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 3he2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIGITQAEAV LTIELQRPER RNALNSQLVE ELTQAIRKAX XXSARAIVLT DATA SEQUENCE GQGTAFCAGA DLSGDAFAAD YPDRLIELHK AMDASPMPVV GAINGPAIGA DATA SEQUENCE GLQLAMQCDL RVVAPDAFFQ FPTSKYGLAL DNWSIRRLSS LVGHGRARAM DATA SEQUENCE LLSAEKLTAE IALHTGMANR IGTLADAQAW AAEIARLAPL AIQHAKRVLN DATA SEQUENCE DDGAIEEAWP AHKELFDKAW GSQDVIEAQV ARMEKRPPKF QGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 I N -0.389 120.168 120.570 -0.022 0.000 2.769 2 I HA 0.950 5.119 4.170 -0.000 0.000 0.298 2 I C -0.234 175.872 176.117 -0.018 0.000 1.128 2 I CA -0.992 60.293 61.300 -0.026 0.000 1.031 2 I CB 2.369 40.352 38.000 -0.028 0.000 1.235 2 I HN 0.787 nan 8.210 nan 0.000 0.423 3 G N 5.450 114.239 108.800 -0.017 0.000 2.325 3 G HA2 0.677 4.636 3.960 -0.000 0.000 0.298 3 G HA3 0.677 4.636 3.960 -0.000 0.000 0.298 3 G C -0.813 174.082 174.900 -0.008 0.000 1.134 3 G CA -0.582 44.512 45.100 -0.010 0.000 0.876 3 G HN 0.590 nan 8.290 nan 0.000 0.452 4 I N 2.260 122.827 120.570 -0.006 0.000 2.418 4 I HA 0.447 4.617 4.170 -0.000 0.000 0.287 4 I C -0.019 176.097 176.117 -0.001 0.000 1.008 4 I CA -0.564 60.733 61.300 -0.004 0.000 1.104 4 I CB 2.359 40.355 38.000 -0.007 0.000 1.264 4 I HN 0.582 nan 8.210 nan 0.000 0.438 5 T N 1.995 116.549 114.554 0.001 0.000 2.900 5 T HA 0.546 4.896 4.350 -0.000 0.000 0.303 5 T C -0.958 173.744 174.700 0.004 0.000 1.142 5 T CA -0.897 61.205 62.100 0.003 0.000 1.007 5 T CB 2.331 71.202 68.868 0.006 0.000 1.156 5 T HN 0.577 nan 8.240 nan 0.000 0.490 6 Q N 0.473 120.276 119.800 0.004 0.000 2.337 6 Q HA 0.687 5.027 4.340 -0.000 0.000 0.270 6 Q C -1.772 174.231 176.000 0.006 0.000 1.043 6 Q CA -1.010 54.795 55.803 0.004 0.000 0.794 6 Q CB 1.914 30.653 28.738 0.001 0.000 1.281 6 Q HN 1.096 nan 8.270 nan 0.000 0.446 7 A N 2.954 125.779 122.820 0.008 0.000 2.335 7 A HA 0.757 5.077 4.320 -0.000 0.000 0.304 7 A C 0.334 177.924 177.584 0.010 0.000 1.118 7 A CA 0.609 52.652 52.037 0.010 0.000 0.757 7 A CB 0.805 19.814 19.000 0.014 0.000 1.188 7 A HN 1.206 nan 8.150 nan 0.000 0.460 8 E N 0.964 121.170 120.200 0.008 0.000 3.211 8 E HA -0.195 4.154 4.350 -0.000 0.000 0.393 8 E C 1.392 177.995 176.600 0.005 0.000 1.515 8 E CA 2.146 58.551 56.400 0.008 0.000 1.385 8 E CB -1.756 27.951 29.700 0.011 0.000 1.616 8 E HN 2.528 nan 8.360 nan 0.000 0.489 9 A N -0.197 122.625 122.820 0.005 0.000 2.387 9 A HA 0.549 4.869 4.320 -0.000 0.000 0.234 9 A C 0.702 178.284 177.584 -0.004 0.000 1.253 9 A CA 1.074 53.111 52.037 -0.000 0.000 0.894 9 A CB 0.169 19.168 19.000 -0.001 0.000 0.963 9 A HN 1.215 nan 8.150 nan 0.000 0.508 10 V N 1.238 121.152 119.914 -0.000 0.000 2.328 10 V HA 0.313 4.432 4.120 -0.000 0.000 0.278 10 V C -0.517 175.577 176.094 0.000 0.000 1.021 10 V CA -0.540 61.759 62.300 -0.002 0.000 0.838 10 V CB 1.177 33.002 31.823 0.004 0.000 0.999 10 V HN 0.428 nan 8.190 nan 0.000 0.447 11 L N 5.605 126.826 121.223 -0.004 0.000 2.281 11 L HA 0.539 4.879 4.340 -0.000 0.000 0.285 11 L C 0.378 177.249 176.870 0.003 0.000 1.074 11 L CA 0.913 55.752 54.840 -0.001 0.000 0.817 11 L CB 1.356 43.411 42.059 -0.006 0.000 1.168 11 L HN 0.666 nan 8.230 nan 0.000 0.434 12 T N 6.791 121.350 114.554 0.008 0.000 2.771 12 T HA 0.576 4.926 4.350 -0.000 0.000 0.281 12 T C -0.152 174.555 174.700 0.012 0.000 0.982 12 T CA -0.116 61.994 62.100 0.016 0.000 0.978 12 T CB 0.516 69.397 68.868 0.021 0.000 0.930 12 T HN 0.395 nan 8.240 nan 0.000 0.447 13 I N 2.907 123.486 120.570 0.016 0.000 2.406 13 I HA 0.411 4.580 4.170 -0.000 0.000 0.290 13 I C 0.143 176.263 176.117 0.006 0.000 0.999 13 I CA -0.687 60.615 61.300 0.004 0.000 1.124 13 I CB 1.891 39.890 38.000 -0.002 0.000 1.289 13 I HN 0.536 nan 8.210 nan 0.000 0.441 14 E N 6.471 126.666 120.200 -0.010 0.000 2.191 14 E HA 0.418 4.768 4.350 -0.000 0.000 0.263 14 E C -1.443 175.127 176.600 -0.050 0.000 0.881 14 E CA -0.903 55.486 56.400 -0.019 0.000 0.757 14 E CB 1.483 31.179 29.700 -0.008 0.000 1.147 14 E HN 0.390 nan 8.360 nan 0.000 0.414 15 L N 3.920 125.086 121.223 -0.095 0.000 2.410 15 L HA 0.107 4.447 4.340 -0.000 0.000 0.273 15 L C 0.325 177.145 176.870 -0.084 0.000 1.152 15 L CA 0.858 55.628 54.840 -0.116 0.000 0.855 15 L CB 0.717 42.651 42.059 -0.208 0.000 1.129 15 L HN 0.591 nan 8.230 nan 0.000 0.463 16 Q N 4.590 124.354 119.800 -0.061 0.000 2.851 16 Q HA 0.353 4.692 4.340 -0.000 0.000 0.331 16 Q C -0.278 175.699 176.000 -0.039 0.000 0.979 16 Q CA -0.081 55.696 55.803 -0.043 0.000 0.955 16 Q CB 0.690 29.411 28.738 -0.029 0.000 1.298 16 Q HN 0.437 nan 8.270 nan 0.000 0.432 17 R N 1.308 121.780 120.500 -0.046 0.000 2.782 17 R HA 0.175 4.515 4.340 -0.000 0.000 0.293 17 R C -1.979 174.298 176.300 -0.037 0.000 1.333 17 R CA -1.330 54.748 56.100 -0.037 0.000 1.479 17 R CB 0.872 31.149 30.300 -0.038 0.000 1.306 17 R HN 0.241 nan 8.270 nan 0.000 0.654 18 P HA -0.185 nan 4.420 nan 0.000 0.226 18 P C 0.891 178.178 177.300 -0.022 0.000 1.153 18 P CA 1.033 64.116 63.100 -0.029 0.000 0.777 18 P CB 0.354 32.041 31.700 -0.021 0.000 0.794 19 E N 0.859 121.048 120.200 -0.019 0.000 2.077 19 E HA -0.186 4.163 4.350 -0.000 0.000 0.193 19 E C 1.658 178.249 176.600 -0.015 0.000 0.989 19 E CA 1.423 57.814 56.400 -0.014 0.000 0.800 19 E CB -1.129 28.563 29.700 -0.014 0.000 0.746 19 E HN 0.165 nan 8.360 nan 0.000 0.452 20 R N 1.452 121.940 120.500 -0.020 0.000 2.609 20 R HA 0.257 4.597 4.340 -0.000 0.000 0.326 20 R C 0.692 176.978 176.300 -0.024 0.000 1.090 20 R CA 0.279 56.366 56.100 -0.021 0.000 1.072 20 R CB -1.071 29.215 30.300 -0.024 0.000 1.330 20 R HN 0.244 nan 8.270 nan 0.000 0.572 21 R N 1.100 121.585 120.500 -0.026 0.000 3.387 21 R HA -0.215 4.125 4.340 -0.000 0.000 0.254 21 R C -0.446 175.821 176.300 -0.054 0.000 1.006 21 R CA 0.628 56.707 56.100 -0.034 0.000 0.677 21 R CB -1.824 28.462 30.300 -0.023 0.000 1.063 21 R HN 0.738 nan 8.270 nan 0.000 0.453 22 N N -3.202 115.460 118.700 -0.062 0.000 2.708 22 N HA -0.221 4.518 4.740 -0.000 0.000 0.251 22 N C 0.087 175.553 175.510 -0.074 0.000 1.123 22 N CA 1.430 54.425 53.050 -0.091 0.000 0.739 22 N CB -1.107 37.284 38.487 -0.159 0.000 1.113 22 N HN 0.657 nan 8.380 nan 0.000 0.561 23 A N 0.538 123.335 122.820 -0.039 0.000 2.587 23 A HA 0.222 4.542 4.320 -0.000 0.000 0.235 23 A C 0.933 178.517 177.584 -0.000 0.000 1.044 23 A CA 0.184 52.214 52.037 -0.012 0.000 0.754 23 A CB 0.173 19.164 19.000 -0.016 0.000 0.968 23 A HN 0.332 nan 8.150 nan 0.000 0.509 24 L N 2.888 124.140 121.223 0.048 0.000 2.426 24 L HA 0.252 4.592 4.340 -0.000 0.000 0.271 24 L C 0.668 177.575 176.870 0.062 0.000 1.169 24 L CA -0.382 54.526 54.840 0.113 0.000 0.836 24 L CB 0.296 42.517 42.059 0.270 0.000 1.112 24 L HN 1.030 nan 8.230 nan 0.000 0.465 25 N N -0.215 118.547 118.700 0.103 0.000 3.229 25 N HA 0.206 4.946 4.740 -0.000 0.000 0.315 25 N C 0.162 175.815 175.510 0.239 0.000 1.520 25 N CA -0.712 52.374 53.050 0.059 0.000 0.769 25 N CB 1.001 39.480 38.487 -0.014 0.000 1.766 25 N HN 0.273 nan 8.380 nan 0.000 0.618 26 S N -1.071 114.751 115.700 0.202 0.000 2.368 26 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 26 S C 1.411 176.076 174.600 0.108 0.000 1.029 26 S CA 1.305 59.635 58.200 0.216 0.000 0.988 26 S CB -0.401 62.885 63.200 0.143 0.000 0.838 26 S HN 0.616 nan 8.310 nan 0.000 0.462 27 Q N -0.105 119.735 119.800 0.068 0.000 2.046 27 Q HA -0.105 4.234 4.340 -0.000 0.000 0.200 27 Q C 2.192 178.208 176.000 0.028 0.000 0.975 27 Q CA 1.284 57.108 55.803 0.035 0.000 0.836 27 Q CB -0.241 28.509 28.738 0.020 0.000 0.896 27 Q HN 0.439 nan 8.270 nan 0.000 0.428 28 L N 0.243 121.487 121.223 0.035 0.000 2.046 28 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 28 L C 2.145 179.024 176.870 0.014 0.000 1.077 28 L CA 1.482 56.332 54.840 0.016 0.000 0.747 28 L CB -0.729 41.338 42.059 0.013 0.000 0.896 28 L HN 0.077 nan 8.230 nan 0.000 0.432 29 V N 0.181 120.121 119.914 0.044 0.000 2.343 29 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 29 V C 3.011 179.096 176.094 -0.015 0.000 1.051 29 V CA 1.993 64.300 62.300 0.011 0.000 1.036 29 V CB -1.342 30.484 31.823 0.005 0.000 0.654 29 V HN 0.668 nan 8.190 nan 0.000 0.451 30 E N 0.023 120.222 120.200 -0.002 0.000 2.077 30 E HA -0.310 4.039 4.350 -0.000 0.000 0.193 30 E C 1.965 178.554 176.600 -0.017 0.000 0.989 30 E CA 1.633 58.025 56.400 -0.012 0.000 0.800 30 E CB -0.620 29.078 29.700 -0.003 0.000 0.746 30 E HN 0.809 nan 8.360 nan 0.000 0.452 31 E N -0.106 120.086 120.200 -0.013 0.000 2.077 31 E HA -0.057 4.292 4.350 -0.000 0.000 0.193 31 E C 2.355 178.940 176.600 -0.025 0.000 0.989 31 E CA 1.022 57.411 56.400 -0.017 0.000 0.800 31 E CB -0.191 29.501 29.700 -0.015 0.000 0.746 31 E HN 0.494 nan 8.360 nan 0.000 0.452 32 L N 0.686 121.890 121.223 -0.032 0.000 2.017 32 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 32 L C 2.606 179.448 176.870 -0.047 0.000 1.073 32 L CA 1.310 56.125 54.840 -0.042 0.000 0.745 32 L CB -0.701 41.325 42.059 -0.054 0.000 0.894 32 L HN 0.174 nan 8.230 nan 0.000 0.432 33 T N -0.895 113.628 114.554 -0.050 0.000 2.607 33 T HA -0.346 4.004 4.350 -0.000 0.000 0.267 33 T C 1.769 176.445 174.700 -0.041 0.000 1.049 33 T CA 1.946 64.014 62.100 -0.053 0.000 1.162 33 T CB -0.322 68.515 68.868 -0.052 0.000 0.863 33 T HN 0.386 nan 8.240 nan 0.000 0.424 34 Q N 1.088 120.868 119.800 -0.032 0.000 2.045 34 Q HA -0.178 4.161 4.340 -0.000 0.000 0.206 34 Q C 2.434 178.419 176.000 -0.025 0.000 0.991 34 Q CA 1.934 57.722 55.803 -0.026 0.000 0.851 34 Q CB -0.464 28.262 28.738 -0.020 0.000 0.911 34 Q HN 0.520 nan 8.270 nan 0.000 0.418 35 A N 0.745 123.550 122.820 -0.025 0.000 1.908 35 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 35 A C 2.020 179.589 177.584 -0.025 0.000 1.181 35 A CA 1.513 53.536 52.037 -0.022 0.000 0.627 35 A CB -0.634 18.353 19.000 -0.022 0.000 0.818 35 A HN 0.529 nan 8.150 nan 0.000 0.445 36 I N -0.311 120.240 120.570 -0.032 0.000 2.179 36 I HA -0.193 3.976 4.170 -0.000 0.000 0.242 36 I C 2.466 178.565 176.117 -0.030 0.000 1.088 36 I CA 1.478 62.757 61.300 -0.034 0.000 1.357 36 I CB -1.444 36.528 38.000 -0.047 0.000 1.051 36 I HN 0.322 nan 8.210 nan 0.000 0.409 37 R N 1.061 121.543 120.500 -0.031 0.000 2.170 37 R HA -0.124 4.216 4.340 -0.000 0.000 0.242 37 R C 1.099 177.386 176.300 -0.021 0.000 1.145 37 R CA 1.420 57.504 56.100 -0.026 0.000 0.984 37 R CB -0.392 29.892 30.300 -0.026 0.000 0.869 37 R HN 0.405 nan 8.270 nan 0.000 0.455 38 K N 1.180 121.569 120.400 -0.019 0.000 2.213 38 K HA 0.633 4.953 4.320 -0.000 0.000 0.270 38 K C 0.085 176.676 176.600 -0.015 0.000 1.002 38 K CA 0.031 56.309 56.287 -0.015 0.000 0.868 38 K CB 0.702 33.194 32.500 -0.013 0.000 1.093 38 K HN 0.326 nan 8.250 nan 0.000 0.454 44 A N 2.323 125.139 122.820 -0.007 0.000 2.477 44 A HA 0.616 4.936 4.320 -0.000 0.000 0.246 44 A C 1.010 178.587 177.584 -0.012 0.000 1.078 44 A CA -0.062 51.969 52.037 -0.009 0.000 0.770 44 A CB 0.247 19.241 19.000 -0.010 0.000 1.011 44 A HN 0.453 nan 8.150 nan 0.000 0.494 45 R N 0.520 121.012 120.500 -0.014 0.000 2.373 45 R HA 0.378 4.718 4.340 -0.000 0.000 0.221 45 R C 0.073 176.355 176.300 -0.031 0.000 0.893 45 R CA 1.000 57.089 56.100 -0.019 0.000 1.049 45 R CB 0.372 30.663 30.300 -0.015 0.000 1.119 45 R HN 0.843 nan 8.270 nan 0.000 0.535 46 A N 0.818 123.618 122.820 -0.033 0.000 2.574 46 A HA 0.685 5.005 4.320 -0.000 0.000 0.297 46 A C -1.006 176.557 177.584 -0.036 0.000 1.062 46 A CA -0.621 51.387 52.037 -0.049 0.000 0.686 46 A CB 1.450 20.408 19.000 -0.071 0.000 1.285 46 A HN 0.054 nan 8.150 nan 0.000 0.403 47 I N 1.006 121.553 120.570 -0.039 0.000 2.562 47 I HA 0.575 4.744 4.170 -0.000 0.000 0.301 47 I C -0.701 175.405 176.117 -0.018 0.000 1.003 47 I CA -1.092 60.195 61.300 -0.022 0.000 1.127 47 I CB 2.133 40.123 38.000 -0.017 0.000 1.304 47 I HN 0.337 nan 8.210 nan 0.000 0.446 48 V N 5.859 125.776 119.914 0.005 0.000 2.495 48 V HA 0.431 4.551 4.120 -0.000 0.000 0.298 48 V C -0.657 175.470 176.094 0.056 0.000 1.031 48 V CA -0.684 61.633 62.300 0.028 0.000 0.871 48 V CB 2.041 33.886 31.823 0.037 0.000 0.988 48 V HN 0.378 nan 8.190 nan 0.000 0.432 49 L N 4.430 125.712 121.223 0.099 0.000 2.333 49 L HA 0.865 5.205 4.340 -0.000 0.000 0.280 49 L C -0.189 176.853 176.870 0.288 0.000 1.004 49 L CA 0.703 55.638 54.840 0.159 0.000 0.820 49 L CB 1.820 43.994 42.059 0.190 0.000 1.247 49 L HN 0.829 nan 8.230 nan 0.000 0.416 50 T N 2.486 117.181 114.554 0.235 0.000 2.816 50 T HA 0.840 5.189 4.350 -0.000 0.000 0.299 50 T C -0.760 173.989 174.700 0.082 0.000 1.230 50 T CA -0.143 62.126 62.100 0.282 0.000 1.007 50 T CB 1.484 70.447 68.868 0.158 0.000 1.289 50 T HN 0.826 nan 8.240 nan 0.000 0.508 51 G N 0.890 109.737 108.800 0.079 0.000 2.453 51 G HA2 0.574 4.534 3.960 -0.000 0.000 0.323 51 G HA3 0.574 4.534 3.960 -0.000 0.000 0.323 51 G C -1.098 173.794 174.900 -0.014 0.000 1.198 51 G CA -0.488 44.566 45.100 -0.075 0.000 0.959 51 G HN 0.777 nan 8.290 nan 0.000 0.482 52 Q N 0.363 120.141 119.800 -0.038 0.000 2.314 52 Q HA 0.502 4.841 4.340 -0.000 0.000 0.258 52 Q C 0.915 176.903 176.000 -0.019 0.000 0.954 52 Q CA 1.065 56.857 55.803 -0.019 0.000 0.890 52 Q CB 0.730 29.453 28.738 -0.024 0.000 1.210 52 Q HN 1.423 nan 8.270 nan 0.000 0.410 53 G N 1.443 110.239 108.800 -0.007 0.000 2.484 53 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.225 53 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.225 53 G C 0.467 175.364 174.900 -0.004 0.000 1.250 53 G CA 0.103 45.199 45.100 -0.007 0.000 0.926 53 G HN 0.838 nan 8.290 nan 0.000 0.581 54 T N -1.149 113.400 114.554 -0.008 0.000 3.067 54 T HA 0.617 4.966 4.350 -0.000 0.000 0.257 54 T C 1.029 175.713 174.700 -0.027 0.000 1.105 54 T CA 1.868 63.963 62.100 -0.009 0.000 1.104 54 T CB 0.132 68.998 68.868 -0.004 0.000 0.925 54 T HN 2.139 nan 8.240 nan 0.000 0.498 55 A N 0.180 122.981 122.820 -0.032 0.000 2.350 55 A HA 0.716 5.036 4.320 -0.000 0.000 0.324 55 A C 0.317 177.898 177.584 -0.004 0.000 1.118 55 A CA -0.912 51.095 52.037 -0.049 0.000 0.783 55 A CB 0.852 19.815 19.000 -0.062 0.000 1.236 55 A HN 0.181 nan 8.150 nan 0.000 0.457 56 F N 1.793 121.656 119.950 -0.144 0.000 2.098 56 F HA 0.147 4.674 4.527 -0.000 0.000 0.294 56 F C 0.803 176.560 175.800 -0.073 0.000 1.107 56 F CA 1.218 59.156 58.000 -0.105 0.000 1.234 56 F CB 0.141 39.060 39.000 -0.134 0.000 1.002 56 F HN 0.696 nan 8.300 nan 0.000 0.472 57 C N 0.605 119.872 119.300 -0.054 0.000 3.073 57 C HA 0.608 5.067 4.460 -0.000 0.000 0.412 57 C C 0.730 175.715 174.990 -0.009 0.000 1.040 57 C CA -0.527 58.420 59.018 -0.118 0.000 1.254 57 C CB -0.201 27.410 27.740 -0.216 0.000 1.642 57 C HN 0.623 nan 8.230 nan 0.000 0.530 58 A N 3.410 126.216 122.820 -0.023 0.000 2.238 58 A HA 0.624 4.944 4.320 -0.000 0.000 0.208 58 A C 1.404 179.021 177.584 0.054 0.000 1.177 58 A CA 1.517 53.555 52.037 0.001 0.000 0.804 58 A CB -0.500 18.498 19.000 -0.003 0.000 0.823 58 A HN 2.518 nan 8.150 nan 0.000 0.482 59 G N -1.926 106.918 108.800 0.073 0.000 2.247 59 G HA2 0.505 4.465 3.960 -0.000 0.000 0.229 59 G HA3 0.505 4.465 3.960 -0.000 0.000 0.229 59 G C -0.618 174.348 174.900 0.109 0.000 1.345 59 G CA -0.192 44.980 45.100 0.121 0.000 1.100 59 G HN 1.383 nan 8.290 nan 0.000 0.473 60 A N -0.067 122.807 122.820 0.090 0.000 2.330 60 A HA 0.735 5.055 4.320 -0.000 0.000 0.313 60 A C -1.217 176.323 177.584 -0.074 0.000 1.124 60 A CA 0.278 52.322 52.037 0.012 0.000 0.774 60 A CB 1.729 20.748 19.000 0.032 0.000 1.198 60 A HN 1.030 nan 8.150 nan 0.000 0.465 61 D N 2.735 123.063 120.400 -0.119 0.000 2.389 61 D HA 0.400 5.039 4.640 -0.000 0.000 0.256 61 D C 0.029 176.242 176.300 -0.146 0.000 1.239 61 D CA -0.263 53.672 54.000 -0.109 0.000 0.925 61 D CB 0.532 41.293 40.800 -0.065 0.000 1.145 61 D HN 0.320 nan 8.370 nan 0.000 0.542 62 L N 1.793 122.910 121.223 -0.177 0.000 2.611 62 L HA 0.181 4.521 4.340 -0.000 0.000 0.229 62 L C 0.923 177.738 176.870 -0.092 0.000 1.137 62 L CA -0.245 54.489 54.840 -0.177 0.000 0.901 62 L CB -0.314 41.608 42.059 -0.228 0.000 1.098 62 L HN 0.309 nan 8.230 nan 0.000 0.456 63 S N -0.164 115.493 115.700 -0.072 0.000 2.549 63 S HA 0.423 4.893 4.470 -0.000 0.000 0.279 63 S C 1.364 175.942 174.600 -0.038 0.000 1.321 63 S CA 0.141 58.313 58.200 -0.046 0.000 1.054 63 S CB 1.355 64.531 63.200 -0.040 0.000 0.899 63 S HN 0.503 nan 8.310 nan 0.000 0.497 64 G N 1.861 110.645 108.800 -0.027 0.000 2.284 64 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.261 64 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.261 64 G C -0.076 174.813 174.900 -0.019 0.000 0.997 64 G CA 0.389 45.477 45.100 -0.020 0.000 0.621 64 G HN 1.014 nan 8.290 nan 0.000 0.534 65 D N 1.038 121.422 120.400 -0.027 0.000 2.358 65 D HA 0.621 5.261 4.640 -0.000 0.000 0.258 65 D C 1.392 177.686 176.300 -0.010 0.000 1.223 65 D CA 0.805 