REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2e6g_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDXXXXX XXXXITIAHP DATA SEQUENCE VRAYPHPSPX XXPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRL 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 0.000 176.371 176.300 0.118 0.000 1.140 1 M CA 0.000 55.362 55.300 0.103 0.000 0.988 1 M CB 0.000 32.666 32.600 0.110 0.000 1.302 2 R N 0.731 121.314 120.500 0.138 0.000 2.711 2 R HA 0.905 5.246 4.340 0.001 0.000 0.284 2 R C -1.330 175.077 176.300 0.179 0.000 0.968 2 R CA -0.756 55.463 56.100 0.199 0.000 0.924 2 R CB 2.358 32.829 30.300 0.285 0.000 1.162 2 R HN 0.649 nan 8.270 nan 0.000 0.465 3 I N 2.687 123.366 120.570 0.181 0.000 2.582 3 I HA 0.280 4.451 4.170 0.001 0.000 0.292 3 I C -1.246 174.980 176.117 0.182 0.000 1.066 3 I CA -1.164 60.219 61.300 0.138 0.000 1.053 3 I CB 2.249 40.287 38.000 0.063 0.000 1.241 3 I HN 0.281 nan 8.210 nan 0.000 0.421 4 L N 7.610 128.929 121.223 0.160 0.000 2.307 4 L HA 0.671 5.011 4.340 0.001 0.000 0.284 4 L C -0.982 175.929 176.870 0.068 0.000 1.023 4 L CA -0.280 54.661 54.840 0.170 0.000 0.810 4 L CB 1.599 43.764 42.059 0.178 0.000 1.231 4 L HN 0.332 nan 8.230 nan 0.000 0.423 5 V N 4.701 124.618 119.914 0.005 0.000 2.540 5 V HA 0.751 4.872 4.120 0.001 0.000 0.302 5 V C 0.004 176.024 176.094 -0.124 0.000 1.035 5 V CA -0.290 61.953 62.300 -0.095 0.000 0.873 5 V CB 1.687 33.372 31.823 -0.229 0.000 0.992 5 V HN 0.938 nan 8.190 nan 0.000 0.428 6 T N 3.487 117.977 114.554 -0.108 0.000 2.696 6 T HA 0.682 5.033 4.350 0.001 0.000 0.291 6 T C -1.525 173.105 174.700 -0.118 0.000 1.095 6 T CA -0.422 61.610 62.100 -0.114 0.000 1.026 6 T CB 1.921 70.767 68.868 -0.037 0.000 1.390 6 T HN 0.982 nan 8.240 nan 0.000 0.513 7 N N 0.010 118.652 118.700 -0.098 0.000 3.339 7 N HA 0.236 4.977 4.740 0.001 0.000 0.275 7 N C -1.455 174.029 175.510 -0.044 0.000 1.514 7 N CA -0.332 52.675 53.050 -0.071 0.000 0.879 7 N CB 0.515 38.937 38.487 -0.109 0.000 1.557 7 N HN 0.640 nan 8.380 nan 0.000 0.524 8 D N -1.996 118.391 120.400 -0.022 0.000 2.479 8 D HA 0.203 4.843 4.640 0.001 0.000 0.218 8 D C -0.386 175.918 176.300 0.006 0.000 1.177 8 D CA 0.048 54.045 54.000 -0.005 0.000 0.830 8 D CB 0.033 40.836 40.800 0.006 0.000 1.014 8 D HN 0.427 nan 8.370 nan 0.000 0.503 9 D N 0.702 121.103 120.400 0.002 0.000 2.327 9 D HA 0.256 4.897 4.640 0.001 0.000 0.205 9 D C 1.167 177.487 176.300 0.033 0.000 0.989 9 D CA 1.287 55.303 54.000 0.027 0.000 0.873 9 D CB 1.114 41.937 40.800 0.037 0.000 0.955 9 D HN 0.447 nan 8.370 nan 0.000 0.515 10 G N 0.891 109.687 108.800 -0.006 0.000 2.440 10 G HA2 -0.195 3.766 3.960 0.001 0.000 0.684 10 G HA3 -0.195 3.766 3.960 0.001 0.000 0.684 10 G C 0.137 174.987 174.900 -0.084 0.000 1.309 10 G CA -0.407 44.683 45.100 -0.016 0.000 0.931 10 G HN 0.070 nan 8.290 nan 0.000 0.612 11 I N -0.276 120.182 120.570 -0.186 0.000 3.083 11 I HA 0.148 4.318 4.170 0.001 0.000 0.273 11 I C 1.569 177.600 176.117 -0.144 0.000 1.297 11 I CA 1.230 62.341 61.300 -0.315 0.000 1.452 11 I CB -0.280 37.348 38.000 -0.620 0.000 1.078 11 I HN 0.497 nan 8.210 nan 0.000 0.484 12 Y N -0.860 119.547 120.300 0.177 0.000 2.458 12 Y HA 0.350 4.901 4.550 0.002 0.000 0.256 12 Y C 1.591 177.630 175.900 0.232 0.000 1.159 12 Y CA -0.261 57.990 58.100 0.251 0.000 1.261 12 Y CB -0.550 38.012 38.460 0.170 0.000 1.119 12 Y HN 0.013 nan 8.280 nan 0.000 0.524 13 S N 3.293 119.147 115.700 0.256 0.000 2.537 13 S HA 0.011 4.482 4.470 0.001 0.000 0.286 13 S C -1.108 173.616 174.600 0.206 0.000 1.299 13 S CA -1.100 57.209 58.200 0.182 0.000 1.067 13 S CB 0.772 64.008 63.200 0.059 0.000 0.864 13 S HN 0.128 nan 8.310 nan 0.000 0.494 14 P HA -0.000 nan 4.420 nan 0.000 0.219 14 P C 1.614 178.796 177.300 -0.196 0.000 1.150 14 P CA 1.338 64.563 63.100 0.208 0.000 0.814 14 P CB -0.441 31.484 31.700 0.376 0.000 0.787 15 G N 1.026 109.641 108.800 -0.309 0.000 2.469 15 G HA2 -0.283 3.678 3.960 0.001 0.000 0.219 15 G HA3 -0.283 3.678 3.960 0.001 0.000 0.219 15 G C 1.559 176.141 174.900 -0.530 0.000 1.150 15 G CA 0.909 45.567 45.100 -0.737 0.000 0.763 15 G HN 0.287 nan 8.290 nan 0.000 0.561 16 L N -0.929 120.065 121.223 -0.381 0.000 2.046 16 L HA 0.063 4.403 4.340 0.001 0.000 0.208 16 L C 2.485 178.949 176.870 -0.675 0.000 1.077 16 L CA 1.636 56.151 54.840 -0.542 0.000 0.747 16 L CB -0.405 41.240 42.059 -0.691 0.000 0.896 16 L HN 0.416 nan 8.230 nan 0.000 0.432 17 W N -1.060 120.087 121.300 -0.255 0.000 2.576 17 W HA 0.191 4.852 4.660 0.001 0.000 0.270 17 W C 2.434 178.799 176.519 -0.256 0.000 1.255 17 W CA 0.575 57.771 57.345 -0.247 0.000 1.314 17 W CB -0.464 28.928 29.460 -0.113 0.000 1.101 17 W HN 0.183 nan 8.180 nan 0.000 0.595 18 A N 0.004 122.717 122.820 -0.177 0.000 2.067 18 A HA -0.095 4.225 4.320 0.001 0.000 0.219 18 A C 1.861 179.302 177.584 -0.238 0.000 1.158 18 A CA 1.216 53.114 52.037 -0.231 0.000 0.661 18 A CB -0.476 18.138 19.000 -0.644 0.000 0.801 18 A HN 0.302 nan 8.150 nan 0.000 0.452 19 L N -1.247 119.778 121.223 -0.330 0.000 2.221 19 L HA 0.291 4.632 4.340 0.001 0.000 0.202 19 L C 2.594 179.275 176.870 -0.315 0.000 1.074 19 L CA 1.602 56.241 54.840 -0.336 0.000 0.795 19 L CB -0.591 41.244 42.059 -0.373 0.000 0.960 19 L HN 0.254 nan 8.230 nan 0.000 0.458 20 A N -0.796 121.775 122.820 -0.417 0.000 1.902 20 A HA -0.199 4.122 4.320 0.001 0.000 0.217 20 A C 2.270 179.569 177.584 -0.475 0.000 1.181 20 A CA 1.691 53.371 52.037 -0.595 0.000 0.623 20 A CB -0.634 17.783 19.000 -0.972 0.000 0.818 20 A HN 0.476 nan 8.150 nan 0.000 0.443 21 E N 0.292 120.368 120.200 -0.206 0.000 2.110 21 E HA -0.131 4.220 4.350 0.001 0.000 0.193 21 E C 2.133 178.838 176.600 0.176 0.000 0.988 21 E CA 1.296 57.836 56.400 0.234 0.000 0.804 21 E CB -0.286 29.580 29.700 0.277 0.000 0.745 21 E HN 0.483 nan 8.360 nan 0.000 0.458 22 A N 0.670 123.529 122.820 0.064 0.000 2.016 22 A HA 0.101 4.422 4.320 0.001 0.000 0.217 22 A C 2.321 180.031 177.584 0.210 0.000 1.162 22 A CA 1.431 53.540 52.037 0.120 0.000 0.662 22 A CB -0.338 18.684 19.000 0.038 0.000 0.812 22 A HN 0.303 nan 8.150 nan 0.000 0.450 23 A N 0.536 123.398 122.820 0.069 0.000 1.929 23 A HA -0.049 4.272 4.320 0.001 0.000 0.216 23 A C 2.416 180.141 177.584 0.234 0.000 1.176 23 A CA 1.947 54.038 52.037 0.090 0.000 0.628 23 A CB -0.920 18.037 19.000 -0.072 0.000 0.816 23 A HN 0.958 nan 8.150 nan 0.000 0.444 24 S N -0.523 115.310 115.700 0.222 0.000 2.469 24 S HA -0.152 4.319 4.470 0.001 0.000 0.238 24 S C 1.275 175.967 174.600 0.153 0.000 0.998 24 S CA 1.136 59.478 58.200 0.237 0.000 0.957 24 S CB -0.345 63.106 63.200 0.419 0.000 0.764 24 S HN 0.522 nan 8.310 nan 0.000 0.514 25 Q N 0.107 120.002 119.800 0.157 0.000 2.431 25 Q HA 0.239 4.580 4.340 0.001 0.000 0.210 25 Q C -0.262 175.463 176.000 -0.459 0.000 0.958 25 Q CA 0.423 56.132 55.803 -0.156 0.000 0.957 25 Q CB -0.579 27.992 28.738 -0.278 0.000 1.007 25 Q HN 0.816 nan 8.270 nan 0.000 0.511 26 F N -1.967 117.997 119.950 0.022 0.000 3.031 26 F HA 0.452 4.980 4.527 0.001 0.000 0.365 26 F C 0.868 176.684 175.800 0.027 0.000 1.128 26 F CA -0.108 57.908 58.000 0.026 0.000 1.068 26 F CB 1.066 40.088 39.000 0.037 0.000 1.280 26 F HN -0.028 nan 8.300 nan 0.000 0.529 27 G N 0.120 109.029 108.800 0.181 0.000 2.320 27 G HA2 0.201 4.162 3.960 0.001 0.000 0.297 27 G HA3 0.201 4.162 3.960 0.001 0.000 0.297 27 G C -1.561 173.358 174.900 0.033 0.000 1.344 27 G CA -1.092 44.071 45.100 0.105 0.000 0.851 27 G HN -0.087 nan 8.290 nan 0.000 0.567 28 E N -0.236 119.956 120.200 -0.014 0.000 2.406 28 E HA 