178 S HN 0.465 nan 8.310 nan 0.000 0.492 179 V N 7.223 127.201 119.914 0.106 0.000 2.409 179 V HA 0.551 4.671 4.120 0.000 0.000 0.290 179 V C -0.020 176.149 176.094 0.124 0.000 1.017 179 V CA -0.672 61.712 62.300 0.140 0.000 0.841 179 V CB 1.165 33.053 31.823 0.109 0.000 1.003 179 V HN 0.884 nan 8.190 nan 0.000 0.426 180 R N 2.460 123.066 120.500 0.177 0.000 2.837 180 R HA 0.874 5.215 4.340 0.000 0.000 0.271 180 R C -0.410 175.984 176.300 0.156 0.000 0.993 180 R CA -0.682 55.478 56.100 0.100 0.000 0.931 180 R CB 2.549 32.840 30.300 -0.015 0.000 1.206 180 R HN 0.731 nan 8.270 nan 0.000 0.474 181 A N 1.355 124.207 122.820 0.054 0.000 2.264 181 A HA 0.666 4.986 4.320 0.000 0.000 0.304 181 A C -1.268 176.348 177.584 0.053 0.000 1.100 181 A CA -0.094 52.013 52.037 0.116 0.000 0.839 181 A CB 0.481 19.511 19.000 0.051 0.000 1.121 181 A HN 0.591 nan 8.150 nan 0.000 0.496 182 Y N -1.173 119.134 120.300 0.011 0.000 2.609 182 Y HA 0.472 5.022 4.550 0.000 0.000 0.342 182 Y C -0.051 175.863 175.900 0.023 0.000 1.058 182 Y CA -0.662 57.449 58.100 0.018 0.000 1.055 182 Y CB 1.896 40.364 38.460 0.014 0.000 1.292 182 Y HN 0.785 nan 8.280 nan 0.000 0.476 183 E N 0.240 120.561 120.200 0.201 0.000 2.155 183 E HA 0.549 4.899 4.350 0.000 0.000 0.264 183 E C -0.350 176.347 176.600 0.162 0.000 0.886 183 E CA -0.993 55.483 56.400 0.128 0.000 0.752 183 E CB 1.386 31.132 29.700 0.077 0.000 1.133 183 E HN 0.805 nan 8.360 nan 0.000 0.414 184 G N 3.679 112.550 108.800 0.119 0.000 2.778 184 G HA2 0.179 4.140 3.960 0.000 0.000 0.287 184 G HA3 0.179 4.140 3.960 0.000 0.000 0.287 184 G C 0.012 174.974 174.900 0.104 0.000 0.747 184 G CA -0.518 44.650 45.100 0.113 0.000 1.961 184 G HN 0.446 nan 8.290 nan 0.000 0.539 185 V N 2.917 122.944 119.914 0.187 0.000 2.446 185 V HA 0.096 4.217 4.120 0.000 0.000 0.276 185 V C 0.247 176.477 176.094 0.227 0.000 1.030 185 V CA -0.043 62.361 62.300 0.175 0.000 1.033 185 V CB 1.172 33.098 31.823 0.172 0.000 0.993 185 V HN 0.334 nan 8.190 nan 0.000 0.477 186 V N 7.629 127.640 119.914 0.162 0.000 2.376 186 V HA 0.477 4.597 4.120 0.000 0.000 0.287 186 V C -0.149 176.092 176.094 0.245 0.000 1.015 186 V CA -0.347 62.074 62.300 0.201 0.000 0.834 186 V CB 1.644 33.500 31.823 0.055 0.000 1.001 186 V HN 0.657 nan 8.190 nan 0.000 0.428 187 I N 7.317 128.094 120.570 0.344 0.000 2.355 187 I HA 0.393 4.564 4.170 0.000 0.000 0.288 187 I C -2.487 173.844 176.117 0.356 0.000 0.999 187 I CA -2.021 59.467 61.300 0.313 0.000 1.163 187 I CB 2.388 40.555 38.000 0.279 0.000 1.316 187 I HN 0.376 nan 8.210 nan 0.000 0.454 