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 1qrm_1_A DATA FIRST_RESID 5 DATA SEQUENCE VDEFSNIREN PVTPWNPEPS APVIDPTAYI DPQASVIGEV TIGANVMVSP DATA SEQUENCE MASIRSDEGM PIFVGDRSNV QDGVVLHALE TINEEGEPIE DNIVEVDGKE DATA SEQUENCE YAVYIGNNVS LAHQSQVHGP AAVGDDTFIG MQAFVFKSKV GNNCVLEPRS DATA SEQUENCE AAIGVTIPDG RYIPAGMVVT SQAEADKLPE VTDDYAYSHT NEAVVYVNVH DATA SEQUENCE LAEGYKETS 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.139 176.094 0.075 0.000 1.182 5 V CA 0.000 62.326 62.300 0.044 0.000 1.235 5 V CB 0.000 31.845 31.823 0.036 0.000 1.184 6 D N 2.241 122.692 120.400 0.086 0.000 3.284 6 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 6 D C 0.258 176.734 176.300 0.293 0.000 1.175 6 D CA 1.890 55.983 54.000 0.154 0.000 0.970 6 D CB 0.204 41.074 40.800 0.115 0.000 0.803 6 D HN 0.930 nan 8.370 nan 0.000 0.386 7 E N 3.064 123.421 120.200 0.263 0.000 2.145 7 E HA 0.733 5.083 4.350 -0.000 0.000 0.270 7 E C -0.009 176.757 176.600 0.277 0.000 0.906 7 E CA -0.830 55.676 56.400 0.177 0.000 0.761 7 E CB 0.703 30.448 29.700 0.075 0.000 1.116 7 E HN 0.357 nan 8.360 nan 0.000 0.408 8 F N -1.140 118.805 119.950 -0.008 0.000 2.900 8 F HA 0.658 5.185 4.527 -0.000 0.000 0.321 8 F C -1.106 174.687 175.800 -0.013 0.000 1.160 8 F CA -1.170 56.824 58.000 -0.010 0.000 0.890 8 F CB 1.095 40.089 39.000 -0.010 0.000 1.334 8 F HN 0.236 nan 8.300 nan 0.000 0.459 9 S N 0.759 116.528 115.700 0.116 0.000 2.472 9 S HA 0.330 4.800 4.470 -0.000 0.000 0.303 9 S C 0.240 174.955 174.600 0.192 0.000 1.099 9 S CA -0.347 57.860 58.200 0.011 0.000 1.077 9 S CB 0.844 64.044 63.200 0.000 0.000 1.031 9 S HN 0.845 nan 8.310 nan 0.000 0.487 10 N N 4.338 123.105 118.700 0.112 0.000 2.412 10 N HA 0.072 4.811 4.740 -0.000 0.000 0.184 10 N C -0.125 175.421 175.510 0.060 0.000 1.101 10 N CA 0.306 53.452 53.050 0.160 0.000 0.881 10 N CB -0.010 38.563 38.487 0.142 0.000 0.969 10 N HN 0.542 nan 8.380 nan 0.000 0.459 11 I N 1.777 122.362 120.570 0.023 0.000 2.382 11 I HA 0.385 4.555 4.170 -0.000 0.000 0.286 11 I C -0.063 176.063 176.117 0.015 0.000 1.002 11 I CA -0.778 60.524 61.300 0.004 0.000 1.135 11 I CB 1.207 39.192 38.000 -0.025 0.000 1.288 11 I HN 0.096 nan 8.210 nan 0.000 0.448 12 R N 2.562 123.076 120.500 0.022 0.000 2.747 12 R HA 0.748 5.087 4.340 -0.000 0.000 0.272 12 R C -0.673 175.642 176.300 0.025 0.000 1.032 12 R CA -0.885 55.230 56.100 0.025 0.000 0.896 12 R CB 0.856 31.179 30.300 0.039 0.000 1.253 12 R HN 0.352 nan 8.270 nan 0.000 0.461 13 E N 1.017 121.230 120.200 0.022 0.000 2.392 13 E HA 0.186 4.536 4.350 -0.000 0.000 0.259 13 E C -0.340 176.276 176.600 0.027 0.000 1.108 13 E CA -0.310 56.103 56.400 0.021 0.000 0.916 13 E CB 0.021 29.729 29.700 0.013 0.000 0.989 13 E HN 0.633 nan 8.360 nan 0.000 0.432 14 N N 1.326 120.045 118.700 0.032 0.000 2.445 14 N HA 0.458 5.197 4.740 -0.000 0.000 0.264 14 N C -2.402 173.115 175.510 0.011 0.000 1.227 14 N CA -1.881 51.194 53.050 0.041 0.000 0.963 14 N CB 0.613 39.140 38.487 0.067 0.000 1.188 14 N HN 0.381 nan 8.380 nan 0.000 0.491 15 P HA 0.160 nan 4.420 nan 0.000 0.278 15 P C -0.550 176.690 177.300 -0.100 0.000 1.258 15 P CA -0.565 62.511 63.100 -0.041 0.000 0.811 15 P CB 0.738 32.416 31.700 -0.035 0.000 1.063 16 V N 1.851 121.697 119.914 -0.114 0.000 2.521 16 V HA 0.295 4.415 4.120 -0.000 0.000 0.286 16 V C 1.077 177.010 176.094 -0.269 0.000 1.034 16 V CA 0.724 62.927 62.300 -0.161 0.000 1.045 16 V CB 0.174 31.928 31.823 -0.114 0.000 0.974 16 V HN 0.936 nan 8.190 nan 0.000 0.480 17 T N 2.807 117.099 114.554 -0.437 0.000 2.812 17 T HA 0.492 4.842 4.350 -0.000 0.000 0.294 17 T C -2.382 171.952 174.700 -0.611 0.000 1.159 17 T CA -1.739 59.924 62.100 -0.728 0.000 1.008 17 T CB 2.022 69.929 68.868 -1.602 0.000 1.289 17 T HN 0.300 nan 8.240 nan 0.000 0.514 18 P HA 0.067 nan 4.420 nan 0.000 0.222 18 P C 0.603 177.878 177.300 -0.041 0.000 1.147 18 P CA 0.895 63.885 63.100 -0.182 0.000 0.790 18 P CB -0.214 31.488 31.700 0.003 0.000 0.780 19 W N -1.968 119.340 121.300 0.014 0.000 3.132 19 W HA 0.429 5.089 4.660 -0.000 0.000 0.364 19 W C -0.199 176.326 176.519 0.010 0.000 1.129 19 W CA -0.406 56.946 57.345 0.012 0.000 1.815 19 W CB -1.081 28.388 29.460 0.015 0.000 1.099 19 W HN -0.191 nan 8.180 nan 0.000 0.605 20 N N 1.006 119.569 118.700 -0.227 0.000 2.725 20 N HA 0.272 5.012 4.740 -0.000 0.000 0.248 20 N C -2.053 173.383 175.510 -0.123 0.000 1.402 20 N CA -1.781 51.198 53.050 -0.118 0.000 0.766 20 N CB 1.086 39.477 38.487 -0.161 0.000 1.223 20 N HN -0.321 nan 8.380 nan 0.000 0.515 21 P HA -0.027 nan 4.420 nan 0.000 0.216 21 P C -0.272 177.000 177.300 -0.046 0.000 1.150 21 P CA 1.437 64.504 63.100 -0.055 0.000 0.837 21 P CB 0.183 31.869 31.700 -0.024 0.000 0.786 22 E N -0.040 120.142 120.200 -0.029 0.000 2.218 22 E HA 0.481 4.831 4.350 -0.000 0.000 0.263 22 E C -2.892 173.701 176.600 -0.013 0.000 0.879 22 E CA -2.595 53.793 56.400 -0.020 0.000 0.762 22 E CB 0.271 29.966 29.700 -0.008 0.000 1.166 22 E HN 0.038 nan 8.360 nan 0.000 0.415 23 P HA 0.277 nan 4.420 nan 0.000 0.267 23 P C -0.598 176.707 177.300 0.008 0.000 1.200 23 P CA -0.106 62.991 63.100 -0.005 0.000 0.772 23 P CB 0.947 32.641 31.700 -0.009 0.000 0.855 24 S N 0.482 116.193 115.700 0.018 0.000 2.513 24 S HA 0.757 5.227 4.470 -0.000 0.000 0.299 24 S C -0.552 174.062 174.600 0.024 0.000 1.087 24 S CA -0.677 57.537 58.200 0.023 0.000 1.012 24 S CB 1.968 65.188 63.200 0.034 0.000 1.044 24 S HN 0.558 nan 8.310 nan 0.000 0.485 25 A N 2.579 125.410 122.820 0.020 0.000 2.306 25 A HA 0.845 5.165 4.320 -0.000 0.000 0.330 25 A C -2.846 174.748 177.584 0.017 0.000 1.146 25 A CA -2.120 49.927 52.037 0.016 0.000 0.827 25 A CB -0.135 18.871 19.000 0.010 0.000 1.178 25 A HN 0.520 nan 8.150 nan 0.000 0.490 26 P HA 0.220 nan 4.420 nan 0.000 0.267 26 P C -0.858 176.443 177.300 0.002 0.000 1.200 26 P CA 0.062 63.166 63.100 0.006 0.000 0.772 26 P CB 0.607 32.303 31.700 -0.007 0.000 0.855 27 V N 5.288 125.204 119.914 0.002 0.000 2.293 27 V HA 0.337 4.457 4.120 -0.000 0.000 0.275 27 V C 0.157 176.238 176.094 -0.023 0.000 1.021 27 V CA -0.125 62.176 62.300 0.001 0.000 0.815 27 V CB 0.277 32.114 31.823 0.023 0.000 1.025 27 V HN 0.390 nan 8.190 nan 0.000 0.448 28 I N 3.641 124.194 120.570 -0.028 0.000 2.436 28 I HA 0.353 4.522 4.170 -0.000 0.000 0.289 28 I C 0.162 176.259 176.117 -0.035 0.000 1.010 28 I CA -0.493 60.780 61.300 -0.045 0.000 1.098 28 I CB 1.811 39.781 38.000 -0.050 0.000 1.266 28 I HN 0.495 nan 8.210 nan 0.000 0.434 29 D N 8.262 128.637 120.400 -0.042 0.000 2.488 29 D HA 0.028 4.667 4.640 -0.000 0.000 0.238 29 D C -1.587 174.704 176.300 -0.016 0.000 1.138 29 D CA -1.073 52.911 54.000 -0.026 0.000 0.873 29 D CB 1.722 42.502 40.800 -0.034 0.000 1.183 29 D HN 0.238 nan 8.370 nan 0.000 0.458 30 P HA -0.152 nan 4.420 nan 0.000 0.217 30 P C 1.148 178.455 177.300 0.010 0.000 1.148 30 P CA 1.532 64.633 63.100 0.002 0.000 0.834 30 P CB -0.051 31.651 31.700 0.003 0.000 0.783 31 T N -4.466 110.090 114.554 0.005 0.000 3.129 31 T HA 0.385 4.735 4.350 -0.000 0.000 0.251 31 T C 0.849 175.562 174.700 0.023 0.000 1.117 31 T CA -0.090 62.015 62.100 0.009 0.000 1.034 31 T CB -0.514 68.349 68.868 -0.008 0.000 0.968 31 T HN 0.039 nan 8.240 nan 0.000 0.526 32 A N 1.008 123.837 122.820 0.015 0.000 