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 2vf9_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQLQNLVLKD REATPNDHTF VPRDIRDNVG EVVESTGVPI GESRFTISLR DATA SEQUENCE KTSNGRYKST LKLVVPVVQS QTVNGIVTPV VVRTSYVTVD FDYDARSTTK DATA SEQUENCE ERNNFVGMIA DALKADKMLV HDTIVNLQGV Y 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 Q N 1.833 121.648 119.800 0.025 0.000 2.267 2 Q HA 0.555 4.895 4.340 -0.000 0.000 0.255 2 Q C -0.255 175.765 176.000 0.034 0.000 0.923 2 Q CA -0.801 55.018 55.803 0.027 0.000 0.925 2 Q CB 0.923 29.674 28.738 0.022 0.000 1.195 2 Q HN 0.863 nan 8.270 nan 0.000 0.417 3 L N 5.015 126.261 121.223 0.039 0.000 2.667 3 L HA -0.087 4.253 4.340 -0.000 0.000 0.278 3 L C -0.619 176.278 176.870 0.046 0.000 1.217 3 L CA 1.481 56.350 54.840 0.049 0.000 0.935 3 L CB -0.169 41.920 42.059 0.050 0.000 1.193 3 L HN 0.831 nan 8.230 nan 0.000 0.493 4 Q N 2.727 122.557 119.800 0.051 0.000 2.814 4 Q HA 0.438 4.778 4.340 -0.000 0.000 0.322 4 Q C -0.946 175.086 176.000 0.053 0.000 0.888 4 Q CA -1.062 54.768 55.803 0.045 0.000 0.768 4 Q CB 0.841 29.598 28.738 0.032 0.000 1.443 4 Q HN 0.586 nan 8.270 nan 0.000 0.497 5 N N -0.079 118.650 118.700 0.048 0.000 2.492 5 N HA 0.316 5.056 4.740 -0.000 0.000 0.260 5 N C -1.322 174.212 175.510 0.039 0.000 1.215 5 N CA -0.099 52.987 53.050 0.059 0.000 0.923 5 N CB 0.501 39.019 38.487 0.051 0.000 1.092 5 N HN 0.344 nan 8.380 nan 0.000 0.448 6 L N 3.297 124.550 121.223 0.049 0.000 2.406 6 L HA 0.466 4.806 4.340 -0.000 0.000 0.272 6 L C -1.225 175.666 176.870 0.035 0.000 0.980 6 L CA -0.752 54.065 54.840 -0.039 0.000 0.831 6 L CB 1.657 43.596 42.059 -0.201 0.000 1.253 6 L HN 0.240 nan 8.230 nan 0.000 0.406 7 V N 6.642 126.565 119.914 0.015 0.000 2.409 7 V HA 0.658 4.778 4.120 -0.000 0.000 0.291 7 V C -1.267 174.856 176.094 0.047 0.000 1.020 7 V CA -0.369 61.985 62.300 0.089 0.000 0.848 7 V CB 1.528 33.387 31.823 0.060 0.000 0.990 7 V HN 0.704 nan 8.190 nan 0.000 0.430 8 L N 6.799 128.104 121.223 0.137 0.000 2.334 8 L HA 0.628 4.968 4.340 -0.000 0.000 0.276 8 L C 0.250 177.208 176.870 0.146 0.000 1.014 8 L CA -0.192 54.705 54.840 0.095 0.000 0.815 8 L CB 1.791 43.889 42.059 0.065 0.000 1.268 8 L HN 0.586 nan 8.230 nan 0.000 0.428 9 K N 0.963 121.413 120.400 0.082 0.000 2.095 9 K HA 0.404 4.724 4.320 -0.000 0.000 0.252 9 K C -0.793 175.865 176.600 0.098 0.000 0.977 9 K CA -0.901 55.419 56.287 0.055 0.000 0.900 9 K CB 1.160 33.671 32.500 0.018 0.000 1.060 9 K HN 0.486 nan 8.250 nan 0.000 0.449 10 D N 0.702 121.139 120.400 0.062 0.000 2.469 10 D HA 0.202 4.841 4.640 -0.000 0.000 0.278 10 D C 0.444 176.780 176.300 0.059 0.000 1.231 10 D CA -0.137 53.919 54.000 0.092 0.000 1.075 10 D CB 0.651 41.487 40.800 0.060 0.000 1.121 10 D HN 0.332 nan 8.370 nan 0.000 0.571 11 R N -0.351 120.186 120.500 0.061 0.000 2.629 11 R HA 0.110 4.450 4.340 -0.000 0.000 0.408 11 R C -0.303 176.022 176.300 0.043 0.000 1.057 11 R CA -0.315 55.816 56.100 0.052 0.000 1.119 11 R CB 0.681 31.022 30.300 0.067 0.000 1.403 11 R HN 0.259 nan 8.270 nan 0.000 0.576 12 E N 0.597 120.818 120.200 0.035 0.000 2.408 12 E HA 0.135 4.485 4.350 -0.000 0.000 0.259 12 E C 1.063 177.671 176.600 0.014 0.000 1.110 12 E CA 0.519 56.934 56.400 0.025 0.000 0.929 12 E CB 0.853 30.562 29.700 0.016 0.000 0.971 12 E HN 0.189 nan 8.360 nan 0.000 0.438 13 A N 2.773 125.600 122.820 0.012 0.000 1.909 13 A HA -0.214 4.106 4.320 -0.000 0.000 0.221 13 A C 1.013 178.597 177.584 0.001 0.000 1.223 13 A CA 2.428 54.469 52.037 0.007 0.000 0.658 13 A CB -0.764 18.238 19.000 0.005 0.000 0.831 13 A HN 0.568 nan 8.150 nan 0.000 0.462 14 T N 0.791 115.342 114.554 -0.005 0.000 3.154 14 T HA 0.487 4.837 4.350 -0.000 0.000 0.381 14 T C -2.744 171.943 174.700 -0.021 0.000 1.368 14 T CA -1.157 60.936 62.100 -0.012 0.000 1.155 14 T CB 0.971 69.831 68.868 -0.014 0.000 1.120 14 T HN 0.110 nan 8.240 nan 0.000 0.570 15 P HA -0.118 nan 4.420 nan 0.000 0.255 15 P C -0.302 176.961 177.300 -0.063 0.000 1.114 15 P CA 0.478 63.562 63.100 -0.027 0.000 0.765 15 P CB 0.089 31.779 31.700 -0.016 0.000 0.694 16 N N 2.551 121.186 118.700 -0.110 0.000 2.479 16 N HA 0.168 4.908 4.740 -0.000 0.000 0.285 16 N C -0.435 174.897 175.510 -0.296 0.000 1.075 16 N CA -0.205 52.722 53.050 -0.206 0.000 0.967 16 N CB 0.430 38.751 38.487 -0.277 0.000 1.137 16 N HN 0.237 nan 8.380 nan 0.000 0.472 17 D N 1.127 121.392 120.400 -0.226 0.000 2.316 17 D HA 0.071 4.711 4.640 -0.000 0.000 0.245 17 D C -0.321 175.859 176.300 -0.201 0.000 1.171 17 D CA 0.166 54.072 54.000 -0.158 0.000 0.856 