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 2jg8_1_B DATA FIRST_RESID 91 DATA SEQUENCE ATQKIAFSAT RTINVPLRRD QTIRFDHVIT NMNNNYEPRS GKFTCKVPGL DATA SEQUENCE YYFTYHASSR GNLcVNLMRG RERAQKVVTF cDYAYNTFQV TTGGMVLKLE DATA SEQUENCE QGENVFLQAT DKNSLLGMEG ANSIFSGFLL FPDM 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 91 A HA 0.000 nan 4.320 nan 0.000 0.244 91 A C 0.000 177.588 177.584 0.007 0.000 1.274 91 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 91 A CB 0.000 19.004 19.000 0.007 0.000 0.831 92 T N -0.214 114.348 114.554 0.014 0.000 3.388 92 T HA 0.160 4.505 4.350 -0.008 0.000 0.254 92 T C 0.607 175.323 174.700 0.028 0.000 1.002 92 T CA 0.619 62.732 62.100 0.021 0.000 1.164 92 T CB 0.016 68.898 68.868 0.024 0.000 1.184 92 T HN 0.353 nan 8.240 nan 0.000 0.399 93 Q N 2.271 122.091 119.800 0.033 0.000 2.336 93 Q HA 0.137 4.472 4.340 -0.008 0.000 0.231 93 Q C -0.453 175.578 176.000 0.052 0.000 0.900 93 Q CA 0.176 56.010 55.803 0.051 0.000 0.966 93 Q CB -0.475 28.297 28.738 0.057 0.000 1.219 93 Q HN 0.330 nan 8.270 nan 0.000 0.412 94 K N 1.670 122.096 120.400 0.045 0.000 1.895 94 K HA -0.036 4.279 4.320 -0.008 0.000 0.229 94 K C -0.397 176.255 176.600 0.086 0.000 1.161 94 K CA 0.653 56.964 56.287 0.041 0.000 1.288 94 K CB -0.543 31.975 32.500 0.029 0.000 0.962 94 K HN 0.334 nan 8.250 nan 0.000 0.326 95 I N 1.846 122.484 120.570 0.113 0.000 2.411 95 I HA 0.395 4.560 4.170 -0.008 0.000 0.284 95 I C -0.379 175.868 176.117 0.215 0.000 1.012 95 I CA -0.615 60.816 61.300 0.218 0.000 1.119 95 I CB 1.737 39.944 38.000 0.346 0.000 1.261 95 I HN 0.391 nan 8.210 nan 0.000 0.448 96 A N 6.647 129.596 122.820 0.214 0.000 2.540 96 A HA 0.833 5.148 4.320 -0.008 0.000 0.297 96 A C -1.318 176.376 177.584 0.183 0.000 1.056 96 A CA -0.460 51.661 52.037 0.140 0.000 0.700 96 A CB 1.326 20.343 19.000 0.028 0.000 1.280 96 A HN 0.658 nan 8.150 nan 0.000 0.398 97 F N -0.107 119.816 119.950 -0.045 0.000 2.588 97 F HA 0.910 5.434 4.527 -0.006 0.000 0.310 97 F C -0.485 175.180 175.800 -0.225 0.000 1.082 97 F CA -0.794 57.137 58.000 -0.115 0.000 0.929 97 F CB 1.982 40.911 39.000 -0.117 0.000 1.254 97 F HN 0.366 nan 8.300 nan 0.000 0.455 98 S N 1.814 117.431 115.700 -0.139 0.000 2.619 98 S HA 0.863 5.329 4.470 -0.008 0.000 0.280 98 S C -1.234 173.348 174.600 -0.030 0.000 1.150 98 S CA -0.515 57.571 58.200 -0.190 0.000 0.978 98 S CB 1.521 64.651 63.200 -0.116 0.000 1.041 98 S HN 1.136 nan 8.310 nan 0.000 0.485 99 A N 2.448 125.260 122.820 -0.014 0.000 2.427 99 A HA 0.819 5.134 4.320 -0.008 0.000 0.298 99 A C -0.051 177.732 177.584 0.331 0.000 1.036 99 A CA -0.798 51.327 52.037 0.148 0.000 0.701 99 A CB 1.067 20.128 19.000 0.101 0.000 1.250 99 A HN 0.707 nan 8.150 nan 0.000 0.412 100 T N -0.496 114.314 114.554 0.426 0.000 2.927 100 T HA 0.677 5.022 4.350 -0.008 0.000 0.281 100 T C 0.077 175.065 174.700 0.479 0.000 0.998 100 T CA -0.711 61.673 62.100 0.474 0.000 1.019 100 T CB 1.182 70.250 68.868 0.333 0.000 1.061 100 T HN 0.780 nan 8.240 nan 0.000 0.518 101 R N 0.671 121.381 120.500 0.350 0.000 2.255 101 R HA 0.442 4.777 4.340 -0.008 0.000 0.326 101 R C 0.776 177.115 176.300 0.065 0.000 0.986 101 R CA -0.305 55.844 56.100 0.083 0.000 0.847 101 R CB 0.732 30.883 30.300 -0.248 0.000 1.111 101 R HN 0.979 nan 8.270 nan 0.000 0.452 102 T N 1.724 116.311 114.554 0.055 0.000 3.044 102 T HA 0.261 4.607 4.350 -0.008 0.000 0.260 102 T C 0.581 175.286 174.700 0.009 0.000 1.019 102 T CA -0.318 61.800 62.100 0.029 0.000 0.921 102 T CB 0.206 69.090 68.868 0.027 0.000 1.053 102 T HN 0.285 nan 8.240 nan 0.000 0.533 103 I N 3.382 123.947 120.570 -0.008 0.000 2.352 103 I HA 0.361 4.526 4.170 -0.008 0.000 0.290 103 I C 0.159 176.258 176.117 -0.030 0.000 1.036 103 I CA -0.859 60.429 61.300 -0.019 0.000 1.336 103 I CB 0.380 38.362 38.000 -0.031 0.000 1.407 103 I HN 0.104 nan 8.210 nan 0.000 0.497 104 N N 4.598 123.286 118.700 -0.020 0.000 2.378 104 N HA 0.116 4.851 4.740 -0.008 0.000 0.243 104 N C -0.376 175.119 175.510 -0.026 0.000 1.137 104 N CA 0.092 53.129 53.050 -0.021 0.000 0.862 104 N CB 0.362 38.843 38.487 -0.010 0.000 1.116 104 N HN 0.304 nan 8.380 nan 0.000 0.499 105 V N 1.917 121.812 119.914 -0.032 0.000 2.407 105 V HA 0.332 4.447 4.120 -0.008 0.000 0.278 105 V C -1.858 174.212 176.094 -0.041 0.000 1.037 105 V CA -1.700 60.581 62.300 -0.032 0.000 0.900 105 V CB 1.297 33.102 31.823 -0.030 0.000 0.983 105 V HN 0.118 nan 8.190 nan 0.000 0.459 106 P HA 0.173 nan 4.420 nan 0.000 0.265 106 P C -0.482 176.793 177.300 -0.042 0.000 1.193 106 P CA -0.031 63.044 63.100 -0.041 0.000 0.765 106 P CB 0.376 32.054 31.700 -0.037 0.000 0.823 107 L N 1.849 123.045 121.223 -0.046 0.000 2.395 107 L HA 0.602 4.937 4.340 -0.008 0.000 