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 2e6h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDTXXXX XGHAITIAHP DATA SEQUENCE VRAYPHPSPL HAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LXXEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRLQPT LAH 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 0.000 176.383 176.300 0.139 0.000 1.140 1 M CA 0.000 55.368 55.300 0.113 0.000 0.988 1 M CB 0.000 32.668 32.600 0.113 0.000 1.302 2 R N 1.709 122.305 120.500 0.160 0.000 2.294 2 R HA 0.812 5.153 4.340 0.000 0.000 0.319 2 R C -1.230 175.191 176.300 0.203 0.000 0.984 2 R CA -0.425 55.826 56.100 0.251 0.000 0.861 2 R CB 1.444 31.916 30.300 0.287 0.000 1.104 2 R HN 0.631 nan 8.270 nan 0.000 0.451 3 I N 4.087 124.774 120.570 0.195 0.000 2.418 3 I HA 0.229 4.399 4.170 0.000 0.000 0.287 3 I C -0.905 175.276 176.117 0.106 0.000 1.008 3 I CA -1.078 60.286 61.300 0.107 0.000 1.104 3 I CB 1.788 39.806 38.000 0.030 0.000 1.264 3 I HN 0.304 nan 8.210 nan 0.000 0.438 4 L N 8.511 129.792 121.223 0.096 0.000 2.264 4 L HA 0.553 4.893 4.340 0.000 0.000 0.289 4 L C -0.728 176.133 176.870 -0.016 0.000 1.044 4 L CA -0.158 54.727 54.840 0.074 0.000 0.807 4 L CB 1.367 43.503 42.059 0.129 0.000 1.192 4 L HN 0.323 nan 8.230 nan 0.000 0.425 5 V N 4.993 124.843 119.914 -0.106 0.000 2.459 5 V HA 0.705 4.825 4.120 0.000 0.000 0.295 5 V C 0.200 176.190 176.094 -0.174 0.000 1.029 5 V CA -0.250 61.941 62.300 -0.181 0.000 0.874 5 V CB 1.515 33.135 31.823 -0.338 0.000 0.985 5 V HN 0.934 nan 8.190 nan 0.000 0.438 6 T N 3.684 118.152 114.554 -0.142 0.000 2.778 6 T HA 0.676 5.026 4.350 0.000 0.000 0.293 6 T C -1.310 173.307 174.700 -0.139 0.000 1.144 6 T CA -0.495 61.529 62.100 -0.127 0.000 1.010 6 T CB 1.916 70.760 68.868 -0.039 0.000 1.325 6 T HN 0.946 nan 8.240 nan 0.000 0.515 7 N N -0.010 118.621 118.700 -0.115 0.000 3.378 7 N HA 0.290 5.031 4.740 0.000 0.000 0.294 7 N C -0.652 174.825 175.510 -0.055 0.000 1.544 7 N CA -0.451 52.542 53.050 -0.095 0.000 0.872 7 N CB 0.677 39.078 38.487 -0.143 0.000 1.670 7 N HN 0.619 nan 8.380 nan 0.000 0.551 8 D N -1.803 118.577 120.400 -0.033 0.000 2.498 8 D HA 0.087 4.727 4.640 0.000 0.000 0.223 8 D C -0.576 175.740 176.300 0.027 0.000 1.125 8 D CA 0.065 54.064 54.000 -0.001 0.000 0.835 8 D CB 0.381 41.172 40.800 -0.014 0.000 1.086 8 D HN 0.427 nan 8.370 nan 0.000 0.510 9 D N 0.821 121.232 120.400 0.017 0.000 2.349 9 D HA 0.203 4.843 4.640 0.000 0.000 0.215 9 D C 1.213 177.546 176.300 0.056 0.000 1.016 9 D CA 0.764 54.791 54.000 0.046 0.000 0.870 9 D CB 0.931 41.763 40.800 0.053 0.000 0.917 9 D HN 0.417 nan 8.370 nan 0.000 0.524 10 G N 0.939 109.752 108.800 0.021 0.000 2.619 10 G HA2 -0.231 3.729 3.960 0.000 0.000 0.686 10 G HA3 -0.231 3.729 3.960 0.000 0.000 0.686 10 G C 0.370 175.254 174.900 -0.025 0.000 1.256 10 G CA -0.433 44.686 45.100 0.033 0.000 0.826 10 G HN 0.095 nan 8.290 nan 0.000 0.619 11 I N -0.091 120.429 120.570 -0.083 0.000 2.657 11 I HA 0.023 4.194 4.170 0.000 0.000 0.261 11 I C 1.852 177.894 176.117 -0.125 0.000 1.212 11 I CA 1.589 62.751 61.300 -0.229 0.000 1.453 11 I CB -0.196 37.498 38.000 -0.510 0.000 1.092 11 I HN 0.519 nan 8.210 nan 0.000 0.452 12 Y N -0.993 119.431 120.300 0.207 0.000 2.457 12 Y HA 0.305 4.855 4.550 0.000 0.000 0.263 12 Y C 1.537 177.595 175.900 0.263 0.000 1.164 12 Y CA -0.083 58.189 58.100 0.287 0.000 1.274 12 Y CB -0.281 38.293 38.460 0.189 0.000 1.097 12 Y HN -0.020 nan 8.280 nan 0.000 0.523 13 S N 3.255 119.099 115.700 0.241 0.000 2.498 13 S HA 0.041 4.511 4.470 0.000 0.000 0.281 13 S C -1.151 173.543 174.600 0.157 0.000 1.265 13 S CA -1.291 57.004 58.200 0.158 0.000 1.071 13 S CB 0.714 63.937 63.200 0.037 0.000 0.894 13 S HN 0.137 nan 8.310 nan 0.000 0.491 14 P HA -0.022 nan 4.420 nan 0.000 0.222 14 P C 1.480 178.634 177.300 -0.243 0.000 1.147 14 P CA 1.168 64.372 63.100 0.173 0.000 0.790 14 P CB -0.298 31.568 31.700 0.277 0.000 0.780 15 G N 0.587 109.188 108.800 -0.332 0.000 2.432 15 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 15 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 15 G C 1.497 176.046 174.900 -0.584 0.000 1.135 15 G CA 0.468 45.102 45.100 -0.775 0.000 0.767 15 G HN 0.255 nan 8.290 nan 0.000 0.550 16 L N -0.535 120.410 121.223 -0.465 0.000 2.017 16 L HA 0.069 4.409 4.340 0.000 0.000 0.208 16 L C 2.483 178.902 176.870 -0.753 0.000 1.073 16 L CA 1.596 56.047 54.840 -0.648 0.000 0.745 16 L CB -0.560 40.990 42.059 -0.848 0.000 0.894 16 L HN 0.416 nan 8.230 nan 0.000 0.432 17 W N -0.763 120.400 121.300 -0.229 0.000 2.467 17 W HA 0.073 4.733 4.660 0.000 0.000 0.275 17 W C 2.482 178.880 176.519 -0.201 0.000 1.239 17 W CA 0.795 58.037 57.345 -0.172 0.000 1.266 17 W CB -0.619 28.816 29.460 -0.042 0.000 1.112 17 W HN 0.238 nan 8.180 nan 0.000 0.576 18 A N 0.240 122.935 122.820 -0.208 0.000 1.930 18 A HA -0.158 4.162 4.320 0.000 0.000 0.217 18 A C 1.933 179.384 177.584 -0.221 0.000 1.175 18 A CA 1.499 53.400 52.037 -0.227 0.000 0.627 18 A CB -0.814 17.823 19.000 -0.605 0.000 0.815 18 A HN 0.269 nan 8.150 nan 0.000 0.443 19 L N -0.494 120.518 121.223 -0.351 0.000 2.109 19 L HA 0.079 4.419 4.340 0.000 0.000 0.207 19 L C 2.635 179.292 176.870 -0.355 0.000 1.086 19 L CA 1.921 56.534 54.840 -0.378 0.000 0.760 19 L CB -0.731 41.059 42.059 -0.448 0.000 0.910 19 L HN 0.320 nan 8.230 nan 0.000 0.437 20 A N -0.913 121.646 122.820 -0.434 0.000 1.902 20 A HA -0.203 4.117 4.320 0.000 0.000 0.217 20 A C 2.312 179.622 177.584 -0.457 0.000 1.181 20 A CA 1.666 53.316 52.037 -0.645 0.000 0.623 20 A CB -0.652 17.741 19.000 -1.012 0.000 0.818 20 A HN 0.517 nan 8.150 nan 0.000 0.443 21 E N 0.439 120.573 120.200 -0.109 0.000 2.072 21 E HA -0.112 4.238 4.350 0.000 0.000 0.191 21 E C 2.207 178.864 176.600 0.096 0.000 0.985 21 E CA 1.254 57.767 56.400 0.189 0.000 0.801 21 E CB -0.347 29.492 29.700 0.231 0.000 0.750 21 E HN 0.443 nan 8.360 nan 0.000 0.452 22 A N 1.409 124.244 122.820 0.025 0.000 1.877 22 A HA -0.080 4.240 4.320 0.000 0.000 0.216 22 A C 2.461 180.143 177.584 0.163 0.000 1.186 22 A CA 2.265 54.349 52.037 0.078 0.000 0.620 22 A CB -0.815 18.197 19.000 0.020 0.000 0.822 22 A HN 0.348 nan 8.150 nan 0.000 0.443 23 A N 0.382 123.228 122.820 0.044 0.000 2.019 23 A HA -0.075 4.245 4.320 0.000 0.000 0.219 23 A C 2.387 180.074 177.584 0.172 0.000 1.164 23 A CA 2.139 54.243 52.037 0.111 0.000 0.644 23 A CB -0.945 18.007 19.000 -0.081 0.000 0.805 23 A HN 1.020 nan 8.150 nan 0.000 0.449 24 S N -0.628 115.132 115.700 0.100 0.000 2.442 24 S HA -0.159 4.311 4.470 0.000 0.000 0.236 24 S C 1.494 176.127 174.600 0.055 0.000 1.007 24 S CA 1.120 59.394 58.200 0.124 0.000 0.965 24 S CB -0.320 63.045 63.200 0.276 0.000 0.773 24 S HN 0.570 nan 8.310 nan 0.000 0.504 25 Q N 0.066 119.861 119.800 -0.008 0.000 2.488 25 Q HA 0.192 4.532 4.340 0.000 0.000 0.211 25 Q C 0.490 176.182 176.000 -0.514 0.000 0.967 25 Q CA 0.701 56.337 55.803 -0.279 0.000 0.926 25 Q CB -0.503 27.977 28.738 -0.430 0.000 0.992 25 Q HN 0.793 nan 8.270 nan 0.000 0.506 26 F N -1.180 118.779 119.950 0.015 0.000 2.728 26 F HA 0.452 4.979 4.527 0.000 0.000 0.314 26 F C 1.145 176.961 175.800 0.028 0.000 1.094 26 F CA 0.147 58.161 58.000 0.025 0.000 1.217 26 F CB 1.246 40.267 39.000 0.035 0.000 1.056 26 F HN 0.001 nan 8.300 nan 0.000 0.577 27 G N -0.149 108.740 108.800 0.149 0.000 2.317 27 G HA2 0.146 4.107 3.960 0.000 0.000 0.293 27 G HA3 0.146 4.107 3.960 0.000 0.000 0.293 27 G C -1.597 173.327 174.900 0.041 0.000 1.287 27 G CA -1.047 44.113 45.100 0.101 0.000 0.850 27 G HN -0.107 nan 8.290 nan 0.000 0.515 28 E N -0.441 119.773 120.200 0.023 0.000 2.324 28 E HA 0.419 4.770 4.350 0.000 0.000 0.271 28 E C -0.418 175.993 176.600 -0.314 0.000 1.028 28 E CA -0.100 56.228 56.400 -0.121 0.000 0.890 28 E CB 1.688 31.392 29.700 0.007 0.000 1.004 28 E HN 0.261 nan 8.360 nan 0.000 0.431 29 V N 5.228 124.832 119.914 -0.516 0.000 2.459 29 V HA 0.403 4.523 4.120 