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 1xnq_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 R N 2.137 122.646 120.500 0.014 0.000 3.209 3 R HA -0.012 4.328 4.340 -0.000 0.000 0.307 3 R C -0.190 176.127 176.300 0.029 0.000 0.723 3 R CA 0.972 57.086 56.100 0.022 0.000 1.087 3 R CB -0.241 30.070 30.300 0.019 0.000 0.904 3 R HN 0.687 nan 8.270 nan 0.000 0.383 4 I N 3.321 123.915 120.570 0.040 0.000 5.802 4 I HA 0.201 4.371 4.170 -0.000 0.000 0.233 4 I C 0.672 176.821 176.117 0.053 0.000 0.873 4 I CA -0.141 61.188 61.300 0.048 0.000 1.955 4 I CB -0.602 37.436 38.000 0.064 0.000 1.439 4 I HN 0.692 nan 8.210 nan 0.000 0.475 5 A N 1.079 123.942 122.820 0.071 0.000 2.583 5 A HA 0.248 4.568 4.320 -0.000 0.000 0.231 5 A C 0.672 178.291 177.584 0.059 0.000 1.065 5 A CA 0.426 52.508 52.037 0.075 0.000 0.760 5 A CB -0.701 18.360 19.000 0.101 0.000 1.001 5 A HN 0.642 nan 8.150 nan 0.000 0.509 6 G N -0.354 108.477 108.800 0.051 0.000 2.150 6 G HA2 0.411 4.371 3.960 -0.000 0.000 0.250 6 G HA3 0.411 4.371 3.960 -0.000 0.000 0.250 6 G C 0.721 175.644 174.900 0.039 0.000 1.179 6 G CA 0.489 45.612 45.100 0.038 0.000 0.934 6 G HN 1.879 nan 8.290 nan 0.000 0.453 7 V N 0.897 120.830 119.914 0.032 0.000 2.199 7 V HA -0.184 3.936 4.120 -0.000 0.000 0.113 7 V C 0.759 176.878 176.094 0.041 0.000 0.603 7 V CA 1.941 64.259 62.300 0.030 0.000 1.413 7 V CB -1.712 30.125 31.823 0.022 0.000 1.568 7 V HN 0.801 nan 8.190 nan 0.000 0.958 8 E N 0.204 120.436 120.200 0.053 0.000 2.229 8 E HA 0.603 4.953 4.350 -0.000 0.000 0.283 8 E C -0.320 176.311 176.600 0.051 0.000 1.030 8 E CA -0.383 56.058 56.400 0.068 0.000 0.836 8 E CB 1.525 31.278 29.700 0.088 0.000 1.068 8 E HN 0.451 nan 8.360 nan 0.000 0.401 9 I N 5.019 125.616 120.570 0.045 0.000 2.782 9 I HA 0.136 4.306 4.170 -0.000 0.000 0.279 9 I C -2.234 173.878 176.117 -0.008 0.000 1.247 9 I CA -1.757 59.554 61.300 0.019 0.000 1.062 9 I CB 1.053 39.061 38.000 0.013 0.000 1.421 9 I HN 0.119 nan 8.210 nan 0.000 0.558 10 P HA 0.249 nan 4.420 nan 0.000 0.271 10 P C -0.275 176.954 177.300 -0.120 0.000 1.226 10 P CA -0.311 62.717 63.100 -0.120 0.000 0.765 10 P CB 1.415 33.063 31.700 -0.087 0.000 0.835 11 R N 3.269 123.669 120.500 -0.166 0.000 2.782 11 R HA 0.238 4.578 4.340 -0.000 0.000 0.258 11 R C 0.076 176.311 176.300 -0.107 0.000 1.055 11 R CA -1.086 54.950 56.100 -0.106 0.000 1.065 11 R CB 0.036 30.290 30.300 -0.076 0.000 1.172 11 R HN 0.457 nan 8.270 nan 0.000 0.510 12 N N 1.462 120.123 118.700 -0.065 0.000 1.754 12 N HA -0.241 4.499 4.740 -0.000 0.000 0.295 12 N C -0.363 175.112 175.510 -0.060 0.000 1.315 12 N CA 1.481 54.501 53.050 -0.050 0.000 0.950 12 N CB 0.129 38.596 38.487 -0.033 0.000 1.311 12 N HN 0.733 nan 8.380 nan 0.000 0.479 13 K N 2.120 122.483 120.400 -0.063 0.000 3.060 13 K HA 0.266 4.586 4.320 -0.000 0.000 0.250 13 K C -0.721 175.858 176.600 -0.036 0.000 2.263 13 K CA -0.418 55.834 56.287 -0.059 0.000 1.402 13 K CB 0.626 33.059 32.500 -0.112 0.000 2.541 13 K HN 0.404 nan 8.250 nan 0.000 0.469 14 R N 0.534 121.010 120.500 -0.040 0.000 3.971 14 R HA 0.116 4.456 4.340 -0.000 0.000 0.243 14 R C 0.371 176.666 176.300 -0.009 0.000 1.054 14 R CA -0.219 55.874 56.100 -0.012 0.000 1.243 14 R CB 1.092 31.394 30.300 0.004 0.000 1.244 14 R HN 0.057 nan 8.270 nan 0.000 0.547 15 V N 2.682 122.599 119.914 0.005 0.000 2.219 15 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 15 V C 2.043 178.163 176.094 0.044 0.000 1.053 15 V CA 2.384 64.697 62.300 0.021 0.000 1.009 15 V CB -0.524 31.317 31.823 0.031 0.000 0.636 15 V HN 0.911 nan 8.190 nan 0.000 0.445 16 D N 0.934 121.365 120.400 0.051 0.000 2.127 16 D HA -0.199 4.441 4.640 -0.000 0.000 0.190 16 D C 2.083 178.429 176.300 0.077 0.000 1.000 16 D CA 1.968 56.008 54.000 0.066 0.000 0.839 16 D CB -1.180 39.654 40.800 0.055 0.000 0.955 16 D HN 0.338 nan 8.370 nan 0.000 0.446 17 V N 1.718 121.676 119.914 0.073 0.000 2.252 17 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 17 V C 2.934 179.134 176.094 0.177 0.000 1.056 17 V CA 2.371 64.742 62.300 0.118 0.000 1.022 17 V CB -1.131 30.749 31.823 0.094 0.000 0.641 17 V HN 0.447 nan 8.190 nan 0.000 0.445 18 A N -0.545 122.300 122.820 0.041 0.000 1.908 18 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 18 A C 2.206 179.845 177.584 0.090 0.000 1.181 18 A CA 1.883 