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 2wwl_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.597 176.600 -0.005 0.000 1.382 9 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 9 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 10 L N -1.400 119.821 121.223 -0.003 0.000 2.333 10 L HA 0.807 5.147 4.340 -0.000 0.000 0.263 10 L C -0.516 176.354 176.870 0.000 0.000 1.014 10 L CA -0.620 54.219 54.840 -0.003 0.000 0.820 10 L CB 2.578 44.635 42.059 -0.003 0.000 1.352 10 L HN -0.045 nan 8.230 nan 0.000 0.421 11 Q N 1.557 121.357 119.800 0.001 0.000 3.943 11 Q HA 0.120 4.460 4.340 -0.000 0.000 0.143 11 Q C -1.468 174.534 176.000 0.002 0.000 0.840 11 Q CA -0.152 55.653 55.803 0.003 0.000 1.000 11 Q CB 0.687 29.429 28.738 0.007 0.000 1.524 11 Q HN 0.914 nan 8.270 nan 0.000 0.534 12 E N 2.230 122.431 120.200 0.001 0.000 2.413 12 E HA 0.181 4.531 4.350 -0.000 0.000 0.263 12 E C -0.645 175.956 176.600 0.001 0.000 1.015 12 E CA 0.556 56.956 56.400 0.000 0.000 0.916 12 E CB 0.944 30.643 29.700 -0.001 0.000 0.947 12 E HN 0.247 nan 8.360 nan 0.000 0.440 13 K N 1.466 121.866 120.400 0.001 0.000 2.555 13 K HA 0.479 4.799 4.320 -0.000 0.000 0.279 13 K C -1.216 175.384 176.600 -0.000 0.000 0.986 13 K CA -0.658 55.630 56.287 0.001 0.000 0.880 13 K CB 1.455 33.958 32.500 0.004 0.000 1.474 13 K HN 0.412 nan 8.250 nan 0.000 0.433 14 L N -1.175 120.048 121.223 -0.000 0.000 2.303 14 L HA 0.663 5.003 4.340 -0.000 0.000 0.256 14 L C -0.371 176.498 176.870 -0.002 0.000 1.034 14 L CA -0.902 53.937 54.840 -0.002 0.000 0.832 14 L CB 1.491 43.550 42.059 -0.001 0.000 1.403 14 L HN 0.660 nan 8.230 nan 0.000 0.419 15 I N -0.353 120.214 120.570 -0.005 0.000 4.305 15 I HA 0.575 4.745 4.170 -0.000 0.000 0.258 15 I C 0.805 176.922 176.117 0.000 0.000 0.792 15 I CA -0.082 61.215 61.300 -0.005 0.000 2.590 15 I CB 0.278 38.270 38.000 -0.013 0.000 1.507 15 I HN 0.786 nan 8.210 nan 0.000 0.504 16 A N 0.725 123.544 122.820 -0.002 0.000 2.239 16 A HA 0.750 5.070 4.320 -0.000 0.000 0.303 16 A C -0.703 176.898 177.584 0.028 0.000 1.114 16 A CA -0.330 51.715 52.037 0.014 0.000 0.871 16 A CB 1.552 20.562 19.000 0.017 0.000 1.201 16 A HN 0.457 nan 8.150 nan 0.000 0.506 17 V N 1.265 121.212 119.914 0.054 0.000 2.776 17 V HA 0.484 4.604 4.120 -0.000 0.000 0.245 17 V C -1.966 174.191 176.094 0.105 0.000 1.802 17 V CA -0.008 62.340 62.300 0.079 0.000 0.847 17 V CB 1.251 33.107 31.823 0.055 0.000 1.304 17 V HN 1.953 nan 8.190 nan 0.000 0.487 18 N N 4.549 123.349 118.700 0.166 0.000 3.439 18 N HA 0.481 5.221 4.740 -0.000 0.000 0.285 18 N C -1.736 173.915 175.510 0.234 0.000 1.386 18 N CA -0.525 52.632 53.050 0.178 0.000 0.824 18 N CB 1.512 40.067 38.487 0.114 0.000 1.632 18 N HN 1.037 nan 8.380 nan 0.000 0.421 19 R N -0.679 119.898 120.500 0.129 0.000 2.808 19 R HA 0.837 5.177 4.340 -0.000 0.000 0.272 19 R C -0.719 175.564 176.300 -0.028 0.000 0.995 19 R CA -0.744 55.344 56.100 -0.020 0.000 0.917 19 R CB 1.762 31.976 30.300 -0.144 0.000 1.217 19 R HN 0.574 nan 8.270 nan 0.000 0.471 20 V N -2.429 117.424 119.914 -0.102 0.000 3.167 20 V HA 0.841 4.961 4.120 -0.000 0.000 0.310 20 V C -0.718 175.301 176.094 -0.125 0.000 1.207 20 V CA -0.798 61.458 62.300 -0.073 0.000 1.059 20 V CB 2.081 33.875 31.823 -0.048 0.000 1.079 20 V HN 0.912 nan 8.190 nan 0.000 0.446 21 S N 0.311 115.935 115.700 -0.127 0.000 2.550 21 S HA 0.664 5.134 4.470 -0.000 0.000 0.270 21 S C -1.216 173.278 174.600 -0.177 0.000 1.145 21 S CA -0.830 57.245 58.200 -0.208 0.000 0.852 21 S CB 2.039 65.116 63.200 -0.206 0.000 1.119 21 S HN 1.035 nan 8.310 nan 0.000 0.465 22 K N 0.755 121.030 120.400 -0.208 0.000 2.395 22 K HA 0.635 4.955 4.320 -0.000 0.000 0.247 22 K C -1.336 175.150 176.600 -0.189 0.000 0.973 22 K CA -0.491 55.703 56.287 -0.155 0.000 0.828 22 K CB 1.781 34.208 32.500 -0.121 0.000 1.272 22 K HN 0.600 nan 8.250 nan 0.000 0.439 23 T N 2.200 116.673 114.554 -0.135 0.000 2.743 23 T HA 0.146 4.496 4.350 -0.000 0.000 0.292 23 T C 1.218 175.860 174.700 -0.095 0.000 0.972 23 T CA -0.617 61.410 62.100 -0.123 0.000 0.967 23 T CB 1.369 70.187 68.868 -0.083 0.000 0.926 23 T HN 0.379 nan 8.240 nan 0.000 0.459 24 V N 3.403 123.258 119.914 -0.099 0.000 2.358 24 V HA -0.083 4.037 4.120 -0.000 0.000 0.246 24 V C 1.907 177.973 176.094 -0.047 0.000 1.047 24 V CA 1.676 63.934 62.300 -0.071 0.000 1.035 24 V CB -0.464 31.320 31.823 -0.066 0.000 0.658 24 V HN 1.034 nan 8.190 nan 0.000 0.452 25 K N -2.465 117.910 120.400 -0.041 0.000 2.313 25 K HA 0.198 4.518 4.320 -0.000 0.000 0.159 25 K C 0.812 177.398 176.600 -0.023 0.000 1.815 25 K CA 0.785 57.055 56.287 -0.028 0.000 1.013 25 K CB -0.009 32.479 32.500 -0.020 0.000 1.728 25 K HN 0.384 nan 8.250 nan 0.000 0.502 26 G N 0.624 109.408 108.800 -0.027 0.000 3.758 26 G HA2 0.087 4.047 3.960 -0.000 0.000 0.206 26 G HA3 0.087 4.047 3.960 -0.000 0.000 0.206 26 G C 0.443 175.334 174.900 -0.014 0.000 0.946 26 G CA 0.013 45.103 45.100 -0.016 0.000 0.885 26 G HN 0.451 nan 8.290 nan 0.000 0.392 27 G N -0.028 108.760 108.800 -0.021 0.000 2.580 27 G HA2 0.624 4.584 3.960 -0.000 0.000 0.278 27 G HA3 0.624 4.584 3.960 -0.000 0.000 0.278 27 G C -0.434 174.409 174.900 -0.094 0.000 1.212 27 G CA -0.426 44.661 45.100 -0.021 0.000 0.939 27 G HN 0.396 nan 8.290 nan 0.000 0.513 28 R N -0.978 119.421 120.500 -0.169 0.000 2.698 28 R HA 0.419 4.759 4.340 -0.000 0.000 0.275 28 R C -0.203 175.683 176.300 -0.690 0.000 1.001 28 R CA -0.702 55.113 56.100 -0.475 0.000 0.896 28 R CB 2.185 32.066 30.300 -0.698 0.000 1.218 28 R HN 0.658 nan 8.270 nan 0.000 0.462 29 I N -1.881 118.269 120.570 -0.699 0.000 3.062 29 I HA 0.577 4.747 4.170 -0.000 0.000 0.316 29 I C -0.530 175.043 176.117 -0.907 0.000 1.041 29 I CA -0.578 60.387 61.300 -0.557 0.000 1.069 29 I CB 1.114 38.967 38.000 -0.245 0.000 1.300 29 I HN 0.642 nan 8.210 nan 0.000 0.518 30 F N 0.572 120.413 119.950 -0.182 0.000 2.916 30 F HA 0.193 4.720 4.527 -0.000 0.000 0.331 30 F C 0.829 176.208 175.800 -0.701 0.000 1.268 30 F CA -0.359 57.431 58.000 -0.349 0.000 1.016 30 F CB 0.462 39.305 39.000 -0.262 0.000 1.386 30 F HN 0.525 nan 8.300 nan 0.000 0.503 31 S N 1.454 116.962 115.700 -0.319 0.000 2.810 31 S HA -0.058 4.412 4.470 -0.000 0.000 0.329 31 S C -0.125 174.266 174.600 -0.348 0.000 1.231 31 S CA 0.212 58.261 58.200 -0.251 0.000 1.042 31 S CB -0.202 62.947 63.200 -0.084 0.000 0.756 31 S HN 0.220 nan 8.310 nan 0.000 0.504 32 F N 4.587 124.585 119.950 0.080 0.000 2.405 32 F HA 0.314 4.841 4.527 -0.000 0.000 0.358 32 F C 1.114 176.957 175.800 0.072 0.000 1.151 32 F CA -0.455 57.590 58.000 0.074 0.000 1.161 32 F CB 0.560 39.598 39.000 0.063 0.000 1.245 32 F HN 0.345 nan 8.300 nan 0.000 0.545 33 T N 1.692 116.370 114.554 0.207 0.000 2.916 33 T HA 0.948 5.298 4.350 -0.000 0.000 0.292 33 T C -0.658 174.153 174.700 0.185 0.000 1.064 33 T CA -0.959 61.252 62.100 0.185 0.000 1.011 33 T CB 2.162 71.133 68.868 0.172 0.000 1.152 33 T HN 0.708 nan 8.240 nan 0.000 0.510 34 A N 0.945 123.871 122.820 0.176 0.000 2.522 34 A HA 0.650 4.970 4.320 -0.000 0.000 0.294 34 A C -2.305 175.264 177.584 -0.024 0.000 1.001 34 A CA -0.827 51.266 52.037 0.093 0.000 0.642 34 A CB 0.502 19.549 19.000 0.079 0.000 1.326 34 A HN 0.696 nan 8.150 nan 0.000 0.435 35 L N 0.834 122.012 121.223 -0.076 0.000 2.333 35 L HA 0.882 5.222 4.340 -0.000 0.000 0.269 35 L C 0.523 177.349 176.870 -0.073 0.000 1.010 35 L CA -0.383 54.358 54.840 -0.165 0.000 0.818 35 L CB 2.571 44.506 42.059 -0.207 0.000 1.306 35 L HN 1.105 nan 8.230 nan 0.000 0.430 36 T N -1.091 113.426 114.554 -0.061 0.000 2.778 36 T HA 0.782 5.132 4.350 -0.000 0.000 0.293 36 T C -1.130 173.567 174.700 -0.005 0.000 1.144 36 T CA -0.869 61.217 62.100 -0.023 0.000 1.010 36 T CB 2.051 70.910 68.868 -0.015 0.000 1.325 36 T HN 0.434 nan 8.240 nan 0.000 0.515 37 V N 0.275 120.190 119.914 0.002 0.000 2.969 37 V HA 0.687 4.807 4.120 -0.000 0.000 0.304 37 V C -1.738 174.357 176.094 0.002 0.000 1.192 37 V CA -0.629 61.678 62.300 0.010 0.000 0.962 37 V CB 2.009 33.846 31.823 0.023 0.000 1.045 37 V HN 1.043 nan 8.190 nan 0.000 0.428 38 V N 5.634 125.545 119.914 -0.004 0.000 2.513 38 V HA 0.825 4.945 4.120 -0.000 0.000 0.299 38 V C 0.927 177.018 176.094 -0.005 0.000 1.035 38 V CA 0.228 62.524 62.300 -0.005 0.000 0.889 38 V CB 1.429 33.246 31.823 -0.009 0.000 0.988 38 V HN 1.104 nan 8.190 nan 0.000 0.440 39 G N 1.412 110.211 108.800 -0.001 0.000 2.557 39 G HA2 0.461 4.421 3.960 -0.000 0.000 0.292 39 G HA3 0.461 4.421 3.960 -0.000 0.000 0.292 39 G C -0.076 174.823 174.900 -0.002 0.000 1.237 39 G CA -0.158 44.943 45.100 0.001 0.000 0.978 39 G HN 0.720 nan 8.290 nan 0.000 0.498 40 D N -1.692 118.708 120.400 0.001 0.000 2.335 40 D HA 0.147 4.787 4.640 -0.000 0.000 0.284 40 D C 1.588 177.892 176.300 0.006 0.000 1.096 40 D CA 0.846 54.846 54.000 -0.000 0.000 0.844 40 D CB 1.213 42.010 40.800 -0.005 0.000 1.454 40 D HN 0.883 nan 8.370 nan 0.000 0.526 41 G N 1.781 110.588 108.800 0.011 0.000 2.157 41 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.239 41 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.239 41 G C 0.558 175.473 174.900 0.024 0.000 0.982 41 G CA 0.234 45.347 45.100 0.022 0.000 0.650 41 G HN 0.302 nan 8.290 nan 0.000 0.527 42 N N -0.185 118.523 118.700 0.012 0.000 1.938 42 N HA 0.382 5.122 4.740 -0.000 0.000 0.225 42 N C 0.911 176.422 175.510 0.001 0.000 1.400 42 N CA 0.843 53.898 53.050 0.010 0.000 0.772 42 N CB 1.698 40.191 38.487 0.009 0.000 1.124 42 N HN 1.640 nan 8.380 nan 0.000 0.513 43 G N 2.207 111.007 108.800 -0.000 0.000 2.728 43 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.294 43 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.294 43 G C -0.567 174.328 174.900 -0.008 0.000 1.342 43 G CA -0.318 44.780 45.100 -0.003 0.000 0.866 43 G HN 0.317 nan 8.290 nan 0.000 0.534 44 R N -3.098 117.395 120.500 -0.012 0.000 3.328 44 R HA -0.036 4.304 4.340 -0.000 0.000 0.287 44 R C 0.167 176.449 176.300 -0.031 0.000 1.126 44 R CA 0.756 56.842 56.100 -0.022 0.000 0.764 44 R CB -2.750 27.536 30.300 -0.023 0.000 1.380 44 R HN 1.996 nan 8.270 nan 0.000 0.428 45 V N -2.678 117.221 119.914 -0.025 0.000 2.680 45 V HA 1.000 5.120 4.120 -0.000 0.000 0.309 45 V C 0.727 176.796 176.094 -0.040 0.000 1.052 45 V CA 0.014 62.298 62.300 -0.026 0.000 0.908 45 V CB 2.179 33.999 31.823 -0.005 0.000 1.001 45 V HN 0.259 nan 8.190 nan 0.000 0.431 46 G N 2.725 111.479 108.800 -0.077 0.000 3.039 46 G HA2 0.908 4.868 3.960 -0.000 0.000 