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_H 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 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.111 0.000 0.988 1 M CB 0.000 32.365 32.600 -0.391 0.000 1.302 2 P HA 0.300 nan 4.420 nan 0.000 0.293 2 P C -0.659 176.375 177.300 -0.444 0.000 1.300 2 P CA -0.604 62.398 63.100 -0.163 0.000 0.792 2 P CB 1.206 32.812 31.700 -0.156 0.000 0.925 3 L N 5.432 126.509 121.223 -0.243 0.000 2.540 3 L HA 0.059 4.399 4.340 -0.000 0.000 0.276 3 L C -0.080 176.541 176.870 -0.416 0.000 1.212 3 L CA 0.775 55.423 54.840 -0.321 0.000 0.893 3 L CB -0.766 41.216 42.059 -0.128 0.000 1.138 3 L HN 0.467 nan 8.230 nan 0.000 0.491 4 H N 4.333 123.269 119.070 -0.224 0.000 2.928 4 H HA 0.539 5.095 4.556 -0.000 0.000 0.371 4 H C -0.276 174.946 175.328 -0.178 0.000 1.186 4 H CA -1.159 54.804 56.048 -0.140 0.000 1.134 4 H CB 1.216 30.933 29.762 -0.074 0.000 1.824 4 H HN 0.580 nan 8.280 nan 0.000 0.554 5 M N 1.950 121.569 119.600 0.032 0.000 2.573 5 M HA -0.244 4.236 4.480 -0.000 0.000 0.184 5 M C -0.147 176.117 176.300 -0.060 0.000 0.953 5 M CA -0.006 55.281 55.300 -0.022 0.000 0.592 5 M CB -1.231 31.353 32.600 -0.027 0.000 1.151 5 M HN 0.554 nan 8.290 nan 0.000 0.850 6 I N 1.306 121.849 120.570 -0.044 0.000 2.099 6 I HA -0.179 3.991 4.170 -0.000 0.000 0.239 6 I C -0.331 175.712 176.117 -0.124 0.000 1.066 6 I CA 2.071 63.325 61.300 -0.076 0.000 1.324 6 I CB -1.386 36.596 38.000 -0.030 0.000 1.037 6 I HN 0.340 nan 8.210 nan 0.000 0.401 7 P HA -0.190 nan 4.420 nan 0.000 0.218 7 P C 1.439 178.518 177.300 -0.367 0.000 1.146 7 P CA 1.435 64.392 63.100 -0.237 0.000 0.813 7 P CB -0.040 31.561 31.700 -0.166 0.000 0.778 8 Q N -0.935 118.772 119.800 -0.154 0.000 2.033 8 Q HA -0.043 4.297 4.340 -0.000 0.000 0.196 8 Q C 2.184 178.177 176.000 -0.012 0.000 0.970 8 Q CA 1.075 56.872 55.803 -0.011 0.000 0.828 8 Q CB -1.467 27.303 28.738 0.052 0.000 0.895 8 Q HN 0.051 nan 8.270 nan 0.000 0.440 9 V N 1.212 121.075 119.914 -0.084 0.000 2.594 9 V HA -0.257 3.863 4.120 -0.000 0.000 0.253 9 V C 2.140 178.159 176.094 -0.124 0.000 1.069 9 V CA 1.612 63.848 62.300 -0.106 0.000 1.082 9 V CB -1.240 30.466 31.823 -0.196 0.000 0.680 9 V HN 0.404 nan 8.190 nan 0.000 0.469 10 A N -0.844 121.855 122.820 -0.201 0.000 1.902 10 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 10 A C 2.120 179.574 177.584 -0.216 0.000 1.181 10 A CA 1.863 53.707 52.037 -0.321 0.000 0.623 10 A CB -0.771 17.959 19.000 -0.450 0.000 0.818 10 A HN 0.593 nan 8.150 nan 0.000 0.443 11 H N -0.043 118.939 119.070 -0.147 0.000 2.289 11 H HA -0.168 4.388 4.556 -0.000 0.000 0.294 11 H C 2.548 177.809 175.328 -0.112 0.000 1.095 11 H CA 1.640 57.605 56.048 -0.138 0.000 1.256 11 H CB -0.784 28.920 29.762 -0.097 0.000 1.359 11 H HN 0.493 nan 8.280 nan 0.000 0.487 12 A N 0.848 123.711 122.820 0.071 0.000 1.902 12 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 12 A C 2.663 180.258 177.584 0.018 0.000 1.181 12 A CA 1.642 53.700 52.037 0.035 0.000 0.623 12 A CB -0.736 18.284 19.000 0.034 0.000 0.818 12 A HN 0.431 nan 8.150 nan 0.000 0.443 13 M N -0.545 119.050 119.600 -0.009 0.000 2.110 13 M HA -0.184 4.296 4.480 -0.000 0.000 0.257 13 M C 2.074 178.381 176.300 0.012 0.000 1.071 13 M CA 2.450 57.748 55.300 -0.003 0.000 1.096 13 M CB -0.337 32.232 32.600 -0.052 0.000 1.300 13 M HN 0.237 nan 8.290 nan 0.000 0.411 14 V N 0.287 120.197 119.914 -0.008 0.000 2.594 14 V HA -0.255 3.865 4.120 -0.000 0.000 0.253 14 V C 2.394 178.482 176.094 -0.011 0.000 1.069 14 V CA 2.033 64.338 62.300 0.008 0.000 1.082 14 V CB -0.674 31.158 31.823 0.016 0.000 0.680 14 V HN 0.546 nan 8.190 nan 0.000 0.469 15 R N 0.773 121.263 120.500 -0.018 0.000 2.115 15 R HA -0.023 4.317 4.340 -0.000 0.000 0.230 15 R C 2.102 178.395 176.300 -0.012 0.000 1.111 15 R CA 1.853 57.939 56.100 -0.024 0.000 0.976 15 R CB -0.865 29.424 30.300 -0.020 0.000 0.870 15 R HN 0.495 nan 8.270 nan 0.000 0.445 16 A N 0.118 122.943 122.820 0.008 0.000 1.933 16 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 16 A C 2.338 179.922 177.584 -0.000 0.000 1.175 16 A CA 1.636 53.681 52.037 0.014 0.000 0.628 16 A CB -0.946 18.081 19.000 0.045 0.000 0.814 16 A HN 0.457 nan 8.150 nan 0.000 0.444 17 A N -0.063 122.761 122.820 0.006 0.000 1.877 17 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 17 A C 2.487 180.056 177.584 -0.025 0.000 1.186 17 A CA 2.062 54.099 52.037 0.000 0.000 0.620 17 A CB -1.005 18.007 19.000 0.019 0.000 0.822 17 A HN 1.077 nan 8.150 nan 0.000 0.443 18 A N -0.743 122.057 122.820 -0.033 0.000 2.015 18 A HA 0.336 4.656 4.320 -0.000 0.000 0.219 18 A C 1.867 179.413 177.584 -0.063 0.000 1.163 18 A CA 1.556 53.562 52.037 -0.052 0.000 0.646 18 A CB -0.525 18.441 19.000 -0.057 0.000 0.806 18 A HN 1.158 nan 8.150 nan 0.000 0.448 19 A N -1.597 121.185 122.820 -0.065 0.000 2.842 19 A HA 0.489 4.809 4.320 -0.000 0.000 0.298 19 A C 1.667 179.188 177.584 -0.104 0.000 1.293 19 A CA 0.842 52.826 52.037 -0.089 0.000 0.959 19 A CB -1.170 17.767 19.000 -0.105 0.000 1.119 19 A HN 1.708 nan 8.150 nan 0.000 0.564 20 G N 0.526 109.284 108.800 -0.070 0.000 3.246 20 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.227 20 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.227 20 G C 0.736 175.607 174.900 -0.048 0.000 1.291 20 G CA 0.460 45.526 45.100 -0.057 0.000 0.900 20 G HN 0.530 nan 8.290 nan 0.000 0.538 21 R N 0.781 121.238 120.500 -0.072 0.000 2.488 21 R HA 0.332 4.672 4.340 -0.000 0.000 0.306 21 R C -0.382 175.930 176.300 0.020 0.000 1.271 21 R CA 0.088 56.172 56.100 -0.028 0.000 1.022 21 R CB -0.200 30.062 30.300 -0.065 0.000 1.054 21 R HN 0.509 nan 8.270 nan 0.000 0.500 22 L N 2.210 123.451 121.223 0.030 0.000 2.372 22 L HA 0.250 4.590 4.340 -0.000 0.000 0.274 22 L C 0.097 177.006 176.870 0.066 0.000 0.988 22 L CA -0.268 54.604 54.840 0.053 0.000 0.833 22 L CB 1.950 44.035 42.059 0.042 0.000 1.236 22 L HN 0.459 nan 8.230 nan 0.000 0.410 23 T N 2.658 117.271 114.554 0.099 0.000 3.416 23 T HA 0.122 4.472 4.350 -0.000 0.000 0.247 23 T C 0.379 175.149 174.700 0.115 0.000 0.973 23 T CA -0.181 61.991 62.100 0.121 0.000 1.166 23 T CB -0.541 68.429 68.868 0.170 0.000 1.040 23 T HN 0.424 nan 8.240 nan 0.000 0.746 24 L N 4.283 125.536 121.223 0.051 0.000 2.648 24 L HA 0.360 4.700 4.340 -0.000 0.000 0.238 24 L C -0.575 176.262 176.870 -0.056 0.000 1.316 24 L CA -0.798 54.055 54.840 0.022 0.000 1.241 24 L CB -0.974 41.084 42.059 -0.003 0.000 1.499 24 L HN 0.705 nan 8.230 nan 0.000 0.411 25 Y N 0.718 120.920 120.300 -0.165 0.000 2.434 25 Y HA 0.300 4.850 4.550 -0.000 0.000 0.341 25 Y C 0.806 176.422 175.900 -0.474 0.000 0.965 25 Y CA -0.397 57.428 58.100 -0.459 0.000 1.205 25 Y CB 0.883 38.783 38.460 -0.934 0.000 1.121 25 Y HN 0.306 nan 8.280 nan 0.000 0.507 26 T N 5.274 119.783 114.554 -0.075 0.000 2.874 26 T HA 0.145 4.495 4.350 -0.000 0.000 0.281 26 T C 1.321 176.182 174.700 0.269 0.000 0.994 26 T CA -0.820 61.364 62.100 0.140 0.000 1.015 26 T CB 0.579 69.481 68.868 0.058 0.000 1.028 26 T HN 0.872 nan 8.240 nan 0.000 0.523 27 R N 1.907 122.658 120.500 0.419 0.000 2.290 27 R HA -0.236 4.104 4.340 -0.000 0.000 0.232 27 R C 1.964 178.557 176.300 0.488 0.000 1.110 27 R CA 3.112 59.498 56.100 0.477 0.000 0.871 27 R CB -2.529 27.984 30.300 0.354 0.000 0.964 27 R HN 0.776 nan 8.270 nan 0.000 0.410 28 T N -2.782 111.980 114.554 0.348 0.000 3.044 28 T HA 0.140 4.490 4.350 -0.000 0.000 0.255 28 T C 1.239 176.130 174.700 0.318 0.000 1.073 28 T CA 0.079 62.376 62.100 0.330 0.000 1.125 28 T CB 0.143 69.126 68.868 0.192 0.000 0.908 28 T HN 0.321 nan 8.240 nan 0.000 0.480 29 R N 1.279 121.831 120.500 0.087 0.000 2.255 29 R HA 0.361 4.701 4.340 -0.000 0.000 0.326 29 R C 0.689 176.485 176.300 -0.840 0.000 0.986 29 R CA -0.096 55.867 56.100 -0.229 0.000 0.847 29 R CB 0.825 31.040 30.300 -0.143 0.000 1.111 29 R HN 0.157 nan 8.270 nan 0.000 0.452 30 T N 1.782 115.668 114.554 -1.113 0.000 2.803 30 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 30 T C 0.185 174.384 174.700 -0.835 0.000 1.052 30 T CA 1.373 62.525 62.100 -1.580 0.000 1.136 30 T CB -0.061 68.426 68.868 -0.635 0.000 0.864 30 T HN 0.468 nan 8.240 nan 0.000 0.467 31 E N 0.054 119.970 120.200 -0.473 0.000 2.248 31 E HA 0.359 4.709 4.350 -0.000 0.000 0.267 31 E C -0.832 175.637 176.600 -0.219 0.000 0.877 31 E CA -0.275 55.958 56.400 -0.278 0.000 0.759 31 E CB 1.465 31.056 29.700 -0.181 0.000 1.182 31 E HN -0.185 nan 8.360 nan 0.000 0.418 32 T N 2.937 117.401 114.554 -0.151 0.000 4.280 32 T HA 0.002 4.352 4.350 -0.000 0.000 0.245 32 T C 1.308 175.933 174.700 -0.126 0.000 1.100 32 T CA 0.741 62.782 62.100 -0.098 0.000 1.137 32 T CB -0.706 68.150 68.868 -0.020 0.000 1.296 32 T HN 0.641 nan 8.240 nan 0.000 0.998 33 T N 0.982 115.454 114.554 -0.138 0.000 2.639 33 T HA -0.106 4.244 4.350 -0.000 0.000 0.261 33 T C 0.975 175.571 174.700 -0.172 0.000 1.053 33 T CA 0.560 62.572 62.100 -0.146 0.000 1.158 33 T CB -0.530 68.266 68.868 -0.120 0.000 0.863 33 T HN 0.647 nan 8.240 nan 0.000 0.413 34 N N 0.162 118.782 118.700 -0.133 0.000 2.467 34 N HA 0.153 4.893 4.740 -0.000 0.000 0.262 34 N C -0.247 175.219 175.510 -0.075 0.000 1.234 34 N CA -0.785 52.196 53.050 -0.115 0.000 0.952 34 N CB 0.023 38.467 38.487 -0.071 0.000 1.158 34 N HN 0.010 nan 8.380 nan 0.000 0.463 35 F N 0.143 120.010 119.950 -0.139 0.000 2.712 35 F HA 0.069 4.596 4.527 0.000 0.000 0.297 35 F C 0.408 176.030 175.800 -0.297 0.000 1.278 35 F CA -0.711 57.182 58.000 -0.177 0.000 1.441 35 F CB -1.572 37.343 39.000 -0.143 0.000 1.063 35 F HN 0.628 nan 8.300 nan 0.000 0.511 