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 2hhh_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 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 19.001 19.000 0.001 0.000 0.831 3 R N 1.342 121.845 120.500 0.005 0.000 2.605 3 R HA 0.314 4.654 4.340 0.000 0.000 0.271 3 R C 0.083 176.395 176.300 0.020 0.000 1.418 3 R CA 0.238 56.344 56.100 0.011 0.000 1.102 3 R CB -0.623 29.683 30.300 0.010 0.000 1.131 3 R HN 0.605 nan 8.270 nan 0.000 0.554 4 I N 1.160 121.746 120.570 0.027 0.000 6.424 4 I HA 0.211 4.381 4.170 0.000 0.000 0.182 4 I C 0.972 177.116 176.117 0.045 0.000 0.947 4 I CA -0.908 60.415 61.300 0.038 0.000 1.981 4 I CB -0.398 37.631 38.000 0.048 0.000 1.368 4 I HN 0.428 nan 8.210 nan 0.000 0.516 5 A N 0.982 123.838 122.820 0.060 0.000 2.641 5 A HA 0.019 4.339 4.320 0.000 0.000 0.228 5 A C 0.944 178.563 177.584 0.058 0.000 1.049 5 A CA 0.525 52.602 52.037 0.068 0.000 0.779 5 A CB -0.962 18.090 19.000 0.086 0.000 0.947 5 A HN 0.890 nan 8.150 nan 0.000 0.498 6 G N 0.706 109.539 108.800 0.055 0.000 2.641 6 G HA2 0.381 4.341 3.960 0.000 0.000 0.293 6 G HA3 0.381 4.341 3.960 0.000 0.000 0.293 6 G C 0.784 175.708 174.900 0.041 0.000 0.541 6 G CA 1.237 46.364 45.100 0.044 0.000 1.196 6 G HN 2.626 nan 8.290 nan 0.000 0.237 7 V N -1.713 118.220 119.914 0.032 0.000 5.658 7 V HA -0.180 3.940 4.120 0.000 0.000 0.312 7 V C -0.136 175.979 176.094 0.035 0.000 0.480 7 V CA 1.489 63.805 62.300 0.027 0.000 0.684 7 V CB -2.325 29.510 31.823 0.019 0.000 0.426 7 V HN 0.741 nan 8.190 nan 0.000 1.241 8 E N 1.113 121.337 120.200 0.041 0.000 2.235 8 E HA 0.894 5.244 4.350 0.000 0.000 0.265 8 E C -0.231 176.386 176.600 0.029 0.000 0.940 8 E CA -0.526 55.902 56.400 0.048 0.000 0.819 8 E CB 2.226 31.966 29.700 0.066 0.000 1.206 8 E HN 0.806 nan 8.360 nan 0.000 0.409 9 I N -0.370 120.212 120.570 0.020 0.000 2.678 9 I HA 0.193 4.363 4.170 0.000 0.000 0.269 9 I C -2.636 173.444 176.117 -0.062 0.000 1.323 9 I CA -1.600 59.694 61.300 -0.012 0.000 0.982 9 I CB 0.982 38.977 38.000 -0.008 0.000 1.321 9 I HN 0.095 nan 8.210 nan 0.000 0.519 10 P HA 0.637 nan 4.420 nan 0.000 0.297 10 P C -0.759 176.416 177.300 -0.209 0.000 1.319 10 P CA -0.371 62.572 63.100 -0.262 0.000 0.810 10 P CB 2.165 33.731 31.700 -0.223 0.000 0.947 11 R N 2.945 123.302 120.500 -0.237 0.000 2.739 11 R HA 0.311 4.651 4.340 0.000 0.000 0.271 11 R C -0.167 176.060 176.300 -0.123 0.000 1.010 11 R CA -0.518 55.498 56.100 -0.140 0.000 0.897 11 R CB 0.994 31.242 30.300 -0.086 0.000 1.236 11 R HN 0.456 nan 8.270 nan 0.000 0.466 12 N N 1.690 120.344 118.700 -0.076 0.000 2.776 12 N HA -0.157 4.583 4.740 0.000 0.000 0.249 12 N C -1.734 173.745 175.510 -0.051 0.000 1.111 12 N CA 1.333 54.352 53.050 -0.052 0.000 0.711 12 N CB -0.299 38.163 38.487 -0.043 0.000 1.065 12 N HN 0.594 nan 8.380 nan 0.000 0.556 13 K N 0.700 121.064 120.400 -0.061 0.000 2.589 13 K HA 0.221 4.541 4.320 0.000 0.000 0.253 13 K C -0.534 176.052 176.600 -0.023 0.000 0.974 13 K CA -0.671 55.592 56.287 -0.040 0.000 0.835 13 K CB 1.595 34.059 32.500 -0.059 0.000 1.272 13 K HN 0.138 nan 8.250 nan 0.000 0.444 14 R N 1.675 122.176 120.500 0.001 0.000 3.058 14 R HA -0.182 4.158 4.340 0.000 0.000 0.231 14 R C 1.472 177.781 176.300 0.014 0.000 0.791 14 R CA -0.020 56.087 56.100 0.011 0.000 1.034 14 R CB -0.172 30.141 30.300 0.022 0.000 0.950 14 R HN 0.439 nan 8.270 nan 0.000 0.386 15 V N 3.717 123.640 119.914 0.015 0.000 2.226 15 V HA -0.436 3.684 4.120 0.000 0.000 0.254 15 V C 1.957 178.076 176.094 0.040 0.000 1.065 15 V CA 2.406 64.719 62.300 0.023 0.000 1.039 15 V CB -0.763 31.081 31.823 0.034 0.000 0.653 15 V HN 0.933 nan 8.190 nan 0.000 0.450 16 D N 0.708 121.136 120.400 0.047 0.000 2.321 16 D HA -0.259 4.381 4.640 0.000 0.000 0.194 16 D C 1.860 178.201 176.300 0.068 0.000 1.013 16 D CA 2.128 56.160 54.000 0.053 0.000 0.863 16 D CB -1.367 39.459 40.800 0.043 0.000 1.011 16 D HN 0.274 nan 8.370 nan 0.000 0.457 17 V N 1.307 121.267 119.914 0.078 0.000 2.222 17 V HA -0.340 3.780 4.120 0.000 0.000 0.252 17 V C 2.660 178.889 176.094 0.224 0.000 1.060 17 V CA 2.787 65.171 62.300 0.139 0.000 1.027 17 V CB -1.333 30.576 31.823 0.142 0.000 0.644 17 V HN 0.549 nan 8.190 nan 0.000 0.448 18 A N -0.042 122.840 122.820 0.103 0.000 1.941 18 A