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 2vhm_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.588 174.600 -0.020 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 2 R N 2.598 123.081 120.500 -0.027 0.000 2.229 2 R HA 0.549 4.889 4.340 0.000 0.000 0.328 2 R C 0.458 176.730 176.300 -0.047 0.000 1.009 2 R CA -0.217 55.856 56.100 -0.046 0.000 0.864 2 R CB 0.257 30.527 30.300 -0.050 0.000 1.085 2 R HN 0.627 nan 8.270 nan 0.000 0.453 3 V N 2.592 122.468 119.914 -0.064 0.000 5.547 3 V HA 0.579 4.699 4.120 0.000 0.000 0.179 3 V C 1.330 177.387 176.094 -0.062 0.000 1.408 3 V CA 0.216 62.488 62.300 -0.046 0.000 1.009 3 V CB -1.268 30.538 31.823 -0.029 0.000 1.329 3 V HN 0.968 nan 8.190 nan 0.000 0.358 4 A N -0.017 122.760 122.820 -0.072 0.000 5.798 4 A HA -0.183 4.137 4.320 0.000 0.000 0.300 4 A C 0.514 178.095 177.584 -0.004 0.000 1.909 4 A CA 2.641 54.640 52.037 -0.063 0.000 0.724 4 A CB -1.860 17.049 19.000 -0.153 0.000 1.265 4 A HN 1.636 nan 8.150 nan 0.000 0.385 5 K N -4.240 116.163 120.400 0.005 0.000 3.558 5 K HA 0.651 4.971 4.320 0.000 0.000 0.437 5 K C 0.079 176.701 176.600 0.036 0.000 0.918 5 K CA 0.904 57.209 56.287 0.030 0.000 0.758 5 K CB -0.419 32.117 32.500 0.059 0.000 1.442 5 K HN 2.486 nan 8.250 nan 0.000 0.542 6 A N -1.849 121.002 122.820 0.053 0.000 2.973 6 A HA 0.174 4.494 4.320 0.000 0.000 0.215 6 A C -2.416 175.197 177.584 0.049 0.000 2.234 6 A CA 0.160 52.228 52.037 0.052 0.000 1.408 6 A CB -1.040 17.978 19.000 0.030 0.000 0.698 6 A HN 0.398 nan 8.150 nan 0.000 0.460 7 P HA 0.305 nan 4.420 nan 0.000 0.237 7 P C -0.913 176.415 177.300 0.048 0.000 1.149 7 P CA 1.235 64.358 63.100 0.038 0.000 1.254 7 P CB -0.021 31.700 31.700 0.035 0.000 1.382 8 V N 3.825 123.766 119.914 0.044 0.000 2.612 8 V HA 0.496 4.616 4.120 0.000 0.000 0.301 8 V C -0.361 175.755 176.094 0.036 0.000 1.059 8 V CA -0.816 61.513 62.300 0.048 0.000 0.886 8 V CB 2.596 34.455 31.823 0.060 0.000 1.007 8 V HN 0.161 nan 8.190 nan 0.000 0.426 9 V N 5.363 125.299 119.914 0.037 0.000 2.668 9 V HA 0.719 4.839 4.120 0.000 0.000 0.304 9 V C -1.284 174.829 176.094 0.032 0.000 1.071 9 V CA -0.382 61.934 62.300 0.027 0.000 0.894 9 V CB 2.298 34.134 31.823 0.021 0.000 1.008 9 V HN 0.829 nan 8.190 nan 0.000 0.425 10 V N 10.089 130.021 119.914 0.029 0.000 2.266 10 V HA 0.660 4.780 4.120 0.000 0.000 0.266 10 V C -2.008 174.102 176.094 0.026 0.000 1.036 10 V CA -0.848 61.475 62.300 0.038 0.000 0.828 10 V CB 1.284 33.148 31.823 0.068 0.000 1.081 10 V HN 0.976 nan 8.190 nan 0.000 0.449 11 P HA 0.410 nan 4.420 nan 0.000 0.224 11 P C 0.008 177.316 177.300 0.014 0.000 1.161 11 P CA 0.209 63.318 63.100 0.014 0.000 0.760 11 P CB 0.946 32.651 31.700 0.009 0.000 1.353 12 A N -0.342 122.484 122.820 0.009 0.000 2.666 12 A HA 0.562 4.882 4.320 0.000 0.000 0.312 12 A C 0.784 178.372 177.584 0.007 0.000 1.471 12 A CA 0.201 52.242 52.037 0.007 0.000 1.134 12 A CB -1.587 17.414 19.000 0.003 0.000 1.129 12 A HN 0.705 nan 8.150 nan 0.000 0.539 13 G N 0.724 109.530 108.800 0.010 0.000 2.147 13 G HA2 0.183 4.143 3.960 0.000 0.000 0.128 13 G HA3 0.183 4.143 3.960 0.000 0.000 0.128 13 G C -0.168 174.742 174.900 0.016 0.000 1.026 13 G CA 0.156 45.262 45.100 0.010 0.000 0.693 13 G HN 2.120 nan 8.290 nan 0.000 0.499 14 V N -3.354 116.572 119.914 0.021 0.000 3.048 14 V HA 0.921 5.041 4.120 0.000 0.000 0.303 14 V C -1.548 174.565 176.094 0.031 0.000 1.214 14 V CA -1.169 61.147 62.300 0.027 0.000 0.984 14 V CB 2.366 34.209 31.823 0.033 0.000 1.054 14 V HN 0.160 nan 8.190 nan 0.000 0.430 15 D N 1.001 121.419 120.400 0.030 0.000 2.947 15 D HA 0.619 5.259 4.640 0.000 0.000 0.224 15 D C -1.313 174.997 176.300 0.017 0.000 1.230 15 D CA -0.166 53.852 54.000 0.031 0.000 0.871 15 D CB 2.589 43.400 40.800 0.019 0.000 1.671 15 D HN 0.609 nan 8.370 nan 0.000 0.507 16 V N 3.871 123.795 119.914 0.016 0.000 2.350 16 V HA 0.382 4.502 4.120 0.000 0.000 0.276 16 V C 0.331 176.331 176.094 -0.156 0.000 1.028 16 V CA -0.464 61.795 62.300 -0.068 0.000 0.860 16 V CB 1.386 33.154 31.823 -0.091 0.000 0.990 16 V HN 0.339 nan 8.190 nan 0.000 0.453 17 K N 6.259 126.583 120.400 -0.127 0.000 2.530 17 K HA 0.377 4.697 4.320 0.000 0.000 0.230 17 K C 0.382 176.905 176.600 -0.129 0.000 1.002 17 K CA -0.503 55.711 56.287 -0.121 0.000 1.014 17 K CB 0.839 33.300 32.500 -0.065 0.000 1.286 17 K HN 0.711 nan 8.250 nan 0.000 0.480 18 I N 0.005 120.465 120.570 -0.182 0.000 2.154 18 I HA 0.019 4.189 4.170 0.000 0.000 0.163 18 I C 0.510 176.574 176.117 -0.088 0.000 1.435 18 I CA 0.436 61.649 61.300 -0.145 0.000 0.546 18 I CB -0.053 37.847 38.000 -0.167 0.000 1.912 18 I HN 0.729 nan 8.210 nan 0.000 1.151 19 N N -2.139 116.518 118.700 -0.071 0.000 2.531 19 N HA 0.090 4.830 4.740 0.000 0.000 0.302 19 N C 0.665 176.151 175.510 -0.039 0.000 0.681 19 N CA 0.869 53.890 53.050 -0.048 0.000 0.948 19 N CB 0.603 39.067 38.487 -0.039 0.000 2.233 19 N HN 0.898 nan 8.380 nan 0.000 1.422 20 G N 1.073 109.848 108.800 -0.043 0.000 2.033 20 G HA2 -0.055 3.905 3.960 0.000 0.000 0.088 20 G HA3 -0.055 3.905 3.960 0.000 0.000 0.088 20 G C 0.154 175.032 174.900 -0.036 0.000 0.790 20 G CA 0.611 45.690 45.100 -0.035 0.000 1.131 20 G HN 0.244 nan 8.290 nan 0.000 0.361 21 Q N -0.017 119.772 119.800 -0.018 0.000 2.084 21 Q HA 0.248 4.588 4.340 0.000 0.000 0.202 21 Q C 1.565 177.557 176.000 -0.013 0.000 0.978 21 Q CA 1.635 57.435 55.803 -0.005 0.000 0.844 21 Q CB 0.039 28.782 28.738 0.008 0.000 0.898 21 Q HN 0.503 nan 8.270 nan 0.000 0.426 22 V N -0.432 119.471 119.914 -0.018 0.000 3.109 22 V HA 0.506 4.626 4.120 0.000 0.000 0.317 22 V C -0.602 175.470 176.094 -0.036 0.000 1.074 22 V CA -0.652 61.637 62.300 -0.018 0.000 1.033 22 V CB 1.565 33.381 31.823 -0.011 0.000 1.111 22 V HN 0.203 nan 8.190 nan 0.000 0.458 23 I N 2.087 122.638 120.570 -0.032 0.000 3.466 23 I HA 0.835 5.005 4.170 0.000 0.000 0.311 23 I C -0.233 175.864 176.117 -0.033 0.000 1.155 23 I CA 0.128 61.400 61.300 -0.046 0.000 0.959 23 I CB 2.407 40.376 38.000 -0.051 0.000 1.332 23 I HN 0.900 nan 8.210 nan 