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 3k1q_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MPLHMIPQVA HAMVRAAAAG RLTLYTRTRT ETTNFDHAEY VTCGRYTICA DATA SEQUENCE FCLTTLAPHA NVKTIQDSHA CSRQPNEAIR SLVEVSDKAQ TALVGSRTVD DATA SEQUENCE YHELDVKAGF VAPTADETIA PSKDIVELPF RTCDLDDSSA TACVRNHCQA DATA SEQUENCE GHDGVIHLPI LSGDFKLPNE HPTKPLDDTH PHDKVLTRCP KTGLLLVHDT DATA SEQUENCE HAHATAVVAT AATRAILMHD LLTSANADDG HQARSACYGP AFNNLTFACH DATA SEQUENCE STCASDMAHF DCGQIVGLDL HVEPSD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.246 55.300 -0.090 0.000 0.988 1 M CB 0.000 32.383 32.600 -0.362 0.000 1.302 2 P HA 0.427 nan 4.420 nan 0.000 0.293 2 P C -0.878 176.119 177.300 -0.504 0.000 1.300 2 P CA -0.667 62.289 63.100 -0.241 0.000 0.792 2 P CB 1.112 32.629 31.700 -0.304 0.000 0.925 3 L N 4.468 125.570 121.223 -0.202 0.000 2.525 3 L HA 0.075 4.415 4.340 -0.000 0.000 0.278 3 L C -0.112 176.656 176.870 -0.170 0.000 1.218 3 L CA 0.704 55.428 54.840 -0.192 0.000 0.878 3 L CB -0.612 41.396 42.059 -0.085 0.000 1.127 3 L HN 0.500 nan 8.230 nan 0.000 0.492 4 H N 4.072 123.006 119.070 -0.226 0.000 2.928 4 H HA 0.550 5.106 4.556 -0.000 0.000 0.371 4 H C -0.305 174.917 175.328 -0.177 0.000 1.186 4 H CA -1.107 54.854 56.048 -0.145 0.000 1.134 4 H CB 1.175 30.887 29.762 -0.083 0.000 1.824 4 H HN 0.570 nan 8.280 nan 0.000 0.554 5 M N 1.734 121.332 119.600 -0.004 0.000 2.573 5 M HA -0.238 4.242 4.480 -0.000 0.000 0.184 5 M C -0.174 176.087 176.300 -0.065 0.000 0.953 5 M CA -0.008 55.270 55.300 -0.036 0.000 0.592 5 M CB -1.214 31.362 32.600 -0.039 0.000 1.151 5 M HN 0.538 nan 8.290 nan 0.000 0.850 6 I N 1.182 121.722 120.570 -0.050 0.000 2.099 6 I HA -0.176 3.994 4.170 -0.000 0.000 0.239 6 I C -0.318 175.725 176.117 -0.123 0.000 1.066 6 I CA 2.037 63.291 61.300 -0.077 0.000 1.324 6 I CB -1.361 36.618 38.000 -0.034 0.000 1.037 6 I HN 0.339 nan 8.210 nan 0.000 0.401 7 P HA -0.184 nan 4.420 nan 0.000 0.218 7 P C 1.438 178.515 177.300 -0.370 0.000 1.146 7 P CA 1.396 64.352 63.100 -0.240 0.000 0.813 7 P CB -0.034 31.564 31.700 -0.169 0.000 0.778 8 Q N -0.918 118.789 119.800 -0.156 0.000 2.033 8 Q HA -0.045 4.295 4.340 -0.000 0.000 0.196 8 Q C 2.178 178.172 176.000 -0.010 0.000 0.970 8 Q CA 1.081 56.877 55.803 -0.012 0.000 0.828 8 Q CB -1.463 27.305 28.738 0.050 0.000 0.895 8 Q HN 0.050 nan 8.270 nan 0.000 0.440 9 V N 1.212 121.077 119.914 -0.081 0.000 2.594 9 V HA -0.257 3.863 4.120 -0.000 0.000 0.253 9 V C 2.138 178.161 176.094 -0.117 0.000 1.069 9 V CA 1.604 63.844 62.300 -0.099 0.000 1.082 9 V CB -1.237 30.474 31.823 -0.186 0.000 0.680 9 V HN 0.405 nan 8.190 nan 0.000 0.469 10 A N -0.846 121.857 122.820 -0.195 0.000 1.902 10 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 10 A C 2.117 179.575 177.584 -0.210 0.000 1.181 10 A CA 1.856 53.705 52.037 -0.314 0.000 0.623 10 A CB -0.767 17.965 19.000 -0.446 0.000 0.818 10 A HN 0.593 nan 8.150 nan 0.000 0.443 11 H N -0.041 118.942 119.070 -0.145 0.000 2.289 11 H HA -0.172 4.384 4.556 -0.000 0.000 0.294 11 H C 2.549 177.811 175.328 -0.110 0.000 1.095 11 H CA 1.658 57.624 56.048 -0.137 0.000 1.256 11 H CB -0.793 28.911 29.762 -0.096 0.000 1.359 11 H HN 0.492 nan 8.280 nan 0.000 0.487 12 A N 0.843 123.707 122.820 0.074 0.000 1.898 12 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 12 A C 2.663 180.259 177.584 0.021 0.000 1.181 12 A CA 1.632 53.691 52.037 0.037 0.000 0.620 12 A CB -0.731 18.291 19.000 0.037 0.000 0.819 12 A HN 0.431 nan 8.150 nan 0.000 0.442 13 M N -0.546 119.052 119.600 -0.005 0.000 2.110 13 M HA -0.183 4.297 4.480 -0.000 0.000 0.257 13 M C 2.068 178.377 176.300 0.014 0.000 1.071 13 M CA 2.435 57.736 55.300 0.001 0.000 1.096 13 M CB -0.331 32.240 32.600 -0.048 0.000 1.300 13 M HN 0.237 nan 8.290 nan 0.000 0.411 14 V N 0.281 120.191 119.914 -0.006 0.000 2.594 14 V HA -0.250 3.870 4.120 -0.000 0.000 0.253 14 V C 2.384 178.472 176.094 -0.010 0.000 1.069 14 V CA 1.997 64.303 62.300 0.009 0.000 1.082 14 V CB -0.676 31.157 31.823 0.016 0.000 0.680 14 V HN 0.543 nan 8.190 nan 0.000 0.469 15 R N 0.788 121.278 120.500 -0.017 0.000 2.115 15 R HA -0.020 4.320 4.340 -0.000 0.000 0.230 15 R C 2.104 178.397 176.300 -0.011 0.000 1.111 15 R CA 1.851 57.937 56.100 -0.023 0.000 0.976 15 R CB -0.860 29.429 30.300 -0.019 0.000 0.870 15 R HN 0.491 nan 8.270 nan 0.000 0.445 16 A N 0.135 122.962 122.820 0.010 0.000 1.933 16 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 16 A C 2.340 179.925 177.584 0.002 0.000 1.175 16 A CA 1.646 53.692 52.037 0.016 0.000 0.628 16 A CB -0.953 18.076 19.000 0.047 0.000 0.814 16 A HN 0.459 nan 8.150 nan 0.000 0.444 17 A N -0.068 122.757 122.820 0.008 0.000 1.877 17 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 17 A C 2.487 180.057 177.584 -0.023 0.000 1.186 17 A CA 2.061 54.099 52.037 0.002 0.000 0.620 17 A CB -1.005 18.007 19.000 0.021 0.000 0.822 17 A HN 1.079 nan 8.150 nan 0.000 0.443 18 A N -0.735 122.066 122.820 -0.032 0.000 2.015 18 A HA 0.334 4.654 4.320 -0.000 0.000 0.219 18 A C 1.865 179.411 177.584 -0.062 0.000 1.163 18 A CA 1.555 53.561 52.037 -0.051 0.000 0.646 18 A CB -0.528 18.439 19.000 -0.056 0.000 0.806 18 A HN 1.158 nan 8.150 nan 0.000 0.448 19 A N -1.591 121.191 122.820 -0.063 0.000 2.842 19 A HA 0.489 4.809 4.320 -0.000 0.000 0.298 19 A C 1.664 179.186 177.584 -0.103 0.000 1.293 19 A CA 0.839 52.824 52.037 -0.087 0.000 0.959 19 A CB -1.176 17.762 19.000 -0.104 0.000 1.119 19 A HN 1.712 nan 8.150 nan 0.000 0.564 20 G N 0.505 109.264 108.800 -0.069 0.000 3.246 20 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.227 20 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.227 20 G C 0.735 175.608 174.900 -0.046 0.000 1.291 20 G CA 0.451 45.518 45.100 -0.056 0.000 0.900 20 G HN 0.528 nan 8.290 nan 0.000 0.538 21 R N 0.790 121.248 120.500 -0.070 0.000 2.488 21 R HA 0.343 4.683 4.340 -0.000 0.000 0.306 21 R C -0.391 175.923 176.300 0.022 0.000 1.271 21 R CA 0.067 56.152 56.100 -0.026 0.000 1.022 21 R CB -0.166 30.096 30.300 -0.063 0.000 1.054 21 R HN 0.508 nan 8.270 nan 0.000 0.500 22 L N 2.211 123.454 121.223 0.032 0.000 2.372 22 L HA 0.256 4.596 4.340 -0.000 0.000 0.274 22 L C 0.102 177.013 176.870 0.069 0.000 0.988 22 L CA -0.265 54.608 54.840 0.056 0.000 0.833 22 L CB 1.963 44.049 42.059 0.045 0.000 1.236 22 L HN 0.459 nan 8.230 nan 0.000 0.410 23 T N 2.671 117.286 114.554 0.102 0.000 3.416 23 T HA 0.125 4.475 4.350 -0.000 0.000 0.247 23 T C 0.398 175.169 174.700 0.119 0.000 0.973 23 T CA -0.196 61.978 62.100 0.124 0.000 1.166 23 T CB -0.539 68.433 68.868 0.174 0.000 1.040 23 T HN 0.425 nan 8.240 nan 0.000 0.746 24 L N 4.235 125.490 121.223 0.054 0.000 2.583 24 L HA 0.354 4.694 4.340 -0.000 0.000 0.239 24 L C -0.541 176.298 176.870 -0.053 0.000 1.347 24 L CA -0.774 54.081 54.840 0.024 0.000 1.246 24 L CB -1.029 41.030 42.059 -0.000 0.000 1.496 24 L HN 0.703 nan 8.230 nan 0.000 0.413 25 Y N 0.635 120.839 120.300 -0.160 0.000 2.434 25 Y HA 0.296 4.846 4.550 -0.000 0.000 0.341 25 Y C 0.809 176.427 175.900 -0.470 0.000 0.965 25 Y CA -0.391 57.434 58.100 -0.457 0.000 1.205 25 Y CB 0.871 38.778 38.460 -0.921 0.000 1.121 25 Y HN 0.296 nan 8.280 nan 0.000 0.507 26 T N 5.337 119.848 114.554 -0.072 0.000 2.874 26 T HA 0.148 4.498 4.350 -0.000 0.000 0.281 26 T C 1.312 176.173 174.700 0.268 0.000 0.994 26 T CA -0.830 61.355 62.100 0.141 0.000 1.015 26 T CB 0.580 69.484 68.868 0.059 0.000 1.028 26 T HN 0.873 nan 8.240 nan 0.000 0.523 27 R N 1.924 122.674 120.500 0.417 0.000 2.290 27 R HA -0.235 4.105 4.340 -0.000 0.000 0.232 27 R C 1.970 178.562 176.300 0.486 0.000 1.110 27 R CA 3.110 59.495 56.100 0.476 0.000 0.871 27 R CB -2.522 27.990 30.300 0.355 0.000 0.964 27 R HN 0.775 nan 8.270 nan 0.000 0.410 28 T N -2.707 112.055 114.554 0.347 0.000 3.035 28 T HA 0.130 4.480 4.350 -0.000 0.000 0.259 28 T C 1.247 176.136 174.700 0.315 0.000 1.078 28 T CA 0.102 62.398 62.100 0.328 0.000 1.132 28 T CB 0.127 69.110 68.868 0.192 0.000 0.900 28 T HN 0.323 nan 8.240 nan 0.000 0.480 29 R N 1.293 121.843 120.500 0.083 0.000 2.255 29 R HA 0.356 4.696 4.340 -0.000 0.000 0.326 29 R C 0.693 176.483 176.300 -0.850 0.000 0.986 29 R CA -0.093 55.868 56.100 -0.232 0.000 0.847 29 R CB 0.811 31.024 30.300 -0.144 0.000 1.111 29 R HN 0.164 nan 8.270 nan 0.000 0.452 30 T N 1.771 115.655 114.554 -1.117 0.000 2.803 30 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 30 T C 0.194 174.395 174.700 -0.832 0.000 1.052 30 T CA 1.366 62.523 62.100 -1.572 0.000 1.136 30 T CB -0.062 68.425 68.868 -0.635 0.000 0.864 30 T HN 0.469 nan 8.240 nan 0.000 0.467 31 E N 0.023 119.940 120.200 -0.471 0.000 2.293 31 E HA 0.362 4.712 4.350 -0.000 0.000 0.270 31 E C -0.843 175.625 176.600 -0.219 0.000 0.879 31 E CA -0.281 55.953 56.400 -0.277 0.000 0.756 31 E CB 1.480 31.071 29.700 -0.180 0.000 1.208 31 E HN -0.189 nan 8.360 nan 0.000 0.428 32 T N 2.912 117.376 114.554 -0.150 0.000 4.280 32 T HA 0.005 4.355 4.350 -0.000 0.000 0.245 32 T C 1.305 175.929 174.700 -0.125 0.000 1.100 32 T CA 0.734 62.775 62.100 -0.097 0.000 1.137 32 T CB -0.702 68.154 68.868 -0.019 0.000 1.296 32 T HN 0.641 nan 8.240 nan 0.000 0.998 33 T N 1.031 115.502 114.554 -0.137 0.000 2.639 33 T HA -0.110 4.240 4.350 -0.000 0.000 0.261 33 T C 0.980 175.576 174.700 -0.173 0.000 1.053 33 T CA 0.588 62.601 62.100 -0.146 0.000 1.158 33 T CB -0.539 68.257 68.868 -0.120 0.000 0.863 33 T HN 0.646 nan 8.240 nan 0.000 0.413 34 N N 0.178 118.799 118.700 -0.133 0.000 2.467 34 N HA 0.145 4.885 4.740 -0.000 0.000 0.262 34 N C -0.203 175.261 175.510 -0.077 0.000 1.234 34 N CA -0.778 52.203 53.050 -0.115 0.000 0.952 34 N CB 0.007 38.452 38.487 -0.071 0.000 1.158 34 N HN 0.010 