0.159 46 G HA3 0.908 4.868 3.960 -0.000 0.000 0.159 46 G C -0.952 173.921 174.900 -0.044 0.000 1.284 46 G CA -0.371 44.618 45.100 -0.185 0.000 0.996 46 G HN 1.393 nan 8.290 nan 0.000 0.592 47 F N -3.092 116.829 119.950 -0.048 0.000 2.693 47 F HA 0.781 5.308 4.527 -0.000 0.000 0.309 47 F C -0.185 175.550 175.800 -0.108 0.000 1.129 47 F CA -0.850 57.092 58.000 -0.097 0.000 0.948 47 F CB 1.552 40.483 39.000 -0.115 0.000 1.315 47 F HN 0.924 nan 8.300 nan 0.000 0.447 48 G N 0.156 109.007 108.800 0.085 0.000 2.720 48 G HA2 0.558 4.518 3.960 -0.000 0.000 0.295 48 G HA3 0.558 4.518 3.960 -0.000 0.000 0.295 48 G C -2.850 171.946 174.900 -0.173 0.000 1.437 48 G CA -0.963 44.162 45.100 0.041 0.000 0.886 48 G HN 0.690 nan 8.290 nan 0.000 0.509 49 Y N 0.351 120.731 120.300 0.134 0.000 2.376 49 Y HA 0.528 5.078 4.550 -0.000 0.000 0.326 49 Y C 0.743 176.689 175.900 0.076 0.000 0.970 49 Y CA -0.522 57.635 58.100 0.095 0.000 1.248 49 Y CB 2.561 41.072 38.460 0.085 0.000 1.117 49 Y HN 0.723 nan 8.280 nan 0.000 0.476 50 G N 4.721 113.623 108.800 0.171 0.000 2.800 50 G HA2 0.342 4.302 3.960 -0.000 0.000 0.340 50 G HA3 0.342 4.302 3.960 -0.000 0.000 0.340 50 G C -0.652 174.331 174.900 0.138 0.000 1.089 50 G CA -0.820 44.356 45.100 0.126 0.000 1.144 50 G HN 0.457 nan 8.290 nan 0.000 0.461 51 K N 0.798 121.278 120.400 0.133 0.000 2.326 51 K HA 0.597 4.917 4.320 -0.000 0.000 0.275 51 K C 0.003 176.666 176.600 0.106 0.000 1.018 51 K CA 0.030 56.386 56.287 0.115 0.000 0.962 51 K CB 1.526 34.074 32.500 0.080 0.000 0.953 51 K HN 0.530 nan 8.250 nan 0.000 0.475 52 A N 2.291 125.189 122.820 0.129 0.000 2.532 52 A HA 0.241 4.561 4.320 -0.000 0.000 0.296 52 A C 0.117 177.818 177.584 0.195 0.000 1.058 52 A CA -0.795 51.325 52.037 0.138 0.000 0.729 52 A CB 1.176 20.252 19.000 0.127 0.000 1.285 52 A HN 0.830 nan 8.150 nan 0.000 0.396 53 R N 0.511 121.106 120.500 0.158 0.000 2.148 53 R HA -0.064 4.276 4.340 -0.000 0.000 0.227 53 R C 0.767 177.257 176.300 0.317 0.000 1.103 53 R CA 1.768 57.975 56.100 0.178 0.000 0.983 53 R CB 0.165 30.529 30.300 0.106 0.000 0.874 53 R HN 0.894 nan 8.270 nan 0.000 0.451 54 E N -0.931 119.426 120.200 0.261 0.000 2.285 54 E HA 0.208 4.557 4.350 -0.000 0.000 0.254 54 E C 0.532 177.195 176.600 0.106 0.000 1.011 54 E CA -0.708 55.802 56.400 0.185 0.000 0.873 54 E CB 1.182 30.928 29.700 0.077 0.000 1.229 54 E HN -0.271 nan 8.360 nan 0.000 0.422 55 V N -0.175 119.673 119.914 -0.111 0.000 2.490 55 V HA -0.003 4.116 4.120 -0.000 0.000 0.238 55 V C -1.053 174.998 176.094 -0.073 0.000 1.056 55 V CA 0.682 62.847 62.300 -0.224 0.000 1.075 55 V CB -1.241 30.352 31.823 -0.383 0.000 0.746 55 V HN 0.587 nan 8.190 nan 0.000 0.479 56 P HA -0.106 nan 4.420 nan 0.000 0.214 56 P C 1.431 178.734 177.300 0.004 0.000 1.162 56 P CA 1.937 65.023 63.100 -0.023 0.000 0.879 56 P CB -0.189 31.502 31.700 -0.016 0.000 0.786 57 A N -0.447 122.386 122.820 0.021 0.000 2.248 57 A HA 0.096 4.416 4.320 -0.000 0.000 0.210 57 A C 2.038 179.652 177.584 0.050 0.000 1.174 57 A CA 1.214 53.271 52.037 0.033 0.000 0.750 57 A CB -1.338 17.686 19.000 0.040 0.000 0.780 57 A HN 0.190 nan 8.150 nan 0.000 0.478 58 A N 0.011 122.867 122.820 0.059 0.000 2.119 58 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 58 A C 1.802 179.423 177.584 0.062 0.000 1.153 58 A CA 1.325 53.413 52.037 0.084 0.000 0.692 58 A CB -0.488 18.584 19.000 0.120 0.000 0.799 58 A HN 0.877 nan 8.150 nan 0.000 0.458 59 I N -4.562 116.030 120.570 0.036 0.000 4.124 59 I HA 0.110 4.280 4.170 -0.000 0.000 0.311 59 I C 2.066 178.195 176.117 0.020 0.000 1.259 59 I CA 0.558 61.873 61.300 0.024 0.000 1.315 59 I CB -0.536 37.471 38.000 0.013 0.000 1.223 59 I HN 0.251 nan 8.210 nan 0.000 0.441 60 Q N 2.537 122.349 119.800 0.020 0.000 1.954 60 Q HA -0.274 4.066 4.340 -0.000 0.000 0.215 60 Q C 1.916 177.929 176.000 0.022 0.000 1.026 60 Q CA 2.672 58.486 55.803 0.018 0.000 0.881 60 Q CB -0.037 28.713 28.738 0.019 0.000 0.977 60 Q HN 0.296 nan 8.270 nan 0.000 0.416 61 K N -0.210 120.209 120.400 0.033 0.000 2.281 61 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 61 K C 1.798 178.423 176.600 0.041 0.000 1.046 61 K CA 1.138 57.449 56.287 0.039 0.000 0.938 61 K CB -0.455 32.078 32.500 0.054 0.000 0.737 61 K HN 0.444 nan 8.250 nan 0.000 0.458 62 A N 0.263 123.105 122.820 0.037 0.000 2.067 62 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 62 A C 2.045 179.635 177.584 0.010 0.000 1.156 62 A CA 0.873 52.927 52.037 0.028 0.000 0.683 62 A CB -0.193 18.816 19.000 0.014 0.000 0.808 62 A HN 0.195 nan 8.150 nan 0.000 0.455 63 M N -1.097 118.508 119.600 0.007 0.000 2.501 63 M HA 0.020 4.500 4.480 -0.000 0.000 0.261 63 M C 1.669 177.965 176.300 -0.006 0.000 1.129 63 M CA 0.325 55.623 55.300 -0.003 0.000 1.126 63 M CB 0.011 32.610 32.600 -0.001 0.000 1.359 63 M HN 0.282 nan 8.290 nan 0.000 0.471 64 E N 1.364 121.566 120.200 0.002 0.000 2.005 64 E HA -0.182 4.168 4.350 -0.000 0.000 0.198 64 E C 1.784 178.380 176.600 -0.005 0.000 1.010 64 E CA 1.262 57.662 56.400 0.001 0.000 0.825 64 E CB -0.415 29.291 29.700 0.011 0.000 0.769 64 E HN 0.320 nan 8.360 nan 0.000 0.456 65 K N 0.713 121.117 120.400 0.007 0.000 2.360 65 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 