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 1nh7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLRVAVPNKG ALSEPATEIL AEAGYRRRTD SKDLTVIDPV NNVEFFFLRP DATA SEQUENCE KDIAIYVGSG ELDFGITGRD LVcDSGAQVR ERLALGFGSS SFRYAAPAGR DATA SEQUENCE NWTTADLAGM RIATAYPNLV RKDLATKGIE ATVIRLDGAV EISVQLGVAD DATA SEQUENCE AIADVVGSGR TLSQHDLVAF GEPLcDSEAV LIERXXXXXX XXXEARDQLV DATA SEQUENCE ARVQGVVFGQ QYLMLDYDCP RSALKKATAI TPGLXSPTIA PLADPDWVAI DATA SEQUENCE RALVPRRDVN GIMDELAAIG AKAILASDIR FCRF 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 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 L N 3.140 124.318 121.223 -0.074 0.000 2.601 2 L HA 0.104 4.444 4.340 -0.000 0.000 0.277 2 L C 0.291 177.088 176.870 -0.123 0.000 1.219 2 L CA 1.358 56.148 54.840 -0.084 0.000 0.915 2 L CB 0.002 42.016 42.059 -0.075 0.000 1.160 2 L HN 0.575 nan 8.230 nan 0.000 0.494 3 R N 2.452 122.917 120.500 -0.058 0.000 2.255 3 R HA 0.618 4.958 4.340 -0.000 0.000 0.326 3 R C -1.055 175.257 176.300 0.019 0.000 0.986 3 R CA -0.481 55.627 56.100 0.013 0.000 0.847 3 R CB 1.387 31.743 30.300 0.093 0.000 1.111 3 R HN 0.365 nan 8.270 nan 0.000 0.452 4 V N 2.367 122.268 119.914 -0.021 0.000 2.487 4 V HA 0.598 4.718 4.120 -0.000 0.000 0.298 4 V C -0.151 176.047 176.094 0.173 0.000 1.028 4 V CA -1.032 61.308 62.300 0.066 0.000 0.860 4 V CB 1.774 33.576 31.823 -0.035 0.000 0.991 4 V HN 0.887 nan 8.190 nan 0.000 0.427 5 A N 4.569 127.476 122.820 0.146 0.000 2.306 5 A HA 0.908 5.228 4.320 -0.000 0.000 0.314 5 A C -0.628 176.951 177.584 -0.009 0.000 1.164 5 A CA -0.459 51.632 52.037 0.090 0.000 0.822 5 A CB 1.211 20.272 19.000 0.101 0.000 1.130 5 A HN 0.810 nan 8.150 nan 0.000 0.496 6 V N 2.650 122.473 119.914 -0.152 0.000 2.841 6 V HA 0.379 4.499 4.120 -0.000 0.000 0.310 6 V C -2.729 173.315 176.094 -0.085 0.000 1.090 6 V CA -1.892 60.286 62.300 -0.203 0.000 0.930 6 V CB 2.130 33.609 31.823 -0.573 0.000 1.014 6 V HN 0.761 nan 8.190 nan 0.000 0.425 7 P HA 0.092 nan 4.420 nan 0.000 0.263 7 P C 0.344 177.752 177.300 0.180 0.000 1.195 7 P CA 0.226 63.388 63.100 0.103 0.000 0.762 7 P CB 0.268 32.033 31.700 0.109 0.000 0.799 8 N N 2.851 121.681 118.700 0.216 0.000 2.354 8 N HA -0.068 4.671 4.740 -0.000 0.000 0.179 8 N C 0.266 175.878 175.510 0.169 0.000 1.021 8 N CA 0.932 54.156 53.050 0.291 0.000 0.887 8 N CB 0.182 38.819 38.487 0.249 0.000 0.974 8 N HN 0.256 nan 8.380 nan 0.000 0.437 9 K N -1.911 118.562 120.400 0.121 0.000 2.578 9 K HA 0.529 4.849 4.320 -0.000 0.000 0.287 9 K C -0.687 175.958 176.600 0.074 0.000 1.010 9 K CA -0.527 55.808 56.287 0.081 0.000 0.889 9 K CB 2.216 34.755 32.500 0.064 0.000 1.514 9 K HN 0.203 nan 8.250 nan 0.000 0.424 10 G N 0.070 108.905 108.800 0.057 0.000 2.698 10 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.225 10 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.225 10 G C 0.474 175.407 174.900 0.055 0.000 1.345 10 G CA -0.103 45.030 45.100 0.056 0.000 0.871 10 G HN 0.721 nan 8.290 nan 0.000 0.540 11 A N -1.259 121.599 122.820 0.064 0.000 2.131 11 A HA 0.209 4.529 4.320 -0.000 0.000 0.220 11 A C 2.183 179.817 177.584 0.083 0.000 1.158 11 A CA 2.515 54.592 52.037 0.065 0.000 0.665 11 A CB -0.250 18.796 19.000 0.077 0.000 0.795 11 A HN 1.117 nan 8.150 nan 0.000 0.460 12 L N -1.258 120.034 121.223 0.116 0.000 2.640 12 L HA 0.205 4.544 4.340 -0.000 0.000 0.230 12 L C 2.214 179.135 176.870 0.086 0.000 1.123 12 L CA 1.006 55.955 54.840 0.181 0.000 0.900 12 L CB -0.732 41.488 42.059 0.268 0.000 1.146 12 L HN 0.352 nan 8.230 nan 0.000 0.484 13 S N 0.011 115.737 115.700 0.044 0.000 2.336 13 S HA -0.175 4.295 4.470 -0.000 0.000 0.214 13 S C 1.991 176.566 174.600 -0.040 0.000 1.032 13 S CA 1.400 59.619 58.200 0.031 0.000 1.001 13 S CB -0.027 63.217 63.200 0.073 0.000 0.953 13 S HN 0.474 nan 8.310 nan 0.000 0.430 14 E N 1.717 121.877 120.200 -0.067 0.000 2.049 14 E HA -0.098 4.252 4.350 -0.000 0.000 0.198 14 E C -0.681 175.803 176.600 -0.195 0.000 1.007 14 E CA 2.122 58.465 56.400 -0.095 0.000 0.809 14 E CB -1.639 28.014 29.700 -0.078 0.000 0.749 14 E HN 0.409 nan 8.360 nan 0.000 0.450 15 P HA -0.039 nan 4.420 nan 0.000 0.217 15 P C 1.180 178.105 177.300 -0.625 0.000 1.150 15 P CA 2.211 64.934 63.100 -0.628 0.000 0.832 15 P CB -0.304 30.719 31.700 -1.128 0.000 0.787 16 A N -1.244 121.307 122.820 -0.448 0.000 2.014 16 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 16 A C 2.324 179.871 177.584 -0.062 0.000 1.163 16 A CA 1.876 53.857 52.037 -0.094 0.000 0.652 16 A CB -1.801 17.273 19.000 0.124 0.000 0.808 16 A HN 0.142 nan 8.150 nan 0.000 0.449 17 T N -0.902 113.610 114.554 -0.071 0.000 2.985 17 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 17 T C 1.819 176.490 174.700 -0.047 0.000 1.076 17 T CA 1.392 63.469 62.100 -0.039 0.000 1.135 17 T CB -0.073 68.813 68.868 0.030 0.000 0.890 17 T HN 0.735 nan 8.240 nan 0.000 0.480 18 E N 0.323 120.482 120.200 -0.068 0.000 2.076 18 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 18 E C 2.121 178.718 176.600 -0.004 0.000 0.979 18 E CA 0.566 56.940 56.400 -0.044 0.000 0.807 18 E CB -0.104 29.553 29.700 -0.071 0.000 0.761 18 E HN 0.461 nan 8.360 nan 0.000 0.454 19 I N 1.155 121.724 120.570 -0.002 0.000 2.127 19 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 19 I C 2.376 178.534 176.117 0.069 0.000 1.075 19 I CA 1.210 62.547 61.300 0.061 0.000 1.334 19 I CB -0.224 37.843 38.000 0.111 0.000 1.040 19 I HN 0.231 nan 8.210 nan 0.000 0.405 20 L N 0.248 121.501 121.223 0.051 0.000 2.275 20 L HA -0.146 4.193 4.340 -0.000 0.000 0.215 20 L C 2.671 179.598 176.870 0.096 0.000 1.119 20 L CA 0.909 55.820 54.840 0.120 0.000 0.790 20 L CB -0.694 41.339 42.059 -0.043 0.000 0.919 20 L HN 0.238 nan 8.230 nan 0.000 0.443 21 A N -0.462 122.372 122.820 0.022 0.000 1.898 21 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 21 A C 2.176 179.763 177.584 0.005 0.000 1.183 21 A CA 0.808 52.850 52.037 0.009 0.000 0.622 21 A CB -0.235 18.764 19.000 -0.001 0.000 0.824 21 A HN 0.250 nan 8.150 nan 0.000 0.444 22 E N 0.197 120.425 120.200 0.046 0.000 2.233 22 E HA -0.198 4.151 4.350 -0.000 0.000 0.199 22 E C 1.801 178.379 176.600 -0.037 0.000 1.004 22 E CA 1.271 57.740 56.400 0.116 0.000 0.819 22 E CB -0.384 29.440 29.700 0.206 0.000 0.738 22 E HN 0.586 nan 8.360 nan 0.000 0.478 23 A N -0.712 122.034 122.820 -0.124 0.000 2.307 23 A HA 0.390 4.710 4.320 -0.000 0.000 0.218 23 A C 1.511 178.779 177.584 -0.526 0.000 1.228 23 A CA 0.853 52.684 52.037 -0.344 0.000 0.857 23 A CB 0.117 18.980 19.000 -0.228 0.000 0.897 23 A HN 0.229 nan 8.150 nan 0.000 0.495 24 G N -1.876 106.707 108.800 -0.361 0.000 2.141 24 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 24 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 24 G C -0.146 174.550 174.900 -0.339 0.000 0.982 24 G CA 0.172 45.078 45.100 -0.323 0.000 0.662 24 G HN 0.395 nan 8.290 nan 0.000 0.527 25 Y N 1.046 121.342 120.300 -0.006 0.000 2.304 25 Y HA 0.607 5.157 4.550 -0.000 0.000 0.327 25 Y C 1.432 177.333 175.900 0.002 0.000 1.209 25 Y CA -1.063 57.070 58.100 0.054 0.000 1.299 25 Y CB 0.551 39.076 38.460 0.108 0.000 1.249 25 Y HN 0.035 nan 8.280 nan 0.000 0.519 26 R N 2.671 123.297 120.500 0.210 0.000 2.638 26 R HA 0.053 4.393 4.340 -0.000 0.000 0.268 26 R C 0.137 176.456 176.300 0.032 0.000 1.006 26 R CA 0.091 56.257 56.100 0.110 0.000 1.088 26 R CB 0.209 30.593 30.300 0.140 0.000 0.950 26 R HN 0.737 nan 8.270 nan 0.000 0.419 27 R N 2.060 122.566 120.500 0.010 0.000 2.543 27 R HA 0.200 4.540 4.340 -0.000 0.000 0.268 27 R C 0.426 176.728 176.300 0.004 0.000 1.067 27 R CA -0.673 55.423 56.100 -0.007 0.000 1.142 27 R CB 0.728 31.018 30.300 -0.016 0.000 1.110 27 R HN 0.599 nan 8.270 nan 0.000 0.549 28 R N -0.443 120.036 120.500 -0.035 0.000 2.641 28 R HA 0.056 4.396 4.340 -0.000 0.000 0.269 28 R C 0.600 176.838 176.300 -0.103 0.000 1.074 28 R CA -0.019 56.012 56.100 -0.115 0.000 1.133 28 R CB 0.394 30.456 30.300 -0.398 0.000 1.029 28 R HN 0.677 nan 8.270 nan 0.000 0.488 29 T N -2.077 112.427 114.554 -0.083 0.000 3.163 29 T HA 0.108 4.458 4.350 -0.000 0.000 0.252 29 T C -0.506 174.152 174.700 -0.070 0.000 1.056 29 T CA -0.041 62.023 62.100 -0.059 0.000 0.947 29 T CB -0.167 68.681 68.868 -0.034 0.000 1.016 29 T HN 0.743 nan 8.240 nan 0.000 0.554 30 D N -1.614 118.723 120.400 -0.106 0.000 2.648 30 D HA 0.437 5.077 4.640 -0.000 0.000 0.244 30 D C 0.298 176.504 176.300 -0.156 0.000 1.244 30 D CA -0.580 53.356 54.000 -0.106 0.000 0.772 30 D CB 1.333 42.081 40.800 -0.088 0.000 1.379 30 D HN -0.164 nan 8.370 nan 0.000 0.428 31 S N 0.006 115.629 115.700 -0.127 0.000 2.501 31 S HA 0.004 4.474 4.470 -0.000 0.000 0.220 31 S C 1.207 175.722 174.600 -0.143 0.000 0.997 31 S CA 0.238 58.349 58.200 -0.148 0.000 0.919 31 S CB 0.149 63.291 63.200 -0.096 0.000 0.778 31 S HN 0.317 nan 8.310 nan 0.000 0.523 32 K N 1.836 122.171 120.400 -0.109 0.000 2.505 32 K HA 0.177 4.497 4.320 -0.000 0.000 0.192 32 K C -0.325 176.205 176.600 -0.116 0.000 1.025 32 K CA 0.331 56.564 56.287 -0.090 0.000 1.086 32 K CB -0.232 32.234 32.500 -0.058 0.000 0.840 32 K HN 0.360 nan 8.250 nan 0.000 0.514 33 D N 0.513 120.803 120.400 -0.182 0.000 2.253 33 D HA 0.180 4.820 4.640 -0.000 0.000 0.249 33 D C 0.988 177.134 176.300 -0.258 0.000 1.049 33 D CA -0.318 53.576 54.000 -0.177 0.000 0.929 33 D CB 1.543 42.223 40.800 -0.199 0.000 1.176 33 D HN -0.089 nan 8.370 nan 0.000 0.437 34 L N 0.327 121.492 121.223 -0.096 0.000 2.959 34 L HA 0.197 4.537 4.340 -0.000 0.000 0.259 34 L C 0.663 177.721 