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 3gyx_1_J DATA FIRST_RESID 2 DATA SEQUENCE PTYVDPSKCD GCKGGEKTAC MYICPNDLMI LDPEEMKAFN QEPEACWECY DATA SEQUENCE SCIKICPQGA ITARPYADFA PMGGTCIPLR GSEDIMWTIK FRNGSVKRFK DATA SEQUENCE FPIRTTPEGS IKPFEGKPEA GDLENELLFT ETALTVPQVA LGQKAQIADA DATA SEQUENCE ETSQcWFDLP cEGGNR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.219 177.300 -0.134 0.000 1.155 2 P CA 0.000 62.924 63.100 -0.293 0.000 0.800 2 P CB 0.000 31.588 31.700 -0.187 0.000 0.726 3 T N -1.315 113.184 114.554 -0.092 0.000 2.907 3 T HA 0.757 5.107 4.350 -0.000 0.000 0.284 3 T C -0.540 174.178 174.700 0.031 0.000 1.004 3 T CA -0.583 61.454 62.100 -0.104 0.000 1.063 3 T CB 0.874 69.636 68.868 -0.177 0.000 0.992 3 T HN 0.509 nan 8.240 nan 0.000 0.483 4 Y N -0.657 119.599 120.300 -0.073 0.000 2.553 4 Y HA 0.748 5.298 4.550 -0.000 0.000 0.347 4 Y C -1.398 174.488 175.900 -0.023 0.000 1.019 4 Y CA -1.785 56.298 58.100 -0.028 0.000 1.032 4 Y CB 0.973 39.417 38.460 -0.027 0.000 1.284 4 Y HN 0.482 nan 8.280 nan 0.000 0.466 5 V N 2.717 122.693 119.914 0.104 0.000 2.394 5 V HA 0.151 4.271 4.120 -0.000 0.000 0.282 5 V C -0.432 175.729 176.094 0.112 0.000 1.031 5 V CA -0.601 61.713 62.300 0.023 0.000 0.881 5 V CB 1.225 33.083 31.823 0.057 0.000 0.982 5 V HN 0.843 nan 8.190 nan 0.000 0.451 6 D N 8.207 128.629 120.400 0.038 0.000 2.344 6 D HA 0.138 4.778 4.640 -0.000 0.000 0.253 6 D C -1.174 175.158 176.300 0.053 0.000 1.255 6 D CA -1.792 52.259 54.000 0.084 0.000 0.894 6 D CB 1.836 42.661 40.800 0.041 0.000 1.067 6 D HN 0.252 nan 8.370 nan 0.000 0.492 7 P HA -0.173 nan 4.420 nan 0.000 0.216 7 P C 1.210 178.526 177.300 0.027 0.000 1.150 7 P CA 0.990 64.115 63.100 0.042 0.000 0.837 7 P CB 0.052 31.774 31.700 0.037 0.000 0.786 8 S N -1.358 114.357 115.700 0.025 0.000 2.515 8 S HA 0.012 4.482 4.470 -0.000 0.000 0.231 8 S C 1.823 176.429 174.600 0.010 0.000 0.987 8 S CA 0.484 58.694 58.200 0.016 0.000 0.936 8 S CB -0.556 62.653 63.200 0.015 0.000 0.766 8 S HN 0.086 nan 8.310 nan 0.000 0.528 9 K N 0.300 120.705 120.400 0.009 0.000 2.202 9 K HA 0.201 4.521 4.320 -0.000 0.000 0.201 9 K C 1.133 177.731 176.600 -0.004 0.000 1.051 9 K CA 0.200 56.486 56.287 -0.002 0.000 0.977 9 K CB -0.497 31.997 32.500 -0.011 0.000 0.792 9 K HN 0.475 nan 8.250 nan 0.000 0.469 10 C N 3.470 122.771 119.300 0.002 0.000 2.689 10 C HA 0.049 4.509 4.460 -0.000 0.000 0.409 10 C C 0.768 175.762 174.990 0.007 0.000 1.293 10 C CA 0.058 59.078 59.018 0.003 0.000 2.136 10 C CB -0.060 27.688 27.740 0.014 0.000 2.719 10 C HN 0.604 nan 8.230 nan 0.000 0.644 11 D N 0.510 120.913 120.400 0.005 0.000 2.538 11 D HA 0.202 4.842 4.640 -0.000 0.000 0.241 11 D C 0.992 177.297 176.300 0.009 0.000 1.297 11 D CA 0.570 54.574 54.000 0.006 0.000 0.804 11 D CB -0.565 40.236 40.800 0.001 0.000 1.122 11 D HN 1.309 nan 8.370 nan 0.000 0.519 12 G N 0.273 109.081 108.800 0.013 0.000 2.143 12 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.248 12 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.248 12 G C 0.836 175.740 174.900 0.007 0.000 0.991 12 G CA -0.165 44.944 45.100 0.015 0.000 0.689 12 G HN 0.826 nan 8.290 nan 0.000 0.522 13 C N -1.126 118.174 119.300 0.001 0.000 4.167 13 C HA -0.211 4.249 4.460 -0.000 0.000 0.302 13 C C 2.155 177.140 174.990 -0.008 0.000 1.384 13 C CA 1.769 60.783 59.018 -0.006 0.000 2.041 13 C CB -1.948 25.788 27.740 -0.007 0.000 1.303 13 C HN 1.148 nan 8.230 nan 0.000 0.718 14 K N 0.554 120.950 120.400 -0.006 0.000 2.283 14 K HA 0.141 4.461 4.320 -0.000 0.000 0.202 14 K C 1.818 178.412 176.600 -0.011 0.000 1.048 14 K CA 1.613 57.896 56.287 -0.006 0.000 0.948 14 K CB -0.317 32.181 32.500 -0.003 0.000 0.742 14 K HN 0.560 nan 8.250 nan 0.000 0.458 15 G N 1.317 110.110 108.800 -0.013 0.000 2.637 15 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.215 15 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.215 15 G C 0.866 175.753 174.900 -0.021 0.000 1.289 15 G CA 0.592 45.682 45.100 -0.016 0.000 0.816 15 G HN 0.533 nan 8.290 nan 0.000 0.580 16 G N -0.309 108.475 108.800 -0.027 0.000 2.683 16 G HA2 0.346 4.306 3.960 -0.000 0.000 0.260 16 G HA3 0.346 4.306 3.960 -0.000 0.000 0.260 16 G C 1.047 175.923 174.900 -0.041 0.000 1.238 16 G CA 0.696 45.773 45.100 -0.038 0.000 0.934 16 G HN 0.454 nan 8.290 nan 0.000 0.534 17 E N -0.244 119.923 120.200 -0.054 0.000 2.051 17 E HA -0.085 4.265 4.350 -0.000 0.000 0.189 17 E C 0.868 177.433 176.600 -0.059 0.000 0.979 17 E CA 0.714 57.083 56.400 -0.053 0.000 0.803 17 E CB -0.363 29.302 29.700 -0.058 0.000 0.761 17 E HN 0.593 nan 8.360 nan 0.000 0.451 18 K N 1.341 121.685 120.400 -0.094 0.000 2.237 18 K HA 0.237 4.557 4.320 -0.000 0.000 0.270 18 K C -0.609 175.963 176.600 -0.046 0.000 1.015 18 K CA -0.272 55.954 56.287 -0.102 0.000 0.949 18 K CB 0.757 33.110 32.500 -0.244 0.000 0.976 18 K HN -0.286 nan 8.250 nan 0.000 0.472 19 T N 2.632 117.182 114.554 -0.006 0.000 2.992 19 T HA 0.175 4.525 4.350 -0.000 0.000 0.299 19 T C 1.341 176.076 174.700 0.059 0.000 1.027 19 T CA -0.199 61.911 62.100 0.017 0.000 1.001 19 T CB 0.795 69.673 68.868 0.018 0.000 1.005 19 T HN 0.711 nan 8.240 nan 0.000 0.599 20 A N 2.599 125.448 122.820 0.048 0.000 1.917 20 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 20 A C 2.590 180.253 177.584 0.133 0.000 1.182 20 A CA 2.087 54.189 52.037 0.109 0.000 0.633 20 A CB -1.264 17.770 19.000 0.058 0.000 0.819 20 A HN 1.031 nan 8.150 nan 0.000 0.448 21 C N -1.591 117.742 119.300 0.055 0.000 2.462 21 C HA -0.016 4.444 4.460 -0.000 0.000 0.278 21 C C 2.644 177.641 174.990 0.011 0.000 1.253 21 C CA 1.352 60.380 59.018 0.017 0.000 1.713 21 C CB -1.414 26.315 27.740 -0.019 0.000 2.049 21 C HN 0.632 nan 8.230 nan 0.000 