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 1mcc_1_B DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.332 177.300 0.054 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.715 31.700 0.024 0.000 0.726 2 S N 0.017 115.753 115.700 0.060 0.000 2.870 2 S HA 0.337 4.807 4.470 0.000 0.000 0.334 2 S C 0.704 175.327 174.600 0.037 0.000 1.115 2 S CA 0.202 58.440 58.200 0.063 0.000 1.570 2 S CB -0.744 62.494 63.200 0.065 0.000 1.405 2 S HN 0.709 nan 8.310 nan 0.000 0.605 3 A N 3.200 126.037 122.820 0.027 0.000 2.538 3 A HA 0.446 4.766 4.320 0.000 0.000 0.269 3 A C 0.322 177.901 177.584 -0.009 0.000 1.231 3 A CA -0.401 51.641 52.037 0.009 0.000 0.948 3 A CB 0.320 19.323 19.000 0.006 0.000 1.110 3 A HN 0.715 nan 8.150 nan 0.000 0.529 4 L N 1.834 123.053 121.223 -0.006 0.000 2.356 4 L HA 0.278 4.618 4.340 0.000 0.000 0.264 4 L C -0.531 176.336 176.870 -0.005 0.000 1.029 4 L CA -0.338 54.484 54.840 -0.029 0.000 0.897 4 L CB 1.193 43.211 42.059 -0.069 0.000 1.256 4 L HN 0.012 nan 8.230 nan 0.000 0.444 5 T N 2.347 116.900 114.554 -0.001 0.000 2.784 5 T HA 0.119 4.469 4.350 0.000 0.000 0.291 5 T C 0.001 174.711 174.700 0.017 0.000 0.942 5 T CA 0.384 62.490 62.100 0.010 0.000 1.161 5 T CB 0.671 69.544 68.868 0.009 0.000 0.885 5 T HN 0.457 nan 8.240 nan 0.000 0.534 6 Q N 3.618 123.429 119.800 0.019 0.000 2.353 6 Q HA 0.364 4.704 4.340 0.000 0.000 0.268 6 Q C -2.349 173.656 176.000 0.009 0.000 1.045 6 Q CA -2.465 53.357 55.803 0.032 0.000 0.811 6 Q CB 1.696 30.452 28.738 0.030 0.000 1.305 6 Q HN 0.335 nan 8.270 nan 0.000 0.447 7 P HA -0.096 nan 4.420 nan 0.000 0.269 7 P C -2.273 174.994 177.300 -0.055 0.000 1.200 7 P CA -0.564 62.517 63.100 -0.031 0.000 0.779 7 P CB 0.184 31.862 31.700 -0.037 0.000 0.841 8 P HA 0.012 nan 4.420 nan 0.000 0.220 8 P C 0.217 177.445 177.300 -0.121 0.000 1.154 8 P CA 1.016 64.064 63.100 -0.087 0.000 0.837 8 P CB 0.567 32.221 31.700 -0.077 0.000 0.815 9 S N -1.097 114.498 115.700 -0.175 0.000 2.536 9 S HA 0.699 5.169 4.470 0.000 0.000 0.271 9 S C -1.846 172.623 174.600 -0.218 0.000 1.134 9 S CA -0.570 57.498 58.200 -0.220 0.000 0.897 9 S CB 1.194 64.215 63.200 -0.298 0.000 1.094 9 S HN 0.169 nan 8.310 nan 0.000 0.473 10 A N 2.749 125.447 122.820 -0.203 0.000 2.402 10 A HA 0.815 5.135 4.320 0.000 0.000 0.291 10 A C -0.492 176.978 177.584 -0.190 0.000 1.051 10 A CA -0.446 51.480 52.037 -0.185 0.000 0.716 10 A CB 1.247 20.144 19.000 -0.173 0.000 1.223 10 A HN 1.495 nan 8.150 nan 0.000 0.425 11 S N 1.219 116.823 115.700 -0.159 0.000 2.569 11 S HA 0.960 5.430 4.470 0.000 0.000 0.280 11 S C -0.036 174.510 174.600 -0.089 0.000 1.111 11 S CA -0.128 57.994 58.200 -0.130 0.000 0.887 11 S CB 1.766 64.883 63.200 -0.137 0.000 1.095 11 S HN 2.009 nan 8.310 nan 0.000 0.476 12 G N 0.600 109.360 108.800 -0.066 0.000 2.911 12 G HA2 0.738 4.698 3.960 0.000 0.000 0.299 12 G HA3 0.738 4.698 3.960 0.000 0.000 0.299 12 G C -1.265 173.627 174.900 -0.013 0.000 1.283 12 G CA -0.752 44.323 45.100 -0.042 0.000 0.805 12 G HN 1.006 nan 8.290 nan 0.000 0.548 13 S N -0.994 114.700 115.700 -0.011 0.000 2.671 13 S HA 0.588 5.058 4.470 0.000 0.000 0.299 13 S C -0.941 173.655 174.600 -0.007 0.000 1.116 13 S CA -0.667 57.535 58.200 0.004 0.000 0.912 13 S CB 1.649 64.855 63.200 0.011 0.000 1.130 13 S HN 0.445 nan 8.310 nan 0.000 0.501 14 L N 2.524 123.749 121.223 0.002 0.000 2.654 14 L HA 0.340 4.680 4.340 0.000 0.000 0.271 14 L C 1.481 178.345 176.870 -0.011 0.000 1.169 14 L CA 1.682 56.521 54.840 -0.002 0.000 0.947 14 L CB -1.038 41.026 42.059 0.008 0.000 1.232 14 L HN 1.165 nan 8.230 nan 0.000 0.486 15 G N 2.352 111.138 108.800 -0.023 0.000 2.195 15 G HA2 -0.203 3.757 3.960 0.000 0.000 0.224 15 G HA3 -0.203 3.757 3.960 0.000 0.000 0.224 15 G C 0.310 175.189 174.900 -0.035 0.000 0.990 15 G CA -0.278 44.806 45.100 -0.027 0.000 0.639 15 G HN 0.526 nan 8.290 nan 0.000 0.514 16 Q N 0.883 120.660 119.800 -0.038 0.000 2.230 16 Q HA 0.667 5.007 4.340 0.000 0.000 0.253 16 Q C -0.192 175.767 176.000 -0.068 0.000 0.919 16 Q CA -0.257 55.519 55.803 -0.045 0.000 0.908 16 Q CB 1.677 30.392 28.738 -0.037 0.000 1.245 16 Q HN 0.236 nan 8.270 nan 0.000 0.437 17 S N 0.938 116.594 115.700 -0.074 0.000 2.616 17 S HA 0.569 5.039 4.470 0.000 0.000 0.277 17 S C -0.557 173.981 174.600 -0.104 0.000 1.234 17 S CA -0.881 57.258 58.200 -0.101 0.000 1.028 17 S CB 1.375 64.518 63.200 -0.095 0.000 0.988 17 S HN 0.493 nan 8.310 nan 0.000 0.522 18 V N 0.276 120.110 119.914 -0.133 0.000 2.686 18 V HA 0.732 4.852 4.120 0.000 0.000 0.306 18 V C -0.612 175.393 176.094 -0.147 0.000 1.065 18 V CA -0.552 61.667 62.300 -0.134 0.000 0.894 18 V CB 1.666 33.399 31.823 -0.150 0.000 1.004 18 V HN 0.755 nan 8.190 nan 0.000 0.424 19 T N 6.982 121.462 114.554 -0.124 0.000 2.799 19 T HA 0.744 5.094 4.350 0.000 0.000 0.286 19 T C -0.189 174.443 174.700 -0.114 0.000 0.973 19 T CA -0.032 61.994 62.100 -0.124 0.000 1.035 19 T CB 1.015 69.830 68.868 -0.087 0.000 0.932 19 T HN 0.636 nan 8.240 nan 0.000 0.469 20 I N 1.680 122.166 120.570 -0.140 0.000 2.924 20 I HA 0.631 4.801 4.170 0.000 0.000 0.316 20 I C 0.614 176.760 176.117 0.049 0.000 1.014 20 I CA -0.320 60.959 61.300 -0.035 0.000 1.106 20 I CB 1.732 39.755 38.000 0.038 0.000 1.311 20 I HN 0.523 nan 8.210 nan 0.000 0.502 21 S N 0.978 116.820 115.700 0.237 0.000 2.564 21 S HA 0.699 5.169 4.470 0.000 0.000 0.274 21 S C -1.748 173.066 174.600 0.357 0.000 1.124 21 S CA -0.554 57.806 58.200 0.265 0.000 0.869 21 S CB 1.469 64.740 63.200 0.119 0.000 1.105 21 S HN 0.834 nan 8.310 nan 0.000 0.472 22 c N 3.686 122.462 118.600 0.294 0.000 2.620 22 c HA 0.748 5.318 4.570 0.000 0.000 0.356 22 c C -0.538 173.582 174.090 0.051 0.000 1.082 22 c CA -0.287 56.107 56.329 0.108 0.000 1.293 22 c CB -0.331 42.123 42.510 -0.093 0.000 1.836 22 c HN 0.850 nan 8.230 nan 0.000 0.453 23 T N 3.933 118.499 114.554 0.020 0.000 2.867 23 T HA 0.745 5.095 4.350 0.000 0.000 0.282 23 T C 0.369 175.052 174.700 -0.027 0.000 1.000 23 T CA -0.246 61.857 62.100 0.004 0.000 1.042 23 T CB 1.719 70.595 68.868 0.013 0.000 0.973 23 T HN 1.177 nan 8.240 nan 0.000 0.465 24 G N 0.479 109.256 108.800 -0.039 0.000 2.415 24 G HA2 0.471 4.431 3.960 0.000 0.000 0.327 24 G HA3 0.471 4.431 3.960 0.000 0.000 0.327 24 G C 0.871 175.754 174.900 -0.029 0.000 1.182 24 G CA -0.718 44.348 45.100 -0.056 0.000 0.924 24 G HN 0.772 nan 8.290 nan 0.000 0.470 25 T N -1.139 113.403 114.554 -0.021 0.000 3.043 25 T HA 0.012 4.362 4.350 0.000 0.000 0.263 25 T C 1.346 176.043 174.700 -0.006 0.000 1.094 25 T CA 0.401 62.497 62.100 -0.008 0.000 1.127 25 T CB -0.151 68.716 68.868 -0.002 0.000 0.905 25 T HN 0.357 nan 8.240 nan 0.000 0.490 26 S N 2.938 118.628 115.700 -0.017 0.000 2.737 26 S HA 0.123 4.594 4.470 0.000 0.000 0.315 26 S C 0.330 174.937 174.600 0.011 0.000 1.236 26 S CA -0.396 57.800 58.200 -0.007 0.000 1.093 26 S CB 0.035 63.216 63.200 -0.032 0.000 0.832 26 S HN 0.472 nan 8.310 nan 0.000 0.507 27 S N 3.194 118.907 115.700 0.022 0.000 3.024 27 S HA 0.143 4.613 4.470 0.000 0.000 0.316 27 S C 0.638 175.271 174.600 0.055 0.000 1.197 27 S CA -0.343 57.876 58.200 0.032 0.000 1.097 27 S CB -0.155 63.060 63.200 0.025 0.000 1.471 27 S HN 0.884 nan 8.310 nan 0.000 0.543 28 D N 1.064 121.508 120.400 0.074 0.000 2.090 28 D HA -0.079 4.561 4.640 0.000 0.000 0.132 28 D C -0.248 176.160 176.300 0.180 0.000 1.489 28 D CA 0.012 54.098 54.000 0.145 0.000 