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 1nc1_1_A DATA FIRST_RESID -1 DATA SEQUENCE FSMKIGIIGA MEEEVTLLRD KIENRQTISL GGCEIYTGQL NGTEVALLKS DATA SEQUENCE GIGKVAAALG ATLLLEHCKP DVIINTGSAG GLAPTLKVGD IVVSDEARYH DATA SEQUENCE DADVTAFGYE YGQLPGCPAG FKADDKLIAA AEACIAELNL NAVRGLIVSG DATA SEQUENCE DAFINGSVGL AKIRHNFPQA IAVEMEATAI AHVCHNFNVP FVVVRAISDV DATA SEQUENCE ADQQSHLSFD EFLAVAAKQS SLMVESLVQK LAHG 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.801 175.800 0.001 0.000 0.967 -1 F CA 0.000 58.001 58.000 0.001 0.000 1.383 -1 F CB 0.000 39.001 39.000 0.001 0.000 1.145 0 S N -0.099 115.676 115.700 0.124 0.000 2.664 0 S HA 0.425 4.895 4.470 0.000 0.000 0.245 0 S C 0.105 174.726 174.600 0.035 0.000 1.019 0 S CA -0.420 57.828 58.200 0.079 0.000 0.996 0 S CB 0.146 63.389 63.200 0.071 0.000 0.878 0 S HN 0.249 nan 8.310 nan 0.000 0.493 1 M N 2.402 122.011 119.600 0.014 0.000 2.318 1 M HA 0.457 4.937 4.480 0.000 0.000 0.347 1 M C -0.820 175.481 176.300 0.002 0.000 1.175 1 M CA -0.336 54.963 55.300 -0.002 0.000 1.075 1 M CB 1.441 34.026 32.600 -0.025 0.000 1.614 1 M HN 0.139 nan 8.290 nan 0.000 0.456 2 K N 4.988 125.390 120.400 0.003 0.000 2.394 2 K HA 0.441 4.761 4.320 0.000 0.000 0.260 2 K C -1.812 174.790 176.600 0.004 0.000 0.967 2 K CA -0.671 55.619 56.287 0.005 0.000 0.855 2 K CB 0.881 33.383 32.500 0.003 0.000 1.101 2 K HN 0.592 nan 8.250 nan 0.000 0.433 3 I N 3.304 123.877 120.570 0.006 0.000 2.304 3 I HA 0.250 4.420 4.170 0.000 0.000 0.291 3 I C 0.760 176.887 176.117 0.016 0.000 1.018 3 I CA -0.262 61.043 61.300 0.009 0.000 1.260 3 I CB 1.413 39.416 38.000 0.006 0.000 1.390 3 I HN 0.598 nan 8.210 nan 0.000 0.475 4 G N 7.003 115.814 108.800 0.017 0.000 2.353 4 G HA2 0.691 4.651 3.960 0.000 0.000 0.284 4 G HA3 0.691 4.651 3.960 0.000 0.000 0.284 4 G C -0.463 174.455 174.900 0.029 0.000 1.172 4 G CA -0.330 44.781 45.100 0.019 0.000 0.854 4 G HN 0.517 nan 8.290 nan 0.000 0.485 5 I N 1.914 122.504 120.570 0.034 0.000 2.498 5 I HA 0.403 4.573 4.170 0.000 0.000 0.290 5 I C -0.563 175.580 176.117 0.043 0.000 1.032 5 I CA -0.623 60.702 61.300 0.042 0.000 1.073 5 I CB 2.307 40.335 38.000 0.047 0.000 1.251 5 I HN 0.216 nan 8.210 nan 0.000 0.426 6 I N 4.712 125.306 120.570 0.040 0.000 2.436 6 I HA 0.625 4.795 4.170 0.000 0.000 0.289 6 I C 0.140 176.283 176.117 0.043 0.000 1.010 6 I CA -0.381 60.940 61.300 0.034 0.000 1.098 6 I CB 2.074 40.081 38.000 0.012 0.000 1.266 6 I HN 0.661 nan 8.210 nan 0.000 0.434 7 G N 2.968 111.800 108.800 0.053 0.000 2.542 7 G HA2 0.602 4.562 3.960 0.000 0.000 0.311 7 G HA3 0.602 4.562 3.960 0.000 0.000 0.311 7 G C 0.219 175.155 174.900 0.059 0.000 1.298 7 G CA -0.207 44.928 45.100 0.059 0.000 0.973 7 G HN 0.711 nan 8.290 nan 0.000 0.487 8 A N 2.052 124.910 122.820 0.063 0.000 1.878 8 A HA 0.391 4.711 4.320 0.000 0.000 0.213 8 A C 1.260 178.885 177.584 0.068 0.000 1.192 8 A CA 0.768 52.842 52.037 0.062 0.000 0.619 8 A CB -0.197 18.846 19.000 0.072 0.000 0.837 8 A HN 0.595 nan 8.150 nan 0.000 0.446 9 M N -1.548 118.099 119.600 0.079 0.000 2.598 9 M HA 0.311 4.791 4.480 0.000 0.000 0.317 9 M C 0.905 177.238 176.300 0.056 0.000 1.201 9 M CA -0.429 54.914 55.300 0.072 0.000 0.971 9 M CB 1.510 34.164 32.600 0.091 0.000 1.657 9 M HN 0.314 nan 8.290 nan 0.000 0.470 10 E N 1.556 121.784 120.200 0.046 0.000 2.049 10 E HA -0.251 4.099 4.350 0.000 0.000 0.198 10 E C 1.512 178.117 176.600 0.007 0.000 1.007 10 E CA 2.384 58.803 56.400 0.031 0.000 0.809 10 E CB 0.080 29.793 29.700 0.023 0.000 0.749 10 E HN 0.636 nan 8.360 nan 0.000 0.450 11 E N 0.523 120.722 120.200 -0.002 0.000 2.204 11 E HA -0.220 4.130 4.350 0.000 0.000 0.195 11 E C 1.776 178.367 176.600 -0.015 0.000 0.990 11 E CA 1.366 57.753 56.400 -0.022 0.000 0.821 11 E CB -0.401 29.270 29.700 -0.048 0.000 0.750 11 E HN 0.553 nan 8.360 nan 0.000 0.477 12 E N 0.588 120.792 120.200 0.008 0.000 2.371 12 E HA -0.048 4.302 4.350 0.000 0.000 0.194 12 E C 1.999 178.609 176.600 0.018 0.000 1.012 12 E CA 0.946 57.357 56.400 0.018 0.000 0.860 12 E CB 0.349 30.077 29.700 0.045 0.000 0.811 12 E HN 0.300 nan 8.360 nan 0.000 0.502 13 V N -3.541 116.382 119.914 0.015 0.000 3.635 13 V HA 0.090 4.210 4.120 0.000 0.000 0.266 13 V C 2.034 178.094 176.094 -0.057 0.000 1.316 13 V CA 0.727 63.032 62.300 0.007 0.000 1.060 13 V CB 0.332 32.195 31.823 0.067 0.000 0.820 13 V HN 0.060 nan 8.190 nan 0.000 0.447 14 T N 1.299 115.815 114.554 -0.063 0.000 2.665 14 T HA -0.183 4.167 4.350 0.000 0.000 0.268 14 T C 1.786 176.430 174.700 -0.093 0.000 1.035 14 T CA 2.738 64.779 62.100 -0.098 0.000 1.151 14 T CB -0.499 68.329 68.868 -0.067 0.000 0.862 14 T HN 0.558 nan 8.240 nan 0.000 0.438 15 L N 0.127 121.314 121.223 -0.060 0.000 2.017 15 L HA -0.017 4.323 4.340 0.000 0.000 0.208 15 L C 2.741 179.580 176.870 -0.052 0.000 1.073 15 L CA 1.250 56.061 54.840 -0.049 0.000 0.745 15 L CB -0.605 41.435 42.059 -0.033 0.000 0.894 15 L HN 0.282 nan 8.230 nan 0.000 0.432 16 L N -0.454 120.742 121.223 -0.046 0.000 2.046 16 L HA -0.214 4.126 4.340 0.000 0.000 0.208 16 L C 2.887 179.717 176.870 -0.066 0.000 1.077 16 L CA 1.198 56.015 54.840 -0.037 0.000 0.747 16 L CB -0.495 41.556 42.059 -0.013 0.000 0.896 16 L HN 0.256 nan 8.230 nan 0.000 0.432 17 R N 0.312 120.734 120.500 -0.130 0.000 2.083 17 R HA -0.197 4.143 4.340 0.000 0.000 0.237 17 R C 1.743 177.943 176.300 -0.166 0.000 1.137 17 R CA 2.004 57.964 56.100 -0.235 0.000 0.951 17 R CB -0.179 29.824 30.300 -0.495 0.000 0.851 17 R HN 0.293 nan 8.270 nan 0.000 0.434 18 D N 0.241 120.563 120.400 -0.130 0.000 2.309 18 D HA -0.115 4.525 4.640 0.000 0.000 0.212 18 D C 1.160 177.427 176.300 -0.056 0.000 0.968 18 D CA 1.145 55.093 54.000 -0.087 0.000 0.882 18 D CB 0.080 40.839 40.800 -0.069 0.000 0.918 18 D HN 0.340 nan 8.370 nan 0.000 0.503 19 K N -0.151 120.220 120.400 -0.048 0.000 2.393 19 K HA 0.166 4.486 4.320 0.000 0.000 0.193 19 K C 0.583 177.173 176.600 -0.017 0.000 1.026 19 K CA -0.120 56.151 56.287 -0.027 0.000 1.064 19 K CB 0.842 33.330 32.500 -0.021 0.000 0.833 19 K HN 0.134 nan 8.250 nan 0.000 0.521 20 I N 2.935 123.493 120.570 -0.020 0.000 2.598 20 I HA -0.063 4.107 4.170 0.000 0.000 0.284 20 I C 0.223 176.344 176.117 0.007 0.000 1.140 20 I CA 0.250 61.551 61.300 0.001 0.000 1.420 20 I CB 0.446 38.455 38.000 0.015 0.000 1.387 20 I HN 0.074 nan 8.210 nan 0.000 0.553 21 E N 6.159 126.367 120.200 0.014 0.000 2.319 21 E HA 0.214 4.564 4.350 0.000 0.000 0.268 21 E C 0.001 176.615 176.600 0.023 0.000 1.050 21 E CA -0.642 55.768 56.400 0.016 0.000 0.878 21 E CB 0.407 30.118 29.700 0.017 0.000 1.066 21 E HN 0.474 nan 8.360 nan 0.000 0.406 22 N N 1.698 120.411 118.700 0.021 0.000 2.710 22 N HA -0.234 4.506 4.740 0.000 0.000 0.249 22 N C -0.496 175.035 175.510 0.034 0.000 1.059 22 N CA 0.814 53.879 53.050 0.025 0.000 0.720 22 N CB -1.004 37.498 38.487 0.025 0.000 0.983 22 N HN 0.526 nan 8.380 nan 0.000 0.544 23 R N 1.015 121.537 120.500 0.037 0.000 2.570 23 R HA 0.075 4.415 4.340 0.000 0.000 0.277 23 R C -0.039 176.302 176.300 0.068 0.000 1.039 23 R CA 0.597 56.732 56.100 0.058 0.000 1.065 23 R CB 0.551 30.880 30.300 0.048 0.000 0.964 23 R HN 0.202 nan 8.270 nan 0.000 0.428 24 Q N 1.614 121.469 119.800 0.091 0.000 2.421 24 Q HA 0.330 4.670 4.340 0.000 0.000 0.280 24 Q C -1.220 174.847 176.000 0.112 0.000 1.085 24 Q CA -0.943 54.909 55.803 0.082 0.000 0.807 24 Q CB 2.890 31.661 28.738 0.054 0.000 1.405 24 Q HN 0.563 nan 8.270 nan 0.000 0.419 25 T N 1.666 116.272 114.554 0.085 0.000 2.824 25 T HA 0.608 4.958 4.350 0.000 0.000 0.282 25 T C -0.402 174.274 174.700 -0.039 0.000 0.993 25 T CA -0.415 61.711 62.100 0.044 0.000 0.967 25 T CB 0.602 69.543 68.868 0.121 0.000 0.960 25 T HN 0.320 nan 8.240 nan 0.000 0.441 26 I N 2.096 122.589 120.570 -0.129 0.000 2.433 26 I HA 0.467 4.637 4.170 0.000 0.000 0.292 26 I C 0.128 176.136 176.117 -0.182 0.000 1.001 26 I CA -0.699 60.525 61.300 -0.128 0.000 1.119 26 I CB 1.978 39.902 38.000 -0.127 0.000 1.289 26 I HN 0.488 nan 8.210 nan 0.000 0.438 27 S N 7.772 123.390 115.700 -0.136 0.000 2.594 27 S HA 0.664 5.134 4.470 0.000 0.000 0.322 27 S C -0.980 173.542 174.600 -0.129 0.000 1.085 27 S CA -0.467 57.657 58.200 -0.127 0.000 