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 1zh1_1_A DATA FIRST_RESID 36 DATA SEQUENCE FFSCQRGYKG VWRGDGIMQT TCPCGAQITG HVKNGSMRIV GPRTCSNTWH DATA SEQUENCE GTFPINAYTT GPCTPSPAPN YSRALWRVAA EEYVEVTRVG DFHYVTGMTT DATA SEQUENCE DNVKCPcQVP APEFFTEVDG VRLHRYAPAC KPLLREEVTF LVGLNQYLVG DATA SEQUENCE SQLPcEPEPD VAV 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 36 F HA 0.000 nan 4.527 nan 0.000 0.279 36 F C 0.000 175.543 175.800 -0.429 0.000 0.967 36 F CA 0.000 57.759 58.000 -0.402 0.000 1.383 36 F CB 0.000 38.888 39.000 -0.187 0.000 1.145 37 F N 0.637 120.803 119.950 0.360 0.000 2.348 37 F HA 0.525 5.053 4.527 0.002 0.000 0.308 37 F C 0.759 176.630 175.800 0.117 0.000 1.175 37 F CA -0.497 57.607 58.000 0.174 0.000 1.080 37 F CB 0.370 39.466 39.000 0.160 0.000 1.341 37 F HN 0.078 nan 8.300 nan 0.000 0.518 38 S N -0.524 115.348 115.700 0.286 0.000 2.593 38 S HA 0.171 4.641 4.470 0.001 0.000 0.269 38 S C -0.482 174.196 174.600 0.129 0.000 1.334 38 S CA -0.929 57.365 58.200 0.156 0.000 1.015 38 S CB 0.485 63.752 63.200 0.112 0.000 0.912 38 S HN 0.531 nan 8.310 nan 0.000 0.541 39 C N 2.210 121.559 119.300 0.083 0.000 2.652 39 C HA 0.243 4.704 4.460 0.001 0.000 0.412 39 C C 0.962 175.972 174.990 0.034 0.000 1.294 39 C CA -0.457 58.593 59.018 0.053 0.000 2.127 39 C CB -0.449 27.325 27.740 0.057 0.000 2.691 39 C HN 0.778 nan 8.230 nan 0.000 0.615 40 Q N 1.606 121.414 119.800 0.013 0.000 2.314 40 Q HA 0.220 4.561 4.340 0.001 0.000 0.258 40 Q C 0.259 176.259 176.000 -0.001 0.000 0.954 40 Q CA -0.381 55.424 55.803 0.003 0.000 0.890 40 Q CB 0.495 29.229 28.738 -0.007 0.000 1.210 40 Q HN 0.637 nan 8.270 nan 0.000 0.410 41 R N 2.925 123.419 120.500 -0.009 0.000 2.402 41 R HA 0.179 4.520 4.340 0.001 0.000 0.331 41 R C -0.218 176.093 176.300 0.017 0.000 1.040 41 R CA 0.522 56.606 56.100 -0.026 0.000 0.980 41 R CB -0.052 30.229 30.300 -0.032 0.000 0.967 41 R HN 0.672 nan 8.270 nan 0.000 0.440 42 G N 2.822 111.640 108.800 0.031 0.000 2.580 42 G HA2 0.123 4.083 3.960 0.001 0.000 0.278 42 G HA3 0.123 4.083 3.960 0.001 0.000 0.278 42 G C -1.425 173.588 174.900 0.188 0.000 1.212 42 G CA -0.508 44.666 45.100 0.123 0.000 0.939 42 G HN 0.665 nan 8.290 nan 0.000 0.513 43 Y N -0.021 120.383 120.300 0.174 0.000 2.334 43 Y HA 0.607 5.158 4.550 0.001 0.000 0.328 43 Y C 0.115 176.147 175.900 0.219 0.000 1.130 43 Y CA -0.833 57.359 58.100 0.154 0.000 1.163 43 Y CB 1.509 40.052 38.460 0.138 0.000 1.207 43 Y HN 0.416 nan 8.280 nan 0.000 0.471 44 K N 4.594 124.554 120.400 -0.734 0.000 2.652 44 K HA 0.633 4.954 4.320 0.001 0.000 0.249 44 K C -1.123 175.013 176.600 -0.774 0.000 0.986 44 K CA -0.239 55.742 56.287 -0.509 0.000 0.867 44 K CB 0.939 33.357 32.500 -0.136 0.000 1.201 44 K HN 1.027 nan 8.250 nan 0.000 0.450 45 G N 1.116 109.517 108.800 -0.666 0.000 2.325 45 G HA2 0.189 4.150 3.960 0.001 0.000 0.295 45 G HA3 0.189 4.150 3.960 0.001 0.000 0.295 45 G C -1.395 173.479 174.900 -0.044 0.000 1.274 45 G CA -0.764 44.129 45.100 -0.345 0.000 0.857 45 G HN 0.295 nan 8.290 nan 0.000 0.499 46 V N 0.087 120.027 119.914 0.042 0.000 2.740 46 V HA 0.365 4.486 4.120 0.001 0.000 0.303 46 V C -0.432 175.707 176.094 0.076 0.000 1.054 46 V CA 0.590 62.955 62.300 0.109 0.000 1.106 46 V CB 0.672 32.539 31.823 0.073 0.000 0.957 46 V HN 0.538 nan 8.190 nan 0.000 0.486 47 W N 3.428 124.781 121.300 0.089 0.000 2.689 47 W HA 0.634 5.295 4.660 0.001 0.000 0.340 47 W C 0.188 176.713 176.519 0.009 0.000 1.060 47 W CA -0.721 56.655 57.345 0.052 0.000 1.218 47 W CB 1.333 30.798 29.460 0.008 0.000 1.410 47 W HN 0.364 nan 8.180 nan 0.000 0.528 48 R N 1.892 122.514 120.500 0.203 0.000 2.312 48 R HA 0.606 4.947 4.340 0.001 0.000 0.311 48 R C 0.216 176.587 176.300 0.119 0.000 1.004 48 R CA 0.151 56.318 56.100 0.111 0.000 0.902 48 R CB 0.746 31.069 30.300 0.037 0.000 1.073 48 R HN 0.781 nan 8.270 nan 0.000 0.457 49 G N 3.028 111.875 108.800 0.078 0.000 2.764 49 G HA2 -0.186 3.774 3.960 0.001 0.000 0.686 49 G HA3 -0.186 3.774 3.960 0.001 0.000 0.686 49 G C -1.116 173.809 174.900 0.042 0.000 1.258 49 G CA -0.632 44.498 45.100 0.050 0.000 0.846 49 G HN 0.640 nan 8.290 nan 0.000 0.596 50 D N 0.283 120.691 120.400 0.013 0.000 2.437 50 D HA 0.830 5.471 4.640 0.001 0.000 0.259 50 D C 1.004 177.283 176.300 -0.036 0.000 1.118 50 D CA 1.234 55.227 54.000 -0.012 0.000 1.017 50 D CB 1.476 42.273 40.800 -0.005 0.000 1.120 50 D HN 1.682 nan 8.370 nan 0.000 0.541 51 G N -0.931 107.836 108.800 -0.055 0.000 2.340 51 G HA2 0.108 4.069 3.960 0.001 0.000 0.282 51 G HA3 0.108 4.069 3.960 0.001 0.000 0.282 51 G C -1.583 173.263 174.900 -0.090 0.000 1.312 51 G CA -0.900 44.165 45.100 -0.058 0.000 0.942 51 G HN 0.380 nan 8.290 nan 0.000 0.495 52 I N 1.421 121.940 120.570 -0.085 0.000 2.362 52 I HA 0.428 4.599 4.170 0.001 0.000 0.289 52 I C -0.026 175.974 176.117 -0.195 0.000 0.994 52 I CA -0.721 60.502 61.300 -0.128 0.000 1.158 52 I CB 1.620 39.602 38.000 -0.031 0.000 1.315 52 I HN 0.277 nan 8.210 nan 0.000 0.451 53 M N 5.069 124.472 119.600 -0.328 0.000 2.318 53 M HA 0.447 4.928 4.480 0.001 0.000 0.347 53 M C -0.514 175.779 176.300 -0.012 0.000 1.175 53 M CA -0.570 54.544 55.300 -0.309 0.000 1.075 53 M CB 1.319 33.377 32.600 -0.903 0.000 1.614 53 M HN 0.435 nan 8.290 nan 0.000 0.456 54 Q N 0.400 120.308 119.800 0.180 0.000 2.372 54 Q HA 0.779 5.119 4.340 0.001 0.000 0.273 54 Q C -1.126 175.027 176.000 0.256 0.000 1.078 54 Q CA -0.205 55.715 55.803 0.194 0.000 0.806 54 Q CB 2.469 31.254 28.738 0.078 0.000 1.332 54 Q HN 0.837 nan 8.270 nan 0.000 0.435 55 T N 0.343 114.910 114.554 