17 D CB 0.393 41.153 40.800 -0.068 0.000 1.090 17 D HN 0.353 nan 8.370 nan 0.000 0.476 18 H N 1.646 120.741 119.070 0.041 0.000 2.690 18 H HA 0.201 4.757 4.556 -0.000 0.000 0.289 18 H C -0.041 175.332 175.328 0.076 0.000 1.089 18 H CA -0.147 55.913 56.048 0.019 0.000 1.299 18 H CB 0.466 30.278 29.762 0.083 0.000 1.405 18 H HN 0.072 nan 8.280 nan 0.000 0.463 19 T N 5.739 120.349 114.554 0.093 0.000 2.747 19 T HA 0.208 4.558 4.350 -0.000 0.000 0.301 19 T C 0.252 174.985 174.700 0.056 0.000 0.952 19 T CA -0.408 61.756 62.100 0.107 0.000 0.983 19 T CB -0.340 68.555 68.868 0.045 0.000 0.930 19 T HN 0.169 nan 8.240 nan 0.000 0.494 20 F N 2.991 122.948 119.950 0.012 0.000 2.394 20 F HA 0.513 5.040 4.527 -0.000 0.000 0.340 20 F C 0.614 176.425 175.800 0.018 0.000 1.105 20 F CA -1.103 56.906 58.000 0.016 0.000 1.124 20 F CB 0.965 39.970 39.000 0.009 0.000 1.145 20 F HN 0.310 nan 8.300 nan 0.000 0.505 21 V N 1.154 121.174 119.914 0.178 0.000 2.815 21 V HA 0.659 4.779 4.120 -0.000 0.000 0.314 21 V C -2.606 173.562 176.094 0.123 0.000 1.064 21 V CA -2.985 59.386 62.300 0.118 0.000 0.952 21 V CB 1.546 33.408 31.823 0.065 0.000 1.020 21 V HN 0.546 nan 8.190 nan 0.000 0.439 22 P HA 0.150 nan 4.420 nan 0.000 0.264 22 P C -0.286 177.058 177.300 0.073 0.000 1.193 22 P CA 0.216 63.368 63.100 0.088 0.000 0.763 22 P CB 1.489 33.229 31.700 0.067 0.000 0.810 23 R N 2.670 123.216 120.500 0.077 0.000 2.064 23 R HA 0.070 4.410 4.340 -0.000 0.000 0.210 23 R C 0.511 176.840 176.300 0.048 0.000 1.221 23 R CA 0.984 57.119 56.100 0.059 0.000 1.055 23 R CB 0.357 30.694 30.300 0.062 0.000 0.946 23 R HN 0.692 nan 8.270 nan 0.000 0.459 24 D N -1.513 118.917 120.400 0.050 0.000 2.809 24 D HA 0.103 4.743 4.640 -0.000 0.000 0.336 24 D C -1.013 175.309 176.300 0.038 0.000 1.367 24 D CA -0.588 53.436 54.000 0.039 0.000 0.815 24 D CB 0.664 41.482 40.800 0.031 0.000 1.381 24 D HN 0.046 nan 8.370 nan 0.000 0.471 25 I N -0.083 120.505 120.570 0.030 0.000 2.465 25 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 25 I C -0.313 175.816 176.117 0.020 0.000 1.014 25 I CA -0.699 60.617 61.300 0.026 0.000 1.093 25 I CB 2.006 40.021 38.000 0.026 0.000 1.267 25 I HN 0.254 nan 8.210 nan 0.000 0.431 26 R N 5.850 126.360 120.500 0.016 0.000 2.514 26 R HA 0.223 4.563 4.340 -0.000 0.000 0.296 26 R C -1.035 175.271 176.300 0.009 0.000 1.012 26 R CA -0.405 55.703 56.100 0.013 0.000 0.897 26 R CB 1.043 31.351 30.300 0.012 0.000 1.184 26 R HN 0.672 nan 8.270 nan 0.000 0.440 27 D N 3.760 124.165 120.400 0.008 0.000 2.701 27 D HA -0.232 4.408 4.640 -0.000 0.000 0.235 27 D C -0.766 175.537 176.300 0.006 0.000 1.155 27 D CA 1.265 55.269 54.000 0.006 0.000 0.649 27 D CB -0.629 40.173 40.800 0.003 0.000 1.050 27 D HN 0.855 nan 8.370 nan 0.000 0.425 28 N N -2.099 116.607 118.700 0.009 0.000 2.783 28 N HA -0.182 4.558 4.740 -0.000 0.000 0.247 28 N C -0.851 174.665 175.510 0.010 0.000 1.089 28 N CA 0.890 53.947 53.050 0.012 0.000 0.690 28 N CB -1.149 37.345 38.487 0.010 0.000 0.991 28 N HN 0.274 nan 8.380 nan 0.000 0.552 29 V N -0.249 119.671 119.914 0.009 0.000 2.524 29 V HA 0.653 4.773 4.120 -0.000 0.000 0.297 29 V C 0.844 176.943 176.094 0.009 0.000 1.035 29 V CA -0.643 61.658 62.300 0.002 0.000 0.867 29 V CB 1.956 33.775 31.823 -0.006 0.000 1.004 29 V HN 0.321 nan 8.190 nan 0.000 0.426 30 G N 2.819 111.626 108.800 0.012 0.000 2.395 30 G HA2 0.603 4.563 3.960 -0.000 0.000 0.283 30 G HA3 0.603 4.563 3.960 -0.000 0.000 0.283 30 G C -0.713 174.207 174.900 0.033 0.000 1.178 30 G CA -0.174 44.946 45.100 0.033 0.000 0.837 30 G HN 0.705 nan 8.290 nan 0.000 0.518 31 E N 0.902 121.138 120.200 0.060 0.000 2.246 31 E HA 0.507 4.857 4.350 -0.000 0.000 0.266 31 E C -1.274 175.406 176.600 0.133 0.000 0.880 31 E CA -0.598 55.851 56.400 0.081 0.000 0.762 31 E CB 2.162 31.899 29.700 0.061 0.000 1.180 31 E HN 0.255 nan 8.360 nan 0.000 0.416 32 V N 4.019 124.057 119.914 0.208 0.000 2.604 32 V HA 0.521 4.641 4.120 -0.000 0.000 0.305 32 V C -0.543 175.786 176.094 0.392 0.000 1.043 32 V CA -0.781 61.673 62.300 0.258 0.000 0.888 32 V CB 1.870 33.844 31.823 0.252 0.000 0.995 32 V HN 0.509 nan 8.190 nan 0.000 0.429 33 V N 2.573 122.682 119.914 0.326 0.000 2.735 33 V HA 0.455 4.575 4.120 -0.000 0.000 0.310 33 V C -0.174 175.911 176.094 -0.014 0.000 1.061 33 V CA -0.621 61.829 62.300 0.251 0.000 0.913 33 V CB 2.143 34.034 31.823 0.112 0.000 1.005 33 V HN 0.936 nan 8.190 nan 0.000 0.428 34 E N 2.429 122.388 120.200 -0.403 0.000 2.079 34 E HA 0.373 4.723 4.350 -0.000 0.000 0.252 34 E C -0.560 175.869 