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 2e6e_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDXXXXX XXXXXXXXHP DATA SEQUENCE VRAYPHPSXX XXPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LXXXXPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRLQ 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 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.357 55.300 0.095 0.000 0.988 1 M CB 0.000 32.668 32.600 0.114 0.000 1.302 2 R N 4.174 124.747 120.500 0.122 0.000 2.598 2 R HA 0.904 5.244 4.340 -0.000 0.000 0.279 2 R C -1.093 175.290 176.300 0.138 0.000 0.984 2 R CA -0.598 55.607 56.100 0.175 0.000 0.999 2 R CB 1.680 32.162 30.300 0.304 0.000 1.114 2 R HN 0.664 nan 8.270 nan 0.000 0.493 3 I N 2.374 123.015 120.570 0.119 0.000 2.610 3 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 3 I C -1.003 175.159 176.117 0.074 0.000 1.163 3 I CA -0.597 60.745 61.300 0.070 0.000 1.044 3 I CB 2.126 40.127 38.000 0.001 0.000 1.251 3 I HN 0.339 nan 8.210 nan 0.000 0.424 4 L N 6.887 128.153 121.223 0.073 0.000 2.275 4 L HA 0.656 4.996 4.340 -0.000 0.000 0.288 4 L C -0.993 175.848 176.870 -0.048 0.000 1.046 4 L CA -0.526 54.329 54.840 0.026 0.000 0.805 4 L CB 1.523 43.626 42.059 0.073 0.000 1.193 4 L HN 0.367 nan 8.230 nan 0.000 0.426 5 V N 4.144 123.976 119.914 -0.137 0.000 2.628 5 V HA 0.675 4.795 4.120 -0.000 0.000 0.306 5 V C 0.037 176.012 176.094 -0.199 0.000 1.045 5 V CA -0.315 61.872 62.300 -0.189 0.000 0.905 5 V CB 2.108 33.742 31.823 -0.316 0.000 0.997 5 V HN 0.902 nan 8.190 nan 0.000 0.436 6 T N 3.151 117.603 114.554 -0.170 0.000 2.671 6 T HA 0.593 4.943 4.350 -0.000 0.000 0.300 6 T C -1.361 173.249 174.700 -0.152 0.000 1.238 6 T CA -0.131 61.877 62.100 -0.153 0.000 1.020 6 T CB 1.897 70.732 68.868 -0.056 0.000 1.503 6 T HN 1.095 nan 8.240 nan 0.000 0.497 7 N N -0.695 117.932 118.700 -0.122 0.000 3.378 7 N HA 0.403 5.143 4.740 -0.000 0.000 0.294 7 N C -0.913 174.561 175.510 -0.059 0.000 1.544 7 N CA -0.732 52.258 53.050 -0.100 0.000 0.872 7 N CB 0.755 39.147 38.487 -0.159 0.000 1.670 7 N HN 0.340 nan 8.380 nan 0.000 0.551 8 D N -0.998 119.374 120.400 -0.047 0.000 2.422 8 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 8 D C -0.005 176.283 176.300 -0.021 0.000 1.047 8 D CA 0.640 54.625 54.000 -0.025 0.000 0.885 8 D CB 0.112 40.900 40.800 -0.019 0.000 1.035 8 D HN 0.427 nan 8.370 nan 0.000 0.502 9 D N 0.486 120.867 120.400 -0.031 0.000 2.339 9 D HA 0.274 4.914 4.640 -0.000 0.000 0.217 9 D C 1.134 177.427 176.300 -0.011 0.000 1.050 9 D CA 0.369 54.363 54.000 -0.010 0.000 0.856 9 D CB 1.183 41.984 40.800 0.001 0.000 0.922 9 D HN 0.170 nan 8.370 nan 0.000 0.518 10 G N 1.486 110.257 108.800 -0.049 0.000 2.663 10 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.686 10 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.686 10 G C 0.306 175.121 174.900 -0.141 0.000 1.288 10 G CA -0.468 44.592 45.100 -0.067 0.000 0.836 10 G HN 0.214 nan 8.290 nan 0.000 0.584 11 I N 0.013 120.440 120.570 -0.239 0.000 3.083 11 I HA 0.025 4.194 4.170 -0.000 0.000 0.273 11 I C 1.612 177.590 176.117 -0.231 0.000 1.297 11 I CA 0.937 62.035 61.300 -0.337 0.000 1.452 11 I CB -0.068 37.601 38.000 -0.552 0.000 1.078 11 I HN 0.522 nan 8.210 nan 0.000 0.484 12 Y N -0.640 119.724 120.300 0.107 0.000 2.457 12 Y HA 0.213 4.763 4.550 -0.000 0.000 0.263 12 Y C 1.509 177.499 175.900 0.149 0.000 1.164 12 Y CA -0.277 57.921 58.100 0.164 0.000 1.274 12 Y CB -0.249 38.274 38.460 0.104 0.000 1.097 12 Y HN -0.046 nan 8.280 nan 0.000 0.523 13 S N 1.480 117.278 115.700 0.165 0.000 2.549 13 S HA 0.066 4.536 4.470 -0.000 0.000 0.283 13 S C -1.631 173.000 174.600 0.052 0.000 1.320 13 S CA -1.093 57.150 58.200 0.073 0.000 1.058 13 S CB 0.955 64.135 63.200 -0.034 0.000 0.882 13 S HN 0.034 nan 8.310 nan 0.000 0.498 14 P HA 0.131 nan 4.420 nan 0.000 0.224 14 P C 1.509 178.466 177.300 -0.571 0.000 1.157 14 P CA 0.604 63.656 63.100 -0.080 0.000 0.799 14 P CB -0.142 31.569 31.700 0.020 0.000 0.809 15 G N 0.518 108.907 108.800 -0.685 0.000 2.442 15 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 15 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 15 G C 1.438 175.981 174.900 -0.594 0.000 1.141 15 G CA 0.574 45.115 45.100 -0.933 0.000 0.763 15 G HN 0.228 nan 8.290 nan 0.000 0.554 16 L N -0.652 120.271 121.223 -0.500 0.000 2.017 16 L HA 0.063 4.402 4.340 -0.000 0.000 0.208 16 L C 2.477 178.864 176.870 -0.805 0.000 1.073 16 L CA 1.620 56.067 54.840 -0.654 0.000 0.745 16 L CB -0.563 41.012 42.059 -0.807 0.000 0.894 16 L HN 0.405 nan 8.230 nan 0.000 0.432 17 W N -0.789 120.321 121.300 -0.317 0.000 2.518 17 W HA 0.111 4.771 4.660 -0.000 0.000 0.273 17 W C 2.453 178.815 176.519 -0.262 0.000 1.247 17 W CA 0.848 58.015 57.345 -0.296 0.000 1.288 17 W CB -0.581 28.775 29.460 -0.173 0.000 1.107 17 W HN 0.250 nan 8.180 nan 0.000 0.586 18 A N 0.611 123.306 122.820 -0.209 0.000 1.845 18 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 18 A C 2.016 179.507 177.584 -0.155 0.000 1.195 18 A CA 1.413 53.361 52.037 -0.149 0.000 0.616 18 A CB -1.151 17.680 19.000 -0.282 0.000 0.832 18 A HN 0.232 nan 8.150 nan 0.000 0.443 19 L N -0.307 120.749 121.223 -0.278 0.000 2.043 19 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 19 L C 2.688 179.375 176.870 -0.305 0.000 1.075 19 L CA 2.682 57.321 54.840 -0.335 0.000 0.752 19 L CB -1.276 40.541 42.059 -0.403 0.000 0.891 19 L HN 0.438 nan 8.230 nan 0.000 0.432 20 A N -0.700 121.895 122.820 -0.375 0.000 1.873 20 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 20 A C 2.197 179.682 177.584 -0.165 0.000 1.186 20 A CA 1.385 53.166 52.037 -0.426 0.000 0.616 20 A CB -0.620 17.869 19.000 -0.851 0.000 0.823 20 A HN 0.536 nan 8.150 nan 0.000 0.442 21 E N 0.691 120.889 120.200 -0.003 0.000 2.085 21 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 21 E C 2.171 178.875 176.600 0.174 0.000 0.994 21 E CA 1.508 58.074 56.400 0.277 0.000 0.801 21 E CB -0.388 29.464 29.700 0.253 0.000 0.743 21 E HN 0.448 nan 8.360 nan 0.000 0.453 22 A N 1.220 124.090 122.820 0.083 0.000 1.902 22 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 22 A C 2.450 180.150 177.584 0.192 0.000 1.181 22 A CA 2.306 54.410 52.037 0.112 0.000 0.623 22 A CB -0.735 18.287 19.000 0.037 0.000 0.818 22 A HN 0.375 nan 8.150 nan 0.000 0.443 23 A N 0.285 123.155 122.820 0.084 0.000 1.969 23 A HA -0.042 4.277 4.320 -0.000 0.000 0.218 23 A C 2.397 180.105 177.584 0.207 0.000 1.169 23 A CA 2.028 54.132 52.037 0.111 0.000 0.635 23 A CB -0.883 18.086 19.000 -0.053 0.000 0.810 23 A HN 1.010 nan 8.150 nan 0.000 0.445 24 S N -0.815 114.996 115.700 0.186 0.000 2.474 24 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 24 S C 1.367 176.031 174.600 0.107 0.000 0.997 24 S CA 0.926 59.221 58.200 0.159 0.000 0.949 24 S CB -0.264 63.080 63.200 0.240 0.000 0.766 24 S HN 0.528 nan 8.310 nan 0.000 0.517 25 Q N -0.295 119.582 119.800 0.128 0.000 2.431 25 Q HA 0.272 4.612 4.340 -0.000 0.000 0.210 25 Q C -0.098 175.735 176.000 -0.277 0.000 0.958 25 Q CA 0.399 56.162 55.803 -0.067 0.000 0.957 25 Q CB -0.280 28.390 28.738 -0.113 0.000 1.007 25 Q HN 0.779 nan 8.270 nan 0.000 0.511 26 F N -1.932 118.025 119.950 0.011 0.000 2.912 26 F HA 0.342 4.868 4.527 -0.000 0.000 0.357 26 F C 1.015 176.823 175.800 0.014 0.000 1.003 26 F CA 0.086 