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 3g9t_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGPEIVKLKK ILREKAVPPG TEVPLDVMRK GMEKVAFKAA DDIQVEQVTV DATA SEQUENCE AGCAAEWVRA PGCQAGKAIL YLHGGGYVMG SINTHRSMVG EISRASQAAA DATA SEQUENCE LLLDYRLAPE HPFPAAVEDG VAAYRWLLDQ GFKPQHLSIS GDSAGGGLVL DATA SEQUENCE AVLVSARDQG LPMPASAIPI SPWADMTCTN DSFKTRAEAD PMXXPGGINK DATA SEQUENCE MAARYLNGAD AKHPYASPNF ANLKGLPPLL IHVGRDEVLL DDSIKLDAKA DATA SEQUENCE KADGVKSTLE IWDDMIHVWH AFHPMLPEGK QAIVRVGEFM REQWAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.565 177.584 -0.031 0.000 1.274 2 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 2 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 3 G N 2.642 111.426 108.800 -0.026 0.000 2.647 3 G HA2 0.413 4.373 3.960 0.001 0.000 0.234 3 G HA3 0.413 4.373 3.960 0.001 0.000 0.234 3 G C -0.708 174.183 174.900 -0.016 0.000 1.252 3 G CA -0.261 44.830 45.100 -0.015 0.000 0.846 3 G HN 0.493 nan 8.290 nan 0.000 0.589 4 P HA -0.033 nan 4.420 nan 0.000 0.223 4 P C 1.014 178.306 177.300 -0.014 0.000 1.151 4 P CA 0.987 64.079 63.100 -0.013 0.000 0.787 4 P CB 0.413 32.107 31.700 -0.009 0.000 0.788 5 E N -0.003 120.192 120.200 -0.008 0.000 2.047 5 E HA -0.113 4.237 4.350 0.001 0.000 0.191 5 E C 2.012 178.598 176.600 -0.023 0.000 0.987 5 E CA 0.670 57.065 56.400 -0.008 0.000 0.799 5 E CB -1.111 28.595 29.700 0.009 0.000 0.752 5 E HN 0.162 nan 8.360 nan 0.000 0.449 6 I N 0.145 120.701 120.570 -0.024 0.000 2.361 6 I HA -0.211 3.959 4.170 0.001 0.000 0.251 6 I C 1.832 177.915 176.117 -0.057 0.000 1.133 6 I CA 0.872 62.145 61.300 -0.046 0.000 1.413 6 I CB 0.060 38.033 38.000 -0.045 0.000 1.073 6 I HN -0.054 nan 8.210 nan 0.000 0.424 7 V N 0.782 120.670 119.914 -0.043 0.000 2.295 7 V HA -0.263 3.858 4.120 0.001 0.000 0.246 7 V C 2.640 178.708 176.094 -0.044 0.000 1.049 7 V CA 1.685 63.960 62.300 -0.042 0.000 1.024 7 V CB -0.855 30.949 31.823 -0.032 0.000 0.648 7 V HN 0.328 nan 8.190 nan 0.000 0.447 8 K N -0.330 120.047 120.400 -0.039 0.000 2.097 8 K HA -0.128 4.192 4.320 0.001 0.000 0.206 8 K C 2.049 178.616 176.600 -0.056 0.000 1.049 8 K CA 1.287 57.552 56.287 -0.037 0.000 0.933 8 K CB -0.738 31.747 32.500 -0.025 0.000 0.717 8 K HN 0.355 nan 8.250 nan 0.000 0.442 9 L N 1.639 122.813 121.223 -0.081 0.000 2.072 9 L HA -0.099 4.241 4.340 0.001 0.000 0.205 9 L C 1.954 178.730 176.870 -0.157 0.000 1.079 9 L CA 1.799 56.551 54.840 -0.145 0.000 0.752 9 L CB -0.320 41.610 42.059 -0.216 0.000 0.906 9 L HN -0.011 nan 8.230 nan 0.000 0.436 10 K N -0.490 119.838 120.400 -0.121 0.000 2.097 10 K HA -0.235 4.086 4.320 0.001 0.000 0.206 10 K C 2.187 178.746 176.600 -0.070 0.000 1.049 10 K CA 1.697 57.926 56.287 -0.097 0.000 0.933 10 K CB -0.125 32.332 32.500 -0.072 0.000 0.717 10 K HN 0.286 nan 8.250 nan 0.000 0.442 11 K N 1.210 121.575 120.400 -0.058 0.000 2.025 11 K HA -0.099 4.222 4.320 0.001 0.000 0.207 11 K C 2.016 178.592 176.600 -0.039 0.000 1.049 11 K CA 1.156 57.419 56.287 -0.041 0.000 0.933 11 K CB -0.056 32.424 32.500 -0.033 0.000 0.714 11 K HN 0.021 nan 8.250 nan 0.000 0.438 12 I N 1.262 121.804 120.570 -0.046 0.000 2.208 12 I HA -0.325 3.846 4.170 0.001 0.000 0.245 12 I C 2.110 178.205 176.117 -0.037 0.000 1.097 12 I CA 1.253 62.532 61.300 -0.036 0.000 1.363 12 I CB -0.144 37.835 38.000 -0.035 0.000 1.051 12 I HN 0.234 nan 8.210 nan 0.000 0.413 13 L N -0.214 120.971 121.223 -0.064 0.000 2.093 13 L HA -0.171 4.170 4.340 0.001 0.000 0.208 13 L C 2.701 179.556 176.870 -0.025 0.000 1.085 13 L CA 1.183 55.995 54.840 -0.048 0.000 0.755 13 L CB -0.590 41.418 42.059 -0.085 0.000 0.904 13 L HN 0.159 nan 8.230 nan 0.000 0.435 14 R N 0.206 120.688 120.500 -0.030 0.000 2.075 14 R HA -0.153 4.188 4.340 0.001 0.000 0.232 14 R C 2.152 178.444 176.300 -0.013 0.000 1.126 14 R CA 1.339 57.427 56.100 -0.020 0.000 0.963 14 R CB -0.262 30.025 30.300 -0.022 0.000 0.858 14 R HN 0.450 nan 8.270 nan 0.000 0.435 15 E N 0.346 120.537 120.200 -0.014 0.000 2.153 15 E HA -0.194 4.156 4.350 0.001 0.000 0.194 15 E C 1.770 178.368 176.600 -0.005 0.000 0.988 15 E CA 1.079 57.474 56.400 -0.009 0.000 0.811 15 E CB 0.105 29.800 29.700 -0.009 0.000 0.746 15 E HN 0.025 nan 8.360 nan 0.000 0.466 16 K N 0.487 120.885 120.400 -0.003 0.000 2.243 16 K HA 0.118 4.438 4.320 0.001 0.000 0.201 16 K C 0.315 176.917 176.600 0.004 0.000 1.051 16 K CA 0.336 56.624 56.287 0.002 0.000 0.970 16 K CB 0.104 32.608 32.500 0.007 0.000 0.755 16 K HN 0.049 nan 8.250 nan 0.000 0.465 17 A N 0.631 123.453 122.820 0.003 0.000 2.445 17 A HA 0.246 4.567 4.320 0.001 0.000 0.242 17 A C -0.182 177.404 177.584 0.003 0.000 1.075 17 A CA -0.396 51.644 52.037 0.005 0.000 0.777 17 A CB 0.342 19.344 19.000 0.004 0.000 1.013 17 A HN -0.012 nan 8.150 nan 0.000 0.493 18 V N 4.150 124.066 119.914 0.005 0.000 2.614 18 V HA 0.200 4.320 4.120 0.001 0.000 0.291 18 V C -1.735 174.361 176.094 0.003 0.000 1.049 18 V CA -0.918 61.385 62.300 0.004 0.000 1.038 18 V CB 0.626 32.452 31.823 0.005 0.000 0.980 18 V HN 0.855 nan 8.190 nan 0.000 0.481 19 P HA 0.136 nan 4.420 nan 0.000 0.268 19 P C -2.580 174.722 177.300 0.003 0.000 1.208 19 P CA -0.942 62.160 63.100 0.002 0.000 0.777 19 P CB -0.386 31.315 31.700 0.002 0.000 0.875 20 P HA -0.040 nan 4.420 nan 0.000 0.252 20 P C 0.879 178.182 177.300 0.005 0.000 1.147 20 P CA 1.869 64.972 63.100 0.004 0.000 0.779 20 P CB -0.504 31.199 31.700 0.005 0.000 0.733 21 G N 2.124 110.927 108.800 0.006 0.000 2.198 21 G HA2 -0.241 3.720 3.960 0.001 0.000 0.260 21 G HA3 -0.241 3.720 3.960 0.001 0.000 0.260 21 G C 0.349 175.253 174.900 0.006 0.000 1.025 21 G CA 0.241 45.345 45.100 0.006 0.000 0.769 21 G HN 0.790 nan 8.290 nan 0.000 0.507 22 T N -1.336 113.222 114.554 0.006 0.000 2.910 22 T HA 0.526 4.877 4.350 0.001 0.000 0.293 22 T C 0.036 174.741 174.700 0.008 0.000 1.015 22 T CA -0.246 61.857 62.100 0.006 0.000 1.094 22 T CB 1.474 70.345 68.868 0.005 0.000 0.968 22 T HN 0.163 nan 8.240 nan 0.000 0.521 23 E N 3.175 123.381 120.200 0.009 0.000 2.055 23 E HA 0.313 4.664 4.350 0.001 0.000 0.274 23 E C -0.567 176.040 176.600 0.012 0.000 0.949 23 E CA -0.448 55.960 56.400 0.012 0.000 0.775 23 E CB 1.623 31.331 29.700 0.013 0.000 1.097 23 E HN 0.550 nan 8.360 nan 0.000 0.404 24 V N 5.995 125.917 119.914 0.013 0.000 2.488 24 V HA 0.142 4.262 4.120 0.001 0.000 0.277 24 V C -1.965 174.139 176.094 0.017 0.000 1.046 24 V CA -1.625 60.683 62.300 0.013 0.000 0.986 24 V CB 0.702 32.532 31.823 0.012 0.000 0.989 24 V HN 0.494 nan 8.190 nan 0.000 0.475 25 P HA 0.035 nan 4.420 nan 0.000 0.266 25 P C 1.054 178.366 177.300 0.020 0.000 1.193 25 P CA 0.011 63.121 63.100 0.017 0.000 0.770 25 P CB 0.630 32.338 31.700 0.013 0.000 0.836 26 L N 2.423 123.662 121.223 0.026 0.000 2.042 26 L HA -0.197 4.144 4.340 0.001 0.000 0.210 26 L C 1.943 178.827 176.870 0.024 0.000 1.076 26 L CA 2.209 57.069 54.840 0.032 0.000 0.749 26 L CB -0.512 41.572 42.059 0.041 0.000 0.893 26 L HN 0.592 nan 8.230 nan 0.000 0.432 27 D N -0.785 119.625 120.400 0.018 0.000 2.178 27 D HA -0.166 4.475 4.640 0.001 0.000 0.201 27 D C 1.955 178.260 176.300 0.007 0.000 0.980 27 D CA 1.411 55.418 54.000 0.012 0.000 0.842 27 D CB -0.246 40.559 40.800 0.009 0.000 0.948 27 D HN 0.261 nan 8.370 nan 0.000 0.472 28 V N 1.222 121.141 119.914 0.008 0.000 2.295 28 V HA -0.262 3.859 4.120 0.001 0.000 0.246 28 V C 2.906 179.002 176.094 0.004 0.000 1.049 28 V CA 1.803 64.106 62.300 0.005 0.000 1.024 28 V CB -0.550 31.276 31.823 0.006 0.000 0.648 28 V HN 0.205 nan 8.190 nan 0.000 0.447 29 M N -0.857 118.749 119.600 0.011 0.000 2.080 29 M HA -0.213 4.267 4.480 0.001 0.000 0.260 29 M C 2.480 178.784 176.300 0.007 0.000 1.068 29 M CA 1.993 57.300 55.300 0.012 0.000 1.109 29 M CB -0.442 32.172 32.600 0.024 0.000 1.342 29 M HN 0.190 nan 8.290 nan 0.000 0.405 30 R N 0.106 120.611 120.500 0.009 0.000 2.073 30 R HA -0.142 4.199 4.340 0.001 0.000 0.234 30 R C 2.179 178.471 176.300 -0.014 0.000 1.134 30 R CA 1.559 57.659 56.100 0.000 0.000 0.952 30 R CB -0.279 30.024 30.300 0.004 0.000 0.850 30 R HN 0.322 nan 8.270 nan 0.000 0.433 31 K N -0.386 120.007 120.400 -0.011 0.000 2.057 31 K HA -0.102 4.219 4.320 0.001 0.000 0.207 31 K C 2.152 178.737 176.600 -0.024 0.000 1.049 31 K CA 1.377 57.654 56.287 -0.018 0.000 0.931 31 K CB -0.326 32.167 32.500 -0.012 0.000 0.714 31 K HN 0.318 nan 8.250 nan 0.000 0.440 32 G N 1.322 110.110 108.800 -0.020 0.000 2.446 32 G HA2 -0.315 3.646 3.960 0.001 0.000 0.217 32 G HA3 -0.315 3.646 3.960 0.001 0.000 0.217 32 G C 1.460 176.335 174.900 -0.043 0.000 1.168 32 G CA 0.977 46.062 45.100 -0.026 0.000 0.771 32 G HN 0.212 nan 8.290 nan 0.000 0.551 33 M N 0.008 119.584 119.600 -0.039 0.000 2.159 33 M HA -0.048 4.433 4.480 0.001 0.000 0.263 33 M C 2.477 178.726 176.300 -0.084 0.000 1.063 33 M CA 1.404 56.669 55.300 -0.058 0.000 1.110 33 M CB -0.061 32.520 32.600 -0.032 0.000 1.374 33 M HN 0.136 nan 8.290 nan 0.000 0.411 34 E N 0.790 120.950 120.200 -0.067 0.000 2.072 34 E HA -0.237 4.114 4.350 0.001 0.000 0.191 34 E C 1.832 178.386 176.600 -0.076 0.000 0.985 34 E CA 1.782 58.139 56.400 -0.071 0.000 0.801 34 E CB -0.414 29.254 29.700 -0.053 0.000 0.750 34 E HN 0.637 nan 8.360 nan 0.000 0.452 35 K N 1.202 121.564 120.400 -0.064 0.000 2.097 35 K HA -0.097 4.223 4.320 0.001 0.000 0.205 35 K C 1.864 178.413 176.600 -0.084 0.000 1.050 35 K CA 1.661 57.913 56.287 -0.058 0.000 0.938 35 K CB -0.202 32.273 32.500 -0.042 0.000 0.718 35 K HN 0.126 nan 8.250 nan 0.000 0.442 36 V N -2.144 117.699 119.914 -0.119 0.000 3.647 36 V HA 0.446 4.567 4.120 0.001 0.000 0.279 36 V C 0.750 176.649 176.094 -0.325 0.000 1.314 36 V CA -0.381 61.808 62.300 -0.185 0.000 1.125 36 V CB -0.840 30.881 31.823 -0.170 0.000 0.907 36 V HN 0.346 nan 8.190 nan 0.000 0.434 37 A N 1.041 123.707 122.820 -0.257 0.000 2.584 37 A HA 0.340 4.661 4.320 0.001 0.000 0.239 37 A C -0.097 177.329 177.584 -0.263 0.000 1.043 37 A CA 0.082 51.949 52.037 -0.282 0.000 0.756 37 A CB -0.664 18.243 19.000 -0.155 0.000 0.963 37 A HN 0.412 nan 8.150 nan 0.000 0.511 38 F N 1.522 121.400 119.950 -0.121 0.000 2.518 38 