176.600 -0.286 0.000 0.992 34 E CA 0.060 56.098 56.400 -0.603 0.000 0.829 34 E CB 0.988 29.979 29.700 -1.182 0.000 1.158 34 E HN 0.670 nan 8.360 nan 0.000 0.435 35 S N 1.692 117.303 115.700 -0.148 0.000 2.681 35 S HA 0.311 4.781 4.470 -0.000 0.000 0.299 35 S C 0.647 175.206 174.600 -0.068 0.000 1.113 35 S CA -0.319 57.829 58.200 -0.088 0.000 1.013 35 S CB 1.885 65.060 63.200 -0.043 0.000 1.076 35 S HN 0.447 nan 8.310 nan 0.000 0.534 36 T N 0.638 115.162 114.554 -0.050 0.000 2.959 36 T HA 0.461 4.811 4.350 -0.000 0.000 0.254 36 T C 1.006 175.692 174.700 -0.024 0.000 1.003 36 T CA 1.209 63.287 62.100 -0.037 0.000 0.950 36 T CB -0.330 68.516 68.868 -0.036 0.000 1.090 36 T HN 1.259 nan 8.240 nan 0.000 0.503 37 G N 0.633 109.420 108.800 -0.021 0.000 3.465 37 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.196 37 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.196 37 G C 0.044 174.937 174.900 -0.010 0.000 1.170 37 G CA -0.006 45.086 45.100 -0.013 0.000 0.887 37 G HN 0.839 nan 8.290 nan 0.000 0.444 38 V N 4.658 124.564 119.914 -0.013 0.000 2.432 38 V HA 0.546 4.666 4.120 -0.000 0.000 0.271 38 V C -0.096 175.991 176.094 -0.012 0.000 1.046 38 V CA -1.038 61.255 62.300 -0.010 0.000 0.945 38 V CB 1.428 33.245 31.823 -0.010 0.000 0.992 38 V HN 0.234 nan 8.190 nan 0.000 0.471 39 P HA -0.222 nan 4.420 nan 0.000 0.216 39 P C 1.493 178.789 177.300 -0.006 0.000 1.150 39 P CA 2.057 65.154 63.100 -0.003 0.000 0.843 39 P CB 0.083 31.784 31.700 0.003 0.000 0.787 40 I N -3.421 117.145 120.570 -0.007 0.000 2.830 40 I HA 0.084 4.254 4.170 -0.000 0.000 0.263 40 I C 2.184 178.290 176.117 -0.020 0.000 1.230 40 I CA 1.473 62.768 61.300 -0.008 0.000 1.480 40 I CB -1.409 36.589 38.000 -0.004 0.000 1.095 40 I HN -0.181 nan 8.210 nan 0.000 0.455 41 G N 0.883 109.669 108.800 -0.024 0.000 2.880 41 G HA2 0.040 4.000 3.960 -0.000 0.000 0.209 41 G HA3 0.040 4.000 3.960 -0.000 0.000 0.209 41 G C 0.461 175.330 174.900 -0.052 0.000 1.157 41 G CA -0.295 44.783 45.100 -0.036 0.000 0.779 41 G HN 0.441 nan 8.290 nan 0.000 0.539 42 E N 1.146 121.321 120.200 -0.042 0.000 2.415 42 E HA 0.233 4.583 4.350 -0.000 0.000 0.263 42 E C -0.334 176.238 176.600 -0.046 0.000 0.995 42 E CA 0.069 56.440 56.400 -0.047 0.000 0.915 42 E CB 0.672 30.362 29.700 -0.016 0.000 0.951 42 E HN 0.070 nan 8.360 nan 0.000 0.449 43 S N 3.349 119.004 115.700 -0.075 0.000 2.442 43 S HA 0.349 4.819 4.470 -0.000 0.000 0.297 43 S C -0.289 174.415 174.600 0.173 0.000 1.131 43 S CA -0.853 57.342 58.200 -0.010 0.000 1.092 43 S CB 0.748 63.880 63.200 -0.114 0.000 0.998 43 S HN 0.375 nan 8.310 nan 0.000 0.478 44 R N 1.336 121.977 120.500 0.234 0.000 2.621 44 R HA 0.643 4.983 4.340 -0.000 0.000 0.292 44 R C -1.567 174.906 176.300 0.288 0.000 0.969 44 R CA -0.751 55.530 56.100 0.302 0.000 0.887 44 R CB 1.138 31.524 30.300 0.143 0.000 1.180 44 R HN 0.467 nan 8.270 nan 0.000 0.450 45 F N 1.444 121.444 119.950 0.083 0.000 2.444 45 F HA 0.452 4.979 4.527 -0.000 0.000 0.342 45 F C -0.699 175.079 175.800 -0.036 0.000 1.121 45 F CA -0.175 57.764 58.000 -0.101 0.000 0.997 45 F CB 2.257 41.017 39.000 -0.399 0.000 1.130 45 F HN 0.543 nan 8.300 nan 0.000 0.454 46 T N 7.049 121.225 114.554 -0.629 0.000 2.918 46 T HA 0.681 5.031 4.350 -0.000 0.000 0.286 46 T C -1.347 173.022 174.700 -0.551 0.000 1.026 46 T CA -0.576 61.283 62.100 -0.402 0.000 1.031 46 T CB 1.388 70.117 68.868 -0.233 0.000 1.046 46 T HN 0.617 nan 8.240 nan 0.000 0.479 47 I N 2.119 122.552 120.570 -0.228 0.000 2.710 47 I HA 0.553 4.723 4.170 -0.000 0.000 0.290 47 I C -1.124 174.974 176.117 -0.031 0.000 1.318 47 I CA -0.171 61.053 61.300 -0.126 0.000 1.045 47 I CB 1.586 39.578 38.000 -0.014 0.000 1.307 47 I HN 0.809 nan 8.210 nan 0.000 0.424 48 S N 6.835 122.533 115.700 -0.003 0.000 2.638 48 S HA 0.882 5.352 4.470 -0.000 0.000 0.274 48 S C -1.824 172.806 174.600 0.051 0.000 1.157 48 S CA -0.752 57.460 58.200 0.020 0.000 0.826 48 S CB 2.281 65.484 63.200 0.006 0.000 1.139 48 S HN 0.760 nan 8.310 nan 0.000 0.474 49 L N 0.683 121.937 121.223 0.051 0.000 2.493 49 L HA 0.795 5.135 4.340 -0.000 0.000 0.265 49 L C -1.433 175.466 176.870 0.048 0.000 0.954 49 L CA -0.217 54.667 54.840 0.074 0.000 0.844 49 L CB 1.948 44.061 42.059 0.090 0.000 1.302 49 L HN 0.997 nan 8.230 nan 0.000 0.405 50 R N 2.905 123.427 120.500 0.037 0.000 2.698 50 R HA 0.533 4.873 4.340 -0.000 0.000 0.275 50 R C -1.396 174.840 176.300 -0.106 0.000 1.001 50 R CA -0.923 55.164 56.100 -0.022 0.000 0.896 50 R CB 2.089 32.374 30.300 -0.025 0.000 1.218 50 R HN 0.501 nan 