0.477 22 M N -0.133 119.475 119.600 0.014 0.000 2.202 22 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 22 M C 2.258 178.584 176.300 0.043 0.000 1.063 22 M CA 2.105 57.405 55.300 0.000 0.000 1.097 22 M CB -0.458 32.139 32.600 -0.005 0.000 1.382 22 M HN 0.665 nan 8.290 nan 0.000 0.413 23 Y N 0.033 120.315 120.300 -0.029 0.000 2.243 23 Y HA -0.114 4.436 4.550 -0.000 0.000 0.293 23 Y C 1.769 177.662 175.900 -0.012 0.000 1.124 23 Y CA 1.552 59.640 58.100 -0.019 0.000 1.159 23 Y CB -0.115 38.336 38.460 -0.015 0.000 1.008 23 Y HN 0.235 nan 8.280 nan 0.000 0.527 24 I N -0.100 120.356 120.570 -0.190 0.000 2.852 24 I HA 0.007 4.177 4.170 -0.000 0.000 0.264 24 I C 0.760 176.775 176.117 -0.171 0.000 1.179 24 I CA 0.116 61.250 61.300 -0.276 0.000 1.480 24 I CB -0.310 37.664 38.000 -0.044 0.000 1.111 24 I HN 0.329 nan 8.210 nan 0.000 0.441 25 C N 4.073 123.313 119.300 -0.100 0.000 2.601 25 C HA 0.068 4.528 4.460 -0.000 0.000 0.405 25 C C -0.709 174.240 174.990 -0.068 0.000 1.441 25 C CA -1.015 57.970 59.018 -0.055 0.000 1.555 25 C CB -0.328 27.387 27.740 -0.042 0.000 2.450 25 C HN 0.325 nan 8.230 nan 0.000 0.614 26 P HA 0.017 nan 4.420 nan 0.000 0.237 26 P C 0.657 177.927 177.300 -0.049 0.000 1.178 26 P CA 1.061 64.131 63.100 -0.050 0.000 0.766 26 P CB -0.015 31.671 31.700 -0.022 0.000 0.876 27 N N -0.566 118.116 118.700 -0.029 0.000 2.170 27 N HA 0.028 4.768 4.740 -0.000 0.000 0.222 27 N C -0.190 175.303 175.510 -0.028 0.000 1.218 27 N CA 0.052 53.086 53.050 -0.026 0.000 0.889 27 N CB -0.318 38.169 38.487 0.001 0.000 1.083 27 N HN -0.249 nan 8.380 nan 0.000 0.520 28 D N -0.394 119.981 120.400 -0.042 0.000 2.907 28 D HA -0.177 4.463 4.640 -0.000 0.000 0.226 28 D C 0.508 176.773 176.300 -0.058 0.000 1.141 28 D CA 0.618 54.589 54.000 -0.050 0.000 0.779 28 D CB -1.167 39.609 40.800 -0.041 0.000 1.095 28 D HN 0.369 nan 8.370 nan 0.000 0.430 29 L N -0.997 120.193 121.223 -0.054 0.000 2.249 29 L HA 0.134 4.474 4.340 -0.000 0.000 0.207 29 L C 1.262 178.053 176.870 -0.133 0.000 1.090 29 L CA 0.290 55.091 54.840 -0.065 0.000 0.802 29 L CB -0.219 41.827 42.059 -0.022 0.000 0.947 29 L HN 0.121 nan 8.230 nan 0.000 0.453 30 M N 0.991 120.516 119.600 -0.126 0.000 2.185 30 M HA 0.337 4.817 4.480 -0.000 0.000 0.357 30 M C -0.583 175.588 176.300 -0.216 0.000 1.260 30 M CA 0.174 55.372 55.300 -0.170 0.000 1.124 30 M CB 1.379 33.919 32.600 -0.100 0.000 1.600 30 M HN -0.033 nan 8.290 nan 0.000 0.467 31 I N 3.411 123.766 120.570 -0.359 0.000 2.827 31 I HA 0.479 4.649 4.170 -0.000 0.000 0.298 31 I C -1.841 174.114 176.117 -0.270 0.000 1.235 31 I CA -1.020 60.087 61.300 -0.322 0.000 1.021 31 I CB 2.268 40.044 38.000 -0.373 0.000 1.259 31 I HN 0.614 nan 8.210 nan 0.000 0.427 32 L N 6.288 127.458 121.223 -0.088 0.000 2.307 32 L HA 0.499 4.839 4.340 -0.000 0.000 0.282 32 L C -0.600 176.328 176.870 0.096 0.000 1.051 32 L CA 0.126 54.977 54.840 0.018 0.000 0.804 32 L CB 1.043 43.113 42.059 0.017 0.000 1.197 32 L HN 0.532 nan 8.230 nan 0.000 0.431 33 D N 6.760 127.266 120.400 0.177 0.000 2.352 33 D HA 0.213 4.853 4.640 -0.000 0.000 0.245 33 D C -1.850 174.503 176.300 0.087 0.000 1.224 33 D CA -2.021 52.078 54.000 0.164 0.000 0.879 33 D CB 1.527 42.428 40.800 0.168 0.000 1.057 33 D HN 0.421 nan 8.370 nan 0.000 0.491 34 P HA -0.120 nan 4.420 nan 0.000 0.220 34 P C 0.869 178.189 177.300 0.033 0.000 1.152 34 P CA 0.911 64.035 63.100 0.041 0.000 0.812 34 P CB 0.380 32.101 31.700 0.035 0.000 0.792 35 E N 0.025 120.245 120.200 0.034 0.000 2.230 35 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 35 E C 1.876 178.488 176.600 0.021 0.000 0.987 35 E CA 0.927 57.340 56.400 0.023 0.000 0.841 35 E CB -0.777 28.935 29.700 0.019 0.000 0.783 35 E HN 0.040 nan 8.360 nan 0.000 0.481 36 E N 0.012 120.229 120.200 0.028 0.000 2.452 36 E HA 0.115 4.465 4.350 -0.000 0.000 0.197 36 E C 0.145 176.763 176.600 0.029 0.000 1.022 36 E CA 0.107 56.522 56.400 0.024 0.000 0.890 36 E CB 0.262 29.975 29.700 0.023 0.000 0.918 36 E HN 0.216 nan 8.360 nan 0.000 0.496 37 M N 0.705 120.326 119.600 0.035 0.000 2.393 37 M HA -0.237 4.243 4.480 -0.000 0.000 0.201 37 M C -0.711 175.613 176.300 0.040 0.000 0.403 37 M CA 1.241 56.561 55.300 0.033 0.000 0.471 37 M CB -1.975 30.637 32.600 0.021 0.000 1.669 37 M HN -0.049 nan 8.290 nan 0.000 0.864 38 K N -1.019 119.418 120.400 0.061 0.000 2.502 38 K HA 0.856 5.176 4.320 -0.000 0.000 0.257 38 K C -0.199 176.481 176.600 0.133 0.000 0.938 38 K CA -0.340 55.992 56.287 0.076 0.000 0.819 38 K CB 2.474 35.014 32.500 0.067 0.000 1.333 38 K HN 0.177 nan 8.250 nan 0.000 0.434 39 A N 1.875 124.770 122.820 0.125 0.000 2.269 39 A HA 0.928 5.248 4.320 -0.000 0.000 0.327 39 A C -0.832 176.915 177.584 0.271 0.000 1.112 39 A CA -0.545 51.578 52.037 0.142 0.000 0.865 39 A CB 0.343 19.359 19.000 0.026 0.000 1.227 39 A HN 0.706 nan 8.150 nan 0.000 0.498 40 F N -1.321 118.635 119.950 0.009 0.000 2.741 40 F HA 0.566 5.093 4.527 -0.000 0.000 0.313 40 F C -0.844 174.963 175.800 0.011 0.000 1.153 40 F CA -1.262 56.747 58.000 0.015 0.000 0.931 40 F CB 1.376 40.388 39.000 0.019 0.000 1.335 40 F HN 0.394 nan 8.300 nan 0.000 0.460 41 N N 1.791 120.558 118.700 0.111 0.000 2.462 41 N HA 0.123 4.863 4.740 -0.000 0.000 0.242 41 N C 0.358 175.925 175.510 0.095 0.000 1.010 41 N CA -0.139 52.914 53.050 0.004 0.000 0.939 41 N CB 1.526 40.042 38.487 0.048 0.000 1.127 41 N HN 0.937 nan 8.380 nan 0.000 0.509 42 Q N 1.266 121.013 119.800 -0.088 0.000 2.436 42 Q HA 0.014 4.354 4.340 -0.000 0.000 0.209 42 Q C -0.154 175.910 176.000 0.106 0.000 0.965 42 Q CA 1.091 56.944 55.803 0.083 0.000 0.910 42 Q CB 0.325 29.026 28.738 -0.063 0.000 0.980 42 Q HN 0.509 nan 8.270 nan 0.000 0.491 43 E N 0.314 120.552 120.200 