53.872 52.037 -0.081 0.000 0.627 18 A CB -0.606 18.315 19.000 -0.133 0.000 0.818 18 A HN 0.515 nan 8.150 nan 0.000 0.445 19 L N -0.683 120.605 121.223 0.109 0.000 2.191 19 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 19 L C 2.664 179.630 176.870 0.159 0.000 1.103 19 L CA 1.535 56.453 54.840 0.131 0.000 0.769 19 L CB -0.670 41.465 42.059 0.127 0.000 0.908 19 L HN 0.344 nan 8.230 nan 0.000 0.438 20 T N -1.277 113.392 114.554 0.191 0.000 2.778 20 T HA -0.229 4.121 4.350 -0.000 0.000 0.269 20 T C 1.439 176.217 174.700 0.131 0.000 1.050 20 T CA 1.306 63.484 62.100 0.130 0.000 1.137 20 T CB -0.318 68.622 68.868 0.120 0.000 0.860 20 T HN 0.262 nan 8.240 nan 0.000 0.468 21 Y N 0.469 120.778 120.300 0.016 0.000 2.651 21 Y HA 0.142 4.692 4.550 -0.000 0.000 0.296 21 Y C 0.813 176.743 175.900 0.050 0.000 1.150 21 Y CA -0.824 57.295 58.100 0.031 0.000 1.348 21 Y CB -0.871 37.607 38.460 0.031 0.000 0.983 21 Y HN 0.188 nan 8.280 nan 0.000 0.555 22 I N -1.455 119.222 120.570 0.179 0.000 2.662 22 I HA -0.100 4.070 4.170 -0.000 0.000 0.291 22 I C 1.380 177.565 176.117 0.113 0.000 1.046 22 I CA -0.438 60.947 61.300 0.142 0.000 1.361 22 I CB 0.252 38.324 38.000 0.119 0.000 1.429 22 I HN 0.007 nan 8.210 nan 0.000 0.558 23 Y N 3.540 123.847 120.300 0.012 0.000 2.274 23 Y HA -0.078 4.472 4.550 -0.000 0.000 0.290 23 Y C 1.898 177.771 175.900 -0.045 0.000 1.145 23 Y CA 1.687 59.777 58.100 -0.018 0.000 1.203 23 Y CB -0.107 38.347 38.460 -0.010 0.000 0.984 23 Y HN 0.608 nan 8.280 nan 0.000 0.533 24 G N -1.066 107.607 108.800 -0.212 0.000 3.192 24 G HA2 0.216 4.176 3.960 -0.000 0.000 0.239 24 G HA3 0.216 4.176 3.960 -0.000 0.000 0.239 24 G C 0.313 175.003 174.900 -0.350 0.000 1.084 24 G CA -0.208 44.684 45.100 -0.348 0.000 0.784 24 G HN 0.215 nan 8.290 nan 0.000 0.540 25 I N 0.077 120.499 120.570 -0.246 0.000 2.918 25 I HA 0.743 4.913 4.170 -0.000 0.000 0.316 25 I C 0.546 176.546 176.117 -0.195 0.000 1.001 25 I CA -0.717 60.419 61.300 -0.273 0.000 1.142 25 I CB 2.024 39.958 38.000 -0.110 0.000 1.356 25 I HN 0.093 nan 8.210 nan 0.000 0.524 26 G N 1.527 110.226 108.800 -0.167 0.000 2.238 26 G HA2 0.175 4.135 3.960 -0.000 0.000 0.276 26 G HA3 0.175 4.135 3.960 -0.000 0.000 0.276 26 G C -0.213 174.636 174.900 -0.085 0.000 1.744 26 G CA -0.705 44.332 45.100 -0.104 0.000 0.912 26 G HN 0.448 nan 8.290 nan 0.000 0.744 27 K N -0.050 120.330 120.400 -0.034 0.000 8.787 27 K HA -0.432 3.888 4.320 -0.000 0.000 0.492 27 K C 2.520 179.109 176.600 -0.018 0.000 0.556 27 K CA 3.245 59.522 56.287 -0.018 0.000 1.619 27 K CB -1.944 30.540 32.500 -0.026 0.000 0.889 27 K HN 1.676 nan 8.250 nan 0.000 1.052 28 A N 1.434 124.226 122.820 -0.047 0.000 1.844 28 A HA -0.201 4.119 4.320 -0.000 0.000 0.214 28 A C 2.315 179.882 177.584 -0.029 0.000 1.217 28 A CA 2.649 54.662 52.037 -0.040 0.000 0.644 28 A CB -0.745 18.210 19.000 -0.075 0.000 0.850 28 A HN 0.495 nan 8.150 nan 0.000 0.456 29 R N -0.521 119.892 120.500 -0.145 0.000 2.154 29 R HA -0.202 4.138 4.340 -0.000 0.000 0.248 29 R C 2.324 178.678 176.300 0.090 0.000 1.155 29 R CA 1.188 57.170 56.100 -0.197 0.000 0.979 29 R CB -0.622 29.134 30.300 -0.907 0.000 0.869 29 R HN 0.601 nan 8.270 nan 0.000 0.452 30 A N 1.504 124.351 122.820 0.044 0.000 1.821 30 A HA -0.232 4.088 4.320 -0.000 0.000 0.215 30 A C 1.981 179.655 177.584 0.149 0.000 1.216 30 A CA 1.584 53.691 52.037 0.117 0.000 0.615 30 A CB -0.619 18.423 19.000 0.069 0.000 0.862 30 A HN 0.250 nan 8.150 nan 0.000 0.450 31 K N -0.196 120.263 120.400 0.098 0.000 2.293 31 K HA -0.248 4.072 4.320 -0.000 0.000 0.204 31 K C 1.972 178.642 176.600 0.116 0.000 1.045 31 K CA 1.858 58.198 56.287 0.088 0.000 0.933 31 K CB -0.105 32.430 32.500 0.058 0.000 0.736 31 K HN 0.703 nan 8.250 nan 0.000 0.463 32 E N -0.219 120.086 120.200 0.176 0.000 2.005 32 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 32 E C 1.894 178.647 176.600 0.256 0.000 0.987 32 E CA 0.902 57.437 56.400 0.225 0.000 0.814 32 E CB -0.204 29.698 29.700 0.337 0.000 0.772 32 E HN 0.373 nan 8.360 nan 0.000 0.453 33 A N 1.590 124.686 122.820 0.460 0.000 1.917 33 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 33 A C 2.283 179.980 177.584 0.189 0.000 1.182 33 A CA 1.288 53.608 52.037 0.472 0.000 0.633 33 A CB -0.853 18.516 19.000 0.616 0.000 0.819 33 A HN 0.393 nan 8.150 nan 0.000 