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 3nyw_1_C DATA FIRST_RESID 4 DATA SEQUENCE QKGLAIITGA SQGIGAVIAA GLATDGYRVV LIARSKQNLE KVHDEIXRSN DATA SEQUENCE KHVQEPIVLP LDITDCTKAD TEIKDIHQKY GAVDILVNAA AXFXXXXXSE DATA SEQUENCE PVDNFRKIXE INVIAQYGIL KTVTEIXKVQ KNGYIFNVAS XXXXXXFADG DATA SEQUENCE GIYGSTKFAL LGLAESLYRE LAPLGIRVTT LCPGWVNTDX AKKAGTPFKD DATA SEQUENCE EEXIQPDDLL NTIRCLLNLS ENVCIKDIVF EXKKSIIE 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.987 176.000 -0.022 0.000 1.003 4 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 4 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 5 K N 2.261 122.601 120.400 -0.100 0.000 2.383 5 K HA 0.517 4.837 4.320 -0.000 0.000 0.286 5 K C 0.446 177.041 176.600 -0.009 0.000 1.051 5 K CA 0.540 56.723 56.287 -0.173 0.000 0.974 5 K CB 0.863 33.020 32.500 -0.572 0.000 0.968 5 K HN 0.731 nan 8.250 nan 0.000 0.475 6 G N 3.046 111.934 108.800 0.146 0.000 2.882 6 G HA2 0.318 4.278 3.960 -0.000 0.000 0.164 6 G HA3 0.318 4.278 3.960 -0.000 0.000 0.164 6 G C -0.298 174.745 174.900 0.239 0.000 1.429 6 G CA -0.810 44.395 45.100 0.176 0.000 1.059 6 G HN 0.419 nan 8.290 nan 0.000 0.581 7 L N 0.694 122.032 121.223 0.192 0.000 2.371 7 L HA 0.544 4.884 4.340 -0.000 0.000 0.272 7 L C 0.280 177.216 176.870 0.109 0.000 1.124 7 L CA -0.485 54.440 54.840 0.142 0.000 0.816 7 L CB 1.527 43.657 42.059 0.118 0.000 1.129 7 L HN 0.460 nan 8.230 nan 0.000 0.448 8 A N 5.179 128.030 122.820 0.052 0.000 2.410 8 A HA 0.630 4.949 4.320 -0.000 0.000 0.289 8 A C -0.604 176.968 177.584 -0.020 0.000 1.200 8 A CA -0.442 51.566 52.037 -0.048 0.000 0.751 8 A CB 0.374 19.261 19.000 -0.188 0.000 1.161 8 A HN 0.622 nan 8.150 nan 0.000 0.459 9 I N 2.877 123.442 120.570 -0.008 0.000 2.371 9 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 9 I C -0.820 175.295 176.117 -0.002 0.000 1.028 9 I CA -0.251 61.049 61.300 0.001 0.000 1.345 9 I CB 1.117 39.122 38.000 0.008 0.000 1.407 9 I HN 0.440 nan 8.210 nan 0.000 0.501 10 I N 5.513 126.081 120.570 -0.004 0.000 2.418 10 I HA 0.243 4.413 4.170 -0.000 0.000 0.287 10 I C 0.464 176.581 176.117 0.001 0.000 1.008 10 I CA -0.242 61.055 61.300 -0.006 0.000 1.104 10 I CB 1.956 39.945 38.000 -0.019 0.000 1.264 10 I HN 0.553 nan 8.210 nan 0.000 0.438 11 T N 1.555 116.112 114.554 0.005 0.000 2.922 11 T HA 0.597 4.947 4.350 -0.000 0.000 0.285 11 T C 0.939 175.642 174.700 0.005 0.000 1.005 11 T CA -0.119 61.985 62.100 0.006 0.000 1.061 11 T CB 1.441 70.315 68.868 0.010 0.000 1.007 11 T HN 1.226 nan 8.240 nan 0.000 0.502 12 G N 0.703 109.507 108.800 0.006 0.000 2.221 12 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.265 12 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.265 12 G C 0.814 175.716 174.900 0.003 0.000 1.041 12 G CA 0.056 45.161 45.100 0.008 0.000 0.807 12 G HN 1.491 nan 8.290 nan 0.000 0.502 13 A N -0.102 122.719 122.820 0.003 0.000 2.167 13 A HA 0.396 4.715 4.320 -0.000 0.000 0.214 13 A C 2.449 180.037 177.584 0.006 0.000 1.151 13 A CA 1.965 54.003 52.037 0.001 0.000 0.735 13 A CB -0.307 18.695 19.000 0.003 0.000 0.802 13 A HN 1.676 nan 8.150 nan 0.000 0.467 14 S N -1.410 114.296 115.700 0.009 0.000 2.496 14 S HA 0.138 4.608 4.470 -0.000 0.000 0.224 14 S C 0.709 175.316 174.600 0.012 0.000 0.996 14 S CA 0.128 58.336 58.200 0.013 0.000 0.927 14 S CB -0.026 63.181 63.200 0.013 0.000 0.774 14 S HN 0.639 nan 8.310 nan 0.000 0.524 15 Q N -1.142 118.664 119.800 0.009 0.000 2.693 15 Q HA 0.554 4.894 4.340 -0.000 0.000 0.306 15 Q C 0.755 176.757 176.000 0.004 0.000 0.969 15 Q CA -0.741 55.068 55.803 0.010 0.000 0.757 15 Q CB 1.035 29.782 28.738 0.016 0.000 1.494 15 Q HN 0.259 nan 8.270 nan 0.000 0.459 16 G N 0.895 109.698 108.800 0.005 0.000 2.648 16 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.357 16 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.357 16 G C 0.868 175.758 174.900 -0.016 0.000 1.342 16 G CA 1.045 46.145 45.100 -0.001 0.000 0.978 16 G HN 0.660 nan 8.290 nan 0.000 0.532 17 I N 1.535 122.089 120.570 -0.027 0.000 2.208 17 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 17 I C 3.126 179.213 176.117 -0.049 0.000 1.097 17 I CA 1.762 63.032 61.300 -0.049 0.000 1.363 17 I CB -0.879 37.082 38.000 -0.065 0.000 1.051 17 I HN 0.586 nan 8.210 nan 0.000 0.413 18 G N 0.651 109.431 108.800 -0.034 0.000 2.446 18 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.217 18 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.217 18 G C 1.873 176.756 174.900 -0.029 0.000 1.168 18 G CA 0.884 45.966 45.100 -0.030 0.000 0.771 18 G HN 0.502 nan 8.290 nan 0.000 0.551 19 A N -0.074 122.734 122.820 -0.019 0.000 1.972 19 A HA 0.093 4.413 4.320 -0.000 0.000 0.219 19 A C 2.606 180.175 177.584 -0.024 0.000 1.169 19 A CA 1.870 53.898 52.037 -0.014 0.000 0.635 19 A CB -0.492 18.505 19.000 -0.005 0.000 0.810 19 A HN 0.274 nan 8.150 nan 0.000 0.446 20 V N 0.185 120.079 119.914 -0.033 0.000 2.270 20 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 20 V C 2.413 178.473 176.094 -0.056 0.000 1.043 20 V CA 1.980 64.255 62.300 -0.042 0.000 1.014 20 V CB -0.705 31.088 31.823 -0.050 0.000 0.645 20 V HN 0.574 nan 8.190 nan 0.000 0.447 21 I N 0.576 121.101 120.570 -0.074 0.000 2.226 21 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 21 I C 2.685 178.755 176.117 -0.078 0.000 1.100 21 I CA 1.502 62.743 61.300 -0.098 0.000 1.374 21 I CB -0.623 37.301 38.000 -0.126 0.000 1.057 21 I HN 0.300 nan 8.210 nan 0.000 0.413 22 A N 0.869 123.656 122.820 -0.055 0.000 1.877 22 A HA -0.177 4.142 4.320 -0.000 0.000 0.216 22 A C 2.568 180.137 177.584 -0.025 0.000 1.186 22 A CA 1.948 53.963 52.037 -0.038 0.000 0.620 22 A CB -0.891 18.095 19.000 -0.023 0.000 0.822 22 A HN 0.429 nan 8.150 nan 0.000 0.443 23 A N -0.593 122.212 122.820 -0.025 0.000 1.933 23 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 23 A C 2.391 179.965 177.584 -0.016 0.000 1.175 23 A CA 1.969 53.993 52.037 -0.021 0.000 0.628 23 A CB -1.332 17.655 19.000 -0.021 0.000 0.814 23 A HN 0.728 nan 8.150 nan 0.000 0.444 24 G N -0.279 108.506 108.800 -0.025 0.000 2.402 24 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.216 24 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.216 24 G C 1.528 176.434 174.900 0.010 0.000 1.162 24 G CA 0.958 46.047 45.100 -0.019 0.000 0.777 24 G HN 0.427 nan 8.290 nan 0.000 0.539 25 L N 0.592 121.822 121.223 0.011 0.000 2.141 25 L HA 0.013 4.353 4.340 -0.000 0.000 0.209 25 L C 3.365 180.342 176.870 0.179 0.000 1.094 25 L CA 0.763 55.664 54.840 0.101 0.000 0.763 25 L CB -0.353 41.689 42.059 -0.028 0.000 0.908 25 L HN 0.314 nan 8.230 nan 0.000 0.437 26 A N -0.207 122.661 122.820 0.080 0.000 1.877 26 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 26 A C 2.367 179.974 177.584 0.038 0.000 1.186 26 A CA 2.298 54.368 52.037 0.056 0.000 0.620 26 A CB -0.916 18.087 19.000 0.005 0.000 0.822 26 A HN 0.325 nan 8.150 nan 0.000 0.443 27 T N 0.396 114.965 114.554 0.024 0.000 2.720 27 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 27 T C 1.343 176.052 174.700 0.016 0.000 1.037 27 T CA 1.665 63.773 62.100 0.013 0.000 1.144 27 T CB -0.459 68.412 68.868 0.006 0.000 0.864 27 T HN 0.451 nan 8.240 nan 0.000 0.444 28 D N 0.116 120.542 