36 D N 0.909 121.265 120.400 -0.074 0.000 2.558 36 D HA 0.001 4.641 4.640 -0.000 0.000 0.221 36 D C 0.069 176.182 176.300 -0.312 0.000 1.143 36 D CA -0.267 53.509 54.000 -0.372 0.000 1.010 36 D CB -0.747 39.934 40.800 -0.198 0.000 1.068 36 D HN 0.293 nan 8.370 nan 0.000 0.511 37 H N 1.012 119.925 119.070 -0.260 0.000 2.914 37 H HA -0.070 4.486 4.556 -0.000 0.000 0.233 37 H C 0.124 175.173 175.328 -0.466 0.000 0.714 37 H CA -0.022 55.796 56.048 -0.383 0.000 1.497 37 H CB -1.429 27.971 29.762 -0.603 0.000 1.288 37 H HN 0.332 nan 8.280 nan 0.000 0.464 38 A N 2.584 125.426 122.820 0.035 0.000 2.492 38 A HA 0.129 4.449 4.320 -0.000 0.000 0.236 38 A C 1.396 179.199 177.584 0.366 0.000 1.078 38 A CA 0.471 52.592 52.037 0.139 0.000 0.773 38 A CB 0.102 19.186 19.000 0.140 0.000 1.023 38 A HN 0.972 nan 8.150 nan 0.000 0.504 39 E N -0.873 119.595 120.200 0.446 0.000 2.367 39 E HA 0.115 4.465 4.350 -0.000 0.000 0.204 39 E C -0.666 176.215 176.600 0.467 0.000 0.840 39 E CA 0.191 56.900 56.400 0.515 0.000 1.051 39 E CB 0.332 30.398 29.700 0.611 0.000 1.051 39 E HN 0.786 nan 8.360 nan 0.000 0.509 40 Y N -0.729 119.681 120.300 0.183 0.000 2.681 40 Y HA 0.597 5.147 4.550 -0.000 0.000 0.347 40 Y C -1.249 174.743 175.900 0.152 0.000 1.029 40 Y CA -1.341 56.833 58.100 0.123 0.000 1.279 40 Y CB 0.739 39.225 38.460 0.044 0.000 1.096 40 Y HN -0.326 nan 8.280 nan 0.000 0.580 41 V N 3.016 123.099 119.914 0.283 0.000 2.304 41 V HA 0.129 4.249 4.120 -0.000 0.000 0.269 41 V C 0.668 176.868 176.094 0.177 0.000 1.036 41 V CA -0.470 61.954 62.300 0.206 0.000 0.840 41 V CB 1.005 32.927 31.823 0.165 0.000 1.036 41 V HN 0.863 nan 8.190 nan 0.000 0.466 42 T N 0.993 115.649 114.554 0.170 0.000 3.333 42 T HA -0.051 4.299 4.350 -0.000 0.000 0.240 42 T C 0.292 175.069 174.700 0.127 0.000 0.961 42 T CA -0.198 61.983 62.100 0.133 0.000 1.215 42 T CB -0.703 68.237 68.868 0.120 0.000 1.031 42 T HN 0.650 nan 8.240 nan 0.000 0.709 43 C N 4.910 124.298 119.300 0.146 0.000 2.400 43 C HA 0.632 5.092 4.460 -0.000 0.000 0.457 43 C C 1.628 176.712 174.990 0.157 0.000 1.020 43 C CA 0.137 59.239 59.018 0.140 0.000 1.258 43 C CB -2.497 25.322 27.740 0.133 0.000 1.532 43 C HN 1.295 nan 8.230 nan 0.000 0.537 44 G N 5.968 114.840 108.800 0.120 0.000 2.352 44 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.283 44 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.283 44 G C 0.865 175.831 174.900 0.110 0.000 0.946 44 G CA 0.731 45.896 45.100 0.109 0.000 1.317 44 G HN 0.979 nan 8.290 nan 0.000 0.478 45 R N -1.762 118.776 120.500 0.062 0.000 3.872 45 R HA -0.256 4.084 4.340 -0.000 0.000 0.377 45 R C 0.727 176.982 176.300 -0.074 0.000 0.628 45 R CA 2.127 58.223 56.100 -0.007 0.000 1.612 45 R CB -1.571 28.701 30.300 -0.046 0.000 2.008 45 R HN 0.698 nan 8.270 nan 0.000 0.414 46 Y N 3.115 123.425 120.300 0.017 0.000 2.683 46 Y HA -0.012 4.538 4.550 -0.000 0.000 0.355 46 Y C 0.708 176.621 175.900 0.022 0.000 1.199 46 Y CA 1.146 59.252 58.100 0.009 0.000 1.654 46 Y CB 0.267 38.730 38.460 0.005 0.000 1.361 46 Y HN 0.050 nan 8.280 nan 0.000 0.493 47 T N 2.669 117.232 114.554 0.016 0.000 3.333 47 T HA 0.134 4.484 4.350 -0.000 0.000 0.240 47 T C 0.389 175.160 174.700 0.118 0.000 0.961 47 T CA -0.413 61.729 62.100 0.070 0.000 1.215 47 T CB -1.025 67.841 68.868 -0.002 0.000 1.031 47 T HN 0.387 nan 8.240 nan 0.000 0.709 48 I N 2.344 123.009 120.570 0.157 0.000 2.752 48 I HA 0.034 4.204 4.170 -0.000 0.000 0.289 48 I C 0.930 177.144 176.117 0.162 0.000 1.197 48 I CA -0.105 61.283 61.300 0.146 0.000 1.432 48 I CB 0.245 38.324 38.000 0.132 0.000 1.359 48 I HN 0.684 nan 8.210 nan 0.000 0.571 49 C N 6.841 126.216 119.300 0.125 0.000 2.386 49 C HA 0.574 5.034 4.460 -0.000 0.000 0.318 49 C C 1.361 176.418 174.990 0.112 0.000 1.128 49 C CA -0.528 58.577 59.018 0.145 0.000 1.438 49 C CB -0.072 27.702 27.740 0.056 0.000 1.987 49 C HN 0.956 nan 8.230 nan 0.000 0.426 50 A N 3.791 126.717 122.820 0.178 0.000 1.972 50 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 50 A C 1.622 179.276 177.584 0.116 0.000 1.169 50 A CA 1.427 53.538 52.037 0.124 0.000 0.635 50 A CB -0.628 18.445 19.000 0.122 0.000 0.810 50 A HN 0.884 nan 8.150 nan 0.000 0.446 51 F N 0.078 120.018 119.950 -0.017 0.000 2.101 51 F HA -0.385 4.142 4.527 -0.000 0.000 0.298 51 F C 2.321 177.873 175.800 -0.412 0.000 1.076 51 F CA 1.873 59.789 58.000 -0.141 0.000 1.248 51 F CB -0.581 38.266 39.000 -0.254 0.000 0.999 51 F HN 0.527 nan 8.300 nan 0.000 0.488 52 C N -3.042 115.979 119.300 -0.466 0.000 3.525 52 C HA 0.583 5.043 4.460 -0.000 0.000 0.289 52 C C 1.506 175.900 174.990 -0.994 0.000 1.496 52 C CA -0.864 57.367 59.018 -1.310 0.000 1.804 52 C CB -0.711 26.326 27.740 -1.171 0.000 2.708 52 C HN 0.578 nan 8.230 nan 0.000 0.642 53 L N 0.766 121.755 121.223 -0.390 0.000 5.459 53 L HA -0.314 4.026 4.340 -0.000 0.000 0.434 53 L C 1.667 178.544 176.870 0.012 0.000 0.928 53 L CA 1.927 56.738 54.840 -0.049 0.000 1.385 53 L CB -2.496 39.623 42.059 0.100 0.000 1.435 53 L HN 0.616 nan 8.230 nan 0.000 0.641 54 T N -1.019 113.443 114.554 -0.152 0.000 4.842 54 T HA 0.314 4.664 4.350 -0.000 0.000 0.411 54 T C 0.566 175.242 174.700 -0.040 0.000 1.089 54 T CA 0.542 62.594 62.100 -0.080 0.000 0.931 54 T CB 0.167 68.984 68.868 -0.085 0.000 1.582 54 T HN 0.510 nan 8.240 nan 0.000 0.470 55 T N -1.975 112.564 114.554 -0.025 0.000 2.903 55 T HA 0.623 4.973 4.350 -0.000 0.000 0.299 55 T C 0.647 175.332 174.700 -0.025 0.000 1.093 55 T CA -0.741 61.372 62.100 0.021 0.000 1.002 55 T CB 1.511 70.446 68.868 0.110 0.000 1.127 55 T HN 0.511 nan 8.240 nan 0.000 0.488 56 L N -0.839 120.371 121.223 -0.022 0.000 3.449 56 L HA -0.282 4.058 4.340 -0.000 0.000 0.077 56 L C 1.120 177.914 176.870 -0.127 0.000 4.433 56 L CA 1.942 56.743 54.840 -0.065 0.000 0.491 56 L CB -1.772 40.234 42.059 -0.089 0.000 3.547 56 L HN 1.138 nan 8.230 nan 0.000 0.760 57 A N 0.526 123.259 122.820 -0.145 0.000 2.324 57 A HA 0.704 5.024 4.320 -0.000 0.000 0.330 57 A C -2.335 175.093 177.584 -0.260 0.000 1.165 57 A CA -1.238 50.669 52.037 -0.216 0.000 0.813 57 A CB 0.779 19.698 19.000 -0.135 0.000 1.197 57 A HN 0.161 nan 8.150 nan 0.000 0.484 58 P HA 0.066 nan 4.420 nan 0.000 0.269 58 P C 0.182 177.433 177.300 -0.083 0.000 1.209 58 P CA 0.346 63.260 63.100 -0.310 0.000 0.776 58 P CB 0.230 31.661 31.700 -0.448 0.000 0.876 59 H N 0.839 119.860 119.070 -0.082 0.000 2.353 59 H HA 0.050 4.606 4.556 -0.000 0.000 0.300 59 H C 0.964 176.309 175.328 0.028 0.000 1.090 59 H CA 0.952 56.998 56.048 -0.002 0.000 1.327 59 H CB 0.216 30.034 29.762 0.092 0.000 1.383 59 H HN 0.547 nan 8.280 nan 0.000 0.508 60 A N -0.100 122.829 122.820 0.182 0.000 2.552 60 A HA 0.325 4.645 4.320 -0.000 0.000 0.288 60 A C -0.464 177.166 177.584 0.077 0.000 1.193 60 A CA -0.778 51.323 52.037 0.106 0.000 0.713 60 A CB 0.808 19.876 19.000 0.113 0.000 1.305 60 A HN 0.207 nan 8.150 nan 0.000 0.424 61 N N -0.563 118.172 118.700 0.059 0.000 2.421 61 N HA 0.216 4.956 4.740 -0.000 0.000 0.201 61 N C -0.534 175.028 175.510 0.087 0.000 1.198 61 N CA 0.259 53.347 53.050 0.063 0.000 0.838 61 N CB 0.250 38.761 38.487 0.040 0.000 1.011 61 N HN 0.308 nan 8.380 nan 0.000 0.463 62 V N 0.821 120.798 119.914 0.105 0.000 2.184 62 V HA 0.162 4.282 4.120 -0.000 0.000 0.262 62 V C 1.002 177.179 176.094 0.138 0.000 1.209 62 V CA -0.423 61.936 62.300 0.100 0.000 1.070 62 V CB 0.678 32.547 31.823 0.077 0.000 1.244 62 V HN 0.024 nan 8.190 nan 0.000 0.477 63 K N 1.943 122.435 120.400 0.154 0.000 2.286 63 K HA -0.176 4.144 4.320 -0.000 0.000 0.203 63 K C 2.251 178.934 176.600 0.138 0.000 1.045 63 K CA 1.801 58.218 56.287 0.217 0.000 0.935 63 K CB -0.498 32.140 32.500 0.230 0.000 0.737 63 K HN 0.885 nan 8.250 nan 0.000 0.460 64 T N -0.689 113.910 114.554 0.074 0.000 2.674 64 T HA -0.179 4.171 4.350 -0.000 0.000 0.265 64 T C 1.922 176.626 174.700 0.007 0.000 1.039 64 T CA 1.496 63.610 62.100 0.022 0.000 1.150 64 T CB -0.663 68.210 68.868 0.010 0.000 0.864 64 T HN 0.368 nan 8.240 nan 0.000 0.427 65 I N -0.026 120.562 120.570 0.030 0.000 2.394 65 I HA -0.030 4.140 4.170 -0.000 0.000 0.251 65 I C 2.633 178.794 176.117 0.074 0.000 1.136 65 I CA 1.214 62.506 61.300 -0.013 0.000 1.425 65 I CB -0.699 37.276 38.000 -0.042 0.000 1.079 65 I HN 0.067 nan 8.210 nan 0.000 0.425 66 Q N 1.532 121.492 119.800 0.267 0.000 2.084 66 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 66 Q C 1.949 178.193 176.000 0.406 0.000 0.978 66 Q CA 2.045 58.127 55.803 0.464 0.000 0.844 66 Q CB -0.371 28.646 28.738 0.466 0.000 0.898 66 Q HN 0.574 nan 8.270 nan 0.000 0.426 67 D N -0.842 119.653 120.400 0.157 0.000 2.144 67 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 67 D C 1.799 177.912 176.300 -0.312 0.000 0.984 67 D CA 0.996 54.856 54.000 -0.234 0.000 0.834 67 D CB 0.004 40.598 40.800 -0.343 0.000 0.955 67 D HN 0.124 nan 8.370 nan 0.000 0.465 68 S N -0.031 115.563 115.700 -0.178 0.000 2.370 68 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 68 S C 1.743 176.228 174.600 -0.191 0.000 1.033 68 S CA 0.784 58.855 58.200 -0.215 0.000 1.011 68 S CB -0.342 62.751 63.200 -0.177 0.000 0.852 68 S HN 0.402 nan 8.310 nan 0.000 0.457 69 H N 1.342 120.334 119.070 -0.131 0.000 2.321 69 H HA -0.159 4.397 4.556 -0.000 0.000 0.295 69 H C 2.452 177.655 175.328 -0.208 0.000 1.102 69 H CA 1.601 57.579 56.048 -0.116 0.000 1.266 69 H CB -0.703 29.039 29.762 -0.033 0.000 1.363 69 H HN 0.452 nan 8.280 nan 0.000 0.492 70 A N 0.969 123.691 122.820 -0.164 0.000 1.834 70 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 70 A C 2.918 179.954 177.584 -0.912 0.000 