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 2qfl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHPMLNIAVR AARKAGNLIA KNYETPDAVE ASQKGSNDFV TNVDKAAEAV DATA SEQUENCE IIDTIRKSYP QHTIITEESG ELEGTDQDVQ WVIDPLDGTT NFIKRLPHFA DATA SEQUENCE VSIAVRIKGR TEVAVVYDPM RNELFTATRG QGAQLNGYRL RGSTARDLDG DATA SEQUENCE TILATGFPFK AKQYATTYIN IVGKLFNECA DFRATGSAAL DLAYVAAGRV DATA SEQUENCE DGFFEIGLRP WDFAAGELLV REAGGIVSDF TGGHNYMLTG NIVAGNPRVV DATA SEQUENCE KAMLANMRDE LS 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 0.000 176.449 176.300 0.248 0.000 1.140 1 M CA 0.000 55.370 55.300 0.116 0.000 0.988 1 M CB 0.000 32.668 32.600 0.114 0.000 1.302 2 H N 1.457 120.549 119.070 0.036 0.000 2.470 2 H HA 0.193 4.739 4.556 -0.015 0.000 0.289 2 H C -1.318 174.063 175.328 0.088 0.000 1.033 2 H CA 1.598 57.675 56.048 0.049 0.000 1.331 2 H CB -1.485 28.299 29.762 0.037 0.000 1.414 2 H HN 0.438 nan 8.280 nan 0.000 0.545 3 P HA -0.125 nan 4.420 nan 0.000 0.216 3 P C 1.568 179.076 177.300 0.346 0.000 1.153 3 P CA 1.242 64.496 63.100 0.257 0.000 0.844 3 P CB 0.128 31.987 31.700 0.265 0.000 0.787 4 M N -1.241 118.540 119.600 0.302 0.000 2.117 4 M HA -0.130 4.343 4.480 -0.013 0.000 0.262 4 M C 2.239 178.676 176.300 0.228 0.000 1.065 4 M CA 1.434 56.885 55.300 0.252 0.000 1.114 4 M CB -0.957 31.586 32.600 -0.094 0.000 1.361 4 M HN -0.072 nan 8.290 nan 0.000 0.408 5 L N 1.383 122.672 121.223 0.112 0.000 2.046 5 L HA -0.220 4.113 4.340 -0.013 0.000 0.208 5 L C 1.990 178.919 176.870 0.098 0.000 1.077 5 L CA 2.158 57.027 54.840 0.049 0.000 0.747 5 L CB -0.932 41.083 42.059 -0.073 0.000 0.896 5 L HN 0.373 nan 8.230 nan 0.000 0.432 6 N N -0.647 118.130 118.700 0.129 0.000 2.244 6 N HA -0.186 4.546 4.740 -0.013 0.000 0.183 6 N C 1.619 177.211 175.510 0.137 0.000 1.016 6 N CA 1.712 54.826 53.050 0.107 0.000 0.866 6 N CB -0.157 38.393 38.487 0.104 0.000 0.980 6 N HN 0.354 nan 8.380 nan 0.000 0.430 7 I N 0.671 121.387 120.570 0.244 0.000 2.406 7 I HA 0.030 4.193 4.170 -0.013 0.000 0.249 7 I C 2.347 178.616 176.117 0.254 0.000 1.122 7 I CA 0.848 62.297 61.300 0.248 0.000 1.431 7 I CB -1.818 36.412 38.000 0.383 0.000 1.087 7 I HN 0.232 nan 8.210 nan 0.000 0.424 8 A N 1.019 124.077 122.820 0.397 0.000 1.908 8 A HA -0.147 4.165 4.320 -0.013 0.000 0.218 8 A C 2.561 180.241 177.584 0.160 0.000 1.181 8 A CA 1.953 54.218 52.037 0.380 0.000 0.627 8 A CB -0.957 18.220 19.000 0.295 0.000 0.818 8 A HN 0.234 nan 8.150 nan 0.000 0.445 9 V N -0.055 119.912 119.914 0.088 0.000 2.307 9 V HA -0.248 3.865 4.120 -0.013 0.000 0.245 9 V C 2.628 178.689 176.094 -0.055 0.000 1.045 9 V CA 2.239 64.532 62.300 -0.012 0.000 1.024 9 V CB -0.839 30.965 31.823 -0.033 0.000 0.651 9 V HN 0.676 nan 8.190 nan 0.000 0.449 10 R N 0.352 120.844 120.500 -0.013 0.000 2.094 10 R HA -0.223 4.109 4.340 -0.013 0.000 0.239 10 R C 2.310 178.590 176.300 -0.034 0.000 1.137 10 R CA 1.989 58.071 56.100 -0.031 0.000 0.943 10 R CB -0.538 29.759 30.300 -0.006 0.000 0.850 10 R HN 0.479 nan 8.270 nan 0.000 0.433 11 A N 0.527 123.346 122.820 -0.002 0.000 1.877 11 A HA -0.117 4.195 4.320 -0.013 0.000 0.216 11 A C 2.369 179.955 177.584 0.003 0.000 1.186 11 A CA 1.812 53.845 52.037 -0.006 0.000 0.620 11 A CB -0.844 18.158 19.000 0.003 0.000 0.822 11 A HN 0.580 nan 8.150 nan 0.000 0.443 12 A N -0.278 122.550 122.820 0.012 0.000 1.898 12 A HA -0.138 4.175 4.320 -0.013 0.000 0.216 12 A C 2.253 179.819 177.584 -0.031 0.000 1.181 12 A CA 1.397 53.459 52.037 0.042 0.000 0.620 12 A CB -0.452 18.597 19.000 0.081 0.000 0.819 12 A HN 0.550 nan 8.150 nan 0.000 0.442 13 R N 0.003 120.337 120.500 -0.276 0.000 2.081 13 R HA -0.105 4.228 4.340 -0.013 0.000 0.235 13 R C 2.112 178.388 176.300 -0.041 0.000 1.131 13 R CA 1.571 57.469 56.100 -0.336 0.000 0.960 13 R CB -0.348 29.715 30.300 -0.395 0.000 0.856 13 R HN 0.523 nan 8.270 nan 0.000 0.436 14 K N 0.552 120.933 120.400 -0.031 0.000 2.097 14 K HA -0.047 4.266 4.320 -0.013 0.000 0.205 14 K C 2.200 178.820 176.600 0.033 0.000 1.050 14 K CA 1.284 57.574 56.287 0.005 0.000 0.938 14 K CB -0.131 32.361 32.500 -0.013 0.000 0.718 14 K HN 0.126 nan 8.250 nan 0.000 0.442 15 A N 1.501 124.344 122.820 0.039 0.000 1.898 15 A HA -0.064 4.249 4.320 -0.013 0.000 0.216 15 A C 2.461 180.108 177.584 0.105 0.000 1.181 15 A CA 1.798 53.861 52.037 0.043 0.000 0.620 15 A CB -1.125 17.896 19.000 0.035 0.000 0.819 15 A HN 0.409 nan 8.150 nan 0.000 0.442 16 G N 0.057 108.985 108.800 0.214 0.000 2.418 16 G HA2 -0.274 3.679 3.960 -0.013 0.000 0.217 16 G HA3 -0.274 3.679 3.960 -0.013 0.000 0.217 16 G C 1.389 176.451 174.900 0.269 0.000 1.158 16 G CA 1.072 46.380 45.100 0.347 0.000 0.771 16 G HN 0.729 nan 8.290 nan 0.000 0.545 17 N N 0.081 118.913 118.700 0.220 0.000 2.166 17 N HA -0.047 4.685 4.740 -0.013 0.000 0.186 17 N C 2.137 177.725 175.510 0.130 0.000 1.019 17 N CA 0.720 53.866 53.050 0.160 0.000 0.856 17 N CB -0.117 38.436 38.487 0.110 0.000 0.993 17 N HN 0.317 nan 8.380 nan 0.000 0.426 18 L N 0.952 122.234 121.223 0.098 0.000 2.072 18 L HA -0.051 4.281 4.340 -0.013 0.000 0.205 18 L C 1.902 178.825 176.870 0.088 0.000 1.079 18 L CA 1.080 55.963 54.840 0.070 0.000 0.752 18 L CB -0.079 41.991 42.059 0.020 0.000 0.906 18 L HN 0.122 nan 8.230 nan 0.000 0.436 19 I N 0.218 120.839 120.570 0.086 0.000 2.252 19 I HA -0.244 3.919 4.170 -0.013 0.000 0.245 19 I C 2.800 179.117 176.117 0.334 0.000 1.102 19 I CA 1.089 62.454 61.300 0.109 0.000 1.385 19 I CB -0.609 37.401 38.000 0.016 0.000 1.064 19 I HN 0.317 nan 8.210 nan 0.000 0.414 20 A N 0.673 123.670 122.820 0.295 0.000 1.908 20 A HA -0.281 4.031 4.320 -0.013 0.000 0.218 20 A C 2.407 180.163 177.584 0.288 0.000 1.181 20 A CA 2.015 54.223 52.037 0.285 0.000 0.627 20 A CB -0.562 18.544 19.000 0.176 0.000 0.818 20 A HN 0.373 nan 8.150 nan 0.000 0.445 21 K N -0.533 120.005 120.400 0.230 0.000 2.057 21 K HA -0.108 4.204 4.320 -0.013 0.000 0.206 21 K C 1.535 178.289 176.600 0.257 0.000 1.050 21 K CA 1.379 57.788 56.287 0.203 0.000 0.935 21 K CB -0.179 32.408 32.500 0.146 0.000 0.715 21 K HN 0.484 nan 8.250 nan 0.000 0.439 22 N N -0.178 118.712 118.700 0.316 0.000 2.446 22 N HA -0.129 4.604 4.740 -0.013 0.000 0.179 22 N C 1.484 177.314 175.510 0.534 0.000 1.054 22 N CA 0.491 53.805 53.050 0.440 0.000 0.905 22 N CB 0.020 38.747 38.487 0.400 0.000 0.973 22 N HN 0.300 nan 8.380 nan 0.000 0.448 23 Y N 2.055 122.554 120.300 0.332 0.000 2.274 23 Y HA -0.155 4.388 4.550 -0.013 0.000 0.290 23 Y C 1.771 177.701 175.900 0.050 0.000 1.145 23 Y CA 1.483 59.617 58.100 0.057 0.000 1.203 23 Y CB 0.132 38.689 38.460 0.161 0.000 0.984 23 Y HN -0.060 nan 8.280 nan 0.000 0.533 24 E N -0.041 120.348 120.200 0.315 0.000 2.482 24 E HA 0.019 4.362 4.350 -0.013 0.000 0.196 24 E C 0.302 176.933 176.600 0.051 0.000 1.047 24 E CA 0.607 57.117 56.400 0.184 0.000 0.869 24 E CB 0.142 29.968 29.700 0.210 0.000 0.836 24 E HN 0.270 nan 8.360 nan 0.000 0.520 25 T N 0.520 115.109 114.554 0.057 0.000 2.927 25 T HA 0.211 4.553 4.350 -0.013 0.000 0.281 25 T C -1.883 172.700 174.700 -0.195 0.000 0.998 25 T CA -1.457 60.624 62.100 -0.032 0.000 1.019 25 T CB 1.426 70.327 68.868 0.056 0.000 1.061 25 T HN -0.050 nan 8.240 nan 0.000 0.518 26 P HA 0.121 nan 4.420 nan 0.000 0.242 26 P C 0.069 176.835 177.300 -0.890 0.000 1.176 26 P CA 0.016 62.830 63.100 -0.478 0.000 0.859 26 P CB 0.026 31.553 31.700 -0.288 0.000 1.010 27 D N 1.530 121.501 120.400 -0.715 0.000 5.698 27 D HA -0.165 4.467 4.640 -0.013 0.000 0.147 27 D C 0.864 176.849 176.300 -0.526 0.000 1.063 27 D CA 1.811 55.488 54.000 -0.537 0.000 0.693 27 D CB 0.055 40.683 40.800 -0.287 0.000 1.316 27 D HN 0.337 nan 8.370 nan 0.000 0.740 28 A N 2.282 124.967 122.820 -0.226 0.000 2.979 28 A HA -0.256 4.057 4.320 -0.013 0.000 0.260 28 A C 0.881 178.456 177.584 -0.015 0.000 1.282 28 A CA 0.768 52.763 52.037 -0.071 0.000 0.971 28 A CB -1.807 17.209 19.000 0.027 0.000 1.124 28 A HN 0.581 nan 8.150 nan 0.000 0.826 29 V N 0.962 120.830 119.914 -0.077 0.000 2.500 29 V HA 0.193 4.305 4.120 -0.013 0.000 0.267 29 V C 0.737 176.851 176.094 0.034 0.000 0.977 29 V CA 1.899 64.217 62.300 0.030 0.000 1.151 29 V CB 0.157 31.970 31.823 -0.016 0.000 1.013 29 V HN 0.524 nan 8.190 nan 0.000 0.467 30 E N 4.314 124.553 120.200 0.064 0.000 3.108 30 E HA 0.688 5.030 4.350 -0.013 0.000 0.228 30 E C -0.391 176.234 176.600 0.042 0.000 1.176 30 E CA 0.176 56.601 56.400 0.041 0.000 0.881 30 E CB 1.071 30.790 29.700 0.031 0.000 1.354 30 E HN 0.796 nan 8.360 nan 0.000 0.400 31 A N 0.791 123.635 122.820 0.040 0.000 2.581 31 A HA 0.624 4.936 4.320 -0.013 0.000 0.294 31 A C -0.117 177.489 177.584 0.037 0.000 1.035 31 A CA -0.191 51.868 52.037 0.037 0.000 0.684 31 A CB 0.938 19.963 19.000 0.042 0.000 1.282 31 A HN 0.165 nan 8.150 nan 0.000 0.417 32 S N -0.680 115.040 115.700 0.033 0.000 2.699 32 S HA 0.043 4.505 4.470 -0.013 0.000 0.277 32 S C 1.452 176.075 174.600 0.038 0.000 1.062 32 S CA 0.635 58.855 58.200 0.033 0.000 1.116 32 S CB -0.050 63.164 63.200 0.023 0.000 0.977 32 S HN 0.764 nan 8.310 nan 0.000 0.498 33 Q N 1.098 120.918 119.800 0.033 0.000 2.268 33 Q HA -0.217 4.116 4.340 -0.013 0.000 0.213 33 Q C 1.412 177.439 176.000 0.044 0.000 0.995 33 Q