0.448 34 L N -1.117 120.208 121.223 0.170 0.000 2.353 34 L HA -0.162 4.178 4.340 -0.000 0.000 0.220 34 L C 2.556 179.449 176.870 0.039 0.000 1.133 34 L CA 1.554 56.449 54.840 0.091 0.000 0.798 34 L CB -0.219 41.892 42.059 0.086 0.000 0.922 34 L HN 0.517 nan 8.230 nan 0.000 0.445 35 E N 0.405 120.625 120.200 0.033 0.000 2.057 35 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 35 E C 2.048 178.609 176.600 -0.066 0.000 0.969 35 E CA 1.117 57.514 56.400 -0.004 0.000 0.812 35 E CB 0.120 29.829 29.700 0.015 0.000 0.777 35 E HN 0.135 nan 8.360 nan 0.000 0.455 36 K N -0.463 119.856 120.400 -0.134 0.000 2.103 36 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 36 K C 1.782 178.217 176.600 -0.275 0.000 1.048 36 K CA 1.658 57.778 56.287 -0.277 0.000 0.930 36 K CB -0.171 31.974 32.500 -0.592 0.000 0.716 36 K HN 0.106 nan 8.250 nan 0.000 0.444 37 T N -0.371 114.045 114.554 -0.229 0.000 3.160 37 T HA 0.032 4.382 4.350 -0.000 0.000 0.257 37 T C 1.100 175.758 174.700 -0.071 0.000 1.147 37 T CA 0.810 62.828 62.100 -0.137 0.000 1.064 37 T CB 0.088 68.927 68.868 -0.049 0.000 0.949 37 T HN 0.560 nan 8.240 nan 0.000 0.526 38 G N 1.747 110.509 108.800 -0.063 0.000 2.175 38 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.265 38 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.265 38 G C 0.248 175.138 174.900 -0.016 0.000 0.979 38 G CA 0.076 45.154 45.100 -0.037 0.000 0.663 38 G HN 0.587 nan 8.290 nan 0.000 0.533 39 I N 0.860 121.427 120.570 -0.006 0.000 2.588 39 I HA 0.069 4.239 4.170 -0.000 0.000 0.283 39 I C 1.086 177.209 176.117 0.011 0.000 1.119 39 I CA -0.299 61.005 61.300 0.006 0.000 1.419 39 I CB 0.770 38.782 38.000 0.019 0.000 1.394 39 I HN 0.316 nan 8.210 nan 0.000 0.562 40 N N 7.184 125.890 118.700 0.009 0.000 2.468 40 N HA 0.051 4.791 4.740 -0.000 0.000 0.265 40 N C -1.867 173.653 175.510 0.017 0.000 1.199 40 N CA -1.157 51.899 53.050 0.011 0.000 0.928 40 N CB 1.156 39.648 38.487 0.008 0.000 1.059 40 N HN 0.294 nan 8.380 nan 0.000 0.467 41 P HA -0.104 nan 4.420 nan 0.000 0.217 41 P C 0.600 177.913 177.300 0.023 0.000 1.150 41 P CA 1.022 64.139 63.100 0.028 0.000 0.832 41 P CB 0.144 31.863 31.700 0.031 0.000 0.787 42 A N -0.725 122.106 122.820 0.017 0.000 2.172 42 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 42 A C 1.013 178.602 177.584 0.009 0.000 1.154 42 A CA 0.950 52.995 52.037 0.013 0.000 0.701 42 A CB -1.738 17.268 19.000 0.011 0.000 0.789 42 A HN 0.304 nan 8.150 nan 0.000 0.465 43 T N -1.041 113.519 114.554 0.009 0.000 2.928 43 T HA 0.382 4.732 4.350 -0.000 0.000 0.305 43 T C 0.112 174.813 174.700 0.002 0.000 1.035 43 T CA -0.565 61.538 62.100 0.005 0.000 1.145 43 T CB 0.619 69.490 68.868 0.006 0.000 0.963 43 T HN 0.226 nan 8.240 nan 0.000 0.545 44 R N 2.365 122.864 120.500 -0.002 0.000 2.442 44 R HA 0.270 4.610 4.340 -0.000 0.000 0.291 44 R C 1.366 177.659 176.300 -0.011 0.000 1.069 44 R CA -0.341 55.753 56.100 -0.009 0.000 1.022 44 R CB 0.000 30.294 30.300 -0.010 0.000 0.976 44 R HN 0.624 nan 8.270 nan 0.000 0.443 45 V N 4.838 124.741 119.914 -0.019 0.000 2.380 45 V HA -0.346 3.774 4.120 -0.000 0.000 0.251 45 V C 1.996 178.081 176.094 -0.015 0.000 1.063 45 V CA 2.387 64.676 62.300 -0.018 0.000 1.055 45 V CB -0.671 31.132 31.823 -0.034 0.000 0.657 45 V HN 0.832 nan 8.190 nan 0.000 0.455 46 K N 0.010 120.399 120.400 -0.018 0.000 2.442 46 K HA -0.183 4.137 4.320 -0.000 0.000 0.199 46 K C 0.860 177.455 176.600 -0.008 0.000 1.044 46 K CA 1.890 58.169 56.287 -0.014 0.000 0.941 46 K CB -0.180 32.311 32.500 -0.015 0.000 0.759 46 K HN 0.459 nan 8.250 nan 0.000 0.472 47 D N 0.411 120.807 120.400 -0.006 0.000 2.469 47 D HA 0.050 4.690 4.640 -0.000 0.000 0.213 47 D C -0.014 176.285 176.300 -0.001 0.000 1.135 47 D CA -0.251 53.747 54.000 -0.003 0.000 0.834 47 D CB 0.379 41.178 40.800 -0.003 0.000 1.009 47 D HN 0.108 nan 8.370 nan 0.000 0.507 48 L N 2.503 123.726 121.223 -0.000 0.000 2.534 48 L HA 0.038 4.378 4.340 -0.000 0.000 0.271 48 L C 0.425 177.298 176.870 0.004 0.000 1.178 48 L CA 0.958 55.800 54.840 0.003 0.000 0.907 48 L CB 0.302 42.364 42.059 0.005 0.000 1.164 48 L HN -0.135 nan 8.230 nan 0.000 0.482 49 T N 4.151 118.708 114.554 0.004 0.000 2.946 49 T HA -0.081 4.269 4.350 -0.000 0.000 0.311 49 T C 1.289 175.992 174.700 0.005 0.000 1.063 49 T CA -0.004 62.098 62.100 0.003 