1.116 27 S CB 0.365 63.518 63.200 -0.077 0.000 0.979 27 S HN 0.538 nan 8.310 nan 0.000 0.465 28 L N 4.318 125.450 121.223 -0.152 0.000 2.455 28 L HA 0.623 4.963 4.340 0.000 0.000 0.264 28 L C 0.758 177.557 176.870 -0.119 0.000 0.968 28 L CA -0.130 54.620 54.840 -0.150 0.000 0.827 28 L CB 1.538 43.454 42.059 -0.237 0.000 1.317 28 L HN 0.877 nan 8.230 nan 0.000 0.407 29 G N 2.598 111.345 108.800 -0.088 0.000 2.258 29 G HA2 -0.180 3.780 3.960 0.000 0.000 0.274 29 G HA3 -0.180 3.780 3.960 0.000 0.000 0.274 29 G C 0.931 175.796 174.900 -0.059 0.000 1.021 29 G CA 0.720 45.779 45.100 -0.068 0.000 0.798 29 G HN 1.817 nan 8.290 nan 0.000 0.507 30 G N -3.028 105.736 108.800 -0.059 0.000 2.159 30 G HA2 -0.146 3.814 3.960 0.000 0.000 0.256 30 G HA3 -0.146 3.814 3.960 0.000 0.000 0.256 30 G C 0.531 175.399 174.900 -0.053 0.000 0.977 30 G CA 0.653 45.725 45.100 -0.047 0.000 0.652 30 G HN 1.487 nan 8.290 nan 0.000 0.531 31 C N -0.253 119.001 119.300 -0.077 0.000 2.486 31 C HA 0.821 5.281 4.460 0.000 0.000 0.348 31 C C 0.302 175.211 174.990 -0.135 0.000 1.203 31 C CA -0.710 58.253 59.018 -0.092 0.000 1.911 31 C CB 1.910 29.589 27.740 -0.101 0.000 2.340 31 C HN 0.503 nan 8.230 nan 0.000 0.511 32 E N 0.832 120.926 120.200 -0.177 0.000 2.199 32 E HA 0.626 4.976 4.350 0.000 0.000 0.265 32 E C -1.438 174.836 176.600 -0.544 0.000 0.882 32 E CA -0.189 56.011 56.400 -0.333 0.000 0.759 32 E CB 1.383 30.915 29.700 -0.280 0.000 1.148 32 E HN 0.486 nan 8.360 nan 0.000 0.412 33 I N 3.663 123.884 120.570 -0.583 0.000 2.465 33 I HA 0.312 4.482 4.170 0.000 0.000 0.291 33 I C -1.181 174.581 176.117 -0.592 0.000 1.014 33 I CA -0.811 60.187 61.300 -0.503 0.000 1.093 33 I CB 1.053 38.916 38.000 -0.229 0.000 1.267 33 I HN 0.460 nan 8.210 nan 0.000 0.431 34 Y N 3.637 123.937 120.300 0.001 0.000 2.335 34 Y HA 0.522 5.072 4.550 0.000 0.000 0.338 34 Y C 0.663 176.570 175.900 0.011 0.000 0.977 34 Y CA -0.901 57.202 58.100 0.005 0.000 1.114 34 Y CB 1.704 40.166 38.460 0.003 0.000 1.182 34 Y HN 0.498 nan 8.280 nan 0.000 0.463 35 T N -0.289 114.342 114.554 0.128 0.000 2.950 35 T HA 0.964 5.314 4.350 0.000 0.000 0.288 35 T C 0.272 175.020 174.700 0.081 0.000 1.035 35 T CA -0.190 61.961 62.100 0.085 0.000 1.028 35 T CB 1.988 70.890 68.868 0.056 0.000 1.109 35 T HN 1.162 nan 8.240 nan 0.000 0.514 36 G N 0.755 109.590 108.800 0.059 0.000 2.291 36 G HA2 0.391 4.351 3.960 0.000 0.000 0.249 36 G HA3 0.391 4.351 3.960 0.000 0.000 0.249 36 G C -2.136 172.789 174.900 0.042 0.000 1.340 36 G CA -0.895 44.234 45.100 0.048 0.000 1.017 36 G HN 0.878 nan 8.290 nan 0.000 0.470 37 Q N -0.990 118.831 119.800 0.036 0.000 2.377 37 Q HA 0.776 5.116 4.340 0.000 0.000 0.271 37 Q C -1.000 175.015 176.000 0.025 0.000 1.077 37 Q CA -0.607 55.216 55.803 0.032 0.000 0.820 37 Q CB 2.648 31.408 28.738 0.036 0.000 1.347 37 Q HN 0.619 nan 8.270 nan 0.000 0.444 38 L N 2.844 124.079 121.223 0.020 0.000 2.318 38 L HA 0.468 4.808 4.340 0.000 0.000 0.277 38 L C -1.042 175.833 176.870 0.010 0.000 1.008 38 L CA 0.009 54.856 54.840 0.012 0.000 0.846 38 L CB 0.429 42.494 42.059 0.010 0.000 1.220 38 L HN 0.699 nan 8.230 nan 0.000 0.423 39 N N 3.915 122.622 118.700 0.011 0.000 2.740 39 N HA -0.181 4.559 4.740 0.000 0.000 0.248 39 N C 0.992 176.516 175.510 0.022 0.000 1.062 39 N CA 1.371 54.428 53.050 0.012 0.000 0.704 39 N CB -1.239 37.250 38.487 0.003 0.000 0.968 39 N HN 1.138 nan 8.380 nan 0.000 0.547 40 G N -2.998 105.822 108.800 0.034 0.000 2.234 40 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 40 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 40 G C 0.258 175.191 174.900 0.056 0.000 0.987 40 G CA 0.675 45.810 45.100 0.058 0.000 0.625 40 G HN 0.543 nan 8.290 nan 0.000 0.532 41 T N 1.037 115.604 114.554 0.022 0.000 2.799 41 T HA 0.507 4.857 4.350 0.000 0.000 0.286 41 T C 0.065 174.776 174.700 0.019 0.000 0.973 41 T CA -0.202 61.902 62.100 0.006 0.000 1.035 41 T CB 1.886 70.738 68.868 -0.027 0.000 0.932 41 T HN 0.366 nan 8.240 nan 0.000 0.469 42 E N 2.965 123.180 120.200 0.026 0.000 2.415 42 E HA 0.270 4.620 4.350 0.000 0.000 0.260 42 E C -0.263 176.350 176.600 0.022 0.000 1.016 42 E CA -0.205 56.212 56.400 0.029 0.000 0.924 42 E CB 0.053 29.771 29.700 0.031 0.000 0.961 42 E HN 0.485 nan 8.360 nan 0.000 0.459 43 V N 1.169 121.100 119.914 0.029 0.000 3.001 43 V HA 0.972 5.092 4.120 0.000 0.000 0.314 43 V C -0.677 175.442 176.094 0.042 0.000 1.099 43 V CA -0.714 61.605 62.300 0.032 0.000 0.989 43 V CB 1.952 33.796 31.823 0.035 0.000 1.040 43 V HN 0.698 nan 8.190 nan 0.000 0.434 44 A N 3.310 126.155 122.820 0.041 0.000 2.457 44 A HA 0.776 5.096 4.320 0.000 0.000 0.283 44 A C -1.236 176.379 177.584 0.052 0.000 1.166 44 A CA -0.388 51.675 52.037 0.044 0.000 0.740 44 A CB 1.130 20.145 19.000 0.024 0.000 1.181 44 A HN 1.507 nan 8.150 nan 0.000 0.446 45 L N 3.503 124.782 121.223 0.094 0.000 2.280 45 L HA 0.779 5.119 4.340 0.000 0.000 0.287 45 L C -0.974 175.965 176.870 0.113 0.000 1.023 45 L CA -0.616 54.307 54.840 0.137 0.000 0.819 45 L CB 1.278 43.473 42.059 0.227 0.000 1.212 45 L HN 0.664 nan 8.230 nan 0.000 0.420 46 L N 4.903 126.159 121.223 0.056 0.000 2.322 46 L HA 0.545 4.885 4.340 0.000 0.000 0.281 46 L C -0.579 176.319 176.870 0.046 0.000 1.014 46 L CA -0.306 54.527 54.840 -0.012 0.000 0.815 46 L CB 1.246 43.282 42.059 -0.038 0.000 1.247 46 L HN 0.712 nan 8.230 nan 0.000 0.421 47 K N 2.489 122.910 120.400 0.036 0.000 2.292 47 K HA 0.281 4.601 4.320 0.000 0.000 0.270 47 K C 0.707 177.316 176.600 0.015 0.000 1.062 47 K CA 0.301 56.635 56.287 0.078 0.000 0.916 47 K CB 0.950 33.537 32.500 0.145 0.000 1.166 47 K HN 0.860 nan 8.250 nan 0.000 0.458 48 S N 2.737 118.446 115.700 0.015 0.000 2.425 48 S HA 0.198 4.668 4.470 0.000 0.000 0.225 48 S C 0.920 175.520 174.600 -0.000 0.000 1.024 48 S CA 0.262 58.459 58.200 -0.005 0.000 0.951 48 S CB -0.358 62.838 63.200 -0.006 0.000 0.796 48 S HN 0.946 nan 8.310 nan 0.000 0.498 49 G N 0.929 109.740 108.800 0.017 0.000 2.663 49 G HA2 0.026 3.986 3.960 0.000 0.000 0.686 49 G HA3 0.026 3.986 3.960 0.000 0.000 0.686 49 G C -0.881 174.033 174.900 0.024 0.000 1.288 49 G CA -0.523 44.588 45.100 0.018 0.000 0.836 49 G HN 0.299 nan 8.290 nan 0.000 0.584 50 I N 1.850 122.437 120.570 0.027 0.000 2.396 50 I HA 0.675 4.845 4.170 0.000 0.000 0.292 50 I C 1.231 177.361 176.117 0.022 0.000 0.999 50 I CA 1.320 62.641 61.300 0.034 0.000 1.310 50 I CB 0.210 38.233 38.000 0.040 0.000 1.404 50 I HN 2.334 nan 8.210 nan 0.000 0.496 51 G N 5.878 114.693 108.800 0.026 0.000 2.612 51 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 51 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 51 G C 0.368 175.270 174.900 0.004 0.000 1.274 51 G CA -0.434 44.675 45.100 0.015 0.000 0.849 51 G HN 0.593 nan 8.290 nan 0.000 0.595 52 K N -0.429 119.969 120.400 -0.003 0.000 2.032 52 K HA -0.010 4.310 4.320 0.000 0.000 0.209 52 K C 2.605 179.184 176.600 -0.036 0.000 1.048 52 K CA 1.838 58.121 56.287 -0.007 0.000 0.927 52 K CB -0.238 32.247 32.500 -0.026 0.000 0.712 52 K HN 0.330 nan 8.250 nan 0.000 0.441 53 V N 1.067 120.954 119.914 -0.046 0.000 2.379 53 V HA -0.185 3.935 4.120 0.000 0.000 0.245 53 V C 2.268 178.336 176.094 -0.043 0.000 1.044 53 V CA 1.877 64.144 62.300 -0.054 0.000 1.036 53 V CB -0.487 31.305 31.823 -0.052 0.000 0.664 53 V HN 0.364 nan 8.190 nan 0.000 0.453 54 A N 0.113 122.915 122.820 -0.030 0.000 1.902 54 A HA -0.103 4.217 4.320 0.000 0.000 0.217 54 A C 2.408 179.974 177.584 -0.030 0.000 1.181 54 A CA 2.032 54.054 52.037 -0.026 0.000 0.623 54 A CB -0.737 18.255 19.000 -0.013 0.000 0.818 54 A HN 0.548 nan 8.150 nan 0.000 0.443 55 A N -0.224 122.580 122.820 -0.028 0.000 1.930 55 A HA 0.203 4.523 4.320 0.000 0.000 0.217 55 A C 2.485 180.036 177.584 -0.054 0.000 1.175 55 A CA 1.960 53.976 52.037 -0.034 0.000 0.627 55 A CB -0.936 18.047 19.000 -0.028 0.000 0.815 55 A HN 0.999 nan 8.150 nan 0.000 0.443 56 A N -0.190 122.592 122.820 -0.064 0.000 1.877 56 A HA -0.058 4.262 4.320 0.000 0.000 0.216 56 A C 2.221 179.769 177.584 -0.059 0.000 1.186 56 A CA 1.475 53.463 52.037 -0.082 0.000 0.620 56 A CB -0.680 18.253 19.000 -0.112 0.000 0.822 56 A HN 0.625 nan 8.150 nan 0.000 0.443 57 L N -0.520 120.671 121.223 -0.052 0.000 2.012 57 L HA -0.123 4.217 4.340 0.000 0.000 0.210 57 L C 2.492 179.332 176.870 -0.050 0.000 1.073 57 L CA 1.875 56.688 54.840 -0.044 0.000 0.748 57 L CB -0.719 41.315 42.059 -0.042 0.000 0.891 57 L HN 0.408 nan 8.230 nan 0.000 0.431 58 G N -0.959 107.809 108.800 -0.053 0.000 2.421 58 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 58 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 58 G C 1.627 176.487 174.900 -0.067 0.000 1.171 58 G CA 0.757 45.820 45.100 -0.061 0.000 0.775 58 G HN 0.596 nan 8.290 nan 0.000 0.543 59 A N 0.170 122.951 122.820 -0.065 0.000 1.933 59 A HA -0.020 4.300 4.320 0.000 0.000 0.218 59 A C 2.523 180.044 177.584 -0.105 0.000 1.175 59 A CA 2.463 54.454 52.037 -0.077 0.000 0.628 59 A CB -0.906 18.050 19.000 -0.074 0.000 0.814 59 A HN 0.306 nan 8.150 nan 0.000 0.444 60 T N 0.302 114.814 114.554 -0.071 0.000 2.777 60 T HA -0.055 4.295 4.350 0.000 0.000 0.266 60 T C 1.817 176.446 174.700 -0.118 0.000 1.040 60 T CA 1.293 63.351 62.100 -0.070 0.000 1.141 60 T CB -0.319 68.577 68.868 0.047 0.000 0.868 60 T HN 0.355 nan 8.240 nan 0.000 0.444 61 L N 0.288 121.463 121.223 -0.081 0.000 2.017 61 L HA -0.069 4.271 4.340 0.000 0.000 0.208 61 L C 2.473 179.305 176.870 -0.063 0.000 1.073 61 L CA 0.977 55.774 54.840 -0.072 0.000 0.745 61 L CB -0.508 41.495 42.059 -0.094 0.000 0.894 61 L HN 0.241 nan 8.230 nan 0.000 0.432 62 L N -0.199 120.974 121.223 -0.083 0.000 2.042 62 L HA -0.231 4.109 4.340 0.000 0.000 0.210 62 L C 2.307 179.119 176.870 -0.097 0.000 1.076 62 L CA 1.746 56.548 54.840 -0.063 0.000 0.749 62 L CB -0.407 41.612 42.059 -0.067 0.000 0.893 62 L HN 0.114 nan 8.230 nan 0.000 0.432 63 L N -1.007 120.092 121.223 -0.205 0.000 2.027 63 L HA -0.180 4.160 4.340 0.000 0.000 0.206 63 L C 2.579 179.269 176.870 -0.300 0.000 1.074 63 L CA 1.465 56.108 54.840 -0.330 0.000 0.745 63 L CB -0.571 41.082 42.059 -0.677 0.000 0.898 63 L HN 0.286 nan 8.230 nan 0.000 0.433 64 E N -0.483 119.552 120.200 -0.276 0.000 2.072 64 E HA -0.246 4.104 4.350 0.000 0.000 0.191 64 E C 2.089 178.665 176.600 -0.040 0.000 0.985 64 E CA 1.432 57.750 56.400 -0.137 0.000 0.801 64 E CB -0.001 29.664 29.700 -0.058 0.000 0.750 64 E HN 0.409 nan 8.360 nan 0.000 0.452 65 H N -1.912 117.095 119.070 -0.105 0.000 2.355 65 H HA 0.087 4.643 4.556 0.000 0.000 0.303 65 H C 1.304 176.592 175.328 -0.066 0.000 1.061 65 H CA 1.854 57.858 56.048 -0.073 0.000 1.368 65 H CB 0.036 29.756 29.762 -0.071 0.000 1.412 65 H HN 0.239 nan 8.280 nan 0.000 0.523 66 C N 1.221 120.519 119.300 -0.004 0.000 3.038 66 C HA 0.190 4.650 4.460 0.000 0.000 0.279 66 C C 0.149 175.105 174.990 -0.057 0.000 1.276 66 C CA -0.443 58.551 59.018 -0.041 0.000 1.697 66 C CB -0.171 27.580 27.740 0.019 0.000 2.032 66 C HN 0.493 nan 8.230 nan 0.000 0.636 67 K N 0.379 120.734 120.400 -0.075 0.000 3.213 67 K HA -0.178 4.142 4.320 0.000 0.000 0.266 67 K C -2.269 174.304 176.600 -0.045 0.000 0.911 67 K CA 0.627 56.872 56.287 -0.071 0.000 0.684 67 K CB -1.859 30.607 32.500 -0.057 0.000 1.402 67 K HN 0.470 nan 8.250 nan 0.000 0.465 68 P HA 0.036 nan 4.420 nan 0.000 0.270 68 P C 0.481 177.775 177.300 -0.009 0.000 1.223 68 P CA -0.035 63.054 63.100 -0.018 0.000 0.785 68 P CB 0.671 32.363 31.700 -0.013 0.000 0.923 69 D N -0.450 119.951 120.400 0.001 0.000 2.194 69 D HA 0.013 4.653 4.640 0.000 0.000 0.204 69 D C 0.848 177.160 176.300 0.020 0.000 0.964 69 D CA 1.291 55.296 54.000 0.009 0.000 0.846 69 D CB 0.419 41.222 40.800 0.005 0.000 0.962 69 D HN 0.297 nan 8.370 nan 0.000 0.490 70 V N -1.989 117.938 119.914 0.022 0.000 3.159 70 V HA 0.530 4.650 4.120 0.000 0.000 0.308 70 V C -1.224 174.899 176.094 0.049 0.000 1.190 70 V CA -1.083 61.241 62.300 0.040 0.000 1.037 70 V CB 3.001 34.839 31.823 0.025 0.000 1.060 70 V HN -0.222 nan 8.190 nan 0.000 0.437 71 I N 2.465 123.087 120.570 0.087 0.000 2.498 71 I HA 0.608 4.778 4.170 0.000 0.000 0.290 71 I C -1.105 175.082 176.117 0.116 0.000 1.032 71 I CA -0.599 60.756 61.300 0.091 0.000 1.073 71 I CB 1.745 39.805 38.000 0.101 0.000 1.251 71 I HN 0.600 nan 8.210 nan 0.000 0.426 72 I N 5.674 126.293 120.570 0.082 0.000 2.418 72 I HA 0.310 4.480 4.170 0.000 0.000 0.287 72 I C 0.335 176.498 176.117 0.076 0.000 1.008 72 I CA -0.336 61.014 61.300 0.083 0.000 1.104 72 I CB 1.316 39.348 38.000 0.053 0.000 1.264 72 I HN 0.457 nan 8.210 nan 0.000 0.438 73 N N 4.143 122.899 118.700 0.093 0.000 2.426 73 N HA 0.308 5.048 4.740 0.000 0.000 0.257 73 N C -0.732 174.816 175.510 0.063 0.000 1.002 73 N CA -0.025 53.065 53.050 0.067 0.000 0.942 73 N CB 0.908 39.432 38.487 0.061 0.000 1.112 73 N HN 0.627 nan 8.380 nan 0.000 0.499 74 T N 1.900 116.486 114.554 0.054 0.000 2.952 74 T HA 0.805 5.155 4.350 0.000 0.000 0.286 74 T C 0.157 174.891 174.700 0.056 0.000 1.024 74 T CA 0.448 62.578 62.100 0.050 0.000 1.029 74 T CB 1.254 70.147 68.868 0.042 0.000 1.094 74 T HN 0.835 nan 8.240 nan 0.000 0.515 75 G N 1.477 110.310 108.800 0.056 0.000 2.293 75 G HA2 0.272 4.232 3.960 0.000 0.000 0.282 75 G HA3 0.272 4.232 3.960 0.000 0.000 0.282 75 G C -0.507 174.443 174.900 0.082 0.000 1.299 75 G CA -0.034 45.108 45.100 0.070 0.000 1.018 75 G HN 1.354 nan 8.290 nan 0.000 0.478 76 S N -0.643 115.130 115.700 0.123 0.000 2.722 76 S HA 1.018 5.488 4.470 0.000 0.000 0.292 76 S C 0.144 174.846 174.600 0.169 0.000 1.135 76 S CA 0.612 58.906 58.200 0.155 0.000 1.003 76 S CB 1.827 65.163 63.200 0.227 0.000 1.067 76 S HN 2.572 nan 8.310 nan 0.000 0.546 77 A N -0.148 122.771 122.820 0.165 0.000 2.608 77 A HA 0.762 5.082 4.320 0.000 0.000 0.292 77 A C -0.224 177.427 177.584 0.112 0.000 1.066 77 A CA -0.510 51.601 52.037 0.123 0.000 0.676 77 A CB 0.625 19.672 19.000 0.078 0.000 1.277 77 A HN 1.470 nan 8.150 nan 0.000 0.413 78 G N 0.130 108.958 108.800 0.046 0.000 2.339 78 G HA2 0.550 4.510 3.960 0.000 0.000 0.287 78 G HA3 0.550 4.510 3.960 0.000 0.000 0.287 78 G C 0.377 175.286 174.900 0.015 0.000 1.163 78 G CA 0.312 45.418 45.100 0.010 0.000 0.872 78 G HN 1.341 nan 8.290 nan 0.000 0.464 79 G N 0.826 109.645 108.800 0.032 0.000 2.380 79 G HA2 0.422 4.382 3.960 0.000 0.000 0.262 79 G HA3 0.422 4.382 3.960 0.000 0.000 0.262 79 G C 0.641 175.549 174.900 0.013 0.000 1.243 79 G CA -0.496 44.620 45.100 0.026 0.000 0.865 79 G HN 0.557 nan 8.290 nan 0.000 0.513 80 L N 1.714 122.943 121.223 0.011 0.000 2.653 80 L HA 0.303 4.643 4.340 0.000 0.000 0.230 80 L C 1.818 178.698 176.870 0.015 0.000 1.055 80 L CA 0.030 54.875 54.840 0.009 0.000 0.880 80 L CB 0.033 42.096 42.059 0.006 0.000 1.195 80 L HN 0.558 nan 8.230 nan 0.000 0.492 81 A N 1.621 124.452 122.820 0.018 0.000 2.450 81 A HA 0.266 4.586 4.320 0.000 0.000 0.255 81 A C -1.248 176.345 177.584 0.016 0.000 1.096 81 A CA -1.029 51.018 52.037 0.018 0.000 0.778 81 A CB -0.175 18.835 19.000 0.018 0.000 1.031 81 A HN 0.032 nan 8.150 nan 0.000 0.494 82 P HA -0.248 nan 4.420 nan 0.000 0.218 82 P C 1.194 178.502 177.300 0.012 0.000 1.154 82 P CA 2.391 65.499 63.100 0.013 0.000 0.872 82 P CB -0.369 31.338 31.700 0.012 0.000 0.790 83 T N -3.445 111.115 114.554 0.010 0.000 3.160 83 T HA 0.136 4.486 4.350 0.000 0.000 0.257 83 T C 0.925 175.628 174.700 0.006 0.000 1.147 83 T CA -0.095 62.010 62.100 0.007 0.000 1.064 83 T CB -0.824 68.047 68.868 0.005 0.000 0.949 83 T HN -0.015 nan 8.240 nan 0.000 0.526 84 L N 1.709 122.938 121.223 0.010 0.000 2.331 84 L HA 0.477 4.817 4.340 0.000 0.000 0.278 84 L C 0.271 177.146 176.870 0.009 0.000 1.106 84 L CA -0.563 54.282 54.840 0.009 0.000 0.824 84 L CB 1.076 43.144 42.059 0.015 0.000 1.142 84 L HN 0.178 nan 8.230 nan 0.000 0.443 85 K N 2.106 122.505 120.400 -0.002 0.000 2.306 85 K HA 0.508 4.828 4.320 0.000 0.000 0.236 85 K C -0.900 175.683 176.600 -0.028 0.000 1.013 85 K CA -0.791 55.489 56.287 -0.011 0.000 0.857 85 K CB 2.019 34.502 32.500 -0.027 0.000 1.214 85 K HN 0.230 nan 8.250 nan 0.000 0.449 86 V N 2.199 122.081 119.914 -0.054 0.000 2.599 86 V HA 0.155 4.275 4.120 0.000 0.000 0.300 86 V C 1.301 177.299 176.094 -0.160 0.000 1.034 86 V CA 1.911 64.149 62.300 -0.104 0.000 1.115 86 V CB 0.285 31.957 31.823 -0.251 0.000 0.934 86 V HN 1.141 nan 8.190 nan 0.000 0.485 87 G N 3.805 112.543 108.800 -0.103 0.000 