54.793 54.000 -0.020 0.000 0.886 65 D CB 0.747 41.526 40.800 -0.036 0.000 1.120 65 D HN 0.489 nan 8.370 nan 0.000 0.482 66 A N 3.807 126.626 122.820 -0.001 0.000 2.016 66 A HA 0.082 4.401 4.320 -0.000 0.000 0.217 66 A C 1.775 179.365 177.584 0.010 0.000 1.162 66 A CA 1.087 53.126 52.037 0.003 0.000 0.662 66 A CB -0.539 18.463 19.000 0.003 0.000 0.812 66 A HN 0.603 nan 8.150 nan 0.000 0.450 67 F N -0.501 119.459 119.950 0.017 0.000 2.798 67 F HA 0.614 5.140 4.527 -0.000 0.000 0.291 67 F C 1.818 177.645 175.800 0.045 0.000 1.174 67 F CA 0.268 58.285 58.000 0.028 0.000 1.392 67 F CB -1.449 37.569 39.000 0.030 0.000 0.966 67 F HN 0.485 nan 8.300 nan 0.000 0.509 68 A N 0.384 123.222 122.820 0.031 0.000 1.978 68 A HA 0.086 4.406 4.320 -0.000 0.000 0.220 68 A C 2.514 180.139 177.584 0.068 0.000 1.170 68 A CA 1.857 53.914 52.037 0.033 0.000 0.636 68 A CB -0.963 18.033 19.000 -0.007 0.000 0.810 68 A HN 1.426 nan 8.150 nan 0.000 0.448 69 A N -0.408 122.442 122.820 0.050 0.000 2.119 69 A HA -0.045 4.274 4.320 -0.000 0.000 0.217 69 A C 1.423 179.041 177.584 0.057 0.000 1.153 69 A CA 1.432 53.498 52.037 0.048 0.000 0.692 69 A CB -0.313 18.704 19.000 0.029 0.000 0.799 69 A HN 0.452 nan 8.150 nan 0.000 0.458 70 D N -1.841 118.599 120.400 0.067 0.000 2.323 70 D HA -0.058 4.582 4.640 -0.000 0.000 0.209 70 D C 1.376 177.720 176.300 0.073 0.000 0.973 70 D CA 0.627 54.659 54.000 0.054 0.000 0.874 70 D CB -0.325 40.501 40.800 0.043 0.000 0.930 70 D HN 0.632 nan 8.370 nan 0.000 0.521 71 Y N 2.161 122.455 120.300 -0.010 0.000 2.097 71 Y HA -0.132 4.418 4.550 -0.001 0.000 0.282 71 Y C -0.886 175.008 175.900 -0.009 0.000 1.152 71 Y CA 1.629 59.726 58.100 -0.005 0.000 1.136 71 Y CB -1.200 37.261 38.460 0.002 0.000 0.975 71 Y HN -0.011 nan 8.280 nan 0.000 0.498 72 P HA -0.185 nan 4.420 nan 0.000 0.216 72 P C 1.325 178.519 177.300 -0.177 0.000 1.153 72 P CA 2.259 65.265 63.100 -0.158 0.000 0.858 72 P CB -0.041 31.625 31.700 -0.057 0.000 0.789 73 D N -1.191 119.142 120.400 -0.111 0.000 2.097 73 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 73 D C 2.313 178.547 176.300 -0.111 0.000 0.989 73 D CA 1.701 55.646 54.000 -0.093 0.000 0.827 73 D CB -0.001 40.767 40.800 -0.054 0.000 0.966 73 D HN -0.021 nan 8.370 nan 0.000 0.456 74 R N 0.732 121.155 120.500 -0.128 0.000 2.081 74 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 74 R C 2.296 178.499 176.300 -0.161 0.000 1.131 74 R CA 1.315 57.341 56.100 -0.123 0.000 0.960 74 R CB -1.462 28.782 30.300 -0.093 0.000 0.856 74 R HN 0.197 nan 8.270 nan 0.000 0.436 75 L N 0.595 121.649 121.223 -0.281 0.000 2.017 75 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 75 L C 2.489 179.332 176.870 -0.044 0.000 1.073 75 L CA 1.734 56.448 54.840 -0.211 0.000 0.745 75 L CB -0.359 41.467 42.059 -0.388 0.000 0.894 75 L HN 0.470 nan 8.230 nan 0.000 0.432 76 I N -0.720 119.787 120.570 -0.105 0.000 2.208 76 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 76 I C 2.394 178.477 176.117 -0.056 0.000 1.097 76 I CA 1.475 62.725 61.300 -0.083 0.000 1.363 76 I CB -0.338 37.600 38.000 -0.102 0.000 1.051 76 I HN 0.349 nan 8.210 nan 0.000 0.413 77 E N 0.375 120.535 120.200 -0.066 0.000 2.058 77 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 77 E C 2.087 178.649 176.600 -0.063 0.000 0.997 77 E CA 1.428 57.792 56.400 -0.060 0.000 0.801 77 E CB -0.219 29.446 29.700 -0.059 0.000 0.746 77 E HN 0.281 nan 8.360 nan 0.000 0.450 78 L N 0.895 122.076 121.223 -0.071 0.000 2.012 78 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 78 L C 2.061 178.825 176.870 -0.177 0.000 1.073 78 L CA 1.988 56.757 54.840 -0.118 0.000 0.748 78 L CB -0.675 41.303 42.059 -0.135 0.000 0.891 78 L HN 0.238 nan 8.230 nan 0.000 0.431 79 H N -0.316 118.667 119.070 -0.144 0.000 2.357 79 H HA -0.148 4.407 4.556 -0.000 0.000 0.301 79 H C 2.203 177.419 175.328 -0.188 0.000 1.082 79 H CA 1.628 57.555 56.048 -0.201 0.000 1.342 79 H CB 0.138 29.719 29.762 -0.302 0.000 1.389 79 H HN 0.398 nan 8.280 nan 0.000 0.511 80 K N 0.959 121.329 120.400 -0.051 0.000 2.044 80 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 80 K C 2.339 178.899 176.600 -0.067 0.000 1.049 80 K CA 1.337 57.583 56.287 -0.068 0.000 0.927 80 K CB -0.039 32.425 32.500 -0.061 0.000 0.713 80 K HN 0.169 nan 8.250 nan 0.000 0.443 81 A N 0.792 123.569 122.820 -0.071 0.000 1.930 81 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 81 A C 2.094 179.636 177.584 -0.070 0.000 1.175 81 A CA 1.553 53.551 52.037 -0.065 0.000 0.627 81 A CB -0.383 18.579 19.000 -0.064 0.000 0.815 81 A HN 0.353 nan 8.150 nan 0.000 0.443 82 M N -1.058 118.483 119.600 -0.097 0.000 2.156 82 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 82 M C 1.973 178.239 176.300 -0.056 0.000 1.067 82 M CA 1.965 57.212 55.300 -0.087 0.000 1.131 82 M CB -0.443 32.077 32.600 -0.135 0.000 1.368 82 M HN 0.548 nan 8.290 nan 0.000 0.416 83 D N 0.434 120.796 120.400 -0.063 0.000 2.144 83 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 83 D C 1.677 177.959 176.300 -0.028 0.000 0.984 83 D CA 1.609 55.585 54.000 -0.040 0.000 0.834 83 D CB 0.174 40.935 40.800 -0.065 0.000 0.955 83 D HN 0.304 nan 8.370 nan 0.000 0.465 84 A N -0.358 122.440 122.820 -0.036 0.000 2.218 84 A HA 0.161 4.480 4.320 -0.000 0.000 0.209 84 A C 1.200 178.769 177.584 -0.024 0.000 1.168 84 A CA 0.241 52.261 52.037 -0.028 0.000 0.804 84 A CB -0.235 18.747 19.000 -0.031 0.000 0.834 84 A HN 0.231 nan 8.150 nan 0.000 0.482 85 S N 0.827 116.510 115.700 -0.028 0.000 2.548 85 S HA 0.310 4.780 4.470 -0.000 0.000 0.277 85 S C -1.297 173.292 174.600 -0.019 0.000 1.315 85 S CA -1.068 57.117 58.200 -0.025 0.000 1.050 85 S CB 0.860 64.042 63.200 -0.029 0.000 0.918 85 S HN 0.243 nan 8.310 nan 0.000 0.497 86 P HA 0.058 nan 4.420 nan 0.000 0.245 86 P C -0.010 177.280 177.300 -0.016 0.000 1.212 86 P CA 0.469 63.562 63.100 -0.011 0.000 0.774 86 P CB 0.086 31.781 31.700 -0.007 0.000 0.999 87 M N 1.734 121.321 119.600 -0.022 0.000 2.249 87 M HA 0.314 4.793 4.480 -0.000 0.000 0.351 87 M C -2.397 173.880 176.300 -0.039 0.000 1.180 87 M CA -2.133 53.149 55.300 -0.030 0.000 1.127 87 M CB 0.797 33.379 32.600 -0.030 0.000 1.546 87 M HN -0.227 nan 8.290 nan 0.000 0.461 88 P HA 0.238 nan 4.420 nan 0.000 0.281 88 P C -0.796 176.455 177.300 -0.080 0.000 1.252 88 P CA -0.289 62.764 63.100 -0.077 0.000 0.778 88 P CB 0.664 32.295 31.700 -0.116 0.000 0.895 89 V N 5.025 124.901 119.914 -0.064 0.000 2.347 89 V HA 0.183 4.303 4.120 -0.000 0.000 0.280 89 V C 0.356 176.414 176.094 -0.060 0.000 1.021 89 V CA -0.684 61.589 62.300 -0.045 0.000 0.847 89 V CB 1.840 33.655 31.823 -0.014 0.000 0.990 89 V HN 0.261 nan 8.190 nan 0.000 0.444 90 V N 4.376 124.248 119.914 -0.069 0.000 2.350 90 V HA 0.520 4.640 4.120 -0.000 0.000 0.276 90 V C 0.938 177.034 176.094 0.003 0.000 1.028 90 V CA -0.382 61.873 62.300 -0.074 0.000 0.860 90 V CB 1.451 33.196 31.823 -0.129 0.000 0.990 90 V HN 0.934 nan 8.190 nan 0.000 0.453 91 G N 3.823 112.628 108.800 0.008 0.000 2.351 91 G HA2 0.497 4.457 3.960 -0.000 0.000 0.287 91 G HA3 0.497 4.457 3.960 -0.000 0.000 0.287 91 G C 0.226 175.120 174.900 -0.009 0.000 1.159 91 G CA -0.063 45.036 45.100 -0.001 0.000 0.929 91 G HN 1.045 nan 8.290 nan 0.000 0.435 92 A N 4.583 127.435 122.820 0.053 0.000 2.650 92 A HA 0.468 4.788 4.320 -0.000 0.000 0.320 92 A C 0.339 177.936 177.584 0.022 0.000 1.466 92 A CA -0.595 51.476 52.037 0.058 0.000 1.099 92 A CB -0.097 18.960 19.000 0.096 0.000 1.136 92 A HN 0.572 nan 8.150 nan 0.000 0.532 93 I N 4.065 124.560 120.570 -0.124 0.000 2.311 93 I HA 0.005 4.174 4.170 -0.000 0.000 0.297 93 I C 1.019 177.092 176.117 -0.073 0.000 1.131 93 I CA -0.100 61.032 61.300 -0.279 0.000 1.289 93 I CB -0.627 37.115 38.000 -0.430 0.000 1.446 93 I HN 0.778 nan 8.210 nan 0.000 0.524 94 N N 4.020 122.755 118.700 0.059 0.000 2.424 94 N HA 0.034 4.774 4.740 -0.000 0.000 0.178 94 N C 0.682 176.191 175.510 -0.002 0.000 1.060 94 N CA 0.328 53.405 53.050 0.044 0.000 0.901 94 N CB 1.168 39.703 38.487 0.081 0.000 0.979 94 N HN 0.562 nan 8.380 nan 0.000 0.451 95 G N 0.026 108.804 108.800 -0.037 0.000 2.578 95 G HA2 0.376 4.335 3.960 -0.000 0.000 0.302 95 G HA3 0.376 4.335 3.960 -0.000 0.000 0.302 95 G C -3.212 171.528 174.900 -0.266 0.000 1.243 95 G CA -0.844 44.182 45.100 -0.124 0.000 0.843 95 G HN -0.113 nan 8.290 nan 0.000 0.486 96 P HA 0.387 nan 4.420 nan 0.000 0.265 96 P C -0.574 176.467 