1.067 28 D CB -0.256 40.623 40.800 0.133 0.000 2.840 28 D HN 0.234 nan 8.370 nan 0.000 0.222 29 V N 1.613 121.594 119.914 0.112 0.000 2.923 29 V HA 0.251 4.372 4.120 0.000 0.000 0.286 29 V C 1.953 178.124 176.094 0.129 0.000 1.376 29 V CA 1.832 64.190 62.300 0.097 0.000 1.423 29 V CB -0.054 31.785 31.823 0.026 0.000 0.865 29 V HN 0.815 nan 8.190 nan 0.000 0.514 30 G N 3.850 112.744 108.800 0.158 0.000 3.079 30 G HA2 -0.164 3.796 3.960 0.000 0.000 0.214 30 G HA3 -0.164 3.796 3.960 0.000 0.000 0.214 30 G C 0.799 175.790 174.900 0.152 0.000 1.335 30 G CA 0.025 45.200 45.100 0.124 0.000 0.822 30 G HN 1.851 nan 8.290 nan 0.000 0.545 31 G N 0.286 109.183 108.800 0.162 0.000 3.003 31 G HA2 0.484 4.444 3.960 0.000 0.000 0.266 31 G HA3 0.484 4.444 3.960 0.000 0.000 0.266 31 G C -0.568 174.426 174.900 0.156 0.000 0.755 31 G CA 0.706 45.881 45.100 0.126 0.000 2.061 31 G HN 1.005 nan 8.290 nan 0.000 0.599 32 Y N -0.866 119.487 120.300 0.088 0.000 2.452 32 Y HA 0.213 4.763 4.550 0.000 0.000 0.323 32 Y C 0.042 175.984 175.900 0.071 0.000 1.244 32 Y CA -1.121 57.046 58.100 0.112 0.000 1.158 32 Y CB 1.263 39.782 38.460 0.099 0.000 1.332 32 Y HN 0.320 nan 8.280 nan 0.000 0.456 33 N N 0.803 119.623 118.700 0.201 0.000 2.026 33 N HA 0.029 4.769 4.740 0.000 0.000 0.239 33 N C -0.882 174.757 175.510 0.215 0.000 1.283 33 N CA -0.022 53.100 53.050 0.120 0.000 0.816 33 N CB 0.298 38.727 38.487 -0.097 0.000 1.263 33 N HN 0.428 nan 8.380 nan 0.000 0.470 34 Y N 2.149 122.586 120.300 0.228 0.000 2.603 34 Y HA 0.245 4.795 4.550 0.000 0.000 0.341 34 Y C -0.649 175.504 175.900 0.421 0.000 1.272 34 Y CA 0.034 58.277 58.100 0.239 0.000 1.891 34 Y CB 0.178 38.687 38.460 0.082 0.000 1.910 34 Y HN -0.134 nan 8.280 nan 0.000 0.432 35 V N 2.148 122.259 119.914 0.328 0.000 2.350 35 V HA 0.350 4.470 4.120 0.000 0.000 0.285 35 V C -0.319 175.806 176.094 0.052 0.000 1.014 35 V CA -0.848 61.521 62.300 0.114 0.000 0.831 35 V CB 1.345 33.198 31.823 0.050 0.000 1.000 35 V HN 0.535 nan 8.190 nan 0.000 0.433 36 S N 3.114 118.787 115.700 -0.045 0.000 2.472 36 S HA 0.718 5.188 4.470 0.000 0.000 0.303 36 S C -1.219 173.238 174.600 -0.238 0.000 1.099 36 S CA -0.753 57.392 58.200 -0.092 0.000 1.077 36 S CB 1.117 64.234 63.200 -0.138 0.000 1.031 36 S HN 0.546 nan 8.310 nan 0.000 0.487 37 W N 1.810 123.006 121.300 -0.174 0.000 2.469 37 W HA 0.572 5.232 4.660 0.000 0.000 0.320 37 W C -1.105 175.250 176.519 -0.274 0.000 1.086 37 W CA -0.523 56.779 57.345 -0.073 0.000 1.211 37 W CB 1.038 30.494 29.460 -0.007 0.000 1.298 37 W HN 0.633 nan 8.180 nan 0.000 0.525 38 Y N 1.745 122.176 120.300 0.218 0.000 2.341 38 Y HA 0.277 4.827 4.550 0.000 0.000 0.338 38 Y C 0.199 176.078 175.900 -0.035 0.000 0.965 38 Y CA -1.579 56.577 58.100 0.093 0.000 1.108 38 Y CB 1.267 39.801 38.460 0.124 0.000 1.180 38 Y HN 0.268 nan 8.280 nan 0.000 0.458 39 Q N 3.390 123.106 119.800 -0.140 0.000 2.274 39 Q HA 0.280 4.620 4.340 0.000 0.000 0.256 39 Q C -1.189 174.749 176.000 -0.104 0.000 0.927 39 Q CA -0.501 55.025 55.803 -0.463 0.000 0.939 39 Q CB 1.240 29.647 28.738 -0.552 0.000 1.201 39 Q HN 0.866 nan 8.270 nan 0.000 0.426 40 Q N 3.273 123.065 119.800 -0.013 0.000 2.295 40 Q HA 0.235 4.575 4.340 0.000 0.000 0.259 40 Q C -1.670 174.380 176.000 0.084 0.000 0.966 40 Q CA -0.485 55.386 55.803 0.113 0.000 0.763 40 Q CB 1.013 29.907 28.738 0.260 0.000 1.283 40 Q HN 0.725 nan 8.270 nan 0.000 0.445 41 H N 0.903 120.079 119.070 0.178 0.000 2.562 41 H HA 0.488 5.044 4.556 0.000 0.000 0.352 41 H C -0.034 175.375 175.328 0.134 0.000 1.125 41 H CA 0.270 56.414 56.048 0.159 0.000 1.379 41 H CB 1.380 31.216 29.762 0.123 0.000 1.464 41 H HN 0.710 nan 8.280 nan 0.000 0.563 42 A N 2.012 124.988 122.820 0.259 0.000 2.491 42 A HA 0.410 4.730 4.320 0.000 0.000 0.261 42 A C 1.527 179.199 177.584 0.148 0.000 1.101 42 A CA 0.620 52.762 52.037 0.174 0.000 0.772 42 A CB -1.008 18.081 19.000 0.148 0.000 1.043 42 A HN 1.056 nan 8.150 nan 0.000 0.501 43 G N 2.048 110.918 108.800 0.115 0.000 2.308 43 G HA2 -0.250 3.710 3.960 0.000 0.000 0.221 43 G HA3 -0.250 3.710 3.960 0.000 0.000 0.221 43 G C 0.436 175.386 174.900 0.084 0.000 1.032 43 G CA 0.509 45.661 45.100 0.086 0.000 0.623 43 G HN 1.318 nan 8.290 nan 0.000 0.506 44 K N 1.028 121.499 120.400 0.117 0.000 2.090 44 K HA 0.833 5.153 4.320 0.000 0.000 0.249 44 K C 0.578 177.229 176.600 0.084 0.000 0.995 44 K CA -0.051 56.298 56.287 0.104 0.000 0.914 44 K CB 1.537 34.125 32.500 0.147 0.000 1.057 44 K HN 0.946 nan 8.250 nan 0.000 0.462 45 A N 1.932 124.789 122.820 0.062 0.000 2.425 45 A HA 0.301 4.621 4.320 0.000 0.000 0.242 45 A C -2.233 175.387 177.584 0.061 0.000 1.077 45 A CA -1.284 50.778 52.037 0.042 0.000 0.781 45 A CB -0.551 18.467 19.000 0.030 0.000 1.020 45 A HN 0.622 nan 8.150 nan 0.000 0.494 46 P HA 0.292 nan 4.420 nan 0.000 0.271 46 P C -0.998 176.375 177.300 0.123 0.000 1.216 46 P CA 0.101 63.249 63.100 0.080 0.000 0.776 46 P CB 0.485 32.188 31.700 0.005 0.000 0.881 47 K N 1.282 121.759 120.400 0.128 0.000 2.507 47 K HA 0.538 4.859 4.320 0.000 0.000 0.251 47 K C -0.780 175.814 176.600 -0.011 0.000 0.943 47 K CA -1.166 55.156 56.287 0.058 0.000 0.794 47 K CB 1.662 34.166 32.500 0.007 0.000 1.188 47 K HN 0.157 nan 8.250 nan 0.000 0.428 48 V N 5.403 125.255 119.914 -0.104 0.000 2.655 48 V HA 0.196 4.316 4.120 0.000 0.000 0.300 48 V C 0.508 176.468 176.094 -0.224 0.000 1.044 48 V CA 0.115 62.222 62.300 -0.321 0.000 1.095 48 V CB -0.071 31.477 31.823 -0.459 0.000 0.952 48 V HN 0.948 nan 8.190 nan 0.000 0.485 49 I N 4.068 124.501 120.570 -0.228 0.000 4.227 49 I HA 0.513 4.683 4.170 0.000 0.000 0.334 49 I C -0.077 175.983 176.117 -0.096 0.000 1.341 49 I CA -0.057 61.098 61.300 -0.241 0.000 1.123 49 I CB 0.474 38.172 38.000 -0.503 0.000 1.097 49 I HN 0.344 nan 8.210 nan 0.000 0.399 50 I N 1.712 122.276 120.570 -0.010 0.000 2.752 50 I HA 0.398 4.568 4.170 0.000 0.000 0.295 50 I C -1.438 174.757 176.117 0.130 0.000 1.219 50 I CA -0.606 60.752 61.300 0.096 0.000 1.030 50 I CB 2.277 40.390 38.000 0.189 0.000 1.259 50 I HN 0.134 nan 8.210 nan 0.000 0.423 51 Y N 1.641 121.920 120.300 -0.035 0.000 2.562 51 Y HA 0.561 5.112 4.550 0.000 0.000 0.345 51 Y C -0.105 175.782 175.900 -0.022 0.000 1.045 51 Y CA -1.378 56.690 58.100 -0.053 0.000 1.028 51 Y CB 1.081 39.486 38.460 -0.091 0.000 1.297 51 Y HN 0.689 nan 8.280 nan 0.000 0.463 52 E N 2.656 122.836 120.200 -0.033 0.000 2.131 52 E HA -0.221 4.129 4.350 0.000 0.000 0.166 52 E C 0.480 177.008 176.600 -0.121 0.000 1.514 52 E CA 1.122 57.443 56.400 -0.132 0.000 0.646 52 E CB -0.954 28.580 29.700 -0.277 0.000 1.051 52 E HN 0.847 nan 8.360 nan 0.000 0.315 53 V N -0.695 119.228 119.914 0.016 0.000 0.565 53 V HA -0.536 3.584 4.120 0.000 0.000 0.092 53 V C 1.489 177.590 176.094 0.013 0.000 1.978 53 V CA 2.749 65.082 62.300 0.055 0.000 3.460 53 V CB -1.216 30.632 31.823 0.042 0.000 0.751 53 V HN 0.838 nan 8.190 nan 0.000 0.781 54 N N 0.120 118.772 118.700 -0.079 0.000 2.171 54 N HA 0.132 4.872 4.740 0.000 0.000 0.212 54 N C 0.028 175.453 175.510 -0.142 0.000 1.184 54 N CA 0.093 53.093 53.050 -0.082 0.000 0.888 54 N CB 0.249 38.700 38.487 -0.061 0.000 1.038 54 N HN 0.715 nan 8.380 nan 0.000 0.517 55 K N 1.103 121.329 120.400 -0.291 0.000 2.267 55 K HA 0.323 4.643 4.320 0.000 0.000 0.282 55 K C -0.525 175.946 176.600 -0.216 0.000 1.078 55 K CA -0.545 55.511 56.287 -0.385 0.000 0.903 55 K CB 