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 2aw4_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 0.000 174.575 174.600 -0.042 0.000 1.055 1 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 1 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 2 R N 2.239 122.713 120.500 -0.044 0.000 2.370 2 R HA 0.467 4.807 4.340 -0.000 0.000 0.309 2 R C -0.347 175.925 176.300 -0.048 0.000 1.059 2 R CA 0.127 56.195 56.100 -0.053 0.000 0.981 2 R CB -0.862 29.411 30.300 -0.045 0.000 0.972 2 R HN 0.557 nan 8.270 nan 0.000 0.437 3 V N 1.210 121.089 119.914 -0.057 0.000 3.302 3 V HA 0.997 5.117 4.120 -0.000 0.000 0.304 3 V C 0.193 176.262 176.094 -0.042 0.000 1.209 3 V CA -0.651 61.623 62.300 -0.043 0.000 1.032 3 V CB 1.346 33.147 31.823 -0.037 0.000 1.219 3 V HN 0.857 nan 8.190 nan 0.000 0.469 4 A N 0.151 122.956 122.820 -0.026 0.000 2.490 4 A HA 0.873 5.193 4.320 -0.000 0.000 0.292 4 A C -1.384 176.200 177.584 0.001 0.000 1.047 4 A CA -0.630 51.398 52.037 -0.014 0.000 0.632 4 A CB 1.752 20.744 19.000 -0.013 0.000 1.323 4 A HN 0.908 nan 8.150 nan 0.000 0.448 5 K N -1.644 118.766 120.400 0.016 0.000 2.577 5 K HA 0.699 5.019 4.320 -0.000 0.000 0.267 5 K C -0.305 176.323 176.600 0.046 0.000 0.979 5 K CA 0.782 57.083 56.287 0.024 0.000 0.942 5 K CB 1.008 33.521 32.500 0.020 0.000 1.343 5 K HN 2.177 nan 8.250 nan 0.000 0.436 6 A N 4.048 126.895 122.820 0.045 0.000 1.595 6 A HA 0.256 4.576 4.320 -0.000 0.000 0.199 6 A C -2.339 175.277 177.584 0.054 0.000 1.987 6 A CA -0.133 51.940 52.037 0.059 0.000 1.632 6 A CB -0.454 18.577 19.000 0.052 0.000 1.535 6 A HN 0.514 nan 8.150 nan 0.000 0.299 7 P HA 0.425 nan 4.420 nan 0.000 0.268 7 P C -1.053 176.271 177.300 0.040 0.000 1.282 7 P CA 0.760 63.883 63.100 0.037 0.000 0.880 7 P CB 0.786 32.502 31.700 0.026 0.000 0.971 8 V N 4.905 124.851 119.914 0.052 0.000 2.568 8 V HA 0.143 4.263 4.120 -0.000 0.000 0.276 8 V C 0.007 176.142 176.094 0.069 0.000 1.002 8 V CA -0.643 61.689 62.300 0.054 0.000 0.879 8 V CB 1.959 33.817 31.823 0.059 0.000 1.040 8 V HN 0.200 nan 8.190 nan 0.000 0.457 9 V N 4.939 124.887 119.914 0.057 0.000 2.863 9 V HA 0.600 4.720 4.120 -0.000 0.000 0.307 9 V C -0.065 176.072 176.094 0.072 0.000 1.061 9 V CA -0.220 62.120 62.300 0.066 0.000 1.024 9 V CB 2.239 34.089 31.823 0.043 0.000 1.049 9 V HN 0.647 nan 8.190 nan 0.000 0.471 10 V N 8.324 128.295 119.914 0.095 0.000 2.277 10 V HA 0.524 4.644 4.120 -0.000 0.000 0.269 10 V C -1.465 174.663 176.094 0.056 0.000 1.036 10 V CA -1.402 60.950 62.300 0.087 0.000 0.821 10 V CB 0.944 32.862 31.823 0.158 0.000 1.052 10 V HN 1.019 nan 8.190 nan 0.000 0.462 11 P HA 0.309 nan 4.420 nan 0.000 0.327 11 P C -0.092 177.220 177.300 0.019 0.000 1.342 11 P CA -0.148 62.963 63.100 0.020 0.000 0.761 11 P CB 0.767 32.471 31.700 0.007 0.000 1.675 12 A N -2.674 120.152 122.820 0.009 0.000 2.252 12 A HA 0.560 4.880 4.320 -0.000 0.000 0.305 12 A C 1.233 178.819 177.584 0.004 0.000 1.097 12 A CA 0.184 52.226 52.037 0.008 0.000 0.849 12 A CB -0.133 18.869 19.000 0.004 0.000 1.142 12 A HN 0.820 nan 8.150 nan 0.000 0.499 13 G N -1.353 107.450 108.800 0.005 0.000 2.609 13 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.235 13 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.235 13 G C 0.812 175.714 174.900 0.003 0.000 1.177 13 G CA 1.163 46.264 45.100 0.001 0.000 0.707 13 G HN 2.182 nan 8.290 nan 0.000 0.513 14 V N -0.813 119.103 119.914 0.005 0.000 3.376 14 V HA 0.645 4.765 4.120 -0.000 0.000 0.303 14 V C 0.138 176.239 176.094 0.012 0.000 1.100 14 V CA 0.401 62.705 62.300 0.006 0.000 1.126 14 V CB 1.580 33.407 31.823 0.006 0.000 1.085 14 V HN 0.779 nan 8.190 nan 0.000 0.480 15 D N -0.355 120.049 120.400 0.006 0.000 2.931 15 D HA 0.503 5.143 4.640 -0.000 0.000 0.215 15 D C -1.019 175.273 176.300 -0.013 0.000 1.297 15 D CA -0.415 53.590 54.000 0.009 0.000 0.892 15 D CB 2.095 42.901 40.800 0.011 0.000 1.642 15 D HN 0.569 nan 8.370 nan 0.000 0.560 16 V N 3.766 123.667 119.914 -0.022 0.000 2.785 16 V HA 0.588 4.708 4.120 -0.000 0.000 0.300 16 V C 0.178 176.250 176.094 -0.037 0.000 1.062 16 V CA -0.382 61.864 62.300 -0.090 0.000 1.029 16 V CB 1.635 33.308 31.823 -0.249 0.000 1.024 16 V HN 0.616 nan 8.190 nan 0.000 0.477 17 K N 4.504 124.877 120.400 -0.046 0.000 2.800 17 K HA 0.170 4.490 4.320 -0.000 0.000 0.275 17 K C -0.959 175.633 176.600 -0.014 0.000 1.294 17 K CA -0.365 55.915 56.287 -0.013 0.000 1.014 17 K CB 0.911 33.409 32.500 -0.003 0.000 1.380 17 K HN 0.674 nan 8.250 nan 0.000 0.543 18 I N -0.142 120.422 120.570 -0.010 0.000 3.211 18 I HA 0.468 4.638 4.170 -0.000 0.000 0.297 18 I C -0.121 176.001 176.117 0.007 0.000 1.095 18 I CA -0.036 61.264 61.300 -0.001 0.000 1.239 18 I CB 0.828 38.832 38.000 0.007 0.000 1.455 18 I HN 0.706 nan 8.210 nan 0.000 0.630 19 N N 1.039 119.745 118.700 0.009 0.000 3.403 19 N HA 0.140 4.880 4.740 -0.000 0.000 0.154 19 N C 0.223 175.737 175.510 0.007 0.000 1.072 19 N CA 0.825 53.880 53.050 0.008 0.000 2.513 19 N CB 0.035 38.527 38.487 0.009 0.000 1.437 19 N HN 1.293 nan 8.380 nan 0.000 0.744 20 G N 1.785 110.586 108.800 0.001 0.000 2.574 20 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.286 20 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.286 20 G C 0.756 175.665 174.900 0.015 0.000 1.212 20 G CA 0.779 45.875 45.100 -0.007 0.000 0.979 20 G HN 0.454 nan 8.290 nan 0.000 0.557 21 Q N -0.648 119.164 119.800 0.020 0.000 2.082 21 Q HA -0.070 4.270 4.340 -0.000 0.000 0.211 21 Q C 1.990 178.020 176.000 0.050 0.000 1.002 21 Q CA 1.934 57.764 55.803 0.044 0.000 0.868 21 Q CB -0.372 28.386 28.738 0.033 0.000 0.931 21 Q HN 0.891 nan 8.270 nan 0.000 0.414 22 V N 0.290 120.223 119.914 0.032 0.000 2.775 22 V HA 0.402 4.522 4.120 -0.000 0.000 0.299 22 V C -0.515 175.596 176.094 0.027 0.000 1.062 22 V CA -0.249 62.068 62.300 0.028 0.000 1.063 22 V CB 1.112 32.946 31.823 0.019 0.000 0.994 22 V HN 0.281 nan 8.190 nan 0.000 0.483 23 I N 4.398 124.983 120.570 0.025 0.000 2.828 23 I HA 0.657 4.827 4.170 -0.000 0.000 0.295 23 I C -0.653 175.470 176.117 0.011 0.000 1.459 23 I CA 0.431 61.742 61.300 0.018 0.000 1.015 23 I CB 2.019 