HA -0.338 3.982 4.320 0.000 0.000 0.220 18 A C 2.101 179.772 177.584 0.144 0.000 1.407 18 A CA 2.865 54.892 52.037 -0.017 0.000 0.766 18 A CB -1.182 17.768 19.000 -0.083 0.000 0.838 18 A HN 0.536 nan 8.150 nan 0.000 0.482 19 L N -0.853 120.422 121.223 0.087 0.000 2.198 19 L HA -0.326 4.014 4.340 0.000 0.000 0.218 19 L C 2.686 179.622 176.870 0.110 0.000 1.084 19 L CA 2.035 56.929 54.840 0.090 0.000 0.779 19 L CB -1.410 40.693 42.059 0.073 0.000 0.890 19 L HN 0.560 nan 8.230 nan 0.000 0.439 20 T N -1.511 113.128 114.554 0.142 0.000 2.699 20 T HA -0.248 4.102 4.350 0.000 0.000 0.268 20 T C 1.546 176.302 174.700 0.093 0.000 1.036 20 T CA 1.576 63.722 62.100 0.077 0.000 1.147 20 T CB -0.450 68.454 68.868 0.061 0.000 0.862 20 T HN 0.270 nan 8.240 nan 0.000 0.446 21 Y N 1.031 121.323 120.300 -0.013 0.000 2.538 21 Y HA 0.077 4.627 4.550 0.000 0.000 0.287 21 Y C 1.116 177.027 175.900 0.019 0.000 1.157 21 Y CA -0.356 57.747 58.100 0.004 0.000 1.338 21 Y CB -1.034 37.433 38.460 0.011 0.000 0.970 21 Y HN 0.289 nan 8.280 nan 0.000 0.564 22 I N -0.996 119.662 120.570 0.148 0.000 2.581 22 I HA -0.114 4.056 4.170 0.000 0.000 0.288 22 I C 1.168 177.329 176.117 0.073 0.000 1.047 22 I CA -0.456 60.910 61.300 0.109 0.000 1.374 22 I CB 0.534 38.581 38.000 0.078 0.000 1.423 22 I HN -0.044 nan 8.210 nan 0.000 0.549 23 Y N 4.038 124.338 120.300 -0.000 0.000 2.716 23 Y HA -0.061 4.489 4.550 0.000 0.000 0.302 23 Y C 1.612 177.485 175.900 -0.044 0.000 1.160 23 Y CA 0.976 59.063 58.100 -0.021 0.000 1.362 23 Y CB -0.008 38.446 38.460 -0.010 0.000 0.988 23 Y HN 0.591 nan 8.280 nan 0.000 0.546 24 G N -0.663 108.020 108.800 -0.195 0.000 3.695 24 G HA2 0.253 4.213 3.960 0.000 0.000 0.277 24 G HA3 0.253 4.213 3.960 0.000 0.000 0.277 24 G C -0.200 174.490 174.900 -0.350 0.000 1.001 24 G CA -0.209 44.711 45.100 -0.301 0.000 0.837 24 G HN 0.188 nan 8.290 nan 0.000 0.492 25 I N 1.320 121.726 120.570 -0.273 0.000 2.466 25 I HA 0.573 4.743 4.170 0.000 0.000 0.289 25 I C 0.114 176.101 176.117 -0.216 0.000 1.026 25 I CA -0.954 60.168 61.300 -0.297 0.000 1.078 25 I CB 2.258 40.124 38.000 -0.223 0.000 1.249 25 I HN 0.023 nan 8.210 nan 0.000 0.429 26 G N 3.703 112.360 108.800 -0.238 0.000 2.481 26 G HA2 0.326 4.286 3.960 0.000 0.000 0.315 26 G HA3 0.326 4.286 3.960 0.000 0.000 0.315 26 G C 0.510 175.331 174.900 -0.133 0.000 1.231 26 G CA -0.407 44.594 45.100 -0.165 0.000 0.968 26 G HN 0.488 nan 8.290 nan 0.000 0.482 27 K N 0.686 121.036 120.400 -0.083 0.000 2.250 27 K HA -0.371 3.949 4.320 0.000 0.000 0.217 27 K C 2.645 179.214 176.600 -0.052 0.000 1.010 27 K CA 2.179 58.437 56.287 -0.050 0.000 0.937 27 K CB -0.987 31.491 32.500 -0.037 0.000 0.892 27 K HN 0.648 nan 8.250 nan 0.000 0.481 28 A N 1.091 123.868 122.820 -0.071 0.000 1.908 28 A HA -0.266 4.054 4.320 0.000 0.000 0.211 28 A C 2.201 179.747 177.584 -0.063 0.000 1.225 28 A CA 2.461 54.462 52.037 -0.059 0.000 0.689 28 A CB -0.886 18.069 19.000 -0.075 0.000 0.843 28 A HN 0.437 nan 8.150 nan 0.000 0.472 29 R N -0.838 119.560 120.500 -0.170 0.000 2.159 29 R HA -0.301 4.039 4.340 0.000 0.000 0.249 29 R C 2.448 178.706 176.300 -0.069 0.000 1.136 29 R CA 1.767 57.711 56.100 -0.259 0.000 0.951 29 R CB -0.945 28.797 30.300 -0.930 0.000 0.876 29 R HN 0.633 nan 8.270 nan 0.000 0.440 30 A N 1.602 124.359 122.820 -0.105 0.000 1.882 30 A HA -0.312 4.008 4.320 0.000 0.000 0.220 30 A C 2.009 179.655 177.584 0.103 0.000 1.253 30 A CA 2.281 54.330 52.037 0.020 0.000 0.664 30 A CB -0.652 18.348 19.000 0.000 0.000 0.838 30 A HN 0.356 nan 8.150 nan 0.000 0.460 31 K N -0.901 119.541 120.400 0.071 0.000 2.152 31 K HA -0.200 4.120 4.320 0.000 0.000 0.206 31 K C 2.105 178.781 176.600 0.127 0.000 1.048 31 K CA 1.504 57.840 56.287 0.082 0.000 0.933 31 K CB -0.140 32.392 32.500 0.053 0.000 0.721 31 K HN 0.768 nan 8.250 nan 0.000 0.447 32 E N 0.568 120.877 120.200 0.181 0.000 2.152 32 E HA -0.144 4.206 4.350 0.000 0.000 0.192 32 E C 1.865 178.692 176.600 0.378 0.000 0.983 32 E CA 0.812 57.371 56.400 0.266 0.000 0.818 32 E CB 0.066 29.979 29.700 0.354 0.000 0.758 32 E HN 0.321 nan 8.360 nan 0.000 0.467 33 A N 0.980 124.105 122.820 0.510 0.000 1.854 33 A HA -0.064 4.256 4.320 0.000 0.000 0.214 33 A C 2.103 179.863 177.584 0.292 0.000 1.192 33 A CA 0.766 53.172 