CA 1.682 57.505 55.803 0.033 0.000 0.901 33 Q CB 0.095 28.849 28.738 0.027 0.000 0.921 33 Q HN 0.380 nan 8.270 nan 0.000 0.421 34 K N -4.506 115.929 120.400 0.057 0.000 2.735 34 K HA 0.220 4.532 4.320 -0.013 0.000 0.197 34 K C 0.849 177.510 176.600 0.102 0.000 1.468 34 K CA 0.590 56.928 56.287 0.085 0.000 1.109 34 K CB 1.461 34.010 32.500 0.082 0.000 1.732 34 K HN 0.185 nan 8.250 nan 0.000 0.541 35 G N 0.767 109.615 108.800 0.081 0.000 4.314 35 G HA2 -0.131 3.822 3.960 -0.013 0.000 0.131 35 G HA3 -0.131 3.822 3.960 -0.013 0.000 0.131 35 G C -0.592 174.349 174.900 0.068 0.000 1.870 35 G CA -0.141 45.002 45.100 0.073 0.000 0.933 35 G HN 0.076 nan 8.290 nan 0.000 0.294 36 S N 3.002 118.745 115.700 0.071 0.000 2.752 36 S HA 0.218 4.681 4.470 -0.013 0.000 0.329 36 S C 0.837 175.471 174.600 0.056 0.000 1.204 36 S CA 0.276 58.513 58.200 0.062 0.000 1.252 36 S CB -1.148 62.081 63.200 0.049 0.000 1.053 36 S HN 0.558 nan 8.310 nan 0.000 0.533 37 N N 4.046 122.790 118.700 0.074 0.000 2.379 37 N HA 0.142 4.874 4.740 -0.013 0.000 0.260 37 N C 0.177 175.734 175.510 0.078 0.000 1.254 37 N CA -0.801 52.297 53.050 0.081 0.000 0.958 37 N CB 0.339 38.890 38.487 0.107 0.000 1.208 37 N HN 0.343 nan 8.380 nan 0.000 0.532 38 D N -0.064 120.385 120.400 0.082 0.000 2.133 38 D HA -0.167 4.465 4.640 -0.013 0.000 0.195 38 D C 1.336 177.696 176.300 0.100 0.000 0.997 38 D CA 1.157 55.200 54.000 0.073 0.000 0.840 38 D CB -0.319 40.526 40.800 0.075 0.000 0.947 38 D HN 0.518 nan 8.370 nan 0.000 0.452 39 F N 0.874 120.831 119.950 0.011 0.000 2.084 39 F HA -0.162 4.358 4.527 -0.012 0.000 0.296 39 F C 2.300 178.104 175.800 0.007 0.000 1.111 39 F CA 0.943 58.958 58.000 0.025 0.000 1.224 39 F CB -0.665 38.371 39.000 0.059 0.000 0.991 39 F HN -0.147 nan 8.300 nan 0.000 0.471 40 V N -0.389 119.479 119.914 -0.077 0.000 2.392 40 V HA -0.292 3.820 4.120 -0.013 0.000 0.249 40 V C 2.183 178.057 176.094 -0.366 0.000 1.059 40 V CA 2.840 64.962 62.300 -0.297 0.000 1.051 40 V CB -0.671 31.123 31.823 -0.049 0.000 0.658 40 V HN 0.562 nan 8.190 nan 0.000 0.455 41 T N 0.600 115.035 114.554 -0.198 0.000 2.812 41 T HA -0.110 4.232 4.350 -0.013 0.000 0.264 41 T C 1.737 176.319 174.700 -0.197 0.000 1.042 41 T CA 1.540 63.537 62.100 -0.172 0.000 1.140 41 T CB -0.382 68.433 68.868 -0.088 0.000 0.870 41 T HN 0.529 nan 8.240 nan 0.000 0.445 42 N N 1.093 119.683 118.700 -0.183 0.000 2.166 42 N HA -0.066 4.667 4.740 -0.013 0.000 0.186 42 N C 1.926 177.268 175.510 -0.281 0.000 1.019 42 N CA 0.766 53.708 53.050 -0.179 0.000 0.856 42 N CB -0.628 37.801 38.487 -0.097 0.000 0.993 42 N HN 0.209 nan 8.380 nan 0.000 0.426 43 V N 1.639 121.261 119.914 -0.486 0.000 2.427 43 V HA -0.161 3.951 4.120 -0.013 0.000 0.248 43 V C 2.207 178.033 176.094 -0.447 0.000 1.051 43 V CA 1.527 63.491 62.300 -0.561 0.000 1.048 43 V CB -0.441 30.809 31.823 -0.955 0.000 0.666 43 V HN 0.350 nan 8.190 nan 0.000 0.456 44 D N 0.073 120.206 120.400 -0.445 0.000 2.117 44 D HA -0.193 4.439 4.640 -0.013 0.000 0.198 44 D C 2.172 178.326 176.300 -0.243 0.000 0.982 44 D CA 1.269 55.057 54.000 -0.352 0.000 0.828 44 D CB 0.151 40.757 40.800 -0.323 0.000 0.967 44 D HN 0.381 nan 8.370 nan 0.000 0.464 45 K N 0.332 120.606 120.400 -0.210 0.000 2.026 45 K HA -0.091 4.222 4.320 -0.013 0.000 0.208 45 K C 2.263 178.780 176.600 -0.138 0.000 1.048 45 K CA 1.171 57.363 56.287 -0.158 0.000 0.929 45 K CB -0.131 32.291 32.500 -0.131 0.000 0.713 45 K HN 0.084 nan 8.250 nan 0.000 0.439 46 A N 1.272 124.006 122.820 -0.145 0.000 1.933 46 A HA -0.149 4.163 4.320 -0.013 0.000 0.218 46 A C 2.308 179.825 177.584 -0.112 0.000 1.175 46 A CA 1.905 53.872 52.037 -0.117 0.000 0.628 46 A CB -0.685 18.249 19.000 -0.110 0.000 0.814 46 A HN 0.364 nan 8.150 nan 0.000 0.444 47 A N -0.295 122.439 122.820 -0.143 0.000 1.877 47 A HA -0.199 4.113 4.320 -0.013 0.000 0.216 47 A C 2.052 179.577 177.584 -0.098 0.000 1.186 47 A CA 1.799 53.768 52.037 -0.114 0.000 0.620 47 A CB -0.645 18.268 19.000 -0.145 0.000 0.822 47 A HN 0.663 nan 8.150 nan 0.000 0.443 48 E N 0.045 120.173 120.200 -0.121 0.000 2.065 48 E HA -0.246 4.096 4.350 -0.013 0.000 0.201 48 E C 2.189 178.732 176.600 -0.095 0.000 1.016 48 E CA 1.516 57.848 56.400 -0.113 0.000 0.818 48 E CB -0.344 29.273 29.700 -0.138 0.000 0.749 48 E HN 0.500 nan 8.360 nan 0.000 0.453 49 A N 0.693 123.458 122.820 -0.092 0.000 1.903 49 A HA -0.200 4.113 4.320 -0.013 0.000 0.219 49 A C 2.487 180.027 177.584 -0.073 0.000 1.191 49 A CA 1.857 53.847 52.037 -0.078 0.000 0.638 49 A CB -0.938 18.019 19.000 -0.072 0.000 0.823 49 A HN 0.287 nan 8.150 nan 0.000 0.451 50 V N -0.235 119.639 119.914 -0.067 0.000 2.407 50 V HA -0.235 3.877 4.120 -0.013 0.000 0.248 50 V C 2.389 178.445 176.094 -0.064 0.000 1.055 50 V CA 2.012 64.277 62.300 -0.058 0.000 1.049 50 V CB -0.456 31.341 31.823 -0.044 0.000 0.662 50 V HN 0.586 nan 8.190 nan 0.000 0.455 51 I N -0.784 119.747 120.570 -0.066 0.000 2.233 51 I HA -0.213 3.949 4.170 -0.013 0.000 0.243 51 I C 2.211 178.260 176.117 -0.113 0.000 1.093 51 I CA 1.562 62.821 61.300 -0.069 0.000 1.380 51 I CB -0.238 37.735 38.000 -0.045 0.000 1.067 51 I HN 0.211 nan 8.210 nan 0.000 0.413 52 I N 0.799 121.304 120.570 -0.109 0.000 2.091 52 I HA -0.387 3.775 4.170 -0.013 0.000 0.239 52 I C 2.273 178.311 176.117 -0.132 0.000 1.061 52 I CA 1.986 63.210 61.300 -0.126 0.000 1.317 52 I CB -0.484 37.458 38.000 -0.097 0.000 1.031 52 I HN 0.276 nan 8.210 nan 0.000 0.401 53 D N 0.327 120.665 120.400 -0.103 0.000 2.116 53 D HA -0.195 4.437 4.640 -0.013 0.000 0.193 53 D C 2.062 178.297 176.300 -0.108 0.000 0.998 53 D CA 2.032 55.976 54.000 -0.093 0.000 0.836 53 D CB 0.017 40.774 40.800 -0.072 0.000 0.951 53 D HN 0.236 nan 8.370 nan 0.000 0.449 54 T N -0.181 114.307 114.554 -0.109 0.000 2.746 54 T HA -0.089 4.253 4.350 -0.013 0.000 0.267 54 T C 2.099 176.700 174.700 -0.164 0.000 1.039 54 T CA 0.965 62.998 62.100 -0.112 0.000 1.142 54 T CB -0.223 68.593 68.868 -0.086 0.000 0.866 54 T HN 0.211 nan 8.240 nan 0.000 0.444 55 I N 0.595 121.014 120.570 -0.251 0.000 2.252 55 I HA -0.104 4.058 4.170 -0.013 0.000 0.245 55 I C 2.673 178.628 176.117 -0.270 0.000 1.102 55 I CA 1.159 62.208 61.300 -0.418 0.000 1.385 55 I CB -0.294 37.247 38.000 -0.764 0.000 1.064 55 I HN 0.092 nan 8.210 nan 0.000 0.414 56 R N 0.862 121.236 120.500 -0.210 0.000 2.280 56 R HA -0.062 4.271 4.340 -0.013 0.000 0.207 56 R C 1.922 178.137 176.300 -0.142 0.000 1.043 56 R CA 0.569 56.576 56.100 -0.154 0.000 1.006 56 R CB -0.119 30.108 30.300 -0.121 0.000 0.885 56 R HN 0.396 nan 8.270 nan 0.000 0.467 57 K N -0.298 120.015 120.400 -0.145 0.000 2.288 57 K HA 0.031 4.343 4.320 -0.013 0.000 0.201 57 K C 1.394 177.883 176.600 -0.186 0.000 1.048 57 K CA 0.950 57.156 56.287 -0.136 0.000 0.956 57 K CB 0.351 32.785 32.500 -0.111 0.000 0.746 57 K HN -0.012 nan 8.250 nan 0.000 0.461 58 S N -0.820 114.726 115.700 -0.257 0.000 2.575 58 S HA 0.128 4.590 4.470 -0.013 0.000 0.230 58 S C -0.278 173.913 174.600 -0.681 0.000 1.062 58 S CA -0.165 57.750 58.200 -0.475 0.000 0.913 58 S CB 0.461 63.324 63.200 -0.563 0.000 0.837 58 S HN 0.177 nan 8.310 nan 0.000 0.487 59 Y N 1.468 121.650 120.300 -0.196 0.000 2.477 59 Y HA 0.348 4.893 4.550 -0.008 0.000 0.340 59 Y C -2.355 173.351 175.900 -0.324 0.000 0.987 59 Y CA -2.150 55.747 58.100 -0.339 0.000 1.127 59 Y CB 0.787 39.008 38.460 -0.398 0.000 1.139 59 Y HN 0.089 nan 8.280 nan 0.000 0.637 60 P HA -0.116 nan 4.420 nan 0.000 0.230 60 P C 0.403 177.676 177.300 -0.044 0.000 1.158 60 P CA 1.121 64.171 63.100 -0.083 0.000 0.769 60 P CB 0.474 32.128 31.700 -0.077 0.000 0.807 61 Q N -1.265 118.500 119.800 -0.058 0.000 2.378 61 Q HA -0.016 4.316 4.340 -0.013 0.000 0.205 61 Q C 0.738 176.823 176.000 0.143 0.000 0.954 61 Q CA 0.582 56.397 55.803 0.019 0.000 0.901 61 Q CB -0.838 27.915 28.738 0.025 0.000 0.981 61 Q HN 0.552 nan 8.270 nan 0.000 0.483 62 H N -0.159 118.997 119.070 0.142 0.000 2.547 62 H HA 0.240 4.791 4.556 -0.009 0.000 0.362 62 H C -0.200 175.212 175.328 0.140 0.000 1.181 62 H CA -0.650 55.507 56.048 0.180 0.000 1.376 62 H CB 0.941 30.905 29.762 0.336 0.000 1.488 62 H HN -0.062 nan 8.280 nan 0.000 0.583 63 T N 2.842 117.566 114.554 0.284 0.000 2.897 63 T HA 0.290 4.632 4.350 -0.013 0.000 0.294 63 T C 0.229 175.073 174.700 0.241 0.000 1.004 63 T CA -0.159 62.053 62.100 0.186 0.000 1.106 63 T CB 0.191 69.136 68.868 0.128 0.000 0.949 63 T HN 0.282 nan 8.240 nan 0.000 0.520 64 I N 3.430 124.096 120.570 0.160 0.000 2.465 64 I HA 0.489 4.651 4.170 -0.013 0.000 0.291 64 I C -0.643 175.537 176.117 0.105 0.000 1.014 64 I CA -0.743 60.649 61.300 0.153 0.000 1.093 64 I CB 1.832 39.860 38.000 0.047 0.000 1.267 64 I HN 0.455 nan 8.210 nan 0.000 0.431 65 I N 5.122 125.765 120.570 0.121 0.000 2.418 65 I HA 0.380 4.542 4.170 -0.013 0.000 0.287 65 I C -0.010 176.134 176.117 0.046 0.000 1.008 65 I CA -0.281 61.078 61.300 0.098 0.000 1.104 65 I CB 2.109 40.203 38.000 0.158 0.000 1.264 65 I HN 0.576 nan 8.210 nan 0.000 0.438 66 T N 0.783 115.283 114.554 -0.089 0.000 2.908 66 T HA 0.290 4.633 4.350 -0.013 0.000 0.290 66 T C 0.752 175.032 174.700 -0.700 0.000 1.034 66 T CA -0.634 61.301 62.100 -0.274 0.000 1.010 66 T CB 