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 1bye_1_B DATA FIRST_RESID 1 DATA SEQUENCE APMKLYGAVM SWNLTRCATA LEEAGSDYEI VPINFATAEH KSPEHLVRNP DATA SEQUENCE FGQVPALQDG DLYLFESRAI CKYAARKNKP ELLREGNLEE AAMVDVWIEV DATA SEQUENCE EANQYTAALN PILFQVLISP MLGGTTDQKV VDENLEKLKK VLEVYEARLT DATA SEQUENCE KCKYLAGDFL SLADLNHVSV TLCLFATPYA SVLDAYPHVK AWWSGLMERP DATA SEQUENCE SVQKVAALMK PSA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.612 177.584 0.047 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 P HA 0.450 nan 4.420 nan 0.000 0.273 2 P C 0.149 177.492 177.300 0.072 0.000 1.258 2 P CA -0.099 63.038 63.100 0.063 0.000 0.802 2 P CB 0.291 32.019 31.700 0.048 0.000 1.040 3 M N 0.305 119.965 119.600 0.099 0.000 2.233 3 M HA 0.187 4.664 4.480 -0.005 0.000 0.355 3 M C -0.169 176.170 176.300 0.065 0.000 1.191 3 M CA -0.250 55.111 55.300 0.101 0.000 1.101 3 M CB 0.933 33.613 32.600 0.134 0.000 1.592 3 M HN 0.048 nan 8.290 nan 0.000 0.461 4 K N 3.572 123.974 120.400 0.003 0.000 2.231 4 K HA 0.265 4.582 4.320 -0.005 0.000 0.275 4 K C -0.783 175.659 176.600 -0.263 0.000 1.105 4 K CA -0.367 55.780 56.287 -0.234 0.000 0.931 4 K CB -0.015 32.215 32.500 -0.451 0.000 1.296 4 K HN 0.389 nan 8.250 nan 0.000 0.446 5 L N 4.839 126.021 121.223 -0.068 0.000 2.694 5 L HA 0.016 4.354 4.340 -0.005 0.000 0.287 5 L C -0.837 175.997 176.870 -0.060 0.000 1.249 5 L CA 0.282 55.133 54.840 0.019 0.000 1.177 5 L CB -1.652 40.526 42.059 0.198 0.000 1.435 5 L HN 0.447 nan 8.230 nan 0.000 0.440 6 Y N 2.407 122.809 120.300 0.170 0.000 2.459 6 Y HA 0.408 4.955 4.550 -0.005 0.000 0.349 6 Y C 1.487 177.478 175.900 0.151 0.000 1.266 6 Y CA 0.880 59.078 58.100 0.163 0.000 1.483 6 Y CB 0.080 38.686 38.460 0.244 0.000 1.362 6 Y HN 0.761 nan 8.280 nan 0.000 0.628 7 G N -0.325 108.642 108.800 0.277 0.000 2.781 7 G HA2 0.166 4.123 3.960 -0.005 0.000 0.683 7 G HA3 0.166 4.123 3.960 -0.005 0.000 0.683 7 G C -0.636 174.345 174.900 0.135 0.000 1.390 7 G CA -0.909 44.321 45.100 0.217 0.000 0.850 7 G HN 1.079 nan 8.290 nan 0.000 0.557 8 A N -0.786 122.088 122.820 0.089 0.000 2.425 8 A HA 0.607 4.925 4.320 -0.005 0.000 0.242 8 A C 1.558 179.151 177.584 0.015 0.000 1.077 8 A CA 0.555 52.605 52.037 0.023 0.000 0.781 8 A CB 0.759 19.718 19.000 -0.068 0.000 1.020 8 A HN 1.937 nan 8.150 nan 0.000 0.494 9 V N 1.846 121.771 119.914 0.018 0.000 3.649 9 V HA -0.138 3.979 4.120 -0.005 0.000 0.275 9 V C 1.914 178.025 176.094 0.028 0.000 1.281 9 V CA 1.412 63.736 62.300 0.040 0.000 1.143 9 V CB -1.615 30.237 31.823 0.047 0.000 0.892 9 V HN 0.963 nan 8.190 nan 0.000 0.441 10 M N 0.438 120.030 119.600 -0.013 0.000 2.099 10 M HA 0.020 4.497 4.480 -0.005 0.000 0.262 10 M C 1.186 177.456 176.300 -0.050 0.000 1.067 10 M CA 1.232 56.516 55.300 -0.027 0.000 1.124 10 M CB -0.889 31.666 32.600 -0.074 0.000 1.353 10 M HN 0.230 nan 8.290 nan 0.000 0.410 11 S N 1.394 117.015 115.700 -0.131 0.000 2.533 11 S HA 0.048 4.515 4.470 -0.005 0.000 0.282 11 S C 0.373 174.911 174.600 -0.103 0.000 1.304 11 S CA -0.459 57.578 58.200 -0.271 0.000 1.063 11 S CB 0.146 63.179 63.200 -0.277 0.000 0.881 11 S HN 0.665 nan 8.310 nan 0.000 0.493 12 W N 3.444 124.773 121.300 0.049 0.000 2.402 12 W HA -0.050 4.607 4.660 -0.005 0.000 0.286 12 W C 1.018 177.581 176.519 0.073 0.000 1.221 12 W CA 0.677 58.059 57.345 0.061 0.000 1.257 12 W CB -1.324 28.164 29.460 0.045 0.000 1.120 12 W HN 0.500 nan 8.180 nan 0.000 0.551 13 N N 1.719 120.496 118.700 0.129 0.000 2.036 13 N HA -0.277 4.461 4.740 -0.005 0.000 0.199 13 N C 1.678 177.267 175.510 0.131 0.000 1.036 13 N CA 2.408 55.543 53.050 0.141 0.000 0.870 13 N CB -1.269 37.246 38.487 0.047 0.000 1.055 13 N HN 0.333 nan 8.380 nan 0.000 0.436 14 L N 0.750 122.025 121.223 0.087 0.000 2.072 14 L HA -0.062 4.275 4.340 -0.005 0.000 0.205 14 L C 1.582 178.525 176.870 0.121 0.000 1.079 14 L CA 1.252 56.155 54.840 0.105 0.000 0.752 14 L CB -0.568 41.541 42.059 0.083 0.000 0.906 14 L HN 0.202 nan 8.230 nan 0.000 0.436 15 T N -1.672 112.963 114.554 0.135 0.000 3.163 15 T HA -0.086 4.261 4.350 -0.005 0.000 0.260 15 T C 1.749 176.549 174.700 0.166 0.000 1.156 15 T CA 0.390 62.582 62.100 0.153 0.000 1.072 15 T CB -0.237 68.732 68.868 0.169 0.000 0.937 15 T HN 0.259 nan 8.240 nan 0.000 0.528 16 R N 0.461 121.067 120.500 0.176 0.000 2.055 16 R HA -0.029 4.308 4.340 -0.005 0.000 0.228 16 R C 2.479 178.844 176.300 0.107 0.000 1.143 16 R CA 1.577 57.774 56.100 0.160 0.000 0.945 16 R CB -0.632 29.778 30.300 0.182 0.000 0.841 16 R HN 0.445 nan 8.270 nan 0.000 0.429 17 C N 0.251 119.608 119.300 0.094 0.000 2.393 17 C HA -0.120 4.337 4.460 -0.005 0.000 0.276 17 C C 2.841 177.806 174.990 -0.041 0.000 1.215 17 C CA 0.775 59.820 59.018 0.045 0.000 1.743 17 C CB -1.370 26.405 27.740 0.059 0.000 2.044 17 C HN 0.643 nan 8.230 nan 0.000 0.464 18 A N 1.415 124.208 122.820 -0.045 0.000 1.969 18 A HA -0.129 4.189 4.320 -0.005 0.000 0.218 18 A C 2.192 179.689 177.584 -0.146 0.000 1.169 18 A CA 2.267 54.179 52.037 -0.209 0.000 0.635 18 A CB -1.183 17.837 19.000 0.033 0.000 0.810 18 A HN 0.690 nan 8.150 nan 0.000 0.445 19 T N -0.405 114.143 114.554 -0.009 0.000 2.897 19 T HA -0.014 4.333 4.350 -0.005 0.000 0.271 19 T C 1.851 176.545 174.700 -0.009 0.000 1.084 19 T CA 1.407 63.516 62.100 0.016 0.000 1.123 19 T CB -0.390 68.523 68.868 0.074 0.000 0.865 19 T HN 0.560 nan 8.240 nan 0.000 0.496 20 A N 1.854 124.656 122.820 -0.030 0.000 1.844 20 A HA 0.247 4.565 4.320 -0.005 0.000 0.212 20 A C 2.249 179.792 177.584 -0.069 0.000 1.221 20 A CA 0.821 52.846 52.037 -0.019 0.000 0.607 20 A CB -0.769 18.238 19.000 0.010 0.000 0.878 20 A HN 0.429 nan 8.150 nan 0.000 0.451 21 L N -0.365 120.751 121.223 -0.179 0.000 2.083 21 L HA -0.155 4.182 4.340 -0.005 0.000 0.209 21 L C 2.452 179.212 176.870 -0.183 0.000 1.083 21 L CA 1.996 56.690 54.840 -0.243 0.000 0.752 21 L CB -0.594 41.133 42.059 -0.554 0.000 0.899 21 L HN 0.528 nan 8.230 nan 0.000 0.433 22 E N 0.208 120.293 120.200 -0.191 0.000 2.072 22 E HA -0.234 4.114 4.350 -0.005 0.000 0.190 22 E C 2.095 178.711 176.600 0.028 0.000 0.982 22 E CA 0.866 57.283 56.400 0.028 0.000 0.803 22 E CB 0.088 29.864 29.700 0.127 0.000 0.755 22 E HN 0.413 nan 8.360 nan 0.000 0.453 23 E N 0.482 120.682 120.200 0.000 0.000 2.028 23 E HA -0.140 4.207 4.350 -0.005 0.000 0.191 23 E C 1.869 178.477 176.600 0.014 0.000 0.988 23 E CA 1.610 58.016 56.400 0.011 0.000 0.799 23 E CB -0.646 29.060 29.700 0.009 0.000 0.755 23 E HN 0.292 nan 8.360 nan 0.000 0.447 24 A N 0.198 123.021 122.820 0.006 0.000 1.944 24 A HA -0.232 4.085 4.320 -0.005 0.000 0.222 24 A C 2.167 179.766 177.584 0.025 0.000 1.237 24 A CA 2.701 54.746 52.037 0.012 0.000 0.668 24 A CB -1.662 17.343 19.000 0.007 0.000 0.830 24 A HN 0.991 nan 8.150 nan 0.000 0.471 25 G N -1.646 107.177 108.800 0.039 0.000 2.176 25 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.252 25 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.252 25 G C 0.405 175.351 174.900 0.077 0.000 1.024 25 G CA 0.797 45.933 45.100 0.060 0.000 0.755 25 G HN 1.212 nan 8.290 nan 0.000 0.507 26 S N -0.274 115.475 115.700 0.081 0.000 2.641 26 S HA 0.336 4.803 4.470 -0.005 0.000 0.251 26 S C 0.184 174.882 174.600 0.163 0.000 1.332 26 S CA -0.154 58.112 58.200 0.109 0.000 0.968 26 S CB 0.719 63.986 63.200 0.111 0.000 0.987 26 S HN 0.309 nan 8.310 nan 0.000 0.587 27 D N 1.629 122.126 120.400 0.163 0.000 2.443 27 D