0.022 0.000 2.749 55 T HA 0.676 5.027 4.350 0.001 0.000 0.310 55 T C -1.540 173.058 174.700 -0.171 0.000 1.496 55 T CA -0.354 61.672 62.100 -0.124 0.000 1.006 55 T CB 1.476 70.007 68.868 -0.561 0.000 1.457 55 T HN 0.491 nan 8.240 nan 0.000 0.497 56 T N 1.457 115.914 114.554 -0.161 0.000 2.881 56 T HA 0.498 4.848 4.350 0.001 0.000 0.290 56 T C -0.418 174.122 174.700 -0.268 0.000 1.000 56 T CA -0.424 61.525 62.100 -0.251 0.000 0.978 56 T CB 0.982 69.617 68.868 -0.389 0.000 0.997 56 T HN 0.828 nan 8.240 nan 0.000 0.443 57 C N 4.688 123.840 119.300 -0.246 0.000 2.459 57 C HA 0.414 4.875 4.460 0.001 0.000 0.374 57 C C -1.027 173.845 174.990 -0.197 0.000 1.241 57 C CA -1.976 56.931 59.018 -0.184 0.000 2.352 57 C CB 0.605 28.263 27.740 -0.137 0.000 2.490 57 C HN 0.687 nan 8.230 nan 0.000 0.583 58 P HA -0.094 nan 4.420 nan 0.000 0.220 58 P C 1.294 178.617 177.300 0.040 0.000 1.144 58 P CA 1.496 64.605 63.100 0.015 0.000 0.800 58 P CB -0.265 31.479 31.700 0.072 0.000 0.772 59 C N -3.637 115.608 119.300 -0.092 0.000 2.539 59 C HA 0.539 5.000 4.460 0.001 0.000 0.271 59 C C 1.980 176.580 174.990 -0.650 0.000 1.412 59 C CA 0.198 59.112 59.018 -0.172 0.000 1.729 59 C CB -1.474 26.232 27.740 -0.058 0.000 1.739 59 C HN 0.405 nan 8.230 nan 0.000 0.570 60 G N 0.195 108.545 108.800 -0.750 0.000 2.213 60 G HA2 0.090 4.050 3.960 0.001 0.000 0.226 60 G HA3 0.090 4.050 3.960 0.001 0.000 0.226 60 G C 0.291 174.939 174.900 -0.420 0.000 0.992 60 G CA 0.127 44.716 45.100 -0.852 0.000 0.632 60 G HN 1.529 nan 8.290 nan 0.000 0.511 61 A N 0.354 122.998 122.820 -0.293 0.000 2.425 61 A HA 0.649 4.970 4.320 0.001 0.000 0.249 61 A C 0.449 177.925 177.584 -0.179 0.000 1.084 61 A CA 0.390 52.315 52.037 -0.186 0.000 0.781 61 A CB 0.302 19.229 19.000 -0.121 0.000 1.019 61 A HN 0.495 nan 8.150 nan 0.000 0.490 62 Q N 0.467 120.185 119.800 -0.137 0.000 2.256 62 Q HA 0.527 4.868 4.340 0.001 0.000 0.254 62 Q C -1.357 174.578 176.000 -0.108 0.000 0.916 62 Q CA -0.140 55.590 55.803 -0.122 0.000 0.932 62 Q CB 1.469 30.157 28.738 -0.082 0.000 1.207 62 Q HN 0.634 nan 8.270 nan 0.000 0.426 63 I N 1.388 121.880 120.570 -0.131 0.000 2.465 63 I HA 0.286 4.457 4.170 0.001 0.000 0.291 63 I C -0.381 175.714 176.117 -0.036 0.000 1.014 63 I CA -0.162 61.074 61.300 -0.107 0.000 1.093 63 I CB 2.407 40.303 38.000 -0.173 0.000 1.267 63 I HN 0.439 nan 8.210 nan 0.000 0.431 64 T N 4.210 118.756 114.554 -0.014 0.000 2.797 64 T HA 0.711 5.062 4.350 0.001 0.000 0.279 64 T C -0.014 174.623 174.700 -0.105 0.000 0.991 64 T CA -0.759 61.305 62.100 -0.061 0.000 0.979 64 T CB 1.463 70.224 68.868 -0.178 0.000 0.943 64 T HN 0.777 nan 8.240 nan 0.000 0.444 65 G N 2.153 110.849 108.800 -0.173 0.000 2.574 65 G HA2 0.460 4.421 3.960 0.001 0.000 0.306 65 G HA3 0.460 4.421 3.960 0.001 0.000 0.306 65 G C -0.797 173.807 174.900 -0.493 0.000 1.334 65 G CA -0.526 44.389 45.100 -0.309 0.000 0.954 65 G HN 0.707 nan 8.290 nan 0.000 0.500 66 H N 2.157 121.129 119.070 -0.163 0.000 2.652 66 H HA 0.262 4.819 4.556 0.001 0.000 0.298 66 H C -0.352 174.867 175.328 -0.183 0.000 1.076 66 H CA -0.189 55.767 56.048 -0.153 0.000 1.360 66 H CB 1.817 31.525 29.762 -0.090 0.000 1.421 66 H HN 0.159 nan 8.280 nan 0.000 0.464 67 V N 5.079 124.914 119.914 -0.130 0.000 2.350 67 V HA 0.219 4.340 4.120 0.001 0.000 0.276 67 V C 0.382 176.449 176.094 -0.045 0.000 1.028 67 V CA -0.555 61.660 62.300 -0.140 0.000 0.860 67 V CB 1.258 32.928 31.823 -0.255 0.000 0.990 67 V HN 0.588 nan 8.190 nan 0.000 0.453 68 K N 4.277 124.670 120.400 -0.013 0.000 2.471 68 K HA 0.386 4.707 4.320 0.001 0.000 0.252 68 K C -0.059 176.552 176.600 0.018 0.000 0.938 68 K CA -0.596 55.692 56.287 0.002 0.000 0.796 68 K CB 0.894 33.393 32.500 -0.002 0.000 1.161 68 K HN 0.678 nan 8.250 nan 0.000 0.425 69 N N 2.744 121.458 118.700 0.023 0.000 2.725 69 N HA -0.218 4.522 4.740 0.001 0.000 0.249 69 N C 0.547 176.088 175.510 0.052 0.000 1.103 69 N CA 1.463 54.532 53.050 0.032 0.000 0.707 69 N CB -1.432 37.069 38.487 0.024 0.000 1.043 69 N HN 1.105 nan 8.380 nan 0.000 0.553 70 G N -2.218 106.627 108.800 0.075 0.000 2.225 70 G HA2 -0.315 3.645 3.960 0.001 0.000 0.254 70 G HA3 -0.315 3.645 3.960 0.001 0.000 0.254 70 G C 0.068 175.065 174.900 0.161 0.000 0.988 70 G CA 0.541 45.717 45.100 0.126 0.000 0.625 70 G HN 0.563 nan 8.290 nan 0.000 0.527 71 S N 0.449 116.211 115.700 0.102 0.000 2.541 71 S HA 0.726 5.197 4.470 0.001 0.000 0.283 71 S C -0.015 174.614 174.600 0.050 0.000 1.196 71 S CA -0.226 58.033 58.200 0.100 0.000 1.062 71 S CB 1.610 64.846 63.200 0.061 0.000 1.009 71 S HN 0.504 nan 8.310 nan 0.000 0.502 72 M N 3.415 123.046 119.600 0.052 0.000 2.167 72 M HA 0.527 5.008 4.480 0.001 0.000 0.333 72 M C -0.778 175.514 176.300 -0.014 0.000 1.030 72 M CA -0.728 54.524 55.300 -0.081 0.000 0.963 72 M CB 0.851 33.301 32.600 -0.249 0.000 1.589 72 M HN 0.473 nan 8.290 nan 0.000 0.431 73 R N 5.016 125.510 120.500 -0.009 0.000 2.312 73 R HA 0.531 4.871 4.340 0.001 0.000 0.311 73 R C -1.304 175.015 176.300 0.031 0.000 1.004 73 R CA -0.367 55.752 56.100 0.032 0.000 0.902 73 R CB 0.629 30.965 30.300 0.059 0.000 1.073 73 R HN 0.698 nan 8.270 nan 0.000 0.457 74 I N 5.154 125.747 120.570 0.037 0.000 2.385 74 I HA 0.313 4.484 4.170 0.001 0.000 0.294 74 I C -0.417 175.709 176.117 0.015 0.000 0.988 74 I CA -0.746 60.577 61.300 0.038 0.000 1.265 74 I CB 1.624 39.661 38.000 0.061 0.000 1.388 74 I HN 0.313 nan 8.210 nan 0.000 0.480 75 V N 5.187 125.104 119.914 0.005 0.000 2.443 75 V HA 0.872 4.993 4.120 0.001 0.000 0.293 75 V C 0.283 176.355 176.094 -0.036 0.000 