2.292 71.026 68.868 -0.223 0.000 1.068 66 T HN 0.613 nan 8.240 nan 0.000 0.481 67 E N 0.855 120.371 120.200 -1.140 0.000 2.130 67 E HA -0.203 4.139 4.350 -0.013 0.000 0.196 67 E C 1.507 177.580 176.600 -0.878 0.000 0.998 67 E CA 1.859 57.158 56.400 -1.836 0.000 0.806 67 E CB 0.083 28.891 29.700 -1.486 0.000 0.738 67 E HN 0.826 nan 8.360 nan 0.000 0.459 68 E N -0.577 119.318 120.200 -0.508 0.000 2.318 68 E HA 0.039 4.382 4.350 -0.013 0.000 0.193 68 E C 1.545 178.024 176.600 -0.202 0.000 0.998 68 E CA 0.471 56.695 56.400 -0.293 0.000 0.859 68 E CB -0.008 29.561 29.700 -0.218 0.000 0.812 68 E HN 0.023 nan 8.360 nan 0.000 0.492 69 S N -0.230 115.351 115.700 -0.198 0.000 2.578 69 S HA 0.435 4.897 4.470 -0.013 0.000 0.228 69 S C 0.927 175.483 174.600 -0.072 0.000 1.022 69 S CA 0.109 58.242 58.200 -0.112 0.000 0.967 69 S CB 0.937 64.081 63.200 -0.094 0.000 0.914 69 S HN 0.625 nan 8.310 nan 0.000 0.515 70 G N 2.640 111.386 108.800 -0.091 0.000 2.552 70 G HA2 -0.307 3.646 3.960 -0.013 0.000 0.265 70 G HA3 -0.307 3.646 3.960 -0.013 0.000 0.265 70 G C -0.342 174.573 174.900 0.025 0.000 1.234 70 G CA 0.034 45.143 45.100 0.015 0.000 0.944 70 G HN 0.494 nan 8.290 nan 0.000 0.568 71 E N 0.264 120.496 120.200 0.054 0.000 2.167 71 E HA 0.486 4.828 4.350 -0.013 0.000 0.284 71 E C 0.030 176.652 176.600 0.036 0.000 1.016 71 E CA -0.551 55.883 56.400 0.057 0.000 0.817 71 E CB 0.176 29.917 29.700 0.067 0.000 1.080 71 E HN 0.457 nan 8.360 nan 0.000 0.397 72 L N 5.071 126.314 121.223 0.035 0.000 2.321 72 L HA 0.328 4.660 4.340 -0.013 0.000 0.272 72 L C 0.184 177.079 176.870 0.043 0.000 1.050 72 L CA -0.523 54.332 54.840 0.025 0.000 0.893 72 L CB 0.774 42.837 42.059 0.007 0.000 1.272 72 L HN 0.525 nan 8.230 nan 0.000 0.435 73 E N 1.828 122.053 120.200 0.042 0.000 2.452 73 E HA 0.189 4.532 4.350 -0.013 0.000 0.261 73 E C 0.381 177.014 176.600 0.056 0.000 0.987 73 E CA 0.048 56.479 56.400 0.052 0.000 0.926 73 E CB 1.210 30.934 29.700 0.042 0.000 0.934 73 E HN 0.694 nan 8.360 nan 0.000 0.452 74 G N 0.503 109.350 108.800 0.079 0.000 2.552 74 G HA2 0.172 4.124 3.960 -0.013 0.000 0.324 74 G HA3 0.172 4.124 3.960 -0.013 0.000 0.324 74 G C 0.922 175.869 174.900 0.078 0.000 1.217 74 G CA -0.107 45.044 45.100 0.086 0.000 0.989 74 G HN 0.556 nan 8.290 nan 0.000 0.490 75 T N -2.472 112.125 114.554 0.072 0.000 2.915 75 T HA -0.070 4.272 4.350 -0.013 0.000 0.269 75 T C 0.653 175.399 174.700 0.078 0.000 1.071 75 T CA 1.339 63.476 62.100 0.061 0.000 1.132 75 T CB 0.013 68.909 68.868 0.047 0.000 0.878 75 T HN 0.351 nan 8.240 nan 0.000 0.479 76 D N 1.386 121.856 120.400 0.118 0.000 2.443 76 D HA 0.171 4.803 4.640 -0.013 0.000 0.221 76 D C 0.940 177.316 176.300 0.127 0.000 1.097 76 D CA -0.460 53.623 54.000 0.138 0.000 0.865 76 D CB 1.038 41.970 40.800 0.220 0.000 1.034 76 D HN 0.257 nan 8.370 nan 0.000 0.511 77 Q N 2.075 121.923 119.800 0.079 0.000 2.482 77 Q HA -0.031 4.302 4.340 -0.013 0.000 0.209 77 Q C 0.124 176.143 176.000 0.032 0.000 0.961 77 Q CA 0.477 56.314 55.803 0.057 0.000 0.945 77 Q CB 0.581 29.343 28.738 0.041 0.000 1.012 77 Q HN 0.504 nan 8.270 nan 0.000 0.515 78 D N 0.228 120.643 120.400 0.026 0.000 2.348 78 D HA 0.027 4.659 4.640 -0.013 0.000 0.211 78 D C 0.044 176.301 176.300 -0.072 0.000 0.998 78 D CA 0.323 54.316 54.000 -0.012 0.000 0.873 78 D CB 0.748 41.546 40.800 -0.002 0.000 0.925 78 D HN -0.051 nan 8.370 nan 0.000 0.524 79 V N 1.381 121.231 119.914 -0.108 0.000 2.409 79 V HA 0.337 4.449 4.120 -0.013 0.000 0.291 79 V C -0.304 175.697 176.094 -0.153 0.000 1.020 79 V CA -0.749 61.378 62.300 -0.288 0.000 0.848 79 V CB 1.919 33.284 31.823 -0.763 0.000 0.990 79 V HN -0.146 nan 8.190 nan 0.000 0.430 80 Q N 3.224 122.932 119.800 -0.152 0.000 2.353 80 Q HA 0.487 4.820 4.340 -0.013 0.000 0.268 80 Q C -1.689 174.269 176.000 -0.069 0.000 1.045 80 Q CA -0.526 55.273 55.803 -0.007 0.000 0.811 80 Q CB 2.708 31.452 28.738 0.009 0.000 1.305 80 Q HN 0.700 nan 8.270 nan 0.000 0.447 81 W N 1.932 123.208 121.300 -0.040 0.000 2.335 81 W HA 0.491 5.150 4.660 -0.002 0.000 0.307 81 W C -0.738 175.783 176.519 0.003 0.000 1.117 81 W CA -0.458 56.874 57.345 -0.022 0.000 1.228 81 W CB 1.130 30.594 29.460 0.006 0.000 1.240 81 W HN 0.251 nan 8.180 nan 0.000 0.468 82 V N 6.353 126.364 119.914 0.162 0.000 2.378 82 V HA 0.493 4.606 4.120 -0.013 0.000 0.288 82 V C -0.303 175.880 176.094 0.150 0.000 1.016 82 V CA -0.910 61.475 62.300 0.141 0.000 0.840 82 V CB 0.828 32.693 31.823 0.070 0.000 0.994 82 V HN 0.325 nan 8.190 nan 0.000 0.431 83 I N 3.678 124.335 120.570 0.145 0.000 2.533 83 I HA 0.454 4.617 4.170 -0.013 0.000 0.290 83 I C -0.993 175.128 176.117 0.007 0.000 1.056 83 I CA -0.330 61.024 61.300 0.090 0.000 1.057 83 I CB 2.353 40.387 38.000 0.056 0.000 1.240 83 I HN 0.436 nan 8.210 nan 0.000 0.423 84 D N 7.725 128.145 120.400 0.033 0.000 2.392 84 D HA 0.357 4.990 4.640 -0.013 0.000 0.228 84 D C -2.001 174.273 176.300 -0.043 0.000 1.074 84 D CA -2.223 51.742 54.000 -0.059 0.000 0.838 84 D CB 2.342 43.188 40.800 0.077 0.000 1.067 84 D HN 0.132 nan 8.370 nan 0.000 0.511 85 P HA -0.012 nan 4.420 nan 0.000 0.222 85 P C -0.157 177.094 177.300 -0.082 0.000 1.147 85 P CA 0.381 63.431 63.100 -0.084 0.000 0.790 85 P CB 0.291 31.910 31.700 -0.136 0.000 0.780 86 L N -0.307 120.860 121.223 -0.094 0.000 2.588 86 L HA 0.345 4.677 4.340 -0.013 0.000 0.256 86 L C -1.631 175.216 176.870 -0.038 0.000 1.083 86 L CA -0.961 53.818 54.840 -0.101 0.000 0.909 86 L CB 0.430 42.335 42.059 -0.257 0.000 1.121 86 L HN -0.338 nan 8.230 nan 0.000 0.470 87 D N 3.162 123.582 120.400 0.032 0.000 2.336 87 D HA 0.616 5.248 4.640 -0.013 0.000 0.249 87 D C 1.032 177.394 176.300 0.103 0.000 1.213 87 D CA 1.445 55.486 54.000 0.069 0.000 0.870 87 D CB 0.833 41.673 40.800 0.067 0.000 1.076 87 D HN 0.860 nan 8.370 nan 0.000 0.483 88 G N 2.579 111.447 108.800 0.113 0.000 2.188 88 G HA2 -0.205 3.748 3.960 -0.013 0.000 0.112 88 G HA3 -0.205 3.748 3.960 -0.013 0.000 0.112 88 G C 1.149 176.145 174.900 0.159 0.000 1.048 88 G CA 0.150 45.356 45.100 0.177 0.000 0.720 88 G HN 0.492 nan 8.290 nan 0.000 0.487 89 T N 0.668 115.271 114.554 0.081 0.000 2.624 89 T HA -0.214 4.129 4.350 -0.013 0.000 0.268 89 T C 2.569 177.338 174.700 0.115 0.000 1.041 89 T CA 2.493 64.624 62.100 0.052 0.000 1.159 89 T CB -0.391 68.489 68.868 0.020 0.000 0.863 89 T HN 0.431 nan 8.240 nan 0.000 0.434 90 T N 2.286 116.900 114.554 0.099 0.000 2.746 90 T HA -0.126 4.216 4.350 -0.013 0.000 0.267 90 T C 2.064 176.838 174.700 0.124 0.000 1.039 90 T CA 1.216 63.365 62.100 0.082 0.000 1.142 90 T CB -0.501 68.373 68.868 0.010 0.000 0.866 90 T HN 0.312 nan 8.240 nan 0.000 0.444 91 N N 0.921 119.728 118.700 0.179 0.000 2.061 91 N HA -0.092 4.640 4.740 -0.013 0.000 0.193 91 N C 1.468 177.175 175.510 0.328 0.000 1.030 91 N CA 1.092 54.302 53.050 0.268 0.000 0.856 91 N CB -0.721 37.990 38.487 0.375 0.000 1.023 91 N HN 0.412 nan 8.380 nan 0.000 0.424 92 F N 1.288 121.325 119.950 0.145 0.000 2.102 92 F HA -0.063 4.456 4.527 -0.012 0.000 0.298 92 F C 2.097 177.921 175.800 0.040 0.000 1.105 92 F CA 1.132 59.120 58.000 -0.020 0.000 1.239 92 F CB -0.203 38.558 39.000 -0.400 0.000 0.991 92 F HN -0.045 nan 8.300 nan 0.000 0.474 93 I N 0.342 121.050 120.570 0.229 0.000 2.226 93 I HA -0.291 3.872 4.170 -0.013 0.000 0.245 93 I C 1.944 178.075 176.117 0.024 0.000 1.100 93 I CA 1.177 62.571 61.300 0.155 0.000 1.374 93 I CB -0.435 37.654 38.000 0.148 0.000 1.057 93 I HN 0.030 nan 8.210 nan 0.000 0.413 94 K N 0.706 121.125 120.400 0.032 0.000 2.486 94 K HA 0.038 4.350 4.320 -0.013 0.000 0.194 94 K C 0.329 176.907 176.600 -0.037 0.000 1.033 94 K CA 0.196 56.484 56.287 0.002 0.000 1.004 94 K CB 0.043 32.560 32.500 0.029 0.000 0.798 94 K HN 0.187 nan 8.250 nan 0.000 0.495 95 R N 0.002 120.454 120.500 -0.080 0.000 3.651 95 R HA -0.143 4.189 4.340 -0.013 0.000 0.292 95 R C -0.497 175.926 176.300 0.205 0.000 1.161 95 R CA 0.295 56.316 56.100 -0.131 0.000 0.787 95 R CB -2.882 27.166 30.300 -0.420 0.000 1.249 95 R HN 0.221 nan 8.270 nan 0.000 0.476 96 L N 2.788 124.157 121.223 0.244 0.000 2.369 96 L HA 0.156 4.488 4.340 -0.013 0.000 0.279 96 L C -1.079 175.979 176.870 0.313 0.000 1.108 96 L CA -1.280 53.707 54.840 0.245 0.000 0.852 96 L CB 0.558 42.723 42.059 0.178 0.000 1.169 96 L HN -0.155 nan 8.230 nan 0.000 0.452 97 P HA 0.037 nan 4.420 nan 0.000 0.220 97 P C -0.754 176.291 177.300 -0.424 0.000 1.778 97 P CA 0.075 63.038 63.100 -0.230 0.000 0.912 97 P CB -0.289 31.248 31.700 -0.271 0.000 1.861 98 H N 1.881 120.690 119.070 -0.434 0.000 2.953 98 H HA 0.538 5.086 4.556 -0.013 0.000 0.290 98 H C -1.062 174.158 175.328 -0.180 0.000 1.113 98 H CA -0.576 55.269 56.048 -0.338 0.000 1.454 98 H CB -0.056 29.637 29.762 -0.114 0.000 1.525 98 H HN 0.017 nan 8.280 nan 0.000 0.505 99 F N 1.682 121.506 119.950 -0.210 0.000 2.713 99 F HA 0.869 5.388 4.527 -0.013 0.000 0.311 99 F C -1.545 174.144 175.800 -0.185 0.000 1.141 99 F CA -1.053 56.857 58.000 -0.149 0.000 0.939 99 F CB 0.864 39.888 39.000 0.040 0.000 1.325 99 F HN 0.507 nan 8.300 nan 0.000 0.453 100 A N 0.571 123.470 122.820 0.132 0.000 2.606 100 A HA 0.736 5.048 4.320 -0.013 0.000 0.293 100 A C -1.869 175.767 