HA 0.347 4.984 4.640 -0.005 0.000 0.221 27 D C -1.154 175.284 176.300 0.230 0.000 1.097 27 D CA -0.068 54.033 54.000 0.167 0.000 0.865 27 D CB 0.751 41.612 40.800 0.102 0.000 1.034 27 D HN 0.557 nan 8.370 nan 0.000 0.511 28 Y N 0.020 120.337 120.300 0.027 0.000 2.338 28 Y HA 0.404 4.951 4.550 -0.004 0.000 0.333 28 Y C -0.544 175.354 175.900 -0.005 0.000 0.968 28 Y CA -1.562 56.547 58.100 0.014 0.000 1.123 28 Y CB 0.804 39.280 38.460 0.025 0.000 1.165 28 Y HN 0.137 nan 8.280 nan 0.000 0.452 29 E N 4.981 125.130 120.200 -0.084 0.000 2.146 29 E HA 0.477 4.824 4.350 -0.005 0.000 0.282 29 E C -1.121 175.406 176.600 -0.123 0.000 0.989 29 E CA -0.675 55.627 56.400 -0.163 0.000 0.799 29 E CB 1.272 30.909 29.700 -0.104 0.000 1.088 29 E HN 0.754 nan 8.360 nan 0.000 0.397 30 I N 3.802 124.299 120.570 -0.120 0.000 2.517 30 I HA 0.002 4.170 4.170 -0.005 0.000 0.285 30 I C -0.443 175.611 176.117 -0.106 0.000 1.106 30 I CA -0.431 60.832 61.300 -0.061 0.000 1.402 30 I CB 0.822 38.825 38.000 0.005 0.000 1.399 30 I HN 0.466 nan 8.210 nan 0.000 0.535 31 V N 9.620 129.419 119.914 -0.192 0.000 2.318 31 V HA 0.252 4.370 4.120 -0.005 0.000 0.271 31 V C -1.940 174.175 176.094 0.035 0.000 1.030 31 V CA -1.708 60.533 62.300 -0.098 0.000 0.844 31 V CB 0.856 32.586 31.823 -0.155 0.000 1.015 31 V HN 0.584 nan 8.190 nan 0.000 0.460 32 P HA 0.294 nan 4.420 nan 0.000 0.272 32 P C -0.750 176.602 177.300 0.086 0.000 1.223 32 P CA -0.068 63.076 63.100 0.073 0.000 0.784 32 P CB 0.844 32.572 31.700 0.047 0.000 0.923 33 I N 1.432 122.057 120.570 0.092 0.000 2.647 33 I HA 0.278 4.445 4.170 -0.005 0.000 0.295 33 I C 0.104 176.272 176.117 0.086 0.000 1.078 33 I CA -0.520 60.804 61.300 0.041 0.000 1.048 33 I CB 2.050 40.025 38.000 -0.041 0.000 1.239 33 I HN 0.362 nan 8.210 nan 0.000 0.421 34 N N 4.295 123.006 118.700 0.019 0.000 2.485 34 N HA 0.234 4.971 4.740 -0.005 0.000 0.243 34 N C 0.299 175.839 175.510 0.050 0.000 0.987 34 N CA -0.280 52.812 53.050 0.070 0.000 0.940 34 N CB 0.913 39.424 38.487 0.040 0.000 1.122 34 N HN 0.312 nan 8.380 nan 0.000 0.509 35 F N 2.635 122.524 119.950 -0.103 0.000 2.113 35 F HA -0.077 4.447 4.527 -0.005 0.000 0.297 35 F C 2.549 178.337 175.800 -0.020 0.000 1.103 35 F CA 1.157 59.044 58.000 -0.188 0.000 1.248 35 F CB -0.687 38.077 39.000 -0.394 0.000 0.999 35 F HN 0.600 nan 8.300 nan 0.000 0.475 36 A N 0.129 123.043 122.820 0.156 0.000 1.929 36 A HA -0.340 3.977 4.320 -0.005 0.000 0.221 36 A C 2.130 179.757 177.584 0.072 0.000 1.211 36 A CA 2.927 55.019 52.037 0.090 0.000 0.657 36 A CB -1.657 17.377 19.000 0.057 0.000 0.827 36 A HN 0.461 nan 8.150 nan 0.000 0.462 37 T N -3.660 110.929 114.554 0.059 0.000 3.129 37 T HA 0.479 4.826 4.350 -0.005 0.000 0.251 37 T C 0.795 175.506 174.700 0.019 0.000 1.117 37 T CA 0.958 63.075 62.100 0.029 0.000 1.034 37 T CB -0.320 68.554 68.868 0.009 0.000 0.968 37 T HN 1.939 nan 8.240 nan 0.000 0.526 38 A N 1.786 124.647 122.820 0.068 0.000 2.475 38 A HA -0.189 4.128 4.320 -0.005 0.000 0.295 38 A C 1.153 178.669 177.584 -0.113 0.000 1.457 38 A CA 1.053 53.111 52.037 0.037 0.000 0.734 38 A CB -2.191 16.783 19.000 -0.043 0.000 1.118 38 A HN 0.778 nan 8.150 nan 0.000 0.400 39 E N 0.868 121.039 120.200 -0.050 0.000 2.413 39 E HA -0.113 4.234 4.350 -0.005 0.000 0.203 39 E C 1.549 177.988 176.600 -0.268 0.000 0.957 39 E CA 0.323 56.634 56.400 -0.148 0.000 0.950 39 E CB -0.281 29.363 29.700 -0.094 0.000 0.957 39 E HN 1.153 nan 8.360 nan 0.000 0.497 40 H N 1.742 120.456 119.070 -0.594 0.000 2.509 40 H HA -0.168 4.385 4.556 -0.005 0.000 0.297 40 H C 0.705 175.858 175.328 -0.291 0.000 1.090 40 H CA 1.591 57.275 56.048 -0.607 0.000 1.168 40 H CB -0.272 28.807 29.762 -1.139 0.000 1.331 40 H HN 0.184 nan 8.280 nan 0.000 0.595 41 K N 0.377 120.419 120.400 -0.597 0.000 2.603 41 K HA 0.142 4.460 4.320 -0.005 0.000 0.195 41 K C -0.375 176.070 176.600 -0.260 0.000 1.213 41 K CA 0.208 56.208 56.287 -0.479 0.000 1.084 41 K CB 0.849 32.991 32.500 -0.597 0.000 0.981 41 K HN 0.242 nan 8.250 nan 0.000 0.577 42 S N 0.583 116.163 115.700 -0.200 0.000 2.601 42 S HA 0.235 4.702 4.470 -0.005 0.000 0.271 42 S C -1.965 172.563 174.600 -0.121 0.000 1.305 42 S CA -1.189 56.930 58.200 -0.135 0.000 1.022 42 S CB 0.932 64.067 63.200 -0.108 0.000 0.940 42 S HN -0.073 nan 8.310 nan 0.000 0.525 43 P HA -0.265 nan 4.420 nan 0.000 0.226 43 P C 1.018 178.253 177.300 -0.109 0.000 1.154 43 P CA 1.792 64.830 63.100 -0.103 0.000 0.918 43 P CB -0.079 31.574 31.700 -0.079 0.000 0.790 44 E N -3.048 117.098 120.200 -0.090 0.000 2.209 44 E HA -0.216 4.131 4.350 -0.005 0.000 0.196 44 E C 1.551 178.093 176.600 -0.097 0.000 0.993 44 E CA 1.039 57.386 56.400 -0.088 0.000 0.819 44 E CB -0.467 29.196 29.700 -0.061 0.000 0.745 44 E HN 0.439 nan 8.360 nan 0.000 0.477 45 H N -1.131 117.796 119.070 -0.238 0.000 2.672 45 H HA 0.217 4.771 4.556 -0.005 0.000 0.277 45 H C 0.222 175.365 175.328 -0.308 0.000 1.074 45 H CA -0.110 55.759 56.048 -0.299 0.000 1.173 45 H CB 0.420 30.025 29.762 -0.260 0.000 1.558 45 H HN -0.029 nan 8.280 nan 0.000 0.539 46 L N 1.209 122.287 121.223 -0.241 0.000 2.783 46 L HA 0.111 4.448 4.340 -0.005 0.000 0.236 46 L C 1.219 177.907 176.870 -0.303 0.000 1.225 46 L CA 0.215 54.885 54.840 -0.283 0.000 1.026 46 L CB 0.269 42.207 42.059 -0.202 0.000 1.314 46 L HN 0.319 nan 8.230 nan 0.000 0.489 47 V N -5.404 114.271 119.914 -0.397 0.000 3.604 47 V HA 0.265 4.382 4.120 -0.005 0.000 0.277 47 V C 1.769 177.455 176.094 -0.681 0.000 1.399 47 V CA 0.106 62.148 62.300 -0.430 0.000 1.034 47 V CB -0.025 31.531 31.823 -0.444 0.000 0.824 47 V HN 0.298 nan 8.190 nan 0.000 0.439 48 R N 1.188 121.218 120.500 -0.783 0.000 2.365 48 R HA 0.385 4.722 4.340 -0.005 0.000 0.223 48 R C 0.074 176.089 176.300 -0.476 0.000 0.899 48 R CA 0.286 55.905 56.100 -0.801 0.000 1.059 48 R CB 0.372 30.105 30.300 -0.945 0.000 1.086 48 R HN 0.523 nan 8.270 nan 0.000 0.522 49 N N -0.077 118.236 118.700 -0.644 0.000 4.101 49 N HA 0.020 4.757 4.740 -0.005 0.000 0.182 49 N C -2.754 172.260 175.510 -0.825 0.000 1.306 49 N CA -0.657 51.853 53.050 -0.900 0.000 0.883 49 N CB 1.316 39.436 38.487 -0.612 0.000 1.686 49 N HN -0.214 nan 8.380 nan 0.000 0.801 50 P HA 0.174 nan 4.420 nan 0.000 0.249 50 P C 0.964 177.869 177.300 -0.659 0.000 1.229 50 P CA 0.289 62.988 63.100 -0.668 0.000 0.788 50 P CB 0.015 31.362 31.700 -0.588 0.000 1.072 51 F N 0.523 120.245 119.950 -0.379 0.000 2.262 51 F HA 0.329 4.854 4.527 -0.003 0.000 0.292 51 F C 1.761 177.456 175.800 -0.175 0.000 1.081 51 F CA 1.299 59.168 58.000 -0.218 0.000 1.355 51 F CB -0.870 38.023 39.000 -0.179 0.000 1.069 51 F HN 0.023 nan 8.300 nan 0.000 0.506 52 G N 0.730 109.491 108.800 -0.065 0.000 2.462 52 G HA2 -0.050 3.907 3.960 -0.005 0.000 0.124 52 G HA3 -0.050 3.907 3.960 -0.005 0.000 0.124 52 G C -0.411 174.561 174.900 0.119 0.000 1.062 52 G CA -0.588 44.493 45.100 -0.032 0.000 0.764 52 G HN 0.308 nan 8.290 nan 0.000 0.485 53 Q N -1.228 118.645 119.800 0.122 0.000 2.873 53 Q HA 0.837 5.174 4.340 -0.005 0.000 0.297 53 Q C -0.094 176.111 176.000 0.342 0.000 1.064 53 Q CA -0.982 54.966 55.803 0.242 0.000 0.816 53 Q CB 2.732 31.587 28.738 0.196 0.000 1.481 53 Q HN 0.937 nan 8.270 nan 0.000 0.488 54 V N -2.784 117.340 119.914 0.350 0.000 3.040 54 V HA 0.680 4.797 4.120 -0.005 0.000 0.312 54 V C -2.780 173.453 176.094 0.233 0.000 1.115 54 V CA -2.329 60.170 62.300 0.331 0.000 0.998 54 