2.254 87 G HA2 -0.178 3.782 3.960 0.000 0.000 0.225 87 G HA3 -0.178 3.782 3.960 0.000 0.000 0.225 87 G C 0.001 174.871 174.900 -0.049 0.000 1.003 87 G CA -0.002 45.042 45.100 -0.094 0.000 0.622 87 G HN 0.653 nan 8.290 nan 0.000 0.507 88 D N 0.672 121.050 120.400 -0.036 0.000 2.361 88 D HA 0.496 5.136 4.640 0.000 0.000 0.239 88 D C 1.030 177.328 176.300 -0.003 0.000 1.200 88 D CA 0.154 54.143 54.000 -0.018 0.000 0.915 88 D CB 0.799 41.592 40.800 -0.013 0.000 1.170 88 D HN 0.398 nan 8.370 nan 0.000 0.444 89 I N 0.391 120.961 120.570 -0.000 0.000 2.428 89 I HA 0.240 4.410 4.170 0.000 0.000 0.296 89 I C -0.026 176.099 176.117 0.013 0.000 0.985 89 I CA -0.880 60.425 61.300 0.008 0.000 1.260 89 I CB 1.437 39.440 38.000 0.005 0.000 1.389 89 I HN 0.028 nan 8.210 nan 0.000 0.484 90 V N 3.971 123.898 119.914 0.022 0.000 2.540 90 V HA 0.654 4.774 4.120 0.000 0.000 0.302 90 V C -0.545 175.567 176.094 0.029 0.000 1.035 90 V CA -0.653 61.662 62.300 0.025 0.000 0.873 90 V CB 1.540 33.382 31.823 0.031 0.000 0.992 90 V HN 0.417 nan 8.190 nan 0.000 0.428 91 V N 4.148 124.077 119.914 0.024 0.000 2.448 91 V HA 0.594 4.714 4.120 0.000 0.000 0.295 91 V C 0.573 176.684 176.094 0.029 0.000 1.025 91 V CA -0.076 62.239 62.300 0.024 0.000 0.859 91 V CB 2.002 33.831 31.823 0.010 0.000 0.988 91 V HN 1.192 nan 8.190 nan 0.000 0.431 92 S N 1.793 117.521 115.700 0.046 0.000 2.545 92 S HA 0.258 4.728 4.470 0.000 0.000 0.275 92 S C 0.371 174.984 174.600 0.023 0.000 1.299 92 S CA -0.219 58.017 58.200 0.060 0.000 1.048 92 S CB 1.125 64.406 63.200 0.134 0.000 0.938 92 S HN 0.869 nan 8.310 nan 0.000 0.496 93 D N 0.627 121.041 120.400 0.023 0.000 2.407 93 D HA 0.228 4.868 4.640 0.000 0.000 0.208 93 D C 0.276 176.589 176.300 0.022 0.000 1.083 93 D CA 0.082 54.079 54.000 -0.005 0.000 0.844 93 D CB 0.124 40.923 40.800 -0.003 0.000 0.967 93 D HN 0.756 nan 8.370 nan 0.000 0.506 94 E N -0.842 119.404 120.200 0.076 0.000 2.388 94 E HA 0.591 4.941 4.350 0.000 0.000 0.281 94 E C -2.005 174.678 176.600 0.138 0.000 1.046 94 E CA -0.933 55.542 56.400 0.125 0.000 0.825 94 E CB 1.941 31.684 29.700 0.072 0.000 1.243 94 E HN 0.047 nan 8.360 nan 0.000 0.438 95 A N 3.019 125.939 122.820 0.167 0.000 2.393 95 A HA 0.841 5.161 4.320 0.000 0.000 0.306 95 A C -1.101 176.477 177.584 -0.011 0.000 1.050 95 A CA -0.563 51.511 52.037 0.061 0.000 0.724 95 A CB 1.404 20.428 19.000 0.039 0.000 1.248 95 A HN 0.536 nan 8.150 nan 0.000 0.424 96 R N 0.631 121.041 120.500 -0.149 0.000 2.651 96 R HA 0.400 4.740 4.340 0.000 0.000 0.278 96 R C -1.680 174.449 176.300 -0.285 0.000 1.010 96 R CA -0.603 55.362 56.100 -0.224 0.000 0.896 96 R CB 1.909 32.076 30.300 -0.222 0.000 1.211 96 R HN 0.745 nan 8.270 nan 0.000 0.456 97 Y N 2.000 122.261 120.300 -0.066 0.000 2.402 97 Y HA -0.006 4.544 4.550 0.000 0.000 0.333 97 Y C 1.590 177.416 175.900 -0.124 0.000 1.076 97 Y CA 0.057 58.088 58.100 -0.114 0.000 1.299 97 Y CB 0.590 39.011 38.460 -0.064 0.000 1.197 97 Y HN 0.757 nan 8.280 nan 0.000 0.517 98 H N -1.102 118.016 119.070 0.081 0.000 2.553 98 H HA 0.036 4.592 4.556 0.000 0.000 0.265 98 H C 0.362 175.933 175.328 0.406 0.000 0.964 98 H CA 0.611 56.801 56.048 0.237 0.000 1.156 98 H CB 0.092 29.932 29.762 0.129 0.000 1.411 98 H HN 0.607 nan 8.280 nan 0.000 0.558 99 D N 0.273 120.669 120.400 -0.007 0.000 2.440 99 D HA 0.261 4.901 4.640 0.000 0.000 0.216 99 D C 0.314 176.593 176.300 -0.035 0.000 1.150 99 D CA -0.213 53.819 54.000 0.054 0.000 0.832 99 D CB -0.203 40.546 40.800 -0.086 0.000 0.992 99 D HN 0.434 nan 8.370 nan 0.000 0.502 100 A N 0.350 123.105 122.820 -0.108 0.000 2.290 100 A HA 0.530 4.850 4.320 0.000 0.000 0.310 100 A C -0.835 176.549 177.584 -0.332 0.000 1.202 100 A CA -0.562 51.364 52.037 -0.186 0.000 0.837 100 A CB 0.897 19.809 19.000 -0.147 0.000 1.139 100 A HN 0.071 nan 8.150 nan 0.000 0.509 101 D N 2.382 122.665 120.400 -0.195 0.000 2.375 101 D HA 0.347 4.987 4.640 0.000 0.000 0.241 101 D C -0.856 175.440 176.300 -0.006 0.000 1.361 101 D CA -0.196 53.707 54.000 -0.161 0.000 0.995 101 D CB 1.346 42.147 40.800 0.001 0.000 1.312 101 D HN 0.128 nan 8.370 nan 0.000 0.576 102 V N 3.499 123.436 119.914 0.040 0.000 2.915 102 V HA 0.067 4.187 4.120 0.000 0.000 0.364 102 V C 2.044 178.317 176.094 0.300 0.000 1.354 102 V CA 0.439 62.846 62.300 0.179 0.000 1.213 102 V CB 0.106 31.979 31.823 0.082 0.000 1.268 102 V HN 0.697 nan 8.190 nan 0.000 0.557 103 T N -1.422 113.245 114.554 0.188 0.000 2.881 103 T HA -0.148 4.202 4.350 0.000 0.000 0.270 103 T C 1.982 176.737 174.700 0.091 0.000 1.068 103 T CA 1.480 63.682 62.100 0.170 0.000 1.131 103 T CB -0.107 68.864 68.868 0.171 0.000 0.871 103 T HN 0.509 nan 8.240 nan 0.000 0.479 104 A N 0.778 123.606 122.820 0.013 0.000 2.024 104 A HA 0.135 4.455 4.320 0.000 0.000 0.220 104 A C 1.553 178.934 177.584 -0.339 0.000 1.164 104 A CA 0.889 52.805 52.037 -0.201 0.000 0.643 104 A CB -0.908 17.887 19.000 -0.342 0.000 0.806 104 A HN 0.577 nan 8.150 nan 0.000 0.451 105 F N -1.032 118.990 119.950 0.121 0.000 2.641 105 F HA 0.399 4.926 4.527 0.000 0.000 0.302 105 F C 1.696 177.443 175.800 -0.088 0.000 1.098 105 F CA 0.278 58.331 58.000 0.089 0.000 1.318 105 F CB 0.192 39.348 39.000 0.261 0.000 1.035 105 F HN 0.324 nan 8.300 nan 0.000 0.551 106 G N -0.782 108.050 108.800 0.052 0.000 2.157 106 G HA2 -0.316 3.644 3.960 0.000 0.000 0.248 106 G HA3 -0.316 3.644 3.960 0.000 0.000 0.248 106 G C 0.026 174.831 174.900 -0.159 0.000 0.979 106 G CA -0.415 44.638 45.100 -0.078 0.000 0.650 106 G HN 0.308 nan 8.290 nan 0.000 0.529 107 Y N 0.521 120.878 120.300 0.094 0.000 2.300 107 Y HA 0.522 5.072 4.550 0.000 0.000 0.328 107 Y C 1.058 176.991 175.900 0.055 0.000 1.270 107 Y CA -0.310 57.827 58.100 0.061 0.000 1.352 107 Y CB 0.585 39.078 38.460 0.056 0.000 1.286 107 Y HN 0.253 nan 8.280 nan 0.000 0.536 108 E N 0.956 121.271 120.200 0.192 0.000 2.398 108 E HA -0.049 4.301 4.350 0.000 0.000 0.263 108 E C -1.157 175.542 176.600 0.165 0.000 1.046 108 E CA -0.394 56.094 56.400 0.147 0.000 0.908 108 E CB 0.399 30.167 29.700 0.112 0.000 0.963 108 E HN 0.597 nan 8.360 nan 0.000 0.431 109 Y N 2.999 123.356 120.300 0.094 0.000 2.717 109 Y HA 0.120 4.670 4.550 0.000 0.000 0.330 109 Y C 1.231 177.268 175.900 0.228 0.000 1.217 109 Y CA 1.889 60.058 58.100 0.115 0.000 1.506 109 Y CB 0.517 38.983 38.460 0.011 0.000 1.268 109 Y HN 0.751 nan 8.280 nan 0.000 0.561 110 G N 3.525 112.043 108.800 -0.470 0.000 2.241 110 G HA2 -0.317 3.643 3.960 0.000 0.000 0.244 110 G HA3 -0.317 3.643 3.960 0.000 0.000 0.244 110 G C 0.199 175.144 174.900 0.075 0.000 0.998 110 G CA 0.258 45.343 45.100 -0.025 0.000 0.621 110 G HN 0.796 nan 8.290 nan 0.000 0.519 111 Q N 0.708 120.528 119.800 0.033 0.000 2.259 111 Q HA 0.609 4.949 4.340 0.000 0.000 0.249 111 Q C -0.350 175.629 176.000 -0.035 0.000 0.914 111 Q CA -0.747 55.072 55.803 0.027 0.000 0.904 111 Q CB 0.524 29.296 28.738 0.056 0.000 1.213 111 Q HN 0.160 nan 8.270 nan 0.000 0.428 112 L N 5.372 126.565 121.223 -0.050 0.000 2.322 112 L HA 0.522 4.862 4.340 0.000 0.000 0.279 112 L C -2.173 174.531 176.870 -0.276 0.000 1.036 112 L CA -2.210 52.536 54.840 -0.157 0.000 0.807 112 L CB 0.918 42.948 42.059 -0.048 0.000 1.226 112 L HN 0.669 nan 8.230 nan 0.000 0.433 113 P HA 0.198 nan 4.420 nan 0.000 0.265 113 P C 0.682 177.874 177.300 -0.180 0.000 1.193 113 P CA 0.698 63.448 63.100 -0.582 0.000 0.765 113 P CB 0.633 31.918 31.700 -0.692 0.000 0.823 114 G N 0.922 109.694 108.800 -0.047 0.000 2.195 114 G HA2 -0.219 3.741 3.960 0.000 0.000 0.246 114 G HA3 -0.219 3.741 3.960 0.000 0.000 0.246 114 G C 0.112 175.013 174.900 0.001 0.000 0.984 114 G CA -0.075 45.026 45.100 0.001 0.000 0.633 114 G HN 0.669 nan 8.290 nan 0.000 0.525 115 C N 1.964 121.226 119.300 -0.064 0.000 2.667 115 C HA 0.818 5.278 4.460 0.000 0.000 0.323 115 C C -1.809 173.030 174.990 -0.253 0.000 1.214 115 C CA -1.321 57.596 59.018 -0.169 0.000 1.721 115 C CB 2.050 29.654 27.740 -0.228 0.000 2.275 115 C HN 0.376 nan 8.230 nan 0.000 0.491 116 P HA 0.199 nan 4.420 nan 0.000 0.274 116 P C 0.110 177.112 177.300 -0.496 0.000 1.237 116 P CA 0.142 63.000 63.100 -0.403 0.000 0.793 116 P CB 0.713 32.129 31.700 -0.473 0.000 0.977 117 A