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 3hrt_1_B DATA FIRST_RESID 6 DATA SEQUENCE EDYLKCLYEL GTXXNKITNK EIAQLMQVSP PAVTEMMKKL LAEELLIKDK DATA SEQUENCE KAGYLLTDLG LKLVSDLYRK HRLIEVFLVH HLGYTTEEIH EEAEVLEHTV DATA SEQUENCE SDHFVERLDQ LLDYPKACPH GGTIPAKGEL LVEKHKLTLE EAKEKGDYIL DATA SEQUENCE ARVHDNFDLL TYLERNGLQV GKTIRFLGYD DFSHLYSLEV DGQEIQLAQP DATA SEQUENCE IAQQIYVEK 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.639 176.600 0.066 0.000 1.382 6 E CA 0.000 56.426 56.400 0.043 0.000 0.976 6 E CB 0.000 29.712 29.700 0.019 0.000 0.812 7 D N -0.116 120.343 120.400 0.099 0.000 2.301 7 D HA -0.001 4.642 4.640 0.006 0.000 0.206 7 D C 1.416 177.783 176.300 0.111 0.000 0.979 7 D CA 0.546 54.598 54.000 0.087 0.000 0.874 7 D CB 0.122 40.970 40.800 0.079 0.000 0.968 7 D HN 0.164 nan 8.370 nan 0.000 0.510 8 Y N 1.582 121.883 120.300 0.002 0.000 2.269 8 Y HA 0.056 4.609 4.550 0.005 0.000 0.294 8 Y C 2.425 178.342 175.900 0.028 0.000 1.120 8 Y CA 0.434 58.540 58.100 0.010 0.000 1.159 8 Y CB -0.351 38.102 38.460 -0.011 0.000 1.024 8 Y HN -0.145 nan 8.280 nan 0.000 0.532 9 L N -0.000 121.328 121.223 0.175 0.000 2.270 9 L HA -0.322 4.022 4.340 0.006 0.000 0.217 9 L C 1.854 178.808 176.870 0.141 0.000 1.107 9 L CA 1.653 56.569 54.840 0.126 0.000 0.772 9 L CB -0.796 41.316 42.059 0.088 0.000 0.902 9 L HN 0.270 nan 8.230 nan 0.000 0.439 10 K N -0.608 119.868 120.400 0.127 0.000 2.211 10 K HA -0.149 4.174 4.320 0.006 0.000 0.203 10 K C 2.237 178.956 176.600 0.198 0.000 1.050 10 K CA 1.432 57.817 56.287 0.163 0.000 0.945 10 K CB -0.367 32.191 32.500 0.097 0.000 0.732 10 K HN 0.368 nan 8.250 nan 0.000 0.451 11 C N 0.545 119.915 119.300 0.116 0.000 2.519 11 C HA 0.121 4.585 4.460 0.006 0.000 0.281 11 C C 2.210 177.271 174.990 0.117 0.000 1.331 11 C CA -0.103 58.971 59.018 0.095 0.000 1.725 11 C CB -0.695 27.038 27.740 -0.012 0.000 2.079 11 C HN 0.319 nan 8.230 nan 0.000 0.496 12 L N 0.733 122.033 121.223 0.127 0.000 2.137 12 L HA -0.150 4.194 4.340 0.006 0.000 0.213 12 L C 2.290 179.233 176.870 0.121 0.000 1.085 12 L CA 2.289 57.201 54.840 0.120 0.000 0.760 12 L CB -1.363 40.763 42.059 0.113 0.000 0.893 12 L HN 0.608 nan 8.230 nan 0.000 0.434 13 Y N 0.301 120.626 120.300 0.042 0.000 2.184 13 Y HA -0.205 4.346 4.550 0.002 0.000 0.290 13 Y C 2.605 178.512 175.900 0.011 0.000 1.129 13 Y CA 1.636 59.743 58.100 0.010 0.000 1.144 13 Y CB -0.022 38.423 38.460 -0.025 0.000 0.995 13 Y HN 0.176 nan 8.280 nan 0.000 0.513 14 E N 0.734 120.977 120.200 0.071 0.000 2.204 14 E HA -0.128 4.226 4.350 0.006 0.000 0.194 14 E C 1.638 178.173 176.600 -0.109 0.000 0.989 14 E CA 1.541 57.946 56.400 0.008 0.000 0.824 14 E CB -0.487 29.350 29.700 0.228 0.000 0.756 14 E HN 0.638 nan 8.360 nan 0.000 0.477 15 L N -2.977 118.199 121.223 -0.078 0.000 2.591 15 L HA 0.427 4.771 4.340 0.006 0.000 0.228 15 L C 1.948 178.756 176.870 -0.103 0.000 1.133 15 L CA 0.967 55.761 54.840 -0.076 0.000 0.880 15 L CB -0.723 41.321 42.059 -0.024 0.000 1.033 15 L HN 0.022 nan 8.230 nan 0.000 0.450 16 G N -0.045 108.655 108.800 -0.166 0.000 2.653 16 G HA2 -0.050 3.914 3.960 0.006 0.000 0.212 16 G HA3 -0.050 3.914 3.960 0.006 0.000 0.212 16 G C 0.590 175.400 174.900 -0.150 0.000 1.138 16 G CA 0.816 45.818 45.100 -0.162 0.000 0.782 16 G HN 0.473 nan 8.290 nan 0.000 0.535 21 K N 0.994 121.385 120.400 -0.014 0.000 2.355 21 K HA 0.394 4.717 4.320 0.006 0.000 0.270 21 K C -0.538 176.066 176.600 0.005 0.000 1.003 21 K CA 0.404 56.684 56.287 -0.012 0.000 0.957 21 K CB 0.515 33.005 32.500 -0.018 0.000 0.939 21 K HN 0.313 nan 8.250 nan 0.000 0.482 22 I N 1.455 122.030 120.570 0.007 0.000 2.608 22 I HA 0.265 4.438 4.170 0.006 0.000 0.295 22 I C -0.192 175.941 176.117 0.028 0.000 1.049 22 I CA -0.576 60.757 61.300 0.055 0.000 1.063 22 I CB 2.400 40.486 38.000 0.144 0.000 1.248 22 I HN 0.716 nan 8.210 nan 0.000 0.424 23 T N -0.168 114.431 114.554 0.075 0.000 2.864 23 T HA 0.325 4.678 4.350 0.006 0.000 0.299 23 T C -0.001 174.776 174.700 0.127 0.000 1.166 23 T CA -0.905 61.233 62.100 0.062 0.000 1.007 23 T CB 1.374 70.261 68.868 0.032 0.000 1.219 23 T HN 0.345 nan 8.240 nan 0.000 0.506 24 N N 0.581 119.350 118.700 0.114 0.000 2.523 24 N HA 0.128 4.871 4.740 0.006 0.000 0.208 24 N C 0.375 175.933 175.510 0.080 0.000 1.313 24 N CA 0.122 53.240 53.050 0.114 0.000 0.853 24 N CB -0.258 38.284 38.487 0.092 0.000 1.090 24 N HN 0.581 nan 8.380 nan 0.000 0.463 25 K N -0.675 119.773 120.400 0.079 0.000 2.582 25 K HA 0.153 4.476 4.320 0.006 0.000 0.204 25 K C 0.246 176.884 176.600 0.064 0.000 1.221 25 K CA -0.070 56.255 56.287 0.062 0.000 1.048 25 K CB 0.917 33.441 32.500 0.041 0.000 1.011 25 K HN 0.019 nan 8.250 nan 0.000 0.597 26 E N 1.188 121.437 120.200 0.082 0.000 2.400 26 E HA 0.001 4.355 4.350 0.006 0.000 0.195 26 E C 1.958 178.623 176.600 0.110 0.000 1.012 26 E CA 0.456 56.903 56.400 0.078 0.000 0.875 26 E CB 0.161 29.907 29.700 0.076 0.000 0.859 26 E HN 0.437 nan 8.360 nan 0.000 0.498 27 I N -1.104 119.561 120.570 0.158 0.000 2.394 27 I HA -0.066 4.107 4.170 0.006 0.000 0.251 27 I C 2.176 178.421 176.117 0.212 0.000 1.136 27 I CA 0.871 62.333 61.300 0.270 0.000 1.425 27 I CB -0.357 37.785 38.000 0.237 0.000 1.079 27 I HN -0.126 nan 8.210 nan 0.000 0.425 28 A N 1.524 124.420 122.820 0.126 0.000 2.213 28 A HA -0.058 4.266 4.320 0.006 0.000 0.192 28 A C 1.187 178.814 177.584 0.071 0.000 1.296 28 A CA 0.854 52.946 52.037 0.091 0.000 0.703 28 A CB -0.787 18.250 19.000 0.061 0.000 0.941 28 A HN 0.529 nan 8.150 nan 0.000 0.517 29 Q N -0.123 119.705 119.800 0.048 0.000 2.489 29 Q HA 0.356 4.699 4.340 0.006 0.000 0.231 29 Q C -0.545 175.469 176.000 0.023 0.000 1.273 29 Q CA 0.331 56.153 55.803 0.031 0.000 0.898 29 Q CB 0.868 29.620 28.738 0.023 0.000 1.545 29 Q HN 0.571 nan 8.270 nan 0.000 0.538 30 L N 1.158 122.390 121.223 0.015 0.000 2.579 30 L HA 0.031 4.374 4.340 0.006 0.000 0.301 30 L C 0.423 177.266 176.870 -0.045 0.000 1.133 30 L CA 0.858 55.694 54.840 -0.005 0.000 1.545 30 L CB -0.106 41.956 42.059 0.006 0.000 2.643 30 L HN 0.360 nan 8.230 nan 0.000 0.517 31 M N -1.367 118.199 119.600 -0.057 0.000 2.363 31 M HA 0.391 4.875 4.480 0.006 0.000 0.243 31 M C 0.276 176.537 176.300 -0.065 0.000 1.364 31 M CA 0.479 55.682 55.300 -0.161 0.000 1.104 31 M CB 0.817 33.128 32.600 -0.482 0.000 1.570 31 M HN 0.213 nan 8.290 nan 0.000 0.564 32 Q N -0.147 119.666 119.800 0.021 0.000 2.397 32 Q HA -0.033 4.311 4.340 0.006 0.000 0.191 32 Q C -0.786 175.261 176.000 0.078 0.000 0.622 32 Q CA 0.273 56.102 55.803 0.042 0.000 1.393 32 Q CB -1.527 27.223 28.738 0.020 0.000 0.915 32 Q HN 0.416 nan 8.270 nan 0.000 1.060 33 V N -1.987 118.008 119.914 0.134 0.000 2.823 33 V HA 0.839 4.963 4.120 0.006 0.000 0.312 33 V C 0.750 176.904 176.094 0.101 0.000 1.072 33 V CA -0.766 61.605 62.300 0.119 0.000 0.937 33 V CB 2.041 33.946 31.823 0.137 0.000 1.013 33 V HN 0.129 nan 8.190 nan 0.000 0.430 34 S N 2.713 118.447 115.700 0.058 0.000 2.563 34 S HA 0.183 4.657 4.470 0.006 0.000 0.269 34 S C -1.338 173.285 174.600 0.039 0.000 1.364 34 S CA -0.117 58.109 58.200 0.043 0.000 1.010 34 S CB 0.907 64.122 63.200 0.025 0.000 0.877 34 S HN 0.796 