V CB 1.424 33.452 31.823 0.343 0.000 1.042 54 V HN 0.572 nan 8.190 nan 0.000 0.433 55 P HA 0.620 nan 4.420 nan 0.000 0.274 55 P C -0.434 177.045 177.300 0.299 0.000 1.246 55 P CA -0.004 63.246 63.100 0.251 0.000 0.795 55 P CB 1.063 32.884 31.700 0.202 0.000 1.006 56 A N 0.919 123.959 122.820 0.368 0.000 2.347 56 A HA 0.787 5.104 4.320 -0.005 0.000 0.301 56 A C -1.316 176.497 177.584 0.382 0.000 1.163 56 A CA -0.516 51.739 52.037 0.362 0.000 0.860 56 A CB 0.780 19.960 19.000 0.301 0.000 1.367 56 A HN 0.471 nan 8.150 nan 0.000 0.461 57 L N 0.348 121.765 121.223 0.324 0.000 2.563 57 L HA 0.300 4.637 4.340 -0.005 0.000 0.259 57 L C -0.197 176.811 176.870 0.229 0.000 1.034 57 L CA 0.034 55.015 54.840 0.236 0.000 0.899 57 L CB 1.457 43.561 42.059 0.076 0.000 1.159 57 L HN 0.872 nan 8.230 nan 0.000 0.456 58 Q N 3.043 123.104 119.800 0.434 0.000 2.352 58 Q HA 0.178 4.515 4.340 -0.005 0.000 0.260 58 Q C -1.061 175.006 176.000 0.110 0.000 0.976 58 Q CA 0.261 56.279 55.803 0.358 0.000 0.881 58 Q CB 0.928 30.053 28.738 0.646 0.000 1.235 58 Q HN 0.595 nan 8.270 nan 0.000 0.419 59 D N 2.885 123.259 120.400 -0.043 0.000 2.319 59 D HA 0.273 4.910 4.640 -0.005 0.000 0.237 59 D C 0.356 176.626 176.300 -0.050 0.000 1.353 59 D CA 0.668 54.653 54.000 -0.025 0.000 0.992 59 D CB 0.457 41.232 40.800 -0.043 0.000 1.368 59 D HN 0.881 nan 8.370 nan 0.000 0.564 60 G N 5.038 113.826 108.800 -0.020 0.000 2.602 60 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.310 60 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.310 60 G C 0.431 175.252 174.900 -0.131 0.000 1.183 60 G CA 0.714 45.790 45.100 -0.040 0.000 0.979 60 G HN 0.545 nan 8.290 nan 0.000 0.545 61 D N 0.729 121.028 120.400 -0.168 0.000 2.388 61 D HA 0.424 5.062 4.640 -0.005 0.000 0.221 61 D C 0.365 176.400 176.300 -0.441 0.000 1.133 61 D CA -0.267 53.556 54.000 -0.294 0.000 0.831 61 D CB 0.379 41.085 40.800 -0.157 0.000 0.962 61 D HN 0.255 nan 8.370 nan 0.000 0.502 62 L N 1.511 122.508 121.223 -0.377 0.000 2.315 62 L HA 0.174 4.511 4.340 -0.005 0.000 0.283 62 L C -1.101 175.486 176.870 -0.472 0.000 1.089 62 L CA -0.324 54.316 54.840 -0.333 0.000 0.833 62 L CB -0.059 41.872 42.059 -0.213 0.000 1.170 62 L HN -0.009 nan 8.230 nan 0.000 0.442 63 Y N 5.814 126.096 120.300 -0.030 0.000 2.491 63 Y HA 0.414 4.962 4.550 -0.005 0.000 0.334 63 Y C -0.255 175.614 175.900 -0.051 0.000 0.969 63 Y CA -0.955 57.141 58.100 -0.007 0.000 1.241 63 Y CB 0.500 38.974 38.460 0.023 0.000 1.105 63 Y HN 0.311 nan 8.280 nan 0.000 0.503 64 L N 5.683 126.937 121.223 0.053 0.000 2.257 64 L HA 0.411 4.749 4.340 -0.005 0.000 0.290 64 L C -0.007 176.928 176.870 0.109 0.000 1.044 64 L CA -0.625 54.180 54.840 -0.060 0.000 0.810 64 L CB 0.091 42.061 42.059 -0.150 0.000 1.193 64 L HN 0.452 nan 8.230 nan 0.000 0.425 65 F N 0.354 120.342 119.950 0.062 0.000 2.364 65 F HA 0.580 5.104 4.527 -0.005 0.000 0.242 65 F C 0.673 176.532 175.800 0.100 0.000 0.885 65 F CA -1.542 56.509 58.000 0.085 0.000 1.095 65 F CB -0.404 38.647 39.000 0.084 0.000 2.077 65 F HN 0.325 nan 8.300 nan 0.000 0.628 66 E N 0.092 120.546 120.200 0.423 0.000 3.766 66 E HA -0.221 4.126 4.350 -0.005 0.000 0.394 66 E C 1.125 177.836 176.600 0.185 0.000 0.396 66 E CA 0.714 57.272 56.400 0.263 0.000 1.272 66 E CB 0.040 29.866 29.700 0.210 0.000 0.513 66 E HN 0.826 nan 8.360 nan 0.000 0.370 67 S N 3.608 119.412 115.700 0.174 0.000 2.368 67 S HA -0.314 4.154 4.470 -0.005 0.000 0.226 67 S C 1.543 176.225 174.600 0.137 0.000 1.044 67 S CA 2.063 60.357 58.200 0.156 0.000 1.062 67 S CB -0.003 63.294 63.200 0.163 0.000 0.931 67 S HN 0.548 nan 8.310 nan 0.000 0.440 68 R N 1.062 121.641 120.500 0.132 0.000 2.127 68 R HA 0.396 4.733 4.340 -0.005 0.000 0.217 68 R C 2.787 179.150 176.300 0.104 0.000 1.074 68 R CA 0.920 57.092 56.100 0.120 0.000 0.991 68 R CB -0.802 29.570 30.300 0.121 0.000 0.895 68 R HN 0.489 nan 8.270 nan 0.000 0.450 69 A N 1.566 124.440 122.820 0.091 0.000 1.892 69 A HA -0.195 4.122 4.320 -0.005 0.000 0.218 69 A C 2.178 179.814 177.584 0.087 0.000 1.188 69 A CA 1.508 53.587 52.037 0.070 0.000 0.631 69 A CB -0.607 18.407 19.000 0.024 0.000 0.822 69 A HN 0.230 nan 8.150 nan 0.000 0.447 70 I N -1.352 119.272 120.570 0.090 0.000 2.315 70 I HA -0.246 3.921 4.170 -0.005 0.000 0.248 70 I C 2.533 178.718 176.117 0.114 0.000 1.117 70 I CA 1.099 62.450 61.300 0.085 0.000 1.404 70 I CB -0.154 37.902 38.000 0.093 0.000 1.071 70 I HN 0.528 nan 8.210 nan 0.000 0.419 71 C N 0.871 120.236 119.300 0.108 0.000 2.456 71 C HA -0.071 4.386 4.460 -0.005 0.000 0.279 71 C C 2.622 177.675 174.990 0.105 0.000 1.427 71 C CA 0.575 59.653 59.018 0.099 0.000 1.778 71 C CB -0.952 26.850 27.740 0.103 0.000 1.842 71 C HN 0.349 nan 8.230 nan 0.000 0.531 72 K N -0.527 119.942 120.400 0.116 0.000 1.963 72 K HA -0.174 4.143 4.320 -0.005 0.000 0.216 72 K C 1.844 178.526 176.600 0.137 0.000 1.045 72 K CA 2.095 58.449 56.287 0.112 0.000 0.954 72 K CB -0.675 31.889 32.500 0.106 0.000 0.732 72 K HN 0.517 nan 8.250 nan 0.000 0.442 73 Y N 1.378 121.691 120.300 0.023 0.000 2.108 73 Y HA -0.427 4.120 4.550 -0.005 0.000 0.274 73 Y C 2.049 177.958 175.900 0.016 0.000 1.229 73 Y CA 1.867 59.978 58.100 0.018 0.000 1.129 73 Y CB -0.662 37.810 38.460 0.020 0.000 0.946 73 Y HN 0.252 nan 8.280 nan 0.000 0.509 74 A N 0.209 123.175 122.820 0.244 0.000 1.873 74 A HA -0.356 3.961 4.320 -0.005 0.000 0.219 74 A C 2.498 180.101 177.584 0.031 0.000 1.269 74 A CA 3.200 55.302 52.037 0.108 0.000 0.671 74 A CB -1.878 17.160 19.000 0.063 0.000 0.842 74 A HN 0.779 nan 8.150 nan 0.000 0.460 75 A N 0.619 123.459 122.820 0.033 0.000 1.882 75 A HA -0.254 4.063 4.320 -0.005 0.000 0.220 75 A C 1.898 179.465 177.584 -0.028 0.000 1.253 75 A CA 2.287 54.331 52.037 0.012 0.000 0.664 75 A CB -0.714 18.306 19.000 0.034 0.000 0.838 75 A HN 0.798 nan 8.150 nan 0.000 0.460 76 R N -0.492 119.971 120.500 -0.063 0.000 4.263 76 R HA 0.334 4.671 4.340 -0.005 0.000 0.248 76 R C 0.599 176.768 176.300 -0.219 0.000 1.796 76 R CA 0.785 56.817 56.100 -0.114 0.000 1.518 76 R CB -0.219 30.019 30.300 -0.103 0.000 1.342 76 R HN 0.598 nan 8.270 nan 0.000 0.706 77 K N -0.062 120.228 120.400 -0.183 0.000 2.544 77 K HA 0.174 4.491 4.320 -0.005 0.000 0.213 77 K C 0.362 176.916 176.600 -0.076 0.000 1.392 77 K CA 0.213 56.399 56.287 -0.168 0.000 0.980 77 K CB 0.658 33.042 32.500 -0.194 0.000 1.177 77 K HN 0.260 nan 8.250 nan 0.000 0.570 78 N N -0.447 118.224 118.700 -0.048 0.000 2.575 78 N HA 0.066 4.803 4.740 -0.005 0.000 0.258 78 N C -1.287 174.220 175.510 -0.005 0.000 1.019 78 N CA -0.160 52.880 53.050 -0.017 0.000 0.909 78 N CB 0.996 39.482 38.487 -0.002 0.000 1.728 78 N HN -0.005 nan 8.380 nan 0.000 0.604 79 K N 0.468 120.866 120.400 -0.003 0.000 2.637 79 K HA 0.455 4.772 4.320 -0.005 0.000 0.248 79 K C -2.869 173.731 176.600 0.000 0.000 0.971 79 K CA -1.517 54.771 56.287 0.002 0.000 0.858 79 K CB 3.005 35.513 32.500 0.013 0.000 1.170 79 K HN -0.205 nan 8.250 nan 0.000 0.443 80 P HA -0.044 nan 4.420 nan 0.000 0.233 80 P C -0.112 177.187 177.300 -0.002 0.000 1.167 80 P CA 0.657 63.749 63.100 -0.012 0.000 0.770 80 P CB 0.312 31.995 31.700 -0.027 0.000 0.837 81 E N -0.860 119.341 120.200 0.001 0.000 2.267 81 E HA -0.162 4.185 4.350 -0.005 0.000 0.197 81 E C 1.572 178.207 176.600 0.059 0.000 0.998 81 E CA 0.700 57.105 56.400 0.010 0.000 0.830 81 E CB -0.872 28.837 29.700 0.015 0.000 0.751 81 E HN 