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 2qo8_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHHWGYGKHN GPEHWHKDFP IAKGERQSPV DIDTHTAKYD PSLKPLSVSY DATA SEQUENCE DQATSLRILN NGHAFNVEFD DSQDKAVLKG GPLDGTYRLI QFHFHWGSLD DATA SEQUENCE GQGSEHTVDK KKYAAELHLV HWNTXKYGDF GKAVQQPDGL AVLGIFLKVG DATA SEQUENCE SAKPGLQKVV DVLDSIKTKG KSADFTNFDP RGLLPESLDY WTYPGSLTTP DATA SEQUENCE PLLECVTWIV LKEPISVSSE QVLKFRKLNF NGEGEPEELM VDNWRPAQPL DATA SEQUENCE KNRQIKASFK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.739 174.600 0.232 0.000 1.055 2 S CA 0.000 58.298 58.200 0.163 0.000 1.107 2 S CB 0.000 63.260 63.200 0.100 0.000 0.593 3 H N 5.587 124.690 119.070 0.054 0.000 3.195 3 H HA 0.376 4.895 4.556 -0.061 0.000 0.241 3 H C 0.611 175.936 175.328 -0.006 0.000 1.823 3 H CA -0.078 55.945 56.048 -0.041 0.000 1.466 3 H CB -0.624 29.110 29.762 -0.047 0.000 1.819 3 H HN 0.574 nan 8.280 nan 0.000 0.575 4 H N 1.415 120.396 119.070 -0.149 0.000 2.546 4 H HA -0.004 4.514 4.556 -0.063 0.000 0.365 4 H C 0.555 175.788 175.328 -0.158 0.000 1.220 4 H CA -0.985 55.002 56.048 -0.101 0.000 1.386 4 H CB 0.123 29.808 29.762 -0.128 0.000 1.510 4 H HN 0.598 nan 8.280 nan 0.000 0.591 5 W N 1.011 122.307 121.300 -0.006 0.000 2.137 5 W HA 0.479 5.123 4.660 -0.027 0.000 0.344 5 W C -0.580 175.886 176.519 -0.088 0.000 1.286 5 W CA -0.021 57.279 57.345 -0.076 0.000 1.240 5 W CB -0.015 29.296 29.460 -0.249 0.000 1.141 5 W HN 0.856 nan 8.180 nan 0.000 0.579 6 G N 1.336 110.237 108.800 0.169 0.000 2.694 6 G HA2 0.384 4.304 3.960 -0.067 0.000 0.246 6 G HA3 0.384 4.304 3.960 -0.067 0.000 0.246 6 G C -1.772 173.087 174.900 -0.068 0.000 1.205 6 G CA -0.715 44.301 45.100 -0.138 0.000 0.891 6 G HN 0.472 nan 8.290 nan 0.000 0.515 7 Y N 0.776 121.061 120.300 -0.025 0.000 2.641 7 Y HA 0.454 4.956 4.550 -0.080 0.000 0.248 7 Y C 1.521 177.359 175.900 -0.104 0.000 1.170 7 Y CA -0.150 57.936 58.100 -0.024 0.000 1.201 7 Y CB 1.055 39.490 38.460 -0.042 0.000 1.232 7 Y HN 0.655 nan 8.280 nan 0.000 0.537 8 G N 0.082 108.875 108.800 -0.011 0.000 2.563 8 G HA2 0.129 4.049 3.960 -0.067 0.000 0.283 8 G HA3 0.129 4.049 3.960 -0.067 0.000 0.283 8 G C 0.824 175.719 174.900 -0.009 0.000 1.309 8 G CA -0.310 44.786 45.100 -0.007 0.000 1.022 8 G HN 0.091 nan 8.290 nan 0.000 0.501 9 K N -1.047 119.341 120.400 -0.020 0.000 2.097 9 K HA -0.082 4.198 4.320 -0.067 0.000 0.206 9 K C 1.839 178.318 176.600 -0.202 0.000 1.049 9 K CA 1.700 57.907 56.287 -0.133 0.000 0.933 9 K CB -0.266 32.096 32.500 -0.230 0.000 0.717 9 K HN 0.613 nan 8.250 nan 0.000 0.442 10 H N -1.343 117.724 119.070 -0.004 0.000 2.586 10 H HA 0.208 4.723 4.556 -0.069 0.000 0.273 10 H C 0.115 175.155 175.328 -0.481 0.000 0.997 10 H CA 0.582 56.506 56.048 -0.207 0.000 1.177 10 H CB 0.314 30.044 29.762 -0.053 0.000 1.471 10 H HN 0.356 nan 8.280 nan 0.000 0.538 11 N N -0.533 118.090 118.700 -0.130 0.000 2.167 11 N HA 0.101 4.800 4.740 -0.067 0.000 0.234 11 N C 0.687 176.293 175.510 0.161 0.000 1.312 11 N CA 0.207 53.207 53.050 -0.084 0.000 0.861 11 N CB -0.016 38.279 38.487 -0.320 0.000 1.217 11 N HN 0.154 nan 8.380 nan 0.000 0.504 12 G N 1.351 110.213 108.800 0.103 0.000 2.553 12 G HA2 0.309 4.229 3.960 -0.067 0.000 0.278 12 G HA3 0.309 4.229 3.960 -0.067 0.000 0.278 12 G C -1.472 173.015 174.900 -0.687 0.000 1.349 12 G CA -1.107 43.923 45.100 -0.118 0.000 1.037 12 G HN -0.082 nan 8.290 nan 0.000 0.508 13 P HA -0.150 nan 4.420 nan 0.000 0.218 13 P C 1.491 178.298 177.300 -0.822 0.000 1.152 13 P CA 1.256 63.319 63.100 -1.727 0.000 0.857 13 P CB 0.225 31.291 31.700 -1.056 0.000 0.787 14 E N -2.162 117.754 120.200 -0.473 0.000 2.478 14 E HA -0.122 4.188 4.350 -0.067 0.000 0.198 14 E C 1.512 177.986 176.600 -0.209 0.000 1.046 14 E CA 0.851 57.076 56.400 -0.293 0.000 0.870 14 E CB -0.610 28.903 29.700 -0.311 0.000 0.818 14 E HN 0.549 nan 8.360 nan 0.000 0.527 15 H N -1.934 117.095 119.070 -0.067 0.000 2.729 15 H HA 0.022 4.539 4.556 -0.066 0.000 0.263 15 H C 1.285 176.708 175.328 0.157 0.000 0.961 15 H CA -0.015 56.069 56.048 0.061 0.000 1.217 15 H CB 0.151 29.977 29.762 0.106 0.000 1.447 15 H HN 0.193 nan 8.280 nan 0.000 0.496 16 W N 2.043 123.431 121.300 0.147 0.000 2.325 16 W HA -0.189 4.432 4.660 -0.066 0.000 0.299 16 W C 2.464 179.066 176.519 0.139 0.000 1.215 16 W CA 1.562 58.993 57.345 0.143 0.000 1.244 16 W CB -1.369 28.112 29.460 0.036 0.000 1.140 16 W HN 0.580 nan 8.180 nan 0.000 0.523 17 H N -0.705 118.548 119.070 0.306 0.000 2.489 17 H HA -0.053 4.463 4.556 -0.066 0.000 0.295 17 H C 1.838 177.242 175.328 0.127 0.000 1.082 17 H CA 1.928 58.090 56.048 0.189 0.000 1.295 17 H CB -0.640 29.183 29.762 0.102 0.000 1.380 17 H HN 0.051 nan 8.280 nan 0.000 0.548 18 K N 0.068 120.163 120.400 -0.508 0.000 2.025 18 K HA -0.107 4.173 4.320 -0.067 0.000 0.207 18 K C 1.349 177.842 176.600 -0.178 0.000 1.049 18 K CA 1.511 57.602 56.287 -0.326 0.000 0.933 18 K CB 0.121 32.457 32.500 -0.274 0.000 0.714 18 K HN 0.384 nan 8.250 nan 0.000 0.438 19 D N -0.746 119.525 120.400 -0.214 0.000 2.305 19 D HA 0.016 4.615 4.640 -0.067 0.000 0.206 19 D C -0.283 175.513 176.300 -0.839 0.000 0.974 19 D CA 0.756 54.437 54.000 -0.531 0.000 0.871 19 D CB 0.417 40.794 40.800 -0.706 0.000 0.947 19 D HN 0.033 nan 8.370 nan 0.000 0.516 20 F N 0.924 120.867 119.950 -0.011 0.000 2.564 20 F HA 0.265 4.751 4.527 -0.069 0.000 0.361 20 F C -1.646 174.181 175.800 0.045 0.000 1.161 20 F CA -2.015 55.976 58.000 -0.016 0.000 1.198 20 F CB 1.731 40.678 39.000 -0.089 0.000 1.424 20 F HN -0.222 nan 8.300 nan 0.000 0.517 21 P HA -0.221 nan 4.420 nan 0.000 0.220 21 P C 1.806 179.193 177.300 0.144 0.000 1.144 21 P CA 1.167 64.355 63.100 0.146 0.000 0.800 21 P CB 0.600 32.352 31.700 0.086 0.000 0.772 22 I N 0.177 120.831 120.570 0.141 0.000 3.083 22 I HA -0.092 4.038 4.170 -0.067 0.000 0.273 22 I C 2.137 178.325 176.117 0.118 0.000 1.297 22 I CA 0.311 61.676 61.300 0.110 0.000 1.452 22 I CB -0.967 37.088 38.000 0.092 0.000 1.078 22 I HN -0.141 nan 8.210 nan 0.000 0.484 23 A N -0.170 122.750 122.820 0.167 0.000 2.076 23 A HA -0.182 4.098 4.320 -0.067 0.000 0.220 23 A C 2.021 179.675 177.584 0.117 0.000 1.160 23 A CA 1.382 53.525 52.037 0.176 0.000 0.653 23 A CB -0.459 18.710 19.000 0.281 0.000 0.801 23 A HN 0.491 nan 8.150 nan 0.000 0.455 24 K N -0.069 120.386 120.400 0.093 0.000 2.576 24 K HA 0.245 4.525 4.320 -0.067 0.000 0.209 24 K C 0.888 177.512 176.600 0.040 0.000 1.049 24 K CA 0.057 56.367 56.287 0.039 0.000 1.140 24 K CB 0.594 33.094 32.500 0.001 0.000 0.871 24 K HN 0.384 nan 8.250 nan 0.000 0.479 25 G N 0.850 109.685 108.800 0.058 0.000 2.611 25 G HA2 -0.044 3.876 3.960 -0.067 0.000 0.273 25 G HA3 -0.044 3.876 3.960 -0.067 0.000 0.273 25 G C 0.548 175.477 174.900 0.049 0.000 1.305 25 G CA -0.324 44.808 45.100 0.054 0.000 1.010 25 G HN 0.108 nan 8.290 nan 0.000 0.509 26 E N -0.569 119.662 120.200 0.051 0.000 2.442 26 E HA -0.011 4.299 4.350 -0.067 0.000 0.195 26 E C 1.219 177.863 176.600 0.073 0.000 1.030 26 E CA 0.345 56.776 56.400 0.052 0.000 0.869 26 E CB 0.260 29.988 29.700 0.046 0.000 0.857 26 E HN 0.645 nan 8.360 nan 0.000 0.505 27 R N 0.383 120.938 120.500 0.092 0.000 2.638 27 R HA 0.271 4.571 4.340 -0.067 0.000 0.269 27 R C -0.163 176.234 176.300 0.162 0.000 1.393 27 R CA -0.414 55.769 56.100 0.138 0.000 1.531 27 R CB 0.331 30.716 30.300 0.143 0.000 1.327 27 R HN -0.235 nan 8.270 nan 0.000 0.709 28 Q N 0.893 120.771 119.800 0.131 0.000 2.260 28 Q HA 0.422 4.722 4.340 -0.067 0.000 0.242 28 Q C -0.425 175.658 176.000 0.138 0.000 0.932 28 Q CA -0.161 55.718 55.803 0.127 0.000 0.891 28 Q CB 2.125 30.913 28.738 0.085 0.000 1.222 28 Q HN 0.371 nan 8.270 nan 0.000 0.453 29 S N 1.880 117.652 115.700 0.119 0.000 2.599 29 S HA 0.652 5.082 4.470 -0.067 0.000 0.294 29 S C -2.359 172.195 174.600 -0.077 0.000 1.094 29 S CA -1.115 57.085 58.200 0.001 0.000 0.931 29 S CB 2.128 65.311 63.200 -0.030 0.000 1.093 29 S HN 0.450 nan 8.310 nan 0.000 0.488 30 P HA 0.505 nan 4.420 nan 0.000 0.293 30 P C -0.977 176.113 177.300 -0.350 0.000 1.304 30 P CA -0.412 62.306 63.100 -0.638 0.000 0.767 30 P CB 0.564 31.725 31.700 -0.898 0.000 1.247 31 V N -4.504 115.188 119.914 -0.369 0.000 3.159 31 V HA 0.548 4.628 4.120 -0.067 0.000 0.308 31 V C -0.880 175.122 176.094 -0.152 0.000 1.190 31 V CA -1.099 61.056 62.300 -0.241 0.000 1.037 31 V CB 1.449 33.039 31.823 -0.388 0.000 1.060 31 V HN 0.447 nan 8.190 nan 0.000 0.437 32 D N 0.887 121.204 120.400 -0.138 0.000 2.304 32 D HA 0.449 5.048 4.640 -0.067 0.000 0.250 32 D C -0.391 175.807 176.300 -0.171 0.000 1.107 32 D CA -0.145 53.788 54.000 -0.112 0.000 0.885 32 D CB 1.007 41.748 40.800 -0.098 0.000 1.192 32 D HN 0.656 nan 8.370 nan 0.000 0.436 33 I N 3.573 124.023 120.570 -0.201 0.000 2.307 33 I HA 0.117 4.247 4.170 -0.067 0.000 0.287 33 I C 0.160 176.066 176.117 -0.353 0.000 1.054 33 I CA -0.486 60.598 61.300 -0.360 0.000 1.218 33 I CB 0.913 