0.000 0.000 0.295 29 V C -0.711 174.796 176.094 -0.979 0.000 1.029 29 V CA -0.550 61.422 62.300 -0.547 0.000 0.874 29 V CB 0.723 32.328 31.823 -0.362 0.000 0.985 29 V HN 0.471 nan 8.190 nan 0.000 0.438 30 F N 3.016 122.755 119.950 -0.352 0.000 2.551 30 F HA 0.707 5.234 4.527 0.000 0.000 0.316 30 F C -0.120 175.367 175.800 -0.521 0.000 1.089 30 F CA -0.952 56.618 58.000 -0.718 0.000 0.915 30 F CB 2.039 40.106 39.000 -1.555 0.000 1.186 30 F HN 0.141 nan 8.300 nan 0.000 0.456 31 V N 2.142 121.935 119.914 -0.202 0.000 2.513 31 V HA 0.876 4.996 4.120 0.000 0.000 0.299 31 V C -0.580 175.633 176.094 0.197 0.000 1.035 31 V CA -0.817 61.436 62.300 -0.077 0.000 0.889 31 V CB 1.615 33.347 31.823 -0.151 0.000 0.988 31 V HN 0.906 nan 8.190 nan 0.000 0.440 32 A N 3.649 126.552 122.820 0.139 0.000 2.530 32 A HA 0.913 5.233 4.320 0.000 0.000 0.279 32 A C -0.484 177.128 177.584 0.048 0.000 1.109 32 A CA 0.021 52.184 52.037 0.209 0.000 0.763 32 A CB 1.246 20.404 19.000 0.264 0.000 1.257 32 A HN 1.411 nan 8.150 nan 0.000 0.424 33 A N 3.313 126.139 122.820 0.010 0.000 2.469 33 A HA 1.001 5.321 4.320 0.000 0.000 0.299 33 A C -3.214 174.363 177.584 -0.012 0.000 1.098 33 A CA -1.951 50.054 52.037 -0.054 0.000 0.737 33 A CB 1.294 20.194 19.000 -0.166 0.000 1.312 33 A HN 0.457 nan 8.150 nan 0.000 0.414 34 P HA 0.139 nan 4.420 nan 0.000 0.271 34 P C -0.270 177.059 177.300 0.049 0.000 1.218 34 P CA 0.052 63.174 63.100 0.037 0.000 0.780 34 P CB 0.630 32.358 31.700 0.047 0.000 0.901 35 D N -0.204 120.249 120.400 0.089 0.000 2.317 35 D HA -0.041 4.599 4.640 0.000 0.000 0.211 35 D C 0.109 176.500 176.300 0.152 0.000 0.966 35 D CA 1.247 55.327 54.000 0.134 0.000 0.876 35 D CB -0.375 40.532 40.800 0.177 0.000 0.927 35 D HN 0.234 nan 8.370 nan 0.000 0.519 43 H N -0.123 118.966 119.070 0.031 0.000 2.916 43 H HA 0.548 5.104 4.556 0.000 0.000 0.262 43 H C 1.062 176.394 175.328 0.006 0.000 1.178 43 H CA 0.228 56.290 56.048 0.023 0.000 1.090 43 H CB 1.329 31.111 29.762 0.034 0.000 1.657 43 H HN 0.728 nan 8.280 nan 0.000 0.601 44 A N 0.935 123.813 122.820 0.096 0.000 2.269 44 A HA 0.502 4.822 4.320 0.000 0.000 0.327 44 A C -0.120 177.476 177.584 0.020 0.000 1.112 44 A CA -0.658 51.403 52.037 0.041 0.000 0.865 44 A CB 0.681 19.692 19.000 0.017 0.000 1.227 44 A HN 0.239 nan 8.150 nan 0.000 0.498 45 I N 1.419 121.990 120.570 0.000 0.000 2.598 45 I HA 0.039 4.209 4.170 0.000 0.000 0.284 45 I C 0.353 176.449 176.117 -0.034 0.000 1.140 45 I CA 0.322 61.620 61.300 -0.002 0.000 1.420 45 I CB 0.818 38.825 38.000 0.013 0.000 1.387 45 I HN 0.565 nan 8.210 nan 0.000 0.553 46 T N 7.866 122.383 114.554 -0.061 0.000 2.784 46 T HA 0.181 4.531 4.350 0.000 0.000 0.291 46 T C 1.208 175.814 174.700 -0.158 0.000 0.942 46 T CA 0.056 62.069 62.100 -0.146 0.000 1.161 46 T CB 0.240 68.985 68.868 -0.205 0.000 0.885 46 T HN 0.577 nan 8.240 nan 0.000 0.534 47 I N 0.503 120.981 120.570 -0.154 0.000 4.456 47 I HA 0.420 4.590 4.170 0.000 0.000 0.329 47 I C 2.030 178.077 176.117 -0.116 0.000 1.313 47 I CA -0.294 60.938 61.300 -0.112 0.000 1.205 47 I CB -0.085 37.879 38.000 -0.060 0.000 1.179 47 I HN 0.544 nan 8.210 nan 0.000 0.419 48 A N 1.410 124.140 122.820 -0.150 0.000 2.066 48 A HA 0.012 4.332 4.320 0.000 0.000 0.218 48 A C 0.732 178.319 177.584 0.004 0.000 1.157 48 A CA 1.630 53.628 52.037 -0.066 0.000 0.670 48 A CB -0.867 18.122 19.000 -0.019 0.000 0.804 48 A HN 0.868 nan 8.150 nan 0.000 0.453 49 H N -3.482 115.586 119.070 -0.005 0.000 3.014 49 H HA 0.613 5.169 4.556 0.000 0.000 0.337 49 H C -3.290 172.031 175.328 -0.012 0.000 1.320 49 H CA -2.104 53.941 56.048 -0.006 0.000 1.128 49 H CB -0.139 29.623 29.762 -0.000 0.000 1.862 49 H HN -0.050 nan 8.280 nan 0.000 0.536 50 P HA 0.188 nan 4.420 nan 0.000 0.269 50 P C -0.672 176.745 177.300 0.194 0.000 1.215 50 P CA -0.352 62.821 63.100 0.122 0.000 0.780 50 P CB 1.234 32.977 31.700 0.072 0.000 0.898 51 V N 3.478 123.431 119.914 0.065 0.000 2.628 51 V HA 0.389 4.509 4.120 0.000 0.000 0.306 51 V C 0.621 176.696 176.094 -0.031 0.000 1.045 51 V CA -0.899 61.430 62.300 0.049 0.000 0.905 51 V CB 1.845 33.668 31.823 0.000 0.000 0.997 51 V HN 0.519 nan 8.190 nan 0.000 0.436 52 R N 2.454 122.915 120.500 -0.065 0.000 2.457 52 R HA 0.852 5.192 4.340 0.000 0.000 0.284 52 R C -0.355 175.716 176.300 -0.381 0.000 1.024 52 R CA -0.386 55.571 56.100 -0.240 0.000 1.025 52 R CB 1.457 31.626 30.300 -0.218 0.000 1.063 52 R HN 0.864 nan 8.270 nan 0.000 0.493 53 A N 2.630 125.104 122.820 -0.577 0.000 2.488 53 A HA 0.636 4.956 4.320 0.000 0.000 0.295 53 A C -1.778 175.600 177.584 -0.344 0.000 1.045 53 A CA -0.727 51.092 52.037 -0.363 0.000 0.703 53 A CB 1.117 20.040 19.000 -0.127 0.000 1.271 53 A HN 0.588 nan 8.150 nan 0.000 0.400 54 Y N 0.901 121.388 120.300 0.311 0.000 2.462 54 Y HA 0.571 5.121 4.550 0.000 0.000 0.346 54 Y C -2.543 173.437 175.900 0.134 0.000 0.976 54 Y CA -2.817 55.434 58.100 0.250 0.000 1.044 54 Y CB 1.511 40.069 38.460 0.163 0.000 1.230 54 Y HN 0.434 nan 8.280 nan 0.000 0.455 55 P HA -0.021 nan 4.420 nan 0.000 0.264 55 P C -0.715 176.576 177.300 -0.015 0.000 1.183 55 P CA 0.662 63.523 63.100 -0.398 0.000 0.763 55 P CB 0.339 31.902 31.700 -0.228 0.000 0.807 56 H N 3.692 122.705 119.070 -0.095 0.000 2.679 56 H HA 0.393 4.949 4.556 0.000 0.000 0.360 56 H C -2.676 172.666 175.328 0.023 0.000 1.105 56 H CA -2.428 53.635 56.048 0.025 0.000 1.196 56 H CB 1.854 31.671 29.762 0.091 0.000 1.636 56 H HN 0.183 nan 8.280 nan 0.000 0.531 57 P HA 0.073 nan 4.420 nan 0.000 0.282 57 P C -0.400 176.754 177.300 -0.244 0.000 1.274 57 P CA -0.347 62.614 63.100 -0.232 0.000 0.770 57 P CB 0.765 32.318 31.700 -0.244 0.000 0.867 58 S N 4.060 119.667 115.700 -0.155 0.000 2.589 58 S HA 0.322 4.792 4.470 0.000 0.000 0.265 58 S C -2.170 172.135 174.600 -0.492 0.000 1.342 58 S CA -1.031 56.903 58.200 -0.442 0.000 1.005 58 S CB -0.912 62.078 63.200 -0.350 0.000 0.909 58 S HN 0.252 nan 8.310 nan 0.000 0.555 59 P HA 0.121 nan 4.420 nan 0.000 0.267 59 P C 0.711 177.828 177.300 -0.305 0.000 1.200 59 P CA -0.247 62.567 63.100 -0.477 0.000 0.772 59 P CB 0.272 31.614 31.700 -0.598 0.000 0.855 60 L N 1.505 122.575 121.223 -0.254 0.000 2.046 60 L HA -0.156 4.184 4.340 0.000 0.000 0.208 60 L C 1.256 177.892 176.870 -0.391 0.000 1.077 60 L CA 1.359 56.002 54.840 -0.327 0.000 0.747 60 L CB -0.668 41.149 42.059 -0.403 0.000 0.896 60 L HN 0.519 nan 8.230 nan 0.000 0.432 61 H N 0.195 119.220 119.070 -0.075 0.000 2.595 61 H HA 0.599 5.155 4.556 0.000 0.000 0.264 61 H C -0.288 175.021 175.328 -0.032 0.000 1.503 61 H CA 0.194 56.218 56.048 -0.041 0.000 1.142 61 H CB 0.040 29.795 29.762 -0.011 0.000 1.554 61 H HN 0.237 nan 8.280 nan 0.000 0.501 62 A N 1.136 123.954 122.820 -0.004 0.000 2.604 62 A HA 0.534 4.854 4.320 0.000 0.000 0.295 62 A C -2.746 174.790 177.584 -0.081 0.000 1.067 62 A CA -1.462 50.587 52.037 0.020 0.000 0.683 62 A CB 1.235 20.251 19.000 0.026 0.000 1.281 62 A HN 0.035 nan 8.150 nan 0.000 0.407 63 P HA 0.242 nan 4.420 nan 0.000 0.269 63 P C -0.454 176.475 177.300 -0.618 0.000 1.217 63 P CA 0.283 63.177 63.100 -0.344 0.000 0.783 63 P CB 0.210 31.666 31.700 -0.407 0.000 0.898 64 H N 1.032 119.745 119.070 -0.594 0.000 2.732 64 H HA 0.402 4.958 4.556 0.000 0.000 0.351 64 H C -1.079 173.784 175.328 -0.774 0.000 1.090 64 H CA 0.553 56.303 56.048 -0.497 0.000 1.431 64 H CB -0.075 29.521 29.762 -0.277 0.000 1.447 64 H HN 0.133 nan 8.280 nan 0.000 0.582 65 F N 4.885 124.338 119.950 -0.828 0.000 2.574 65 F HA 0.308 4.835 4.527 0.000 0.000 0.313 65 F C -2.268 173.168 175.800 -0.607 0.000 1.130 65 F CA -2.558 55.130 58.000 -0.520 0.000 0.936 65 F CB 1.820 40.758 39.000 -0.102 0.000 1.219 65 F HN 0.511 nan 8.300 nan 0.000 0.445 66 P HA 0.414 nan 4.420 nan 0.000 0.268 66 P C -1.079 176.366 177.300 0.240 0.000 1.205 66 P CA 0.049 63.249 63.100 0.167 0.000 0.771 66 P CB 1.248 33.209 31.700 0.435 0.000 0.858 67 A N 2.854 125.857 122.820 