120.400 0.044 0.000 2.350 28 D HA 0.087 4.727 4.640 -0.000 0.000 0.216 28 D C 1.681 177.944 176.300 -0.063 0.000 0.968 28 D CA 1.123 55.142 54.000 0.031 0.000 0.894 28 D CB -0.184 40.692 40.800 0.126 0.000 0.909 28 D HN 0.588 nan 8.370 nan 0.000 0.520 29 G N -1.122 107.644 108.800 -0.056 0.000 2.205 29 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.180 29 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.180 29 G C -0.048 174.731 174.900 -0.201 0.000 1.004 29 G CA -0.524 44.489 45.100 -0.146 0.000 0.670 29 G HN 0.236 nan 8.290 nan 0.000 0.496 30 Y N 0.413 120.710 120.300 -0.005 0.000 2.298 30 Y HA 0.617 5.167 4.550 -0.000 0.000 0.329 30 Y C 1.190 177.077 175.900 -0.022 0.000 1.293 30 Y CA -0.427 57.670 58.100 -0.003 0.000 1.388 30 Y CB 0.622 39.083 38.460 0.002 0.000 1.309 30 Y HN 0.091 nan 8.280 nan 0.000 0.544 31 R N 2.431 123.013 120.500 0.137 0.000 2.230 31 R HA 0.422 4.762 4.340 -0.000 0.000 0.337 31 R C -1.306 175.009 176.300 0.026 0.000 1.063 31 R CA -0.558 55.554 56.100 0.020 0.000 0.935 31 R CB 0.002 30.267 30.300 -0.058 0.000 1.121 31 R HN 0.627 nan 8.270 nan 0.000 0.486 32 V N 2.361 122.285 119.914 0.017 0.000 2.686 32 V HA 0.357 4.477 4.120 -0.000 0.000 0.295 32 V C -0.067 176.016 176.094 -0.018 0.000 1.055 32 V CA -0.550 61.754 62.300 0.006 0.000 1.050 32 V CB 1.589 33.415 31.823 0.004 0.000 0.984 32 V HN 0.332 nan 8.190 nan 0.000 0.482 33 V N 6.451 126.360 119.914 -0.009 0.000 2.328 33 V HA 0.375 4.495 4.120 -0.000 0.000 0.278 33 V C 0.131 176.229 176.094 0.006 0.000 1.021 33 V CA -0.429 61.869 62.300 -0.004 0.000 0.838 33 V CB 1.049 32.877 31.823 0.008 0.000 0.999 33 V HN 0.811 nan 8.190 nan 0.000 0.447 34 L N 6.749 127.981 121.223 0.014 0.000 2.268 34 L HA 0.524 4.864 4.340 -0.000 0.000 0.289 34 L C -0.305 176.574 176.870 0.015 0.000 1.064 34 L CA 0.066 54.915 54.840 0.016 0.000 0.824 34 L CB 0.398 42.476 42.059 0.030 0.000 1.202 34 L HN 0.466 nan 8.230 nan 0.000 0.433 35 I N 3.292 123.869 120.570 0.010 0.000 2.377 35 I HA 0.814 4.983 4.170 -0.000 0.000 0.293 35 I C 0.186 176.307 176.117 0.007 0.000 0.987 35 I CA -0.274 61.032 61.300 0.009 0.000 1.185 35 I CB 1.808 39.813 38.000 0.008 0.000 1.341 35 I HN 0.750 nan 8.210 nan 0.000 0.455 36 A N 5.318 128.141 122.820 0.005 0.000 2.522 36 A HA 0.474 4.793 4.320 -0.000 0.000 0.291 36 A C 0.117 177.701 177.584 0.000 0.000 1.039 36 A CA -0.735 51.304 52.037 0.004 0.000 0.643 36 A CB 1.061 20.065 19.000 0.007 0.000 1.310 36 A HN 0.715 nan 8.150 nan 0.000 0.436 37 R N 0.269 120.768 120.500 -0.002 0.000 2.073 37 R HA 0.026 4.366 4.340 -0.000 0.000 0.229 37 R C 1.003 177.301 176.300 -0.003 0.000 1.120 37 R CA 1.468 57.565 56.100 -0.006 0.000 0.967 37 R CB -0.099 30.195 30.300 -0.011 0.000 0.862 37 R HN 0.597 nan 8.270 nan 0.000 0.436 38 S N 1.071 116.771 115.700 0.001 0.000 2.422 38 S HA 0.067 4.537 4.470 -0.000 0.000 0.283 38 S C 0.894 175.493 174.600 -0.001 0.000 1.163 38 S CA -0.512 57.689 58.200 0.001 0.000 1.054 38 S CB 1.137 64.340 63.200 0.005 0.000 0.967 38 S HN 0.130 nan 8.310 nan 0.000 0.499 39 K N 4.708 125.105 120.400 -0.005 0.000 2.063 39 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 39 K C 1.988 178.579 176.600 -0.015 0.000 1.048 39 K CA 2.081 58.361 56.287 -0.011 0.000 0.928 39 K CB -0.406 32.085 32.500 -0.014 0.000 0.713 39 K HN 0.621 nan 8.250 nan 0.000 0.442 40 Q N 0.750 120.544 119.800 -0.010 0.000 2.030 40 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 40 Q C 1.544 177.543 176.000 -0.002 0.000 0.986 40 Q CA 2.256 58.054 55.803 -0.009 0.000 0.843 40 Q CB -0.382 28.354 28.738 -0.004 0.000 0.904 40 Q HN 0.449 nan 8.270 nan 0.000 0.420 41 N N -0.548 118.155 118.700 0.004 0.000 2.309 41 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 41 N C 1.508 177.026 175.510 0.015 0.000 1.018 41 N CA 0.787 53.843 53.050 0.010 0.000 0.876 41 N CB -0.091 38.403 38.487 0.012 0.000 0.972 41 N HN 0.283 nan 8.380 nan 0.000 0.434 42 L N 0.893 122.122 121.223 0.011 0.000 2.072 42 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 42 L C 2.031 178.920 176.870 0.032 0.000 1.079 42 L CA 0.904 55.756 54.840 0.020 0.000 0.752 42 L CB -0.258 41.807 42.059 0.011 0.000 0.906 42 L HN 0.054 nan 8.230 nan 0.000 0.436 43 E N 0.667 120.865 120.200 -0.004 0.000 2.209 43 E HA -0.238 4.111 4.350 -0.000 0.000 0.196 43 E C 2.050 178.679 176.600 0.049 0.000 0.993 43 E CA 1.194 57.573 56.400 -0.035 0.000 0.819 43 E CB -0.101 29.550 29.700 -0.081 0.000 0.745 43 E HN 0.524 nan 8.360 nan 0.000 0.477 44 K N 0.233 120.659 120.400 0.043 0.000 2.062 44 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 44 K C 2.256 178.895 176.600 0.065 0.000 1.051 44 K CA 0.873 57.191 56.287 0.051 0.000 0.941 44 K CB -0.041 32.476 32.500 0.029 0.000 0.719 44 K HN -0.075 nan 8.250 nan 0.000 0.440 45 V N 1.564 121.516 119.914 0.063 0.000 2.358 45 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 45 V C 2.446 178.583 176.094 0.071 0.000 1.047 45 V CA 1.828 64.158 62.300 0.050 0.000 1.035 45 V CB -0.690 31.156 31.823 0.038 0.000 0.658 45 V HN 0.468 nan 8.190 nan 0.000 0.452 46 H N 0.722 119.787 119.070 -0.008 0.000 2.319 46 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 46 H C 2.008 177.331 175.328 -0.009 0.000 1.092 46 H CA 2.311 58.353 56.048 -0.010 0.000 1.302 46 H CB -0.242 29.514 29.762 -0.010 0.000 1.373 46 H HN 0.385 nan 8.280 nan 0.000 0.497 47 D N 0.580 121.149 120.400 0.282 0.000 2.097 47 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 47 D C 2.281 178.597 176.300 0.027 0.000 0.989 47 D CA 1.245 55.347 54.000 0.170 0.000 0.827 47 D CB -0.390 40.494 40.800 0.139 0.000 0.966 47 D HN 0.592 nan 8.370 nan 0.000 0.456 48 E N -0.144 120.069 120.200 0.022 0.000 2.085 48 E HA -0.118 4.231 4.350 -0.000 0.000 0.194 48 E C 0.950 177.532 176.600 -0.030 0.000 0.994 48 E CA 0.391 56.790 56.400 -0.001 0.000 0.801 48 E CB 0.094 29.797 29.700 0.005 0.000 0.743 48 E HN 0.225 nan 8.360 nan 0.000 0.453 52 S N 1.116 116.800 115.700 -0.025 0.000 2.562 52 S HA 0.237 4.707 4.470 -0.000 0.000 0.221 52 S C 0.145 174.737 174.600 -0.013 0.000 0.975 52 S CA 0.038 58.228 58.200 -0.017 0.000 0.918 52 S CB 0.013 63.203 63.200 -0.016 0.000 0.772 52 S HN 0.283 nan 8.310 nan 0.000 0.531 53 N N 0.819 119.506 118.700 -0.021 0.000 2.296 53 N HA 0.266 5.006 4.740 -0.000 0.000 0.294 53 N C 0.101 175.609 175.510 -0.005 0.000 1.033 53 N CA -0.374 52.672 53.050 -0.007 0.000 0.839 53 N CB 1.862 40.341 38.487 -0.013 0.000 1.395 53 N HN 0.023 nan 8.380 nan 0.000 0.479 54 K N 0.679 121.104 120.400 0.042 0.000 2.007 54 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 54 K C -0.210 176.380 176.600 -0.017 0.000 1.047 54 K CA 1.200 57.526 56.287 0.066 0.000 0.937 54 K CB -0.075 32.552 32.500 0.212 0.000 0.718 54 K HN 0.489 nan 8.250 nan 0.000 0.438 55 H N -0.200 118.855 119.070 -0.024 0.000 2.792 55 H HA 0.279 4.835 4.556 -0.000 0.000 0.298 55 H C -1.261 174.048 175.328 -0.032 0.000 1.042 55 H CA -0.816 55.217 56.048 -0.025 0.000 1.300 55 H CB 1.183 30.932 29.762 -0.022 0.000 1.431 55 H HN -0.076 nan 8.280 nan 0.000 0.496 56 V N 0.639 120.565 119.914 0.020 0.000 2.888 56 V HA 0.435 4.555 4.120 -0.000 0.000 0.309 56 V C -0.294 175.784 176.094 -0.028 0.000 1.114 