N 1.906 124.564 122.820 -0.271 0.000 2.024 117 A HA 0.141 4.461 4.320 0.000 0.000 0.220 117 A C 1.192 178.613 177.584 -0.272 0.000 1.164 117 A CA 1.727 53.655 52.037 -0.181 0.000 0.643 117 A CB -1.020 17.958 19.000 -0.037 0.000 0.806 117 A HN 0.731 nan 8.150 nan 0.000 0.451 118 G N -2.487 106.062 108.800 -0.419 0.000 2.690 118 G HA2 0.537 4.497 3.960 0.000 0.000 0.293 118 G HA3 0.537 4.497 3.960 0.000 0.000 0.293 118 G C -1.236 173.330 174.900 -0.557 0.000 1.399 118 G CA -0.749 44.121 45.100 -0.384 0.000 0.890 118 G HN 0.045 nan 8.290 nan 0.000 0.485 119 F N 0.928 120.836 119.950 -0.071 0.000 2.426 119 F HA 0.453 4.980 4.527 -0.000 0.000 0.348 119 F C 0.725 176.652 175.800 0.213 0.000 1.124 119 F CA -0.764 57.253 58.000 0.028 0.000 1.008 119 F CB 2.229 41.204 39.000 -0.042 0.000 1.139 119 F HN -0.001 nan 8.300 nan 0.000 0.452 120 K N 2.685 123.276 120.400 0.318 0.000 2.297 120 K HA 0.606 4.926 4.320 0.000 0.000 0.286 120 K C 0.102 176.688 176.600 -0.024 0.000 1.053 120 K CA -0.518 55.867 56.287 0.164 0.000 0.940 120 K CB 1.183 33.728 32.500 0.076 0.000 1.019 120 K HN 0.722 nan 8.250 nan 0.000 0.475 121 A N 2.706 125.359 122.820 -0.278 0.000 2.366 121 A HA 0.017 4.337 4.320 0.000 0.000 0.249 121 A C -0.249 177.059 177.584 -0.461 0.000 1.084 121 A CA -0.361 51.162 52.037 -0.857 0.000 0.794 121 A CB 0.233 18.930 19.000 -0.506 0.000 1.034 121 A HN 0.814 nan 8.150 nan 0.000 0.491 122 D N 0.265 120.380 120.400 -0.475 0.000 2.417 122 D HA 0.124 4.764 4.640 0.000 0.000 0.250 122 D C 0.483 176.697 176.300 -0.145 0.000 1.166 122 D CA 0.030 53.896 54.000 -0.224 0.000 0.881 122 D CB 0.585 41.281 40.800 -0.173 0.000 1.164 122 D HN 0.430 nan 8.370 nan 0.000 0.467 123 D N 3.276 123.622 120.400 -0.091 0.000 2.123 123 D HA -0.168 4.472 4.640 0.000 0.000 0.196 123 D C 1.504 177.772 176.300 -0.053 0.000 0.992 123 D CA 1.181 55.144 54.000 -0.062 0.000 0.833 123 D CB 0.182 40.958 40.800 -0.040 0.000 0.954 123 D HN 0.519 nan 8.370 nan 0.000 0.455 124 K N 0.229 120.599 120.400 -0.049 0.000 2.057 124 K HA -0.016 4.304 4.320 0.000 0.000 0.206 124 K C 2.387 178.960 176.600 -0.044 0.000 1.050 124 K CA 0.466 56.730 56.287 -0.039 0.000 0.935 124 K CB -0.087 32.394 32.500 -0.032 0.000 0.715 124 K HN 0.152 nan 8.250 nan 0.000 0.439 125 L N 0.642 121.830 121.223 -0.058 0.000 2.083 125 L HA -0.195 4.145 4.340 0.000 0.000 0.209 125 L C 2.174 179.013 176.870 -0.052 0.000 1.083 125 L CA 0.652 55.459 54.840 -0.055 0.000 0.752 125 L CB -0.495 41.520 42.059 -0.072 0.000 0.899 125 L HN 0.103 nan 8.230 nan 0.000 0.433 126 I N 0.668 121.199 120.570 -0.065 0.000 2.179 126 I HA -0.218 3.952 4.170 0.000 0.000 0.242 126 I C 2.835 178.932 176.117 -0.033 0.000 1.088 126 I CA 1.456 62.726 61.300 -0.050 0.000 1.357 126 I CB -1.409 36.557 38.000 -0.056 0.000 1.051 126 I HN 0.115 nan 8.210 nan 0.000 0.409 127 A N 0.511 123.312 122.820 -0.032 0.000 1.883 127 A HA -0.151 4.169 4.320 0.000 0.000 0.217 127 A C 2.546 180.117 177.584 -0.021 0.000 1.186 127 A CA 2.231 54.253 52.037 -0.024 0.000 0.624 127 A CB -1.140 17.846 19.000 -0.023 0.000 0.822 127 A HN 0.410 nan 8.150 nan 0.000 0.444 128 A N -0.175 122.630 122.820 -0.024 0.000 1.908 128 A HA 0.120 4.440 4.320 0.000 0.000 0.218 128 A C 2.514 180.087 177.584 -0.018 0.000 1.181 128 A CA 2.254 54.278 52.037 -0.022 0.000 0.627 128 A CB -1.055 17.930 19.000 -0.024 0.000 0.818 128 A HN 1.126 nan 8.150 nan 0.000 0.445 129 A N -0.282 122.527 122.820 -0.018 0.000 1.933 129 A HA -0.171 4.149 4.320 0.000 0.000 0.218 129 A C 1.919 179.497 177.584 -0.010 0.000 1.175 129 A CA 1.626 53.656 52.037 -0.012 0.000 0.628 129 A CB -0.481 18.513 19.000 -0.010 0.000 0.814 129 A HN 0.657 nan 8.150 nan 0.000 0.444 130 E N -0.333 119.859 120.200 -0.012 0.000 2.152 130 E HA -0.024 4.326 4.350 0.000 0.000 0.192 130 E C 2.288 178.882 176.600 -0.010 0.000 0.983 130 E CA 0.698 57.092 56.400 -0.010 0.000 0.818 130 E CB -0.240 29.454 29.700 -0.010 0.000 0.758 130 E HN 0.621 nan 8.360 nan 0.000 0.467 131 A N 0.921 123.734 122.820 -0.012 0.000 1.902 131 A HA -0.184 4.136 4.320 0.000 0.000 0.217 131 A C 2.407 179.985 177.584 -0.011 0.000 1.181 131 A CA 1.083 53.114 52.037 -0.011 0.000 0.623 131 A CB -0.824 18.168 19.000 -0.013 0.000 0.818 131 A HN 0.338 nan 8.150 nan 0.000 0.443 132 C N -0.773 118.521 119.300 -0.011 0.000 2.425 132 C HA -0.047 4.413 4.460 0.000 0.000 0.277 132 C C 2.552 177.537 174.990 -0.009 0.000 1.280 132 C CA 0.864 59.876 59.018 -0.010 0.000 1.744 132 C CB -1.327 26.407 27.740 -0.010 0.000 1.989 132 C HN 0.626 nan 8.230 nan 0.000 0.491 133 I N 1.300 121.866 120.570 -0.008 0.000 2.226 133 I HA -0.210 3.960 4.170 0.000 0.000 0.245 133 I C 2.742 178.855 176.117 -0.008 0.000 1.100 133 I CA 1.638 62.934 61.300 -0.007 0.000 1.374 133 I CB -0.488 37.509 38.000 -0.006 0.000 1.057 133 I HN 0.276 nan 8.210 nan 0.000 0.413 134 A N 0.326 123.141 122.820 -0.007 0.000 1.933 134 A HA -0.213 4.107 4.320 0.000 0.000 0.218 134 A C 2.164 179.744 177.584 -0.007 0.000 1.175 134 A CA 1.609 53.642 52.037 -0.007 0.000 0.628 134 A CB -0.532 18.463 19.000 -0.007 0.000 0.814 134 A HN 0.462 nan 8.150 nan 0.000 0.444 135 E N -0.449 119.746 120.200 -0.008 0.000 2.208 135 E HA -0.013 4.337 4.350 0.000 0.000 0.193 135 E C 1.475 178.070 176.600 -0.008 0.000 0.988 135 E CA 0.684 57.079 56.400 -0.008 0.000 0.828 135 E CB -0.132 29.562 29.700 -0.009 0.000 0.763 135 E HN 0.602 nan 8.360 nan 0.000 0.478 136 L N 0.377 121.595 121.223 -0.009 0.000 2.567 136 L HA 0.089 4.429 4.340 0.000 0.000 0.225 136 L C 0.362 177.226 176.870 -0.010 0.000 1.119 136 L CA -0.190 54.644 54.840 -0.010 0.000 0.871 136 L CB -0.167 41.886 42.059 -0.010 0.000 1.036 136 L HN 0.144 nan 8.230 nan 0.000 0.459 137 N N 0.919 119.614 118.700 -0.009 0.000 2.738 137 N HA -0.201 4.539 4.740 0.000 0.000 0.249 137 N C -0.803 174.700 175.510 -0.011 0.000 1.047 137 N CA 0.443 53.487 53.050 -0.010 0.000 0.707 137 N CB -1.217 37.265 38.487 -0.009 0.000 0.937 137 N HN 0.260 nan 8.380 nan 0.000 0.545 138 L N -0.427 120.789 121.223 -0.011 0.000 2.358 138 L HA 0.481 4.821 4.340 0.000 0.000 0.268 138 L C 0.853 177.716 176.870 -0.011 0.000 1.032 138 L CA -1.173 53.659 54.840 -0.013 0.000 0.805 138 L CB 1.091 43.142 42.059 -0.013 0.000 1.253 138 L HN 0.262 nan 8.230 nan 0.000 0.452 139 N N 0.708 119.400 118.700 -0.013 0.000 2.455 139 N HA 0.663 5.403 4.740 0.000 0.000 0.280 139 N C -1.133 174.373 175.510 -0.007 0.000 1.055 139 N CA -0.073 52.971 53.050 -0.010 0.000 0.961 139 N CB 1.417 39.897 38.487 -0.012 0.000 1.121 139 N HN 0.761 nan 8.380 nan 0.000 0.476 140 A N 1.856 124.674 122.820 -0.003 0.000 2.602 140 A HA 0.736 5.056 4.320 0.000 0.000 0.290 140 A C -1.621 175.965 177.584 0.003 0.000 1.114 140 A CA -0.589 51.449 52.037 0.001 0.000 0.683 140 A CB 1.177 20.178 19.000 0.001 0.000 1.281 140 A HN 0.417 nan 8.150 nan 0.000 0.416 141 V N 0.784 120.702 119.914 0.007 0.000 2.760 141 V HA 0.633 4.753 4.120 0.000 0.000 0.309 141 V C -0.200 175.901 176.094 0.011 0.000 1.077 141 V CA -0.728 61.577 62.300 0.009 0.000 0.910 141 V CB 1.879 33.709 31.823 0.012 0.000 1.008 141 V HN 0.948 nan 8.190 nan 0.000 0.424 142 R N 1.740 122.246 120.500 0.010 0.000 2.532 142 R HA 0.839 5.179 4.340 0.000 0.000 0.295 142 R C -0.014 176.295 176.300 0.015 0.000 0.968 142 R CA 0.468 56.574 56.100 0.011 0.000 0.916 142 R CB 1.923 32.225 30.300 0.004 0.000 1.124 142 R HN 1.110 nan 8.270 nan 0.000 0.463 143 G N 2.181 110.992 108.800 0.020 0.000 2.344 143 G HA2 0.082 4.042 3.960 0.000 0.000 0.282 143 G HA3 0.082 4.042 3.960 0.000 0.000 0.282 143 G C -1.985 172.935 174.900 0.033 0.000 1.281 143 G CA -0.822 44.293 45.100 0.025 0.000 0.877 143 G HN 0.539 nan 8.290 nan 0.000 0.494 144 L N 0.983 122.228 121.223 0.037 0.000 2.360 144 L HA 0.702 5.042 4.340 0.000 0.000 0.276 144 L C -0.076 176.805 176.870 0.019 0.000 1.121 144 L CA -0.195 54.665 54.840 0.033 0.000 0.845 144 L CB 0.110 42.196 42.059 0.044 0.000 1.143 144 L HN 0.384 nan 8.230 nan 0.000 0.452 145 I N 6.245 126.823 120.570 0.014 0.000 2.378 145 I HA 0.391 4.561 4.170 0.000 0.000 0.291 145 I C -0.495 175.598 176.117 -0.041 0.000 0.992 145 I CA -0.976 60.327 61.300 0.006 0.000 1.154 145 I CB 1.787 39.807 