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 3bvo_1_B DATA FIRST_RESID 40 DATA SEQUENCE RCWNCGGXXX XXXEDRFFCP QCRALQAPDP TRDYFSLXDC NRSFRVDTAK DATA SEQUENCE LQHRYQQLQR LVHPDFFSQR SQTEKDFSEK HSTLVNDAYK TLLAPLSRGL DATA SEQUENCE YLLKXXXXXX XXXXXXEXDR QFLIEIXEIN EKLAEAESEA AXKEIESIVK DATA SEQUENCE AKQKEFTDNV SSAFEQDDFE EAKEILTKXR YFSNIEEKIK LKKIP 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 40 R HA 0.000 nan 4.340 nan 0.000 0.208 40 R C 0.000 176.309 176.300 0.015 0.000 0.893 40 R CA 0.000 56.104 56.100 0.007 0.000 0.921 40 R CB 0.000 30.310 30.300 0.016 0.000 0.687 41 C N 3.931 123.223 119.300 -0.014 0.000 2.637 41 C HA 0.314 4.772 4.460 -0.004 0.000 0.418 41 C C 1.950 176.932 174.990 -0.014 0.000 1.319 41 C CA -0.471 58.516 59.018 -0.052 0.000 1.949 41 C CB -0.484 27.172 27.740 -0.140 0.000 2.639 41 C HN 0.955 nan 8.230 nan 0.000 0.594 42 W N 5.571 126.884 121.300 0.022 0.000 2.721 42 W HA 0.021 4.680 4.660 -0.003 0.000 0.245 42 W C 1.042 177.603 176.519 0.071 0.000 1.276 42 W CA 0.642 58.024 57.345 0.062 0.000 1.342 42 W CB -0.746 28.788 29.460 0.123 0.000 1.135 42 W HN 0.774 nan 8.180 nan 0.000 0.654 43 N N 0.320 118.695 118.700 -0.542 0.000 2.684 43 N HA 0.001 4.739 4.740 -0.004 0.000 0.220 43 N C 1.662 177.030 175.510 -0.235 0.000 1.037 43 N CA 1.995 54.714 53.050 -0.553 0.000 0.975 43 N CB -0.562 37.338 38.487 -0.978 0.000 1.426 43 N HN -0.009 nan 8.380 nan 0.000 0.450 44 C N -1.199 117.975 119.300 -0.210 0.000 2.602 44 C HA 0.536 4.993 4.460 -0.004 0.000 0.282 44 C C 1.562 176.514 174.990 -0.062 0.000 1.313 44 C CA 0.509 59.461 59.018 -0.110 0.000 1.699 44 C CB -0.598 27.083 27.740 -0.099 0.000 2.124 44 C HN 0.645 nan 8.230 nan 0.000 0.509 45 G N 0.045 108.810 108.800 -0.059 0.000 2.141 45 G HA2 0.088 4.045 3.960 -0.004 0.000 0.164 45 G HA3 0.088 4.045 3.960 -0.004 0.000 0.164 45 G C 0.296 175.181 174.900 -0.024 0.000 1.009 45 G CA 0.018 45.105 45.100 -0.022 0.000 0.677 45 G HN 0.843 nan 8.290 nan 0.000 0.508 54 D N 2.129 122.439 120.400 -0.149 0.000 2.541 54 D HA 0.089 4.727 4.640 -0.004 0.000 0.231 54 D C -0.435 175.626 176.300 -0.398 0.000 1.163 54 D CA 0.256 54.066 54.000 -0.317 0.000 1.077 54 D CB 0.084 40.877 40.800 -0.013 0.000 1.110 54 D HN 0.170 nan 8.370 nan 0.000 0.499 55 R N 1.721 121.905 120.500 -0.528 0.000 4.306 55 R HA 0.196 4.533 4.340 -0.004 0.000 0.266 55 R C 0.638 176.699 176.300 -0.399 0.000 1.624 55 R CA -0.308 55.594 56.100 -0.330 0.000 1.487 55 R CB -0.065 30.110 30.300 -0.208 0.000 1.441 55 R HN 0.191 nan 8.270 nan 0.000 0.750 56 F N 0.129 119.966 119.950 -0.188 0.000 2.187 56 F HA 0.105 4.629 4.527 -0.005 0.000 0.295 56 F C 0.597 176.004 175.800 -0.655 0.000 1.091 56 F CA 0.649 58.338 58.000 -0.518 0.000 1.308 56 F CB 0.087 38.634 39.000 -0.755 0.000 1.030 56 F HN 0.016 nan 8.300 nan 0.000 0.487 57 F N -1.299 118.739 119.950 0.147 0.000 2.520 57 F HA 0.353 4.879 4.527 -0.002 0.000 0.322 57 F C 0.014 175.833 175.800 0.032 0.000 1.103 57 F CA -2.068 55.988 58.000 0.093 0.000 0.926 57 F CB 0.782 39.840 39.000 0.096 0.000 1.154 57 F HN -0.331 nan 8.300 nan 0.000 0.453 58 C N 7.043 126.459 119.300 0.194 0.000 2.624 58 C HA 0.223 4.681 4.460 -0.004 0.000 0.397 58 C C -0.738 174.286 174.990 0.057 0.000 1.331 58 C CA -1.357 57.697 59.018 0.060 0.000 1.716 58 C CB -0.132 27.586 27.740 -0.037 0.000 2.452 58 C HN 0.659 nan 8.230 nan 0.000 0.586 59 P HA -0.120 nan 4.420 nan 0.000 0.225 59 P C 0.974 178.276 177.300 0.004 0.000 1.148 59 P CA 1.504 64.621 63.100 0.028 0.000 0.779 59 P CB 0.110 31.822 31.700 0.019 0.000 0.780 60 Q N -0.894 118.898 119.800 -0.013 0.000 2.259 60 Q HA 0.023 4.361 4.340 -0.004 0.000 0.201 60 Q C 1.887 177.866 176.000 -0.036 0.000 0.938 60 Q CA 1.513 57.300 55.803 -0.027 0.000 0.872 60 Q CB 0.019 28.734 28.738 -0.038 0.000 0.971 60 Q HN 0.396 nan 8.270 nan 0.000 0.494 61 C N -2.216 117.057 119.300 -0.045 0.000 3.772 61 C HA 0.518 4.976 4.460 -0.004 0.000 0.293 61 C C 0.902 175.873 174.990 -0.032 0.000 1.659 61 C CA -0.501 58.483 59.018 -0.057 0.000 1.810 61 C CB 0.079 27.754 27.740 -0.107 0.000 3.059 61 C HN 0.612 nan 8.230 nan 0.000 0.617 62 R N -0.458 120.046 120.500 0.006 0.000 3.922 62 R HA -0.186 4.151 4.340 -0.004 0.000 0.447 62 R C 0.411 176.804 176.300 0.156 0.000 1.035 62 R CA 0.928 57.050 56.100 0.037 0.000 1.289 62 R CB -1.670 28.615 30.300 -0.025 0.000 1.906 62 R HN 0.940 nan 8.270 nan 0.000 0.540 63 A N 1.029 123.923 122.820 0.124 0.000 2.371 63 A HA 0.426 4.743 4.320 -0.004 0.000 0.257 63 A C 0.037 177.860 177.584 0.400 0.000 1.089 63 A CA -0.328 51.836 52.037 0.213 0.000 0.794 63 A CB 0.637 19.557 19.000 -0.132 0.000 1.029 63 A HN 0.216 nan 8.150 nan 0.000 0.488 64 L N 2.025 123.574 121.223 0.544 0.000 2.360 64 L HA 0.258 4.596 4.340 -0.004 0.000 0.276 64 L C 0.150 177.219 176.870 0.331 0.000 1.121 64 L CA 0.230 55.270 54.840 0.333 0.000 0.845 64 L CB 0.348 42.520 42.059 0.188 0.000 1.143 64 L HN 0.703 nan 8.230 nan 0.000 0.452 65 Q N 3.585 123.428 119.800 0.071 0.000 2.256 65 Q HA 0.500 4.838 4.340 -0.004 0.000 0.232 65 Q C -0.153 175.654 176.000 -0.321 0.000 0.965 65 Q CA -0.322 55.463 55.803 -0.030 0.000 0.908 65 Q CB 0.835 29.548 28.738 -0.041 0.000 1.209 65 Q HN 0.842 nan 8.270 nan 0.000 0.489 66 A N 2.877 125.258 122.820 -0.733 0.000 2.498 66 A HA 0.334 4.651 4.320 -0.004 0.000 0.239 66 A C -1.911 175.478 177.584 -0.324 0.000 1.068 66 A CA -0.857 50.676 52.037 -0.840 0.000 0.766 66 A CB -0.658 17.955 19.000 -0.645 0.000 1.003 66 A HN 0.415 nan 8.150 nan 0.000 0.497 67 P HA 0.100 nan 4.420 nan 0.000 0.271 67 P C -0.779 176.407 177.300 -0.190 0.000 1.216 67 P CA -0.176 62.652 63.100 -0.453 0.000 0.776 67 P CB 0.557 31.837 31.700 -0.700 0.000 0.881 68 D N 4.095 124.428 120.400 -0.113 0.000 2.358 68 D HA 0.047 4.684 4.640 -0.004 0.000 0.258 68 D C -1.064 175.209 176.300 -0.046 0.000 1.223 68 D CA -1.997 51.959 54.000 -0.073 0.000 0.886 68 D CB 0.439 41.200 40.800 -0.065 0.000 1.120 68 D HN 0.176 nan 8.370 nan 0.000 0.482 69 P HA -0.147 nan 4.420 nan 0.000 0.217 69 P C 1.113 178.404 177.300 -0.014 0.000 1.150 69 P CA 1.216 64.303 63.100 -0.021 0.000 0.832 69 P CB -0.131 31.557 31.700 -0.019 0.000 0.787 70 T N -3.104 111.440 114.554 -0.017 0.000 2.951 70 T HA -0.066 4.282 4.350 -0.004 0.000 0.268 70 T C 1.269 175.967 174.700 -0.004 0.000 1.073 70 T CA -0.017 62.074 62.100 -0.014 0.000 1.134 70 T CB -0.613 68.246 68.868 -0.016 0.000 0.884 70 T HN 0.013 nan 8.240 nan 0.000 0.479 71 R N 3.083 123.586 120.500 0.005 0.000 2.473 71 R HA 0.102 4.440 4.340 -0.004 0.000 0.315 71 R C -0.300 176.032 176.300 0.054 0.000 0.972 71 R CA -0.062 56.057 56.100 0.032 0.000 1.047 71 R CB 0.040 30.360 30.300 0.033 0.000 0.932 71 R HN 0.589 nan 8.270 nan 0.000 0.411 72 D N 2.873 123.322 120.400 0.083 0.000 2.377 72 D HA -0.081 4.557 4.640 -0.004 0.000 0.245 72 D C 0.423 176.842 176.300 0.199 0.000 1.196 72 D CA -0.179 53.893 54.000 0.120 0.000 0.962 72 D CB 0.397 41.319 40.800 0.203 0.000 1.127 72 D HN 0.387 nan 8.370 nan 0.000 0.471 73 Y N -0.403 119.985 120.300 0.146 0.000 2.242 73 Y HA -0.046 4.502 4.550 -0.004 0.000 0.291 73 Y C 1.996 177.836 175.900 -0.101 0.000 1.137 73 Y CA 0.380 58.401 58.100 -0.133 0.000 1.181 73 Y CB -0.933 37.186 38.460 -0.568 0.000 0.989 73 Y HN 0.377 nan 8.280 nan 0.000 0.527 74 F N -0.711 119.396 119.950 0.261 0.000 2.102 74 F HA -0.212 4.312 4.527 -0.004 0.000 0.298 74 F C 2.813 178.693 175.800 0.132 0.000 1.105 74 F CA 1.672 59.773 58.000 0.168 0.000 1.239 74 F CB -1.055 38.031 39.000 0.143 0.000 0.991 74 F HN -0.034 nan 8.300 nan 0.000 0.474 75 S N 0.149 116.039 115.700 0.316 0.000 2.353 75 S HA -0.164 4.303 4.470 -0.004 0.000 0.222 75 S C 1.138 175.842 174.600 0.173 0.000 1.035 75 S CA 0.387 58.705 58.200 0.197 0.000 1.025 75 S CB -0.662 62.627 63.200 0.148 0.000 0.902 75 S HN 0.079 nan 8.310 nan 0.000 0.440 79 C N -0.500 118.913 119.300 0.187 0.000 3.090 79 C HA 0.746 5.204 4.460 -0.004 0.000 0.305 79 C C -0.065 175.055 174.990 0.217 0.000 1.292 79 C CA -1.119 58.012 59.018 0.189 0.000 1.482 79 C CB 1.067 28.923 27.740 0.194 0.000 1.897 79 C HN 0.233 nan 8.230 nan 0.000 0.469 80 N N 1.088 119.857 118.700 0.115 0.000 2.454 80 N HA 0.129 4.867 4.740 -0.004 0.000 0.254 80 N C -0.096 175.292 175.510 -0.204 0.000 1.228 80 N CA 0.288 53.338 53.050 0.000 0.000 0.900 80 N CB 0.440 38.917 38.487 -0.018 0.000 1.089 80 N HN 0.623 nan 8.380 nan 0.000 0.449 81 R N 1.005 121.257 120.500 -0.412 0.000 2.540 81 R HA 0.062 4.399 4.340 -0.004 0.000 0.317 81 R C -0.078 175.833 176.300 -0.649 0.000 1.233 81 R CA 0.307 55.832 56.100 -0.958 0.000 1.003 81 R CB -0.217 29.762 30.300 -0.534 0.000 1.034 81 R HN 0.430 nan 8.270 nan 0.000 0.483 82 S N 1.761 117.047 115.700 -0.689 0.000 2.556 82 S HA 0.133 4.600 4.470 -0.004 0.000 0.280 82 S C -0.279 174.271 174.600 -0.083 0.000 1.141 82 S CA -0.825 57.225 58.200 -0.249 0.000 0.883 82 S CB 0.738 63.874 63.200 -0.106 0.000 1.103 82 S HN 0.496 nan 8.310 nan 0.000 0.453 83 F N 3.723 123.525 119.950 -0.246 0.000 2.456 83 F HA 0.329 4.854 4.527 -0.004 0.000 0.298 83 F C 1.257 177.042 175.800 -0.026 0.000 1.104 83 F CA 0.637 58.511 58.000 -0.210 0.000 1.435 83 F CB 0.151 38.798 39.000 -0.587 0.000 1.078 83 F HN 0.635 nan 8.300 nan 0.000 0.546 84 R N 1.824 122.341 120.500 0.028 0.000 2.242 84 R HA 0.421 4.758 4.340 -0.004 0.000 0.334 84 R C -1.811 174.479 176.300 -0.017 0.000 1.071 84 R CA 0.020 56.122 56.100 0.004 0.000 0.922 84 R CB 0.411 30.756 30.300 0.075 0.000 1.023 84 R HN 0.033 nan 8.270 nan 0.000 0.458 85 V N 4.404 124.280 119.914 -0.063 0.000 2.577 85 V HA 0.091 4.208 4.120 -0.004 0.000 0.303 85 V C -0.569 175.517 176.094 -0.013 0.000 1.042 85 V CA -0.960 61.330 62.300 -0.016 0.000 0.872 85 V CB 1.831 33.635 31.823 -0.032 0.000 0.998 85 V HN 0.745 nan 8.190 nan 0.000 0.423 86 D N 3.400 123.815 120.400 0.024 0.000 2.359 86 D HA 0.040 4.678 4.640 -0.004 0.000 0.250 86 D C 1.454 177.775 176.300 0.037 0.000 1.264 86 D CA 0.472 54.491 54.000 0.030 0.000 0.911 86 D CB 1.632 42.460 40.800 0.047 0.000 1.056 86 D HN 0.773 nan 8.370 nan 0.000 0.499 87 T N 1.141 115.706 114.554 0.018 0.000 2.995 87 T HA -0.010 4.337 4.350 -0.004 0.000 0.269 87 T C 1.756 176.501 174.700 0.075 0.000 1.091 87 T CA 0.783 62.899 62.100 0.026 0.000 1.128 87 T CB 0.057 68.917 68.868 -0.013 0.000 0.891 87 T HN 0.269 nan 8.240 nan 0.000 0.492 88 A N 2.041 124.899 122.820 0.064 0.000 1.873 88 A HA 0.042 4.360 4.320 -0.004 0.000 0.215 88 A C 2.481 180.132 177.584 0.112 0.000 1.186 88 A CA 1.351 53.432 52.037 0.075 0.000 0.616 88 A CB -0.575 18.450 19.000 0.043 0.000 0.823 88 A HN 0.499 nan 8.150 nan 0.000 0.442 89 K N -0.969 119.496 120.400 0.108 0.000 2.063 89 K HA -0.137 4.180 4.320 -0.004 0.000 0.208 89 K C 1.936 178.643 176.600 0.178 0.000 1.048 89 K CA 1.416 57.792 56.287 0.149 0.000 0.928 89 K CB -0.387 32.183 32.500 0.117 0.000 0.713 89 K HN 0.357 nan 8.250 nan 0.000 0.442 90 L N 1.819 123.136 121.223 0.157 0.000 1.989 90 L HA -0.265 4.073 4.340 -0.004 0.000 0.211 90 L C 2.569 179.598 176.870 0.266 0.000 1.071 90 L CA 1.765 56.723 54.840 0.197 0.000 0.749 90 L CB -0.512 41.644 42.059 0.161 0.000 0.890 90 L HN 0.232 nan 8.230 nan 0.000 0.431 