38.549 38.000 -0.607 0.000 1.398 33 I HN 0.370 nan 8.210 nan 0.000 0.475 34 D N 5.784 126.034 120.400 -0.250 0.000 2.393 34 D HA 0.012 4.612 4.640 -0.067 0.000 0.232 34 D C 1.460 177.650 176.300 -0.183 0.000 1.192 34 D CA -0.067 53.836 54.000 -0.161 0.000 0.882 34 D CB 1.292 42.046 40.800 -0.076 0.000 1.038 34 D HN 0.672 nan 8.370 nan 0.000 0.499 35 T N 1.604 116.022 114.554 -0.227 0.000 2.803 35 T HA -0.216 4.094 4.350 -0.067 0.000 0.269 35 T C 1.518 176.139 174.700 -0.131 0.000 1.052 35 T CA 1.068 63.070 62.100 -0.164 0.000 1.136 35 T CB -0.212 68.581 68.868 -0.125 0.000 0.864 35 T HN 0.493 nan 8.240 nan 0.000 0.467 36 H N 0.683 119.775 119.070 0.036 0.000 2.470 36 H HA 0.127 4.643 4.556 -0.067 0.000 0.289 36 H C 2.228 177.569 175.328 0.023 0.000 1.033 36 H CA 1.570 57.641 56.048 0.038 0.000 1.331 36 H CB -0.239 29.537 29.762 0.023 0.000 1.414 36 H HN 0.455 nan 8.280 nan 0.000 0.545 37 T N 0.480 115.091 114.554 0.094 0.000 3.054 37 T HA 0.200 4.510 4.350 -0.067 0.000 0.259 37 T C 1.143 175.863 174.700 0.033 0.000 1.092 37 T CA 0.323 62.453 62.100 0.051 0.000 1.121 37 T CB -0.051 68.828 68.868 0.019 0.000 0.912 37 T HN 0.313 nan 8.240 nan 0.000 0.489 38 A N 1.992 124.827 122.820 0.025 0.000 2.511 38 A HA 0.393 4.673 4.320 -0.067 0.000 0.242 38 A C 0.287 177.905 177.584 0.058 0.000 1.069 38 A CA 0.065 52.135 52.037 0.055 0.000 0.763 38 A CB 0.125 19.195 19.000 0.117 0.000 1.001 38 A HN 0.314 nan 8.150 nan 0.000 0.498 39 K N 1.955 122.382 120.400 0.044 0.000 2.270 39 K HA 0.358 4.638 4.320 -0.067 0.000 0.255 39 K C -1.020 175.575 176.600 -0.009 0.000 0.936 39 K CA -0.637 55.664 56.287 0.025 0.000 0.809 39 K CB 1.083 33.597 32.500 0.023 0.000 1.131 39 K HN 0.721 nan 8.250 nan 0.000 0.427 40 Y N 2.828 123.048 120.300 -0.133 0.000 2.620 40 Y HA -0.015 4.495 4.550 -0.067 0.000 0.330 40 Y C -0.383 175.457 175.900 -0.100 0.000 1.186 40 Y CA 0.390 58.382 58.100 -0.180 0.000 1.467 40 Y CB 0.675 39.032 38.460 -0.172 0.000 1.262 40 Y HN 0.540 nan 8.280 nan 0.000 0.550 41 D N 8.787 128.683 120.400 -0.841 0.000 2.453 41 D HA 0.243 4.843 4.640 -0.067 0.000 0.238 41 D C -2.002 173.761 176.300 -0.896 0.000 1.088 41 D CA -2.544 51.066 54.000 -0.649 0.000 0.854 41 D CB 1.683 42.306 40.800 -0.294 0.000 1.076 41 D HN 0.388 nan 8.370 nan 0.000 0.533 42 P HA -0.090 nan 4.420 nan 0.000 0.230 42 P C 0.957 178.148 177.300 -0.183 0.000 1.158 42 P CA 0.466 63.328 63.100 -0.398 0.000 0.769 42 P CB 0.254 31.886 31.700 -0.113 0.000 0.807 43 S N -0.841 114.757 115.700 -0.169 0.000 2.522 43 S HA 0.020 4.450 4.470 -0.067 0.000 0.227 43 S C 1.020 175.582 174.600 -0.064 0.000 0.986 43 S CA -0.138 58.011 58.200 -0.084 0.000 0.929 43 S CB -1.140 62.022 63.200 -0.063 0.000 0.769 43 S HN 0.058 nan 8.310 nan 0.000 0.529 44 L N 2.317 123.485 121.223 -0.092 0.000 2.410 44 L HA 0.256 4.556 4.340 -0.067 0.000 0.273 44 L C 0.477 177.351 176.870 0.005 0.000 1.152 44 L CA -0.121 54.706 54.840 -0.022 0.000 0.855 44 L CB 0.484 42.536 42.059 -0.013 0.000 1.129 44 L HN 0.164 nan 8.230 nan 0.000 0.463 45 K N 3.814 124.230 120.400 0.026 0.000 2.098 45 K HA 0.392 4.672 4.320 -0.067 0.000 0.244 45 K C -2.308 174.320 176.600 0.047 0.000 1.014 45 K CA -1.749 54.552 56.287 0.023 0.000 0.917 45 K CB 0.318 32.821 32.500 0.006 0.000 1.072 45 K HN 0.273 nan 8.250 nan 0.000 0.477 46 P HA -0.044 nan 4.420 nan 0.000 0.265 46 P C -0.907 176.407 177.300 0.023 0.000 1.193 46 P CA -0.204 62.920 63.100 0.040 0.000 0.765 46 P CB 0.363 32.071 31.700 0.014 0.000 0.823 47 L N 3.293 124.545 121.223 0.048 0.000 2.380 47 L HA 0.370 4.670 4.340 -0.067 0.000 0.273 47 L C 0.162 176.979 176.870 -0.087 0.000 1.138 47 L CA 0.561 55.376 54.840 -0.042 0.000 0.832 47 L CB 0.609 42.640 42.059 -0.047 0.000 1.124 47 L HN 0.233 nan 8.230 nan 0.000 0.454 48 S N 4.210 119.827 115.700 -0.138 0.000 2.640 48 S HA 0.621 5.050 4.470 -0.067 0.000 0.320 48 S C -1.122 173.345 174.600 -0.220 0.000 1.097 48 S CA -0.655 57.458 58.200 -0.146 0.000 1.092 48 S CB 0.753 63.888 63.200 -0.108 0.000 0.988 48 S HN 0.401 nan 8.310 nan 0.000 0.470 49 V N 5.175 124.925 119.914 -0.272 0.000 2.313 49 V HA 0.440 4.520 4.120 -0.067 0.000 0.278 49 V C -0.168 175.676 176.094 -0.415 0.000 1.017 49 V CA -0.561 61.461 62.300 -0.462 0.000 0.823 49 V CB 1.186 32.664 31.823 -0.575 0.000 1.010 49 V HN 0.868 nan 8.190 nan 0.000 0.443 50 S N 4.739 120.263 115.700 -0.294 0.000 2.505 50 S HA 0.450 4.880 4.470 -0.067 0.000 0.280 50 S C 0.162 174.814 174.600 0.087 0.000 1.197 50 S CA -0.435 57.700 58.200 -0.109 0.000 1.138 50 S CB 0.066 63.238 63.200 -0.047 0.000 1.010 50 S HN 0.739 nan 8.310 nan 0.000 0.480 51 Y N 1.186 121.466 120.300 -0.033 0.000 2.507 51 Y HA 0.019 4.531 4.550 -0.064 0.000 0.254 51 Y C 2.022 177.915 175.900 -0.011 0.000 1.171 51 Y CA -0.640 57.441 58.100 -0.030 0.000 1.238 51 Y CB 0.339 38.777 38.460 -0.037 0.000 1.148 51 Y HN 0.591 nan 8.280 nan 0.000 0.525 52 D N 0.165 120.643 120.400 0.130 0.000 2.182 52 D HA -0.205 4.395 4.640 -0.067 0.000 0.201 52 D C 1.069 177.410 176.300 0.069 0.000 0.986 52 D CA 1.260 55.305 54.000 0.075 0.000 0.847 52 D CB -0.040 40.783 40.800 0.040 0.000 0.942 52 D HN 0.301 nan 8.370 nan 0.000 0.467 53 Q N 0.308 120.154 119.800 0.076 0.000 2.220 53 Q HA 0.359 4.659 4.340 -0.067 0.000 0.205 53 Q C 0.236 176.291 176.000 0.091 0.000 0.865 53 Q CA -0.161 55.683 55.803 0.068 0.000 0.960 53 Q CB 0.699 29.470 28.738 0.054 0.000 1.097 53 Q HN 0.359 nan 8.270 nan 0.000 0.493 54 A N 1.255 124.139 122.820 0.106 0.000 2.546 54 A HA 0.242 4.521 4.320 -0.067 0.000 0.243 54 A C 0.025 177.763 177.584 0.257 0.000 1.063 54 A CA 0.509 52.636 52.037 0.151 0.000 0.757 54 A CB 0.176 19.210 19.000 0.057 0.000 0.991 54 A HN 0.078 nan 8.150 nan 0.000 0.503 55 T N 2.768 117.525 114.554 0.338 0.000 2.912 55 T HA 0.445 4.755 4.350 -0.067 0.000 0.326 55 T C 0.308 175.104 174.700 0.160 0.000 1.080 55 T CA -0.085 62.144 62.100 0.215 0.000 1.000 55 T CB 0.609 69.552 68.868 0.125 0.000 1.008 55 T HN 0.932 nan 8.240 nan 0.000 0.473 56 S N 3.182 118.826 115.700 -0.093 0.000 2.603 56 S HA 0.552 4.982 4.470 -0.067 0.000 0.268 56 S C 0.775 175.230 174.600 -0.243 0.000 1.317 56 S CA -0.782 57.076 58.200 -0.570 0.000 1.012 56 S CB 0.879 63.744 63.200 -0.558 0.000 0.926 56 S HN 0.603 nan 8.310 nan 0.000 0.539 57 L N -0.108 120.977 121.223 -0.230 0.000 2.713 57 L HA 0.492 4.792 4.340 -0.067 0.000 0.223 57 L C 1.053 177.896 176.870 -0.046 0.000 1.040 57 L CA -0.071 54.713 54.840 -0.094 0.000 0.894 57 L CB 0.278 42.302 42.059 -0.058 0.000 1.361 57 L HN 0.741 nan 8.230 nan 0.000 0.490 58 R N -0.011 120.454 120.500 -0.059 0.000 2.716 58 R HA 0.534 4.834 4.340 -0.067 0.000 0.271 58 R C -2.119 174.131 176.300 -0.083 0.000 1.028 58 R CA -0.581 55.507 56.100 -0.020 0.000 0.883 58 R CB 2.782 33.057 30.300 -0.041 0.000 1.250 58 R HN -0.013 nan 8.270 nan 0.000 0.465 59 I N 3.243 123.734 120.570 -0.132 0.000 2.509 59 I HA 0.487 4.617 4.170 -0.067 0.000 0.293 59 I C -1.744 174.275 176.117 -0.163 0.000 1.020 59 I CA -1.067 60.075 61.300 -0.265 0.000 1.088 59 I CB 1.767 39.400 38.000 -0.611 0.000 1.267 59 I HN 0.585 nan 8.210 nan 0.000 0.430 60 L N 7.930 129.095 121.223 -0.096 0.000 2.431 60 L HA 0.537 4.837 4.340 -0.067 0.000 0.266 60 L C -1.325 175.555 176.870 0.016 0.000 0.978 60 L CA -0.320 54.491 54.840 -0.049 0.000 0.822 60 L CB 1.831 43.866 42.059 -0.041 0.000 1.310 60 L HN 0.598 nan 8.230 nan 0.000 0.409 61 N N 2.660 121.361 118.700 0.002 0.000 2.462 61 N HA 0.167 4.867 4.740 -0.067 0.000 0.242 61 N C -0.314 175.200 175.510 0.007 0.000 1.010 61 N CA -0.236 52.840 53.050 0.044 0.000 0.939 61 N CB 0.724 39.217 38.487 0.011 0.000 1.127 61 N HN 0.795 nan 8.380 nan 0.000 0.509 62 N N 2.951 121.661 118.700 0.017 0.000 2.268 62 N HA 0.153 4.853 4.740 -0.067 0.000 0.204 62 N C 1.041 176.437 175.510 -0.189 0.000 1.124 62 N CA 0.272 53.301 53.050 -0.035 0.000 0.838 62 N CB 0.075 38.585 38.487 0.038 0.000 0.994 62 N HN 0.635 nan 8.380 nan 0.000 0.489 63 G N -0.496 108.213 108.800 -0.152 0.000 2.176 63 G HA2 -0.341 3.579 3.960 -0.067 0.000 0.253 63 G HA3 -0.341 3.579 3.960 -0.067 0.000 0.253 63 G C 0.561 175.284 174.900 -0.294 0.000 0.979 63 G CA 0.695 45.641 45.100 -0.257 0.000 0.641 63 G HN 0.632 nan 8.290 nan 0.000 0.530 64 H N -0.576 118.595 119.070 0.168 0.000 3.266 64 H HA 0.669 5.224 4.556 -0.002 0.000 0.246 64 H C 1.141 176.598 175.328 0.215 0.000 0.998 64 H CA 0.906 57.114 56.048 0.267 0.000 1.152 64 H CB 0.957 30.837 29.762 0.196 0.000 1.466 64 H HN 1.060 nan 8.280 nan 0.000 0.481 65 A N 0.458 123.399 122.820 0.202 0.000 2.552 65 A HA 0.469 4.749 4.320 -0.067 0.000 0.308 65 A C -1.906 175.791 177.584 0.188 0.000 1.114 65 A CA -0.711 51.394 52.037 0.114 0.000 0.610 65 A CB 0.255 19.221 19.000 -0.056 0.000 1.402 65 A HN 0.174 nan 8.150 nan 0.000 0.563 66 F N 0.139 120.195 119.950 0.176 0.000 2.540 66 F HA 0.766 5.240 4.527 -0.089 0.000 0.317 66 F C -0.682 175.139 