1.021 75 V CA -0.312 61.983 62.300 -0.008 0.000 0.848 75 V CB 1.528 33.376 31.823 0.042 0.000 0.998 75 V HN 1.029 nan 8.190 nan 0.000 0.424 76 G N 5.108 113.868 108.800 -0.067 0.000 2.600 76 G HA2 0.717 4.677 3.960 0.001 0.000 0.293 76 G HA3 0.717 4.677 3.960 0.001 0.000 0.293 76 G C -3.444 171.399 174.900 -0.095 0.000 1.408 76 G CA -1.024 44.032 45.100 -0.074 0.000 0.782 76 G HN 0.488 nan 8.290 nan 0.000 0.482 77 P HA 0.229 nan 4.420 nan 0.000 0.275 77 P C 0.766 178.032 177.300 -0.057 0.000 1.228 77 P CA -0.609 62.458 63.100 -0.055 0.000 0.786 77 P CB 0.871 32.554 31.700 -0.029 0.000 0.927 78 R N 0.946 121.429 120.500 -0.030 0.000 2.316 78 R HA -0.036 4.305 4.340 0.001 0.000 0.202 78 R C 0.906 177.408 176.300 0.336 0.000 1.029 78 R CA 1.302 57.441 56.100 0.065 0.000 1.018 78 R CB -1.214 29.163 30.300 0.130 0.000 0.888 78 R HN 0.285 nan 8.270 nan 0.000 0.471 79 T N 0.167 114.820 114.554 0.165 0.000 3.055 79 T HA 0.030 4.380 4.350 0.001 0.000 0.265 79 T C 0.512 175.300 174.700 0.147 0.000 1.111 79 T CA 0.638 62.825 62.100 0.144 0.000 1.118 79 T CB -0.251 68.654 68.868 0.063 0.000 0.909 79 T HN 0.402 nan 8.240 nan 0.000 0.501 80 C N 0.550 119.939 119.300 0.149 0.000 2.341 80 C HA 0.638 5.099 4.460 0.001 0.000 0.338 80 C C 2.291 177.441 174.990 0.266 0.000 1.257 80 C CA -0.602 58.496 59.018 0.134 0.000 1.883 80 C CB 0.823 28.586 27.740 0.038 0.000 2.334 80 C HN 0.364 nan 8.230 nan 0.000 0.524 81 S N 2.964 118.806 115.700 0.236 0.000 2.382 81 S HA -0.132 4.339 4.470 0.001 0.000 0.228 81 S C 1.764 176.599 174.600 0.392 0.000 1.027 81 S CA 1.794 60.191 58.200 0.329 0.000 0.991 81 S CB -0.339 63.003 63.200 0.237 0.000 0.823 81 S HN 0.896 nan 8.310 nan 0.000 0.469 82 N N 0.724 119.561 118.700 0.228 0.000 2.166 82 N HA -0.079 4.662 4.740 0.001 0.000 0.186 82 N C 1.705 177.315 175.510 0.167 0.000 1.019 82 N CA 1.674 54.837 53.050 0.188 0.000 0.856 82 N CB -0.812 37.721 38.487 0.076 0.000 0.993 82 N HN 0.419 nan 8.380 nan 0.000 0.426 83 T N 0.296 114.906 114.554 0.092 0.000 2.635 83 T HA -0.172 4.179 4.350 0.001 0.000 0.267 83 T C 1.561 176.210 174.700 -0.085 0.000 1.040 83 T CA 1.403 63.468 62.100 -0.058 0.000 1.156 83 T CB -0.488 68.259 68.868 -0.202 0.000 0.863 83 T HN 0.409 nan 8.240 nan 0.000 0.430 84 W N 0.984 122.286 121.300 0.005 0.000 2.363 84 W HA -0.031 4.629 4.660 -0.001 0.000 0.296 84 W C 2.429 178.878 176.519 -0.117 0.000 1.212 84 W CA 0.542 57.843 57.345 -0.074 0.000 1.260 84 W CB -0.500 28.876 29.460 -0.139 0.000 1.131 84 W HN 0.424 nan 8.180 nan 0.000 0.530 85 H N -0.712 118.492 119.070 0.224 0.000 2.551 85 H HA 0.140 4.697 4.556 0.002 0.000 0.266 85 H C 1.929 177.315 175.328 0.096 0.000 0.977 85 H CA 1.195 57.327 56.048 0.140 0.000 1.163 85 H CB -0.247 29.584 29.762 0.115 0.000 1.381 85 H HN 0.214 nan 8.280 nan 0.000 0.581 86 G N 2.267 111.170 108.800 0.172 0.000 2.221 86 G HA2 -0.294 3.667 3.960 0.001 0.000 0.265 86 G HA3 -0.294 3.667 3.960 0.001 0.000 0.265 86 G C 0.547 175.542 174.900 0.159 0.000 1.041 86 G CA 0.771 45.943 45.100 0.121 0.000 0.807 86 G HN 0.564 nan 8.290 nan 0.000 0.502 87 T N -2.683 111.989 114.554 0.196 0.000 2.952 87 T HA 0.716 5.067 4.350 0.001 0.000 0.286 87 T C -0.522 174.349 174.700 0.286 0.000 1.024 87 T CA -0.985 61.246 62.100 0.218 0.000 1.029 87 T CB 2.543 71.509 68.868 0.163 0.000 1.094 87 T HN 0.854 nan 8.240 nan 0.000 0.515 88 F N 3.380 123.457 119.950 0.212 0.000 2.434 88 F HA 0.460 4.988 4.527 0.001 0.000 0.355 88 F C -2.439 173.509 175.800 0.247 0.000 1.115 88 F CA -2.649 55.490 58.000 0.231 0.000 1.010 88 F CB 2.024 41.232 39.000 0.347 0.000 1.234 88 F HN 0.350 nan 8.300 nan 0.000 0.439 89 P HA 0.107 nan 4.420 nan 0.000 0.280 89 P C -0.435 176.840 177.300 -0.041 0.000 1.300 89 P CA -0.089 62.987 63.100 -0.040 0.000 0.785 89 P CB 0.686 32.328 31.700 -0.097 0.000 0.874 90 I N 4.280 124.953 120.570 0.173 0.000 2.436 90 I HA 0.189 4.360 4.170 0.001 0.000 0.289 90 I C 0.892 177.094 176.117 0.141 0.000 1.083 90 I CA 0.372 61.811 61.300 0.231 0.000 1.372 90 I CB -0.612 37.536 38.000 0.248 0.000 1.408 90 I HN 0.357 nan 8.210 nan 0.000 0.516 91 N N 3.788 122.576 118.700 0.147 0.000 2.761 91 N HA 0.459 5.200 4.740 0.001 0.000 0.283 91 N C 0.652 176.250 175.510 0.146 0.000 1.377 91 N CA -0.541 52.602 53.050 0.155 0.000 0.791 91 N CB 1.788 40.409 38.487 0.223 0.000 1.540 91 N HN 0.494 nan 8.380 nan 0.000 0.539 92 A N -0.327 122.554 122.820 0.101 0.000 2.168 92 A HA -0.044 4.277 4.320 0.001 0.000 0.215 92 A C 0.793 178.318 177.584 -0.098 0.000 1.152 92 A CA 1.179 53.208 52.037 -0.012 0.000 0.716 92 A CB -0.596 18.343 19.000 -0.100 0.000 0.794 92 A HN 0.618 nan 8.150 nan 0.000 0.465 93 Y N 0.166 120.490 120.300 0.040 0.000 2.482 93 Y HA 0.075 4.627 4.550 0.002 0.000 0.270 93 Y C 0.960 176.883 175.900 0.038 0.000 1.152 93 Y CA 0.345 58.461 58.100 0.027 0.000 1.292 93 Y CB -0.167 38.292 38.460 -0.000 0.000 1.070 93 Y HN 0.060 nan 8.280 nan 0.000 0.528 94 T N 0.798 115.468 114.554 0.193 0.000 2.901 94 T HA 0.222 4.572 4.350 0.001 0.000 0.301 94 T C 0.185 174.987 174.700 0.171 0.000 1.012 94 T CA 0.355 62.582 62.100 0.212 0.000 1.135 94 T CB 0.792 69.838 68.868 0.296 0.000 0.936 94 T HN -0.022 nan 8.240 nan 0.000 0.539 95 T N 1.743 116.402 114.554 0.174 0.000 2.912 95 T HA 0.749 5.100 4.350 0.001 0.000 0.299 95 T C -0.028 174.715 174.700 0.072 0.000 1.052 95 T CA -0.136 62.026 62.100 0.103 0.000 0.996 95 T CB 1.710 70.624 68.868 0.077 0.000 1.070 95 T HN 1.053 nan 8.240 nan 0.000 0.465 96 G N 2.790 111.608 108.800 0.030 0.000 2.361 96 G HA2 0.314 4.275 3.960 0.001 0.000 0.305 