188 P HA 0.302 nan 4.420 nan 0.000 0.272 188 P C -0.093 177.104 177.300 -0.172 0.000 1.223 188 P CA -0.101 62.957 63.100 -0.070 0.000 0.784 188 P CB 1.019 32.679 31.700 -0.067 0.000 0.923 189 G N 0.613 109.031 108.800 -0.635 0.000 2.550 189 G HA2 0.581 4.542 3.960 0.000 0.000 0.293 189 G HA3 0.581 4.542 3.960 0.000 0.000 0.293 189 G C -1.973 172.242 174.900 -1.141 0.000 1.402 189 G CA -0.733 43.952 45.100 -0.690 0.000 0.784 189 G HN 0.521 nan 8.290 nan 0.000 0.482 190 E N -0.029 119.805 120.200 -0.610 0.000 2.314 190 E HA 0.511 4.861 4.350 0.000 0.000 0.272 190 E C -1.125 175.542 176.600 0.112 0.000 0.884 190 E CA -0.946 55.262 56.400 -0.320 0.000 0.753 190 E CB 2.337 31.936 29.700 -0.169 0.000 1.213 190 E HN 0.519 nan 8.360 nan 0.000 0.432 191 D N 2.186 122.752 120.400 0.276 0.000 2.346 191 D HA 0.037 4.677 4.640 0.000 0.000 0.249 191 D C -1.053 175.328 176.300 0.135 0.000 1.308 191 D CA -1.443 52.721 54.000 0.272 0.000 0.987 191 D CB -0.142 40.761 40.800 0.172 0.000 1.114 191 D HN 0.274 nan 8.370 nan 0.000 0.529 192 P HA -0.094 nan 4.420 nan 0.000 0.220 192 P C 1.037 178.364 177.300 0.044 0.000 1.148 192 P CA 1.178 64.318 63.100 0.067 0.000 0.803 192 P CB 0.083 31.817 31.700 0.056 0.000 0.782 193 M N -1.552 118.072 119.600 0.039 0.000 2.453 193 M HA 0.275 4.755 4.480 0.000 0.000 0.239 193 M C 1.198 177.509 176.300 0.018 0.000 1.151 193 M CA 0.645 55.959 55.300 0.024 0.000 0.989 193 M CB 0.215 32.826 32.600 0.018 0.000 1.548 193 M HN 0.089 nan 8.290 nan 0.000 0.479 194 G N 0.998 109.810 108.800 0.020 0.000 2.308 194 G HA2 -0.222 3.738 3.960 0.000 0.000 0.221 194 G HA3 -0.222 3.738 3.960 0.000 0.000 0.221 194 G C 0.338 175.231 174.900 -0.012 0.000 1.032 194 G CA -0.509 44.592 45.100 0.000 0.000 0.623 194 G HN 0.415 nan 8.290 nan 0.000 0.506 195 R N 2.568 123.073 120.500 0.008 0.000 2.538 195 R HA 0.288 4.628 4.340 0.000 0.000 0.282 195 R C -1.875 174.418 176.300 -0.012 0.000 1.009 195 R CA -0.263 55.840 56.100 0.004 0.000 1.063 195 R CB 0.470 30.786 30.300 0.026 0.000 0.945 195 R HN 0.322 nan 8.270 nan 0.000 0.414 196 P HA 0.212 nan 4.420 nan 0.000 0.276 196 P C -1.022 176.151 177.300 -0.213 0.000 1.252 196 P CA -0.077 62.862 63.100 -0.268 0.000 0.802 196 P CB 0.733 32.271 31.700 -0.270 0.000 1.035 197 F N -2.063 117.660 119.950 -0.379 0.000 2.926 197 F HA 0.586 5.114 4.527 0.000 0.000 0.321 197 F C -2.241 173.217 175.800 -0.570 0.000 1.168 197 F CA -1.433 56.331 58.000 -0.395 0.000 0.890 197 F CB 0.413 39.218 39.000 -0.327 0.000 1.357 197 F HN 0.104 nan 8.300 nan 0.000 0.468 198 Y N 0.295 120.745 