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 3m5r_1_F DATA FIRST_RESID 83 DATA SEQUENCE SVPTSRYLSD MTLEEMSRDW FMLMPRQKII GPLCVRLDQA IMEKNIVLKA DATA SEQUENCE NFSVIFNRLE TLILLRAFTE EGAIVGEISP LPSLPGHTYE DVKNAVGVLI DATA SEQUENCE GGLEWNGNTV RVSENIQRFA W 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 83 S HA 0.000 nan 4.470 nan 0.000 0.327 83 S C 0.000 174.612 174.600 0.020 0.000 1.055 83 S CA 0.000 58.210 58.200 0.017 0.000 1.107 83 S CB 0.000 63.207 63.200 0.012 0.000 0.593 84 V N 3.916 123.837 119.914 0.012 0.000 2.479 84 V HA 0.529 4.649 4.120 0.000 0.000 0.281 84 V C -2.243 173.853 176.094 0.003 0.000 1.031 84 V CA -1.269 61.035 62.300 0.007 0.000 1.038 84 V CB -0.445 31.378 31.823 -0.000 0.000 0.981 84 V HN 0.434 nan 8.190 nan 0.000 0.478 85 P HA 0.368 nan 4.420 nan 0.000 0.272 85 P C -0.286 176.976 177.300 -0.063 0.000 1.223 85 P CA -0.013 63.078 63.100 -0.015 0.000 0.784 85 P CB 0.740 32.441 31.700 0.001 0.000 0.923 86 T N 0.349 114.843 114.554 -0.099 0.000 2.848 86 T HA 0.368 4.718 4.350 0.000 0.000 0.285 86 T C 0.068 174.647 174.700 -0.202 0.000 0.995 86 T CA -0.608 61.417 62.100 -0.124 0.000 0.970 86 T CB 1.000 69.815 68.868 -0.089 0.000 0.976 86 T HN 0.511 nan 8.240 nan 0.000 0.441 87 S N 3.060 118.619 115.700 -0.235 0.000 2.592 87 S HA 0.520 4.990 4.470 0.000 0.000 0.271 87 S C 0.037 174.431 174.600 -0.345 0.000 1.326 87 S CA -0.895 57.119 58.200 -0.310 0.000 1.024 87 S CB 1.053 64.059 63.200 -0.323 0.000 0.921 87 S HN 0.732 nan 8.310 nan 0.000 0.527 88 R N 0.494 120.782 120.500 -0.353 0.000 2.598 88 R HA 0.431 4.771 4.340 0.000 0.000 0.279 88 R C -1.634 174.406 176.300 -0.433 0.000 0.984 88 R CA -0.713 55.198 56.100 -0.315 0.000 0.999 88 R CB 0.652 30.815 30.300 -0.229 0.000 1.114 88 R HN 0.746 nan 8.270 nan 0.000 0.493 89 Y N 3.071 123.246 120.300 -0.209 0.000 2.328 89 Y HA 0.322 4.872 4.550 0.000 0.000 0.337 89 Y C -0.566 175.125 175.900 -0.348 0.000 1.008 89 Y CA -0.517 57.428 58.100 -0.258 0.000 1.129 89 Y CB 1.297 39.656 38.460 -0.168 0.000 1.185 89 Y HN 0.373 nan 8.280 nan 0.000 0.476 90 L N 3.514 124.507 121.223 -0.383 0.000 2.307 90 L HA 0.589 4.929 4.340 0.000 0.000 0.284 90 L C -0.246 176.401 176.870 -0.372 0.000 1.023 90 L CA -0.457 54.086 54.840 -0.496 0.000 0.810 90 L CB 1.753 43.268 42.059 -0.907 0.000 1.231 90 L HN 0.620 nan 8.230 nan 0.000 0.423 91 S N -0.093 115.492 115.700 -0.193 0.000 2.733 91 S HA 0.455 4.925 4.470 0.000 0.000 0.294 91 S C -0.234 174.332 174.600 -0.057 0.000 1.149 91 S CA -0.787 57.350 58.200 -0.105 0.000 1.034 91 S CB 1.281 64.421 63.200 -0.100 0.000 1.015 91 S HN 0.537 nan 8.310 nan 0.000 0.486 92 D N 2.458 122.854 120.400 -0.007 0.000 2.271 92 D HA 0.170 4.810 4.640 0.000 0.000 0.206 92 D C 0.354 176.619 176.300 -0.058 0.000 0.967 92 D CA 0.976 54.971 54.000 -0.007 0.000 0.867 92 D CB 0.166 40.995 40.800 0.048 0.000 0.960 92 D HN 0.530 nan 8.370 nan 0.000 0.509 93 M N 0.810 120.385 119.600 -0.042 0.000 2.363 93 M HA 0.165 4.645 4.480 0.000 0.000 0.343 93 M C 0.448 176.708 176.300 -0.067 0.000 1.165 93 M CA -0.459 54.796 55.300 -0.074 0.000 1.046 93 M CB 2.069 34.677 32.600 0.012 0.000 1.648 93 M HN -0.148 nan 8.290 nan 0.000 0.452 94 T N -0.349 114.153 114.554 -0.085 0.000 2.813 94 T HA 0.116 4.466 4.350 0.000 0.000 0.297 94 T C 0.912 175.592 174.700 -0.034 0.000 1.036 94 T CA -0.753 61.310 62.100 -0.060 0.000 1.044 94 T CB 0.746 69.575 68.868 -0.064 0.000 0.993 94 T HN 0.637 nan 8.240 nan 0.000 0.535 95 L N 0.568 121.772 121.223 -0.032 0.000 2.043 95 L HA -0.077 4.263 4.340 0.000 0.000 0.212 95 L C 2.688 179.558 176.870 0.001 0.000 1.075 95 L CA 2.041 56.869 54.840 -0.019 0.000 0.752 95 L CB -1.098 40.946 42.059 -0.024 0.000 0.891 95 L HN 0.931 nan 8.230 nan 0.000 0.432 96 E N 0.057 120.257 120.200 -0.001 0.000 2.077 96 E HA -0.270 4.080 4.350 0.000 0.000 0.193 96 E C 2.008 178.631 176.600 0.039 0.000 0.989 96 E CA 1.835 58.245 56.400 0.016 0.000 0.800 96 E CB -0.092 29.612 29.700 0.007 0.000 0.746 96 E HN 0.701 nan 8.360 nan 0.000 0.452 97 E N -0.282 119.940 120.200 0.035 0.000 2.110 97 E HA -0.137 4.214 4.350 0.000 0.000 0.193 97 E C 2.214 178.892 176.600 0.131 0.000 0.988 97 E CA 1.093 57.556 56.400 0.106 0.000 0.804 97 E CB -0.073 