96 G HA3 0.314 4.275 3.960 0.001 0.000 0.305 96 G C -2.553 172.340 174.900 -0.013 0.000 1.367 96 G CA -0.585 44.503 45.100 -0.019 0.000 0.951 96 G HN 0.502 nan 8.290 nan 0.000 0.615 97 P HA 0.235 nan 4.420 nan 0.000 0.244 97 P C 0.818 178.123 177.300 0.009 0.000 1.191 97 P CA 0.294 63.387 63.100 -0.012 0.000 0.829 97 P CB 0.305 31.994 31.700 -0.018 0.000 1.008 98 C N 0.568 119.866 119.300 -0.002 0.000 2.656 98 C HA 0.476 4.936 4.460 0.001 0.000 0.391 98 C C 0.820 175.974 174.990 0.274 0.000 1.300 98 C CA 0.365 59.441 59.018 0.097 0.000 2.302 98 C CB -0.066 27.665 27.740 -0.015 0.000 2.655 98 C HN 0.202 nan 8.230 nan 0.000 0.656 99 T N 2.909 117.650 114.554 0.312 0.000 2.861 99 T HA 0.424 4.775 4.350 0.001 0.000 0.287 99 T C -2.703 171.924 174.700 -0.123 0.000 1.003 99 T CA -0.597 61.580 62.100 0.127 0.000 0.977 99 T CB 1.759 70.608 68.868 -0.031 0.000 0.996 99 T HN 0.386 nan 8.240 nan 0.000 0.448 100 P HA 0.250 nan 4.420 nan 0.000 0.268 100 P C -0.786 176.186 177.300 -0.547 0.000 1.204 100 P CA -0.166 62.287 63.100 -1.077 0.000 0.768 100 P CB 0.543 31.537 31.700 -1.177 0.000 0.842 101 S N 3.128 118.589 115.700 -0.397 0.000 2.216 101 S HA 0.433 4.903 4.470 0.001 0.000 0.156 101 S C -2.675 171.907 174.600 -0.030 0.000 1.665 101 S CA -1.626 56.481 58.200 -0.155 0.000 1.262 101 S CB -0.363 62.795 63.200 -0.070 0.000 1.207 101 S HN 0.161 nan 8.310 nan 0.000 0.427 102 P HA 0.273 nan 4.420 nan 0.000 0.269 102 P C -0.601 176.770 177.300 0.118 0.000 1.209 102 P CA -0.207 62.961 63.100 0.114 0.000 0.776 102 P CB 0.500 32.246 31.700 0.077 0.000 0.876 103 A N 4.505 127.408 122.820 0.139 0.000 2.425 103 A HA 0.315 4.636 4.320 0.001 0.000 0.249 103 A C -1.435 176.261 177.584 0.187 0.000 1.084 103 A CA -0.901 51.208 52.037 0.120 0.000 0.781 103 A CB -0.719 18.335 19.000 0.089 0.000 1.019 103 A HN 0.429 nan 8.150 nan 0.000 0.490 104 P HA -0.064 nan 4.420 nan 0.000 0.239 104 P C 0.202 177.496 177.300 -0.010 0.000 1.184 104 P CA 1.097 64.286 63.100 0.148 0.000 0.760 104 P CB -0.342 31.399 31.700 0.067 0.000 0.884 105 N N -0.754 117.950 118.700 0.007 0.000 2.758 105 N HA 0.050 4.790 4.740 0.001 0.000 0.293 105 N C -0.130 175.344 175.510 -0.061 0.000 1.273 105 N CA -0.839 52.157 53.050 -0.090 0.000 1.022 105 N CB -0.400 38.066 38.487 -0.036 0.000 1.334 105 N HN 0.138 nan 8.380 nan 0.000 0.519 106 Y N -2.002 118.335 120.300 0.061 0.000 2.295 106 Y HA 0.466 5.017 4.550 0.001 0.000 0.331 106 Y C 1.005 176.923 175.900 0.030 0.000 1.311 106 Y CA -0.995 57.130 58.100 0.041 0.000 1.430 106 Y CB 0.544 39.029 38.460 0.042 0.000 1.339 106 Y HN -0.128 nan 8.280 nan 0.000 0.552 107 S N -0.180 115.635 115.700 0.192 0.000 2.444 107 S HA 0.298 4.769 4.470 0.001 0.000 0.223 107 S C 0.190 174.903 174.600 0.189 0.000 1.054 107 S CA 0.154 58.414 58.200 0.100 0.000 0.947 107 S CB 0.004 63.240 63.200 0.061 0.000 0.850 107 S HN 0.606 nan 8.310 nan 0.000 0.527 108 R N -0.225 120.393 120.500 0.198 0.000 2.837 108 R HA 0.802 5.143 4.340 0.001 0.000 0.271 108 R C -1.422 174.823 176.300 -0.092 0.000 0.993 108 R CA -0.559 55.596 56.100 0.091 0.000 0.931 108 R CB 2.112 32.419 30.300 0.011 0.000 1.206 108 R HN 0.295 nan 8.270 nan 0.000 0.474 109 A N 1.729 124.351 122.820 -0.331 0.000 2.572 109 A HA 0.535 4.856 4.320 0.001 0.000 0.295 109 A C -1.554 175.730 177.584 -0.501 0.000 1.072 109 A CA -0.686 50.950 52.037 -0.668 0.000 0.691 109 A CB 1.660 19.656 19.000 -1.673 0.000 1.291 109 A HN 0.561 nan 8.150 nan 0.000 0.404 110 L N 1.751 122.754 121.223 -0.367 0.000 2.264 110 L HA 0.381 4.722 4.340 0.001 0.000 0.289 110 L C -1.364 175.570 176.870 0.107 0.000 1.044 110 L CA -0.360 54.381 54.840 -0.166 0.000 0.807 110 L CB 0.962 42.849 42.059 -0.287 0.000 1.192 110 L HN 0.832 nan 8.230 nan 0.000 0.425 111 W N 6.175 127.512 121.300 0.062 0.000 2.361 111 W HA 0.348 5.009 4.660 0.001 0.000 0.314 111 W C -0.137 176.568 176.519 0.310 0.000 1.041 111 W CA -1.396 56.106 57.345 0.261 0.000 1.241 111 W CB 0.905 30.513 29.460 0.247 0.000 1.279 111 W HN 0.415 nan 8.180 nan 0.000 0.436 112 R N 4.786 125.588 120.500 0.504 0.000 2.272 112 R HA 0.228 4.569 4.340 0.001 0.000 0.334 112 R C 0.632 176.812 176.300 -0.200 0.000 1.117 112 R CA 0.106 56.203 56.100 -0.006 0.000 0.966 112 R CB 0.333 30.640 30.300 0.013 0.000 1.049 112 R HN 0.450 nan 8.270 nan 0.000 0.477 113 V N 1.276 120.974 119.914 -0.360 0.000 3.444 113 V HA 0.558 4.679 4.120 0.001 0.000 0.308 113 V C 0.229 176.174 176.094 -0.248 0.000 1.371 113 V CA 0.433 62.477 62.300 -0.427 0.000 1.141 113 V CB -0.338 31.166 31.823 -0.533 0.000 1.037 113 V HN 0.688 nan 8.190 nan 0.000 0.433 114 A N -0.729 121.969 122.820 -0.204 0.000 2.544 114 A HA 0.826 5.147 4.320 0.001 0.000 0.291 114 A C 0.855 178.364 177.584 -0.125 0.000 1.055 114 A CA -0.042 51.913 52.037 -0.135 0.000 0.651 114 A CB 0.337 19.264 19.000 -0.122 0.000 1.296 114 A HN 0.948 nan 8.150 nan 0.000 0.431 115 A N -0.095 122.689 122.820 -0.060 0.000 1.948 115 A HA -0.045 4.275 4.320 0.001 0.000 0.220 115 A C 1.224 178.787 177.584 -0.036 0.000 1.177 115 A CA 2.401 54.440 52.037 0.003 0.000 0.636 115 A CB -0.493 18.521 19.000 0.025 0.000 0.815 115 A HN 1.256 nan 8.150 nan 0.000 0.449 116 E N -1.495 118.643 120.200 -0.104 0.000 2.810 116 E HA 0.369 4.719 4.350 0.001 0.000 0.214 116 E C -0.611 175.874 176.600 -0.190 0.000 0.980 116 E CA -0.352 55.971 56.400 -0.129 0.000 1.159 116 E CB 0.234 29.912 29.700 -0.037 0.000 1.047 116 E HN 0.272 nan 8.360 nan 0.000 0.484 117 E N 0.559 120.589 120.200 -0.285 0.000 2.222 117 E HA 0.454 4.805 4.350 0.001 0.000 0.267 117 E C -1.772 174.614 176.600 -0.356 0.000 0.884 117 E CA -0.644 55.625 56.400 -0.217 0.000 0.764 117 E CB 1.200 30.829 29.700 -0.117 0.000 1.169 117 E HN 0.165 nan 8.360 nan 0.000 0.413 118 Y N 0.665 120.948 120.300 -0.028 0.000 2.630 118 Y HA 0.758 5.309 4.550 0.001 0.000 0.337 118 Y C -0.541 175.338 175.900 -0.035 0.000 1.051 118 Y CA -1.042 57.042 58.100 -0.027 0.000 1.121 118 Y CB 1.833 40.290 38.460 -0.006 0.000 1.299 118 Y HN 0.210 nan 8.280 nan 0.000 0.498 119 V N 0.819 120.844 119.914 0.184 0.000 2.841 119 V HA 0.281 4.402 4.120 0.001 0.000 0.310 119 V C -1.062 175.103 176.094 0.118 0.000 1.090 119 V CA -1.048 61.301 62.300 0.083 0.000 0.930 119 V CB 2.097 33.901 31.823 -0.031 0.000 1.014 119 V HN 0.772 nan 8.190 nan 0.000 0.425 120 E N 3.084 123.318 120.200 0.057 0.000 2.197 120 E HA 0.597 4.948 4.350 0.001 0.000 0.281 120 E C -1.589 175.028 176.600 0.029 0.000 0.995 120 E CA -0.441 55.970 56.400 0.018 0.000 0.808 120 E CB 1.890 31.591 29.700 0.002 0.000 1.093 120 E HN 0.436 nan 8.360 nan 0.000 0.394 121 V N 4.545 124.442 119.914 -0.028 0.000 2.347 121 V HA 0.240 4.361 4.120 0.001 0.000 0.280 121 V C -0.156 175.993 176.094 0.091 0.000 1.021 121 V CA -0.529 61.789 62.300 0.030 0.000 0.847 121 V CB 1.568 33.337 31.823 -0.089 0.000 0.990 121 V HN 0.748 nan 8.190 nan 0.000 0.444 122 T N 6.095 120.754 114.554 0.175 0.000 2.767 122 T HA 0.406 4.757 4.350 0.001 0.000 0.284 122 T C -0.033 174.820 174.700 0.254 0.000 0.973 122 T CA -0.377 61.828 62.100 0.174 0.000 0.996 122 T CB 0.868 69.805 68.868 0.115 0.000 0.927 122 T HN 0.585 nan 8.240 nan 0.000 0.456 123 R N 2.905 123.508 120.500 0.172 0.000 2.294 123 R HA 0.589 4.930 4.340 0.001 0.000 0.319 123 R C -1.579 174.727 176.300 0.010 0.000 0.984 123 R CA -0.438 55.698 56.100 0.060 0.000 0.861 123 R CB 0.753 30.943 30.300 -0.182 0.000 1.104 123 R HN 0.414 nan 8.270 nan 0.000 0.451 124 V N 5.613 125.565 119.914 0.062 0.000 2.380 124 V HA 0.364 4.484 4.120 0.001 0.000 0.286 124 V C 0.915 177.067 176.094 0.097 0.000 1.015 124 V CA 0.324 62.673 62.300 0.083 0.000 0.834 124 V CB 0.881 32.778 31.823 0.123 0.000 1.009 124 V HN 1.178 nan 8.190 nan 0.000 0.428 125 G N 4.902 113.700 108.800 -0.004 0.000 2.596 125 G HA2 -0.292 3.669 3.960 0.001 0.000 0.304 125 G HA3 -0.292 3.669 3.960 0.001 0.000 0.304 125 G C 0.502 175.273 174.900 -0.214 0.000 1.189 125 G CA 0.743 45.819 45.100 -0.040 0.000 0.986 125 G HN 0.584 nan 8.290 nan 0.000 0.548 126 D N 0.872 121.033 120.400 -0.398 0.000 2.349 126 D HA 0.307 4.948 4.640 0.001 0.000 0.214 126 D C 0.534 176.245 176.300 -0.981 0.000 1.063 126 D CA 0.424 54.003 54.000 -0.702 0.000 0.847 126 D CB 0.103 40.401 40.800 -0.837 0.000 0.933 126 D HN 0.198 nan 8.370 nan 0.000 0.513 127 F N 0.259 120.018 119.950 -0.318 0.000 2.483 127 F HA 0.380 4.908 4.527 0.001 0.000 0.329 127 F C 0.896 176.328 175.800 -0.613 0.000 1.064 127 F CA -0.773 56.999 58.000 -0.380 0.000 0.986 127 F CB 1.188 40.081 39.000 -0.177 0.000 1.218 127 F HN -0.172 nan 8.300 nan 0.000 0.484 128 H N 0.516 119.583 119.070 -0.005 0.000 2.600 128 H HA 0.400 4.957 4.556 0.001 0.000 0.357 128 H C -1.630 173.605 175.328 -0.156 0.000 1.106 128 H CA -0.807 55.264 56.048 0.039 0.000 1.193 128 H CB 1.941 31.734 29.762 0.051 0.000 1.594 128 H HN 0.528 nan 8.280 nan 0.000 0.526 129 Y N -0.040 120.376 120.300 0.194 0.000 2.425 129 Y HA 0.198 4.749 4.550 0.001 0.000 0.344 129 Y C 0.221 176.180 175.900 0.098 0.000 0.969 129 Y CA -0.960 57.224 58.100 0.141 0.000 1.052 129 Y CB 1.807 40.335 38.460 0.114 0.000 1.215 129 Y HN 0.278 nan 8.280 nan 0.000 0.451 130 V N 2.960 122.972 119.914 0.163 0.000 2.326 130 V HA 0.031 4.152 4.120 0.001 0.000 0.249 130 V C 0.799 176.962 176.094 0.114 0.000 1.114 130 V CA 0.393 62.684 62.300 -0.015 0.000 1.028 130 V CB -0.309 31.160 31.823 -0.590 0.000 1.170 130 V HN 1.028 nan 8.190 nan 0.000 0.494 131 T N 0.448 115.074 114.554 0.119 0.000 3.169 131 T HA 0.417 4.768 4.350 0.001 0.000 0.250 131 T C 0.701 175.452 174.700 0.086 0.000 1.111 131 T CA 0.370 62.538 62.100 0.113 0.000 1.010 131 T CB 0.249 69.168 68.868 0.085 0.000 0.984 131 T HN 0.812 nan 8.240 nan 0.000 0.537 132 G N 1.145 109.990 108.800 0.075 0.000 2.547 132 G HA2 0.566 4.527 3.960 0.001 0.000 0.291 132 G HA3 0.566 4.527 3.960 0.001 0.000 0.291 132 G C -1.604 173.334 174.900 0.064 0.000 1.471 132 G CA -1.143 43.998 45.100 0.068 0.000 0.798 132 G HN 0.611 nan 8.290 nan 0.000 0.504 133 M N -0.444 119.199 119.600 0.073 0.000 2.365 133 M HA 0.456 4.937 4.480 0.001 0.000 0.288 133 M C 0.634 176.978 176.300 0.073 0.000 1.152 133 M CA -0.450 54.895 55.300 0.074 0.000 0.948 133 M CB 1.701 34.355 32.600 0.090 0.000 1.729 133 M HN 0.634 nan 8.290 nan 0.000 0.487 134 T N -1.590 113.014 114.554 0.083 0.000 2.915 134 T HA 0.074 4.424 4.350 0.001 0.000 0.269 134 T C 0.555 175.289 174.700 0.056 0.000 1.071 134 T CA 1.354 63.501 62.100 0.079 0.000 1.132 134 T CB -0.400 68.537 68.868 0.114 0.000 0.878 134 T HN 0.790 nan 8.240 nan 0.000 0.479 135 T N 1.510 116.095 114.554 0.051 0.000 2.916 135 T HA 0.453 4.804 4.350 0.001 0.000 0.305 135 T C -1.414 173.319 174.700 0.055 0.000 1.119 135 T CA -0.899 61.226 62.100 0.043 0.000 1.008 135 T CB 2.244 71.129 68.868 0.027 0.000 1.129 135 T HN 0.177 nan 8.240 nan 0.000 0.480 136 D N 1.084 121.514 120.400 0.051 0.000 2.389 136 D HA 0.283 4.924 4.640 0.001 0.000 0.247 136 D C 0.622 176.958 176.300 0.060 0.000 1.128 136 D CA 0.611 54.648 54.000 0.062 0.000 0.884 136 D CB 0.280 41.108 40.800 0.046 0.000 1.194 136 D HN 0.596 nan 8.370 nan 0.000 0.441 137 N N 0.814 119.564 118.700 