175.800 0.034 0.000 1.104 66 F CA -0.982 57.038 58.000 0.034 0.000 0.913 66 F CB 1.200 40.154 39.000 -0.076 0.000 1.170 66 F HN 0.484 nan 8.300 nan 0.000 0.450 67 N N 2.152 120.923 118.700 0.117 0.000 2.400 67 N HA 0.552 5.251 4.740 -0.067 0.000 0.288 67 N C -1.588 173.850 175.510 -0.120 0.000 1.024 67 N CA -1.001 52.048 53.050 -0.001 0.000 0.894 67 N CB 2.569 41.045 38.487 -0.018 0.000 1.173 67 N HN 0.452 nan 8.380 nan 0.000 0.487 68 V N 2.596 122.286 119.914 -0.373 0.000 2.348 68 V HA 0.142 4.222 4.120 -0.067 0.000 0.270 68 V C -0.050 175.808 176.094 -0.394 0.000 1.037 68 V CA -0.409 61.549 62.300 -0.569 0.000 0.872 68 V CB 0.555 31.658 31.823 -1.201 0.000 1.002 68 V HN 0.663 nan 8.190 nan 0.000 0.464 69 E N 4.344 124.378 120.200 -0.276 0.000 2.277 69 E HA 0.606 4.916 4.350 -0.067 0.000 0.274 69 E C -1.257 175.174 176.600 -0.281 0.000 1.022 69 E CA -0.327 55.996 56.400 -0.128 0.000 0.853 69 E CB 1.505 31.158 29.700 -0.078 0.000 1.086 69 E HN 0.480 nan 8.360 nan 0.000 0.397 70 F N 0.389 120.338 119.950 -0.002 0.000 2.579 70 F HA 0.183 4.670 4.527 -0.066 0.000 0.324 70 F C 0.041 175.869 175.800 0.048 0.000 1.058 70 F CA -1.181 56.837 58.000 0.030 0.000 0.944 70 F CB 1.409 40.423 39.000 0.024 0.000 1.245 70 F HN 0.333 nan 8.300 nan 0.000 0.477 71 D N 1.137 121.674 120.400 0.227 0.000 2.352 71 D HA 0.123 4.723 4.640 -0.067 0.000 0.245 71 D C -0.150 176.270 176.300 0.199 0.000 1.224 71 D CA -0.265 53.834 54.000 0.165 0.000 0.879 71 D CB 0.358 41.227 40.800 0.114 0.000 1.057 71 D HN 0.480 nan 8.370 nan 0.000 0.491 72 D N 1.405 121.941 120.400 0.227 0.000 2.525 72 D HA -0.033 4.567 4.640 -0.067 0.000 0.229 72 D C 0.853 177.326 176.300 0.288 0.000 1.202 72 D CA -0.216 53.948 54.000 0.274 0.000 0.828 72 D CB -0.247 40.828 40.800 0.459 0.000 1.008 72 D HN 0.221 nan 8.370 nan 0.000 0.493 73 S N -1.171 114.646 115.700 0.194 0.000 2.527 73 S HA 0.014 4.444 4.470 -0.067 0.000 0.222 73 S C 0.739 175.421 174.600 0.137 0.000 0.985 73 S CA 0.040 58.339 58.200 0.164 0.000 0.921 73 S CB -0.079 63.188 63.200 0.111 0.000 0.772 73 S HN 0.289 nan 8.310 nan 0.000 0.529 74 Q N 0.201 120.071 119.800 0.116 0.000 2.484 74 Q HA 0.419 4.718 4.340 -0.067 0.000 0.285 74 Q C -1.910 174.120 176.000 0.050 0.000 1.097 74 Q CA -0.843 55.005 55.803 0.076 0.000 0.802 74 Q CB 1.298 30.073 28.738 0.061 0.000 1.444 74 Q HN 0.118 nan 8.270 nan 0.000 0.429 75 D N 0.876 121.289 120.400 0.021 0.000 2.435 75 D HA 0.108 4.708 4.640 -0.067 0.000 0.230 75 D C -0.264 176.038 176.300 0.003 0.000 1.215 75 D CA 0.578 54.570 54.000 -0.013 0.000 0.947 75 D CB 0.397 41.182 40.800 -0.025 0.000 1.048 75 D HN 0.323 nan 8.370 nan 0.000 0.512 76 K N 1.579 121.986 120.400 0.011 0.000 3.332 76 K HA 0.432 4.711 4.320 -0.067 0.000 0.254 76 K C 0.179 176.806 176.600 0.044 0.000 1.304 76 K CA -0.586 55.722 56.287 0.034 0.000 1.215 76 K CB 0.050 32.584 32.500 0.057 0.000 2.064 76 K HN 0.178 nan 8.250 nan 0.000 0.423 77 A N 2.941 125.789 122.820 0.046 0.000 2.444 77 A HA 0.363 4.643 4.320 -0.067 0.000 0.287 77 A C -0.011 177.653 177.584 0.133 0.000 1.195 77 A CA -0.228 51.870 52.037 0.102 0.000 0.858 77 A CB -0.787 18.145 19.000 -0.114 0.000 1.117 77 A HN 0.258 nan 8.150 nan 0.000 0.521 78 V N 1.214 121.225 119.914 0.162 0.000 3.001 78 V HA 0.870 4.950 4.120 -0.067 0.000 0.314 78 V C -0.819 175.292 176.094 0.029 0.000 1.099 78 V CA -1.137 61.217 62.300 0.089 0.000 0.989 78 V CB 1.743 33.559 31.823 -0.010 0.000 1.040 78 V HN 0.827 nan 8.190 nan 0.000 0.434 79 L N 3.485 124.666 121.223 -0.069 0.000 2.362 79 L HA 0.886 5.185 4.340 -0.067 0.000 0.275 79 L C -0.338 176.420 176.870 -0.186 0.000 0.998 79 L CA -0.014 54.668 54.840 -0.264 0.000 0.820 79 L CB 1.437 43.099 42.059 -0.661 0.000 1.270 79 L HN 1.101 nan 8.230 nan 0.000 0.415 80 K N 3.093 123.383 120.400 -0.183 0.000 2.507 80 K HA 0.951 5.231 4.320 -0.067 0.000 0.284 80 K C -0.132 176.385 176.600 -0.139 0.000 1.038 80 K CA -0.621 55.596 56.287 -0.118 0.000 0.903 80 K CB 0.980 33.443 32.500 -0.061 0.000 1.531 80 K HN 0.991 nan 8.250 nan 0.000 0.430 81 G N -0.587 108.157 108.800 -0.093 0.000 2.642 81 G HA2 0.170 4.090 3.960 -0.067 0.000 0.231 81 G HA3 0.170 4.090 3.960 -0.067 0.000 0.231 81 G C 0.587 175.430 174.900 -0.096 0.000 1.338 81 G CA 0.345 45.400 45.100 -0.075 0.000 0.883 81 G HN 1.803 nan 8.290 nan 0.000 0.570 82 G N -0.761 108.019 108.800 -0.033 0.000 2.583 82 G HA2 -0.073 3.847 3.960 -0.067 0.000 0.292 82 G HA3 -0.073 3.847 3.960 -0.067 0.000 0.292 82 G C -0.305 174.600 174.900 0.007 0.000 1.203 82 G CA 1.763 46.877 45.100 0.024 0.000 0.987 82 G HN 1.593 nan 8.290 nan 0.000 0.554 83 P HA 0.240 nan 4.420 nan 0.000 0.255 83 P C 0.777 178.038 177.300 -0.065 0.000 1.248 83 P CA 0.246 63.331 63.100 -0.025 0.000 0.807 83 P CB 0.046 31.740 31.700 -0.011 0.000 1.150 84 L N 0.881 122.031 121.223 -0.121 0.000 2.397 84 L HA 0.307 4.607 4.340 -0.067 0.000 0.271 84 L C 0.679 177.559 176.870 0.016 0.000 1.148 84 L CA -0.168 54.614 54.840 -0.096 0.000 0.825 84 L CB 0.249 42.162 42.059 -0.243 0.000 1.117 84 L HN -0.137 nan 8.230 nan 0.000 0.456 85 D N 2.398 122.858 120.400 0.101 0.000 2.392 85 D HA 0.512 5.112 4.640 -0.067 0.000 0.228 85 D C 0.270 176.625 176.300 0.091 0.000 1.074 85 D CA 0.630 54.672 54.000 0.070 0.000 0.838 85 D CB 1.381 42.213 40.800 0.053 0.000 1.067 85 D HN 0.727 nan 8.370 nan 0.000 0.511 86 G N 2.844 111.665 108.800 0.036 0.000 2.587 86 G HA2 -0.097 3.823 3.960 -0.067 0.000 0.212 86 G HA3 -0.097 3.823 3.960 -0.067 0.000 0.212 86 G C -0.322 174.594 174.900 0.027 0.000 1.327 86 G CA -0.218 44.873 45.100 -0.015 0.000 0.898 86 G HN 0.802 nan 8.290 nan 0.000 0.551 87 T N -2.073 112.440 114.554 -0.067 0.000 2.823 87 T HA 0.703 5.013 4.350 -0.067 0.000 0.279 87 T C -0.765 173.850 174.700 -0.143 0.000 0.998 87 T CA -0.524 61.549 62.100 -0.044 0.000 0.994 87 T CB 1.859 70.668 68.868 -0.099 0.000 0.960 87 T HN 0.768 nan 8.240 nan 0.000 0.448 88 Y N 0.809 120.989 120.300 -0.199 0.000 2.364 88 Y HA 0.552 5.061 4.550 -0.068 0.000 0.340 88 Y C 0.674 176.432 175.900 -0.236 0.000 0.975 88 Y CA -1.236 56.733 58.100 -0.218 0.000 1.089 88 Y CB 2.047 40.408 38.460 -0.166 0.000 1.192 88 Y HN 0.585 nan 8.280 nan 0.000 0.454 89 R N 3.258 123.536 120.500 -0.371 0.000 2.346 89 R HA 0.412 4.712 4.340 -0.067 0.000 0.311 89 R C -1.184 174.991 176.300 -0.209 0.000 0.983 89 R CA -1.007 54.855 56.100 -0.396 0.000 0.880 89 R CB 0.832 30.630 30.300 -0.836 0.000 1.100 89 R HN 0.704 nan 8.270 nan 0.000 0.453 90 L N 5.741 126.929 121.223 -0.058 0.000 2.462 90 L HA 0.105 4.405 4.340 -0.067 0.000 0.272 90 L C 0.402 177.204 176.870 -0.113 0.000 1.166 90 L CA 0.860 55.535 54.840 -0.276 0.000 0.880 90 L CB 0.702 42.458 42.059 -0.505 0.000 1.142 90 L HN 0.877 nan 8.230 nan 0.000 0.473 91 I N 2.497 123.071 120.570 0.007 0.000 3.883 91 I HA 0.195 4.325 4.170 -0.067 0.000 0.305 91 I C -0.323 175.920 176.117 0.210 0.000 1.247 91 I CA 0.066 61.492 61.300 0.211 0.000 1.350 91 I CB 0.252 38.469 38.000 0.361 0.000 1.194 91 I HN 0.906 nan 8.210 nan 0.000 0.441 92 Q N 0.435 120.320 119.800 0.142 0.000 2.776 92 Q HA 0.371 4.671 4.340 -0.067 0.000 0.289 92 Q C -1.344 174.779 176.000 0.205 0.000 0.912 92 Q CA -0.830 55.105 55.803 0.219 0.000 0.789 92 Q CB 1.240 30.045 28.738 0.112 0.000 1.498 92 Q HN 0.141 nan 8.270 nan 0.000 0.408 93 F N -1.165 118.896 119.950 0.185 0.000 2.613 93 F HA 0.934 5.425 4.527 -0.061 0.000 0.314 93 F C -0.989 174.808 175.800 -0.006 0.000 1.075 93 F CA -0.535 57.468 58.000 0.004 0.000 0.945 93 F CB 1.925 40.889 39.000 -0.060 0.000 1.310 93 F HN 0.919 nan 8.300 nan 0.000 0.467 94 H N -0.626 118.528 119.070 0.139 0.000 2.918 94 H HA 0.637 5.157 4.556 -0.060 0.000 0.303 94 H C -2.282 172.851 175.328 -0.325 0.000 1.380 94 H CA -1.091 54.881 56.048 -0.128 0.000 1.134 94 H CB 1.656 31.350 29.762 -0.113 0.000 1.842 94 H HN 0.656 nan 8.280 nan 0.000 0.533 95 F N -0.366 119.536 119.950 -0.080 0.000 2.631 95 F HA 0.526 5.008 4.527 -0.074 0.000 0.328 95 F C 0.080 175.929 175.800 0.081 0.000 1.067 95 F CA -0.679 57.374 58.000 0.090 0.000 0.969 95 F CB 1.838 41.019 39.000 0.302 0.000 1.332 95 F HN 0.418 nan 8.300 nan 0.000 0.490 96 H N -0.150 119.274 119.070 0.589 0.000 2.679 96 H HA 0.369 4.888 4.556 -0.061 0.000 0.360 96 H C -1.545 174.113 175.328 0.550 0.000 1.105 96 H CA -0.907 55.349 56.048 0.348 0.000 1.196 96 H CB 2.213 32.139 29.762 0.273 0.000 1.636 96 H HN 0.812 nan 8.280 nan 0.000 0.531 97 W N 1.539 123.080 121.300 0.402 0.000 3.018 97 W HA 0.689 5.298 4.660 -0.085 0.000 0.352 97 W C -0.786 175.936 176.519 0.338 0.000 1.230 97 W CA -1.302 56.236 57.345 0.321 0.000 1.162 97 W CB 0.485 30.146 29.460 0.334 0.000 1.483 97 W HN 0.691 nan 8.180 nan 0.000 0.584 98 G N -0.277 108.800 108.800 0.462 0.000 2.705 98 G HA2 0.430 4.350 3.960 -0.067 0.000 0.299 98 G HA3 0.430 4.350 3.960 -0.067 0.000 0.299 98 G C 0.180 175.306 174.900 0.376 0.000 1.315 98 G CA -0.418 