120.300 0.250 0.000 2.376 198 Y HA 0.440 4.990 4.550 0.000 0.000 0.340 198 Y C -1.309 174.783 175.900 0.320 0.000 0.965 198 Y CA -0.947 57.266 58.100 0.189 0.000 1.078 198 Y CB 1.863 40.385 38.460 0.104 0.000 1.193 198 Y HN 0.668 nan 8.280 nan 0.000 0.452 199 W N 5.414 127.009 121.300 0.492 0.000 2.357 199 W HA 0.324 4.984 4.660 0.000 0.000 0.317 199 W C -0.480 176.255 176.519 0.359 0.000 1.101 199 W CA -0.557 57.021 57.345 0.389 0.000 1.380 199 W CB 0.459 30.111 29.460 0.321 0.000 1.266 199 W HN 0.442 nan 8.180 nan 0.000 0.419 200 F N 4.404 124.583 119.950 0.381 0.000 2.424 200 F HA 0.598 5.126 4.527 0.000 0.000 0.356 200 F C 0.122 176.052 175.800 0.218 0.000 1.110 200 F CA -0.703 57.434 58.000 0.227 0.000 1.161 200 F CB 0.618 39.696 39.000 0.130 0.000 1.115 200 F HN 0.329 nan 8.300 nan 0.000 0.507 201 A N 8.338 131.437 122.820 0.464 0.000 2.872 201 A HA 0.368 4.688 4.320 0.000 0.000 0.305 201 A C -2.977 174.721 177.584 0.191 0.000 1.171 201 A CA -1.161 50.952 52.037 0.126 0.000 0.782 201 A CB 0.307 19.379 19.000 0.120 0.000 1.329 201 A HN 0.506 nan 8.150 nan 0.000 0.432 202 P HA 0.361 nan 4.420 nan 0.000 0.276 202 P C -0.558 176.938 177.300 0.327 0.000 1.235 202 P CA 0.008 63.282 63.100 0.290 0.000 0.772 202 P CB 0.832 32.663 31.700 0.218 0.000 0.871 203 R N 4.278 124.958 120.500 0.301 0.000 2.514 203 R HA 0.631 4.972 4.340 0.000 0.000 0.301 203 R C -2.590 173.689 176.300 -0.034 0.000 0.962 203 R CA -2.485 53.714 56.100 0.164 0.000 0.882 203 R CB 0.996 31.340 30.300 0.072 0.000 1.143 203 R HN 0.245 nan 8.270 nan 0.000 0.452 204 P HA 0.021 nan 4.420 nan 0.000 0.271 204 P C 0.465 177.569 177.300 -0.326 0.000 1.216 204 P CA -0.227 62.399 63.100 -0.790 0.000 0.771 204 P CB 0.912 32.195 31.700 -0.694 0.000 0.864 205 L N 1.842 122.903 121.223 -0.270 0.000 2.549 205 L HA -0.054 4.286 4.340 0.000 0.000 0.229 205 L C 1.325 178.139 176.870 -0.092 0.000 1.158 205 L CA 1.254 56.021 54.840 -0.121 0.000 0.842 205 L CB -0.757 41.257 42.059 -0.075 0.000 0.952 205 L HN 0.570 nan 8.230 nan 0.000 0.452 206 K N -2.103 118.229 120.400 -0.113 0.000 2.615 206 K HA 0.340 4.660 4.320 0.000 0.000 0.291 206 K C -0.993 175.575 176.600 -0.054 0.000 1.017 206 K CA -0.961 55.287 56.287 -0.064 0.000 0.882 206 K CB 1.490 33.964 32.500 -0.044 0.000 1.522 206 K HN -0.339 nan 8.250 nan 0.000 0.412 207 E N 0.560 120.751 120.200 -0.015 0.000 2.374 207 E HA 0.237 4.587 4.350 0.000 0.000 0.260 207 E C -0.294 176.329 176.600 0.038 0.000 1.101 207 E CA -0.120 56.292 56.400 0.019 0.000 0.907 207 E CB 1.291 31.018 29.700 0.046 0.000 1.014 