52.037 0.615 0.000 0.611 33 A CB -0.567 18.804 19.000 0.619 0.000 0.832 33 A HN 0.289 nan 8.150 nan 0.000 0.442 34 L N -0.516 120.831 121.223 0.206 0.000 2.456 34 L HA -0.115 4.225 4.340 0.000 0.000 0.224 34 L C 2.376 179.288 176.870 0.069 0.000 1.148 34 L CA 1.266 56.175 54.840 0.115 0.000 0.825 34 L CB -0.361 41.753 42.059 0.093 0.000 0.937 34 L HN 0.502 nan 8.230 nan 0.000 0.450 35 E N 0.908 121.153 120.200 0.075 0.000 2.060 35 E HA -0.134 4.216 4.350 0.000 0.000 0.189 35 E C 2.073 178.661 176.600 -0.019 0.000 0.974 35 E CA 1.192 57.612 56.400 0.034 0.000 0.808 35 E CB 0.201 29.932 29.700 0.052 0.000 0.768 35 E HN 0.256 nan 8.360 nan 0.000 0.453 36 K N -0.750 119.610 120.400 -0.067 0.000 2.167 36 K HA 0.036 4.356 4.320 0.000 0.000 0.203 36 K C 1.618 178.104 176.600 -0.191 0.000 1.052 36 K CA 1.422 57.584 56.287 -0.209 0.000 0.956 36 K CB 0.120 32.315 32.500 -0.508 0.000 0.735 36 K HN 0.050 nan 8.250 nan 0.000 0.451 37 T N 0.598 115.089 114.554 -0.105 0.000 3.148 37 T HA 0.058 4.408 4.350 0.000 0.000 0.253 37 T C 0.760 175.448 174.700 -0.020 0.000 1.134 37 T CA 0.527 62.600 62.100 -0.045 0.000 1.051 37 T CB 0.001 68.898 68.868 0.048 0.000 0.959 37 T HN 0.482 nan 8.240 nan 0.000 0.525 38 G N 2.316 111.102 108.800 -0.024 0.000 2.369 38 G HA2 -0.240 3.720 3.960 0.000 0.000 0.286 38 G HA3 -0.240 3.720 3.960 0.000 0.000 0.286 38 G C -0.165 174.737 174.900 0.004 0.000 0.938 38 G CA 0.093 45.186 45.100 -0.011 0.000 1.271 38 G HN 0.624 nan 8.290 nan 0.000 0.488 39 I N -0.735 119.845 120.570 0.017 0.000 2.730 39 I HA 0.275 4.445 4.170 0.000 0.000 0.298 39 I C 0.278 176.410 176.117 0.024 0.000 1.089 39 I CA -1.037 60.277 61.300 0.022 0.000 1.041 39 I CB 2.244 40.264 38.000 0.033 0.000 1.235 39 I HN 0.247 nan 8.210 nan 0.000 0.423 40 N N 5.833 124.545 118.700 0.020 0.000 2.402 40 N HA 0.182 4.922 4.740 0.000 0.000 0.252 40 N C -1.924 173.600 175.510 0.023 0.000 1.118 40 N CA -1.470 51.591 53.050 0.019 0.000 0.945 40 N CB 1.223 39.718 38.487 0.014 0.000 1.147 40 N HN 0.295 nan 8.380 nan 0.000 0.495 41 P HA -0.222 nan 4.420 nan 0.000 0.217 41 P C 0.873 178.188 177.300 0.025 0.000 1.151 41 P CA 1.198 64.317 63.100 0.032 0.000 0.849 41 P CB 0.179 31.900 31.700 0.035 0.000 0.787 42 A N -0.767 122.065 122.820 0.020 0.000 2.024 42 A HA -0.128 4.192 4.320 0.000 0.000 0.220 42 A C 1.252 178.844 177.584 0.013 0.000 1.164 42 A CA 1.675 53.721 52.037 0.016 0.000 0.643 42 A CB -1.898 17.110 19.000 0.014 0.000 0.806 42 A HN 0.361 nan 8.150 nan 0.000 0.451 43 T N -1.462 113.100 114.554 0.013 0.000 2.930 43 T HA 0.450 4.800 4.350 0.000 0.000 0.306 43 T C 0.157 174.861 174.700 0.007 0.000 1.045 43 T CA -0.633 61.473 62.100 0.009 0.000 1.134 43 T CB 0.696 69.570 68.868 0.010 0.000 0.961 43 T HN 0.267 nan 8.240 nan 0.000 0.545 44 R N 2.037 122.538 120.500 0.002 0.000 2.641 44 R HA 0.353 4.693 4.340 0.000 0.000 0.269 44 R C 1.540 177.835 176.300 -0.008 0.000 1.074 44 R CA -0.331 55.766 56.100 -0.006 0.000 1.133 44 R CB 0.047 30.342 30.300 -0.009 0.000 1.029 44 R HN 0.604 nan 8.270 nan 0.000 0.488 45 V N 3.421 123.323 119.914 -0.019 0.000 2.255 45 V HA -0.362 3.758 4.120 0.000 0.000 0.247 45 V C 2.009 178.093 176.094 -0.016 0.000 1.051 45 V CA 2.499 64.786 62.300 -0.021 0.000 1.018 45 V CB -0.703 31.093 31.823 -0.045 0.000 0.641 45 V HN 0.841 nan 8.190 nan 0.000 0.445 46 K N 0.531 120.919 120.400 -0.020 0.000 2.074 46 K HA -0.235 4.085 4.320 0.000 0.000 0.209 46 K C 1.643 178.238 176.600 -0.008 0.000 1.048 46 K CA 2.323 58.601 56.287 -0.015 0.000 0.926 46 K CB -0.622 31.868 32.500 -0.016 0.000 0.713 46 K HN 0.346 nan 8.250 nan 0.000 0.444 47 D N 0.780 121.176 120.400 -0.006 0.000 2.310 47 D HA -0.001 4.639 4.640 0.000 0.000 0.212 47 D C 0.722 177.023 176.300 0.001 0.000 0.965 47 D CA 0.409 54.408 54.000 -0.002 0.000 0.879 47 D CB -0.133 40.667 40.800 -0.001 0.000 0.921 47 D HN 0.204 nan 8.370 nan 0.000 0.510 48 L N 0.497 121.721 121.223 0.002 0.000 2.498 48 L HA -0.066 4.274 4.340 0.000 0.000 0.293 48 L C 0.729 177.602 176.870 0.006 0.000 1.271 48 L CA 0.644 55.488 54.840 0.007 0.000 0.831 48 L CB 0.268 42.332 42.059 0.009 0.000 1.091 48 L HN -0.146 nan 8.230 nan 0.000 0.535 49 T N 0.563 115.122 114.554 0.008 0.000 2.771 49 T HA 0.085 4.435 4.350 0.000 0.000 0.281 49 