2.322 32 A HA 0.578 4.898 4.320 -0.000 0.000 0.269 32 A C -0.830 176.806 177.584 0.086 0.000 1.094 32 A CA -0.701 51.351 52.037 0.025 0.000 0.807 32 A CB 0.160 19.145 19.000 -0.026 0.000 1.047 32 A HN 0.573 nan 8.150 nan 0.000 0.487 33 Y N 2.579 122.866 120.300 -0.022 0.000 2.328 33 Y HA 0.535 5.085 4.550 -0.000 0.000 0.336 33 Y C -0.921 174.952 175.900 -0.045 0.000 0.960 33 Y CA -1.324 56.767 58.100 -0.015 0.000 1.134 33 Y CB 1.037 39.510 38.460 0.022 0.000 1.166 33 Y HN 0.436 nan 8.280 nan 0.000 0.464 34 I N 5.949 126.129 120.570 -0.649 0.000 2.328 34 I HA 0.139 4.308 4.170 -0.000 0.000 0.287 34 I C -0.053 175.563 176.117 -0.835 0.000 1.012 34 I CA -0.804 60.180 61.300 -0.527 0.000 1.195 34 I CB 0.727 38.554 38.000 -0.289 0.000 1.350 34 I HN 0.724 nan 8.210 nan 0.000 0.464 35 D N 9.075 129.097 120.400 -0.630 0.000 2.423 35 D HA 0.092 4.732 4.640 -0.000 0.000 0.238 35 D C -1.292 174.850 176.300 -0.263 0.000 1.142 35 D CA -0.732 53.002 54.000 -0.443 0.000 0.884 35 D CB 1.283 41.988 40.800 -0.159 0.000 1.199 35 D HN 0.297 nan 8.370 nan 0.000 0.438 36 P HA -0.152 nan 4.420 nan 0.000 0.220 36 P C 0.318 177.612 177.300 -0.009 0.000 1.148 36 P CA 1.250 64.303 63.100 -0.078 0.000 0.803 36 P CB 0.174 31.853 31.700 -0.034 0.000 0.782 37 Q N -0.975 118.823 119.800 -0.003 0.000 2.246 37 Q HA 0.348 4.687 4.340 -0.000 0.000 0.202 37 Q C 0.514 176.521 176.000 0.011 0.000 0.883 37 Q CA -0.458 55.366 55.803 0.035 0.000 0.952 37 Q CB 0.324 29.083 28.738 0.035 0.000 1.078 37 Q HN 0.148 nan 8.270 nan 0.000 0.493 38 A N 0.566 123.373 122.820 -0.023 0.000 2.264 38 A HA 0.591 4.910 4.320 -0.000 0.000 0.304 38 A C -0.320 177.261 177.584 -0.006 0.000 1.100 38 A CA -0.428 51.592 52.037 -0.029 0.000 0.839 38 A CB 1.430 20.391 19.000 -0.066 0.000 1.121 38 A HN 0.073 nan 8.150 nan 0.000 0.496 39 S N -0.260 115.437 115.700 -0.005 0.000 2.561 39 S HA 0.594 5.064 4.470 -0.000 0.000 0.303 39 S C -1.357 173.243 174.600 0.000 0.000 1.110 39 S CA -0.459 57.747 58.200 0.010 0.000 1.034 39 S CB 0.837 64.042 63.200 0.008 0.000 1.010 39 S HN 0.883 nan 8.310 nan 0.000 0.482 40 V N 6.660 126.576 119.914 0.002 0.000 2.482 40 V HA 0.580 4.700 4.120 -0.000 0.000 0.295 40 V C -0.670 175.433 176.094 0.014 0.000 1.026 40 V CA -0.492 61.807 62.300 -0.002 0.000 0.856 40 V CB 1.249 33.056 31.823 -0.025 0.000 1.001 40 V HN 0.867 nan 8.190 nan 0.000 0.424 41 I N 3.880 124.467 120.570 0.028 0.000 2.498 41 I HA 0.798 4.968 4.170 -0.000 0.000 0.290 41 I C 0.790 176.937 176.117 0.049 0.000 1.032 41 I CA 0.056 61.380 61.300 0.041 0.000 1.073 41 I CB 1.946 39.977 38.000 0.053 0.000 1.251 41 I HN 0.874 nan 8.210 nan 0.000 0.426 42 G N 4.995 113.822 108.800 0.044 0.000 2.512 42 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.240 42 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.240 42 G C -0.056 174.873 174.900 0.049 0.000 1.246 42 G CA -0.266 44.865 45.100 0.051 0.000 0.919 42 G HN 0.751 nan 8.290 nan 0.000 0.577 43 E N 0.342 120.578 120.200 0.060 0.000 1.842 43 E HA 0.432 4.782 4.350 -0.000 0.000 0.278 43 E C -0.183 176.460 176.600 0.072 0.000 1.171 43 E CA -0.262 56.176 56.400 0.063 0.000 1.127 43 E CB -0.215 29.526 29.700 0.069 0.000 1.100 43 E HN 0.470 nan 8.360 nan 0.000 0.456 44 V N 2.647 122.596 119.914 0.057 0.000 2.680 44 V HA 0.349 4.468 4.120 -0.000 0.000 0.309 44 V C 0.003 176.119 176.094 0.037 0.000 1.052 44 V CA -0.797 61.531 62.300 0.047 0.000 0.908 44 V CB 2.353 34.183 31.823 0.012 0.000 1.001 44 V HN 0.383 nan 8.190 nan 0.000 0.431 45 T N 5.629 120.199 114.554 0.026 0.000 2.809 45 T HA 0.617 4.967 4.350 -0.000 0.000 0.284 45 T C -0.639 173.909 174.700 -0.253 0.000 0.992 45 T CA -0.256 61.815 62.100 -0.049 0.000 0.957 45 T CB 0.821 69.747 68.868 0.096 0.000 0.942 45 T HN 0.316 nan 8.240 nan 0.000 0.439 46 I N 2.952 123.392 120.570 -0.217 0.000 2.406 46 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 46 I C 1.010 176.986 176.117 -0.235 0.000 0.999 46 I CA -0.555 60.595 61.300 -0.251 0.000 1.124 46 I CB 1.308 39.218 38.000 -0.151 0.000 1.289 46 I HN 0.703 nan 8.210 nan 0.000 0.441 47 G N 3.960 112.584 108.800 -0.295 0.000 2.563 47 G HA2 0.565 4.525 3.960 -0.000 0.000 0.283 47 G HA3 0.565 4.525 3.960 -0.000 0.000 0.283 47 G C -0.076 174.758 174.900 -0.111 0.000 1.309 47 G CA -0.445 44.533 45.100 -0.204 0.000 1.022 47 G HN 0.749 nan 8.290 nan 0.000 0.501 48 A N -0.508 122.272 122.820 -0.066 0.000 2.445 48 A HA 0.407 4.726 4.320 -0.000 0.000 0.242 48 A C 0.985 178.544 177.584 -0.042 0.000 1.075 48 A CA 0.206 52.219 52.037 -0.041 0.000 0.777 48 A CB -0.096 18.890 19.000 -0.023 0.000 1.013 48 A HN 1.001 nan 8.150 nan 0.000 0.493 49 N N -1.005 117.676 118.700 -0.031 0.000 2.741 49 N HA -0.143 4.597 4.740 -0.000 0.000 0.250 49 N C -0.401 175.096 175.510 -0.022 0.000 1.115 49 N CA 1.083 54.114 53.050 -0.032 0.000 0.724 49 N CB -1.536 36.920 38.487 -0.052 0.000 1.090 49 N HN 0.424 nan 8.380 nan 0.000 0.558 50 V N 1.348 121.249 119.914 -0.021 0.000 2.509 50 V HA 0.330 4.449 4.120 -0.000 0.000 0.284 50 V C 0.804 176.911 176.094 0.022 0.000 1.047 50 V CA -0.182 62.104 62.300 -0.024 0.000 0.952 50 V CB 1.885 33.667 31.823 -0.068 0.000 0.988 50 V HN 0.129 nan 8.190 nan 0.000 0.469 51 M N 4.924 124.545 119.600 0.036 0.000 2.149 51 M HA 0.444 4.924 4.480 -0.000 0.000 0.342 51 M C -1.070 175.254 176.300 0.040 0.000 1.068 51 M CA -0.370 54.984 55.300 0.090 0.000 0.991 51 M CB 1.512 34.172 32.600 0.101 0.000 1.596 51 M HN 0.384 nan 8.290 nan 0.000 0.439 52 V N 3.935 123.861 119.914 0.021 0.000 2.334 52 V HA 0.333 4.452 4.120 -0.000 0.000 0.281 52 V C 0.361 176.433 176.094 -0.037 0.000 1.016 52 V CA -0.501 61.778 62.300 -0.035 0.000 0.832 52 V CB 1.412 33.186 31.823 -0.081 0.000 0.999 52 V HN 0.894 nan 8.190 nan 0.000 0.439 53 S N 6.578 122.269 115.700 -0.014 0.000 2.645 53 S HA 0.428 4.898 4.470 -0.000 0.000 0.266 53 S C -2.384 172.207 174.600 -0.016 0.000 1.258 53 S CA -0.889 57.307 58.200 -0.007 0.000 0.990 53 S CB 0.765 63.992 63.200 0.045 0.000 0.967 53 S HN 0.555 nan 8.310 nan 0.000 0.556 54 P HA 0.073 nan 4.420 nan 0.000 0.266 54 P C 0.256 177.564 177.300 0.013 0.000 1.195 54 P CA 0.433 63.532 63.100 -0.002 0.000 0.768 54 P CB 0.136 31.842 31.700 0.010 0.000 0.838 55 M N -2.121 117.484 119.600 0.007 0.000 2.931 55 M HA -0.215 4.265 4.480 -0.000 0.000 0.190 55 M C 0.322 176.626 176.300 0.008 0.000 0.626 55 M CA 0.855 56.161 55.300 0.009 0.000 0.722 55 M CB -3.083 29.526 32.600 0.016 0.000 2.597 55 M HN 0.420 nan 8.290 nan 0.000 0.299 56 A N 0.791 123.613 122.820 0.003 0.000 2.386 56 A HA 0.597 4.917 4.320 -0.000 0.000 0.248 56 A C 0.694 178.275 177.584 -0.005 0.000 1.082 56 A CA 0.634 52.671 52.037 -0.000 0.000 0.789 56 A CB 0.661 19.654 19.000 -0.011 0.000 1.025 56 A HN 0.548 nan 8.150 nan 0.000 0.490 57 S N 1.157 116.858 115.700 0.001 0.000 2.779 57 S HA 0.560 5.029 4.470 -0.000 0.000 0.293 57 S C -0.975 173.634 174.600 0.015 0.000 1.150 57 S CA -0.501 57.701 58.200 0.003 0.000 1.057 57 S CB -0.002 63.197 63.200 -0.002 0.000 1.021 57 S HN 0.505 nan 8.310 nan 0.000 0.485 58 I N 4.994 125.571 120.570 0.013 0.000 2.359 58 I HA 0.488 4.658 4.170 -0.000 0.000 0.284 58 I C 0.141 176.287 176.117 0.048 0.000 1.018 58 I CA -0.458 60.855 61.300 0.021 0.000 1.173 58 I CB 1.278 