176.870 0.314 0.000 1.185 34 L CA 0.095 54.992 54.840 0.096 0.000 0.998 34 L CB 0.791 42.947 42.059 0.162 0.000 1.337 34 L HN 0.220 nan 8.230 nan 0.000 0.555 35 T N 0.332 114.961 114.554 0.125 0.000 3.012 35 T HA 0.650 5.000 4.350 -0.000 0.000 0.330 35 T C -1.426 173.304 174.700 0.051 0.000 1.321 35 T CA -0.318 61.827 62.100 0.075 0.000 1.067 35 T CB 1.900 70.690 68.868 -0.129 0.000 1.235 35 T HN -0.193 nan 8.240 nan 0.000 0.479 36 V N 4.427 124.410 119.914 0.115 0.000 2.932 36 V HA 0.687 4.807 4.120 -0.000 0.000 0.307 36 V C -0.557 175.592 176.094 0.092 0.000 1.147 36 V CA -1.141 61.223 62.300 0.106 0.000 0.951 36 V CB 1.708 33.657 31.823 0.210 0.000 1.031 36 V HN 0.995 nan 8.190 nan 0.000 0.426 37 I N -0.213 120.384 120.570 0.045 0.000 2.412 37 I HA 0.695 4.865 4.170 -0.000 0.000 0.296 37 I C -0.415 175.762 176.117 0.100 0.000 0.987 37 I CA 0.136 61.456 61.300 0.034 0.000 1.180 37 I CB 1.678 39.663 38.000 -0.025 0.000 1.340 37 I HN 0.648 nan 8.210 nan 0.000 0.455 38 D N 8.022 128.504 120.400 0.137 0.000 2.411 38 D HA 0.319 4.959 4.640 -0.000 0.000 0.225 38 D C -1.869 174.483 176.300 0.087 0.000 1.156 38 D CA -2.273 51.825 54.000 0.163 0.000 0.874 38 D CB 1.527 42.509 40.800 0.304 0.000 1.034 38 D HN 0.371 nan 8.370 nan 0.000 0.502 39 P HA -0.139 nan 4.420 nan 0.000 0.217 39 P C 1.695 179.020 177.300 0.041 0.000 1.150 39 P CA 0.410 63.533 63.100 0.038 0.000 0.832 39 P CB 0.391 32.109 31.700 0.030 0.000 0.787 40 V N 0.363 120.307 119.914 0.051 0.000 2.255 40 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 40 V C 1.648 177.774 176.094 0.054 0.000 1.051 40 V CA 2.355 64.680 62.300 0.043 0.000 1.018 40 V CB -1.647 30.197 31.823 0.035 0.000 0.641 40 V HN 0.145 nan 8.190 nan 0.000 0.445 41 N N 0.176 118.935 118.700 0.098 0.000 2.398 41 N HA 0.038 4.778 4.740 -0.000 0.000 0.188 41 N C 0.030 175.600 175.510 0.100 0.000 1.122 41 N CA 0.082 53.213 53.050 0.136 0.000 0.866 41 N CB -0.105 38.568 38.487 0.309 0.000 0.970 41 N HN 0.434 nan 8.380 nan 0.000 0.462 42 N N 0.529 119.260 118.700 0.052 0.000 2.714 42 N HA -0.172 4.568 4.740 -0.000 0.000 0.252 42 N C -1.100 174.376 175.510 -0.056 0.000 1.014 42 N CA 0.594 53.646 53.050 0.003 0.000 0.735 42 N CB -1.194 37.294 38.487 0.001 0.000 0.924 42 N HN 0.191 nan 8.380 nan 0.000 0.540 43 V N -0.886 118.957 119.914 -0.118 0.000 2.823 43 V HA 0.479 4.599 4.120 -0.000 0.000 0.312 43 V C -0.400 175.436 176.094 -0.430 0.000 1.072 43 V CA -0.863 61.228 62.300 -0.349 0.000 0.937 43 V CB 2.560 34.033 31.823 -0.584 0.000 1.013 43 V HN 0.228 nan 8.190 nan 0.000 0.430 44 E N 4.626 124.556 120.200 -0.449 0.000 2.102 44 E HA 0.426 4.775 4.350 -0.000 0.000 0.263 44 E C -1.399 174.899 176.600 -0.502 0.000 0.894 44 E CA -0.595 55.583 56.400 -0.370 0.000 0.746 44 E CB 0.816 30.407 29.700 -0.182 0.000 1.129 44 E HN 0.640 nan 8.360 nan 0.000 0.416 45 F N 3.611 123.436 119.950 -0.208 0.000 2.429 45 F HA 0.331 4.858 4.527 -0.000 0.000 0.348 45 F C 0.063 175.604 175.800 -0.432 0.000 1.109 45 F CA -0.128 57.729 58.000 -0.237 0.000 1.232 45 F CB 0.547 39.426 39.000 -0.202 0.000 1.157 45 F HN 0.360 nan 8.300 nan 0.000 0.564 46 F N 1.605 121.591 119.950 0.059 0.000 2.561 46 F HA 0.579 5.106 4.527 -0.000 0.000 0.321 46 F C -0.880 174.874 175.800 -0.077 0.000 1.065 46 F CA -1.041 57.016 58.000 0.094 0.000 0.934 46 F CB 1.592 40.622 39.000 0.050 0.000 1.215 46 F HN 0.126 nan 8.300 nan 0.000 0.471 47 F N 3.347 123.443 119.950 0.243 0.000 2.496 47 F HA 0.636 5.163 4.527 -0.000 0.000 0.341 47 F C -0.706 175.173 175.800 0.130 0.000 1.134 47 F CA -0.631 57.455 58.000 0.143 0.000 0.968 47 F CB 1.171 40.219 39.000 0.080 0.000 1.205 47 F HN 0.090 nan 8.300 nan 0.000 0.436 48 L N 2.858 124.216 121.223 0.225 0.000 2.327 48 L HA 0.613 4.953 4.340 -0.000 0.000 0.258 48 L C -0.131 176.822 176.870 0.138 0.000 1.024 48 L CA -1.351 53.588 54.840 0.164 0.000 0.825 48 L CB 1.995 44.133 42.059 0.131 0.000 1.386 48 L HN 0.360 nan 8.230 nan 0.000 0.417 49 R N 1.467 122.037 120.500 0.118 0.000 2.442 49 R HA 0.132 4.472 4.340 -0.000 0.000 0.291 49 R C -1.748 174.609 176.300 0.095 0.000 1.069 49 R CA -1.569 54.591 56.100 0.099 0.000 1.022 49 R CB 0.773 31.122 30.300 0.082 0.000 0.976 49 R HN 0.299 nan 8.270 nan 0.000 0.443 50 P HA -0.243 nan 4.420 nan 0.000 0.217 50 P C 0.905 178.248 177.300 0.073 0.000 1.151 50 P CA 1.584 64.735 63.100 0.085 0.000 0.849 50 P CB 0.226 31.980 31.700 0.090 0.000 0.787 51 K N -1.027 119.413 120.400 0.067 0.000 2.418 51 K HA -0.017 4.303 4.320 -0.000 0.000 0.195 51 K C 0.947 177.575 176.600 0.046 0.000 1.035 51 K CA 1.137 57.453 56.287 0.049 0.000 1.003 51 K CB -1.094 31.426 32.500 0.033 0.000 0.793 51 K HN 0.170 nan 8.250 nan 0.000 0.494 52 D N 1.217 121.668 120.400 0.085 0.000 2.355 52 D HA 0.084 4.724 4.640 -0.000 0.000 0.218 52 D C 1.876 178.272 176.300 0.160 0.000 1.004 52 D CA 0.257 54.339 54.000 0.137 0.000 0.880 52 D CB 0.139 41.076 40.800 0.228 0.000 0.911 52 D HN 0.215 nan 8.370 nan 0.000 0.528 53 I N 1.528 122.162 120.570 0.107 0.000 2.142 53 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 53 I C 2.653 178.796 176.117 0.044 0.000 1.078 53 I CA 1.014 62.370 61.300 0.093 0.000 1.343 53 I CB -0.411 37.636 38.000 0.078 0.000 1.046 53 I HN -0.071 nan 8.210 nan 0.000 0.405 54 A N 1.296 124.119 122.820 0.005 0.000 1.883 54 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 54 A C 2.166 179.697 177.584 -0.088 0.000 1.186 54 A CA 1.739 53.758 52.037 -0.029 0.000 0.624 54 A CB -0.826 18.154 19.000 -0.035 0.000 0.822 54 A HN 0.325 nan 8.150 nan 0.000 0.444 55 I N -1.596 118.874 120.570 -0.167 0.000 2.151 55 I HA -0.283 3.886 4.170 -0.000 0.000 0.243 55 I C 2.087 177.955 176.117 -0.415 0.000 1.080 55 I CA 1.527 62.625 61.300 -0.337 0.000 1.339 55 I CB -0.774 36.921 38.000 -0.508 0.000 1.039 55 I HN 0.438 nan 8.210 nan 0.000 0.409 56 Y N -0.952 119.324 120.300 -0.040 0.000 2.546 56 Y HA 0.057 4.607 4.550 -0.000 0.000 0.287 56 Y C 2.133 177.996 175.900 -0.062 0.000 1.158 56 Y CA 0.067 58.131 58.100 -0.061 0.000 1.307 56 Y CB -0.212 38.198 38.460 -0.084 0.000 1.036 56 Y HN -0.063 nan 8.280 nan 0.000 0.532 57 V N -1.183 118.733 119.914 0.002 0.000 3.235 57 V HA -0.009 4.111 4.120 -0.000 0.000 0.259 57 V C 2.189 178.255 176.094 -0.047 0.000 1.133 57 V CA 1.476 63.767 62.300 -0.016 0.000 1.128 57 V CB -0.407 31.412 31.823 -0.005 0.000 0.757 57 V HN 0.512 nan 8.190 nan 0.000 0.469 58 G N 0.321 109.078 108.800 -0.071 0.000 2.492 58 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.214 58 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.214 58 G C 1.628 176.487 174.900 -0.068 0.000 1.147 58 G CA 0.969 46.024 45.100 -0.074 0.000 0.809 58 G HN 0.621 nan 8.290 nan 0.000 0.533 59 S N -0.471 115.189 115.700 -0.067 0.000 2.603 59 S HA 0.367 4.837 4.470 -0.000 0.000 0.220 59 S C 1.844 176.434 174.600 -0.016 0.000 0.967 59 S CA 0.954 59.132 58.200 -0.037 0.000 0.920 59 S CB -0.046 63.140 63.200 -0.023 0.000 0.773 59 S HN 1.433 nan 8.310 nan 0.000 0.529 60 G N 1.436 110.220 108.800 -0.027 0.000 2.179 60 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 60 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 60 G C 0.575 175.455 174.900 -0.034 0.000 0.977 60 G CA 0.322 45.399 45.100 -0.039 0.000 0.641 60 G HN 0.517 nan 8.290 nan 0.000 0.533 61 E N -0.860 119.338 120.200 -0.003 0.000 2.511 61 E HA 0.248 4.598 4.350 -0.000 0.000 0.196 61 E C 0.264 176.818 176.600 -0.077 0.000 1.066 61 E CA 0.544 56.920 56.400 -0.040 0.000 0.871 61 E CB 0.303 29.977 29.700 -0.043 0.000 0.863 61 E HN 0.430 nan 8.360 nan 0.000 0.520 62 L N 0.609 121.802 121.223 -0.049 0.000 2.482 62 L HA 0.166 4.506 4.340 -0.000 0.000 0.263 62 L C 0.570 177.386 176.870 -0.090 0.000 0.957 62 L CA -0.361 54.448 54.840 -0.051 0.000 0.836 62 L CB 2.232 44.284 42.059 -0.010 0.000 1.324 62 L HN -0.275 nan 8.230 nan 0.000 0.406 63 D N 2.176 122.498 120.400 -0.131 0.000 2.123 63 D HA 0.043 4.683 4.640 -0.000 0.000 0.200 63 D C 0.040 176.062 176.300 -0.464 0.000 0.976 63 D CA 1.809 55.616 54.000 -0.320 0.000 0.831 63 D CB 0.388 41.005 40.800 -0.306 0.000 0.974 63 D HN 0.252 nan 8.370 nan 0.000 0.469 64 F N -1.073 118.859 119.950 -0.030 0.000 2.643 64 F HA 0.554 5.081 4.527 -0.000 0.000 0.314 64 F C 0.514 176.309 175.800 -0.007 0.000 1.096 64 F CA -0.945 57.041 58.000 -0.023 0.000 0.953 64 F CB 2.703 41.683 39.000 -0.033 0.000 1.345 64 F HN -0.215 nan 8.300 nan 0.000 0.468 65 G N 0.869 109.821 108.800 0.253 0.000 2.690 65 G HA2 0.712 4.672 3.960 -0.000 0.000 0.291 65 G HA3 0.712 4.672 3.960 -0.000 0.000 0.291 65 G C -2.067 172.890 174.900 0.094 0.000 1.403 65 G CA -0.692 44.490 45.100 0.138 0.000 0.864 65 G HN 0.522 nan 8.290 nan 0.000 0.480 66 I N 1.628 122.239 120.570 0.067 0.000 2.382 66 I HA 0.519 4.689 4.170 -0.000 0.000 0.286 66 I C 0.175 176.329 176.117 0.062 0.000 1.002 66 I CA -0.359 60.975 61.300 0.057 0.000 1.135 66 I CB 2.031 40.080 38.000 0.081 0.000 1.288 66 I HN 0.632 nan 8.210 nan 0.000 0.448 67 T N 1.950 116.527 114.554 0.038 0.000 2.654 67 T HA 0.621 4.971 4.350 -0.000 0.000 0.289 67 T C -0.078 174.623 174.700 0.002 0.000 1.062 67 T CA -0.930 61.194 62.100 0.041 0.000 1.041 67 T CB 1.258 70.148 68.868 0.037 0.000 1.417 67 T HN 0.536 nan 8.240 nan 0.000 0.510 68 G N -0.560 108.247 108.800 0.011 0.000 2.425 68 G HA2 0.466 4.426 3.960 -0.000 0.000 0.302 68 G HA3 0.466 4.426 3.960 -0.000 0.000 0.302 68 G C 0.468 175.335 174.900 -0.055 0.000 1.159 68 G CA -0.720 44.365 45.100 -0.024 0.000 0.865 68 G HN 0.812 nan 8.290 nan 0.000 