91 Q N -1.697 118.272 119.800 0.283 0.000 2.077 91 Q HA -0.330 4.008 4.340 -0.004 0.000 0.206 91 Q C 2.291 178.386 176.000 0.157 0.000 0.989 91 Q CA 2.094 58.026 55.803 0.214 0.000 0.853 91 Q CB -0.227 28.631 28.738 0.199 0.000 0.907 91 Q HN 0.699 nan 8.270 nan 0.000 0.418 92 H N 0.167 119.280 119.070 0.071 0.000 2.290 92 H HA -0.157 4.397 4.556 -0.004 0.000 0.298 92 H C 2.043 177.387 175.328 0.027 0.000 1.087 92 H CA 2.329 58.400 56.048 0.038 0.000 1.291 92 H CB -0.156 29.628 29.762 0.037 0.000 1.369 92 H HN 0.116 nan 8.280 nan 0.000 0.492 93 R N -0.257 120.204 120.500 -0.066 0.000 2.094 93 R HA -0.225 4.112 4.340 -0.004 0.000 0.239 93 R C 2.235 178.479 176.300 -0.093 0.000 1.137 93 R CA 2.122 58.155 56.100 -0.112 0.000 0.943 93 R CB -1.707 28.615 30.300 0.037 0.000 0.850 93 R HN 0.512 nan 8.270 nan 0.000 0.433 94 Y N 1.374 121.574 120.300 -0.166 0.000 2.030 94 Y HA -0.387 4.161 4.550 -0.003 0.000 0.272 94 Y C 2.159 177.919 175.900 -0.234 0.000 1.185 94 Y CA 2.731 60.672 58.100 -0.265 0.000 1.120 94 Y CB -0.743 37.341 38.460 -0.627 0.000 0.955 94 Y HN 0.336 nan 8.280 nan 0.000 0.495 95 Q N -0.245 119.384 119.800 -0.284 0.000 2.077 95 Q HA -0.322 4.015 4.340 -0.004 0.000 0.206 95 Q C 2.347 178.169 176.000 -0.297 0.000 0.989 95 Q CA 2.272 57.895 55.803 -0.299 0.000 0.853 95 Q CB -0.344 28.326 28.738 -0.114 0.000 0.907 95 Q HN 0.662 nan 8.270 nan 0.000 0.418 96 Q N 0.193 119.806 119.800 -0.312 0.000 2.029 96 Q HA -0.222 4.115 4.340 -0.004 0.000 0.209 96 Q C 2.182 178.022 176.000 -0.266 0.000 0.999 96 Q CA 1.642 57.276 55.803 -0.280 0.000 0.857 96 Q CB -0.281 28.282 28.738 -0.291 0.000 0.926 96 Q HN 0.408 nan 8.270 nan 0.000 0.415 97 L N -0.099 120.952 121.223 -0.287 0.000 2.056 97 L HA -0.201 4.137 4.340 -0.004 0.000 0.207 97 L C 2.511 179.204 176.870 -0.296 0.000 1.078 97 L CA 0.834 55.472 54.840 -0.336 0.000 0.749 97 L CB -0.354 41.553 42.059 -0.252 0.000 0.901 97 L HN 0.221 nan 8.230 nan 0.000 0.433 98 Q N 0.327 119.927 119.800 -0.334 0.000 2.226 98 Q HA -0.183 4.155 4.340 -0.004 0.000 0.204 98 Q C 2.221 178.222 176.000 0.001 0.000 0.975 98 Q CA 1.369 57.042 55.803 -0.216 0.000 0.866 98 Q CB -0.195 28.257 28.738 -0.477 0.000 0.915 98 Q HN 0.237 nan 8.270 nan 0.000 0.440 99 R N -0.862 119.562 120.500 -0.128 0.000 2.148 99 R HA -0.047 4.291 4.340 -0.004 0.000 0.227 99 R C 1.681 177.785 176.300 -0.326 0.000 1.103 99 R CA 0.911 56.887 56.100 -0.206 0.000 0.983 99 R CB -0.016 30.147 30.300 -0.228 0.000 0.874 99 R HN 0.299 nan 8.270 nan 0.000 0.451 100 L N -0.501 120.619 121.223 -0.171 0.000 2.202 100 L HA -0.013 4.325 4.340 -0.004 0.000 0.205 100 L C 1.975 178.959 176.870 0.190 0.000 1.083 100 L CA 0.524 55.331 54.840 -0.055 0.000 0.790 100 L CB 0.255 42.202 42.059 -0.186 0.000 0.942 100 L HN 0.138 nan 8.230 nan 0.000 0.452 101 V N -5.869 114.145 119.914 0.167 0.000 3.604 101 V HA 0.162 4.279 4.120 -0.004 0.000 0.277 101 V C 1.112 177.475 176.094 0.449 0.000 1.399 101 V CA -0.407 62.048 62.300 0.258 0.000 1.034 101 V CB -0.496 31.283 31.823 -0.073 0.000 0.824 101 V HN 0.245 nan 8.190 nan 0.000 0.439 102 H N 2.951 122.276 119.070 0.424 0.000 3.034 102 H HA 0.132 4.685 4.556 -0.004 0.000 0.324 102 H C -1.778 173.680 175.328 0.216 0.000 1.015 102 H CA -0.587 55.607 56.048 0.244 0.000 1.429 102 H CB 1.890 31.724 29.762 0.121 0.000 1.429 102 H HN 0.163 nan 8.280 nan 0.000 0.585 103 P HA -0.143 nan 4.420 nan 0.000 0.220 103 P C 0.969 178.238 177.300 -0.052 0.000 1.144 103 P CA 1.078 64.137 63.100 -0.069 0.000 0.800 103 P CB 0.317 31.882 31.700 -0.225 0.000 0.772 104 D N -1.146 119.129 120.400 -0.209 0.000 2.133 104 D HA -0.169 4.469 4.640 -0.004 0.000 0.195 104 D C 1.216 177.328 176.300 -0.314 0.000 0.997 104 D CA 1.191 55.013 54.000 -0.296 0.000 0.840 104 D CB -0.719 39.786 40.800 -0.491 0.000 0.947 104 D HN 0.234 nan 8.370 nan 0.000 0.452 105 F N -1.510 118.444 119.950 0.006 0.000 2.802 105 F HA 0.145 4.670 4.527 -0.003 0.000 0.300 105 F C 1.106 176.571 175.800 -0.558 0.000 1.168 105 F CA 0.193 58.017 58.000 -0.294 0.000 1.433 105 F CB -0.346 38.398 39.000 -0.427 0.000 1.115 105 F HN -0.096 nan 8.300 nan 0.000 0.582 106 F N -1.187 118.847 119.950 0.140 0.000 2.724 106 F HA 0.140 4.665 4.527 -0.004 0.000 0.310 106 F C 2.033 177.861 175.800 0.047 0.000 1.107 106 F CA -0.157 57.909 58.000 0.109 0.000 1.218 106 F CB -0.509 38.564 39.000 0.121 0.000 1.042 106 F HN -0.084 nan 8.300 nan 0.000 0.540 107 S N -0.618 115.153 115.700 0.117 0.000 2.442 107 S HA -0.150 4.318 4.470 -0.004 0.000 0.236 107 S C 1.355 175.991 174.600 0.060 0.000 1.007 107 S CA 1.035 59.272 58.200 0.062 0.000 0.965 107 S CB -0.159 63.049 63.200 0.013 0.000 0.773 107 S HN 0.401 nan 8.310 nan 0.000 0.504 108 Q N 0.308 120.149 119.800 0.068 0.000 2.175 108 Q HA 0.340 4.678 4.340 -0.004 0.000 0.225 108 Q C -0.282 175.774 176.000 0.093 0.000 0.837 108 Q CA -0.106 55.733 55.803 0.060 0.000 1.032 108 Q CB 0.575 29.334 28.738 0.036 0.000 1.137 108 Q HN 0.412 nan 8.270 nan 0.000 0.483 109 R N 0.491 121.078 120.500 0.145 0.000 2.875 109 R HA 0.394 4.731 4.340 -0.004 0.000 0.251 109 R C 0.448 176.839 176.300 0.151 0.000 1.123 109 R CA -0.587 55.630 56.100 0.196 0.000 1.064 109 R CB 0.345 30.866 30.300 0.368 0.000 1.205 109 R HN 0.097 nan 8.270 nan 0.000 0.503 110 S N 0.245 116.044 115.700 0.164 0.000 2.566 110 S HA -0.092 4.376 4.470 -0.004 0.000 0.280 110 S C 1.077 175.694 174.600 0.027 0.000 1.343 110 S CA -0.242 58.023 58.200 0.109 0.000 1.036 110 S CB 0.676 63.979 63.200 0.172 0.000 0.866 110 S HN 0.547 nan 8.310 nan 0.000 0.526 111 Q N 1.725 121.505 119.800 -0.033 