56 V CA -1.285 61.013 62.300 -0.003 0.000 0.940 56 V CB 2.073 33.880 31.823 -0.027 0.000 1.021 56 V HN 0.576 nan 8.190 nan 0.000 0.426 57 Q N 1.835 121.622 119.800 -0.022 0.000 2.300 57 Q HA 0.182 4.522 4.340 -0.000 0.000 0.280 57 Q C 0.198 176.160 176.000 -0.062 0.000 1.033 57 Q CA 0.301 56.085 55.803 -0.033 0.000 0.903 57 Q CB 0.997 29.717 28.738 -0.029 0.000 1.195 57 Q HN 0.884 nan 8.270 nan 0.000 0.386 58 E N 4.567 124.729 120.200 -0.064 0.000 2.493 58 E HA 0.007 4.356 4.350 -0.000 0.000 0.255 58 E C -2.140 174.414 176.600 -0.076 0.000 0.999 58 E CA -1.515 54.837 56.400 -0.080 0.000 0.934 58 E CB 0.445 30.140 29.700 -0.008 0.000 0.940 58 E HN 0.234 nan 8.360 nan 0.000 0.473 59 P HA -0.023 nan 4.420 nan 0.000 0.267 59 P C -0.728 176.610 177.300 0.063 0.000 1.200 59 P CA 0.441 63.528 63.100 -0.023 0.000 0.772 59 P CB 0.441 32.128 31.700 -0.022 0.000 0.855 60 I N 2.159 122.726 120.570 -0.006 0.000 2.304 60 I HA 0.139 4.309 4.170 -0.000 0.000 0.291 60 I C -0.116 176.024 176.117 0.037 0.000 1.018 60 I CA -0.818 60.481 61.300 -0.002 0.000 1.260 60 I CB 1.203 39.155 38.000 -0.081 0.000 1.390 60 I HN -0.027 nan 8.210 nan 0.000 0.475 61 V N 7.808 127.748 119.914 0.042 0.000 2.389 61 V HA 0.104 4.223 4.120 -0.000 0.000 0.264 61 V C -0.030 176.073 176.094 0.014 0.000 1.049 61 V CA -0.267 62.045 62.300 0.019 0.000 0.932 61 V CB 1.207 33.010 31.823 -0.034 0.000 1.011 61 V HN 0.379 nan 8.190 nan 0.000 0.475 62 L N 9.861 131.094 121.223 0.017 0.000 2.435 62 L HA 0.579 4.919 4.340 -0.000 0.000 0.253 62 L C -2.522 174.355 176.870 0.011 0.000 1.087 62 L CA -2.156 52.695 54.840 0.018 0.000 0.950 62 L CB 1.193 43.268 42.059 0.025 0.000 1.304 62 L HN 0.360 nan 8.230 nan 0.000 0.453 63 P HA 0.306 nan 4.420 nan 0.000 0.266 63 P C -1.234 176.068 177.300 0.003 0.000 1.215 63 P CA 0.096 63.197 63.100 0.001 0.000 0.763 63 P CB 0.835 32.533 31.700 -0.002 0.000 0.806 64 L N 3.018 124.242 121.223 0.001 0.000 2.612 64 L HA 0.514 4.853 4.340 -0.000 0.000 0.256 64 L C -1.802 175.064 176.870 -0.007 0.000 0.949 64 L CA -0.672 54.168 54.840 -0.001 0.000 0.867 64 L CB 2.476 44.537 42.059 0.004 0.000 1.417 64 L HN 0.113 nan 8.230 nan 0.000 0.414 65 D N 3.700 124.093 120.400 -0.012 0.000 2.443 65 D HA 0.295 4.935 4.640 -0.000 0.000 0.221 65 D C 1.463 177.752 176.300 -0.019 0.000 1.097 65 D CA -0.283 53.704 54.000 -0.022 0.000 0.865 65 D CB 0.630 41.413 40.800 -0.029 0.000 1.034 65 D HN 0.608 nan 8.370 nan 0.000 0.511 66 I N 0.632 121.191 120.570 -0.017 0.000 2.761 66 I HA -0.187 3.982 4.170 -0.000 0.000 0.266 66 I C 1.213 177.323 176.117 -0.012 0.000 1.239 66 I CA 0.740 62.034 61.300 -0.010 0.000 1.451 66 I CB -0.578 37.419 38.000 -0.006 0.000 1.096 66 I HN 0.199 nan 8.210 nan 0.000 0.465 67 T N 0.569 115.107 114.554 -0.026 0.000 2.833 67 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 67 T C 0.968 175.660 174.700 -0.014 0.000 1.054 67 T CA 1.453 63.536 62.100 -0.028 0.000 1.135 67 T CB -0.440 68.397 68.868 -0.052 0.000 0.869 67 T HN 0.444 nan 8.240 nan 0.000 0.466 68 D N 0.898 121.290 120.400 -0.013 0.000 2.508 68 D HA 0.101 4.741 4.640 -0.000 0.000 0.224 68 D C 0.882 177.183 176.300 0.002 0.000 1.171 68 D CA -0.292 53.705 54.000 -0.005 0.000 1.006 68 D CB -0.280 40.517 40.800 -0.006 0.000 1.073 68 D HN 0.258 nan 8.370 nan 0.000 0.513 69 C N 1.448 120.753 119.300 0.008 0.000 2.422 69 C HA -0.110 4.350 4.460 -0.000 0.000 0.279 69 C C 2.543 177.540 174.990 0.011 0.000 1.305 69 C CA 0.613 59.640 59.018 0.014 0.000 1.757 69 C CB -0.834 26.926 27.740 0.033 0.000 1.962 69 C HN 0.593 nan 8.230 nan 0.000 0.499 70 T N 0.552 115.112 114.554 0.011 0.000 2.777 70 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 70 T C 1.909 176.614 174.700 0.008 0.000 1.040 70 T CA 1.599 63.705 62.100 0.010 0.000 1.141 70 T CB -0.181 68.692 68.868 0.009 0.000 0.868 70 T HN 0.642 nan 8.240 nan 0.000 0.444 71 K N 0.988 121.392 120.400 0.007 0.000 2.097 71 K HA 0.071 4.391 4.320 -0.000 0.000 0.205 71 K C 2.440 179.046 176.600 0.010 0.000 1.050 71 K CA 1.034 57.325 56.287 0.008 0.000 0.938 71 K CB -0.292 32.211 32.500 0.005 0.000 0.718 71 K HN 0.242 nan 8.250 nan 0.000 0.442 72 A N 1.198 124.022 122.820 0.007 0.000 1.877 72 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 72 A C 1.873 179.462 177.584 0.008 0.000 1.186 72 A CA 2.184 54.225 52.037 0.007 0.000 0.620 72 A CB -0.922 18.079 19.000 0.002 0.000 0.822 72 A HN 0.569 nan 8.150 nan 0.000 0.443 73 D N -1.244 119.159 120.400 0.005 0.000 2.104 73 D HA -0.118 4.521 4.640 -0.000 0.000 0.194 73 D C 1.990 178.299 176.300 0.016 0.000 0.994 73 D CA 2.028 56.031 54.000 0.004 0.000 0.830 73 D CB -0.135 40.665 40.800 0.001 0.000 0.959 73 D HN 0.365 nan 8.370 nan 0.000 0.452 74 T N 0.388 114.952 114.554 0.017 0.000 2.674 74 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 74 T C 1.686 176.404 174.700 0.030 0.000 1.039 74 T CA 1.213 63.326 62.100 0.021 0.000 1.150 74 T CB -0.270 68.608 68.868 0.016 0.000 0.864 74 T HN 0.223 nan 8.240 nan 0.000 0.427 75 E N 0.835 121.052 120.200 0.029 0.000 2.038 75 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 75 E C 2.330 178.965 176.600 0.057 0.000 1.000 75 E CA 1.046 57.470 56.400 0.040 0.000 0.803 75 E CB -0.425 29.295 29.700 0.034 0.000 0.750 75 E HN 0.504 nan 8.360 nan 0.000 0.448 76 I N 1.111 121.711 120.570 0.050 0.000 2.226 76 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 76 I C 2.439 178.612 176.117 0.095 0.000 1.100 76 I CA 1.217 62.555 61.300 0.063 0.000 1.374 76 I CB -0.221 37.798 38.000 0.032 0.000 1.057 76 I HN 0.035 nan 8.210 nan 0.000 0.413 77 K N 0.427 120.875 120.400 0.079 0.000 2.097 77 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 77 K C 1.663 178.330 176.600 0.111 0.000 1.049 77 K CA 1.330 57.685 56.287 0.114 0.000 0.933 77 K CB -0.173 32.373 32.500 0.075 0.000 0.717 77 K HN 0.286 nan 8.250 nan 0.000 0.442 78 D N 1.176 121.620 120.400 0.073 0.000 2.097 78 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 78 D C 1.916 178.255 176.300 0.066 0.000 0.989 78 D CA 1.038 55.066 54.000 0.046 0.000 0.827 78 D CB -0.214 40.608 40.800 0.037 0.000 0.966 78 D HN 0.144 nan 8.370 nan 0.000 0.456 79 I N 0.469 121.117 120.570 0.130 0.000 2.208 79 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 79 I C 2.425 178.690 176.117 0.246 0.000 1.097 79 I CA 1.179 62.620 61.300 0.234 0.000 1.363 79 I CB -0.293 37.852 38.000 0.242 0.000 1.051 79 I HN 0.088 nan 8.210 nan 0.000 0.413 80 H N 1.073 120.204 119.070 0.101 0.000 2.352 80 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 80 H C 2.205 177.560 175.328 0.046 0.000 1.097 80 H CA 1.678 57.774 56.048 0.081 0.000 1.311 80 H CB -0.011 29.781 29.762 0.050 0.000 1.377 80 H HN 0.214 nan 8.280 nan 0.000 0.504 81 Q N 0.494 120.214 119.800 -0.133 0.000 2.124 81 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 81 Q C 2.314 178.199 176.000 -0.191 0.000 0.977 81 Q CA 1.406 57.083 55.803 -0.209 0.000 0.850 81 Q CB -0.177 28.498 28.738 -0.106 0.000 0.901 81 Q HN 0.540 nan 8.270 nan 0.000 0.429 82 K N -0.624 119.662 120.400 -0.190 0.000 2.098 82 K HA -0.081 4.239 4.320 -0.000 0.000 0.203 82 K C 1.220 177.556 176.600 -0.440 0.000 1.051 82 K CA 0.835 56.901 56.287 -0.368 0.000 