44.913 45.100 0.386 0.000 1.045 98 G HN 0.935 nan 8.290 nan 0.000 0.517 99 S N -1.539 114.338 115.700 0.295 0.000 2.528 99 S HA 0.319 4.749 4.470 -0.067 0.000 0.219 99 S C 0.608 175.313 174.600 0.175 0.000 0.985 99 S CA 0.010 58.347 58.200 0.229 0.000 0.914 99 S CB -0.289 63.025 63.200 0.190 0.000 0.776 99 S HN 0.307 nan 8.310 nan 0.000 0.526 100 L N 0.516 121.838 121.223 0.163 0.000 2.376 100 L HA 0.501 4.800 4.340 -0.067 0.000 0.258 100 L C -0.082 176.840 176.870 0.087 0.000 1.013 100 L CA -0.924 53.980 54.840 0.106 0.000 0.822 100 L CB 1.538 43.650 42.059 0.089 0.000 1.388 100 L HN -0.197 nan 8.230 nan 0.000 0.413 101 D N 1.202 121.632 120.400 0.051 0.000 2.218 101 D HA -0.089 4.511 4.640 -0.067 0.000 0.204 101 D C 1.778 178.083 176.300 0.007 0.000 0.976 101 D CA 1.389 55.407 54.000 0.031 0.000 0.853 101 D CB 0.082 40.889 40.800 0.012 0.000 0.939 101 D HN 0.808 nan 8.370 nan 0.000 0.481 102 G N -0.162 108.636 108.800 -0.003 0.000 2.848 102 G HA2 -0.045 3.874 3.960 -0.067 0.000 0.208 102 G HA3 -0.045 3.874 3.960 -0.067 0.000 0.208 102 G C 0.437 175.290 174.900 -0.078 0.000 1.152 102 G CA 0.116 45.191 45.100 -0.042 0.000 0.789 102 G HN 0.376 nan 8.290 nan 0.000 0.531 103 Q N -3.585 116.174 119.800 -0.070 0.000 2.575 103 Q HA 0.589 4.889 4.340 -0.067 0.000 0.290 103 Q C 0.076 175.940 176.000 -0.227 0.000 0.963 103 Q CA -0.497 55.177 55.803 -0.214 0.000 0.783 103 Q CB 1.391 30.052 28.738 -0.128 0.000 1.467 103 Q HN 0.386 nan 8.270 nan 0.000 0.402 104 G N 0.516 108.931 108.800 -0.642 0.000 3.382 104 G HA2 -0.158 3.762 3.960 -0.067 0.000 0.214 104 G HA3 -0.158 3.762 3.960 -0.067 0.000 0.214 104 G C 0.076 174.803 174.900 -0.289 0.000 1.025 104 G CA 0.098 44.965 45.100 -0.389 0.000 0.869 104 G HN 1.139 nan 8.290 nan 0.000 0.458 105 S N 0.481 116.072 115.700 -0.183 0.000 2.593 105 S HA 0.594 5.024 4.470 -0.067 0.000 0.269 105 S C 0.836 175.442 174.600 0.009 0.000 1.334 105 S CA 0.633 58.896 58.200 0.106 0.000 1.015 105 S CB 2.038 65.454 63.200 0.360 0.000 0.912 105 S HN 0.373 nan 8.310 nan 0.000 0.541 106 E N 0.592 120.904 120.200 0.186 0.000 2.079 106 E HA 0.046 4.356 4.350 -0.067 0.000 0.191 106 E C -0.078 176.536 176.600 0.022 0.000 0.961 106 E CA 0.437 56.905 56.400 0.113 0.000 0.823 106 E CB -0.185 29.530 29.700 0.026 0.000 0.789 106 E HN 0.769 nan 8.360 nan 0.000 0.459 107 H N 0.659 119.849 119.070 0.201 0.000 2.607 107 H HA 0.149 4.665 4.556 -0.068 0.000 0.367 107 H C 0.082 175.568 175.328 0.263 0.000 1.181 107 H CA 0.482 56.651 56.048 0.201 0.000 1.402 107 H CB 0.959 30.880 29.762 0.266 0.000 1.474 107 H HN 0.029 nan 8.280 nan 0.000 0.596 108 T N -1.255 113.424 114.554 0.209 0.000 2.906 108 T HA 0.605 4.915 4.350 -0.067 0.000 0.295 108 T C -0.946 173.734 174.700 -0.033 0.000 1.075 108 T CA -1.021 61.098 62.100 0.032 0.000 1.005 108 T CB 1.207 70.045 68.868 -0.050 0.000 1.136 108 T HN 0.273 nan 8.240 nan 0.000 0.498 109 V N 2.332 122.170 119.914 -0.126 0.000 2.376 109 V HA 0.368 4.448 4.120 -0.067 0.000 0.287 109 V C -0.507 175.498 176.094 -0.150 0.000 1.015 109 V CA -0.616 61.581 62.300 -0.172 0.000 0.834 109 V CB 0.680 32.441 31.823 -0.102 0.000 1.001 109 V HN 1.113 nan 8.190 nan 0.000 0.428 110 D N 4.697 125.008 120.400 -0.148 0.000 2.708 110 D HA -0.173 4.427 4.640 -0.067 0.000 0.236 110 D C 1.058 177.306 176.300 -0.087 0.000 1.146 110 D CA 0.918 54.861 54.000 -0.094 0.000 0.662 110 D CB -0.458 40.305 40.800 -0.061 0.000 1.059 110 D HN 0.794 nan 8.370 nan 0.000 0.428 111 K N -2.626 117.716 120.400 -0.096 0.000 3.547 111 K HA -0.261 4.019 4.320 -0.067 0.000 0.309 111 K C 0.551 177.077 176.600 -0.123 0.000 1.324 111 K CA 1.349 57.583 56.287 -0.090 0.000 0.988 111 K CB -1.340 31.121 32.500 -0.065 0.000 1.261 111 K HN 0.613 nan 8.250 nan 0.000 0.444 112 K N 2.359 122.659 120.400 -0.167 0.000 2.322 112 K HA 0.133 4.413 4.320 -0.067 0.000 0.283 112 K C -0.476 175.937 176.600 -0.313 0.000 1.042 112 K CA 0.086 56.219 56.287 -0.257 0.000 0.958 112 K CB 0.507 32.806 32.500 -0.335 0.000 0.984 112 K HN -0.025 nan 8.250 nan 0.000 0.473 113 K N 3.582 123.795 120.400 -0.311 0.000 2.185 113 K HA 0.196 4.475 4.320 -0.067 0.000 0.269 113 K C -0.918 175.481 176.600 -0.334 0.000 0.987 113 K CA -0.630 55.487 56.287 -0.283 0.000 0.865 113 K CB 0.936 33.260 32.500 -0.293 0.000 1.090 113 K HN 0.389 nan 8.250 nan 0.000 0.450 114 Y N 0.064 120.242 120.300 -0.203 0.000 2.392 114 Y HA 0.178 4.688 4.550 -0.068 0.000 0.323 114 Y C 1.456 177.328 175.900 -0.046 0.000 1.291 114 Y CA -0.107 57.928 58.100 -0.108 0.000 1.345 114 Y CB 1.032 39.463 38.460 -0.048 0.000 1.320 114 Y HN 0.739 nan 8.280 nan 0.000 0.518 115 A N 0.810 123.743 122.820 0.188 0.000 2.015 115 A HA 0.345 4.625 4.320 -0.067 0.000 0.219 115 A C 0.783 178.492 177.584 0.207 0.000 1.163 115 A CA 1.656 53.773 52.037 0.133 0.000 0.646 115 A CB -0.554 18.506 19.000 0.099 0.000 0.806 115 A HN 0.764 nan 8.150 nan 0.000 0.448 116 A N -1.840 121.153 122.820 0.290 0.000 2.540 116 A HA 0.663 4.942 4.320 -0.067 0.000 0.291 116 A C -1.065 176.773 177.584 0.423 0.000 1.083 116 A CA -0.207 52.066 52.037 0.393 0.000 0.650 116 A CB 0.677 19.933 19.000 0.426 0.000 1.292 116 A HN 0.217 nan 8.150 nan 0.000 0.435 117 E N -0.071 120.398 120.200 0.448 0.000 2.291 117 E HA 0.498 4.808 4.350 -0.067 0.000 0.276 117 E C -2.023 174.680 176.600 0.172 0.000 0.896 117 E CA -0.643 55.933 56.400 0.293 0.000 0.774 117 E CB 1.770 31.615 29.700 0.242 0.000 1.227 117 E HN 0.785 nan 8.360 nan 0.000 0.413 118 L N 4.564 125.819 121.223 0.053 0.000 2.289 118 L HA 0.427 4.726 4.340 -0.067 0.000 0.285 118 L C -1.457 175.325 176.870 -0.146 0.000 1.049 118 L CA -0.042 54.630 54.840 -0.280 0.000 0.804 118 L CB 0.942 42.825 42.059 -0.294 0.000 1.195 118 L HN 0.625 nan 8.230 nan 0.000 0.428 119 H N 5.578 124.469 119.070 -0.298 0.000 2.708 119 H HA 0.454 4.969 4.556 -0.068 0.000 0.320 119 H C -1.052 174.142 175.328 -0.223 0.000 0.991 119 H CA -0.830 55.102 56.048 -0.193 0.000 1.243 119 H CB 1.369 31.011 29.762 -0.199 0.000 1.446 119 H HN 0.504 nan 8.280 nan 0.000 0.502 120 L N 4.677 125.922 121.223 0.038 0.000 2.262 120 L HA 0.256 4.556 4.340 -0.067 0.000 0.288 120 L C -0.385 176.438 176.870 -0.079 0.000 1.035 120 L CA -0.708 54.130 54.840 -0.002 0.000 0.820 120 L CB 1.116 43.224 42.059 0.081 0.000 1.204 120 L HN 0.361 nan 8.230 nan 0.000 0.424 121 V N 2.924 122.764 119.914 -0.123 0.000 2.432 121 V HA 0.334 4.414 4.120 -0.067 0.000 0.275 121 V C -0.454 175.532 176.094 -0.179 0.000 1.043 121 V CA -0.585 61.698 62.300 -0.028 0.000 0.925 121 V CB 0.766 32.690 31.823 0.168 0.000 0.985 121 V HN 0.633 nan 8.190 nan 0.000 0.466 122 H N 3.283 122.438 119.070 0.142 0.000 2.768 122 H HA 0.623 5.140 4.556 -0.064 0.000 0.371 122 H C -0.759 174.772 175.328 0.338 0.000 1.151 122 H CA -0.731 55.416 56.048 0.165 0.000 1.165 122 H CB 1.492 31.302 29.762 0.080 0.000 1.722 122 H HN 0.785 nan 8.280 nan 0.000 0.543 123 W N 1.097 122.605 121.300 0.346 0.000 2.689 123 W HA 0.437 5.056 4.660 -0.068 0.000 0.340 123 W C -0.600 175.903 176.519 -0.027 0.000 1.060 123 W CA -0.913 56.553 57.345 0.202 0.000 1.218 123 W CB 0.901 30.464 29.460 0.172 0.000 1.410 123 W HN 0.457 nan 8.180 nan 0.000 0.528 124 N N 3.151 121.808 118.700 -0.072 0.000 2.427 124 N HA -0.014 4.686 4.740 -0.067 0.000 0.269 124 N C 0.636 176.049 175.510 -0.162 0.000 1.235 124 N CA 0.553 53.202 53.050 -0.669 0.000 0.934 124 N CB 0.814 38.961 38.487 -0.568 0.000 1.121 124 N HN 0.535 nan 8.380 nan 0.000 0.480 128 Y N 1.829 122.165 120.300 0.061 0.000 2.468 128 Y HA 0.280 4.789 4.550 -0.067 0.000 0.268 128 Y C 1.722 177.645 175.900 0.039 0.000 1.177 128 Y CA 0.224 58.346 58.100 0.037 0.000 1.265 128 Y CB 1.360 39.821 38.460 0.000 0.000 1.103 128 Y HN 0.474 nan 8.280 nan 0.000 0.522 129 G N 1.030 109.960 108.800 0.217 0.000 2.990 129 G HA2 -0.355 3.565 3.960 -0.067 0.000 0.225 129 G HA3 -0.355 3.565 3.960 -0.067 0.000 0.225 129 G C -0.102 174.783 174.900 -0.024 0.000 1.304 129 G CA 0.754 45.937 45.100 0.138 0.000 0.816 129 G HN 0.478 nan 8.290 nan 0.000 0.528 130 D N -1.928 118.261 120.400 -0.352 0.000 2.713 130 D HA 0.489 5.089 4.640 -0.067 0.000 0.306 130 D C 0.580 176.304 176.300 -0.961 0.000 1.299 130 D CA -0.128 53.235 54.000 -1.061 0.000 0.823 130 D CB -0.202 40.288 40.800 -0.516 0.000 1.353 130 D HN 0.366 nan 8.370 nan 0.000 0.447 131 F N 0.973 120.151 119.950 -1.286 0.000 2.126 131 F HA 0.039 4.529 4.527 -0.060 0.000 0.299 131 F C 2.216 177.829 175.800 -0.312 0.000 1.096 131 F CA 2.774 60.354 58.000 -0.700 0.000 1.255 131 F CB -0.442 38.239 39.000 -0.533 0.000 0.997 131 F HN 0.523 nan 8.300 nan 0.000 0.479 132 G N -0.293 108.455 108.800 -0.087 0.000 2.440 132 G HA2 -0.370 3.550 3.960 -0.067 0.000 0.218 132 G HA3 -0.370 3.550 3.960 -0.067 0.000 0.218 132 G C 1.606 176.404 174.900 -0.171 0.000 1.154 132 G CA 1.200 46.256 45.100 -0.073 0.000 0.767 132 G HN 0.337 nan 8.290 nan 0.000 0.552 133 K