0.082 0.000 2.829 137 N HA -0.181 4.559 4.740 0.001 0.000 0.250 137 N C -0.475 175.084 175.510 0.083 0.000 1.090 137 N CA 0.857 53.952 53.050 0.076 0.000 0.781 137 N CB -1.297 37.214 38.487 0.039 0.000 1.124 137 N HN 0.310 nan 8.380 nan 0.000 0.559 138 V N -1.278 118.692 119.914 0.095 0.000 2.763 138 V HA 0.138 4.259 4.120 0.001 0.000 0.306 138 V C 1.064 177.203 176.094 0.074 0.000 1.059 138 V CA -0.291 62.042 62.300 0.055 0.000 1.138 138 V CB 0.788 32.622 31.823 0.020 0.000 0.940 138 V HN 0.115 nan 8.190 nan 0.000 0.489 139 K N 2.767 123.179 120.400 0.021 0.000 2.219 139 K HA 0.583 4.904 4.320 0.001 0.000 0.258 139 K C -0.357 176.223 176.600 -0.034 0.000 1.008 139 K CA 0.022 56.322 56.287 0.023 0.000 0.928 139 K CB 0.997 33.492 32.500 -0.008 0.000 0.983 139 K HN 0.982 nan 8.250 nan 0.000 0.484 140 C N 2.381 121.669 119.300 -0.020 0.000 3.181 140 C HA 0.400 4.861 4.460 0.001 0.000 0.362 140 C C -2.799 172.136 174.990 -0.092 0.000 1.125 140 C CA -1.546 57.376 59.018 -0.159 0.000 1.265 140 C CB 1.251 28.896 27.740 -0.158 0.000 1.632 140 C HN 0.622 nan 8.230 nan 0.000 0.525 141 P HA 0.191 nan 4.420 nan 0.000 0.272 141 P C 0.503 177.874 177.300 0.117 0.000 1.230 141 P CA -0.211 62.905 63.100 0.027 0.000 0.788 141 P CB 0.297 32.081 31.700 0.140 0.000 0.949 142 c N -0.534 118.132 118.600 0.109 0.000 2.697 142 c HA 0.240 4.811 4.570 0.001 0.000 0.267 142 c C 0.095 174.238 174.090 0.089 0.000 1.278 142 c CA 0.008 56.389 56.329 0.086 0.000 1.708 142 c CB -1.557 40.986 42.510 0.055 0.000 1.860 142 c HN 0.476 nan 8.230 nan 0.000 0.589 143 Q N 0.987 120.863 119.800 0.126 0.000 2.315 143 Q HA 0.575 4.916 4.340 0.001 0.000 0.273 143 Q C -0.579 175.414 176.000 -0.012 0.000 1.053 143 Q CA -0.649 55.180 55.803 0.044 0.000 0.817 143 Q CB 2.532 31.264 28.738 -0.010 0.000 1.326 143 Q HN 0.315 nan 8.270 nan 0.000 0.423 144 V N -0.663 119.124 119.914 -0.212 0.000 2.924 144 V HA 0.451 4.571 4.120 0.001 0.000 0.305 144 V C -2.317 173.409 176.094 -0.613 0.000 1.073 144 V CA -0.961 60.976 62.300 -0.606 0.000 1.098 144 V CB -0.363 31.105 31.823 -0.591 0.000 1.000 144 V HN 0.654 nan 8.190 nan 0.000 0.484 145 P HA 0.609 nan 4.420 nan 0.000 0.321 145 P C -0.592 176.286 177.300 -0.703 0.000 1.304 145 P CA -0.645 61.971 63.100 -0.807 0.000 0.759 145 P CB 0.470 31.580 31.700 -0.984 0.000 1.385 146 A N 0.137 122.651 122.820 -0.511 0.000 2.371 146 A HA 0.343 4.664 4.320 0.001 0.000 0.257 146 A C -1.535 175.907 177.584 -0.236 0.000 1.089 146 A CA -0.979 50.947 52.037 -0.185 0.000 0.794 146 A CB -1.045 18.002 19.000 0.078 0.000 1.029 146 A HN 0.357 nan 8.150 nan 0.000 0.488 147 P HA -0.284 nan 4.420 nan 0.000 0.218 147 P C 1.276 178.473 177.300 -0.173 0.000 1.154 147 P CA 1.953 64.946 63.100 -0.177 0.000 0.872 147 P CB 0.029 31.762 31.700 0.056 0.000 0.790 148 E N -0.968 119.166 120.200 -0.110 0.000 2.331 148 E HA -0.194 4.157 4.350 0.001 0.000 0.199 148 E C 1.146 177.648 176.600 -0.162 0.000 1.008 148 E CA 1.185 57.469 56.400 -0.193 0.000 0.843 148 E CB -1.082 28.434 29.700 -0.306 0.000 0.761 148 E HN 0.291 nan 8.360 nan 0.000 0.507 149 F N 0.381 120.209 119.950 -0.203 0.000 2.789 149 F HA 0.243 4.771 4.527 0.002 0.000 0.300 149 F C 0.826 176.593 175.800 -0.056 0.000 1.132 149 F CA -0.035 57.921 58.000 -0.073 0.000 1.404 149 F CB -0.121 38.733 39.000 -0.244 0.000 1.114 149 F HN -0.168 nan 8.300 nan 0.000 0.584 150 F N 0.030 119.965 119.950 -0.026 0.000 2.399 150 F HA 0.093 4.621 4.527 0.001 0.000 0.342 150 F C 1.748 177.252 175.800 -0.493 0.000 1.106 150 F CA -0.442 57.433 58.000 -0.208 0.000 1.196 150 F CB 0.936 39.740 39.000 -0.327 0.000 1.163 150 F HN -0.255 nan 8.300 nan 0.000 0.547 151 T N 0.460 114.895 114.554 -0.197 0.000 2.857 151 T HA -0.126 4.225 4.350 0.001 0.000 0.266 151 T C 0.269 174.811 174.700 -0.262 0.000 1.048 151 T CA 1.104 62.942 62.100 -0.436 0.000 1.139 151 T CB -0.114 68.757 68.868 0.005 0.000 0.874 151 T HN 0.532 nan 8.240 nan 0.000 0.455 152 E N 0.024 120.119 120.200 -0.175 0.000 2.343 152 E HA 0.507 4.858 4.350 0.001 0.000 0.278 152 E C -2.028 174.455 176.600 -0.196 0.000 0.910 152 E CA -0.496 55.805 56.400 -0.165 0.000 0.757 152 E CB 2.235 31.826 29.700 -0.182 0.000 1.218 152 E HN -0.121 nan 8.360 nan 0.000 0.435 153 V N 4.001 123.828 119.914 -0.146 0.000 2.525 153 V HA 0.209 4.329 4.120 0.001 0.000 0.299 153 V C -0.713 175.345 176.094 -0.060 0.000 1.034 153 V CA -0.739 61.460 62.300 -0.168 0.000 0.863 153 V CB 1.712 33.451 31.823 -0.139 0.000 0.999 153 V HN 0.908 nan 8.190 nan 0.000 0.423 154 D N 4.426 124.796 120.400 -0.049 0.000 2.692 154 D HA -0.209 4.432 4.640 0.001 0.000 0.233 154 D C 1.359 177.650 176.300 -0.015 0.000 1.172 154 D CA 1.746 55.744 54.000 -0.004 0.000 0.636 154 D CB -0.884 39.944 40.800 0.046 0.000 1.028 154 D HN 1.447 nan 8.370 nan 0.000 0.419 155 G N -2.222 106.552 108.800 -0.043 0.000 2.179 155 G HA2 -0.324 3.637 3.960 0.001 0.000 0.260 155 G HA3 -0.324 3.637 3.960 0.001 0.000 0.260 155 G C 0.374 175.259 174.900 -0.025 0.000 0.977 155 G CA 0.288 45.364 45.100 -0.040 0.000 0.641 155 G HN 0.607 nan 8.290 nan 0.000 0.533 156 V N 1.873 121.784 119.914 -0.005 0.000 2.370 156 V HA 0.499 4.620 4.120 0.001 0.000 0.283 156 V C 0.984 177.084 176.094 0.010 0.000 1.023 156 V CA -0.922 61.400 62.300 0.035 0.000 0.857 156 V CB 1.553 33.444 31.823 0.113 0.000 0.985 156 V HN 0.436 nan 8.190 nan 0.000 0.443 157 R N 3.572 124.079 120.500 0.012 0.000 2.491 157 R HA 0.355 4.696 4.340 0.001 0.000 0.283 157 R C 0.179 176.480 176.300 0.001 0.000 1.072 157 R CA -0.114 55.979 56.100 -0.011 0.000 1.048 157 R