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 3gg9_1_B DATA FIRST_RESID 11 DATA SEQUENCE SLKIAVLDDY QDAVRKLDCF SLLQDHEVKV FNNTVKGVGQ LAARVADVEA DATA SEQUENCE LVLIRERTRV TRQLLDRLPK LKIISQTGRV SRDAGGHIDL EACTDKGVVV DATA SEQUENCE LEGKGSPVAP AELTWALVMA AQRRIPQYVA SLKHGAWQQS GLKSTTMPPN DATA SEQUENCE FGIGRVLKGQ TLGIFGYGKI GQLVAGYGRA FGMNVLVWGR ENSKERARAD DATA SEQUENCE GFAVAESKDA LFEQSDVLSV HLRLNDETRS IITVADLTRM KPTALFVNTS DATA SEQUENCE RAELVEENGM VTALNRGRPG MAAIDVFETE PILQGHTLLR MENCICTPHI DATA SEQUENCE GYVERESYEM YFGIAFQNIL DILQGNVDSV ANPTALAPAL IR 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.712 174.600 0.187 0.000 1.055 11 S CA 0.000 58.243 58.200 0.071 0.000 1.107 11 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 12 L N 3.673 125.123 121.223 0.378 0.000 2.375 12 L HA 0.602 4.942 4.340 -0.000 0.000 0.268 12 L C 0.399 177.317 176.870 0.080 0.000 1.058 12 L CA -0.974 53.931 54.840 0.108 0.000 0.803 12 L CB 1.112 43.125 42.059 -0.076 0.000 1.212 12 L HN 0.447 nan 8.230 nan 0.000 0.451 13 K N 2.301 122.713 120.400 0.020 0.000 2.172 13 K HA 0.596 4.916 4.320 -0.000 0.000 0.276 13 K C -0.940 175.643 176.600 -0.028 0.000 1.013 13 K CA -0.255 56.035 56.287 0.004 0.000 0.913 13 K CB 1.365 33.874 32.500 0.015 0.000 1.055 13 K HN 0.389 nan 8.250 nan 0.000 0.461 14 I N 1.897 122.442 120.570 -0.042 0.000 2.509 14 I HA 0.386 4.556 4.170 -0.000 0.000 0.293 14 I C -0.533 175.586 176.117 0.003 0.000 1.020 14 I CA -0.885 60.381 61.300 -0.057 0.000 1.088 14 I CB 2.089 39.996 38.000 -0.156 0.000 1.267 14 I HN 0.588 nan 8.210 nan 0.000 0.430 15 A N 5.844 128.698 122.820 0.057 0.000 2.337 15 A HA 0.853 5.173 4.320 -0.000 0.000 0.329 15 A C -0.871 176.806 177.584 0.155 0.000 1.146 15 A CA -0.544 51.573 52.037 0.134 0.000 0.800 15 A CB 1.496 20.637 19.000 0.235 0.000 1.220 15 A HN 0.433 nan 8.150 nan 0.000 0.472 16 V N 3.382 123.405 119.914 0.182 0.000 2.448 16 V HA 0.408 4.528 4.120 -0.000 0.000 0.295 16 V C -0.156 176.080 176.094 0.237 0.000 1.025 16 V CA -0.297 62.126 62.300 0.205 0.000 0.859 16 V CB 1.159 33.103 31.823 0.202 0.000 0.988 16 V HN 0.799 nan 8.190 nan 0.000 0.431 17 L N 3.350 124.689 121.223 0.193 0.000 2.352 17 L HA 0.613 4.953 4.340 -0.000 0.000 0.269 17 L C 0.452 177.345 176.870 0.038 0.000 1.034 17 L CA -0.620 54.311 54.840 0.152 0.000 0.806 17 L CB 1.009 43.116 42.059 0.081 0.000 1.244 17 L HN 0.683 nan 8.230 nan 0.000 0.447 18 D N 0.245 120.615 120.400 -0.050 0.000 2.981 18 D HA -0.185 4.455 4.640 -0.000 0.000 0.223 18 D C -0.204 175.739 176.300 -0.595 0.000 1.151 18 D CA 0.860 54.665 54.000 -0.325 0.000 0.827 18 D CB -1.072 39.606 40.800 -0.204 0.000 1.101 18 D HN 0.637 nan 8.370 nan 0.000 0.426 19 D N -0.228 119.986 120.400 -0.311 0.000 2.524 19 D HA 0.154 4.794 4.640 -0.000 0.000 0.222 19 D C 1.139 177.343 176.300 -0.160 0.000 1.142 19 D CA -0.480 53.396 54.000 -0.207 0.000 0.973 19 D CB -0.157 40.594 40.800 -0.082 0.000 1.025 19 D HN 0.056 nan 8.370 nan 0.000 0.519 20 Y N 1.350 121.705 120.300 0.092 0.000 2.151 20 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 20 Y C 1.917 177.842 175.900 0.042 0.000 1.166 20 Y CA 1.211 59.349 58.100 0.064 0.000 1.163 20 Y CB -0.431 38.065 38.460 0.059 0.000 0.974 20 Y HN 0.441 nan 8.280 nan 0.000 0.511 21 Q N -0.280 119.627 119.800 0.179 0.000 2.246 21 Q HA 0.040 4.380 4.340 -0.000 0.000 0.202 21 Q C -0.263 175.757 176.000 0.033 0.000 0.883 21 Q CA 0.275 56.133 55.803 0.092 0.000 0.952 21 Q CB 0.180 28.959 28.738 0.069 0.000 1.078 21 Q HN 0.254 nan 8.270 nan 0.000 0.493 22 D N -0.586 119.822 120.400 0.013 0.000 2.689 22 D HA -0.234 4.406 4.640 -0.000 0.000 0.237 22 D C 0.430 176.686 176.300 -0.074 0.000 1.148 22 D CA 0.743 54.714 54.000 -0.049 0.000 0.656 22 D CB -0.772 39.995 40.800 -0.055 0.000 1.050 22 D HN 0.451 nan 8.370 nan 0.000 0.426 23 A N -0.974 121.827 122.820 -0.031 0.000 1.984 23 A HA 0.105 4.425 4.320 -0.000 0.000 0.214 23 A C 2.366 179.890 177.584 -0.101 0.000 1.173 23 A CA 1.002 53.029 52.037 -0.017 0.000 0.673 23 A CB 0.029 19.082 19.000 0.090 0.000 0.830 23 A HN 0.286 nan 8.150 nan 0.000 0.453 24 V N 1.530 121.312 119.914 -0.219 0.000 2.343 24 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 24 V C 2.635 178.430 176.094 -0.498 0.000 1.051 24 V CA 2.336 64.386 62.300 -0.417 0.000 1.036 24 V CB -0.947 30.553 31.823 -0.538 0.000 0.654 24 V HN 0.835 nan 8.190 nan 0.000 0.451 25 R N 0.555 120.607 120.500 -0.746 0.000 2.280 25 R HA -0.072 4.268 4.340 -0.000 0.000 0.207 25 R C 1.772 177.685 176.300 -0.644 0.000 1.043 25 R CA 1.146 56.433 56.100 -1.354 0.000 1.006 25 R CB -0.312 29.383 30.300 -1.008 0.000 0.885 25 R HN 0.324 nan 8.270 nan 0.000 0.467 26 K N 0.544 120.753 120.400 -0.318 0.000 2.393 26 K HA 0.239 4.559 4.320 -0.000 0.000 0.193 26 K C -0.018 176.560 176.600 -0.036 0.000 1.026 26 K CA -0.026 56.181 56.287 -0.134 0.000 1.064 26 K CB 0.391 32.837 32.500 -0.091 0.000 0.833 26 K HN 0.080 nan 8.250 nan 0.000 0.521 27 L N 1.343 122.558 121.223 -0.014 0.000 2.456 27 L HA -0.028 4.312 4.340 -0.000 0.000 0.272 27 L C 1.220 178.182 176.870 0.154 0.000 1.189 27 L CA -0.140 54.753 54.840 0.087 0.000 0.846 27 L CB 0.579 42.704 42.059 0.109 0.000 1.111 27 L HN 0.112 nan 8.230 nan 0.000 0.475 28 D N 1.290 121.768 120.400 0.130 0.000 2.133 28 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 28 D C 2.011 178.417 176.300 0.177 0.000 0.997 28 D CA 1.863 55.942 54.000 0.132 0.000 0.840 28 D CB 0.151 41.011 40.800 0.099 0.000 0.947 28 D HN 0.812 nan 8.370 nan 0.000 0.452 29 C N -0.762 118.659 119.300 0.202 0.000 2.449 29 C HA 0.052 4.512 4.460 -0.000 0.000 0.283 29 C C 2.453 177.689 174.990 0.410 0.000 1.453 29 C CA -0.570 58.596 59.018 0.246 0.000 1.779 29 C CB -1.991 25.860 27.740 0.185 0.000 1.779 29 C HN 0.248 nan 8.230 nan 0.000 0.546 30 F N 2.876 122.987 119.950 0.268 0.000 2.202 30 F HA -0.084 4.442 4.527 -0.000 0.000 0.301 30 F C 2.408 178.282 175.800 0.124 0.000 1.082 30 F CA 1.795 59.960 58.000 0.275 0.000 1.313 30 F CB -0.433 38.653 39.000 0.143 0.000 1.024 30 F HN 0.211 nan 8.300 nan 0.000 0.495 31 S N 0.420 116.214 115.700 0.157 0.000 2.500 31 S HA -0.123 4.347 4.470 -0.000 0.000 0.239 31 S C 2.061 176.650 174.600 -0.019 0.000 0.989 31 S CA 0.705 58.925 58.200 0.034 0.000 0.951 31 S CB -0.472 62.774 63.200 0.076 0.000 0.759 31 S HN 0.382 nan 8.310 nan 0.000 0.523 32 L N 0.623 121.866 121.223 0.034 0.000 2.187 32 L HA -0.065 4.275 4.340 -0.000 0.000 0.213 32 L C 1.381 178.215 176.870 -0.059 0.000 1.100 32 L CA 1.010 55.872 54.840 0.037 0.000 0.765 32 L CB -0.393 41.765 42.059 0.165 0.000 0.904 32 L HN 0.341 nan 8.230 nan 0.000 0.437 33 L N -0.211 120.864 121.223 -0.246 0.000 2.653 33 L HA 0.017 4.357 4.340 -0.000 0.000 0.231 33 L C 2.243 178.978 176.870 -0.225 0.000 1.153 33 L CA -0.116 54.548 54.840 -0.293 0.000 0.933 33 L CB -0.297 41.334 42.059 -0.713 0.000 1.175 33 L HN 0.376 nan 8.230 nan 0.000 0.473 34 Q N -0.400 119.291 119.800 -0.181 0.000 2.234 34 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 34 Q C 0.506 176.411 176.000 -0.158 0.000 0.980 34 Q CA 1.687 57.403 55.803 -0.145 0.000 0.869 34 Q CB -0.182 28.504 28.738 -0.085 0.000 0.912 34 Q HN 0.372 nan 8.270 nan 0.000 0.436 35 D N 0.132 120.395 120.400 -0.229 0.000 2.349 35 D HA 0.047 4.687 4.640 -0.000 0.000 0.224 35 D C -0.102 175.875 176.300 -0.538 0.000 1.029 35 D CA 0.449 54.223 54.000 -0.377 0.000 0.879 35 D CB 0.152 40.674 40.800 -0.463 0.000 0.906 35 D HN 0.373 nan 8.370 nan 0.000 0.528 36 H N 0.031 119.021 119.070 -0.134 0.000 2.747 36 H HA 0.298 4.854 4.556 -0.000 0.000 0.371 36 H C -0.143 175.104 175.328 -0.136 0.000 1.161 36 H CA -0.533 55.435 56.048 -0.133 0.000 1.167 36 H CB 1.439 31.102 29.762 -0.166 0.000 1.732 36 H HN -0.095 nan 8.280 nan 0.000 0.544 37 E N 1.780 122.002 120.200 0.036 0.000 2.180 37 E HA 0.271 4.621 4.350 -0.000 0.000 0.283 37 E C -0.756 175.828 176.600 -0.025 0.000 1.061 37 E CA -0.377 56.019 56.400 -0.006 0.000 0.861 37 E CB 0.930 30.631 29.700 0.002 0.000 1.056 37 E HN 0.160 nan 8.360 nan 0.000 0.407 38 V N 4.191 124.082 119.914 -0.038 0.000 2.495 38 V HA 0.294 4.414 4.120 -0.000 0.000 0.298 38 V C -0.224 175.872 176.094 0.004 0.000 1.031 38 V CA -0.840 61.440 62.300 -0.034 0.000 0.871 38 V CB 1.728 33.500 31.823 -0.086 0.000 0.988 38 V HN 0.451 nan 8.190 nan 0.000 0.432 39 K N 3.822 124.202 120.400 -0.034 0.000 2.323 39 K HA 0.704 5.024 4.320 -0.000 0.000 0.259 39 K C -1.408 175.071 176.600 -0.201 0.000 0.947 39 K CA -0.443 55.751 56.287 -0.155 0.000 0.819 39 K CB 1.803 34.183 32.500 -0.199 0.000 1.109 39 K HN 0.419 nan 8.250 nan 0.000 0.429 40 V N 5.748 125.487 119.914 -0.291 0.000 2.448 40 V HA 0.515 4.635 4.120 -0.000 0.000 0.295 40 V C -0.750 175.114 176.094 -0.384 0.000 1.025 40 V CA -0.721 61.451 62.300 -0.212 0.000 0.859 40 V CB 0.860 32.606 31.823 -0.128 0.000 0.988 40 V HN 0.610 nan 8.190 nan 0.000 0.431 41 F N 2.659 122.598 119.950 -0.019 0.000 2.397 41 F HA 0.438 4.965 4.527 -0.000 0.000 0.331 41 F C 1.111 176.873 175.800 -0.062 0.000 1.090 41 F CA -0.396 57.587 58.000 -0.028 0.000 1.065 41 F CB 1.118 40.108 39.000 -0.016 0.000 1.184 41 F HN 0.470 nan 8.300 nan 0.000 0.499 42 N N 0.966 119.747 118.700 0.134 0.000 2.234 42 N HA 0.123 4.863 4.740 -0.000 0.000 0.227 42 N C -1.164 174.401 175.510 0.091 0.000 1.151 42 N CA -0.348 52.733 53.050 0.050 0.000 0.865 42 N CB 0.139 38.654 38.487 0.047 0.000 1.066 42 N HN 0.596 nan 8.380 nan 0.000 0.515 43 N N -1.424 117.340 118.700 0.107 0.000 2.853 43 N HA 0.314 5.054 4.740 -0.000 0.000 0.258 43 N C -1.423 174.158 175.510 