1.203 70 A CA 1.772 53.541 52.037 -0.447 0.000 0.621 70 A CB -1.334 17.314 19.000 -0.587 0.000 0.841 70 A HN 0.574 nan 8.150 nan 0.000 0.446 71 C N -0.208 118.163 119.300 -1.547 0.000 2.393 71 C HA -0.201 4.259 4.460 -0.000 0.000 0.275 71 C C 3.161 178.015 174.990 -0.226 0.000 1.170 71 C CA 1.429 59.881 59.018 -0.944 0.000 1.827 71 C CB -1.835 25.587 27.740 -0.529 0.000 2.131 71 C HN 0.642 nan 8.230 nan 0.000 0.474 72 S N 0.696 116.265 115.700 -0.219 0.000 2.365 72 S HA -0.221 4.249 4.470 -0.000 0.000 0.225 72 S C 1.570 176.106 174.600 -0.107 0.000 1.039 72 S CA 1.848 59.971 58.200 -0.128 0.000 1.033 72 S CB -0.420 62.704 63.200 -0.127 0.000 0.887 72 S HN 0.872 nan 8.310 nan 0.000 0.447 73 R N 1.374 121.794 120.500 -0.133 0.000 2.547 73 R HA 0.274 4.614 4.340 -0.000 0.000 0.258 73 R C 1.424 177.817 176.300 0.156 0.000 1.115 73 R CA 0.064 56.124 56.100 -0.066 0.000 1.152 73 R CB -0.200 29.994 30.300 -0.177 0.000 1.221 73 R HN 0.176 nan 8.270 nan 0.000 0.539 74 Q N 1.966 121.928 119.800 0.269 0.000 2.173 74 Q HA -0.101 4.239 4.340 -0.000 0.000 0.208 74 Q C -0.771 175.270 176.000 0.070 0.000 0.989 74 Q CA 1.990 57.943 55.803 0.250 0.000 0.872 74 Q CB -0.785 28.118 28.738 0.275 0.000 0.909 74 Q HN 0.320 nan 8.270 nan 0.000 0.420 75 P HA -0.142 nan 4.420 nan 0.000 0.216 75 P C 0.704 178.015 177.300 0.018 0.000 1.150 75 P CA 1.312 64.421 63.100 0.015 0.000 0.837 75 P CB -0.114 31.591 31.700 0.009 0.000 0.786 76 N N -0.425 118.301 118.700 0.043 0.000 2.135 76 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 76 N C 1.783 177.312 175.510 0.033 0.000 1.027 76 N CA 1.125 54.212 53.050 0.062 0.000 0.849 76 N CB -0.253 38.310 38.487 0.127 0.000 1.002 76 N HN 0.131 nan 8.380 nan 0.000 0.425 77 E N 0.442 120.659 120.200 0.028 0.000 2.033 77 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 77 E C 1.867 178.425 176.600 -0.071 0.000 1.011 77 E CA 1.589 57.966 56.400 -0.038 0.000 0.815 77 E CB -0.206 29.421 29.700 -0.122 0.000 0.755 77 E HN 0.376 nan 8.360 nan 0.000 0.451 78 A N 1.425 124.200 122.820 -0.075 0.000 1.917 78 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 78 A C 2.305 179.865 177.584 -0.041 0.000 1.182 78 A CA 1.986 53.985 52.037 -0.064 0.000 0.633 78 A CB -1.118 17.848 19.000 -0.056 0.000 0.819 78 A HN 0.604 nan 8.150 nan 0.000 0.448 79 I N -3.177 117.372 120.570 -0.034 0.000 2.226 79 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 79 I C 2.373 178.466 176.117 -0.039 0.000 1.100 79 I CA 1.980 63.255 61.300 -0.042 0.000 1.374 79 I CB -0.490 37.485 38.000 -0.042 0.000 1.057 79 I HN 0.218 nan 8.210 nan 0.000 0.413 80 R N 2.050 122.534 120.500 -0.027 0.000 2.080 80 R HA -0.135 4.205 4.340 -0.000 0.000 0.236 80 R C 2.227 178.511 176.300 -0.027 0.000 1.137 80 R CA 2.592 58.678 56.100 -0.024 0.000 0.943 80 R CB -1.024 29.269 30.300 -0.012 0.000 0.846 80 R HN 0.528 nan 8.270 nan 0.000 0.431 81 S N 1.592 117.272 115.700 -0.034 0.000 2.370 81 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 81 S C 1.913 176.510 174.600 -0.005 0.000 1.033 81 S CA 1.254 59.436 58.200 -0.030 0.000 1.011 81 S CB -0.408 62.762 63.200 -0.050 0.000 0.852 81 S HN 0.308 nan 8.310 nan 0.000 0.457 82 L N 1.926 123.151 121.223 0.002 0.000 2.017 82 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 82 L C 2.209 179.119 176.870 0.067 0.000 1.073 82 L CA 1.567 56.434 54.840 0.046 0.000 0.745 82 L CB -0.605 41.475 42.059 0.035 0.000 0.894 82 L HN 0.135 nan 8.230 nan 0.000 0.432 83 V N -0.236 119.682 119.914 0.006 0.000 2.358 83 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 83 V C 2.588 178.694 176.094 0.021 0.000 1.047 83 V CA 1.612 63.911 62.300 -0.001 0.000 1.035 83 V CB -0.699 31.093 31.823 -0.052 0.000 0.658 83 V HN 0.452 nan 8.190 nan 0.000 0.452 84 E N 0.361 120.564 120.200 0.005 0.000 2.021 84 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 84 E C 2.322 178.939 176.600 0.028 0.000 1.015 84 E CA 1.854 58.256 56.400 0.004 0.000 0.824 84 E CB -0.735 28.961 29.700 -0.008 0.000 0.762 84 E HN 0.446 nan 8.360 nan 0.000 0.454 85 V N 1.705 121.644 119.914 0.042 0.000 2.223 85 V HA -0.364 3.756 4.120 -0.000 0.000 0.253 85 V C 2.489 178.642 176.094 0.098 0.000 1.061 85 V CA 2.550 64.888 62.300 0.064 0.000 1.035 85 V CB -1.018 30.853 31.823 0.080 0.000 0.653 85 V HN 0.221 nan 8.190 nan 0.000 0.454 86 S N -0.385 115.419 115.700 0.173 0.000 2.402 86 S HA -0.172 4.298 4.470 -0.000 0.000 0.233 86 S C 1.088 175.771 174.600 0.138 0.000 1.030 86 S CA 1.539 59.884 58.200 0.241 0.000 1.003 86 S CB -0.367 63.096 63.200 0.439 0.000 0.813 86 S HN 0.689 nan 8.310 nan 0.000 0.477 87 D N 0.373 120.828 120.400 0.091 0.000 2.894 87 D HA 0.343 4.983 4.640 -0.000 0.000 0.248 87 D C 0.683 176.999 176.300 0.026 0.000 1.291 87 D CA 0.118 54.148 54.000 0.050 0.000 0.840 87 D CB 0.473 41.294 40.800 0.035 0.000 1.044 87 D HN 0.363 nan 8.370 nan 0.000 0.484 88 K N -0.689 119.727 120.400 0.027 0.000 2.954 88 K HA 0.344 4.664 4.320 -0.000 0.000 0.181 88 K C -0.347 176.255 176.600 0.003 0.000 2.022 88 K CA -0.040 56.255 56.287 0.013 0.000 1.440 88 K CB 1.177 33.684 32.500 0.012 0.000 2.298 88 K HN 0.021 nan 8.250 nan 0.000 0.597 89 A N 1.615 124.439 122.820 0.006 0.000 2.560 89 A HA 0.549 4.869 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 -0.631 51.395 52.037 -0.019 0.000 0.767 89 A CB 1.441 20.426 19.000 -0.024 0.000 1.288 89 A HN 0.147 nan 8.150 nan 0.000 0.396 90 Q N -0.377 119.378 119.800 -0.075 0.000 2.782 90 Q HA 0.656 4.996 4.340 -0.000 0.000 0.308 90 Q C -0.277 175.537 176.000 -0.310 0.000 0.883 90 Q CA -0.237 55.477 55.803 -0.149 0.000 0.755 90 Q CB -0.191 28.515 28.738 -0.054 0.000 1.454 90 Q HN 1.699 nan 8.270 nan 0.000 0.452 91 T N -0.529 113.704 114.554 -0.534 0.000 2.419 91 T HA 0.240 4.590 4.350 -0.000 0.000 0.229 91 T C 0.618 174.949 174.700 -0.616 0.000 1.095 91 T CA 0.151 61.921 62.100 -0.549 0.000 1.402 91 T CB -1.117 67.337 68.868 -0.690 0.000 1.078 91 T HN 1.013 nan 8.240 nan 0.000 0.485 92 A N 4.217 126.696 122.820 -0.568 0.000 2.520 92 A HA 0.341 4.661 4.320 -0.000 0.000 0.235 92 A C 0.911 178.132 177.584 -0.604 0.000 1.065 92 A CA -0.662 51.074 52.037 -0.503 0.000 0.764 92 A CB -0.043 18.760 19.000 -0.328 0.000 1.002 92 A HN 1.191 nan 8.150 nan 0.000 0.502 93 L N 3.713 124.731 121.223 -0.342 0.000 2.583 93 L HA 0.167 4.507 4.340 -0.000 0.000 0.280 93 L C -0.186 176.572 176.870 -0.186 0.000 1.261 93 L CA 0.488 55.189 54.840 -0.231 0.000 1.164 93 L CB -0.661 41.298 42.059 -0.165 0.000 1.402 93 L HN 0.344 nan 8.230 nan 0.000 0.443 94 V N 6.021 125.828 119.914 -0.179 0.000 2.338 94 V HA 0.550 4.670 4.120 -0.000 0.000 0.255 94 V C 1.059 177.150 176.094 -0.004 0.000 1.082 94 V CA 0.192 62.455 62.300 -0.061 0.000 0.951 94 V CB -0.558 31.277 31.823 0.021 0.000 1.102 94 V HN 1.021 nan 8.190 nan 0.000 0.489 95 G N 4.289 113.068 108.800 -0.035 0.000 2.825 95 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.684 95 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.684 95 G C -0.249 174.625 174.900 -0.043 0.000 1.528 95 G CA 0.006 45.087 45.100 -0.032 0.000 0.963 95 G HN 1.134 nan 8.290 nan 0.000 0.577 96 S N 0.267 115.938 115.700 -0.050 0.000 2.571 96 S HA 0.600 5.070 4.470 -0.000 0.000 0.284 96 S C 1.450 176.023 174.600 -0.045 0.000 1.128 96 S CA 0.065 58.225 58.200 -0.065 0.000 0.970 96 S CB 1.381 64.523 63.200 -0.096 0.000 1.039 96 S HN 0.799 nan 8.310 nan 0.000 0.485 97 R N 1.625 122.102 120.500 -0.038 0.000 2.122 97 R HA -0.093 4.247 4.340 -0.000 0.000 0.236 97 R C 1.158 177.473 176.300 0.026 0.000 1.129 97 R CA 2.179 58.276 56.100 -0.006 0.000 0.925 97 R CB -1.035 29.268 30.300 0.005 0.000 0.850 97 R HN 0.771 nan 8.270 nan 0.000 0.431 98 T N 0.104 114.687 114.554 0.048 0.000 3.500 98 T HA 0.239 4.589 4.350 -0.000 0.000 0.244 98 T C 1.245 176.040 174.700 0.158 0.000 0.962 98 T CA 0.123 62.312 62.100 0.148 0.000 0.932 98 T CB -0.627 68.378 68.868 0.229 0.000 1.096 98 T HN 0.124 nan 8.240 nan 0.000 0.617 99 V N -0.641 119.307 119.914 0.056 0.000 0.662 99 V HA -0.361 3.759 4.120 -0.000 0.000 0.092 99 V C 0.501 176.599 176.094 0.007 0.000 1.183 99 V CA 2.157 64.466 62.300 0.015 0.000 3.189 99 V CB -1.531 30.283 31.823 -0.015 0.000 0.403 99 V HN 0.880 nan 8.190 nan 0.000 0.389 100 D N -1.877 118.539 120.400 0.027 0.000 2.491 100 D HA 0.336 4.976 4.640 -0.000 0.000 0.232 100 D C -0.662 175.707 176.300 0.115 0.000 1.334 100 D CA -0.364 53.665 54.000 0.049 0.000 0.909 100 D CB -0.135 40.692 40.800 0.046 0.000 1.513 100 D HN 0.423 nan 8.370 nan 0.000 0.514 101 Y N 1.543 121.853 120.300 0.018 0.000 2.470 101 Y HA 0.186 4.736 4.550 -0.000 0.000 0.284 101 Y C 0.646 176.637 175.900 0.153 0.000 1.188 101 Y CA -0.094 58.046 58.100 0.067 0.000 1.269 101 Y CB 0.010 38.498 38.460 0.047 0.000 1.094 101 Y HN 0.416 nan 8.280 nan 0.000 0.518 102 H N -1.902 117.248 119.070 0.133 0.000 2.894 102 H HA 0.775 5.331 4.556 -0.000 0.000 0.368 102 H C -1.436 173.909 175.328 0.029 0.000 1.181 102 H CA -2.252 53.838 56.048 0.069 0.000 1.146 102 H CB 1.852 31.641 29.762 0.045 0.000 1.839 102 H HN -0.101 nan 8.280 nan 0.000 0.557 103 E N 0.839 120.950 120.200 -0.149 0.000 2.335 103 E HA 0.404 4.754 4.350 -0.000 0.000 0.280 103 E C -1.983 174.486 176.600 -0.219 0.000 0.918 103 E CA -0.723 55.578 56.400 -0.165 0.000 0.765 103 E CB 1.841 31.513 29.700 -0.047 0.000 1.218 103 E HN 0.569 nan 8.360 nan 0.000 0.425 104 L N 4.126 125.219 121.223 -0.216 0.000 2.360 104 L HA 0.489 4.829 4.340 -0.000 0.000 0.265 104 L C -1.195 175.566 176.870 -0.181 0.000 1.066 104 L CA -0.169 54.552 54.840 -0.199 0.000 0.929 104 L CB 0.645 42.571 