58.097 58.000 0.019 0.000 1.132 26 F CB 1.368 40.388 39.000 0.033 0.000 1.055 26 F HN 0.000 nan 8.300 nan 0.000 0.572 27 G N -0.055 108.844 108.800 0.165 0.000 2.430 27 G HA2 0.228 4.188 3.960 -0.000 0.000 0.300 27 G HA3 0.228 4.188 3.960 -0.000 0.000 0.300 27 G C -1.726 173.167 174.900 -0.012 0.000 1.330 27 G CA -0.843 44.303 45.100 0.077 0.000 0.813 27 G HN -0.137 nan 8.290 nan 0.000 0.487 28 E N 0.078 120.230 120.200 -0.079 0.000 2.166 28 E HA 0.403 4.753 4.350 -0.000 0.000 0.279 28 E C -0.221 176.024 176.600 -0.592 0.000 1.095 28 E CA -0.226 56.009 56.400 -0.276 0.000 0.888 28 E CB 0.982 30.549 29.700 -0.222 0.000 1.041 28 E HN 0.222 nan 8.360 nan 0.000 0.414 29 V N 5.978 125.595 119.914 -0.494 0.000 2.498 29 V HA 0.259 4.379 4.120 -0.000 0.000 0.279 29 V C -0.422 175.238 176.094 -0.725 0.000 1.048 29 V CA -0.097 61.931 62.300 -0.454 0.000 0.967 29 V CB 0.389 32.180 31.823 -0.054 0.000 0.988 29 V HN 0.463 nan 8.190 nan 0.000 0.473 30 F N 3.254 123.039 119.950 -0.276 0.000 2.551 30 F HA 0.685 5.212 4.527 -0.000 0.000 0.316 30 F C -0.096 175.312 175.800 -0.653 0.000 1.089 30 F CA -0.954 56.621 58.000 -0.709 0.000 0.915 30 F CB 1.943 40.111 39.000 -1.387 0.000 1.186 30 F HN 0.125 nan 8.300 nan 0.000 0.456 31 V N 2.141 121.839 119.914 -0.361 0.000 2.495 31 V HA 0.855 4.974 4.120 -0.000 0.000 0.298 31 V C -0.630 175.478 176.094 0.022 0.000 1.031 31 V CA -0.852 61.316 62.300 -0.220 0.000 0.871 31 V CB 1.653 33.313 31.823 -0.271 0.000 0.988 31 V HN 0.905 nan 8.190 nan 0.000 0.432 32 A N 3.855 126.687 122.820 0.020 0.000 2.522 32 A HA 0.903 5.223 4.320 -0.000 0.000 0.285 32 A C -0.297 177.301 177.584 0.024 0.000 1.198 32 A CA -0.079 52.048 52.037 0.150 0.000 0.742 32 A CB 1.066 20.201 19.000 0.226 0.000 1.176 32 A HN 1.264 nan 8.150 nan 0.000 0.444 33 A N 3.855 126.674 122.820 -0.001 0.000 2.354 33 A HA 1.039 5.359 4.320 -0.000 0.000 0.321 33 A C -3.007 174.573 177.584 -0.006 0.000 1.125 33 A CA -1.906 50.095 52.037 -0.061 0.000 0.799 33 A CB 1.541 20.441 19.000 -0.167 0.000 1.293 33 A HN 0.509 nan 8.150 nan 0.000 0.452 34 P HA 0.532 nan 4.420 nan 0.000 0.285 34 P C -1.564 175.749 177.300 0.022 0.000 1.280 34 P CA -0.194 62.924 63.100 0.029 0.000 0.862 34 P CB 1.729 33.448 31.700 0.032 0.000 1.153 50 P HA 0.529 nan 4.420 nan 0.000 0.288 50 P C -0.707 176.592 177.300 -0.002 0.000 1.267 50 P CA -0.610 62.456 63.100 -0.056 0.000 0.815 50 P CB 2.044 33.742 31.700 -0.004 0.000 0.989 51 V N 2.969 122.849 119.914 -0.057 0.000 2.769 51 V HA 0.546 4.666 4.120 -0.000 0.000 0.312 51 V C 0.260 176.330 176.094 -0.040 0.000 1.061 51 V CA -0.811 61.484 62.300 -0.008 0.000 0.931 51 V CB 2.022 33.822 31.823 -0.038 0.000 1.010 51 V HN 0.578 nan 8.190 nan 0.000 0.433 52 R N 1.815 122.304 120.500 -0.019 0.000 2.686 52 R HA 0.884 5.224 4.340 -0.000 0.000 0.286 52 R C -0.926 175.266 176.300 -0.179 0.000 0.969 52 R CA -0.575 55.448 56.100 -0.128 0.000 0.898 52 R CB 2.389 32.648 30.300 -0.067 0.000 1.183 52 R HN 0.869 nan 8.270 nan 0.000 0.456 53 A N 2.183 124.772 122.820 -0.385 0.000 2.475 53 A HA 0.740 5.060 4.320 -0.000 0.000 0.301 53 A C -1.772 175.575 177.584 -0.395 0.000 1.059 53 A CA -0.629 51.299 52.037 -0.181 0.000 0.710 53 A CB 1.187 20.185 19.000 -0.004 0.000 1.288 53 A HN 0.653 nan 8.150 nan 0.000 0.408 54 Y N 1.362 121.842 120.300 0.298 0.000 2.386 54 Y HA 0.484 5.034 4.550 -0.000 0.000 0.334 54 Y C -2.320 173.563 175.900 -0.028 0.000 1.002 54 Y CA -2.473 55.729 58.100 0.170 0.000 1.068 54 Y CB 1.975 40.504 38.460 0.115 0.000 1.203 54 Y HN 0.501 nan 8.280 nan 0.000 0.443 55 P HA -0.062 nan 4.420 nan 0.000 0.265 55 P C -0.714 176.518 177.300 -0.113 0.000 1.187 55 P CA 0.876 63.601 63.100 -0.624 0.000 0.766 55 P CB 1.060 32.504 31.700 -0.427 0.000 0.820 56 H N 3.326 122.305 119.070 -0.150 0.000 2.768 56 H HA 0.430 4.986 4.556 -0.000 0.000 0.371 56 H C -2.479 172.871 175.328 0.036 0.000 1.151 56 H CA -2.088 53.957 56.048 -0.004 0.000 1.165 56 H CB 2.513 32.297 29.762 0.036 0.000 1.722 56 H HN 0.280 nan 8.280 nan 0.000 0.543 57 P HA 0.092 nan 4.420 nan 0.000 0.278 57 P C -0.152 177.220 177.300 0.120 0.000 1.238 57 P CA -0.401 62.722 63.100 0.037 0.000 0.794 57 P CB 1.482 33.142 31.700 -0.067 0.000 0.955 64 H N 0.534 119.311 119.070 -0.489 0.000 2.556 64 H HA 0.639 5.195 4.556 -0.000 0.000 0.310 64 H C -1.041 174.051 175.328 -0.394 0.000 1.057 64 H CA -0.197 55.641 56.048 -0.351 0.000 1.264 64 H CB 0.220 29.892 29.762 -0.150 0.000 1.404 64 H HN 0.165 nan 8.280 nan 0.000 0.462 65 F N 5.586 125.322 119.950 -0.357 0.000 2.469 65 F HA 0.425 4.952 4.527 -0.000 0.000 0.332 65 F C -2.130 173.501 175.800 -0.282 0.000 1.103 65 F CA -3.046 54.828 58.000 -0.210 0.000 0.979 65 F CB 1.036 40.040 39.000 0.008 0.000 1.137 65 F HN 0.493 nan 8.300 nan 0.000 0.463 66 P HA 0.404 nan 4.420 nan 0.000 0.271 66 P C -1.074 176.450 177.300 0.373 0.000 1.216 66 P CA -0.092 63.178 63.100 0.285 0.000 0.776 66 P CB 0.957 33.003 31.700 0.575 0.000 0.881 67 A N 2.486 125.518 122.820 0.354 0.000 2.572 67 A HA 0.739 5.059 4.320 -0.000 0.000 0.295 67 A C -1.901 175.843 177.584 0.266 0.000 1.072 67 A CA -0.394 51.883 52.037 0.399 0.000 0.691 67 A CB 1.081 20.319 19.000 0.395 0.000 1.291 67 A HN 0.399 nan 8.150 nan 0.000 0.404 68 Y N 0.124 120.619 120.300 0.325 0.000 2.512 68 Y HA 0.656 5.206 4.550 -0.000 0.000 0.348 68 Y C 0.330 176.326 175.900 0.161 0.000 0.990 68 Y CA -0.483 57.764 58.100 0.246 0.000 1.033 68 Y CB 2.085 40.666 38.460 0.202 0.000 1.259 68 Y HN 0.766 nan 8.280 nan 0.000 0.461 69 R N 2.369 123.038 120.500 0.281 0.000 2.393 69 R HA 0.775 5.115 4.340 -0.000 0.000 0.310 69 R C -1.979 174.473 176.300 0.252 0.000 0.968 69 R CA -0.558 55.648 56.100 0.175 0.000 0.867 69 R CB 1.091 31.488 30.300 0.161 0.000 1.124 69 R HN 0.565 nan 8.270 nan 0.000 0.450 70 V N 4.809 124.827 119.914 0.174 0.000 2.540 70 V HA 0.401 4.521 4.120 -0.000 0.000 0.302 70 V C 0.003 176.186 176.094 0.149 0.000 1.035 70 V CA -0.917 61.475 62.300 0.155 0.000 0.873 70 V CB 1.716 33.603 31.823 0.107 0.000 0.992 70 V HN 0.718 nan 8.190 nan 0.000 0.428 71 R N 2.706 123.308 120.500 0.170 0.000 2.593 71 R HA 0.596 4.935 4.340 -0.000 0.000 0.282 71 R C 0.315 176.688 176.300 0.122 0.000 1.300 71 R CA 0.449 56.644 56.100 0.159 0.000 1.221 71 R CB 0.320 30.745 30.300 0.208 0.000 1.157 71 R HN 1.073 nan 8.270 nan 0.000 0.555 72 G N 0.027 108.889 108.800 0.103 0.000 2.340 72 G HA2 0.096 4.055 3.960 -0.000 0.000 0.299 72 G HA3 0.096 4.055 3.960 -0.000 0.000 0.299 72 G C -0.772 174.175 174.900 0.079 0.000 1.291 72 G CA -0.595 44.567 45.100 0.104 0.000 0.841 72 G HN 0.320 nan 8.290 nan 0.000 0.500 73 T N -1.169 113.432 114.554 0.079 0.000 2.828 73 T HA 0.497 4.847 4.350 -0.000 0.000 0.290 73 T C -1.566 173.172 174.700 0.063 0.000 1.019 73 T CA -0.876 61.259 62.100 0.058 0.000 1.031 73 T CB 1.799 70.697 68.868 0.050 0.000 1.001 73 T HN 0.126 nan 8.240 nan 0.000 0.531 74 P HA -0.007 nan 4.420 nan 0.000 0.218 74 P C 1.530 178.870 177.300 0.066 0.000 1.148 74 P CA 1.320 64.447 63.100 0.045 0.000 0.822 74 P CB -0.254 31.464 31.700 0.030 0.000 0.784 75 A N -0.372 122.493 122.820 0.075 0.000 1.929 75 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 75 A C 1.968 179.628 177.584 0.127 0.000 1.176 75 A CA 1.655 53.750 52.037 0.097 0.000 0.628 75 A CB -1.202 17.847 19.000 0.081 0.000 0.816 