40.036 38.000 0.028 0.000 1.345 23 I HN 0.827 nan 8.210 nan 0.000 0.449 24 T N 5.328 119.883 114.554 0.001 0.000 2.742 24 T HA 0.840 5.190 4.350 -0.000 0.000 0.282 24 T C -1.741 172.953 174.700 -0.010 0.000 1.025 24 T CA -0.414 61.686 62.100 0.001 0.000 1.020 24 T CB 1.148 70.019 68.868 0.004 0.000 1.317 24 T HN 0.933 nan 8.240 nan 0.000 0.538 25 I N 1.660 122.227 120.570 -0.005 0.000 2.651 25 I HA 0.353 4.523 4.170 -0.000 0.000 0.277 25 I C -0.837 175.280 176.117 -0.001 0.000 1.290 25 I CA -0.374 60.919 61.300 -0.012 0.000 1.120 25 I CB 1.095 39.086 38.000 -0.015 0.000 1.373 25 I HN 0.552 nan 8.210 nan 0.000 0.452 26 K N 4.628 125.027 120.400 -0.001 0.000 2.180 26 K HA 0.813 5.133 4.320 -0.000 0.000 0.251 26 K C 0.196 176.798 176.600 0.003 0.000 1.014 26 K CA -0.019 56.270 56.287 0.004 0.000 0.913 26 K CB 0.959 33.462 32.500 0.005 0.000 1.008 26 K HN 0.773 nan 8.250 nan 0.000 0.490 27 G N 0.163 108.965 108.800 0.004 0.000 2.356 27 G HA2 0.065 4.025 3.960 -0.000 0.000 0.294 27 G HA3 0.065 4.025 3.960 -0.000 0.000 0.294 27 G C -0.285 174.614 174.900 -0.001 0.000 1.423 27 G CA -0.808 44.292 45.100 -0.000 0.000 0.806 27 G HN 0.479 nan 8.290 nan 0.000 0.527 28 K N -0.119 120.277 120.400 -0.006 0.000 2.015 28 K HA -0.204 4.116 4.320 -0.000 0.000 0.220 28 K C 2.128 178.727 176.600 -0.002 0.000 1.055 28 K CA 2.245 58.529 56.287 -0.006 0.000 0.951 28 K CB -0.247 32.245 32.500 -0.013 0.000 0.725 28 K HN 0.528 nan 8.250 nan 0.000 0.449 29 N N -0.242 118.456 118.700 -0.004 0.000 2.223 29 N HA -0.091 4.649 4.740 -0.000 0.000 0.185 29 N C 1.073 176.593 175.510 0.016 0.000 1.016 29 N CA 0.770 53.825 53.050 0.007 0.000 0.863 29 N CB 0.233 38.725 38.487 0.008 0.000 0.983 29 N HN 0.373 nan 8.380 nan 0.000 0.429 30 G N -0.168 108.641 108.800 0.014 0.000 2.553 30 G HA2 0.095 4.055 3.960 -0.000 0.000 0.106 30 G HA3 0.095 4.055 3.960 -0.000 0.000 0.106 30 G C -1.416 173.494 174.900 0.016 0.000 1.126 30 G CA -0.521 44.590 45.100 0.017 0.000 1.075 30 G HN 0.228 nan 8.290 nan 0.000 0.472 31 E N -1.500 118.711 120.200 0.020 0.000 2.249 31 E HA 0.768 5.118 4.350 -0.000 0.000 0.170 31 E C -0.971 175.643 176.600 0.022 0.000 0.969 31 E CA -0.372 56.038 56.400 0.018 0.000 0.844 31 E CB 1.858 31.565 29.700 0.012 0.000 2.113 31 E HN 1.306 nan 8.360 nan 0.000 0.438 32 L N -3.144 118.090 121.223 0.018 0.000 3.153 32 L HA 0.741 5.081 4.340 -0.000 0.000 0.306 32 L C -1.209 175.670 176.870 0.015 0.000 0.887 32 L CA -0.726 54.125 54.840 0.019 0.000 1.065 32 L CB 1.115 43.188 42.059 0.024 0.000 1.659 32 L HN 0.542 nan 8.230 nan 0.000 0.361 33 T N -0.918 113.645 114.554 0.015 0.000 2.843 33 T HA 0.778 5.128 4.350 -0.000 0.000 0.337 33 T C -1.785 172.924 174.700 0.015 0.000 1.754 33 T CA -0.498 61.610 62.100 0.015 0.000 1.052 33 T CB 2.047 70.923 68.868 0.013 0.000 1.588 33 T HN 1.060 nan 8.240 nan 0.000 0.493 34 R N 0.229 120.740 120.500 0.018 0.000 2.739 34 R HA 0.595 4.935 4.340 -0.000 0.000 0.266 34 R C -0.849 175.466 176.300 0.026 0.000 1.044 34 R CA -0.513 55.598 56.100 0.018 0.000 0.885 34 R CB 1.360 31.668 30.300 0.012 0.000 1.260 34 R HN 0.726 nan 8.270 nan 0.000 0.477 35 T N 1.596 116.164 114.554 0.023 0.000 2.813 35 T HA 0.579 4.929 4.350 -0.000 0.000 0.297 35 T C -0.378 174.349 174.700 0.044 0.000 1.036 35 T CA 0.241 62.360 62.100 0.031 0.000 1.044 35 T CB 0.363 69.245 68.868 0.023 0.000 0.993 35 T HN 0.341 nan 8.240 nan 0.000 0.535 36 L N 1.714 122.975 121.223 0.064 0.000 2.786 36 L HA 0.440 4.780 4.340 -0.000 0.000 0.259 36 L C -0.174 176.763 176.870 0.112 0.000 1.099 36 L CA -1.010 53.891 54.840 0.101 0.000 0.995 36 L CB 0.950 43.114 42.059 0.176 0.000 1.580 36 L HN 0.607 nan 8.230 nan 0.000 0.373 37 N N 1.489 120.297 118.700 0.180 0.000 2.468 37 N HA -0.038 4.702 4.740 -0.000 0.000 0.265 37 N C 0.274 175.835 175.510 0.086 0.000 1.199 37 N CA 0.432 53.567 53.050 0.142 0.000 0.928 37 N CB 0.910 39.523 38.487 0.209 0.000 1.059 37 N HN 0.705 nan 8.380 nan 0.000 0.467 38 D N 3.745 124.175 120.400 0.050 0.000 2.084 38 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 38 D C 0.950 177.251 176.300 0.001 0.000 0.990 38 D CA 1.222 55.235 54.000 0.022 0.000 0.826 38 D CB -0.306 40.503 40.800 0.015 0.000 0.971 38 D HN 0.487 nan 8.370 nan 0.000 0.453 39 A N 0.381 123.198 122.820 -0.004 0.000 2.278 39 A HA 0.374 4.694 4.320 -0.000 0.000 0.212 39 A C 0.660 178.217 177.584 -0.046 0.000 1.213 39 A CA -0.207 51.815 52.037 -0.026 0.000 0.840 39 A CB 0.159 19.141 19.000 -0.031 0.000 0.866 39 A HN 0.166 nan 8.150 nan 0.000 0.489 40 V N -0.199 119.685 119.914 -0.049 0.000 2.769 40 V HA 0.483 4.603 4.120 -0.000 0.000 0.312 40 V C -0.375 175.586 176.094 -0.222 0.000 1.061 40 V CA -0.694 61.525 62.300 -0.136 0.000 0.931 40 V CB 1.985 33.746 31.823 -0.103 0.000 1.010 40 V HN 0.528 nan 8.190 nan 0.000 0.433 41 E N 0.444 120.428 120.200 -0.360 0.000 2.433 41 E HA 0.621 4.971 4.350 -0.000 0.000 0.273 41 E C -0.751 175.535 176.600 -0.524 0.000 0.950 41 E CA -0.674 55.520 56.400 -0.342 0.000 0.796 41 E CB 2.656 32.258 29.700 -0.163 0.000 1.330 41 E HN 0.540 nan 8.360 nan 0.000 0.455 42 V N -1.160 118.574 119.914 -0.301 0.000 4.129 42 V HA 0.601 4.721 4.120 -0.000 0.000 0.269 42 V C -0.363 175.690 176.094 -0.068 0.000 1.086 42 V CA -0.209 61.991 62.300 -0.167 0.000 0.790 42 V CB 0.429 32.286 31.823 0.056 0.000 1.195 42 V HN 0.629 nan 8.190 nan 0.000 0.397 43 K N -0.307 120.110 120.400 0.029 0.000 2.545 43 K HA 0.258 4.578 4.320 -0.000 0.000 0.291 43 K C -1.924 174.759 176.600 0.139 0.000 1.093 43 K CA -0.432 55.888 56.287 0.055 0.000 1.012 43 K CB 0.603 33.116 32.500 0.022 0.000 1.354 43 K HN 0.980 nan 8.250 nan 0.000 0.460 44 H N 2.743 121.821 119.070 0.013 0.000 2.746 44 H HA 0.440 4.997 4.556 -0.000 0.000 0.269 44 H C 0.454 175.791 175.328 0.014 0.000 1.248 44 H CA 0.360 56.420 56.048 0.019 0.000 1.258 44 H CB 0.736 30.510 29.762 0.020 0.000 1.441 44 H HN 0.745 nan 8.280 nan 0.000 0.508 45 A N 3.823 126.581 122.820 -0.103 0.000 1.839 45 A HA -0.052 4.268 4.320 -0.000 0.000 0.213 45 A C 1.357 178.769 177.584 -0.286 0.000 1.274 45 A CA 1.607 53.565 52.037 -0.132 0.000 0.608 45 A CB -0.052 18.907 19.000 -0.068 0.000 0.920 45 A HN 0.776 nan 8.150 nan 0.000 0.465 46 D N -1.984 118.241 120.400 -0.291 0.000 3.051 46 D HA -0.017 4.623 4.640 -0.000 0.000 0.216 46 D C 1.142 177.254 176.300 -0.313 0.000 1.454 46 D CA 0.391 54.219 54.000 -0.287 0.000 1.400 46 D CB -0.701 40.023 40.800 -0.127 0.000 0.975 46 D HN 0.475 nan 8.370 nan 0.000 0.212 47 N N 0.542 119.176 118.700 -0.111 0.000 2.336 47 N HA -0.057 4.683 4.740 -0.000 0.000 0.177 47 N C 1.062 176.635 175.510 0.105 0.000 1.018 47 N CA 0.684 53.737 53.050 0.005 0.000 0.878 47 N CB -0.158 38.338 38.487 0.015 0.000 0.997 47 N HN 0.239 nan 8.380 nan 0.000 0.433 48 T N 0.150 114.746 114.554 0.069 0.000 2.910 48 T HA 0.630 4.980 4.350 -0.000 0.000 0.279 48 T C -0.752 174.069 174.700 0.203 0.000 0.989 48 T CA -0.651 61.525 62.100 0.126 0.000 0.968 48 T CB 0.787 69.700 68.868 0.075 0.000 1.135 48 T HN -0.013 nan 8.240 nan 0.000 0.562 49 L N 1.026 122.367 121.223 0.197 0.000 2.257 49 L HA 0.740 5.080 4.340 -0.000 0.000 0.257 49 L C -0.063 176.896 176.870 0.148 0.000 1.033 49 L CA -0.896 54.075 54.840 0.219 0.000 0.835 49 L CB 2.011 44.187 42.059 0.195 0.000 1.398 49 L HN 0.799 nan 8.230 nan 0.000 0.429 50 T N -2.034 112.605 114.554 0.141 0.000 3.176 50 T HA 0.446 4.796 4.350 -0.000 0.000 0.337 50 T C -0.684 174.102 174.700 0.144 0.000 0.957 50 T CA -0.295 61.884 62.100 0.132 0.000 1.092 50 T CB -0.057 68.864 68.868 0.088 0.000 1.018 50 T HN 0.299 nan 8.240 nan 0.000 0.473 51 F N 2.521 122.503 119.950 0.055 0.000 2.490 51 F HA 0.596 5.123 4.527 0.000 0.000 0.336 51 F C 0.819 176.653 175.800 0.058 0.000 1.178 51 F CA 0.926 58.956 58.000 0.050 0.000 1.301 51 F CB 0.606 39.634 39.000 0.046 0.000 1.175 51 F HN 0.961 nan 8.300 nan 0.000 0.593 52 G N 4.370 113.000 108.800 -0.283 0.000 2.715 52 G HA2 0.457 4.417 3.960 -0.000 0.000 0.297 52 G HA3 0.457 4.417 3.960 -0.000 0.000 0.297 52 G C -3.394 171.424 174.900 -0.136 0.000 1.386 52 G CA -1.141 43.925 45.100 -0.057 0.000 1.157 52 G HN 0.371 nan 8.290 nan 0.000 0.585 53 P HA 0.361 nan 4.420 nan 0.000 0.284 53 P C 0.262 177.535 177.300 -0.045 0.000 1.253 53 P CA -0.599 62.497 63.100 -0.007 0.000 0.800 53 P CB 1.078 32.784 31.700 0.010 0.000 0.961 54 R N 1.766 122.232 120.500 -0.057 0.000 2.555 54 R HA 0.232 4.572 4.340 -0.000 0.000 0.272 54 R C -0.396 175.861 176.300 -0.071 0.000 1.089 54 R CA 0.428 56.492 56.100 -0.060 0.000 1.126 54 R CB -0.508 29.754 30.300 -0.064 0.000 1.250 54 R HN 0.509 nan 8.270 nan 0.000 0.551 55 D N -1.129 119.222 120.400 -0.081 0.000 2.886 55 D HA 0.201 4.841 4.640 -0.000 0.000 0.216 55 D C -0.806 175.429 176.300 -0.108 0.000 1.256 55 D CA -0.282 53.647 54.000 -0.118 0.000 0.844 55 D CB 2.314 42.981 40.800 -0.222 0.000 1.669 55 D HN 0.136 nan 8.370 nan 0.000 0.513 56 G N 2.309 111.053 108.800 -0.094 0.000 2.475 56 G HA2 0.516 4.476 3.960 -0.000 0.000 0.322 56 G HA3 0.516 4.476 3.960 -0.000 0.000 0.322 56 G C -0.742 174.146 174.900 -0.020 0.000 1.044 56 G CA 0.050 45.079 45.100 -0.118 0.000 1.047 56 G HN 0.329 nan 8.290 nan 0.000 0.436 57 Y N -0.419 119.555 120.300 -0.542 0.000 2.955 57 Y HA 0.719 5.269 4.550 -0.000 0.000 0.330 57 Y C 1.024 176.680 175.900 -0.407 0.000 1.480 57 Y CA -0.932 56.981 58.100 -0.311 0.000 1.096 57 Y CB 0.506 38.864 38.460 -0.170 0.000 1.828 57 Y HN 0.515 nan 8.280 nan 0.000 0.428 58 A N 0.578 123.117 122.820 -0.468 0.000 1.832 58 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 58 A C 0.972 178.143 177.584 -0.689 0.000 1.200 58 A CA 1.829 53.645 52.037 -0.368 0.000 0.610 58 A CB -1.269 17.645 19.000 -0.144 0.000 0.842 58 A HN 0.715 nan 8.150 nan 0.000 0.444 59 D N 0.325 120.011 120.400 -1.190 0.000 2.490 59 D HA 0.164 4.804 4.640 -0.000 0.000 0.255 59 D C 1.049 176.904 176.300 -0.740 0.000 1.248 59 D CA 0.819 54.358 54.000 -0.768 0.000 0.887 59 D CB -0.423 40.171 40.800 -0.344 0.000 0.978 59 D HN 0.439 nan 8.370 nan 0.000 0.491 60 G N -0.044 108.273 108.800 -0.805 0.000 2.534 60 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.224 60 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.224 60 G C 1.159 175.957 174.900 -0.169 0.000 1.822 60 G CA -0.288 44.571 45.100 -0.402 0.000 0.805 60 G HN 0.198 nan 8.290 nan 0.000 0.649 61 W N 1.676 122.980 121.300 0.007 0.000 2.279 61 W HA -0.207 4.453 4.660 -0.000 0.000 0.298 61 W C 2.782 179.302 176.519 0.001 0.000 1.228 61 W CA 1.310 58.673 57.345 0.030 0.000 1.230 61 W CB -1.084 28.381 29.460 0.009 0.000 1.138 61 W HN 0.368 nan 8.180 nan 0.000 0.532 62 A N 1.314 124.246 122.820 0.188 0.000 1.978 62 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 62 A C 2.087 179.681 177.584 0.017 0.000 1.170 62 A CA 2.311 54.395 52.037 0.077 0.000 0.636 62 A CB -1.038 17.977 19.000 0.024 0.000 0.810 62 A HN 0.584 nan 8.150 nan 0.000 0.448 63 Q N -0.720 119.094 119.800 0.023 0.000 2.119 63 Q HA 0.052 4.392 4.340 -0.000 0.000 0.201 63 Q C 2.025 177.902 176.000 -0.205 0.000 0.972 63 Q CA 1.554 57.345 55.803 -0.021 0.000 0.847 63 Q CB -0.549 28.250 28.738 0.101 0.000 0.903 63 Q HN 0.459 nan 8.270 nan 0.000 0.433 64 A N 1.727 124.495 122.820 -0.087 0.000 1.898 64 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 64 A C 2.447 179.878 177.584 -0.255 0.000 1.181 64 A CA 1.421 53.293 52.037 -0.275 0.000 0.620 64 A CB -1.522 17.638 19.000 0.268 0.000 0.819 64 A HN 0.577 nan 8.150 nan 0.000 0.442 65 G N -0.664 108.086 108.800 -0.083 0.000 2.513 65 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 65 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 65 G C 1.531 176.363 174.900 -0.114 0.000 1.160 65 G CA 1.823 46.885 45.100 -0.064 0.000 0.767 65 G HN 0.464 nan 8.290 nan 0.000 0.571 66 T N 1.101 115.565 114.554 -0.151 0.000 3.023 66 T HA 0.310 4.660 4.350 -0.000 0.000 0.266 66 T C 2.652 177.229 174.700 -0.205 0.000 1.093 66 T CA 1.034 63.047 62.100 -0.145 0.000 1.129 66 T CB -0.079 68.717 68.868 -0.119 0.000 0.899 66 T HN 0.428 nan 8.240 nan 0.000 0.491 67 A N 2.572 125.163 122.820 -0.382 0.000 1.821 67 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 67 A C 2.316 179.764 177.584 -0.226 0.000 1.214 67 A CA 1.159 52.911 52.037 -0.475 0.000 