65 K C 1.911 178.485 176.600 -0.044 0.000 1.046 65 K CA 0.850 57.138 56.287 0.002 0.000 0.945 65 K CB -0.450 32.080 32.500 0.050 0.000 0.750 65 K HN 0.131 nan 8.250 nan 0.000 0.464 66 A N 1.782 124.573 122.820 -0.047 0.000 1.873 66 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 66 A C 2.167 179.696 177.584 -0.092 0.000 1.186 66 A CA 1.030 53.016 52.037 -0.085 0.000 0.616 66 A CB -0.339 18.630 19.000 -0.052 0.000 0.823 66 A HN 0.243 nan 8.150 nan 0.000 0.442 67 R N -0.884 119.582 120.500 -0.057 0.000 2.241 67 R HA -0.028 4.312 4.340 -0.000 0.000 0.224 67 R C 1.132 177.399 176.300 -0.056 0.000 1.101 67 R CA 0.749 56.819 56.100 -0.049 0.000 0.995 67 R CB -0.126 30.156 30.300 -0.030 0.000 0.870 67 R HN 0.253 nan 8.270 nan 0.000 0.463 68 R N 0.364 120.826 120.500 -0.063 0.000 2.356 68 R HA 0.168 4.508 4.340 -0.000 0.000 0.234 68 R C -0.123 176.117 176.300 -0.101 0.000 0.929 68 R CA 0.030 56.094 56.100 -0.061 0.000 1.084 68 R CB -0.330 29.947 30.300 -0.038 0.000 1.105 68 R HN 0.122 nan 8.270 nan 0.000 0.515 69 N N 0.310 118.921 118.700 -0.149 0.000 2.774 69 N HA 0.509 5.249 4.740 -0.000 0.000 0.264 69 N C -1.352 174.046 175.510 -0.187 0.000 1.415 69 N CA -0.596 52.318 53.050 -0.227 0.000 0.815 69 N CB 1.451 39.674 38.487 -0.439 0.000 1.514 69 N HN -0.170 nan 8.380 nan 0.000 0.523 70 M N 0.248 119.731 119.600 -0.195 0.000 2.624 70 M HA 0.403 4.883 4.480 -0.000 0.000 0.286 70 M C -2.081 174.153 176.300 -0.111 0.000 1.095 70 M CA -0.331 54.890 55.300 -0.132 0.000 0.865 70 M CB -0.045 32.508 32.600 -0.079 0.000 1.762 70 M HN 0.410 nan 8.290 nan 0.000 0.527 71 I N 2.315 122.844 120.570 -0.067 0.000 2.447 71 I HA 0.378 4.548 4.170 -0.000 0.000 0.287 71 I C -0.439 175.668 176.117 -0.017 0.000 1.023 71 I CA -0.632 60.652 61.300 -0.028 0.000 1.083 71 I CB 2.172 40.179 38.000 0.011 0.000 1.245 71 I HN 0.814 nan 8.210 nan 0.000 0.434 72 N N 5.225 123.915 118.700 -0.016 0.000 2.520 72 N HA 0.353 5.093 4.740 -0.000 0.000 0.273 72 N C -1.203 174.304 175.510 -0.006 0.000 1.155 72 N CA -0.004 53.038 53.050 -0.013 0.000 0.967 72 N CB 1.482 39.960 38.487 -0.015 0.000 1.092 72 N HN 0.394 nan 8.380 nan 0.000 0.457 73 V N 2.190 122.102 119.914 -0.004 0.000 2.769 73 V HA 0.838 4.958 4.120 -0.000 0.000 0.312 73 V C -0.813 175.276 176.094 -0.007 0.000 1.061 73 V CA -0.748 61.550 62.300 -0.002 0.000 0.931 73 V CB 1.477 33.303 31.823 0.005 0.000 1.010 73 V HN 0.871 nan 8.190 nan 0.000 0.433 74 A N 6.715 129.529 122.820 -0.011 0.000 2.276 74 A HA 0.896 5.216 4.320 -0.000 0.000 0.316 74 A C -1.029 176.548 177.584 -0.012 0.000 1.229 74 A CA -0.384 51.646 52.037 -0.013 0.000 0.851 74 A CB 0.605 19.595 19.000 -0.017 0.000 1.165 74 A HN 1.493 nan 8.150 nan 0.000 0.513 75 L N 0.402 121.618 121.223 -0.011 0.000 2.710 75 L HA 0.663 5.003 4.340 -0.000 0.000 0.260 75 L C -1.013 175.849 176.870 -0.013 0.000 0.993 75 L CA -0.975 53.857 54.840 -0.014 0.000 0.877 75 L CB 1.729 43.776 42.059 -0.019 0.000 1.461 75 L HN 0.673 nan 8.230 nan 0.000 0.413 76 N N -0.193 118.498 118.700 -0.014 0.000 2.249 76 N HA 0.401 5.141 4.740 -0.000 0.000 0.296 76 N C -0.764 174.741 175.510 -0.009 0.000 1.051 76 N CA -0.346 52.704 53.050 -0.001 0.000 0.815 76 N CB 1.851 40.343 38.487 0.008 0.000 1.487 76 N HN 0.925 nan 8.380 nan 0.000 0.475 77 N N 0.184 118.901 118.700 0.029 0.000 2.782 77 N HA -0.186 4.554 4.740 -0.000 0.000 0.251 77 N C 0.735 176.237 175.510 -0.014 0.000 1.101 77 N CA 0.954 54.065 53.050 0.102 0.000 0.764 77 N CB -1.293 37.244 38.487 0.083 0.000 1.122 77 N HN 1.085 nan 8.380 nan 0.000 0.561 78 G N -1.028 107.573 108.800 -0.332 0.000 2.148 78 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 78 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 78 G C 0.037 174.732 174.900 -0.342 0.000 0.981 78 G CA 0.738 45.356 45.100 -0.804 0.000 0.670 78 G HN 0.783 nan 8.290 nan 0.000 0.528 79 T N -0.032 114.428 114.554 -0.156 0.000 2.906 79 T HA 0.549 4.899 4.350 -0.000 0.000 0.302 79 T C -0.207 174.472 174.700 -0.034 0.000 1.002 79 T CA -0.521 61.538 62.100 -0.070 0.000 0.988 79 T CB 0.866 69.718 68.868 -0.026 0.000 0.972 79 T HN 0.971 nan 8.240 nan 0.000 0.447 80 L N 5.298 126.509 121.223 -0.019 0.000 2.410 80 L HA 0.358 4.698 4.340 -0.000 0.000 0.273 80 L C 1.157 178.052 176.870 0.042 0.000 1.144 80 L CA 0.429 55.278 54.840 0.015 0.000 0.863 80 L CB 1.027 43.104 42.059 0.031 0.000 1.140 80 L HN 0.680 nan 8.230 nan 0.000 0.463 81 Q N 2.170 122.002 119.800 0.054 0.000 2.435 81 Q HA 0.041 4.381 4.340 -0.000 0.000 0.207 81 Q C -0.389 175.686 176.000 0.125 0.000 0.956 81 Q CA 0.923 56.764 55.803 0.063 0.000 0.917 81 Q CB -0.194 28.567 28.738 0.037 0.000 0.997 81 Q HN 0.703 nan 8.270 nan 0.000 0.497 82 H N 0.076 119.152 119.070 0.009 0.000 2.547 82 H HA 0.365 4.921 4.556 -0.000 0.000 0.342 82 H C -2.636 172.705 175.328 0.022 0.000 1.048 82 H CA -2.800 53.256 56.048 0.014 0.000 1.204 82 H CB 1.261 31.027 29.762 0.007 0.000 1.493 82 H HN -0.199 nan 8.280 nan 0.000 0.511 83 P HA 0.026 nan 4.420 nan 0.000 0.270 83 P C -0.746 176.388 177.300 -0.277 0.000 1.223 83 P CA -0.261 62.780 63.100 -0.099 0.000 0.785 83 P CB 0.818 32.495 31.700 -0.039 0.000 0.923 84 V N 2.839 122.682 119.914 -0.118 0.000 2.581 84 V HA 0.366 4.486 