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 2ill_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAPHFKEELR NLNVRYQSNA TLVCKVTGHP KPIVKWYRQG KEIIADGLKY DATA SEQUENCE RIQEFKGGYH QLIIASVTDD DATVYQVRAT NQGGSVSGTA SLEVEVPAKI DATA SEQUENCE HLPKTLEGMG AVHALRGEVV SIKIPFSGKP DPVITWQKGQ DLIDNNGHYQ DATA SEQUENCE VIVTRSFTSL VFPNGVERKD AGFYVVCAKN RFGIDQKTVE LDVAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 A N 4.763 127.563 122.820 -0.033 0.000 2.448 2 A HA 0.617 4.937 4.320 -0.000 0.000 0.239 2 A C -2.503 175.033 177.584 -0.080 0.000 1.080 2 A CA -0.605 51.402 52.037 -0.049 0.000 0.779 2 A CB -0.596 18.379 19.000 -0.041 0.000 1.026 2 A HN 0.402 nan 8.150 nan 0.000 0.499 3 P HA 0.144 nan 4.420 nan 0.000 0.269 3 P C -0.499 176.702 177.300 -0.165 0.000 1.209 3 P CA 0.522 63.508 63.100 -0.190 0.000 0.776 3 P CB 0.335 31.887 31.700 -0.247 0.000 0.876 4 H N 2.003 120.852 119.070 -0.368 0.000 2.894 4 H HA 0.333 4.889 4.556 -0.000 0.000 0.367 4 H C -1.018 174.020 175.328 -0.483 0.000 1.144 4 H CA -0.932 54.927 56.048 -0.316 0.000 1.180 4 H CB 0.828 30.500 29.762 -0.149 0.000 1.758 4 H HN 0.172 nan 8.280 nan 0.000 0.541 5 F N 4.858 124.529 119.950 -0.466 0.000 2.509 5 F HA 0.087 4.614 4.527 -0.001 0.000 0.350 5 F C 1.681 177.074 175.800 -0.679 0.000 1.220 5 F CA -0.404 57.330 58.000 -0.444 0.000 1.151 5 F CB 0.679 39.521 39.000 -0.263 0.000 1.379 5 F HN 0.557 nan 8.300 nan 0.000 0.610 6 K N 1.987 122.150 120.400 -0.395 0.000 2.074 6 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 6 K C -0.161 176.391 176.600 -0.080 0.000 1.048 6 K CA 1.584 57.741 56.287 -0.216 0.000 0.926 6 K CB 0.131 32.564 32.500 -0.111 0.000 0.713 6 K HN 0.565 nan 8.250 nan 0.000 0.444 7 E N 0.747 120.939 120.200 -0.013 0.000 2.218 7 E HA 0.173 4.522 4.350 -0.000 0.000 0.263 7 E C -1.184 175.460 176.600 0.074 0.000 0.879 7 E CA -0.491 55.934 56.400 0.042 0.000 0.762 7 E CB 1.911 31.657 29.700 0.077 0.000 1.166 7 E HN 0.186 nan 8.360 nan 0.000 0.415 8 E N 2.113 122.330 120.200 0.028 0.000 2.349 8 E HA 0.243 4.593 4.350 -0.000 0.000 0.262 8 E C -0.001 176.577 176.600 -0.038 0.000 1.088 8 E CA -0.612 55.758 56.400 -0.050 0.000 0.899 8 E CB 1.201 30.858 29.700 -0.070 0.000 1.044 8 E HN 0.273 nan 8.360 nan 0.000 0.420 9 L N 2.203 123.358 121.223 -0.113 0.000 2.543 9 L HA -0.044 4.296 4.340 -0.000 0.000 0.285 9 L C 0.475 177.349 176.870 0.005 0.000 1.236 9 L CA 0.941 55.767 54.840 -0.023 0.000 0.871 9 L CB 0.065 42.093 42.059 -0.051 0.000 1.121 9 L HN 0.407 nan 8.230 nan 0.000 0.501 10 R N 2.222 122.747 120.500 0.042 0.000 2.589 10 R HA 0.290 4.630 4.340 -0.000 0.000 0.293 10 R C -0.414 175.916 176.300 0.050 0.000 0.963 10 R CA -0.957 55.166 56.100 0.039 0.000 0.905 10 R CB 1.157 31.481 30.300 0.041 0.000 1.144 10 R HN 0.537 nan 8.270 nan 0.000 0.459 11 N N 2.059 120.788 118.700 0.049 0.000 2.454 11 N HA 0.079 4.818 4.740 -0.000 0.000 0.254 11 N C -0.674 174.869 175.510 0.055 0.000 1.228 11 N CA 0.491 53.578 53.050 0.061 0.000 0.900 11 N CB 0.491 39.012 38.487 0.057 0.000 1.089 11 N HN 0.326 nan 8.380 nan 0.000 0.449 12 L N 1.649 122.910 121.223 0.062 0.000 2.362 12 L HA 0.440 4.780 4.340 -0.000 0.000 0.271 12 L C -0.382 176.522 176.870 0.056 0.000 1.002 12 L CA -0.853 54.015 54.840 0.046 0.000 0.818 12 L CB 1.672 43.746 42.059 0.025 0.000 1.298 12 L HN 0.368 nan 8.230 nan 0.000 0.420 13 N N 1.528 120.256 118.700 0.046 0.000 2.443 13 N HA 0.644 5.383 4.740 -0.000 0.000 0.269 13 N C -1.300 174.216 175.510 0.011 0.000 0.985 13 N CA -0.339 52.740 53.050 0.048 0.000 0.921 13 N CB 2.436 40.966 38.487 0.070 0.000 1.195 13 N HN 0.172 nan 8.380 nan 0.000 0.492 14 V N 1.315 121.229 119.914 -0.000 0.000 2.925 14 V HA 0.489 4.609 4.120 -0.000 0.000 0.311 14 V C -0.287 175.785 176.094 -0.038 0.000 1.104 14 V CA -0.858 61.428 62.300 -0.023 0.000 0.954 14 V CB 2.202 34.014 31.823 -0.019 0.000 1.022 14 V HN 0.523 nan 8.190 nan 0.000 0.427 15 R N 2.088 122.555 120.500 -0.056 0.000 2.357 15 R HA 0.337 4.676 4.340 -0.000 0.000 0.296 15 R C -0.596 175.719 176.300 0.024 0.000 1.052 15 R CA -0.405 55.664 56.100 -0.052 0.000 0.988 15 R CB 0.319 30.575 30.300 -0.074 0.000 1.025 15 R HN 0.705 nan 8.270 nan 0.000 0.469 16 Y N 3.808 124.066 120.300 -0.070 0.000 2.987 16 Y HA -0.242 4.308 4.550 -0.001 0.000 0.339 16 Y C 0.624 176.501 175.900 -0.038 0.000 1.272 16 Y CA 1.886 59.963 58.100 -0.038 0.000 1.562 16 Y CB 0.372 38.819 38.460 -0.020 0.000 1.253 16 Y HN 0.929 nan 8.280 nan 0.000 0.604 17 Q N 1.196 120.610 119.800 -0.644 0.000 2.305 17 Q HA -0.291 4.049 4.340 -0.000 0.000 0.203 17 Q C 0.203 176.051 176.000 -0.254 0.000 0.663 17 Q CA 1.141 56.616 55.803 -0.547 0.000 1.389 17 Q CB -1.406 26.967 28.738 -0.607 0.000 1.566 17 Q HN 0.731 nan 8.270 nan 0.000 0.755 18 S N 0.687 116.289 115.700 -0.164 0.000 2.617 18 S HA 0.271 4.740 4.470 -0.000 0.000 0.259 18 S C 0.228 174.758 174.600 -0.116 0.000 1.301 18 S CA -0.658 57.474 58.200 -0.113 0.000 0.984 18 S CB 0.501 63.655 63.200 -0.077 0.000 0.954 18 S HN 0.196 nan 8.310 nan 0.000 0.572 19 N N 1.214 119.856 118.700 -0.097 0.000 2.479 19 N HA 0.513 5.252 4.740 -0.000 0.000 0.285 19 N C -0.682 174.776 175.510 -0.088 0.000 1.075 19 N CA -0.236 52.755 53.050 -0.098 0.000 0.967 19 N CB 1.208 39.642 38.487 -0.087 0.000 1.137 19 N HN 0.639 nan 8.380 nan 0.000 0.472 20 A N 1.481 124.242 122.820 -0.100 0.000 2.288 20 A HA 0.595 4.915 4.320 -0.000 0.000 0.320 20 A C -0.286 177.226 177.584 -0.120 0.000 1.217 20 A CA -0.526 51.452 52.037 -0.098 0.000 0.840 20 A CB 0.357 19.295 19.000 -0.103 0.000 1.179 20 A HN 0.508 nan 8.150 nan 0.000 0.504 21 T N 3.454 117.952 114.554 -0.094 0.000 2.772 21 T HA 0.501 4.851 4.350 -0.000 0.000 0.288 21 T C -0.598 174.061 174.700 -0.068 0.000 0.994 21 T CA -0.189 61.857 62.100 -0.091 0.000 0.951 21 T CB 0.428 69.263 68.868 -0.056 0.000 0.933 21 T HN 0.338 nan 8.240 nan 0.000 0.447 22 L N 4.222 125.384 121.223 -0.101 0.000 2.282 22 L HA 0.657 4.997 4.340 -0.000 0.000 0.288 22 L C -0.245 176.713 176.870 0.147 0.000 1.033 22 L CA -0.369 54.476 54.840 0.008 0.000 0.807 22 L CB 1.384 43.430 42.059 -0.022 0.000 1.209 22 L HN 0.423 nan 8.230 nan 0.000 0.423 23 V N 1.546 121.593 119.914 0.222 0.000 2.876 23 V HA 0.794 4.914 4.120 -0.000 0.000 0.312 23 V C -0.379 175.897 176.094 0.304 0.000 1.085 23 V CA -0.780 61.697 62.300 0.295 0.000 0.945 23 V CB 2.104 34.044 31.823 0.196 0.000 1.017 23 V HN 0.987 nan 8.190 nan 0.000 0.428 24 C N 2.017 121.538 119.300 0.369 0.000 3.288 24 C HA 0.877 5.337 4.460 -0.000 0.000 0.318 24 C C -1.067 174.096 174.990 0.289 0.000 1.356 24 C CA -1.075 58.116 59.018 0.287 0.000 1.359 24 C CB 1.754 29.632 27.740 0.231 0.000 1.688 24 C HN 1.048 nan 8.230 nan 0.000 0.467 25 K N 1.539 122.031 120.400 0.154 0.000 2.397 25 K HA 0.768 5.088 4.320 -0.000 0.000 0.253 25 K C -1.681 174.885 176.600 -0.057 0.000 0.932 25 K CA -0.397 55.845 56.287 -0.074 0.000 0.795 25 K CB 2.014 34.311 32.500 -0.338 0.000 1.159 25 K HN 0.753 nan 8.250 nan 0.000 0.424 26 V N 3.295 123.149 119.914 -0.099 0.000 2.495 26 V HA 0.403 4.523 4.120 -0.000 0.000 0.298 26 V C -0.084 175.883 176.094 -0.212 0.000 1.031 26 V CA -0.651 61.513 62.300 -0.226 0.000 0.871 26 V CB 1.745 33.447 31.823 -0.202 0.000 0.988 26 V HN 1.016 nan 8.190 nan 0.000 0.432 27 T N 0.697 115.106 114.554 -0.242 0.000 2.950 27 T HA 0.965 5.315 4.350 -0.000 0.000 0.288 27 T C -0.033 174.518 174.700 -0.249 0.000 1.035 27 T CA -0.344 61.627 62.100 -0.215 0.000 1.028 27 T CB 1.997 70.793 68.868 -0.120 0.000 1.109 27 T HN 1.663 nan 8.240 nan 0.000 0.514 28 G N 0.442 109.031 108.800 -0.351 0.000 2.329 28 G HA2 0.421 4.381 3.960 -0.000 0.000 0.308 28 G HA3 0.421 4.381 3.960 -0.000 0.000 0.308 28 G C -2.042 172.558 174.900 -0.500 0.000 1.587 28 G CA -0.991 43.921 45.100 -0.314 0.000 0.978 28 G HN 1.022 nan 8.290 nan 0.000 0.685 29 H N 0.765 119.817 119.070 -0.029 0.000 3.017 29 H HA 0.428 4.984 4.556 -0.000 0.000 0.340 29 H C -2.456 172.859 175.328 -0.021 0.000 1.014 29 H CA -0.927 55.109 56.048 -0.020 0.000 1.341 29 H CB 2.253 32.006 29.762 -0.015 0.000 1.739 29 H HN 0.454 nan 8.280 nan 0.000 0.506 30 P HA 0.001 nan 4.420 nan 0.000 0.271 30 P C 0.122 177.443 177.300 0.035 0.000 1.233 30 P CA -0.413 62.744 63.100 0.097 0.000 0.789 30 P CB 1.152 32.883 31.700 0.051 0.000 0.951 31 K N 2.497 122.925 120.400 0.048 0.000 2.405 31 K HA 0.020 4.339 4.320 -0.000 0.000 0.273 31 K C -2.045 174.545 176.600 -0.017 0.000 1.116 31 K CA -0.761 55.526 56.287 -0.000 0.000 1.155 31 K CB -0.885 31.637 32.500 0.037 0.000 0.858 31 K HN 0.282 nan 8.250 nan 0.000 0.477 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.586 176.685 177.300 -0.048 0.000 1.215 32 P CA 0.033 63.085 63.100 -0.079 0.000 0.780 32 P CB 0.546 32.149 31.700 -0.161 0.000 0.898 33 I N 1.180 121.717 120.570 -0.056 0.000 2.392 33 I HA 0.277 4.446 4.170 -0.000 0.000 0.295 33 I C -0.324 175.725 176.117 -0.113 0.000 0.985 33 I CA -0.799 60.478 61.300 -0.037 0.000 1.221 33 I CB 1.573 39.567 38.000 -0.009 0.000 1.366 33 I HN -0.044 nan 8.210 nan 0.000 0.467 34 V N 6.489 126.311 119.914 -0.154 0.000 2.448 34 V HA 0.410 4.530 4.120 -0.000 0.000 0.295 34 V C -0.166 175.810 176.094 -0.196 0.000 1.025 34 V CA -0.774 61.343 62.300 -0.304 0.000 0.859 34 V CB 1.673 33.095 31.823 -0.668 0.000 0.988 34 V HN 0.638 nan 8.190 nan 0.000 0.431 35 K N 3.389 123.666 120.400 -0.206 0.000 2.259 35 K HA 0.568 4.888 4.320 -0.000 0.000 0.249 35 K C -1.590 174.824 176.600 -0.310 0.000 0.942 35 K CA -0.518 55.660 56.287 -0.182 0.000 0.816 35 K CB 2.377 34.812 32.500 -0.108 0.000 1.155 35 K HN 0.555 nan 8.250 nan 0.000 0.428 36 W N 1.434 122.565 121.300 -0.281 0.000 2.606 36 W HA 0.424 5.084 4.660 -0.000 0.000 0.332 36 W C -0.770 175.480 176.519 -0.449 0.000 1.052 36 W CA -0.380 56.860 57.345 -0.174 0.000 1.223 36 W CB 1.042 30.436 29.460 -0.110 0.000 1.383 36 W HN 0.412 nan 8.180 nan 0.000 0.524 37 Y N 0.855 121.314 120.300 0.265 0.000 2.524 37 Y HA 0.463 5.012 4.550 -0.000 0.000 0.347 37 Y C -0.214 175.782 175.900 0.160 0.000 1.005 37 Y CA -1.743 56.439 58.100 0.136 0.000 1.025 37 Y CB 2.002 40.496 38.460 0.058 0.000 1.275 37 Y HN 0.273 nan 8.280 nan 0.000 0.460 38 R N 2.170 122.780 120.500 0.183 0.000 2.246 38 R HA 0.294 4.634 4.340 -0.000 0.000 0.332 38 R C -0.721 175.545 176.300 -0.057 0.000 0.974 38 R CA -0.329 55.738 56.100 -0.055 0.000 0.837 38 R CB 0.438 30.735 30.300 -0.006 0.000 1.145 38 R HN 0.917 nan 8.270 nan 0.000 0.467 39 Q N 2.858 122.570 119.800 -0.147 0.000 2.423 39 Q HA -0.246 4.094 4.340 -0.000 0.000 0.332 39 Q C 0.604 176.593 176.000 -0.019 0.000 1.355 39 Q CA 0.997 56.748 55.803 -0.087 0.000 0.947 39 Q CB -1.228 27.459 28.738 -0.084 0.000 1.189 39 Q HN 1.217 nan 8.270 nan 0.000 0.418 40 G N -0.488 108.322 108.800 0.017 0.000 2.162 40 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.260 40 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.260 40 G C -0.087 174.889 174.900 0.126 0.000 0.976 40 G CA 0.640 45.740 45.100 0.000 0.000 0.655 40 G HN 0.329 nan 8.290 nan 0.000 0.533 41 K N 0.515 121.029 120.400 0.189 0.000 2.292 41 K HA 0.466 4.786 4.320 -0.000 0.000 0.257 41 K C 0.063 176.780 176.600 0.195 0.000 0.940 41 K CA -0.706 55.692 56.287 0.186 0.000 0.811 41 K CB 1.982 34.531 32.500 0.082 0.000 1.120 41 K HN 0.292 nan 8.250 nan 0.000 0.428 42 E N 3.359 123.630 120.200 0.118 0.000 2.415 42 E HA -0.007 4.343 4.350 -0.000 0.000 0.263 42 E C -0.677 175.805 176.600 -0.197 0.000 0.995 42 E CA -0.083 56.158 56.400 -0.267 0.000 0.915 42 E CB 0.512 30.037 29.700 -0.292 0.000 0.951 42 E HN 0.390 nan 8.360 nan 0.000 0.449 43 I N 5.517 125.927 120.570 -0.266 0.000 2.371 43 I HA 0.126 4.296 4.170 -0.000 0.000 0.290 43 I C -0.055 175.924 176.117 -0.230 0.000 1.028 43 I CA -0.556 60.555 61.300 -0.315 0.000 1.345 43 I CB 0.800 38.512 38.000 -0.480 0.000 1.407 43 I HN 0.395 nan 8.210 nan 0.000 0.501 44 I N 5.847 126.315 120.570 -0.170 0.000 2.321 44 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 44 I C 0.683 176.785 176.117 -0.026 0.000 0.998 44 I CA -0.525 60.733 61.300 -0.071 0.000 1.227 44 I CB 1.266 39.250 38.000 -0.026 0.000 1.368 44 I HN 0.562 nan 8.210 nan 0.000 0.466 45 A N 5.382 128.198 122.820 -0.007 0.000 2.520 45 A HA 0.203 4.523 4.320 -0.000 0.000 0.245 45 A C 0.666 178.285 177.584 0.058 0.000 1.072 45 A CA -0.019 52.042 52.037 0.041 0.000 0.761 45 A CB -0.136 18.872 19.000 0.014 0.000 1.004 45 A HN 0.782 nan 8.150 nan 0.000 0.499 46 D N 0.933 121.386 120.400 0.088 0.000 2.500 46 D HA 0.281 4.920 4.640 -0.000 0.000 0.217 46 D C 1.016 177.328 176.300 0.021 0.000 1.159 46 D CA 0.766 54.798 54.000 0.053 0.000 0.828 46 D CB -0.221 40.620 40.800 0.068 0.000 1.039 46 D HN 1.314 nan 8.370 nan 0.000 0.512 47 G N 0.386 109.194 108.800 0.013 0.000 2.234 47 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.260 47 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.260 47 G C 0.616 175.498 174.900 -0.031 0.000 0.987 47 G CA 0.806 45.900 45.100 -0.011 0.000 0.625 47 G HN 0.409 nan 8.290 nan 0.000 0.532 48 L N -1.337 119.861 121.223 -0.041 0.000 3.211 48 L HA 0.460 4.799 4.340 -0.000 0.000 0.175 48 L C 2.312 179.098 176.870 -0.139 0.000 1.378 48 L CA 0.665 55.459 54.840 -0.076 0.000 0.987 48 L CB -0.551 41.470 42.059 -0.064 0.000 1.457 48 L HN 0.024 nan 8.230 nan 0.000 0.628 49 K N -0.034 120.242 120.400 -0.207 0.000 2.097 49 K HA -0.076 4.243 4.320 -0.000 0.000 0.206 49 K C -0.413 175.858 176.600 -0.549 0.000 1.049 49 K CA 1.485 57.509 56.287 -0.439 0.000 0.933 49 K CB -0.160 31.959 32.500 -0.635 0.000 0.717 49 K HN 0.228 nan 8.250 nan 0.000 0.442 50 Y N 0.412 120.670 120.300 -0.070 