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 3enq_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQDEMKKAAG WAALKYVEKG SIVGVGTGST VNHFIDALGT MSEEIKGAVS DATA SEQUENCE SSVASTEKLE ALGIKIFDCN EVASLDIYVD GADEINADRE MIKGGGAALT DATA SEQUENCE REKIVAAIAD KFICIVDGTK AVDVLGTFPL PVEVIPMARS YVARQLVKLG DATA SEQUENCE GDPCYREGVI TDNGNVILDV YGMKITNPKQ LEDQINAIPG VVTVGLFAHR DATA SEQUENCE GADVVITGTP EGAKIEE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.719 174.700 0.031 0.000 1.109 2 T CA 0.000 62.117 62.100 0.028 0.000 1.349 2 T CB 0.000 68.880 68.868 0.021 0.000 0.612 3 Q N 2.536 122.353 119.800 0.029 0.000 2.451 3 Q HA -0.108 4.230 4.340 -0.003 0.000 0.334 3 Q C -0.568 175.454 176.000 0.036 0.000 1.462 3 Q CA 1.037 56.854 55.803 0.023 0.000 0.876 3 Q CB -1.450 27.296 28.738 0.013 0.000 1.125 3 Q HN 0.824 nan 8.270 nan 0.000 0.358 4 D N -0.555 119.879 120.400 0.057 0.000 2.519 4 D HA -0.005 4.633 4.640 -0.003 0.000 0.238 4 D C 0.419 176.725 176.300 0.010 0.000 1.192 4 D CA -0.002 54.053 54.000 0.092 0.000 0.835 4 D CB 0.326 41.247 40.800 0.200 0.000 0.975 4 D HN 0.673 nan 8.370 nan 0.000 0.490 5 E N -0.015 120.172 120.200 -0.022 0.000 2.166 5 E HA 0.057 4.405 4.350 -0.003 0.000 0.192 5 E C 1.953 178.513 176.600 -0.067 0.000 0.967 5 E CA 0.324 56.682 56.400 -0.070 0.000 0.840 5 E CB 0.161 29.833 29.700 -0.046 0.000 0.795 5 E HN 0.307 nan 8.360 nan 0.000 0.470 6 M N 0.760 120.345 119.600 -0.024 0.000 2.288 6 M HA -0.040 4.438 4.480 -0.003 0.000 0.266 6 M C 2.021 178.329 176.300 0.013 0.000 1.072 6 M CA 1.036 56.333 55.300 -0.006 0.000 1.132 6 M CB -0.199 32.405 32.600 0.007 0.000 1.386 6 M HN -0.078 nan 8.290 nan 0.000 0.432 7 K N 1.003 121.420 120.400 0.028 0.000 2.044 7 K HA -0.206 4.112 4.320 -0.003 0.000 0.210 7 K C 2.107 178.746 176.600 0.066 0.000 1.049 7 K CA 1.509 57.852 56.287 0.093 0.000 0.927 7 K CB -0.246 32.367 32.500 0.189 0.000 0.713 7 K HN 0.287 nan 8.250 nan 0.000 0.443 8 K N 0.702 120.981 120.400 -0.202 0.000 2.062 8 K HA -0.080 4.238 4.320 -0.003 0.000 0.205 8 K C 2.154 178.795 176.600 0.068 0.000 1.051 8 K CA 1.002 57.115 56.287 -0.290 0.000 0.941 8 K CB -0.070 32.045 32.500 -0.642 0.000 0.719 8 K HN 0.107 nan 8.250 nan 0.000 0.440 9 A N 1.472 124.292 122.820 -0.000 0.000 1.859 9 A HA -0.217 4.101 4.320 -0.003 0.000 0.217 9 A C 2.385 180.048 177.584 0.131 0.000 1.198 9 A CA 2.315 54.382 52.037 0.049 0.000 0.629 9 A CB -1.240 17.766 19.000 0.009 0.000 0.830 9 A HN 0.506 nan 8.150 nan 0.000 0.446 10 A N -0.713 122.169 122.820 0.104 0.000 1.849 10 A HA 0.016 4.334 4.320 -0.003 0.000 0.217 10 A C 2.572 180.251 177.584 0.159 0.000 1.202 10 A CA 2.493 54.595 52.037 0.109 0.000 0.629 10 A CB -1.708 17.335 19.000 0.073 0.000 0.834 10 A HN 1.009 nan 8.150 nan 0.000 0.447 11 G N -1.968 106.955 108.800 0.205 0.000 2.469 11 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.219 11 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.219 11 G C 1.323 176.402 174.900 0.299 0.000 1.150 11 G CA 1.123 46.376 45.100 0.256 0.000 0.763 11 G HN 0.647 nan 8.290 nan 0.000 0.561 12 W N 0.912 122.309 121.300 0.162 0.000 2.519 12 W HA 0.314 4.972 4.660 -0.003 0.000 0.266 12 W C 2.874 179.480 176.519 0.144 0.000 1.253 12 W CA 0.637 58.070 57.345 0.146 0.000 1.274 12 W CB -0.165 29.334 29.460 0.065 0.000 1.114 12 W HN 0.275 nan 8.180 nan 0.000 0.596 13 A N 0.315 123.321 122.820 0.309 0.000 1.972 13 A HA -0.012 4.306 4.320 -0.003 0.000 0.219 13 A C 2.109 179.828 177.584 0.225 0.000 1.169 13 A CA 1.912 54.080 52.037 0.218 0.000 0.635 13 A CB -1.061 18.038 19.000 0.165 0.000 0.810 13 A HN 0.143 nan 8.150 nan 0.000 0.446 14 A N -0.808 122.148 122.820 0.227 0.000 2.121 14 A HA 0.048 4.366 4.320 -0.003 0.000 0.218 14 A C 1.909 179.686 177.584 0.321 0.000 1.154 14 A CA 1.363 53.531 52.037 0.219 0.000 0.679 14 A CB -0.465 18.425 19.000 -0.183 0.000 0.795 14 A HN 0.512 nan 8.150 nan 0.000 0.458 15 L N -0.079 121.343 121.223 0.332 0.000 2.265 15 L HA -0.116 4.222 4.340 -0.003 0.000 0.215 15 L C 2.055 179.009 176.870 0.140 0.000 1.117 15 L CA 1.710 56.717 54.840 0.279 0.000 0.782 15 L CB -0.389 41.749 42.059 0.132 0.000 0.914 15 L HN 0.317 nan 8.230 nan 0.000 0.441 16 K N -1.585 118.837 120.400 0.036 0.000 2.283 16 K HA -0.160 4.158 4.320 -0.003 0.000 0.202 16 K C 1.706 178.134 176.600 -0.286 0.000 1.048 16 K CA 1.269 57.460 56.287 -0.159 0.000 0.948 16 K CB -0.236 32.093 32.500 -0.286 0.000 0.742 16 K HN 0.378 nan 8.250 nan 0.000 0.458 17 Y N 0.664 120.993 120.300 0.049 0.000 2.561 17 Y HA -0.021 4.527 4.550 -0.003 0.000 0.291 17 Y C 0.919 176.844 175.900 0.042 0.000 1.141 17 Y CA -0.042 58.075 58.100 0.028 0.000 1.303 17 Y CB 0.185 38.639 38.460 -0.009 0.000 1.015 17 Y HN -0.288 nan 8.280 nan 0.000 0.547 18 V N 2.208 122.220 119.914 0.164 0.000 2.408 18 V HA 0.049 4.167 4.120 -0.003 0.000 0.267 18 V C 0.090 176.227 176.094 0.071 0.000 1.047 18 V CA -0.834 61.548 62.300 0.136 0.000 0.937 18 V CB 0.571 32.494 31.823 0.166 0.000 0.999 18 V HN 0.180 nan 8.190 nan 0.000 0.472 19 E N 4.151 124.387 120.200 0.060 0.000 2.249 19 E HA 0.268 4.616 4.350 -0.003 0.000 0.280 19 E C -0.124 176.491 176.600 0.025 0.000 1.016 19 E CA -0.680 55.741 56.400 0.035 0.000 0.830 19 E CB 1.219 30.939 29.700 0.032 0.000 1.081 19 E HN 0.508 nan 8.360 nan 0.000 0.395 20 K N 0.648 121.058 120.400 0.017 0.000 2.578 20 K HA -0.154 4.164 4.320 -0.003 0.000 0.279 20 K C 0.968 177.573 176.600 0.010 0.000 0.983 20 K CA 1.340 57.635 56.287 0.012 0.000 1.078 20 K CB 0.126 32.631 32.500 0.009 0.000 0.852 20 K HN 0.915 nan 8.250 nan 0.000 0.490 21 G N 1.329 110.134 108.800 0.009 0.000 2.212 21 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.266 21 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.266 21 G C 0.131 175.025 174.900 -0.010 0.000 0.978 21 G CA 0.636 45.738 45.100 0.003 0.000 0.632 21 G HN 0.760 nan 8.290 nan 0.000 0.537 22 S N -0.350 115.346 115.700 -0.006 0.000 2.672 22 S HA 0.760 5.228 4.470 -0.003 0.000 0.276 22 S C 0.187 174.767 174.600 -0.033 0.000 1.207 22 S CA -0.792 57.394 58.200 -0.023 0.000 1.002 22 S CB 1.700 64.900 63.200 -0.000 0.000 0.998 22 S HN 0.608 nan 8.310 nan 0.000 0.542 23 I N 2.072 122.592 120.570 -0.082 0.000 2.315 23 I HA 0.322 4.490 4.170 -0.003 0.000 0.291 23 I C -0.756 175.357 176.117 -0.007 0.000 1.006 23 I CA -0.903 60.346 61.300 -0.085 0.000 1.265 23 I CB 1.478 39.308 38.000 -0.283 0.000 1.387 23 I HN 0.375 nan 8.210 nan 0.000 0.475 24 V N 5.446 125.391 119.914 0.052 0.000 2.407 24 V HA 0.437 4.555 4.120 -0.003 0.000 0.278 24 V C 0.806 176.967 176.094 0.113 0.000 1.037 24 V CA -0.611 61.745 62.300 0.094 0.000 0.900 24 V CB 1.386 33.297 31.823 0.147 0.000 0.983 24 V HN 0.895 nan 8.190 nan 0.000 0.459 25 G N 3.647 112.518 108.800 0.118 0.000 2.370 25 G HA2 0.514 4.472 3.960 -0.003 0.000 0.272 25 G HA3 0.514 4.472 3.960 -0.003 0.000 0.272 25 G C -0.780 174.215 174.900 0.157 0.000 1.208 25 G CA -0.162 45.060 45.100 0.204 0.000 0.856 25 G HN 0.580 nan 8.290 nan 0.000 0.500 26 V N 2.419 122.434 119.914 0.169 0.000 2.577 26 V HA 0.674 4.792 4.120 -0.003 0.000 0.303 26 V C 0.932 177.014 176.094 -0.021 0.000 1.042 26 V CA -0.112 62.199 62.300 0.018 0.000 0.872 26 V CB 1.319 33.212 31.823 0.116 0.000 0.998 26 V HN 0.943 nan 8.190 nan 0.000 0.423 27 G N 2.550 111.161 108.800 -0.316 0.000 2.928 27 G HA2 0.596 4.554 3.960 -0.003 0.000 0.163 27 G HA3 0.596 4.554 3.960 -0.003 0.000 0.163 27 G C -0.043 174.831 174.900 -0.044 0.000 1.573 27 G CA 0.453 45.449 45.100 -0.175 0.000 1.084 27 G HN 0.772 nan 8.290 nan 0.000 0.569 28 T N -3.048 111.480 114.554 -0.043 0.000 2.731 28 T HA 0.633 4.981 4.350 -0.003 0.000 