0.063 0.000 3.011 43 E HA 0.159 4.509 4.350 -0.000 0.000 0.315 43 E C -2.415 174.225 176.600 0.065 0.000 1.176 43 E CA -1.718 54.720 56.400 0.064 0.000 0.819 43 E CB 1.244 30.972 29.700 0.047 0.000 1.508 43 E HN 0.010 nan 8.360 nan 0.000 0.381 44 P HA -0.164 nan 4.420 nan 0.000 0.222 44 P C 0.863 178.216 177.300 0.088 0.000 1.147 44 P CA 0.798 63.933 63.100 0.059 0.000 0.790 44 P CB 0.195 31.922 31.700 0.046 0.000 0.780 45 E N -0.357 119.905 120.200 0.103 0.000 2.463 45 E HA 0.097 4.447 4.350 -0.000 0.000 0.191 45 E C 0.806 177.499 176.600 0.154 0.000 1.083 45 E CA 0.301 56.786 56.400 0.143 0.000 0.872 45 E CB -0.375 29.392 29.700 0.112 0.000 0.966 45 E HN 0.146 nan 8.360 nan 0.000 0.491 46 A N 0.274 123.177 122.820 0.138 0.000 2.571 46 A HA 0.206 4.526 4.320 -0.000 0.000 0.274 46 A C 0.339 178.027 177.584 0.173 0.000 1.196 46 A CA -0.393 51.725 52.037 0.134 0.000 0.957 46 A CB -0.207 18.840 19.000 0.079 0.000 1.150 46 A HN 0.329 nan 8.150 nan 0.000 0.539 47 C N 0.052 119.476 119.300 0.207 0.000 2.482 47 C HA 0.382 4.842 4.460 -0.000 0.000 0.378 47 C C 0.932 176.165 174.990 0.405 0.000 1.284 47 C CA -0.221 58.930 59.018 0.221 0.000 1.826 47 C CB -1.034 26.760 27.740 0.091 0.000 2.473 47 C HN 0.700 nan 8.230 nan 0.000 0.562 48 W N 3.438 124.841 121.300 0.172 0.000 3.256 48 W HA 0.216 4.876 4.660 0.000 0.000 0.269 48 W C 1.217 177.890 176.519 0.256 0.000 1.310 48 W CA 0.151 57.623 57.345 0.211 0.000 1.673 48 W CB -0.505 29.030 29.460 0.126 0.000 1.115 48 W HN 0.873 nan 8.180 nan 0.000 0.686 49 E N -0.679 119.684 120.200 0.272 0.000 2.269 49 E HA -0.326 4.024 4.350 -0.000 0.000 0.223 49 E C 1.389 178.137 176.600 0.247 0.000 1.244 49 E CA 0.657 57.174 56.400 0.195 0.000 0.713 49 E CB -1.663 28.156 29.700 0.200 0.000 1.178 49 E HN 0.522 nan 8.360 nan 0.000 0.370 50 C N -2.196 117.259 119.300 0.258 0.000 2.500 50 C HA 0.050 4.510 4.460 -0.000 0.000 0.273 50 C C 1.291 176.499 174.990 0.363 0.000 1.428 50 C CA 0.318 59.487 59.018 0.253 0.000 1.766 50 C CB -0.740 27.244 27.740 0.407 0.000 1.817 50 C HN 0.726 nan 8.230 nan 0.000 0.543 51 Y N 0.533 120.886 120.300 0.089 0.000 4.929 51 Y HA -0.306 4.244 4.550 0.000 0.000 0.253 51 Y C 1.969 177.910 175.900 0.070 0.000 0.946 51 Y CA 0.780 58.935 58.100 0.093 0.000 1.905 51 Y CB -2.297 36.273 38.460 0.183 0.000 1.400 51 Y HN 0.439 nan 8.280 nan 0.000 0.531 52 S N -0.501 115.308 115.700 0.181 0.000 2.374 52 S HA -0.328 4.142 4.470 -0.000 0.000 0.227 52 S C 2.129 176.760 174.600 0.051 0.000 1.037 52 S CA 1.706 59.973 58.200 0.112 0.000 1.024 52 S CB -0.785 62.472 63.200 0.095 0.000 0.861 52 S HN 0.790 nan 8.310 nan 0.000 0.456 53 C N 1.366 120.672 119.300 0.011 0.000 2.446 53 C HA 0.107 4.567 4.460 -0.000 0.000 0.277 53 C C 2.322 177.278 174.990 -0.057 0.000 1.275 53 C CA 0.032 59.033 59.018 -0.028 0.000 1.727 53 C CB -1.650 26.056 27.740 -0.056 0.000 2.010 53 C HN 0.507 nan 8.230 nan 0.000 0.486 54 I N 1.557 122.064 120.570 -0.105 0.000 2.226 54 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 54 I C 2.836 178.916 176.117 -0.060 0.000 1.100 54 I CA 1.782 62.997 61.300 -0.142 0.000 1.374 54 I CB -0.491 37.329 38.000 -0.300 0.000 1.057 54 I HN 0.373 nan 8.210 nan 0.000 0.413 55 K N 0.443 120.846 120.400 0.004 0.000 2.148 55 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 55 K C 2.095 178.689 176.600 -0.009 0.000 1.050 55 K CA 1.207 57.495 56.287 0.001 0.000 0.942 55 K CB 0.033 32.564 32.500 0.052 0.000 0.724 55 K HN 0.347 nan 8.250 nan 0.000 0.446 56 I N 0.312 120.884 120.570 0.004 0.000 3.035 56 I HA -0.069 4.101 4.170 -0.000 0.000 0.271 56 I C 0.469 176.586 176.117 -0.000 0.000 1.190 56 I CA -0.173 61.137 61.300 0.017 0.000 1.472 56 I CB 0.400 38.431 38.000 0.052 0.000 1.116 56 I HN 0.114 nan 8.210 nan 0.000 0.443 57 C N 3.803 123.091 119.300 -0.020 0.000 2.601 57 C HA 0.060 4.520 4.460 -0.000 0.000 0.405 57 C C -0.483 174.490 174.990 -0.029 0.000 1.441 57 C CA -1.162 57.839 59.018 -0.028 0.000 1.555 57 C CB 0.011 27.721 27.740 -0.049 0.000 2.450 57 C HN 0.301 nan 8.230 nan 0.000 0.614 58 P HA -0.118 nan 4.420 nan 0.000 0.216 58 P C 1.173 178.458 177.300 -0.025 0.000 1.150 58 P CA 1.486 64.573 63.100 -0.022 0.000 0.837 58 P CB 0.004 31.693 31.700 -0.018 0.000 0.786 59 Q N -1.365 118.419 119.800 -0.026 0.000 2.403 59 Q HA 0.196 4.536 4.340 -0.000 0.000 0.203 59 Q C 1.141 177.120 176.000 -0.036 0.000 0.932 59 Q CA 0.683 56.470 55.803 -0.026 0.000 0.945 59 Q CB -0.693 28.033 28.738 -0.020 0.000 1.045 59 Q HN 0.249 nan 8.270 nan 0.000 0.511 60 G N 1.509 110.281 108.800 -0.046 0.000 2.371 60 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.299 60 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.299 60 G C 0.736 175.592 174.900 -0.073 0.000 1.014 60 G CA 0.514 45.577 45.100 -0.062 0.000 1.097 60 G HN 0.483 nan 8.290 nan 0.000 0.512 61 A N -0.753 122.021 122.820 -0.077 0.000 2.220 61 A HA 0.608 4.928 4.320 -0.000 0.000 0.211 61 A C 1.075 178.568 177.584 -0.152 0.000 1.176 61 A CA 0.561 52.549 52.037 -0.083 0.000 0.834 61 A CB 0.291 19.262 19.000 -0.049 0.000 0.868 61 A HN 0.736 nan 8.150 nan 0.000 0.488 62 I N 1.679 122.138 120.570 -0.186 0.000 2.336 62 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 62 I C 0.159 176.054 176.117 -0.370 0.000 0.991 62 I CA -0.301 60.826 61.300 -0.289 0.000 1.227 62 I CB 1.813 39.682 38.000 -0.219 0.000 1.366 62 I HN 0.192 nan 8.210 nan 0.000 0.466 63 T N 2.111 116.309 114.554 -0.594 0.000 2.907 63 T HA 0.819 5.169 4.350 -0.000 0.000 0.290 63 T C -0.522 173.864 174.700 -0.523 0.000 1.066 63 T CA -1.038 60.760 62.100 -0.503 0.000 1.012 63 T CB 1.997 70.656 68.868 -0.348 0.000 1.184 63 T HN 0.598 nan 8.240 nan 0.000 0.522 64 A N 1.529 124.178 122.820 -0.285 