0.337 4.688 4.350 0.001 0.000 0.258 28 E C -0.033 176.311 176.600 -0.426 0.000 1.043 28 E CA 0.077 56.361 56.400 -0.194 0.000 0.929 28 E CB 1.376 31.012 29.700 -0.105 0.000 0.969 28 E HN 0.287 nan 8.360 nan 0.000 0.462 29 V N 4.791 124.388 119.914 -0.529 0.000 2.630 29 V HA 0.444 4.565 4.120 0.001 0.000 0.305 29 V C -0.537 174.982 176.094 -0.957 0.000 1.046 29 V CA -0.543 61.459 62.300 -0.497 0.000 0.934 29 V CB 0.805 32.559 31.823 -0.115 0.000 1.003 29 V HN 0.449 nan 8.190 nan 0.000 0.451 30 F N 2.144 121.981 119.950 -0.187 0.000 2.561 30 F HA 0.644 5.172 4.527 0.001 0.000 0.313 30 F C -0.310 175.412 175.800 -0.129 0.000 1.126 30 F CA -0.850 56.902 58.000 -0.413 0.000 0.918 30 F CB 1.988 40.419 39.000 -0.948 0.000 1.199 30 F HN 0.123 nan 8.300 nan 0.000 0.444 31 V N 2.576 122.576 119.914 0.143 0.000 2.459 31 V HA 0.858 4.979 4.120 0.001 0.000 0.295 31 V C -0.547 175.693 176.094 0.244 0.000 1.029 31 V CA -0.731 61.591 62.300 0.037 0.000 0.874 31 V CB 1.603 33.239 31.823 -0.312 0.000 0.985 31 V HN 0.898 nan 8.190 nan 0.000 0.438 32 A N 4.150 127.054 122.820 0.141 0.000 2.457 32 A HA 0.929 5.250 4.320 0.001 0.000 0.283 32 A C -0.308 177.282 177.584 0.009 0.000 1.166 32 A CA -0.061 52.071 52.037 0.158 0.000 0.740 32 A CB 1.239 20.359 19.000 0.201 0.000 1.181 32 A HN 1.264 nan 8.150 nan 0.000 0.446 33 A N 3.576 126.373 122.820 -0.038 0.000 2.435 33 A HA 1.015 5.336 4.320 0.001 0.000 0.296 33 A C -3.087 174.468 177.584 -0.049 0.000 1.147 33 A CA -2.018 49.966 52.037 -0.089 0.000 0.775 33 A CB 1.078 19.962 19.000 -0.192 0.000 1.340 33 A HN 0.486 nan 8.150 nan 0.000 0.427 34 P HA 0.288 nan 4.420 nan 0.000 0.273 34 P C -0.708 176.595 177.300 0.005 0.000 1.250 34 P CA -0.007 63.090 63.100 -0.005 0.000 0.793 34 P CB 0.532 32.233 31.700 0.002 0.000 1.011 46 T N 0.454 115.003 114.554 -0.009 0.000 3.015 46 T HA 0.367 4.718 4.350 0.001 0.000 0.250 46 T C 0.905 175.652 174.700 0.077 0.000 1.057 46 T CA 0.778 62.905 62.100 0.045 0.000 1.066 46 T CB -0.290 68.598 68.868 0.033 0.000 0.959 46 T HN 0.795 nan 8.240 nan 0.000 0.488 47 I N 1.219 121.822 120.570 0.055 0.000 2.692 47 I HA 0.561 4.732 4.170 0.001 0.000 0.284 47 I C 0.589 176.789 176.117 0.139 0.000 1.159 47 I CA -1.217 60.124 61.300 0.068 0.000 1.423 47 I CB 0.193 38.216 38.000 0.038 0.000 1.380 47 I HN 0.113 nan 8.210 nan 0.000 0.580 48 A N 6.691 129.568 122.820 0.096 0.000 2.573 48 A HA 0.084 4.404 4.320 0.001 0.000 0.250 48 A C 0.123 177.782 177.584 0.124 0.000 1.049 48 A CA 0.310 52.394 52.037 0.078 0.000 0.767 48 A CB -0.686 18.320 19.000 0.011 0.000 0.965 48 A HN 0.973 nan 8.150 nan 0.000 0.514 49 H N 2.313 121.369 119.070 -0.023 0.000 2.768 49 H HA 0.710 5.267 4.556 0.001 0.000 0.371 49 H C -2.915 172.391 175.328 -0.038 0.000 1.151 49 H CA -2.418 53.616 56.048 -0.024 0.000 1.165 49 H CB 0.694 30.447 29.762 -0.016 0.000 1.722 49 H HN 0.511 nan 8.280 nan 0.000 0.543 50 P HA 0.267 nan 4.420 nan 0.000 0.276 50 P C -0.676 176.568 177.300 -0.092 0.000 1.230 50 P CA -0.452 62.597 63.100 -0.086 0.000 0.776 50 P CB 1.508 33.190 31.700 -0.029 0.000 0.888 51 V N 4.153 123.974 119.914 -0.155 0.000 2.760 51 V HA 0.439 4.560 4.120 0.001 0.000 0.309 51 V C 0.079 176.067 176.094 -0.177 0.000 1.077 51 V CA -0.801 61.415 62.300 -0.140 0.000 0.910 51 V CB 2.291 34.001 31.823 -0.188 0.000 1.008 51 V HN 0.574 nan 8.190 nan 0.000 0.424 52 R N 3.065 123.454 120.500 -0.185 0.000 2.562 52 R HA 0.908 5.248 4.340 0.001 0.000 0.298 52 R C -0.594 175.432 176.300 -0.455 0.000 0.961 52 R CA -0.576 55.320 56.100 -0.340 0.000 0.881 52 R CB 2.345 32.440 30.300 -0.342 0.000 1.159 52 R HN 0.755 nan 8.270 nan 0.000 0.450 53 A N 2.279 124.753 122.820 -0.575 0.000 2.384 53 A HA 0.810 5.131 4.320 0.001 0.000 0.312 53 A C -1.591 175.665 177.584 -0.547 0.000 1.113 53 A CA -0.667 51.107 52.037 -0.438 0.000 0.779 53 A CB 1.291 20.025 19.000 -0.443 0.000 1.307 53 A HN 0.636 nan 8.150 nan 0.000 0.436 54 Y N -0.438 119.996 120.300 0.223 0.000 2.433 54 Y HA 0.437 4.988 4.550 0.001 0.000 0.337 54 Y C -2.566 173.579 175.900 0.407 0.000 1.026 54 Y CA -2.429 55.835 58.100 0.273 0.000 1.037 54 Y CB 1.878 40.447 38.460 0.181 0.000 1.245 54 Y HN 0.436 nan 8.280 nan 0.000 0.443 55 P HA -0.026 nan 4.420 nan 0.000 0.261 55 P C -0.703 176.704 177.300 0.178 0.000 1.183 55 P CA 0.810 63.998 63.100 0.147 0.000 0.761 55 P CB 0.264 32.052 31.700 0.147 0.000 0.785 56 H N 4.967 124.032 119.070 -0.009 0.000 2.689 56 H HA 0.312 4.868 4.556 0.001 0.000 0.346 56 H C -2.579 172.780 175.328 0.052 0.000 1.037 56 H CA -2.368 53.720 56.048 0.067 0.000 1.234 56 H CB 2.120 31.951 29.762 0.115 0.000 1.572 56 H HN 0.255 nan 8.280 nan 0.000 0.524 57 P HA 0.029 nan 4.420 nan 0.000 0.276 57 P C -0.264 176.969 177.300 -0.111 0.000 1.253 57 P CA -0.250 62.769 63.100 -0.134 0.000 0.766 57 P CB 0.833 32.436 31.700 -0.162 0.000 0.845 58 S N 5.004 120.655 115.700 -0.082 0.000 2.610 58 S HA 0.617 5.088 4.470 0.001 0.000 0.273 58 S C -1.759 172.638 174.600 -0.338 0.000 1.274 58 S CA -0.968 57.071 58.200 -0.268 0.000 1.023 58 S CB 0.251 63.434 63.200 -0.029 0.000 0.962 58 S HN 0.379 nan 8.310 nan 0.000 0.523 64 H N 0.816 119.474 119.070 -0.687 0.000 3.239 64 H HA 0.455 5.012 4.556 0.001 0.000 0.320 64 H C -1.752 173.316 175.328 -0.433 0.000 1.074 64 H CA -0.481 55.281 56.048 -0.476 0.000 1.553 64 H CB 0.128 29.762 29.762 -0.214 0.000 1.752 64 H HN 0.270 nan 8.280 nan 0.000 0.513 65 F N 4.541 124.312 119.950 -0.299 0.000 2.402 65 F HA 0.458 4.986 4.527 0.001 0.000 0.355 65 F C -2.317 173.340 175.800 -0.238 0.000 1.123 65 F CA -3.466 54.409 58.000 -0.208 0.000 1.021 65 F CB 0.542 39.464 39.000 -0.129 0.000 1.160 65 F HN 0.259 nan 8.300 nan 0.000 0.451 66 P HA 0.189 nan 4.420 nan 0.000 0.264 66 P C -0.566 176.905 177.300 0.285 0.000 1.173 66 P CA 0.519 63.741 63.100 0.204 0.000 0.761 66 P CB 0.581 32.471 31.700 0.317 0.000 0.794 67 A N 2.588 125.582 122.820 0.291 0.000 2.566 67 A HA 0.806 5.127 4.320 0.001 0.000 0.292 67 A C -1.859 175.747 177.584 0.037 0.000 1.112 67 A CA -0.358 51.880 52.037 0.335 0.000 0.707 67 A CB 1.215 20.502 19.000 0.478 0.000 1.302 67 A HN 0.403 nan 8.150 nan 0.000 0.409 68 Y N -0.529 119.961 120.300 0.316 0.000 2.544 68 Y HA 0.633 5.183 4.550 0.001 0.000 0.342 68 Y C 0.064 176.009 175.900 0.076 0.000 1.062 68 Y CA -0.483 57.727 58.100 0.184 0.000 1.023 68 Y CB 2.119 40.609 38.460 0.050 0.000 1.308 68 Y HN 0.825 nan 8.280 nan 0.000 0.457 69 R N 2.065 122.731 120.500 0.277 0.000 2.393 69 R HA 0.807 5.148 4.340 0.001 0.000 0.310 69 R C -2.040 174.352 176.300 0.154 0.000 0.968 69 R CA -0.582 55.588 56.100 0.117 0.000 0.867 69 R CB 1.021 31.394 30.300 0.122 0.000 1.124 69 R HN 0.520 nan 8.270 nan 0.000 0.450 70 V N 5.377 125.333 119.914 0.070 0.000 2.378 70 V HA 0.337 4.458 4.120 0.001 0.000 0.288 70 V C 0.558 176.676 176.094 0.040 0.000 1.016 70 V CA -0.859 61.452 62.300 0.019 0.000 0.840 70 V CB 1.303 33.116 31.823 -0.016 0.000 0.994 70 V HN 0.743 nan 8.190 nan 0.000 0.431 71 R N 3.500 124.027 120.500 0.045 0.000 3.641 71 R HA 0.423 4.763 4.340 0.001 0.000 0.189 71 R C 0.207 176.533 176.300 0.043 0.000 1.706 71 R CA 0.487 56.633 56.100 0.077 0.000 1.311 71 R CB -0.384 29.987 30.300 0.118 0.000 1.330 71 R HN 1.005 nan 8.270 nan 0.000 0.727 72 G N -0.017 108.808 108.800 0.042 0.000 2.495 72 G HA2 0.121 4.082 3.960 0.001 0.000 0.294 72 G HA3 0.121 4.082 3.960 0.001 0.000 0.294 72 G C -0.558 174.368 174.900 0.043 0.000 1.397 72 G CA -0.450 44.680 45.100 0.051 0.000 0.790 72 G HN 0.276 nan 8.290 nan 0.000 0.486 73 T N -1.423 