39.273 38.000 -0.007 0.000 1.326 58 I HN 0.465 nan 8.210 nan 0.000 0.462 59 R N 4.171 124.731 120.500 0.100 0.000 2.422 59 R HA 0.328 4.668 4.340 -0.000 0.000 0.307 59 R C -0.735 175.668 176.300 0.173 0.000 1.004 59 R CA -0.195 55.997 56.100 0.153 0.000 0.882 59 R CB 1.516 31.933 30.300 0.196 0.000 1.164 59 R HN 0.525 nan 8.270 nan 0.000 0.489 60 S N 3.198 118.957 115.700 0.099 0.000 3.315 60 S HA 0.107 4.576 4.470 -0.000 0.000 0.195 60 S C -0.198 174.465 174.600 0.106 0.000 1.394 60 S CA -0.621 57.615 58.200 0.060 0.000 0.983 60 S CB 0.171 63.403 63.200 0.053 0.000 1.370 60 S HN 0.743 nan 8.310 nan 0.000 0.491 61 D N 0.911 121.406 120.400 0.159 0.000 2.500 61 D HA 0.154 4.794 4.640 -0.000 0.000 0.217 61 D C 0.836 177.382 176.300 0.409 0.000 1.159 61 D CA -0.140 54.013 54.000 0.255 0.000 0.828 61 D CB 0.147 41.104 40.800 0.262 0.000 1.039 61 D HN 0.571 nan 8.370 nan 0.000 0.512 62 E N 0.510 120.819 120.200 0.181 0.000 2.933 62 E HA 0.312 4.662 4.350 -0.000 0.000 0.246 62 E C 0.679 177.188 176.600 -0.152 0.000 1.066 62 E CA -0.140 56.242 56.400 -0.032 0.000 0.984 62 E CB 0.159 29.794 29.700 -0.109 0.000 2.860 62 E HN 0.053 nan 8.360 nan 0.000 0.586 63 G N 1.416 110.077 108.800 -0.232 0.000 2.442 63 G HA2 0.469 4.429 3.960 -0.000 0.000 0.249 63 G HA3 0.469 4.429 3.960 -0.000 0.000 0.249 63 G C -0.518 174.334 174.900 -0.080 0.000 1.263 63 G CA 0.047 45.056 45.100 -0.151 0.000 0.846 63 G HN 0.247 nan 8.290 nan 0.000 0.555 64 M N 2.835 122.428 119.600 -0.011 0.000 2.534 64 M HA 0.353 4.833 4.480 -0.000 0.000 0.280 64 M C -2.610 173.714 176.300 0.041 0.000 1.217 64 M CA -1.516 53.805 55.300 0.034 0.000 0.893 64 M CB 3.284 35.922 32.600 0.063 0.000 1.730 64 M HN 0.325 nan 8.290 nan 0.000 0.483 65 P HA 0.570 nan 4.420 nan 0.000 0.283 65 P C -1.314 176.104 177.300 0.197 0.000 1.278 65 P CA -0.443 62.733 63.100 0.126 0.000 0.834 65 P CB 1.185 32.974 31.700 0.147 0.000 1.150 66 I N 1.033 121.708 120.570 0.175 0.000 2.382 66 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 66 I C -0.381 175.851 176.117 0.192 0.000 1.002 66 I CA -0.717 60.675 61.300 0.154 0.000 1.135 66 I CB 0.934 38.965 38.000 0.053 0.000 1.288 66 I HN 0.249 nan 8.210 nan 0.000 0.448 67 F N 7.525 127.484 119.950 0.015 0.000 2.469 67 F HA 0.674 5.201 4.527 -0.000 0.000 0.332 67 F C -0.935 174.713 175.800 -0.252 0.000 1.103 67 F CA -0.576 57.377 58.000 -0.079 0.000 0.979 67 F CB 1.428 40.389 39.000 -0.066 0.000 1.137 67 F HN 0.034 nan 8.300 nan 0.000 0.463 68 V N 6.159 125.655 119.914 -0.696 0.000 2.407 68 V HA 0.523 4.643 4.120 -0.000 0.000 0.291 68 V C 0.542 176.182 176.094 -0.757 0.000 1.018 68 V CA -0.576 61.411 62.300 -0.522 0.000 0.842 68 V CB 1.036 32.677 31.823 -0.304 0.000 0.996 68 V HN 1.011 nan 8.190 nan 0.000 0.426 69 G N 2.974 111.480 108.800 -0.491 0.000 2.611 69 G HA2 0.228 4.188 3.960 -0.000 0.000 0.273 69 G HA3 0.228 4.188 3.960 -0.000 0.000 0.273 69 G C -0.290 174.499 174.900 -0.185 0.000 1.305 69 G CA -0.489 44.447 45.100 -0.273 0.000 1.010 69 G HN 0.656 nan 8.290 nan 0.000 0.509 70 D N -0.304 120.057 120.400 -0.065 0.000 2.399 70 D HA 0.171 4.811 4.640 -0.000 0.000 0.241 70 D C 0.715 176.998 176.300 -0.028 0.000 1.133 70 D CA 0.259 54.231 54.000 -0.046 0.000 0.890 70 D CB 0.711 41.512 40.800 0.001 0.000 1.201 70 D HN 0.484 nan 8.370 nan 0.000 0.432 71 R N -0.442 120.040 120.500 -0.031 0.000 3.758 71 R HA -0.145 4.195 4.340 -0.000 0.000 0.299 71 R C -0.200 176.098 176.300 -0.005 0.000 1.182 71 R CA 0.399 56.491 56.100 -0.013 0.000 0.809 71 R CB -1.910 28.394 30.300 0.006 0.000 1.249 71 R HN 0.256 nan 8.270 nan 0.000 0.497 72 S N 0.272 115.953 115.700 -0.031 0.000 2.722 72 S HA 0.554 5.023 4.470 -0.000 0.000 0.292 72 S C 0.049 174.631 174.600 -0.030 0.000 1.135 72 S CA -0.773 57.408 58.200 -0.031 0.000 1.003 72 S CB 1.522 64.678 63.200 -0.074 0.000 1.067 72 S HN 0.462 nan 8.310 nan 0.000 0.546 73 N N -1.471 117.212 118.700 -0.028 0.000 2.242 73 N HA 0.570 5.310 4.740 -0.000 0.000 0.292 73 N C -1.868 173.610 175.510 -0.054 0.000 1.125 73 N CA -0.855 52.179 53.050 -0.026 0.000 0.783 73 N CB 1.327 39.816 38.487 0.003 0.000 1.558 73 N HN 0.221 nan 8.380 nan 0.000 0.472 74 V N 1.296 121.179 119.914 -0.052 0.000 2.305 74 V HA 0.291 4.410 4.120 -0.000 0.000 0.275 74 V C -0.070 175.993 176.094 -0.052 0.000 1.020 74 V CA -0.556 61.707 62.300 -0.061 0.000 0.811 74 V CB 0.429 32.218 31.823 -0.056 0.000 1.031 74 V HN 0.697 nan 8.190 nan 0.000 0.439 75 Q N 1.483 121.232 119.800 -0.085 0.000 2.414 75 Q HA 0.261 4.601 4.340 -0.000 0.000 0.206 75 Q C -0.431 175.582 176.000 0.023 0.000 1.058 75 Q CA -0.700 55.053 55.803 -0.085 0.000 1.025 75 Q CB 0.715 29.237 28.738 -0.359 0.000 1.196 75 Q HN 0.671 nan 8.270 nan 0.000 0.586 76 D N 0.019 120.522 120.400 0.172 0.000 2.493 76 D HA 0.212 4.852 4.640 -0.000 0.000 0.240 76 D C 0.757 177.127 176.300 0.115 0.000 1.142 76 D CA 1.381 55.479 54.000 0.164 0.000 0.872 76 D CB 0.148 41.078 40.800 0.217 0.000 1.173 76 D HN 0.768 nan 8.370 nan 0.000 0.467 77 G N 1.203 110.039 108.800 0.061 0.000 2.166 77 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 77 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 77 G C 0.408 175.331 174.900 0.039 0.000 0.986 77 G CA 0.110 45.236 45.100 0.043 0.000 0.683 77 G HN 0.520 nan 8.290 nan 0.000 0.527 78 V N 0.289 120.221 119.914 0.031 0.000 2.637 78 V HA 0.415 4.534 4.120 -0.000 0.000 0.296 78 V C 0.876 176.984 176.094 0.023 0.000 1.046 78 V CA -0.121 62.192 62.300 0.021 0.000 1.066 78 V CB 1.670 33.488 31.823 -0.008 0.000 0.968 78 V HN 0.248 nan 8.190 nan 0.000 0.483 79 V N 6.552 126.492 119.914 0.042 0.000 2.555 79 V HA 0.512 4.631 4.120 -0.000 0.000 0.302 79 V C -0.269 175.861 176.094 0.061 0.000 1.038 79 V CA -0.572 61.758 62.300 0.051 0.000 0.887 79 V CB 1.790 33.652 31.823 0.065 0.000 0.991 79 V HN 0.610 nan 8.190 nan 0.000 0.434 80 L N 5.320 126.572 121.223 0.049 0.000 2.349 80 L HA 0.677 5.017 4.340 -0.000 0.000 0.278 80 L C -0.558 176.347 176.870 0.058 0.000 0.996 80 L CA -0.334 54.522 54.840 0.027 0.000 0.825 80 L CB 1.453 43.511 42.059 -0.003 0.000 1.243 80 L HN 0.723 nan 8.230 nan 0.000 0.412 81 H N 2.276 121.239 119.070 -0.179 0.000 2.981 81 H HA 0.815 5.371 4.556 -0.000 0.000 0.327 81 H C -1.887 173.061 175.328 -0.634 0.000 1.342 81 H CA -0.454 55.433 56.048 -0.269 0.000 1.123 81 H CB 2.649 32.321 29.762 -0.150 0.000 1.851 81 H HN 0.695 nan 8.280 nan 0.000 0.531 82 A N 2.339 124.501 122.820 -1.097 0.000 2.606 82 A HA 0.466 4.786 4.320 -0.000 0.000 0.293 82 A C -1.228 176.173 177.584 -0.306 0.000 1.082 82 A CA -0.737 50.900 52.037 -0.666 0.000 0.685 82 A CB 1.354 20.162 19.000 -0.320 0.000 1.284 82 A HN 0.496 nan 8.150 nan 0.000 0.408 83 L N 1.169 122.440 121.223 0.079 0.000 2.461 83 L HA 0.171 4.511 4.340 -0.000 0.000 0.272 83 L C 1.072 177.893 176.870 -0.081 0.000 1.197 83 L CA -0.119 54.776 54.840 0.092 0.000 0.836 83 L CB 0.361 42.526 42.059 0.176 0.000 1.105 83 L HN 0.840 nan 8.230 nan 0.000 0.477 84 E N 0.644 120.744 120.200 -0.166 0.000 2.608 84 E HA -0.108 4.242 4.350 -0.000 0.000 0.259 84 E C 0.470 176.975 176.600 -0.159 0.000 0.951 84 E CA 0.400 56.631 56.400 -0.282 0.000 0.945 84 E CB 0.619 30.074 29.700 -0.408 0.000 0.916 84 E HN 0.703 nan 8.360 nan 0.000 0.477 85 T N 1.579 