29.648 29.700 0.036 0.000 0.745 97 E HN 0.304 nan 8.360 nan 0.000 0.458 98 M N 0.014 119.659 119.600 0.076 0.000 2.349 98 M HA -0.064 4.416 4.480 0.000 0.000 0.266 98 M C 1.967 178.301 176.300 0.057 0.000 1.076 98 M CA 1.015 56.354 55.300 0.064 0.000 1.126 98 M CB 0.266 32.888 32.600 0.037 0.000 1.392 98 M HN 0.066 nan 8.290 nan 0.000 0.440 99 S N -0.977 114.755 115.700 0.054 0.000 2.540 99 S HA 0.158 4.628 4.470 0.000 0.000 0.218 99 S C 0.768 175.414 174.600 0.077 0.000 0.977 99 S CA -0.565 57.669 58.200 0.057 0.000 0.918 99 S CB -0.031 63.192 63.200 0.039 0.000 0.806 99 S HN 0.333 nan 8.310 nan 0.000 0.496 100 R N 1.661 122.212 120.500 0.085 0.000 2.640 100 R HA 0.071 4.411 4.340 0.000 0.000 0.270 100 R C -1.312 175.082 176.300 0.158 0.000 1.024 100 R CA 0.312 56.474 56.100 0.104 0.000 1.085 100 R CB 0.049 30.409 30.300 0.099 0.000 0.963 100 R HN 0.231 nan 8.270 nan 0.000 0.426 101 D N 3.934 124.433 120.400 0.165 0.000 2.255 101 D HA 0.273 4.914 4.640 0.000 0.000 0.249 101 D C -0.710 175.774 176.300 0.308 0.000 1.078 101 D CA 0.288 54.415 54.000 0.213 0.000 0.896 101 D CB 0.596 41.480 40.800 0.139 0.000 1.194 101 D HN 0.381 nan 8.370 nan 0.000 0.429 102 W N 2.730 124.050 121.300 0.034 0.000 3.118 102 W HA 0.604 5.264 4.660 0.000 0.000 0.328 102 W C -2.212 174.352 176.519 0.075 0.000 1.239 102 W CA -1.502 55.841 57.345 -0.004 0.000 1.176 102 W CB -0.145 29.263 29.460 -0.086 0.000 1.433 102 W HN 0.337 nan 8.180 nan 0.000 0.562 103 F N 1.228 121.004 119.950 -0.290 0.000 2.603 103 F HA 0.811 5.338 4.527 0.000 0.000 0.317 103 F C -0.929 174.583 175.800 -0.480 0.000 1.066 103 F CA -2.183 55.475 58.000 -0.570 0.000 0.941 103 F CB 1.641 40.467 39.000 -0.290 0.000 1.291 103 F HN 0.202 nan 8.300 nan 0.000 0.472 104 M N 3.434 122.822 119.600 -0.352 0.000 2.264 104 M HA 0.274 4.754 4.480 0.000 0.000 0.352 104 M C 0.483 176.845 176.300 0.103 0.000 1.173 104 M CA -0.906 54.264 55.300 -0.216 0.000 1.075 104 M CB 1.838 34.299 32.600 -0.231 0.000 1.621 104 M HN 0.918 nan 8.290 nan 0.000 0.457 105 L N 3.828 125.079 121.223 0.047 0.000 2.072 105 L HA 0.111 4.451 4.340 0.000 0.000 0.205 105 L C 0.460 177.382 176.870 0.086 0.000 1.079 105 L CA 1.980 56.906 54.840 0.143 0.000 0.752 105 L CB 0.104 42.207 42.059 0.073 0.000 0.906 105 L HN 0.674 nan 8.230 nan 0.000 0.436 106 M N 1.209 120.837 119.600 0.047 0.000 2.182 106 M HA 0.329 4.809 4.480 0.000 0.000 0.285 106 M C -2.321 173.993 176.300 0.024 0.000 0.956 106 M CA -1.771 53.551 55.300 0.036 0.000 0.878 106 M CB 1.257 33.880 32.600 0.039 0.000 1.373 106 M HN -0.120 nan 8.290 nan 0.000 0.393 107 P HA 0.063 nan 4.420 nan 0.000 0.263 107 P C -0.803 176.499 177.300 0.003 0.000 1.195 107 P CA 0.156 63.246 63.100 -0.017 0.000 0.762 107 P CB 0.514 32.192 31.700 -0.036 0.000 0.799 108 R N 2.973 123.482 120.500 0.016 0.000 2.621 108 R HA 0.521 4.861 4.340 0.000 0.000 0.292 108 R C -0.462 175.847 176.300 0.015 0.000 0.969 108 R CA -0.704 55.407 56.100 0.018 0.000 0.887 108 R CB 2.186 32.507 30.300 0.034 0.000 1.180 108 R HN 0.517 nan 8.270 nan 0.000 0.450 109 Q N 2.070 121.872 119.800 0.004 0.000 2.280 109 Q HA 0.370 4.711 4.340 0.000 0.000 0.259 109 Q C -1.446 174.550 176.000 -0.007 0.000 0.964 109 Q CA -0.580 55.224 55.803 0.001 0.000 0.844 109 Q CB 1.941 30.676 28.738 -0.004 0.000 1.334 109 Q HN 0.364 nan 8.270 nan 0.000 0.423 110 K N 4.142 124.537 120.400 -0.009 0.000 2.324 110 K HA 0.481 4.801 4.320 0.000 0.000 0.253 110 K C -0.690 175.901 176.600 -0.015 0.000 0.932 110 K CA -0.992 55.285 56.287 -0.016 0.000 0.799 110 K CB 1.735 34.221 32.500 -0.023 0.000 1.154 110 K HN 0.618 nan 8.250 nan 0.000 0.425 111 I N 4.500 125.062 120.570 -0.014 0.000 2.291 111 I HA 0.194 4.364 4.170 0.000 0.000 0.292 111 I C -0.001 176.107 176.117 -0.015 0.000 1.064 111 I CA -0.506 60.786 61.300 -0.012 0.000 1.269 111 I CB 0.375 38.371 38.000 -0.007 0.000 1.418 111 I HN 0.388 nan 8.210 nan 0.000 0.485 112 I N 6.125 126.682 120.570 -0.021 0.000 2.310 112 I HA 0.351 4.521 4.170 0.000 0.000 0.287 112 I C 1.145 177.252 176.117 -0.017 0.000 1.073 112 I CA 0.127 61.414 61.300 -0.022 0.000 1.216 112 I CB 0.241 38.221 38.000 -0.033 0.000 1.415 112 I HN 0.832 nan 8.210 nan 0.000 0.480 113 G N 9.585 118.382 108.800 -0.005 0.000 2.591 113 G HA2 -0.238 3.722 3.960 0.000 0.000 0.298 113 G HA3 -0.238 3.722 3.960 0.000 0.000 0.298 113 G C -1.722 173.185 174.900 0.011 0.000 1.195 113 G CA 0.158 45.262 45.100 0.007 0.000 0.989 113 G HN 0.469 nan 8.290 nan 0.000 0.551 114 P HA 0.370 nan 4.420 nan 0.000 0.261 114 P C 0.192 177.498 177.300 0.009 0.000 1.352 114 P CA 0.266 63.389 63.100 0.039 0.000 0.891 114 P CB -0.070 31.685 31.700 0.091 0.000 1.383 115 L N -0.403 120.803 121.223 -0.029 0.000 2.333 115 L HA 0.513 4.853 4.340 0.000 0.000 0.269 115 L C 0.085 176.933 176.870 -0.038 0.000 1.010 115 L CA -1.146 53.656 54.840 -0.064 0.000 0.818 115 L CB 2.175 44.161 42.059 -0.122 0.000 1.306 115 L HN -0.147 nan 8.230 nan 0.000 0.430 116 C N 2.864 122.146 119.300 -0.031 0.000 2.295 116 C HA 0.711 5.171 4.460 0.000 0.000 0.331 116 C C -0.048 174.932 174.990 -0.016 0.000 1.280 116 C CA -0.368 58.642 59.018 -0.014 0.000 1.746 116 C CB 0.499 28.241 27.740 0.003 0.000 2.328 116 C HN 0.536 nan 8.230 nan 0.000 0.521 117 V N 7.877 127.782 119.914 -0.014 0.000 2.417 117 V HA 0.595 4.715 4.120 0.000 0.000 0.291 117 V C 0.052 176.155 176.094 0.015 0.000 1.024 117 V CA -0.364 61.928 62.300 -0.014 0.000 0.861 117 V CB 1.341 33.144 31.823 -0.033 0.000 0.985 117 V HN 0.888 nan 8.190 nan 0.000 0.436 118 R N 3.830 124.360 120.500 0.050 0.000 2.686 118 R HA 0.836 5.176 4.340 0.000 0.000 0.286 118 R C -1.722 174.661 176.300 0.139 0.000 0.969 118 R CA -0.870 55.290 56.100 0.099 0.000 0.898 118 R CB 2.379 32.777 30.300 0.163 0.000 1.183 118 R HN 0.494 nan 8.270 nan 0.000 0.456 119 L N 1.228 122.533 121.223 0.137 0.000 2.513 119 L HA 0.359 4.699 4.340 0.000 0.000 0.261 119 L C -1.680 175.276 176.870 0.142 0.000 0.945 119 L CA -0.547 54.377 54.840 0.141 0.000 0.848 119 L CB 2.214 44.316 42.059 0.071 0.000 1.334 119 L HN 0.521 nan 8.230 nan 0.000 0.407 120 D N 2.573 123.079 120.400 0.176 0.000 2.347 120 D HA 0.159 4.799 4.640 0.000 0.000 0.235 120 D C 0.561 176.910 176.300 0.080 0.000 1.149 120 D CA 0.127 54.197 54.000 0.117 0.000 0.850 120 D CB 1.616 42.509 40.800 0.154 0.000 1.061 120 D HN 0.733 nan 8.370 nan 0.000 0.487 121 Q N 3.325 123.166 119.800 0.067 0.000 2.364 121 Q HA -0.089 4.251 4.340 0.000 0.000 0.207 121 Q C 1.427 177.456 176.000 0.049 0.000 0.970 121 Q CA 1.230 57.075 55.803 0.070 0.000 0.888 121 Q CB 0.127 28.914 28.738 0.080 0.000 0.951 121 Q HN 0.543 nan 8.270 nan 0.000 0.469 122 A N 0.372 123.216 122.820 0.040 0.000 2.121 122 A HA -0.009 4.312 4.320 0.000 0.000 0.218 122 A C 0.657 178.251 177.584 0.016 0.000 1.154 122 A CA 0.375 52.427 52.037 0.025 0.000 0.679 122 A CB -0.112 18.902 19.000 0.023 0.000 0.795 122 A HN 0.367 nan 8.150 nan 0.000 0.458 123 I N 0.933 121.516 120.570 0.021 0.000 2.322 123 I HA 0.339 4.509 4.170 0.000 0.000 0.292 123 I C -0.170 175.948 176.117 0.001 0.000 1.060 123 I CA 0.575 61.881 61.300 0.009 0.000 1.309 123 I CB 0.057 38.063 38.000 0.010 0.000 1.415 123 I HN 0.279 nan 8.210 nan 0.000 0.492 124 M N 4.765 124.359 119.600 -0.011 0.000 2.518 124 M HA 0.309 4.789 4.480 0.000 0.000 0.300 124 M C 0.157 176.442 176.300 -0.026 0.000 1.175 124 M CA -0.567 54.718 55.300 -0.025 0.000 0.890 124 M CB 2.141 34.717 32.600 -0.039 0.000 1.710 124 M HN 0.450 nan 8.290 nan 0.000 0.453 125 E N 0.317 120.497 120.200 -0.032 0.000 2.440 125 E HA -0.211 4.139 4.350 0.000 0.000 0.246 125 E C -0.942 175.647 176.600 -0.018 0.000 1.165 125 E CA 0.867 57.250 56.400 -0.028 0.000 0.726 125 E CB -1.202 28.478 29.700 -0.033 0.000 1.271 125 E HN 0.493 nan 8.360 nan 0.000 0.397 126 K N 0.127 120.519 120.400 -0.013 0.000 2.280 126 K HA 0.448 4.768 4.320 0.000 0.000 0.234 126 K C -0.047 176.550 176.600 -0.005 0.000 1.028 126 K CA -1.058 55.224 56.287 -0.008 0.000 0.882 126 K CB 0.794 33.289 32.500 -0.008 0.000 1.194 126 K HN -0.089 nan 8.250 nan 0.000 0.458 127 N N 1.560 120.260 118.700 -0.000 0.000 2.422 127 N HA 0.316 5.056 4.740 0.000 0.000 0.266 127 N C -0.814 174.701 175.510 0.008 0.000 1.007 127 N CA -0.241 52.812 53.050 0.005 0.000 0.941 127 N CB 0.769 39.260 38.487 0.007 0.000 1.115 127 N HN 0.350 nan 8.380 nan 0.000 0.492 128 I N 1.573 122.147 120.570 0.007 0.000 2.569 128 I HA 0.398 4.569 4.170 0.000 0.000 0.296 128 I C -0.021 