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 2v49_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.596 177.584 0.021 0.000 1.274 2 A CA 0.000 52.048 52.037 0.018 0.000 0.836 2 A CB 0.000 19.008 19.000 0.012 0.000 0.831 3 V N -0.738 119.196 119.914 0.034 0.000 3.598 3 V HA -0.195 3.925 4.120 -0.001 0.000 0.514 3 V C -0.013 176.089 176.094 0.012 0.000 0.682 3 V CA 1.303 63.628 62.300 0.042 0.000 2.068 3 V CB -0.369 31.476 31.823 0.037 0.000 2.488 3 V HN 0.889 nan 8.190 nan 0.000 0.512 4 K N 2.534 122.931 120.400 -0.005 0.000 2.270 4 K HA 0.778 5.097 4.320 -0.001 0.000 0.255 4 K C -0.778 175.659 176.600 -0.271 0.000 0.936 4 K CA -1.088 55.111 56.287 -0.146 0.000 0.809 4 K CB 2.183 34.570 32.500 -0.188 0.000 1.131 4 K HN 0.539 nan 8.250 nan 0.000 0.427 5 K N 1.227 121.432 120.400 -0.325 0.000 2.258 5 K HA 0.578 4.897 4.320 -0.001 0.000 0.236 5 K C -0.933 175.351 176.600 -0.527 0.000 1.008 5 K CA -0.545 55.581 56.287 -0.267 0.000 0.869 5 K CB 0.728 33.188 32.500 -0.067 0.000 1.171 5 K HN 0.277 nan 8.250 nan 0.000 0.447 6 F N 0.226 120.142 119.950 -0.057 0.000 2.520 6 F HA 0.412 4.938 4.527 -0.001 0.000 0.322 6 F C 0.251 175.965 175.800 -0.143 0.000 1.103 6 F CA -1.028 56.911 58.000 -0.101 0.000 0.926 6 F CB 1.671 40.546 39.000 -0.208 0.000 1.154 6 F HN 0.169 nan 8.300 nan 0.000 0.453 7 K N 5.339 125.781 120.400 0.070 0.000 2.336 7 K HA 0.150 4.469 4.320 -0.001 0.000 0.290 7 K C -2.105 174.457 176.600 -0.063 0.000 1.067 7 K CA -1.583 54.725 56.287 0.035 0.000 0.962 7 K CB 0.347 32.915 32.500 0.113 0.000 1.008 7 K HN 0.251 nan 8.250 nan 0.000 0.467 8 P HA -0.172 nan 4.420 nan 0.000 0.191 8 P C -0.952 176.272 177.300 -0.128 0.000 0.942 8 P CA 0.785 63.756 63.100 -0.215 0.000 1.312 8 P CB -0.725 30.850 31.700 -0.208 0.000 1.452 9 Y N 0.703 120.994 120.300 -0.014 0.000 2.756 9 Y HA 0.536 5.086 4.550 -0.001 0.000 0.300 9 Y C 0.353 176.240 175.900 -0.022 0.000 1.113 9 Y CA -0.823 57.270 58.100 -0.011 0.000 1.291 9 Y CB 0.141 38.606 38.460 0.009 0.000 1.175 9 Y HN 0.255 nan 8.280 nan 0.000 0.534 10 T N 0.534 115.081 114.554 -0.013 0.000 4.249 10 T HA 0.141 4.490 4.350 -0.001 0.000 0.374 10 T C -3.479 171.171 174.700 -0.084 0.000 0.858 10 T CA -1.116 60.981 62.100 -0.004 0.000 0.976 10 T CB 0.993 69.882 68.868 0.035 0.000 1.224 10 T HN 0.049 nan 8.240 nan 0.000 0.447 11 P HA 0.165 nan 4.420 nan 0.000 0.264 11 P C 0.447 177.711 177.300 -0.061 0.000 1.179 11 P CA 1.602 64.661 63.100 -0.068 0.000 0.763 11 P CB 0.507 32.195 31.700 -0.021 0.000 0.806 12 S N 0.565 116.232 115.700 -0.054 0.000 3.990 12 S HA -0.173 4.296 4.470 -0.001 0.000 0.346 12 S C 0.368 174.886 174.600 -0.137 0.000 1.030 12 S CA 0.747 58.921 58.200 -0.044 0.000 1.011 12 S CB -2.240 60.937 63.200 -0.038 0.000 0.863 12 S HN 0.814 nan 8.310 nan 0.000 0.485 13 R N -0.874 119.505 120.500 -0.203 0.000 2.399 13 R HA 0.291 4.630 4.340 -0.001 0.000 0.084 13 R C 0.684 176.788 176.300 -0.326 0.000 0.516 13 R CA 0.720 56.612 56.100 -0.347 0.000 0.771 13 R CB -0.436 29.610 30.300 -0.423 0.000 1.035 13 R HN 0.457 nan 8.270 nan 0.000 0.539 14 R N -0.024 120.292 120.500 -0.308 0.000 1.963 14 R HA 0.242 4.581 4.340 -0.001 0.000 0.193 14 R C 0.847 176.934 176.300 -0.355 0.000 1.437 14 R CA 1.911 57.729 56.100 -0.470 0.000 1.176 14 R CB -0.925 28.845 30.300 -0.884 0.000 0.864 14 R HN 0.063 nan 8.270 nan 0.000 0.495 15 F N 1.155 121.088 119.950 -0.028 0.000 2.583 15 F HA 0.118 4.645 4.527 -0.001 0.000 0.297 15 F C 1.303 177.109 175.800 0.010 0.000 1.131 15 F CA 0.087 58.084 58.000 -0.005 0.000 1.467 15 F CB -0.841 38.148 39.000 -0.018 0.000 1.097 15 F HN 0.135 nan 8.300 nan 0.000 0.586 16 M N 2.145 121.822 119.600 0.130 0.000 2.251 16 M HA 0.122 4.602 4.480 -0.001 0.000 0.343 16 M C -0.078 176.354 176.300 0.222 0.000 1.245 16 M CA 0.705 56.044 55.300 0.066 0.000 1.061 16 M CB 0.356 32.865 32.600 -0.152 0.000 1.723 16 M HN 0.235 nan 8.290 nan 0.000 0.449 17 T N 2.520 117.217 114.554 0.237 0.000 3.032 17 T HA 0.610 4.959 4.350 -0.001 0.000 0.312 17 T C -0.926 173.957 174.700 0.306 0.000 1.078 17 T CA -0.975 61.332 62.100 0.345 0.000 1.028 17 T CB 1.416 70.396 68.868 0.186 0.000 1.091 17 T HN 0.497 nan 8.240 nan 0.000 0.457 18 V N 2.235 122.385 119.914 0.392 0.000 2.769 18 V HA 0.838 4.957 4.120 -0.001 0.000 0.312 18 V C 0.877 177.133 176.094 0.270 0.000 1.058 18 V CA -0.680 61.824 62.300 0.340 0.000 0.952 18 V CB 1.731 33.824 31.823 0.450 0.000 1.019 18 V HN 1.365 nan 8.190 nan 0.000 0.445 19 A N 2.884 125.863 122.820 0.264 0.000 2.406 19 A HA 0.256 4.575 4.320 -0.001 0.000 0.243 19 A C 0.199 177.904 177.584 0.201 0.000 1.082 19 A CA -0.069 52.049 52.037 0.135 0.000 0.786 19 A CB 0.093 19.083 19.000 -0.016 0.000 1.029 19 A HN 0.882 nan 8.150 nan 0.000 0.495 20 D N -0.562 119.883 120.400 0.075 0.000 2.339 20 D HA 0.329 4.969 4.640 -0.001 0.000 0.245 20 D C -0.283 176.045 176.300 0.046 0.000 1.115 20 D CA 0.116 54.209 54.000 0.155 0.000 0.917 20 D CB 0.468 41.309 40.800 0.068 0.000 1.192 20 D HN 0.287 nan 8.370 nan 0.000 0.428 21 F N 0.524 120.495 119.950 0.034 0.000 2.347 21 F HA -0.034 4.493 4.527 -0.001 0.000 0.266 21 F C 2.497 178.312 175.800 0.026 0.000 0.884 21 F CA 0.733 58.756 58.000 0.038 0.000 1.123 21 F CB -1.205 37.805 39.000 0.016 0.000 1.098 21 F HN 0.543 nan 8.300 nan 0.000 0.803 22 S N 0.900 116.739 115.700 0.231 0.000 2.443 22 S HA -0.442 4.028 4.470 -0.001 0.000 0.501 22 S C 0.926 175.580 174.600 0.090 0.000 1.004 22 S CA 2.185 60.456 58.200 0.117 0.000 3.025 22 S CB -1.792 61.455 63.200 0.079 0.000 2.164 22 S HN 0.543 nan 8.310 nan 0.000 0.526 23 E N 1.754 121.994 120.200 0.067 0.000 2.614 23 E HA 0.270 4.619 4.350 -0.001 0.000 0.321 23 E C -0.105 176.525 176.600 0.050 0.000 1.354 23 E CA -0.038 56.388 56.400 0.044 0.000 1.469 23 E CB -0.233 29.482 29.700 0.025 0.000 1.197 23 E HN 0.458 nan 8.360 nan 0.000 0.497 24 I N 2.017 122.631 120.570 0.074 0.000 3.064 24 I HA -0.010 4.160 4.170 -0.001 0.000 0.340 24 I C 0.594 176.750 176.117 0.066 0.000 1.405 24 I CA 0.142 61.496 61.300 0.090 0.000 0.912 24 I CB -0.380 37.721 38.000 0.168 0.000 1.993 24 I HN 0.143 nan 8.210 nan 0.000 0.547 25 T N 3.604 118.178 114.554 0.034 0.000 3.530 25 T HA -0.273 4.076 4.350 -0.001 0.000 0.365 25 T C 0.848 175.560 174.700 0.020 0.000 0.763 25 T CA 1.455 63.563 62.100 0.014 0.000 1.822 25 T CB -1.299 67.565 68.868 -0.007 0.000 1.832 25 T HN 0.755 nan 8.240 nan 0.000 0.684 26 K N -0.564 119.856 120.400 0.033 0.000 3.421 26 K HA -0.197 4.123 4.320 -0.001 0.000 0.268 26 K C 0.577 177.192 176.600 0.026 0.000 0.840 26 K CA 1.642 57.947 56.287 0.030 0.000 0.627 26 K CB -2.278 30.233 32.500 0.017 0.000 1.561 26 K HN 0.552 nan 8.250 nan 0.000 0.458 27 T N -1.548 113.029 114.554 0.039 0.000 3.412 27 T HA 0.163 4.513 4.350 -0.001 0.000 0.193 27 T C 0.664 175.393 174.700 0.048 0.000 0.810 27 T CA 0.924 63.048 62.100 0.040 0.000 1.910 27 T CB 0.263 69.157 68.868 0.044 0.000 1.974 27 T HN 0.630 nan 8.240 nan 0.000 0.443 28 E N -0.498 119.746 120.200 0.073 0.000 3.899 28 E HA -0.100 4.250 4.350 -0.001 0.000 0.148 28 E C -2.176 174.472 176.600 0.080 0.000 0.913 28 E CA 0.714 57.157 56.400 0.073 0.000 2.802 28 E CB -1.947 27.772 29.700 0.032 0.000 1.466 28 E HN 0.493 nan 8.360 nan 0.000 0.652 29 P HA 0.030 nan 4.420 nan 0.000 0.252 29 P C -0.811 176.541 177.300 0.086 0.000 1.694 29 P CA 0.459 63.597 63.100 0.063 0.000 1.163 29 P CB -0.109 31.619 31.700 0.046 0.000 1.934 30 E N 1.804 122.068 120.200 0.106 0.000 3.025 30 E HA -0.161 4.188 4.350 -0.001 0.000 0.248 30 E C 0.557 177.237 176.600 0.133 0.000 0.938 30 E CA 0.694 57.180 56.400 0.142 0.000 0.958 30 E CB 0.147 29.900 29.700 0.089 0.000 0.898 30 E HN 0.284 nan 8.360 nan 0.000 0.537 31 K N 2.851 123.384 120.400 0.222 0.000 2.405 31 K HA -0.057 4.263 4.320 -0.001 0.000 0.276 31 K C 0.587 177.249 176.600 0.103 0.000 1.099 31 K CA 0.251 56.643 56.287 0.175 0.000 1.120 31 K CB 0.288 32.931 32.500 0.238 0.000 0.877 31 K HN 0.416 nan 8.250 nan 0.000 0.472 32 S N 4.240 119.967 115.700 0.045 0.000 2.373 32 S HA 0.066 4.536 4.470 -0.001 0.000 0.219 32 S C 1.057 175.651 174.600 -0.009 0.000 1.377 32 S CA 0.608 58.810 58.200 0.004 0.000 1.021 32 S CB -0.237 62.964 63.200 0.002 0.000 0.777 32 S HN 0.721 nan 8.310 nan 0.000 0.463 33 L N -1.429 119.782 121.223 -0.021 0.000 4.438 33 L HA -0.246 4.093 4.340 -0.001 0.000 0.053 33 L C 0.883 177.721 176.870 -0.053 0.000 3.682 33 L CA 1.559 56.380 54.840 -0.032 0.000 1.233 33 L CB -1.815 40.227 42.059 -0.028 0.000 3.182 33 L HN 0.577 nan 8.230 nan 0.000 0.885 34 V N 3.114 122.997 119.914 -0.052 0.000 2.458 34 V HA 0.185 4.305 4.120 -0.001 0.000 0.287 34 V C 0.404 176.398 176.094 -0.167 0.000 1.009 34 V CA 0.716 62.960 62.300 -0.093 0.000 1.091 34 V CB -0.509 31.287 31.823 -0.045 0.000 0.960 34 V HN 0.526 nan 8.190 nan 0.000 0.476 35 K N 4.861 125.137 120.400 -0.207 0.000 2.672 35 K HA -0.125 4.195 4.320 -0.001 0.000 0.595 35 K C -2.746 173.757 176.600 -0.163 0.000 2.575 35 K CA 0.416 56.540 56.287 -0.271 0.000 1.990 35 K CB -0.980 31.200 32.500 -0.533 0.000 2.751 35 K HN 0.628 nan 8.250 nan 0.000 0.150 36 P HA 0.429 nan 4.420 nan 0.000 0.292 36 P C -0.730 176.554 177.300 -0.027 0.000 1.308 36 P CA -0.805 62.218 63.100 -0.129 0.000 0.933 36 P CB 1.140 32.781 31.700 -0.099 0.000 1.217 37 L N 1.178 122.438 121.223 0.061 0.000 2.375 37 L HA 0.431 4.770 4.340 -0.001 0.000 0.268 37 L C 