nan 8.310 nan 0.000 0.549 35 P HA -0.020 nan 4.420 nan 0.000 0.215 35 P C -1.683 175.624 177.300 0.010 0.000 1.157 35 P CA 1.382 64.500 63.100 0.030 0.000 0.868 35 P CB -0.669 31.049 31.700 0.030 0.000 0.788 36 P HA 0.074 nan 4.420 nan 0.000 0.230 36 P C 0.672 177.963 177.300 -0.015 0.000 1.168 36 P CA 1.028 64.126 63.100 -0.003 0.000 0.793 36 P CB -0.408 31.293 31.700 0.001 0.000 0.851 37 A N -0.684 122.129 122.820 -0.012 0.000 2.412 37 A HA 0.277 4.600 4.320 0.006 0.000 0.253 37 A C 1.156 178.710 177.584 -0.051 0.000 1.334 37 A CA 0.464 52.489 52.037 -0.021 0.000 0.929 37 A CB -0.766 18.232 19.000 -0.003 0.000 0.983 37 A HN 0.063 nan 8.150 nan 0.000 0.508 38 V N -2.730 117.136 119.914 -0.080 0.000 3.213 38 V HA -0.047 4.076 4.120 0.006 0.000 0.260 38 V C 1.879 177.870 176.094 -0.172 0.000 1.663 38 V CA 1.138 63.329 62.300 -0.181 0.000 1.026 38 V CB 0.007 31.695 31.823 -0.225 0.000 0.874 38 V HN 0.389 nan 8.190 nan 0.000 0.410 39 T N 0.533 115.035 114.554 -0.087 0.000 3.077 39 T HA -0.128 4.226 4.350 0.006 0.000 0.269 39 T C 1.634 176.294 174.700 -0.066 0.000 1.146 39 T CA 1.193 63.259 62.100 -0.056 0.000 1.091 39 T CB -0.127 68.734 68.868 -0.012 0.000 0.892 39 T HN 0.318 nan 8.240 nan 0.000 0.533 40 E N 0.613 120.764 120.200 -0.082 0.000 2.208 40 E HA 0.029 4.383 4.350 0.006 0.000 0.193 40 E C 2.104 178.643 176.600 -0.102 0.000 0.988 40 E CA 0.413 56.768 56.400 -0.075 0.000 0.828 40 E CB -0.083 29.578 29.700 -0.065 0.000 0.763 40 E HN 0.470 nan 8.360 nan 0.000 0.478 41 M N 0.079 119.582 119.600 -0.162 0.000 2.091 41 M HA -0.168 4.316 4.480 0.006 0.000 0.259 41 M C 2.278 178.485 176.300 -0.155 0.000 1.076 41 M CA 1.298 56.480 55.300 -0.196 0.000 1.111 41 M CB -0.684 31.704 32.600 -0.353 0.000 1.291 41 M HN 0.126 nan 8.290 nan 0.000 0.417 42 M N -0.099 119.398 119.600 -0.173 0.000 2.202 42 M HA -0.192 4.292 4.480 0.006 0.000 0.262 42 M C 1.804 178.052 176.300 -0.085 0.000 1.063 42 M CA 1.537 56.737 55.300 -0.167 0.000 1.097 42 M CB -1.478 31.003 32.600 -0.199 0.000 1.382 42 M HN 0.251 nan 8.290 nan 0.000 0.413 43 K N 0.754 121.119 120.400 -0.058 0.000 2.074 43 K HA -0.192 4.132 4.320 0.006 0.000 0.209 43 K C 2.231 178.812 176.600 -0.033 0.000 1.048 43 K CA 1.602 57.871 56.287 -0.031 0.000 0.926 43 K CB -0.207 32.276 32.500 -0.027 0.000 0.713 43 K HN 0.320 nan 8.250 nan 0.000 0.444 44 K N 0.466 120.838 120.400 -0.046 0.000 2.005 44 K HA -0.084 4.240 4.320 0.006 0.000 0.206 44 K C 2.006 178.583 176.600 -0.039 0.000 1.044 44 K CA 0.614 56.877 56.287 -0.039 0.000 0.942 44 K CB 0.044 32.519 32.500 -0.043 0.000 0.727 44 K HN -0.081 nan 8.250 nan 0.000 0.439 45 L N 2.037 123.225 121.223 -0.058 0.000 2.010 45 L HA -0.285 4.059 4.340 0.006 0.000 0.219 45 L C 2.393 179.241 176.870 -0.037 0.000 1.077 45 L CA 1.569 56.376 54.840 -0.056 0.000 0.773 45 L CB -1.564 40.439 42.059 -0.093 0.000 0.892 45 L HN 0.433 nan 8.230 nan 0.000 0.436 46 L N -0.135 121.068 121.223 -0.034 0.000 2.043 46 L HA -0.211 4.132 4.340 0.006 0.000 0.212 46 L C 2.265 179.134 176.870 -0.001 0.000 1.075 46 L CA 2.387 57.223 54.840 -0.006 0.000 0.752 46 L CB -0.728 41.339 42.059 0.013 0.000 0.891 46 L HN 0.326 nan 8.230 nan 0.000 0.432 47 A N -1.069 121.747 122.820 -0.006 0.000 2.206 47 A HA -0.055 4.268 4.320 0.006 0.000 0.211 47 A C 1.901 179.482 177.584 -0.004 0.000 1.158 47 A CA 0.487 52.522 52.037 -0.003 0.000 0.761 47 A CB -0.235 18.762 19.000 -0.005 0.000 0.801 47 A HN 0.581 nan 8.150 nan 0.000 0.473 48 E N -0.690 119.505 120.200 -0.008 0.000 2.340 48 E HA -0.003 4.350 4.350 0.006 0.000 0.194 48 E C -0.161 176.439 176.600 -0.001 0.000 0.996 48 E CA 0.566 56.962 56.400 -0.006 0.000 0.869 48 E CB 0.044 29.738 29.700 -0.011 0.000 0.835 48 E HN 0.699 nan 8.360 nan 0.000 0.493 49 E N -0.653 119.547 120.200 -0.000 0.000 3.964 49 E HA -0.148 4.205 4.350 0.006 0.000 0.338 49 E C 0.886 177.490 176.600 0.007 0.000 0.756 49 E CA 0.061 56.465 56.400 0.006 0.000 1.332 49 E CB -1.100 28.604 29.700 0.007 0.000 1.681 49 E HN 0.123 nan 8.360 nan 0.000 0.397 50 L N -0.251 120.972 121.223 0.001 0.000 2.127 50 L HA 0.102 4.445 4.340 0.006 0.000 0.203 50 L C 1.140 178.015 176.870 0.007 0.000 1.080 50 L CA 1.295 56.136 54.840 0.003 0.000 0.768 50 L CB -0.538 41.519 42.059 -0.003 0.000 0.924 50 L HN 0.195 nan 8.230 nan 0.000 0.444 51 L N -1.222 119.999 121.223 -0.004 0.000 2.257 51 L HA 0.723 5.067 4.340 0.006 0.000 0.257 51 L C -0.451 176.446 176.870 0.045 0.000 1.033 51 L CA -1.463 53.382 54.840 0.009 0.000 0.835 51 L CB 1.302 43.328 42.059 -0.056 0.000 1.398 51 L HN 0.067 nan 8.230 nan 0.000 0.429 52 I N -2.107 118.526 120.570 0.105 0.000 2.994 52 I HA 0.603 4.777 4.170 0.006 0.000 0.306 52 I C -1.054 175.234 176.117 0.285 0.000 1.195 52 I CA -1.123 60.267 61.300 0.150 0.000 1.001 52 I CB 2.339 40.394 38.000 0.092 0.000 1.244 52 I HN 0.722 nan 8.210 nan 0.000 0.437 53 K N 1.273 121.811 120.400 0.230 0.000 2.273 53 K HA 0.446 4.769 4.320 0.006 0.000 0.287 53 K C -1.340 175.257 176.600 -0.007 0.000 1.089 53 K CA -0.310 56.038 56.287 0.101 0.000 0.909 53 K CB 0.781 33.318 32.500 0.061 0.000 1.123 53 K HN 0.658 nan 8.250 nan 0.000 0.473 54 D N 3.016 123.391 120.400 -0.041 0.000 2.408 54 D HA 0.046 4.689 4.640 0.006 0.000 0.243 54 D C 0.979 177.228 176.300 -0.086 0.000 1.075 54 D CA -0.851 53.127 54.000 -0.036 0.000 0.832 54 D CB 1.288 42.090 40.800 0.004 0.000 1.162 54 D HN 0.573 nan 8.370 nan 0.000 0.515 55 K N 3.993 124.349 120.400 -0.074 0.000 2.057 55 K HA -0.192 4.132 4.320 0.006 0.000 0.206 55 K C 1.689 178.251 176.600 -0.062 0.000 1.050 55 K CA 0.651 56.889 56.287 -0.081 0.000 0.935 55 K CB 0.005 32.469 32.500 -0.059 0.000 0.715 55 K HN 0.297 nan 8.250 nan 0.000 0.439 56 K N 0.781 121.157 120.400 -0.041 0.000 2.032 56 K HA -0.206 4.117 4.320 0.006 0.000 0.218 56 K C 1.898 178.480 176.600 -0.031 0.000 1.054 56 K CA 2.179 58.449 56.287 -0.029 0.000 0.941 56 K CB -0.270 32.219 32.500 -0.018 0.000 0.720 56 K HN 0.355 nan 8.250 nan 0.000 0.449 57 A N -1.414 121.388 122.820 -0.029 0.000 2.343 57 A HA 0.354 4.678 4.320 0.006 0.000 0.223 57 A C 1.244 178.812 177.584 -0.026 0.000 1.214 57 A CA 0.914 52.939 52.037 -0.020 0.000 0.900 57 A CB 0.471 19.469 19.000 -0.004 0.000 0.942 57 A HN 0.666 nan 8.150 nan 0.000 0.507 58 G N -1.485 107.270 108.800 -0.074 0.000 3.922 58 G HA2 -0.225 3.739 3.960 0.006 0.000 0.208 58 G HA3 -0.225 3.739 3.960 0.006 0.000 0.208 58 G C -0.108 174.627 174.900 -0.275 0.000 1.491 58 G CA 0.276 45.282 45.100 -0.156 0.000 1.017 58 G HN 0.592 nan 8.290 nan 0.000 0.603 59 Y N 0.090 120.396 120.300 0.011 0.000 2.544 59 Y HA 0.766 5.319 4.550 0.004 0.000 0.342 59 Y C -0.180 175.730 175.900 0.017 0.000 1.062 59 Y CA -0.901 57.209 58.100 0.016 0.000 1.023 59 Y CB 1.903 40.378 38.460 0.025 0.000 1.308 59 Y HN 0.436 nan 8.280 nan 0.000 0.457 60 L N 4.186 125.544 121.223 0.225 0.000 2.410 60 L HA 0.521 4.864 4.340 0.006 0.000 0.270 60 L C -0.904 176.028 176.870 0.103 0.000 0.983 60 L CA -0.906 54.009 54.840 0.125 0.000 0.822 60 L CB 2.079 44.188 42.059 0.084 0.000 1.285 60 L HN 0.449 nan 8.230 nan 0.000 0.409 61 L N 1.930 123.204 121.223 0.085 0.000 2.426 61 L HA 0.239 4.583 4.340 