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 1ukf_1_A DATA FIRST_RESID 81 DATA SEQUENCE SLSDFSVASR DVNHNNICAG LSTEWLVMSS DGDAESRMDH LDYNGEGQSR DATA SEQUENCE GSERHQVYND ALRAALSNDD EAPFFTASTA VIEDAGFSLR REPKTVHASG DATA SEQUENCE GSAQLGQTVA HDVAQSGRKH LLSLRFANVQ GHAIACSCEG SQFKLFDPNL DATA SEQUENCE GEFQSSRSAA PQLIKGLIDH YNSLNYDVAC VNEFRVSV 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 81 S HA 0.000 nan 4.470 nan 0.000 0.327 81 S C 0.000 174.689 174.600 0.149 0.000 1.055 81 S CA 0.000 58.242 58.200 0.070 0.000 1.107 81 S CB 0.000 63.216 63.200 0.026 0.000 0.593 82 L N 4.123 125.453 121.223 0.178 0.000 2.083 82 L HA 0.044 4.385 4.340 0.000 0.000 0.209 82 L C 2.516 179.579 176.870 0.321 0.000 1.083 82 L CA 3.137 58.121 54.840 0.239 0.000 0.752 82 L CB -0.980 41.103 42.059 0.040 0.000 0.899 82 L HN 0.915 nan 8.230 nan 0.000 0.433 83 S N -1.868 113.948 115.700 0.193 0.000 2.442 83 S HA -0.177 4.293 4.470 0.000 0.000 0.236 83 S C 1.640 176.295 174.600 0.092 0.000 1.007 83 S CA 1.093 59.390 58.200 0.161 0.000 0.965 83 S CB -0.764 62.482 63.200 0.077 0.000 0.773 83 S HN 0.529 nan 8.310 nan 0.000 0.504 84 D N 0.823 121.216 120.400 -0.012 0.000 2.264 84 D HA 0.018 4.659 4.640 0.000 0.000 0.208 84 D C 0.911 177.062 176.300 -0.249 0.000 0.966 84 D CA 0.880 54.760 54.000 -0.200 0.000 0.864 84 D CB -0.251 40.314 40.800 -0.391 0.000 0.933 84 D HN 0.568 nan 8.370 nan 0.000 0.499 85 F N 0.298 120.354 119.950 0.177 0.000 2.749 85 F HA 0.096 4.623 4.527 0.000 0.000 0.300 85 F C 1.370 177.329 175.800 0.265 0.000 1.103 85 F CA -0.280 57.860 58.000 0.234 0.000 1.342 85 F CB 0.309 39.472 39.000 0.271 0.000 1.098 85 F HN -0.310 nan 8.300 nan 0.000 0.586 86 S N 0.805 116.691 115.700 0.311 0.000 2.533 86 S HA 0.187 4.657 4.470 0.000 0.000 0.282 86 S C 1.074 175.623 174.600 -0.085 0.000 1.304 86 S CA -0.214 57.928 58.200 -0.097 0.000 1.063 86 S CB 0.932 64.043 63.200 -0.148 0.000 0.881 86 S HN 0.191 nan 8.310 nan 0.000 0.493 87 V N 2.373 122.195 119.914 -0.154 0.000 3.572 87 V HA 0.714 4.835 4.120 0.000 0.000 0.260 87 V C 0.444 176.487 176.094 -0.085 0.000 1.324 87 V CA 0.399 62.661 62.300 -0.063 0.000 1.068 87 V CB -0.310 31.515 31.823 0.002 0.000 0.837 87 V HN 1.025 nan 8.190 nan 0.000 0.450 88 A N 0.493 123.219 122.820 -0.157 0.000 2.741 88 A HA 0.642 4.962 4.320 0.000 0.000 0.298 88 A C -0.259 177.227 177.584 -0.163 0.000 1.153 88 A CA 0.261 52.232 52.037 -0.110 0.000 0.816 88 A CB 0.825 19.799 19.000 -0.044 0.000 1.396 88 A HN 0.342 nan 8.150 nan 0.000 0.407 89 S N 1.218 116.827 115.700 -0.152 0.000 2.528 89 S HA 0.694 5.164 4.470 0.000 0.000 0.277 89 S C -0.017 174.548 174.600 -0.058 0.000 1.297 89 S CA 0.118 58.234 58.200 -0.141 0.000 1.052 89 S CB 0.263 63.403 63.200 -0.099 0.000 0.917 89 S HN 0.808 nan 8.310 nan 0.000 0.492 90 R N 2.931 123.413 120.500 -0.030 0.000 2.937 90 R HA 0.196 4.537 4.340 0.000 0.000 0.273 90 R C -2.291 174.034 176.300 0.043 0.000 1.176 90 R CA -0.376 55.733 56.100 0.016 0.000 1.132 90 R CB 0.874 31.185 30.300 0.019 0.000 1.270 90 R HN 0.652 nan 8.270 nan 0.000 0.425 91 D N 3.733 124.173 120.400 0.068 0.000 2.411 91 D HA 0.138 4.778 4.640 0.000 0.000 0.225 91 D C 0.528 176.908 176.300 0.132 0.000 1.156 91 D CA -0.126 53.937 54.000 0.104 0.000 0.874 91 D CB 1.181 42.057 40.800 0.127 0.000 1.034 91 D HN 0.341 nan 8.370 nan 0.000 0.502 92 V N 1.697 121.642 119.914 0.052 0.000 3.319 92 V HA 0.324 4.445 4.120 0.000 0.000 0.317 92 V C 0.773 176.886 176.094 0.032 0.000 1.411 92 V CA -0.400 61.801 62.300 -0.166 0.000 1.112 92 V CB -0.333 31.389 31.823 -0.168 0.000 1.031 92 V HN 0.273 nan 8.190 nan 0.000 0.448 93 N N 0.456 119.269 118.700 0.188 0.000 2.321 93 N HA 0.110 4.850 4.740 0.000 0.000 0.242 93 N C 1.219 176.864 175.510 0.225 0.000 1.141 93 N CA 0.069 53.224 53.050 0.175 0.000 0.864 93 N CB -0.584 37.970 38.487 0.112 0.000 1.100 93 N HN 0.677 nan 8.380 nan 0.000 0.510 94 H N 0.005 119.250 119.070 0.291 0.000 2.457 94 H HA 0.103 4.659 4.556 0.001 0.000 0.297 94 H C 0.715 176.094 175.328 0.085 0.000 1.092 94 H CA 1.646 57.776 56.048 0.136 0.000 1.309 94 H CB 0.221 29.970 29.762 -0.021 0.000 1.382 94 H HN 0.234 nan 8.280 nan 0.000 0.535 95 N N 0.878 119.644 118.700 0.110 0.000 2.383 95 N HA -0.058 4.682 4.740 0.000 0.000 0.192 95 N C -0.455 175.028 175.510 -0.045 0.000 1.141 95 N CA 0.300 53.354 53.050 0.007 0.000 0.851 95 N CB 0.001 38.548 38.487 0.100 0.000 0.976 95 N HN 0.369 nan 8.380 nan 0.000 0.465 96 N N 0.993 119.662 118.700 -0.053 0.000 2.696 96 N HA -0.177 4.564 4.740 0.000 0.000 0.256 96 N C -0.130 175.218 175.510 -0.271 0.000 1.031 96 N CA 0.555 53.553 53.050 -0.086 0.000 0.730 96 N CB -1.383 37.080 38.487 -0.041 0.000 0.894 96 N HN 0.547 nan 8.380 nan 0.000 0.544 97 I N -2.844 117.503 120.570 -0.372 0.000 3.176 97 I HA 0.243 4.414 4.170 0.000 0.000 0.339 97 I C 1.825 177.627 176.117 -0.524 0.000 1.505 97 I CA -0.962 59.803 61.300 -0.890 0.000 0.969 97 I CB -0.175 37.601 38.000 -0.374 0.000 1.636 97 I HN 0.160 nan 8.210 nan 0.000 0.523 98 C N 0.340 119.442 119.300 -0.328 0.000 2.413 98 C HA -0.071 4.389 4.460 0.000 0.000 0.276 98 C C 2.982 177.911 174.990 -0.102 0.000 1.236 98 C CA 1.286 60.214 59.018 -0.149 0.000 1.735 98 C CB -1.314 26.333 27.740 -0.155 0.000 2.031 98 C HN 0.703 nan 8.230 nan 0.000 0.474 99 A N 1.727 124.511 122.820 -0.061 0.000 1.902 99 A HA 0.195 4.515 4.320 0.000 0.000 0.217 99 A C 2.526 180.143 177.584 0.055 0.000 1.181 99 A CA 2.247 54.202 52.037 -0.136 0.000 0.623 99 A CB -1.571 17.047 19.000 -0.637 0.000 0.818 99 A HN 0.734 nan 8.150 nan 0.000 0.443 100 G N -0.267 108.698 108.800 0.274 0.000 2.404 100 G HA2 -0.138 3.822 3.960 0.000 0.000 0.215 100 G HA3 -0.138 3.822 3.960 0.000 0.000 0.215 100 G C 1.568 176.566 174.900 0.164 0.000 1.174 100 G CA 1.001 46.229 45.100 0.213 0.000 0.780 100 G HN 0.421 nan 8.290 nan 0.000 0.537 101 L N 0.724 122.036 121.223 0.150 0.000 2.046 101 L HA -0.078 4.262 4.340 0.000 0.000 0.208 101 L C 3.197 180.283 176.870 0.360 0.000 1.077 101 L CA 1.180 56.150 54.840 0.218 0.000 0.747 101 L CB -0.335 41.868 42.059 0.239 0.000 0.896 101 L HN 0.172 nan 8.230 nan 0.000 0.432 102 S N -0.932 114.963 115.700 0.325 0.000 2.382 102 S HA -0.165 4.305 4.470 0.000 0.000 0.228 102 S C 1.991 176.788 174.600 0.328 0.000 1.027 102 S CA 1.786 60.214 58.200 0.379 0.000 0.991 102 S CB -0.249 63.020 63.200 0.115 0.000 0.823 102 S HN 0.448 nan 8.310 nan 0.000 0.469 103 T N 1.407 116.089 114.554 0.212 0.000 2.857 103 T HA -0.068 4.282 4.350 0.000 0.000 0.266 103 T C 1.850 176.692 174.700 0.238 0.000 1.048 103 T CA 1.424 63.645 62.100 0.202 0.000 1.139 103 T CB -0.276 68.689 68.868 0.162 