0.000 2.256 64 A HA 0.646 4.966 4.320 -0.000 0.000 0.317 64 A C 0.263 177.879 177.584 0.052 0.000 1.318 64 A CA -0.793 51.151 52.037 -0.156 0.000 0.894 64 A CB 0.365 19.238 19.000 -0.211 0.000 1.165 64 A HN 0.664 nan 8.150 nan 0.000 0.525 65 R N 3.609 124.210 120.500 0.168 0.000 2.248 65 R HA 0.269 4.609 4.340 -0.000 0.000 0.337 65 R C -2.814 173.440 176.300 -0.076 0.000 1.085 65 R CA -1.769 54.387 56.100 0.094 0.000 0.934 65 R CB 0.221 30.551 30.300 0.050 0.000 1.034 65 R HN 0.383 nan 8.270 nan 0.000 0.465 66 P HA -0.026 nan 4.420 nan 0.000 0.268 66 P C -0.770 176.391 177.300 -0.232 0.000 1.205 66 P CA -0.035 62.978 63.100 -0.143 0.000 0.771 66 P CB 0.130 31.823 31.700 -0.013 0.000 0.858 67 Y N 0.752 120.868 120.300 -0.307 0.000 2.922 67 Y HA -0.121 4.429 4.550 -0.000 0.000 0.374 67 Y C 1.892 177.490 175.900 -0.502 0.000 1.255 67 Y CA 0.497 58.315 58.100 -0.470 0.000 1.624 67 Y CB -0.920 37.062 38.460 -0.797 0.000 1.122 67 Y HN 0.448 nan 8.280 nan 0.000 0.552 68 A N 2.830 125.557 122.820 -0.155 0.000 2.066 68 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 68 A C 1.833 179.368 177.584 -0.081 0.000 1.157 68 A CA 1.260 53.231 52.037 -0.110 0.000 0.670 68 A CB -0.325 18.636 19.000 -0.066 0.000 0.804 68 A HN 0.846 nan 8.150 nan 0.000 0.453 69 D N -1.373 118.983 120.400 -0.074 0.000 2.340 69 D HA 0.036 4.676 4.640 -0.000 0.000 0.220 69 D C 0.741 177.116 176.300 0.124 0.000 1.039 69 D CA 0.705 54.721 54.000 0.027 0.000 0.866 69 D CB -0.206 40.642 40.800 0.080 0.000 0.913 69 D HN 0.627 nan 8.370 nan 0.000 0.523 70 F N -1.383 118.613 119.950 0.076 0.000 2.959 70 F HA 0.536 5.063 4.527 -0.000 0.000 0.393 70 F C -0.210 175.626 175.800 0.060 0.000 0.957 70 F CA -0.881 57.151 58.000 0.052 0.000 1.049 70 F CB 0.048 39.064 39.000 0.026 0.000 1.189 70 F HN 0.051 nan 8.300 nan 0.000 0.563 71 A N 4.047 126.811 122.820 -0.094 0.000 2.271 71 A HA 0.757 5.077 4.320 -0.000 0.000 0.317 71 A C -2.426 175.164 177.584 0.010 0.000 1.245 71 A CA -1.559 50.498 52.037 0.033 0.000 0.857 71 A CB -0.025 18.948 19.000 -0.045 0.000 1.175 71 A HN 0.129 nan 8.150 nan 0.000 0.512 72 P HA 0.184 nan 4.420 nan 0.000 0.272 72 P C -0.056 177.257 177.300 0.021 0.000 1.240 72 P CA -0.080 63.042 63.100 0.037 0.000 0.791 72 P CB 0.432 32.165 31.700 0.055 0.000 0.978 73 M N 0.052 119.661 119.600 0.014 0.000 2.232 73 M HA 0.300 4.780 4.480 -0.000 0.000 0.321 73 M C 1.486 177.800 176.300 0.023 0.000 1.101 73 M CA 1.314 56.619 55.300 0.007 0.000 1.181 73 M CB -0.078 32.522 32.600 -0.001 0.000 1.432 73 M HN 0.797 nan 8.290 nan 0.000 0.457 74 G N 0.421 109.236 108.800 0.023 0.000 2.232 74 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.226 74 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.226 74 G C 0.287 175.211 174.900 0.039 0.000 0.996 74 G CA -0.305 44.818 45.100 0.038 0.000 0.626 74 G HN 1.092 nan 8.290 nan 0.000 0.509 75 G N -0.068 108.745 108.800 0.022 0.000 2.372 75 G HA2 0.666 4.626 3.960 -0.000 0.000 0.283 75 G HA3 0.666 4.626 3.960 -0.000 0.000 0.283 75 G C -0.234 174.674 174.900 0.014 0.000 1.177 75 G CA 0.932 46.025 45.100 -0.010 0.000 0.842 75 G HN 1.260 nan 8.290 nan 0.000 0.503 76 T N -0.366 114.192 114.554 0.007 0.000 3.097 76 T HA 0.415 4.765 4.350 -0.000 0.000 0.332 76 T C -1.038 173.718 174.700 0.094 0.000 1.269 76 T CA -0.600 61.543 62.100 0.072 0.000 1.076 76 T CB 0.723 69.645 68.868 0.090 0.000 1.209 76 T HN 0.656 nan 8.240 nan 0.000 0.474 77 C N 5.256 124.678 119.300 0.203 0.000 2.319 77 C HA 0.700 5.160 4.460 -0.000 0.000 0.323 77 C C -0.123 175.146 174.990 0.465 0.000 1.277 77 C CA -0.861 58.343 59.018 0.309 0.000 1.517 77 C CB -0.470 27.413 27.740 0.238 0.000 2.206 77 C HN 0.831 nan 8.230 nan 0.000 0.486 78 I N 6.130 126.914 120.570 0.356 0.000 2.390 78 I HA 0.327 4.497 4.170 -0.000 0.000 0.283 78 I C -2.111 173.990 176.117 -0.026 0.000 1.016 78 I CA -1.595 59.817 61.300 0.187 0.000 1.151 78 I CB 1.489 39.538 38.000 0.081 0.000 1.293 78 I HN 0.407 nan 8.210 nan 0.000 0.458 79 P HA 0.307 nan 4.420 nan 0.000 0.276 79 P C -0.900 176.120 177.300 -0.467 0.000 1.252 79 P CA -0.476 62.042 63.100 -0.971 0.000 0.802 79 P CB 1.900 32.856 31.700 -1.240 0.000 1.035 80 L N 1.076 122.025 121.223 -0.458 0.000 2.529 80 L HA 0.367 4.707 4.340 -0.000 0.000 0.260 80 L C 0.125 176.866 176.870 -0.216 0.000 0.997 80 L CA -0.509 54.183 54.840 -0.246 0.000 0.885 80 L CB 1.066 43.026 42.059 -0.165 0.000 1.185 80 L HN 0.301 nan 8.230 nan 0.000 0.442 81 R N 2.148 122.547 120.500 -0.169 0.000 2.265 81 R HA 0.504 4.844 4.340 -0.000 0.000 0.314 81 R C 0.227 176.492 176.300 -0.058 0.000 1.053 81 R CA 0.110 56.147 56.100 -0.106 0.000 0.931 81 R CB 1.363 31.620 30.300 -0.072 0.000 1.024 81 R HN 0.696 nan 8.270 nan 0.000 0.457 82 G N 0.422 109.200 108.800 -0.037 0.000 2.574 82 G HA2 0.028 3.988 3.960 -0.000 0.000 0.248 82 G HA3 0.028 3.988 3.960 -0.000 0.000 0.248 82 G C 0.691 175.589 174.900 -0.003 0.000 1.422 82 G CA 0.026 45.115 45.100 -0.019 0.000 1.051 82 G HN 0.643 nan 8.290 nan 0.000 0.560 83 S N -1.660 114.042 115.700 0.003 0.000 2.486 83 S HA 0.058 4.528 4.470 -0.000 0.000 0.220 83 S C 1.364 175.975 174.600 0.018 0.000 1.011 83 S CA 1.179 59.385 58.200 0.010 0.000 0.921 83 S CB -0.003 63.200 63.200 0.006 0.000 0.785 83 S HN 0.769 nan 8.310 nan 0.000 0.517 84 E N 0.842 121.055 120.200 0.021 0.000 2.603 84 E HA 0.182 4.532 4.350 -0.000 0.000 0.224 84 E C -0.836 175.791 176.600 0.045 0.000 0.896 84 E CA -0.142 56.277 56.400 0.032 0.000 1.224 84 E CB 0.276 29.992 29.700 0.027 0.000 1.206 84 E HN 0.557 nan 8.360 nan 0.000 0.576 85 D N 1.030 121.454 120.400 0.040 0.000 2.859 85 D HA 0.294 4.934 4.640 -0.000 0.000 0.223 85 D C -1.049 175.273 176.300 0.036 0.000 1.218 85 D CA -0.601 53.433 54.000 0.057 0.000 0.850 85 D CB 1.601 42.430 40.800 0.049 0.000 1.656 85 D HN 0.131 nan 8.370 nan 0.000 0.484 86 I N 0.960 121.574 120.570 0.073 0.000 2.392 86 I HA 0.373 4.543 4.170 -0.000 0.000 0.295 86 I C -0.487 175.609 176.117 -0.036 0.000 0.985 86 I CA -0.832 60.470 61.300 0.005 0.000 1.221 86 I CB 0.965 39.007 38.000 0.069 0.000 1.366 86 I HN 0.301 nan 8.210 nan 0.000 0.467 87 M N 6.647 126.153 119.600 -0.157 0.000 2.336 87 M HA 0.316 4.796 4.480 -0.000 0.000 0.342 87 M C -1.642 174.526 176.300 -0.219 0.000 1.128 87 M CA -0.312 54.911 55.300 -0.128 0.000 1.016 87 M CB 1.538 34.079 32.600 -0.100 0.000 1.665 87 M HN 0.494 nan 8.290 nan 0.000 0.445 88 W N 0.663 121.967 121.300 0.007 0.000 2.736 88 W HA 0.529 5.189 4.660 -0.000 0.000 0.335 88 W C -0.212 176.352 176.519 0.075 0.000 1.059 88 W CA -0.468 56.926 57.345 0.082 0.000 1.226 88 W CB 2.019 31.585 29.460 0.176 0.000 1.416 88 W HN 0.401 nan 8.180 nan 0.000 0.505 89 T N 4.536 119.295 114.554 0.342 0.000 2.890 89 T HA 0.511 4.861 4.350 -0.000 0.000 0.295 89 T C -0.995 173.850 174.700 0.241 0.000 0.993 89 T CA -0.616 61.613 62.100 0.215 0.000 0.979 89 T CB 0.097 69.026 68.868 0.102 0.000 0.967 89 T HN 0.224 nan 8.240 nan 0.000 0.441 90 I N 4.849 125.550 120.570 0.218 0.000 2.315 90 I HA 0.403 4.573 4.170 -0.000 0.000 0.291 90 I C 0.309 176.499 176.117 0.123 0.000 1.006 90 I CA -0.666 60.717 61.300 0.139 0.000 1.265 90 I CB 1.122 39.205 38.000 0.138 0.000 1.387 90 I HN 0.632 nan 8.210 nan 0.000 0.475 91 K N 6.567 126.991 120.400 0.041 0.000 2.367 91 K HA 0.503 4.823 4.320 -0.000 0.000 0.263 91 K C -0.825 175.791 176.600 0.026 0.000 1.000 91 K CA -0.397 55.949 56.287 0.098 0.000 0.891 91 K CB 1.465 34.019 32.500 0.089 0.000 1.117 91 K HN 0.229 nan 8.250 nan 0.000 0.443 92 F N 1.370 121.355 119.950 0.058 0.000 2.380 92 F HA 0.226 4.753 4.527 0.000 0.000 0.325 92 F C 2.110 177.937 175.800 0.046 0.000 1.136 92 F CA -0.359 57.673 58.000 0.053 0.000 1.171 92 F CB 0.822 39.849 39.000 0.045 0.000 1.230 92 F HN 0.517 nan 8.300 nan 0.000 0.554 93 R N 1.346 121.979 120.500 0.222 0.000 2.103 93 R HA -0.244 4.096 4.340 -0.000 0.000 0.242 93 R C 1.623 178.002 176.300 0.131 0.000 1.142 93 R CA 2.390 58.574 56.100 0.140 0.000 0.960 93 R CB -0.393 29.979 30.300 0.119 0.000 0.858 93 R HN 0.846 nan 8.270 nan 0.000 0.439 94 N N -1.464 117.330 118.700 0.156 0.000 2.396 94 N HA 0.019 4.759 4.740 -0.000 0.000 0.180 94 N C 1.224 176.782 175.510 0.080 0.000 1.028 94 N CA 1.473 54.580 53.050 0.094 0.000 0.893 94 N CB 0.235 38.759 38.487 0.062 0.000 0.967 94 N HN 0.412 nan 8.380 nan 0.000 0.440 95 G N -0.839 108.031 108.800 0.116 0.000 2.617 95 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.197 95 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.197 95 G C 0.078 175.037 174.900 0.098 0.000 1.017 95 G CA 0.015 45.169 45.100 0.091 0.000 0.713 95 G HN 0.767 nan 8.290 nan 0.000 0.481 96 S N 0.131 115.873 115.700 0.071 0.000 2.566 96 S HA 0.536 5.006 4.470 -0.000 0.000 0.280 96 S C 0.112 174.806 174.600 0.156 0.000 1.343 96 S CA 0.390 58.603 58.200 0.020 0.000 1.036 96 S CB 2.020 65.124 63.200 -0.160 0.000 0.866 96 S HN 1.209 nan 8.310 nan 0.000 0.526 97 V N 2.438 122.415 119.914 0.105 0.000 2.823 97 V HA 0.582 4.702 4.120 -0.000 0.000 0.312 97 V C -0.269 175.885 176.094 0.100 0.000 1.072 97 V CA -0.884 61.513 62.300 0.161 0.000 0.937 97 V CB 2.070 33.946 31.823 0.087 0.000 1.013 97 V HN 0.949 nan 8.190 nan 0.000 0.430 98 K N 3.345 123.828 120.400 0.139 0.000 2.371 98 K HA 0.751 5.071 4.320 -0.000 0.000 0.251 98 K C -1.134 175.354 176.600 -0.186 0.000 0.934 98 K CA -0.924 55.338 56.287 -0.042 0.000 0.798 98 K CB 3.153 35.710 32.500 0.095 0.000 1.204 98 K HN 0.564 nan 8.250 nan 0.000 0.427 99 R N 1.707 121.915 120.500 -0.485 0.000 2.750 99 R HA 0.599 4.939 4.340 -0.000 0.000 0.281 99 R C -1.024 174.791 176.300 -0.808 0.000 0.972 99 R CA -0.655 55.198 56.100 -0.412 0.000 0.912 99 R CB 1.312 31.489 30.300 -0.205 0.000 1.187 99 R HN 0.416 nan 8.270 nan 0.000 0.464 100 F N 0.206 120.126 119.950 -0.050 0.000 2.643 100 F HA 0.511 5.038 4.527 -0.000 0.000 0.314 100 F C -0.343 175.215 175.800 -0.404 0.000 1.096 100 F CA -0.970 56.867 58.000 -0.271 0.000 0.953 100 F CB 2.265 41.037 39.000 -0.381 0.000 1.345 100 F HN 0.105 nan 8.300 nan 0.000 0.468 101 K N 2.179 122.313 120.400 -0.444 0.000 2.581 101 K HA 0.552 4.872 4.320 -0.000 0.000 0.249 101 K C -2.254 174.079 176.600 -0.444 0.000 0.966 101 K CA -0.329 55.746 56.287 -0.354 0.000 0.811 101 K CB 1.346 33.769 32.500 -0.128 0.000 1.223 101 K HN 0.599 nan 8.250 nan 0.000 0.438 102 F N 4.337 124.391 119.950 0.173 0.000 2.540 102 F HA 0.443 4.970 4.527 -0.000 0.000 0.317 102 F C -1.901 173.954 175.800 0.092 0.000 1.104 102 F CA -2.291 55.784 58.000 0.124 0.000 0.913 102 F CB 1.769 40.845 39.000 0.127 0.000 1.170 102 F HN 0.334 nan 8.300 nan 0.000 0.450 103 P HA 0.108 nan 4.420 nan 0.000 0.269 103 P C 0.271 177.660 177.300 0.149 0.000 1.209 103 P CA 0.184 63.376 63.100 0.154 0.000 0.776 103 P CB 1.321 33.090 31.700 0.115 0.000 0.876 104 I N -0.902 119.734 120.570 0.109 0.000 4.471 104 I HA 0.437 4.607 4.170 -0.000 0.000 0.326 104 I C 0.653 176.809 176.117 0.065 0.000 1.300 104 I CA 0.013 61.370 61.300 0.094 0.000 1.237 104 I CB 0.606 38.665 38.000 0.098 0.000 1.195 104 I HN 0.158 nan 8.210 nan 0.000 0.427 105 R N 0.791 121.324 120.500 0.055 0.000 2.594 105 R HA 0.306 4.646 4.340 -0.000 0.000 0.265 105 R C -0.033 176.288 176.300 0.036 0.000 1.070 105 R CA 0.433 56.557 56.100 0.041 0.000 0.909 105 R CB 1.600 31.922 30.300 0.036 0.000 1.243 105 R HN 0.197 nan 8.270 nan 0.000 0.455 106 T N -2.156 112.416 114.554 0.030 0.000 3.069 106 T HA 0.119 4.469 4.350 -0.000 