42.059 -0.222 0.000 1.306 104 L HN 0.393 nan 8.230 nan 0.000 0.434 105 D N 4.226 124.535 120.400 -0.152 0.000 2.518 105 D HA 0.097 4.737 4.640 -0.000 0.000 0.230 105 D C 0.939 177.100 176.300 -0.232 0.000 1.138 105 D CA 0.030 53.946 54.000 -0.141 0.000 0.964 105 D CB 1.230 41.992 40.800 -0.062 0.000 1.011 105 D HN 0.362 nan 8.370 nan 0.000 0.517 106 V N -0.373 119.292 119.914 -0.415 0.000 3.297 106 V HA 0.088 4.208 4.120 -0.000 0.000 0.357 106 V C 0.551 176.383 176.094 -0.436 0.000 1.238 106 V CA -0.026 61.776 62.300 -0.829 0.000 1.454 106 V CB -1.012 30.178 31.823 -1.055 0.000 1.159 106 V HN 0.119 nan 8.190 nan 0.000 0.435 107 K N 1.638 121.962 120.400 -0.127 0.000 2.526 107 K HA 0.689 5.009 4.320 -0.000 0.000 0.214 107 K C 1.056 177.717 176.600 0.103 0.000 1.088 107 K CA 0.339 56.621 56.287 -0.009 0.000 1.058 107 K CB 0.789 33.278 32.500 -0.018 0.000 1.653 107 K HN 0.646 nan 8.250 nan 0.000 0.521 108 A N 1.334 124.267 122.820 0.188 0.000 1.282 108 A HA -0.220 4.100 4.320 -0.000 0.000 0.224 108 A C 0.970 178.724 177.584 0.282 0.000 0.457 108 A CA 1.335 53.505 52.037 0.222 0.000 1.095 108 A CB -1.941 17.127 19.000 0.114 0.000 1.470 108 A HN 0.647 nan 8.150 nan 0.000 0.723 109 G N -1.188 107.744 108.800 0.220 0.000 2.327 109 G HA2 0.532 4.492 3.960 -0.000 0.000 0.302 109 G HA3 0.532 4.492 3.960 -0.000 0.000 0.302 109 G C -0.340 174.775 174.900 0.359 0.000 1.113 109 G CA -0.186 45.042 45.100 0.213 0.000 0.921 109 G HN 0.514 nan 8.290 nan 0.000 0.425 110 F N 3.035 123.016 119.950 0.052 0.000 2.494 110 F HA 0.120 4.647 4.527 -0.000 0.000 0.351 110 F C 0.827 176.657 175.800 0.051 0.000 1.205 110 F CA -1.196 56.830 58.000 0.043 0.000 1.125 110 F CB 0.587 39.609 39.000 0.036 0.000 1.268 110 F HN 0.119 nan 8.300 nan 0.000 0.593 111 V N 3.668 123.680 119.914 0.164 0.000 2.324 111 V HA 0.287 4.407 4.120 -0.000 0.000 0.244 111 V C 0.693 176.810 176.094 0.039 0.000 1.144 111 V CA -0.396 61.956 62.300 0.086 0.000 1.158 111 V CB -0.701 31.151 31.823 0.049 0.000 1.254 111 V HN 0.729 nan 8.190 nan 0.000 0.492 112 A N 7.869 130.720 122.820 0.052 0.000 2.644 112 A HA 0.708 5.028 4.320 -0.000 0.000 0.343 112 A C -2.610 174.960 177.584 -0.023 0.000 1.324 112 A CA -1.633 50.391 52.037 -0.022 0.000 0.846 112 A CB 0.574 19.553 19.000 -0.035 0.000 1.128 112 A HN 0.512 nan 8.150 nan 0.000 0.484 113 P HA 0.258 nan 4.420 nan 0.000 0.276 113 P C -0.284 177.036 177.300 0.034 0.000 1.235 113 P CA 0.353 63.465 63.100 0.020 0.000 0.772 113 P CB 1.189 32.912 31.700 0.038 0.000 0.871 114 T N 2.432 117.026 114.554 0.067 0.000 2.756 114 T HA 0.596 4.946 4.350 -0.000 0.000 0.290 114 T C -0.221 174.555 174.700 0.128 0.000 0.985 114 T CA -0.260 61.906 62.100 0.110 0.000 0.955 114 T CB 0.776 69.702 68.868 0.097 0.000 0.930 114 T HN 0.369 nan 8.240 nan 0.000 0.451 115 A N 3.467 126.386 122.820 0.166 0.000 2.335 115 A HA 0.672 4.992 4.320 -0.000 0.000 0.304 115 A C 0.475 178.133 177.584 0.123 0.000 1.118 115 A CA -0.601 51.550 52.037 0.190 0.000 0.757 115 A CB 0.516 19.665 19.000 0.248 0.000 1.188 115 A HN 0.915 nan 8.150 nan 0.000 0.460 116 D N 1.617 122.047 120.400 0.050 0.000 4.304 116 D HA -0.274 4.366 4.640 -0.000 0.000 0.242 116 D C 0.408 176.544 176.300 -0.272 0.000 0.625 116 D CA 2.720 56.662 54.000 -0.096 0.000 0.997 116 D CB -0.407 40.353 40.800 -0.067 0.000 0.459 116 D HN 0.721 nan 8.370 nan 0.000 0.378 117 E N 0.005 119.773 120.200 -0.721 0.000 2.731 117 E HA 0.267 4.617 4.350 -0.000 0.000 0.220 117 E C 0.740 176.970 176.600 -0.617 0.000 1.087 117 E CA 0.317 56.324 56.400 -0.655 0.000 1.020 117 E CB 0.568 29.856 29.700 -0.687 0.000 1.339 117 E HN 0.479 nan 8.360 nan 0.000 0.444 118 T N 0.258 114.653 114.554 -0.264 0.000 2.280 118 T HA -0.177 4.173 4.350 -0.000 0.000 0.172 118 T C 0.895 175.552 174.700 -0.072 0.000 1.809 118 T CA 1.352 63.405 62.100 -0.079 0.000 1.280 118 T CB -0.329 68.539 68.868 0.001 0.000 0.877 118 T HN 0.404 nan 8.240 nan 0.000 0.369 119 I N -3.755 116.694 120.570 -0.202 0.000 2.959 119 I HA 0.644 4.814 4.170 -0.000 0.000 0.309 119 I C -1.664 174.301 176.117 -0.255 0.000 1.604 119 I CA -1.282 59.883 61.300 -0.225 0.000 0.932 119 I CB 1.391 39.238 38.000 -0.256 0.000 1.334 119 I HN 0.699 nan 8.210 nan 0.000 0.590 120 A N 2.096 124.788 122.820 -0.212 0.000 2.709 120 A HA 0.708 5.028 4.320 -0.000 0.000 0.332 120 A C -1.909 175.565 177.584 -0.183 0.000 1.241 120 A CA -1.292 50.623 52.037 -0.204 0.000 0.782 120 A CB -0.061 18.836 19.000 -0.172 0.000 1.109 120 A HN 0.690 nan 8.150 nan 0.000 0.472 121 P HA -0.111 nan 4.420 nan 0.000 0.216 121 P C 0.906 178.116 177.300 -0.150 0.000 1.153 121 P CA 0.878 63.902 63.100 -0.127 0.000 0.848 121 P CB 0.143 31.808 31.700 -0.060 0.000 0.787 122 S N -0.383 115.172 115.700 -0.241 0.000 2.546 122 S HA 0.009 4.479 4.470 -0.000 0.000 0.290 122 S C 1.135 175.661 174.600 -0.123 0.000 1.290 122 S CA -0.065 57.992 58.200 -0.238 0.000 1.069 122 S CB 0.291 63.172 63.200 -0.531 0.000 0.846 122 S HN -0.048 nan 8.310 nan 0.000 0.495 123 K N 3.155 123.514 120.400 -0.068 0.000 2.350 123 K HA 0.150 4.471 4.320 -0.000 0.000 0.196 123 K C 1.081 177.678 176.600 -0.006 0.000 1.084 123 K CA 1.116 57.375 56.287 -0.047 0.000 0.967 123 K CB -0.035 32.425 32.500 -0.066 0.000 0.950 123 K HN 0.841 nan 8.250 nan 0.000 0.512 124 D N 0.010 120.420 120.400 0.017 0.000 4.484 124 D HA -0.394 4.246 4.640 -0.000 0.000 0.247 124 D C 1.330 177.637 176.300 0.011 0.000 1.020 124 D CA 3.191 57.209 54.000 0.031 0.000 2.101 124 D CB -1.033 39.810 40.800 0.072 0.000 1.165 124 D HN 0.405 nan 8.370 nan 0.000 0.427 125 I N -2.947 117.626 120.570 0.005 0.000 4.869 125 I HA -0.455 3.715 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 2.604 63.906 61.300 0.003 0.000 0.364 125 I CB -2.241 35.751 38.000 -0.013 0.000 0.410 125 I HN 0.158 nan 8.210 nan 0.000 0.151 126 V N 1.568 121.486 119.914 0.008 0.000 3.484 126 V HA 0.058 4.178 4.120 -0.000 0.000 0.304 126 V C 1.238 177.341 176.094 0.014 0.000 1.116 126 V CA 0.662 62.967 62.300 0.009 0.000 1.187 126 V CB 0.322 32.149 31.823 0.007 0.000 1.062 126 V HN 0.835 nan 8.190 nan 0.000 0.489 127 E N -1.262 118.947 120.200 0.015 0.000 2.553 127 E HA -0.237 4.113 4.350 -0.000 0.000 0.264 127 E C 0.628 177.234 176.600 0.010 0.000 1.068 127 E CA 0.599 57.013 56.400 0.022 0.000 0.774 127 E CB -1.062 28.658 29.700 0.034 0.000 1.349 127 E HN 0.677 nan 8.360 nan 0.000 0.404 128 L N 1.325 122.541 121.223 -0.012 0.000 2.081 128 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 128 L C -1.268 175.527 176.870 -0.124 0.000 1.080 128 L CA 2.405 57.209 54.840 -0.059 0.000 0.754 128 L CB -0.832 41.192 42.059 -0.058 0.000 0.893 128 L HN 0.077 nan 8.230 nan 0.000 0.433 129 P HA -0.059 nan 4.420 nan 0.000 0.258 129 P C -0.240 177.170 177.300 0.183 0.000 1.563 129 P CA -0.057 63.041 63.100 -0.004 0.000 1.241 129 P CB -1.028 30.723 31.700 0.086 0.000 1.811 130 F N -0.296 119.670 119.950 0.026 0.000 3.082 130 F HA -0.274 4.253 4.527 -0.000 0.000 0.272 130 F C 1.034 176.849 175.800 0.026 0.000 0.936 130 F CA 1.070 59.086 58.000 0.026 0.000 0.920 130 F CB -1.214 37.802 39.000 0.027 0.000 0.901 130 F HN 0.372 nan 8.300 nan 0.000 0.695 131 R N -0.569 120.031 120.500 0.166 0.000 2.888 131 R HA 0.519 4.859 4.340 -0.000 0.000 0.264 131 R C 0.071 176.416 176.300 0.075 0.000 1.045 131 R CA -0.196 55.971 56.100 0.112 0.000 0.962 131 R CB 1.567 31.923 30.300 0.093 0.000 1.210 131 R HN 0.059 nan 8.270 nan 0.000 0.479 132 T N -1.559 113.033 114.554 0.064 0.000 2.779 132 T HA 0.058 4.408 4.350 -0.000 0.000 0.296 132 T C 1.629 176.353 174.700 0.041 0.000 0.938 132 T CA -0.586 61.545 62.100 0.051 0.000 1.119 132 T CB 0.079 68.977 68.868 0.049 0.000 0.891 132 T HN 0.567 nan 8.240 nan 0.000 0.526 133 C N 3.285 122.607 119.300 0.036 0.000 2.353 133 C HA -0.169 4.291 4.460 -0.000 0.000 0.272 133 C C 1.108 176.113 174.990 0.025 0.000 1.165 133 C CA 1.007 60.042 59.018 0.029 0.000 1.786 133 C CB -1.272 26.484 27.740 0.027 0.000 2.071 133 C HN 0.905 nan 8.230 nan 0.000 0.451 134 D N 0.187 120.603 120.400 0.027 0.000 2.467 134 D HA 0.553 5.193 4.640 -0.000 0.000 0.220 134 D C 0.610 176.925 176.300 0.024 0.000 1.103 134 D CA -0.080 53.933 54.000 0.021 0.000 0.886 134 D CB 0.226 41.038 40.800 0.019 0.000 1.025 134 D HN 0.281 nan 8.370 nan 0.000 0.514 135 L N 0.929 122.166 121.223 0.023 0.000 6.079 135 L HA -0.349 3.991 4.340 -0.000 0.000 0.053 135 L C 0.777 177.666 176.870 0.031 0.000 2.483 135 L CA 1.228 56.082 54.840 0.024 0.000 1.581 135 L CB -0.730 41.341 42.059 0.019 0.000 2.843 135 L HN 0.405 nan 8.230 nan 0.000 1.020 136 D N -0.385 120.032 120.400 0.029 0.000 2.615 136 D HA 0.153 4.793 4.640 -0.000 0.000 0.236 136 D C 0.547 176.867 176.300 0.033 0.000 1.233 136 D CA 0.676 54.696 54.000 0.033 0.000 0.829 136 D CB 0.016 40.834 40.800 0.031 0.000 1.024 136 D HN 0.575 nan 8.370 nan 0.000 0.490 137 D N -2.587 117.832 120.400 0.032 0.000 2.455 137 D HA 0.006 4.646 4.640 -0.000 0.000 0.228 137 D C 1.645 177.968 176.300 0.038 0.000 1.070 137 D CA 0.029 54.048 54.000 0.031 0.000 0.881 137 D CB -0.005 40.809 40.800 0.025 0.000 1.087 137 D HN -0.108 nan 8.370 nan 0.000 0.498 138 S N 0.638 116.363 115.700 0.042 0.000 2.461 138 S HA -0.369 4.101 4.470 -0.000 0.000 0.266 138 S C 2.086 176.722 174.600 0.060 0.000 1.138 138 S CA 2.356 60.588 58.200 0.053 0.000 1.146 138 S CB -0.994 62.236 63.200 0.051 0.000 1.042 138 S HN 0.614 nan 8.310 nan 0.000 0.448 139 S N 2.618 118.350 115.700 0.053 0.000 2.359 139 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 139 S C 2.091 176.725 174.600 0.057 0.000 1.038 139 S CA 