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 3g6j_1_G DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYATLPTFEQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.315 176.300 0.026 0.000 2.045 1 D CA 0.000 54.014 54.000 0.023 0.000 0.868 1 D CB 0.000 40.811 40.800 0.018 0.000 0.688 2 I N 1.496 122.085 120.570 0.032 0.000 2.337 2 I HA 0.161 4.331 4.170 0.000 0.000 0.291 2 I C -0.305 175.821 176.117 0.015 0.000 1.046 2 I CA 0.096 61.412 61.300 0.027 0.000 1.324 2 I CB 0.687 38.718 38.000 0.052 0.000 1.409 2 I HN 0.045 nan 8.210 nan 0.000 0.494 3 Q N 6.507 126.313 119.800 0.011 0.000 2.340 3 Q HA 0.567 4.907 4.340 0.000 0.000 0.268 3 Q C -0.970 175.037 176.000 0.012 0.000 1.031 3 Q CA -0.408 55.401 55.803 0.011 0.000 0.804 3 Q CB 2.180 30.927 28.738 0.016 0.000 1.286 3 Q HN 0.428 nan 8.270 nan 0.000 0.448 4 M N 1.584 121.189 119.600 0.009 0.000 2.436 4 M HA 0.557 5.037 4.480 0.000 0.000 0.331 4 M C -0.697 175.622 176.300 0.031 0.000 1.135 4 M CA -0.422 54.885 55.300 0.013 0.000 0.987 4 M CB 1.840 34.425 32.600 -0.025 0.000 1.687 4 M HN 0.483 nan 8.290 nan 0.000 0.445 5 T N 1.966 116.551 114.554 0.052 0.000 2.840 5 T HA 0.423 4.773 4.350 0.000 0.000 0.287 5 T C -0.450 174.305 174.700 0.091 0.000 0.991 5 T CA -0.654 61.485 62.100 0.065 0.000 0.964 5 T CB 2.002 70.907 68.868 0.062 0.000 0.954 5 T HN 0.609 nan 8.240 nan 0.000 0.438 6 Q N 2.335 122.195 119.800 0.101 0.000 2.230 6 Q HA 0.676 5.016 4.340 0.000 0.000 0.253 6 Q C -0.588 175.493 176.000 0.135 0.000 0.919 6 Q CA -0.541 55.350 55.803 0.147 0.000 0.908 6 Q CB 0.935 29.769 28.738 0.160 0.000 1.245 6 Q HN 0.815 nan 8.270 nan 0.000 0.437 7 S N 3.047 118.838 115.700 0.151 0.000 2.579 7 S HA 0.729 5.199 4.470 0.000 0.000 0.272 7 S C -2.888 171.776 174.600 0.108 0.000 1.141 7 S CA -1.248 57.018 58.200 0.111 0.000 0.843 7 S CB 2.056 65.308 63.200 0.085 0.000 1.122 7 S HN 0.561 nan 8.310 nan 0.000 0.468 8 P HA 0.412 nan 4.420 nan 0.000 0.282 8 P C 0.428 177.768 177.300 0.067 0.000 1.287 8 P CA -0.476 62.662 63.100 0.064 0.000 0.792 8 P CB 0.683 32.412 31.700 0.048 0.000 1.163 9 S N -1.146 114.588 115.700 0.057 0.000 2.387 9 S HA 0.017 4.487 4.470 0.000 0.000 0.226 9 S C 0.969 175.596 174.600 0.045 0.000 1.026 9 S CA 1.097 59.328 58.200 0.052 0.000 0.972 9 S CB -0.355 62.873 63.200 0.048 0.000 0.814 9 S HN 0.778 nan 8.310 nan 0.000 0.477 10 S N -0.150 115.579 115.700 0.048 0.000 2.587 10 S HA 0.698 5.168 4.470 0.000 0.000 0.269 10 S C -1.653 172.980 174.600 0.056 0.000 1.154 10 S CA -1.218 57.014 58.200 0.052 0.000 0.824 10 S CB 1.662 64.894 63.200 0.055 0.000 1.118 10 S HN 0.410 nan 8.310 nan 0.000 0.462 11 L N -2.258 119.005 121.223 0.066 0.000 2.612 11 L HA 0.924 5.264 4.340 0.000 0.000 0.256 11 L C -0.911 176.012 176.870 0.088 0.000 0.949 11 L CA -0.585 54.294 54.840 0.065 0.000 0.867 11 L CB 1.570 43.655 42.059 0.044 0.000 1.417 11 L HN 0.681 nan 8.230 nan 0.000 0.414 12 S N 0.769 116.524 115.700 0.092 0.000 2.472 12 S HA 0.982 5.452 4.470 0.000 0.000 0.303 12 S C -0.455 174.197 174.600 0.087 0.000 1.099 12 S CA 0.258 58.529 58.200 0.119 0.000 1.077 12 S CB 1.306 64.592 63.200 0.144 0.000 1.031 12 S HN 1.276 nan 8.310 nan 0.000 0.487 13 A N 2.827 125.697 122.820 0.084 0.000 2.594 13 A HA 0.822 5.142 4.320 0.000 0.000 0.291 13 A C -0.812 176.793 177.584 0.036 0.000 1.105 13 A CA -0.672 51.392 52.037 0.045 0.000 0.694 13 A CB 1.569 20.579 19.000 0.018 0.000 1.291 13 A HN 0.630 nan 8.150 nan 0.000 0.410 14 S N -0.055 115.651 115.700 0.009 0.000 2.525 14 S HA 0.502 4.972 4.470 0.000 0.000 0.290 14 S C 0.059 174.646 174.600 -0.022 0.000 1.152 14 S CA -0.531 57.663 58.200 -0.011 0.000 1.072 14 S CB 1.452 64.643 63.200 -0.015 0.000 1.027 14 S HN 0.743 nan 8.310 nan 0.000 0.500 15 V N 2.964 122.859 119.914 -0.032 0.000 2.681 15 V HA 0.253 4.373 4.120 0.000 0.000 0.306 15 V C 1.583 177.655 176.094 -0.036 0.000 1.077 15 V CA 1.837 64.117 62.300 -0.032 0.000 1.224 15 V CB -0.173 31.628 31.823 -0.037 0.000 0.879 15 V HN 1.303 nan 8.190 nan 0.000 0.494 16 G N 3.555 112.330 108.800 -0.042 0.000 2.284 16 G HA2 -0.203 3.757 3.960 0.000 0.000 0.230 16 G HA3 -0.203 3.757 3.960 0.000 0.000 0.230 16 G C 0.063 174.931 174.900 -0.053 0.000 1.021 16 G CA 0.111 45.184 45.100 -0.046 0.000 0.619 16 G HN 0.680 nan 8.290 nan 0.000 0.510 17 D N 0.256 120.626 120.400 -0.050 0.000 2.352 17 D HA 0.382 5.022 4.640 0.000 0.000 0.238 17 D C 0.925 177.177 176.300 -0.080 0.000 1.286 17 D CA 0.066 54.033 54.000 -0.054 0.000 0.923 17 D CB 0.317 41.093 40.800 -0.040 0.000 1.146 17 D HN 0.433 nan 8.370 nan 0.000 0.471 18 R N 0.979 121.430 120.500 -0.081 0.000 2.239 18 R HA 0.320 4.660 4.340 0.000 0.000 0.332 18 R C -1.337 174.896 176.300 -0.111 0.000 0.988 18 R CA -0.543 55.492 56.100 -0.109 0.000 0.859 18 R CB 0.249 30.490 30.300 -0.097 0.000 1.148 18 R HN 0.129 nan 8.270 nan 0.000 0.482 19 V N 3.710 123.537 119.914 -0.146 0.000 2.614 19 V HA 0.201 4.321 4.120 0.000 0.000 0.291 19 V C 0.542 176.527 176.094 -0.181 0.000 1.049 19 V CA 0.069 62.279 62.300 -0.150 0.000 1.038 19 V CB 1.449 33.162 31.823 -0.184 0.000 0.980 19 V HN 0.841 nan 8.190 nan 0.000 0.481 20 T N 5.544 120.010 114.554 -0.147 0.000 2.937 20 T HA 0.672 5.022 4.350 0.000 0.000 0.297 20 T C -1.062 173.562 174.700 -0.127 0.000 0.991 20 T CA -0.435 61.572 62.100 -0.155 0.000 0.990 20 T CB 0.614 69.415 68.868 -0.111 0.000 0.991 20 T HN 0.372 nan 8.240 nan 0.000 0.440 21 I N 4.297 124.758 120.570 -0.182 0.000 2.530 21 I HA 0.606 4.776 4.170 0.000 0.000 0.297 21 I C 0.368 176.465 176.117 -0.034 0.000 1.011 21 I CA -0.883 60.358 61.300 -0.099 0.000 1.107 21 I CB 2.550 40.466 38.000 -0.139 0.000 1.285 21 I HN 0.858 nan 8.210 nan 0.000 0.436 22 T N 1.345 115.990 114.554 0.151 0.000 2.907 22 T HA 0.566 4.916 4.350 0.000 0.000 0.292 22 T C -1.039 173.900 174.700 0.398 0.000 1.043 22 T CA -0.712 61.547 62.100 0.264 0.000 1.003 22 T CB 1.711 70.668 68.868 0.149 0.000 1.084 22 T HN 0.610 nan 8.240 nan 0.000 0.483 23 c N 2.171 121.048 118.600 0.463 0.000 2.441 23 c HA 0.786 5.356 4.570 0.000 0.000 0.318 23 c C -0.166 174.109 174.090 0.309 0.000 1.222 23 c CA -0.629 55.899 56.329 0.331 0.000 1.474 23 c CB 0.801 43.433 42.510 0.203 0.000 2.125 23 c HN 1.044 nan 8.230 nan 0.000 0.479 24 R N 3.094 123.712 120.500 0.197 0.000 2.562 24 R HA 0.745 5.085 4.340 0.000 0.000 0.298 24 R C -0.698 175.680 176.300 0.130 0.000 0.961 24 R CA -0.198 55.996 56.100 0.156 0.000 0.881 24 R CB 1.688 32.045 30.300 0.095 0.000 1.159 24 R HN 0.852 nan 8.270 nan 0.000 0.450 25 A N 1.521 124.420 122.820 0.133 0.000 2.324 25 A HA 0.279 4.599 4.320 0.000 0.000 0.330 25 A C 0.916 178.521 177.584 0.035 0.000 1.165 25 A CA -0.454 51.634 52.037 0.084 0.000 0.813 25 A CB 1.398 20.471 19.000 0.121 0.000 1.197 25 A HN 0.909 nan 8.150 nan 0.000 0.484 26 S N 0.907 116.616 115.700 0.015 0.000 2.423 26 S HA -0.046 4.424 4.470 0.000 0.000 0.231 26 S C 0.711 175.307 174.600 -0.007 0.000 1.014 26 S CA 1.223 59.427 58.200 0.007 0.000 0.965 26 S CB -0.396 62.809 63.200 0.008 0.000 0.785 26 S HN 0.978 nan 8.310 nan 0.000 0.495 27 Q N -0.346 119.437 119.800 -0.027 0.000 2.687 27 Q HA 0.407 4.747 4.340 0.000 0.000 0.305 27 Q C -1.713 174.231 176.000 -0.094 0.000 1.006 27 Q CA -1.030 54.744 55.803 -0.048 0.000 0.763 27 Q CB 0.411 29.124 28.738 -0.041 0.000 1.506 27 Q HN 0.067 nan 8.270 nan 0.000 0.459 28 D N 0.420 120.753 