8.270 nan 0.000 0.462 51 K N 1.824 122.103 120.400 -0.202 0.000 2.292 51 K HA 0.184 4.504 4.320 -0.000 0.000 0.270 51 K C -0.400 176.033 176.600 -0.278 0.000 1.062 51 K CA -0.201 55.806 56.287 -0.466 0.000 0.916 51 K CB 1.423 33.623 32.500 -0.500 0.000 1.166 51 K HN 0.553 nan 8.250 nan 0.000 0.458 52 T N 1.644 116.057 114.554 -0.235 0.000 2.908 52 T HA -0.087 4.263 4.350 -0.000 0.000 0.325 52 T C 1.605 176.236 174.700 -0.114 0.000 1.092 52 T CA 0.691 62.715 62.100 -0.127 0.000 1.125 52 T CB 0.535 69.354 68.868 -0.082 0.000 1.016 52 T HN 0.814 nan 8.240 nan 0.000 0.550 53 S N 3.225 118.883 115.700 -0.071 0.000 2.359 53 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 53 S C 1.489 176.062 174.600 -0.045 0.000 1.035 53 S CA 1.436 59.604 58.200 -0.053 0.000 1.018 53 S CB -0.495 62.684 63.200 -0.035 0.000 0.876 53 S HN 0.903 nan 8.310 nan 0.000 0.448 54 N N 1.788 120.466 118.700 -0.037 0.000 2.471 54 N HA 0.163 4.903 4.740 -0.000 0.000 0.205 54 N C 1.019 176.520 175.510 -0.015 0.000 1.251 54 N CA 0.665 53.703 53.050 -0.020 0.000 0.843 54 N CB -0.565 37.914 38.487 -0.012 0.000 1.044 54 N HN 0.771 nan 8.380 nan 0.000 0.461 55 G N 0.512 109.288 108.800 -0.040 0.000 2.198 55 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 55 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 55 G C -0.110 174.808 174.900 0.030 0.000 1.042 55 G CA -0.223 44.866 45.100 -0.018 0.000 0.791 55 G HN 0.399 nan 8.290 nan 0.000 0.502 56 R N -1.419 119.060 120.500 -0.035 0.000 2.875 56 R HA 0.709 5.049 4.340 -0.000 0.000 0.251 56 R C -0.996 175.276 176.300 -0.046 0.000 1.123 56 R CA -0.780 55.372 56.100 0.087 0.000 1.064 56 R CB 0.841 31.175 30.300 0.056 0.000 1.205 56 R HN 0.158 nan 8.270 nan 0.000 0.503 57 Y N 0.301 120.657 120.300 0.094 0.000 2.338 57 Y HA 0.401 4.951 4.550 -0.000 0.000 0.333 57 Y C 0.028 176.015 175.900 0.146 0.000 0.968 57 Y CA -0.547 57.626 58.100 0.122 0.000 1.123 57 Y CB 1.720 40.270 38.460 0.150 0.000 1.165 57 Y HN 0.128 nan 8.280 nan 0.000 0.452 58 K N 2.134 122.636 120.400 0.170 0.000 2.316 58 K HA 0.782 5.102 4.320 -0.000 0.000 0.251 58 K C -0.825 175.870 176.600 0.158 0.000 0.934 58 K CA -0.869 55.502 56.287 0.141 0.000 0.802 58 K CB 2.287 34.822 32.500 0.059 0.000 1.171 58 K HN 0.664 nan 8.250 nan 0.000 0.426 59 S N 0.275 116.094 115.700 0.198 0.000 2.570 59 S HA 0.629 5.098 4.470 -0.000 0.000 0.286 59 S C -0.780 173.930 174.600 0.183 0.000 1.099 59 S CA -0.666 57.643 58.200 0.182 0.000 0.913 59 S CB 1.977 65.302 63.200 0.209 0.000 1.085 59 S HN 0.398 nan 8.310 nan 0.000 0.480 60 T N 2.463 117.084 114.554 0.111 0.000 2.921 60 T HA 0.538 4.888 4.350 -0.000 0.000 0.297 60 T C -0.777 173.920 174.700 -0.004 0.000 1.013 60 T CA -0.596 61.541 62.100 0.062 0.000 0.990 60 T CB 0.854 69.727 68.868 0.008 0.000 1.023 60 T HN 0.630 nan 8.240 nan 0.000 0.447 61 L N 2.590 123.804 121.223 -0.015 0.000 2.325 61 L HA 0.717 5.057 4.340 -0.000 0.000 0.278 61 L C -0.036 176.706 176.870 -0.213 0.000 1.023 61 L CA -0.903 53.834 54.840 -0.172 0.000 0.811 61 L CB 1.804 43.868 42.059 0.008 0.000 1.249 61 L HN 0.445 nan 8.230 nan 0.000 0.431 62 K N 3.055 123.210 120.400 -0.408 0.000 2.581 62 K HA 0.511 4.831 4.320 -0.000 0.000 0.249 62 K C -2.075 174.377 176.600 -0.247 0.000 0.966 62 K CA -0.654 55.498 56.287 -0.224 0.000 0.811 62 K CB 2.272 34.690 32.500 -0.137 0.000 1.223 62 K HN 0.383 nan 8.250 nan 0.000 0.438 63 L N 4.569 125.768 121.223 -0.041 0.000 2.346 63 L HA 0.637 4.977 4.340 -0.000 0.000 0.276 63 L C -1.702 175.186 176.870 0.030 0.000 1.006 63 L CA -0.538 54.348 54.840 0.077 0.000 0.817 63 L CB 2.042 44.221 42.059 0.199 0.000 1.272 63 L HN 0.368 nan 8.230 nan 0.000 0.421 64 V N 5.106 125.028 119.914 0.013 0.000 2.623 64 V HA 0.623 4.743 4.120 -0.000 0.000 0.304 64 V C -0.917 175.117 176.094 -0.101 0.000 1.054 64 V CA -0.691 61.519 62.300 -0.151 0.000 0.882 64 V CB 1.965 33.646 31.823 -0.237 0.000 1.002 64 V HN 0.609 nan 8.190 nan 0.000 0.424 65 V N 3.355 123.174 119.914 -0.158 0.000 2.482 65 V HA 0.718 4.837 4.120 -0.000 0.000 0.295 65 V C -2.619 173.389 176.094 -0.144 0.000 1.026 65 V CA -1.904 60.330 62.300 -0.111 0.000 0.856 65 V CB 1.811 33.590 31.823 -0.074 0.000 1.001 65 V HN 0.704 nan 8.190 nan 0.000 0.424 66 P HA 0.500 nan 4.420 nan 0.000 0.284 66 P C -0.803 176.459 177.300 -0.063 0.000 1.258 66 P CA -0.485 62.557 63.100 -0.097 0.000 0.824 66 P CB 2.444 34.096 31.700 -0.081 0.000 1.038 67 V N 2.994 122.885 119.914 -0.040 0.000 2.398 67 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 67 V C 0.214 