F HA 0.194 4.721 4.527 -0.000 0.000 0.359 38 F C 1.146 176.906 175.800 -0.067 0.000 1.118 38 F CA 0.373 58.312 58.000 -0.100 0.000 1.287 38 F CB 0.635 39.546 39.000 -0.148 0.000 1.132 38 F HN 0.589 nan 8.300 nan 0.000 0.587 39 K N 2.248 122.755 120.400 0.179 0.000 2.298 39 K HA 0.532 4.852 4.320 0.001 0.000 0.280 39 K C -0.179 176.472 176.600 0.085 0.000 1.032 39 K CA -0.532 55.809 56.287 0.091 0.000 0.958 39 K CB 0.577 33.117 32.500 0.067 0.000 0.978 39 K HN 0.767 nan 8.250 nan 0.000 0.472 40 A N 3.086 125.942 122.820 0.059 0.000 2.425 40 A HA 0.390 4.711 4.320 0.001 0.000 0.242 40 A C -0.012 177.596 177.584 0.039 0.000 1.077 40 A CA 0.021 52.089 52.037 0.051 0.000 0.781 40 A CB 0.254 19.272 19.000 0.030 0.000 1.020 40 A HN 0.919 nan 8.150 nan 0.000 0.494 41 A N 0.892 123.733 122.820 0.035 0.000 2.547 41 A HA 0.183 4.503 4.320 0.001 0.000 0.233 41 A C 1.002 178.596 177.584 0.018 0.000 1.067 41 A CA 0.712 52.763 52.037 0.023 0.000 0.763 41 A CB -0.117 18.893 19.000 0.016 0.000 1.007 41 A HN 0.939 nan 8.150 nan 0.000 0.506 42 D N -0.079 120.330 120.400 0.015 0.000 2.310 42 D HA -0.125 4.516 4.640 0.001 0.000 0.212 42 D C 0.906 177.214 176.300 0.013 0.000 0.965 42 D CA 1.561 55.569 54.000 0.014 0.000 0.879 42 D CB 0.071 40.878 40.800 0.012 0.000 0.921 42 D HN 0.642 nan 8.370 nan 0.000 0.510 43 D N -0.590 119.817 120.400 0.011 0.000 2.328 43 D HA -0.040 4.600 4.640 0.001 0.000 0.221 43 D C 0.257 176.564 176.300 0.012 0.000 1.072 43 D CA -0.257 53.749 54.000 0.010 0.000 0.850 43 D CB -0.130 40.674 40.800 0.008 0.000 0.922 43 D HN 0.123 nan 8.370 nan 0.000 0.516 44 I N 1.643 122.222 120.570 0.015 0.000 2.416 44 I HA 0.187 4.358 4.170 0.001 0.000 0.288 44 I C 0.524 176.658 176.117 0.028 0.000 1.051 44 I CA -0.388 60.924 61.300 0.019 0.000 1.375 44 I CB 0.713 38.723 38.000 0.016 0.000 1.407 44 I HN -0.049 nan 8.210 nan 0.000 0.516 45 Q N 4.659 124.481 119.800 0.036 0.000 2.235 45 Q HA 0.606 4.946 4.340 0.001 0.000 0.256 45 Q C -0.782 175.258 176.000 0.068 0.000 0.951 45 Q CA -0.659 55.170 55.803 0.044 0.000 0.890 45 Q CB 3.005 31.764 28.738 0.036 0.000 1.279 45 Q HN 0.390 nan 8.270 nan 0.000 0.444 46 V N 1.510 121.466 119.914 0.070 0.000 2.735 46 V HA 0.396 4.517 4.120 0.001 0.000 0.310 46 V C -0.742 175.417 176.094 0.108 0.000 1.061 46 V CA -0.636 61.720 62.300 0.093 0.000 0.913 46 V CB 2.295 34.156 31.823 0.063 0.000 1.005 46 V HN 0.741 nan 8.190 nan 0.000 0.428 47 E N 3.252 123.550 120.200 0.162 0.000 2.244 47 E HA 0.403 4.754 4.350 0.001 0.000 0.260 47 E C -1.020 175.676 176.600 0.159 0.000 0.884 47 E CA -0.580 55.926 56.400 0.177 0.000 0.777 47 E CB 1.644 31.498 29.700 0.257 0.000 1.197 47 E HN 0.696 nan 8.360 nan 0.000 0.416 48 Q N 2.019 121.876 119.800 0.095 0.000 2.304 48 Q HA 0.342 4.682 4.340 0.001 0.000 0.260 48 Q C -0.280 175.752 176.000 0.053 0.000 0.965 48 Q CA -0.310 55.520 55.803 0.044 0.000 0.898 48 Q CB 1.498 30.249 28.738 0.022 0.000 1.196 48 Q HN 0.385 nan 8.270 nan 0.000 0.402 49 V N -1.046 118.855 119.914 -0.021 0.000 3.160 49 V HA 0.754 4.875 4.120 0.001 0.000 0.310 49 V C -0.338 175.671 176.094 -0.142 0.000 1.181 49 V CA -1.106 61.171 62.300 -0.038 0.000 1.047 49 V CB 1.875 33.648 31.823 -0.084 0.000 1.068 49 V HN 0.817 nan 8.190 nan 0.000 0.441 50 T N -0.352 114.115 114.554 -0.145 0.000 2.841 50 T HA 0.821 5.172 4.350 0.001 0.000 0.283 50 T C -1.146 173.325 174.700 -0.381 0.000 1.000 50 T CA -0.539 61.436 62.100 -0.208 0.000 0.977 50 T CB 1.536 70.341 68.868 -0.105 0.000 0.979 50 T HN 1.006 nan 8.240 nan 0.000 0.446 51 V N 3.196 122.815 119.914 -0.491 0.000 2.668 51 V HA 0.731 4.852 4.120 0.001 0.000 0.304 51 V C 0.691 176.551 176.094 -0.390 0.000 1.071 51 V CA -0.330 61.499 62.300 -0.785 0.000 0.894 51 V CB 0.978 32.124 31.823 -1.127 0.000 1.008 51 V HN 1.742 nan 8.190 nan 0.000 0.425 52 A N 3.544 126.219 122.820 -0.242 0.000 2.832 52 A HA 0.046 4.367 4.320 0.001 0.000 0.280 52 A C 1.774 179.304 177.584 -0.089 0.000 1.464 52 A CA 1.439 53.418 52.037 -0.098 0.000 0.804 52 A CB -1.563 17.388 19.000 -0.082 0.000 1.020 52 A HN 2.804 nan 8.150 nan 0.000 0.563 53 G N -3.451 105.294 108.800 -0.091 0.000 2.166 53 G HA2 -0.187 3.774 3.960 0.001 0.000 0.260 53 G HA3 -0.187 3.774 3.960 0.001 0.000 0.260 53 G C 0.437 175.281 174.900 -0.094 0.000 0.986 53 G CA 0.794 45.848 45.100 -0.076 0.000 0.683 53 G HN 1.806 nan 8.290 nan 0.000 0.527 54 C N 0.451 119.675 119.300 -0.126 0.000 2.493 54 C HA 0.878 5.338 4.460 0.001 0.000 0.326 54 C C 1.106 176.010 174.990 -0.143 0.000 1.200 54 C CA -0.355 58.590 59.018 -0.120 0.000 1.739 54 C CB 1.191 28.864 27.740 -0.111 0.000 2.300 54 C HN 1.143 nan 8.230 nan 0.000 0.500 55 A N 1.856 124.609 122.820 -0.112 0.000 2.483 55 A HA 0.605 4.926 4.320 0.001 0.000 0.238 55 A C 0.201 177.696 177.584 -0.149 0.000 1.070 55 A CA 0.534 52.502 52.037 -0.115 0.000 0.770 55 A CB 0.029 18.980 19.000 -0.081 0.000 1.008 55 A HN 1.646 nan 8.150 nan 0.000 0.497 56 A N 1.766 124.479 122.820 -0.177 0.000 2.609 56 A HA 0.727 5.047 4.320 0.001 0.000 0.291 56 A C -0.801 176.677 177.584 -0.177 0.000 1.096 56 A CA -0.630 51.278 52.037 -0.215 0.000 0.684 56 A CB 1.104 19.877 19.000 -0.379 0.000 1.282 56 A HN 0.798 nan 8.150 nan 0.000 0.412 57 E N -0.034 120.071 120.200 -0.158 0.000 2.222 57 E HA 0.337 4.687 4.350 0.001 0.000 0.267 57 E C -1.602 174.938 176.600 -0.101 0.000 0.884 57 E CA -0.297 56.057 56.400 -0.076 0.000 0.764 57 E CB 1.709 31.407 29.700 -0.003 0.000 1.169 57 E HN 0.605 nan 8.360 nan 0.000 0.413 58 W N 2.312 123.633 121.300 0.034 0.000 2.303 58 W HA 0.237 4.897 4.660 0.001 0.000 0.318 58 W C -0.405 176.136 176.519 0.038 0.000 1.362 58 W CA -0.418 56.960 57.345 0.055 0.000 1.234 58 W CB 0.732 30.244 29.460 0.087 0.000 1.248 58 W HN 0.154 nan 8.180 nan 0.000 0.546 59 V N 5.829 125.932 119.914 0.314 0.000 2.378 59 V HA 0.435 4.556 4.120 0.001 0.000 0.288 59 V C -0.082 176.113 176.094 0.168 0.000 1.016 59 V CA -1.123 61.280 62.300 0.172 0.000 0.840 59 V CB 1.202 33.076 31.823 0.085 0.000 0.994 59 V HN 0.446 nan 8.190 nan 0.000 0.431 60 R N 3.401 123.974 120.500 0.121 0.000 2.422 60 R HA 0.705 5.046 4.340 0.001 0.000 0.307 60 R C 0.022 176.350 176.300 0.047 0.000 1.004 60 R CA -0.352 55.798 56.100 0.084 0.000 0.882 60 R CB 2.059 32.396 30.300 0.060 0.000 1.164 60 R HN 0.809 nan 8.270 nan 0.000 0.489 61 A N 4.782 127.624 122.820 0.037 0.000 2.310 61 A HA 0.437 4.757 4.320 0.001 0.000 0.260 61 A C -1.939 175.655 177.584 0.017 0.000 1.112 61 A CA -1.041 51.007 52.037 0.019 0.000 0.804 61 A CB -0.230 18.776 19.000 0.011 0.000 1.081 61 A HN 0.428 nan 8.150 nan 0.000 0.499 62 P HA 0.302 nan 4.420 nan 0.000 0.274 62 P C 0.654 177.960 177.300 0.011 0.000 1.246 62 P CA 1.157 64.262 63.100 0.008 0.000 0.795 62 P CB 0.654 32.358 31.700 0.006 0.000 1.006 63 G N -0.420 108.384 108.800 0.006 0.000 2.143 63 G HA2 -0.220 3.740 3.960 0.001 0.000 0.249 63 G HA3 -0.220 3.740 3.960 0.001 0.000 0.249 63 G C 0.113 175.018 174.900 0.008 0.000 0.981 63 G CA -0.137 44.968 45.100 0.009 0.000 0.665 63 G HN 0.699 nan 8.290 nan 0.000 0.528 64 C N 1.557 120.858 119.300 0.001 0.000 2.593 64 C HA 0.570 5.030 4.460 0.001 0.000 0.409 64 C C 0.790 175.758 174.990 -0.037 0.000 1.304 64 C CA -0.675 58.340 59.018 -0.004 0.000 2.007 64 C CB 1.120 28.859 27.740 -0.001 0.000 2.614 64 C HN 0.518 nan 8.230 nan 0.000 0.585 65 Q N 1.651 121.417 119.800 -0.056 0.000 2.288 65 Q HA 0.448 4.789 4.340 0.001 0.000 0.254 65 Q C 0.190 176.110 176.000 -0.133 0.000 0.932 65 Q CA 0.031 55.775 55.803 -0.099 0.000 0.902 65 Q CB 1.331 29.992 28.738 -0.127 0.000 1.203 65 Q HN 0.883 nan 8.270 nan 0.000 0.415 66 A N 1.182 123.919 122.820 -0.139 0.000 2.546 66 A HA 0.395 4.716 4.320 0.001 0.000 0.243 66 A C 1.218 178.671 177.584 -0.219 0.000 1.063 66 A CA 0.975 52.915 52.037 -0.162 0.000 0.757 66 A CB -0.421 18.487 19.000 -0.154 0.000 0.991 66 A HN 1.021 nan 8.150 nan 0.000 0.503 67 G N 1.526 110.214 108.800 -0.186 0.000 2.225 67 G HA2 -0.199 3.762 3.960 0.001 0.000 0.254 67 G HA3 -0.199 3.762 3.960 0.001 0.000 0.254 67 G C 0.279 175.138 174.900 -0.068 0.000 0.988 67 G CA 0.602 45.571 45.100 -0.219 0.000 0.625 67 G HN 0.755 nan 8.290 nan 0.000 0.527 68 K N 0.656 120.967 120.400 -0.148 0.000 2.123 68 K HA 0.881 5.202 4.320 0.001 0.000 0.259 68 K C 0.099 176.634 176.600 -0.109 0.000 0.960 68 K CA 0.273 56.366 56.287 -0.324 0.000 0.872 68 K CB 1.960 34.021 32.500 -0.731 0.000 1.079 68 K HN 1.113 nan 8.250 nan 0.000 0.440 69 A N 2.360 125.116 122.820 -0.107 0.000 2.604 69 A HA 0.697 5.018 4.320 0.001 0.000 0.295 69 A C -1.324 176.399 177.584 0.233 0.000 1.067 69 A CA -0.752 51.288 52.037 0.004 0.000 0.683 69 A CB 0.957 19.705 19.000 -0.420 0.000 1.281 69 A HN 0.578 nan 8.150 nan 0.000 0.407 70 I N 1.360 122.098 120.570 0.280 0.000 2.436 70 I HA 0.377 4.547 4.170 0.001 0.000 0.289 70 I C -0.695 175.541 176.117 0.198 0.000 1.010 70 I CA -0.726 60.747 61.300 0.288 0.000 1.098 70 I CB 1.886 40.064 38.000 0.297 0.000 1.266 70 I HN 0.593 nan 8.210 nan 0.000 0.434 71 L N 7.893 129.210 121.223 0.157 0.000 2.278 71 L HA 0.320 4.661 4.340 0.001 0.000 0.287 71 L C -1.276 175.635 176.870 0.069 0.000 1.072 71 L CA 0.187 55.080 54.840 0.088 0.000 0.819 71 L CB 0.066 42.182 42.059 0.096 0.000 1.176 71 L HN 0.460 nan 8.230 nan 0.000 0.435 72 Y N 5.593 125.882 120.300 -0.019 0.000 2.331 72 Y HA 0.610 5.160 4.550 0.001 0.000 0.338 72 Y C -1.015 174.868 175.900 -0.029 0.000 0.992 72 Y CA -0.683 57.405 58.100 -0.021 0.000 1.121 72 Y CB 1.227 39.689 38.460 0.004 0.000 1.184 72 Y HN 0.551 nan 8.280 nan 0.000 0.469 73 L N 7.482 128.246 121.223 -0.764 0.000 2.318 73 L HA 0.317 4.658 4.340 0.001 0.000 0.277 73 L C -0.517 176.038 176.870 -0.526 0.000 1.008 73 L CA -1.037 53.517 54.840 -0.477 0.000 0.846 73 L CB 0.584 42.351 42.059 -0.487 0.000 1.220 73 L HN 0.749 nan 8.230 nan 0.000 0.423 74 H N 1.046 120.031 119.070 -0.142 0.000 2.679 74 H HA 0.573 5.130 4.556 0.001 0.000 0.369 74 H C 0.413 175.550 175.328 -0.318 0.000 1.178 74 H CA -0.219 55.602 56.048 -0.379 0.000 1.419 74 H CB 0.746 30.126 29.762 -0.637 0.000 1.458 74 H HN 