T C 0.730 175.435 174.700 0.009 0.000 0.982 49 T CA -0.455 61.649 62.100 0.007 0.000 0.978 49 T CB 1.644 70.516 68.868 0.007 0.000 0.930 49 T HN 0.629 nan 8.240 nan 0.000 0.447 50 E N 3.903 124.108 120.200 0.007 0.000 2.217 50 E HA -0.310 4.040 4.350 0.000 0.000 0.219 50 E C 2.024 178.630 176.600 0.010 0.000 1.070 50 E CA 2.466 58.870 56.400 0.008 0.000 0.889 50 E CB -0.377 29.327 29.700 0.006 0.000 0.768 50 E HN 0.761 nan 8.360 nan 0.000 0.465 51 A N 0.389 123.215 122.820 0.009 0.000 1.835 51 A HA -0.251 4.069 4.320 0.000 0.000 0.215 51 A C 2.127 179.719 177.584 0.015 0.000 1.199 51 A CA 1.975 54.018 52.037 0.010 0.000 0.615 51 A CB -0.858 18.146 19.000 0.007 0.000 0.838 51 A HN 0.455 nan 8.150 nan 0.000 0.444 52 E N -0.240 119.970 120.200 0.015 0.000 2.065 52 E HA -0.204 4.146 4.350 0.000 0.000 0.201 52 E C 1.978 178.596 176.600 0.030 0.000 1.016 52 E CA 1.597 58.010 56.400 0.022 0.000 0.818 52 E CB -0.679 29.033 29.700 0.020 0.000 0.749 52 E HN 0.357 nan 8.360 nan 0.000 0.453 53 V N 1.293 121.222 119.914 0.025 0.000 2.230 53 V HA -0.369 3.751 4.120 0.000 0.000 0.256 53 V C 2.431 178.545 176.094 0.034 0.000 1.064 53 V CA 2.336 64.653 62.300 0.027 0.000 1.050 53 V CB -0.930 30.904 31.823 0.019 0.000 0.666 53 V HN 0.157 nan 8.190 nan 0.000 0.457 54 V N -0.341 119.590 119.914 0.028 0.000 2.343 54 V HA -0.281 3.839 4.120 0.000 0.000 0.247 54 V C 2.547 178.665 176.094 0.041 0.000 1.051 54 V CA 2.261 64.580 62.300 0.030 0.000 1.036 54 V CB -0.939 30.897 31.823 0.022 0.000 0.654 54 V HN 0.449 nan 8.190 nan 0.000 0.451 55 R N -0.433 120.091 120.500 0.040 0.000 2.133 55 R HA -0.238 4.102 4.340 0.000 0.000 0.245 55 R C 2.331 178.684 176.300 0.089 0.000 1.137 55 R CA 2.102 58.231 56.100 0.049 0.000 0.947 55 R CB -0.709 29.612 30.300 0.035 0.000 0.865 55 R HN 0.417 nan 8.270 nan 0.000 0.437 56 L N 0.145 121.425 121.223 0.094 0.000 1.944 56 L HA -0.296 4.044 4.340 0.000 0.000 0.218 56 L C 2.827 179.762 176.870 0.109 0.000 1.075 56 L CA 1.706 56.626 54.840 0.133 0.000 0.767 56 L CB -0.474 41.648 42.059 0.107 0.000 0.890 56 L HN 0.246 nan 8.230 nan 0.000 0.434 57 R N -0.315 120.229 120.500 0.073 0.000 2.191 57 R HA -0.276 4.064 4.340 0.000 0.000 0.248 57 R C 2.169 178.490 176.300 0.036 0.000 1.127 57 R CA 2.343 58.474 56.100 0.050 0.000 0.943 57 R CB -0.254 30.069 30.300 0.039 0.000 0.891 57 R HN 0.397 nan 8.270 nan 0.000 0.439 58 E N -0.222 120.005 120.200 0.044 0.000 2.005 58 E HA -0.247 4.103 4.350 0.000 0.000 0.198 58 E C 1.811 178.428 176.600 0.028 0.000 1.010 58 E CA 1.534 57.955 56.400 0.034 0.000 0.825 58 E CB -1.081 28.645 29.700 0.044 0.000 0.769 58 E HN 0.446 nan 8.360 nan 0.000 0.456 59 Y N 2.488 122.749 120.300 -0.065 0.000 2.040 59 Y HA -0.294 4.256 4.550 0.000 0.000 0.275 59 Y C 2.212 177.991 175.900 -0.203 0.000 1.171 59 Y CA 1.386 59.405 58.100 -0.135 0.000 1.123 59 Y CB -0.835 37.552 38.460 -0.121 0.000 0.963 59 Y HN -0.171 nan 8.280 nan 0.000 0.493 60 V N 1.012 120.701 119.914 -0.375 0.000 2.262 60 V HA -0.387 3.733 4.120 0.000 0.000 0.232 60 V C 2.211 178.159 176.094 -0.245 0.000 1.009 60 V CA 2.304 64.404 62.300 -0.334 0.000 0.995 60 V CB -1.168 30.695 31.823 0.067 0.000 0.646 60 V HN 0.446 nan 8.190 nan 0.000 0.472 61 E N 0.713 120.882 120.200 -0.052 0.000 2.271 61 E HA -0.271 4.079 4.350 0.000 0.000 0.209 61 E C 0.746 177.298 176.600 -0.079 0.000 1.046 61 E CA 1.782 58.169 56.400 -0.022 0.000 0.840 61 E CB -0.548 29.154 29.700 0.003 0.000 0.738 61 E HN 0.712 nan 8.360 nan 0.000 0.470 62 N N -0.168 118.447 118.700 -0.142 0.000 3.083 62 N HA 0.094 4.834 4.740 0.000 0.000 0.260 62 N C -0.157 175.189 175.510 -0.272 0.000 1.163 62 N CA -0.017 52.952 53.050 -0.136 0.000 1.060 62 N CB 1.142 39.589 38.487 -0.067 0.000 1.345 62 N HN -0.047 nan 8.380 nan 0.000 0.515 63 T N -0.762 113.602 114.554 -0.316 0.000 3.865 63 T HA -0.045 4.305 4.350 0.000 0.000 0.335 63 T C -1.530 172.907 174.700 -0.439 0.000 0.914 63 T CA -0.191 61.603 62.100 -0.510 0.000 1.194 63 T CB -0.292 67.939 68.868 -1.062 0.000 1.003 63 T HN 0.321 nan 8.240 nan 0.000 0.618 64 W N 3.634 124.848 121.300 -0.144 0.000 2.529 64 W HA 0.637 5.297 4.660 0.000 0.000 0.321 64 W C 0.004 176.486 176.519 -0.062 0.000 1.047 64 W CA -1.163 56.123 57.345 -0.097 0.000 1.216 64 W CB 1.202 