0.118 0.000 1.444 43 N CA -0.619 52.538 53.050 0.178 0.000 0.837 43 N CB 0.963 39.557 38.487 0.179 0.000 1.489 43 N HN -0.324 nan 8.380 nan 0.000 0.529 44 T N 0.145 114.823 114.554 0.206 0.000 2.824 44 T HA 0.640 4.990 4.350 -0.000 0.000 0.280 44 T C -0.498 174.250 174.700 0.079 0.000 0.995 44 T CA -0.591 61.593 62.100 0.140 0.000 1.009 44 T CB 0.725 69.741 68.868 0.246 0.000 0.955 44 T HN 0.582 nan 8.240 nan 0.000 0.452 45 V N 1.668 121.595 119.914 0.022 0.000 2.680 45 V HA 0.639 4.759 4.120 -0.000 0.000 0.309 45 V C 0.238 176.336 176.094 0.006 0.000 1.052 45 V CA -0.872 61.429 62.300 0.003 0.000 0.908 45 V CB 2.054 33.852 31.823 -0.042 0.000 1.001 45 V HN 0.810 nan 8.190 nan 0.000 0.431 46 K N 2.596 123.004 120.400 0.014 0.000 2.370 46 K HA 0.310 4.630 4.320 -0.000 0.000 0.194 46 K C 1.079 177.684 176.600 0.010 0.000 1.070 46 K CA 0.507 56.806 56.287 0.021 0.000 0.998 46 K CB 0.894 33.413 32.500 0.033 0.000 0.911 46 K HN 0.920 nan 8.250 nan 0.000 0.533 47 G N 1.473 110.273 108.800 0.001 0.000 2.365 47 G HA2 0.031 3.991 3.960 -0.000 0.000 0.249 47 G HA3 0.031 3.991 3.960 -0.000 0.000 0.249 47 G C 0.949 175.842 174.900 -0.011 0.000 1.288 47 G CA -0.346 44.752 45.100 -0.003 0.000 0.887 47 G HN 0.016 nan 8.290 nan 0.000 0.524 48 V N 3.323 123.233 119.914 -0.006 0.000 2.380 48 V HA -0.135 3.985 4.120 -0.000 0.000 0.251 48 V C 2.487 178.570 176.094 -0.018 0.000 1.063 48 V CA 3.145 65.439 62.300 -0.010 0.000 1.055 48 V CB -0.698 31.123 31.823 -0.004 0.000 0.657 48 V HN 0.780 nan 8.190 nan 0.000 0.455 49 G N -1.775 107.015 108.800 -0.017 0.000 2.430 49 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 49 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 49 G C 1.393 176.273 174.900 -0.033 0.000 1.146 49 G CA 0.718 45.806 45.100 -0.020 0.000 0.793 49 G HN 0.600 nan 8.290 nan 0.000 0.537 50 Q N -0.222 119.555 119.800 -0.039 0.000 2.084 50 Q HA 0.057 4.397 4.340 -0.000 0.000 0.202 50 Q C 2.561 178.497 176.000 -0.105 0.000 0.978 50 Q CA 0.854 56.620 55.803 -0.063 0.000 0.844 50 Q CB -0.230 28.477 28.738 -0.052 0.000 0.898 50 Q HN 0.409 nan 8.270 nan 0.000 0.426 51 L N 0.065 121.237 121.223 -0.086 0.000 2.056 51 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 51 L C 2.498 179.311 176.870 -0.095 0.000 1.078 51 L CA 0.856 55.632 54.840 -0.105 0.000 0.749 51 L CB -0.508 41.515 42.059 -0.059 0.000 0.901 51 L HN 0.211 nan 8.230 nan 0.000 0.433 52 A N 0.021 122.806 122.820 -0.059 0.000 1.933 52 A HA -0.160 4.159 4.320 -0.000 0.000 0.218 52 A C 2.503 180.061 177.584 -0.043 0.000 1.175 52 A CA 1.600 53.614 52.037 -0.039 0.000 0.628 52 A CB -0.684 18.302 19.000 -0.023 0.000 0.814 52 A HN 0.393 nan 8.150 nan 0.000 0.444 53 A N -0.357 122.430 122.820 -0.055 0.000 2.019 53 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 53 A C 2.232 179.779 177.584 -0.062 0.000 1.164 53 A CA 1.543 53.552 52.037 -0.046 0.000 0.644 53 A CB -0.375 18.598 19.000 -0.045 0.000 0.805 53 A HN 0.572 nan 8.150 nan 0.000 0.449 54 R N -1.287 119.114 120.500 -0.166 0.000 2.173 54 R HA 0.083 4.423 4.340 -0.000 0.000 0.208 54 R C 1.433 177.708 176.300 -0.042 0.000 1.035 54 R CA 1.127 57.054 56.100 -0.289 0.000 1.004 54 R CB 0.030 29.791 30.300 -0.899 0.000 0.917 54 R HN 0.397 nan 8.270 nan 0.000 0.462 55 V N 0.040 119.932 119.914 -0.037 0.000 3.565 55 V HA 0.125 4.245 4.120 -0.000 0.000 0.260 55 V C 2.005 178.116 176.094 0.029 0.000 1.231 55 V CA 0.906 63.218 62.300 0.020 0.000 1.100 55 V CB 0.588 32.411 31.823 -0.001 0.000 0.807 55 V HN 0.238 nan 8.190 nan 0.000 0.454 56 A N 0.426 123.257 122.820 0.018 0.000 1.978 56 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 56 A C 1.914 179.513 177.584 0.026 0.000 1.170 56 A CA 2.186 54.233 52.037 0.017 0.000 0.636 56 A CB -0.458 18.549 19.000 0.011 0.000 0.810 56 A HN 0.525 nan 8.150 nan 0.000 0.448 57 D N -0.899 119.525 120.400 0.041 0.000 2.355 57 D HA 0.049 4.689 4.640 -0.000 0.000 0.218 57 D C 0.618 176.939 176.300 0.035 0.000 1.004 57 D CA 0.863 54.888 54.000 0.040 0.000 0.880 57 D CB 0.014 40.848 40.800 0.056 0.000 0.911 57 D HN 0.358 nan 8.370 nan 0.000 0.528 58 V N -2.394 117.541 119.914 0.035 0.000 2.919 58 V HA 0.540 4.660 4.120 -0.000 0.000 0.316 58 V C 0.555 176.655 176.094 0.011 0.000 1.077 58 V CA -0.623 61.692 62.300 0.026 0.000 0.977 58 V CB 2.051 33.898 31.823 0.039 0.000 1.039 58 V HN -0.217 nan 8.190 nan 0.000 0.441 59 E N 2.151 122.349 120.200 -0.003 0.000 2.364 59 E HA 0.529 4.879 4.350 -0.000 0.000 0.196 59 E C 0.600 177.187 176.600 -0.023 0.000 0.990 59 E CA 0.860 57.252 56.400 -0.012 0.000 0.886 59 E CB 0.807 30.498 29.700 -0.016 0.000 0.866 59 E HN 1.035 nan 8.360 nan 0.000 0.493 60 A N 1.089 123.890 122.820 -0.031 0.000 2.343 60 A HA 0.590 4.910 4.320 -0.000 0.000 0.308 60 A C -1.485 176.097 177.584 -0.003 0.000 1.092 60 A CA -0.649 51.367 52.037 -0.036 0.000 0.751 60 A CB 0.834 19.778 19.000 -0.092 0.000 1.203 60 A HN 0.115 nan 8.150 nan 0.000 0.452 61 L N 3.531 124.765 121.223 0.020 0.000 2.313 61 L HA 0.715 5.055 4.340 -0.000 0.000 0.283 61 L C -1.000 175.917 176.870 0.078 0.000 1.013 61 L CA -0.339 54.533 54.840 0.053 0.000 0.816 61 L CB 1.845 43.931 42.059 0.046 0.000 1.236 61 L HN 0.400 nan 8.230 nan 0.000 0.419 62 V N 6.531 126.521 119.914 0.127 0.000 2.370 62 V HA 0.421 4.541 4.120 -0.000 0.000 0.283 62 V C 0.102 176.300 176.094 0.173 0.000 1.023 62 V CA -0.536 61.876 62.300 0.186 0.000 0.857 62 V CB 1.286 33.314 31.823 0.342 0.000 0.985 62 V HN 0.610 nan 8.190 nan 0.000 0.443 63 L N 5.503 126.801 121.223 0.126 0.000 2.309 63 L HA 0.544 4.884 4.340 -0.000 0.000 0.282 63 L C -0.702 176.197 176.870 0.048 0.000 1.036 63 L CA -0.828 54.077 54.840 0.108 0.000 0.806 63 L CB 1.712 43.856 42.059 0.143 0.000 1.220 63 L HN 0.410 nan 8.230 nan 0.000 0.429 64 I N 3.895 124.485 120.570 0.034 0.000 2.287 64 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 64 I C 0.857 176.911 176.117 -0.105 0.000 1.069 64 I CA -0.009 61.261 61.300 -0.050 0.000 1.237 64 I CB -0.166 37.854 38.000 0.032 0.000 1.418 64 I HN 0.624 nan 8.210 nan 0.000 0.481 65 R N 3.785 124.191 120.500 -0.156 0.000 3.657 65 R HA -0.280 4.060 4.340 -0.000 0.000 0.533 65 R C 0.383 176.466 176.300 -0.361 0.000 0.241 65 R CA 2.036 58.005 56.100 -0.218 0.000 1.659 65 R CB -0.508 29.634 30.300 -0.263 0.000 0.920 65 R HN 0.632 nan 8.270 nan 0.000 0.599 66 E N 1.297 121.253 120.200 -0.406 0.000 2.437 66 E HA 0.082 4.432 4.350 -0.000 0.000 0.195 66 E C 1.278 177.760 176.600 -0.197 0.000 1.029 66 E CA -0.149 55.910 56.400 -0.568 0.000 0.948 66 E CB 0.321 29.778 29.700 -0.406 0.000 1.082 66 E HN 0.259 nan 8.360 nan 0.000 0.456 67 R N 0.546 120.989 120.500 -0.095 0.000 2.096 67 R HA -0.025 4.315 4.340 -0.000 0.000 0.235 67 R C 0.728 177.066 176.300 0.063 0.000 1.127 67 R CA 0.961 57.079 56.100 0.029 0.000 0.968 67 R CB 0.026 30.355 30.300 0.050 0.000 0.861 67 R HN -0.065 nan 8.270 nan 0.000 0.440 68 T N 0.244 114.838 114.554 0.067 0.000 2.829 68 T HA 0.311 4.661 4.350 -0.000 0.000 0.280 68 T C -0.766 174.046 174.700 0.186 0.000 0.999 68 T CA -0.674 61.487 62.100 0.101 0.000 0.983 68 T CB 2.332 71.246 68.868 0.076 0.000 0.968 68 T HN 0.068 nan 8.240 nan 0.000 0.446 69 R N 2.285 122.872 120.500 0.144 0.000 2.297 69 R HA 0.588 4.928 4.340 -0.000 0.000 0.308 69 R C -1.211 175.133 176.300 0.073 0.000 1.029 69 R CA -0.436 55.753 56.100 0.148 0.000 0.929 69 R CB 0.600 30.965 30.300 0.107 0.000 1.046 69 R HN 0.397 nan 8.270 nan 0.000 0.461 70 V N 5.203 125.131 119.914 0.023 0.000 2.311 70 V HA 0.215 4.335 4.120 -0.000 0.000 0.275 70 V C 0.308 176.390 176.094 -0.021 0.000 1.022 70 V CA -0.517 61.775 62.300 -0.013 0.000 0.830 70 V CB 1.039 32.833 31.823 -0.049 0.000 1.012 70 V HN 1.006 nan 8.190 nan 0.000 0.452 71 T N 1.742 116.292 114.554 -0.006 0.000 2.936 71 T HA 0.397 4.747 4.350 -0.000 0.000 0.282 71 T C 1.121 175.815 174.700 -0.010 0.000 1.003 71 T CA -0.593 61.503 62.100 -0.006 0.000 1.005 71 T CB 1.676 70.546 68.868 0.004 0.000 1.097 71 T HN 0.451 nan 8.240 nan 0.000 0.532 72 R N -0.039 120.455 120.500 -0.008 0.000 2.083 72 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 72 R C 2.521 178.818 176.300 -0.006 0.000 1.137 72 R CA 1.866 57.961 56.100 -0.008 0.000 0.951 72 R CB -0.411 29.885 30.300 -0.006 0.000 0.851 72 R HN 0.867 nan 8.270 nan 0.000 0.434 73 Q N 0.196 119.994 119.800 -0.003 0.000 2.096 73 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 73 Q C 2.125 178.123 176.000 -0.004 0.000 0.982 73 Q CA 1.739 57.540 55.803 -0.002 0.000 0.850 73 Q CB -0.103 28.635 28.738 0.000 0.000 0.901 73 Q HN 0.337 nan 8.270 nan 0.000 0.422 74 L N 0.504 121.725 121.223 -0.004 0.000 2.046 74 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 74 L C 2.046 178.912 176.870 -0.008 0.000 1.077 74 L CA 1.576 56.412 54.840 -0.007 0.000 0.747 74 L CB -0.460 41.595 42.059 -0.006 0.000 0.896 74 L HN 0.279 nan 8.230 nan 0.000 0.432 75 L N -0.594 120.624 121.223 -0.009 0.000 2.083 75 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 75 L C 2.114 178.980 176.870 -0.007 0.000 1.083 75 L CA 1.127 55.961 54.840 -0.009 0.000 0.752 75 L CB -0.867 41.185 42.059 -0.012 0.000 0.899 75 L HN 0.276 nan 8.230 nan 0.000 0.433 76 D N 0.185 120.581 120.400 -0.006 0.000 2.265 76 D HA -0.159 4.481 4.640 -0.000 0.000 0.208 76 D C 1.960 178.258 176.300 -0.004 0.000 0.977 76 D CA 1.074 55.071 54.000 -0.005 0.000 0.871 76 D CB -0.087 40.711 40.800 -0.004 0.000 0.925 76 D HN 0.334 nan 8.370 nan 0.000 0.485 77 R N -0.258 120.240 120.500 -0.005 0.000 2.334 77 R HA 0.227 4.567 4.340 -0.000 0.000 0.216 77 R