176.107 176.117 0.019 0.000 1.028 128 I CA -0.999 60.306 61.300 0.009 0.000 1.082 128 I CB 1.821 39.812 38.000 -0.015 0.000 1.264 128 I HN 0.042 nan 8.210 nan 0.000 0.429 129 V N 6.665 126.608 119.914 0.048 0.000 2.604 129 V HA 0.521 4.642 4.120 0.000 0.000 0.305 129 V C -1.042 175.103 176.094 0.085 0.000 1.043 129 V CA -0.617 61.715 62.300 0.054 0.000 0.888 129 V CB 2.175 34.028 31.823 0.051 0.000 0.995 129 V HN 0.471 nan 8.190 nan 0.000 0.429 130 L N 7.033 128.278 121.223 0.037 0.000 2.276 130 L HA 0.584 4.924 4.340 0.000 0.000 0.286 130 L C 0.157 177.073 176.870 0.076 0.000 1.061 130 L CA 0.348 55.205 54.840 0.028 0.000 0.807 130 L CB 1.198 43.214 42.059 -0.071 0.000 1.177 130 L HN 0.625 nan 8.230 nan 0.000 0.429 131 K N 2.648 123.133 120.400 0.141 0.000 2.378 131 K HA 0.912 5.233 4.320 0.000 0.000 0.252 131 K C -1.157 175.532 176.600 0.148 0.000 0.931 131 K CA -0.760 55.608 56.287 0.135 0.000 0.794 131 K CB 2.527 35.083 32.500 0.093 0.000 1.181 131 K HN 0.635 nan 8.250 nan 0.000 0.425 132 A N 2.373 125.298 122.820 0.175 0.000 2.498 132 A HA 0.638 4.958 4.320 0.000 0.000 0.298 132 A C -1.476 176.292 177.584 0.307 0.000 1.075 132 A CA -0.919 51.256 52.037 0.230 0.000 0.714 132 A CB 1.208 20.333 19.000 0.208 0.000 1.299 132 A HN 0.675 nan 8.150 nan 0.000 0.407 133 N N 0.663 119.527 118.700 0.273 0.000 2.407 133 N HA 0.815 5.555 4.740 0.000 0.000 0.277 133 N C -1.054 174.652 175.510 0.326 0.000 0.995 133 N CA -0.080 53.078 53.050 0.180 0.000 0.903 133 N CB 1.248 39.764 38.487 0.048 0.000 1.218 133 N HN 0.630 nan 8.380 nan 0.000 0.487 134 F N -1.481 118.540 119.950 0.118 0.000 2.773 134 F HA 0.702 5.229 4.527 0.000 0.000 0.314 134 F C -0.521 175.381 175.800 0.169 0.000 1.160 134 F CA -1.323 56.772 58.000 0.158 0.000 0.920 134 F CB 0.591 39.652 39.000 0.101 0.000 1.323 134 F HN 0.244 nan 8.300 nan 0.000 0.457 135 S N 0.748 116.565 115.700 0.194 0.000 2.593 135 S HA 0.914 5.384 4.470 0.000 0.000 0.297 135 S C -1.235 173.349 174.600 -0.027 0.000 1.112 135 S CA -0.596 57.496 58.200 -0.180 0.000 1.043 135 S CB 1.774 64.743 63.200 -0.385 0.000 1.054 135 S HN 0.814 nan 8.310 nan 0.000 0.516 136 V N 1.842 121.638 119.914 -0.196 0.000 2.864 136 V HA 0.584 4.704 4.120 0.000 0.000 0.314 136 V C -0.676 175.331 176.094 -0.146 0.000 1.073 136 V CA -0.843 61.406 62.300 -0.086 0.000 0.956 136 V CB 1.763 33.450 31.823 -0.228 0.000 1.023 136 V HN 0.950 nan 8.190 nan 0.000 0.435 137 I N 3.935 124.461 120.570 -0.073 0.000 2.542 137 I HA 0.431 4.601 4.170 0.000 0.000 0.278 137 I C -1.249 174.816 176.117 -0.087 0.000 1.069 137 I CA -0.428 60.719 61.300 -0.255 0.000 1.100 137 I CB 0.971 38.850 38.000 -0.202 0.000 1.204 137 I HN 0.607 nan 8.210 nan 0.000 0.470 138 F N 5.956 125.958 119.950 0.087 0.000 2.576 138 F HA -0.251 4.277 4.527 0.000 0.000 0.316 138 F C 0.969 176.845 175.800 0.127 0.000 1.063 138 F CA 0.082 58.136 58.000 0.090 0.000 1.093 138 F CB -1.921 37.103 39.000 0.039 0.000 1.399 138 F HN 0.787 nan 8.300 nan 0.000 0.819 139 N N -0.413 118.529 118.700 0.403 0.000 2.693 139 N HA -0.284 4.456 4.740 0.000 0.000 0.249 139 N C 0.251 175.905 175.510 0.241 0.000 1.119 139 N CA 1.481 54.710 53.050 0.298 0.000 0.717 139 N CB -0.518 38.004 38.487 0.058 0.000 1.071 139 N HN 0.828 nan 8.380 nan 0.000 0.555 140 R N 0.479 121.196 120.500 0.361 0.000 2.508 140 R HA 0.342 4.682 4.340 0.000 0.000 0.283 140 R C -0.339 176.163 176.300 0.337 0.000 1.120 140 R CA -0.650 55.591 56.100 0.235 0.000 0.958 140 R CB 1.052 31.342 30.300 -0.017 0.000 1.215 140 R HN 0.201 nan 8.270 nan 0.000 0.427 141 L N 3.835 125.343 121.223 0.474 0.000 2.615 141 L HA -0.048 4.292 4.340 0.000 0.000 0.284 141 L C 0.709 177.757 176.870 0.296 0.000 1.237 141 L CA 0.845 55.935 54.840 0.416 0.000 0.905 141 L CB 0.670 42.907 42.059 0.296 0.000 1.149 141 L HN 0.901 nan 8.230 nan 0.000 0.499 142 E N 2.264 122.598 120.200 0.223 0.000 2.228 142 E HA 0.092 4.442 4.350 0.000 0.000 0.197 142 E C -0.401 176.271 176.600 0.121 0.000 0.909 142 E CA 0.440 56.915 56.400 0.126 0.000 0.911 142 E CB 0.696 30.412 29.700 0.026 0.000 0.887 142 E HN 0.763 nan 8.360 nan 0.000 0.481 143 T N 1.291 115.953 114.554 0.179 0.000 2.991 143 T HA 0.325 4.675 4.350 0.000 0.000 0.303 143 T C -1.195 