0.526 nan 8.280 nan 0.000 0.605 75 G N -1.114 107.554 108.800 -0.219 0.000 2.543 75 G HA2 0.460 4.421 3.960 0.001 0.000 0.290 75 G HA3 0.460 4.421 3.960 0.001 0.000 0.290 75 G C 0.448 175.444 174.900 0.159 0.000 1.310 75 G CA -0.904 44.194 45.100 -0.002 0.000 1.025 75 G HN 1.512 nan 8.290 nan 0.000 0.502 76 G N -2.783 106.097 108.800 0.133 0.000 2.215 76 G HA2 0.389 4.349 3.960 0.001 0.000 0.187 76 G HA3 0.389 4.349 3.960 0.001 0.000 0.187 76 G C 1.068 176.036 174.900 0.113 0.000 1.039 76 G CA 0.733 45.918 45.100 0.142 0.000 0.771 76 G HN 2.362 nan 8.290 nan 0.000 0.507 77 G N -0.459 108.403 108.800 0.103 0.000 2.168 77 G HA2 -0.211 3.749 3.960 0.001 0.000 0.257 77 G HA3 -0.211 3.749 3.960 0.001 0.000 0.257 77 G C 0.801 175.901 174.900 0.334 0.000 0.997 77 G CA 1.252 46.503 45.100 0.252 0.000 0.708 77 G HN 1.924 nan 8.290 nan 0.000 0.520 78 Y N -4.073 116.296 120.300 0.115 0.000 4.907 78 Y HA -0.375 4.176 4.550 0.001 0.000 0.246 78 Y C 2.110 178.065 175.900 0.090 0.000 0.968 78 Y CA 1.993 60.068 58.100 -0.040 0.000 1.961 78 Y CB -1.778 36.318 38.460 -0.606 0.000 1.487 78 Y HN 1.188 nan 8.280 nan 0.000 0.575 79 V N -3.295 116.758 119.914 0.233 0.000 3.497 79 V HA 0.388 4.509 4.120 0.001 0.000 0.272 79 V C 0.546 176.714 176.094 0.125 0.000 1.474 79 V CA 0.808 63.221 62.300 0.189 0.000 1.025 79 V CB 0.679 32.611 31.823 0.182 0.000 0.820 79 V HN 0.290 nan 8.190 nan 0.000 0.437 80 M N -0.425 119.241 119.600 0.111 0.000 3.223 80 M HA 0.937 5.418 4.480 0.001 0.000 0.282 80 M C 0.107 176.452 176.300 0.075 0.000 1.346 80 M CA -0.123 55.218 55.300 0.069 0.000 0.789 80 M CB 1.529 34.163 32.600 0.057 0.000 1.724 80 M HN 0.889 nan 8.290 nan 0.000 0.447 81 G N 0.626 109.415 108.800 -0.018 0.000 2.662 81 G HA2 0.331 4.291 3.960 0.001 0.000 0.686 81 G HA3 0.331 4.291 3.960 0.001 0.000 0.686 81 G C -0.787 173.795 174.900 -0.529 0.000 1.271 81 G CA -0.155 44.834 45.100 -0.184 0.000 0.816 81 G HN 2.136 nan 8.290 nan 0.000 0.608 82 S N -1.085 114.153 115.700 -0.770 0.000 2.655 82 S HA 0.641 5.112 4.470 0.001 0.000 0.266 82 S C 1.091 175.433 174.600 -0.430 0.000 1.149 82 S CA -0.078 57.777 58.200 -0.576 0.000 0.818 82 S CB 0.644 63.697 63.200 -0.245 0.000 1.130 82 S HN 1.266 nan 8.310 nan 0.000 0.476 83 I N 1.366 121.806 120.570 -0.217 0.000 2.163 83 I HA -0.195 3.976 4.170 0.001 0.000 0.243 83 I C 2.682 178.763 176.117 -0.059 0.000 1.085 83 I CA 2.143 63.388 61.300 -0.091 0.000 1.347 83 I CB -0.663 37.300 38.000 -0.062 0.000 1.044 83 I HN 0.817 nan 8.210 nan 0.000 0.408 84 N N 0.531 119.186 118.700 -0.075 0.000 2.104 84 N HA -0.214 4.527 4.740 0.001 0.000 0.190 84 N C 1.840 177.317 175.510 -0.054 0.000 1.024 84 N CA 2.296 55.314 53.050 -0.054 0.000 0.853 84 N CB -0.205 38.248 38.487 -0.057 0.000 1.008 84 N HN 0.454 nan 8.380 nan 0.000 0.424 85 T N -3.843 110.675 114.554 -0.059 0.000 2.995 85 T HA -0.063 4.288 4.350 0.001 0.000 0.269 85 T C 1.029 175.648 174.700 -0.136 0.000 1.091 85 T CA 1.230 63.285 62.100 -0.074 0.000 1.128 85 T CB -0.382 68.472 68.868 -0.025 0.000 0.891 85 T HN 0.301 nan 8.240 nan 0.000 0.492 86 H N -0.561 118.443 119.070 -0.111 0.000 2.755 86 H HA 0.461 5.018 4.556 0.001 0.000 0.273 86 H C 2.138 177.412 175.328 -0.089 0.000 1.055 86 H CA -0.290 55.713 56.048 -0.075 0.000 1.191 86 H CB 0.145 29.912 29.762 0.007 0.000 1.536 86 H HN 0.233 nan 8.280 nan 0.000 0.529 87 R N 0.087 120.588 120.500 0.002 0.000 2.096 87 R HA -0.154 4.187 4.340 0.001 0.000 0.235 87 R C 2.161 178.450 176.300 -0.019 0.000 1.127 87 R CA 1.532 57.625 56.100 -0.011 0.000 0.968 87 R CB -0.026 30.274 30.300 -0.001 0.000 0.861 87 R HN 0.220 nan 8.270 nan 0.000 0.440 88 S N 0.406 116.113 115.700 0.012 0.000 2.343 88 S HA -0.222 4.249 4.470 0.001 0.000 0.219 88 S C 1.996 176.618 174.600 0.036 0.000 1.033 88 S CA 1.654 59.900 58.200 0.076 0.000 1.014 88 S CB -0.227 63.087 63.200 0.191 0.000 0.915 88 S HN 0.491 nan 8.310 nan 0.000 0.435 89 M N 0.788 120.400 119.600 0.020 0.000 2.159 89 M HA -0.058 4.422 4.480 0.001 0.000 0.263 89 M C 1.866 178.009 176.300 -0.261 0.000 1.063 89 M CA 1.557 56.789 55.300 -0.113 0.000 1.110 89 M CB -0.218 32.316 32.600 -0.109 0.000 1.374 89 M HN 0.301 nan 8.290 nan 0.000 0.411 90 V N 0.433 120.177 119.914 -0.283 0.000 2.427 90 V HA -0.162 3.958 4.120 0.001 0.000 0.248 90 V C 2.608 178.586 176.094 -0.194 0.000 1.051 90 V CA 1.939 64.016 62.300 -0.371 0.000 1.048 90 V CB -1.584 29.994 31.823 -0.408 0.000 0.666 90 V HN 0.729 nan 8.190 nan 0.000 0.456 91 G N -0.150 108.574 108.800 -0.128 0.000 2.440 91 G HA2 -0.232 3.728 3.960 0.001 0.000 0.218 91 G HA3 -0.232 3.728 3.960 0.001 0.000 0.218 91 G C 1.450 176.286 174.900 -0.107 0.000 1.154 91 G CA 0.743 45.796 45.100 -0.077 0.000 0.767 91 G HN 0.489 nan 8.290 nan 0.000 0.552 92 E N 0.498 120.580 120.200 -0.197 0.000 2.110 92 E HA -0.053 4.298 4.350 0.001 0.000 0.193 92 E C 2.577 179.083 176.600 -0.156 0.000 0.988 92 E CA 0.446 56.703 56.400 -0.238 0.000 0.804 92 E CB -0.260 29.140 29.700 -0.501 0.000 0.745 92 E HN 0.539 nan 8.360 nan 0.000 0.458 93 I N 0.850 121.326 120.570 -0.157 0.000 2.252 93 I HA -0.248 3.922 4.170 0.001 0.000 0.245 93 I C 2.643 178.751 176.117 -0.014 0.000 1.102 93 I CA 1.046 62.292 61.300 -0.088 0.000 1.385 93 I CB -0.258 37.667 38.000 -0.125 0.000 1.064 93 I HN 0.045 nan 8.210 nan 0.000 0.414 94 S N 0.817 116.510 115.700 -0.012 0.000 2.370 94 S HA -0.259 4.211 4.470 0.001 0.000 0.226 94 S C 2.279 176.906 174.600 0.045 0.000 1.033 94 S CA 1.511 59.739 58.200 0.048 0.000 1.011 94 S CB -0.286 62.941 63.200 0.044 0.000 0.852 94 S HN 0.309 nan 8.310 nan 0.000 0.457 95 R N 0.459 120.962 120.500 0.006 0.000 2.094 95 R HA -0.121 4.219 4.340 0.001 0.000 0.239 95 R C 2.431 178.746 176.300 0.026 0.000 1.137 95 R CA 1.683 57.787 56.100 0.007 0.000 0.943 95 R CB -0.804 29.482 30.300 -0.024 0.000 0.850 95 R HN 0.507 nan 8.270 nan 0.000 0.433 96 A N -0.065 122.766 122.820 0.018 0.000 1.969 96 A HA -0.123 4.198 4.320 0.001 0.000 0.218 96 A C 2.024 179.654 177.584 0.076 0.000 1.169 96 A CA 1.794 53.854 52.037 0.038 0.000 0.635 96 A CB -0.308 18.706 19.000 0.023 0.000 0.810 96 A HN 0.593 nan 8.150 nan 0.000 0.445 97 S N -1.851 113.911 115.700 0.103 0.000 2.535 97 S HA 0.123 4.594 4.470 0.001 0.000 0.214 97 S C 0.598 175.350 174.600 0.253 0.000 0.980 97 S CA 0.545 58.856 58.200 0.184 0.000 0.907 97 S CB -0.269 63.064 63.200 0.220 0.000 0.790 97 S HN 0.566 nan 8.310 nan 0.000 0.510 98 Q N 0.398 120.292 119.800 0.157 0.000 2.453 98 Q HA -0.186 4.155 4.340 0.001 0.000 0.294 98 Q C -0.051 176.020 176.000 0.119 0.000 1.295 98 Q CA 0.614 56.487 55.803 0.117 0.000 0.853 98 Q CB -2.260 26.537 28.738 0.099 0.000 1.193 98 Q HN 0.835 nan 8.270 nan 0.000 0.461 99 A N -0.622 122.294 122.820 0.159 0.000 2.515 99 A HA 0.873 5.194 4.320 0.001 0.000 0.298 99 A C -0.496 177.171 177.584 0.138 0.000 1.059 99 A CA -0.104 52.006 52.037 0.121 0.000 0.698 99 A CB 1.511 20.644 19.000 0.222 0.000 1.289 99 A HN 0.499 nan 8.150 nan 0.000 0.404 100 A N 0.450 123.336 122.820 0.111 0.000 2.351 100 A HA 0.685 5.005 4.320 0.001 0.000 0.257 100 A C 0.494 178.267 177.584 0.315 0.000 1.087 100 A CA 0.359 52.506 52.037 0.184 0.000 0.798 100 A CB 0.205 19.266 19.000 0.103 0.000 1.033 100 A HN 2.327 nan 8.150 nan 0.000 0.488 101 A N 1.759 124.777 122.820 0.331 0.000 2.330 101 A HA 0.611 4.932 4.320 0.001 0.000 0.327 101 A C -0.422 177.298 177.584 0.227 0.000 1.155 101 A CA -0.507 51.694 52.037 0.274 0.000 0.803 101 A CB 0.742 19.831 19.000 0.149 0.000 1.208 101 A HN 0.967 nan 8.150 nan 0.000 0.477 102 L N 3.761 124.983 121.223 -0.002 0.000 2.259 102 L HA 0.358 4.699 4.340 0.001 0.000 0.288 102 L C -1.183 175.601 176.870 -0.143 0.000 1.051 102 L CA -0.625 53.980 54.840 -0.391 0.000 0.824 102 L CB 0.783 42.434 42.059 -0.679 0.000 1.206 102 L HN 0.733 nan 8.230 nan 0.000 0.429 103 L N 6.640 127.800 121.223 -0.105 0.000 2.270 103 L HA 0.354 4.695 4.340 0.001 0.000 0.286 103 L C -0.735 176.124 176.870 -0.019 0.000 1.059 103 L CA -0.147 54.710 54.840 0.029 0.000 0.839 103 L CB 1.232 43.321 42.059 0.050 0.000 1.221 103 L HN 0.545 nan 8.230 nan 0.000 0.431 104 L N 4.503 125.745 121.223 0.031 0.000 2.276 104 L HA 0.393 4.734 4.340 0.001 0.000 0.286 104 L C -0.064 176.859 176.870 0.088 0.000 1.061 104 L CA 0.062 54.902 54.840 0.001 0.000 0.807 104 L CB 1.128 43.191 42.059 0.005 0.000 1.177 104 L HN 0.625 nan 8.230 nan 0.000 0.429 105 D N 3.762 124.157 120.400 -0.008 0.000 2.713 105 D HA 0.087 4.727 4.640 0.001 0.000 0.229 105 D C -0.519 175.745 176.300 -0.060 0.000 1.136 105 D CA -0.170 53.803 54.000 -0.045 0.000 1.010 105 D CB -0.493 40.260 40.800 -0.079 0.000 1.084 105 D HN 0.373 nan 8.370 nan 0.000 0.495 106 Y N -0.484 119.813 120.300 -0.005 0.000 2.385 106 Y HA 0.328 4.879 4.550 0.001 0.000 0.346 106 Y C 0.721 176.615 175.900 -0.010 0.000 1.270 106 Y CA -1.080 56.990 58.100 -0.050 0.000 1.472 106 Y CB 0.434 38.843 38.460 -0.086 0.000 1.354 106 Y HN -0.117 nan 8.280 nan 0.000 0.611 107 R N 2.096 122.678 120.500 0.136 0.000 2.522 107 R HA 0.281 4.621 4.340 0.001 0.000 0.284 107 R C -0.903 175.555 176.300 0.264 0.000 1.032 107 R CA -0.040 56.098 56.100 0.063 0.000 1.049 107 R CB 0.104 30.313 30.300 -0.153 0.000 0.956 107 R HN 0.677 nan 8.270 nan 0.000 0.422 108 L N 2.065 123.450 121.223 0.271 0.000 2.334 108 L HA 0.543 4.884 4.340 0.001 0.000 0.273 108 L C 0.307 177.365 176.870 0.314 0.000 1.013 108 L CA -0.902 54.100 54.840 0.270 0.000 0.816 108 L CB 1.849 43.992 42.059 0.140 0.000 1.278 108 L HN 0.660 nan 8.230 nan 0.000 0.431 109 A N 2.961 125.977 122.820 0.326 0.000 2.287 109 A HA 0.525 4.846 4.320 0.001 0.000 0.273 109 A C -1.804 175.885 177.584 0.173 0.000 1.091 109 A CA -1.178 51.020 52.037 0.267 0.000 0.817 109 A CB 0.021 19.250 19.000 0.383 0.000 1.069 109 A HN 0.627 nan 8.150 nan 0.000 0.492 110 P HA -0.008 nan 4.420 nan 0.000 0.241 110 P C 0.390 177.692 177.300 0.004 0.000 1.191 110 P CA 0.748 63.897 63.100 0.082 0.000 0.771 110 P CB 0.293 32.027 31.700 0.056 0.000 0.929 111 E N -0.282 119.880 120.200 -0.063 0.000 2.077 111 E HA -0.134 4.217 4.350 0.001 0.000 