116.052 114.554 -0.134 0.000 3.054 85 T HA 0.272 4.621 4.350 -0.000 0.000 0.255 85 T C 0.359 175.038 174.700 -0.035 0.000 1.035 85 T CA -0.337 61.726 62.100 -0.061 0.000 0.941 85 T CB 0.265 69.112 68.868 -0.035 0.000 1.026 85 T HN 0.236 nan 8.240 nan 0.000 0.533 86 I N 1.380 121.928 120.570 -0.036 0.000 2.607 86 I HA 0.566 4.736 4.170 -0.000 0.000 0.290 86 I C 0.137 176.271 176.117 0.029 0.000 1.129 86 I CA -0.182 61.131 61.300 0.023 0.000 1.042 86 I CB 1.679 39.729 38.000 0.084 0.000 1.242 86 I HN 0.318 nan 8.210 nan 0.000 0.421 87 N N 3.323 122.044 118.700 0.035 0.000 2.531 87 N HA 0.493 5.233 4.740 -0.000 0.000 0.301 87 N C -0.143 175.417 175.510 0.084 0.000 1.310 87 N CA -0.360 52.716 53.050 0.043 0.000 0.949 87 N CB 0.175 38.676 38.487 0.022 0.000 1.111 87 N HN 0.571 nan 8.380 nan 0.000 0.565 88 E N 0.026 120.269 120.200 0.071 0.000 2.026 88 E HA 0.481 4.831 4.350 -0.000 0.000 0.253 88 E C 0.115 176.746 176.600 0.051 0.000 1.056 88 E CA 0.761 57.206 56.400 0.075 0.000 0.927 88 E CB -0.277 29.469 29.700 0.077 0.000 1.172 88 E HN 0.833 nan 8.360 nan 0.000 0.445 89 E N 0.641 120.871 120.200 0.050 0.000 1.614 89 E HA 0.106 4.456 4.350 -0.000 0.000 0.178 89 E C 0.839 177.462 176.600 0.037 0.000 0.742 89 E CA 0.539 56.961 56.400 0.035 0.000 1.147 89 E CB -1.502 28.213 29.700 0.027 0.000 3.484 89 E HN 0.615 nan 8.360 nan 0.000 0.547 90 G N -0.535 108.298 108.800 0.055 0.000 2.338 90 G HA2 0.273 4.233 3.960 -0.000 0.000 0.296 90 G HA3 0.273 4.233 3.960 -0.000 0.000 0.296 90 G C 0.268 175.192 174.900 0.041 0.000 1.040 90 G CA 1.278 46.413 45.100 0.059 0.000 1.004 90 G HN 1.904 nan 8.290 nan 0.000 0.509 91 E N 1.215 121.437 120.200 0.038 0.000 2.109 91 E HA 0.677 5.027 4.350 -0.000 0.000 0.278 91 E C -1.840 174.769 176.600 0.015 0.000 0.954 91 E CA -1.784 54.628 56.400 0.021 0.000 0.779 91 E CB 0.889 30.599 29.700 0.017 0.000 1.093 91 E HN 0.327 nan 8.360 nan 0.000 0.401 92 P HA 0.076 nan 4.420 nan 0.000 0.263 92 P C -0.261 177.033 177.300 -0.009 0.000 1.195 92 P CA 0.161 63.260 63.100 -0.002 0.000 0.762 92 P CB 0.341 32.036 31.700 -0.009 0.000 0.799 93 I N 4.019 124.580 120.570 -0.015 0.000 2.241 93 I HA 0.041 4.211 4.170 -0.000 0.000 0.294 93 I C 1.536 177.640 176.117 -0.021 0.000 1.145 93 I CA -0.286 61.003 61.300 -0.019 0.000 1.261 93 I CB 0.126 38.109 38.000 -0.028 0.000 1.475 93 I HN 0.243 nan 8.210 nan 0.000 0.533 94 E N 2.737 122.925 120.200 -0.020 0.000 2.219 94 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 94 E C 1.144 177.730 176.600 -0.024 0.000 0.998 94 E CA 1.208 57.595 56.400 -0.022 0.000 0.818 94 E CB 0.037 29.724 29.700 -0.022 0.000 0.741 94 E HN 0.581 nan 8.360 nan 0.000 0.477 95 D N 0.586 120.972 120.400 -0.025 0.000 2.219 95 D HA -0.084 4.555 4.640 -0.000 0.000 0.205 95 D C 0.819 177.100 176.300 -0.031 0.000 0.970 95 D CA 0.652 54.634 54.000 -0.031 0.000 0.851 95 D CB -0.091 40.691 40.800 -0.031 0.000 0.943 95 D HN 0.089 nan 8.370 nan 0.000 0.488 96 N N -0.146 118.541 118.700 -0.022 0.000 2.251 96 N HA 0.189 4.929 4.740 -0.000 0.000 0.217 96 N C -0.260 175.248 175.510 -0.004 0.000 1.124 96 N CA -0.018 53.026 53.050 -0.010 0.000 0.843 96 N CB 1.198 39.680 38.487 -0.009 0.000 1.024 96 N HN 0.203 nan 8.380 nan 0.000 0.501 97 I N 0.295 120.860 120.570 -0.008 0.000 2.433 97 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 97 I C -0.399 175.722 176.117 0.008 0.000 1.001 97 I CA -0.849 60.452 61.300 0.001 0.000 1.119 97 I CB 2.593 40.584 38.000 -0.015 0.000 1.289 97 I HN -0.324 nan 8.210 nan 0.000 0.438 98 V N 5.116 125.056 119.914 0.043 0.000 2.612 98 V HA 0.402 4.522 4.120 -0.000 0.000 0.301 98 V C -0.495 175.633 176.094 0.057 0.000 1.046 98 V CA -0.357 61.971 62.300 0.047 0.000 0.946 98 V CB 2.080 33.948 31.823 0.074 0.000 1.003 98 V HN 0.732 nan 8.190 nan 0.000 0.459 99 E N 3.676 123.882 120.200 0.010 0.000 2.185 99 E HA 0.524 4.874 4.350 -0.000 0.000 0.261 99 E C -1.545 175.020 176.600 -0.057 0.000 0.879 99 E CA -0.335 56.058 56.400 -0.012 0.000 0.756 99 E CB 1.767 31.445 29.700 -0.037 0.000 1.152 99 E HN 0.310 nan 8.360 nan 0.000 0.416 100 V N 5.183 125.057 119.914 -0.066 0.000 2.327 100 V HA 0.240 4.360 4.120 -0.000 0.000 0.272 100 V C -1.000 174.983 176.094 -0.185 0.000 1.019 100 V CA -0.849 61.291 62.300 -0.267 0.000 0.814 100 V CB 0.851 32.181 31.823 -0.822 0.000 1.040 100 V HN 0.878 nan 8.190 nan 0.000 0.440 101 D N 4.069 124.388 120.400 -0.134 0.000 3.082 101 D HA -0.150 4.490 4.640 -0.000 0.000 0.234 101 D C 1.322 177.580 176.300 -0.070 0.000 1.159 101 D CA 1.728 55.672 54.000 -0.093 0.000 0.875 101 D CB -1.111 39.630 40.800 -0.099 0.000 0.946 101 D HN 1.228 nan 8.370 nan 0.000 0.411 102 G N -0.233 108.529 108.800 -0.064 0.000 2.212 102 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.266 102 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.266 102 G C 0.267 175.117 174.900 -0.084 0.000 0.978 102 G CA 0.794 45.857 45.100 -0.062 0.000 0.632 102 G HN 0.592 nan 8.290 nan 0.000 0.537 103 K N 0.513 120.855 120.400 -0.096 0.000 2.316 103 K HA 0.521 4.840 4.320 -0.000 0.000 0.251 103 K C -0.606 175.798 176.600 -0.327 0.000 0.934 103 K CA -0.711 55.446 56.287 -0.216 0.000 0.802 103 K CB 2.142 34.507 32.500 -0.225 0.000 1.171 103 K HN 0.292 nan 8.250 nan 0.000 0.426 104 E N 1.840 121.754 120.200 -0.478 0.000 2.191 104 E HA 0.335 4.684 4.350 -0.000 0.000 0.278 104 E C -1.193 175.053 176.600 -0.590 0.000 0.972 104 E CA -0.525 55.658 56.400 -0.361 0.000 0.804 104 E CB 1.109 30.689 29.700 -0.200 0.000 1.110 104 E HN 0.360 nan 8.360 nan 0.000 0.394 105 Y N -0.495 119.799 120.300 -0.010 0.000 2.562 105 Y HA 0.369 4.919 4.550 -0.000 0.000 0.345 105 Y C 0.622 176.537 175.900 0.026 0.000 1.045 105 Y CA -0.796 57.326 58.100 0.037 0.000 1.028 105 Y CB 1.707 40.228 38.460 0.102 0.000 1.297 105 Y HN 0.613 nan 8.280 nan 0.000 0.463 106 A N 0.852 123.778 122.820 0.178 0.000 1.878 106 A HA 0.287 4.606 4.320 -0.000 0.000 0.213 106 A C 0.061 177.705 177.584 0.100 0.000 1.192 106 A CA 0.960 53.047 52.037 0.084 0.000 0.619 106 A CB 0.021 19.025 19.000 0.007 0.000 0.837 106 A HN 0.362 nan 8.150 nan 0.000 0.446 107 V N -0.688 119.307 119.914 0.135 0.000 2.531 107 V HA 0.395 4.515 4.120 -0.000 0.000 0.301 107 V C -1.350 174.829 176.094 0.142 0.000 1.034 107 V CA -0.541 61.819 62.300 0.100 0.000 0.865 107 V CB 1.387 33.223 31.823 0.022 0.000 0.995 107 V HN 0.392 nan 8.190 nan 0.000 0.424 108 Y N 6.041 126.314 120.300 -0.045 0.000 2.328 108 Y HA 0.683 5.233 4.550 -0.000 0.000 0.333 108 Y C -0.740 175.116 175.900 -0.073 0.000 0.958 108 Y CA -0.961 57.025 58.100 -0.191 0.000 1.167 108 Y CB 1.199 39.378 38.460 -0.468 0.000 1.151 108 Y HN 0.455 nan 8.280 nan 0.000 0.470 109 I N 6.586 126.857 120.570 -0.499 0.000 2.355 109 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 109 I C 0.934 176.711 176.117 -0.567 0.000 0.999 109 I CA -0.447 60.641 61.300 -0.353 0.000 1.163 109 I CB 0.721 38.596 38.000 -0.208 0.000 1.316 109 I HN 0.854 nan 8.210 nan 0.000 0.454 110 G N 6.434 115.037 108.800 -0.327 0.000 2.529 110 G HA2 0.105 4.064 3.960 -0.000 0.000 0.277 110 G HA3 0.105 4.064 3.960 -0.000 0.000 0.277 110 G C 0.250 175.132 174.900 -0.030 0.000 1.383 110 G CA -0.492 44.547 45.100 -0.101 0.000 1.050 110 G HN 0.616 nan 8.290 nan 