173.746 174.700 0.401 0.000 1.015 143 T CA -0.586 61.651 62.100 0.227 0.000 1.007 143 T CB 1.757 70.677 68.868 0.088 0.000 1.034 143 T HN 0.103 nan 8.240 nan 0.000 0.446 144 L N 4.279 125.836 121.223 0.557 0.000 2.305 144 L HA 0.540 4.880 4.340 0.000 0.000 0.281 144 L C 0.356 177.392 176.870 0.277 0.000 1.085 144 L CA 0.124 55.149 54.840 0.308 0.000 0.813 144 L CB 0.344 42.414 42.059 0.017 0.000 1.157 144 L HN 0.702 nan 8.230 nan 0.000 0.436 145 I N 4.452 125.168 120.570 0.242 0.000 2.512 145 I HA 0.211 4.381 4.170 0.000 0.000 0.247 145 I C -0.242 175.938 176.117 0.104 0.000 1.094 145 I CA 0.564 61.963 61.300 0.164 0.000 1.427 145 I CB 0.113 38.189 38.000 0.126 0.000 1.149 145 I HN 0.518 nan 8.210 nan 0.000 0.438 146 L N -0.355 120.929 121.223 0.101 0.000 2.612 146 L HA 0.550 4.890 4.340 0.000 0.000 0.256 146 L C -1.834 175.072 176.870 0.060 0.000 0.949 146 L CA -0.405 54.471 54.840 0.059 0.000 0.867 146 L CB 1.975 44.066 42.059 0.052 0.000 1.417 146 L HN -0.051 nan 8.230 nan 0.000 0.414 147 L N 3.735 124.963 121.223 0.008 0.000 2.385 147 L HA 0.743 5.083 4.340 0.000 0.000 0.273 147 L C -1.124 175.708 176.870 -0.063 0.000 0.990 147 L CA -0.387 54.449 54.840 -0.005 0.000 0.821 147 L CB 1.533 43.559 42.059 -0.055 0.000 1.279 147 L HN 0.728 nan 8.230 nan 0.000 0.412 148 R N 3.248 123.717 120.500 -0.051 0.000 2.750 148 R HA 0.767 5.107 4.340 0.000 0.000 0.281 148 R C -1.149 174.972 176.300 -0.299 0.000 0.972 148 R CA -0.824 55.100 56.100 -0.293 0.000 0.912 148 R CB 2.187 32.176 30.300 -0.518 0.000 1.187 148 R HN 0.712 nan 8.270 nan 0.000 0.464 149 A N 2.876 125.392 122.820 -0.507 0.000 2.276 149 A HA 0.672 4.992 4.320 0.000 0.000 0.316 149 A C -1.095 176.144 177.584 -0.575 0.000 1.229 149 A CA -0.287 51.545 52.037 -0.341 0.000 0.851 149 A CB 0.215 19.059 19.000 -0.259 0.000 1.165 149 A HN 0.511 nan 8.150 nan 0.000 0.513 150 F N 0.714 120.571 119.950 -0.155 0.000 2.546 150 F HA 0.524 5.051 4.527 0.000 0.000 0.320 150 F C 1.208 176.950 175.800 -0.096 0.000 1.076 150 F CA -0.290 57.626 58.000 -0.140 0.000 0.928 150 F CB 2.182 41.112 39.000 -0.115 0.000 1.189 150 F HN 0.660 nan 8.300 nan 0.000 0.465 151 T N -1.818 112.790 114.554 0.089 0.000 2.813 151 T HA 0.130 4.480 4.350 0.000 0.000 0.297 151 T C 0.932 175.674 174.700 0.072 0.000 1.036 151 T CA -0.660 61.471 62.100 0.052 0.000 1.044 151 T CB 0.864 69.746 68.868 0.023 0.000 0.993 151 T HN 0.556 nan 8.240 nan 0.000 0.535 152 E N 0.887 121.109 120.200 0.035 0.000 2.265 152 E HA -0.136 4.214 4.350 0.000 0.000 0.196 152 E C 2.005 178.611 176.600 0.010 0.000 0.996 152 E CA 1.092 57.504 56.400 0.018 0.000 0.832 152 E CB -0.098 29.607 29.700 0.008 0.000 0.756 152 E HN 0.916 nan 8.360 nan 0.000 0.491 153 E N -0.301 119.910 120.200 0.019 0.000 2.481 153 E HA 0.036 4.386 4.350 0.000 0.000 0.195 153 E C 1.114 177.729 176.600 0.026 0.000 1.047 153 E CA 0.802 57.211 56.400 0.014 0.000 0.867 153 E CB 0.264 29.972 29.700 0.012 0.000 0.858 153 E HN 0.202 nan 8.360 nan 0.000 0.513 154 G N 0.910 109.748 108.800 0.064 0.000 2.184 154 G HA2 -0.208 3.753 3.960 0.000 0.000 0.206 154 G HA3 -0.208 3.753 3.960 0.000 0.000 0.206 154 G C 0.402 175.443 174.900 0.234 0.000 0.995 154 G CA -0.106 45.064 45.100 0.116 0.000 0.651 154 G HN 0.649 nan 8.290 nan 0.000 0.511 155 A N 0.429 123.322 122.820 0.122 0.000 2.401 155 A HA 0.703 5.023 4.320 0.000 0.000 0.259 155 A C 0.587 178.100 177.584 -0.118 0.000 1.103 155 A CA -0.120 51.935 52.037 0.030 0.000 0.789 155 A CB 0.223 19.221 19.000 -0.005 0.000 1.035 155 A HN 0.740 nan 8.150 nan 0.000 0.491 156 I N 2.658 123.035 120.570 -0.322 0.000 2.496 156 I HA 0.199 4.370 4.170 0.000 0.000 0.285 156 I C 1.035 176.740 176.117 -0.688 0.000 1.080 156 I CA 0.049 60.849 61.300 -0.835 0.000 1.404 156 I CB 1.325 38.616 38.000 -1.181 0.000 1.403 156 I HN 0.569 nan 8.210 nan 0.000 0.539 157 V N 2.001 121.498 119.914 -0.695 0.000 3.398 157 V HA 0.657 4.777 4.120 0.000 0.000 0.298 157 V C 0.374 176.318 176.094 -0.251 0.000 1.496 157 V CA 0.237 62.354 62.300 -0.304 0.000 1.044 157 V CB 0.121 31.860 31.823 -0.142 0.000 0.880 157 V HN 0.848 nan 8.190 nan 0.000 0.443 158 G N -0.162 108.285 108.800 -0.589 0.000 2.523 158 G HA2 0.612 4.572 3.960 0.000 0.000 0.291 158 