176.298 176.094 -0.018 0.000 1.026 67 V CA -0.596 61.689 62.300 -0.025 0.000 0.868 67 V CB 1.725 33.541 31.823 -0.013 0.000 0.982 67 V HN 0.447 nan 8.190 nan 0.000 0.443 68 V N 6.834 126.738 119.914 -0.017 0.000 2.532 68 V HA 0.493 4.613 4.120 -0.000 0.000 0.294 68 V C -0.343 175.746 176.094 -0.009 0.000 1.036 68 V CA -0.460 61.833 62.300 -0.012 0.000 0.876 68 V CB 1.892 33.705 31.823 -0.016 0.000 1.012 68 V HN 1.043 nan 8.190 nan 0.000 0.432 69 Q N 4.571 124.368 119.800 -0.004 0.000 2.279 69 Q HA 0.630 4.970 4.340 -0.000 0.000 0.256 69 Q C -0.671 175.327 176.000 -0.003 0.000 0.937 69 Q CA -0.356 55.445 55.803 -0.003 0.000 0.933 69 Q CB 1.552 30.290 28.738 -0.001 0.000 1.189 69 Q HN 0.609 nan 8.270 nan 0.000 0.417 70 S N 3.011 118.709 115.700 -0.004 0.000 2.461 70 S HA 0.139 4.609 4.470 -0.000 0.000 0.322 70 S C -0.674 173.925 174.600 -0.002 0.000 1.063 70 S CA -0.668 57.530 58.200 -0.003 0.000 1.120 70 S CB 1.085 64.282 63.200 -0.005 0.000 0.968 70 S HN 0.678 nan 8.310 nan 0.000 0.467 71 Q N 2.417 122.216 119.800 -0.001 0.000 2.296 71 Q HA 0.313 4.653 4.340 -0.000 0.000 0.262 71 Q C -0.553 175.446 176.000 -0.001 0.000 0.981 71 Q CA 0.412 56.215 55.803 -0.001 0.000 0.905 71 Q CB 0.510 29.248 28.738 -0.000 0.000 1.186 71 Q HN 0.523 nan 8.270 nan 0.000 0.399 72 T N 3.378 117.932 114.554 -0.001 0.000 2.797 72 T HA 0.631 4.981 4.350 -0.000 0.000 0.279 72 T C -1.183 173.516 174.700 -0.001 0.000 0.991 72 T CA -0.566 61.533 62.100 -0.001 0.000 0.979 72 T CB 1.093 69.960 68.868 -0.001 0.000 0.943 72 T HN 0.386 nan 8.240 nan 0.000 0.444 73 V N 4.703 124.617 119.914 -0.001 0.000 2.524 73 V HA 0.381 4.501 4.120 -0.000 0.000 0.297 73 V C 0.324 176.418 176.094 -0.000 0.000 1.035 73 V CA -0.990 61.310 62.300 -0.000 0.000 0.867 73 V CB 1.455 33.278 31.823 -0.000 0.000 1.004 73 V HN 1.010 nan 8.190 nan 0.000 0.426 74 N N 3.881 122.581 118.700 -0.000 0.000 2.708 74 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 74 N C 1.181 176.691 175.510 -0.001 0.000 1.097 74 N CA 1.644 54.694 53.050 -0.000 0.000 0.710 74 N CB -0.645 37.842 38.487 -0.000 0.000 1.032 74 N HN 1.543 nan 8.380 nan 0.000 0.551 75 G N -1.016 107.783 108.800 -0.001 0.000 2.176 75 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.232 75 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.232 75 G C 0.076 174.976 174.900 -0.001 0.000 0.986 75 G CA 0.284 45.383 45.100 -0.001 0.000 0.643 75 G HN 0.435 nan 8.290 nan 0.000 0.522 76 I N 1.811 122.380 120.570 -0.001 0.000 2.339 76 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 76 I C 0.469 176.585 176.117 -0.001 0.000 0.994 76 I CA -1.109 60.191 61.300 -0.001 0.000 1.191 76 I CB 1.802 39.802 38.000 -0.001 0.000 1.343 76 I HN -0.097 nan 8.210 nan 0.000 0.458 77 V N 4.905 124.818 119.914 -0.002 0.000 2.567 77 V HA 0.347 4.467 4.120 -0.000 0.000 0.289 77 V C 0.272 176.365 176.094 -0.002 0.000 1.049 77 V CA -0.310 61.989 62.300 -0.002 0.000 0.969 77 V CB 1.378 33.199 31.823 -0.003 0.000 0.995 77 V HN 0.734 nan 8.190 nan 0.000 0.471 78 T N 5.779 120.332 114.554 -0.002 0.000 3.064 78 T HA 0.343 4.693 4.350 -0.000 0.000 0.367 78 T C -2.585 172.114 174.700 -0.001 0.000 1.202 78 T CA -0.865 61.235 62.100 -0.001 0.000 1.133 78 T CB 1.175 70.043 68.868 -0.000 0.000 1.074 78 T HN 0.566 nan 8.240 nan 0.000 0.519 79 P HA 0.492 nan 4.420 nan 0.000 0.279 79 P C -0.966 176.333 177.300 -0.002 0.000 1.239 79 P CA -0.439 62.658 63.100 -0.003 0.000 0.789 79 P CB 1.357 33.053 31.700 -0.005 0.000 0.933 80 V N 3.156 123.069 119.914 -0.002 0.000 2.655 80 V HA 0.098 4.218 4.120 -0.000 0.000 0.301 80 V C 0.128 176.222 176.094 0.000 0.000 1.082 80 V CA -0.863 61.438 62.300 0.001 0.000 0.899 80 V CB 2.273 34.097 31.823 0.002 0.000 1.014 80 V HN 0.254 nan 8.190 nan 0.000 0.429 81 V N 5.700 125.616 119.914 0.002 0.000 2.439 81 V HA 0.072 4.192 4.120 -0.000 0.000 0.271 81 V C 1.184 177.283 176.094 0.008 0.000 1.040 81 V CA 0.579 62.880 62.300 0.002 0.000 1.002 81 V CB 1.328 33.155 31.823 0.006 0.000 1.000 81 V HN 0.876 nan 8.190 nan 0.000 0.477 82 V N 3.035 122.952 119.914 0.006 0.000 3.650 82 V HA 0.410 4.530 4.120 -0.000 0.000 0.271 82 V C 0.536 176.640 176.094 0.017 0.000 1.281 82 V CA 0.391 62.697 62.300 0.011 0.000 1.120 82 V CB -0.965 30.862 31.823 0.007 0.000 0.856 82 V HN 1.024 nan 8.190 nan 0.000 0.443 83 R N -1.775 118.737 120.500 0.019 0.000 3.466 83 R HA 0.555 4.895 4.340 -0.000 0.000 0.262 83 R C -1.238 175.077 176.300 0.026 0.000 0.997 83 R CA -0.249 55.871 56.100 0.033 0.000 0.978 83 R CB 0.154 30.471 30.300 0.028 0.000 