0.006 0.000 0.271 61 L C 1.096 178.000 176.870 0.057 0.000 1.169 61 L CA -0.107 54.774 54.840 0.068 0.000 0.836 61 L CB 1.143 43.253 42.059 0.084 0.000 1.112 61 L HN 0.714 nan 8.230 nan 0.000 0.465 62 T N -2.251 112.330 114.554 0.044 0.000 2.793 62 T HA 0.016 4.369 4.350 0.006 0.000 0.299 62 T C 0.738 175.457 174.700 0.033 0.000 1.038 62 T CA -0.206 61.915 62.100 0.036 0.000 0.948 62 T CB 0.871 69.755 68.868 0.028 0.000 1.231 62 T HN 0.686 nan 8.240 nan 0.000 0.538 63 D N -0.875 119.541 120.400 0.026 0.000 2.183 63 D HA -0.035 4.609 4.640 0.006 0.000 0.203 63 D C 1.876 178.187 176.300 0.017 0.000 0.969 63 D CA 0.425 54.438 54.000 0.021 0.000 0.842 63 D CB -0.281 40.530 40.800 0.018 0.000 0.957 63 D HN 0.349 nan 8.370 nan 0.000 0.484 64 L N -0.140 121.093 121.223 0.017 0.000 2.083 64 L HA 0.115 4.459 4.340 0.006 0.000 0.209 64 L C 2.261 179.139 176.870 0.015 0.000 1.083 64 L CA 1.868 56.716 54.840 0.014 0.000 0.752 64 L CB -0.805 41.262 42.059 0.012 0.000 0.899 64 L HN 0.205 nan 8.230 nan 0.000 0.433 65 G N -1.732 107.079 108.800 0.019 0.000 2.494 65 G HA2 -0.128 3.836 3.960 0.006 0.000 0.216 65 G HA3 -0.128 3.836 3.960 0.006 0.000 0.216 65 G C 1.607 176.520 174.900 0.023 0.000 1.140 65 G CA 0.341 45.455 45.100 0.023 0.000 0.801 65 G HN 0.345 nan 8.290 nan 0.000 0.536 66 L N -0.481 120.756 121.223 0.023 0.000 2.240 66 L HA 0.161 4.505 4.340 0.006 0.000 0.211 66 L C 2.774 179.628 176.870 -0.026 0.000 1.106 66 L CA 0.809 55.654 54.840 0.009 0.000 0.793 66 L CB 0.044 42.121 42.059 0.032 0.000 0.927 66 L HN 0.103 nan 8.230 nan 0.000 0.446 67 K N -0.435 119.961 120.400 -0.008 0.000 2.186 67 K HA -0.063 4.260 4.320 0.006 0.000 0.202 67 K C 1.991 178.589 176.600 -0.005 0.000 1.052 67 K CA 0.630 56.911 56.287 -0.009 0.000 0.965 67 K CB 0.060 32.561 32.500 0.002 0.000 0.746 67 K HN 0.182 nan 8.250 nan 0.000 0.457 68 L N 0.805 122.029 121.223 0.003 0.000 2.083 68 L HA -0.168 4.175 4.340 0.006 0.000 0.209 68 L C 1.876 178.755 176.870 0.014 0.000 1.083 68 L CA 1.128 55.975 54.840 0.012 0.000 0.752 68 L CB 0.003 42.072 42.059 0.017 0.000 0.899 68 L HN -0.070 nan 8.230 nan 0.000 0.433 69 V N -1.164 118.748 119.914 -0.004 0.000 2.488 69 V HA -0.194 3.929 4.120 0.006 0.000 0.246 69 V C 2.666 178.742 176.094 -0.029 0.000 1.046 69 V CA 1.581 63.876 62.300 -0.009 0.000 1.053 69 V CB 0.009 31.790 31.823 -0.070 0.000 0.679 69 V HN 0.598 nan 8.190 nan 0.000 0.458 70 S N -0.181 115.462 115.700 -0.094 0.000 2.419 70 S HA -0.257 4.216 4.470 0.006 0.000 0.235 70 S C 1.728 176.337 174.600 0.014 0.000 1.019 70 S CA 2.004 60.143 58.200 -0.101 0.000 0.982 70 S CB -0.364 62.778 63.200 -0.097 0.000 0.789 70 S HN 0.663 nan 8.310 nan 0.000 0.490 71 D N 0.966 121.383 120.400 0.028 0.000 2.091 71 D HA 0.028 4.672 4.640 0.006 0.000 0.199 71 D C 1.980 178.320 176.300 0.065 0.000 0.980 71 D CA 1.078 55.105 54.000 0.044 0.000 0.831 71 D CB -0.327 40.493 40.800 0.034 0.000 0.987 71 D HN 0.411 nan 8.370 nan 0.000 0.460 72 L N -0.447 120.818 121.223 0.070 0.000 2.137 72 L HA -0.241 4.103 4.340 0.006 0.000 0.213 72 L C 2.156 179.050 176.870 0.039 0.000 1.085 72 L CA 1.168 56.042 54.840 0.056 0.000 0.760 72 L CB -0.639 41.456 42.059 0.060 0.000 0.893 72 L HN 0.209 nan 8.230 nan 0.000 0.434 73 Y N -0.311 119.962 120.300 -0.045 0.000 2.263 73 Y HA -0.153 4.403 4.550 0.010 0.000 0.292 73 Y C 2.932 178.851 175.900 0.032 0.000 1.130 73 Y CA 1.139 59.220 58.100 -0.031 0.000 1.179 73 Y CB -0.075 38.317 38.460 -0.115 0.000 0.998 73 Y HN 0.053 nan 8.280 nan 0.000 0.532 74 R N 0.861 121.446 120.500 0.142 0.000 2.066 74 R HA -0.173 4.171 4.340 0.006 0.000 0.232 74 R C 2.300 178.635 176.300 0.058 0.000 1.131 74 R CA 1.603 57.757 56.100 0.090 0.000 0.955 74 R CB -0.193 30.145 30.300 0.064 0.000 0.851 74 R HN 0.190 nan 8.270 nan 0.000 0.432 75 K N -0.351 120.077 120.400 0.046 0.000 1.987 75 K HA -0.305 4.019 4.320 0.006 0.000 0.216 75 K C 2.155 178.755 176.600 -0.000 0.000 1.051 75 K CA 2.318 58.616 56.287 0.018 0.000 0.942 75 K CB -0.476 32.030 32.500 0.010 0.000 0.722 75 K HN 0.313 nan 8.250 nan 0.000 0.444 76 H N 0.284 119.296 119.070 -0.096 0.000 2.357 76 H HA -0.124 4.435 4.556 0.005 0.000 0.296 76 H C 2.068 177.351 175.328 -0.075 0.000 1.108 76 H CA 2.262 58.233 56.048 -0.128 0.000 1.273 76 H CB 0.171 29.803 29.762 -0.218 0.000 1.367 76 H HN 0.193 nan 8.280 nan 0.000 0.498 77 R N -0.274 120.221 120.500 -0.008 0.000 2.057 77 R HA -0.055 4.289 4.340 0.006 0.000 0.229 77 R C 2.671 178.928 176.300 -0.072 0.000 1.136 77 R CA 1.317 57.404 56.100 -0.022 0.000 0.952 77 R CB -0.446 29.913 30.300 0.099 0.000 0.848 77 R HN 0.334 nan 8.270 nan 0.000 0.430 78 L N 0.900 122.106 121.223 -0.029 0.000 2.013 78 L HA -0.247 4.097 4.340 0.006 0.000 0.212 78 L C 2.521 179.380 176.870 -0.019 0.000 1.073 78 L CA 1.212 56.042 54.840 -0.016 0.000 0.753 78 L CB -0.541 41.508 42.059 -0.016 0.000 0.890 78 L HN 0.194 nan 8.230 nan 0.000 0.432 79 I N -0.198 120.334 120.570 -0.064 0.000 2.264 79 I HA -0.291 3.882 4.170 0.006 0.000 0.248 79 I C 2.505 178.562 176.117 -0.101 0.000 1.111 79 I CA 1.676 62.943 61.300 -0.055 0.000 1.382 79 I CB -0.806 37.114 38.000 -0.133 0.000 1.060 79 I HN 0.441 nan 8.210 nan 0.000 0.418 80 E N 0.352 120.415 120.200 -0.228 0.000 2.072 80 E HA -0.146 4.208 4.350 0.006 0.000 0.191 80 E C 2.342 178.823 176.600 -0.198 0.000 0.985 80 E CA 1.092 57.341 56.400 -0.252 0.000 0.801 80 E CB 0.125 29.635 29.700 -0.316 0.000 0.750 80 E HN 0.284 nan 8.360 nan 0.000 0.452 81 V N 1.211 121.050 119.914 -0.125 0.000 2.295 81 V HA -0.260 3.863 4.120 0.006 0.000 0.246 81 V C 2.046 178.154 176.094 0.024 0.000 1.049 81 V CA 1.831 64.075 62.300 -0.094 0.000 1.024 81 V CB -0.614 31.233 31.823 0.040 0.000 0.648 81 V HN 0.244 nan 8.190 nan 0.000 0.447 82 F N 0.731 120.657 119.950 -0.040 0.000 2.046 82 F HA -0.184 4.346 4.527 0.006 0.000 0.297 82 F C 2.122 177.876 175.800 -0.076 0.000 1.123 82 F CA 1.792 59.803 58.000 0.019 0.000 1.199 82 F CB -0.499 38.481 39.000 -0.032 0.000 0.972 82 F HN -0.004 nan 8.300 nan 0.000 0.474 83 L N -0.633 120.413 121.223 -0.296 0.000 2.079 83 L HA -0.227 4.116 4.340 0.006 0.000 0.210 83 L C 2.281 178.826 176.870 -0.542 0.000 1.081 83 L CA 1.053 55.488 54.840 -0.675 0.000 0.752 83 L CB -0.807 40.839 42.059 -0.689 0.000 0.896 83 L HN 0.124 nan 8.230 nan 0.000 0.433 84 V N -1.216 118.499 119.914 -0.331 0.000 2.331 84 V HA -0.215 3.908 4.120 0.006 0.000 0.242 84 V C 2.219 178.179 176.094 -0.223 0.000 1.034 84 V CA 1.403 63.555 62.300 -0.247 0.000 1.027 84 V CB -0.512 31.129 31.823 -0.303 0.000 0.667 84 V HN 0.399 nan 8.190 nan 0.000 0.457 85 H N -1.050 117.869 119.070 -0.252 0.000 2.353 85 H HA -0.149 4.411 4.556 0.005 0.000 0.300 85 H C 2.230 177.220 175.328 -0.564 0.000 1.090 85 H CA 2.065 57.875 56.048 -0.396 0.000 1.327 85 H CB 0.192 29.677 29.762 -0.461 0.000 1.383 85 H HN 0.554 nan 8.280 nan 0.000 0.508 86 H N -1.313 117.662 119.070 -0.159 0.000 2.695 86 H HA 0.169 4.728 4.556 0.006 0.000 0.267 86 H C 1.503 176.647 175.328 -0.307 0.000 0.973 86 H CA 0.180 56.081 56.048 -0.245 0.000 1.223 86 H CB 0.627 30.217 29.762 -0.286 0.000 1.442 86 H HN 0.106 nan 8.280 nan 0.000 0.478 