0.300 28 T C -0.390 174.294 174.700 -0.026 0.000 1.283 28 T CA 1.015 63.105 62.100 -0.017 0.000 1.005 28 T CB 1.200 70.076 68.868 0.013 0.000 1.420 28 T HN 2.297 nan 8.240 nan 0.000 0.503 29 G N 0.526 109.317 108.800 -0.015 0.000 2.392 29 G HA2 0.143 4.101 3.960 -0.003 0.000 0.677 29 G HA3 0.143 4.101 3.960 -0.003 0.000 0.677 29 G C 0.722 175.608 174.900 -0.022 0.000 1.334 29 G CA 0.637 45.729 45.100 -0.013 0.000 0.961 29 G HN 1.616 nan 8.290 nan 0.000 0.616 30 S N -1.435 114.256 115.700 -0.015 0.000 2.402 30 S HA -0.098 4.370 4.470 -0.003 0.000 0.229 30 S C 2.369 176.959 174.600 -0.018 0.000 1.021 30 S CA 2.698 60.870 58.200 -0.048 0.000 0.974 30 S CB -0.315 62.886 63.200 0.001 0.000 0.800 30 S HN 2.119 nan 8.310 nan 0.000 0.484 31 T N 0.522 115.118 114.554 0.071 0.000 2.942 31 T HA 0.091 4.439 4.350 -0.003 0.000 0.265 31 T C 1.721 176.498 174.700 0.129 0.000 1.062 31 T CA 1.001 63.199 62.100 0.162 0.000 1.139 31 T CB -0.555 68.390 68.868 0.127 0.000 0.883 31 T HN 0.223 nan 8.240 nan 0.000 0.468 32 V N 3.825 123.767 119.914 0.047 0.000 2.427 32 V HA -0.135 3.983 4.120 -0.003 0.000 0.248 32 V C 2.917 179.057 176.094 0.077 0.000 1.051 32 V CA 1.929 64.267 62.300 0.064 0.000 1.048 32 V CB -0.894 30.922 31.823 -0.012 0.000 0.666 32 V HN 0.735 nan 8.190 nan 0.000 0.456 33 N N 0.225 118.914 118.700 -0.018 0.000 2.205 33 N HA -0.269 4.469 4.740 -0.003 0.000 0.186 33 N C 1.705 177.151 175.510 -0.106 0.000 1.015 33 N CA 1.875 54.873 53.050 -0.088 0.000 0.862 33 N CB -0.440 37.973 38.487 -0.122 0.000 0.986 33 N HN 0.598 nan 8.380 nan 0.000 0.429 34 H N -0.480 118.626 119.070 0.060 0.000 2.389 34 H HA -0.075 4.479 4.556 -0.003 0.000 0.299 34 H C 1.640 176.902 175.328 -0.109 0.000 1.081 34 H CA 1.056 57.156 56.048 0.087 0.000 1.345 34 H CB -0.682 29.214 29.762 0.224 0.000 1.393 34 H HN 0.300 nan 8.280 nan 0.000 0.520 35 F N 1.729 121.631 119.950 -0.080 0.000 2.216 35 F HA -0.124 4.401 4.527 -0.003 0.000 0.300 35 F C 2.187 177.821 175.800 -0.277 0.000 1.085 35 F CA 0.821 58.682 58.000 -0.232 0.000 1.326 35 F CB -0.523 38.392 39.000 -0.141 0.000 1.027 35 F HN -0.038 nan 8.300 nan 0.000 0.497 36 I N 0.011 120.366 120.570 -0.358 0.000 2.546 36 I HA -0.220 3.948 4.170 -0.003 0.000 0.255 36 I C 1.789 177.662 176.117 -0.406 0.000 1.163 36 I CA 0.998 62.049 61.300 -0.414 0.000 1.457 36 I CB -0.549 37.343 38.000 -0.179 0.000 1.092 36 I HN 0.026 nan 8.210 nan 0.000 0.434 37 D N 1.168 121.362 120.400 -0.343 0.000 2.149 37 D HA -0.092 4.546 4.640 -0.003 0.000 0.201 37 D C 2.320 178.247 176.300 -0.621 0.000 0.972 37 D CA 1.430 55.270 54.000 -0.266 0.000 0.835 37 D CB -0.075 40.756 40.800 0.052 0.000 0.966 37 D HN 0.317 nan 8.370 nan 0.000 0.476 38 A N 0.797 122.862 122.820 -1.257 0.000 1.877 38 A HA -0.138 4.180 4.320 -0.003 0.000 0.216 38 A C 2.140 179.234 177.584 -0.817 0.000 1.186 38 A CA 0.941 52.024 52.037 -1.590 0.000 0.620 38 A CB -0.773 17.301 19.000 -1.543 0.000 0.822 38 A HN 0.225 nan 8.150 nan 0.000 0.443 39 L N 0.302 121.014 121.223 -0.851 0.000 2.042 39 L HA -0.061 4.277 4.340 -0.003 0.000 0.210 39 L C 2.397 179.058 176.870 -0.348 0.000 1.076 39 L CA 2.201 56.660 54.840 -0.635 0.000 0.749 39 L CB -1.066 40.490 42.059 -0.839 0.000 0.893 39 L HN 0.329 nan 8.230 nan 0.000 0.432 40 G N -2.496 106.122 108.800 -0.303 0.000 2.470 40 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.220 40 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.220 40 G C 1.500 176.332 174.900 -0.113 0.000 1.121 40 G CA 1.074 46.074 45.100 -0.167 0.000 0.766 40 G HN 0.399 nan 8.290 nan 0.000 0.553 41 T N 1.051 115.523 114.554 -0.137 0.000 2.929 41 T HA -0.039 4.309 4.350 -0.003 0.000 0.271 41 T C 1.766 176.442 174.700 -0.040 0.000 1.085 41 T CA 1.391 63.462 62.100 -0.048 0.000 1.125 41 T CB -0.239 68.618 68.868 -0.017 0.000 0.874 41 T HN 0.578 nan 8.240 nan 0.000 0.494 42 M N -1.470 118.083 119.600 -0.078 0.000 2.911 42 M HA 0.531 5.009 4.480 -0.003 0.000 0.381 42 M C 1.216 177.488 176.300 -0.046 0.000 1.287 42 M CA -0.314 54.958 55.300 -0.047 0.000 0.858 42 M CB 0.558 33.134 32.600 -0.039 0.000 1.385 42 M HN -0.260 nan 8.290 nan 0.000 0.504 43 S N 2.354 118.024 115.700 -0.050 0.000 2.392 43 S HA -0.191 4.277 4.470 -0.003 0.000 0.232 43 S C 1.581 176.173 174.600 -0.014 0.000 1.041 43 S CA 2.592 60.770 58.200 -0.037 0.000 1.026 43 S CB -0.177 63.002 63.200 -0.034 0.000 0.845 43 S HN 0.834 nan 8.310 nan 0.000 0.465 44 E N 0.885 121.079 120.200 -0.009 0.000 2.208 44 E HA -0.080 4.268 4.350 -0.003 0.000 0.193 44 E C 1.339 177.942 176.600 0.006 0.000 0.988 44 E CA 0.915 57.316 56.400 0.001 0.000 0.828 44 E CB -0.169 29.532 29.700 0.001 0.000 0.763 44 E HN 0.554 nan 8.360 nan 0.000 0.478 45 E N 0.139 120.340 120.200 0.003 0.000 2.481 45 E HA 0.136 4.484 4.350 -0.003 0.000 0.198 45 E C -0.217 176.390 176.600 0.011 0.000 1.027 45 E CA -0.151 56.253 56.400 0.007 0.000 0.900 45 E CB 0.633 30.335 29.700 0.004 0.000 0.993 45 E HN 0.120 nan 8.360 nan 0.000 0.482 46 I N 1.107 121.686 120.570 0.015 0.000 2.509 46 I HA 0.112 4.280 4.170 -0.003 0.000 0.293 46 I C 0.979 177.124 176.117 0.047 0.000 1.020 46 I CA -0.474 60.840 61.300 0.024 0.000 1.088 46 I CB 1.991 40.000 38.000 0.014 0.000 1.267 46 I HN -0.124 nan 8.210 nan 0.000 0.430 47 K N 3.478 123.910 120.400 0.053 0.000 2.103 47 K HA 0.169 4.487 4.320 -0.003 0.000 0.204 47 K C 0.731 177.479 176.600 0.246 0.000 1.052 47 K CA 1.070 57.417 56.287 0.101 0.000 0.945 47 K CB 0.420 32.930 32.500 0.017 0.000 0.722 47 K HN 0.914 nan 8.250 nan 0.000 0.443 48 G N -1.098 107.827 108.800 0.209 0.000 2.336 48 G HA2 0.455 4.413 3.960 -0.003 0.000 0.286 48 G HA3 0.455 4.413 3.960 -0.003 0.000 0.286 48 G C -1.903 173.126 174.900 0.214 0.000 1.269 48 G CA -0.378 44.909 45.100 0.311 0.000 0.873 48 G HN 0.275 nan 8.290 nan 0.000 0.494 49 A N -1.317 121.665 122.820 0.271 0.000 2.539 49 A HA 0.841 5.159 4.320 -0.003 0.000 0.296 49 A C -1.169 176.548 177.584 0.222 0.000 1.073 49 A CA -0.509 51.637 52.037 0.183 0.000 0.700 49 A CB 2.023 21.092 19.000 0.115 0.000 1.296 49 A HN 1.635 nan 8.150 nan 0.000 0.405 50 V N 1.142 121.154 119.914 0.163 0.000 2.459 50 V HA 0.738 4.856 4.120 -0.003 0.000 0.295 50 V C 0.279 176.453 176.094 0.133 0.000 1.029 50 V CA -0.313 62.073 62.300 0.144 0.000 0.874 50 V CB 1.622 33.509 31.823 0.107 0.000 0.985 50 V HN 0.967 nan 8.190 nan 0.000 0.438 51 S N 2.117 117.885 115.700 0.113 0.000 2.542 51 S HA 0.435 4.903 4.470 -0.003 0.000 0.293 51 S C 0.769 175.436 174.600 0.110 0.000 1.089 51 S CA 0.052 58.324 58.200 0.120 0.000 0.961 51 S CB 1.999 65.252 63.200 0.087 0.000 1.062 51 S HN 0.944 nan 8.310 nan 0.000 0.483 52 S N 1.874 117.666 115.700 0.153 0.000 2.575 52 S HA 0.267 4.735 4.470 -0.003 0.000 0.215 52 S C 0.401 175.060 174.600 0.098 0.000 0.966 52 S CA 0.040 58.315 58.200 0.126 0.000 0.911 52 S CB -0.199 63.112 63.200 0.185 0.000 0.780 52 S HN 0.818 nan 8.310 nan 0.000 0.514 53 S N 0.017 115.766 115.700 0.081 0.000 2.571 53 S HA 0.499 4.967 4.470 -0.003 0.000 0.284 53 S C 0.765 175.390 174.600 0.041 0.000 1.128 53 S CA -0.625 57.611 58.200 0.059 0.000 0.970 53 S CB 1.566 64.799 63.200 0.055 0.000 1.039 53 S HN -0.002 nan 8.310 nan 0.000 0.485 54 V N 4.369 124.303 119.914 0.033 0.000 2.287 54 V HA -0.133 3.985 4.120 -0.003 0.000 0.248 54 V C 3.039 179.143 176.094 0.016 0.000 1.053 54 V CA 2.527 64.841 62.300 0.023 0.000 1.027 54 V CB -1.672 30.164 31.823 0.021 0.000 0.646 54 V HN 0.999 nan 8.190 nan 0.000 0.447 55 A N 0.009 122.838 122.820 0.015 0.000 1.892 55 A HA -0.255 4.063 4.320 -0.003 0.000 0.218 55 A C 2.496 180.081 177.584 0.002 0.000 1.188 55 A CA 2.595 54.636 52.037 0.007 0.000 