30.592 29.460 -0.117 0.000 1.357 64 W HN 0.213 nan 8.180 nan 0.000 0.489 65 K N 3.435 123.951 120.400 0.194 0.000 2.379 65 K HA 0.394 4.714 4.320 0.000 0.000 0.284 65 K C -0.389 176.286 176.600 0.126 0.000 1.044 65 K CA 0.286 56.644 56.287 0.119 0.000 0.974 65 K CB 0.342 32.895 32.500 0.089 0.000 0.962 65 K HN 0.474 nan 8.250 nan 0.000 0.474 66 L N 2.074 123.371 121.223 0.124 0.000 2.225 66 L HA 0.377 4.717 4.340 0.000 0.000 0.257 66 L C 0.890 177.883 176.870 0.205 0.000 1.101 66 L CA -1.313 53.612 54.840 0.141 0.000 1.073 66 L CB 0.280 42.416 42.059 0.128 0.000 1.627 66 L HN 0.699 nan 8.230 nan 0.000 0.518 67 E N 0.579 120.949 120.200 0.283 0.000 3.663 67 E HA -0.346 4.004 4.350 0.000 0.000 0.395 67 E C 1.264 177.930 176.600 0.111 0.000 1.614 67 E CA 1.703 58.248 56.400 0.241 0.000 1.871 67 E CB -1.141 28.625 29.700 0.110 0.000 1.668 67 E HN 0.984 nan 8.360 nan 0.000 0.410 68 G N 0.644 109.444 108.800 -0.001 0.000 2.599 68 G HA2 -0.403 3.557 3.960 0.000 0.000 0.219 68 G HA3 -0.403 3.557 3.960 0.000 0.000 0.219 68 G C 1.416 176.322 174.900 0.010 0.000 1.193 68 G CA 1.721 46.799 45.100 -0.037 0.000 0.778 68 G HN 0.636 nan 8.290 nan 0.000 0.589 69 E N -0.247 119.979 120.200 0.043 0.000 2.219 69 E HA -0.119 4.231 4.350 0.000 0.000 0.198 69 E C 2.397 179.046 176.600 0.081 0.000 0.998 69 E CA 0.677 57.108 56.400 0.051 0.000 0.818 69 E CB -0.178 29.554 29.700 0.052 0.000 0.741 69 E HN 0.522 nan 8.360 nan 0.000 0.477 70 L N 0.004 121.314 121.223 0.145 0.000 1.982 70 L HA -0.146 4.194 4.340 0.000 0.000 0.206 70 L C 2.706 179.712 176.870 0.227 0.000 1.078 70 L CA 1.292 56.269 54.840 0.228 0.000 0.749 70 L CB -0.275 42.034 42.059 0.417 0.000 0.894 70 L HN 0.117 nan 8.230 nan 0.000 0.436 71 R N -0.072 120.538 120.500 0.185 0.000 2.115 71 R HA -0.265 4.075 4.340 0.000 0.000 0.239 71 R C 2.213 178.521 176.300 0.013 0.000 1.133 71 R CA 1.617 57.717 56.100 -0.001 0.000 0.935 71 R CB -1.063 29.080 30.300 -0.263 0.000 0.853 71 R HN 0.486 nan 8.270 nan 0.000 0.433 72 A N 1.460 124.276 122.820 -0.007 0.000 1.879 72 A HA -0.393 3.927 4.320 0.000 0.000 0.222 72 A C 2.110 179.700 177.584 0.010 0.000 1.368 72 A CA 2.269 54.303 52.037 -0.004 0.000 0.707 72 A CB -1.096 17.905 19.000 0.002 0.000 0.846 72 A HN 0.597 nan 8.150 nan 0.000 0.468 73 E N -0.754 119.463 120.200 0.028 0.000 2.028 73 E HA -0.232 4.118 4.350 0.000 0.000 0.217 73 E C 1.838 178.448 176.600 0.017 0.000 1.039 73 E CA 2.594 59.009 56.400 0.025 0.000 0.882 73 E CB -0.492 29.231 29.700 0.038 0.000 0.794 73 E HN 0.302 nan 8.360 nan 0.000 0.488 74 V N 1.512 121.446 119.914 0.035 0.000 2.230 74 V HA -0.423 3.697 4.120 0.000 0.000 0.256 74 V C 2.540 178.627 176.094 -0.011 0.000 1.064 74 V CA 2.756 65.070 62.300 0.022 0.000 1.050 74 V CB -1.490 30.369 31.823 0.060 0.000 0.666 74 V HN 0.640 nan 8.190 nan 0.000 0.457 75 A N -0.131 122.683 122.820 -0.010 0.000 1.971 75 A HA -0.270 4.050 4.320 0.000 0.000 0.222 75 A C 2.388 179.941 177.584 -0.052 0.000 1.182 75 A CA 3.139 55.154 52.037 -0.037 0.000 0.649 75 A CB -0.981 18.000 19.000 -0.030 0.000 0.818 75 A HN 0.832 nan 8.150 nan 0.000 0.458 76 A N -0.053 122.746 122.820 -0.034 0.000 1.877 76 A HA -0.208 4.112 4.320 0.000 0.000 0.216 76 A C 1.977 179.533 177.584 -0.047 0.000 1.186 76 A CA 1.672 53.688 52.037 -0.035 0.000 0.620 76 A CB -0.682 18.307 19.000 -0.019 0.000 0.822 76 A HN 0.588 nan 8.150 nan 0.000 0.443 77 N N 0.451 119.125 118.700 -0.043 0.000 2.021 77 N HA -0.218 4.522 4.740 0.000 0.000 0.198 77 N C 1.740 177.195 175.510 -0.092 0.000 1.041 77 N CA 2.011 55.031 53.050 -0.050 0.000 0.862 77 N CB -0.689 37.775 38.487 -0.038 0.000 1.048 77 N HN 0.591 nan 8.380 nan 0.000 0.427 78 I N 1.514 121.994 120.570 -0.151 0.000 2.065 78 I HA -0.361 3.809 4.170 0.000 0.000 0.236 78 I C 2.544 178.540 176.117 -0.202 0.000 1.028 78 I CA 1.526 62.649 61.300 -0.295 0.000 1.299 78 I CB -0.489 37.293 38.000 -0.363 0.000 1.015 78 I HN 0.140 nan 8.210 nan 0.000 0.396 79 K N 1.101 121.420 120.400 -0.136 0.000 2.097 79 K HA -0.295 4.025 4.320 0.000 0.000 0.214 79 K C 2.180 178.743 176.600 -0.061 0.000 1.052 79 K CA 2.163 58.401 56.287 -0.082 0.000 0.932 79 K CB -0.498 31.968 32.500 -0.056 0.000 0.716 79 K HN 0.380 nan 8.250 nan 0.000 0.455 80 R N 1.305 121.771 120.500 -0.056 