0.608 67 A CB -0.637 17.569 19.000 -1.323 0.000 0.862 67 A HN 0.348 nan 8.150 nan 0.000 0.448 68 R N -0.339 120.053 120.500 -0.181 0.000 2.170 68 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 68 R C 2.239 178.522 176.300 -0.029 0.000 1.145 68 R CA 1.227 57.305 56.100 -0.037 0.000 0.984 68 R CB -0.473 29.836 30.300 0.015 0.000 0.869 68 R HN 0.549 nan 8.270 nan 0.000 0.455 69 A N 0.826 123.613 122.820 -0.054 0.000 1.929 69 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 69 A C 2.031 179.600 177.584 -0.025 0.000 1.176 69 A CA 0.651 52.669 52.037 -0.032 0.000 0.628 69 A CB -0.268 18.707 19.000 -0.041 0.000 0.816 69 A HN 0.166 nan 8.150 nan 0.000 0.444 70 L N -0.710 120.485 121.223 -0.046 0.000 2.093 70 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 70 L C 2.168 179.036 176.870 -0.004 0.000 1.085 70 L CA 1.538 56.359 54.840 -0.032 0.000 0.755 70 L CB -0.852 41.177 42.059 -0.051 0.000 0.904 70 L HN 0.309 nan 8.230 nan 0.000 0.435 71 L N -0.243 120.979 121.223 -0.003 0.000 2.141 71 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 71 L C 2.135 179.021 176.870 0.027 0.000 1.094 71 L CA 1.064 55.913 54.840 0.014 0.000 0.763 71 L CB -1.016 41.052 42.059 0.016 0.000 0.908 71 L HN 0.270 nan 8.230 nan 0.000 0.437 72 N N -0.386 118.331 118.700 0.028 0.000 2.007 72 N HA -0.224 4.516 4.740 -0.000 0.000 0.197 72 N C 1.989 177.542 175.510 0.071 0.000 1.050 72 N CA 1.876 54.950 53.050 0.041 0.000 0.856 72 N CB -0.214 38.295 38.487 0.037 0.000 1.050 72 N HN 0.389 nan 8.380 nan 0.000 0.423 73 S N -0.253 115.503 115.700 0.095 0.000 2.440 73 S HA -0.203 4.267 4.470 -0.000 0.000 0.240 73 S C 1.851 176.572 174.600 0.203 0.000 1.014 73 S CA 1.084 59.398 58.200 0.191 0.000 0.980 73 S CB -0.490 62.783 63.200 0.122 0.000 0.775 73 S HN 0.313 nan 8.310 nan 0.000 0.499 74 M N 1.887 121.550 119.600 0.106 0.000 2.073 74 M HA -0.047 4.433 4.480 -0.000 0.000 0.259 74 M C 2.507 178.841 176.300 0.057 0.000 1.079 74 M CA 1.657 57.006 55.300 0.083 0.000 1.131 74 M CB -1.141 31.485 32.600 0.043 0.000 1.316 74 M HN 0.348 nan 8.290 nan 0.000 0.415 75 V N -0.466 119.466 119.914 0.031 0.000 2.287 75 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 75 V C 2.166 178.247 176.094 -0.022 0.000 1.053 75 V CA 1.884 64.188 62.300 0.005 0.000 1.027 75 V CB -1.273 30.553 31.823 0.006 0.000 0.646 75 V HN 0.459 nan 8.190 nan 0.000 0.447 76 I N 1.859 122.418 120.570 -0.018 0.000 2.264 76 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 76 I C 2.774 178.731 176.117 -0.266 0.000 1.111 76 I CA 1.869 63.102 61.300 -0.111 0.000 1.382 76 I CB -1.054 36.924 38.000 -0.037 0.000 1.060 76 I HN 0.461 nan 8.210 nan 0.000 0.418 77 G N 0.753 109.498 108.800 -0.092 0.000 2.414 77 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.215 77 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.215 77 G C 1.724 176.580 174.900 -0.072 0.000 1.188 77 G CA 1.245 46.309 45.100 -0.059 0.000 0.783 77 G HN 0.380 nan 8.290 nan 0.000 0.537 78 V N -0.068 119.832 119.914 -0.023 0.000 2.626 78 V HA -0.047 4.073 4.120 -0.000 0.000 0.252 78 V C 2.616 178.682 176.094 -0.047 0.000 1.067 78 V CA 2.466 64.754 62.300 -0.020 0.000 1.081 78 V CB -1.008 30.813 31.823 -0.002 0.000 0.686 78 V HN 0.524 nan 8.190 nan 0.000 0.468 79 T N -3.145 111.365 114.554 -0.075 0.000 2.990 79 T HA 0.060 4.410 4.350 -0.000 0.000 0.237 79 T C 1.881 176.515 174.700 -0.111 0.000 1.009 79 T CA 0.772 62.827 62.100 -0.075 0.000 1.195 79 T CB -0.388 68.443 68.868 -0.062 0.000 0.885 79 T HN 0.343 nan 8.240 nan 0.000 0.424 80 E N 1.912 122.007 120.200 -0.175 0.000 2.077 80 E HA 0.152 4.502 4.350 -0.000 0.000 0.193 80 E C 1.178 177.634 176.600 -0.239 0.000 0.989 80 E CA 1.243 57.513 56.400 -0.217 0.000 0.800 80 E CB -0.679 28.844 29.700 -0.295 0.000 0.746 80 E HN 0.831 nan 8.360 nan 0.000 0.452 81 G N 0.310 108.917 108.800 -0.322 0.000 2.785 81 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 81 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 81 G C -0.892 173.810 174.900 -0.329 0.000 1.155 81 G CA -0.435 44.532 45.100 -0.220 0.000 0.760 81 G HN 0.064 nan 8.290 nan 0.000 0.624 82 F N 1.621 121.574 119.950 0.004 0.000 2.458 82 F HA 0.811 5.338 4.527 -0.000 0.000 0.336 82 F C 1.086 176.890 175.800 0.007 0.000 1.114 82 F CA 0.033 58.034 58.000 0.002 0.000 0.987 82 F CB 2.501 41.501 39.000 -0.000 0.000 1.130 82 F HN 0.865 nan 8.300 nan 0.000 0.458 83 T N 0.075 114.781 114.554 0.253 0.000 2.901 83 T HA 0.813 5.163 4.350 -0.000 0.000 0.293 83 T C -1.206 173.560 174.700 0.111 0.000 1.084 83 T CA -0.971 61.213 62.100 0.141 0.000 1.008 83 T CB 2.433 71.356 68.868 0.091 0.000 1.170 83 T HN 0.418 nan 8.240 nan 0.000 0.509 84 K N 0.826 121.278 120.400 0.087 0.000 2.535 84 K HA 0.285 4.604 4.320 -0.000 0.000 0.310 84 K C -1.093 175.579 176.600 0.119 0.000 1.178 84 K CA -0.233 56.099 56.287 0.077 0.000 1.052 84 K CB 0.964 33.489 32.500 0.040 0.000 1.364 84 K HN 0.698 nan 8.250 nan 0.000 0.475 85 K N 2.397 122.869 120.400 0.119 0.000 2.120 85 K HA 0.486 4.806 4.320 -0.000 0.000 0.245 85 K C -0.563 176.138 176.600 0.169 0.000 1.024 85 K CA -0.865 55.492 56.287 0.117 0.000 0.906 85 K CB 0.597 33.147 32.500 0.083 0.000 1.051 85 K HN 0.283 nan 8.250 nan 0.000 0.491 86 L N 2.311 123.587 121.223 0.088 0.000 2.528 86 L HA 0.229 4.569 4.340 -0.000 0.000 0.267 86 L C -1.021 175.849 176.870 0.000 0.000 0.961 86 L CA -0.260 54.591 54.840 0.020 0.000 0.866 86 L CB 1.802 43.831 42.059 -0.050 0.000 1.248 86 L HN 0.663 nan 8.230 nan 0.000 0.404 87 Q N 3.913 123.711 119.800 -0.002 0.000 2.257 87 Q HA 0.555 4.895 4.340 -0.000 0.000 0.255 87 Q C -0.635 175.360 176.000 -0.008 0.000 0.920 87 Q CA -0.441 55.365 55.803 0.004 0.000 0.927 87 Q CB 2.334 31.082 28.738 0.018 0.000 1.229 87 Q HN 0.449 nan 8.270 nan 0.000 0.433 88 L N 3.365 124.592 121.223 0.008 0.000 2.295 88 L HA 0.295 4.635 4.340 -0.000 0.000 0.288 88 L C -0.649 176.276 176.870 0.091 0.000 1.079 88 L CA -0.697 54.164 54.840 0.034 0.000 0.830 88 L CB 0.413 42.497 42.059 0.042 0.000 1.200 88 L HN 0.334 nan 8.230 nan 0.000 0.438 89 V N 2.871 122.851 119.914 0.110 0.000 2.383 89 V HA 