C 0.347 176.645 176.300 -0.003 0.000 0.905 77 R CA 0.015 56.112 56.100 -0.004 0.000 1.064 77 R CB 0.653 30.950 30.300 -0.006 0.000 1.046 77 R HN 0.142 nan 8.270 nan 0.000 0.508 78 L N 2.209 123.430 121.223 -0.003 0.000 2.679 78 L HA 0.287 4.627 4.340 -0.000 0.000 0.238 78 L C -1.688 175.181 176.870 -0.001 0.000 1.330 78 L CA -1.287 53.552 54.840 -0.002 0.000 0.935 78 L CB 1.388 43.445 42.059 -0.002 0.000 1.243 78 L HN -0.171 nan 8.230 nan 0.000 0.484 79 P HA -0.134 nan 4.420 nan 0.000 0.226 79 P C 1.276 178.576 177.300 0.000 0.000 1.153 79 P CA 0.915 64.015 63.100 -0.000 0.000 0.777 79 P CB 0.426 32.126 31.700 0.000 0.000 0.794 80 K N -0.694 119.708 120.400 0.002 0.000 2.365 80 K HA 0.027 4.347 4.320 -0.000 0.000 0.197 80 K C 0.778 177.378 176.600 0.001 0.000 1.042 80 K CA -0.146 56.143 56.287 0.003 0.000 0.987 80 K CB -0.422 32.082 32.500 0.007 0.000 0.779 80 K HN -0.006 nan 8.250 nan 0.000 0.484 81 L N 1.682 122.904 121.223 -0.000 0.000 2.462 81 L HA 0.040 4.380 4.340 -0.000 0.000 0.272 81 L C 0.282 177.148 176.870 -0.006 0.000 1.166 81 L CA 0.862 55.701 54.840 -0.002 0.000 0.880 81 L CB 0.770 42.829 42.059 -0.001 0.000 1.142 81 L HN 0.068 nan 8.230 nan 0.000 0.473 82 K N 4.848 125.243 120.400 -0.009 0.000 2.424 82 K HA 0.376 4.696 4.320 -0.000 0.000 0.198 82 K C -0.390 176.201 176.600 -0.015 0.000 1.190 82 K CA 0.166 56.446 56.287 -0.012 0.000 0.935 82 K CB 0.736 33.228 32.500 -0.013 0.000 1.087 82 K HN 0.446 nan 8.250 nan 0.000 0.524 83 I N 1.956 122.517 120.570 -0.016 0.000 2.499 83 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 83 I C -0.961 175.151 176.117 -0.009 0.000 1.048 83 I CA -0.719 60.571 61.300 -0.017 0.000 1.062 83 I CB 2.330 40.314 38.000 -0.026 0.000 1.238 83 I HN -0.090 nan 8.210 nan 0.000 0.426 84 I N 4.496 125.061 120.570 -0.008 0.000 2.355 84 I HA 0.262 4.432 4.170 -0.000 0.000 0.288 84 I C 0.059 176.180 176.117 0.007 0.000 0.999 84 I CA -0.283 61.018 61.300 0.002 0.000 1.163 84 I CB 1.790 39.784 38.000 -0.011 0.000 1.316 84 I HN 0.460 nan 8.210 nan 0.000 0.454 85 S N 5.331 121.049 115.700 0.030 0.000 2.420 85 S HA 0.276 4.746 4.470 -0.000 0.000 0.313 85 S C -0.434 174.186 174.600 0.033 0.000 1.079 85 S CA -0.515 57.706 58.200 0.036 0.000 1.104 85 S CB 0.635 63.880 63.200 0.075 0.000 0.969 85 S HN 0.519 nan 8.310 nan 0.000 0.471 86 Q N 3.625 123.426 119.800 0.001 0.000 2.274 86 Q HA 0.343 4.683 4.340 -0.000 0.000 0.256 86 Q C -0.103 175.849 176.000 -0.080 0.000 0.927 86 Q CA -0.327 55.471 55.803 -0.008 0.000 0.939 86 Q CB 0.858 29.601 28.738 0.008 0.000 1.201 86 Q HN 0.694 nan 8.270 nan 0.000 0.426 87 T N 1.674 116.144 114.554 -0.140 0.000 2.834 87 T HA 0.590 4.940 4.350 -0.000 0.000 0.298 87 T C 0.719 175.320 174.700 -0.165 0.000 0.966 87 T CA 0.036 61.992 62.100 -0.240 0.000 1.141 87 T CB 0.493 69.104 68.868 -0.427 0.000 0.905 87 T HN 1.083 nan 8.240 nan 0.000 0.535 88 G N 3.188 111.812 108.800 -0.294 0.000 2.693 88 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.226 88 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.226 88 G C -0.157 174.645 174.900 -0.163 0.000 1.354 88 G CA -0.436 44.490 45.100 -0.290 0.000 0.873 88 G HN 1.248 nan 8.290 nan 0.000 0.562 89 R N -1.190 119.239 120.500 -0.118 0.000 2.738 89 R HA 0.513 4.853 4.340 -0.000 0.000 0.268 89 R C -0.426 175.864 176.300 -0.015 0.000 1.062 89 R CA -0.379 55.681 56.100 -0.065 0.000 1.158 89 R CB 0.762 31.033 30.300 -0.049 0.000 1.046 89 R HN 0.604 nan 8.270 nan 0.000 0.493 90 V N 2.093 122.001 119.914 -0.010 0.000 2.347 90 V HA 0.118 4.238 4.120 -0.000 0.000 0.280 90 V C 0.129 176.228 176.094 0.008 0.000 1.021 90 V CA -0.541 61.764 62.300 0.008 0.000 0.847 90 V CB 1.391 33.201 31.823 -0.021 0.000 0.990 90 V HN 0.887 nan 8.190 nan 0.000 0.444 91 S N 5.180 120.901 115.700 0.035 0.000 2.505 91 S HA 0.230 4.700 4.470 -0.000 0.000 0.276 91 S C 1.333 175.937 174.600 0.008 0.000 1.274 91 S CA -0.601 57.616 58.200 0.028 0.000 1.053 91 S CB 0.266 63.500 63.200 0.057 0.000 0.919 91 S HN 0.669 nan 8.310 nan 0.000 0.490 92 R N 2.988 123.489 120.500 0.001 0.000 2.200 92 R HA 0.062 4.402 4.340 -0.000 0.000 0.208 92 R C 0.266 176.566 176.300 0.000 0.000 1.033 92 R CA 0.101 56.198 56.100 -0.005 0.000 1.000 92 R CB -0.940 29.357 30.300 -0.006 0.000 0.906 92 R HN 0.674 nan 8.270 nan 0.000 0.462 93 D N 0.697 121.102 120.400 0.008 0.000 2.506 93 D HA 0.006 4.646 4.640 -0.000 0.000 0.234 93 D C 1.062 177.370 176.300 0.013 0.000 1.143 93 D CA 0.423 54.430 54.000 0.012 0.000 0.871 93 D CB 0.932 41.742 40.800 0.017 0.000 1.190 93 D HN 0.151 nan 8.370 nan 0.000 0.459 94 A N 2.985 125.812 122.820 0.012 0.000 2.178 94 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 94 A C 1.788 179.382 177.584 0.018 0.000 1.157 94 A CA 1.298 53.342 52.037 0.011 0.000 0.689 94 A CB -0.400 18.606 19.000 0.010 0.000 0.787 94 A HN 0.617 nan 8.150 nan 0.000 0.465 95 G N -0.528 108.288 108.800 0.026 0.000 3.337 95 G HA2 0.413 4.373 3.960 -0.000 0.000 0.246 95 G HA3 0.413 4.373 3.960 -0.000 0.000 0.246 95 G C 0.664 175.598 174.900 0.055 0.000 1.131 95 G CA 0.363 45.486 45.100 0.038 0.000 0.773 95 G HN 0.667 nan 8.290 nan 0.000 0.544 96 G N -0.120 108.709 108.800 0.048 0.000 2.441 96 G HA2 0.292 4.252 3.960 -0.000 0.000 0.243 96 G HA3 0.292 4.252 3.960 -0.000 0.000 0.243 96 G C 0.707 175.650 174.900 0.072 0.000 1.281 96 G CA 0.115 45.258 45.100 0.072 0.000 0.854 96 G HN 0.652 nan 8.290 nan 0.000 0.560 97 H N 0.386 119.462 119.070 0.011 0.000 2.546 97 H HA 0.184 4.740 4.556 -0.000 0.000 0.277 97 H C 0.587 175.921 175.328 0.009 0.000 1.004 97 H CA 0.181 56.238 56.048 0.014 0.000 1.231 97 H CB 0.003 29.777 29.762 0.019 0.000 1.382 97 H HN 0.304 nan 8.280 nan 0.000 0.580 98 I N 1.688 121.973 120.570 -0.475 0.000 2.354 98 I HA 0.061 4.231 4.170 -0.000 0.000 0.292 98 I C -0.381 175.645 176.117 -0.152 0.000 0.989 98 I CA -0.982 60.119 61.300 -0.332 0.000 1.188 98 I CB 1.503 39.268 38.000 -0.391 0.000 1.342 98 I HN 0.128 nan 8.210 nan 0.000 0.457 99 D N 7.047 127.392 120.400 -0.092 0.000 2.416 99 D HA 0.128 4.768 4.640 -0.000 0.000 0.240 99 D C 1.001 177.268 176.300 -0.054 0.000 1.250 99 D CA 0.159 54.127 54.000 -0.054 0.000 0.967 99 D CB 0.685 41.465 40.800 -0.033 0.000 1.059 99 D HN 0.460 nan 8.370 nan 0.000 0.512 100 L N 2.397 123.588 121.223 -0.054 0.000 2.093 100 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 100 L C 2.062 178.913 176.870 -0.032 0.000 1.085 100 L CA 0.767 55.580 54.840 -0.046 0.000 0.755 100 L CB -0.160 41.873 42.059 -0.043 0.000 0.904 100 L HN 0.245 nan 8.230 nan 0.000 0.435 101 E N 0.586 120.771 120.200 -0.025 0.000 2.058 101 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 101 E C 2.300 178.889 176.600 -0.018 0.000 0.997 101 E CA 1.583 57.972 56.400 -0.018 0.000 0.801 101 E CB -0.387 29.304 29.700 -0.014 0.000 0.746 101 E HN 0.424 nan 8.360 nan 0.000 0.450 102 A N -0.109 122.700 122.820 -0.020 0.000 1.933 102 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 102 A C 2.504 180.076 177.584 -0.019 0.000 1.175 102 A CA 1.449 53.475 52.037 -0.018 0.000 0.628 102 A CB -0.939 18.050 19.000 -0.018 0.000 0.814 102 A HN 0.404 nan 8.150 nan 0.000 0.444 103 C N -1.136 118.149 119.300 -0.026 0.000 2.432 103 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 103 C C 3.058 178.036 174.990 -0.020 0.000 1.249 103 C CA 1.611 60.614 59.018 -0.026 0.000 1.725 103 C CB -1.499 26.220 27.740 -0.034 0.000 2.028 103 C HN 0.650 nan 8.230 nan 0.000 0.477 104 T N 0.935 115.477 114.554 -0.020 0.000 2.635 104 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 104 T C 1.253 175.945 174.700 -0.013 0.000 1.040 104 T CA 2.025 64.116 62.100 -0.016 0.000 1.156 104 T CB -0.535 68.324 68.868 -0.015 0.000 0.863 104 T HN 0.507 nan 8.240 nan 0.000 0.430 105 D N 1.010 121.403 120.400 -0.012 0.000 2.133 105 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 105 D C 2.090 178.385 176.300 -0.009 0.000 0.997 105 D CA 1.000 54.995 54.000 -0.010 0.000 0.840 105 D CB -0.160 40.635 40.800 -0.009 0.000 0.947 105 D HN 0.241 nan 8.370 nan 0.000 0.452 106 K N -0.378 120.016 120.400 -0.010 0.000 2.486 106 K HA 0.109 4.429 4.320 -0.000 0.000 0.194 106 K C 1.334 177.928 176.600 -0.009 0.000 1.033 106 K CA 0.692 56.973 56.287 -0.009 0.000 1.004 106 K CB -0.093 32.401 32.500 -0.010 0.000 0.798 106 K HN 0.243 nan 8.250 nan 0.000 0.495 107 G N 1.246 110.040 108.800 -0.010 0.000 2.176 107 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.252 107 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.252 107 G C 0.003 174.896 174.900 -0.011 0.000 1.024 107 G CA 0.261 45.355 45.100 -0.010 0.000 0.755 107 G HN 0.127 nan 8.290 nan 0.000 0.507 108 V N 1.320 121.226 119.914 -0.014 0.000 2.406 108 V HA 0.501 4.621 4.120 -0.000 0.000 0.272 108 V C 1.091 177.174 176.094 -0.018 0.000 1.043 108 V CA -0.298 61.992 62.300 -0.016 0.000 0.915 108 V CB 1.531 33.344 31.823 -0.017 0.000 0.988 108 V HN 0.946 nan 8.190 nan 0.000 0.466 109 V N 4.413 124.316 119.914 -0.017 0.000 2.461 109 V HA 0.558 4.678 4.120 -0.000 0.000 0.275 109 V C -0.081 176.001 176.094 -0.021 0.000 1.047 109 V CA -0.419 61.870 62.300 -0.019 0.000 0.955 109 V CB 1.237 33.051 31.823 -0.016 0.000 0.988 109 V HN 0.465 nan 8.190 nan 0.000 0.471 110 V N 6.792 126.691 119.914 -0.026 0.000 2.370 110 V HA 0.414 4.534 4.120 -0.000 0.000 0.279 110 V C 0.203 176.281 176.094 -0.026 0.000 1.029 110 V CA -0.409 61.873 62.300 -0.031 0.000 0.870 110 V CB 1.078 32.874 31.823 -0.045 0.000 0.984 110 V HN 0.803 nan 8.190 nan 0.000 0.451 111 L N 4.426 125.636 121.223 -0.021 0.000 2.289 111 L