0.269 107 L C 1.342 178.192 176.870 -0.034 0.000 1.133 107 L CA -0.294 54.519 54.840 -0.044 0.000 0.812 107 L CB 0.358 42.387 42.059 -0.050 0.000 1.125 107 L HN 0.380 nan 8.230 nan 0.000 0.452 108 R N 2.165 122.648 120.500 -0.029 0.000 2.720 108 R HA 0.527 4.862 4.340 -0.008 0.000 0.272 108 R C -0.133 176.157 176.300 -0.016 0.000 0.991 108 R CA -0.818 55.269 56.100 -0.022 0.000 1.010 108 R CB 0.558 30.846 30.300 -0.021 0.000 1.141 108 R HN 0.691 nan 8.270 nan 0.000 0.494 109 R N 0.928 121.421 120.500 -0.011 0.000 2.585 109 R HA 0.044 4.380 4.340 -0.008 0.000 0.275 109 R C -0.506 175.794 176.300 -0.000 0.000 1.018 109 R CA 1.338 57.435 56.100 -0.005 0.000 1.072 109 R CB 0.231 30.529 30.300 -0.003 0.000 0.953 109 R HN 0.972 nan 8.270 nan 0.000 0.419 110 D N 0.061 120.467 120.400 0.009 0.000 2.911 110 D HA -0.226 4.409 4.640 -0.008 0.000 0.199 110 D C -0.319 175.996 176.300 0.025 0.000 1.041 110 D CA 1.129 55.142 54.000 0.022 0.000 1.013 110 D CB -0.721 40.089 40.800 0.016 0.000 1.093 110 D HN 0.667 nan 8.370 nan 0.000 0.431 111 Q N 0.702 120.507 119.800 0.007 0.000 2.314 111 Q HA 0.271 4.606 4.340 -0.008 0.000 0.258 111 Q C -0.454 175.552 176.000 0.010 0.000 0.954 111 Q CA 0.246 56.045 55.803 -0.007 0.000 0.890 111 Q CB 0.664 29.387 28.738 -0.024 0.000 1.210 111 Q HN 0.026 nan 8.270 nan 0.000 0.410 112 T N 5.166 119.709 114.554 -0.017 0.000 2.853 112 T HA 0.184 4.529 4.350 -0.008 0.000 0.298 112 T C 0.245 174.942 174.700 -0.004 0.000 0.978 112 T CA -0.002 62.093 62.100 -0.008 0.000 1.152 112 T CB -0.013 68.738 68.868 -0.196 0.000 0.914 112 T HN 0.446 nan 8.240 nan 0.000 0.539 113 I N 3.976 124.571 120.570 0.042 0.000 2.379 113 I HA 0.219 4.384 4.170 -0.008 0.000 0.290 113 I C 0.977 177.091 176.117 -0.005 0.000 1.063 113 I CA -0.268 61.005 61.300 -0.045 0.000 1.351 113 I CB 0.319 38.268 38.000 -0.084 0.000 1.410 113 I HN 0.376 nan 8.210 nan 0.000 0.505 114 R N 6.387 126.829 120.500 -0.097 0.000 2.308 114 R HA 0.378 4.713 4.340 -0.008 0.000 0.305 114 R C -1.411 174.830 176.300 -0.098 0.000 1.053 114 R CA -0.417 55.699 56.100 0.026 0.000 0.957 114 R CB 0.619 30.922 30.300 0.004 0.000 1.022 114 R HN 0.353 nan 8.270 nan 0.000 0.461 115 F N 4.627 124.763 119.950 0.310 0.000 2.311 115 F HA 0.159 4.681 4.527 -0.007 0.000 0.371 115 F C 0.941 176.952 175.800 0.352 0.000 1.083 115 F CA -0.808 57.395 58.000 0.339 0.000 1.113 115 F CB 1.390 40.647 39.000 0.427 0.000 1.349 115 F HN 0.626 nan 8.300 nan 0.000 0.470 116 D N 0.172 120.774 120.400 0.336 0.000 2.289 116 D HA -0.130 4.505 4.640 -0.008 0.000 0.207 116 D C 0.378 176.857 176.300 0.297 0.000 0.966 116 D CA 0.656 54.815 54.000 0.265 0.000 0.868 116 D CB -0.038 40.858 40.800 0.160 0.000 0.943 116 D HN 0.425 nan 8.370 nan 0.000 0.514 117 H N 1.711 120.918 119.070 0.230 0.000 2.661 117 H HA 0.306 4.857 4.556 -0.009 0.000 0.290 117 H C -0.668 174.782 175.328 0.205 0.000 1.082 117 H CA -0.624 55.535 56.048 0.185 0.000 1.234 117 H CB 1.414 31.263 29.762 0.145 0.000 1.387 117 H HN -0.099 nan 8.280 nan 0.000 0.476 118 V N 6.637 126.479 119.914 -0.120 0.000 2.508 118 V HA 0.112 4.228 4.120 -0.008 0.000 0.281 118 V C 0.714 176.667 176.094 -0.235 0.000 1.041 118 V CA 0.111 62.377 62.300 -0.056 0.000 1.016 118 V CB 0.315 32.193 31.823 0.092 0.000 0.984 118 V HN 0.821 nan 8.190 nan 0.000 0.478 119 I N 4.157 124.689 120.570 -0.062 0.000 2.494 119 I HA 0.112 4.277 4.170 -0.008 0.000 0.250 119 I C 0.814 176.930 176.117 -0.002 0.000 1.112 119 I CA 0.749 62.039 61.300 -0.017 0.000 1.438 119 I CB 0.117 38.157 38.000 0.067 0.000 1.111 119 I HN 0.707 nan 8.210 nan 0.000 0.431 120 T N 0.607 115.172 114.554 0.018 0.000 2.912 120 T HA 0.332 4.677 4.350 -0.008 0.000 0.299 120 T C -0.586 174.175 174.700 0.101 0.000 1.052 120 T CA -0.408 61.714 62.100 0.037 0.000 0.996 120 T CB 2.053 70.925 68.868 0.006 0.000 1.070 120 T HN -0.022 nan 8.240 nan 0.000 0.465 121 N N 2.200 120.974 118.700 0.124 0.000 2.635 121 N HA 0.172 4.907 4.740 -0.008 0.000 0.252 121 N C -0.917 174.692 175.510 0.165 0.000 1.589 121 N CA -0.251 52.919 53.050 0.200 0.000 0.828 121 N CB 0.120 38.731 38.487 0.207 0.000 1.403 121 N HN 0.602 nan 8.380 nan 0.000 0.518 122 M N 0.970 120.658 119.600 0.147 0.000 2.246 122 M HA 0.111 4.586 4.480 -0.008 0.000 0.350 122 M C 1.126 177.518 176.300 0.153 0.000 1.406 122 M CA 0.547 55.919 55.300 0.120 0.000 1.089 122 M CB 0.193 32.845 32.600 0.087 0.000 1.782 122 M HN 0.439 nan 8.290 nan 0.000 0.457 123 N N 1.900 120.671 118.700 0.118 0.000 2.984 123 N HA -0.218 4.517 4.740 -0.008 0.000 0.227 123 N C -0.121 175.453 175.510 0.107 0.000 0.903 123 N CA 0.844 53.963 53.050 0.116 0.000 0.995 123 N CB -0.511 38.067 38.487 0.150 0.000 1.065 123 N HN 0.945 nan 8.380 nan 0.000 