0.000 0.874 103 T HN 0.407 nan 8.240 nan 0.000 0.455 104 E N 0.408 120.734 120.200 0.209 0.000 2.077 104 E HA -0.143 4.207 4.350 0.000 0.000 0.193 104 E C 1.780 178.473 176.600 0.156 0.000 0.989 104 E CA 1.206 57.709 56.400 0.172 0.000 0.800 104 E CB -0.478 29.310 29.700 0.148 0.000 0.746 104 E HN 0.670 nan 8.360 nan 0.000 0.452 105 W N 0.587 121.867 121.300 -0.034 0.000 2.358 105 W HA -0.115 4.545 4.660 0.000 0.000 0.303 105 W C 1.727 178.223 176.519 -0.040 0.000 1.208 105 W CA 1.674 58.920 57.345 -0.164 0.000 1.274 105 W CB -0.289 28.917 29.460 -0.423 0.000 1.138 105 W HN 0.116 nan 8.180 nan 0.000 0.515 106 L N -0.293 121.061 121.223 0.219 0.000 2.042 106 L HA -0.276 4.064 4.340 0.000 0.000 0.210 106 L C 2.285 179.192 176.870 0.062 0.000 1.076 106 L CA 1.383 56.260 54.840 0.062 0.000 0.749 106 L CB -1.219 40.887 42.059 0.078 0.000 0.893 106 L HN -0.126 nan 8.230 nan 0.000 0.432 107 V N 0.071 120.081 119.914 0.160 0.000 2.343 107 V HA -0.240 3.880 4.120 0.000 0.000 0.247 107 V C 1.556 177.594 176.094 -0.093 0.000 1.051 107 V CA 2.019 64.371 62.300 0.087 0.000 1.036 107 V CB -0.418 31.434 31.823 0.049 0.000 0.654 107 V HN 0.633 nan 8.190 nan 0.000 0.451 108 M N -0.638 118.839 119.600 -0.205 0.000 2.778 108 M HA 0.335 4.815 4.480 0.000 0.000 0.359 108 M C 1.288 177.305 176.300 -0.472 0.000 1.216 108 M CA 0.053 55.176 55.300 -0.294 0.000 0.935 108 M CB -0.361 32.064 32.600 -0.292 0.000 1.330 108 M HN 0.105 nan 8.290 nan 0.000 0.516 109 S N -0.443 114.853 115.700 -0.673 0.000 2.442 109 S HA -0.106 4.364 4.470 0.000 0.000 0.236 109 S C 1.696 175.979 174.600 -0.529 0.000 1.007 109 S CA 1.139 58.720 58.200 -1.031 0.000 0.965 109 S CB -0.788 61.562 63.200 -1.416 0.000 0.773 109 S HN 0.712 nan 8.310 nan 0.000 0.504 110 S N 0.352 115.852 115.700 -0.335 0.000 2.540 110 S HA 0.214 4.684 4.470 0.000 0.000 0.218 110 S C -0.227 174.274 174.600 -0.165 0.000 0.977 110 S CA -0.639 57.441 58.200 -0.201 0.000 0.918 110 S CB -0.148 62.967 63.200 -0.142 0.000 0.806 110 S HN 0.329 nan 8.310 nan 0.000 0.496 111 D N 2.156 122.435 120.400 -0.201 0.000 2.210 111 D HA 0.525 5.165 4.640 0.000 0.000 0.249 111 D C 1.202 177.418 176.300 -0.139 0.000 1.078 111 D CA 0.858 54.760 54.000 -0.164 0.000 0.875 111 D CB 1.188 41.871 40.800 -0.196 0.000 1.175 111 D HN 0.362 nan 8.370 nan 0.000 0.440 112 G N 3.363 112.103 108.800 -0.101 0.000 2.582 112 G HA2 -0.236 3.724 3.960 0.000 0.000 0.288 112 G HA3 -0.236 3.724 3.960 0.000 0.000 0.288 112 G C -0.286 174.580 174.900 -0.057 0.000 1.247 112 G CA 0.724 45.780 45.100 -0.073 0.000 0.972 112 G HN 0.694 nan 8.290 nan 0.000 0.557 113 D N -1.293 119.084 120.400 -0.039 0.000 2.553 113 D HA 0.757 5.397 4.640 0.000 0.000 0.249 113 D C 1.291 177.590 176.300 -0.002 0.000 1.062 113 D CA 0.560 54.550 54.000 -0.017 0.000 1.085 113 D CB 0.812 41.607 40.800 -0.008 0.000 1.350 113 D HN 1.148 nan 8.370 nan 0.000 0.575 114 A N -0.147 122.687 122.820 0.023 0.000 1.917 114 A HA -0.231 4.090 4.320 0.000 0.000 0.219 114 A C 1.833 179.434 177.584 0.029 0.000 1.182 114 A CA 1.506 53.573 52.037 0.050 0.000 0.633 114 A CB -0.819 18.209 19.000 0.046 0.000 0.819 114 A HN 0.585 nan 8.150 nan 0.000 0.448 115 E N 0.399 120.605 120.200 0.010 0.000 2.051 115 E HA -0.160 4.190 4.350 0.000 0.000 0.192 115 E C 2.502 179.107 176.600 0.008 0.000 0.991 115 E CA 1.665 58.068 56.400 0.004 0.000 0.799 115 E CB -0.692 29.007 29.700 -0.002 0.000 0.748 115 E HN 0.795 nan 8.360 nan 0.000 0.449 116 S N 0.761 116.462 115.700 0.001 0.000 2.402 116 S HA -0.067 4.404 4.470 0.000 0.000 0.229 116 S C 1.964 176.571 174.600 0.012 0.000 1.021 116 S CA 0.559 58.759 58.200 -0.000 0.000 0.974 116 S CB -0.193 62.995 63.200 -0.020 0.000 0.800 116 S HN 0.146 nan 8.310 nan 0.000 0.484 117 R N 0.038 120.541 120.500 0.005 0.000 2.092 117 R HA 0.138 4.478 4.340 0.000 0.000 0.231 117 R C 2.227 178.558 176.300 0.052 0.000 1.119 117 R CA 1.402 57.512 56.100 0.017 0.000 0.970 117 R CB -0.334 29.974 30.300 0.015 0.000 0.864 117 R HN 0.404 nan 8.270 nan 0.000 0.440 118 M N 0.642 120.262 119.600 0.034 0.000 2.254 118 M HA -0.092 4.388 4.480 0.000 0.000 0.265 118 M C 1.214 177.517 176.300 0.004 0.000 1.066 118 M CA 1.386 56.696 55.300 0.016 0.000 1.123 118 M CB -0.658 31.954 32.600 0.021 0.000 1.388 118 M HN -0.018 nan 8.290 nan 0.000 0.425 119 D N -0.813 119.599 120.400 0.021 0.000 2.144 119 D HA -0.182 4.458 4.640 0.000 0.000 0.199 119 D C 1.906 178.224 176.300 0.030 0.000 0.984 119 D CA 1.279 55.290 54.000 0.017 0.000 0.834 119 D CB -0.424 40.391 40.800 0.025 0.000 0.955 119 D HN 0.471 nan 8.370 nan 0.000 0.465 120 H N 0.302 119.345 119.070 -0.045 0.000 2.353 120 H HA 0.021 4.578 4.556 0.001 0.000 0.300 120 H C 1.859 177.155 175.328 -0.053 0.000 1.090 120 H CA 1.272 57.292 56.048 -0.047 0.000 1.327 120 H CB -0.269 29.458 29.762 -0.057 0.000 1.383 120 H HN 0.072 nan 8.280 nan 0.000 0.508 121 L N -0.003 121.135 121.223 -0.141 0.000 2.509 121 L HA 0.052 4.392 4.340 0.000 0.000 0.222 121 L C 0.844 177.581 176.870 -0.222 0.000 1.123 121 L CA -0.116 54.604 54.840 -0.200 0.000 0.856 121 L CB -0.170 41.828 42.059 -0.101 0.000 0.985 121 L HN 0.269 nan 8.230 nan 0.000 0.456 122 D N -0.710 119.568 120.400 -0.203 0.000 2.354 122 D HA -0.093 4.547 4.640 0.000 0.000 0.238 122 D C 1.033 177.153 176.300 -0.299 0.000 1.250 122 D CA 0.240 54.057 54.000 -0.305 0.000 0.911 122 D CB 0.634 41.353 40.800 -0.135 0.000 1.163 122 D HN 0.022 nan 8.370 nan 0.000 0.456 123 Y N 0.139 120.445 120.300 0.011 0.000 2.241 123 Y HA -0.229 4.322 4.550 0.001 0.000 0.286 123 Y C 1.896 177.794 175.900 -0.002 0.000 1.166 123 Y CA 1.218 59.323 58.100 0.008 0.000 1.203 123 Y CB -0.241 38.226 38.460 0.013 0.000 0.977 123 Y HN 0.382 nan 8.280 nan 0.000 0.529 124 N N 0.154 118.916 118.700 0.104 0.000 2.268 124 N HA 0.128 4.869 4.740 0.000 0.000 0.204 124 N C 0.270 175.789 175.510 0.015 0.000 1.124 124 N CA 0.559 53.646 53.050 0.062 0.000 0.838 124 N CB -0.020 38.502 38.487 0.059 0.000 0.994 124 N HN 0.165 nan 8.380 nan 0.000 0.489 125 G N 0.224 109.008 108.800 -0.027 0.000 2.434 125 G HA2 0.261 4.221 3.960 0.000 0.000 0.330 125 G HA3 0.261 4.221 3.960 0.000 0.000 0.330 125 G C 0.430 175.259 174.900 -0.119 0.000 1.155 125 G CA -0.446 44.613 45.100 -0.069 0.000 0.917 125 G HN 0.107 nan 8.290 nan 0.000 0.493 126 E N 0.921 121.056 120.200 -0.110 0.000 2.160 126 E HA -0.083 4.267 4.350 0.000 0.000 0.195 126 E C 2.399 178.840 176.600 -0.266 0.000 0.991 126 E CA 2.033 58.373 56.400 -0.100 0.000 0.810 126 E CB -0.551 29.170 29.700 0.035 0.000 0.742 126 E HN 0.508 nan 8.360 nan 0.000 0.466 127 G N -0.087 108.251 108.800 -0.769 0.000 2.448 127 G HA2 -0.335 3.626 3.960 0.000 0.000 0.219 127 G HA3 -0.335 3.626 3.960 0.000 0.000 0.219 127 G C 1.595 176.314 174.900 -0.301 0.000 1.127 127 G CA 0.864 45.457 45.100 -0.845 0.000 0.766 127 G HN 0.357 nan 8.290 nan 0.000 0.552 128 Q N 0.821 120.486 119.800 -0.224 0.000 2.079 128 Q HA -0.016 4.325 4.340 0.000 0.000 0.200 128 Q C 2.690 178.672 176.000 -0.029 0.000 0.974 128 Q CA 2.008 57.754 55.803 -0.095 0.000 0.840 128 Q CB -0.448 28.253 28.738 -0.062 0.000 0.898 128 Q HN 0.340 nan 8.270 nan 0.000 0.430 129 S N -0.259 115.422 115.700 -0.031 0.000 2.368 129 S HA -0.094 4.376 4.470 0.000 0.000 0.224 129 S C 1.831 176.442 174.600 0.017 0.000 1.029 129 S CA 1.152 59.356 58.200 0.008 0.000 0.988 129 S CB -0.266 62.940 63.200 0.009 0.000 0.838 129 S HN 0.290 nan 8.310 nan 0.000 0.462 130 R N 1.374 121.873 120.500 -0.001 0.000 2.081 130 R HA 0.002 4.342 4.340 0.000 0.000 0.235 130 R C 2.261 178.593 176.300 0.054 0.000 1.131 130 R CA 1.643 57.762 56.100 0.031 0.000 0.960 130 R CB -1.153 29.173 30.300 0.044 0.000 0.856 130 R HN 0.384 nan 8.270 nan 0.000 0.436 131 G N -1.114 107.710 108.800 0.040 0.000 2.422 131 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 131 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 131 G C 1.509 176.473 174.900 0.106 0.000 1.146 131 G CA 0.967 46.113 45.100 0.078 0.000 0.769 131 G HN 0.445 nan 8.290 nan 0.000 0.547 132 S N 0.212 115.963 115.700 0.084 0.000 2.368 132 S HA -0.099 4.371 4.470 0.000 0.000 0.225 132 S C 2.241 176.922 174.600 0.135 0.000 1.030 132 S CA 1.777 60.044 58.200 0.111 0.000 0.999 132 S CB -0.288 62.961 63.200 0.082 0.000 0.844 132 S HN 0.587 nan 8.310 nan 0.000 0.459 133 E N 0.456 120.714 120.200 0.098 0.000 2.077 133 E HA -0.124 4.226 4.350 0.000 0.000 0.193 133 E C 2.492 179.153 176.600 0.100 0.000 0.989 133 E CA 0.987 57.439 56.400 0.086 0.000 0.800 133 E CB -0.141 29.596 29.700 0.062 0.000 0.746 133 E HN 0.483 nan 8.360 nan 0.000 0.452 134 R N -0.174 120.393 120.500 0.113 0.000 2.092 134 R HA -0.130 4.210 4.340 0.000 0.000 0.231 134 R C 2.253 178.641 176.300 0.147 0.000 1.119 134 R CA 1.218 57.389 56.100 0.119 0.000 0.970 134 R CB -0.351 30.024 30.300 0.125 0.000 0.864 134 R HN 0.238 nan 8.270 nan 0.000 0.440 135 H N 1.059 120.181 119.070 0.087 0.000 2.457 135 H HA -0.035 4.521 4.556 0.001 0.000 0.294 135 H C 1.886 177.310 175.328 0.160 0.000 1.064 135 H CA 1.435 57.549 56.048 0.110 0.000 1.330 135 H CB 0.216 30.020 29.762 0.069 0.000 1.395 135 H HN 0.201 nan 8.280 nan 0.000 0.541 136 Q N -0.702 119.183 119.800 0.142 0.000 2.167 136 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 136 Q C 2.374 178.397 176.000 0.037 0.000 0.970 136 Q CA 1.328 57.181 55.803 0.084 0.000 0.855 136 Q CB 0.199 28.986 28.738 0.082 0.000 0.911 136 Q HN 0.355 nan 8.270 nan 0.000 0.438 137 V N 0.318 120.261 119.914 0.048 0.000 2.343 137 V HA -0.279 3.841 4.120 0.000 0.000 0.247 137 V C 1.943 178.038 176.094 0.002 0.000 1.051 137 V CA 1.892 64.207 62.300 0.026 0.000 1.036 137 V CB -0.694 31.156 31.823 0.044 0.000 0.654 137 V HN 0.378 nan 8.190 nan 0.000 0.451 138 Y N 1.900 122.122 120.300 -0.129 0.000 2.128 138 Y HA -0.255 4.295 4.550 0.000 0.000 0.284 138 Y C 2.541 178.330 175.900 -0.184 0.000 1.154 138 Y CA 2.164 60.151 58.100 -0.188 0.000 1.149 138 Y CB -0.357 37.907 38.460 -0.327 0.000 0.976 138 Y HN 0.279 nan 8.280 nan 0.000 0.505 139 N N 0.652 119.276 118.700 -0.127 0.000 2.120 139 N HA -0.175 4.565 4.740 0.000 0.000 0.188 139 N C 1.345 176.763 175.510 -0.153 0.000 1.024 139 N CA 1.631 54.599 53.050 -0.138 0.000 0.852 139 N CB -0.574 37.913 38.487 0.001 0.000 1.003 139 N HN 0.476 nan 8.380 nan 0.000 0.424 140 D N 0.809 121.148 120.400 -0.103 0.000 2.097 140 D HA -0.064 4.576 4.640 0.000 0.000 0.195 140 D C 1.812 178.035 176.300 -0.128 0.000 0.989 140 D CA 1.210 55.159 54.000 -0.086 0.000 0.827 140 D CB -0.349 40.421 40.800 -0.049 0.000 0.966 140 D HN 0.240 nan 8.370 nan 0.000 0.456 141 A N 0.495 123.213 122.820 -0.169 0.000 1.930 141 A HA -0.107 4.214 4.320 0.000 0.000 0.217 141 A C 2.123 179.551 177.584 -0.259 0.000 1.175 141 A CA 0.864 52.789 52.037 -0.188 0.000 0.627 141 A CB -0.595 18.295 19.000 -0.184 0.000 0.815 141 A HN 0.232 nan 8.150 nan 0.000 0.443 142 L N 0.053 121.046 121.223 -0.384 0.000 2.027 142 L HA -0.085 4.255 4.340 0.000 0.000 0.206 142 L C 2.849 179.549 176.870 -0.283 0.000 1.074 142 L CA 2.684 57.267 54.840 -0.427 0.000 0.745 142 L CB -1.005 40.722 42.059 -0.554 0.000 0.898 142 L HN 0.424 nan 8.230 nan 0.000 0.433 143 R N -0.055 120.324 120.500 -0.202 0.000 2.091 143 R HA -0.033 4.307 4.340 0.000 0.000 0.238 143 R C 2.289 178.518 176.300 -0.119 0.000 1.136 143 R CA 1.936 57.956 56.100 -0.133 0.000 0.959 143 R CB -2.008 28.239 30.300 -0.088 0.000 0.856 143 R HN 0.678 nan 8.270 nan 0.000 0.437 144 A N 0.668 123.417 122.820 -0.118 0.000 1.898 144 A HA 0.267 4.587 4.320 0.000 0.000 0.216 144 A C 2.834 180.356 177.584 -0.104 0.000 1.181 144 A CA 1.900 53.880 52.037 -0.094 0.000 0.620 144 A CB -0.851 18.099 19.000 -0.082 0.000 0.819 144 A HN 0.969 nan 8.150 nan 0.000 0.442 145 A N -0.226 122.510 122.820 -0.140 0.000 1.902 145 A HA -0.049 4.271 4.320 0.000 0.000 0.217 145 A C 2.164 179.660 177.584 -0.146 0.000 1.181 145 A CA 1.529 53.480 52.037 -0.145 0.000 0.623 145 A CB -0.596 18.288 19.000 -0.193 0.000 0.818 145 A HN 0.474 nan 8.150 nan 0.000 0.443 146 L N -0.880 120.240 121.223 -0.172 0.000 2.093 146 L HA -0.117 4.223 4.340 0.000 0.000 0.208 146 L C 2.867 179.682 176.870 -0.091 0.000 1.085 146 L CA 1.395 56.148 54.840 -0.144 0.000 0.755 146 L CB -0.392 41.574 42.059 -0.154 0.000 0.904 146 L HN 0.489 nan 8.230 nan 0.000 0.435 147 S N 0.163 115.814 115.700 -0.082 0.000 2.402 147 S HA -0.131 4.339 4.470 0.000 0.000 0.229 147 S C 1.431 176.001 174.600 -0.049 0.000 1.021 147 S CA 1.306 59.472 58.200 -0.057 0.000 0.974 147 S CB -0.342 62.828 63.200 -0.051 0.000 0.800 147 S HN 0.526 nan 8.310 nan 0.000 0.484 148 N N 0.900 119.566 118.700 -0.057 0.000 2.322 148 N HA 0.077 4.817 4.740 0.000 0.000 0.194 148 N C -0.854 174.630 175.510 -0.044 0.000 1.126 148 N CA 0.297 53.319 53.050 -0.045 0.000 0.845 148 N CB 0.217 38.677 38.487 -0.045 0.000 0.976 148 N HN 0.264 nan 8.380 nan 0.000 0.475 149 D N 1.542 121.911 120.400 -0.051 0.000 2.689 149 D HA -0.179 4.461 4.640 0.000 0.000 0.237 149 D C -0.547 175.724 176.300 -0.047 0.000 1.148 149 D CA 1.001 54.974 54.000 -0.046 0.000 0.656 149 D CB -0.888 39.893 40.800 -0.031 0.000 1.050 149 D HN 0.419 nan 8.370 nan 0.000 0.426 150 D N 0.028 120.390 120.400 -0.064 0.000 2.443 150 D HA 0.150 4.790 4.640 0.000 0.000 0.239 150 D C 1.478 177.744 176.300 -0.057 0.000 