0.515 69 R N 0.188 120.633 120.500 -0.092 0.000 2.148 69 R HA -0.103 4.237 4.340 -0.000 0.000 0.227 69 R C 1.878 178.078 176.300 -0.166 0.000 1.103 69 R CA 1.873 57.906 56.100 -0.111 0.000 0.983 69 R CB -0.051 30.184 30.300 -0.109 0.000 0.874 69 R HN 0.725 nan 8.270 nan 0.000 0.451 70 D N 0.742 121.009 120.400 -0.222 0.000 2.097 70 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 70 D C 1.949 178.078 176.300 -0.285 0.000 0.984 70 D CA 0.697 54.440 54.000 -0.429 0.000 0.826 70 D CB -0.532 39.893 40.800 -0.624 0.000 0.973 70 D HN 0.134 nan 8.370 nan 0.000 0.460 71 L N 1.007 122.188 121.223 -0.071 0.000 2.043 71 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 71 L C 2.822 179.681 176.870 -0.017 0.000 1.075 71 L CA 1.447 56.314 54.840 0.045 0.000 0.752 71 L CB -1.411 40.687 42.059 0.066 0.000 0.891 71 L HN 0.168 nan 8.230 nan 0.000 0.432 72 V N -4.149 115.734 119.914 -0.052 0.000 2.407 72 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 72 V C 2.557 178.604 176.094 -0.078 0.000 1.041 72 V CA 0.990 63.258 62.300 -0.053 0.000 1.040 72 V CB -1.420 30.370 31.823 -0.055 0.000 0.671 72 V HN 0.339 nan 8.190 nan 0.000 0.455 73 c N 1.288 119.813 118.600 -0.125 0.000 2.413 73 c HA -0.128 4.442 4.570 -0.000 0.000 0.292 73 c C 2.261 176.275 174.090 -0.128 0.000 1.435 73 c CA 1.736 57.977 56.329 -0.146 0.000 1.791 73 c CB -1.441 40.932 42.510 -0.228 0.000 1.784 73 c HN 0.779 nan 8.230 nan 0.000 0.548 74 D N -0.207 120.138 120.400 -0.092 0.000 2.449 74 D HA -0.030 4.610 4.640 -0.000 0.000 0.210 74 D C 1.986 178.277 176.300 -0.016 0.000 1.094 74 D CA 0.879 54.858 54.000 -0.036 0.000 0.846 74 D CB 0.189 41.029 40.800 0.067 0.000 1.003 74 D HN 0.544 nan 8.370 nan 0.000 0.504 75 S N -0.123 115.562 115.700 -0.025 0.000 2.383 75 S HA 0.037 4.507 4.470 -0.000 0.000 0.227 75 S C 2.027 176.602 174.600 -0.042 0.000 1.026 75 S CA 1.765 59.945 58.200 -0.033 0.000 0.981 75 S CB -0.538 62.637 63.200 -0.042 0.000 0.818 75 S HN 0.387 nan 8.310 nan 0.000 0.472 76 G N 1.292 110.067 108.800 -0.043 0.000 2.212 76 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.266 76 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.266 76 G C 0.347 175.217 174.900 -0.050 0.000 0.978 76 G CA 0.370 45.444 45.100 -0.043 0.000 0.632 76 G HN 1.396 nan 8.290 nan 0.000 0.537 77 A N 0.124 122.909 122.820 -0.059 0.000 2.366 77 A HA 0.585 4.905 4.320 -0.000 0.000 0.249 77 A C 0.863 178.414 177.584 -0.055 0.000 1.084 77 A CA 0.650 52.646 52.037 -0.068 0.000 0.794 77 A CB 0.153 19.104 19.000 -0.082 0.000 1.034 77 A HN 0.913 nan 8.150 nan 0.000 0.491 78 Q N 0.506 120.273 119.800 -0.055 0.000 2.513 78 Q HA 0.435 4.775 4.340 -0.000 0.000 0.227 78 Q C -0.299 175.676 176.000 -0.042 0.000 1.257 78 Q CA -0.364 55.412 55.803 -0.045 0.000 0.915 78 Q CB -0.641 28.072 28.738 -0.043 0.000 1.507 78 Q HN 0.679 nan 8.270 nan 0.000 0.543 79 V N -0.664 119.229 119.914 -0.035 0.000 3.114 79 V HA 0.774 4.894 4.120 -0.000 0.000 0.308 79 V C -1.140 174.944 176.094 -0.015 0.000 1.168 79 V CA -1.339 60.945 62.300 -0.027 0.000 1.015 79 V CB 2.386 34.195 31.823 -0.024 0.000 1.050 79 V HN 0.792 nan 8.190 nan 0.000 0.433 80 R N 0.910 121.409 120.500 -0.001 0.000 2.673 80 R HA 0.593 4.933 4.340 -0.000 0.000 0.281 80 R C -0.646 175.666 176.300 0.020 0.000 0.991 80 R CA -0.606 55.496 56.100 0.005 0.000 0.896 80 R CB 2.427 32.731 30.300 0.006 0.000 1.201 80 R HN 0.952 nan 8.270 nan 0.000 0.457 81 E N 1.740 121.944 120.200 0.007 0.000 2.415 81 E HA -0.093 4.257 4.350 -0.000 0.000 0.263 81 E C 0.245 176.859 176.600 0.023 0.000 0.995 81 E CA 0.102 56.506 56.400 0.007 0.000 0.915 81 E CB 0.730 30.423 29.700 -0.012 0.000 0.951 81 E HN 0.572 nan 8.360 nan 0.000 0.449 82 R N 3.603 124.124 120.500 0.034 0.000 2.404 82 R HA 0.280 4.620 4.340 -0.000 0.000 0.237 82 R C -1.108 175.187 176.300 -0.008 0.000 0.907 82 R CA 0.008 56.132 56.100 0.040 0.000 1.063 82 R CB 0.448 30.815 30.300 0.112 0.000 1.134 82 R HN 0.445 nan 8.270 nan 0.000 0.529 83 L N 0.025 121.229 121.223 -0.032 0.000 2.705 83 L HA 0.526 4.866 4.340 -0.000 0.000 0.260 83 L C -1.681 175.147 176.870 -0.069 0.000 0.921 83 L CA -0.586 54.217 54.840 -0.061 0.000 0.948 83 L CB 1.798 43.793 42.059 -0.107 0.000 1.427 83 L HN 0.092 nan 8.230 nan 0.000 0.432 84 A N 4.828 127.617 122.820 -0.051 0.000 2.354 84 A HA 0.551 4.871 4.320 -0.000 0.000 0.281 84 A C 0.684 178.210 177.584 -0.096 0.000 1.174 84 A CA -0.228 51.767 52.037 -0.070 0.000 0.828 84 A CB 0.120 19.103 19.000 -0.029 0.000 1.099 84 A HN 0.832 nan 8.150 nan 0.000 0.516 85 L N 2.707 123.810 121.223 -0.200 0.000 2.591 85 L HA 0.160 4.500 4.340 -0.000 0.000 0.228 85 L C 1.874 178.638 176.870 -0.178 0.000 1.133 85 L CA 0.763 55.467 54.840 -0.227 0.000 0.880 85 L CB -0.251 41.555 42.059 -0.422 0.000 1.033 85 L HN 1.119 nan 8.230 nan 0.000 0.450 86 G N 1.147 109.861 108.800 -0.144 0.000 2.189 86 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.267 86 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.267 86 G C 0.185 175.110 174.900 0.041 0.000 0.975 86 G CA 0.745 45.835 45.100 -0.018 0.000 0.644 86 G HN 0.447 nan 8.290 nan 0.000 0.537 87 F N -2.980 116.983 119.950 0.021 0.000 2.640 87 F HA 0.682 5.209 4.527 -0.000 0.000 0.324 87 F C 1.036 176.845 175.800 0.015 0.000 1.077 87 F CA -1.222 56.788 58.000 0.017 0.000 0.965 87 F CB 1.184 40.195 39.000 0.018 0.000 1.351 87 F HN 1.173 nan 8.300 nan 0.000 0.487 88 G N 1.261 110.236 108.800 0.292 0.000 2.356 88 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.296 88 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.296 88 G C -0.145 174.784 174.900 0.048 0.000 1.022 88 G CA 0.565 45.768 45.100 0.172 0.000 0.961 88 G HN 0.962 nan 8.290 nan 0.000 0.510 89 S N -0.660 115.055 115.700 0.024 0.000 2.429 89 S HA 0.775 5.244 4.470 -0.000 0.000 0.302 89 S C 0.113 174.716 174.600 0.006 0.000 1.115 89 S CA 0.568 58.764 58.200 -0.006 0.000 1.095 89 S CB 1.531 64.719 63.200 -0.020 0.000 0.987 89 S HN 1.520 nan 8.310 nan 0.000 0.474 90 S N 3.426 119.127 115.700 0.002 0.000 2.607 90 S HA 0.606 5.076 4.470 -0.000 0.000 0.273 90 S C -0.923 173.673 174.600 -0.007 0.000 1.148 90 S CA -0.674 57.525 58.200 -0.001 0.000 0.833 90 S CB 1.479 64.681 63.200 0.004 0.000 1.130 90 S HN 0.646 nan 8.310 nan 0.000 0.470 91 S N 2.209 117.895 115.700 -0.022 0.000 2.510 91 S HA 0.325 4.795 4.470 -0.000 0.000 0.279 91 S C -0.625 173.945 174.600 -0.049 0.000 1.284 91 S CA -0.204 57.978 58.200 -0.030 0.000 1.059 91 S CB -0.366 62.805 63.200 -0.049 0.000 0.901 91 S HN 0.505 nan 8.310 nan 0.000 0.491 92 F N 6.093 125.947 119.950 -0.160 0.000 2.444 92 F HA 0.418 4.945 4.527 -0.000 0.000 0.360 92 F C 0.748 176.393 175.800 -0.258 0.000 1.106 92 F CA -0.244 57.630 58.000 -0.211 0.000 1.170 92 F CB 0.155 38.995 39.000 -0.266 0.000 1.113 92 F HN 0.650 nan 8.300 nan 0.000 0.521 93 R N 3.323 123.378 120.500 -0.742 0.000 3.006 93 R HA 0.429 4.769 4.340 -0.000 0.000 0.261 93 R C -1.795 174.088 176.300 -0.696 0.000 1.113 93 R CA -0.918 54.811 56.100 -0.618 0.000 0.973 93 R CB 0.933 31.002 30.300 -0.385 0.000 1.341 93 R HN 0.396 nan 8.270 nan 0.000 0.437 94 Y N -0.518 119.462 120.300 -0.533 0.000 2.376 94 Y HA 0.767 5.317 4.550 -0.000 0.000 0.325 94 Y C 0.163 175.634 175.900 -0.715 0.000 1.199 94 Y CA -0.018 57.687 58.100 -0.659 0.000 1.206 94 Y CB 2.123 39.983 38.460 -1.000 0.000 1.229 94 Y HN 0.849 nan 8.280 nan 0.000 0.480 95 A N 0.758 123.454 122.820 -0.206 0.000 2.574 95 A HA 0.941 5.260 4.320 -0.000 0.000 0.297 95 A C -1.509 176.076 177.584 0.002 0.000 1.062 95 A CA -0.112 51.917 52.037 -0.013 0.000 0.686 95 A CB 1.204 20.164 19.000 -0.067 0.000 1.285 95 A HN 1.035 nan 8.150 nan 0.000 0.403 96 A N 1.200 123.884 122.820 -0.226 0.000 2.567 96 A HA 0.981 5.301 4.320 -0.000 0.000 0.289 96 A C -3.166 174.292 177.584 -0.211 0.000 1.177 96 A CA -1.755 49.939 52.037 -0.571 0.000 0.694 96 A CB 0.797 18.806 19.000 -1.651 0.000 1.292 96 A HN 0.506 nan 8.150 nan 0.000 0.425 97 P HA 0.167 nan 4.420 nan 0.000 0.262 97 P C 0.750 178.248 177.300 0.330 0.000 1.182 97 P CA 0.935 64.155 63.100 0.200 0.000 0.761 97 P CB 0.635 32.475 31.700 0.233 0.000 0.795 98 A N 4.392 127.338 122.820 0.210 0.000 2.285 98 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 98 A C 2.254 179.935 177.584 0.161 0.000 1.188 98 A CA 1.793 53.944 52.037 0.189 0.000 0.707 98 A CB -1.521 17.549 19.000 0.115 0.000 0.771 98 A HN 0.649 nan 8.150 nan 0.000 0.488 99 G N 0.888 109.786 108.800 0.164 0.000 2.812 99 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 99 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 99 G C 1.039 175.926 174.900 -0.022 0.000 1.287 99 G CA 1.502 46.642 45.100 0.067 0.000 0.796 99 G HN 0.910 nan 8.290 nan 0.000 0.649 100 R N -0.677 119.729 120.500 -0.156 0.000 2.603 100 R HA 0.513 4.853 4.340 -0.000 0.000 0.231 100 R C -0.321 175.821 176.300 -0.265 0.000 1.263 100 R CA -0.551 55.341 56.100 -0.347 0.000 1.102 100 R CB 0.014 29.913 30.300 -0.667 0.000 1.527 100 R HN 0.162 nan 8.270 nan 0.000 0.554 101 N N 0.128 118.648 118.700 -0.300 0.000 2.678 101 N HA 0.192 4.932 4.740 -0.000 0.000 0.231 101 N C -1.446 173.907 175.510 -0.261 0.000 1.038 101 N CA -0.659 52.294 53.050 -0.161 0.000 0.932 101 N CB 0.014 38.458 38.487 -0.072 0.000 1.176 101 N HN 0.419 nan 8.380 nan 0.000 0.511 102 W N 1.685 122.788 121.300 -0.329 0.000 2.123 102 W HA 0.197 4.857 4.660 -0.000 0.000 0.351 102 W C 0.804 177.095 176.519 -0.381 0.000 1.292 102 W CA -0.078 56.905 57.345 -0.602 0.000 1.263 102 W CB 0.491 29.063 29.460 -1.480 0.000 1.165 102 W HN 0.148 nan 8.180 nan 0.000 0.590 103 T N 0.241 114.789 114.554 -0.010 0.000 2.896 103 T HA 0.156 4.506 4.350 -0.000 0.000 0.297 103 T C 0.864 175.732 174.700 0.281 0.000 1.108 103 T CA -0.673 61.527 62.100 0.167 0.000 1.004 103 T CB 1.629 70.546 68.868 0.083 0.000 1.159 103 T HN 0.380 nan 8.240 nan 0.000 0.499 104 T N 1.296 116.036 114.554 0.310 0.000 2.849 104 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 104 T C 2.266 177.033 174.700 0.112 0.000 1.066 104 T CA 1.153 63.386 62.100 0.223 0.000 1.130 104 T CB -0.362 68.604 68.868 0.164 0.000 0.864 104 T HN 0.705 nan 8.240 nan 0.000 0.481 105 A N 2.344 125.222 122.820 0.096 0.000 1.986 105 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 105 A C 1.849 179.464 177.584 0.053 0.000 1.171 105 A CA 1.735 53.806 52.037 0.056 0.000 0.640 105 A CB -0.638 18.386 19.000 0.039 0.000 0.811 105 A HN 0.420 nan 8.150 nan 0.000 0.451 106 D N -0.605 119.842 120.400 0.079 0.000 2.378 106 D HA 0.017 4.657 4.640 -0.000 0.000 0.227 106 D C 1.179 177.559 176.300 0.133 0.000 1.012 106 D CA 0.230 54.292 54.000 0.103 0.000 0.905 106 D CB -0.031 40.864 40.800 0.158 0.000 0.895 106 D HN 0.278 nan 8.370 nan 0.000 0.532 107 L N 0.601 121.871 121.223 0.079 0.000 2.341 107 L HA 0.195 4.535 4.340 -0.000 0.000 0.214 107 L C 1.013 177.900 176.870 0.027 0.000 1.115 107 L CA -0.002 54.854 54.840 0.027 0.000 0.820 107 L CB -1.121 40.880 42.059 -0.098 0.000 0.944 107 L HN -0.097 nan 8.230 nan 0.000 0.452 108 A N 0.156 122.994 122.820 0.030 0.000 2.572 108 A HA 0.317 4.637 4.320 -0.000 0.000 0.256 108 A C 1.639 179.242 177.584 0.031 0.000 1.041 108 A CA 0.808 52.861 52.037 0.027 0.000 0.790 108 A CB -1.023 17.990 19.000 0.023 0.000 0.947 108 A HN 0.765 nan 8.150 nan 0.000 0.518 109 G N 1.961 110.778 108.800 0.028 0.000 2.166 109 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.260 109 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.260 109 G C 0.360 175.281 174.900 0.035 0.000 0.986 109 G CA 0.818 45.936 45.100 0.029 0.000 0.683 109 G HN 0.780 nan 8.290 nan 0.000 0.527 110 M N -0.787 118.838 119.600 0.042 0.000 2.202 110 M HA 0.508 4.988 4.480 -0.000 0.000 0.316 110 M C 0.831 177.154 176.300 0.039 0.000 1.138 110 M CA -0.027 55.302 55.300 0.048 0.000 1.151 110 M CB 0.580 33.216 32.600 0.060 0.000 1.422 110 M HN 0.135 nan 8.290 nan 0.000 0.471 111 R N 0.988 121.511 120.500 0.039 0.000 2.407 111 R HA 0.664 5.004 4.340 -0.000 0.000 0.303 111 R C -1.037 175.286 176.300 0.038 0.000 0.981 111 R CA -0.187 55.935 56.100 0.037 0.000 0.905 111 R CB 0.866 31.185 30.300 0.032 0.000 1.099 111 R HN 0.535 nan 8.270 nan 0.000 0.459 112 I N 1.676 122.276 120.570 0.051 0.000 2.406 112 I HA 0.541 4.710 4.170 -0.000 0.000 0.290 112 I C -0.282 175.877 176.117 0.071 0.000 0.999 112 I CA -0.868 60.475 61.300 0.072 0.000 1.124 112 I CB 2.143 40.218 38.000 0.125 0.000 1.289 112 I HN 0.631 nan 8.210 nan 0.000 0.441 113 A N 4.241 127.095 122.820 0.058 0.000 2.330 113 A HA 0.878 5.198 4.320 -0.000 0.000 0.327 113 A C -0.344 177.276 177.584 0.060 0.000 1.155 113 A CA -0.441 51.622 52.037 0.043 0.000 0.803 113 A CB 1.618 20.628 19.000 0.018 0.000 1.208 113 A HN 0.656 nan 8.150 nan 0.000 0.477 114 T N 0.048 114.643 114.554 0.070 0.000 2.830 114 T HA 0.509 4.859 4.350 -0.000 0.000 0.322 114 T C 0.592 175.328 174.700 0.059 0.000 1.501 114 T CA 0.416 62.587 62.100 0.118 0.000 1.036 114 T CB 1.282 70.282 68.868 0.220 0.000 1.379 114 T HN 1.414 nan 8.240 nan 0.000 0.493 115 A N 1.707 124.553 122.820 0.043 0.000 2.123 115 A HA 0.288 4.608 4.320 -0.000 0.000 0.214 115 A C -0.055 177.191 177.584 -0.563 0.000 1.152 115 A CA 0.748 52.626 52.037 -0.265 0.000 0.728 115 A CB -0.258 18.514 19.000 -0.380 0.000 0.814 115 A HN 0.715 nan 8.150 nan 0.000 0.464 116 Y N -0.005 120.341 120.300 0.076 0.000 2.915 116 Y HA 0.283 4.833 4.550 -0.000 0.000 0.350 116 Y C -1.746 174.144 175.900 -0.016 0.000 1.061 116 Y CA -2.716 55.369 58.100 -0.024 0.000 1.179 116 Y CB 0.538 38.887 38.460 -0.184 0.000 1.180 116 Y HN 0.195 nan 8.280 nan 0.000 0.605 117 P HA -0.172 nan 4.420 nan 0.000 0.215 117 P C 0.711 178.044 177.300 0.055 0.000 1.157 117 P CA 1.628 64.767 63.100 0.066 0.000 0.863 117 P CB 0.555 32.270 31.700 0.026 0.000 0.787 118 N N 0.466 119.185 118.700 0.031 0.000 2.104 118 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 118 N C 2.026 177.536 175.510 -0.000 0.000 1.024 118 N CA 0.756 53.814 53.050 0.014 0.000 0.853 118 N CB -1.223 37.264 38.487 -0.001 0.000 1.008 118 N HN 0.215 nan 8.380 nan 0.000 0.424 119 L N 1.250 122.460 121.223 -0.020 0.000 1.970 119 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 119 L C 1.952 178.797 176.870 -0.042 0.000 1.071 119 L CA 1.370 56.153 54.840 -0.096 0.000 0.751 119 L CB -0.438 41.460 42.059 -0.268 0.000 0.889 119 L HN -0.116 nan 8.230 nan 0.000 0.432 120 V N 0.533 120.462 119.914 0.025 0.000 2.278 120 V HA -0.349 3.771 4.120 -0.000 0.000 0.251 120 V C 2.792 178.961 176.094 0.126 0.000 1.062 120 V CA 2.361 64.736 62.300 0.125 0.000 1.038 120 V CB -0.904 31.045 31.823 0.209 0.000 0.646 120 V HN 0.492 nan 8.190 nan 0.000 0.447 121 R N -0.090 120.460 120.500 0.083 0.000 2.070 121 R HA -0.147 4.193 4.340 -0.000 0.000 0.233 121 R C 2.483 178.812 176.300 0.049 0.000 1.137 121 R CA 1.539 57.679 56.100 0.066 0.000 0.945 121 R CB -0.375 29.952 30.300 0.045 0.000 0.845 121 R HN 0.510 nan 8.270 nan 0.000 0.430 122 K N 0.389 120.805 120.400 0.027 0.000 2.113 122 K HA -0.232 4.087 4.320 -0.000 0.000 0.208 122 K C 1.746 178.366 176.600 0.033 0.000 1.047 122 K CA 1.993 58.291 56.287 0.018 0.000 0.928 122 K CB -0.231 32.266 32.500 -0.004 0.000 0.716 122 K HN 0.233 nan 8.250 nan 0.000 0.446 123 D N 0.720 121.150 120.400 0.050 0.000 2.097 123 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 123 D C 1.891 178.253 176.300 0.103 0.000 0.984 123 D CA 0.831 54.877 54.000 0.077 0.000 0.826 123 D CB 0.026 40.886 40.800 0.099 0.000 0.973 123 D HN 0.048 nan 8.370 nan 0.000 0.460 124 L N 0.270 121.566 121.223 0.122 0.000 2.079 124 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 124 L C 2.637 179.544 176.870 0.062 0.000 1.081 124 L CA 1.226 56.126 54.840 0.100 0.000 0.752 124 L CB -0.574 41.542 42.059 0.094 0.000 0.896 124 L HN 0.133 nan 8.230 nan 0.000 0.433 125 A N -1.033 121.817 122.820 0.051 0.000 1.969 125 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 125 A C 2.392 179.997 177.584 0.034 0.000 1.169 125 A CA 2.147 54.206 52.037 0.036 0.000 0.635 125 A CB -0.785 18.232 19.000 0.029 0.000 0.810 125 A HN 0.333 nan 8.150 nan 0.000 0.445 126 T N -0.791 113.786 114.554 0.039 0.000 2.915 126 T HA -0.057 4.293 4.350 -0.000 0.000 0.269 126 T C 1.676 176.400 174.700 0.040 0.000 1.071 126 T CA 1.706 63.828 62.100 0.035 0.000 1.132 126 T CB -0.133 68.757 68.868 0.036 0.000 0.878 126 T HN 0.512 nan 8.240 nan 0.000 0.479 127 K N -0.463 119.968 120.400 0.051 0.000 2.358 127 K HA 0.324 4.644 4.320 -0.000 0.000 0.197 127 K C 1.049 177.674 176.600 0.042 0.000 1.025 127 K CA 0.294 56.612 56.287 0.052 0.000 1.104 127 K CB 0.777 33.318 32.500 0.068 0.000 0.855 127 K HN 0.273 nan 8.250 nan 0.000 0.531 128 G N 2.049 110.871 108.800 0.036 0.000 2.149 128 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.235 128 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.235 128 G C 0.000 174.917 174.900 0.029 0.000 1.018 128 G CA 0.211 45.329 45.100 0.029 0.000 0.728 128 G HN 0.286 nan 8.290 nan 0.000 0.508 129 I N -2.485 118.104 120.570 0.032 0.000 2.740 129 I HA 0.829 4.999 4.170 -0.000 0.000 0.303 129 I C -0.274 175.860 176.117 0.028 0.000 1.044 129 I CA -1.228 60.089 61.300 0.028 0.000 1.064 129 I CB 2.253 40.267 38.000 0.024 0.000 1.249 129 I HN 0.087 nan 8.210 nan 0.000 0.433 130 E N 2.565 122.779 120.200 0.025 0.000 2.222 130 E HA 0.794 5.144 4.350 -0.000 0.000 0.267 130 E C -1.542 175.073 176.600 0.025 0.000 0.884 130 E CA -0.621 55.795 56.400 0.026 0.000 0.764 130 E CB 2.575 32.289 29.700 0.023 0.000 1.169 130 E HN 0.911 nan 8.360 nan 0.000 0.413 131 A N 1.915 124.753 122.820 0.029 0.000 2.557 131 A HA 0.538 4.858 4.320 -0.000 0.000 0.292 131 A C -0.934 176.671 177.584 0.035 0.000 1.139 131 A CA -0.509 51.546 52.037 0.031 0.000 0.665 131 A CB 1.650 20.667 19.000 0.027 0.000 1.285 131 A HN 0.497 nan 8.150 nan 0.000 0.433 132 T N -0.066 114.510 114.554 0.036 0.000 2.743 132 T HA 0.574 4.924 4.350 -0.000 0.000 0.292 132 T C -0.720 174.006 174.700 0.043 0.000 0.972 132 T CA -0.410 61.711 62.100 0.035 0.000 0.967 132 T CB 0.009 68.895 68.868 0.029 0.000 0.926 132 T HN 0.961 nan 8.240 nan 0.000 0.459 133 V N 6.671 126.613 119.914 0.046 0.000 2.383 133 V HA 0.488 4.608 4.120 -0.000 0.000 0.275 133 V C 0.200 176.319 176.094 0.041 0.000 1.036 133 V CA -0.736 61.598 62.300 0.056 0.000 0.889 133 V CB 0.721 32.587 31.823 0.072 0.000 0.985 133 V HN 0.864 nan 8.190 nan 0.000 0.459 134 I N 4.699 125.293 120.570 0.041 0.000 2.474 134 I HA 0.547 4.717 4.170 -0.000 0.000 0.294 134 I C 0.203 176.332 176.117 0.020 0.000 1.005 134 I CA -0.617 60.698 61.300 0.025 0.000 1.113 134 I CB 1.805 39.818 38.000 0.022 0.000 1.289 134 I HN 0.524 nan 8.210 nan 0.000 0.436 135 R N 4.992 125.495 120.500 0.005 0.000 2.349 135 R HA 0.710 5.050 4.340 -0.000 0.000 0.299 135 R C -1.549 174.739 176.300 -0.020 0.000 1.027 135 R CA -0.449 55.644 56.100 -0.012 0.000 0.958 135 R CB 0.967 31.254 30.300 -0.021 0.000 1.047 135 R HN 0.457 nan 8.270 nan 0.000 0.468 136 L N 2.135 123.337 121.223 -0.035 0.000 2.403 136 L HA 0.261 