CB 0.621 30.925 30.300 0.008 0.000 0.983 157 R HN 0.764 nan 8.270 nan 0.000 0.450 158 L N 2.711 123.911 121.223 -0.038 0.000 2.749 158 L HA 0.240 4.581 4.340 0.001 0.000 0.242 158 L C 0.395 177.376 176.870 0.185 0.000 1.103 158 L CA -0.105 54.713 54.840 -0.036 0.000 0.906 158 L CB 0.219 42.206 42.059 -0.119 0.000 1.228 158 L HN 0.625 nan 8.230 nan 0.000 0.517 159 H N -0.295 118.775 119.070 -0.000 0.000 2.499 159 H HA 0.357 4.914 4.556 0.001 0.000 0.340 159 H C 0.271 175.643 175.328 0.073 0.000 1.148 159 H CA -0.951 55.121 56.048 0.040 0.000 1.215 159 H CB 1.930 31.742 29.762 0.085 0.000 1.529 159 H HN -0.052 nan 8.280 nan 0.000 0.510 160 R N 1.234 121.854 120.500 0.200 0.000 2.153 160 R HA -0.084 4.256 4.340 0.001 0.000 0.218 160 R C -0.036 176.373 176.300 0.182 0.000 1.072 160 R CA 0.689 56.886 56.100 0.160 0.000 0.990 160 R CB 0.120 30.493 30.300 0.122 0.000 0.889 160 R HN 0.470 nan 8.270 nan 0.000 0.452 161 Y N 1.097 121.457 120.300 0.100 0.000 2.369 161 Y HA 0.463 5.014 4.550 0.001 0.000 0.337 161 Y C -1.014 174.975 175.900 0.149 0.000 0.961 161 Y CA -1.251 56.903 58.100 0.091 0.000 1.186 161 Y CB 1.121 39.617 38.460 0.060 0.000 1.139 161 Y HN 0.013 nan 8.280 nan 0.000 0.494 162 A N 7.843 130.432 122.820 -0.386 0.000 2.599 162 A HA 0.573 4.894 4.320 0.001 0.000 0.281 162 A C -2.961 174.473 177.584 -0.251 0.000 1.137 162 A CA -1.404 50.495 52.037 -0.231 0.000 0.767 162 A CB 0.305 19.289 19.000 -0.026 0.000 1.266 162 A HN 0.611 nan 8.150 nan 0.000 0.420 163 P HA 0.452 nan 4.420 nan 0.000 0.271 163 P C 0.476 177.825 177.300 0.082 0.000 1.218 163 P CA -0.056 62.973 63.100 -0.120 0.000 0.780 163 P CB 0.946 32.576 31.700 -0.117 0.000 0.901 164 A N 1.970 124.809 122.820 0.031 0.000 2.583 164 A HA 0.035 4.355 4.320 0.001 0.000 0.231 164 A C 0.344 177.999 177.584 0.118 0.000 1.065 164 A CA 0.030 52.087 52.037 0.033 0.000 0.760 164 A CB -0.303 18.702 19.000 0.008 0.000 1.001 164 A HN 0.721 nan 8.150 nan 0.000 0.509 165 C N 3.896 123.211 119.300 0.024 0.000 2.223 165 C HA 0.466 4.927 4.460 0.001 0.000 0.324 165 C C 0.698 175.708 174.990 0.033 0.000 1.196 165 C CA -0.966 58.071 59.018 0.031 0.000 1.628 165 C CB -1.440 26.149 27.740 -0.253 0.000 2.229 165 C HN 0.886 nan 8.230 nan 0.000 0.486 166 K N 4.904 125.353 120.400 0.082 0.000 2.285 166 K HA 0.164 4.485 4.320 0.001 0.000 0.255 166 K C -2.229 174.390 176.600 0.032 0.000 1.000 166 K CA -0.483 55.833 56.287 0.048 0.000 0.887 166 K CB 0.043 32.576 32.500 0.056 0.000 0.997 166 K HN 0.491 nan 8.250 nan 0.000 0.510 167 P HA -0.043 nan 4.420 nan 0.000 0.265 167 P C -0.749 176.565 177.300 0.024 0.000 1.193 167 P CA 0.349 63.459 63.100 0.015 0.000 0.765 167 P CB 0.357 32.066 31.700 0.015 0.000 0.823 168 L N 3.992 125.225 121.223 0.017 0.000 2.360 168 L HA 0.178 4.518 4.340 0.001 0.000 0.276 168 L C 0.343 177.233 176.870 0.033 0.000 1.121 168 L CA -0.255 54.601 54.840 0.027 0.000 0.845 168 L CB 0.021 42.088 42.059 0.014 0.000 1.143 168 L HN 0.211 nan 8.230 nan 0.000 0.452 169 L N 5.234 126.485 121.223 0.046 0.000 2.260 169 L HA 0.340 4.681 4.340 0.001 0.000 0.289 169 L C 0.833 177.739 176.870 0.061 0.000 1.057 169 L CA -0.115 54.754 54.840 0.050 0.000 0.811 169 L CB 0.772 42.864 42.059 0.055 0.000 1.184 169 L HN 0.611 nan 8.230 nan 0.000 0.429 170 R N 1.915 122.447 120.500 0.053 0.000 2.472 170 R HA 0.243 4.584 4.340 0.001 0.000 0.279 170 R C -0.618 175.719 176.300 0.062 0.000 0.953 170 R CA -0.057 56.079 56.100 0.060 0.000 1.088 170 R CB 0.587 30.913 30.300 0.043 0.000 1.197 170 R HN 0.625 nan 8.270 nan 0.000 0.536 171 E N 0.256 120.491 120.200 0.058 0.000 2.372 171 E HA 0.176 4.527 4.350 0.001 0.000 0.279 171 E C -0.685 175.944 176.600 0.049 0.000 0.946 171 E CA -0.829 55.602 56.400 0.052 0.000 0.769 171 E CB 1.645 31.366 29.700 0.036 0.000 1.230 171 E HN -0.028 nan 8.360 nan 0.000 0.442 172 E N -1.179 119.048 120.200 0.045 0.000 3.426 172 E HA -0.253 4.098 4.350 0.001 0.000 0.291 172 E C 0.129 176.753 176.600 0.039 0.000 0.898 172 E CA 1.243 57.664 56.400 0.035 0.000 0.970 172 E CB -1.276 28.439 29.700 0.025 0.000 1.489 172 E HN 0.405 nan 8.360 nan 0.000 0.461 173 V N -2.539 117.410 119.914 0.059 0.000 3.093 173 V HA 0.856 4.977 4.120 0.001 0.000 0.320 173 V C 0.475 176.620 176.094 0.085 0.000 1.093 173 V CA -0.145 62.196 62.300 0.068 0.000 1.016 173 V CB 1.976 33.849 31.823 0.082 0.000 1.096 173 V HN 0.184 nan 8.190 nan 0.000 0.452 174 T N -0.733 113.872 114.554 0.084 0.000 2.883 174 T HA 0.832 5.182 4.350 0.001 0.000 0.296 174 T C -0.908 173.883 174.700 0.153 0.000 1.117 174 T CA -0.584 61.551 62.100 0.059 0.000 1.006 174 T CB 1.952 70.790 68.868 -0.050 0.000 1.191 174 T HN 1.338 nan 8.240 nan 0.000 0.508 175 F N -0.106 119.911 119.950 0.111 0.000 2.593 175 F HA 0.885 5.412 4.527 0.001 0.000 0.320 175 F C -1.827 174.060 175.800 0.146 0.000 1.060 175 F CA -1.812 56.248 58.000 0.100 0.000 0.940 175 F CB 0.884 39.935 39.000 0.086 0.000 1.268 175 F HN 0.410 nan 8.300 nan 0.000 0.475 176 L N 3.057 124.459 121.223 0.297 0.000 2.287 176 L HA 0.563 4.904 4.340 0.001 0.000 0.287 176 L C -0.516 176.521 176.870 0.278 0.000 1.022 176 L CA -0.672 54.293 54.840 0.208 0.000 0.814 176 L CB 1.646 43.770 42.059 0.107 0.000 1.217 176 L HN 0.615 nan 8.230 nan 0.000 0.420 177 V N 4.162 124.269 119.914 0.321 0.000 2.266 177 V HA 0.715 4.835 4.120 0.001 0.000 0.271 177 V C 0.853 177.064 176.094 0.195 0.000 1.032 177 V CA 0.426 62.882 62.300 0.260 0.000 0.806 177 V CB 0.110 32.085 31.823 0.254 0.000 1.052 177 V HN 1.029 nan 8.190 nan 0.000 0.449 178 G N 4.326 113.197 108.800 0.118 