0.631 55 A CB -0.892 18.111 19.000 0.006 0.000 0.822 55 A HN 0.522 nan 8.150 nan 0.000 0.447 56 S N -0.934 114.772 115.700 0.009 0.000 2.368 56 S HA -0.159 4.309 4.470 -0.003 0.000 0.225 56 S C 2.272 176.876 174.600 0.007 0.000 1.030 56 S CA 1.937 60.141 58.200 0.006 0.000 0.999 56 S CB -0.653 62.560 63.200 0.022 0.000 0.844 56 S HN 0.895 nan 8.310 nan 0.000 0.459 57 T N 1.045 115.609 114.554 0.016 0.000 2.777 57 T HA -0.056 4.292 4.350 -0.003 0.000 0.266 57 T C 1.537 176.237 174.700 -0.001 0.000 1.040 57 T CA 1.408 63.516 62.100 0.013 0.000 1.141 57 T CB -0.382 68.498 68.868 0.020 0.000 0.868 57 T HN 0.418 nan 8.240 nan 0.000 0.444 58 E N 0.606 120.804 120.200 -0.002 0.000 2.118 58 E HA -0.119 4.229 4.350 -0.003 0.000 0.195 58 E C 2.329 178.921 176.600 -0.013 0.000 0.992 58 E CA 1.200 57.595 56.400 -0.007 0.000 0.804 58 E CB -0.112 29.585 29.700 -0.005 0.000 0.741 58 E HN 0.548 nan 8.360 nan 0.000 0.458 59 K N 0.545 120.936 120.400 -0.016 0.000 2.025 59 K HA -0.133 4.185 4.320 -0.003 0.000 0.207 59 K C 2.094 178.673 176.600 -0.035 0.000 1.049 59 K CA 0.887 57.158 56.287 -0.026 0.000 0.933 59 K CB -0.010 32.470 32.500 -0.033 0.000 0.714 59 K HN 0.055 nan 8.250 nan 0.000 0.438 60 L N 0.869 122.073 121.223 -0.031 0.000 2.046 60 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 60 L C 2.264 179.117 176.870 -0.028 0.000 1.077 60 L CA 1.455 56.274 54.840 -0.035 0.000 0.747 60 L CB -0.352 41.697 42.059 -0.017 0.000 0.896 60 L HN 0.235 nan 8.230 nan 0.000 0.432 61 E N 0.186 120.373 120.200 -0.022 0.000 2.038 61 E HA -0.259 4.088 4.350 -0.003 0.000 0.195 61 E C 2.335 178.920 176.600 -0.024 0.000 1.000 61 E CA 1.262 57.648 56.400 -0.024 0.000 0.803 61 E CB -0.292 29.394 29.700 -0.023 0.000 0.750 61 E HN 0.504 nan 8.360 nan 0.000 0.448 62 A N 1.098 123.905 122.820 -0.022 0.000 1.986 62 A HA -0.170 4.148 4.320 -0.003 0.000 0.220 62 A C 2.068 179.639 177.584 -0.022 0.000 1.171 62 A CA 1.149 53.174 52.037 -0.020 0.000 0.640 62 A CB -0.607 18.383 19.000 -0.017 0.000 0.811 62 A HN 0.173 nan 8.150 nan 0.000 0.451 63 L N -0.774 120.431 121.223 -0.030 0.000 2.650 63 L HA 0.122 4.460 4.340 -0.003 0.000 0.235 63 L C 1.629 178.481 176.870 -0.029 0.000 1.149 63 L CA 0.420 55.240 54.840 -0.034 0.000 0.887 63 L CB -0.465 41.561 42.059 -0.055 0.000 1.021 63 L HN 0.592 nan 8.230 nan 0.000 0.441 64 G N 0.996 109.781 108.800 -0.025 0.000 2.203 64 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.263 64 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.263 64 G C 0.183 175.072 174.900 -0.019 0.000 1.012 64 G CA -0.013 45.074 45.100 -0.021 0.000 0.749 64 G HN 0.347 nan 8.290 nan 0.000 0.512 65 I N 0.409 120.967 120.570 -0.019 0.000 2.352 65 I HA 0.208 4.376 4.170 -0.003 0.000 0.290 65 I C 1.006 177.123 176.117 -0.001 0.000 1.036 65 I CA -0.530 60.768 61.300 -0.003 0.000 1.336 65 I CB 1.077 39.073 38.000 -0.007 0.000 1.407 65 I HN 0.094 nan 8.210 nan 0.000 0.497 66 K N 6.379 126.783 120.400 0.008 0.000 2.511 66 K HA 0.079 4.397 4.320 -0.003 0.000 0.280 66 K C -0.600 175.967 176.600 -0.056 0.000 1.008 66 K CA -0.047 56.202 56.287 -0.063 0.000 1.050 66 K CB 0.361 32.817 32.500 -0.072 0.000 0.889 66 K HN 0.367 nan 8.250 nan 0.000 0.484 67 I N 6.195 126.673 120.570 -0.154 0.000 2.331 67 I HA 0.216 4.384 4.170 -0.003 0.000 0.292 67 I C -0.092 175.871 176.117 -0.255 0.000 0.998 67 I CA -0.303 60.947 61.300 -0.084 0.000 1.267 67 I CB 0.233 38.208 38.000 -0.041 0.000 1.386 67 I HN 0.449 nan 8.210 nan 0.000 0.476 68 F N 3.459 123.414 119.950 0.008 0.000 2.432 68 F HA 0.334 4.859 4.527 -0.003 0.000 0.329 68 F C 0.845 176.649 175.800 0.006 0.000 1.076 68 F CA -0.604 57.400 58.000 0.006 0.000 1.018 68 F CB 1.075 40.080 39.000 0.007 0.000 1.201 68 F HN 0.370 nan 8.300 nan 0.000 0.489 69 D N 0.700 121.211 120.400 0.185 0.000 2.210 69 D HA 0.132 4.770 4.640 -0.003 0.000 0.249 69 D C 0.719 177.088 176.300 0.115 0.000 1.078 69 D CA -0.223 53.840 54.000 0.106 0.000 0.875 69 D CB 1.680 42.526 40.800 0.076 0.000 1.175 69 D HN 0.608 nan 8.370 nan 0.000 0.440 70 C N 2.929 122.269 119.300 0.066 0.000 2.401 70 C HA -0.171 4.287 4.460 -0.003 0.000 0.276 70 C C 2.080 177.087 174.990 0.030 0.000 1.233 70 C CA 0.778 59.817 59.018 0.035 0.000 1.753 70 C CB -1.231 26.512 27.740 0.006 0.000 2.029 70 C HN 0.715 nan 8.230 nan 0.000 0.478 71 N N 0.111 118.831 118.700 0.033 0.000 2.573 71 N HA -0.086 4.652 4.740 -0.003 0.000 0.187 71 N C 1.307 176.842 175.510 0.041 0.000 1.107 71 N CA 0.528 53.594 53.050 0.026 0.000 0.918 71 N CB -0.095 38.405 38.487 0.021 0.000 0.966 71 N HN 0.659 nan 8.380 nan 0.000 0.448 72 E N 0.288 120.532 120.200 0.073 0.000 2.479 72 E HA 0.019 4.367 4.350 -0.003 0.000 0.193 72 E C -0.061 176.572 176.600 0.055 0.000 1.049 72 E CA 0.041 56.500 56.400 0.098 0.000 0.870 72 E CB 0.588 30.413 29.700 0.209 0.000 0.944 72 E HN 0.180 nan 8.360 nan 0.000 0.492 73 V N -2.922 117.001 119.914 0.016 0.000 2.769 73 V HA 0.669 4.787 4.120 -0.003 0.000 0.312 73 V C 0.559 176.635 176.094 -0.031 0.000 1.061 73 V CA -0.500 61.776 62.300 -0.040 0.000 0.931 73 V CB 1.716 33.487 31.823 -0.087 0.000 1.010 73 V HN -0.060 nan 8.190 nan 0.000 0.433 74 A N 3.212 126.010 122.820 -0.038 0.000 2.123 74 A HA 0.568 4.886 4.320 -0.003 0.000 0.214 74 A C 1.099 178.663 177.584 -0.032 0.000 1.152 74 A CA 1.000 53.020 52.037 -0.029 0.000 0.728 74 A CB -0.528 18.457 19.000 -0.025 0.000 0.814 74 A HN 2.033 nan 8.150 nan 0.000 0.464 75 S N -2.672 113.003 115.700 -0.041 0.000 2.663 75 S HA 0.628 5.096 4.470 -0.003 0.000 0.264 75 S C -1.345 173.227 174.600 -0.047 0.000 1.112 75 S CA -0.878 57.299 58.200 -0.038 0.000 0.823 75 S CB 0.390 63.574 63.200 -0.027 0.000 1.111 75 S HN 0.299 nan 8.310 nan 0.000 0.476 76 L N 0.955 122.159 121.223 -0.032 0.000 2.371 76 L HA 0.547 4.885 4.340 -0.003 0.000 0.262 76 L C -0.028 176.839 176.870 -0.006 0.000 1.006 76 L CA -0.954 53.871 54.840 -0.025 0.000 0.818 76 L CB 1.945 43.999 42.059 -0.009 0.000 1.354 76 L HN 0.735 nan 8.230 nan 0.000 0.415 77 D N 1.322 121.723 120.400 0.002 0.000 2.123 77 D HA 0.088 4.726 4.640 -0.003 0.000 0.200 77 D C 0.246 176.563 176.300 0.029 0.000 0.976 77 D CA 1.485 55.496 54.000 0.018 0.000 0.831 77 D CB 0.386 41.202 40.800 0.026 0.000 0.974 77 D HN 0.455 nan 8.370 nan 0.000 0.469 78 I N -4.152 116.437 120.570 0.030 0.000 2.994 78 I HA 0.524 4.692 4.170 -0.003 0.000 0.306 78 I C -1.671 174.467 176.117 0.036 0.000 1.195 78 I CA -1.338 59.971 61.300 0.016 0.000 1.001 78 I CB 2.634 40.631 38.000 -0.005 0.000 1.244 78 I HN -0.286 nan 8.210 nan 0.000 0.437 79 Y N 4.324 124.501 120.300 -0.204 0.000 2.346 79 Y HA 0.722 5.270 4.550 -0.003 0.000 0.332 79 Y C -1.604 174.011 175.900 -0.475 0.000 0.985 79 Y CA -1.082 56.829 58.100 -0.315 0.000 1.112 79 Y CB 1.858 40.088 38.460 -0.383 0.000 1.170 79 Y HN 0.467 nan 8.280 nan 0.000 0.447 80 V N 6.711 126.134 119.914 -0.819 0.000 2.328 80 V HA 0.446 4.564 4.120 -0.003 0.000 0.278 80 V C -0.659 174.874 176.094 -0.935 0.000 1.021 80 V CA -0.263 61.526 62.300 -0.852 0.000 0.838 80 V CB 0.907 32.104 31.823 -1.043 0.000 0.999 80 V HN 0.778 nan 8.190 nan 0.000 0.447 81 D N 2.559 122.474 120.400 -0.809 0.000 2.596 81 D HA 0.662 5.300 4.640 -0.003 0.000 0.262 81 D C 0.221 176.409 176.300 -0.188 0.000 1.210 81 D CA 0.060 53.719 54.000 -0.568 0.000 0.873 81 D CB 2.564 42.907 40.800 -0.763 0.000 1.408 81 D HN 0.573 nan 8.370 nan 0.000 0.441 82 G N -0.691 108.043 108.800 -0.111 0.000 2.531 82 G HA2 0.748 4.706 3.960 -0.003 0.000 0.281 82 G HA3 0.748 4.706 3.960 -0.003 0.000 0.281 82 G C -1.009 173.858 174.900 -0.054 0.000 1.382 82 G CA 0.077 45.142 45.100 -0.058 0.000 1.045 82 G