1.136 150 D CA 1.057 55.021 54.000 -0.059 0.000 0.879 150 D CB 0.840 41.591 40.800 -0.081 0.000 1.195 150 D HN 0.409 nan 8.370 nan 0.000 0.443 151 E N 2.512 122.689 120.200 -0.038 0.000 2.150 151 E HA 0.074 4.425 4.350 0.000 0.000 0.193 151 E C 1.019 177.581 176.600 -0.064 0.000 0.985 151 E CA 1.251 57.628 56.400 -0.038 0.000 0.814 151 E CB -0.042 29.646 29.700 -0.020 0.000 0.752 151 E HN 0.589 nan 8.360 nan 0.000 0.466 152 A N 0.377 123.158 122.820 -0.066 0.000 3.216 152 A HA 0.529 4.850 4.320 0.000 0.000 0.321 152 A C -1.696 175.851 177.584 -0.061 0.000 1.042 152 A CA -0.376 51.590 52.037 -0.117 0.000 0.838 152 A CB 0.957 19.870 19.000 -0.146 0.000 1.136 152 A HN 0.109 nan 8.150 nan 0.000 0.483 153 P HA -0.190 nan 4.420 nan 0.000 0.216 153 P C 1.161 178.275 177.300 -0.310 0.000 1.150 153 P CA 1.357 64.286 63.100 -0.285 0.000 0.837 153 P CB -0.048 31.372 31.700 -0.466 0.000 0.786 154 F N -1.421 118.542 119.950 0.022 0.000 2.206 154 F HA 0.025 4.552 4.527 0.000 0.000 0.298 154 F C 2.606 178.604 175.800 0.329 0.000 1.090 154 F CA 0.884 58.962 58.000 0.129 0.000 1.323 154 F CB -1.146 37.959 39.000 0.175 0.000 1.028 154 F HN -0.208 nan 8.300 nan 0.000 0.492 155 F N -0.131 119.998 119.950 0.297 0.000 2.186 155 F HA -0.211 4.316 4.527 0.000 0.000 0.299 155 F C 2.429 178.318 175.800 0.148 0.000 1.090 155 F CA 1.009 59.220 58.000 0.353 0.000 1.307 155 F CB -0.661 38.523 39.000 0.308 0.000 1.019 155 F HN -0.114 nan 8.300 nan 0.000 0.489 156 T N -0.001 114.698 114.554 0.243 0.000 2.746 156 T HA -0.171 4.179 4.350 0.000 0.000 0.267 156 T C 2.151 176.834 174.700 -0.027 0.000 1.039 156 T CA 1.174 63.319 62.100 0.075 0.000 1.142 156 T CB -0.459 68.407 68.868 -0.003 0.000 0.866 156 T HN 0.308 nan 8.240 nan 0.000 0.444 157 A N 1.251 123.999 122.820 -0.119 0.000 1.902 157 A HA -0.074 4.247 4.320 0.000 0.000 0.217 157 A C 2.615 180.145 177.584 -0.091 0.000 1.181 157 A CA 1.896 53.755 52.037 -0.297 0.000 0.623 157 A CB -0.861 17.673 19.000 -0.776 0.000 0.818 157 A HN 0.430 nan 8.150 nan 0.000 0.443 158 S N -0.454 115.240 115.700 -0.009 0.000 2.382 158 S HA -0.118 4.352 4.470 0.000 0.000 0.228 158 S C 2.020 176.463 174.600 -0.261 0.000 1.027 158 S CA 1.745 59.822 58.200 -0.204 0.000 0.991 158 S CB -0.480 62.152 63.200 -0.947 0.000 0.823 158 S HN 0.703 nan 8.310 nan 0.000 0.469 159 T N 2.261 116.719 114.554 -0.160 0.000 2.821 159 T HA -0.002 4.348 4.350 0.000 0.000 0.267 159 T C 2.144 176.840 174.700 -0.007 0.000 1.046 159 T CA 1.139 63.212 62.100 -0.044 0.000 1.139 159 T CB -0.435 68.461 68.868 0.047 0.000 0.871 159 T HN 0.455 nan 8.240 nan 0.000 0.454 160 A N 0.783 123.595 122.820 -0.013 0.000 1.902 160 A HA -0.040 4.280 4.320 0.000 0.000 0.217 160 A C 2.558 180.158 177.584 0.028 0.000 1.181 160 A CA 1.436 53.472 52.037 -0.002 0.000 0.623 160 A CB -1.113 17.865 19.000 -0.038 0.000 0.818 160 A HN 0.348 nan 8.150 nan 0.000 0.443 161 V N 0.739 120.683 119.914 0.049 0.000 2.427 161 V HA -0.195 3.926 4.120 0.000 0.000 0.248 161 V C 2.334 178.489 176.094 0.101 0.000 1.051 161 V CA 2.170 64.520 62.300 0.085 0.000 1.048 161 V CB -0.589 31.309 31.823 0.126 0.000 0.666 161 V HN 0.672 nan 8.190 nan 0.000 0.456 162 I N -1.230 119.391 120.570 0.085 0.000 2.500 162 I HA -0.069 4.101 4.170 0.000 0.000 0.252 162 I C 2.123 178.387 176.117 0.244 0.000 1.142 162 I CA 1.579 62.990 61.300 0.186 0.000 1.451 162 I CB -0.944 37.097 38.000 0.069 0.000 1.093 162 I HN 0.288 nan 8.210 nan 0.000 0.430 163 E N 0.977 121.254 120.200 0.129 0.000 2.106 163 E HA -0.242 4.108 4.350 0.000 0.000 0.192 163 E C 1.579 178.213 176.600 0.058 0.000 0.984 163 E CA 1.434 57.891 56.400 0.094 0.000 0.806 163 E CB -0.266 29.467 29.700 0.056 0.000 0.750 163 E HN 0.669 nan 8.360 nan 0.000 0.458 164 D N 0.609 121.043 120.400 0.058 0.000 2.218 164 D HA -0.113 4.528 4.640 0.000 0.000 0.204 164 D C 1.592 177.904 176.300 0.020 0.000 0.976 164 D CA 1.147 55.167 54.000 0.034 0.000 0.853 164 D CB 0.072 40.897 40.800 0.042 0.000 0.939 164 D HN 0.130 nan 8.370 nan 0.000 0.481 165 A N -1.081 121.771 122.820 0.053 0.000 2.251 165 A HA 0.484 4.804 4.320 0.000 0.000 0.209 165 A C 1.801 179.229 177.584 -0.260 0.000 1.187 165 A CA 0.794 52.824 52.037 -0.012 0.000 0.823 165 A CB -0.421 18.690 19.000 0.185 0.000 0.846 165 A HN 0.466 nan 8.150 nan 0.000 0.486 166 G N -2.113 106.572 108.800 -0.191 0.000 2.159 166 G HA2 -0.231 3.729 3.960 0.000 0.000 0.227 166 G HA3 -0.231 3.729 3.960 0.000 0.000 0.227 166 G C 0.007 174.717 174.900 -0.316 0.000 0.986 166 G CA 0.121 45.054 45.100 -0.278 0.000 0.651 166 G HN 0.351 nan 8.290 nan 0.000 0.523 167 F N 1.411 121.356 119.950 -0.008 0.000 2.411 167 F HA 0.725 5.252 4.527 0.000 0.000 0.324 167 F C 0.987 176.784 175.800 -0.006 0.000 1.086 167 F CA -0.039 57.955 58.000 -0.009 0.000 1.028 167 F CB 1.862 40.859 39.000 -0.006 0.000 1.284 167 F HN 0.294 nan 8.300 nan 0.000 0.501 168 S N 0.461 116.297 115.700 0.226 0.000 2.549 168 S HA 0.611 5.082 4.470 0.000 0.000 0.280 168 S C -1.195 173.458 174.600 0.088 0.000 1.109 168 S CA -1.022 57.249 58.200 0.117 0.000 0.905 168 S CB 1.265 64.509 63.200 0.073 0.000 1.081 168 S HN 0.569 nan 8.310 nan 0.000 0.477 169 L N 2.994 124.256 121.223 0.065 0.000 2.410 169 L HA 0.339 4.680 4.340 0.000 0.000 0.273 169 L C 1.475 178.358 176.870 0.021 0.000 1.144 169 L CA -0.620 54.246 54.840 0.044 0.000 0.863 169 L CB 0.502 42.597 42.059 0.060 0.000 1.140 169 L HN 0.736 nan 8.230 nan 0.000 0.463 170 R N 2.451 122.946 120.500 -0.008 0.000 2.223 170 R HA 0.224 4.564 4.340 0.000 0.000 0.198 170 R C 0.244 176.537 176.300 -0.013 0.000 0.984 170 R CA 0.441 56.533 56.100 -0.014 0.000 1.018 170 R CB 0.205 30.482 30.300 -0.038 0.000 0.945 170 R HN 0.544 nan 8.270 nan 0.000 0.479 171 R N 0.145 120.634 120.500 -0.019 0.000 2.781 171 R HA 0.193 4.534 4.340 0.000 0.000 0.269 171 R C -0.785 175.497 176.300 -0.031 0.000 1.025 171 R CA -1.000 55.088 56.100 -0.020 0.000 0.914 171 R CB 0.992 31.278 30.300 -0.024 0.000 1.236 171 R HN -0.126 nan 8.270 nan 0.000 0.465 172 E N 2.093 122.275 120.200 -0.030 0.000 2.384 172 E HA 0.169 4.520 4.350 0.000 0.000 0.266 172 E C -2.162 174.351 176.600 -0.144 0.000 1.012 172 E CA -1.352 55.023 56.400 -0.042 0.000 0.901 172 E CB 0.331 30.029 29.700 -0.003 0.000 0.967 172 E HN 0.095 nan 8.360 nan 0.000 0.435 173 P HA -0.009 nan 4.420 nan 0.000 0.262 173 P C -1.141 175.892 177.300 -0.446 0.000 1.182 173 P CA 0.376 63.072 63.100 -0.674 0.000 0.761 173 P CB 0.411 31.241 31.700 -1.451 0.000 0.795 174 K N 2.087 122.254 120.400 -0.388 0.000 2.159 174 K HA 0.435 4.755 4.320 0.000 0.000 0.266 174 K C -0.818 175.658 176.600 -0.206 0.000 0.975 174 K CA -0.403 