177.300 -0.431 0.000 1.187 96 P CA 0.496 63.157 63.100 -0.732 0.000 0.766 96 P CB 1.081 32.203 31.700 -0.963 0.000 0.820 97 A N 4.369 126.875 122.820 -0.523 0.000 2.363 97 A HA 0.656 4.976 4.320 -0.000 0.000 0.296 97 A C -0.649 176.831 177.584 -0.175 0.000 1.237 97 A CA -0.466 51.451 52.037 -0.200 0.000 0.773 97 A CB 0.123 18.987 19.000 -0.226 0.000 1.153 97 A HN 0.431 nan 8.150 nan 0.000 0.473 98 I N 2.247 122.786 120.570 -0.050 0.000 2.582 98 I HA 0.614 4.783 4.170 -0.000 0.000 0.292 98 I C 1.054 177.250 176.117 0.132 0.000 1.066 98 I CA 0.060 61.373 61.300 0.022 0.000 1.053 98 I CB 2.116 40.156 38.000 0.067 0.000 1.241 98 I HN 1.020 nan 8.210 nan 0.000 0.421 99 G N 4.273 113.201 108.800 0.213 0.000 2.602 99 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.310 99 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.310 99 G C 1.019 176.191 174.900 0.453 0.000 1.183 99 G CA 0.802 46.159 45.100 0.427 0.000 0.979 99 G HN 0.954 nan 8.290 nan 0.000 0.545 100 A N 0.294 123.337 122.820 0.372 0.000 2.067 100 A HA 0.345 4.665 4.320 -0.000 0.000 0.219 100 A C 2.799 180.582 177.584 0.331 0.000 1.158 100 A CA 2.299 54.558 52.037 0.371 0.000 0.661 100 A CB -0.951 18.260 19.000 0.352 0.000 0.801 100 A HN 2.040 nan 8.150 nan 0.000 0.452 101 G N -0.153 108.801 108.800 0.257 0.000 2.403 101 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.216 101 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.216 101 G C 1.427 176.511 174.900 0.306 0.000 1.154 101 G CA 1.092 46.346 45.100 0.257 0.000 0.784 101 G HN 0.492 nan 8.290 nan 0.000 0.538 102 L N 0.576 121.902 121.223 0.171 0.000 2.056 102 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 102 L C 2.690 179.705 176.870 0.242 0.000 1.078 102 L CA 2.422 57.312 54.840 0.083 0.000 0.749 102 L CB -0.858 40.993 42.059 -0.346 0.000 0.901 102 L HN 0.405 nan 8.230 nan 0.000 0.433 103 Q N -0.990 119.051 119.800 0.403 0.000 2.096 103 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 103 Q C 2.232 178.611 176.000 0.632 0.000 0.982 103 Q CA 2.239 58.406 55.803 0.606 0.000 0.850 103 Q CB -0.273 28.811 28.738 0.576 0.000 0.901 103 Q HN 0.528 nan 8.270 nan 0.000 0.422 104 L N 0.457 121.983 121.223 0.503 0.000 2.027 104 L HA -0.039 4.301 4.340 -0.000 0.000 0.206 104 L C 2.251 179.355 176.870 0.391 0.000 1.074 104 L CA 2.168 57.252 54.840 0.407 0.000 0.745 104 L CB -0.924 41.334 42.059 0.333 0.000 0.898 104 L HN 0.253 nan 8.230 nan 0.000 0.433 105 A N -0.727 122.325 122.820 0.386 0.000 1.940 105 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 105 A C 2.272 179.966 177.584 0.185 0.000 1.176 105 A CA 2.228 54.353 52.037 0.147 0.000 0.631 105 A CB -0.607 18.415 19.000 0.036 0.000 0.814 105 A HN 0.555 nan 8.150 nan 0.000 0.446 106 M N -1.612 118.160 119.600 0.286 0.000 2.419 106 M HA -0.092 4.387 4.480 -0.000 0.000 0.264 106 M C 2.196 178.757 176.300 0.435 0.000 1.082 106 M CA 1.316 56.783 55.300 0.278 0.000 1.119 106 M CB -0.035 32.702 32.600 0.229 0.000 1.398 106 M HN 0.494 nan 8.290 nan 0.000 0.453 107 Q N 0.083 120.181 119.800 0.497 0.000 2.378 107 Q HA 0.026 4.365 4.340 -0.000 0.000 0.205 107 Q C 0.224 176.336 176.000 0.187 0.000 0.954 107 Q CA 0.547 56.574 55.803 0.373 0.000 0.901 107 Q CB 0.002 28.850 28.738 0.183 0.000 0.981 107 Q HN 0.458 nan 8.270 nan 0.000 0.483 108 C N 1.225 120.617 119.300 0.152 0.000 2.700 108 C HA 0.024 4.484 4.460 -0.000 0.000 0.397 108 C C 1.462 176.493 174.990 0.068 0.000 1.301 108 C CA -0.475 58.592 59.018 0.082 0.000 2.219 108 C CB 0.281 28.057 27.740 0.060 0.000 2.699 108 C HN 0.545 nan 8.230 nan 0.000 0.669 109 D N 0.069 120.480 120.400 0.020 0.000 2.213 109 D HA 0.130 4.770 4.640 -0.000 0.000 0.205 109 D C 0.239 176.529 176.300 -0.016 0.000 0.961 109 D CA 1.256 55.257 54.000 0.002 0.000 0.853 109 D CB 0.281 41.061 40.800 -0.034 0.000 0.967 109 D HN 0.441 nan 8.370 nan 0.000 0.496 110 L N -0.446 120.752 121.223 -0.042 0.000 2.409 110 L HA 0.509 4.849 4.340 -0.000 0.000 0.255 110 L C -0.576 176.306 176.870 0.021 0.000 1.027 110 L CA -0.856 53.966 54.840 -0.031 0.000 0.834 110 L CB 2.634 44.558 42.059 -0.225 0.000 1.426 110 L HN -0.390 nan 8.230 nan 0.000 0.411 111 R N 0.497 121.060 120.500 0.105 0.000 2.574 111 R HA 0.683 5.023 4.340 -0.000 0.000 0.288 111 R C -1.646 174.763 176.300 0.182 0.000 1.004 111 R CA -0.627 55.533 56.100 0.101 0.000 0.895 111 R CB 2.745 33.080 30.300 0.057 0.000 1.191 111 R HN 0.245 nan 8.270 nan 0.000 0.444 112 V N 3.932 123.940 119.914 0.155 0.000 2.409 112 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 112 V C -0.475 175.674 176.094 0.092 0.000 1.020 112 V CA -0.755 61.637 62.300 0.153 0.000 0.848 112 V CB 1.870 33.810 31.823 0.194 0.000 0.990 112 V HN 0.444 nan 8.190 nan 0.000 0.430 113 V N 3.795 123.765 119.914 0.093 0.000 2.495 113 V HA 0.757 4.877 4.120 -0.000 0.000 0.298 113 V C 0.531 176.659 176.094 0.057 0.000 1.031 113 V CA -0.730 61.622 62.300 0.086 0.000 0.871 113 V CB 1.862 33.800 31.823 0.193 0.000 0.988 113 V HN 0.970 nan 8.190 nan 0.000 0.432 114 A N 5.767 128.602 122.820 0.025 0.000 2.407 114 A HA 0.553 4.873 4.320 -0.000 0.000 0.248 114 A C -1.485 176.118 177.584 0.032 0.000 1.082 114 A CA -1.075 50.976 52.037 0.023 0.000 0.785 114 A CB 0.137 19.142 19.000 0.009 0.000 1.020 114 A HN 0.714 nan 8.150 nan 0.000 0.489 115 P HA -0.094 nan 4.420 nan 0.000 0.219 115 P C 0.182 177.514 177.300 0.053 0.000 1.146 115 P CA 1.275 64.402 63.100 0.045 0.000 0.808 115 P CB 0.220 31.941 31.700 0.035 0.000 0.779 116 D N -1.523 118.903 120.400 0.043 0.000 2.349 116 D HA 0.179 4.818 4.640 -0.000 0.000 0.214 116 D C 0.820 177.157 176.300 0.061 0.000 1.063 116 D CA 0.012 54.049 54.000 0.062 0.000 0.847 116 D CB -0.199 40.632 40.800 0.052 0.000 0.933 116 D HN 0.059 nan 8.370 nan 0.000 0.513 117 A N 0.709 123.526 122.820 -0.004 0.000 2.406 117 A HA 0.484 4.804 4.320 -0.000 0.000 0.243 117 A C -0.080 177.475 177.584 -0.050 0.000 1.082 117 A CA -0.077 51.874 52.037 -0.145 0.000 0.786 117 A CB 0.037 18.893 19.000 -0.241 0.000 1.029 117 A HN 0.176 nan 8.150 nan 0.000 0.495 118 F N -2.060 117.723 119.950 -0.278 0.000 2.686 118 F HA 0.803 5.330 4.527 -0.000 0.000 0.311 118 F C -1.583 173.969 175.800 -0.412 0.000 1.128 118 F CA -1.950 55.945 58.000 -0.175 0.000 0.946 118 F CB 1.055 40.034 39.000 -0.036 0.000 1.336 118 F HN 0.350 nan 8.300 nan 0.000 0.457 119 F N 1.352 121.417 119.950 0.192 0.000 2.520 119 F HA 0.666 5.193 4.527 -0.000 0.000 0.322 119 F C -0.329 175.533 175.800 0.103 0.000 1.103 119 F CA -0.579 57.433 58.000 0.020 0.000 0.926 119 F CB 2.182 41.144 39.000 -0.064 0.000 1.154 119 F HN 0.712 nan 8.300 nan 0.000 0.453 120 Q N 2.476 122.357 119.800 0.136 0.000 2.353 120 Q HA 0.439 4.779 4.340 -0.000 0.000 0.275 120 Q C -2.109 173.877 176.000 -0.024 0.000 1.029 120 Q CA -0.666 55.210 55.803 0.123 0.000 0.848 120 Q CB 2.017 30.926 28.738 0.286 0.000 1.390 120 Q HN 0.601 nan 8.270 nan 0.000 0.401 121 F N 4.683 124.712 119.950 0.132 0.000 2.307 121 F HA 0.345 4.872 4.527 -0.000 0.000 0.369 121 F C -1.684 174.144 175.800 0.047 0.000 1.076 121 F CA -2.209 55.854 58.000 0.105 0.000 1.149 121 F CB 1.520 40.568 39.000 0.079 0.000 1.410 121 F HN 0.357 nan 8.300 nan 0.000 0.481 122 P HA 0.016 nan 4.420 nan 0.000 0.249 122 P C 1.173 178.402 177.300 -0.119 0.000 1.593 122 P CA 0.323 63.412 63.100 -0.019 0.000 0.896 122 P CB -0.519 31.121 31.700 -0.100 0.000 1.581 123 T N -2.179 112.386 114.554 0.017 0.000 2.759 123 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 123 T C 1.938 176.542 174.700 -0.160 0.000 1.042 123 T CA 1.973 64.046 62.100 -0.046 0.000 1.140 123 T CB -1.307 67.520 68.868 -0.069 0.000 0.864 123 T HN 0.277 nan 8.240 nan 0.000 0.455 124 S N 1.582 117.187 115.700 -0.158 0.000 2.474 124 S HA 0.009 4.479 4.470 -0.000 0.000 0.235 124 S C 1.885 176.364 174.600 -0.203 0.000 0.997 124 S CA 0.425 58.513 58.200 -0.187 0.000 0.949 124 S CB -0.454 62.671 63.200 -0.126 0.000 0.766 124 S HN 0.612 nan 8.310 nan 0.000 0.517 125 K N -0.481 119.756 120.400 -0.271 0.000 2.365 125 K HA 0.108 4.428 4.320 -0.000 0.000 0.197 125 K C 0.363 176.852 176.600 -0.185 0.000 1.042 125 K CA 0.647 56.768 56.287 -0.276 0.000 0.987 125 K CB -0.014 32.182 32.500 -0.507 0.000 0.779 125 K HN 0.500 nan 8.250 nan 0.000 0.484 126 Y N -0.609 119.665 120.300 -0.042 0.000 2.500 126 Y HA 0.252 4.802 4.550 -0.000 0.000 0.246 126 Y C 1.237 176.992 175.900 -0.242 0.000 1.146 