120.400 -0.111 0.000 2.417 28 D HA 0.099 4.739 4.640 0.000 0.000 0.250 28 D C -0.182 175.892 176.300 -0.377 0.000 1.166 28 D CA 0.203 54.116 54.000 -0.145 0.000 0.881 28 D CB 1.392 42.142 40.800 -0.085 0.000 1.164 28 D HN 0.390 nan 8.370 nan 0.000 0.467 29 V N 3.270 122.986 119.914 -0.330 0.000 3.253 29 V HA -0.037 4.083 4.120 0.000 0.000 0.320 29 V C 1.303 177.328 176.094 -0.115 0.000 1.442 29 V CA 0.637 62.561 62.300 -0.628 0.000 1.097 29 V CB -0.573 31.061 31.823 -0.315 0.000 1.008 29 V HN 0.889 nan 8.190 nan 0.000 0.463 30 S N 0.997 116.718 115.700 0.036 0.000 4.155 30 S HA -0.441 4.030 4.470 0.000 0.000 0.542 30 S C 1.106 175.882 174.600 0.294 0.000 1.863 30 S CA 2.139 60.434 58.200 0.159 0.000 4.239 30 S CB -1.446 61.861 63.200 0.178 0.000 0.331 30 S HN 0.427 nan 8.310 nan 0.000 0.461 31 T N 1.379 116.081 114.554 0.247 0.000 3.091 31 T HA 0.667 5.017 4.350 0.000 0.000 0.277 31 T C 0.596 175.365 174.700 0.116 0.000 0.996 31 T CA 0.378 62.629 62.100 0.252 0.000 0.897 31 T CB 0.141 69.127 68.868 0.198 0.000 1.109 31 T HN 1.146 nan 8.240 nan 0.000 0.534 32 A N 1.657 124.521 122.820 0.074 0.000 2.810 32 A HA 0.522 4.842 4.320 0.000 0.000 0.247 32 A C 0.201 177.682 177.584 -0.172 0.000 1.576 32 A CA -0.014 52.028 52.037 0.008 0.000 1.294 32 A CB -0.644 18.433 19.000 0.129 0.000 0.976 32 A HN 0.304 nan 8.150 nan 0.000 0.631 33 V N -0.289 119.458 119.914 -0.279 0.000 2.680 33 V HA 0.811 4.931 4.120 0.000 0.000 0.309 33 V C 0.183 176.129 176.094 -0.247 0.000 1.052 33 V CA -0.226 61.801 62.300 -0.455 0.000 0.908 33 V CB 1.703 32.948 31.823 -0.964 0.000 1.001 33 V HN 0.667 nan 8.190 nan 0.000 0.431 34 A N 2.895 125.541 122.820 -0.291 0.000 2.475 34 A HA 0.892 5.212 4.320 0.000 0.000 0.301 34 A C -1.986 175.435 177.584 -0.270 0.000 1.059 34 A CA -0.562 51.384 52.037 -0.152 0.000 0.710 34 A CB 1.292 20.254 19.000 -0.063 0.000 1.288 34 A HN 0.768 nan 8.150 nan 0.000 0.408 35 W N 0.079 121.317 121.300 -0.104 0.000 2.666 35 W HA 0.701 5.361 4.660 0.000 0.000 0.334 35 W C -1.054 175.359 176.519 -0.175 0.000 1.051 35 W CA 0.001 57.367 57.345 0.035 0.000 1.224 35 W CB 1.503 31.022 29.460 0.099 0.000 1.405 35 W HN 0.610 nan 8.180 nan 0.000 0.513 36 Y N 0.935 121.524 120.300 0.483 0.000 2.477 36 Y HA 0.339 4.889 4.550 0.000 0.000 0.347 36 Y C -0.073 176.033 175.900 0.343 0.000 0.981 36 Y CA -1.360 56.947 58.100 0.345 0.000 1.033 36 Y CB 2.174 40.823 38.460 0.316 0.000 1.245 36 Y HN 0.309 nan 8.280 nan 0.000 0.455 37 Q N 2.768 122.743 119.800 0.291 0.000 2.282 37 Q HA 0.393 4.733 4.340 0.000 0.000 0.260 37 Q C -1.390 174.599 176.000 -0.018 0.000 0.964 37 Q CA -0.810 54.980 55.803 -0.023 0.000 0.880 37 Q CB 1.710 30.423 28.738 -0.041 0.000 1.286 37 Q HN 0.778 nan 8.270 nan 0.000 0.445 38 Q N 3.382 123.097 119.800 -0.142 0.000 2.337 38 Q HA 0.303 4.643 4.340 0.000 0.000 0.260 38 Q C -1.501 174.419 176.000 -0.132 0.000 0.982 38 Q CA -0.631 55.141 55.803 -0.051 0.000 0.734 38 Q CB 1.306 30.096 28.738 0.087 0.000 1.272 38 Q HN 0.469 nan 8.270 nan 0.000 0.461 39 K N 3.798 124.150 120.400 -0.080 0.000 2.295 39 K HA 0.283 4.603 4.320 0.000 0.000 0.270 39 K C -2.345 174.257 176.600 0.004 0.000 1.011 39 K CA -1.282 54.984 56.287 -0.035 0.000 0.953 39 K CB 0.513 33.034 32.500 0.035 0.000 0.956 39 K HN 0.402 nan 8.250 nan 0.000 0.477 40 P HA 0.049 nan 4.420 nan 0.000 0.271 40 P C 0.036 177.370 177.300 0.057 0.000 1.220 40 P CA 0.184 63.326 63.100 0.069 0.000 0.768 40 P CB 0.753 32.547 31.700 0.156 0.000 0.848 41 G N 1.852 110.671 108.800 0.032 0.000 2.198 41 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 41 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 41 G C -0.108 174.798 174.900 0.010 0.000 1.042 41 G CA 0.035 45.146 45.100 0.020 0.000 0.791 41 G HN 0.647 nan 8.290 nan 0.000 0.502 42 K N -1.020 119.381 120.400 0.001 0.000 2.536 42 K HA 0.706 5.026 4.320 0.000 0.000 0.269 42 K C 0.041 176.628 176.600 -0.023 0.000 0.965 42 K CA -0.407 55.878 56.287 -0.005 0.000 0.860 42 K CB 2.026 34.531 32.500 0.008 0.000 1.423 42 K HN 0.669 nan 8.250 nan 0.000 0.438 43 A N 2.264 125.069 122.820 -0.026 0.000 2.388 43 A HA 0.431 4.751 4.320 0.000 0.000 0.257 43 A C -2.281 175.285 177.584 -0.030 0.000 1.095 43 A CA -0.940 51.069 52.037 -0.046 0.000 0.791 43 A CB -0.524 18.452 19.000 -0.040 0.000 1.029 43 A HN 0.302 nan 8.150 nan 0.000 0.489 44 P HA 0.172 nan 4.420 nan 0.000 0.269 44 P C -0.490 176.860 177.300 0.084 0.000 1.215 44 P CA -0.149 62.959 63.100 0.014 0.000 0.780 44 P CB 0.477 32.144 31.700 -0.056 0.000 0.898 45 K N 2.333 122.810 120.400 0.128 0.000 2.270 45 K HA 0.367 4.687 4.320 0.000 0.000 0.255 45 K C -1.076 175.589 176.600 0.108 0.000 0.936 45 K CA -0.982 55.363 56.287 0.096 0.000 0.809 45 K CB 1.266 33.797 32.500 0.051 0.000 1.131 45 K HN 0.323 nan 8.250 nan 0.000 0.427 46 L N 5.524 126.729 121.223 -0.031 0.000 2.331 46 L HA 0.202 4.542 4.340 0.000 0.000 0.278 46 L C 0.203 176.982 176.870 -0.153 0.000 1.106 46 L CA 0.476 55.144 54.840 -0.288 0.000 0.824 46 L CB 0.504 42.197 42.059 -0.609 0.000 1.142 46 L HN 0.823 nan 8.230 nan 0.000 0.443 47 L N 4.511 125.663 121.223 -0.117 0.000 2.488 47 L HA 0.336 4.676 4.340 0.000 0.000 0.186 47 L C -0.021 176.934 176.870 0.141 0.000 1.124 47 L CA -0.067 54.779 54.840 0.011 0.000 0.838 47 L CB 0.111 42.172 42.059 0.003 0.000 1.107 47 L HN 0.438 nan 8.230 nan 0.000 0.494 48 I N -0.319 120.348 120.570 0.160 0.000 2.569 48 I HA 0.313 4.484 4.170 0.000 0.000 0.296 48 I C -1.014 175.246 176.117 0.239 0.000 1.028 48 I CA -0.614 60.823 61.300 0.227 0.000 1.082 48 I CB 1.684 39.842 38.000 0.264 0.000 1.264 48 I HN 0.080 nan 8.210 nan 0.000 0.429 49 Y N 1.585 121.974 120.300 0.148 0.000 2.605 49 Y HA 0.574 5.124 4.550 0.000 0.000 0.343 49 Y C 0.650 176.643 175.900 0.154 0.000 1.036 49 Y CA -1.664 56.482 58.100 0.077 0.000 1.065 49 Y CB 1.295 39.762 38.460 0.011 0.000 1.288 49 Y HN 0.631 nan 8.280 nan 0.000 0.481 50 S N 0.803 116.578 115.700 0.125 0.000 3.682 50 S HA -0.118 4.352 4.470 0.000 0.000 0.354 50 S C 0.952 175.650 174.600 0.165 0.000 1.034 50 S CA 1.449 59.684 58.200 0.059 0.000 1.084 50 S CB -1.714 61.384 63.200 -0.171 0.000 0.903 50 S HN 2.585 nan 8.310 nan 0.000 0.470 51 A N -1.218 121.707 122.820 0.175 0.000 2.079 51 A HA -0.294 4.026 4.320 0.000 0.000 0.230 51 A C 1.640 179.398 177.584 0.290 0.000 0.537 51 A CA 2.218 54.430 52.037 0.293 0.000 1.134 51 A CB -2.483 16.741 19.000 0.373 0.000 1.423 51 A HN 2.208 nan 8.150 nan 0.000 0.706 52 S N -2.430 113.401 115.700 0.218 0.000 2.817 52 S HA 0.591 5.061 4.470 0.000 0.000 0.262 52 S C -0.037 174.520 174.600 -0.071 0.000 1.051 52 S CA 0.232 58.476 58.200 0.073 0.000 1.185 52 S CB 0.022 63.219 63.200 -0.005 0.000 1.152 52 S HN 0.740 nan 8.310 nan 0.000 0.653 53 F N 2.653 122.450 119.950 -0.256 0.000 2.420 53 F HA 0.572 5.099 4.527 0.000 0.000 0.352 53 F C 0.046 175.677 175.800 -0.281 0.000 1.108 53 F CA -1.323 56.433 58.000 -0.407 0.000 1.162 53 F CB 1.054 39.503 39.000 -0.919 0.000 1.118 53 F HN 0.124 nan 8.300 nan 0.000 0.510 54 L N 6.443 127.696 121.223 0.049 0.000 2.278 54 L HA 0.246 4.586 4.340 0.000 0.000 0.287 54 L C -0.713 176.337 176.870 0.300 0.000 1.072 54 L CA -0.587 54.346 54.840 0.155 0.000 0.819 54 L CB -0.433 41.679 42.059 0.089 0.000 1.176 54 L HN 0.469 nan 8.230 nan 0.000 0.435 55 Y N 3.859 124.313 120.300 0.256 0.000 2.597 55 Y HA 0.063 4.613 4.550 0.000 0.000 