113.159 114.554 0.048 0.000 2.698 73 T HA 0.448 4.799 4.350 0.001 0.000 0.295 73 T C -1.523 173.191 174.700 0.024 0.000 1.007 73 T CA -0.611 61.506 62.100 0.030 0.000 0.980 73 T CB 1.513 70.394 68.868 0.021 0.000 1.036 73 T HN 0.122 nan 8.240 nan 0.000 0.526 74 P HA 0.057 nan 4.420 nan 0.000 0.216 74 P C 1.769 179.076 177.300 0.010 0.000 1.153 74 P CA 1.488 64.591 63.100 0.004 0.000 0.844 74 P CB -0.425 31.272 31.700 -0.006 0.000 0.787 75 A N 0.307 123.129 122.820 0.004 0.000 1.873 75 A HA -0.279 4.042 4.320 0.001 0.000 0.218 75 A C 2.060 179.676 177.584 0.053 0.000 1.193 75 A CA 2.348 54.383 52.037 -0.002 0.000 0.629 75 A CB -1.677 17.309 19.000 -0.022 0.000 0.826 75 A HN 0.102 nan 8.150 nan 0.000 0.447 76 D N -0.430 120.014 120.400 0.074 0.000 2.149 76 D HA -0.181 4.459 4.640 0.001 0.000 0.194 76 D C 2.007 178.332 176.300 0.042 0.000 1.001 76 D CA 1.651 55.698 54.000 0.078 0.000 0.849 76 D CB -0.729 40.123 40.800 0.087 0.000 0.939 76 D HN 0.476 nan 8.370 nan 0.000 0.449 77 C N 0.092 119.413 119.300 0.035 0.000 2.422 77 C HA -0.065 4.396 4.460 0.001 0.000 0.279 77 C C 2.912 177.941 174.990 0.065 0.000 1.305 77 C CA 0.140 59.176 59.018 0.031 0.000 1.757 77 C CB -0.763 26.991 27.740 0.024 0.000 1.962 77 C HN 0.192 nan 8.230 nan 0.000 0.499 78 V N 0.945 120.916 119.914 0.095 0.000 2.407 78 V HA -0.088 4.033 4.120 0.001 0.000 0.245 78 V C 2.632 178.863 176.094 0.228 0.000 1.041 78 V CA 1.922 64.316 62.300 0.156 0.000 1.040 78 V CB -1.191 30.722 31.823 0.150 0.000 0.671 78 V HN 0.561 nan 8.190 nan 0.000 0.455 79 A N 0.186 123.166 122.820 0.266 0.000 1.835 79 A HA -0.143 4.178 4.320 0.001 0.000 0.215 79 A C 2.207 179.813 177.584 0.036 0.000 1.199 79 A CA 1.624 53.792 52.037 0.219 0.000 0.615 79 A CB -0.753 18.369 19.000 0.202 0.000 0.838 79 A HN 0.345 nan 8.150 nan 0.000 0.444 80 L N -0.310 120.901 121.223 -0.019 0.000 2.042 80 L HA -0.193 4.148 4.340 0.001 0.000 0.210 80 L C 2.757 179.575 176.870 -0.088 0.000 1.076 80 L CA 2.171 56.949 54.840 -0.104 0.000 0.749 80 L CB -1.921 40.040 42.059 -0.163 0.000 0.893 80 L HN 0.534 nan 8.230 nan 0.000 0.432 81 G N -0.134 108.664 108.800 -0.004 0.000 2.476 81 G HA2 -0.278 3.683 3.960 0.001 0.000 0.218 81 G HA3 -0.278 3.683 3.960 0.001 0.000 0.218 81 G C 1.706 176.658 174.900 0.086 0.000 1.164 81 G CA 0.876 46.027 45.100 0.085 0.000 0.768 81 G HN 0.363 nan 8.290 nan 0.000 0.560 82 L N -0.776 120.482 121.223 0.058 0.000 2.109 82 L HA -0.028 4.313 4.340 0.001 0.000 0.207 82 L C 2.645 179.498 176.870 -0.028 0.000 1.086 82 L CA 1.093 55.943 54.840 0.016 0.000 0.760 82 L CB -0.513 41.533 42.059 -0.022 0.000 0.910 82 L HN 0.301 nan 8.230 nan 0.000 0.437 83 H N 0.529 119.516 119.070 -0.138 0.000 2.428 83 H HA -0.031 4.526 4.556 0.001 0.000 0.296 83 H C 2.033 177.249 175.328 -0.186 0.000 1.062 83 H CA 1.256 57.207 56.048 -0.161 0.000 1.350 83 H CB 0.435 30.093 29.762 -0.174 0.000 1.403 83 H HN 0.307 nan 8.280 nan 0.000 0.533 84 L N -1.194 119.934 121.223 -0.159 0.000 2.513 84 L HA 0.069 4.410 4.340 0.001 0.000 0.222 84 L C 1.532 178.219 176.870 -0.306 0.000 1.096 84 L CA 0.233 54.877 54.840 -0.326 0.000 0.857 84 L CB 0.068 41.742 42.059 -0.640 0.000 1.026 84 L HN 0.155 nan 8.230 nan 0.000 0.469 85 F N -0.860 118.985 119.950 -0.175 0.000 2.531 85 F HA 0.275 4.803 4.527 0.001 0.000 0.273 85 F C 1.907 177.450 175.800 -0.428 0.000 0.960 85 F CA -0.288 57.495 58.000 -0.362 0.000 1.207 85 F CB -0.064 38.666 39.000 -0.451 0.000 1.012 85 F HN -0.030 nan 8.300 nan 0.000 0.738 86 G N 1.923 110.687 108.800 -0.061 0.000 2.846 86 G HA2 0.087 4.048 3.960 0.001 0.000 0.257 86 G HA3 0.087 4.048 3.960 0.001 0.000 0.257 86 G C -2.183 172.656 174.900 -0.102 0.000 1.253 86 G CA -0.703 44.345 45.100 -0.086 0.000 0.918 86 G HN -0.040 nan 8.290 nan 0.000 0.597 87 P HA 0.240 nan 4.420 nan 0.000 0.271 87 P C -0.641 176.653 177.300 -0.012 0.000 1.233 87 P CA -0.129 62.945 63.100 -0.043 0.000 0.795 87 P CB 0.928 32.609 31.700 -0.032 0.000 0.936 88 V N 0.592 120.517 119.914 0.018 0.000 3.120 88 V HA 0.097 4.218 4.120 0.001 0.000 0.303 88 V C 0.180 176.307 176.094 0.055 0.000 1.238 88 V CA -0.203 62.136 62.300 0.066 0.000 1.008 88 V CB 2.146 34.026 31.823 0.095 0.000 1.064 88 V HN 0.446 nan 8.190 nan 0.000 0.434 89 D N 1.765 122.209 120.400 0.073 0.000 2.366 89 D HA 0.322 4.963 4.640 0.001 0.000 0.205 89 D C -0.205 176.118 176.300 0.038 0.000 1.022 89 D CA 0.439 54.469 54.000 0.050 0.000 0.868 89 D CB 0.833 41.673 40.800 0.067 0.000 0.953 89 D HN 0.213 nan 8.370 nan 0.000 0.514 90 L N 0.014 121.274 121.223 0.061 0.000 2.506 90 L HA 0.461 4.802 4.340 0.001 0.000 0.257 90 L C -1.948 174.964 176.870 0.071 0.000 0.964 90 L CA -0.923 53.946 54.840 0.048 0.000 0.836 90 L CB 2.087 44.202 42.059 0.093 0.000 1.384 90 L HN -0.300 nan 8.230 nan 0.000 0.410 91 V N 5.092 125.040 119.914 0.057 0.000 2.459 91 V HA 0.582 4.703 4.120 0.001 0.000 0.295 91 V C -0.410 175.749 176.094 0.108 0.000 1.029 91 V CA -0.425 61.922 62.300 0.078 0.000 0.874 91 V CB 1.642 33.505 31.823 0.068 0.000 0.985 91 V HN 0.628 nan 8.190 nan 0.000 0.438 92 L N 3.605 124.889 121.223 0.102 0.000 2.365 92 L HA 0.654 4.995 4.340 0.001 0.000 0.273 92 L C -0.190 176.733 176.870 0.087 0.000 1.000 92 L CA -0.280 54.649 54.840 0.148 0.000 0.819 92 L CB 2.186 44.290 42.059 0.075 0.000 1.284 92 L HN 0.617 nan 8.230 nan 0.000 0.418 93 S N 1.546 117.333 115.700 0.144 0.000 2.659 93 S HA 0.899 5.370 4.470 0.001 0.000 0.312 93 S C -0.195 174.468 174.600 0.103 0.000 1.114 93 S CA 0.265 58.508 58.200 0.071 0.000 1.063 93 S CB 1.189 64.421 63.200 0.052 0.000 0.996 93 S HN 1.026 nan 8.310 nan 0.000 0.478 94 G N 2.369 111.171 108.800 0.003 0.000 2.293 94 G HA2 0.042 4.003 3.960 0.001 0.000 0.282 94 G HA3 0.042 4.003 3.960 0.001 0.000 0.282 94 G C -1.307 173.511 174.900 -0.137 0.000 1.299 94 G CA -0.340 44.756 45.100 -0.005 0.000 1.018 94 G HN 0.987 nan 8.290 nan 0.000 0.478 95 V N 1.125 120.946 119.914 -0.156 0.000 2.614 95 V HA 0.406 4.527 4.120 0.001 0.000 0.291 95 V C 0.796 176.919 176.094 0.048 0.000 1.049 95 V CA -0.057 62.246 62.300 0.005 0.000 1.038 95 V CB 1.263 33.117 31.823 0.052 0.000 0.980 95 V HN 0.798 nan 8.190 nan 0.000 0.481 96 N N 4.001 122.759 118.700 0.097 0.000 2.488 96 N HA 0.260 5.001 4.740 0.001 0.000 0.274 96 N C -0.537 175.051 175.510 0.129 0.000 1.111 96 N CA -0.346 52.756 53.050 0.087 0.000 0.974 96 N CB 0.575 39.101 38.487 0.065 0.000 1.089 96 N HN 0.618 nan 8.380 nan 0.000 0.465 97 L N 3.410 124.712 121.223 0.132 0.000 2.407 97 L HA 0.471 4.812 4.340 0.001 0.000 0.282 97 L C 0.853 177.773 176.870 0.083 0.000 1.110 97 L CA -0.428 54.495 54.840 0.137 0.000 0.863 97 L CB -0.483 41.660 42.059 0.140 0.000 1.207 97 L HN 0.798 nan 8.230 nan 0.000 0.454 98 G N 1.577 110.418 108.800 0.068 0.000 2.764 98 G HA2 -0.038 3.923 3.960 0.001 0.000 0.678 98 G HA3 -0.038 3.923 3.960 0.001 0.000 0.678 98 G C -0.410 174.512 174.900 0.037 0.000 1.341 98 G CA -0.416 44.709 45.100 0.043 0.000 0.836 98 G HN 0.674 nan 8.290 nan 0.000 0.632 99 S N 0.818 116.530 115.700 0.020 0.000 2.600 99 S HA 0.645 5.115 4.470 0.001 0.000 0.265 99 S C 0.317 174.915 174.600 -0.002 0.000 1.325 99 S CA -0.383 57.822 58.200 0.009 0.000 1.002 99 S CB 1.526 64.725 63.200 -0.001 0.000 0.921 99 S HN 0.743 nan 8.310 nan 0.000 0.554 100 N N 1.151 119.843 118.700 -0.013 0.000 2.711 100 N HA 0.351 5.092 4.740 0.001 0.000 0.263 100 N C -1.421 174.067 175.510 -0.037 0.000 1.667 100 N CA -0.114 52.919 53.050 -0.028 0.000 0.785 100 N CB 0.539 39.012 38.487 -0.022 0.000 1.231 100 N HN 0.564 