HN 0.619 nan 8.290 nan 0.000 0.533 83 A N -1.775 120.969 122.820 -0.127 0.000 2.609 83 A HA 0.616 4.934 4.320 -0.003 0.000 0.291 83 A C -0.084 177.327 177.584 -0.289 0.000 1.096 83 A CA -0.374 51.530 52.037 -0.222 0.000 0.684 83 A CB 1.168 20.022 19.000 -0.244 0.000 1.282 83 A HN 0.381 nan 8.150 nan 0.000 0.412 84 D N 0.212 120.346 120.400 -0.444 0.000 2.277 84 D HA 0.144 4.782 4.640 -0.003 0.000 0.209 84 D C -0.043 175.914 176.300 -0.572 0.000 0.970 84 D CA 1.240 54.787 54.000 -0.756 0.000 0.874 84 D CB 0.567 40.462 40.800 -1.508 0.000 0.982 84 D HN 0.637 nan 8.370 nan 0.000 0.504 85 E N -0.178 119.795 120.200 -0.379 0.000 2.352 85 E HA 0.519 4.867 4.350 -0.003 0.000 0.280 85 E C -1.185 175.305 176.600 -0.182 0.000 0.930 85 E CA -0.497 55.775 56.400 -0.213 0.000 0.765 85 E CB 3.144 32.763 29.700 -0.137 0.000 1.219 85 E HN -0.090 nan 8.360 nan 0.000 0.434 86 I N 2.661 123.149 120.570 -0.136 0.000 2.619 86 I HA 0.336 4.504 4.170 -0.003 0.000 0.292 86 I C -1.318 174.744 176.117 -0.091 0.000 1.100 86 I CA -0.641 60.580 61.300 -0.132 0.000 1.043 86 I CB 1.463 39.373 38.000 -0.151 0.000 1.239 86 I HN 0.584 nan 8.210 nan 0.000 0.420 87 N N 5.874 124.524 118.700 -0.084 0.000 2.530 87 N HA 0.436 5.174 4.740 -0.003 0.000 0.283 87 N C 0.563 176.037 175.510 -0.060 0.000 1.238 87 N CA -0.085 52.929 53.050 -0.061 0.000 0.971 87 N CB 1.214 39.671 38.487 -0.051 0.000 1.195 87 N HN 0.602 nan 8.380 nan 0.000 0.583 88 A N -0.700 122.093 122.820 -0.045 0.000 2.019 88 A HA -0.162 4.156 4.320 -0.003 0.000 0.219 88 A C 1.372 178.929 177.584 -0.045 0.000 1.164 88 A CA 1.867 53.880 52.037 -0.040 0.000 0.644 88 A CB -0.887 18.095 19.000 -0.030 0.000 0.805 88 A HN 0.825 nan 8.150 nan 0.000 0.449 89 D N -1.792 118.578 120.400 -0.051 0.000 2.340 89 D HA 0.090 4.728 4.640 -0.003 0.000 0.220 89 D C 0.735 176.993 176.300 -0.071 0.000 1.039 89 D CA 0.030 53.997 54.000 -0.054 0.000 0.866 89 D CB -0.177 40.592 40.800 -0.052 0.000 0.913 89 D HN 0.342 nan 8.370 nan 0.000 0.523 90 R N -0.579 119.870 120.500 -0.086 0.000 3.908 90 R HA -0.145 4.192 4.340 -0.003 0.000 0.381 90 R C -0.725 175.487 176.300 -0.146 0.000 1.135 90 R CA 0.590 56.617 56.100 -0.121 0.000 0.990 90 R CB -1.969 28.262 30.300 -0.114 0.000 1.557 90 R HN 0.363 nan 8.270 nan 0.000 0.535 91 E N 0.690 120.823 120.200 -0.112 0.000 2.331 91 E HA 0.355 4.703 4.350 -0.003 0.000 0.272 91 E C 0.113 176.644 176.600 -0.114 0.000 1.036 91 E CA 0.225 56.566 56.400 -0.098 0.000 0.864 91 E CB 0.846 30.502 29.700 -0.073 0.000 1.035 91 E HN 0.090 nan 8.360 nan 0.000 0.408 92 M N 2.403 121.938 119.600 -0.108 0.000 2.530 92 M HA 0.438 4.916 4.480 -0.003 0.000 0.307 92 M C -0.652 175.588 176.300 -0.100 0.000 1.161 92 M CA -0.700 54.498 55.300 -0.171 0.000 0.903 92 M CB 1.935 34.332 32.600 -0.338 0.000 1.711 92 M HN 0.320 nan 8.290 nan 0.000 0.451 93 I N 2.395 122.881 120.570 -0.139 0.000 2.331 93 I HA 0.380 4.548 4.170 -0.003 0.000 0.292 93 I C -0.328 175.639 176.117 -0.251 0.000 0.998 93 I CA -0.257 60.979 61.300 -0.107 0.000 1.267 93 I CB 0.912 38.879 38.000 -0.055 0.000 1.386 93 I HN 0.616 nan 8.210 nan 0.000 0.476 94 K N 3.092 123.370 120.400 -0.203 0.000 2.509 94 K HA 0.637 4.955 4.320 -0.003 0.000 0.266 94 K C 0.227 176.822 176.600 -0.010 0.000 0.987 94 K CA -0.568 55.555 56.287 -0.273 0.000 0.868 94 K CB 2.115 34.192 32.500 -0.705 0.000 1.421 94 K HN 0.739 nan 8.250 nan 0.000 0.444 95 G N -0.080 108.732 108.800 0.019 0.000 2.159 95 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.227 95 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.227 95 G C 0.750 175.732 174.900 0.137 0.000 0.986 95 G CA 0.267 45.434 45.100 0.111 0.000 0.651 95 G HN 0.790 nan 8.290 nan 0.000 0.523 96 G N 0.155 109.063 108.800 0.180 0.000 2.422 96 G HA2 0.345 4.303 3.960 -0.003 0.000 0.218 96 G HA3 0.345 4.303 3.960 -0.003 0.000 0.218 96 G C 1.294 176.324 174.900 0.216 0.000 1.140 96 G CA 1.474 46.772 45.100 0.330 0.000 0.775 96 G HN 1.591 nan 8.290 nan 0.000 0.545 97 G N -1.166 107.727 108.800 0.154 0.000 3.979 97 G HA2 0.662 4.620 3.960 -0.003 0.000 0.287 97 G HA3 0.662 4.620 3.960 -0.003 0.000 0.287 97 G C -0.059 174.888 174.900 0.078 0.000 1.011 97 G CA 0.994 46.162 45.100 0.113 0.000 0.818 97 G HN 0.746 nan 8.290 nan 0.000 0.470 98 A N -0.484 122.383 122.820 0.078 0.000 2.594 98 A HA 0.829 5.147 4.320 -0.003 0.000 0.307 98 A C -0.648 176.987 177.584 0.086 0.000 1.203 98 A CA -0.041 52.039 52.037 0.072 0.000 0.644 98 A CB 0.043 19.079 19.000 0.060 0.000 1.349 98 A HN 1.222 nan 8.150 nan 0.000 0.510 99 A N 0.597 123.470 122.820 0.088 0.000 2.666 99 A HA 0.455 4.773 4.320 -0.003 0.000 0.301 99 A C 1.041 178.697 177.584 0.120 0.000 1.470 99 A CA -0.029 52.063 52.037 0.091 0.000 1.159 99 A CB -0.880 18.165 19.000 0.076 0.000 1.116 99 A HN 1.254 nan 8.150 nan 0.000 0.548 100 L N 2.749 124.049 121.223 0.128 0.000 1.990 100 L HA -0.191 4.147 4.340 -0.003 0.000 0.213 100 L C 2.749 179.719 176.870 0.166 0.000 1.072 100 L CA 2.718 57.664 54.840 0.176 0.000 0.755 100 L CB -0.375 41.774 42.059 0.150 0.000 0.889 100 L HN 0.827 nan 8.230 nan 0.000 0.432 101 T N -2.049 112.563 114.554 0.097 0.000 2.904 101 T HA -0.187 4.161 4.350 -0.003 0.000 0.267 101 T C 1.904 176.624 174.700 0.033 0.000 1.059 101 T CA 1.040 63.170 62.100 0.049 0.000 1.137 101 T CB -0.155 68.727 68.868 0.023 0.000 0.879 101 T HN 0.387 nan 8.240 nan 0.000 0.467 102 R N 0.705 121.235 120.500 0.050 0.000 2.092 102 R HA 0.046 4.384 4.340 -0.003 0.000 0.231 102 R C 2.730 179.046 176.300 0.026 0.000 1.119 102 R CA 1.739 57.858 56.100 0.031 0.000 0.970 102 R CB -0.181 30.148 30.300 0.048 0.000 0.864 102 R HN 0.594 nan 8.270 nan 0.000 0.440 103 E N 0.604 120.875 120.200 0.117 0.000 2.077 103 E HA -0.216 4.132 4.350 -0.003 0.000 0.193 103 E C 1.872 178.558 176.600 0.143 0.000 0.989 103 E CA 1.124 57.642 56.400 0.195 0.000 0.800 103 E CB -0.001 29.934 29.700 0.392 0.000 0.746 103 E HN 0.192 nan 8.360 nan 0.000 0.452 104 K N 0.576 121.046 120.400 0.116 0.000 2.148 104 K HA -0.092 4.226 4.320 -0.003 0.000 0.204 104 K C 1.980 178.449 176.600 -0.218 0.000 1.050 104 K CA 0.768 56.903 56.287 -0.254 0.000 0.942 104 K CB 0.080 32.286 32.500 -0.490 0.000 0.724 104 K HN 0.069 nan 8.250 nan 0.000 0.446 105 I N 0.025 120.508 120.570 -0.145 0.000 2.277 105 I HA -0.219 3.949 4.170 -0.003 0.000 0.243 105 I C 1.995 178.001 176.117 -0.185 0.000 1.094 105 I CA 0.634 61.852 61.300 -0.138 0.000 1.393 105 I CB -0.006 37.943 38.000 -0.085 0.000 1.078 105 I HN -0.077 nan 8.210 nan 0.000 0.417 106 V N 1.101 120.856 119.914 -0.267 0.000 2.427 106 V HA -0.255 3.863 4.120 -0.003 0.000 0.248 106 V C 2.692 178.447 176.094 -0.565 0.000 1.051 106 V CA 1.876 63.940 62.300 -0.393 0.000 1.048 106 V CB -1.041 30.517 31.823 -0.440 0.000 0.666 106 V HN 0.480 nan 8.190 nan 0.000 0.456 107 A N -0.028 122.372 122.820 -0.700 0.000 2.019 107 A HA -0.054 4.264 4.320 -0.003 0.000 0.219 107 A C 2.370 179.900 177.584 -0.089 0.000 1.164 107 A CA 1.894 53.728 52.037 -0.339 0.000 0.644 107 A CB -0.551 18.537 19.000 0.146 0.000 0.805 107 A HN 0.561 nan 8.150 nan 0.000 0.449 108 A N -0.303 122.437 122.820 -0.133 0.000 1.929 108 A HA 0.070 4.388 4.320 -0.003 0.000 0.216 108 A C 2.025 179.571 177.584 -0.064 0.000 1.176 108 A CA 1.268 53.255 52.037 -0.084 0.000 0.628 108 A CB -0.431 18.504 19.000 -0.109 0.000 0.816 108 A HN 0.469 nan 8.150 nan 0.000 0.444 109 I N -0.007 120.511 120.570 -0.087 0.000 2.617 109 I HA -0.041 4.127 4.170 -0.003 0.000 0.256 109 I C 1.504 177.595 176.117 -0.044 0.000 1.167 109 I CA 0.270 61.532 61.300 -0.063 0.000 1.469 109 I CB -0.200 37.758 38.000 -0.070 0.000 1.098 109 I HN 