0.305 0.000 2.594 67 A HA 0.715 5.035 4.320 0.000 0.000 0.295 67 A C -1.954 175.812 177.584 0.303 0.000 1.071 67 A CA -0.474 51.801 52.037 0.396 0.000 0.685 67 A CB 1.234 20.497 19.000 0.439 0.000 1.285 67 A HN 0.400 nan 8.150 nan 0.000 0.405 68 Y N 0.369 120.884 120.300 0.358 0.000 2.442 68 Y HA 0.596 5.146 4.550 0.000 0.000 0.344 68 Y C 0.532 176.525 175.900 0.155 0.000 0.976 68 Y CA -0.523 57.736 58.100 0.265 0.000 1.040 68 Y CB 2.114 40.690 38.460 0.193 0.000 1.228 68 Y HN 0.798 nan 8.280 nan 0.000 0.451 69 R N 1.566 122.236 120.500 0.284 0.000 2.294 69 R HA 0.791 5.131 4.340 0.000 0.000 0.319 69 R C -1.816 174.579 176.300 0.157 0.000 0.984 69 R CA -0.719 55.463 56.100 0.138 0.000 0.861 69 R CB 1.004 31.363 30.300 0.099 0.000 1.104 69 R HN 0.362 nan 8.270 nan 0.000 0.451 70 V N 4.086 124.055 119.914 0.093 0.000 2.435 70 V HA 0.351 4.471 4.120 0.000 0.000 0.290 70 V C 0.523 176.646 176.094 0.048 0.000 1.030 70 V CA -0.973 61.352 62.300 0.041 0.000 0.881 70 V CB 1.547 33.389 31.823 0.032 0.000 0.983 70 V HN 0.771 nan 8.190 nan 0.000 0.445 71 R N 3.540 124.055 120.500 0.024 0.000 3.701 71 R HA 0.544 4.884 4.340 0.000 0.000 0.210 71 R C 0.436 176.774 176.300 0.063 0.000 1.598 71 R CA 0.033 56.173 56.100 0.067 0.000 1.427 71 R CB 0.457 30.806 30.300 0.083 0.000 1.339 71 R HN 0.947 nan 8.270 nan 0.000 0.720 72 G N -0.222 108.614 108.800 0.061 0.000 2.561 72 G HA2 0.151 4.112 3.960 0.000 0.000 0.310 72 G HA3 0.151 4.112 3.960 0.000 0.000 0.310 72 G C -0.531 174.406 174.900 0.062 0.000 1.292 72 G CA -0.586 44.549 45.100 0.058 0.000 0.811 72 G HN 0.203 nan 8.290 nan 0.000 0.482 73 T N -1.319 113.271 114.554 0.061 0.000 2.816 73 T HA 0.509 4.859 4.350 0.000 0.000 0.282 73 T C -1.690 173.050 174.700 0.067 0.000 0.993 73 T CA -1.043 61.107 62.100 0.084 0.000 0.994 73 T CB 1.935 70.863 68.868 0.099 0.000 1.025 73 T HN 0.105 nan 8.240 nan 0.000 0.529 74 P HA 0.011 nan 4.420 nan 0.000 0.217 74 P C 1.584 178.903 177.300 0.033 0.000 1.150 74 P CA 1.356 64.473 63.100 0.028 0.000 0.832 74 P CB -0.287 31.406 31.700 -0.011 0.000 0.787 75 A N -0.326 122.519 122.820 0.041 0.000 1.969 75 A HA -0.193 4.127 4.320 0.000 0.000 0.218 75 A C 1.956 179.579 177.584 0.064 0.000 1.169 75 A CA 1.762 53.824 52.037 0.042 0.000 0.635 75 A CB -1.253 17.764 19.000 0.027 0.000 0.810 75 A HN 0.082 nan 8.150 nan 0.000 0.445 76 D N -0.328 120.103 120.400 0.050 0.000 2.144 76 D HA -0.119 4.521 4.640 0.000 0.000 0.199 76 D C 1.983 178.306 176.300 0.039 0.000 0.984 76 D CA 1.323 55.345 54.000 0.038 0.000 0.834 76 D CB -0.545 40.266 40.800 0.019 0.000 0.955 76 D HN 0.449 nan 8.370 nan 0.000 0.465 77 C N 0.321 119.648 119.300 0.044 0.000 2.413 77 C HA -0.076 4.384 4.460 0.000 0.000 0.277 77 C C 2.919 177.952 174.990 0.071 0.000 1.265 77 C CA 0.179 59.226 59.018 0.049 0.000 1.752 77 C CB -0.804 26.963 27.740 0.045 0.000 1.998 77 C HN 0.170 nan 8.230 nan 0.000 0.489 78 V N 1.306 121.276 119.914 0.094 0.000 2.323 78 V HA -0.161 3.960 4.120 0.000 0.000 0.244 78 V C 2.738 178.921 176.094 0.148 0.000 1.041 78 V CA 2.153 64.537 62.300 0.141 0.000 1.025 78 V CB -1.329 30.606 31.823 0.187 0.000 0.656 78 V HN 0.568 nan 8.190 nan 0.000 0.451 79 A N -0.049 122.879 122.820 0.181 0.000 1.908 79 A HA -0.219 4.101 4.320 0.000 0.000 0.218 79 A C 2.180 179.743 177.584 -0.035 0.000 1.181 79 A CA 2.246 54.342 52.037 0.098 0.000 0.627 79 A CB -0.615 18.468 19.000 0.137 0.000 0.818 79 A HN 0.448 nan 8.150 nan 0.000 0.445 80 L N 0.027 121.233 121.223 -0.030 0.000 2.027 80 L HA 0.026 4.366 4.340 0.000 0.000 0.206 80 L C 2.424 179.220 176.870 -0.122 0.000 1.074 80 L CA 2.351 57.135 54.840 -0.094 0.000 0.745 80 L CB -1.132 40.858 42.059 -0.115 0.000 0.898 80 L HN 0.296 nan 8.230 nan 0.000 0.433 81 G N -0.342 108.442 108.800 -0.027 0.000 2.442 81 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 81 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 81 G C 1.574 176.494 174.900 0.034 0.000 1.141 81 G CA 1.096 46.248 45.100 0.086 0.000 0.763 81 G HN 0.441 nan 8.290 nan 0.000 0.554 82 L N -0.494 120.712 121.223 -0.028 0.000 2.291 82 L HA -0.004 4.337 4.340 0.000 0.000 0.214 82 L C 2.507 179.302 176.870 -0.125 0.000 1.120 82 L CA 1.126 55.912 54.840 -0.089 0.000 0.799 82 L CB -0.344 41.592 42.059 -0.205 0.000 0.925 82 L HN 0.326 nan 8.230 nan 0.000 0.446 83 H N 0.358 119.281 119.070 -0.245 0.000 2.329 83 H HA -0.017 4.539 4.556 0.000 0.000 0.306 83 H C 2.140 177.274 175.328 -0.324 0.000 1.062 83 H CA 1.332 57.223 56.048 -0.260 0.000 1.364 83 H CB 0.078 29.689 29.762 -0.251 0.000 1.409 83 H HN 0.085 nan 8.280 nan 0.000 0.519 84 L N -0.893 119.983 121.223 -0.577 0.000 2.109 84 L HA -0.051 4.289 4.340 0.000 0.000 0.207 84 L C 0.900 177.283 176.870 -0.811 0.000 1.086 84 L CA 0.854 55.176 54.840 -0.863 0.000 0.760 84 L CB -0.111 41.169 42.059 -1.299 0.000 0.910 84 L HN 0.237 nan 8.230 nan 0.000 0.437 85 F N -0.261 119.488 119.950 -0.336 0.000 2.668 85 F HA 0.350 4.877 4.527 0.000 0.000 0.301 85 F C 1.445 176.974 175.800 -0.451 0.000 1.106 85 F CA -1.000 56.673 58.000 -0.545 0.000 1.289 85 F CB -0.712 37.834 39.000 -0.756 0.000 1.006 85 F HN -0.164 nan 8.300 nan 0.000 0.535 86 G N 2.540 111.228 108.800 -0.186 0.000 2.491 86 G HA2 0.347 4.307 3.960 0.000 0.000 0.238 86 G HA3 0.347 4.307 3.960 0.000 0.000 0.238 86 G C -2.108 172.722 174.900 -0.117 0.000 1.277 86 G CA -0.624 44.394 45.100 -0.137 0.000 0.851 86 G HN -0.004 nan 8.290 nan 0.000 0.573 87 P HA 0.453 nan 4.420 nan 0.000 0.284 87 P C -0.877 176.414 177.300 -0.015 0.000 1.258 87 P CA -0.477 62.594 63.100 -0.047 0.000 0.824 87 P CB 1.928 33.611 31.700 -0.028 0.000 1.038 88 V N 2.061 121.973 119.914 -0.003 0.000 2.628 88 V HA 0.201 4.321 4.120 0.000 0.000 0.306 88 V C 0.698 176.814 176.094 0.035 0.000 1.045 88 V CA -0.270 62.055 62.300 0.043 0.000 0.905 88 V CB 1.867 33.724 31.823 0.057 0.000 0.997 88 V HN 0.563 nan 8.190 nan 0.000 0.436 89 D N 2.038 122.470 120.400 0.054 0.000 2.379 89 D HA 0.182 4.822 4.640 0.000 0.000 0.218 89 D C 0.017 176.323 176.300 0.011 0.000 1.006 89 D CA 0.651 54.671 54.000 0.033 0.000 0.893 89 D CB 1.291 42.123 40.800 0.053 0.000 1.019 89 D HN 0.277 nan 8.370 nan 0.000 0.503 90 L N 0.834 122.076 121.223 0.032 0.000 2.422 90 L HA 0.397 4.737 4.340 0.000 0.000 0.264 90 L C -1.544 175.347 176.870 0.035 0.000 0.984 90 L CA -0.767 54.077 54.840 0.007 0.000 0.819 90 L CB 2.584 44.665 42.059 0.037 0.000 1.330 90 L HN -0.350 nan 8.230 nan 0.000 0.410 91 V N 5.893 125.822 119.914 0.025 0.000 2.409 91 V HA 0.511 4.631 4.120 0.000 0.000 0.291 91 V C -0.354 175.783 176.094 0.072 0.000 1.020 91 V CA -0.444 61.886 62.300 0.051 0.000 0.848 91 V CB 1.502 33.363 31.823 0.063 0.000 0.990 91 V HN 0.589 nan 8.190 nan 0.000 0.430 92 L N 3.794 125.056 121.223 0.066 0.000 2.341 92 L HA 0.662 5.002 4.340 0.000 0.000 0.278 92 L C -0.019 176.889 176.870 0.063 0.000 1.005 92 L CA -0.229 54.686 54.840 0.125 0.000 0.818 92 L CB 2.064 44.149 42.059 0.043 0.000 1.259 92 L HN 0.627 nan 8.230 nan 0.000 0.418 93 S N 1.644 117.426 115.700 0.137 0.000 2.519 93 S HA 0.924 5.394 4.470 0.000 0.000 0.309 93 S C -0.159 174.503 174.600 0.102 0.000 1.100 93 S CA 0.289 58.523 58.200 0.057 0.000 1.059 93 S CB 1.438 64.657 63.200 0.031 0.000 1.008 93 S HN 1.018 nan 8.310 nan 0.000 0.478 94 G N 2.213 111.006 108.800 -0.012 0.000 2.270 94 G HA2 0.035 3.995 3.960 0.000 0.000 0.268 94 G HA3 0.035 3.995 3.960 0.000 0.000 0.268 94 G C -1.390 173.416 174.900 -0.157 0.000 1.312 94 G CA -0.336 44.759 45.100 -0.009 0.000 1.050 94 G HN 1.049 nan 8.290 nan 0.000 0.474 95 V N 1.472 121.283 119.914 -0.173 0.000 2.455 95 V HA 0.374 4.494 4.120 0.000 0.000 0.273 95 V C 0.848 176.976 176.094 0.058 0.000 1.045 95 V CA -0.197 62.109 62.300 0.012 0.000 0.976 95 V CB 0.958 32.825 31.823 0.074 0.000 0.993 95 V HN 0.755 nan 8.190 nan 0.000 0.475 96 N N 4.141 122.898 118.700 0.095 0.000 2.492 96 N HA 0.132 4.872 4.740 0.000 