nan 8.380 nan 0.000 0.463 35 F N 0.100 119.967 119.950 -0.138 0.000 2.712 35 F HA 0.055 4.582 4.527 0.000 0.000 0.297 35 F C 0.434 176.057 175.800 -0.296 0.000 1.278 35 F CA -0.633 57.261 58.000 -0.177 0.000 1.441 35 F CB -1.582 37.333 39.000 -0.142 0.000 1.063 35 F HN 0.632 nan 8.300 nan 0.000 0.511 36 D N 0.878 121.235 120.400 -0.072 0.000 2.558 36 D HA -0.002 4.638 4.640 -0.000 0.000 0.221 36 D C 0.064 176.178 176.300 -0.311 0.000 1.143 36 D CA -0.265 53.514 54.000 -0.368 0.000 1.010 36 D CB -0.773 39.909 40.800 -0.196 0.000 1.068 36 D HN 0.293 nan 8.370 nan 0.000 0.511 37 H N 0.964 119.878 119.070 -0.261 0.000 2.801 37 H HA -0.073 4.483 4.556 -0.000 0.000 0.226 37 H C 0.126 175.171 175.328 -0.471 0.000 0.679 37 H CA -0.021 55.795 56.048 -0.387 0.000 1.495 37 H CB -1.446 27.951 29.762 -0.609 0.000 1.319 37 H HN 0.330 nan 8.280 nan 0.000 0.428 38 A N 2.576 125.417 122.820 0.035 0.000 2.492 38 A HA 0.134 4.454 4.320 -0.000 0.000 0.236 38 A C 1.399 179.203 177.584 0.367 0.000 1.078 38 A CA 0.467 52.588 52.037 0.140 0.000 0.773 38 A CB 0.111 19.196 19.000 0.141 0.000 1.023 38 A HN 0.971 nan 8.150 nan 0.000 0.504 39 E N -0.927 119.542 120.200 0.448 0.000 2.367 39 E HA 0.114 4.464 4.350 -0.000 0.000 0.204 39 E C -0.662 176.220 176.600 0.471 0.000 0.840 39 E CA 0.193 56.905 56.400 0.519 0.000 1.051 39 E CB 0.330 30.398 29.700 0.613 0.000 1.051 39 E HN 0.784 nan 8.360 nan 0.000 0.509 40 Y N -0.704 119.708 120.300 0.187 0.000 2.681 40 Y HA 0.599 5.149 4.550 -0.000 0.000 0.347 40 Y C -1.254 174.739 175.900 0.156 0.000 1.029 40 Y CA -1.337 56.840 58.100 0.128 0.000 1.279 40 Y CB 0.737 39.226 38.460 0.049 0.000 1.096 40 Y HN -0.326 nan 8.280 nan 0.000 0.580 41 V N 3.011 123.097 119.914 0.287 0.000 2.304 41 V HA 0.134 4.254 4.120 -0.000 0.000 0.269 41 V C 0.659 176.863 176.094 0.184 0.000 1.036 41 V CA -0.476 61.951 62.300 0.212 0.000 0.840 41 V CB 1.067 32.992 31.823 0.170 0.000 1.036 41 V HN 0.860 nan 8.190 nan 0.000 0.466 42 T N 1.009 115.669 114.554 0.176 0.000 3.738 42 T HA -0.050 4.300 4.350 -0.000 0.000 0.231 42 T C 0.318 175.098 174.700 0.133 0.000 0.967 42 T CA -0.205 61.978 62.100 0.139 0.000 1.227 42 T CB -0.712 68.231 68.868 0.125 0.000 1.136 42 T HN 0.651 nan 8.240 nan 0.000 0.807 43 C N 4.861 124.253 119.300 0.153 0.000 2.400 43 C HA 0.619 5.079 4.460 -0.000 0.000 0.457 43 C C 1.653 176.741 174.990 0.163 0.000 1.020 43 C CA 0.146 59.253 59.018 0.148 0.000 1.258 43 C CB -2.548 25.277 27.740 0.142 0.000 1.532 43 C HN 1.287 nan 8.230 nan 0.000 0.537 44 G N 5.841 114.716 108.800 0.125 0.000 2.352 44 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.283 44 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.283 44 G C 0.855 175.823 174.900 0.113 0.000 0.946 44 G CA 0.718 45.885 45.100 0.111 0.000 1.317 44 G HN 0.967 nan 8.290 nan 0.000 0.478 45 R N -1.905 118.636 120.500 0.068 0.000 3.928 45 R HA -0.250 4.090 4.340 -0.000 0.000 0.417 45 R C 0.700 176.962 176.300 -0.064 0.000 0.647 45 R CA 2.073 58.174 56.100 0.001 0.000 1.610 45 R CB -1.585 28.691 30.300 -0.039 0.000 2.164 45 R HN 0.694 nan 8.270 nan 0.000 0.406 46 Y N 3.139 123.458 120.300 0.032 0.000 2.683 46 Y HA -0.012 4.538 4.550 -0.000 0.000 0.355 46 Y C 0.713 176.636 175.900 0.037 0.000 1.199 46 Y CA 1.161 59.278 58.100 0.029 0.000 1.654 46 Y CB 0.246 38.724 38.460 0.030 0.000 1.361 46 Y HN 0.046 nan 8.280 nan 0.000 0.493 47 T N 2.582 117.154 114.554 0.030 0.000 3.058 47 T HA 0.135 4.485 4.350 -0.000 0.000 0.249 47 T C 0.384 175.161 174.700 0.128 0.000 0.949 47 T CA -0.415 61.733 62.100 0.080 0.000 1.204 47 T CB -1.004 67.867 68.868 0.006 0.000 0.963 47 T HN 0.385 nan 8.240 nan 0.000 0.634 48 I N 2.398 123.068 120.570 0.167 0.000 2.752 48 I HA 0.037 4.207 4.170 -0.000 0.000 0.289 48 I C 0.928 177.145 176.117 0.168 0.000 1.197 48 I CA -0.113 61.279 61.300 0.154 0.000 1.432 48 I CB 0.242 38.327 38.000 0.140 0.000 1.359 48 I HN 0.686 nan 8.210 nan 0.000 0.571 49 C N 6.827 126.205 119.300 0.129 0.000 2.386 49 C HA 0.577 5.037 4.460 -0.000 0.000 0.318 49 C C 1.359 176.417 174.990 0.114 0.000 1.128 49 C CA -0.527 58.580 59.018 0.148 0.000 1.438 49 C CB -0.048 27.727 27.740 0.059 0.000 1.987 49 C HN 0.955 nan 8.230 nan 0.000 0.426 50 A N 3.812 126.739 122.820 0.179 0.000 1.972 50 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 50 A C 1.617 179.269 177.584 0.113 0.000 1.169 50 A CA 1.388 53.498 52.037 0.123 0.000 0.635 50 A CB -0.620 18.453 19.000 0.122 0.000 0.810 50 A HN 0.883 nan 8.150 nan 0.000 0.446 51 F N 0.092 120.030 119.950 -0.020 0.000 2.101 51 F HA -0.380 4.147 4.527 -0.000 0.000 0.298 51 F C 2.302 177.851 175.800 -0.418 0.000 1.076 51 F CA 1.871 59.784 58.000 -0.145 0.000 1.248 51 F CB -0.563 38.283 39.000 -0.257 0.000 0.999 51 F HN 0.525 nan 8.300 nan 0.000 0.488 52 C N -2.990 116.030 119.300 -0.468 0.000 3.386 52 C HA 0.580 5.040 4.460 -0.000 0.000 0.279 52 C C 1.495 175.892 174.990 -0.989 0.000 1.508 52 C CA -0.906 57.323 59.018 -1.316 0.000 1.801 52 C CB -0.747 26.288 27.740 -1.175 0.000 2.798 52 C HN 0.574 nan 8.230 nan 0.000 0.605 53 L N 0.782 121.771 121.223 -0.390 0.000 5.465 53 L HA -0.317 4.024 4.340 -0.000 0.000 0.446 53 L C 1.666 178.545 176.870 0.015 0.000 0.961 53 L CA 1.920 56.731 54.840 -0.048 0.000 1.155 53 L CB -2.475 39.644 42.059 0.101 0.000 1.456 53 L HN 0.623 nan 8.230 nan 0.000 0.681 54 T N -1.046 113.419 114.554 -0.148 0.000 4.842 54 T HA 0.319 4.669 4.350 -0.000 0.000 0.411 54 T C 0.569 175.248 174.700 -0.035 0.000 1.089 54 T CA 0.525 62.579 62.100 -0.076 0.000 0.931 54 T CB 0.192 69.008 68.868 -0.085 0.000 1.582 54 T HN 0.503 nan 8.240 nan 0.000 0.470 55 T N -1.953 112.589 114.554 -0.021 0.000 2.903 55 T HA 0.625 4.975 4.350 -0.000 0.000 0.299 55 T C 0.645 175.332 174.700 -0.021 0.000 1.093 55 T CA -0.748 61.369 62.100 0.028 0.000 1.002 55 T CB 1.511 70.454 68.868 0.125 0.000 1.127 55 T HN 0.511 nan 8.240 nan 0.000 0.488 56 L N -0.831 120.381 121.223 -0.017 0.000 3.449 56 L HA -0.280 4.060 4.340 -0.000 0.000 0.077 56 L C 1.119 177.913 176.870 -0.126 0.000 4.433 56 L CA 1.935 56.737 54.840 -0.063 0.000 0.491 56 L CB -1.771 40.236 42.059 -0.086 0.000 3.547 56 L HN 1.138 nan 8.230 nan 0.000 0.760 57 A N 0.297 123.029 122.820 -0.146 0.000 2.324 57 A HA 0.685 5.005 4.320 -0.000 0.000 0.330 57 A C -1.696 175.731 177.584 -0.261 0.000 1.165 57 A CA -0.860 51.047 52.037 -0.217 0.000 0.813 57 A CB 0.226 19.143 19.000 -0.139 0.000 1.197 57 A HN 0.384 nan 8.150 nan 0.000 0.484 58 P HA 0.226 nan 4.420 nan 0.000 0.269 58 P C 0.304 177.552 177.300 -0.087 0.000 1.209 58 P CA 0.037 62.951 63.100 -0.310 0.000 0.776 58 P CB 0.257 31.690 31.700 -0.445 0.000 0.876 59 H N 0.000 119.019 119.070 -0.084 0.000 2.353 59 H HA 0.136 4.692 4.556 -0.000 0.000 0.300 59 H C 0.931 176.275 175.328 0.026 0.000 1.090 59 H CA 0.718 56.763 56.048 -0.006 0.000 1.327 59 H CB 0.225 30.040 29.762 0.088 0.000 1.383 59 H HN 0.635 nan 8.280 nan 0.000 0.508 60 A N -0.083 122.845 122.820 0.180 0.000 2.552 60 A HA 0.321 4.641 4.320 -0.000 0.000 0.288 60 A C -0.479 177.150 177.584 0.076 0.000 1.193 60 A CA -0.781 51.319 52.037 0.105 0.000 0.713 60 A CB 0.797 19.865 19.000 0.112 0.000 1.305 60 A HN 0.205 nan 8.150 nan 0.000 0.424 61 N N -0.563 118.172 118.700 0.058 0.000 2.413 61 N HA 0.219 4.959 4.740 -0.000 0.000 0.207 61 N C -0.547 175.015 175.510 0.086 0.000 1.206 61 N CA 0.256 53.343 53.050 0.063 0.000 0.832 61 N CB 0.241 38.752 38.487 0.040 0.000 1.037 61 N HN 0.308 nan 8.380 nan 0.000 0.467 62 V N 0.826 120.803 119.914 0.104 0.000 2.184 62 V HA 0.162 4.282 4.120 -0.000 0.000 0.262 62 V C 0.996 177.173 176.094 0.137 0.000 1.209 62 V CA -0.431 61.928 62.300 0.099 0.000 1.070 62 V CB 0.699 32.567 31.823 0.076 0.000 1.244 62 V HN 0.026 nan 8.190 nan 0.000 0.477 63 K N 1.945 122.437 120.400 0.153 0.000 2.286 63 K HA -0.175 4.145 4.320 -0.000 0.000 0.203 63 K C 2.250 178.931 176.600 0.136 0.000 1.045 63 K CA 1.814 58.230 56.287 0.215 0.000 0.935 63 K CB -0.492 32.145 32.500 0.228 0.000 0.737 63 K HN 0.883 nan 8.250 nan 0.000 0.460 64 T N -0.737 113.861 114.554 0.073 0.000 2.674 64 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 64 T C 1.922 176.626 174.700 0.006 0.000 1.039 64 T CA 1.474 63.587 62.100 0.021 0.000 1.150 64 T CB -0.647 68.227 68.868 0.009 0.000 0.864 64 T HN 0.367 nan 8.240 nan 0.000 0.427 65 I N -0.097 120.491 120.570 0.030 0.000 2.394 65 I HA -0.011 4.159 4.170 -0.000 0.000 0.251 65 I C 2.625 178.788 176.117 0.076 0.000 1.136 65 I CA 1.167 62.459 61.300 -0.013 0.000 1.425 65 I CB -0.684 37.292 38.000 -0.041 0.000 1.079 65 I HN 0.061 nan 8.210 nan 0.000 0.425 66 Q N 1.522 121.481 119.800 0.266 0.000 2.084 66 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 66 Q C 1.940 178.183 176.000 0.404 0.000 0.978 66 Q CA 2.006 58.085 55.803 0.461 0.000 0.844 66 Q CB -0.359 28.657 28.738 0.463 0.000 0.898 66 Q HN 0.570 nan 8.270 nan 0.000 0.426 67 D N -0.846 119.647 120.400 0.155 0.000 2.178 67 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 67 D C 1.786 177.898 176.300 -0.313 0.000 0.980 67 D CA 0.967 54.826 54.000 -0.236 0.000 0.842 67 D CB 0.018 40.610 40.800 -0.346 0.000 0.948 67 D HN 0.123 nan 8.370 nan 0.000 0.472 68 S N -0.029 115.564 115.700 -0.178 0.000 2.370 68 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 68 S C 1.742 176.226 174.600 -0.193 0.000 1.033 68 S CA 0.778 58.848 58.200 -0.216 0.000 1.011 68 S CB -0.341 62.753 63.200 -0.177 0.000 0.852 68 S HN 0.402 nan 8.310 nan 0.000 0.457 69 H N 1.347 120.337 119.070 -0.132 0.000 2.325 69 H HA -0.169 4.387 4.556 -0.000 0.000 0.293 69 H C 2.454 177.655 175.328 -0.212 0.000 1.106 69 H CA 1.626 57.603 56.048 -0.118 0.000 1.247 69 H CB -0.708 29.032 29.762 -0.036 0.000 1.359 69 H HN 0.454 nan 8.280 nan 0.000 0.488 70 A N 0.955 123.675 122.820 -0.167 0.000 1.834 70 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 70 A C 2.921 179.947 177.584 -0.930 0.000 1.203 70 A CA 1.768 53.533 52.037 -0.453 0.000 0.621 70 A CB -1.324 17.323 19.000 -0.588 0.000 0.841 70 A HN 0.576 nan 8.150 nan 0.000 0.446 71 C N -0.174 118.196 119.300 -1.551 0.000 2.391 71 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 71 C C 3.163 178.014 174.990 -0.231 0.000 1.191 71 C CA 1.396 59.842 59.018 -0.954 0.000 1.808 71 C CB -1.822 25.600 27.740 -0.531 0.000 2.095 71 C HN 0.638 nan 8.230 nan 0.000 0.478 72 S N 0.718 116.285 115.700 -0.220 0.000 2.365 72 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 72 S C 1.579 176.114 174.600 -0.107 0.000 1.039 72 S CA 1.815 59.937 58.200 -0.129 0.000 1.033 72 S CB -0.407 62.716 63.200 -0.129 0.000 0.887 72 S HN 0.871 nan 8.310 nan 0.000 0.447 73 R N 1.361 121.782 120.500 -0.132 0.000 2.547 73 R HA 0.277 4.617 4.340 -0.000 0.000 0.258 73 R C 1.420 177.815 176.300 0.158 0.000 1.115 73 R CA 0.057 56.118 56.100 -0.065 0.000 1.152 73 R CB -0.200 29.997 30.300 -0.172 0.000 1.221 73 R HN 0.175 nan 8.270 nan 0.000 0.539 74 Q N 2.156 122.117 119.800 0.268 0.000 2.173 74 Q HA -0.115 4.225 4.340 -0.000 0.000 0.208 74 Q C -0.295 175.747 176.000 0.071 0.000 0.989 74 Q CA 1.897 57.850 55.803 0.251 0.000 0.872 74 Q CB -1.057 27.846 28.738 0.275 0.000 0.909 74 Q HN 0.513 nan 8.270 nan 0.000 0.420 75 P HA -0.086 nan 4.420 nan 0.000 0.216 75 P C 0.866 178.178 177.300 0.020 0.000 1.150 75 P CA 0.939 64.049 63.100 0.016 0.000 0.837 75 P CB -0.087 31.619 31.700 0.010 0.000 0.786 76 N N -0.312 118.415 118.700 0.045 0.000 2.135 76 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 76 N C 1.756 177.287 175.510 0.035 0.000 1.027 76 N CA 1.145 54.233 53.050 0.064 0.000 0.849 76 N CB 0.021 38.586 38.487 0.130 0.000 1.002 76 N HN 0.334 nan 8.380 nan 0.000 0.425 77 E N 0.446 120.664 120.200 0.030 0.000 2.023 77 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 77 E C 1.869 178.428 176.600 -0.069 0.000 1.003 77 E CA 1.562 57.940 56.400 -0.036 0.000 0.809 77 E CB -0.201 29.428 29.700 -0.119 0.000 0.755 77 E HN 0.372 nan 8.360 nan 0.000 0.449 78 A N 1.437 124.213 122.820 -0.074 0.000 1.917 78 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 78 A C 2.303 179.863 177.584 -0.040 0.000 1.182 78 A CA 1.965 53.964 52.037 -0.063 0.000 0.633 78 A CB -1.115 17.852 19.000 -0.056 0.000 0.819 78 A HN 0.603 nan 8.150 nan 0.000 0.448 79 I N -3.152 117.398 120.570 -0.033 0.000 2.226 79 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 79 I C 2.374 178.468 176.117 -0.038 0.000 1.100 79 I CA 1.980 63.255 61.300 -0.041 0.000 1.374 79 I CB -0.497 37.478 38.000 -0.041 0.000 1.057 79 I HN 0.218 nan 8.210 nan 0.000 0.413 80 R N 2.057 122.542 120.500 -0.026 0.000 2.080 80 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 80 R C 2.230 178.515 176.300 -0.026 0.000 1.137 80 R CA 2.620 58.707 56.100 -0.023 0.000 0.943 80 R CB -1.045 29.249 30.300 -0.011 0.000 0.846 80 R HN 0.534 nan 8.270 nan 0.000 0.431 81 S N 1.580 117.260 115.700 -0.032 0.000 2.370 81 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 81 S C 1.916 176.514 174.600 -0.004 0.000 1.033 81 S CA 1.281 59.464 58.200 -0.029 0.000 1.011 81 S CB -0.421 62.749 63.200 -0.050 0.000 0.852 81 S HN 0.311 nan 8.310 nan 0.000 0.457 82 L N 1.923 123.148 121.223 0.004 0.000 2.017 82 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 82 L C 2.207 179.118 176.870 0.068 0.000 1.073 82 L CA 1.560 56.428 54.840 0.047 0.000 0.745 82 L CB -0.604 41.477 42.059 0.036 0.000 0.894 82 L HN 0.137 nan 8.230 nan 0.000 0.432 83 V N -0.247 119.671 119.914 0.007 0.000 2.427 83 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 83 V C 2.581 178.688 176.094 0.022 0.000 1.051 83 V CA 1.587 63.887 62.300 -0.000 0.000 1.048 83 V CB -0.697 31.095 31.823 -0.052 0.000 0.666 83 V HN 0.451 nan 8.190 nan 0.000 0.456 84 E N 0.375 120.579 120.200 0.006 0.000 2.021 84 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 84 E C 2.320 178.937 176.600 0.029 0.000 1.015 84 E CA 1.862 58.265 56.400 0.005 0.000 0.824 84 E CB -0.730 28.966 29.700 -0.007 0.000 0.762 84 E HN 0.448 nan 8.360 nan 0.000 0.454 85 V N 1.717 121.656 119.914 0.042 0.000 2.223 85 V HA -0.365 3.755 4.120 -0.000 0.000 0.253 85 V C 2.491 178.644 176.094 0.098 0.000 1.061 85 V CA 2.556 64.895 62.300 0.065 0.000 1.035 85 V CB -1.033 30.838 31.823 0.081 0.000 0.653 85 V HN 0.221 nan 8.190 nan 0.000 0.454 86 S N -0.345 115.459 115.700 0.174 0.000 2.402 86 S HA -0.176 4.294 4.470 -0.000 0.000 0.233 86 S C 1.098 175.780 174.600 0.138 0.000 1.030 86 S CA 1.569 59.914 58.200 0.242 0.000 1.003 86 S CB -0.378 63.087 63.200 0.441 0.000 0.813 86 S HN 0.692 nan 8.310 nan 0.000 0.477 87 D N 0.382 120.837 120.400 0.091 0.000 2.894 87 D HA 0.342 4.982 4.640 -0.000 0.000 0.248 87 D C 0.687 177.003 176.300 0.026 0.000 1.291 87 D CA 0.124 54.155 54.000 0.051 0.000 0.840 87 D CB 0.466 41.288 40.800 0.036 0.000 1.044 87 D HN 0.368 nan 8.370 nan 0.000 0.484 88 K N -0.696 119.720 120.400 0.028 0.000 2.954 88 K HA 0.342 4.662 4.320 -0.000 0.000 0.181 88 K C -0.352 176.250 176.600 0.003 0.000 2.022 88 K CA -0.032 56.263 56.287 0.013 0.000 1.440 88 K CB 1.187 33.695 32.500 0.012 0.000 2.298 88 K HN 0.023 nan 8.250 nan 0.000 0.597 89 A N 1.613 124.436 122.820 0.007 0.000 2.560 89 A HA 0.544 4.864 4.320 -0.000 0.000 0.300 89 A C -1.896 175.677 177.584 -0.018 0.000 1.062 89 A CA -0.640 51.386 52.037 -0.019 0.000 0.767 89 A CB 1.415 20.401 19.000 -0.024 0.000 1.288 89 A HN 0.145 nan 8.150 nan 0.000 0.396 90 Q N -0.382 119.373 119.800 -0.075 0.000 2.782 90 Q HA 0.661 5.001 4.340 -0.000 0.000 0.308 90 Q C -0.279 175.536 176.000 -0.309 0.000 0.883 90 Q CA -0.242 55.472 55.803 -0.148 0.000 0.755 90 Q CB -0.201 28.505 28.738 -0.054 0.000 1.454 90 Q HN 1.695 nan 8.270 nan 0.000 0.452 91 T N -0.525 113.708 114.554 -0.535 0.000 2.419 91 T HA 0.250 4.600 4.350 -0.000 0.000 0.229 91 T C 0.620 174.954 174.700 -0.609 0.000 1.095 91 T CA 0.138 61.910 62.100 -0.547 0.000 1.402 91 T CB -1.067 67.387 68.868 -0.690 0.000 1.078 91 T HN 1.006 nan 8.240 nan 0.000 0.485 92 A N 4.212 126.692 122.820 -0.566 0.000 2.520 92 A HA 0.340 4.660 4.320 -0.000 0.000 0.235 92 A C 0.904 178.125 177.584 -0.604 0.000 1.065 92 A CA -0.666 51.069 52.037 -0.503 0.000 0.764 92 A CB -0.049 18.754 19.000 -0.328 0.000 1.002 92 A HN 1.186 nan 8.150 nan 0.000 0.502 93 L N 3.737 124.756 121.223 -0.341 0.000 2.583 93 L HA 0.168 4.508 4.340 -0.000 0.000 0.280 93 L C -0.186 176.572 176.870 -0.187 0.000 1.261 93 L CA 0.480 55.181 54.840 -0.231 0.000 1.164 93 L CB -0.665 41.294 42.059 -0.166 0.000 1.402 93 L HN 0.345 nan 8.230 nan 0.000 0.443 94 V N 5.990 125.795 119.914 -0.183 0.000 2.338 94 V HA 0.545 4.665 4.120 -0.000 0.000 0.255 94 V C 1.069 177.161 176.094 -0.005 0.000 1.082 94 V CA 0.183 62.445 62.300 -0.063 0.000 0.951 94 V CB -0.572 31.260 31.823 0.015 0.000 1.102 94 V HN 1.018 nan 8.190 nan 0.000 0.489 95 G N 4.292 113.071 108.800 -0.036 0.000 2.881 95 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.681 95 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.681 95 G C -0.242 174.632 174.900 -0.043 0.000 1.567 95 G CA 0.011 45.092 45.100 -0.032 0.000 1.013 95 G HN 1.129 nan 8.290 nan 0.000 0.580 96 S N 0.304 115.974 115.700 -0.050 0.000 2.614 96 S HA 0.597 5.067 4.470 -0.000 0.000 0.288 96 S C 1.463 176.036 174.600 -0.044 0.000 1.137 96 S CA 0.054 58.214 58.200 -0.066 0.000 0.992 96 S CB 1.369 64.512 63.200 -0.096 0.000 1.026 96 S HN 0.794 nan 8.310 nan 0.000 0.486 97 R N 1.630 122.107 120.500 -0.038 0.000 2.122 97 R HA -0.095 4.245 4.340 -0.000 0.000 0.236 97 R C 1.149 177.465 176.300 0.026 0.000 1.129 97 R CA 2.181 58.278 56.100 -0.005 0.000 0.925 97 R CB -1.038 29.265 30.300 0.005 0.000 0.850 97 R HN 0.770 nan 8.270 nan 0.000 0.431 98 T N 0.086 114.669 114.554 0.049 0.000 3.535 98 T HA 0.245 4.595 4.350 -0.000 0.000 0.238 98 T C 1.248 176.044 174.700 0.160 0.000 0.909 98 T CA 0.109 62.298 62.100 0.149 0.000 0.928 98 T CB -0.606 68.398 68.868 0.227 0.000 1.134 98 T HN 0.122 nan 8.240 nan 0.000 0.627 99 V N -0.624 119.324 119.914 0.057 0.000 0.662 99 V HA -0.363 3.757 4.120 -0.000 0.000 0.092 99 V C 0.512 176.611 176.094 0.008 0.000 1.183 99 V CA 2.169 64.478 62.300 0.016 0.000 3.189 99 V CB -1.526 30.289 31.823 -0.014 0.000 0.403 99 V HN 0.881 nan 8.190 nan 0.000 0.389 100 D N -1.881 118.536 120.400 0.028 0.000 2.491 100 D HA 0.337 4.977 4.640 -0.000 0.000 0.232 100 D C -0.674 175.696 176.300 0.117 0.000 1.334 100 D CA -0.364 53.666 54.000 0.050 0.000 0.909 100 D CB -0.122 40.706 40.800 0.046 0.000 1.513 100 D HN 0.422 nan 8.370 nan 0.000 0.514 101 Y N 1.585 121.896 120.300 0.018 0.000 2.470 101 Y HA 0.189 4.739 4.550 -0.000 0.000 0.284 101 Y C 0.616 176.609 175.900 0.155 0.000 1.188 101 Y CA -0.115 58.026 58.100 0.068 0.000 1.269 101 Y CB 0.010 38.499 38.460 0.047 0.000 1.094 101 Y HN 0.414 nan 8.280 nan 0.000 0.518 102 H N -1.917 117.234 119.070 0.134 0.000 2.894 102 H HA 0.775 5.331 4.556 -0.000 0.000 0.368 102 H C -1.441 173.904 175.328 0.030 0.000 1.181 102 H CA -2.251 53.839 56.048 0.070 0.000 1.146 102 H CB 1.847 31.636 29.762 0.046 0.000 1.839 102 H HN -0.099 nan 8.280 nan 0.000 0.557 103 E N 0.844 120.954 120.200 -0.151 0.000 2.335 103 E HA 0.405 4.755 4.350 -0.000 0.000 0.280 103 E C -1.981 174.487 176.600 -0.219 0.000 0.918 103 E CA -0.726 55.574 56.400 -0.166 0.000 0.765 103 E CB 1.837 31.509 29.700 -0.048 0.000 1.218 103 E HN 0.570 nan 8.360 nan 0.000 0.425 104 L N 4.146 125.239 