1.042 33.019 32.500 -0.870 0.000 1.111 55 K HN 0.154 nan 8.250 nan 0.000 0.475 56 R N 2.816 123.294 120.500 -0.037 0.000 2.539 56 R HA 0.234 4.574 4.340 0.000 0.000 0.275 56 R C -2.285 174.121 176.300 0.177 0.000 1.077 56 R CA -1.572 54.564 56.100 0.061 0.000 1.097 56 R CB -0.398 29.915 30.300 0.022 0.000 1.018 56 R HN 0.343 nan 8.270 nan 0.000 0.483 57 P HA 0.062 nan 4.420 nan 0.000 0.275 57 P C -0.717 176.601 177.300 0.030 0.000 1.270 57 P CA -0.441 62.716 63.100 0.095 0.000 0.791 57 P CB 0.499 32.180 31.700 -0.033 0.000 1.089 58 S N 0.217 115.919 115.700 0.003 0.000 2.509 58 S HA 0.375 4.845 4.470 0.000 0.000 0.287 58 S C 1.247 175.838 174.600 -0.016 0.000 1.248 58 S CA 0.651 58.849 58.200 -0.003 0.000 1.089 58 S CB -0.956 62.236 63.200 -0.013 0.000 0.900 58 S HN 0.923 nan 8.310 nan 0.000 0.496 59 G N 1.871 110.667 108.800 -0.007 0.000 2.159 59 G HA2 -0.230 3.730 3.960 0.000 0.000 0.227 59 G HA3 -0.230 3.730 3.960 0.000 0.000 0.227 59 G C 0.001 174.890 174.900 -0.019 0.000 0.986 59 G CA -0.307 44.788 45.100 -0.008 0.000 0.651 59 G HN 0.721 nan 8.290 nan 0.000 0.523 60 V N 3.153 123.049 119.914 -0.030 0.000 2.470 60 V HA 0.389 4.510 4.120 0.000 0.000 0.276 60 V C -0.805 175.309 176.094 0.034 0.000 1.040 60 V CA -1.095 61.164 62.300 -0.067 0.000 1.008 60 V CB 0.819 32.575 31.823 -0.112 0.000 0.990 60 V HN 0.324 nan 8.190 nan 0.000 0.477 61 P HA 0.010 nan 4.420 nan 0.000 0.265 61 P C 0.537 177.979 177.300 0.236 0.000 1.187 61 P CA 0.044 63.251 63.100 0.180 0.000 0.766 61 P CB 0.757 32.605 31.700 0.248 0.000 0.820 62 D N 2.367 122.850 120.400 0.138 0.000 2.203 62 D HA -0.216 4.424 4.640 0.000 0.000 0.199 62 D C 1.695 178.048 176.300 0.088 0.000 0.997 62 D CA 1.476 55.532 54.000 0.093 0.000 0.863 62 D CB 0.013 40.843 40.800 0.051 0.000 0.928 62 D HN 0.388 nan 8.370 nan 0.000 0.458 63 R N -1.168 119.379 120.500 0.079 0.000 2.189 63 R HA -0.011 4.329 4.340 0.000 0.000 0.223 63 R C 0.354 176.568 176.300 -0.142 0.000 1.092 63 R CA 0.148 56.208 56.100 -0.067 0.000 0.989 63 R CB -0.232 29.954 30.300 -0.190 0.000 0.876 63 R HN 0.157 nan 8.270 nan 0.000 0.457 64 F N 1.184 121.118 119.950 -0.027 0.000 2.427 64 F HA 0.161 4.688 4.527 0.000 0.000 0.352 64 F C 0.459 176.215 175.800 -0.074 0.000 1.100 64 F CA -0.211 57.757 58.000 -0.053 0.000 1.191 64 F CB 1.124 40.096 39.000 -0.047 0.000 1.128 64 F HN -0.152 nan 8.300 nan 0.000 0.533 65 S N 0.931 116.647 115.700 0.027 0.000 2.541 65 S HA 0.829 5.299 4.470 0.000 0.000 0.280 65 S C -0.282 174.264 174.600 -0.090 0.000 1.112 65 S CA -1.059 57.127 58.200 -0.023 0.000 0.925 65 S CB 1.750 64.925 63.200 -0.041 0.000 1.067 65 S HN 0.875 nan 8.310 nan 0.000 0.479 66 G N 0.628 109.384 108.800 -0.073 0.000 2.454 66 G HA2 0.721 4.681 3.960 0.000 0.000 0.329 66 G HA3 0.721 4.681 3.960 0.000 0.000 0.329 66 G C -0.954 173.934 174.900 -0.020 0.000 1.177 66 G CA -0.707 44.341 45.100 -0.086 0.000 0.951 66 G HN 0.723 nan 8.290 nan 0.000 0.485 67 S N -0.267 115.445 115.700 0.021 0.000 2.607 67 S HA 0.746 5.216 4.470 0.000 0.000 0.273 67 S C -1.221 173.437 174.600 0.098 0.000 1.148 67 S CA -0.855 57.369 58.200 0.040 0.000 0.833 67 S CB 2.456 65.663 63.200 0.012 0.000 1.130 67 S HN 0.642 nan 8.310 nan 0.000 0.470 68 K N 1.286 121.732 120.400 0.078 0.000 2.588 68 K HA 0.631 4.951 4.320 0.000 0.000 0.250 68 K C -1.861 174.775 176.600 0.059 0.000 0.972 68 K CA -0.152 56.188 56.287 0.088 0.000 0.821 68 K CB 1.858 34.418 32.500 0.100 0.000 1.249 68 K HN 0.681 nan 8.250 nan 0.000 0.442 69 S N 1.727 117.458 115.700 0.052 0.000 2.537 69 S HA 0.716 5.186 4.470 0.000 0.000 0.270 69 S C 0.009 174.630 174.600 0.035 0.000 1.142 69 S CA 0.663 58.887 58.200 0.039 0.000 0.870 69 S CB 1.144 64.361 63.200 0.029 0.000 1.112 69 S HN 1.094 nan 8.310 nan 0.000 0.466 70 G N 4.065 112.884 108.800 0.032 0.000 2.574 70 G HA2 -0.287 3.673 3.960 0.000 0.000 0.301 70 G HA3 -0.287 3.673 3.960 0.000 0.000 0.301 70 G C 0.041 174.957 174.900 0.026 0.000 1.166 70 G CA 0.854 45.971 45.100 0.027 0.000 0.971 70 G HN 0.830 nan 8.290 nan 0.000 0.542 71 N N 1.158 119.870 118.700 0.019 0.000 2.197 71 N HA 0.373 5.113 4.740 0.000 0.000 0.228 71 N C -0.480 175.035 175.510 0.008 0.000 1.212 71 N CA 0.811 53.863 53.050 0.005 0.000 0.883 71 N CB 1.152 39.638 38.487 -0.001 0.000 1.107 71 N HN 0.666 nan 8.380 nan 0.000 0.519 72 T N -0.432 114.141 114.554 0.031 0.000 2.791 72 T HA 0.738 5.088 4.350 0.000 0.000 0.288 72 T C 0.080 174.837 174.700 0.094 0.000 0.999 72 T CA -0.912 61.223 62.100 0.058 0.000 0.952 72 T CB 1.744 70.646 68.868 0.057 0.000 0.938 72 T HN 0.128 nan 8.240 nan 0.000 0.444 73 A N 3.073 125.977 122.820 0.140 0.000 2.322 73 A HA 0.803 5.123 4.320 0.000 0.000 0.269 73 A C 0.188 177.993 177.584 0.367 0.000 1.094 73 A CA -0.604 51.593 52.037 0.267 0.000 0.807 73 A CB 0.481 19.669 19.000 0.313 0.000 1.047 73 A HN 0.772 nan 8.150 nan 0.000 0.487 74 S N -0.442 115.441 115.700 0.304 0.000 2.546 74 S HA 0.601 5.071 4.470 0.000 0.000 0.274 74 S C -1.289 173.140 174.600 -0.285 0.000 1.121 74 S CA -0.441 57.810 58.200 0.084 0.000 0.887 74 S CB 1.515 64.721 63.200 0.011 0.000 1.094 74 S HN 1.018 nan 8.310 nan 0.000 0.474 75 L N 1.949 122.794 121.223 -0.630 0.000 2.376 75 L HA 0.689 5.029 4.340 0.000 0.000 0.275 75 L C -0.977 175.660 176.870 -0.388 0.000 0.987 75 L CA 0.200 54.560 54.840 -0.801 0.000 0.828 75 L CB 1.829 42.970 42.059 -1.529 0.000 1.249 75 L HN 0.628 nan 8.230 nan 0.000 0.409 76 T N 4.645 119.044 114.554 -0.258 0.000 2.770 76 T HA 0.393 4.743 4.350 0.000 0.000 0.297 76 T C -0.426 174.134 174.700 -0.233 0.000 0.997 76 T CA -0.280 61.701 62.100 -0.198 0.000 0.949 76 T CB 1.041 69.821 68.868 -0.146 0.000 0.941 76 T HN 0.345 nan 8.240 nan 0.000 0.457 77 V N 4.808 124.556 119.914 -0.276 0.000 2.387 77 V HA 0.157 4.277 4.120 0.000 0.000 0.260 77 V C 0.527 176.449 176.094 -0.286 0.000 1.054 77 V CA -0.419 61.618 62.300 -0.438 0.000 0.967 77 V CB 0.280 31.836 31.823 -0.444 0.000 1.036 77 V HN 0.948 nan 8.190 nan 0.000 0.481 78 S N 4.139 119.677 115.700 -0.269 0.000 2.473 78 S HA 0.603 5.073 4.470 0.000 0.000 0.312 78 S C 0.731 175.240 174.600 -0.151 0.000 1.087 78 S CA 0.026 58.127 58.200 -0.166 0.000 1.077 78 S CB 0.667 63.793 63.200 -0.123 0.000 1.065 78 S HN 1.502 nan 8.310 nan 0.000 0.510 79 G N 2.201 110.924 108.800 -0.129 0.000 3.081 79 G HA2 -0.148 3.812 3.960 0.000 0.000 0.603 79 G HA3 -0.148 3.812 3.960 0.000 0.000 0.603 79 G C -0.797 174.039 174.900 -0.106 0.000 1.106 79 G CA -1.023 44.020 45.100 -0.096 0.000 1.001 79 G HN 0.645 nan 8.290 nan 0.000 0.445 80 L N 1.400 122.570 121.223 -0.088 0.000 2.319 80 L HA 0.717 5.057 4.340 0.000 0.000 0.280 80 L C 0.447 177.297 176.870 -0.033 0.000 1.099 80 L CA -0.044 54.748 54.840 -0.080 0.000 0.828 80 L CB 1.382 43.395 42.059 -0.075 0.000 1.150 80 L HN 0.699 nan 8.230 nan 0.000 0.442 81 Q N 2.249 122.043 119.800 -0.011 0.000 2.297 81 Q HA 0.624 4.964 4.340 0.000 0.000 0.268 81 Q C 0.820 176.856 176.000 0.060 0.000 1.045 81 Q CA 0.284 56.105 55.803 0.030 0.000 0.861 81 Q CB 1.995 30.763 28.738 0.050 0.000 1.344 81 Q HN 0.787 nan 8.270 nan 0.000 0.452 82 A N 1.625 124.484 122.820 0.064 0.000 1.873 82 A HA -0.225 4.095 4.320 0.000 0.000 0.219 82 A C 1.071 178.726 177.584 0.119 0.000 1.269 82 A CA 1.975 54.058 52.037 0.076 0.000 0.671 82 A CB -0.535 18.503 19.000 0.063 0.000 0.842 82 A HN 0.713 nan 8.150 nan 0.000 0.460 83 E N 0.394 120.684 