4.120 -0.000 0.000 0.303 84 V C 0.962 176.921 176.094 -0.225 0.000 1.041 84 V CA -0.186 62.013 62.300 -0.167 0.000 0.907 84 V CB 1.837 33.615 31.823 -0.076 0.000 0.994 84 V HN 0.707 nan 8.190 nan 0.000 0.442 85 K N 2.336 122.505 120.400 -0.385 0.000 2.588 85 K HA 0.218 4.538 4.320 -0.000 0.000 0.216 85 K C 0.469 176.763 176.600 -0.511 0.000 1.382 85 K CA 0.331 56.268 56.287 -0.583 0.000 1.008 85 K CB 0.393 32.743 32.500 -0.251 0.000 1.138 85 K HN 0.699 nan 8.250 nan 0.000 0.619 86 G N 1.533 110.142 108.800 -0.318 0.000 2.441 86 G HA2 0.380 4.340 3.960 -0.000 0.000 0.243 86 G HA3 0.380 4.340 3.960 -0.000 0.000 0.243 86 G C -0.809 173.995 174.900 -0.160 0.000 1.281 86 G CA -0.212 44.781 45.100 -0.178 0.000 0.854 86 G HN 0.088 nan 8.290 nan 0.000 0.560 87 V N 2.882 122.751 119.914 -0.075 0.000 2.569 87 V HA 0.651 4.771 4.120 -0.000 0.000 0.301 87 V C -1.106 175.012 176.094 0.039 0.000 1.044 87 V CA -0.804 61.477 62.300 -0.032 0.000 0.874 87 V CB 1.557 33.350 31.823 -0.051 0.000 1.002 87 V HN 1.050 nan 8.190 nan 0.000 0.424 88 H N 3.835 122.885 119.070 -0.032 0.000 2.894 88 H HA 0.764 5.320 4.556 -0.000 0.000 0.368 88 H C 0.325 175.645 175.328 -0.014 0.000 1.181 88 H CA 0.910 56.947 56.048 -0.019 0.000 1.146 88 H CB 2.193 31.946 29.762 -0.016 0.000 1.839 88 H HN 1.228 nan 8.280 nan 0.000 0.557 89 T N -0.530 113.704 114.554 -0.533 0.000 0.547 89 T HA -0.248 4.102 4.350 -0.000 0.000 0.773 89 T C 1.234 175.860 174.700 -0.122 0.000 0.992 89 T CA 1.129 63.074 62.100 -0.258 0.000 4.072 89 T CB -1.321 67.485 68.868 -0.104 0.000 2.301 89 T HN 1.098 nan 8.240 nan 0.000 0.398 90 G N 0.050 108.816 108.800 -0.058 0.000 2.939 90 G HA2 0.342 4.302 3.960 -0.000 0.000 0.210 90 G HA3 0.342 4.302 3.960 -0.000 0.000 0.210 90 G C 0.610 175.519 174.900 0.015 0.000 1.160 90 G CA 0.764 45.851 45.100 -0.022 0.000 0.770 90 G HN 1.278 nan 8.290 nan 0.000 0.543 91 S N 0.938 116.650 115.700 0.021 0.000 2.506 91 S HA 0.256 4.725 4.470 -0.000 0.000 0.291 91 S C 0.582 175.216 174.600 0.057 0.000 1.230 91 S CA -0.377 57.851 58.200 0.048 0.000 1.107 91 S CB -0.007 63.217 63.200 0.040 0.000 0.942 91 S HN 0.388 nan 8.310 nan 0.000 0.502 92 R N 3.134 123.702 120.500 0.113 0.000 2.428 92 R HA 0.639 4.979 4.340 -0.000 0.000 0.294 92 R C -0.899 175.480 176.300 0.133 0.000 1.000 92 R CA -0.714 55.460 56.100 0.124 0.000 0.960 92 R CB 1.455 31.919 30.300 0.273 0.000 1.076 92 R HN 0.405 nan 8.270 nan 0.000 0.475 93 V N 3.372 123.261 119.914 -0.041 0.000 2.823 93 V HA 0.616 4.736 4.120 -0.000 0.000 0.312 93 V C -0.882 175.127 176.094 -0.141 0.000 1.072 93 V CA -0.711 61.582 62.300 -0.012 0.000 0.937 93 V CB 1.703 33.496 31.823 -0.050 0.000 1.013 93 V HN 0.581 nan 8.190 nan 0.000 0.430 94 F N 2.790 122.732 119.950 -0.014 0.000 2.686 94 F HA 0.817 5.344 4.527 -0.000 0.000 0.311 94 F C -0.416 175.360 175.800 -0.039 0.000 1.128 94 F CA -0.700 57.290 58.000 -0.018 0.000 0.946 94 F CB 2.345 41.340 39.000 -0.007 0.000 1.336 94 F HN 0.356 nan 8.300 nan 0.000 0.457 95 M N 2.792 122.518 119.600 0.210 0.000 2.396 95 M HA 0.222 4.702 4.480 -0.000 0.000 0.222 95 M C -2.140 174.216 176.300 0.093 0.000 0.972 95 M CA -0.324 55.032 55.300 0.094 0.000 0.887 95 M CB 1.694 34.325 32.600 0.050 0.000 2.378 95 M HN 0.748 nan 8.290 nan 0.000 0.446 96 Q N 5.213 125.048 119.800 0.059 0.000 2.271 96 Q HA 0.607 4.947 4.340 -0.000 0.000 0.258 96 Q C -2.305 173.712 176.000 0.028 0.000 0.936 96 Q CA -1.284 54.545 55.803 0.043 0.000 0.909 96 Q CB 1.115 29.866 28.738 0.021 0.000 1.253 96 Q HN 0.320 nan 8.270 nan 0.000 0.440 97 P HA 0.039 nan 4.420 nan 0.000 0.262 97 P C -1.387 175.924 177.300 0.018 0.000 1.182 97 P CA 0.381 63.496 63.100 0.025 0.000 0.761 97 P CB 0.582 32.301 31.700 0.032 0.000 0.795 98 A N 2.924 125.753 122.820 0.014 0.000 2.375 98 A HA 0.391 4.711 4.320 -0.000 0.000 0.291 98 A C 1.201 178.795 177.584 0.016 0.000 1.160 98 A CA -0.258 51.787 52.037 0.013 0.000 0.747 98 A CB 0.686 19.691 19.000 0.010 0.000 1.170 98 A HN 0.356 nan 8.150 nan 0.000 0.458 99 S N 1.105 116.816 115.700 0.018 0.000 2.399 99 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 99 S C 0.728 175.345 174.600 0.029 0.000 1.022 99 S CA 1.721 59.935 58.200 0.022 0.000 0.983 99 S CB -0.144 63.069 63.200 0.022 0.000 0.803 99 S HN 0.931 nan 8.310 nan 0.000 0.480 100 E N -1.537 118.678 120.200 0.025 0.000 2.388 100 E HA 0.445 4.795 4.350 -0.000 0.000 0.280 100 E C 0.036 176.649 176.600 0.023 0.000 1.019 100 E CA -0.120 56.297 56.400 0.029 0.000 0.806 100 E CB 0.686 30.401 29.700 0.025 0.000 1.246 100 E HN 0.225 nan 8.360 nan 0.000 0.443 101 G N 1.402 110.216 108.800 0.024 0.000 2.157 101 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 101 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 101 G C 0.061 174.971 174.900 0.016 0.000 0.979 101 G CA 0.613 45.724 45.100 0.018 0.000 0.650 101 G HN 1.195 nan 8.290 nan 0.000 0.529 102 T N -2.308 112.258 114.554 0.020 0.000 2.887 102 T HA 0.743 5.093 4.350 -0.000 0.000 0.288 102 T C 1.244 175.958 174.700 0.023 0.000 1.021 102 T CA 0.344 62.453 62.100 0.015 0.000 1.000 102 T CB 2.121 70.995 68.868 0.009 0.000 1.034 102 T HN 1.011 nan 8.240 nan 0.000 0.467 103 G N 1.091 109.902 108.800 0.018 0.000 2.632 103 G HA2 