nan 8.380 nan 0.000 0.503 101 L N -0.797 120.403 121.223 -0.038 0.000 2.313 101 L HA 0.701 5.042 4.340 0.001 0.000 0.268 101 L C 1.555 178.416 176.870 -0.015 0.000 1.010 101 L CA -0.634 54.196 54.840 -0.016 0.000 0.814 101 L CB 1.122 43.185 42.059 0.007 0.000 1.304 101 L HN 0.320 nan 8.230 nan 0.000 0.441 102 G N 0.601 109.429 108.800 0.046 0.000 2.602 102 G HA2 -0.397 3.564 3.960 0.001 0.000 0.317 102 G HA3 -0.397 3.564 3.960 0.001 0.000 0.317 102 G C 0.993 175.968 174.900 0.124 0.000 1.327 102 G CA 0.849 46.019 45.100 0.117 0.000 0.971 102 G HN 1.107 nan 8.290 nan 0.000 0.540 103 H N 1.100 120.276 119.070 0.177 0.000 2.472 103 H HA -0.129 4.427 4.556 0.001 0.000 0.296 103 H C 2.114 177.579 175.328 0.228 0.000 1.120 103 H CA 2.209 58.371 56.048 0.189 0.000 1.250 103 H CB -0.523 29.283 29.762 0.073 0.000 1.366 103 H HN 0.798 nan 8.280 nan 0.000 0.524 104 E N 0.952 120.862 120.200 -0.482 0.000 2.153 104 E HA -0.075 4.276 4.350 0.001 0.000 0.194 104 E C 2.513 179.107 176.600 -0.011 0.000 0.988 104 E CA 1.109 57.349 56.400 -0.267 0.000 0.811 104 E CB -0.089 29.455 29.700 -0.261 0.000 0.746 104 E HN 0.535 nan 8.360 nan 0.000 0.466 105 I N -0.031 120.544 120.570 0.009 0.000 2.315 105 I HA -0.287 3.884 4.170 0.001 0.000 0.251 105 I C 1.836 177.909 176.117 -0.074 0.000 1.125 105 I CA 1.173 62.453 61.300 -0.032 0.000 1.392 105 I CB -0.371 37.594 38.000 -0.058 0.000 1.065 105 I HN 0.262 nan 8.210 nan 0.000 0.424 106 W N 0.653 121.853 121.300 -0.167 0.000 2.338 106 W HA -0.210 4.450 4.660 0.001 0.000 0.304 106 W C 1.849 177.997 176.519 -0.618 0.000 1.212 106 W CA 1.510 58.627 57.345 -0.379 0.000 1.264 106 W CB -0.468 28.742 29.460 -0.417 0.000 1.142 106 W HN 0.253 nan 8.180 nan 0.000 0.512 107 H N -2.375 116.811 119.070 0.193 0.000 2.467 107 H HA 0.270 4.827 4.556 0.001 0.000 0.275 107 H C 0.076 175.428 175.328 0.041 0.000 1.131 107 H CA -0.250 55.861 56.048 0.106 0.000 0.989 107 H CB 0.266 30.096 29.762 0.113 0.000 1.696 107 H HN -0.261 nan 8.280 nan 0.000 0.574 108 S N 0.243 115.970 115.700 0.045 0.000 2.499 108 S HA 0.232 4.702 4.470 0.001 0.000 0.275 108 S C 1.672 176.275 174.600 0.005 0.000 1.257 108 S CA -0.199 58.014 58.200 0.022 0.000 1.050 108 S CB 0.824 64.018 63.200 -0.011 0.000 0.937 108 S HN 0.601 nan 8.310 nan 0.000 0.490 109 G N 3.494 112.305 108.800 0.018 0.000 2.484 109 G HA2 -0.072 3.889 3.960 0.001 0.000 0.218 109 G HA3 -0.072 3.889 3.960 0.001 0.000 0.218 109 G C 1.206 176.102 174.900 -0.006 0.000 1.130 109 G CA 0.861 45.965 45.100 0.006 0.000 0.784 109 G HN 0.711 nan 8.290 nan 0.000 0.543 110 T N 0.810 115.363 114.554 -0.002 0.000 2.701 110 T HA -0.090 4.261 4.350 0.001 0.000 0.263 110 T C 2.571 177.260 174.700 -0.017 0.000 1.040 110 T CA 1.219 63.318 62.100 -0.001 0.000 1.147 110 T CB -0.207 68.668 68.868 0.013 0.000 0.865 110 T HN 0.050 nan 8.240 nan 0.000 0.426 111 V N 1.801 121.693 119.914 -0.036 0.000 2.427 111 V HA -0.112 4.009 4.120 0.001 0.000 0.248 111 V C 2.883 178.929 176.094 -0.080 0.000 1.051 111 V CA 1.500 63.760 62.300 -0.067 0.000 1.048 111 V CB -1.183 30.584 31.823 -0.094 0.000 0.666 111 V HN 0.514 nan 8.190 nan 0.000 0.456 112 A N 0.039 122.815 122.820 -0.073 0.000 1.978 112 A HA -0.151 4.170 4.320 0.001 0.000 0.220 112 A C 2.371 179.907 177.584 -0.080 0.000 1.170 112 A CA 2.126 54.113 52.037 -0.083 0.000 0.636 112 A CB -0.583 18.381 19.000 -0.061 0.000 0.810 112 A HN 0.579 nan 8.150 nan 0.000 0.448 113 A N -0.450 122.338 122.820 -0.054 0.000 1.930 113 A HA 0.306 4.627 4.320 0.001 0.000 0.215 113 A C 2.454 180.012 177.584 -0.043 0.000 1.176 113 A CA 1.616 53.626 52.037 -0.046 0.000 0.632 113 A CB -0.834 18.154 19.000 -0.019 0.000 0.819 113 A HN 0.974 nan 8.150 nan 0.000 0.445 114 A N -0.006 122.794 122.820 -0.032 0.000 1.930 114 A HA -0.130 4.191 4.320 0.001 0.000 0.217 114 A C 2.091 179.653 177.584 -0.038 0.000 1.175 114 A CA 1.933 53.961 52.037 -0.014 0.000 0.627 114 A CB -0.424 18.571 19.000 -0.008 0.000 0.815 114 A HN 0.529 nan 8.150 nan 0.000 0.443 115 K N -0.763 119.587 120.400 -0.083 0.000 2.063 115 K HA -0.251 4.070 4.320 0.001 0.000 0.208 115 K C 2.250 178.774 176.600 -0.127 0.000 1.048 115 K CA 1.807 58.028 56.287 -0.110 0.000 0.928 115 K CB -0.143 32.268 32.500 -0.148 0.000 0.713 115 K HN 0.400 nan 8.250 nan 0.000 0.442 116 Q N 0.010 119.697 119.800 -0.189 0.000 2.226 116 Q HA -0.065 4.276 4.340 0.001 0.000 0.204 116 Q C 1.673 177.402 176.000 -0.451 0.000 0.975 116 Q CA 1.935 57.508 55.803 -0.384 0.000 0.866 116 Q CB -0.466 28.068 28.738 -0.341 0.000 0.915 116 Q HN 0.443 nan 8.270 nan 0.000 0.440 117 G N -1.037 107.675 108.800 -0.146 0.000 2.404 117 G HA2 -0.279 3.682 3.960 0.001 0.000 0.214 117 G HA3 -0.279 3.682 3.960 0.001 0.000 0.214 117 G C 1.241 176.174 174.900 0.054 0.000 1.189 117 G CA 0.626 45.731 45.100 0.008 0.000 0.789 117 G HN 0.461 nan 8.290 nan 0.000 0.533 118 Y N 1.177 121.414 120.300 -0.104 0.000 2.128 118 Y HA -0.053 4.497 4.550 0.001 0.000 0.284 118 Y C 2.621 178.487 175.900 -0.056 0.000 1.154 118 Y CA 1.350 59.394 58.100 -0.092 0.000 1.149 118 Y CB -0.169 38.225 38.460 -0.110 0.000 0.976 118 Y HN 0.051 nan 8.280 nan 0.000 0.505 119 L N -0.861 120.423 121.223 0.102 0.000 2.551 119 L HA -0.232 4.108 4.340 0.001 0.000 0.230 119 L C 1.554 178.492 176.870 0.114 0.000 1.163 119 L CA 1.072 55.933 54.840 0.034 0.000 0.826 119 L CB -0.587 41.414 42.059 -0.096 0.000 0.943 119 L HN 0.333 nan 8.230 nan 0.000 0.452 120 F N -1.087 118.849 119.950 -0.024 0.000 2.695 120 F HA 0.194 4.722 4.527 0.001 0.000 0.303 120 F C 1.699 177.449 175.800 -0.083 0.000 1.091 120 F CA 0.226 58.202 58.000 -0.041 0.000 1.300 120 F CB 0.808 39.793 39.000 -0.025 0.000 1.071 120 F HN 0.232 nan 8.300 nan 0.000 0.578 121 G N 1.189 110.006 108.800 0.028 0.000 2.179 121 G HA2 -0.228 3.733 3.960 0.001 0.000 0.220 121 G HA3 -0.228 3.733 3.960 0.001 0.000 0.220 121 G C 0.048 174.844 174.900 -0.173 0.000 0.990 121 G CA -0.276 44.757 45.100 -0.111 0.000 0.646 121 G HN 0.154 nan 8.290 nan 0.000 0.517 122 L N 0.906 122.052 121.223 -0.129 0.000 2.358 122 L HA 0.732 5.073 4.340 0.001 0.000 0.268 122 L C 0.844 177.557 176.870 -0.261 0.000 1.032 122 L CA -0.963 53.788 54.840 -0.147 0.000 0.805 122 L CB 1.386 43.419 42.059 -0.043 0.000 1.253 122 L HN 0.084 nan 8.230 nan 0.000 0.452 123 S N 0.152 115.650 115.700 -0.337 0.000 2.603 123 S HA 0.689 5.160 4.470 0.001 0.000 0.268 123 S C -0.117 174.200 174.600 -0.472 0.000 1.317 123 S CA -0.508 57.284 58.200 -0.681 0.000 1.012 123 S CB 1.490 63.961 63.200 -1.215 0.000 0.926 123 S HN 0.722 nan 8.310 nan 0.000 0.539 124 A N 0.507 123.049 122.820 -0.462 0.000 2.594 124 A HA 0.837 5.158 4.320 0.001 0.000 0.295 124 A C -1.285 176.392 177.584 0.155 0.000 1.071 124 A CA -0.561 51.441 52.037 -0.058 0.000 0.685 124 A CB 1.337 20.351 19.000 0.022 0.000 1.285 124 A HN 1.214 nan 8.150 nan 0.000 0.405 125 A N 0.268 123.214 122.820 0.210 0.000 2.459 125 A HA 0.873 5.194 4.320 0.001 0.000 0.296 125 A C -0.366 177.228 177.584 0.016 0.000 1.039 125 A CA 0.168 52.277 52.037 0.120 0.000 0.698 125 A CB 1.198 20.298 19.000 0.166 0.000 1.261 125 A HN 2.483 nan 8.150 nan 0.000 0.405 126 A N 1.580 124.305 122.820 -0.158 0.000 2.317 126 A HA 0.857 5.178 4.320 0.001 0.000 0.327 126 A C -1.090 176.340 177.584 -0.258 0.000 1.178 126 A CA -0.296 51.702 52.037 -0.066 0.000 0.817 126 A CB 0.218 19.186 19.000 -0.054 0.000 1.189 126 A HN 0.735 nan 8.150 nan 0.000 0.489 127 F N 0.932 120.887 119.950 0.009 0.000 2.508 127 F HA 0.708 5.235 4.527 0.001 0.000 0.325 127 F C 0.625 176.435 