0.585 124 N N 0.685 119.458 118.700 0.121 0.000 2.705 124 N HA -0.178 4.557 4.740 -0.008 0.000 0.255 124 N C -0.350 175.190 175.510 0.051 0.000 1.008 124 N CA 1.348 54.454 53.050 0.092 0.000 0.742 124 N CB -1.069 37.448 38.487 0.050 0.000 0.906 124 N HN 0.439 nan 8.380 nan 0.000 0.541 125 N N -0.608 118.150 118.700 0.097 0.000 2.236 125 N HA 0.032 4.767 4.740 -0.008 0.000 0.196 125 N C -0.551 174.879 175.510 -0.134 0.000 1.114 125 N CA 0.063 53.070 53.050 -0.071 0.000 0.859 125 N CB 0.133 38.582 38.487 -0.064 0.000 0.982 125 N HN 0.532 nan 8.380 nan 0.000 0.493 126 Y N 1.449 121.686 120.300 -0.104 0.000 2.342 126 Y HA 0.375 4.921 4.550 -0.007 0.000 0.334 126 Y C -0.443 175.382 175.900 -0.124 0.000 1.067 126 Y CA -1.053 56.905 58.100 -0.237 0.000 1.128 126 Y CB 1.121 39.264 38.460 -0.528 0.000 1.200 126 Y HN -0.194 nan 8.280 nan 0.000 0.464 127 E N 8.241 127.892 120.200 -0.914 0.000 2.102 127 E HA 0.403 4.748 4.350 -0.008 0.000 0.263 127 E C -2.447 173.693 176.600 -0.767 0.000 0.894 127 E CA -2.954 53.080 56.400 -0.611 0.000 0.746 127 E CB 1.497 30.972 29.700 -0.374 0.000 1.129 127 E HN 0.400 nan 8.360 nan 0.000 0.416 128 P HA -0.088 nan 4.420 nan 0.000 0.219 128 P C 0.651 177.937 177.300 -0.023 0.000 1.150 128 P CA 0.925 64.011 63.100 -0.024 0.000 0.814 128 P CB 0.248 32.033 31.700 0.141 0.000 0.787 129 R N 0.095 120.551 120.500 -0.073 0.000 2.139 129 R HA -0.111 4.224 4.340 -0.008 0.000 0.243 129 R C 2.171 178.423 176.300 -0.081 0.000 1.145 129 R CA 2.064 58.126 56.100 -0.063 0.000 0.976 129 R CB -0.847 29.412 30.300 -0.070 0.000 0.866 129 R HN 0.382 nan 8.270 nan 0.000 0.449 130 S N -2.506 113.114 115.700 -0.132 0.000 2.564 130 S HA 0.244 4.709 4.470 -0.008 0.000 0.231 130 S C 1.441 175.993 174.600 -0.079 0.000 1.067 130 S CA 0.254 58.373 58.200 -0.135 0.000 0.908 130 S CB 1.235 64.319 63.200 -0.193 0.000 0.809 130 S HN 0.435 nan 8.310 nan 0.000 0.491 131 G N 1.342 110.100 108.800 -0.070 0.000 2.159 131 G HA2 -0.198 3.758 3.960 -0.008 0.000 0.227 131 G HA3 -0.198 3.758 3.960 -0.008 0.000 0.227 131 G C -0.197 174.887 174.900 0.306 0.000 0.986 131 G CA 0.013 45.255 45.100 0.237 0.000 0.651 131 G HN 0.577 nan 8.290 nan 0.000 0.523 132 K N -0.243 120.139 120.400 -0.030 0.000 2.130 132 K HA 0.628 4.943 4.320 -0.008 0.000 0.268 132 K C -0.569 176.060 176.600 0.050 0.000 0.983 132 K CA -0.888 55.467 56.287 0.114 0.000 0.893 132 K CB 1.509 33.958 32.500 -0.084 0.000 1.066 132 K HN 0.122 nan 8.250 nan 0.000 0.450 133 F N 1.225 121.243 119.950 0.113 0.000 2.385 133 F HA 0.288 4.811 4.527 -0.007 0.000 0.336 133 F C -0.505 175.292 175.800 -0.004 0.000 1.100 133 F CA 0.013 57.998 58.000 -0.025 0.000 1.116 133 F CB 1.387 40.400 39.000 0.021 0.000 1.166 133 F HN 0.303 nan 8.300 nan 0.000 0.511 134 T N 5.721 119.739 114.554 -0.895 0.000 2.881 134 T HA 0.190 4.535 4.350 -0.008 0.000 0.291 134 T C -1.107 173.050 174.700 -0.906 0.000 0.990 134 T CA -0.486 61.237 62.100 -0.629 0.000 0.976 134 T CB 0.694 69.361 68.868 -0.334 0.000 0.970 134 T HN 0.858 nan 8.240 nan 0.000 0.438 135 C N 4.752 123.720 119.300 -0.553 0.000 2.629 135 C HA 0.316 4.772 4.460 -0.008 0.000 0.410 135 C C 1.623 176.533 174.990 -0.132 0.000 1.339 135 C CA 0.099 58.938 59.018 -0.299 0.000 1.810 135 C CB -0.795 26.933 27.740 -0.019 0.000 2.549 135 C HN 1.001 nan 8.230 nan 0.000 0.589 136 K N 3.053 123.428 120.400 -0.042 0.000 2.172 136 K HA 0.172 4.487 4.320 -0.008 0.000 0.203 136 K C 0.056 176.717 176.600 0.101 0.000 1.040 136 K CA 0.720 57.020 56.287 0.022 0.000 0.974 136 K CB 0.261 32.780 32.500 0.033 0.000 0.857 136 K HN 0.585 nan 8.250 nan 0.000 0.464 137 V N 5.194 125.225 119.914 0.195 0.000 2.350 137 V HA 0.188 4.304 4.120 -0.008 0.000 0.276 137 V C -2.333 173.942 176.094 0.302 0.000 1.028 137 V CA -1.991 60.438 62.300 0.216 0.000 0.860 137 V CB 1.096 33.047 31.823 0.213 0.000 0.990 137 V HN 0.197 nan 8.190 nan 0.000 0.453 138 P HA 0.447 nan 4.420 nan 0.000 0.268 138 P C 0.176 177.633 177.300 0.261 0.000 1.205 138 P CA 0.601 63.847 63.100 0.245 0.000 0.771 138 P CB 1.467 33.261 31.700 0.155 0.000 0.858 139 G N 1.306 110.298 108.800 0.320 0.000 2.345 139 G HA2 0.204 4.159 3.960 -0.008 0.000 0.285 139 G HA3 0.204 4.159 3.960 -0.008 0.000 0.285 139 G C -1.790 173.260 174.900 0.251 0.000 1.297 139 G CA -0.912 44.316 45.100 0.213 0.000 0.875 139 G HN 0.433 nan 8.290 nan 0.000 0.506 140 L N 0.651 121.938 121.223 0.107 0.000 2.290 140 L HA 0.606 4.941 4.340 -0.008 0.000 0.284 140 L C -0.695 176.070 176.870 -0.175 0.000 1.078 140 L CA -0.515 54.387 54.840 0.104 0.000 0.815 140 L CB 0.729 42.898 42.059 0.184 0.000 1.162 140 L HN 0.502 nan 8.230 nan 0.000 0.435 141 Y N 1.922 122.179 120.300 -0.071 0.000 2.562 141 Y HA 0.422 4.968 4.550 -0.008 0.000 0.343 141 Y C -0.657 174.974 175.900 -0.449 0.000 1.025 141 Y CA -0.706 57.169 58.100 -0.375 0.000 1.082 141 Y CB 1.803 39.940 38.460 -0.538 0.000 1.264 141 Y HN 0.326 nan 8.280 nan 0.000 0.478 142 Y N 2.268 122.032 120.300 -0.892 0.000 2.364 142 Y HA 0.645 5.191 4.550 -0.006 0.000 0.340 142 Y C -1.956 173.322 175.900 -1.037 0.000 0.975 142 Y CA -1.988 55.614 58.100 -0.830 0.000 1.089 142 Y CB 0.678 38.568 38.460 -0.949 0.000 1.192 142 Y HN 0.461 nan 8.280 nan 0.000 0.454 143 F N 3.509 122.961 119.950 -0.830 0.000 2.495 143 F HA 0.651 5.173 4.527 -0.007 0.000 0.327 143 F C 0.195 175.516 175.800 -0.800 0.000 1.103 143 F CA -0.619 56.993 58.000 -0.647 0.000 0.949 143 F CB 2.400 41.283 39.000 -0.195 0.000 1.142 143 F HN 0.462 nan 8.300 nan 0.000 0.457 144 T N 2.597 116.931 114.554 -0.365 0.000 2.889 144 T HA 0.630 4.975 4.350 -0.008 0.000 0.315 144 T C -1.860 172.815 174.700 -0.041 0.000 1.291 144 T CA -0.532 61.377 62.100 -0.318 0.000 1.028 144 T CB 1.120 69.720 68.868 -0.446 0.000 1.235 144 T HN 0.569 nan 8.240 nan 0.000 0.491 145 Y N 0.979 121.103 120.300 -0.294 0.000 2.588 145 Y HA 0.815 5.362 4.550 -0.006 0.000 0.343 145 Y C -1.240 174.377 175.900 -0.473 0.000 1.065 145 Y CA -1.127 56.840 58.100 -0.222 0.000 1.038 145 Y CB 1.495 39.894 38.460 -0.102 0.000 1.297 145 Y HN 0.655 nan 8.280 nan 0.000 0.467 146 H N 1.747 120.853 119.070 0.061 0.000 2.689 146 H HA 0.779 5.330 4.556 -0.008 0.000 0.346 146 H C -1.324 174.140 175.328 0.226 0.000 1.037 146 H CA -0.719 55.325 56.048 -0.007 0.000 1.234 146 H CB 1.976 31.736 29.762 -0.003 0.000 1.572 146 H HN 1.000 nan 8.280 nan 0.000 0.524 147 A N 2.702 125.719 122.820 0.329 0.000 2.356 147 A HA 0.535 4.851 4.320 -0.008 0.000 0.310 147 A C -0.272 177.442 177.584 0.217 0.000 1.075 147 A CA -0.676 51.561 52.037 0.333 0.000 0.746 147 A CB 1.250 20.488 19.000 0.398 0.000 1.221 147 A HN 0.569 nan 8.150 nan 0.000 0.443 148 S N 0.810 116.619 115.700 0.181 0.000 2.586 148 S HA 0.743 5.208 4.470 -0.008 0.000 0.274 148 S C 0.287 174.943 174.600 0.094 0.000 1.281 148 S CA -0.113 58.172 58.200 0.142 0.000 1.035 148 S CB 1.180 64.469 63.200 0.149 0.000 0.962 148 S HN 1.375 nan 8.310 nan 0.000 0.512 149 S N 1.000 116.729 115.700 0.049 0.000 2.565 149 S HA 0.532 4.997 4.470 -0.008 0.000 0.269 149 S C -0.608 173.886 174.600 -0.177 0.000 1.153 149 S CA -0.835 57.343 58.200 -0.037 0.000 0.835 149 S CB 1.437 64.643 63.200 0.010 0.000 1.122 149 S HN 0.712 nan 8.310 nan 0.000 0.462 150 R N 1.158 121.484 120.500 -0.290 0.000 2.596 150 R HA 0.418 4.754 4.340 -0.008 0.000 0.369 150 R C 0.432 176.561 176.300 -0.285 0.000 1.042 150 R CA 0.476 56.276 56.100 -0.500 0.000 1.120 150 R CB 0.233 30.058 30.300 -0.791 0.000 1.353 150 R HN 0.878 nan 8.270 nan 0.000 0.564 151 G N -0.152 108.546 108.800 -0.170 0.000 2.578 151 G HA2 0.112 4.067 3.960 -0.008 0.000 0.302 151 G HA3 0.112 4.067 3.960 -0.008 0.000 0.302 151 G C -1.542 173.299 174.900 -0.097 0.000 1.243 151 G CA -0.800 44.221 45.100 -0.132 0.000 0.843 151 G HN 0.109 nan 8.290 nan 0.000 0.486 152 N N 0.344 118.942 118.700 -0.169 0.000 2.475 152 N HA 0.443 5.178 4.740 -0.008 0.000 0.267 152 N C -0.944 174.500 175.510 -0.109 0.000 1.169 152 N CA 0.022 52.909 53.050 -0.271 0.000 0.947 152 N CB 1.662 39.705 38.487 -0.740 0.000 1.061 152 N HN 0.411 nan 8.380 nan 0.000 0.466 153 L N 3.010 124.266 121.223 0.055 0.000 2.409 153 L HA 0.489 4.824 4.340 -0.008 0.000 0.272 153 L C -1.358 175.632 176.870 0.201 0.000 0.980 153 L CA -0.547 54.355 54.840 0.104 0.000 0.826 153 L CB 1.216 43.342 42.059 0.111 0.000 1.268 153 L HN 0.538 nan 8.230 nan 0.000 0.407 154 c N 3.886 122.578 118.600 0.154 0.000 2.441 154 c HA 0.830 5.396 4.570 -0.008 0.000 0.318 154 c C -0.374 173.775 174.090 0.098 0.000 1.222 154 c CA -0.960 55.468 56.329 0.164 0.000 1.474 154 c CB 1.551 44.156 42.510 0.159 0.000 2.125 154 c HN 0.656 nan 8.230 nan 0.000 0.479 155 V N 4.458 124.437 119.914 0.109 0.000 2.709 155 V HA 0.568 4.683 4.120 -0.008 0.000 0.308 155 V C -1.202 174.902 176.094 0.017 0.000 1.062 155 V CA -0.357 61.958 62.300 0.024 0.000 0.901 155 V CB 2.047 33.818 31.823 -0.086 0.000 1.003 155 V HN 0.917 nan 8.190 nan 0.000 0.425 156 N N 4.677 123.351 118.700 -0.044 0.000 2.426 156 N HA 0.395 5.130 4.740 -0.008 0.000 0.275 156 N C -0.739 174.687 175.510 -0.141 0.000 1.019 156 N CA -0.301 52.697 53.050 -0.087 0.000 0.941 156 N CB 1.758 40.193 38.487 -0.087 0.000 1.123 156 N HN 0.594 nan 8.380 nan 0.000 0.486 157 L N 3.673 124.813 121.223 -0.138 0.000 2.278 157 L HA 0.370 4.705 4.340 -0.008 0.000 0.287 157 L C -0.569 176.127 176.870 -0.290 0.000 1.072 157 L CA 0.116 54.846 54.840 -0.183 0.000 0.819 157 L CB 0.114 42.147 42.059 -0.044 0.000 1.176 157 