0.241 4.201 3.960 -0.000 0.000 0.220 103 G HA3 0.241 4.201 3.960 -0.000 0.000 0.220 103 G C 0.669 175.582 174.900 0.021 0.000 1.439 103 G CA 0.096 45.211 45.100 0.025 0.000 0.934 103 G HN 0.660 nan 8.290 nan 0.000 0.536 104 I N -0.222 120.355 120.570 0.012 0.000 4.398 104 I HA 0.302 4.472 4.170 -0.000 0.000 0.310 104 I C 0.318 176.434 176.117 -0.002 0.000 1.232 104 I CA -0.077 61.226 61.300 0.004 0.000 1.312 104 I CB -0.077 37.926 38.000 0.004 0.000 1.347 104 I HN 0.124 nan 8.210 nan 0.000 0.454 105 I N 2.560 123.129 120.570 -0.003 0.000 7.356 105 I HA -0.182 3.988 4.170 -0.000 0.000 0.126 105 I C 0.056 176.162 176.117 -0.018 0.000 1.829 105 I CA 0.598 61.891 61.300 -0.011 0.000 2.068 105 I CB -2.429 35.562 38.000 -0.014 0.000 3.620 105 I HN 0.430 nan 8.210 nan 0.000 0.179 106 A N 2.248 125.060 122.820 -0.015 0.000 2.599 106 A HA 0.828 5.147 4.320 -0.000 0.000 0.294 106 A C 0.467 178.044 177.584 -0.012 0.000 1.055 106 A CA 0.040 52.067 52.037 -0.017 0.000 0.683 106 A CB 1.286 20.279 19.000 -0.012 0.000 1.278 106 A HN 0.995 nan 8.150 nan 0.000 0.412 107 G N 0.045 108.837 108.800 -0.013 0.000 3.581 107 G HA2 0.500 4.460 3.960 -0.000 0.000 0.248 107 G HA3 0.500 4.460 3.960 -0.000 0.000 0.248 107 G C 0.605 175.501 174.900 -0.006 0.000 1.037 107 G CA 0.886 45.981 45.100 -0.008 0.000 0.902 107 G HN 1.401 nan 8.290 nan 0.000 0.512 108 G N -0.246 108.549 108.800 -0.008 0.000 2.616 108 G HA2 0.466 4.426 3.960 -0.000 0.000 0.268 108 G HA3 0.466 4.426 3.960 -0.000 0.000 0.268 108 G C 1.406 176.305 174.900 -0.002 0.000 1.213 108 G CA 0.402 45.499 45.100 -0.005 0.000 0.926 108 G HN 0.488 nan 8.290 nan 0.000 0.523 109 A N 0.657 123.476 122.820 -0.001 0.000 1.940 109 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 109 A C 2.247 179.831 177.584 -0.000 0.000 1.190 109 A CA 2.691 54.726 52.037 -0.002 0.000 0.647 109 A CB -0.702 18.294 19.000 -0.007 0.000 0.821 109 A HN 1.018 nan 8.150 nan 0.000 0.457 110 M N -1.373 118.227 119.600 0.001 0.000 2.752 110 M HA 0.196 4.676 4.480 -0.000 0.000 0.214 110 M C 1.367 177.669 176.300 0.003 0.000 1.123 110 M CA 1.268 56.570 55.300 0.004 0.000 1.017 110 M CB -0.231 32.372 32.600 0.005 0.000 1.785 110 M HN 0.360 nan 8.290 nan 0.000 0.499 111 R N 0.635 121.136 120.500 0.002 0.000 2.075 111 R HA 0.189 4.529 4.340 -0.000 0.000 0.220 111 R C 1.958 178.261 176.300 0.005 0.000 1.118 111 R CA 1.219 57.320 56.100 0.002 0.000 0.986 111 R CB -0.044 30.257 30.300 0.001 0.000 0.884 111 R HN 0.530 nan 8.270 nan 0.000 0.439 112 A N 0.291 123.115 122.820 0.007 0.000 1.942 112 A HA 0.041 4.361 4.320 -0.000 0.000 0.209 112 A C 2.029 179.620 177.584 0.012 0.000 1.214 112 A CA 0.656 52.698 52.037 0.009 0.000 0.686 112 A CB -0.289 18.714 19.000 0.007 0.000 0.871 112 A HN 0.233 nan 8.150 nan 0.000 0.460 113 V N -1.648 118.275 119.914 0.015 0.000 2.594 113 V HA 0.006 4.126 4.120 -0.000 0.000 0.253 113 V C 1.306 177.410 176.094 0.017 0.000 1.069 113 V CA 1.300 63.613 62.300 0.022 0.000 1.082 113 V CB -0.989 30.854 31.823 0.033 0.000 0.680 113 V HN 0.325 nan 8.190 nan 0.000 0.469 114 L N 0.943 122.172 121.223 0.011 0.000 2.990 114 L HA 0.423 4.763 4.340 -0.000 0.000 0.231 114 L C 1.111 177.980 176.870 -0.001 0.000 1.341 114 L CA 0.349 55.190 54.840 0.002 0.000 1.208 114 L CB 0.038 42.098 42.059 0.001 0.000 1.571 114 L HN 0.465 nan 8.230 nan 0.000 0.453 115 E N -0.697 119.505 120.200 0.004 0.000 3.706 115 E HA -0.067 4.283 4.350 -0.000 0.000 0.266 115 E C 1.563 178.172 176.600 0.014 0.000 1.251 115 E CA 0.814 57.221 56.400 0.010 0.000 1.870 115 E CB -0.229 29.482 29.700 0.018 0.000 1.842 115 E HN -0.053 nan 8.360 nan 0.000 0.862 116 V N 1.044 120.967 119.914 0.014 0.000 2.439 116 V HA -0.084 4.036 4.120 -0.000 0.000 0.253 116 V C 2.036 178.137 176.094 0.012 0.000 1.074 116 V CA 2.132 64.441 62.300 0.015 0.000 1.076 116 V CB -1.628 30.202 31.823 0.012 0.000 0.664 116 V HN 0.395 nan 8.190 nan 0.000 0.461 117 A N 0.598 123.423 122.820 0.007 0.000 2.236 117 A HA 0.462 4.782 4.320 -0.000 0.000 0.214 117 A C 1.492 179.075 177.584 -0.002 0.000 1.287 117 A CA 0.730 52.768 52.037 0.003 0.000 0.909 117 A CB -1.692 17.308 19.000 0.000 0.000 0.839 117 A HN 2.073 nan 8.150 nan 0.000 0.486 118 G N -0.980 107.826 108.800 0.010 0.000 2.587 118 G HA2 0.051 4.011 3.960 -0.000 0.000 0.245 118 G HA3 0.051 4.011 3.960 -0.000 0.000 0.245 118 G C -0.437 174.432 174.900 -0.052 0.000 0.959 118 G CA 0.033 45.145 45.100 0.021 0.000 1.268 118 G HN 1.307 nan 8.290 nan 0.000 0.448 119 V N 2.009 121.878 119.914 -0.075 0.000 2.841 119 V HA 0.333 4.453 4.120 -0.000 0.000 0.258 119 V C 0.147 176.157 176.094 -0.141 0.000 0.973 119 V CA -0.129 62.063 62.300 -0.178 0.000 0.921 119 V CB 0.724 32.495 31.823 -0.087 0.000 1.053 119 V HN 1.037 nan 8.190 nan 0.000 0.498 120 H N 0.037 119.112 119.070 0.008 0.000 2.592 120 H HA 0.528 5.084 4.556 -0.000 0.000 0.279 120 H C 0.257 175.589 175.328 0.007 0.000 1.089 120 H CA -0.361 55.691 56.048 0.006 0.000 1.150 120 H CB 0.300 30.065 29.762 0.005 0.000 1.575 120 H HN 0.561 nan 8.280 nan 0.000 0.547 121 N N 0.587 119.267 118.700 -0.033 0.000 3.151 121 N HA 0.338 5.078 4.740 -0.000 0.000 0.219 121 N C -1.838 173.658 175.510 -0.022 0.000 1.434 121 N CA -0.326 52.737 