0.957 82 K CB 0.180 32.350 32.500 -0.551 0.000 0.738 82 K HN 0.115 nan 8.250 nan 0.000 0.447 83 Y N -0.387 119.912 120.300 -0.002 0.000 2.449 83 Y HA 0.258 4.807 4.550 -0.000 0.000 0.254 83 Y C 1.049 176.965 175.900 0.026 0.000 1.140 83 Y CA 0.332 58.444 58.100 0.021 0.000 1.272 83 Y CB 1.082 39.571 38.460 0.048 0.000 1.114 83 Y HN 0.337 nan 8.280 nan 0.000 0.525 84 G N 0.587 109.448 108.800 0.102 0.000 2.482 84 G HA2 0.003 3.962 3.960 -0.000 0.000 0.214 84 G HA3 0.003 3.962 3.960 -0.000 0.000 0.214 84 G C -0.248 174.804 174.900 0.254 0.000 1.271 84 G CA -0.760 44.389 45.100 0.081 0.000 0.944 84 G HN 0.532 nan 8.290 nan 0.000 0.568 85 A N -0.949 122.008 122.820 0.229 0.000 2.565 85 A HA 0.487 4.807 4.320 -0.000 0.000 0.237 85 A C 0.599 178.304 177.584 0.203 0.000 1.053 85 A CA 0.923 53.107 52.037 0.246 0.000 0.755 85 A CB 0.300 19.396 19.000 0.159 0.000 0.980 85 A HN 1.855 nan 8.150 nan 0.000 0.506 86 V N 3.966 123.953 119.914 0.122 0.000 2.311 86 V HA 0.155 4.275 4.120 -0.000 0.000 0.275 86 V C 0.029 176.162 176.094 0.064 0.000 1.022 86 V CA -0.276 62.066 62.300 0.071 0.000 0.830 86 V CB 0.928 32.736 31.823 -0.026 0.000 1.012 86 V HN 0.983 nan 8.190 nan 0.000 0.452 87 D N 3.793 124.260 120.400 0.112 0.000 2.183 87 D HA 0.187 4.826 4.640 -0.000 0.000 0.205 87 D C 0.460 176.807 176.300 0.077 0.000 0.962 87 D CA 1.300 55.376 54.000 0.127 0.000 0.849 87 D CB 0.679 41.633 40.800 0.256 0.000 0.978 87 D HN 0.457 nan 8.370 nan 0.000 0.488 88 I N 0.333 120.916 120.570 0.022 0.000 2.769 88 I HA 0.295 4.464 4.170 -0.000 0.000 0.298 88 I C -1.336 174.793 176.117 0.021 0.000 1.128 88 I CA -1.197 60.115 61.300 0.020 0.000 1.031 88 I CB 3.023 40.983 38.000 -0.066 0.000 1.235 88 I HN -0.255 nan 8.210 nan 0.000 0.423 89 L N 6.632 127.888 121.223 0.054 0.000 2.381 89 L HA 0.691 5.031 4.340 -0.000 0.000 0.274 89 L C -1.379 175.555 176.870 0.107 0.000 0.988 89 L CA -0.411 54.456 54.840 0.044 0.000 0.824 89 L CB 1.846 43.913 42.059 0.013 0.000 1.263 89 L HN 0.347 nan 8.230 nan 0.000 0.410 90 V N 4.775 124.738 119.914 0.082 0.000 2.349 90 V HA 0.404 4.524 4.120 -0.000 0.000 0.284 90 V C -0.363 175.763 176.094 0.054 0.000 1.014 90 V CA -0.583 61.778 62.300 0.101 0.000 0.826 90 V CB 1.295 33.137 31.823 0.033 0.000 1.009 90 V HN 0.814 nan 8.190 nan 0.000 0.431 91 N N 3.678 122.416 118.700 0.064 0.000 2.482 91 N HA 0.489 5.229 4.740 -0.000 0.000 0.242 91 N C 0.515 176.044 175.510 0.032 0.000 1.100 91 N CA 0.014 53.088 53.050 0.040 0.000 0.946 91 N CB 1.232 39.745 38.487 0.043 0.000 1.227 91 N HN 0.817 nan 8.380 nan 0.000 0.508 92 A N 1.408 124.237 122.820 0.016 0.000 2.606 92 A HA 0.520 4.840 4.320 -0.000 0.000 0.290 92 A C 0.712 178.300 177.584 0.007 0.000 1.174 92 A CA -0.459 51.580 52.037 0.003 0.000 0.958 92 A CB 0.169 19.159 19.000 -0.016 0.000 1.194 92 A HN 0.609 nan 8.150 nan 0.000 0.526 93 A N 0.537 123.368 122.820 0.017 0.000 2.498 93 A HA 0.573 4.893 4.320 -0.000 0.000 0.239 93 A C 1.037 178.642 177.584 0.034 0.000 1.068 93 A CA 0.394 52.445 52.037 0.024 0.000 0.766 93 A CB -0.155 18.860 19.000 0.026 0.000 1.003 93 A HN 1.442 nan 8.150 nan 0.000 0.497 103 E N 1.521 121.742 120.200 0.034 0.000 2.349 103 E HA 0.336 4.686 4.350 -0.000 0.000 0.290 103 E C -2.608 174.020 176.600 0.046 0.000 0.901 103 E CA -1.701 54.719 56.400 0.033 0.000 0.800 103 E CB 1.697 31.417 29.700 0.034 0.000 1.303 103 E HN 0.065 nan 8.360 nan 0.000 0.397 104 P HA -0.216 nan 4.420 nan 0.000 0.214 104 P C 1.506 178.864 177.300 0.097 0.000 1.163 104 P CA 0.943 64.069 63.100 0.043 0.000 0.889 104 P CB 0.167 31.863 31.700 -0.008 0.000 0.790 105 V N 1.499 121.464 119.914 0.086 0.000 2.324 105 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 105 V C 2.379 178.563 176.094 0.150 0.000 1.060 105 V CA 2.385 64.766 62.300 0.135 0.000 1.042 105 V CB -1.302 30.573 31.823 0.087 0.000 0.650 105 V HN 0.110 nan 8.190 nan 0.000 0.450 106 D N -0.519 119.942 120.400 0.102 0.000 2.149 106 D HA -0.119 4.520 4.640 -0.000 0.000 0.201 106 D C 2.123 178.488 176.300 0.109 0.000 0.972 106 D CA 0.812 54.863 54.000 0.085 0.000 0.835 106 D CB -0.336 40.501 40.800 0.062 0.000 0.966 106 D HN 0.382 nan 8.370 nan 0.000 0.476 107 N N 0.459 119.237 118.700 0.131 0.000 2.166 107 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 107 N C 1.749 177.392 175.510 0.222 0.000 1.019 107 N CA 0.476 53.620 53.050 0.156 0.000 0.856 107 N CB -0.258 38.306 38.487 0.128 0.000 0.993 107 N HN 0.051 nan 8.380 nan 0.000 0.426 108 F N 2.488 122.468 119.950 0.049 0.000 2.171 108 F HA -0.004 4.522 4.527 -0.000 0.000 0.300 108 F C 2.341 178.174 175.800 0.056 0.000 1.090 108 F CA 1.125 59.153 58.000 0.046 0.000 1.293 108 F CB -0.314 38.698 39.000 0.020 0.000 1.013 108 F HN -0.021 nan 8.300 nan 0.000 0.486 109 R N 0.163 120.652 120.500 -0.018 0.000 2.073 109 R HA -0.194 4.145 4.340 -0.000 0.000 0.234 109 R C 2.299 178.558 176.300 -0.067 0.000 1.134 109 R CA 1.728 57.756 56.100 -0.120 0.000 0.952 109 R CB -0.528 29.751 30.300 -0.036 0.000 0.850 109 R HN 0.207 nan 8.270 nan 0.000 0.433 110 K N 0.698 121.116 120.400 0.030 0.000 2.147 110 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 110 K C 0.864 177.531 176.600 0.110 0.000 1.049 110 K CA 0.799 57.123 56.287 0.062 0.000 0.936 110 K CB -0.010 32.564 32.500 0.124 0.000 0.722 110 K HN 0.010 nan 8.250 nan 0.000 0.446 114 I N 1.254 121.799 120.570 -0.042 0.000 2.286 114 I HA -0.105 4.064 4.170 -0.000 0.000 0.245 114 I C 1.377 177.492 176.117 -0.004 0.000 1.104 114 I CA 1.711 62.968 61.300 -0.072 0.000 1.397 114 I CB -0.236 37.634 38.000 -0.217 0.000 1.072 114 I HN 0.162 nan 8.210 nan 0.000 0.417 115 N N -0.717 118.015 118.700 0.052 0.000 2.368 115 N HA -0.031 4.709 4.740 -0.000 0.000 0.176 115 N C 1.496 177.035 175.510 0.049 0.000 1.021 115 N CA 0.607 53.700 53.050 0.072 0.000 0.888 115 N CB 0.417 38.974 38.487 0.117 0.000 0.995 115 N HN 0.049 nan 8.380 nan 0.000 0.437 116 V N 0.407 120.338 119.914 0.029 0.000 2.743 116 V HA 0.072 4.192 4.120 -0.000 0.000 0.237 116 V C 1.850 177.971 176.094 0.046 0.000 1.113 116 V CA 0.392 62.711 62.300 0.031 0.000 1.141 116 V CB -0.115 31.709 31.823 0.001 0.000 0.873 116 V HN 0.139 nan 8.190 nan 0.000 0.486 117 I N 1.482 122.058 120.570 0.010 0.000 2.163 117 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 117 I C 2.731 178.903 176.117 0.091 0.000 1.085 117 I CA 2.158 63.472 61.300 0.023 0.000 1.347 117 I CB -1.612 36.372 38.000 -0.027 0.000 1.044 117 I HN 0.318 nan 8.210 nan 0.000 0.408 118 A N 0.058 122.908 122.820 0.050 0.000 1.877 118 A HA -0.264 4.055 4.320 -0.000 0.000 0.216 118 A C 2.361 179.981 177.584 0.060 0.000 1.186 118 A CA 1.771 53.835 52.037 0.044 0.000 0.620 118 A CB -0.806 18.199 19.000 0.008 0.000 0.822 118 A HN 0.513 nan 8.150 nan 0.000 0.443 119 Q N -2.003 117.835 119.800 0.064 0.000 2.170 119 Q HA -0.234 4.106 4.340 -0.000 0.000 0.203 119 Q C 1.870 177.911 176.000 0.069 0.000 0.976 119 Q CA 1.890 57.727 55.803 0.056 0.000 0.858 119 Q CB -0.313 28.459 28.738 0.056 0.000 0.907 119 Q HN 0.797 nan 8.270 nan 0.000 0.433 120 Y N -0.089 120.207 120.300 -0.006 0.000 2.165 120 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 120 Y C 1.977 177.872 175.900 -0.008 0.000 