0.138 nan 8.360 nan 0.000 0.491 82 L N 0.160 121.420 121.223 0.062 0.000 2.027 82 L HA -0.094 4.243 4.340 -0.005 0.000 0.206 82 L C 1.954 178.888 176.870 0.107 0.000 1.074 82 L CA 1.514 56.404 54.840 0.083 0.000 0.745 82 L CB -0.795 41.293 42.059 0.048 0.000 0.898 82 L HN 0.239 nan 8.230 nan 0.000 0.433 83 L N -1.417 119.849 121.223 0.073 0.000 1.994 83 L HA -0.171 4.166 4.340 -0.005 0.000 0.208 83 L C 1.091 178.008 176.870 0.078 0.000 1.071 83 L CA 0.841 55.726 54.840 0.075 0.000 0.745 83 L CB -0.260 41.823 42.059 0.039 0.000 0.892 83 L HN 0.346 nan 8.230 nan 0.000 0.431 84 R N 0.032 120.541 120.500 0.015 0.000 3.644 84 R HA -0.117 4.221 4.340 -0.005 0.000 0.308 84 R C 0.589 176.852 176.300 -0.062 0.000 1.161 84 R CA 0.631 56.685 56.100 -0.077 0.000 0.819 84 R CB -1.747 28.460 30.300 -0.155 0.000 1.363 84 R HN 0.568 nan 8.270 nan 0.000 0.479 85 E N -1.160 119.022 120.200 -0.029 0.000 2.465 85 E HA 0.073 4.420 4.350 -0.005 0.000 0.191 85 E C 1.568 178.149 176.600 -0.031 0.000 1.053 85 E CA 0.630 57.018 56.400 -0.019 0.000 0.869 85 E CB 0.242 29.940 29.700 -0.004 0.000 0.977 85 E HN 0.441 nan 8.360 nan 0.000 0.483 86 G N 2.361 111.132 108.800 -0.047 0.000 2.601 86 G HA2 -0.236 3.722 3.960 -0.005 0.000 0.214 86 G HA3 -0.236 3.722 3.960 -0.005 0.000 0.214 86 G C 0.644 175.512 174.900 -0.054 0.000 1.132 86 G CA 0.414 45.483 45.100 -0.052 0.000 0.761 86 G HN 0.129 nan 8.290 nan 0.000 0.550 87 N N -0.126 118.542 118.700 -0.054 0.000 2.629 87 N HA 0.045 4.782 4.740 -0.005 0.000 0.277 87 N C 1.060 176.555 175.510 -0.025 0.000 1.188 87 N CA -0.758 52.262 53.050 -0.050 0.000 0.835 87 N CB 1.001 39.437 38.487 -0.084 0.000 1.420 87 N HN -0.102 nan 8.380 nan 0.000 0.542 88 L N 1.903 123.118 121.223 -0.013 0.000 2.353 88 L HA 0.117 4.454 4.340 -0.005 0.000 0.220 88 L C 0.759 177.635 176.870 0.010 0.000 1.133 88 L CA 1.756 56.597 54.840 0.002 0.000 0.798 88 L CB -0.764 41.296 42.059 0.002 0.000 0.922 88 L HN 0.508 nan 8.230 nan 0.000 0.445 89 E N 0.401 120.604 120.200 0.006 0.000 2.435 89 E HA -0.079 4.269 4.350 -0.005 0.000 0.195 89 E C 1.293 177.917 176.600 0.040 0.000 1.029 89 E CA 0.594 57.007 56.400 0.022 0.000 0.865 89 E CB 0.314 30.023 29.700 0.015 0.000 0.833 89 E HN 0.742 nan 8.360 nan 0.000 0.510 90 E N 0.630 120.844 120.200 0.023 0.000 2.288 90 E HA 0.131 4.478 4.350 -0.005 0.000 0.200 90 E C 2.071 178.737 176.600 0.111 0.000 0.880 90 E CA 0.441 56.868 56.400 0.045 0.000 0.971 90 E CB 0.079 29.694 29.700 -0.141 0.000 0.954 90 E HN 0.123 nan 8.360 nan 0.000 0.489 91 A N 2.029 124.881 122.820 0.053 0.000 1.971 91 A HA -0.285 4.032 4.320 -0.005 0.000 0.222 91 A C 2.347 179.983 177.584 0.086 0.000 1.182 91 A CA 2.050 54.130 52.037 0.072 0.000 0.649 91 A CB -0.791 18.232 19.000 0.038 0.000 0.818 91 A HN 0.307 nan 8.150 nan 0.000 0.458 92 A N -0.899 121.967 122.820 0.076 0.000 1.869 92 A HA -0.227 4.091 4.320 -0.005 0.000 0.218 92 A C 2.278 179.927 177.584 0.108 0.000 1.203 92 A CA 2.320 54.402 52.037 0.075 0.000 0.638 92 A CB -0.481 18.557 19.000 0.064 0.000 0.831 92 A HN 0.490 nan 8.150 nan 0.000 0.450 93 M N -1.275 118.416 119.600 0.152 0.000 2.325 93 M HA -0.021 4.456 4.480 -0.005 0.000 0.265 93 M C 2.246 178.699 176.300 0.253 0.000 1.094 93 M CA 0.819 56.247 55.300 0.213 0.000 1.161 93 M CB -0.904 31.820 32.600 0.206 0.000 1.358 93 M HN 0.244 nan 8.290 nan 0.000 0.446 94 V N 1.703 121.738 119.914 0.203 0.000 2.311 94 V HA -0.333 3.784 4.120 -0.005 0.000 0.259 94 V C 1.476 177.660 176.094 0.149 0.000 1.086 94 V CA 2.379 64.776 62.300 0.161 0.000 1.078 94 V CB -0.908 31.037 31.823 0.204 0.000 0.668 94 V HN 0.406 nan 8.190 nan 0.000 0.452 95 D N -1.232 119.244 120.400 0.127 0.000 2.323 95 D HA -0.024 4.614 4.640 -0.005 0.000 0.209 95 D C 1.925 178.265 176.300 0.067 0.000 0.973 95 D CA 0.512 54.567 54.000 0.093 0.000 0.874 95 D CB -0.058 40.783 40.800 0.067 0.000 0.930 95 D HN 0.324 nan 8.370 nan 0.000 0.521 96 V N -0.267 119.695 119.914 0.080 0.000 2.307 96 V HA -0.195 3.923 4.120 -0.005 0.000 0.245 96 V C 1.439 177.444 176.094 -0.147 0.000 1.045 96 V CA 1.393 63.654 62.300 -0.066 0.000 1.024 96 V CB -0.334 31.441 31.823 -0.080 0.000 0.651 96 V HN 0.315 nan 8.190 nan 0.000 0.449 97 W N -1.203 120.066 121.300 -0.052 0.000 3.077 97 W HA 0.306 4.967 4.660 0.001 0.000 0.266 97 W C 2.035 178.569 176.519 0.026 0.000 1.300 97 W CA -0.211 57.089 57.345 -0.075 0.000 1.586 97 W CB -0.324 29.010 29.460 -0.211 0.000 1.103 97 W HN 0.132 nan 8.180 nan 0.000 0.652 98 I N 0.512 121.203 120.570 0.203 0.000 2.142 98 I HA -0.286 3.882 4.170 -0.005 0.000 0.240 98 I C 2.244 178.450 176.117 0.147 0.000 1.078 98 I CA 1.530 62.938 61.300 0.179 0.000 1.343 98 I CB -0.290 37.792 38.000 0.137 0.000 1.046 98 I HN -0.020 nan 8.210 nan 0.000 0.405 99 E N -0.072 120.169 120.200 0.069 0.000 2.208 99 E HA -0.168 4.179 4.350 -0.005 0.000 0.193 99 E C 2.178 178.792 176.600 0.024 0.000 0.988 99 E CA 0.909 57.330 56.400 0.035 0.000 0.828 99 E CB -0.002 29.700 29.700 0.002 0.000 0.763 99 E HN 0.340 nan 8.360 nan 0.000 0.478 100 V N 1.526 121.429 119.914 -0.018 0.000 2.809 100 V HA -0.164 3.953 4.120 -0.005 0.000 0.256 100 V C 2.178 178.375 176.094 0.173 0.000 1.080 100 V CA 1.460 63.724 62.300 -0.059 0.000 1.102 100 V CB -0.001 31.580 31.823 -0.403 0.000 0.705 100 V HN 0.199 nan 8.190 nan 0.000 0.475 101 E N 1.095 121.464 120.200 0.282 0.000 1.998 101 E HA -0.161 4.186 4.350 -0.005 0.000 0.195 101 E C 2.149 178.842 176.600 0.155 0.000 0.994 101 E CA 1.527 58.088 56.400 0.268 0.000 0.835 101 E CB -0.507 29.352 29.700 0.265 0.000 0.786 101 E HN 0.522 nan 8.360 nan 0.000 0.467 102 A N 0.529 123.425 122.820 0.126 0.000 2.159 102 A HA -0.240 4.077 4.320 -0.005 0.000 0.222 102 A C 1.406 179.029 177.584 0.065 0.000 1.163 102 A CA 2.304 54.395 52.037 0.091 0.000 0.664 102 A CB -0.601 18.451 19.000 0.088 0.000 0.803 102 A HN 0.500 nan 8.150 nan 0.000 0.470 103 N N -3.921 114.814 118.700 0.058 0.000 2.067 103 N HA 0.200 4.938 4.740 -0.005 0.000 0.227 103 N C 1.176 176.702 175.510 0.027 0.000 1.348 103 N CA 0.261 53.328 53.050 0.030 0.000 0.879 103 N CB 0.620 39.116 38.487 0.014 0.000 1.109 103 N HN 0.378 nan 8.380 nan 0.000 0.501 104 Q N -1.746 118.092 119.800 0.064 0.000 2.506 104 Q HA 0.302 4.639 4.340 -0.005 0.000 0.239 104 Q C 0.476 176.533 176.000 0.096 0.000 0.782 104 Q CA -0.067 55.777 55.803 0.068 0.000 0.972 104 Q CB 0.429 29.217 28.738 0.083 0.000 1.304 104 Q HN 0.199 nan 8.270 nan 0.000 0.534 105 Y N 1.062 121.337 120.300 -0.041 0.000 2.433 105 Y HA -0.116 4.430 4.550 -0.006 0.000 0.250 105 Y C 2.185 177.969 175.900 -0.194 0.000 1.027 105 Y CA 2.163 60.167 58.100 -0.160 0.000 1.040 105 Y CB -0.692 37.652 38.460 -0.193 0.000 1.033 105 Y HN -0.001 nan 8.280 nan 0.000 0.469 106 T N 1.090 115.551 114.554 -0.156 0.000 2.602 106 T HA -0.400 3.947 4.350 -0.005 0.000 0.264 106 T C 1.929 176.495 174.700 -0.225 0.000 1.085 106 T CA 2.456 64.405 62.100 -0.252 0.000 1.164 106 T CB -1.167 67.647 68.868 -0.091 0.000 0.860 106 T HN 0.560 nan 8.240 nan 0.000 0.442 107 A N 0.817 123.572 122.820 -0.109 0.000 2.054 107 A HA -0.026 4.292 4.320 -0.005 0.000 0.223 107 A C 2.442 179.941 177.584 -0.142 0.000 1.169 107 A CA 2.268 54.252 52.037 -0.087 0.000 0.655 107 A CB -0.812 18.170 19.000 -0.031 0.000 0.812 107 A HN 0.638 nan 8.150 nan 0.000 0.462 108 A N -1.511 121.189 122.820 -0.199 0.000 2.063 108 A HA 0.380 4.697 4.320 -0.005 