0.000 0.262 96 N C -0.562 175.025 175.510 0.128 0.000 1.202 96 N CA -0.368 52.732 53.050 0.084 0.000 0.926 96 N CB 0.660 39.182 38.487 0.060 0.000 1.078 96 N HN 0.460 nan 8.380 nan 0.000 0.454 97 L N 3.202 124.499 121.223 0.124 0.000 2.404 97 L HA 0.473 4.813 4.340 0.000 0.000 0.277 97 L C 0.775 177.698 176.870 0.089 0.000 1.184 97 L CA 0.139 55.060 54.840 0.134 0.000 1.013 97 L CB -0.532 41.609 42.059 0.137 0.000 1.318 97 L HN 0.746 nan 8.230 nan 0.000 0.435 98 G N 0.683 109.527 108.800 0.074 0.000 2.351 98 G HA2 0.170 4.130 3.960 0.000 0.000 0.472 98 G HA3 0.170 4.130 3.960 0.000 0.000 0.472 98 G C -0.530 174.393 174.900 0.039 0.000 1.570 98 G CA -0.505 44.626 45.100 0.051 0.000 0.921 98 G HN 0.550 nan 8.290 nan 0.000 0.674 99 S N -0.183 115.531 115.700 0.022 0.000 2.584 99 S HA 0.521 4.992 4.470 0.000 0.000 0.270 99 S C 0.299 174.896 174.600 -0.005 0.000 1.346 99 S CA 0.094 58.296 58.200 0.004 0.000 1.018 99 S CB 1.231 64.427 63.200 -0.007 0.000 0.899 99 S HN 0.751 nan 8.310 nan 0.000 0.542 100 N N 1.136 119.821 118.700 -0.024 0.000 2.750 100 N HA 0.416 5.156 4.740 0.000 0.000 0.253 100 N C -1.523 173.952 175.510 -0.060 0.000 1.408 100 N CA -0.164 52.862 53.050 -0.040 0.000 0.780 100 N CB 0.760 39.225 38.487 -0.037 0.000 1.191 100 N HN 0.494 nan 8.380 nan 0.000 0.511 101 L N 0.172 121.354 121.223 -0.068 0.000 2.342 101 L HA 0.718 5.058 4.340 0.000 0.000 0.271 101 L C 1.401 178.232 176.870 -0.065 0.000 1.008 101 L CA -0.693 54.115 54.840 -0.054 0.000 0.818 101 L CB 1.604 43.647 42.059 -0.027 0.000 1.296 101 L HN 0.491 nan 8.230 nan 0.000 0.427 102 G N 1.471 110.269 108.800 -0.003 0.000 2.672 102 G HA2 -0.460 3.500 3.960 0.000 0.000 0.324 102 G HA3 -0.460 3.500 3.960 0.000 0.000 0.324 102 G C 0.805 175.755 174.900 0.084 0.000 1.286 102 G CA 1.282 46.422 45.100 0.066 0.000 1.004 102 G HN 1.137 nan 8.290 nan 0.000 0.548 103 H N 0.251 119.427 119.070 0.178 0.000 2.457 103 H HA 0.126 4.682 4.556 0.000 0.000 0.297 103 H C 2.171 177.625 175.328 0.210 0.000 1.092 103 H CA 1.977 58.146 56.048 0.202 0.000 1.309 103 H CB -0.429 29.378 29.762 0.076 0.000 1.382 103 H HN 0.704 nan 8.280 nan 0.000 0.535 104 E N 0.645 120.563 120.200 -0.470 0.000 2.209 104 E HA -0.118 4.232 4.350 0.000 0.000 0.196 104 E C 1.964 178.556 176.600 -0.013 0.000 0.993 104 E CA 1.212 57.489 56.400 -0.204 0.000 0.819 104 E CB -0.111 29.448 29.700 -0.236 0.000 0.745 104 E HN 0.627 nan 8.360 nan 0.000 0.477 105 I N -0.251 120.303 120.570 -0.027 0.000 2.264 105 I HA -0.267 3.903 4.170 0.000 0.000 0.248 105 I C 1.824 177.886 176.117 -0.092 0.000 1.111 105 I CA 1.148 62.402 61.300 -0.077 0.000 1.382 105 I CB -0.350 37.567 38.000 -0.138 0.000 1.060 105 I HN 0.250 nan 8.210 nan 0.000 0.418 106 W N 0.570 121.738 121.300 -0.220 0.000 2.321 106 W HA -0.204 4.456 4.660 0.000 0.000 0.306 106 W C 2.454 178.779 176.519 -0.323 0.000 1.217 106 W CA 1.248 58.394 57.345 -0.332 0.000 1.257 106 W CB -0.470 28.659 29.460 -0.552 0.000 1.145 106 W HN 0.224 nan 8.180 nan 0.000 0.509 107 H N -1.638 117.607 119.070 0.291 0.000 2.551 107 H HA 0.199 4.755 4.556 0.000 0.000 0.271 107 H C 0.681 176.144 175.328 0.225 0.000 0.984 107 H CA 0.445 56.643 56.048 0.249 0.000 1.164 107 H CB -0.237 29.643 29.762 0.196 0.000 1.437 107 H HN -0.133 nan 8.280 nan 0.000 0.550 108 S N 0.861 116.648 115.700 0.145 0.000 2.510 108 S HA 0.205 4.675 4.470 0.000 0.000 0.279 108 S C 1.600 176.037 174.600 -0.271 0.000 1.284 108 S CA -0.147 58.057 58.200 0.007 0.000 1.059 108 S CB 0.880 64.059 63.200 -0.035 0.000 0.901 108 S HN 0.476 nan 8.310 nan 0.000 0.491 109 G N 3.691 112.205 108.800 -0.477 0.000 2.421 109 G HA2 -0.109 3.851 3.960 0.000 0.000 0.217 109 G HA3 -0.109 3.851 3.960 0.000 0.000 0.217 109 G C 1.286 175.966 174.900 -0.365 0.000 1.143 109 G CA 0.998 45.526 45.100 -0.953 0.000 0.784 109 G HN 0.718 nan 8.290 nan 0.000 0.541 110 T N 0.990 115.434 114.554 -0.184 0.000 2.708 110 T HA -0.126 4.224 4.350 0.000 0.000 0.266 110 T C 2.540 177.180 174.700 -0.099 0.000 1.037 110 T CA 1.332 63.375 62.100 -0.095 0.000 1.146 110 T CB -0.279 68.565 68.868 -0.040 0.000 0.865 110 T HN 0.059 nan 8.240 nan 0.000 0.435 111 V N 1.667 121.509 119.914 -0.119 0.000 2.427 111 V HA -0.132 3.988 4.120 0.000 0.000 0.248 111 V C 2.872 178.892 176.094 -0.123 0.000 1.051 111 V CA 1.517 63.748 62.300 -0.116 0.000 1.048 111 V CB -1.187 30.561 31.823 -0.126 0.000 0.666 111 V HN 0.528 nan 8.190 nan 0.000 0.456 112 A N 0.050 122.770 122.820 -0.167 0.000 1.940 112 A HA -0.145 4.175 4.320 0.000 0.000 0.219 112 A C 2.420 179.950 177.584 -0.089 0.000 1.176 112 A CA 2.119 54.077 52.037 -0.132 0.000 0.631 112 A CB -0.673 18.220 19.000 -0.179 0.000 0.814 112 A HN 0.567 nan 8.150 nan 0.000 0.446 113 A N -0.131 122.636 122.820 -0.088 0.000 1.873 113 A HA 0.183 4.503 4.320 0.000 0.000 0.215 113 A C 2.538 180.113 177.584 -0.015 0.000 1.186 113 A CA 2.075 54.090 52.037 -0.036 0.000 0.616 113 A CB -1.104 17.878 19.000 -0.029 0.000 0.823 113 A HN 1.064 nan 8.150 nan 0.000 0.442 114 A N -0.117 122.688 122.820 -0.024 0.000 1.883 114 A HA -0.207 4.113 4.320 0.000 0.000 0.217 114 A C 2.137 179.715 177.584 -0.010 0.000 1.186 114 A CA 2.177 54.210 52.037 -0.008 0.000 0.624 114 A CB -0.525 18.460 19.000 -0.026 0.000 0.822 114 A HN 0.566 nan 8.150 nan 0.000 0.444 115 K N -0.903 119.469 120.400 -0.045 0.000 2.103 115 K HA -0.267 4.053 4.320 0.000 0.000 0.207 115 K C 2.265 178.848 176.600 -0.029 0.000 1.048 115 K CA 1.844 58.109 56.287 -0.037 0.000 0.930 115 K CB -0.147 32.306 32.500 -0.078 0.000 0.716 115 K HN 0.435 nan 8.250 nan 0.000 0.444 116 Q N 0.078 119.836 119.800 -0.070 0.000 2.084 116 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 116 Q C 1.870 177.787 176.000 -0.138 0.000 0.978 116 Q CA 2.172 57.871 55.803 -0.174 0.000 0.844 116 Q CB -0.726 27.942 28.738 -0.117 0.000 0.898 116 Q HN 0.439 nan 8.270 nan 0.000 0.426 117 G N -0.864 107.965 108.800 0.048 0.000 2.440 117 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 117 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 117 G C 1.273 176.249 174.900 0.127 0.000 1.154 117 G CA 0.918 46.111 45.100 0.156 0.000 0.767 117 G HN 0.488 nan 8.290 nan 0.000 0.552 118 Y N 0.977 121.240 120.300 -0.061 0.000 2.224 118 Y HA 0.059 4.609 4.550 0.000 0.000 0.289 118 Y C 2.541 178.392 175.900 -0.081 0.000 1.146 118 Y CA 0.995 59.050 58.100 -0.075 0.000 1.182 118 Y CB -0.147 38.262 38.460 -0.085 0.000 0.983 118 Y HN 0.103 nan 8.280 nan 0.000 0.524 119 L N -1.414 119.753 121.223 -0.093 0.000 2.362 119 L HA -0.195 4.145 4.340 0.000 0.000 0.219 119 L C 1.184 177.924 176.870 -0.216 0.000 1.134 119 L CA 0.677 55.382 54.840 -0.225 0.000 0.807 119 L CB -0.420 41.450 42.059 -0.315 0.000 0.927 119 L HN 0.149 nan 8.230 nan 0.000 0.447 120 F N -0.345 119.553 119.950 -0.086 0.000 2.765 120 F HA 0.274 4.801 4.527 0.000 0.000 0.302 120 F C 1.738 177.467 175.800 -0.118 0.000 1.111 120 F CA 0.194 58.144 58.000 -0.083 0.000 1.359 120 F CB -0.192 38.778 39.000 -0.050 0.000 1.097 120 F HN 0.106 nan 8.300 nan 0.000 0.577 121 G N 0.522 109.294 108.800 -0.047 0.000 2.141 121 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 121 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 121 G C 0.096 174.931 174.900 -0.108 0.000 0.982 121 G CA 0.026 45.042 45.100 -0.140 0.000 0.662 121 G HN 0.269 nan 8.290 nan 0.000 0.527 122 L N 0.236 121.429 121.223 -0.051 0.000 2.331 122 L HA 0.723 5.064 4.340 0.000 0.000 0.268 122 L C 0.850 177.684 176.870 -0.062 0.000 1.015 122 L CA -1.034 53.782 54.840 -0.039 0.000 0.807 122 L CB 1.593 43.657 42.059 0.010 0.000 1.293 122 L HN 0.089 nan 8.230 nan 0.000 0.451 123 S N 0.121 115.696 115.700 -0.207 0.000 2.601 123 S HA 0.724 5.194 4.470 0.000 0.000 0.271 123 S C -0.223 174.113 174.600 -0.440 0.000 1.305 123 S CA -0.480 57.371 58.200 -0.583 0.000 1.022 123 S CB 1.469 63.978 63.200 -1.152 0.000 0.940 123 S HN 0.684 nan 8.310 nan 0.000 0.525 124 