0.000 2.096 80 R HA -0.142 4.198 4.340 0.000 0.000 0.229 80 R C 2.373 178.656 176.300 -0.029 0.000 1.134 80 R CA 2.068 58.147 56.100 -0.035 0.000 0.917 80 R CB -0.817 29.465 30.300 -0.028 0.000 0.832 80 R HN 0.376 nan 8.270 nan 0.000 0.430 81 L N -0.260 120.942 121.223 -0.035 0.000 2.711 81 L HA 0.135 4.475 4.340 0.000 0.000 0.242 81 L C 2.016 178.878 176.870 -0.015 0.000 1.153 81 L CA 0.665 55.497 54.840 -0.013 0.000 0.898 81 L CB -0.270 41.788 42.059 -0.001 0.000 1.044 81 L HN 0.372 nan 8.230 nan 0.000 0.437 82 M N -0.486 119.092 119.600 -0.036 0.000 2.545 82 M HA 0.041 4.521 4.480 0.000 0.000 0.264 82 M C 1.058 177.351 176.300 -0.011 0.000 1.155 82 M CA 0.947 56.231 55.300 -0.026 0.000 1.162 82 M CB 0.238 32.805 32.600 -0.056 0.000 1.330 82 M HN 0.153 nan 8.290 nan 0.000 0.479 83 D N 1.545 121.937 120.400 -0.014 0.000 2.249 83 D HA 0.115 4.755 4.640 0.000 0.000 0.205 83 D C 0.880 177.181 176.300 0.002 0.000 0.962 83 D CA 0.595 54.592 54.000 -0.006 0.000 0.860 83 D CB 0.032 40.827 40.800 -0.008 0.000 0.955 83 D HN 0.491 nan 8.370 nan 0.000 0.505 84 I N -1.473 119.100 120.570 0.005 0.000 2.612 84 I HA 0.341 4.511 4.170 0.000 0.000 0.295 84 I C 1.597 177.728 176.117 0.023 0.000 1.011 84 I CA -0.682 60.626 61.300 0.014 0.000 1.326 84 I CB 1.083 39.092 38.000 0.015 0.000 1.427 84 I HN -0.230 nan 8.210 nan 0.000 0.537 85 G N 3.723 112.539 108.800 0.028 0.000 2.657 85 G HA2 -0.212 3.748 3.960 0.000 0.000 0.210 85 G HA3 -0.212 3.748 3.960 0.000 0.000 0.210 85 G C 0.729 175.665 174.900 0.061 0.000 1.145 85 G CA -0.069 45.055 45.100 0.040 0.000 0.776 85 G HN 0.832 nan 8.290 nan 0.000 0.540 86 C N 1.378 120.712 119.300 0.056 0.000 2.409 86 C HA -0.012 4.448 4.460 0.000 0.000 0.399 86 C C 1.965 177.014 174.990 0.098 0.000 1.505 86 C CA -0.526 58.539 59.018 0.079 0.000 1.435 86 C CB -1.602 26.170 27.740 0.054 0.000 2.462 86 C HN 0.586 nan 8.230 nan 0.000 0.619 87 Y N 5.117 125.432 120.300 0.025 0.000 2.030 87 Y HA -0.281 4.269 4.550 0.000 0.000 0.272 87 Y C 2.519 178.439 175.900 0.033 0.000 1.185 87 Y CA 2.625 60.738 58.100 0.022 0.000 1.120 87 Y CB -0.596 37.873 38.460 0.014 0.000 0.955 87 Y HN 0.794 nan 8.280 nan 0.000 0.495 88 R N 0.140 120.564 120.500 -0.126 0.000 2.174 88 R HA -0.209 4.131 4.340 0.000 0.000 0.253 88 R C 2.330 178.567 176.300 -0.104 0.000 1.165 88 R CA 1.627 57.612 56.100 -0.192 0.000 0.984 88 R CB -0.957 29.370 30.300 0.045 0.000 0.873 88 R HN 0.642 nan 8.270 nan 0.000 0.456 89 G N 0.769 109.547 108.800 -0.037 0.000 2.404 89 G HA2 -0.205 3.755 3.960 0.000 0.000 0.215 89 G HA3 -0.205 3.755 3.960 0.000 0.000 0.215 89 G C 1.452 176.340 174.900 -0.019 0.000 1.174 89 G CA 0.670 45.785 45.100 0.024 0.000 0.780 89 G HN 0.224 nan 8.290 nan 0.000 0.537 90 L N 0.283 121.446 121.223 -0.100 0.000 1.963 90 L HA -0.201 4.139 4.340 0.000 0.000 0.220 90 L C 3.166 179.947 176.870 -0.149 0.000 1.076 90 L CA 1.589 56.367 54.840 -0.104 0.000 0.772 90 L CB -0.564 41.435 42.059 -0.101 0.000 0.892 90 L HN 0.112 nan 8.230 nan 0.000 0.435 91 R N -0.628 119.678 120.500 -0.322 0.000 2.154 91 R HA -0.200 4.140 4.340 0.000 0.000 0.248 91 R C 2.089 178.244 176.300 -0.243 0.000 1.155 91 R CA 1.376 57.288 56.100 -0.314 0.000 0.979 91 R CB -1.295 28.727 30.300 -0.463 0.000 0.869 91 R HN 0.568 nan 8.270 nan 0.000 0.452 92 H N 0.343 119.330 119.070 -0.138 0.000 2.403 92 H HA 0.106 4.662 4.556 0.000 0.000 0.298 92 H C 2.183 177.473 175.328 -0.063 0.000 1.059 92 H CA 1.028 57.025 56.048 -0.085 0.000 1.363 92 H CB 0.219 29.937 29.762 -0.073 0.000 1.410 92 H HN 0.169 nan 8.280 nan 0.000 0.528 93 R N 0.297 120.830 120.500 0.055 0.000 2.075 93 R HA -0.060 4.280 4.340 0.000 0.000 0.230 93 R C 2.504 178.803 176.300 -0.001 0.000 1.140 93 R CA 0.747 56.860 56.100 0.022 0.000 0.928 93 R CB 0.025 30.329 30.300 0.006 0.000 0.834 93 R HN 0.113 nan 8.270 nan 0.000 0.429 94 R N -0.537 119.947 120.500 -0.025 0.000 2.117 94 R HA -0.113 4.227 4.340 0.000 0.000 0.243 94 R C 1.424 177.703 176.300 -0.034 0.000 1.143 94 R CA 1.528 57.609 56.100 -0.031 0.000 0.968 94 R CB -0.631 29.643 30.300 -0.043 0.000 0.863 94 R HN 0.664 nan 8.270 nan 0.000 0.444 95 G N -0.237 108.531 108.800 -0.054 0.000 2.131 95 G HA2 -0.217 3.743 3.960 0.000 0.000 0.223 95 G HA3 -0.217 3.743 3.960 0.000 0.000 0.223 