55.763 56.287 -0.203 0.000 0.865 174 K CB 0.775 33.195 32.500 -0.133 0.000 1.087 174 K HN 0.296 nan 8.250 nan 0.000 0.446 175 T N 3.015 117.508 114.554 -0.102 0.000 2.772 175 T HA 0.285 4.635 4.350 0.000 0.000 0.288 175 T C -0.899 173.691 174.700 -0.184 0.000 0.994 175 T CA -0.622 61.391 62.100 -0.146 0.000 0.951 175 T CB 1.148 69.953 68.868 -0.106 0.000 0.933 175 T HN 0.276 nan 8.240 nan 0.000 0.447 176 V N 4.850 124.642 119.914 -0.203 0.000 2.347 176 V HA 0.323 4.443 4.120 0.000 0.000 0.280 176 V C -0.168 175.818 176.094 -0.180 0.000 1.021 176 V CA -0.925 61.303 62.300 -0.121 0.000 0.847 176 V CB 0.456 32.234 31.823 -0.074 0.000 0.990 176 V HN 0.864 nan 8.190 nan 0.000 0.444 177 H N 2.575 121.643 119.070 -0.003 0.000 2.551 177 H HA 0.473 5.030 4.556 0.001 0.000 0.358 177 H C 1.065 176.395 175.328 0.003 0.000 1.151 177 H CA 0.109 56.159 56.048 0.003 0.000 1.374 177 H CB 1.217 30.982 29.762 0.005 0.000 1.473 177 H HN 0.714 nan 8.280 nan 0.000 0.574 178 A N 1.649 124.542 122.820 0.123 0.000 2.258 178 A HA -0.009 4.311 4.320 0.000 0.000 0.206 178 A C 0.553 178.178 177.584 0.068 0.000 1.222 178 A CA 0.215 52.297 52.037 0.076 0.000 0.822 178 A CB -1.018 18.023 19.000 0.068 0.000 0.804 178 A HN 0.664 nan 8.150 nan 0.000 0.483 179 S N 0.244 115.994 115.700 0.083 0.000 2.752 179 S HA 0.439 4.909 4.470 0.000 0.000 0.329 179 S C 0.725 175.343 174.600 0.030 0.000 1.204 179 S CA 0.205 58.432 58.200 0.045 0.000 1.252 179 S CB -0.728 62.490 63.200 0.030 0.000 1.053 179 S HN 2.054 nan 8.310 nan 0.000 0.533 180 G N 2.507 111.321 108.800 0.022 0.000 2.422 180 G HA2 0.350 4.310 3.960 0.000 0.000 0.607 180 G HA3 0.350 4.310 3.960 0.000 0.000 0.607 180 G C 0.062 174.973 174.900 0.017 0.000 1.270 180 G CA -0.427 44.682 45.100 0.015 0.000 0.992 180 G HN 1.404 nan 8.290 nan 0.000 0.499 181 G N -0.926 107.881 108.800 0.012 0.000 2.667 181 G HA2 0.547 4.507 3.960 0.000 0.000 0.250 181 G HA3 0.547 4.507 3.960 0.000 0.000 0.250 181 G C 1.531 176.440 174.900 0.015 0.000 1.212 181 G CA 1.140 46.248 45.100 0.013 0.000 0.874 181 G HN 2.059 nan 8.290 nan 0.000 0.561 182 S N -0.619 115.092 115.700 0.018 0.000 2.453 182 S HA 0.055 4.525 4.470 0.000 0.000 0.231 182 S C 2.355 176.960 174.600 0.008 0.000 1.005 182 S CA 1.133 59.344 58.200 0.020 0.000 0.949 182 S CB -0.109 63.108 63.200 0.028 0.000 0.774 182 S HN 0.911 nan 8.310 nan 0.000 0.510 183 A N 1.652 124.475 122.820 0.006 0.000 1.898 183 A HA -0.072 4.248 4.320 0.000 0.000 0.216 183 A C 2.326 179.904 177.584 -0.010 0.000 1.181 183 A CA 1.384 53.420 52.037 -0.002 0.000 0.620 183 A CB -0.828 18.172 19.000 0.001 0.000 0.819 183 A HN 0.619 nan 8.150 nan 0.000 0.442 184 Q N -0.827 118.970 119.800 -0.006 0.000 2.050 184 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 184 Q C 2.018 178.011 176.000 -0.011 0.000 0.980 184 Q CA 1.717 57.514 55.803 -0.010 0.000 0.840 184 Q CB -0.245 28.491 28.738 -0.003 0.000 0.898 184 Q HN 0.523 nan 8.270 nan 0.000 0.424 185 L N 0.432 121.652 121.223 -0.004 0.000 2.017 185 L HA -0.042 4.298 4.340 0.000 0.000 0.208 185 L C 2.163 179.018 176.870 -0.026 0.000 1.073 185 L CA 2.553 57.389 54.840 -0.007 0.000 0.745 185 L CB -1.166 40.896 42.059 0.005 0.000 0.894 185 L HN 0.289 nan 8.230 nan 0.000 0.432 186 G N -1.428 107.355 108.800 -0.029 0.000 2.442 186 G HA2 -0.358 3.602 3.960 0.000 0.000 0.219 186 G HA3 -0.358 3.602 3.960 0.000 0.000 0.219 186 G C 1.496 176.355 174.900 -0.068 0.000 1.141 186 G CA 0.912 45.980 45.100 -0.053 0.000 0.763 186 G HN 0.498 nan 8.290 nan 0.000 0.554 187 Q N 0.438 120.209 119.800 -0.050 0.000 2.046 187 Q HA -0.050 4.290 4.340 0.000 0.000 0.200 187 Q C 2.601 178.580 176.000 -0.034 0.000 0.975 187 Q CA 2.256 58.030 55.803 -0.049 0.000 0.836 187 Q CB -0.873 27.841 28.738 -0.041 0.000 0.896 187 Q HN 0.364 nan 8.270 nan 0.000 0.428 188 T N -0.105 114.433 114.554 -0.028 0.000 2.708 188 T HA -0.105 4.246 4.350 0.000 0.000 0.266 188 T C 1.798 176.490 174.700 -0.013 0.000 1.037 188 T CA 1.532 63.628 62.100 -0.006 0.000 1.146 188 T CB -0.413 68.449 68.868 -0.010 0.000 0.865 188 T HN 0.117 nan 8.240 nan 0.000 0.435 189 V N 1.704 121.583 119.914 -0.059 0.000 2.343 189 V HA -0.145 3.975 4.120 0.000 0.000 0.247 189 V C 2.891 178.892 176.094 -0.155 0.000 1.051 189 V CA 1.602 63.836 62.300 -0.110 0.000 1.036 189 V CB -1.219 30.537 31.823 -0.110 0.000 0.654 189 V HN 0.527 nan 8.190 nan 0.000 0.451 190 A N -0.294 122.433 122.820 -0.155 0.000 1.902 190 A HA -0.313 4.007 4.320 0.000 0.000 0.217 190 A C 2.119 179.599 177.584 -0.173 0.000 1.181 190 A CA 2.307 54.198 52.037 -0.244 0.000 0.623 190 A CB -0.875 17.986 19.000 -0.231 0.000 0.818 190 A HN 0.740 nan 8.150 nan 0.000 0.443 191 H N 0.171 119.146 119.070 -0.158 0.000 2.421 191 H HA -0.101 4.456 4.556 0.000 0.000 0.298 191 H C 1.242 176.511 175.328 -0.098 0.000 1.087 191 H CA 1.924 57.905 56.048 -0.111 0.000 1.330 191 H CB -0.010 29.706 29.762 -0.078 0.000 1.388 191 H HN 0.443 nan 8.280 nan 0.000 0.526 192 D N -0.624 119.664 120.400 -0.187 0.000 2.183 192 D HA -0.087 4.554 4.640 0.000 0.000 0.205 192 D C 2.196 178.370 176.300 -0.209 0.000 0.962 192 D CA 1.545 55.414 54.000 -0.217 0.000 0.849 192 D CB -0.045 40.654 40.800 -0.169 0.000 0.978 192 D HN 0.482 nan 8.370 nan 0.000 0.488 193 V N -1.449 118.296 119.914 -0.283 0.000 3.431 193 V HA 0.410 4.530 4.120 0.000 0.000 0.253 193 V C 1.359 177.426 176.094 -0.046 0.000 1.184 193 V CA 0.462 62.631 62.300 -0.217 0.000 1.104 193 V CB -0.236 31.414 31.823 -0.289 0.000 0.799 193 V HN 0.024 nan 8.190 nan 0.000 0.462 194 A N 1.581 124.238 122.820 -0.271 0.000 3.202 194 A HA 0.539 4.859 4.320 0.000 0.000 0.258 194 A C 0.221 177.746 177.584 -0.099 0.000 1.572 194 A CA -0.222 51.632 52.037 -0.305 0.000 1.241 194 A CB -0.548 18.099 19.000 -0.588 0.000 1.127 194 A HN 0.572 nan 8.150 nan 0.000 0.648 195 Q N 0.310 120.109 119.800 -0.002 0.000 2.337 195 Q HA 0.291 4.631 4.340 0.000 0.000 0.270 195 Q C -0.295 175.741 176.000 0.060 0.000 1.043 195 Q CA -0.360 55.445 55.803 0.004 0.000 0.794 195 Q CB 1.854 30.573 28.738 -0.032 0.000 1.281 195 Q HN 0.422 nan 8.270 nan 0.000 0.446 196 S N 0.462 116.194 115.700 0.053 0.000 2.593 196 S HA 0.196 4.667 4.470 0.000 0.000 0.300 196 S C 1.254 175.889 174.600 0.057 0.000 1.267 196 S CA 1.736 59.974 58.200 0.064 0.000 1.065 196 S CB -0.173 63.055 63.200 0.047 0.000 0.807 196 S HN 0.910 nan 8.310 nan 0.000 0.499 197 G N 4.744 113.583 108.800 0.066 0.000 2.225 197 G HA2 -0.240 3.720 3.960 0.000 0.000 0.254 197 G HA3 -0.240 3.720 3.960 0.000 0.000 0.254 197 G C 0.151 175.081 174.900 0.051 0.000 0.988 197 G CA 0.212 45.341 45.100 0.050 0.000 0.625 197 G HN 0.775 nan 8.290 