L HN 0.363 nan 8.230 nan 0.000 0.435 158 M N 5.948 125.245 119.600 -0.505 0.000 2.404 158 M HA 0.521 4.996 4.480 -0.008 0.000 0.338 158 M C -0.417 175.518 176.300 -0.608 0.000 1.150 158 M CA -0.300 54.613 55.300 -0.644 0.000 1.016 158 M CB 1.678 33.578 32.600 -1.167 0.000 1.672 158 M HN 0.605 nan 8.290 nan 0.000 0.448 159 R N 0.558 120.841 120.500 -0.362 0.000 2.621 159 R HA 0.785 5.121 4.340 -0.008 0.000 0.284 159 R C -0.923 175.318 176.300 -0.100 0.000 0.998 159 R CA -0.177 55.795 56.100 -0.213 0.000 0.895 159 R CB 2.223 32.439 30.300 -0.139 0.000 1.195 159 R HN 0.967 nan 8.270 nan 0.000 0.450 160 G N 2.374 111.161 108.800 -0.021 0.000 2.337 160 G HA2 0.088 4.043 3.960 -0.008 0.000 0.298 160 G HA3 0.088 4.043 3.960 -0.008 0.000 0.298 160 G C -1.000 173.935 174.900 0.058 0.000 1.335 160 G CA -0.771 44.343 45.100 0.024 0.000 0.875 160 G HN 0.568 nan 8.290 nan 0.000 0.579 161 R N -0.340 120.187 120.500 0.045 0.000 1.654 161 R HA 0.331 4.666 4.340 -0.008 0.000 0.124 161 R C 2.256 178.581 176.300 0.041 0.000 1.833 161 R CA 1.083 57.204 56.100 0.036 0.000 1.809 161 R CB -0.374 29.938 30.300 0.020 0.000 1.113 161 R HN 0.535 nan 8.270 nan 0.000 0.531 162 E N 0.920 121.134 120.200 0.023 0.000 2.072 162 E HA -0.052 4.293 4.350 -0.008 0.000 0.191 162 E C -0.034 176.585 176.600 0.031 0.000 0.985 162 E CA 1.135 57.543 56.400 0.015 0.000 0.801 162 E CB 0.056 29.758 29.700 0.004 0.000 0.750 162 E HN 0.147 nan 8.360 nan 0.000 0.452 163 R N 0.739 121.261 120.500 0.037 0.000 2.387 163 R HA 0.740 5.076 4.340 -0.008 0.000 0.314 163 R C -0.679 175.656 176.300 0.058 0.000 0.958 163 R CA -0.586 55.541 56.100 0.045 0.000 0.846 163 R CB 1.706 32.021 30.300 0.025 0.000 1.147 163 R HN 0.050 nan 8.270 nan 0.000 0.447 164 A N 2.885 125.758 122.820 0.089 0.000 2.320 164 A HA 0.522 4.837 4.320 -0.008 0.000 0.334 164 A C -0.505 177.078 177.584 -0.002 0.000 1.147 164 A CA -0.697 51.376 52.037 0.060 0.000 0.820 164 A CB 1.213 20.299 19.000 0.144 0.000 1.218 164 A HN 0.711 nan 8.150 nan 0.000 0.482 165 Q N 0.651 120.419 119.800 -0.054 0.000 2.345 165 Q HA 0.395 4.730 4.340 -0.008 0.000 0.268 165 Q C -0.713 175.218 176.000 -0.115 0.000 1.054 165 Q CA -0.905 54.860 55.803 -0.063 0.000 0.835 165 Q CB 2.421 31.132 28.738 -0.045 0.000 1.339 165 Q HN 0.753 nan 8.270 nan 0.000 0.447 166 K N 0.864 121.201 120.400 -0.105 0.000 2.276 166 K HA 0.188 4.504 4.320 -0.008 0.000 0.283 166 K C -0.092 176.436 176.600 -0.121 0.000 1.044 166 K CA -0.273 55.933 56.287 -0.135 0.000 0.944 166 K CB 0.912 33.343 32.500 -0.113 0.000 1.012 166 K HN 0.412 nan 8.250 nan 0.000 0.472 167 V N 2.893 122.722 119.914 -0.141 0.000 2.379 167 V HA -0.054 4.062 4.120 -0.008 0.000 0.243 167 V C 0.912 176.923 176.094 -0.137 0.000 1.035 167 V CA 1.075 63.308 62.300 -0.113 0.000 1.035 167 V CB -0.152 31.614 31.823 -0.096 0.000 0.673 167 V HN 0.811 nan 8.190 nan 0.000 0.457 168 V N -4.031 115.766 119.914 -0.195 0.000 3.216 168 V HA 0.682 4.797 4.120 -0.008 0.000 0.302 168 V C -0.928 174.958 176.094 -0.346 0.000 1.286 168 V CA -0.451 61.665 62.300 -0.307 0.000 1.048 168 V CB 1.741 33.272 31.823 -0.486 0.000 1.081 168 V HN 0.058 nan 8.190 nan 0.000 0.442 169 T N 2.729 117.061 114.554 -0.371 0.000 2.792 169 T HA 0.761 5.106 4.350 -0.008 0.000 0.280 169 T C -1.169 173.330 174.700 -0.336 0.000 0.990 169 T CA 0.088 62.036 62.100 -0.254 0.000 0.960 169 T CB 0.902 69.699 68.868 -0.118 0.000 0.939 169 T HN 0.507 nan 8.240 nan 0.000 0.439 170 F N 1.722 121.706 119.950 0.057 0.000 2.427 170 F HA 0.521 5.044 4.527 -0.007 0.000 0.346 170 F C 0.276 176.135 175.800 0.099 0.000 1.120 170 F CA -0.875 57.179 58.000 0.091 0.000 1.033 170 F CB 0.979 40.089 39.000 0.182 0.000 1.126 170 F HN 0.432 nan 8.300 nan 0.000 0.462 171 c N 2.486 121.231 118.600 0.241 0.000 2.417 171 c HA 0.588 5.153 4.570 -0.008 0.000 0.324 171 c C -0.822 173.366 174.090 0.164 0.000 1.240 171 c CA -0.698 55.748 56.329 0.193 0.000 1.632 171 c CB 1.322 43.875 42.510 0.072 0.000 2.241 171 c HN 0.689 nan 8.230 nan 0.000 0.499 172 D N 1.495 122.047 120.400 0.254 0.000 2.736 172 D HA 0.371 5.006 4.640 -0.008 0.000 0.243 172 D C -1.383 175.158 176.300 0.403 0.000 1.304 172 D CA -0.216 53.920 54.000 0.226 0.000 0.934 172 D CB 0.957 41.859 40.800 0.171 0.000 1.382 172 D HN 0.390 nan 8.370 nan 0.000 0.571 173 Y N 0.759 121.100 120.300 0.068 0.000 2.376 173 Y HA 0.703 5.248 4.550 -0.008 0.000 0.325 173 Y C 0.381 176.323 175.900 0.070 0.000 1.199 173 Y CA -1.628 56.512 58.100 0.066 0.000 1.206 173 Y CB 2.017 40.516 38.460 0.065 0.000 1.229 173 Y HN 0.398 nan 8.280 nan 0.000 0.480 174 A N 1.976 124.906 122.820 0.182 0.000 2.476 174 A HA 0.292 4.607 4.320 -0.008 0.000 0.280 174 A C -1.422 176.238 177.584 0.125 0.000 1.081 