120.200 0.150 0.000 2.321 83 E HA 0.077 4.427 4.350 0.000 0.000 0.189 83 E C 0.249 177.097 176.600 0.413 0.000 1.125 83 E CA 0.113 56.663 56.400 0.250 0.000 1.005 83 E CB -0.296 29.485 29.700 0.135 0.000 1.140 83 E HN 0.523 nan 8.360 nan 0.000 0.457 84 D N 0.093 120.665 120.400 0.285 0.000 2.289 84 D HA -0.093 4.548 4.640 0.000 0.000 0.207 84 D C 0.486 176.924 176.300 0.231 0.000 0.966 84 D CA 0.265 54.456 54.000 0.318 0.000 0.868 84 D CB 0.031 40.927 40.800 0.160 0.000 0.943 84 D HN 0.273 nan 8.370 nan 0.000 0.514 85 E N 0.586 120.891 120.200 0.175 0.000 2.603 85 E HA 0.227 4.578 4.350 0.000 0.000 0.242 85 E C -0.605 176.106 176.600 0.185 0.000 1.083 85 E CA -0.233 56.238 56.400 0.118 0.000 0.950 85 E CB 0.063 29.838 29.700 0.126 0.000 0.952 85 E HN 0.143 nan 8.360 nan 0.000 0.498 86 A N 4.574 127.447 122.820 0.088 0.000 2.511 86 A HA 0.290 4.610 4.320 0.000 0.000 0.293 86 A C -1.451 176.221 177.584 0.146 0.000 1.098 86 A CA -0.935 51.175 52.037 0.122 0.000 0.643 86 A CB 1.053 19.995 19.000 -0.096 0.000 1.302 86 A HN 0.566 nan 8.150 nan 0.000 0.446 87 D N 0.514 121.052 120.400 0.231 0.000 2.304 87 D HA 0.535 5.175 4.640 0.000 0.000 0.250 87 D C -1.326 175.284 176.300 0.517 0.000 1.107 87 D CA 0.950 55.072 54.000 0.203 0.000 0.885 87 D CB 0.701 41.614 40.800 0.189 0.000 1.192 87 D HN 0.291 nan 8.370 nan 0.000 0.436 88 Y N 1.224 121.487 120.300 -0.062 0.000 2.446 88 Y HA 0.384 4.934 4.550 0.000 0.000 0.345 88 Y C -0.296 175.627 175.900 0.038 0.000 0.984 88 Y CA -0.938 57.263 58.100 0.168 0.000 1.058 88 Y CB 1.018 39.641 38.460 0.271 0.000 1.220 88 Y HN 0.248 nan 8.280 nan 0.000 0.455 89 Y N 0.272 120.829 120.300 0.427 0.000 2.634 89 Y HA 0.689 5.239 4.550 0.000 0.000 0.340 89 Y C 0.144 176.054 175.900 0.017 0.000 1.058 89 Y CA -1.489 56.745 58.100 0.223 0.000 1.081 89 Y CB 1.564 40.146 38.460 0.203 0.000 1.295 89 Y HN 0.734 nan 8.280 nan 0.000 0.487 90 c N -1.121 117.401 118.600 -0.131 0.000 3.108 90 c HA 0.961 5.531 4.570 0.000 0.000 0.321 90 c C -0.365 173.437 174.090 -0.481 0.000 1.357 90 c CA -1.033 54.936 56.329 -0.600 0.000 1.562 90 c CB 1.508 43.309 42.510 -1.180 0.000 2.003 90 c HN 0.840 nan 8.230 nan 0.000 0.460 91 S N -0.251 115.160 115.700 -0.481 0.000 2.550 91 S HA 0.825 5.295 4.470 0.000 0.000 0.270 91 S C -1.336 173.127 174.600 -0.229 0.000 1.145 91 S CA -0.094 57.818 58.200 -0.479 0.000 0.852 91 S CB 1.791 64.778 63.200 -0.355 0.000 1.119 91 S HN 1.202 nan 8.310 nan 0.000 0.465 92 S N 1.966 117.603 115.700 -0.105 0.000 2.592 92 S HA 0.352 4.822 4.470 0.000 0.000 0.275 92 S C -1.999 172.802 174.600 0.335 0.000 1.169 92 S CA -0.546 57.721 58.200 0.111 0.000 0.958 92 S CB 1.021 64.135 63.200 -0.143 0.000 1.095 92 S HN 0.712 nan 8.310 nan 0.000 0.471 93 Y N 4.093 124.568 120.300 0.291 0.000 2.595 93 Y HA 0.391 4.941 4.550 0.000 0.000 0.347 93 Y C 0.117 176.137 175.900 0.200 0.000 1.025 93 Y CA -0.733 57.494 58.100 0.211 0.000 1.295 93 Y CB 0.363 38.746 38.460 -0.128 0.000 1.147 93 Y HN 0.462 nan 8.280 nan 0.000 0.515 94 E N 5.823 126.164 120.200 0.235 0.000 1.999 94 E HA 0.236 4.586 4.350 0.000 0.000 0.296 94 E C 1.246 177.726 176.600 -0.200 0.000 1.187 94 E CA 0.544 56.981 56.400 0.062 0.000 1.229 94 E CB -0.543 29.196 29.700 0.064 0.000 1.131 94 E HN 1.026 nan 8.360 nan 0.000 0.478 95 G N 2.684 111.201 108.800 -0.472 0.000 2.614 95 G HA2 -0.307 3.653 3.960 0.000 0.000 0.303 95 G HA3 -0.307 3.653 3.960 0.000 0.000 0.303 95 G C 0.019 174.291 174.900 -1.047 0.000 1.270 95 G CA 0.181 44.725 45.100 -0.927 0.000 0.988 95 G HN 0.449 nan 8.290 nan 0.000 0.551 96 S N 1.020 116.413 115.700 -0.513 0.000 2.442 96 S HA 0.573 5.043 4.470 0.000 0.000 0.297 96 S C 0.492 174.932 174.600 -0.267 0.000 1.131 96 S CA 0.760 58.874 58.200 -0.143 0.000 1.092 96 S CB 1.546 64.731 63.200 -0.025 0.000 0.998 96 S HN 0.805 nan 8.310 nan 0.000 0.478 97 D N 1.537 121.592 120.400 -0.575 0.000 1.806 97 D HA -0.130 4.510 4.640 0.000 0.000 0.211 97 D C -0.351 175.408 176.300 -0.901 0.000 0.934 97 D CA 0.415 54.045 54.000 -0.617 0.000 1.050 97 D CB -0.721 39.897 40.800 -0.303 0.000 1.373 97 D HN 0.543 nan 8.370 nan 0.000 0.680 98 N N 0.534 118.659 118.700 -0.958 0.000 2.804 98 N HA 0.218 4.958 4.740 0.000 0.000 0.251 98 N C -1.255 174.117 175.510 -0.231 0.000 1.250 98 N CA -0.159 52.594 53.050 -0.494 0.000 0.820 98 N CB 0.100 38.451 38.487 -0.228 0.000 1.156 98 N HN -0.136 nan 8.380 nan 0.000 0.512 99 F N 1.646 121.637 119.950 0.068 0.000 2.291 99 F HA 0.304 4.831 4.527 0.000 0.000 0.368 99 F C 0.523 176.426 175.800 0.171 0.000 1.085 99 F CA -0.998 57.081 58.000 0.131 0.000 1.165 99 F CB 0.324 39.435 39.000 0.186 0.000 1.429 99 F HN -0.108 nan 8.300 nan 0.000 0.503 100 V N 3.736 123.795 119.914 0.242 0.000 2.508 100 V HA 0.158 4.279 4.120 0.000 0.000 0.281 100 V C 0.049 176.205 176.094 0.104 0.000 1.041 100 V CA -0.318 62.077 62.300 0.159 0.000 1.016 100 V CB 0.152 32.015 31.823 0.067 0.000 0.984 100 V HN 0.343 nan 8.190 nan 0.000 0.478 101 F N 2.371 122.333 119.950 0.020 0.000 2.432 101 F HA 0.724 5.251 4.527 0.000 0.000 0.329 101 F C 1.048 176.847 175.800 -0.001 0.000 1.076 101 F CA -0.030 57.967 58.000 -0.005 0.000 1.018 101 F CB 1.569 40.551 39.000 -0.029 0.000 1.201 101 F HN 0.623 nan 8.300 nan 0.000 0.489 102 G N 0.078 108.952 108.800 0.124 0.000 2.563 102 G HA2 0.377 4.337 3.960 0.000 0.000 0.283 102 G HA3 0.377 4.337 3.960 0.000 0.000 0.283 102 G C 0.235 175.240 174.900 0.176 0.000 1.309 102 G CA -0.436 44.706 45.100 0.069 0.000 1.022 102 G HN 0.609 nan 8.290 nan 0.000 0.501 103 T N -0.662 113.949 114.554 0.095 0.000 3.086 103 T HA 0.481 4.831 4.350 0.000 0.000 0.250 103 T C 0.969 175.680 174.700 0.018 0.000 1.074 103 T CA 0.786 62.941 62.100 0.092 0.000 0.988 103 T CB -0.156 68.740 68.868 0.048 0.000 0.988 103 T HN 1.806 nan 8.240 nan 0.000 0.530 104 G N 0.537 109.278 108.800 -0.099 0.000 2.525 104 G HA2 0.202 4.162 3.960 0.000 0.000 0.685 104 G HA3 0.202 4.162 3.960 0.000 0.000 0.685 104 G C -0.615 174.144 174.900 -0.235 0.000 1.290 104 G CA -0.583 44.215 45.100 -0.504 0.000 0.915 104 G HN 0.391 nan 8.290 nan 0.000 0.548 105 T N -0.597 113.805 114.554 -0.253 0.000 2.649 105 T HA 0.742 5.092 4.350 0.000 0.000 0.305 105 T C -0.931 173.678 174.700 -0.151 0.000 1.409 105 T CA -0.455 61.566 62.100 -0.131 0.000 1.021 105 T CB 2.036 70.877 68.868 -0.045 0.000 1.726 105 T HN 0.842 nan 8.240 nan 0.000 0.475 106 K N 0.678 120.979 120.400 -0.165 0.000 2.557 106 K HA 0.634 4.954 4.320 0.000 0.000 0.261 106 K C -1.995 174.454 176.600 -0.251 0.000 0.932 106 K CA -0.558 55.626 56.287 -0.171 0.000 0.829 106 K CB 2.187 34.604 32.500 -0.137 0.000 1.358 106 K HN 0.359 nan 8.250 nan 0.000 0.430 107 V N 2.856 122.598 119.914 -0.287 0.000 2.347 107 V HA 0.355 4.476 4.120 0.000 0.000 0.280 107 V C -0.518 175.487 176.094 -0.148 0.000 1.021 107 V CA -0.538 61.595 62.300 -0.278 0.000 0.847 107 V CB 1.371 32.955 31.823 -0.398 0.000 0.990 107 V HN 0.777 nan 8.190 nan 0.000 0.444 108 T N 4.209 118.676 114.554 -0.144 0.000 2.758 108 T HA 0.418 4.768 4.350 0.000 0.000 0.285 108 T C -0.110 174.562 174.700 -0.047 0.000 0.981 108 T CA -0.430 61.611 62.100 -0.097 0.000 0.965 108 T CB 1.596 70.351 68.868 -0.188 0.000 0.927 108 T HN 0.279 nan 8.240 nan 0.000 0.448 109 V N 5.729 125.649 119.914 0.009 0.000 2.356 109 V HA 0.191 4.311 4.120 0.000 0.000 0.258 109 V C 0.459 176.608 176.094 0.092 0.000 1.065 109 V