175.800 0.017 0.000 1.090 127 F CA -0.159 57.850 58.000 0.015 0.000 0.945 127 F CB 2.606 41.617 39.000 0.019 0.000 1.156 127 F HN 0.468 nan 8.300 nan 0.000 0.463 128 S N 1.087 116.893 115.700 0.177 0.000 2.537 128 S HA 0.672 5.143 4.470 0.001 0.000 0.270 128 S C -1.633 173.034 174.600 0.111 0.000 1.142 128 S CA -0.779 57.495 58.200 0.123 0.000 0.870 128 S CB 2.272 65.505 63.200 0.055 0.000 1.112 128 S HN 0.553 nan 8.310 nan 0.000 0.466 129 V N 3.474 123.455 119.914 0.113 0.000 2.709 129 V HA 0.741 4.862 4.120 0.001 0.000 0.308 129 V C -2.597 173.524 176.094 0.044 0.000 1.062 129 V CA -2.466 59.882 62.300 0.080 0.000 0.901 129 V CB 2.221 34.112 31.823 0.114 0.000 1.003 129 V HN 0.727 nan 8.190 nan 0.000 0.425 130 P HA 0.175 nan 4.420 nan 0.000 0.269 130 P C -0.672 176.625 177.300 -0.005 0.000 1.215 130 P CA 0.106 63.205 63.100 -0.002 0.000 0.780 130 P CB 1.992 33.679 31.700 -0.021 0.000 0.898 131 L N 2.817 124.040 121.223 0.000 0.000 2.786 131 L HA 0.435 4.775 4.340 0.001 0.000 0.221 131 L C -0.514 176.353 176.870 -0.005 0.000 1.721 131 L CA 0.148 54.987 54.840 -0.002 0.000 2.738 131 L CB -1.404 40.665 42.059 0.017 0.000 2.544 131 L HN 0.327 nan 8.230 nan 0.000 0.746 132 N N 0.425 119.126 118.700 0.003 0.000 2.686 132 N HA 0.028 4.769 4.740 0.001 0.000 0.261 132 N C -0.017 175.489 175.510 -0.007 0.000 1.001 132 N CA 1.207 54.258 53.050 0.001 0.000 0.764 132 N CB -1.356 37.132 38.487 0.003 0.000 0.898 132 N HN 1.073 nan 8.380 nan 0.000 0.544 133 G N -0.639 108.156 108.800 -0.008 0.000 2.010 133 G HA2 -0.004 3.957 3.960 0.001 0.000 0.088 133 G HA3 -0.004 3.957 3.960 0.001 0.000 0.088 133 G C -1.201 173.689 174.900 -0.017 0.000 1.216 133 G CA -0.065 45.027 45.100 -0.014 0.000 1.074 133 G HN 0.534 nan 8.290 nan 0.000 0.300 134 E N 0.823 121.007 120.200 -0.026 0.000 2.212 134 E HA 0.634 4.985 4.350 0.001 0.000 0.270 134 E C 0.317 176.889 176.600 -0.046 0.000 0.956 134 E CA -0.752 55.628 56.400 -0.034 0.000 0.825 134 E CB 2.763 32.439 29.700 -0.040 0.000 1.167 134 E HN 0.981 nan 8.360 nan 0.000 0.400 135 V N -0.767 119.115 119.914 -0.053 0.000 3.003 135 V HA 0.423 4.544 4.120 0.001 0.000 0.305 135 V C -2.028 173.973 176.094 -0.154 0.000 1.078 135 V CA -1.403 60.848 62.300 -0.082 0.000 1.083 135 V CB 0.204 31.991 31.823 -0.061 0.000 1.039 135 V HN 0.779 nan 8.190 nan 0.000 0.481 136 P HA 0.302 nan 4.420 nan 0.000 0.279 136 P C -1.258 175.737 177.300 -0.509 0.000 1.252 136 P CA -0.128 62.719 63.100 -0.422 0.000 0.811 136 P CB 1.106 32.438 31.700 -0.614 0.000 1.035 137 D N 0.855 121.042 120.400 -0.354 0.000 2.505 137 D HA 0.166 4.806 4.640 0.001 0.000 0.242 137 D C 0.595 176.812 176.300 -0.139 0.000 1.136 137 D CA -0.633 53.244 54.000 -0.205 0.000 0.954 137 D CB -0.499 40.254 40.800 -0.079 0.000 1.002 137 D HN -0.013 nan 8.370 nan 0.000 0.512 138 F N 2.167 122.150 119.950 0.056 0.000 2.069 138 F HA -0.099 4.429 4.527 0.002 0.000 0.298 138 F C 2.603 178.440 175.800 0.061 0.000 1.113 138 F CA 1.254 59.290 58.000 0.061 0.000 1.214 138 F CB -1.031 38.007 39.000 0.065 0.000 0.978 138 F HN 0.469 nan 8.300 nan 0.000 0.474 139 A N -0.195 122.768 122.820 0.238 0.000 2.125 139 A HA 0.014 4.334 4.320 0.001 0.000 0.219 139 A C 2.364 180.013 177.584 0.107 0.000 1.156 139 A CA 1.594 53.722 52.037 0.152 0.000 0.671 139 A CB -1.392 17.678 19.000 0.116 0.000 0.794 139 A HN 0.423 nan 8.150 nan 0.000 0.459 140 G N -1.771 107.086 108.800 0.094 0.000 3.126 140 G HA2 0.347 4.308 3.960 0.001 0.000 0.224 140 G HA3 0.347 4.308 3.960 0.001 0.000 0.224 140 G C 1.018 175.980 174.900 0.103 0.000 1.142 140 G CA 0.129 45.272 45.100 0.072 0.000 0.759 140 G HN 0.392 nan 8.290 nan 0.000 0.550 141 L N -0.857 120.453 121.223 0.144 0.000 2.701 141 L HA 0.316 4.656 4.340 0.001 0.000 0.238 141 L C 2.520 179.515 176.870 0.208 0.000 1.106 141 L CA -0.208 54.752 54.840 0.200 0.000 0.898 141 L CB 0.152 42.342 42.059 0.217 0.000 1.188 141 L HN 0.108 nan 8.230 nan 0.000 0.508 142 R N 1.101 121.697 120.500 0.160 0.000 2.153 142 R HA -0.214 4.127 4.340 0.001 0.000 0.252 142 R C -0.624 175.732 176.300 0.092 0.000 1.158 142 R CA 1.990 58.164 56.100 0.124 0.000 0.975 142 R CB -0.992 29.364 30.300 0.093 0.000 0.871 142 R HN 0.184 nan 8.270 nan 0.000 0.450 143 P HA -0.217 nan 4.420 nan 0.000 0.214 143 P C 0.340 177.569 177.300 -0.118 0.000 1.172 143 P CA 1.805 64.836 63.100 -0.115 0.000 0.925 143 P CB -0.235 31.337 31.700 -0.213 0.000 0.793 144 W N -1.580 119.773 121.300 0.089 0.000 2.678 144 W HA 0.106 4.767 4.660 0.001 0.000 0.256 144 W C 2.214 178.805 176.519 0.121 0.000 1.280 144 W CA -0.031 57.379 57.345 0.108 0.000 1.345 144 W CB -0.658 28.876 29.460 0.123 0.000 1.118 144 W HN -0.096 nan 8.180 nan 0.000 0.629 145 L N -0.197 121.205 121.223 0.297 0.000 2.056 145 L HA -0.192 4.149 4.340 0.001 0.000 0.207 145 L C 2.123 179.082 176.870 0.149 0.000 1.078 145 L CA 1.286 56.233 54.840 0.178 0.000 0.749 145 L CB -0.657 41.446 42.059 0.073 0.000 0.901 145 L HN 0.076 nan 8.230 nan 0.000 0.433 146 L N -1.025 120.310 121.223 0.188 0.000 2.093 146 L HA -0.171 4.170 4.340 0.001 0.000 0.208 146 L C 2.817 179.846 176.870 0.264 0.000 1.085 146 L CA 0.749 55.775 54.840 0.310 0.000 0.755 146 L CB -0.586 41.611 42.059 0.231 0.000 0.904 146 L HN 0.228 nan 8.230 nan 0.000 0.435 147 R N 0.180 120.779 120.500 0.164 0.000 2.062 147 R HA -0.110 4.231 4.340 0.001 0.000 0.231 147 R C 2.172 178.548 176.300 0.127 0.000 1.136 147 R CA 2.071 58.241 56.100 0.116 0.000 0.948 147 R CB -0.751 29.586 30.300 0.062 0.000 0.845 147 R HN 0.214 nan 8.270 nan 0.000 0.430 148 T N 1.976 116.675 114.554 0.242 0.000 2.803 148 T HA -0.077 4.274 4.350 0.001 0.000 0.269 148 T C 1.843 176.632 174.700 0.148 0.000 1.052 148 T CA 1.119 63.365 62.100 0.245 0.000 1.136 148 T CB -0.069 69.059 68.868 0.433 0.000 0.864 148 T HN 0.174 nan 8.240 nan 0.000 0.467 149 L N 0.304 121.571 121.223 0.074 0.000 2.156 149 L HA -0.017 4.324 4.340 0.001 0.000 0.208 149 L C 2.626 179.362 176.870 -0.222 0.000 1.095 149 L CA 1.201 55.959 54.840 -0.138 0.000 0.770 149 L CB -0.390 41.377 42.059 -0.486 0.000 0.914 149 L HN 0.347 nan 8.230 nan 0.000 0.439 150 E N -0.442 119.723 120.200 -0.059 0.000 2.047 150 E HA -0.179 4.172 4.350 0.001 0.000 0.191 150 E C 2.028 178.628 176.600 -0.000 0.000 0.987 150 E CA 1.791 58.225 56.400 0.056 0.000 0.799 150 E CB -0.117 29.678 29.700 0.159 0.000 0.752 150 E HN 0.407 nan 8.360 nan 0.000 0.449 151 T N 1.853 116.380 114.554 -0.044 0.000 2.720 151 T HA -0.164 4.187 4.350 0.001 0.000 0.268 151 T C 1.980 176.686 174.700 0.010 0.000 1.037 151 T CA 1.039 63.106 62.100 -0.055 0.000 1.144 151 T CB -0.236 68.469 68.868 -0.273 0.000 0.864 151 T HN 0.083 nan 8.240 nan 0.000 0.444 152 L N 0.211 121.407 121.223 -0.045 0.000 2.027 152 L HA 0.052 4.393 4.340 0.001 0.000 0.206 152 L C 2.454 179.168 176.870 -0.259 0.000 1.074 152 L CA 0.965 55.678 54.840 -0.211 0.000 0.745 152 L CB -0.636 41.268 42.059 -0.259 0.000 0.898 152 L HN 0.204 nan 8.230 nan 0.000 0.433 153 L N -0.331 120.837 121.223 -0.091 0.000 2.447 153 L HA -0.164 4.177 4.340 0.001 0.000 0.225 153 L C 2.510 179.412 176.870 0.054 0.000 1.148 153 L CA 0.980 55.834 54.840 0.024 0.000 0.808 153 L CB -0.303 41.758 42.059 0.004 0.000 0.928 153 L HN 0.238 nan 8.230 nan 0.000 0.448 154 R N -1.169 119.342 120.500 0.019 0.000 2.308 154 R HA 0.196 4.537 4.340 0.001 0.000 0.202 154 R C 0.616 176.930 176.300 0.023 0.000 0.898 154 R CA -0.258 55.864 56.100 0.038 0.000 1.046 154 R CB 0.392 30.715 30.300 0.039 0.000 1.026 154 R HN 0.231 nan 8.270 nan 0.000 0.512 