53.050 0.022 0.000 0.767 121 N CB 1.337 39.880 38.487 0.094 0.000 1.564 121 N HN 0.220 nan 8.380 nan 0.000 0.612 122 V N -0.478 119.430 119.914 -0.011 0.000 3.232 122 V HA 0.777 4.897 4.120 -0.000 0.000 0.303 122 V C -1.689 174.404 176.094 -0.001 0.000 1.311 122 V CA -0.993 61.301 62.300 -0.010 0.000 1.061 122 V CB 2.033 33.846 31.823 -0.017 0.000 1.085 122 V HN 0.259 nan 8.190 nan 0.000 0.447 123 L N 1.506 122.729 121.223 -0.000 0.000 2.438 123 L HA 1.053 5.393 4.340 -0.000 0.000 0.270 123 L C -0.331 176.537 176.870 -0.003 0.000 0.972 123 L CA 0.159 54.997 54.840 -0.003 0.000 0.831 123 L CB 1.209 43.266 42.059 -0.002 0.000 1.273 123 L HN 1.602 nan 8.230 nan 0.000 0.405 124 A N 3.680 126.491 122.820 -0.015 0.000 2.569 124 A HA 0.976 5.296 4.320 -0.000 0.000 0.290 124 A C -1.479 176.076 177.584 -0.048 0.000 1.136 124 A CA -0.630 51.400 52.037 -0.012 0.000 0.710 124 A CB 1.944 20.942 19.000 -0.003 0.000 1.303 124 A HN 0.611 nan 8.150 nan 0.000 0.413 125 K N -1.073 119.301 120.400 -0.043 0.000 2.575 125 K HA 0.840 5.160 4.320 -0.000 0.000 0.279 125 K C -1.479 175.068 176.600 -0.089 0.000 0.969 125 K CA 0.451 56.647 56.287 -0.151 0.000 0.868 125 K CB 2.060 34.390 32.500 -0.283 0.000 1.457 125 K HN 1.941 nan 8.250 nan 0.000 0.426 126 A N 1.598 124.275 122.820 -0.239 0.000 2.594 126 A HA 0.763 5.083 4.320 -0.000 0.000 0.295 126 A C -1.947 175.457 177.584 -0.300 0.000 1.071 126 A CA -0.577 51.394 52.037 -0.110 0.000 0.685 126 A CB 0.782 19.775 19.000 -0.012 0.000 1.285 126 A HN 0.452 nan 8.150 nan 0.000 0.405 127 Y N 0.122 120.507 120.300 0.142 0.000 2.633 127 Y HA 0.778 5.328 4.550 -0.000 0.000 0.339 127 Y C 0.933 176.878 175.900 0.076 0.000 1.045 127 Y CA 0.057 58.212 58.100 0.092 0.000 1.098 127 Y CB 1.942 40.468 38.460 0.110 0.000 1.296 127 Y HN 2.007 nan 8.280 nan 0.000 0.494 128 G N 0.208 109.150 108.800 0.237 0.000 2.660 128 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.247 128 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.247 128 G C -0.589 174.366 174.900 0.092 0.000 1.328 128 G CA -0.732 44.445 45.100 0.128 0.000 0.884 128 G HN 1.203 nan 8.290 nan 0.000 0.531 129 S N -1.149 114.586 115.700 0.058 0.000 2.568 129 S HA 0.434 4.904 4.470 -0.000 0.000 0.282 129 S C 1.555 176.178 174.600 0.039 0.000 1.338 129 S CA 1.133 59.358 58.200 0.041 0.000 1.045 129 S CB 1.322 64.538 63.200 0.027 0.000 0.873 129 S HN 2.228 nan 8.310 nan 0.000 0.516 130 T N -1.784 112.789 114.554 0.032 0.000 3.107 130 T HA 0.107 4.457 4.350 -0.000 0.000 0.249 130 T C 0.659 175.373 174.700 0.023 0.000 1.096 130 T CA -0.284 61.832 62.100 0.027 0.000 1.012 130 T CB -0.631 68.251 68.868 0.024 0.000 0.977 130 T HN 0.735 nan 8.240 nan 0.000 0.527 131 N N 3.638 122.352 118.700 0.023 0.000 2.394 131 N HA 0.011 4.751 4.740 -0.000 0.000 0.288 131 N C -1.292 174.232 175.510 0.023 0.000 1.272 131 N CA -1.045 52.018 53.050 0.023 0.000 1.004 131 N CB 0.986 39.485 38.487 0.021 0.000 1.393 131 N HN 0.234 nan 8.380 nan 0.000 0.488 132 P HA -0.176 nan 4.420 nan 0.000 0.217 132 P C 1.566 178.875 177.300 0.016 0.000 1.148 132 P CA 0.757 63.867 63.100 0.017 0.000 0.828 132 P CB 0.209 31.920 31.700 0.018 0.000 0.783 133 I N 0.037 120.629 120.570 0.037 0.000 2.502 133 I HA -0.192 3.978 4.170 -0.000 0.000 0.258 133 I C 0.905 177.047 176.117 0.043 0.000 1.172 133 I CA 1.635 62.976 61.300 0.068 0.000 1.430 133 I CB -1.674 36.389 38.000 0.104 0.000 1.086 133 I HN 0.100 nan 8.210 nan 0.000 0.440 134 N N -1.258 117.454 118.700 0.020 0.000 2.170 134 N HA 0.091 4.831 4.740 -0.000 0.000 0.222 134 N C 1.427 176.940 175.510 0.005 0.000 1.218 134 N CA -0.091 52.965 53.050 0.009 0.000 0.889 134 N CB 0.914 39.417 38.487 0.027 0.000 1.083 134 N HN -0.073 nan 8.380 nan 0.000 0.520 135 V N 0.878 120.794 119.914 0.002 0.000 2.490 135 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 135 V C 2.327 178.412 176.094 -0.015 0.000 1.061 135 V CA 1.637 63.938 62.300 0.002 0.000 1.064 135 V CB -0.650 31.176 31.823 0.004 0.000 0.670 135 V HN 0.375 nan 8.190 nan 0.000 0.461 136 V N -1.015 118.872 119.914 -0.045 0.000 2.867 136 V HA -0.107 4.013 4.120 -0.000 0.000 0.260 136 V C 1.944 177.977 176.094 -0.102 0.000 1.099 136 V CA 1.250 63.497 62.300 -0.090 0.000 1.122 136 V CB -0.995 30.725 31.823 -0.172 0.000 0.708 136 V HN 0.449 nan 8.190 nan 0.000 0.490 137 R N 1.302 121.766 120.500 -0.060 0.000 2.526 137 R HA 0.328 4.668 4.340 -0.000 0.000 0.223 137 R C 1.479 177.784 176.300 0.009 0.000 1.250 137 R CA 0.767 56.855 56.100 -0.021 0.000 1.227 137 R CB -1.086 29.264 30.300 0.083 0.000 1.109 137 R HN 0.656 nan 8.270 nan 0.000 0.499 138 A N 0.448 123.269 122.820 0.003 0.000 2.307 138 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 138 A C 1.705 179.302 177.584 0.021 0.000 1.228 138 A CA 0.531 52.575 52.037 0.011 0.000 0.857 138 A CB -0.053 18.953 19.000 0.011 0.000 0.897 138 A HN 0.353 nan 8.150 nan 0.000 0.495 139 T N -3.510 111.062 114.554 0.029 0.000 3.000 139 T HA 0.209 4.559 4.350 -0.000 0.000 0.248 139 T C 1.657 176.394 174.700 0.061 0.000 1.034 139 T CA 0.577 62.719 62.100 0.070 0.000 1.060 139 T CB -0.387 68.571 68.868 0.150 0.000 0.983 139 T HN 0.223 nan 8.240 nan 0.000 0.482 140 I N 1.755 122.340 120.570 0.024 0.000 2.353 