CA -0.540 61.782 62.300 0.036 0.000 0.935 109 V CB -0.395 31.453 31.823 0.041 0.000 1.061 109 V HN 0.740 nan 8.190 nan 0.000 0.484 110 L N 4.197 125.484 121.223 0.108 0.000 2.483 110 L HA 0.428 4.768 4.340 0.000 0.000 0.276 110 L C 1.224 178.187 176.870 0.155 0.000 1.213 110 L CA 0.611 55.584 54.840 0.222 0.000 0.843 110 L CB 0.234 42.422 42.059 0.214 0.000 1.107 110 L HN 0.707 nan 8.230 nan 0.000 0.487 111 G N 1.970 110.863 108.800 0.156 0.000 5.284 111 G HA2 0.224 4.184 3.960 0.000 0.000 0.236 111 G HA3 0.224 4.184 3.960 0.000 0.000 0.236 111 G C -0.541 174.339 174.900 -0.033 0.000 0.870 111 G CA -0.148 44.985 45.100 0.054 0.000 0.724 111 G HN 0.532 nan 8.290 nan 0.000 0.336 112 Q N 0.280 120.032 119.800 -0.081 0.000 2.377 112 Q HA 0.483 4.823 4.340 0.000 0.000 0.279 112 Q C -2.959 172.971 176.000 -0.117 0.000 1.049 112 Q CA -1.655 53.971 55.803 -0.296 0.000 0.825 112 Q CB 3.099 31.300 28.738 -0.896 0.000 1.401 112 Q HN 0.021 nan 8.270 nan 0.000 0.404 113 P HA 0.060 nan 4.420 nan 0.000 0.271 113 P C -1.212 176.185 177.300 0.163 0.000 1.218 113 P CA -0.032 63.094 63.100 0.044 0.000 0.780 113 P CB 0.514 32.223 31.700 0.015 0.000 0.901 114 K N 1.492 122.028 120.400 0.227 0.000 2.412 114 K HA 0.440 4.760 4.320 0.000 0.000 0.281 114 K C -0.193 176.546 176.600 0.231 0.000 1.027 114 K CA -0.018 56.455 56.287 0.310 0.000 0.989 114 K CB 0.546 33.176 32.500 0.216 0.000 0.935 114 K HN 0.446 nan 8.250 nan 0.000 0.475 115 A N 3.928 126.912 122.820 0.273 0.000 2.311 115 A HA 0.271 4.591 4.320 0.000 0.000 0.306 115 A C -0.634 176.984 177.584 0.056 0.000 1.189 115 A CA -0.923 51.209 52.037 0.157 0.000 0.791 115 A CB 0.521 19.616 19.000 0.159 0.000 1.172 115 A HN 0.614 nan 8.150 nan 0.000 0.481 116 N N 3.645 122.371 118.700 0.043 0.000 2.488 116 N HA 0.395 5.135 4.740 0.000 0.000 0.274 116 N C -2.389 173.102 175.510 -0.032 0.000 1.111 116 N CA -1.205 51.831 53.050 -0.022 0.000 0.974 116 N CB 0.950 39.469 38.487 0.053 0.000 1.089 116 N HN 0.470 nan 8.380 nan 0.000 0.465 117 P HA 0.023 nan 4.420 nan 0.000 0.268 117 P C -0.577 176.722 177.300 -0.002 0.000 1.205 117 P CA -0.035 63.045 63.100 -0.033 0.000 0.771 117 P CB 0.393 31.944 31.700 -0.249 0.000 0.858 118 T N 2.539 117.125 114.554 0.054 0.000 2.723 118 T HA 0.229 4.579 4.350 0.000 0.000 0.297 118 T C 0.388 175.105 174.700 0.029 0.000 0.925 118 T CA -0.218 61.907 62.100 0.041 0.000 1.030 118 T CB 0.082 68.989 68.868 0.065 0.000 0.905 118 T HN 0.092 nan 8.240 nan 0.000 0.502 119 V N 4.399 124.306 119.914 -0.011 0.000 2.644 119 V HA 0.503 4.623 4.120 0.000 0.000 0.295 119 V C 0.488 176.576 176.094 -0.009 0.000 1.053 119 V CA -0.421 61.864 62.300 -0.024 0.000 0.987 119 V CB 1.711 33.488 31.823 -0.077 0.000 1.006 119 V HN 0.986 nan 8.190 nan 0.000 0.472 120 T N 4.778 119.345 114.554 0.022 0.000 3.233 120 T HA 0.222 4.572 4.350 0.000 0.000 0.324 120 T C -0.720 173.976 174.700 -0.008 0.000 0.992 120 T CA -0.352 61.736 62.100 -0.020 0.000 1.414 120 T CB 0.462 69.388 68.868 0.097 0.000 0.935 120 T HN 0.412 nan 8.240 nan 0.000 0.544 121 L N 3.364 124.533 121.223 -0.090 0.000 2.418 121 L HA 0.601 4.941 4.340 0.000 0.000 0.274 121 L C -1.318 175.482 176.870 -0.117 0.000 1.135 121 L CA 0.217 55.054 54.840 -0.005 0.000 0.870 121 L CB -0.312 41.719 42.059 -0.046 0.000 1.154 121 L HN 0.371 nan 8.230 nan 0.000 0.462 122 F N 6.508 126.483 119.950 0.043 0.000 2.458 122 F HA 0.646 5.173 4.527 0.000 0.000 0.336 122 F C -2.056 173.718 175.800 -0.044 0.000 1.114 122 F CA -2.086 55.920 58.000 0.010 0.000 0.987 122 F CB 1.276 40.278 39.000 0.002 0.000 1.130 122 F HN 0.446 nan 8.300 nan 0.000 0.458 123 P HA 0.357 nan 4.420 nan 0.000 0.287 123 P C -2.736 174.430 177.300 -0.223 0.000 1.279 123 P CA -2.358 60.643 63.100 -0.164 0.000 0.867 123 P CB 0.544 32.220 31.700 -0.039 0.000 1.127 124 P HA -0.050 nan 4.420 nan 0.000 0.251 124 P C 0.274 177.475 177.300 -0.165 0.000 1.154 124 P CA 0.579 63.431 63.100 -0.414 0.000 0.805 124 P CB -0.608 30.658 31.700 -0.724 0.000 0.759 125 S N 2.167 117.814 115.700 -0.089 0.000 2.558 125 S HA -0.005 4.465 4.470 0.000 0.000 0.288 125 S C 1.622 176.218 174.600 -0.006 0.000 1.318 125 S CA 0.206 58.395 58.200 -0.019 0.000 1.056 125 S CB 0.352 63.544 63.200 -0.014 0.000 0.853 125 S HN 0.456 nan 8.310 nan 0.000 0.505 126 S N 2.440 118.157 115.700 0.029 0.000 2.380 126 S HA -0.224 4.246 4.470 0.000 0.000 0.229 126 S C 1.543 176.157 174.600 0.022 0.000 1.043 126 S CA 1.352 59.577 58.200 0.042 0.000 1.038 126 S CB -0.775 62.454 63.200 0.048 0.000 0.872 126 S HN 0.814 nan 8.310 nan 0.000 0.456 127 E N 1.529 121.733 120.200 0.007 0.000 2.012 127 E HA -0.184 4.166 4.350 0.000 0.000 0.197 127 E C 2.139 178.730 176.600 -0.015 0.000 1.007 127 E CA 1.441 57.838 56.400 -0.004 0.000 0.816 127 E CB -0.756 28.938 29.700 -0.011 0.000 0.762 127 E HN 0.805 nan 8.360 nan 0.000 0.451 128 E N 0.211 120.391 120.200 -0.034 0.000 2.147 128 E HA -0.215 4.135 4.350 0.000 0.000 0.199 128 E C 1.958 178.536 176.600 -0.038 0.000 1.005 128 E CA 0.804 57.172 56.400 -0.053 0.000 0.810 128 E CB 0.090 29.736 29.700 -0.090 0.000 0.736 128 E HN 0.041 nan 8.360 nan 0.000 0.460 129 L N 0.628 121.841 121.223 -0.016 0.000 2.056 129 L HA -0.144 4.196 4.340 0.000 0.000 0.207 129 L C 2.352 179.236 176.870 0.024 0.000 1.078 129 L CA 1.577 56.430 54.840 0.022 0.000 0.749 129 L CB -1.211 40.891 42.059 0.072 0.000 0.901 129 L HN 0.222 nan 8.230 nan 0.000 0.433 130 Q N -0.945 118.865 119.800 0.017 0.000 2.364 130 Q HA -0.077 4.263 4.340 0.000 0.000 0.209 130 Q C 1.751 177.755 176.000 0.005 0.000 0.977 130 Q CA 1.181 56.993 55.803 0.015 0.000 0.885 130 Q CB -0.002 28.744 28.738 0.013 0.000 0.941 130 Q HN 0.507 nan 8.270 nan 0.000 0.464 131 A N -0.025 122.793 122.820 -0.004 0.000 2.308 131 A HA 0.096 4.416 4.320 0.000 0.000 0.217 131 A C 0.339 177.918 177.584 -0.008 0.000 1.216 131 A CA 0.067 52.098 52.037 -0.010 0.000 0.864 131 A CB 0.130 19.117 19.000 -0.023 0.000 0.902 131 A HN 0.458 nan 8.150 nan 0.000 0.499 132 N N -0.993 117.708 118.700 0.001 0.000 2.754 132 N HA -0.144 4.596 4.740 0.000 0.000 0.248 132 N C -0.539 174.968 175.510 -0.006 0.000 1.093 132 N CA 1.191 54.246 53.050 0.009 0.000 0.699 132 N CB -1.242 37.252 38.487 0.012 0.000 1.016 132 N HN 0.652 nan 8.380 nan 0.000 0.552 133 K N -0.248 120.137 120.400 -0.025 0.000 2.208 133 K HA 0.828 5.148 4.320 0.000 0.000 0.247 133 K C -0.820 175.729 176.600 -0.085 0.000 0.953 133 K CA -0.458 55.795 56.287 -0.056 0.000 0.837 133 K CB 1.737 34.191 32.500 -0.075 0.000 1.131 133 K HN 0.154 nan 8.250 nan 0.000 0.431 134 A N 1.459 124.207 122.820 -0.121 0.000 2.375 134 A HA 0.605 4.925 4.320 0.000 0.000 0.295 134 A C -1.143 176.283 177.584 -0.264 0.000 1.066 134 A CA -0.540 51.364 52.037 -0.223 0.000 0.722 134 A CB 1.401 20.305 19.000 -0.161 0.000 1.206 134 A HN 0.533 nan 8.150 nan 0.000 0.435 135 T N 3.340 117.696 114.554 -0.330 0.000 3.237 135 T HA 0.494 4.844 4.350 0.000 0.000 0.319 135 T C -0.657 173.865 174.700 -0.297 0.000 1.037 135 T CA -0.396 61.531 62.100 -0.290 0.000 1.048 135 T CB 0.658 69.379 68.868 -0.246 0.000 1.081 135 T HN 0.761 nan 8.240 nan 0.000 0.455 136 L N 1.012 122.068 121.223 -0.279 0.000 2.325 136 L HA 0.986 5.326 4.340 0.000 0.000 0.278 136 L C -0.449 176.510 176.870 0.147 0.000 1.023 136 L CA -1.223 53.559 54.840 -0.096 0.000 0.811 136 L CB 1.063 43.056 42.059 -0.110 0.000 1.249 136 L HN 0.242 nan 8.230 