0.336 55 Y C 0.959 176.942 175.900 0.139 0.000 1.216 55 Y CA 0.463 58.719 58.100 0.261 0.000 1.463 55 Y CB 0.654 39.212 38.460 0.163 0.000 1.303 55 Y HN 0.782 nan 8.280 nan 0.000 0.576 56 S N 3.955 119.301 115.700 -0.591 0.000 2.575 56 S HA 0.308 4.778 4.470 0.000 0.000 0.295 56 S C 1.069 175.469 174.600 -0.334 0.000 1.267 56 S CA 0.990 58.935 58.200 -0.424 0.000 1.074 56 S CB -0.777 62.143 63.200 -0.467 0.000 0.829 56 S HN 1.543 nan 8.310 nan 0.000 0.497 57 G N 3.033 111.759 108.800 -0.124 0.000 2.213 57 G HA2 -0.231 3.729 3.960 0.000 0.000 0.236 57 G HA3 -0.231 3.729 3.960 0.000 0.000 0.236 57 G C 0.116 175.020 174.900 0.007 0.000 0.991 57 G CA -0.014 45.056 45.100 -0.050 0.000 0.629 57 G HN 1.008 nan 8.290 nan 0.000 0.517 58 V N 4.053 123.983 119.914 0.027 0.000 2.555 58 V HA 0.408 4.529 4.120 0.000 0.000 0.286 58 V C -0.806 175.342 176.094 0.089 0.000 1.044 58 V CA -0.939 61.384 62.300 0.038 0.000 1.026 58 V CB 1.060 32.901 31.823 0.031 0.000 0.981 58 V HN 0.313 nan 8.190 nan 0.000 0.480 59 P HA 0.086 nan 4.420 nan 0.000 0.269 59 P C 0.702 178.132 177.300 0.217 0.000 1.215 59 P CA -0.133 63.074 63.100 0.179 0.000 0.780 59 P CB 0.620 32.454 31.700 0.224 0.000 0.898 60 S N 1.735 117.510 115.700 0.123 0.000 2.515 60 S HA -0.128 4.342 4.470 0.000 0.000 0.231 60 S C 1.589 176.225 174.600 0.059 0.000 0.987 60 S CA 0.194 58.444 58.200 0.085 0.000 0.936 60 S CB -0.727 62.495 63.200 0.036 0.000 0.766 60 S HN 0.580 nan 8.310 nan 0.000 0.528 61 R N 0.296 120.820 120.500 0.040 0.000 2.152 61 R HA 0.062 4.402 4.340 0.000 0.000 0.232 61 R C -0.220 175.962 176.300 -0.196 0.000 1.117 61 R CA 0.513 56.553 56.100 -0.101 0.000 0.981 61 R CB -0.772 29.423 30.300 -0.176 0.000 0.870 61 R HN 0.390 nan 8.270 nan 0.000 0.451 62 F N 1.750 121.675 119.950 -0.041 0.000 2.467 62 F HA 0.207 4.734 4.527 0.000 0.000 0.362 62 F C 0.617 176.374 175.800 -0.071 0.000 1.090 62 F CA 0.110 58.072 58.000 -0.064 0.000 1.202 62 F CB 1.367 40.357 39.000 -0.016 0.000 1.113 62 F HN 0.005 nan 8.300 nan 0.000 0.541 63 S N 2.372 118.088 115.700 0.026 0.000 2.549 63 S HA 0.872 5.343 4.470 0.000 0.000 0.280 63 S C -0.614 173.938 174.600 -0.080 0.000 1.109 63 S CA -0.485 57.697 58.200 -0.030 0.000 0.905 63 S CB 1.663 64.819 63.200 -0.074 0.000 1.081 63 S HN 0.905 nan 8.310 nan 0.000 0.477 64 G N 1.284 110.059 108.800 -0.042 0.000 2.542 64 G HA2 0.695 4.655 3.960 0.000 0.000 0.311 64 G HA3 0.695 4.655 3.960 0.000 0.000 0.311 64 G C -0.694 174.229 174.900 0.038 0.000 1.298 64 G CA -0.228 44.864 45.100 -0.012 0.000 0.973 64 G HN 1.366 nan 8.290 nan 0.000 0.487 65 S N -0.107 115.649 115.700 0.093 0.000 2.705 65 S HA 0.952 5.422 4.470 0.000 0.000 0.280 65 S C -0.023 174.690 174.600 0.189 0.000 1.174 65 S CA 0.169 58.428 58.200 0.099 0.000 0.823 65 S CB 1.558 64.768 63.200 0.017 0.000 1.162 65 S HN 2.684 nan 8.310 nan 0.000 0.487 66 G N -0.148 108.695 108.800 0.072 0.000 2.629 66 G HA2 0.441 4.401 3.960 0.000 0.000 0.686 66 G HA3 0.441 4.401 3.960 0.000 0.000 0.686 66 G C -0.497 174.302 174.900 -0.168 0.000 1.232 66 G CA 0.079 45.113 45.100 -0.110 0.000 0.803 66 G HN 2.390 nan 8.290 nan 0.000 0.638 67 S N 0.106 115.508 115.700 -0.497 0.000 2.542 67 S HA 0.951 5.422 4.470 0.000 0.000 0.276 67 S C 0.919 175.275 174.600 -0.406 0.000 1.148 67 S CA 0.851 58.875 58.200 -0.294 0.000 0.886 67 S CB 1.434 64.610 63.200 -0.039 0.000 1.109 67 S HN 3.190 nan 8.310 nan 0.000 0.458 68 G N 2.338 111.040 108.800 -0.164 0.000 4.315 68 G HA2 -0.277 3.683 3.960 0.000 0.000 0.280 68 G HA3 -0.277 3.683 3.960 0.000 0.000 0.280 68 G C 0.785 175.633 174.900 -0.087 0.000 1.649 68 G CA 1.005 46.044 45.100 -0.101 0.000 1.108 68 G HN 2.214 nan 8.290 nan 0.000 0.667 69 T N -2.014 112.425 114.554 -0.192 0.000 3.043 69 T HA 0.470 4.820 4.350 0.000 0.000 0.272 69 T C -0.105 174.522 174.700 -0.122 0.000 0.990 69 T CA 0.907 62.966 62.100 -0.070 0.000 0.897 69 T CB 0.910 69.752 68.868 -0.045 0.000 1.111 69 T HN 0.488 nan 8.240 nan 0.000 0.529 70 D N 0.630 120.764 120.400 -0.444 0.000 2.787 70 D HA 0.564 5.204 4.640 0.000 0.000 0.246 70 D C -1.525 174.384 176.300 -0.652 0.000 1.150 70 D CA -0.285 53.523 54.000 -0.319 0.000 0.864 70 D CB 2.060 42.752 40.800 -0.179 0.000 1.481 70 D HN 0.180 nan 8.370 nan 0.000 0.509 71 F N 0.090 120.121 119.950 0.135 0.000 2.588 71 F HA 0.445 4.972 4.527 0.000 0.000 0.310 71 F C 0.220 176.192 175.800 0.286 0.000 1.082 71 F CA -0.539 57.598 58.000 0.228 0.000 0.929 71 F CB 2.568 41.744 39.000 0.293 0.000 1.254 71 F HN -0.080 nan 8.300 nan 0.000 0.455 72 T N 3.347 118.126 114.554 0.375 0.000 2.971 72 T HA 0.424 4.774 4.350 0.000 0.000 0.304 72 T C -1.307 173.250 174.700 -0.237 0.000 1.038 72 T CA -0.523 61.626 62.100 0.082 0.000 1.007 72 T CB 1.623 70.491 68.868 -0.000 0.000 1.055 72 T HN 0.489 nan 8.240 nan 0.000 0.451 73 L N 3.113 123.897 121.223 -0.732 0.000 2.289 73 L HA 0.640 4.981 4.340 0.000 0.000 0.285 73 L C -0.608 175.962 176.870 -0.500 0.000 1.049 73 L CA -0.308 53.971 54.840 -0.935 0.000 0.804 73 L CB 1.210 42.325 42.059 -1.574 0.000 1.195 73 L HN 0.690 nan 8.230 nan 0.000 0.428 74 T N 5.693 120.032 114.554 -0.359 0.000 2.906 74 T HA 0.446 4.796 4.350 0.000 0.000 0.302 74 T C -0.092 174.418 174.700 -0.316 0.000 1.002 74 T CA -0.291 61.640 62.100 -0.282 0.000 0.988 74 T CB 0.935 69.685 68.868 -0.196 0.000 0.972 74 T HN 0.346 nan 8.240 nan 0.000 0.447 75 I N 3.369 123.700 120.570 -0.398 0.000 2.308 75 I HA 0.111 4.281 4.170 0.000 0.000 0.293 75 I C 1.817 177.722 176.117 -0.353 0.000 1.078 75 I CA -0.297 60.680 61.300 -0.538 0.000 1.292 75 I CB 1.093 38.724 38.000 -0.615 0.000 1.423 75 I HN 0.745 nan 8.210 nan 0.000 0.493 76 S N 3.213 118.731 115.700 -0.303 0.000 2.387 76 S HA -0.072 4.398 4.470 0.000 0.000 0.226 76 S C 1.003 175.503 174.600 -0.167 0.000 1.026 76 S CA 0.430 58.513 58.200 -0.194 0.000 0.972 76 S CB 0.129 63.239 63.200 -0.150 0.000 0.814 76 S HN 0.566 nan 8.310 nan 0.000 0.477 77 S N 1.092 116.680 115.700 -0.188 0.000 2.652 77 S HA 0.518 4.989 4.470 0.000 0.000 0.252 77 S C -0.893 173.622 174.600 -0.142 0.000 1.219 77 S CA -0.845 57.275 58.200 -0.134 0.000 1.151 77 S CB 0.382 63.523 63.200 -0.098 0.000 1.080 77 S HN 0.445 nan 8.310 nan 0.000 0.481 78 L N 4.779 125.928 121.223 -0.123 0.000 2.490 78 L HA 0.422 4.762 4.340 0.000 0.000 0.274 78 L C -0.142 176.698 176.870 -0.050 0.000 1.201 78 L CA 1.171 55.951 54.840 -0.100 0.000 0.869 78 L CB 0.535 42.555 42.059 -0.066 0.000 1.123 78 L HN 0.602 nan 8.230 nan 0.000 0.484 79 Q N 5.480 125.270 119.800 -0.016 0.000 2.399 79 Q HA 0.409 4.749 4.340 0.000 0.000 0.276 79 Q C -1.929 174.101 176.000 0.051 0.000 1.098 79 Q CA -1.947 53.866 55.803 0.016 0.000 0.827 79 Q CB 1.156 29.915 28.738 0.035 0.000 1.386 79 Q HN 0.353 nan 8.270 nan 0.000 0.443 80 P HA -0.223 nan 4.420 nan 0.000 0.217 80 P C 0.877 178.231 177.300 0.090 0.000 1.151 80 P CA 1.555 64.676 63.100 0.036 0.000 0.849 80 P CB 0.336 32.035 31.700 -0.003 0.000 0.787 81 E N -0.918 119.344 120.200 0.103 0.000 2.502 81 E HA -0.103 4.247 4.350 0.000 0.000 0.194 81 E C 0.241 176.969 176.600 0.213 0.000 1.062 81 E CA 0.741 57.226 56.400 0.142 0.000 0.867 81 E CB -0.698 29.070 29.700 0.113 0.000 0.888 81 E HN 0.256 nan 8.360 nan 0.000 0.510 82 D N 0.824 121.367 120.400 0.238 0.000 2.328 82 D HA 0.011 4.652 4.640 0.000 0.000 0.226 82 D C -0.047 176.449 176.300 0.327 0.000 1.066 82 D CA -0.155 