G HA3 0.612 4.572 3.960 0.000 0.000 0.291 158 G C -1.982 172.699 174.900 -0.365 0.000 1.450 158 G CA -0.026 44.927 45.100 -0.244 0.000 0.790 158 G HN 0.433 nan 8.290 nan 0.000 0.496 159 E N -0.621 119.512 120.200 -0.112 0.000 2.380 159 E HA 0.502 4.852 4.350 0.000 0.000 0.281 159 E C -1.707 174.871 176.600 -0.037 0.000 0.999 159 E CA -0.768 55.573 56.400 -0.098 0.000 0.800 159 E CB 2.186 31.896 29.700 0.017 0.000 1.228 159 E HN 0.466 nan 8.360 nan 0.000 0.436 160 I N 3.046 123.579 120.570 -0.061 0.000 2.436 160 I HA 0.385 4.556 4.170 0.000 0.000 0.289 160 I C -0.587 175.504 176.117 -0.044 0.000 1.010 160 I CA -0.601 60.663 61.300 -0.059 0.000 1.098 160 I CB 1.843 39.781 38.000 -0.104 0.000 1.266 160 I HN 0.528 nan 8.210 nan 0.000 0.434 161 S N 5.496 121.178 115.700 -0.029 0.000 2.549 161 S HA 0.692 5.162 4.470 0.000 0.000 0.280 161 S C -2.978 171.604 174.600 -0.029 0.000 1.109 161 S CA -1.779 56.414 58.200 -0.013 0.000 0.905 161 S CB 2.110 65.328 63.200 0.029 0.000 1.081 161 S HN 0.168 nan 8.310 nan 0.000 0.477 162 P HA 0.169 nan 4.420 nan 0.000 0.267 162 P C -0.343 176.980 177.300 0.038 0.000 1.200 162 P CA -0.313 62.798 63.100 0.018 0.000 0.772 162 P CB 0.290 32.062 31.700 0.120 0.000 0.855 163 L N 5.085 126.334 121.223 0.044 0.000 2.483 163 L HA 0.016 4.356 4.340 0.000 0.000 0.275 163 L C -1.003 175.894 176.870 0.045 0.000 1.220 163 L CA -1.151 53.711 54.840 0.038 0.000 0.833 163 L CB 0.019 42.100 42.059 0.037 0.000 1.102 163 L HN 0.377 nan 8.230 nan 0.000 0.490 164 P HA -0.155 nan 4.420 nan 0.000 0.216 164 P C 1.437 178.757 177.300 0.034 0.000 1.153 164 P CA 1.202 64.321 63.100 0.032 0.000 0.858 164 P CB 0.146 31.860 31.700 0.023 0.000 0.789 165 S N -0.373 115.346 115.700 0.032 0.000 2.441 165 S HA -0.158 4.312 4.470 0.000 0.000 0.242 165 S C 0.986 175.610 174.600 0.039 0.000 1.018 165 S CA 0.578 58.797 58.200 0.031 0.000 0.988 165 S CB -1.301 61.917 63.200 0.029 0.000 0.778 165 S HN 0.138 nan 8.310 nan 0.000 0.498 166 L N 0.384 121.639 121.223 0.053 0.000 3.965 166 L HA -0.152 4.188 4.340 0.000 0.000 0.476 166 L C -1.876 175.030 176.870 0.059 0.000 1.201 166 L CA -0.480 54.402 54.840 0.069 0.000 0.710 166 L CB -1.216 40.878 42.059 0.058 0.000 1.509 166 L HN 0.261 nan 8.230 nan 0.000 0.815 167 P HA 0.163 nan 4.420 nan 0.000 0.249 167 P C 0.898 178.224 177.300 0.044 0.000 1.229 167 P CA 1.142 64.272 63.100 0.049 0.000 0.788 167 P CB 0.595 32.325 31.700 0.049 0.000 1.072 168 G N 1.023 109.853 108.800 0.050 0.000 2.716 168 G HA2 -0.012 3.948 3.960 0.000 0.000 0.686 168 G HA3 -0.012 3.948 3.960 0.000 0.000 0.686 168 G C -0.880 174.034 174.900 0.023 0.000 1.337 168 G CA -0.513 44.557 45.100 -0.050 0.000 0.829 168 G HN 0.673 nan 8.290 nan 0.000 0.599 169 H N -1.654 117.439 119.070 0.038 0.000 3.014 169 H HA 0.824 5.380 4.556 0.000 0.000 0.337 169 H C 0.005 175.364 175.328 0.052 0.000 1.320 169 H CA -0.291 55.779 56.048 0.037 0.000 1.128 169 H CB 1.366 31.145 29.762 0.028 0.000 1.862 169 H HN 1.292 nan 8.280 nan 0.000 0.536 170 T N -2.315 112.374 114.554 0.225 0.000 2.927 170 T HA 0.158 4.508 4.350 0.000 0.000 0.286 170 T C 0.968 175.801 174.700 0.221 0.000 1.040 170 T CA -0.531 61.684 62.100 0.191 0.000 1.010 170 T CB 1.573 70.534 68.868 0.154 0.000 1.177 170 T HN 0.694 nan 8.240 nan 0.000 0.546 171 Y N 1.085 121.453 120.300 0.114 0.000 2.102 171 Y HA -0.213 4.337 4.550 0.000 0.000 0.280 171 Y C 2.357 178.309 175.900 0.085 0.000 1.178 171 Y CA 2.246 60.406 58.100 0.100 0.000 1.146 171 Y CB -0.328 38.190 38.460 0.095 0.000 0.968 171 Y HN 0.660 nan 8.280 nan 0.000 0.504 172 E N 0.353 120.608 120.200 0.092 0.000 2.110 172 E HA -0.187 4.163 4.350 0.000 0.000 0.193 172 E C 1.854 178.419 176.600 -0.058 0.000 0.988 172 E CA 1.393 57.788 56.400 -0.009 0.000 0.804 172 E CB -0.403 29.366 29.700 0.115 0.000 0.745 172 E HN 0.651 nan 8.360 nan 0.000 0.458 173 D N 0.408 120.807 120.400 -0.003 0.000 2.097 173 D HA -0.112 4.528 4.640 0.000 0.000 0.195 173 D C 2.167 178.421 176.300 -0.077 0.000 0.989 173 D CA 0.833 54.826 54.000 -0.012 0.000 0.827 173 D CB -0.195 40.631 40.800 0.043 0.000 0.966 173 D HN 0.032 nan 8.370 nan 0.000 0.456 174 V N 1.185 121.029 119.914 -0.115 0.000 2.343 174 V HA -0.223 3.897 4.120 0.000 0.000 