87 L N 0.067 121.078 121.223 -0.354 0.000 2.591 87 L HA 0.271 4.615 4.340 0.006 0.000 0.228 87 L C 0.765 177.662 176.870 0.046 0.000 1.133 87 L CA 0.426 55.154 54.840 -0.186 0.000 0.880 87 L CB -0.319 41.565 42.059 -0.293 0.000 1.033 87 L HN 0.427 nan 8.230 nan 0.000 0.450 88 G N 0.257 109.050 108.800 -0.011 0.000 2.371 88 G HA2 -0.305 3.658 3.960 0.006 0.000 0.299 88 G HA3 -0.305 3.658 3.960 0.006 0.000 0.299 88 G C -0.111 174.893 174.900 0.174 0.000 1.014 88 G CA -0.007 45.123 45.100 0.050 0.000 1.097 88 G HN 0.167 nan 8.290 nan 0.000 0.512 89 Y N 0.203 120.444 120.300 -0.097 0.000 2.260 89 Y HA 0.593 5.147 4.550 0.007 0.000 0.339 89 Y C 1.511 177.379 175.900 -0.053 0.000 1.317 89 Y CA -0.316 57.742 58.100 -0.071 0.000 1.514 89 Y CB 0.875 39.287 38.460 -0.079 0.000 1.382 89 Y HN 0.477 nan 8.280 nan 0.000 0.581 90 T N -4.006 110.595 114.554 0.078 0.000 2.924 90 T HA 0.273 4.627 4.350 0.006 0.000 0.291 90 T C 0.778 175.532 174.700 0.089 0.000 1.045 90 T CA -0.321 61.814 62.100 0.057 0.000 1.015 90 T CB 1.218 70.099 68.868 0.022 0.000 1.103 90 T HN 0.623 nan 8.240 nan 0.000 0.496 91 T N -1.705 112.919 114.554 0.117 0.000 2.996 91 T HA -0.137 4.217 4.350 0.006 0.000 0.271 91 T C 1.302 176.121 174.700 0.198 0.000 1.126 91 T CA 1.474 63.681 62.100 0.179 0.000 1.103 91 T CB -0.444 68.563 68.868 0.231 0.000 0.870 91 T HN 0.825 nan 8.240 nan 0.000 0.528 92 E N 1.070 121.364 120.200 0.157 0.000 2.190 92 E HA -0.083 4.270 4.350 0.006 0.000 0.191 92 E C 2.110 178.709 176.600 -0.001 0.000 0.978 92 E CA 0.484 56.942 56.400 0.096 0.000 0.839 92 E CB 0.098 29.886 29.700 0.146 0.000 0.787 92 E HN 0.693 nan 8.360 nan 0.000 0.473 93 E N 0.305 120.498 120.200 -0.012 0.000 2.107 93 E HA -0.142 4.212 4.350 0.006 0.000 0.191 93 E C 2.003 178.641 176.600 0.063 0.000 0.982 93 E CA 0.764 57.112 56.400 -0.088 0.000 0.809 93 E CB -0.022 29.448 29.700 -0.384 0.000 0.756 93 E HN 0.328 nan 8.360 nan 0.000 0.459 94 I N 1.103 121.765 120.570 0.153 0.000 2.493 94 I HA -0.204 3.970 4.170 0.006 0.000 0.254 94 I C 2.393 178.530 176.117 0.033 0.000 1.160 94 I CA 1.049 62.431 61.300 0.137 0.000 1.445 94 I CB -0.486 37.580 38.000 0.110 0.000 1.086 94 I HN 0.091 nan 8.210 nan 0.000 0.433 95 H N 1.229 120.195 119.070 -0.173 0.000 2.293 95 H HA -0.117 4.442 4.556 0.006 0.000 0.300 95 H C 1.985 177.179 175.328 -0.223 0.000 1.082 95 H CA 2.004 57.835 56.048 -0.362 0.000 1.308 95 H CB 0.067 29.265 29.762 -0.941 0.000 1.375 95 H HN 0.369 nan 8.280 nan 0.000 0.495 96 E N 0.333 120.396 120.200 -0.228 0.000 1.996 96 E HA -0.172 4.182 4.350 0.006 0.000 0.197 96 E C 2.224 178.750 176.600 -0.124 0.000 1.002 96 E CA 1.510 57.792 56.400 -0.196 0.000 0.840 96 E CB -0.177 29.465 29.700 -0.097 0.000 0.786 96 E HN 0.668 nan 8.360 nan 0.000 0.469 97 E N 0.842 121.024 120.200 -0.030 0.000 2.107 97 E HA -0.092 4.262 4.350 0.006 0.000 0.191 97 E C 2.097 178.689 176.600 -0.013 0.000 0.982 97 E CA 0.658 57.066 56.400 0.013 0.000 0.809 97 E CB -0.143 29.632 29.700 0.125 0.000 0.756 97 E HN 0.234 nan 8.360 nan 0.000 0.459 98 A N 2.167 124.979 122.820 -0.013 0.000 2.032 98 A HA -0.272 4.052 4.320 0.006 0.000 0.221 98 A C 2.075 179.596 177.584 -0.105 0.000 1.165 98 A CA 1.943 53.945 52.037 -0.059 0.000 0.645 98 A CB -0.575 18.389 19.000 -0.060 0.000 0.807 98 A HN 0.452 nan 8.150 nan 0.000 0.453 99 E N 0.011 120.148 120.200 -0.104 0.000 2.340 99 E HA -0.010 4.343 4.350 0.006 0.000 0.194 99 E C 1.639 178.143 176.600 -0.159 0.000 0.996 99 E CA 0.917 57.211 56.400 -0.176 0.000 0.869 99 E CB -0.488 29.154 29.700 -0.096 0.000 0.835 99 E HN 0.506 nan 8.360 nan 0.000 0.493 100 V N 0.688 120.570 119.914 -0.052 0.000 2.427 100 V HA -0.133 3.990 4.120 0.006 0.000 0.248 100 V C 2.290 178.361 176.094 -0.039 0.000 1.051 100 V CA 1.460 63.765 62.300 0.008 0.000 1.048 100 V CB -0.675 31.144 31.823 -0.006 0.000 0.666 100 V HN 0.446 nan 8.190 nan 0.000 0.456 101 L N -0.444 120.720 121.223 -0.097 0.000 2.477 101 L HA 0.294 4.637 4.340 0.006 0.000 0.220 101 L C 2.376 179.131 176.870 -0.191 0.000 1.106 101 L CA 1.731 56.489 54.840 -0.137 0.000 0.851 101 L CB -0.701 41.278 42.059 -0.132 0.000 0.994 101 L HN 0.423 nan 8.230 nan 0.000 0.462 102 E N 0.130 120.195 120.200 -0.224 0.000 2.153 102 E HA -0.269 4.085 4.350 0.006 0.000 0.194 102 E C 1.540 177.991 176.600 -0.248 0.000 0.988 102 E CA 1.605 57.844 56.400 -0.268 0.000 0.811 102 E CB -0.217 29.282 29.700 -0.335 0.000 0.746 102 E HN 0.791 nan 8.360 nan 0.000 0.466 103 H N -1.422 117.609 119.070 -0.066 0.000 2.551 103 H HA 0.115 4.675 4.556 0.006 0.000 0.266 103 H C 1.440 176.726 175.328 -0.070 0.000 0.964 103 H CA 1.021 57.035 56.048 -0.057 0.000 1.180 103 H CB 0.647 30.381 29.762 -0.046 0.000 1.408 103 H HN 0.072 nan 8.280 nan 0.000 0.563 104 T N 0.423 114.967 114.554 -0.016 0.000 3.004 104 T HA 0.008 4.361 4.350 0.006 0.000 0.243 104 T C 0.763 175.386 174.700 -0.128 0.000 1.020 104 T CA 0.446 62.506 62.100 -0.066 0.000 1.145 104 T CB -0.025 68.786 68.868 -0.094 0.000 0.876 104 T HN 0.173 nan 8.240 nan 0.000 0.449 105 V N 3.220 122.994 119.914 -0.234 0.000 2.788 105 V HA 0.361 4.485 4.120 0.006 0.000 0.307 105 V C 0.518 176.540 176.094 -0.119 0.000 1.069 105 V CA -1.335 60.765 62.300 -0.333 0.000 1.173 105 V CB 0.051 31.495 31.823 -0.632 0.000 0.925 105 V HN 0.458 nan 8.190 nan 0.000 0.492 106 S N 2.333 118.012 115.700 -0.035 0.000 2.608 106 S HA 0.178 4.652 4.470 0.006 0.000 0.261 106 S C 0.633 175.294 174.600 0.102 0.000 1.314 106 S CA 0.104 58.339 58.200 0.059 0.000 0.992 106 S CB 0.996 64.268 63.200 0.119 0.000 0.935 106 S HN 0.812 nan 8.310 nan 0.000 0.564 107 D N 0.347 120.804 120.400 0.095 0.000 2.117 107 D HA -0.117 4.527 4.640 0.006 0.000 0.197 107 D C 1.684 178.059 176.300 0.126 0.000 0.987 107 D CA 1.773 55.828 54.000 0.092 0.000 0.829 107 D CB -0.768 40.075 40.800 0.071 0.000 0.961 107 D HN 0.882 nan 8.370 nan 0.000 0.460 108 H N 0.072 119.169 119.070 0.044 0.000 2.357 108 H HA -0.200 4.359 4.556 0.005 0.000 0.296 108 H C 1.902 177.245 175.328 0.024 0.000 1.108 108 H CA 1.652 57.715 56.048 0.025 0.000 1.273 108 H CB -0.782 28.995 29.762 0.024 0.000 1.367 108 H HN 0.147 nan 8.280 nan 0.000 0.498 109 F N -0.043 119.799 119.950 -0.180 0.000 2.095 109 F HA -0.198 4.332 4.527 0.005 0.000 0.298 109 F C 2.375 178.024 175.800 -0.250 0.000 1.104 109 F CA 1.715 59.555 58.000 -0.266 0.000 1.232 109 F CB -0.381 38.516 39.000 -0.172 0.000 0.987 109 F HN 0.084 nan 8.300 nan 0.000 0.475 110 V N -0.350 119.610 119.914 0.076 0.000 2.453 110 V HA -0.209 3.915 4.120 0.006 0.000 0.247 110 V C 2.120 178.149 176.094 -0.108 0.000 1.048 110 V CA 1.818 64.122 62.300 0.006 0.000 1.049 110 V CB -0.601 31.252 31.823 0.050 0.000 0.672 110 V HN 0.187 nan 8.190 nan 0.000 0.457 111 E N 0.154 120.296 120.200 -0.096 0.000 2.150 111 E HA -0.124 4.230 4.350 0.006 0.000 0.193 111 E C 2.408 178.887 176.600 -0.202 0.000 0.985 111 E CA 0.867 57.207 56.400 -0.099 0.000 0.814 111 E CB -0.137 29.555 29.700 -0.014 0.000 0.752 111 E HN 0.331 nan 8.360 nan 0.000 0.466 112 R N -0.270 120.040 120.500 -0.316 0.000 2.140 112 R HA 0.114 4.458 4.340 0.006 0.000 0.213 112 R C 2.315 178.353 176.300 -0.437 