0.000 1.139 49 T CB 0.694 69.563 68.868 0.003 0.000 0.994 49 T HN 0.597 nan 8.240 nan 0.000 0.547 50 E N 2.506 122.709 120.200 0.004 0.000 2.267 50 E HA -0.123 4.227 4.350 -0.000 0.000 0.197 50 E C 1.947 178.551 176.600 0.006 0.000 0.998 50 E CA 1.570 57.973 56.400 0.005 0.000 0.830 50 E CB -0.327 29.375 29.700 0.003 0.000 0.751 50 E HN 0.694 nan 8.360 nan 0.000 0.491 51 A N 0.615 123.438 122.820 0.004 0.000 1.840 51 A HA -0.138 4.182 4.320 -0.000 0.000 0.214 51 A C 2.038 179.626 177.584 0.007 0.000 1.198 51 A CA 1.431 53.471 52.037 0.004 0.000 0.608 51 A CB -0.609 18.392 19.000 0.001 0.000 0.839 51 A HN 0.328 nan 8.150 nan 0.000 0.443 52 E N -0.001 120.203 120.200 0.007 0.000 2.130 52 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 52 E C 1.771 178.383 176.600 0.019 0.000 0.998 52 E CA 1.409 57.816 56.400 0.011 0.000 0.806 52 E CB -0.421 29.286 29.700 0.011 0.000 0.738 52 E HN 0.349 nan 8.360 nan 0.000 0.459 53 V N 1.016 120.940 119.914 0.018 0.000 2.688 53 V HA -0.221 3.899 4.120 -0.000 0.000 0.256 53 V C 2.072 178.181 176.094 0.024 0.000 1.084 53 V CA 1.173 63.487 62.300 0.022 0.000 1.103 53 V CB -0.391 31.441 31.823 0.016 0.000 0.688 53 V HN 0.138 nan 8.190 nan 0.000 0.480 54 V N -0.187 119.738 119.914 0.019 0.000 2.278 54 V HA -0.143 3.977 4.120 -0.000 0.000 0.238 54 V C 2.468 178.576 176.094 0.023 0.000 1.039 54 V CA 1.883 64.194 62.300 0.017 0.000 1.017 54 V CB -0.790 31.040 31.823 0.011 0.000 0.657 54 V HN 0.404 nan 8.190 nan 0.000 0.462 55 R N -0.081 120.431 120.500 0.020 0.000 2.153 55 R HA -0.233 4.107 4.340 -0.000 0.000 0.252 55 R C 2.286 178.617 176.300 0.052 0.000 1.158 55 R CA 2.066 58.180 56.100 0.024 0.000 0.975 55 R CB -0.365 29.939 30.300 0.008 0.000 0.871 55 R HN 0.522 nan 8.270 nan 0.000 0.450 56 L N 0.203 121.459 121.223 0.056 0.000 2.068 56 L HA -0.119 4.221 4.340 -0.000 0.000 0.204 56 L C 2.795 179.715 176.870 0.083 0.000 1.076 56 L CA 1.218 56.112 54.840 0.089 0.000 0.753 56 L CB -0.321 41.783 42.059 0.076 0.000 0.910 56 L HN 0.225 nan 8.230 nan 0.000 0.439 57 R N -0.294 120.238 120.500 0.053 0.000 2.120 57 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 57 R C 2.032 178.342 176.300 0.016 0.000 1.123 57 R CA 1.520 57.642 56.100 0.037 0.000 0.975 57 R CB 0.030 30.347 30.300 0.029 0.000 0.866 57 R HN 0.424 nan 8.270 nan 0.000 0.446 58 E N -0.246 119.968 120.200 0.023 0.000 2.046 58 E HA -0.216 4.134 4.350 -0.000 0.000 0.190 58 E C 1.689 178.281 176.600 -0.014 0.000 0.982 58 E CA 1.001 57.406 56.400 0.008 0.000 0.800 58 E CB -0.626 29.087 29.700 0.022 0.000 0.756 58 E HN 0.426 nan 8.360 nan 0.000 0.449 59 Y N 1.428 121.664 120.300 -0.107 0.000 2.421 59 Y HA -0.118 4.432 4.550 -0.000 0.000 0.292 59 Y C 1.968 177.678 175.900 -0.317 0.000 1.136 59 Y CA 0.595 58.579 58.100 -0.194 0.000 1.255 59 Y CB 0.112 38.467 38.460 -0.175 0.000 0.991 59 Y HN -0.200 nan 8.280 nan 0.000 0.552 60 V N -0.350 119.343 119.914 -0.368 0.000 2.521 60 V HA -0.128 3.992 4.120 -0.000 0.000 0.239 60 V C 2.008 177.986 176.094 -0.193 0.000 1.053 60 V CA 1.532 63.606 62.300 -0.376 0.000 1.073 60 V CB -0.276 31.559 31.823 0.021 0.000 0.746 60 V HN 0.206 nan 8.190 nan 0.000 0.476 61 E N 0.705 120.856 120.200 -0.082 0.000 2.160 61 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 61 E C 0.503 177.054 176.600 -0.082 0.000 0.991 61 E CA 0.836 57.218 56.400 -0.031 0.000 0.810 61 E CB -0.108 29.587 29.700 -0.009 0.000 0.742 61 E HN 0.626 nan 8.360 nan 0.000 0.466 62 N N -0.399 118.202 118.700 -0.165 0.000 2.444 62 N HA 0.121 4.861 4.740 -0.000 0.000 0.262 62 N C -0.523 174.751 175.510 -0.392 0.000 0.974 62 N CA -0.052 52.887 53.050 -0.184 0.000 0.933 62 N CB 1.691 40.105 38.487 -0.121 0.000 1.137 62 N HN -0.113 nan 8.380 nan 0.000 0.498 63 T N -0.032 114.294 114.554 -0.380 0.000 5.358 63 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 63 T C -1.316 173.110 174.700 -0.458 0.000 2.217 63 T CA -0.028 61.694 62.100 -0.629 0.000 3.803 63 T CB -0.474 67.533 68.868 -1.436 0.000 0.254 63 T HN 0.476 nan 8.240 nan 0.000 0.400 64 W N 1.763 122.975 121.300 -0.147 0.000 3.031 64 W HA 0.770 5.430 4.660 -0.000 0.000 0.337 64 W C -0.352 176.131 176.519 -0.060 0.000 1.187 64 W CA -1.229 56.058 57.345 -0.097 0.000 1.166 64 W CB 1.387 30.783 29.460 -0.107 0.000 1.437 64 W HN 0.022 nan 8.180 nan 0.000 0.551 65 K