207 E HN 0.656 nan 8.360 nan 0.000 0.427 208 A N 2.940 125.809 122.820 0.082 0.000 2.488 208 A HA 0.054 4.375 4.320 0.000 0.000 0.249 208 A C 0.180 177.825 177.584 0.101 0.000 1.083 208 A CA -0.058 52.041 52.037 0.104 0.000 0.768 208 A CB -0.109 18.988 19.000 0.162 0.000 1.017 208 A HN 0.483 nan 8.150 nan 0.000 0.496 209 E N 1.684 121.879 120.200 -0.009 0.000 2.383 209 E HA 0.230 4.581 4.350 0.000 0.000 0.264 209 E C 0.187 176.550 176.600 -0.396 0.000 1.050 209 E CA -0.290 56.022 56.400 -0.146 0.000 0.896 209 E CB 0.626 30.248 29.700 -0.130 0.000 0.982 209 E HN 0.812 nan 8.360 nan 0.000 0.424 210 E N 0.838 120.540 120.200 -0.830 0.000 2.392 210 E HA 0.206 4.556 4.350 0.000 0.000 0.264 210 E C 0.616 176.707 176.600 -0.848 0.000 1.024 210 E CA 0.179 55.536 56.400 -1.738 0.000 0.903 210 E CB 0.578 29.046 29.700 -2.053 0.000 0.963 210 E HN 0.682 nan 8.360 nan 0.000 0.432 211 G N 2.620 111.024 108.800 -0.660 0.000 2.218 211 G HA2 -0.280 3.681 3.960 0.000 0.000 0.216 211 G HA3 -0.280 3.681 3.960 0.000 0.000 0.216 211 G C 0.332 175.181 174.900 -0.086 0.000 0.994 211 G CA 0.153 45.095 45.100 -0.263 0.000 0.637 211 G HN 1.051 nan 8.290 nan 0.000 0.505 212 T N -0.468 114.064 114.554 -0.038 0.000 2.918 212 T HA 0.511 4.861 4.350 0.000 0.000 0.283 212 T C 1.441 176.210 174.700 0.114 0.000 1.001 212 T CA 0.621 62.745 62.100 0.041 0.000 1.041 212 T CB 1.657 70.555 68.868 0.051 0.000 1.028 212 T HN 0.230 nan 8.240 nan 0.000 0.511 213 D N 1.393 121.827 120.400 0.057 0.000 2.123 213 D HA -0.213 4.427 4.640 0.000 0.000 0.196 213 D C 1.947 178.285 176.300 0.063 0.000 0.992 213 D CA 1.153 55.172 54.000 0.031 0.000 0.833 213 D CB -0.408 40.381 40.800 -0.017 0.000 0.954 213 D HN 0.657 nan 8.370 nan 0.000 0.455 214 R N -0.762 119.788 120.500 0.083 0.000 2.083 214 R HA -0.146 4.194 4.340 0.000 0.000 0.237 214 R C 2.285 178.661 176.300 0.126 0.000 1.137 214 R CA 1.664 57.813 56.100 0.082 0.000 0.951 214 R CB -0.625 29.729 30.300 0.089 0.000 0.851 214 R HN 0.339 nan 8.270 nan 0.000 0.434 215 W N 0.794 122.089 121.300 -0.008 0.000 2.317 215 W HA -0.258 4.402 4.660 0.000 0.000 0.318 215 W C 2.146 178.686 176.519 0.034 0.000 1.227 215 W CA 2.470 59.819 57.345 0.007 0.000 1.269 215 W CB -0.614 28.851 29.460 0.008 0.000 1.155 215 W HN 0.230 nan 8.180 nan 0.000 0.484 216 A N -0.339 122.679 122.820 0.330 0.000 1.917 216 A HA -0.244 4.076 4.320 0.000 0.000 0.219 216 A C 1.966 179.551 177.584 0.002 0.000 1.182 216 A CA 2.629 54.786 52.037 0.200 0.000 0.633 216 A CB -1.243 17.861 19.000 0.173 0.000 0.819 216 A HN 0.247 nan 8.150 nan 