177.584 0.087 0.000 1.082 100 A CA -0.936 51.128 52.037 0.045 0.000 0.685 100 A CB 1.552 20.509 19.000 -0.072 0.000 1.284 100 A HN 0.905 nan 8.150 nan 0.000 0.408 101 V N 1.297 121.280 119.914 0.116 0.000 2.461 101 V HA 0.589 4.701 4.120 -0.013 0.000 0.275 101 V C 0.619 176.786 176.094 0.121 0.000 1.047 101 V CA -0.143 62.231 62.300 0.124 0.000 0.955 101 V CB 1.227 33.164 31.823 0.190 0.000 0.988 101 V HN 0.859 nan 8.190 nan 0.000 0.471 102 S N 5.757 121.510 115.700 0.089 0.000 2.478 102 S HA 0.784 5.246 4.470 -0.013 0.000 0.312 102 S C -0.840 173.818 174.600 0.097 0.000 1.094 102 S CA -0.541 57.710 58.200 0.084 0.000 1.081 102 S CB 0.524 63.764 63.200 0.065 0.000 1.007 102 S HN 0.573 nan 8.310 nan 0.000 0.475 103 I N 3.732 124.365 120.570 0.105 0.000 2.529 103 I HA 0.490 4.652 4.170 -0.013 0.000 0.284 103 I C -0.307 175.853 176.117 0.073 0.000 1.088 103 I CA -0.624 60.756 61.300 0.133 0.000 1.062 103 I CB 1.738 39.860 38.000 0.203 0.000 1.218 103 I HN 0.709 nan 8.210 nan 0.000 0.442 104 A N 6.210 129.047 122.820 0.029 0.000 2.337 104 A HA 0.863 5.176 4.320 -0.013 0.000 0.329 104 A C -0.731 176.731 177.584 -0.204 0.000 1.146 104 A CA -0.542 51.455 52.037 -0.068 0.000 0.800 104 A CB 1.549 20.519 19.000 -0.051 0.000 1.220 104 A HN 0.402 nan 8.150 nan 0.000 0.472 105 V N 2.754 122.440 119.914 -0.379 0.000 2.370 105 V HA 0.428 4.540 4.120 -0.013 0.000 0.283 105 V C 0.169 176.037 176.094 -0.377 0.000 1.023 105 V CA -0.478 61.446 62.300 -0.627 0.000 0.857 105 V CB 1.032 32.229 31.823 -1.044 0.000 0.985 105 V HN 0.898 nan 8.190 nan 0.000 0.443 106 R N 4.694 125.010 120.500 -0.307 0.000 2.338 106 R HA 0.681 5.014 4.340 -0.013 0.000 0.317 106 R C -1.077 175.101 176.300 -0.203 0.000 0.968 106 R CA -0.543 55.443 56.100 -0.192 0.000 0.849 106 R CB 1.899 32.131 30.300 -0.112 0.000 1.128 106 R HN 0.615 nan 8.270 nan 0.000 0.448 107 I N 3.201 123.675 120.570 -0.159 0.000 2.355 107 I HA 0.160 4.322 4.170 -0.013 0.000 0.288 107 I C -0.014 176.054 176.117 -0.081 0.000 0.999 107 I CA -0.633 60.584 61.300 -0.139 0.000 1.163 107 I CB 1.485 39.400 38.000 -0.142 0.000 1.316 107 I HN 0.535 nan 8.210 nan 0.000 0.454 108 K N 4.994 125.355 120.400 -0.066 0.000 3.490 108 K HA -0.237 4.075 4.320 -0.013 0.000 0.273 108 K C 0.977 177.556 176.600 -0.035 0.000 0.916 108 K CA 0.672 56.936 56.287 -0.039 0.000 0.718 108 K CB -1.370 31.113 32.500 -0.029 0.000 1.477 108 K HN 1.190 nan 8.250 nan 0.000 0.452 109 G N -0.045 108.732 108.800 -0.037 0.000 2.175 109 G HA2 -0.396 3.556 3.960 -0.013 0.000 0.265 109 G HA3 -0.396 3.556 3.960 -0.013 0.000 0.265 109 G C 0.042 174.931 174.900 -0.018 0.000 0.979 109 G CA 0.720 45.805 45.100 -0.025 0.000 0.663 109 G HN 0.508 nan 8.290 nan 0.000 0.533 110 R N 0.688 121.170 120.500 -0.029 0.000 2.387 110 R HA 0.506 4.839 4.340 -0.013 0.000 0.314 110 R C -0.091 176.187 176.300 -0.036 0.000 0.958 110 R CA -0.313 55.778 56.100 -0.014 0.000 0.846 110 R CB 0.716 31.008 30.300 -0.013 0.000 1.147 110 R HN 0.091 nan 8.270 nan 0.000 0.447 111 T N 4.027 118.572 114.554 -0.016 0.000 2.867 111 T HA 0.039 4.382 4.350 -0.013 0.000 0.297 111 T C 0.614 175.285 174.700 -0.049 0.000 0.989 111 T CA -0.002 62.072 62.100 -0.043 0.000 1.159 111 T CB 0.757 69.621 68.868 -0.006 0.000 0.928 111 T HN 0.573 nan 8.240 nan 0.000 0.538 112 E N 1.602 121.745 120.200 -0.096 0.000 2.453 112 E HA 0.191 4.534 4.350 -0.013 0.000 0.211 112 E C 0.119 176.669 176.600 -0.084 0.000 0.897 112 E CA 0.234 56.587 56.400 -0.078 0.000 1.063 112 E CB 0.900 30.541 29.700 -0.099 0.000 1.080 112 E HN 0.357 nan 8.360 nan 0.000 0.512 113 V N 0.768 120.600 119.914 -0.137 0.000 2.841 113 V HA 0.756 4.868 4.120 -0.013 0.000 0.310 113 V C -1.051 174.978 176.094 -0.109 0.000 1.090 113 V CA -0.915 61.303 62.300 -0.136 0.000 0.930 113 V CB 1.984 33.680 31.823 -0.212 0.000 1.014 113 V HN 0.165 nan 8.190 nan 0.000 0.425 114 A N 3.522 126.310 122.820 -0.054 0.000 2.488 114 A HA 0.874 5.186 4.320 -0.013 0.000 0.295 114 A C -1.610 175.991 177.584 0.029 0.000 1.045 114 A CA -0.475 51.556 52.037 -0.011 0.000 0.703 114 A CB 1.984 20.988 19.000 0.005 0.000 1.271 114 A HN 0.740 nan 8.150 nan 0.000 0.400 115 V N 2.439 122.389 119.914 0.060 0.000 2.577 115 V HA 0.605 4.717 4.120 -0.013 0.000 0.303 115 V C -0.671 175.505 176.094 0.137 0.000 1.042 115 V CA -0.544 61.822 62.300 0.109 0.000 0.872 115 V CB 1.794 33.682 31.823 0.108 0.000 0.998 115 V HN 0.768 nan 8.190 nan 0.000 0.423 116 V N 5.069 125.100 119.914 0.194 0.000 2.588 116 V HA 0.524 4.637 4.120 -0.013 0.000 0.304 116 V C -1.371 174.941 176.094 0.362 0.000 1.042 116 V CA -0.754 61.658 62.300 0.188 0.000 0.877 116 V CB 1.908 33.745 31.823 0.024 0.000 0.996 116 V HN 0.784 nan 8.190 nan 0.000 0.425 117 Y N 3.613 124.007 120.300 0.158 0.000 2.346 117 Y HA 0.579 5.121 4.550 -0.013 0.000 0.332 117 Y C -0.774 175.207 175.900 0.135 0.000 0.985 117 Y CA -1.502 56.697 58.100 0.166 0.000 1.112 117 Y CB 1.680 40.204 38.460 0.106 0.000 1.170 117 Y HN 0.721 nan 8.280 nan 0.000 0.447 118 D N 8.700 128.843 120.400 -0.429 0.000 2.359 118 D HA 0.304 4.936 4.640 -0.013 0.000 0.230 118 D C -2.148 173.667 176.300 -0.808 0.000 1.118 118 D CA -2.501 51.229 54.000 -0.451 0.000 0.844 118 D CB 2.081 42.791 40.800 -0.151 0.000 1.059 118 D HN 0.390 nan 8.370 nan 0.000 0.493 119 P HA -0.028 nan 4.420 nan 0.000 0.235 119 P C 1.398 178.572 177.300 -0.210 0.000 1.177 119 P CA 0.160 62.961 63.100 -0.498 0.000 0.785 119 P CB 0.409 32.059 31.700 -0.084 0.000 0.885 120 M N 0.110 119.550 119.600 -0.267 0.000 2.123 120 M HA -0.007 4.466 4.480 -0.013 0.000 0.263 120 M C 2.063 178.260 176.300 -0.172 0.000 1.069 120 M CA 1.560 56.706 55.300 -0.257 0.000 1.133 120 M CB -1.325 31.011 32.600 -0.440 0.000 1.356 120 M HN -0.028 nan 8.290 nan 0.000 0.415 121 R N -0.038 120.365 120.500 -0.162 0.000 2.297 121 R HA 0.034 4.366 4.340 -0.013 0.000 0.197 121 R C 0.197 176.463 176.300 -0.056 0.000 0.943 121 R CA 0.049 56.102 56.100 -0.079 0.000 1.038 121 R CB -0.471 29.815 30.300 -0.024 0.000 0.957 121 R HN 0.401 nan 8.270 nan 0.000 0.484 122 N N 2.335 120.983 118.700 -0.087 0.000 2.705 122 N HA -0.193 4.539 4.740 -0.013 0.000 0.255 122 N C -1.445 174.093 175.510 0.046 0.000 1.008 122 N CA 0.704 53.766 53.050 0.019 0.000 0.742 122 N CB -0.670 37.863 38.487 0.076 0.000 0.906 122 N HN 0.349 nan 8.380 nan 0.000 0.541 123 E N 0.278 120.458 120.200 -0.034 0.000 2.145 123 E HA 0.382 4.724 4.350 -0.013 0.000 0.270 123 E C -0.785 175.852 176.600 0.062 0.000 0.906 123 E CA -0.992 55.368 56.400 -0.066 0.000 0.761 123 E CB 1.417 31.053 29.700 -0.107 0.000 1.116 123 E HN 0.237 nan 8.360 nan 0.000 0.408 124 L N 4.726 125.970 121.223 0.034 0.000 2.294 124 L HA 0.434 4.766 4.340 -0.013 0.000 0.283 124 L C -1.618 175.236 176.870 -0.027 0.000 1.015 124 L CA -0.176 54.785 54.840 0.201 0.000 0.831 124 L CB 0.147 42.267 42.059 0.101 0.000 1.217 124 L HN 0.382 nan 8.230 nan 0.000 0.420 125 F N 3.008 123.031 119.950 0.122 0.000 2.421 125 F HA 0.730 5.249 4.527 -0.014 0.000 0.337 125 F C 0.763 176.593 175.800 0.051 0.000 1.105 125 F CA -0.364 57.681 58.000 0.076 0.000 1.049 125 F CB 1.981 41.029 39.000 0.080 0.000 1.139 125 F HN 0.545 nan 8.300 nan 0.000 0.479 126 T N 0.016 114.677 114.554 0.179 0.000 2.864 126 T HA 0.928 5.270 4.350 -0.013 0.000 0.299 126 T C -1.090 173.646 174.700 0.060 0.000 1.166 126 T CA -0.975 61.177 62.100 0.087 0.000 1.007 126 T CB 1.964 70.841 68.868 0.014 0.000 1.219 126 T HN 0.991 nan 8.240 nan 0.000 0.506 127 A N 1.130 123.961 122.820 0.018 0.000 2.589 127 A HA 0.872 5.184 4.320 -0.013 0.000 0.296 127 A C -0.261 177.305 177.584 -0.030 0.000 1.062 127 A CA -0.568 51.472 52.037 0.006 0.000 0.686 127 A CB 1.355 20.374 19.000 0.032 0.000 1.282 127 A HN 1.700 nan 8.150 nan 0.000 0.404 128 T N -0.898 113.639 114.554 -0.027 0.000 2.907 128 T HA 0.707 5.049 4.350 -0.013 0.000 0.292 128 T C -0.131 174.588 174.700 0.031 0.000 1.043 128 T CA -0.767 61.328 62.100 -0.008 0.000 1.003 128 T CB 1.516 70.391 68.868 0.012 0.000 1.084 128 T HN 0.834 nan 8.240 nan 0.000 0.483 129 R N 0.401 120.918 120.500 0.028 0.000 2.537 129 R HA 0.403 4.735 4.340 -0.013 0.000 0.280 129 R C 1.621 177.946 176.300 0.043 0.000 1.058 129 R CA 1.602 57.721 56.100 0.030 0.000 1.057 129 R CB -0.338 29.972 30.300 0.017 0.000 0.973 129 R HN 1.264 nan 8.270 nan 0.000 0.438 130 G N 2.819 111.643 108.800 0.040 0.000 2.220 130 G HA2 -0.354 3.599 3.960 -0.013 0.000 0.269 130 G HA3 -0.354 3.599 3.960 -0.013 0.000 0.269 130 G C 0.555 175.485 174.900 0.049 0.000 0.977 130 G CA 0.830 45.955 45.100 0.041 0.000 0.634 130 G HN 0.669 nan 8.290 nan 0.000 0.539 131 Q N -0.380 119.456 119.800 0.060 0.000 2.171 131 Q HA 0.495 4.828 4.340 -0.013 0.000 0.218 131 Q C 1.158 177.191 176.000 0.055 0.000 0.822 131 Q CA 0.654 56.498 55.803 0.069 0.000 0.987 131 Q CB 1.210 30.016 28.738 0.114 0.000 1.144 131 Q HN 1.704 nan 8.270 nan 0.000 0.494 132 G N 0.777 109.605 108.800 0.047 0.000 2.796 132 G HA2 0.010 3.963 3.960 -0.013 0.000 0.571 132 G HA3 0.010 3.963 3.960 -0.013 0.000 0.571 132 G C -0.796 174.131 174.900 0.046 0.000 1.370 132 G CA -0.602 44.526 45.100 0.047 0.000 0.856 132 G HN 0.391 nan 8.290 nan 0.000 0.538 