0.279 nan 8.210 nan 0.000 0.436 110 A N 1.156 123.948 122.820 -0.048 0.000 2.450 110 A HA 0.008 4.326 4.320 -0.003 0.000 0.255 110 A C 0.830 178.431 177.584 0.028 0.000 1.096 110 A CA -0.236 51.799 52.037 -0.002 0.000 0.778 110 A CB 0.146 19.159 19.000 0.023 0.000 1.031 110 A HN 0.176 nan 8.150 nan 0.000 0.494 111 D N 0.930 121.346 120.400 0.027 0.000 2.092 111 D HA -0.048 4.590 4.640 -0.003 0.000 0.193 111 D C 0.151 176.483 176.300 0.054 0.000 0.994 111 D CA 1.616 55.636 54.000 0.033 0.000 0.828 111 D CB 0.107 40.923 40.800 0.026 0.000 0.963 111 D HN 0.414 nan 8.370 nan 0.000 0.450 112 K N -0.501 119.933 120.400 0.058 0.000 2.397 112 K HA 0.299 4.617 4.320 -0.003 0.000 0.253 112 K C -1.147 175.515 176.600 0.103 0.000 0.932 112 K CA -0.685 55.642 56.287 0.065 0.000 0.795 112 K CB 1.588 34.098 32.500 0.017 0.000 1.159 112 K HN -0.184 nan 8.250 nan 0.000 0.424 113 F N 4.991 124.936 119.950 -0.009 0.000 2.391 113 F HA 0.458 4.983 4.527 -0.004 0.000 0.359 113 F C -0.547 175.182 175.800 -0.120 0.000 1.122 113 F CA -1.434 56.575 58.000 0.015 0.000 1.120 113 F CB 0.517 39.571 39.000 0.090 0.000 1.142 113 F HN 0.322 nan 8.300 nan 0.000 0.483 114 I N 7.057 127.679 120.570 0.086 0.000 2.307 114 I HA 0.122 4.290 4.170 -0.003 0.000 0.287 114 I C 0.027 176.169 176.117 0.041 0.000 1.054 114 I CA -0.413 60.834 61.300 -0.087 0.000 1.218 114 I CB 0.334 38.112 38.000 -0.370 0.000 1.398 114 I HN 0.525 nan 8.210 nan 0.000 0.475 115 C N 7.703 127.086 119.300 0.139 0.000 2.435 115 C HA 0.610 5.068 4.460 -0.003 0.000 0.375 115 C C 0.134 175.115 174.990 -0.014 0.000 1.281 115 C CA -0.277 58.820 59.018 0.132 0.000 1.963 115 C CB 0.085 27.818 27.740 -0.011 0.000 2.490 115 C HN 0.706 nan 8.230 nan 0.000 0.557 116 I N 6.888 127.440 120.570 -0.029 0.000 2.476 116 I HA 0.531 4.699 4.170 -0.003 0.000 0.281 116 I C -0.395 175.707 176.117 -0.025 0.000 1.040 116 I CA 0.088 61.364 61.300 -0.041 0.000 1.094 116 I CB 1.298 39.248 38.000 -0.084 0.000 1.219 116 I HN 0.682 nan 8.210 nan 0.000 0.450 117 V N 2.611 122.515 119.914 -0.017 0.000 3.078 117 V HA 0.761 4.879 4.120 -0.003 0.000 0.311 117 V C -0.720 175.374 176.094 -0.002 0.000 1.138 117 V CA -0.818 61.469 62.300 -0.021 0.000 1.007 117 V CB 1.754 33.550 31.823 -0.045 0.000 1.045 117 V HN 0.647 nan 8.190 nan 0.000 0.432 118 D N 1.411 121.811 120.400 0.000 0.000 2.506 118 D HA 0.437 5.075 4.640 -0.003 0.000 0.272 118 D C 1.402 177.701 176.300 -0.002 0.000 1.214 118 D CA 0.189 54.194 54.000 0.008 0.000 1.067 118 D CB 0.723 41.535 40.800 0.018 0.000 1.117 118 D HN 0.782 nan 8.370 nan 0.000 0.578 119 G N -1.776 107.026 108.800 0.003 0.000 2.527 119 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.219 119 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.219 119 G C 1.045 175.944 174.900 -0.001 0.000 1.117 119 G CA 1.058 46.159 45.100 0.001 0.000 0.759 119 G HN 0.561 nan 8.290 nan 0.000 0.556 120 T N 0.270 114.825 114.554 0.001 0.000 3.065 120 T HA 0.093 4.441 4.350 -0.003 0.000 0.252 120 T C 2.149 176.843 174.700 -0.010 0.000 1.099 120 T CA 0.386 62.489 62.100 0.006 0.000 1.063 120 T CB 0.185 69.065 68.868 0.021 0.000 0.948 120 T HN 0.111 nan 8.240 nan 0.000 0.506 121 K N 2.182 122.562 120.400 -0.033 0.000 2.186 121 K HA 0.313 4.631 4.320 -0.003 0.000 0.202 121 K C 1.187 177.749 176.600 -0.063 0.000 1.052 121 K CA 0.136 56.383 56.287 -0.068 0.000 0.965 121 K CB -0.579 31.863 32.500 -0.097 0.000 0.746 121 K HN 0.364 nan 8.250 nan 0.000 0.457 122 A N 2.505 125.298 122.820 -0.046 0.000 2.524 122 A HA 0.323 4.641 4.320 -0.003 0.000 0.250 122 A C 0.452 178.019 177.584 -0.029 0.000 1.078 122 A CA -0.253 51.758 52.037 -0.042 0.000 0.761 122 A CB -0.183 18.797 19.000 -0.033 0.000 1.012 122 A HN 0.087 nan 8.150 nan 0.000 0.500 123 V N 0.355 120.251 119.914 -0.031 0.000 3.141 123 V HA 0.609 4.727 4.120 -0.003 0.000 0.312 123 V C 0.572 176.657 176.094 -0.016 0.000 1.157 123 V CA -0.154 62.137 62.300 -0.016 0.000 1.041 123 V CB 1.905 33.723 31.823 -0.008 0.000 1.071 123 V HN 0.827 nan 8.190 nan 0.000 0.441 124 D N 1.449 121.845 120.400 -0.007 0.000 2.106 124 D HA -0.019 4.619 4.640 -0.003 0.000 0.203 124 D C 0.642 176.936 176.300 -0.011 0.000 0.977 124 D CA 1.172 55.167 54.000 -0.008 0.000 0.844 124 D CB -0.175 40.624 40.800 -0.002 0.000 1.002 124 D HN 0.460 nan 8.370 nan 0.000 0.461 125 V N 1.478 121.389 119.914 -0.004 0.000 2.443 125 V HA 0.186 4.304 4.120 -0.003 0.000 0.293 125 V C -0.309 175.787 176.094 0.002 0.000 1.021 125 V CA -1.098 61.200 62.300 -0.003 0.000 0.848 125 V CB 1.692 33.516 31.823 0.002 0.000 0.998 125 V HN 0.062 nan 8.190 nan 0.000 0.424 126 L N 4.204 125.424 121.223 -0.005 0.000 2.653 126 L HA 0.327 4.665 4.340 -0.003 0.000 0.288 126 L C 1.314 178.196 176.870 0.021 0.000 1.243 126 L CA 2.186 57.027 54.840 0.002 0.000 0.906 126 L CB 0.003 42.057 42.059 -0.008 0.000 1.154 126 L HN 1.030 nan 8.230 nan 0.000 0.498 127 G N 1.191 110.017 108.800 0.043 0.000 2.672 127 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.197 127 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.197 127 G C 0.903 175.836 174.900 0.055 0.000 0.995 127 G CA 0.184 45.311 45.100 0.045 0.000 0.754 127 G HN 0.554 nan 8.290 nan 0.000 0.505 128 T N 0.892 115.492 114.554 0.076 0.000 2.643 128 T HA 0.044 4.392 4.350 -0.003 0.000 0.264 128 T C 1.045 175.798 174.700 0.087 0.000 1.045 128 T CA 1.010 63.162 62.100 0.087 0.000 1.155 128 T CB -0.177 68.745 68.868 0.090 0.000 0.863 128 T HN 0.306 nan 8.240 nan 0.000 0.420 129 F N 5.145 125.080 119.950 -0.026 0.000 2.590 129 F HA 0.137 4.662 4.527 -0.004 0.000 0.389 129 F C -1.829 173.874 175.800 -0.162 0.000 1.049 129 F CA -2.670 55.290 58.000 -0.066 0.000 1.199 129 F CB 0.265 39.233 39.000 -0.053 0.000 1.058 129 F HN 0.035 nan 8.300 nan 0.000 0.556 130 P HA -0.042 nan 4.420 nan 0.000 0.268 130 P C -0.744 176.452 177.300 -0.172 0.000 1.204 130 P CA -0.263 62.448 63.100 -0.647 0.000 0.768 130 P CB 1.047 31.908 31.700 -1.399 0.000 0.842 131 L N 6.559 127.719 121.223 -0.105 0.000 2.315 131 L HA 0.361 4.699 4.340 -0.003 0.000 0.283 131 L C -2.417 174.457 176.870 0.007 0.000 1.089 131 L CA -2.145 52.705 54.840 0.017 0.000 0.833 131 L CB 0.051 42.119 42.059 0.015 0.000 1.170 131 L HN 0.206 nan 8.230 nan 0.000 0.442 132 P HA 0.229 nan 4.420 nan 0.000 0.276 132 P C -1.330 176.011 177.300 0.069 0.000 1.230 132 P CA -0.165 62.977 63.100 0.069 0.000 0.776 132 P CB 1.208 32.977 31.700 0.114 0.000 0.888 133 V N 2.894 122.841 119.914 0.054 0.000 2.482 133 V HA 0.256 4.374 4.120 -0.003 0.000 0.295 133 V C 0.111 176.232 176.094 0.045 0.000 1.026 133 V CA -0.692 61.635 62.300 0.046 0.000 0.856 133 V CB 1.527 33.365 31.823 0.025 0.000 1.001 133 V HN 0.517 nan 8.190 nan 0.000 0.424 134 E N 3.889 124.117 120.200 0.047 0.000 2.283 134 E HA 0.616 4.964 4.350 -0.003 0.000 0.278 134 E C -1.440 175.175 176.600 0.025 0.000 1.027 134 E CA -0.281 56.144 56.400 0.042 0.000 0.843 134 E CB 1.638 31.366 29.700 0.046 0.000 1.062 134 E HN 0.473 nan 8.360 nan 0.000 0.401 135 V N 5.500 125.423 119.914 0.016 0.000 2.760 135 V HA 0.237 4.355 4.120 -0.003 0.000 0.309 135 V C -0.186 175.907 176.094 -0.001 0.000 1.077 135 V CA -1.019 61.283 62.300 0.003 0.000 0.910 135 V CB 1.807 33.620 31.823 -0.018 0.000 1.008 135 V HN 0.710 nan 8.190 nan 0.000 0.424 136 I N 5.464 126.037 120.570 0.006 0.000 2.683 136 I HA 0.089 4.257 4.170 -0.003 0.000 0.286 136 I C -1.210 174.899 176.117 -0.013 0.000 1.175 136 I CA -1.415 59.886 61.300 0.003 0.000 1.429 136 I CB 0.799 38.805 38.000 0.010 0.000 1.371 136 I HN 0.463 nan 8.210 nan 0.000 0.569 137 P HA -0.173 nan 4.420 nan 0.000 0.215 137 P C 1.890 179.165 