0.000 1.059 112 R CA 0.238 56.111 56.100 -0.379 0.000 1.000 112 R CB -0.834 29.175 30.300 -0.485 0.000 0.910 112 R HN 0.253 nan 8.270 nan 0.000 0.455 113 L N 1.283 122.201 121.223 -0.509 0.000 2.046 113 L HA -0.219 4.125 4.340 0.006 0.000 0.208 113 L C 1.871 178.534 176.870 -0.346 0.000 1.077 113 L CA 1.798 56.340 54.840 -0.496 0.000 0.747 113 L CB -0.347 41.433 42.059 -0.465 0.000 0.896 113 L HN 0.136 nan 8.230 nan 0.000 0.432 114 D N -0.223 119.988 120.400 -0.315 0.000 2.119 114 D HA -0.313 4.330 4.640 0.006 0.000 0.199 114 D C 1.976 177.918 176.300 -0.597 0.000 0.987 114 D CA 1.968 55.757 54.000 -0.352 0.000 0.858 114 D CB -0.270 40.357 40.800 -0.290 0.000 1.008 114 D HN 0.303 nan 8.370 nan 0.000 0.450 115 Q N -0.543 118.804 119.800 -0.756 0.000 2.165 115 Q HA -0.269 4.074 4.340 0.006 0.000 0.215 115 Q C 2.353 178.080 176.000 -0.454 0.000 1.010 115 Q CA 2.467 57.791 55.803 -0.799 0.000 0.896 115 Q CB -0.534 27.976 28.738 -0.381 0.000 0.956 115 Q HN 0.366 nan 8.270 nan 0.000 0.413 116 L N 0.267 121.283 121.223 -0.346 0.000 1.989 116 L HA -0.141 4.203 4.340 0.006 0.000 0.211 116 L C 1.819 178.573 176.870 -0.194 0.000 1.071 116 L CA 1.839 56.529 54.840 -0.250 0.000 0.749 116 L CB -0.477 41.416 42.059 -0.277 0.000 0.890 116 L HN 0.389 nan 8.230 nan 0.000 0.431 117 L N 0.138 121.252 121.223 -0.183 0.000 2.711 117 L HA -0.021 4.322 4.340 0.006 0.000 0.242 117 L C 0.636 177.478 176.870 -0.048 0.000 1.153 117 L CA 0.693 55.496 54.840 -0.062 0.000 0.898 117 L CB -0.959 41.103 42.059 0.005 0.000 1.044 117 L HN 0.432 nan 8.230 nan 0.000 0.437 118 D N 0.065 120.396 120.400 -0.114 0.000 2.870 118 D HA -0.293 4.351 4.640 0.006 0.000 0.228 118 D C -0.522 175.908 176.300 0.217 0.000 1.147 118 D CA 0.522 54.559 54.000 0.062 0.000 0.757 118 D CB -1.190 39.668 40.800 0.097 0.000 1.091 118 D HN 0.407 nan 8.370 nan 0.000 0.429 119 Y N -4.367 115.933 120.300 -0.002 0.000 3.004 119 Y HA -0.208 4.346 4.550 0.006 0.000 0.160 119 Y C -1.719 174.191 175.900 0.016 0.000 1.739 119 Y CA 0.137 58.238 58.100 0.003 0.000 0.959 119 Y CB -1.998 36.460 38.460 -0.003 0.000 1.460 119 Y HN 0.140 nan 8.280 nan 0.000 0.385 120 P HA 0.197 nan 4.420 nan 0.000 0.274 120 P C 0.413 177.769 177.300 0.093 0.000 1.237 120 P CA -0.318 62.844 63.100 0.104 0.000 0.793 120 P CB 1.147 32.908 31.700 0.101 0.000 0.977 121 K N -0.010 120.435 120.400 0.074 0.000 2.335 121 K HA 0.357 4.681 4.320 0.006 0.000 0.195 121 K C 0.485 177.109 176.600 0.039 0.000 1.058 121 K CA 0.293 56.611 56.287 0.052 0.000 0.988 121 K CB 0.481 33.001 32.500 0.034 0.000 0.880 121 K HN 0.531 nan 8.250 nan 0.000 0.513 122 A N 0.873 123.723 122.820 0.048 0.000 2.386 122 A HA 0.390 4.713 4.320 0.006 0.000 0.311 122 A C -0.167 177.451 177.584 0.057 0.000 1.068 122 A CA -0.993 51.071 52.037 0.046 0.000 0.743 122 A CB 0.560 19.581 19.000 0.036 0.000 1.258 122 A HN 0.372 nan 8.150 nan 0.000 0.429 123 C N 2.353 121.689 119.300 0.059 0.000 2.705 123 C HA 0.456 4.920 4.460 0.006 0.000 0.365 123 C C -0.643 174.339 174.990 -0.012 0.000 1.353 123 C CA -0.640 58.396 59.018 0.030 0.000 2.339 123 C CB 0.099 27.891 27.740 0.087 0.000 2.576 123 C HN 0.709 nan 8.230 nan 0.000 0.716 124 P HA -0.161 nan 4.420 nan 0.000 0.216 124 P C 0.478 177.720 177.300 -0.096 0.000 1.167 124 P CA 1.969 64.905 63.100 -0.273 0.000 0.914 124 P CB -0.351 31.017 31.700 -0.552 0.000 0.793 125 H N -3.039 116.038 119.070 0.012 0.000 2.498 125 H HA 0.581 5.141 4.556 0.005 0.000 0.239 125 H C 0.986 176.357 175.328 0.070 0.000 1.586 125 H CA -0.273 55.804 56.048 0.047 0.000 1.164 125 H CB -0.518 29.275 29.762 0.051 0.000 1.597 125 H HN 0.250 nan 8.280 nan 0.000 0.516 126 G N 0.988 109.917 108.800 0.216 0.000 2.399 126 G HA2 -0.305 3.658 3.960 0.006 0.000 0.216 126 G HA3 -0.305 3.658 3.960 0.006 0.000 0.216 126 G C 0.873 175.842 174.900 0.115 0.000 1.096 126 G CA -0.344 44.865 45.100 0.182 0.000 0.650 126 G HN 0.869 nan 8.290 nan 0.000 0.512 127 G N 0.250 109.125 108.800 0.125 0.000 2.720 127 G HA2 0.429 4.392 3.960 0.006 0.000 0.237 127 G HA3 0.429 4.392 3.960 0.006 0.000 0.237 127 G C 0.053 174.990 174.900 0.061 0.000 1.239 127 G CA 1.213 46.371 45.100 0.096 0.000 0.847 127 G HN 0.764 nan 8.290 nan 0.000 0.593 128 T N 0.816 115.397 114.554 0.044 0.000 2.794 128 T HA 0.387 4.741 4.350 0.006 0.000 0.280 128 T C 0.361 175.091 174.700 0.051 0.000 0.987 128 T CA -0.078 62.032 62.100 0.017 0.000 0.993 128 T CB 0.890 69.742 68.868 -0.027 0.000 0.939 128 T HN 0.297 nan 8.240 nan 0.000 0.449 129 I N 6.519 127.116 120.570 0.047 0.000 2.301 129 I HA 0.263 4.437 4.170 0.006 0.000 0.292 129 I C -1.934 174.210 176.117 0.045 0.000 1.046 129 I CA -2.062 59.273 61.300 0.058 0.000 1.282 129 I CB 1.068 39.104 38.000 0.059 0.000 1.409 129 I HN 0.380 nan 8.210 nan 0.000 0.484 130 P HA 0.257 nan 4.420 nan 0.000 0.278 130 P C -0.402 176.921 177.300 0.038 0.000 1.238 130 P CA -0.429 62.688 63.100 0.028 0.000 0.794 130 P CB 0.841 32.550 31.700 0.015 0.000 0.955 131 A N 2.428 125.269 122.820 0.034 0.000 2.366 131 A HA 0.182 4.506 4.320 0.006 0.000 0.250 131 A C 0.417 178.023 177.584 0.036 0.000 1.099 131 A CA -0.310 51.752 52.037 0.043 0.000 0.794 131 A CB -0.073 18.948 19.000 0.035 0.000 1.056 131 A HN 0.548 nan 8.150 nan 0.000 0.499 132 K N 0.141 120.565 120.400 0.041 0.000 2.350 132 K HA 0.345 4.669 4.320 0.006 0.000 0.279 132 K C 0.758 177.373 176.600 0.026 0.000 1.027 132 K CA 0.922 57.229 56.287 0.034 0.000 0.969 132 K CB 0.038 32.561 32.500 0.039 0.000 0.954 132 K HN 1.705 nan 8.250 nan 0.000 0.474 133 G N 3.140 111.952 108.800 0.021 0.000 2.333 133 G HA2 -0.250 3.713 3.960 0.006 0.000 0.296 133 G HA3 -0.250 3.713 3.960 0.006 0.000 0.296 133 G C -0.407 174.500 174.900 0.011 0.000 1.059 133 G CA 0.623 45.733 45.100 0.015 0.000 1.050 133 G HN 0.668 nan 8.290 nan 0.000 0.508 134 E N -0.844 119.361 120.200 0.009 0.000 2.378 134 E HA 0.390 4.744 4.350 0.006 0.000 0.283 134 E C -0.482 176.117 176.600 -0.003 0.000 0.979 134 E CA -1.069 55.334 56.400 0.005 0.000 0.795 134 E CB 1.167 30.872 29.700 0.009 0.000 1.221 134 E HN 0.071 nan 8.360 nan 0.000 0.428 135 L N 2.436 123.657 121.223 -0.005 0.000 2.467 135 L HA 0.137 4.481 4.340 0.006 0.000 0.270 135 L C 0.165 177.020 176.870 -0.024 0.000 1.205 135 L CA 0.108 54.940 54.840 -0.014 0.000 0.828 135 L CB 0.032 42.090 42.059 -0.001 0.000 1.101 135 L HN 0.499 nan 8.230 nan 0.000 0.479 136 L N 3.597 124.788 121.223 -0.054 0.000 2.278 136 L HA 0.366 4.710 4.340 0.006 0.000 0.287 136 L C -0.500 176.362 176.870 -0.012 0.000 1.072 136 L CA 0.282 55.079 54.840 -0.072 0.000 0.819 136 L CB 0.740 42.663 42.059 -0.227 0.000 1.176 136 L HN 0.253 nan 8.230 nan 0.000 0.435 137 V N 5.650 125.560 119.914 -0.007 0.000 2.340 137 V HA 0.311 4.435 4.120 0.006 0.000 0.277 137 V C -0.232 175.856 176.094 -0.010 0.000 1.017 137 V CA -0.767 61.536 62.300 0.005 0.000 0.820 137 V CB 1.275 33.100 31.823 0.004 0.000 1.028 137 V HN 0.635 nan 8.190 nan 0.000 0.436 138 E N 3.560 123.756 120.200 -0.007 0.000 2.415 138 E HA -0.014 4.339 4.350 0.006 0.000 0.260 138 E C 1.019 177.586 176.600 -0.054 0.000 1.016 138 E CA 0.103 56.480 56.400 -0.039 0.000 0.924 138 E CB 1.090 