54.044 54.000 0.331 0.000 0.861 82 D CB -0.526 40.442 40.800 0.279 0.000 0.912 82 D HN 0.167 nan 8.370 nan 0.000 0.521 83 F N 2.077 122.107 119.950 0.135 0.000 2.569 83 F HA 0.239 4.766 4.527 0.000 0.000 0.395 83 F C 0.293 176.127 175.800 0.057 0.000 1.028 83 F CA -0.205 57.853 58.000 0.098 0.000 1.158 83 F CB 0.105 39.131 39.000 0.044 0.000 1.023 83 F HN 0.000 nan 8.300 nan 0.000 0.547 84 A N 3.703 126.108 122.820 -0.691 0.000 2.410 84 A HA 0.605 4.925 4.320 0.000 0.000 0.300 84 A C -1.002 176.209 177.584 -0.623 0.000 1.077 84 A CA -0.738 50.882 52.037 -0.695 0.000 0.610 84 A CB 0.651 19.286 19.000 -0.608 0.000 1.371 84 A HN 0.517 nan 8.150 nan 0.000 0.510 85 T N 0.939 115.151 114.554 -0.570 0.000 2.792 85 T HA 0.646 4.996 4.350 0.000 0.000 0.280 85 T C -1.400 172.921 174.700 -0.630 0.000 0.990 85 T CA 0.151 61.966 62.100 -0.474 0.000 0.960 85 T CB 0.474 69.122 68.868 -0.367 0.000 0.939 85 T HN 0.374 nan 8.240 nan 0.000 0.439 86 Y N 1.578 121.716 120.300 -0.270 0.000 2.387 86 Y HA 0.598 5.148 4.550 0.000 0.000 0.336 86 Y C -0.508 175.306 175.900 -0.143 0.000 1.067 86 Y CA -0.951 57.122 58.100 -0.044 0.000 1.114 86 Y CB 1.254 39.788 38.460 0.123 0.000 1.208 86 Y HN 0.578 nan 8.280 nan 0.000 0.458 87 Y N 1.004 121.604 120.300 0.500 0.000 2.462 87 Y HA 0.503 5.053 4.550 0.000 0.000 0.346 87 Y C -0.298 175.794 175.900 0.320 0.000 0.976 87 Y CA -1.313 57.017 58.100 0.383 0.000 1.044 87 Y CB 1.709 40.358 38.460 0.316 0.000 1.230 87 Y HN 0.719 nan 8.280 nan 0.000 0.455 88 c N 4.194 122.845 118.600 0.086 0.000 2.355 88 c HA 0.674 5.244 4.570 0.000 0.000 0.332 88 c C -0.811 173.105 174.090 -0.289 0.000 1.255 88 c CA -0.167 55.801 56.329 -0.602 0.000 1.792 88 c CB 0.726 42.577 42.510 -1.098 0.000 2.300 88 c HN 0.872 nan 8.230 nan 0.000 0.515 89 Q N 4.758 124.327 119.800 -0.386 0.000 2.274 89 Q HA 0.312 4.652 4.340 0.000 0.000 0.268 89 Q C -1.319 174.439 176.000 -0.403 0.000 1.015 89 Q CA -0.125 55.399 55.803 -0.466 0.000 0.775 89 Q CB 2.007 30.370 28.738 -0.626 0.000 1.256 89 Q HN 0.964 nan 8.270 nan 0.000 0.442 90 Q N 2.367 121.952 119.800 -0.359 0.000 2.222 90 Q HA 0.402 4.742 4.340 0.000 0.000 0.252 90 Q C -1.025 174.863 176.000 -0.186 0.000 0.926 90 Q CA -0.155 55.494 55.803 -0.257 0.000 0.899 90 Q CB 1.551 30.172 28.738 -0.196 0.000 1.250 90 Q HN 0.660 nan 8.270 nan 0.000 0.441 91 S N 2.793 118.431 115.700 -0.102 0.000 2.730 91 S HA 0.087 4.558 4.470 0.000 0.000 0.244 91 S C 0.557 175.156 174.600 -0.002 0.000 1.022 91 S CA -0.351 57.809 58.200 -0.067 0.000 1.014 91 S CB -0.117 63.044 63.200 -0.066 0.000 0.963 91 S HN 0.656 nan 8.310 nan 0.000 0.540 92 Y N 2.990 123.237 120.300 -0.088 0.000 2.269 92 Y HA 0.417 4.967 4.550 0.000 0.000 0.294 92 Y C 1.315 177.189 175.900 -0.043 0.000 1.120 92 Y CA 0.543 58.612 58.100 -0.052 0.000 1.159 92 Y CB -0.318 38.119 38.460 -0.037 0.000 1.024 92 Y HN 0.336 nan 8.280 nan 0.000 0.532 93 A N -0.367 122.519 122.820 0.110 0.000 2.346 93 A HA 0.148 4.468 4.320 0.000 0.000 0.252 93 A C 1.508 179.072 177.584 -0.035 0.000 1.089 93 A CA 0.437 52.497 52.037 0.039 0.000 0.797 93 A CB -0.133 18.891 19.000 0.039 0.000 1.047 93 A HN 0.429 nan 8.150 nan 0.000 0.494 94 T N 0.508 115.039 114.554 -0.037 0.000 2.720 94 T HA -0.046 4.304 4.350 0.000 0.000 0.268 94 T C 0.587 175.261 174.700 -0.042 0.000 1.037 94 T CA 1.246 63.318 62.100 -0.047 0.000 1.144 94 T CB -0.509 68.337 68.868 -0.036 0.000 0.864 94 T HN 0.402 nan 8.240 nan 0.000 0.444 95 L N 3.274 124.477 121.223 -0.033 0.000 2.272 95 L HA 0.404 4.744 4.340 0.000 0.000 0.289 95 L C -2.288 174.550 176.870 -0.052 0.000 1.032 95 L CA -2.367 52.451 54.840 -0.038 0.000 0.810 95 L CB 0.929 42.972 42.059 -0.026 0.000 1.205 95 L HN -0.017 nan 8.230 nan 0.000 0.422 96 P HA 0.271 nan 4.420 nan 0.000 0.276 96 P C -0.725 176.486 177.300 -0.148 0.000 1.244 96 P CA -0.253 62.768 63.100 -0.132 0.000 0.801 96 P CB 1.566 33.165 31.700 -0.168 0.000 1.006 97 T N -1.638 112.786 114.554 -0.217 0.000 2.903 97 T HA 0.655 5.005 4.350 0.000 0.000 0.299 97 T C -0.749 173.749 174.700 -0.337 0.000 1.093 97 T CA -0.604 61.395 62.100 -0.168 0.000 1.002 97 T CB 0.643 69.468 68.868 -0.072 0.000 1.127 97 T HN 0.079 nan 8.240 nan 0.000 0.488 98 F N 1.229 121.104 119.950 -0.125 0.000 2.425 98 F HA 0.631 5.159 4.527 0.000 0.000 0.331 98 F C 0.965 176.741 175.800 -0.040 0.000 1.085 98 F CA -0.837 57.088 58.000 -0.124 0.000 1.028 98 F CB 1.254 40.105 39.000 -0.248 0.000 1.177 98 F HN 0.514 nan 8.300 nan 0.000 0.487 99 E N 0.740 121.066 120.200 0.211 0.000 2.561 99 E HA 0.070 4.420 4.350 0.000 0.000 0.254 99 E C 1.094 177.855 176.600 0.268 0.000 1.213 99 E CA -0.390 56.114 56.400 0.174 0.000 0.995 99 E CB 0.235 29.999 29.700 0.107 0.000 1.233 99 E HN 0.604 nan 8.360 nan 0.000 0.556 100 Q N 0.476 120.390 119.800 0.191 0.000 2.170 100 Q HA -0.064 4.276 4.340 0.000 0.000 0.203 100 Q C 0.339 176.468 176.000 0.216 0.000 0.976 100 Q CA 1.470 57.384 55.803 0.185 0.000 0.858 100 Q CB -0.256 28.551 28.738 0.115 0.000 0.907 100 Q HN 0.608 nan 8.270 nan 0.000 0.433 101 G N -0.118 108.777 108.800 0.158 0.000 2.663 101 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 101 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 101 G C -0.922 173.940 174.900 -0.063 0.000 1.246 101 G CA -0.239 44.807 45.100 -0.090 0.000 0.795 101 G HN 0.257 nan 8.290 nan 0.000 0.627 102 T N 1.381 115.889 114.554 -0.077 0.000 2.791 102 T HA 0.520 4.870 4.350 0.000 0.000 0.288 102 T C 0.267 174.963 174.700 -0.007 0.000 0.999 102 T CA -0.532 61.581 62.100 0.021 0.000 0.952 102 T CB 1.574 70.508 68.868 0.110 0.000 0.938 102 T HN 0.673 nan 8.240 nan 0.000 0.444 103 K N 3.403 123.794 120.400 -0.015 0.000 2.285 103 K HA 0.476 4.796 4.320 0.000 0.000 0.286 103 K C -0.745 175.871 176.600 0.027 0.000 1.072 103 K CA -0.443 55.820 56.287 -0.041 0.000 0.913 103 K CB 0.459 32.943 32.500 -0.026 0.000 1.067 103 K HN 0.332 nan 8.250 nan 0.000 0.479 104 V N 4.474 124.408 119.914 0.034 0.000 2.394 104 V HA 0.250 4.370 4.120 0.000 0.000 0.282 104 V C -0.057 176.118 176.094 0.134 0.000 1.031 104 V CA -0.533 61.834 62.300 0.112 0.000 0.881 104 V CB 1.348 33.303 31.823 0.220 0.000 0.982 104 V HN 0.800 nan 8.190 nan 0.000 0.451 105 E N 3.883 124.211 120.200 0.213 0.000 2.256 105 E HA 0.479 4.829 4.350 0.000 0.000 0.267 105 E C -1.436 175.327 176.600 0.272 0.000 0.892 105 E CA -0.821 55.784 56.400 0.342 0.000 0.775 105 E CB 1.950 31.838 29.700 0.314 0.000 1.207 105 E HN 0.413 nan 8.360 nan 0.000 0.420 106 I N 3.118 123.854 120.570 0.276 0.000 2.353 106 I HA 0.274 4.444 4.170 0.000 0.000 0.293 106 I C 0.305 176.503 176.117 0.134 0.000 0.992 106 I CA -0.339 61.049 61.300 0.147 0.000 1.268 106 I CB 0.968 39.008 38.000 0.068 0.000 1.387 106 I HN 0.395 nan 8.210 nan 0.000 0.478 107 K N 6.710 127.148 120.400 0.064 0.000 2.185 107 K HA 0.642 4.962 4.320 0.000 0.000 0.269 107 K C -0.605 175.880 176.600 -0.193 0.000 0.987 107 K CA -0.557 55.748 56.287 0.029 0.000 0.865 107 K CB 1.493 34.054 32.500 0.101 0.000 1.090 107 K HN 0.773 nan 8.250 nan 0.000 0.450 108 R N 0.051 120.243 120.500 -0.513 0.000 2.752 108 R HA 0.297 4.637 4.340 0.000 0.000 0.271 108 R C -1.043 175.013 176.300 -0.406 0.000 1.026 108 R CA -0.941 54.871 56.100 -0.480 0.000 0.901 108 R CB 0.250 30.216 30.300 -0.558 0.000 1.243 108 R HN 0.540 nan 8.270 nan 0.000 0.463 109 T N -0.808 113.630 114.554 -0.193 0.000 2.932 109 