121.223 -0.217 0.000 2.360 104 L HA 0.489 4.829 4.340 -0.000 0.000 0.265 104 L C -1.205 175.556 176.870 -0.182 0.000 1.066 104 L CA -0.169 54.551 54.840 -0.199 0.000 0.929 104 L CB 0.639 42.565 42.059 -0.222 0.000 1.306 104 L HN 0.393 nan 8.230 nan 0.000 0.434 105 D N 4.219 124.528 120.400 -0.153 0.000 2.518 105 D HA 0.100 4.740 4.640 -0.000 0.000 0.230 105 D C 0.934 177.095 176.300 -0.233 0.000 1.138 105 D CA 0.027 53.942 54.000 -0.142 0.000 0.964 105 D CB 1.266 42.028 40.800 -0.063 0.000 1.011 105 D HN 0.361 nan 8.370 nan 0.000 0.517 106 V N -0.336 119.329 119.914 -0.414 0.000 3.297 106 V HA 0.092 4.212 4.120 -0.000 0.000 0.357 106 V C 0.551 176.382 176.094 -0.439 0.000 1.238 106 V CA -0.041 61.759 62.300 -0.834 0.000 1.454 106 V CB -1.009 30.178 31.823 -1.060 0.000 1.159 106 V HN 0.122 nan 8.190 nan 0.000 0.435 107 K N 1.650 121.972 120.400 -0.129 0.000 2.457 107 K HA 0.688 5.008 4.320 -0.000 0.000 0.226 107 K C 1.074 177.736 176.600 0.104 0.000 1.114 107 K CA 0.347 56.629 56.287 -0.008 0.000 1.089 107 K CB 0.760 33.250 32.500 -0.017 0.000 1.739 107 K HN 0.648 nan 8.250 nan 0.000 0.473 108 A N 1.328 124.262 122.820 0.189 0.000 1.282 108 A HA -0.222 4.098 4.320 -0.000 0.000 0.224 108 A C 0.982 178.737 177.584 0.284 0.000 0.457 108 A CA 1.348 53.519 52.037 0.223 0.000 1.095 108 A CB -1.945 17.123 19.000 0.114 0.000 1.470 108 A HN 0.647 nan 8.150 nan 0.000 0.723 109 G N -1.191 107.742 108.800 0.222 0.000 2.327 109 G HA2 0.530 4.490 3.960 -0.000 0.000 0.302 109 G HA3 0.530 4.490 3.960 -0.000 0.000 0.302 109 G C -0.335 174.781 174.900 0.360 0.000 1.113 109 G CA -0.182 45.047 45.100 0.214 0.000 0.921 109 G HN 0.513 nan 8.290 nan 0.000 0.425 110 F N 3.049 123.030 119.950 0.051 0.000 2.512 110 F HA 0.118 4.645 4.527 -0.000 0.000 0.350 110 F C 0.828 176.659 175.800 0.051 0.000 1.212 110 F CA -1.188 56.838 58.000 0.043 0.000 1.099 110 F CB 0.567 39.589 39.000 0.036 0.000 1.238 110 F HN 0.119 nan 8.300 nan 0.000 0.600 111 V N 3.661 123.673 119.914 0.163 0.000 2.302 111 V HA 0.286 4.406 4.120 -0.000 0.000 0.244 111 V C 0.695 176.812 176.094 0.038 0.000 1.160 111 V CA -0.402 61.950 62.300 0.086 0.000 1.127 111 V CB -0.700 31.152 31.823 0.049 0.000 1.253 111 V HN 0.725 nan 8.190 nan 0.000 0.496 112 A N 6.489 129.340 122.820 0.052 0.000 2.644 112 A HA 0.737 5.057 4.320 -0.000 0.000 0.343 112 A C -1.623 175.948 177.584 -0.023 0.000 1.324 112 A CA -1.125 50.899 52.037 -0.022 0.000 0.846 112 A CB -0.052 18.927 19.000 -0.035 0.000 1.128 112 A HN 0.664 nan 8.150 nan 0.000 0.484 113 P HA 0.416 nan 4.420 nan 0.000 0.281 113 P C -0.525 176.795 177.300 0.033 0.000 1.252 113 P CA 0.192 63.304 63.100 0.020 0.000 0.778 113 P CB 1.030 32.753 31.700 0.038 0.000 0.895 114 T N 1.707 116.301 114.554 0.066 0.000 2.756 114 T HA 0.616 4.966 4.350 -0.000 0.000 0.290 114 T C -0.384 174.393 174.700 0.128 0.000 0.985 114 T CA -0.363 61.803 62.100 0.110 0.000 0.955 114 T CB 1.045 69.971 68.868 0.098 0.000 0.930 114 T HN 0.527 nan 8.240 nan 0.000 0.451 115 A N 3.482 126.402 122.820 0.166 0.000 2.335 115 A HA 0.671 4.991 4.320 -0.000 0.000 0.304 115 A C 0.478 178.136 177.584 0.124 0.000 1.118 115 A CA -0.599 51.553 52.037 0.191 0.000 0.757 115 A CB 0.506 19.655 19.000 0.249 0.000 1.188 115 A HN 0.919 nan 8.150 nan 0.000 0.460 116 D N 1.616 122.046 120.400 0.050 0.000 4.304 116 D HA -0.274 4.366 4.640 -0.000 0.000 0.242 116 D C 0.403 176.540 176.300 -0.272 0.000 0.625 116 D CA 2.717 56.660 54.000 -0.096 0.000 0.997 116 D CB -0.408 40.351 40.800 -0.068 0.000 0.459 116 D HN 0.721 nan 8.370 nan 0.000 0.378 117 E N 0.013 119.782 120.200 -0.718 0.000 2.731 117 E HA 0.268 4.618 4.350 -0.000 0.000 0.220 117 E C 0.737 176.968 176.600 -0.616 0.000 1.087 117 E CA 0.316 56.325 56.400 -0.652 0.000 1.020 117 E CB 0.578 29.864 29.700 -0.690 0.000 1.339 117 E HN 0.479 nan 8.360 nan 0.000 0.444 118 T N 0.296 114.692 114.554 -0.263 0.000 2.958 118 T HA -0.179 4.171 4.350 -0.000 0.000 0.158 118 T C 0.894 175.551 174.700 -0.071 0.000 1.766 118 T CA 1.361 63.414 62.100 -0.079 0.000 1.283 118 T CB -0.329 68.541 68.868 0.003 0.000 0.874 118 T HN 0.407 nan 8.240 nan 0.000 0.350 119 I N -3.755 116.694 120.570 -0.201 0.000 2.959 119 I HA 0.645 4.815 4.170 -0.000 0.000 0.309 119 I C -1.681 174.283 176.117 -0.255 0.000 1.604 119 I CA -1.288 59.877 61.300 -0.224 0.000 0.932 119 I CB 1.392 39.240 38.000 -0.254 0.000 1.334 119 I HN 0.709 nan 8.210 nan 0.000 0.590 120 A N 2.315 125.008 122.820 -0.213 0.000 2.709 120 A HA 0.725 5.045 4.320 -0.000 0.000 0.332 120 A C -0.554 176.920 177.584 -0.184 0.000 1.241 120 A CA -0.593 51.322 52.037 -0.204 0.000 0.782 120 A CB -0.765 18.132 19.000 -0.172 0.000 1.109 120 A HN 0.954 nan 8.150 nan 0.000 0.472 121 P HA -0.025 nan 4.420 nan 0.000 0.216 121 P C 0.781 177.991 177.300 -0.149 0.000 1.153 121 P CA 0.593 63.617 63.100 -0.127 0.000 0.848 121 P CB 0.041 31.705 31.700 -0.060 0.000 0.787 122 S N 0.079 115.635 115.700 -0.241 0.000 2.546 122 S HA 0.041 4.511 4.470 -0.000 0.000 0.290 122 S C 0.998 175.523 174.600 -0.124 0.000 1.290 122 S CA -0.066 57.990 58.200 -0.238 0.000 1.069 122 S CB 0.783 63.664 63.200 -0.532 0.000 0.846 122 S HN 0.185 nan 8.310 nan 0.000 0.495 123 K N 3.115 123.474 120.400 -0.068 0.000 2.350 123 K HA 0.154 4.474 4.320 -0.000 0.000 0.196 123 K C 1.078 177.675 176.600 -0.006 0.000 1.084 123 K CA 1.116 57.375 56.287 -0.048 0.000 0.967 123 K CB -0.037 32.423 32.500 -0.067 0.000 0.950 123 K HN 0.841 nan 8.250 nan 0.000 0.512 124 D N 0.008 120.418 120.400 0.017 0.000 4.484 124 D HA -0.393 4.247 4.640 -0.000 0.000 0.247 124 D C 1.327 177.634 176.300 0.011 0.000 1.020 124 D CA 3.179 57.198 54.000 0.031 0.000 2.101 124 D CB -1.036 39.808 40.800 0.072 0.000 1.165 124 D HN 0.404 nan 8.370 nan 0.000 0.427 125 I N -2.908 117.665 120.570 0.005 0.000 4.869 125 I HA -0.456 3.714 4.170 -0.000 0.000 0.040 125 I C 1.210 177.333 176.117 0.011 0.000 0.634 125 I CA 2.598 63.900 61.300 0.004 0.000 0.364 125 I CB -2.236 35.756 38.000 -0.013 0.000 0.410 125 I HN 0.156 nan 8.210 nan 0.000 0.151 126 V N 1.579 121.498 119.914 0.008 0.000 3.484 126 V HA 0.061 4.181 4.120 -0.000 0.000 0.304 126 V C 1.225 177.328 176.094 0.014 0.000 1.116 126 V CA 0.658 62.964 62.300 0.010 0.000 1.187 126 V CB 0.334 32.161 31.823 0.007 0.000 1.062 126 V HN 0.837 nan 8.190 nan 0.000 0.489 127 E N -1.252 118.958 120.200 0.015 0.000 2.553 127 E HA -0.234 4.116 4.350 -0.000 0.000 0.264 127 E C 0.616 177.222 176.600 0.010 0.000 1.068 127 E CA 0.593 57.007 56.400 0.022 0.000 0.774 127 E CB -1.069 28.651 29.700 0.034 0.000 1.349 127 E HN 0.677 nan 8.360 nan 0.000 0.404 128 L N 1.890 123.106 121.223 -0.012 0.000 2.081 128 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 128 L C -0.308 176.487 176.870 -0.125 0.000 1.080 128 L CA 1.911 56.715 54.840 -0.059 0.000 0.754 128 L CB -1.183 40.842 42.059 -0.057 0.000 0.893 128 L HN 0.287 nan 8.230 nan 0.000 0.433 129 P HA 0.053 nan 4.420 nan 0.000 0.258 129 P C -0.375 177.034 177.300 0.182 0.000 1.563 129 P CA -0.272 62.825 63.100 -0.004 0.000 1.241 129 P CB -0.882 30.870 31.700 0.086 0.000 1.811 130 F N -0.430 119.536 119.950 0.026 0.000 3.097 130 F HA -0.275 4.252 4.527 -0.000 0.000 0.278 130 F C 0.969 176.785 175.800 0.026 0.000 0.917 130 F CA 0.953 58.969 58.000 0.027 0.000 0.962 130 F CB -1.107 37.909 39.000 0.027 0.000 0.964 130 F HN 0.390 nan 8.300 nan 0.000 0.668 131 R N -0.540 120.059 120.500 0.165 0.000 2.888 131 R HA 0.525 4.865 4.340 -0.000 0.000 0.264 131 R C 0.088 176.432 176.300 0.074 0.000 1.045 131 R CA -0.185 55.982 56.100 0.111 0.000 0.962 131 R CB 1.554 31.910 30.300 0.093 0.000 1.210 131 R HN 0.060 nan 8.270 nan 0.000 0.479 132 T N -1.571 113.022 114.554 0.063 0.000 2.752 132 T HA 0.059 4.409 4.350 -0.000 0.000 0.295 132 T C 1.627 176.351 174.700 0.041 0.000 0.923 132 T CA -0.592 61.538 62.100 0.051 0.000 1.112 132 T CB 0.081 68.978 68.868 0.049 0.000 0.884 132 T HN 0.565 nan 8.240 nan 0.000 0.525 133 C N 3.294 122.616 119.300 0.036 0.000 2.353 133 C HA -0.169 4.291 4.460 -0.000 0.000 0.272 133 C C 1.106 176.111 174.990 0.025 0.000 1.165 133 C CA 1.008 60.044 59.018 0.028 0.000 1.786 133 C CB -1.267 26.489 27.740 0.027 0.000 2.071 133 C HN 0.905 nan 8.230 nan 0.000 0.451 134 D N 0.184 120.600 120.400 0.027 0.000 2.467 134 D HA 0.555 5.195 4.640 -0.000 0.000 0.220 134 D C 0.602 176.916 176.300 0.024 0.000 1.103 134 D CA -0.081 53.932 54.000 0.021 0.000 0.886 134 D CB 0.227 41.038 40.800 0.019 0.000 1.025 134 D HN 0.282 nan 8.370 nan 0.000 0.514 135 L N 0.913 122.150 121.223 0.023 0.000 6.079 135 L HA -0.347 3.993 4.340 -0.000 0.000 0.053 135 L C 0.755 177.643 176.870 0.031 0.000 2.483 135 L CA 1.208 56.063 54.840 0.025 0.000 1.581 135 L CB -0.737 41.334 42.059 0.019 0.000 2.843 135 L HN 0.403 nan 8.230 nan 0.000 1.020 136 D N -0.362 120.056 120.400 0.029 0.000 2.615 136 D HA 0.158 4.798 4.640 -0.000 0.000 0.236 136 D C 0.530 176.849 176.300 0.033 0.000 1.233 136 D CA 0.671 54.691 54.000 0.033 0.000 0.829 136 D CB 0.019 40.837 40.800 0.031 0.000 1.024 136 D HN 0.573 nan 8.370 nan 0.000 0.490 137 D N -2.613 117.806 120.400 0.032 0.000 2.455 137 D HA 0.007 4.647 4.640 -0.000 0.000 0.228 137 D C 1.646 177.969 176.300 0.038 0.000 1.070 137 D CA 0.019 54.038 54.000 0.031 0.000 0.881 137 D CB -0.009 40.806 40.800 0.025 0.000 1.087 137 D HN -0.105 nan 8.370 nan 0.000 0.498 138 S N 0.653 116.378 115.700 0.042 0.000 2.461 138 S HA -0.369 4.101 4.470 -0.000 0.000 0.266 138 S C 2.087 176.722 174.600 0.059 0.000 1.138 138 S CA 2.366 60.598 58.200 0.053 0.000 1.146 138 S CB -0.995 62.235 63.200 0.051 0.000 1.042 138 S HN 0.613 nan 8.310 nan 0.000 0.448 139 S N 2.628 118.360 