1.256 83 R HN 0.066 nan 8.270 nan 0.000 0.536 84 T N 0.601 115.192 114.554 0.063 0.000 2.901 84 T HA 0.697 5.047 4.350 -0.000 0.000 0.293 84 T C -0.813 173.909 174.700 0.036 0.000 1.084 84 T CA -0.988 61.104 62.100 -0.013 0.000 1.008 84 T CB 1.977 70.789 68.868 -0.093 0.000 1.170 84 T HN 0.534 nan 8.240 nan 0.000 0.509 85 S N 0.715 116.327 115.700 -0.147 0.000 2.521 85 S HA 0.727 5.197 4.470 -0.000 0.000 0.295 85 S C -1.689 172.839 174.600 -0.119 0.000 1.098 85 S CA -0.768 57.438 58.200 0.010 0.000 0.999 85 S CB 0.677 63.879 63.200 0.003 0.000 1.034 85 S HN 0.579 nan 8.310 nan 0.000 0.483 86 Y N 0.446 120.749 120.300 0.005 0.000 2.462 86 Y HA 0.716 5.266 4.550 -0.000 0.000 0.346 86 Y C -0.263 175.635 175.900 -0.003 0.000 0.976 86 Y CA -1.195 56.907 58.100 0.003 0.000 1.044 86 Y CB 1.316 39.773 38.460 -0.005 0.000 1.230 86 Y HN 0.411 nan 8.280 nan 0.000 0.455 87 V N 0.390 120.391 119.914 0.144 0.000 2.876 87 V HA 0.804 4.924 4.120 -0.000 0.000 0.312 87 V C -0.813 175.306 176.094 0.042 0.000 1.085 87 V CA -1.056 61.288 62.300 0.075 0.000 0.945 87 V CB 2.087 33.943 31.823 0.055 0.000 1.017 87 V HN 0.804 nan 8.190 nan 0.000 0.428 88 T N 1.553 116.111 114.554 0.006 0.000 3.089 88 T HA 0.428 4.778 4.350 -0.000 0.000 0.340 88 T C -0.534 174.131 174.700 -0.059 0.000 1.008 88 T CA -0.404 61.680 62.100 -0.026 0.000 1.096 88 T CB 1.143 69.997 68.868 -0.023 0.000 1.024 88 T HN 0.454 nan 8.240 nan 0.000 0.477 89 V N 2.749 122.624 119.914 -0.066 0.000 2.583 89 V HA 0.390 4.510 4.120 -0.000 0.000 0.287 89 V C -0.088 175.910 176.094 -0.160 0.000 1.051 89 V CA -0.403 61.809 62.300 -0.148 0.000 1.010 89 V CB 1.115 32.876 31.823 -0.104 0.000 0.988 89 V HN 0.768 nan 8.190 nan 0.000 0.478 90 D N 3.921 124.157 120.400 -0.274 0.000 2.420 90 D HA 0.394 5.034 4.640 -0.000 0.000 0.255 90 D C -0.729 175.426 176.300 -0.241 0.000 1.185 90 D CA -0.107 53.790 54.000 -0.171 0.000 0.904 90 D CB 1.185 41.921 40.800 -0.107 0.000 1.102 90 D HN 0.282 nan 8.370 nan 0.000 0.534 91 F N 1.161 121.088 119.950 -0.038 0.000 2.379 91 F HA 0.293 4.820 4.527 -0.000 0.000 0.332 91 F C 0.991 176.649 175.800 -0.236 0.000 1.096 91 F CA -0.371 57.539 58.000 -0.149 0.000 1.105 91 F CB 1.234 40.146 39.000 -0.146 0.000 1.189 91 F HN 0.028 nan 8.300 nan 0.000 0.515 92 D N 2.915 123.186 120.400 -0.215 0.000 2.479 92 D HA 0.214 4.854 4.640 -0.000 0.000 0.246 92 D C -1.488 174.650 176.300 -0.270 0.000 1.336 92 D CA -0.300 53.605 54.000 -0.158 0.000 0.967 92 D CB 0.508 41.265 40.800 -0.070 0.000 1.275 92 D HN 0.331 nan 8.370 nan 0.000 0.577 93 Y N 0.615 120.984 120.300 0.115 0.000 2.568 93 Y HA 0.359 4.909 4.550 -0.000 0.000 0.327 93 Y C 0.883 176.825 175.900 0.069 0.000 1.163 93 Y CA -1.001 57.123 58.100 0.040 0.000 1.219 93 Y CB 1.133 39.605 38.460 0.020 0.000 1.308 93 Y HN 0.186 nan 8.280 nan 0.000 0.503 94 D N 0.322 120.845 120.400 0.204 0.000 2.210 94 D HA 0.232 4.872 4.640 -0.000 0.000 0.249 94 D C 0.553 176.913 176.300 0.100 0.000 1.078 94 D CA -0.018 54.059 54.000 0.129 0.000 0.875 94 D CB 1.961 42.795 40.800 0.056 0.000 1.175 94 D HN 0.764 nan 8.370 nan 0.000 0.440 95 A N 4.259 127.170 122.820 0.151 0.000 2.245 95 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 95 A C 1.639 179.203 177.584 -0.034 0.000 1.171 95 A CA 1.166 53.253 52.037 0.083 0.000 0.688 95 A CB -0.157 18.984 19.000 0.236 0.000 0.781 95 A HN 0.623 nan 8.150 nan 0.000 0.479 96 R N 0.095 120.584 120.500 -0.019 0.000 2.472 96 R HA 0.115 4.455 4.340 -0.000 0.000 0.279 96 R C 0.431 176.696 176.300 -0.058 0.000 0.953 96 R CA 0.477 56.555 56.100 -0.037 0.000 1.088 96 R CB 0.367 30.660 30.300 -0.012 0.000 1.197 96 R HN 0.520 nan 8.270 nan 0.000 0.536 97 S N 0.305 115.959 115.700 -0.077 0.000 2.572 97 S HA 0.127 4.597 4.470 -0.000 0.000 0.279 97 S C 0.409 174.932 174.600 -0.128 0.000 1.341 97 S CA -0.424 57.718 58.200 -0.095 0.000 1.043 97 S CB 1.290 64.422 63.200 -0.114 0.000 0.887 97 S HN -0.027 nan 8.310 nan 0.000 0.516 98 T N 2.652 117.143 114.554 -0.105 0.000 2.899 98 T HA 0.250 4.600 4.350 -0.000 0.000 0.284 98 T C 1.576 176.195 174.700 -0.134 0.000 1.004 98 T CA -0.526 61.513 62.100 -0.101 0.000 1.043 98 T CB 1.070 69.899 68.868 -0.065 0.000 1.013 98 T HN 0.748 nan 8.240 nan 0.000 0.518 99 T N 1.441 115.920 114.554 -0.125 0.000 2.674 99 T HA -0.122 4.227 4.350 -0.000 0.000 0.265 99 T C 2.098 176.735 174.700 -0.105 0.000 1.039 99 T CA 1.351 63.368 62.100 -0.137 0.000 1.150 99 T CB -0.232 68.572 68.868 -0.106 0.000 0.864 99 T HN 0.626 nan 8.240 nan 0.000 0.427 100 K N 0.993 121.352 120.400 -0.068 0.000 2.034 100 K HA -0.225 4.095 4.320 -0.000 0.000 0.214 100 K C 2.148 178.735 176.600 -0.022 0.000 1.051 100 K CA 1.905 58.170 56.287 -0.038 0.000 0.931 100 K CB -0.120 32.365 32.500 -0.025 0.000 0.715 100 K HN 0.455 nan 8.250 nan 0.000 0.446 101 E N 0.161 120.344 120.200 -0.029 0.000 2.033 101 E HA -0.256 4.094 4.350 -0.000 0.000 0.199 101 E C 2.353 178.975 176.600 0.038 0.000 1.011 101 E CA 1.524 57.926 56.400 0.004 0.000 0.815 101 E CB -0.204 29.482 29.700 -0.023 0.000 0.755 101 E HN 0.307 nan 8.360 nan 0.000 0.451 102 R N 0.734 121.193 120.500 -0.069 0.000 2.115 102 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 102 R C 2.448 178.782 176.300 0.057 0.000 1.133 102 R CA 1.635 57.672 56.100 -0.105 0.000 0.935 102 R CB -0.404 29.580 30.300 -0.527 0.000 0.853 102 R HN 0.177 nan 8.270 nan 0.000 0.433 103 N N 0.929 119.615 118.700 -0.024 0.000 2.021 103 N HA -0.237 4.503 4.740 -0.000 0.000 0.198 103 N C 1.247 176.801 175.510 0.074 0.000 1.041 103 N CA 2.172 55.225 53.050 0.005 0.000 0.862 103 N CB -0.477 37.998 38.487 -0.019 0.000 1.048 103 N HN 0.317 nan 8.380 nan 0.000 0.427 104 N N -0.876 117.878 118.700 0.090 0.000 2.104 104 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 104 N C 1.664 177.290 175.510 0.192 0.000 1.024 104 N CA 1.126 54.245 53.050 0.114 0.000 0.853 104 N CB -0.285 38.264 38.487 0.103 0.000 1.008 104 N HN 0.188 nan 8.380 nan 0.000 0.424 105 F N 2.029 122.040 119.950 0.103 0.000 2.025 105 F HA -0.251 4.276 4.527 -0.000 0.000 0.297 105 F C 2.148 178.070 175.800 0.204 0.000 1.132 105 F CA 1.167 59.270 58.000 0.172 0.000 1.191 105 F CB -0.838 38.328 39.000 0.277 0.000 0.963 105 F HN -0.219 nan 8.300 nan 0.000 0.481 106 V N 0.737 120.787 119.914 0.226 0.000 2.220 106 V HA -0.368 3.752 4.120 -0.000 0.000 0.250 106 V C 2.794 178.915 176.094 0.045 0.000 1.056 106 V CA 2.302 64.678 62.300 0.126 0.000 1.016 106 V CB -1.864 29.991 31.823 0.053 0.000 0.639 106 V HN 0.588 nan 8.190 nan 0.000 0.446 107 G N -1.370 107.458 108.800 0.046 0.000 2.507 107 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.221 107 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.221 107 G C 1.564 176.468 174.900 0.005 0.000 1.119 107 G CA 1.472 46.588 45.100 0.027 0.000 0.751 107 G HN 0.446 nan 8.290 nan 0.000 0.574 108 M N -0.332 119.259 119.600 -0.014 0.000 2.081 108 M HA 0.134 4.614 4.480 -0.000 0.000 0.261 108 M C 2.529 178.783 176.300 -0.077 0.000 1.075 108 M CA 1.131 56.410 55.300 -0.035 0.000 1.133 108 M CB -0.306 32.279 32.600 -0.024 0.000 1.330 108 M HN 0.242 nan 8.290 nan 0.000 0.414 109 I N 0.318 120.786 120.570 -0.170 0.000 2.454 109 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 109 I C 2.323 178.399 176.117 -0.068 0.000 1.156 109 I CA 1.113 62.315 61.300 -0.163 0.000 1.433 109 I CB -0.087 37.745 38.000 -0.281 0.000 1.082 109 I HN 0.231 nan 8.210 nan 0.000 0.432 110 A N 0.412 123.218 122.820 -0.024 0.000 1.845 110 A HA -0.326 3.994 4.320 -0.000 0.000 0.215 110 A C 1.991 179.577 177.584 0.005 0.000 1.195 110 A CA 2.269 54.314 52.037 0.013 0.000 0.616 110 A CB -1.052 17.966 19.000 0.031 0.000 0.832 110 A HN 0.504 nan 8.150 nan 0.000 0.443 111 D N -0.423 119.977 120.400 0.000 0.000 2.190 111 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 111 D C 1.990 178.293 176.300 0.005 0.000 0.992 111 D CA 1.459 55.462 54.000 0.005 0.000 0.854 111 D CB -0.158 40.644 40.800 0.003 0.000 0.936 111 D HN 0.391 nan 8.370 nan 0.000 0.462 112 A N -0.071 122.744 122.820 -0.009 0.000 1.883 112 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 112 A C 1.064 178.654 177.584 0.011 0.000 1.186 112 A CA 0.709 52.742 52.037 -0.006 0.000 0.624 112 A CB -0.741 18.242 19.000 -0.029 0.000 0.822 112 A HN 0.311 nan 8.150 nan 0.000 0.444 113 L N -0.136 121.093 121.223 0.010 0.000 2.433 113 L HA 0.409 4.749 4.340 -0.000 0.000 0.275 113 L C 0.066 176.965 176.870 0.049 0.000 1.128 113 L CA 0.215 55.070 54.840 0.025 0.000 0.875 113 L CB 0.121 42.191 42.059 0.018 0.000 1.171 113 L HN 0.307 nan 8.230 nan 0.000 0.463 114 K N 1.763 122.217 120.400 0.090 0.000 2.707 114 K HA 0.234 4.554 4.320 -0.000 0.000 0.275 114 K C 0.379 177.065 176.600 0.143 0.000 1.060 114 K CA 0.062 56.407 56.287 0.097 0.000 0.969 114 K CB 1.119 33.648 32.500 0.050 0.000 1.379 114 K HN 0.461 nan 8.250 nan 0.000 0.409 115 A N 2.759 125.661 122.820 0.137 0.000 1.923 115 A HA -0.327 3.993 4.320 -0.000 0.000 0.222 115 A C 1.382 178.860 177.584 -0.177 0.000 1.258 115 A CA 2.628 54.664 52.037 -0.001 0.000 0.670 115 A CB -0.656 18.330 19.000 -0.024 