A N 0.849 123.391 122.820 -0.462 0.000 2.604 124 A HA 0.848 5.168 4.320 0.000 0.000 0.295 124 A C -1.299 176.338 177.584 0.088 0.000 1.067 124 A CA -0.495 51.486 52.037 -0.094 0.000 0.683 124 A CB 1.195 20.192 19.000 -0.005 0.000 1.281 124 A HN 1.188 nan 8.150 nan 0.000 0.407 125 A N 0.001 122.912 122.820 0.152 0.000 2.549 125 A HA 0.949 5.269 4.320 0.000 0.000 0.297 125 A C -0.348 177.244 177.584 0.013 0.000 1.061 125 A CA 0.070 52.149 52.037 0.069 0.000 0.690 125 A CB 1.299 20.343 19.000 0.073 0.000 1.287 125 A HN 2.542 nan 8.150 nan 0.000 0.402 126 A N 0.773 123.491 122.820 -0.171 0.000 2.325 126 A HA 0.897 5.217 4.320 0.000 0.000 0.333 126 A C -1.127 176.291 177.584 -0.276 0.000 1.155 126 A CA -0.369 51.625 52.037 -0.073 0.000 0.814 126 A CB 0.439 19.390 19.000 -0.082 0.000 1.206 126 A HN 0.826 nan 8.150 nan 0.000 0.482 127 F N 0.812 120.749 119.950 -0.022 0.000 2.556 127 F HA 0.624 5.152 4.527 0.000 0.000 0.314 127 F C 0.454 176.254 175.800 0.001 0.000 1.106 127 F CA -0.158 57.838 58.000 -0.007 0.000 0.911 127 F CB 2.842 41.845 39.000 0.005 0.000 1.190 127 F HN 0.509 nan 8.300 nan 0.000 0.448 128 S N 1.283 117.079 115.700 0.159 0.000 2.588 128 S HA 0.768 5.239 4.470 0.000 0.000 0.275 128 S C -1.431 173.230 174.600 0.101 0.000 1.130 128 S CA -0.828 57.438 58.200 0.110 0.000 0.855 128 S CB 2.455 65.679 63.200 0.041 0.000 1.116 128 S HN 0.288 nan 8.310 nan 0.000 0.472 129 V N 2.846 122.818 119.914 0.096 0.000 2.483 129 V HA 0.409 4.530 4.120 0.000 0.000 0.297 129 V C -2.728 173.378 176.094 0.020 0.000 1.027 129 V CA -2.089 60.242 62.300 0.053 0.000 0.855 129 V CB 1.794 33.653 31.823 0.059 0.000 0.995 129 V HN 0.606 nan 8.190 nan 0.000 0.424 130 P HA 0.261 nan 4.420 nan 0.000 0.269 130 P C -0.912 176.375 177.300 -0.022 0.000 1.252 130 P CA -0.045 63.045 63.100 -0.016 0.000 0.780 130 P CB 0.387 32.066 31.700 -0.036 0.000 0.829 135 V N 1.397 121.293 119.914 -0.030 0.000 2.789 135 V HA 0.541 4.661 4.120 0.000 0.000 0.311 135 V C -2.575 173.451 176.094 -0.113 0.000 1.073 135 V CA -1.914 60.366 62.300 -0.033 0.000 0.921 135 V CB 2.036 33.863 31.823 0.006 0.000 1.009 135 V HN 0.453 nan 8.190 nan 0.000 0.426 136 P HA 0.281 nan 4.420 nan 0.000 0.272 136 P C -1.541 175.449 177.300 -0.516 0.000 1.223 136 P CA -0.002 62.817 63.100 -0.468 0.000 0.784 136 P CB 0.358 31.548 31.700 -0.850 0.000 0.923 137 D N 1.007 121.150 120.400 -0.429 0.000 2.477 137 D HA 0.171 4.811 4.640 0.000 0.000 0.239 137 D C -0.039 176.116 176.300 -0.241 0.000 1.102 137 D CA -0.437 53.421 54.000 -0.236 0.000 0.901 137 D CB -0.305 40.436 40.800 -0.097 0.000 1.026 137 D HN 0.061 nan 8.370 nan 0.000 0.515 138 F N 2.198 122.188 119.950 0.067 0.000 2.546 138 F HA 0.069 4.596 4.527 0.000 0.000 0.298 138 F C 2.343 178.189 175.800 0.076 0.000 1.120 138 F CA 0.707 58.751 58.000 0.074 0.000 1.456 138 F CB -0.371 38.675 39.000 0.076 0.000 1.088 138 F HN 0.518 nan 8.300 nan 0.000 0.572 139 A N 0.042 122.971 122.820 0.181 0.000 1.898 139 A HA 0.071 4.391 4.320 0.000 0.000 0.214 139 A C 2.574 180.224 177.584 0.111 0.000 1.183 139 A CA 1.457 53.575 52.037 0.134 0.000 0.622 139 A CB -1.348 17.707 19.000 0.091 0.000 0.824 139 A HN 0.356 nan 8.150 nan 0.000 0.444 140 G N -0.714 108.140 108.800 0.090 0.000 2.511 140 G HA2 0.043 4.003 3.960 0.000 0.000 0.217 140 G HA3 0.043 4.003 3.960 0.000 0.000 0.217 140 G C 1.390 176.392 174.900 0.169 0.000 1.133 140 G CA 0.655 45.816 45.100 0.101 0.000 0.792 140 G HN 0.402 nan 8.290 nan 0.000 0.539 141 L N -0.396 120.931 121.223 0.173 0.000 2.446 141 L HA 0.200 4.540 4.340 0.000 0.000 0.219 141 L C 2.720 179.759 176.870 0.281 0.000 1.116 141 L CA 0.011 55.007 54.840 0.259 0.000 0.844 141 L CB -0.156 42.021 42.059 0.197 0.000 0.970 141 L HN 0.165 nan 8.230 nan 0.000 0.457 142 R N 1.144 121.771 120.500 0.212 0.000 2.094 142 R HA -0.183 4.158 4.340 0.000 0.000 0.239 142 R C -0.420 175.952 176.300 0.120 0.000 1.137 142 R CA 2.163 58.361 56.100 0.163 0.000 0.943 142 R CB -1.187 29.187 30.300 0.123 0.000 0.850 142 R HN 0.214 nan 8.270 nan 0.000 0.433 143 P HA -0.194 nan 4.420 nan 0.000 0.215 143 P C 0.685 177.924 177.300 -0.101 0.000 1.153 143 P CA 1.565 64.612 63.100 -0.088 0.000 0.853 143 P CB -0.389 31.183 31.700 -0.214 0.000 0.788 144 W N -0.197 121.155 121.300 0.088 0.000 2.402 144 W HA 0.036 4.696 4.660 0.000 0.000 0.286 144 W C 2.661 179.253 176.519 0.122 0.000 1.221 144 W CA 0.096 57.503 57.345 0.104 0.000 1.257 144 W CB -0.911 28.614 29.460 0.109 0.000 1.120 144 W HN -0.163 nan 8.180 nan 0.000 0.551 145 L N -0.249 121.169 121.223 0.324 0.000 2.093 145 L HA -0.226 4.114 4.340 0.000 0.000 0.208 145 L C 2.237 179.215 176.870 0.180 0.000 1.085 145 L CA 1.103 56.078 54.840 0.225 0.000 0.755 145 L CB -0.782 41.355 42.059 0.130 0.000 0.904 145 L HN 0.067 nan 8.230 nan 0.000 0.435 146 L N -0.822 120.509 121.223 0.180 0.000 2.056 146 L HA -0.191 4.149 4.340 0.000 0.000 0.207 146 L C 2.831 179.818 176.870 0.196 0.000 1.078 146 L CA 1.212 56.197 54.840 0.241 0.000 0.749 146 L CB -0.499 41.658 42.059 0.163 0.000 0.901 146 L HN 0.227 nan 8.230 nan 0.000 0.433 147 R N -0.570 119.993 120.500 0.104 0.000 2.073 147 R HA -0.123 4.217 4.340 0.000 0.000 0.234 147 R C 2.274 178.575 176.300 0.001 0.000 1.134 147 R CA 1.899 58.018 56.100 0.032 0.000 0.952 147 R CB -0.810 29.485 30.300 -0.009 0.000 0.850 147 R HN 0.326 nan 8.270 nan 0.000 0.433 148 T N 1.856 116.477 114.554 0.112 0.000 2.746 148 T HA -0.091 4.259 4.350 0.000 0.000 0.267 148 T C 1.956 176.664 174.700 0.013 0.000 1.039 148 T CA 1.060 63.217 62.100 0.095 0.000 1.142 148 T CB -0.166 68.908 68.868 0.343 0.000 0.866 148 T HN 0.117 nan 8.240 nan 0.000 0.444 149 L N 0.535 121.756 121.223 -0.003 0.000 2.046 149 L HA -0.090 4.250 4.340 0.000 0.000 0.208 149 L C 2.800 179.413 176.870 -0.430 0.000 1.077 149 L CA 1.416 56.106 54.840 -0.250 0.000 0.747 149 L CB -0.441 41.303 42.059 -0.527 0.000 0.896 149 L HN 0.345 nan 8.230 nan 0.000 0.432 150 E N -0.337 119.712 120.200 -0.252 0.000 2.051 150 E HA -0.214 4.136 4.350 0.000 0.000 0.192 150 E C 1.972 178.522 176.600 -0.082 0.000 0.991 150 E CA 1.871 58.239 56.400 -0.054 0.000 0.799 150 E CB 0.086 29.885 29.700 0.165 0.000 0.748 150 E HN 0.350 nan 8.360 nan 0.000 0.449 151 T N 1.379 115.855 114.554 -0.130 0.000 2.720 151 T HA -0.145 4.205 4.350 0.000 0.000 0.268 151 T C 1.842 176.492 174.700 -0.082 0.000 1.037 151 T CA 1.256 63.271 62.100 -0.142 0.000 1.144 151 T CB -0.196 68.450 68.868 -0.370 0.000 0.864 151 T HN 0.165 nan 8.240 nan 0.000 0.444 152 L N 0.468 121.608 121.223 -0.139 0.000 2.083 152 L HA 0.010 4.350 4.340 0.000 0.000 0.209 152 L C 2.236 178.927 176.870 -0.298 0.000 1.083 152 L CA 1.005 55.682 54.840 -0.273 0.000 0.752 152 L CB -0.551 41.342 42.059 -0.277 0.000 0.899 152 L HN 0.267 nan 8.230 nan 0.000 0.433 153 L N -0.438 120.711 121.223 -0.124 0.000 2.622 153 L HA -0.086 4.254 4.340 0.000 0.000 0.233 153 L C 2.172 179.065 176.870 0.039 0.000 1.156 153 L CA 0.527 55.374 54.840 0.012 0.000 0.866 153 L CB -0.360 41.696 42.059 -0.006 0.000 0.980 153 L HN 0.261 nan 8.230 nan 0.000 0.448 154 R N -0.648 119.848 120.500 -0.007 0.000 2.312 154 R HA 0.218 4.558 4.340 0.000 0.000 0.205 154 R C 0.464 176.765 176.300 0.002 0.000 0.904 154 R CA -0.163 55.946 56.100 0.015 0.000 1.052 154 R CB 0.343 30.649 30.300 0.010 0.000 1.014 154 R HN 0.250 nan 8.270 nan 0.000 0.503 155 L N 1.617 122.815 121.223 -0.042 0.000 2.452 155 L HA 0.078 4.418 4.340 0.000 0.000 0.267 155 L C 0.817 177.735 176.870 0.080 0.000 1.188 155 L CA -0.053 54.756 54.840 -0.052 0.000 0.821 155 L CB 0.408 42.329 42.059 -0.231 0.000 1.102 155 L HN 0.110 nan 8.230 nan 0.000 0.470 156 E N 2.320 122.560 120.200 0.067 0.000 2.384 156 E HA 0.103 4.453 4.350 0.000 0.000 0.266 156 E C -0.709 176.016 176.600 0.208 0.000 1.012 156 E CA -0.331 56.130 56.400 0.103 0.000 0.901 156 E CB 0.680 30.412 29.700 0.053 0.000 0.967 156 E HN 0.404 nan 8.360 nan 