0.000 0.448 217 V N -0.686 119.195 119.914 -0.055 0.000 2.591 217 V HA -0.106 4.014 4.120 0.000 0.000 0.249 217 V C 2.893 178.869 176.094 -0.196 0.000 1.053 217 V CA 1.535 63.759 62.300 -0.126 0.000 1.068 217 V CB -0.912 30.855 31.823 -0.092 0.000 0.689 217 V HN 0.608 nan 8.190 nan 0.000 0.462 218 A N -0.819 121.878 122.820 -0.206 0.000 2.014 218 A HA -0.137 4.183 4.320 0.000 0.000 0.218 218 A C 2.091 179.450 177.584 -0.374 0.000 1.163 218 A CA 0.957 52.845 52.037 -0.248 0.000 0.652 218 A CB -0.228 18.649 19.000 -0.205 0.000 0.808 218 A HN 0.496 nan 8.150 nan 0.000 0.449 219 Q N -1.413 118.076 119.800 -0.518 0.000 2.432 219 Q HA 0.144 4.484 4.340 0.000 0.000 0.205 219 Q C 1.130 176.652 176.000 -0.796 0.000 0.945 219 Q CA 0.866 56.280 55.803 -0.649 0.000 0.924 219 Q CB 0.217 28.514 28.738 -0.735 0.000 1.016 219 Q HN 0.991 nan 8.270 nan 0.000 0.503 220 G N 0.368 108.771 108.800 -0.663 0.000 2.138 220 G HA2 -0.199 3.761 3.960 0.000 0.000 0.193 220 G HA3 -0.199 3.761 3.960 0.000 0.000 0.193 220 G C -0.369 174.054 174.900 -0.796 0.000 0.998 220 G CA -0.417 44.276 45.100 -0.679 0.000 0.668 220 G HN 0.179 nan 8.290 nan 0.000 0.516 221 F N -0.180 119.574 119.950 -0.326 0.000 2.492 221 F HA 0.681 5.209 4.527 0.000 0.000 0.327 221 F C 0.839 176.430 175.800 -0.348 0.000 1.079 221 F CA -1.303 56.490 58.000 -0.344 0.000 0.967 221 F CB 1.741 40.585 39.000 -0.260 0.000 1.169 221 F HN -0.048 nan 8.300 nan 0.000 0.472 222 V N 1.837 121.643 119.914 -0.180 0.000 2.585 222 V HA 0.161 4.281 4.120 0.000 0.000 0.296 222 V C 0.186 176.041 176.094 -0.398 0.000 1.035 222 V CA 0.012 62.172 62.300 -0.233 0.000 1.084 222 V CB 1.112 32.878 31.823 -0.095 0.000 0.953 222 V HN 0.780 nan 8.190 nan 0.000 0.483 223 S N 4.504 120.002 115.700 -0.337 0.000 2.451 223 S HA 0.784 5.255 4.470 0.000 0.000 0.301 223 S C -0.312 174.014 174.600 -0.457 0.000 1.116 223 S CA -0.156 57.821 58.200 -0.372 0.000 1.093 223 S CB 1.228 64.320 63.200 -0.180 0.000 1.017 223 S HN 1.122 nan 8.310 nan 0.000 0.482 224 A N 4.189 126.666 122.820 -0.571 0.000 2.375 224 A HA 0.643 4.963 4.320 0.000 0.000 0.291 224 A C -0.349 177.155 177.584 -0.133 0.000 1.160 224 A CA -0.630 51.131 52.037 -0.460 0.000 0.747 224 A CB 1.072 19.566 19.000 -0.844 0.000 1.170 224 A HN 0.699 nan 8.150 nan 0.000 0.458 225 T N 5.730 120.248 114.554 -0.059 0.000 2.770 225 T HA 0.574 4.924 4.350 0.000 0.000 0.283 225 T C -2.810 171.918 174.700 0.047 0.000 0.988 225 T CA -1.161 60.951 62.100 0.020 0.000 0.957 225 T CB 1.473 70.318 68.868 -0.038 0.000 0.930 225 T HN 0.513 nan 8.240 nan 0.000 