0.000 0.834 115 A HN 0.923 nan 8.150 nan 0.000 0.470 116 D N -0.760 119.596 120.400 -0.073 0.000 2.234 116 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 116 D C 0.039 176.316 176.300 -0.039 0.000 0.962 116 D CA 0.469 54.425 54.000 -0.073 0.000 0.855 116 D CB -0.367 40.408 40.800 -0.042 0.000 0.951 116 D HN 0.186 nan 8.370 nan 0.000 0.500 117 K N 1.357 121.758 120.400 0.002 0.000 2.079 117 K HA 0.069 4.389 4.320 -0.000 0.000 0.255 117 K C 1.064 177.689 176.600 0.041 0.000 1.114 117 K CA -0.090 56.209 56.287 0.020 0.000 1.056 117 K CB 0.459 32.977 32.500 0.031 0.000 1.176 117 K HN 0.281 nan 8.250 nan 0.000 0.353 118 M N 1.881 121.488 119.600 0.013 0.000 2.255 118 M HA -0.300 4.180 4.480 -0.000 0.000 0.260 118 M C 1.740 178.072 176.300 0.052 0.000 1.069 118 M CA 1.807 57.122 55.300 0.024 0.000 1.089 118 M CB -0.264 32.334 32.600 -0.003 0.000 1.269 118 M HN 0.518 nan 8.290 nan 0.000 0.434 119 L N 0.107 121.343 121.223 0.022 0.000 2.030 119 L HA -0.251 4.089 4.340 -0.000 0.000 0.222 119 L C 2.081 178.973 176.870 0.036 0.000 1.082 119 L CA 2.075 56.924 54.840 0.015 0.000 0.785 119 L CB -1.137 40.921 42.059 -0.002 0.000 0.895 119 L HN 0.292 nan 8.230 nan 0.000 0.439 120 V N -0.755 119.186 119.914 0.046 0.000 2.255 120 V HA -0.280 3.840 4.120 -0.000 0.000 0.243 120 V C 2.560 178.696 176.094 0.070 0.000 1.038 120 V CA 1.822 64.149 62.300 0.045 0.000 1.008 120 V CB -0.877 30.968 31.823 0.036 0.000 0.645 120 V HN 0.682 nan 8.190 nan 0.000 0.449 121 H N 0.497 119.570 119.070 0.005 0.000 2.265 121 H HA -0.236 4.320 4.556 -0.000 0.000 0.293 121 H C 2.131 177.469 175.328 0.017 0.000 1.089 121 H CA 2.284 58.338 56.048 0.011 0.000 1.244 121 H CB -0.404 29.364 29.762 0.010 0.000 1.355 121 H HN 0.413 nan 8.280 nan 0.000 0.485 122 D N -0.709 119.826 120.400 0.226 0.000 2.357 122 D HA -0.106 4.534 4.640 -0.000 0.000 0.216 122 D C 1.356 177.697 176.300 0.068 0.000 0.973 122 D CA 1.330 55.423 54.000 0.156 0.000 0.912 122 D CB 0.144 41.020 40.800 0.128 0.000 0.900 122 D HN 0.483 nan 8.370 nan 0.000 0.501 123 T N 0.107 114.680 114.554 0.032 0.000 3.071 123 T HA 0.067 4.417 4.350 -0.000 0.000 0.239 123 T C 2.000 176.684 174.700 -0.027 0.000 0.997 123 T CA -0.111 61.997 62.100 0.013 0.000 1.134 123 T CB 0.391 69.272 68.868 0.022 0.000 0.928 123 T HN 0.244 nan 8.240 nan 0.000 0.453 124 I N -0.175 120.360 120.570 -0.057 0.000 3.444 124 I HA 0.187 4.357 4.170 -0.000 0.000 0.287 124 I C 1.330 177.369 176.117 -0.130 0.000 1.302 124 I CA 0.491 61.746 61.300 -0.075 0.000 1.368 124 I CB -0.016 37.945 38.000 -0.065 0.000 1.048 124 I HN -0.000 nan 8.210 nan 0.000 0.487 125 V N 0.856 120.645 119.914 -0.209 0.000 3.103 125 V HA 0.094 4.214 4.120 -0.000 0.000 0.229 125 V C 1.579 177.597 176.094 -0.126 0.000 1.304 125 V CA 0.707 62.852 62.300 -0.259 0.000 1.298 125 V CB -0.203 31.216 31.823 -0.673 0.000 1.093 125 V HN 0.321 nan 8.190 nan 0.000 0.489 126 N N 0.537 119.191 118.700 -0.077 0.000 2.336 126 N HA 0.271 5.011 4.740 -0.000 0.000 0.189 126 N C -0.106 175.410 175.510 0.011 0.000 1.113 126 N CA -0.031 53.023 53.050 0.008 0.000 0.858 126 N CB 0.392 38.921 38.487 0.071 0.000 0.970 126 N HN 0.249 nan 8.380 nan 0.000 0.471 127 L N 1.013 122.235 121.223 -0.003 0.000 3.677 127 L HA -0.281 4.059 4.340 -0.000 0.000 0.464 127 L C -0.653 176.230 176.870 0.021 0.000 1.278 127 L CA 0.544 55.388 54.840 0.005 0.000 0.806 127 L CB -1.910 40.150 42.059 0.002 0.000 1.610 127 L HN 0.353 nan 8.230 nan 0.000 0.867 128 Q N -0.275 119.549 119.800 0.040 0.000 2.257 128 Q HA 0.668 5.008 4.340 -0.000 0.000 0.262 128 Q C 0.793 176.838 176.000 0.075 0.000 0.997 128 Q CA 0.015 55.856 55.803 0.062 0.000 0.873 128 Q CB 2.065 30.866 28.738 0.105 0.000 1.312 128 Q HN 0.339 nan 8.270 nan 0.000 0.450 129 G N 0.094 108.945 108.800 0.085 0.000 2.525 129 G HA2 0.446 4.406 3.960 -0.000 0.000 0.287 129 G HA3 0.446 4.406 3.960 -0.000 0.000 0.287 129 G C -0.793 174.227 174.900 0.199 0.000 1.350 129 G CA -0.379 44.782 45.100 0.101 0.000 1.039 129 G HN 0.363 nan 8.290 nan 0.000 0.513 130 V N 0.482 120.506 119.914 0.183 0.000 2.495 130 V HA 0.610 4.729 4.120 -0.000 0.000 0.298 130 V C -0.695 175.561 176.094 0.269 0.000 1.031 130 V CA -0.446 61.962 62.300 0.179 0.000 0.871 130 V CB 0.680 32.543 31.823 0.067 0.000 0.988 130 V HN 0.770 nan 8.190 nan 0.000 0.432 131 Y N 0.000 120.303 120.300 0.005 0.000 2.660 131 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 131 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 131 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758