0.000 0.435 157 R N 3.910 124.524 120.500 0.190 0.000 2.604 157 R HA 0.434 4.774 4.340 0.000 0.000 0.287 157 R C -1.923 174.445 176.300 0.113 0.000 0.970 157 R CA -1.687 54.532 56.100 0.198 0.000 0.946 157 R CB 0.906 31.294 30.300 0.147 0.000 1.127 157 R HN 0.549 nan 8.270 nan 0.000 0.473 158 P HA 0.252 nan 4.420 nan 0.000 0.279 158 P C -1.226 176.251 177.300 0.294 0.000 1.252 158 P CA -0.320 62.842 63.100 0.104 0.000 0.811 158 P CB 0.659 32.382 31.700 0.039 0.000 1.035 159 F N 0.008 120.096 119.950 0.230 0.000 2.620 159 F HA 0.726 5.253 4.527 0.000 0.000 0.320 159 F C -1.578 174.169 175.800 -0.089 0.000 1.069 159 F CA -1.702 56.344 58.000 0.077 0.000 0.953 159 F CB 1.215 40.245 39.000 0.051 0.000 1.322 159 F HN 0.149 nan 8.300 nan 0.000 0.479 160 L N 2.947 124.156 121.223 -0.024 0.000 2.504 160 L HA 0.777 5.117 4.340 0.000 0.000 0.265 160 L C -1.863 174.990 176.870 -0.030 0.000 0.975 160 L CA -0.477 54.230 54.840 -0.222 0.000 0.864 160 L CB 1.552 43.127 42.059 -0.808 0.000 1.212 160 L HN 0.642 nan 8.230 nan 0.000 0.416 161 V N 3.780 123.743 119.914 0.083 0.000 2.735 161 V HA 0.563 4.683 4.120 0.000 0.000 0.310 161 V C -0.639 175.383 176.094 -0.120 0.000 1.061 161 V CA -0.743 61.568 62.300 0.018 0.000 0.913 161 V CB 2.195 34.063 31.823 0.075 0.000 1.005 161 V HN 0.766 nan 8.190 nan 0.000 0.428 162 N N 2.689 121.300 118.700 -0.149 0.000 2.469 162 N HA 0.536 5.276 4.740 0.000 0.000 0.253 162 N C -1.148 174.206 175.510 -0.259 0.000 0.970 162 N CA -0.186 52.742 53.050 -0.202 0.000 0.940 162 N CB 1.564 39.961 38.487 -0.150 0.000 1.128 162 N HN 0.424 nan 8.380 nan 0.000 0.503 163 V N 3.837 123.525 119.914 -0.377 0.000 2.435 163 V HA 0.458 4.578 4.120 0.000 0.000 0.290 163 V C -0.232 175.743 176.094 -0.198 0.000 1.030 163 V CA -0.866 61.215 62.300 -0.365 0.000 0.881 163 V CB 1.379 32.839 31.823 -0.605 0.000 0.983 163 V HN 0.673 nan 8.190 nan 0.000 0.445 164 N N 4.464 123.071 118.700 -0.156 0.000 2.442 164 N HA 0.528 5.268 4.740 0.000 0.000 0.274 164 N C -1.411 174.050 175.510 -0.082 0.000 1.002 164 N CA -0.483 52.516 53.050 -0.085 0.000 0.910 164 N CB 2.420 40.854 38.487 -0.088 0.000 1.244 164 N HN 0.413 nan 8.380 nan 0.000 0.492 165 L N 4.422 125.632 121.223 -0.021 0.000 2.272 165 L HA 0.463 4.803 4.340 0.000 0.000 0.289 165 L C -1.926 174.891 176.870 -0.088 0.000 1.032 165 L CA -1.583 53.229 54.840 -0.047 0.000 0.810 165 L CB 1.204 43.295 42.059 0.054 0.000 1.205 165 L HN 0.289 nan 8.230 nan 0.000 0.422 166 P HA 0.094 nan 4.420 nan 0.000 0.272 166 P C 1.012 178.222 177.300 -0.151 0.000 1.240 166 P CA -0.391 62.612 63.100 -0.163 0.000 0.791 166 P CB 1.088 32.655 31.700 -0.222 0.000 0.978 167 L N 0.081 121.225 121.223 -0.132 0.000 2.043 167 L HA -0.166 4.174 4.340 0.000 0.000 0.212 167 L C 1.465 178.268 176.870 -0.112 0.000 1.075 167 L CA 1.762 56.529 54.840 -0.122 0.000 0.752 167 L CB -0.640 41.354 42.059 -0.109 0.000 0.891 167 L HN 0.492 nan 8.230 nan 0.000 0.432 168 R N -0.656 119.766 120.500 -0.130 0.000 2.513 168 R HA 0.422 4.762 4.340 0.000 0.000 0.283 168 R C -2.833 173.347 176.300 -0.202 0.000 1.535 168 R CA -1.788 54.251 56.100 -0.102 0.000 1.315 168 R CB 0.130 30.398 30.300 -0.053 0.000 1.163 168 R HN -0.111 nan 8.270 nan 0.000 0.573 169 P HA -0.017 nan 4.420 nan 0.000 0.268 169 P C -0.264 176.713 177.300 -0.537 0.000 1.205 169 P CA -0.242 62.381 63.100 -0.796 0.000 0.771 169 P CB 0.751 31.383 31.700 -1.780 0.000 0.858 170 K N 1.423 121.619 120.400 -0.340 0.000 2.501 170 K HA 0.503 4.823 4.320 0.000 0.000 0.204 170 K C 0.269 177.023 176.600 0.257 0.000 1.067 170 K CA -0.399 55.930 56.287 0.069 0.000 1.060 170 K CB 0.448 32.967 32.500 0.032 0.000 0.873 170 K HN 0.561 nan 8.250 nan 0.000 0.540 171 G N 0.862 109.662 108.800 -0.001 0.000 2.315 171 G HA2 0.331 4.291 3.960 0.000 0.000 0.294 171 G HA3 0.331 4.291 3.960 0.000 0.000 0.294 171 G C -2.389 172.562 174.900 0.085 0.000 1.300 171 G CA -0.952 44.291 45.100 0.239 0.000 0.843 171 G HN 0.120 nan 8.290 nan 0.000 0.527 172 F N -0.212 119.705 119.950 -0.056 0.000 2.578 172 F HA 0.876 5.403 4.527 0.000 0.000 0.311 172 F C -1.273 174.404 175.800 -0.206 0.000 1.094 172 F CA -0.945 56.992 58.000 -0.105 0.000 0.923 172 F CB 1.868 40.866 39.000 -0.004 0.000 1.230 172 F HN 0.476 nan 8.300 nan 0.000 0.450 173 L N 4.351 125.109 121.223 -0.774 0.000 2.482 173 L HA 0.313 4.653 4.340 0.000 0.000 0.263 173 L C -1.610 174.860 176.870 -0.665 0.000 0.957 173 L CA -0.586 53.973 54.840 -0.468 0.000 0.836 173 L CB 2.201 44.116 42.059 -0.240 0.000 1.324 173 L HN 0.675 nan 8.230 nan 0.000 0.406 174 W N 2.015 123.208 121.300 -0.179 0.000 2.287 174 W HA 0.516 5.176 4.660 0.000 0.000 0.313 174 W C 0.566 177.018 176.519 -0.111 0.000 1.267 174 W CA 0.109 57.380 57.345 -0.124 0.000 1.201 174 W CB 1.674 31.137 29.460 0.005 0.000 1.196 174 W HN 0.439 nan 8.180 nan 0.000 0.536 175 T N 0.394 115.006 114.554 0.097 0.000 2.865 175 T HA 0.767 5.117 4.350 0.000 0.000 0.294 175 T C -0.531 174.201 174.700 0.055 0.000 1.119 175 T CA -1.418 60.713 62.100 0.051 0.000 1.007 175 T CB 1.933 70.801 68.868 -0.000 0.000 1.225 175 T HN 0.546 nan 8.240 nan 0.000 0.515 176 R N 0.253 120.772 120.500 0.032 0.000 2.758 176 R HA 0.592 4.932 4.340 0.000 0.000 0.265 176 R C -0.228 176.084 176.300 0.019 0.000 1.016 176 R CA -1.060 55.053 56.100 0.021 0.000 1.040 176 R CB 1.088 31.394 30.300 0.010 0.000 1.152 176 R HN 0.776 nan 8.270 nan 0.000 0.503 177 Q N 1.555 121.363 119.800 0.014 0.000 2.313 177 Q HA 0.053 4.394 4.340 0.000 0.000 0.266 177 Q C -0.628 175.404 176.000 0.054 0.000 0.989 177 Q CA -0.086 55.732 55.803 0.025 0.000 0.890 177 Q CB 1.061 29.809 28.738 0.016 0.000 1.200 177 Q HN 0.651 nan 8.270 nan 0.000 0.396 178 S N 2.962 118.706 115.700 0.072 0.000 2.531 178 S HA 0.235 4.705 4.470 0.000 0.000 0.279 178 S C -0.668 174.011 174.600 0.130 0.000 1.305 178 S CA -0.541 57.716 58.200 0.096 0.000 1.058 178 S CB 0.414 63.682 63.200 0.113 0.000 0.899 178 S HN 0.485 nan 8.310 nan 0.000 0.493 179 V N 7.405 127.392 119.914 0.121 0.000 2.380 179 V HA 0.429 4.549 4.120 0.000 0.000 0.272 179 V C -0.040 176.133 176.094 0.132 0.000 1.011 179 V CA -0.605 61.785 62.300 0.148 0.000 0.826 179 V CB 0.845 32.741 31.823 0.121 0.000 1.040 179 V HN 0.843 nan 8.190 nan 0.000 0.441 180 R N 2.286 122.893 120.500 0.178 0.000 2.664 180 R HA 0.852 5.192 4.340 0.000 0.000 0.286 180 R C 0.062 176.458 176.300 0.160 0.000 0.967 180 R CA -0.522 55.642 56.100 0.106 0.000 0.933 180 R CB 2.278 32.580 30.300 0.003 0.000 1.146 180 R HN 0.692 nan 8.270 nan 0.000 0.468 181 A N 1.918 124.779 122.820 0.069 0.000 2.351 181 A HA 0.421 4.741 4.320 0.000 0.000 0.257 181 A C -1.149 176.469 177.584 0.056 0.000 1.087 181 A CA 0.062 52.158 52.037 0.099 0.000 0.798 181 A CB 0.302 19.324 19.000 0.037 0.000 1.033 181 A HN 0.590 nan 8.150 nan 0.000 0.488 182 Y N -0.451 119.829 120.300 -0.034 0.000 2.524 182 Y HA 0.441 4.991 4.550 0.000 0.000 0.344 182 Y C 0.387 176.268 175.900 -0.032 0.000 1.012 182 Y CA -0.667 57.410 58.100 -0.038 0.000 1.068 182 Y CB 1.849 40.265 38.460 -0.073 0.000 1.249 182 Y HN 0.814 nan 8.280 nan 0.000 0.468 183 E N 0.784 121.041 120.200 0.095 0.000 2.204 183 E HA 0.640 4.990 4.350 0.000 0.000 0.276 183 E C -0.252 176.401 176.600 0.088 0.000 0.974 183 E CA -1.143 55.294 56.400 0.062 0.000 0.815 183 E CB 1.621 31.337 29.700 0.027 0.000 1.119 183 E HN 0.773 nan 8.360 nan 0.000 0.393 184 G N 1.551 110.386 108.800 0.058 0.000 2.380 184 G HA2 0.418 4.378 3.960 0.000 0.000 0.262 184 G HA3 0.418 4.378 3.960 0.000 0.000 0.262 184 G C -0.705 174.244 174.900 0.082 0.000 1.243 184 G CA -0.537 44.595 45.100 0.054 0.000 0.865 184 G HN 0.357 nan 8.290 nan 0.000 0.513 185 V N 3.116 123.103 119.914 0.122 0.000 2.482 185 V HA 0.374 4.494 4.120 0.000 0.000 0.295 185 V C -0.423 175.813 176.094 0.236 0.000 1.026 185 V CA -0.631 61.758 62.300 0.148 0.000 0.856 185 V CB 1.703 33.605 31.823 0.133 0.000 1.001 185 V HN 0.560 