0.000 0.483 24 T N 1.310 115.841 114.554 -0.038 0.000 2.677 24 T HA 0.652 5.002 4.350 0.000 0.000 0.305 24 T C -2.205 172.483 174.700 -0.019 0.000 1.569 24 T CA -0.286 61.800 62.100 -0.023 0.000 0.984 24 T CB 1.068 69.921 68.868 -0.024 0.000 1.629 24 T HN 0.608 nan 8.240 nan 0.000 0.494 25 I N 1.923 122.490 120.570 -0.005 0.000 2.690 25 I HA 0.449 4.619 4.170 0.000 0.000 0.286 25 I C -0.127 175.996 176.117 0.011 0.000 1.313 25 I CA -0.304 60.999 61.300 0.006 0.000 1.070 25 I CB 1.521 39.533 38.000 0.021 0.000 1.323 25 I HN 0.679 nan 8.210 nan 0.000 0.432 26 K N 4.165 124.570 120.400 0.008 0.000 3.054 26 K HA 0.735 5.055 4.320 0.000 0.000 0.348 26 K C 0.182 176.793 176.600 0.018 0.000 1.024 26 K CA 0.493 56.786 56.287 0.011 0.000 1.316 26 K CB -0.234 32.270 32.500 0.008 0.000 1.328 26 K HN 1.051 nan 8.250 nan 0.000 0.534 27 G N 0.316 109.126 108.800 0.016 0.000 2.690 27 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 27 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 27 G C -0.083 174.826 174.900 0.016 0.000 1.277 27 G CA -0.123 44.987 45.100 0.017 0.000 0.799 27 G HN 0.479 nan 8.290 nan 0.000 0.613 28 K N 0.228 120.636 120.400 0.012 0.000 2.476 28 K HA -0.395 3.925 4.320 0.000 0.000 0.202 28 K C 2.107 178.715 176.600 0.013 0.000 0.677 28 K CA 2.200 58.493 56.287 0.010 0.000 0.906 28 K CB -0.749 31.754 32.500 0.005 0.000 0.389 28 K HN 0.587 nan 8.250 nan 0.000 0.993 29 N N 0.601 119.311 118.700 0.016 0.000 2.053 29 N HA -0.206 4.534 4.740 0.000 0.000 0.200 29 N C 1.334 176.857 175.510 0.021 0.000 1.041 29 N CA 2.132 55.195 53.050 0.022 0.000 0.882 29 N CB -0.208 38.299 38.487 0.033 0.000 1.080 29 N HN 0.589 nan 8.380 nan 0.000 0.481 30 G N -0.844 107.971 108.800 0.024 0.000 2.601 30 G HA2 0.146 4.106 3.960 0.000 0.000 0.080 30 G HA3 0.146 4.106 3.960 0.000 0.000 0.080 30 G C -1.533 173.379 174.900 0.021 0.000 1.046 30 G CA -0.461 44.651 45.100 0.020 0.000 1.143 30 G HN 0.257 nan 8.290 nan 0.000 0.507 31 E N -0.545 119.666 120.200 0.018 0.000 2.299 31 E HA 0.690 5.040 4.350 0.000 0.000 0.265 31 E C -1.165 175.445 176.600 0.018 0.000 0.911 31 E CA -0.741 55.668 56.400 0.015 0.000 0.789 31 E CB 2.643 32.348 29.700 0.008 0.000 1.246 31 E HN 0.679 nan 8.360 nan 0.000 0.427 32 L N -2.299 118.933 121.223 0.015 0.000 2.671 32 L HA 0.684 5.024 4.340 0.000 0.000 0.259 32 L C -0.485 176.390 176.870 0.008 0.000 1.021 32 L CA -0.773 54.075 54.840 0.014 0.000 0.871 32 L CB 1.455 43.527 42.059 0.021 0.000 1.472 32 L HN 0.470 nan 8.230 nan 0.000 0.410 33 T N -0.868 113.690 114.554 0.006 0.000 2.718 33 T HA 0.914 5.264 4.350 0.000 0.000 0.267 33 T C -0.974 173.729 174.700 0.006 0.000 0.957 33 T CA -0.805 61.296 62.100 0.003 0.000 1.025 33 T CB 1.539 70.408 68.868 0.001 0.000 1.355 33 T HN 0.803 nan 8.240 nan 0.000 0.572 34 R N 0.989 121.492 120.500 0.005 0.000 3.958 34 R HA 0.257 4.597 4.340 0.000 0.000 0.304 34 R C -0.921 175.386 176.300 0.012 0.000 1.016 34 R CA -0.069 56.038 56.100 0.011 0.000 1.222 34 R CB 0.352 30.663 30.300 0.018 0.000 1.304 34 R HN 0.809 nan 8.270 nan 0.000 0.462 35 T N 5.261 119.822 114.554 0.012 0.000 3.162 35 T HA 0.239 4.589 4.350 0.000 0.000 0.264 35 T C 0.656 175.372 174.700 0.027 0.000 0.959 35 T CA -0.156 61.953 62.100 0.015 0.000 1.118 35 T CB -0.321 68.554 68.868 0.011 0.000 0.979 35 T HN 0.371 nan 8.240 nan 0.000 0.679 36 L N 3.931 125.176 121.223 0.036 0.000 2.615 36 L HA 0.334 4.674 4.340 0.000 0.000 0.155 36 L C 1.597 178.512 176.870 0.074 0.000 1.194 36 L CA 0.253 55.135 54.840 0.069 0.000 1.826 36 L CB -0.113 41.998 42.059 0.086 0.000 2.324 36 L HN 0.605 nan 8.230 nan 0.000 0.520 37 N N -0.645 118.124 118.700 0.116 0.000 2.498 37 N HA 0.027 4.767 4.740 0.000 0.000 0.287 37 N C -0.296 175.261 175.510 0.079 0.000 1.097 37 N CA -0.486 52.627 53.050 0.105 0.000 0.973 37 N CB 1.258 39.838 38.487 0.156 0.000 1.153 37 N HN 0.393 nan 8.380 nan 0.000 0.472 38 D N 2.085 122.519 120.400 0.058 0.000 2.081 38 D HA -0.121 4.519 4.640 0.000 0.000 0.194 38 D C 1.507 177.834 176.300 0.045 0.000 0.986 38 D CA 1.749 55.773 54.000 0.041 0.000 0.837 38 D CB -0.025 40.794 40.800 0.031 0.000 0.985 38 D HN 0.627 nan 8.370 nan 0.000 0.448 39 A N 0.223 123.077 122.820 0.056 0.000 1.984 39 A HA 0.161 4.481 4.320 0.000 0.000 0.214 39 A C 0.868 178.494 177.584 0.069 0.000 1.173 39 A CA 0.042 52.110 52.037 0.052 0.000 0.673 39 A CB -0.058 18.971 19.000 0.048 0.000 0.830 39 A HN 0.100 nan 8.150 nan 0.000 0.453 40 V N 1.689 121.669 119.914 0.110 0.000 2.555 40 V HA 0.272 4.392 4.120 0.000 0.000 0.286 40 V C -0.007 176.208 176.094 0.201 0.000 1.044 40 V CA -0.095 62.308 62.300 0.171 0.000 1.026 40 V CB 0.587 32.541 31.823 0.219 0.000 0.981 40 V HN 0.491 nan 8.190 nan 0.000 0.480 41 E N 1.910 122.204 120.200 0.157 0.000 2.410 41 E HA 0.586 4.936 4.350 0.000 0.000 0.269 41 E C -0.313 176.137 176.600 -0.250 0.000 0.937 41 E CA -0.768 55.603 56.400 -0.048 0.000 0.793 41 E CB 2.585 32.258 29.700 -0.046 0.000 1.314 41 E HN 0.464 nan 8.360 nan 0.000 0.447 42 V N -0.797 118.815 119.914 -0.504 0.000 5.633 42 V HA 0.538 4.658 4.120 0.000 0.000 0.273 42 V C -0.106 175.869 176.094 -0.198 0.000 1.423 42 V CA -0.138 61.793 62.300 -0.615 0.000 0.638 42 V CB 0.059 31.525 31.823 -0.596 0.000 1.323 42 V HN 0.642 nan 8.190 nan 0.000 0.370 43 K N -0.494 119.833 120.400 -0.122 0.000 2.560 43 K HA 0.264 4.584 4.320 0.000 0.000 0.276 43 K C -1.807 174.815 176.600 0.038 0.000 1.025 43 K CA -0.447 55.830 56.287 -0.017 0.000 0.974 43 K CB 0.731 33.235 32.500 0.007 0.000 1.347 43 K HN 0.969 nan 8.250 nan 0.000 0.447 44 H N 2.673 121.716 119.070 -0.044 0.000 2.820 44 H HA 0.573 5.129 4.556 0.000 0.000 0.278 44 H C -0.606 174.712 175.328 -0.015 0.000 1.142 44 H CA 0.311 56.341 56.048 -0.030 0.000 1.346 44 H CB 0.523 30.267 29.762 -0.030 0.000 1.438 44 H HN 0.656 nan 8.280 nan 0.000 0.473 45 A N 3.890 126.555 122.820 -0.258 0.000 2.452 45 A HA 0.275 4.595 4.320 0.000 0.000 0.285 45 A C 0.867 178.267 177.584 -0.307 0.000 1.209 45 A CA -0.149 51.753 52.037 -0.225 0.000 0.940 45 A