30.757 29.700 -0.054 0.000 0.961 138 E HN 0.604 nan 8.360 nan 0.000 0.459 139 K N 3.612 123.947 120.400 -0.109 0.000 2.148 139 K HA -0.115 4.209 4.320 0.006 0.000 0.204 139 K C -0.077 176.461 176.600 -0.102 0.000 1.050 139 K CA 1.024 57.221 56.287 -0.150 0.000 0.942 139 K CB 0.123 32.458 32.500 -0.274 0.000 0.724 139 K HN 0.508 nan 8.250 nan 0.000 0.446 140 H N 0.017 119.063 119.070 -0.041 0.000 2.581 140 H HA 0.210 4.770 4.556 0.007 0.000 0.308 140 H C -0.165 175.101 175.328 -0.103 0.000 1.040 140 H CA -0.607 55.419 56.048 -0.037 0.000 1.231 140 H CB 1.537 31.282 29.762 -0.028 0.000 1.396 140 H HN 0.011 nan 8.280 nan 0.000 0.467 141 K N 2.215 122.733 120.400 0.197 0.000 2.477 141 K HA 0.105 4.428 4.320 0.006 0.000 0.208 141 K C -0.265 176.570 176.600 0.392 0.000 1.117 141 K CA -0.149 56.289 56.287 0.253 0.000 1.039 141 K CB 1.076 33.654 32.500 0.131 0.000 0.937 141 K HN 0.377 nan 8.250 nan 0.000 0.570 142 L N 3.917 125.329 121.223 0.314 0.000 2.356 142 L HA 0.096 4.439 4.340 0.006 0.000 0.282 142 L C 0.562 177.436 176.870 0.005 0.000 1.132 142 L CA 0.816 55.738 54.840 0.137 0.000 0.923 142 L CB -0.294 41.831 42.059 0.110 0.000 1.278 142 L HN 0.193 nan 8.230 nan 0.000 0.436 143 T N 1.041 115.477 114.554 -0.196 0.000 2.680 143 T HA 0.020 4.374 4.350 0.006 0.000 0.314 143 T C 1.219 175.658 174.700 -0.435 0.000 1.045 143 T CA -0.137 61.644 62.100 -0.533 0.000 1.025 143 T CB 0.932 69.430 68.868 -0.617 0.000 1.000 143 T HN 0.469 nan 8.240 nan 0.000 0.535 144 L N 0.908 121.804 121.223 -0.546 0.000 2.095 144 L HA 0.167 4.510 4.340 0.006 0.000 0.204 144 L C 2.590 179.069 176.870 -0.653 0.000 1.080 144 L CA 2.238 56.687 54.840 -0.652 0.000 0.759 144 L CB -1.102 40.536 42.059 -0.702 0.000 0.914 144 L HN 0.979 nan 8.230 nan 0.000 0.439 145 E N -1.127 118.707 120.200 -0.609 0.000 2.515 145 E HA -0.173 4.181 4.350 0.006 0.000 0.201 145 E C 1.382 177.843 176.600 -0.233 0.000 1.071 145 E CA 1.154 57.292 56.400 -0.437 0.000 0.880 145 E CB -0.116 29.343 29.700 -0.402 0.000 0.828 145 E HN 0.658 nan 8.360 nan 0.000 0.540 146 E N -0.257 119.798 120.200 -0.243 0.000 2.508 146 E HA 0.234 4.588 4.350 0.006 0.000 0.217 146 E C -0.159 176.383 176.600 -0.097 0.000 0.896 146 E CA 0.125 56.444 56.400 -0.135 0.000 1.118 146 E CB 0.777 30.405 29.700 -0.120 0.000 1.133 146 E HN 0.301 nan 8.360 nan 0.000 0.526 147 A N 1.830 124.536 122.820 -0.189 0.000 2.444 147 A HA 0.081 4.404 4.320 0.006 0.000 0.273 147 A C 0.708 178.281 177.584 -0.017 0.000 1.136 147 A CA 0.087 52.041 52.037 -0.139 0.000 0.799 147 A CB 0.192 18.946 19.000 -0.411 0.000 1.081 147 A HN 0.072 nan 8.150 nan 0.000 0.509 148 K N 1.895 122.375 120.400 0.134 0.000 2.202 148 K HA 0.011 4.334 4.320 0.006 0.000 0.201 148 K C -0.066 176.732 176.600 0.329 0.000 1.051 148 K CA 0.613 57.035 56.287 0.225 0.000 0.977 148 K CB 0.110 32.699 32.500 0.148 0.000 0.792 148 K HN 0.808 nan 8.250 nan 0.000 0.469 149 E N 2.712 123.102 120.200 0.318 0.000 2.328 149 E HA 0.021 4.375 4.350 0.006 0.000 0.265 149 E C -0.855 176.025 176.600 0.467 0.000 1.057 149 E CA 0.036 56.630 56.400 0.324 0.000 0.916 149 E CB 0.503 30.364 29.700 0.268 0.000 0.993 149 E HN 0.065 nan 8.360 nan 0.000 0.446 150 K N 1.859 122.418 120.400 0.265 0.000 2.380 150 K HA 0.383 4.707 4.320 0.006 0.000 0.267 150 K C 0.545 177.304 176.600 0.266 0.000 0.990 150 K CA 0.372 56.762 56.287 0.172 0.000 0.946 150 K CB 0.632 33.117 32.500 -0.025 0.000 0.937 150 K HN 0.739 nan 8.250 nan 0.000 0.491 151 G N 1.037 110.009 108.800 0.286 0.000 2.293 151 G HA2 -0.103 3.861 3.960 0.006 0.000 0.282 151 G HA3 -0.103 3.861 3.960 0.006 0.000 0.282 151 G C -1.741 173.343 174.900 0.306 0.000 1.299 151 G CA -0.958 44.278 45.100 0.226 0.000 1.018 151 G HN 0.576 nan 8.290 nan 0.000 0.478 152 D N 0.386 120.867 120.400 0.136 0.000 2.277 152 D HA 0.598 5.241 4.640 0.006 0.000 0.249 152 D C -0.632 175.677 176.300 0.015 0.000 1.134 152 D CA 0.584 54.659 54.000 0.125 0.000 0.863 152 D CB 1.238 42.068 40.800 0.049 0.000 1.143 152 D HN 0.251 nan 8.370 nan 0.000 0.458 153 Y N 0.877 121.213 120.300 0.058 0.000 2.914 153 Y HA 0.578 5.131 4.550 0.005 0.000 0.315 153 Y C 0.113 176.022 175.900 0.016 0.000 1.345 153 Y CA -0.863 57.255 58.100 0.031 0.000 1.121 153 Y CB 1.536 40.008 38.460 0.020 0.000 1.363 153 Y HN 0.176 nan 8.280 nan 0.000 0.566 154 I N 1.524 122.214 120.570 0.199 0.000 2.644 154 I HA 0.154 4.327 4.170 0.006 0.000 0.291 154 I C -1.645 174.509 176.117 0.063 0.000 1.180 154 I CA -0.983 60.375 61.300 0.095 0.000 1.040 154 I CB 2.008 40.035 38.000 0.045 0.000 1.255 154 I HN 0.272 nan 8.210 nan 0.000 0.422 155 L N 7.318 128.572 121.223 0.051 0.000 2.515 155 L HA 0.339 4.683 4.340 0.006 0.000 0.281 155 L C 0.797 177.686 176.870 0.032 0.000 1.131 155 L CA 0.566 55.428 54.840 0.037 0.000 0.905 155 L CB 0.533 42.620 42.059 0.046 0.000 1.246 155 L HN 0.729 nan 8.230 nan 0.000 0.463 156 A N 5.930 128.741 122.820 -0.015 0.000 2.303 156 A HA 0.336 4.660 4.320 0.006 0.000 0.217 156 A C 0.867 178.510 177.584 0.098 0.000 1.205 156 A CA 0.083 52.067 52.037 -0.088 0.000 0.875 156 A CB 0.070 18.719 19.000 -0.585 0.000 0.910 156 A HN 0.713 nan 8.150 nan 0.000 0.501 157 R N -0.988 119.598 120.500 0.143 0.000 2.644 157 R HA 0.438 4.782 4.340 0.006 0.000 0.257 157 R C -1.952 174.482 176.300 0.223 0.000 1.082 157 R CA -0.161 56.047 56.100 0.180 0.000 0.927 157 R CB 1.309 31.678 30.300 0.116 0.000 1.258 157 R HN 0.388 nan 8.270 nan 0.000 0.459 158 V N 0.616 120.628 119.914 0.164 0.000 2.769 158 V HA 0.560 4.683 4.120 0.006 0.000 0.312 158 V C -0.242 175.931 176.094 0.131 0.000 1.061 158 V CA -0.830 61.568 62.300 0.164 0.000 0.931 158 V CB 1.472 33.340 31.823 0.075 0.000 1.010 158 V HN 0.957 nan 8.190 nan 0.000 0.433 159 H N 2.523 121.662 119.070 0.115 0.000 2.929 159 H HA 0.128 4.687 4.556 0.005 0.000 0.358 159 H C 1.016 176.320 175.328 -0.040 0.000 1.111 159 H CA 1.205 57.300 56.048 0.078 0.000 1.409 159 H CB 0.835 30.650 29.762 0.088 0.000 1.373 159 H HN 0.931 nan 8.280 nan 0.000 0.610 160 D N 1.977 121.973 120.400 -0.673 0.000 2.219 160 D HA -0.184 4.459 4.640 0.006 0.000 0.205 160 D C 0.175 176.280 176.300 -0.325 0.000 0.970 160 D CA 0.486 54.199 54.000 -0.478 0.000 0.851 160 D CB -0.180 40.396 40.800 -0.374 0.000 0.943 160 D HN 0.681 nan 8.370 nan 0.000 0.488 161 N N -0.272 118.229 118.700 -0.331 0.000 2.181 161 N HA -0.225 4.519 4.740 0.006 0.000 0.251 161 N C 0.794 176.356 175.510 0.087 0.000 1.234 161 N CA 0.086 53.116 53.050 -0.033 0.000 0.835 161 N CB 0.170 38.720 38.487 0.104 0.000 1.082 161 N HN -0.122 nan 8.380 nan 0.000 0.460 162 F N 2.676 122.610 119.950 -0.028 0.000 2.022 162 F HA -0.035 4.495 4.527 0.005 0.000 0.293 162 F C 1.542 177.307 175.800 -0.057 0.000 1.142 162 F CA 1.901 59.865 58.000 -0.060 0.000 1.177 162 F CB -0.938 37.954 39.000 -0.181 0.000 0.982 162 F HN 0.723 nan 8.300 nan 0.000 0.473 163 D N 0.660 120.893 120.400 -0.280 0.000 2.149 163 D HA -0.211 4.433 4.640 0.006 0.000 0.198 163 D C 2.148 178.349 176.300 -0.166 0.000 0.990 163 D CA 1.389 55.170 54.000 -0.365 0.000 0.839 163 D CB -0.625 40.053 40.800 -0.203 0.000 0.948 163 D HN 0.295 nan 8.370 nan 0.000 0.460 