0.000 0.526 111 N N -0.040 118.701 118.700 0.069 0.000 2.513 111 N HA 0.090 4.830 4.740 -0.000 0.000 0.274 111 N C 0.108 175.647 175.510 0.048 0.000 1.189 111 N CA -0.020 53.060 53.050 0.051 0.000 0.975 111 N CB 0.494 39.032 38.487 0.085 0.000 1.157 111 N HN 0.602 nan 8.380 nan 0.000 0.465 112 N N -1.732 116.991 118.700 0.039 0.000 2.721 112 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 112 N C -1.211 174.340 175.510 0.067 0.000 1.072 112 N CA 0.085 53.170 53.050 0.059 0.000 0.710 112 N CB -0.937 37.597 38.487 0.077 0.000 0.993 112 N HN 0.173 nan 8.380 nan 0.000 0.547 113 V N 0.261 120.197 119.914 0.037 0.000 2.547 113 V HA 0.487 4.607 4.120 -0.000 0.000 0.299 113 V C 0.344 176.450 176.094 0.019 0.000 1.040 113 V CA -0.480 61.840 62.300 0.034 0.000 0.913 113 V CB 2.056 33.875 31.823 -0.006 0.000 0.992 113 V HN 0.178 nan 8.190 nan 0.000 0.449 114 S N 5.426 121.143 115.700 0.028 0.000 2.474 114 S HA 0.581 5.051 4.470 -0.000 0.000 0.321 114 S C -0.459 174.032 174.600 -0.182 0.000 1.080 114 S CA -0.470 57.715 58.200 -0.025 0.000 1.106 114 S CB 0.707 63.979 63.200 0.120 0.000 0.984 114 S HN 0.508 nan 8.310 nan 0.000 0.464 115 L N 3.376 124.501 121.223 -0.164 0.000 2.288 115 L HA 0.495 4.835 4.340 -0.000 0.000 0.283 115 L C 0.705 177.434 176.870 -0.235 0.000 1.072 115 L CA -0.618 54.107 54.840 -0.192 0.000 0.862 115 L CB 0.237 42.227 42.059 -0.116 0.000 1.245 115 L HN 0.652 nan 8.230 nan 0.000 0.432 116 A N 2.844 125.451 122.820 -0.356 0.000 2.386 116 A HA 0.223 4.543 4.320 -0.000 0.000 0.246 116 A C 0.341 177.802 177.584 -0.205 0.000 1.089 116 A CA -0.453 51.374 52.037 -0.348 0.000 0.790 116 A CB 0.070 18.836 19.000 -0.391 0.000 1.042 116 A HN 0.660 nan 8.150 nan 0.000 0.497 117 H N 0.688 119.757 119.070 -0.002 0.000 3.173 117 H HA -0.055 4.501 4.556 -0.000 0.000 0.311 117 H C 0.390 175.724 175.328 0.010 0.000 0.972 117 H CA 1.546 57.603 56.048 0.014 0.000 1.384 117 H CB -0.010 29.774 29.762 0.037 0.000 1.349 117 H HN 0.803 nan 8.280 nan 0.000 0.582 118 Q N -0.460 119.414 119.800 0.124 0.000 2.406 118 Q HA -0.216 4.124 4.340 -0.000 0.000 0.236 118 Q C 0.383 176.420 176.000 0.062 0.000 0.799 118 Q CA 0.962 56.812 55.803 0.080 0.000 1.286 118 Q CB -1.329 27.454 28.738 0.076 0.000 1.615 118 Q HN 0.810 nan 8.270 nan 0.000 0.621 119 S N -0.118 115.606 115.700 0.040 0.000 2.641 119 S HA 0.452 4.922 4.470 -0.000 0.000 0.261 119 S C -0.025 174.622 174.600 0.078 0.000 1.257 119 S CA -0.289 57.939 58.200 0.046 0.000 0.983 119 S CB 2.012 65.198 63.200 -0.022 0.000 0.990 119 S HN 0.346 nan 8.310 nan 0.000 0.572 120 Q N -0.553 119.325 119.800 0.130 0.000 2.352 120 Q HA 0.550 4.890 4.340 -0.000 0.000 0.270 120 Q C -2.417 173.649 176.000 0.110 0.000 1.006 120 Q CA -0.746 55.156 55.803 0.165 0.000 0.880 120 Q CB 1.980 30.901 28.738 0.306 0.000 1.392 120 Q HN 0.640 nan 8.270 nan 0.000 0.401 121 V N 3.897 123.844 119.914 0.055 0.000 2.407 121 V HA 0.391 4.510 4.120 -0.000 0.000 0.291 121 V C -0.761 175.363 176.094 0.051 0.000 1.018 121 V CA -0.663 61.633 62.300 -0.006 0.000 0.842 121 V CB 1.424 33.234 31.823 -0.021 0.000 0.996 121 V HN 0.723 nan 8.190 nan 0.000 0.426 122 H N 3.165 122.223 119.070 -0.020 0.000 2.481 122 H HA 0.585 5.140 4.556 -0.000 0.000 0.333 122 H C 0.242 175.686 175.328 0.195 0.000 1.066 122 H CA 0.003 56.099 56.048 0.080 0.000 1.209 122 H CB 2.096 31.848 29.762 -0.016 0.000 1.445 122 H HN 0.780 nan 8.280 nan 0.000 0.488 123 G N 4.411 113.210 108.800 -0.002 0.000 2.569 123 G HA2 0.187 4.147 3.960 -0.000 0.000 0.249 123 G HA3 0.187 4.147 3.960 -0.000 0.000 0.249 123 G C -2.540 172.557 174.900 0.329 0.000 1.216 123 G CA -1.164 44.010 45.100 0.124 0.000 0.845 123 G HN 0.468 nan 8.290 nan 0.000 0.568 124 P HA 0.413 nan 4.420 nan 0.000 0.276 124 P C -0.613 176.711 177.300 0.039 0.000 1.243 124 P CA 0.071 63.205 63.100 0.057 0.000 0.768 124 P CB 1.402 33.105 31.700 0.005 0.000 0.856 125 A N 2.716 125.565 122.820 0.049 0.000 2.589 125 A HA 0.750 5.070 4.320 -0.000 0.000 0.296 125 A C -1.614 176.005 177.584 0.059 0.000 1.062 125 A CA -0.565 51.492 52.037 0.033 0.000 0.686 125 A CB 1.530 20.548 19.000 0.031 0.000 1.282 125 A HN 0.544 nan 8.150 nan 0.000 0.404 126 A N 0.641 123.492 122.820 0.052 0.000 2.422 126 A HA 0.744 5.064 4.320 -0.000 0.000 0.302 126 A C -1.318 176.319 177.584 0.088 0.000 1.041 126 A CA -0.500 51.601 52.037 0.107 0.000 0.708 126 A CB 1.593 20.634 19.000 0.068 0.000 1.257 126 A HN 1.559 nan 8.150 nan 0.000 0.414 127 V N 2.291 122.278 119.914 0.121 0.000 2.407 127 V HA 0.613 4.733 4.120 -0.000 0.000 0.291 127 V C 0.936 177.102 176.094 0.120 0.000 1.018 127 V CA -0.129 62.215 62.300 0.074 0.000 0.842 127 V CB 1.485 33.320 31.823 0.020 0.000 0.996 127 V HN 1.224 nan 8.190 nan 0.000 0.426 128 G N 2.652 111.515 108.800 0.106 0.000 2.572 128 G HA2 0.342 4.302 3.960 -0.000 0.000 0.261 128 G HA3 0.342 4.302 3.960 -0.000 0.000 0.261 128 G C -0.367 174.597 174.900 0.106 0.000 1.197 128 G CA -0.426 44.746 45.100 0.121 0.000 0.870 128 G HN 0.662 nan 8.290 nan 0.000 0.548 129 D N 0.413 120.882 120.400 0.115 0.000 2.515 129 D HA 0.078 4.718 4.640 -0.000 0.000 0.232 129 D C 0.633 176.988 176.300 0.091 0.000 1.157 129 D CA 0.826 54.886 54.000 0.099 0.000 0.871 129 D CB 0.346 41.205 40.800 0.099 0.000 1.200 129 D HN 0.501 nan 8.370 nan 0.000 0.466 130 D N 0.068 120.523 120.400 0.093 0.000 2.772 130 D HA -0.166 4.474 4.640 -0.000 0.000 0.233 130 D C -0.497 175.879 176.300 0.128 0.000 1.143 130 D CA 0.800 54.865 54.000 0.107 0.000 0.700 130 D CB -1.283 39.578 40.800 0.102 0.000 1.076 130 D HN 0.237 nan 8.370 nan 0.000 0.430 131 T N 0.502 115.129 114.554 0.123 0.000 2.888 131 T HA 0.479 4.828 4.350 -0.000 0.000 0.284 131 T C -0.364 174.448 174.700 0.186 0.000 1.017 131 T CA -0.533 61.653 62.100 0.145 0.000 1.022 131 T CB 1.498 70.426 68.868 0.100 0.000 1.013 131 T HN 0.112 nan 8.240 nan 0.000 0.465 132 F N 4.570 124.558 119.950 0.064 0.000 2.404 132 F HA 0.548 5.075 4.527 -0.000 0.000 0.354 132 F C -0.802 175.021 175.800 0.039 0.000 1.122 132 F CA -1.272 56.762 58.000 0.056 0.000 1.080 132 F CB 0.477 39.525 39.000 0.081 0.000 1.131 132 F HN 0.278 nan 8.300 nan 0.000 0.471 133 I N 6.538 126.853 120.570 -0.425 0.000 2.306 133 I HA 0.252 4.422 4.170 -0.000 0.000 0.288 133 I C 0.999 176.743 176.117 -0.621 0.000 1.036 133 I CA -0.380 60.717 61.300 -0.338 0.000 1.221 133 I CB 0.308 38.195 38.000 -0.190 0.000 1.385 133 I HN 0.709 nan 8.210 nan 0.000 0.472 134 G N 6.193 114.742 108.800 -0.418 0.000 2.690 134 G HA2 0.207 4.167 3.960 -0.000 0.000 0.239 134 G HA3 0.207 4.167 3.960 -0.000 0.000 0.239 134 G C 0.266 175.092 174.900 -0.123 0.000 1.233 134 G CA -0.611 44.334 45.100 -0.258 0.000 0.847 134 G HN 0.492 nan 8.290 nan 0.000 0.588 135 M N 0.518 120.134 119.600 0.027 0.000 2.260 135 M HA 0.099 4.579 4.480 -0.000 0.000 0.348 135 M C 1.133 177.477 176.300 0.072 0.000 1.342 135 M CA 1.077 56.426 55.300 0.082 0.000 1.040 135 M CB 0.282 32.988 32.600 0.178 0.000 1.810 135 M HN 0.767 nan 8.290 nan 0.000 0.453 136 Q N -1.072 118.768 119.800 0.066 0.000 2.452 136 Q HA -0.241 4.099 4.340 -0.000 0.000 0.248 136 Q C -0.159 175.887 176.000 0.076 0.000 0.874 136 Q CA 0.624 56.466 55.803 0.065 0.000 1.208 136 Q CB -1.732 27.043 28.738 0.060 0.000 1.569 136 Q