4.601 4.340 -0.000 0.000 0.253 136 L C -0.319 176.516 176.870 -0.059 0.000 1.045 136 L CA -0.179 54.640 54.840 -0.035 0.000 0.845 136 L CB 2.183 44.227 42.059 -0.025 0.000 1.447 136 L HN 0.686 nan 8.230 nan 0.000 0.411 137 D N -0.366 120.004 120.400 -0.050 0.000 2.398 137 D HA 0.498 5.138 4.640 -0.000 0.000 0.210 137 D C 0.210 176.476 176.300 -0.057 0.000 1.094 137 D CA 1.029 54.993 54.000 -0.061 0.000 0.839 137 D CB 0.711 41.487 40.800 -0.040 0.000 0.963 137 D HN 0.741 nan 8.370 nan 0.000 0.506 138 G N -1.189 107.585 108.800 -0.043 0.000 2.359 138 G HA2 0.435 4.395 3.960 -0.000 0.000 0.293 138 G HA3 0.435 4.395 3.960 -0.000 0.000 0.293 138 G C -0.274 174.607 174.900 -0.030 0.000 1.300 138 G CA -0.041 45.044 45.100 -0.026 0.000 0.888 138 G HN 0.686 nan 8.290 nan 0.000 0.541 139 A N -1.867 120.933 122.820 -0.034 0.000 2.798 139 A HA 0.013 4.333 4.320 -0.000 0.000 0.282 139 A C 2.530 180.065 177.584 -0.083 0.000 1.464 139 A CA 2.892 54.893 52.037 -0.060 0.000 0.844 139 A CB -2.317 16.653 19.000 -0.049 0.000 1.006 139 A HN 2.593 nan 8.150 nan 0.000 0.577 140 V N -1.372 118.504 119.914 -0.065 0.000 2.469 140 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 140 V C 2.079 178.114 176.094 -0.098 0.000 1.064 140 V CA 2.482 64.745 62.300 -0.062 0.000 1.066 140 V CB -0.682 31.121 31.823 -0.033 0.000 0.667 140 V HN 0.843 nan 8.190 nan 0.000 0.461 141 E N 0.499 120.608 120.200 -0.152 0.000 2.515 141 E HA -0.121 4.229 4.350 -0.000 0.000 0.201 141 E C 1.724 178.156 176.600 -0.281 0.000 1.071 141 E CA 1.172 57.446 56.400 -0.210 0.000 0.880 141 E CB -0.470 29.078 29.700 -0.252 0.000 0.828 141 E HN 0.663 nan 8.360 nan 0.000 0.540 142 I N 1.675 122.106 120.570 -0.230 0.000 3.883 142 I HA -0.053 4.117 4.170 -0.000 0.000 0.326 142 I C 1.540 177.623 176.117 -0.057 0.000 1.283 142 I CA 0.236 61.445 61.300 -0.151 0.000 1.161 142 I CB 0.065 37.981 38.000 -0.139 0.000 1.012 142 I HN -0.023 nan 8.210 nan 0.000 0.421 143 S N -1.291 114.380 115.700 -0.048 0.000 2.470 143 S HA -0.061 4.409 4.470 -0.000 0.000 0.225 143 S C 1.968 176.565 174.600 -0.004 0.000 1.006 143 S CA 0.862 59.050 58.200 -0.021 0.000 0.934 143 S CB -0.684 62.506 63.200 -0.017 0.000 0.778 143 S HN 0.326 nan 8.310 nan 0.000 0.517 144 V N 2.141 122.052 119.914 -0.004 0.000 2.323 144 V HA -0.128 3.992 4.120 -0.000 0.000 0.244 144 V C 2.153 178.263 176.094 0.027 0.000 1.041 144 V CA 1.802 64.110 62.300 0.015 0.000 1.025 144 V CB -0.719 31.113 31.823 0.015 0.000 0.656 144 V HN 0.539 nan 8.190 nan 0.000 0.451 145 Q N -0.326 119.493 119.800 0.032 0.000 2.369 145 Q HA -0.070 4.270 4.340 -0.000 0.000 0.206 145 Q C 1.998 178.016 176.000 0.028 0.000 0.963 145 Q CA 1.445 57.272 55.803 0.040 0.000 0.894 145 Q CB -0.154 28.619 28.738 0.058 0.000 0.965 145 Q HN 0.618 nan 8.270 nan 0.000 0.475 146 L N -0.210 121.023 121.223 0.017 0.000 2.395 146 L HA 0.136 4.476 4.340 -0.000 0.000 0.218 146 L C 0.775 177.654 176.870 0.016 0.000 1.130 146 L CA 1.618 56.467 54.840 0.014 0.000 0.826 146 L CB 0.110 42.172 42.059 0.006 0.000 0.941 146 L HN 0.277 nan 8.230 nan 0.000 0.451 147 G N -1.432 107.378 108.800 0.018 0.000 2.392 147 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.215 147 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.215 147 G C 0.330 175.241 174.900 0.018 0.000 1.097 147 G CA 0.057 45.170 45.100 0.021 0.000 0.840 147 G HN 0.178 nan 8.290 nan 0.000 0.492 148 V N -1.208 118.715 119.914 0.015 0.000 3.572 148 V HA 0.731 4.851 4.120 -0.000 0.000 0.260 148 V C 1.307 177.410 176.094 0.016 0.000 1.324 148 V CA 1.845 64.153 62.300 0.013 0.000 1.068 148 V CB 0.660 32.487 31.823 0.007 0.000 0.837 148 V HN 1.545 nan 8.190 nan 0.000 0.450 149 A N -0.990 121.840 122.820 0.017 0.000 2.564 149 A HA 0.634 4.954 4.320 -0.000 0.000 0.288 149 A C -0.430 177.168 177.584 0.024 0.000 1.164 149 A CA -0.151 51.898 52.037 0.020 0.000 0.712 149 A CB 1.166 20.174 19.000 0.014 0.000 1.303 149 A HN 0.099 nan 8.150 nan 0.000 0.418 150 D N -0.706 119.709 120.400 0.024 0.000 2.479 150 D HA 0.443 5.083 4.640 -0.000 0.000 0.221 150 D C 0.390 176.675 176.300 -0.026 0.000 1.104 150 D CA 1.281 55.300 54.000 0.032 0.000 0.849 150 D CB 1.267 42.105 40.800 0.063 0.000 1.072 150 D HN 0.811 nan 8.370 nan 0.000 0.502 151 A N 0.825 123.625 122.820 -0.034 0.000 2.599 151 A HA 0.678 4.998 4.320 -0.000 0.000 0.290 151 A C -1.258 176.318 177.584 -0.013 0.000 1.101 151 A CA -0.806 51.181 52.037 -0.082 0.000 0.674 151 A CB 1.406 20.335 19.000 -0.119 0.000 1.277 151 A HN 0.089 nan 8.150 nan 0.000 0.419 152 I N -2.277 118.287 120.570 -0.009 0.000 3.067 152 I HA 0.965 5.135 4.170 -0.000 0.000 0.312 152 I C -0.420 175.707 176.117 0.018 0.000 1.073 152 I CA -1.167 60.136 61.300 0.005 0.000 1.016 152 I CB 2.265 40.236 38.000 -0.048 0.000 1.227 152 I HN 1.183 nan 8.210 nan 0.000 0.456 153 A N 2.619 125.427 122.820 -0.020 0.000 2.408 153 A HA 0.754 5.073 4.320 -0.000 0.000 0.295 153 A C -1.480 175.888 177.584 -0.361 0.000 1.040 153 A CA -0.251 51.671 52.037 -0.190 0.000 0.707 153 A CB 1.352 20.341 19.000 -0.019 0.000 1.235 153 A HN 0.894 nan 8.150 nan 0.000 0.418 154 D N 0.221 120.100 120.400 -0.867 0.000 2.713 154 D HA 0.431 5.071 4.640 -0.000 0.000 0.306 154 D C -0.750 174.913 176.300 -1.062 0.000 1.299 154 D CA 0.175 53.710 54.000 -0.775 0.000 0.823 154 D CB 1.795 42.454 40.800 -0.236 0.000 1.353 154 D HN 1.026 nan 8.370 nan 0.000 0.447 155 V N 0.051 119.697 119.914 -0.446 0.000 2.555 155 V HA 0.508 4.628 4.120 -0.000 0.000 0.286 155 V C 0.263 176.242 176.094 -0.191 0.000 1.044 155 V CA -0.674 61.474 62.300 -0.254 0.000 1.026 155 V CB 0.934 32.764 31.823 0.012 0.000 0.981 155 V HN 0.470 nan 8.190 nan 0.000 0.480 156 V N 6.176 125.981 119.914 -0.182 0.000 2.368 156 V HA 0.790 4.910 4.120 -0.000 0.000 0.266 156 V C 0.773 176.830 176.094 -0.062 0.000 1.045 156 V CA 0.788 63.018 62.300 -0.117 0.000 0.899 156 V CB 0.351 32.105 31.823 -0.115 0.000 1.006 156 V HN 1.171 nan 8.190 nan 0.000 0.470 157 G N 4.672 113.453 108.800 -0.032 0.000 2.568 157 G HA2 0.032 3.992 3.960 -0.000 0.000 0.212 157 G HA3 0.032 3.992 3.960 -0.000 0.000 0.212 157 G C 1.322 176.220 174.900 -0.003 0.000 1.821 157 G CA 0.630 45.725 45.100 -0.009 0.000 0.904 157 G HN 1.188 nan 8.290 nan 0.000 0.566 158 S N -0.050 115.654 115.700 0.005 0.000 2.507 158 S HA 0.218 4.688 4.470 -0.000 0.000 0.235 158 S C 2.106 176.709 174.600 0.005 0.000 0.988 158 S CA 1.265 59.469 58.200 0.007 0.000 0.944 158 S CB -0.359 62.848 63.200 0.012 0.000 0.762 158 S HN 1.962 nan 8.310 nan 0.000 0.526 159 G N 2.239 111.040 108.800 0.001 0.000 2.302 159 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.263 159 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.263 159 G C 1.149 176.060 174.900 0.018 0.000 0.995 159 G CA 0.617 45.720 45.100 0.004 0.000 0.622 159 G HN 0.541 nan 8.290 nan 0.000 0.538 160 R N 0.090 120.602 120.500 0.019 0.000 2.097 160 R HA -0.131 4.208 4.340 -0.000 0.000 0.236 160 R C 2.946 179.270 176.300 0.039 0.000 1.135 160 R CA 2.446 58.557 56.100 0.020 0.000 0.934 160 R CB -1.300 29.010 30.300 0.016 0.000 0.846 160 R HN 0.693 nan 8.270 nan 0.000 0.431 161 T N 1.020 115.616 114.554 0.070 0.000 2.721 161 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 161 T C 2.081 176.923 174.700 0.236 0.000 1.038 161 T CA 1.360 63.555 62.100 0.158 0.000 1.145 161 T CB -0.282 68.671 68.868 0.141 0.000 0.858 161 T HN 0.172 nan 8.240 nan 0.000 0.459 162 L N 1.496 122.789 121.223 0.117 0.000 1.989 162 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 162 L C 3.289 180.217 176.870 0.097 0.000 1.071 162 L CA 2.043 56.946 54.840 0.106 0.000 0.749 162 L CB -0.879 41.203 42.059 0.040 0.000 0.890 162 L HN 0.546 nan 8.230 nan 0.000 0.431 163 S N -1.237 114.490 115.700 0.044 0.000 2.453 163 S HA -0.174 4.296 4.470 -0.000 0.000 0.231 163 S C 1.747 176.319 174.600 -0.047 0.000 1.005 163 S CA 0.542 58.750 58.200 0.013 0.000 0.949 163 S CB -0.283 62.922 63.200 0.009 0.000 0.774 163 S HN 0.454 nan 8.310 nan 0.000 0.510 164 Q N 0.039 119.777 119.800 -0.104 0.000 2.437 164 Q HA -0.034 4.306 4.340 -0.000 0.000 0.210 164 Q C 0.505 176.169 176.000 -0.559 0.000 0.972 164 Q CA 1.018 56.646 55.803 -0.291 0.000 0.903 164 Q CB -0.155 28.397 28.738 -0.310 0.000 0.967 164 Q HN 0.841 nan 8.270 nan 0.000 0.486 165 H N -0.463 118.613 119.070 0.010 0.000 2.528 165 H HA 0.127 4.683 4.556 -0.000 0.000 0.282 165 H C -0.515 174.825 175.328 0.020 0.000 1.097 165 H CA -0.327 55.728 56.048 0.012 0.000 1.121 165 H CB 0.478 30.244 29.762 0.006 0.000 1.590 165 H HN 0.103 nan 8.280 nan 0.000 0.553 166 D N 1.114 121.541 120.400 0.045 0.000 2.792 166 D HA -0.192 4.448 4.640 -0.000 0.000 0.231 166 D C -0.343 176.008 176.300 0.084 0.000 1.160 166 D CA 0.585 54.619 54.000 0.058 0.000 0.697 166 D CB -0.752 40.080 40.800 0.054 0.000 1.070 166 D HN 0.465 nan 8.370 nan 0.000 0.426 167 L N 0.173 121.449 121.223 0.089 0.000 2.399 167 L HA 0.456 4.796 4.340 -0.000 0.000 0.266 167 L C 0.922 177.835 176.870 0.071 0.000 1.114 167 L CA -0.657 54.222 54.840 0.066 0.000 0.804 167 L CB 1.518 43.604 42.059 0.044 0.000 1.146 167 L HN -0.152 nan 8.230 nan 0.000 0.451 168 V N -0.642 119.323 119.914 0.086 0.000 2.735 168 V HA 0.827 4.947 4.120 -0.000 0.000 0.310 168 V C 0.112 176.297 176.094 0.152 0.000 1.061 168 V CA -0.894 61.477 62.300 0.119 0.000 0.913 168 V CB 1.395 33.323 31.823 0.176 0.000 1.005 168 V HN 0.857 nan 8.190 nan 0.000 0.428 169 A N 4.218 127.096 122.820 0.097 0.000 2.366 169 A HA 0.918 5.238 4.320 -0.000 0.000 0.249 169 