75 A HN 0.073 nan 8.150 nan 0.000 0.444 76 D N -0.123 120.349 120.400 0.121 0.000 2.104 76 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 76 D C 2.042 178.399 176.300 0.095 0.000 0.994 76 D CA 1.518 55.593 54.000 0.124 0.000 0.830 76 D CB -0.649 40.237 40.800 0.142 0.000 0.959 76 D HN 0.436 nan 8.370 nan 0.000 0.452 77 C N 0.429 119.781 119.300 0.087 0.000 2.413 77 C HA -0.096 4.364 4.460 -0.000 0.000 0.276 77 C C 2.977 178.020 174.990 0.089 0.000 1.248 77 C CA 0.256 59.321 59.018 0.078 0.000 1.742 77 C CB -0.847 26.931 27.740 0.064 0.000 2.017 77 C HN 0.175 nan 8.230 nan 0.000 0.481 78 V N 1.176 121.156 119.914 0.109 0.000 2.307 78 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 78 V C 2.699 178.873 176.094 0.134 0.000 1.045 78 V CA 2.192 64.573 62.300 0.135 0.000 1.024 78 V CB -1.257 30.671 31.823 0.176 0.000 0.651 78 V HN 0.591 nan 8.190 nan 0.000 0.449 79 A N -0.265 122.672 122.820 0.195 0.000 1.902 79 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 79 A C 2.259 179.826 177.584 -0.029 0.000 1.181 79 A CA 1.701 53.823 52.037 0.143 0.000 0.623 79 A CB -0.551 18.616 19.000 0.278 0.000 0.818 79 A HN 0.394 nan 8.150 nan 0.000 0.443 80 L N -0.135 121.088 121.223 0.001 0.000 2.056 80 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 80 L C 2.414 179.244 176.870 -0.065 0.000 1.078 80 L CA 2.347 57.155 54.840 -0.053 0.000 0.749 80 L CB -1.641 40.387 42.059 -0.052 0.000 0.901 80 L HN 0.406 nan 8.230 nan 0.000 0.433 81 G N -0.057 108.754 108.800 0.018 0.000 2.422 81 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.218 81 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.218 81 G C 1.688 176.639 174.900 0.085 0.000 1.146 81 G CA 0.747 45.929 45.100 0.137 0.000 0.769 81 G HN 0.414 nan 8.290 nan 0.000 0.547 82 L N -0.572 120.632 121.223 -0.032 0.000 2.141 82 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 82 L C 2.587 179.346 176.870 -0.187 0.000 1.094 82 L CA 1.290 56.054 54.840 -0.127 0.000 0.763 82 L CB -0.458 41.416 42.059 -0.308 0.000 0.908 82 L HN 0.290 nan 8.230 nan 0.000 0.437 83 H N -0.215 118.696 119.070 -0.266 0.000 2.389 83 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 83 H C 1.879 177.020 175.328 -0.312 0.000 1.081 83 H CA 1.415 57.302 56.048 -0.269 0.000 1.345 83 H CB 0.297 29.911 29.762 -0.247 0.000 1.393 83 H HN 0.011 nan 8.280 nan 0.000 0.520 84 L N -0.600 120.368 121.223 -0.424 0.000 2.004 84 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 84 L C 1.666 178.116 176.870 -0.700 0.000 1.089 84 L CA 1.424 55.855 54.840 -0.681 0.000 0.756 84 L CB -1.212 40.192 42.059 -1.091 0.000 0.900 84 L HN 0.243 nan 8.230 nan 0.000 0.440 85 F N 0.628 120.346 119.950 -0.387 0.000 2.754 85 F HA 0.171 4.698 4.527 -0.000 0.000 0.298 85 F C 1.800 177.321 175.800 -0.464 0.000 1.234 85 F CA 0.308 57.947 58.000 -0.602 0.000 1.460 85 F CB -1.582 36.938 39.000 -0.800 0.000 1.120 85 F HN 0.266 nan 8.300 nan 0.000 0.592 86 G N 1.541 110.176 108.800 -0.274 0.000 2.578 86 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.313 86 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.313 86 G C -2.079 172.747 174.900 -0.124 0.000 1.324 86 G CA -0.484 44.485 45.100 -0.219 0.000 0.955 86 G HN 0.238 nan 8.290 nan 0.000 0.541 87 P HA 0.219 nan 4.420 nan 0.000 0.238 87 P C 0.232 177.545 177.300 0.022 0.000 1.090 87 P CA 1.158 64.238 63.100 -0.034 0.000 0.944 87 P CB -0.371 31.318 31.700 -0.019 0.000 0.881 88 V N 0.879 120.808 119.914 0.027 0.000 2.919 88 V HA 0.492 4.612 4.120 -0.000 0.000 0.316 88 V C 0.455 176.579 176.094 0.050 0.000 1.077 88 V CA -0.482 61.867 62.300 0.082 0.000 0.977 88 V CB 2.381 34.269 31.823 0.108 0.000 1.039 88 V HN 0.157 nan 8.190 nan 0.000 0.441 89 D N 1.614 122.051 120.400 0.062 0.000 2.423 89 D HA 0.288 4.928 4.640 -0.000 0.000 0.212 89 D C -0.007 176.296 176.300 0.004 0.000 1.060 89 D CA 0.684 54.704 54.000 0.033 0.000 0.872 89 D CB 1.331 42.163 40.800 0.053 0.000 1.012 89 D HN 0.478 nan 8.370 nan 0.000 0.503 90 L N 0.798 122.034 121.223 0.022 0.000 2.455 90 L HA 0.425 4.765 4.340 -0.000 0.000 0.264 90 L C -1.649 175.234 176.870 0.022 0.000 0.968 90 L CA -0.776 54.062 54.840 -0.004 0.000 0.827 90 L CB 2.520 44.599 42.059 0.032 0.000 1.317 90 L HN -0.340 nan 8.230 nan 0.000 0.407 91 V N 5.812 125.736 119.914 0.017 0.000 2.459 91 V HA 0.579 4.699 4.120 -0.000 0.000 0.295 91 V C -0.286 175.855 176.094 0.078 0.000 1.029 91 V CA -0.440 61.889 62.300 0.048 0.000 0.874 91 V CB 1.639 33.504 31.823 0.069 0.000 0.985 91 V HN 0.640 nan 8.190 nan 0.000 0.438 92 L N 3.505 124.767 121.223 0.065 0.000 2.381 92 L HA 0.717 5.057 4.340 -0.000 0.000 0.268 92 L C -0.283 176.624 176.870 0.062 0.000 0.997 92 L CA -0.378 54.532 54.840 0.117 0.000 0.818 92 L CB 2.250 44.337 42.059 0.047 0.000 1.310 92 L HN 0.626 nan 8.230 nan 0.000 0.416 93 S N 0.993 116.767 115.700 0.124 0.000 2.594 93 S HA 0.928 5.398 4.470 -0.000 0.000 0.296 93 S C -0.303 174.345 174.600 0.081 0.000 1.124 93 S CA 0.305 58.536 58.200 0.052 0.000 1.011 93 S CB 1.529 64.760 63.200 0.052 0.000 1.016 93 S HN 1.083 nan 8.310 nan 0.000 0.485 94 G N 2.081 110.868 108.800 -0.023 0.000 2.293 94 G HA2 0.059 4.019 3.960 -0.000 0.000 0.282 94 G HA3 0.059 4.019 3.960 -0.000 0.000 0.282 94 G C -1.401 173.405 174.900 -0.156 0.000 1.299 94 G CA -0.305 44.783 45.100 -0.020 0.000 1.018 94 G HN 1.131 nan 8.290 nan 0.000 0.478 95 V N 1.513 121.334 119.914 -0.155 0.000 2.455 95 V HA 0.314 4.434 4.120 -0.000 0.000 0.273 95 V C 0.483 176.597 176.094 0.033 0.000 1.045 95 V CA -0.347 61.968 62.300 0.024 0.000 0.976 95 V CB 0.674 32.582 31.823 0.142 0.000 0.993 95 V HN 0.590 nan 8.190 nan 0.000 0.475 96 N N 4.396 123.137 118.700 0.068 0.000 2.514 96 N HA 0.375 5.114 4.740 -0.000 0.000 0.277 96 N C -0.400 175.164 175.510 0.090 0.000 1.126 96 N CA -0.533 52.545 53.050 0.048 0.000 0.978 96 N CB 0.850 39.347 38.487 0.018 0.000 1.106 96 N HN 0.585 nan 8.380 nan 0.000 0.461 97 L N 2.329 123.604 121.223 0.087 0.000 2.384 97 L HA 0.421 4.761 4.340 -0.000 0.000 0.258 97 L C 0.707 177.603 176.870 0.044 0.000 1.266 97 L CA -0.346 54.555 54.840 0.100 0.000 1.162 97 L CB -1.096 41.029 42.059 0.110 0.000 1.375 97 L HN 0.741 nan 8.230 nan 0.000 0.420 98 G N 0.091 108.905 108.800 0.024 0.000 2.376 98 G HA2 0.184 4.144 3.960 -0.000 0.000 0.302 98 G HA3 0.184 4.144 3.960 -0.000 0.000 0.302 98 G C -0.687 174.193 174.900 -0.032 0.000 1.586 98 G CA -0.385 44.709 45.100 -0.010 0.000 0.907 98 G HN 0.316 nan 8.290 nan 0.000 0.655 99 S N -0.623 115.045 115.700 -0.053 0.000 2.596 99 S HA 0.548 5.018 4.470 -0.000 0.000 0.260 99 S C 0.291 174.824 174.600 -0.111 0.000 1.336 99 S CA 0.069 58.223 58.200 -0.076 0.000 0.993 99 S CB 1.414 64.566 63.200 -0.081 0.000 0.923 99 S HN 0.760 nan 8.310 nan 0.000 0.567 100 N N 0.110 118.732 118.700 -0.130 0.000 2.700 100 N HA 0.379 5.119 4.740 -0.000 0.000 0.242 100 N C -1.716 173.690 175.510 -0.174 0.000 1.541 100 N CA -0.083 52.863 53.050 -0.173 0.000 0.764 100 N CB 0.426 38.834 38.487 -0.132 0.000 1.319 100 N HN 0.546 nan 8.380 nan 0.000 0.518 101 L N -0.021 121.078 121.223 -0.207 0.000 2.354 101 L HA 0.791 5.131 4.340 -0.000 0.000 0.269 101 L C 1.343 178.071 176.870 -0.237 0.000 1.005 101 L CA -0.681 54.057 54.840 -0.171 0.000 0.819 101 L CB 1.661 43.653 42.059 -0.112 0.000 1.311 101 L HN 0.402 nan 8.230 