0.000 0.211 108 A C 2.023 179.399 177.584 -0.346 0.000 1.177 108 A CA 0.601 52.500 52.037 -0.229 0.000 0.759 108 A CB -0.223 18.661 19.000 -0.193 0.000 0.857 108 A HN 0.408 nan 8.150 nan 0.000 0.468 109 L N -0.373 120.576 121.223 -0.456 0.000 2.072 109 L HA -0.149 4.189 4.340 -0.005 0.000 0.205 109 L C 2.311 178.820 176.870 -0.603 0.000 1.079 109 L CA 1.246 55.745 54.840 -0.569 0.000 0.752 109 L CB -0.434 41.194 42.059 -0.719 0.000 0.906 109 L HN 0.372 nan 8.230 nan 0.000 0.436 110 N N 0.047 118.389 118.700 -0.597 0.000 2.007 110 N HA -0.168 4.570 4.740 -0.005 0.000 0.197 110 N C -0.966 173.778 175.510 -1.277 0.000 1.050 110 N CA 1.706 54.289 53.050 -0.778 0.000 0.856 110 N CB -1.499 36.749 38.487 -0.398 0.000 1.050 110 N HN 0.111 nan 8.380 nan 0.000 0.423 111 P HA -0.189 nan 4.420 nan 0.000 0.222 111 P C 1.095 178.126 177.300 -0.448 0.000 1.155 111 P CA 1.374 64.133 63.100 -0.568 0.000 0.890 111 P CB -0.091 31.489 31.700 -0.200 0.000 0.790 112 I N -2.335 117.968 120.570 -0.445 0.000 2.500 112 I HA -0.124 4.043 4.170 -0.005 0.000 0.252 112 I C 2.206 178.139 176.117 -0.307 0.000 1.142 112 I CA 1.121 62.199 61.300 -0.370 0.000 1.451 112 I CB -0.445 37.291 38.000 -0.440 0.000 1.093 112 I HN -0.100 nan 8.210 nan 0.000 0.430 113 L N 0.140 121.116 121.223 -0.412 0.000 2.529 113 L HA 0.062 4.399 4.340 -0.005 0.000 0.223 113 L C 1.004 177.867 176.870 -0.011 0.000 1.113 113 L CA 0.375 55.054 54.840 -0.268 0.000 0.861 113 L CB -0.137 41.623 42.059 -0.499 0.000 1.012 113 L HN 0.334 nan 8.230 nan 0.000 0.461 114 F N -1.914 118.080 119.950 0.073 0.000 2.819 114 F HA 0.397 4.920 4.527 -0.006 0.000 0.294 114 F C 1.364 177.190 175.800 0.043 0.000 1.166 114 F CA -0.724 57.342 58.000 0.110 0.000 1.374 114 F CB -0.526 38.563 39.000 0.148 0.000 0.956 114 F HN -0.109 nan 8.300 nan 0.000 0.509 115 Q N -0.285 119.647 119.800 0.219 0.000 2.384 115 Q HA 0.294 4.631 4.340 -0.005 0.000 0.264 115 Q C 1.186 177.245 176.000 0.100 0.000 0.825 115 Q CA 0.556 56.450 55.803 0.152 0.000 0.984 115 Q CB 1.159 29.952 28.738 0.090 0.000 1.183 115 Q HN 0.373 nan 8.270 nan 0.000 0.537 116 V N 1.311 121.276 119.914 0.084 0.000 3.342 116 V HA 0.217 4.334 4.120 -0.005 0.000 0.322 116 V C 1.143 177.292 176.094 0.091 0.000 1.370 116 V CA 0.538 62.892 62.300 0.090 0.000 1.170 116 V CB 0.002 31.890 31.823 0.108 0.000 1.101 116 V HN 0.190 nan 8.190 nan 0.000 0.442 117 L N -2.528 118.761 121.223 0.111 0.000 2.325 117 L HA 0.208 4.545 4.340 -0.005 0.000 0.266 117 L C 1.313 178.263 176.870 0.132 0.000 1.134 117 L CA 0.191 55.104 54.840 0.121 0.000 1.406 117 L CB -0.077 42.072 42.059 0.150 0.000 2.633 117 L HN 0.144 nan 8.230 nan 0.000 0.537 118 I N 0.030 120.706 120.570 0.176 0.000 3.339 118 I HA 0.080 4.247 4.170 -0.005 0.000 0.285 118 I C 2.488 178.650 176.117 0.074 0.000 1.201 118 I CA 1.462 62.844 61.300 0.136 0.000 1.434 118 I CB 0.485 38.606 38.000 0.202 0.000 1.152 118 I HN 0.215 nan 8.210 nan 0.000 0.443 119 S N 1.022 116.778 115.700 0.094 0.000 2.388 119 S HA 0.081 4.548 4.470 -0.005 0.000 0.223 119 S C -0.455 174.166 174.600 0.035 0.000 1.034 119 S CA 0.902 59.132 58.200 0.049 0.000 0.963 119 S CB -0.939 62.300 63.200 0.064 0.000 0.827 119 S HN 0.102 nan 8.310 nan 0.000 0.481 120 P HA 0.011 nan 4.420 nan 0.000 0.217 120 P C 1.594 178.909 177.300 0.024 0.000 1.151 120 P CA 0.976 64.097 63.100 0.035 0.000 0.828 120 P CB -0.259 31.466 31.700 0.042 0.000 0.788 121 M N -2.112 117.504 119.600 0.027 0.000 2.704 121 M HA 0.111 4.588 4.480 -0.005 0.000 0.215 121 M C 0.240 176.542 176.300 0.003 0.000 1.156 121 M CA 1.189 56.498 55.300 0.015 0.000 1.002 121 M CB -0.438 32.174 32.600 0.020 0.000 1.781 121 M HN -0.138 nan 8.290 nan 0.000 0.486 122 L N -0.694 120.530 121.223 0.002 0.000 3.174 122 L HA 0.495 4.832 4.340 -0.005 0.000 0.283 122 L C 1.119 177.985 176.870 -0.006 0.000 1.187 122 L CA 0.997 55.831 54.840 -0.009 0.000 1.018 122 L CB 1.049 43.097 42.059 -0.018 0.000 1.433 122 L HN 0.544 nan 8.230 nan 0.000 0.593 123 G N -1.015 107.785 108.800 0.001 0.000 2.195 123 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.224 123 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.224 123 G C 0.692 175.594 174.900 0.003 0.000 0.990 123 G CA -0.138 44.963 45.100 0.002 0.000 0.639 123 G HN 0.630 nan 8.290 nan 0.000 0.514 124 G N -0.210 108.592 108.800 0.004 0.000 2.547 124 G HA2 0.686 4.644 3.960 -0.005 0.000 0.291 124 G HA3 0.686 4.644 3.960 -0.005 0.000 0.291 124 G C 0.274 175.183 174.900 0.015 0.000 1.211 124 G CA 0.723 45.827 45.100 0.006 0.000 0.950 124 G HN 1.119 nan 8.290 nan 0.000 0.504 125 T N -2.185 112.380 114.554 0.017 0.000 2.945 125 T HA 0.480 4.827 4.350 -0.005 0.000 0.286 125 T C 0.254 174.975 174.700 0.034 0.000 1.025 125 T CA -0.525 61.590 62.100 0.025 0.000 1.039 125 T CB 1.196 70.076 68.868 0.021 0.000 1.068 125 T HN 0.511 nan 8.240 nan 0.000 0.497 126 T N 2.833 117.412 114.554 0.043 0.000 2.447 126 T HA -0.076 4.271 4.350 -0.005 0.000 0.224 126 T C 0.121 174.844 174.700 0.039 0.000 1.058 126 T CA 0.292 62.422 62.100 0.050 0.000 1.224 126 T CB -0.499 68.404 68.868 0.059 0.000 1.029 126 T HN 0.688 nan 8.240 nan 0.000 0.475 127 D N 3.257 123.680 120.400 0.038 0.000 2.402 127 D HA 0.049 4.687 4.640 -0.005 0.000 0.235 127 D C 1.130 177.441 176.300 0.017 0.000 1.226 127 D CA -0.217 53.799 54.000 0.026 0.000 0.918 127 D CB 0.665 41.481 40.800 0.027 0.000 1.043 127 D HN 0.435 nan 8.370 nan 0.000 0.506 128 Q N 2.848 122.658 119.800 0.017 0.000 2.230 128 Q HA -0.102 4.235 4.340 -0.005 0.000 0.202 128 Q C 1.494 177.491 176.000 -0.004 0.000 0.963 128 Q CA 0.745 56.556 55.803 0.013 0.000 0.866 128 Q CB 0.258 29.013 28.738 0.029 0.000 0.931 128 Q HN 0.547 nan 8.270 nan 0.000 0.452 129 K N 0.168 120.566 120.400 -0.002 0.000 2.032 129 K HA -0.206 4.112 4.320 -0.005 0.000 0.218 129 K C 2.116 178.703 176.600 -0.022 0.000 1.054 129 K CA 2.172 58.454 56.287 -0.009 0.000 0.941 129 K CB -0.556 31.942 32.500 -0.003 0.000 0.720 129 K HN 0.224 nan 8.250 nan 0.000 0.449 130 V N -0.621 119.283 119.914 -0.017 0.000 2.871 130 V HA -0.099 4.018 4.120 -0.005 0.000 0.256 130 V C 1.895 177.949 176.094 -0.066 0.000 1.082 130 V CA 1.122 63.408 62.300 -0.023 0.000 1.105 130 V CB -0.020 31.810 31.823 0.011 0.000 0.713 130 V HN 0.099 nan 8.190 nan 0.000 0.473 131 V N 1.062 120.928 119.914 -0.081 0.000 2.332 131 V HA -0.207 3.911 4.120 -0.005 0.000 0.248 131 V C 2.552 178.533 176.094 -0.188 0.000 1.055 131 V CA 2.603 64.799 62.300 -0.174 0.000 1.038 131 V CB -0.830 30.890 31.823 -0.172 0.000 0.651 131 V HN 0.572 nan 8.190 nan 0.000 0.450 132 D N -0.279 120.055 120.400 -0.109 0.000 2.084 132 D HA -0.108 4.530 4.640 -0.005 0.000 0.199 132 D C 2.199 178.448 176.300 -0.085 0.000 0.981 132 D CA 1.140 55.088 54.000 -0.088 0.000 0.841 132 D CB -0.313 40.463 40.800 -0.040 0.000 0.997 132 D HN 0.500 nan 8.370 nan 0.000 0.454 133 E N 0.318 120.479 120.200 -0.065 0.000 2.172 133 E HA -0.260 4.088 4.350 -0.005 0.000 0.213 133 E C 1.247 177.798 176.600 -0.082 0.000 1.051 133 E CA 1.609 57.974 56.400 -0.059 0.000 0.860 133 E CB -0.275 29.399 29.700 -0.043 0.000 0.755 133 E HN 0.257 nan 8.360 nan 0.000 0.462 134 N N -0.573 118.056 118.700 -0.119 0.000 2.336 134 N HA 0.039 4.776 4.740 -0.005 0.000 0.189 134 N C 1.083 176.491 175.510 -0.170 0.000 1.113 134 N CA -0.001 52.964 53.050 -0.142 0.000 0.858 134 N CB 0.334 38.717 38.487 -0.174 0.000 0.970 134 N