A C -0.442 177.270 177.584 0.214 0.000 1.084 169 A CA 0.020 52.084 52.037 0.045 0.000 0.794 169 A CB 0.187 19.163 19.000 -0.041 0.000 1.034 169 A HN 2.124 nan 8.150 nan 0.000 0.491 170 F N -2.134 117.841 119.950 0.041 0.000 2.680 170 F HA 0.617 5.144 4.527 -0.000 0.000 0.315 170 F C -0.075 175.795 175.800 0.117 0.000 1.099 170 F CA -0.086 57.966 58.000 0.088 0.000 1.033 170 F CB 0.545 39.624 39.000 0.133 0.000 1.285 170 F HN 1.974 nan 8.300 nan 0.000 0.457 171 G N 1.719 110.611 108.800 0.154 0.000 2.603 171 G HA2 0.265 4.225 3.960 -0.000 0.000 0.686 171 G HA3 0.265 4.225 3.960 -0.000 0.000 0.686 171 G C -1.498 173.425 174.900 0.039 0.000 1.286 171 G CA -0.619 44.547 45.100 0.110 0.000 0.871 171 G HN 1.074 nan 8.290 nan 0.000 0.568 172 E N 0.503 120.732 120.200 0.049 0.000 2.373 172 E HA 0.572 4.922 4.350 -0.000 0.000 0.263 172 E C -1.886 174.704 176.600 -0.017 0.000 1.073 172 E CA -1.385 55.028 56.400 0.022 0.000 0.894 172 E CB 0.448 30.169 29.700 0.036 0.000 1.008 172 E HN 0.347 nan 8.360 nan 0.000 0.420 173 P HA 0.011 nan 4.420 nan 0.000 0.267 173 P C 0.394 177.676 177.300 -0.030 0.000 1.209 173 P CA 0.216 63.290 63.100 -0.044 0.000 0.763 173 P CB 0.459 32.142 31.700 -0.027 0.000 0.816 174 L N 1.237 122.439 121.223 -0.035 0.000 2.275 174 L HA -0.054 4.286 4.340 -0.000 0.000 0.215 174 L C 1.168 177.998 176.870 -0.066 0.000 1.119 174 L CA 1.204 56.022 54.840 -0.038 0.000 0.790 174 L CB -0.245 41.798 42.059 -0.026 0.000 0.919 174 L HN 0.510 nan 8.230 nan 0.000 0.443 175 c N -1.510 117.068 118.600 -0.036 0.000 3.259 175 c HA 0.374 4.943 4.570 -0.000 0.000 0.344 175 c C -1.748 172.324 174.090 -0.031 0.000 1.401 175 c CA -0.966 55.308 56.329 -0.091 0.000 1.219 175 c CB 1.856 44.218 42.510 -0.247 0.000 1.521 175 c HN 0.341 nan 8.230 nan 0.000 0.455 176 D N 0.721 121.087 120.400 -0.056 0.000 2.549 176 D HA 0.306 4.946 4.640 -0.000 0.000 0.251 176 D C 0.713 176.975 176.300 -0.062 0.000 1.153 176 D CA 0.186 54.163 54.000 -0.037 0.000 0.861 176 D CB 1.914 42.691 40.800 -0.038 0.000 1.207 176 D HN 0.748 nan 8.370 nan 0.000 0.543 177 S N 2.569 118.241 115.700 -0.045 0.000 2.723 177 S HA -0.065 4.405 4.470 -0.000 0.000 0.231 177 S C 0.695 175.253 174.600 -0.070 0.000 0.967 177 S CA -0.131 58.032 58.200 -0.062 0.000 0.958 177 S CB -0.332 62.863 63.200 -0.009 0.000 0.778 177 S HN 0.546 nan 8.310 nan 0.000 0.537 178 E N 1.466 121.614 120.200 -0.087 0.000 2.608 178 E HA 0.222 4.572 4.350 -0.000 0.000 0.259 178 E C 0.525 176.996 176.600 -0.216 0.000 0.951 178 E CA 0.073 56.389 56.400 -0.140 0.000 0.945 178 E CB 0.369 29.991 29.700 -0.130 0.000 0.916 178 E HN 0.620 nan 8.360 nan 0.000 0.477 179 A N 3.362 125.941 122.820 -0.402 0.000 2.520 179 A HA 0.216 4.536 4.320 -0.000 0.000 0.235 179 A C -0.301 177.034 177.584 -0.414 0.000 1.065 179 A CA -0.122 51.603 52.037 -0.520 0.000 0.764 179 A CB 0.712 18.983 19.000 -1.214 0.000 1.002 179 A HN 0.383 nan 8.150 nan 0.000 0.502 180 V N 2.317 122.088 119.914 -0.239 0.000 3.012 180 V HA 0.427 4.547 4.120 -0.000 0.000 0.307 180 V C -1.214 174.830 176.094 -0.085 0.000 1.166 180 V CA -0.622 61.589 62.300 -0.148 0.000 0.974 180 V CB 2.096 33.855 31.823 -0.107 0.000 1.040 180 V HN 0.954 nan 8.190 nan 0.000 0.428 181 L N 6.716 127.898 121.223 -0.069 0.000 2.262 181 L HA 0.674 5.013 4.340 -0.000 0.000 0.288 181 L C -0.272 176.615 176.870 0.029 0.000 1.035 181 L CA 0.265 55.080 54.840 -0.042 0.000 0.820 181 L CB 0.762 42.751 42.059 -0.117 0.000 1.204 181 L HN 0.597 nan 8.230 nan 0.000 0.424 182 I N 1.864 122.490 120.570 0.093 0.000 2.707 182 I HA 0.736 4.905 4.170 -0.000 0.000 0.309 182 I C -0.526 175.737 176.117 0.242 0.000 1.001 182 I CA -0.608 60.765 61.300 0.121 0.000 1.129 182 I CB 1.878 39.911 38.000 0.055 0.000 1.308 182 I HN 0.746 nan 8.210 nan 0.000 0.466 183 E N 2.981 123.277 120.200 0.161 0.000 2.378 183 E HA 0.482 4.831 4.350 -0.000 0.000 0.265 183 E C -0.799 175.785 176.600 -0.025 0.000 0.932 183 E CA -1.170 55.254 56.400 0.041 0.000 0.795 183 E CB 1.768 31.455 29.700 -0.022 0.000 1.296 183 E HN 0.683 nan 8.360 nan 0.000 0.438 195 A N 0.901 123.748 122.820 0.045 0.000 2.167 195 A HA 0.043 4.363 4.320 -0.000 0.000 0.214 195 A C 1.762 179.407 177.584 0.102 0.000 1.151 195 A CA 0.841 52.912 52.037 0.056 0.000 0.735 195 A CB -0.263 18.761 19.000 0.039 0.000 0.802 195 A HN 0.148 nan 8.150 nan 0.000 0.467 196 R N -0.368 120.203 120.500 0.118 0.000 2.210 196 R HA 0.029 4.369 4.340 -0.000 0.000 0.203 196 R C 0.700 177.114 176.300 0.191 0.000 1.010 196 R CA 1.018 57.262 56.100 0.240 0.000 1.008 196 R CB -0.035 30.383 30.300 0.197 0.000 0.923 196 R HN 0.341 nan 8.270 nan 0.000 0.469 197 D N 0.339 120.803 120.400 0.106 0.000 2.249 197 D HA -0.120 4.520 4.640 -0.000 0.000 0.205 197 D C 1.669 177.992 176.300 0.038 0.000 0.962 197 D CA 0.718 54.759 54.000 0.069 0.000 0.860 197 D CB -0.003 40.827 40.800 0.050 0.000 0.955 197 D HN 0.166 nan 8.370 nan 0.000 0.505 198 Q N 0.309 120.137 119.800 0.047 0.000 2.119 198 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 198 Q C 2.178 178.201 176.000 0.038 0.000 0.972 198 Q CA 0.595 56.418 55.803 0.032 0.000 0.847 198 Q CB -0.044 28.717 28.738 0.039 0.000 0.903 198 Q HN 0.293 nan 8.270 nan 0.000 0.433 199 L N 0.050 121.310 121.223 0.063 0.000 2.083 199 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 199 L C 2.145 178.961 176.870 -0.090 0.000 1.083 199 L CA 0.856 55.720 54.840 0.041 0.000 0.752 199 L CB -0.117 41.949 42.059 0.012 0.000 0.899 199 L HN 0.060 nan 8.230 nan 0.000 0.433 200 V N 0.076 119.904 119.914 -0.143 0.000 2.427 200 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 200 V C 2.712 178.718 176.094 -0.147 0.000 1.051 200 V CA 1.656 63.836 62.300 -0.200 0.000 1.048 200 V CB -0.817 30.928 31.823 -0.131 0.000 0.666 200 V HN 0.599 nan 8.190 nan 0.000 0.456 201 A N -0.367 122.395 122.820 -0.097 0.000 1.930 201 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 201 A C 2.316 179.816 177.584 -0.140 0.000 1.176 201 A CA 1.446 53.412 52.037 -0.119 0.000 0.632 201 A CB -0.419 18.538 19.000 -0.072 0.000 0.819 201 A HN 0.440 nan 8.150 nan 0.000 0.445 202 R N -0.538 119.904 120.500 -0.096 0.000 2.083 202 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 202 R C 1.907 178.149 176.300 -0.097 0.000 1.137 202 R CA 1.828 57.864 56.100 -0.107 0.000 0.951 202 R CB -0.497 29.779 30.300 -0.040 0.000 0.851 202 R HN 0.287 nan 8.270 nan 0.000 0.434 203 V N 0.513 120.384 119.914 -0.073 0.000 2.515 203 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 203 V C 2.330 178.340 176.094 -0.140 0.000 1.058 203 V CA 1.928 64.186 62.300 -0.070 0.000 1.064 203 V CB -0.404 31.366 31.823 -0.088 0.000 0.675 203 V HN 0.468 nan 8.190 nan 0.000 0.461 204 Q N 0.150 119.804 119.800 -0.244 0.000 2.083 204 Q HA -0.094 4.246 4.340 -0.000 0.000 0.198 204 Q C 2.258 177.959 176.000 -0.497 0.000 0.969 204 Q CA 1.647 57.171 55.803 -0.465 0.000 0.838 204 Q CB -0.426 27.970 28.738 -0.571 0.000 0.900 204 Q HN 0.598 nan 8.270 nan 0.000 0.436 205 G N 0.199 108.820 108.800 -0.297 0.000 2.450 205 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 205 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 205 G C 1.350 176.307 174.900 0.095 0.000 1.130 205 G CA 1.099 46.125 45.100 -0.123 0.000 0.760 205 G HN 0.289 nan 8.290 nan 0.000 0.557 206 V N 0.499 120.477 119.914 0.107 0.000 2.255 206 V HA -0.156 3.964 4.120 -0.000 0.000 0.243 206 V C 2.993 179.177 176.094 0.150 0.000 1.038 206 V CA 1.463 63.900 62.300 0.227 0.000 1.008 206 V CB -0.610 31.317 31.823 0.173 0.000 0.645 206 V HN 0.244 nan 8.190 nan 0.000 0.449 207 V N -0.400 119.555 119.914 0.068 0.000 2.282 207 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 207 V C 2.332 178.598 176.094 0.287 0.000 1.057 207 V CA 2.197 64.568 62.300 0.118 0.000 1.032 207 V CB -0.863 30.977 31.823 0.029 0.000 0.645 207 V HN 0.395 nan 8.190 nan 0.000 0.447 208 F N 1.499 121.512 119.950 0.106 0.000 2.146 208 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 208 F C 2.478 178.382 175.800 0.172 0.000 1.096 208 F CA 1.115 59.187 58.000 0.120 0.000 1.275 208 F CB -1.622 37.325 39.000 -0.089 0.000 1.008 208 F HN 0.220 nan 8.300 nan 0.000 0.480 209 G N -0.296 108.676 108.800 0.287 0.000 2.450 209 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 209 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 209 G C 1.341 176.312 174.900 0.119 0.000 1.130 209 G CA 0.784 45.963 45.100 0.131 0.000 0.760 209 G HN 0.515 nan 8.290 nan 0.000 0.557 210 Q N -0.686 119.211 119.800 0.162 0.000 2.424 210 Q HA 0.179 4.519 4.340 -0.000 0.000 0.204 210 Q C 1.807 177.897 176.000 0.149 0.000 0.933 210 Q CA 0.469 56.350 55.803 0.131 0.000 0.929 210 Q CB 0.186 28.990 28.738 0.111 0.000 1.037 210 Q HN 0.364 nan 8.270 nan 0.000 0.511 211 Q N -0.642 119.307 119.800 0.249 0.000 2.280 211 Q HA 0.199 4.539 4.340 -0.000 0.000 0.228 211 Q C -0.479 175.455 176.000 -0.110 0.000 0.857 211 Q CA 0.305 56.176 55.803 0.113 0.000 0.939 211 Q CB 0.912 29.752 28.738 0.169 0.000 1.114 211 Q HN 0.351 nan 8.270 nan 0.000 0.514 212 Y N -0.188 120.148 120.300 0.060 0.000 2.536 212 Y HA 0.534 5.084 4.550 -0.000 0.000 0.347 212 Y C -0.095 175.823 175.900 0.030 0.000 1.000 212 Y CA -0.877 57.243 58.100 0.032 0.000 1.051 212 Y CB 1.699 40.166 38.460 0.012 0.000 1.259 212 Y HN -0.200 nan 8.280 nan 0.000 0.468 213 L N 1.878 123.206 121.223 0.175 0.000 2.279 213 L HA 0.598 4.938 4.340 -0.000 0.000 0.262 213 L C -0.800 176.145 176.870 0.126 0.000 1.019 213 L CA -1.329 53.581 54.840 0.116 0.000 