177.300 -0.042 0.000 1.153 137 P CA 1.480 64.552 63.100 -0.047 0.000 0.853 137 P CB 0.053 31.739 31.700 -0.022 0.000 0.788 138 M N -2.359 117.230 119.600 -0.018 0.000 2.358 138 M HA 0.009 4.487 4.480 -0.003 0.000 0.264 138 M C 1.644 177.947 176.300 0.005 0.000 1.064 138 M CA 2.169 57.463 55.300 -0.010 0.000 1.093 138 M CB -0.743 31.852 32.600 -0.008 0.000 1.401 138 M HN -0.207 nan 8.290 nan 0.000 0.440 139 A N 0.469 123.301 122.820 0.019 0.000 2.275 139 A HA 0.153 4.471 4.320 -0.003 0.000 0.212 139 A C 2.190 179.815 177.584 0.067 0.000 1.201 139 A CA 0.024 52.110 52.037 0.082 0.000 0.843 139 A CB -0.620 18.450 19.000 0.118 0.000 0.873 139 A HN 0.608 nan 8.150 nan 0.000 0.492 140 R N 0.838 121.325 120.500 -0.023 0.000 2.073 140 R HA -0.154 4.184 4.340 -0.003 0.000 0.234 140 R C 2.412 178.676 176.300 -0.061 0.000 1.134 140 R CA 2.132 58.177 56.100 -0.092 0.000 0.952 140 R CB -0.220 29.936 30.300 -0.240 0.000 0.850 140 R HN 0.615 nan 8.270 nan 0.000 0.433 141 S N -0.537 115.148 115.700 -0.026 0.000 2.382 141 S HA -0.226 4.242 4.470 -0.003 0.000 0.228 141 S C 1.976 176.593 174.600 0.029 0.000 1.027 141 S CA 1.124 59.325 58.200 0.002 0.000 0.991 141 S CB -0.797 62.414 63.200 0.019 0.000 0.823 141 S HN 0.587 nan 8.310 nan 0.000 0.469 142 Y N 2.362 122.646 120.300 -0.027 0.000 2.097 142 Y HA -0.135 4.413 4.550 -0.004 0.000 0.282 142 Y C 2.334 178.225 175.900 -0.015 0.000 1.152 142 Y CA 1.914 60.003 58.100 -0.018 0.000 1.136 142 Y CB -0.549 37.901 38.460 -0.017 0.000 0.975 142 Y HN 0.146 nan 8.280 nan 0.000 0.498 143 V N 0.678 120.434 119.914 -0.263 0.000 2.407 143 V HA -0.320 3.798 4.120 -0.003 0.000 0.248 143 V C 2.663 178.614 176.094 -0.238 0.000 1.055 143 V CA 1.680 63.793 62.300 -0.311 0.000 1.049 143 V CB -1.502 30.261 31.823 -0.100 0.000 0.662 143 V HN 0.616 nan 8.190 nan 0.000 0.455 144 A N 0.055 122.788 122.820 -0.145 0.000 1.877 144 A HA -0.220 4.098 4.320 -0.003 0.000 0.216 144 A C 2.377 179.898 177.584 -0.105 0.000 1.186 144 A CA 1.755 53.739 52.037 -0.087 0.000 0.620 144 A CB -0.500 18.474 19.000 -0.043 0.000 0.822 144 A HN 0.493 nan 8.150 nan 0.000 0.443 145 R N -0.717 119.703 120.500 -0.132 0.000 2.091 145 R HA -0.162 4.176 4.340 -0.003 0.000 0.238 145 R C 2.355 178.564 176.300 -0.151 0.000 1.136 145 R CA 1.539 57.570 56.100 -0.114 0.000 0.959 145 R CB -0.325 29.927 30.300 -0.080 0.000 0.856 145 R HN 0.546 nan 8.270 nan 0.000 0.437 146 Q N 0.639 120.272 119.800 -0.278 0.000 2.124 146 Q HA -0.102 4.236 4.340 -0.003 0.000 0.202 146 Q C 2.288 178.208 176.000 -0.133 0.000 0.977 146 Q CA 1.258 56.918 55.803 -0.239 0.000 0.850 146 Q CB -0.262 28.248 28.738 -0.380 0.000 0.901 146 Q HN 0.398 nan 8.270 nan 0.000 0.429 147 L N -0.211 120.943 121.223 -0.115 0.000 2.141 147 L HA -0.133 4.205 4.340 -0.003 0.000 0.209 147 L C 2.389 179.239 176.870 -0.035 0.000 1.094 147 L CA 0.514 55.319 54.840 -0.059 0.000 0.763 147 L CB -0.455 41.579 42.059 -0.041 0.000 0.908 147 L HN 0.002 nan 8.230 nan 0.000 0.437 148 V N -0.108 119.783 119.914 -0.038 0.000 2.358 148 V HA -0.277 3.841 4.120 -0.003 0.000 0.246 148 V C 2.457 178.541 176.094 -0.018 0.000 1.047 148 V CA 1.686 63.975 62.300 -0.019 0.000 1.035 148 V CB -0.476 31.337 31.823 -0.017 0.000 0.658 148 V HN 0.419 nan 8.190 nan 0.000 0.452 149 K N -0.183 120.200 120.400 -0.030 0.000 2.152 149 K HA -0.102 4.216 4.320 -0.003 0.000 0.206 149 K C 1.856 178.448 176.600 -0.014 0.000 1.048 149 K CA 1.206 57.480 56.287 -0.021 0.000 0.933 149 K CB -0.250 32.234 32.500 -0.027 0.000 0.721 149 K HN 0.384 nan 8.250 nan 0.000 0.447 150 L N -0.098 121.114 121.223 -0.018 0.000 2.610 150 L HA 0.031 4.369 4.340 -0.003 0.000 0.232 150 L C 0.966 177.835 176.870 -0.002 0.000 1.149 150 L CA 0.373 55.207 54.840 -0.010 0.000 0.872 150 L CB -0.103 41.947 42.059 -0.014 0.000 0.992 150 L HN 0.447 nan 8.230 nan 0.000 0.447 151 G N -0.120 108.680 108.800 -0.000 0.000 2.132 151 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.228 151 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.228 151 G C 0.395 175.304 174.900 0.015 0.000 1.000 151 G CA -0.130 44.975 45.100 0.007 0.000 0.693 151 G HN 0.509 nan 8.290 nan 0.000 0.515 152 G N -0.934 107.875 108.800 0.014 0.000 2.488 152 G HA2 0.547 4.505 3.960 -0.003 0.000 0.318 152 G HA3 0.547 4.505 3.960 -0.003 0.000 0.318 152 G C -0.891 174.034 174.900 0.042 0.000 1.188 152 G CA 0.190 45.308 45.100 0.029 0.000 0.944 152 G HN 0.321 nan 8.290 nan 0.000 0.495 153 D N 0.409 120.856 120.400 0.077 0.000 2.404 153 D HA 0.345 4.983 4.640 -0.003 0.000 0.267 153 D C -2.324 174.062 176.300 0.143 0.000 1.194 153 D CA -1.855 52.202 54.000 0.095 0.000 0.910 153 D CB 1.505 42.367 40.800 0.104 0.000 1.090 153 D HN 0.068 nan 8.370 nan 0.000 0.511 154 P HA 0.180 nan 4.420 nan 0.000 0.276 154 P C -0.497 176.885 177.300 0.137 0.000 1.235 154 P CA -0.373 62.785 63.100 0.097 0.000 0.772 154 P CB 0.875 32.602 31.700 0.045 0.000 0.871 155 C N 4.764 124.177 119.300 0.188 0.000 2.340 155 C HA 0.275 4.733 4.460 -0.003 0.000 0.323 155 C C -0.002 175.117 174.990 0.216 0.000 1.260 155 C CA -0.625 58.508 59.018 0.191 0.000 1.464 155 C CB -0.261 27.612 27.740 0.222 0.000 2.156 155 C HN 0.559 nan 8.230 nan 0.000 0.476 156 Y N 3.595 123.926 120.300 0.052 0.000 2.632 156 Y HA 0.152 4.700 4.550 -0.003 0.000 0.329 156 Y C 0.896 176.822 175.900 0.042 0.000 1.174 156 Y CA 0.088 58.212 58.100 0.041 0.000 1.469 156 Y CB 0.251 38.729 38.460 0.030 0.000 1.242 156 Y HN 0.659 nan 8.280 nan 0.000 0.540 157 R N 6.347 126.970 120.500 0.206 0.000 2.441 157 R HA 0.085 4.423 4.340 -0.003 0.000 0.300 157 R C -0.231 175.910 176.300 -0.266 0.000 1.284 157 R CA -0.089 56.011 56.100 -0.001 0.000 1.069 157 R CB -0.128 30.225 30.300 0.088 0.000 1.087 157 R HN 0.765 nan 8.270 nan 0.000 0.519 158 E N 0.675 120.568 120.200 -0.513 0.000 2.373 158 E HA 0.109 4.457 4.350 -0.003 0.000 0.263 158 E C 0.819 177.265 176.600 -0.256 0.000 1.073 158 E CA 0.560 56.562 56.400 -0.663 0.000 0.894 158 E CB 1.014 30.385 29.700 -0.548 0.000 1.008 158 E HN 0.824 nan 8.360 nan 0.000 0.420 159 G N 0.374 109.075 108.800 -0.166 0.000 2.179 159 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.260 159 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.260 159 G C 0.118 175.009 174.900 -0.014 0.000 0.977 159 G CA 0.395 45.457 45.100 -0.063 0.000 0.641 159 G HN 0.627 nan 8.290 nan 0.000 0.533 160 V N -1.718 118.200 119.914 0.007 0.000 3.114 160 V HA 0.926 5.044 4.120 -0.003 0.000 0.308 160 V C -0.051 176.094 176.094 0.085 0.000 1.168 160 V CA -0.877 61.447 62.300 0.040 0.000 1.015 160 V CB 2.166 34.009 31.823 0.033 0.000 1.050 160 V HN 1.226 nan 8.190 nan 0.000 0.433 161 I N -0.668 119.947 120.570 0.076 0.000 3.174 161 I HA 0.885 5.053 4.170 -0.003 0.000 0.313 161 I C 0.327 176.483 176.117 0.065 0.000 1.155 161 I CA -0.531 60.819 61.300 0.083 0.000 0.977 161 I CB 2.202 40.245 38.000 0.072 0.000 1.248 161 I HN 0.915 nan 8.210 nan 0.000 0.453 162 T N -1.452 113.139 114.554 0.062 0.000 2.754 162 T HA 0.173 4.521 4.350 -0.003 0.000 0.286 162 T C 0.673 175.398 174.700 0.043 0.000 0.997 162 T CA 0.359 62.490 62.100 0.053 0.000 0.982 162 T CB 0.696 69.595 68.868 0.051 0.000 1.027 162 T HN 0.792 nan 8.240 nan 0.000 0.529 163 D N 0.797 121.220 120.400 0.038 0.000 2.133 163 D HA -0.215 4.423 4.640 -0.003 0.000 0.195 163 D C 1.559 177.875 176.300 0.027 0.000 0.997 163 D CA 1.272 55.290 54.000 0.031 0.000 0.840 163 D CB -0.657 40.160 40.800 0.028 0.000 0.947 163 D HN 0.571 nan 8.370 nan 0.000 0.452 164 N N 0.452 119.168 118.700 0.027 0.000 2.364 164 N HA -0.061 4.677 4.740 -0.003 0.000 0.183 164 N C 1.722 177.247 175.510 0.024 0.000 