nan 0.000 0.527 198 R N 0.689 121.235 120.500 0.076 0.000 2.441 198 R HA 0.586 4.926 4.340 0.000 0.000 0.284 198 R C -0.001 176.357 176.300 0.097 0.000 1.070 198 R CA 0.076 56.215 56.100 0.067 0.000 1.047 198 R CB 0.730 31.113 30.300 0.139 0.000 1.016 198 R HN 0.203 nan 8.270 nan 0.000 0.477 199 K N 2.112 122.486 120.400 -0.043 0.000 2.371 199 K HA 0.431 4.751 4.320 0.000 0.000 0.251 199 K C -0.926 175.549 176.600 -0.209 0.000 0.934 199 K CA -0.780 55.486 56.287 -0.035 0.000 0.798 199 K CB 2.155 34.581 32.500 -0.123 0.000 1.204 199 K HN 0.565 nan 8.250 nan 0.000 0.427 200 H N 1.295 120.374 119.070 0.014 0.000 2.930 200 H HA 0.280 4.836 4.556 0.000 0.000 0.371 200 H C -1.431 173.915 175.328 0.030 0.000 1.169 200 H CA -0.964 55.094 56.048 0.018 0.000 1.157 200 H CB 2.328 32.120 29.762 0.049 0.000 1.789 200 H HN 0.272 nan 8.280 nan 0.000 0.547 201 L N 3.115 124.446 121.223 0.181 0.000 2.307 201 L HA 0.458 4.798 4.340 0.000 0.000 0.284 201 L C -1.393 175.630 176.870 0.255 0.000 1.023 201 L CA -0.308 54.610 54.840 0.131 0.000 0.810 201 L CB 0.692 42.763 42.059 0.020 0.000 1.231 201 L HN 0.413 nan 8.230 nan 0.000 0.423 202 L N 3.997 125.298 121.223 0.131 0.000 2.362 202 L HA 0.695 5.035 4.340 0.000 0.000 0.271 202 L C -0.385 176.504 176.870 0.032 0.000 1.002 202 L CA -0.674 54.226 54.840 0.099 0.000 0.818 202 L CB 2.211 44.267 42.059 -0.005 0.000 1.298 202 L HN 0.739 nan 8.230 nan 0.000 0.420 203 S N 2.529 118.267 115.700 0.064 0.000 2.473 203 S HA 0.710 5.180 4.470 0.000 0.000 0.307 203 S C -0.785 173.732 174.600 -0.138 0.000 1.094 203 S CA -0.836 57.347 58.200 -0.027 0.000 1.070 203 S CB 1.347 64.635 63.200 0.147 0.000 1.019 203 S HN 0.463 nan 8.310 nan 0.000 0.480 204 L N 2.427 123.474 121.223 -0.293 0.000 2.264 204 L HA 0.669 5.010 4.340 0.000 0.000 0.289 204 L C 0.868 177.411 176.870 -0.545 0.000 1.044 204 L CA -0.788 53.816 54.840 -0.394 0.000 0.807 204 L CB 0.914 42.657 42.059 -0.526 0.000 1.192 204 L HN 0.929 nan 8.230 nan 0.000 0.425 205 R N 4.528 124.836 120.500 -0.320 0.000 2.287 205 R HA 0.426 4.766 4.340 0.000 0.000 0.327 205 R C -0.651 175.598 176.300 -0.085 0.000 1.109 205 R CA -0.381 55.572 56.100 -0.246 0.000 1.013 205 R CB -0.475 29.744 30.300 -0.135 0.000 1.126 205 R HN 0.483 nan 8.270 nan 0.000 0.503 206 F N 1.737 121.673 119.950 -0.024 0.000 2.543 206 F HA 0.225 4.752 4.527 0.000 0.000 0.375 206 F C 1.970 177.775 175.800 0.008 0.000 1.075 206 F CA -0.120 57.893 58.000 0.022 0.000 1.225 206 F CB 1.276 40.337 39.000 0.102 0.000 1.099 206 F HN 0.688 nan 8.300 nan 0.000 0.561 207 A N 2.973 125.917 122.820 0.205 0.000 2.023 207 A HA -0.352 3.969 4.320 0.000 0.000 0.223 207 A C 1.743 179.371 177.584 0.074 0.000 1.180 207 A CA 2.258 54.355 52.037 0.099 0.000 0.659 207 A CB -1.724 17.314 19.000 0.062 0.000 0.817 207 A HN 0.891 nan 8.150 nan 0.000 0.466 208 N N -0.356 118.400 118.700 0.094 0.000 2.652 208 N HA 0.364 5.105 4.740 0.000 0.000 0.259 208 N C 1.039 176.598 175.510 0.082 0.000 1.240 208 N CA 1.285 54.371 53.050 0.060 0.000 0.951 208 N CB -1.178 37.321 38.487 0.019 0.000 1.281 208 N HN 1.777 nan 8.380 nan 0.000 0.507 209 V N -4.568 115.382 119.914 0.060 0.000 1.760 209 V HA -0.371 3.750 4.120 0.000 0.000 0.061 209 V C 0.469 176.567 176.094 0.006 0.000 0.458 209 V CA 2.200 64.511 62.300 0.018 0.000 1.448 209 V CB -2.598 29.237 31.823 0.019 0.000 1.714 209 V HN 0.953 nan 8.190 nan 0.000 0.815 210 Q N 0.869 120.726 119.800 0.095 0.000 2.259 210 Q HA 0.598 4.938 4.340 0.000 0.000 0.249 210 Q C 0.429 176.397 176.000 -0.053 0.000 0.914 210 Q CA 0.146 56.015 55.803 0.109 0.000 0.904 210 Q CB 1.505 30.424 28.738 0.301 0.000 1.213 210 Q HN 0.859 nan 8.270 nan 0.000 0.428 211 G N 1.311 110.029 108.800 -0.137 0.000 2.489 211 G HA2 0.470 4.430 3.960 0.000 0.000 0.327 211 G HA3 0.470 4.430 3.960 0.000 0.000 0.327 211 G C -1.821 172.921 174.900 -0.262 0.000 1.189 211 G CA -0.285 44.632 45.100 -0.305 0.000 0.962 211 G HN 0.746 nan 8.290 nan 0.000 0.486 212 H N -0.873 117.886 119.070 -0.518 0.000 3.128 212 H HA 0.599 5.156 4.556 0.000 0.000 0.336 212 H C -0.565 174.571 175.328 -0.320 0.000 1.026 212 H CA -0.104 55.700 56.048 -0.406 0.000 1.376 212 H CB 1.218 30.665 29.762 -0.527 0.000 1.882 212 H HN 0.733 nan 8.280 nan 0.000 0.479 213 A N 5.659 128.062 122.820 -0.695 0.000 2.306 213 A HA 0.709 5.029 4.320 0.000 0.000 0.314 213 A C -0.209 176.980 177.584 -0.658 0.000 1.164 213 A CA -0.288 51.432 52.037 -0.527 0.000 0.822 213 A CB 0.012 18.812 19.000 -0.335 0.000 1.130 213 A HN 0.743 nan 8.150 nan 0.000 0.496 214 I N -2.004 118.328 120.570 -0.397 0.000 3.264 214 I HA 0.975 5.145 4.170 0.000 0.000 0.315 214 I C -0.313 175.714 176.117 -0.150 0.000 1.154 214 I CA -1.300 59.798 61.300 -0.338 0.000 0.962 214 I CB 2.165 39.990 38.000 -0.291 0.000 1.265 214 I HN 0.779 nan 8.210 nan 0.000 0.463 215 A N 0.980 123.722 122.820 -0.130 0.000 2.566 215 A HA 0.928 5.248 4.320 0.000 0.000 0.292 215 A C -0.940 176.612 177.584 -0.054 0.000 1.112 215 A CA -0.282 51.769 52.037 0.023 0.000 0.707 215 A CB 1.397 20.545 19.000 0.247 0.000 1.302 215 A HN 1.456 nan 8.150 nan 0.000 0.409 216 C N -0.737 118.663 119.300 0.167 0.000 3.239 216 C HA 0.941 5.401 4.460 0.000 0.000 0.317 216 C C -0.517 174.662 174.990 0.315 0.000 1.310 216 C CA -0.537 58.559 59.018 0.130 0.000 1.371 216 C CB 0.971 28.718 27.740 0.012 0.000 1.714 216 C HN 1.659 nan 8.230 nan 0.000 0.473 217 S N 0.145 115.988 115.700 0.238 0.000 2.572 217 S HA 0.660 5.130 4.470 0.000 0.000 0.274 217 S C -1.142 173.548 174.600 0.151 0.000 1.150 217 S CA -0.267 58.047 58.200 0.190 0.000 0.944 217 S CB 1.364 64.620 63.200 0.093 0.000 1.071 217 S HN 1.480 nan 8.310 nan 0.000 0.479 218 C N 4.697 124.129 119.300 0.220 0.000 2.271 218 C HA 0.581 5.042 4.460 0.000 0.000 0.323 218 C C -0.184 174.893 174.990 0.145 0.000 1.245 218 C CA -0.328 58.846 59.018 0.259 0.000 1.548 218 C CB -0.635 27.302 27.740 0.328 0.000 2.214 218 C HN 0.935 nan 8.230 nan 0.000 0.477 219 E N 4.133 124.402 120.200 0.116 0.000 2.070 219 E HA 0.465 4.815 4.350 0.000 0.000 0.261 219 E C 0.962 177.607 176.600 0.075 0.000 0.926 219 E CA 0.442 56.885 56.400 0.072 0.000 0.760 219 E CB 1.055 30.780 29.700 0.042 0.000 1.133 219 E HN 1.106 nan 8.360 nan 0.000 0.420 220 G N 2.610 111.451 108.800 0.068 0.000 2.596 220 G HA2 -0.425 3.535 3.960 0.000 0.000 0.304 220 G HA3 -0.425 3.535 3.960 0.000 0.000 0.304 220 G C 1.078 176.024 174.900 0.077 0.000 1.189 220 G CA 0.430 45.567 45.100 0.061 0.000 0.986 220 G HN 0.495 nan 8.290 nan 0.000 0.548 221 S N 0.475 116.220 115.700 0.075 0.000 2.528 221 S HA 0.142 4.613 4.470 0.000 0.000 0.219 221 S C 1.105 175.777 174.600 