126 Y CA -0.437 57.617 58.100 -0.077 0.000 1.230 126 Y CB 0.736 39.138 38.460 -0.096 0.000 1.214 126 Y HN 0.148 nan 8.280 nan 0.000 0.526 127 G N 0.951 109.589 108.800 -0.270 0.000 2.153 127 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.252 127 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.252 127 G C 0.057 174.680 174.900 -0.462 0.000 0.994 127 G CA 0.440 45.285 45.100 -0.425 0.000 0.698 127 G HN 0.273 nan 8.290 nan 0.000 0.521 128 L N -0.596 120.346 121.223 -0.469 0.000 2.472 128 L HA 0.858 5.198 4.340 -0.000 0.000 0.256 128 L C 0.749 177.332 176.870 -0.479 0.000 1.111 128 L CA -0.535 53.842 54.840 -0.773 0.000 0.800 128 L CB 1.364 42.944 42.059 -0.798 0.000 1.286 128 L HN 0.374 nan 8.230 nan 0.000 0.479 129 A N 0.497 123.073 122.820 -0.407 0.000 2.435 129 A HA 0.762 5.082 4.320 -0.000 0.000 0.304 129 A C -0.941 176.738 177.584 0.158 0.000 1.064 129 A CA -0.575 51.396 52.037 -0.109 0.000 0.727 129 A CB 1.366 20.287 19.000 -0.131 0.000 1.284 129 A HN 0.552 nan 8.150 nan 0.000 0.415 130 L N 1.555 122.854 121.223 0.126 0.000 2.387 130 L HA 0.358 4.698 4.340 -0.000 0.000 0.266 130 L C 0.185 177.244 176.870 0.316 0.000 1.059 130 L CA -1.102 53.835 54.840 0.162 0.000 0.801 130 L CB 1.057 43.004 42.059 -0.187 0.000 1.223 130 L HN 0.901 nan 8.230 nan 0.000 0.456 131 D N -0.034 120.512 120.400 0.243 0.000 2.361 131 D HA -0.036 4.603 4.640 -0.000 0.000 0.239 131 D C 0.216 176.554 176.300 0.064 0.000 1.200 131 D CA -0.270 53.794 54.000 0.107 0.000 0.915 131 D CB 0.800 41.639 40.800 0.065 0.000 1.170 131 D HN 0.493 nan 8.370 nan 0.000 0.444 132 N N -0.248 118.480 118.700 0.045 0.000 2.142 132 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 132 N C 1.593 177.138 175.510 0.058 0.000 1.023 132 N CA 0.739 53.797 53.050 0.013 0.000 0.852 132 N CB -0.172 38.334 38.487 0.031 0.000 0.998 132 N HN 0.586 nan 8.380 nan 0.000 0.424 133 W N 2.400 123.679 121.300 -0.035 0.000 2.321 133 W HA -0.179 4.481 4.660 -0.000 0.000 0.306 133 W C 2.389 178.910 176.519 0.003 0.000 1.217 133 W CA 1.322 58.659 57.345 -0.013 0.000 1.257 133 W CB -0.274 29.175 29.460 -0.018 0.000 1.145 133 W HN -0.115 nan 8.180 nan 0.000 0.509 134 S N 0.609 116.412 115.700 0.172 0.000 2.382 134 S HA -0.212 4.258 4.470 -0.000 0.000 0.228 134 S C 1.772 176.279 174.600 -0.155 0.000 1.027 134 S CA 1.660 59.875 58.200 0.025 0.000 0.991 134 S CB -0.454 62.796 63.200 0.082 0.000 0.823 134 S HN 0.309 nan 8.310 nan 0.000 0.469 135 I N 0.950 121.424 120.570 -0.161 0.000 2.286 135 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 135 I C 2.529 178.539 176.117 -0.178 0.000 1.104 135 I CA 0.834 62.034 61.300 -0.166 0.000 1.397 135 I CB -0.187 37.708 38.000 -0.175 0.000 1.072 135 I HN 0.123 nan 8.210 nan 0.000 0.417 136 R N 0.655 121.030 120.500 -0.209 0.000 2.073 136 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 136 R C 2.275 178.404 176.300 -0.284 0.000 1.134 136 R CA 1.263 57.239 56.100 -0.205 0.000 0.952 136 R CB -1.044 29.158 30.300 -0.163 0.000 0.850 136 R HN 0.220 nan 8.270 nan 0.000 0.433 137 R N 1.242 121.417 120.500 -0.541 0.000 2.092 137 R HA -0.041 4.298 4.340 -0.000 0.000 0.231 137 R C 2.147 178.251 176.300 -0.326 0.000 1.119 137 R CA 0.951 56.706 56.100 -0.575 0.000 0.970 137 R CB -0.901 28.668 30.300 -1.219 0.000 0.864 137 R HN 0.184 nan 8.270 nan 0.000 0.440 138 L N 0.258 121.333 121.223 -0.247 0.000 1.989 138 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 138 L C 1.939 178.751 176.870 -0.096 0.000 1.071 138 L CA 2.255 57.038 54.840 -0.095 0.000 0.749 138 L CB -0.862 41.237 42.059 0.067 0.000 0.890 138 L HN 0.210 nan 8.230 nan 0.000 0.431 139 S N -0.545 115.095 115.700 -0.100 0.000 2.370 139 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 139 S C 2.082 176.656 174.600 -0.042 0.000 1.033 139 S CA 1.513 59.677 58.200 -0.061 0.000 1.011 139 S CB -0.723 62.462 63.200 -0.025 0.000 0.852 139 S HN 0.804 nan 8.310 nan 0.000 0.457 140 S N 1.377 117.033 115.700 -0.073 0.000 2.402 140 S HA 0.058 4.527 4.470 -0.000 0.000 0.229 140 S C 1.678 176.242 174.600 -0.059 0.000 1.021 140 S CA 0.801 58.965 58.200 -0.060 0.000 0.974 140 S CB -0.426 62.726 63.200 -0.079 0.000 0.800 140 S HN 0.461 nan 8.310 nan 0.000 0.484 141 L N 0.926 122.099 121.223 -0.084 0.000 2.408 141 L HA 0.242 4.582 4.340 -0.000 0.000 0.215 141 L C 2.271 179.087 176.870 -0.091 0.000 1.081 141 L CA 0.575 55.360 54.840 -0.093 0.000 0.840 141 L CB 0.178 42.160 42.059 -0.130 0.000 1.002 141 L HN 0.443 nan 8.230 nan 0.000 0.468 142 V N -3.909 115.957 119.914 -0.080 0.000 3.605 142 V HA 0.595 4.715 4.120 -0.000 0.000 0.284 142 V C 0.742 176.824 176.094 -0.021 0.000 1.386 142 V CA 0.146 62.410 62.300 -0.060 0.000 1.053 142 V CB -0.267 31.509 31.823 -0.077 0.000 0.857 142 V HN 0.323 nan 8.190 nan 0.000 0.436 143 G N 0.258 109.052 108.800 -0.011 0.000 2.719 143 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.686 143 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.686 143 G C -0.025 174.898 174.900 0.038 0.000 1.201 143 G CA 0.396 45.511 45.100 0.025 0.000 0.768 143 G HN 0.768 nan 8.290 nan 0.000 0.629 144 H N 1.060 120.112 119.070 -0.029 0.000 2.319 144 H HA -0.099 4.457 4.556 -0.000 0.000 0.297 144 H C 2.761 178.072 175.328 -0.029 0.000 1.097 144 H CA 3.858 59.886 56.048 -0.034 0.000 1.285 144 H CB -0.300 29.442 29.762 -0.032 0.000 1.368 144 H HN 0.879 nan 8.280 nan 0.000 0.495 145 G N -0.091 108.759 108.800 0.082 0.000 2.421 145 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 145 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 145 G C 1.721 176.597 174.900 -0.039 0.000 1.171 145 G CA 0.689 45.804 45.100 0.026 0.000 0.775 145 G HN 0.366 nan 8.290 nan 0.000 0.543 146 R N 0.469 120.947 120.500 -0.037 0.000 2.115 146 R HA 0.063 4.403 4.340 -0.000 0.000 0.230 146 R C 2.978 179.240 176.300 -0.064 0.000 1.111 146 R CA 0.912 56.983 56.100 -0.049 0.000 0.976 146 R CB -0.295 29.977 30.300 -0.046 0.000 0.870 146 R HN 0.363 nan 8.270 nan 0.000 0.445 147 A N 1.491 124.252 122.820 -0.099 0.000 1.902 147 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 147 A C 2.073 179.570 177.584 -0.145 0.000 1.181 147 A CA 1.160 53.126 52.037 -0.118 0.000 0.623 147 A CB -0.343 18.548 19.000 -0.182 0.000 0.818 147 A HN 0.223 nan 8.150 nan 0.000 0.443 148 R N -0.443 119.927 120.500 -0.217 0.000 2.083 148 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 148 R C 2.484 178.730 176.300 -0.091 0.000 1.137 148 R CA 1.362 57.357 56.100 -0.174 0.000 0.951 148 R CB -0.553 29.649 30.300 -0.163 0.000 0.851 148 R HN 0.518 nan 8.270 nan 0.000 0.434 149 A N 1.138 123.918 122.820 -0.067 0.000 1.877 149 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 149 A C 2.221 179.790 177.584 -0.025 0.000 1.186 149 A CA 1.368 53.380 52.037 -0.042 0.000 0.620 149 A CB -0.421 18.557 19.000 -0.037 0.000 0.822 149 A HN 0.186 nan 8.150 nan 0.000 0.443 150 M N -0.698 118.897 119.600 -0.009 0.000 2.159 150 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 150 M C 2.029 178.363 176.300 0.057 0.000 1.063 150 M CA 1.339 56.662 55.300 0.038 0.000 1.110 150 M CB -0.391 32.254 32.600 0.075 0.000 1.374 150 M HN 0.367 nan 8.290 nan 0.000 0.411 151 L N -0.677 120.556 121.223 0.017 0.000 2.162 151 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 151 L C 2.084 178.928 176.870 -0.043 0.000 1.086 151 L CA 0.801 55.635 54.840 -0.010 0.000 0.778 151 L CB -0.316 41.705 42.059 -0.065 0.000 0.928 151 L HN 0.323 nan 8.230 nan 0.000 0.446 152 L N -1.099 120.093 121.223 -0.052 0.000 2.416 152 L HA 0.033 4.373 4.340 -0.000 0.000 0.216 152 L C 1.868 178.708 176.870 -0.051 0.000 1.098 152 L CA 0.715 55.520 54.840 -0.059 0.000 0.840 152 L CB 0.006 42.030 42.059 -0.057 0.000 0.981 152 L HN 0.296 nan 8.230 nan 0.000 0.462 153 S N -1.565 114.111 115.700 -0.040 0.000 2.780 153 S HA 0.405 4.875 4.470 -0.000 0.000 0.248 153 S C 1.020 175.598 174.600 -0.037 0.000 1.036 153 S CA 0.235 58.412 58.200 -0.038 0.000 1.061 153 S CB 0.963 64.143 63.200 -0.034 0.000 1.037 153 S HN 0.229 nan 8.310 nan 0.000 0.584 154 A N 0.940 123.744 122.820 -0.026 0.000 2.826 154 A HA -0.242 4.078 4.320 -0.000 0.000 0.274 154 A C 0.203 177.781 177.584 -0.010 0.000 1.443 154 A CA 1.186 53.214 52.037 -0.015 0.000 0.833 154 A CB -2.571 16.391 19.000 -0.064 0.000 1.023 154 A HN 0.849 nan 8.150 nan 0.000 0.600 155 E N 0.155 120.351 120.200 -0.007 0.000 2.414 155 E HA 0.251 