1.022 164 N CA 1.523 54.587 53.050 0.023 0.000 0.883 164 N CB -0.153 38.347 38.487 0.022 0.000 0.965 164 N HN 0.555 nan 8.380 nan 0.000 0.438 165 G N 0.198 109.016 108.800 0.030 0.000 2.157 165 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.239 165 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.239 165 G C -0.088 174.833 174.900 0.035 0.000 0.982 165 G CA -0.305 44.814 45.100 0.033 0.000 0.650 165 G HN 0.283 nan 8.290 nan 0.000 0.527 166 N N -0.002 118.719 118.700 0.035 0.000 2.445 166 N HA 0.561 5.299 4.740 -0.003 0.000 0.264 166 N C 0.815 176.356 175.510 0.051 0.000 1.227 166 N CA 0.424 53.493 53.050 0.032 0.000 0.963 166 N CB 1.756 40.259 38.487 0.027 0.000 1.188 166 N HN 0.808 nan 8.380 nan 0.000 0.491 167 V N -1.589 118.347 119.914 0.035 0.000 3.096 167 V HA 0.602 4.720 4.120 -0.003 0.000 0.319 167 V C 0.038 176.181 176.094 0.082 0.000 1.082 167 V CA -0.771 61.576 62.300 0.079 0.000 1.022 167 V CB 1.357 33.175 31.823 -0.008 0.000 1.103 167 V HN 0.345 nan 8.190 nan 0.000 0.455 168 I N 2.155 122.820 120.570 0.158 0.000 2.474 168 I HA 0.512 4.680 4.170 -0.003 0.000 0.294 168 I C -0.519 175.696 176.117 0.164 0.000 1.005 168 I CA -0.476 60.902 61.300 0.129 0.000 1.113 168 I CB 1.706 39.776 38.000 0.118 0.000 1.289 168 I HN 0.557 nan 8.210 nan 0.000 0.436 169 L N 4.843 126.127 121.223 0.101 0.000 2.341 169 L HA 0.447 4.785 4.340 -0.003 0.000 0.278 169 L C -0.650 176.259 176.870 0.065 0.000 1.005 169 L CA -0.669 54.231 54.840 0.100 0.000 0.818 169 L CB 1.945 44.033 42.059 0.049 0.000 1.259 169 L HN 0.439 nan 8.230 nan 0.000 0.418 170 D N 3.038 123.478 120.400 0.066 0.000 2.280 170 D HA 0.296 4.934 4.640 -0.003 0.000 0.236 170 D C -0.547 175.701 176.300 -0.087 0.000 1.082 170 D CA -0.192 53.779 54.000 -0.049 0.000 0.834 170 D CB 2.811 43.557 40.800 -0.090 0.000 1.100 170 D HN 0.042 nan 8.370 nan 0.000 0.486 171 V N 3.890 123.710 119.914 -0.157 0.000 2.333 171 V HA 0.206 4.324 4.120 -0.003 0.000 0.274 171 V C -0.386 175.613 176.094 -0.159 0.000 1.028 171 V CA -0.679 61.579 62.300 -0.071 0.000 0.851 171 V CB -0.212 31.597 31.823 -0.023 0.000 1.000 171 V HN 0.358 nan 8.190 nan 0.000 0.456 172 Y N 2.012 122.308 120.300 -0.007 0.000 2.335 172 Y HA 0.632 5.180 4.550 -0.003 0.000 0.323 172 Y C 1.382 177.279 175.900 -0.005 0.000 1.224 172 Y CA 0.692 58.783 58.100 -0.015 0.000 1.241 172 Y CB 1.702 40.145 38.460 -0.028 0.000 1.235 172 Y HN 0.793 nan 8.280 nan 0.000 0.492 173 G N 1.291 110.184 108.800 0.155 0.000 2.159 173 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.227 173 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.227 173 G C -0.246 174.688 174.900 0.056 0.000 0.986 173 G CA -0.444 44.714 45.100 0.098 0.000 0.651 173 G HN 0.442 nan 8.290 nan 0.000 0.523 174 M N 0.498 120.124 119.600 0.043 0.000 2.264 174 M HA 0.404 4.882 4.480 -0.003 0.000 0.352 174 M C 0.113 176.428 176.300 0.025 0.000 1.173 174 M CA -0.204 55.112 55.300 0.028 0.000 1.075 174 M CB 1.429 34.040 32.600 0.019 0.000 1.621 174 M HN 0.006 nan 8.290 nan 0.000 0.457 175 K N 4.280 124.691 120.400 0.019 0.000 2.347 175 K HA 0.454 4.772 4.320 -0.003 0.000 0.262 175 K C -0.758 175.848 176.600 0.010 0.000 1.052 175 K CA -0.134 56.163 56.287 0.015 0.000 0.946 175 K CB 0.644 33.151 32.500 0.013 0.000 1.220 175 K HN 0.646 nan 8.250 nan 0.000 0.450 176 I N 3.536 124.111 120.570 0.008 0.000 2.191 176 I HA -0.023 4.145 4.170 -0.003 0.000 0.289 176 I C 0.805 176.919 176.117 -0.005 0.000 1.141 176 I CA -0.293 61.008 61.300 0.003 0.000 1.430 176 I CB -0.159 37.844 38.000 0.005 0.000 1.497 176 I HN 0.510 nan 8.210 nan 0.000 0.636 177 T N 0.638 115.189 114.554 -0.005 0.000 2.889 177 T HA 0.272 4.620 4.350 -0.003 0.000 0.291 177 T C 0.560 175.253 174.700 -0.012 0.000 0.995 177 T CA -0.364 61.730 62.100 -0.010 0.000 1.092 177 T CB 0.855 69.719 68.868 -0.007 0.000 0.954 177 T HN 0.535 nan 8.240 nan 0.000 0.506 178 N N 2.652 121.339 118.700 -0.021 0.000 2.753 178 N HA -0.090 4.648 4.740 -0.003 0.000 0.252 178 N C -2.369 173.122 175.510 -0.031 0.000 1.071 178 N CA 0.510 53.544 53.050 -0.027 0.000 0.690 178 N CB -1.132 37.345 38.487 -0.016 0.000 0.906 178 N HN 0.521 nan 8.380 nan 0.000 0.552 179 P HA -0.170 nan 4.420 nan 0.000 0.216 179 P C 1.185 178.443 177.300 -0.070 0.000 1.150 179 P CA 1.169 64.243 63.100 -0.043 0.000 0.837 179 P CB 0.244 31.913 31.700 -0.052 0.000 0.786 180 K N -0.260 120.051 120.400 -0.149 0.000 2.057 180 K HA -0.184 4.134 4.320 -0.003 0.000 0.206 180 K C 2.331 178.910 176.600 -0.035 0.000 1.050 180 K CA 1.320 57.426 56.287 -0.302 0.000 0.935 180 K CB -0.342 31.862 32.500 -0.493 0.000 0.715 180 K HN 0.227 nan 8.250 nan 0.000 0.439 181 Q N 1.083 120.874 119.800 -0.014 0.000 2.079 181 Q HA -0.171 4.167 4.340 -0.003 0.000 0.200 181 Q C 2.169 178.191 176.000 0.037 0.000 0.974 181 Q CA 1.079 56.901 55.803 0.032 0.000 0.840 181 Q CB -0.060 28.685 28.738 0.013 0.000 0.898 181 Q HN 0.155 nan 8.270 nan 0.000 0.430 182 L N 1.478 122.713 121.223 0.020 0.000 2.083 182 L HA -0.158 4.180 4.340 -0.003 0.000 0.209 182 L C 2.235 179.128 176.870 0.038 0.000 1.083 182 L CA 2.225 57.078 54.840 0.022 0.000 0.752 182 L CB -0.659 41.408 42.059 0.014 0.000 0.899 182 L HN 0.400 nan 8.230 nan 0.000 0.433 183 E N -0.687 119.547 120.200 0.056 0.000 2.038 183 E HA -0.271 4.077 4.350 -0.003 0.000 0.195 183 E C 1.726 178.375 176.600 0.081 0.000 1.000 183 E CA 1.666 58.117 56.400 0.084 0.000 0.803 183 E CB -0.051 29.733 29.700 0.140 0.000 0.750 183 E HN 0.530 nan 8.360 nan 0.000 0.448 184 D N 0.460 120.930 120.400 0.118 0.000 2.127 184 D HA -0.232 4.406 4.640 -0.003 0.000 0.190 184 D C 2.103 178.423 176.300 0.034 0.000 1.000 184 D CA 1.467 55.508 54.000 0.068 0.000 0.839 184 D CB -0.537 40.316 40.800 0.088 0.000 0.955 184 D HN 0.352 nan 8.370 nan 0.000 0.446 185 Q N -0.144 119.676 119.800 0.033 0.000 2.077 185 Q HA -0.131 4.207 4.340 -0.003 0.000 0.206 185 Q C 2.532 178.539 176.000 0.012 0.000 0.989 185 Q CA 1.047 56.862 55.803 0.019 0.000 0.853 185 Q CB -0.133 28.613 28.738 0.015 0.000 0.907 185 Q HN 0.380 nan 8.270 nan 0.000 0.418 186 I N 0.365 120.943 120.570 0.013 0.000 2.406 186 I HA -0.213 3.955 4.170 -0.003 0.000 0.249 186 I C 1.613 177.736 176.117 0.009 0.000 1.122 186 I CA 0.857 62.160 61.300 0.005 0.000 1.431 186 I CB -0.273 37.732 38.000 0.008 0.000 1.087 186 I HN 0.237 nan 8.210 nan 0.000 0.424 187 N N 0.860 119.566 118.700 0.010 0.000 2.348 187 N HA -0.130 4.608 4.740 -0.003 0.000 0.185 187 N C 1.661 177.174 175.510 0.005 0.000 1.019 187 N CA 0.899 53.949 53.050 0.001 0.000 0.880 187 N CB -0.055 38.423 38.487 -0.014 0.000 0.965 187 N HN 0.320 nan 8.380 nan 0.000 0.437 188 A N 0.436 123.263 122.820 0.011 0.000 2.238 188 A HA 0.120 4.438 4.320 -0.003 0.000 0.208 188 A C 0.674 178.283 177.584 0.041 0.000 1.177 188 A CA 0.109 52.158 52.037 0.020 0.000 0.804 188 A CB -0.095 18.916 19.000 0.018 0.000 0.823 188 A HN 0.151 nan 8.150 nan 0.000 0.482 189 I N 1.429 122.026 120.570 0.045 0.000 2.352 189 I HA 0.204 4.372 4.170 -0.003 0.000 0.290 189 I C -2.455 173.742 176.117 0.132 0.000 1.036 189 I CA -2.190 59.163 61.300 0.090 0.000 1.336 189 I CB 1.283 39.292 38.000 0.014 0.000 1.407 189 I HN -0.014 nan 8.210 nan 0.000 0.497 190 P HA 0.092 nan 4.420 nan 0.000 0.264 190 P C 0.830 178.237 177.300 0.178 0.000 1.193 190 P CA 0.574 63.758 63.100 0.140 0.000 0.763 190 P CB 0.743 32.482 31.700 0.066 0.000 0.810 191 G N 1.229 110.085 108.800 0.093 0.000 2.254 191 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.225 191 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.225 191 G C 0.071 175.005 174.900 0.057 0.000 1.003 191 G CA -0.233 44.918 