0.000 2.338 50 Y HA 0.447 4.997 4.550 -0.000 0.000 0.333 50 Y C -0.404 175.433 175.900 -0.105 0.000 0.968 50 Y CA -1.162 56.877 58.100 -0.102 0.000 1.123 50 Y CB 1.882 40.291 38.460 -0.086 0.000 1.165 50 Y HN -0.290 nan 8.280 nan 0.000 0.452 51 R N 3.864 124.373 120.500 0.016 0.000 2.621 51 R HA 0.678 5.018 4.340 -0.000 0.000 0.292 51 R C -1.395 174.848 176.300 -0.095 0.000 0.969 51 R CA -0.916 55.164 56.100 -0.032 0.000 0.887 51 R CB 2.548 32.822 30.300 -0.043 0.000 1.180 51 R HN 0.636 nan 8.270 nan 0.000 0.450 52 I N 2.302 122.828 120.570 -0.074 0.000 2.441 52 I HA 0.300 4.470 4.170 -0.000 0.000 0.295 52 I C -0.350 175.746 176.117 -0.035 0.000 0.994 52 I CA -0.619 60.638 61.300 -0.072 0.000 1.144 52 I CB 1.995 39.989 38.000 -0.010 0.000 1.314 52 I HN 0.356 nan 8.210 nan 0.000 0.445 53 Q N 5.281 125.074 119.800 -0.011 0.000 2.347 53 Q HA 0.497 4.836 4.340 -0.000 0.000 0.271 53 Q C -1.237 174.672 176.000 -0.151 0.000 1.064 53 Q CA -0.787 54.938 55.803 -0.130 0.000 0.800 53 Q CB 3.386 32.094 28.738 -0.049 0.000 1.304 53 Q HN 0.535 nan 8.270 nan 0.000 0.438 54 E N 2.376 122.303 120.200 -0.455 0.000 2.248 54 E HA 0.594 4.944 4.350 -0.000 0.000 0.267 54 E C -1.599 174.604 176.600 -0.661 0.000 0.877 54 E CA -0.504 55.670 56.400 -0.377 0.000 0.759 54 E CB 1.207 30.744 29.700 -0.272 0.000 1.182 54 E HN 0.372 nan 8.360 nan 0.000 0.418 55 F N 1.737 121.669 119.950 -0.031 0.000 2.563 55 F HA 0.409 4.936 4.527 -0.000 0.000 0.316 55 F C 0.380 176.225 175.800 0.076 0.000 1.076 55 F CA -1.096 56.924 58.000 0.032 0.000 0.921 55 F CB 1.492 40.516 39.000 0.040 0.000 1.209 55 F HN 0.232 nan 8.300 nan 0.000 0.462 56 K N 0.907 121.448 120.400 0.234 0.000 2.569 56 K HA 0.200 4.519 4.320 -0.000 0.000 0.280 56 K C 0.898 177.663 176.600 0.276 0.000 0.984 56 K CA 1.441 57.841 56.287 0.188 0.000 1.064 56 K CB -0.102 32.489 32.500 0.152 0.000 0.866 56 K HN 1.027 nan 8.250 nan 0.000 0.492 57 G N 1.475 110.371 108.800 0.160 0.000 2.141 57 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.231 57 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.231 57 G C 0.625 175.451 174.900 -0.123 0.000 0.984 57 G CA 0.300 45.456 45.100 0.093 0.000 0.660 57 G HN 1.199 nan 8.290 nan 0.000 0.525 58 G N -1.768 106.998 108.800 -0.056 0.000 2.147 58 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 58 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 58 G C 0.258 175.094 174.900 -0.105 0.000 1.005 58 G CA 0.606 45.650 45.100 -0.093 0.000 0.713 58 G HN 1.361 nan 8.290 nan 0.000 0.515 59 Y N 0.001 120.347 120.300 0.078 0.000 2.319 59 Y HA 0.620 5.170 4.550 -0.000 0.000 0.328 59 Y C 0.936 176.875 175.900 0.065 0.000 1.133 59 Y CA -0.085 58.108 58.100 0.155 0.000 1.265 59 Y CB 0.960 39.524 38.460 0.174 0.000 1.218 59 Y HN 0.328 nan 8.280 nan 0.000 0.508 60 H N 1.357 120.703 119.070 0.460 0.000 2.782 60 H HA 0.332 4.888 4.556 -0.000 0.000 0.347 60 H C -1.102 174.575 175.328 0.582 0.000 1.038 60 H CA -0.949 55.383 56.048 0.473 0.000 1.255 60 H CB 1.699 31.703 29.762 0.404 0.000 1.623 60 H HN 0.599 nan 8.280 nan 0.000 0.525 61 Q N 3.829 123.965 119.800 0.560 0.000 2.305 61 Q HA 0.457 4.797 4.340 -0.000 0.000 0.271 61 Q C -1.893 174.035 176.000 -0.121 0.000 1.046 61 Q CA -1.233 54.736 55.803 0.278 0.000 0.798 61 Q CB 2.307 31.210 28.738 0.275 0.000 1.286 61 Q HN 0.517 nan 8.270 nan 0.000 0.435 62 L N 4.978 125.824 121.223 -0.628 0.000 2.296 62 L HA 0.589 4.929 4.340 -0.000 0.000 0.286 62 L C -1.555 175.077 176.870 -0.398 0.000 1.023 62 L CA -0.410 53.946 54.840 -0.805 0.000 0.812 62 L CB 1.430 42.558 42.059 -1.551 0.000 1.223 62 L HN 0.745 nan 8.230 nan 0.000 0.421 63 I N 6.538 126.962 120.570 -0.243 0.000 2.355 63 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 63 I C -0.562 175.481 176.117 -0.123 0.000 0.999 63 I CA -0.351 60.858 61.300 -0.152 0.000 1.163 63 I CB 1.271 39.212 38.000 -0.099 0.000 1.316 63 I HN 0.476 nan 8.210 nan 0.000 0.454 64 I N 5.883 126.372 120.570 -0.134 0.000 2.312 64 I HA 0.499 4.669 4.170 -0.000 0.000 0.290 64 I C 0.569 176.587 176.117 -0.165 0.000 1.008 64 I CA -0.412 60.805 61.300 -0.139 0.000 1.226 64 I CB 1.480 39.413 38.000 -0.111 0.000 1.371 64 I HN 0.608 nan 8.210 nan 0.000 0.468 65 A N 4.497 127.194 122.820 -0.206 0.000 2.322 65 A HA 0.492 4.812 4.320 -0.000 0.000 0.269 65 A C 0.779 178.255 177.584 -0.180 0.000 1.094 65 A CA 0.048 51.981 52.037 -0.174 0.000 0.807 65 A CB 0.373 19.273 19.000 -0.166 0.000 1.047 65 A HN 1.180 nan 8.150 nan 0.000 0.487 66 S N -0.329 115.270 115.700 -0.168 0.000 3.310 66 S HA -0.095 4.375 4.470 -0.000 0.000 0.381 66 S C -0.006 174.464 174.600 -0.218 0.000 0.908 66 S CA 0.131 58.208 58.200 -0.206 0.000 1.333 66 S CB -2.788 60.292 63.200 -0.200 0.000 0.931 66 S HN 2.204 nan 8.310 nan 0.000 0.570 67 V N 1.412 121.215 119.914 -0.186 0.000 2.521 67 V HA 0.696 4.816 4.120 -0.000 0.000 0.286 67 V C 0.999 177.035 176.094 -0.095 0.000 1.034 67 V CA 0.077 62.311 62.300 -0.109 0.000 1.045 67 V CB 0.262 32.056 31.823 -0.047 0.000 0.974 67 V HN 1.167 nan 8.190 nan 0.000 0.480 68 T N 0.413 114.963 114.554 -0.008 0.000 2.884 68 T HA 0.347 4.696 4.350 -0.000 0.000 0.277 68 T C 0.690 175.479 174.700 0.149 0.000 0.976 68 T CA 0.334 62.506 62.100 0.121 0.000 0.956 68 T CB 1.485 70.412 68.868 0.099 0.000 1.113 68 T HN 0.757 nan 8.240 nan 0.000 0.554 69 D N -0.726 119.774 120.400 0.167 0.000 2.269 69 D HA -0.099 4.540 4.640 -0.000 0.000 0.208 69 D C 1.529 177.893 176.300 0.106 0.000 0.963 69 D CA 0.830 54.907 54.000 0.129 0.000 0.864 69 D CB -0.290 40.574 40.800 0.107 0.000 0.936 69 D HN 0.694 nan 8.370 nan 0.000 0.505 70 D N -0.237 120.222 120.400 0.098 0.000 2.178 70 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 70 D C 1.106 177.474 176.300 0.113 0.000 0.980 70 D CA 1.050 55.102 54.000 0.087 0.000 0.842 70 D CB -0.017 40.828 40.800 0.075 0.000 0.948 70 D HN 0.186 nan 8.370 nan 0.000 0.472 71 D N -0.209 120.276 120.400 0.140 0.000 2.355 71 D HA 0.038 4.678 4.640 -0.000 0.000 0.218 71 D C 0.285 176.747 176.300 0.271 0.000 1.004 71 D CA 0.249 54.386 54.000 0.229 0.000 0.880 71 D CB -0.011 40.897 40.800 0.180 0.000 0.911 71 D HN 0.187 nan 8.370 nan 0.000 0.528 72 A N 0.979 123.904 122.820 0.175 0.000 2.666 72 A HA 0.395 4.715 4.320 -0.000 0.000 0.301 72 A C 0.458 178.112 177.584 0.116 0.000 1.470 72 A CA 0.192 52.327 52.037 0.163 0.000 1.159 72 A CB 0.079 19.153 19.000 0.124 0.000 1.116 72 A HN 0.038 nan 8.150 nan 0.000 0.548 73 T N 0.487 115.112 114.554 0.117 0.000 2.637 73 T HA 0.392 4.741 4.350 -0.000 0.000 0.303 73 T C -1.036 173.610 174.700 -0.090 0.000 1.288 73 T CA 0.089 62.162 62.100 -0.046 0.000 1.040 73 T CB 0.864 69.644 68.868 -0.147 0.000 1.644 73 T HN 0.978 nan 8.240 nan 0.000 0.480 74 V N 2.088 121.890 119.914 -0.188 0.000 2.465 74 V HA 0.665 4.785 4.120 -0.000 0.000 