115.700 0.053 0.000 2.359 139 S HA -0.138 4.332 4.470 -0.000 0.000 0.222 139 S C 2.092 176.726 174.600 0.057 0.000 1.038 139 S CA 1.269 59.502 58.200 0.055 0.000 1.051 139 S CB -0.990 62.241 63.200 0.051 0.000 0.944 139 S HN 0.672 nan 8.310 nan 0.000 0.433 140 A N 2.210 125.060 122.820 0.049 0.000 1.897 140 A HA 0.001 4.321 4.320 -0.000 0.000 0.215 140 A C 2.602 180.212 177.584 0.044 0.000 1.181 140 A CA 2.184 54.248 52.037 0.044 0.000 0.620 140 A CB -1.661 17.359 19.000 0.035 0.000 0.821 140 A HN 0.789 nan 8.150 nan 0.000 0.443 141 T N -1.974 112.606 114.554 0.045 0.000 2.821 141 T HA 0.106 4.456 4.350 -0.000 0.000 0.267 141 T C 1.940 176.679 174.700 0.065 0.000 1.046 141 T CA 1.395 63.520 62.100 0.041 0.000 1.139 141 T CB -0.572 68.314 68.868 0.032 0.000 0.871 141 T HN 0.545 nan 8.240 nan 0.000 0.454 142 A N 0.847 123.725 122.820 0.097 0.000 2.024 142 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 142 A C 2.707 180.365 177.584 0.122 0.000 1.164 142 A CA 1.401 53.520 52.037 0.136 0.000 0.643 142 A CB -1.650 17.424 19.000 0.122 0.000 0.806 142 A HN 0.733 nan 8.150 nan 0.000 0.451 143 C N -1.041 118.319 119.300 0.101 0.000 2.367 143 C HA -0.184 4.276 4.460 -0.000 0.000 0.276 143 C C 2.683 177.743 174.990 0.116 0.000 1.195 143 C CA 1.411 60.501 59.018 0.121 0.000 1.756 143 C CB -1.558 26.242 27.740 0.100 0.000 2.046 143 C HN 0.528 nan 8.230 nan 0.000 0.453 144 V N 0.775 120.707 119.914 0.029 0.000 2.261 144 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 144 V C 2.053 178.155 176.094 0.012 0.000 1.047 144 V CA 1.892 64.171 62.300 -0.036 0.000 1.015 144 V CB -0.788 31.003 31.823 -0.052 0.000 0.642 144 V HN 0.514 nan 8.190 nan 0.000 0.446 145 R N 0.477 121.016 120.500 0.066 0.000 2.391 145 R HA 0.089 4.429 4.340 -0.000 0.000 0.225 145 R C 1.491 177.908 176.300 0.195 0.000 1.079 145 R CA 0.357 56.523 56.100 0.111 0.000 1.147 145 R CB -0.355 29.998 30.300 0.089 0.000 1.103 145 R HN 0.621 nan 8.270 nan 0.000 0.499 146 N N -0.602 118.195 118.700 0.162 0.000 2.575 146 N HA -0.093 4.647 4.740 -0.000 0.000 0.258 146 N C 1.458 177.077 175.510 0.182 0.000 1.019 146 N CA 0.257 53.409 53.050 0.169 0.000 0.909 146 N CB 0.206 38.784 38.487 0.153 0.000 1.728 146 N HN 0.255 nan 8.380 nan 0.000 0.604 147 H N 0.680 119.812 119.070 0.102 0.000 2.370 147 H HA 0.232 4.788 4.556 -0.000 0.000 0.304 147 H C 2.073 177.475 175.328 0.123 0.000 1.055 147 H CA 2.080 58.198 56.048 0.116 0.000 1.373 147 H CB -0.467 29.373 29.762 0.131 0.000 1.423 147 H HN 0.170 nan 8.280 nan 0.000 0.533 148 C N -0.128 118.977 119.300 -0.326 0.000 2.587 148 C HA 0.082 4.542 4.460 -0.000 0.000 0.282 148 C C 1.365 176.273 174.990 -0.136 0.000 1.277 148 C CA 0.812 59.626 59.018 -0.339 0.000 1.702 148 C CB -0.399 27.145 27.740 -0.327 0.000 2.113 148 C HN 0.731 nan 8.230 nan 0.000 0.490 149 Q N 0.102 119.844 119.800 -0.096 0.000 3.557 149 Q HA 0.388 4.728 4.340 -0.000 0.000 0.264 149 Q C -0.901 175.131 176.000 0.053 0.000 0.850 149 Q CA -0.184 55.552 55.803 -0.111 0.000 0.833 149 Q CB 0.813 29.397 28.738 -0.256 0.000 1.505 149 Q HN 0.492 nan 8.270 nan 0.000 0.402 150 A N 1.006 123.919 122.820 0.155 0.000 2.569 150 A HA 0.244 4.564 4.320 -0.000 0.000 0.288 150 A C 1.024 178.731 177.584 0.205 0.000 1.326 150 A CA 0.855 53.005 52.037 0.187 0.000 0.978 150 A CB -0.483 18.606 19.000 0.148 0.000 1.054 150 A HN 0.655 nan 8.150 nan 0.000 0.558 151 G N 1.158 110.010 108.800 0.087 0.000 3.530 151 G HA2 0.387 4.347 3.960 -0.000 0.000 0.269 151 G HA3 0.387 4.347 3.960 -0.000 0.000 0.269 151 G C 0.455 175.123 174.900 -0.387 0.000 1.314 151 G CA 0.123 45.155 45.100 -0.113 0.000 1.441 151 G HN 0.923 nan 8.290 nan 0.000 0.595 152 H N -0.740 118.311 119.070 -0.032 0.000 2.286 152 H HA 0.092 4.648 4.556 -0.000 0.000 0.163 152 H C 0.977 176.250 175.328 -0.093 0.000 1.015 152 H CA -0.149 55.858 56.048 -0.068 0.000 1.107 152 H CB 0.269 30.004 29.762 -0.045 0.000 1.050 152 H HN 0.359 nan 8.280 nan 0.000 0.360 153 D N 0.990 121.448 120.400 0.097 0.000 2.319 153 D HA 0.191 4.831 4.640 -0.000 0.000 0.235 153 D C 0.781 177.103 176.300 0.036 0.000 1.304 153 D CA 1.238 55.280 54.000 0.069 0.000 0.894 153 D CB 1.360 42.182 40.800 0.038 0.000 1.183 153 D HN 0.561 nan 8.370 nan 0.000 0.472 154 G N -1.342 107.498 108.800 0.065 0.000 2.609 154 G HA2 0.104 4.064 3.960 -0.000 0.000 0.082 154 G HA3 0.104 4.064 3.960 -0.000 0.000 0.082 154 G C 0.664 175.448 174.900 -0.194 0.000 1.075 154 G CA 0.115 45.211 45.100 -0.007 0.000 1.172 154 G HN 0.425 nan 8.290 nan 0.000 0.532 155 V N 1.695 121.474 119.914 -0.224 0.000 2.220 155 V HA -0.051 4.069 4.120 -0.000 0.000 0.242 155 V C 2.207 177.577 176.094 -1.208 0.000 1.041 155 V CA 2.461 64.377 62.300 -0.640 0.000 0.990 155 V CB -0.861 30.733 31.823 -0.382 0.000 0.634 155 V HN 0.773 nan 8.190 nan 0.000 0.452 156 I N -1.230 118.491 120.570 -1.414 0.000 3.555 156 I HA 0.398 4.568 4.170 -0.000 0.000 0.343 156 I C -0.380 175.176 176.117 -0.935 0.000 1.426 156 I CA -0.037 60.628 61.300 -1.060 0.000 1.157 156 I CB -0.421 37.245 38.000 -0.557 0.000 1.526 156 I HN 0.263 nan 8.210 nan 0.000 0.461 157 H N 2.430 121.400 119.070 -0.168 0.000 2.782 157 H HA 0.472 5.028 4.556 -0.000 0.000 0.347 157 H C -0.581 174.706 175.328 -0.068 0.000 1.038 157 H CA -1.405 54.611 56.048 -0.052 0.000 1.255 157 H CB 1.924 31.652 29.762 -0.058 0.000 1.623 157 H HN 0.402 nan 8.280 nan 0.000 0.525 158 L N 4.341 125.616 121.223 0.088 0.000 3.147 158 L HA -0.159 4.181 4.340 -0.000 0.000 0.550 158 L C -1.731 175.111 176.870 -0.047 0.000 1.001 158 L CA -0.600 54.252 54.840 0.019 0.000 1.283 158 L CB -0.448 41.626 42.059 0.025 0.000 1.248 158 L HN 0.756 nan 8.230 nan 0.000 0.613 159 P HA 0.386 nan 4.420 nan 0.000 0.214 159 P C 1.048 178.247 177.300 -0.168 0.000 1.849 159 P CA -0.457 62.579 63.100 -0.107 0.000 1.022 159 P CB -0.056 31.591 31.700 -0.088 0.000 1.912 160 I N -0.486 119.988 120.570 -0.161 0.000 2.265 160 I HA -0.120 4.050 4.170 -0.000 0.000 0.225 160 I C 1.868 177.703 176.117 -0.470 0.000 1.061 160 I CA 0.596 61.762 61.300 -0.222 0.000 1.357 160 I CB -0.816 37.126 38.000 -0.096 0.000 1.150 160 I HN -0.075 nan 8.210 nan 0.000 0.402 161 L N 0.417 121.482 121.223 -0.263 0.000 2.675 161 L HA 0.045 4.385 4.340 -0.000 0.000 0.238 161 L C 0.861 177.701 176.870 -0.049 0.000 1.155 161 L CA 0.304 55.056 54.840 -0.147 0.000 0.881 161 L CB -0.233 41.878 42.059 0.086 0.000 1.008 161 L HN 0.281 nan 8.230 nan 0.000 0.443 162 S N -0.345 115.170 115.700 -0.308 0.000 2.399 162 S HA 0.591 5.061 4.470 -0.000 0.000 0.215 162 S C 0.403 174.786 174.600 -0.361 0.000 1.456 162 S CA 0.126 58.214 58.200 -0.187 0.000 1.199 162 S CB 0.494 63.713 63.200 0.031 0.000 1.063 162 S HN 0.546 nan 8.310 nan 0.000 0.476 163 G N 4.242 112.653 108.800 -0.648 0.000 2.261 163 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.228 163 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.228 163 G C -0.298 174.353 174.900 -0.415 0.000 2.090 163 G CA 0.058 44.963 45.100 -0.326 0.000 1.588 163 G HN 0.747 nan 8.290 nan 0.000 0.520 164 D N 1.272 121.426 120.400 -0.409 0.000 3.168 164 D HA 0.530 5.170 4.640 -0.000 0.000 0.255 164 D C 1.299 177.447 176.300 -0.254 0.000 1.314 164 D CA -0.509 53.355 54.000 -0.226 0.000 0.900 164 D CB -0.461 40.281 40.800 -0.095 0.000 1.072 164 D HN 0.310 nan 8.370 nan 0.000 0.487 165 F N 0.874 120.849 119.950 0.042 0.000 2.222 165 F HA -0.341 4.186 4.527 -0.000 0.000 0.281 165 F C 1.394 177.227 175.800 0.056 0.000 1.130 165 F CA 1.362 59.389 58.000 0.045 0.000 1.368 165 F CB -0.385 38.636 39.000 0.035 0.000 0.890 165 F HN 0.119 nan 8.300 nan 0.000 0.524 166 K N 0.387 120.881 120.400 0.155 0.000 2.535 166 K HA 0.328 4.648 4.320 -0.000 0.000 0.253 166 K C -0.077 176.578 176.600 0.091 0.000 0.953 166 K CA -0.399 55.961 56.287 0.122 0.000 0.863 166 K CB 1.670 34.230 32.500 0.102 0.000 1.111 166 K HN 0.027 nan 8.250 nan 0.000 0.431 167 L N 2.681 123.953 121.223 0.082 0.000 2.610 167 L HA 0.009 4.349 4.340 -0.000 0.000 0.232 167 L C -0.360 176.561 176.870 0.084 0.000 1.149 167 L CA 0.484 55.367 54.840 0.072 0.000 0.872 167 L CB -1.165 40.921 42.059 0.044 0.000 0.992 167 L HN 0.601 nan 8.230 nan 0.000 0.447 168 P HA -0.073 nan 4.420 nan 0.000 0.218 168 P C 0.813 178.154 177.300 0.068 0.000 1.146 168 P CA 1.014 64.167 63.100 0.089 0.000 0.813 168 P CB 0.197 31.957 31.700 0.099 0.000 0.778 169 N N -1.558 117.181 118.700 0.064 0.000 2.382 169 N HA 0.051 4.791 4.740 -0.000 0.000 0.200 169 N C -0.053 175.497 175.510 0.067 0.000 1.122 169 N CA 0.150 53.234 53.050 0.056 0.000 0.870 169 N CB 0.433 38.941 38.487 0.035 0.000 1.176 169 N HN 0.270 nan 8.380 nan 0.000 0.474 170 E N 0.005 120.256 120.200 0.084 0.000 2.156 170 E HA 0.126 4.476 4.350 -0.000 0.000 0.279 170 E C -0.041 176.648 176.600 0.148 0.000 0.965 170 E CA -0.405 56.056 56.400 0.101 0.000 0.789 170 E CB 1.355 31.111 29.700 0.093 0.000 1.098 170 E HN 0.173 nan 8.360 nan 0.000 0.397 171 H N 2.681 121.769 119.070 0.031 0.000 2.304 171 H HA -0.157 4.399 4.556 -0.000 0.000 0.287 171 H C -0.151 175.194 175.328 0.028 0.000 1.112 171 H CA 1.576 57.642 56.048 0.028 0.000 1.200 171 H CB -0.921 28.857 29.762 0.026 0.000 1.349 171 H HN 0.611 nan 8.280 nan 0.000 0.477 172 P HA 0.171 nan 4.420 nan 0.000 0.306 172 P C -0.525 176.767 177.300 -0.014 0.000 1.301 172 P CA 0.000 63.097 63.100 -0.005 0.000 0.744 172 P CB 0.243 31.961 31.700 0.031 0.000 1.400 173 T N -3.168 111.401 114.554 0.024 0.000 2.912 173 T HA 0.565 4.915 4.350 -0.000 0.000 0.288 173 T C -0.419 174.255 174.700 -0.042 0.000 1.030 173 T CA -1.039 61.068 62.100 0.011 0.000 1.020 173 T CB 1.659 70.611 68.868 0.140 0.000 1.056 173 T HN 0.352 nan 8.240 nan 