HN 0.915 nan 8.270 nan 0.000 0.579 137 A N 0.221 123.083 122.820 0.070 0.000 2.259 137 A HA 0.734 5.054 4.320 -0.000 0.000 0.278 137 A C -0.528 177.177 177.584 0.202 0.000 1.107 137 A CA -0.077 52.023 52.037 0.105 0.000 0.828 137 A CB 0.567 19.595 19.000 0.048 0.000 1.111 137 A HN 0.265 nan 8.150 nan 0.000 0.498 138 F N -0.023 119.940 119.950 0.022 0.000 2.574 138 F HA 0.569 5.096 4.527 -0.000 0.000 0.313 138 F C -1.144 174.699 175.800 0.072 0.000 1.130 138 F CA -0.783 57.243 58.000 0.044 0.000 0.936 138 F CB 1.983 41.008 39.000 0.043 0.000 1.219 138 F HN 0.332 nan 8.300 nan 0.000 0.445 139 V N 6.757 126.370 119.914 -0.501 0.000 2.531 139 V HA 0.585 4.704 4.120 -0.000 0.000 0.301 139 V C -1.516 174.246 176.094 -0.553 0.000 1.034 139 V CA -0.795 61.270 62.300 -0.393 0.000 0.865 139 V CB 1.718 33.447 31.823 -0.157 0.000 0.995 139 V HN 0.597 nan 8.190 nan 0.000 0.424 140 F N 4.272 123.867 119.950 -0.591 0.000 2.605 140 F HA 0.520 5.047 4.527 -0.000 0.000 0.320 140 F C 0.166 175.878 175.800 -0.146 0.000 1.159 140 F CA -1.603 56.169 58.000 -0.381 0.000 0.999 140 F CB 1.651 40.364 39.000 -0.478 0.000 1.258 140 F HN 0.603 nan 8.300 nan 0.000 0.464 141 K N 2.657 122.819 120.400 -0.396 0.000 3.096 141 K HA -0.132 4.188 4.320 -0.000 0.000 0.266 141 K C -0.767 175.698 176.600 -0.224 0.000 1.043 141 K CA 1.167 57.203 56.287 -0.419 0.000 0.758 141 K CB -1.404 30.674 32.500 -0.704 0.000 1.260 141 K HN 0.569 nan 8.250 nan 0.000 0.481 142 S N -0.114 115.509 115.700 -0.130 0.000 2.618 142 S HA 0.511 4.981 4.470 -0.000 0.000 0.277 142 S C -1.147 173.424 174.600 -0.048 0.000 1.138 142 S CA -1.237 56.911 58.200 -0.087 0.000 0.844 142 S CB 1.954 65.106 63.200 -0.079 0.000 1.127 142 S HN 0.098 nan 8.310 nan 0.000 0.474 143 K N 1.819 122.197 120.400 -0.037 0.000 2.450 143 K HA 0.512 4.832 4.320 -0.000 0.000 0.257 143 K C -1.337 175.257 176.600 -0.010 0.000 0.953 143 K CA -0.476 55.800 56.287 -0.017 0.000 0.844 143 K CB 1.855 34.343 32.500 -0.021 0.000 1.103 143 K HN 0.360 nan 8.250 nan 0.000 0.429 144 V N 2.181 122.098 119.914 0.005 0.000 2.439 144 V HA 0.328 4.448 4.120 -0.000 0.000 0.282 144 V C 1.063 177.173 176.094 0.026 0.000 1.039 144 V CA -0.568 61.740 62.300 0.012 0.000 0.913 144 V CB 1.509 33.341 31.823 0.016 0.000 0.983 144 V HN 0.900 nan 8.190 nan 0.000 0.460 145 G N 4.016 112.831 108.800 0.024 0.000 2.570 145 G HA2 0.152 4.112 3.960 -0.000 0.000 0.276 145 G HA3 0.152 4.112 3.960 -0.000 0.000 0.276 145 G C 0.098 175.028 174.900 0.050 0.000 1.346 145 G CA -0.675 44.443 45.100 0.030 0.000 1.034 145 G HN 0.833 nan 8.290 nan 0.000 0.512 146 N N -0.592 118.139 118.700 0.052 0.000 2.483 146 N HA 0.031 4.771 4.740 -0.000 0.000 0.269 146 N C -0.197 175.357 175.510 0.073 0.000 1.209 146 N CA -0.361 52.730 53.050 0.067 0.000 0.969 146 N CB 0.733 39.258 38.487 0.063 0.000 1.173 146 N HN 0.583 nan 8.380 nan 0.000 0.475 147 N N -1.144 117.609 118.700 0.089 0.000 2.721 147 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 147 N C -0.795 174.785 175.510 0.116 0.000 1.072 147 N CA 0.547 53.658 53.050 0.102 0.000 0.710 147 N CB -1.579 36.961 38.487 0.087 0.000 0.993 147 N HN 0.496 nan 8.380 nan 0.000 0.547 148 C N -0.274 119.099 119.300 0.121 0.000 2.345 148 C HA 0.730 5.190 4.460 -0.000 0.000 0.370 148 C C 0.909 176.013 174.990 0.191 0.000 1.209 148 C CA -0.556 58.543 59.018 0.136 0.000 2.133 148 C CB 2.197 29.995 27.740 0.097 0.000 2.293 148 C HN 0.152 nan 8.230 nan 0.000 0.544 149 V N 2.373 122.421 119.914 0.223 0.000 2.524 149 V HA 0.335 4.455 4.120 -0.000 0.000 0.297 149 V C -0.979 175.240 176.094 0.209 0.000 1.035 149 V CA -0.231 62.233 62.300 0.273 0.000 0.867 149 V CB 1.398 33.419 31.823 0.328 0.000 1.004 149 V HN 0.577 nan 8.190 nan 0.000 0.426 150 L N 5.022 126.341 121.223 0.160 0.000 2.255 150 L HA 0.437 4.777 4.340 -0.000 0.000 0.289 150 L C 0.726 177.634 176.870 0.062 0.000 1.046 150 L CA 0.410 55.304 54.840 0.090 0.000 0.816 150 L CB 0.848 42.932 42.059 0.041 0.000 1.197 150 L HN 0.615 nan 8.230 nan 0.000 0.427 151 E N 4.767 124.964 120.200 -0.006 0.000 2.428 151 E HA 0.094 4.444 4.350 -0.000 0.000 0.257 151 E C -2.145 174.460 176.600 0.009 0.000 1.197 151 E CA -1.668 54.644 56.400 -0.147 0.000 0.974 151 E CB 0.073 29.668 29.700 -0.174 0.000 0.976 151 E HN 0.330 nan 8.360 nan 0.000 0.463 152 P HA -0.080 nan 4.420 nan 0.000 0.262 152 P C -0.341 177.007 177.300 0.079 0.000 1.182 152 P CA 0.512 63.672 63.100 0.100 0.000 0.761 152 P CB 0.469 32.259 31.700 0.149 0.000 0.795 153 R N -0.931 119.613 120.500 0.074 0.000 3.989 153 R HA -0.123 4.217 4.340 -0.000 0.000 0.377 153 R C 0.335 176.680 176.300 0.076 0.000 1.158 153 R CA 1.154 57.297 56.100 0.071 0.000 1.035 153 R CB -2.524 27.814 30.300 0.063 0.000 1.557 153 R HN 0.740 nan 8.270 nan 0.000 0.551 154 S N -0.449 115.297 115.700 0.077 0.000 2.645 154 S HA 0.824 5.294 4.470 -0.000 0.000 0.266 154 S C 0.190 174.856 174.600 0.110 0.000 1.258 154 S CA -0.061 58.188 58.200 0.081 0.000 0.990 154 S CB 2.549 65.791 63.200 0.070 0.000 0.967 154 S HN 0.541 nan 8.310 nan 0.000 0.556 155 A N -0.195 122.693 122.820 0.114 0.000 2.574 155 A HA 0.818 5.138 4.320 -0.000 0.000 0.297 155 A C -0.886 176.758 177.584 0.100 0.000 1.062 155 A CA -0.505 51.629 52.037 0.161 0.000 0.686 155 A CB 1.171 20.331 19.000 0.267 0.000 1.285 155 A HN 1.815 nan 8.150 nan 0.000 0.403 156 A N 1.690 124.547 122.820 0.062 0.000 2.340 156 A HA 0.725 5.045 4.320 -0.000 0.000 0.297 156 A C -0.980 176.602 177.584 -0.002 0.000 1.195 156 A CA -0.182 51.865 52.037 0.017 0.000 0.769 156 A CB 0.169 19.160 19.000 -0.015 0.000 1.163 156 A HN 0.754 nan 8.150 nan 0.000 0.472 157 I N 2.164 122.752 120.570 0.030 0.000 2.439 157 I HA 0.526 4.695 4.170 -0.000 0.000 0.285 157 I C 1.066 177.151 176.117 -0.052 0.000 1.021 157 I CA -0.123 61.189 61.300 0.020 0.000 1.091 157 I CB 1.890 39.989 38.000 0.165 0.000 1.242 157 I HN 1.040 nan 8.210 nan 0.000 0.439 158 G N 4.550 113.265 108.800 -0.141 0.000 2.176 158 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.252 158 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.252 158 G C -0.122 174.726 174.900 -0.087 0.000 1.024 158 G CA 0.300 45.317 45.100 -0.139 0.000 0.755 158 G HN 0.766 nan 8.290 nan 0.000 0.507 159 V N -4.593 115.277 119.914 -0.073 0.000 3.156 159 V HA 0.987 5.107 4.120 -0.000 0.000 0.311 159 V C 0.046 176.112 176.094 -0.047 0.000 1.208 159 V CA -0.448 61.822 62.300 -0.051 0.000 1.063 159 V CB 1.925 33.727 31.823 -0.036 0.000 1.098 159 V HN 0.447 nan 8.190 nan 0.000 0.452 160 T N 3.209 117.741 114.554 -0.038 0.000 2.786 160 T HA 0.631 4.981 4.350 -0.000 0.000 0.283 160 T C -0.537 174.148 174.700 -0.026 0.000 0.992 160 T CA -0.132 61.950 62.100 -0.031 0.000 0.954 160 T CB 0.853 69.703 68.868 -0.030 0.000 0.934 160 T HN 0.579 nan 8.240 nan 0.000 0.440 161 I N 5.873 126.431 120.570 -0.020 0.000 2.304 161 I HA 0.309 4.478 4.170 -0.000 0.000 0.291 161 I C -2.107 174.004 176.117 -0.011 0.000 1.018 161 I CA -3.201 58.089 61.300 -0.017 0.000 1.260 161 I CB 0.645 38.641 38.000 -0.007 0.000 1.390 161 I HN 0.284 nan 8.210 nan 0.000 0.475 162 P HA 0.049 nan 4.420 nan 0.000 0.269 162 P C -0.464 176.836 177.300 0.000 0.000 1.217 162 P CA -0.246 62.846 63.100 -0.012 0.000 0.783 162 P CB 0.534 32.222 31.700 -0.020 0.000 0.898 163 D N 0.341 120.746 120.400 0.008 0.000 2.472 163 D HA 0.230 4.870 4.640 -0.000 0.000 0.237 163 D C 1.599 177.915 176.300 0.026 0.000 1.141 163 D CA 1.692 55.705 54.000 0.022 0.000 0.875 163 D CB -0.306 40.507 40.800 0.021 0.000 1.192 163 D HN 0.695 nan 8.370 nan 0.000 0.450 164 G N 1.262 110.089 108.800 0.046 0.000 2.155 164 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 164 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 164 G C 0.409 175.338 174.900 0.047 0.000 0.983 164 G CA 0.137 45.270 45.100 0.055 0.000 0.676 164 G HN 0.398 nan 8.290 nan 0.000 0.528 165 R N -0.815 119.704 120.500 0.031 0.000 2.797 165 R HA 0.752 5.092 4.340 -0.000 0.000 0.251 165 R C 0.075 176.410 176.300 0.058 0.000 1.107 165 R CA -0.474 55.617 56.100 -0.016 0.000 1.084 165 R CB 0.785 31.041 30.300 -0.074 0.000 1.205 165 R HN 0.618 nan 8.270 nan 0.000 0.515 166 Y N -2.316 117.915 120.300 -0.114 0.000 2.581 166 Y HA 0.698 5.248 4.550 -0.000 0.000 0.345 166 Y C -0.743 175.112 175.900 -0.076 0.000 1.036 166 Y CA -1.283 56.759 58.100 -0.096 0.000 1.042 166 Y CB 1.331 39.670 38.460 -0.201 0.000 1.289 166 Y HN 0.356 nan 8.280 nan 0.000 0.471 167 I N 3.523 124.189 120.570 0.160 0.000 2.382 167 I HA 0.386 4.556 4.170 -0.000 0.000 0.285 167 I C -2.562 173.664 176.117 0.181 0.000 1.007 167 I CA -2.435 58.908 61.300 0.071 0.000 1.142 167 I CB 1.822 39.851 38.000 0.048 0.000 1.289 167 I HN 0.378 nan 8.210 nan 0.000 0.453 168 P HA -0.071 nan 4.420 nan 0.000 0.266 168 P C -0.174 177.203 177.300 0.127 0.000 1.186 168 P CA -0.064 63.165 63.100 0.214 0.000 0.767 168 P CB 0.485 32.280 31.700 0.158 0.000 0.820 169 A N 2.925 125.815 122.820 0.117 0.000 2.565 169 A HA 0.380 4.699 4.320 -0.000 0.000 0.237 169 A C 1.674 179.306 177.584 0.080 0.000 1.053 169 A CA 0.838 52.928 52.037 0.089 0.000 0.755 169 A CB -1.408 17.654 19.000 0.102 0.000 0.980 169 A HN 0.898 nan 8.150 nan 0.000 0.506 170 G N 1.033 109.875 108.800 0.070 0.000 2.234 170 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 170 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 170 G C 0.442 175.375 174.900 0.056 0.000 0.987 170 G CA 0.613 45.749 45.100 0.060 0.000 0.625 170 G HN 1.241 nan 8.290 nan 0.000 0.532 171 M N 1.914 121.549 119.600 0.058 0.000 2.188 171 M HA 0.534 5.014 4.480 -0.000 0.000 0.354 171 M C -0.140 176.192 176.300 0.054 0.000 1.342 171 M CA -0.209 55.120 55.300 0.048 0.000 1.117 171 M CB 0.928 33.552 32.600 0.040 0.000 1.670 171 M HN -0.029 nan 8.290 nan 0.000 0.466 172 V N 6.790 126.735 119.914 0.051 0.000 2.333 172 V HA 0.273 4.393 4.120 -0.000 0.000 0.274 172 V C -0.370 175.754 176.094 0.050 0.000 1.028 172 V CA -0.698 61.642 62.300 0.066 0.000 0.851 172 V CB 1.109 32.972 31.823 0.068 0.000 1.000 172 V HN 0.635 nan 8.190 nan 0.000 0.456 173 V N 5.178 125.121 119.914 0.048 0.000 2.333 173 V HA 0.287 4.407 4.120 -0.000 0.000 0.274 173 V C 1.120 177.232 176.094 0.029 0.000 1.028 173 V CA 0.261 62.576 62.300 0.025 0.000 0.851 173 V CB 1.211 33.039 31.823 0.008 0.000 1.000 173 V HN 1.027 nan 8.190 nan 0.000 0.456 174 T N -0.556 114.012 114.554 0.022 0.000 3.040 174 T HA 0.201 4.551 4.350 -0.000 0.000 0.266 174 T C 0.568 175.268 174.700 -0.001 0.000 1.005 174 T CA 0.333 62.444 62.100 0.019 0.000 0.906 174 T CB 0.329 69.215 68.868 0.031 0.000 1.082 174 T HN 0.672 nan 8.240 nan 0.000 0.531 175 S N 0.075 115.771 115.700 -0.006 0.000 2.548 175 S HA 0.507 4.977 4.470 -0.000 0.000 0.286 175 S C 0.604 175.192 174.600 -0.020 0.000 1.098 175 S CA -0.660 57.532 58.200 -0.014 0.000 0.930 175 S CB 2.445 65.638 63.200 -0.011 0.000 1.070 175 S HN -0.058 nan 8.310 nan 0.000 0.480 176 Q N 2.142 121.928 119.800 -0.024 0.000 2.170 176 Q HA 0.079 4.419 4.340 -0.000 0.000 0.203 176 Q C 2.103 178.087 176.000 -0.026 0.000 0.976 176 Q CA 2.306 58.093 55.803 -0.027 0.000 0.858 176 Q CB -0.886 27.835 28.738 -0.027 0.000 0.907 176 Q HN 0.965 nan 8.270 nan 0.000 0.433 177 A N 0.922 123.729 122.820 -0.023 0.000 1.883 177 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 177 A C 1.895 179.463 177.584 -0.027 0.000 1.186 177 A CA 1.860 53.884 52.037 -0.023 0.000 0.624 177 A CB -0.736 18.253 19.000 -0.019 0.000 0.822 177 A HN 0.674 nan 8.150 nan 0.000 0.444 178 E N -0.143 120.042 120.200 -0.025 0.000 2.107 178 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 178 E C 2.033 178.609 176.600 -0.039 0.000 0.982 178 E CA 0.896 57.278 56.400 -0.030 0.000 0.809 178 E CB -0.450 29.237 29.700 -0.022 0.000 0.756 178 E HN 0.481 nan 8.360 nan 0.000 0.459 179 A N 1.976 124.775 122.820 -0.036 0.000 1.972 179 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 179 A C 1.745 179.300 177.584 -0.048 0.000 1.169 179 A CA 1.736 53.748 52.037 -0.041 0.000 0.635 179 A CB -0.383 18.597 19.000 -0.033 0.000 0.810 179 A HN 0.124 nan 8.150 nan 0.000 0.446 180 D N -0.546 119.829 120.400 -0.042 0.000 2.178 180 D HA -0.064 4.575 4.640 -0.000 0.000 0.202 180 D C 1.439 177.708 176.300 -0.052 0.000 0.974 180 D CA 1.106 55.081 54.000 -0.042 0.000 0.841 180 D CB -0.072 40.708 40.800 -0.034 0.000 0.953 180 D HN 0.204 nan 8.370 nan 0.000 0.478 181 K N -0.057 120.309 120.400 -0.057 0.000 2.458 181 K HA 0.201 4.520 4.320 -0.000 0.000 0.194 181 K C 0.241 176.779 176.600 -0.104 0.000 1.024 181 K CA -0.137 56.109 56.287 -0.069 0.000 1.108 181 K CB -0.140 32.327 32.500 -0.057 0.000 0.846 181 K HN 0.106 nan 8.250 nan 0.000 0.518 182 L N 2.353 123.502 121.223 -0.123 0.000 2.467 182 L HA 0.116 4.456 4.340 -0.000 0.000 0.270 182 L C -1.777 174.931 176.870 -0.271 0.000 1.205 182 L CA -1.717 53.002 54.840 -0.203 0.000 0.828 182 L CB -0.066 41.877 42.059 -0.192 0.000 1.101 182 L HN 0.054 nan 8.230 nan 0.000 0.479 183 P HA 0.079 nan 4.420 nan 0.000 0.272 183 P C -0.905 176.117 177.300 -0.463 0.000 1.230 183 P CA -0.328 62.469 63.100 -0.505 0.000 0.788 183 P CB 0.634 31.889 31.700 -0.742 0.000 0.949 184 E N 0.161 120.233 120.200 -0.213 0.000 2.277 184 E HA 0.278 4.628 4.350 -0.000 0.000 0.274 184 E C -0.611 176.019 176.600 0.049 0.000 1.022 184 E CA -0.969 55.389 56.400 -0.069 0.000 0.853 184 E CB 1.075 30.762 29.700 -0.023 0.000 1.086 184 E HN 0.109 nan 8.360 nan 0.000 0.397 185 V N 3.688 123.660 119.914 0.097 0.000 2.508 185 V HA 0.127 4.247 4.120 -0.000 0.000 0.281 185 V C 0.449 176.609 176.094 0.111 0.000 1.041 185 V CA 0.206 62.577 62.300 0.118 0.000 1.016 185 V CB 0.782 32.712 31.823 0.178 0.000 0.984 185 V HN 0.824 nan 8.190 nan 0.000 0.478 186 T N 0.323 114.957 114.554 0.134 0.000 2.888 186 T HA 0.362 4.711 4.350 -0.000 0.000 0.288 186 T C 0.639 175.384 174.700 0.076 0.000 1.063 186 T CA -0.783 61.375 62.100 0.096 0.000 1.010 186 T CB 1.561 70.479 68.868 0.083 0.000 1.214 186 T HN 0.442 nan 8.240 nan 0.000 0.533 187 D N 1.104 121.532 120.400 0.047 0.000 2.133 187 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 187 D C 1.563 177.842 176.300 -0.035 0.000 0.997 187 D CA 1.680 55.688 54.000 0.013 0.000 0.840 187 D CB -0.144 40.691 40.800 0.058 0.000 0.947 187 D HN 0.806 nan 8.370 nan 0.000 0.452 188 D N -0.650 119.759 120.400 0.014 0.000 2.340 188 D HA -0.138 4.502 4.640 -0.000 0.000 0.220 188 D C 0.804 177.115 176.300 0.018 0.000 1.039 188 D CA -0.339 53.664 54.000 0.006 0.000 0.866 188 D CB -0.510 40.309 40.800 0.031 0.000 