0.279 74 V C -1.586 174.315 176.094 -0.322 0.000 1.045 74 V CA -0.131 62.093 62.300 -0.126 0.000 0.938 74 V CB 0.248 32.035 31.823 -0.060 0.000 0.986 74 V HN 0.757 nan 8.190 nan 0.000 0.467 75 Y N 4.369 124.720 120.300 0.085 0.000 2.446 75 Y HA 0.689 5.239 4.550 -0.000 0.000 0.345 75 Y C 0.047 176.015 175.900 0.113 0.000 0.984 75 Y CA -0.681 57.499 58.100 0.134 0.000 1.058 75 Y CB 2.170 40.734 38.460 0.173 0.000 1.220 75 Y HN 0.567 nan 8.280 nan 0.000 0.455 76 Q N 1.369 121.342 119.800 0.289 0.000 2.345 76 Q HA 0.693 5.033 4.340 -0.000 0.000 0.268 76 Q C -1.472 174.646 176.000 0.197 0.000 1.054 76 Q CA -0.915 54.981 55.803 0.155 0.000 0.835 76 Q CB 2.989 31.731 28.738 0.006 0.000 1.339 76 Q HN 0.473 nan 8.270 nan 0.000 0.447 77 V N 2.014 121.884 119.914 -0.074 0.000 2.588 77 V HA 0.662 4.782 4.120 -0.000 0.000 0.304 77 V C -1.345 174.658 176.094 -0.150 0.000 1.042 77 V CA -0.657 61.432 62.300 -0.352 0.000 0.877 77 V CB 1.696 33.006 31.823 -0.854 0.000 0.996 77 V HN 0.736 nan 8.190 nan 0.000 0.425 78 R N 5.067 125.533 120.500 -0.057 0.000 2.599 78 R HA 0.850 5.190 4.340 -0.000 0.000 0.295 78 R C -0.912 175.385 176.300 -0.005 0.000 0.963 78 R CA -0.269 55.871 56.100 0.067 0.000 0.883 78 R CB 1.924 32.292 30.300 0.114 0.000 1.171 78 R HN 0.855 nan 8.270 nan 0.000 0.450 79 A N 2.787 125.607 122.820 0.000 0.000 2.318 79 A HA 0.586 4.905 4.320 -0.000 0.000 0.317 79 A C -1.062 176.440 177.584 -0.137 0.000 1.159 79 A CA -0.506 51.417 52.037 -0.189 0.000 0.799 79 A CB 1.841 20.563 19.000 -0.465 0.000 1.194 79 A HN 0.667 nan 8.150 nan 0.000 0.479 80 T N 2.885 117.374 114.554 -0.109 0.000 2.881 80 T HA 0.602 4.951 4.350 -0.000 0.000 0.290 80 T C -0.511 174.152 174.700 -0.062 0.000 1.000 80 T CA -0.668 61.392 62.100 -0.067 0.000 0.978 80 T CB 1.308 70.156 68.868 -0.032 0.000 0.997 80 T HN 0.948 nan 8.240 nan 0.000 0.443 81 N N 1.163 119.831 118.700 -0.053 0.000 3.102 81 N HA 0.282 5.022 4.740 -0.000 0.000 0.299 81 N C 0.655 176.152 175.510 -0.022 0.000 1.482 81 N CA -0.892 52.138 53.050 -0.033 0.000 0.785 81 N CB 0.599 39.066 38.487 -0.034 0.000 1.680 81 N HN 0.184 nan 8.380 nan 0.000 0.594 82 Q N -0.814 118.980 119.800 -0.011 0.000 2.291 82 Q HA 0.055 4.395 4.340 -0.000 0.000 0.205 82 Q C 1.359 177.353 176.000 -0.009 0.000 0.970 82 Q CA 1.537 57.336 55.803 -0.007 0.000 0.876 82 Q CB -0.500 28.238 28.738 -0.001 0.000 0.935 82 Q HN 0.880 nan 8.270 nan 0.000 0.455 83 G N 0.198 108.990 108.800 -0.012 0.000 2.744 83 G HA2 0.283 4.243 3.960 -0.000 0.000 0.211 83 G HA3 0.283 4.243 3.960 -0.000 0.000 0.211 83 G C 0.506 175.394 174.900 -0.021 0.000 1.143 83 G CA 0.589 45.680 45.100 -0.014 0.000 0.788 83 G HN 0.501 nan 8.290 nan 0.000 0.534 84 G N -1.874 106.910 108.800 -0.026 0.000 2.337 84 G HA2 0.429 4.388 3.960 -0.000 0.000 0.298 84 G HA3 0.429 4.388 3.960 -0.000 0.000 0.298 84 G C -1.501 173.377 174.900 -0.035 0.000 1.335 84 G CA 0.218 45.301 45.100 -0.027 0.000 0.875 84 G HN 0.714 nan 8.290 nan 0.000 0.579 85 S N -1.574 114.109 115.700 -0.029 0.000 2.546 85 S HA 0.767 5.237 4.470 -0.000 0.000 0.272 85 S C -1.420 173.175 174.600 -0.008 0.000 1.140 85 S CA -0.035 58.149 58.200 -0.028 0.000 0.920 85 S CB 1.699 64.889 63.200 -0.018 0.000 1.083 85 S HN 1.996 nan 8.310 nan 0.000 0.476 86 V N 3.908 123.829 119.914 0.012 0.000 3.049 86 V HA 0.924 5.044 4.120 -0.000 0.000 0.309 86 V C -0.734 175.483 176.094 0.204 0.000 1.148 86 V CA -0.176 62.178 62.300 0.089 0.000 0.990 86 V CB 2.365 34.251 31.823 0.104 0.000 1.039 86 V HN 1.134 nan 8.190 nan 0.000 0.430 87 S N 3.726 119.520 115.700 0.156 0.000 2.600 87 S HA 0.962 5.432 4.470 -0.000 0.000 0.300 87 S C -0.205 174.339 174.600 -0.092 0.000 1.087 87 S CA -0.113 58.132 58.200 0.074 0.000 0.965 87 S CB 1.835 65.000 63.200 -0.058 0.000 1.089 87 S HN 1.586 nan 8.310 nan 0.000 0.496 88 G N -0.380 108.163 108.800 -0.429 0.000 2.537 88 G HA2 0.679 4.639 3.960 -0.000 0.000 0.308 88 G HA3 0.679 4.639 3.960 -0.000 0.000 0.308 88 G C -1.093 173.646 174.900 -0.269 0.000 1.237 88 G CA -0.748 44.045 45.100 -0.511 0.000 0.968 88 G HN 0.915 nan 8.290 nan 0.000 0.481 89 T N -1.574 112.883 114.554 -0.162 0.000 2.909 89 T HA 0.762 5.112 4.350 -0.000 0.000 0.299 89 T C -0.725 173.976 174.700 0.002 0.000 1.073 89 T CA 0.175 62.248 62.100 -0.045 0.000 0.999 89 T CB 1.537 70.383 68.868 -0.036 0.000 1.098 89 T HN 1.614 nan 8.240 nan 0.000 0.477 90 A N 2.145 125.019 122.820 0.090 0.000 2.587 90 A HA 0.846 5.166 4.320 -0.000 0.000 0.293 90 A C -0.403 177.287 177.584 0.177 0.000 1.087 90 A CA -0.665 51.437 52.037 0.109 0.000 0.692 90 A CB 1.540 20.605 19.000 0.109 0.000 1.291 90 A HN 1.298 nan 8.150 nan 0.000 0.407 91 S N 0.139 115.926 115.700 0.145 0.000 2.509 91 S HA 0.708 5.178 4.470 -0.000 0.000 0.297 91 S C -0.766 173.948 174.600 0.189 0.000 1.118 91 S CA -0.584 57.719 58.200 0.172 0.000 1.074 91 S CB 1.366 64.627 63.200 0.103 0.000 1.038 91 S HN 1.542 nan 8.310 nan 0.000 0.498 92 L N 1.635 123.010 121.223 0.255 0.000 2.313 92 L HA 0.629 4.969 4.340 -0.000 0.000 0.283 92 L C -0.766 176.200 176.870 0.160 0.000 1.013 92 L CA -0.246 54.711 54.840 0.195 0.000 0.816 92 L CB 1.179 43.382 42.059 0.240 0.000 1.236 92 L HN 0.859 nan 8.230 nan 0.000 0.419 93 E N 3.757 124.029 120.200 0.119 0.000 2.187 93 E HA 0.550 4.900 4.350 -0.000 0.000 0.268 93 E C -1.293 175.366 176.600 0.098 0.000 0.896 93 E CA -0.731 55.735 56.400 0.111 0.000 0.766 93 E CB 2.318 32.083 29.700 0.109 0.000 1.142 93 E HN 0.430 nan 8.360 nan 0.000 0.408 94 V N 3.497 123.473 119.914 0.103 0.000 2.347 94 V HA 0.167 4.287 4.120 -0.000 0.000 0.280 94 V C -0.387 175.753 176.094 0.077 0.000 1.021 94 V CA -0.798 61.554 62.300 0.087 0.000 0.847 94 V CB 1.192 33.086 31.823 0.118 0.000 0.990 94 V HN 0.654 nan 8.190 nan 0.000 0.444 95 E N 3.877 124.069 120.200 -0.014 0.000 2.223 95 E HA 0.448 4.798 4.350 -0.000 0.000 0.282 95 E C -0.920 175.610 176.600 -0.117 0.000 1.046 95 E CA -0.349 55.961 56.400 -0.150 0.000 0.857 95 E CB 1.515 30.752 29.700 -0.771 0.000 1.055 95 E HN 0.452 nan 8.360 nan 0.000 0.409 96 V N 5.272 125.187 119.914 0.002 0.000 2.378 96 V HA 0.269 4.389 4.120 -0.000 0.000 0.288 96 V C -2.228 173.905 176.094 0.065 0.000 1.016 96 V CA -2.490 59.800 62.300 -0.016 0.000 0.840 96 V CB 1.306 33.095 31.823 -0.057 0.000 0.994 96 V HN 0.574 nan 8.190 nan 0.000 0.431 97 P HA 0.094 nan 4.420 nan 0.000 0.265 97 P C -0.049 177.298 177.300 0.079 0.000 1.187 97 P CA 0.250 63.425 63.100 0.125 0.000 0.766 97 P CB 0.493 32.231 31.700 0.064 0.000 0.820 98 A N 3.121 125.984 122.820 0.071 0.000 2.511 98 A HA 0.334 4.654 4.320 -0.000 0.000 0.242 98 A C 0.321 177.878 177.584 -0.046 0.000 1.069 98 A CA 0.798 52.835 52.037 -0.000 0.000 0.763 98 A CB -0.521 18.447 19.000 -0.053 0.000 1.001 98 A HN 0.511 nan 8.150 nan 0.000 0.498 99 K N 1.977 122.324 120.400 -0.088 0.000 2.557 99 K HA 0.497 4.817 4.320 -0.000 0.000 0.257 99 K C -1.435 174.928 176.600 -0.395 0.000 0.933 99 K CA -0.528 55.632 56.287 -0.211 0.000 0.820 99 K CB 1.067 33.455 32.500 -0.186 0.000 1.330 99 K HN 0.484 nan 8.250 nan 0.000 0.432 100 I N 4.437 124.801 120.570 -0.344 0.000 2.353 100 I HA 0.265 4.435 4.170 -0.000 0.000 0.293 100 I C -0.355 175.571 176.117 -0.319 0.000 0.992 100 I CA -0.529 60.609 61.300 -0.270 0.000 1.268 100 I CB 1.200 39.117 38.000 -0.137 0.000 1.387 100 I HN 0.643 nan 8.210 nan 0.000 0.478 101 H N 6.867 125.979 119.070 0.069 0.000 2.632 101 H HA 0.356 4.912 4.556 -0.001 0.000 0.258 101 H C -0.194 175.160 175.328 0.044 0.000 1.278 101 H CA -0.589 55.485 56.048 0.044 0.000 1.352 101 H CB 1.008 30.789 29.762 0.032 0.000 1.418 101 H HN 0.391 nan 8.280 nan 0.000 0.513 102 L N 4.317 125.616 121.223 0.127 0.000 2.530 102 L HA 0.029 4.369 4.340 -0.000 0.000 0.273 102 L C -0.786 176.135 176.870 0.084 0.000 1.141 102 L CA -1.164 53.732 54.840 0.093 0.000 0.905 102 L CB 0.432 42.534 42.059 0.071 0.000 1.202 102 L HN 0.270 nan 8.230 nan 0.000 0.473 103 P HA -0.106 nan 4.420 nan 0.000 0.215 103 P C -0.471 176.852 177.300 0.038 0.000 1.153 103 P CA 1.440 64.565 63.100 0.043 0.000 0.853 103 P CB 0.261 31.976 31.700 0.026 0.000 0.788 104 K N -0.990 119.435 120.400 0.041 0.000 2.468 104 K HA 0.521 4.841 4.320 -0.000 0.000 0.252 104 K C -0.711 175.917 176.600 0.047 0.000 0.932 104 K CA -0.605 55.707 56.287 0.041 0.000 0.794 104 K CB 2.371 34.893 32.500 0.037 0.000 1.241 104 K HN -0.076 nan 8.250 nan 0.000 0.428 105 T N -0.455 114.129 114.554 0.050 0.000 2.893 105 T HA 0.632 4.982 4.350 -0.000 0.000 0.291 105 T C -1.139 173.596 174.700 0.060 0.000 1.028 105 T CA -0.926 61.207 62.100 0.055 0.000 0.995 105 T CB 1.287 70.188 68.868 0.055 0.000 1.051 105 T HN 0.347 nan 8.240 nan 0.000 0.470 106 L N 2.112 123.377 121.223 0.069 0.000 2.356 106 L HA 0.544 4.884 4.340 -0.000 0.000 0.277 106 L C 0.372 177.289 176.870 0.079 0.000 0.996 106 L CA 0.162 55.048 54.840 0.077 0.000 0.822 106 L CB 0.957 43.077 42.059 0.102 0.000 1.256 106 L HN 1.005 nan 8.230 nan 0.000 0.413 107 E N 4.090 124.331 120.200 0.068 0.000 2.403 107 E HA -0.284 4.066 4.350 -0.000 0.000 0.241 107 E C 0.916 177.558 176.600 0.071 0.000 1.201 107 E CA 0.740 57.180 56.400 0.067 0.000 0.721 107 E CB -1.423 28.323 29.700 0.077 0.000 1.245 107 E HN 1.237 nan 8.360 nan 0.000 0.392 108 G N -1.484 107.355 108.800 0.065 0.000 2.352 108 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.204 108 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.204 108 G C 0.202 175.144 174.900 0.070 0.000 1.004 108 G CA 0.151 45.288 45.100 0.063 0.000 0.648 108 G HN 0.181 nan 8.290 nan 0.000 0.491 109 M N -0.065 119.588 119.600 0.087 0.000 2.744 109 M HA 0.624 5.103 4.480 -0.000 0.000 0.283 109 M C 0.707 177.058 176.300 0.086 0.000 1.275 109 M CA -0.216 55.143 55.300 0.099 0.000 0.796 109 M CB 1.719 34.409 32.600 0.151 0.000 1.739 109 M HN 0.339 nan 8.290 nan 0.000 0.454 110 G N 0.319 109.170 108.800 0.086 0.000 2.572 110 G HA2 0.669 4.629 3.960 -0.000 0.000 0.261 110 G HA3 0.669 4.629 3.960 -0.000 0.000 0.261 110 G C -1.336 173.583 174.900 0.032 0.000 1.197 110 G CA -0.322 44.815 45.100 0.063 0.000 0.870 110 G HN 0.832 nan 8.290 nan 0.000 0.548 111 A N -0.260 122.540 122.820 -0.034 0.000 2.488 111 A HA 0.637 4.957 4.320 -0.000 0.000 0.295 111 A C -1.189 176.201 177.584 -0.322 0.000 1.045 111 A CA -0.412 51.520 52.037 -0.174 0.000 0.703 111 A CB 1.928 20.851 19.000 -0.128 0.000 1.271 111 A HN 1.136 nan 8.150 nan 0.000 0.400 112 V N 4.126 123.784 119.914 -0.427 0.000 2.638 112 V HA 0.476 4.595 4.120 -0.000 0.000 0.306 112 V C -1.033 174.736 176.094 -0.541 0.000 1.052 112 V CA -0.685 61.368 62.300 -0.410 0.000 0.885 112 V CB 1.907 33.619 31.823 -0.185 0.000 0.999 112 V HN 0.919 nan 8.190 nan 0.000 0.424 113 H N 3.457 122.500 119.070 -0.045 0.000 2.504 113 H HA 0.827 5.383 4.556 -0.000 0.000 0.322 113 H C -0.028 175.261 175.328 -0.066 0.000 1.055 113 H CA -0.244 55.773 56.048 -0.052 0.000 1.231 113 H CB 2.045 31.786 29.762 -0.035 0.000 1.417 113 H HN 0.805 nan 8.280 nan 0.000 0.472 114 A N 3.708 126.530 122.820 0.003 0.000 2.469 114 A HA 0.657 4.976 4.320 -0.000 0.000 0.299 114 A C -0.731 176.832 177.584 -0.036 0.000 1.098 114 A CA -0.780 51.230 52.037 -0.045 0.000 0.737 114 A CB 1.455 20.373 19.000 -0.136 0.000 1.312 114 A HN 0.575 nan 8.150 nan 0.000 0.414 115 L N 0.937 122.136 121.223 -0.041 0.000 2.344 115 L HA 0.516 4.856 4.340 -0.000 0.000 0.272 115 L C 0.567 177.406 176.870 -0.050 0.000 1.035 115 L CA -0.844 53.975 54.840 -0.036 0.000 0.807 115 L CB 1.138 43.182 42.059 -0.025 0.000 1.237 115 L HN 0.760 nan 8.230 nan 0.000 0.442 116 R N 1.079 121.555 120.500 -0.040 0.000 2.537 116 R HA 0.121 4.461 4.340 -0.000 0.000 0.281 116 R C 1.053 177.331 176.300 -0.037 0.000 0.988 116 R CA 1.068 57.144 56.100 -0.039 0.000 1.077 116 R CB -0.006 30.280 30.300 -0.024 0.000 0.932 116 R HN 0.997 nan 8.270 nan 0.000 0.409 117 G N 1.582 110.356 108.800 -0.042 0.000 2.179 117 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 117 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 117 G C 0.070 174.946 174.900 -0.040 0.000 0.977 117 G CA 0.356 45.435 45.100 -0.035 0.000 0.641 117 G HN 0.666 nan 8.290 nan 0.000 0.533 118 E N 0.364 120.531 120.200 -0.055 0.000 2.331 118 E HA 0.443 4.793 4.350 -0.000 0.000 0.272 118 E C 0.236 176.805 176.600 -0.053 0.000 1.036 118 E CA -0.631 55.739 56.400 -0.051 0.000 0.864 118 E CB 0.988 30.653 29.700 -0.059 0.000 1.035 118 E HN 0.115 nan 8.360 nan 0.000 0.408 119 V N 5.871 125.768 119.914 -0.028 0.000 2.313 119 V HA 0.066 4.186 4.120 -0.000 0.000 0.252 119 V C 0.044 176.139 176.094 0.001 0.000 1.112 119 V CA -0.345 61.952 62.300 -0.005 0.000 0.984 119 V CB 0.420 32.242 31.823 -0.002 0.000 1.157 119 V HN 0.449 nan 8.190 nan 0.000 0.493 120 V N 4.251 124.167 119.914 0.003 0.000 2.649 120 V HA 0.330 4.450 4.120 -0.000 0.000 0.292 120 V C 0.544 176.699 176.094 0.101 0.000 1.055 120 V CA 0.102 62.401 62.300 -0.002 0.000 1.023 120 V CB 1.788 33.515 31.823 -0.160 0.000 0.992 120 V HN 0.826 nan 8.190 nan 0.000 0.480 121 S N 4.977 120.703 115.700 0.042 0.000 2.519 121 S HA 0.603 5.073 4.470 -0.000 0.000 0.309 121 S C -0.399 174.215 174.600 0.024 0.000 1.100 121 S CA -0.401 57.821 58.200 0.037 0.000 1.059 121 S CB 1.086 64.298 63.200 0.020 0.000 1.008 121 S HN 0.519 nan 8.310 nan 0.000 0.478 122 I N 3.350 123.930 120.570 0.017 0.000 2.287 122 I HA 0.293 4.462 4.170 -0.000 0.000 0.290 122 I C 0.190 176.405 176.117 0.163 0.000 1.069 122 I CA -0.338 61.001 61.300 0.064 0.000 1.237 122 I CB 0.487 38.524 38.000 0.062 0.000 1.418 122 I HN 0.373 nan 8.210 nan 0.000 0.481 123 K N 7.736 128.213 120.400 0.128 0.000 2.240 123 K HA 0.528 