1.123 178.045 176.870 0.087 0.000 1.058 37 L CA -1.028 53.862 54.840 0.084 0.000 0.803 37 L CB 0.952 43.089 42.059 0.130 0.000 1.212 37 L HN 0.395 nan 8.230 nan 0.000 0.451 38 K N 3.105 123.531 120.400 0.043 0.000 2.351 38 K HA 0.016 4.335 4.320 -0.001 0.000 0.287 38 K C -0.120 176.497 176.600 0.029 0.000 1.068 38 K CA -0.063 56.244 56.287 0.033 0.000 0.998 38 K CB 0.327 32.834 32.500 0.012 0.000 0.968 38 K HN 0.422 nan 8.250 nan 0.000 0.464 39 K N 3.170 123.600 120.400 0.049 0.000 2.350 39 K HA 0.039 4.358 4.320 -0.001 0.000 0.279 39 K C -0.810 175.783 176.600 -0.012 0.000 1.027 39 K CA -0.057 56.233 56.287 0.005 0.000 0.969 39 K CB 0.767 33.295 32.500 0.047 0.000 0.954 39 K HN 0.398 nan 8.250 nan 0.000 0.474 40 T N 3.331 117.861 114.554 -0.041 0.000 2.727 40 T HA 0.221 4.571 4.350 -0.001 0.000 0.298 40 T C 0.342 175.030 174.700 -0.020 0.000 0.942 40 T CA -0.484 61.599 62.100 -0.028 0.000 0.997 40 T CB 1.110 69.956 68.868 -0.036 0.000 0.917 40 T HN 0.771 nan 8.240 nan 0.000 0.487 41 G N 1.564 110.361 108.800 -0.005 0.000 2.683 41 G HA2 0.549 4.508 3.960 -0.001 0.000 0.260 41 G HA3 0.549 4.508 3.960 -0.001 0.000 0.260 41 G C 0.230 175.130 174.900 -0.001 0.000 1.238 41 G CA -0.048 45.054 45.100 0.004 0.000 0.934 41 G HN 1.094 nan 8.290 nan 0.000 0.534 42 G N -1.281 107.523 108.800 0.006 0.000 2.542 42 G HA2 0.398 4.358 3.960 -0.001 0.000 0.391 42 G HA3 0.398 4.358 3.960 -0.001 0.000 0.391 42 G C -0.130 174.774 174.900 0.007 0.000 1.551 42 G CA -0.133 44.969 45.100 0.003 0.000 0.946 42 G HN 1.027 nan 8.290 nan 0.000 0.662 43 R N 0.879 121.384 120.500 0.008 0.000 2.507 43 R HA 0.320 4.660 4.340 -0.001 0.000 0.298 43 R C 0.952 177.252 176.300 -0.001 0.000 0.999 43 R CA 0.469 56.574 56.100 0.010 0.000 1.082 43 R CB -0.190 30.120 30.300 0.016 0.000 1.246 43 R HN 0.562 nan 8.270 nan 0.000 0.553 44 N N -0.696 118.001 118.700 -0.004 0.000 2.946 44 N HA 0.097 4.837 4.740 -0.001 0.000 0.245 44 N C -0.183 175.321 175.510 -0.008 0.000 1.492 44 N CA 0.506 53.551 53.050 -0.007 0.000 1.365 44 N CB 0.175 38.657 38.487 -0.010 0.000 0.872 44 N HN 0.198 nan 8.380 nan 0.000 0.966 45 N N -0.477 118.218 118.700 -0.009 0.000 3.186 45 N HA -0.024 4.716 4.740 -0.001 0.000 0.282 45 N C -1.392 174.113 175.510 -0.010 0.000 1.349 45 N CA -0.013 53.031 53.050 -0.011 0.000 1.202 45 N CB 0.957 39.438 38.487 -0.010 0.000 2.987 45 N HN 0.160 nan 8.380 nan 0.000 1.046 46 Q N 1.018 120.812 119.800 -0.009 0.000 2.721 46 Q HA 0.736 5.075 4.340 -0.001 0.000 0.257 46 Q C 0.329 176.326 176.000 -0.006 0.000 1.070 46 Q CA 0.255 56.053 55.803 -0.008 0.000 0.910 46 Q CB 0.775 29.508 28.738 -0.008 0.000 1.163 46 Q HN 0.981 nan 8.270 nan 0.000 0.501 47 G N 0.363 109.160 108.800 -0.006 0.000 2.344 47 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.215 47 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.215 47 G C -0.627 174.270 174.900 -0.005 0.000 1.293 47 G CA -0.993 44.104 45.100 -0.005 0.000 1.305 47 G HN 0.289 nan 8.290 nan 0.000 0.484 48 R N 1.432 121.930 120.500 -0.003 0.000 2.822 48 R HA 0.427 4.767 4.340 -0.001 0.000 0.277 48 R C 1.030 177.326 176.300 -0.006 0.000 1.102 48 R CA 0.015 56.112 56.100 -0.004 0.000 1.207 48 R CB -0.582 29.721 30.300 0.005 0.000 1.139 48 R HN 1.024 nan 8.270 nan 0.000 0.557 49 I N -1.045 119.517 120.570 -0.013 0.000 2.322 49 I HA 0.127 4.297 4.170 -0.001 0.000 0.292 49 I C 1.230 177.347 176.117 0.000 0.000 1.060 49 I CA -0.347 60.940 61.300 -0.021 0.000 1.309 49 I CB 1.023 38.989 38.000 -0.056 0.000 1.415 49 I HN 0.617 nan 8.210 nan 0.000 0.492 50 T N 2.784 117.341 114.554 0.004 0.000 2.985 50 T HA 0.099 4.449 4.350 -0.001 0.000 0.266 50 T C 0.710 175.424 174.700 0.022 0.000 1.076 50 T CA 0.308 62.416 62.100 0.013 0.000 1.135 50 T CB -0.045 68.821 68.868 -0.004 0.000 0.890 50 T HN 0.441 nan 8.240 nan 0.000 0.480 51 V N 2.122 122.041 119.914 0.010 0.000 2.483 51 V HA 0.464 4.583 4.120 -0.001 0.000 0.297 51 V C -0.172 175.900 176.094 -0.037 0.000 1.027 51 V CA -1.348 60.962 62.300 0.017 0.000 0.855 51 V CB 1.769 33.607 31.823 0.024 0.000 0.995 51 V HN 0.325 nan 8.190 nan 0.000 0.424 52 R N 3.395 123.842 120.500 -0.088 0.000 2.694 52 R HA 0.495 4.834 4.340 -0.001 0.000 0.268 52 R C -0.713 175.391 176.300 -0.328 0.000 1.061 52 R CA -0.291 55.522 56.100 -0.479 0.000 1.133 52 R CB 0.109 29.882 30.300 -0.878 0.000 1.020 52 R HN 0.593 nan 8.270 nan 0.000 0.475 53 F N -0.109 119.826 119.950 -0.025 0.000 2.057 53 F HA -0.287 4.240 4.527 -0.001 0.000 0.347 53 F C 0.173 175.977 175.800 0.006 0.000 1.113 53 F CA 0.473 58.462 58.000 -0.019 0.000 1.166 53 F CB -0.677 38.286 39.000 -0.062 0.000 1.782 53 F HN 0.553 nan 8.300 nan 0.000 0.743 54 R N 1.280 121.868 120.500 0.147 0.000 2.765 54 R HA 0.786 5.125 4.340 -0.001 0.000 0.277 54 R C 0.074 176.427 176.300 0.089 0.000 1.028 54 R CA -0.840 55.326 56.100 0.110 0.000 0.860 54 R CB 1.688 32.032 30.300 0.072 0.000 1.270 54 R HN 1.596 nan 8.270 nan 0.000 0.484 55 G N -0.640 108.212 108.800 0.086 0.000 2.353 55 G HA2 0.385 4.344 3.960 -0.001 0.000 0.424 55 G HA3 0.385 4.344 3.960 -0.001 0.000 0.424 55 G C 0.185 175.138 174.900 0.089 0.000 1.320 55 G CA 0.154 45.300 45.100 0.075 0.000 0.995 55 G HN 1.238 nan 8.290 nan 0.000 0.580 56 G N -0.292 108.555 108.800 0.077 0.000 2.611 56 G HA2 0.410 4.369 3.960 -0.001 0.000 0.301 56 G HA3 0.410 4.369 3.960 -0.001 0.000 0.301 56 G C 1.843 176.805 174.900 0.103 0.000 1.233 56 G CA 2.131 47.285 45.100 0.090 0.000 0.993 56 G HN 3.192 nan 8.290 nan 0.000 0.553 57 G N -1.003 107.889 108.800 0.153 0.000 3.144 57 G HA2 0.212 4.171 3.960 -0.001 0.000 0.247 57 G HA3 0.212 4.171 3.960 -0.001 0.000 0.247 57 G C 0.148 175.145 174.900 0.161 0.000 0.899 57 G CA 1.119 46.329 45.100 0.184 0.000 0.822 57 G HN 2.345 nan 8.290 nan 0.000 0.362 58 H N 0.791 119.914 119.070 0.088 0.000 3.181 58 H HA -0.013 4.542 4.556 -0.001 0.000 0.317 58 H C 1.220 176.574 175.328 0.044 0.000 1.026 58 H CA 1.444 57.513 56.048 0.035 0.000 1.281 58 H CB 0.568 30.340 29.762 0.017 0.000 1.150 58 H HN 0.801 nan 8.280 nan 0.000 0.607 59 K N 3.235 123.259 120.400 -0.626 0.000 2.367 59 K HA -0.032 4.288 4.320 -0.001 0.000 0.275 59 K C -0.347 176.295 176.600 0.070 0.000 1.125 59 K CA 0.356 56.492 56.287 -0.251 0.000 1.133 59 K CB 0.055 32.358 32.500 -0.329 0.000 0.875 59 K HN 0.549 nan 8.250 nan 0.000 0.467 60 R N 4.878 125.435 120.500 0.095 0.000 2.265 60 R HA 0.330 4.669 4.340 -0.001 0.000 0.328 60 R C -1.265 175.101 176.300 0.110 0.000 0.969 60 R CA -0.881 55.306 56.100 0.146 0.000 0.832 60 R CB 0.536 30.918 30.300 0.137 0.000 1.139 60 R HN 0.498 nan 8.270 nan 0.000 0.457 61 L N 5.477 126.771 121.223 0.117 0.000 2.295 61 L HA 0.348 4.687 4.340 -0.001 0.000 0.285 61 L C -1.485 175.451 176.870 0.110 0.000 1.035 61 L CA -0.619 54.278 54.840 0.095 0.000 0.806 61 L CB 1.061 43.162 42.059 0.070 0.000 1.214 61 L HN 0.634 nan 8.230 nan 0.000 0.426 62 Y N 4.959 125.239 120.300 -0.033 0.000 2.320 62 Y HA 0.591 5.140 4.550 -0.001 0.000 0.334 62 Y C -0.299 175.530 175.900 -0.119 0.000 1.055 62 Y CA -0.424 57.636 58.100 -0.068 0.000 1.143 62 Y CB 0.727 39.151 38.460 -0.061 0.000 1.193 62 Y HN 0.645 nan 8.280 nan 0.000 0.477 63 R N 6.222 126.170 120.500 -0.919 0.000 2.294 63 R HA 0.341 4.681 4.340 -0.001 0.000 0.319 63 R C -1.133 174.240 176.300 -1.544 0.000 0.984 63 R CA -0.984 54.529 56.100 -0.979 0.000 0.861 63 R CB 1.410 31.252 30.300 -0.763 0.000 1.104 63 R HN 0.714 nan 8.270 nan 0.000 0.451 64 I N 5.983 125.944 120.570 -1.015 0.000 2.227 64 I HA 0.093 4.262 4.170 -0.001 0.000 0.297 64 I C -0.164 175.659 176.117 -0.490 0.000 1.173 64 I CA -0.942 59.980 61.300 -0.629 0.000 1.356 64 I CB -0.452 37.439 38.000 -0.182 0.000 1.485 64 I HN 0.494 nan 8.210 nan 0.000 0.604 65 I N 3.212 123.454 120.570 -0.546 0.000 3.246 65 I HA 0.306 4.475 4.170 -0.001 0.000 0.280 65 I C 0.119 175.967 176.117 -0.448 0.000 1.239 65 I CA -0.055 60.978 61.300 -0.445 0.000 1.336 65 I CB 0.128 37.833 38.000 -0.492 0.000 1.383 65 I HN 0.486 nan 8.210 nan 0.000 0.617 66 D N 1.553 121.754 120.400 -0.331 0.000 2.232 66 D HA 0.340 4.979 4.640 -0.001 0.000 0.242 66 D C -0.249 175.957 176.300 -0.156 0.000 1.093 66 D CA -0.088 53.765 54.000 -0.245 0.000 0.845 66 D CB 0.346 41.050 40.800 -0.158 0.000 1.124 66 D HN 0.518 nan 8.370 nan 0.000 0.467 67 F N 1.784 121.679 119.950 -0.091 0.000 2.746 67 F HA 0.143 4.670 4.527 -0.001 0.000 0.313 67 F C 0.606 176.329 175.800 -0.129 0.000 1.095 67 F CA -0.598 57.364 58.000 -0.064 0.000 1.224 67 F CB 0.657 39.648 39.000 -0.016 0.000 1.060 67 F HN 0.242 nan 8.300 nan 0.000 0.584 68 K N 0.445 120.756 120.400 -0.148 0.000 2.449 68 K HA 0.391 4.711 4.320 -0.001 0.000 0.257 68 K C 0.319 176.447 176.600 -0.787 0.000 0.989 68 K CA -0.652 55.228 56.287 -0.678 0.000 0.916 68 K CB 1.368 33.214 32.500 -1.090 0.000 1.136 68 K HN -0.124 nan 8.250 nan 0.000 0.439 69 R N 1.614 121.815 120.500 -0.498 0.000 2.200 69 R HA -0.027 4.312 4.340 -0.001 0.000 0.208 69 R C 0.549 176.611 176.300 -0.397 0.000 1.033 69 R CA 0.713 56.626 56.100 -0.312 0.000 1.000 69 R CB -0.044 30.234 30.300 -0.036 0.000 0.906 69 R HN 0.906 nan 8.270 nan 0.000 0.462 70 W N 1.816 122.862 121.300 -0.423 0.000 3.228 70 W HA 0.039 4.698 4.660 -0.001 0.000 0.257 70 W C 0.418 176.825 176.519 -0.187 0.000 1.338 70 W CA -0.761 56.315 57.345 -0.448 0.000 1.472 70 W CB -0.371 28.728 29.460 -0.601 0.000 1.080 70 W HN -0.134 