0.000 2.170 111 Q HA -0.074 4.264 4.340 -0.004 0.000 0.203 111 Q C 1.901 177.756 176.000 -0.241 0.000 0.976 111 Q CA 2.385 58.123 55.803 -0.108 0.000 0.858 111 Q CB -1.299 27.378 28.738 -0.101 0.000 0.907 111 Q HN 0.934 nan 8.270 nan 0.000 0.433 112 T N 0.501 114.869 114.554 -0.311 0.000 2.652 112 T HA -0.173 4.175 4.350 -0.004 0.000 0.267 112 T C 1.470 175.816 174.700 -0.589 0.000 1.039 112 T CA 1.637 63.353 62.100 -0.639 0.000 1.153 112 T CB -0.262 68.060 68.868 -0.910 0.000 0.863 112 T HN 0.443 nan 8.240 nan 0.000 0.428 113 E N 0.806 120.888 120.200 -0.197 0.000 2.106 113 E HA -0.100 4.248 4.350 -0.004 0.000 0.192 113 E C 2.373 178.846 176.600 -0.212 0.000 0.984 113 E CA 0.831 57.201 56.400 -0.050 0.000 0.806 113 E CB -0.062 29.759 29.700 0.201 0.000 0.750 113 E HN 0.464 nan 8.360 nan 0.000 0.458 114 K N 0.771 121.087 120.400 -0.140 0.000 2.002 114 K HA -0.157 4.161 4.320 -0.004 0.000 0.209 114 K C 1.944 178.425 176.600 -0.198 0.000 1.048 114 K CA 1.283 57.501 56.287 -0.115 0.000 0.930 114 K CB -0.045 32.419 32.500 -0.060 0.000 0.714 114 K HN 0.069 nan 8.250 nan 0.000 0.438 115 D N 0.142 120.350 120.400 -0.320 0.000 2.127 115 D HA -0.193 4.444 4.640 -0.004 0.000 0.190 115 D C 1.860 177.974 176.300 -0.310 0.000 1.000 115 D CA 1.576 55.336 54.000 -0.399 0.000 0.839 115 D CB -0.114 40.282 40.800 -0.672 0.000 0.955 115 D HN 0.068 nan 8.370 nan 0.000 0.446 116 F N 0.825 120.679 119.950 -0.160 0.000 2.186 116 F HA -0.097 4.428 4.527 -0.004 0.000 0.299 116 F C 2.799 178.591 175.800 -0.013 0.000 1.090 116 F CA 0.668 58.623 58.000 -0.075 0.000 1.307 116 F CB -1.150 37.832 39.000 -0.030 0.000 1.019 116 F HN -0.095 nan 8.300 nan 0.000 0.489 117 S N 0.011 115.696 115.700 -0.025 0.000 2.383 117 S HA -0.273 4.194 4.470 -0.004 0.000 0.229 117 S C 2.132 176.725 174.600 -0.012 0.000 1.030 117 S CA 1.748 59.869 58.200 -0.131 0.000 1.002 117 S CB -0.326 62.657 63.200 -0.362 0.000 0.829 117 S HN 0.447 nan 8.310 nan 0.000 0.467 118 E N 0.795 120.970 120.200 -0.042 0.000 2.107 118 E HA -0.036 4.311 4.350 -0.004 0.000 0.191 118 E C 2.059 178.659 176.600 0.001 0.000 0.982 118 E CA 1.322 57.696 56.400 -0.043 0.000 0.809 118 E CB -0.240 29.417 29.700 -0.072 0.000 0.756 118 E HN 0.578 nan 8.360 nan 0.000 0.459 119 K N -0.696 119.718 120.400 0.023 0.000 2.062 119 K HA -0.081 4.237 4.320 -0.004 0.000 0.205 119 K C 2.340 178.955 176.600 0.024 0.000 1.051 119 K CA 1.163 57.461 56.287 0.019 0.000 0.941 119 K CB -0.254 32.262 32.500 0.025 0.000 0.719 119 K HN 0.309 nan 8.250 nan 0.000 0.440 120 H N -0.026 119.077 119.070 0.055 0.000 2.321 120 H HA -0.097 4.457 4.556 -0.003 0.000 0.300 120 H C 2.413 177.770 175.328 0.049 0.000 1.087 120 H CA 1.599 57.684 56.048 0.062 0.000 1.319 120 H CB -0.115 29.674 29.762 0.045 0.000 1.379 120 H HN 0.142 nan 8.280 nan 0.000 0.501 121 S N -0.111 115.686 115.700 0.161 0.000 2.370 121 S HA -0.161 4.307 4.470 -0.004 0.000 0.226 121 S C 2.196 176.856 174.600 0.100 0.000 1.033 121 S CA 1.981 60.245 58.200 0.107 0.000 1.011 121 S CB -0.326 62.906 63.200 0.053 0.000 0.852 121 S HN 0.444 nan 8.310 nan 0.000 0.457 122 T N 2.836 117.431 114.554 0.069 0.000 2.684 122 T HA -0.031 4.317 4.350 -0.004 0.000 0.267 122 T C 1.758 176.491 174.700 0.055 0.000 1.036 122 T CA 1.624 63.757 62.100 0.054 0.000 1.148 122 T CB -0.471 68.415 68.868 0.030 0.000 0.863 122 T HN 0.339 nan 8.240 nan 0.000 0.436 123 L N 0.672 121.934 121.223 0.066 0.000 2.083 123 L HA -0.086 4.251 4.340 -0.004 0.000 0.209 123 L C 2.682 179.589 176.870 0.063 0.000 1.083 123 L CA 0.835 55.722 54.840 0.077 0.000 0.752 123 L CB -0.704 41.410 42.059 0.090 0.000 0.899 123 L HN 0.157 nan 8.230 nan 0.000 0.433 124 V N 0.062 120.043 119.914 0.110 0.000 2.295 124 V HA -0.279 3.839 4.120 -0.004 0.000 0.246 124 V C 2.216 178.414 176.094 0.173 0.000 1.049 124 V CA 1.924 64.308 62.300 0.141 0.000 1.024 124 V CB -0.701 31.199 31.823 0.128 0.000 0.648 124 V HN 0.479 nan 8.190 nan 0.000 0.447 125 N N 0.277 119.089 118.700 0.187 0.000 2.149 125 N HA -0.167 4.570 4.740 -0.004 0.000 0.188 125 N C 1.551 177.046 175.510 -0.026 0.000 1.019 125 N CA 1.629 54.774 53.050 0.158 0.000 0.857 125 N CB -0.491 38.079 38.487 0.138 0.000 0.997 125 N HN 0.480 nan 8.380 nan 0.000 0.426 126 D N 0.561 120.892 120.400 -0.115 0.000 2.084 126 D HA -0.021 4.617 4.640 -0.004 0.000 0.194 126 D C 1.881 177.764 176.300 -0.695 0.000 0.990 126 D CA 1.329 55.147 54.000 -0.303 0.000 0.826 126 D CB -0.479 40.192 40.800 -0.214 0.000 0.971 126 D HN 0.198 nan 8.370 nan 0.000 0.453 127 A N 0.340 122.628 122.820 -0.886 0.000 1.859 127 A HA -0.273 4.044 4.320 -0.004 0.000 0.217 127 A C 2.258 179.513 177.584 -0.548 0.000 1.198 127 A CA 1.857 53.228 52.037 -1.110 0.000 0.629 127 A CB -1.389 17.325 19.000 -0.475 0.000 0.830 127 A HN 0.347 nan 8.150 nan 0.000 0.446 128 Y N 1.041 121.110 120.300 -0.384 0.000 2.014 128 Y HA -0.299 4.249 4.550 -0.004 0.000 0.272 128 Y C 2.363 178.054 175.900 -0.347 0.000 1.164 128 Y CA 2.483 60.381 58.100 -0.337 0.000 1.114 128 Y CB -0.449 37.737 38.460 -0.455 0.000 0.961 128 Y HN 0.310 nan 8.280 nan 0.000 0.489 129 K N -0.940 119.220 120.400 -0.401 0.000 2.044 129 K HA -0.196 4.121 4.320 -0.004 0.000 0.210 129 K C 1.979 178.355 176.600 -0.374 0.000 1.049 129 K CA 2.235 58.276 56.287 -0.410 0.000 0.927 129 K CB -0.647 31.716 32.500 -0.228 0.000 0.713 129 K HN 0.377 nan 8.250 nan 0.000 0.443 130 T N 2.207 116.532 114.554 -0.381 0.000 2.708 130 T HA -0.098 4.250 4.350 -0.004 0.000 0.266 130 T C 1.937 176.464 174.700 -0.288 0.000 1.037 130 T CA 1.153 63.067 62.100 -0.311 0.000 1.146 130 T