0.193 111 E C 0.616 176.928 176.600 -0.480 0.000 0.989 111 E CA 1.149 57.377 56.400 -0.287 0.000 0.800 111 E CB -0.468 28.999 29.700 -0.388 0.000 0.746 111 E HN 0.522 nan 8.360 nan 0.000 0.452 112 H N 0.014 119.134 119.070 0.082 0.000 2.645 112 H HA 0.253 4.810 4.556 0.001 0.000 0.257 112 H C -2.315 173.079 175.328 0.109 0.000 1.269 112 H CA -2.232 53.862 56.048 0.076 0.000 1.409 112 H CB 0.496 30.306 29.762 0.081 0.000 1.434 112 H HN 0.102 nan 8.280 nan 0.000 0.505 113 P HA -0.046 nan 4.420 nan 0.000 0.274 113 P C 0.469 177.744 177.300 -0.041 0.000 1.260 113 P CA -0.533 62.613 63.100 0.075 0.000 0.793 113 P CB 0.868 32.568 31.700 0.000 0.000 1.048 114 F N 2.599 122.182 119.950 -0.610 0.000 2.594 114 F HA -0.041 4.487 4.527 0.001 0.000 0.384 114 F C -1.391 174.171 175.800 -0.396 0.000 1.060 114 F CA -0.748 56.732 58.000 -0.868 0.000 1.278 114 F CB -0.230 37.897 39.000 -1.455 0.000 0.977 114 F HN 0.236 nan 8.300 nan 0.000 0.576 115 P HA 0.204 nan 4.420 nan 0.000 0.254 115 P C 0.378 177.457 177.300 -0.368 0.000 1.620 115 P CA 0.595 63.015 63.100 -1.133 0.000 1.050 115 P CB 0.190 31.160 31.700 -1.217 0.000 1.539 116 A N 1.342 124.074 122.820 -0.147 0.000 1.902 116 A HA -0.066 4.255 4.320 0.001 0.000 0.217 116 A C 2.350 179.960 177.584 0.044 0.000 1.181 116 A CA 1.916 53.942 52.037 -0.019 0.000 0.623 116 A CB -1.323 17.724 19.000 0.078 0.000 0.818 116 A HN 0.273 nan 8.150 nan 0.000 0.443 117 A N -0.542 122.383 122.820 0.175 0.000 1.940 117 A HA -0.046 4.275 4.320 0.001 0.000 0.219 117 A C 2.215 179.764 177.584 -0.058 0.000 1.176 117 A CA 2.012 54.127 52.037 0.131 0.000 0.631 117 A CB -0.886 18.243 19.000 0.216 0.000 0.814 117 A HN 0.458 nan 8.150 nan 0.000 0.446 118 V N -0.229 119.665 119.914 -0.033 0.000 2.379 118 V HA -0.221 3.900 4.120 0.001 0.000 0.245 118 V C 2.297 178.319 176.094 -0.120 0.000 1.044 118 V CA 2.009 64.251 62.300 -0.097 0.000 1.036 118 V CB -0.945 30.828 31.823 -0.083 0.000 0.664 118 V HN 0.622 nan 8.190 nan 0.000 0.453 119 E N 0.363 120.498 120.200 -0.108 0.000 2.070 119 E HA -0.259 4.091 4.350 0.001 0.000 0.197 119 E C 1.972 178.539 176.600 -0.055 0.000 1.004 119 E CA 1.694 58.045 56.400 -0.082 0.000 0.805 119 E CB -0.207 29.446 29.700 -0.078 0.000 0.744 119 E HN 0.596 nan 8.360 nan 0.000 0.451 120 D N -0.238 120.134 120.400 -0.046 0.000 2.097 120 D HA -0.098 4.542 4.640 0.001 0.000 0.197 120 D C 2.021 178.296 176.300 -0.041 0.000 0.984 120 D CA 1.330 55.313 54.000 -0.028 0.000 0.826 120 D CB -0.669 40.144 40.800 0.023 0.000 0.973 120 D HN 0.271 nan 8.370 nan 0.000 0.460 121 G N 0.703 109.449 108.800 -0.089 0.000 2.418 121 G HA2 -0.200 3.760 3.960 0.001 0.000 0.217 121 G HA3 -0.200 3.760 3.960 0.001 0.000 0.217 121 G C 1.859 176.744 174.900 -0.025 0.000 1.158 121 G CA 0.719 45.761 45.100 -0.098 0.000 0.771 121 G HN 0.233 nan 8.290 nan 0.000 0.545 122 V N 1.389 121.281 119.914 -0.036 0.000 2.358 122 V HA -0.091 4.030 4.120 0.001 0.000 0.246 122 V C 3.279 179.428 176.094 0.092 0.000 1.047 122 V CA 1.957 64.272 62.300 0.025 0.000 1.035 122 V CB -0.663 31.141 31.823 -0.033 0.000 0.658 122 V HN 0.471 nan 8.190 nan 0.000 0.452 123 A N -0.153 122.697 122.820 0.050 0.000 1.930 123 A HA -0.007 4.313 4.320 0.001 0.000 0.217 123 A C 2.403 180.058 177.584 0.119 0.000 1.175 123 A CA 1.743 53.822 52.037 0.072 0.000 0.627 123 A CB -0.620 18.398 19.000 0.031 0.000 0.815 123 A HN 0.539 nan 8.150 nan 0.000 0.443 124 A N -1.338 121.533 122.820 0.084 0.000 1.902 124 A HA -0.099 4.222 4.320 0.001 0.000 0.217 124 A C 2.124 179.852 177.584 0.240 0.000 1.181 124 A CA 1.650 53.748 52.037 0.102 0.000 0.623 124 A CB -0.802 18.191 19.000 -0.012 0.000 0.818 124 A HN 0.669 nan 8.150 nan 0.000 0.443 125 Y N 0.393 120.739 120.300 0.076 0.000 2.114 125 Y HA -0.204 4.346 4.550 0.001 0.000 0.284 125 Y C 2.521 178.500 175.900 0.131 0.000 1.143 125 Y CA 2.018 60.172 58.100 0.089 0.000 1.135 125 Y CB -0.476 38.004 38.460 0.034 0.000 0.980 125 Y HN 0.243 nan 8.280 nan 0.000 0.499 126 R N -1.127 119.425 120.500 0.087 0.000 2.113 126 R HA -0.296 4.045 4.340 0.001 0.000 0.244 126 R C 2.190 178.529 176.300 0.065 0.000 1.142 126 R CA 2.196 58.306 56.100 0.017 0.000 0.953 126 R CB -1.119 29.230 30.300 0.082 0.000 0.860 126 R HN 0.630 nan 8.270 nan 0.000 0.438 127 W N 1.123 122.411 121.300 -0.019 0.000 2.363 127 W HA -0.173 4.488 4.660 0.001 0.000 0.296 127 W C 1.593 178.148 176.519 0.060 0.000 1.212 127 W CA 1.243 58.599 57.345 0.018 0.000 1.260 127 W CB -0.230 29.242 29.460 0.020 0.000 1.131 127 W HN 0.026 nan 8.180 nan 0.000 0.530 128 L N 0.098 121.501 121.223 0.299 0.000 2.017 128 L HA -0.273 4.067 4.340 0.001 0.000 0.208 128 L C 2.591 179.509 176.870 0.081 0.000 1.073 128 L CA 1.463 56.413 54.840 0.184 0.000 0.745 128 L CB -1.110 41.040 42.059 0.153 0.000 0.894 128 L HN 0.058 nan 8.230 nan 0.000 0.432 129 L N -0.410 120.754 121.223 -0.098 0.000 1.990 129 L HA -0.283 4.058 4.340 0.001 0.000 0.213 129 L C 2.282 179.092 176.870 -0.101 0.000 1.072 129 L CA 1.374 56.139 54.840 -0.125 0.000 0.755 129 L CB -0.791 41.126 42.059 -0.236 0.000 0.889 129 L HN 0.318 nan 8.230 nan 0.000 0.432 130 D N -0.595 119.727 120.400 -0.129 0.000 2.221 130 D HA -0.183 4.458 4.640 0.001 0.000 0.204 130 D C 2.284 178.443 176.300 -0.235 0.000 0.982 130 D CA 0.871 54.776 54.000 -0.159 0.000 0.857 130 D CB -0.183 40.532 40.800 -0.140 0.000 0.934 130 D HN 0.336 nan 8.370 nan 0.000 0.475 131 Q N -0.627 118.982 119.800 -0.320 0.000 2.369 131 Q HA 0.058 4.399 4.340 0.001 0.000 0.206 131 Q C 1.392 177.210 176.000 -0.304 0.000 0.963 131 Q CA 1.017 56.599 55.803 -0.367 0.000 0.894 131 Q CB 0.507 29.000 28.738 -0.407 0.000 0.965 131 Q HN 0.434 nan 8.270 nan 0.000 0.475 132 G N -0.143 108.525 108.800 -0.220 0.000 2.159 132 G HA2 -0.202 3.758 3.960 0.001 0.000 0.170 132 G HA3 -0.202 3.758 3.960 0.001 0.000 0.170 132 G C -0.280 174.466 174.900 -0.257 0.000 1.007 132 G CA -0.551 44.407 45.100 -0.237 0.000 0.672 132 G HN 0.206 nan 8.290 nan 0.000 0.507 133 F N 2.036 121.941 119.950 -0.074 0.000 2.456 133 F HA 0.490 5.017 4.527 0.001 0.000 0.358 133 F C 1.066 176.865 175.800 -0.002 0.000 1.095 133 F CA -0.298 57.696 58.000 -0.010 0.000 1.216 133 F CB 0.866 39.885 39.000 0.032 0.000 1.125 133 F HN -0.226 nan 8.300 nan 0.000 0.549 134 K N 5.674 126.203 120.400 0.216 0.000 2.218 134 K HA 0.176 4.497 4.320 0.001 0.000 0.276 134 K C -1.669 174.974 176.600 0.072 0.000 1.022 134 K CA -2.113 54.212 56.287 0.064 0.000 0.946 134 K CB 0.612 33.066 32.500 -0.078 0.000 1.000 134 K HN 0.209 nan 8.250 nan 0.000 0.468 135 P HA -0.234 nan 4.420 nan 0.000 0.216 135 P C 0.970 178.363 177.300 0.156 0.000 1.150 135 P CA 1.434 64.618 63.100 0.141 0.000 0.843 135 P CB 0.255 32.036 31.700 0.135 0.000 0.787 136 Q N -0.142 119.670 119.800 0.019 0.000 2.500 136 Q HA -0.166 4.174 4.340 0.001 0.000 0.213 136 Q C 0.699 176.754 176.000 0.091 0.000 0.974 136 Q CA 1.389 57.206 55.803 0.023 0.000 0.918 136 Q CB -1.231 27.435 28.738 -0.120 0.000 0.980 136 Q HN 0.503 nan 8.270 nan 0.000 0.505 137 H N -0.322 118.822 119.070 0.123 0.000 2.542 137 H HA 0.425 4.981 4.556 0.001 0.000 0.283 137 H C -0.184 175.153 175.328 0.014 0.000 1.059 137 H CA -0.513 55.451 56.048 -0.139 0.000 1.162 137 H CB 0.623 30.309 29.762 -0.126 0.000 1.539 137 H HN 0.038 nan 8.280 nan 0.000 0.543 138 L N 0.126 121.658 121.223 0.514 0.000 2.330 138 L HA 0.499 4.839 4.340 0.001 0.000 0.271 138 L C -0.020 177.261 176.870 0.686 0.000 1.013 138 L CA -0.725 54.448 54.840 0.554 0.000 0.816 138 L CB 2.110 44.425 42.059 0.426 0.000 1.287 138 L HN 0.011 nan 8.230 nan 0.000 0.435 139 S N 1.521 117.536 115.700 0.525 0.000 2.618 139 S HA 0.760 5.231 4.470 0.001 0.000 0.277 139 S C -1.285 173.411 174.600 0.159 0.000 1.138 139 S CA -0.574 57.769 58.200 0.238 0.000 0.844 139 S CB 1.506 64.729 63.200 0.038 0.000 1.127 139 S HN 0.429 nan 8.310 nan 0.000 0.474 140 I N 2.128 122.721 120.570 0.039 0.000 2.582 140 I HA 0.589 4.759 4.170 0.001 0.000 0.292 140 I C -0.458 175.619 176.117 -0.066 0.000 1.066 140 I CA -0.624 60.660 61.300 -0.027 0.000 1.053 140 I CB 2.021 39.943 38.000 -0.129 0.000 1.241 140 I HN 0.556 nan 8.210 nan 0.000 0.421 141 S N 3.034 118.669 115.700 -0.108 0.000 2.556 141 S HA 0.959 5.429 4.470 0.001 0.000 0.271 141 S C -0.798 173.459 174.600 -0.572 0.000 1.135 141 S CA -0.325 57.776 58.200 -0.165 0.000 0.858 141 S CB 2.296 65.539 63.200 0.071 0.000 1.114 141 S HN 1.034 nan 8.310 nan 0.000 0.468 142 G N 1.630 110.088 108.800 -0.570 0.000 2.523 142 G HA2 0.506 4.467 3.960 0.001 0.000 0.291 142 G HA3 0.506 4.467 3.960 0.001 0.000 0.291 142 G C -2.440 172.245 174.900 -0.359 0.000 1.450 142 G CA -0.627 43.967 45.100 -0.844 0.000 0.790 142 G HN 0.779 nan 8.290 nan 0.000 0.496 143 D N -0.611 119.649 120.400 -0.233 0.000 2.481 143 D HA 0.672 5.313 4.640 0.001 0.000 0.244 143 D C 0.595 176.844 176.300 -0.085 0.000 1.057 143 D CA 0.217 54.145 54.000 -0.119 0.000 0.848 143 D CB 1.990 42.783 40.800 -0.011 0.000 1.388 143 D HN 0.917 nan 8.370 nan 0.000 0.475 144 S N 1.274 116.955 115.700 -0.031 0.000 4.118 144 S HA -0.377 4.094 4.470 0.001 0.000 0.624 144 S C 1.755 176.429 174.600 0.124 0.000 1.929 144 S CA 2.208 60.501 58.200 0.154 0.000 4.219 144 S CB -1.661 61.677 63.200 0.230 0.000 0.206 144 S HN 1.264 nan 8.310 nan 0.000 0.525 145 A N 1.035 123.896 122.820 0.069 0.000 1.917 145 A HA 0.036 4.357 4.320 0.001 0.000 0.219 145 A C 2.603 179.880 177.584 -0.512 0.000 1.182 145 A CA 2.898 54.754 52.037 -0.301 0.000 0.633 145 A CB -1.731 16.848 19.000 -0.702 0.000 0.819 145 A HN 1.790 nan 8.150 nan 0.000 0.448 146 G N -0.972 107.601 108.800 -0.378 0.000 2.432 146 G HA2 0.036 3.997 3.960 0.001 0.000 0.219 146 G HA3 0.036 3.997 3.960 0.001 0.000 0.219 146 G C 1.452 176.158 174.900 -0.324 0.000 1.135 146 G CA 1.269 46.125 45.100 -0.406 0.000 0.767 146 G HN 0.742 nan 8.290 nan 0.000 0.550 147 G N 0.708 109.385 108.800 -0.205 0.000 2.403 147 G HA2 0.107 4.068 3.960 0.001 0.000 0.216 147 G HA3 0.107 4.068 3.960 0.001 0.000 0.216 147 G C 1.750 176.596 174.900 -0.090 0.000 1.154 147 G CA 1.251 46.263 45.100 -0.146 0.000 