95 G C 0.188 175.045 174.900 -0.073 0.000 0.990 95 G CA 0.070 45.138 45.100 -0.053 0.000 0.671 95 G HN 0.166 nan 8.290 nan 0.000 0.521 96 L N 0.963 122.129 121.223 -0.094 0.000 2.488 96 L HA 0.485 4.825 4.340 0.000 0.000 0.249 96 L C -1.091 175.705 176.870 -0.122 0.000 1.151 96 L CA -2.125 52.665 54.840 -0.084 0.000 0.806 96 L CB 0.316 42.335 42.059 -0.066 0.000 1.261 96 L HN -0.028 nan 8.230 nan 0.000 0.484 97 P HA 0.024 nan 4.420 nan 0.000 0.273 97 P C 0.103 177.310 177.300 -0.154 0.000 1.250 97 P CA -0.127 62.912 63.100 -0.103 0.000 0.793 97 P CB 1.349 33.020 31.700 -0.049 0.000 1.011 98 V N 1.257 121.073 119.914 -0.163 0.000 3.219 98 V HA 0.128 4.248 4.120 0.000 0.000 0.240 98 V C 1.674 177.736 176.094 -0.053 0.000 1.222 98 V CA 0.904 63.091 62.300 -0.188 0.000 1.181 98 V CB -0.489 31.158 31.823 -0.293 0.000 0.941 98 V HN 0.439 nan 8.190 nan 0.000 0.471 99 R N 1.222 121.708 120.500 -0.025 0.000 3.541 99 R HA 0.402 4.742 4.340 0.000 0.000 0.277 99 R C 1.262 177.580 176.300 0.030 0.000 1.539 99 R CA 0.590 56.699 56.100 0.016 0.000 1.338 99 R CB -0.119 30.186 30.300 0.009 0.000 1.343 99 R HN 0.511 nan 8.270 nan 0.000 0.623 100 G N 0.690 109.522 108.800 0.053 0.000 2.148 100 G HA2 -0.336 3.624 3.960 0.000 0.000 0.254 100 G HA3 -0.336 3.624 3.960 0.000 0.000 0.254 100 G C 0.151 175.070 174.900 0.032 0.000 0.981 100 G CA 0.051 45.184 45.100 0.055 0.000 0.670 100 G HN 0.381 nan 8.290 nan 0.000 0.528 101 Q N -0.271 119.540 119.800 0.019 0.000 2.544 101 Q HA 0.607 4.947 4.340 0.000 0.000 0.194 101 Q C 1.065 177.073 176.000 0.013 0.000 1.104 101 Q CA 0.148 55.957 55.803 0.009 0.000 1.131 101 Q CB 0.255 28.992 28.738 -0.001 0.000 1.210 101 Q HN 0.747 nan 8.270 nan 0.000 0.639 102 R N -1.109 119.395 120.500 0.007 0.000 2.428 102 R HA 0.469 4.809 4.340 0.000 0.000 0.294 102 R C -0.163 176.139 176.300 0.005 0.000 1.000 102 R CA -0.293 55.811 56.100 0.008 0.000 0.960 102 R CB 0.532 30.835 30.300 0.004 0.000 1.076 102 R HN 0.655 nan 8.270 nan 0.000 0.475 103 T N -1.510 113.049 114.554 0.008 0.000 3.214 103 T HA 0.188 4.538 4.350 0.000 0.000 0.264 103 T C 0.997 175.699 174.700 0.003 0.000 1.012 103 T CA -0.531 61.572 62.100 0.004 0.000 0.901 103 T CB -0.040 68.832 68.868 0.008 0.000 1.070 103 T HN 0.719 nan 8.240 nan 0.000 0.561 104 R N 1.250 121.751 120.500 0.002 0.000 2.334 104 R HA 0.216 4.556 4.340 0.000 0.000 0.216 104 R C 0.196 176.496 176.300 -0.000 0.000 0.905 104 R CA 0.734 56.835 56.100 0.001 0.000 1.064 104 R CB 0.278 30.579 30.300 0.002 0.000 1.046 104 R HN 0.604 nan 8.270 nan 0.000 0.508 105 T N -2.910 111.643 114.554 -0.001 0.000 2.641 105 T HA 0.070 4.420 4.350 0.000 0.000 0.278 105 T C -1.055 173.643 174.700 -0.004 0.000 1.295 105 T CA -0.945 61.153 62.100 -0.003 0.000 1.102 105 T CB -0.156 68.711 68.868 -0.002 0.000 1.820 105 T HN 0.130 nan 8.240 nan 0.000 0.444 106 N N 1.837 120.534 118.700 -0.004 0.000 1.998 106 N HA 0.142 4.882 4.740 0.000 0.000 0.276 106 N C 0.318 175.823 175.510 -0.008 0.000 1.364 106 N CA 0.696 53.742 53.050 -0.006 0.000 1.034 106 N CB -0.264 38.220 38.487 -0.005 0.000 1.454 106 N HN 0.934 nan 8.380 nan 0.000 0.476 107 A N 1.573 124.387 122.820 -0.009 0.000 2.554 107 A HA 0.131 4.451 4.320 0.000 0.000 0.266 107 A C 1.468 179.044 177.584 -0.015 0.000 0.938 107 A CA -0.508 51.521 52.037 -0.013 0.000 1.045 107 A CB 0.467 19.458 19.000 -0.014 0.000 1.198 107 A HN 0.241 nan 8.150 nan 0.000 0.528 108 R N -0.082 120.411 120.500 -0.011 0.000 2.083 108 R HA -0.117 4.223 4.340 0.000 0.000 0.237 108 R C 1.997 178.289 176.300 -0.012 0.000 1.137 108 R CA 1.990 58.084 56.100 -0.011 0.000 0.951 108 R CB -1.591 28.704 30.300 -0.008 0.000 0.851 108 R HN 0.434 nan 8.270 nan 0.000 0.434 109 T N 0.495 115.042 114.554 -0.012 0.000 2.760 109 T HA -0.209 4.141 4.350 0.000 0.000 0.269 109 T C 1.813 176.504 174.700 -0.015 0.000 1.047 109 T CA 1.863 63.956 62.100 -0.012 0.000 1.139 109 T CB -0.074 68.787 68.868 -0.012 0.000 0.855 109 T HN 0.059 nan 8.240 nan 0.000 0.471 110 R N 0.021 120.509 120.500 -0.021 0.000 2.254 110 R HA 0.256 4.596 4.340 0.000 0.000 0.195 110 R C 2.171 178.455 176.300 -0.025 0.000 0.957 110 R CA 0.925 57.008 56.100 -0.029 0.000 1.024 110 R CB 0.154 30.428 30.300 -0.043 0.000 0.952 110 R HN 0.325 nan 8.270 nan 0.000 