CB 0.436 19.378 19.000 -0.097 0.000 1.440 45 A HN 0.837 nan 8.150 nan 0.000 0.480 46 D N 0.934 121.232 120.400 -0.170 0.000 2.612 46 D HA -0.315 4.325 4.640 0.000 0.000 0.279 46 D C 0.732 176.948 176.300 -0.140 0.000 1.324 46 D CA 2.264 56.185 54.000 -0.131 0.000 1.135 46 D CB -0.641 40.117 40.800 -0.070 0.000 1.774 46 D HN 0.669 nan 8.370 nan 0.000 0.598 47 N N -0.916 117.735 118.700 -0.081 0.000 2.250 47 N HA -0.015 4.725 4.740 0.000 0.000 0.190 47 N C 0.118 175.607 175.510 -0.034 0.000 1.116 47 N CA 0.150 53.171 53.050 -0.049 0.000 0.881 47 N CB -0.007 38.471 38.487 -0.016 0.000 1.006 47 N HN 0.285 nan 8.380 nan 0.000 0.491 48 T N 1.009 115.536 114.554 -0.045 0.000 2.851 48 T HA 0.456 4.806 4.350 0.000 0.000 0.298 48 T C -0.459 174.228 174.700 -0.023 0.000 0.977 48 T CA -0.395 61.694 62.100 -0.020 0.000 1.126 48 T CB 0.111 68.971 68.868 -0.014 0.000 0.916 48 T HN 0.022 nan 8.240 nan 0.000 0.529 49 L N 4.226 125.461 121.223 0.019 0.000 2.298 49 L HA 0.797 5.137 4.340 0.000 0.000 0.268 49 L C 1.009 177.908 176.870 0.049 0.000 1.010 49 L CA -0.378 54.486 54.840 0.040 0.000 0.812 49 L CB 2.053 44.155 42.059 0.072 0.000 1.331 49 L HN 0.986 nan 8.230 nan 0.000 0.450 50 T N -3.300 111.287 114.554 0.054 0.000 2.606 50 T HA 0.704 5.054 4.350 0.000 0.000 0.289 50 T C -1.013 173.790 174.700 0.172 0.000 1.113 50 T CA -0.695 61.465 62.100 0.101 0.000 1.106 50 T CB 1.135 70.055 68.868 0.087 0.000 1.611 50 T HN 0.342 nan 8.240 nan 0.000 0.471 51 F N -1.225 118.770 119.950 0.074 0.000 2.799 51 F HA 0.535 5.062 4.527 -0.000 0.000 0.316 51 F C -1.322 174.550 175.800 0.121 0.000 1.155 51 F CA -0.247 57.807 58.000 0.090 0.000 0.916 51 F CB 1.763 40.820 39.000 0.095 0.000 1.294 51 F HN 1.194 nan 8.300 nan 0.000 0.447 52 G N 2.681 111.989 108.800 0.846 0.000 2.716 52 G HA2 0.514 4.474 3.960 0.000 0.000 0.299 52 G HA3 0.514 4.474 3.960 0.000 0.000 0.299 52 G C -3.507 171.593 174.900 0.333 0.000 1.450 52 G CA -1.168 44.197 45.100 0.441 0.000 0.968 52 G HN 0.161 nan 8.290 nan 0.000 0.566 53 P HA 0.236 nan 4.420 nan 0.000 0.276 53 P C 0.607 177.880 177.300 -0.045 0.000 1.264 53 P CA -0.417 62.625 63.100 -0.096 0.000 0.769 53 P CB 0.743 32.186 31.700 -0.428 0.000 0.840 54 R N 1.706 122.217 120.500 0.018 0.000 2.346 54 R HA 0.087 4.427 4.340 0.000 0.000 0.208 54 R C 0.292 176.516 176.300 -0.126 0.000 1.052 54 R CA 0.717 56.809 56.100 -0.013 0.000 1.116 54 R CB -0.402 29.917 30.300 0.033 0.000 1.003 54 R HN 0.545 nan 8.270 nan 0.000 0.482 55 D N -2.086 118.154 120.400 -0.266 0.000 2.615 55 D HA 0.179 4.819 4.640 0.000 0.000 0.267 55 D C -0.319 175.653 176.300 -0.547 0.000 1.236 55 D CA -0.438 53.285 54.000 -0.461 0.000 0.839 55 D CB 1.733 42.075 40.800 -0.763 0.000 1.380 55 D HN 0.047 nan 8.370 nan 0.000 0.433 56 G N 0.861 109.360 108.800 -0.503 0.000 3.702 56 G HA2 0.261 4.221 3.960 0.000 0.000 0.288 56 G HA3 0.261 4.221 3.960 0.000 0.000 0.288 56 G C -0.108 174.610 174.900 -0.303 0.000 1.193 56 G CA -0.055 44.825 45.100 -0.366 0.000 0.952 56 G HN 0.253 nan 8.290 nan 0.000 0.544 57 Y N -2.262 117.883 120.300 -0.259 0.000 2.392 57 Y HA 0.707 5.257 4.550 0.000 0.000 0.323 57 Y C 1.290 177.014 175.900 -0.294 0.000 1.291 57 Y CA -2.408 55.564 58.100 -0.213 0.000 1.345 57 Y CB 0.548 38.922 38.460 -0.143 0.000 1.320 57 Y HN -0.043 nan 8.280 nan 0.000 0.518 58 A N 0.322 123.162 122.820 0.034 0.000 2.015 58 A HA -0.128 4.192 4.320 0.000 0.000 0.219 58 A C 1.357 178.891 177.584 -0.084 0.000 1.163 58 A CA 1.500 53.522 52.037 -0.025 0.000 0.646 58 A CB -1.030 17.980 19.000 0.015 0.000 0.806 58 A HN 0.834 nan 8.150 nan 0.000 0.448 59 D N 0.253 120.549 120.400 -0.173 0.000 2.354 59 D HA -0.007 4.633 4.640 0.000 0.000 0.216 59 D C 1.746 177.931 176.300 -0.191 0.000 0.970 59 D CA 0.999 54.847 54.000 -0.254 0.000 0.905 59 D CB -0.381 40.104 40.800 -0.525 0.000 0.903 59 D HN 0.447 nan 8.370 nan 0.000 0.508 60 G N 0.432 109.136 108.800 -0.161 0.000 2.798 60 G HA2 -0.219 3.741 3.960 0.000 0.000 0.202 60 G HA3 -0.219 3.741 3.960 0.000 0.000 0.202 60 G C 0.973 175.688 174.900 -0.308 0.000 1.432 60 G CA 0.062 44.973 45.100 -0.316 0.000 0.861 60 G HN 0.227 nan 8.290 nan 0.000 0.598 61 W N 1.635 122.896 121.300 -0.064 0.000 2.596 61 W HA 0.057 4.717 4.660 -0.000 0.000 0.255 61 W C 2.541 178.999 176.519 -0.101 0.000 1.232 61 W CA 0.559 57.845 57.345 -0.099 0.000 1.230 61 W CB -1.001 28.429 29.460 -0.051 0.000 1.141 61 W HN 0.385 nan 8.180 nan 0.000 0.628 62 A N 0.613 123.460 122.820 0.044 0.000 2.021 62 A HA -0.177 4.143 4.320 0.000 0.000 0.216 62 A C 2.115 179.661 177.584 -0.063 0.000 1.163 62 A CA 1.241 53.279 52.037 0.000 0.000 0.676 62 A CB -0.612 18.378 19.000 -0.017 0.000 0.818 62 A HN 0.437 nan 8.150 nan 0.000 0.453 63 Q N -0.023 119.691 119.800 -0.142 0.000 2.096 63 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 63 Q C 2.021 177.867 176.000 -0.257 0.000 0.982 63 Q CA 1.927 57.602 55.803 -0.213 0.000 0.850 63 Q CB -0.597 27.938 28.738 -0.338 0.000 0.901 63 Q HN 0.435 nan 8.270 nan 0.000 0.422 64 A N 1.740 124.377 122.820 -0.306 0.000 1.828 64 A HA -0.046 4.274 4.320 0.000 0.000 0.215 64 A C 2.540 180.116 177.584 -0.013 0.000 1.203 64 A CA 1.632 53.549 52.037 -0.201 0.000 0.614 64 A CB -1.745 17.215 19.000 -0.067 0.000 0.844 64 A HN 0.593 nan 8.150 nan 0.000 0.445 65 G N -1.675 107.133 108.800 0.013 0.000 2.475 65 G HA2 -0.177 3.783 3.960 0.000 0.000 0.220 65 G HA3 -0.177 3.783 3.960 0.000 0.000 0.220 65 G C 1.443 176.357 174.900 0.023 0.000 1.125 65 G CA 1.744 46.861 45.100 0.028 0.000 0.755 65 G HN 0.469 nan 8.290 nan 0.000 0.565 66 T N 0.331 114.890 114.554 0.008 0.000 3.054 66 T HA 0.402 4.752 4.350 0.000 0.000 0.259 66 T C 2.544 177.268 174.700 0.039 0.000 1.092 66 T CA 0.817 62.924 62.100 0.013 0.000 1.121 66 T CB 0.049 68.914 68.868 -0.004 0.000 0.912 66 T HN 0.387 nan 8.240 nan 0.000 0.489 67 A N 2.312 125.165 122.820 0.056 0.000 1.858 67 A HA 0.083 4.403 4.320 0.000 0.000 0.215 67 A C 1.829 179.509 177.584 0.161 0.000 1.320 67 A CA 0.537 52.667 52.037 0.154 0.000 0.601 67 A CB -0.445 