4.848 4.320 -0.000 0.000 0.271 123 K C -1.046 175.655 176.600 0.168 0.000 1.018 123 K CA -0.490 55.877 56.287 0.133 0.000 0.874 123 K CB 0.938 33.402 32.500 -0.060 0.000 1.098 123 K HN 0.469 nan 8.250 nan 0.000 0.458 124 I N 6.708 127.455 120.570 0.295 0.000 2.448 124 I HA 0.290 4.459 4.170 -0.000 0.000 0.281 124 I C -2.460 173.834 176.117 0.296 0.000 1.027 124 I CA -2.809 58.649 61.300 0.262 0.000 1.111 124 I CB 1.177 39.333 38.000 0.259 0.000 1.236 124 I HN 0.489 nan 8.210 nan 0.000 0.452 125 P HA 0.251 nan 4.420 nan 0.000 0.271 125 P C -0.826 176.592 177.300 0.196 0.000 1.216 125 P CA 0.300 63.489 63.100 0.148 0.000 0.776 125 P CB 0.464 32.243 31.700 0.132 0.000 0.881 126 F N -0.899 119.142 119.950 0.153 0.000 2.664 126 F HA 0.813 5.339 4.527 -0.001 0.000 0.317 126 F C -0.758 175.090 175.800 0.079 0.000 1.108 126 F CA -1.282 56.721 58.000 0.004 0.000 0.957 126 F CB 0.903 39.860 39.000 -0.070 0.000 1.365 126 F HN 0.289 nan 8.300 nan 0.000 0.475 127 S N -0.169 115.705 115.700 0.289 0.000 2.599 127 S HA 1.007 5.477 4.470 -0.000 0.000 0.294 127 S C -0.580 174.153 174.600 0.221 0.000 1.094 127 S CA -0.453 57.889 58.200 0.235 0.000 0.931 127 S CB 1.438 64.763 63.200 0.208 0.000 1.093 127 S HN 2.189 nan 8.310 nan 0.000 0.488 128 G N 0.970 109.865 108.800 0.159 0.000 2.238 128 G HA2 0.432 4.392 3.960 -0.000 0.000 0.276 128 G HA3 0.432 4.392 3.960 -0.000 0.000 0.276 128 G C -2.198 172.783 174.900 0.134 0.000 1.744 128 G CA -0.957 44.219 45.100 0.126 0.000 0.912 128 G HN 0.557 nan 8.290 nan 0.000 0.744 129 K N 2.384 122.877 120.400 0.155 0.000 2.601 129 K HA 0.456 4.776 4.320 -0.000 0.000 0.249 129 K C -2.731 174.035 176.600 0.277 0.000 0.966 129 K CA -1.720 54.669 56.287 0.170 0.000 0.827 129 K CB 2.965 35.551 32.500 0.144 0.000 1.178 129 K HN 0.332 nan 8.250 nan 0.000 0.437 130 P HA -0.034 nan 4.420 nan 0.000 0.267 130 P C -0.531 176.810 177.300 0.069 0.000 1.201 130 P CA -0.014 63.133 63.100 0.079 0.000 0.775 130 P CB 0.427 32.132 31.700 0.007 0.000 0.854 131 D N 3.127 123.567 120.400 0.067 0.000 2.583 131 D HA -0.005 4.635 4.640 -0.000 0.000 0.232 131 D C -1.746 174.558 176.300 0.007 0.000 1.128 131 D CA -0.053 53.992 54.000 0.074 0.000 0.859 131 D CB -0.643 40.202 40.800 0.075 0.000 1.169 131 D HN 0.313 nan 8.370 nan 0.000 0.481 132 P HA 0.136 nan 4.420 nan 0.000 0.278 132 P C -0.447 176.739 177.300 -0.190 0.000 1.258 132 P CA -0.620 62.397 63.100 -0.139 0.000 0.811 132 P CB 0.853 32.426 31.700 -0.211 0.000 1.063 133 V N 2.484 122.295 119.914 -0.172 0.000 2.583 133 V HA 0.157 4.277 4.120 -0.000 0.000 0.287 133 V C 0.696 176.650 176.094 -0.233 0.000 1.051 133 V CA -0.159 62.044 62.300 -0.162 0.000 1.010 133 V CB 0.314 32.069 31.823 -0.113 0.000 0.988 133 V HN 0.349 nan 8.190 nan 0.000 0.478 134 I N 4.454 124.893 120.570 -0.218 0.000 2.404 134 I HA 0.549 4.718 4.170 -0.000 0.000 0.293 134 I C 0.246 176.277 176.117 -0.145 0.000 0.992 134 I CA -0.059 61.089 61.300 -0.253 0.000 1.149 134 I CB 1.846 39.702 38.000 -0.240 0.000 1.315 134 I HN 0.827 nan 8.210 nan 0.000 0.446 135 T N 1.347 115.783 114.554 -0.197 0.000 2.900 135 T HA 0.665 5.015 4.350 -0.000 0.000 0.295 135 T C -1.372 173.193 174.700 -0.224 0.000 1.044 135 T CA -0.715 61.326 62.100 -0.099 0.000 0.995 135 T CB 1.682 70.504 68.868 -0.077 0.000 1.072 135 T HN 0.397 nan 8.240 nan 0.000 0.473 136 W N 1.014 122.279 121.300 -0.057 0.000 2.761 136 W HA 0.654 5.314 4.660 -0.000 0.000 0.340 136 W C -0.303 176.189 176.519 -0.046 0.000 1.072 136 W CA -0.528 56.793 57.345 -0.041 0.000 1.215 136 W CB 2.045 31.461 29.460 -0.073 0.000 1.420 136 W HN 0.857 nan 8.180 nan 0.000 0.519 137 Q N 1.511 121.474 119.800 0.272 0.000 2.456 137 Q HA 0.536 4.875 4.340 -0.000 0.000 0.284 137 Q C -1.419 174.680 176.000 0.165 0.000 1.061 137 Q CA -1.461 54.428 55.803 0.143 0.000 0.799 137 Q CB 2.990 31.768 28.738 0.067 0.000 1.445 137 Q HN 0.321 nan 8.270 nan 0.000 0.411 138 K N 0.460 120.887 120.400 0.045 0.000 2.358 138 K HA 0.466 4.786 4.320 -0.000 0.000 0.260 138 K C 0.575 177.142 176.600 -0.056 0.000 0.956 138 K CA 0.359 56.581 56.287 -0.107 0.000 0.834 138 K CB 0.962 33.346 32.500 -0.194 0.000 1.102 138 K HN 0.787 nan 8.250 nan 0.000 0.431 139 G N 3.845 112.617 108.800 -0.046 0.000 2.740 139 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.365 139 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.365 139 G C -0.075 174.827 174.900 0.004 0.000 1.135 139 G CA 0.896 45.996 45.100 -0.000 0.000 0.948 139 G HN 0.621 nan 8.290 nan 0.000 0.629 140 Q N 0.947 120.746 119.800 -0.001 0.000 3.484 140 Q HA 0.518 4.858 4.340 -0.000 0.000 0.255 140 Q C -1.870 174.133 176.000 0.005 0.000 0.909 140 Q CA -0.155 55.649 55.803 0.001 0.000 0.774 140 Q CB 1.315 30.049 28.738 -0.008 0.000 1.431 140 Q HN 0.498 nan 8.270 nan 0.000 0.423 141 D N 0.705 121.112 120.400 0.012 0.000 2.788 141 D HA 0.319 4.959 4.640 -0.000 0.000 0.247 141 D C -1.003 175.311 176.300 0.022 0.000 1.236 141 D CA -0.483 53.528 54.000 0.019 0.000 0.898 141 D CB 1.793 42.610 40.800 0.029 0.000 1.401 141 D HN 0.187 nan 8.370 nan 0.000 0.549 142 L N 1.915 123.150 121.223 0.021 0.000 2.483 142 L HA 0.317 4.657 4.340 -0.000 0.000 0.275 142 L C -0.180 176.697 176.870 0.011 0.000 1.220 142 L CA 0.337 55.191 54.840 0.023 0.000 0.833 142 L CB 0.379 42.449 42.059 0.019 0.000 1.102 142 L HN 0.357 nan 8.230 nan 0.000 0.490 143 I N 2.439 123.007 120.570 -0.004 0.000 2.378 143 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 143 I C -0.410 175.696 176.117 -0.017 0.000 0.992 143 I CA -0.513 60.737 61.300 -0.084 0.000 1.154 143 I CB 1.446 39.248 38.000 -0.330 0.000 1.315 143 I HN 0.541 nan 8.210 nan 0.000 0.448 144 D N 4.108 124.511 120.400 0.005 0.000 2.506 144 D HA 0.291 4.930 4.640 -0.000 0.000 0.254 144 D C -0.552 175.767 176.300 0.032 0.000 1.089 144 D CA -0.595 53.416 54.000 0.019 0.000 1.050 144 D CB 1.184 42.001 40.800 0.028 0.000 1.221 144 D HN 0.359 nan 8.370 nan 0.000 0.589 145 N N 1.421 120.135 118.700 0.025 0.000 2.452 145 N HA 0.041 4.781 4.740 -0.000 0.000 0.266 145 N C 0.017 175.560 175.510 0.055 0.000 1.209 145 N CA 0.255 53.325 53.050 0.034 0.000 0.929 145 N CB 0.293 38.786 38.487 0.011 0.000 1.063 145 N HN 0.404 nan 8.380 nan 0.000 0.472 146 N N -0.061 118.691 118.700 0.087 0.000 3.470 146 N HA 0.385 5.125 4.740 -0.000 0.000 0.361 146 N C 1.058 176.598 175.510 0.050 0.000 1.536 146 N CA -0.675 52.418 53.050 0.072 0.000 0.642 146 N CB -0.362 38.188 38.487 0.105 0.000 2.002 146 N HN 0.211 nan 8.380 nan 0.000 0.620 147 G N -2.529 106.299 108.800 0.047 0.000 2.985 147 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.209 147 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.209 147 G C 0.636 175.551 174.900 0.026 0.000 1.165 147 G CA 0.293 45.409 45.100 0.027 0.000 0.776 147 G HN 0.654 nan 8.290 nan 