HA 0.598 4.938 4.340 -0.000 0.000 0.285 111 L C 0.178 177.030 176.870 -0.030 0.000 1.049 111 L CA -0.317 54.510 54.840 -0.021 0.000 0.804 111 L CB 1.453 43.505 42.059 -0.012 0.000 1.195 111 L HN 0.637 nan 8.230 nan 0.000 0.428 112 E N 1.361 121.538 120.200 -0.039 0.000 2.175 112 E HA 0.519 4.869 4.350 -0.000 0.000 0.278 112 E C -0.201 176.353 176.600 -0.076 0.000 0.969 112 E CA -0.425 55.943 56.400 -0.054 0.000 0.796 112 E CB 1.735 31.406 29.700 -0.049 0.000 1.104 112 E HN 0.730 nan 8.360 nan 0.000 0.395 113 G N 3.318 112.050 108.800 -0.113 0.000 2.736 113 G HA2 0.348 4.308 3.960 -0.000 0.000 0.229 113 G HA3 0.348 4.308 3.960 -0.000 0.000 0.229 113 G C -0.975 173.805 174.900 -0.200 0.000 1.380 113 G CA -0.454 44.548 45.100 -0.164 0.000 1.040 113 G HN 0.469 nan 8.290 nan 0.000 0.568 114 K N -0.965 119.261 120.400 -0.291 0.000 2.427 114 K HA 0.563 4.883 4.320 -0.000 0.000 0.252 114 K C -0.197 176.071 176.600 -0.553 0.000 0.931 114 K CA -0.626 55.482 56.287 -0.297 0.000 0.793 114 K CB 1.913 34.293 32.500 -0.199 0.000 1.211 114 K HN 0.659 nan 8.250 nan 0.000 0.426 115 G N 0.292 108.822 108.800 -0.449 0.000 2.552 115 G HA2 0.469 4.429 3.960 -0.000 0.000 0.318 115 G HA3 0.469 4.429 3.960 -0.000 0.000 0.318 115 G C -1.200 173.649 174.900 -0.084 0.000 1.240 115 G CA -0.469 44.330 45.100 -0.501 0.000 1.002 115 G HN 0.416 nan 8.290 nan 0.000 0.493 116 S N -0.758 115.099 115.700 0.261 0.000 2.541 116 S HA 0.628 5.098 4.470 -0.000 0.000 0.280 116 S C -1.978 172.764 174.600 0.236 0.000 1.112 116 S CA -1.265 57.068 58.200 0.223 0.000 0.925 116 S CB 2.465 65.812 63.200 0.245 0.000 1.067 116 S HN 0.337 nan 8.310 nan 0.000 0.479 117 P HA 0.109 nan 4.420 nan 0.000 0.240 117 P C 1.300 178.594 177.300 -0.009 0.000 1.190 117 P CA 0.242 63.367 63.100 0.041 0.000 0.781 117 P CB 0.095 31.781 31.700 -0.023 0.000 0.931 118 V N 1.426 121.354 119.914 0.023 0.000 2.244 118 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 118 V C 2.850 178.946 176.094 0.003 0.000 1.042 118 V CA 2.285 64.600 62.300 0.026 0.000 1.006 118 V CB -1.633 30.218 31.823 0.048 0.000 0.641 118 V HN 0.096 nan 8.190 nan 0.000 0.446 119 A N 1.235 124.038 122.820 -0.028 0.000 1.883 119 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 119 A C 0.765 178.249 177.584 -0.165 0.000 1.186 119 A CA 2.313 54.299 52.037 -0.084 0.000 0.624 119 A CB -2.018 16.927 19.000 -0.091 0.000 0.822 119 A HN 0.593 nan 8.150 nan 0.000 0.444 120 P HA -0.076 nan 4.420 nan 0.000 0.221 120 P C 1.519 178.755 177.300 -0.108 0.000 1.150 120 P CA 1.733 64.628 63.100 -0.343 0.000 0.800 120 P CB -0.117 31.198 31.700 -0.641 0.000 0.787 121 A N 0.936 123.724 122.820 -0.053 0.000 1.898 121 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 121 A C 2.256 179.972 177.584 0.220 0.000 1.181 121 A CA 1.439 53.514 52.037 0.062 0.000 0.620 121 A CB -1.208 17.811 19.000 0.032 0.000 0.819 121 A HN 0.153 nan 8.150 nan 0.000 0.442 122 E N -0.373 119.907 120.200 0.134 0.000 2.110 122 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 122 E C 1.982 178.608 176.600 0.042 0.000 0.988 122 E CA 0.829 57.258 56.400 0.048 0.000 0.804 122 E CB -0.234 29.457 29.700 -0.014 0.000 0.745 122 E HN 0.516 nan 8.360 nan 0.000 0.458 123 L N 1.336 122.563 121.223 0.006 0.000 2.046 123 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 123 L C 2.068 178.946 176.870 0.013 0.000 1.077 123 L CA 1.819 56.650 54.840 -0.014 0.000 0.747 123 L CB -0.957 41.072 42.059 -0.051 0.000 0.896 123 L HN 0.173 nan 8.230 nan 0.000 0.432 124 T N -0.821 113.773 114.554 0.066 0.000 2.684 124 T HA -0.289 4.061 4.350 -0.000 0.000 0.267 124 T C 1.544 176.313 174.700 0.115 0.000 1.036 124 T CA 1.808 63.972 62.100 0.107 0.000 1.148 124 T CB -0.492 68.521 68.868 0.241 0.000 0.863 124 T HN 0.543 nan 8.240 nan 0.000 0.436 125 W N 1.526 122.800 121.300 -0.042 0.000 2.355 125 W HA -0.116 4.545 4.660 0.002 0.000 0.309 125 W C 2.765 179.190 176.519 -0.156 0.000 1.206 125 W CA 0.995 58.272 57.345 -0.113 0.000 1.284 125 W CB -0.407 28.932 29.460 -0.203 0.000 1.145 125 W HN 0.311 nan 8.180 nan 0.000 0.502 126 A N 0.744 123.539 122.820 -0.042 0.000 1.927 126 A HA -0.262 4.057 4.320 -0.000 0.000 0.220 126 A C 2.079 179.554 177.584 -0.182 0.000 1.185 126 A CA 1.967 53.935 52.037 -0.115 0.000 0.639 126 A CB -1.235 17.730 19.000 -0.059 0.000 0.820 126 A HN 0.363 nan 8.150 nan 0.000 0.451 127 L N -0.813 120.314 121.223 -0.160 0.000 2.056 127 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 127 L C 2.584 179.301 176.870 -0.256 0.000 1.078 127 L CA 1.122 55.859 54.840 -0.171 0.000 0.749 127 L CB -0.513 41.468 42.059 -0.130 0.000 0.901 127 L HN 0.277 nan 8.230 nan 0.000 0.433 128 V N -0.195 119.491 119.914 -0.380 0.000 2.287 128 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 128 V C 2.449 178.221 176.094 -0.538 0.000 1.053 128 V CA 2.037 64.019 62.300 -0.530 0.000 1.027 128 V CB -0.372 30.909 31.823 -0.903 0.000 0.646 128 V HN 0.409 nan 8.190 nan 0.000 0.447 129 M N -0.719 118.514 119.600 -0.611 0.000 2.200 129 M HA -0.053 4.427 4.480 -0.000 0.000 0.265 129 M C 2.370 178.509 176.300 -0.267 0.000 1.066 129 M CA 1.708 56.728 55.300 -0.466 0.000 1.127 129 M CB -0.496 31.820 32.600 -0.474 0.000 1.379 129 M HN 0.399 nan 8.290 nan 0.000 0.420 130 A N 0.558 123.244 122.820 -0.222 0.000 1.902 130 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 130 A C 2.331 179.833 177.584 -0.137 0.000 1.181 130 A CA 1.998 53.948 52.037 -0.145 0.000 0.623 130 A CB -0.805 18.125 19.000 -0.116 0.000 0.818 130 A HN 0.487 nan 8.150 nan 0.000 0.443 131 A N -1.399 121.321 122.820 -0.168 0.000 1.854 131 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 131 A C 2.112 179.592 177.584 -0.173 0.000 1.192 131 A CA 1.496 53.440 52.037 -0.155 0.000 0.611 131 A CB -0.470 18.440 19.000 -0.150 0.000 0.832 131 A HN 0.428 nan 8.150 nan 0.000 0.442 132 Q N -0.452 119.232 119.800 -0.192 0.000 2.170 132 Q HA -0.076 4.264 4.340 -0.000 0.000 0.203 132 Q C 1.545 177.463 176.000 -0.138 0.000 0.976 132 Q CA 1.008 56.705 55.803 -0.177 0.000 0.858 132 Q CB -0.249 28.375 28.738 -0.190 0.000 0.907 132 Q HN 0.426 nan 8.270 nan 0.000 0.433 133 R N 0.341 120.773 120.500 -0.113 0.000 2.359 133 R HA 0.133 4.473 4.340 -0.000 0.000 0.231 133 R C -0.011 176.313 176.300 0.039 0.000 0.913 133 R CA -0.182 55.892 56.100 -0.044 0.000 1.075 133 R CB 0.115 30.383 30.300 -0.055 0.000 1.087 133 R HN 0.095 nan 8.270 nan 0.000 0.515 134 R N -0.118 120.356 120.500 -0.043 0.000 3.516 134 R HA -0.167 4.173 4.340 -0.000 0.000 0.271 134 R C 1.028 177.352 176.300 0.039 0.000 1.098 134 R CA 0.425 56.481 56.100 -0.073 0.000 0.732 134 R CB -2.700 27.468 30.300 -0.219 0.000 1.152 134 R HN 0.273 nan 8.270 nan 0.000 0.455 135 I N -0.054 120.534 120.570 0.030 0.000 2.127 135 I HA -0.214 3.956 4.170 -0.000 0.000 0.241 135 I C -0.602 175.526 176.117 0.018 0.000 1.075 135 I CA 1.615 62.940 61.300 0.042 0.000 1.334 135 I CB -0.822 37.167 38.000 -0.019 0.000 1.040 135 I HN 0.187 nan 8.210 nan 0.000 0.405 136 P HA -0.160 nan 4.420 nan 0.000 0.217 136 P C 1.440 178.721 177.300 -0.032 0.000 1.150 136 P CA 1.313 64.397 63.100 -0.027 0.000 0.832 136 P CB 0.017 31.696 31.700 -0.035 0.000 0.787 137 Q N -1.722 118.035 119.800 -0.073 0.000 2.061 137 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 137 Q C 2.049 177.975 176.000 -0.124 0.000 0.984 137 Q CA 1.645 57.371 55.803 -0.129 0.000 0.846 137 Q CB -1.044 27.551 28.738 -0.238 0.000 0.902 137 Q HN 0.309 nan 8.270 nan 0.000 0.421 138 Y N -0.625 119.622 120.300 -0.088 0.000 2.200 138 Y HA -0.162 4.388 4.550 -0.000 0.000 0.290 138 Y C 2.222 178.056 175.900 -0.109 0.000 1.137 138 Y CA 0.703 58.733 58.100 -0.116 0.000 1.163 138 Y CB -0.394 37.975 38.460 -0.153 0.000 0.988 138 Y HN -0.072 nan 8.280 nan 0.000 0.518 139 V N -0.521 119.438 119.914 0.074 0.000 2.358 139 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 139 V C 2.457 178.544 176.094 -0.013 0.000 1.047 139 V CA 1.680 63.984 62.300 0.008 0.000 1.035 139 V CB -1.276 30.541 31.823 -0.010 0.000 0.658 139 V HN 0.436 nan 8.190 nan 0.000 0.452 140 A N -0.472 122.343 122.820 -0.008 0.000 1.877 140 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 140 A C 2.494 180.097 177.584 0.032 0.000 1.186 140 A CA 2.216 54.245 52.037 -0.014 0.000 0.620 140 A CB -0.792 18.224 19.000 0.027 0.000 0.822 140 A HN 0.496 nan 8.150 nan 0.000 0.443 141 S N -0.417 115.328 115.700 0.074 0.000 2.370 141 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 141 S C 1.870 176.533 174.600 0.105 0.000 1.033 141 S CA 1.537 59.806 58.200 0.115 0.000 1.011 141 S CB -0.484 62.750 63.200 0.056 0.000 0.852 141 S HN 0.470 nan 8.310 nan 0.000 0.457 142 L N 1.956 123.212 121.223 0.056 0.000 2.042 142 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 142 L C 1.923 178.820 176.870 0.046 0.000 1.076 142 L CA 1.827 56.703 54.840 0.059 0.000 0.749 142 L CB -0.564 41.499 42.059 0.007 0.000 0.893 142 L HN 0.135 nan 8.230 nan 0.000 0.432 143 K N -1.463 118.915 120.400 -0.036 0.000 2.209 143 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 143 K C 1.380 177.897 176.600 -0.138 0.000 1.048 143 K CA 1.008 57.227 56.287 -0.113 0.000 0.940 143 K CB -0.223 32.148 32.500 -0.215 0.000 0.729 143 K HN 0.470 nan 8.250 nan 0.000 0.451 144 H N -0.617 118.474 119.070 0.035 0.000 2.536 144 H HA 0.108 4.664 4.556 0.000 0.000 0.276 144 H C 1.092 176.449 175.328 0.048 0.000 1.019 144 H CA 0.749 56.817 56.048 0.034 0.000 1.159 144 H CB 0.488 30.264 29.762 0.023 0.000 1.373 144 H HN 0.450 nan 8.280 nan 0.000 0.584 145 G N 0.603 109.495 