18.719 19.000 0.272 0.000 0.976 67 A HN 0.358 nan 8.150 nan 0.000 0.470 68 R N 0.295 120.909 120.500 0.189 0.000 2.389 68 R HA 0.229 4.569 4.340 0.000 0.000 0.210 68 R C 0.940 177.299 176.300 0.098 0.000 1.157 68 R CA 0.447 56.640 56.100 0.154 0.000 1.169 68 R CB -0.390 30.015 30.300 0.176 0.000 1.004 68 R HN 0.445 nan 8.270 nan 0.000 0.482 69 A N -0.142 122.725 122.820 0.079 0.000 2.431 69 A HA 0.130 4.450 4.320 0.000 0.000 0.239 69 A C 1.424 179.035 177.584 0.045 0.000 1.230 69 A CA -0.093 51.977 52.037 0.055 0.000 0.928 69 A CB 0.380 19.404 19.000 0.039 0.000 1.006 69 A HN 0.203 nan 8.150 nan 0.000 0.520 70 L N -1.040 120.217 121.223 0.056 0.000 2.500 70 L HA 0.228 4.568 4.340 0.000 0.000 0.219 70 L C 1.804 178.706 176.870 0.053 0.000 1.057 70 L CA 0.988 55.854 54.840 0.043 0.000 0.854 70 L CB -0.616 41.471 42.059 0.047 0.000 1.078 70 L HN 0.288 nan 8.230 nan 0.000 0.480 71 L N 0.390 121.657 121.223 0.072 0.000 2.012 71 L HA -0.160 4.180 4.340 0.000 0.000 0.210 71 L C 1.332 178.242 176.870 0.066 0.000 1.073 71 L CA 1.489 56.370 54.840 0.068 0.000 0.748 71 L CB -0.914 41.194 42.059 0.082 0.000 0.891 71 L HN 0.236 nan 8.230 nan 0.000 0.431 72 N N -0.996 117.746 118.700 0.071 0.000 2.575 72 N HA 0.069 4.809 4.740 0.000 0.000 0.275 72 N C 0.378 175.941 175.510 0.088 0.000 1.202 72 N CA 0.464 53.559 53.050 0.076 0.000 0.945 72 N CB 0.058 38.588 38.487 0.071 0.000 1.247 72 N HN 0.275 nan 8.380 nan 0.000 0.510 73 S N -2.200 113.548 115.700 0.080 0.000 2.960 73 S HA 0.249 4.719 4.470 0.000 0.000 0.256 73 S C 0.937 175.586 174.600 0.081 0.000 1.017 73 S CA -0.375 57.868 58.200 0.072 0.000 1.144 73 S CB -0.040 63.158 63.200 -0.003 0.000 1.109 73 S HN 0.133 nan 8.310 nan 0.000 0.638 74 M N 0.937 120.595 119.600 0.096 0.000 2.879 74 M HA 0.258 4.738 4.480 0.000 0.000 0.241 74 M C 2.092 178.459 176.300 0.110 0.000 1.523 74 M CA 0.818 56.174 55.300 0.092 0.000 1.195 74 M CB -0.293 32.342 32.600 0.057 0.000 1.277 74 M HN 0.217 nan 8.290 nan 0.000 0.557 75 V N 0.374 120.344 119.914 0.093 0.000 2.490 75 V HA -0.128 3.992 4.120 0.000 0.000 0.250 75 V C 1.809 177.954 176.094 0.085 0.000 1.061 75 V CA 1.764 64.110 62.300 0.076 0.000 1.064 75 V CB -0.854 31.006 31.823 0.062 0.000 0.670 75 V HN 0.514 nan 8.190 nan 0.000 0.461 76 I N 1.134 121.788 120.570 0.141 0.000 3.059 76 I HA 0.133 4.303 4.170 0.000 0.000 0.270 76 I C 2.569 178.832 176.117 0.243 0.000 1.238 76 I CA 0.982 62.372 61.300 0.151 0.000 1.478 76 I CB -0.931 37.249 38.000 0.300 0.000 1.097 76 I HN 0.423 nan 8.210 nan 0.000 0.455 77 G N 1.527 110.544 108.800 0.360 0.000 2.408 77 G HA2 -0.094 3.866 3.960 0.000 0.000 0.215 77 G HA3 -0.094 3.866 3.960 0.000 0.000 0.215 77 G C 1.674 176.685 174.900 0.184 0.000 1.156 77 G CA 1.121 46.471 45.100 0.417 0.000 0.793 77 G HN 0.324 nan 8.290 nan 0.000 0.535 78 V N -0.543 119.433 119.914 0.103 0.000 2.374 78 V HA 0.024 4.144 4.120 0.000 0.000 0.241 78 V C 2.697 178.801 176.094 0.016 0.000 1.034 78 V CA 1.959 64.292 62.300 0.054 0.000 1.037 78 V CB -1.165 30.685 31.823 0.045 0.000 0.682 78 V HN 0.341 nan 8.190 nan 0.000 0.463 79 T N -2.842 111.715 114.554 0.004 0.000 3.227 79 T HA 0.099 4.449 4.350 0.000 0.000 0.257 79 T C 1.096 175.760 174.700 -0.061 0.000 1.162 79 T CA 1.099 63.187 62.100 -0.020 0.000 1.051 79 T CB -0.111 68.749 68.868 -0.014 0.000 0.953 79 T HN 0.627 nan 8.240 nan 0.000 0.535 80 E N 0.701 120.843 120.200 -0.097 0.000 3.567 80 E HA 0.444 4.794 4.350 0.000 0.000 0.207 80 E C 0.543 177.047 176.600 -0.160 0.000 1.278 80 E CA 0.488 56.777 56.400 -0.185 0.000 1.316 80 E CB 0.639 30.107 29.700 -0.387 0.000 2.414 80 E HN 0.474 nan 8.360 nan 0.000 0.544 81 G N 2.028 110.711 108.800 -0.195 0.000 3.434 81 G HA2 -0.109 3.851 3.960 0.000 0.000 0.686 81 G HA3 -0.109 3.851 3.960 0.000 0.000 0.686 81 G C -0.838 173.973 174.900 -0.149 0.000 1.099 81 G CA -0.497 44.564 45.100 -0.064 0.000 0.931 81 G HN 0.027 nan 8.290 nan 0.000 0.520 82 F N 1.367 121.324 119.950 0.012 0.000 2.375 82 F HA 0.724 5.251 4.527 0.000 0.000 0.333 82 F C 1.339 177.147 175.800 0.013 0.000 1.104 82 F CA 0.461 58.467 58.000 0.010 0.000 1.149 82 F CB 2.129 41.133 39.000 0.006 0.000 1.190 82 F HN 0.572 nan 8.300 nan 0.000 0.533 83 T N 0.552 115.216 114.554 0.182 0.000 2.841 83 T HA 0.695 5.045 4.350 0.000 0.000 0.283 83 T C -1.001 173.764 174.700 0.109 0.000 1.000 83 T CA -1.042 61.123 62.100 0.107 0.000 0.977 83 T CB 2.012 70.910 68.868 0.051 0.000 0.979 83 T HN 0.375 nan 8.240 nan 0.000 0.446 84 K N 1.686 122.144 120.400 0.095 0.000 2.636 84 K HA 0.251 4.571 4.320 0.000 0.000 0.286 84 K C -1.345 175.328 176.600 0.121 0.000 1.100 84 K CA -0.226 56.119 56.287 0.096 0.000 0.991 84 K CB 1.126 33.664 32.500 0.064 0.000 1.323 84 K HN 0.571 nan 8.250 nan 0.000 0.478 85 K N 3.726 124.195 120.400 0.116 0.000 2.276 85 K HA 0.315 4.635 4.320 0.000 0.000 0.285 85 K C -0.221 176.455 176.600 0.126 0.000 1.062 85 K CA -0.601 55.749 56.287 0.104 0.000 0.918 85 K CB 0.701 33.243 32.500 0.071 0.000 1.055 85 K HN 0.382 nan 8.250 nan 0.000 0.477 86 L N 4.781 126.072 121.223 0.114 0.000 2.449 86 L HA 0.176 4.516 4.340 0.000 0.000 0.255 86 L C 0.282 177.175 176.870 0.038 0.000 1.167 86 L CA 0.176 55.068 54.840 0.086 0.000 1.090 86 L CB 0.026 42.148 42.059 0.106 0.000 1.385 86 L HN 0.534 nan 8.230 nan 0.000 0.411 87 Q N 1.785 121.596 119.800 0.018 0.000 2.271 87 Q HA 0.244 4.584 4.340 0.000 0.000 0.273 87 Q C -0.471 175.516 176.000 -0.022 0.000 1.051 87 Q CA 0.052 55.857 55.803 0.004 0.000 0.901 87 Q CB 1.434 30.172 28.738 -0.001 0.000 1.174 87 Q HN 0.454 nan 8.270 nan 0.000 0.385 88 L N 3.951 125.172 121.223 -0.003 0.000 2.276 88 L HA 0.274 4.614 4.340 0.000 0.000 0.286 88 L C 0.047 176.867 176.870 -0.085 0.000 1.061 88 L CA -0.471 54.365 54.840 -0.007 0.000 0.807 88 L CB 1.029 43.147 42.059 0.098 0.000 1.177 88 L HN 0.444 nan 8.230 nan 0.000 0.429 89 V N 2.055 121.812 119.914 -0.261 0.000 4.251 89 V HA 0.751 4.871 4.120 0.000 0.000 0.277 89 V C 1.139 176.891 176.094 -0.570 0.000 1.292 89 V CA 0.107 62.212 62.300 -0.325 0.000 0.841 89 V CB 0.216 31.864 31.823 -0.293 0.000 1.273 89 V HN 0.953 nan 8.190 nan 0.000 0.441 90 G N -0.507 108.016 108.800 -0.461 0.000 2.596 90 G HA2 -0.217 3.743 3.960 0.000 0.000 0.304 90 G HA3 -0.217 3.743 3.960 0.000 0.000 0.304 90 G C 0.279 175.137 174.900 -0.071 0.000 1.189 90 G CA 0.699 45.564 45.100 -0.391 0.000 0.986 90 G HN 1.181 nan 8.290 nan 0.000 0.548 91 V N 0.043 120.092 119.914 0.225 0.000 6.113 91 V HA 0.682 4.802 4.120 0.000 0.000 0.273 91 V C 2.357 178.673 176.094 0.370 0.000 1.580 91 V CA 0.752 63.208 62.300 0.261 0.000 0.634 91 V CB 0.120 32.058 31.823 0.191 0.000 1.447 91 V HN 1.778 nan 8.190 nan 0.000 0.389 92 G N -0.915 107.993 108.800 0.180 0.000 3.270 92 G HA2 -0.125 3.835 3.960 0.000 0.000 0.207 92 G HA3 -0.125 3.835 3.960 0.000 0.000 0.207 92 G C 0.026 174.961 174.900 0.059 0.000 1.249 92 G CA 0.142 45.291 45.100 0.082 0.000 1.214 92 G HN 0.566 nan 8.290 nan 0.000 0.502 93 Y N 0.808 121.099 120.300 -0.014 0.000 2.644 93 Y HA 0.175 4.725 4.550 -0.000 0.000 0.354 93 Y C 1.401 177.296 175.900 -0.007 0.000 1.166 93 Y CA -0.761 57.332 58.100 -0.011 0.000 1.591 93 Y CB 0.024 38.474 38.460 -0.016 0.000 1.346 93 Y HN 0.364 nan 8.280 nan 0.000 0.497 94 R N 1.419 121.966 120.500 0.079 0.000 2.606 94 R HA 0.907 5.247 4.340 0.000 0.000 0.249 94 R C -0.397 175.927 176.300 0.041 0.000 1.127 94 R CA -0.524 55.607 56.100 0.053 0.000 1.133 94 R CB 1.115 31.428 30.300 0.023 0.000 1.243 94 R HN 0.370 nan 8.270 nan 0.000 0.558 95 A N 0.022 122.859 122.820 0.030 0.000 2.898 95 A HA 0.454 4.774 4.320 0.000 0.000 0.192 95 A C -0.328 177.267 177.584 0.018 0.000 1.090 95 A CA -0.130 51.921 52.037 0.023 0.000 1.273 95 A CB -0.101 18.920 19.000 0.034 0.000 1.224 95 A HN 0.919 nan 8.150 nan 0.000 0.561 96 A N 0.458 123.286 122.820 0.013 0.000 2.553 96 A HA 0.457 4.777 4.320 0.000 0.000 0.258 96 A C 0.479 178.068 177.584 0.010 0.000 1.069 96 A CA 0.443 52.487 52.037 0.011 0.000 0.767 96 A CB -0.233 18.771 19.000 0.007 0.000 0.997 96 A HN 0.966 nan 8.150 nan 0.000 0.512 97 V N 3.890 123.812 119.914 0.012 0.000 2.637 97 V HA 0.118 4.238 4.120 0.000 0.000 0.296 97 V C 1.056 177.155 176.094 0.008 0.000 1.046 97 V CA 0.477 62.784 62.300 0.012 0.000 1.066 97 V CB 1.356 33.189 31.823 0.016 0.000 0.968 97 V HN 1.024 nan 8.190 nan 0.000 0.483 98 K N 2.187 122.590 120.400 0.005 0.000 2.399 98 K HA 0.374 4.694 4.320 0.000 0.000 0.196 98 K C 0.639 177.239 176.600 0.001 0.000 1.117 98 K CA 0.746 57.034 56.287 0.002 0.000 0.965 98 K CB 0.605 33.105 32.500 -0.000 0.000 0.983 98 K HN 1.055 nan 8.250 nan 0.000 0.531 99 G N 1.901 110.701 108.800 0.000 0.000 3.055 99 G HA2 -0.134 3.826 3.960 0.000 0.000 0.654 99 G HA3 -0.134 3.826 3.960 0.000 0.000 0.654 99 G C -0.546 174.349 174.900 -0.009 0.000 1.134 99 G CA -0.299 44.800 45.100 -0.001 0.000 1.049 99 G HN 0.166 nan 8.290 nan 0.000 0.458 100 N N -2.274 116.417 118.700 -0.015 0.000 2.778 100 N HA -0.220 4.520 4.740 0.000 0.000 0.249 100 N C 0.712 176.192 175.510 -0.050 0.000 1.069 100 N CA 2.097 55.127 53.050 -0.033 0.000 0.831 100 N CB -0.993 37.478 38.487 -0.027 0.000 1.142 100 N HN 1.543 nan 8.380 nan 0.000 0.573 101 V N -0.824 119.068 119.914 -0.036 0.000 3.342 101 V HA 0.251 4.371 4.120 0.000 0.000 0.494 101 V C 0.259 176.342 176.094 -0.019 0.000 1.598 101 V CA -0.868 61.410 62.300 -0.036 0.000 1.948 101 V CB 0.219 32.030 31.823 -0.021 0.000 1.274 101 V HN 0.285 nan 8.190 nan 0.000 0.650 102 I N 2.459 123.020 120.570 -0.015 0.000 3.015 102 I HA -0.013 4.157 4.170 0.000 0.000 0.309 102 I C 0.457 176.571 176.117 -0.005 0.000 1.229 102 I CA 0.948 62.249 61.300 0.001 0.000 1.430 102 I CB 0.162 38.175 38.000 0.021 0.000 1.347 102 I HN 0.603 nan 8.210 nan 0.000 0.544 103 N N 6.381 125.078 118.700 -0.005 0.000 2.426 103 N HA 0.602 5.342 4.740 0.000 0.000 0.257 103 N C -1.214 174.285 175.510 -0.018 0.000 1.002 103 N CA -0.513 52.532 53.050 -0.009 0.000 0.942 103 N CB 0.573 39.059 38.487 -0.003 0.000 1.112 103 N HN 0.556 nan 8.380 nan 0.000 0.499 104 L N 1.315 122.515 121.223 -0.038 0.000 2.267 104 L HA 0.699 5.039 4.340 0.000 0.000 0.264 104 L C -0.070 176.780 176.870 -0.033 0.000 1.021 104 L CA -0.833 53.981 54.840 -0.043 0.000 0.861 104 L CB 1.833 43.840 42.059 -0.088 0.000 1.443 104 L HN 0.679 nan 8.230 nan 0.000 0.475 105 S N -0.541 115.134 115.700 -0.041 0.000 2.753 105 S HA 0.282 4.752 4.470 0.000 0.000 0.147 105 S C -0.876 173.633 174.600 -0.152 0.000 0.980 105 S CA -0.554 57.618 58.200 -0.046 0.000 1.044 105 S CB -0.765 62.408 63.200 -0.044 0.000 1.715 105 S HN 0.303 nan 8.310 nan 0.000 0.515 106 L N 2.816 123.926 121.223 -0.187 0.000 2.544 106 L HA 0.550 4.890 4.340 0.000 0.000 0.240 106 L C 1.695 178.191 176.870 -0.625 0.000 1.421 106 L CA 1.337 55.834 54.840 -0.572 0.000 1.206 106 L CB -1.339 40.549 42.059 -0.285 0.000 1.463 106 L HN 0.947 nan 8.230 nan 0.000 0.437 107 G N -0.007 108.499 108.800 -0.489 0.000 4.148 107 G HA2 -0.373 3.587 3.960 0.000 0.000 0.221 107 G HA3 -0.373 3.587 3.960 0.000 0.000 0.221 107 G C 0.451 175.279 174.900 -0.120 0.000 1.373 107 G CA -0.064 44.840 45.100 -0.328 0.000 0.940 107 G HN 0.270 nan 8.290 nan 0.000 0.610 108 F N 2.672 122.574 119.950 -0.081 0.000 2.157 108 F HA 0.084 4.611 4.527 -0.000 0.000 0.430 108 F C 1.839 177.643 175.800 0.008 0.000 0.907 108 F CA 0.953 58.950 58.000 -0.005 0.000 0.996 108 F CB -0.059 38.968 39.000 0.045 0.000 0.797 108 F HN 0.138 nan 8.300 nan 0.000 0.500 109 S N 1.734 117.564 115.700 0.216 0.000 2.795 109 S HA -0.121 4.349 4.470 0.000 0.000 0.236 109 S C 0.194 174.881 174.600 0.144 0.000 0.973 109 S CA 0.403 58.675 58.200 0.120 0.000 0.982 109 S CB -0.953 62.298 63.200 0.085 0.000 0.786 109 S HN 0.647 nan 8.310 nan 0.000 0.538 110 H N -0.102 119.020 119.070 0.088 0.000 2.782 110 H HA 0.390 4.946 4.556 -0.000 0.000 0.347 110 H C -2.726 172.637 175.328 0.059 0.000 1.038 110 H CA -1.991 54.086 56.048 0.048 0.000 1.255 110 H CB 1.212 30.985 29.762 0.019 0.000 1.623 110 H HN -0.027 nan 8.280 nan 0.000 0.525 111 P HA -0.072 nan 4.420 nan 0.000 