0.443 226 P HA 0.299 nan 4.420 nan 0.000 0.282 226 P C -0.668 176.605 177.300 -0.046 0.000 1.274 226 P CA -0.388 62.736 63.100 0.040 0.000 0.770 226 P CB 0.787 32.502 31.700 0.026 0.000 0.867 227 L N 4.345 125.508 121.223 -0.100 0.000 2.360 227 L HA 0.539 4.880 4.340 0.000 0.000 0.271 227 L C 1.352 178.098 176.870 -0.207 0.000 1.057 227 L CA -0.935 53.807 54.840 -0.165 0.000 0.803 227 L CB 1.005 42.945 42.059 -0.199 0.000 1.207 227 L HN 0.408 nan 8.230 nan 0.000 0.445 228 R N 1.457 121.837 120.500 -0.200 0.000 2.828 228 R HA 0.562 4.902 4.340 0.000 0.000 0.264 228 R C -0.094 176.082 176.300 -0.207 0.000 1.022 228 R CA -0.889 55.102 56.100 -0.182 0.000 1.021 228 R CB 1.265 31.487 30.300 -0.131 0.000 1.163 228 R HN 0.546 nan 8.270 nan 0.000 0.494 229 L N -0.626 120.502 121.223 -0.158 0.000 2.515 229 L HA 0.195 4.536 4.340 0.000 0.000 0.223 229 L C 0.114 176.924 176.870 -0.100 0.000 1.079 229 L CA 0.111 54.872 54.840 -0.131 0.000 0.857 229 L CB 0.204 42.227 42.059 -0.060 0.000 1.050 229 L HN 0.724 nan 8.230 nan 0.000 0.476 230 D N 0.618 120.971 120.400 -0.078 0.000 2.316 230 D HA 0.174 4.814 4.640 0.000 0.000 0.245 230 D C 0.682 176.945 176.300 -0.061 0.000 1.171 230 D CA 0.088 54.058 54.000 -0.051 0.000 0.856 230 D CB 1.498 42.282 40.800 -0.026 0.000 1.090 230 D HN 0.020 nan 8.370 nan 0.000 0.476 231 L N 2.465 123.664 121.223 -0.041 0.000 2.592 231 L HA 0.089 4.429 4.340 0.000 0.000 0.227 231 L C 0.816 177.708 176.870 0.036 0.000 1.127 231 L CA 0.128 54.961 54.840 -0.012 0.000 0.884 231 L CB -0.043 42.033 42.059 0.028 0.000 1.065 231 L HN 0.259 nan 8.230 nan 0.000 0.457 232 T N 0.239 114.805 114.554 0.021 0.000 2.940 232 T HA -0.033 4.317 4.350 0.000 0.000 0.309 232 T C 0.164 174.879 174.700 0.026 0.000 1.056 232 T CA 0.025 62.141 62.100 0.027 0.000 1.137 232 T CB 1.063 69.942 68.868 0.017 0.000 0.976 232 T HN -0.004 nan 8.240 nan 0.000 0.547 233 D N 2.082 122.500 120.400 0.031 0.000 2.499 233 D HA 0.108 4.749 4.640 0.000 0.000 0.225 233 D C 1.048 177.359 176.300 0.017 0.000 1.124 233 D CA -0.514 53.502 54.000 0.027 0.000 0.938 233 D CB 0.438 41.259 40.800 0.035 0.000 1.014 233 D HN 0.373 nan 8.370 nan 0.000 0.517 234 E N 0.995 121.202 120.200 0.012 0.000 2.265 234 E HA -0.131 4.219 4.350 0.000 0.000 0.196 234 E C 1.684 178.287 176.600 0.006 0.000 0.996 234 E CA 0.973 57.378 56.400 0.008 0.000 0.832 234 E CB -0.160 29.543 29.700 0.005 0.000 0.756 234 E HN 0.610 nan 8.360 nan 0.000 0.491 235 T N -1.606 112.952 114.554 0.006 0.000 3.113 235 T HA 0.036 4.386 4.350 0.000 0.000 0.263 235 T C 1.689 176.390 