1.266 59.499 58.200 0.055 0.000 1.051 139 S CB -0.985 62.246 63.200 0.051 0.000 0.944 139 S HN 0.671 nan 8.310 nan 0.000 0.433 140 A N 2.225 125.074 122.820 0.049 0.000 1.872 140 A HA 0.002 4.322 4.320 -0.000 0.000 0.214 140 A C 2.606 180.216 177.584 0.044 0.000 1.187 140 A CA 2.192 54.255 52.037 0.044 0.000 0.614 140 A CB -1.674 17.346 19.000 0.035 0.000 0.826 140 A HN 0.788 nan 8.150 nan 0.000 0.442 141 T N -1.928 112.653 114.554 0.045 0.000 2.821 141 T HA 0.091 4.441 4.350 -0.000 0.000 0.267 141 T C 1.941 176.680 174.700 0.065 0.000 1.046 141 T CA 1.429 63.554 62.100 0.041 0.000 1.139 141 T CB -0.590 68.297 68.868 0.031 0.000 0.871 141 T HN 0.552 nan 8.240 nan 0.000 0.454 142 A N 0.848 123.726 122.820 0.097 0.000 2.024 142 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 142 A C 2.714 180.372 177.584 0.122 0.000 1.164 142 A CA 1.419 53.537 52.037 0.136 0.000 0.643 142 A CB -1.653 17.420 19.000 0.122 0.000 0.806 142 A HN 0.736 nan 8.150 nan 0.000 0.451 143 C N -1.033 118.327 119.300 0.101 0.000 2.367 143 C HA -0.184 4.276 4.460 -0.000 0.000 0.276 143 C C 2.683 177.742 174.990 0.115 0.000 1.195 143 C CA 1.406 60.496 59.018 0.121 0.000 1.756 143 C CB -1.567 26.234 27.740 0.100 0.000 2.046 143 C HN 0.530 nan 8.230 nan 0.000 0.453 144 V N 0.771 120.702 119.914 0.029 0.000 2.255 144 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 144 V C 2.043 178.144 176.094 0.011 0.000 1.051 144 V CA 1.900 64.179 62.300 -0.036 0.000 1.018 144 V CB -0.786 31.005 31.823 -0.053 0.000 0.641 144 V HN 0.516 nan 8.190 nan 0.000 0.445 145 R N 0.466 121.005 120.500 0.065 0.000 2.391 145 R HA 0.100 4.440 4.340 -0.000 0.000 0.225 145 R C 1.483 177.900 176.300 0.195 0.000 1.079 145 R CA 0.329 56.494 56.100 0.109 0.000 1.147 145 R CB -0.349 30.002 30.300 0.086 0.000 1.103 145 R HN 0.620 nan 8.270 nan 0.000 0.499 146 N N -0.587 118.210 118.700 0.162 0.000 2.575 146 N HA -0.093 4.647 4.740 -0.000 0.000 0.258 146 N C 1.457 177.076 175.510 0.181 0.000 1.019 146 N CA 0.264 53.415 53.050 0.169 0.000 0.909 146 N CB 0.214 38.792 38.487 0.153 0.000 1.728 146 N HN 0.256 nan 8.380 nan 0.000 0.604 147 H N 0.693 119.824 119.070 0.102 0.000 2.370 147 H HA 0.232 4.788 4.556 -0.000 0.000 0.304 147 H C 2.083 177.484 175.328 0.122 0.000 1.055 147 H CA 2.074 58.191 56.048 0.116 0.000 1.373 147 H CB -0.473 29.367 29.762 0.131 0.000 1.423 147 H HN 0.170 nan 8.280 nan 0.000 0.533 148 C N -0.104 119.000 119.300 -0.326 0.000 2.675 148 C HA 0.074 4.534 4.460 -0.000 0.000 0.285 148 C C 1.363 176.271 174.990 -0.136 0.000 1.282 148 C CA 0.823 59.638 59.018 -0.339 0.000 1.708 148 C CB -0.431 27.111 27.740 -0.330 0.000 2.134 148 C HN 0.731 nan 8.230 nan 0.000 0.494 149 Q N 0.123 119.865 119.800 -0.097 0.000 3.484 149 Q HA 0.396 4.736 4.340 -0.000 0.000 0.255 149 Q C -0.918 175.112 176.000 0.051 0.000 0.909 149 Q CA -0.186 55.550 55.803 -0.112 0.000 0.774 149 Q CB 0.827 29.411 28.738 -0.257 0.000 1.431 149 Q HN 0.497 nan 8.270 nan 0.000 0.423 150 A N 1.069 123.981 122.820 0.154 0.000 2.569 150 A HA 0.249 4.569 4.320 -0.000 0.000 0.288 150 A C 1.028 178.734 177.584 0.204 0.000 1.326 150 A CA 0.832 52.980 52.037 0.186 0.000 0.978 150 A CB -0.470 18.619 19.000 0.148 0.000 1.054 150 A HN 0.664 nan 8.150 nan 0.000 0.558 151 G N 1.150 110.001 108.800 0.085 0.000 3.530 151 G HA2 0.381 4.341 3.960 -0.000 0.000 0.269 151 G HA3 0.381 4.341 3.960 -0.000 0.000 0.269 151 G C 0.465 175.132 174.900 -0.388 0.000 1.314 151 G CA 0.142 45.172 45.100 -0.116 0.000 1.441 151 G HN 0.925 nan 8.290 nan 0.000 0.595 152 H N -0.763 118.288 119.070 -0.032 0.000 2.286 152 H HA 0.091 4.647 4.556 -0.000 0.000 0.163 152 H C 0.986 176.259 175.328 -0.093 0.000 1.015 152 H CA -0.149 55.858 56.048 -0.068 0.000 1.107 152 H CB 0.279 30.015 29.762 -0.045 0.000 1.050 152 H HN 0.359 nan 8.280 nan 0.000 0.360 153 D N 0.978 121.436 120.400 0.097 0.000 2.319 153 D HA 0.195 4.835 4.640 -0.000 0.000 0.235 153 D C 0.785 177.107 176.300 0.035 0.000 1.304 153 D CA 1.226 55.267 54.000 0.069 0.000 0.894 153 D CB 1.352 42.174 40.800 0.037 0.000 1.183 153 D HN 0.560 nan 8.370 nan 0.000 0.472 154 G N -1.394 107.444 108.800 0.063 0.000 2.609 154 G HA2 0.099 4.059 3.960 -0.000 0.000 0.082 154 G HA3 0.099 4.059 3.960 -0.000 0.000 0.082 154 G C 0.669 175.452 174.900 -0.196 0.000 1.075 154 G CA 0.110 45.206 45.100 -0.007 0.000 1.172 154 G HN 0.423 nan 8.290 nan 0.000 0.532 155 V N 1.664 121.447 119.914 -0.219 0.000 2.220 155 V HA -0.053 4.067 4.120 -0.000 0.000 0.242 155 V C 2.202 177.571 176.094 -1.208 0.000 1.041 155 V CA 2.479 64.394 62.300 -0.643 0.000 0.990 155 V CB -0.865 30.728 31.823 -0.383 0.000 0.634 155 V HN 0.778 nan 8.190 nan 0.000 0.452 156 I N -1.303 118.417 120.570 -1.416 0.000 3.555 156 I HA 0.406 4.576 4.170 -0.000 0.000 0.343 156 I C -0.381 175.178 176.117 -0.929 0.000 1.426 156 I CA -0.059 60.606 61.300 -1.058 0.000 1.157 156 I CB -0.391 37.276 38.000 -0.556 0.000 1.526 156 I HN 0.255 nan 8.210 nan 0.000 0.461 157 H N 2.405 121.374 119.070 -0.170 0.000 2.782 157 H HA 0.471 5.027 4.556 -0.000 0.000 0.347 157 H C -0.580 174.706 175.328 -0.069 0.000 1.038 157 H CA -1.405 54.611 56.048 -0.053 0.000 1.255 157 H CB 1.946 31.673 29.762 -0.059 0.000 1.623 157 H HN 0.400 nan 8.280 nan 0.000 0.525 158 L N 3.951 125.226 121.223 0.085 0.000 3.147 158 L HA -0.155 4.185 4.340 -0.000 0.000 0.550 158 L C -2.438 174.403 176.870 -0.047 0.000 1.001 158 L CA -0.218 54.633 54.840 0.018 0.000 1.283 158 L CB -0.121 41.952 42.059 0.024 0.000 1.248 158 L HN 0.546 nan 8.230 nan 0.000 0.613 159 P HA 0.242 nan 4.420 nan 0.000 0.214 159 P C 1.060 178.259 177.300 -0.168 0.000 1.849 159 P CA -0.313 62.723 63.100 -0.107 0.000 1.022 159 P CB -0.179 31.468 31.700 -0.089 0.000 1.912 160 I N 0.200 120.674 120.570 -0.161 0.000 2.265 160 I HA -0.119 4.051 4.170 -0.000 0.000 0.225 160 I C 2.073 177.909 176.117 -0.468 0.000 1.061 160 I CA 0.936 62.103 61.300 -0.222 0.000 1.357 160 I CB -1.095 36.847 38.000 -0.096 0.000 1.150 160 I HN -0.089 nan 8.210 nan 0.000 0.402 161 L N 0.410 121.477 121.223 -0.260 0.000 2.675 161 L HA 0.039 4.379 4.340 -0.000 0.000 0.238 161 L C 0.857 177.701 176.870 -0.044 0.000 1.155 161 L CA 0.314 55.069 54.840 -0.143 0.000 0.881 161 L CB -0.248 41.864 42.059 0.087 0.000 1.008 161 L HN 0.284 nan 8.230 nan 0.000 0.443 162 S N -0.361 115.158 115.700 -0.303 0.000 2.399 162 S HA 0.592 5.062 4.470 -0.000 0.000 0.215 162 S C 0.398 174.783 174.600 -0.359 0.000 1.456 162 S CA 0.122 58.211 58.200 -0.185 0.000 1.199 162 S CB 0.513 63.732 63.200 0.032 0.000 1.063 162 S HN 0.543 nan 8.310 nan 0.000 0.476 163 G N 4.272 112.684 108.800 -0.647 0.000 2.261 163 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.228 163 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.228 163 G C -0.292 174.357 174.900 -0.419 0.000 2.090 163 G CA 0.064 44.968 45.100 -0.327 0.000 1.588 163 G HN 0.750 nan 8.290 nan 0.000 0.520 164 D N 1.268 121.421 120.400 -0.412 0.000 3.168 164 D HA 0.529 5.169 4.640 -0.000 0.000 0.255 164 D C 1.301 177.447 176.300 -0.257 0.000 1.314 164 D CA -0.502 53.361 54.000 -0.229 0.000 0.900 164 D CB -0.466 40.276 40.800 -0.096 0.000 1.072 164 D HN 0.310 nan 8.370 nan 0.000 0.487 165 F N 0.880 120.855 119.950 0.042 0.000 2.222 165 F HA -0.341 4.186 4.527 -0.000 0.000 0.281 165 F C 1.391 177.224 175.800 0.056 0.000 1.130 165 F CA 1.370 59.397 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 0.363 120.856 120.400 0.154 0.000 2.535 166 K HA 0.328 4.648 4.320 -0.000 0.000 0.253 166 K C -0.066 176.588 176.600 0.091 0.000 0.953 166 K CA -0.405 55.955 56.287 0.122 0.000 0.863 166 K CB 1.685 34.245 32.500 0.101 0.000 1.111 166 K HN 0.024 nan 8.250 nan 0.000 0.431 167 L N 3.542 124.814 121.223 0.082 0.000 2.552 167 L HA 0.028 4.368 4.340 -0.000 0.000 0.227 167 L C -1.140 175.781 176.870 0.084 0.000 1.146 167 L CA 0.271 55.154 54.840 0.072 0.000 0.858 167 L CB -0.654 41.431 42.059 0.044 0.000 0.969 167 L HN 0.413 nan 8.230 nan 0.000 0.451 168 P HA -0.126 nan 4.420 nan 0.000 0.218 168 P C 0.640 177.981 177.300 0.068 0.000 1.146 168 P CA 1.403 64.556 63.100 0.089 0.000 0.813 168 P CB 0.126 31.886 31.700 0.099 0.000 0.778 169 N N -2.172 116.567 118.700 0.064 0.000 2.382 169 N HA 0.047 4.787 4.740 -0.000 0.000 0.200 169 N C 0.111 175.661 175.510 0.067 0.000 1.122 169 N CA 0.239 53.323 53.050 0.057 0.000 0.870 169 N CB 0.193 38.701 38.487 0.035 0.000 1.176 169 N HN 0.145 nan 8.380 nan 0.000 0.474 170 E N -0.007 120.243 120.200 0.084 0.000 2.175 170 E HA 0.128 4.478 4.350 -0.000 0.000 0.278 170 E C -0.040 176.649 176.600 0.148 0.000 0.969 170 E CA -0.413 56.047 56.400 0.101 0.000 0.796 170 E CB 1.366 31.122 29.700 0.093 0.000 1.104 170 E HN 0.171 nan 8.360 nan 0.000 0.395 171 H N 3.098 122.186 119.070 0.031 0.000 2.304 171 H HA -0.150 4.406 4.556 -0.000 0.000 0.287 171 H C -1.268 174.076 175.328 0.027 0.000 1.112 171 H CA 1.759 57.824 56.048 0.028 0.000 1.200 171 H CB -0.905 28.873 29.762 0.026 0.000 1.349 171 H HN 0.513 nan 8.280 nan 0.000 0.477 172 P HA 0.071 nan 4.420 nan 0.000 0.306 172 P C -0.279 177.012 177.300 -0.015 0.000 1.301 172 P CA 0.366 63.462 63.100 -0.007 0.000 0.744 172 P CB 0.460 32.178 31.700 0.029 0.000 1.400 173 T N -3.824 110.744 114.554 0.023 0.000 2.912 173 T HA 0.549 4.899 4.350 -0.000 0.000 0.288 173 T C -0.381 174.294 174.700 -0.042 0.000 1.030 173 T CA -0.959 61.147 62.100 0.010 0.000 1.020 173 T CB 1.249 70.203 68.868 0.143 0.000 1.056 173 T HN 0.177 nan 8.240 nan 0.000 0.480 174 K N 2.481 122.786 120.400 -0.158 0.000 2.367 174 K HA 0.439 4.759 4.320 -0.000 0.000 0.263 174 