nan 8.180 nan 0.000 0.730 71 D N 1.643 121.801 120.400 -0.404 0.000 2.096 71 D HA -0.116 4.523 4.640 -0.001 0.000 0.207 71 D C 0.994 177.269 176.300 -0.041 0.000 0.976 71 D CA 1.134 54.993 54.000 -0.236 0.000 0.875 71 D CB -0.012 40.630 40.800 -0.262 0.000 1.009 71 D HN -0.004 nan 8.370 nan 0.000 0.449 72 K N 1.643 122.061 120.400 0.030 0.000 2.758 72 K HA 0.220 4.540 4.320 -0.001 0.000 0.250 72 K C -0.606 176.067 176.600 0.121 0.000 1.268 72 K CA -0.246 56.119 56.287 0.130 0.000 1.228 72 K CB 0.414 33.095 32.500 0.301 0.000 1.715 72 K HN -0.003 nan 8.250 nan 0.000 0.334 73 V N 0.471 120.429 119.914 0.073 0.000 2.673 73 V HA 0.080 4.199 4.120 -0.001 0.000 0.303 73 V C 1.571 177.695 176.094 0.051 0.000 1.046 73 V CA 1.055 63.396 62.300 0.068 0.000 1.126 73 V CB 0.600 32.472 31.823 0.081 0.000 0.934 73 V HN 0.962 nan 8.190 nan 0.000 0.487 74 G N 4.708 113.529 108.800 0.035 0.000 2.184 74 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.264 74 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.264 74 G C 0.012 174.904 174.900 -0.014 0.000 0.975 74 G CA 0.001 45.110 45.100 0.016 0.000 0.642 74 G HN 0.523 nan 8.290 nan 0.000 0.536 75 I N 2.823 123.370 120.570 -0.039 0.000 2.330 75 I HA 0.311 4.480 4.170 -0.001 0.000 0.286 75 I C -1.311 174.660 176.117 -0.243 0.000 1.025 75 I CA -3.148 58.106 61.300 -0.077 0.000 1.197 75 I CB 0.478 38.480 38.000 0.003 0.000 1.358 75 I HN -0.041 nan 8.210 nan 0.000 0.467 76 P HA 0.326 nan 4.420 nan 0.000 0.273 76 P C -0.619 176.468 177.300 -0.354 0.000 1.258 76 P CA -0.129 62.829 63.100 -0.236 0.000 0.802 76 P CB 1.445 33.076 31.700 -0.116 0.000 1.040 77 A N -1.054 121.599 122.820 -0.277 0.000 2.583 77 A HA 0.487 4.806 4.320 -0.001 0.000 0.292 77 A C -1.073 176.473 177.584 -0.064 0.000 1.045 77 A CA -0.754 51.173 52.037 -0.184 0.000 0.672 77 A CB 0.823 19.616 19.000 -0.346 0.000 1.283 77 A HN 0.509 nan 8.150 nan 0.000 0.419 78 K N 0.361 120.768 120.400 0.012 0.000 2.095 78 K HA 0.650 4.970 4.320 -0.001 0.000 0.252 78 K C -0.847 175.743 176.600 -0.017 0.000 0.977 78 K CA -0.527 55.752 56.287 -0.013 0.000 0.900 78 K CB 1.473 33.955 32.500 -0.029 0.000 1.060 78 K HN 0.452 nan 8.250 nan 0.000 0.449 79 V N 4.298 124.182 119.914 -0.050 0.000 2.276 79 V HA 0.071 4.190 4.120 -0.001 0.000 0.249 79 V C 1.003 177.019 176.094 -0.130 0.000 1.160 79 V CA 0.159 62.422 62.300 -0.061 0.000 1.042 79 V CB -0.049 31.747 31.823 -0.044 0.000 1.224 79 V HN 0.962 nan 8.190 nan 0.000 0.496 80 A N 4.046 126.747 122.820 -0.198 0.000 1.933 80 A HA 0.452 4.771 4.320 -0.001 0.000 0.218 80 A C 1.154 178.621 177.584 -0.195 0.000 1.175 80 A CA 1.498 53.322 52.037 -0.354 0.000 0.628 80 A CB 0.045 18.715 19.000 -0.550 0.000 0.814 80 A HN 1.295 nan 8.150 nan 0.000 0.444 81 A N -2.162 120.573 122.820 -0.141 0.000 2.522 81 A HA 0.558 4.877 4.320 -0.001 0.000 0.291 81 A C -1.484 176.042 177.584 -0.097 0.000 1.039 81 A CA -0.527 51.450 52.037 -0.100 0.000 0.643 81 A CB -0.004 18.946 19.000 -0.083 0.000 1.310 81 A HN 0.409 nan 8.150 nan 0.000 0.436 82 I N 1.616 122.156 120.570 -0.050 0.000 2.437 82 I HA 0.330 4.499 4.170 -0.001 0.000 0.279 82 I C 0.071 176.200 176.117 0.020 0.000 1.028 82 I CA -0.173 61.112 61.300 -0.026 0.000 1.142 82 I CB 1.331 39.326 38.000 -0.008 0.000 1.266 82 I HN 0.711 nan 8.210 nan 0.000 0.461 83 E N 3.907 124.128 120.200 0.036 0.000 2.504 83 E HA 0.300 4.649 4.350 -0.001 0.000 0.253 83 E C -1.260 175.447 176.600 0.179 0.000 1.151 83 E CA -0.847 55.629 56.400 0.126 0.000 0.972 83 E CB 1.521 31.321 29.700 0.168 0.000 1.247 83 E HN 0.481 nan 8.360 nan 0.000 0.519 84 Y N 1.272 121.626 120.300 0.090 0.000 2.369 84 Y HA 0.182 4.731 4.550 -0.001 0.000 0.337 84 Y C -1.047 174.899 175.900 0.077 0.000 0.961 84 Y CA -0.641 57.508 58.100 0.082 0.000 1.186 84 Y CB 0.901 39.440 38.460 0.132 0.000 1.139 84 Y HN 0.281 nan 8.280 nan 0.000 0.494 85 D N 9.013 129.195 120.400 -0.363 0.000 2.349 85 D HA 0.237 4.876 4.640 -0.001 0.000 0.232 85 D C -2.588 173.394 176.300 -0.530 0.000 1.071 85 D CA -2.157 51.641 54.000 -0.336 0.000 0.832 85 D CB 2.182 42.880 40.800 -0.171 0.000 1.086 85 D HN 0.397 nan 8.370 nan 0.000 0.504 86 P HA 0.233 nan 4.420 nan 0.000 0.220 86 P C -0.352 176.914 177.300 -0.057 0.000 1.778 86 P CA -0.157 62.791 63.100 -0.253 0.000 0.912 86 P CB 0.165 31.859 31.700 -0.009 0.000 1.861 87 N N 0.824 119.488 118.700 -0.060 0.000 2.008 87 N HA 0.065 4.804 4.740 -0.001 0.000 0.228 87 N C 0.337 175.869 175.510 0.036 0.000 1.375 87 N CA 0.033 53.109 53.050 0.043 0.000 0.856 87 N CB 1.427 39.998 38.487 0.140 0.000 1.096 87 N HN 0.403 nan 8.380 nan 0.000 0.489 88 R N -0.260 120.226 120.500 -0.024 0.000 2.604 88 R HA 0.333 4.672 4.340 -0.001 0.000 0.261 88 R C 0.733 176.974 176.300 -0.098 0.000 1.080 88 R CA -0.289 55.801 56.100 -0.017 0.000 0.917 88 R CB 0.742 31.073 30.300 0.052 0.000 1.252 88 R HN -0.120 nan 8.270 nan 0.000 0.456 89 S N 2.593 118.204 115.700 -0.148 0.000 2.460 89 S HA -0.265 4.205 4.470 -0.001 0.000 0.241 89 S C 1.302 175.766 174.600 -0.227 0.000 1.051 89 S CA 1.017 59.029 58.200 -0.315 0.000 1.223 89 S CB -0.923 62.002 63.200 -0.457 0.000 1.160 89 S HN 0.975 nan 8.310 nan 0.000 0.424 90 A N 3.865 126.598 122.820 -0.145 0.000 2.580 90 A HA 0.218 4.537 4.320 -0.001 0.000 0.244 90 A C 0.961 178.506 177.584 -0.064 0.000 1.045 90 A CA -0.210 51.778 52.037 -0.083 0.000 0.761 90 A CB -0.264 18.719 19.000 -0.028 0.000 0.962 90 A HN 0.552 nan 8.150 nan 0.000 0.512 91 R N 0.687 121.152 120.500 -0.058 0.000 2.919 91 R HA 0.327 4.666 4.340 -0.001 0.000 0.284 91 R C -0.046 176.254 176.300 0.001 0.000 1.104 91 R CA 0.124 56.205 56.100 -0.031 0.000 1.207 91 R CB -0.231 30.065 30.300 -0.007 0.000 1.162 91 R HN 0.786 nan 8.270 nan 0.000 0.561 92 I N -4.142 116.444 120.570 0.028 0.000 3.467 92 I HA 0.783 4.952 4.170 -0.001 0.000 0.314 92 I C -1.205 174.920 176.117 0.013 0.000 1.177 92 I CA -1.503 59.826 61.300 0.048 0.000 0.943 92 I CB 1.605 39.671 38.000 0.111 0.000 1.338 92 I HN 0.677 nan 8.210 nan 0.000 0.482 93 A N 1.470 124.276 122.820 -0.023 0.000 2.572 93 A HA 0.862 5.181 4.320 -0.001 0.000 0.295 93 A C -1.434 175.999 177.584 -0.251 0.000 1.072 93 A CA -0.631 51.329 52.037 -0.128 0.000 0.691 93 A CB 1.376 20.341 19.000 -0.058 0.000 1.291 93 A HN 1.168 nan 8.150 nan 0.000 0.404 94 L N -0.360 120.610 121.223 -0.422 0.000 2.332 94 L HA 0.984 5.323 4.340 -0.001 0.000 0.269 94 L C -0.917 175.894 176.870 -0.099 0.000 1.016 94 L CA -1.637 52.932 54.840 -0.452 0.000 0.809 94 L CB -0.176 41.426 42.059 -0.760 0.000 1.280 94 L HN 0.401 nan 8.230 nan 0.000 0.447 95 L N 0.860 122.111 121.223 0.047 0.000 2.404 95 L HA 0.459 4.798 4.340 -0.001 0.000 0.272 95 L C -0.608 176.467 176.870 0.341 0.000 0.980 95 L CA -0.482 54.489 54.840 0.217 0.000 0.836 95 L CB 1.086 43.360 42.059 0.358 0.000 1.238 95 L HN 0.416 nan 8.230 nan 0.000 0.408 96 H N 2.956 122.085 119.070 0.099 0.000 3.356 96 H HA 0.198 4.753 4.556 -0.001 0.000 0.260 96 H C -0.569 174.867 175.328 0.181 0.000 1.570 96 H CA -0.251 55.854 56.048 0.095 0.000 1.547 96 H CB -0.606 29.179 29.762 0.038 0.000 1.774 96 H HN 0.286 nan 8.280 nan 0.000 0.542 97 Y N 1.130 121.460 120.300 0.049 0.000 2.702 97 Y HA -0.151 4.399 4.550 -0.001 0.000 0.336 97 Y C 1.836 177.750 175.900 0.023 0.000 1.235 97 Y CA -0.125 57.990 58.100 0.025 0.000 1.492 97 Y CB 0.443 38.902 38.460 -0.002 0.000 1.308 97 Y HN 0.297 nan 8.280 nan 0.000 0.589 98 V N 1.721 121.692 119.914 0.096 0.000 2.324 98 V HA -0.337 3.783 4.120 -0.001 0.000 0.250 98 V C 2.013 178.153 176.094 0.077 0.000 1.060 98 V CA 2.258 64.593 62.300 0.059 0.000 1.042 98 V CB -0.449 31.380 31.823 0.010 0.000 0.650 98 V HN 0.787 nan 8.190 nan 0.000 0.450 99 D N -0.419 120.047 120.400 0.109 0.000 2.239 99 D HA -0.097 4.542 4.640 -0.001 0.000 0.202 99 D C 1.809 178.147 176.300 0.063 0.000 0.993 99 D CA 1.859 55.914 54.000 0.091 0.000 0.874 99 D CB -0.068 40.812 40.800 0.133 0.000 0.922 99 D HN 0.580 nan 8.370 nan 0.000 0.464 100 G N -0.013 108.831 108.800 0.073 0.000 2.561 100 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.203 100 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.203 100 G C 0.212 175.098 174.900 -0.023 0.000 1.101 100 G CA 0.204 45.314 45.100 0.016 0.000 0.711 100 G HN 0.486 nan 8.290 nan 0.000 0.511 101 E N 2.285 122.469 120.200 -0.028 0.000 2.493 101 E HA 0.307 4.656 4.350 -0.001 0.000 0.255 101 E C -0.122 176.387 176.600 -0.153 0.000 0.999 101 E CA 0.299 56.639 56.400 -0.099 0.000 0.934 101 E CB 0.152 29.776 29.700 -0.127 0.000 0.940 101 E HN 0.432 nan 8.360 nan 0.000 0.473 102 K N 4.950 125.255 120.400 -0.158 0.000 2.159 102 K HA 0.479 4.798 4.320 -0.001 0.000 0.266 102 K C -0.214 176.302 176.600 -0.140 0.000 0.975 102 K CA -0.613 55.586 56.287 -0.147 0.000 0.865 102 K CB 1.690 34.082 32.500 -0.181 0.000 1.087 102 K HN 0.481 nan 8.250 nan 0.000 0.446 103 R N 1.446 121.858 120.500 -0.146 0.000 2.817 103 R HA 0.387 4.726 4.340 -0.001 0.000 0.268 103 R C -1.143 175.203 176.300 0.076 0.000 1.027 103 R CA -1.053 55.009 56.100 -0.063 0.000 0.928 103 R CB 0.864 31.022 30.300 -0.236 0.000 1.228 103 R HN 0.375 nan 8.270 nan 0.000 0.469 104 Y N 0.470 120.682 120.300 -0.146 0.000 2.453 104 Y HA 0.624 5.173 4.550 -0.001 0.000 0.326 104 Y C 0.108 175.942 175.900 -0.109 0.000 1.186 104 Y CA -0.981 57.054 58.100 -0.109 0.000 1.200 104 Y CB 1.401 39.772 38.460 -0.148 0.000 1.247 104 Y HN 