N 1.837 122.366 120.400 0.215 0.000 2.276 65 K HA 0.620 4.940 4.320 -0.000 0.000 0.285 65 K C -0.842 175.830 176.600 0.120 0.000 1.062 65 K CA 0.279 56.640 56.287 0.123 0.000 0.918 65 K CB 0.373 32.922 32.500 0.083 0.000 1.055 65 K HN 0.468 nan 8.250 nan 0.000 0.477 66 L N 2.348 123.647 121.223 0.127 0.000 2.250 66 L HA 0.424 4.764 4.340 -0.000 0.000 0.252 66 L C 0.706 177.689 176.870 0.189 0.000 1.054 66 L CA -1.321 53.602 54.840 0.138 0.000 0.856 66 L CB 1.102 43.248 42.059 0.145 0.000 1.443 66 L HN 0.735 nan 8.230 nan 0.000 0.427 67 E N 0.605 120.966 120.200 0.268 0.000 3.663 67 E HA -0.348 4.002 4.350 -0.000 0.000 0.395 67 E C 1.195 177.867 176.600 0.119 0.000 1.614 67 E CA 1.631 58.179 56.400 0.246 0.000 1.871 67 E CB -1.067 28.711 29.700 0.130 0.000 1.668 67 E HN 0.989 nan 8.360 nan 0.000 0.410 68 G N 0.838 109.650 108.800 0.021 0.000 2.907 68 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.235 68 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.235 68 G C 1.310 176.214 174.900 0.006 0.000 1.198 68 G CA 1.967 47.057 45.100 -0.017 0.000 0.766 68 G HN 0.688 nan 8.290 nan 0.000 0.763 69 E N 0.012 120.231 120.200 0.032 0.000 2.147 69 E HA -0.178 4.172 4.350 -0.000 0.000 0.199 69 E C 2.529 179.164 176.600 0.060 0.000 1.005 69 E CA 1.174 57.596 56.400 0.037 0.000 0.810 69 E CB -0.251 29.472 29.700 0.039 0.000 0.736 69 E HN 0.489 nan 8.360 nan 0.000 0.460 70 L N 0.477 121.766 121.223 0.110 0.000 1.971 70 L HA -0.282 4.058 4.340 -0.000 0.000 0.215 70 L C 2.704 179.669 176.870 0.159 0.000 1.072 70 L CA 1.890 56.823 54.840 0.155 0.000 0.758 70 L CB -0.270 41.947 42.059 0.262 0.000 0.889 70 L HN 0.184 nan 8.230 nan 0.000 0.433 71 R N -0.300 120.292 120.500 0.154 0.000 2.103 71 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 71 R C 2.287 178.598 176.300 0.018 0.000 1.142 71 R CA 1.444 57.577 56.100 0.055 0.000 0.960 71 R CB -0.724 29.483 30.300 -0.155 0.000 0.858 71 R HN 0.517 nan 8.270 nan 0.000 0.439 72 A N 1.194 124.017 122.820 0.005 0.000 1.948 72 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 72 A C 2.087 179.675 177.584 0.006 0.000 1.177 72 A CA 1.874 53.910 52.037 -0.002 0.000 0.636 72 A CB -0.464 18.536 19.000 0.000 0.000 0.815 72 A HN 0.503 nan 8.150 nan 0.000 0.449 73 E N -0.491 119.723 120.200 0.023 0.000 2.016 73 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 73 E C 1.949 178.555 176.600 0.010 0.000 0.985 73 E CA 1.232 57.643 56.400 0.019 0.000 0.802 73 E CB -0.148 29.570 29.700 0.030 0.000 0.762 73 E HN 0.275 nan 8.360 nan 0.000 0.448 74 V N 1.707 121.636 119.914 0.026 0.000 2.231 74 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 74 V C 2.534 178.615 176.094 -0.022 0.000 1.054 74 V CA 2.135 64.442 62.300 0.012 0.000 1.015 74 V CB -1.024 30.828 31.823 0.048 0.000 0.638 74 V HN 0.500 nan 8.190 nan 0.000 0.444 75 A N -0.343 122.465 122.820 -0.020 0.000 1.986 75 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 75 A C 2.370 179.923 177.584 -0.050 0.000 1.171 75 A CA 2.369 54.379 52.037 -0.045 0.000 0.640 75 A CB -0.727 18.251 19.000 -0.037 0.000 0.811 75 A HN 0.636 nan 8.150 nan 0.000 0.451 76 A N 0.383 123.184 122.820 -0.032 0.000 1.841 76 A HA -0.181 4.139 4.320 -0.000 0.000 0.214 76 A C 1.985 179.547 177.584 -0.038 0.000 1.195 76 A CA 1.525 53.545 52.037 -0.029 0.000 0.611 76 A CB -0.709 18.282 19.000 -0.014 0.000 0.835 76 A HN 0.568 nan 8.150 nan 0.000 0.443 77 N N 0.365 119.044 118.700 -0.034 0.000 2.021 77 N HA -0.206 4.534 4.740 -0.000 0.000 0.198 77 N C 1.793 177.260 175.510 -0.070 0.000 1.041 77 N CA 1.998 55.026 53.050 -0.037 0.000 0.862 77 N CB -0.626 37.845 38.487 -0.027 0.000 1.048 77 N HN 0.548 nan 8.380 nan 0.000 0.427 78 I N 1.461 121.954 120.570 -0.128 0.000 2.145 78 I HA -0.332 3.838 4.170 -0.000 0.000 0.244 78 I C 2.618 178.629 176.117 -0.177 0.000 1.075 78 I CA 1.367 62.513 61.300 -0.257 0.000 1.332 78 I CB -0.305 37.444 38.000 -0.417 0.000 1.033 78 I HN 0.245 nan 8.210 nan 0.000 0.410 79 K N 1.184 121.514 120.400 -0.115 0.000 2.001 79 K HA -0.279 4.041 4.320 -0.000 0.000 0.214 79 K C 2.374 178.948 176.600 -0.043 0.000 1.050 79 K CA 1.852 58.097 56.287 -0.070 0.000 0.934 79 K CB -0.250 32.221 32.500 -0.049 0.000 0.718 79 K HN 0.117 nan 8.250 nan 0.000 0.443 80 R N 0.802 121.281 120.500 -0.034 0.000 2.134 80 R HA -0.202 4.138 4.340 -0.000 0.000 0.248 80 R C 2.342 178.638 176.300 -0.006 0.000 1.143 80 R CA 2.044 58.135 56.100 -0.015 0.000 0.957 80 R CB -0.529 29.765 30.300 -0.010 0.000 0.867 80 R HN 0.293 nan 8.270 nan 0.000 0.441 81 L N -0.010 121.207 121.223 -0.009 0.000 2.051 81 L HA -0.268 4.072 4.340 -0.000 0.000 0.214 81 L C 2.639 179.523 176.870 0.023 0.000 1.076 81 L CA 1.759 56.610 54.840 0.018 0.000 0.758 81 L CB -0.354 41.726 42.059 0.034 0.000 0.890 81 L HN 0.363 nan 8.230 nan 0.000 0.433 82 M N -1.254 118.350 119.600 0.006 0.000 2.388 82 M HA -0.113 4.367 4.480 -0.000 0.000 0.265 82 M C 1.553 177.857 176.300 0.006 0.000 1.088 82 M CA 1.095 56.400 55.300 0.009 0.000 1.134 82 M CB -0.257 32.343 32.600 -0.000 0.000 1.384 82 M HN 0.179 nan 8.290 nan 0.000 0.447 83 D N 1.338 121.739 120.400 0.001 0.000 2.224 83 D HA 0.037 4.677 4.640 -0.000 0.000 0.205 83 D C 0.849 177.154 176.300 0.008 0.000 0.965 83 D CA 0.861 54.862 54.000 0.002 0.000 0.852 83 D CB 0.106 40.905 40.800 -0.002 0.000 0.947 83 D HN 0.427 nan 8.370 nan 0.000 0.494 84 I N -3.086 117.492 120.570 0.013 0.000 2.607 84 I HA 0.483 4.653 4.170 -0.000 0.000 0.305 84 I C 1.675 177.807 176.117 0.025 0.000 0.995 84 I CA -0.934 60.376 61.300 0.018 0.000 1.148 84 I CB 1.656 39.667 38.000 0.019 0.000 1.323 84 I HN -0.167 nan 8.210 nan 0.000 0.461 85 G N 2.725 111.541 108.800 0.027 0.000 2.802 85 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.222 85 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.222 85 G C 0.738 175.667 174.900 0.049 0.000 1.248 85 G CA 1.130 46.252 45.100 0.036 0.000 0.787 85 G HN 1.086 nan 8.290 nan 0.000 0.643 86 C N -0.876 118.461 119.300 0.062 0.000 1.365 86 C HA -0.229 4.231 4.460 -0.000 0.000 0.200 86 C C 1.524 176.582 174.990 0.112 0.000 0.807 86 C CA 0.016 59.086 59.018 0.087 0.000 3.459 86 C CB -1.769 26.012 27.740 0.068 0.000 2.073 86 C HN 0.660 nan 8.230 nan 0.000 0.195 87 Y N 4.574 124.884 120.300 0.018 0.000 2.114 87 Y HA -0.146 4.404 4.550 -0.000 0.000 0.284 87 Y C 2.340 178.249 175.900 0.015 0.000 1.143 87 Y CA 2.536 60.643 58.100 0.011 0.000 1.135 87 Y CB -0.440 38.022 38.460 0.004 0.000 0.980 87 Y HN 0.840 nan 8.280 nan 0.000 0.499 88 R N 0.072 120.624 120.500 0.087 0.000 2.103 88 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 88 R C 2.438 178.738 176.300 -0.000 0.000 1.142 88 R CA 1.950 58.051 56.100 0.001 0.000 0.960 88 R CB -1.054 29.312 30.300 0.111 0.000 0.858 88 R HN 0.534 nan 8.270 nan 0.000 0.439 89 G N 0.519 109.350 108.800 0.051 0.000 2.422 89 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 89 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 89 G C 1.275 176.181 174.900 0.010 0.000 1.140 89 G CA 0.630 45.775 45.100 0.076 0.000 0.775 89 G HN 0.309 nan 8.290 nan 0.000 0.545 90 L N 0.589 121.762 121.223 -0.084 0.000 2.056 90 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 90 L C 2.875 179.638 176.870 -0.179 0.000 1.078 90 L CA 1.349 56.116 54.840 -0.123 0.000 0.749 90 L CB -0.257 41.709 42.059 -0.156 0.000 0.901 90 L HN 0.008 nan 8.230 nan 0.000 0.433 91 R N -0.892 119.414 120.500 -0.324 0.000 2.091 91 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 91 R C 2.249 178.413 176.300 -0.227 0.000 1.136 91 R CA 1.463 57.364 56.100 -0.331 0.000 0.959 91 R CB -1.443 28.587 30.300 -0.450 0.000 0.856 91 R HN 0.555 nan 8.270 nan 0.000 0.437 92 H N 0.572 119.575 119.070 -0.111 0.000 2.387 92 H HA 0.033 4.589 4.556 -0.000 0.000 0.299 92 H C 2.179 177.472 175.328 -0.059 0.000 1.090 92 H CA 1.115 57.122 56.048 -0.068 0.000 1.332 92 H CB 0.105 29.836 29.762 -0.051 0.000 1.386 92 H HN 0.176 nan 8.280 nan 0.000 0.516 93 R N 0.240 120.768 120.500 0.047 0.000 2.081 93 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 93 R C 2.431 178.725 176.300 -0.010 0.000 1.131 93 R CA 0.931 57.038 56.100 0.012 0.000 0.960 93 R CB 0.177 30.473 30.300 -0.007 0.000 0.856 93 R HN 0.197 nan 8.270 nan 0.000 0.436 94 R N -1.251 119.225 120.500 -0.040 0.000 2.072 94 R HA 0.046 4.386 4.340 -0.000 0.000 0.221 94 R C 1.678 177.956 176.300 -0.036 0.000 1.166 94 R CA 1.681 57.755 56.100 -0.043 0.000 0.917 94 R CB -0.696 29.564 30.300 -0.067 0.000 0.815 94 R HN 0.484 nan 8.270 nan 0.000 0.444 95 G N -0.618 108.147 108.800 -0.059 0.000 3.290 95 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.220 95 