K C -2.820 173.646 176.600 -0.224 0.000 1.000 174 K CA -2.048 54.111 56.287 -0.213 0.000 0.891 174 K CB 1.418 33.636 32.500 -0.469 0.000 1.117 174 K HN 0.378 nan 8.250 nan 0.000 0.443 175 P HA 0.074 nan 4.420 nan 0.000 0.275 175 P C -0.823 176.363 177.300 -0.189 0.000 1.227 175 P CA -0.594 62.409 63.100 -0.162 0.000 0.781 175 P CB 0.605 32.283 31.700 -0.037 0.000 0.906 176 L N 3.352 124.402 121.223 -0.289 0.000 2.295 176 L HA 0.181 4.521 4.340 -0.000 0.000 0.288 176 L C 0.286 176.866 176.870 -0.482 0.000 1.079 176 L CA -0.123 54.568 54.840 -0.249 0.000 0.830 176 L CB -0.422 41.541 42.059 -0.160 0.000 1.200 176 L HN 0.281 nan 8.230 nan 0.000 0.438 177 D N 3.062 123.211 120.400 -0.418 0.000 2.359 177 D HA 0.134 4.774 4.640 -0.000 0.000 0.273 177 D C -1.045 175.110 176.300 -0.242 0.000 1.362 177 D CA 0.384 54.170 54.000 -0.356 0.000 1.010 177 D CB 0.125 40.844 40.800 -0.135 0.000 1.090 177 D HN 0.544 nan 8.370 nan 0.000 0.521 178 D N 0.437 120.686 120.400 -0.251 0.000 2.936 178 D HA 0.178 4.818 4.640 -0.000 0.000 0.238 178 D C 1.011 177.253 176.300 -0.096 0.000 1.248 178 D CA -0.867 53.045 54.000 -0.147 0.000 0.903 178 D CB 1.280 41.995 40.800 -0.141 0.000 1.544 178 D HN 0.129 nan 8.370 nan 0.000 0.543 179 T N -1.516 113.014 114.554 -0.040 0.000 2.665 179 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 179 T C 1.045 175.749 174.700 0.007 0.000 1.035 179 T CA 1.043 63.138 62.100 -0.010 0.000 1.151 179 T CB -0.707 68.163 68.868 0.003 0.000 0.862 179 T HN 0.655 nan 8.240 nan 0.000 0.438 180 H N 4.763 123.792 119.070 -0.067 0.000 3.094 180 H HA 0.049 4.605 4.556 -0.000 0.000 0.320 180 H C -2.347 172.954 175.328 -0.045 0.000 1.000 180 H CA -1.538 54.472 56.048 -0.063 0.000 1.413 180 H CB 0.468 30.170 29.762 -0.101 0.000 1.405 180 H HN 0.128 nan 8.280 nan 0.000 0.586 181 P HA -0.089 nan 4.420 nan 0.000 0.250 181 P C -0.274 177.103 177.300 0.127 0.000 1.161 181 P CA 0.766 63.812 63.100 -0.090 0.000 0.863 181 P CB -0.533 31.093 31.700 -0.124 0.000 0.827 182 H N 0.713 119.802 119.070 0.032 0.000 2.731 182 H HA -0.175 4.381 4.556 -0.000 0.000 0.305 182 H C 0.521 175.941 175.328 0.153 0.000 1.132 182 H CA 1.040 57.144 56.048 0.094 0.000 1.148 182 H CB -1.123 28.722 29.762 0.139 0.000 1.379 182 H HN 0.624 nan 8.280 nan 0.000 0.398 183 D N 0.599 121.058 120.400 0.098 0.000 2.490 183 D HA -0.020 4.620 4.640 -0.000 0.000 0.255 183 D C 0.030 176.303 176.300 -0.046 0.000 1.248 183 D CA -0.132 53.868 54.000 0.001 0.000 0.887 183 D CB 0.011 40.731 40.800 -0.132 0.000 0.978 183 D HN 0.126 nan 8.370 nan 0.000 0.491 184 K N 1.031 121.392 120.400 -0.065 0.000 1.948 184 K HA 0.040 4.360 4.320 -0.000 0.000 0.231 184 K C 0.043 176.563 176.600 -0.133 0.000 1.136 184 K CA -0.036 56.130 56.287 -0.201 0.000 1.185 184 K CB 0.088 32.334 32.500 -0.423 0.000 1.090 184 K HN 0.219 nan 8.250 nan 0.000 0.302 185 V N 1.059 120.906 119.914 -0.112 0.000 2.299 185 V HA 0.237 4.357 4.120 -0.000 0.000 0.255 185 V C 0.018 176.016 176.094 -0.159 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 0.338 nan 8.190 nan 0.000 0.490 186 L N 5.186 126.228 121.223 -0.302 0.000 2.451 186 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 186 L C 1.203 177.926 176.870 -0.245 0.000 1.258 186 L CA 0.901 55.520 54.840 -0.368 0.000 1.132 186 L CB -0.476 41.168 42.059 -0.691 0.000 1.361 186 L HN 0.770 nan 8.230 nan 0.000 0.438 187 T N 2.845 117.247 114.554 -0.254 0.000 2.822 187 T HA 0.033 4.383 4.350 -0.000 0.000 0.288 187 T C 0.946 175.549 174.700 -0.161 0.000 0.991 187 T CA -0.119 61.858 62.100 -0.205 0.000 1.176 187 T CB -0.050 68.627 68.868 -0.319 0.000 0.951 187 T HN 0.404 nan 8.240 nan 0.000 0.526 188 R N 1.058 121.521 120.500 -0.062 0.000 2.827 188 R HA 0.170 4.510 4.340 -0.000 0.000 0.269 188 R C 0.909 177.191 176.300 -0.031 0.000 1.048 188 R CA -0.583 55.492 56.100 -0.041 0.000 1.173 188 R CB 0.228 30.513 30.300 -0.024 0.000 1.070 188 R HN 0.772 nan 8.270 nan 0.000 0.498 189 C N 3.243 122.538 119.300 -0.008 0.000 2.657 189 C HA 0.086 4.546 4.460 -0.000 0.000 0.420 189 C C -0.986 174.040 174.990 0.061 0.000 1.323 189 C CA -1.582 57.458 59.018 0.038 0.000 1.894 189 C CB 0.118 27.905 27.740 0.078 0.000 2.681 189 C HN 0.624 nan 8.230 nan 0.000 0.613 190 P HA -0.143 nan 4.420 nan 0.000 0.216 190 P C 1.349 178.696 177.300 0.078 0.000 1.153 190 P CA 1.857 65.000 63.100 0.072 0.000 0.858 190 P CB -0.042 31.704 31.700 0.076 0.000 0.789 191 K N -1.001 119.452 120.400 0.089 0.000 2.209 191 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 191 K C 1.849 178.523 176.600 0.123 0.000 1.048 191 K CA 1.238 57.581 56.287 0.093 0.000 0.940 191 K CB -1.560 30.987 32.500 0.078 0.000 0.729 191 K HN 0.200 nan 8.250 nan 0.000 0.451 192 T N -0.054 114.609 114.554 0.181 0.000 2.946 192 T HA -0.104 4.246 4.350 -0.000 0.000 0.271 192 T C 1.508 176.289 174.700 0.135 0.000 1.104 192 T CA 1.270 63.502 62.100 0.219 0.000 1.114 192 T CB -0.274 68.677 68.868 0.139 0.000 0.867 192 T HN 0.511 nan 8.240 nan 0.000 0.513 193 G N 0.751 109.610 108.800 0.098 0.000 2.779 193 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.230 193 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.230 193 G C 0.063 175.008 174.900 0.076 0.000 1.243 193 G CA 0.347 45.494 45.100 0.079 0.000 0.769 193 G HN 0.567 nan 8.290 nan 0.000 0.516 194 L N 1.273 122.547 121.223 0.086 0.000 2.277 194 L HA 0.757 5.097 4.340 -0.000 0.000 0.284 194 L C -0.460 176.449 176.870 0.066 0.000 1.028 194 L CA -0.731 54.160 54.840 0.085 0.000 0.835 194 L CB 1.259 43.388 42.059 0.116 0.000 1.215 194 L HN 0.165 nan 8.230 nan 0.000 0.425 195 L N 6.492 127.748 121.223 0.055 0.000 2.288 195 L HA 0.411 4.751 4.340 -0.000 0.000 0.283 195 L C -0.196 176.694 176.870 0.032 0.000 1.072 195 L CA 0.449 55.312 54.840 0.038 0.000 0.862 195 L CB 0.412 42.495 42.059 0.039 0.000 1.245 195 L HN 0.489 nan 8.230 nan 0.000 0.432 196 L N 2.202 123.438 121.223 0.023 0.000 2.400 196 L HA 0.631 4.971 4.340 -0.000 0.000 0.264 196 L C -0.132 176.752 176.870 0.024 0.000 1.061 196 L CA -0.934 53.916 54.840 0.016 0.000 0.799 196 L CB 1.822 43.878 42.059 -0.004 0.000 1.240 196 L HN 0.085 nan 8.230 nan 0.000 0.461 197 V N -0.060 119.871 119.914 0.027 0.000 2.495 197 V HA 0.319 4.439 4.120 -0.000 0.000 0.298 197 V C -1.090 175.046 176.094 0.071 0.000 1.031 197 V CA -0.420 61.893 62.300 0.022 0.000 0.871 197 V CB 1.539 33.365 31.823 0.004 0.000 0.988 197 V HN 0.874 nan 8.190 nan 0.000 0.432 198 H N 2.443 121.509 119.070 -0.006 0.000 2.786 198 H HA 0.443 4.999 4.556 -0.000 0.000 0.284 198 H C -0.336 175.024 175.328 0.054 0.000 1.104 198 H CA -0.746 55.309 56.048 0.011 0.000 1.339 198 H CB 0.721 30.477 29.762 -0.011 0.000 1.427 198 H HN 0.529 nan 8.280 nan 0.000 0.497 199 D N 4.657 125.097 120.400 0.067 0.000 2.368 199 D HA -0.057 4.583 4.640 -0.000 0.000 0.268 199 D C 0.088 176.527 176.300 0.231 0.000 1.298 199 D CA 0.219 54.313 54.000 0.156 0.000 0.938 199 D CB 0.673 41.708 40.800 0.391 0.000 1.101 199 D HN 0.778 nan 8.370 nan 0.000 0.509 200 T N 1.904 116.538 114.554 0.134 0.000 3.462 200 T HA 0.042 4.392 4.350 -0.000 0.000 0.257 200 T C 1.432 176.309 174.700 0.296 0.000 1.015 200 T CA -0.291 61.946 62.100 0.228 0.000 1.135 200 T CB -0.396 68.644 68.868 0.286 0.000 1.061 200 T HN 0.425 nan 8.240 nan 0.000 0.772 201 H N 1.930 121.006 119.070 0.011 0.000 2.472 201 H HA -0.029 4.527 4.556 -0.000 0.000 0.296 201 H C 1.090 176.412 175.328 -0.010 0.000 1.120 201 H CA 0.759 56.720 56.048 -0.145 0.000 1.250 201 H CB 0.223 29.789 29.762 -0.327 0.000 1.366 201 H HN 0.784 nan 8.280 nan 0.000 0.524 202 A N 0.653 123.611 122.820 0.230 0.000 2.446 202 A HA 0.240 4.560 4.320 -0.000 0.000 0.282 202 A C -1.460 176.394 177.584 0.450 0.000 1.102 202 A CA -0.616 51.577 52.037 0.259 0.000 0.737 202 A CB 0.682 19.773 19.000 0.152 0.000 1.212 202 A HN 0.324 nan 8.150 nan 0.000 0.434 203 H N 2.401 121.666 119.070 0.325 0.000 2.746 203 H HA 0.719 5.275 4.556 -0.000 0.000 0.269 203 H C 0.338 175.722 175.328 0.093 0.000 1.248 203 H CA 0.556 56.780 56.048 0.293 0.000 1.258 203 H CB 0.648 30.687 29.762 0.461 0.000 1.441 203 H HN 0.889 nan 8.280 nan 0.000 0.508 204 A N 2.732 125.474 122.820 -0.130 0.000 2.665 204 A HA 0.082 4.402 4.320 -0.000 0.000 0.166 204 A C 0.937 178.459 177.584 -0.103 0.000 1.431 204 A CA 0.324 52.108 52.037 -0.422 0.000 1.883 204 A CB -0.473 18.031 19.000 -0.827 0.000 1.829 204 A HN 0.613 nan 8.150 nan 0.000 0.825 205 T N -2.119 112.512 114.554 0.127 0.000 2.914 205 T HA 0.610 4.960 4.350 -0.000 0.000 0.313 205 T C 1.350 176.167 174.700 0.195 0.000 1.137 205 T CA 0.743 62.968 62.100 0.208 0.000 0.946 205 T CB 0.714 69.756 68.868 0.290 0.000 1.558 205 T HN 1.342 nan 8.240 nan 0.000 0.565 206 A N -0.072 122.830 122.820 0.137 0.000 2.119 206 A HA 0.238 4.558 4.320 -0.000 0.000 0.216 206 A C 2.430 180.066 177.584 0.088 0.000 1.152 206 A CA 1.549 53.644 52.037 0.097 0.000 0.708 206 A CB -1.516 17.520 19.000 0.059 0.000 0.805 206 A HN 1.763 nan 8.150 nan 0.000 0.460 207 V N -2.804 117.167 119.914 0.096 0.000 1.061 207 V HA -0.450 3.670 4.120 -0.000 0.000 0.116 207 V C 1.936 178.041 176.094 0.019 0.000 1.963 207 V CA 2.815 65.143 62.300 0.046 0.000 3.070 207 V CB -2.160 29.680 31.823 0.028 0.000 0.949 207 V HN 0.611 nan 8.190 nan 0.000 0.751 208 V N 1.291 121.205 119.914 0.001 0.000 2.469 208 V HA -0.122 3.998 4.120 -0.000 0.000 0.251 208 V C 3.029 179.122 176.094 -0.002 0.000 1.064 208 V CA 3.316 65.601 62.300 -0.025 0.000 1.066 208 V CB -0.913 30.872 31.823 -0.063 0.000 0.667 208 V HN 1.217 nan 8.190 nan 0.000 0.461 209 A N -0.228 122.608 