164 L N 0.257 121.420 121.223 -0.100 0.000 1.990 164 L HA -0.198 4.145 4.340 0.006 0.000 0.213 164 L C 1.791 178.669 176.870 0.014 0.000 1.072 164 L CA 1.650 56.439 54.840 -0.084 0.000 0.755 164 L CB -0.564 41.464 42.059 -0.052 0.000 0.889 164 L HN 0.020 nan 8.230 nan 0.000 0.432 165 L N -0.712 120.512 121.223 0.001 0.000 2.017 165 L HA -0.191 4.152 4.340 0.006 0.000 0.208 165 L C 2.518 179.400 176.870 0.020 0.000 1.073 165 L CA 2.338 57.205 54.840 0.045 0.000 0.745 165 L CB -1.597 40.524 42.059 0.103 0.000 0.894 165 L HN 0.335 nan 8.230 nan 0.000 0.432 166 T N -1.498 112.982 114.554 -0.124 0.000 2.624 166 T HA -0.337 4.017 4.350 0.006 0.000 0.268 166 T C 1.774 176.448 174.700 -0.044 0.000 1.041 166 T CA 2.090 64.090 62.100 -0.167 0.000 1.159 166 T CB -0.696 67.909 68.868 -0.437 0.000 0.863 166 T HN 0.381 nan 8.240 nan 0.000 0.434 167 Y N 1.568 121.779 120.300 -0.149 0.000 2.128 167 Y HA -0.161 4.393 4.550 0.007 0.000 0.284 167 Y C 2.093 177.962 175.900 -0.053 0.000 1.154 167 Y CA 1.343 59.387 58.100 -0.093 0.000 1.149 167 Y CB -0.372 38.034 38.460 -0.090 0.000 0.976 167 Y HN 0.118 nan 8.280 nan 0.000 0.505 168 L N -0.050 121.342 121.223 0.281 0.000 2.156 168 L HA -0.142 4.201 4.340 0.006 0.000 0.208 168 L C 2.351 179.257 176.870 0.060 0.000 1.095 168 L CA 1.312 56.266 54.840 0.190 0.000 0.770 168 L CB -0.481 41.682 42.059 0.172 0.000 0.914 168 L HN 0.266 nan 8.230 nan 0.000 0.439 169 E N 0.038 120.264 120.200 0.044 0.000 2.072 169 E HA -0.239 4.114 4.350 0.006 0.000 0.191 169 E C 2.272 178.861 176.600 -0.018 0.000 0.985 169 E CA 0.838 57.252 56.400 0.023 0.000 0.801 169 E CB -0.051 29.668 29.700 0.032 0.000 0.750 169 E HN 0.297 nan 8.360 nan 0.000 0.452 170 R N 0.899 121.364 120.500 -0.058 0.000 2.152 170 R HA -0.085 4.258 4.340 0.006 0.000 0.232 170 R C 0.942 177.166 176.300 -0.126 0.000 1.117 170 R CA 1.352 57.392 56.100 -0.100 0.000 0.981 170 R CB -0.035 30.177 30.300 -0.147 0.000 0.870 170 R HN 0.162 nan 8.270 nan 0.000 0.451 171 N N -1.038 117.573 118.700 -0.148 0.000 2.230 171 N HA 0.098 4.842 4.740 0.006 0.000 0.202 171 N C 0.032 175.517 175.510 -0.041 0.000 1.119 171 N CA 0.311 53.284 53.050 -0.128 0.000 0.851 171 N CB 1.158 39.523 38.487 -0.204 0.000 0.990 171 N HN 0.354 nan 8.380 nan 0.000 0.497 172 G N 1.369 110.157 108.800 -0.020 0.000 2.160 172 G HA2 -0.261 3.703 3.960 0.006 0.000 0.244 172 G HA3 -0.261 3.703 3.960 0.006 0.000 0.244 172 G C -0.172 174.744 174.900 0.027 0.000 1.022 172 G CA -0.194 44.910 45.100 0.006 0.000 0.741 172 G HN 0.229 nan 8.290 nan 0.000 0.508 173 L N 0.608 121.855 121.223 0.039 0.000 2.314 173 L HA 0.488 4.832 4.340 0.006 0.000 0.275 173 L C 0.530 177.439 176.870 0.064 0.000 1.068 173 L CA -0.723 54.150 54.840 0.055 0.000 0.894 173 L CB 1.232 43.331 42.059 0.066 0.000 1.275 173 L HN 0.175 nan 8.230 nan 0.000 0.432 174 Q N 1.227 121.063 119.800 0.060 0.000 2.293 174 Q HA 0.223 4.566 4.340 0.006 0.000 0.251 174 Q C -0.085 175.961 176.000 0.077 0.000 0.930 174 Q CA -0.285 55.558 55.803 0.068 0.000 0.893 174 Q CB 1.801 30.572 28.738 0.056 0.000 1.215 174 Q HN 0.409 nan 8.270 nan 0.000 0.425 175 V N 3.973 123.945 119.914 0.096 0.000 1.935 175 V HA 0.320 4.444 4.120 0.006 0.000 0.262 175 V C 0.982 177.133 176.094 0.095 0.000 1.726 175 V CA 1.110 63.475 62.300 0.109 0.000 1.656 175 V CB -0.890 31.028 31.823 0.158 0.000 1.532 175 V HN 0.982 nan 8.190 nan 0.000 0.509 176 G N 1.493 110.339 108.800 0.076 0.000 4.248 176 G HA2 -0.040 3.923 3.960 0.006 0.000 0.218 176 G HA3 -0.040 3.923 3.960 0.006 0.000 0.218 176 G C 0.285 175.219 174.900 0.057 0.000 0.790 176 G CA -0.421 44.720 45.100 0.068 0.000 0.844 176 G HN 0.477 nan 8.290 nan 0.000 0.588 177 K N 2.248 122.682 120.400 0.056 0.000 2.234 177 K HA 0.501 4.825 4.320 0.006 0.000 0.251 177 K C 0.756 177.389 176.600 0.056 0.000 1.011 177 K CA 0.742 57.061 56.287 0.052 0.000 0.889 177 K CB 0.319 32.849 32.500 0.050 0.000 1.011 177 K HN 0.299 nan 8.250 nan 0.000 0.505 178 T N 0.157 114.745 114.554 0.057 0.000 2.867 178 T HA 0.597 4.950 4.350 0.006 0.000 0.282 178 T C -0.134 174.616 174.700 0.083 0.000 1.000 178 T CA -0.879 61.263 62.100 0.069 0.000 1.042 178 T CB 0.545 69.448 68.868 0.059 0.000 0.973 178 T HN 0.263 nan 8.240 nan 0.000 0.465 179 I N 2.379 123.018 120.570 0.115 0.000 2.533 179 I HA 0.415 4.589 4.170 0.006 0.000 0.290 179 I C -0.034 176.198 176.117 0.191 0.000 1.056 179 I CA -0.793 60.585 61.300 0.130 0.000 1.057 179 I CB 2.235 40.298 38.000 0.104 0.000 1.240 179 I HN 0.824 nan 8.210 nan 0.000 0.423 180 R N 6.157 126.761 120.500 0.173 0.000 2.229 180 R HA 0.281 4.625 4.340 0.006 0.000 0.332 180 R C -1.185 175.270 176.300 0.257 0.000 0.989 180 R CA -0.461 55.766 56.100 0.212 0.000 0.842 180 R CB 0.716 31.100 30.300 0.140 0.000 1.119 180 R HN 0.359 nan 8.270 nan 0.000 0.456 181 F N 6.857 126.877 119.950 0.117 0.000 2.439 181 F HA 0.156 4.687 4.527 0.007 0.000 0.356 181 F C 0.367 176.215 175.800 0.081 0.000 1.161 181 F CA -0.742 57.290 58.000 0.054 0.000 1.151 181 F CB 0.330 39.294 39.000 -0.060 0.000 1.222 181 F HN 0.641 nan 8.300 nan 0.000 0.558 182 L N 4.450 125.605 121.223 -0.114 0.000 1.988 182 L HA 0.185 4.529 4.340 0.006 0.000 0.207 182 L C 1.357 177.921 176.870 -0.510 0.000 1.071 182 L CA 1.100 55.808 54.840 -0.220 0.000 0.744 182 L CB -0.787 41.226 42.059 -0.076 0.000 0.893 182 L HN 0.789 nan 8.230 nan 0.000 0.433 183 G N -3.048 105.335 108.800 -0.694 0.000 2.340 183 G HA2 0.061 4.024 3.960 0.006 0.000 0.300 183 G HA3 0.061 4.024 3.960 0.006 0.000 0.300 183 G C -2.061 172.715 174.900 -0.207 0.000 1.488 183 G CA -0.772 43.882 45.100 -0.744 0.000 0.878 183 G HN -0.104 nan 8.290 nan 0.000 0.618 184 Y N 0.849 121.017 120.300 -0.221 0.000 2.346 184 Y HA 0.477 5.031 4.550 0.007 0.000 0.330 184 Y C -0.174 175.590 175.900 -0.227 0.000 1.178 184 Y CA -0.443 57.492 58.100 -0.276 0.000 1.331 184 Y CB 1.226 39.542 38.460 -0.241 0.000 1.253 184 Y HN 0.456 nan 8.280 nan 0.000 0.529 185 D N 4.253 124.279 120.400 -0.624 0.000 2.280 185 D HA 0.071 4.715 4.640 0.006 0.000 0.236 185 D C -0.012 175.701 176.300 -0.978 0.000 1.082 185 D CA -0.260 53.396 54.000 -0.572 0.000 0.834 185 D CB 1.431 42.045 40.800 -0.310 0.000 1.100 185 D HN 0.698 nan 8.370 nan 0.000 0.486 186 D N 2.570 122.579 120.400 -0.650 0.000 2.144 186 D HA -0.146 4.497 4.640 0.006 0.000 0.199 186 D C 1.416 177.427 176.300 -0.481 0.000 0.984 186 D CA 0.856 54.510 54.000 -0.576 0.000 0.834 186 D CB 0.004 40.657 40.800 -0.246 0.000 0.955 186 D HN 0.489 nan 8.370 nan 0.000 0.465 187 F N 0.108 119.775 119.950 -0.471 0.000 2.262 187 F HA -0.014 4.516 4.527 0.006 0.000 0.292 187 F C 2.562 178.089 175.800 -0.454 0.000 1.081 187 F CA 0.593 58.360 58.000 -0.388 0.000 1.355 187 F CB 0.049 38.920 39.000 -0.214 0.000 1.069 187 F HN -0.212 nan 8.300 nan 0.000 0.506 188 S N -0.637 114.891 115.700 -0.287 0.000 2.353 188 S HA -0.240 4.233 4.470 0.006 0.000 0.222 188 S C 0.228 174.741 174.600 -0.145 0.000 1.035 188 S CA 2.141 60.232 58.200 -0.182 0.000 1.025 188 S CB -0.485 62.660 63.200 -0.091 0.000 0.902 188 S HN 0.717 nan 8.310 nan 0.000 0.440 189 H N -1.283 117.681 119.070 -0.176 0.000 3.046 189 H HA -0.058 