0.273 111 P C -1.120 176.337 177.300 0.262 0.000 1.248 111 P CA -0.042 63.117 63.100 0.099 0.000 0.817 111 P CB 0.476 32.147 31.700 -0.049 0.000 0.995 112 V N -3.242 116.739 119.914 0.112 0.000 2.760 112 V HA 0.623 4.743 4.120 0.000 0.000 0.309 112 V C -1.363 174.734 176.094 0.005 0.000 1.077 112 V CA -0.686 61.647 62.300 0.055 0.000 0.910 112 V CB 2.318 34.103 31.823 -0.063 0.000 1.008 112 V HN 0.322 nan 8.190 nan 0.000 0.424 113 D N 1.954 122.376 120.400 0.037 0.000 2.552 113 D HA 0.225 4.865 4.640 0.000 0.000 0.285 113 D C -0.531 175.812 176.300 0.072 0.000 1.206 113 D CA -0.071 53.951 54.000 0.037 0.000 0.826 113 D CB 0.237 41.062 40.800 0.042 0.000 1.179 113 D HN 0.935 nan 8.370 nan 0.000 0.508 114 H N 1.747 120.807 119.070 -0.017 0.000 3.289 114 H HA 0.034 4.590 4.556 -0.000 0.000 0.248 114 H C 0.266 175.611 175.328 0.028 0.000 1.175 114 H CA -0.283 55.790 56.048 0.042 0.000 1.496 114 H CB 0.236 30.038 29.762 0.066 0.000 1.571 114 H HN 0.252 nan 8.280 nan 0.000 0.495 115 Q N 5.251 124.921 119.800 -0.217 0.000 2.320 115 Q HA -0.047 4.293 4.340 0.000 0.000 0.311 115 Q C -0.502 175.215 176.000 -0.472 0.000 1.083 115 Q CA -0.038 55.616 55.803 -0.248 0.000 1.001 115 Q CB 0.353 29.013 28.738 -0.130 0.000 1.074 115 Q HN 0.762 nan 8.270 nan 0.000 0.379 116 L N 8.037 129.080 121.223 -0.300 0.000 2.536 116 L HA 0.161 4.501 4.340 0.000 0.000 0.282 116 L C -1.903 174.893 176.870 -0.123 0.000 1.174 116 L CA -1.946 52.764 54.840 -0.216 0.000 0.989 116 L CB 0.187 42.195 42.059 -0.084 0.000 1.311 116 L HN 0.630 nan 8.230 nan 0.000 0.455 117 P HA -0.090 nan 4.420 nan 0.000 0.243 117 P C 0.061 177.348 177.300 -0.022 0.000 1.134 117 P CA 0.030 63.100 63.100 -0.050 0.000 1.109 117 P CB 0.074 31.766 31.700 -0.014 0.000 1.140 118 A N 3.881 126.687 122.820 -0.023 0.000 2.422 118 A HA 0.153 4.473 4.320 0.000 0.000 0.299 118 A C 1.602 179.188 177.584 0.002 0.000 0.872 118 A CA 1.221 53.253 52.037 -0.009 0.000 1.207 118 A CB -1.169 17.826 19.000 -0.007 0.000 0.708 118 A HN 0.803 nan 8.150 nan 0.000 0.356 119 G N 1.018 109.824 108.800 0.009 0.000 3.246 119 G HA2 0.319 4.279 3.960 0.000 0.000 0.218 119 G HA3 0.319 4.279 3.960 0.000 0.000 0.218 119 G C -0.119 174.798 174.900 0.028 0.000 0.978 119 G CA 0.309 45.420 45.100 0.019 0.000 0.825 119 G HN 2.092 nan 8.290 nan 0.000 0.546 120 I N -0.053 120.534 120.570 0.028 0.000 2.606 120 I HA 0.638 4.808 4.170 0.000 0.000 0.275 120 I C -0.626 175.513 176.117 0.037 0.000 1.220 120 I CA -1.046 60.278 61.300 0.041 0.000 1.098 120 I CB 0.939 38.971 38.000 0.053 0.000 1.321 120 I HN 0.020 nan 8.210 nan 0.000 0.468 121 T N 3.104 117.678 114.554 0.033 0.000 2.940 121 T HA 0.981 5.331 4.350 0.000 0.000 0.288 121 T C -0.148 174.574 174.700 0.037 0.000 1.033 121 T CA 0.137 62.254 62.100 0.029 0.000 1.033 121 T CB 1.486 70.364 68.868 0.018 0.000 1.079 121 T HN 0.964 nan 8.240 nan 0.000 0.496 122 A N 2.510 125.352 122.820 0.037 0.000 2.443 122 A HA 0.904 5.224 4.320 0.000 0.000 0.278 122 A C -1.153 176.450 177.584 0.032 0.000 1.252 122 A CA -0.649 51.412 52.037 0.041 0.000 0.816 122 A CB 1.286 20.317 19.000 0.053 0.000 1.369 122 A HN 0.789 nan 8.150 nan 0.000 0.446 123 E N -0.267 119.952 120.200 0.032 0.000 2.539 123 E HA 0.243 4.593 4.350 0.000 0.000 0.332 123 E C -1.111 175.505 176.600 0.026 0.000 0.910 123 E CA -0.564 55.852 56.400 0.025 0.000 0.785 123 E CB 1.138 30.850 29.700 0.020 0.000 1.406 123 E HN 0.968 nan 8.360 nan 0.000 0.391 124 C N 2.295 121.611 119.300 0.026 0.000 2.634 124 C HA 0.209 4.669 4.460 0.000 0.000 0.418 124 C C -0.966 174.037 174.990 0.021 0.000 1.373 124 C CA -0.990 58.043 59.018 0.026 0.000 1.756 124 C CB -0.186 27.570 27.740 0.026 0.000 2.589 124 C HN 0.616 nan 8.230 nan 0.000 0.602 125 P HA 0.021 nan 4.420 nan 0.000 0.213 125 P C 0.899 178.208 177.300 0.016 0.000 1.170 125 P CA 1.303 64.413 63.100 0.017 0.000 0.889 125 P CB 0.005 31.715 31.700 0.017 0.000 0.782 126 T N -1.336 113.228 114.554 0.017 0.000 2.944 126 T HA 0.127 4.477 4.350 0.000 0.000 0.284 126 T C 1.067 175.779 174.700 0.020 0.000 1.010 126 T CA -0.578 61.531 62.100 0.016 0.000 1.025 126 T CB 0.855 69.731 68.868 0.014 0.000 1.079 126 T HN 0.080 nan 8.240 nan 0.000 0.516 127 Q N 0.947 120.759 119.800 0.020 0.000 2.443 127 Q HA -0.045 4.295 4.340 0.000 0.000 0.213 127 Q C 0.582 176.601 176.000 0.033 0.000 0.982 127 Q CA 1.159 56.976 55.803 0.024 0.000 0.894 127 Q CB -0.493 28.258 28.738 0.021 0.000 0.947 127 Q HN 0.545 nan 8.270 nan 0.000 0.480 128 T N -2.089 112.485 114.554 0.033 0.000 3.332 128 T HA 0.568 4.918 4.350 0.000 0.000 0.385 128 T C -0.831 173.887 174.700 0.030 0.000 1.695 128 T CA -0.704 61.420 62.100 0.039 0.000 1.397 128 T CB 0.690 69.581 68.868 0.038 0.000 1.100 128 T HN 0.302 nan 8.240 nan 0.000 0.669 129 E N 1.445 121.665 120.200 0.034 0.000 2.389 129 E HA 0.566 4.916 4.350 0.000 0.000 0.281 129 E C -1.683 174.941 176.600 0.040 0.000 1.072 129 E CA -0.836 55.584 56.400 0.033 0.000 0.845 129 E CB 1.738 31.454 29.700 0.028 0.000 1.239 129 E HN 0.570 nan 8.360 nan 0.000 0.434 130 I N -0.085 120.514 120.570 0.047 0.000 3.105 130 I HA 0.576 4.746 4.170 0.000 0.000 0.309 130 I C -1.486 174.668 176.117 0.062 0.000 1.438 130 I CA -0.907 60.424 61.300 0.052 0.000 0.938 130 I CB 1.765 39.800 38.000 0.058 0.000 1.328 130 I HN 0.262 nan 8.210 nan 0.000 0.522 131 V N 2.898 122.850 119.914 0.064 0.000 2.903 131 V HA 0.498 4.618 4.120 0.000 0.000 0.289 131 V C -1.510 174.627 176.094 0.073 0.000 1.355 131 V CA -0.733 61.611 62.300 0.073 0.000 0.953 131 V CB 1.912 33.773 31.823 0.063 0.000 1.102 131 V HN 0.730 nan 8.190 nan 0.000 0.435 132 L N 4.316 125.591 121.223 0.086 0.000 2.485 132 L HA 0.443 4.783 4.340 0.000 0.000 0.275 132 L C 0.079 177.001 176.870 0.087 0.000 1.207 132 L CA -0.055 54.838 54.840 0.089 0.000 0.855 132 L CB -0.088 42.031 42.059 0.100 0.000 1.114 132 L HN 0.488 nan 8.230 nan 0.000 0.485 133 K N 2.625 123.071 120.400 0.078 0.000 2.290 133 K HA 0.357 4.677 4.320 0.000 0.000 0.250 133 K C 0.210 176.870 176.600 0.100 0.000 1.092 133 