0.000 0.252 106 T C 0.462 175.174 174.700 0.021 0.000 1.053 106 T CA 0.493 62.609 62.100 0.026 0.000 0.964 106 T CB 0.072 68.955 68.868 0.025 0.000 1.005 106 T HN 0.596 nan 8.240 nan 0.000 0.532 107 T N 0.262 114.828 114.554 0.020 0.000 2.916 107 T HA 0.695 5.045 4.350 -0.000 0.000 0.292 107 T C -3.169 171.540 174.700 0.015 0.000 1.055 107 T CA -2.069 60.041 62.100 0.016 0.000 1.009 107 T CB 1.908 70.784 68.868 0.014 0.000 1.118 107 T HN -0.100 nan 8.240 nan 0.000 0.497 108 P HA 0.151 nan 4.420 nan 0.000 0.271 108 P C -0.142 177.164 177.300 0.009 0.000 1.233 108 P CA -0.337 62.769 63.100 0.010 0.000 0.789 108 P CB 0.491 32.195 31.700 0.007 0.000 0.951 109 E N 0.230 120.435 120.200 0.009 0.000 2.392 109 E HA 0.144 4.494 4.350 -0.000 0.000 0.264 109 E C 1.255 177.857 176.600 0.004 0.000 1.024 109 E CA 0.974 57.379 56.400 0.009 0.000 0.903 109 E CB 0.020 29.726 29.700 0.010 0.000 0.963 109 E HN 0.782 nan 8.360 nan 0.000 0.432 110 G N 2.992 111.794 108.800 0.003 0.000 2.189 110 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.267 110 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.267 110 G C 0.851 175.746 174.900 -0.008 0.000 0.975 110 G CA 1.120 46.218 45.100 -0.003 0.000 0.644 110 G HN 0.642 nan 8.290 nan 0.000 0.537 111 S N -0.514 115.183 115.700 -0.005 0.000 2.562 111 S HA 0.372 4.842 4.470 -0.000 0.000 0.221 111 S C 1.099 175.693 174.600 -0.010 0.000 0.975 111 S CA 0.179 58.376 58.200 -0.005 0.000 0.918 111 S CB 0.006 63.207 63.200 0.001 0.000 0.772 111 S HN 0.552 nan 8.310 nan 0.000 0.531 112 I N 2.773 123.334 120.570 -0.016 0.000 2.581 112 I HA 0.102 4.272 4.170 -0.000 0.000 0.285 112 I C 0.565 176.653 176.117 -0.048 0.000 1.129 112 I CA 0.204 61.488 61.300 -0.025 0.000 1.397 112 I CB 0.335 38.317 38.000 -0.029 0.000 1.399 112 I HN 0.017 nan 8.210 nan 0.000 0.537 113 K N 9.853 130.229 120.400 -0.040 0.000 2.354 113 K HA 0.292 4.612 4.320 -0.000 0.000 0.257 113 K C -1.507 175.048 176.600 -0.075 0.000 1.062 113 K CA -1.702 54.550 56.287 -0.058 0.000 0.971 113 K CB 1.392 33.882 32.500 -0.018 0.000 1.305 113 K HN 0.318 nan 8.250 nan 0.000 0.449 114 P HA -0.119 nan 4.420 nan 0.000 0.216 114 P C 0.782 178.055 177.300 -0.045 0.000 1.150 114 P CA 1.264 64.206 63.100 -0.263 0.000 0.837 114 P CB 0.140 31.424 31.700 -0.693 0.000 0.786 115 F N -1.089 118.885 119.950 0.040 0.000 2.704 115 F HA 0.215 4.742 4.527 -0.000 0.000 0.304 115 F C 1.028 176.855 175.800 0.046 0.000 1.094 115 F CA -0.938 57.075 58.000 0.022 0.000 1.275 115 F CB -0.002 38.943 39.000 -0.091 0.000 1.073 115 F HN -0.146 nan 8.300 nan 0.000 0.586 116 E N 1.427 121.736 120.200 0.180 0.000 2.729 116 E HA 0.126 4.476 4.350 -0.000 0.000 0.246 116 E C 1.025 177.697 176.600 0.120 0.000 0.984 116 E CA 0.841 57.312 56.400 0.118 0.000 0.951 116 E CB 0.050 29.791 29.700 0.068 0.000 0.914 116 E HN 0.440 nan 8.360 nan 0.000 0.509 117 G N 4.472 113.333 108.800 0.102 0.000 2.323 117 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.292 117 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.292 117 G C -0.311 174.655 174.900 0.110 0.000 1.040 117 G CA 0.494 45.646 45.100 0.086 0.000 0.942 117 G HN 0.376 nan 8.290 nan 0.000 0.506 118 K N 0.284 120.778 120.400 0.156 0.000 2.259 118 K HA 0.469 4.789 4.320 -0.000 0.000 0.252 118 K C -2.113 174.602 176.600 0.191 0.000 0.936 118 K CA -1.934 54.479 56.287 0.211 0.000 0.810 118 K CB 1.986 34.726 32.500 0.400 0.000 1.143 118 K HN 0.067 nan 8.250 nan 0.000 0.427 119 P HA -0.074 nan 4.420 nan 0.000 0.261 119 P C -0.223 177.177 177.300 0.167 0.000 1.173 119 P CA 0.284 63.463 63.100 0.132 0.000 0.760 119 P CB 0.338 32.097 31.700 0.099 0.000 0.783 120 E N 1.736 121.975 120.200 0.065 0.000 2.374 120 E HA 0.417 4.767 4.350 -0.000 0.000 0.260 120 E C -0.135 176.474 176.600 0.016 0.000 1.101 120 E CA -1.115 55.280 56.400 -0.008 0.000 0.907 120 E CB 0.484 30.157 29.700 -0.044 0.000 1.014 120 E HN 0.454 nan 8.360 nan 0.000 0.427 121 A N 2.180 124.969 122.820 -0.052 0.000 2.583 121 A HA 0.190 4.510 4.320 -0.000 0.000 0.249 121 A C 0.738 178.326 177.584 0.007 0.000 1.035 121 A CA 0.674 52.702 52.037 -0.014 0.000 0.777 121 A CB -0.311 18.640 19.000 -0.081 0.000 0.942 121 A HN 0.745 nan 8.150 nan 0.000 0.516 122 G N 1.219 110.038 108.800 0.033 0.000 3.086 122 G HA2 0.345 4.305 3.960 -0.000 0.000 0.159 122 G HA3 0.345 4.305 3.960 -0.000 0.000 0.159 122 G C -0.210 174.696 174.900 0.010 0.000 1.654 122 G CA 0.146 45.258 45.100 0.020 0.000 1.078 122 G HN 0.726 nan 8.290 nan 0.000 0.558 123 D N -0.169 120.237 120.400 0.011 0.000 2.351 123 D HA 0.183 4.823 4.640 -0.000 0.000 0.251 123 D C 1.519 177.824 176.300 0.008 0.000 1.137 123 D CA -0.154 53.850 54.000 0.006 0.000 0.879 123 D CB 1.331 42.134 40.800 0.005 0.000 1.181 123 D HN 0.083 nan 8.370 nan 0.000 0.448 124 L N 2.784 124.009 121.223 0.004 0.000 2.291 124 L HA -0.054 4.286 4.340 -0.000 0.000 0.214 124 L C 1.726 178.599 176.870 0.005 0.000 1.120 124 L CA 0.771 55.614 54.840 0.004 0.000 0.799 124 L CB 0.051 42.110 42.059 -0.000 0.000 0.925 124 L HN 0.396 nan 8.230 nan 0.000 0.446 125 E N -0.165 120.037 120.200 0.004 0.000 2.447 125 E HA -0.018 4.332 4.350 -0.000 0.000 0.195 125 E C 0.422 177.024 176.600 0.004 0.000 1.028 125 E CA -0.105 56.297 56.400 0.003 0.000 0.876 125 E CB 0.134 29.835 29.700 0.002 0.000 0.885 125 E HN 0.520 nan 8.360 nan 0.000 0.500 126 N N -0.485 118.218 118.700 0.005 0.000 2.476 126 N HA 0.064 4.804 4.740 -0.000 0.000 0.287 126 N C 0.522 176.036 175.510 0.006 0.000 1.262 126 N CA -0.223 52.830 53.050 0.005 0.000 0.980 126 N CB 0.352 38.842 38.487 0.004 0.000 1.163 126 N HN -0.281 nan 8.380 nan 0.000 0.592 127 E N -0.645 119.558 120.200 0.004 0.000 2.474 127 E HA 0.216 4.566 4.350 -0.000 0.000 0.195 127 E C -0.201 176.401 176.600 0.004 0.000 1.039 127 E CA -0.162 56.241 56.400 0.004 0.000 0.881 127 E CB -0.124 29.577 29.700 0.001 0.000 0.970 127 E HN 0.488 nan 8.360 nan 0.000 0.486 128 L N 1.909 123.134 121.223 0.004 0.000 2.360 128 L HA 0.064 4.404 4.340 -0.000 0.000 0.276 128 L C 0.163 177.039 176.870 0.010 0.000 1.121 128 L CA -0.519 54.321 54.840 -0.000 0.000 0.845 128 L CB 0.300 42.358 42.059 -0.000 0.000 1.143 128 L HN -0.146 nan 8.230 nan 0.000 0.452 129 L N 3.259 124.476 121.223 -0.009 0.000 2.453 129 L HA 0.044 4.384 4.340 -0.000 0.000 0.261 129 L C 1.000 177.852 176.870 -0.031 0.000 1.179 129 L CA 0.226 55.064 54.840 -0.003 0.000 0.813 129 L CB 0.286 42.311 42.059 -0.057 0.000 1.110 129 L HN 0.528 nan 8.230 nan 0.000 0.466 130 F N -0.597 119.345 119.950 -0.014 0.000 2.287 130 F HA -0.191 4.336 4.527 0.000 0.000 0.301 130 F C 1.788 177.581 175.800 -0.012 0.000 1.069 130 F CA 1.365 59.347 58.000 -0.030 0.000 1.372 130 F CB -1.282 37.675 39.000 -0.071 0.000 1.056 130 F HN 0.577 nan 8.300 nan 0.000 0.523 131 T N -2.753 111.405 114.554 -0.661 0.000 3.035 131 T HA 0.104 4.454 4.350 -0.000 0.000 0.259 131 T C 0.585 175.170 174.700 -0.191 0.000 1.078 131 T CA 0.076 61.907 62.100 -0.448 0.000 1.132 131 T CB -0.463 68.079 68.868 -0.543 0.000 0.900 131 T HN 0.422 nan 8.240 nan 0.000 0.480 132 E N 1.538 121.645 120.200 -0.155 0.000 2.366 132 E HA 0.339 4.689 4.350 -0.000 0.000 0.266 132 E C 1.082 177.655 176.600 -0.046 0.000 1.051 132 E CA 0.177 56.526 56.400 -0.085 0.000 0.884 132 E CB 1.279 30.936 29.700 -0.071 0.000 1.006 132 E HN 0.447 nan 8.360 nan 0.000 0.417 133 T N -1.365 113.169 114.554 -0.033 0.000 3.026 133 T HA 0.428 4.778 4.350 -0.000 0.000 0.245 133 T C 0.412 175.104 174.700 -0.014 0.000 1.004 133 T CA 0.147 62.237 62.100 -0.018 0.000 1.069 133 T CB 0.537 69.397 68.868 -0.014 0.000 1.005 133 T HN 0.409 nan 8.240 nan 0.000 0.472 134 A N 0.563 123.373 122.820 -0.017 0.000 2.549 134 A HA 0.761 5.081 4.320 -0.000 0.000 0.297 134 A C -1.646 175.929 177.584 -0.015 0.000 1.061 134 A CA -0.880 51.149 52.037 -0.013 0.000 0.690 134 A CB 1.287 20.281 19.000 -0.010 0.000 1.287 134 A HN 0.396 nan 8.150 nan 0.000 0.402 135 L N 1.174 122.389 121.223 -0.012 0.000 2.365 135 L HA 0.596 4.936 4.340 -0.000 0.000 0.273 135 L C 0.686 177.550 176.870 -0.010 0.000 1.000 135 L CA -0.735 54.098 54.840 -0.012 0.000 0.819 135 L CB 2.289 44.341 42.059 -0.012 0.000 1.284 135 L HN 0.851 nan 8.230 nan 0.000 0.418 136 T N 1.604 116.153 114.554 -0.010 0.000 2.918 136 T HA 0.364 4.714 4.350 -0.000 0.000 0.302 136 T C -0.563 174.132 174.700 -0.007 0.000 1.045 136 T CA -0.206 61.889 62.100 -0.008 0.000 1.114 136 T CB 1.024 69.887 68.868 -0.008 0.000 0.965 136 T HN 0.317 nan 8.240 nan 0.000 0.540 137 V N 6.005 125.915 119.914 -0.006 0.000 2.628 137 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 137 V C -2.139 173.952 176.094 -0.005 0.000 1.045 137 V CA -2.173 60.124 62.300 -0.005 0.000 0.905 137 V CB 1.625 33.446 31.823 -0.005 0.000 0.997 137 V HN 0.954 nan 8.190 nan 0.000 0.436 138 P HA 0.102 nan 4.420 nan 0.000 0.262 138 P C 0.511 177.808 177.300 -0.004 0.000 1.199 138 P CA 0.111 63.208 63.100 -0.005 0.000 0.763 138 P CB 0.334 32.032 31.700 -0.004 0.000 0.790 139 Q N 1.590 121.388 119.800 -0.004 0.000 2.224 139 Q HA -0.014 4.326 4.340 -0.000 0.000 0.203 139 Q C -0.065 175.932 176.000 -0.004 0.000 0.970 139 Q CA 0.970 56.770 55.803 -0.004 0.000 0.865 139 Q CB -0.004 28.732 28.738 -0.004 0.000 0.922 139 Q HN 0.221 nan 8.270 nan 0.000 0.445 140 V N 0.672 120.584 119.914 -0.004 0.000 2.577 140 V HA 0.672 4.792 4.120 -0.000 0.000 0.303 140 V C -0.848 175.244 176.094 -0.004 0.000 1.042 140 V CA -0.645 61.652 62.300 -0.004 0.000 0.872 140 V CB 1.649 33.470 31.823 -0.004 0.000 0.998 140 V HN 0.260 nan 8.190 nan 0.000 0.423 141 A N 5.496 128.314 122.820 -0.004 0.000 2.409 141 A HA 0.812 5.132 4.320 -0.000 0.000 0.300 141 A C -0.982 176.600 177.584 -0.004 0.000 1.273 141 A CA -0.447 51.588 52.037 -0.004 0.000 0.774 141 A CB 0.461 19.459 19.000 -0.004 0.000 1.144 141 A HN 0.684 nan 8.150 nan 0.000 0.472 142 L N 2.001 123.222 121.223 -0.004 0.000 2.360 142 L HA 0.415 4.755 4.340 -0.000 0.000 0.276 142 L C 1.341 178.209 176.870 -0.004 0.000 1.121 142 L CA 0.657 55.495 54.840 -0.004 0.000 0.845 142 L CB 1.154 43.211 42.059 -0.004 0.000 1.143 142 L HN 0.700 nan 8.230 nan 0.000 0.452 143 G N 2.983 111.780 108.800 -0.004 0.000 3.741 143 G HA2 0.154 4.114 3.960 -0.000 0.000 0.263 143 G HA3 0.154 4.114 3.960 -0.000 0.000 0.263 143 G C 0.196 175.093 174.900 -0.004 0.000 1.175 143 G CA -0.246 44.852 45.100 -0.004 0.000 1.642 143 G HN 0.612 nan 8.290 nan 0.000 0.644 144 Q N 0.791 120.588 119.800 -0.004 0.000 2.400 144 Q HA 0.291 4.631 4.340 -0.000 0.000 0.255 144 Q C 0.339 176.336 176.000 -0.004 0.000 1.008 144 Q CA -0.565 55.236 55.803 -0.005 0.000 0.841 144 Q CB 0.967 29.702 28.738 -0.005 0.000 1.220 144 Q HN 0.335 nan 8.270 nan 0.000 0.474 145 K N 1.349 121.746 120.400 -0.004 0.000 2.230 145 K HA 0.250 4.570 4.320 -0.000 0.000 0.253 145 K C 0.376 176.974 176.600 -0.004 0.000 1.008 145 K CA 0.538 56.822 56.287 -0.004 0.000 0.910 145 K CB 0.778 33.276 32.500 -0.004 0.000 0.994 145 K HN 0.710 nan 8.250 nan 0.000 0.495 146 A N 1.717 124.535 122.820 -0.004 0.000 1.871 146 A HA 0.011 4.331 4.320 -0.000 0.000 0.211 146 A C -0.477 177.105 177.584 -0.004 0.000 1.207 146 A CA 0.597 52.632 52.037 -0.004 0.000 0.620 146 A CB -0.068 18.930 19.000 -0.003 0.000 0.860 146 A HN 0.765 nan 8.150 nan 0.000 0.450 147 Q N -0.229 119.569 119.800 -0.003 0.000 2.915 147 Q HA -0.135 4.205 4.340 -0.000 0.000 0.119 147 Q C -0.660 175.339 176.000 -0.002 0.000 1.545 147 Q CA 0.988 