0.000 0.541 148 H N -1.295 117.695 119.070 -0.133 0.000 2.426 148 H HA 0.258 4.813 4.556 -0.000 0.000 0.286 148 H C -0.295 174.805 175.328 -0.380 0.000 0.990 148 H CA 0.061 55.941 56.048 -0.280 0.000 1.237 148 H CB 0.784 30.280 29.762 -0.444 0.000 1.466 148 H HN 0.248 nan 8.280 nan 0.000 0.525 149 Y N 1.010 121.254 120.300 -0.094 0.000 2.457 149 Y HA 0.367 4.917 4.550 -0.000 0.000 0.333 149 Y C -0.229 175.525 175.900 -0.242 0.000 1.119 149 Y CA -0.898 57.017 58.100 -0.309 0.000 1.143 149 Y CB 1.848 40.135 38.460 -0.288 0.000 1.230 149 Y HN 0.111 nan 8.280 nan 0.000 0.469 150 Q N 1.328 121.053 119.800 -0.125 0.000 2.321 150 Q HA 0.562 4.902 4.340 -0.000 0.000 0.270 150 Q C -2.040 173.855 176.000 -0.176 0.000 1.032 150 Q CA -0.674 55.062 55.803 -0.110 0.000 0.784 150 Q CB 1.833 30.516 28.738 -0.091 0.000 1.264 150 Q HN 0.548 nan 8.270 nan 0.000 0.448 151 V N 5.910 125.740 119.914 -0.139 0.000 2.383 151 V HA 0.459 4.579 4.120 -0.000 0.000 0.275 151 V C 0.048 176.123 176.094 -0.032 0.000 1.036 151 V CA -0.464 61.756 62.300 -0.134 0.000 0.889 151 V CB 1.048 32.822 31.823 -0.081 0.000 0.985 151 V HN 0.772 nan 8.190 nan 0.000 0.459 152 I N 5.147 125.721 120.570 0.007 0.000 2.359 152 I HA 0.480 4.650 4.170 -0.000 0.000 0.294 152 I C -0.587 175.567 176.117 0.062 0.000 0.987 152 I CA -0.532 60.788 61.300 0.035 0.000 1.225 152 I CB 1.832 39.878 38.000 0.076 0.000 1.366 152 I HN 0.289 nan 8.210 nan 0.000 0.466 153 V N 5.011 124.925 119.914 -0.001 0.000 2.482 153 V HA 0.403 4.522 4.120 -0.000 0.000 0.295 153 V C 0.207 176.231 176.094 -0.117 0.000 1.026 153 V CA -0.523 61.783 62.300 0.011 0.000 0.856 153 V CB 1.630 33.495 31.823 0.070 0.000 1.001 153 V HN 0.900 nan 8.190 nan 0.000 0.424 154 T N 1.857 116.224 114.554 -0.311 0.000 2.844 154 T HA 0.461 4.810 4.350 -0.000 0.000 0.274 154 T C 1.141 175.736 174.700 -0.176 0.000 0.991 154 T CA -0.701 61.189 62.100 -0.349 0.000 0.983 154 T CB 1.400 69.844 68.868 -0.706 0.000 1.310 154 T HN 0.457 nan 8.240 nan 0.000 0.596 155 R N 0.437 120.845 120.500 -0.152 0.000 2.120 155 R HA -0.022 4.317 4.340 -0.000 0.000 0.234 155 R C 2.120 178.304 176.300 -0.195 0.000 1.123 155 R CA 1.696 57.754 56.100 -0.070 0.000 0.975 155 R CB -0.432 29.842 30.300 -0.043 0.000 0.866 155 R HN 0.787 nan 8.270 nan 0.000 0.446 156 S N -1.035 114.456 115.700 -0.348 0.000 2.687 156 S HA 0.161 4.630 4.470 -0.000 0.000 0.247 156 S C 0.148 174.350 174.600 -0.663 0.000 1.050 156 S CA -0.914 56.987 58.200 -0.500 0.000 1.063 156 S CB 0.247 63.363 63.200 -0.140 0.000 1.039 156 S HN 0.286 nan 8.310 nan 0.000 0.580 157 F N -0.355 119.264 119.950 -0.552 0.000 2.662 157 F HA 0.864 5.391 4.527 -0.001 0.000 0.312 157 F C -0.829 175.112 175.800 0.235 0.000 1.113 157 F CA -0.818 57.035 58.000 -0.244 0.000 0.951 157 F CB 1.359 40.319 39.000 -0.067 0.000 1.344 157 F HN -0.099 nan 8.300 nan 0.000 0.462 158 T N 0.666 115.627 114.554 0.679 0.000 2.863 158 T HA 0.709 5.059 4.350 -0.000 0.000 0.285 158 T C -1.357 173.753 174.700 0.684 0.000 1.009 158 T CA -0.403 62.059 62.100 0.604 0.000 0.989 158 T CB 1.305 70.527 68.868 0.591 0.000 1.004 158 T HN 0.791 nan 8.240 nan 0.000 0.455 159 S N 3.140 119.137 115.700 0.495 0.000 2.532 159 S HA 0.584 5.054 4.470 -0.000 0.000 0.299 159 S C -1.164 173.369 174.600 -0.112 0.000 1.105 159 S CA -0.646 57.716 58.200 0.270 0.000 1.018 159 S CB 1.376 64.716 63.200 0.234 0.000 1.021 159 S HN 0.712 nan 8.310 nan 0.000 0.483 160 L N 4.993 125.907 121.223 -0.515 0.000 2.260 160 L HA 0.585 4.925 4.340 -0.000 0.000 0.289 160 L C -0.923 175.679 176.870 -0.446 0.000 1.057 160 L CA -0.019 54.291 54.840 -0.884 0.000 0.811 160 L CB 0.515 41.606 42.059 -1.612 0.000 1.184 160 L HN 0.451 nan 8.230 nan 0.000 0.429 161 V N 5.365 125.045 119.914 -0.389 0.000 2.715 161 V HA 0.428 4.548 4.120 -0.000 0.000 0.310 161 V C -0.517 175.351 176.094 -0.376 0.000 1.054 161 V CA -0.442 61.742 62.300 -0.193 0.000 0.928 161 V CB 1.687 33.450 31.823 -0.099 0.000 1.007 161 V HN 0.492 nan 8.190 nan 0.000 0.437 162 F N 4.181 124.037 119.950 -0.157 0.000 2.366 162 F HA 0.387 4.914 4.527 -0.001 0.000 0.328 162 F C -1.390 174.299 175.800 -0.185 0.000 1.180 162 F CA -2.199 55.671 58.000 -0.216 0.000 1.232 162 F CB 0.903 39.774 39.000 -0.216 0.000 1.513 162 F HN 0.374 nan 8.300 nan 0.000 0.540 163 P HA -0.135 nan 4.420 nan 0.000 0.225 163 P C 0.585 177.857 177.300 -0.046 0.000 1.148 163 P CA 1.244 64.314 63.100 -0.049 0.000 0.779 163 P CB 0.351 32.011 31.700 -0.067 0.000 0.780 164 N N -0.419 118.237 118.700 -0.073 0.000 2.336 164 N HA 0.162 4.902 4.740 -0.000 0.000 0.189 164 N C 0.950 176.435 175.510 -0.042 0.000 1.113 164 N CA 0.898 53.911 53.050 -0.061 0.000 0.858 164 N CB 0.173 38.611 38.487 -0.082 0.000 0.970 164 N HN 0.152 nan 8.380 nan 0.000 0.471 165 G N 0.690 109.473 108.800 -0.028 0.000 2.895 165 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.686 165 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.686 165 G C -0.245 174.628 174.900 -0.046 0.000 1.108 165 G CA -0.394 44.687 45.100 -0.031 0.000 0.761 165 G HN 0.222 nan 8.290 nan 0.000 0.611 166 V N -0.723 119.134 119.914 -0.095 0.000 2.811 166 V HA 0.720 4.840 4.120 -0.000 0.000 0.302 166 V C 0.551 176.602 176.094 -0.072 0.000 1.063 166 V CA -0.138 62.068 62.300 -0.157 0.000 1.088 166 V CB 1.353 32.977 31.823 -0.332 0.000 0.982 166 V HN 0.856 nan 8.190 nan 0.000 0.485 167 E N 2.235 122.421 120.200 -0.023 0.000 2.244 167 E HA 0.470 4.820 4.350 -0.000 0.000 0.266 167 E C 0.545 177.153 176.600 0.013 0.000 0.914 167 E CA -0.929 55.482 56.400 0.019 0.000 0.794 167 E CB 2.137 31.887 29.700 0.082 0.000 1.210 167 E HN 0.565 nan 8.360 nan 0.000 0.414 168 R N 1.320 121.827 120.500 0.012 0.000 2.133 168 R HA -0.227 4.113 4.340 -0.000 0.000 0.247 168 R C 1.976 178.296 176.300 0.034 0.000 1.151 168 R CA 2.061 58.168 56.100 0.012 0.000 0.971 168 R CB -0.271 30.037 30.300 0.013 0.000 0.866 168 R HN 0.461 nan 8.270 nan 0.000 0.447 169 K N 0.144 120.578 120.400 0.056 0.000 2.442 169 K HA -0.097 4.223 4.320 -0.000 0.000 0.198 169 K C 0.662 177.339 176.600 0.129 0.000 1.042 169 K CA 1.522 57.853 56.287 0.074 0.000 0.958 169 K CB 0.166 32.704 32.500 0.063 0.000 0.766 169 K HN 0.045 nan 8.250 nan 0.000 0.474 170 D N 1.690 122.184 120.400 0.157 0.000 2.348 170 D HA 0.014 4.653 4.640 -0.000 0.000 0.216 170 D C 0.444 176.893 176.300 0.248 0.000 0.970 170 D CA 0.579 54.746 54.000 0.279 0.000 0.889 170 D CB 0.037 40.910 40.800 0.123 0.000 0.912 170 D HN 0.426 nan 8.370 nan 0.000 0.524 171 A N 0.250 123.132 122.820 0.102 0.000 2.498 171 A HA 0.497 4.817 4.320 -0.000 0.000 0.239 171 A C 1.013 178.627 177.584 0.050 0.000 1.068 171 A CA 0.852 52.920 52.037 0.051 0.000 0.766 171 A CB 0.357 19.361 19.000 0.007 0.000 1.003 171 A HN 0.294 nan 8.150 nan 0.000 0.497 172 G N -0.147 108.622 