45.100 0.085 0.000 0.622 191 G HN 0.535 nan 8.290 nan 0.000 0.507 192 V N 1.776 121.722 119.914 0.052 0.000 2.555 192 V HA 0.378 4.496 4.120 -0.003 0.000 0.286 192 V C 1.723 177.829 176.094 0.019 0.000 1.044 192 V CA 0.374 62.690 62.300 0.027 0.000 1.026 192 V CB 1.518 33.352 31.823 0.019 0.000 0.981 192 V HN 0.199 nan 8.190 nan 0.000 0.480 193 V N 3.266 123.189 119.914 0.015 0.000 2.391 193 V HA 0.115 4.233 4.120 -0.003 0.000 0.237 193 V C 0.918 177.013 176.094 0.002 0.000 1.046 193 V CA 1.556 63.861 62.300 0.009 0.000 1.053 193 V CB 0.301 32.132 31.823 0.013 0.000 0.704 193 V HN 0.897 nan 8.190 nan 0.000 0.475 194 T N -0.905 113.656 114.554 0.011 0.000 2.900 194 T HA 0.591 4.939 4.350 -0.003 0.000 0.303 194 T C -1.725 172.991 174.700 0.028 0.000 1.142 194 T CA -0.413 61.691 62.100 0.006 0.000 1.007 194 T CB 1.931 70.793 68.868 -0.010 0.000 1.156 194 T HN 0.076 nan 8.240 nan 0.000 0.490 195 V N 3.596 123.524 119.914 0.024 0.000 2.448 195 V HA 0.746 4.864 4.120 -0.003 0.000 0.295 195 V C 1.106 177.263 176.094 0.105 0.000 1.025 195 V CA 0.026 62.358 62.300 0.054 0.000 0.859 195 V CB 1.446 33.292 31.823 0.039 0.000 0.988 195 V HN 1.177 nan 8.190 nan 0.000 0.431 196 G N 6.540 115.435 108.800 0.158 0.000 3.262 196 G HA2 0.118 4.076 3.960 -0.003 0.000 0.222 196 G HA3 0.118 4.076 3.960 -0.003 0.000 0.222 196 G C 0.226 175.301 174.900 0.290 0.000 1.269 196 G CA -0.054 45.209 45.100 0.271 0.000 1.032 196 G HN 0.570 nan 8.290 nan 0.000 0.502 197 L N 0.837 122.202 121.223 0.236 0.000 2.255 197 L HA 0.373 4.711 4.340 -0.003 0.000 0.289 197 L C -0.549 176.505 176.870 0.308 0.000 1.046 197 L CA -0.907 54.061 54.840 0.213 0.000 0.816 197 L CB 1.012 43.134 42.059 0.104 0.000 1.197 197 L HN 0.000 nan 8.230 nan 0.000 0.427 198 F N 2.915 122.854 119.950 -0.018 0.000 2.467 198 F HA 0.309 4.834 4.527 -0.002 0.000 0.349 198 F C 0.925 176.686 175.800 -0.065 0.000 1.182 198 F CA -0.439 57.547 58.000 -0.023 0.000 1.279 198 F CB 0.483 39.456 39.000 -0.045 0.000 1.626 198 F HN 0.507 nan 8.300 nan 0.000 0.596 199 A N 0.586 123.459 122.820 0.089 0.000 1.984 199 A HA 0.039 4.357 4.320 -0.003 0.000 0.203 199 A C 2.002 179.520 177.584 -0.110 0.000 1.292 199 A CA 0.306 52.318 52.037 -0.041 0.000 0.782 199 A CB -0.271 18.673 19.000 -0.094 0.000 0.924 199 A HN 0.544 nan 8.150 nan 0.000 0.475 200 H N -0.841 118.222 119.070 -0.012 0.000 2.462 200 H HA 0.073 4.627 4.556 -0.002 0.000 0.292 200 H C 0.528 175.846 175.328 -0.016 0.000 1.049 200 H CA 1.027 57.063 56.048 -0.020 0.000 1.334 200 H CB 0.312 30.056 29.762 -0.031 0.000 1.404 200 H HN 0.156 nan 8.280 nan 0.000 0.544 201 R N 1.399 121.958 120.500 0.098 0.000 2.435 201 R HA 0.337 4.675 4.340 -0.003 0.000 0.308 201 R C -0.400 175.948 176.300 0.080 0.000 0.975 201 R CA -0.210 55.935 56.100 0.075 0.000 0.867 201 R CB 1.223 31.562 30.300 0.065 0.000 1.171 201 R HN 0.262 nan 8.270 nan 0.000 0.470 202 G N 1.672 110.474 108.800 0.003 0.000 3.008 202 G HA2 0.604 4.562 3.960 -0.003 0.000 0.181 202 G HA3 0.604 4.562 3.960 -0.003 0.000 0.181 202 G C -1.021 173.698 174.900 -0.302 0.000 1.309 202 G CA -0.336 44.688 45.100 -0.126 0.000 1.009 202 G HN 0.632 nan 8.290 nan 0.000 0.584 203 A N -0.566 121.983 122.820 -0.450 0.000 2.388 203 A HA 0.468 4.786 4.320 -0.003 0.000 0.257 203 A C 0.577 178.081 177.584 -0.134 0.000 1.095 203 A CA -0.066 51.709 52.037 -0.437 0.000 0.791 203 A CB 0.335 19.091 19.000 -0.406 0.000 1.029 203 A HN 0.526 nan 8.150 nan 0.000 0.489 204 D N 0.642 121.030 120.400 -0.020 0.000 2.338 204 D HA 0.099 4.737 4.640 -0.003 0.000 0.224 204 D C 0.030 176.295 176.300 -0.058 0.000 0.967 204 D CA 1.240 55.229 54.000 -0.018 0.000 0.896 204 D CB 0.372 41.182 40.800 0.017 0.000 1.028 204 D HN 0.296 nan 8.370 nan 0.000 0.493 205 V N 2.066 121.920 119.914 -0.101 0.000 2.495 205 V HA 0.319 4.437 4.120 -0.003 0.000 0.298 205 V C 0.058 176.088 176.094 -0.107 0.000 1.031 205 V CA -0.769 61.445 62.300 -0.143 0.000 0.871 205 V CB 2.403 34.012 31.823 -0.357 0.000 0.988 205 V HN -0.208 nan 8.190 nan 0.000 0.432 206 V N 5.925 125.796 119.914 -0.073 0.000 2.398 206 V HA 0.535 4.653 4.120 -0.003 0.000 0.286 206 V C -0.264 175.814 176.094 -0.028 0.000 1.026 206 V CA -0.386 61.879 62.300 -0.058 0.000 0.868 206 V CB 1.644 33.431 31.823 -0.060 0.000 0.982 206 V HN 0.699 nan 8.190 nan 0.000 0.443 207 I N 3.851 124.409 120.570 -0.020 0.000 2.411 207 I HA 0.386 4.554 4.170 -0.003 0.000 0.284 207 I C -0.119 176.003 176.117 0.009 0.000 1.012 207 I CA -0.067 61.241 61.300 0.014 0.000 1.119 207 I CB 1.894 39.916 38.000 0.037 0.000 1.261 207 I HN 0.549 nan 8.210 nan 0.000 0.448 208 T N 4.400 118.961 114.554 0.012 0.000 2.758 208 T HA 0.364 4.712 4.350 -0.003 0.000 0.285 208 T C 0.491 175.201 174.700 0.017 0.000 0.981 208 T CA -0.630 61.474 62.100 0.007 0.000 0.965 208 T CB 1.459 70.325 68.868 -0.003 0.000 0.927 208 T HN 0.723 nan 8.240 nan 0.000 0.448 209 G N 3.158 111.970 108.800 0.020 0.000 2.335 209 G HA2 0.430 4.388 3.960 -0.003 0.000 0.268 209 G HA3 0.430 4.388 3.960 -0.003 0.000 0.268 209 G C 0.409 175.317 174.900 0.013 0.000 1.228 209 G CA -0.384 44.729 45.100 0.022 0.000 0.968 209 G HN 0.778 nan 8.290 nan 0.000 0.459 210 T N 1.024 115.584 114.554 0.011 0.000 2.949 210 T HA 0.574 4.922 4.350 -0.003 0.000 0.287 210 T C -1.610 173.091 174.700 0.001 0.000 1.034 210 T CA -1.748 60.355 62.100 0.006 0.000 1.018 210 T CB 2.365 71.236 68.868 0.005 0.000 1.135 210 T HN 0.102 nan 8.240 nan 0.000 0.532 211 P HA -0.065 nan 4.420 nan 0.000 0.216 211 P C 0.839 178.133 177.300 -0.009 0.000 1.150 211 P CA 1.079 64.176 63.100 -0.005 0.000 0.843 211 P CB 0.047 31.745 31.700 -0.004 0.000 0.787 212 E N -1.551 118.645 120.200 -0.006 0.000 2.359 212 E HA 0.246 4.594 4.350 -0.003 0.000 0.187 212 E C 0.754 177.349 176.600 -0.008 0.000 1.081 212 E CA 0.259 56.654 56.400 -0.009 0.000 0.929 212 E CB -0.477 29.220 29.700 -0.006 0.000 1.086 212 E HN 0.225 nan 8.360 nan 0.000 0.462 213 G N 0.455 109.251 108.800 -0.007 0.000 2.175 213 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.182 213 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.182 213 G C 0.113 175.022 174.900 0.015 0.000 1.003 213 G CA -0.350 44.747 45.100 -0.005 0.000 0.666 213 G HN 0.752 nan 8.290 nan 0.000 0.506 214 A N -1.331 121.501 122.820 0.019 0.000 2.435 214 A HA 0.384 4.702 4.320 -0.003 0.000 0.686 214 A C -0.289 177.316 177.584 0.035 0.000 0.138 214 A CA 0.790 52.846 52.037 0.033 0.000 0.024 214 A CB -0.758 18.275 19.000 0.054 0.000 3.974 214 A HN 1.468 nan 8.150 nan 0.000 0.548 215 K N 3.054 123.472 120.400 0.031 0.000 2.357 215 K HA 0.567 4.885 4.320 -0.003 0.000 0.251 215 K C -0.411 176.210 176.600 0.036 0.000 1.069 215 K CA -0.601 55.703 56.287 0.028 0.000 0.994 215 K CB 0.076 32.585 32.500 0.016 0.000 1.411 215 K HN 0.599 nan 8.250 nan 0.000 0.450 216 I N 5.532 126.132 120.570 0.051 0.000 2.352 216 I HA -0.031 4.137 4.170 -0.003 0.000 0.303 216 I C 0.621 176.770 176.117 0.053 0.000 1.194 216 I CA 0.246 61.589 61.300 0.071 0.000 1.518 216 I CB -0.081 37.990 38.000 0.117 0.000 1.489 216 I HN 0.537 nan 8.210 nan 0.000 0.702 217 E N 4.910 125.128 120.200 0.030 0.000 2.427 217 E HA 0.199 4.547 4.350 -0.003 0.000 0.259 217 E C 0.110 176.713 176.600 0.006 0.000 1.267 217 E CA -0.686 55.723 56.400 0.016 0.000 1.425 217 E CB 0.064 29.766 29.700 0.003 0.000 1.482 217 E HN 0.634 nan 8.360 nan 0.000 0.460 218 E N 0.000 120.211 120.200 0.019 0.000 2.725 218 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 218 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 218 E CB 0.000 29.716 29.700 0.027 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440