4.601 4.350 -0.000 0.000 0.263 155 E C 0.251 176.854 176.600 0.004 0.000 1.000 155 E CA 0.089 56.478 56.400 -0.018 0.000 0.914 155 E CB 0.297 29.986 29.700 -0.020 0.000 0.948 155 E HN 0.489 nan 8.360 nan 0.000 0.444 156 K N 3.471 123.850 120.400 -0.034 0.000 2.172 156 K HA 0.248 4.567 4.320 -0.000 0.000 0.276 156 K C -0.677 175.949 176.600 0.044 0.000 1.013 156 K CA -0.697 55.584 56.287 -0.009 0.000 0.913 156 K CB 0.905 33.254 32.500 -0.252 0.000 1.055 156 K HN 0.312 nan 8.250 nan 0.000 0.461 157 L N 3.491 124.812 121.223 0.163 0.000 2.265 157 L HA 0.233 4.573 4.340 -0.000 0.000 0.289 157 L C -0.006 177.031 176.870 0.280 0.000 1.033 157 L CA 0.083 55.020 54.840 0.161 0.000 0.814 157 L CB 1.036 43.180 42.059 0.142 0.000 1.203 157 L HN 0.750 nan 8.230 nan 0.000 0.423 158 T N 1.822 116.479 114.554 0.172 0.000 2.816 158 T HA 0.515 4.865 4.350 -0.000 0.000 0.282 158 T C 1.341 176.180 174.700 0.231 0.000 0.993 158 T CA -0.124 62.093 62.100 0.195 0.000 0.994 158 T CB 1.094 70.017 68.868 0.092 0.000 1.025 158 T HN 0.725 nan 8.240 nan 0.000 0.529 159 A N 0.614 123.564 122.820 0.218 0.000 1.883 159 A HA -0.105 4.214 4.320 -0.000 0.000 0.217 159 A C 2.368 180.033 177.584 0.135 0.000 1.186 159 A CA 1.408 53.572 52.037 0.211 0.000 0.624 159 A CB -0.973 18.114 19.000 0.145 0.000 0.822 159 A HN 0.899 nan 8.150 nan 0.000 0.444 160 E N -0.084 120.173 120.200 0.096 0.000 2.058 160 E HA -0.174 4.175 4.350 -0.000 0.000 0.194 160 E C 2.037 178.679 176.600 0.071 0.000 0.997 160 E CA 1.241 57.684 56.400 0.071 0.000 0.801 160 E CB -0.365 29.366 29.700 0.052 0.000 0.746 160 E HN 0.600 nan 8.360 nan 0.000 0.450 161 I N 0.705 121.301 120.570 0.043 0.000 2.394 161 I HA -0.145 4.024 4.170 -0.000 0.000 0.251 161 I C 2.398 178.527 176.117 0.019 0.000 1.136 161 I CA 0.800 62.095 61.300 -0.008 0.000 1.425 161 I CB -1.490 36.464 38.000 -0.078 0.000 1.079 161 I HN -0.077 nan 8.210 nan 0.000 0.425 162 A N 1.117 123.949 122.820 0.020 0.000 1.940 162 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 162 A C 2.348 179.921 177.584 -0.019 0.000 1.176 162 A CA 1.597 53.594 52.037 -0.066 0.000 0.631 162 A CB -0.834 18.100 19.000 -0.109 0.000 0.814 162 A HN 0.383 nan 8.150 nan 0.000 0.446 163 L N -0.878 120.370 121.223 0.042 0.000 2.027 163 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 163 L C 2.362 179.270 176.870 0.063 0.000 1.074 163 L CA 2.791 57.656 54.840 0.042 0.000 0.745 163 L CB -0.909 41.177 42.059 0.045 0.000 0.898 163 L HN 0.653 nan 8.230 nan 0.000 0.433 164 H N -1.175 117.883 119.070 -0.020 0.000 2.319 164 H HA -0.201 4.355 4.556 -0.000 0.000 0.297 164 H C 2.023 177.334 175.328 -0.029 0.000 1.097 164 H CA 2.344 58.380 56.048 -0.020 0.000 1.285 164 H CB -0.000 29.753 29.762 -0.015 0.000 1.368 164 H HN 0.549 nan 8.280 nan 0.000 0.495 165 T N -3.775 110.907 114.554 0.213 0.000 3.067 165 T HA 0.201 4.551 4.350 -0.000 0.000 0.261 165 T C 1.773 176.483 174.700 0.017 0.000 1.110 165 T CA 0.754 62.929 62.100 0.125 0.000 1.113 165 T CB 0.104 69.004 68.868 0.053 0.000 0.917 165 T HN 0.687 nan 8.240 nan 0.000 0.499 166 G N 0.962 109.758 108.800 -0.007 0.000 2.176 166 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.232 166 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.232 166 G C 0.681 175.544 174.900 -0.061 0.000 0.986 166 G CA 0.586 45.672 45.100 -0.024 0.000 0.643 166 G HN 0.536 nan 8.290 nan 0.000 0.522 167 M N 1.432 120.954 119.600 -0.130 0.000 2.106 167 M HA 0.371 4.851 4.480 -0.000 0.000 0.259 167 M C 1.571 177.751 176.300 -0.201 0.000 1.068 167 M CA 2.385 57.534 55.300 -0.250 0.000 1.100 167 M CB -0.390 31.910 32.600 -0.500 0.000 1.351 167 M HN 1.238 nan 8.290 nan 0.000 0.404 168 A N 0.177 122.922 122.820 -0.124 0.000 2.260 168 A HA 0.447 4.767 4.320 -0.000 0.000 0.314 168 A C 0.361 177.961 177.584 0.026 0.000 1.257 168 A CA -0.608 51.423 52.037 -0.010 0.000 0.871 168 A CB -0.036 18.987 19.000 0.039 0.000 1.166 168 A HN 0.618 nan 8.150 nan 0.000 0.522 169 N N 0.953 119.704 118.700 0.085 0.000 2.270 169 N HA 0.019 4.758 4.740 -0.000 0.000 0.181 169 N C 0.397 175.913 175.510 0.009 0.000 1.016 169 N CA 1.015 54.129 53.050 0.106 0.000 0.870 169 N CB 0.083 38.761 38.487 0.319 0.000 0.979 169 N HN 0.699 nan 8.380 nan 0.000 0.431 170 R N -0.406 120.111 120.500 0.029 0.000 2.680 170 R HA 0.379 4.719 4.340 -0.000 0.000 0.269 170 R C -1.436 174.878 176.300 0.023 0.000 1.026 170 R CA -0.742 55.338 56.100 -0.033 0.000 0.889 170 R CB 1.800 32.030 30.300 -0.117 0.000 1.241 170 R HN -0.097 nan 8.270 nan 0.000 0.463 171 I N 1.574 122.149 120.570 0.008 0.000 2.396 171 I HA 0.675 4.845 4.170 -0.000 0.000 0.292 171 I C 0.841 176.968 176.117 0.017 0.000 0.999 171 I CA 0.275 61.592 61.300 0.028 0.000 1.310 171 I CB 0.838 38.853 38.000 0.026 0.000 1.404 171 I HN 0.892 nan 8.210 nan 0.000 0.496 172 G N 4.471 113.290 108.800 0.031 0.000 2.333 172 G HA2 0.381 4.341 3.960 -0.000 0.000 0.288 172 G HA3 0.381 4.341 3.960 -0.000 0.000 0.288 172 G C -0.836 174.089 174.900 0.041 0.000 1.286 172 G CA -0.151 44.967 45.100 0.029 0.000 0.865 172 G HN 0.694 nan 8.290 nan 0.000 0.506 173 T N -1.758 112.822 114.554 0.043 0.000 2.919 173 T HA 0.567 4.917 4.350 -0.000 0.000 0.282 173 T C 1.377 176.112 174.700 0.058 0.000 1.020 173 T CA 0.125 62.252 62.100 0.045 0.000 0.994 173 T CB 1.569 70.459 68.868 0.036 0.000 1.180 173 T HN 1.282 nan 8.240 nan 0.000 0.566 174 L N 1.193 122.450 121.223 0.057 0.000 2.042 174 L HA 0.114 4.454 4.340 -0.000 0.000 0.210 174 L C 2.735 179.643 176.870 0.064 0.000 1.076 174 L CA 2.467 57.346 54.840 0.064 0.000 0.749 174 L CB -1.523 40.571 42.059 0.058 0.000 0.893 174 L HN 0.906 nan 8.230 nan 0.000 0.432 175 A N -0.748 122.104 122.820 0.053 0.000 1.940 175 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 175 A C 2.000 179.623 177.584 0.065 0.000 1.176 175 A CA 1.982 54.050 52.037 0.051 0.000 0.631 175 A CB -0.823 18.200 19.000 0.038 0.000 0.814 175 A HN 0.576 nan 8.150 nan 0.000 0.446 176 D N 0.046 120.487 120.400 0.068 0.000 2.097 176 D HA -0.047 4.593 4.640 -0.000 0.000 0.197 176 D C 2.284 178.672 176.300 0.146 0.000 0.984 176 D CA 1.518 55.566 54.000 0.081 0.000 0.826 176 D CB -0.512 40.321 40.800 0.055 0.000 0.973 176 D HN 0.427 nan 8.370 nan 0.000 0.460 177 A N 0.942 123.853 122.820 0.152 0.000 1.908 177 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 177 A C 2.142 179.823 177.584 0.161 0.000 1.181 177 A CA 1.511 53.665 52.037 0.196 0.000 0.627 177 A CB -0.631 18.451 19.000 0.137 0.000 0.818 177 A HN 0.226 nan 8.150 nan 0.000 0.445 178 Q N -0.862 119.005 119.800 0.112 0.000 2.119 178 Q HA -0.020 4.319 4.340 -0.000 0.000 0.201 178 Q C 2.401 178.460 176.000 0.099 0.000 0.972 178 Q CA 1.162 57.014 55.803 0.083 0.000 0.847 178 Q CB -0.335 28.440 28.738 0.060 0.000 0.903 178 Q HN 0.690 nan 8.270 nan 0.000 0.433 179 A N 0.156 123.048 122.820 0.120 0.000 1.930 179 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 179 A C 1.671 179.379 177.584 0.205 0.000 1.175 179 A CA 1.087 53.199 52.037 0.125 0.000 0.627 179 A CB -0.764 18.293 19.000 0.096 0.000 0.815 179 A HN 0.602 nan 8.150 nan 0.000 0.443 180 W N 0.713 122.021 121.300 0.013 0.000 2.409 180 W HA 0.062 4.722 4.660 -0.000 0.000 0.299 180 W C 2.423 178.950 176.519 0.014 0.000 1.203 180 W CA 1.058 58.410 57.345 0.012 0.000 1.298 180 W CB -0.639 28.828 29.460 0.012 0.000 1.127 180 W HN 0.353 nan 8.180 nan 0.000 0.528 181 A N 0.835 123.684 122.820 0.048 0.000 1.948 181 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 181 A C 2.179 179.750 177.584 -0.023 0.000 1.177 181 A CA 2.929 54.917 52.037 -0.082 0.000 0.636 181 A CB -1.370 17.600 19.000 -0.051 0.000 0.815 181 A HN 0.331 nan 8.150 nan 0.000 0.449 182 A N -0.180 122.663 122.820 0.038 0.000 1.858 182 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 182 A C 1.902 179.511 177.584 0.042 0.000 1.190 182 A CA 1.619 53.678 52.037 0.036 0.000 0.617 182 A CB -0.622 18.407 19.000 0.049 0.000 0.827 182 A HN 0.635 nan 8.150 nan 0.000 0.443 183 E N -0.249 120.001 120.200 0.084 0.000 2.070 183 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 183 E C 1.845 178.477 176.600 0.053 0.000 1.004 183 E CA 1.508 57.967 56.400 0.098 0.000 0.805 183 E CB -0.399 29.414 29.700 0.189 0.000 0.744 183 E HN 0.696 nan 8.360 nan 0.000 0.451 184 I N 1.099 121.666 120.570 -0.005 0.000 2.454 184 I HA -0.237 3.932 4.170 -0.000 0.000 0.254 184 I C 2.410 178.498 176.117 -0.048 0.000 1.156 184 I CA 0.695 61.950 61.300 -0.075 0.000 1.433 184 I CB -0.233 37.622 38.000 -0.240 0.000 1.082 184 I HN 0.086 nan 8.210 nan 0.000 0.432 185 A N 0.711 123.511 122.820 -0.032 0.000 2.067 185 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 185 A C 2.259 179.840 177.584 -0.005 0.000 1.158 185 A CA 1.197 53.222 52.037 -0.020 0.000 0.661 185 A CB -0.427 18.567 19.000 -0.011 0.000 0.801 185 A HN 0.369 nan 8.150 nan 0.000 0.452 186 R N -0.971 119.532 120.500 0.005 0.000 2.317 186 R HA 0.315 4.655 4.340 -0.000 0.000 0.208 186 R C -0.047 176.260 176.300 0.012 0.000 0.914 186 R CA -0.227 55.880 56.100 0.012 0.000 1.060 186 R CB -0.091 30.222 30.300 0.021 0.000 1.015 186 R HN 0.418 nan 8.270 nan 0.000 0.498 187 L N -0.105 121.123 121.223 0.009 0.000 2.488 187 L HA 0.372 4.712 4.340 -0.000 0.000 0.249 187 L C 0.446 177.319 176.870 0.006 0.000 1.151 187 L CA -0.916 53.931 54.840 0.011 0.000 0.806 187 L CB 0.376 42.443 42.059 0.013 0.000 1.261 187 L HN -0.037 nan 8.230 nan 0.000 0.484 188 A N 0.497 123.322 122.820 0.009 0.000 2.376 188 A HA 0.374 4.694 4.320 -0.000 0.000 0.298 188 A C -1.763 175.826 177.584 0.008 0.000 1.271 188 A CA -1.278 50.763 52.037 0.008 0.000 0.926 188 A CB -0.047 18.958 19.000 0.009 0.000 1.141 188 A HN 0.509 nan 8.150 nan 0.000 0.539 189 P HA -0.213 nan 4.420 nan 0.000 0.216 189 P C 1.419 178.729 177.300 0.016 0.000 1.153 189 P CA 1.145 64.248 63.100 0.005 0.000 0.858 189 P CB 0.045 31.747 31.700 0.002 0.000 0.789 190 L N -1.452 119.782 121.223 0.019 0.000 2.131 190 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 190 L C 2.468 179.369 176.870 0.053 0.000 1.092 190 L CA 1.429 56.288 54.840 0.031 0.000 0.759 190 L CB -1.087 40.983 42.059 0.018 0.000 0.903 190 L HN -0.033 nan 8.230 nan 0.000 0.435 191 A N 0.412 123.256 122.820 0.039 0.000 1.873 191 A HA -0.157 4.162 4.320 -0.000 0.000 0.215 191 A C 2.211 179.841 177.584 0.077 0.000 1.186 191 A CA 1.350 53.420 52.037 0.054 0.000 0.616 191 A CB -0.544 18.475 19.000 0.031 0.000 0.823 191 A HN 0.302 nan 8.150 nan 0.000 0.442 192 I N -0.545 120.051 120.570 0.043 0.000 2.142 192 I HA -0.337 3.833 4.170 -0.000 0.000 0.240 192 I C 2.844 178.981 176.117 0.034 0.000 1.078 192 I CA 1.743 63.059 61.300 0.026 0.000 1.343 192 I CB -0.410 37.588 38.000 -0.003 0.000 1.046 192 I HN 0.425 nan 8.210 nan 0.000 0.405 193 Q N -0.593 119.231 119.800 0.039 0.000 2.084 193 Q HA -0.294 4.046 4.340 -0.000 0.000 0.202 193 Q C 2.124 178.155 176.000 0.052 0.000 0.978 193 Q CA 2.041 57.865 55.803 0.035 0.000 0.844 193 Q CB -0.336 28.422 28.738 0.034 0.000 0.898 193 Q HN 0.585 nan 8.270 nan 0.000 0.426 194 H N 0.084 119.156 119.070 0.003 0.000 2.326 194 H HA -0.042 4.513 4.556 -0.000 0.000 0.301 194 H C 1.875 177.210 175.328 0.012 0.000 1.081 194 H CA 1.750 57.802 56.048 0.008 0.000 1.334 194 H CB -0.094 29.673 29.762 0.007 0.000 1.385 194 H HN 0.237 nan 8.280 nan 0.000 0.504 195 A N 1.004 123.835 122.820 0.018 0.000 1.902 195 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 195 A C 2.340 179.877 177.584 -0.080 0.000 1.181 195 A CA 1.803 53.817 52.037 -0.038 0.000 0.623 195 A CB -0.706 18.329 19.000 0.058 0.000 0.818 195 A HN 0.555 nan 8.150 nan 0.000 0.443 196 K N -0.707 119.668 120.400 -0.042 0.000 2.032 196 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 196 K C 2.296 178.872 176.600 -0.041 0.000 1.048 196 K CA 1.800 58.071 56.287 -0.027 0.000 0.927 196 K CB -0.170 32.322 32.500 -0.014 0.000 0.712 196 K HN 0.272 nan 8.250 nan 0.000 0.441 197 R N 0.624 121.079 120.500 -0.075 0.000 2.073 197 R HA -0.074 4.265 4.340 -0.000 0.000 0.234 197 R C 2.017 178.263 176.300 -0.091 0.000 1.134 197 R CA 1.651 57.708 56.100 -0.072 0.000 0.952 197 R CB -0.729 29.523 30.300 -0.081 0.000 0.850 197 R HN 0.125 nan 8.270 nan 0.000 0.433 198 V N 0.682 120.486 119.914 -0.183 0.000 2.343 198 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 198 V C 2.308 178.366 176.094 -0.061 0.000 1.051 198 V CA 1.898 64.105 62.300 -0.156 0.000 1.036 198 V CB -0.450 31.217 31.823 -0.259 0.000 0.654 198 V HN 0.282 nan 8.190 nan 0.000 0.451 199 L N 0.129 121.326 121.223 -0.044 0.000 2.093 199 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 199 L C 2.286 179.180 176.870 0.040 0.000 1.085 199 L CA 1.346 56.188 54.840 0.003 0.000 0.755 199 L CB -0.613 41.453 42.059 0.011 0.000 0.904 199 L HN 0.354 nan 8.230 nan 0.000 0.435 200 N N -0.465 118.265 118.700 0.050 0.000 2.459 200 N HA -0.109 4.631 4.740 -0.000 0.000 0.181 200 N C 0.392 175.965 175.510 0.106 0.000 1.046 200 N CA 0.843 53.958 53.050 0.109 0.000 0.904 200 N CB -0.142 38.401 38.487 0.094 0.000 0.964 200 N HN 0.238 nan 8.380 nan 0.000 0.444 201 D N 0.487 120.920 120.400 0.055 0.000 2.706 201 D HA -0.010 4.630 4.640 -0.000 0.000 0.236 201 D C 0.660 176.988 176.300 0.047 0.000 1.231 201 D CA 0.001 54.031 54.000 0.050 0.000 0.828 201 D CB -0.099 40.713 40.800 0.021 0.000 1.015 201 D HN 0.348 nan 8.370 nan 0.000 0.484 202 D N -0.548 119.887 120.400 0.057 0.000 2.363 202 D HA -0.029 4.611 4.640 -0.000 0.000 0.220 202 D C 1.528 177.859 176.300 0.052 0.000 0.994 202 D CA 0.738 54.765 54.000 0.044 0.000 0.890 202 D CB 0.227 41.048 40.800 0.034 0.000 0.906 202 D HN 0.271 nan 8.370 nan 0.000 0.530 203 G N -0.085 108.759 108.800 0.074 0.000 2.231 203 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.206 203 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.206 203 G C 1.307 176.267 174.900 0.099 0.000 0.996 203 G CA 0.409 45.560 45.100 0.084 0.000 0.645 203 G HN 0.693 nan 8.290 nan 0.000 0.498 204 A N 0.032 122.906 122.820 0.090 0.000 1.986 204 A HA 0.223 4.543 4.320 -0.000 0.000 0.220 204 A C 1.363 179.113 177.584 0.277 0.000 1.171 204 A CA 1.403 53.483 52.037 0.072 0.000 0.640 204 A CB -0.291 18.672 19.000 -0.061 0.000 0.811 204 A HN 0.885 nan 8.150 nan 0.000 0.451 205 I N 0.583 121.354 120.570 0.335 0.000 2.329 205 I HA 0.165 4.335 4.170 -0.000 0.000 0.295 205 I C 0.100 176.330 176.117 0.188 0.000 1.109 205 I CA 0.159 61.645 61.300 0.308 0.000 1.297 205 I CB 0.178 38.288 38.000 0.183 0.000 1.433 205 I HN 0.369 nan 8.210 nan 0.000 0.509 206 E N 6.577 126.889 120.200 0.186 0.000 2.290 206 E HA 0.210 4.560 4.350 -0.000 0.000 0.274 206 E C -0.979 175.713 176.600 0.153 0.000 0.889 206 E CA -0.743 55.757 56.400 0.167 0.000 0.760 206 E CB 1.675 31.484 29.700 0.182 0.000 1.206 206 E HN 0.511 nan 8.360 nan 0.000 0.419 207 E N 2.972 123.260 120.200 0.146 0.000 2.324 207 E HA 0.282 4.631 4.350 -0.000 0.000 0.271 207 E C -0.532 176.204 176.600 0.227 0.000 1.028 207 E CA -0.234 56.240 56.400 0.124 0.000 0.890 207 E CB 0.728 30.473 29.700 0.076 0.000 1.004 207 E HN 0.606 nan 8.360 nan 0.000 0.431 208 A N 5.123 128.047 122.820 0.172 0.000 2.600 208 A HA -0.136 4.184 4.320 -0.000 0.000 0.253 208 A C -0.450 177.313 177.584 0.299 0.000 0.997 208 A CA 0.253 52.438 52.037 0.247 0.000 0.820 208 A CB -0.152 18.891 19.000 0.073 0.000 0.888 208 A HN 0.535 nan 8.150 nan 0.000 0.508 209 W N 3.343 124.594 121.300 -0.082 0.000 2.079 209 W HA 0.344 5.004 4.660 -0.000 0.000 0.354 209 W C -1.547 174.797 176.519 -0.291 0.000 1.302 209 W CA -1.381 55.750 57.345 -0.357 0.000 1.281 209 W CB -0.836 28.153 29.460 -0.785 0.000 1.165 209 W HN 0.492 nan 8.180 nan 0.000 0.603 210 P HA -0.241 nan 4.420 nan 0.000 0.215 210 P C 1.437 178.762 177.300 0.042 0.000 1.157 210 P CA 3.318 66.430 63.100 0.020 0.000 0.874 210 P CB -0.056 31.643 31.700 -0.002 0.000 0.790 211 A N -1.290 121.549 122.820 0.031 0.000 2.015 211 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 211 A C 1.890 179.583 177.584 0.181 0.000 1.163 211 A CA 1.472 53.564 52.037 0.092 0.000 0.646 211 A CB -1.650 17.419 19.000 0.116 0.000 0.806 211 A HN 0.343 nan 8.150 nan 0.000 0.448 212 H N -0.680 118.468 119.070 0.130 0.000 2.333 212 H HA -0.074 4.482 4.556 -0.000 0.000 0.302 212 H C 2.187 177.603 175.328 0.146 0.000 1.075 212 H CA 1.280 57.388 56.048 0.099 0.000 1.348 212 H CB -0.003 29.784 29.762 0.042 0.000 1.393 212 H HN 0.500 nan 8.280 nan 0.000 0.509 213 K N 1.480 122.011 120.400 0.219 0.000 2.032 213 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 213 K C 2.261 178.988 176.600 0.211 0.000 1.048 213 K CA 1.964 58.344 56.287 0.156 0.000 0.927 213 K CB -0.011 32.527 32.500 0.064 0.000 0.712 213 K HN 0.376 nan 8.250 nan 0.000 0.441 214 E N 0.601 120.898 120.200 0.162 0.000 2.077 214 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 