0.784 147 G HN 0.532 nan 8.290 nan 0.000 0.538 148 G N 0.905 109.685 108.800 -0.034 0.000 2.418 148 G HA2 -0.159 3.802 3.960 0.001 0.000 0.217 148 G HA3 -0.159 3.802 3.960 0.001 0.000 0.217 148 G C 1.728 176.621 174.900 -0.011 0.000 1.158 148 G CA 0.988 46.096 45.100 0.013 0.000 0.771 148 G HN 0.375 nan 8.290 nan 0.000 0.545 149 L N 0.881 122.064 121.223 -0.065 0.000 2.131 149 L HA 0.011 4.351 4.340 0.001 0.000 0.210 149 L C 2.912 179.682 176.870 -0.167 0.000 1.092 149 L CA 1.107 55.888 54.840 -0.098 0.000 0.759 149 L CB -0.401 41.494 42.059 -0.274 0.000 0.903 149 L HN 0.082 nan 8.230 nan 0.000 0.435 150 V N -0.659 119.136 119.914 -0.199 0.000 2.324 150 V HA -0.326 3.794 4.120 0.001 0.000 0.250 150 V C 2.496 178.502 176.094 -0.146 0.000 1.060 150 V CA 1.757 63.941 62.300 -0.195 0.000 1.042 150 V CB -0.578 31.129 31.823 -0.193 0.000 0.650 150 V HN 0.375 nan 8.190 nan 0.000 0.450 151 L N -0.558 120.608 121.223 -0.096 0.000 2.095 151 L HA -0.024 4.317 4.340 0.001 0.000 0.204 151 L C 2.708 179.550 176.870 -0.047 0.000 1.080 151 L CA 2.130 56.935 54.840 -0.059 0.000 0.759 151 L CB -1.609 40.437 42.059 -0.022 0.000 0.914 151 L HN 0.391 nan 8.230 nan 0.000 0.439 152 A N -0.247 122.557 122.820 -0.026 0.000 1.902 152 A HA -0.156 4.164 4.320 0.001 0.000 0.217 152 A C 2.394 179.876 177.584 -0.171 0.000 1.181 152 A CA 1.788 53.817 52.037 -0.013 0.000 0.623 152 A CB -0.760 18.279 19.000 0.065 0.000 0.818 152 A HN 0.215 nan 8.150 nan 0.000 0.443 153 V N 0.166 119.974 119.914 -0.178 0.000 2.343 153 V HA -0.270 3.851 4.120 0.001 0.000 0.247 153 V C 2.566 178.520 176.094 -0.233 0.000 1.051 153 V CA 1.952 64.118 62.300 -0.223 0.000 1.036 153 V CB -0.781 30.915 31.823 -0.212 0.000 0.654 153 V HN 0.562 nan 8.190 nan 0.000 0.451 154 L N -0.604 120.495 121.223 -0.206 0.000 1.994 154 L HA -0.151 4.190 4.340 0.001 0.000 0.208 154 L C 2.498 179.296 176.870 -0.121 0.000 1.071 154 L CA 1.284 56.012 54.840 -0.186 0.000 0.745 154 L CB -0.673 41.300 42.059 -0.144 0.000 0.892 154 L HN 0.191 nan 8.230 nan 0.000 0.431 155 V N -0.996 118.866 119.914 -0.087 0.000 2.295 155 V HA -0.305 3.815 4.120 0.001 0.000 0.246 155 V C 2.709 178.759 176.094 -0.075 0.000 1.049 155 V CA 2.055 64.351 62.300 -0.006 0.000 1.024 155 V CB -0.414 31.485 31.823 0.127 0.000 0.648 155 V HN 0.459 nan 8.190 nan 0.000 0.447 156 S N -0.203 115.268 115.700 -0.382 0.000 2.356 156 S HA -0.195 4.276 4.470 0.001 0.000 0.223 156 S C 2.154 176.649 174.600 -0.176 0.000 1.032 156 S CA 1.692 59.560 58.200 -0.554 0.000 1.005 156 S CB -0.376 62.299 63.200 -0.876 0.000 0.867 156 S HN 0.612 nan 8.310 nan 0.000 0.449 157 A N 2.035 124.777 122.820 -0.130 0.000 1.902 157 A HA -0.108 4.212 4.320 0.001 0.000 0.217 157 A C 2.254 179.854 177.584 0.026 0.000 1.181 157 A CA 1.639 53.670 52.037 -0.012 0.000 0.623 157 A CB -0.807 18.199 19.000 0.009 0.000 0.818 157 A HN 0.600 nan 8.150 nan 0.000 0.443 158 R N -0.226 120.278 120.500 0.007 0.000 2.080 158 R HA -0.186 4.155 4.340 0.001 0.000 0.236 158 R C 1.486 177.817 176.300 0.052 0.000 1.137 158 R CA 1.998 58.118 56.100 0.035 0.000 0.943 158 R CB -0.562 29.754 30.300 0.027 0.000 0.846 158 R HN 0.463 nan 8.270 nan 0.000 0.431 159 D N 0.691 121.131 120.400 0.066 0.000 2.203 159 D HA -0.195 4.445 4.640 0.001 0.000 0.199 159 D C 1.261 177.605 176.300 0.074 0.000 0.997 159 D CA 1.331 55.387 54.000 0.093 0.000 0.863 159 D CB -0.172 40.734 40.800 0.177 0.000 0.928 159 D HN 0.460 nan 8.370 nan 0.000 0.458 160 Q N -0.796 119.039 119.800 0.058 0.000 2.247 160 Q HA 0.304 4.645 4.340 0.001 0.000 0.205 160 Q C 0.920 176.951 176.000 0.051 0.000 0.896 160 Q CA 0.259 56.093 55.803 0.052 0.000 0.950 160 Q CB 0.723 29.487 28.738 0.044 0.000 1.054 160 Q HN 0.288 nan 8.270 nan 0.000 0.482 161 G N 0.734 109.566 108.800 0.053 0.000 2.155 161 G HA2 -0.250 3.710 3.960 0.001 0.000 0.257 161 G HA3 -0.250 3.710 3.960 0.001 0.000 0.257 161 G C -0.186 174.752 174.900 0.063 0.000 0.983 161 G CA -0.229 44.902 45.100 0.051 0.000 0.676 161 G HN 0.183 nan 8.290 nan 0.000 0.528 162 L N 1.997 123.272 121.223 0.086 0.000 2.397 162 L HA 0.480 4.820 4.340 0.001 0.000 0.271 162 L C -0.882 176.078 176.870 0.151 0.000 1.148 162 L CA -2.223 52.696 54.840 0.132 0.000 0.825 162 L CB 0.253 42.441 42.059 0.216 0.000 1.117 162 L HN 0.050 nan 8.230 nan 0.000 0.456 163 P HA 0.162 nan 4.420 nan 0.000 0.274 163 P C -0.736 176.701 177.300 0.228 0.000 1.237 163 P CA -0.538 62.650 63.100 0.147 0.000 0.793 163 P CB 0.719 32.483 31.700 0.107 0.000 0.977 164 M N 2.305 121.994 119.600 0.148 0.000 2.274 164 M HA 0.319 4.800 4.480 0.001 0.000 0.344 164 M C -1.807 174.599 176.300 0.175 0.000 1.161 164 M CA -2.207 53.165 55.300 0.120 0.000 1.126 164 M CB 0.270 32.901 32.600 0.053 0.000 1.522 164 M HN 0.275 nan 8.290 nan 0.000 0.461 165 P HA 0.202 nan 4.420 nan 0.000 0.277 165 P C -0.020 177.370 177.300 0.149 0.000 1.276 165 P CA -0.165 63.071 63.100 0.227 0.000 0.788 165 P CB 0.357 32.180 31.700 0.205 0.000 1.114 166 A N -0.181 122.754 122.820 0.191 0.000 2.067 166 A HA 0.115 4.436 4.320 0.001 0.000 0.217 166 A C 0.974 178.538 177.584 -0.034 0.000 1.156 166 A CA 1.468 53.565 52.037 0.100 0.000 0.683 166 A CB -0.764 18.364 19.000 0.214 0.000 0.808 166 A HN 0.733 nan 8.150 nan 0.000 0.455 167 S N -3.411 112.266 115.700 -0.040 0.000 2.611 167 S HA 0.734 5.205 4.470 0.001 0.000 0.268 167 S C -0.806 173.799 174.600 0.007 0.000 1.156 167 S CA -0.198 57.983 58.200 -0.031 0.000 0.817 167 S CB 1.118 64.233 63.200 -0.143 0.000 1.122 167 S HN 1.513 nan 8.310 nan 0.000 0.466 168 A N 0.333 123.183 122.820 0.049 0.000 2.486 168 A HA 0.848 5.168 4.320 0.001 0.000 0.300 168 A C -1.414 176.155 177.584 -0.026 0.000 1.048 168 A CA -0.714 51.314 52.037 -0.014 0.000 0.696 168 A CB 0.916 19.884 19.000 -0.054 0.000 1.278 168 A HN 0.886 nan 8.150 nan 0.000 0.405 169 I N 3.159 123.678 120.570 -0.085 0.000 2.641 169 I HA 0.302 4.473 4.170 0.001 0.000 0.275 169 I C -2.484 173.526 176.117 -0.178 0.000 1.129 169 I CA -1.399 59.803 61.300 -0.164 0.000 1.094 169 I CB 2.030 39.924 38.000 -0.177 0.000 1.232 169 I HN 0.346 nan 8.210 nan 0.000 0.503 170 P HA 0.308 nan 4.420 nan 0.000 0.276 170 P C -0.441 176.769 177.300 -0.150 0.000 1.235 170 P CA 0.005 63.017 63.100 -0.148 0.000 0.772 170 P CB 1.201 32.845 31.700 -0.094 0.000 0.871 171 I N 1.942 122.404 120.570 -0.180 0.000 2.362 171 I HA 0.100 4.270 4.170 0.001 0.000 0.289 171 I C 0.465 176.510 176.117 -0.121 0.000 0.994 171 I CA -0.500 60.661 61.300 -0.231 0.000 1.158 171 I CB 0.804 38.494 38.000 -0.517 0.000 1.315 171 I HN 0.306 nan 8.210 nan 0.000 0.451 172 S N 5.282 120.995 115.700 0.020 0.000 3.447 172 S HA -0.109 4.361 4.470 0.001 0.000 0.371 172 S C -2.177 172.527 174.600 0.173 0.000 0.951 172 S CA -0.317 57.969 58.200 0.143 0.000 1.269 172 S CB -1.672 61.618 63.200 0.151 0.000 0.919 172 S HN 0.500 nan 8.310 nan 0.000 0.516 173 P HA 0.104 nan 4.420 nan 0.000 0.268 173 P C -0.229 177.237 177.300 0.275 0.000 1.205 173 P CA -0.076 63.109 63.100 0.142 0.000 0.771 173 P CB 0.443 32.187 31.700 0.074 0.000 0.858 174 W N 4.550 125.898 121.300 0.080 0.000 2.289 174 W HA 0.524 5.185 4.660 0.002 0.000 0.342 174 W C -0.295 176.304 176.519 0.134 0.000 0.958 174 W CA -1.109 56.309 57.345 0.122 0.000 1.492 174 W CB -0.168 29.368 29.460 0.126 0.000 1.336 174 W HN 0.471 nan 8.180 nan 0.000 0.371 175 A N 3.613 126.567 122.820 0.224 0.000 2.465 175 A HA 0.206 4.527 4.320 0.001 0.000 0.255 175 A C -0.403 177.207 177.584 0.044 0.000 1.274 175 A CA 0.091 52.172 52.037 0.073 0.000 0.920 175 A CB -0.042 18.995 19.000 0.061 0.000 1.033 175 A HN 0.334 nan 8.150 nan 0.000 0.516 176 D N -0.604 119.844 120.400 0.080 0.000 2.478 176 D HA 0.254 4.894 4.640 0.001 0.000 0.240 176 D C 0.598 176.990 176.300 0.153 0.000 1.364 176 D CA -0.377 53.734 54.000 0.185 0.000 0.987 176 D CB 0.709 41.656 40.800 0.245 0.000 1.328 176 D HN -0.059 nan 8.370 nan 0.000 0.584 177 M N 1.807 121.399 119.600 -0.012 0.000 2.562 177 M HA -0.035 4.445 4.480 0.001 0.000 0.257 177 M C 1.860 178.242 176.300 0.136 0.000 1.099 177 M CA 0.789 56.059 55.300 -0.050 0.000 1.099 177 M CB -1.031 31.448 32.600 -0.201 0.000 1.427 177 M HN 0.573 nan 8.290 nan 0.000 0.489 178 T N -2.694 111.941 114.554 0.134 0.000 2.995 178 T HA -0.098 4.253 4.350 0.001 0.000 0.269 178 T C 1.163 175.871 174.700 0.013 0.000 1.091 178 T CA 0.642 62.784 62.100 0.070 0.000 1.128 178 T CB -0.849 68.066 68.868 0.078 0.000 0.891 178 T HN 0.483 nan 8.240 nan 0.000 0.492 179 C N 2.469 121.788 119.300 0.032 0.000 4.028 179 C HA -0.129 4.331 4.460 0.001 0.000 0.300 179 C C 1.667 176.289 174.990 -0.615 0.000 1.399 179 C CA 0.787 59.502 59.018 -0.505 0.000 2.051 179 C CB -3.370 24.030 27.740 -0.566 0.000 1.318 179 C HN 0.911 nan 8.230 nan 0.000 0.696 180 T N -4.217 110.234 114.554 -0.172 0.000 3.054 180 T HA 0.122 4.472 4.350 0.001 0.000 0.255 180 T C 0.213 174.981 174.700 0.113 0.000 1.035 180 T CA 0.106 62.180 62.100 -0.044 0.000 0.941 180 T CB -0.035 68.853 68.868 0.033 0.000 1.026 180 T HN 0.718 nan 8.240 nan 0.000 0.533 181 N N 2.077 120.948 118.700 0.285 0.000 2.441 181 N HA 0.047 4.787 4.740 0.001 0.000 0.251 181 N C 0.383 176.103 175.510 0.349 0.000 1.242 181 N CA -0.309 52.953 53.050 0.353 0.000 0.898 181 N CB 0.555 39.289 38.487 0.411 0.000 1.100 181 N HN 0.068 nan 8.380 nan 0.000 0.443 182 D N 0.140 120.656 120.400 0.193 0.000 2.221 182 D HA -0.141 4.500 4.640 0.001 0.000 0.204 182 D C 1.779 178.154 176.300 0.124 0.000 0.982 182 D CA 1.171 55.254 54.000 0.139 0.000 0.857 182 D CB -0.189 40.661 40.800 0.084 0.000 0.934 182 D HN 0.553 nan 8.370 nan 0.000 0.475 183 S N -0.367 115.385 115.700 0.085 0.000 2.447 183 S HA -0.126 4.345 4.470 0.001 0.000 0.233 183 S C 1.947 176.503 174.600 -0.073 0.000 1.006 183 S CA 0.256 58.439 58.200 -0.029 0.000 0.957 183 S CB -0.814 62.320 63.200 -0.110 0.000 0.773 183 S HN 0.156 nan 8.310 nan 0.000 0.507 184 F N 2.364 122.320 119.950 0.011 0.000 2.250 184 F HA -0.016 4.511 4.527 0.001 0.000 0.301 184 F C 2.604 178.403 175.800 -0.002 0.000 1.077 184 F CA 1.080 59.079 58.000 -0.002 0.000 1.348 