133 A N 0.036 122.891 122.820 0.058 0.000 2.340 133 A HA 0.896 5.209 4.320 -0.013 0.000 0.331 133 A C 0.075 177.707 177.584 0.080 0.000 1.140 133 A CA -0.093 51.989 52.037 0.074 0.000 0.801 133 A CB 1.372 20.430 19.000 0.097 0.000 1.234 133 A HN 1.004 nan 8.150 nan 0.000 0.469 134 Q N 0.214 120.061 119.800 0.079 0.000 2.421 134 Q HA 0.622 4.954 4.340 -0.013 0.000 0.280 134 Q C -1.749 174.268 176.000 0.028 0.000 1.085 134 Q CA -0.978 54.857 55.803 0.053 0.000 0.807 134 Q CB 2.536 31.277 28.738 0.004 0.000 1.405 134 Q HN 0.575 nan 8.270 nan 0.000 0.419 135 L N 1.956 123.152 121.223 -0.045 0.000 2.349 135 L HA 0.467 4.800 4.340 -0.013 0.000 0.278 135 L C -0.686 176.049 176.870 -0.226 0.000 0.996 135 L CA -0.094 54.587 54.840 -0.265 0.000 0.825 135 L CB 1.139 42.991 42.059 -0.345 0.000 1.243 135 L HN 0.603 nan 8.230 nan 0.000 0.412 136 N N 4.467 123.010 118.700 -0.263 0.000 2.701 136 N HA -0.229 4.504 4.740 -0.013 0.000 0.252 136 N C 1.036 176.318 175.510 -0.380 0.000 1.002 136 N CA 1.480 54.383 53.050 -0.245 0.000 0.758 136 N CB -1.094 37.269 38.487 -0.206 0.000 0.937 136 N HN 1.279 nan 8.380 nan 0.000 0.538 137 G N -2.483 106.140 108.800 -0.295 0.000 2.195 137 G HA2 -0.335 3.618 3.960 -0.013 0.000 0.246 137 G HA3 -0.335 3.618 3.960 -0.013 0.000 0.246 137 G C -0.161 174.563 174.900 -0.294 0.000 0.984 137 G CA 0.267 45.165 45.100 -0.337 0.000 0.633 137 G HN 0.514 nan 8.290 nan 0.000 0.525 138 Y N 0.230 120.508 120.300 -0.037 0.000 2.341 138 Y HA 0.662 5.205 4.550 -0.013 0.000 0.337 138 Y C 0.927 176.820 175.900 -0.012 0.000 1.014 138 Y CA -1.361 56.724 58.100 -0.024 0.000 1.111 138 Y CB 1.097 39.538 38.460 -0.032 0.000 1.194 138 Y HN 0.122 nan 8.280 nan 0.000 0.462 139 R N 2.692 123.301 120.500 0.182 0.000 2.585 139 R HA 0.159 4.491 4.340 -0.013 0.000 0.275 139 R C -1.325 175.032 176.300 0.095 0.000 1.018 139 R CA 0.362 56.527 56.100 0.107 0.000 1.072 139 R CB 0.023 30.373 30.300 0.083 0.000 0.953 139 R HN 0.643 nan 8.270 nan 0.000 0.419 140 L N 4.442 125.719 121.223 0.089 0.000 2.325 140 L HA 0.613 4.945 4.340 -0.013 0.000 0.278 140 L C 0.078 176.990 176.870 0.069 0.000 1.023 140 L CA -1.016 53.877 54.840 0.089 0.000 0.811 140 L CB 1.832 43.967 42.059 0.126 0.000 1.249 140 L HN 0.533 nan 8.230 nan 0.000 0.431 141 R N 0.092 120.626 120.500 0.057 0.000 2.837 141 R HA 0.607 4.939 4.340 -0.013 0.000 0.271 141 R C 0.254 176.581 176.300 0.045 0.000 0.993 141 R CA -0.309 55.818 56.100 0.045 0.000 0.931 141 R CB 1.706 32.025 30.300 0.031 0.000 1.206 141 R HN 0.702 nan 8.270 nan 0.000 0.474 142 G N -0.134 108.690 108.800 0.040 0.000 2.467 142 G HA2 0.096 4.049 3.960 -0.013 0.000 0.243 142 G HA3 0.096 4.049 3.960 -0.013 0.000 0.243 142 G C -0.339 174.581 174.900 0.034 0.000 1.521 142 G CA 0.052 45.176 45.100 0.041 0.000 1.055 142 G HN 0.550 nan 8.290 nan 0.000 0.553 143 S N -2.027 113.692 115.700 0.031 0.000 2.646 143 S HA 0.413 4.875 4.470 -0.013 0.000 0.276 143 S C 0.861 175.469 174.600 0.014 0.000 1.222 143 S CA 0.424 58.637 58.200 0.021 0.000 1.014 143 S CB 1.541 64.755 63.200 0.023 0.000 0.991 143 S HN 0.984 nan 8.310 nan 0.000 0.533 144 T N -0.182 114.376 114.554 0.007 0.000 3.244 144 T HA 0.546 4.889 4.350 -0.013 0.000 0.254 144 T C 0.542 175.240 174.700 -0.003 0.000 1.024 144 T CA -0.116 61.985 62.100 0.002 0.000 0.920 144 T CB -0.572 68.296 68.868 -0.000 0.000 1.042 144 T HN 0.914 nan 8.240 nan 0.000 0.572 145 A N 1.496 124.314 122.820 -0.003 0.000 2.386 145 A HA 0.589 4.901 4.320 -0.013 0.000 0.248 145 A C 1.164 178.740 177.584 -0.014 0.000 1.082 145 A CA -0.749 51.282 52.037 -0.011 0.000 0.789 145 A CB 0.472 19.465 19.000 -0.012 0.000 1.025 145 A HN 0.539 nan 8.150 nan 0.000 0.490 146 R N 0.046 120.534 120.500 -0.021 0.000 2.469 146 R HA 0.174 4.506 4.340 -0.013 0.000 0.250 146 R C -0.556 175.726 176.300 -0.030 0.000 0.909 146 R CA 0.512 56.599 56.100 -0.022 0.000 1.050 146 R CB 0.601 30.889 30.300 -0.020 0.000 1.256 146 R HN 0.951 nan 8.270 nan 0.000 0.550 147 D N -0.989 119.388 120.400 -0.037 0.000 2.779 147 D HA 0.021 4.653 4.640 -0.013 0.000 0.331 147 D C 0.217 176.483 176.300 -0.057 0.000 1.331 147 D CA -0.675 53.296 54.000 -0.048 0.000 0.866 147 D CB 0.664 41.435 40.800 -0.049 0.000 1.409 147 D HN -0.162 nan 8.370 nan 0.000 0.486 148 L N -0.553 120.626 121.223 -0.073 0.000 2.591 148 L HA 0.133 4.466 4.340 -0.013 0.000 0.228 148 L C 0.442 177.249 176.870 -0.105 0.000 1.133 148 L CA 0.168 54.954 54.840 -0.090 0.000 0.880 148 L CB -0.406 41.589 42.059 -0.107 0.000 1.033 148 L HN 0.319 nan 8.230 nan 0.000 0.450 149 D N 0.571 120.916 120.400 -0.091 0.000 2.339 149 D HA 0.352 4.984 4.640 -0.013 0.000 0.241 149 D C 1.118 177.367 176.300 -0.085 0.000 1.183 149 D CA 0.721 54.662 54.000 -0.097 0.000 0.859 149 D CB 0.736 41.487 40.800 -0.082 0.000 1.067 149 D HN 0.233 nan 8.370 nan 0.000 0.484 150 G N 2.904 111.645 108.800 -0.098 0.000 2.143 150 G HA2 -0.262 3.691 3.960 -0.013 0.000 0.249 150 G HA3 -0.262 3.691 3.960 -0.013 0.000 0.249 150 G C 0.533 175.395 174.900 -0.064 0.000 0.981 150 G CA 0.466 45.521 45.100 -0.074 0.000 0.665 150 G HN 0.822 nan 8.290 nan 0.000 0.528 151 T N -1.055 113.452 114.554 -0.078 0.000 2.882 151 T HA 0.709 5.051 4.350 -0.013 0.000 0.287 151 T C 0.213 174.871 174.700 -0.071 0.000 1.014 151 T CA -0.731 61.334 62.100 -0.059 0.000 1.049 151 T CB 2.118 70.954 68.868 -0.052 0.000 1.001 151 T HN 0.317 nan 8.240 nan 0.000 0.525 152 I N 2.499 123.055 120.570 -0.023 0.000 2.389 152 I HA 0.363 4.525 4.170 -0.013 0.000 0.288 152 I C -0.414 175.743 176.117 0.067 0.000 0.999 152 I CA -0.992 60.309 61.300 0.003 0.000 1.129 152 I CB 1.289 39.311 38.000 0.037 0.000 1.288 152 I HN 0.677 nan 8.210 nan 0.000 0.444 153 L N 5.679 126.962 121.223 0.100 0.000 2.298 153 L HA 0.591 4.923 4.340 -0.013 0.000 0.284 153 L C 0.558 177.626 176.870 0.331 0.000 1.013 153 L CA -0.694 54.301 54.840 0.259 0.000 0.824 153 L CB 1.744 44.029 42.059 0.376 0.000 1.221 153 L HN 0.632 nan 8.230 nan 0.000 0.418 154 A N 2.661 125.662 122.820 0.301 0.000 2.425 154 A HA 0.634 4.946 4.320 -0.013 0.000 0.249 154 A C 0.147 177.814 177.584 0.138 0.000 1.084 154 A CA 0.190 52.403 52.037 0.294 0.000 0.781 154 A CB 0.959 20.169 19.000 0.350 0.000 1.019 154 A HN 0.702 nan 8.150 nan 0.000 0.490 155 T N -0.214 114.348 114.554 0.013 0.000 2.693 155 T HA 0.659 5.001 4.350 -0.013 0.000 0.304 155 T C -0.482 174.138 174.700 -0.133 0.000 1.471 155 T CA 0.195 62.055 62.100 -0.401 0.000 0.993 155 T CB 1.219 69.487 68.868 -1.001 0.000 1.554 155 T HN 1.885 nan 8.240 nan 0.000 0.496 156 G N 0.601 109.269 108.800 -0.222 0.000 2.696 156 G HA2 0.638 4.590 3.960 -0.013 0.000 0.295 156 G HA3 0.638 4.590 3.960 -0.013 0.000 0.295 156 G C -1.671 173.055 174.900 -0.289 0.000 1.398 156 G CA -0.622 44.445 45.100 -0.054 0.000 0.920 156 G HN 0.505 nan 8.290 nan 0.000 0.492 157 F N 1.109 120.882 119.950 -0.296 0.000 2.410 157 F HA 0.387 4.907 4.527 -0.012 0.000 0.334 157 F C -1.110 174.477 175.800 -0.355 0.000 1.134 157 F CA -1.849 55.848 58.000 -0.504 0.000 1.227 157 F CB 1.523 40.447 39.000 -0.126 0.000 1.194 157 F HN 0.156 nan 8.300 nan 0.000 0.571 158 P HA 0.010 nan 4.420 nan 0.000 0.218 158 P C 0.930 178.279 177.300 0.081 0.000 1.793 158 P CA 0.193 63.238 63.100 -0.093 0.000 0.941 158 P CB -0.588 31.047 31.700 -0.108 0.000 1.919 159 F N 2.405 122.354 119.950 -0.002 0.000 2.154 159 F HA -0.174 4.346 4.527 -0.013 0.000 0.301 159 F C 1.632 177.446 175.800 0.023 0.000 1.087 159 F CA 1.708 59.722 58.000 0.024 0.000 1.274 159 F CB -0.039 38.978 39.000 0.028 0.000 1.009 159 F HN -0.011 nan 8.300 nan 0.000 0.485 160 K N -0.646 119.809 120.400 0.092 0.000 2.417 160 K HA 0.376 4.688 4.320 -0.013 0.000 0.196 160 K C 0.050 176.648 176.600 -0.004 0.000 1.023 160 K CA 0.515 56.811 56.287 0.016 0.000 1.122 160 K CB 0.214 32.773 32.500 0.099 0.000 0.850 160 K HN 0.175 nan 8.250 nan 0.000 0.521 161 A N 1.035 123.859 122.820 0.006 0.000 3.448 161 A HA 0.179 4.492 4.320 -0.013 0.000 0.232 161 A C 0.316 177.930 177.584 0.049 0.000 1.018 161 A CA -0.517 51.559 52.037 0.066 0.000 0.996 161 A CB 0.165 19.290 19.000 0.209 0.000 1.283 161 A HN 0.051 nan 8.150 nan 0.000 0.586 162 K N 0.663 121.036 120.400 -0.045 0.000 2.209 162 K HA -0.179 4.133 4.320 -0.013 0.000 0.204 162 K C 2.094 178.666 176.600 -0.047 0.000 1.048 162 K CA 1.508 57.769 56.287 -0.043 0.000 0.940 162 K CB 0.109 32.550 32.500 -0.097 0.000 0.729 162 K HN 0.819 nan 8.250 nan 0.000 0.451 163 Q N 0.157 119.874 119.800 -0.139 0.000 2.364 163 Q HA -0.191 4.142 4.340 -0.013 0.000 0.209 163 Q C 0.717 176.554 176.000 -0.270 0.000 0.977 163 Q CA 1.563 57.226 55.803 -0.233 0.000 0.885 163 Q CB -0.316 28.210 28.738 -0.353 0.000 0.941 163 Q HN 0.536 nan 8.270 nan 0.000 0.464 164 Y N 0.251 120.544 120.300 -0.012 0.000 2.468 164 Y HA 0.358 4.901 4.550 -0.012 0.000 0.268 164 Y C 2.391 178.330 175.900 0.064 0.000 1.177 164 Y CA -0.022 58.084 58.100 0.009 0.000 1.265 164 Y CB 0.090 38.535 38.460 -0.025 0.000 1.103 164 Y HN 0.216 nan 8.280 nan 0.000 0.522 165 A N 0.300 123.223 122.820 0.172 0.000 1.881 165 A HA -0.302 4.011 4.320 -0.013 0.000 0.219 165 A C 2.293 180.000 177.584 0.206 0.000 1.215 165 A CA 2.854 55.007 