T HA 0.223 4.573 4.350 0.000 0.000 0.312 109 T C 0.587 175.303 174.700 0.026 0.000 1.071 109 T CA -0.730 61.340 62.100 -0.050 0.000 1.128 109 T CB 0.629 69.483 68.868 -0.023 0.000 0.984 109 T HN 0.367 nan 8.240 nan 0.000 0.549 110 V N 2.298 122.297 119.914 0.142 0.000 2.694 110 V HA 0.418 4.538 4.120 0.000 0.000 0.306 110 V C 0.795 177.028 176.094 0.232 0.000 1.054 110 V CA 0.320 62.778 62.300 0.264 0.000 1.161 110 V CB -0.163 31.781 31.823 0.202 0.000 0.916 110 V HN 1.254 nan 8.190 nan 0.000 0.490 111 A N 4.784 127.806 122.820 0.336 0.000 2.353 111 A HA 0.833 5.153 4.320 0.000 0.000 0.299 111 A C -0.031 177.721 177.584 0.280 0.000 1.089 111 A CA -0.185 51.998 52.037 0.244 0.000 0.736 111 A CB 1.285 20.392 19.000 0.179 0.000 1.195 111 A HN 1.274 nan 8.150 nan 0.000 0.447 112 A N 4.189 127.127 122.820 0.196 0.000 2.351 112 A HA 0.768 5.088 4.320 0.000 0.000 0.257 112 A C -2.112 175.489 177.584 0.028 0.000 1.087 112 A CA -1.295 50.818 52.037 0.126 0.000 0.798 112 A CB -0.234 18.843 19.000 0.128 0.000 1.033 112 A HN 0.623 nan 8.150 nan 0.000 0.488 113 P HA 0.261 nan 4.420 nan 0.000 0.275 113 P C -0.627 176.685 177.300 0.021 0.000 1.266 113 P CA -0.314 62.783 63.100 -0.004 0.000 0.793 113 P CB 0.759 32.330 31.700 -0.215 0.000 1.074 114 S N -0.190 115.564 115.700 0.089 0.000 2.566 114 S HA 0.337 4.807 4.470 0.000 0.000 0.324 114 S C -0.096 174.529 174.600 0.042 0.000 1.081 114 S CA -0.647 57.583 58.200 0.050 0.000 1.105 114 S CB 0.545 63.859 63.200 0.190 0.000 0.981 114 S HN 0.154 nan 8.310 nan 0.000 0.464 115 V N 4.302 124.130 119.914 -0.143 0.000 2.583 115 V HA 0.505 4.625 4.120 0.000 0.000 0.287 115 V C -0.594 175.299 176.094 -0.335 0.000 1.051 115 V CA -0.156 62.068 62.300 -0.128 0.000 1.010 115 V CB 0.128 31.857 31.823 -0.156 0.000 0.988 115 V HN 0.745 nan 8.190 nan 0.000 0.478 116 F N 3.945 123.842 119.950 -0.088 0.000 2.565 116 F HA 0.670 5.197 4.527 0.000 0.000 0.313 116 F C -0.225 175.409 175.800 -0.277 0.000 1.091 116 F CA -0.539 57.337 58.000 -0.208 0.000 0.915 116 F CB 2.019 40.887 39.000 -0.220 0.000 1.208 116 F HN 0.344 nan 8.300 nan 0.000 0.453 117 I N 2.597 123.035 120.570 -0.221 0.000 2.569 117 I HA 0.590 4.760 4.170 0.000 0.000 0.296 117 I C -1.786 174.115 176.117 -0.360 0.000 1.028 117 I CA -0.618 60.621 61.300 -0.102 0.000 1.082 117 I CB 1.355 39.442 38.000 0.145 0.000 1.264 117 I HN 0.422 nan 8.210 nan 0.000 0.429 118 F N 7.323 127.387 119.950 0.190 0.000 2.499 118 F HA 0.552 5.079 4.527 0.000 0.000 0.333 118 F C -2.270 173.475 175.800 -0.091 0.000 1.138 118 F CA -2.168 55.845 58.000 0.020 0.000 0.945 118 F CB 1.235 40.257 39.000 0.036 0.000 1.181 118 F HN 0.261 nan 8.300 nan 0.000 0.435 119 P HA 0.175 nan 4.420 nan 0.000 0.272 119 P C -2.583 174.600 177.300 -0.194 0.000 1.254 119 P CA -1.064 61.729 63.100 -0.512 0.000 0.795 119 P CB -0.027 31.108 31.700 -0.941 0.000 1.022 120 P HA 0.085 nan 4.420 nan 0.000 0.275 120 P C -0.149 177.044 177.300 -0.178 0.000 1.228 120 P CA -0.056 62.886 63.100 -0.265 0.000 0.786 120 P CB 0.296 31.690 31.700 -0.510 0.000 0.927 121 S N 1.305 116.922 115.700 -0.138 0.000 2.560 121 S HA -0.030 4.440 4.470 0.000 0.000 0.284 121 S C 1.140 175.691 174.600 -0.083 0.000 1.327 121 S CA -0.153 57.989 58.200 -0.098 0.000 1.055 121 S CB -0.237 62.910 63.200 -0.090 0.000 0.868 121 S HN 0.346 nan 8.310 nan 0.000 0.506 122 D N 2.884 123.253 120.400 -0.052 0.000 2.123 122 D HA -0.144 4.496 4.640 0.000 0.000 0.196 122 D C 1.690 177.971 176.300 -0.032 0.000 0.992 122 D CA 1.379 55.362 54.000 -0.029 0.000 0.833 122 D CB -0.164 40.628 40.800 -0.013 0.000 0.954 122 D HN 0.858 nan 8.370 nan 0.000 0.455 123 E N 0.570 120.748 120.200 -0.037 0.000 2.118 123 E HA -0.223 4.127 4.350 0.000 0.000 0.195 123 E C 2.032 178.606 176.600 -0.043 0.000 0.992 123 E CA 0.944 57.323 56.400 -0.035 0.000 0.804 123 E CB 0.090 29.767 29.700 -0.037 0.000 0.741 123 E HN 0.274 nan 8.360 nan 0.000 0.458 124 Q N -0.236 119.528 119.800 -0.060 0.000 2.096 124 Q HA -0.140 4.200 4.340 0.000 0.000 0.197 124 Q C 2.195 178.154 176.000 -0.068 0.000 0.964 124 Q CA 0.616 56.377 55.803 -0.070 0.000 0.838 124 Q CB 0.086 28.766 28.738 -0.097 0.000 0.906 124 Q HN 0.252 nan 8.270 nan 0.000 0.444 125 L N 1.785 122.964 121.223 -0.073 0.000 2.081 125 L HA -0.225 4.115 4.340 0.000 0.000 0.212 125 L C 2.358 179.218 176.870 -0.016 0.000 1.080 125 L CA 1.963 56.774 54.840 -0.049 0.000 0.754 125 L CB -0.943 41.101 42.059 -0.025 0.000 0.893 125 L HN 0.264 nan 8.230 nan 0.000 0.433 126 K N -0.568 119.823 120.400 -0.015 0.000 2.281 126 K HA -0.147 4.173 4.320 0.000 0.000 0.203 126 K C 1.845 178.439 176.600 -0.009 0.000 1.046 126 K CA 1.475 57.758 56.287 -0.007 0.000 0.938 126 K CB -0.006 32.489 32.500 -0.009 0.000 0.737 126 K HN 0.429 nan 8.250 nan 0.000 0.458 127 S N -1.522 114.167 115.700 -0.018 0.000 2.556 127 S HA 0.213 4.683 4.470 0.000 0.000 0.216 127 S C 1.102 175.694 174.600 -0.015 0.000 0.970 127 S CA 0.190 58.380 58.200 -0.017 0.000 0.912 127 S CB 0.580 63.765 63.200 -0.025 0.000 0.790 127 S HN 0.527 nan 8.310 nan 0.000 0.504 128 G N -0.265 108.528 108.800 -0.012 0.000 2.144 128 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 128 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 128 G C 0.051 174.944 174.900 -0.010 0.000 0.988 128 G CA 0.043 45.141 45.100 -0.003 0.000 0.659 128 G HN 0.692 nan 8.290 nan 0.000 0.522 129 T N -0.229 114.305 114.554 -0.034 0.000 2.916 129 T HA 0.774 5.124 4.350 0.000 0.000 0.305 129 T C -0.600 174.032 174.700 -0.114 0.000 1.119 129 T CA 0.404 62.471 62.100 -0.055 0.000 1.008 129 T CB 1.940 70.777 68.868 -0.052 0.000 1.129 129 T HN 1.555 nan 8.240 nan 0.000 0.480 130 A N 2.016 124.740 122.820 -0.159 0.000 2.375 130 A HA 0.741 5.061 4.320 0.000 0.000 0.291 130 A C -0.354 177.059 177.584 -0.286 0.000 1.160 130 A CA -0.606 51.237 52.037 -0.323 0.000 0.747 130 A CB 0.961 19.621 19.000 -0.567 0.000 1.170 130 A HN 0.634 nan 8.150 nan 0.000 0.458 131 S N 0.707 116.254 115.700 -0.256 0.000 2.509 131 S HA 0.653 5.123 4.470 0.000 0.000 0.297 131 S C -0.445 174.036 174.600 -0.198 0.000 1.118 131 S CA -0.529 57.552 58.200 -0.200 0.000 1.074 131 S CB 1.640 64.764 63.200 -0.127 0.000 1.038 131 S HN 0.667 nan 8.310 nan 0.000 0.498 132 V N 3.451 123.249 119.914 -0.193 0.000 2.380 132 V HA 0.323 4.443 4.120 0.000 0.000 0.286 132 V C -0.382 175.787 176.094 0.124 0.000 1.015 132 V CA -0.685 61.573 62.300 -0.070 0.000 0.834 132 V CB 1.367 33.090 31.823 -0.167 0.000 1.009 132 V HN 0.695 nan 8.190 nan 0.000 0.428 133 V N 3.470 123.571 119.914 0.311 0.000 2.546 133 V HA 0.336 4.456 4.120 0.000 0.000 0.284 133 V C 0.201 176.673 176.094 0.629 0.000 1.050 133 V CA -0.325 62.239 62.300 0.440 0.000 0.981 133 V CB 1.606 33.614 31.823 0.308 0.000 0.990 133 V HN 0.972 nan 8.190 nan 0.000 0.474 134 c N 7.524 126.463 118.600 0.565 0.000 2.386 134 c HA 0.485 5.055 4.570 0.000 0.000 0.318 134 c C -0.478 173.757 174.090 0.242 0.000 1.128 134 c CA -0.765 55.753 56.329 0.316 0.000 1.438 134 c CB -0.299 42.179 42.510 -0.053 0.000 1.987 134 c HN 0.903 nan 8.230 nan 0.000 0.426 135 L N 6.692 128.090 121.223 0.292 0.000 2.276 135 L HA 0.609 4.949 4.340 0.000 0.000 0.286 135 L C -1.389 175.629 176.870 0.247 0.000 1.061 135 L CA -0.096 54.915 54.840 0.285 0.000 0.807 135 L CB 1.163 43.436 42.059 0.357 0.000 1.177 135 L HN 0.584 nan 8.230 nan 0.000 0.429 136 L N 5.608 126.956 