108.800 0.152 0.000 2.148 145 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 145 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 145 G C 0.381 175.378 174.900 0.163 0.000 0.981 145 G CA 0.242 45.426 45.100 0.141 0.000 0.670 145 G HN 0.665 nan 8.290 nan 0.000 0.528 146 A N 0.463 123.385 122.820 0.171 0.000 2.253 146 A HA 0.550 4.870 4.320 -0.000 0.000 0.316 146 A C 0.117 177.832 177.584 0.218 0.000 1.327 146 A CA -0.495 51.645 52.037 0.172 0.000 0.917 146 A CB 0.363 19.437 19.000 0.124 0.000 1.162 146 A HN 0.931 nan 8.150 nan 0.000 0.535 147 W N 3.942 125.278 121.300 0.061 0.000 2.345 147 W HA 0.288 4.948 4.660 0.000 0.000 0.308 147 W C 0.108 176.680 176.519 0.089 0.000 1.273 147 W CA 0.131 57.512 57.345 0.059 0.000 1.243 147 W CB 0.343 29.824 29.460 0.035 0.000 1.260 147 W HN 0.955 nan 8.180 nan 0.000 0.509 148 Q N 3.465 123.045 119.800 -0.368 0.000 2.464 148 Q HA -0.227 4.113 4.340 -0.000 0.000 0.304 148 Q C -0.998 175.106 176.000 0.172 0.000 1.401 148 Q CA 0.795 56.479 55.803 -0.199 0.000 0.806 148 Q CB -0.632 27.889 28.738 -0.362 0.000 1.134 148 Q HN 0.515 nan 8.270 nan 0.000 0.411 149 Q N -0.439 119.462 119.800 0.169 0.000 2.323 149 Q HA 0.386 4.726 4.340 -0.000 0.000 0.271 149 Q C 0.262 176.135 176.000 -0.212 0.000 1.048 149 Q CA 0.301 56.119 55.803 0.025 0.000 0.792 149 Q CB 2.075 30.834 28.738 0.036 0.000 1.280 149 Q HN 0.341 nan 8.270 nan 0.000 0.441 150 S N -0.335 115.109 115.700 -0.428 0.000 2.666 150 S HA 0.418 4.888 4.470 -0.000 0.000 0.239 150 S C 0.938 175.355 174.600 -0.306 0.000 1.031 150 S CA 0.327 58.153 58.200 -0.623 0.000 1.015 150 S CB 0.457 62.944 63.200 -1.188 0.000 0.981 150 S HN 0.997 nan 8.310 nan 0.000 0.547 151 G N 2.539 111.232 108.800 -0.178 0.000 2.528 151 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.262 151 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.262 151 G C 0.158 175.010 174.900 -0.080 0.000 1.200 151 G CA -0.247 44.795 45.100 -0.096 0.000 0.951 151 G HN 1.332 nan 8.290 nan 0.000 0.566 152 L N -1.047 120.154 121.223 -0.036 0.000 4.040 152 L HA -0.174 4.166 4.340 -0.000 0.000 0.410 152 L C 1.484 178.391 176.870 0.062 0.000 1.187 152 L CA 1.757 56.611 54.840 0.023 0.000 0.956 152 L CB -1.400 40.653 42.059 -0.010 0.000 2.022 152 L HN 0.923 nan 8.230 nan 0.000 0.897 153 K N -1.155 119.263 120.400 0.030 0.000 2.699 153 K HA 0.387 4.707 4.320 -0.000 0.000 0.210 153 K C 0.539 177.155 176.600 0.026 0.000 1.076 153 K CA -0.049 56.258 56.287 0.034 0.000 1.109 153 K CB 1.156 33.667 32.500 0.019 0.000 0.862 153 K HN 0.142 nan 8.250 nan 0.000 0.470 154 S N 1.296 117.013 115.700 0.029 0.000 2.585 154 S HA 0.008 4.478 4.470 -0.000 0.000 0.273 154 S C 1.348 175.952 174.600 0.008 0.000 1.339 154 S CA 0.046 58.255 58.200 0.015 0.000 1.028 154 S CB 0.934 64.142 63.200 0.013 0.000 0.906 154 S HN 0.497 nan 8.310 nan 0.000 0.528 155 T N 0.108 114.662 114.554 -0.001 0.000 3.035 155 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 155 T C 1.730 176.417 174.700 -0.021 0.000 1.109 155 T CA 1.250 63.345 62.100 -0.008 0.000 1.119 155 T CB -1.013 67.850 68.868 -0.008 0.000 0.900 155 T HN 0.772 nan 8.240 nan 0.000 0.503 156 T N -0.270 114.269 114.554 -0.024 0.000 3.035 156 T HA 0.266 4.616 4.350 -0.000 0.000 0.268 156 T C 0.819 175.476 174.700 -0.071 0.000 1.109 156 T CA 0.119 62.194 62.100 -0.040 0.000 1.119 156 T CB -0.531 68.317 68.868 -0.032 0.000 0.900 156 T HN 0.361 nan 8.240 nan 0.000 0.503 157 M N 2.271 121.831 119.600 -0.067 0.000 2.342 157 M HA 0.413 4.893 4.480 -0.000 0.000 0.332 157 M C -2.204 174.009 176.300 -0.145 0.000 1.166 157 M CA -2.501 52.717 55.300 -0.136 0.000 1.086 157 M CB 0.807 33.391 32.600 -0.028 0.000 1.541 157 M HN -0.104 nan 8.290 nan 0.000 0.462 158 P HA 0.125 nan 4.420 nan 0.000 0.269 158 P C -2.635 174.659 177.300 -0.010 0.000 1.217 158 P CA -0.798 62.205 63.100 -0.161 0.000 0.783 158 P CB -0.942 30.596 31.700 -0.269 0.000 0.898 159 P HA 0.053 nan 4.420 nan 0.000 0.267 159 P C 0.011 177.368 177.300 0.095 0.000 1.205 159 P CA 0.463 63.592 63.100 0.049 0.000 0.765 159 P CB -0.137 31.581 31.700 0.031 0.000 0.828 160 N N 1.032 119.790 118.700 0.097 0.000 2.721 160 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 160 N C 0.274 175.878 175.510 0.156 0.000 1.072 160 N CA 0.419 53.531 53.050 0.103 0.000 0.710 160 N CB -1.800 36.733 38.487 0.077 0.000 0.993 160 N HN 0.386 nan 8.380 nan 0.000 0.547 161 F N 0.235 120.182 119.950 -0.006 0.000 2.407 161 F HA 0.147 4.674 4.527 -0.000 0.000 0.299 161 F C 2.178 177.961 175.800 -0.027 0.000 1.097 161 F CA 1.401 59.392 58.000 -0.013 0.000 1.422 161 F CB -0.304 38.687 39.000 -0.016 0.000 1.067 161 F HN 0.172 nan 8.300 nan 0.000 0.539 162 G N 0.088 108.881 108.800 -0.012 0.000 2.509 162 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.218 162 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.218 162 G C 0.649 175.470 174.900 -0.132 0.000 1.124 162 G CA 0.170 45.190 45.100 -0.133 0.000 0.776 162 G HN 0.199 nan 8.290 nan 0.000 0.547 163 I N 0.938 121.485 120.570 -0.038 0.000 2.499 163 I HA 0.444 4.614 4.170 -0.000 0.000 0.296 163 I C 1.292 177.404 176.117 -0.008 0.000 0.992 163 I CA -0.380 60.944 61.300 0.039 0.000 1.297 163 I CB 1.497 39.531 38.000 0.056 0.000 1.410 163 I HN 0.022 nan 8.210 nan 0.000 0.507 164 G N 5.073 113.900 108.800 0.044 0.000 2.664 164 G HA2 0.288 4.248 3.960 -0.000 0.000 0.242 164 G HA3 0.288 4.248 3.960 -0.000 0.000 0.242 164 G C -0.252 174.634 174.900 -0.023 0.000 1.225 164 G CA -0.510 44.588 45.100 -0.004 0.000 0.849 164 G HN 0.551 nan 8.290 nan 0.000 0.581 165 R N -0.228 120.248 120.500 -0.041 0.000 2.621 165 R HA 0.413 4.753 4.340 -0.000 0.000 0.292 165 R C -0.891 175.402 176.300 -0.012 0.000 0.969 165 R CA -0.860 55.228 56.100 -0.019 0.000 0.887 165 R CB 2.378 32.663 30.300 -0.025 0.000 1.180 165 R HN 0.390 nan 8.270 nan 0.000 0.450 166 V N 4.296 124.221 119.914 0.017 0.000 2.775 166 V HA 0.095 4.215 4.120 -0.000 0.000 0.299 166 V C 1.263 177.387 176.094 0.050 0.000 1.062 166 V CA 0.141 62.466 62.300 0.042 0.000 1.063 166 V CB 0.866 32.723 31.823 0.058 0.000 0.994 166 V HN 0.709 nan 8.190 nan 0.000 0.483 167 L N 3.728 125.003 121.223 0.087 0.000 2.084 167 L HA 0.122 4.462 4.340 -0.000 0.000 0.202 167 L C 1.541 178.509 176.870 0.162 0.000 1.074 167 L CA 0.529 55.438 54.840 0.115 0.000 0.757 167 L CB -0.380 41.772 42.059 0.156 0.000 0.918 167 L HN 0.643 nan 8.230 nan 0.000 0.444 168 K N 0.848 121.364 120.400 0.194 0.000 2.511 168 K HA -0.085 4.235 4.320 -0.000 0.000 0.277 168 K C 0.996 177.665 176.600 0.114 0.000 1.025 168 K CA 0.928 57.311 56.287 0.161 0.000 1.112 168 K CB 0.085 32.664 32.500 0.133 0.000 0.859 168 K HN 0.406 nan 8.250 nan 0.000 0.485 169 G N 2.360 111.226 108.800 0.110 0.000 2.212 169 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.266 169 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.266 169 G C -0.057 174.892 174.900 0.081 0.000 0.978 169 G CA 0.313 45.465 45.100 0.086 0.000 0.632 169 G HN 0.638 nan 8.290 nan 0.000 0.537 170 Q N 0.331 120.186 119.800 0.091 0.000 2.221 170 Q HA 0.490 4.830 4.340 -0.000 0.000 0.242 170 Q C -0.288 175.765 176.000 0.087 0.000 0.940 170 Q CA 0.040 55.890 55.803 0.078 0.000 0.896 170 Q CB 1.093 29.872 28.738 0.069 0.000 1.226 170 Q HN 0.214 nan 8.270 nan 0.000 0.463 171 T N 2.283 116.878 114.554 0.070 0.000 2.727 171 T HA 0.243 4.593 4.350 -0.000 0.000 0.298 171 T C -0.240 174.500 174.700 0.066 0.000 0.942 171 T CA -0.492 61.648 62.100 0.068 0.000 0.997 171 T CB 0.056 68.952 68.868 0.047 0.000 0.917 171 T HN 0.224 nan 8.240 nan 0.000 0.487 172 L N 4.772 126.049 121.223 0.091 0.000 2.283 172 L HA 0.580 4.920 4.340 -0.000 0.000 0.287 172 L C 0.605 177.510 176.870 0.057 0.000 1.073 172 L CA -0.007 54.891 54.840 0.097 0.000 0.822 172 L CB -0.015 42.146 42.059 0.169 0.000 1.186 172 L HN 0.660 nan 8.230 nan 0.000 0.436 173 G N 6.355 115.172 108.800 0.028 0.000 2.372 173 G HA2 0.536 4.496 3.960 -0.000 0.000 0.283 173 G HA3 0.536 4.496 3.960 -0.000 0.000 0.283 173 G C -0.670 174.257 174.900 0.044 0.000 1.177 173 G CA -0.503 44.600 45.100 0.005 0.000 0.842 173 G HN 0.497 nan 8.290 nan 0.000 0.503 174 I N 2.414 123.041 120.570 0.096 0.000 2.410 174 I HA 0.251 4.421 4.170 -0.000 0.000 0.286 174 I C -0.895 175.404 176.117 0.303 0.000 1.009 174 I CA -0.856 60.558 61.300 0.191 0.000 1.111 174 I CB 1.573 39.688 38.000 0.193 0.000 1.262 174 I HN 0.507 nan 8.210 nan 0.000 0.443 175 F N 5.827 125.836 119.950 0.097 0.000 2.303 175 F HA 0.598 5.125 4.527 -0.000 0.000 0.368 175 F C 0.604 176.490 175.800 0.143 0.000 1.105 175 F CA -0.277 57.810 58.000 0.144 0.000 1.153 175 F CB 0.769 39.841 39.000 0.120 0.000 1.362 175 F HN 0.687 nan 8.300 nan 0.000 0.511 176 G N 4.731 113.725 108.800 0.324 0.000 3.353 176 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.682 176 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.682 176 G C -1.652 173.366 174.900 0.197 0.000 1.192 176 G CA -0.903 44.282 45.100 0.142 0.000 1.111 176 G HN 0.668 nan 8.290 nan 0.000 0.493 177 Y N 3.189 123.505 120.300 0.027 0.000 2.845 177 Y HA 0.514 5.064 4.550 -0.000 0.000 0.385 177 Y C 1.251 177.140 175.900 -0.019 0.000 1.133 177 Y CA 0.331 58.429 58.100 -0.003 0.000 1.660 177 Y CB -0.003 38.456 38.460 -0.001 0.000 1.683 177 Y HN 0.778 nan 8.280 nan 0.000 0.503 178 G N 0.788 109.518 108.800 -0.118 0.000 2.531 178 G HA2 0.078 4.038 3.960 -0.000 0.000 0.253 178 G HA3 0.078 4.038 3.960 -0.000 0.000 0.253 178 G C 0.758 175.503 174.900 -0.258 0.000 1.439 178 G CA -0.460 44.558 45.100 -0.136 0.000 1.056 178 G