155 L N 2.576 123.783 121.223 -0.026 0.000 2.483 155 L HA -0.036 4.305 4.340 0.001 0.000 0.275 155 L C 0.596 177.503 176.870 0.063 0.000 1.220 155 L CA 0.085 54.897 54.840 -0.046 0.000 0.833 155 L CB 0.438 42.370 42.059 -0.212 0.000 1.102 155 L HN 0.215 nan 8.230 nan 0.000 0.490 156 E N 3.413 123.646 120.200 0.056 0.000 2.366 156 E HA 0.142 4.493 4.350 0.001 0.000 0.266 156 E C -0.761 175.952 176.600 0.189 0.000 1.015 156 E CA -0.275 56.180 56.400 0.092 0.000 0.906 156 E CB 0.687 30.414 29.700 0.045 0.000 0.979 156 E HN 0.380 nan 8.360 nan 0.000 0.443 157 R N 3.763 124.374 120.500 0.185 0.000 2.532 157 R HA 0.416 4.757 4.340 0.001 0.000 0.272 157 R C -1.839 174.498 176.300 0.062 0.000 1.032 157 R CA -1.821 54.388 56.100 0.180 0.000 1.089 157 R CB 0.443 30.822 30.300 0.133 0.000 1.098 157 R HN 0.645 nan 8.270 nan 0.000 0.526 158 P HA 0.222 nan 4.420 nan 0.000 0.281 158 P C -1.239 176.146 177.300 0.142 0.000 1.249 158 P CA -0.306 62.734 63.100 -0.101 0.000 0.810 158 P CB 0.677 32.150 31.700 -0.379 0.000 1.008 159 F N 0.414 120.509 119.950 0.243 0.000 2.631 159 F HA 0.757 5.285 4.527 0.001 0.000 0.328 159 F C -1.504 174.482 175.800 0.310 0.000 1.067 159 F CA -1.688 56.475 58.000 0.271 0.000 0.969 159 F CB 1.202 40.282 39.000 0.133 0.000 1.332 159 F HN 0.133 nan 8.300 nan 0.000 0.490 160 L N 2.757 124.188 121.223 0.347 0.000 2.573 160 L HA 0.686 5.027 4.340 0.001 0.000 0.260 160 L C -1.813 175.127 176.870 0.115 0.000 0.997 160 L CA -0.383 54.510 54.840 0.088 0.000 0.890 160 L CB 1.366 43.173 42.059 -0.420 0.000 1.179 160 L HN 0.627 nan 8.230 nan 0.000 0.439 161 V N 3.118 123.158 119.914 0.210 0.000 2.715 161 V HA 0.585 4.706 4.120 0.001 0.000 0.310 161 V C -0.392 175.664 176.094 -0.064 0.000 1.054 161 V CA -0.778 61.574 62.300 0.087 0.000 0.928 161 V CB 2.128 34.037 31.823 0.144 0.000 1.007 161 V HN 0.741 nan 8.190 nan 0.000 0.437 162 N N 2.363 121.007 118.700 -0.093 0.000 2.469 162 N HA 0.499 5.240 4.740 0.001 0.000 0.253 162 N C -1.077 174.313 175.510 -0.200 0.000 0.970 162 N CA -0.230 52.728 53.050 -0.153 0.000 0.940 162 N CB 1.492 39.915 38.487 -0.106 0.000 1.128 162 N HN 0.455 nan 8.380 nan 0.000 0.503 163 V N 3.458 123.176 119.914 -0.327 0.000 2.427 163 V HA 0.439 4.560 4.120 0.001 0.000 0.286 163 V C -0.333 175.679 176.094 -0.137 0.000 1.034 163 V CA -0.790 61.332 62.300 -0.296 0.000 0.893 163 V CB 1.160 32.688 31.823 -0.492 0.000 0.982 163 V HN 0.665 nan 8.190 nan 0.000 0.452 164 N N 3.931 122.565 118.700 -0.110 0.000 2.491 164 N HA 0.622 5.363 4.740 0.001 0.000 0.274 164 N C -1.351 174.124 175.510 -0.058 0.000 1.023 164 N CA -0.439 52.578 53.050 -0.055 0.000 0.902 164 N CB 1.522 39.973 38.487 -0.061 0.000 1.267 164 N HN 0.477 nan 8.380 nan 0.000 0.503 165 L N 4.043 125.270 121.223 0.005 0.000 2.264 165 L HA 0.548 4.889 4.340 0.001 0.000 0.289 165 L C -1.807 175.043 176.870 -0.034 0.000 1.044 165 L CA -1.687 53.147 54.840 -0.010 0.000 0.807 165 L CB 0.491 42.600 42.059 0.085 0.000 1.192 165 L HN 0.385 nan 8.230 nan 0.000 0.425 166 P HA 0.097 nan 4.420 nan 0.000 0.275 166 P C 0.936 178.196 177.300 -0.067 0.000 1.270 166 P CA -0.379 62.662 63.100 -0.097 0.000 0.791 166 P CB 1.155 32.759 31.700 -0.160 0.000 1.089 167 L N -0.586 120.595 121.223 -0.070 0.000 2.005 167 L HA -0.068 4.273 4.340 0.001 0.000 0.207 167 L C 1.705 178.552 176.870 -0.039 0.000 1.072 167 L CA 1.663 56.468 54.840 -0.058 0.000 0.744 167 L CB -0.359 41.660 42.059 -0.067 0.000 0.895 167 L HN 0.293 nan 8.230 nan 0.000 0.433 168 R N 0.147 120.614 120.500 -0.055 0.000 2.505 168 R HA 0.265 4.606 4.340 0.001 0.000 0.284 168 R C -2.346 173.921 176.300 -0.055 0.000 1.324 168 R CA -1.772 54.312 56.100 -0.028 0.000 1.432 168 R CB 0.745 31.023 30.300 -0.036 0.000 1.107 168 R HN 0.007 nan 8.270 nan 0.000 0.587 169 P HA 0.014 nan 4.420 nan 0.000 0.271 169 P C -0.247 177.046 177.300 -0.013 0.000 1.226 169 P CA -0.059 62.937 63.100 -0.172 0.000 0.765 169 P CB 0.717 32.222 31.700 -0.325 0.000 0.835 170 K N 1.771 122.088 120.400 -0.139 0.000 2.469 170 K HA 0.563 4.884 4.320 0.001 0.000 0.204 170 K C 0.479 177.168 176.600 0.148 0.000 1.047 170 K CA -0.545 55.787 56.287 0.075 0.000 1.072 170 K CB 0.461 32.930 32.500 -0.052 0.000 0.863 170 K HN 0.507 nan 8.250 nan 0.000 0.530 171 G N 0.334 108.982 108.800 -0.252 0.000 2.335 171 G HA2 0.313 4.274 3.960 0.001 0.000 0.291 171 G HA3 0.313 4.274 3.960 0.001 0.000 0.291 171 G C -2.237 172.332 174.900 -0.552 0.000 1.261 171 G CA -0.843 44.142 45.100 -0.192 0.000 0.871 171 G HN 0.088 nan 8.290 nan 0.000 0.491 172 F N -1.108 118.628 119.950 -0.358 0.000 2.650 172 F HA 0.930 5.458 4.527 0.001 0.000 0.320 172 F C -1.416 174.174 175.800 -0.349 0.000 1.091 172 F CA -1.070 56.708 58.000 -0.370 0.000 0.962 172 F CB 2.247 41.085 39.000 -0.271 0.000 1.363 172 F HN 0.573 nan 8.300 nan 0.000 0.482 173 L N 2.451 123.023 121.223 -1.085 0.000 2.982 173 L HA 0.180 4.521 4.340 0.001 0.000 0.262 173 L C -1.951 174.499 176.870 -0.700 0.000 0.932 173 L CA 0.004 54.474 54.840 -0.616 0.000 1.058 173 L CB 1.096 42.932 42.059 -0.371 0.000 1.665 173 L HN 0.644 nan 8.230 nan 0.000 0.499 174 W N 3.408 124.608 121.300 -0.167 0.000 2.238 174 W HA 0.546 5.208 4.660 0.002 0.000 0.321 174 W C 0.710 177.168 176.519 -0.100 0.000 1.293 174 W CA 0.137 57.425 57.345 -0.095 0.000 1.204 174 W CB 1.363 30.846 29.460 0.038 0.000 1.167 174 W HN 0.503 nan 8.180 nan 0.000 0.553 175 T N 0.242 114.876 114.554 0.134 0.000 2.864 175 T HA 0.723 5.074 4.350 0.001 0.000 0.289 175 T C -0.623 174.115 174.700 0.064 0.000 1.082 175 T CA -1.469 60.671 62.100 0.066 0.000 1.009 175 T CB 1.855 70.731 68.868 0.014 0.000 1.234 175 T HN 0.529 nan 8.240 nan 0.000 0.526 176 R N 0.620 121.145 120.500 0.042 0.000 2.589 176 R HA 0.517 4.858 4.340 0.001 0.000 0.293 176 R C -0.228 176.094 176.300 0.037 0.000 0.963 176 R CA -0.915 55.204 56.100 0.031 0.000 0.905 176 R CB 1.360 31.671 30.300 0.019 0.000 1.144 176 R HN 0.850 nan 8.270 nan 0.000 0.459 177 Q N 2.349 122.171 119.800 0.037 0.000 2.286 177 Q HA -0.013 4.328 4.340 0.001 0.000 0.290 177 Q C -0.618 175.427 176.000 0.074 0.000 1.049 177 Q CA 0.144 55.979 55.803 0.054 0.000 0.923 177 Q CB 0.851 29.624 28.738 0.058 0.000 1.183 177 Q HN 0.676 nan 8.270 nan 0.000 0.383 178 S N 3.578 119.332 115.700 0.091 0.000 2.505 178 S HA 0.289 4.759 4.470 0.001 0.000 0.276 178 S C -0.831 173.849 174.600 0.133 0.000 1.274 178 S CA -0.705 57.557 58.200 0.102 0.000 1.053 178 S CB 0.947 64.218 63.200 0.117 0.000 0.919 178 S HN 0.533 nan 8.310 nan 0.000 0.490 179 V N 7.001 126.984 119.914 0.115 0.000 2.487 179 V HA 0.711 4.832 4.120 0.001 0.000 0.298 179 V C -0.673 175.485 176.094 0.107 0.000 1.028 179 V CA -0.593 61.789 62.300 0.137 0.000 0.860 179 V CB 1.498 33.393 31.823 0.120 0.000 0.991 179 V HN 1.048 nan 8.190 nan 0.000 0.427 180 R N 4.197 124.779 120.500 0.136 0.000 2.808 180 R HA 0.825 5.166 4.340 0.001 0.000 0.272 180 R C -0.787 175.560 176.300 0.078 0.000 0.995 180 R CA -0.584 55.550 56.100 0.056 0.000 0.917 180 R CB 2.192 32.467 30.300 -0.042 0.000 1.217 180 R HN 0.779 nan 8.270 nan 0.000 0.471 181 A N 1.184 123.995 122.820 -0.014 0.000 2.286 181 A HA 0.614 4.935 4.320 0.001 0.000 0.286 181 A C -1.269 176.271 177.584 -0.073 0.000 1.097 181 A CA -0.023 52.032 52.037 0.030 0.000 0.821 181 A CB 0.403 19.403 19.000 0.000 0.000 1.076 181 A HN 0.583 nan 8.150 nan 0.000 0.490 182 Y N -0.868 119.421 120.300 -0.019 0.000 2.605 182 Y HA 0.505 5.056 4.550 0.001 0.000 0.343 182 Y C 0.126 176.030 175.900 0.007 0.000 1.036 182 Y CA -0.524 57.568 