0.247 174 V C 2.493 178.484 176.094 -0.172 0.000 1.051 174 V CA 1.495 63.692 62.300 -0.172 0.000 1.036 174 V CB -0.460 31.254 31.823 -0.181 0.000 0.654 174 V HN 0.151 nan 8.190 nan 0.000 0.451 175 K N 0.251 120.516 120.400 -0.226 0.000 2.063 175 K HA -0.228 4.092 4.320 0.000 0.000 0.208 175 K C 2.103 178.747 176.600 0.073 0.000 1.048 175 K CA 1.814 58.062 56.287 -0.066 0.000 0.928 175 K CB -0.178 32.169 32.500 -0.255 0.000 0.713 175 K HN 0.433 nan 8.250 nan 0.000 0.442 176 N N 0.719 119.417 118.700 -0.003 0.000 2.069 176 N HA -0.177 4.563 4.740 0.000 0.000 0.191 176 N C 1.660 177.163 175.510 -0.013 0.000 1.031 176 N CA 1.605 54.668 53.050 0.022 0.000 0.852 176 N CB -0.487 38.000 38.487 0.000 0.000 1.018 176 N HN 0.308 nan 8.380 nan 0.000 0.423 177 A N 0.559 123.340 122.820 -0.065 0.000 1.930 177 A HA -0.035 4.285 4.320 0.000 0.000 0.217 177 A C 2.496 179.990 177.584 -0.150 0.000 1.175 177 A CA 1.050 53.029 52.037 -0.096 0.000 0.627 177 A CB -0.698 18.235 19.000 -0.112 0.000 0.815 177 A HN 0.111 nan 8.150 nan 0.000 0.443 178 V N -0.068 119.717 119.914 -0.215 0.000 2.490 178 V HA -0.187 3.933 4.120 0.000 0.000 0.250 178 V C 2.720 178.502 176.094 -0.520 0.000 1.061 178 V CA 1.907 63.956 62.300 -0.417 0.000 1.064 178 V CB -1.193 30.285 31.823 -0.576 0.000 0.670 178 V HN 0.623 nan 8.190 nan 0.000 0.461 179 G N -0.583 108.049 108.800 -0.279 0.000 2.403 179 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 179 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 179 G C 1.658 176.534 174.900 -0.040 0.000 1.154 179 G CA 1.049 46.126 45.100 -0.039 0.000 0.784 179 G HN 0.376 nan 8.290 nan 0.000 0.538 180 V N 0.721 120.604 119.914 -0.053 0.000 2.295 180 V HA -0.130 3.990 4.120 0.000 0.000 0.246 180 V C 2.670 178.724 176.094 -0.065 0.000 1.049 180 V CA 1.665 63.937 62.300 -0.047 0.000 1.024 180 V CB -0.413 31.382 31.823 -0.046 0.000 0.648 180 V HN 0.359 nan 8.190 nan 0.000 0.447 181 L N 0.026 121.184 121.223 -0.109 0.000 1.994 181 L HA -0.121 4.219 4.340 0.000 0.000 0.208 181 L C 2.185 178.997 176.870 -0.097 0.000 1.071 181 L CA 1.893 56.671 54.840 -0.104 0.000 0.745 181 L CB -0.584 41.388 42.059 -0.145 0.000 0.892 181 L HN 0.218 nan 8.230 nan 0.000 0.431 182 I N -0.361 120.116 120.570 -0.155 0.000 2.208 182 I HA -0.266 3.904 4.170 0.000 0.000 0.245 182 I C 2.468 178.576 176.117 -0.015 0.000 1.097 182 I CA 1.370 62.602 61.300 -0.113 0.000 1.363 182 I CB -1.128 36.764 38.000 -0.180 0.000 1.051 182 I HN 0.461 nan 8.210 nan 0.000 0.413 183 G N 0.522 109.323 108.800 0.002 0.000 2.459 183 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 183 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 183 G C 1.729 176.680 174.900 0.086 0.000 1.183 183 G CA 0.879 46.010 45.100 0.051 0.000 0.776 183 G HN 0.492 nan 8.290 nan 0.000 0.552 184 G N 0.841 109.672 108.800 0.052 0.000 2.476 184 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 184 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 184 G C 1.844 176.829 174.900 0.141 0.000 1.164 184 G CA 0.897 46.054 45.100 0.096 0.000 0.768 184 G HN 0.424 nan 8.290 nan 0.000 0.560 185 L N -0.086 121.179 121.223 0.071 0.000 2.046 185 L HA -0.059 4.281 4.340 0.000 0.000 0.208 185 L C 2.910 179.823 176.870 0.072 0.000 1.077 185 L CA 1.332 56.203 54.840 0.052 0.000 0.747 185 L CB -0.353 41.708 42.059 0.003 0.000 0.896 185 L HN 0.307 nan 8.230 nan 0.000 0.432 186 E N -0.911 119.345 120.200 0.093 0.000 2.152 186 E HA -0.231 4.119 4.350 0.000 0.000 0.192 186 E C 1.920 178.602 176.600 0.137 0.000 0.983 186 E CA 0.767 57.223 56.400 0.094 0.000 0.818 186 E CB -0.188 29.569 29.700 0.094 0.000 0.758 186 E HN 0.559 nan 8.360 nan 0.000 0.467 187 W N 2.176 123.477 121.300 0.001 0.000 2.325 187 W HA -0.170 4.490 4.660 0.000 0.000 0.299 187 W C 0.756 177.276 176.519 0.002 0.000 1.215 187 W CA 1.023 58.370 57.345 0.003 0.000 1.244 187 W CB -0.015 29.446 29.460 0.002 0.000 1.140 187 W HN 0.012 nan 8.180 nan 0.000 0.523 188 N N 0.192 118.895 118.700 0.006 0.000 2.362 188 N HA 0.080 4.821 4.740 0.000 0.000 0.204 188 N C 1.349 176.799 175.510 -0.101 0.000 1.166 188 N CA 1.288 54.278 53.050 -0.101 0.000 0.831 188 N CB -0.268 38.230 38.487 0.018 0.000 1.008 188 N HN 0.311 nan 8.380 nan 0.000 