0.484 111 K N -1.950 118.439 120.400 -0.019 0.000 2.306 111 K HA 0.324 4.644 4.320 0.000 0.000 0.200 111 K C 0.801 177.395 176.600 -0.011 0.000 1.083 111 K CA 0.649 56.927 56.287 -0.015 0.000 0.959 111 K CB 0.722 33.214 32.500 -0.013 0.000 0.994 111 K HN 0.243 nan 8.250 nan 0.000 0.492 112 G N 1.331 110.125 108.800 -0.010 0.000 2.964 112 G HA2 -0.181 3.779 3.960 0.000 0.000 0.229 112 G HA3 -0.181 3.779 3.960 0.000 0.000 0.229 112 G C -2.644 172.252 174.900 -0.007 0.000 1.395 112 G CA -0.752 44.343 45.100 -0.008 0.000 1.060 112 G HN 0.128 nan 8.290 nan 0.000 0.568 113 P HA 0.638 nan 4.420 nan 0.000 0.290 113 P C -0.478 176.819 177.300 -0.005 0.000 1.283 113 P CA -0.708 62.389 63.100 -0.005 0.000 0.869 113 P CB 0.889 32.587 31.700 -0.004 0.000 1.100 114 R N 1.281 121.778 120.500 -0.004 0.000 2.590 114 R HA 0.182 4.522 4.340 0.000 0.000 0.274 114 R C 0.026 176.324 176.300 -0.003 0.000 1.061 114 R CA 0.142 56.240 56.100 -0.004 0.000 1.081 114 R CB 0.179 30.477 30.300 -0.004 0.000 0.984 114 R HN 0.355 nan 8.270 nan 0.000 0.448 115 K N 1.995 122.393 120.400 -0.003 0.000 2.459 115 K HA 0.144 4.464 4.320 0.000 0.000 0.218 115 K C -0.746 175.852 176.600 -0.002 0.000 1.067 115 K CA -0.256 56.030 56.287 -0.003 0.000 1.045 115 K CB 1.337 33.836 32.500 -0.003 0.000 1.623 115 K HN 0.469 nan 8.250 nan 0.000 0.509 116 T N 1.413 115.966 114.554 -0.002 0.000 2.908 116 T HA 0.075 4.425 4.350 0.000 0.000 0.301 116 T C 0.657 175.356 174.700 -0.001 0.000 1.019 116 T CA -0.171 61.928 62.100 -0.002 0.000 1.152 116 T CB 0.446 69.313 68.868 -0.002 0.000 0.966 116 T HN 0.101 nan 8.240 nan 0.000 0.540 117 V N 1.218 121.132 119.914 -0.001 0.000 3.624 117 V HA 0.932 5.052 4.120 0.000 0.000 0.297 117 V C 0.556 176.650 176.094 -0.001 0.000 1.319 117 V CA -1.112 61.188 62.300 -0.001 0.000 0.990 117 V CB 1.145 32.967 31.823 -0.001 0.000 1.247 117 V HN 0.981 nan 8.190 nan 0.000 0.476 118 A N -1.404 121.416 122.820 -0.001 0.000 2.624 118 A HA 1.013 5.333 4.320 0.000 0.000 0.267 118 A C 0.400 177.984 177.584 -0.000 0.000 1.282 118 A CA 0.171 52.208 52.037 -0.000 0.000 0.934 118 A CB 1.032 20.032 19.000 -0.000 0.000 1.510 118 A HN 1.742 nan 8.150 nan 0.000 0.477 119 G N -0.994 107.806 108.800 -0.000 0.000 2.649 119 G HA2 0.442 4.402 3.960 0.000 0.000 0.078 119 G HA3 0.442 4.402 3.960 0.000 0.000 0.078 119 G C -0.954 173.946 174.900 -0.000 0.000 1.110 119 G CA 0.292 45.392 45.100 -0.000 0.000 1.269 119 G HN 0.870 nan 8.290 nan 0.000 0.581 120 K N 0.156 120.556 120.400 -0.000 0.000 2.543 120 K HA 0.555 4.875 4.320 0.000 0.000 0.255 120 K C -0.078 176.522 176.600 -0.000 0.000 0.934 120 K CA -0.626 55.661 56.287 -0.000 0.000 0.810 120 K CB 2.025 34.525 32.500 -0.000 0.000 1.315 120 K HN 0.234 nan 8.250 nan 0.000 0.433 121 K N 1.310 121.710 120.400 -0.000 0.000 2.063 121 K HA 0.063 4.383 4.320 0.000 0.000 0.204 121 K C 0.023 176.622 176.600 -0.001 0.000 1.039 121 K CA 0.685 56.972 56.287 -0.001 0.000 0.957 121 K CB -0.093 32.407 32.500 -0.001 0.000 0.764 121 K HN 0.219 nan 8.250 nan 0.000 0.447 122 K N 1.431 121.831 120.400 -0.000 0.000 2.294 122 K HA 0.366 4.686 4.320 0.000 0.000 0.288 122 K C -1.121 175.479 176.600 -0.000 0.000 1.072 122 K CA 0.287 56.574 56.287 -0.000 0.000 0.960 122 K CB -0.090 32.409 32.500 -0.000 0.000 1.043 122 K HN 0.304 nan 8.250 nan 0.000 0.455 123 A N 5.375 128.195 122.820 -0.001 0.000 1.819 123 A HA 0.155 4.475 4.320 0.000 0.000 0.235 123 A C -2.314 175.270 177.584 -0.001 0.000 2.731 123 A CA -0.910 51.127 52.037 -0.001 0.000 2.132 123 A CB -0.937 18.063 19.000 -0.000 0.000 0.337 123 A HN 0.609 nan 8.150 nan 0.000 0.964 124 P HA -0.159 nan 4.420 nan 0.000 0.044 124 P C 0.948 178.248 177.300 -0.001 0.000 0.521 124 P CA 1.214 64.314 63.100 -0.001 0.000 1.057 124 P CB -0.230 31.469 31.700 -0.001 0.000 1.807 125 R N 0.907 121.406 120.500 -0.001 0.000 2.328 125 R HA 0.037 4.377 4.340 0.000 0.000 0.200 125 R C 0.613 176.913 176.300 -0.001 0.000 0.983 125 R CA 0.437 56.537 56.100 -0.001 0.000 1.062 125 R CB -0.467 29.832 30.300 -0.001 0.000 0.956 125 R HN 0.267 nan 8.270 nan 0.000 0.479 126 K N 0.000 120.399 120.400 -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 56.286 56.287 -0.001 0.000 0.838 126 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543