58.100 -0.014 0.000 1.065 182 Y CB 1.984 40.425 38.460 -0.032 0.000 1.288 182 Y HN 0.744 nan 8.280 nan 0.000 0.481 183 E N 0.439 120.750 120.200 0.185 0.000 2.145 183 E HA 0.407 4.758 4.350 0.001 0.000 0.270 183 E C -0.334 176.385 176.600 0.198 0.000 0.906 183 E CA -0.694 55.787 56.400 0.134 0.000 0.761 183 E CB 1.085 30.830 29.700 0.075 0.000 1.116 183 E HN 0.909 nan 8.360 nan 0.000 0.408 184 G N 4.060 112.959 108.800 0.166 0.000 3.008 184 G HA2 0.158 4.119 3.960 0.001 0.000 0.272 184 G HA3 0.158 4.119 3.960 0.001 0.000 0.272 184 G C 0.154 175.179 174.900 0.208 0.000 0.764 184 G CA -0.372 44.855 45.100 0.213 0.000 2.029 184 G HN 0.357 nan 8.290 nan 0.000 0.587 185 V N 1.511 121.584 119.914 0.264 0.000 2.485 185 V HA 0.093 4.214 4.120 0.001 0.000 0.287 185 V C 0.240 176.513 176.094 0.298 0.000 1.022 185 V CA 0.068 62.497 62.300 0.216 0.000 1.067 185 V CB 1.075 32.997 31.823 0.165 0.000 0.967 185 V HN 0.251 nan 8.190 nan 0.000 0.479 186 V N 7.391 127.430 119.914 0.209 0.000 2.447 186 V HA 0.481 4.602 4.120 0.001 0.000 0.292 186 V C -0.322 175.913 176.094 0.234 0.000 1.021 186 V CA -0.282 62.159 62.300 0.235 0.000 0.850 186 V CB 1.615 33.486 31.823 0.080 0.000 1.005 186 V HN 0.692 nan 8.190 nan 0.000 0.426 187 I N 7.876 128.634 120.570 0.313 0.000 2.389 187 I HA 0.438 4.609 4.170 0.001 0.000 0.288 187 I C -2.123 174.158 176.117 0.274 0.000 0.999 187 I CA -1.999 59.460 61.300 0.265 0.000 1.129 187 I CB 2.699 40.834 38.000 0.226 0.000 1.288 187 I HN 0.404 nan 8.210 nan 0.000 0.444 188 P HA 0.314 nan 4.420 nan 0.000 0.272 188 P C -0.219 176.911 177.300 -0.283 0.000 1.240 188 P CA 0.112 63.125 63.100 -0.146 0.000 0.791 188 P CB 1.408 33.007 31.700 -0.169 0.000 0.978 189 G N -0.071 108.275 108.800 -0.757 0.000 2.548 189 G HA2 0.571 4.532 3.960 0.001 0.000 0.301 189 G HA3 0.571 4.532 3.960 0.001 0.000 0.301 189 G C -1.941 172.312 174.900 -1.078 0.000 1.349 189 G CA -0.776 43.848 45.100 -0.793 0.000 0.792 189 G HN 0.670 nan 8.290 nan 0.000 0.481 190 E N 0.062 119.934 120.200 -0.545 0.000 2.335 190 E HA 0.448 4.798 4.350 0.001 0.000 0.280 190 E C -1.490 175.266 176.600 0.259 0.000 0.918 190 E CA -0.965 55.351 56.400 -0.139 0.000 0.765 190 E CB 2.170 31.809 29.700 -0.103 0.000 1.218 190 E HN 0.537 nan 8.360 nan 0.000 0.425 191 D N 2.598 123.229 120.400 0.384 0.000 2.361 191 D HA 0.044 4.685 4.640 0.001 0.000 0.239 191 D C -1.108 175.259 176.300 0.111 0.000 1.200 191 D CA -1.693 52.434 54.000 0.211 0.000 0.915 191 D CB 0.177 41.011 40.800 0.056 0.000 1.170 191 D HN 0.238 nan 8.370 nan 0.000 0.444 192 P HA -0.212 nan 4.420 nan 0.000 0.217 192 P C 1.257 178.579 177.300 0.035 0.000 1.151 192 P CA 1.306 64.437 63.100 0.053 0.000 0.849 192 P CB 0.017 31.742 31.700 0.041 0.000 0.787 193 M N -1.015 118.602 119.600 0.028 0.000 2.752 193 M HA 0.093 4.574 4.480 0.001 0.000 0.214 193 M C 1.290 177.600 176.300 0.017 0.000 1.123 193 M CA 0.903 56.214 55.300 0.017 0.000 1.017 193 M CB -1.000 31.605 32.600 0.008 0.000 1.785 193 M HN 0.109 nan 8.290 nan 0.000 0.499 194 G N 0.992 109.807 108.800 0.025 0.000 2.257 194 G HA2 -0.310 3.651 3.960 0.001 0.000 0.267 194 G HA3 -0.310 3.651 3.960 0.001 0.000 0.267 194 G C 0.296 175.200 174.900 0.006 0.000 0.984 194 G CA 0.219 45.327 45.100 0.013 0.000 0.626 194 G HN 0.468 nan 8.290 nan 0.000 0.540 195 R N 1.734 122.248 120.500 0.023 0.000 2.590 195 R HA 0.366 4.707 4.340 0.001 0.000 0.274 195 R C -1.995 174.326 176.300 0.034 0.000 1.061 195 R CA -0.809 55.303 56.100 0.021 0.000 1.081 195 R CB 0.633 30.950 30.300 0.028 0.000 0.984 195 R HN 0.256 nan 8.270 nan 0.000 0.448 196 P HA 0.227 nan 4.420 nan 0.000 0.281 196 P C -1.146 176.087 177.300 -0.112 0.000 1.249 196 P CA -0.141 62.850 63.100 -0.182 0.000 0.810 196 P CB 0.843 32.413 31.700 -0.218 0.000 1.008 197 F N -0.864 118.863 119.950 -0.371 0.000 2.926 197 F HA 0.594 5.121 4.527 0.001 0.000 0.321 197 F C -2.212 173.283 175.800 -0.509 0.000 1.168 197 F CA -1.372 56.405 58.000 -0.371 0.000 0.890 197 F CB 0.594 39.421 39.000 -0.288 0.000 1.357 197 F HN 0.100 nan 8.300 nan 0.000 0.468 198 Y N 0.500 120.901 120.300 0.168 0.000 2.376 198 Y HA 0.439 4.990 4.550 0.002 0.000 0.340 198 Y C -1.135 174.938 175.900 0.288 0.000 0.965 198 Y CA -0.938 57.218 58.100 0.094 0.000 1.078 198 Y CB 1.639 40.150 38.460 0.084 0.000 1.193 198 Y HN 0.657 nan 8.280 nan 0.000 0.452 199 W N 4.912 126.464 121.300 0.420 0.000 2.311 199 W HA 0.357 5.018 4.660 0.000 0.000 0.310 199 W C -0.623 176.120 176.519 0.374 0.000 1.274 199 W CA -0.503 57.081 57.345 0.398 0.000 1.215 199 W CB 0.637 30.267 29.460 0.282 0.000 1.227 199 W HN 0.444 nan 8.180 nan 0.000 0.523 200 F N 4.217 124.427 119.950 0.433 0.000 2.402 200 F HA 0.702 5.230 4.527 0.002 0.000 0.355 200 F C -0.367 175.573 175.800 0.233 0.000 1.123 200 F CA -0.965 57.186 58.000 0.252 0.000 1.021 200 F CB 0.825 39.920 39.000 0.158 0.000 1.160 200 F HN 0.318 nan 8.300 nan 0.000 0.451 201 A N 8.382 131.296 122.820 0.156 0.000 2.702 201 A HA 0.485 4.805 4.320 0.001 0.000 0.305 201 A C -2.975 174.555 177.584 -0.091 0.000 1.213 201 A CA -1.517 50.450 52.037 -0.117 0.000 0.745 201 A CB 0.380 19.380 19.000 0.001 0.000 1.161 201 A HN 0.497 nan 8.150 nan 0.000 0.445 202 P HA 0.429 nan 4.420 nan 0.000 0.275 202 P C -0.783 176.614 177.300 0.162 0.000 1.227 202 P CA -0.062 63.059 63.100 0.035 0.000 0.781 202 P CB 0.931 32.561 31.700 -0.118 0.000 0.906 203 R N 2.560 123.212 120.500 0.254 0.000 2.564 203 R HA 0.571 4.912 4.340 0.001 0.000 0.284 203 R C -2.912 173.307 176.300 -0.134 0.000 1.031 203 R CA -2.323 53.842 56.100 0.109 0.000 0.904 203 R CB 1.459 31.774 30.300 0.024 0.000 1.199 203 R HN 0.211 nan 8.270 nan 0.000 0.443 204 P HA -0.042 nan 4.420 nan 0.000 0.267 204 P C 0.222 177.305 177.300 -0.361 0.000 1.200 204 P CA -0.411 62.175 63.100 -0.856 0.000 0.772 204 P CB 0.746 32.041 31.700 -0.675 0.000 0.855 205 L N 1.116 122.162 121.223 -0.297 0.000 2.217 205 L HA 0.018 4.359 4.340 0.001 0.000 0.211 205 L C 1.405 178.212 176.870 -0.106 0.000 1.107 205 L CA 1.788 56.541 54.840 -0.144 0.000 0.783 205 L CB -1.003 40.996 42.059 -0.100 0.000 0.919 205 L HN 0.587 nan 8.230 nan 0.000 0.442 206 K N -2.556 117.773 120.400 -0.119 0.000 2.555 206 K HA 0.366 4.687 4.320 0.001 0.000 0.279 206 K C -0.755 175.811 176.600 -0.057 0.000 0.986 206 K CA -0.919 55.327 56.287 -0.069 0.000 0.880 206 K CB 1.501 33.972 32.500 -0.048 0.000 1.474 206 K HN -0.375 nan 8.250 nan 0.000 0.433 207 E N 0.786 120.976 120.200 -0.015 0.000 2.392 207 E HA 0.224 4.575 4.350 0.001 0.000 0.259 207 E C 0.097 176.728 176.600 0.053 0.000 1.108 207 E CA 0.088 56.502 56.400 0.023 0.000 0.916 207 E CB 1.183 30.916 29.700 0.055 0.000 0.989 207 E HN 0.710 nan 8.360 nan 0.000 0.432 208 A N 2.649 125.529 122.820 0.100 0.000 2.567 208 A HA -0.065 4.255 4.320 0.001 0.000 0.236 208 A C 0.200 177.858 177.584 0.122 0.000 1.088 208 A CA 0.572 52.691 52.037 0.138 0.000 0.776 208 A CB 0.133 19.264 19.000 0.219 0.000 1.033 208 A HN 0.558 nan 8.150 nan 0.000 0.513 209 E N 0.225 120.444 120.200 0.031 0.000 2.227 209 E HA 0.278 4.629 4.350 0.001 0.000 0.268 209 E C -0.804 175.553 176.600 -0.406 0.000 0.907 209 E CA -0.746 55.558 56.400 -0.159 0.000 0.786 209 E CB 1.279 30.911 29.700 -0.114 0.000 1.191 209 E HN 0.713 nan 8.360 nan 0.000 0.411 210 E N 0.521 120.206 120.200 -0.859 0.000 2.652 210 E HA -0.006 4.344 4.350 0.001 0.000 0.255 210 E C 0.672 176.944 176.600 -0.547 0.000 0.952 210 E CA 1.061 56.693 56.400 -1.279 0.000 0.947 210 E CB 0.344 29.407 29.700 -1.062 0.000 0.912 210 E HN 