N 1.073 121.368 120.400 -0.175 0.000 2.155 133 K HA 0.282 4.562 4.320 -0.067 0.000 0.203 133 K C 2.609 179.056 176.600 -0.255 0.000 1.052 133 K CA 1.334 57.526 56.287 -0.160 0.000 0.948 133 K CB -0.576 31.881 32.500 -0.072 0.000 0.728 133 K HN 0.157 nan 8.250 nan 0.000 0.448 134 A N 0.505 123.175 122.820 -0.249 0.000 1.933 134 A HA -0.096 4.184 4.320 -0.067 0.000 0.218 134 A C 1.825 179.189 177.584 -0.368 0.000 1.175 134 A CA 1.718 53.602 52.037 -0.255 0.000 0.628 134 A CB -0.879 18.078 19.000 -0.073 0.000 0.814 134 A HN 0.287 nan 8.150 nan 0.000 0.444 135 V N -2.827 116.823 119.914 -0.440 0.000 3.570 135 V HA 0.082 4.162 4.120 -0.067 0.000 0.293 135 V C 0.788 176.740 176.094 -0.236 0.000 1.237 135 V CA 1.074 63.159 62.300 -0.358 0.000 1.226 135 V CB -1.033 30.549 31.823 -0.402 0.000 1.028 135 V HN 0.597 nan 8.190 nan 0.000 0.430 136 Q N -0.113 119.529 119.800 -0.262 0.000 2.139 136 Q HA 0.328 4.628 4.340 -0.067 0.000 0.219 136 Q C -0.378 175.468 176.000 -0.256 0.000 0.805 136 Q CA -0.126 55.552 55.803 -0.209 0.000 1.024 136 Q CB 0.886 29.514 28.738 -0.184 0.000 1.163 136 Q HN 0.670 nan 8.270 nan 0.000 0.485 137 Q N 0.462 120.066 119.800 -0.326 0.000 2.394 137 Q HA 0.266 4.565 4.340 -0.067 0.000 0.273 137 Q C -2.107 173.795 176.000 -0.163 0.000 1.089 137 Q CA -2.104 53.492 55.803 -0.344 0.000 0.812 137 Q CB 1.649 29.908 28.738 -0.799 0.000 1.353 137 Q HN -0.106 nan 8.270 nan 0.000 0.438 138 P HA -0.117 nan 4.420 nan 0.000 0.226 138 P C 0.003 177.322 177.300 0.032 0.000 1.153 138 P CA 1.218 64.312 63.100 -0.011 0.000 0.777 138 P CB 0.396 32.102 31.700 0.010 0.000 0.794 139 D N -1.546 118.901 120.400 0.078 0.000 2.804 139 D HA 0.157 4.757 4.640 -0.067 0.000 0.308 139 D C 1.447 177.914 176.300 0.279 0.000 1.371 139 D CA -0.581 53.525 54.000 0.176 0.000 0.823 139 D CB -0.857 40.068 40.800 0.209 0.000 1.126 139 D HN -0.014 nan 8.370 nan 0.000 0.467 140 G N 0.124 109.005 108.800 0.136 0.000 2.464 140 G HA2 0.178 4.098 3.960 -0.067 0.000 0.217 140 G HA3 0.178 4.098 3.960 -0.067 0.000 0.217 140 G C 0.588 175.620 174.900 0.221 0.000 1.138 140 G CA 0.310 45.495 45.100 0.141 0.000 0.793 140 G HN 0.301 nan 8.290 nan 0.000 0.539 141 L N -0.593 120.754 121.223 0.207 0.000 2.333 141 L HA 0.773 5.073 4.340 -0.067 0.000 0.263 141 L C -0.715 176.212 176.870 0.095 0.000 1.014 141 L CA -1.215 53.758 54.840 0.221 0.000 0.820 141 L CB 2.513 44.594 42.059 0.038 0.000 1.352 141 L HN -0.012 nan 8.230 nan 0.000 0.421 142 A N 1.536 124.352 122.820 -0.006 0.000 2.375 142 A HA 0.753 5.033 4.320 -0.067 0.000 0.295 142 A C -1.249 176.182 177.584 -0.254 0.000 1.066 142 A CA -0.435 51.378 52.037 -0.374 0.000 0.722 142 A CB 1.640 20.141 19.000 -0.832 0.000 1.206 142 A HN 0.328 nan 8.150 nan 0.000 0.435 143 V N 3.221 122.807 119.914 -0.547 0.000 2.448 143 V HA 0.412 4.491 4.120 -0.067 0.000 0.295 143 V C -0.546 175.327 176.094 -0.369 0.000 1.025 143 V CA -0.538 61.450 62.300 -0.521 0.000 0.859 143 V CB 1.435 32.545 31.823 -1.188 0.000 0.988 143 V HN 0.818 nan 8.190 nan 0.000 0.431 144 L N 5.283 126.461 121.223 -0.075 0.000 2.260 144 L HA 0.784 5.084 4.340 -0.067 0.000 0.289 144 L C 0.560 177.479 176.870 0.081 0.000 1.057 144 L CA 0.395 55.221 54.840 -0.024 0.000 0.811 144 L CB 0.698 42.776 42.059 0.032 0.000 1.184 144 L HN 0.703 nan 8.230 nan 0.000 0.429 145 G N 6.325 115.203 108.800 0.130 0.000 2.356 145 G HA2 0.646 4.566 3.960 -0.067 0.000 0.322 145 G HA3 0.646 4.566 3.960 -0.067 0.000 0.322 145 G C -0.926 173.929 174.900 -0.075 0.000 1.125 145 G CA -0.459 44.758 45.100 0.196 0.000 0.885 145 G HN 0.601 nan 8.290 nan 0.000 0.467 146 I N 1.423 121.929 120.570 -0.107 0.000 2.499 146 I HA 0.307 4.437 4.170 -0.067 0.000 0.288 146 I C -0.679 175.338 176.117 -0.166 0.000 1.048 146 I CA -0.623 60.579 61.300 -0.164 0.000 1.062 146 I CB 2.141 40.117 38.000 -0.039 0.000 1.238 146 I HN 0.332 nan 8.210 nan 0.000 0.426 147 F N 5.597 125.507 119.950 -0.066 0.000 2.418 147 F HA 0.376 4.863 4.527 -0.068 0.000 0.341 147 F C -0.080 175.660 175.800 -0.099 0.000 1.120 147 F CA -0.526 57.348 58.000 -0.210 0.000 1.232 147 F CB 0.769 39.245 39.000 -0.873 0.000 1.175 147 F HN 0.175 nan 8.300 nan 0.000 0.569 148 L N 3.147 124.515 121.223 0.241 0.000 2.341 148 L HA 0.419 4.719 4.340 -0.067 0.000 0.278 148 L C -0.464 176.554 176.870 0.246 0.000 1.005 148 L CA -0.641 54.324 54.840 0.208 0.000 0.818 148 L CB 1.830 44.014 42.059 0.208 0.000 1.259 148 L HN 0.551 nan 8.230 nan 0.000 0.418 149 K N 1.847 122.369 120.400 0.203 0.000 2.340 149 K HA 0.827 5.107 4.320 -0.067 0.000 0.244 149 K C -1.259 175.395 176.600 0.090 0.000 0.973 149 K CA -0.933 55.476 56.287 0.203 0.000 0.828 149 K CB 2.091 34.736 32.500 0.241 0.000 1.226 149 K HN 0.159 nan 8.250 nan 0.000 0.437 150 V N 1.728 121.674 119.914 0.053 0.000 2.406 150 V HA 0.521 4.601 4.120 -0.067 0.000 0.272 150 V C 0.437 176.538 176.094 0.012 0.000 1.043 150 V CA 0.559 62.865 62.300 0.010 0.000 0.915 150 V CB 0.336 32.154 31.823 -0.007 0.000 0.988 150 V HN 1.107 nan 8.190 nan 0.000 0.466 151 G N 3.682 112.485 108.800 0.004 0.000 3.074 151 G HA2 0.256 4.176 3.960 -0.067 0.000 0.127 151 G HA3 0.256 4.176 3.960 -0.067 0.000 0.127 151 G C -0.037 174.863 174.900 0.000 0.000 1.216 151 G CA 0.293 45.397 45.100 0.007 0.000 1.390 151 G HN 0.810 nan 8.290 nan 0.000 0.676 152 S N 0.602 116.307 115.700 0.007 0.000 2.585 152 S HA 0.646 5.075 4.470 -0.067 0.000 0.273 152 S C 0.556 175.157 174.600 0.003 0.000 1.339 152 S CA 0.483 58.686 58.200 0.005 0.000 1.028 152 S CB 1.280 64.487 63.200 0.011 0.000 0.906 152 S HN 1.752 nan 8.310 nan 0.000 0.528 153 A N 1.322 124.142 122.820 0.000 0.000 2.386 153 A HA 0.505 4.784 4.320 -0.067 0.000 0.248 153 A C 0.257 177.851 177.584 0.017 0.000 1.082 153 A CA -0.486 51.550 52.037 -0.001 0.000 0.789 153 A CB 0.029 19.028 19.000 -0.001 0.000 1.025 153 A HN 0.785 nan 8.150 nan 0.000 0.490 154 K N 2.339 122.755 120.400 0.027 0.000 2.292 154 K HA 0.451 4.731 4.320 -0.067 0.000 0.270 154 K C -2.304 174.340 176.600 0.074 0.000 1.062 154 K CA -2.261 54.059 56.287 0.056 0.000 0.916 154 K CB 1.035 33.581 32.500 0.077 0.000 1.166 154 K HN 0.275 nan 8.250 nan 0.000 0.458 155 P HA -0.139 nan 4.420 nan 0.000 0.216 155 P C 0.893 178.262 177.300 0.115 0.000 1.153 155 P CA 1.266 64.410 63.100 0.074 0.000 0.858 155 P CB 0.258 31.989 31.700 0.052 0.000 0.789 156 G N -0.842 108.034 108.800 0.126 0.000 2.559 156 G HA2 -0.188 3.731 3.960 -0.067 0.000 0.216 156 G HA3 -0.188 3.731 3.960 -0.067 0.000 0.216 156 G C 1.290 176.405 174.900 0.360 0.000 1.126 156 G CA 0.219 45.426 45.100 0.178 0.000 0.778 156 G HN 0.250 nan 8.290 nan 0.000 0.543 157 L N -0.486 120.919 121.223 0.303 0.000 2.416 157 L HA 0.312 4.612 4.340 -0.067 0.000 0.216 157 L C 2.476 179.511 176.870 0.275 0.000 1.098 157 L CA 0.958 56.008 54.840 0.350 0.000 0.840 157 L CB 0.024 42.227 42.059 0.240 0.000 0.981 157 L HN 0.144 nan 8.230 nan 0.000 0.462 158 Q N 0.458 120.382 119.800 0.206 0.000 2.152 158 Q HA -0.248 4.052 4.340 -0.067 0.000 0.206 158 Q C 2.077 178.182 176.000 0.176 0.000 0.985 158 Q CA 1.929 57.820 55.803 0.147 0.000 0.863 158 Q CB -0.120 28.682 28.738 0.106 0.000 0.904 158 Q HN 0.473 nan 8.270 nan 0.000 0.422 159 K N -1.057 119.510 120.400 0.278 0.000 2.147 159 K HA -0.105 4.175 4.320 -0.067 0.000 0.205 159 K C 1.941 178.739 176.600 0.330 0.000 1.049 159 K CA 1.358 57.836 56.287 0.319 0.000 0.936 159 K CB -0.044 32.713 32.500 0.428 0.000 0.722 159 K HN 0.091 nan 8.250 nan 0.000 0.446 160 V N 0.738 120.800 119.914 0.246 0.000 2.323 160 V HA -0.197 3.883 4.120 -0.067 0.000 0.244 160 V C 2.253 178.236 176.094 -0.185 0.000 1.041 160 V CA 1.318 63.577 62.300 -0.069 0.000 1.025 160 V CB -0.241 31.576 31.823 -0.010 0.000 0.656 160 V HN 0.055 nan 8.190 nan 0.000 0.451 161 V N 0.414 120.311 119.914 -0.028 0.000 2.287 161 V HA -0.284 3.796 4.120 -0.067 0.000 0.248 161 V C 2.190 178.229 176.094 -0.091 0.000 1.053 161 V CA 2.277 64.548 62.300 -0.050 0.000 1.027 161 V CB -0.709 31.128 31.823 0.024 0.000 0.646 161 V HN 0.579 nan 8.190 nan 0.000 0.447 162 D N -0.709 119.674 120.400 -0.029 0.000 2.310 162 D HA -0.080 4.520 4.640 -0.067 0.000 0.212 162 D C 1.843 178.109 176.300 -0.056 0.000 0.965 162 D CA 0.934 54.919 54.000 -0.025 0.000 0.879 162 D CB 0.246 41.061 40.800 0.025 0.000 0.921 162 D HN 0.396 nan 8.370 nan 0.000 0.510 163 V N 0.526 120.376 119.914 -0.107 0.000 3.506 163 V HA 0.020 4.100 4.120 -0.067 0.000 0.263 163 V C 2.032 177.971 176.094 -0.258 0.000 1.203 163 V CA 0.268 62.481 62.300 -0.146 0.000 1.133 163 V CB -0.094 31.638 31.823 -0.150 0.000 0.802 163 V HN 0.107 nan 8.190 nan 0.000 0.459 164 L N 1.029 122.053 121.223 -0.332 0.000 2.187 164 L HA -0.151 4.149 4.340 -0.067 0.000 0.213 164 L C 2.405 179.138 176.870 -0.228 0.000 1.100 164 L CA 1.962 56.573 54.840 -0.382 0.000 0.765 164 L CB -0.794 41.002 42.059 -0.438 0.000 0.904 164 L HN 0.556 nan 8.230 nan 0.000 0.437 