K CA -0.035 56.296 56.287 0.074 0.000 1.006 133 K CB 1.016 33.546 32.500 0.050 0.000 1.549 133 K HN 0.711 nan 8.250 nan 0.000 0.436 134 G N 0.238 109.134 108.800 0.159 0.000 2.507 134 G HA2 0.515 4.475 3.960 0.000 0.000 0.271 134 G HA3 0.515 4.475 3.960 0.000 0.000 0.271 134 G C 0.065 175.115 174.900 0.250 0.000 1.189 134 G CA -0.028 45.204 45.100 0.220 0.000 0.859 134 G HN 0.532 nan 8.290 nan 0.000 0.542 135 A N 0.229 123.163 122.820 0.190 0.000 1.962 135 A HA 0.469 4.790 4.320 0.000 0.000 0.202 135 A C 0.431 178.089 177.584 0.122 0.000 2.303 135 A CA 0.247 52.386 52.037 0.170 0.000 1.341 135 A CB -0.268 18.786 19.000 0.090 0.000 1.044 135 A HN 0.539 nan 8.150 nan 0.000 0.583 136 D N 0.707 121.116 120.400 0.015 0.000 2.312 136 D HA 0.309 4.949 4.640 0.000 0.000 0.252 136 D C 0.599 176.773 176.300 -0.209 0.000 1.150 136 D CA -0.046 53.911 54.000 -0.070 0.000 0.870 136 D CB 1.055 41.832 40.800 -0.038 0.000 1.153 136 D HN 0.298 nan 8.370 nan 0.000 0.457 137 K N 2.590 122.754 120.400 -0.394 0.000 2.515 137 K HA -0.181 4.139 4.320 0.000 0.000 0.196 137 K C 1.323 177.749 176.600 -0.289 0.000 1.038 137 K CA 0.709 56.650 56.287 -0.577 0.000 0.967 137 K CB 0.149 32.228 32.500 -0.701 0.000 0.780 137 K HN 0.436 nan 8.250 nan 0.000 0.483 138 Q N 0.308 120.004 119.800 -0.174 0.000 2.394 138 Q HA 0.013 4.353 4.340 0.000 0.000 0.218 138 Q C 1.745 177.704 176.000 -0.068 0.000 0.907 138 Q CA 0.399 56.140 55.803 -0.104 0.000 0.919 138 Q CB -0.163 28.533 28.738 -0.071 0.000 1.051 138 Q HN -0.016 nan 8.270 nan 0.000 0.538 139 V N 1.649 121.526 119.914 -0.061 0.000 2.407 139 V HA -0.239 3.881 4.120 0.000 0.000 0.248 139 V C 2.223 178.308 176.094 -0.014 0.000 1.055 139 V CA 1.912 64.198 62.300 -0.023 0.000 1.049 139 V CB -0.933 30.883 31.823 -0.011 0.000 0.662 139 V HN 0.590 nan 8.190 nan 0.000 0.455 140 I N 0.610 121.151 120.570 -0.049 0.000 2.188 140 I HA 0.131 4.301 4.170 0.000 0.000 0.237 140 I C 2.420 178.522 176.117 -0.025 0.000 1.073 140 I CA 1.935 63.220 61.300 -0.025 0.000 1.359 140 I CB -1.697 36.279 38.000 -0.039 0.000 1.083 140 I HN 0.094 nan 8.210 nan 0.000 0.412 141 G N -0.438 108.319 108.800 -0.071 0.000 2.615 141 G HA2 -0.151 3.809 3.960 0.000 0.000 0.213 141 G HA3 -0.151 3.809 3.960 0.000 0.000 0.213 141 G C 1.554 176.430 174.900 -0.041 0.000 1.135 141 G CA 0.440 45.492 45.100 -0.080 0.000 0.772 141 G HN 0.533 nan 8.290 nan 0.000 0.542 142 Q N -0.847 118.945 119.800 -0.013 0.000 2.442 142 Q HA 0.128 4.468 4.340 0.000 0.000 0.228 142 Q C 2.459 178.483 176.000 0.040 0.000 0.902 142 Q CA 0.238 56.047 55.803 0.009 0.000 0.933 142 Q CB 0.440 29.181 28.738 0.006 0.000 1.071 142 Q HN 0.360 nan 8.270 nan 0.000 0.562 143 V N 0.706 120.658 119.914 0.063 0.000 2.951 143 V HA -0.034 4.086 4.120 0.000 0.000 0.255 143 V C 1.910 178.080 176.094 0.128 0.000 1.088 143 V CA 1.427 63.800 62.300 0.122 0.000 1.109 143 V CB 0.123 32.031 31.823 0.142 0.000 0.724 143 V HN 0.295 nan 8.190 nan 0.000 0.471 144 A N -0.247 122.637 122.820 0.106 0.000 1.924 144 A HA 0.262 4.582 4.320 0.000 0.000 0.211 144 A C 2.363 180.057 177.584 0.184 0.000 1.198 144 A CA 1.154 53.277 52.037 0.144 0.000 0.657 144 A CB -0.558 18.525 19.000 0.139 0.000 0.852 144 A HN 0.453 nan 8.150 nan 0.000 0.454 145 A N 0.386 123.302 122.820 0.159 0.000 1.917 145 A HA -0.254 4.066 4.320 0.000 0.000 0.219 145 A C 1.702 179.365 177.584 0.131 0.000 1.182 145 A CA 2.012 54.164 52.037 0.192 0.000 0.633 145 A CB -0.725 18.342 19.000 0.112 0.000 0.819 145 A HN 0.423 nan 8.150 nan 0.000 0.448 146 D N -0.244 120.196 120.400 0.066 0.000 2.271 146 D HA -0.123 4.517 4.640 0.000 0.000 0.207 146 D C 1.827 178.199 176.300 0.119 0.000 0.983 146 D CA 0.885 54.884 54.000 -0.000 0.000 0.878 146 D CB -0.097 40.624 40.800 -0.131 0.000 0.920 146 D HN 0.531 nan 8.370 nan 0.000 0.479 147 L N -0.002 121.333 121.223 0.186 0.000 2.022 147 L HA -0.020 4.320 4.340 0.000 0.000 0.204 147 L C 2.659 179.718 176.870 0.316 0.000 1.076 147 L CA 0.514 55.533 54.840 0.298 0.000 0.749 147 L CB -0.610 41.542 42.059 0.155 0.000 0.903 147 L HN -0.077 nan 8.230 nan 0.000 0.439 148 R N 1.171 121.781 120.500 0.183 0.000 2.154 148 R HA -0.227 4.113 4.340 0.000 0.000 0.248 148 R C 2.042 178.419 176.300 0.128 0.000 1.155 148 R CA 1.623 57.789 56.100 0.109 0.000 0.979 148 R CB -0.274 30.025 30.300 -0.003 0.000 0.869 148 R HN 0.379 nan 8.270 nan 0.000 0.452 149 A N -0.143 122.748 122.820 0.118 0.000 2.125 149 A HA -0.153 4.167 4.320 0.000 0.000 0.219 149 A C 1.386 178.995 177.584 0.043 0.000 1.156 149 A CA 0.893 52.953 52.037 0.040 0.000 0.671 149 A CB -0.542 18.430 19.000 -0.045 0.000 0.794 149 A HN 0.536 nan 8.150 nan 0.000 0.459 150 Y N -1.655 118.713 120.300 0.113 0.000 2.583 150 Y HA 0.245 4.795 4.550 -0.000 0.000 0.293 150 Y C 0.765 176.829 175.900 0.274 0.000 1.157 150 Y CA 0.991 59.226 58.100 0.224 0.000 1.315 150 Y CB 0.299 38.872 38.460 0.188 0.000 1.021 150 Y HN 0.205 nan 8.280 nan 0.000 0.536 151 R N 0.058 120.721 120.500 0.272 0.000 2.943 151 R HA 0.097 4.437 4.340 0.000 0.000 0.276 151 R C -1.091 175.276 176.300 0.113 0.000 1.076 151 R CA -0.349 55.850 56.100 0.166 0.000 0.899 151 R CB 0.181 30.600 30.300 0.199 0.000 1.424 151 R HN 0.180 nan 8.270 nan 0.000 0.344 152 R N 3.021 123.567 120.500 0.077 0.000 2.489 152 R HA 0.313 4.653 4.340 0.000 0.000 0.287 152 R C -1.838 174.470 176.300 0.013 0.000 1.053 152 R CA -1.138 54.985 56.100 0.038 0.000 1.036 152 R CB 0.364 30.685 30.300 0.036 0.000 0.966 152 R HN 0.122 nan 8.270 nan 0.000 0.432 153 P HA -0.133 nan 4.420 nan 0.000 0.196 153 P C -0.978 176.299 177.300 -0.038 0.000 1.360 153 P CA 0.540 63.604 63.100 -0.060 0.000 1.128 153 P CB -0.485 31.154 31.700 -0.102 0.000 1.750 154 E N 2.690 122.887 120.200 -0.005 0.000 2.465 154 E HA -0.000 4.350 4.350 0.000 0.000 0.260 154 E C -1.871 174.720 176.600 -0.016 0.000 0.980 154 E CA -1.749 54.670 56.400 0.030 0.000 0.927 154 E CB -0.356 29.409 29.700 0.108 0.000 0.934 154 E HN 0.294 nan 8.360 nan 0.000 0.459 155 P HA -0.033 nan 4.420 nan 0.000 0.231 155 P C -1.092 