nan 0.000 0.431 137 V N 1.668 121.734 119.914 0.253 0.000 2.547 137 V HA 0.268 4.388 4.120 0.000 0.000 0.299 137 V C -0.324 176.036 176.094 0.444 0.000 1.040 137 V CA -0.419 62.078 62.300 0.330 0.000 0.913 137 V CB 1.822 33.736 31.823 0.151 0.000 0.992 137 V HN 0.976 nan 8.190 nan 0.000 0.449 138 c N 7.031 125.900 118.600 0.447 0.000 2.301 138 c HA 0.561 5.131 4.570 0.000 0.000 0.313 138 c C -0.196 174.020 174.090 0.210 0.000 1.121 138 c CA -0.814 55.656 56.329 0.235 0.000 1.507 138 c CB -0.656 41.842 42.510 -0.021 0.000 1.975 138 c HN 0.800 nan 8.230 nan 0.000 0.425 139 L N 6.984 128.355 121.223 0.247 0.000 2.360 139 L HA 0.530 4.870 4.340 0.000 0.000 0.276 139 L C -0.447 176.510 176.870 0.145 0.000 1.121 139 L CA 0.700 55.664 54.840 0.207 0.000 0.845 139 L CB 0.435 42.646 42.059 0.254 0.000 1.143 139 L HN 0.584 nan 8.230 nan 0.000 0.452 140 I N 5.098 125.753 120.570 0.142 0.000 2.355 140 I HA 0.476 4.646 4.170 0.000 0.000 0.288 140 I C -0.065 176.240 176.117 0.314 0.000 0.999 140 I CA 0.120 61.481 61.300 0.101 0.000 1.163 140 I CB 1.365 39.305 38.000 -0.100 0.000 1.316 140 I HN 0.697 nan 8.210 nan 0.000 0.454 141 S N 1.970 117.847 115.700 0.296 0.000 2.671 141 S HA 0.630 5.100 4.470 0.000 0.000 0.299 141 S C -0.172 174.630 174.600 0.337 0.000 1.116 141 S CA -0.756 57.633 58.200 0.315 0.000 0.912 141 S CB 1.725 65.028 63.200 0.173 0.000 1.130 141 S HN 0.616 nan 8.310 nan 0.000 0.501 142 D N -0.403 120.114 120.400 0.195 0.000 2.911 142 D HA -0.138 4.502 4.640 0.000 0.000 0.227 142 D C -0.450 175.959 176.300 0.182 0.000 1.164 142 D CA 1.411 55.486 54.000 0.124 0.000 0.782 142 D CB -1.708 39.148 40.800 0.093 0.000 1.094 142 D HN 0.561 nan 8.370 nan 0.000 0.425 143 F N -0.797 119.187 119.950 0.057 0.000 2.385 143 F HA 0.659 5.186 4.527 0.000 0.000 0.336 143 F C -0.269 175.630 175.800 0.165 0.000 1.100 143 F CA -1.336 56.640 58.000 -0.040 0.000 1.116 143 F CB 0.870 39.731 39.000 -0.232 0.000 1.166 143 F HN -0.058 nan 8.300 nan 0.000 0.511 144 Y N 3.824 124.181 120.300 0.094 0.000 2.470 144 Y HA 0.565 5.115 4.550 0.000 0.000 0.341 144 Y C -3.004 173.056 175.900 0.265 0.000 1.021 144 Y CA -2.906 55.282 58.100 0.146 0.000 1.025 144 Y CB 2.652 41.194 38.460 0.137 0.000 1.266 144 Y HN 0.512 nan 8.280 nan 0.000 0.448 145 P HA 0.166 nan 4.420 nan 0.000 0.279 145 P C 0.273 177.385 177.300 -0.314 0.000 1.239 145 P CA -0.048 62.533 63.100 -0.864 0.000 0.789 145 P CB 1.215 32.386 31.700 -0.881 0.000 0.933 146 G N 1.902 110.210 108.800 -0.821 0.000 3.231 146 G HA2 0.193 4.153 3.960 0.000 0.000 0.213 146 G HA3 0.193 4.153 3.960 0.000 0.000 0.213 146 G C 0.320 175.023 174.900 -0.329 0.000 1.058 146 G CA 0.193 44.590 45.100 -1.172 0.000 1.643 146 G HN 0.780 nan 8.290 nan 0.000 0.548 147 A N -0.783 122.058 122.820 0.034 0.000 2.449 147 A HA 0.813 5.133 4.320 0.000 0.000 0.302 147 A C -1.196 176.485 177.584 0.162 0.000 1.048 147 A CA -0.609 51.477 52.037 0.080 0.000 0.708 147 A CB 2.610 21.580 19.000 -0.050 0.000 1.274 147 A HN 0.731 nan 8.150 nan 0.000 0.410 148 V N 1.203 121.157 119.914 0.067 0.000 2.924 148 V HA 0.517 4.637 4.120 0.000 0.000 0.300 148 V C -0.390 175.669 176.094 -0.058 0.000 1.227 148 V CA -0.307 61.963 62.300 -0.050 0.000 0.954 148 V CB 2.654 34.245 31.823 -0.386 0.000 1.055 148 V HN 1.059 nan 8.190 nan 0.000 0.429 149 T N 4.403 118.920 114.554 -0.062 0.000 2.882 149 T HA 0.701 5.051 4.350 0.000 0.000 0.287 149 T C -0.665 173.998 174.700 -0.061 0.000 0.992 149 T CA -0.277 61.797 62.100 -0.043 0.000 1.076 149 T CB 1.487 70.335 68.868 -0.033 0.000 0.961 149 T HN 0.456 nan 8.240 nan 0.000 0.490 150 V N 1.821 121.718 119.914 -0.028 0.000 2.686 150 V HA 0.849 4.969 4.120 0.000 0.000 0.306 150 V C -0.505 175.606 176.094 0.028 0.000 1.065 150 V CA -0.722 61.559 62.300 -0.031 0.000 0.894 150 V CB 1.751 33.580 31.823 0.009 0.000 1.004 150 V HN 1.122 nan 8.190 nan 0.000 0.424 151 A N 3.733 126.543 122.820 -0.016 0.000 2.572 151 A HA 0.914 5.234 4.320 0.000 0.000 0.295 151 A C -2.087 175.504 177.584 0.013 0.000 1.072 151 A CA -0.552 51.533 52.037 0.080 0.000 0.691 151 A CB 1.378 20.406 19.000 0.048 0.000 1.291 151 A HN 0.713 nan 8.150 nan 0.000 0.404 152 W N 0.489 121.814 121.300 0.040 0.000 2.736 152 W HA 0.747 5.407 4.660 0.000 0.000 0.355 152 W C -0.223 176.346 176.519 0.083 0.000 1.102 152 W CA -0.255 57.135 57.345 0.076 0.000 1.164 152 W CB 2.040 31.555 29.460 0.093 0.000 1.422 152 W HN 0.601 nan 8.180 nan 0.000 0.572 153 K N 1.363 121.984 120.400 0.369 0.000 2.535 153 K HA 0.707 5.027 4.320 0.000 0.000 0.251 153 K C -1.183 175.524 176.600 0.177 0.000 0.942 153 K CA -0.842 55.574 56.287 0.215 0.000 0.798 153 K CB 2.110 34.671 32.500 0.101 0.000 1.267 153 K HN 0.405 nan 8.250 nan 0.000 0.434 154 A N 2.203 125.058 122.820 0.059 0.000 2.288 154 A HA 0.433 4.753 4.320 0.000 0.000 0.320 154 A C -0.353 177.171 177.584 -0.101 0.000 1.217 154 A CA -0.333 51.566 52.037 -0.230 0.000 0.840 154 A CB 0.276 19.223 19.000 -0.088 0.000 1.179 154 A HN 0.881 nan 8.150 nan 0.000 0.504 155 D N 1.589 121.889 120.400 -0.168 0.000 2.702 155 D HA -0.224 4.416 4.640 0.000 0.000 0.233 155 D C 1.283 177.553 176.300 -0.051 0.000 1.164 155 D CA 2.764 56.708 54.000 -0.093 0.000 0.638 155 D CB -0.994 39.743 40.800 -0.105 0.000 1.041 155 D HN 1.721 nan 8.370 nan 0.000 0.422 156 G N -1.519 107.262 108.800 -0.032 0.000 2.956 156 G HA2 -0.309 3.651 3.960 0.000 0.000 0.210 156 G HA3 -0.309 3.651 3.960 0.000 0.000 0.210 156 G C 0.425 175.331 174.900 0.009 0.000 1.316 156 G CA 0.298 45.392 45.100 -0.010 0.000 0.819 156 G HN 0.647 nan 8.290 nan 0.000 0.544 157 S N 4.694 120.400 115.700 0.010 0.000 2.558 157 S HA 0.454 4.924 4.470 0.000 0.000 0.288 157 S C -1.802 172.834 174.600 0.059 0.000 1.318 157 S CA 0.129 58.346 58.200 0.029 0.000 1.056 157 S CB 1.223 64.439 63.200 0.027 0.000 0.853 157 S HN 0.692 nan 8.310 nan 0.000 0.505 158 P HA 0.225 nan 4.420 nan 0.000 0.271 158 P C -0.932 176.443 177.300 0.124 0.000 1.218 158 P CA -0.329 62.831 63.100 0.100 0.000 0.780 158 P CB 0.560 32.306 31.700 0.078 0.000 0.901 159 V N 3.767 123.790 119.914 0.181 0.000 2.459 159 V HA 0.224 4.344 4.120 0.000 0.000 0.295 159 V C 1.231 177.404 176.094 0.133 0.000 1.029 159 V CA -0.056 62.344 62.300 0.166 0.000 0.874 159 V CB 1.504 33.458 31.823 0.219 0.000 0.985 159 V HN 0.562 nan 8.190 nan 0.000 0.438 160 K N 4.113 124.558 120.400 0.074 0.000 2.387 160 K HA 0.427 4.747 4.320 0.000 0.000 0.197 160 K C 0.782 177.377 176.600 -0.007 0.000 1.127 160 K CA 0.772 57.083 56.287 0.040 0.000 0.950 160 K CB 0.532 33.054 32.500 0.037 0.000 1.017 160 K HN 0.706 nan 8.250 nan 0.000 0.519 161 A N 0.330 123.147 122.820 -0.006 0.000 2.343 161 A HA 0.548 4.868 4.320 0.000 0.000 0.305 161 A C 0.715 178.258 177.584 -0.068 0.000 1.308 161 A CA 0.190 52.212 52.037 -0.025 0.000 0.949 161 A CB -0.667 18.334 19.000 0.001 0.000 1.148 161 A HN 0.602 nan 8.150 nan 0.000 0.545 162 G N 1.111 109.850 108.800 -0.101 0.000 2.192 162 G HA2 -0.056 3.904 3.960 0.000 0.000 0.193 162 G HA3 -0.056 3.904 3.960 0.000 0.000 0.193 162 G C 0.281 175.035 174.900 -0.244 0.000 0.999 162 G CA 0.038 45.062 45.100 -0.127 0.000 0.659 162 G HN 1.968 nan 8.290 nan 0.000 0.503 163 V N 0.446 120.180 119.914 -0.299 0.000 2.498 163 V HA 0.800 4.920 4.120 0.000 0.000 0.279 163 V C -0.303 175.568 176.094 -0.372 0.000 1.048 163 V CA -0.219 61.818 62.300 -0.437 0.000 0.967 163 V CB 1.634 