52.037 0.193 0.000 0.648 165 A CB -1.223 17.859 19.000 0.136 0.000 0.832 165 A HN 0.379 nan 8.150 nan 0.000 0.455 166 T N -0.741 113.898 114.554 0.141 0.000 2.708 166 T HA -0.111 4.232 4.350 -0.013 0.000 0.266 166 T C 2.063 176.834 174.700 0.118 0.000 1.037 166 T CA 1.939 64.106 62.100 0.111 0.000 1.146 166 T CB -0.589 68.322 68.868 0.071 0.000 0.865 166 T HN 0.599 nan 8.240 nan 0.000 0.435 167 T N 0.856 115.500 114.554 0.150 0.000 2.684 167 T HA -0.124 4.218 4.350 -0.013 0.000 0.267 167 T C 1.571 176.360 174.700 0.149 0.000 1.036 167 T CA 1.475 63.665 62.100 0.150 0.000 1.148 167 T CB -0.529 68.463 68.868 0.206 0.000 0.863 167 T HN 0.506 nan 8.240 nan 0.000 0.436 168 Y N 1.329 121.673 120.300 0.073 0.000 2.070 168 Y HA -0.150 4.392 4.550 -0.013 0.000 0.280 168 Y C 2.171 178.046 175.900 -0.041 0.000 1.148 168 Y CA 1.285 59.400 58.100 0.026 0.000 1.125 168 Y CB -0.417 38.023 38.460 -0.035 0.000 0.975 168 Y HN 0.119 nan 8.280 nan 0.000 0.492 169 I N 0.708 121.269 120.570 -0.015 0.000 2.248 169 I HA -0.388 3.775 4.170 -0.013 0.000 0.248 169 I C 1.690 177.740 176.117 -0.111 0.000 1.107 169 I CA 1.590 62.836 61.300 -0.091 0.000 1.373 169 I CB -0.467 37.597 38.000 0.107 0.000 1.055 169 I HN 0.380 nan 8.210 nan 0.000 0.418 170 N N 0.786 119.456 118.700 -0.049 0.000 2.142 170 N HA -0.098 4.635 4.740 -0.013 0.000 0.186 170 N C 1.818 177.273 175.510 -0.092 0.000 1.023 170 N CA 1.262 54.287 53.050 -0.041 0.000 0.852 170 N CB -0.280 38.208 38.487 0.001 0.000 0.998 170 N HN 0.320 nan 8.380 nan 0.000 0.424 171 I N -0.138 120.344 120.570 -0.147 0.000 2.179 171 I HA -0.209 3.954 4.170 -0.013 0.000 0.242 171 I C 1.943 177.890 176.117 -0.285 0.000 1.088 171 I CA 0.675 61.846 61.300 -0.215 0.000 1.357 171 I CB -0.237 37.624 38.000 -0.232 0.000 1.051 171 I HN -0.061 nan 8.210 nan 0.000 0.409 172 V N 1.119 120.785 119.914 -0.414 0.000 2.287 172 V HA -0.277 3.836 4.120 -0.013 0.000 0.248 172 V C 2.610 178.672 176.094 -0.053 0.000 1.053 172 V CA 2.312 64.368 62.300 -0.406 0.000 1.027 172 V CB -1.503 29.874 31.823 -0.743 0.000 0.646 172 V HN 0.599 nan 8.190 nan 0.000 0.447 173 G N -0.076 108.690 108.800 -0.057 0.000 2.553 173 G HA2 -0.323 3.630 3.960 -0.013 0.000 0.218 173 G HA3 -0.323 3.630 3.960 -0.013 0.000 0.218 173 G C 1.609 176.580 174.900 0.120 0.000 1.195 173 G CA 1.273 46.415 45.100 0.069 0.000 0.779 173 G HN 0.501 nan 8.290 nan 0.000 0.577 174 K N -0.082 120.336 120.400 0.029 0.000 2.063 174 K HA 0.020 4.332 4.320 -0.013 0.000 0.208 174 K C 2.572 179.183 176.600 0.018 0.000 1.048 174 K CA 0.951 57.242 56.287 0.006 0.000 0.928 174 K CB -0.296 32.174 32.500 -0.050 0.000 0.713 174 K HN 0.296 nan 8.250 nan 0.000 0.442 175 L N -0.322 120.927 121.223 0.043 0.000 2.072 175 L HA -0.105 4.227 4.340 -0.013 0.000 0.205 175 L C 2.313 179.243 176.870 0.099 0.000 1.079 175 L CA 0.794 55.656 54.840 0.037 0.000 0.752 175 L CB -0.339 41.746 42.059 0.043 0.000 0.906 175 L HN 0.089 nan 8.230 nan 0.000 0.436 176 F N 1.381 121.433 119.950 0.170 0.000 2.154 176 F HA -0.282 4.237 4.527 -0.013 0.000 0.301 176 F C 2.037 177.849 175.800 0.020 0.000 1.087 176 F CA 1.826 59.894 58.000 0.114 0.000 1.274 176 F CB -0.221 38.950 39.000 0.285 0.000 1.009 176 F HN 0.199 nan 8.300 nan 0.000 0.485 177 N N -0.389 118.310 118.700 -0.001 0.000 2.515 177 N HA -0.088 4.644 4.740 -0.013 0.000 0.185 177 N C 0.494 175.928 175.510 -0.126 0.000 1.109 177 N CA 0.344 53.346 53.050 -0.080 0.000 0.903 177 N CB 0.001 38.492 38.487 0.007 0.000 0.969 177 N HN 0.308 nan 8.380 nan 0.000 0.450 178 E N 0.018 120.139 120.200 -0.132 0.000 2.419 178 E HA 0.140 4.482 4.350 -0.013 0.000 0.190 178 E C 0.205 176.696 176.600 -0.181 0.000 1.040 178 E CA -0.148 56.171 56.400 -0.136 0.000 0.900 178 E CB -0.335 29.300 29.700 -0.109 0.000 1.054 178 E HN 0.250 nan 8.360 nan 0.000 0.462 179 C N 0.438 119.575 119.300 -0.272 0.000 4.549 179 C HA -0.106 4.347 4.460 -0.013 0.000 0.290 179 C C 1.093 175.925 174.990 -0.264 0.000 1.328 179 C CA 0.027 58.868 59.018 -0.296 0.000 2.002 179 C CB -2.692 24.927 27.740 -0.202 0.000 1.238 179 C HN 0.555 nan 8.230 nan 0.000 0.780 180 A N 0.021 122.663 122.820 -0.296 0.000 2.302 180 A HA 0.683 4.995 4.320 -0.013 0.000 0.285 180 A C -0.041 177.281 177.584 -0.437 0.000 1.105 180 A CA 0.273 52.112 52.037 -0.330 0.000 0.816 180 A CB 0.645 19.443 19.000 -0.337 0.000 1.067 180 A HN 0.510 nan 8.150 nan 0.000 0.489 181 D N -0.708 119.448 120.400 -0.405 0.000 2.414 181 D HA 0.712 5.344 4.640 -0.013 0.000 0.241 181 D C -1.256 174.717 176.300 -0.545 0.000 1.008 181 D CA -0.273 53.505 54.000 -0.371 0.000 1.001 181 D CB 0.986 41.758 40.800 -0.046 0.000 1.277 181 D HN 0.265 nan 8.370 nan 0.000 0.538 182 F N 0.388 120.453 119.950 0.193 0.000 2.522 182 F HA 0.575 5.094 4.527 -0.013 0.000 0.324 182 F C 0.654 176.533 175.800 0.131 0.000 1.077 182 F CA -1.012 57.090 58.000 0.169 0.000 0.944 182 F CB 1.494 40.600 39.000 0.177 0.000 1.175 182 F HN -0.137 nan 8.300 nan 0.000 0.468 183 R N 1.569 122.254 120.500 0.309 0.000 2.589 183 R HA 0.807 5.139 4.340 -0.013 0.000 0.293 183 R C -1.171 175.249 176.300 0.201 0.000 0.963 183 R CA -1.217 55.011 56.100 0.213 0.000 0.905 183 R CB 1.806 32.201 30.300 0.159 0.000 1.144 183 R HN 0.744 nan 8.270 nan 0.000 0.459 184 A N 0.919 123.830 122.820 0.151 0.000 2.410 184 A HA 0.354 4.666 4.320 -0.013 0.000 0.289 184 A C 0.623 178.253 177.584 0.077 0.000 1.200 184 A CA -0.505 51.612 52.037 0.133 0.000 0.751 184 A CB 0.699 19.807 19.000 0.179 0.000 1.161 184 A HN 0.784 nan 8.150 nan 0.000 0.459 185 T N -1.402 113.193 114.554 0.069 0.000 2.990 185 T HA 0.426 4.769 4.350 -0.013 0.000 0.250 185 T C 1.359 176.133 174.700 0.123 0.000 1.041 185 T CA 1.095 63.200 62.100 0.009 0.000 1.010 185 T CB 0.155 68.974 68.868 -0.082 0.000 1.003 185 T HN 2.294 nan 8.240 nan 0.000 0.499 186 G N 0.491 109.369 108.800 0.130 0.000 2.141 186 G HA2 -0.171 3.782 3.960 -0.013 0.000 0.242 186 G HA3 -0.171 3.782 3.960 -0.013 0.000 0.242 186 G C 0.117 175.107 174.900 0.149 0.000 0.982 186 G CA 0.200 45.379 45.100 0.131 0.000 0.662 186 G HN 1.137 nan 8.290 nan 0.000 0.527 187 S N -0.525 115.257 115.700 0.136 0.000 2.461 187 S HA 0.705 5.168 4.470 -0.013 0.000 0.216 187 S C 1.216 175.797 174.600 -0.032 0.000 1.201 187 S CA 0.687 58.912 58.200 0.041 0.000 1.171 187 S CB 0.525 63.674 63.200 -0.085 0.000 1.169 187 S HN 1.622 nan 8.310 nan 0.000 0.456 188 A N 3.934 126.757 122.820 0.006 0.000 1.940 188 A HA 0.122 4.435 4.320 -0.013 0.000 0.219 188 A C 2.288 179.713 177.584 -0.265 0.000 1.176 188 A CA 1.938 53.919 52.037 -0.093 0.000 0.631 188 A CB -0.957 18.101 19.000 0.096 0.000 0.814 188 A HN 1.179 nan 8.150 nan 0.000 0.446 189 A N -0.345 122.381 122.820 -0.157 0.000 1.898 189 A HA -0.014 4.298 4.320 -0.013 0.000 0.216 189 A C 2.165 179.559 177.584 -0.315 0.000 1.181 189 A CA 1.402 53.330 52.037 -0.182 0.000 0.620 189 A CB -0.571 18.378 19.000 -0.085 0.000 0.819 189 A HN 0.465 nan 8.150 nan 0.000 0.442 190 L N -0.322 120.680 121.223 -0.369 0.000 2.083 190 L HA -0.214 4.118 4.340 -0.013 0.000 0.209 190 L C 2.077 178.544 176.870 -0.672 0.000 1.083 190 L CA 1.484 55.974 54.840 -0.584 0.000 0.752 190 L CB -0.664 40.971 42.059 -0.705 0.000 0.899 190 L HN 0.366 nan 8.230 nan 0.000 0.433 191 D N 0.093 120.199 120.400 -0.491 0.000 2.123 191 D HA -0.188 4.444 4.640 -0.013 0.000 0.196 191 D C 2.345 178.387 176.300 -0.429 0.000 0.992 191 D CA 1.250 54.994 54.000 -0.425 0.000 0.833 191 D CB -0.222 40.359 40.800 -0.365 0.000 0.954 191 D HN 0.299 nan 8.370 nan 0.000 0.455 192 L N 0.709 121.600 121.223 -0.553 0.000 2.056 192 L HA -0.109 4.223 4.340 -0.013 0.000 0.207 192 L C 2.587 179.307 176.870 -0.249 0.000 1.078 192 L CA 1.000 55.600 54.840 -0.399 0.000 0.749 192 L CB -0.430 41.418 42.059 -0.352 0.000 0.901 192 L HN -0.030 nan 8.230 nan 0.000 0.433 193 A N -0.622 121.985 122.820 -0.355 0.000 1.940 193 A HA -0.253 4.060 4.320 -0.013 0.000 0.219 193 A C 2.112 179.606 177.584 -0.149 0.000 1.176 193 A CA 1.560 53.310 52.037 -0.477 0.000 0.631 193 A CB -0.906 17.331 19.000 -1.272 0.000 0.814 193 A HN 0.469 nan 8.150 nan 0.000 0.446 194 Y N -0.939 119.194 120.300 -0.279 0.000 2.314 194 Y HA -0.125 4.417 4.550 -0.014 0.000 0.293 194 Y C 2.536 178.425 175.900 -0.018 0.000 1.129 194 Y CA 0.413 58.465 58.100 -0.080 0.000 1.201 194 Y CB -0.011 38.432 38.460 -0.028 0.000 0.999 194 Y HN 0.141 nan 8.280 nan 0.000 0.541 195 V N 0.170 120.155 119.914 0.118 0.000 2.255 195 V HA -0.391 3.722 4.120 -0.013 0.000 0.247 195 V C 2.538 178.673 176.094 0.068 0.000 1.051 195 V CA 1.929 64.278 62.300 0.082 0.000 1.018 195 V CB -1.211 30.643 31.823 0.051 0.000 0.641 195 V HN 0.480 nan 8.190 nan 0.000 0.445 196 A N -0.186 122.666 122.820 0.053 0.000 1.940 196 A HA -0.081 4.231 4.320 -0.013 0.000 0.219 196 A C 2.158 179.806 177.584 0.108 0.000 1.176 196 A CA 2.048 54.130 52.037 0.074 0.000 0.631 196 A CB -0.598 18.449 19.000 0.078 0.000 0.814 196 A HN 0.657 nan 8.150 nan 0.000 0.446 197 A N -1.923 120.981 122.820 0.140 0.000 2.307 197 A HA 0.436 4.748 4.320 -0.013 0.000 0.218 197 A C 1.794 179.420 177.584 0.070 0.000 1.228 197 A CA 1.077 53.199 52.037 0.142 0.000 0.857 197 A CB -1.008 18.133 19.000 0.235 