nan 0.000 0.423 102 G N 1.539 110.266 108.800 -0.122 0.000 2.591 102 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.298 102 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.298 102 G C 0.702 175.516 174.900 -0.143 0.000 1.195 102 G CA 1.092 46.155 45.100 -0.062 0.000 0.989 102 G HN 1.131 nan 8.290 nan 0.000 0.551 103 H N 0.428 119.487 119.070 -0.018 0.000 2.489 103 H HA 0.180 4.736 4.556 -0.000 0.000 0.295 103 H C 2.117 176.999 175.328 -0.744 0.000 1.082 103 H CA 1.944 57.825 56.048 -0.279 0.000 1.295 103 H CB -0.423 29.254 29.762 -0.141 0.000 1.380 103 H HN 0.712 nan 8.280 nan 0.000 0.548 104 E N 0.876 120.522 120.200 -0.923 0.000 2.160 104 E HA -0.131 4.218 4.350 -0.000 0.000 0.195 104 E C 2.190 178.367 176.600 -0.706 0.000 0.991 104 E CA 1.422 57.313 56.400 -0.848 0.000 0.810 104 E CB -0.192 29.121 29.700 -0.646 0.000 0.742 104 E HN 0.859 nan 8.360 nan 0.000 0.466 105 I N -0.690 119.623 120.570 -0.429 0.000 2.614 105 I HA -0.111 4.059 4.170 -0.000 0.000 0.258 105 I C 1.876 177.958 176.117 -0.059 0.000 1.189 105 I CA 0.774 61.950 61.300 -0.208 0.000 1.462 105 I CB -0.511 37.440 38.000 -0.083 0.000 1.092 105 I HN 0.192 nan 8.210 nan 0.000 0.442 106 W N 2.880 124.211 121.300 0.052 0.000 3.256 106 W HA 0.178 4.838 4.660 -0.000 0.000 0.269 106 W C 0.380 176.990 176.519 0.153 0.000 1.310 106 W CA -0.068 57.331 57.345 0.090 0.000 1.673 106 W CB -1.211 28.309 29.460 0.099 0.000 1.115 106 W HN 0.429 nan 8.180 nan 0.000 0.686 107 H N -0.578 118.462 119.070 -0.049 0.000 2.597 107 H HA 0.461 5.017 4.556 -0.000 0.000 0.225 107 H C -1.532 173.751 175.328 -0.074 0.000 1.422 107 H CA -0.310 55.731 56.048 -0.012 0.000 1.335 107 H CB 0.153 29.872 29.762 -0.071 0.000 1.783 107 H HN -0.096 nan 8.280 nan 0.000 0.513 108 S N 0.010 115.624 115.700 -0.143 0.000 2.547 108 S HA 0.502 4.972 4.470 -0.000 0.000 0.281 108 S C 1.184 175.754 174.600 -0.051 0.000 1.118 108 S CA 0.074 58.178 58.200 -0.161 0.000 0.947 108 S CB 1.435 64.504 63.200 -0.218 0.000 1.053 108 S HN 0.591 nan 8.310 nan 0.000 0.482 109 G N 2.486 111.264 108.800 -0.036 0.000 2.418 109 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 109 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 109 G C 1.183 176.082 174.900 -0.002 0.000 1.158 109 G CA 1.618 46.715 45.100 -0.005 0.000 0.771 109 G HN 0.728 nan 8.290 nan 0.000 0.545 110 T N 1.433 115.978 114.554 -0.016 0.000 2.652 110 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 110 T C 2.702 177.406 174.700 0.008 0.000 1.039 110 T CA 2.279 64.378 62.100 -0.002 0.000 1.153 110 T CB -0.716 68.148 68.868 -0.007 0.000 0.863 110 T HN 0.319 nan 8.240 nan 0.000 0.428 111 V N 1.393 121.300 119.914 -0.011 0.000 2.392 111 V HA -0.088 4.032 4.120 -0.000 0.000 0.249 111 V C 2.759 178.866 176.094 0.021 0.000 1.059 111 V CA 1.454 63.754 62.300 -0.000 0.000 1.051 111 V CB -1.777 30.035 31.823 -0.018 0.000 0.658 111 V HN 0.468 nan 8.190 nan 0.000 0.455 112 A N 1.014 123.848 122.820 0.022 0.000 1.892 112 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 112 A C 2.536 180.147 177.584 0.045 0.000 1.188 112 A CA 2.989 55.048 52.037 0.037 0.000 0.631 112 A CB -1.216 17.807 19.000 0.038 0.000 0.822 112 A HN 0.963 nan 8.150 nan 0.000 0.447 113 A N -0.244 122.604 122.820 0.046 0.000 1.858 113 A HA 0.145 4.465 4.320 -0.000 0.000 0.216 113 A C 2.570 180.199 177.584 0.076 0.000 1.190 113 A CA 2.366 54.440 52.037 0.062 0.000 0.617 113 A CB -1.237 17.793 19.000 0.051 0.000 0.827 113 A HN 1.197 nan 8.150 nan 0.000 0.443 114 A N -0.358 122.503 122.820 0.068 0.000 1.892 114 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 114 A C 2.152 179.792 177.584 0.094 0.000 1.188 114 A CA 2.226 54.313 52.037 0.083 0.000 0.631 114 A CB -0.553 18.491 19.000 0.072 0.000 0.822 114 A HN 0.549 nan 8.150 nan 0.000 0.447 115 K N -1.148 119.294 120.400 0.069 0.000 2.103 115 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 115 K C 2.307 178.954 176.600 0.079 0.000 1.048 115 K CA 1.755 58.083 56.287 0.069 0.000 0.930 115 K CB -0.097 32.425 32.500 0.037 0.000 0.716 115 K HN 0.506 nan 8.250 nan 0.000 0.444 116 Q N -0.201 119.634 119.800 0.058 0.000 2.119 116 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 116 Q C 1.780 177.831 176.000 0.085 0.000 0.972 116 Q CA 1.983 57.791 55.803 0.009 0.000 0.847 116 Q CB -0.472 28.313 28.738 0.077 0.000 0.903 116 Q HN 0.394 nan 8.270 nan 0.000 0.433 117 G N -0.902 108.007 108.800 0.181 0.000 2.402 117 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 117 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 117 G C 1.288 176.286 174.900 0.164 0.000 1.162 117 G CA 0.785 46.021 45.100 0.227 0.000 0.777 117 G HN 0.500 nan 8.290 nan 0.000 0.539 118 Y N 0.316 120.626 120.300 0.016 0.000 2.224 118 Y HA -0.018 4.532 4.550 -0.000 0.000 0.289 118 Y C 2.485 178.371 175.900 -0.024 0.000 1.146 118 Y CA 0.879 58.971 58.100 -0.015 0.000 1.182 118 Y CB -0.074 38.373 38.460 -0.023 0.000 0.983 118 Y HN 0.110 nan 8.280 nan 0.000 0.524 119 L N -0.883 120.357 121.223 0.027 0.000 2.131 119 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 119 L C 1.726 178.475 176.870 -0.202 0.000 1.092 119 L CA 1.670 56.434 54.840 -0.127 0.000 0.759 119 L CB -1.077 40.833 42.059 -0.249 0.000 0.903 119 L HN 0.194 nan 8.230 nan 0.000 0.435 120 F N -0.450 119.471 119.950 -0.048 0.000 2.748 120 F HA 0.251 4.778 4.527 -0.000 0.000 0.299 120 F C 1.945 177.677 175.800 -0.113 0.000 1.154 120 F CA 0.634 58.599 58.000 -0.059 0.000 1.446 120 F CB -0.406 38.577 39.000 -0.029 0.000 1.112 120 F HN 0.207 nan 8.300 nan 0.000 0.584 121 G N -0.153 108.606 108.800 -0.068 0.000 2.184 121 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.206 121 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.206 121 G C 0.218 174.996 174.900 -0.204 0.000 0.995 121 G CA 0.005 44.991 45.100 -0.190 0.000 0.651 121 G HN 0.237 nan 8.290 nan 0.000 0.511 122 L N 0.468 121.606 121.223 -0.142 0.000 2.376 122 L HA 0.778 5.118 4.340 -0.000 0.000 0.267 122 L C 0.799 177.559 176.870 -0.184 0.000 1.035 122 L CA -1.015 53.750 54.840 -0.125 0.000 0.800 122 L CB 1.168 43.199 42.059 -0.046 0.000 1.290 122 L HN 0.050 nan 8.230 nan 0.000 0.462 123 S N -0.117 115.413 115.700 -0.283 0.000 2.565 123 S HA 0.696 5.166 4.470 -0.000 0.000 0.274 123 S C -0.181 174.141 174.600 -0.465 0.000 1.309 123 S CA -0.511 57.305 58.200 -0.640 0.000 1.043 123 S CB 1.413 63.799 63.200 -1.356 0.000 0.939 123 S HN 0.683 nan 8.310 nan 0.000 0.504 124 A N 1.365 123.974 122.820 -0.350 0.000 2.556 124 A HA 0.947 5.267 4.320 -0.000 0.000 0.294 124 A C -1.145 176.529 177.584 0.149 0.000 1.091 124 A CA -0.618 51.400 52.037 -0.033 0.000 0.704 124 A CB 1.513 20.556 19.000 0.072 0.000 1.300 124 A HN 1.189 nan 8.150 nan 0.000 0.406 125 A N -0.407 122.540 122.820 0.213 0.000 2.589 125 A HA 0.894 5.214 4.320 -0.000 0.000 0.296 125 A C -0.569 177.116 177.584 0.168 0.000 1.062 125 A CA 0.112 52.270 52.037 0.201 0.000 0.686 125 A CB 1.118 20.275 19.000 0.263 0.000 1.282 125 A HN 2.521 nan 8.150 nan 0.000 0.404 126 A N 0.820 123.651 122.820 0.020 0.000 2.342 126 A HA 0.854 5.173 4.320 -0.000 0.000 0.323 126 A C -1.354 176.195 177.584 -0.058 0.000 1.125 126 A CA -0.338 51.742 52.037 0.072 0.000 0.785 126 A CB 0.400 19.412 19.000 0.021 0.000 1.221 126 A HN 0.825 nan 8.150 nan 0.000 0.463 127 