0.000 0.480 174 K N 2.513 122.818 120.400 -0.158 0.000 2.316 174 K HA 0.514 4.834 4.320 -0.000 0.000 0.267 174 K C -2.256 174.211 176.600 -0.222 0.000 1.025 174 K CA -1.427 54.733 56.287 -0.213 0.000 0.896 174 K CB 0.612 32.831 32.500 -0.468 0.000 1.124 174 K HN 0.531 nan 8.250 nan 0.000 0.451 175 P HA 0.155 nan 4.420 nan 0.000 0.275 175 P C -1.091 176.095 177.300 -0.190 0.000 1.227 175 P CA -0.695 62.307 63.100 -0.163 0.000 0.781 175 P CB 0.521 32.199 31.700 -0.037 0.000 0.906 176 L N 2.515 123.563 121.223 -0.291 0.000 2.268 176 L HA 0.130 4.470 4.340 -0.000 0.000 0.289 176 L C 0.126 176.706 176.870 -0.484 0.000 1.064 176 L CA -0.240 54.449 54.840 -0.250 0.000 0.824 176 L CB -0.021 41.941 42.059 -0.163 0.000 1.202 176 L HN 0.387 nan 8.230 nan 0.000 0.433 177 D N 3.039 123.187 120.400 -0.419 0.000 2.359 177 D HA 0.134 4.774 4.640 -0.000 0.000 0.273 177 D C -1.042 175.112 176.300 -0.242 0.000 1.362 177 D CA 0.389 54.175 54.000 -0.356 0.000 1.010 177 D CB 0.129 40.849 40.800 -0.133 0.000 1.090 177 D HN 0.543 nan 8.370 nan 0.000 0.521 178 D N 0.452 120.701 120.400 -0.252 0.000 2.936 178 D HA 0.179 4.819 4.640 -0.000 0.000 0.238 178 D C 1.008 177.250 176.300 -0.095 0.000 1.248 178 D CA -0.866 53.045 54.000 -0.147 0.000 0.903 178 D CB 1.285 42.000 40.800 -0.141 0.000 1.544 178 D HN 0.131 nan 8.370 nan 0.000 0.543 179 T N -1.502 113.028 114.554 -0.040 0.000 2.635 179 T HA -0.276 4.074 4.350 -0.000 0.000 0.267 179 T C 1.047 175.753 174.700 0.009 0.000 1.040 179 T CA 1.037 63.132 62.100 -0.009 0.000 1.156 179 T CB -0.718 68.153 68.868 0.004 0.000 0.863 179 T HN 0.656 nan 8.240 nan 0.000 0.430 180 H N 4.425 123.455 119.070 -0.067 0.000 3.125 180 H HA 0.093 4.649 4.556 -0.000 0.000 0.310 180 H C -1.345 173.957 175.328 -0.044 0.000 0.980 180 H CA -1.275 54.736 56.048 -0.062 0.000 1.422 180 H CB 0.082 29.784 29.762 -0.100 0.000 1.432 180 H HN 0.326 nan 8.280 nan 0.000 0.577 181 P HA -0.006 nan 4.420 nan 0.000 0.250 181 P C -0.265 177.112 177.300 0.129 0.000 1.161 181 P CA 0.303 63.350 63.100 -0.089 0.000 0.863 181 P CB -0.173 31.453 31.700 -0.124 0.000 0.827 182 H N 0.617 119.707 119.070 0.033 0.000 2.731 182 H HA -0.152 4.404 4.556 -0.000 0.000 0.305 182 H C 0.380 175.801 175.328 0.154 0.000 1.132 182 H CA 1.013 57.118 56.048 0.095 0.000 1.148 182 H CB -0.905 28.941 29.762 0.140 0.000 1.379 182 H HN 0.755 nan 8.280 nan 0.000 0.398 183 D N 0.590 121.050 120.400 0.100 0.000 2.490 183 D HA -0.025 4.615 4.640 -0.000 0.000 0.255 183 D C 0.049 176.323 176.300 -0.045 0.000 1.248 183 D CA -0.120 53.880 54.000 0.001 0.000 0.887 183 D CB 0.011 40.733 40.800 -0.130 0.000 0.978 183 D HN 0.127 nan 8.370 nan 0.000 0.491 184 K N 1.049 121.409 120.400 -0.067 0.000 1.948 184 K HA 0.037 4.357 4.320 -0.000 0.000 0.231 184 K C 0.039 176.559 176.600 -0.134 0.000 1.136 184 K CA -0.024 56.141 56.287 -0.203 0.000 1.185 184 K CB 0.032 32.277 32.500 -0.426 0.000 1.090 184 K HN 0.216 nan 8.250 nan 0.000 0.302 185 V N 1.026 120.873 119.914 -0.112 0.000 2.299 185 V HA 0.234 4.354 4.120 -0.000 0.000 0.255 185 V C 0.028 176.026 176.094 -0.160 0.000 1.100 185 V CA -0.897 61.349 62.300 -0.090 0.000 0.938 185 V CB 0.018 31.825 31.823 -0.027 0.000 1.139 185 V HN 0.335 nan 8.190 nan 0.000 0.490 186 L N 5.205 126.246 121.223 -0.303 0.000 2.451 186 L HA 0.215 4.555 4.340 -0.000 0.000 0.272 186 L C 1.201 177.923 176.870 -0.246 0.000 1.258 186 L CA 0.901 55.520 54.840 -0.369 0.000 1.132 186 L CB -0.457 41.185 42.059 -0.694 0.000 1.361 186 L HN 0.771 nan 8.230 nan 0.000 0.438 187 T N 2.904 117.305 114.554 -0.254 0.000 2.822 187 T HA 0.035 4.385 4.350 -0.000 0.000 0.288 187 T C 0.940 175.544 174.700 -0.160 0.000 0.991 187 T CA -0.123 61.854 62.100 -0.205 0.000 1.176 187 T CB -0.054 68.624 68.868 -0.317 0.000 0.951 187 T HN 0.405 nan 8.240 nan 0.000 0.526 188 R N 1.069 121.532 120.500 -0.061 0.000 2.827 188 R HA 0.171 4.511 4.340 -0.000 0.000 0.269 188 R C 0.899 177.180 176.300 -0.031 0.000 1.048 188 R CA -0.588 55.488 56.100 -0.041 0.000 1.173 188 R CB 0.230 30.515 30.300 -0.025 0.000 1.070 188 R HN 0.770 nan 8.270 nan 0.000 0.498 189 C N 2.782 122.077 119.300 -0.009 0.000 2.657 189 C HA 0.098 4.558 4.460 -0.000 0.000 0.420 189 C C 0.082 175.108 174.990 0.060 0.000 1.323 189 C CA -1.395 57.646 59.018 0.038 0.000 1.894 189 C CB -0.518 27.269 27.740 0.077 0.000 2.681 189 C HN 0.764 nan 8.230 nan 0.000 0.613 190 P HA -0.096 nan 4.420 nan 0.000 0.216 190 P C 1.469 178.816 177.300 0.078 0.000 1.153 190 P CA 1.167 64.310 63.100 0.071 0.000 0.858 190 P CB 0.013 31.759 31.700 0.075 0.000 0.789 191 K N -0.676 119.778 120.400 0.088 0.000 2.147 191 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 191 K C 1.909 178.583 176.600 0.123 0.000 1.049 191 K CA 1.291 57.634 56.287 0.093 0.000 0.936 191 K CB -1.161 31.386 32.500 0.079 0.000 0.722 191 K HN 0.319 nan 8.250 nan 0.000 0.446 192 T N -0.029 114.633 114.554 0.181 0.000 2.918 192 T HA -0.144 4.206 4.350 -0.000 0.000 0.271 192 T C 1.543 176.324 174.700 0.135 0.000 1.104 192 T CA 1.387 63.617 62.100 0.217 0.000 1.114 192 T CB -0.343 68.608 68.868 0.137 0.000 0.855 192 T HN 0.517 nan 8.240 nan 0.000 0.518 193 G N 0.714 109.573 108.800 0.098 0.000 2.855 193 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.231 193 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.231 193 G C 0.083 175.028 174.900 0.075 0.000 1.242 193 G CA 0.413 45.560 45.100 0.079 0.000 0.789 193 G HN 0.581 nan 8.290 nan 0.000 0.517 194 L N 1.242 122.517 121.223 0.085 0.000 2.277 194 L HA 0.753 5.093 4.340 -0.000 0.000 0.284 194 L C -0.449 176.460 176.870 0.065 0.000 1.028 194 L CA -0.725 54.166 54.840 0.085 0.000 0.835 194 L CB 1.249 43.377 42.059 0.116 0.000 1.215 194 L HN 0.164 nan 8.230 nan 0.000 0.425 195 L N 6.488 127.744 121.223 0.055 0.000 2.288 195 L HA 0.408 4.748 4.340 -0.000 0.000 0.283 195 L C -0.191 176.698 176.870 0.032 0.000 1.072 195 L CA 0.436 55.299 54.840 0.038 0.000 0.862 195 L CB 0.424 42.507 42.059 0.039 0.000 1.245 195 L HN 0.488 nan 8.230 nan 0.000 0.432 196 L N 2.212 123.449 121.223 0.023 0.000 2.400 196 L HA 0.620 4.960 4.340 -0.000 0.000 0.264 196 L C -0.112 176.772 176.870 0.024 0.000 1.061 196 L CA -0.913 53.937 54.840 0.016 0.000 0.799 196 L CB 1.770 43.827 42.059 -0.004 0.000 1.240 196 L HN 0.088 nan 8.230 nan 0.000 0.461 197 V N -0.043 119.887 119.914 0.027 0.000 2.495 197 V HA 0.313 4.433 4.120 -0.000 0.000 0.298 197 V C -1.066 175.071 176.094 0.072 0.000 1.031 197 V CA -0.425 61.889 62.300 0.023 0.000 0.871 197 V CB 1.541 33.367 31.823 0.004 0.000 0.988 197 V HN 0.874 nan 8.190 nan 0.000 0.432 198 H N 2.464 121.531 119.070 -0.006 0.000 2.786 198 H HA 0.443 4.999 4.556 -0.000 0.000 0.284 198 H C -0.323 175.037 175.328 0.054 0.000 1.104 198 H CA -0.744 55.311 56.048 0.011 0.000 1.339 198 H CB 0.703 30.459 29.762 -0.011 0.000 1.427 198 H HN 0.530 nan 8.280 nan 0.000 0.497 199 D N 4.624 125.064 120.400 0.066 0.000 2.368 199 D HA -0.059 4.581 4.640 -0.000 0.000 0.268 199 D C 0.098 176.536 176.300 0.229 0.000 1.298 199 D CA 0.231 54.324 54.000 0.155 0.000 0.938 199 D CB 0.682 41.717 40.800 0.392 0.000 1.101 199 D HN 0.778 nan 8.370 nan 0.000 0.509 200 T N 1.909 116.544 114.554 0.135 0.000 3.462 200 T HA 0.043 4.393 4.350 -0.000 0.000 0.257 200 T C 1.431 176.308 174.700 0.296 0.000 1.015 200 T CA -0.297 61.940 62.100 0.228 0.000 1.135 200 T CB -0.414 68.627 68.868 0.288 0.000 1.061 200 T HN 0.425 nan 8.240 nan 0.000 0.772 201 H N 1.896 120.972 119.070 0.011 0.000 2.472 201 H HA -0.032 4.524 4.556 -0.000 0.000 0.296 201 H C 1.085 176.406 175.328 -0.012 0.000 1.120 201 H CA 0.758 56.720 56.048 -0.144 0.000 1.250 201 H CB 0.221 29.786 29.762 -0.328 0.000 1.366 201 H HN 0.782 nan 8.280 nan 0.000 0.524 202 A N 0.671 123.628 122.820 0.229 0.000 2.476 202 A HA 0.234 4.554 4.320 -0.000 0.000 0.280 202 A C -1.448 176.405 177.584 0.450 0.000 1.081 202 A CA -0.617 51.574 52.037 0.258 0.000 0.753 202 A CB 0.653 19.741 19.000 0.147 0.000 1.248 202 A HN 0.319 nan 8.150 nan 0.000 0.424 203 H N 2.416 121.682 119.070 0.327 0.000 2.746 203 H HA 0.716 5.272 4.556 -0.000 0.000 0.269 203 H C 0.357 175.744 175.328 0.099 0.000 1.248 203 H CA 0.578 56.804 56.048 0.297 0.000 1.258 203 H CB 0.631 30.668 29.762 0.459 0.000 1.441 203 H HN 0.889 nan 8.280 nan 0.000 0.508 204 A N 2.728 125.473 122.820 -0.126 0.000 2.665 204 A HA 0.078 4.398 4.320 -0.000 0.000 0.166 204 A C 0.945 178.467 177.584 -0.103 0.000 1.431 204 A CA 0.318 52.102 52.037 -0.421 0.000 1.883 204 A CB -0.479 18.023 19.000 -0.830 0.000 1.829 204 A HN 0.613 nan 8.150 nan 0.000 0.825 205 T N -2.103 112.528 114.554 0.127 0.000 2.914 205 T HA 0.612 4.962 4.350 -0.000 0.000 0.313 205 T C 1.353 176.169 174.700 0.195 0.000 1.137 205 T CA 0.754 62.979 62.100 0.209 0.000 0.946 205 T CB 0.697 69.739 68.868 0.289 0.000 1.558 205 T HN 1.346 nan 8.240 nan 0.000 0.565 206 A N -0.085 122.817 122.820 0.137 0.000 2.119 206 A HA 0.243 4.563 4.320 -0.000 0.000 0.216 206 A C 2.429 180.066 177.584 0.088 0.000 1.152 206 A CA 1.551 53.646 52.037 0.097 0.000 0.708 206 A CB -1.503 17.532 19.000 0.059 0.000 0.805 206 A HN 1.765 nan 8.150 nan 0.000 0.460 207 V N -2.793 117.179 119.914 0.095 0.000 0.622 207 V HA -0.449 3.671 4.120 -0.000 0.000 0.094 207 V C 1.934 178.039 176.094 0.019 0.000 2.081 207 V CA 2.814 65.141 62.300 0.045 0.000 3.452 207 V CB -2.164 29.675 31.823 0.026 0.000 0.833 207 V HN 0.617 nan 8.190 nan 0.000 0.826 208 V N 1.295 121.210 119.914 0.001 0.000 2.469 208 V HA -0.120 4.000 4.120 -0.000 0.000 0.251 208 V C 3.027 179.120 176.094 -0.002 0.000 1.064 208 V CA 3.322 65.607 62.300 -0.025 0.000 1.066 208 V CB -0.906 30.880 31.823 -0.062 0.000 0.667 208 