165 D N -0.414 119.892 120.400 -0.157 0.000 2.264 165 D HA -0.173 4.427 4.640 -0.067 0.000 0.208 165 D C 1.891 178.135 176.300 -0.093 0.000 0.966 165 D CA 1.488 55.426 54.000 -0.103 0.000 0.864 165 D CB -0.082 40.674 40.800 -0.072 0.000 0.933 165 D HN 0.425 nan 8.370 nan 0.000 0.499 166 S N 0.523 116.158 115.700 -0.108 0.000 2.558 166 S HA 0.051 4.481 4.470 -0.067 0.000 0.217 166 S C 1.678 176.218 174.600 -0.099 0.000 0.975 166 S CA -0.242 57.905 58.200 -0.088 0.000 0.912 166 S CB -0.664 62.490 63.200 -0.076 0.000 0.776 166 S HN 0.552 nan 8.310 nan 0.000 0.526 167 I N -2.179 118.311 120.570 -0.133 0.000 3.083 167 I HA 0.499 4.629 4.170 -0.067 0.000 0.336 167 I C 1.012 177.067 176.117 -0.103 0.000 1.497 167 I CA -0.759 60.468 61.300 -0.122 0.000 0.936 167 I CB 0.458 38.360 38.000 -0.164 0.000 1.671 167 I HN -0.046 nan 8.210 nan 0.000 0.535 168 K N 1.856 122.206 120.400 -0.083 0.000 2.063 168 K HA -0.081 4.198 4.320 -0.067 0.000 0.208 168 K C 0.810 177.389 176.600 -0.034 0.000 1.048 168 K CA 2.018 58.269 56.287 -0.061 0.000 0.928 168 K CB 0.043 32.515 32.500 -0.047 0.000 0.713 168 K HN 0.705 nan 8.250 nan 0.000 0.442 169 T N -1.402 113.134 114.554 -0.029 0.000 2.952 169 T HA 0.232 4.542 4.350 -0.067 0.000 0.286 169 T C -0.553 174.136 174.700 -0.018 0.000 1.024 169 T CA -1.102 60.989 62.100 -0.014 0.000 1.029 169 T CB 1.830 70.691 68.868 -0.012 0.000 1.094 169 T HN 0.104 nan 8.240 nan 0.000 0.515 170 K N 0.168 120.561 120.400 -0.013 0.000 2.511 170 K HA 0.295 4.574 4.320 -0.067 0.000 0.280 170 K C 1.395 177.966 176.600 -0.047 0.000 1.008 170 K CA 1.265 57.530 56.287 -0.037 0.000 1.050 170 K CB -0.654 31.813 32.500 -0.055 0.000 0.889 170 K HN 1.109 nan 8.250 nan 0.000 0.484 171 G N 3.227 111.996 108.800 -0.053 0.000 2.234 171 G HA2 -0.250 3.670 3.960 -0.067 0.000 0.235 171 G HA3 -0.250 3.670 3.960 -0.067 0.000 0.235 171 G C -0.271 174.604 174.900 -0.043 0.000 0.997 171 G CA 0.014 45.084 45.100 -0.050 0.000 0.623 171 G HN 0.598 nan 8.290 nan 0.000 0.514 172 K N 1.336 121.710 120.400 -0.043 0.000 2.218 172 K HA 0.563 4.842 4.320 -0.067 0.000 0.276 172 K C 0.334 176.901 176.600 -0.056 0.000 1.022 172 K CA 0.543 56.802 56.287 -0.047 0.000 0.946 172 K CB 1.337 33.808 32.500 -0.050 0.000 1.000 172 K HN 0.553 nan 8.250 nan 0.000 0.468 173 S N 0.174 115.840 115.700 -0.057 0.000 2.627 173 S HA 0.847 5.277 4.470 -0.067 0.000 0.283 173 S C -1.357 173.206 174.600 -0.062 0.000 1.127 173 S CA -0.980 57.180 58.200 -0.066 0.000 0.863 173 S CB 2.179 65.347 63.200 -0.053 0.000 1.121 173 S HN 0.663 nan 8.310 nan 0.000 0.479 174 A N 0.944 123.724 122.820 -0.067 0.000 2.574 174 A HA 0.658 4.938 4.320 -0.067 0.000 0.297 174 A C -1.356 176.230 177.584 0.004 0.000 1.062 174 A CA -0.837 51.178 52.037 -0.037 0.000 0.686 174 A CB 0.920 19.888 19.000 -0.052 0.000 1.285 174 A HN 0.809 nan 8.150 nan 0.000 0.403 175 D N 0.386 120.801 120.400 0.026 0.000 2.472 175 D HA 0.264 4.864 4.640 -0.067 0.000 0.237 175 D C -1.100 175.291 176.300 0.151 0.000 1.141 175 D CA 1.488 55.518 54.000 0.050 0.000 0.875 175 D CB 0.533 41.347 40.800 0.024 0.000 1.192 175 D HN 0.349 nan 8.370 nan 0.000 0.450 176 F N 1.675 121.569 119.950 -0.093 0.000 2.946 176 F HA 0.071 4.565 4.527 -0.055 0.000 0.375 176 F C -0.187 175.562 175.800 -0.085 0.000 1.320 176 F CA -0.552 57.389 58.000 -0.098 0.000 1.181 176 F CB 0.493 39.396 39.000 -0.162 0.000 2.051 176 F HN 0.109 nan 8.300 nan 0.000 0.622 177 T N -1.131 113.307 114.554 -0.193 0.000 2.927 177 T HA 0.384 4.694 4.350 -0.067 0.000 0.281 177 T C 0.451 175.026 174.700 -0.209 0.000 0.998 177 T CA -0.178 61.821 62.100 -0.167 0.000 1.019 177 T CB 1.376 70.193 68.868 -0.085 0.000 1.061 177 T HN 0.476 nan 8.240 nan 0.000 0.518 178 N N -1.444 117.187 118.700 -0.115 0.000 2.741 178 N HA -0.185 4.515 4.740 -0.067 0.000 0.251 178 N C -0.936 174.528 175.510 -0.077 0.000 1.112 178 N CA 0.603 53.607 53.050 -0.077 0.000 0.750 178 N CB -1.825 36.618 38.487 -0.074 0.000 1.119 178 N HN 0.651 nan 8.380 nan 0.000 0.561 179 F N 1.634 121.452 119.950 -0.221 0.000 2.420 179 F HA 0.315 4.807 4.527 -0.059 0.000 0.352 179 F C 0.301 176.178 175.800 0.127 0.000 1.108 179 F CA -0.990 56.939 58.000 -0.118 0.000 1.162 179 F CB 0.698 39.601 39.000 -0.161 0.000 1.118 179 F HN -0.045 nan 8.300 nan 0.000 0.510 180 D N 8.755 128.720 120.400 -0.725 0.000 2.396 180 D HA 0.242 4.842 4.640 -0.067 0.000 0.225 180 D C -1.719 174.272 176.300 -0.514 0.000 1.121 180 D CA -2.362 51.399 54.000 -0.397 0.000 0.853 180 D CB 1.565 42.216 40.800 -0.247 0.000 1.043 180 D HN 0.316 nan 8.370 nan 0.000 0.500 181 P HA -0.071 nan 4.420 nan 0.000 0.230 181 P C 1.021 178.383 177.300 0.104 0.000 1.158 181 P CA 0.335 63.491 63.100 0.092 0.000 0.769 181 P CB 0.444 32.172 31.700 0.047 0.000 0.807 182 R N -0.122 120.435 120.500 0.096 0.000 2.193 182 R HA -0.014 4.286 4.340 -0.067 0.000 0.229 182 R C 2.418 178.740 176.300 0.037 0.000 1.110 182 R CA 1.268 57.431 56.100 0.104 0.000 0.988 182 R CB -0.940 29.398 30.300 0.063 0.000 0.871 182 R HN 0.237 nan 8.270 nan 0.000 0.458 183 G N 0.150 108.941 108.800 -0.015 0.000 2.776 183 G HA2 -0.068 3.852 3.960 -0.067 0.000 0.209 183 G HA3 -0.068 3.852 3.960 -0.067 0.000 0.209 183 G C 1.060 176.007 174.900 0.078 0.000 1.145 183 G CA 0.094 45.199 45.100 0.010 0.000 0.791 183 G HN 0.176 nan 8.290 nan 0.000 0.530 184 L N -0.028 121.250 121.223 0.091 0.000 2.766 184 L HA 0.402 4.702 4.340 -0.067 0.000 0.242 184 L C 0.202 177.114 176.870 0.070 0.000 1.136 184 L CA -0.154 54.752 54.840 0.111 0.000 0.933 184 L CB 0.270 42.384 42.059 0.092 0.000 1.241 184 L HN 0.041 nan 8.230 nan 0.000 0.522 185 L N 1.996 123.251 121.223 0.052 0.000 2.312 185 L HA 0.410 4.710 4.340 -0.067 0.000 0.281 185 L C -1.847 175.032 176.870 0.014 0.000 1.070 185 L CA -1.798 53.057 54.840 0.024 0.000 0.805 185 L CB 0.747 42.808 42.059 0.003 0.000 1.174 185 L HN -0.136 nan 8.230 nan 0.000 0.434 186 P HA 0.128 nan 4.420 nan 0.000 0.275 186 P C 0.006 177.296 177.300 -0.017 0.000 1.266 186 P CA -0.405 62.696 63.100 0.001 0.000 0.793 186 P CB 1.095 32.794 31.700 -0.001 0.000 1.074 187 E N -0.540 119.648 120.200 -0.020 0.000 2.051 187 E HA -0.073 4.237 4.350 -0.067 0.000 0.192 187 E C 0.921 177.494 176.600 -0.044 0.000 0.991 187 E CA 1.037 57.420 56.400 -0.029 0.000 0.799 187 E CB -0.204 29.479 29.700 -0.028 0.000 0.748 187 E HN 0.343 nan 8.360 nan 0.000 0.449 188 S N -0.205 115.460 115.700 -0.058 0.000 2.585 188 S HA 0.232 4.662 4.470 -0.067 0.000 0.277 188 S C 0.440 174.996 174.600 -0.073 0.000 1.241 188 S CA -0.536 57.616 58.200 -0.080 0.000 1.041 188 S CB 0.692 63.818 63.200 -0.124 0.000 0.987 188 S HN 0.151 nan 8.310 nan 0.000 0.512 189 L N 2.598 123.786 121.223 -0.057 0.000 2.769 189 L HA 0.293 4.593 4.340 -0.067 0.000 0.240 189 L C -0.173 176.726 176.870 0.048 0.000 1.163 189 L CA -0.259 54.577 54.840 -0.006 0.000 0.962 189 L CB -0.018 42.044 42.059 0.006 0.000 1.258 189 L HN 0.542 nan 8.230 nan 0.000 0.513 190 D N 1.257 121.591 120.400 -0.110 0.000 2.488 190 D HA 0.164 4.764 4.640 -0.067 0.000 0.238 190 D C -0.434 175.756 176.300 -0.182 0.000 1.138 190 D CA 0.859 54.709 54.000 -0.249 0.000 0.873 190 D CB 0.530 40.936 40.800 -0.656 0.000 1.183 190 D HN 0.129 nan 8.370 nan 0.000 0.458 191 Y N -1.039 119.190 120.300 -0.119 0.000 2.670 191 Y HA 0.634 5.144 4.550 -0.066 0.000 0.334 191 Y C -1.604 174.251 175.900 -0.075 0.000 1.185 191 Y CA -1.461 56.558 58.100 -0.135 0.000 1.053 191 Y CB 1.006 39.446 38.460 -0.033 0.000 1.298 191 Y HN 0.234 nan 8.280 nan 0.000 0.459 192 W N 0.765 122.346 121.300 0.470 0.000 2.689 192 W HA 0.642 5.261 4.660 -0.068 0.000 0.340 192 W C -0.808 175.978 176.519 0.444 0.000 1.060 192 W CA -0.746 56.808 57.345 0.348 0.000 1.218 192 W CB 2.355 31.981 29.460 0.275 0.000 1.410 192 W HN 0.739 nan 8.180 nan 0.000 0.528 193 T N 2.354 117.269 114.554 0.601 0.000 2.916 193 T HA 0.693 5.003 4.350 -0.067 0.000 0.305 193 T C -1.701 173.256 174.700 0.428 0.000 1.119 193 T CA -0.221 62.142 62.100 0.437 0.000 1.008 193 T CB 1.499 70.562 68.868 0.326 0.000 1.129 193 T HN 0.353 nan 8.240 nan 0.000 0.480 194 Y N 1.568 122.001 120.300 0.221 0.000 2.641 194 Y HA 0.733 5.242 4.550 -0.068 0.000 0.333 194 Y C -3.269 172.759 175.900 0.213 0.000 1.174 194 Y CA -2.291 55.919 58.100 0.183 0.000 1.057 194 Y CB 0.759 39.316 38.460 0.162 0.000 1.322 194 Y HN 0.411 nan 8.280 nan 0.000 0.457 195 P HA 0.480 nan 4.420 nan 0.000 0.287 195 P C -0.488 176.894 177.300 0.137 0.000 1.281 195 P CA 0.435 63.566 63.100 0.052 0.000 0.781 195 P CB 1.879 33.645 31.700 0.110 0.000 0.903 196 G N 1.872 110.751 108.800 0.132 0.000 3.003 196 G HA2 0.660 4.580 3.960 -0.067 0.000 0.243 196 G HA3 0.660 4.580 3.960 -0.067 0.000 0.243 196 G C -0.887 174.196 174.900 0.306 0.000 1.176 196 G CA -0.360 44.938 45.100 0.330 0.000 0.812 196 G HN 0.645 nan 8.290 nan 0.000 0.584 197 S N -1.574 114.381 115.700 0.424 0.000 2.720 197 S HA 0.715 