174 A CA -0.715 51.402 52.037 0.133 0.000 0.753 174 A CB -0.070 18.973 19.000 0.070 0.000 1.248 174 A HN 0.693 nan 8.150 nan 0.000 0.424 175 Y N 2.859 123.182 120.300 0.038 0.000 3.403 175 Y HA 0.017 4.562 4.550 -0.008 0.000 0.376 175 Y C 0.994 176.894 175.900 -0.001 0.000 0.958 175 Y CA 1.566 59.673 58.100 0.012 0.000 1.975 175 Y CB -0.836 37.640 38.460 0.026 0.000 2.231 175 Y HN 0.908 nan 8.280 nan 0.000 0.414 176 N N 0.676 119.214 118.700 -0.270 0.000 2.929 176 N HA -0.201 4.535 4.740 -0.008 0.000 0.246 176 N C -1.127 174.376 175.510 -0.010 0.000 1.111 176 N CA 1.117 54.055 53.050 -0.186 0.000 0.679 176 N CB -1.207 37.123 38.487 -0.261 0.000 1.008 176 N HN 0.497 nan 8.380 nan 0.000 0.559 177 T N -0.417 114.144 114.554 0.013 0.000 3.033 177 T HA 0.431 4.776 4.350 -0.008 0.000 0.362 177 T C -1.654 173.128 174.700 0.137 0.000 1.723 177 T CA -0.593 61.598 62.100 0.152 0.000 1.110 177 T CB -0.000 68.949 68.868 0.136 0.000 1.515 177 T HN 0.071 nan 8.240 nan 0.000 0.484 178 F N 3.813 123.774 119.950 0.018 0.000 2.396 178 F HA 0.583 5.105 4.527 -0.008 0.000 0.343 178 F C 0.905 176.727 175.800 0.037 0.000 1.104 178 F CA -0.324 57.690 58.000 0.024 0.000 1.161 178 F CB 1.344 40.355 39.000 0.019 0.000 1.146 178 F HN 0.620 nan 8.300 nan 0.000 0.522 179 Q N 0.892 120.796 119.800 0.175 0.000 2.484 179 Q HA 0.818 5.153 4.340 -0.008 0.000 0.285 179 Q C -2.045 174.034 176.000 0.131 0.000 1.097 179 Q CA -1.250 54.635 55.803 0.136 0.000 0.802 179 Q CB 2.654 31.456 28.738 0.107 0.000 1.444 179 Q HN 0.471 nan 8.270 nan 0.000 0.429 180 V N 0.937 120.918 119.914 0.112 0.000 2.531 180 V HA 0.623 4.739 4.120 -0.008 0.000 0.301 180 V C -1.151 174.997 176.094 0.091 0.000 1.034 180 V CA 0.018 62.384 62.300 0.111 0.000 0.865 180 V CB 1.773 33.655 31.823 0.099 0.000 0.995 180 V HN 0.982 nan 8.190 nan 0.000 0.424 181 T N 4.162 118.770 114.554 0.090 0.000 2.927 181 T HA 0.761 5.106 4.350 -0.008 0.000 0.286 181 T C -0.569 174.055 174.700 -0.126 0.000 1.040 181 T CA 0.052 62.166 62.100 0.024 0.000 1.010 181 T CB 1.902 70.812 68.868 0.070 0.000 1.177 181 T HN 0.994 nan 8.240 nan 0.000 0.546 182 T N -0.413 113.935 114.554 -0.343 0.000 2.821 182 T HA 0.732 5.077 4.350 -0.008 0.000 0.306 182 T C -1.035 173.021 174.700 -1.074 0.000 1.313 182 T CA 0.003 61.622 62.100 -0.801 0.000 1.012 182 T CB 1.301 69.868 68.868 -0.502 0.000 1.298 182 T HN 1.069 nan 8.240 nan 0.000 0.502 183 G N -0.236 107.669 108.800 -1.492 0.000 2.698 183 G HA2 0.714 4.670 3.960 -0.008 0.000 0.293 183 G HA3 0.714 4.670 3.960 -0.008 0.000 0.293 183 G C -0.737 173.721 174.900 -0.737 0.000 1.437 183 G CA -0.072 44.150 45.100 -1.463 0.000 0.852 183 G HN 1.031 nan 8.290 nan 0.000 0.499 184 G N -1.257 107.353 108.800 -0.317 0.000 2.684 184 G HA2 0.771 4.727 3.960 -0.008 0.000 0.290 184 G HA3 0.771 4.727 3.960 -0.008 0.000 0.290 184 G C -1.601 173.387 174.900 0.147 0.000 1.425 184 G CA -0.752 44.272 45.100 -0.126 0.000 0.822 184 G HN 1.178 nan 8.290 nan 0.000 0.482 185 M N 0.380 120.033 119.600 0.088 0.000 2.346 185 M HA 0.459 4.934 4.480 -0.008 0.000 0.287 185 M C -1.614 174.849 176.300 0.273 0.000 1.100 185 M CA -0.385 55.053 55.300 0.230 0.000 0.950 185 M CB 1.894 34.626 32.600 0.219 0.000 1.815 185 M HN 0.468 nan 8.290 nan 0.000 0.497 186 V N 5.810 125.904 119.914 0.301 0.000 2.465 186 V HA 0.628 4.744 4.120 -0.008 0.000 0.279 186 V C -0.539 175.691 176.094 0.227 0.000 1.045 186 V CA -0.370 62.086 62.300 0.260 0.000 0.938 186 V CB 1.164 33.102 31.823 0.190 0.000 0.986 186 V HN 0.807 nan 8.190 nan 0.000 0.467 187 L N 4.475 125.859 121.223 0.270 0.000 2.408 187 L HA 0.575 4.910 4.340 -0.008 0.000 0.268 187 L C -0.397 176.642 176.870 0.281 0.000 0.986 187 L CA -0.744 54.255 54.840 0.264 0.000 0.820 187 L CB 2.338 44.583 42.059 0.309 0.000 1.303 187 L HN 0.516 nan 8.230 nan 0.000 0.411 188 K N 2.804 123.336 120.400 0.219 0.000 2.264 188 K HA 0.552 4.867 4.320 -0.008 0.000 0.277 188 K C -1.331 175.403 176.600 0.223 0.000 1.067 188 K CA -0.492 55.931 56.287 0.227 0.000 0.900 188 K CB 0.743 33.340 32.500 0.163 0.000 1.124 188 K HN 0.300 nan 8.250 nan 0.000 0.469 189 L N 3.961 125.361 121.223 0.295 0.000 2.325 189 L HA 0.380 4.716 4.340 -0.008 0.000 0.278 189 L C -0.203 176.790 176.870 0.205 0.000 1.023 189 L CA -0.367 54.616 54.840 0.238 0.000 0.811 189 L CB 1.648 43.855 42.059 0.247 0.000 1.249 189 L HN 0.680 nan 8.230 nan 0.000 0.431 190 E N 1.867 122.149 120.200 0.138 0.000 2.250 190 E HA 0.199 4.544 4.350 -0.008 0.000 0.269 190 E C -0.554 176.102 176.600 0.094 0.000 1.018 190 E CA -0.758 55.709 56.400 0.112 0.000 0.873 190 E CB 0.777 30.524 29.700 0.078 0.000 1.134 190 E HN 0.487 nan 8.360 nan 0.000 0.403 191 Q N -0.005 119.844 119.800 0.081 0.000 2.315 