V HN 1.220 nan 8.190 nan 0.000 0.461 209 A N -0.237 122.599 122.820 0.027 0.000 1.917 209 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 209 A C 2.371 180.012 177.584 0.095 0.000 1.182 209 A CA 2.975 55.047 52.037 0.059 0.000 0.633 209 A CB -1.143 17.931 19.000 0.124 0.000 0.819 209 A HN 0.632 nan 8.150 nan 0.000 0.448 210 T N -0.007 114.624 114.554 0.129 0.000 2.732 210 T HA 0.110 4.460 4.350 -0.000 0.000 0.261 210 T C 2.242 177.028 174.700 0.143 0.000 1.040 210 T CA 1.481 63.686 62.100 0.175 0.000 1.145 210 T CB -0.809 68.174 68.868 0.192 0.000 0.866 210 T HN 0.637 nan 8.240 nan 0.000 0.427 211 A N 2.070 124.937 122.820 0.078 0.000 1.903 211 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 211 A C 2.678 180.277 177.584 0.025 0.000 1.191 211 A CA 2.390 54.449 52.037 0.037 0.000 0.638 211 A CB -1.375 17.624 19.000 -0.003 0.000 0.823 211 A HN 0.599 nan 8.150 nan 0.000 0.451 212 A N -0.588 122.235 122.820 0.005 0.000 1.841 212 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 212 A C 2.484 180.072 177.584 0.006 0.000 1.195 212 A CA 2.784 54.817 52.037 -0.007 0.000 0.611 212 A CB -1.613 17.365 19.000 -0.037 0.000 0.835 212 A HN 0.910 nan 8.150 nan 0.000 0.443 213 T N -1.496 113.029 114.554 -0.047 0.000 2.778 213 T HA -0.266 4.084 4.350 -0.000 0.000 0.269 213 T C 1.923 176.702 174.700 0.132 0.000 1.050 213 T CA 1.562 63.644 62.100 -0.030 0.000 1.137 213 T CB -0.539 68.101 68.868 -0.379 0.000 0.860 213 T HN 0.507 nan 8.240 nan 0.000 0.468 214 R N 1.682 122.298 120.500 0.192 0.000 2.139 214 R HA -0.090 4.250 4.340 -0.000 0.000 0.243 214 R C 2.535 178.888 176.300 0.088 0.000 1.145 214 R CA 1.563 57.777 56.100 0.191 0.000 0.976 214 R CB -0.850 29.494 30.300 0.074 0.000 0.866 214 R HN 0.549 nan 8.270 nan 0.000 0.449 215 A N 1.241 124.110 122.820 0.082 0.000 2.121 215 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 215 A C 1.963 179.666 177.584 0.198 0.000 1.154 215 A CA 1.200 53.294 52.037 0.094 0.000 0.679 215 A CB -0.538 18.526 19.000 0.107 0.000 0.795 215 A HN 0.571 nan 8.150 nan 0.000 0.458 216 I N -2.198 118.489 120.570 0.195 0.000 2.614 216 I HA -0.127 4.043 4.170 -0.000 0.000 0.258 216 I C 1.893 178.089 176.117 0.131 0.000 1.189 216 I CA 1.248 62.652 61.300 0.173 0.000 1.462 216 I CB -0.519 37.437 38.000 -0.073 0.000 1.092 216 I HN 0.225 nan 8.210 nan 0.000 0.442 217 L N 0.157 121.442 121.223 0.103 0.000 1.989 217 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 217 L C 2.508 179.417 176.870 0.066 0.000 1.071 217 L CA 2.138 57.023 54.840 0.076 0.000 0.749 217 L CB -0.285 41.807 42.059 0.055 0.000 0.890 217 L HN 0.238 nan 8.230 nan 0.000 0.431 218 M N -0.918 118.709 119.600 0.044 0.000 2.082 218 M HA -0.258 4.222 4.480 -0.000 0.000 0.258 218 M C 2.164 178.479 176.300 0.026 0.000 1.069 218 M CA 1.754 57.057 55.300 0.005 0.000 1.102 218 M CB -1.247 31.324 32.600 -0.049 0.000 1.336 218 M HN 0.288 nan 8.290 nan 0.000 0.404 219 H N 0.674 119.760 119.070 0.027 0.000 2.296 219 H HA -0.210 4.346 4.556 -0.000 0.000 0.291 219 H C 1.769 177.118 175.328 0.036 0.000 1.074 219 H CA 2.244 58.310 56.048 0.029 0.000 1.176 219 H CB -0.866 28.898 29.762 0.003 0.000 1.357 219 H HN 0.390 nan 8.280 nan 0.000 0.520 220 D N 0.632 121.127 120.400 0.158 0.000 2.203 220 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 220 D C 2.523 178.873 176.300 0.084 0.000 0.997 220 D CA 0.638 54.692 54.000 0.089 0.000 0.863 220 D CB -0.416 40.411 40.800 0.046 0.000 0.928 220 D HN 0.316 nan 8.370 nan 0.000 0.458 221 L N -0.093 121.178 121.223 0.080 0.000 2.023 221 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 221 L C 2.382 179.304 176.870 0.087 0.000 1.073 221 L CA 0.770 55.648 54.840 0.063 0.000 0.745 221 L CB -0.178 41.904 42.059 0.037 0.000 0.900 221 L HN 0.003 nan 8.230 nan 0.000 0.435 222 L N -1.768 119.528 121.223 0.122 0.000 2.509 222 L HA -0.004 4.336 4.340 -0.000 0.000 0.222 222 L C 2.205 179.310 176.870 0.391 0.000 1.123 222 L CA 0.251 55.217 54.840 0.210 0.000 0.856 222 L CB -0.635 41.527 42.059 0.172 0.000 0.985 222 L HN 0.220 nan 8.230 nan 0.000 0.456 223 T N -1.291 113.427 114.554 0.274 0.000 2.706 223 T HA -0.103 4.247 4.350 -0.000 0.000 0.255 223 T C 1.431 176.251 174.700 0.199 0.000 1.048 223 T CA 1.241 63.505 62.100 0.273 0.000 1.153 223 T CB 0.022 68.989 68.868 0.166 0.000 0.865 223 T HN 0.108 nan 8.240 nan 0.000 0.414 224 S N -0.125 115.647 115.700 0.121 0.000 2.438 224 S HA 0.574 5.044 4.470 -0.000 0.000 0.227 224 S C 1.140 175.772 174.600 0.054 0.000 1.265 224 S CA 0.438 58.682 58.200 0.073 0.000 1.265 224 S CB -1.130 62.103 63.200 0.054 0.000 0.987 224 S HN 0.591 nan 8.310 nan 0.000 0.502 225 A N 1.582 124.438 122.820 0.059 0.000 1.692 225 A HA -0.236 4.085 4.320 -0.000 0.000 0.227 225 A C 0.528 178.131 177.584 0.033 0.000 0.391 225 A CA 1.696 53.755 52.037 0.037 0.000 1.099 225 A CB -1.568 17.442 19.000 0.017 0.000 1.456 225 A HN 0.621 nan 8.150 nan 0.000 0.714 226 N N -1.526 117.194 118.700 0.033 0.000 2.367 226 N HA 0.523 5.263 4.740 -0.000 0.000 0.278 226 N C -0.662 174.869 175.510 0.034 0.000 1.117 226 N CA 0.234 53.303 53.050 0.030 0.000 0.867 226 N CB 1.939 40.439 38.487 0.022 0.000 1.649 226 N HN 1.071 nan 8.380 nan 0.000 0.479 227 A N 1.755 124.598 122.820 0.037 0.000 2.541 227 A HA 0.030 4.350 4.320 -0.000 0.000 0.293 227 A C 0.013 177.621 177.584 0.040 0.000 1.307 227 A CA 0.224 52.286 52.037 0.042 0.000 0.978 227 A CB -0.677 18.353 19.000 0.049 0.000 1.111 227 A HN 0.537 nan 8.150 nan 0.000 0.535 228 D N 3.030 123.451 120.400 0.035 0.000 2.342 228 D HA 0.279 4.919 4.640 -0.000 0.000 0.260 228 D C 0.764 177.088 176.300 0.040 0.000 1.278 228 D CA 0.944 54.964 54.000 0.033 0.000 0.910 228 D CB 0.069 40.885 40.800 0.026 0.000 1.079 228 D HN 0.671 nan 8.370 nan 0.000 0.496 229 D N 2.474 122.901 120.400 0.045 0.000 4.400 229 D HA -0.361 4.279 4.640 -0.000 0.000 0.247 229 D C 1.476 177.823 176.300 0.079 0.000 1.182 229 D CA 2.610 56.643 54.000 0.054 0.000 2.203 229 D CB -1.248 39.578 40.800 0.044 0.000 1.203 229 D HN 0.660 nan 8.370 nan 0.000 0.438 230 G N -0.407 108.441 108.800 0.080 0.000 2.952 230 G HA2 -0.549 3.411 3.960 -0.000 0.000 0.346 230 G HA3 -0.549 3.411 3.960 -0.000 0.000 0.346 230 G C 0.872 175.856 174.900 0.140 0.000 1.191 230 G CA 1.759 46.925 45.100 0.110 0.000 0.961 230 G HN 0.630 nan 8.290 nan 0.000 0.588 231 H N 0.993 120.114 119.070 0.086 0.000 2.426 231 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 231 H C 2.641 178.015 175.328 0.077 0.000 1.107 231 H CA 2.395 58.498 56.048 0.092 0.000 1.298 231 H CB -0.100 29.704 29.762 0.069 0.000 1.377 231 H HN 0.506 nan 8.280 nan 0.000 0.519 232 Q N 0.223 120.077 119.800 0.089 0.000 2.173 232 Q HA -0.195 4.145 4.340 -0.000 0.000 0.208 232 Q C 2.160 178.155 176.000 -0.009 0.000 0.989 232 Q CA 1.895 57.724 55.803 0.044 0.000 0.872 232 Q CB -0.283 28.487 28.738 0.054 0.000 0.909 232 Q HN 0.589 nan 8.270 nan 0.000 0.420 233 A N 0.404 123.219 122.820 -0.009 0.000 1.887 233 A HA -0.004 4.316 4.320 -0.000 0.000 0.212 233 A C 2.131 179.678 177.584 -0.062 0.000 1.198 233 A CA 0.667 52.690 52.037 -0.023 0.000 0.628 233 A CB -0.315 18.701 19.000 0.026 0.000 0.847 233 A HN 0.361 nan 8.150 nan 0.000 0.449 234 R N 0.840 121.317 120.500 -0.039 0.000 2.170 234 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 234 R C 2.524 178.684 176.300 -0.234 0.000 1.145 234 R CA 1.637 57.731 56.100 -0.009 0.000 0.984 234 R CB -0.408 29.987 30.300 0.158 0.000 0.869 234 R HN 0.739 nan 8.270 nan 0.000 0.455 235 S N 0.773 116.165 115.700 -0.514 0.000 2.343 235 S HA -0.160 4.310 4.470 -0.000 0.000 0.219 235 S C 2.268 176.790 174.600 -0.130 0.000 1.033 235 S CA 1.006 58.981 58.200 -0.375 0.000 1.014 235 S CB -0.515 62.562 63.200 -0.205 0.000 0.915 235 S HN 0.371 nan 8.310 nan 0.000 0.435 236 A N 1.233 123.984 122.820 -0.114 0.000 1.858 236 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 236 A C 2.585 180.074 177.584 -0.159 0.000 1.190 236 A CA 1.600 53.578 52.037 -0.099 0.000 0.617 236 A CB -1.723 17.226 19.000 -0.086 0.000 0.827 236 A HN 0.731 nan 8.150 nan 0.000 0.443 237 C N -2.229 116.917 119.300 -0.256 0.000 2.382 237 C HA -0.170 4.290 4.460 -0.000 0.000 0.274 237 C C 0.741 175.258 174.990 -0.789 0.000 1.180 237 C CA 0.597 59.292 59.018 -0.539 0.000 1.799 237 C CB -1.639 25.664 27.740 -0.728 0.000 2.094 237 C HN 0.553 nan 8.230 nan 0.000 0.468 238 Y N 0.065 120.320 120.300 -0.076 0.000 2.328 238 Y HA 0.480 5.030 4.550 -0.000 0.000 0.337 238 Y C 0.978 176.862 175.900 -0.025 0.000 0.966 238 Y CA -0.413 57.652 58.100 -0.058 0.000 1.136 238 Y CB 0.082 38.501 38.460 -0.068 0.000 1.170 238 Y HN 0.221 nan 8.280 nan 0.000 0.470 239 G N 5.164 114.014 108.800 0.082 0.000 2.411 239 G HA2 0.017 3.977 3.960 -0.000 0.000 0.256 239 G HA3 0.017 3.977 3.960 -0.000 0.000 0.256 239 G C -1.207 173.744 174.900 0.085 0.000 0.757 239 G CA -1.056 44.086 45.100 0.070 0.000 0.985 239 G HN 0.646 nan 8.290 nan 0.000 0.334 240 P HA 0.512 nan 4.420 nan 0.000 0.271 240 P C -0.123 177.220 177.300 0.072 0.000 1.233 240 P CA -0.268 62.885 63.100 0.088 0.000 0.764 240 P CB 1.159 32.922 31.700 0.104 0.000 0.825 241 A N 3.820 126.680 122.820 0.067 0.000 2.444 241 A HA 0.337 4.657 4.320 -0.000 0.000 0.287 241 A C -0.623 176.969 177.584 0.013 0.000 1.195 241 A CA -0.316 51.735 52.037 0.022 0.000 0.858 241 A CB -0.752 18.266 19.000 0.031 0.000 1.117 241 A HN 0.636 nan 8.150 nan 0.000 0.521 242 F N 5.542 125.359 119.950 -0.222 0.000 2.529 242 F HA 0.435 4.962 4.527 -0.000 0.000 0.320 242 F C 0.426 176.077 175.800 -0.248 0.000 1.118 242 F CA -0.159 57.678 58.000 -0.272 0.000 0.915 242 F CB 1.187 39.925 39.000 -0.437 0.000 1.161 242 F HN 