F N 1.190 121.145 119.950 0.009 0.000 2.482 127 F HA 0.664 5.191 4.527 -0.000 0.000 0.331 127 F C 0.625 176.428 175.800 0.004 0.000 1.115 127 F CA -0.067 57.941 58.000 0.013 0.000 0.955 127 F CB 2.514 41.530 39.000 0.026 0.000 1.136 127 F HN 0.471 nan 8.300 nan 0.000 0.452 128 S N 1.411 117.188 115.700 0.129 0.000 2.595 128 S HA 0.726 5.196 4.470 -0.000 0.000 0.281 128 S C -1.556 173.077 174.600 0.056 0.000 1.117 128 S CA -0.813 57.431 58.200 0.074 0.000 0.873 128 S CB 2.467 65.667 63.200 -0.000 0.000 1.108 128 S HN 0.455 nan 8.310 nan 0.000 0.477 129 V N 4.040 123.980 119.914 0.045 0.000 2.488 129 V HA 0.542 4.662 4.120 -0.000 0.000 0.293 129 V C -2.691 173.389 176.094 -0.024 0.000 1.027 129 V CA -2.236 60.065 62.300 0.000 0.000 0.862 129 V CB 1.982 33.805 31.823 0.001 0.000 1.008 129 V HN 0.693 nan 8.190 nan 0.000 0.428 130 P HA 0.289 nan 4.420 nan 0.000 0.276 130 P C -0.961 176.308 177.300 -0.052 0.000 1.243 130 P CA -0.042 63.028 63.100 -0.049 0.000 0.768 130 P CB 1.285 32.950 31.700 -0.059 0.000 0.856 137 D N 1.401 121.611 120.400 -0.318 0.000 2.443 137 D HA 0.295 4.934 4.640 -0.000 0.000 0.221 137 D C 0.157 176.327 176.300 -0.217 0.000 1.097 137 D CA -0.512 53.386 54.000 -0.170 0.000 0.865 137 D CB 0.229 40.990 40.800 -0.066 0.000 1.034 137 D HN 0.164 nan 8.370 nan 0.000 0.511 138 F N 2.325 122.306 119.950 0.052 0.000 2.771 138 F HA 0.101 4.628 4.527 0.000 0.000 0.299 138 F C 2.201 178.042 175.800 0.067 0.000 1.177 138 F CA 0.375 58.411 58.000 0.060 0.000 1.450 138 F CB 0.041 39.075 39.000 0.058 0.000 1.114 138 F HN 0.504 nan 8.300 nan 0.000 0.587 139 A N 0.029 122.953 122.820 0.174 0.000 1.903 139 A HA 0.132 4.452 4.320 -0.000 0.000 0.213 139 A C 2.388 180.030 177.584 0.097 0.000 1.185 139 A CA 1.168 53.281 52.037 0.128 0.000 0.628 139 A CB -1.185 17.873 19.000 0.096 0.000 0.830 139 A HN 0.311 nan 8.150 nan 0.000 0.446 140 G N -1.165 107.678 108.800 0.072 0.000 3.124 140 G HA2 0.318 4.278 3.960 -0.000 0.000 0.212 140 G HA3 0.318 4.278 3.960 -0.000 0.000 0.212 140 G C 0.956 175.938 174.900 0.137 0.000 1.181 140 G CA 0.266 45.412 45.100 0.077 0.000 0.803 140 G HN 0.379 nan 8.290 nan 0.000 0.529 141 L N -1.388 119.925 121.223 0.151 0.000 2.803 141 L HA 0.296 4.636 4.340 -0.000 0.000 0.246 141 L C 2.531 179.556 176.870 0.258 0.000 1.100 141 L CA -0.212 54.769 54.840 0.235 0.000 0.919 141 L CB 0.074 42.208 42.059 0.125 0.000 1.285 141 L HN 0.159 nan 8.230 nan 0.000 0.522 142 R N 1.559 122.172 120.500 0.188 0.000 2.119 142 R HA -0.172 4.168 4.340 -0.000 0.000 0.246 142 R C -0.592 175.776 176.300 0.114 0.000 1.146 142 R CA 2.099 58.290 56.100 0.152 0.000 0.962 142 R CB -0.981 29.389 30.300 0.117 0.000 0.863 142 R HN 0.212 nan 8.270 nan 0.000 0.442 143 P HA -0.175 nan 4.420 nan 0.000 0.217 143 P C 0.622 177.869 177.300 -0.088 0.000 1.150 143 P CA 1.375 64.427 63.100 -0.080 0.000 0.832 143 P CB -0.322 31.254 31.700 -0.207 0.000 0.787 144 W N -0.239 121.090 121.300 0.049 0.000 2.379 144 W HA -0.061 4.599 4.660 -0.000 0.000 0.307 144 W C 2.372 178.951 176.519 0.100 0.000 1.200 144 W CA -0.044 57.337 57.345 0.060 0.000 1.297 144 W CB -1.259 28.233 29.460 0.054 0.000 1.140 144 W HN -0.178 nan 8.180 nan 0.000 0.507 145 L N -0.328 121.099 121.223 0.341 0.000 2.042 145 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 145 L C 2.235 179.220 176.870 0.191 0.000 1.076 145 L CA 1.629 56.610 54.840 0.236 0.000 0.749 145 L CB -1.483 40.641 42.059 0.108 0.000 0.893 145 L HN -0.001 nan 8.230 nan 0.000 0.432 146 L N -1.268 120.072 121.223 0.195 0.000 2.027 146 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 146 L C 2.759 179.769 176.870 0.234 0.000 1.074 146 L CA 1.407 56.413 54.840 0.278 0.000 0.745 146 L CB -0.493 41.706 42.059 0.232 0.000 0.898 146 L HN 0.145 nan 8.230 nan 0.000 0.433 147 R N -0.922 119.658 120.500 0.133 0.000 2.083 147 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 147 R C 2.193 178.529 176.300 0.061 0.000 1.137 147 R CA 2.076 58.213 56.100 0.061 0.000 0.951 147 R CB -0.357 29.918 30.300 -0.041 0.000 0.851 147 R HN 0.303 nan 8.270 nan 0.000 0.434 148 T N 1.467 116.117 114.554 0.161 0.000 2.746 148 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 148 T C 1.613 176.386 174.700 0.121 0.000 1.039 148 T CA 1.017 63.217 62.100 0.168 0.000 1.142 148 T CB -0.189 68.904 68.868 0.376 0.000 0.866 148 T HN 0.060 nan 8.240 nan 0.000 0.444 149 L N 1.850 123.143 121.223 0.117 0.000 2.042 149 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 149 L C 2.626 179.380 176.870 -0.192 0.000 1.076 149 L CA 1.815 56.610 54.840 -0.074 0.000 0.749 149 L CB -0.874 40.953 42.059 -0.387 0.000 0.893 149 L HN 0.502 nan 8.230 nan 0.000 0.432 150 E N -2.366 117.796 120.200 -0.063 0.000 2.072 150 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 150 E C 1.813 178.418 176.600 0.008 0.000 0.985 150 E CA 1.736 58.178 56.400 0.070 0.000 0.801 150 E CB -0.772 29.072 29.700 0.239 0.000 0.750 150 E HN 0.375 nan 8.360 nan 0.000 0.452 151 T N 2.502 117.026 114.554 -0.049 0.000 2.635 151 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 151 T C 2.015 176.693 174.700 -0.037 0.000 1.040 151 T CA 1.722 63.770 62.100 -0.087 0.000 1.156 151 T CB -0.361 68.336 68.868 -0.284 0.000 0.863 151 T HN 0.141 nan 8.240 nan 0.000 0.430 152 L N 0.423 121.600 121.223 -0.077 0.000 2.043 152 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 152 L C 2.522 179.195 176.870 -0.328 0.000 1.075 152 L CA 1.357 56.036 54.840 -0.269 0.000 0.752 152 L CB -0.861 41.038 42.059 -0.268 0.000 0.891 152 L HN 0.269 nan 8.230 nan 0.000 0.432 153 L N -0.524 120.648 121.223 -0.086 0.000 2.261 153 L HA -0.184 4.156 4.340 -0.000 0.000 0.216 153 L C 2.597 179.506 176.870 0.065 0.000 1.114 153 L CA 1.119 55.994 54.840 0.058 0.000 0.777 153 L CB -0.461 41.650 42.059 0.086 0.000 0.910 153 L HN 0.185 nan 8.230 nan 0.000 0.440 154 R N -0.594 119.922 120.500 0.025 0.000 2.236 154 R HA 0.093 4.433 4.340 -0.000 0.000 0.208 154 R C 0.606 176.928 176.300 0.036 0.000 1.036 154 R CA 0.072 56.200 56.100 0.046 0.000 1.001 154 R CB -0.143 30.186 30.300 0.048 0.000 0.896 154 R HN 0.241 nan 8.270 nan 0.000 0.464 155 L N 1.310 122.519 121.223 -0.022 0.000 2.476 155 L HA 0.009 4.349 4.340 -0.000 0.000 0.264 155 L C 0.746 177.678 176.870 0.103 0.000 1.224 155 L CA -0.044 54.783 54.840 -0.022 0.000 0.821 155 L CB 0.294 42.233 42.059 -0.200 0.000 1.101 155 L HN 0.167 nan 8.230 nan 0.000 0.488 156 E N 1.647 121.913 120.200 0.110 0.000 2.360 156 E HA 0.086 4.436 4.350 -0.000 0.000 0.269 156 E C -0.799 175.940 176.600 0.232 0.000 1.022 156 E CA -0.814 55.669 56.400 0.138 0.000 0.887 156 E CB 0.671 30.424 29.700 0.087 0.000 0.990 156 E HN 0.259 nan 8.360 nan 0.000 0.426 157 R N 4.722 125.340 120.500 0.197 0.000 2.357 157 R HA 0.404 4.744 4.340 -0.000 0.000 0.296 157 R C -1.966 174.402 176.300 0.113 0.000 1.052 157 R CA -2.139 54.069 56.100 0.180 0.000 0.988 157 R CB -0.102 30.269 30.300 0.118 0.000 1.025 157 R HN 0.563 nan 8.270 nan 0.000 0.469 158 P HA 0.469 nan 4.420 nan 0.000 0.285 158 P C -1.026 176.458 177.300 0.307 0.000 1.269 158 P CA -0.548 62.603 63.100 0.084 0.000 0.844 158 P CB 0.912 32.552 31.700 -0.099 0.000 1.094 159 F N 0.075 120.180 119.950 0.259 0.000 2.598 159 F HA 0.762 5.289 4.527 -0.000 0.000 0.327 159 F C -1.323 174.596 175.800 0.200 0.000 