0.000 2.652 178 G HA2 -0.247 3.713 3.960 0.001 0.000 0.278 178 G HA3 -0.247 3.713 3.960 0.001 0.000 0.278 178 G C 0.182 175.120 174.900 0.065 0.000 1.263 178 G CA 0.513 45.662 45.100 0.081 0.000 0.966 178 G HN 0.550 nan 8.290 nan 0.000 0.544 179 L N 2.388 123.645 121.223 0.056 0.000 2.817 179 L HA 0.452 4.793 4.340 0.001 0.000 0.248 179 L C 0.806 177.674 176.870 -0.002 0.000 1.133 179 L CA -0.121 54.733 54.840 0.023 0.000 0.935 179 L CB 0.168 42.234 42.059 0.012 0.000 1.266 179 L HN 0.468 nan 8.230 nan 0.000 0.535 180 N N 0.360 119.071 118.700 0.019 0.000 2.508 180 N HA 0.288 5.028 4.740 0.001 0.000 0.285 180 N C -0.456 174.942 175.510 -0.186 0.000 1.144 180 N CA -0.192 52.794 53.050 -0.107 0.000 0.978 180 N CB 0.995 39.425 38.487 -0.096 0.000 1.180 180 N HN 0.170 nan 8.380 nan 0.000 0.484 181 Q N 0.963 120.502 119.800 -0.435 0.000 2.312 181 Q HA 0.437 4.778 4.340 0.001 0.000 0.263 181 Q C -1.307 174.222 176.000 -0.784 0.000 0.995 181 Q CA -0.566 54.991 55.803 -0.411 0.000 0.853 181 Q CB 1.638 30.226 28.738 -0.250 0.000 1.300 181 Q HN 0.502 nan 8.270 nan 0.000 0.448 182 Y N 0.797 120.782 120.300 -0.525 0.000 2.406 182 Y HA 0.270 4.820 4.550 0.001 0.000 0.340 182 Y C -0.217 175.349 175.900 -0.558 0.000 0.975 182 Y CA -0.969 56.761 58.100 -0.615 0.000 1.056 182 Y CB 1.302 39.198 38.460 -0.939 0.000 1.210 182 Y HN 0.425 nan 8.280 nan 0.000 0.448 183 L N 3.797 124.954 121.223 -0.110 0.000 2.467 183 L HA 0.293 4.634 4.340 0.001 0.000 0.270 183 L C -0.215 176.735 176.870 0.133 0.000 1.205 183 L CA -0.183 54.657 54.840 -0.001 0.000 0.828 183 L CB 0.872 42.944 42.059 0.022 0.000 1.101 183 L HN 0.498 nan 8.230 nan 0.000 0.479 184 V N 4.202 124.234 119.914 0.197 0.000 2.788 184 V HA 0.334 4.454 4.120 0.001 0.000 0.307 184 V C 1.322 177.567 176.094 0.252 0.000 1.069 184 V CA 1.017 63.496 62.300 0.299 0.000 1.173 184 V CB 0.407 32.353 31.823 0.206 0.000 0.925 184 V HN 1.160 nan 8.190 nan 0.000 0.492 185 G N 3.339 112.320 108.800 0.303 0.000 2.213 185 G HA2 -0.220 3.741 3.960 0.001 0.000 0.226 185 G HA3 -0.220 3.741 3.960 0.001 0.000 0.226 185 G C 0.335 175.453 174.900 0.364 0.000 0.992 185 G CA 0.069 45.317 45.100 0.246 0.000 0.632 185 G HN 0.758 nan 8.290 nan 0.000 0.511 186 S N 1.505 117.460 115.700 0.425 0.000 2.565 186 S HA 0.482 4.953 4.470 0.001 0.000 0.276 186 S C 0.615 175.456 174.600 0.401 0.000 1.326 186 S CA 0.161 58.609 58.200 0.414 0.000 1.045 186 S CB 1.241 64.658 63.200 0.361 0.000 0.918 186 S HN 0.840 nan 8.310 nan 0.000 0.505 187 Q N 2.423 122.326 119.800 0.172 0.000 2.443 187 Q HA 0.388 4.729 4.340 0.001 0.000 0.232 187 Q C -0.816 175.141 176.000 -0.071 0.000 1.026 187 Q CA -0.607 55.016 55.803 -0.300 0.000 0.924 187 Q CB 0.245 28.491 28.738 -0.819 0.000 1.256 187 Q HN 0.526 nan 8.270 nan 0.000 0.519 188 L N 3.121 124.301 121.223 -0.071 0.000 2.499 188 L HA 0.022 4.363 4.340 0.001 0.000 0.273 188 L C -1.584 175.244 176.870 -0.070 0.000 1.195 188 L CA -1.139 53.686 54.840 -0.025 0.000 0.882 188 L CB 0.340 42.420 42.059 0.036 0.000 1.133 188 L HN 0.683 nan 8.230 nan 0.000 0.483 189 P HA -0.196 nan 4.420 nan 0.000 0.218 189 P C 0.924 178.218 177.300 -0.010 0.000 1.154 189 P CA 1.416 64.440 63.100 -0.126 0.000 0.872 189 P CB 0.088 31.673 31.700 -0.192 0.000 0.790 190 c N -0.638 117.966 118.600 0.007 0.000 2.509 190 c HA 0.153 4.724 4.570 0.001 0.000 0.301 190 c C 0.950 175.060 174.090 0.034 0.000 1.317 190 c CA -0.256 56.089 56.329 0.026 0.000 1.667 190 c CB -2.191 40.335 42.510 0.027 0.000 1.717 190 c HN 0.261 nan 8.230 nan 0.000 0.595 191 E N 2.144 122.368 120.200 0.040 0.000 2.175 191 E HA 0.259 4.609 4.350 0.001 0.000 0.278 191 E C -2.163 174.499 176.600 0.103 0.000 0.969 191 E CA -1.619 54.827 56.400 0.075 0.000 0.796 191 E CB 1.188 30.946 29.700 0.096 0.000 1.104 191 E HN 0.232 nan 8.360 nan 0.000 0.395 192 P HA -0.060 nan 4.420 nan 0.000 0.267 192 P C -0.401 177.019 177.300 0.200 0.000 1.205 192 P CA 0.086 63.270 63.100 0.140 0.000 0.765 192 P CB 0.712 32.492 31.700 0.133 0.000 0.828 193 E N 4.523 124.767 120.200 0.075 0.000 2.392 193 E HA 0.096 4.446 4.350 0.001 0.000 0.264 193 E C -2.050 174.486 176.600 -0.106 0.000 1.024 193 E CA -1.685 54.685 56.400 -0.049 0.000 0.903 193 E CB 0.100 29.777 29.700 -0.039 0.000 0.963 193 E HN 0.268 nan 8.360 nan 0.000 0.432 194 P HA 0.034 nan 4.420 nan 0.000 0.270 194 P C -0.639 176.580 177.300 -0.136 0.000 1.242 194 P CA -0.082 62.755 63.100 -0.437 0.000 0.768 194 P CB 0.350 31.508 31.700 -0.903 0.000 0.820 195 D N 2.085 122.478 120.400 -0.011 0.000 2.368 195 D HA -0.059 4.582 4.640 0.001 0.000 0.240 195 D C 0.942 177.236 176.300 -0.010 0.000 1.169 195 D CA -0.378 53.621 54.000 -0.001 0.000 0.906 195 D CB 1.053 41.870 40.800 0.028 0.000 1.187 195 D HN 0.213 nan 8.370 nan 0.000 0.435 196 V N -1.906 118.003 119.914 -0.008 0.000 3.488 196 V HA 0.246 4.367 4.120 0.001 0.000 0.286 196 V C 0.791 176.885 176.094 0.001 0.000 1.206 196 V CA 0.067 62.362 62.300 -0.008 0.000 1.238 196 V CB -1.689 30.130 31.823 -0.007 0.000 1.004 196 V HN 0.643 nan 8.190 nan 0.000 0.445 197 A N 0.563 123.390 122.820 0.010 0.000 2.347 197 A HA 0.702 5.023 4.320 0.001 0.000 0.287 197 A C -0.110 177.483 177.584 0.016 0.000 1.199 197 A CA -0.063 51.984 52.037 0.016 0.000 0.851 197 A CB 0.412 19.427 19.000 0.025 0.000 1.118 197 A HN 0.629 nan 8.150 nan 0.000 0.525 198 V N 0.000 119.920 119.914 0.010 0.000 2.409 198 V HA 0.000 4.121 4.120 0.001 0.000 0.244 198 V CA 0.000 62.305 62.300 0.009 0.000 1.235 198 V CB 0.000 31.825 31.823 0.004 0.000 1.184 198 V HN 0.000 nan 8.190 nan 0.000 0.556