0.892 nan 8.360 nan 0.000 0.489 211 G N 2.885 111.486 108.800 -0.331 0.000 2.213 211 G HA2 -0.267 3.694 3.960 0.001 0.000 0.226 211 G HA3 -0.267 3.694 3.960 0.001 0.000 0.226 211 G C 0.442 175.351 174.900 0.015 0.000 0.992 211 G CA 0.199 45.244 45.100 -0.093 0.000 0.632 211 G HN 0.658 nan 8.290 nan 0.000 0.511 212 T N -0.484 114.105 114.554 0.060 0.000 2.922 212 T HA 0.520 4.871 4.350 0.001 0.000 0.285 212 T C 1.270 176.060 174.700 0.150 0.000 1.005 212 T CA 0.526 62.684 62.100 0.096 0.000 1.061 212 T CB 1.715 70.646 68.868 0.105 0.000 1.007 212 T HN 0.209 nan 8.240 nan 0.000 0.502 213 D N 1.090 121.542 120.400 0.086 0.000 2.178 213 D HA -0.185 4.456 4.640 0.001 0.000 0.201 213 D C 1.878 178.221 176.300 0.072 0.000 0.980 213 D CA 0.913 54.943 54.000 0.050 0.000 0.842 213 D CB -0.285 40.517 40.800 0.003 0.000 0.948 213 D HN 0.648 nan 8.370 nan 0.000 0.472 214 R N -1.019 119.544 120.500 0.105 0.000 2.092 214 R HA -0.081 4.260 4.340 0.001 0.000 0.231 214 R C 2.062 178.442 176.300 0.133 0.000 1.119 214 R CA 1.169 57.329 56.100 0.100 0.000 0.970 214 R CB -0.460 29.910 30.300 0.116 0.000 0.864 214 R HN 0.372 nan 8.270 nan 0.000 0.440 215 W N 0.521 121.825 121.300 0.006 0.000 2.443 215 W HA 0.022 4.683 4.660 0.002 0.000 0.296 215 W C 1.933 178.470 176.519 0.030 0.000 1.202 215 W CA 1.451 58.804 57.345 0.013 0.000 1.312 215 W CB -0.198 29.273 29.460 0.019 0.000 1.120 215 W HN 0.147 nan 8.180 nan 0.000 0.536 216 A N 0.406 123.398 122.820 0.286 0.000 1.902 216 A HA -0.210 4.111 4.320 0.001 0.000 0.217 216 A C 2.039 179.579 177.584 -0.072 0.000 1.181 216 A CA 2.784 54.910 52.037 0.148 0.000 0.623 216 A CB -1.562 17.545 19.000 0.178 0.000 0.818 216 A HN 0.567 nan 8.150 nan 0.000 0.443 217 V N -2.874 116.988 119.914 -0.088 0.000 2.667 217 V HA 0.080 4.201 4.120 0.001 0.000 0.252 217 V C 2.323 178.285 176.094 -0.219 0.000 1.065 217 V CA 1.668 63.883 62.300 -0.143 0.000 1.083 217 V CB -1.173 30.594 31.823 -0.093 0.000 0.692 217 V HN 0.493 nan 8.190 nan 0.000 0.468 218 A N -0.484 122.182 122.820 -0.257 0.000 2.167 218 A HA 0.051 4.372 4.320 0.001 0.000 0.214 218 A C 1.925 179.239 177.584 -0.450 0.000 1.151 218 A CA 0.905 52.760 52.037 -0.304 0.000 0.735 218 A CB -0.267 18.573 19.000 -0.267 0.000 0.802 218 A HN 0.585 nan 8.150 nan 0.000 0.467 219 Q N -1.162 118.275 119.800 -0.604 0.000 2.198 219 Q HA 0.242 4.583 4.340 0.001 0.000 0.209 219 Q C 0.915 176.352 176.000 -0.939 0.000 0.848 219 Q CA 0.470 55.815 55.803 -0.763 0.000 0.974 219 Q CB 0.044 28.248 28.738 -0.889 0.000 1.115 219 Q HN 0.857 nan 8.270 nan 0.000 0.494 220 G N 1.153 109.573 108.800 -0.633 0.000 2.176 220 G HA2 -0.270 3.691 3.960 0.001 0.000 0.252 220 G HA3 -0.270 3.691 3.960 0.001 0.000 0.252 220 G C -0.412 174.111 174.900 -0.628 0.000 1.024 220 G CA -0.048 44.715 45.100 -0.562 0.000 0.755 220 G HN 0.218 nan 8.290 nan 0.000 0.507 221 F N -0.542 119.231 119.950 -0.294 0.000 2.421 221 F HA 0.594 5.123 4.527 0.002 0.000 0.337 221 F C 0.861 176.428 175.800 -0.389 0.000 1.105 221 F CA -1.432 56.360 58.000 -0.346 0.000 1.049 221 F CB 1.768 40.600 39.000 -0.280 0.000 1.139 221 F HN -0.035 nan 8.300 nan 0.000 0.479 222 V N 2.507 122.235 119.914 -0.310 0.000 2.585 222 V HA 0.135 4.255 4.120 0.001 0.000 0.296 222 V C 0.225 176.032 176.094 -0.480 0.000 1.035 222 V CA 0.200 62.288 62.300 -0.353 0.000 1.084 222 V CB 1.135 32.759 31.823 -0.333 0.000 0.953 222 V HN 0.790 nan 8.190 nan 0.000 0.483 223 S N 4.492 119.971 115.700 -0.370 0.000 2.454 223 S HA 0.831 5.301 4.470 0.001 0.000 0.306 223 S C -0.429 173.928 174.600 -0.405 0.000 1.100 223 S CA -0.083 57.879 58.200 -0.396 0.000 1.087 223 S CB 1.334 64.419 63.200 -0.190 0.000 1.019 223 S HN 1.150 nan 8.310 nan 0.000 0.480 224 A N 3.593 126.126 122.820 -0.479 0.000 2.374 224 A HA 0.756 5.077 4.320 0.001 0.000 0.305 224 A C -0.604 176.954 177.584 -0.044 0.000 1.053 224 A CA -0.650 51.215 52.037 -0.287 0.000 0.726 224 A CB 1.745 20.500 19.000 -0.408 0.000 1.229 224 A HN 0.691 nan 8.150 nan 0.000 0.431 225 T N 5.027 119.594 114.554 0.021 0.000 2.890 225 T HA 0.584 4.934 4.350 0.001 0.000 0.295 225 T C -2.953 171.790 174.700 0.072 0.000 0.993 225 T CA -0.955 61.186 62.100 0.069 0.000 0.979 225 T CB 1.750 70.622 68.868 0.006 0.000 0.967 225 T HN 0.539 nan 8.240 nan 0.000 0.441 226 P HA 0.307 nan 4.420 nan 0.000 0.271 226 P C -0.893 176.390 177.300 -0.029 0.000 1.216 226 P CA -0.397 62.729 63.100 0.043 0.000 0.771 226 P CB 0.956 32.662 31.700 0.010 0.000 0.864 227 L N 3.655 124.829 121.223 -0.083 0.000 2.329 227 L HA 0.522 4.863 4.340 0.001 0.000 0.279 227 L C 1.243 177.993 176.870 -0.200 0.000 1.014 227 L CA -1.070 53.683 54.840 -0.144 0.000 0.814 227 L CB 1.790 43.742 42.059 -0.179 0.000 1.257 227 L HN 0.398 nan 8.230 nan 0.000 0.424 228 R N 2.457 122.852 120.500 -0.176 0.000 2.549 228 R HA 0.492 4.832 4.340 0.001 0.000 0.267 228 R C 0.084 176.255 176.300 -0.215 0.000 1.045 228 R CA -0.799 55.197 56.100 -0.173 0.000 1.115 228 R CB 1.218 31.452 30.300 -0.110 0.000 1.121 228 R HN 0.581 nan 8.270 nan 0.000 0.543 229 L N -0.506 120.606 121.223 -0.186 0.000 2.408 229 L HA 0.138 4.479 4.340 0.001 0.000 0.215 229 L C 0.199 176.988 176.870 -0.136 0.000 1.081 229 L CA 0.311 55.044 54.840 -0.178 0.000 0.840 229 L CB 0.094 42.075 42.059 -0.129 0.000 1.002 229 L HN 0.759 nan 8.230 nan 0.000 0.468 230 D N 0.059 120.403 120.400 -0.094 0.000 2.316 230 D HA 0.157 4.798 4.640 0.001 0.000 0.245 230 D C 0.818 177.083 176.300 -0.058 0.000 1.171 230 D CA -0.052 53.911 54.000 -0.061 0.000 0.856 230 D CB 0.943 41.724 40.800 -0.031 0.000 1.090 230 D HN 0.018 nan 8.370 nan 0.000 0.476 231 L N 2.778 123.972 121.223 -0.048 0.000 2.599 231 L HA 0.100 4.440 4.340 0.001 0.000 0.230 231 L C 0.781 177.680 176.870 0.047 0.000 1.141 231 L CA 0.145 54.985 54.840 0.000 0.000 0.877 231 L CB -0.429 41.649 42.059 0.032 0.000 1.009 231 L HN 0.404 nan 8.230 nan 0.000 0.447 232 T N 0.262 114.831 114.554 0.024 0.000 2.928 232 T HA -0.046 4.304 4.350 0.001 0.000 0.305 232 T C 0.172 174.890 174.700 0.031 0.000 1.035 232 T CA 0.055 62.173 62.100 0.029 0.000 1.145 232 T CB 0.734 69.612 68.868 0.016 0.000 0.963 232 T HN 0.020 nan 8.240 nan 0.000 0.545 233 D N 2.390 122.811 120.400 0.035 0.000 2.485 233 D HA 0.195 4.836 4.640 0.001 0.000 0.221 233 D C 0.813 177.125 176.300 0.021 0.000 1.112 233 D CA -0.677 53.342 54.000 0.031 0.000 0.911 233 D CB 0.797 41.619 40.800 0.037 0.000 1.019 233 D HN 0.433 nan 8.370 nan 0.000 0.516 234 E N 0.540 120.749 120.200 0.016 0.000 2.160 234 E HA -0.137 4.214 4.350 0.001 0.000 0.195 234 E C 1.521 178.127 176.600 0.010 0.000 0.991 234 E CA 1.162 57.569 56.400 0.011 0.000 0.810 234 E CB -0.526 29.179 29.700 0.008 0.000 0.742 234 E HN 0.497 nan 8.360 nan 0.000 0.466 235 T N -1.256 113.305 114.554 0.011 0.000 3.609 235 T HA 0.182 4.533 4.350 0.001 0.000 0.245 235 T C 0.845 175.551 174.700 0.010 0.000 0.980 235 T CA -0.270 61.835 62.100 0.009 0.000 0.940 235 T CB -0.051 68.822 68.868 0.009 0.000 1.105 235 T HN -0.038 nan 8.240 nan 0.000 0.627 236 R N -0.223 120.284 120.500 0.011 0.000 2.478 236 R HA 0.386 4.727 4.340 0.001 0.000 0.377 236 R C -0.410 175.896 176.300 0.010 0.000 0.853 236 R CA -0.149 55.957 56.100 0.011 0.000 1.113 236 R CB 0.418 30.726 30.300 0.014 0.000 1.725 236 R HN 0.405 nan 8.270 nan 0.000 0.524 237 L N 0.000 121.228 121.223 0.009 0.000 2.949 237 L HA 0.000 4.341 4.340 0.001 0.000 0.249 237 L CA 0.000 54.845 54.840 0.008 0.000 0.813 237 L CB 0.000 42.064 42.059 0.009 0.000 0.961 237 L HN 0.000 nan 8.230 nan 0.000 0.502