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.220 95 G C -0.183 174.677 174.900 -0.067 0.000 0.940 95 G CA -0.535 44.537 45.100 -0.047 0.000 0.884 95 G HN 0.046 nan 8.290 nan 0.000 0.649 96 L N 2.419 123.587 121.223 -0.091 0.000 2.395 96 L HA 0.446 4.786 4.340 -0.000 0.000 0.269 96 L C -1.391 175.407 176.870 -0.120 0.000 1.133 96 L CA -2.175 52.613 54.840 -0.086 0.000 0.812 96 L CB 0.467 42.479 42.059 -0.077 0.000 1.125 96 L HN -0.073 nan 8.230 nan 0.000 0.452 97 P HA -0.096 nan 4.420 nan 0.000 0.266 97 P C 0.381 177.607 177.300 -0.123 0.000 1.180 97 P CA 0.077 63.124 63.100 -0.090 0.000 0.765 97 P CB 0.986 32.660 31.700 -0.043 0.000 0.806 98 V N 3.392 123.219 119.914 -0.145 0.000 2.581 98 V HA 0.003 4.123 4.120 -0.000 0.000 0.240 98 V C 1.728 177.814 176.094 -0.014 0.000 1.054 98 V CA 1.079 63.291 62.300 -0.147 0.000 1.076 98 V CB -0.781 30.896 31.823 -0.243 0.000 0.748 98 V HN 0.473 nan 8.190 nan 0.000 0.474 99 R N 2.029 122.524 120.500 -0.009 0.000 5.015 99 R HA 0.253 4.593 4.340 -0.000 0.000 0.181 99 R C 0.939 177.258 176.300 0.031 0.000 2.160 99 R CA 0.555 56.668 56.100 0.022 0.000 1.752 99 R CB -1.094 29.212 30.300 0.011 0.000 1.324 99 R HN 0.480 nan 8.270 nan 0.000 0.820 100 G N 1.978 110.814 108.800 0.060 0.000 2.193 100 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.232 100 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.232 100 G C -0.538 174.379 174.900 0.029 0.000 0.628 100 G CA 0.143 45.277 45.100 0.057 0.000 1.056 100 G HN 0.503 nan 8.290 nan 0.000 0.328 101 Q N -0.455 119.360 119.800 0.025 0.000 2.501 101 Q HA 0.588 4.928 4.340 -0.000 0.000 0.288 101 Q C 0.260 176.267 176.000 0.013 0.000 1.051 101 Q CA -1.209 54.602 55.803 0.012 0.000 0.788 101 Q CB 1.467 30.207 28.738 0.003 0.000 1.469 101 Q HN 0.764 nan 8.270 nan 0.000 0.416 102 R N -0.384 120.121 120.500 0.007 0.000 2.449 102 R HA 0.184 4.524 4.340 -0.000 0.000 0.296 102 R C 0.104 176.407 176.300 0.004 0.000 1.047 102 R CA 0.323 56.427 56.100 0.007 0.000 1.018 102 R CB -0.234 30.068 30.300 0.003 0.000 0.962 102 R HN 0.692 nan 8.270 nan 0.000 0.428 103 T N -0.385 114.173 114.554 0.007 0.000 3.243 103 T HA 0.171 4.521 4.350 -0.000 0.000 0.264 103 T C 1.012 175.712 174.700 0.001 0.000 1.000 103 T CA -0.612 61.489 62.100 0.002 0.000 0.901 103 T CB 0.073 68.942 68.868 0.002 0.000 1.083 103 T HN 0.756 nan 8.240 nan 0.000 0.559 104 R N 0.778 121.279 120.500 0.002 0.000 2.282 104 R HA 0.184 4.524 4.340 -0.000 0.000 0.195 104 R C 0.602 176.902 176.300 -0.001 0.000 0.909 104 R CA 0.975 57.076 56.100 0.001 0.000 1.039 104 R CB 0.393 30.695 30.300 0.002 0.000 1.015 104 R HN 0.574 nan 8.270 nan 0.000 0.513 105 T N -2.025 112.528 114.554 -0.001 0.000 2.574 105 T HA 0.177 4.527 4.350 -0.000 0.000 0.224 105 T C -0.622 174.076 174.700 -0.003 0.000 0.792 105 T CA -0.852 61.246 62.100 -0.002 0.000 1.317 105 T CB -0.249 68.618 68.868 -0.002 0.000 1.590 105 T HN 0.045 nan 8.240 nan 0.000 0.456 106 N N 2.077 120.775 118.700 -0.003 0.000 1.994 106 N HA 0.145 4.885 4.740 -0.000 0.000 0.282 106 N C 0.146 175.653 175.510 -0.006 0.000 1.372 106 N CA 0.698 53.745 53.050 -0.004 0.000 0.983 106 N CB -0.217 38.267 38.487 -0.004 0.000 1.390 106 N HN 0.864 nan 8.380 nan 0.000 0.481 107 A N 1.794 124.609 122.820 -0.007 0.000 2.504 107 A HA 0.158 4.478 4.320 -0.000 0.000 0.263 107 A C 1.396 178.973 177.584 -0.011 0.000 0.885 107 A CA -0.479 51.552 52.037 -0.011 0.000 1.086 107 A CB 0.483 19.475 19.000 -0.012 0.000 1.203 107 A HN 0.218 nan 8.150 nan 0.000 0.496 108 R N 0.135 120.630 120.500 -0.009 0.000 2.073 108 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 108 R C 1.790 178.085 176.300 -0.008 0.000 1.134 108 R CA 2.090 58.185 56.100 -0.008 0.000 0.952 108 R CB -1.617 28.680 30.300 -0.006 0.000 0.850 108 R HN 0.415 nan 8.270 nan 0.000 0.433 109 T N 0.971 115.520 114.554 -0.008 0.000 2.721 109 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 109 T C 1.900 176.596 174.700 -0.008 0.000 1.038 109 T CA 2.071 64.166 62.100 -0.007 0.000 1.145 109 T CB -0.134 68.730 68.868 -0.007 0.000 0.858 109 T HN 0.136 nan 8.240 nan 0.000 0.459 110 R N 0.469 120.962 120.500 -0.012 0.000 2.156 110 R HA 0.202 4.542 4.340 -0.000 0.000 0.207 110 R C 2.119 178.409 176.300 -0.017 0.000 1.040 110 R CA 0.927 57.017 56.100 -0.017 0.000 1.013 110 R CB 0.149 30.430 30.300 -0.031 0.000 