5.145 4.470 -0.067 0.000 0.287 197 S C -0.616 174.224 174.600 0.399 0.000 1.168 197 S CA -0.777 57.601 58.200 0.296 0.000 0.832 197 S CB 0.946 64.256 63.200 0.183 0.000 1.166 197 S HN 0.599 nan 8.310 nan 0.000 0.493 198 L N 1.532 122.884 121.223 0.214 0.000 2.439 198 L HA 0.292 4.592 4.340 -0.067 0.000 0.269 198 L C 1.673 178.664 176.870 0.202 0.000 1.179 198 L CA 0.006 54.972 54.840 0.211 0.000 0.828 198 L CB 0.805 42.900 42.059 0.060 0.000 1.106 198 L HN 1.094 nan 8.230 nan 0.000 0.467 199 T N -3.356 111.360 114.554 0.270 0.000 3.107 199 T HA 0.066 4.376 4.350 -0.067 0.000 0.249 199 T C 0.529 175.321 174.700 0.152 0.000 1.096 199 T CA 0.138 62.369 62.100 0.218 0.000 1.012 199 T CB -0.290 68.715 68.868 0.229 0.000 0.977 199 T HN 0.741 nan 8.240 nan 0.000 0.527 200 T N -1.334 113.152 114.554 -0.112 0.000 2.906 200 T HA 0.641 4.951 4.350 -0.067 0.000 0.295 200 T C -3.413 170.637 174.700 -1.084 0.000 1.075 200 T CA -2.399 59.273 62.100 -0.713 0.000 1.005 200 T CB 1.813 70.376 68.868 -0.509 0.000 1.136 200 T HN -0.242 nan 8.240 nan 0.000 0.498 201 P HA 0.139 nan 4.420 nan 0.000 0.266 201 P C -1.676 174.923 177.300 -1.168 0.000 1.193 201 P CA -1.053 60.880 63.100 -1.945 0.000 0.770 201 P CB 0.118 30.027 31.700 -2.986 0.000 0.836 202 P HA 0.037 nan 4.420 nan 0.000 0.247 202 P C 0.178 177.196 177.300 -0.469 0.000 1.225 202 P CA 0.346 62.979 63.100 -0.779 0.000 0.768 202 P CB -0.133 31.421 31.700 -0.244 0.000 1.020 203 L N -2.687 118.283 121.223 -0.422 0.000 3.843 203 L HA -0.206 4.094 4.340 -0.067 0.000 0.411 203 L C 0.353 177.191 176.870 -0.054 0.000 1.205 203 L CA 0.054 54.784 54.840 -0.183 0.000 0.945 203 L CB -2.311 39.663 42.059 -0.141 0.000 1.929 203 L HN 0.089 nan 8.230 nan 0.000 0.934 204 L N 0.820 122.010 121.223 -0.056 0.000 2.490 204 L HA 0.012 4.312 4.340 -0.067 0.000 0.274 204 L C 1.239 178.119 176.870 0.017 0.000 1.201 204 L CA 0.442 55.270 54.840 -0.019 0.000 0.869 204 L CB 0.172 42.205 42.059 -0.042 0.000 1.123 204 L HN 0.171 nan 8.230 nan 0.000 0.484 205 E N 2.863 123.078 120.200 0.025 0.000 2.028 205 E HA 0.125 4.434 4.350 -0.067 0.000 0.275 205 E C -0.231 176.382 176.600 0.022 0.000 1.171 205 E CA -0.241 56.189 56.400 0.050 0.000 1.186 205 E CB 0.126 29.861 29.700 0.059 0.000 1.256 205 E HN 0.628 nan 8.360 nan 0.000 0.474 206 C N 0.995 120.297 119.300 0.004 0.000 3.512 206 C HA 0.224 4.644 4.460 -0.067 0.000 0.276 206 C C 0.479 175.452 174.990 -0.028 0.000 1.592 206 C CA -0.541 58.462 59.018 -0.026 0.000 1.803 206 C CB -0.365 27.327 27.740 -0.080 0.000 2.996 206 C HN 0.268 nan 8.230 nan 0.000 0.590 207 V N 1.552 121.443 119.914 -0.039 0.000 2.435 207 V HA 0.422 4.502 4.120 -0.067 0.000 0.290 207 V C 0.162 176.130 176.094 -0.209 0.000 1.030 207 V CA 0.290 62.485 62.300 -0.176 0.000 0.881 207 V CB 1.697 33.314 31.823 -0.344 0.000 0.983 207 V HN 0.346 nan 8.190 nan 0.000 0.445 208 T N 4.551 118.933 114.554 -0.287 0.000 2.738 208 T HA 0.321 4.631 4.350 -0.067 0.000 0.298 208 T C -0.589 173.855 174.700 -0.427 0.000 0.962 208 T CA -0.058 61.880 62.100 -0.270 0.000 0.972 208 T CB 0.137 68.854 68.868 -0.251 0.000 0.928 208 T HN 0.570 nan 8.240 nan 0.000 0.474 209 W N 3.695 124.758 121.300 -0.396 0.000 2.315 209 W HA 0.580 5.197 4.660 -0.071 0.000 0.316 209 W C -0.014 176.348 176.519 -0.262 0.000 1.211 209 W CA -0.731 56.387 57.345 -0.379 0.000 1.201 209 W CB 0.598 29.693 29.460 -0.607 0.000 1.184 209 W HN 0.442 nan 8.180 nan 0.000 0.544 210 I N 4.667 125.236 120.570 -0.002 0.000 2.476 210 I HA 0.200 4.330 4.170 -0.067 0.000 0.281 210 I C -0.886 175.262 176.117 0.052 0.000 1.040 210 I CA -0.872 60.384 61.300 -0.074 0.000 1.094 210 I CB 0.971 38.739 38.000 -0.386 0.000 1.219 210 I HN -0.088 nan 8.210 nan 0.000 0.450 211 V N 6.914 126.945 119.914 0.196 0.000 2.347 211 V HA 0.371 4.451 4.120 -0.067 0.000 0.280 211 V C 0.385 176.615 176.094 0.227 0.000 1.021 211 V CA -0.598 61.787 62.300 0.142 0.000 0.847 211 V CB 1.620 33.505 31.823 0.104 0.000 0.990 211 V HN 0.497 nan 8.190 nan 0.000 0.444 212 L N 4.283 125.544 121.223 0.064 0.000 2.426 212 L HA 0.248 4.548 4.340 -0.067 0.000 0.271 212 L C 1.647 178.569 176.870 0.086 0.000 1.169 212 L CA 0.025 54.892 54.840 0.045 0.000 0.836 212 L CB 0.501 42.553 42.059 -0.013 0.000 1.112 212 L HN 0.708 nan 8.230 nan 0.000 0.465 213 K N 2.238 122.556 120.400 -0.136 0.000 2.103 213 K HA -0.068 4.212 4.320 -0.067 0.000 0.204 213 K C 0.694 177.321 176.600 0.045 0.000 1.052 213 K CA 0.752 56.937 56.287 -0.170 0.000 0.945 213 K CB 0.253 32.297 32.500 -0.760 0.000 0.722 213 K HN 0.620 nan 8.250 nan 0.000 0.443 214 E N 2.528 122.703 120.200 -0.041 0.000 2.223 214 E HA 0.134 4.444 4.350 -0.067 0.000 0.282 214 E C -2.361 174.269 176.600 0.049 0.000 1.046 214 E CA -2.506 53.896 56.400 0.002 0.000 0.857 214 E CB 0.946 30.619 29.700 -0.046 0.000 1.055 214 E HN 0.143 nan 8.360 nan 0.000 0.409 215 P HA 0.185 nan 4.420 nan 0.000 0.278 215 P C -0.309 177.031 177.300 0.067 0.000 1.258 215 P CA -0.380 62.755 63.100 0.059 0.000 0.811 215 P CB 0.924 32.637 31.700 0.022 0.000 1.063 216 I N -2.230 118.387 120.570 0.077 0.000 2.577 216 I HA 0.513 4.643 4.170 -0.067 0.000 0.305 216 I C -0.190 175.978 176.117 0.084 0.000 0.986 216 I CA -0.718 60.628 61.300 0.076 0.000 1.189 216 I CB 1.555 39.606 38.000 0.086 0.000 1.355 216 I HN 0.066 nan 8.210 nan 0.000 0.476 217 S N 3.867 119.606 115.700 0.065 0.000 2.508 217 S HA 0.660 5.090 4.470 -0.067 0.000 0.284 217 S C -0.198 174.422 174.600 0.033 0.000 1.192 217 S CA -0.672 57.560 58.200 0.054 0.000 1.070 217 S CB 1.644 64.870 63.200 0.042 0.000 1.004 217 S HN 0.636 nan 8.310 nan 0.000 0.493 218 V N 0.680 120.597 119.914 0.005 0.000 3.001 218 V HA 0.876 4.956 4.120 -0.067 0.000 0.314 218 V C 0.073 176.131 176.094 -0.060 0.000 1.099 218 V CA -1.129 61.146 62.300 -0.043 0.000 0.989 218 V CB 1.599 33.352 31.823 -0.116 0.000 1.040 218 V HN 0.846 nan 8.190 nan 0.000 0.434 219 S N 1.163 116.819 115.700 -0.073 0.000 2.632 219 S HA 0.292 4.722 4.470 -0.067 0.000 0.267 219 S C 1.372 175.915 174.600 -0.096 0.000 1.276 219 S CA 0.405 58.566 58.200 -0.065 0.000 0.998 219 S CB 1.268 64.439 63.200 -0.049 0.000 0.953 219 S HN 1.457 nan 8.310 nan 0.000 0.547 220 S N 0.753 116.412 115.700 -0.068 0.000 2.383 220 S HA -0.159 4.271 4.470 -0.067 0.000 0.229 220 S C 1.553 176.099 174.600 -0.090 0.000 1.030 220 S CA 1.772 59.929 58.200 -0.071 0.000 1.002 220 S CB -0.841 62.335 63.200 -0.040 0.000 0.829 220 S HN 0.794 nan 8.310 nan 0.000 0.467 221 E N 1.162 121.317 120.200 -0.076 0.000 2.110 221 E HA -0.117 4.193 4.350 -0.067 0.000 0.193 221 E C 2.368 178.900 176.600 -0.114 0.000 0.988 221 E CA 1.349 57.704 56.400 -0.074 0.000 0.804 221 E CB -0.275 29.395 29.700 -0.050 0.000 0.745 221 E HN 0.646 nan 8.360 nan 0.000 0.458 222 Q N -0.116 119.592 119.800 -0.154 0.000 2.050 222 Q HA -0.103 4.197 4.340 -0.067 0.000 0.202 222 Q C 2.345 178.077 176.000 -0.447 0.000 0.980 222 Q CA 1.410 57.072 55.803 -0.235 0.000 0.840 222 Q CB -0.255 28.342 28.738 -0.235 0.000 0.898 222 Q HN 0.215 nan 8.270 nan 0.000 0.424 223 V N 0.856 120.471 119.914 -0.498 0.000 2.548 223 V HA -0.174 3.906 4.120 -0.067 0.000 0.249 223 V C 1.941 177.839 176.094 -0.327 0.000 1.055 223 V CA 1.128 63.036 62.300 -0.654 0.000 1.065 223 V CB -0.218 31.348 31.823 -0.427 0.000 0.681 223 V HN 0.335 nan 8.190 nan 0.000 0.462 224 L N -0.386 120.731 121.223 -0.178 0.000 2.131 224 L HA -0.183 4.117 4.340 -0.067 0.000 0.210 224 L C 2.595 179.434 176.870 -0.053 0.000 1.092 224 L CA 1.767 56.562 54.840 -0.075 0.000 0.759 224 L CB -0.466 41.563 42.059 -0.050 0.000 0.903 224 L HN 0.299 nan 8.230 nan 0.000 0.435 225 K N -1.004 119.352 120.400 -0.074 0.000 2.155 225 K HA -0.097 4.183 4.320 -0.067 0.000 0.203 225 K C 2.028 178.634 176.600 0.010 0.000 1.052 225 K CA 0.874 57.143 56.287 -0.030 0.000 0.948 225 K CB -0.071 32.408 32.500 -0.035 0.000 0.728 225 K HN 0.071 nan 8.250 nan 0.000 0.448 226 F N 1.764 121.486 119.950 -0.380 0.000 2.134 226 F HA -0.116 4.379 4.527 -0.053 0.000 0.299 226 F C 1.964 177.574 175.800 -0.317 0.000 1.097 226 F CA 1.220 58.830 58.000 -0.651 0.000 1.264 226 F CB -0.434 37.773 39.000 -1.322 0.000 1.001 226 F HN -0.075 nan 8.300 nan 0.000 0.479 227 R N 0.058 120.602 120.500 0.073 0.000 2.339 227 R HA -0.069 4.231 4.340 -0.067 0.000 0.199 227 R C 1.607 177.985 176.300 0.131 0.000 1.018 227 R CA 0.520 56.758 56.100 0.232 0.000 1.036 227 R CB -0.217 30.196 30.300 0.190 0.000 0.899 227 R HN 0.284 nan 8.270 nan 0.000 0.473 228 K N 0.228 120.665 120.400 0.062 0.000 2.379 228 K HA 0.124 4.403 4.320 -0.067 0.000 0.194 228 K C 0.460 177.068 176.600 0.014 0.000 1.031 228 K CA 0.048 56.350 56.287 0.026 0.000 1.037 228 K CB 0.300 32.798 32.500 -0.004 0.000 0.824 228 K HN 0.074 nan 8.250 nan 0.000 0.516 229 L N 1.332 122.574 121.223 0.032 0.000 2.474 229 L HA 0.010 4.310 4.340 -0.067 0.000 0.259 229 L C 0.131 176.991 176.870 -0.016 0.000 