HN 0.353 nan 8.290 nan 0.000 0.555 179 K N -1.036 119.261 120.400 -0.172 0.000 2.097 179 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 179 K C 2.448 178.906 176.600 -0.237 0.000 1.050 179 K CA 0.901 57.078 56.287 -0.184 0.000 0.938 179 K CB -0.199 32.244 32.500 -0.095 0.000 0.718 179 K HN 0.383 nan 8.250 nan 0.000 0.442 180 I N 0.456 120.898 120.570 -0.214 0.000 2.162 180 I HA -0.161 4.009 4.170 -0.000 0.000 0.238 180 I C 2.571 178.368 176.117 -0.533 0.000 1.076 180 I CA 1.334 62.453 61.300 -0.301 0.000 1.353 180 I CB -0.797 37.084 38.000 -0.197 0.000 1.063 180 I HN 0.238 nan 8.210 nan 0.000 0.408 181 G N -0.020 108.454 108.800 -0.542 0.000 2.469 181 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.219 181 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.219 181 G C 1.577 176.153 174.900 -0.540 0.000 1.150 181 G CA 0.930 45.734 45.100 -0.493 0.000 0.763 181 G HN 0.415 nan 8.290 nan 0.000 0.561 182 Q N -0.410 118.922 119.800 -0.779 0.000 2.061 182 Q HA -0.038 4.302 4.340 -0.000 0.000 0.204 182 Q C 2.639 178.350 176.000 -0.482 0.000 0.984 182 Q CA 1.135 56.426 55.803 -0.855 0.000 0.846 182 Q CB -0.202 28.087 28.738 -0.748 0.000 0.902 182 Q HN 0.534 nan 8.270 nan 0.000 0.421 183 L N -0.463 120.466 121.223 -0.491 0.000 2.056 183 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 183 L C 2.386 178.694 176.870 -0.936 0.000 1.078 183 L CA 0.685 55.150 54.840 -0.626 0.000 0.749 183 L CB -0.325 41.428 42.059 -0.510 0.000 0.901 183 L HN 0.146 nan 8.230 nan 0.000 0.433 184 V N 0.092 119.629 119.914 -0.629 0.000 2.343 184 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 184 V C 2.726 178.589 176.094 -0.384 0.000 1.051 184 V CA 1.765 63.826 62.300 -0.399 0.000 1.036 184 V CB -0.825 30.907 31.823 -0.151 0.000 0.654 184 V HN 0.481 nan 8.190 nan 0.000 0.451 185 A N 0.456 123.062 122.820 -0.356 0.000 1.972 185 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 185 A C 2.377 179.764 177.584 -0.327 0.000 1.169 185 A CA 1.791 53.579 52.037 -0.416 0.000 0.635 185 A CB -1.017 17.604 19.000 -0.631 0.000 0.810 185 A HN 0.536 nan 8.150 nan 0.000 0.446 186 G N -1.724 106.917 108.800 -0.266 0.000 2.422 186 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 186 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 186 G C 1.451 176.257 174.900 -0.157 0.000 1.140 186 G CA 0.976 46.017 45.100 -0.098 0.000 0.775 186 G HN 0.661 nan 8.290 nan 0.000 0.545 187 Y N 0.751 120.834 120.300 -0.362 0.000 2.200 187 Y HA -0.019 4.531 4.550 -0.001 0.000 0.290 187 Y C 3.131 178.705 175.900 -0.543 0.000 1.137 187 Y CA 0.143 57.861 58.100 -0.637 0.000 1.163 187 Y CB -0.277 37.343 38.460 -1.400 0.000 0.988 187 Y HN 0.239 nan 8.280 nan 0.000 0.518 188 G N 0.509 109.067 108.800 -0.404 0.000 2.476 188 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 188 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 188 G C 1.755 176.774 174.900 0.198 0.000 1.164 188 G CA 0.882 46.010 45.100 0.046 0.000 0.768 188 G HN 0.164 nan 8.290 nan 0.000 0.560 189 R N 0.955 121.553 120.500 0.163 0.000 2.083 189 R HA -0.044 4.296 4.340 -0.000 0.000 0.237 189 R C 2.867 179.256 176.300 0.149 0.000 1.137 189 R CA 1.670 57.893 56.100 0.205 0.000 0.951 189 R CB -0.873 29.583 30.300 0.260 0.000 0.851 189 R HN 0.305 nan 8.270 nan 0.000 0.434 190 A N -0.779 122.118 122.820 0.128 0.000 2.125 190 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 190 A C 1.664 179.223 177.584 -0.040 0.000 1.156 190 A CA 0.920 52.984 52.037 0.045 0.000 0.671 190 A CB -0.423 18.600 19.000 0.037 0.000 0.794 190 A HN 0.342 nan 8.150 nan 0.000 0.459 191 F N -1.040 118.967 119.950 0.095 0.000 2.695 191 F HA 0.348 4.875 4.527 -0.000 0.000 0.303 191 F C 1.687 177.566 175.800 0.132 0.000 1.091 191 F CA 0.653 58.742 58.000 0.150 0.000 1.300 191 F CB 0.443 39.617 39.000 0.289 0.000 1.071 191 F HN 0.334 nan 8.300 nan 0.000 0.578 192 G N 1.251 110.184 108.800 0.221 0.000 2.160 192 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.244 192 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.244 192 G C 0.233 175.241 174.900 0.179 0.000 1.022 192 G CA -0.075 45.120 45.100 0.158 0.000 0.741 192 G HN 0.231 nan 8.290 nan 0.000 0.508 193 M N -0.062 119.672 119.600 0.223 0.000 2.267 193 M HA 0.358 4.838 4.480 -0.000 0.000 0.303 193 M C 0.162 176.561 176.300 0.164 0.000 1.164 193 M CA -0.586 54.832 55.300 0.197 0.000 1.060 193 M CB 0.477 33.223 32.600 0.242 0.000 1.455 193 M HN 0.043 nan 8.290 nan 0.000 0.483 194 N N 1.309 120.091 118.700 0.136 0.000 2.439 194 N HA 0.297 5.037 4.740 -0.000 0.000 0.249 194 N C -1.150 174.433 175.510 0.122 0.000 1.003 194 N CA -0.253 52.873 53.050 0.126 0.000 0.942 194 N CB 0.971 39.515 38.487 0.095 0.000 1.115 194 N HN 0.307 nan 8.380 nan 0.000 0.505 195 V N 3.228 123.232 119.914 0.150 0.000 2.488 195 V HA 0.227 4.347 4.120 -0.000 0.000 0.277 195 V C 0.719 176.860 176.094 0.079 0.000 1.046 195 V CA -0.422 61.925 62.300 0.079 0.000 0.986 195 V CB 0.830 32.618 31.823 -0.058 0.000 0.989 195 V HN 0.444 nan 8.190 nan 0.000 0.475 196 L N 5.363 126.613 121.223 0.045 0.000 2.325 196 L HA 0.661 5.001 4.340 -0.000 0.000 0.278 196 L C -0.700 176.198 176.870 0.046 0.000 1.023 196 L CA -0.566 54.306 54.840 0.053 0.000 0.811 196 L CB 2.115 44.199 42.059 0.043 0.000 1.249 196 L HN 0.396 nan 8.230 nan 0.000 0.431 197 V N 2.702 122.658 119.914 0.070 0.000 2.656 197 V HA 0.491 4.611 4.120 -0.000 0.000 0.307 197 V C -0.943 175.302 176.094 0.252 0.000 1.051 197 V CA -0.660 61.699 62.300 0.097 0.000 0.893 197 V CB 2.344 34.117 31.823 -0.084 0.000 0.999 197 V HN 0.714 nan 8.190 nan 0.000 0.426 198 W N 3.589 124.934 121.300 0.075 0.000 3.033 198 W HA 0.749 5.410 4.660 0.000 0.000 0.336 198 W C -0.108 176.584 176.519 0.288 0.000 1.173 198 W CA 0.258 57.665 57.345 0.104 0.000 1.185 198 W CB 2.518 31.968 29.460 -0.017 0.000 1.425 198 W HN 0.863 nan 8.180 nan 0.000 0.536 199 G N 3.440 111.863 108.800 -0.629 0.000 2.435 199 G HA2 0.259 4.219 3.960 -0.000 0.000 0.228 199 G HA3 0.259 4.219 3.960 -0.000 0.000 0.228 199 G C -1.141 173.441 174.900 -0.529 0.000 1.198 199 G CA -0.872 44.055 45.100 -0.288 0.000 0.948 199 G HN 0.660 nan 8.290 nan 0.000 0.487 200 R N -0.098 120.256 120.500 -0.244 0.000 2.602 200 R HA 0.635 4.975 4.340 -0.000 0.000 0.237 200 R C 1.090 177.267 176.300 -0.205 0.000 1.219 200 R CA 0.273 56.242 56.100 -0.218 0.000 1.121 200 R CB 0.715 30.962 30.300 -0.089 0.000 1.408 200 R HN 0.440 nan 8.270 nan 0.000 0.559 201 E N 0.722 120.839 120.200 -0.138 0.000 2.085 201 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 201 E C 1.220 177.777 176.600 -0.072 0.000 0.994 201 E CA 2.481 58.817 56.400 -0.107 0.000 0.801 201 E CB -0.435 29.230 29.700 -0.059 0.000 0.743 201 E HN 0.749 nan 8.360 nan 0.000 0.453 202 N N -0.357 118.317 118.700 -0.045 0.000 2.166 202 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 202 N C 1.785 177.304 175.510 0.016 0.000 1.019 202 N CA 1.397 54.441 53.050 -0.010 0.000 0.856 202 N CB -0.283 38.204 38.487 -0.001 0.000 0.993 202 N HN 0.006 nan 8.380 nan 0.000 0.426 203 S N 0.650 116.351 115.700 0.003 0.000 2.355 203 S HA -0.054 4.416 4.470 -0.000 0.000 0.222 203 S C 1.633 176.223 174.600 -0.016 0.000 1.031 203 S CA 0.969 59.209 58.200 0.067 0.000 0.993 203 S CB -0.103 63.125 63.200 0.046 0.000 0.859 203 S HN 0.340 nan 8.310 nan 0.000 0.453 204 K N 1.119 121.461 120.400 -0.096 0.000 2.097 204 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 204 K C 2.060 178.613 176.600 -0.079 0.000 1.049 204 K CA 1.100 57.320 56.287 -0.111 0.000 0.933 204 K CB -0.169 32.252 32.500 -0.132 0.000 0.717 204 K HN 0.467 nan 8.250 nan 0.000 0.442 205 E N 0.756 120.930 120.200 -0.044 0.000 2.047 205 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 205 E C 2.185 178.783 176.600 -0.004 0.000 0.987 205 E CA 0.958 57.347 56.400 -0.018 0.000 0.799 205 E CB 0.001 29.699 29.700 -0.003 0.000 0.752 205 E HN 0.231 nan 8.360 nan 0.000 0.449 206 R N 0.518 121.040 120.500 0.038 0.000 2.092 206 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 206 R C 2.375 178.694 176.300 0.032 0.000 1.119 206 R CA 0.941 57.117 56.100 0.128 0.000 0.970 206 R CB -0.266 30.218 30.300 0.308 0.000 0.864 206 R HN 0.095 nan 8.270 nan 0.000 0.440 207 A N 1.344 123.957 122.820 -0.346 0.000 1.849 207 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 207 A C 2.111 179.621 177.584 -0.124 0.000 1.202 207 A CA 1.865 53.548 52.037 -0.590 0.000 0.629 207 A CB -0.571 18.061 19.000 -0.614 0.000 0.834 207 A HN 0.175 nan 8.150 nan 0.000 0.447 208 R N -0.228 120.222 120.500 -0.085 0.000 2.113 208 R HA -0.154 4.186 4.340 -0.000 0.000 0.244 208 R C 2.137 178.412 176.300 -0.042 0.000 1.142 208 R CA 2.121 58.199 56.100 -0.038 0.000 0.953 208 R CB -0.709 29.576 30.300 -0.025 0.000 0.860 208 R HN 0.466 nan 8.270 nan 0.000 0.438 209 A N -0.153 122.651 122.820 -0.026 0.000 2.067 209 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 209 A C 1.268 178.830 177.584 -0.037 0.000 1.158 209 A CA 1.618 53.643 52.037 -0.020 0.000 0.661 209 A CB -0.224 18.780 19.000 0.005 0.000 0.801 209 A HN 0.361 nan 8.150 nan 0.000 0.452 210 D N -1.288 119.093 120.400 -0.032 0.000 2.349 210 D HA 0.220 4.860 4.640 -0.000 0.000 0.215 210 D C 1.304 177.365 176.300 -0.398 0.000 1.016 210 D CA 1.189 55.129 54.000 -0.100 0.000 0.870 210 D CB 0.251 41.138 40.800 0.145 0.000 0.917 210 D HN 0.581 nan 8.370 nan 0.000 0.524 211 G N 0.320 108.923 108.800 -0.328 0.000 2.138 211 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.193 211 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.193 