122.820 0.027 0.000 1.917 209 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 209 A C 2.372 180.012 177.584 0.094 0.000 1.182 209 A CA 3.000 55.072 52.037 0.059 0.000 0.633 209 A CB -1.158 17.916 19.000 0.123 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 0.128 0.000 2.732 210 T HA 0.110 4.460 4.350 -0.000 0.000 0.261 210 T C 2.243 177.028 174.700 0.142 0.000 1.040 210 T CA 1.498 63.703 62.100 0.175 0.000 1.145 210 T CB -0.818 68.164 68.868 0.191 0.000 0.866 210 T HN 0.643 nan 8.240 nan 0.000 0.427 211 A N 2.082 124.949 122.820 0.078 0.000 1.903 211 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 211 A C 2.679 180.278 177.584 0.025 0.000 1.191 211 A CA 2.416 54.474 52.037 0.036 0.000 0.638 211 A CB -1.384 17.614 19.000 -0.003 0.000 0.823 211 A HN 0.600 nan 8.150 nan 0.000 0.451 212 A N -0.608 122.215 122.820 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 0.007 0.000 1.195 212 A CA 2.796 54.828 52.037 -0.007 0.000 0.611 212 A CB -1.614 17.364 19.000 -0.037 0.000 0.835 212 A HN 0.914 nan 8.150 nan 0.000 0.443 213 T N -1.508 113.018 114.554 -0.046 0.000 2.778 213 T HA -0.263 4.087 4.350 -0.000 0.000 0.269 213 T C 1.922 176.702 174.700 0.133 0.000 1.050 213 T CA 1.554 63.638 62.100 -0.026 0.000 1.137 213 T CB -0.535 68.110 68.868 -0.371 0.000 0.860 213 T HN 0.508 nan 8.240 nan 0.000 0.468 214 R N 1.681 122.296 120.500 0.192 0.000 2.139 214 R HA -0.092 4.248 4.340 -0.000 0.000 0.243 214 R C 2.541 178.894 176.300 0.087 0.000 1.145 214 R CA 1.573 57.787 56.100 0.190 0.000 0.976 214 R CB -0.853 29.491 30.300 0.073 0.000 0.866 214 R HN 0.546 nan 8.270 nan 0.000 0.449 215 A N 1.255 124.124 122.820 0.082 0.000 2.121 215 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 215 A C 1.969 179.672 177.584 0.198 0.000 1.154 215 A CA 1.216 53.309 52.037 0.094 0.000 0.679 215 A CB -0.547 18.517 19.000 0.106 0.000 0.795 215 A HN 0.574 nan 8.150 nan 0.000 0.458 216 I N -2.153 118.534 120.570 0.195 0.000 2.614 216 I HA -0.135 4.035 4.170 -0.000 0.000 0.258 216 I C 1.895 178.090 176.117 0.130 0.000 1.189 216 I CA 1.268 62.671 61.300 0.172 0.000 1.462 216 I CB -0.520 37.435 38.000 -0.075 0.000 1.092 216 I HN 0.227 nan 8.210 nan 0.000 0.442 217 L N 0.138 121.423 121.223 0.103 0.000 1.989 217 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 217 L C 2.507 179.417 176.870 0.066 0.000 1.071 217 L CA 2.147 57.032 54.840 0.076 0.000 0.749 217 L CB -0.284 41.808 42.059 0.055 0.000 0.890 217 L HN 0.241 nan 8.230 nan 0.000 0.431 218 M N -0.945 118.682 119.600 0.044 0.000 2.082 218 M HA -0.255 4.225 4.480 -0.000 0.000 0.258 218 M C 2.162 178.478 176.300 0.027 0.000 1.069 218 M CA 1.745 57.048 55.300 0.006 0.000 1.102 218 M CB -1.228 31.343 32.600 -0.049 0.000 1.336 218 M HN 0.286 nan 8.290 nan 0.000 0.404 219 H N 0.695 119.781 119.070 0.026 0.000 2.296 219 H HA -0.212 4.344 4.556 -0.000 0.000 0.291 219 H C 1.769 177.120 175.328 0.037 0.000 1.074 219 H CA 2.241 58.306 56.048 0.029 0.000 1.176 219 H CB -0.884 28.879 29.762 0.002 0.000 1.357 219 H HN 0.391 nan 8.280 nan 0.000 0.520 220 D N 0.642 121.137 120.400 0.158 0.000 2.203 220 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 220 D C 2.525 178.877 176.300 0.086 0.000 0.997 220 D CA 0.676 54.729 54.000 0.090 0.000 0.863 220 D CB -0.441 40.388 40.800 0.047 0.000 0.928 220 D HN 0.317 nan 8.370 nan 0.000 0.458 221 L N -0.094 121.178 121.223 0.082 0.000 2.023 221 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 221 L C 2.383 179.307 176.870 0.090 0.000 1.073 221 L CA 0.772 55.651 54.840 0.065 0.000 0.745 221 L CB -0.178 41.904 42.059 0.039 0.000 0.900 221 L HN 0.003 nan 8.230 nan 0.000 0.435 222 L N -1.762 119.536 121.223 0.125 0.000 2.509 222 L HA 0.000 4.340 4.340 -0.000 0.000 0.222 222 L C 2.188 179.295 176.870 0.396 0.000 1.123 222 L CA 0.226 55.195 54.840 0.215 0.000 0.856 222 L CB -0.623 41.543 42.059 0.179 0.000 0.985 222 L HN 0.222 nan 8.230 nan 0.000 0.456 223 T N -1.288 113.431 114.554 0.276 0.000 2.706 223 T HA -0.103 4.247 4.350 -0.000 0.000 0.255 223 T C 1.433 176.256 174.700 0.205 0.000 1.048 223 T CA 1.229 63.494 62.100 0.276 0.000 1.153 223 T CB 0.021 68.989 68.868 0.166 0.000 0.865 223 T HN 0.109 nan 8.240 nan 0.000 0.414 224 S N -0.105 115.670 115.700 0.126 0.000 2.449 224 S HA 0.573 5.043 4.470 -0.000 0.000 0.237 224 S C 1.148 175.783 174.600 0.059 0.000 1.214 224 S CA 0.443 58.691 58.200 0.080 0.000 1.226 224 S CB -1.148 62.089 63.200 0.061 0.000 0.904 224 S HN 0.593 nan 8.310 nan 0.000 0.490 225 A N 1.567 124.425 122.820 0.064 0.000 1.692 225 A HA -0.235 4.085 4.320 -0.000 0.000 0.227 225 A C 0.527 178.132 177.584 0.036 0.000 0.391 225 A CA 1.682 53.744 52.037 0.041 0.000 1.099 225 A CB -1.575 17.438 19.000 0.021 0.000 1.456 225 A HN 0.622 nan 8.150 nan 0.000 0.714 226 N N -1.525 117.196 118.700 0.035 0.000 2.367 226 N HA 0.524 5.264 4.740 -0.000 0.000 0.278 226 N C -0.677 174.855 175.510 0.036 0.000 1.117 226 N CA 0.233 53.303 53.050 0.032 0.000 0.867 226 N CB 1.939 40.439 38.487 0.023 0.000 1.649 226 N HN 1.073 nan 8.380 nan 0.000 0.479 227 A N 1.741 124.584 122.820 0.039 0.000 2.541 227 A HA 0.038 4.358 4.320 -0.000 0.000 0.293 227 A C 0.001 177.610 177.584 0.041 0.000 1.307 227 A CA 0.209 52.272 52.037 0.043 0.000 0.978 227 A CB -0.650 18.381 19.000 0.051 0.000 1.111 227 A HN 0.537 nan 8.150 nan 0.000 0.535 228 D N 3.042 123.463 120.400 0.036 0.000 2.342 228 D HA 0.280 4.920 4.640 -0.000 0.000 0.260 228 D C 0.756 177.080 176.300 0.041 0.000 1.278 228 D CA 0.939 54.959 54.000 0.034 0.000 0.910 228 D CB 0.059 40.876 40.800 0.027 0.000 1.079 228 D HN 0.672 nan 8.370 nan 0.000 0.496 229 D N 2.456 122.883 120.400 0.045 0.000 4.400 229 D HA -0.361 4.279 4.640 -0.000 0.000 0.247 229 D C 1.481 177.828 176.300 0.079 0.000 1.182 229 D CA 2.597 56.629 54.000 0.055 0.000 2.203 229 D CB -1.245 39.582 40.800 0.044 0.000 1.203 229 D HN 0.655 nan 8.370 nan 0.000 0.438 230 G N -0.373 108.476 108.800 0.081 0.000 2.879 230 G HA2 -0.550 3.410 3.960 -0.000 0.000 0.353 230 G HA3 -0.550 3.410 3.960 -0.000 0.000 0.353 230 G C 0.878 175.863 174.900 0.142 0.000 1.182 230 G CA 1.770 46.937 45.100 0.111 0.000 0.957 230 G HN 0.629 nan 8.290 nan 0.000 0.587 231 H N 1.019 120.141 119.070 0.086 0.000 2.426 231 H HA -0.080 4.476 4.556 -0.000 0.000 0.298 231 H C 2.633 178.007 175.328 0.077 0.000 1.107 231 H CA 2.347 58.450 56.048 0.092 0.000 1.298 231 H CB -0.088 29.716 29.762 0.069 0.000 1.377 231 H HN 0.504 nan 8.280 nan 0.000 0.519 232 Q N 0.232 120.086 119.800 0.090 0.000 2.152 232 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 232 Q C 2.155 178.149 176.000 -0.009 0.000 0.985 232 Q CA 1.866 57.696 55.803 0.044 0.000 0.863 232 Q CB -0.277 28.493 28.738 0.054 0.000 0.904 232 Q HN 0.588 nan 8.270 nan 0.000 0.422 233 A N 0.426 123.240 122.820 -0.010 0.000 1.887 233 A HA -0.005 4.315 4.320 -0.000 0.000 0.212 233 A C 2.133 179.679 177.584 -0.064 0.000 1.198 233 A CA 0.667 52.690 52.037 -0.024 0.000 0.628 233 A CB -0.316 18.699 19.000 0.025 0.000 0.847 233 A HN 0.363 nan 8.150 nan 0.000 0.449 234 R N 0.840 121.316 120.500 -0.041 0.000 2.170 234 R HA -0.153 4.187 4.340 -0.000 0.000 0.242 234 R C 2.525 178.683 176.300 -0.236 0.000 1.145 234 R CA 1.655 57.748 56.100 -0.012 0.000 0.984 234 R CB -0.414 29.982 30.300 0.159 0.000 0.869 234 R HN 0.739 nan 8.270 nan 0.000 0.455 235 S N 0.764 116.155 115.700 -0.516 0.000 2.343 235 S HA -0.156 4.314 4.470 -0.000 0.000 0.219 235 S C 2.269 176.790 174.600 -0.132 0.000 1.033 235 S CA 0.995 58.968 58.200 -0.378 0.000 1.014 235 S CB -0.518 62.558 63.200 -0.207 0.000 0.915 235 S HN 0.372 nan 8.310 nan 0.000 0.435 236 A N 1.242 123.993 122.820 -0.116 0.000 1.858 236 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 236 A C 2.583 180.071 177.584 -0.161 0.000 1.190 236 A CA 1.611 53.588 52.037 -0.100 0.000 0.617 236 A CB -1.723 17.225 19.000 -0.087 0.000 0.827 236 A HN 0.729 nan 8.150 nan 0.000 0.443 237 C N -2.232 116.913 119.300 -0.258 0.000 2.382 237 C HA -0.167 4.293 4.460 -0.000 0.000 0.274 237 C C 0.735 175.251 174.990 -0.790 0.000 1.180 237 C CA 0.588 59.281 59.018 -0.541 0.000 1.799 237 C CB -1.639 25.662 27.740 -0.732 0.000 2.094 237 C HN 0.552 nan 8.230 nan 0.000 0.468 238 Y N 0.070 120.325 120.300 -0.076 0.000 2.328 238 Y HA 0.480 5.030 4.550 -0.000 0.000 0.337 238 Y C 0.978 176.863 175.900 -0.025 0.000 0.966 238 Y CA -0.423 57.642 58.100 -0.058 0.000 1.136 238 Y CB 0.075 38.494 38.460 -0.068 0.000 1.170 238 Y HN 0.218 nan 8.280 nan 0.000 0.470 239 G N 5.556 114.405 108.800 0.083 0.000 2.411 239 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.256 239 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.256 239 G C -2.494 172.457 174.900 0.084 0.000 0.757 239 G CA -0.895 44.247 45.100 0.070 0.000 0.985 239 G HN 0.410 nan 8.290 nan 0.000 0.334 240 P HA 0.272 nan 4.420 nan 0.000 0.271 240 P C -0.001 177.341 177.300 0.071 0.000 1.233 240 P CA 0.051 63.204 63.100 0.088 0.000 0.764 240 P CB 0.966 32.728 31.700 0.103 0.000 0.825 241 A N 5.040 127.899 122.820 0.065 0.000 2.444 241 A HA 0.311 4.631 4.320 -0.000 0.000 0.287 241 A C -0.642 176.949 177.584 0.011 0.000 1.195 241 A CA -0.094 51.955 52.037 0.021 0.000 0.858 241 A CB -1.000 18.018 19.000 0.030 0.000 1.117 241 A HN 0.574 nan 8.150 nan 0.000 0.521 242 F N 5.565 125.380 119.950 -0.224 0.000 2.518 242 F HA 0.433 4.960 4.527 -0.000 0.000 0.323 242 F C 0.413 176.063 175.800 -0.250 0.000 1.129 242 F CA -0.153 57.682 58.000 -0.274 0.000 0.920 242 F CB 1.182 39.914 39.000 -0.447 0.000 1.160 242 F HN 0.980 nan 8.300 nan 0.000 0.440 243 N N 