0.000 0.897 197 A HN 1.846 nan 8.150 nan 0.000 0.495 198 G N 0.080 108.918 108.800 0.063 0.000 2.196 198 G HA2 -0.379 3.573 3.960 -0.013 0.000 0.268 198 G HA3 -0.379 3.573 3.960 -0.013 0.000 0.268 198 G C 1.158 176.072 174.900 0.024 0.000 0.975 198 G CA 0.922 46.047 45.100 0.041 0.000 0.648 198 G HN 0.591 nan 8.290 nan 0.000 0.538 199 R N -0.392 120.109 120.500 0.002 0.000 2.152 199 R HA 0.197 4.529 4.340 -0.013 0.000 0.232 199 R C 1.517 177.844 176.300 0.045 0.000 1.117 199 R CA 1.575 57.644 56.100 -0.052 0.000 0.981 199 R CB -0.129 29.993 30.300 -0.297 0.000 0.870 199 R HN 0.920 nan 8.270 nan 0.000 0.451 200 V N -3.612 116.369 119.914 0.111 0.000 3.074 200 V HA 0.300 4.413 4.120 -0.013 0.000 0.314 200 V C -0.138 176.017 176.094 0.102 0.000 1.117 200 V CA -0.933 61.443 62.300 0.126 0.000 1.014 200 V CB 2.459 34.396 31.823 0.190 0.000 1.057 200 V HN -0.111 nan 8.190 nan 0.000 0.438 201 D N 1.126 121.580 120.400 0.090 0.000 2.366 201 D HA 0.372 5.005 4.640 -0.013 0.000 0.205 201 D C 0.679 177.033 176.300 0.090 0.000 1.022 201 D CA 1.483 55.524 54.000 0.067 0.000 0.868 201 D CB 1.420 42.239 40.800 0.033 0.000 0.953 201 D HN 1.022 nan 8.370 nan 0.000 0.514 202 G N 0.233 109.119 108.800 0.143 0.000 2.495 202 G HA2 0.428 4.381 3.960 -0.013 0.000 0.294 202 G HA3 0.428 4.381 3.960 -0.013 0.000 0.294 202 G C -2.243 172.843 174.900 0.310 0.000 1.397 202 G CA -0.780 44.430 45.100 0.183 0.000 0.790 202 G HN 0.013 nan 8.290 nan 0.000 0.486 203 F N 0.409 120.442 119.950 0.138 0.000 2.615 203 F HA 0.798 5.316 4.527 -0.014 0.000 0.312 203 F C -1.847 174.072 175.800 0.199 0.000 1.119 203 F CA -1.811 56.264 58.000 0.125 0.000 0.979 203 F CB 1.900 40.923 39.000 0.038 0.000 1.266 203 F HN 0.748 nan 8.300 nan 0.000 0.444 204 F N 3.411 122.851 119.950 -0.850 0.000 2.605 204 F HA 0.753 5.272 4.527 -0.014 0.000 0.320 204 F C -1.399 173.975 175.800 -0.709 0.000 1.159 204 F CA -0.570 57.036 58.000 -0.656 0.000 0.999 204 F CB 1.570 40.298 39.000 -0.453 0.000 1.258 204 F HN 0.657 nan 8.300 nan 0.000 0.464 205 E N 3.680 123.575 120.200 -0.507 0.000 2.413 205 E HA 0.625 4.968 4.350 -0.013 0.000 0.277 205 E C -1.806 174.747 176.600 -0.078 0.000 0.958 205 E CA -0.970 55.250 56.400 -0.300 0.000 0.779 205 E CB 2.843 32.304 29.700 -0.399 0.000 1.278 205 E HN 0.804 nan 8.360 nan 0.000 0.456 206 I N 1.856 122.288 120.570 -0.231 0.000 2.392 206 I HA 0.408 4.570 4.170 -0.013 0.000 0.295 206 I C 0.838 176.785 176.117 -0.282 0.000 0.985 206 I CA 0.300 61.320 61.300 -0.466 0.000 1.221 206 I CB 1.644 39.321 38.000 -0.538 0.000 1.366 206 I HN 0.887 nan 8.210 nan 0.000 0.467 207 G N 5.539 114.175 108.800 -0.273 0.000 2.182 207 G HA2 -0.206 3.746 3.960 -0.013 0.000 0.248 207 G HA3 -0.206 3.746 3.960 -0.013 0.000 0.248 207 G C -0.038 174.840 174.900 -0.037 0.000 1.042 207 G CA -0.498 44.519 45.100 -0.138 0.000 0.775 207 G HN 0.445 nan 8.290 nan 0.000 0.501 208 L N -0.659 120.561 121.223 -0.005 0.000 2.452 208 L HA 0.489 4.821 4.340 -0.013 0.000 0.267 208 L C 1.239 178.204 176.870 0.159 0.000 1.188 208 L CA -0.508 54.413 54.840 0.135 0.000 0.821 208 L CB 0.482 42.699 42.059 0.262 0.000 1.102 208 L HN 0.162 nan 8.230 nan 0.000 0.470 209 R N 2.293 122.787 120.500 -0.010 0.000 2.459 209 R HA 0.224 4.557 4.340 -0.013 0.000 0.281 209 R C -1.688 174.205 176.300 -0.678 0.000 1.050 209 R CA -1.432 54.404 56.100 -0.440 0.000 1.055 209 R CB 0.217 30.008 30.300 -0.848 0.000 1.045 209 R HN 0.283 nan 8.270 nan 0.000 0.495 210 P HA -0.141 nan 4.420 nan 0.000 0.220 210 P C 0.156 176.914 177.300 -0.904 0.000 1.148 210 P CA 0.984 63.332 63.100 -1.252 0.000 0.803 210 P CB 0.021 31.320 31.700 -0.667 0.000 0.782 211 W N -0.452 120.657 121.300 -0.319 0.000 2.465 211 W HA 0.020 4.672 4.660 -0.013 0.000 0.268 211 W C 0.988 177.402 176.519 -0.175 0.000 1.242 211 W CA 0.669 57.892 57.345 -0.203 0.000 1.248 211 W CB -1.793 27.609 29.460 -0.097 0.000 1.118 211 W HN -0.108 nan 8.180 nan 0.000 0.587 212 D N 0.273 120.655 120.400 -0.031 0.000 2.333 212 D HA -0.009 4.624 4.640 -0.013 0.000 0.208 212 D C 1.477 177.812 176.300 0.058 0.000 0.984 212 D CA 0.881 54.928 54.000 0.079 0.000 0.873 212 D CB -0.393 40.500 40.800 0.155 0.000 0.935 212 D HN 0.458 nan 8.370 nan 0.000 0.521 213 F N -1.344 118.605 119.950 -0.000 0.000 2.728 213 F HA 0.564 5.081 4.527 -0.017 0.000 0.314 213 F C 1.909 177.712 175.800 0.005 0.000 1.094 213 F CA -0.391 57.599 58.000 -0.016 0.000 1.217 213 F CB -0.200 38.801 39.000 0.002 0.000 1.056 213 F HN -0.158 nan 8.300 nan 0.000 0.577 214 A N 1.515 124.193 122.820 -0.238 0.000 1.908 214 A HA 0.039 4.351 4.320 -0.013 0.000 0.218 214 A C 2.423 180.008 177.584 0.002 0.000 1.181 214 A CA 2.122 54.097 52.037 -0.102 0.000 0.627 214 A CB -1.231 17.673 19.000 -0.160 0.000 0.818 214 A HN 0.518 nan 8.150 nan 0.000 0.445 215 A N -0.734 122.086 122.820 -0.001 0.000 1.874 215 A HA 0.262 4.574 4.320 -0.013 0.000 0.214 215 A C 2.454 180.047 177.584 0.014 0.000 1.189 215 A CA 1.607 53.651 52.037 0.011 0.000 0.615 215 A CB -1.441 17.572 19.000 0.021 0.000 0.830 215 A HN 0.749 nan 8.150 nan 0.000 0.443 216 G N -0.233 108.567 108.800 -0.001 0.000 2.469 216 G HA2 -0.319 3.634 3.960 -0.013 0.000 0.219 216 G HA3 -0.319 3.634 3.960 -0.013 0.000 0.219 216 G C 1.503 176.396 174.900 -0.012 0.000 1.150 216 G CA 1.221 46.295 45.100 -0.043 0.000 0.763 216 G HN 0.577 nan 8.290 nan 0.000 0.561 217 E N 0.019 120.254 120.200 0.057 0.000 2.106 217 E HA -0.090 4.252 4.350 -0.013 0.000 0.192 217 E C 2.440 179.070 176.600 0.048 0.000 0.984 217 E CA 0.834 57.268 56.400 0.057 0.000 0.806 217 E CB -0.168 29.630 29.700 0.163 0.000 0.750 217 E HN 0.385 nan 8.360 nan 0.000 0.458 218 L N 0.894 122.151 121.223 0.056 0.000 2.109 218 L HA -0.072 4.261 4.340 -0.013 0.000 0.207 218 L C 2.407 179.300 176.870 0.038 0.000 1.086 218 L CA 1.000 55.869 54.840 0.049 0.000 0.760 218 L CB -0.377 41.705 42.059 0.038 0.000 0.910 218 L HN 0.127 nan 8.230 nan 0.000 0.437 219 L N -1.442 119.800 121.223 0.031 0.000 1.997 219 L HA -0.315 4.018 4.340 -0.013 0.000 0.216 219 L C 2.444 179.335 176.870 0.036 0.000 1.074 219 L CA 1.694 56.558 54.840 0.039 0.000 0.763 219 L CB -1.006 41.065 42.059 0.020 0.000 0.890 219 L HN 0.152 nan 8.230 nan 0.000 0.434 220 V N -0.368 119.555 119.914 0.016 0.000 2.295 220 V HA -0.261 3.852 4.120 -0.013 0.000 0.246 220 V C 2.572 178.683 176.094 0.028 0.000 1.049 220 V CA 1.773 64.082 62.300 0.016 0.000 1.024 220 V CB -0.631 31.189 31.823 -0.005 0.000 0.648 220 V HN 0.417 nan 8.190 nan 0.000 0.447 221 R N -0.308 120.211 120.500 0.032 0.000 2.148 221 R HA -0.080 4.252 4.340 -0.013 0.000 0.227 221 R C 2.059 178.385 176.300 0.045 0.000 1.103 221 R CA 0.860 56.985 56.100 0.042 0.000 0.983 221 R CB -0.134 30.201 30.300 0.058 0.000 0.874 221 R HN 0.472 nan 8.270 nan 0.000 0.451 222 E N -0.010 120.217 120.200 0.045 0.000 2.442 222 E HA 0.039 4.381 4.350 -0.013 0.000 0.195 222 E C 0.660 177.289 176.600 0.049 0.000 1.030 222 E CA 0.308 56.736 56.400 0.047 0.000 0.869 222 E CB 0.714 30.442 29.700 0.047 0.000 0.857 222 E HN 0.215 nan 8.360 nan 0.000 0.505 223 A N -0.081 122.769 122.820 0.051 0.000 2.610 223 A HA 0.472 4.784 4.320 -0.013 0.000 0.286 223 A C 1.274 178.884 177.584 0.043 0.000 1.306 223 A CA 0.402 52.471 52.037 0.053 0.000 0.942 223 A CB -0.195 18.845 19.000 0.066 0.000 1.112 223 A HN 0.133 nan 8.150 nan 0.000 0.527 224 G N -1.459 107.364 108.800 0.038 0.000 2.143 224 G HA2 -0.053 3.899 3.960 -0.013 0.000 0.248 224 G HA3 -0.053 3.899 3.960 -0.013 0.000 0.248 224 G C 0.687 175.604 174.900 0.029 0.000 0.991 224 G CA 0.429 45.548 45.100 0.032 0.000 0.689 224 G HN 1.384 nan 8.290 nan 0.000 0.522 225 G N -0.649 108.169 108.800 0.029 0.000 2.642 225 G HA2 0.932 4.885 3.960 -0.013 0.000 0.291 225 G HA3 0.932 4.885 3.960 -0.013 0.000 0.291 225 G C -0.076 174.835 174.900 0.018 0.000 1.345 225 G CA -0.529 44.585 45.100 0.022 0.000 1.043 225 G HN 1.408 nan 8.290 nan 0.000 0.528 226 I N -2.735 117.839 120.570 0.006 0.000 2.969 226 I HA 0.800 4.963 4.170 -0.013 0.000 0.307 226 I C -0.842 175.242 176.117 -0.054 0.000 1.149 226 I CA -1.367 59.931 61.300 -0.003 0.000 1.008 226 I CB 2.324 40.331 38.000 0.011 0.000 1.232 226 I HN 0.572 nan 8.210 nan 0.000 0.435 227 V N 2.051 121.895 119.914 -0.117 0.000 2.656 227 V HA 0.924 5.036 4.120 -0.013 0.000 0.307 227 V C -0.442 175.421 176.094 -0.384 0.000 1.051 227 V CA 0.394 62.516 62.300 -0.297 0.000 0.893 227 V CB 1.578 33.131 31.823 -0.449 0.000 0.999 227 V HN 1.236 nan 8.190 nan 0.000 0.426 228 S N 3.138 118.640 115.700 -0.330 0.000 2.685 228 S HA 0.561 5.023 4.470 -0.013 0.000 0.282 228 S C -0.763 173.820 174.600 -0.027 0.000 1.159 228 S CA -0.675 57.469 58.200 -0.094 0.000 0.833 228 S CB 1.827 65.026 63.200 -0.002 0.000 1.151 228 S HN 0.986 nan 8.310 nan 0.000 0.485 229 D N -0.193 120.312 120.400 0.175 0.000 2.361 229 D HA 0.255 4.888 4.640 -0.013 0.000 0.239 229 D C 0.866 177.295 176.300 0.214 0.000 1.200 229 D CA -0.378 53.740 54.000 0.197 0.000 0.915 229 D CB 0.170 41.066 40.800 0.160 0.000 1.170 229 D HN 0.552 nan 8.370 nan 0.000 0.444 230 F N -0.474 119.452 119.950 -0.040 0.000 2.333 230 F HA -0.169 4.349 4.527 -0.015 0.000 0.300 230 F C 2.219 