0.389 nan 8.280 nan 0.000 0.482 105 I N 3.025 123.657 120.570 0.103 0.000 2.644 105 I HA 0.361 4.530 4.170 -0.001 0.000 0.291 105 I C -0.953 175.232 176.117 0.113 0.000 1.180 105 I CA -0.991 60.361 61.300 0.086 0.000 1.040 105 I CB 1.209 39.279 38.000 0.116 0.000 1.255 105 I HN 0.677 nan 8.210 nan 0.000 0.422 106 I N 7.719 128.379 120.570 0.150 0.000 2.978 106 I HA -0.019 4.151 4.170 -0.001 0.000 0.293 106 I C 0.814 177.030 176.117 0.165 0.000 1.218 106 I CA 0.311 61.723 61.300 0.186 0.000 1.393 106 I CB 0.529 38.732 38.000 0.338 0.000 1.394 106 I HN 0.766 nan 8.210 nan 0.000 0.541 107 A N 10.375 133.242 122.820 0.078 0.000 2.512 107 A HA 0.188 4.508 4.320 -0.001 0.000 0.278 107 A C -2.116 175.434 177.584 -0.057 0.000 1.128 107 A CA -0.884 51.166 52.037 0.022 0.000 0.818 107 A CB -0.932 18.070 19.000 0.003 0.000 1.044 107 A HN 0.605 nan 8.150 nan 0.000 0.526 108 P HA 0.100 nan 4.420 nan 0.000 0.275 108 P C -0.333 176.871 177.300 -0.159 0.000 1.228 108 P CA -0.343 62.568 63.100 -0.316 0.000 0.786 108 P CB 0.790 32.344 31.700 -0.242 0.000 0.927 109 D N 1.493 121.794 120.400 -0.164 0.000 2.390 109 D HA 0.113 4.753 4.640 -0.001 0.000 0.236 109 D C 1.494 177.764 176.300 -0.050 0.000 1.189 109 D CA 1.617 55.568 54.000 -0.081 0.000 0.887 109 D CB -0.196 40.566 40.800 -0.065 0.000 1.198 109 D HN 0.689 nan 8.370 nan 0.000 0.444 110 G N 1.648 110.431 108.800 -0.028 0.000 2.233 110 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.270 110 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.270 110 G C 0.118 175.013 174.900 -0.010 0.000 1.011 110 G CA 0.490 45.581 45.100 -0.014 0.000 0.762 110 G HN 0.443 nan 8.290 nan 0.000 0.511 111 L N -0.638 120.577 121.223 -0.014 0.000 2.325 111 L HA 0.869 5.208 4.340 -0.001 0.000 0.278 111 L C 0.019 176.884 176.870 -0.009 0.000 1.023 111 L CA -0.343 54.493 54.840 -0.006 0.000 0.811 111 L CB 1.598 43.655 42.059 -0.004 0.000 1.249 111 L HN 0.366 nan 8.230 nan 0.000 0.431 112 Q N 1.765 121.560 119.800 -0.009 0.000 2.615 112 Q HA 0.573 4.913 4.340 -0.001 0.000 0.298 112 Q C -0.360 175.628 176.000 -0.021 0.000 1.023 112 Q CA -0.680 55.114 55.803 -0.013 0.000 0.768 112 Q CB 1.595 30.327 28.738 -0.011 0.000 1.500 112 Q HN 0.497 nan 8.270 nan 0.000 0.441 113 V N -1.047 118.851 119.914 -0.028 0.000 3.611 113 V HA 0.551 4.671 4.120 -0.001 0.000 0.296 113 V C 1.333 177.403 176.094 -0.040 0.000 1.091 113 V CA 0.483 62.757 62.300 -0.043 0.000 1.103 113 V CB -0.488 31.307 31.823 -0.047 0.000 1.157 113 V HN 1.082 nan 8.190 nan 0.000 0.471 114 G N -0.702 108.066 108.800 -0.053 0.000 2.934 114 G HA2 -0.423 3.537 3.960 -0.001 0.000 0.231 114 G HA3 -0.423 3.537 3.960 -0.001 0.000 0.231 114 G C 0.625 175.504 174.900 -0.035 0.000 1.235 114 G CA 1.074 46.148 45.100 -0.044 0.000 0.812 114 G HN 1.280 nan 8.290 nan 0.000 0.521 115 Q N 1.003 120.787 119.800 -0.027 0.000 2.427 115 Q HA 0.291 4.631 4.340 -0.001 0.000 0.310 115 Q C 0.321 176.307 176.000 -0.022 0.000 1.167 115 Q CA 1.148 56.940 55.803 -0.019 0.000 0.991 115 Q CB 0.157 28.887 28.738 -0.013 0.000 1.287 115 Q HN 0.679 nan 8.270 nan 0.000 0.443 116 Q N 1.080 120.869 119.800 -0.018 0.000 2.413 116 Q HA 0.745 5.085 4.340 -0.001 0.000 0.276 116 Q C -1.935 174.050 176.000 -0.025 0.000 1.099 116 Q CA -0.755 55.032 55.803 -0.027 0.000 0.814 116 Q CB 2.281 31.002 28.738 -0.029 0.000 1.379 116 Q HN 0.503 nan 8.270 nan 0.000 0.436 117 V N 2.377 122.263 119.914 -0.046 0.000 3.226 117 V HA 0.906 5.025 4.120 -0.001 0.000 0.304 117 V C -1.861 174.169 176.094 -0.107 0.000 1.336 117 V CA -0.243 62.031 62.300 -0.042 0.000 1.066 117 V CB 2.323 34.145 31.823 -0.001 0.000 1.087 117 V HN 0.718 nan 8.190 nan 0.000 0.451 118 V N 1.291 121.161 119.914 -0.073 0.000 3.298 118 V HA 0.902 5.021 4.120 -0.001 0.000 0.276 118 V C -1.351 174.743 176.094 0.001 0.000 1.699 118 V CA 0.186 62.421 62.300 -0.109 0.000 1.039 118 V CB 1.782 33.532 31.823 -0.122 0.000 1.243 118 V HN 2.302 nan 8.190 nan 0.000 0.472 119 A N 1.240 124.081 122.820 0.036 0.000 2.479 119 A HA 1.102 5.422 4.320 -0.001 0.000 0.296 119 A C 0.063 177.739 177.584 0.154 0.000 1.121 119 A CA 0.017 52.137 52.037 0.139 0.000 0.743 119 A CB 1.715 20.847 19.000 0.220 0.000 1.323 119 A HN 2.774 nan 8.150 nan 0.000 0.415 120 G N -0.642 108.296 108.800 0.230 0.000 2.359 120 G HA2 0.393 4.352 3.960 -0.001 0.000 0.293 120 G HA3 0.393 4.352 3.960 -0.001 0.000 0.293 120 G C -2.958 171.953 174.900 0.019 0.000 1.300 120 G CA 0.107 45.316 45.100 0.181 0.000 0.888 120 G HN 0.402 nan 8.290 nan 0.000 0.541 121 P HA 0.043 nan 4.420 nan 0.000 0.213 121 P C 1.459 178.787 177.300 0.046 0.000 1.170 121 P CA 1.946 64.844 63.100 -0.337 0.000 0.889 121 P CB -0.117 31.375 31.700 -0.348 0.000 0.782 122 D N 0.330 120.778 120.400 0.080 0.000 2.271 122 D HA -0.115 4.524 4.640 -0.001 0.000 0.207 122 D C 0.605 176.951 176.300 0.077 0.000 0.983 122 D CA 0.610 54.669 54.000 0.098 0.000 0.878 122 D CB -1.289 39.552 40.800 0.069 0.000 0.920 122 D HN 0.141 nan 8.370 nan 0.000 0.479 123 A N 1.577 124.433 122.820 0.060 0.000 2.598 123 A HA 0.168 4.488 4.320 -0.001 0.000 0.239 123 A C -1.830 175.788 177.584 0.057 0.000 1.032 123 A CA -0.602 51.467 52.037 0.053 0.000 0.760 123 A CB -0.262 18.772 19.000 0.057 0.000 0.946 123 A HN 0.255 nan 8.150 nan 0.000 0.512 124 P HA 0.250 nan 4.420 nan 0.000 0.287 124 P C -0.600 176.725 177.300 0.042 0.000 1.281 124 P CA -0.468 62.657 63.100 0.041 0.000 0.781 124 P CB 0.682 32.401 31.700 0.030 0.000 0.903 125 I N 3.472 124.068 120.570 0.043 0.000 3.115 125 I HA -0.061 4.109 4.170 -0.001 0.000 0.298 125 I C 1.002 177.142 176.117 0.039 0.000 1.162 125 I CA 1.386 62.711 61.300 0.042 0.000 1.648 125 I CB -1.399 36.624 38.000 0.039 0.000 1.551 125 I HN 0.278 nan 8.210 nan 0.000 0.764 126 Q N 3.117 122.944 119.800 0.045 0.000 2.353 126 Q HA 0.355 4.695 4.340 -0.001 0.000 0.275 126 Q C -0.967 175.067 176.000 0.057 0.000 1.029 126 Q CA -0.992 54.837 55.803 0.043 0.000 0.848 126 Q CB 2.914 31.671 28.738 0.032 0.000 1.390 126 Q HN 0.126 nan 8.270 nan 0.000 0.401 127 V N 2.219 122.168 119.914 0.059 0.000 2.644 127 V HA 0.002 4.121 4.120 -0.001 0.000 0.303 127 V C 1.238 177.382 176.094 0.083 0.000 1.058 127 V CA 2.490 64.837 62.300 0.078 0.000 1.228 127 V CB -0.119 31.735 31.823 0.051 0.000 0.861 127 V HN 1.144 nan 8.190 nan 0.000 0.484 128 G N 4.564 113.443 108.800 0.130 0.000 2.792 128 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.201 128 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.201 128 G C 0.250 175.220 174.900 0.116 0.000 1.322 128 G CA -0.105 45.070 45.100 0.124 0.000 0.910 128 G HN 0.598 nan 8.290 nan 0.000 0.535 129 N N 2.296 121.047 118.700 0.086 0.000 2.441 129 N HA 0.531 5.270 4.740 -0.001 0.000 0.251 129 N C 0.214 175.784 175.510 0.099 0.000 1.242 129 N CA 1.175 54.273 53.050 0.080 0.000 0.898 129 N CB 1.353 39.874 38.487 0.057 0.000 1.100 129 N HN 1.171 nan 8.380 nan 0.000 0.443 130 A N 0.913 123.809 122.820 0.127 0.000 2.556 130 A HA 0.802 5.122 4.320 -0.001 0.000 0.294 130 A C -1.207 176.472 177.584 0.158 0.000 1.091 130 A CA -0.550 51.573 52.037 0.144 0.000 0.704 130 A CB 1.166 20.289 19.000 0.204 0.000 1.300 130 A HN 0.464 nan 8.150 nan 0.000 0.406 131 L N -3.171 117.980 121.223 -0.120 0.000 2.963 131 L HA 0.718 5.058 4.340 -0.001 0.000 0.273 131 L C -3.112 173.066 176.870 -1.153 0.000 1.078 131 L CA -2.111 52.268 54.840 -0.768 0.000 0.970 131 L CB 0.032 41.880 42.059 -0.351 0.000 1.564 131 L HN 0.314 nan 8.230 nan 0.000 0.381 132 P HA 0.330 nan 4.420 nan 0.000 0.272 132 P C 0.845 178.035 177.300 -0.183 0.000 1.230 132 P CA -0.209 62.520 63.100 -0.618 0.000 0.788 132 P CB 0.557 31.997 31.700 -0.432 0.000 0.949 133 L N 0.757 121.962 121.223 -0.031 0.000 1.989 133 L HA -0.240 4.100 4.340 -0.001 0.000 0.211 133 L C 2.513 179.443 176.870 0.100 0.000 1.071 133 L CA 1.823 56.688 54.840 0.041 0.000 0.749 133 L CB -0.711 41.388 42.059 0.066 0.000 0.890 133 L HN 0.396 nan 8.230 nan 0.000 0.431 134 R N -0.156 120.442 120.500 0.163 0.000 2.292 134 R HA -0.264 4.076 4.340 -0.001 0.000 0.223 134 R C 2.078 178.445 176.300 0.113 0.000 1.088 134 R CA 2.286 58.468 56.100 0.136 0.000 0.849 134 R CB -1.256 29.166 30.300 0.203 0.000 0.852 134 R HN 0.116 nan 8.270 nan 0.000 0.424 135 F N 1.075 120.991 119.950 -0.057 0.000 2.331 135 F HA -0.139 4.387 4.527 -0.001 0.000 0.299 135 F C 1.151 176.923 175.800 -0.046 0.000 1.041 135 F CA 0.668 58.637 58.000 -0.052 0.000 1.417 135 F CB -0.869 38.090 39.000 -0.068 0.000 1.102 135 F HN 0.081 nan 8.300 nan 0.000 0.558 136 I N 0.612 121.256 120.570 0.124 0.000 2.396 136 I HA 0.233 4.402 4.170 -0.001 0.000 0.292 136 I C -1.925 174.211 176.117 0.031 0.000 0.999 136 I CA -2.224 59.114 61.300 0.063 0.000 1.310 136 I CB 0.531 38.557 38.000 0.043 0.000 1.404 136 I HN -0.295 nan 8.210 nan 0.000 0.496 137 P HA 0.007 nan 4.420 nan 0.000 0.272 137 P C -0.474 176.832 177.300 0.010 0.000 1.248 137 P CA -0.304 62.802 63.100 0.010 0.000 0.799 137 P CB 0.596 32.304 31.700 0.013 0.000 0.997 138 V N 0.005 119.921 119.914 0.003 0.000 2.644 138 V HA 0.514 4.633 4.120 -0.001 0.000 0.295 138 V C 1.168 177.267 176.094 0.009 0.000 1.053 138 V CA 1.388 63.690 62.300 0.004 0.000 0.987 138 V CB 0.220 32.042 31.823 -0.003 0.000 1.006 138 V HN 0.935 nan 8.190 nan 0.000 0.472 139 G N 4.129 112.936 108.800 0.011 0.000 3.909 139 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.218 