174.700 0.003 0.000 1.143 235 T CA 0.355 62.457 62.100 0.003 0.000 1.090 235 T CB 0.220 69.090 68.868 0.004 0.000 0.922 235 T HN -0.051 nan 8.240 nan 0.000 0.521 236 R N -0.482 120.021 120.500 0.005 0.000 2.225 236 R HA 0.425 4.765 4.340 0.000 0.000 0.194 236 R C 2.266 178.566 176.300 0.000 0.000 0.949 236 R CA 0.023 56.125 56.100 0.003 0.000 1.088 236 R CB -0.572 29.733 30.300 0.008 0.000 1.106 236 R HN 0.345 nan 8.270 nan 0.000 0.566 237 L N 1.425 122.650 121.223 0.004 0.000 1.973 237 L HA -0.189 4.151 4.340 0.000 0.000 0.208 237 L C 2.251 179.120 176.870 -0.002 0.000 1.073 237 L CA 1.628 56.470 54.840 0.003 0.000 0.746 237 L CB -0.346 41.718 42.059 0.009 0.000 0.891 237 L HN 0.219 nan 8.230 nan 0.000 0.433 238 Q N -0.263 119.537 119.800 0.001 0.000 2.118 238 Q HA -0.239 4.101 4.340 0.000 0.000 0.211 238 Q C -0.562 175.432 176.000 -0.010 0.000 0.998 238 Q CA 2.640 58.443 55.803 -0.000 0.000 0.872 238 Q CB -1.083 27.657 28.738 0.002 0.000 0.925 238 Q HN 0.520 nan 8.270 nan 0.000 0.414 239 P HA -0.130 nan 4.420 nan 0.000 0.217 239 P C 1.231 178.505 177.300 -0.044 0.000 1.151 239 P CA 1.364 64.450 63.100 -0.025 0.000 0.828 239 P CB -0.114 31.574 31.700 -0.019 0.000 0.788 240 T N 0.186 114.716 114.554 -0.038 0.000 2.788 240 T HA -0.037 4.313 4.350 0.000 0.000 0.268 240 T C 1.710 176.360 174.700 -0.083 0.000 1.044 240 T CA 0.905 62.973 62.100 -0.053 0.000 1.139 240 T CB -0.592 68.259 68.868 -0.029 0.000 0.867 240 T HN 0.043 nan 8.240 nan 0.000 0.454 241 L N 0.544 121.735 121.223 -0.054 0.000 2.599 241 L HA 0.305 4.645 4.340 0.000 0.000 0.230 241 L C 1.135 177.967 176.870 -0.064 0.000 1.141 241 L CA -0.537 54.279 54.840 -0.040 0.000 0.877 241 L CB -0.341 41.728 42.059 0.017 0.000 1.009 241 L HN 0.144 nan 8.230 nan 0.000 0.447 242 A N -0.786 121.969 122.820 -0.108 0.000 2.340 242 A HA 0.427 4.747 4.320 0.000 0.000 0.268 242 A C -0.298 177.136 177.584 -0.250 0.000 1.100 242 A CA -0.165 51.825 52.037 -0.078 0.000 0.803 242 A CB 0.279 19.256 19.000 -0.038 0.000 1.043 242 A HN 0.206 nan 8.150 nan 0.000 0.488 243 H N -0.116 118.955 119.070 0.001 0.000 2.869 243 H HA 0.355 4.911 4.556 0.000 0.000 0.342 243 H C -0.928 174.401 175.328 0.001 0.000 1.250 243 H CA -0.683 55.365 56.048 0.001 0.000 1.217 243 H CB 1.402 31.165 29.762 0.001 0.000 1.917 243 H HN 0.694 nan 8.280 nan 0.000 0.586 244 D N 0.000 120.483 120.400 0.139 0.000 6.856 244 D HA 0.000 4.640 4.640 0.000 0.000 0.175 244 D CA 0.000 54.043 54.000 0.071 0.000 0.868 244 D CB 0.000 40.830 40.800 0.049 0.000 0.688 244 D HN 0.000 nan 8.370 nan 0.000 0.683