175.850 177.300 -0.598 0.000 1.756 155 P CA 0.454 63.379 63.100 -0.292 0.000 0.990 155 P CB -0.286 31.209 31.700 -0.341 0.000 1.973 156 Y N 0.575 120.859 120.300 -0.027 0.000 2.856 156 Y HA 0.141 4.691 4.550 0.000 0.000 0.252 156 Y C 1.615 177.496 175.900 -0.031 0.000 1.145 156 Y CA 0.202 58.287 58.100 -0.024 0.000 1.204 156 Y CB 0.463 38.911 38.460 -0.020 0.000 1.403 156 Y HN -0.048 nan 8.280 nan 0.000 0.462 157 K N -0.540 119.921 120.400 0.101 0.000 2.684 157 K HA 0.420 4.740 4.320 0.000 0.000 0.189 157 K C 0.934 177.518 176.600 -0.027 0.000 1.154 157 K CA 0.497 56.799 56.287 0.025 0.000 1.109 157 K CB 0.954 33.467 32.500 0.022 0.000 0.826 157 K HN 0.310 nan 8.250 nan 0.000 0.501 158 G N 3.023 111.802 108.800 -0.034 0.000 2.187 158 G HA2 -0.354 3.606 3.960 0.000 0.000 0.261 158 G HA3 -0.354 3.606 3.960 0.000 0.000 0.261 158 G C 0.294 175.123 174.900 -0.119 0.000 1.000 158 G CA 0.585 45.642 45.100 -0.071 0.000 0.718 158 G HN 0.421 nan 8.290 nan 0.000 0.519 159 K N 0.634 120.954 120.400 -0.134 0.000 3.354 159 K HA 0.260 4.580 4.320 0.000 0.000 0.295 159 K C 1.034 177.423 176.600 -0.353 0.000 0.831 159 K CA 0.602 56.717 56.287 -0.286 0.000 1.056 159 K CB -0.253 32.099 32.500 -0.246 0.000 1.090 159 K HN 0.522 nan 8.250 nan 0.000 0.410 160 G N -0.047 108.620 108.800 -0.222 0.000 2.524 160 G HA2 0.289 4.249 3.960 0.000 0.000 0.310 160 G HA3 0.289 4.249 3.960 0.000 0.000 0.310 160 G C -0.399 174.424 174.900 -0.127 0.000 1.279 160 G CA -0.779 44.240 45.100 -0.135 0.000 0.974 160 G HN 0.035 nan 8.290 nan 0.000 0.484 161 V N 2.019 121.904 119.914 -0.048 0.000 2.568 161 V HA 0.003 4.123 4.120 0.000 0.000 0.270 161 V C 1.125 177.098 176.094 -0.202 0.000 0.963 161 V CA 0.637 62.904 62.300 -0.056 0.000 1.161 161 V CB -1.572 30.267 31.823 0.027 0.000 0.969 161 V HN 0.812 nan 8.190 nan 0.000 0.464 162 R N 4.208 124.574 120.500 -0.224 0.000 2.787 162 R HA 0.605 4.945 4.340 0.000 0.000 0.271 162 R C -0.601 175.517 176.300 -0.303 0.000 0.993 162 R CA -0.847 55.025 56.100 -0.380 0.000 0.993 162 R CB 1.113 31.282 30.300 -0.219 0.000 1.155 162 R HN 0.308 nan 8.270 nan 0.000 0.486 163 Y N 0.367 120.679 120.300 0.020 0.000 2.330 163 Y HA 0.317 4.867 4.550 0.000 0.000 0.387 163 Y C 1.766 177.677 175.900 0.019 0.000 1.365 163 Y CA 0.023 58.137 58.100 0.024 0.000 1.828 163 Y CB -0.067 38.409 38.460 0.025 0.000 1.696 163 Y HN 0.814 nan 8.280 nan 0.000 0.616 164 A N -0.520 122.427 122.820 0.211 0.000 1.878 164 A HA -0.057 4.263 4.320 0.000 0.000 0.213 164 A C 1.199 178.845 177.584 0.102 0.000 1.192 164 A CA 1.490 53.595 52.037 0.114 0.000 0.619 164 A CB -0.443 18.611 19.000 0.090 0.000 0.837 164 A HN 0.694 nan 8.150 nan 0.000 0.446 165 D N 0.024 120.501 120.400 0.128 0.000 2.706 165 D HA 0.153 4.793 4.640 0.000 0.000 0.236 165 D C -0.308 176.075 176.300 0.138 0.000 1.231 165 D CA 0.055 54.115 54.000 0.101 0.000 0.828 165 D CB -0.015 40.828 40.800 0.070 0.000 1.015 165 D HN 0.565 nan 8.370 nan 0.000 0.484 166 E N 0.989 121.284 120.200 0.159 0.000 1.998 166 E HA 0.113 4.463 4.350 0.000 0.000 0.257 166 E C -0.188 176.439 176.600 0.045 0.000 1.038 166 E CA -0.491 55.994 56.400 0.142 0.000 0.869 166 E CB 0.652 30.390 29.700 0.063 0.000 1.135 166 E HN -0.087 nan 8.360 nan 0.000 0.430 167 V N 4.980 124.920 119.914 0.044 0.000 2.452 167 V HA 0.071 4.191 4.120 0.000 0.000 0.286 167 V C -0.397 175.694 176.094 -0.005 0.000 0.995 167 V CA 0.092 62.400 62.300 0.014 0.000 1.116 167 V CB 0.820 32.652 31.823 0.015 0.000 0.954 167 V HN 0.422 nan 8.190 nan 0.000 0.473 168 V N 8.458 128.357 119.914 -0.025 0.000 2.398 168 V HA 0.624 4.744 4.120 0.000 0.000 0.286 168 V C 0.184 176.249 176.094 -0.047 0.000 1.026 168 V CA -0.826 61.448 62.300 -0.043 0.000 0.868 168 V CB 1.643 33.430 31.823 -0.060 0.000 0.982 168 V HN 0.974 nan 8.190 nan 0.000 0.443 169 R N 3.880 124.345 120.500 -0.058 0.000 2.423 169 R HA 0.323 4.663 4.340 0.000 0.000 0.293 169 R C 0.803 177.038 176.300 -0.108 0.000 1.196 169 R CA 0.158 56.217 56.100 -0.067 0.000 1.262 169 R CB 0.494 30.760 30.300 -0.056 0.000 1.116 169 R HN 0.859 nan 8.270 nan 0.000 0.566 170 T N -1.175 113.314 114.554 -0.109 0.000 3.122 170 T HA 0.149 4.499 4.350 0.000 0.000 0.250 170 T C 0.983 175.591 174.700 -0.154 0.000 1.067 170 T CA -0.064 61.938 62.100 -0.164 0.000 0.966 170 T CB -0.012 68.796 68.868 -0.100 0.000 1.002 170 T HN 0.357 nan 8.240 nan 0.000 0.542 171 K N 1.365 121.702 120.400 -0.105 0.000 2.668 171 K HA 0.093 4.413 4.320 0.000 0.000 0.204 171 K C 0.155 176.709 176.600 -0.077 0.000 1.016 171 K CA 0.195 56.442 56.287 -0.066 0.000 1.131 171 K CB 0.053 32.527 32.500 -0.043 0.000 0.891 171 K HN 0.605 nan 8.250 nan 0.000 0.499 172 E N -0.623 119.480 120.200 -0.162 0.000 2.222 172 E HA 0.532 4.882 4.350 0.000 0.000 0.272 172 E C -0.447 176.122 176.600 -0.052 0.000 0.982 172 E CA -0.446 55.861 56.400 -0.155 0.000 0.842 172 E CB 1.855 31.392 29.700 -0.271 0.000 1.144 172 E HN 0.239 nan 8.360 nan 0.000 0.397 173 A N 1.543 124.486 122.820 0.206 0.000 5.785 173 A HA 0.378 4.698 4.320 0.000 0.000 0.137 173 A C -1.394 176.319 177.584 0.214 0.000 1.018 173 A CA -0.659 51.649 52.037 0.452 0.000 1.262 173 A CB 0.009 19.185 19.000 0.293 0.000 2.258 173 A HN 0.520 nan 8.150 nan 0.000 1.082 174 K N -0.960 119.511 120.400 0.117 0.000 7.082 174 K HA -0.067 4.253 4.320 0.000 0.000 0.594 174 K C -0.587 176.037 176.600 0.040 0.000 2.575 174 K CA 0.808 57.133 56.287 0.062 0.000 2.012 174 K CB -0.228 32.306 32.500 0.057 0.000 2.349 174 K HN 0.655 nan 8.250 nan 0.000 0.193 175 K N 2.813 123.226 120.400 0.022 0.000 3.192 175 K HA 0.114 4.434 4.320 0.000 0.000 0.269 175 K C -0.607 176.003 176.600 0.017 0.000 1.270 175 K CA 0.327 56.623 56.287 0.015 0.000 1.249 175 K CB -0.120 32.384 32.500 0.006 0.000 1.528 175 K HN 0.417 nan 8.250 nan 0.000 0.360 176 K N 0.000 120.414 120.400 0.024 0.000 2.780 176 K HA 0.000 4.320 4.320 0.000 0.000 0.191 176 K CA 0.000 56.299 56.287 0.020 0.000 0.838 176 K CB 0.000 32.509 32.500 0.016 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543