1.057 159 F CA -1.505 56.616 58.000 0.202 0.000 0.957 159 F CB 1.388 40.461 39.000 0.121 0.000 1.278 159 F HN 0.130 nan 8.300 nan 0.000 0.484 160 L N 3.030 124.434 121.223 0.301 0.000 2.504 160 L HA 0.720 5.060 4.340 -0.000 0.000 0.265 160 L C -1.840 175.119 176.870 0.147 0.000 0.975 160 L CA -0.499 54.404 54.840 0.106 0.000 0.864 160 L CB 1.463 43.330 42.059 -0.320 0.000 1.212 160 L HN 0.637 nan 8.230 nan 0.000 0.416 161 V N 3.978 124.029 119.914 0.228 0.000 2.823 161 V HA 0.516 4.636 4.120 -0.000 0.000 0.312 161 V C -0.383 175.720 176.094 0.014 0.000 1.072 161 V CA -0.762 61.614 62.300 0.127 0.000 0.937 161 V CB 2.184 34.107 31.823 0.166 0.000 1.013 161 V HN 0.789 nan 8.190 nan 0.000 0.430 162 N N 2.150 120.834 118.700 -0.026 0.000 2.444 162 N HA 0.579 5.319 4.740 -0.000 0.000 0.262 162 N C -1.464 173.953 175.510 -0.155 0.000 0.974 162 N CA -0.322 52.677 53.050 -0.085 0.000 0.933 162 N CB 1.532 39.986 38.487 -0.055 0.000 1.137 162 N HN 0.458 nan 8.380 nan 0.000 0.498 163 V N 3.742 123.491 119.914 -0.276 0.000 2.417 163 V HA 0.376 4.496 4.120 -0.000 0.000 0.291 163 V C -0.295 175.678 176.094 -0.202 0.000 1.024 163 V CA -0.887 61.219 62.300 -0.323 0.000 0.861 163 V CB 1.397 32.853 31.823 -0.612 0.000 0.985 163 V HN 0.712 nan 8.190 nan 0.000 0.436 164 N N 4.940 123.544 118.700 -0.160 0.000 2.372 164 N HA 0.642 5.382 4.740 -0.000 0.000 0.285 164 N C -1.324 174.113 175.510 -0.122 0.000 1.008 164 N CA -0.477 52.508 53.050 -0.108 0.000 0.880 164 N CB 2.737 41.160 38.487 -0.107 0.000 1.239 164 N HN 0.447 nan 8.380 nan 0.000 0.484 165 L N 3.430 124.602 121.223 -0.085 0.000 2.341 165 L HA 0.531 4.871 4.340 -0.000 0.000 0.278 165 L C -2.083 174.690 176.870 -0.160 0.000 1.005 165 L CA -1.755 53.001 54.840 -0.139 0.000 0.818 165 L CB 1.960 43.976 42.059 -0.072 0.000 1.259 165 L HN 0.281 nan 8.230 nan 0.000 0.418 166 P HA 0.106 nan 4.420 nan 0.000 0.274 166 P C 0.832 178.015 177.300 -0.194 0.000 1.256 166 P CA -0.453 62.534 63.100 -0.188 0.000 0.795 166 P CB 1.366 32.941 31.700 -0.207 0.000 1.038 167 L N -0.128 121.001 121.223 -0.158 0.000 2.079 167 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 167 L C 1.470 178.244 176.870 -0.160 0.000 1.081 167 L CA 1.722 56.467 54.840 -0.158 0.000 0.752 167 L CB -0.218 41.766 42.059 -0.126 0.000 0.896 167 L HN 0.390 nan 8.230 nan 0.000 0.433 168 R N -0.177 120.225 120.500 -0.163 0.000 2.487 168 R HA 0.269 4.609 4.340 -0.000 0.000 0.288 168 R C -2.345 173.813 176.300 -0.237 0.000 1.394 168 R CA -1.589 54.420 56.100 -0.151 0.000 1.155 168 R CB 1.327 31.571 30.300 -0.092 0.000 1.156 168 R HN -0.024 nan 8.270 nan 0.000 0.553 169 P HA 0.103 nan 4.420 nan 0.000 0.274 169 P C -0.780 176.248 177.300 -0.455 0.000 1.256 169 P CA -0.273 62.423 63.100 -0.673 0.000 0.795 169 P CB 0.831 31.678 31.700 -1.422 0.000 1.038 170 K N -0.740 119.319 120.400 -0.568 0.000 3.308 170 K HA 0.542 4.861 4.320 -0.000 0.000 0.160 170 K C -0.249 176.018 176.600 -0.555 0.000 1.001 170 K CA -0.658 55.441 56.287 -0.314 0.000 1.001 170 K CB -0.405 31.922 32.500 -0.289 0.000 0.660 170 K HN 0.747 nan 8.250 nan 0.000 0.399 171 G N 0.803 109.292 108.800 -0.519 0.000 2.337 171 G HA2 0.272 4.232 3.960 -0.000 0.000 0.310 171 G HA3 0.272 4.232 3.960 -0.000 0.000 0.310 171 G C -2.220 172.593 174.900 -0.145 0.000 1.534 171 G CA -0.949 43.937 45.100 -0.357 0.000 0.982 171 G HN 0.165 nan 8.290 nan 0.000 0.672 172 F N 0.933 120.898 119.950 0.024 0.000 2.593 172 F HA 0.935 5.461 4.527 -0.000 0.000 0.320 172 F C -1.044 174.783 175.800 0.045 0.000 1.060 172 F CA -1.153 56.842 58.000 -0.010 0.000 0.940 172 F CB 2.115 41.093 39.000 -0.038 0.000 1.268 172 F HN 1.138 nan 8.300 nan 0.000 0.475 173 L N 0.678 121.617 121.223 -0.472 0.000 2.731 173 L HA 0.445 4.784 4.340 -0.000 0.000 0.256 173 L C -2.229 174.332 176.870 -0.514 0.000 0.947 173 L CA -1.449 53.241 54.840 -0.249 0.000 0.914 173 L CB 0.341 42.432 42.059 0.054 0.000 1.470 173 L HN 0.678 nan 8.230 nan 0.000 0.421 174 W N 1.189 122.448 121.300 -0.069 0.000 2.190 174 W HA 0.654 5.314 4.660 0.000 0.000 0.330 174 W C 0.610 177.094 176.519 -0.058 0.000 1.299 174 W CA 0.763 58.060 57.345 -0.080 0.000 1.215 174 W CB 1.505 30.980 29.460 0.025 0.000 1.147 174 W HN 0.831 nan 8.180 nan 0.000 0.563 175 T N -0.043 114.638 114.554 0.212 0.000 2.883 175 T HA 0.715 5.065 4.350 -0.000 0.000 0.296 175 T C -0.655 174.091 174.700 0.077 0.000 1.117 175 T CA -1.477 60.687 62.100 0.108 0.000 1.006 175 T CB 1.956 70.859 68.868 0.058 0.000 1.191 175 T HN 0.575 nan 8.240 nan 0.000 0.508 176 R N 0.640 121.162 120.500 0.037 0.000 2.787 176 R HA 0.548 4.888 4.340 -0.000 0.000 0.271 176 R C -0.318 175.997 176.300 0.025 0.000 0.993 176 R CA -0.993 55.120 56.100 0.022 0.000 0.993 176 R CB 1.348 31.646 30.300 -0.003 0.000 1.155 176 R HN 0.780 nan 8.270 nan 0.000 0.486 177 Q N 1.818 121.638 119.800 0.034 0.000 2.300 177 Q HA -0.001 4.339 4.340 -0.000 0.000 0.280 177 Q C -0.543 175.491 176.000 0.058 0.000 1.033 177 Q CA 0.210 56.041 55.803 0.047 0.000 0.903 177 Q CB 0.927 29.711 28.738 0.076 0.000 1.195 177 Q HN 0.667 nan 8.270 nan 0.000 0.386 178 S N 2.961 118.697 115.700 0.060 0.000 2.533 178 S HA 0.212 4.682 4.470 -0.000 0.000 0.282 178 S C -0.627 174.051 174.600 0.129 0.000 1.304 178 S CA -0.567 57.679 58.200 0.077 0.000 1.063 178 S CB 0.416 63.665 63.200 0.082 0.000 0.881 178 S HN 0.457 nan 8.310 nan 0.000 0.493 179 V N 7.331 127.319 119.914 0.122 0.000 2.357 179 V HA 0.503 4.623 4.120 -0.000 0.000 0.281 179 V C -0.017 176.166 176.094 0.148 0.000 1.015 179 V CA -0.707 61.692 62.300 0.166 0.000 0.827 179 V CB 0.717 32.612 31.823 0.120 0.000 1.018 179 V HN 0.975 nan 8.190 nan 0.000 0.432 180 R N 3.416 124.044 120.500 0.214 0.000 2.836 180 R HA 0.942 5.282 4.340 -0.000 0.000 0.269 180 R C -0.469 175.954 176.300 0.205 0.000 1.010 180 R CA -0.793 55.390 56.100 0.138 0.000 0.930 180 R CB 2.118 32.438 30.300 0.033 0.000 1.218 180 R HN 0.512 nan 8.270 nan 0.000 0.473 181 A N 1.223 124.102 122.820 0.098 0.000 2.351 181 A HA 0.524 4.844 4.320 -0.000 0.000 0.257 181 A C -1.228 176.399 177.584 0.072 0.000 1.087 181 A CA -0.176 51.944 52.037 0.138 0.000 0.798 181 A CB 0.178 19.219 19.000 0.068 0.000 1.033 181 A HN 0.576 nan 8.150 nan 0.000 0.488 182 Y N -0.579 119.753 120.300 0.054 0.000 2.570 182 Y HA 0.472 5.022 4.550 -0.000 0.000 0.345 182 Y C 0.316 176.251 175.900 0.059 0.000 1.014 182 Y CA -0.662 57.470 58.100 0.054 0.000 1.063 182 Y CB 1.907 40.393 38.460 0.043 0.000 1.272 182 Y HN 0.806 nan 8.280 nan 0.000 0.477 183 E N -0.015 120.308 120.200 0.206 0.000 2.212 183 E HA 0.644 4.994 4.350 -0.000 0.000 0.268 183 E C -0.507 176.229 176.600 0.227 0.000 0.902 183 E CA -1.243 55.253 56.400 0.159 0.000 0.779 183 E CB 1.833 31.590 29.700 0.094 0.000 1.172 183 E HN 0.794 nan 8.360 nan 0.000 0.409 184 G N 2.621 111.544 108.800 0.206 0.000 2.977 184 G HA2 0.301 4.261 3.960 -0.000 0.000 0.306 184 G HA3 0.301 4.261 3.960 -0.000 0.000 0.306 184 G C -0.150 174.907 174.900 0.261 0.000 0.885 184 G CA -0.598 44.680 45.100 0.297 0.000 1.649 184 G HN 0.385 nan 8.290 nan 0.000 0.514 185 V N 2.544 122.638 119.914 0.299 0.000 2.450 185 V HA 0.056 4.176 4.120 -0.000 0.000 0.281 185 V C 0.213 176.504 176.094 0.329 0.000 1.019 185 V CA 0.119 62.564 62.300 0.241 0.000 1.062 185 V CB 0.923 32.855 31.823 0.181 0.000 0.979 