nan 8.190 nan 0.000 0.424 186 V N 6.395 126.453 119.914 0.240 0.000 2.540 186 V HA 0.568 4.688 4.120 0.000 0.000 0.302 186 V C -0.413 175.838 176.094 0.262 0.000 1.035 186 V CA -0.424 62.075 62.300 0.331 0.000 0.873 186 V CB 2.187 34.216 31.823 0.343 0.000 0.992 186 V HN 0.722 nan 8.190 nan 0.000 0.428 187 I N 6.718 127.464 120.570 0.293 0.000 2.420 187 I HA 0.376 4.546 4.170 0.000 0.000 0.282 187 I C -2.511 173.763 176.117 0.261 0.000 1.019 187 I CA -1.871 59.580 61.300 0.251 0.000 1.130 187 I CB 2.270 40.407 38.000 0.228 0.000 1.262 187 I HN 0.424 nan 8.210 nan 0.000 0.454 188 P HA 0.317 nan 4.420 nan 0.000 0.272 188 P C -0.012 177.167 177.300 -0.201 0.000 1.230 188 P CA -0.117 62.926 63.100 -0.094 0.000 0.788 188 P CB 0.925 32.561 31.700 -0.107 0.000 0.949 189 G N 0.118 108.529 108.800 -0.648 0.000 2.600 189 G HA2 0.611 4.571 3.960 0.000 0.000 0.293 189 G HA3 0.611 4.571 3.960 0.000 0.000 0.293 189 G C -1.979 172.003 174.900 -1.530 0.000 1.408 189 G CA -0.762 43.776 45.100 -0.938 0.000 0.782 189 G HN 0.550 nan 8.290 nan 0.000 0.482 190 E N -0.277 119.252 120.200 -1.119 0.000 2.331 190 E HA 0.525 4.875 4.350 0.000 0.000 0.275 190 E C -1.318 175.213 176.600 -0.115 0.000 0.895 190 E CA -0.981 55.028 56.400 -0.652 0.000 0.753 190 E CB 2.239 31.750 29.700 -0.314 0.000 1.216 190 E HN 0.518 nan 8.360 nan 0.000 0.434 191 D N 1.462 121.970 120.400 0.180 0.000 2.414 191 D HA 0.133 4.773 4.640 0.000 0.000 0.251 191 D C -1.633 174.731 176.300 0.105 0.000 1.252 191 D CA -1.891 52.269 54.000 0.267 0.000 0.999 191 D CB -0.075 40.841 40.800 0.194 0.000 1.093 191 D HN 0.159 nan 8.370 nan 0.000 0.515 192 P HA -0.084 nan 4.420 nan 0.000 0.219 192 P C 1.027 178.343 177.300 0.026 0.000 1.146 192 P CA 1.390 64.519 63.100 0.048 0.000 0.808 192 P CB 0.009 31.735 31.700 0.042 0.000 0.779 193 M N -2.509 117.106 119.600 0.025 0.000 2.563 193 M HA 0.210 4.690 4.480 0.000 0.000 0.231 193 M C 1.250 177.548 176.300 -0.003 0.000 1.136 193 M CA 0.698 56.004 55.300 0.010 0.000 1.026 193 M CB -0.328 32.278 32.600 0.010 0.000 1.597 193 M HN 0.054 nan 8.290 nan 0.000 0.495 194 G N 1.105 109.899 108.800 -0.010 0.000 2.234 194 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 194 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 194 G C 0.212 175.077 174.900 -0.059 0.000 0.987 194 G CA -0.117 44.960 45.100 -0.038 0.000 0.625 194 G HN 0.449 nan 8.290 nan 0.000 0.532 195 R N 1.824 122.303 120.500 -0.034 0.000 2.537 195 R HA 0.365 4.706 4.340 0.000 0.000 0.280 195 R C -2.077 174.164 176.300 -0.098 0.000 1.058 195 R CA -0.697 55.378 56.100 -0.041 0.000 1.057 195 R CB 0.561 30.861 30.300 0.000 0.000 0.973 195 R HN 0.268 nan 8.270 nan 0.000 0.438 196 P HA 0.204 nan 4.420 nan 0.000 0.281 196 P C -1.163 175.964 177.300 -0.288 0.000 1.249 196 P CA -0.190 62.708 63.100 -0.338 0.000 0.810 196 P CB 0.843 32.353 31.700 -0.318 0.000 1.008 197 F N -0.386 119.286 119.950 -0.463 0.000 2.789 197 F HA 0.681 5.208 4.527 0.000 0.000 0.319 197 F C -1.924 173.429 175.800 -0.745 0.000 1.168 197 F CA -1.684 56.012 58.000 -0.507 0.000 0.934 197 F CB 0.706 39.468 39.000 -0.396 0.000 1.375 197 F HN 0.125 nan 8.300 nan 0.000 0.480 198 Y N -0.036 120.301 120.300 0.061 0.000 2.373 198 Y HA 0.453 5.003 4.550 0.000 0.000 0.336 198 Y C -1.419 174.257 175.900 -0.373 0.000 0.979 198 Y CA -1.074 56.936 58.100 -0.150 0.000 1.080 198 Y CB 1.668 39.930 38.460 -0.331 0.000 1.190 198 Y HN 0.643 nan 8.280 nan 0.000 0.446 199 W N 3.652 124.964 121.300 0.020 0.000 2.351 199 W HA 0.522 5.183 4.660 0.000 0.000 0.311 199 W C -1.111 175.354 176.519 -0.090 0.000 1.168 199 W CA -0.409 56.902 57.345 -0.056 0.000 1.200 199 W CB 0.688 30.199 29.460 0.085 0.000 1.221 199 W HN 0.274 nan 8.180 nan 0.000 0.519 200 F N 2.666 122.840 119.950 0.373 0.000 2.427 200 F HA 0.533 5.060 4.527 0.000 0.000 0.346 200 F C 0.555 176.482 175.800 0.212 0.000 1.120 200 F CA -1.755 56.381 58.000 0.226 0.000 1.033 200 F CB 1.451 40.528 39.000 0.129 0.000 1.126 200 F HN 0.404 nan 8.300 nan 0.000 0.462 201 A N 4.845 127.880 122.820 0.359 0.000 3.365 201 A HA 0.420 4.740 4.320 0.000 0.000 0.258 201 A C -2.718 174.979 177.584 0.189 0.000 0.964 201 A CA -1.167 51.008 52.037 0.230 0.000 0.988 201 A CB -0.399 18.696 19.000 0.158 0.000 1.193 201 A HN 0.373 nan 8.150 nan 0.000 0.508 202 P HA 0.255 nan 4.420 nan 0.000 0.268 202 P C -0.535 176.934 177.300 0.282 0.000 1.205 202 P CA 0.306 63.524 63.100 0.196 0.000 0.771 202 P CB 0.658 32.426 31.700 0.114 0.000 0.858 203 R N 3.179 123.805 120.500 0.209 0.000 2.740 203 R HA 0.671 5.011 4.340 0.000 0.000 0.282 203 R C -2.709 173.430 176.300 -0.268 0.000 0.969 203 R CA -2.644 53.488 56.100 0.053 0.000 0.918 203 R CB 1.148 31.456 30.300 0.014 0.000 1.175 203 R HN 0.229 nan 8.270 nan 0.000 0.464 204 P HA 0.022 nan 4.420 nan 0.000 0.271 204 P C 0.484 177.573 177.300 -0.352 0.000 1.216 204 P CA -0.251 62.337 63.100 -0.853 0.000 0.776 204 P CB 0.909 32.210 31.700 -0.665 0.000 0.881 205 L N 0.226 121.290 121.223 -0.265 0.000 2.291 205 L HA 0.007 4.347 4.340 0.000 0.000 0.214 205 L C 1.333 178.149 176.870 -0.090 0.000 1.120 205 L CA 1.445 56.209 54.840 -0.126 0.000 0.799 205 L CB -0.609 41.403 42.059 -0.079 0.000 0.925 205 L HN 0.467 nan 8.230 nan 0.000 0.446 206 K N -0.807 119.533 120.400 -0.099 0.000 2.495 206 K HA 0.300 4.620 4.320 0.000 0.000 0.268 206 K C -0.717 175.858 176.600 -0.042 0.000 1.008 206 K CA -0.667 55.588 56.287 -0.053 0.000 0.882 206 K CB 1.504 33.984 32.500 -0.033 0.000 1.443 206 K HN -0.264 nan 8.250 nan 0.000 0.447 207 E N 0.824 121.020 120.200 -0.006 0.000 2.390 207 E HA 0.238 4.588 4.350 0.000 0.000 0.261 207 E C -0.449 176.183 176.600 0.053 0.000 1.076 207 E CA -0.098 56.319 56.400 0.028 0.000 0.905 207 E CB 0.741 30.474 29.700 0.056 0.000 0.984 207 E HN 0.680 nan 8.360 nan 0.000 0.427 208 A N 2.925 125.803 122.820 0.095 0.000 2.511 208 A HA 0.007 4.327 4.320 0.000 0.000 0.242 208 A C 0.374 178.045 177.584 0.146 0.000 1.069 208 A CA 0.070 52.184 52.037 0.129 0.000 0.763 208 A CB -0.004 19.104 19.000 0.180 0.000 1.001 208 A HN 0.499 nan 8.150 nan 0.000 0.498 209 E N 1.506 121.734 120.200 0.047 0.000 2.349 209 E HA 0.175 4.525 4.350 0.000 0.000 0.265 209 E C -0.368 176.043 176.600 -0.315 0.000 1.064 209 E CA -0.396 55.950 56.400 -0.090 0.000 0.886 209 E CB 0.719 30.366 29.700 -0.090 0.000 1.036 209 E HN 0.725 nan 8.360 nan 0.000 0.413 210 E N 0.016 119.770 120.200 -0.745 0.000 2.415 210 E HA 0.148 4.498 4.350 0.000 0.000 0.262 210 E C 0.720 176.901 176.600 -0.698 0.000 1.038 210 E CA 0.513 56.001 56.400 -1.522 0.000 0.921 210 E CB 0.490 29.320 29.700 -1.450 0.000 0.950 210 E HN 0.841 nan 8.360 nan 0.000 0.438 211 G N 2.265 110.749 108.800 -0.527 0.000 2.217 211 G HA2 -0.293 3.667 3.960 0.000 0.000 0.246 211 G HA3 -0.293 3.667 3.960 0.000 0.000 0.246 211 G C 0.492 175.382 174.900 -0.016 0.000 0.990 211 G CA 0.366 45.364 45.100 -0.169 0.000 0.627 211 G HN 0.689 nan 8.290 nan 0.000 0.522 212 T N -0.862 113.714 114.554 0.036 0.000 2.902 212 T HA 0.524 4.874 4.350 0.000 0.000 0.280 212 T C 1.407 176.190 174.700 0.138 0.000 0.992 212 T CA 0.596 62.746 62.100 0.084 0.000 1.015 212 T CB 1.592 70.512 68.868 0.086 0.000 1.044 212 T HN 0.231 nan 8.240 nan 0.000 0.520 213 D N 1.048 121.493 120.400 0.075 0.000 2.097 213 D HA -0.181 4.459 4.640 0.000 0.000 0.195 213 D C 1.944 178.280 176.300 0.060 0.000 0.989 213 D CA 1.193 55.216 54.000 0.037 0.000 0.827 213 D CB -0.361 40.433 40.800 -0.011 0.000 0.966 213 D HN 0.605 nan 8.370 nan 0.000 0.456 214 R N -0.936 119.615 120.500 0.085 0.000 2.081 214 R HA -0.096 4.244 4.340 0.000 0.000 0.235 214 R C 2.236 178.599 176.300 0.105 0.000 1.131 214 R CA 1.450 57.597 56.100 0.078 0.000 0.960 214 R CB -0.583 29.775 30.300 0.096 0.000 0.856 214 R HN 0.329 nan 8.270 nan 0.000 0.436 215 W N 1.101 122.394 121.300 -0.010 0.000 2.354 215 W HA -0.203 4.457 4.660 0.000 0.000 0.315 215 W C 2.289 178.806 