184 F CB -0.212 38.791 39.000 0.005 0.000 1.040 184 F HN 0.166 nan 8.300 nan 0.000 0.509 185 K N -0.302 120.196 120.400 0.163 0.000 2.063 185 K HA -0.021 4.299 4.320 0.001 0.000 0.204 185 K C 2.261 178.887 176.600 0.044 0.000 1.039 185 K CA 1.790 58.130 56.287 0.088 0.000 0.957 185 K CB -1.081 31.466 32.500 0.078 0.000 0.764 185 K HN 0.300 nan 8.250 nan 0.000 0.447 186 T N 0.093 114.666 114.554 0.032 0.000 2.867 186 T HA -0.019 4.331 4.350 0.001 0.000 0.268 186 T C 1.620 176.315 174.700 -0.009 0.000 1.057 186 T CA 0.680 62.787 62.100 0.010 0.000 1.136 186 T CB 0.046 68.920 68.868 0.010 0.000 0.874 186 T HN -0.034 nan 8.240 nan 0.000 0.466 187 R N 0.803 121.286 120.500 -0.028 0.000 2.393 187 R HA 0.551 4.892 4.340 0.001 0.000 0.244 187 R C 2.189 178.460 176.300 -0.047 0.000 0.920 187 R CA 0.510 56.581 56.100 -0.048 0.000 1.076 187 R CB -0.744 29.511 30.300 -0.075 0.000 1.119 187 R HN 0.555 nan 8.270 nan 0.000 0.524 188 A N 1.164 123.969 122.820 -0.026 0.000 1.929 188 A HA -0.114 4.207 4.320 0.001 0.000 0.216 188 A C 1.970 179.544 177.584 -0.016 0.000 1.176 188 A CA 1.010 53.037 52.037 -0.017 0.000 0.628 188 A CB -0.117 18.892 19.000 0.014 0.000 0.816 188 A HN 0.260 nan 8.150 nan 0.000 0.444 189 E N -0.320 119.873 120.200 -0.012 0.000 2.077 189 E HA -0.112 4.239 4.350 0.001 0.000 0.193 189 E C 2.180 178.768 176.600 -0.020 0.000 0.989 189 E CA 0.982 57.374 56.400 -0.013 0.000 0.800 189 E CB -0.227 29.467 29.700 -0.010 0.000 0.746 189 E HN 0.599 nan 8.360 nan 0.000 0.452 190 A N 0.981 123.786 122.820 -0.025 0.000 2.119 190 A HA -0.110 4.210 4.320 0.001 0.000 0.217 190 A C 0.966 178.532 177.584 -0.031 0.000 1.153 190 A CA 0.636 52.654 52.037 -0.030 0.000 0.692 190 A CB 0.090 19.069 19.000 -0.034 0.000 0.799 190 A HN 0.076 nan 8.150 nan 0.000 0.458 191 D N -0.039 120.342 120.400 -0.032 0.000 2.456 191 D HA 0.254 4.895 4.640 0.001 0.000 0.219 191 D C -1.757 174.530 176.300 -0.022 0.000 1.126 191 D CA -1.964 52.018 54.000 -0.030 0.000 0.890 191 D CB 1.262 42.028 40.800 -0.056 0.000 1.025 191 D HN 0.147 nan 8.370 nan 0.000 0.511 192 P HA 0.039 nan 4.420 nan 0.000 0.245 192 P C 0.625 177.928 177.300 0.004 0.000 1.206 192 P CA 0.083 63.176 63.100 -0.012 0.000 0.781 192 P CB 0.343 32.029 31.700 -0.025 0.000 0.994 197 G N 0.148 108.951 108.800 0.006 0.000 2.572 197 G HA2 0.098 4.058 3.960 0.001 0.000 0.216 197 G HA3 0.098 4.058 3.960 0.001 0.000 0.216 197 G C 1.310 176.211 174.900 0.002 0.000 1.133 197 G CA 0.830 45.931 45.100 0.002 0.000 0.791 197 G HN 0.481 nan 8.290 nan 0.000 0.538 198 G N 1.358 110.156 108.800 -0.004 0.000 2.491 198 G HA2 -0.275 3.686 3.960 0.001 0.000 0.218 198 G HA3 -0.275 3.686 3.960 0.001 0.000 0.218 198 G C 1.711 176.598 174.900 -0.021 0.000 1.180 198 G CA 0.872 45.968 45.100 -0.007 0.000 0.774 198 G HN 0.422 nan 8.290 nan 0.000 0.562 199 I N 0.547 121.073 120.570 -0.073 0.000 2.361 199 I HA -0.146 4.024 4.170 0.001 0.000 0.251 199 I C 2.266 178.375 176.117 -0.013 0.000 1.133 199 I CA 0.908 62.108 61.300 -0.167 0.000 1.413 199 I CB -0.100 37.708 38.000 -0.321 0.000 1.073 199 I HN 0.090 nan 8.210 nan 0.000 0.424 200 N N 1.062 119.772 118.700 0.017 0.000 2.244 200 N HA -0.227 4.513 4.740 0.001 0.000 0.183 200 N C 1.787 177.365 175.510 0.113 0.000 1.016 200 N CA 1.013 54.107 53.050 0.074 0.000 0.866 200 N CB -0.202 38.297 38.487 0.018 0.000 0.980 200 N HN 0.260 nan 8.380 nan 0.000 0.430 201 K N 1.304 121.756 120.400 0.085 0.000 2.097 201 K HA 0.077 4.398 4.320 0.001 0.000 0.205 201 K C 1.992 178.685 176.600 0.155 0.000 1.050 201 K CA 0.920 57.265 56.287 0.096 0.000 0.938 201 K CB -0.214 32.326 32.500 0.067 0.000 0.718 201 K HN 0.081 nan 8.250 nan 0.000 0.442 202 M N -0.354 119.362 119.600 0.194 0.000 2.117 202 M HA -0.140 4.341 4.480 0.001 0.000 0.262 202 M C 2.139 178.720 176.300 0.469 0.000 1.065 202 M CA 1.852 57.343 55.300 0.318 0.000 1.114 202 M CB -0.306 32.477 32.600 0.305 0.000 1.361 202 M HN 0.283 nan 8.290 nan 0.000 0.408 203 A N 0.141 123.278 122.820 0.528 0.000 1.898 203 A HA -0.037 4.284 4.320 0.001 0.000 0.216 203 A C 2.347 180.059 177.584 0.213 0.000 1.181 203 A CA 1.802 54.090 52.037 0.418 0.000 0.620 203 A CB -1.013 18.225 19.000 0.397 0.000 0.819 203 A HN 0.491 nan 8.150 nan 0.000 0.442 204 A N -0.136 122.785 122.820 0.169 0.000 1.883 204 A HA -0.203 4.118 4.320 0.001 0.000 0.217 204 A C 2.269 179.916 177.584 0.105 0.000 1.186 204 A CA 1.719 53.814 52.037 0.097 0.000 0.624 204 A CB -0.485 18.563 19.000 0.079 0.000 0.822 204 A HN 0.551 nan 8.150 nan 0.000 0.444 205 R N -2.462 118.131 120.500 0.154 0.000 2.075 205 R HA -0.115 4.225 4.340 0.001 0.000 0.232 205 R C 2.207 178.633 176.300 0.210 0.000 1.126 205 R CA 1.598 57.794 56.100 0.160 0.000 0.963 205 R CB -0.476 29.929 30.300 0.175 0.000 0.858 205 R HN 0.662 nan 8.270 nan 0.000 0.435 206 Y N 1.475 121.830 120.300 0.093 0.000 2.133 206 Y HA -0.130 4.420 4.550 0.001 0.000 0.287 206 Y C 1.896 177.795 175.900 -0.002 0.000 1.134 206 Y CA 1.324 59.446 58.100 0.037 0.000 1.133 206 Y CB -0.400 38.026 38.460 -0.057 0.000 0.987 206 Y HN -0.073 nan 8.280 nan 0.000 0.502 207 L N 0.086 121.252 121.223 -0.094 0.000 2.056 207 L HA -0.224 4.117 4.340 0.001 0.000 0.207 207 L C 1.126 177.931 176.870 -0.108 0.000 1.078 207 L CA 1.507 56.204 54.840 -0.238 0.000 0.749 207 L CB -0.776 41.160 42.059 -0.205 0.000 0.901 207 L HN 0.310 nan 8.230 nan 0.000 0.433 208 N N 0.067 118.744 118.700 -0.037 0.000 2.714 208 N HA -0.223 4.518 4.740 0.001 0.000 0.252 208 N C 0.633 176.128 175.510 -0.024 0.000 1.014 208 N CA 0.998 54.039 53.050 -0.015 0.000 0.735 208 N CB -1.036 37.447 38.487 -0.007 0.000 0.924 208 N HN 0.616 nan 8.380 nan 0.000 0.540 209 G N -2.567 106.213 108.800 -0.035 0.000 2.234 209 G HA2 -0.061 3.900 3.960 0.001 0.000 0.235 209 G HA3 -0.061 3.900 3.960 0.001 0.000 0.235 209 G C 0.439 175.311 174.900 -0.046 0.000 0.997 209 G CA 0.693 45.772 45.100 -0.034 0.000 0.623 209 G HN 1.409 nan 8.290 nan 0.000 0.514 210 A N 0.324 123.108 122.820 -0.060 0.000 2.406 210 A HA 0.482 4.802 4.320 0.001 0.000 0.243 210 A C 0.506 178.014 177.584 -0.128 0.000 1.082 210 A CA 0.660 52.659 52.037 -0.064 0.000 0.786 210 A CB 0.189 19.172 19.000 -0.030 0.000 1.029 210 A HN 0.514 nan 8.150 nan 0.000 0.495 211 D N 1.208 121.551 120.400 -0.095 0.000 2.472 211 D HA 0.218 4.859 4.640 0.001 0.000 0.248 211 D C 1.189 177.362 176.300 -0.211 0.000 1.174 211 D CA 0.901 54.823 54.000 -0.130 0.000 0.883 211 D CB 0.888 41.630 40.800 -0.097 0.000 1.149 211 D HN 0.513 nan 8.370 nan 0.000 0.488 212 A N 4.667 127.358 122.820 -0.215 0.000 2.172 212 A HA -0.119 4.201 4.320 0.001 0.000 0.216 212 A C 1.687 179.111 177.584 -0.267 0.000 1.154 212 A CA 0.926 52.824 52.037 -0.232 0.000 0.701 212 A CB -0.045 18.862 19.000 -0.155 0.000 0.789 212 A HN 0.611 nan 8.150 nan 0.000 0.465 213 K N -0.447 119.740 120.400 -0.355 0.000 2.374 213 K HA 0.043 4.364 4.320 0.001 0.000 0.196 213 K C 0.237 176.689 176.600 -0.246 0.000 1.023 213 K CA -0.335 55.623 56.287 -0.548 0.000 1.103 213 K CB 0.088 32.047 32.500 -0.902 0.000 0.848 213 K HN 0.539 nan 8.250 nan 0.000 0.528 214 H N 3.308 122.215 119.070 -0.272 0.000 3.125 214 H HA -0.016 4.541 4.556 0.001 0.000 0.310 214 H C -1.688 173.576 175.328 -0.105 0.000 0.980 214 H CA -1.150 54.777 56.048 -0.201 0.000 1.422 214 H CB 1.093 30.706 29.762 -0.249 0.000 1.432 214 H HN -0.002 nan 8.280 nan 0.000 0.577 215 P HA -0.162 nan 4.420 nan 0.000 0.221 215 P C 0.827 178.380 177.300 0.421 0.000 1.145 215 P CA 1.449 64.659 63.100 0.183 0.000 0.795 215 P CB -0.088 31.637 31.700 0.042 0.000 0.775 216 Y N -1.072 119.522 120.300 0.491 0.000 2.523 216 Y HA 0.236 4.787 4.550 0.001 0.000 0.279 216 Y C 2.508 178.539 175.900 0.218 0.000 1.139 216 Y CA -0.021 58.274 58.100 0.324 0.000 1.296 216 Y CB -0.042 38.623 38.460 0.342 0.000 1.045 216 Y HN -0.018 nan 8.280 nan 0.000 0.538 217 A N -0.641 122.221 122.820 0.070 0.000 1.956 217 A HA 0.091 4.412 4.320 0.001 0.000 0.212 217 A C 1.046 178.556 177.584 -0.124 0.000 1.188 217 A CA 0.491 52.338 52.037 -0.316 0.000 0.675 217 A CB -0.002 18.404 19.000 -0.990 0.000 0.845 217 A HN 0.095 nan 8.150 nan 0.000 0.455 218 S N 0.480 116.190 115.700 0.017 0.000 2.216 218 S HA 0.380 4.850 4.470 0.001 0.000 0.156 218 S C -2.529 172.185 174.600 0.190 0.000 1.665 218 S CA -0.767 57.500 58.200 0.112 0.000 1.262 218 S CB 1.281 64.644 63.200 0.272 0.000 1.207 218 S HN 0.168 nan 8.310 nan 0.000 0.427 219 P HA 0.020 nan 4.420 nan 0.000 0.234 219 P C 0.913 178.226 177.300 0.023 0.000 1.167 219 P CA 0.602 63.764 63.100 0.103 0.000 0.763 219 P CB 0.064 31.810 31.700 0.077 0.000 0.835 220 N N -0.938 117.721 118.700 -0.068 0.000 2.443 220 N HA -0.074 4.666 4.740 0.001 0.000 0.184 220 N C 0.739 175.990 175.510 -0.432 0.000 1.037 220 N CA 0.934 53.827 53.050 -0.261 0.000 0.896 220 N CB -0.694 37.578 38.487 -0.359 0.000 0.959 220 N HN 0.273 nan 8.380 nan 0.000 0.442 221 F N -0.051 119.911 119.950 0.019 0.000 2.727 221 F HA 0.398 4.926 4.527 0.001 0.000 0.302 221 F C 1.156 176.959 175.800 0.005 0.000 1.097 221 F CA -0.520 57.483 58.000 0.005 0.000 1.330 221 F CB -0.051 38.940 39.000 -0.015 0.000 1.084 221 F HN -0.142 nan 8.300 nan 0.000 0.578 222 A N 0.680 123.579 122.820 0.131 0.000 2.302 222 A HA 0.180 4.501 4.320 0.001 0.000 0.285 222 A C 0.245 177.872 177.584 0.073 0.000 1.105 222 A CA -0.579 51.526 52.037 0.113 0.000 0.816 222 A CB 0.107 19.192 19.000 0.141 0.000 1.067 222 A HN 0.361 nan 8.150 nan 0.000 0.489 223 N N 1.731 120.472 118.700 0.069 0.000 2.420 223 N HA 0.173 4.913 4.740 0.001 0.000 0.262 223 N C -0.066 175.477 175.510 0.055 0.000 1.144 223 N CA -0.258 52.823 53.050 0.052 0.000 0.952 223 N CB 0.251 38.766 38.487 0.046 0.000 1.081 223 N HN 0.596 nan 8.380 nan 0.000 0.480 224 L N 2.526 123.772 121.223 0.038 0.000 2.667 224 L HA 0.196 4.536 4.340 0.001 0.000 0.232 224 L C 0.854 177.740 176.870 0.027 0.000 1.138 224 L CA -0.148 54.710 54.840 0.031 0.000 0.921 224 L CB -0.181 41.890 42.059 0.020 0.000 1.180 224 L HN 0.471 nan 8.230 nan 0.000 0.487 225 K N 1.108 121.525 120.400 0.029 0.000 2.491 225 K HA 0.151 