185 V HN 0.340 nan 8.190 nan 0.000 0.477 186 V N 7.309 127.368 119.914 0.242 0.000 2.376 186 V HA 0.470 4.590 4.120 -0.000 0.000 0.287 186 V C -0.312 175.942 176.094 0.267 0.000 1.015 186 V CA -0.481 61.978 62.300 0.265 0.000 0.834 186 V CB 1.628 33.519 31.823 0.113 0.000 1.001 186 V HN 0.576 nan 8.190 nan 0.000 0.428 187 I N 7.594 128.372 120.570 0.346 0.000 2.418 187 I HA 0.472 4.641 4.170 -0.000 0.000 0.287 187 I C -2.199 174.089 176.117 0.285 0.000 1.008 187 I CA -2.724 58.748 61.300 0.288 0.000 1.104 187 I CB 2.378 40.528 38.000 0.249 0.000 1.264 187 I HN 0.378 nan 8.210 nan 0.000 0.438 188 P HA 0.360 nan 4.420 nan 0.000 0.272 188 P C -0.199 176.934 177.300 -0.279 0.000 1.223 188 P CA 0.117 63.094 63.100 -0.205 0.000 0.784 188 P CB 1.593 33.170 31.700 -0.206 0.000 0.923 189 G N 0.865 109.212 108.800 -0.756 0.000 2.608 189 G HA2 0.582 4.541 3.960 -0.000 0.000 0.291 189 G HA3 0.582 4.541 3.960 -0.000 0.000 0.291 189 G C -1.795 172.460 174.900 -1.076 0.000 1.425 189 G CA -0.818 43.817 45.100 -0.775 0.000 0.787 189 G HN 0.622 nan 8.290 nan 0.000 0.484 190 E N -0.102 119.806 120.200 -0.486 0.000 2.293 190 E HA 0.511 4.861 4.350 -0.000 0.000 0.270 190 E C -1.375 175.347 176.600 0.203 0.000 0.879 190 E CA -0.993 55.295 56.400 -0.187 0.000 0.756 190 E CB 2.334 31.967 29.700 -0.112 0.000 1.208 190 E HN 0.495 nan 8.360 nan 0.000 0.428 191 D N 1.939 122.526 120.400 0.310 0.000 2.344 191 D HA 0.055 4.695 4.640 -0.000 0.000 0.244 191 D C -1.377 174.994 176.300 0.118 0.000 1.134 191 D CA -2.317 51.823 54.000 0.233 0.000 0.930 191 D CB 0.508 41.378 40.800 0.116 0.000 1.175 191 D HN 0.232 nan 8.370 nan 0.000 0.437 192 P HA -0.106 nan 4.420 nan 0.000 0.249 192 P C 0.472 177.796 177.300 0.040 0.000 1.227 192 P CA 0.787 63.924 63.100 0.061 0.000 0.753 192 P CB 0.013 31.746 31.700 0.055 0.000 0.966 193 M N -2.715 116.908 119.600 0.038 0.000 2.306 193 M HA 0.265 4.745 4.480 -0.000 0.000 0.292 193 M C 1.312 177.625 176.300 0.021 0.000 1.018 193 M CA 0.662 55.976 55.300 0.024 0.000 1.007 193 M CB 0.622 33.233 32.600 0.019 0.000 1.510 193 M HN 0.137 nan 8.290 nan 0.000 0.537 194 G N 1.805 110.620 108.800 0.024 0.000 2.241 194 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 194 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 194 G C 0.299 175.201 174.900 0.004 0.000 0.998 194 G CA -0.205 44.900 45.100 0.009 0.000 0.621 194 G HN 0.427 nan 8.290 nan 0.000 0.519 195 R N 2.099 122.613 120.500 0.022 0.000 2.570 195 R HA 0.371 4.711 4.340 -0.000 0.000 0.277 195 R C -2.133 174.184 176.300 0.027 0.000 1.039 195 R CA -0.546 55.569 56.100 0.026 0.000 1.065 195 R CB 0.535 30.860 30.300 0.041 0.000 0.964 195 R HN 0.280 nan 8.270 nan 0.000 0.428 196 P HA 0.259 nan 4.420 nan 0.000 0.284 196 P C -1.133 176.092 177.300 -0.126 0.000 1.258 196 P CA -0.274 62.724 63.100 -0.170 0.000 0.824 196 P CB 0.891 32.473 31.700 -0.197 0.000 1.038 197 F N -0.591 119.149 119.950 -0.350 0.000 2.773 197 F HA 0.627 5.154 4.527 -0.000 0.000 0.314 197 F C -2.098 173.398 175.800 -0.506 0.000 1.160 197 F CA -1.313 56.480 58.000 -0.344 0.000 0.920 197 F CB 0.745 39.584 39.000 -0.268 0.000 1.323 197 F HN 0.106 nan 8.300 nan 0.000 0.457 198 Y N 0.354 120.725 120.300 0.119 0.000 2.429 198 Y HA 0.514 5.064 4.550 -0.000 0.000 0.342 198 Y C -1.062 175.005 175.900 0.278 0.000 1.004 198 Y CA -1.289 56.863 58.100 0.086 0.000 1.075 198 Y CB 1.398 39.909 38.460 0.086 0.000 1.214 198 Y HN 0.662 nan 8.280 nan 0.000 0.455 199 W N 3.461 125.042 121.300 0.469 0.000 2.313 199 W HA 0.470 5.130 4.660 0.000 0.000 0.328 199 W C -0.788 175.968 176.519 0.394 0.000 1.197 199 W CA -0.355 57.235 57.345 0.409 0.000 1.235 199 W CB 0.898 30.540 29.460 0.302 0.000 1.158 199 W HN 0.314 nan 8.180 nan 0.000 0.578 200 F N 2.776 122.978 119.950 0.421 0.000 2.539 200 F HA 0.746 5.272 4.527 -0.000 0.000 0.318 200 F C -1.103 174.830 175.800 0.222 0.000 1.135 200 F CA -2.258 55.894 58.000 0.253 0.000 0.915 200 F CB 1.094 40.191 39.000 0.161 0.000 1.176 200 F HN 0.345 nan 8.300 nan 0.000 0.440 201 A N 7.743 130.583 122.820 0.034 0.000 2.530 201 A HA 0.610 4.930 4.320 -0.000 0.000 0.279 201 A C -3.121 174.409 177.584 -0.090 0.000 1.109 201 A CA -1.328 50.582 52.037 -0.210 0.000 0.763 201 A CB 0.928 19.927 19.000 -0.003 0.000 1.257 201 A HN 0.446 nan 8.150 nan 0.000 0.424 202 P HA 0.160 nan 4.420 nan 0.000 0.269 202 P C -0.527 176.924 177.300 0.251 0.000 1.252 202 P CA 0.121 63.297 63.100 0.126 0.000 0.780 202 P CB 0.576 32.266 31.700 -0.018 0.000 0.829 203 R N 6.025 126.674 120.500 0.249 0.000 2.514 203 R HA 0.450 4.790 4.340 -0.000 0.000 0.301 203 R C -2.467 173.812 176.300 -0.035 0.000 0.962 203 R CA -2.513 53.667 56.100 0.133 0.000 0.882 203 R CB 1.688 32.026 30.300 0.063 0.000 1.143 203 R HN 0.277 nan 8.270 nan 0.000 0.452 204 P HA 0.062 nan 4.420 nan 0.000 0.276 204 P C 0.364 177.497 177.300 -0.278 0.000 1.230 204 P CA -0.142 62.573 63.100 -0.642 0.000 0.776 204 P CB 1.142 32.464 31.700 -0.630 0.000 0.888 205 L N 2.066 123.145 121.223 -0.239 0.000 2.013 205 L HA 0.019 4.359 4.340 -0.000 0.000 0.204 205 L C 1.397 178.211 176.870 -0.093 0.000 1.081 205 L CA 1.364 56.137 54.840 -0.112 0.000 0.751 205 L CB -0.885 41.131 42.059 -0.071 0.000 0.901 205 L HN 0.347 nan 8.230 nan 0.000 0.440 206 K N 0.417 120.762 120.400 -0.092 0.000 2.107 206 K HA 0.153 4.473 4.320 -0.000 0.000 0.251 206 K C -0.171 176.392 176.600 -0.062 0.000 1.012 206 K CA -0.512 55.740 56.287 -0.059 0.000 0.920 206 K CB 0.797 33.272 32.500 -0.041 0.000 1.033 206 K HN -0.080 nan 8.250 nan 0.000 0.478 207 E N 0.607 120.791 120.200 -0.027 0.000 2.345 207 E HA 0.248 4.598 4.350 -0.000 0.000 0.259 207 E C -1.117 175.491 176.600 0.014 0.000 1.117 207 E CA -0.395 56.003 56.400 -0.004 0.000 0.913 207 E CB 0.896 30.608 29.700 0.020 0.000 1.057 207 E HN 0.556 nan 8.360 nan 0.000 0.432 208 A N 2.754 125.604 122.820 0.049 0.000 2.524 208 A HA 0.092 4.412 4.320 -0.000 0.000 0.250 208 A C 0.268 177.899 177.584 0.077 0.000 1.078 208 A CA 0.036 52.118 52.037 0.076 0.000 0.761 208 A CB -0.242 18.831 19.000 0.122 0.000 1.012 208 A HN 0.708 nan 8.150 nan 0.000 0.500 209 E N 1.857 122.049 120.200 -0.014 0.000 2.404 209 E HA 0.114 4.464 4.350 -0.000 0.000 0.261 209 E C 0.208 176.548 176.600 -0.433 0.000 1.074 209 E CA -0.130 56.182 56.400 -0.146 0.000 0.917 209 E CB 0.432 30.053 29.700 -0.132 0.000 0.965 209 E HN 0.758 nan 8.360 nan 0.000 0.433 210 E N 1.932 121.657 120.200 -0.792 0.000 2.413 210 E HA 0.186 4.536 4.350 -0.000 0.000 0.263 210 E C 0.705 176.473 176.600 -1.387 0.000 1.015 210 E CA 0.185 55.419 56.400 -1.944 0.000 0.916 210 E CB 0.583 29.502 29.700 -1.303 0.000 0.947 210 E HN 0.788 nan 8.360 nan 0.000 0.440 211 G N 2.522 110.282 108.800 -1.733 0.000 2.195 211 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.246 211 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.246 211 G C 0.435 175.262 174.900 -0.122 0.000 0.984 211 G CA 0.365 45.124 45.100 -0.568 0.000 0.633 211 G HN 1.004 nan 8.290 nan 0.000 0.525 212 T N -0.790 113.722 114.554 -0.071 0.000 2.874 212 T HA 0.494 4.844 4.350 -0.000 0.000 0.281 212 T C 1.501 176.288 174.700 0.144 0.000 0.994 212 T CA 0.618 62.745 62.100 0.045 0.000 1.015 212 T CB 1.403 70.292 68.868 0.035 0.000 1.028 212 T HN 0.245 nan 8.240 nan 0.000 0.523 213 D N 0.947 121.390 120.400 