121.223 0.209 0.000 2.287 136 L HA 0.443 4.783 4.340 0.000 0.000 0.287 136 L C -0.142 176.934 176.870 0.344 0.000 1.022 136 L CA -0.156 54.797 54.840 0.188 0.000 0.814 136 L CB 1.110 43.175 42.059 0.010 0.000 1.217 136 L HN 0.538 nan 8.230 nan 0.000 0.420 137 N N 2.446 121.339 118.700 0.322 0.000 2.417 137 N HA 0.340 5.080 4.740 0.000 0.000 0.274 137 N C -0.685 174.974 175.510 0.248 0.000 0.987 137 N CA -0.455 52.760 53.050 0.275 0.000 0.912 137 N CB 0.570 39.217 38.487 0.268 0.000 1.177 137 N HN 0.491 nan 8.380 nan 0.000 0.490 138 N N 1.146 119.922 118.700 0.126 0.000 2.681 138 N HA -0.217 4.523 4.740 0.000 0.000 0.259 138 N C -1.388 174.170 175.510 0.080 0.000 1.066 138 N CA 0.860 53.923 53.050 0.022 0.000 0.717 138 N CB -1.487 37.021 38.487 0.036 0.000 0.885 138 N HN 0.465 nan 8.380 nan 0.000 0.547 139 F N -1.853 118.114 119.950 0.029 0.000 2.594 139 F HA 0.862 5.389 4.527 0.000 0.000 0.335 139 F C -0.405 175.527 175.800 0.219 0.000 1.058 139 F CA -1.426 56.569 58.000 -0.009 0.000 0.981 139 F CB 1.344 40.148 39.000 -0.327 0.000 1.289 139 F HN 0.018 nan 8.300 nan 0.000 0.490 140 Y N 1.745 122.286 120.300 0.402 0.000 2.436 140 Y HA 0.523 5.073 4.550 0.000 0.000 0.327 140 Y C -3.036 173.190 175.900 0.544 0.000 1.138 140 Y CA -2.246 56.119 58.100 0.441 0.000 1.042 140 Y CB 2.347 40.930 38.460 0.205 0.000 1.302 140 Y HN 0.487 nan 8.280 nan 0.000 0.439 141 P HA 0.284 nan 4.420 nan 0.000 0.293 141 P C 0.140 177.441 177.300 0.002 0.000 1.304 141 P CA -0.276 62.484 63.100 -0.567 0.000 0.767 141 P CB 1.067 32.466 31.700 -0.502 0.000 1.247 142 R N 0.315 120.605 120.500 -0.350 0.000 2.113 142 R HA -0.181 4.159 4.340 0.000 0.000 0.244 142 R C 0.125 176.439 176.300 0.022 0.000 1.142 142 R CA 1.749 57.570 56.100 -0.465 0.000 0.953 142 R CB -1.515 28.358 30.300 -0.710 0.000 0.860 142 R HN 0.425 nan 8.270 nan 0.000 0.438 143 E N -0.181 120.010 120.200 -0.014 0.000 2.415 143 E HA 0.404 4.754 4.350 0.000 0.000 0.263 143 E C -1.006 175.629 176.600 0.058 0.000 0.995 143 E CA 1.009 57.408 56.400 -0.001 0.000 0.915 143 E CB 1.239 30.910 29.700 -0.049 0.000 0.951 143 E HN 0.487 nan 8.360 nan 0.000 0.449 144 A N 3.232 126.051 122.820 -0.001 0.000 2.573 144 A HA 0.436 4.756 4.320 0.000 0.000 0.299 144 A C -1.222 176.313 177.584 -0.081 0.000 1.060 144 A CA -0.933 51.066 52.037 -0.064 0.000 0.736 144 A CB 1.236 20.075 19.000 -0.269 0.000 1.280 144 A HN 0.240 nan 8.150 nan 0.000 0.401 145 K N 1.204 121.552 120.400 -0.085 0.000 2.159 145 K HA 0.655 4.975 4.320 0.000 0.000 0.266 145 K C -1.138 175.394 176.600 -0.113 0.000 0.975 145 K CA -0.397 55.843 56.287 -0.078 0.000 0.865 145 K CB 1.776 34.240 32.500 -0.060 0.000 1.087 145 K HN 0.525 nan 8.250 nan 0.000 0.446 146 V N 4.152 124.000 119.914 -0.110 0.000 2.409 146 V HA 0.297 4.417 4.120 0.000 0.000 0.291 146 V C -0.434 175.555 176.094 -0.175 0.000 1.020 146 V CA -0.704 61.489 62.300 -0.179 0.000 0.848 146 V CB 1.747 33.459 31.823 -0.185 0.000 0.990 146 V HN 0.646 nan 8.190 nan 0.000 0.430 147 Q N 3.466 123.131 119.800 -0.225 0.000 2.331 147 Q HA 0.403 4.744 4.340 0.000 0.000 0.267 147 Q C -1.548 174.315 176.000 -0.229 0.000 1.006 147 Q CA -0.484 55.231 55.803 -0.147 0.000 0.818 147 Q CB 2.324 31.013 28.738 -0.082 0.000 1.276 147 Q HN 0.716 nan 8.270 nan 0.000 0.450 148 W N 3.266 124.570 121.300 0.006 0.000 2.338 148 W HA 0.334 4.994 4.660 0.000 0.000 0.307 148 W C -0.144 176.359 176.519 -0.027 0.000 1.167 148 W CA -0.494 56.857 57.345 0.011 0.000 1.208 148 W CB 0.963 30.447 29.460 0.039 0.000 1.228 148 W HN 0.208 nan 8.180 nan 0.000 0.499 149 K N 3.514 124.026 120.400 0.186 0.000 2.507 149 K HA 0.459 4.779 4.320 0.000 0.000 0.253 149 K C -1.120 175.452 176.600 -0.046 0.000 0.969 149 K CA -0.894 55.418 56.287 0.041 0.000 0.908 149 K CB 1.848 34.340 32.500 -0.013 0.000 1.127 149 K HN 0.132 nan 8.250 nan 0.000 0.437 150 V N 3.359 123.178 119.914 -0.159 0.000 2.333 150 V HA 0.067 4.187 4.120 0.000 0.000 0.274 150 V C 0.195 176.032 176.094 -0.428 0.000 1.028 150 V CA -0.456 61.575 62.300 -0.447 0.000 0.851 150 V CB 0.647 32.111 31.823 -0.598 0.000 1.000 150 V HN 0.869 nan 8.190 nan 0.000 0.456 151 D N 4.747 124.923 120.400 -0.374 0.000 2.737 151 D HA -0.199 4.441 4.640 0.000 0.000 0.238 151 D C 0.931 177.159 176.300 -0.120 0.000 1.157 151 D CA 0.784 54.672 54.000 -0.187 0.000 0.694 151 D CB -0.616 40.149 40.800 -0.058 0.000 1.021 151 D HN 0.855 nan 8.370 nan 0.000 0.420 152 N N -1.710 116.921 118.700 -0.114 0.000 2.693 152 N HA -0.258 4.482 4.740 0.000 0.000 0.249 152 N C -0.620 174.852 175.510 -0.063 0.000 1.119 152 N CA 1.384 54.390 53.050 -0.074 0.000 0.717 152 N CB -0.748 37.707 38.487 -0.054 0.000 1.071 152 N HN 0.574 nan 8.380 nan 0.000 0.555 153 A N 0.557 123.327 122.820 -0.084 0.000 2.310 153 A HA 0.570 4.890 4.320 0.000 0.000 0.304 153 A C 0.214 177.769 177.584 -0.048 0.000 1.231 153 A CA -0.560 51.439 52.037 -0.064 0.000 0.799 153 A CB 0.881 19.834 19.000 -0.078 0.000 1.162 153 A HN 0.290 nan 8.150 nan 0.000 0.486 154 L N 2.869 124.082 121.223 -0.017 0.000 2.410 154 L HA 0.158 4.498 4.340 0.000 0.000 0.273 154 L C 0.034 176.921 176.870 0.029 0.000 1.144 154 L CA -0.332 54.517 54.840 0.015 0.000 0.863 154 L CB 0.707 42.774 42.059 0.013 0.000 1.140 154 L HN 0.707 nan 8.230 nan 0.000 0.463 155 Q N 2.894 122.737 119.800 0.072 0.000 2.249 155 Q HA 0.592 4.933 4.340 0.000 0.000 0.226 155 Q C -0.734 175.318 176.000 0.087 0.000 0.983 155 Q CA -0.437 55.408 55.803 0.071 0.000 0.930 155 Q CB 1.856 30.648 28.738 0.089 0.000 1.193 155 Q HN 0.734 nan 8.270 nan 0.000 0.508 156 S N -2.882 112.857 115.700 0.066 0.000 2.604 156 S HA 0.518 4.988 4.470 0.000 0.000 0.296 156 S C 0.197 174.824 174.600 0.044 0.000 1.097 156 S CA -0.360 57.879 58.200 0.065 0.000 0.883 156 S CB 0.888 64.119 63.200 0.051 0.000 1.081 156 S HN 1.037 nan 8.310 nan 0.000 0.448 157 G N 2.148 110.975 108.800 0.046 0.000 2.175 157 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 157 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 157 G C 0.191 175.104 174.900 0.022 0.000 0.982 157 G CA 0.397 45.516 45.100 0.032 0.000 0.641 157 G HN 1.419 nan 8.290 nan 0.000 0.527 158 N N -0.842 117.869 118.700 0.018 0.000 2.160 158 N HA 0.304 5.044 4.740 0.000 0.000 0.226 158 N C 0.459 175.950 175.510 -0.032 0.000 1.256 158 N CA 0.392 53.436 53.050 -0.010 0.000 0.890 158 N CB 0.871 39.344 38.487 -0.024 0.000 1.116 158 N HN 0.724 nan 8.380 nan 0.000 0.517 159 S N 0.087 115.795 115.700 0.012 0.000 2.570 159 S HA 0.468 4.938 4.470 0.000 0.000 0.286 159 S C -1.227 173.428 174.600 0.092 0.000 1.099 159 S CA -0.602 57.620 58.200 0.037 0.000 0.913 159 S CB 2.726 65.998 63.200 0.120 0.000 1.085 159 S HN 0.161 nan 8.310 nan 0.000 0.480 160 Q N 0.614 120.479 119.800 0.109 0.000 2.359 160 Q HA 0.467 4.807 4.340 0.000 0.000 0.274 160 Q C -1.271 174.808 176.000 0.132 0.000 1.074 160 Q CA -0.692 55.172 55.803 0.102 0.000 0.810 160 Q CB 2.741 31.518 28.738 0.065 0.000 1.342 160 Q HN 0.757 nan 8.270 nan 0.000 0.427 161 E N 0.663 120.931 120.200 0.112 0.000 2.222 161 E HA 0.554 4.904 4.350 0.000 0.000 0.272 161 E C -1.064 175.592 176.600 0.092 0.000 0.982 161 E CA -0.502 55.967 56.400 0.114 0.000 0.842 161 E CB 2.106 31.865 29.700 0.098 0.000 1.144 161 E HN 0.311 nan 8.360 nan 0.000 0.397 162 S N 1.272 117.031 115.700 0.098 0.000 2.575 162 S HA 0.437 4.907 4.470 0.000 0.000 0.278 162 S C -1.263 173.396 174.600 0.097 0.000 1.139 162 S CA -0.666 57.584 58.200 0.084 0.000 0.954 162 S CB 1.151 64.395 63.200 0.073 0.000 1.054 162 S HN 0.224 nan 8.310 nan 0.000 0.483 163 V N 3.471 123.438 119.914 0.087 0.000 2.581 163 V HA 0.516 4.636 4.120 0.000 0.000 0.303 163 V C 0.925 177.073 176.094 0.091 0.000 1.041 163 V CA -0.675 61.684 62.300 0.098 0.000 0.907 163 V CB 1.834 33.701 31.823 0.073 0.000 0.994 163 V HN 0.920 nan 8.190 nan 0.000 0.442 164 T N 2.720 117.328 114.554 0.091 0.000 2.860 164 T HA 0.194 4.544 4.350 0.000 0.000 0.299 164 T C 0.008 174.772 174.700 0.107 0.000 1.045 164 T CA 0.051 62.191 62.100 0.067 0.000 1.071 164 T CB 0.718 69.596 68.868 0.016 0.000 0.985 164 T HN 0.817 nan 8.240 nan 0.000 0.537 165 E N 1.325 121.564 120.200 0.065 0.000 2.319 165 E HA 0.223 4.573 4.350 0.000 0.000 0.268 165 E C -0.165 176.281 176.600 -0.257 0.000 1.050 165 E CA -0.308 56.129 56.400 0.061 0.000 0.878 165 E CB 0.675 30.481 29.700 0.178 0.000 1.066 165 E HN 0.533 nan 8.360 nan 0.000 0.406 166 Q N 1.836 121.221 119.800 -0.693 0.000 2.310 166 Q HA -0.114 4.226 4.340 0.000 0.000 0.315 166 Q C -0.510 174.983 176.000 -0.845 0.000 1.081 166 Q CA 0.371 55.502 55.803 -1.119 0.000 0.981 166 Q CB 0.479 28.319 28.738 -1.498 0.000 1.184 166 Q HN 0.467 nan 8.270 nan 0.000 0.389 167 D N 1.501 121.563 120.400 -0.563 0.000 2.350 167 D HA -0.026 4.614 4.640 0.000 0.000 0.249 167 D C 0.356 176.510 176.300 -0.243 0.000 1.119 167 D CA 0.267 54.077 54.000 -0.316 0.000 0.886 167 D CB 1.060 41.718 40.800 -0.237 0.000 1.195 167 D HN 0.665 nan 8.370 nan 0.000 0.437 168 S N 2.888 118.515 115.700 -0.121 0.000 2.603 168 S HA -0.030 4.440 4.470 0.000 0.000 0.229 168 S C 1.050 175.637 174.600 -0.022 0.000 0.972 168 S CA 0.511 58.695 58.200 -0.026 0.000 0.935 168 S CB 0.201 63.425 63.200 0.039 0.000 0.769 168 S HN 0.522 nan 8.310 nan 0.000 0.536 169 K N 0.825 121.192 120.400 -0.055 0.000 2.410 169 K HA 0.118 4.438 4.320 0.000 0.000 0.204 169 K C 0.785 177.348 176.600 -0.061 0.000 1.268 169 K CA 0.847 57.109 56.287 -0.041 0.000 0.896 169 K CB 0.056 32.536 32.500 -0.032 0.000 1.401 169 K HN 0.441 nan 8.250 nan 0.000 0.479 170 D N -0.226 120.121 120.400 -0.088 0.000 2.369 170 D HA 0.078 4.718 4.640 0.000 0.000 0.211 170 D C -0.302 175.907 176.300 -0.151 0.000 1.077 170 D CA -0.078 53.862 54.000 -0.099 0.000 0.842 170 D CB 0.589 41.342 40.800 -0.079 0.000 0.947 170 D HN -0.127 nan 8.370 nan 0.000 0.509 171 S N -0.387 115.198 115.700 -0.191 0.000 3.614 171 S HA -0.160 4.310 4.470 0.000 0.000 0.360 171 S C 0.229 174.628 174.600 -0.334 0.000 1.023 171 S CA 1.009 59.047 58.200 -0.270 0.000 1.114 171 S CB -2.256 60.821 63.200 -0.204 0.000 0.907 171 S HN 0.841 nan 8.310 nan 0.000 0.470 172 T N -1.592 112.740 114.554 -0.370 0.000 2.930 172 T HA 0.778 5.128 4.350 0.000 0.000 0.290 172 T C -0.469 173.861 174.700 -0.615 0.000 1.052 172 T CA -0.824 61.050 62.100 -0.376 0.000 1.017 172 T CB 1.290 70.058 68.868 -0.167 0.000 1.137 172 T HN 0.136 nan 8.240 nan 0.000 0.511 173 Y N -0.107 119.906 120.300 -0.478 0.000 2.453 173 Y HA 0.685 5.235 4.550 0.000 0.000 0.326 173 Y C 0.822 176.235 175.900 -0.811 0.000 1.186 173 Y CA -0.739 56.956 58.100 -0.676 0.000 1.200 173 Y CB 2.126 40.085 38.460 -0.836 0.000 1.247 173 Y HN 0.717 nan 8.280 nan 0.000 0.482 174 S N 1.671 117.226 115.700 -0.241 0.000 2.570 174 S HA 0.679 5.149 4.470 0.000 0.000 0.286 174 S C -1.667 173.047 174.600 0.191 0.000 1.099 174 S CA -0.785 57.423 58.200 0.013 0.000 0.913 174 S CB 1.589 64.814 63.200 0.042 0.000 1.085 174 S HN 0.553 nan 8.310 nan 0.000 0.480 175 L N 2.464 123.900 121.223 0.355 0.000 2.436 175 L HA 0.721 5.061 4.340 0.000 0.000 0.268 175 L C -0.792 176.204 176.870 0.210 0.000 0.974 175 L CA -0.249 54.765 54.840 0.289 0.000 0.826 175 L CB 1.945 44.217 42.059 0.354 0.000 1.291 175 L HN 0.741 nan 8.230 nan 0.000 0.406 176 S N 2.716 118.518 115.700 0.171 0.000 2.473 176 S HA 0.659 5.129 4.470 0.000 0.000 0.307 176 S C -0.886 173.825 174.600 0.184 0.000 1.094 176 S CA -0.463 57.843 58.200 0.176 0.000 1.070 176 S CB 1.871 65.159 63.200 0.146 0.000 1.019 176 S HN 0.592 nan 8.310 nan 0.000 0.480 177 S N 2.634 118.479 115.700 0.242 0.000 2.502 177 S HA 0.727 5.197 4.470 0.000 0.000 0.304 177 S C -0.909 173.978 174.600 0.478 0.000 1.097 177 S CA -0.408 57.989 58.200 0.328 0.000 1.045 177 S CB 1.258 64.650 63.200 0.320 0.000 1.019 177 S HN 0.844 nan 8.310 nan 0.000 0.481 178 T N 4.761 119.516 114.554 0.334 0.000 2.812 178 T HA 0.503 4.853 4.350 0.000 0.000 0.282 178 T C -1.147 173.515 174.700 -0.062 0.000 0.990 178 T CA -0.417 61.781 62.100 0.164 0.000 0.960 178 T CB 1.191 70.106 68.868 0.078 0.000 0.948 178 T HN 0.497 nan 8.240 nan 0.000 0.438 179 L N 3.546 124.510 121.223 -0.432 0.000 2.287 179 L HA 0.645 4.985 4.340 0.000 0.000 0.287 179 L C -0.416 176.230 176.870 -0.373 0.000 1.022 179 L CA 0.126 54.559 54.840 -0.677 0.000 0.814 179 L CB 1.437 42.554 42.059 -1.570 0.000 1.217 179 L HN 0.628 nan 8.230 nan 0.000 0.420 180 T N 5.911 120.331 114.554 -0.223 0.000 2.812 180 T HA 0.707 5.057 4.350 0.000 0.000 0.282 180 T C -0.809 173.843 174.700 -0.081 0.000 0.990 180 T CA -0.466 61.550 62.100 -0.140 0.000 0.960 180 T CB 1.247 70.060 68.868 -0.093 0.000 0.948 180 T HN 0.231 nan 8.240 nan 0.000 0.438 181 L N 1.821 123.013 121.223 -0.051 0.000 2.277 181 L HA 0.667 5.007 4.340 0.000 0.000 0.254 181 L C 0.786 177.667 176.870 0.018 0.000 1.044 181 L CA -1.013 53.840 54.840 0.021 0.000 0.842 181 L CB 1.522 43.653 42.059 0.119 0.000 1.422 181 L HN 0.791 nan 8.230 nan 0.000 0.422 182 S N -0.331 115.400 115.700 0.052 0.000 2.614 182 S HA 0.210 4.680 4.470 0.000 0.000 0.265 182 S C 0.961 175.616 174.600 0.091 0.000 1.303 182 S CA -0.400 57.829 58.200 0.048 0.000 1.000 182 S CB 1.250 64.478 63.200 0.048 0.000 0.935 182 S HN 0.631 nan 8.310 nan 0.000 0.551 183 K N 0.904 121.346 120.400 0.070 0.000 2.103 183 K HA -0.165 4.155 4.320 0.000 0.000 0.207 183 K C 2.098 178.785 176.600 0.144 0.000 1.048 183 K CA 1.505 57.861 56.287 0.114 0.000 0.930 183 K CB -1.156 31.385 32.500 0.068 0.000 0.716 183 K HN 0.770 nan 8.250 nan 0.000 0.444 184 A N 2.064 124.942 122.820 0.097 0.000 1.848 184 A HA -0.236 4.084 4.320 0.000 0.000 0.217 184 A C 1.821 179.470 177.584 0.109 0.000 1.220 184 A CA 2.377 54.464 52.037 0.082 0.000 0.645 184 A CB -0.991 18.044 19.000 0.057 0.000 0.842 184 A HN 0.414 nan 8.150 nan 0.000 0.451 185 D N -2.214 118.266 120.400 0.134 0.000 2.218 185 D HA -0.110 4.530 4.640 0.000 0.000 0.204 185 D C 1.647 178.125 176.300 0.297 0.000 0.976 185 D CA 1.348 55.455 54.000 0.178 0.000 0.853 185 D CB -0.406 40.498 40.800 0.172 0.000 0.939 185 D HN 0.663 nan 8.370 nan 0.000 0.481 186 Y N 1.683 122.090 120.300 0.178 0.000 2.145 186 Y HA -0.149 4.401 4.550 0.000 0.000 0.286 186 Y C 1.804 177.857 175.900 0.256 0.000 1.145 186 Y CA 1.334 59.579 58.100 0.241 0.000 1.148 186 Y CB 0.203 38.711 38.460 0.080 0.000 0.981 186 Y HN -0.129 nan 8.280 nan 0.000 0.507 187 E N 0.574 120.836 120.200 0.103 0.000 2.516 187 E HA -0.109 4.241 4.350 0.000 0.000 0.199 187 E C 0.677 177.246 176.600 -0.052 0.000 1.069 187 E CA 0.666 57.060 56.400 -0.010 0.000 0.876 187 E CB -0.078 29.662 29.700 0.068 0.000 0.843 187 E HN 0.607 nan 8.360 nan 0.000 0.530 188 K N 0.343 120.703 120.400 -0.066 0.000 2.493 188 K HA 0.174 4.494 4.320 0.000 0.000 0.207 188 K C -0.330 175.947 