33.191 31.823 -0.444 0.000 0.988 163 V HN 0.293 nan 8.190 nan 0.000 0.473 164 E N 3.340 123.189 120.200 -0.585 0.000 2.241 164 E HA 0.557 4.907 4.350 0.000 0.000 0.263 164 E C -1.030 175.353 176.600 -0.362 0.000 0.882 164 E CA -0.294 55.784 56.400 -0.537 0.000 0.769 164 E CB 2.049 31.217 29.700 -0.887 0.000 1.185 164 E HN 0.836 nan 8.360 nan 0.000 0.415 165 T N 2.766 117.238 114.554 -0.136 0.000 2.770 165 T HA 0.367 4.717 4.350 0.000 0.000 0.283 165 T C 0.086 174.796 174.700 0.017 0.000 0.988 165 T CA -0.652 61.441 62.100 -0.012 0.000 0.957 165 T CB 1.361 70.260 68.868 0.052 0.000 0.930 165 T HN 0.332 nan 8.240 nan 0.000 0.443 166 T N 3.328 117.918 114.554 0.061 0.000 2.667 166 T HA 0.214 4.564 4.350 0.000 0.000 0.305 166 T C 0.458 175.224 174.700 0.109 0.000 1.022 166 T CA -0.508 61.645 62.100 0.089 0.000 0.995 166 T CB 0.332 69.269 68.868 0.116 0.000 1.026 166 T HN 0.250 nan 8.240 nan 0.000 0.527 167 K N 1.929 122.399 120.400 0.117 0.000 2.159 167 K HA 0.346 4.667 4.320 0.000 0.000 0.266 167 K C -2.545 174.165 176.600 0.183 0.000 0.975 167 K CA -2.230 54.139 56.287 0.136 0.000 0.865 167 K CB 1.314 33.880 32.500 0.109 0.000 1.087 167 K HN 0.294 nan 8.250 nan 0.000 0.446 168 P HA -0.030 nan 4.420 nan 0.000 0.256 168 P C -0.631 176.838 177.300 0.281 0.000 1.173 168 P CA 0.666 63.957 63.100 0.318 0.000 0.768 168 P CB 0.383 32.271 31.700 0.313 0.000 0.758 169 S N 3.084 118.880 115.700 0.160 0.000 2.578 169 S HA 0.240 4.710 4.470 0.000 0.000 0.283 169 S C 0.069 174.514 174.600 -0.258 0.000 1.195 169 S CA -0.717 57.492 58.200 0.016 0.000 1.050 169 S CB 0.666 63.865 63.200 -0.003 0.000 1.012 169 S HN 0.261 nan 8.310 nan 0.000 0.511 170 K N 2.793 122.953 120.400 -0.400 0.000 2.322 170 K HA 0.192 4.512 4.320 0.000 0.000 0.283 170 K C -0.237 176.150 176.600 -0.355 0.000 1.042 170 K CA 0.095 55.982 56.287 -0.667 0.000 0.958 170 K CB 0.472 32.698 32.500 -0.455 0.000 0.984 170 K HN 0.670 nan 8.250 nan 0.000 0.473 171 Q N 0.921 120.513 119.800 -0.346 0.000 2.194 171 Q HA 0.238 4.578 4.340 0.000 0.000 0.245 171 Q C 0.631 176.539 176.000 -0.153 0.000 0.993 171 Q CA -0.727 54.961 55.803 -0.192 0.000 0.930 171 Q CB 0.963 29.611 28.738 -0.150 0.000 1.238 171 Q HN 0.482 nan 8.270 nan 0.000 0.486 172 S N 1.551 117.191 115.700 -0.101 0.000 2.803 172 S HA -0.050 4.420 4.470 0.000 0.000 0.226 172 S C 0.362 174.917 174.600 -0.076 0.000 0.962 172 S CA 0.358 58.511 58.200 -0.078 0.000 0.968 172 S CB -0.520 62.647 63.200 -0.055 0.000 0.786 172 S HN 0.564 nan 8.310 nan 0.000 0.527 173 N N 0.462 119.105 118.700 -0.094 0.000 2.387 173 N HA 0.018 4.758 4.740 0.000 0.000 0.259 173 N C -0.481 174.961 175.510 -0.114 0.000 1.369 173 N CA -0.365 52.634 53.050 -0.086 0.000 0.867 173 N CB -0.794 37.655 38.487 -0.064 0.000 1.341 173 N HN 0.051 nan 8.380 nan 0.000 0.495 174 N N 0.128 118.741 118.700 -0.145 0.000 2.644 174 N HA -0.266 4.474 4.740 0.000 0.000 0.248 174 N C -0.645 174.768 175.510 -0.162 0.000 1.150 174 N CA 1.207 54.154 53.050 -0.173 0.000 0.727 174 N CB -1.521 36.892 38.487 -0.124 0.000 1.091 174 N HN 0.661 nan 8.380 nan 0.000 0.556 175 K N -0.653 119.652 120.400 -0.158 0.000 2.267 175 K HA 0.568 4.888 4.320 0.000 0.000 0.236 175 K C -0.430 175.994 176.600 -0.294 0.000 1.030 175 K CA -0.575 55.681 56.287 -0.051 0.000 0.930 175 K CB 0.755 33.261 32.500 0.011 0.000 1.182 175 K HN -0.082 nan 8.250 nan 0.000 0.474 176 Y N -0.486 119.581 120.300 -0.389 0.000 2.549 176 Y HA 0.561 5.112 4.550 0.000 0.000 0.339 176 Y C -0.531 174.884 175.900 -0.809 0.000 1.053 176 Y CA -0.921 56.741 58.100 -0.730 0.000 1.105 176 Y CB 2.313 40.042 38.460 -1.219 0.000 1.258 176 Y HN 0.636 nan 8.280 nan 0.000 0.478 177 A N 1.370 124.016 122.820 -0.290 0.000 2.385 177 A HA 0.881 5.201 4.320 0.000 0.000 0.290 177 A C -1.234 176.519 177.584 0.282 0.000 1.094 177 A CA -0.236 51.860 52.037 0.098 0.000 0.729 177 A CB 0.463 19.484 19.000 0.035 0.000 1.194 177 A HN 0.851 nan 8.150 nan 0.000 0.442 178 A N 1.259 124.394 122.820 0.525 0.000 2.437 178 A HA 0.992 5.312 4.320 0.000 0.000 0.292 178 A C -0.205 177.525 177.584 0.243 0.000 1.173 178 A CA -0.654 51.599 52.037 0.359 0.000 0.785 178 A CB 1.541 20.788 19.000 0.412 0.000 1.351 178 A HN 1.229 nan 8.150 nan 0.000 0.431 179 S N -0.246 115.570 115.700 0.194 0.000 2.566 179 S HA 0.639 5.109 4.470 0.000 0.000 0.273 179 S C -0.624 174.092 174.600 0.194 0.000 1.157 179 S CA -0.507 57.805 58.200 0.187 0.000 0.938 179 S CB 1.783 65.087 63.200 0.173 0.000 1.087 179 S HN 0.875 nan 8.310 nan 0.000 0.474 180 S N 1.862 117.716 115.700 0.257 0.000 2.739 180 S HA 0.893 5.363 4.470 0.000 0.000 0.306 180 S C -1.253 173.563 174.600 0.360 0.000 1.115 180 S CA -0.881 57.488 58.200 0.281 0.000 0.985 180 S CB 0.886 64.386 63.200 0.499 0.000 1.133 180 S HN 0.792 nan 8.310 nan 0.000 0.541 181 Y N -1.223 119.131 120.300 0.090 0.000 2.513 181 Y HA 0.726 5.276 4.550 0.000 0.000 0.340 181 Y C -1.858 173.767 175.900 -0.458 0.000 1.055 181 Y CA -1.367 56.673 58.100 -0.101 0.000 1.020 181 Y CB 0.763 39.178 38.460 -0.075 0.000 1.301 181 Y HN 0.569 nan 8.280 nan 0.000 0.453 182 L N 3.934 124.869 121.223 -0.480 0.000 2.298 182 L HA 0.544 4.884 4.340 0.000 0.000 0.284 182 L C -0.640 176.078 176.870 -0.252 0.000 1.013 182 L CA -0.605 53.871 54.840 -0.606 0.000 0.824 182 L CB 1.686 43.076 42.059 -1.115 0.000 1.221 182 L HN 0.859 nan 8.230 nan 0.000 0.418 183 S N 5.305 120.949 115.700 -0.095 0.000 2.475 183 S HA 0.720 5.190 4.470 0.000 0.000 0.281 183 S C -0.309 174.228 174.600 -0.106 0.000 1.198 183 S CA -0.464 57.690 58.200 -0.076 0.000 1.063 183 S CB 1.079 64.290 63.200 0.019 0.000 0.972 183 S HN 0.339 nan 8.310 nan 0.000 0.486 184 L N 1.449 122.601 121.223 -0.120 0.000 2.357 184 L HA 0.679 5.019 4.340 0.000 0.000 0.244 184 L C 0.199 177.041 176.870 -0.047 0.000 1.115 184 L CA -1.003 53.789 54.840 -0.080 0.000 0.919 184 L CB 1.375 43.373 42.059 -0.102 0.000 1.532 184 L HN 0.605 nan 8.230 nan 0.000 0.416 185 T N -4.117 110.441 114.554 0.007 0.000 2.925 185 T HA 0.478 4.828 4.350 0.000 0.000 0.285 185 T C -2.350 172.414 174.700 0.107 0.000 1.021 185 T CA -2.021 60.103 62.100 0.039 0.000 1.042 185 T CB 1.879 70.777 68.868 0.049 0.000 1.037 185 T HN 0.283 nan 8.240 nan 0.000 0.481 186 P HA -0.165 nan 4.420 nan 0.000 0.217 186 P C 1.465 178.886 177.300 0.202 0.000 1.148 186 P CA 1.060 64.287 63.100 0.211 0.000 0.828 186 P CB 0.152 31.936 31.700 0.142 0.000 0.783 187 E N 0.097 120.377 120.200 0.135 0.000 2.023 187 E HA -0.280 4.071 4.350 0.000 0.000 0.196 187 E C 1.945 178.636 176.600 0.151 0.000 1.003 187 E CA 1.465 57.934 56.400 0.115 0.000 0.809 187 E CB -0.398 29.356 29.700 0.089 0.000 0.755 187 E HN 0.187 nan 8.360 nan 0.000 0.449 188 Q N 0.078 119.978 119.800 0.168 0.000 2.119 188 Q HA -0.116 4.224 4.340 0.000 0.000 0.201 188 Q C 1.784 177.884 176.000 0.168 0.000 0.972 188 Q CA 1.772 57.693 55.803 0.198 0.000 0.847 188 Q CB -0.394 28.431 28.738 0.144 0.000 0.903 188 Q HN 0.547 nan 8.270 nan 0.000 0.433 189 W N 2.366 123.650 121.300 -0.026 0.000 2.329 189 W HA -0.308 4.352 4.660 0.000 0.000 0.324 189 W C 1.686 178.271 176.519 0.110 0.000 1.222 189 W CA 1.995 59.315 57.345 -0.041 0.000 1.270 189 W CB -0.161 29.240 29.460 -0.097 0.000 1.167 189 W HN 0.093 nan 8.180 nan 0.000 0.467 190 K N 1.362 121.663 120.400 -0.166 0.000 2.209 190 K HA -0.170 4.150 4.320 0.000 0.000 0.204 190 K C 1.713 178.267 176.600 -0.077 