HN 0.026 nan 8.380 nan 0.000 0.471 135 L N 0.789 121.912 121.223 -0.167 0.000 2.062 135 L HA 0.106 4.443 4.340 -0.005 0.000 0.202 135 L C 1.846 178.661 176.870 -0.092 0.000 1.079 135 L CA 1.518 56.253 54.840 -0.174 0.000 0.755 135 L CB -0.757 41.187 42.059 -0.193 0.000 0.913 135 L HN -0.080 nan 8.230 nan 0.000 0.445 136 E N 0.218 120.383 120.200 -0.058 0.000 2.485 136 E HA -0.378 3.969 4.350 -0.005 0.000 0.251 136 E C 2.103 178.684 176.600 -0.031 0.000 1.042 136 E CA 2.732 59.114 56.400 -0.029 0.000 1.158 136 E CB -0.305 29.377 29.700 -0.030 0.000 1.065 136 E HN 0.341 nan 8.360 nan 0.000 0.502 137 K N -0.607 119.761 120.400 -0.053 0.000 2.034 137 K HA -0.198 4.119 4.320 -0.005 0.000 0.214 137 K C 2.070 178.638 176.600 -0.053 0.000 1.051 137 K CA 1.591 57.847 56.287 -0.052 0.000 0.931 137 K CB -0.524 31.934 32.500 -0.069 0.000 0.715 137 K HN 0.277 nan 8.250 nan 0.000 0.446 138 L N 1.757 122.928 121.223 -0.087 0.000 2.217 138 L HA -0.101 4.236 4.340 -0.005 0.000 0.211 138 L C 1.638 178.500 176.870 -0.013 0.000 1.107 138 L CA 1.654 56.434 54.840 -0.100 0.000 0.783 138 L CB -0.615 41.328 42.059 -0.194 0.000 0.919 138 L HN 0.061 nan 8.230 nan 0.000 0.442 139 K N 0.404 120.820 120.400 0.027 0.000 1.969 139 K HA -0.215 4.102 4.320 -0.005 0.000 0.223 139 K C 1.909 178.539 176.600 0.050 0.000 1.048 139 K CA 1.927 58.287 56.287 0.122 0.000 0.983 139 K CB -0.149 32.423 32.500 0.121 0.000 0.738 139 K HN 0.056 nan 8.250 nan 0.000 0.446 140 K N 0.504 120.915 120.400 0.020 0.000 2.067 140 K HA -0.245 4.072 4.320 -0.005 0.000 0.226 140 K C 1.962 178.560 176.600 -0.003 0.000 1.046 140 K CA 1.950 58.235 56.287 -0.004 0.000 0.967 140 K CB -1.467 31.032 32.500 -0.001 0.000 0.749 140 K HN 0.091 nan 8.250 nan 0.000 0.456 141 V N 0.997 120.922 119.914 0.018 0.000 2.688 141 V HA -0.174 3.944 4.120 -0.005 0.000 0.256 141 V C 2.245 178.392 176.094 0.089 0.000 1.084 141 V CA 1.376 63.720 62.300 0.073 0.000 1.103 141 V CB -0.442 31.419 31.823 0.063 0.000 0.688 141 V HN 0.225 nan 8.190 nan 0.000 0.480 142 L N -0.847 120.373 121.223 -0.004 0.000 2.249 142 L HA -0.015 4.322 4.340 -0.005 0.000 0.207 142 L C 2.461 179.149 176.870 -0.303 0.000 1.090 142 L CA 0.804 55.603 54.840 -0.067 0.000 0.802 142 L CB -0.210 41.909 42.059 0.100 0.000 0.947 142 L HN 0.321 nan 8.230 nan 0.000 0.453 143 E N -0.073 119.904 120.200 -0.372 0.000 2.035 143 E HA -0.255 4.093 4.350 -0.005 0.000 0.204 143 E C 2.122 178.658 176.600 -0.107 0.000 1.025 143 E CA 2.108 58.322 56.400 -0.311 0.000 0.835 143 E CB -0.262 29.336 29.700 -0.169 0.000 0.764 143 E HN 0.126 nan 8.360 nan 0.000 0.457 144 V N 0.213 120.132 119.914 0.009 0.000 2.215 144 V HA -0.339 3.778 4.120 -0.005 0.000 0.249 144 V C 1.961 178.124 176.094 0.116 0.000 1.054 144 V CA 2.320 64.667 62.300 0.078 0.000 1.012 144 V CB -0.807 31.082 31.823 0.109 0.000 0.639 144 V HN 0.369 nan 8.190 nan 0.000 0.448 145 Y N 0.124 120.428 120.300 0.007 0.000 2.215 145 Y HA -0.274 4.272 4.550 -0.007 0.000 0.282 145 Y C 2.629 178.434 175.900 -0.159 0.000 1.207 145 Y CA 1.931 59.982 58.100 -0.083 0.000 1.196 145 Y CB -0.415 37.974 38.460 -0.118 0.000 0.969 145 Y HN 0.327 nan 8.280 nan 0.000 0.528 146 E N -0.422 119.779 120.200 0.001 0.000 2.011 146 E HA -0.139 4.208 4.350 -0.005 0.000 0.191 146 E C 2.442 178.980 176.600 -0.102 0.000 0.980 146 E CA 0.828 57.220 56.400 -0.014 0.000 0.814 146 E CB -0.508 29.174 29.700 -0.030 0.000 0.775 146 E HN 0.282 nan 8.360 nan 0.000 0.454 147 A N 2.173 124.928 122.820 -0.107 0.000 1.900 147 A HA -0.395 3.922 4.320 -0.005 0.000 0.250 147 A C 2.142 179.622 177.584 -0.174 0.000 2.132 147 A CA 3.530 55.492 52.037 -0.126 0.000 0.861 147 A CB -1.211 17.748 19.000 -0.068 0.000 0.830 147 A HN 0.291 nan 8.150 nan 0.000 0.499 148 R N 0.029 120.425 120.500 -0.173 0.000 2.191 148 R HA -0.211 4.126 4.340 -0.005 0.000 0.248 148 R C 1.668 177.745 176.300 -0.371 0.000 1.127 148 R CA 2.743 58.654 56.100 -0.315 0.000 0.943 148 R CB -1.060 28.865 30.300 -0.624 0.000 0.891 148 R HN 0.656 nan 8.270 nan 0.000 0.439 149 L N -1.287 119.721 121.223 -0.358 0.000 2.592 149 L HA 0.308 4.646 4.340 -0.005 0.000 0.227 149 L C 1.730 178.430 176.870 -0.283 0.000 1.127 149 L CA 0.636 55.299 54.840 -0.295 0.000 0.884 149 L CB -0.150 41.734 42.059 -0.292 0.000 1.065 149 L HN -0.015 nan 8.230 nan 0.000 0.457 150 T N 0.146 114.441 114.554 -0.432 0.000 2.867 150 T HA -0.081 4.266 4.350 -0.005 0.000 0.268 150 T C 1.556 176.022 174.700 -0.391 0.000 1.057 150 T CA 1.464 63.098 62.100 -0.777 0.000 1.136 150 T CB -0.002 68.493 68.868 -0.622 0.000 0.874 150 T HN 0.458 nan 8.240 nan 0.000 0.466 151 K N 0.408 120.655 120.400 -0.256 0.000 2.311 151 K HA 0.203 4.520 4.320 -0.005 0.000 0.206 151 K C 1.226 177.734 176.600 -0.155 0.000 1.056 151 K CA -0.100 56.085 56.287 -0.170 0.000 1.051 151 K CB -0.788 31.627 32.500 -0.142 0.000 1.299 151 K HN 0.074 nan 8.250 nan 0.000 0.461 152 C N 2.421 121.617 119.300 -0.175 0.000 2.692 152 C HA -0.003 4.454 4.460 -0.005 0.000 0.409 152 C C 1.893 176.782 174.990 -0.169 0.000 1.284 152 C CA -0.007 58.910 59.018 -0.168 0.000 1.909 152 C CB 0.254 27.853 27.740 -0.235 0.000 2.713 152 C HN 0.573 nan 8.230 nan 0.000 0.649 153 K N 0.246 120.567 120.400 -0.131 0.000 2.366 153 K HA 0.080 4.398 4.320 -0.005 0.000 0.198 153 K C 0.119 176.599 176.600 -0.200 0.000 1.044 153 K CA 1.518 57.715 56.287 -0.151 0.000 0.973 153 K CB -0.021 32.390 32.500 -0.149 0.000 0.767 153 K HN 0.713 nan 8.250 nan 0.000 0.475 154 Y N -2.348 117.806 120.300 -0.243 0.000 3.265 154 Y HA 0.246 4.793 4.550 -0.005 0.000 0.285 154 Y C 0.531 176.055 175.900 -0.627 0.000 1.889 154 Y CA -1.193 56.706 58.100 -0.336 0.000 1.021 154 Y CB 0.112 38.409 38.460 -0.273 0.000 1.513 154 Y HN -0.270 nan 8.280 nan 0.000 0.543 155 L N 0.063 120.974 121.223 -0.520 0.000 2.435 155 L HA 0.419 4.756 4.340 -0.005 0.000 0.195 155 L C 1.676 177.846 176.870 -1.166 0.000 1.072 155 L CA 1.517 55.746 54.840 -1.018 0.000 0.833 155 L CB -0.903 40.692 42.059 -0.772 0.000 1.081 155 L HN 0.647 nan 8.230 nan 0.000 0.485 156 A N -1.193 121.193 122.820 -0.723 0.000 2.310 156 A HA 0.532 4.849 4.320 -0.005 0.000 0.230 156 A C 1.330 178.590 177.584 -0.540 0.000 1.294 156 A CA 0.811 52.531 52.037 -0.528 0.000 0.898 156 A CB -0.958 17.805 19.000 -0.395 0.000 0.917 156 A HN 0.594 nan 8.150 nan 0.000 0.491 157 G N -0.738 107.762 108.800 -0.500 0.000 1.929 157 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.219 157 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.219 157 G C 0.091 174.911 174.900 -0.132 0.000 2.200 157 G CA 0.301 45.266 45.100 -0.224 0.000 1.552 157 G HN 0.354 nan 8.290 nan 0.000 0.498 158 D N 0.259 120.659 120.400 0.000 0.000 2.822 158 D HA 0.378 5.015 4.640 -0.005 0.000 0.327 158 D C -0.672 175.831 176.300 0.337 0.000 1.577 158 D CA -0.018 54.071 54.000 0.148 0.000 0.785 158 D CB 0.497 41.379 40.800 0.136 0.000 1.199 158 D HN 0.390 nan 8.370 nan 0.000 0.443 159 F N -0.945 119.110 119.950 0.175 0.000 2.613 159 F HA 0.488 5.012 4.527 -0.005 0.000 0.310 159 F C -0.836 174.950 175.800 -0.024 0.000 1.085 159 F CA -1.572 56.511 58.000 0.138 0.000 0.945 159 F CB 0.552 39.575 39.000 0.038 0.000 1.298 159 F HN -0.295 nan 8.300 nan 0.000 0.455 160 L N 3.374 124.615 121.223 0.030 0.000 2.678 160 L HA 0.273 4.610 4.340 -0.005 0.000 0.276 160 L C 0.081 176.886 176.870 -0.107 0.000 1.142 160 L CA 0.594 55.292 54.840 -0.236 