1.155 120 Y CA 1.988 60.084 58.100 -0.007 0.000 1.164 120 Y CB -0.704 37.750 38.460 -0.010 0.000 0.978 120 Y HN 0.155 nan 8.280 nan 0.000 0.513 121 G N 1.025 109.868 108.800 0.073 0.000 2.459 121 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 121 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 121 G C 1.578 176.426 174.900 -0.087 0.000 1.183 121 G CA 1.334 46.426 45.100 -0.012 0.000 0.776 121 G HN 0.402 nan 8.290 nan 0.000 0.552 122 I N 0.858 121.398 120.570 -0.050 0.000 2.163 122 I HA -0.110 4.060 4.170 -0.000 0.000 0.243 122 I C 2.905 178.966 176.117 -0.092 0.000 1.085 122 I CA 0.926 62.194 61.300 -0.052 0.000 1.347 122 I CB -1.225 36.761 38.000 -0.023 0.000 1.044 122 I HN 0.153 nan 8.210 nan 0.000 0.408 123 L N 0.475 121.625 121.223 -0.121 0.000 2.042 123 L HA -0.245 4.094 4.340 -0.000 0.000 0.210 123 L C 2.686 179.427 176.870 -0.216 0.000 1.076 123 L CA 1.517 56.268 54.840 -0.149 0.000 0.749 123 L CB -0.558 41.415 42.059 -0.143 0.000 0.893 123 L HN 0.272 nan 8.230 nan 0.000 0.432 124 K N -0.537 119.660 120.400 -0.338 0.000 2.025 124 K HA -0.161 4.158 4.320 -0.000 0.000 0.207 124 K C 2.038 178.533 176.600 -0.175 0.000 1.049 124 K CA 1.817 57.910 56.287 -0.324 0.000 0.933 124 K CB -0.052 32.188 32.500 -0.433 0.000 0.714 124 K HN 0.184 nan 8.250 nan 0.000 0.438 125 T N 0.891 115.363 114.554 -0.136 0.000 2.622 125 T HA -0.137 4.212 4.350 -0.000 0.000 0.266 125 T C 1.884 176.530 174.700 -0.089 0.000 1.047 125 T CA 1.739 63.787 62.100 -0.085 0.000 1.159 125 T CB -0.236 68.598 68.868 -0.057 0.000 0.863 125 T HN 0.014 nan 8.240 nan 0.000 0.422 126 V N 2.167 122.026 119.914 -0.091 0.000 2.343 126 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 126 V C 3.004 179.035 176.094 -0.105 0.000 1.051 126 V CA 2.196 64.440 62.300 -0.093 0.000 1.036 126 V CB -1.456 30.324 31.823 -0.071 0.000 0.654 126 V HN 0.773 nan 8.190 nan 0.000 0.451 127 T N -2.106 112.385 114.554 -0.106 0.000 2.881 127 T HA -0.203 4.147 4.350 -0.000 0.000 0.270 127 T C 1.623 176.267 174.700 -0.093 0.000 1.068 127 T CA 1.582 63.622 62.100 -0.100 0.000 1.131 127 T CB -0.359 68.447 68.868 -0.104 0.000 0.871 127 T HN 0.584 nan 8.240 nan 0.000 0.479 128 E N 0.708 120.853 120.200 -0.092 0.000 2.077 128 E HA 0.041 4.390 4.350 -0.000 0.000 0.193 128 E C 0.961 177.512 176.600 -0.081 0.000 0.989 128 E CA 0.593 56.949 56.400 -0.072 0.000 0.800 128 E CB -0.247 29.418 29.700 -0.059 0.000 0.746 128 E HN 0.595 nan 8.360 nan 0.000 0.452 132 V N 2.582 122.481 119.914 -0.026 0.000 2.427 132 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 132 V C 1.848 177.947 176.094 0.008 0.000 1.051 132 V CA 1.868 64.168 62.300 -0.001 0.000 1.048 132 V CB -0.297 31.539 31.823 0.022 0.000 0.666 132 V HN 0.303 nan 8.190 nan 0.000 0.456 133 Q N -0.207 119.595 119.800 0.003 0.000 2.311 133 Q HA -0.004 4.336 4.340 -0.000 0.000 0.203 133 Q C 0.468 176.468 176.000 0.001 0.000 0.954 133 Q CA 0.249 56.062 55.803 0.016 0.000 0.885 133 Q CB 0.037 28.787 28.738 0.020 0.000 0.963 133 Q HN 0.488 nan 8.270 nan 0.000 0.471 134 K N 0.874 121.263 120.400 -0.018 0.000 3.129 134 K HA -0.180 4.140 4.320 -0.000 0.000 0.273 134 K C -0.621 175.961 176.600 -0.030 0.000 1.123 134 K CA 0.585 56.855 56.287 -0.028 0.000 0.800 134 K CB -2.075 30.413 32.500 -0.020 0.000 1.238 134 K HN 0.398 nan 8.250 nan 0.000 0.492 135 N N -0.571 118.112 118.700 -0.029 0.000 2.504 135 N HA 0.546 5.285 4.740 -0.000 0.000 0.268 135 N C -0.984 174.511 175.510 -0.026 0.000 1.184 135 N CA 0.519 53.555 53.050 -0.023 0.000 0.875 135 N CB 2.386 40.879 38.487 0.009 0.000 1.630 135 N HN 0.243 nan 8.380 nan 0.000 0.486 136 G N 1.064 109.847 108.800 -0.028 0.000 2.352 136 G HA2 0.212 4.172 3.960 -0.000 0.000 0.305 136 G HA3 0.212 4.172 3.960 -0.000 0.000 0.305 136 G C -2.657 172.215 174.900 -0.047 0.000 1.537 136 G CA -0.812 44.279 45.100 -0.015 0.000 0.959 136 G HN 0.472 nan 8.290 nan 0.000 0.668 137 Y N 0.723 120.943 120.300 -0.133 0.000 2.346 137 Y HA 0.663 5.213 4.550 -0.000 0.000 0.332 137 Y C 0.005 175.668 175.900 -0.395 0.000 0.985 137 Y CA -1.102 56.820 58.100 -0.297 0.000 1.112 137 Y CB 1.487 39.771 38.460 -0.294 0.000 1.170 137 Y HN 0.524 nan 8.280 nan 0.000 0.447 138 I N 6.662 127.182 120.570 -0.083 0.000 2.339 138 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 138 I C -1.182 174.811 176.117 -0.207 0.000 0.994 138 I CA -0.409 60.829 61.300 -0.103 0.000 1.191 138 I CB 0.804 38.768 38.000 -0.061 0.000 1.343 138 I HN 0.439 nan 8.210 nan 0.000 0.458 139 F N 4.293 124.304 119.950 0.101 0.000 2.469 139 F HA 0.426 4.953 4.527 -0.000 0.000 0.332 139 F C 0.109 175.926 175.800 0.027 0.000 1.103 139 F CA -0.637 57.393 58.000 0.050 0.000 0.979 139 F CB 1.311 40.279 39.000 -0.053 0.000 1.137 139 F HN 0.383 nan 8.300 nan 0.000 0.463 140 N N 1.173 119.998 118.700 0.209 0.000 2.342 140 N HA 0.620 5.360 4.740 -0.000 0.000 0.293 140 N C -1.640 173.930 175.510 0.101 0.000 1.026 140 N CA -0.705 52.416 53.050 0.118 0.000 0.857 140 N CB 2.451 40.986 38.487 0.079 0.000 1.256 140 N HN 0.213 nan 8.380 nan 0.000 0.484 141 V N 1.997 121.946 119.914 0.058 0.000 2.334 141 V HA 0.600 4.720 4.120 -0.000 0.000 0.281 141 V C 0.271 176.376 176.094 0.017 0.000 1.016 141 V CA -0.328 61.985 62.300 0.022 0.000 0.832 141 V CB 0.560 32.373 31.823 -0.016 0.000 0.999 141 V HN 0.850 nan 8.190 nan 0.000 0.439 142 A N 4.685 127.517 122.820 0.021 0.000 2.829 142 A HA 1.020 5.340 4.320 -0.000 0.000 0.248 142 A C 0.369 177.953 177.584 -0.000 0.000 1.654 142 A CA 0.297 52.345 52.037 0.018 0.000 0.860 142 A CB 1.113 20.128 19.000 0.023 0.000 1.696 142 A HN 1.297 nan 8.150 nan 0.000 0.576 151 A N 1.767 124.469 122.820 -0.197 0.000 4.963 151 A HA -0.213 4.107 4.320 -0.000 0.000 0.278 151 A C 1.126 178.474 177.584 -0.393 0.000 2.182 151 A CA 1.866 53.760 52.037 -0.239 0.000 0.716 151 A CB -2.258 16.633 19.000 -0.181 0.000 1.135 151 A HN 2.368 nan 8.150 nan 0.000 0.334 152 D N -1.728 118.400 120.400 -0.453 0.000 2.860 152 D HA 0.296 4.936 4.640 -0.000 0.000 0.229 152 D C 1.770 177.892 176.300 -0.297 0.000 1.169 152 D CA 2.609 56.353 54.000 -0.426 0.000 0.737 152 D CB -1.980 38.422 40.800 -0.664 0.000 1.080 152 D HN 2.755 nan 8.370 nan 0.000 0.424 153 G N -1.784 106.872 108.800 -0.240 0.000 2.166 153 G HA2 0.090 4.050 3.960 -0.000 0.000 0.260 153 G HA3 0.090 4.050 3.960 -0.000 0.000 0.260 153 G C 1.544 176.288 174.900 -0.261 0.000 0.986 153 G CA 0.940 45.907 45.100 -0.222 0.000 0.683 153 G HN 1.959 nan 8.290 nan 0.000 0.527 154 G N -1.135 107.517 108.800 -0.247 0.000 2.157 154 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.239 154 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.239 154 G C 1.266 176.032 174.900 -0.222 0.000 0.982 154 G CA 0.736 45.702 45.100 -0.223 0.000 0.650 154 G HN 1.047 nan 8.290 nan 0.000 0.527 155 I N -0.533 119.889 120.570 -0.247 0.000 2.099 155 I HA -0.213 3.957 4.170 -0.000 0.000 0.239 155 I C 2.333 178.541 176.117 0.151 0.000 1.066 155 I CA 2.155 63.398 61.300 -0.094 0.000 1.324 155 I CB -0.474 37.511 38.000 -0.025 0.000 1.037 155 I HN 0.335 nan 8.210 nan 0.000 0.401 156 Y N 1.917 122.245 120.300 0.046 0.000 2.081 156 Y HA -0.252 4.298 4.550 -0.000 0.000 0.280 156 Y C 2.420 178.403 175.900 