0.931 110 R HN 0.231 nan 8.270 nan 0.000 0.465 111 K N -0.823 119.568 120.400 -0.015 0.000 2.314 111 K HA 0.253 4.573 4.320 -0.000 0.000 0.198 111 K C 0.696 177.290 176.600 -0.009 0.000 1.045 111 K CA 0.567 56.846 56.287 -0.014 0.000 0.988 111 K CB 0.506 32.998 32.500 -0.014 0.000 0.783 111 K HN 0.323 nan 8.250 nan 0.000 0.484 112 G N 1.444 110.240 108.800 -0.008 0.000 2.484 112 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.225 112 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.225 112 G C -2.659 172.237 174.900 -0.005 0.000 1.250 112 G CA -0.949 44.148 45.100 -0.006 0.000 0.926 112 G HN 0.022 nan 8.290 nan 0.000 0.581 113 P HA 0.427 nan 4.420 nan 0.000 0.271 113 P C -0.105 177.193 177.300 -0.004 0.000 1.218 113 P CA -0.191 62.907 63.100 -0.004 0.000 0.780 113 P CB 0.383 32.081 31.700 -0.004 0.000 0.901 114 R N 2.091 122.588 120.500 -0.004 0.000 2.401 114 R HA 0.125 4.465 4.340 -0.000 0.000 0.299 114 R C 0.053 176.351 176.300 -0.004 0.000 1.064 114 R CA -0.137 55.961 56.100 -0.004 0.000 1.000 114 R CB 0.156 30.454 30.300 -0.003 0.000 0.973 114 R HN 0.255 nan 8.270 nan 0.000 0.438 115 K N 2.122 122.520 120.400 -0.004 0.000 3.001 115 K HA 0.083 4.403 4.320 -0.000 0.000 0.257 115 K C -0.397 176.201 176.600 -0.003 0.000 1.290 115 K CA 0.011 56.296 56.287 -0.003 0.000 1.252 115 K CB 0.382 32.880 32.500 -0.004 0.000 1.656 115 K HN 0.484 nan 8.250 nan 0.000 0.351 116 T N 0.128 114.680 114.554 -0.003 0.000 2.923 116 T HA 0.035 4.385 4.350 -0.000 0.000 0.309 116 T C 0.546 175.245 174.700 -0.002 0.000 1.059 116 T CA 0.069 62.167 62.100 -0.002 0.000 1.133 116 T CB 0.341 69.208 68.868 -0.002 0.000 1.053 116 T HN 0.024 nan 8.240 nan 0.000 0.530 117 V N 0.466 120.379 119.914 -0.002 0.000 3.084 117 V HA 0.846 4.966 4.120 -0.000 0.000 0.311 117 V C -0.037 176.056 176.094 -0.001 0.000 1.311 117 V CA -1.480 60.819 62.300 -0.002 0.000 1.062 117 V CB 1.891 33.713 31.823 -0.002 0.000 1.113 117 V HN 1.030 nan 8.190 nan 0.000 0.468 118 A N -0.322 122.498 122.820 -0.001 0.000 2.290 118 A HA 0.898 5.218 4.320 -0.000 0.000 0.310 118 A C 0.124 177.708 177.584 -0.001 0.000 1.202 118 A CA 0.321 52.358 52.037 -0.001 0.000 0.837 118 A CB 0.645 19.645 19.000 -0.001 0.000 1.139 118 A HN 1.388 nan 8.150 nan 0.000 0.509 119 G N 0.583 109.382 108.800 -0.001 0.000 2.949 119 G HA2 0.519 4.479 3.960 -0.000 0.000 0.285 119 G HA3 0.519 4.479 3.960 -0.000 0.000 0.285 119 G C -0.506 174.394 174.900 -0.000 0.000 1.395 119 G CA -0.924 44.175 45.100 -0.001 0.000 0.901 119 G HN 0.834 nan 8.290 nan 0.000 0.519 120 K N -0.577 119.822 120.400 -0.000 0.000 2.558 120 K HA -0.050 4.270 4.320 -0.000 0.000 0.269 120 K C -0.579 176.021 176.600 -0.000 0.000 0.999 120 K CA 0.839 57.125 56.287 -0.000 0.000 1.103 120 K CB 0.155 32.655 32.500 -0.000 0.000 0.800 120 K HN 0.396 nan 8.250 nan 0.000 0.475 121 K N 3.260 123.660 120.400 -0.000 0.000 2.690 121 K HA 0.292 4.612 4.320 -0.000 0.000 0.243 121 K C -0.824 175.776 176.600 -0.000 0.000 0.982 121 K CA -0.377 55.910 56.287 -0.000 0.000 0.955 121 K CB 0.943 33.443 32.500 -0.000 0.000 1.185 121 K HN 0.595 nan 8.250 nan 0.000 0.467 122 K N 0.974 121.374 120.400 -0.000 0.000 1.266 122 K HA 0.285 4.605 4.320 -0.000 0.000 0.084 122 K C -1.501 175.099 176.600 -0.000 0.000 2.319 122 K CA 0.838 57.125 56.287 -0.000 0.000 0.984 122 K CB -0.145 32.355 32.500 -0.000 0.000 2.557 122 K HN 0.394 nan 8.250 nan 0.000 0.330 123 A N 0.855 123.674 122.820 -0.000 0.000 2.587 123 A HA 0.763 5.083 4.320 -0.000 0.000 0.293 123 A C -2.677 174.906 177.584 -0.000 0.000 1.087 123 A CA -1.160 50.877 52.037 -0.000 0.000 0.692 123 A CB 0.656 19.656 19.000 -0.000 0.000 1.291 123 A HN 0.022 nan 8.150 nan 0.000 0.407 124 P HA 0.251 nan 4.420 nan 0.000 0.258 124 P C -0.062 177.238 177.300 -0.001 0.000 1.187 124 P CA 0.220 63.319 63.100 -0.001 0.000 0.767 124 P CB 0.345 32.045 31.700 -0.001 0.000 0.770 125 R N 2.010 122.510 120.500 -0.001 0.000 2.694 125 R HA 0.177 4.517 4.340 -0.000 0.000 0.334 125 R C 0.322 176.621 176.300 -0.001 0.000 1.143 125 R CA -0.300 55.800 56.100 -0.001 0.000 1.073 125 R CB -0.344 29.956 30.300 -0.001 0.000 1.366 125 R HN 0.326 nan 8.270 nan 0.000 0.577 126 K N 0.000 120.400 120.400 -0.001 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 126 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543