38.000 0.034 0.000 1.315 145 I HN 0.503 nan 8.210 nan 0.000 0.448 146 V N 2.286 122.170 119.914 -0.051 0.000 2.513 146 V HA 0.708 4.828 4.120 0.000 0.000 0.299 146 V C -0.123 176.020 176.094 0.082 0.000 1.035 146 V CA -0.247 62.007 62.300 -0.078 0.000 0.889 146 V CB 1.536 33.235 31.823 -0.206 0.000 0.988 146 V HN 0.702 nan 8.190 nan 0.000 0.440 147 S N 2.275 118.001 115.700 0.043 0.000 2.607 147 S HA 1.007 5.477 4.470 0.000 0.000 0.303 147 S C 0.148 174.664 174.600 -0.141 0.000 1.086 147 S CA -0.142 58.095 58.200 0.061 0.000 0.995 147 S CB 1.792 65.013 63.200 0.035 0.000 1.084 147 S HN 1.589 nan 8.310 nan 0.000 0.507 148 G N -0.135 108.573 108.800 -0.154 0.000 2.623 148 G HA2 0.488 4.449 3.960 0.000 0.000 0.290 148 G HA3 0.488 4.449 3.960 0.000 0.000 0.290 148 G C -1.643 173.226 174.900 -0.052 0.000 1.437 148 G CA -0.629 44.265 45.100 -0.343 0.000 0.798 148 G HN 0.501 nan 8.290 nan 0.000 0.488 149 D N 0.593 120.968 120.400 -0.042 0.000 2.690 149 D HA 0.501 5.141 4.640 0.000 0.000 0.236 149 D C 0.499 176.833 176.300 0.055 0.000 1.218 149 D CA 0.505 54.511 54.000 0.010 0.000 0.829 149 D CB 0.574 41.367 40.800 -0.013 0.000 1.009 149 D HN 0.660 nan 8.370 nan 0.000 0.482 150 A N 0.308 123.189 122.820 0.101 0.000 2.449 150 A HA 0.500 4.820 4.320 0.000 0.000 0.302 150 A C -1.134 176.533 177.584 0.139 0.000 1.048 150 A CA -0.793 51.322 52.037 0.130 0.000 0.708 150 A CB 1.085 20.171 19.000 0.143 0.000 1.274 150 A HN 0.130 nan 8.150 nan 0.000 0.410 151 F N 3.078 123.028 119.950 -0.001 0.000 2.421 151 F HA 0.555 5.082 4.527 0.000 0.000 0.358 151 F C -0.378 175.411 175.800 -0.019 0.000 1.115 151 F CA -0.581 57.388 58.000 -0.052 0.000 1.160 151 F CB 0.290 39.213 39.000 -0.128 0.000 1.123 151 F HN 0.395 nan 8.300 nan 0.000 0.508 152 I N 6.193 126.410 120.570 -0.588 0.000 2.452 152 I HA 0.076 4.247 4.170 0.000 0.000 0.287 152 I C 0.439 176.265 176.117 -0.485 0.000 1.079 152 I CA 0.536 61.597 61.300 -0.398 0.000 1.387 152 I CB 0.464 38.278 38.000 -0.311 0.000 1.404 152 I HN 0.658 nan 8.210 nan 0.000 0.522 153 N N 4.979 123.588 118.700 -0.152 0.000 2.610 153 N HA 0.364 5.104 4.740 0.000 0.000 0.307 153 N C 0.323 175.839 175.510 0.010 0.000 1.813 153 N CA 0.144 53.193 53.050 -0.002 0.000 0.901 153 N CB 0.248 38.844 38.487 0.182 0.000 1.354 153 N HN 0.935 nan 8.380 nan 0.000 0.491 154 G N 0.667 109.449 108.800 -0.029 0.000 2.645 154 G HA2 -0.289 3.671 3.960 0.000 0.000 0.239 154 G HA3 -0.289 3.671 3.960 0.000 0.000 0.239 154 G C 0.048 174.944 174.900 -0.005 0.000 1.331 154 G CA -0.090 45.004 45.100 -0.010 0.000 0.890 154 G HN 0.817 nan 8.290 nan 0.000 0.572 155 S N -3.379 112.321 115.700 0.001 0.000 3.790 155 S HA -0.273 4.197 4.470 0.000 0.000 0.628 155 S C 1.775 176.372 174.600 -0.004 0.000 2.348 155 S CA 2.600 60.801 58.200 0.002 0.000 3.927 155 S CB -1.429 61.776 63.200 0.009 0.000 0.236 155 S HN 2.469 nan 8.310 nan 0.000 0.953 156 V N 2.367 122.280 119.914 -0.001 0.000 2.548 156 V HA 0.171 4.291 4.120 0.000 0.000 0.249 156 V C 2.498 178.592 176.094 -0.000 0.000 1.055 156 V CA 3.019 65.316 62.300 -0.004 0.000 1.065 156 V CB -1.190 30.633 31.823 0.000 0.000 0.681 156 V HN 1.082 nan 8.190 nan 0.000 0.462 157 G N -0.037 108.765 108.800 0.003 0.000 2.433 157 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 157 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 157 G C 1.510 176.387 174.900 -0.039 0.000 1.186 157 G CA 1.249 46.348 45.100 -0.001 0.000 0.779 157 G HN 0.482 nan 8.290 nan 0.000 0.543 158 L N 1.425 122.620 121.223 -0.046 0.000 2.017 158 L HA 0.145 4.485 4.340 0.000 0.000 0.208 158 L C 3.117 179.971 176.870 -0.026 0.000 1.073 158 L CA 2.217 57.024 54.840 -0.055 0.000 0.745 158 L CB -0.867 41.165 42.059 -0.044 0.000 0.894 158 L HN 0.250 nan 8.230 nan 0.000 0.432 159 A N -0.693 122.119 122.820 -0.013 0.000 1.908 159 A HA -0.290 4.030 4.320 0.000 0.000 0.218 159 A C 2.468 180.060 177.584 0.013 0.000 1.181 159 A CA 2.098 54.135 52.037 -0.001 0.000 0.627 159 A CB -0.666 18.326 19.000 -0.014 0.000 0.818 159 A HN 0.500 nan 8.150 nan 0.000 0.445 160 K N -0.417 119.984 120.400 0.002 0.000 2.063 160 K HA -0.116 4.204 4.320 0.000 0.000 0.208 160 K C 1.834 178.472 176.600 0.063 0.000 1.048 160 K CA 1.635 57.930 56.287 0.014 0.000 0.928 160 K CB -0.322 32.194 32.500 0.026 0.000 0.713 160 K HN 0.533 nan 8.250 nan 0.000 0.442 161 I N 0.620 121.219 120.570 0.049 0.000 2.142 161 I HA -0.295 3.875 4.170 0.000 0.000 0.240 161 I C 2.459 178.658 176.117 0.136 0.000 1.078 161 I CA 1.308 62.668 61.300 0.101 0.000 1.343 161 I CB -0.230 37.722 38.000 -0.079 0.000 1.046 161 I HN 0.158 nan 8.210 nan 0.000 0.405 162 R N -0.523 120.020 120.500 0.071 0.000 2.127 162 R HA -0.215 4.125 4.340 0.000 0.000 0.238 162 R C 2.404 178.739 176.300 0.057 0.000 1.134 162 R CA 1.320 57.459 56.100 0.065 0.000 0.975 162 R CB -0.585 29.739 30.300 0.041 0.000 0.865 162 R HN 0.530 nan 8.270 nan 0.000 0.447 163 H N 0.609 119.653 119.070 -0.044 0.000 2.363 163 H HA 0.014 4.570 4.556 0.000 0.000 0.301 163 H C 1.283 176.507 175.328 -0.175 0.000 1.074 163 H CA 1.136 57.128 56.048 -0.093 0.000 1.354 163 H CB 0.328 30.028 29.762 -0.102 0.000 1.397 163 H HN 0.135 nan 8.280 nan 0.000 0.516 164 N N 0.054 118.648 118.700 -0.177 0.000 2.333 164 N HA -0.069 4.672 4.740 0.000 0.000 0.178 164 N C -0.284 174.749 175.510 -0.796 0.000 1.018 164 N CA 0.643 53.348 53.050 -0.575 0.000 0.882 164 N CB 0.185 38.227 38.487 -0.741 0.000 0.984 164 N HN 0.184 nan 8.380 nan 0.000 0.434 165 F N -0.257 119.686 119.950 -0.011 0.000 2.584 165 F HA 0.386 4.913 4.527 -0.000 0.000 0.328 165 F C -1.804 173.990 175.800 -0.010 0.000 1.407 165 F CA -1.833 56.174 58.000 0.012 0.000 1.145 165 F CB 1.845 40.885 39.000 0.067 0.000 1.440 165 F HN -0.171 nan 8.300 nan 0.000 0.580 166 P HA -0.242 nan 4.420 nan 0.000 0.218 166 P C 1.595 178.927 177.300 0.054 0.000 1.146 166 P CA 1.403 64.518 63.100 0.025 0.000 0.820 166 P CB 0.202 31.881 31.700 -0.033 0.000 0.778 167 Q N -0.918 118.931 119.800 0.082 0.000 2.360 167 Q HA 0.138 4.478 4.340 0.000 0.000 0.202 167 Q C 0.544 176.592 176.000 0.080 0.000 0.915 167 Q CA 0.147 55.993 55.803 0.071 0.000 0.943 167 Q CB -0.460 28.319 28.738 0.068 0.000 1.064 167 Q HN 0.027 nan 8.270 nan 0.000 0.511 168 A N 1.960 124.846 122.820 0.110 0.000 2.520 168 A HA 0.276 4.596 4.320 0.000 0.000 0.245 168 A C 0.989 178.600 177.584 0.044 0.000 1.072 168 A CA -0.179 51.902 52.037 0.073 0.000 0.761 168 A CB -0.080 18.964 19.000 0.073 0.000 1.004 168 A HN 0.496 nan 8.150 nan 0.000 0.499 169 I N -0.215 120.374 120.570 0.031 0.000 3.427 169 I HA 0.592 4.762 4.170 0.000 0.000 0.288 169 I C 0.684 176.813 176.117 0.020 0.000 1.249 169 I CA 0.695 62.010 61.300 0.025 0.000 1.421 169 I CB -0.243 37.772 38.000 0.025 0.000 1.086 169 I HN 0.711 nan 8.210 nan 0.000 0.448 170 A N -0.241 122.588 122.820 0.016 0.000 2.586 170 A HA 0.787 5.107 4.320 0.000 0.000 0.291 170 A C -1.562 176.024 177.584 0.004 0.000 1.062 170 A CA -0.282 51.763 52.037 0.013 0.000 0.666 170 A CB 1.250 20.265 19.000 0.026 0.000 1.281 170 A HN 0.309 nan 8.150 nan 0.000 0.421 171 V N 0.945 120.857 119.914 -0.003 0.000 2.760 171 V HA 0.858 4.978 4.120 0.000 0.000 0.309 171 V C -0.899 175.207 176.094 0.019 0.000 1.077 171 V CA 0.085 62.386 62.300 0.002 0.000 0.910 171 V CB 1.798 33.578 31.823 -0.071 0.000 1.008 171 V HN 1.506 nan 8.190 nan 0.000 0.424 172 E N 5.449 125.686 120.200 0.062 0.000 2.233 172 E HA 0.534 4.884 4.350 0.000 0.000 0.223 172 E C -0.496 176.157 176.600 0.088 0.000 1.048 172 E CA -0.603 55.838 56.400 0.067 0.000 0.883 172 E CB 1.060 30.806 29.700 0.076 0.000 1.925 172 E HN 0.417 nan 8.360 nan 0.000 0.460 173 M N -0.564 119.083 119.600 0.079 0.000 2.340 173 M HA 0.361 4.841 4.480 0.000 0.000 0.345 173 M C -0.147 176.183 176.300 0.050 0.000 1.008 173 M CA 0.267 55.608 55.300 0.069 0.000 0.987 173 M CB 0.698 33.342 32.600 0.074 0.000 1.598 173 M HN 0.455 nan 8.290 nan 0.000 0.569 174 E N 0.025 120.248 120.200 0.038 0.000 2.505 174 E HA 0.314 4.664 4.350 0.000 0.000 0.212 174 E C 1.807 178.390 176.600 -0.028 0.000 0.825 174 E CA 0.619 57.027 56.400 0.013 0.000 1.333 174 E CB -0.026 29.683 29.700 0.014 0.000 1.319 174 E HN 0.270 nan 