0.138 0.000 1.163 156 Y CA 1.797 59.999 58.100 0.170 0.000 1.135 156 Y CB -1.024 37.640 38.460 0.340 0.000 0.970 156 Y HN 0.099 nan 8.280 nan 0.000 0.498 157 G N -1.266 107.475 108.800 -0.098 0.000 2.418 157 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 157 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 157 G C 1.920 176.706 174.900 -0.189 0.000 1.158 157 G CA 1.074 46.038 45.100 -0.227 0.000 0.771 157 G HN 0.490 nan 8.290 nan 0.000 0.545 158 S N 0.048 115.691 115.700 -0.095 0.000 2.353 158 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 158 S C 2.541 177.202 174.600 0.101 0.000 1.035 158 S CA 2.387 60.601 58.200 0.024 0.000 1.025 158 S CB -0.729 62.581 63.200 0.184 0.000 0.902 158 S HN 0.391 nan 8.310 nan 0.000 0.440 159 T N 1.804 116.423 114.554 0.108 0.000 2.684 159 T HA -0.127 4.222 4.350 -0.000 0.000 0.267 159 T C 1.888 176.606 174.700 0.029 0.000 1.036 159 T CA 1.731 63.876 62.100 0.075 0.000 1.148 159 T CB -0.353 68.572 68.868 0.095 0.000 0.863 159 T HN 0.489 nan 8.240 nan 0.000 0.436 160 K N -0.054 120.310 120.400 -0.060 0.000 2.002 160 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 160 K C 2.002 178.674 176.600 0.119 0.000 1.048 160 K CA 1.350 57.613 56.287 -0.041 0.000 0.930 160 K CB -0.297 32.076 32.500 -0.211 0.000 0.714 160 K HN 0.191 nan 8.250 nan 0.000 0.438 161 F N 1.019 120.919 119.950 -0.082 0.000 2.216 161 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 161 F C 2.384 178.174 175.800 -0.017 0.000 1.085 161 F CA 1.122 59.099 58.000 -0.037 0.000 1.326 161 F CB -0.757 38.230 39.000 -0.023 0.000 1.027 161 F HN 0.161 nan 8.300 nan 0.000 0.497 162 A N -0.207 122.719 122.820 0.176 0.000 1.933 162 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 162 A C 2.292 179.912 177.584 0.060 0.000 1.175 162 A CA 1.345 53.440 52.037 0.097 0.000 0.628 162 A CB -0.983 18.058 19.000 0.068 0.000 0.814 162 A HN 0.387 nan 8.150 nan 0.000 0.444 163 L N -0.725 120.528 121.223 0.049 0.000 2.109 163 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 163 L C 2.435 179.312 176.870 0.011 0.000 1.086 163 L CA 0.784 55.645 54.840 0.034 0.000 0.760 163 L CB -0.394 41.683 42.059 0.030 0.000 0.910 163 L HN 0.371 nan 8.230 nan 0.000 0.437 164 L N -0.809 120.400 121.223 -0.024 0.000 2.156 164 L HA -0.067 4.272 4.340 -0.000 0.000 0.208 164 L C 2.625 179.462 176.870 -0.054 0.000 1.095 164 L CA 1.130 55.926 54.840 -0.073 0.000 0.770 164 L CB -1.049 40.900 42.059 -0.184 0.000 0.914 164 L HN 0.294 nan 8.230 nan 0.000 0.439 165 G N -0.037 108.749 108.800 -0.023 0.000 2.422 165 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 165 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 165 G C 1.652 176.566 174.900 0.024 0.000 1.140 165 G CA 0.290 45.391 45.100 0.002 0.000 0.775 165 G HN 0.201 nan 8.290 nan 0.000 0.545 166 L N 0.380 121.625 121.223 0.037 0.000 2.005 166 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 166 L C 3.329 180.228 176.870 0.050 0.000 1.072 166 L CA 1.310 56.187 54.840 0.062 0.000 0.744 166 L CB -0.321 41.788 42.059 0.083 0.000 0.895 166 L HN 0.308 nan 8.230 nan 0.000 0.433 167 A N -0.420 122.418 122.820 0.031 0.000 1.883 167 A HA -0.241 4.078 4.320 -0.000 0.000 0.217 167 A C 2.075 179.681 177.584 0.036 0.000 1.186 167 A CA 1.772 53.825 52.037 0.026 0.000 0.624 167 A CB -0.541 18.460 19.000 0.002 0.000 0.822 167 A HN 0.477 nan 8.150 nan 0.000 0.444 168 E N -0.279 119.926 120.200 0.008 0.000 2.058 168 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 168 E C 2.388 179.038 176.600 0.084 0.000 0.997 168 E CA 1.413 57.823 56.400 0.017 0.000 0.801 168 E CB -0.630 29.060 29.700 -0.017 0.000 0.746 168 E HN 0.578 nan 8.360 nan 0.000 0.450 169 S N 0.518 116.254 115.700 0.061 0.000 2.356 169 S HA -0.105 4.364 4.470 -0.000 0.000 0.223 169 S C 2.158 176.795 174.600 0.062 0.000 1.032 169 S CA 0.829 59.065 58.200 0.060 0.000 1.005 169 S CB -0.212 63.020 63.200 0.052 0.000 0.867 169 S HN 0.166 nan 8.310 nan 0.000 0.449 170 L N -0.041 121.218 121.223 0.060 0.000 2.083 170 L HA -0.089 4.250 4.340 -0.000 0.000 0.209 170 L C 2.387 179.283 176.870 0.042 0.000 1.083 170 L CA 1.733 56.593 54.840 0.034 0.000 0.752 170 L CB -0.683 41.388 42.059 0.019 0.000 0.899 170 L HN 0.468 nan 8.230 nan 0.000 0.433 171 Y N 0.984 121.254 120.300 -0.050 0.000 2.114 171 Y HA -0.358 4.192 4.550 -0.000 0.000 0.282 171 Y C 2.771 178.634 175.900 -0.061 0.000 1.165 171 Y CA 1.894 59.956 58.100 -0.064 0.000 1.148 171 Y CB -0.158 38.272 38.460 -0.049 0.000 0.972 171 Y HN -0.042 nan 8.280 nan 0.000 0.504 172 R N 0.489 121.004 120.500 0.026 0.000 2.062 172 R HA -0.119 4.221 4.340 -0.000 0.000 0.229 172 R C 2.479 178.718 176.300 -0.101 0.000 1.128 172 R CA 1.785 57.843 56.100 -0.070 0.000 0.960 172 R CB -0.580 29.740 30.300 0.034 0.000 0.855 172 R HN 0.571 nan 8.270 nan 0.000 0.432 173 E N 0.030 120.197 120.200 -0.054 0.000 2.077 173 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 173 E C 1.505 178.054 176.600 -0.085 0.000 0.989 173 E CA 1.235 57.603 56.400 -0.055 0.000 0.800 173 E CB 0.025 29.709 29.700 -0.026 0.000 0.746 173 E HN 0.325 nan 8.360 nan 0.000 0.452 174 L N -0.022 121.135 121.223 -0.109 0.000 2.446 174 L HA 0.114 4.454 4.340 -0.000 0.000 0.219 174 L C 2.521 179.285 176.870 -0.176 0.000 1.116 174 L CA 0.305 55.068 54.840 -0.129 0.000 0.844 174 L CB -0.284 41.700 42.059 -0.125 0.000 0.970 174 L HN 0.137 nan 8.230 nan 0.000 0.457 175 A N 1.993 124.670 122.820 -0.238 0.000 1.869 175 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 175 A C 0.214 177.686 177.584 -0.187 0.000 1.203 175 A CA 2.161 54.031 52.037 -0.279 0.000 0.638 175 A CB -2.005 16.778 19.000 -0.362 0.000 0.831 175 A HN 0.313 nan 8.150 nan 0.000 0.450 176 P HA -0.106 nan 4.420 nan 0.000 0.220 176 P C 1.157 178.403 177.300 -0.090 0.000 1.148 176 P CA 0.945 63.982 63.100 -0.104 0.000 0.803 176 P CB -0.232 31.419 31.700 -0.083 0.000 0.782 177 L N -1.659 119.507 121.223 -0.095 0.000 2.552 177 L HA 0.178 4.517 4.340 -0.000 0.000 0.227 177 L C 1.704 178.524 176.870 -0.084 0.000 1.146 177 L CA 0.845 55.637 54.840 -0.080 0.000 0.858 177 L CB -1.072 40.941 42.059 -0.077 0.000 0.969 177 L HN 0.116 nan 8.230 nan 0.000 0.451 178 G N 0.754 109.490 108.800 -0.106 0.000 2.157 178 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.239 178 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.239 178 G C 0.078 174.896 174.900 -0.137 0.000 0.982 178 G CA -0.335 44.702 45.100 -0.106 0.000 0.650 178 G HN 0.273 nan 8.290 nan 0.000 0.527 179 I N 0.956 121.427 120.570 -0.165 0.000 2.354 179 I HA 0.497 4.666 4.170 -0.000 0.000 0.292 179 I C 0.743 176.678 176.117 -0.302 0.000 0.989 179 I CA -0.795 60.384 61.300 -0.202 0.000 1.188 179 I CB 1.307 39.216 38.000 -0.153 0.000 1.342 179 I HN -0.008 nan 8.210 nan 0.000 0.457 180 R N 4.582 124.794 120.500 -0.480 0.000 2.540 180 R HA 0.790 5.130 4.340 -0.000 0.000 0.287 180 R C -1.229 174.714 176.300 -0.595 0.000 0.980 180 R CA -0.812 54.882 56.100 -0.676 0.000 0.966 180 R CB 2.299 31.913 30.300 -1.143 0.000 1.106 180 R HN 0.333 nan 8.270 nan 0.000 0.480 181 V N 1.372 121.125 119.914 -0.267 0.000 2.638 181 V HA 0.442 4.562 4.120 -0.000 0.000 0.306 181 V C -0.569 175.609 176.094 