176.600 -0.538 0.000 1.033 188 K CA 0.086 56.226 56.287 -0.245 0.000 1.161 188 K CB 0.424 32.762 32.500 -0.269 0.000 0.873 188 K HN 0.106 nan 8.250 nan 0.000 0.491 189 H N -1.234 117.782 119.070 -0.090 0.000 3.037 189 H HA 0.173 4.730 4.556 0.000 0.000 0.355 189 H C 0.303 175.546 175.328 -0.140 0.000 1.263 189 H CA -0.757 55.197 56.048 -0.156 0.000 1.129 189 H CB 2.304 31.894 29.762 -0.286 0.000 1.861 189 H HN -0.176 nan 8.280 nan 0.000 0.546 190 K N 0.546 120.927 120.400 -0.031 0.000 2.218 190 K HA 0.286 4.606 4.320 0.000 0.000 0.214 190 K C -0.440 176.115 176.600 -0.074 0.000 1.033 190 K CA 0.354 56.624 56.287 -0.029 0.000 0.949 190 K CB 0.597 33.080 32.500 -0.029 0.000 0.993 190 K HN 0.257 nan 8.250 nan 0.000 0.464 191 V N 3.053 122.854 119.914 -0.188 0.000 2.348 191 V HA 0.219 4.339 4.120 0.000 0.000 0.270 191 V C -1.125 174.725 176.094 -0.407 0.000 1.037 191 V CA -0.556 61.612 62.300 -0.220 0.000 0.872 191 V CB 0.289 32.030 31.823 -0.137 0.000 1.002 191 V HN 0.186 nan 8.190 nan 0.000 0.464 192 Y N 3.433 123.442 120.300 -0.485 0.000 2.367 192 Y HA 0.675 5.225 4.550 0.000 0.000 0.342 192 Y C 0.544 176.316 175.900 -0.213 0.000 0.979 192 Y CA -0.209 57.661 58.100 -0.383 0.000 1.161 192 Y CB 1.457 39.560 38.460 -0.596 0.000 1.155 192 Y HN 0.712 nan 8.280 nan 0.000 0.503 193 A N 2.207 125.084 122.820 0.095 0.000 2.384 193 A HA 0.751 5.071 4.320 0.000 0.000 0.312 193 A C -1.343 176.265 177.584 0.040 0.000 1.113 193 A CA -0.710 51.362 52.037 0.058 0.000 0.779 193 A CB 1.280 20.265 19.000 -0.024 0.000 1.307 193 A HN 0.815 nan 8.150 nan 0.000 0.436 194 c N 1.285 119.796 118.600 -0.148 0.000 2.381 194 c HA 0.697 5.267 4.570 0.000 0.000 0.328 194 c C -0.604 173.309 174.090 -0.295 0.000 1.190 194 c CA -0.325 55.731 56.329 -0.455 0.000 1.369 194 c CB -0.114 42.006 42.510 -0.652 0.000 2.029 194 c HN 0.934 nan 8.230 nan 0.000 0.448 195 E N 4.408 124.442 120.200 -0.276 0.000 2.145 195 E HA 0.632 4.982 4.350 0.000 0.000 0.270 195 E C -1.154 175.331 176.600 -0.191 0.000 0.906 195 E CA -0.361 55.928 56.400 -0.185 0.000 0.761 195 E CB 1.534 31.157 29.700 -0.128 0.000 1.116 195 E HN 0.647 nan 8.360 nan 0.000 0.408 196 V N 3.680 123.494 119.914 -0.167 0.000 2.483 196 V HA 0.410 4.530 4.120 0.000 0.000 0.295 196 V C -0.077 175.947 176.094 -0.117 0.000 1.035 196 V CA -0.543 61.659 62.300 -0.164 0.000 0.896 196 V CB 1.892 33.607 31.823 -0.179 0.000 0.986 196 V HN 0.720 nan 8.190 nan 0.000 0.447 197 T N 3.802 118.293 114.554 -0.105 0.000 2.824 197 T HA 0.669 5.019 4.350 0.000 0.000 0.282 197 T C -1.086 173.600 174.700 -0.024 0.000 0.993 197 T CA -0.429 61.633 62.100 -0.062 0.000 0.967 197 T CB 1.104 69.935 68.868 -0.062 0.000 0.960 197 T HN 0.923 nan 8.240 nan 0.000 0.441 198 H N 0.552 119.549 119.070 -0.122 0.000 3.064 198 H HA 0.307 4.863 4.556 0.000 0.000 0.352 198 H C 0.759 176.055 175.328 -0.052 0.000 1.260 198 H CA -0.494 55.485 56.048 -0.115 0.000 1.160 198 H CB 1.411 31.068 29.762 -0.175 0.000 1.879 198 H HN 0.504 nan 8.280 nan 0.000 0.544 199 Q N 1.999 121.412 119.800 -0.645 0.000 2.002 199 Q HA -0.065 4.275 4.340 0.000 0.000 0.204 199 Q C 1.889 177.825 176.000 -0.107 0.000 0.988 199 Q CA 1.625 57.236 55.803 -0.319 0.000 0.843 199 Q CB -0.262 28.283 28.738 -0.323 0.000 0.908 199 Q HN 0.852 nan 8.270 nan 0.000 0.420 200 G N 0.277 109.084 108.800 0.011 0.000 2.586 200 G HA2 -0.089 3.871 3.960 0.000 0.000 0.215 200 G HA3 -0.089 3.871 3.960 0.000 0.000 0.215 200 G C 0.208 175.187 174.900 0.132 0.000 1.128 200 G CA 0.123 45.317 45.100 0.156 0.000 0.774 200 G HN 0.009 nan 8.290 nan 0.000 0.543 201 L N 1.641 122.937 121.223 0.122 0.000 2.265 201 L HA 0.273 4.613 4.340 0.000 0.000 0.288 201 L C 1.725 178.604 176.870 0.016 0.000 1.058 201 L CA -0.136 54.737 54.840 0.055 0.000 0.809 201 L CB 1.462 43.547 42.059 0.043 0.000 1.179 201 L HN 0.147 nan 8.230 nan 0.000 0.429 202 S N 0.778 116.483 115.700 0.008 0.000 2.387 202 S HA 0.022 4.492 4.470 0.000 0.000 0.226 202 S C 0.607 175.200 174.600 -0.012 0.000 1.026 202 S CA 0.513 58.711 58.200 -0.003 0.000 0.972 202 S CB -0.154 63.045 63.200 -0.001 0.000 0.814 202 S HN 0.630 nan 8.310 nan 0.000 0.477 203 S N 1.010 116.701 115.700 -0.014 0.000 2.548 203 S HA 0.650 5.120 4.470 0.000 0.000 0.276 203 S C -3.400 171.182 174.600 -0.029 0.000 1.129 203 S CA -1.674 56.512 58.200 -0.022 0.000 0.931 203 S CB 1.052 64.239 63.200 -0.022 0.000 1.068 203 S HN -0.003 nan 8.310 nan 0.000 0.480 204 P HA 0.087 nan 4.420 nan 0.000 0.260 204 P C -0.580 176.685 177.300 -0.058 0.000 1.172 204 P CA -0.036 63.034 63.100 -0.050 0.000 0.760 204 P CB 0.211 31.878 31.700 -0.055 0.000 0.773 205 V N 4.514 124.387 119.914 -0.069 0.000 2.732 205 V HA 0.249 4.369 4.120 0.000 0.000 0.297 205 V C 0.605 176.642 176.094 -0.096 0.000 1.060 205 V CA 0.466 62.718 62.300 -0.080 0.000 1.038 205 V CB 1.357 33.127 31.823 -0.090 0.000 1.003 205 V HN 0.551 nan 8.190 nan 0.000 0.481 206 T N 4.780 119.279 114.554 -0.091 0.000 2.879 206 T HA 0.511 4.861 4.350 0.000 0.000 0.290 206 T C -0.632 174.015 174.700 -0.089 0.000 0.993 206 T CA -0.753 61.290 62.100 -0.094 0.000 0.975 206 T CB 1.554 70.378 68.868 -0.074 0.000 0.981 206 T HN 0.459 nan 8.240 nan 0.000 0.439 207 K N 1.918 122.262 120.400 -0.093 0.000 2.203 207 K HA 0.860 5.181 4.320 0.000 0.000 0.251 207 K C -0.419 176.182 176.600 0.002 0.000 0.944 207 K CA -0.527 55.725 56.287 -0.058 0.000 0.829 207 K CB 1.571 34.021 32.500 -0.084 0.000 1.125 207 K HN 0.793 nan 8.250 nan 0.000 0.430 208 S N 0.572 116.309 115.700 0.062 0.000 2.643 208 S HA 0.825 5.295 4.470 0.000 0.000 0.270 208 S C -1.398 173.338 174.600 0.227 0.000 1.166 208 S CA -1.067 57.195 58.200 0.104 0.000 0.815 208 S CB 0.799 64.005 63.200 0.009 0.000 1.139 208 S HN 0.506 nan 8.310 nan 0.000 0.472 209 F N -0.971 119.061 119.950 0.137 0.000 2.668 209 F HA 0.753 5.280 4.527 0.000 0.000 0.309 209 F C -1.500 174.399 175.800 0.164 0.000 1.117 209 F CA -1.055 57.022 58.000 0.129 0.000 0.951 209 F CB 0.827 39.907 39.000 0.133 0.000 1.323 209 F HN 0.491 nan 8.300 nan 0.000 0.451 210 N N 1.800 120.674 118.700 0.291 0.000 2.455 210 N HA 0.251 4.991 4.740 0.000 0.000 0.280 210 N C -0.603 175.133 175.510 0.377 0.000 1.055 210 N CA -0.632 52.536 53.050 0.197 0.000 0.961 210 N CB 1.559 40.125 38.487 0.131 0.000 1.121 210 N HN 0.643 nan 8.380 nan 0.000 0.476 211 R N 1.186 121.863 120.500 0.296 0.000 2.485 211 R HA -0.015 4.326 4.340 0.000 0.000 0.304 211 R C 1.138 177.590 176.300 0.254 0.000 0.934 211 R CA 1.406 57.709 56.100 0.338 0.000 1.102 211 R CB -0.390 29.971 30.300 0.103 0.000 0.906 211 R HN 0.886 nan 8.270 nan 0.000 0.407 212 G N 3.532 112.495 108.800 0.271 0.000 4.148 212 G HA2 -0.402 3.559 3.960 0.000 0.000 0.221 212 G HA3 -0.402 3.559 3.960 0.000 0.000 0.221 212 G C 0.249 175.224 174.900 0.125 0.000 1.373 212 G CA 0.558 45.754 45.100 0.160 0.000 0.940 212 G HN 0.672 nan 8.290 nan 0.000 0.610 213 E N 0.736 121.010 120.200 0.125 0.000 2.418 213 E HA 0.436 4.786 4.350 0.000 0.000 0.261 213 E C 0.333 176.992 176.600 0.099 0.000 1.070 213 E CA 0.087 56.544 56.400 0.094 0.000 0.931 213 E CB 0.310 30.058 29.700 0.080 0.000 0.954 213 E HN 0.534 nan 8.360 nan 0.000 0.439 214 C N 0.000 119.343 119.300 0.071 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.056 59.018 0.064 0.000 1.963 214 C CB 0.000 27.769 27.740 0.048 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568