0.823 213 L CB 1.703 43.800 42.059 0.062 0.000 1.358 213 L HN 0.550 nan 8.230 nan 0.000 0.432 214 M N 1.730 121.385 119.600 0.093 0.000 2.209 214 M HA 0.440 4.920 4.480 -0.000 0.000 0.355 214 M C -1.415 174.939 176.300 0.090 0.000 1.171 214 M CA 0.183 55.537 55.300 0.090 0.000 1.069 214 M CB 0.739 33.380 32.600 0.069 0.000 1.622 214 M HN 0.335 nan 8.290 nan 0.000 0.459 215 L N 4.099 125.393 121.223 0.119 0.000 2.307 215 L HA 0.489 4.829 4.340 -0.000 0.000 0.284 215 L C -0.811 176.177 176.870 0.197 0.000 1.023 215 L CA -0.514 54.422 54.840 0.160 0.000 0.810 215 L CB 1.599 43.772 42.059 0.189 0.000 1.231 215 L HN 0.658 nan 8.230 nan 0.000 0.423 216 D N 3.534 124.044 120.400 0.184 0.000 2.408 216 D HA 0.406 5.046 4.640 -0.000 0.000 0.243 216 D C -1.476 174.958 176.300 0.223 0.000 1.075 216 D CA -0.029 54.041 54.000 0.116 0.000 0.832 216 D CB 1.679 42.517 40.800 0.063 0.000 1.162 216 D HN 0.337 nan 8.370 nan 0.000 0.515 217 Y N -0.275 120.039 120.300 0.023 0.000 2.615 217 Y HA 0.521 5.070 4.550 -0.000 0.000 0.341 217 Y C -1.198 174.731 175.900 0.048 0.000 1.089 217 Y CA -1.187 56.932 58.100 0.030 0.000 1.049 217 Y CB 1.171 39.657 38.460 0.043 0.000 1.296 217 Y HN -0.076 nan 8.280 nan 0.000 0.470 218 D N 1.716 122.231 120.400 0.192 0.000 2.280 218 D HA 0.362 5.001 4.640 -0.000 0.000 0.236 218 D C -1.244 175.331 176.300 0.459 0.000 1.082 218 D CA 0.026 54.100 54.000 0.123 0.000 0.834 218 D CB 1.586 42.338 40.800 -0.081 0.000 1.100 218 D HN 0.850 nan 8.370 nan 0.000 0.486 219 C N 4.536 124.129 119.300 0.488 0.000 2.507 219 C HA 0.686 5.146 4.460 -0.000 0.000 0.319 219 C C -2.712 172.466 174.990 0.314 0.000 1.208 219 C CA -2.401 56.909 59.018 0.488 0.000 1.619 219 C CB 1.257 29.215 27.740 0.364 0.000 2.230 219 C HN 0.366 nan 8.230 nan 0.000 0.492 220 P HA 0.322 nan 4.420 nan 0.000 0.279 220 P C 0.307 177.409 177.300 -0.331 0.000 1.239 220 P CA -0.075 62.557 63.100 -0.780 0.000 0.789 220 P CB 0.581 31.715 31.700 -0.944 0.000 0.933 221 R N 2.688 122.997 120.500 -0.319 0.000 2.154 221 R HA -0.176 4.164 4.340 -0.000 0.000 0.248 221 R C 1.770 177.992 176.300 -0.130 0.000 1.155 221 R CA 2.513 58.517 56.100 -0.159 0.000 0.979 221 R CB -1.250 28.963 30.300 -0.145 0.000 0.869 221 R HN 0.574 nan 8.270 nan 0.000 0.452 222 S N -2.027 113.573 115.700 -0.167 0.000 2.558 222 S HA 0.190 4.660 4.470 -0.000 0.000 0.217 222 S C 1.533 176.084 174.600 -0.082 0.000 0.975 222 S CA 0.300 58.434 58.200 -0.110 0.000 0.912 222 S CB 0.548 63.676 63.200 -0.119 0.000 0.776 222 S HN 0.310 nan 8.310 nan 0.000 0.526 223 A N 0.897 123.665 122.820 -0.087 0.000 2.348 223 A HA 0.495 4.815 4.320 -0.000 0.000 0.224 223 A C 1.642 179.229 177.584 0.004 0.000 1.227 223 A CA -0.156 51.859 52.037 -0.037 0.000 0.885 223 A CB -0.460 18.521 19.000 -0.033 0.000 0.933 223 A HN 0.411 nan 8.150 nan 0.000 0.506 224 L N 0.794 122.013 121.223 -0.006 0.000 2.034 224 L HA -0.285 4.055 4.340 -0.000 0.000 0.217 224 L C 2.509 179.393 176.870 0.024 0.000 1.077 224 L CA 2.773 57.621 54.840 0.014 0.000 0.769 224 L CB -0.327 41.727 42.059 -0.008 0.000 0.890 224 L HN 0.502 nan 8.230 nan 0.000 0.435 225 K N -0.197 120.207 120.400 0.008 0.000 1.985 225 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 225 K C 2.063 178.675 176.600 0.019 0.000 1.047 225 K CA 1.881 58.173 56.287 0.009 0.000 0.932 225 K CB -0.868 31.632 32.500 -0.001 0.000 0.716 225 K HN 0.273 nan 8.250 nan 0.000 0.439 226 K N 1.342 121.752 120.400 0.017 0.000 2.044 226 K HA -0.085 4.235 4.320 -0.000 0.000 0.210 226 K C 2.388 179.012 176.600 0.041 0.000 1.049 226 K CA 1.797 58.096 56.287 0.021 0.000 0.927 226 K CB -0.591 31.916 32.500 0.012 0.000 0.713 226 K HN 0.363 nan 8.250 nan 0.000 0.443 227 A N 0.706 123.568 122.820 0.071 0.000 1.940 227 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 227 A C 2.250 179.918 177.584 0.141 0.000 1.176 227 A CA 2.306 54.426 52.037 0.139 0.000 0.631 227 A CB -1.108 18.044 19.000 0.253 0.000 0.814 227 A HN 0.527 nan 8.150 nan 0.000 0.446 228 T N -3.527 111.083 114.554 0.093 0.000 3.054 228 T HA 0.378 4.727 4.350 -0.000 0.000 0.259 228 T C 1.721 176.452 174.700 0.052 0.000 1.092 228 T CA 1.023 63.169 62.100 0.076 0.000 1.121 228 T CB -0.131 68.764 68.868 0.045 0.000 0.912 228 T HN 0.488 nan 8.240 nan 0.000 0.489 229 A N 0.779 123.622 122.820 0.039 0.000 2.119 229 A HA 0.326 4.646 4.320 -0.000 0.000 0.217 229 A C 2.077 179.678 177.584 0.028 0.000 1.153 229 A CA 0.517 52.571 52.037 0.028 0.000 0.692 229 A CB -0.664 18.347 19.000 0.019 0.000 0.799 229 A HN 0.563 nan 8.150 nan 0.000 0.458 230 I N -0.362 120.229 120.570 0.034 0.000 2.585 230 I HA -0.044 4.126 4.170 -0.000 0.000 0.254 230 I C 0.809 176.944 176.117 0.030 0.000 1.129 230 I CA 1.501 62.810 61.300 0.015 0.000 1.455 230 I CB 0.312 38.303 38.000 -0.014 0.000 1.111 230 I HN 0.352 nan 8.210 nan 0.000 0.433 231 T N -2.205 112.390 114.554 0.069 0.000 3.150 231 T HA 0.359 4.709 4.350 -0.000 0.000 0.383 231 T C -2.163 172.587 174.700 0.083 0.000 1.313 231 T CA -1.752 60.403 62.100 0.091 0.000 1.235 231 T CB 1.091 70.052 68.868 0.156 0.000 1.088 231 T HN -0.137 nan 8.240 nan 0.000 0.556 232 P HA 0.167 nan 4.420 nan 0.000 0.229 232 P C 1.184 178.493 177.300 0.015 0.000 1.160 232 P CA 0.949 64.068 63.100 0.031 0.000 0.777 232 P CB -0.380 31.336 31.700 0.026 0.000 0.814 233 G N 0.066 108.888 108.800 0.036 0.000 2.915 233 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.337 233 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.337 233 G C -0.463 174.403 174.900 -0.057 0.000 1.477 233 G CA -0.782 44.318 45.100 -0.000 0.000 0.916 233 G HN 0.174 nan 8.290 nan 0.000 0.550 237 P HA 0.143 nan 4.420 nan 0.000 0.266 237 P C -0.143 177.113 177.300 -0.073 0.000 1.186 237 P CA 0.407 63.464 63.100 -0.071 0.000 0.767 237 P CB 0.376 32.054 31.700 -0.036 0.000 0.820 238 T N 2.979 117.488 114.554 -0.074 0.000 2.856 238 T HA 0.494 4.844 4.350 -0.000 0.000 0.292 238 T C 0.217 174.870 174.700 -0.077 0.000 0.980 238 T CA -0.180 61.877 62.100 -0.072 0.000 1.091 238 T CB 0.078 68.906 68.868 -0.068 0.000 0.936 238 T HN 0.183 nan 8.240 nan 0.000 0.503 239 I N 2.642 123.174 120.570 -0.064 0.000 2.468 239 I HA 0.547 4.717 4.170 -0.000 0.000 0.285 239 I C -0.272 175.817 176.117 -0.047 0.000 1.039 239 I CA -1.043 60.219 61.300 -0.062 0.000 1.074 239 I CB 1.608 39.579 38.000 -0.048 0.000 1.228 239 I HN 0.599 nan 8.210 nan 0.000 0.436 240 A N 8.048 130.840 122.820 -0.047 0.000 2.323 240 A HA 0.767 5.086 4.320 -0.000 0.000 0.305 240 A C -2.723 174.854 177.584 -0.013 0.000 1.275 240 A CA -1.581 50.439 52.037 -0.029 0.000 0.804 240 A CB 0.604 19.585 19.000 -0.032 0.000 1.152 240 A HN 0.338 nan 8.150 nan 0.000 0.487 241 P HA 0.250 nan 4.420 nan 0.000 0.267 241 P C -0.382 176.933 177.300 0.025 0.000 1.205 241 P CA 0.221 63.332 63.100 0.018 0.000 0.765 241 P CB 0.531 32.239 31.700 0.012 0.000 0.828 242 L N 2.094 123.348 121.223 0.051 0.000 2.416 242 L HA 0.410 4.750 4.340 -0.000 0.000 0.262 242 L C 1.801 178.703 176.870 0.054 0.000 1.093 242 L CA -0.684 54.185 54.840 0.049 0.000 0.801 242 L CB 0.587 42.693 42.059 0.078 0.000 1.191 242 L HN 0.343 nan 8.230 nan 0.000 0.459 243 A N 0.019 122.861 122.820 0.037 0.000 2.019 243 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 243 A C 0.879 178.496 177.584 0.054 0.000 1.164 243 A CA 0.957 53.014 52.037 0.034 0.000 0.644 243 A CB -0.388 18.624 19.000 0.020 0.000 0.805 243 A HN 0.786 nan 8.150 nan 0.000 0.449 244 D N -0.391 120.061 120.400 0.087 0.000 2.338 244 D HA 0.221 4.861 4.640 -0.000 0.000 0.255 244 D C -1.856 174.526 176.300 0.136 0.000 1.237 244 D CA -2.035 52.043 54.000 0.131 0.000 0.883 244 D CB 1.152 42.087 40.800 0.225 0.000 1.087 244 D HN 0.040 nan 8.370 nan 0.000 0.485 245 P HA -0.057 nan 4.420 nan 0.000 0.225 245 P C 0.425 177.743 177.300 0.029 0.000 1.148 245 P CA 0.650 63.778 63.100 0.047 0.000 0.779 245 P CB 0.389 32.104 31.700 0.025 0.000 0.780 246 D N -2.461 117.965 120.400 0.043 0.000 2.340 246 D HA 0.035 4.675 4.640 -0.000 0.000 0.220 246 D C 0.021 176.177 176.300 -0.240 0.000 1.039 246 D CA 0.452 54.385 54.000 -0.112 0.000 0.866 246 D CB 0.061 40.775 40.800 -0.144 0.000 0.913 246 D HN 0.215 nan 8.370 nan 0.000 0.523 247 W N -0.546 120.752 121.300 -0.004 0.000 2.962 247 W HA 0.558 5.218 4.660 -0.000 0.000 0.341 247 W C -0.707 175.800 176.519 -0.021 0.000 1.155 247 W CA -0.812 56.529 57.345 -0.007 0.000 1.165 247 W CB 1.629 31.087 29.460 -0.004 0.000 1.435 247 W HN -0.520 nan 8.180 nan 0.000 0.546 248 V N 1.816 121.886 119.914 0.260 0.000 2.817 248 V HA 0.698 4.818 4.120 -0.000 0.000 0.303 248 V C -0.785 175.345 176.094 0.059 0.000 1.151 248 V CA -1.053 61.309 62.300 0.103 0.000 0.929 248 V CB 1.778 33.629 31.823 0.046 0.000 1.030 248 V HN 0.656 nan 8.190 nan 0.000 0.427 249 A N 6.365 129.176 122.820 -0.015 0.000 2.328 249 A HA 0.857 5.177 4.320 -0.000 0.000 0.284 249 A C -0.671 176.803 177.584 -0.183 0.000 1.160 249 A CA -0.163 51.819 52.037 -0.092 0.000 0.818 249 A CB 0.275 19.233 19.000 -0.069 0.000 1.087 249 A HN 0.722 nan 8.150 nan 0.000 0.504 250 I N 1.911 122.254 120.570 -0.379 0.000 2.509 250 I HA 0.447 4.617 4.170 -0.000 0.000 0.293 250 I C 0.143 176.030 176.117 -0.384 0.000 1.020 250 I CA -0.375 60.658 61.300 -0.446 0.000 1.088 250 I CB 2.112 39.674 38.000 -0.730 0.000 1.267 250 I HN 0.655 nan 8.210 nan 0.000 0.430 251 R N 4.768 125.158 120.500 -0.183 0.000 2.422 251 R HA 0.779 5.119 4.340 -0.000 0.000 0.307 251 R C -1.238 175.051 176.300 -0.018 0.000 1.004 251 R CA -0.590 55.469 