0.000 0.961 160 L CB -0.814 41.240 42.059 -0.009 0.000 1.291 160 L HN 0.787 nan 8.230 nan 0.000 0.476 161 S N 3.728 119.258 115.700 -0.283 0.000 2.669 161 S HA 0.245 4.712 4.470 -0.005 0.000 0.270 161 S C 1.080 175.648 174.600 -0.053 0.000 1.225 161 S CA -0.935 57.211 58.200 -0.090 0.000 0.991 161 S CB 1.118 64.231 63.200 -0.144 0.000 0.987 161 S HN 0.567 nan 8.310 nan 0.000 0.552 162 L N 1.256 122.494 121.223 0.024 0.000 2.137 162 L HA -0.163 4.174 4.340 -0.005 0.000 0.213 162 L C 2.499 179.415 176.870 0.078 0.000 1.085 162 L CA 2.150 57.023 54.840 0.056 0.000 0.760 162 L CB -1.398 40.708 42.059 0.078 0.000 0.893 162 L HN 0.948 nan 8.230 nan 0.000 0.434 163 A N -0.759 122.091 122.820 0.050 0.000 1.837 163 A HA -0.281 4.037 4.320 -0.005 0.000 0.216 163 A C 2.075 179.713 177.584 0.090 0.000 1.210 163 A CA 2.074 54.163 52.037 0.087 0.000 0.632 163 A CB -1.067 17.956 19.000 0.039 0.000 0.843 163 A HN 0.500 nan 8.150 nan 0.000 0.448 164 D N -0.089 120.285 120.400 -0.043 0.000 2.137 164 D HA -0.202 4.435 4.640 -0.005 0.000 0.189 164 D C 2.071 178.497 176.300 0.211 0.000 0.998 164 D CA 1.875 55.926 54.000 0.085 0.000 0.839 164 D CB -0.471 40.309 40.800 -0.034 0.000 0.962 164 D HN 0.436 nan 8.370 nan 0.000 0.446 165 L N 0.909 122.199 121.223 0.111 0.000 1.965 165 L HA -0.292 4.045 4.340 -0.005 0.000 0.226 165 L C 2.123 179.127 176.870 0.223 0.000 1.083 165 L CA 1.475 56.397 54.840 0.136 0.000 0.790 165 L CB -1.109 40.997 42.059 0.078 0.000 0.898 165 L HN -0.003 nan 8.230 nan 0.000 0.439 166 N N -0.685 118.152 118.700 0.230 0.000 2.269 166 N HA -0.266 4.472 4.740 -0.005 0.000 0.199 166 N C 1.604 177.340 175.510 0.376 0.000 0.984 166 N CA 1.713 54.934 53.050 0.286 0.000 0.910 166 N CB -0.602 38.050 38.487 0.275 0.000 1.002 166 N HN 0.476 nan 8.380 nan 0.000 0.465 167 H N -0.875 118.358 119.070 0.272 0.000 2.395 167 H HA 0.024 4.577 4.556 -0.005 0.000 0.299 167 H C 2.127 177.656 175.328 0.336 0.000 1.070 167 H CA 1.247 57.497 56.048 0.336 0.000 1.356 167 H CB -0.470 29.559 29.762 0.445 0.000 1.401 167 H HN 0.198 nan 8.280 nan 0.000 0.524 168 V N -0.390 119.802 119.914 0.463 0.000 2.244 168 V HA -0.241 3.876 4.120 -0.005 0.000 0.244 168 V C 2.355 178.671 176.094 0.370 0.000 1.042 168 V CA 2.081 64.715 62.300 0.557 0.000 1.006 168 V CB -1.121 30.977 31.823 0.458 0.000 0.641 168 V HN 0.607 nan 8.190 nan 0.000 0.446 169 S N 1.477 117.342 115.700 0.275 0.000 2.420 169 S HA -0.360 4.107 4.470 -0.005 0.000 0.278 169 S C 1.801 176.526 174.600 0.208 0.000 1.111 169 S CA 2.790 61.141 58.200 0.251 0.000 1.315 169 S CB -1.924 61.434 63.200 0.262 0.000 1.226 169 S HN 0.793 nan 8.310 nan 0.000 0.444 170 V N 2.071 122.030 119.914 0.076 0.000 3.078 170 V HA -0.074 4.043 4.120 -0.005 0.000 0.265 170 V C 2.431 178.400 176.094 -0.208 0.000 1.122 170 V CA 1.925 64.089 62.300 -0.227 0.000 1.141 170 V CB -1.361 30.173 31.823 -0.481 0.000 0.735 170 V HN 0.748 nan 8.190 nan 0.000 0.498 171 T N -0.336 114.175 114.554 -0.072 0.000 3.037 171 T HA 0.134 4.481 4.350 -0.005 0.000 0.252 171 T C 1.730 176.402 174.700 -0.047 0.000 1.073 171 T CA 0.157 62.114 62.100 -0.238 0.000 1.091 171 T CB 0.142 68.700 68.868 -0.518 0.000 0.935 171 T HN 0.124 nan 8.240 nan 0.000 0.488 172 L N 1.538 122.872 121.223 0.185 0.000 2.023 172 L HA 0.015 4.352 4.340 -0.005 0.000 0.205 172 L C 2.568 179.577 176.870 0.232 0.000 1.073 172 L CA 1.300 56.347 54.840 0.345 0.000 0.745 172 L CB -1.407 40.858 42.059 0.342 0.000 0.900 172 L HN 0.361 nan 8.230 nan 0.000 0.435 173 C N -0.437 118.942 119.300 0.131 0.000 2.398 173 C HA -0.213 4.244 4.460 -0.005 0.000 0.282 173 C C 2.854 177.828 174.990 -0.027 0.000 1.275 173 C CA 0.251 59.307 59.018 0.064 0.000 1.797 173 C CB -1.430 26.335 27.740 0.041 0.000 1.991 173 C HN 0.458 nan 8.230 nan 0.000 0.505 174 L N -1.159 119.998 121.223 -0.111 0.000 2.265 174 L HA -0.108 4.229 4.340 -0.005 0.000 0.215 174 L C 2.156 178.896 176.870 -0.216 0.000 1.117 174 L CA 1.455 56.162 54.840 -0.222 0.000 0.782 174 L CB -0.283 41.547 42.059 -0.382 0.000 0.914 174 L HN 0.284 nan 8.230 nan 0.000 0.441 175 F N -1.405 118.538 119.950 -0.011 0.000 2.656 175 F HA 0.144 4.668 4.527 -0.004 0.000 0.291 175 F C 2.288 178.114 175.800 0.042 0.000 1.122 175 F CA 0.493 58.514 58.000 0.035 0.000 1.427 175 F CB -0.232 38.833 39.000 0.108 0.000 1.125 175 F HN -0.056 nan 8.300 nan 0.000 0.583 176 A N -0.180 122.747 122.820 0.178 0.000 2.234 176 A HA -0.053 4.264 4.320 -0.005 0.000 0.216 176 A C 1.286 178.897 177.584 0.045 0.000 1.167 176 A CA 1.560 53.658 52.037 0.102 0.000 0.698 176 A CB -1.334 17.730 19.000 0.108 0.000 0.779 176 A HN 0.325 nan 8.150 nan 0.000 0.475 177 T N -5.242 109.310 114.554 -0.003 0.000 2.905 177 T HA 0.579 4.926 4.350 -0.005 0.000 0.283 177 T C -2.530 172.110 174.700 -0.099 0.000 1.031 177 T CA -1.372 60.712 62.100 -0.027 0.000 1.002 177 T CB 1.995 70.886 68.868 0.039 0.000 1.200 177 T HN -0.038 nan 8.240 nan 0.000 0.560 178 P HA 0.193 nan 4.420 nan 0.000 0.261 178 P C 0.082 177.198 177.300 -0.306 0.000 1.352 178 P CA -0.011 62.947 63.100 -0.236 0.000 0.891 178 P CB -0.186 31.348 31.700 -0.277 0.000 1.383 179 Y N 0.576 120.757 120.300 -0.199 0.000 2.523 179 Y HA 0.294 4.842 4.550 -0.003 0.000 0.279 179 Y C 2.262 177.973 175.900 -0.314 0.000 1.139 179 Y CA -0.082 57.887 58.100 -0.219 0.000 1.296 179 Y CB -0.594 37.747 38.460 -0.198 0.000 1.045 179 Y HN -0.037 nan 8.280 nan 0.000 0.538 180 A N -0.663 121.948 122.820 -0.349 0.000 2.346 180 A HA 0.084 4.401 4.320 -0.005 0.000 0.242 180 A C 1.673 179.003 177.584 -0.423 0.000 1.323 180 A CA 0.726 52.356 52.037 -0.679 0.000 0.940 180 A CB -0.858 17.049 19.000 -1.822 0.000 0.943 180 A HN 0.318 nan 8.150 nan 0.000 0.501 181 S N -0.223 115.354 115.700 -0.205 0.000 2.489 181 S HA -0.095 4.372 4.470 -0.005 0.000 0.228 181 S C 1.827 176.361 174.600 -0.111 0.000 0.995 181 S CA 0.923 59.057 58.200 -0.109 0.000 0.934 181 S CB -0.906 62.242 63.200 -0.087 0.000 0.771 181 S HN 0.933 nan 8.310 nan 0.000 0.522 182 V N 0.311 120.152 119.914 -0.122 0.000 2.287 182 V HA -0.087 4.031 4.120 -0.005 0.000 0.248 182 V C 2.072 178.081 176.094 -0.141 0.000 1.053 182 V CA 1.205 63.421 62.300 -0.141 0.000 1.027 182 V CB -1.117 30.653 31.823 -0.088 0.000 0.646 182 V HN 0.413 nan 8.190 nan 0.000 0.447 183 L N 0.474 121.663 121.223 -0.055 0.000 2.447 183 L HA -0.106 4.232 4.340 -0.005 0.000 0.225 183 L C 1.870 178.811 176.870 0.119 0.000 1.148 183 L CA 2.027 56.921 54.840 0.089 0.000 0.808 183 L CB -1.314 40.825 42.059 0.135 0.000 0.928 183 L HN 0.535 nan 8.230 nan 0.000 0.448 184 D N -1.547 118.863 120.400 0.018 0.000 2.422 184 D HA 0.133 4.770 4.640 -0.005 0.000 0.218 184 D C 1.788 178.073 176.300 -0.023 0.000 1.047 184 D CA 0.823 54.850 54.000 0.045 0.000 0.885 184 D CB 0.780 41.601 40.800 0.035 0.000 1.035 184 D HN 0.277 nan 8.370 nan 0.000 0.502 185 A N 0.089 122.802 122.820 -0.180 0.000 2.238 185 A HA 0.048 4.365 4.320 -0.005 0.000 0.210 185 A C -0.158 177.313 177.584 -0.188 0.000 1.179 185 A CA -0.017 51.897 52.037 -0.204 0.000 0.827 185 A CB -0.208 18.633 19.000 -0.264 0.000 0.856 185 A HN 0.031 nan 8.150 nan 0.000 0.488 186 Y N -0.031 120.322 120.300 0.089 0.000 2.477 186 Y HA 0.374 4.922 4.550 -0.004 0.000 0.349 186 Y C -1.946 174.030 175.900 0.127 0.000 0.977 186 Y CA -3.095 55.075 58.100 0.116 0.000 1.214 186 Y CB 0.224 38.764 38.460 0.132 0.000 1.124 186 Y HN 0.131 nan 8.280 nan 