139 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.218 139 G C 0.621 175.533 174.900 0.020 0.000 1.404 139 G CA 0.608 45.716 45.100 0.014 0.000 0.905 139 G HN 1.963 nan 8.290 nan 0.000 0.589 140 T N 1.054 115.621 114.554 0.022 0.000 2.437 140 T HA 0.291 4.640 4.350 -0.001 0.000 0.212 140 T C 0.867 175.590 174.700 0.037 0.000 1.046 140 T CA 0.464 62.581 62.100 0.029 0.000 1.191 140 T CB -0.065 68.822 68.868 0.031 0.000 1.010 140 T HN 2.057 nan 8.240 nan 0.000 0.462 141 V N 1.947 121.886 119.914 0.042 0.000 2.599 141 V HA 0.603 4.723 4.120 -0.001 0.000 0.300 141 V C 0.571 176.712 176.094 0.079 0.000 1.034 141 V CA -0.754 61.578 62.300 0.054 0.000 1.115 141 V CB 0.560 32.412 31.823 0.049 0.000 0.934 141 V HN 0.945 nan 8.190 nan 0.000 0.485 142 V N 5.171 125.139 119.914 0.090 0.000 3.130 142 V HA 0.765 4.884 4.120 -0.001 0.000 0.310 142 V C -0.790 175.399 176.094 0.159 0.000 1.158 142 V CA -0.391 61.982 62.300 0.121 0.000 1.029 142 V CB 2.244 34.103 31.823 0.061 0.000 1.057 142 V HN 1.427 nan 8.190 nan 0.000 0.436 143 H N 2.759 121.856 119.070 0.045 0.000 2.946 143 H HA 0.760 5.315 4.556 -0.001 0.000 0.365 143 H C -0.140 175.220 175.328 0.053 0.000 1.197 143 H CA -0.401 55.672 56.048 0.042 0.000 1.131 143 H CB 1.698 31.485 29.762 0.043 0.000 1.849 143 H HN 2.036 nan 8.280 nan 0.000 0.555 144 A N 0.975 123.721 122.820 -0.122 0.000 2.815 144 A HA -0.104 4.215 4.320 -0.001 0.000 0.292 144 A C -0.243 177.279 177.584 -0.104 0.000 1.457 144 A CA 0.584 52.523 52.037 -0.163 0.000 0.735 144 A CB -2.543 16.291 19.000 -0.276 0.000 1.056 144 A HN 0.536 nan 8.150 nan 0.000 0.474 145 V N 0.217 120.099 119.914 -0.053 0.000 3.133 145 V HA 0.499 4.618 4.120 -0.001 0.000 0.305 145 V C 0.781 176.880 176.094 0.008 0.000 1.084 145 V CA 0.428 62.724 62.300 -0.005 0.000 1.089 145 V CB 1.633 33.460 31.823 0.007 0.000 1.073 145 V HN 0.753 nan 8.190 nan 0.000 0.477 146 E N 0.922 121.158 120.200 0.059 0.000 2.256 146 E HA 0.483 4.833 4.350 -0.001 0.000 0.267 146 E C -0.573 176.068 176.600 0.068 0.000 0.892 146 E CA -0.730 55.719 56.400 0.080 0.000 0.775 146 E CB 2.012 31.809 29.700 0.163 0.000 1.207 146 E HN 0.454 nan 8.360 nan 0.000 0.420 147 L N 2.270 123.525 121.223 0.054 0.000 2.564 147 L HA 0.233 4.573 4.340 -0.001 0.000 0.158 147 L C 0.019 176.933 176.870 0.074 0.000 1.506 147 L CA 0.432 55.303 54.840 0.052 0.000 3.117 147 L CB -0.227 41.847 42.059 0.024 0.000 2.996 147 L HN 0.644 nan 8.230 nan 0.000 0.992 148 E N 2.472 122.707 120.200 0.058 0.000 2.608 148 E HA -0.011 4.339 4.350 -0.001 0.000 0.259 148 E C -2.170 174.440 176.600 0.017 0.000 0.951 148 E CA -1.144 55.290 56.400 0.056 0.000 0.945 148 E CB -0.134 29.583 29.700 0.029 0.000 0.916 148 E HN 0.252 nan 8.360 nan 0.000 0.477 149 P HA -0.158 nan 4.420 nan 0.000 0.269 149 P C -0.608 176.545 177.300 -0.245 0.000 1.211 149 P CA 0.277 63.294 63.100 -0.139 0.000 0.781 149 P CB 0.510 32.075 31.700 -0.225 0.000 0.877 150 K N -0.653 119.410 120.400 -0.561 0.000 2.971 150 K HA -0.218 4.101 4.320 -0.001 0.000 0.265 150 K C 0.724 177.270 176.600 -0.090 0.000 1.052 150 K CA 1.156 56.896 56.287 -0.912 0.000 0.780 150 K CB -1.268 30.805 32.500 -0.712 0.000 1.214 150 K HN 0.501 nan 8.250 nan 0.000 0.478 151 K N 0.423 120.872 120.400 0.081 0.000 2.537 151 K HA 0.137 4.456 4.320 -0.001 0.000 0.206 151 K C -0.032 176.710 176.600 0.237 0.000 1.041 151 K CA 0.578 56.961 56.287 0.159 0.000 1.090 151 K CB 0.940 33.478 32.500 0.064 0.000 0.833 151 K HN 0.386 nan 8.250 nan 0.000 0.493 152 G N 1.275 110.341 108.800 0.443 0.000 3.273 152 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.325 152 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.325 152 G C -0.093 174.909 174.900 0.170 0.000 0.960 152 G CA -0.273 45.009 45.100 0.303 0.000 0.808 152 G HN 0.423 nan 8.290 nan 0.000 0.387 153 A N 2.338 125.261 122.820 0.172 0.000 2.591 153 A HA 0.401 4.720 4.320 -0.001 0.000 0.244 153 A C 1.196 178.689 177.584 -0.153 0.000 1.031 153 A CA 1.295 53.353 52.037 0.035 0.000 0.767 153 A CB 0.102 19.124 19.000 0.038 0.000 0.942 153 A HN 0.929 nan 8.150 nan 0.000 0.514 154 K N 2.140 122.463 120.400 -0.129 0.000 2.676 154 K HA 0.334 4.654 4.320 -0.001 0.000 0.205 154 K C -0.780 175.731 176.600 -0.148 0.000 1.084 154 K CA -0.205 55.970 56.287 -0.187 0.000 1.057 154 K CB 0.243 32.687 32.500 -0.093 0.000 0.791 154 K HN 0.579 nan 8.250 nan 0.000 0.484 155 L N 0.235 121.379 121.223 -0.132 0.000 2.293 155 L HA 0.528 4.868 4.340 -0.001 0.000 0.264 155 L C -0.301 176.532 176.870 -0.061 0.000 1.029 155 L CA -0.772 54.023 54.840 -0.075 0.000 0.897 155 L CB 0.491 42.530 42.059 -0.033 0.000 1.497 155 L HN 0.126 nan 8.230 nan 0.000 0.495 156 A N 1.120 123.931 122.820 -0.014 0.000 2.130 156 A HA -0.058 4.262 4.320 -0.001 0.000 0.327 156 A C 0.634 178.244 177.584 0.044 0.000 0.816 156 A CA 1.584 53.634 52.037 0.022 0.000 1.426 156 A CB -0.806 18.222 19.000 0.047 0.000 0.643 156 A HN 0.757 nan 8.150 nan 0.000 0.265 157 R N 1.123 121.648 120.500 0.043 0.000 2.464 157 R HA 0.413 4.752 4.340 -0.001 0.000 0.282 157 R C -0.114 176.222 176.300 0.060 0.000 0.670 157 R CA 0.219 56.368 56.100 0.082 0.000 0.910 157 R CB -0.520 29.797 30.300 0.029 0.000 1.533 157 R HN 1.332 nan 8.270 nan 0.000 0.536 158 A N 1.787 124.629 122.820 0.036 0.000 2.280 158 A HA 0.727 5.046 4.320 -0.001 0.000 0.320 158 A C 0.758 178.345 177.584 0.006 0.000 1.366 158 A CA -0.017 52.030 52.037 0.016 0.000 0.938 158 A CB 0.519 19.532 19.000 0.020 0.000 1.157 158 A HN 0.658 nan 8.150 nan 0.000 0.536 159 A N 2.102 124.905 122.820 -0.029 0.000 1.791 159 A HA 0.271 4.591 4.320 -0.001 0.000 0.343 159 A C 1.808 179.397 177.584 0.008 0.000 0.736 159 A CA 1.504 53.520 52.037 -0.036 0.000 1.553 159 A CB -1.064 17.873 19.000 -0.105 0.000 0.613 159 A HN 2.906 nan 8.150 nan 0.000 0.195 160 G N 1.768 110.568 108.800 0.000 0.000 2.176 160 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.253 160 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.253 160 G C 0.775 175.689 174.900 0.023 0.000 0.979 160 G CA 0.934 46.041 45.100 0.012 0.000 0.641 160 G HN 2.598 nan 8.290 nan 0.000 0.530 161 T N -0.364 114.208 114.554 0.031 0.000 2.855 161 T HA 0.545 4.895 4.350 -0.001 0.000 0.314 161 T C 0.375 175.109 174.700 0.055 0.000 1.077 161 T CA 0.738 62.864 62.100 0.044 0.000 1.095 161 T CB 1.666 70.564 68.868 0.049 0.000 0.987 161 T HN 1.807 nan 8.240 nan 0.000 0.546 162 S N -0.776 114.957 115.700 0.055 0.000 2.543 162 S HA 0.684 5.153 4.470 -0.001 0.000 0.271 162 S C -0.991 173.641 174.600 0.053 0.000 1.148 162 S CA -1.002 57.234 58.200 0.061 0.000 0.914 162 S CB 1.535 64.761 63.200 0.044 0.000 1.096 162 S HN 1.365 nan 8.310 nan 0.000 0.471 163 A N 2.330 125.186 122.820 0.060 0.000 2.311 163 A HA 0.711 5.031 4.320 -0.001 0.000 0.306 163 A C -0.287 177.321 177.584 0.040 0.000 1.189 163 A CA -0.617 51.446 52.037 0.043 0.000 0.791 163 A CB 1.212 20.236 19.000 0.041 0.000 1.172 163 A HN 0.850 nan 8.150 nan 0.000 0.481 164 Q N 1.069 120.887 119.800 0.030 0.000 2.185 164 Q HA 0.694 5.034 4.340 -0.001 0.000 0.225 164 Q C -1.296 174.717 176.000 0.022 0.000 0.983 164 Q CA -0.578 55.241 55.803 0.026 0.000 0.950 164 Q CB 0.943 29.693 28.738 0.021 0.000 1.176 164 Q HN 0.653 nan 8.270 nan 0.000 0.510 165 I N 1.301 121.882 120.570 0.018 0.000 2.608 165 I HA 0.223 4.392 4.170 -0.001 0.000 0.295 165 I C 0.060 176.182 176.117 0.008 0.000 1.049 165 I CA -0.454 60.854 61.300 0.014 0.000 1.063 165 I CB 1.843 39.853 38.000 0.016 0.000 1.248 165 I HN 0.609 nan 8.210 nan 0.000 0.424 166 Q N 2.291 122.093 119.800 0.004 0.000 2.339 166 Q HA 0.576 4.915 4.340 -0.001 0.000 0.193 166 Q C 0.826 176.823 176.000 -0.004 0.000 0.998 166 Q CA 1.074 56.877 55.803 -0.001 0.000 0.847 166 Q CB -0.045 28.691 28.738 -0.004 0.000 0.988 166 Q HN 0.886 nan 8.270 nan 0.000 0.558 167 G N -1.077 107.719 108.800 -0.007 0.000 3.137 167 G HA2 0.712 4.671 3.960 -0.001 0.000 0.196 167 G HA3 0.712 4.671 3.960 -0.001 0.000 0.196 167 G C -1.218 173.674 174.900 -0.013 0.000 1.135 167 G CA -0.684 44.409 45.100 -0.012 0.000 0.803 167 G HN 0.092 nan 8.290 nan 0.000 0.619 168 R N -0.867 119.621 120.500 -0.020 0.000 2.734 168 R HA 0.491 4.831 4.340 -0.001 0.000 0.271 168 R C -1.549 174.732 176.300 -0.033 0.000 1.021 168 R CA -0.816 55.270 56.100 -0.023 0.000 0.893 168 R CB 2.101 32.382 30.300 -0.032 0.000 1.244 168 R HN 0.333 nan 8.270 nan 0.000 0.464 169 E N 1.087 121.264 120.200 -0.037 0.000 3.582 169 E HA 0.176 4.525 4.350 -0.001 0.000 0.217 169 E C 0.773 177.309 176.600 -0.107 0.000 1.092 169 E CA 0.197 56.564 56.400 -0.055 0.000 1.365 169 E CB 0.993 30.679 29.700 -0.023 0.000 1.278 169 E HN 0.992 nan 8.360 nan 0.000 0.439 170 G N 1.878 110.619 108.800 -0.099 0.000 3.781 170 G HA2 -0.415 3.544 3.960 -0.001 0.000 0.224 170 G HA3 -0.415 3.544 3.960 -0.001 0.000 0.224 170 G C 0.969 175.766 174.900 -0.172 0.000 1.335 170 G CA 1.038 46.066 45.100 -0.120 0.000 1.052 170 G HN 0.429 nan 8.290 nan 0.000 0.598 171 D N -1.229 119.000 120.400 -0.284 0.000 2.463 171 D HA 0.226 4.866 4.640 -0.001 0.000 0.237 171 D C 0.641 176.590 176.300 -0.586 0.000 1.013 171 D CA 0.361 54.068 54.000 -0.488 0.000 0.910 171 D CB 0.312 40.698 40.800 -0.689 0.000 1.080 171 D HN 0.365 nan 8.370 nan 0.000 0.498 172 Y N 0.451 120.572 120.300 -0.299 0.000 2.408 172 Y HA 0.402 4.952 4.550 -0.001 0.000 0.324 172 Y C 0.263 176.077 175.900 -0.143 0.000 1.302 172 Y CA -1.357 56.597 58.100 -0.243 0.000 1.384 172 Y CB 1.102 39.406 38.460 -0.260 0.000 1.367 172 Y HN -0.368 nan 8.280 nan 0.000 0.525 173 V N 3.328 123.315 119.914 0.122 0.000 2.569 173 V HA 0.436 4.555 4.120 -0.001 0.000 0.301 173 V C -0.844 175.261 176.094 0.019 0.000 1.044 173 V CA -0.874 61.454 62.300 0.046 0.000 0.874 173 V CB 0.951 32.804 31.823 0.049 0.000 1.002 173 V HN 0.627 nan 8.190 nan 0.000 0.424 174 I N 7.720 128.289 120.570 -0.000 0.000 2.573 174 I HA 0.181 4.351 4.170 -0.001 0.000 0.295 174 I C 0.041 176.157 176.117 -0.002 0.000 1.141 174 I CA 0.628 61.921 61.300 -0.013 0.000 1.364 174 I CB 0.168 38.159 38.000 -0.016 0.000 1.447 174 I HN 0.490 nan 8.210 nan 0.000 0.571 175 L N 7.151 128.374 121.223 -0.000 0.000 2.334 175 L HA 0.540 4.879 4.340 -0.001 0.000 0.276 175 L C -0.018 176.856 176.870 0.006 0.000 1.014 175 L CA -0.836 54.009 54.840 0.009 0.000 0.815 175 L CB 1.652 43.721 42.059 0.017 0.000 1.268 175 L HN 0.566 nan 8.230 nan 0.000 0.428 176 R N 4.976 125.482 120.500 0.010 0.000 2.215 176 R HA 0.477 4.816 4.340 -0.001 0.000 0.336 176 R C -0.728 175.580 176.300 0.014 0.000 0.996 176 R CA -0.565 55.541 56.100 0.010 0.000 0.847 176 R CB 0.669 30.975 30.300 0.010 0.000 1.127 176 R HN 0.687 nan 8.270 nan 0.000 0.465 177 L N 5.905 127.135 121.223 0.012 0.000 2.456 177 L HA 0.147 4.486 4.340 -0.001 0.000 0.246 177 L C -1.444 175.436 176.870 0.016 0.000 1.238 177 L CA -1.584 53.264 54.840 0.014 0.000 0.826 177 L CB 0.244 42.308 42.059 0.009 0.000 1.150 177 L HN 0.545 nan 8.230 nan 0.000 0.514 178 P HA -0.037 nan 4.420 nan 0.000 0.214 178 P C 1.364 178.675 177.300 0.018 0.000 1.162 178 P CA 0.870 63.983 63.100 0.021 0.000 0.871 178 P CB 0.203 31.917 31.700 0.024 0.000 0.783 179 S N -1.375 114.333 115.700 0.015 0.000 2.571 179 S HA 0.026 4.495 4.470 -0.001 0.000 0.245 179 S C 1.722 176.328 174.600 0.011 0.000 0.976 179 S CA 1.350 59.558 58.200 0.013 0.000 0.954 179 S CB -1.183 62.023 63.200 0.010 0.000 0.756 179 S HN 0.408 nan 8.310 nan 0.000 0.535 180 G N 1.594 110.401 108.800 0.011 0.000 2.345 180 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.218 180 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.218 180 G C 0.015 174.920 174.900 0.007 0.000 1.058 180 G CA -0.005 45.101 45.100 0.010 0.000 0.632 180 G HN 0.697 nan 8.290 nan 0.000 0.508 181 E N 2.292 122.495 120.200 0.006 0.000 2.502 181 E HA 0.377 4.726 4.350 -0.001 0.000 0.261 181 E C 0.253 176.855 176.600 0.003 0.000 0.974 181 E CA -0.211 56.192 56.400 0.004 0.000 0.936 181 E CB 0.477 30.178 29.700 0.003 0.000 0.926 181 E HN 0.449 nan 8.360 nan 0.000 0.459 182 L N 3.792 125.016 121.223 0.001 0.000 2.265 182 L HA 0.419 4.758 4.340 -0.001 0.000 0.288 182 L C 0.455 177.322 176.870 -0.006 0.000 1.058 182 L CA -0.466 54.372 54.840 -0.003 0.000 0.809 182 L CB 0.710 42.765 42.059 -0.006 0.000 1.179 182 L HN 0.652 nan 8.230 nan 0.000 0.429 183 R N 3.079 123.574 120.500 -0.008 0.000 2.628 183 R HA 0.370 4.710 4.340 -0.001 0.000 0.288 183 R C -0.864 175.411 176.300 -0.042 0.000 0.980 183 R CA -0.812 55.281 56.100 -0.011 0.000 0.891 183 R CB 1.871 32.174 30.300 0.006 0.000 1.188 183 R HN 0.505 nan 8.270 nan 0.000 0.450 184 K N 2.408 122.745 120.400 -0.104 0.000 2.350 184 K HA 0.283 4.602 4.320 -0.001 0.000 0.279 184 K C -0.847 175.613 176.600 -0.234 0.000 1.027 184 K CA -0.258 55.890 56.287 -0.232 0.000 0.969 184 K CB 1.364 33.540 32.500 -0.539 0.000 0.954 184 K HN 0.225 nan 8.250 nan 0.000 0.474 185 V N 2.286 122.127 119.914 -0.122 0.000 2.733 185 V HA 0.077 4.197 4.120 -0.001 0.000 0.306 185 V C -0.409 175.859 176.094 0.289 0.000 1.084 185 V CA -1.047 61.269 62.300 0.025 0.000 0.905 185 V CB 1.454 33.320 31.823 0.072 0.000 1.010 185 V HN 0.816 nan 8.190 nan 0.000 0.424 186 H N 2.302 121.637 119.070 0.443 0.000 3.115 186 H HA 0.126 4.681 4.556 -0.001 0.000 0.324 186 H C 1.427 176.886 175.328 0.219 0.000 1.007 186 H CA 1.346 57.703 56.048 0.514 0.000 1.385 186 H CB 1.297 31.273 29.762 0.356 0.000 1.351 186 H HN 0.877 nan 8.280 nan 0.000 0.592 187 G N 3.697 112.628 108.800 0.219 0.000 2.509 187 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.218 187 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.218 187 G C 1.318 176.372 174.900 0.256 0.000 1.124 187 G CA 0.268 45.482 45.100 0.191 0.000 0.776 187 G HN 0.617 nan 8.290 nan 0.000 0.547 188 E N 0.356 120.821 120.200 0.442 0.000 2.047 188 E HA -0.065 4.284 4.350 -0.001 0.000 0.191 188 E C 1.595 178.231 176.600 0.059 0.000 0.987 188 E CA 0.236 56.730 56.400 0.157 0.000 0.799 188 E CB -0.745 28.911 29.700 -0.074 0.000 0.752 188 E HN 0.373 nan 8.360 nan 0.000 0.449 189 C N 2.633 121.990 119.300 0.095 0.000 2.334 189 C HA -0.086 4.373 4.460 -0.001 0.000 0.395 189 C C 0.984 176.044 174.990 0.116 0.000 1.507 189 C CA -0.737 58.340 59.018 0.097 0.000 1.494 189 C CB -1.897 25.919 27.740 0.126 0.000 2.509 189 C HN 0.120 nan 8.230 nan 0.000 0.599 190 Y N 1.246 121.576 120.300 0.051 0.000 2.299 190 Y HA 0.484 5.033 4.550 -0.001 0.000 0.335 190 Y C 0.676 176.628 175.900 0.086 0.000 1.287 190 Y CA 0.987 59.146 58.100 0.099 0.000 1.424 190 Y CB 0.612 39.209 38.460 0.228 0.000 1.326 190 Y HN 0.963 nan 8.280 nan 0.000 0.567 191 A N 0.831 123.743 122.820 0.153 0.000 2.605 191 A HA 0.516 4.835 4.320 -0.001 0.000 0.294 191 A C -1.289 176.317 177.584 0.037 0.000 1.062 191 A CA -0.586 51.490 52.037 0.065 0.000 0.682 191 A CB 1.378 20.388 19.000 0.017 0.000 1.278 191 A HN 0.507 nan 8.150 nan 0.000 0.410 192 T N 1.026 115.529 114.554 -0.084 0.000 2.791 192 T HA 0.487 4.837 4.350 -0.001 0.000 0.288 192 T C -0.282 174.372 174.700 -0.077 0.000 0.999 192 T CA -0.124 61.923 62.100 -0.089 0.000 0.952 192 T CB 0.485 69.278 68.868 -0.124 0.000 0.938 192 T HN 1.852 nan 8.240 nan 0.000 0.444 193 V N 5.888 125.844 119.914 0.071 0.000 2.720 193 V HA 0.540 4.660 4.120 -0.001 0.000 0.307 193 V C 0.736 176.994 176.094 0.274 0.000 1.071 193 V CA 1.948 64.331 62.300 0.138 0.000 1.199 193 V CB -0.290 31.593 31.823 0.099 0.000 0.900 193 V HN 1.441 nan 8.190 nan 0.000 0.494 194 G N 3.943 112.904 108.800 0.269 0.000 2.357 194 G HA2 0.491 4.450 3.960 -0.001 0.000 0.643 194 G HA3 0.491 4.450 3.960 -0.001 0.000 0.643 194 G C -0.585 174.389 174.900 0.123 0.000 1.358 194 G CA -0.318 44.898 45.100 0.192 0.000 0.986 194 G HN 1.905 nan 8.290 nan 0.000 0.620 195 A N -0.466 122.327 122.820 -0.045 0.000 2.327 195 A HA 0.696 5.016 4.320 -0.001 0.000 0.283 195 A C 1.589 179.018 177.584 -0.259 0.000 1.127 195 A CA 0.358 52.348 52.037 -0.078 0.000 0.810 195 A CB 1.198 20.174 19.000 -0.040 0.000 1.066 195 A HN 1.791 nan 8.150 nan 0.000 0.492 196 V N 2.126 121.935 119.914 -0.174 0.000 2.688 196 V HA 0.094 4.214 4.120 -0.001 0.000 0.256 196 V C 1.549 177.554 176.094 -0.148 0.000 1.084 196 V CA 1.514 63.698 62.300 -0.193 0.000 1.103 196 V CB -2.259 29.550 31.823 -0.024 0.000 0.688 196 V HN 1.952 nan 8.190 nan 0.000 0.480 197 G N 0.383 109.120 108.800 -0.104 0.000 2.787 197 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.685 197 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.685 197 G C -0.008 174.868 174.900 -0.040 0.000 1.437 197 G CA 0.038 45.096 45.100 -0.069 0.000 0.872 197 G HN 1.097 nan 8.290 nan 0.000 0.566 198 N N -1.277 117.407 118.700 -0.027 0.000 2.573 198 N HA 0.006 4.745 4.740 -0.001 0.000 0.280 198 N C 1.208 176.729 175.510 0.019 0.000 1.187 198 N CA 1.005 54.048 53.050 -0.012 0.000 0.717 198 N CB -0.887 37.581 38.487 -0.032 0.000 0.899 198 N HN 2.025 nan 8.380 nan 0.000 0.546 199 A N 2.477 125.313 122.820 0.025 0.000 1.943 199 A HA -0.041 4.278 4.320 -0.001 0.000 0.213 199 A C 1.611 179.235 177.584 0.067 0.000 1.181 199 A CA 1.135 53.198 52.037 0.044 0.000 0.653 199 A CB -0.021 18.995 19.000 0.026 0.000 0.833 199 A HN 0.716 nan 8.150 nan 0.000 0.451 200 D N -0.465 119.964 120.400 0.049 0.000 2.276 200 D HA -0.275 4.364 4.640 -0.001 0.000 0.200 200 D C 1.479 177.814 176.300 0.058 0.000 1.004 200 D CA 2.003 56.029 54.000 0.044 0.000 0.898 200 D CB -0.352 40.467 40.800 0.031 0.000 0.906 200 D HN 0.720 nan 8.370 nan 0.000 0.457 201 H N 1.795 120.865 119.070 0.000 0.000 2.289 201 H HA -0.173 4.382 4.556 -0.001 0.000 0.294 201 H C 1.919 177.258 175.328 0.020 0.000 1.095 201 H CA 2.606 58.660 56.048 0.010 0.000 1.256 201 H CB -0.066 29.700 29.762 0.006 0.000 1.359 201 H HN 0.209 nan 8.280 nan 0.000 0.487 202 K N -0.324 120.106 120.400 0.050 0.000 2.520 202 K HA -0.171 4.148 4.320 -0.001 0.000 0.198 202 K C 1.197 177.764 176.600 -0.055 0.000 1.045 202 K CA 1.620 57.905 56.287 -0.003 0.000 0.934 202 K CB 0.001 32.525 32.500 0.041 0.000 0.766 202 K HN 0.359 nan 8.250 nan 0.000 0.483 203 N N 1.797 120.457 118.700 -0.067 0.000 2.433 203 N HA 0.078 4.817 4.740 -0.001 0.000 0.213 203 N C 0.826 176.293 175.510 -0.072 0.000 1.032 203 N CA 0.511 53.533 53.050 -0.047 0.000 1.047 203 N CB -0.299 38.181 38.487 -0.012 0.000 1.293 203 N HN 0.351 nan 8.380 nan 0.000 0.524 204 I N 0.952 121.481 120.570 -0.069 0.000 2.760 204 I HA -0.205 3.964 4.170 -0.001 0.000 0.143 204 I C -0.881 175.217 176.117 -0.031 0.000 0.888 204 I CA 0.043 61.318 61.300 -0.042 0.000 2.757 204 I CB -0.313 37.636 38.000 -0.086 0.000 0.578 204 I HN -0.221 nan 8.210 nan 0.000 0.352 205 V N 7.930 127.859 119.914 0.024 0.000 2.294 205 V HA 0.206 4.326 4.120 -0.001 0.000 0.272 205 V C 1.235 177.343 176.094 0.024 0.000 1.027 