0.979 nan 8.300 nan 0.000 0.445 243 N N 4.975 123.280 118.700 -0.657 0.000 5.411 243 N HA -0.298 4.442 4.740 -0.000 0.000 0.369 243 N C 0.429 175.831 175.510 -0.179 0.000 1.223 243 N CA 0.520 53.350 53.050 -0.368 0.000 2.614 243 N CB -0.444 37.940 38.487 -0.172 0.000 0.550 243 N HN 0.887 nan 8.380 nan 0.000 0.736 244 N N 0.911 119.530 118.700 -0.135 0.000 2.320 244 N HA -0.295 4.445 4.740 -0.000 0.000 0.202 244 N C 1.020 176.496 175.510 -0.057 0.000 0.950 244 N CA 2.763 55.763 53.050 -0.084 0.000 0.944 244 N CB -0.619 37.830 38.487 -0.063 0.000 1.044 244 N HN 0.830 nan 8.380 nan 0.000 0.563 245 L N -0.339 120.859 121.223 -0.042 0.000 3.634 245 L HA -0.164 4.176 4.340 -0.000 0.000 0.423 245 L C -0.775 176.119 176.870 0.040 0.000 1.253 245 L CA 1.510 56.346 54.840 -0.007 0.000 0.885 245 L CB -2.422 39.606 42.059 -0.052 0.000 1.789 245 L HN 0.432 nan 8.230 nan 0.000 0.904 246 T N -0.653 113.846 114.554 -0.092 0.000 2.906 246 T HA 0.511 4.861 4.350 -0.000 0.000 0.302 246 T C 0.160 174.715 174.700 -0.241 0.000 1.002 246 T CA -0.626 61.286 62.100 -0.314 0.000 0.988 246 T CB 0.430 69.227 68.868 -0.119 0.000 0.972 246 T HN 0.040 nan 8.240 nan 0.000 0.447 247 F N 1.745 121.616 119.950 -0.132 0.000 2.084 247 F HA -0.023 4.505 4.527 -0.000 0.000 0.121 247 F C 1.000 176.807 175.800 0.012 0.000 1.059 247 F CA -0.001 57.973 58.000 -0.044 0.000 0.676 247 F CB -1.298 37.650 39.000 -0.087 0.000 0.559 247 F HN 0.697 nan 8.300 nan 0.000 0.758 248 A N 1.465 124.337 122.820 0.086 0.000 2.515 248 A HA 0.618 4.938 4.320 -0.000 0.000 0.298 248 A C 0.807 178.206 177.584 -0.308 0.000 1.059 248 A CA -0.740 51.267 52.037 -0.051 0.000 0.698 248 A CB 0.434 19.425 19.000 -0.015 0.000 1.289 248 A HN 1.064 nan 8.150 nan 0.000 0.404 249 C N 1.196 120.171 119.300 -0.543 0.000 2.170 249 C HA -0.381 4.079 4.460 -0.000 0.000 0.240 249 C C 2.054 176.911 174.990 -0.221 0.000 1.059 249 C CA 2.625 61.265 59.018 -0.631 0.000 1.810 249 C CB -1.732 25.918 27.740 -0.149 0.000 1.640 249 C HN 2.181 nan 8.230 nan 0.000 0.374 250 H N 1.569 120.611 119.070 -0.047 0.000 5.313 250 H HA -0.300 4.256 4.556 -0.000 0.000 0.082 250 H C 1.295 176.555 175.328 -0.113 0.000 0.544 250 H CA 2.868 58.918 56.048 0.004 0.000 1.119 250 H CB -1.495 28.317 29.762 0.084 0.000 0.611 250 H HN 1.279 nan 8.280 nan 0.000 0.638 251 S N -2.250 113.392 115.700 -0.096 0.000 4.112 251 S HA -0.331 4.139 4.470 -0.000 0.000 0.602 251 S C 1.645 176.074 174.600 -0.284 0.000 1.939 251 S CA 3.951 62.071 58.200 -0.133 0.000 4.230 251 S CB -1.850 61.330 63.200 -0.034 0.000 0.245 251 S HN 1.994 nan 8.310 nan 0.000 0.530 252 T N -0.841 113.580 114.554 -0.221 0.000 13.950 252 T HA -0.441 3.909 4.350 -0.000 0.000 0.419 252 T C 1.514 176.084 174.700 -0.216 0.000 1.441 252 T CA 2.594 64.543 62.100 -0.253 0.000 2.339 252 T CB -2.136 66.503 68.868 -0.382 0.000 2.770 252 T HN 1.736 nan 8.240 nan 0.000 0.374 253 C N 3.497 122.630 119.300 -0.279 0.000 2.436 253 C HA 0.361 4.821 4.460 -0.000 0.000 0.277 253 C C 3.545 178.408 174.990 -0.211 0.000 1.241 253 C CA 2.476 61.369 59.018 -0.208 0.000 1.721 253 C CB -1.985 25.642 27.740 -0.188 0.000 2.043 253 C HN 1.100 nan 8.230 nan 0.000 0.472 254 A N -0.151 122.478 122.820 -0.319 0.000 2.019 254 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 254 A C 2.273 179.693 177.584 -0.274 0.000 1.164 254 A CA 2.086 53.910 52.037 -0.355 0.000 0.644 254 A CB -0.754 17.833 19.000 -0.690 0.000 0.805 254 A HN 0.667 nan 8.150 nan 0.000 0.449 255 S N -0.076 115.504 115.700 -0.200 0.000 2.419 255 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 255 S C 1.149 175.745 174.600 -0.006 0.000 1.016 255 S CA 1.722 59.870 58.200 -0.087 0.000 0.974 255 S CB -0.254 62.926 63.200 -0.033 0.000 0.786 255 S HN 0.761 nan 8.310 nan 0.000 0.492 256 D N 0.092 120.481 120.400 -0.019 0.000 3.012 256 D HA 0.208 4.848 4.640 -0.000 0.000 0.284 256 D C 1.750 178.092 176.300 0.070 0.000 1.259 256 D CA 0.197 54.263 54.000 0.109 0.000 1.036 256 D CB -0.315 40.550 40.800 0.108 0.000 1.167 256 D HN 0.053 nan 8.370 nan 0.000 0.429 257 M N 1.610 121.209 119.600 -0.002 0.000 2.399 257 M HA -0.201 4.279 4.480 -0.000 0.000 0.263 257 M C 1.946 178.198 176.300 -0.080 0.000 1.067 257 M CA 2.265 57.550 55.300 -0.023 0.000 1.084 257 M CB -0.509 32.069 32.600 -0.036 0.000 1.252 257 M HN 0.072 nan 8.290 nan 0.000 0.454 258 A N -1.401 121.339 122.820 -0.135 0.000 1.940 258 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 258 A C 2.178 179.622 177.584 -0.234 0.000 1.176 258 A CA 2.136 54.078 52.037 -0.158 0.000 0.631 258 A CB -1.311 17.595 19.000 -0.158 0.000 0.814 258 A HN 0.835 nan 8.150 nan 0.000 0.446 259 H N -0.519 118.249 119.070 -0.502 0.000 2.256 259 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 259 H C 1.750 176.558 175.328 -0.867 0.000 1.071 259 H CA 2.009 57.587 56.048 -0.785 0.000 1.280 259 H CB -0.693 28.391 29.762 -1.129 0.000 1.370 259 H HN 0.502 nan 8.280 nan 0.000 0.490 260 F N 0.639 120.622 119.950 0.054 0.000 2.128 260 F HA -0.036 4.491 4.527 -0.000 0.000 0.295 260 F C 2.078 177.866 175.800 -0.020 0.000 1.100 260 F CA 1.066 59.054 58.000 -0.019 0.000 1.260 260 F CB -0.351 38.605 39.000 -0.073 0.000 1.009 260 F HN 0.147 nan 8.300 nan 0.000 0.476 261 D N -0.696 119.726 120.400 0.036 0.000 2.371 261 D HA -0.099 4.541 4.640 -0.000 0.000 0.234 261 D C 1.834 178.091 176.300 -0.072 0.000 1.049 261 D CA 0.266 54.260 54.000 -0.009 0.000 0.907 261 D CB -0.328 40.456 40.800 -0.026 0.000 0.891 261 D HN 0.260 nan 8.370 nan 0.000 0.531 262 C N -0.407 118.847 119.300 -0.076 0.000 2.429 262 C HA 0.043 4.503 4.460 -0.000 0.000 0.277 262 C C 2.234 177.192 174.990 -0.054 0.000 1.262 262 C CA 1.363 60.329 59.018 -0.086 0.000 1.733 262 C CB -0.891 26.777 27.740 -0.120 0.000 2.010 262 C HN 0.521 nan 8.230 nan 0.000 0.483 263 G N -2.924 105.865 108.800 -0.017 0.000 2.531 263 G HA2 0.183 4.143 3.960 -0.000 0.000 0.210 263 G HA3 0.183 4.143 3.960 -0.000 0.000 0.210 263 G C 0.850 175.792 174.900 0.071 0.000 1.547 263 G CA 0.952 46.072 45.100 0.033 0.000 0.740 263 G HN 0.541 nan 8.290 nan 0.000 0.611 264 Q N -0.547 119.309 119.800 0.094 0.000 1.901 264 Q HA -0.370 3.970 4.340 -0.000 0.000 0.222 264 Q C 1.994 178.060 176.000 0.111 0.000 2.805 264 Q CA 2.627 58.498 55.803 0.113 0.000 0.387 264 Q CB -1.035 27.773 28.738 0.116 0.000 0.556 264 Q HN 0.494 nan 8.270 nan 0.000 0.493 265 I N -0.878 119.775 120.570 0.139 0.000 3.062 265 I HA -0.184 3.986 4.170 -0.000 0.000 0.217 265 I C 2.234 178.438 176.117 0.145 0.000 1.045 265 I CA 0.983 62.374 61.300 0.151 0.000 1.415 265 I CB -0.543 37.587 38.000 0.215 0.000 1.269 265 I HN 0.227 nan 8.210 nan 0.000 0.414 266 V N 1.064 121.098 119.914 0.198 0.000 2.469 266 V HA -0.200 3.920 4.120 -0.000 0.000 0.251 266 V C 2.055 178.232 176.094 0.139 0.000 1.064 266 V CA 1.818 64.216 62.300 0.163 0.000 1.066 266 V CB -1.537 30.424 31.823 0.229 0.000 0.667 266 V HN 0.932 nan 8.190 nan 0.000 0.461 267 G N 0.128 109.012 108.800 0.139 0.000 2.480 267 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.246 267 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.246 267 G C 0.158 175.126 174.900 0.113 0.000 1.073 267 G CA 0.810 45.978 45.100 0.113 0.000 0.643 267 G HN 0.502 nan 8.290 nan 0.000 0.525 268 L N 0.561 121.858 121.223 0.123 0.000 2.334 268 L HA 0.754 5.094 4.340 -0.000 0.000 0.276 268 L C -0.833 176.122 176.870 0.141 0.000 1.014 268 L CA -0.921 53.992 54.840 0.122 0.000 0.815 268 L CB 2.041 44.165 42.059 0.108 0.000 1.268 268 L HN 0.105 nan 8.230 nan 0.000 0.428 269 D N 2.703 123.187 120.400 0.140 0.000 2.788 269 D HA 0.614 5.254 4.640 -0.000 0.000 0.247 269 D C -1.464 174.917 176.300 0.135 0.000 1.236 269 D CA -0.206 53.899 54.000 0.176 0.000 0.898 269 D CB 1.977 42.894 40.800 0.195 0.000 1.401 269 D HN 0.180 nan 8.370 nan 0.000 0.549 270 L N 2.737 124.054 121.223 0.155 0.000 2.341 270 L HA 0.516 4.856 4.340 -0.000 0.000 0.267 270 L C -0.792 176.109 176.870 0.053 0.000 1.009 270 L CA -0.661 54.226 54.840 0.077 0.000 0.819 270 L CB 2.285 44.392 42.059 0.079 0.000 1.323 270 L HN 0.438 nan 8.230 nan 0.000 0.425 271 H N 0.288 119.271 119.070 -0.146 0.000 2.589 271 H HA 0.511 5.067 4.556 -0.000 0.000 0.351 271 H C 0.105 175.441 175.328 0.013 0.000 1.074 271 H CA -0.538 55.459 56.048 -0.085 0.000 1.203 271 H CB 1.689 31.341 29.762 -0.182 0.000 1.558 271 H HN 0.313 nan 8.280 nan 0.000 0.522 272 V N 0.407 120.381 119.914 0.101 0.000 3.528 272 V HA 0.360 4.480 4.120 -0.000 0.000 0.294 272 V C 0.196 176.383 176.094 0.155 0.000 1.404 272 V CA -0.148 62.233 62.300 0.135 0.000 1.065 272 V CB 0.308 32.167 31.823 0.059 0.000 0.904 272 V HN 0.482 nan 8.190 nan 0.000 0.435 273 E N 3.021 123.312 120.200 0.152 0.000 2.283 273 E HA 0.491 4.841 4.350 -0.000 0.000 0.278 273 E C -2.359 174.165 176.600 -0.128 0.000 1.027 273 E CA -1.858 54.570 56.400 0.047 0.000 0.843 273 E CB 0.345 30.028 29.700 -0.029 0.000 1.062 273 E HN 0.335 nan 8.360 nan 0.000 0.401 274 P HA -0.043 nan 4.420 nan 0.000 0.254 274 P C -0.438 176.318 177.300 -0.906 0.000 1.186 274 P CA 0.388 62.643 63.100 -1.408 0.000 0.868 274 P CB 0.331 31.502 31.700 -0.882 0.000 0.856 275 S N 1.111 116.273 115.700 -0.897 0.000 6.019 275 S HA 0.006 4.476 4.470 -0.000 0.000 0.113 275 S C -0.000 174.636 174.600 0.060 0.000 1.136 275 S CA -0.459 57.599 58.200 -0.238 0.000 1.404 275 S CB -0.305 62.823 63.200 -0.119 0.000 2.048 275 S HN 0.306 nan 8.310 nan 0.000 0.602 276 D N 0.000 120.455 120.400 0.091 0.000 6.856 276 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 276 D CA 0.000 54.084 54.000 0.141 0.000 0.868 276 D CB 0.000 40.840 40.800 0.067 0.000 0.688 276 D HN 0.000 nan 8.370 nan 0.000 0.683