CB -0.183 68.451 68.868 -0.390 0.000 0.865 130 T HN 0.133 nan 8.240 nan 0.000 0.435 131 L N 0.034 121.027 121.223 -0.383 0.000 2.240 131 L HA 0.072 4.410 4.340 -0.004 0.000 0.211 131 L C 2.347 179.033 176.870 -0.306 0.000 1.106 131 L CA 0.261 54.897 54.840 -0.340 0.000 0.793 131 L CB -0.550 41.276 42.059 -0.388 0.000 0.927 131 L HN 0.176 nan 8.230 nan 0.000 0.446 132 L N 0.949 121.931 121.223 -0.401 0.000 1.948 132 L HA 0.006 4.344 4.340 -0.004 0.000 0.212 132 L C 1.562 178.277 176.870 -0.258 0.000 1.074 132 L CA 1.313 55.908 54.840 -0.408 0.000 0.753 132 L CB -0.562 41.092 42.059 -0.674 0.000 0.888 132 L HN 0.124 nan 8.230 nan 0.000 0.432 133 A N -0.160 122.533 122.820 -0.213 0.000 2.515 133 A HA 0.223 4.540 4.320 -0.004 0.000 0.263 133 A C -1.551 176.001 177.584 -0.053 0.000 1.096 133 A CA -0.756 51.219 52.037 -0.104 0.000 0.769 133 A CB -0.540 18.418 19.000 -0.069 0.000 1.040 133 A HN 0.347 nan 8.150 nan 0.000 0.505 134 P HA -0.217 nan 4.420 nan 0.000 0.216 134 P C 1.636 179.099 177.300 0.272 0.000 1.154 134 P CA 0.940 64.077 63.100 0.063 0.000 0.865 134 P CB 0.087 31.903 31.700 0.193 0.000 0.789 135 L N 0.347 121.696 121.223 0.209 0.000 1.943 135 L HA -0.213 4.125 4.340 -0.004 0.000 0.215 135 L C 2.317 179.303 176.870 0.193 0.000 1.074 135 L CA 2.777 57.742 54.840 0.208 0.000 0.759 135 L CB -1.727 40.418 42.059 0.144 0.000 0.888 135 L HN 0.017 nan 8.230 nan 0.000 0.433 136 S N -0.861 114.910 115.700 0.118 0.000 2.440 136 S HA -0.275 4.193 4.470 -0.004 0.000 0.240 136 S C 2.124 176.817 174.600 0.155 0.000 1.014 136 S CA 1.355 59.617 58.200 0.103 0.000 0.980 136 S CB -0.777 62.436 63.200 0.022 0.000 0.775 136 S HN 0.542 nan 8.310 nan 0.000 0.499 137 R N 1.323 121.921 120.500 0.163 0.000 2.057 137 R HA 0.014 4.352 4.340 -0.004 0.000 0.229 137 R C 2.648 179.193 176.300 0.408 0.000 1.136 137 R CA 1.325 57.547 56.100 0.203 0.000 0.952 137 R CB -1.081 29.228 30.300 0.016 0.000 0.848 137 R HN 0.516 nan 8.270 nan 0.000 0.430 138 G N 1.150 110.291 108.800 0.568 0.000 2.442 138 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.219 138 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.219 138 G C 1.484 176.581 174.900 0.329 0.000 1.141 138 G CA 0.578 45.975 45.100 0.495 0.000 0.763 138 G HN 0.213 nan 8.290 nan 0.000 0.554 139 L N -1.294 120.090 121.223 0.267 0.000 2.044 139 L HA -0.003 4.334 4.340 -0.004 0.000 0.205 139 L C 2.559 179.546 176.870 0.196 0.000 1.075 139 L CA 1.055 56.009 54.840 0.189 0.000 0.747 139 L CB -0.528 41.622 42.059 0.152 0.000 0.903 139 L HN 0.251 nan 8.230 nan 0.000 0.435 140 Y N 0.737 121.118 120.300 0.134 0.000 2.165 140 Y HA -0.287 4.261 4.550 -0.004 0.000 0.286 140 Y C 2.402 178.395 175.900 0.156 0.000 1.155 140 Y CA 1.459 59.635 58.100 0.127 0.000 1.164 140 Y CB -0.212 38.335 38.460 0.144 0.000 0.978 140 Y HN 0.010 nan 8.280 nan 0.000 0.513 141 L N -0.555 120.812 121.223 0.240 0.000 2.127 141 L HA -0.235 4.103 4.340 -0.004 0.000 0.211 141 L C 2.094 178.954 176.870 -0.016 0.000 1.089 141 L CA 1.346 56.272 54.840 0.143 0.000 0.757 141 L CB -0.357 41.797 42.059 0.158 0.000 0.899 141 L HN 0.313 nan 8.230 nan 0.000 0.434 142 L N -0.919 120.307 121.223 0.005 0.000 2.007 142 L HA -0.141 4.197 4.340 -0.004 0.000 0.205 142 L C 1.600 178.400 176.870 -0.116 0.000 1.073 142 L CA 0.846 55.653 54.840 -0.055 0.000 0.744 142 L CB -0.501 41.547 42.059 -0.018 0.000 0.898 142 L HN 0.097 nan 8.230 nan 0.000 0.435 159 R N 0.027 120.567 120.500 0.067 0.000 2.082 159 R HA -0.164 4.174 4.340 -0.004 0.000 0.228 159 R C 2.063 178.409 176.300 0.076 0.000 1.140 159 R CA 2.089 58.225 56.100 0.059 0.000 0.920 159 R CB -0.494 29.829 30.300 0.038 0.000 0.828 159 R HN 0.440 nan 8.270 nan 0.000 0.430 160 Q N 0.002 119.854 119.800 0.086 0.000 2.133 160 Q HA -0.205 4.133 4.340 -0.004 0.000 0.208 160 Q C 1.760 177.831 176.000 0.120 0.000 0.991 160 Q CA 1.887 57.743 55.803 0.088 0.000 0.867 160 Q CB -0.405 28.389 28.738 0.093 0.000 0.911 160 Q HN 0.308 nan 8.270 nan 0.000 0.417 161 F N 0.252 120.215 119.950 0.021 0.000 2.051 161 F HA -0.184 4.341 4.527 -0.004 0.000 0.296 161 F C 1.636 177.418 175.800 -0.030 0.000 1.122 161 F CA 1.262 59.280 58.000 0.029 0.000 1.201 161 F CB -0.313 38.696 39.000 0.014 0.000 0.978 161 F HN 0.014 nan 8.300 nan 0.000 0.472 162 L N -0.083 121.159 121.223 0.033 0.000 2.051 162 L HA -0.302 4.036 4.340 -0.004 0.000 0.214 162 L C 2.432 179.201 176.870 -0.168 0.000 1.076 162 L CA 1.544 56.316 54.840 -0.112 0.000 0.758 162 L CB -0.804 41.252 42.059 -0.004 0.000 0.890 162 L HN 0.213 nan 8.230 nan 0.000 0.433 163 I N -0.245 120.269 120.570 -0.094 0.000 2.163 163 I HA -0.313 3.855 4.170 -0.004 0.000 0.243 163 I C 2.481 178.522 176.117 -0.125 0.000 1.085 163 I CA 1.625 62.876 61.300 -0.082 0.000 1.347 163 I CB -0.302 37.679 38.000 -0.033 0.000 1.044 163 I HN 0.229 nan 8.210 nan 0.000 0.408 164 E N 0.014 120.119 120.200 -0.159 0.000 2.077 164 E HA -0.156 4.192 4.350 -0.004 0.000 0.193 164 E C 1.056 177.496 176.600 -0.266 0.000 0.989 164 E CA 0.590 56.891 56.400 -0.165 0.000 0.800 164 E CB -0.039 29.595 29.700 -0.110 0.000 0.746 164 E HN 0.221 nan 8.360 nan 0.000 0.452 168 I N 2.351 122.854 120.570 -0.111 0.000 2.069 168 I HA -0.260 3.908 4.170 -0.004 0.000 0.237 168 I C 1.951 178.015 176.117 -0.089 0.000 1.053 168 I CA 1.688 62.923 61.300 -0.107 0.000 1.311 168 I CB -1.574 36.317 38.000 -0.181 0.000 1.030 168 I HN 0.228 nan 8.210 nan 0.000 0.398 169 N N 0.856 119.493 118.700 -0.104 0.000 2.111 169 N HA -0.272 4.466 4.740 -0.004 0.000 0.197 169 N C 1.797 177.278 175.510 -0.050 0.000 1.011 169 N CA 1.795 