4.471 4.320 0.001 0.000 0.279 225 K C 1.184 177.800 176.600 0.027 0.000 1.026 225 K CA 1.066 57.369 56.287 0.026 0.000 1.070 225 K CB 0.329 32.845 32.500 0.026 0.000 0.887 225 K HN 0.286 nan 8.250 nan 0.000 0.481 226 G N 2.570 111.384 108.800 0.024 0.000 2.194 226 G HA2 -0.237 3.723 3.960 0.001 0.000 0.236 226 G HA3 -0.237 3.723 3.960 0.001 0.000 0.236 226 G C 0.182 175.095 174.900 0.021 0.000 0.987 226 G CA -0.338 44.777 45.100 0.025 0.000 0.635 226 G HN 0.459 nan 8.290 nan 0.000 0.520 227 L N 2.310 123.543 121.223 0.016 0.000 2.467 227 L HA 0.299 4.639 4.340 0.001 0.000 0.270 227 L C -0.833 176.046 176.870 0.015 0.000 1.205 227 L CA -1.120 53.724 54.840 0.007 0.000 0.828 227 L CB 0.079 42.137 42.059 -0.001 0.000 1.101 227 L HN 0.114 nan 8.230 nan 0.000 0.479 228 P HA 0.271 nan 4.420 nan 0.000 0.277 228 P C -2.662 174.664 177.300 0.043 0.000 1.271 228 P CA -1.800 61.315 63.100 0.024 0.000 0.795 228 P CB -0.374 31.338 31.700 0.019 0.000 1.101 229 P HA 0.086 nan 4.420 nan 0.000 0.265 229 P C -0.689 176.747 177.300 0.227 0.000 1.187 229 P CA 0.676 63.856 63.100 0.134 0.000 0.766 229 P CB 0.110 31.870 31.700 0.101 0.000 0.820 230 L N 3.661 125.007 121.223 0.205 0.000 2.386 230 L HA 0.465 4.805 4.340 0.001 0.000 0.271 230 L C -0.494 176.253 176.870 -0.204 0.000 0.993 230 L CA -0.306 54.559 54.840 0.042 0.000 0.819 230 L CB 1.643 43.697 42.059 -0.010 0.000 1.294 230 L HN 0.301 nan 8.230 nan 0.000 0.414 231 L N 4.898 125.775 121.223 -0.575 0.000 2.305 231 L HA 0.593 4.934 4.340 0.001 0.000 0.284 231 L C -1.040 175.601 176.870 -0.381 0.000 1.013 231 L CA -0.448 53.922 54.840 -0.784 0.000 0.819 231 L CB 1.312 42.501 42.059 -1.451 0.000 1.227 231 L HN 0.555 nan 8.230 nan 0.000 0.417 232 I N 4.230 124.697 120.570 -0.173 0.000 2.354 232 I HA 0.267 4.438 4.170 0.001 0.000 0.286 232 I C -0.707 175.510 176.117 0.167 0.000 1.007 232 I CA -0.658 60.623 61.300 -0.032 0.000 1.167 232 I CB 1.126 39.132 38.000 0.011 0.000 1.320 232 I HN 0.477 nan 8.210 nan 0.000 0.458 233 H N 5.060 124.152 119.070 0.037 0.000 2.489 233 H HA 0.694 5.251 4.556 0.001 0.000 0.322 233 H C -0.681 174.813 175.328 0.276 0.000 1.091 233 H CA -0.590 55.569 56.048 0.185 0.000 1.291 233 H CB 1.998 31.792 29.762 0.053 0.000 1.436 233 H HN 0.299 nan 8.280 nan 0.000 0.480 234 V N 2.407 122.638 119.914 0.528 0.000 3.120 234 V HA 0.644 4.765 4.120 0.001 0.000 0.303 234 V C -0.210 176.071 176.094 0.310 0.000 1.238 234 V CA -0.530 62.026 62.300 0.428 0.000 1.008 234 V CB 2.467 34.436 31.823 0.243 0.000 1.064 234 V HN 0.911 nan 8.190 nan 0.000 0.434 235 G N 2.532 111.456 108.800 0.208 0.000 2.400 235 G HA2 0.452 4.412 3.960 0.001 0.000 0.301 235 G HA3 0.452 4.412 3.960 0.001 0.000 0.301 235 G C 0.336 175.222 174.900 -0.024 0.000 1.154 235 G CA -0.268 44.784 45.100 -0.080 0.000 0.852 235 G HN 0.923 nan 8.290 nan 0.000 0.511 236 R N 0.500 120.956 120.500 -0.074 0.000 2.096 236 R HA -0.070 4.270 4.340 0.001 0.000 0.235 236 R C 0.498 176.771 176.300 -0.044 0.000 1.127 236 R CA 1.355 57.426 56.100 -0.048 0.000 0.968 236 R CB 0.028 30.288 30.300 -0.066 0.000 0.861 236 R HN 0.442 nan 8.270 nan 0.000 0.440 237 D N 1.363 121.731 120.400 -0.052 0.000 3.168 237 D HA 0.087 4.727 4.640 0.001 0.000 0.255 237 D C -0.714 175.573 176.300 -0.023 0.000 1.314 237 D CA 0.113 54.088 54.000 -0.042 0.000 0.900 237 D CB -0.045 40.726 40.800 -0.048 0.000 1.072 237 D HN 0.518 nan 8.370 nan 0.000 0.487 238 E N -2.206 117.977 120.200 -0.029 0.000 2.356 238 E HA 0.324 4.674 4.350 0.001 0.000 0.275 238 E C 0.220 176.733 176.600 -0.144 0.000 0.904 238 E CA -0.893 55.479 56.400 -0.046 0.000 0.757 238 E CB 1.577 31.308 29.700 0.053 0.000 1.232 238 E HN -0.243 nan 8.360 nan 0.000 0.442 239 V N 1.808 121.575 119.914 -0.246 0.000 2.720 239 V HA -0.148 3.973 4.120 0.001 0.000 0.256 239 V C 1.500 177.147 176.094 -0.745 0.000 1.082 239 V CA 1.439 63.455 62.300 -0.473 0.000 1.101 239 V CB -0.387 31.170 31.823 -0.443 0.000 0.693 239 V HN 0.668 nan 8.190 nan 0.000 0.479 240 L N -0.701 120.245 121.223 -0.461 0.000 2.627 240 L HA 0.082 4.422 4.340 0.001 0.000 0.232 240 L C 1.943 178.756 176.870 -0.096 0.000 1.150 240 L CA 0.136 54.800 54.840 -0.293 0.000 0.917 240 L CB -0.163 41.828 42.059 -0.113 0.000 1.104 240 L HN 0.343 nan 8.230 nan 0.000 0.445 241 L N 0.068 121.231 121.223 -0.100 0.000 1.990 241 L HA -0.300 4.041 4.340 0.001 0.000 0.213 241 L C 1.945 178.819 176.870 0.007 0.000 1.072 241 L CA 1.810 56.640 54.840 -0.017 0.000 0.755 241 L CB -0.096 41.945 42.059 -0.029 0.000 0.889 241 L HN 0.408 nan 8.230 nan 0.000 0.432 242 D N -0.276 120.118 120.400 -0.009 0.000 2.178 242 D HA -0.182 4.459 4.640 0.001 0.000 0.201 242 D C 1.695 178.031 176.300 0.060 0.000 0.980 242 D CA 1.168 55.188 54.000 0.034 0.000 0.842 242 D CB -0.269 40.566 40.800 0.059 0.000 0.948 242 D HN 0.392 nan 8.370 nan 0.000 0.472 243 D N -0.090 120.361 120.400 0.086 0.000 2.126 243 D HA -0.125 4.515 4.640 0.001 0.000 0.190 243 D C 2.076 178.423 176.300 0.077 0.000 1.001 243 D CA 1.358 55.428 54.000 0.117 0.000 0.841 243 D CB -0.165 40.752 40.800 0.196 0.000 0.949 243 D HN 0.002 nan 8.370 nan 0.000 0.446 244 S N -0.538 115.209 115.700 0.079 0.000 2.368 244 S HA -0.051 4.420 4.470 0.001 0.000 0.224 244 S C 2.106 176.737 174.600 0.050 0.000 1.029 244 S CA 0.412 58.655 58.200 0.071 0.000 0.988 244 S CB -0.146 63.113 63.200 0.100 0.000 0.838 244 S HN 0.245 nan 8.310 nan 0.000 0.462 245 I N 1.389 121.987 120.570 0.045 0.000 2.179 245 I HA -0.234 3.937 4.170 0.001 0.000 0.242 245 I C 2.377 178.504 176.117 0.017 0.000 1.088 245 I CA 1.307 62.627 61.300 0.032 0.000 1.357 245 I CB -0.267 37.751 38.000 0.029 0.000 1.051 245 I HN 0.219 nan 8.210 nan 0.000 0.409 246 K N 0.265 120.670 120.400 0.009 0.000 2.097 246 K HA -0.182 4.139 4.320 0.001 0.000 0.205 246 K C 2.072 178.652 176.600 -0.033 0.000 1.050 246 K CA 1.071 57.347 56.287 -0.019 0.000 0.938 246 K CB -0.299 32.178 32.500 -0.039 0.000 0.718 246 K HN 0.112 nan 8.250 nan 0.000 0.442 247 L N 2.127 123.337 121.223 -0.021 0.000 2.013 247 L HA -0.262 4.078 4.340 0.001 0.000 0.212 247 L C 1.824 178.689 176.870 -0.009 0.000 1.073 247 L CA 2.092 56.920 54.840 -0.020 0.000 0.753 247 L CB -0.623 41.437 42.059 0.001 0.000 0.890 247 L HN 0.169 nan 8.230 nan 0.000 0.432 248 D N -0.938 119.464 120.400 0.004 0.000 2.117 248 D HA -0.176 4.465 4.640 0.001 0.000 0.197 248 D C 2.102 178.406 176.300 0.005 0.000 0.987 248 D CA 1.397 55.403 54.000 0.009 0.000 0.829 248 D CB -0.054 40.758 40.800 0.020 0.000 0.961 248 D HN 0.488 nan 8.370 nan 0.000 0.460 249 A N 0.268 123.089 122.820 0.000 0.000 1.865 249 A HA -0.204 4.117 4.320 0.001 0.000 0.217 249 A C 2.167 179.747 177.584 -0.006 0.000 1.191 249 A CA 2.099 54.135 52.037 -0.002 0.000 0.623 249 A CB -0.767 18.229 19.000 -0.006 0.000 0.826 249 A HN 0.173 nan 8.150 nan 0.000 0.444 250 K N -0.075 120.314 120.400 -0.019 0.000 2.020 250 K HA -0.089 4.231 4.320 0.001 0.000 0.212 250 K C 2.103 178.699 176.600 -0.006 0.000 1.050 250 K CA 1.796 58.071 56.287 -0.021 0.000 0.929 250 K CB -0.718 31.755 32.500 -0.045 0.000 0.714 250 K HN 0.382 nan 8.250 nan 0.000 0.443 251 A N 1.337 124.155 122.820 -0.003 0.000 1.869 251 A HA -0.267 4.053 4.320 0.001 0.000 0.218 251 A C 1.929 179.519 177.584 0.012 0.000 1.203 251 A CA 2.341 54.382 52.037 0.006 0.000 0.638 251 A CB -0.637 18.367 19.000 0.006 0.000 0.831 251 A HN 0.262 nan 8.150 nan 0.000 0.450 252 K N -0.168 120.239 120.400 0.012 0.000 2.044 252 K HA -0.146 4.174 4.320 0.001 0.000 0.210 252 K C 2.253 178.861 176.600 0.014 0.000 1.049 252 K CA 1.527 57.823 56.287 0.016 0.000 0.927 252 K CB -1.079 31.431 32.500 0.016 0.000 0.713 252 K HN 0.505 nan 8.250 nan 0.000 0.443 253 A N 1.869 124.695 122.820 0.011 0.000 1.933 253 A HA -0.163 4.157 4.320 0.001 0.000 0.218 253 A C 1.391 178.983 177.584 0.013 0.000 1.175 253 A CA 1.832 53.875 52.037 0.011 0.000 0.628 253 A CB -0.322 18.683 19.000 0.008 0.000 0.814 253 A HN 0.196 nan 8.150 nan 0.000 0.444 254 D N -1.505 118.903 120.400 0.013 0.000 2.328 254 D HA 0.305 4.946 4.640 0.001 0.000 0.226 254 D C 1.311 177.621 176.300 0.018 0.000 1.066 254 D CA 1.087 55.097 54.000 0.016 0.000 0.861 254 D CB 0.095 40.905 40.800 0.017 0.000 0.912 254 D HN 0.588 nan 8.370 nan 0.000 0.521 255 G N -0.258 108.553 108.800 0.018 0.000 2.175 255 G HA2 -0.267 3.693 3.960 0.001 0.000 0.244 255 G HA3 -0.267 3.693 3.960 0.001 0.000 0.244 255 G C 0.342 175.256 174.900 0.023 0.000 0.982 255 G CA 0.180 45.292 45.100 0.020 0.000 0.641 255 G HN 0.269 nan 8.290 nan 0.000 0.527 256 V N 0.594 120.521 119.914 0.023 0.000 2.546 256 V HA 0.488 4.608 4.120 0.001 0.000 0.284 256 V C 0.790 176.905 176.094 0.034 0.000 1.050 256 V CA -0.740 61.576 62.300 0.027 0.000 0.981 256 V CB 1.503 33.340 31.823 0.023 0.000 0.990 256 V HN 0.238 nan 8.190 nan 0.000 0.474 257 K N 2.899 123.326 120.400 0.044 0.000 2.402 257 K HA 0.335 4.656 4.320 0.001 0.000 0.285 257 K C 0.038 176.681 176.600 0.071 0.000 1.054 257 K CA 0.576 56.899 56.287 0.060 0.000 1.001 257 K CB 0.625 33.168 32.500 0.071 0.000 0.946 257 K HN 0.786 nan 8.250 nan 0.000 0.473 258 S N 2.117 117.852 115.700 0.058 0.000 2.538 258 S HA 0.560 5.030 4.470 0.001 0.000 0.288 258 S C -1.108 173.513 174.600 0.034 0.000 1.108 258 S CA -0.706 57.517 58.200 0.039 0.000 0.971 258 S CB 1.051 64.264 63.200 0.021 0.000 1.041 258 S HN 0.459 nan 8.310 nan 0.000 0.483 259 T N 5.086 119.637 114.554 -0.005 0.000 2.833 259 T HA 0.386 4.736 4.350 0.001 0.000 0.297 259 T C -0.839 173.858 174.700 -0.006 0.000 1.015 259 T CA -0.421 61.677 62.100 -0.003 0.000 0.963 259 T CB 0.707 69.562 68.868 -0.023 0.000 0.955 259 T HN 0.595 nan 8.240 nan 0.000 0.449 260 L N 3.827 125.076 121.223 0.043 0.000 2.264 260 L HA 0.490 4.830 4.340 0.001 0.000 0.289 260 L C -0.272 176.679 176.870 0.136 0.000 1.044 260 L CA -0.420 54.470 54.840 0.082 0.000 0.807 260 L CB 0.854 42.953 42.059 0.067 0.000 1.192 260 L HN 0.663 nan 8.230 nan 0.000 0.425 261 E N 6.275 126.624 120.200 0.248 0.000 2.145 261 E HA 0.375 4.726 4.350 0.001 0.000 0.262 261 E C -0.910 175.915 176.600 0.375 0.000 0.883 