0.864 4.984 4.120 -0.000 0.000 0.275 89 V C 0.600 176.820 176.094 0.211 0.000 1.036 89 V CA -0.337 62.027 62.300 0.107 0.000 0.889 89 V CB 0.917 32.778 31.823 0.064 0.000 0.985 89 V HN 0.977 nan 8.190 nan 0.000 0.459 90 G N 3.085 111.898 108.800 0.021 0.000 2.326 90 G HA2 0.191 4.151 3.960 -0.000 0.000 0.478 90 G HA3 0.191 4.151 3.960 -0.000 0.000 0.478 90 G C -0.309 174.278 174.900 -0.521 0.000 1.551 90 G CA -0.294 44.618 45.100 -0.313 0.000 0.946 90 G HN 0.506 nan 8.290 nan 0.000 0.671 91 V N 1.832 121.429 119.914 -0.528 0.000 2.266 91 V HA -0.013 4.107 4.120 -0.000 0.000 0.234 91 V C 3.213 179.090 176.094 -0.362 0.000 1.008 91 V CA 2.888 64.971 62.300 -0.362 0.000 0.999 91 V CB -1.188 30.471 31.823 -0.272 0.000 0.650 91 V HN 1.835 nan 8.190 nan 0.000 0.477 92 G N -0.891 107.686 108.800 -0.371 0.000 2.564 92 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 92 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 92 G C 0.377 175.271 174.900 -0.009 0.000 1.120 92 G CA 0.375 45.373 45.100 -0.170 0.000 0.752 92 G HN 0.480 nan 8.290 nan 0.000 0.558 93 Y N 0.553 120.803 120.300 -0.084 0.000 2.526 93 Y HA 0.440 4.990 4.550 -0.000 0.000 0.330 93 Y C 0.921 176.773 175.900 -0.080 0.000 1.156 93 Y CA -1.249 56.790 58.100 -0.101 0.000 1.419 93 Y CB 0.398 38.794 38.460 -0.106 0.000 1.250 93 Y HN 0.390 nan 8.280 nan 0.000 0.540 94 R N 0.518 121.068 120.500 0.083 0.000 2.678 94 R HA 0.776 5.116 4.340 -0.000 0.000 0.267 94 R C -1.851 174.438 176.300 -0.018 0.000 1.173 94 R CA -0.689 55.424 56.100 0.021 0.000 1.061 94 R CB 0.256 30.561 30.300 0.008 0.000 1.262 94 R HN 0.595 nan 8.270 nan 0.000 0.427 95 A N 2.363 125.168 122.820 -0.024 0.000 2.310 95 A HA 0.871 5.191 4.320 -0.000 0.000 0.299 95 A C -0.289 177.284 177.584 -0.018 0.000 1.147 95 A CA -0.256 51.759 52.037 -0.037 0.000 0.818 95 A CB 1.151 20.130 19.000 -0.035 0.000 1.096 95 A HN 1.068 nan 8.150 nan 0.000 0.495 96 A N 2.373 125.183 122.820 -0.016 0.000 2.457 96 A HA 0.567 4.887 4.320 -0.000 0.000 0.283 96 A C -0.534 177.052 177.584 0.003 0.000 1.166 96 A CA -0.405 51.629 52.037 -0.006 0.000 0.740 96 A CB 0.557 19.551 19.000 -0.010 0.000 1.181 96 A HN 1.000 nan 8.150 nan 0.000 0.446 97 V N 2.254 122.174 119.914 0.011 0.000 2.637 97 V HA 0.233 4.353 4.120 -0.000 0.000 0.296 97 V C 0.693 176.796 176.094 0.016 0.000 1.046 97 V CA 0.443 62.755 62.300 0.019 0.000 1.066 97 V CB 1.068 32.906 31.823 0.024 0.000 0.968 97 V HN 0.900 nan 8.190 nan 0.000 0.483 98 K N 2.023 122.434 120.400 0.020 0.000 2.644 98 K HA 0.437 4.757 4.320 -0.000 0.000 0.198 98 K C 0.308 176.919 176.600 0.019 0.000 1.113 98 K CA 0.433 56.730 56.287 0.016 0.000 1.073 98 K CB 1.065 33.573 32.500 0.013 0.000 0.811 98 K HN 1.124 nan 8.250 nan 0.000 0.508 99 G N 1.690 110.504 108.800 0.023 0.000 3.445 99 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.634 99 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.634 99 G C -0.050 174.864 174.900 0.024 0.000 0.909 99 G CA -0.023 45.091 45.100 0.024 0.000 0.740 99 G HN 0.354 nan 8.290 nan 0.000 0.441 100 N N -2.296 116.421 118.700 0.029 0.000 2.857 100 N HA -0.241 4.499 4.740 -0.000 0.000 0.242 100 N C 0.368 175.890 175.510 0.021 0.000 0.983 100 N CA 2.074 55.138 53.050 0.023 0.000 0.934 100 N CB -0.614 37.882 38.487 0.014 0.000 1.115 100 N HN 1.412 nan 8.380 nan 0.000 0.593 101 V N 0.700 120.632 119.914 0.030 0.000 2.558 101 V HA 0.346 4.466 4.120 -0.000 0.000 0.261 101 V C -0.286 175.834 176.094 0.044 0.000 0.958 101 V CA -0.748 61.572 62.300 0.033 0.000 0.852 101 V CB 0.928 32.765 31.823 0.023 0.000 1.067 101 V HN 0.219 nan 8.190 nan 0.000 0.468 102 I N 3.064 123.676 120.570 0.069 0.000 2.556 102 I HA 0.304 4.474 4.170 -0.000 0.000 0.284 102 I C 0.330 176.471 176.117 0.040 0.000 1.114 102 I CA 0.581 61.918 61.300 0.061 0.000 1.418 102 I CB 0.895 38.951 38.000 0.093 0.000 1.394 102 I HN 0.669 nan 8.210 nan 0.000 0.552 103 N N 6.443 125.146 118.700 0.006 0.000 2.444 103 N HA 0.582 5.322 4.740 -0.000 0.000 0.262 103 N C -1.746 173.728 175.510 -0.060 0.000 0.974 103 N CA -0.451 52.588 53.050 -0.019 0.000 0.933 103 N CB 0.673 39.151 38.487 -0.014 0.000 1.137 103 N HN 0.488 nan 8.380 nan 0.000 0.498 104 L N 1.892 123.044 121.223 -0.119 0.000 2.342 104 L HA 0.562 4.902 4.340 -0.000 0.000 0.271 104 L C -0.245 176.519 176.870 -0.177 0.000 1.008 104 L CA -0.701 54.026 54.840 -0.189 0.000 0.818 104 L CB 2.099 43.943 42.059 -0.358 0.000 1.296 104 L HN 0.669 nan 8.230 nan 0.000 0.427 105 S N 2.038 117.651 115.700 -0.145 0.000 2.542 105 S HA 0.560 5.030 4.470 -0.000 0.000 0.245 105 S C -0.499 174.037 174.600 -0.106 0.000 1.325 105 S CA -0.538 57.607 58.200 -0.092 0.000 1.176 105 S CB 0.298 63.480 63.200 -0.030 0.000 1.045 105 S HN 0.346 nan 8.310 nan 0.000 0.481 106 L N 3.116 124.154 121.223 -0.308 0.000 3.048 106 L HA 0.554 4.894 4.340 -0.000 0.000 0.234 106 L C 1.504 178.110 176.870 -0.440 0.000 1.318 106 L CA 0.647 55.111 54.840 -0.625 0.000 1.109 106 L CB -0.272 41.163 42.059 -1.040 0.000 1.480 106 L HN 1.017 nan 8.230 nan 0.000 0.495 107 G N -0.661 108.185 108.800 0.075 0.000 2.562 107 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.241 107 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.241 107 G C 0.485 175.467 174.900 0.136 0.000 1.120 107 G CA 0.085 45.261 45.100 0.126 0.000 0.673 107 G HN 0.216 nan 8.290 nan 0.000 0.519 108 F N 2.985 122.977 119.950 0.070 0.000 2.602 108 F HA 0.456 4.983 4.527 -0.000 0.000 0.367 108 F C 1.459 177.300 175.800 0.069 0.000 1.126 108 F CA -0.365 57.670 58.000 0.059 0.000 1.321 108 F CB 0.166 39.196 39.000 0.050 0.000 1.094 108 F HN 0.103 nan 8.300 nan 0.000 0.594 109 S N 2.053 117.914 115.700 0.269 0.000 2.552 109 S HA 0.150 4.620 4.470 -0.000 0.000 0.289 109 S C -0.572 174.189 174.600 0.269 0.000 1.304 109 S CA 0.135 58.453 58.200 0.197 0.000 1.063 109 S CB -0.366 62.922 63.200 0.147 0.000 0.848 109 S HN 0.717 nan 8.310 nan 0.000 0.499 110 H N -0.051 119.068 119.070 0.082 0.000 4.566 110 H HA -0.107 4.449 4.556 -0.000 0.000 0.268 110 H C -2.877 172.496 175.328 0.074 0.000 0.581 110 H CA 0.155 56.242 56.048 0.066 0.000 0.726 110 H CB -0.511 29.288 29.762 0.060 0.000 1.030 110 H HN 0.415 nan 8.280 nan 0.000 0.310 111 P HA 0.407 nan 4.420 nan 0.000 0.277 111 P C -0.909 176.446 177.300 0.093 0.000 1.271 111 P CA -0.318 62.788 63.100 0.011 0.000 0.795 111 P CB 0.920 32.582 31.700 -0.062 0.000 1.101 112 V N -2.714 117.201 119.914 0.003 0.000 2.569 112 V HA 0.521 4.641 4.120 -0.000 0.000 0.301 112 V C -1.312 174.775 176.094 -0.012 0.000 1.044 112 V CA -0.914 61.408 62.300 0.038 0.000 0.874 112 V CB 1.619 33.462 31.823 0.033 0.000 1.002 112 V HN 0.287 nan 8.190 nan 0.000 0.424 113 D N 2.357 122.813 120.400 0.092 0.000 2.198 113 D HA 0.472 5.112 4.640 -0.000 0.000 0.245 113 D C -0.589 175.836 176.300 0.207 0.000 1.079 113 D CA 0.012 54.073 54.000 0.102 0.000 0.854 113 D CB 1.164 42.007 40.800 0.071 0.000 1.148 113 D HN 0.885 nan 8.370 nan 0.000 0.456 114 H N 1.336 120.492 119.070 0.144 0.000 2.690 114 H HA 0.179 4.735 4.556 -0.000 0.000 0.280 114 H C -0.576 174.816 175.328 0.107 0.000 1.138 114 H CA -0.764 55.401 56.048 0.196 0.000 1.241 114 H CB 0.422 30.366 29.762 0.304 0.000 1.394 114 H HN 0.296 nan 8.280 nan 0.000 0.489 115 Q N 4.418 124.110 119.800 -0.180 0.000 2.286 115 Q HA 0.049 4.389 4.340 -0.000 0.000 0.290 115 Q C -0.816 175.051 176.000 -0.221 0.000 1.049 115 Q CA -0.050 55.669 55.803 -0.140 0.000 0.923 115 Q CB 0.507 29.177 28.738 -0.113 0.000 1.183 115 Q HN 0.704 nan 8.270 nan 0.000 0.383 116 L N 7.444 128.638 121.223 -0.048 0.000 2.265 116 L HA 0.433 4.773 4.340 -0.000 0.000 0.288 116 L C -2.121 174.749 176.870 -0.001 0.000 1.058 116 L CA -2.276 52.573 54.840 0.016 0.000 0.809 116 L CB 1.115 43.225 42.059 0.086 0.000 1.179 116 L HN 0.655 nan 8.230 nan 0.000 0.429 117 P HA 0.002 nan 4.420 nan 0.000 0.262 117 P C -0.643 176.668 177.300 0.018 0.000 1.199 117 P CA -0.112 62.989 63.100 0.002 0.000 0.763 117 P CB 0.602 32.309 31.700 0.012 0.000 0.790 118 A N 3.856 126.683 122.820 0.012 0.000 2.583 118 A HA 0.324 4.644 4.320 -0.000 0.000 0.249 118 A C 1.518 179.117 177.584 0.025 0.000 1.035 118 A CA 1.143 53.191 52.037 0.018 0.000 0.777 118 A CB -1.159 17.849 19.000 0.013 0.000 0.942 118 A HN 0.848 nan 8.150 nan 0.000 0.516 119 G N 1.263 110.082 108.800 0.032 0.000 3.254 119 G HA2 0.115 4.075 3.960 -0.000 0.000 0.219 119 G HA3 0.115 4.075 3.960 -0.000 0.000 0.219 119 G C -0.232 174.697 174.900 0.049 0.000 0.964 119 G CA 0.104 45.227 45.100 0.038 0.000 0.823 119 G HN 0.873 nan 8.290 nan 0.000 0.579 120 I N 1.615 122.216 120.570 0.052 0.000 2.644 120 I HA 0.581 4.751 4.170 -0.000 0.000 0.291 120 I C 0.165 176.317 176.117 0.059 0.000 1.180 120 I CA -0.447 60.891 61.300 0.062 0.000 1.040 120 I CB 2.288 40.330 38.000 0.070 0.000 1.255 120 I HN 0.176 nan 8.210 nan 0.000 0.422 121 T N 2.939 117.527 114.554 0.057 0.000 2.944 121 T HA 0.977 5.327 4.350 -0.000 0.000 0.284 121 T C -0.482 174.251 174.700 0.056 0.000 1.010 121 T CA -0.336 61.795 62.100 0.051 0.000 1.025 121 T CB 1.795 70.688 68.868 0.041 0.000 1.079 121 T HN 0.929 nan 8.240 nan 0.000 0.516 122 A N 1.240 124.091 122.820 0.051 0.000 2.606 122 A HA 0.763 5.083 4.320 -0.000 0.000 0.293 122 A C -1.027 176.581 177.584 0.040 0.000 1.082 122 A CA -0.769 51.298 52.037 0.051 0.000 0.685 122 A CB 1.449 20.485 19.000 0.060 0.000 1.284 122 A HN 0.871 nan 8.150 nan 0.000 0.408 123 E N 0.836 121.058 120.200 0.036 0.000 2.639 123 E HA 0.179 4.529 4.350 -0.000 0.000 0.378 123 E C -1.064 175.550 176.600 0.025 0.000 1.002 123 E CA -0.500 55.917 56.400 0.027 0.000 0.747 123 E CB 0.738 30.453 29.700 0.024 0.000 1.571 123 E HN 0.941 nan 8.360 nan 0.000 0.382 124 C N 2.220 121.533 119.300 0.021 0.000 2.677 124 C HA 0.129 4.589 4.460 -0.000 0.000 0.398 124 C C -0.200 174.798 174.990 0.015 0.000 1.378 124 C CA -1.216 57.812 59.018 0.017 0.000 1.543 124 C CB -0.717 27.030 27.740 0.011 0.000 2.356 124 C HN 0.576 nan 8.230 nan 0.000 0.609 125 P HA -0.104 nan 4.420 nan 0.000 0.215 125 P C 0.824 178.130 177.300 0.009 0.000 1.157 125 P CA 1.681 64.789 63.100 0.013 0.000 0.868 125 P CB 0.109 31.817 31.700 0.014 0.000 0.788 126 T N -1.112 113.448 114.554 0.009 0.000 2.949 126 T HA 0.229 4.579 4.350 -0.000 0.000 0.287 126 T C 0.765 175.468 174.700 0.005 0.000 1.034 126 T CA -0.645 61.458 62.100 0.006 0.000 1.018 126 T CB 1.204 70.076 68.868 0.006 0.000 1.135 126 T HN 0.048 nan 8.240 nan 0.000 0.532 127 Q N 0.902 120.703 119.800 0.002 0.000 2.476 127 Q HA 0.091 4.431 4.340 -0.000 0.000 0.215 127 Q C 0.966 176.967 176.000 0.003 0.000 0.966 127 Q CA 1.054 56.857 55.803 0.000 0.000 0.976 127 Q CB -0.439 28.297 28.738 -0.003 0.000 0.988 127 Q HN 0.619 nan 8.270 nan 0.000 0.526 128 T N -3.525 111.033 114.554 0.006 0.000 3.087 128 T HA 0.216 4.566 4.350 -0.000 0.000 0.283 128 T C -0.070 174.635 174.700 0.009 0.000 0.956 128 T CA -0.394 61.712 62.100 0.010 0.000 0.894 128 T CB 0.447 69.321 68.868 0.011 0.000 1.160 128 T HN 0.349 nan 8.240 nan 0.000 0.532 129 E N 0.205 120.410 120.200 0.008 0.000 2.450 129 E HA 0.770 5.120 4.350 -0.000 0.000 0.248 129 E C -1.442 175.163 176.600 0.009 0.000 0.930 129 E CA -1.235 55.171 56.400 0.011 0.000 0.854 129 E CB 1.738 31.449 29.700 0.018 0.000 1.355 129 E HN 0.188 nan 8.360 nan 0.000 0.402 130 I N 1.001 121.583 120.570 0.019 0.000 2.675 130 I HA 0.130 4.300 4.170 -0.000 0.000 0.284 130 I C -1.514 174.631 176.117 0.047 0.000 1.285 130 I CA -0.338 60.978 61.300 0.027 0.000 1.079 130 I CB 2.027 40.035 38.000 0.015 0.000 1.318 130 I HN 0.165 nan 8.210 nan 0.000 0.439 131 V N 7.255 127.199 119.914 0.050 0.000 2.448 131 V HA 0.635 4.755 4.120 -0.000 0.000 0.295 131 V C -0.628 175.505 176.094 0.066 0.000 1.025 131 V CA -0.429 61.907 62.300 0.060 0.000 0.859 131 V CB 1.729 33.582 31.823 0.049 0.000 0.988 131 V HN 0.555 nan 8.190 nan 0.000 0.431 132 L N 6.193 127.463 121.223 0.079 0.000 2.375 132 L HA 0.617 4.957 4.340 -0.000 0.000 0.271 132 L C -0.484 176.436 176.870 0.084 0.000 1.107 132 L CA -0.589 54.301 54.840 0.082 0.000 0.806 132 L CB 1.163 43.275 42.059 0.089 0.000 1.146 132 L HN 0.590 nan 8.230 nan 0.000 0.447 133 K N 1.743 122.192 120.400 0.081 0.000 2.705 133 K HA 0.600 4.920 4.320 -0.000 0.000 0.238 133 K C -0.334 176.318 176.600 0.087 0.000 0.996 133 K CA -0.173 56.162 56.287 0.079 0.000 1.007 133 K CB 1.832 34.365 32.500 0.056 0.000 1.206 133 K HN 0.743 nan 8.250 nan 0.000 0.488 134 G N -0.418 108.456 108.800 0.124 0.000 2.911 134 G HA2 0.669 4.629 3.960 -0.000 0.000 0.299 134 G HA3 0.669 4.629 3.960 -0.000 0.000 0.299 134 G C -0.675 174.342 174.900 0.194 0.000 1.283 134 G CA -0.260 44.918 45.100 0.130 0.000 0.805 134 G HN 0.330 nan 8.290 nan 0.000 0.548 135 A N -1.457 121.487 122.820 0.206 0.000 2.242 135 A HA 0.434 4.754 4.320 -0.000 0.000 0.205 135 A C 0.215 178.033 177.584 0.390 0.000 1.353 135 A CA 0.479 52.685 52.037 0.281 0.000 1.005 135 A CB 0.484 19.562 19.000 0.130 0.000 1.127 135 A HN 0.385 nan 8.150 nan 0.000 0.498 136 D N 1.112 121.624 120.400 0.187 0.000 2.443 136 D HA 0.214 4.854 4.640 -0.000 0.000 0.221 136 D C 1.104 177.336 176.300 -0.112 0.000 1.097 136 D CA -0.191 53.843 54.000 0.057 0.000 0.865 136 D CB 1.077 41.896 40.800 0.031 0.000 1.034 136 D HN 0.457 nan 8.370 nan 0.000 0.511 137 K N 2.710 122.875 120.400 -0.392 0.000 2.209 137 K HA -0.252 4.068 4.320 -0.000 0.000 0.204 137 K C 1.529 177.964 176.600 -0.275 0.000 1.048 137 K CA 0.844 56.778 56.287 -0.588 0.000 0.940 137 K CB 0.135 32.085 32.500 -0.916 0.000 0.729 137 K HN 0.194 nan 8.250 nan 0.000 0.451 138 Q N 2.207 121.902 119.800 -0.176 0.000 1.927 138 Q HA -0.171 4.169 4.340 -0.000 0.000 0.210 138 Q C 2.108 178.066 176.000 -0.071 0.000 1.001 138 Q CA 2.613 58.356 55.803 -0.101 0.000 0.862 138 Q CB -0.621 28.080 28.738 -0.061 0.000 0.934 138 Q HN 0.171 nan 8.270 nan 0.000 0.420 139 V N 1.246 121.133 119.914 -0.046 0.000 2.252 139 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 139 V C 2.458 178.547 176.094 -0.009 0.000 1.056 139 V CA 2.132 64.423 62.300 -0.014 0.000 1.022 139 V CB -1.321 30.504 31.823 0.003 0.000 0.641 139 V HN 0.691 nan 8.190 nan 0.000 0.445 140 I N 0.842 121.396 120.570 -0.027 0.000 2.335 140 I HA -0.039 4.131 4.170 -0.000 0.000 0.251 140 I C 2.321 178.429 176.117 -0.015 0.000 1.129 140 I CA 2.010 63.304 61.300 -0.010 0.000 1.402 140 I CB -1.518 36.465 38.000 -0.028 0.000 1.069 140 I HN 0.126 nan 8.210 nan 0.000 0.424 141 G N 0.358 109.125 108.800 -0.056 0.000 2.628 141 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 141 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 141 G C 1.548 176.452 174.900 0.007 0.000 1.240 141 G CA 1.074 46.146 45.100 -0.046 0.000 0.792 141 G HN 0.463 nan 8.290 nan 0.000 0.593 142 Q N 0.079 119.884 119.800 0.007 0.000 2.062 142 Q HA -0.150 4.190 4.340 -0.000 0.000 0.209 142 Q C 3.070 179.095 176.000 0.042 0.000 0.996 142 Q CA 1.857 57.674 55.803 0.024 0.000 0.859 142 Q CB -0.991 27.762 28.738 0.025 0.000 0.920 142 Q HN 0.420 nan 8.270 nan 0.000 0.415 143 V N 0.893 120.846 119.914 0.065 0.000 2.380 143 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 143 V C 2.399 178.514 176.094 0.036 0.000 1.063 143 V CA 1.934 64.289 62.300 0.091 0.000 1.055 143 V CB -1.360 30.533 31.823 0.117 0.000 0.657 143 V HN 0.334 nan 8.190 nan 0.000 0.455 144 A N -0.020 122.847 122.820 0.079 0.000 1.929 144 A HA 0.080 4.400 4.320 -0.000 0.000 0.216 144 A C 2.413 180.091 177.584 0.157 0.000 1.176 144 A CA 1.796 53.934 52.037 0.169 0.000 0.628 144 A CB -0.651 18.503 19.000 0.257 0.000 0.816 144 A HN 0.579 nan 8.150 nan 0.000 0.444 145 A N 0.913 123.798 122.820 0.108 0.000 1.841 145 A HA -0.169 4.151 4.320 -0.000 0.000 0.214 145 A C 1.713 179.266 177.584 -0.053 0.000 1.195 145 A CA 1.691 53.766 52.037 0.063 0.000 0.611 145 A CB -0.707 18.317 19.000 0.040 0.000 0.835 145 A HN 0.496 nan 8.150 nan 0.000 0.443 146 D N 0.340 120.679 120.400 -0.103 0.000 2.190 146 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 146 D C 1.926 178.036 176.300 -0.318 0.000 0.992 146 D CA 1.103 54.962 54.000 -0.235 0.000 0.854 146 D CB -0.478 40.174 40.800 -0.245 0.000 0.936 146 D HN 0.465 nan 8.370 nan 0.000 0.462 147 L N 0.268 121.345 121.223 -0.244 0.000 1.994 147 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 147 L C 2.792 179.601 176.870 -0.102 0.000 1.071 147 L CA 1.242 55.998 54.840 -0.140 0.000 0.745 147 L CB -0.290 41.704 42.059 -0.108 0.000 0.892 147 L HN -0.034 nan 8.230 nan 0.000 0.431 148 R N 0.326 120.707 120.500 -0.198 0.000 2.075 148 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 148 R C 2.262 178.488 176.300 -0.124 0.000 1.126 148 R CA 1.327 57.279 56.100 -0.247 0.000 0.963 148 R CB -0.348 29.691 30.300 -0.435 0.000 0.858 148 R HN 0.293 nan 8.270 nan 0.000 0.435 149 A N -0.055 122.701 122.820 -0.108 0.000 2.084 149 A HA -0.206 4.114 4.320 -0.000 0.000 0.221 149 A C 1.770 179.333 177.584 -0.036 0.000 1.161 149 A CA 1.208 53.198 52.037 -0.078 0.000 0.653 149 A CB -0.849 18.086 19.000 -0.109 0.000 0.802 149 A HN 0.554 nan 8.150 nan 0.000 0.457 150 Y N -1.231 119.028 120.300 -0.069 0.000 2.241 150 Y HA -0.079 4.471 4.550 -0.000 0.000 0.286 150 Y C 1.643 177.539 175.900 -0.007 0.000 1.166 150 Y CA 1.878 59.971 58.100 -0.011 0.000 1.203 150 Y CB -0.010 38.396 38.460 -0.090 0.000 0.977 150 Y HN 0.361 nan 8.280 nan 0.000 0.529 151 R N -0.157 120.377 120.500 0.056 0.000 2.610 151 R HA 0.093 4.433 4.340 -0.000 0.000 0.174 151 R C -0.790 175.470 176.300 -0.066 0.000 1.305 151 R CA -0.317 55.761 56.100 -0.037 0.000 1.130 151 R CB 0.104 30.229 30.300 -0.292 0.000 1.433 151 R HN 0.117 nan 8.270 nan 0.000 0.735 152 R N 0.025 120.505 120.500 -0.034 0.000 2.587 152 R HA 0.012 4.352 4.340 -0.000 0.000 0.268 152 R C -2.330 173.960 176.300 -0.016 0.000 0.978 152 R CA -0.793 55.280 56.100 -0.045 0.000 1.097 152 R CB -0.311 29.976 30.300 -0.021 0.000 0.917 152 R HN -0.105 nan 8.270 nan 0.000 0.414 153 P HA -0.006 nan 4.420 nan 0.000 0.267 153 P C -1.052 176.273 177.300 0.042 0.000 1.205 153 P CA 0.071 63.183 63.100 0.020 0.000 0.765 153 P CB 0.764 32.471 31.700 0.012 0.000 0.828 154 E N 6.024 126.269 120.200 0.075 0.000 2.266 154 E HA 0.204 4.554 4.350 -0.000 0.000 0.277 154 E C -1.844 174.818 176.600 0.102 0.000 1.018 154 E CA -2.574 53.891 56.400 0.109 0.000 0.840 154 E CB -0.409 29.385 29.700 0.156 0.000 1.082 154 E HN 0.294 nan 