0.472 189 G N 0.307 109.049 108.800 -0.096 0.000 2.179 189 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 189 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 189 G C 0.097 174.977 174.900 -0.034 0.000 0.977 189 G CA -0.312 44.742 45.100 -0.076 0.000 0.641 189 G HN 0.332 nan 8.290 nan 0.000 0.533 190 N N 0.893 119.584 118.700 -0.015 0.000 2.508 190 N HA 0.331 5.071 4.740 0.000 0.000 0.264 190 N C -0.052 175.460 175.510 0.003 0.000 1.216 190 N CA 0.613 53.659 53.050 -0.006 0.000 0.943 190 N CB 0.722 39.208 38.487 -0.003 0.000 1.113 190 N HN 0.147 nan 8.380 nan 0.000 0.447 191 T N 1.277 115.833 114.554 0.004 0.000 2.728 191 T HA 0.298 4.648 4.350 0.000 0.000 0.296 191 T C 0.177 174.884 174.700 0.012 0.000 0.940 191 T CA -0.521 61.586 62.100 0.011 0.000 1.013 191 T CB 0.536 69.410 68.868 0.011 0.000 0.912 191 T HN 0.085 nan 8.240 nan 0.000 0.484 192 V N 5.850 125.774 119.914 0.016 0.000 2.384 192 V HA 0.524 4.644 4.120 0.000 0.000 0.287 192 V C 0.399 176.504 176.094 0.019 0.000 1.020 192 V CA -1.065 61.239 62.300 0.006 0.000 0.850 192 V CB 1.043 32.859 31.823 -0.012 0.000 0.987 192 V HN 0.838 nan 8.190 nan 0.000 0.436 193 R N 3.562 124.073 120.500 0.018 0.000 2.758 193 R HA 0.916 5.256 4.340 0.000 0.000 0.265 193 R C -1.533 174.780 176.300 0.021 0.000 1.016 193 R CA -0.758 55.362 56.100 0.033 0.000 1.040 193 R CB 1.974 32.296 30.300 0.037 0.000 1.152 193 R HN 0.355 nan 8.270 nan 0.000 0.503 194 V N 1.404 121.345 119.914 0.044 0.000 2.769 194 V HA 0.298 4.418 4.120 0.000 0.000 0.312 194 V C 0.002 176.142 176.094 0.076 0.000 1.061 194 V CA -0.649 61.673 62.300 0.037 0.000 0.931 194 V CB 2.216 34.064 31.823 0.041 0.000 1.010 194 V HN 1.066 nan 8.190 nan 0.000 0.433 195 S N 3.293 119.042 115.700 0.081 0.000 2.589 195 S HA 0.177 4.647 4.470 0.000 0.000 0.265 195 S C 0.936 175.621 174.600 0.143 0.000 1.342 195 S CA -0.209 58.051 58.200 0.100 0.000 1.005 195 S CB 0.776 64.038 63.200 0.103 0.000 0.909 195 S HN 0.699 nan 8.310 nan 0.000 0.555 196 E N 1.728 122.011 120.200 0.137 0.000 2.085 196 E HA -0.154 4.196 4.350 0.000 0.000 0.194 196 E C 1.737 178.487 176.600 0.250 0.000 0.994 196 E CA 1.178 57.674 56.400 0.161 0.000 0.801 196 E CB -0.599 29.177 29.700 0.127 0.000 0.743 196 E HN 0.682 nan 8.360 nan 0.000 0.453 197 N N 0.870 119.748 118.700 0.297 0.000 2.104 197 N HA -0.125 4.615 4.740 0.000 0.000 0.190 197 N C 2.093 177.968 175.510 0.609 0.000 1.024 197 N CA 0.847 54.192 53.050 0.492 0.000 0.853 197 N CB -0.335 38.370 38.487 0.363 0.000 1.008 197 N HN 0.238 nan 8.380 nan 0.000 0.424 198 I N 1.257 122.061 120.570 0.389 0.000 2.252 198 I HA -0.238 3.933 4.170 0.000 0.000 0.245 198 I C 2.385 178.686 176.117 0.306 0.000 1.102 198 I CA 0.861 62.319 61.300 0.263 0.000 1.385 198 I CB -0.231 37.839 38.000 0.116 0.000 1.064 198 I HN 0.142 nan 8.210 nan 0.000 0.414 199 Q N 0.468 120.440 119.800 0.287 0.000 2.045 199 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 199 Q C 2.429 178.541 176.000 0.186 0.000 0.991 199 Q CA 1.731 57.693 55.803 0.264 0.000 0.851 199 Q CB -0.135 28.717 28.738 0.190 0.000 0.911 199 Q HN 0.444 nan 8.270 nan 0.000 0.418 200 R N -0.981 119.610 120.500 0.152 0.000 2.092 200 R HA -0.078 4.262 4.340 0.000 0.000 0.231 200 R C 1.503 177.658 176.300 -0.242 0.000 1.119 200 R CA 1.185 57.209 56.100 -0.126 0.000 0.970 200 R CB 0.102 30.206 30.300 -0.326 0.000 0.864 200 R HN 0.246 nan 8.270 nan 0.000 0.440 201 F N -2.404 117.698 119.950 0.253 0.000 2.752 201 F HA 0.334 4.861 4.527 0.000 0.000 0.310 201 F C 1.447 177.438 175.800 0.318 0.000 1.097 201 F CA 0.069 58.242 58.000 0.289 0.000 1.238 201 F CB 0.697 39.959 39.000 0.438 0.000 1.061 201 F HN -0.086 nan 8.300 nan 0.000 0.591 202 A N -1.747 121.290 122.820 0.362 0.000 2.600 202 A HA 0.215 4.535 4.320 0.000 0.000 0.252 202 A C -0.053 177.650 177.584 0.198 0.000 1.200 202 A CA -0.307 51.815 52.037 0.142 0.000 0.981 202 A CB 0.075 18.934 19.000 -0.235 0.000 1.207 202 A HN 0.413 nan 8.150 nan 0.000 0.577 203 W N 0.000 121.316 121.300 0.026 0.000 2.388 203 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 203 W CA 0.000 57.340 57.345 -0.008 0.000 1.226 203 W CB 0.000 29.458 29.460 -0.004 0.000 1.126 203 W HN 0.000 nan 8.180 nan 0.000 0.535