191 Q HA 0.169 4.505 4.340 -0.008 0.000 0.289 191 Q C 0.616 176.628 176.000 0.021 0.000 1.044 191 Q CA 1.165 56.999 55.803 0.051 0.000 0.920 191 Q CB 0.128 28.895 28.738 0.048 0.000 1.214 191 Q HN 0.791 nan 8.270 nan 0.000 0.392 192 G N 2.968 111.760 108.800 -0.012 0.000 2.241 192 G HA2 -0.264 3.691 3.960 -0.008 0.000 0.244 192 G HA3 -0.264 3.691 3.960 -0.008 0.000 0.244 192 G C -0.220 174.669 174.900 -0.018 0.000 0.998 192 G CA 0.225 45.310 45.100 -0.024 0.000 0.621 192 G HN 0.674 nan 8.290 nan 0.000 0.519 193 E N 1.152 121.354 120.200 0.003 0.000 2.344 193 E HA 0.349 4.694 4.350 -0.008 0.000 0.270 193 E C -0.021 176.589 176.600 0.016 0.000 1.021 193 E CA -0.196 56.218 56.400 0.023 0.000 0.887 193 E CB 0.348 30.078 29.700 0.050 0.000 0.997 193 E HN 0.386 nan 8.360 nan 0.000 0.429 194 N N 0.886 119.620 118.700 0.056 0.000 2.489 194 N HA 0.407 5.142 4.740 -0.008 0.000 0.284 194 N C -1.286 174.313 175.510 0.147 0.000 1.158 194 N CA -0.382 52.742 53.050 0.124 0.000 0.965 194 N CB 1.525 40.139 38.487 0.211 0.000 1.195 194 N HN 0.071 nan 8.380 nan 0.000 0.506 195 V N 1.958 122.009 119.914 0.229 0.000 2.808 195 V HA 0.683 4.798 4.120 -0.008 0.000 0.308 195 V C -1.258 175.016 176.094 0.300 0.000 1.099 195 V CA -0.669 61.627 62.300 -0.007 0.000 0.920 195 V CB 0.909 32.451 31.823 -0.469 0.000 1.014 195 V HN 0.709 nan 8.190 nan 0.000 0.425 196 F N 2.454 122.425 119.950 0.036 0.000 2.773 196 F HA 0.793 5.315 4.527 -0.008 0.000 0.314 196 F C -1.826 173.873 175.800 -0.168 0.000 1.160 196 F CA -1.346 56.684 58.000 0.050 0.000 0.920 196 F CB 1.304 40.353 39.000 0.081 0.000 1.323 196 F HN 0.271 nan 8.300 nan 0.000 0.457 197 L N 1.962 123.139 121.223 -0.077 0.000 2.322 197 L HA 0.602 4.937 4.340 -0.008 0.000 0.279 197 L C -0.688 176.229 176.870 0.078 0.000 1.036 197 L CA -0.695 54.035 54.840 -0.182 0.000 0.807 197 L CB 1.832 43.662 42.059 -0.380 0.000 1.226 197 L HN 0.801 nan 8.230 nan 0.000 0.433 198 Q N 2.338 122.142 119.800 0.007 0.000 2.337 198 Q HA 0.665 5.001 4.340 -0.008 0.000 0.270 198 Q C -1.082 174.922 176.000 0.005 0.000 1.043 198 Q CA -0.711 55.136 55.803 0.072 0.000 0.794 198 Q CB 2.256 31.062 28.738 0.113 0.000 1.281 198 Q HN 0.758 nan 8.270 nan 0.000 0.446 199 A N 2.435 125.258 122.820 0.006 0.000 2.386 199 A HA 0.531 4.846 4.320 -0.008 0.000 0.248 199 A C 0.260 177.845 177.584 0.001 0.000 1.082 199 A CA 0.350 52.381 52.037 -0.009 0.000 0.789 199 A CB 0.489 19.477 19.000 -0.020 0.000 1.025 199 A HN 0.870 nan 8.150 nan 0.000 0.490 200 T N -1.755 112.801 114.554 0.003 0.000 2.841 200 T HA 0.422 4.768 4.350 -0.008 0.000 0.276 200 T C 0.759 175.460 174.700 0.002 0.000 1.003 200 T CA 0.336 62.441 62.100 0.008 0.000 0.995 200 T CB 0.636 69.518 68.868 0.023 0.000 1.260 200 T HN 0.550 nan 8.240 nan 0.000 0.581 201 D N 0.818 121.220 120.400 0.004 0.000 3.000 201 D HA -0.207 4.428 4.640 -0.008 0.000 0.196 201 D C 0.299 176.587 176.300 -0.021 0.000 1.110 201 D CA 1.870 55.868 54.000 -0.004 0.000 0.873 201 D CB -0.359 40.443 40.800 0.003 0.000 0.948 201 D HN 0.501 nan 8.370 nan 0.000 0.496 202 K N 0.491 120.885 120.400 -0.010 0.000 2.127 202 K HA 0.149 4.464 4.320 -0.008 0.000 0.261 202 K C 0.072 176.662 176.600 -0.017 0.000 1.129 202 K CA -0.053 56.216 56.287 -0.029 0.000 0.993 202 K CB -0.094 32.411 32.500 0.007 0.000 1.410 202 K HN 0.323 nan 8.250 nan 0.000 0.380 203 N N -0.306 118.373 118.700 -0.036 0.000 2.238 203 N HA -0.021 4.714 4.740 -0.008 0.000 0.235 203 N C -0.495 174.990 175.510 -0.042 0.000 1.209 203 N CA -0.348 52.683 53.050 -0.032 0.000 0.879 203 N CB 0.619 39.085 38.487 -0.035 0.000 1.136 203 N HN 0.081 nan 8.380 nan 0.000 0.517 204 S N 1.105 116.774 115.700 -0.051 0.000 2.437 204 S HA 0.317 4.782 4.470 -0.008 0.000 0.304 204 S C -0.423 174.153 174.600 -0.040 0.000 1.167 204 S CA -0.522 57.640 58.200 -0.065 0.000 1.106 204 S CB -0.700 62.444 63.200 -0.093 0.000 1.099 204 S HN 0.454 nan 8.310 nan 0.000 0.524 205 L N 6.106 127.306 121.223 -0.040 0.000 2.470 205 L HA 0.607 4.942 4.340 -0.008 0.000 0.268 205 L C -1.410 175.446 176.870 -0.023 0.000 0.964 205 L CA -0.693 54.138 54.840 -0.016 0.000 0.839 205 L CB 1.442 43.493 42.059 -0.014 0.000 1.276 205 L HN 0.533 nan 8.230 nan 0.000 0.403 206 L N 3.939 125.164 121.223 0.003 0.000 2.334 206 L HA 0.808 5.144 4.340 -0.008 0.000 0.275 206 L C 0.304 177.199 176.870 0.040 0.000 1.036 206 L CA -0.511 54.339 54.840 0.017 0.000 0.807 206 L CB 1.789 43.872 42.059 0.039 0.000 1.231 206 L HN 0.745 nan 8.230 nan 0.000 0.438 207 G N 3.984 112.802 108.800 0.030 0.000 2.954 207 G HA2 0.650 4.605 3.960 -0.008 0.000 0.290 207 G HA3 0.650 4.605 3.960 -0.008 0.000 0.290 207 G C -0.881 174.042 174.900 0.038 0.000 1.574 207 G CA -0.299 44.827 45.100 0.043 