8.360 nan 0.000 0.658 175 A N 0.813 123.616 122.820 -0.028 0.000 1.896 175 A HA -0.290 4.030 4.320 0.000 0.000 0.220 175 A C 2.223 179.690 177.584 -0.196 0.000 1.206 175 A CA 2.671 54.663 52.037 -0.075 0.000 0.647 175 A CB -1.332 17.657 19.000 -0.018 0.000 0.828 175 A HN 0.281 nan 8.150 nan 0.000 0.455 176 T N -0.105 114.326 114.554 -0.205 0.000 2.915 176 T HA 0.144 4.494 4.350 0.000 0.000 0.269 176 T C 2.070 176.517 174.700 -0.421 0.000 1.071 176 T CA 1.251 63.107 62.100 -0.408 0.000 1.132 176 T CB -0.319 68.174 68.868 -0.626 0.000 0.878 176 T HN 0.635 nan 8.240 nan 0.000 0.479 177 A N 1.211 123.956 122.820 -0.126 0.000 1.929 177 A HA 0.100 4.420 4.320 0.000 0.000 0.216 177 A C 2.235 179.696 177.584 -0.204 0.000 1.176 177 A CA 0.825 52.839 52.037 -0.038 0.000 0.628 177 A CB -0.615 18.397 19.000 0.021 0.000 0.816 177 A HN 0.495 nan 8.150 nan 0.000 0.444 178 I N -0.220 120.212 120.570 -0.230 0.000 2.252 178 I HA -0.250 3.920 4.170 0.000 0.000 0.245 178 I C 2.943 178.787 176.117 -0.454 0.000 1.102 178 I CA 0.983 62.128 61.300 -0.258 0.000 1.385 178 I CB -0.274 37.607 38.000 -0.199 0.000 1.064 178 I HN 0.349 nan 8.210 nan 0.000 0.414 179 A N -0.136 122.230 122.820 -0.756 0.000 1.902 179 A HA -0.295 4.025 4.320 0.000 0.000 0.217 179 A C 2.216 179.275 177.584 -0.875 0.000 1.181 179 A CA 1.922 53.206 52.037 -1.256 0.000 0.623 179 A CB -1.133 17.098 19.000 -1.283 0.000 0.818 179 A HN 0.564 nan 8.150 nan 0.000 0.443 180 H N -0.796 117.567 119.070 -1.178 0.000 2.321 180 H HA -0.102 4.454 4.556 0.000 0.000 0.300 180 H C 1.949 177.062 175.328 -0.357 0.000 1.087 180 H CA 1.546 56.869 56.048 -1.207 0.000 1.319 180 H CB 0.097 29.356 29.762 -0.837 0.000 1.379 180 H HN 0.207 nan 8.280 nan 0.000 0.501 181 V N 0.056 119.909 119.914 -0.103 0.000 2.343 181 V HA -0.318 3.802 4.120 0.000 0.000 0.247 181 V C 2.834 179.061 176.094 0.222 0.000 1.051 181 V CA 1.610 63.953 62.300 0.072 0.000 1.036 181 V CB -0.593 31.244 31.823 0.024 0.000 0.654 181 V HN 0.682 nan 8.190 nan 0.000 0.451 182 C N -0.486 118.857 119.300 0.072 0.000 2.425 182 C HA -0.187 4.273 4.460 0.000 0.000 0.277 182 C C 2.706 177.845 174.990 0.248 0.000 1.280 182 C CA 1.292 60.407 59.018 0.161 0.000 1.744 182 C CB -1.411 26.398 27.740 0.115 0.000 1.989 182 C HN 0.715 nan 8.230 nan 0.000 0.491 183 H N 1.237 120.376 119.070 0.114 0.000 2.321 183 H HA -0.121 4.435 4.556 0.000 0.000 0.300 183 H C 1.732 177.157 175.328 0.161 0.000 1.087 183 H CA 2.116 58.283 56.048 0.199 0.000 1.319 183 H CB -0.367 29.567 29.762 0.288 0.000 1.379 183 H HN 0.363 nan 8.280 nan 0.000 0.501 184 N N 0.052 118.860 118.700 0.181 0.000 2.289 184 N HA -0.112 4.628 4.740 0.000 0.000 0.184 184 N C 1.229 176.611 175.510 -0.213 0.000 1.016 184 N CA 0.950 53.982 53.050 -0.029 0.000 0.872 184 N CB -0.368 38.112 38.487 -0.012 0.000 0.973 184 N HN 0.294 nan 8.380 nan 0.000 0.433 185 F N -0.288 119.669 119.950 0.011 0.000 2.727 185 F HA 0.196 4.723 4.527 -0.000 0.000 0.302 185 F C 0.791 176.589 175.800 -0.004 0.000 1.097 185 F CA -0.265 57.737 58.000 0.003 0.000 1.330 185 F CB -0.127 38.880 39.000 0.012 0.000 1.084 185 F HN -0.069 nan 8.300 nan 0.000 0.578 186 N N 0.422 119.195 118.700 0.122 0.000 2.780 186 N HA -0.180 4.560 4.740 0.000 0.000 0.248 186 N C -1.252 174.331 175.510 0.120 0.000 1.102 186 N CA 0.317 53.412 53.050 0.075 0.000 0.697 186 N CB -1.319 37.190 38.487 0.035 0.000 1.028 186 N HN -0.031 nan 8.380 nan 0.000 0.554 187 V N 0.982 120.998 119.914 0.169 0.000 2.427 187 V HA 0.506 4.626 4.120 0.000 0.000 0.286 187 V C -1.812 174.393 176.094 0.185 0.000 1.034 187 V CA -1.384 61.004 62.300 0.146 0.000 0.893 187 V CB 1.660 33.557 31.823 0.122 0.000 0.982 187 V HN 0.088 nan 8.190 nan 0.000 0.452 188 P HA 0.294 nan 4.420 nan 0.000 0.268 188 P C -0.971 176.419 177.300 0.151 0.000 1.204 188 P CA 0.152 63.306 63.100 0.091 0.000 0.768 188 P CB 0.257 31.971 31.700 0.023 0.000 0.842 189 F N 1.688 121.661 119.950 0.038 0.000 2.643 189 F HA 0.851 5.378 4.527 0.000 0.000 0.314 189 F C -1.761 174.054 175.800 0.025 0.000 1.096 189 F CA -1.401 56.615 58.000 0.026 0.000 0.953 189 F CB 1.190 40.205 39.000 0.025 0.000 1.345 189 F HN 0.227 nan 8.300 nan 0.000 0.468 190 V N 1.852 121.835 119.914 0.116 0.000 2.969 190 V HA 0.667 4.787 4.120 0.000 0.000 0.304 190 V C -1.867 174.354 176.094 0.212 0.000 1.192 190 V CA -0.694 61.623 62.300 0.028 0.000 0.962 190 V CB 2.383 34.177 31.823 -0.048 0.000 1.045 190 V HN 0.892 nan 8.190 nan 0.000 0.428 191 V N 6.221 126.251 119.914 0.193 0.000 2.370 191 V HA 0.568 4.688 4.120 0.000 0.000 0.283 191 V C -0.397 175.748 176.094 0.084 0.000 1.023 191 V CA -0.440 61.950 62.300 0.151 0.000 0.857 191 V CB 1.648 33.566 31.823 0.157 0.000 0.985 191 V HN 0.629 nan 8.190 nan 0.000 0.443 192 V N 6.466 126.420 119.914 0.066 0.000 2.380 192 V HA 0.484 4.604 4.120 0.000 0.000 0.272 192 V C 0.124 176.244 176.094 0.044 0.000 1.011 192 V CA -0.549 61.778 62.300 0.045 0.000 0.826 192 V CB 0.932 32.775 31.823 0.032 0.000 1.040 192 V HN 0.840 nan 8.190 nan 0.000 0.441 193 R N 1.964 122.492 120.500 0.047 0.000 2.875 193 R HA 0.945 5.285 4.340 0.000 0.000 0.251 193 R C -0.343 175.981 176.300 0.041 0.000 1.123 193 R CA -0.529 55.601 56.100 0.050 0.000 1.064 193 R CB 2.077 32.415 30.300 0.063 0.000 1.205 193 R HN 0.671 nan 8.270 nan 0.000 0.503 194 A N 1.068 123.915 122.820 0.045 0.000 2.413 194 A HA 0.519 4.839 4.320 0.000 0.000 0.307 194 A C -0.745 176.871 177.584 0.053 0.000 1.087 194 A CA -0.764 51.293 52.037 0.034 0.000 0.750 194 A CB 0.968 19.978 19.000 0.017 0.000 1.296 194 A HN 0.433 nan 8.150 nan 0.000 0.423 195 I N 2.410 123.006 120.570 0.043 0.000 2.533 195 I HA 0.112 4.282 4.170 0.000 0.000 0.284 195 I C 1.287 177.459 176.117 0.092 0.000 1.109 195 I CA 0.632 61.972 61.300 0.067 0.000 1.412 195 I CB 0.766 38.793 38.000 0.046 0.000 1.396 195 I HN 0.796 nan 8.210 nan 0.000 0.543 196 S N 3.356 119.155 115.700 0.165 0.000 2.526 196 S HA 0.233 4.703 4.470 0.000 0.000 0.220 196 S C -0.007 174.785 174.600 0.320 0.000 1.017 196 S CA -0.282 58.060 58.200 0.237 0.000 0.930 196 S CB 0.127 63.482 63.200 0.259 0.000 0.856 196 S HN 0.786 nan 8.310 nan 0.000 0.497 197 D N -0.760 119.792 120.400 0.254 0.000 2.764 197 D HA 0.298 4.938 4.640 0.000 0.000 0.293 197 D C -0.316 176.064 176.300 0.132 0.000 1.287 197 D CA -0.508 53.630 54.000 0.230 0.000 0.768 197 D CB 1.127 42.090 40.800 0.272 0.000 1.288 197 D HN 0.216 nan 8.370 nan 0.000 0.426 198 V N -2.779 117.195 119.914 0.100 0.000 3.043 198 V HA 0.713 4.833 4.120 0.000 0.000 0.357 198 V C 1.269 177.366 176.094 0.006 0.000 1.372 198 V CA 0.184 62.514 62.300 0.050 0.000 1.214 198 V CB -0.432 31.423 31.823 0.053 0.000 1.224 198 V HN 1.521 nan 8.190 nan 0.000 0.507 199 A N 0.834 123.635 122.820 -0.033 0.000 2.790 199 A HA -0.251 4.069 4.320 0.000 0.000 0.277 199 A C 0.535 178.073 177.584 -0.076 0.000 1.435 199 A CA 1.669 53.630 52.037 -0.127 0.000 0.877 199 A CB -2.391 16.522 19.000 -0.146 0.000 1.007 199 A HN 1.125 nan 8.150 nan 0.000 0.613 200 D N -1.944 118.451 120.400 -0.008 0.000 2.567 200 D HA 0.374 5.014 4.640 0.000 0.000 0.275 200 D C 1.054 177.380 176.300 0.044 0.000 1.195 200 D CA 0.098 54.106 54.000 0.013 0.000 1.087 200 D CB -0.223 40.593 40.800 0.027 0.000 1.165 200 D HN 0.246 nan 8.370 nan 0.000 0.609 201 Q N -1.349 118.478 119.800 0.046 0.000 2.368 201 Q HA -0.137 4.203 4.340 0.000 0.000 0.210 201 Q C 1.294 177.349 176.000 0.091 0.000 0.982 201 Q CA 1.068 56.908 55.803 0.062 0.000 0.884 201 Q CB 0.033 28.796 28.738 0.041 0.000 0.933 201 Q HN 0.412 nan 8.270 nan 0.000 0.460 202 Q N -0.842 119.016 119.800 0.097 0.000 2.408 202 Q HA -0.001 4.339 4.340 0.000 0.000 0.205 202 Q C 2.063 178.172 176.000 0.182 0.000 0.919 202 Q CA 0.849 56.722 55.803 0.118 0.000 0.932 202 Q CB 0.147 28.939 28.738 0.091 0.000 1.058 202 Q HN 0.375 nan 8.270 nan 0.000 0.517 203 S N 0.760 116.583 115.700 0.204 0.000 2.392 203 S HA -0.304 4.166 4.470 0.000 0.000 0.232 203 S C 1.887 176.776 174.600 0.482 0.000 1.041 203 S CA 1.637 60.017 58.200 0.300 0.000 1.026 203 S CB -0.687 62.605 63.200 0.153 0.000 0.845 203 S HN 0.493 nan 8.310 nan 0.000 0.465 204 H N 2.000 121.275 119.070 0.342 0.000 2.290 204 