4.936 123.246 118.700 -0.650 0.000 5.411 243 N HA -0.294 4.446 4.740 -0.000 0.000 0.369 243 N C 0.405 175.809 175.510 -0.177 0.000 1.223 243 N CA 0.520 53.351 53.050 -0.365 0.000 2.614 243 N CB -0.447 37.942 38.487 -0.164 0.000 0.550 243 N HN 0.876 nan 8.380 nan 0.000 0.736 244 N N 0.896 119.516 118.700 -0.134 0.000 2.320 244 N HA -0.291 4.449 4.740 -0.000 0.000 0.202 244 N C 1.015 176.491 175.510 -0.056 0.000 0.950 244 N CA 2.703 55.704 53.050 -0.083 0.000 0.944 244 N CB -0.611 37.839 38.487 -0.062 0.000 1.044 244 N HN 0.816 nan 8.380 nan 0.000 0.563 245 L N -0.271 120.927 121.223 -0.041 0.000 3.678 245 L HA -0.166 4.174 4.340 -0.000 0.000 0.425 245 L C -0.788 176.107 176.870 0.042 0.000 1.240 245 L CA 1.498 56.334 54.840 -0.005 0.000 0.876 245 L CB -2.401 39.627 42.059 -0.052 0.000 1.766 245 L HN 0.423 nan 8.230 nan 0.000 0.917 246 T N -0.639 113.861 114.554 -0.090 0.000 2.965 246 T HA 0.503 4.853 4.350 -0.000 0.000 0.306 246 T C 0.151 174.708 174.700 -0.238 0.000 0.991 246 T CA -0.629 61.283 62.100 -0.313 0.000 1.001 246 T CB 0.420 69.217 68.868 -0.119 0.000 0.984 246 T HN 0.040 nan 8.240 nan 0.000 0.446 247 F N 1.767 121.638 119.950 -0.132 0.000 2.084 247 F HA -0.019 4.508 4.527 -0.000 0.000 0.121 247 F C 1.004 176.812 175.800 0.013 0.000 1.059 247 F CA 0.006 57.980 58.000 -0.043 0.000 0.676 247 F CB -1.268 37.679 39.000 -0.088 0.000 0.559 247 F HN 0.697 nan 8.300 nan 0.000 0.758 248 A N 1.526 124.399 122.820 0.088 0.000 2.515 248 A HA 0.617 4.937 4.320 -0.000 0.000 0.298 248 A C 0.801 178.200 177.584 -0.308 0.000 1.059 248 A CA -0.742 51.266 52.037 -0.049 0.000 0.698 248 A CB 0.435 19.427 19.000 -0.013 0.000 1.289 248 A HN 1.068 nan 8.150 nan 0.000 0.404 249 C N 1.224 120.198 119.300 -0.544 0.000 2.170 249 C HA -0.383 4.077 4.460 -0.000 0.000 0.240 249 C C 2.055 176.910 174.990 -0.225 0.000 1.059 249 C CA 2.623 61.261 59.018 -0.633 0.000 1.810 249 C CB -1.735 25.915 27.740 -0.150 0.000 1.640 249 C HN 2.192 nan 8.230 nan 0.000 0.374 250 H N 1.608 120.648 119.070 -0.050 0.000 5.313 250 H HA -0.299 4.257 4.556 -0.000 0.000 0.082 250 H C 1.284 176.543 175.328 -0.116 0.000 0.544 250 H CA 2.863 58.912 56.048 0.001 0.000 1.119 250 H CB -1.492 28.319 29.762 0.082 0.000 0.611 250 H HN 1.302 nan 8.280 nan 0.000 0.638 251 S N -2.292 113.349 115.700 -0.099 0.000 4.114 251 S HA -0.327 4.143 4.470 -0.000 0.000 0.618 251 S C 1.643 176.072 174.600 -0.285 0.000 1.937 251 S CA 3.922 62.041 58.200 -0.134 0.000 4.228 251 S CB -1.855 61.324 63.200 -0.036 0.000 0.216 251 S HN 1.999 nan 8.310 nan 0.000 0.528 252 T N -0.857 113.565 114.554 -0.221 0.000 13.950 252 T HA -0.440 3.910 4.350 -0.000 0.000 0.419 252 T C 1.519 176.090 174.700 -0.215 0.000 1.441 252 T CA 2.592 64.541 62.100 -0.252 0.000 2.339 252 T CB -2.139 66.501 68.868 -0.380 0.000 2.770 252 T HN 1.741 nan 8.240 nan 0.000 0.374 253 C N 3.501 122.634 119.300 -0.278 0.000 2.436 253 C HA 0.362 4.822 4.460 -0.000 0.000 0.277 253 C C 3.551 178.414 174.990 -0.212 0.000 1.241 253 C CA 2.512 61.406 59.018 -0.208 0.000 1.721 253 C CB -1.972 25.656 27.740 -0.187 0.000 2.043 253 C HN 1.106 nan 8.230 nan 0.000 0.472 254 A N -0.139 122.489 122.820 -0.319 0.000 2.019 254 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 254 A C 2.269 179.689 177.584 -0.274 0.000 1.164 254 A CA 2.107 53.932 52.037 -0.354 0.000 0.644 254 A CB -0.757 17.830 19.000 -0.689 0.000 0.805 254 A HN 0.671 nan 8.150 nan 0.000 0.449 255 S N -0.068 115.512 115.700 -0.200 0.000 2.419 255 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 255 S C 1.154 175.749 174.600 -0.008 0.000 1.016 255 S CA 1.718 59.865 58.200 -0.088 0.000 0.974 255 S CB -0.259 62.921 63.200 -0.034 0.000 0.786 255 S HN 0.764 nan 8.310 nan 0.000 0.492 256 D N 0.137 120.526 120.400 -0.018 0.000 3.032 256 D HA 0.205 4.845 4.640 -0.000 0.000 0.280 256 D C 1.752 178.094 176.300 0.070 0.000 1.381 256 D CA 0.204 54.270 54.000 0.110 0.000 1.068 256 D CB -0.328 40.538 40.800 0.110 0.000 1.148 256 D HN 0.049 nan 8.370 nan 0.000 0.401 257 M N 1.624 121.223 119.600 -0.001 0.000 2.399 257 M HA -0.218 4.262 4.480 -0.000 0.000 0.263 257 M C 1.946 178.198 176.300 -0.079 0.000 1.067 257 M CA 2.294 57.580 55.300 -0.024 0.000 1.084 257 M CB -0.531 32.047 32.600 -0.036 0.000 1.252 257 M HN 0.076 nan 8.290 nan 0.000 0.454 258 A N -1.448 121.291 122.820 -0.135 0.000 1.940 258 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 258 A C 2.183 179.627 177.584 -0.234 0.000 1.176 258 A CA 2.140 54.082 52.037 -0.159 0.000 0.631 258 A CB -1.307 17.598 19.000 -0.158 0.000 0.814 258 A HN 0.839 nan 8.150 nan 0.000 0.446 259 H N -0.533 118.235 119.070 -0.503 0.000 2.270 259 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 259 H C 1.752 176.559 175.328 -0.869 0.000 1.077 259 H CA 1.990 57.569 56.048 -0.782 0.000 1.294 259 H CB -0.681 28.401 29.762 -1.134 0.000 1.371 259 H HN 0.503 nan 8.280 nan 0.000 0.491 260 F N 0.652 120.634 119.950 0.054 0.000 2.128 260 F HA -0.039 4.488 4.527 -0.000 0.000 0.295 260 F C 2.058 177.847 175.800 -0.019 0.000 1.100 260 F CA 1.066 59.054 58.000 -0.019 0.000 1.260 260 F CB -0.347 38.609 39.000 -0.073 0.000 1.009 260 F HN 0.144 nan 8.300 nan 0.000 0.476 261 D N -0.700 119.722 120.400 0.037 0.000 2.371 261 D HA -0.095 4.545 4.640 -0.000 0.000 0.234 261 D C 1.821 178.078 176.300 -0.071 0.000 1.049 261 D CA 0.258 54.253 54.000 -0.008 0.000 0.907 261 D CB -0.331 40.453 40.800 -0.026 0.000 0.891 261 D HN 0.259 nan 8.370 nan 0.000 0.531 262 C N -0.413 118.841 119.300 -0.075 0.000 2.429 262 C HA 0.048 4.508 4.460 -0.000 0.000 0.277 262 C C 2.237 177.195 174.990 -0.054 0.000 1.262 262 C CA 1.355 60.322 59.018 -0.085 0.000 1.733 262 C CB -0.885 26.783 27.740 -0.120 0.000 2.010 262 C HN 0.521 nan 8.230 nan 0.000 0.483 263 G N -2.901 105.889 108.800 -0.017 0.000 2.531 263 G HA2 0.182 4.142 3.960 -0.000 0.000 0.210 263 G HA3 0.182 4.142 3.960 -0.000 0.000 0.210 263 G C 0.853 175.796 174.900 0.072 0.000 1.547 263 G CA 0.953 46.072 45.100 0.033 0.000 0.740 263 G HN 0.543 nan 8.290 nan 0.000 0.611 264 Q N -0.540 119.317 119.800 0.094 0.000 1.901 264 Q HA -0.371 3.969 4.340 -0.000 0.000 0.222 264 Q C 1.998 178.065 176.000 0.111 0.000 2.805 264 Q CA 2.630 58.501 55.803 0.114 0.000 0.387 264 Q CB -1.043 27.765 28.738 0.117 0.000 0.556 264 Q HN 0.492 nan 8.270 nan 0.000 0.493 265 I N -0.844 119.809 120.570 0.139 0.000 2.623 265 I HA -0.190 3.980 4.170 -0.000 0.000 0.214 265 I C 2.244 178.448 176.117 0.145 0.000 1.055 265 I CA 1.007 62.398 61.300 0.151 0.000 1.386 265 I CB -0.555 37.573 38.000 0.215 0.000 1.217 265 I HN 0.234 nan 8.210 nan 0.000 0.405 266 V N 1.047 121.080 119.914 0.198 0.000 2.469 266 V HA -0.206 3.914 4.120 -0.000 0.000 0.251 266 V C 2.057 178.234 176.094 0.139 0.000 1.064 266 V CA 1.847 64.245 62.300 0.163 0.000 1.066 266 V CB -1.552 30.408 31.823 0.228 0.000 0.667 266 V HN 0.933 nan 8.190 nan 0.000 0.461 267 G N 0.106 108.990 108.800 0.139 0.000 2.480 267 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.246 267 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.246 267 G C 0.152 175.120 174.900 0.113 0.000 1.073 267 G CA 0.782 45.950 45.100 0.113 0.000 0.643 267 G HN 0.501 nan 8.290 nan 0.000 0.525 268 L N 0.588 121.885 121.223 0.123 0.000 2.334 268 L HA 0.752 5.092 4.340 -0.000 0.000 0.276 268 L C -0.837 176.118 176.870 0.141 0.000 1.014 268 L CA -0.919 53.995 54.840 0.123 0.000 0.815 268 L CB 2.038 44.162 42.059 0.108 0.000 1.268 268 L HN 0.106 nan 8.230 nan 0.000 0.428 269 D N 2.727 123.211 120.400 0.140 0.000 2.788 269 D HA 0.612 5.252 4.640 -0.000 0.000 0.247 269 D C -1.454 174.928 176.300 0.136 0.000 1.236 269 D CA -0.207 53.899 54.000 0.177 0.000 0.898 269 D CB 1.968 42.886 40.800 0.195 0.000 1.401 269 D HN 0.179 nan 8.370 nan 0.000 0.549 270 L N 2.743 124.061 121.223 0.157 0.000 2.341 270 L HA 0.518 4.858 4.340 -0.000 0.000 0.267 270 L C -0.788 176.115 176.870 0.056 0.000 1.009 270 L CA -0.661 54.227 54.840 0.080 0.000 0.819 270 L CB 2.281 44.388 42.059 0.080 0.000 1.323 270 L HN 0.438 nan 8.230 nan 0.000 0.425 271 H N 0.272 119.255 119.070 -0.144 0.000 2.589 271 H HA 0.506 5.062 4.556 -0.000 0.000 0.351 271 H C 0.101 175.437 175.328 0.013 0.000 1.074 271 H CA -0.541 55.457 56.048 -0.084 0.000 1.203 271 H CB 1.695 31.347 29.762 -0.184 0.000 1.558 271 H HN 0.313 nan 8.280 nan 0.000 0.522 272 V N 0.403 120.379 119.914 0.103 0.000 3.605 272 V HA 0.361 4.481 4.120 -0.000 0.000 0.284 272 V C 0.202 176.390 176.094 0.156 0.000 1.386 272 V CA -0.124 62.257 62.300 0.135 0.000 1.053 272 V CB 0.318 32.177 31.823 0.060 0.000 0.857 272 V HN 0.480 nan 8.190 nan 0.000 0.436 273 E N 3.005 123.299 120.200 0.156 0.000 2.249 273 E HA 0.411 4.761 4.350 -0.000 0.000 0.280 273 E C -2.725 173.799 176.600 -0.127 0.000 1.016 273 E CA -2.498 53.930 56.400 0.047 0.000 0.830 273 E CB 0.763 30.445 29.700 -0.030 0.000 1.081 273 E HN 0.225 nan 8.360 nan 0.000 0.395 274 P HA -0.100 nan 4.420 nan 0.000 0.254 274 P C -0.321 176.431 177.300 -0.912 0.000 1.186 274 P CA 0.638 62.890 63.100 -1.413 0.000 0.868 274 P CB 0.361 31.532 31.700 -0.881 0.000 0.856 275 S N 1.957 117.116 115.700 -0.901 0.000 6.019 275 S HA 0.030 4.500 4.470 -0.000 0.000 0.113 275 S C -0.013 174.623 174.600 0.060 0.000 1.136 275 S CA -0.435 57.622 58.200 -0.238 0.000 1.404 275 S CB -0.537 62.590 63.200 -0.121 0.000 2.048 275 S HN 0.261 nan 8.310 nan 0.000 0.602 276 D N 0.000 120.453 120.400 0.088 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 0.140 0.000 0.868 276 D CB 0.000 40.839 40.800 0.064 0.000 0.688 276 D HN 0.000 nan 8.370 nan 0.000 0.683