0.072 0.000 2.123 213 D HA -0.221 4.419 4.640 -0.000 0.000 0.196 213 D C 1.936 178.263 176.300 0.044 0.000 0.992 213 D CA 1.219 55.240 54.000 0.034 0.000 0.833 213 D CB -0.407 40.384 40.800 -0.014 0.000 0.954 213 D HN 0.676 nan 8.370 nan 0.000 0.455 214 R N -0.782 119.756 120.500 0.064 0.000 2.075 214 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 214 R C 2.285 178.647 176.300 0.104 0.000 1.126 214 R CA 1.231 57.365 56.100 0.057 0.000 0.963 214 R CB -0.582 29.753 30.300 0.059 0.000 0.858 214 R HN 0.334 nan 8.270 nan 0.000 0.435 215 W N 1.125 122.394 121.300 -0.053 0.000 2.317 215 W HA -0.249 4.411 4.660 0.000 0.000 0.318 215 W C 1.968 178.438 176.519 -0.082 0.000 1.227 215 W CA 2.431 59.738 57.345 -0.064 0.000 1.269 215 W CB -0.576 28.842 29.460 -0.069 0.000 1.155 215 W HN 0.206 nan 8.180 nan 0.000 0.484 216 A N 0.078 122.939 122.820 0.067 0.000 1.841 216 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 216 A C 2.055 179.552 177.584 -0.146 0.000 1.199 216 A CA 2.807 54.733 52.037 -0.185 0.000 0.621 216 A CB -1.437 17.562 19.000 -0.002 0.000 0.835 216 A HN 0.221 nan 8.150 nan 0.000 0.445 217 V N 0.044 119.912 119.914 -0.078 0.000 2.568 217 V HA -0.264 3.856 4.120 -0.000 0.000 0.253 217 V C 2.889 178.929 176.094 -0.089 0.000 1.072 217 V CA 1.852 64.102 62.300 -0.084 0.000 1.084 217 V CB -1.176 30.599 31.823 -0.081 0.000 0.676 217 V HN 0.637 nan 8.190 nan 0.000 0.469 218 A N -1.141 121.619 122.820 -0.099 0.000 2.172 218 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 218 A C 1.815 179.328 177.584 -0.118 0.000 1.154 218 A CA 1.069 53.047 52.037 -0.098 0.000 0.701 218 A CB -0.243 18.707 19.000 -0.082 0.000 0.789 218 A HN 0.605 nan 8.150 nan 0.000 0.465 219 Q N -1.558 118.161 119.800 -0.134 0.000 2.182 219 Q HA 0.395 4.734 4.340 -0.000 0.000 0.305 219 Q C 0.697 176.775 176.000 0.130 0.000 0.880 219 Q CA 0.410 56.175 55.803 -0.064 0.000 1.131 219 Q CB 0.541 29.136 28.738 -0.239 0.000 1.237 219 Q HN 0.705 nan 8.270 nan 0.000 0.447 220 G N 0.150 108.941 108.800 -0.014 0.000 2.179 220 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 220 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 220 G C -0.240 174.471 174.900 -0.316 0.000 1.010 220 G CA 0.115 45.125 45.100 -0.150 0.000 0.736 220 G HN 0.375 nan 8.290 nan 0.000 0.513 221 F N -0.730 119.055 119.950 -0.275 0.000 2.458 221 F HA 0.587 5.114 4.527 -0.000 0.000 0.330 221 F C 0.917 176.521 175.800 -0.327 0.000 1.082 221 F CA -1.205 56.621 58.000 -0.290 0.000 0.995 221 F CB 1.836 40.679 39.000 -0.262 0.000 1.170 221 F HN -0.034 nan 8.300 nan 0.000 0.478 222 V N 1.960 121.712 119.914 -0.270 0.000 2.715 222 V HA 0.137 4.257 4.120 -0.000 0.000 0.299 222 V C 0.112 175.978 176.094 -0.380 0.000 1.054 222 V CA -0.031 62.081 62.300 -0.314 0.000 1.077 222 V CB 1.379 33.054 31.823 -0.246 0.000 0.972 222 V HN 0.751 nan 8.190 nan 0.000 0.484 223 S N 2.918 118.416 115.700 -0.337 0.000 2.472 223 S HA 0.814 5.284 4.470 -0.000 0.000 0.303 223 S C -0.397 173.962 174.600 -0.401 0.000 1.099 223 S CA -0.156 57.841 58.200 -0.339 0.000 1.077 223 S CB 1.268 64.365 63.200 -0.172 0.000 1.031 223 S HN 1.139 nan 8.310 nan 0.000 0.487 224 A N 3.585 126.146 122.820 -0.432 0.000 2.375 224 A HA 0.682 5.002 4.320 -0.000 0.000 0.295 224 A C -0.640 176.972 177.584 0.048 0.000 1.066 224 A CA -0.626 51.255 52.037 -0.261 0.000 0.722 224 A CB 1.357 20.044 19.000 -0.521 0.000 1.206 224 A HN 0.660 nan 8.150 nan 0.000 0.435 225 T N 5.427 120.016 114.554 0.058 0.000 2.833 225 T HA 0.560 4.910 4.350 -0.000 0.000 0.297 225 T C -2.920 171.830 174.700 0.083 0.000 1.015 225 T CA -1.141 61.011 62.100 0.087 0.000 0.963 225 T CB 1.526 70.408 68.868 0.024 0.000 0.955 225 T HN 0.513 nan 8.240 nan 0.000 0.449 226 P HA 0.288 nan 4.420 nan 0.000 0.276 226 P C -0.764 176.531 177.300 -0.008 0.000 1.243 226 P CA -0.349 62.767 63.100 0.028 0.000 0.768 226 P CB 0.777 32.452 31.700 -0.042 0.000 0.856 227 L N 3.957 125.160 121.223 -0.034 0.000 2.334 227 L HA 0.605 4.945 4.340 -0.000 0.000 0.270 227 L C 1.255 178.054 176.870 -0.118 0.000 1.018 227 L CA -1.151 53.654 54.840 -0.058 0.000 0.811 227 L CB 1.366 43.394 42.059 -0.051 0.000 1.271 227 L HN 0.370 nan 8.230 nan 0.000 0.443 228 R N 0.975 121.424 120.500 -0.084 0.000 2.758 228 R HA 0.497 4.837 4.340 -0.000 0.000 0.265 228 R C 0.418 176.662 176.300 -0.093 0.000 1.016 228 R CA -0.912 55.128 56.100 -0.100 0.000 1.040 228 R CB 1.180 31.449 30.300 -0.051 0.000 1.152 228 R HN 0.537 nan 8.270 nan 0.000 0.503 229 L N -0.176 120.997 121.223 -0.083 0.000 2.141 229 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 229 L C 0.042 176.907 176.870 -0.008 0.000 1.094 229 L CA 1.518 56.337 54.840 -0.036 0.000 0.763 229 L CB -0.501 41.567 42.059 0.015 0.000 0.908 229 L HN 0.837 nan 8.230 nan 0.000 0.437 230 D N -2.868 117.527 120.400 -0.009 0.000 2.636 230 D HA 0.304 4.944 4.640 -0.000 0.000 0.275 230 D C -0.112 176.177 176.300 -0.018 0.000 1.130 230 D CA -0.689 53.306 54.000 -0.007 0.000 1.031 230 D CB 0.882 41.676 40.800 -0.010 0.000 1.451 230 D HN -0.288 nan 8.370 nan 0.000 0.505 231 L N 0.028 121.228 121.223 -0.037 0.000 2.700 231 L HA 0.252 4.592 4.340 -0.000 0.000 0.234 231 L C 1.048 177.873 176.870 -0.075 0.000 1.156 231 L CA -0.087 54.709 54.840 -0.073 0.000 0.946 231 L CB -0.516 41.458 42.059 -0.141 0.000 1.216 231 L HN 0.657 nan 8.230 nan 0.000 0.493 232 T N -1.528 112.995 114.554 -0.052 0.000 2.928 232 T HA -0.039 4.311 4.350 -0.000 0.000 0.305 232 T C 0.322 174.995 174.700 -0.046 0.000 1.035 232 T CA -0.369 61.702 62.100 -0.048 0.000 1.145 232 T CB 0.338 69.186 68.868 -0.034 0.000 0.963 232 T HN 0.127 nan 8.240 nan 0.000 0.545 233 D N 3.439 123.810 120.400 -0.048 0.000 2.517 233 D HA 0.125 4.765 4.640 -0.000 0.000 0.220 233 D C 1.154 177.435 176.300 -0.031 0.000 1.158 233 D CA -0.331 53.645 54.000 -0.041 0.000 0.992 233 D CB 0.342 41.115 40.800 -0.045 0.000 1.058 233 D HN 0.596 nan 8.370 nan 0.000 0.516 234 E N 0.926 121.111 120.200 -0.026 0.000 2.118 234 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 234 E C 1.859 178.448 176.600 -0.019 0.000 0.992 234 E CA 1.448 57.836 56.400 -0.020 0.000 0.804 234 E CB -0.163 29.527 29.700 -0.017 0.000 0.741 234 E HN 0.681 nan 8.360 nan 0.000 0.458 235 T N -0.959 113.584 114.554 -0.019 0.000 2.737 235 T HA -0.221 4.129 4.350 -0.000 0.000 0.269 235 T C 1.976 176.665 174.700 -0.018 0.000 1.040 235 T CA 1.503 63.593 62.100 -0.018 0.000 1.142 235 T CB -0.309 68.548 68.868 -0.018 0.000 0.861 235 T HN 0.019 nan 8.240 nan 0.000 0.456 236 R N -0.092 120.396 120.500 -0.021 0.000 2.339 236 R HA 0.212 4.552 4.340 -0.000 0.000 0.199 236 R C 0.861 177.150 176.300 -0.019 0.000 1.018 236 R CA 0.239 56.327 56.100 -0.021 0.000 1.036 236 R CB -0.221 30.063 30.300 -0.025 0.000 0.899 236 R HN 0.281 nan 8.270 nan 0.000 0.473 237 L N -0.040 121.172 121.223 -0.018 0.000 2.808 237 L HA 0.209 4.549 4.340 -0.000 0.000 0.246 237 L C 0.308 177.170 176.870 -0.013 0.000 1.153 237 L CA 0.522 55.353 54.840 -0.016 0.000 0.956 237 L CB 0.267 42.316 42.059 -0.016 0.000 1.270 237 L HN 0.142 nan 8.230 nan 0.000 0.528 238 Q N 0.000 119.792 119.800 -0.013 0.000 2.315 238 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 238 Q CA 0.000 55.797 55.803 -0.011 0.000 1.022 238 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481