108.800 -0.051 0.000 2.350 172 G HA2 0.391 4.351 3.960 -0.000 0.000 0.276 172 G HA3 0.391 4.351 3.960 -0.000 0.000 0.276 172 G C -1.257 173.440 174.900 -0.340 0.000 1.313 172 G CA -0.889 44.126 45.100 -0.143 0.000 0.903 172 G HN 0.700 nan 8.290 nan 0.000 0.490 173 F N 0.909 120.781 119.950 -0.132 0.000 2.375 173 F HA 0.639 5.166 4.527 -0.000 0.000 0.361 173 F C -0.480 175.249 175.800 -0.119 0.000 1.117 173 F CA -0.544 57.440 58.000 -0.028 0.000 1.037 173 F CB 1.582 40.576 39.000 -0.009 0.000 1.192 173 F HN 0.332 nan 8.300 nan 0.000 0.452 174 Y N 2.199 122.660 120.300 0.268 0.000 2.330 174 Y HA 0.594 5.143 4.550 -0.000 0.000 0.336 174 Y C -0.187 175.863 175.900 0.251 0.000 1.036 174 Y CA -1.100 57.176 58.100 0.294 0.000 1.125 174 Y CB 1.525 40.208 38.460 0.371 0.000 1.194 174 Y HN 0.186 nan 8.280 nan 0.000 0.469 175 V N 4.955 125.052 119.914 0.305 0.000 2.370 175 V HA 0.395 4.515 4.120 -0.000 0.000 0.283 175 V C -0.549 175.498 176.094 -0.079 0.000 1.023 175 V CA -0.851 61.506 62.300 0.096 0.000 0.857 175 V CB 1.501 33.352 31.823 0.047 0.000 0.985 175 V HN 0.563 nan 8.190 nan 0.000 0.443 176 V N 5.794 125.484 119.914 -0.373 0.000 2.483 176 V HA 0.710 4.829 4.120 -0.000 0.000 0.295 176 V C -0.577 175.238 176.094 -0.465 0.000 1.035 176 V CA -0.183 61.625 62.300 -0.821 0.000 0.896 176 V CB 1.607 32.596 31.823 -1.389 0.000 0.986 176 V HN 1.062 nan 8.190 nan 0.000 0.447 177 C N 6.201 125.233 119.300 -0.446 0.000 2.535 177 C HA 0.913 5.372 4.460 -0.000 0.000 0.319 177 C C -0.000 174.799 174.990 -0.317 0.000 1.171 177 C CA 0.070 58.913 59.018 -0.293 0.000 1.394 177 C CB 0.622 28.240 27.740 -0.204 0.000 1.990 177 C HN 1.303 nan 8.230 nan 0.000 0.466 178 A N 5.099 127.749 122.820 -0.282 0.000 2.343 178 A HA 0.831 5.151 4.320 -0.000 0.000 0.316 178 A C -0.988 176.472 177.584 -0.206 0.000 1.104 178 A CA -0.494 51.354 52.037 -0.315 0.000 0.768 178 A CB 0.892 19.669 19.000 -0.372 0.000 1.213 178 A HN 0.893 nan 8.150 nan 0.000 0.456 179 K N 2.503 122.790 120.400 -0.188 0.000 2.507 179 K HA 0.489 4.809 4.320 -0.000 0.000 0.251 179 K C -1.010 175.524 176.600 -0.111 0.000 0.943 179 K CA -0.504 55.707 56.287 -0.126 0.000 0.794 179 K CB 1.155 33.588 32.500 -0.112 0.000 1.188 179 K HN 0.930 nan 8.250 nan 0.000 0.428 180 N N 1.887 120.538 118.700 -0.081 0.000 3.343 180 N HA 0.263 5.003 4.740 -0.000 0.000 0.330 180 N C 0.296 175.730 175.510 -0.125 0.000 1.560 180 N CA -0.867 52.127 53.050 -0.093 0.000 0.752 180 N CB 0.414 38.866 38.487 -0.058 0.000 1.863 180 N HN 0.588 nan 8.380 nan 0.000 0.636 181 R N -1.033 119.313 120.500 -0.255 0.000 2.240 181 R HA 0.144 4.483 4.340 -0.000 0.000 0.203 181 R C -0.023 176.061 176.300 -0.361 0.000 1.011 181 R CA 0.750 56.643 56.100 -0.344 0.000 1.007 181 R CB -0.550 29.468 30.300 -0.469 0.000 0.911 181 R HN 0.386 nan 8.270 nan 0.000 0.468 182 F N 1.399 121.342 119.950 -0.012 0.000 2.797 182 F HA 0.388 4.915 4.527 -0.001 0.000 0.302 182 F C 1.243 177.034 175.800 -0.014 0.000 1.130 182 F CA 0.543 58.539 58.000 -0.007 0.000 1.387 182 F CB 0.395 39.397 39.000 0.003 0.000 1.107 182 F HN 0.367 nan 8.300 nan 0.000 0.577 183 G N -0.091 108.757 108.800 0.080 0.000 2.361 183 G HA2 0.236 4.196 3.960 -0.000 0.000 0.331 183 G HA3 0.236 4.196 3.960 -0.000 0.000 0.331 183 G C -1.569 173.326 174.900 -0.008 0.000 1.324 183 G CA -1.148 43.975 45.100 0.037 0.000 0.984 183 G HN -0.033 nan 8.290 nan 0.000 0.586 184 I N 0.209 120.765 120.570 -0.024 0.000 2.689 184 I HA 0.658 4.828 4.170 -0.000 0.000 0.299 184 I C -1.152 174.931 176.117 -0.056 0.000 1.059 184 I CA -0.742 60.526 61.300 -0.054 0.000 1.055 184 I CB 2.510 40.477 38.000 -0.055 0.000 1.243 184 I HN 0.575 nan 8.210 nan 0.000 0.425 185 D N 3.646 123.995 120.400 -0.084 0.000 2.947 185 D HA 0.423 5.063 4.640 -0.000 0.000 0.224 185 D C -1.531 174.701 176.300 -0.114 0.000 1.230 185 D CA -0.321 53.627 54.000 -0.085 0.000 0.871 185 D CB 1.919 42.665 40.800 -0.090 0.000 1.671 185 D HN 0.600 nan 8.370 nan 0.000 0.507 186 Q N 1.495 121.238 119.800 -0.095 0.000 2.421 186 Q HA 0.710 5.049 4.340 -0.000 0.000 0.280 186 Q C -1.249 174.702 176.000 -0.081 0.000 1.085 186 Q CA -1.012 54.724 55.803 -0.112 0.000 0.807 186 Q CB 2.630 31.309 28.738 -0.098 0.000 1.405 186 Q HN 0.054 nan 8.270 nan 0.000 0.419 187 K N 1.118 121.464 120.400 -0.090 0.000 2.512 187 K HA 0.551 4.871 4.320 -0.000 0.000 0.263 187 K C -1.155 175.442 176.600 -0.006 0.000 0.966 187 K CA -0.812 55.454 56.287 -0.035 0.000 0.851 187 K CB 2.371 34.856 32.500 -0.026 0.000 1.395 187 K HN 0.802 nan 8.250 nan 0.000 0.440 188 T N 0.747 115.337 114.554 0.059 0.000 2.824 188 T HA 0.469 4.819 4.350 -0.000 0.000 0.280 188 T C -0.450 174.354 174.700 0.173 0.000 0.995 188 T CA -0.585 61.598 62.100 0.139 0.000 1.009 188 T CB 1.352 70.325 68.868 0.174 0.000 0.955 188 T HN 0.162 nan 8.240 nan 0.000 0.452 189 V N 2.941 122.996 119.914 0.234 0.000 2.444 189 V HA 0.349 4.469 4.120 -0.000 0.000 0.294 189 V C 0.136 176.333 176.094 0.173 0.000 1.022 189 V CA -0.927 61.492 62.300 0.198 0.000 0.850 189 V CB 1.618 33.577 31.823 0.227 0.000 0.992 189 V HN 0.885 nan 8.190 nan 0.000 0.426 190 E N 3.712 123.923 120.200 0.018 0.000 2.257 190 E HA 0.356 4.706 4.350 -0.000 0.000 0.278 190 E C -0.958 175.544 176.600 -0.162 0.000 1.049 190 E CA -0.605 55.644 56.400 -0.252 0.000 0.876 190 E CB 1.163 30.633 29.700 -0.384 0.000 1.035 190 E HN 0.538 nan 8.360 nan 0.000 0.419 191 L N 6.058 127.227 121.223 -0.090 0.000 2.289 191 L HA 0.336 4.676 4.340 -0.000 0.000 0.285 191 L C -0.923 175.875 176.870 -0.119 0.000 1.049 191 L CA -0.201 54.588 54.840 -0.085 0.000 0.804 191 L CB 1.189 43.260 42.059 0.019 0.000 1.195 191 L HN 0.588 nan 8.230 nan 0.000 0.428 192 D N 4.061 124.400 120.400 -0.101 0.000 2.433 192 D HA 0.451 5.091 4.640 -0.000 0.000 0.236 192 D C -1.276 175.006 176.300 -0.030 0.000 1.026 192 D CA -0.508 53.470 54.000 -0.036 0.000 0.884 192 D CB 2.281 43.103 40.800 0.037 0.000 1.384 192 D HN 0.311 nan 8.370 nan 0.000 0.477 193 V N 0.358 120.257 119.914 -0.025 0.000 2.483 193 V HA 0.596 4.716 4.120 -0.000 0.000 0.297 193 V C 0.062 176.148 176.094 -0.014 0.000 1.027 193 V CA -0.820 61.458 62.300 -0.036 0.000 0.855 193 V CB 1.091 32.881 31.823 -0.055 0.000 0.995 193 V HN 0.883 nan 8.190 nan 0.000 0.424 194 A N 4.081 126.894 122.820 -0.011 0.000 2.306 194 A HA 0.838 5.157 4.320 -0.000 0.000 0.314 194 A C -0.349 177.228 177.584 -0.012 0.000 1.164 194 A CA -0.435 51.598 52.037 -0.007 0.000 0.822 194 A CB 0.736 19.733 19.000 -0.005 0.000 1.130 194 A HN 1.005 nan 8.150 nan 0.000 0.496 195 D N 0.000 120.395 120.400 -0.009 0.000 6.856 195 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 195 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 195 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 195 D HN 0.000 nan 8.370 nan 0.000 0.683