205 V CA -0.530 61.783 62.300 0.023 0.000 0.823 205 V CB 0.787 32.645 31.823 0.060 0.000 1.030 205 V HN 0.891 nan 8.190 nan 0.000 0.457 206 L N 3.651 124.867 121.223 -0.011 0.000 2.013 206 L HA -0.171 4.168 4.340 -0.001 0.000 0.239 206 L C 1.680 178.515 176.870 -0.058 0.000 1.100 206 L CA 2.772 57.590 54.840 -0.036 0.000 0.826 206 L CB -0.484 41.542 42.059 -0.055 0.000 0.921 206 L HN 0.978 nan 8.230 nan 0.000 0.445 207 G N -1.514 107.252 108.800 -0.056 0.000 2.545 207 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.211 207 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.211 207 G C -0.708 174.137 174.900 -0.091 0.000 1.167 207 G CA -0.040 45.029 45.100 -0.053 0.000 1.151 207 G HN 0.525 nan 8.290 nan 0.000 0.581 208 K N 0.854 121.175 120.400 -0.132 0.000 2.414 208 K HA 0.600 4.920 4.320 -0.001 0.000 0.272 208 K C 1.579 178.068 176.600 -0.184 0.000 0.993 208 K CA 0.732 56.936 56.287 -0.138 0.000 0.964 208 K CB 1.207 33.618 32.500 -0.148 0.000 0.925 208 K HN 1.567 nan 8.250 nan 0.000 0.487 209 A N 3.883 126.623 122.820 -0.133 0.000 1.971 209 A HA -0.172 4.147 4.320 -0.001 0.000 0.222 209 A C 1.424 178.891 177.584 -0.196 0.000 1.182 209 A CA 1.958 53.919 52.037 -0.127 0.000 0.649 209 A CB -1.455 17.500 19.000 -0.075 0.000 0.818 209 A HN 0.977 nan 8.150 nan 0.000 0.458 210 G N -3.212 105.435 108.800 -0.254 0.000 2.518 210 G HA2 0.263 4.222 3.960 -0.001 0.000 0.284 210 G HA3 0.263 4.222 3.960 -0.001 0.000 0.284 210 G C 0.657 175.072 174.900 -0.809 0.000 1.362 210 G CA 0.948 45.795 45.100 -0.421 0.000 1.065 210 G HN 0.918 nan 8.290 nan 0.000 0.561 211 R N -1.989 117.399 120.500 -1.854 0.000 1.619 211 R HA -0.311 4.029 4.340 -0.001 0.000 0.059 211 R C 2.344 178.377 176.300 -0.444 0.000 0.951 211 R CA 3.033 58.260 56.100 -1.455 0.000 1.904 211 R CB -1.876 27.858 30.300 -0.944 0.000 0.286 211 R HN 0.883 nan 8.270 nan 0.000 0.719 212 S N -0.100 115.420 115.700 -0.299 0.000 2.399 212 S HA -0.271 4.198 4.470 -0.001 0.000 0.235 212 S C 1.778 176.362 174.600 -0.026 0.000 1.063 212 S CA 1.942 60.079 58.200 -0.105 0.000 1.070 212 S CB -0.236 62.904 63.200 -0.100 0.000 0.904 212 S HN 0.435 nan 8.310 nan 0.000 0.456 213 R N 0.295 120.756 120.500 -0.065 0.000 2.064 213 R HA -0.024 4.315 4.340 -0.001 0.000 0.228 213 R C 2.040 178.484 176.300 0.239 0.000 1.144 213 R CA 1.523 57.671 56.100 0.080 0.000 0.932 213 R CB -1.566 28.792 30.300 0.097 0.000 0.833 213 R HN 0.560 nan 8.270 nan 0.000 0.429 214 W N 1.419 122.769 121.300 0.083 0.000 2.256 214 W HA -0.198 4.462 4.660 -0.001 0.000 0.311 214 W C 1.266 177.857 176.519 0.120 0.000 1.258 214 W CA 0.652 58.062 57.345 0.108 0.000 1.269 214 W CB -1.183 28.339 29.460 0.103 0.000 1.134 214 W HN 0.051 nan 8.180 nan 0.000 0.518 215 L N 1.071 122.495 121.223 0.335 0.000 2.672 215 L HA 0.241 4.581 4.340 -0.001 0.000 0.238 215 L C 1.770 178.748 176.870 0.181 0.000 1.392 215 L CA 0.270 55.251 54.840 0.236 0.000 1.238 215 L CB -1.147 41.022 42.059 0.182 0.000 1.548 215 L HN 0.178 nan 8.230 nan 0.000 0.423 216 G N 0.823 109.734 108.800 0.185 0.000 2.397 216 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.312 216 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.312 216 G C 0.634 175.611 174.900 0.128 0.000 0.970 216 G CA 0.468 45.655 45.100 0.144 0.000 0.770 216 G HN 0.548 nan 8.290 nan 0.000 0.513 217 R N 0.235 120.810 120.500 0.124 0.000 2.198 217 R HA 0.340 4.680 4.340 -0.001 0.000 0.339 217 R C 0.571 176.934 176.300 0.105 0.000 1.020 217 R CA -0.853 55.312 56.100 0.108 0.000 0.864 217 R CB 0.824 31.174 30.300 0.084 0.000 1.105 217 R HN 0.075 nan 8.270 nan 0.000 0.463 218 R N 2.820 123.402 120.500 0.137 0.000 2.649 218 R HA 0.289 4.629 4.340 -0.001 0.000 0.270 218 R C -1.837 174.526 176.300 0.106 0.000 1.105 218 R CA -1.741 54.451 56.100 0.154 0.000 1.193 218 R CB 0.041 30.487 30.300 0.243 0.000 1.120 218 R HN 0.486 nan 8.270 nan 0.000 0.561 219 P HA 0.060 nan 4.420 nan 0.000 0.272 219 P C -0.956 176.279 177.300 -0.109 0.000 1.240 219 P CA 0.140 63.252 63.100 0.021 0.000 0.791 219 P CB 0.671 32.405 31.700 0.056 0.000 0.978 220 H N 0.038 118.868 119.070 -0.400 0.000 2.970 220 H HA 0.354 4.909 4.556 -0.001 0.000 0.315 220 H C -0.519 174.567 175.328 -0.403 0.000 0.992 220 H CA -1.081 54.440 56.048 -0.878 0.000 1.363 220 H CB 1.434 30.663 29.762 -0.889 0.000 1.532 220 H HN 0.245 nan 8.280 nan 0.000 0.514 221 V N 5.575 125.537 119.914 0.079 0.000 2.637 221 V HA 0.205 4.325 4.120 -0.001 0.000 0.296 221 V C 0.179 176.279 176.094 0.010 0.000 1.046 221 V CA -0.287 62.057 62.300 0.074 0.000 1.066 221 V CB 0.537 32.453 31.823 0.155 0.000 0.968 221 V HN 0.829 nan 8.190 nan 0.000 0.483 222 R N 5.909 126.342 120.500 -0.112 0.000 2.878 222 R HA 0.284 4.623 4.340 -0.001 0.000 0.239 222 R C 1.688 177.909 176.300 -0.131 0.000 1.515 222 R CA 0.452 56.448 56.100 -0.173 0.000 1.210 222 R CB -0.276 29.927 30.300 -0.162 0.000 1.209 222 R HN 1.139 nan 8.270 nan 0.000 0.610 223 G N 3.073 111.808 108.800 -0.109 0.000 3.376 223 G HA2 -0.494 3.465 3.960 -0.001 0.000 0.310 223 G HA3 -0.494 3.465 3.960 -0.001 0.000 0.310 223 G C 1.152 175.904 174.900 -0.247 0.000 1.137 223 G CA 1.168 46.125 45.100 -0.239 0.000 1.061 223 G HN 0.685 nan 8.290 nan 0.000 1.152 224 A N 0.537 123.184 122.820 -0.287 0.000 2.119 224 A HA 0.397 4.717 4.320 -0.001 0.000 0.199 224 A C 1.964 179.510 177.584 -0.064 0.000 1.406 224 A CA 1.944 53.917 52.037 -0.108 0.000 1.102 224 A CB -0.774 18.206 19.000 -0.033 0.000 0.723 224 A HN 1.707 nan 8.150 nan 0.000 0.549 225 A N -1.489 121.298 122.820 -0.054 0.000 2.551 225 A HA 0.572 4.892 4.320 -0.001 0.000 0.252 225 A C 0.661 178.238 177.584 -0.012 0.000 1.199 225 A CA -0.158 51.861 52.037 -0.030 0.000 0.972 225 A CB 0.110 19.093 19.000 -0.029 0.000 1.153 225 A HN 0.497 nan 8.150 nan 0.000 0.559 226 M N 0.204 119.801 119.600 -0.006 0.000 2.513 226 M HA 0.366 4.845 4.480 -0.001 0.000 0.291 226 M C -0.577 175.731 176.300 0.014 0.000 1.190 226 M CA -0.642 54.666 55.300 0.013 0.000 0.960 226 M CB 0.671 33.292 32.600 0.034 0.000 1.517 226 M HN 0.172 nan 8.290 nan 0.000 0.499 227 N N 0.140 118.848 118.700 0.013 0.000 2.466 227 N HA 0.343 5.083 4.740 -0.001 0.000 0.294 227 N C -2.185 173.334 175.510 0.015 0.000 1.129 227 N CA -1.336 51.720 53.050 0.010 0.000 0.931 227 N CB 0.402 38.891 38.487 0.003 0.000 1.193 227 N HN 0.250 nan 8.380 nan 0.000 0.500 228 P HA -0.351 nan 4.420 nan 0.000 0.236 228 P C 1.184 178.486 177.300 0.003 0.000 1.136 228 P CA 1.767 64.875 63.100 0.013 0.000 0.948 228 P CB 0.045 31.747 31.700 0.005 0.000 0.766 229 V N -3.161 116.749 119.914 -0.007 0.000 2.255 229 V HA -0.185 3.935 4.120 -0.001 0.000 0.243 229 V C 1.932 178.000 176.094 -0.043 0.000 1.038 229 V CA 2.214 64.499 62.300 -0.026 0.000 1.008 229 V CB -1.587 30.221 31.823 -0.025 0.000 0.645 229 V HN 0.009 nan 8.190 nan 0.000 0.449 230 D N -0.165 120.218 120.400 -0.028 0.000 2.154 230 D HA -0.186 4.454 4.640 -0.001 0.000 0.190 230 D C 0.968 177.239 176.300 -0.048 0.000 1.003 230 D CA 2.297 56.275 54.000 -0.037 0.000 0.849 230 D CB -0.213 40.588 40.800 0.002 0.000 0.942 230 D HN 0.641 nan 8.370 nan 0.000 0.446 231 H N -1.798 117.210 119.070 -0.103 0.000 2.930 231 H HA 0.193 4.748 4.556 -0.001 0.000 0.371 231 H C -2.147 173.144 175.328 -0.063 0.000 1.169 231 H CA -1.538 54.434 56.048 -0.127 0.000 1.157 231 H CB 2.552 32.242 29.762 -0.120 0.000 1.789 231 H HN -0.297 nan 8.280 nan 0.000 0.547 232 P HA 0.009 nan 4.420 nan 0.000 0.237 232 P C -0.049 177.447 177.300 0.327 0.000 1.178 232 P CA 0.730 63.931 63.100 0.168 0.000 0.766 232 P CB -0.036 31.701 31.700 0.063 0.000 0.876 233 H N 0.132 119.387 119.070 0.309 0.000 2.646 233 H HA 0.206 4.761 4.556 -0.001 0.000 0.325 233 H C 1.051 176.351 175.328 -0.046 0.000 1.075 233 H CA -0.749 55.297 56.048 -0.005 0.000 1.421 233 H CB 0.522 30.085 29.762 -0.332 0.000 1.461 233 H HN 0.040 nan 8.280 nan 0.000 0.525 234 G N 3.330 112.112 108.800 -0.030 0.000 2.020 234 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.237 234 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.237 234 G C 1.160 176.052 174.900 -0.013 0.000 0.652 234 G CA 0.593 45.666 45.100 -0.046 0.000 1.014 234 G HN 0.892 nan 8.290 nan 0.000 0.383 235 G N 1.638 110.444 108.800 0.009 0.000 2.414 235 G HA2 0.260 4.220 3.960 -0.001 0.000 0.215 235 G HA3 0.260 4.220 3.960 -0.001 0.000 0.215 235 G C 1.390 176.288 174.900 -0.004 0.000 1.188 235 G CA 0.731 45.836 45.100 0.009 0.000 0.783 235 G HN 1.246 nan 8.290 nan 0.000 0.537 236 G N -0.303 108.493 108.800 -0.007 0.000 2.583 236 G HA2 0.376 4.336 3.960 -0.001 0.000 0.230 236 G HA3 0.376 4.336 3.960 -0.001 0.000 0.230 236 G C -0.164 174.726 174.900 -0.015 0.000 1.249 236 G CA 0.108 45.202 45.100 -0.011 0.000 0.857 236 G HN 0.356 nan 8.290 nan 0.000 0.569 237 E N -1.083 119.108 120.200 -0.014 0.000 2.442 237 E HA 0.604 4.953 4.350 -0.001 0.000 0.271 237 E C -0.018 176.573 176.600 -0.016 0.000 1.002 237 E CA -0.215 56.175 56.400 -0.017 0.000 0.864 237 E CB 2.021 31.712 29.700 -0.015 0.000 1.573 237 E HN 1.384 nan 8.360 nan 0.000 0.456 238 G N 1.568 110.358 108.800 -0.017 0.000 2.678 238 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.175 238 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.175 238 G C -0.434 174.454 174.900 -0.020 0.000 1.078 238 G CA -0.364 44.726 45.100 -0.016 0.000 0.864 238 G HN 0.304 nan 8.290 nan 0.000 0.521 239 