214 E C 2.149 178.848 176.600 0.165 0.000 0.989 214 E CA 1.197 57.682 56.400 0.143 0.000 0.800 214 E CB -0.152 29.608 29.700 0.101 0.000 0.746 214 E HN 0.390 nan 8.360 nan 0.000 0.452 215 L N 0.068 121.398 121.223 0.177 0.000 2.093 215 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 215 L C 2.406 179.391 176.870 0.191 0.000 1.085 215 L CA 1.077 56.007 54.840 0.150 0.000 0.755 215 L CB -0.377 41.756 42.059 0.123 0.000 0.904 215 L HN 0.242 nan 8.230 nan 0.000 0.435 216 F N 0.981 121.007 119.950 0.127 0.000 2.095 216 F HA -0.288 4.238 4.527 -0.000 0.000 0.298 216 F C 2.217 178.171 175.800 0.257 0.000 1.104 216 F CA 1.891 60.007 58.000 0.193 0.000 1.232 216 F CB -0.090 39.008 39.000 0.162 0.000 0.987 216 F HN 0.137 nan 8.300 nan 0.000 0.475 217 D N 0.280 120.947 120.400 0.445 0.000 2.144 217 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 217 D C 2.145 178.553 176.300 0.179 0.000 0.978 217 D CA 1.161 55.348 54.000 0.312 0.000 0.833 217 D CB -0.346 40.601 40.800 0.244 0.000 0.961 217 D HN 0.321 nan 8.370 nan 0.000 0.470 218 K N 0.600 121.078 120.400 0.129 0.000 2.057 218 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 218 K C 2.089 178.698 176.600 0.014 0.000 1.049 218 K CA 1.191 57.518 56.287 0.066 0.000 0.931 218 K CB -0.041 32.489 32.500 0.049 0.000 0.714 218 K HN 0.022 nan 8.250 nan 0.000 0.440 219 A N 0.216 123.019 122.820 -0.028 0.000 1.858 219 A HA -0.176 4.143 4.320 -0.000 0.000 0.216 219 A C 1.833 179.285 177.584 -0.220 0.000 1.190 219 A CA 1.408 53.343 52.037 -0.170 0.000 0.617 219 A CB -1.007 17.834 19.000 -0.266 0.000 0.827 219 A HN 0.459 nan 8.150 nan 0.000 0.443 220 W N -0.329 120.845 121.300 -0.210 0.000 2.402 220 W HA 0.081 4.741 4.660 -0.000 0.000 0.286 220 W C 2.314 178.790 176.519 -0.071 0.000 1.221 220 W CA 1.114 58.356 57.345 -0.171 0.000 1.257 220 W CB -0.257 29.063 29.460 -0.234 0.000 1.120 220 W HN 0.387 nan 8.180 nan 0.000 0.551 221 G N -0.533 108.361 108.800 0.157 0.000 3.088 221 G HA2 0.021 3.981 3.960 -0.000 0.000 0.212 221 G HA3 0.021 3.981 3.960 -0.000 0.000 0.212 221 G C 0.452 175.382 174.900 0.050 0.000 1.173 221 G CA 0.286 45.450 45.100 0.107 0.000 0.779 221 G HN 0.099 nan 8.290 nan 0.000 0.540 222 S N -0.865 114.839 115.700 0.006 0.000 2.617 222 S HA 0.266 4.736 4.470 -0.000 0.000 0.269 222 S C 1.133 175.734 174.600 0.001 0.000 1.292 222 S CA -0.348 57.846 58.200 -0.010 0.000 1.010 222 S CB 1.946 65.112 63.200 -0.058 0.000 0.944 222 S HN 0.064 nan 8.310 nan 0.000 0.536 223 Q N 0.781 120.592 119.800 0.018 0.000 2.167 223 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 223 Q C 1.132 177.169 176.000 0.062 0.000 0.970 223 Q CA 1.882 57.707 55.803 0.036 0.000 0.855 223 Q CB -0.603 28.159 28.738 0.039 0.000 0.911 223 Q HN 0.839 nan 8.270 nan 0.000 0.438 224 D N -0.869 119.575 120.400 0.073 0.000 2.190 224 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 224 D C 1.722 178.116 176.300 0.156 0.000 0.992 224 D CA 1.246 55.353 54.000 0.177 0.000 0.854 224 D CB -0.086 40.718 40.800 0.007 0.000 0.936 224 D HN 0.170 nan 8.370 nan 0.000 0.462 225 V N 1.179 121.097 119.914 0.007 0.000 2.332 225 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 225 V C 2.365 178.480 176.094 0.036 0.000 1.055 225 V CA 1.022 63.305 62.300 -0.028 0.000 1.038 225 V CB -0.219 31.532 31.823 -0.119 0.000 0.651 225 V HN 0.206 nan 8.190 nan 0.000 0.450 226 I N 0.202 120.799 120.570 0.045 0.000 2.286 226 I HA -0.134 4.035 4.170 -0.000 0.000 0.245 226 I C 2.561 178.713 176.117 0.057 0.000 1.104 226 I CA 1.583 62.907 61.300 0.040 0.000 1.397 226 I CB -1.163 36.856 38.000 0.032 0.000 1.072 226 I HN 0.425 nan 8.210 nan 0.000 0.417 227 E N 1.821 122.076 120.200 0.092 0.000 2.153 227 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 227 E C 2.168 178.805 176.600 0.062 0.000 0.988 227 E CA 1.621 58.060 56.400 0.065 0.000 0.811 227 E CB -0.116 29.627 29.700 0.072 0.000 0.746 227 E HN 0.368 nan 8.360 nan 0.000 0.466 228 A N 0.329 123.269 122.820 0.200 0.000 1.902 228 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 228 A C 2.161 179.815 177.584 0.118 0.000 1.181 228 A CA 1.734 53.903 52.037 0.220 0.000 0.623 228 A CB -0.566 18.686 19.000 0.419 0.000 0.818 228 A HN 0.397 nan 8.150 nan 0.000 0.443 229 Q N -0.592 119.249 119.800 0.069 0.000 2.079 229 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 229 Q C 2.126 178.132 176.000 0.011 0.000 0.974 229 Q CA 1.524 57.338 55.803 0.018 0.000 0.840 229 Q CB -0.321 28.411 28.738 -0.011 0.000 0.898 229 Q HN 0.471 nan 8.270 nan 0.000 0.430 230 V N 1.092 121.011 119.914 0.009 0.000 2.343 230 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 230 V C 2.296 178.382 176.094 -0.014 0.000 1.051 230 V CA 1.762 64.059 62.300 -0.004 0.000 1.036 230 V CB -1.016 30.804 31.823 -0.005 0.000 0.654 230 V HN 0.407 nan 8.190 nan 0.000 0.451 231 A N 0.400 123.204 122.820 -0.026 0.000 1.892 231 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 231 A C 2.544 180.117 177.584 -0.019 0.000 1.188 231 A CA 3.119 55.129 52.037 -0.046 0.000 0.631 231 A CB -0.849 18.093 19.000 -0.098 0.000 0.822 231 A HN 0.523 nan 8.150 nan 0.000 0.447 232 R N -0.842 119.664 120.500 0.009 0.000 2.094 232 R HA -0.094 4.246 4.340 -0.000 0.000 0.239 232 R C 2.211 178.515 176.300 0.006 0.000 1.137 232 R CA 2.233 58.346 56.100 0.022 0.000 0.943 232 R CB -1.259 29.067 30.300 0.043 0.000 0.850 232 R HN 0.671 nan 8.270 nan 0.000 0.433 233 M N 0.086 119.686 119.600 0.001 0.000 2.213 233 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 233 M C 1.817 178.113 176.300 -0.007 0.000 1.062 233 M CA 1.667 56.965 55.300 -0.003 0.000 1.105 233 M CB 0.050 32.647 32.600 -0.006 0.000 1.385 233 M HN 0.489 nan 8.290 nan 0.000 0.417 234 E N 0.132 120.325 120.200 -0.011 0.000 2.502 234 E HA -0.010 4.339 4.350 -0.000 0.000 0.194 234 E C -0.281 176.310 176.600 -0.015 0.000 1.062 234 E CA -0.011 56.380 56.400 -0.015 0.000 0.867 234 E CB 0.112 29.800 29.700 -0.020 0.000 0.888 234 E HN 0.276 nan 8.360 nan 0.000 0.510 235 K N 0.851 121.244 120.400 -0.012 0.000 3.148 235 K HA -0.253 4.067 4.320 -0.000 0.000 0.267 235 K C -0.371 176.218 176.600 -0.019 0.000 0.996 235 K CA 0.702 56.983 56.287 -0.011 0.000 0.737 235 K CB -1.422 31.073 32.500 -0.008 0.000 1.308 235 K HN 0.281 nan 8.250 nan 0.000 0.470 236 R N -1.762 118.721 120.500 -0.028 0.000 2.817 236 R HA 0.627 4.967 4.340 -0.000 0.000 0.268 236 R C -3.179 173.086 176.300 -0.058 0.000 1.027 236 R CA -2.155 53.921 56.100 -0.040 0.000 0.928 236 R CB 0.956 31.230 30.300 -0.044 0.000 1.228 236 R HN -0.249 nan 8.270 nan 0.000 0.469 237 P HA 0.238 nan 4.420 nan 0.000 0.275 237 P C -2.392 174.807 177.300 -0.169 0.000 1.227 237 P CA -1.258 61.779 63.100 -0.103 0.000 0.781 237 P CB 0.224 31.870 31.700 -0.089 0.000 0.906 238 P HA 0.196 nan 4.420 nan 0.000 0.272 238 P C -0.602 176.403 177.300 -0.492 0.000 1.223 238 P CA -0.008 62.803 63.100 -0.482 0.000 0.784 238 P CB 0.266 31.434 31.700 -0.886 0.000 0.923 239 K N 2.905 123.047 120.400 -0.429 0.000 2.530 239 K HA 0.393 4.713 4.320 -0.000 0.000 0.230 239 K C -0.609 175.873 176.600 -0.195 0.000 1.002 239 K CA -0.610 55.527 56.287 -0.249 0.000 1.014 239 K CB -0.328 32.096 32.500 -0.126 0.000 1.286 239 K HN 0.270 nan 8.250 nan 0.000 0.480 240 F N 1.027 120.967 119.950 -0.018 0.000 2.382 240 F HA 0.311 4.838 4.527 -0.000 0.000 0.331 240 F C 1.581 177.370 175.800 -0.018 0.000 1.121 240 F CA -0.156 57.832 58.000 -0.021 0.000 1.183 240 F CB 1.936 40.919 39.000 -0.029 0.000 1.207 240 F HN 0.486 nan 8.300 nan 0.000 0.555 241 Q N 0.990 120.922 119.800 0.219 0.000 2.211 241 Q HA 0.209 4.549 4.340 -0.000 0.000 0.242 241 Q C 1.350 177.390 176.000 0.067 0.000 0.825 241 Q CA 0.657 56.523 55.803 0.105 0.000 0.951 241 Q CB 0.827 29.609 28.738 0.073 0.000 1.130 241 Q HN 1.020 nan 8.270 nan 0.000 0.496 242 G N 1.112 109.943 108.800 0.052 0.000 2.176 242 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.252 242 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.252 242 G C 0.198 175.094 174.900 -0.006 0.000 1.024 242 G CA 0.538 45.633 45.100 -0.007 0.000 0.755 242 G HN 0.644 nan 8.290 nan 0.000 0.507 243 A N 0.000 122.825 122.820 0.009 0.000 2.254 243 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 243 A CA 0.000 52.042 52.037 0.009 0.000 0.836 243 A CB 0.000 19.012 19.000 0.020 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486