H HA 0.012 4.568 4.556 0.000 0.000 0.298 204 H C 2.074 177.480 175.328 0.130 0.000 1.087 204 H CA 2.055 58.199 56.048 0.161 0.000 1.291 204 H CB -0.480 29.324 29.762 0.070 0.000 1.369 204 H HN 0.459 nan 8.280 nan 0.000 0.492 205 L N -0.323 121.088 121.223 0.314 0.000 2.027 205 L HA -0.141 4.199 4.340 0.000 0.000 0.206 205 L C 3.057 179.942 176.870 0.026 0.000 1.074 205 L CA 1.191 56.131 54.840 0.167 0.000 0.745 205 L CB -0.553 41.577 42.059 0.119 0.000 0.898 205 L HN 0.226 nan 8.230 nan 0.000 0.433 206 S N -0.251 115.488 115.700 0.065 0.000 2.359 206 S HA -0.253 4.217 4.470 0.000 0.000 0.224 206 S C 1.977 176.618 174.600 0.068 0.000 1.035 206 S CA 1.474 59.673 58.200 -0.003 0.000 1.018 206 S CB -0.369 62.928 63.200 0.160 0.000 0.876 206 S HN 0.370 nan 8.310 nan 0.000 0.448 207 F N 2.599 122.578 119.950 0.048 0.000 2.069 207 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 207 F C 2.076 177.845 175.800 -0.052 0.000 1.113 207 F CA 2.223 60.255 58.000 0.053 0.000 1.214 207 F CB -0.618 38.424 39.000 0.070 0.000 0.978 207 F HN 0.224 nan 8.300 nan 0.000 0.474 208 D N 0.086 120.470 120.400 -0.027 0.000 2.221 208 D HA -0.167 4.473 4.640 0.000 0.000 0.204 208 D C 1.999 178.192 176.300 -0.179 0.000 0.982 208 D CA 1.611 55.524 54.000 -0.143 0.000 0.857 208 D CB -0.252 40.489 40.800 -0.099 0.000 0.934 208 D HN 0.567 nan 8.370 nan 0.000 0.475 209 E N -0.940 119.126 120.200 -0.223 0.000 2.216 209 E HA 0.075 4.425 4.350 0.000 0.000 0.192 209 E C 1.230 177.713 176.600 -0.195 0.000 0.973 209 E CA 0.246 56.460 56.400 -0.311 0.000 0.851 209 E CB 0.141 29.506 29.700 -0.560 0.000 0.804 209 E HN 0.297 nan 8.360 nan 0.000 0.477 210 F N 0.192 120.099 119.950 -0.071 0.000 2.661 210 F HA 0.145 4.672 4.527 0.000 0.000 0.306 210 F C 1.591 177.312 175.800 -0.132 0.000 1.094 210 F CA -0.692 57.266 58.000 -0.070 0.000 1.254 210 F CB 0.564 39.554 39.000 -0.016 0.000 1.040 210 F HN 0.015 nan 8.300 nan 0.000 0.562 211 L N 1.487 122.645 121.223 -0.110 0.000 2.042 211 L HA -0.177 4.163 4.340 0.000 0.000 0.210 211 L C 2.444 179.241 176.870 -0.121 0.000 1.076 211 L CA 2.146 56.818 54.840 -0.280 0.000 0.749 211 L CB -0.830 40.840 42.059 -0.648 0.000 0.893 211 L HN 0.106 nan 8.230 nan 0.000 0.432 212 A N -1.291 121.484 122.820 -0.074 0.000 1.933 212 A HA -0.151 4.169 4.320 0.000 0.000 0.218 212 A C 2.269 179.845 177.584 -0.013 0.000 1.175 212 A CA 1.992 54.007 52.037 -0.038 0.000 0.628 212 A CB -1.073 17.915 19.000 -0.020 0.000 0.814 212 A HN 0.326 nan 8.150 nan 0.000 0.444 213 V N -0.281 119.643 119.914 0.015 0.000 2.358 213 V HA -0.221 3.899 4.120 0.000 0.000 0.246 213 V C 3.042 179.121 176.094 -0.026 0.000 1.047 213 V CA 1.877 64.167 62.300 -0.016 0.000 1.035 213 V CB -1.181 30.604 31.823 -0.064 0.000 0.658 213 V HN 0.616 nan 8.190 nan 0.000 0.452 214 A N 0.029 122.844 122.820 -0.009 0.000 1.902 214 A HA -0.100 4.220 4.320 0.000 0.000 0.217 214 A C 2.436 180.020 177.584 -0.001 0.000 1.181 214 A CA 2.025 54.062 52.037 0.000 0.000 0.623 214 A CB -0.796 18.222 19.000 0.031 0.000 0.818 214 A HN 0.558 nan 8.150 nan 0.000 0.443 215 A N -0.127 122.687 122.820 -0.011 0.000 1.908 215 A HA -0.198 4.122 4.320 0.000 0.000 0.218 215 A C 2.118 179.696 177.584 -0.010 0.000 1.181 215 A CA 2.223 54.254 52.037 -0.009 0.000 0.627 215 A CB -0.468 18.517 19.000 -0.024 0.000 0.818 215 A HN 0.564 nan 8.150 nan 0.000 0.445 216 K N -0.983 119.407 120.400 -0.016 0.000 2.002 216 K HA -0.174 4.146 4.320 0.000 0.000 0.209 216 K C 2.268 178.859 176.600 -0.015 0.000 1.048 216 K CA 1.574 57.850 56.287 -0.017 0.000 0.930 216 K CB -0.160 32.328 32.500 -0.020 0.000 0.714 216 K HN 0.367 nan 8.250 nan 0.000 0.438 217 Q N 0.287 120.077 119.800 -0.018 0.000 2.124 217 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 217 Q C 2.255 178.252 176.000 -0.006 0.000 0.977 217 Q CA 1.926 57.719 55.803 -0.016 0.000 0.850 217 Q CB -0.253 28.471 28.738 -0.023 0.000 0.901 217 Q HN 0.493 nan 8.270 nan 0.000 0.429 218 S N 0.039 115.739 115.700 0.001 0.000 2.371 218 S HA -0.050 4.420 4.470 0.000 0.000 0.224 218 S C 2.221 176.826 174.600 0.008 0.000 1.029 218 S CA 1.142 59.348 58.200 0.010 0.000 0.978 218 S CB -0.338 62.875 63.200 0.021 0.000 0.833 218 S HN 0.161 nan 8.310 nan 0.000 0.466 219 S N 2.236 117.937 115.700 0.003 0.000 2.383 219 S HA -0.017 4.453 4.470 0.000 0.000 0.229 219 S C 1.761 176.360 174.600 -0.003 0.000 1.030 219 S CA 1.261 59.461 58.200 0.000 0.000 1.002 219 S CB -0.640 62.556 63.200 -0.007 0.000 0.829 219 S HN 0.450 nan 8.310 nan 0.000 0.467 220 L N 1.333 122.552 121.223 -0.006 0.000 2.017 220 L HA -0.016 4.324 4.340 0.000 0.000 0.208 220 L C 2.196 179.063 176.870 -0.005 0.000 1.073 220 L CA 1.740 56.576 54.840 -0.007 0.000 0.745 220 L CB -0.560 41.493 42.059 -0.010 0.000 0.894 220 L HN 0.188 nan 8.230 nan 0.000 0.432 221 M N -1.090 118.508 119.600 -0.003 0.000 2.080 221 M HA -0.184 4.296 4.480 0.000 0.000 0.260 221 M C 2.299 178.600 176.300 0.002 0.000 1.068 221 M CA 1.666 56.966 55.300 -0.001 0.000 1.109 221 M CB -1.013 31.588 32.600 0.003 0.000 1.342 221 M HN 0.207 nan 8.290 nan 0.000 0.405 222 V N 0.186 120.103 119.914 0.005 0.000 2.295 222 V HA -0.272 3.848 4.120 0.000 0.000 0.246 222 V C 2.209 178.305 176.094 0.002 0.000 1.049 222 V CA 1.784 64.089 62.300 0.008 0.000 1.024 222 V CB -0.724 31.108 31.823 0.014 0.000 0.648 222 V HN 0.486 nan 8.190 nan 0.000 0.447 223 E N 0.240 120.440 120.200 -0.000 0.000 2.038 223 E HA -0.206 4.144 4.350 0.000 0.000 0.195 223 E C 2.387 178.983 176.600 -0.007 0.000 1.000 223 E CA 1.796 58.194 56.400 -0.004 0.000 0.803 223 E CB -0.274 29.423 29.700 -0.006 0.000 0.750 223 E HN 0.557 nan 8.360 nan 0.000 0.448 224 S N 1.031 116.727 115.700 -0.008 0.000 2.382 224 S HA -0.158 4.312 4.470 0.000 0.000 0.228 224 S C 1.916 176.508 174.600 -0.013 0.000 1.027 224 S CA 0.763 58.957 58.200 -0.010 0.000 0.991 224 S CB -0.208 62.986 63.200 -0.009 0.000 0.823 224 S HN 0.134 nan 8.310 nan 0.000 0.469 225 L N 1.945 123.162 121.223 -0.009 0.000 2.056 225 L HA 0.020 4.360 4.340 0.000 0.000 0.207 225 L C 2.197 179.058 176.870 -0.016 0.000 1.078 225 L CA 1.428 56.261 54.840 -0.011 0.000 0.749 225 L CB -0.777 41.279 42.059 -0.005 0.000 0.901 225 L HN 0.117 nan 8.230 nan 0.000 0.433 226 V N -0.301 119.605 119.914 -0.013 0.000 2.287 226 V HA -0.340 3.780 4.120 0.000 0.000 0.248 226 V C 2.631 178.706 176.094 -0.032 0.000 1.053 226 V CA 1.958 64.247 62.300 -0.018 0.000 1.027 226 V CB -0.663 31.154 31.823 -0.010 0.000 0.646 226 V HN 0.600 nan 8.190 nan 0.000 0.447 227 Q N 0.888 120.670 119.800 -0.029 0.000 2.030 227 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 227 Q C 2.121 178.093 176.000 -0.047 0.000 0.986 227 Q CA 2.467 58.247 55.803 -0.039 0.000 0.843 227 Q CB -0.478 28.245 28.738 -0.026 0.000 0.904 227 Q HN 0.529 nan 8.270 nan 0.000 0.420 228 K N -0.002 120.377 120.400 -0.036 0.000 2.020 228 K HA -0.142 4.178 4.320 0.000 0.000 0.212 228 K C 1.949 178.521 176.600 -0.046 0.000 1.050 228 K CA 1.910 58.175 56.287 -0.036 0.000 0.929 228 K CB -0.667 31.817 32.500 -0.026 0.000 0.714 228 K HN 0.390 nan 8.250 nan 0.000 0.443 229 L N -0.342 120.854 121.223 -0.044 0.000 2.131 229 L HA -0.120 4.220 4.340 0.000 0.000 0.210 229 L C 2.354 179.180 176.870 -0.073 0.000 1.092 229 L CA 1.289 56.100 54.840 -0.049 0.000 0.759 229 L CB -0.446 41.591 42.059 -0.038 0.000 0.903 229 L HN 0.337 nan 8.230 nan 0.000 0.435 230 A N -1.795 120.967 122.820 -0.096 0.000 2.095 230 A HA 0.048 4.368 4.320 0.000 0.000 0.212 230 A C 1.921 179.383 177.584 -0.204 0.000 1.162 230 A CA 1.186 53.128 52.037 -0.159 0.000 0.753 230 A CB -0.614 18.279 19.000 -0.179 0.000 0.840 230 A HN 0.583 nan 8.150 nan 0.000 0.468 231 H N -2.375 116.611 119.070 -0.140 0.000 3.643 231 H HA 0.484 5.040 4.556 0.000 0.000 0.256 231 H C 1.310 176.596 175.328 -0.070 0.000 1.107 231 H CA 0.968 56.941 56.048 -0.125 0.000 1.175 231 H CB 0.007 29.702 29.762 -0.112 0.000 1.519 231 H HN 1.675 nan 8.280 nan 0.000 0.565 232 G N 0.000 108.766 108.800 -0.056 0.000 5.446 232 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 232 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 232 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925