R N -2.029 118.458 120.500 -0.022 0.000 1.430 239 R HA -0.002 4.338 4.340 -0.001 0.000 0.404 239 R C 0.502 176.782 176.300 -0.033 0.000 1.314 239 R CA 1.223 57.307 56.100 -0.028 0.000 1.171 239 R CB -1.354 28.931 30.300 -0.026 0.000 3.410 239 R HN 2.049 nan 8.270 nan 0.000 0.488 240 A N 5.578 128.374 122.820 -0.040 0.000 2.256 240 A HA 0.841 5.161 4.320 -0.001 0.000 0.318 240 A C -1.483 176.064 177.584 -0.062 0.000 1.103 240 A CA -0.590 51.416 52.037 -0.050 0.000 0.860 240 A CB 0.876 19.841 19.000 -0.057 0.000 1.182 240 A HN 0.575 nan 8.150 nan 0.000 0.501 241 P HA 0.391 nan 4.420 nan 0.000 0.328 241 P C 0.134 177.363 177.300 -0.119 0.000 1.741 241 P CA -0.382 62.670 63.100 -0.080 0.000 1.414 241 P CB 0.647 32.311 31.700 -0.059 0.000 1.869 242 R N -0.234 120.166 120.500 -0.166 0.000 3.957 242 R HA -0.196 4.143 4.340 -0.001 0.000 0.247 242 R C 1.073 177.261 176.300 -0.186 0.000 0.383 242 R CA 2.166 58.096 56.100 -0.284 0.000 0.955 242 R CB -2.114 27.967 30.300 -0.364 0.000 0.946 242 R HN 0.399 nan 8.270 nan 0.000 0.580 243 G N 0.670 109.376 108.800 -0.157 0.000 3.288 243 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.219 243 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.219 243 G C -0.449 174.406 174.900 -0.075 0.000 0.944 243 G CA 0.504 45.550 45.100 -0.091 0.000 0.854 243 G HN 0.605 nan 8.290 nan 0.000 0.632 244 R N -0.048 120.391 120.500 -0.102 0.000 1.041 244 R HA -0.100 4.240 4.340 -0.001 0.000 0.426 244 R C -3.051 173.237 176.300 -0.019 0.000 1.363 244 R CA 0.842 56.908 56.100 -0.055 0.000 1.277 244 R CB -1.148 29.134 30.300 -0.030 0.000 3.597 244 R HN 0.312 nan 8.270 nan 0.000 0.505 245 P HA 0.405 nan 4.420 nan 0.000 0.301 245 P C -2.694 174.640 177.300 0.057 0.000 1.350 245 P CA -2.035 61.077 63.100 0.020 0.000 0.941 245 P CB 1.505 33.229 31.700 0.040 0.000 1.128 246 P HA 0.103 nan 4.420 nan 0.000 0.252 246 P C -0.701 176.753 177.300 0.256 0.000 1.136 246 P CA 1.278 64.480 63.100 0.170 0.000 0.778 246 P CB -0.411 31.357 31.700 0.113 0.000 0.722 247 A N 2.904 125.994 122.820 0.450 0.000 2.572 247 A HA 0.641 4.961 4.320 -0.001 0.000 0.295 247 A C 0.014 177.525 177.584 -0.122 0.000 1.072 247 A CA -0.493 51.616 52.037 0.119 0.000 0.691 247 A CB 1.121 20.176 19.000 0.091 0.000 1.291 247 A HN 0.427 nan 8.150 nan 0.000 0.404 248 S N 1.194 116.637 115.700 -0.427 0.000 2.584 248 S HA 0.348 4.818 4.470 -0.001 0.000 0.270 248 S C -1.814 172.399 174.600 -0.645 0.000 1.346 248 S CA -0.374 57.465 58.200 -0.602 0.000 1.018 248 S CB 0.325 62.685 63.200 -1.400 0.000 0.899 248 S HN 0.383 nan 8.310 nan 0.000 0.542 249 P HA -0.122 nan 4.420 nan 0.000 0.218 249 P C 0.820 177.515 177.300 -1.009 0.000 1.147 249 P CA 1.558 63.809 63.100 -1.415 0.000 0.827 249 P CB -0.017 30.841 31.700 -1.404 0.000 0.778 250 W N -2.406 118.579 121.300 -0.524 0.000 2.704 250 W HA 0.287 4.947 4.660 -0.001 0.000 0.266 250 W C 1.622 177.988 176.519 -0.255 0.000 1.266 250 W CA 1.034 58.209 57.345 -0.284 0.000 1.377 250 W CB -0.130 29.319 29.460 -0.019 0.000 1.082 250 W HN 0.130 nan 8.180 nan 0.000 0.608 251 G N -0.466 108.207 108.800 -0.212 0.000 3.465 251 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.196 251 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.196 251 G C -0.016 174.866 174.900 -0.031 0.000 1.170 251 G CA -0.326 44.727 45.100 -0.078 0.000 0.887 251 G HN 0.088 nan 8.290 nan 0.000 0.444 252 W N 3.220 124.591 121.300 0.118 0.000 2.343 252 W HA 0.498 5.157 4.660 -0.001 0.000 0.337 252 W C 0.243 176.822 176.519 0.101 0.000 1.320 252 W CA -0.380 57.017 57.345 0.087 0.000 1.290 252 W CB -0.338 29.157 29.460 0.059 0.000 1.206 252 W HN 0.374 nan 8.180 nan 0.000 0.565 253 Q N 1.353 121.319 119.800 0.277 0.000 2.428 253 Q HA -0.008 4.331 4.340 -0.001 0.000 0.276 253 Q C 0.870 177.045 176.000 0.291 0.000 1.059 253 Q CA 0.771 56.694 55.803 0.199 0.000 0.923 253 Q CB 0.571 29.407 28.738 0.164 0.000 1.283 253 Q HN 0.591 nan 8.270 nan 0.000 0.447 254 T N -0.334 114.344 114.554 0.207 0.000 3.170 254 T HA 0.122 4.471 4.350 -0.001 0.000 0.288 254 T C 0.451 175.263 174.700 0.188 0.000 0.992 254 T CA -0.286 61.968 62.100 0.256 0.000 0.909 254 T CB 0.249 69.222 68.868 0.174 0.000 1.133 254 T HN 0.504 nan 8.240 nan 0.000 0.530 255 K N -0.461 120.027 120.400 0.145 0.000 2.374 255 K HA 0.573 4.892 4.320 -0.001 0.000 0.196 255 K C 1.419 178.074 176.600 0.091 0.000 1.023 255 K CA 0.835 57.186 56.287 0.107 0.000 1.103 255 K CB 0.228 32.778 32.500 0.084 0.000 0.848 255 K HN 0.210 nan 8.250 nan 0.000 0.528 256 G N 0.218 109.078 108.800 0.100 0.000 4.094 256 G HA2 0.007 3.967 3.960 -0.001 0.000 0.177 256 G HA3 0.007 3.967 3.960 -0.001 0.000 0.177 256 G C -0.585 174.359 174.900 0.073 0.000 1.135 256 G CA -0.308 44.837 45.100 0.075 0.000 0.922 256 G HN 0.177 nan 8.290 nan 0.000 0.533 257 L N 2.641 123.917 121.223 0.089 0.000 2.747 257 L HA 0.128 4.468 4.340 -0.001 0.000 0.286 257 L C 0.083 176.984 176.870 0.051 0.000 1.216 257 L CA 0.293 55.179 54.840 0.078 0.000 0.930 257 L CB 0.277 42.404 42.059 0.114 0.000 1.216 257 L HN 0.082 nan 8.230 nan 0.000 0.486 258 K N 3.785 124.199 120.400 0.024 0.000 2.298 258 K HA 0.072 4.392 4.320 -0.001 0.000 0.280 258 K C 0.615 177.195 176.600 -0.033 0.000 1.032 258 K CA -0.076 56.210 56.287 -0.002 0.000 0.958 258 K CB 1.481 33.979 32.500 -0.004 0.000 0.978 258 K HN 0.667 nan 8.250 nan 0.000 0.472 259 T N 1.863 116.378 114.554 -0.066 0.000 3.034 259 T HA -0.004 4.346 4.350 -0.001 0.000 0.248 259 T C 0.507 175.145 174.700 -0.104 0.000 1.040 259 T CA 0.046 62.075 62.100 -0.118 0.000 1.107 259 T CB 0.172 68.918 68.868 -0.204 0.000 0.932 259 T HN 0.527 nan 8.240 nan 0.000 0.474 260 R N 2.937 123.389 120.500 -0.079 0.000 2.474 260 R HA -0.057 4.282 4.340 -0.001 0.000 0.290 260 R C 0.147 176.407 176.300 -0.066 0.000 0.918 260 R CA 0.307 56.365 56.100 -0.070 0.000 1.130 260 R CB 0.274 30.544 30.300 -0.050 0.000 0.881 260 R HN 0.373 nan 8.270 nan 0.000 0.416 261 K N 4.131 124.488 120.400 -0.071 0.000 2.401 261 K HA -0.046 4.274 4.320 -0.001 0.000 0.278 261 K C 0.586 177.157 176.600 -0.048 0.000 1.018 261 K CA -0.609 55.640 56.287 -0.063 0.000 0.981 261 K CB 0.889 33.349 32.500 -0.067 0.000 0.933 261 K HN 0.516 nan 8.250 nan 0.000 0.477 262 R N 2.468 122.944 120.500 -0.040 0.000 2.441 262 R HA -0.190 4.150 4.340 -0.001 0.000 0.164 262 R C 1.169 177.452 176.300 -0.029 0.000 0.734 262 R CA 2.294 58.377 56.100 -0.029 0.000 1.129 262 R CB -0.514 29.772 30.300 -0.024 0.000 0.574 262 R HN 0.874 nan 8.270 nan 0.000 0.555 263 R N 1.430 121.914 120.500 -0.026 0.000 2.495 263 R HA -0.155 4.185 4.340 -0.001 0.000 0.229 263 R C 0.363 176.643 176.300 -0.033 0.000 1.179 263 R CA 0.669 56.754 56.100 -0.025 0.000 1.105 263 R CB -0.959 29.327 30.300 -0.022 0.000 0.809 263 R HN 0.273 nan 8.270 nan 0.000 0.495 264 K N 2.377 122.752 120.400 -0.041 0.000 2.550 264 K HA -0.068 4.252 4.320 -0.001 0.000 0.280 264 K C -1.317 175.244 176.600 -0.064 0.000 0.987 264 K CA -0.758 55.496 56.287 -0.055 0.000 1.048 264 K CB 0.702 33.166 32.500 -0.060 0.000 0.879 264 K HN -0.145 nan 8.250 nan 0.000 0.491 265 P HA -0.081 nan 4.420 nan 0.000 0.206 265 P C -0.218 176.970 177.300 -0.186 0.000 1.212 265 P CA 0.578 63.608 63.100 -0.117 0.000 0.919 265 P CB -0.215 31.411 31.700 -0.124 0.000 0.755 266 S N 0.774 116.328 115.700 -0.244 0.000 3.052 266 S HA 0.105 4.575 4.470 -0.001 0.000 0.346 266 S C 0.372 174.858 174.600 -0.191 0.000 0.885 266 S CA 0.384 58.390 58.200 -0.322 0.000 2.087 266 S CB -1.339 61.728 63.200 -0.222 0.000 1.245 266 S HN 0.279 nan 8.310 nan 0.000 0.677 267 S N 1.053 116.659 115.700 -0.156 0.000 2.755 267 S HA 0.558 5.028 4.470 -0.001 0.000 0.286 267 S C 0.406 175.109 174.600 0.171 0.000 1.207 267 S CA -1.409 56.794 58.200 0.004 0.000 0.892 267 S CB 0.734 63.930 63.200 -0.006 0.000 1.240 267 S HN 0.537 nan 8.310 nan 0.000 0.525 268 R N -0.902 119.694 120.500 0.160 0.000 4.024 268 R HA -0.207 4.132 4.340 -0.001 0.000 0.372 268 R C -0.327 176.144 176.300 0.286 0.000 1.192 268 R CA 1.732 57.953 56.100 0.201 0.000 1.183 268 R CB -1.518 28.923 30.300 0.235 0.000 1.672 268 R HN 0.455 nan 8.270 nan 0.000 0.571 269 F N -0.182 119.716 119.950 -0.087 0.000 2.688 269 F HA 0.344 4.870 4.527 -0.001 0.000 0.310 269 F C 0.243 175.975 175.800 -0.115 0.000 1.098 269 F CA -0.814 57.096 58.000 -0.150 0.000 1.228 269 F CB 0.703 39.583 39.000 -0.200 0.000 1.042 269 F HN -0.073 nan 8.300 nan 0.000 0.557 270 I N -1.364 119.265 120.570 0.098 0.000 2.969 270 I HA 0.694 4.864 4.170 -0.001 0.000 0.307 270 I C -1.164 174.964 176.117 0.019 0.000 1.149 270 I CA -2.180 59.144 61.300 0.040 0.000 1.008 270 I CB 1.921 39.941 38.000 0.035 0.000 1.232 270 I HN -0.128 nan 8.210 nan 0.000 0.435 271 I N 3.126 123.700 120.570 0.007 0.000 2.590 271 I HA 0.800 4.969 4.170 -0.001 0.000 0.283 271 I C 0.254 176.372 176.117 0.002 0.000 1.154 271 I CA -0.393 60.908 61.300 0.003 0.000 1.067 271 I CB 1.061 39.059 38.000 -0.003 0.000 1.243 271 I HN 1.207 nan 8.210 nan 0.000 0.451 272 A N 3.188 126.010 122.820 0.003 0.000 5.197 272 A HA 0.347 4.667 4.320 -0.001 0.000 0.455 272 A C 0.347 177.933 177.584 0.003 0.000 1.860 272 A CA 1.245 53.284 52.037 0.003 0.000 1.705 272 A CB -0.726 18.276 19.000 0.003 0.000 1.857 272 A HN 2.297 nan 8.150 nan 0.000 0.554 273 R N 0.000 120.502 120.500 0.004 0.000 2.786 273 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535