0.913 188 D HN 0.193 nan 8.370 nan 0.000 0.523 189 Y N 2.290 122.525 120.300 -0.109 0.000 2.511 189 Y HA 0.289 4.839 4.550 -0.000 0.000 0.332 189 Y C 1.531 177.315 175.900 -0.193 0.000 1.177 189 Y CA -0.673 57.341 58.100 -0.144 0.000 1.422 189 Y CB 1.143 39.502 38.460 -0.170 0.000 1.271 189 Y HN -0.056 nan 8.280 nan 0.000 0.550 190 A N 5.002 127.462 122.820 -0.600 0.000 1.986 190 A HA -0.239 4.080 4.320 -0.000 0.000 0.220 190 A C 1.127 178.127 177.584 -0.973 0.000 1.171 190 A CA 1.856 53.488 52.037 -0.675 0.000 0.640 190 A CB -1.050 17.658 19.000 -0.487 0.000 0.811 190 A HN 0.853 nan 8.150 nan 0.000 0.451 191 Y N 0.025 119.455 120.300 -1.450 0.000 2.571 191 Y HA 0.114 4.663 4.550 -0.000 0.000 0.275 191 Y C 2.397 177.942 175.900 -0.592 0.000 1.179 191 Y CA 0.157 57.719 58.100 -0.896 0.000 1.242 191 Y CB -0.133 37.902 38.460 -0.709 0.000 1.126 191 Y HN 0.449 nan 8.280 nan 0.000 0.524 192 S N -0.463 114.954 115.700 -0.471 0.000 2.383 192 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 192 S C 1.301 175.713 174.600 -0.314 0.000 1.030 192 S CA 1.696 59.726 58.200 -0.284 0.000 1.002 192 S CB -0.346 62.619 63.200 -0.391 0.000 0.829 192 S HN 0.489 nan 8.310 nan 0.000 0.467 193 H N 0.594 119.598 119.070 -0.109 0.000 2.586 193 H HA 0.318 4.873 4.556 -0.000 0.000 0.273 193 H C 1.856 177.111 175.328 -0.121 0.000 0.997 193 H CA 0.719 56.713 56.048 -0.090 0.000 1.177 193 H CB -0.626 29.077 29.762 -0.099 0.000 1.471 193 H HN 0.428 nan 8.280 nan 0.000 0.538 194 T N 1.284 115.759 114.554 -0.132 0.000 2.635 194 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 194 T C 2.066 176.673 174.700 -0.155 0.000 1.040 194 T CA 1.911 63.863 62.100 -0.247 0.000 1.156 194 T CB -0.115 68.449 68.868 -0.506 0.000 0.863 194 T HN 0.351 nan 8.240 nan 0.000 0.430 195 N N 0.630 119.303 118.700 -0.044 0.000 2.120 195 N HA -0.092 4.648 4.740 -0.000 0.000 0.188 195 N C 1.899 177.488 175.510 0.132 0.000 1.024 195 N CA 1.229 54.357 53.050 0.130 0.000 0.852 195 N CB -0.074 38.536 38.487 0.205 0.000 1.003 195 N HN 0.464 nan 8.380 nan 0.000 0.424 196 E N -0.541 119.722 120.200 0.104 0.000 2.077 196 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 196 E C 1.819 178.487 176.600 0.113 0.000 0.989 196 E CA 1.002 57.465 56.400 0.107 0.000 0.800 196 E CB -0.149 29.597 29.700 0.077 0.000 0.746 196 E HN 0.498 nan 8.360 nan 0.000 0.452 197 A N 0.767 123.630 122.820 0.071 0.000 1.898 197 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 197 A C 2.454 180.124 177.584 0.143 0.000 1.181 197 A CA 1.032 53.111 52.037 0.070 0.000 0.620 197 A CB -0.504 18.502 19.000 0.009 0.000 0.819 197 A HN 0.110 nan 8.150 nan 0.000 0.442 198 V N -0.528 119.466 119.914 0.134 0.000 2.358 198 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 198 V C 2.526 178.726 176.094 0.177 0.000 1.047 198 V CA 1.848 64.250 62.300 0.170 0.000 1.035 198 V CB -0.747 31.217 31.823 0.235 0.000 0.658 198 V HN 0.349 nan 8.190 nan 0.000 0.452 199 V N -1.082 118.940 119.914 0.180 0.000 2.358 199 V HA -0.278 3.841 4.120 -0.000 0.000 0.246 199 V C 2.199 178.403 176.094 0.183 0.000 1.047 199 V CA 2.284 64.678 62.300 0.157 0.000 1.035 199 V CB -0.681 31.229 31.823 0.145 0.000 0.658 199 V HN 0.619 nan 8.190 nan 0.000 0.452 200 Y N 0.482 120.845 120.300 0.104 0.000 2.097 200 Y HA -0.274 4.276 4.550 -0.000 0.000 0.282 200 Y C 2.411 178.445 175.900 0.224 0.000 1.152 200 Y CA 2.167 60.358 58.100 0.151 0.000 1.136 200 Y CB -0.375 38.144 38.460 0.097 0.000 0.975 200 Y HN 0.035 nan 8.280 nan 0.000 0.498 201 V N 0.972 121.057 119.914 0.285 0.000 2.255 201 V HA -0.372 3.748 4.120 -0.000 0.000 0.247 201 V C 2.144 178.318 176.094 0.133 0.000 1.051 201 V CA 2.393 64.803 62.300 0.183 0.000 1.018 201 V CB -0.733 31.188 31.823 0.163 0.000 0.641 201 V HN 0.510 nan 8.190 nan 0.000 0.445 202 N N -0.130 118.641 118.700 0.118 0.000 2.223 202 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 202 N C 1.780 177.318 175.510 0.047 0.000 1.016 202 N CA 1.382 54.487 53.050 0.093 0.000 0.863 202 N CB -0.086 38.451 38.487 0.083 0.000 0.983 202 N HN 0.342 nan 8.380 nan 0.000 0.429 203 V N 1.063 120.975 119.914 -0.003 0.000 2.295 203 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 203 V C 1.722 177.698 176.094 -0.196 0.000 1.049 203 V CA 1.735 63.968 62.300 -0.113 0.000 1.024 203 V CB -0.627 31.086 31.823 -0.184 0.000 0.648 203 V HN 0.295 nan 8.190 nan 0.000 0.447 204 H N -0.711 118.263 119.070 -0.159 0.000 2.389 204 H HA -0.045 4.511 4.556 -0.000 0.000 0.299 204 H C 2.137 177.406 175.328 -0.099 0.000 1.081 204 H CA 1.509 57.462 56.048 -0.157 0.000 1.345 204 H CB -0.172 29.468 29.762 -0.203 0.000 1.393 204 H HN 0.279 nan 8.280 nan 0.000 0.520 205 L N -0.331 120.927 121.223 0.058 0.000 2.056 205 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 205 L C 2.716 179.634 176.870 0.079 0.000 1.078 205 L CA 0.863 55.734 54.840 0.052 0.000 0.749 205 L CB -0.497 41.675 42.059 0.188 0.000 0.901 205 L HN 0.348 nan 8.230 nan 0.000 0.433 206 A N 0.116 122.985 122.820 0.082 0.000 1.865 206 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 206 A C 2.184 179.767 177.584 -0.002 0.000 1.191 206 A CA 2.171 54.260 52.037 0.086 0.000 0.623 206 A CB -0.591 18.456 19.000 0.079 0.000 0.826 206 A HN 0.418 nan 8.150 nan 0.000 0.444 207 E N -0.095 120.073 120.200 -0.053 0.000 2.058 207 E HA -0.058 4.291 4.350 -0.000 0.000 0.194 207 E C 2.013 178.554 176.600 -0.098 0.000 0.997 207 E CA 1.785 58.140 56.400 -0.075 0.000 0.801 207 E CB -0.915 28.715 29.700 -0.118 0.000 0.746 207 E HN 0.400 nan 8.360 nan 0.000 0.450 208 G N -0.694 108.022 108.800 -0.139 0.000 2.459 208 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 208 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 208 G C 1.421 176.143 174.900 -0.297 0.000 1.183 208 G CA 1.184 46.152 45.100 -0.220 0.000 0.776 208 G HN 0.399 nan 8.290 nan 0.000 0.552 209 Y N 1.062 121.155 120.300 -0.345 0.000 2.224 209 Y HA -0.073 4.477 4.550 -0.000 0.000 0.289 209 Y C 2.917 178.509 175.900 -0.514 0.000 1.146 209 Y CA 1.284 58.996 58.100 -0.646 0.000 1.182 209 Y CB 0.135 37.687 38.460 -1.514 0.000 0.983 209 Y HN 0.005 nan 8.280 nan 0.000 0.524 210 K N 0.648 120.966 120.400 -0.137 0.000 2.152 210 K HA -0.183 4.136 4.320 -0.000 0.000 0.206 210 K C 1.362 177.980 176.600 0.029 0.000 1.048 210 K CA 1.340 57.665 56.287 0.062 0.000 0.933 210 K CB -0.393 32.151 32.500 0.074 0.000 0.721 210 K HN 0.545 nan 8.250 nan 0.000 0.447 211 E N 0.169 120.352 120.200 -0.028 0.000 2.511 211 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 211 E C 1.318 177.910 176.600 -0.014 0.000 1.066 211 E CA 0.994 57.380 56.400 -0.023 0.000 0.871 211 E CB 0.017 29.689 29.700 -0.047 0.000 0.863 211 E HN 0.403 nan 8.360 nan 0.000 0.520 212 T N -2.568 111.986 114.554 -0.001 0.000 3.022 212 T HA 0.055 4.405 4.350 -0.000 0.000 0.250 212 T C 1.083 175.829 174.700 0.077 0.000 1.060 212 T CA -0.034 62.083 62.100 0.029 0.000 1.013 212 T CB 0.288 69.181 68.868 0.042 0.000 0.982 212 T HN 0.058 nan 8.240 nan 0.000 0.508 213 S N 0.000 115.765 115.700 0.108 0.000 2.498 213 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 213 S CA 0.000 58.273 58.200 0.122 0.000 1.107 213 S CB 0.000 63.321 63.200 0.201 0.000 0.593 213 S HN 0.000 nan 8.310 nan 0.000 0.517