0.000 1.048 190 K CA 2.184 58.313 56.287 -0.263 0.000 0.940 190 K CB -1.307 31.138 32.500 -0.092 0.000 0.729 190 K HN 0.055 nan 8.250 nan 0.000 0.451 191 S N -0.369 115.396 115.700 0.108 0.000 2.803 191 S HA 0.093 4.563 4.470 0.000 0.000 0.228 191 S C -0.535 174.224 174.600 0.266 0.000 0.953 191 S CA -0.692 57.614 58.200 0.177 0.000 0.983 191 S CB -0.709 62.613 63.200 0.204 0.000 0.784 191 S HN 0.432 nan 8.310 nan 0.000 0.498 192 H N -0.294 118.744 119.070 -0.053 0.000 3.038 192 H HA 0.629 5.185 4.556 0.000 0.000 0.289 192 H C 0.653 175.914 175.328 -0.112 0.000 1.510 192 H CA -1.103 54.906 56.048 -0.065 0.000 1.227 192 H CB 0.812 30.541 29.762 -0.054 0.000 1.880 192 H HN 0.011 nan 8.280 nan 0.000 0.594 193 R N -0.574 119.949 120.500 0.039 0.000 2.350 193 R HA 0.478 4.818 4.340 0.000 0.000 0.199 193 R C -0.504 175.798 176.300 0.004 0.000 0.876 193 R CA 0.225 56.314 56.100 -0.019 0.000 1.062 193 R CB 0.963 31.243 30.300 -0.034 0.000 1.263 193 R HN 0.281 nan 8.270 nan 0.000 0.641 194 S N -0.398 115.298 115.700 -0.008 0.000 2.535 194 S HA 0.454 4.924 4.470 0.000 0.000 0.272 194 S C -1.919 172.642 174.600 -0.065 0.000 1.149 194 S CA -0.637 57.588 58.200 0.042 0.000 0.888 194 S CB 1.567 64.782 63.200 0.026 0.000 1.110 194 S HN 0.124 nan 8.310 nan 0.000 0.463 195 Y N 1.699 122.111 120.300 0.186 0.000 2.326 195 Y HA 0.440 4.990 4.550 0.000 0.000 0.329 195 Y C 0.211 176.203 175.900 0.153 0.000 0.973 195 Y CA -0.600 57.640 58.100 0.233 0.000 1.162 195 Y CB 1.714 40.394 38.460 0.366 0.000 1.147 195 Y HN 0.620 nan 8.280 nan 0.000 0.456 196 S N 1.320 117.146 115.700 0.210 0.000 2.489 196 S HA 0.423 4.893 4.470 0.000 0.000 0.291 196 S C -0.533 174.002 174.600 -0.108 0.000 1.151 196 S CA -0.867 57.362 58.200 0.049 0.000 1.082 196 S CB 1.399 64.601 63.200 0.003 0.000 1.019 196 S HN 0.745 nan 8.310 nan 0.000 0.492 197 c N 3.868 122.249 118.600 -0.366 0.000 2.265 197 c HA 0.497 5.067 4.570 0.000 0.000 0.332 197 c C -0.053 173.785 174.090 -0.421 0.000 1.248 197 c CA -0.251 55.599 56.329 -0.798 0.000 1.727 197 c CB -0.543 41.389 42.510 -0.963 0.000 2.348 197 c HN 0.951 nan 8.230 nan 0.000 0.519 198 Q N 4.886 124.464 119.800 -0.370 0.000 2.333 198 Q HA 0.670 5.010 4.340 0.000 0.000 0.268 198 Q C -1.619 174.271 176.000 -0.184 0.000 1.007 198 Q CA -0.371 55.310 55.803 -0.203 0.000 0.810 198 Q CB 1.747 30.416 28.738 -0.116 0.000 1.264 198 Q HN 0.704 nan 8.270 nan 0.000 0.452 199 V N 3.096 122.919 119.914 -0.153 0.000 2.604 199 V HA 0.492 4.613 4.120 0.000 0.000 0.305 199 V C -0.633 175.404 176.094 -0.095 0.000 1.043 199 V CA -0.426 61.790 62.300 -0.140 0.000 0.888 199 V CB 2.422 34.139 31.823 -0.177 0.000 0.995 199 V HN 0.824 nan 8.190 nan 0.000 0.429 200 T N 4.593 119.099 114.554 -0.080 0.000 2.815 200 T HA 0.466 4.816 4.350 0.000 0.000 0.289 200 T C -0.574 174.115 174.700 -0.019 0.000 1.000 200 T CA -0.234 61.838 62.100 -0.046 0.000 0.958 200 T CB 0.471 69.312 68.868 -0.044 0.000 0.944 200 T HN 0.742 nan 8.240 nan 0.000 0.442 201 H N 2.028 121.033 119.070 -0.107 0.000 2.915 201 H HA 0.331 4.887 4.556 0.000 0.000 0.298 201 H C -0.121 175.170 175.328 -0.063 0.000 1.516 201 H CA -0.942 55.047 56.048 -0.097 0.000 1.480 201 H CB 1.428 31.139 29.762 -0.086 0.000 1.847 201 H HN 0.674 nan 8.280 nan 0.000 0.806 202 E N 0.104 119.990 120.200 -0.524 0.000 2.383 202 E HA 0.187 4.537 4.350 0.000 0.000 0.257 202 E C 0.490 177.026 176.600 -0.107 0.000 1.079 202 E CA 0.352 56.573 56.400 -0.299 0.000 0.934 202 E CB -0.068 29.430 29.700 -0.336 0.000 0.978 202 E HN 0.856 nan 8.360 nan 0.000 0.462 203 G N 2.947 111.703 108.800 -0.073 0.000 2.176 203 G HA2 -0.275 3.685 3.960 0.000 0.000 0.252 203 G HA3 -0.275 3.685 3.960 0.000 0.000 0.252 203 G C -0.184 174.709 174.900 -0.011 0.000 1.024 203 G CA 0.293 45.371 45.100 -0.036 0.000 0.755 203 G HN 0.559 nan 8.290 nan 0.000 0.507 204 S N -1.143 114.555 115.700 -0.004 0.000 2.543 204 S HA 0.764 5.234 4.470 0.000 0.000 0.271 204 S C -0.395 174.205 174.600 0.001 0.000 1.148 204 S CA -0.162 58.046 58.200 0.013 0.000 0.914 204 S CB 2.372 65.600 63.200 0.047 0.000 1.096 204 S HN 0.595 nan 8.310 nan 0.000 0.471 205 T N 1.955 116.503 114.554 -0.011 0.000 2.881 205 T HA 0.598 4.948 4.350 0.000 0.000 0.290 205 T C -0.939 173.742 174.700 -0.033 0.000 1.000 205 T CA -0.556 61.528 62.100 -0.027 0.000 0.978 205 T CB 1.432 70.282 68.868 -0.030 0.000 0.997 205 T HN 0.368 nan 8.240 nan 0.000 0.443 206 V N 2.737 122.620 119.914 -0.051 0.000 2.448 206 V HA 0.617 4.737 4.120 0.000 0.000 0.295 206 V C -0.191 175.854 176.094 -0.082 0.000 1.025 206 V CA -0.783 61.481 62.300 -0.060 0.000 0.859 206 V CB 1.583 33.368 31.823 -0.064 0.000 0.988 206 V HN 0.936 nan 8.190 nan 0.000 0.431 207 E N 4.243 124.400 120.200 -0.072 0.000 2.241 207 E HA 0.533 4.883 4.350 0.000 0.000 0.263 207 E C -1.193 175.364 176.600 -0.072 0.000 0.882 207 E CA -0.714 55.637 56.400 -0.083 0.000 0.769 207 E CB 1.440 31.104 29.700 -0.060 0.000 1.185 207 E HN 0.619 nan 8.360 nan 0.000 0.415 208 K N 2.752 123.095 120.400 -0.094 0.000 2.324 208 K HA 0.461 4.781 4.320 0.000 0.000 0.253 208 K C -1.045 175.528 176.600 -0.046 0.000 0.932 208 K CA -0.890 55.355 56.287 -0.070 0.000 0.799 208 K CB 2.337 34.788 32.500 -0.083 0.000 1.154 208 K HN 0.451 nan 8.250 nan 0.000 0.425 209 T N 1.136 115.688 114.554 -0.004 0.000 2.856 209 T HA 0.393 4.743 4.350 0.000 0.000 0.283 209 T C -0.842 173.911 174.700 0.089 0.000 1.008 209 T CA -0.580 61.552 62.100 0.053 0.000 0.997 209 T CB 1.877 70.774 68.868 0.049 0.000 0.992 209 T HN 0.163 nan 8.240 nan 0.000 0.454 210 V N 2.061 122.085 119.914 0.183 0.000 2.588 210 V HA 0.793 4.913 4.120 0.000 0.000 0.304 210 V C -0.306 175.984 176.094 0.327 0.000 1.042 210 V CA -0.705 61.748 62.300 0.255 0.000 0.877 210 V CB 1.699 33.698 31.823 0.294 0.000 0.996 210 V HN 1.105 nan 8.190 nan 0.000 0.425 211 A N 7.005 129.969 122.820 0.240 0.000 2.325 211 A HA 0.949 5.269 4.320 0.000 0.000 0.333 211 A C -2.761 174.862 177.584 0.064 0.000 1.155 211 A CA -1.870 50.249 52.037 0.137 0.000 0.814 211 A CB 1.246 20.282 19.000 0.061 0.000 1.206 211 A HN 0.617 nan 8.150 nan 0.000 0.482 212 P HA 0.234 nan 4.420 nan 0.000 0.275 212 P C -0.438 176.738 177.300 -0.207 0.000 1.276 212 P CA 0.343 63.043 63.100 -0.666 0.000 0.782 212 P CB 0.442 31.492 31.700 -1.083 0.000 0.851 213 T N -0.557 113.977 114.554 -0.033 0.000 2.864 213 T HA 0.349 4.699 4.350 0.000 0.000 0.310 213 T C -0.114 174.615 174.700 0.049 0.000 1.040 213 T CA -0.762 61.343 62.100 0.009 0.000 0.977 213 T CB 0.822 69.715 68.868 0.042 0.000 0.976 213 T HN 0.049 nan 8.240 nan 0.000 0.459 214 E N 3.308 123.516 120.200 0.013 0.000 2.122 214 E HA 0.283 4.633 4.350 0.000 0.000 0.288 214 E C 0.180 176.812 176.600 0.054 0.000 1.260 214 E CA -0.902 55.525 56.400 0.045 0.000 1.344 214 E CB -1.177 28.527 29.700 0.007 0.000 1.337 214 E HN 0.843 nan 8.360 nan 0.000 0.484 215 C N 1.732 121.073 119.300 0.068 0.000 2.540 215 C HA 0.524 4.984 4.460 0.000 0.000 0.377 215 C C 1.200 176.233 174.990 0.072 0.000 1.274 215 C CA -1.100 57.954 59.018 0.060 0.000 1.718 215 C CB -0.938 26.833 27.740 0.053 0.000 2.391 215 C HN 0.629 nan 8.230 nan 0.000 0.565 216 S N 0.000 115.735 115.700 0.059 0.000 2.498 216 S HA 0.000 4.470 4.470 0.000 0.000 0.327 216 S CA 0.000 58.233 58.200 0.056 0.000 1.107 216 S CB 0.000 63.224 63.200 0.039 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517