54.802 53.050 -0.072 0.000 0.880 169 N CB -0.456 37.989 38.487 -0.070 0.000 1.031 169 N HN 0.412 nan 8.380 nan 0.000 0.444 170 E N 0.858 121.028 120.200 -0.050 0.000 2.047 170 E HA -0.044 4.304 4.350 -0.004 0.000 0.191 170 E C 1.707 178.289 176.600 -0.029 0.000 0.987 170 E CA 1.196 57.575 56.400 -0.035 0.000 0.799 170 E CB 0.028 29.707 29.700 -0.035 0.000 0.752 170 E HN 0.260 nan 8.360 nan 0.000 0.449 171 K N -0.173 120.208 120.400 -0.032 0.000 1.991 171 K HA -0.190 4.128 4.320 -0.004 0.000 0.212 171 K C 2.202 178.791 176.600 -0.019 0.000 1.049 171 K CA 1.462 57.735 56.287 -0.023 0.000 0.932 171 K CB -0.510 31.977 32.500 -0.022 0.000 0.717 171 K HN 0.145 nan 8.250 nan 0.000 0.441 172 L N 1.122 122.331 121.223 -0.024 0.000 2.021 172 L HA -0.259 4.079 4.340 -0.004 0.000 0.215 172 L C 2.216 179.078 176.870 -0.014 0.000 1.074 172 L CA 2.197 57.027 54.840 -0.018 0.000 0.760 172 L CB -0.659 41.386 42.059 -0.023 0.000 0.889 172 L HN 0.216 nan 8.230 nan 0.000 0.433 173 A N -1.090 121.720 122.820 -0.018 0.000 1.908 173 A HA -0.246 4.072 4.320 -0.004 0.000 0.218 173 A C 2.190 179.768 177.584 -0.011 0.000 1.181 173 A CA 2.008 54.037 52.037 -0.014 0.000 0.627 173 A CB -0.638 18.352 19.000 -0.016 0.000 0.818 173 A HN 0.648 nan 8.150 nan 0.000 0.445 174 E N -0.230 119.963 120.200 -0.012 0.000 2.216 174 E HA 0.176 4.523 4.350 -0.004 0.000 0.192 174 E C 0.882 177.478 176.600 -0.007 0.000 0.988 174 E CA 0.186 56.580 56.400 -0.009 0.000 0.834 174 E CB -0.161 29.533 29.700 -0.010 0.000 0.772 174 E HN 0.561 nan 8.360 nan 0.000 0.479 175 A N 1.856 124.672 122.820 -0.007 0.000 2.505 175 A HA -0.025 4.293 4.320 -0.004 0.000 0.271 175 A C 0.447 178.029 177.584 -0.002 0.000 1.112 175 A CA 0.445 52.480 52.037 -0.004 0.000 0.781 175 A CB 0.081 19.079 19.000 -0.003 0.000 1.059 175 A HN 0.076 nan 8.150 nan 0.000 0.508 176 E N 1.185 121.384 120.200 -0.001 0.000 2.753 176 E HA 0.069 4.416 4.350 -0.004 0.000 0.218 176 E C -0.087 176.513 176.600 0.000 0.000 0.956 176 E CA 0.414 56.813 56.400 -0.001 0.000 1.244 176 E CB 0.448 30.147 29.700 -0.001 0.000 1.114 176 E HN 0.724 nan 8.360 nan 0.000 0.530 177 S N -0.406 115.295 115.700 0.001 0.000 2.568 177 S HA 0.358 4.825 4.470 -0.004 0.000 0.302 177 S C 0.810 175.412 174.600 0.003 0.000 1.082 177 S CA -0.624 57.577 58.200 0.002 0.000 1.009 177 S CB 2.802 66.003 63.200 0.001 0.000 1.069 177 S HN -0.003 nan 8.310 nan 0.000 0.500 178 E N 1.127 121.329 120.200 0.003 0.000 2.268 178 E HA -0.041 4.306 4.350 -0.004 0.000 0.195 178 E C 1.829 178.432 176.600 0.005 0.000 0.995 178 E CA 1.035 57.437 56.400 0.005 0.000 0.836 178 E CB -0.249 29.454 29.700 0.005 0.000 0.763 178 E HN 0.809 nan 8.360 nan 0.000 0.491 179 A N 1.038 123.860 122.820 0.004 0.000 1.903 179 A HA 0.278 4.596 4.320 -0.004 0.000 0.213 179 A C 1.456 179.043 177.584 0.005 0.000 1.185 179 A CA 0.698 52.738 52.037 0.005 0.000 0.628 179 A CB -0.342 18.660 19.000 0.004 0.000 0.830 179 A HN 0.315 nan 8.150 nan 0.000 0.446 183 E N 1.895 122.102 120.200 0.012 0.000 2.058 183 E HA -0.161 4.186 4.350 -0.004 0.000 0.194 183 E C 1.763 178.374 176.600 0.018 0.000 0.997 183 E CA 1.524 57.931 56.400 0.012 0.000 0.801 183 E CB 0.027 29.731 29.700 0.008 0.000 0.746 183 E HN 0.246 nan 8.360 nan 0.000 0.450 184 I N 0.929 121.510 120.570 0.018 0.000 2.142 184 I HA -0.276 3.892 4.170 -0.004 0.000 0.240 184 I C 2.464 178.605 176.117 0.040 0.000 1.078 184 I CA 1.311 62.626 61.300 0.024 0.000 1.343 184 I CB -0.365 37.644 38.000 0.014 0.000 1.046 184 I HN 0.146 nan 8.210 nan 0.000 0.405 185 E N 0.602 120.824 120.200 0.036 0.000 2.065 185 E HA -0.256 4.091 4.350 -0.004 0.000 0.201 185 E C 2.322 178.950 176.600 0.047 0.000 1.016 185 E CA 2.057 58.484 56.400 0.044 0.000 0.818 185 E CB -0.150 29.569 29.700 0.033 0.000 0.749 185 E HN 0.394 nan 8.360 nan 0.000 0.453 186 S N 0.617 116.337 115.700 0.034 0.000 2.353 186 S HA -0.189 4.279 4.470 -0.004 0.000 0.222 186 S C 2.072 176.692 174.600 0.033 0.000 1.035 186 S CA 1.201 59.417 58.200 0.027 0.000 1.025 186 S CB -0.309 62.901 63.200 0.017 0.000 0.902 186 S HN 0.200 nan 8.310 nan 0.000 0.440 187 I N 1.060 121.654 120.570 0.041 0.000 2.163 187 I HA -0.171 3.996 4.170 -0.004 0.000 0.243 187 I C 2.236 178.414 176.117 0.101 0.000 1.085 187 I CA 0.984 62.317 61.300 0.054 0.000 1.347 187 I CB -0.562 37.470 38.000 0.054 0.000 1.044 187 I HN 0.134 nan 8.210 nan 0.000 0.408 188 V N 0.917 120.920 119.914 0.150 0.000 2.343 188 V HA -0.258 3.860 4.120 -0.004 0.000 0.247 188 V C 2.411 178.607 176.094 0.169 0.000 1.051 188 V CA 1.815 64.285 62.300 0.282 0.000 1.036 188 V CB -0.632 31.352 31.823 0.268 0.000 0.654 188 V HN 0.401 nan 8.190 nan 0.000 0.451 189 K N 0.134 120.587 120.400 0.089 0.000 2.155 189 K HA 0.016 4.333 4.320 -0.004 0.000 0.203 189 K C 2.294 178.883 176.600 -0.019 0.000 1.052 189 K CA 1.183 57.495 56.287 0.041 0.000 0.948 189 K CB -0.324 32.199 32.500 0.039 0.000 0.728 189 K HN 0.451 nan 8.250 nan 0.000 0.448 190 A N 2.482 125.286 122.820 -0.027 0.000 1.908 190 A HA -0.192 4.125 4.320 -0.004 0.000 0.218 190 A C 2.006 179.485 177.584 -0.175 0.000 1.181 190 A CA 1.505 53.499 52.037 -0.071 0.000 0.627 190 A CB -0.197 18.774 19.000 -0.047 0.000 0.818 190 A HN 0.098 nan 8.150 nan 0.000 0.445 191 K N -0.529 119.722 120.400 -0.249 0.000 2.057 191 K HA -0.088 4.229 4.320 -0.004 0.000 0.206 191 K C 2.150 178.294 176.600 -0.760 0.000 1.050 191 K CA 1.043 56.957 56.287 -0.622 0.000 0.935 191 K CB -0.381 31.689 32.500 -0.717 0.000 0.715 191 K HN 0.502 nan 8.250 nan 0.000 0.439 192 Q N 1.034 120.623 119.800 -0.352 0.000 2.096 192 Q HA -0.159 4.179 4.340 -0.004 0.000 0.204 192 Q C 2.139 178.116 176.000 -0.038 0.000 0.982 192 Q CA 1.363 57.108 55.803 -0.097 0.000 0.850 192 Q CB -0.187 28.572 28.738 0.035 0.000 0.901 192 Q HN 0.332 nan 8.270 nan 0.000 0.422 193 K N 0.907 121.264 120.400 -0.071 0.000 2.057 193 K HA -0.184 4.134 4.320 -0.004 0.000 0.207 193 K C 1.958 178.535 176.600 -0.038 0.000 1.049 193 K CA 1.368 57.639 56.287 -0.026 0.000 0.931 193 K CB -0.038 32.444 32.500 -0.030 0.000 0.714 193 K HN 0.157 nan 8.250 nan 0.000 0.440 194 E N -0.488 119.620 120.200 -0.154 0.000 2.085 194 E HA -0.200 4.148 4.350 -0.004 0.000 0.194 194 E C 1.742 178.315 176.600 -0.045 0.000 0.994 194 E CA 1.225 57.526 56.400 -0.165 0.000 0.801 194 E CB -0.051 29.452 29.700 -0.328 0.000 0.743 194 E HN 0.263 nan 8.360 nan 0.000 0.453 195 F N 0.877 120.805 119.950 -0.037 0.000 2.163 195 F HA -0.094 4.430 4.527 -0.004 0.000 0.297 195 F C 2.643 178.469 175.800 0.044 0.000 1.094 195 F CA 1.319 59.305 58.000 -0.023 0.000 1.290 195 F CB -1.117 37.841 39.000 -0.070 0.000 1.017 195 F HN 0.011 nan 8.300 nan 0.000 0.483 196 T N -0.155 114.567 114.554 0.280 0.000 2.652 196 T HA -0.206 4.142 4.350 -0.004 0.000 0.267 196 T C 1.466 176.323 174.700 0.263 0.000 1.039 196 T CA 1.873 64.148 62.100 0.293 0.000 1.153 196 T CB -0.487 68.519 68.868 0.230 0.000 0.863 196 T HN 0.094 nan 8.240 nan 0.000 0.428 197 D N 1.074 121.577 120.400 0.172 0.000 2.133 197 D HA -0.107 4.531 4.640 -0.004 0.000 0.192 197 D C 2.174 178.555 176.300 0.136 0.000 1.001 197 D CA 1.029 55.110 54.000 0.135 0.000 0.844 197 D CB -0.415 40.432 40.800 0.078 0.000 0.944 197 D HN 0.252 nan 8.370 nan 0.000 0.447 198 N N -0.170 118.611 118.700 0.135 0.000 2.135 198 N HA -0.090 4.648 4.740 -0.004 0.000 0.186 198 N C 1.837 177.388 175.510 0.067 0.000 1.027 198 N CA 0.288 53.398 53.050 0.100 0.000 0.849 198 N CB -0.623 37.938 38.487 0.123 0.000 1.002 198 N HN 0.067 nan 8.380 nan 0.000 0.425 199 V N 0.578 120.540 119.914 0.080 0.000 2.913 199 V HA -0.097 4.020 4.120 -0.004 0.000 0.260 199 V C 1.940 178.049 176.094 0.024 0.000 1.098 199 V CA 1.269 63.547 62.300 -0.035 0.000 1.121 199 V CB -0.420 31.358 31.823 -0.075 0.000 0.714 199 V HN 0.211 nan 8.190 nan 0.000 0.487 200 S N -0.116 115.718 115.700 0.224 0.000 2.355 200 S HA -0.145 4.323 4.470 -0.004 0.000 0.222 200 S C 2.136 176.874 174.600 0.230 0.000 1.031 200 S CA 1.703 60.118 58.200 0.359 0.000 0.993 200 S CB -0.177 63.244 63.200 0.369 0.000 0.859 200 S HN 0.710 nan 8.310 nan 0.000 0.453 201 S N 1.858 117.636 115.700 0.131 0.000 2.382 201 S HA -0.033 4.434 4.470 -0.004 0.000 0.228 201 S C 2.202 176.813 174.600 0.017 0.000 1.027 201 S CA 0.933 59.175 58.200 0.071 0.000 0.991 201 S CB -0.465 62.760 63.200 0.042 0.000 0.823 201 S HN 0.592 nan 8.310 nan 0.000 0.469 202 A N 0.744 123.537 122.820 -0.044 0.000 1.972 202 A HA -0.012 4.306 4.320 -0.004 0.000 0.219 202 A C 1.808 179.258 177.584 -0.222 0.000 1.169 202 A CA 1.204 53.135 52.037 -0.177 0.000 0.635 202 A CB -0.732 18.106 19.000 -0.270 0.000 0.810 202 A HN 0.447 nan 8.150 nan 0.000 0.446 203 F N 0.040 119.964 119.950 -0.045 0.000 2.128 203 F HA -0.043 4.482 4.527 -0.004 0.000 0.295 203 F C 2.396 178.214 175.800 0.029 0.000 1.100 203 F CA 1.605 59.627 58.000 0.037 0.000 1.260 203 F CB -0.512 38.517 39.000 0.048 0.000 1.009 203 F HN 0.272 nan 8.300 nan 0.000 0.476 204 E N -0.304 120.024 120.200 0.213 0.000 2.130 204 E HA -0.222 4.125 4.350 -0.004 0.000 0.196 204 E C 1.559 178.182 176.600 0.037 0.000 0.998 204 E CA 1.210 57.682 56.400 0.119 0.000 0.806 204 E CB -0.156 29.604 29.700 0.100 0.000 0.738 204 E HN 0.406 nan 8.360 nan 0.000 0.459 205 Q N 0.061 119.846 119.800 -0.025 0.000 2.280 205 Q HA 0.019 4.357 4.340 -0.004 0.000 0.201 205 Q C -0.218 175.656 176.000 -0.210 0.000 0.890 205 Q CA 0.191 55.938 55.803 -0.092 0.000 0.947 205 Q CB 0.551 29.233 28.738 -0.093 0.000 1.081 205 Q HN 0.170 nan 8.270 nan 0.000 0.502 206 D N 0.961 121.203 120.400 -0.263 0.000 3.070 206 D HA -0.170 4.467 4.640 -0.004 0.000 0.220 206 D C -0.394 175.156 176.300 -1.250 0.000 1.176 206 D CA 1.090 54.670 54.000 -0.700 0.000 0.924 206 D CB -0.624 39.888 40.800 -0.480 0.000 1.124 206 D HN 0.309 nan 8.370 nan 0.000 0.411 207 D N -0.247 119.745 120.400 -0.679 0.000 2.545 207 D HA 0.039 4.676 4.640 -0.004 0.000 0.227 207 D C 1.042 177.067 176.300 -0.458 0.000 1.150 207 D CA -0.213 53.480 54.000 -0.512 0.000 1.046 207 D CB -0.589 40.040 40.800 -0.286 0.000 1.098 207 D HN 0.056 nan 8.370 nan 0.000 0.502 208 F N 0.766 120.588 119.950 -0.213 0.000 2.325 208 F HA 0.001 4.525 4.527 -0.004 0.000 0.299 208 F C 2.234 177.908 175.800 -0.209 0.000 1.090 208 F CA 0.251 58.094 58.000 -0.261 0.000 1.392 208 F CB -0.227 38.668 39.000 -0.176 0.000 1.053 208 F HN 0.245 nan 8.300 nan 0.000 0.521 209 E N 0.469 120.652 120.200 -0.028 0.000 2.150 209 E HA -0.187 4.161 4.350 -0.004 0.000 0.193 209 E C 2.104 178.646 176.600 -0.097 0.000 0.985 209 E CA 1.004 57.372 56.400 -0.053 0.000 0.814 209 E CB -0.218 29.451 29.700 -0.052 0.000 0.752 209 E HN 0.434 nan 8.360 nan 0.000 0.466 210 E N 0.783 120.903 120.200 -0.134 0.000 2.072 210 E HA -0.036 4.312 4.350 -0.004 0.000 0.190 210 E C 1.901 178.389 176.600 -0.188 0.000 0.982 210 E CA 1.229 57.540 56.400 -0.148 0.000 0.803 210 E CB -0.193 29.418 29.700 -0.149 0.000 0.755 210 E HN 0.148 nan 8.360 nan 0.000 0.453 211 A N 1.083 123.751 122.820 -0.254 0.000 1.902 211 A HA -0.233 4.085 4.320 -0.004 0.000 0.217 211 A C 2.177 179.614 177.584 -0.245 0.000 1.181 211 A CA 1.900 53.717 52.037 -0.366 0.000 0.623 211 A CB -0.607 17.979 19.000 -0.690 0.000 0.818 211 A HN 0.239 nan 8.150 nan 0.000 0.443 212 K N -0.327 119.975 120.400 -0.162 0.000 2.057 212 K HA -0.227 4.091 4.320 -0.004 0.000 0.207 212 K C 2.106 178.633 176.600 -0.123 0.000 1.049 212 K CA 1.763 57.984 56.287 -0.110 0.000 0.931 212 K CB -0.166 32.293 32.500 -0.068 0.000 0.714 212 K HN 0.664 nan 8.250 nan 0.000 0.440 213 E N 0.648 120.763 120.200 -0.140 0.000 2.038 213 E HA -0.204 4.143 4.350 -0.004 0.000 0.195 213 E C 1.945 178.401 176.600 -0.240 0.000 1.000 213 E CA 1.659 57.957 56.400 -0.170 0.000 0.803 213 E CB -0.116 29.490 29.700 -0.157 0.000 0.750 213 E HN 0.361 nan 8.360 nan 0.000 0.448 214 I N 0.727 121.151 120.570 -0.243 0.000 2.286 214 I HA -0.259 3.908 4.170 -0.004 0.000 0.248 214 I C 2.389 178.334 176.117 -0.287 0.000 1.115 214 I CA 0.795 61.902 61.300 -0.322 0.000 1.392 214 I CB -0.217 37.654 38.000 -0.214 0.000 1.065 214 I HN 0.198 nan 8.210 nan 0.000 0.418 215 L N 0.115 121.237 121.223 -0.168 0.000 2.156 215 L HA -0.135 4.202 4.340 -0.004 0.000 0.208 215 L C 2.528 179.360 176.870 -0.063 0.000 1.095 215 L CA 1.277 56.070 54.840 -0.078 0.000 0.770 215 L CB -0.673 41.370 42.059 -0.027 0.000 0.914 215 L HN 0.264 nan 8.230 nan 0.000 0.439 216 T N -1.329 113.170 114.554 -0.093 0.000 2.904 216 T HA -0.059 4.289 4.350 -0.004 0.000 0.267 216 T C 1.077 175.792 174.700 0.025 0.000 1.059 216 T CA 0.531 62.603 62.100 -0.046 0.000 1.137 216 T CB -0.001 68.840 68.868 -0.044 0.000 0.879 216 T HN 0.213 nan 8.240 nan 0.000 0.467 220 Y N 0.652 121.094 120.300 0.237 0.000 2.070 220 Y HA -0.166 4.382 4.550 -0.004 0.000 0.280 220 Y C 1.993 178.000 175.900 0.179 0.000 1.148 220 Y CA 2.511 60.741 58.100 0.217 0.000 1.125 220 Y CB -0.504 38.152 38.460 0.326 0.000 0.975 220 Y HN 0.018 nan 8.280 nan 0.000 0.492 221 F N -0.485 119.677 119.950 0.353 0.000 2.192 221 F HA -0.288 4.237 4.527 -0.004 0.000 0.301 221 F C 2.560 178.459 175.800 0.165 0.000 1.079 221 F CA 1.676 59.826 58.000 0.251 0.000 1.303 221 F CB -0.990 38.195 39.000 0.309 0.000 1.024 221 F HN -0.075 nan 8.300 nan 0.000 0.494 222 S N 0.031 115.919 115.700 0.313 0.000 2.353 222 S HA -0.241 4.227 4.470 -0.004 0.000 0.222 222 S C 1.739 176.409 174.600 0.116 0.000 1.035 222 S CA 1.796 60.104 58.200 0.179 0.000 1.025 222 S CB -0.653 62.626 63.200 0.130 0.000 0.902 222 S HN 0.505 nan 8.310 nan 0.000 0.440 223 N N 1.180 119.936 118.700 0.093 0.000 2.043 223 N HA -0.085 4.652 4.740 -0.004 0.000 0.193 223 N C 1.710 177.247 175.510 0.045 0.000 1.037 223 N CA 1.616 54.696 53.050 0.050 0.000 0.851 223 N CB -0.411 38.095 38.487 0.031 0.000 1.027 223 N HN 0.324 nan 8.380 nan 0.000 0.422 224 I N 1.397 121.991 120.570 0.041 0.000 2.151 224 I HA -0.298 3.870 4.170 -0.004 0.000 0.243 224 I C 2.185 178.326 176.117 0.040 0.000 1.080 224 I CA 1.413 62.717 61.300 0.008 0.000 1.339 224 I CB -0.420 37.538 38.000 -0.070 0.000 1.039 224 I HN 0.244 nan 8.210 nan 0.000 0.409 225 E N 0.380 120.631 120.200 0.084 0.000 2.085 225 E HA -0.295 4.053 4.350 -0.004 0.000 0.194 225 E C 2.060 178.692 176.600 0.053 0.000 0.994 225 E CA 1.517 57.967 56.400 0.083 0.000 0.801 225 E CB -0.075 29.690 29.700 0.109 0.000 0.743 225 E HN 0.380 nan 8.360 nan 0.000 0.453 226 E N 0.920 121.148 120.200 0.047 0.000 2.152 226 E HA -0.108 4.239 4.350 -0.004 0.000 0.192 226 E C 1.627 178.241 176.600 0.023 0.000 0.983 226 E CA 1.002 57.421 56.400 0.031 0.000 0.818 226 E CB 0.171 29.888 29.700 0.028 0.000 0.758 226 E HN 0.069 nan 8.360 nan 0.000 0.467 227 K N -0.211 120.201 120.400 0.021 0.000 2.148 227 K HA -0.054 4.264 4.320 -0.004 0.000 0.204 227 K C 2.079 178.686 176.600 0.012 0.000 1.050 227 K CA 1.103 57.398 56.287 0.012 0.000 0.942 227 K CB -0.078 32.426 32.500 0.006 0.000 0.724 227 K HN 0.202 nan 8.250 nan 0.000 0.446 228 I N 1.344 121.924 120.570 0.017 0.000 2.133 228 I HA -0.284 3.883 4.170 -0.004 0.000 0.238 228 I C 2.256 178.383 176.117 0.017 0.000 1.074 228 I CA 1.410 62.720 61.300 0.018 0.000 1.342 228 I CB -0.176 37.840 38.000 0.026 0.000 1.053 228 I HN 0.047 nan 8.210 nan 0.000 0.404 229 K N 0.555 120.968 120.400 0.021 0.000 2.103 229 K HA -0.161 4.157 4.320 -0.004 0.000 0.207 229 K C 2.106 178.715 176.600 0.014 0.000 1.048 229 K CA 1.315 57.613 56.287 0.018 0.000 0.930 229 K CB -0.182 32.331 32.500 0.020 0.000 0.716 229 K HN 0.296 nan 8.250 nan 0.000 0.444 230 L N 0.582 121.812 121.223 0.013 0.000 2.056 230 L HA -0.188 4.150 4.340 -0.004 0.000 0.207 230 L C 2.480 179.354 176.870 0.008 0.000 1.078 230 L CA 1.252 56.098 54.840 0.010 0.000 0.749 230 L CB -0.275 41.790 42.059 0.009 0.000 0.901 230 L HN 0.134 nan 8.230 nan 0.000 0.433 231 K N 0.339 120.743 120.400 0.008 0.000 2.147 231 K HA -0.161 4.157 4.320 -0.004 0.000 0.205 231 K C 1.912 178.516 176.600 0.007 0.000 1.049 231 K CA 1.136 57.427 56.287 0.006 0.000 0.936 231 K CB 0.150 32.654 32.500 0.005 0.000 0.722 231 K HN 0.163 nan 8.250 nan 0.000 0.446 232 K N 0.365 120.770 120.400 0.009 0.000 2.486 232 K HA -0.002 4.316 4.320 -0.004 0.000 0.194 232 K C 1.687 178.292 176.600 0.008 0.000 1.033 232 K CA 0.341 56.634 56.287 0.009 0.000 1.004 232 K CB 0.072 32.579 32.500 0.011 0.000 0.798 232 K HN 0.180 nan 8.250 nan 0.000 0.495 233 I N 1.692 122.266 120.570 0.008 0.000 2.127 233 I HA -0.203 3.964 4.170 -0.004 0.000 0.241 233 I C -0.861 175.260 176.117 0.006 0.000 1.075 233 I CA 0.638 61.942 61.300 0.007 0.000 1.334 233 I CB -1.393 36.611 38.000 0.007 0.000 1.040 233 I HN 0.165 nan 8.210 nan 0.000 0.405 234 P HA 0.000 nan 4.420 nan 0.000 0.216 234 P CA 0.000 63.103 63.100 0.005 0.000 0.800 234 P CB 0.000 31.702 31.700 0.004 0.000 0.726