1.232 229 L CA 0.182 55.032 54.840 0.016 0.000 0.821 229 L CB 0.247 42.360 42.059 0.090 0.000 1.108 229 L HN 0.150 nan 8.230 nan 0.000 0.495 230 N N -0.356 118.327 118.700 -0.028 0.000 2.269 230 N HA 0.288 4.988 4.740 -0.067 0.000 0.304 230 N C 0.080 175.585 175.510 -0.008 0.000 1.072 230 N CA -0.629 52.401 53.050 -0.033 0.000 0.802 230 N CB 1.723 40.218 38.487 0.014 0.000 1.348 230 N HN 0.416 nan 8.380 nan 0.000 0.484 231 F N 0.331 120.301 119.950 0.033 0.000 2.293 231 F HA -0.036 4.428 4.527 -0.105 0.000 0.297 231 F C 1.630 177.409 175.800 -0.036 0.000 1.089 231 F CA 0.035 58.030 58.000 -0.008 0.000 1.377 231 F CB 0.177 39.182 39.000 0.009 0.000 1.051 231 F HN 0.521 nan 8.300 nan 0.000 0.511 232 N N 1.178 119.989 118.700 0.185 0.000 2.424 232 N HA 0.153 4.853 4.740 -0.067 0.000 0.257 232 N C 0.187 175.721 175.510 0.041 0.000 1.250 232 N CA 0.184 53.289 53.050 0.091 0.000 0.946 232 N CB 0.689 39.224 38.487 0.079 0.000 1.175 232 N HN 0.039 nan 8.380 nan 0.000 0.477 233 G N -0.817 107.994 108.800 0.017 0.000 2.547 233 G HA2 0.145 4.065 3.960 -0.067 0.000 0.291 233 G HA3 0.145 4.065 3.960 -0.067 0.000 0.291 233 G C -0.486 174.414 174.900 0.000 0.000 1.211 233 G CA -0.603 44.495 45.100 -0.003 0.000 0.950 233 G HN 0.754 nan 8.290 nan 0.000 0.504 234 E N -0.758 119.437 120.200 -0.008 0.000 2.452 234 E HA 0.321 4.631 4.350 -0.067 0.000 0.261 234 E C 1.364 177.962 176.600 -0.003 0.000 0.987 234 E CA 0.959 57.355 56.400 -0.007 0.000 0.926 234 E CB 0.086 29.779 29.700 -0.013 0.000 0.934 234 E HN 1.059 nan 8.360 nan 0.000 0.452 235 G N 3.385 112.185 108.800 -0.000 0.000 2.179 235 G HA2 -0.293 3.627 3.960 -0.067 0.000 0.260 235 G HA3 -0.293 3.627 3.960 -0.067 0.000 0.260 235 G C -0.075 174.829 174.900 0.006 0.000 0.977 235 G CA 0.540 45.641 45.100 0.002 0.000 0.641 235 G HN 0.598 nan 8.290 nan 0.000 0.533 236 E N 0.658 120.865 120.200 0.011 0.000 2.232 236 E HA 0.497 4.806 4.350 -0.067 0.000 0.265 236 E C -2.483 174.131 176.600 0.023 0.000 1.001 236 E CA -2.211 54.199 56.400 0.017 0.000 0.870 236 E CB 0.964 30.676 29.700 0.021 0.000 1.175 236 E HN 0.082 nan 8.360 nan 0.000 0.407 237 P HA -0.084 nan 4.420 nan 0.000 0.264 237 P C -0.763 176.563 177.300 0.043 0.000 1.183 237 P CA 0.365 63.484 63.100 0.032 0.000 0.763 237 P CB 0.391 32.110 31.700 0.032 0.000 0.807 238 E N 2.643 122.869 120.200 0.042 0.000 2.324 238 E HA 0.022 4.332 4.350 -0.067 0.000 0.271 238 E C -0.528 176.116 176.600 0.073 0.000 1.028 238 E CA 0.017 56.448 56.400 0.051 0.000 0.890 238 E CB 0.289 30.012 29.700 0.038 0.000 1.004 238 E HN 0.372 nan 8.360 nan 0.000 0.431 239 E N 5.058 125.319 120.200 0.101 0.000 2.267 239 E HA 0.203 4.513 4.350 -0.067 0.000 0.248 239 E C -0.596 176.082 176.600 0.130 0.000 0.899 239 E CA -0.436 56.059 56.400 0.159 0.000 0.764 239 E CB 1.179 31.021 29.700 0.237 0.000 1.227 239 E HN 0.488 nan 8.360 nan 0.000 0.421 240 L N 2.994 124.261 121.223 0.075 0.000 2.540 240 L HA 0.069 4.369 4.340 -0.067 0.000 0.276 240 L C 0.709 177.429 176.870 -0.252 0.000 1.212 240 L CA 0.467 55.297 54.840 -0.017 0.000 0.893 240 L CB 0.164 42.248 42.059 0.042 0.000 1.138 240 L HN 0.537 nan 8.230 nan 0.000 0.491 241 M N 6.314 125.636 119.600 -0.463 0.000 2.557 241 M HA 0.330 4.770 4.480 -0.067 0.000 0.328 241 M C -0.746 175.306 176.300 -0.413 0.000 1.423 241 M CA -0.296 54.337 55.300 -1.111 0.000 1.418 241 M CB -0.114 32.106 32.600 -0.633 0.000 1.381 241 M HN 0.463 nan 8.290 nan 0.000 0.467 242 V N 0.933 120.623 119.914 -0.374 0.000 3.114 242 V HA 0.560 4.640 4.120 -0.067 0.000 0.308 242 V C -0.430 175.646 176.094 -0.029 0.000 1.168 242 V CA -0.944 61.311 62.300 -0.076 0.000 1.015 242 V CB 1.952 33.866 31.823 0.152 0.000 1.050 242 V HN 0.732 nan 8.190 nan 0.000 0.433 243 D N 2.270 122.691 120.400 0.035 0.000 2.699 243 D HA -0.151 4.449 4.640 -0.067 0.000 0.239 243 D C 0.269 176.400 176.300 -0.282 0.000 1.136 243 D CA 1.397 55.468 54.000 0.119 0.000 0.668 243 D CB -0.882 39.982 40.800 0.107 0.000 1.060 243 D HN 1.074 nan 8.370 nan 0.000 0.429 244 N N 0.323 118.781 118.700 -0.403 0.000 2.758 244 N HA 0.059 4.759 4.740 -0.067 0.000 0.293 244 N C -0.084 175.104 175.510 -0.536 0.000 1.273 244 N CA -0.568 51.844 53.050 -1.064 0.000 1.022 244 N CB -0.426 37.656 38.487 -0.675 0.000 1.334 244 N HN 0.426 nan 8.380 nan 0.000 0.519 245 W N -0.494 120.660 121.300 -0.242 0.000 2.761 245 W HA 0.550 5.169 4.660 -0.069 0.000 0.340 245 W C -0.465 176.202 176.519 0.246 0.000 1.072 245 W CA -1.094 56.313 57.345 0.103 0.000 1.215 245 W CB 0.738 30.248 29.460 0.083 0.000 1.420 245 W HN -0.141 nan 8.180 nan 0.000 0.519 246 R N 4.074 124.837 120.500 0.438 0.000 2.368 246 R HA 0.408 4.708 4.340 -0.067 0.000 0.302 246 R C -2.120 174.348 176.300 0.280 0.000 1.002 246 R CA -1.499 54.735 56.100 0.223 0.000 0.929 246 R CB 1.563 32.013 30.300 0.250 0.000 1.073 246 R HN 0.197 nan 8.270 nan 0.000 0.464 247 P HA 0.080 nan 4.420 nan 0.000 0.274 247 P C -0.950 176.403 177.300 0.089 0.000 1.256 247 P CA -0.338 62.914 63.100 0.253 0.000 0.795 247 P CB 0.634 32.421 31.700 0.144 0.000 1.038 248 A N 1.785 124.639 122.820 0.057 0.000 2.531 248 A HA 0.111 4.391 4.320 -0.067 0.000 0.236 248 A C 0.494 178.055 177.584 -0.039 0.000 1.062 248 A CA 0.264 52.282 52.037 -0.032 0.000 0.760 248 A CB -0.443 18.532 19.000 -0.041 0.000 0.995 248 A HN 0.447 nan 8.150 nan 0.000 0.501 249 Q N 0.791 120.554 119.800 -0.061 0.000 2.297 249 Q HA 0.471 4.771 4.340 -0.067 0.000 0.269 249 Q C -2.538 173.432 176.000 -0.050 0.000 1.051 249 Q CA -2.115 53.663 55.803 -0.043 0.000 0.869 249 Q CB 0.233 28.959 28.738 -0.020 0.000 1.346 249 Q HN 0.475 nan 8.270 nan 0.000 0.457 250 P HA -0.043 nan 4.420 nan 0.000 0.264 250 P C 0.526 177.805 177.300 -0.035 0.000 1.193 250 P CA 0.006 63.085 63.100 -0.034 0.000 0.763 250 P CB 0.431 32.117 31.700 -0.023 0.000 0.810 251 L N 4.302 125.494 121.223 -0.051 0.000 2.141 251 L HA -0.102 4.197 4.340 -0.067 0.000 0.209 251 L C 1.122 177.984 176.870 -0.013 0.000 1.094 251 L CA 1.533 56.339 54.840 -0.058 0.000 0.763 251 L CB -0.771 41.240 42.059 -0.080 0.000 0.908 251 L HN 0.407 nan 8.230 nan 0.000 0.437 252 K N -0.790 119.605 120.400 -0.009 0.000 1.939 252 K HA -0.405 3.875 4.320 -0.067 0.000 0.165 252 K C 0.613 177.221 176.600 0.014 0.000 1.508 252 K CA 1.797 58.087 56.287 0.006 0.000 0.525 252 K CB -1.327 31.184 32.500 0.018 0.000 0.615 252 K HN 0.449 nan 8.250 nan 0.000 0.888 253 N N 2.184 120.900 118.700 0.027 0.000 3.243 253 N HA 0.018 4.718 4.740 -0.067 0.000 0.310 253 N C -0.857 174.681 175.510 0.047 0.000 1.313 253 N CA 0.073 53.142 53.050 0.032 0.000 1.204 253 N CB 0.082 38.588 38.487 0.032 0.000 1.483 253 N HN 0.161 nan 8.380 nan 0.000 0.553 254 R N 0.515 121.042 120.500 0.044 0.000 2.808 254 R HA 0.347 4.647 4.340 -0.067 0.000 0.272 254 R C -1.133 175.196 176.300 0.049 0.000 0.995 254 R CA -0.695 55.446 56.100 0.069 0.000 0.917 254 R CB 2.027 32.392 30.300 0.109 0.000 1.217 254 R HN 0.302 nan 8.270 nan 0.000 0.471 255 Q N 1.527 121.372 119.800 0.075 0.000 2.337 255 Q HA 0.468 4.768 4.340 -0.067 0.000 0.270 255 Q C -0.817 175.244 176.000 0.102 0.000 1.043 255 Q CA -0.662 55.177 55.803 0.061 0.000 0.794 255 Q CB 2.892 31.662 28.738 0.052 0.000 1.281 255 Q HN 0.414 nan 8.270 nan 0.000 0.446 256 I N 2.750 123.366 120.570 0.076 0.000 2.342 256 I HA 0.272 4.402 4.170 -0.067 0.000 0.291 256 I C -0.088 176.122 176.117 0.154 0.000 1.010 256 I CA -0.620 60.764 61.300 0.140 0.000 1.308 256 I CB 0.620 38.645 38.000 0.041 0.000 1.400 256 I HN 0.225 nan 8.210 nan 0.000 0.488 257 K N 5.084 125.605 120.400 0.202 0.000 2.164 257 K HA 0.735 5.014 4.320 -0.067 0.000 0.258 257 K C -0.621 176.068 176.600 0.149 0.000 0.951 257 K CA -0.610 55.752 56.287 0.124 0.000 0.844 257 K CB 2.209 34.751 32.500 0.069 0.000 1.099 257 K HN 0.650 nan 8.250 nan 0.000 0.435 258 A N 0.767 123.571 122.820 -0.026 0.000 2.325 258 A HA 0.357 4.637 4.320 -0.067 0.000 0.333 258 A C 0.840 178.191 177.584 -0.387 0.000 1.155 258 A CA -0.409 51.454 52.037 -0.291 0.000 0.814 258 A CB 0.669 19.274 19.000 -0.659 0.000 1.206 258 A HN 0.724 nan 8.150 nan 0.000 0.482 259 S N 0.461 115.845 115.700 -0.528 0.000 2.558 259 S HA 0.270 4.700 4.470 -0.067 0.000 0.217 259 S C 0.114 174.740 174.600 0.044 0.000 0.975 259 S CA 0.124 58.060 58.200 -0.440 0.000 0.912 259 S CB -0.699 61.818 63.200 -1.139 0.000 0.776 259 S HN 0.973 nan 8.310 nan 0.000 0.526 260 F N 0.074 119.995 119.950 -0.048 0.000 2.561 260 F HA 0.813 5.300 4.527 -0.067 0.000 0.321 260 F C -0.184 175.553 175.800 -0.106 0.000 1.065 260 F CA -1.775 56.181 58.000 -0.074 0.000 0.934 260 F CB 1.049 39.939 39.000 -0.185 0.000 1.215 260 F HN -0.307 nan 8.300 nan 0.000 0.471 261 K N 0.000 120.215 120.400 -0.309 0.000 2.780 261 K HA 0.000 4.280 4.320 -0.067 0.000 0.191 261 K CA 0.000 56.028 56.287 -0.431 0.000 0.838 261 K CB 0.000 32.150 32.500 -0.583 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543