177.997 175.800 -0.037 0.000 1.083 230 F CA 1.116 59.087 58.000 -0.050 0.000 1.395 230 F CB 0.164 39.126 39.000 -0.064 0.000 1.056 230 F HN 0.358 nan 8.300 nan 0.000 0.529 231 T N -3.419 111.227 114.554 0.152 0.000 3.163 231 T HA 0.446 4.788 4.350 -0.013 0.000 0.252 231 T C 1.460 176.192 174.700 0.055 0.000 1.056 231 T CA 0.418 62.566 62.100 0.080 0.000 0.947 231 T CB 0.432 69.340 68.868 0.068 0.000 1.016 231 T HN 0.404 nan 8.240 nan 0.000 0.554 232 G N 0.306 109.139 108.800 0.056 0.000 2.213 232 G HA2 -0.093 3.859 3.960 -0.013 0.000 0.236 232 G HA3 -0.093 3.859 3.960 -0.013 0.000 0.236 232 G C 0.513 175.460 174.900 0.079 0.000 0.991 232 G CA -0.249 44.879 45.100 0.046 0.000 0.629 232 G HN 1.000 nan 8.290 nan 0.000 0.517 233 G N -1.387 107.473 108.800 0.100 0.000 2.588 233 G HA2 0.471 4.424 3.960 -0.013 0.000 0.281 233 G HA3 0.471 4.424 3.960 -0.013 0.000 0.281 233 G C 0.132 175.151 174.900 0.197 0.000 1.236 233 G CA 0.253 45.428 45.100 0.125 0.000 0.969 233 G HN 0.593 nan 8.290 nan 0.000 0.504 234 H N -1.025 118.092 119.070 0.080 0.000 2.537 234 H HA 0.166 4.720 4.556 -0.002 0.000 0.295 234 H C 1.516 176.718 175.328 -0.210 0.000 1.054 234 H CA -0.140 55.928 56.048 0.033 0.000 1.156 234 H CB -0.117 29.652 29.762 0.012 0.000 1.468 234 H HN 0.428 nan 8.280 nan 0.000 0.551 235 N N -0.377 118.309 118.700 -0.024 0.000 2.434 235 N HA -0.077 4.656 4.740 -0.013 0.000 0.196 235 N C 0.646 176.068 175.510 -0.148 0.000 1.183 235 N CA 0.272 53.273 53.050 -0.083 0.000 0.849 235 N CB 0.000 38.486 38.487 -0.002 0.000 0.992 235 N HN 0.551 nan 8.380 nan 0.000 0.460 236 Y N -2.245 118.004 120.300 -0.085 0.000 2.395 236 Y HA 0.068 4.610 4.550 -0.014 0.000 0.293 236 Y C 2.156 177.975 175.900 -0.135 0.000 1.123 236 Y CA 0.229 58.231 58.100 -0.164 0.000 1.227 236 Y CB -0.508 37.801 38.460 -0.251 0.000 1.012 236 Y HN 0.049 nan 8.280 nan 0.000 0.552 237 M N 1.167 120.620 119.600 -0.246 0.000 2.080 237 M HA -0.141 4.331 4.480 -0.013 0.000 0.260 237 M C 1.784 178.139 176.300 0.093 0.000 1.068 237 M CA 1.763 57.123 55.300 0.099 0.000 1.109 237 M CB -0.708 31.892 32.600 -0.001 0.000 1.342 237 M HN 0.429 nan 8.290 nan 0.000 0.405 238 L N -0.698 120.520 121.223 -0.007 0.000 2.056 238 L HA -0.178 4.154 4.340 -0.013 0.000 0.207 238 L C 2.444 179.312 176.870 -0.005 0.000 1.078 238 L CA 2.072 56.910 54.840 -0.004 0.000 0.749 238 L CB -1.214 40.834 42.059 -0.019 0.000 0.901 238 L HN 0.576 nan 8.230 nan 0.000 0.433 239 T N -3.923 110.617 114.554 -0.024 0.000 2.852 239 T HA 0.045 4.387 4.350 -0.013 0.000 0.256 239 T C 1.533 176.188 174.700 -0.076 0.000 1.038 239 T CA 0.813 62.876 62.100 -0.061 0.000 1.141 239 T CB -0.089 68.722 68.868 -0.095 0.000 0.869 239 T HN 0.445 nan 8.240 nan 0.000 0.439 240 G N 1.834 110.585 108.800 -0.080 0.000 2.136 240 G HA2 -0.210 3.742 3.960 -0.013 0.000 0.242 240 G HA3 -0.210 3.742 3.960 -0.013 0.000 0.242 240 G C -0.206 174.548 174.900 -0.244 0.000 0.989 240 G CA -0.065 44.947 45.100 -0.148 0.000 0.682 240 G HN 0.627 nan 8.290 nan 0.000 0.522 241 N N 0.761 119.315 118.700 -0.244 0.000 2.462 241 N HA 0.538 5.271 4.740 -0.013 0.000 0.242 241 N C -0.039 175.462 175.510 -0.016 0.000 1.010 241 N CA -0.001 52.840 53.050 -0.347 0.000 0.939 241 N CB 0.816 38.969 38.487 -0.556 0.000 1.127 241 N HN 0.288 nan 8.380 nan 0.000 0.509 242 I N 2.084 122.726 120.570 0.119 0.000 2.465 242 I HA 0.396 4.559 4.170 -0.013 0.000 0.291 242 I C -0.448 175.754 176.117 0.143 0.000 1.014 242 I CA -0.845 60.471 61.300 0.026 0.000 1.093 242 I CB 2.133 40.090 38.000 -0.073 0.000 1.267 242 I HN -0.049 nan 8.210 nan 0.000 0.431 243 V N 5.066 124.984 119.914 0.006 0.000 2.531 243 V HA 0.813 4.925 4.120 -0.013 0.000 0.301 243 V C -0.060 176.021 176.094 -0.022 0.000 1.034 243 V CA -0.411 61.859 62.300 -0.049 0.000 0.865 243 V CB 1.797 33.518 31.823 -0.170 0.000 0.995 243 V HN 0.896 nan 8.190 nan 0.000 0.424 244 A N 3.217 126.090 122.820 0.088 0.000 2.515 244 A HA 1.082 5.395 4.320 -0.013 0.000 0.296 244 A C -0.044 177.590 177.584 0.084 0.000 1.094 244 A CA -0.096 51.983 52.037 0.070 0.000 0.718 244 A CB 2.131 21.196 19.000 0.109 0.000 1.307 244 A HN 2.029 nan 8.150 nan 0.000 0.408 245 G N 0.441 109.267 108.800 0.043 0.000 2.361 245 G HA2 0.448 4.401 3.960 -0.013 0.000 0.331 245 G HA3 0.448 4.401 3.960 -0.013 0.000 0.331 245 G C -0.759 174.153 174.900 0.021 0.000 1.324 245 G CA -0.304 44.823 45.100 0.044 0.000 0.984 245 G HN 1.953 nan 8.290 nan 0.000 0.586 246 N N 0.142 118.854 118.700 0.020 0.000 2.340 246 N HA 0.391 5.123 4.740 -0.013 0.000 0.236 246 N C -1.286 174.225 175.510 0.002 0.000 1.296 246 N CA -0.445 52.612 53.050 0.012 0.000 0.896 246 N CB 0.467 38.961 38.487 0.011 0.000 1.127 246 N HN 0.186 nan 8.380 nan 0.000 0.442 247 P HA -0.143 nan 4.420 nan 0.000 0.216 247 P C 1.072 178.365 177.300 -0.012 0.000 1.150 247 P CA 1.655 64.753 63.100 -0.003 0.000 0.843 247 P CB 0.118 31.820 31.700 0.003 0.000 0.787 248 R N -0.759 119.734 120.500 -0.013 0.000 2.062 248 R HA -0.061 4.272 4.340 -0.013 0.000 0.231 248 R C 2.198 178.480 176.300 -0.030 0.000 1.136 248 R CA 1.237 57.325 56.100 -0.021 0.000 0.948 248 R CB -1.257 29.032 30.300 -0.018 0.000 0.845 248 R HN 0.035 nan 8.270 nan 0.000 0.430 249 V N 0.452 120.352 119.914 -0.024 0.000 2.332 249 V HA -0.240 3.872 4.120 -0.013 0.000 0.248 249 V C 2.280 178.345 176.094 -0.048 0.000 1.055 249 V CA 1.691 63.972 62.300 -0.031 0.000 1.038 249 V CB -0.315 31.502 31.823 -0.010 0.000 0.651 249 V HN 0.161 nan 8.190 nan 0.000 0.450 250 V N -0.230 119.659 119.914 -0.041 0.000 2.307 250 V HA -0.280 3.833 4.120 -0.013 0.000 0.245 250 V C 2.439 178.488 176.094 -0.076 0.000 1.045 250 V CA 2.343 64.607 62.300 -0.061 0.000 1.024 250 V CB -0.657 31.140 31.823 -0.044 0.000 0.651 250 V HN 0.557 nan 8.190 nan 0.000 0.449 251 K N 0.315 120.682 120.400 -0.054 0.000 2.044 251 K HA -0.244 4.068 4.320 -0.013 0.000 0.210 251 K C 2.167 178.724 176.600 -0.071 0.000 1.049 251 K CA 1.872 58.127 56.287 -0.053 0.000 0.927 251 K CB -0.364 32.115 32.500 -0.036 0.000 0.713 251 K HN 0.428 nan 8.250 nan 0.000 0.443 252 A N 0.984 123.760 122.820 -0.073 0.000 1.933 252 A HA -0.158 4.154 4.320 -0.013 0.000 0.218 252 A C 2.131 179.641 177.584 -0.122 0.000 1.175 252 A CA 1.670 53.655 52.037 -0.086 0.000 0.628 252 A CB -0.392 18.562 19.000 -0.076 0.000 0.814 252 A HN 0.371 nan 8.150 nan 0.000 0.444 253 M N -0.872 118.639 119.600 -0.149 0.000 2.156 253 M HA -0.009 4.463 4.480 -0.013 0.000 0.264 253 M C 2.066 178.214 176.300 -0.253 0.000 1.067 253 M CA 1.111 56.270 55.300 -0.235 0.000 1.131 253 M CB -0.341 32.095 32.600 -0.273 0.000 1.368 253 M HN 0.374 nan 8.290 nan 0.000 0.416 254 L N -0.298 120.810 121.223 -0.192 0.000 2.083 254 L HA -0.167 4.166 4.340 -0.013 0.000 0.209 254 L C 2.824 179.619 176.870 -0.125 0.000 1.083 254 L CA 1.001 55.742 54.840 -0.164 0.000 0.752 254 L CB -0.940 41.055 42.059 -0.107 0.000 0.899 254 L HN 0.297 nan 8.230 nan 0.000 0.433 255 A N 0.914 123.671 122.820 -0.105 0.000 1.896 255 A HA -0.313 3.999 4.320 -0.013 0.000 0.220 255 A C 1.874 179.400 177.584 -0.096 0.000 1.206 255 A CA 2.656 54.642 52.037 -0.085 0.000 0.647 255 A CB -0.984 17.970 19.000 -0.077 0.000 0.828 255 A HN 0.540 nan 8.150 nan 0.000 0.455 256 N N -1.122 117.498 118.700 -0.133 0.000 2.571 256 N HA 0.104 4.836 4.740 -0.013 0.000 0.189 256 N C 1.328 176.749 175.510 -0.148 0.000 1.154 256 N CA 0.883 53.849 53.050 -0.140 0.000 0.907 256 N CB -0.057 38.323 38.487 -0.179 0.000 0.977 256 N HN 0.588 nan 8.380 nan 0.000 0.449 257 M N -0.978 118.535 119.600 -0.146 0.000 2.491 257 M HA 0.166 4.638 4.480 -0.013 0.000 0.259 257 M C 1.446 177.724 176.300 -0.037 0.000 1.163 257 M CA 0.019 55.250 55.300 -0.115 0.000 1.109 257 M CB 0.368 32.855 32.600 -0.189 0.000 1.353 257 M HN 0.034 nan 8.290 nan 0.000 0.500 258 R N 1.398 121.875 120.500 -0.038 0.000 2.112 258 R HA -0.178 4.155 4.340 -0.013 0.000 0.242 258 R C 0.627 176.928 176.300 0.001 0.000 1.137 258 R CA 1.797 57.890 56.100 -0.011 0.000 0.944 258 R CB -0.982 29.308 30.300 -0.017 0.000 0.857 258 R HN 0.335 nan 8.270 nan 0.000 0.435 259 D N 0.610 121.006 120.400 -0.008 0.000 2.338 259 D HA 0.020 4.652 4.640 -0.013 0.000 0.239 259 D C 0.170 176.477 176.300 0.011 0.000 1.095 259 D CA 0.741 54.741 54.000 -0.000 0.000 0.888 259 D CB 0.034 40.828 40.800 -0.009 0.000 0.899 259 D HN 0.217 nan 8.370 nan 0.000 0.525 260 E N -0.446 119.767 120.200 0.022 0.000 2.334 260 E HA 0.300 4.642 4.350 -0.013 0.000 0.256 260 E C 1.261 177.900 176.600 0.066 0.000 0.958 260 E CA -0.890 55.537 56.400 0.045 0.000 0.821 260 E CB 1.238 30.969 29.700 0.052 0.000 1.269 260 E HN -0.081 nan 8.360 nan 0.000 0.413 261 L N 0.409 121.685 121.223 0.089 0.000 1.892 261 L HA -0.179 4.153 4.340 -0.013 0.000 0.233 261 L C 0.922 177.846 176.870 0.090 0.000 1.090 261 L CA 1.888 56.788 54.840 0.100 0.000 0.821 261 L CB -0.182 41.969 42.059 0.153 0.000 0.896 261 L HN 0.788 nan 8.230 nan 0.000 0.428 262 S N 0.000 115.742 115.700 0.069 0.000 2.498 262 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 262 S CA 0.000 58.201 58.200 0.001 0.000 1.107 262 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 262 S HN 0.000 nan 8.310 nan 0.000 0.517