0.121 0.000 0.985 221 S CA 1.406 59.658 58.200 0.086 0.000 0.914 221 S CB -0.175 63.067 63.200 0.070 0.000 0.776 221 S HN 0.723 nan 8.310 nan 0.000 0.526 222 Q N 1.014 120.890 119.800 0.127 0.000 2.322 222 Q HA 0.280 4.620 4.340 0.000 0.000 0.256 222 Q C -1.403 174.728 176.000 0.218 0.000 0.960 222 Q CA -0.566 55.330 55.803 0.155 0.000 0.934 222 Q CB 0.341 29.144 28.738 0.109 0.000 1.200 222 Q HN 0.387 nan 8.270 nan 0.000 0.435 223 F N 4.600 124.607 119.950 0.094 0.000 2.404 223 F HA 0.424 4.951 4.527 0.001 0.000 0.354 223 F C -1.006 174.880 175.800 0.144 0.000 1.122 223 F CA -0.554 57.506 58.000 0.100 0.000 1.080 223 F CB 0.845 39.879 39.000 0.056 0.000 1.131 223 F HN 0.366 nan 8.300 nan 0.000 0.471 224 K N 7.274 127.409 120.400 -0.441 0.000 2.221 224 K HA 0.635 4.955 4.320 0.000 0.000 0.258 224 K C -1.573 174.728 176.600 -0.498 0.000 0.944 224 K CA -0.939 55.215 56.287 -0.221 0.000 0.823 224 K CB 2.573 35.204 32.500 0.219 0.000 1.113 224 K HN 0.719 nan 8.250 nan 0.000 0.431 225 L N 3.593 124.606 121.223 -0.351 0.000 2.436 225 L HA 0.554 4.894 4.340 0.000 0.000 0.268 225 L C -1.745 174.943 176.870 -0.303 0.000 0.974 225 L CA -0.921 53.690 54.840 -0.382 0.000 0.826 225 L CB 1.163 43.069 42.059 -0.256 0.000 1.291 225 L HN 0.636 nan 8.230 nan 0.000 0.406 226 F N 4.818 124.269 119.950 -0.831 0.000 2.493 226 F HA 0.516 5.044 4.527 0.000 0.000 0.329 226 F C -1.050 174.511 175.800 -0.399 0.000 1.126 226 F CA -0.578 56.927 58.000 -0.824 0.000 0.937 226 F CB 1.326 39.198 39.000 -1.879 0.000 1.146 226 F HN 0.443 nan 8.300 nan 0.000 0.442 227 D N 8.338 128.269 120.400 -0.782 0.000 2.440 227 D HA 0.378 5.019 4.640 0.000 0.000 0.239 227 D C -2.227 173.547 176.300 -0.876 0.000 1.084 227 D CA -2.447 51.184 54.000 -0.615 0.000 0.843 227 D CB 2.597 43.354 40.800 -0.072 0.000 1.097 227 D HN 0.233 nan 8.370 nan 0.000 0.531 228 P HA -0.123 nan 4.420 nan 0.000 0.218 228 P C 0.822 178.064 177.300 -0.097 0.000 1.146 228 P CA 0.906 63.706 63.100 -0.499 0.000 0.820 228 P CB 0.381 31.967 31.700 -0.190 0.000 0.778 229 N N -1.576 117.131 118.700 0.012 0.000 2.409 229 N HA 0.027 4.767 4.740 0.000 0.000 0.179 229 N C 1.441 176.969 175.510 0.031 0.000 1.032 229 N CA 0.940 54.018 53.050 0.047 0.000 0.898 229 N CB -0.107 38.405 38.487 0.041 0.000 0.971 229 N HN 0.265 nan 8.380 nan 0.000 0.441 230 L N -1.869 119.364 121.223 0.016 0.000 2.694 230 L HA 0.387 4.727 4.340 0.000 0.000 0.228 230 L C 1.127 177.996 176.870 -0.002 0.000 1.048 230 L CA 0.247 55.114 54.840 0.045 0.000 0.887 230 L CB 0.407 42.559 42.059 0.154 0.000 1.265 230 L HN 0.133 nan 8.230 nan 0.000 0.492 231 G N 0.382 109.176 108.800 -0.010 0.000 2.280 231 G HA2 -0.109 3.851 3.960 0.000 0.000 0.277 231 G HA3 -0.109 3.851 3.960 0.000 0.000 0.277 231 G C -1.453 173.424 174.900 -0.040 0.000 1.288 231 G CA -0.646 44.446 45.100 -0.014 0.000 1.075 231 G HN 0.002 nan 8.290 nan 0.000 0.480 232 E N -0.541 119.561 120.200 -0.164 0.000 2.191 232 E HA 0.684 5.034 4.350 0.000 0.000 0.274 232 E C -1.148 175.201 176.600 -0.418 0.000 0.948 232 E CA -0.689 55.639 56.400 -0.119 0.000 0.802 232 E CB 0.906 30.640 29.700 0.057 0.000 1.137 232 E HN 0.316 nan 8.360 nan 0.000 0.397 233 F N 1.384 121.335 119.950 0.003 0.000 2.577 233 F HA 0.448 4.976 4.527 0.001 0.000 0.318 233 F C 0.028 175.856 175.800 0.047 0.000 1.065 233 F CA -0.658 57.372 58.000 0.050 0.000 0.929 233 F CB 2.126 41.149 39.000 0.037 0.000 1.237 233 F HN 0.343 nan 8.300 nan 0.000 0.468 234 Q N 0.722 120.712 119.800 0.316 0.000 2.379 234 Q HA 0.707 5.048 4.340 0.000 0.000 0.278 234 Q C -1.335 174.888 176.000 0.373 0.000 1.068 234 Q CA -0.980 54.971 55.803 0.247 0.000 0.816 234 Q CB 3.027 31.873 28.738 0.180 0.000 1.387 234 Q HN 0.800 nan 8.270 nan 0.000 0.413 235 S N -0.672 115.235 115.700 0.345 0.000 2.615 235 S HA 0.651 5.122 4.470 0.000 0.000 0.269 235 S C -0.521 174.257 174.600 0.296 0.000 1.161 235 S CA -0.722 57.708 58.200 0.383 0.000 0.817 235 S CB 1.249 64.611 63.200 0.270 0.000 1.131 235 S HN 0.640 nan 8.310 nan 0.000 0.467 236 S N 0.514 116.357 115.700 0.238 0.000 2.624 236 S HA 0.413 4.884 4.470 0.000 0.000 0.263 236 S C 1.051 175.733 174.600 0.136 0.000 1.287 236 S CA -0.863 57.439 58.200 0.170 0.000 0.990 236 S CB 0.354 63.632 63.200 0.130 0.000 0.950 236 S HN 0.794 nan 8.310 nan 0.000 0.561 237 R N 0.624 121.180 120.500 0.092 0.000 2.120 237 R HA -0.060 4.280 4.340 0.000 0.000 0.234 237 R C 2.481 178.761 176.300 -0.033 0.000 1.123 237 R CA 1.413 57.516 56.100 0.004 0.000 0.975 237 R CB -0.802 29.505 30.300 0.011 0.000 0.866 237 R HN 0.689 nan 8.270 nan 0.000 0.446 238 S N 1.021 116.732 115.700 0.019 0.000 2.370 238 S HA -0.144 4.326 4.470 0.000 0.000 0.226 238 S C 1.898 176.509 174.600 0.018 0.000 1.033 238 S CA 1.486 59.697 58.200 0.019 0.000 1.011 238 S CB -0.049 63.177 63.200 0.044 0.000 0.852 238 S HN 0.488 nan 8.310 nan 0.000 0.457 239 A N 0.578 123.431 122.820 0.055 0.000 2.275 239 A HA 0.642 4.962 4.320 0.000 0.000 0.212 239 A C 2.035 179.573 177.584 -0.076 0.000 1.201 239 A CA 0.754 52.840 52.037 0.082 0.000 0.843 239 A CB -0.525 18.647 19.000 0.286 0.000 0.873 239 A HN 0.421 nan 8.150 nan 0.000 0.492 240 A N 1.458 124.184 122.820 -0.157 0.000 1.948 240 A HA -0.089 4.231 4.320 0.000 0.000 0.220 240 A C 0.090 177.496 177.584 -0.297 0.000 1.177 240 A CA 2.009 53.844 52.037 -0.338 0.000 0.636 240 A CB -1.472 17.123 19.000 -0.674 0.000 0.815 240 A HN 0.438 nan 8.150 nan 0.000 0.449 241 P HA -0.095 nan 4.420 nan 0.000 0.216 241 P C 2.067 179.295 177.300 -0.119 0.000 1.150 241 P CA 2.337 65.354 63.100 -0.140 0.000 0.837 241 P CB -0.149 31.502 31.700 -0.083 0.000 0.786 242 Q N -0.347 119.391 119.800 -0.104 0.000 2.119 242 Q HA -0.123 4.217 4.340 0.000 0.000 0.201 242 Q C 2.096 177.983 176.000 -0.190 0.000 0.972 242 Q CA 1.657 57.438 55.803 -0.036 0.000 0.847 242 Q CB -1.859 26.977 28.738 0.163 0.000 0.903 242 Q HN 0.183 nan 8.270 nan 0.000 0.433 243 L N 0.106 120.975 121.223 -0.590 0.000 2.027 243 L HA -0.015 4.325 4.340 0.000 0.000 0.206 243 L C 2.402 179.071 176.870 -0.336 0.000 1.074 243 L CA 1.929 56.292 54.840 -0.795 0.000 0.745 243 L CB -0.534 40.947 42.059 -0.963 0.000 0.898 243 L HN 0.509 nan 8.230 nan 0.000 0.433 244 I N -0.345 120.091 120.570 -0.223 0.000 2.226 244 I HA -0.299 3.871 4.170 0.000 0.000 0.245 244 I C 2.574 178.643 176.117 -0.081 0.000 1.100 244 I CA 1.545 62.770 61.300 -0.125 0.000 1.374 244 I CB -0.486 37.450 38.000 -0.106 0.000 1.057 244 I HN 0.344 nan 8.210 nan 0.000 0.413 245 K N 1.367 121.725 120.400 -0.071 0.000 2.063 245 K HA -0.166 4.154 4.320 0.000 0.000 0.208 245 K C 2.145 178.744 176.600 -0.002 0.000 1.048 245 K CA 