140 I HA 0.021 4.191 4.170 -0.000 0.000 0.248 140 I C 0.648 176.771 176.117 0.010 0.000 1.119 140 I CA 0.975 62.274 61.300 -0.001 0.000 1.417 140 I CB -0.041 37.916 38.000 -0.072 0.000 1.078 140 I HN 0.174 nan 8.210 nan 0.000 0.421 141 D N 0.843 121.249 120.400 0.010 0.000 3.179 141 D HA 0.300 4.940 4.640 -0.000 0.000 0.267 141 D C 0.956 177.257 176.300 0.002 0.000 1.348 141 D CA 0.343 54.342 54.000 -0.001 0.000 0.897 141 D CB 0.925 41.714 40.800 -0.018 0.000 1.062 141 D HN 0.447 nan 8.370 nan 0.000 0.494 142 G N -0.434 108.382 108.800 0.027 0.000 3.609 142 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 142 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 142 G C 0.900 175.829 174.900 0.049 0.000 0.951 142 G CA -0.317 44.807 45.100 0.039 0.000 0.867 142 G HN 0.234 nan 8.290 nan 0.000 0.478 143 L N 0.920 122.167 121.223 0.041 0.000 2.189 143 L HA 0.433 4.773 4.340 -0.000 0.000 0.199 143 L C 2.309 179.197 176.870 0.031 0.000 1.074 143 L CA 2.086 56.948 54.840 0.036 0.000 0.783 143 L CB -0.248 41.836 42.059 0.041 0.000 0.955 143 L HN 0.327 nan 8.230 nan 0.000 0.460 144 E N -0.394 119.824 120.200 0.031 0.000 2.230 144 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 144 E C 0.419 177.034 176.600 0.024 0.000 0.987 144 E CA 0.014 56.427 56.400 0.021 0.000 0.841 144 E CB 0.242 29.953 29.700 0.019 0.000 0.783 144 E HN 0.236 nan 8.360 nan 0.000 0.481 145 N N 1.444 120.169 118.700 0.042 0.000 2.439 145 N HA 0.080 4.820 4.740 -0.000 0.000 0.243 145 N C -0.667 174.911 175.510 0.113 0.000 1.088 145 N CA -0.182 52.912 53.050 0.074 0.000 0.940 145 N CB 0.339 38.869 38.487 0.071 0.000 1.180 145 N HN 0.104 nan 8.380 nan 0.000 0.505 146 M N 1.303 120.930 119.600 0.046 0.000 2.683 146 M HA 0.480 4.960 4.480 -0.000 0.000 0.274 146 M C -1.956 174.154 176.300 -0.315 0.000 1.272 146 M CA -0.706 54.583 55.300 -0.018 0.000 0.833 146 M CB 1.602 34.196 32.600 -0.011 0.000 1.708 146 M HN 0.406 nan 8.290 nan 0.000 0.463 147 N N 1.233 119.564 118.700 -0.615 0.000 2.519 147 N HA 0.463 5.203 4.740 -0.000 0.000 0.286 147 N C -1.726 173.638 175.510 -0.243 0.000 1.079 147 N CA -0.017 52.710 53.050 -0.537 0.000 0.878 147 N CB 1.707 39.683 38.487 -0.851 0.000 1.375 147 N HN 0.754 nan 8.380 nan 0.000 0.514 148 S N 2.887 118.503 115.700 -0.140 0.000 2.690 148 S HA 0.453 4.923 4.470 -0.000 0.000 0.291 148 S C -1.615 172.953 174.600 -0.053 0.000 1.138 148 S CA -1.115 57.040 58.200 -0.074 0.000 1.013 148 S CB 1.924 65.093 63.200 -0.053 0.000 1.053 148 S HN 0.514 nan 8.310 nan 0.000 0.539 149 P HA -0.119 nan 4.420 nan 0.000 0.217 149 P C 1.155 178.443 177.300 -0.020 0.000 1.151 149 P CA 1.084 64.172 63.100 -0.019 0.000 0.828 149 P CB 0.062 31.757 31.700 -0.009 0.000 0.788 150 E N -0.365 119.822 120.200 -0.021 0.000 2.442 150 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 150 E C 1.899 178.485 176.600 -0.023 0.000 1.030 150 E CA 0.325 56.715 56.400 -0.018 0.000 0.869 150 E CB -0.924 28.767 29.700 -0.014 0.000 0.857 150 E HN 0.240 nan 8.360 nan 0.000 0.505 151 M N 0.385 119.965 119.600 -0.034 0.000 2.115 151 M HA -0.058 4.422 4.480 -0.000 0.000 0.261 151 M C 2.207 178.485 176.300 -0.037 0.000 1.079 151 M CA 1.283 56.558 55.300 -0.041 0.000 1.143 151 M CB -0.049 32.511 32.600 -0.067 0.000 1.332 151 M HN 0.074 nan 8.290 nan 0.000 0.421 152 V N 0.690 120.580 119.914 -0.040 0.000 2.490 152 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 152 V C 2.246 178.329 176.094 -0.018 0.000 1.061 152 V CA 2.061 64.344 62.300 -0.029 0.000 1.064 152 V CB -0.696 31.111 31.823 -0.028 0.000 0.670 152 V HN 0.589 nan 8.190 nan 0.000 0.461 153 A N -0.343 122.467 122.820 -0.017 0.000 2.015 153 A HA 0.105 4.425 4.320 -0.000 0.000 0.219 153 A C 2.233 179.811 177.584 -0.010 0.000 1.163 153 A CA 1.686 53.716 52.037 -0.011 0.000 0.646 153 A CB -0.641 18.353 19.000 -0.010 0.000 0.806 153 A HN 0.861 nan 8.150 nan 0.000 0.448 154 A N -0.664 122.149 122.820 -0.012 0.000 2.251 154 A HA 0.162 4.482 4.320 -0.000 0.000 0.209 154 A C 1.820 179.399 177.584 -0.009 0.000 1.187 154 A CA 0.866 52.898 52.037 -0.010 0.000 0.823 154 A CB -0.181 18.813 19.000 -0.011 0.000 0.846 154 A HN 0.529 nan 8.150 nan 0.000 0.486 155 K N 0.034 120.429 120.400 -0.010 0.000 2.031 155 K HA -0.039 4.280 4.320 -0.000 0.000 0.205 155 K C 1.874 178.471 176.600 -0.005 0.000 1.049 155 K CA 1.258 57.541 56.287 -0.007 0.000 0.939 155 K CB -0.123 32.372 32.500 -0.007 0.000 0.717 155 K HN 0.348 nan 8.250 nan 0.000 0.438 156 R N 0.429 120.926 120.500 -0.005 0.000 2.235 156 R HA -0.009 4.331 4.340 -0.000 0.000 0.213 156 R C 2.313 178.612 176.300 -0.003 0.000 1.059 156 R CA 0.725 56.823 56.100 -0.003 0.000 0.997 156 R CB -0.247 30.052 30.300 -0.002 0.000 0.884 156 R HN 0.305 nan 8.270 nan 0.000 0.462 157 G N 1.879 110.677 108.800 -0.004 0.000 2.442 157 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.219 157 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.219 157 G C 0.507 175.405 174.900 -0.003 0.000 1.141 157 G CA 0.517 45.615 45.100 -0.004 0.000 0.763 157 G HN 0.245 nan 8.290 nan 0.000 0.554 158 K N 0.000 120.398 120.400 -0.003 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 158 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543