56.790 55.803 -0.003 0.000 0.443 147 Q CB -1.167 27.569 28.738 -0.005 0.000 0.637 147 Q HN 0.899 nan 8.270 nan 0.000 0.319 148 I N -1.872 118.699 120.570 0.000 0.000 2.525 148 I HA 0.639 4.809 4.170 -0.000 0.000 0.301 148 I C 1.102 177.222 176.117 0.005 0.000 0.992 148 I CA -0.200 61.101 61.300 0.002 0.000 1.162 148 I CB 1.362 39.364 38.000 0.003 0.000 1.332 148 I HN 0.577 nan 8.210 nan 0.000 0.458 149 A N 3.206 126.030 122.820 0.007 0.000 2.015 149 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 149 A C 1.360 178.955 177.584 0.018 0.000 1.163 149 A CA 1.806 53.850 52.037 0.012 0.000 0.646 149 A CB -0.824 18.184 19.000 0.013 0.000 0.806 149 A HN 1.051 nan 8.150 nan 0.000 0.448 150 D N -2.886 117.524 120.400 0.016 0.000 2.304 150 D HA -0.198 4.442 4.640 -0.000 0.000 0.162 150 D C 0.476 176.791 176.300 0.024 0.000 1.458 150 D CA 1.551 55.562 54.000 0.018 0.000 1.334 150 D CB -1.626 39.184 40.800 0.017 0.000 1.250 150 D HN 0.926 nan 8.370 nan 0.000 0.458 151 A N 0.751 123.590 122.820 0.031 0.000 2.488 151 A HA 0.314 4.634 4.320 -0.000 0.000 0.249 151 A C 1.476 179.079 177.584 0.033 0.000 1.083 151 A CA 0.621 52.682 52.037 0.039 0.000 0.768 151 A CB 0.443 19.476 19.000 0.055 0.000 1.017 151 A HN 0.334 nan 8.150 nan 0.000 0.496 152 E N 2.095 122.315 120.200 0.033 0.000 2.333 152 E HA -0.094 4.256 4.350 -0.000 0.000 0.198 152 E C 0.518 177.136 176.600 0.029 0.000 1.007 152 E CA 1.411 57.828 56.400 0.028 0.000 0.845 152 E CB -0.348 29.368 29.700 0.027 0.000 0.766 152 E HN 0.447 nan 8.360 nan 0.000 0.507 153 T N 0.326 114.903 114.554 0.038 0.000 2.885 153 T HA 0.262 4.612 4.350 -0.000 0.000 0.285 153 T C 0.487 175.201 174.700 0.024 0.000 1.019 153 T CA -0.114 62.008 62.100 0.037 0.000 1.010 153 T CB 1.611 70.516 68.868 0.061 0.000 1.022 153 T HN 0.114 nan 8.240 nan 0.000 0.466 154 S N 3.172 118.874 115.700 0.004 0.000 2.631 154 S HA 0.179 4.649 4.470 -0.000 0.000 0.217 154 S C 0.515 175.081 174.600 -0.056 0.000 0.958 154 S CA -0.306 57.883 58.200 -0.019 0.000 0.920 154 S CB -0.309 62.876 63.200 -0.024 0.000 0.776 154 S HN 0.749 nan 8.310 nan 0.000 0.517 155 Q N 0.587 120.355 119.800 -0.055 0.000 2.373 155 Q HA 0.428 4.768 4.340 -0.000 0.000 0.255 155 Q C -0.850 175.019 176.000 -0.218 0.000 0.980 155 Q CA -0.211 55.488 55.803 -0.174 0.000 0.882 155 Q CB 1.189 29.899 28.738 -0.047 0.000 1.249 155 Q HN 0.476 nan 8.270 nan 0.000 0.438 156 c N 2.566 120.883 118.600 -0.472 0.000 2.609 156 c HA 0.560 5.130 4.570 -0.000 0.000 0.313 156 c C -1.621 172.112 174.090 -0.594 0.000 1.175 156 c CA -0.665 55.475 56.329 -0.314 0.000 1.434 156 c CB 0.361 42.800 42.510 -0.117 0.000 2.005 156 c HN 1.058 nan 8.230 nan 0.000 0.471 157 W N 5.296 126.574 121.300 -0.037 0.000 1.602 157 W HA 0.461 5.121 4.660 0.000 0.000 0.294 157 W C 0.066 176.380 176.519 -0.341 0.000 0.838 157 W CA -0.438 56.802 57.345 -0.176 0.000 2.320 157 W CB 0.164 29.477 29.460 -0.245 0.000 2.318 157 W HN 0.675 nan 8.180 nan 0.000 0.467 158 F N 0.186 120.204 119.950 0.114 0.000 2.925 158 F HA 0.004 4.531 4.527 -0.000 0.000 0.359 158 F C 0.922 176.749 175.800 0.045 0.000 1.038 158 F CA -0.125 57.924 58.000 0.081 0.000 1.130 158 F CB 0.695 39.730 39.000 0.057 0.000 1.093 158 F HN -0.149 nan 8.300 nan 0.000 0.561 159 D N 0.332 120.838 120.400 0.177 0.000 2.229 159 D HA -0.207 4.433 4.640 -0.000 0.000 0.162 159 D C 0.060 176.411 176.300 0.085 0.000 1.436 159 D CA 1.252 55.314 54.000 0.103 0.000 1.324 159 D CB -1.074 39.785 40.800 0.099 0.000 1.258 159 D HN 0.182 nan 8.370 nan 0.000 0.477 160 L N 1.714 123.009 121.223 0.120 0.000 2.331 160 L HA 0.319 4.659 4.340 -0.000 0.000 0.275 160 L C -1.317 175.585 176.870 0.054 0.000 1.022 160 L CA -1.746 53.126 54.840 0.055 0.000 0.812 160 L CB 1.257 43.323 42.059 0.012 0.000 1.257 160 L HN -0.252 nan 8.230 nan 0.000 0.435 161 P HA -0.126 nan 4.420 nan 0.000 0.240 161 P C 0.466 177.775 177.300 0.015 0.000 1.186 161 P CA 0.089 63.193 63.100 0.007 0.000 0.755 161 P CB -0.819 30.875 31.700 -0.010 0.000 0.870 162 c N -0.865 117.743 118.600 0.012 0.000 2.458 162 c HA -0.116 4.454 4.570 -0.000 0.000 0.216 162 c C -0.046 174.043 174.090 -0.003 0.000 1.258 162 c CA -0.389 55.940 56.329 -0.001 0.000 2.670 162 c CB -2.831 39.805 42.510 0.211 0.000 1.632 162 c HN 0.594 nan 8.230 nan 0.000 0.338 163 E N 1.609 121.786 120.200 -0.038 0.000 2.347 163 E HA 0.473 4.823 4.350 -0.000 0.000 0.285 163 E C 0.459 177.037 176.600 -0.037 0.000 0.925 163 E CA 0.147 56.532 56.400 -0.024 0.000 0.779 163 E CB 1.553 31.243 29.700 -0.016 0.000 1.233 163 E HN 2.374 nan 8.360 nan 0.000 0.414 164 G N 2.819 111.602 108.800 -0.028 0.000 2.289 164 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.280 164 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.280 164 G C 0.213 175.088 174.900 -0.041 0.000 1.089 164 G CA 0.225 45.308 45.100 -0.029 0.000 0.939 164 G HN 0.693 nan 8.290 nan 0.000 0.499 165 G N -0.892 107.881 108.800 -0.046 0.000 2.613 165 G HA2 0.620 4.580 3.960 -0.000 0.000 0.303 165 G HA3 0.620 4.580 3.960 -0.000 0.000 0.303 165 G C 0.504 175.384 174.900 -0.032 0.000 1.312 165 G CA -0.120 44.947 45.100 -0.056 0.000 1.036 165 G HN 0.458 nan 8.290 nan 0.000 0.513 166 N N -1.759 116.923 118.700 -0.030 0.000 2.239 166 N HA 0.122 4.862 4.740 -0.000 0.000 0.208 166 N C 1.027 176.533 175.510 -0.008 0.000 1.200 166 N CA -0.536 52.505 53.050 -0.016 0.000 0.895 166 N CB 0.842 39.320 38.487 -0.015 0.000 1.085 166 N HN 0.352 nan 8.380 nan 0.000 0.500 167 R N 0.000 120.493 120.500 -0.011 0.000 2.786 167 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 167 R CA 0.000 56.102 56.100 0.004 0.000 0.921 167 R CB 0.000 30.301 30.300 0.001 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535