1.666 57.940 56.287 -0.021 0.000 0.928 245 K CB -0.390 32.105 32.500 -0.009 0.000 0.713 245 K HN 0.371 nan 8.250 nan 0.000 0.442 246 G N 1.511 110.299 108.800 -0.020 0.000 2.442 246 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 246 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 246 G C 1.398 176.286 174.900 -0.019 0.000 1.141 246 G CA 0.793 45.896 45.100 0.004 0.000 0.763 246 G HN 0.292 nan 8.290 nan 0.000 0.554 247 L N 0.680 121.858 121.223 -0.075 0.000 2.056 247 L HA 0.044 4.385 4.340 0.000 0.000 0.207 247 L C 2.616 179.592 176.870 0.178 0.000 1.078 247 L CA 1.163 55.986 54.840 -0.029 0.000 0.749 247 L CB -0.288 41.725 42.059 -0.077 0.000 0.901 247 L HN 0.086 nan 8.230 nan 0.000 0.433 248 I N -0.225 120.427 120.570 0.136 0.000 2.179 248 I HA -0.270 3.900 4.170 0.000 0.000 0.242 248 I C 2.107 178.320 176.117 0.160 0.000 1.088 248 I CA 1.313 62.721 61.300 0.180 0.000 1.357 248 I CB -1.432 36.627 38.000 0.098 0.000 1.051 248 I HN 0.314 nan 8.210 nan 0.000 0.409 249 D N -0.479 119.979 120.400 0.095 0.000 2.178 249 D HA -0.221 4.420 4.640 0.000 0.000 0.201 249 D C 2.063 178.388 176.300 0.043 0.000 0.980 249 D CA 1.280 55.317 54.000 0.063 0.000 0.842 249 D CB -0.412 40.416 40.800 0.046 0.000 0.948 249 D HN 0.480 nan 8.370 nan 0.000 0.472 250 H N -0.257 118.779 119.070 -0.057 0.000 2.290 250 H HA -0.175 4.381 4.556 0.000 0.000 0.298 250 H C 1.828 177.021 175.328 -0.226 0.000 1.087 250 H CA 1.789 57.731 56.048 -0.176 0.000 1.291 250 H CB -0.454 29.124 29.762 -0.307 0.000 1.369 250 H HN 0.179 nan 8.280 nan 0.000 0.492 251 Y N 0.252 120.493 120.300 -0.099 0.000 2.200 251 Y HA -0.162 4.388 4.550 0.000 0.000 0.290 251 Y C 2.483 178.304 175.900 -0.132 0.000 1.137 251 Y CA 1.092 59.080 58.100 -0.187 0.000 1.163 251 Y CB -0.137 38.298 38.460 -0.042 0.000 0.988 251 Y HN 0.334 nan 8.280 nan 0.000 0.518 252 N N -0.304 118.443 118.700 0.078 0.000 2.166 252 N HA -0.162 4.579 4.740 0.000 0.000 0.186 252 N C 1.980 177.473 175.510 -0.028 0.000 1.019 252 N CA 1.614 54.684 53.050 0.032 0.000 0.856 252 N CB -0.668 37.846 38.487 0.044 0.000 0.993 252 N HN 0.394 nan 8.380 nan 0.000 0.426 253 S N 0.276 115.934 115.700 -0.070 0.000 2.474 253 S HA 0.008 4.478 4.470 0.000 0.000 0.235 253 S C 1.630 176.166 174.600 -0.106 0.000 0.997 253 S CA 0.497 58.644 58.200 -0.087 0.000 0.949 253 S CB -0.324 62.816 63.200 -0.100 0.000 0.766 253 S HN 0.260 nan 8.310 nan 0.000 0.517 254 L N 1.005 122.156 121.223 -0.121 0.000 2.700 254 L HA 0.313 4.654 4.340 0.000 0.000 0.234 254 L C -0.017 176.852 176.870 -0.002 0.000 1.156 254 L CA -0.241 54.570 54.840 -0.048 0.000 0.946 254 L CB -0.557 41.458 42.059 -0.073 0.000 1.216 254 L HN 0.208 nan 8.230 nan 0.000 0.493 255 N N -0.844 117.809 118.700 -0.078 0.000 2.815 255 N HA -0.236 4.504 4.740 0.000 0.000 0.249 255 N C -0.772 174.520 175.510 -0.363 0.000 1.114 255 N CA 0.855 53.791 53.050 -0.190 0.000 0.717 255 N CB -1.771 36.578 38.487 -0.230 0.000 1.074 255 N HN 0.323 nan 8.380 nan 0.000 0.555 256 Y N 0.695 120.846 120.300 -0.249 0.000 2.836 256 Y HA 0.233 4.784 4.550 0.000 0.000 0.359 256 Y C 0.457 176.206 175.900 -0.251 0.000 1.060 256 Y CA -1.258 56.569 58.100 -0.456 0.000 1.161 256 Y CB 0.397 38.232 38.460 -1.041 0.000 1.225 256 Y HN -0.049 nan 8.280 nan 0.000 0.621 257 D N 1.291 121.693 120.400 0.003 0.000 2.502 257 D HA 0.006 4.646 4.640 0.000 0.000 0.249 257 D C -0.329 176.096 176.300 0.208 0.000 1.188 257 D CA 0.367 54.418 54.000 0.086 0.000 0.890 257 D CB 0.894 41.722 40.800 0.046 0.000 1.140 257 D HN 0.137 nan 8.370 nan 0.000 0.505 258 V N 5.281 125.333 119.914 0.229 0.000 2.352 258 V HA 0.233 4.353 4.120 0.000 0.000 0.253 258 V C 1.534 177.704 176.094 0.127 0.000 1.083 258 V CA 0.220 62.665 62.300 0.242 0.000 0.993 258 V CB -0.004 31.941 31.823 0.203 0.000 1.111 258 V HN 0.782 nan 8.190 nan 0.000 0.490 259 A N 4.219 127.104 122.820 0.109 0.000 1.930 259 A HA 0.010 4.331 4.320 0.000 0.000 0.217 259 A C 1.134 178.744 177.584 0.042 0.000 1.175 259 A CA 1.443 53.526 52.037 0.076 0.000 0.627 259 A CB -0.190 18.852 19.000 0.069 0.000 0.815 259 A HN 1.072 nan 8.150 nan 0.000 0.443 260 C N -4.715 114.575 119.300 -0.016 0.000 3.306 260 C HA 0.678 5.138 4.460 0.000 0.000 0.335 260 C C -1.122 173.803 174.990 -0.108 0.000 1.382 260 C CA -0.942 58.014 59.018 -0.103 0.000 1.254 260 C CB 1.004 28.593 27.740 -0.251 0.000 1.555 260 C HN 0.304 nan 8.230 nan 0.000 0.463 261 V N 3.079 122.913 119.914 -0.133 0.000 2.531 261 V HA 0.511 4.632 4.120 0.000 0.000 0.301 261 V C -0.836 175.171 176.094 -0.144 0.000 1.034 261 V CA -0.228 62.000 62.300 -0.120 0.000 0.865 261 V CB 1.797 33.559 31.823 -0.100 0.000 0.995 261 V HN 0.877 nan 8.190 nan 0.000 0.424 262 N N 3.644 122.270 118.700 -0.124 0.000 2.438 262 N HA 0.442 5.182 4.740 0.000 0.000 0.282 262 N C -0.581 174.725 175.510 -0.340 0.000 1.037 262 N CA -0.447 52.464 53.050 -0.232 0.000 0.942 262 N CB 2.161 40.573 38.487 -0.125 0.000 1.136 262 N HN 0.691 nan 8.380 nan 0.000 0.481 263 E N 1.257 121.167 120.200 -0.485 0.000 2.166 263 E HA 0.361 4.711 4.350 0.000 0.000 0.275 263 E C -0.939 175.333 176.600 -0.548 0.000 0.941 263 E CA -0.432 55.770 56.400 -0.330 0.000 0.784 263 E CB 1.262 30.846 29.700 -0.192 0.000 1.115 263 E HN 0.375 nan 8.360 nan 0.000 0.399 264 F N 2.105 122.069 119.950 0.025 0.000 2.359 264 F HA 0.298 4.825 4.527 0.001 0.000 0.369 264 F C 0.455 176.221 175.800 -0.057 0.000 1.084 264 F CA -0.854 57.113 58.000 -0.054 0.000 1.096 264 F CB 1.054 40.001 39.000 -0.088 0.000 1.335 264 F HN 0.190 nan 8.300 nan 0.000 0.457 265 R N 3.666 124.143 120.500 -0.038 0.000 2.267 265 R HA 0.571 4.911 4.340 0.000 0.000 0.319 265 R C -0.844 175.313 176.300 -0.239 0.000 1.067 265 R CA -0.295 55.553 56.100 -0.420 0.000 0.936 265 R CB 0.602 30.736 30.300 -0.278 0.000 1.006 265 R HN 0.552 nan 8.270 nan 0.000 0.452 266 V N 0.974 120.708 119.914 -0.300 0.000 3.074 266 V HA 0.851 4.971 4.120 0.000 0.000 0.314 266 V C -0.763 175.268 176.094 -0.105 0.000 1.117 266 V CA -0.650 61.547 62.300 -0.171 0.000 1.014 266 V CB 2.083 33.731 31.823 -0.292 0.000 1.057 266 V HN 0.886 nan 8.190 nan 0.000 0.438 267 S N 0.983 116.729 115.700 0.076 0.000 2.556 267 S HA 0.778 5.249 4.470 0.000 0.000 0.271 267 S C -0.532 174.245 174.600 0.294 0.000 1.135 267 S CA -0.610 57.681 58.200 0.153 0.000 0.858 267 S CB 1.274 64.510 63.200 0.060 0.000 1.114 267 S HN 1.237 nan 8.310 nan 0.000 0.468 268 V N 0.000 120.060 119.914 0.243 0.000 2.409 268 V HA 0.000 4.120 4.120 0.000 0.000 0.244 268 V CA 0.000 62.341 62.300 0.068 0.000 1.235 268 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 268 V HN 0.000 nan 8.190 nan 0.000 0.556