8.360 nan 0.000 0.395 155 P HA -0.227 nan 4.420 nan 0.000 0.225 155 P C 0.008 177.172 177.300 -0.226 0.000 1.141 155 P CA 1.324 64.367 63.100 -0.096 0.000 0.774 155 P CB -0.035 31.564 31.700 -0.168 0.000 0.760 156 Y N -0.130 120.180 120.300 0.017 0.000 2.503 156 Y HA 0.087 4.637 4.550 0.000 0.000 0.278 156 Y C 2.380 178.287 175.900 0.013 0.000 1.111 156 Y CA 0.718 58.826 58.100 0.014 0.000 1.270 156 Y CB 0.268 38.738 38.460 0.016 0.000 1.063 156 Y HN -0.110 nan 8.280 nan 0.000 0.548 157 K N -2.725 117.756 120.400 0.135 0.000 2.585 157 K HA 0.401 4.721 4.320 -0.000 0.000 0.198 157 K C 1.493 178.124 176.600 0.052 0.000 1.403 157 K CA 0.953 57.290 56.287 0.083 0.000 1.021 157 K CB 0.766 33.317 32.500 0.086 0.000 1.558 157 K HN 0.143 nan 8.250 nan 0.000 0.524 158 G N 2.803 111.638 108.800 0.059 0.000 2.213 158 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.226 158 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.226 158 G C -0.014 174.921 174.900 0.057 0.000 0.992 158 G CA 0.380 45.505 45.100 0.042 0.000 0.632 158 G HN 0.322 nan 8.290 nan 0.000 0.511 159 K N 0.774 121.221 120.400 0.077 0.000 2.160 159 K HA 0.482 4.802 4.320 -0.000 0.000 0.263 159 K C 0.623 177.326 176.600 0.171 0.000 1.120 159 K CA 0.523 56.883 56.287 0.121 0.000 1.115 159 K CB -0.041 32.519 32.500 0.100 0.000 0.971 159 K HN 1.216 nan 8.250 nan 0.000 0.400 160 G N 0.612 109.486 108.800 0.124 0.000 2.428 160 G HA2 0.221 4.181 3.960 -0.000 0.000 0.304 160 G HA3 0.221 4.181 3.960 -0.000 0.000 0.304 160 G C -1.335 173.532 174.900 -0.055 0.000 1.303 160 G CA -0.990 44.115 45.100 0.008 0.000 0.825 160 G HN 0.167 nan 8.290 nan 0.000 0.484 161 V N 1.860 121.691 119.914 -0.138 0.000 2.153 161 V HA 0.264 4.384 4.120 -0.000 0.000 0.250 161 V C 1.026 176.998 176.094 -0.203 0.000 1.334 161 V CA -0.193 62.008 62.300 -0.165 0.000 1.249 161 V CB -0.958 30.749 31.823 -0.193 0.000 1.371 161 V HN 0.704 nan 8.190 nan 0.000 0.498 162 R N 2.194 122.613 120.500 -0.136 0.000 2.459 162 R HA 0.474 4.814 4.340 -0.000 0.000 0.281 162 R C -0.635 175.580 176.300 -0.142 0.000 1.050 162 R CA -0.694 55.328 56.100 -0.130 0.000 1.055 162 R CB 0.715 31.000 30.300 -0.025 0.000 1.045 162 R HN 0.314 nan 8.270 nan 0.000 0.495 163 Y N 0.942 121.242 120.300 0.000 0.000 2.385 163 Y HA 0.059 4.609 4.550 0.000 0.000 0.346 163 Y C 1.797 177.699 175.900 0.005 0.000 1.270 163 Y CA 0.806 58.906 58.100 0.000 0.000 1.472 163 Y CB 0.551 39.010 38.460 -0.002 0.000 1.354 163 Y HN 0.919 nan 8.280 nan 0.000 0.611 164 A N 0.916 123.850 122.820 0.190 0.000 1.873 164 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 164 A C 1.712 179.348 177.584 0.087 0.000 1.193 164 A CA 2.329 54.429 52.037 0.104 0.000 0.629 164 A CB -0.560 18.491 19.000 0.087 0.000 0.826 164 A HN 0.842 nan 8.150 nan 0.000 0.447 165 D N -0.514 119.941 120.400 0.092 0.000 2.340 165 D HA 0.022 4.662 4.640 -0.000 0.000 0.220 165 D C 0.373 176.716 176.300 0.070 0.000 1.039 165 D CA 0.009 54.045 54.000 0.061 0.000 0.866 165 D CB -0.121 40.700 40.800 0.035 0.000 0.913 165 D HN 0.662 nan 8.370 nan 0.000 0.523 166 E N 1.745 122.014 120.200 0.116 0.000 2.175 166 E HA -0.045 4.305 4.350 -0.000 0.000 0.247 166 E C -0.160 176.479 176.600 0.064 0.000 1.259 166 E CA -0.126 56.344 56.400 0.117 0.000 0.969 166 E CB 0.238 30.032 29.700 0.157 0.000 1.051 166 E HN -0.156 nan 8.360 nan 0.000 0.448 167 V N 6.359 126.301 119.914 0.046 0.000 2.390 167 V HA 0.092 4.212 4.120 -0.000 0.000 0.260 167 V C -0.398 175.710 176.094 0.022 0.000 1.043 167 V CA -0.016 62.300 62.300 0.027 0.000 1.047 167 V CB 0.898 32.732 31.823 0.017 0.000 1.066 167 V HN 0.396 nan 8.190 nan 0.000 0.481 168 V N 8.682 128.606 119.914 0.017 0.000 2.495 168 V HA 0.646 4.766 4.120 -0.000 0.000 0.298 168 V C 0.309 176.399 176.094 -0.006 0.000 1.031 168 V CA -0.913 61.392 62.300 0.007 0.000 0.871 168 V CB 1.767 33.596 31.823 0.011 0.000 0.988 168 V HN 0.867 nan 8.190 nan 0.000 0.432 169 R N 4.202 124.691 120.500 -0.019 0.000 4.138 169 R HA 0.163 4.503 4.340 -0.000 0.000 0.206 169 R C 1.562 177.829 176.300 -0.056 0.000 1.667 169 R CA 0.578 56.658 56.100 -0.033 0.000 1.481 169 R CB -0.264 30.014 30.300 -0.037 0.000 1.388 169 R HN 1.013 nan 8.270 nan 0.000 0.776 170 T N -2.290 112.238 114.554 -0.043 0.000 3.077 170 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 170 T C 0.914 175.563 174.700 -0.085 0.000 1.146 170 T CA 0.498 62.565 62.100 -0.055 0.000 1.091 170 T CB 0.071 68.931 68.868 -0.014 0.000 0.892 170 T HN 0.171 nan 8.240 nan 0.000 0.533 171 K N 2.198 122.556 120.400 -0.071 0.000 2.165 171 K HA 0.061 4.381 4.320 -0.000 0.000 0.270 171 K C -0.587 175.939 176.600 -0.123 0.000 1.091 171 K CA 0.367 56.613 56.287 -0.069 0.000 1.019 171 K CB -0.010 32.463 32.500 -0.045 0.000 1.101 171 K HN 0.457 nan 8.250 nan 0.000 0.397 172 E N 1.766 121.861 120.200 -0.175 0.000 2.347 172 E HA 0.508 4.858 4.350 -0.000 0.000 0.285 172 E C -1.447 175.051 176.600 -0.171 0.000 0.925 172 E CA -0.669 55.551 56.400 -0.301 0.000 0.779 172 E CB 2.001 31.272 29.700 -0.715 0.000 1.233 172 E HN 0.608 nan 8.360 nan 0.000 0.414 173 A N 1.942 124.757 122.820 -0.009 0.000 2.526 173 A HA 0.668 4.988 4.320 -0.000 0.000 0.306 173 A C -1.292 176.371 177.584 0.132 0.000 1.088 173 A CA -0.485 51.645 52.037 0.156 0.000 0.600 173 A CB 0.487 19.547 19.000 0.100 0.000 1.423 173 A HN 0.507 nan 8.150 nan 0.000 0.582 174 K N -1.321 119.147 120.400 0.112 0.000 1.009 174 K HA -0.086 4.234 4.320 -0.000 0.000 0.792 174 K C -0.412 176.229 176.600 0.069 0.000 2.000 174 K CA 1.255 57.585 56.287 0.072 0.000 1.316 174 K CB -0.568 31.960 32.500 0.047 0.000 2.454 174 K HN 0.830 nan 8.250 nan 0.000 0.347 175 K N 1.476 121.903 120.400 0.044 0.000 2.400 175 K HA 0.502 4.822 4.320 -0.000 0.000 0.246 175 K C -0.685 175.931 176.600 0.028 0.000 0.995 175 K CA -0.589 55.718 56.287 0.034 0.000 0.840 175 K CB 1.570 34.084 32.500 0.023 0.000 1.293 175 K HN 0.571 nan 8.250 nan 0.000 0.445 176 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 56.298 56.287 0.019 0.000 0.838 176 K CB 0.000 32.509 32.500 0.015 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543