0.000 1.088 207 G HN 0.519 nan 8.290 nan 0.000 0.557 208 M N -0.413 119.217 119.600 0.050 0.000 3.147 208 M HA 0.623 5.098 4.480 -0.008 0.000 0.276 208 M C -1.428 174.891 176.300 0.031 0.000 1.211 208 M CA -1.091 54.229 55.300 0.034 0.000 0.820 208 M CB 1.454 34.077 32.600 0.038 0.000 1.621 208 M HN 0.179 nan 8.290 nan 0.000 0.507 209 E N 0.648 120.857 120.200 0.015 0.000 2.328 209 E HA 0.448 4.793 4.350 -0.008 0.000 0.265 209 E C 0.921 177.532 176.600 0.018 0.000 1.057 209 E CA 2.159 58.564 56.400 0.008 0.000 0.916 209 E CB -0.105 29.594 29.700 -0.001 0.000 0.993 209 E HN 0.945 nan 8.360 nan 0.000 0.446 210 G N 2.903 111.715 108.800 0.020 0.000 2.195 210 G HA2 -0.145 3.810 3.960 -0.008 0.000 0.224 210 G HA3 -0.145 3.810 3.960 -0.008 0.000 0.224 210 G C 0.214 175.137 174.900 0.038 0.000 0.990 210 G CA -0.089 45.021 45.100 0.016 0.000 0.639 210 G HN 1.203 nan 8.290 nan 0.000 0.514 211 A N 0.266 123.125 122.820 0.065 0.000 3.124 211 A HA 0.641 4.957 4.320 -0.008 0.000 0.295 211 A C -0.193 177.453 177.584 0.104 0.000 1.199 211 A CA 0.022 52.119 52.037 0.100 0.000 0.845 211 A CB -0.210 18.887 19.000 0.162 0.000 1.381 211 A HN 0.418 nan 8.150 nan 0.000 0.537 212 N N 0.333 119.092 118.700 0.098 0.000 2.445 212 N HA 0.600 5.335 4.740 -0.008 0.000 0.264 212 N C -0.137 175.476 175.510 0.170 0.000 1.227 212 N CA -0.234 52.888 53.050 0.120 0.000 0.963 212 N CB 0.911 39.464 38.487 0.111 0.000 1.188 212 N HN 0.350 nan 8.380 nan 0.000 0.491 213 S N 0.466 116.301 115.700 0.225 0.000 2.538 213 S HA 0.569 5.034 4.470 -0.008 0.000 0.288 213 S C -0.920 173.973 174.600 0.489 0.000 1.108 213 S CA -0.605 57.799 58.200 0.340 0.000 0.971 213 S CB 1.017 64.403 63.200 0.310 0.000 1.041 213 S HN 0.432 nan 8.310 nan 0.000 0.483 214 I N 2.595 123.455 120.570 0.484 0.000 2.802 214 I HA 0.672 4.837 4.170 -0.008 0.000 0.298 214 I C -2.114 174.076 176.117 0.122 0.000 1.176 214 I CA -0.942 60.560 61.300 0.338 0.000 1.025 214 I CB 1.705 39.848 38.000 0.239 0.000 1.243 214 I HN 0.623 nan 8.210 nan 0.000 0.424 215 F N 5.980 125.672 119.950 -0.429 0.000 2.536 215 F HA 0.696 5.218 4.527 -0.008 0.000 0.322 215 F C -1.210 174.357 175.800 -0.388 0.000 1.144 215 F CA -0.645 57.008 58.000 -0.578 0.000 0.924 215 F CB 1.747 39.945 39.000 -1.337 0.000 1.181 215 F HN 0.376 nan 8.300 nan 0.000 0.438 216 S N 2.602 117.945 115.700 -0.595 0.000 2.599 216 S HA 0.996 5.462 4.470 -0.008 0.000 0.287 216 S C -0.508 173.284 174.600 -1.346 0.000 1.105 216 S CA -0.692 56.847 58.200 -1.101 0.000 0.899 216 S CB 1.986 64.889 63.200 -0.496 0.000 1.100 216 S HN 1.060 nan 8.310 nan 0.000 0.482 217 G N 0.734 108.484 108.800 -1.750 0.000 2.703 217 G HA2 0.714 4.670 3.960 -0.008 0.000 0.294 217 G HA3 0.714 4.670 3.960 -0.008 0.000 0.294 217 G C -1.725 172.719 174.900 -0.758 0.000 1.451 217 G CA -0.772 43.554 45.100 -1.290 0.000 0.869 217 G HN 0.741 nan 8.290 nan 0.000 0.516 218 F N -0.486 119.115 119.950 -0.583 0.000 2.654 218 F HA 0.757 5.279 4.527 -0.008 0.000 0.308 218 F C -1.220 174.386 175.800 -0.324 0.000 1.108 218 F CA -1.672 56.138 58.000 -0.316 0.000 0.957 218 F CB 1.560 40.399 39.000 -0.268 0.000 1.309 218 F HN 0.528 nan 8.300 nan 0.000 0.446 219 L N 3.291 124.427 121.223 -0.145 0.000 2.360 219 L HA 0.385 4.720 4.340 -0.008 0.000 0.276 219 L C -0.168 176.500 176.870 -0.336 0.000 1.121 219 L CA 0.076 54.548 54.840 -0.613 0.000 0.845 219 L CB 0.760 42.521 42.059 -0.497 0.000 1.143 219 L HN 0.901 nan 8.230 nan 0.000 0.452 220 L N 4.732 125.649 121.223 -0.511 0.000 2.130 220 L HA 0.230 4.565 4.340 -0.008 0.000 0.200 220 L C -0.217 176.022 176.870 -1.051 0.000 1.075 220 L CA 0.619 55.004 54.840 -0.760 0.000 0.768 220 L CB -0.113 41.446 42.059 -0.834 0.000 0.933 220 L HN 0.456 nan 8.230 nan 0.000 0.451 221 F N -1.054 118.819 119.950 -0.128 0.000 2.607 221 F HA 0.400 4.921 4.527 -0.010 0.000 0.322 221 F C -2.567 173.181 175.800 -0.087 0.000 1.176 221 F CA -2.309 55.644 58.000 -0.079 0.000 0.977 221 F CB 0.913 39.888 39.000 -0.042 0.000 1.242 221 F HN -0.315 nan 8.300 nan 0.000 0.465 222 P HA 0.055 nan 4.420 nan 0.000 0.269 222 P C -0.582 176.780 177.300 0.104 0.000 1.209 222 P CA -0.077 63.070 63.100 0.078 0.000 0.776 222 P CB 0.702 32.444 31.700 0.069 0.000 0.876 223 D N 0.869 121.330 120.400 0.101 0.000 2.372 223 D HA 0.517 5.152 4.640 -0.008 0.000 0.243 223 D C 0.479 176.819 176.300 0.067 0.000 1.121 223 D CA 0.785 54.838 54.000 0.089 0.000 0.898 223 D CB 0.482 41.341 40.800 0.098 0.000 1.202 223 D HN 0.312 nan 8.370 nan 0.000 0.428 224 M N 0.000 119.631 119.600 0.051 0.000 2.572 224 M HA 0.000 4.475 4.480 -0.008 0.000 0.227 224 M CA 0.000 nan 55.300 nan 0.000 0.988 224 M CB 0.000 nan 32.600 nan 0.000 1.302 224 M HN 0.000 nan 8.290 nan 0.000 0.411