261 E CA -0.407 56.184 56.400 0.318 0.000 0.748 261 E CB 2.200 32.212 29.700 0.519 0.000 1.140 261 E HN 0.527 nan 8.360 nan 0.000 0.417 262 I N 3.020 123.713 120.570 0.205 0.000 2.297 262 I HA 0.211 4.381 4.170 0.001 0.000 0.291 262 I C -0.603 175.569 176.117 0.093 0.000 1.033 262 I CA -0.632 60.764 61.300 0.159 0.000 1.253 262 I CB 0.464 38.501 38.000 0.062 0.000 1.396 262 I HN 0.383 nan 8.210 nan 0.000 0.476 263 W N 5.579 126.728 121.300 -0.252 0.000 2.332 263 W HA 0.239 4.899 4.660 0.001 0.000 0.306 263 W C 0.324 176.613 176.519 -0.383 0.000 1.149 263 W CA -0.438 56.665 57.345 -0.403 0.000 1.271 263 W CB 0.222 29.205 29.460 -0.795 0.000 1.243 263 W HN 0.383 nan 8.180 nan 0.000 0.459 264 D N 4.134 124.432 120.400 -0.170 0.000 2.583 264 D HA -0.101 4.539 4.640 0.001 0.000 0.232 264 D C 0.768 176.972 176.300 -0.160 0.000 1.128 264 D CA 1.334 55.244 54.000 -0.150 0.000 0.859 264 D CB 0.495 41.205 40.800 -0.150 0.000 1.169 264 D HN 0.510 nan 8.370 nan 0.000 0.481 265 D N -0.256 120.062 120.400 -0.136 0.000 2.946 265 D HA -0.181 4.459 4.640 0.001 0.000 0.202 265 D C 0.247 176.451 176.300 -0.161 0.000 1.068 265 D CA 0.770 54.695 54.000 -0.125 0.000 1.011 265 D CB -0.422 40.316 40.800 -0.104 0.000 1.105 265 D HN 0.344 nan 8.370 nan 0.000 0.425 266 M N 0.607 120.049 119.600 -0.265 0.000 2.288 266 M HA 0.478 4.958 4.480 0.001 0.000 0.334 266 M C 0.999 177.203 176.300 -0.159 0.000 1.150 266 M CA -0.490 54.579 55.300 -0.384 0.000 1.118 266 M CB 1.126 33.050 32.600 -1.125 0.000 1.501 266 M HN 0.098 nan 8.290 nan 0.000 0.462 267 I N -1.671 118.912 120.570 0.021 0.000 3.100 267 I HA 0.455 4.626 4.170 0.001 0.000 0.312 267 I C 0.086 176.430 176.117 0.378 0.000 1.063 267 I CA -1.162 60.232 61.300 0.156 0.000 1.031 267 I CB 0.869 38.942 38.000 0.123 0.000 1.243 267 I HN 0.526 nan 8.210 nan 0.000 0.483 268 H N 2.316 121.526 119.070 0.232 0.000 3.192 268 H HA 0.073 4.629 4.556 0.001 0.000 0.295 268 H C 0.261 175.796 175.328 0.345 0.000 0.943 268 H CA 0.927 57.126 56.048 0.253 0.000 1.416 268 H CB -0.020 29.826 29.762 0.140 0.000 1.434 268 H HN 0.562 nan 8.280 nan 0.000 0.565 269 V N 5.310 125.218 119.914 -0.009 0.000 5.691 269 V HA -0.320 3.800 4.120 0.001 0.000 0.288 269 V C 1.505 177.730 176.094 0.219 0.000 0.615 269 V CA 1.494 63.749 62.300 -0.075 0.000 0.619 269 V CB -2.353 29.287 31.823 -0.306 0.000 0.296 269 V HN 1.033 nan 8.190 nan 0.000 0.834 270 W N 0.133 121.595 121.300 0.269 0.000 2.387 270 W HA -0.121 4.539 4.660 0.000 0.000 0.272 270 W C 1.619 178.268 176.519 0.217 0.000 1.224 270 W CA 1.271 58.787 57.345 0.284 0.000 1.210 270 W CB -0.770 28.743 29.460 0.088 0.000 1.125 270 W HN 0.556 nan 8.180 nan 0.000 0.572 271 H N 1.571 120.272 119.070 -0.616 0.000 2.426 271 H HA -0.127 4.430 4.556 0.001 0.000 0.298 271 H C 2.328 177.588 175.328 -0.114 0.000 1.107 271 H CA 2.208 57.986 56.048 -0.450 0.000 1.298 271 H CB -1.213 28.231 29.762 -0.529 0.000 1.377 271 H HN 0.365 nan 8.280 nan 0.000 0.519 272 A N 0.116 122.911 122.820 -0.042 0.000 2.121 272 A HA -0.052 4.269 4.320 0.001 0.000 0.218 272 A C 1.074 178.496 177.584 -0.269 0.000 1.154 272 A CA 0.818 52.726 52.037 -0.216 0.000 0.679 272 A CB -0.624 18.061 19.000 -0.525 0.000 0.795 272 A HN 0.372 nan 8.150 nan 0.000 0.458 273 F N -0.325 119.690 119.950 0.109 0.000 2.668 273 F HA 0.151 4.678 4.527 0.000 0.000 0.297 273 F C 1.683 177.400 175.800 -0.138 0.000 1.124 273 F CA 0.104 58.135 58.000 0.051 0.000 1.353 273 F CB -0.517 38.561 39.000 0.131 0.000 0.992 273 F HN 0.543 nan 8.300 nan 0.000 0.524 274 H N -0.334 118.748 119.070 0.020 0.000 2.437 274 H HA -0.159 4.398 4.556 0.002 0.000 0.296 274 H C -1.202 174.059 175.328 -0.111 0.000 1.121 274 H CA 1.527 57.545 56.048 -0.050 0.000 1.255 274 H CB -2.195 27.513 29.762 -0.090 0.000 1.366 274 H HN 0.121 nan 8.280 nan 0.000 0.512 275 P HA -0.152 nan 4.420 nan 0.000 0.220 275 P C 1.525 178.693 177.300 -0.220 0.000 1.148 275 P CA 2.013 64.841 63.100 -0.453 0.000 0.803 275 P CB 0.034 31.237 31.700 -0.828 0.000 0.782 276 M N -4.080 115.434 119.600 -0.143 0.000 2.279 276 M HA 0.293 4.774 4.480 0.001 0.000 0.299 276 M C -0.147 176.164 176.300 0.018 0.000 0.970 276 M CA 0.264 55.540 55.300 -0.041 0.000 1.065 276 M CB 0.139 32.734 32.600 -0.008 0.000 1.669 276 M HN -0.166 nan 8.290 nan 0.000 0.582 277 L N 3.811 125.068 121.223 0.056 0.000 2.318 277 L HA 0.536 4.877 4.340 0.001 0.000 0.277 277 L C -2.137 174.804 176.870 0.118 0.000 1.008 277 L CA -1.440 53.462 54.840 0.103 0.000 0.846 277 L CB 1.798 43.962 42.059 0.175 0.000 1.220 277 L HN -0.209 nan 8.230 nan 0.000 0.423 278 P HA -0.120 nan 4.420 nan 0.000 0.218 278 P C 0.736 178.134 177.300 0.164 0.000 1.148 278 P CA 1.115 64.279 63.100 0.107 0.000 0.822 278 P CB 0.457 32.207 31.700 0.084 0.000 0.784 279 E N -0.700 119.629 120.200 0.215 0.000 2.153 279 E HA -0.082 4.269 4.350 0.001 0.000 0.194 279 E C 2.233 179.027 176.600 0.322 0.000 0.988 279 E CA 1.414 58.029 56.400 0.358 0.000 0.811 279 E CB -1.184 28.720 29.700 0.340 0.000 0.746 279 E HN 0.242 nan 8.360 nan 0.000 0.466 280 G N 0.921 109.870 108.800 0.249 0.000 2.394 280 G HA2 -0.256 3.705 3.960 0.001 0.000 0.214 280 G HA3 -0.256 3.705 3.960 0.001 0.000 0.214 280 G C 1.361 176.227 174.900 -0.057 0.000 1.176 280 G CA 0.554 45.654 45.100 -0.000 0.000 0.786 280 G HN 0.137 nan 8.290 nan 0.000 0.533 281 K N 0.152 120.592 120.400 0.067 0.000 2.032 281 K HA -0.120 4.201 4.320 0.001 0.000 0.209 281 K C 2.750 179.370 176.600 0.034 0.000 1.048 281 K CA 1.462 57.776 56.287 0.044 0.000 0.927 281 K CB -0.198 32.346 32.500 0.073 0.000 0.712 281 K HN 0.359 nan 8.250 nan 0.000 0.441 282 Q N 0.051 119.915 119.800 0.107 0.000 2.084 282 Q HA -0.141 4.199 4.340 0.001 0.000 0.202 282 Q C 2.155 178.260 176.000 0.175 0.000 0.978 282 Q CA 1.570 57.500 55.803 0.210 0.000 0.844 282 Q CB -0.174 28.814 28.738 0.415 0.000 0.898 282 Q HN 0.346 nan 8.270 nan 0.000 0.426 283 A N 0.652 123.376 122.820 -0.160 0.000 1.930 283 A HA -0.131 4.189 4.320 0.001 0.000 0.217 283 A C 2.024 179.530 177.584 -0.130 0.000 1.175 283 A CA 0.910 52.650 52.037 -0.495 0.000 0.627 283 A CB -0.511 17.555 19.000 -1.556 0.000 0.815 283 A HN 0.290 nan 8.150 nan 0.000 0.443 284 I N -0.468 120.014 120.570 -0.147 0.000 2.179 284 I HA -0.226 3.945 4.170 0.001 0.000 0.242 284 I C 2.352 178.481 176.117 0.020 0.000 1.088 284 I CA 1.144 62.424 61.300 -0.033 0.000 1.357 284 I CB -0.352 37.583 38.000 -0.109 0.000 1.051 284 I HN 0.148 nan 8.210 nan 0.000 0.409 285 V N 0.943 120.882 119.914 0.042 0.000 2.287 285 V HA -0.318 3.802 4.120 0.001 0.000 0.248 285 V C 2.652 178.821 176.094 0.125 0.000 1.053 285 V CA 2.168 64.515 62.300 0.078 0.000 1.027 285 V CB -0.762 31.117 31.823 0.092 0.000 0.646 285 V HN 0.408 nan 8.190 nan 0.000 0.447 286 R N 0.415 121.030 120.500 0.193 0.000 2.081 286 R HA -0.117 4.223 4.340 0.001 0.000 0.235 286 R C 2.045 178.463 176.300 0.197 0.000 1.131 286 R CA 1.913 58.172 56.100 0.264 0.000 0.960 286 R CB -1.194 29.384 30.300 0.464 0.000 0.856 286 R HN 0.320 nan 8.270 nan 0.000 0.436 287 V N 0.234 120.221 119.914 0.122 0.000 2.282 287 V HA -0.234 3.887 4.120 0.001 0.000 0.249 287 V C 2.253 178.384 176.094 0.062 0.000 1.057 287 V CA 2.289 64.588 62.300 -0.002 0.000 1.032 287 V CB -1.173 30.622 31.823 -0.046 0.000 0.645 287 V HN 0.673 nan 8.190 nan 0.000 0.447 288 G N -0.991 107.848 108.800 0.065 0.000 2.402 288 G HA2 -0.200 3.760 3.960 0.001 0.000 0.216 288 G HA3 -0.200 3.760 3.960 0.001 0.000 0.216 288 G C 1.428 176.370 174.900 0.069 0.000 1.162 288 G CA 0.775 45.912 45.100 0.060 0.000 0.777 288 G HN 0.586 nan 8.290 nan 0.000 0.539 289 E N -0.390 119.871 120.200 0.102 0.000 2.085 289 E HA -0.135 4.215 4.350 0.001 0.000 0.194 289 E C 2.054 178.705 176.600 0.085 0.000 0.994 289 E CA 0.871 57.331 56.400 0.102 0.000 0.801 289 E CB -0.249 29.526 29.700 0.126 0.000 0.743 289 E HN 0.489 nan 8.360 nan 0.000 0.453 290 F N 1.121 121.050 119.950 -0.035 0.000 2.134 290 F HA -0.166 4.362 4.527 0.001 0.000 0.299 290 F C 2.223 177.909 175.800 -0.189 0.000 1.097 290 F CA 1.358 59.310 58.000 -0.079 0.000 1.264 290 F CB -0.032 38.921 39.000 -0.078 0.000 1.001 290 F HN -0.083 nan 8.300 nan 0.000 0.479 291 M N -0.171 119.308 119.600 -0.201 0.000 2.108 291 M HA -0.231 4.250 4.480 0.001 0.000 0.261 291 M C 2.294 178.184 176.300 -0.683 0.000 1.066 291 M CA 1.777 56.686 55.300 -0.651 0.000 1.107 291 M CB -0.438 31.765 32.600 -0.661 0.000 1.356 291 M HN 0.065 nan 8.290 nan 0.000 0.406 292 R N -0.010 120.364 120.500 -0.210 0.000 2.090 292 R HA -0.102 4.238 4.340 0.001 0.000 0.228 292 R C 2.003 178.297 176.300 -0.010 0.000 1.110 292 R CA 1.236 57.373 56.100 0.063 0.000 0.973 292 R CB -0.281 30.099 30.300 0.133 0.000 0.869 292 R HN 0.521 nan 8.270 nan 0.000 0.440 293 E N 0.443 120.565 120.200 -0.130 0.000 2.038 293 E HA -0.215 4.136 4.350 0.001 0.000 0.195 293 E C 2.101 178.583 176.600 -0.197 0.000 1.000 293 E CA 1.024 57.337 56.400 -0.145 0.000 0.803 293 E CB 0.023 29.608 29.700 -0.192 0.000 0.750 293 E HN 0.231 nan 8.360 nan 0.000 0.448 294 Q N -0.436 119.117 119.800 -0.412 0.000 2.224 294 Q HA -0.134 4.207 4.340 0.001 0.000 0.203 294 Q C 1.848 177.776 176.000 -0.120 0.000 0.970 294 Q CA 0.877 56.455 55.803 -0.374 0.000 0.865 294 Q CB -0.161 28.199 28.738 -0.630 0.000 0.922 294 Q HN 0.481 nan 8.270 nan 0.000 0.445 295 W N 0.304 121.563 121.300 -0.069 0.000 2.518 295 W HA 0.155 4.816 4.660 0.001 0.000 0.273 295 W C 2.111 178.641 176.519 0.017 0.000 1.247 295 W CA 0.588 57.939 57.345 0.010 0.000 1.288 295 W CB -0.669 28.822 29.460 0.053 0.000 1.107 295 W HN 0.137 nan 8.180 nan 0.000 0.586 296 A N 0.534 123.464 122.820 0.184 0.000 1.930 296 A HA 0.265 4.586 4.320 0.001 0.000 0.215 296 A C 1.658 179.284 177.584 0.070 0.000 1.176 296 A CA 1.043 53.146 52.037 0.111 0.000 0.632 296 A CB -1.000 18.044 19.000 0.073 0.000 0.819 296 A HN -0.012 nan 8.150 nan 0.000 0.445 297 A N 0.000 122.842 122.820 0.036 0.000 2.254 297 A HA 0.000 4.321 4.320 0.001 0.000 0.244 297 A CA 0.000 52.049 52.037 0.019 0.000 0.836 297 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486