4.502 4.556 0.006 0.000 0.249 189 H C -1.016 174.418 175.328 0.177 0.000 1.247 189 H CA 0.491 56.587 56.048 0.080 0.000 1.100 189 H CB -1.790 28.013 29.762 0.069 0.000 1.245 189 H HN 0.211 nan 8.280 nan 0.000 0.343 190 L N 1.014 122.296 121.223 0.097 0.000 2.333 190 L HA 0.398 4.742 4.340 0.006 0.000 0.280 190 L C -0.063 176.880 176.870 0.123 0.000 1.004 190 L CA -0.750 54.190 54.840 0.166 0.000 0.820 190 L CB 0.988 43.111 42.059 0.107 0.000 1.247 190 L HN 0.122 nan 8.230 nan 0.000 0.416 191 Y N 1.012 121.481 120.300 0.281 0.000 2.365 191 Y HA 0.180 4.733 4.550 0.006 0.000 0.340 191 Y C 0.819 176.858 175.900 0.230 0.000 1.016 191 Y CA -0.373 57.926 58.100 0.332 0.000 1.196 191 Y CB 1.157 39.797 38.460 0.299 0.000 1.167 191 Y HN 0.488 nan 8.280 nan 0.000 0.509 192 S N 5.404 121.267 115.700 0.273 0.000 2.474 192 S HA 0.450 4.924 4.470 0.006 0.000 0.276 192 S C -0.303 174.423 174.600 0.209 0.000 1.227 192 S CA -0.649 57.647 58.200 0.160 0.000 1.050 192 S CB 0.193 63.418 63.200 0.042 0.000 0.939 192 S HN 0.472 nan 8.310 nan 0.000 0.490 193 L N 2.533 123.868 121.223 0.188 0.000 2.342 193 L HA 0.587 4.930 4.340 0.006 0.000 0.271 193 L C -0.182 176.761 176.870 0.121 0.000 1.008 193 L CA -0.838 54.115 54.840 0.189 0.000 0.818 193 L CB 1.939 44.099 42.059 0.170 0.000 1.296 193 L HN 0.497 nan 8.230 nan 0.000 0.427 194 E N 2.441 122.712 120.200 0.119 0.000 2.129 194 E HA 0.505 4.859 4.350 0.006 0.000 0.268 194 E C -1.612 175.038 176.600 0.083 0.000 0.900 194 E CA -0.506 55.946 56.400 0.086 0.000 0.755 194 E CB 1.825 31.572 29.700 0.079 0.000 1.117 194 E HN 0.279 nan 8.360 nan 0.000 0.410 195 V N 4.462 124.414 119.914 0.064 0.000 2.655 195 V HA 0.381 4.505 4.120 0.006 0.000 0.301 195 V C -1.455 174.664 176.094 0.042 0.000 1.082 195 V CA -0.468 61.865 62.300 0.056 0.000 0.899 195 V CB 1.530 33.387 31.823 0.056 0.000 1.014 195 V HN 0.835 nan 8.190 nan 0.000 0.429 196 D N 4.890 125.313 120.400 0.039 0.000 2.746 196 D HA -0.147 4.497 4.640 0.006 0.000 0.241 196 D C 1.244 177.559 176.300 0.026 0.000 1.140 196 D CA 1.914 55.932 54.000 0.030 0.000 0.707 196 D CB -1.255 39.560 40.800 0.024 0.000 1.034 196 D HN 1.833 nan 8.370 nan 0.000 0.423 197 G N -0.366 108.451 108.800 0.028 0.000 2.343 197 G HA2 -0.405 3.558 3.960 0.006 0.000 0.264 197 G HA3 -0.405 3.558 3.960 0.006 0.000 0.264 197 G C 0.339 175.253 174.900 0.023 0.000 0.989 197 G CA 1.196 46.311 45.100 0.024 0.000 0.627 197 G HN 0.663 nan 8.290 nan 0.000 0.549 198 Q N 0.162 119.977 119.800 0.024 0.000 2.297 198 Q HA 0.588 4.932 4.340 0.006 0.000 0.268 198 Q C -0.434 175.585 176.000 0.031 0.000 1.045 198 Q CA -0.730 55.086 55.803 0.022 0.000 0.861 198 Q CB 1.244 29.991 28.738 0.016 0.000 1.344 198 Q HN 0.425 nan 8.270 nan 0.000 0.452 199 E N 2.703 122.921 120.200 0.030 0.000 2.214 199 E HA 0.508 4.861 4.350 0.006 0.000 0.274 199 E C -1.171 175.455 176.600 0.043 0.000 0.977 199 E CA -0.415 56.009 56.400 0.040 0.000 0.827 199 E CB 0.995 30.715 29.700 0.033 0.000 1.130 199 E HN 0.532 nan 8.360 nan 0.000 0.394 200 I N 2.118 122.725 120.570 0.063 0.000 2.865 200 I HA 0.228 4.402 4.170 0.006 0.000 0.302 200 I C -0.800 175.378 176.117 0.102 0.000 1.140 200 I CA -1.079 60.263 61.300 0.069 0.000 1.021 200 I CB 2.279 40.319 38.000 0.068 0.000 1.233 200 I HN 0.432 nan 8.210 nan 0.000 0.427 201 Q N 5.487 125.351 119.800 0.107 0.000 2.331 201 Q HA 0.639 4.983 4.340 0.006 0.000 0.267 201 Q C -1.306 174.800 176.000 0.178 0.000 1.006 201 Q CA -0.630 55.259 55.803 0.144 0.000 0.818 201 Q CB 3.039 31.845 28.738 0.112 0.000 1.276 201 Q HN 0.509 nan 8.270 nan 0.000 0.450 202 L N 1.198 122.559 121.223 0.230 0.000 2.341 202 L HA 0.691 5.035 4.340 0.006 0.000 0.278 202 L C 0.515 177.532 176.870 0.244 0.000 1.005 202 L CA -0.979 53.989 54.840 0.213 0.000 0.818 202 L CB 1.696 43.837 42.059 0.136 0.000 1.259 202 L HN 0.662 nan 8.230 nan 0.000 0.418 203 A N 2.305 125.222 122.820 0.162 0.000 2.250 203 A HA 0.031 4.354 4.320 0.006 0.000 0.284 203 A C 1.007 178.681 177.584 0.149 0.000 1.269 203 A CA 0.549 52.677 52.037 0.152 0.000 0.834 203 A CB 0.185 19.221 19.000 0.060 0.000 1.146 203 A HN 0.884 nan 8.150 nan 0.000 0.509 204 Q N -0.745 119.124 119.800 0.115 0.000 2.200 204 Q HA 0.032 4.376 4.340 0.006 0.000 0.197 204 Q C -0.912 175.026 176.000 -0.102 0.000 0.953 204 Q CA 0.617 56.464 55.803 0.074 0.000 0.851 204 Q CB -0.292 28.529 28.738 0.139 0.000 0.938 204 Q HN 0.616 nan 8.270 nan 0.000 0.488 205 P HA -0.176 nan 4.420 nan 0.000 0.218 205 P C 0.710 177.892 177.300 -0.197 0.000 1.146 205 P CA 1.131 64.144 63.100 -0.145 0.000 0.813 205 P CB 0.063 31.689 31.700 -0.123 0.000 0.778 206 I N -0.575 119.869 120.570 -0.211 0.000 3.059 206 I HA -0.005 4.168 4.170 0.006 0.000 0.270 206 I C 2.345 178.294 176.117 -0.281 0.000 1.238 206 I CA 0.650 61.790 61.300 -0.267 0.000 1.478 206 I CB -0.922 36.883 38.000 -0.325 0.000 1.097 206 I HN -0.101 nan 8.210 nan 0.000 0.455 207 A N -0.145 122.462 122.820 -0.355 0.000 2.169 207 A HA -0.016 4.308 4.320 0.006 0.000 0.210 207 A C 2.003 179.273 177.584 -0.523 0.000 1.168 207 A CA 0.273 51.987 52.037 -0.537 0.000 0.813 207 A CB -0.356 18.039 19.000 -1.008 0.000 0.861 207 A HN 0.529 nan 8.150 nan 0.000 0.481 208 Q N -0.843 118.711 119.800 -0.410 0.000 2.403 208 Q HA 0.117 4.461 4.340 0.006 0.000 0.203 208 Q C 0.629 176.390 176.000 -0.397 0.000 0.932 208 Q CA 0.626 56.199 55.803 -0.385 0.000 0.945 208 Q CB -0.063 28.511 28.738 -0.273 0.000 1.045 208 Q HN 0.638 nan 8.270 nan 0.000 0.511 209 Q N 0.745 120.336 119.800 -0.348 0.000 2.141 209 Q HA 0.432 4.775 4.340 0.006 0.000 0.248 209 Q C -0.913 174.994 176.000 -0.154 0.000 0.834 209 Q CA -0.134 55.535 55.803 -0.224 0.000 1.096 209 Q CB 0.984 29.641 28.738 -0.135 0.000 1.189 209 Q HN 0.340 nan 8.270 nan 0.000 0.471 210 I N 0.143 120.481 120.570 -0.387 0.000 2.647 210 I HA 0.415 4.589 4.170 0.006 0.000 0.295 210 I C -1.279 174.565 176.117 -0.455 0.000 1.078 210 I CA -1.198 59.969 61.300 -0.222 0.000 1.048 210 I CB 1.736 39.621 38.000 -0.191 0.000 1.239 210 I HN -0.065 nan 8.210 nan 0.000 0.421 211 Y N 4.016 124.268 120.300 -0.080 0.000 2.462 211 Y HA 0.715 5.269 4.550 0.006 0.000 0.346 211 Y C -0.002 175.838 175.900 -0.100 0.000 0.976 211 Y CA -0.999 57.053 58.100 -0.080 0.000 1.044 211 Y CB 1.965 40.420 38.460 -0.007 0.000 1.230 211 Y HN 0.294 nan 8.280 nan 0.000 0.455 212 V N -1.354 118.572 119.914 0.020 0.000 3.156 212 V HA 0.836 4.959 4.120 0.006 0.000 0.311 212 V C -1.146 175.002 176.094 0.091 0.000 1.208 212 V CA -1.155 61.160 62.300 0.025 0.000 1.063 212 V CB 2.672 34.461 31.823 -0.057 0.000 1.098 212 V HN 0.677 nan 8.190 nan 0.000 0.452 213 E N 0.445 120.752 120.200 0.178 0.000 2.343 213 E HA 0.350 4.703 4.350 0.006 0.000 0.288 213 E C -1.182 175.414 176.600 -0.008 0.000 0.907 213 E CA -0.753 55.707 56.400 0.101 0.000 0.792 213 E CB 2.514 32.196 29.700 -0.031 0.000 1.275 213 E HN 0.842 nan 8.360 nan 0.000 0.402 214 K N 0.000 120.227 120.400 -0.288 0.000 2.780 214 K HA 0.000 4.324 4.320 0.006 0.000 0.191 214 K CA 0.000 55.897 56.287 -0.650 0.000 0.838 214 K CB 0.000 32.073 32.500 -0.712 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543