56.100 -0.068 0.000 0.882 251 R CB 1.966 32.240 30.300 -0.044 0.000 1.164 251 R HN 0.696 nan 8.270 nan 0.000 0.489 252 A N 3.952 126.807 122.820 0.059 0.000 2.414 252 A HA 0.521 4.841 4.320 -0.000 0.000 0.306 252 A C -0.510 177.130 177.584 0.094 0.000 1.054 252 A CA -0.776 51.301 52.037 0.067 0.000 0.724 252 A CB 1.097 20.158 19.000 0.101 0.000 1.267 252 A HN 0.617 nan 8.150 nan 0.000 0.418 253 L N 1.979 123.240 121.223 0.064 0.000 2.453 253 L HA 0.441 4.781 4.340 -0.000 0.000 0.272 253 L C 0.185 177.190 176.870 0.224 0.000 1.182 253 L CA -0.236 54.682 54.840 0.131 0.000 0.858 253 L CB 0.672 42.756 42.059 0.042 0.000 1.120 253 L HN 0.641 nan 8.230 nan 0.000 0.474 254 V N 1.114 121.193 119.914 0.275 0.000 3.007 254 V HA 0.624 4.743 4.120 -0.000 0.000 0.311 254 V C -2.711 173.400 176.094 0.029 0.000 1.120 254 V CA -2.678 59.730 62.300 0.181 0.000 0.980 254 V CB 1.864 33.733 31.823 0.078 0.000 1.033 254 V HN 0.469 nan 8.190 nan 0.000 0.429 255 P HA 0.267 nan 4.420 nan 0.000 0.268 255 P C 0.317 177.467 177.300 -0.251 0.000 1.204 255 P CA -0.068 62.726 63.100 -0.511 0.000 0.768 255 P CB 0.604 32.089 31.700 -0.358 0.000 0.842 256 R N 4.005 124.360 120.500 -0.241 0.000 2.115 256 R HA -0.089 4.251 4.340 -0.000 0.000 0.226 256 R C 1.809 178.058 176.300 -0.086 0.000 1.100 256 R CA 0.962 56.996 56.100 -0.110 0.000 0.980 256 R CB 0.040 30.292 30.300 -0.081 0.000 0.875 256 R HN 0.428 nan 8.270 nan 0.000 0.445 257 R N 0.559 120.999 120.500 -0.101 0.000 2.280 257 R HA -0.053 4.287 4.340 -0.000 0.000 0.207 257 R C -0.433 175.833 176.300 -0.057 0.000 1.043 257 R CA 1.172 57.234 56.100 -0.063 0.000 1.006 257 R CB -0.142 30.126 30.300 -0.053 0.000 0.885 257 R HN 0.267 nan 8.270 nan 0.000 0.467 258 D N 0.012 120.371 120.400 -0.068 0.000 2.945 258 D HA 0.047 4.687 4.640 -0.000 0.000 0.366 258 D C 0.726 176.999 176.300 -0.046 0.000 1.352 258 D CA -0.469 53.502 54.000 -0.050 0.000 0.810 258 D CB 0.501 41.274 40.800 -0.045 0.000 1.170 258 D HN -0.077 nan 8.370 nan 0.000 0.461 259 V N 0.690 120.577 119.914 -0.044 0.000 2.379 259 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 259 V C 1.370 177.443 176.094 -0.035 0.000 1.044 259 V CA 1.903 64.181 62.300 -0.036 0.000 1.036 259 V CB -0.420 31.387 31.823 -0.026 0.000 0.664 259 V HN 0.169 nan 8.190 nan 0.000 0.453 260 N N 0.746 119.428 118.700 -0.030 0.000 2.120 260 N HA -0.083 4.657 4.740 -0.000 0.000 0.188 260 N C 1.820 177.310 175.510 -0.033 0.000 1.024 260 N CA 1.620 54.653 53.050 -0.029 0.000 0.852 260 N CB -0.681 37.793 38.487 -0.021 0.000 1.003 260 N HN 0.559 nan 8.380 nan 0.000 0.424 261 G N 0.837 109.618 108.800 -0.032 0.000 2.404 261 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.215 261 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.215 261 G C 1.472 176.347 174.900 -0.042 0.000 1.174 261 G CA 0.520 45.601 45.100 -0.032 0.000 0.780 261 G HN 0.215 nan 8.290 nan 0.000 0.537 262 I N 0.606 121.147 120.570 -0.047 0.000 2.151 262 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 262 I C 2.954 179.015 176.117 -0.094 0.000 1.080 262 I CA 1.367 62.629 61.300 -0.064 0.000 1.339 262 I CB -0.204 37.763 38.000 -0.056 0.000 1.039 262 I HN 0.186 nan 8.210 nan 0.000 0.409 263 M N -0.122 119.428 119.600 -0.084 0.000 2.159 263 M HA -0.213 4.267 4.480 -0.000 0.000 0.263 263 M C 1.681 177.930 176.300 -0.086 0.000 1.063 263 M CA 1.568 56.808 55.300 -0.100 0.000 1.110 263 M CB -0.526 32.034 32.600 -0.065 0.000 1.374 263 M HN 0.160 nan 8.290 nan 0.000 0.411 264 D N 0.464 120.829 120.400 -0.059 0.000 2.144 264 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 264 D C 1.856 178.126 176.300 -0.049 0.000 0.978 264 D CA 1.149 55.123 54.000 -0.044 0.000 0.833 264 D CB -0.200 40.582 40.800 -0.031 0.000 0.961 264 D HN 0.424 nan 8.370 nan 0.000 0.470 265 E N -0.167 119.998 120.200 -0.059 0.000 2.085 265 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 265 E C 1.939 178.497 176.600 -0.070 0.000 0.994 265 E CA 0.420 56.786 56.400 -0.056 0.000 0.801 265 E CB 0.027 29.695 29.700 -0.054 0.000 0.743 265 E HN 0.090 nan 8.360 nan 0.000 0.453 266 L N 0.733 121.881 121.223 -0.126 0.000 2.012 266 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 266 L C 2.367 179.195 176.870 -0.071 0.000 1.073 266 L CA 2.023 56.764 54.840 -0.165 0.000 0.748 266 L CB -1.292 40.545 42.059 -0.371 0.000 0.891 266 L HN 0.095 nan 8.230 nan 0.000 0.431 267 A N -0.929 121.856 122.820 -0.057 0.000 1.978 267 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 267 A C 2.373 179.959 177.584 0.003 0.000 1.170 267 A CA 1.790 53.821 52.037 -0.011 0.000 0.636 267 A CB -0.754 18.238 19.000 -0.013 0.000 0.810 267 A HN 0.415 nan 8.150 nan 0.000 0.448 268 A N -0.030 122.783 122.820 -0.011 0.000 2.119 268 A HA 0.184 4.504 4.320 -0.000 0.000 0.216 268 A C 1.726 179.310 177.584 0.001 0.000 1.152 268 A CA 1.033 53.068 52.037 -0.004 0.000 0.708 268 A CB -0.591 18.402 19.000 -0.011 0.000 0.805 268 A HN 0.999 nan 8.150 nan 0.000 0.460 269 I N -5.411 115.160 120.570 0.002 0.000 3.914 269 I HA 0.547 4.716 4.170 -0.000 0.000 0.333 269 I C 0.952 177.084 176.117 0.025 0.000 1.449 269 I CA 0.444 61.747 61.300 0.006 0.000 1.135 269 I CB 0.039 38.041 38.000 0.002 0.000 1.073 269 I HN 0.242 nan 8.210 nan 0.000 0.401 270 G N 1.344 110.178 108.800 0.056 0.000 2.175 270 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.244 270 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.244 270 G C 0.493 175.529 174.900 0.227 0.000 0.982 270 G CA -0.098 45.069 45.100 0.112 0.000 0.641 270 G HN 0.932 nan 8.290 nan 0.000 0.527 271 A N -0.006 122.930 122.820 0.193 0.000 2.483 271 A HA 0.586 4.906 4.320 -0.000 0.000 0.238 271 A C 0.657 178.377 177.584 0.227 0.000 1.070 271 A CA 0.740 52.947 52.037 0.284 0.000 0.770 271 A CB 0.466 19.559 19.000 0.155 0.000 1.008 271 A HN 0.307 nan 8.150 nan 0.000 0.497 272 K N 0.104 120.647 120.400 0.238 0.000 2.409 272 K HA 0.649 4.969 4.320 -0.000 0.000 0.252 272 K C 0.273 176.910 176.600 0.062 0.000 1.036 272 K CA -0.259 56.081 56.287 0.088 0.000 0.871 272 K CB 1.545 34.029 32.500 -0.027 0.000 1.374 272 K HN 1.602 nan 8.250 nan 0.000 0.459 273 A N 1.084 123.906 122.820 0.004 0.000 2.352 273 A HA -0.196 4.124 4.320 -0.000 0.000 0.286 273 A C 0.177 177.799 177.584 0.063 0.000 1.415 273 A CA 0.608 52.651 52.037 0.010 0.000 0.784 273 A CB -2.090 16.890 19.000 -0.033 0.000 1.065 273 A HN 0.483 nan 8.150 nan 0.000 0.378 274 I N 0.092 120.706 120.570 0.073 0.000 2.505 274 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 274 I C 0.195 176.346 176.117 0.058 0.000 1.104 274 I CA -0.199 61.153 61.300 0.088 0.000 1.387 274 I CB 0.706 38.714 38.000 0.014 0.000 1.404 274 I HN 0.408 nan 8.210 nan 0.000 0.528 275 L N 7.757 129.027 121.223 0.080 0.000 2.372 275 L HA 0.676 5.016 4.340 -0.000 0.000 0.274 275 L C -0.333 176.573 176.870 0.059 0.000 0.988 275 L CA -0.629 54.244 54.840 0.054 0.000 0.833 275 L CB 1.321 43.410 42.059 0.050 0.000 1.236 275 L HN 0.613 nan 8.230 nan 0.000 0.410 276 A N 3.591 126.434 122.820 0.039 0.000 2.292 276 A HA 0.872 5.191 4.320 -0.000 0.000 0.319 276 A C -0.525 177.079 177.584 0.032 0.000 1.206 276 A CA -0.183 51.878 52.037 0.039 0.000 0.835 276 A CB 0.741 19.755 19.000 0.024 0.000 1.164 276 A HN 0.861 nan 8.150 nan 0.000 0.505 277 S N 1.958 117.680 115.700 0.038 0.000 2.541 277 S HA 0.552 5.022 4.470 -0.000 0.000 0.280 277 S C -1.067 173.550 174.600 0.030 0.000 1.112 277 S CA -1.029 57.188 58.200 0.028 0.000 0.925 277 S CB 1.228 64.443 63.200 0.024 0.000 1.067 277 S HN 0.601 nan 8.310 nan 0.000 0.479 278 D N 1.720 122.130 120.400 0.017 0.000 2.443 278 D HA 0.366 5.006 4.640 -0.000 0.000 0.234 278 D C 0.416 176.719 176.300 0.005 0.000 1.172 278 D CA 0.333 54.340 54.000 0.011 0.000 0.878 278 D CB 0.302 41.097 40.800 -0.010 0.000 1.204 278 D HN 0.742 nan 8.370 nan 0.000 0.453 279 I N -2.695 117.874 120.570 -0.001 0.000 2.934 279 I HA 0.492 4.662 4.170 -0.000 0.000 0.306 279 I C 0.518 176.567 176.117 -0.114 0.000 1.110 279 I CA -1.012 60.271 61.300 -0.029 0.000 1.019 279 I CB 2.350 40.366 38.000 0.027 0.000 1.227 279 I HN -0.056 nan 8.210 nan 0.000 0.434 280 R N 1.942 122.292 120.500 -0.249 0.000 2.040 280 R HA 0.453 4.793 4.340 -0.000 0.000 0.209 280 R C -0.365 175.446 176.300 -0.815 0.000 1.281 280 R CA 1.009 56.719 56.100 -0.649 0.000 1.064 280 R CB -0.251 29.489 30.300 -0.934 0.000 0.950 280 R HN 0.662 nan 8.270 nan 0.000 0.462 281 F N -1.553 118.406 119.950 0.014 0.000 2.675 281 F HA 0.501 5.028 4.527 -0.000 0.000 0.324 281 F C -0.355 175.419 175.800 -0.043 0.000 1.106 281 F CA -1.147 56.844 58.000 -0.015 0.000 0.970 281 F CB 1.216 40.188 39.000 -0.047 0.000 1.385 281 F HN -0.187 nan 8.300 nan 0.000 0.489 282 C N 0.825 120.161 119.300 0.061 0.000 2.626 282 C HA 0.761 5.221 4.460 -0.000 0.000 0.310 282 C C -0.619 174.148 174.990 -0.372 0.000 1.191 282 C CA -0.818 58.045 59.018 -0.259 0.000 1.517 282 C CB 1.790 29.176 27.740 -0.590 0.000 2.102 282 C HN 0.773 nan 8.230 nan 0.000 0.479 283 R N 2.328 122.607 120.500 -0.367 0.000 2.513 283 R HA 0.615 4.955 4.340 -0.000 0.000 0.283 283 R C -1.068 175.185 176.300 -0.078 0.000 1.535 283 R CA -0.105 55.858 56.100 -0.229 0.000 1.315 283 R CB -0.152 30.114 30.300 -0.058 0.000 1.163 283 R HN 0.614 nan 8.270 nan 0.000 0.573 284 F N 0.000 120.005 119.950 0.092 0.000 2.286 284 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 284 F CA 0.000 58.039 58.000 0.066 0.000 1.383 284 F CB 0.000 39.030 39.000 0.050 0.000 1.145 284 F HN 0.000 nan 8.300 nan 0.000 0.574