0.139 0.000 1.052 181 V CA -0.665 61.618 62.300 -0.029 0.000 0.885 181 V CB 2.234 34.098 31.823 0.068 0.000 0.999 181 V HN 0.788 nan 8.190 nan 0.000 0.424 182 T N 2.455 117.105 114.554 0.160 0.000 3.011 182 T HA 0.389 4.739 4.350 -0.000 0.000 0.303 182 T C -0.328 174.485 174.700 0.188 0.000 0.997 182 T CA -0.390 61.834 62.100 0.208 0.000 1.007 182 T CB 1.650 70.741 68.868 0.372 0.000 1.017 182 T HN 0.643 nan 8.240 nan 0.000 0.443 183 T N 4.404 119.020 114.554 0.105 0.000 2.767 183 T HA 0.520 4.869 4.350 -0.000 0.000 0.288 183 T C -0.037 174.740 174.700 0.129 0.000 0.963 183 T CA -0.546 61.612 62.100 0.097 0.000 1.019 183 T CB 0.287 69.171 68.868 0.027 0.000 0.923 183 T HN 0.328 nan 8.240 nan 0.000 0.468 184 L N 3.088 124.407 121.223 0.161 0.000 2.272 184 L HA 0.435 4.774 4.340 -0.000 0.000 0.289 184 L C -0.333 176.639 176.870 0.170 0.000 1.032 184 L CA -0.798 54.180 54.840 0.230 0.000 0.810 184 L CB 0.993 43.173 42.059 0.202 0.000 1.205 184 L HN 0.697 nan 8.230 nan 0.000 0.422 185 C N 4.497 123.937 119.300 0.233 0.000 2.248 185 C HA 0.399 4.859 4.460 -0.000 0.000 0.320 185 C C -1.970 173.150 174.990 0.217 0.000 1.065 185 C CA -1.449 57.662 59.018 0.155 0.000 1.558 185 C CB -0.151 27.646 27.740 0.094 0.000 1.787 185 C HN 0.489 nan 8.230 nan 0.000 0.426 186 P HA 0.393 nan 4.420 nan 0.000 0.290 186 P C 0.249 177.559 177.300 0.017 0.000 1.283 186 P CA 0.338 63.469 63.100 0.052 0.000 0.869 186 P CB 1.728 33.312 31.700 -0.193 0.000 1.100 187 G N 0.676 109.503 108.800 0.045 0.000 2.580 187 G HA2 0.131 4.091 3.960 -0.000 0.000 0.225 187 G HA3 0.131 4.091 3.960 -0.000 0.000 0.225 187 G C -0.909 173.981 174.900 -0.016 0.000 1.521 187 G CA -0.726 44.389 45.100 0.026 0.000 1.068 187 G HN 0.407 nan 8.290 nan 0.000 0.564 188 W N -0.646 120.644 121.300 -0.017 0.000 2.257 188 W HA 0.394 5.054 4.660 -0.000 0.000 0.337 188 W C 0.025 176.523 176.519 -0.035 0.000 1.321 188 W CA -0.038 57.308 57.345 0.002 0.000 1.267 188 W CB 0.394 29.893 29.460 0.065 0.000 1.187 188 W HN 0.062 nan 8.180 nan 0.000 0.565 189 V N 3.569 123.582 119.914 0.165 0.000 2.555 189 V HA 0.120 4.240 4.120 -0.000 0.000 0.302 189 V C -0.047 176.115 176.094 0.114 0.000 1.038 189 V CA -1.363 60.978 62.300 0.068 0.000 0.887 189 V CB 1.751 33.555 31.823 -0.030 0.000 0.991 189 V HN 0.415 nan 8.190 nan 0.000 0.434 190 N N 3.650 122.392 118.700 0.070 0.000 2.671 190 N HA 0.221 4.961 4.740 -0.000 0.000 0.274 190 N C -0.115 175.422 175.510 0.046 0.000 1.188 190 N CA 0.150 53.242 53.050 0.070 0.000 1.065 190 N CB 0.087 38.601 38.487 0.044 0.000 1.415 190 N HN 0.988 nan 8.380 nan 0.000 0.511 191 T N -0.833 113.758 114.554 0.062 0.000 2.887 191 T HA 0.385 4.734 4.350 -0.000 0.000 0.292 191 T C -0.114 174.618 174.700 0.054 0.000 1.087 191 T CA -1.031 61.093 62.100 0.040 0.000 1.009 191 T CB 1.181 70.063 68.868 0.024 0.000 1.203 191 T HN 0.100 nan 8.240 nan 0.000 0.518 195 K N 2.434 122.908 120.400 0.124 0.000 2.057 195 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 195 K C 1.716 178.352 176.600 0.060 0.000 1.050 195 K CA 2.422 58.746 56.287 0.062 0.000 0.935 195 K CB -0.502 32.019 32.500 0.035 0.000 0.715 195 K HN 0.544 nan 8.250 nan 0.000 0.439 196 K N 0.246 120.687 120.400 0.068 0.000 2.211 196 K HA 0.070 4.390 4.320 -0.000 0.000 0.203 196 K C 1.041 177.685 176.600 0.072 0.000 1.050 196 K CA 0.809 57.128 56.287 0.054 0.000 0.945 196 K CB -0.300 32.228 32.500 0.046 0.000 0.732 196 K HN 0.216 nan 8.250 nan 0.000 0.451 197 A N 1.400 124.298 122.820 0.129 0.000 2.311 197 A HA 0.385 4.705 4.320 -0.000 0.000 0.272 197 A C 1.073 178.767 177.584 0.184 0.000 1.438 197 A CA 0.103 52.244 52.037 0.173 0.000 0.819 197 A CB -0.340 18.819 19.000 0.265 0.000 1.336 197 A HN 0.387 nan 8.150 nan 0.000 0.528 198 G N -0.635 108.332 108.800 0.278 0.000 3.949 198 G HA2 0.375 4.335 3.960 -0.000 0.000 0.295 198 G HA3 0.375 4.335 3.960 -0.000 0.000 0.295 198 G C 0.321 175.087 174.900 -0.223 0.000 1.286 198 G CA 0.550 45.696 45.100 0.076 0.000 1.171 198 G HN 0.731 nan 8.290 nan 0.000 0.586 199 T N 2.450 116.743 114.554 -0.435 0.000 2.793 199 T HA 0.234 4.584 4.350 -0.000 0.000 0.289 199 T C -0.460 173.832 174.700 -0.679 0.000 0.956 199 T CA -0.719 60.749 62.100 -1.052 0.000 1.177 199 T CB 1.119 69.663 68.868 -0.541 0.000 0.897 199 T HN 0.209 nan 8.240 nan 0.000 0.533 200 P HA 0.212 nan 4.420 nan 0.000 0.261 200 P C -0.344 176.495 177.300 -0.768 0.000 1.268 200 P CA -0.090 62.551 63.100 -0.766 0.000 0.833 200 P CB 0.233 31.417 31.700 -0.859 0.000 1.231 201 F N 0.847 120.579 119.950 -0.364 0.000 2.432 201 F HA 0.393 4.920 4.527 -0.000 0.000 0.329 201 F C 1.355 177.060 175.800 -0.158 0.000 1.076 201 F CA -1.030 56.833 58.000 -0.228 0.000 1.018 201 F CB 0.911 39.778 39.000 -0.223 0.000 1.201 201 F HN -0.441 nan 8.300 nan 0.000 0.489 202 K N 0.843 121.303 120.400 0.100 0.000 2.219 202 K HA 0.049 4.369 4.320 -0.000 0.000 0.258 202 K C 0.218 176.850 176.600 0.053 0.000 1.008 202 K CA -0.409 55.903 56.287 0.042 0.000 0.928 202 K CB 0.541 33.059 32.500 0.031 0.000 0.983 202 K HN 0.540 nan 8.250 nan 0.000 0.484 203 D N 1.978 122.397 120.400 0.032 0.000 2.205 203 D HA -0.219 4.421 4.640 -0.000 0.000 0.190 203 D C 1.436 177.754 176.300 0.029 0.000 1.002 203 D CA 1.800 55.820 54.000 0.033 0.000 0.848 203 D CB -0.068 40.744 40.800 0.021 0.000 0.975 203 D HN 0.575 nan 8.370 nan 0.000 0.449 204 E N 0.695 120.907 120.200 0.020 0.000 2.136 204 E HA -0.170 4.180 4.350 -0.000 0.000 0.202 204 E C 0.805 177.408 176.600 0.005 0.000 1.019 204 E CA 0.914 57.321 56.400 0.012 0.000 0.819 204 E CB -0.137 29.569 29.700 0.011 0.000 0.739 204 E HN 0.505 nan 8.360 nan 0.000 0.458 208 Q N 5.973 125.750 119.800 -0.038 0.000 2.259 208 Q HA 0.350 4.690 4.340 -0.000 0.000 0.246 208 Q C -1.742 174.211 176.000 -0.078 0.000 0.920 208 Q CA -1.972 53.808 55.803 -0.039 0.000 0.895 208 Q CB 1.263 29.987 28.738 -0.024 0.000 1.220 208 Q HN 0.323 nan 8.270 nan 0.000 0.439 209 P HA -0.193 nan 4.420 nan 0.000 0.215 209 P C 0.208 177.448 177.300 -0.101 0.000 1.153 209 P CA 1.269 64.317 63.100 -0.087 0.000 0.853 209 P CB 0.443 32.110 31.700 -0.056 0.000 0.788 210 D N -0.273 120.084 120.400 -0.072 0.000 2.218 210 D HA -0.122 4.518 4.640 -0.000 0.000 0.204 210 D C 1.611 177.867 176.300 -0.073 0.000 0.976 210 D CA 0.823 54.783 54.000 -0.066 0.000 0.853 210 D CB -0.593 40.183 40.800 -0.040 0.000 0.939 210 D HN 0.169 nan 8.370 nan 0.000 0.481 211 D N 0.069 120.419 120.400 -0.082 0.000 2.117 211 D HA -0.099 4.540 4.640 -0.000 0.000 0.197 211 D C 2.311 178.534 176.300 -0.129 0.000 0.987 211 D CA 0.463 54.424 54.000 -0.064 0.000 0.829 211 D CB -0.119 40.646 40.800 -0.058 0.000 0.961 211 D HN 0.281 nan 8.370 nan 0.000 0.460 212 L N 0.199 121.267 121.223 -0.259 0.000 2.056 212 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 212 L C 2.454 179.202 176.870 -0.204 0.000 1.078 212 L CA 0.399 55.049 54.840 -0.316 0.000 0.749 212 L CB -0.355 41.495 42.059 -0.349 0.000 0.901 212 L HN 0.069 nan 8.230 nan 0.000 0.433 213 L N 0.200 121.320 121.223 -0.171 0.000 2.017 213 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 213 L C 2.213 179.000 176.870 -0.138 0.000 1.073 213 L CA 1.840 56.581 54.840 -0.165 0.000 0.745 213 L CB -0.808 41.179 42.059 -0.119 0.000 0.894 213 L HN 0.223 nan 8.230 nan 0.000 0.432 214 N N -0.907 117.742 118.700 -0.085 0.000 2.244 214 N HA -0.122 4.617 4.740 -0.000 0.000 0.183 214 N C 1.683 177.171 175.510 -0.037 0.000 1.016 214 N CA 1.669 54.690 53.050 -0.049 0.000 0.866 214 N CB -0.423 38.053 38.487 -0.018 0.000 0.980 214 N HN 0.441 nan 8.380 nan 0.000 0.430 215 T N 1.695 116.241 114.554 -0.014 0.000 2.777 215 T HA 0.060 4.410 4.350 -0.000 0.000 0.266 215 T C 2.101 176.758 174.700 -0.071 0.000 1.040 215 T CA 0.505 62.631 62.100 0.043 0.000 1.141 215 T CB -0.049 68.964 68.868 0.242 0.000 0.868 215 T HN 0.171 nan 8.240 nan 0.000 0.444 216 I N 0.647 121.076 120.570 -0.234 0.000 2.286 216 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 216 I C 2.743 178.643 176.117 -0.362 0.000 1.115 216 I CA 1.257 62.225 61.300 -0.553 0.000 1.392 216 I CB -0.276 37.210 38.000 -0.857 0.000 1.065 216 I HN 0.136 nan 8.210 nan 0.000 0.418 217 R N -0.272 120.108 120.500 -0.199 0.000 2.081 217 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 217 R C 2.520 178.804 176.300 -0.028 0.000 1.131 217 R CA 1.760 57.807 56.100 -0.087 0.000 0.960 217 R CB -0.784 29.488 30.300 -0.048 0.000 0.856 217 R HN 0.482 nan 8.270 nan 0.000 0.436 218 C N 0.845 120.134 119.300 -0.018 0.000 2.429 218 C HA -0.024 4.436 4.460 -0.000 0.000 0.277 218 C C 2.464 177.488 174.990 0.056 0.000 1.262 218 C CA 0.599 59.632 59.018 0.024 0.000 1.733 218 C CB -0.974 26.784 27.740 0.029 0.000 2.010 218 C HN 0.444 nan 8.230 nan 0.000 0.483 219 L N 0.391 121.644 121.223 0.050 0.000 2.046 219 L HA -0.132 4.207 4.340 -0.000 0.000 0.208 219 L C 2.657 179.633 176.870 0.177 0.000 1.077 219 L CA 1.494 56.419 54.840 0.141 0.000 0.747 219 L CB -0.690 41.478 42.059 0.182 0.000 0.896 219 L HN 0.396 nan 8.230 nan 0.000 0.432 220 L N -0.211 121.067 121.223 0.091 0.000 2.191 220 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 220 L C 1.930 178.903 176.870 0.172 0.000 1.103 220 L CA 0.862 55.798 54.840 0.161 0.000 0.769 220 L CB -0.491 41.640 42.059 0.119 0.000 0.908 220 L HN 0.380 nan 8.230 nan 0.000 0.438 221 N N -0.345 118.428 118.700 0.122 0.000 2.412 221 N HA 0.128 4.868 4.740 -0.000 0.000 0.184 221 N C 0.602 176.172 175.510 0.101 0.000 1.101 221 N CA 0.200 53.311 53.050 0.101 0.000 0.881 221 N CB 0.175 38.703 38.487 0.069 0.000 0.969 221 N HN 0.227 nan 8.380 nan 0.000 0.459 222 L N 1.389 122.688 121.223 0.126 0.000 2.482 222 L HA 0.031 4.371 4.340 -0.000 0.000 0.273 222 L C 1.117 178.048 176.870 0.102 0.000 1.228 222 L CA -0.314 54.593 54.840 0.112 0.000 0.827 222 L CB 0.204 42.347 42.059 0.140 0.000 1.099 222 L HN 0.090 nan 8.230 nan 0.000 0.494 223 S N -0.047 115.696 115.700 0.072 0.000 2.566 223 S HA -0.026 4.444 4.470 -0.000 0.000 0.280 223 S C 1.013 175.646 174.600 0.054 0.000 1.343 223 S CA -0.079 58.154 58.200 0.055 0.000 1.036 223 S CB 0.699 63.921 63.200 0.037 0.000 0.866 223 S HN 0.792 nan 8.310 nan 0.000 0.526 224 E N 1.919 122.142 120.200 0.039 0.000 2.171 224 E HA -0.301 4.049 4.350 -0.000 0.000 0.197 224 E C 1.079 177.671 176.600 -0.013 0.000 0.997 224 E CA 1.937 58.348 56.400 0.018 0.000 0.810 224 E CB -0.699 29.007 29.700 0.009 0.000 0.738 224 E HN 0.836 nan 8.360 nan 0.000 0.467 225 N N 0.218 118.913 118.700 -0.009 0.000 2.336 225 N HA 0.082 4.822 4.740 -0.000 0.000 0.189 225 N C -0.937 174.561 175.510 -0.021 0.000 1.113 225 N CA -0.161 52.873 53.050 -0.027 0.000 0.858 225 N CB 0.963 39.438 38.487 -0.021 0.000 0.970 225 N HN -0.052 nan 8.380 nan 0.000 0.471 226 V N 1.501 121.418 119.914 0.006 0.000 2.461 226 V HA 0.199 4.319 4.120 -0.000 0.000 0.275 226 V C -0.015 176.098 176.094 0.032 0.000 1.047 226 V CA -0.640 61.677 62.300 0.029 0.000 0.955 226 V CB 0.673 32.532 31.823 0.060 0.000 0.988 226 V HN 0.187 nan 8.190 nan 0.000 0.471 227 C N 6.454 125.782 119.300 0.047 0.000 2.379 227 C HA 0.670 5.130 4.460 -0.000 0.000 0.323 227 C C -0.003 175.111 174.990 0.207 0.000 1.262 227 C CA -0.787 58.291 59.018 0.100 0.000 1.581 227 C CB 0.471 28.218 27.740 0.013 0.000 2.221 227 C HN 0.745 nan 8.230 nan 0.000 0.497 228 I N 2.993 123.707 120.570 0.239 0.000 2.439 228 I HA 0.232 4.402 4.170 -0.000 0.000 0.283 228 I C 1.005 177.169 176.117 0.079 0.000 1.023 228 I CA -0.242 61.147 61.300 0.148 0.000 1.100 228 I CB 1.450 39.532 38.000 0.137 0.000 1.238 228 I HN 0.780 nan 8.210 nan 0.000 0.445 229 K N 3.979 124.250 120.400 -0.214 0.000 2.057 229 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 229 K C -0.263 176.197 176.600 -0.232 0.000 1.049 229 K CA 1.646 57.570 56.287 -0.606 0.000 0.931 229 K CB 0.281 32.173 32.500 -1.013 0.000 0.714 229 K HN 0.843 nan 8.250 nan 0.000 0.440 230 D N -2.072 118.249 120.400 -0.132 0.000 2.648 230 D HA 0.313 4.953 4.640 -0.000 0.000 0.244 230 D C -1.092 175.185 176.300 -0.038 0.000 1.244 230 D CA -0.651 53.319 54.000 -0.051 0.000 0.772 230 D CB 1.037 41.791 40.800 -0.077 0.000 1.379 230 D HN -0.012 nan 8.370 nan 0.000 0.428 231 I N 0.934 121.499 120.570 -0.008 0.000 2.468 231 I HA 0.347 4.516 4.170 -0.000 0.000 0.285 231 I C -0.878 175.165 176.117 -0.123 0.000 1.039 231 I CA -1.203 60.023 61.300 -0.123 0.000 1.074 231 I CB 2.120 40.004 38.000 -0.193 0.000 1.228 231 I HN 0.273 nan 8.210 nan 0.000 0.436 232 V N 6.763 126.578 119.914 -0.165 0.000 2.406 232 V HA 0.330 4.449 4.120 -0.000 0.000 0.272 232 V C -0.327 175.676 176.094 -0.153 0.000 1.043 232 V CA -0.269 61.995 62.300 -0.058 0.000 0.915 232 V CB 0.743 32.547 31.823 -0.033 0.000 0.988 232 V HN 0.361 nan 8.190 nan 0.000 0.466 233 F N 3.594 123.539 119.950 -0.010 0.000 2.415 233 F HA 0.571 5.098 4.527 -0.000 0.000 0.348 233 F C 0.492 176.285 175.800 -0.010 0.000 1.119 233 F CA -0.151 57.842 58.000 -0.011 0.000 1.069 233 F CB 1.345 40.336 39.000 -0.014 0.000 1.124 233 F HN 0.520 nan 8.300 nan 0.000 0.472 237 K N 1.756 122.117 120.400 -0.065 0.000 2.044 237 K HA -0.011 4.309 4.320 -0.000 0.000 0.210 237 K C 1.647 178.234 176.600 -0.023 0.000 1.049 237 K CA 2.716 58.974 56.287 -0.049 0.000 0.927 237 K CB -0.334 32.093 32.500 -0.121 0.000 0.713 237 K HN 0.187 nan 8.250 nan 0.000 0.443 238 S N 0.325 115.980 115.700 -0.076 0.000 2.370 238 S HA -0.100 4.370 4.470 -0.000 0.000 0.226 238 S C 1.911 176.529 174.600 0.030 0.000 1.033 238 S CA 1.549 59.748 58.200 -0.000 0.000 1.011 238 S CB -0.369 62.824 63.200 -0.012 0.000 0.852 238 S HN 0.301 nan 8.310 nan 0.000 0.457 239 I N 1.033 121.610 120.570 0.013 0.000 2.252 239 I HA -0.174 3.995 4.170 -0.000 0.000 0.245 239 I C 2.088 178.219 176.117 0.023 0.000 1.102 239 I CA 1.063 62.375 61.300 0.019 0.000 1.385 239 I CB -0.433 37.573 38.000 0.010 0.000 1.064 239 I HN 0.239 nan 8.210 nan 0.000 0.414 240 I N 0.143 120.726 120.570 0.021 0.000 2.045 240 I HA -0.256 3.913 4.170 -0.000 0.000 0.233 240 I C 1.890 178.029 176.117 0.035 0.000 1.048 240 I CA 0.976 62.291 61.300 0.025 0.000 1.313 240 I CB -0.450 37.564 38.000 0.025 0.000 1.043 240 I HN 0.289 nan 8.210 nan 0.000 0.393 241 E N 0.000 120.230 120.200 0.050 0.000 2.725 241 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 241 E CA 0.000 56.436 56.400 0.060 0.000 0.976 241 E CB 0.000 29.758 29.700 0.096 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440