0.000 0.521 187 P HA -0.068 nan 4.420 nan 0.000 0.220 187 P C 0.797 178.113 177.300 0.027 0.000 1.152 187 P CA 1.564 64.710 63.100 0.076 0.000 0.812 187 P CB 0.379 32.062 31.700 -0.028 0.000 0.792 188 H N -1.578 117.590 119.070 0.164 0.000 2.502 188 H HA 0.014 4.568 4.556 -0.004 0.000 0.283 188 H C 1.639 177.100 175.328 0.222 0.000 1.015 188 H CA 0.771 56.901 56.048 0.137 0.000 1.298 188 H CB -0.515 29.280 29.762 0.054 0.000 1.411 188 H HN -0.078 nan 8.280 nan 0.000 0.556 189 V N 0.040 120.185 119.914 0.385 0.000 2.500 189 V HA -0.097 4.021 4.120 -0.005 0.000 0.243 189 V C 2.403 178.905 176.094 0.680 0.000 1.039 189 V CA 0.796 63.412 62.300 0.527 0.000 1.053 189 V CB -0.183 31.904 31.823 0.441 0.000 0.695 189 V HN 0.179 nan 8.190 nan 0.000 0.463 190 K N 1.643 122.315 120.400 0.453 0.000 1.988 190 K HA -0.212 4.105 4.320 -0.005 0.000 0.221 190 K C 2.255 179.073 176.600 0.362 0.000 1.053 190 K CA 2.292 58.816 56.287 0.395 0.000 0.959 190 K CB -0.955 31.704 32.500 0.265 0.000 0.728 190 K HN 0.416 nan 8.250 nan 0.000 0.447 191 A N -0.003 122.964 122.820 0.245 0.000 2.032 191 A HA -0.195 4.122 4.320 -0.005 0.000 0.221 191 A C 2.059 179.754 177.584 0.184 0.000 1.165 191 A CA 1.781 53.910 52.037 0.152 0.000 0.645 191 A CB -0.987 18.058 19.000 0.075 0.000 0.807 191 A HN 0.698 nan 8.150 nan 0.000 0.453 192 W N -0.482 120.890 121.300 0.120 0.000 2.381 192 W HA -0.164 4.494 4.660 -0.003 0.000 0.301 192 W C 2.096 178.728 176.519 0.189 0.000 1.205 192 W CA 1.485 58.900 57.345 0.117 0.000 1.285 192 W CB -0.579 28.974 29.460 0.154 0.000 1.133 192 W HN 0.506 nan 8.180 nan 0.000 0.521 193 W N 1.808 122.950 121.300 -0.264 0.000 2.413 193 W HA -0.195 4.463 4.660 -0.003 0.000 0.315 193 W C 2.260 178.572 176.519 -0.345 0.000 1.186 193 W CA 2.194 59.214 57.345 -0.542 0.000 1.326 193 W CB -0.848 28.500 29.460 -0.187 0.000 1.153 193 W HN -0.084 nan 8.180 nan 0.000 0.489 194 S N 1.447 116.915 115.700 -0.388 0.000 2.393 194 S HA -0.319 4.148 4.470 -0.005 0.000 0.235 194 S C 2.104 176.469 174.600 -0.391 0.000 1.061 194 S CA 2.111 60.064 58.200 -0.411 0.000 1.129 194 S CB -1.771 61.340 63.200 -0.148 0.000 1.011 194 S HN 0.540 nan 8.310 nan 0.000 0.436 195 G N 2.508 111.149 108.800 -0.266 0.000 2.759 195 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.224 195 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.224 195 G C 1.284 176.009 174.900 -0.292 0.000 1.173 195 G CA 1.643 46.605 45.100 -0.229 0.000 0.770 195 G HN 0.381 nan 8.290 nan 0.000 0.626 196 L N 0.055 121.009 121.223 -0.449 0.000 2.044 196 L HA 0.116 4.453 4.340 -0.005 0.000 0.205 196 L C 3.056 179.629 176.870 -0.495 0.000 1.075 196 L CA 1.252 55.835 54.840 -0.428 0.000 0.747 196 L CB -0.808 40.949 42.059 -0.503 0.000 0.903 196 L HN 0.193 nan 8.230 nan 0.000 0.435 197 M N -0.689 118.451 119.600 -0.766 0.000 2.082 197 M HA -0.263 4.214 4.480 -0.005 0.000 0.258 197 M C 2.083 178.167 176.300 -0.360 0.000 1.071 197 M CA 1.567 56.483 55.300 -0.641 0.000 1.103 197 M CB -1.196 30.927 32.600 -0.794 0.000 1.307 197 M HN 0.294 nan 8.290 nan 0.000 0.409 198 E N 0.146 120.162 120.200 -0.307 0.000 2.119 198 E HA -0.208 4.140 4.350 -0.005 0.000 0.221 198 E C 0.588 177.095 176.600 -0.155 0.000 1.062 198 E CA 1.126 57.409 56.400 -0.194 0.000 0.894 198 E CB -0.253 29.350 29.700 -0.163 0.000 0.785 198 E HN 0.412 nan 8.360 nan 0.000 0.472 199 R N 1.129 121.535 120.500 -0.156 0.000 2.619 199 R HA -0.054 4.283 4.340 -0.005 0.000 0.268 199 R C -1.996 174.245 176.300 -0.099 0.000 0.990 199 R CA -0.360 55.679 56.100 -0.102 0.000 1.092 199 R CB -0.739 29.514 30.300 -0.079 0.000 0.935 199 R HN 0.213 nan 8.270 nan 0.000 0.415 200 P HA 0.145 nan 4.420 nan 0.000 0.241 200 P C 0.187 177.474 177.300 -0.021 0.000 1.783 200 P CA 0.124 63.197 63.100 -0.044 0.000 1.052 200 P CB 0.690 32.372 31.700 -0.029 0.000 1.594 201 S N -1.249 114.436 115.700 -0.025 0.000 2.670 201 S HA 0.047 4.515 4.470 -0.005 0.000 0.241 201 S C 1.657 176.257 174.600 -0.001 0.000 1.077 201 S CA 0.240 58.442 58.200 0.004 0.000 0.899 201 S CB -0.503 62.707 63.200 0.016 0.000 0.835 201 S HN -0.159 nan 8.310 nan 0.000 0.481 202 V N 3.094 122.983 119.914 -0.042 0.000 2.250 202 V HA -0.346 3.772 4.120 -0.005 0.000 0.253 202 V C 2.529 178.595 176.094 -0.047 0.000 1.065 202 V CA 2.649 64.909 62.300 -0.066 0.000 1.039 202 V CB -1.042 30.660 31.823 -0.201 0.000 0.647 202 V HN 0.595 nan 8.190 nan 0.000 0.446 203 Q N -0.402 119.360 119.800 -0.063 0.000 2.096 203 Q HA -0.287 4.050 4.340 -0.005 0.000 0.204 203 Q C 2.320 178.319 176.000 -0.000 0.000 0.982 203 Q CA 1.859 57.638 55.803 -0.041 0.000 0.850 203 Q CB -0.348 28.361 28.738 -0.049 0.000 0.901 203 Q HN 0.473 nan 8.270 nan 0.000 0.422 204 K N 0.913 121.324 120.400 0.019 0.000 2.057 204 K HA -0.121 4.196 4.320 -0.005 0.000 0.207 204 K C 1.824 178.462 176.600 0.064 0.000 1.049 204 K CA 1.113 57.427 56.287 0.045 0.000 0.931 204 K CB -0.452 32.090 32.500 0.071 0.000 0.714 204 K HN 0.064 nan 8.250 nan 0.000 0.440 205 V N 0.585 120.542 119.914 0.071 0.000 2.358 205 V HA -0.141 3.977 4.120 -0.005 0.000 0.246 205 V C 1.970 178.115 176.094 0.085 0.000 1.047 205 V CA 1.890 64.245 62.300 0.092 0.000 1.035 205 V CB -0.668 31.211 31.823 0.094 0.000 0.658 205 V HN 0.449 nan 8.190 nan 0.000 0.452 206 A N -1.499 121.358 122.820 0.061 0.000 2.327 206 A HA 0.596 4.913 4.320 -0.005 0.000 0.228 206 A C 1.597 179.214 177.584 0.055 0.000 1.275 206 A CA 1.050 53.126 52.037 0.065 0.000 0.875 206 A CB -0.212 18.803 19.000 0.025 0.000 0.925 206 A HN 0.570 nan 8.150 nan 0.000 0.493 207 A N -1.725 121.126 122.820 0.052 0.000 2.189 207 A HA 0.327 4.644 4.320 -0.005 0.000 0.177 207 A C 1.436 179.049 177.584 0.048 0.000 1.745 207 A CA 0.390 52.453 52.037 0.042 0.000 1.284 207 A CB -0.356 18.660 19.000 0.026 0.000 1.508 207 A HN 0.253 nan 8.150 nan 0.000 0.440 208 L N 0.321 121.579 121.223 0.059 0.000 2.010 208 L HA -0.295 4.042 4.340 -0.005 0.000 0.219 208 L C 2.769 179.677 176.870 0.065 0.000 1.077 208 L CA 2.771 57.651 54.840 0.067 0.000 0.773 208 L CB -0.201 41.914 42.059 0.094 0.000 0.892 208 L HN 0.755 nan 8.230 nan 0.000 0.436 209 M N -3.401 116.246 119.600 0.077 0.000 2.367 209 M HA 0.074 4.551 4.480 -0.005 0.000 0.256 209 M C 1.938 178.282 176.300 0.074 0.000 1.091 209 M CA 0.597 55.944 55.300 0.079 0.000 1.049 209 M CB -0.031 32.631 32.600 0.104 0.000 1.406 209 M HN -0.045 nan 8.290 nan 0.000 0.498 210 K N 1.878 122.321 120.400 0.072 0.000 1.991 210 K HA -0.070 4.248 4.320 -0.005 0.000 0.212 210 K C -0.665 175.964 176.600 0.049 0.000 1.049 210 K CA 1.962 58.287 56.287 0.064 0.000 0.932 210 K CB -1.131 31.404 32.500 0.059 0.000 0.717 210 K HN 0.189 nan 8.250 nan 0.000 0.441 211 P HA -0.133 nan 4.420 nan 0.000 0.215 211 P C 0.880 178.196 177.300 0.027 0.000 1.163 211 P CA 1.693 64.811 63.100 0.030 0.000 0.894 211 P CB 0.073 31.788 31.700 0.025 0.000 0.791 212 S N -2.167 113.549 115.700 0.028 0.000 2.620 212 S HA 0.467 4.934 4.470 -0.005 0.000 0.234 212 S C 0.818 175.430 174.600 0.020 0.000 1.064 212 S CA 0.444 58.656 58.200 0.020 0.000 0.920 212 S CB 0.202 63.411 63.200 0.015 0.000 0.826 212 S HN 0.241 nan 8.310 nan 0.000 0.557 213 A N 0.000 122.835 122.820 0.025 0.000 2.254 213 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 213 A CA 0.000 52.053 52.037 0.026 0.000 0.836 213 A CB 0.000 19.001 19.000 0.001 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486