176.519 -0.003 0.000 1.206 215 W CA 2.034 59.375 57.345 -0.006 0.000 1.290 215 W CB -0.418 29.049 29.460 0.012 0.000 1.152 215 W HN 0.112 nan 8.180 nan 0.000 0.489 216 A N -0.224 122.785 122.820 0.314 0.000 1.892 216 A HA -0.239 4.082 4.320 0.000 0.000 0.218 216 A C 2.008 179.539 177.584 -0.087 0.000 1.188 216 A CA 2.552 54.708 52.037 0.199 0.000 0.631 216 A CB -1.315 17.819 19.000 0.224 0.000 0.822 216 A HN 0.215 nan 8.150 nan 0.000 0.447 217 V N -0.369 119.483 119.914 -0.104 0.000 2.427 217 V HA -0.200 3.920 4.120 0.000 0.000 0.248 217 V C 2.959 178.893 176.094 -0.266 0.000 1.051 217 V CA 1.779 63.975 62.300 -0.173 0.000 1.048 217 V CB -1.021 30.732 31.823 -0.117 0.000 0.666 217 V HN 0.622 nan 8.190 nan 0.000 0.456 218 A N -1.036 121.615 122.820 -0.282 0.000 2.121 218 A HA -0.152 4.168 4.320 0.000 0.000 0.218 218 A C 1.964 179.251 177.584 -0.496 0.000 1.154 218 A CA 1.030 52.868 52.037 -0.331 0.000 0.679 218 A CB -0.224 18.605 19.000 -0.286 0.000 0.795 218 A HN 0.524 nan 8.150 nan 0.000 0.458 219 Q N -1.352 118.028 119.800 -0.701 0.000 2.280 219 Q HA 0.212 4.552 4.340 0.000 0.000 0.201 219 Q C 1.064 176.395 176.000 -1.113 0.000 0.890 219 Q CA 0.640 55.873 55.803 -0.951 0.000 0.947 219 Q CB 0.150 28.148 28.738 -1.233 0.000 1.081 219 Q HN 0.931 nan 8.270 nan 0.000 0.502 220 G N 0.832 109.180 108.800 -0.754 0.000 2.136 220 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 220 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 220 G C -0.344 174.203 174.900 -0.588 0.000 0.989 220 G CA -0.146 44.582 45.100 -0.620 0.000 0.682 220 G HN 0.206 nan 8.290 nan 0.000 0.522 221 F N -0.256 119.519 119.950 -0.291 0.000 2.458 221 F HA 0.658 5.185 4.527 0.000 0.000 0.330 221 F C 0.816 176.410 175.800 -0.344 0.000 1.082 221 F CA -1.685 56.129 58.000 -0.311 0.000 0.995 221 F CB 1.579 40.447 39.000 -0.220 0.000 1.170 221 F HN -0.041 nan 8.300 nan 0.000 0.478 222 V N 1.892 121.688 119.914 -0.197 0.000 2.585 222 V HA 0.193 4.313 4.120 0.000 0.000 0.296 222 V C 0.250 176.085 176.094 -0.431 0.000 1.035 222 V CA -0.057 62.084 62.300 -0.266 0.000 1.084 222 V CB 1.059 32.794 31.823 -0.145 0.000 0.953 222 V HN 0.796 nan 8.190 nan 0.000 0.483 223 S N 4.285 119.764 115.700 -0.369 0.000 2.451 223 S HA 0.787 5.257 4.470 0.000 0.000 0.301 223 S C -0.320 173.979 174.600 -0.502 0.000 1.116 223 S CA -0.172 57.779 58.200 -0.416 0.000 1.093 223 S CB 1.287 64.364 63.200 -0.204 0.000 1.017 223 S HN 1.132 nan 8.310 nan 0.000 0.482 224 A N 4.111 126.544 122.820 -0.646 0.000 2.340 224 A HA 0.653 4.973 4.320 0.000 0.000 0.297 224 A C -0.342 177.121 177.584 -0.201 0.000 1.195 224 A CA -0.635 51.063 52.037 -0.566 0.000 0.769 224 A CB 1.012 19.366 19.000 -1.076 0.000 1.163 224 A HN 0.711 nan 8.150 nan 0.000 0.472 225 T N 5.751 120.254 114.554 -0.084 0.000 2.770 225 T HA 0.583 4.933 4.350 0.000 0.000 0.283 225 T C -2.801 171.937 174.700 0.064 0.000 0.988 225 T CA -1.156 60.964 62.100 0.032 0.000 0.957 225 T CB 1.464 70.313 68.868 -0.032 0.000 0.930 225 T HN 0.524 nan 8.240 nan 0.000 0.443 226 P HA 0.362 nan 4.420 nan 0.000 0.280 226 P C -0.879 176.397 177.300 -0.040 0.000 1.244 226 P CA -0.468 62.664 63.100 0.054 0.000 0.784 226 P CB 0.928 32.645 31.700 0.028 0.000 0.913 227 L N 3.673 124.833 121.223 -0.105 0.000 2.334 227 L HA 0.588 4.928 4.340 0.000 0.000 0.273 227 L C 1.157 177.921 176.870 -0.176 0.000 1.013 227 L CA -1.112 53.637 54.840 -0.151 0.000 0.816 227 L CB 1.634 43.578 42.059 -0.191 0.000 1.278 227 L HN 0.393 nan 8.230 nan 0.000 0.431 228 R N 1.551 121.963 120.500 -0.147 0.000 2.674 228 R HA 0.581 4.921 4.340 0.000 0.000 0.266 228 R C 0.053 176.281 176.300 -0.120 0.000 1.016 228 R CA -0.864 55.170 56.100 -0.109 0.000 1.062 228 R CB 1.160 31.417 30.300 -0.071 0.000 1.142 228 R HN 0.532 nan 8.270 nan 0.000 0.517 229 L N -0.797 120.397 121.223 -0.049 0.000 2.408 229 L HA 0.154 4.494 4.340 0.000 0.000 0.215 229 L C 0.352 177.190 176.870 -0.054 0.000 1.081 229 L CA 0.135 54.949 54.840 -0.043 0.000 0.840 229 L CB 0.064 42.151 42.059 0.048 0.000 1.002 229 L HN 0.720 nan 8.230 nan 0.000 0.468 230 D N 1.033 121.413 120.400 -0.032 0.000 2.338 230 D HA 0.112 4.752 4.640 0.000 0.000 0.255 230 D C 0.736 177.020 176.300 -0.027 0.000 1.237 230 D CA 0.186 54.174 54.000 -0.020 0.000 0.883 230 D CB 1.286 42.084 40.800 -0.004 0.000 1.087 230 D HN 0.083 nan 8.370 nan 0.000 0.485 231 L N 2.664 123.881 121.223 -0.010 0.000 2.591 231 L HA 0.072 4.412 4.340 0.000 0.000 0.228 231 L C 0.924 177.830 176.870 0.059 0.000 1.133 231 L CA 0.092 54.949 54.840 0.029 0.000 0.880 231 L CB -0.159 41.951 42.059 0.084 0.000 1.033 231 L HN 0.224 nan 8.230 nan 0.000 0.450 232 T N 0.609 115.184 114.554 0.035 0.000 2.867 232 T HA -0.045 4.305 4.350 0.000 0.000 0.297 232 T C 0.216 174.936 174.700 0.034 0.000 0.989 232 T CA -0.016 62.104 62.100 0.034 0.000 1.159 232 T CB 0.715 69.595 68.868 0.020 0.000 0.928 232 T HN 0.035 nan 8.240 nan 0.000 0.538 233 D N 2.958 123.380 120.400 0.037 0.000 2.422 233 D HA 0.067 4.707 4.640 0.000 0.000 0.227 233 D C 0.895 177.207 176.300 0.021 0.000 1.190 233 D CA -0.403 53.616 54.000 0.032 0.000 0.905 233 D CB 0.487 41.307 40.800 0.034 0.000 1.034 233 D HN 0.537 nan 8.370 nan 0.000 0.507 234 E N 1.073 121.283 120.200 0.016 0.000 2.472 234 E HA -0.108 4.242 4.350 0.000 0.000 0.200 234 E C 1.440 178.045 176.600 0.009 0.000 1.046 234 E CA 0.890 57.296 56.400 0.011 0.000 0.871 234 E CB 0.114 29.818 29.700 0.008 0.000 0.806 234 E HN 0.554 nan 8.360 nan 0.000 0.533 235 T N -2.207 112.353 114.554 0.010 0.000 3.107 235 T HA 0.135 4.486 4.350 0.000 0.000 0.249 235 T C 1.316 176.020 174.700 0.007 0.000 1.096 235 T CA -0.235 61.870 62.100 0.008 0.000 1.012 235 T CB 0.235 69.108 68.868 0.009 0.000 0.977 235 T HN -0.007 nan 8.240 nan 0.000 0.527 236 R N 0.187 120.691 120.500 0.008 0.000 2.659 236 R HA 0.441 4.781 4.340 0.000 0.000 0.418 236 R C 0.897 177.200 176.300 0.004 0.000 1.076 236 R CA -0.142 55.962 56.100 0.006 0.000 1.093 236 R CB 0.132 30.437 30.300 0.008 0.000 1.400 236 R HN 0.316 nan 8.270 nan 0.000 0.583 237 L N 0.287 121.512 121.223 0.004 0.000 2.395 237 L HA -0.031 4.309 4.340 0.000 0.000 0.218 237 L C 0.672 177.542 176.870 -0.001 0.000 1.130 237 L CA 1.373 56.215 54.840 0.002 0.000 0.826 237 L CB 0.117 42.178 42.059 0.003 0.000 0.941 237 L HN 0.142 nan 8.230 nan 0.000 0.451 238 Q N 0.717 120.515 119.800 -0.002 0.000 3.230 238 Q HA 0.251 4.591 4.340 0.000 0.000 0.303 238 Q C -2.209 173.787 176.000 -0.007 0.000 0.884 238 Q CA -1.342 54.458 55.803 -0.005 0.000 0.859 238 Q CB 1.104 29.840 28.738 -0.005 0.000 1.432 238 Q HN 0.091 nan 8.270 nan 0.000 0.403 239 P HA 0.000 nan 4.420 nan 0.000 0.271 239 P C -0.129 177.161 177.300 -0.017 0.000 1.216 239 P CA 0.016 63.111 63.100 -0.009 0.000 0.776 239 P CB 0.962 32.656 31.700 -0.009 0.000 0.881 240 T N 1.290 115.836 114.554 -0.013 0.000 2.851 240 T HA 0.411 4.761 4.350 0.000 0.000 0.298 240 T C 0.351 175.031 174.700 -0.033 0.000 0.977 240 T CA -0.702 61.385 62.100 -0.021 0.000 1.126 240 T CB 0.199 69.066 68.868 -0.002 0.000 0.916 240 T HN 0.254 nan 8.240 nan 0.000 0.529 241 L N 2.819 124.001 121.223 -0.068 0.000 2.296 241 L HA 0.610 4.950 4.340 0.000 0.000 0.286 241 L C 0.966 177.761 176.870 -0.124 0.000 1.023 241 L CA -1.379 53.413 54.840 -0.079 0.000 0.812 241 L CB 1.248 43.256 42.059 -0.085 0.000 1.223 241 L HN 0.912 nan 8.230 nan 0.000 0.421 242 A N 2.168 124.959 122.820 -0.048 0.000 2.547 242 A HA 0.164 4.484 4.320 0.000 0.000 0.233 242 A C -0.142 177.415 177.584 -0.044 0.000 1.067 242 A CA 0.091 52.138 52.037 0.016 0.000 0.763 242 A CB -0.141 18.887 19.000 0.048 0.000 1.007 242 A HN 0.739 nan 8.150 nan 0.000 0.506 243 H N 0.000 119.069 119.070 -0.001 0.000 2.539 243 H HA 0.000 4.556 4.556 0.000 0.000 0.296 243 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 243 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 243 H HN 0.000 nan 8.280 nan 0.000 0.496