211 G C -0.013 174.655 174.900 -0.387 0.000 0.998 211 G CA -0.609 44.279 45.100 -0.354 0.000 0.668 211 G HN 0.243 nan 8.290 nan 0.000 0.516 212 F N 1.205 121.120 119.950 -0.057 0.000 2.422 212 F HA 0.718 5.245 4.527 -0.000 0.000 0.333 212 F C 0.933 176.697 175.800 -0.060 0.000 1.095 212 F CA -0.487 57.477 58.000 -0.061 0.000 1.038 212 F CB 1.703 40.638 39.000 -0.109 0.000 1.156 212 F HN 0.264 nan 8.300 nan 0.000 0.483 213 A N 2.116 125.050 122.820 0.190 0.000 2.445 213 A HA 0.499 4.819 4.320 -0.000 0.000 0.242 213 A C -0.503 177.139 177.584 0.096 0.000 1.075 213 A CA -0.422 51.680 52.037 0.109 0.000 0.777 213 A CB 0.551 19.610 19.000 0.098 0.000 1.013 213 A HN 0.767 nan 8.150 nan 0.000 0.493 214 V N 0.885 120.851 119.914 0.088 0.000 2.628 214 V HA 0.821 4.941 4.120 -0.000 0.000 0.306 214 V C 0.354 176.545 176.094 0.163 0.000 1.045 214 V CA -0.281 62.094 62.300 0.126 0.000 0.905 214 V CB 1.224 33.113 31.823 0.109 0.000 0.997 214 V HN 1.690 nan 8.190 nan 0.000 0.436 215 A N 3.589 126.547 122.820 0.230 0.000 2.366 215 A HA 0.456 4.776 4.320 -0.000 0.000 0.249 215 A C 0.909 178.567 177.584 0.122 0.000 1.084 215 A CA 0.337 52.445 52.037 0.117 0.000 0.794 215 A CB 0.177 19.171 19.000 -0.010 0.000 1.034 215 A HN 1.167 nan 8.150 nan 0.000 0.491 216 E N 0.580 120.759 120.200 -0.036 0.000 2.285 216 E HA 0.112 4.462 4.350 -0.000 0.000 0.194 216 E C 0.491 176.952 176.600 -0.232 0.000 0.997 216 E CA 0.812 57.193 56.400 -0.031 0.000 0.845 216 E CB -0.165 29.514 29.700 -0.035 0.000 0.782 216 E HN 0.661 nan 8.360 nan 0.000 0.491 217 S N -1.301 114.009 115.700 -0.649 0.000 2.636 217 S HA 0.245 4.715 4.470 -0.000 0.000 0.268 217 S C 0.311 173.902 174.600 -1.682 0.000 1.159 217 S CA -0.893 56.579 58.200 -1.214 0.000 0.815 217 S CB 1.605 64.490 63.200 -0.525 0.000 1.130 217 S HN -0.016 nan 8.310 nan 0.000 0.471 218 K N 0.632 120.018 120.400 -1.689 0.000 2.032 218 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 218 K C 0.958 177.299 176.600 -0.431 0.000 1.048 218 K CA 2.594 58.224 56.287 -1.096 0.000 0.927 218 K CB -0.866 31.396 32.500 -0.398 0.000 0.712 218 K HN 0.701 nan 8.250 nan 0.000 0.441 219 D N 0.482 120.680 120.400 -0.336 0.000 2.117 219 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 219 D C 1.837 178.055 176.300 -0.137 0.000 0.987 219 D CA 1.472 55.362 54.000 -0.183 0.000 0.829 219 D CB -0.181 40.513 40.800 -0.177 0.000 0.961 219 D HN 0.369 nan 8.370 nan 0.000 0.460 220 A N 0.452 123.134 122.820 -0.229 0.000 1.940 220 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 220 A C 2.103 179.605 177.584 -0.137 0.000 1.176 220 A CA 1.138 53.070 52.037 -0.175 0.000 0.631 220 A CB -0.818 18.057 19.000 -0.209 0.000 0.814 220 A HN 0.273 nan 8.150 nan 0.000 0.446 221 L N -1.961 119.141 121.223 -0.203 0.000 2.056 221 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 221 L C 2.233 179.015 176.870 -0.146 0.000 1.078 221 L CA 1.752 56.488 54.840 -0.173 0.000 0.749 221 L CB -0.414 41.494 42.059 -0.251 0.000 0.901 221 L HN 0.351 nan 8.230 nan 0.000 0.433 222 F N 0.279 120.131 119.950 -0.165 0.000 2.186 222 F HA -0.173 4.354 4.527 0.000 0.000 0.299 222 F C 2.444 178.204 175.800 -0.066 0.000 1.090 222 F CA 1.660 59.604 58.000 -0.094 0.000 1.307 222 F CB -0.379 38.550 39.000 -0.119 0.000 1.019 222 F HN 0.147 nan 8.300 nan 0.000 0.489 223 E N -0.526 119.726 120.200 0.086 0.000 2.150 223 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 223 E C 1.826 178.433 176.600 0.010 0.000 0.985 223 E CA 1.145 57.563 56.400 0.029 0.000 0.814 223 E CB -0.152 29.544 29.700 -0.007 0.000 0.752 223 E HN 0.525 nan 8.360 nan 0.000 0.466 224 Q N -0.201 119.596 119.800 -0.005 0.000 2.319 224 Q HA 0.160 4.500 4.340 -0.000 0.000 0.209 224 Q C -0.118 175.883 176.000 0.001 0.000 0.884 224 Q CA -0.177 55.623 55.803 -0.004 0.000 0.938 224 Q CB 1.099 29.830 28.738 -0.011 0.000 1.098 224 Q HN -0.050 nan 8.270 nan 0.000 0.517 225 S N 1.609 117.303 115.700 -0.010 0.000 2.528 225 S HA 0.041 4.511 4.470 -0.000 0.000 0.277 225 S C 0.188 174.799 174.600 0.018 0.000 1.297 225 S CA -0.363 57.832 58.200 -0.008 0.000 1.052 225 S CB 0.804 63.972 63.200 -0.054 0.000 0.917 225 S HN 0.183 nan 8.310 nan 0.000 0.492 226 D N 1.426 121.843 120.400 0.028 0.000 2.216 226 D HA 0.045 4.685 4.640 -0.000 0.000 0.208 226 D C 0.135 176.453 176.300 0.030 0.000 0.960 226 D CA 0.945 54.968 54.000 0.039 0.000 0.861 226 D CB 0.304 41.130 40.800 0.042 0.000 0.985 226 D HN 0.271 nan 8.370 nan 0.000 0.493 227 V N 1.985 121.907 119.914 0.013 0.000 2.443 227 V HA 0.309 4.429 4.120 -0.000 0.000 0.293 227 V C -0.431 175.655 176.094 -0.015 0.000 1.021 227 V CA -0.697 61.595 62.300 -0.013 0.000 0.848 227 V CB 2.502 34.290 31.823 -0.058 0.000 0.998 227 V HN -0.014 nan 8.190 nan 0.000 0.424 228 L N 4.051 125.257 121.223 -0.029 0.000 2.287 228 L HA 0.711 5.051 4.340 -0.000 0.000 0.287 228 L C 0.015 176.789 176.870 -0.160 0.000 1.022 228 L CA 0.176 54.970 54.840 -0.077 0.000 0.814 228 L CB 1.761 43.748 42.059 -0.121 0.000 1.217 228 L HN 0.680 nan 8.230 nan 0.000 0.420 229 S N 3.785 119.406 115.700 -0.133 0.000 2.519 229 S HA 0.461 4.931 4.470 -0.000 0.000 0.309 229 S C -0.999 173.420 174.600 -0.301 0.000 1.100 229 S CA -0.528 57.519 58.200 -0.255 0.000 1.059 229 S CB 1.704 64.885 63.200 -0.031 0.000 1.008 229 S HN 0.478 nan 8.310 nan 0.000 0.478 230 V N 6.601 126.221 119.914 -0.489 0.000 2.407 230 V HA 0.562 4.682 4.120 -0.000 0.000 0.278 230 V C -0.904 174.810 176.094 -0.633 0.000 1.037 230 V CA -0.147 61.961 62.300 -0.321 0.000 0.900 230 V CB 0.933 32.710 31.823 -0.077 0.000 0.983 230 V HN 1.004 nan 8.190 nan 0.000 0.459 231 H N 7.343 126.383 119.070 -0.048 0.000 2.439 231 H HA 0.406 4.963 4.556 0.001 0.000 0.230 231 H C -0.730 174.546 175.328 -0.086 0.000 1.420 231 H CA -0.149 55.864 56.048 -0.058 0.000 1.305 231 H CB 0.615 30.351 29.762 -0.043 0.000 1.667 231 H HN 0.479 nan 8.280 nan 0.000 0.515 232 L N 1.023 122.203 121.223 -0.072 0.000 2.334 232 L HA 0.490 4.830 4.340 -0.000 0.000 0.273 232 L C 0.562 177.402 176.870 -0.049 0.000 1.013 232 L CA -1.069 53.706 54.840 -0.109 0.000 0.816 232 L CB 1.867 43.775 42.059 -0.251 0.000 1.278 232 L HN 0.078 nan 8.230 nan 0.000 0.431 233 R N 1.660 122.139 120.500 -0.034 0.000 2.441 233 R HA 0.335 4.675 4.340 -0.000 0.000 0.284 233 R C -0.619 175.670 176.300 -0.019 0.000 1.070 233 R CA -0.862 55.232 56.100 -0.010 0.000 1.047 233 R CB 1.265 31.565 30.300 -0.001 0.000 1.016 233 R HN 0.331 nan 8.270 nan 0.000 0.477 234 L N 4.097 125.318 121.223 -0.003 0.000 2.313 234 L HA 0.140 4.480 4.340 -0.000 0.000 0.282 234 L C -0.258 176.618 176.870 0.009 0.000 1.092 234 L CA 0.279 55.121 54.840 0.002 0.000 0.831 234 L CB 0.161 42.228 42.059 0.013 0.000 1.159 234 L HN 0.766 nan 8.230 nan 0.000 0.442 235 N N 1.345 120.050 118.700 0.008 0.000 3.600 235 N HA 0.358 5.098 4.740 -0.000 0.000 0.348 235 N C -0.146 175.374 175.510 0.017 0.000 1.649 235 N CA -0.397 52.661 53.050 0.013 0.000 0.710 235 N CB 0.215 38.707 38.487 0.008 0.000 2.380 235 N HN 0.363 nan 8.380 nan 0.000 0.631 236 D N -0.529 119.881 120.400 0.017 0.000 2.249 236 D HA -0.031 4.609 4.640 -0.000 0.000 0.205 236 D C 0.784 177.099 176.300 0.024 0.000 0.962 236 D CA 0.824 54.836 54.000 0.021 0.000 0.860 236 D CB 0.151 40.962 40.800 0.019 0.000 0.955 236 D HN 0.478 nan 8.370 nan 0.000 0.505 237 E N 0.500 120.714 120.200 0.023 0.000 2.107 237 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 237 E C 2.108 178.731 176.600 0.038 0.000 0.982 237 E CA 1.074 57.493 56.400 0.031 0.000 0.809 237 E CB -0.222 29.495 29.700 0.027 0.000 0.756 237 E HN 0.386 nan 8.360 nan 0.000 0.459 238 T N -1.866 112.702 114.554 0.023 0.000 3.040 238 T HA 0.123 4.473 4.350 -0.000 0.000 0.250 238 T C 1.076 175.793 174.700 0.028 0.000 1.058 238 T CA -0.393 61.717 62.100 0.016 0.000 0.988 238 T CB 0.192 69.040 68.868 -0.033 0.000 0.993 238 T HN -0.130 nan 8.240 nan 0.000 0.519 239 R N 1.904 122.422 120.500 0.030 0.000 2.458 239 R HA 0.178 4.518 4.340 -0.000 0.000 0.303 239 R C -0.013 176.313 176.300 0.044 0.000 1.013 239 R CA 0.690 56.810 56.100 0.035 0.000 1.026 239 R CB -0.437 29.881 30.300 0.031 0.000 0.948 239 R HN 0.374 nan 8.270 nan 0.000 0.417 240 S N 3.049 118.778 115.700 0.049 0.000 3.587 240 S HA -0.204 4.266 4.470 -0.000 0.000 0.337 240 S C 0.878 175.518 174.600 0.067 0.000 1.119 240 S CA 0.794 59.025 58.200 0.050 0.000 0.976 240 S CB -1.389 61.831 63.200 0.033 0.000 0.922 240 S HN 0.830 nan 8.310 nan 0.000 0.503 241 I N 0.177 120.808 120.570 0.101 0.000 2.830 241 I HA 0.068 4.238 4.170 -0.000 0.000 0.263 241 I C 0.445 176.684 176.117 0.204 0.000 1.230 241 I CA 1.158 62.554 61.300 0.161 0.000 1.480 241 I CB 0.182 38.300 38.000 0.197 0.000 1.095 241 I HN 0.388 nan 8.210 nan 0.000 0.455 242 I N 1.096 121.769 120.570 0.171 0.000 2.330 242 I HA 0.145 4.315 4.170 -0.000 0.000 0.289 242 I C 0.530 176.626 176.117 -0.036 0.000 1.001 242 I CA -0.464 60.890 61.300 0.089 0.000 1.193 242 I CB 1.378 39.522 38.000 0.240 0.000 1.345 242 I HN 0.055 nan 8.210 nan 0.000 0.461 243 T N 1.893 116.367 114.554 -0.133 0.000 2.897 243 T HA 0.344 4.694 4.350 -0.000 0.000 0.278 243 T C 1.250 175.848 174.700 -0.169 0.000 0.981 243 T CA -0.781 61.245 62.100 -0.123 0.000 0.973 243 T CB 1.754 70.556 68.868 -0.110 0.000 1.092 243 T HN 0.192 nan 8.240 nan 0.000 0.543 244 V N 1.256 121.094 119.914 -0.127 0.000 2.287 244 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 244 V C 3.171 179.174 176.094 -0.153 0.000 1.053 244 V CA 2.411 64.634 62.300 -0.127 0.000 1.027 244 V CB -1.681 30.090 31.823 -0.087 0.000 0.646 244 V HN 1.069 nan 8.190 nan 0.000 0.447 245 A N -0.454 122.278 122.820 -0.148 0.000 1.978 245 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 245 A C 2.032 179.478 177.584 -0.230 0.000 1.170 245 A CA 2.014 53.957 52.037 -0.156 0.000 0.636 245 A CB -0.553 18.370 19.000 -0.128 0.000 0.810 245 A HN 0.607 nan 8.150 nan 0.000 0.448 246 D N -0.057 120.130 120.400 -0.355 0.000 2.097 246 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 246 D C 1.975 177.956 176.300 -0.531 0.000 0.984 246 D CA 1.186 54.787 54.000 -0.665 0.000 0.826 246 D CB -0.197 39.944 40.800 -1.099 0.000 0.973 246 D HN 0.454 nan 8.370 nan 0.000 0.460 247 L N 0.957 121.970 121.223 -0.350 0.000 2.093 247 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 247 L C 2.569 179.387 176.870 -0.088 0.000 1.085 247 L CA 1.356 56.096 54.840 -0.167 0.000 0.755 247 L CB -0.569 41.343 42.059 -0.245 0.000 0.904 247 L HN 0.116 nan 8.230 nan 0.000 0.435 248 T N -3.636 110.851 114.554 -0.111 0.000 3.160 248 T HA -0.060 4.290 4.350 -0.000 0.000 0.257 248 T C 1.756 176.422 174.700 -0.057 0.000 1.147 248 T CA 0.306 62.360 62.100 -0.076 0.000 1.064 248 T CB -0.172 68.649 68.868 -0.078 0.000 0.949 248 T HN 0.275 nan 8.240 nan 0.000 0.526 249 R N -0.099 120.368 120.500 -0.055 0.000 2.276 249 R HA 0.329 4.669 4.340 -0.000 0.000 0.196 249 R C 0.643 176.958 176.300 0.024 0.000 0.961 249 R CA 0.075 56.159 56.100 -0.026 0.000 1.024 249 R CB -0.123 30.152 30.300 -0.043 0.000 0.940 249 R HN 0.451 nan 8.270 nan 0.000 0.480 250 M N 1.425 121.059 119.600 0.058 0.000 2.240 250 M HA 0.087 4.567 4.480 -0.000 0.000 0.333 250 M C 0.166 176.483 176.300 0.029 0.000 1.110 250 M CA 0.420 55.768 55.300 0.079 0.000 1.173 250 M CB 0.584 33.257 32.600 0.121 0.000 1.458 250 M HN -0.166 nan 8.290 nan 0.000 0.458 251 K N 2.845 123.262 120.400 0.028 0.000 2.485 251 K HA 0.031 4.351 4.320 -0.000 0.000 0.277 251 K C -1.551 175.038 176.600 -0.019 0.000 0.990 251 K CA -1.006 55.283 56.287 0.004 0.000 0.994 251 K CB 0.027 32.537 32.500 0.017 0.000 0.906 251 K HN 0.393 nan 8.250 nan 0.000 0.488 252 P HA -0.148 nan 4.420 nan 0.000 0.228 252 P C 0.728 177.875 177.300 -0.255 0.000 1.151 252 P CA 1.202 64.212 63.100 -0.150 0.000 0.770 252 P CB 0.023 31.622 31.700 -0.168 0.000 0.786 253 T N -4.293 110.194 114.554 -0.111 0.000 3.060 253 T HA 0.430 4.780 4.350 -0.000 0.000 0.249 253 T C 0.985 175.819 174.700 0.224 0.000 1.079 253 T CA -0.199 61.929 62.100 0.046 0.000 1.013 253 T CB -0.266 68.666 68.868 0.107 0.000 0.975 253 T HN 0.035 nan 8.240 nan 0.000 0.518 254 A N 1.576 124.470 122.820 0.123 0.000 2.351 254 A HA 0.660 4.980 4.320 -0.000 0.000 0.257 254 A C -0.274 177.407 177.584 0.162 0.000 1.087 254 A CA -0.673 51.439 52.037 0.126 0.000 0.798 254 A CB 0.166 19.219 19.000 0.089 0.000 1.033 254 A HN 0.520 nan 8.150 nan 0.000 0.488 255 L N 1.912 123.205 121.223 0.117 0.000 2.296 255 L HA 0.666 5.006 4.340 -0.000 0.000 0.286 255 L C -0.981 175.965 176.870 0.126 0.000 1.023 255 L CA -0.384 54.517 54.840 0.102 0.000 0.812 255 L CB 0.948 43.011 42.059 0.006 0.000 1.223 255 L HN 0.565 nan 8.230 nan 0.000 0.421 256 F N 5.979 125.932 119.950 0.004 0.000 2.404 256 F HA 0.664 5.191 4.527 0.000 0.000 0.354 256 F C -0.817 174.963 175.800 -0.033 0.000 1.122 256 F CA -0.483 57.514 58.000 -0.007 0.000 1.080 256 F CB 1.206 40.230 39.000 0.040 0.000 1.131 256 F HN 0.247 nan 8.300 nan 0.000 0.471 257 V N 5.754 125.255 119.914 -0.690 0.000 2.495 257 V HA 0.394 4.514 4.120 -0.000 0.000 0.298 257 V C -0.841 174.746 176.094 -0.845 0.000 1.031 257 V CA -0.826 61.129 62.300 -0.575 0.000 0.871 257 V CB 1.687 33.312 31.823 -0.330 0.000 0.988 257 V HN 0.725 nan 8.190 nan 0.000 0.432 258 N N 2.228 120.578 118.700 -0.584 0.000 2.577 258 N HA 0.281 5.021 4.740 -0.000 0.000 0.275 258 N C 0.378 175.697 175.510 -0.317 0.000 1.091 258 N CA -0.039 52.734 53.050 -0.462 0.000 0.843 258 N CB 1.928 40.228 38.487 -0.311 0.000 1.295 258 N HN 0.742 nan 8.380 nan 0.000 0.530 259 T N -1.347 113.046 114.554 -0.269 0.000 3.054 259 T HA 0.228 4.578 4.350 -0.000 0.000 0.255 259 T C 1.009 175.638 174.700 -0.118 0.000 1.035 259 T CA 0.062 62.059 62.100 -0.171 0.000 0.941 259 T CB 0.204 69.032 68.868 -0.067 0.000 1.026 259 T HN 0.149 nan 8.240 nan 0.000 0.533 260 S N 1.385 117.002 115.700 -0.138 0.000 2.291 260 S HA 0.381 4.851 4.470 -0.000 0.000 0.185 260 S C 0.485 175.039 174.600 -0.076 0.000 0.996 260 S CA 0.017 58.183 58.200 -0.056 0.000 0.997 260 S CB 0.078 63.238 63.200 -0.067 0.000 0.899 260 S HN 0.284 nan 8.310 nan 0.000 0.493 261 R N -0.477 119.974 120.500 -0.082 0.000 2.651 261 R HA 0.580 4.920 4.340 -0.000 0.000 0.278 261 R C 0.337 176.602 176.300 -0.059 0.000 1.010 261 R CA -0.244 55.815 56.100 -0.069 0.000 0.896 261 R CB 1.246 31.536 30.300 -0.016 0.000 1.211 261 R HN 0.366 nan 8.270 nan 0.000 0.456 262 A N 1.670 124.455 122.820 -0.059 0.000 1.969 262 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 262 A C 1.109 178.714 177.584 0.036 0.000 1.169 262 A CA 1.387 53.413 52.037 -0.017 0.000 0.635 262 A CB -0.071 18.930 19.000 0.001 0.000 0.810 262 A HN 0.707 nan 8.150 nan 0.000 0.445 263 E N 0.081 120.301 120.200 0.034 0.000 2.482 263 E HA 0.055 4.405 4.350 -0.000 0.000 0.196 263 E C 1.499 178.126 176.600 0.046 0.000 1.047 263 E CA 0.120 56.546 56.400 0.044 0.000 0.869 263 E CB -0.296 29.429 29.700 0.041 0.000 0.836 263 E HN 0.650 nan 8.360 nan 0.000 0.520 264 L N -0.045 121.206 121.223 0.047 0.000 2.191 264 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 264 L C 0.446 177.378 176.870 0.102 0.000 1.103 264 L CA 0.414 55.291 54.840 0.062 0.000 0.769 264 L CB -0.097 41.992 42.059 0.050 0.000 0.908 264 L HN -0.021 nan 8.230 nan 0.000 0.438 265 V N 0.349 120.325 119.914 0.103 0.000 2.472 265 V HA 0.102 4.222 4.120 -0.000 0.000 0.290 265 V C 0.242 176.365 176.094 0.049 0.000 1.037 265 V CA -1.091 61.261 62.300 0.085 0.000 0.908 265 V CB 1.529 33.407 31.823 0.091 0.000 0.985 265 V HN 0.281 nan 8.190 nan 0.000 0.454 266 E N 3.067 123.282 120.200 0.024 0.000 2.436 266 E HA 0.075 4.425 4.350 -0.000 0.000 0.262 266 E C -0.001 176.609 176.600 0.017 0.000 1.063 266 E CA -0.414 55.995 56.400 0.016 0.000 0.944 266 E CB 0.926 30.625 29.700 -0.002 0.000 0.950 266 E HN 0.699 nan 8.360 nan 0.000 0.444 267 E N 1.509 121.721 120.200 0.020 0.000 2.465 267 E HA -0.131 4.219 4.350 -0.000 0.000 0.260 267 E C -0.433 176.174 176.600 0.011 0.000 0.980 267 E CA 0.384 56.798 56.400 0.023 0.000 0.927 267 E CB 0.128 29.841 29.700 0.022 0.000 0.934 267 E HN 0.680 nan 8.360 nan 0.000 0.459 268 N N 1.943 120.652 118.700 0.015 0.000 2.815 268 N HA -0.241 4.499 4.740 -0.000 0.000 0.247 268 N C 0.815 176.321 175.510 -0.006 0.000 1.030 268 N CA 1.034 54.086 53.050 0.003 0.000 0.881 268 N CB -1.134 37.348 38.487 -0.009 0.000 1.134 268 N HN 0.638 nan 8.380 nan 0.000 0.582 269 G N -0.720 108.074 108.800 -0.010 0.000 2.408 269 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 269 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 269 G C 1.357 176.227 174.900 -0.050 0.000 1.150 269 G CA 0.990 46.068 45.100 -0.037 0.000 0.776 269 G HN 0.227 nan 8.290 nan 0.000 0.542 270 M N 0.338 119.923 119.600 -0.025 0.000 2.099 270 M HA -0.022 4.458 4.480 -0.000 0.000 0.262 270 M C 2.743 179.047 176.300 0.006 0.000 1.067 270 M CA 0.963 56.253 55.300 -0.017 0.000 1.124 270 M CB -0.522 32.111 32.600 0.055 0.000 1.353 270 M HN 0.137 nan 8.290 nan 0.000 0.410 271 V N -0.048 119.878 119.914 0.020 0.000 2.343 271 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 271 V C 2.325 178.417 176.094 -0.003 0.000 1.051 271 V CA 2.081 64.391 62.300 0.017 0.000 1.036 271 V CB -0.983 30.845 31.823 0.008 0.000 0.654 271 V HN 0.497 nan 8.190 nan 0.000 0.451 272 T N 0.383 114.927 114.554 -0.017 0.000 2.652 272 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 272 T C 2.049 176.730 174.700 -0.032 0.000 1.039 272 T CA 1.875 63.959 62.100 -0.026 0.000 1.153 272 T CB -0.493 68.355 68.868 -0.033 0.000 0.863 272 T HN 0.582 nan 8.240 nan 0.000 0.428 273 A N 1.120 123.913 122.820 -0.045 0.000 1.877 273 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 273 A C 2.353 179.916 177.584 -0.034 0.000 1.186 273 A CA 1.327 53.331 52.037 -0.055 0.000 0.620 273 A CB -0.956 17.990 19.000 -0.089 0.000 0.822 273 A HN 0.477 nan 8.150 nan 0.000 0.443 274 L N -0.256 120.959 121.223 -0.014 0.000 2.079 274 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 274 L C 2.107 178.977 176.870 0.001 0.000 1.081 274 L CA 1.221 56.067 54.840 0.009 0.000 0.752 274 L CB -0.615 41.468 42.059 0.039 0.000 0.896 274 L HN 0.372 nan 8.230 nan 0.000 0.433 275 N N 0.244 118.941 118.700 -0.005 0.000 2.453 275 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 275 N C 1.474 176.971 175.510 -0.021 0.000 1.041 275 N CA 0.946 53.990 53.050 -0.010 0.000 0.900 275 N CB -0.011 38.470 38.487 -0.010 0.000 0.961 275 N HN 0.343 nan 8.380 nan 0.000 0.443 276 R N -0.776 119.707 120.500 -0.028 0.000 2.393 276 R HA 0.185 4.525 4.340 -0.000 0.000 0.244 276 R C 0.833 177.105 176.300 -0.046 0.000 0.920 276 R CA 0.345 56.423 56.100 -0.037 0.000 1.076 276 R CB 0.472 30.748 30.300 -0.039 0.000 1.119 276 R HN 0.108 nan 8.270 nan 0.000 0.524 277 G N 1.701 110.474 108.800 -0.046 0.000 2.179 277 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 277 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 277 G C 0.069 174.923 174.900 -0.077 0.000 0.977 277 G CA -0.035 45.024 45.100 -0.069 0.000 0.641 277 G HN 0.292 nan 8.290 nan 0.000 0.533 278 R N 0.929 121.397 120.500 -0.053 0.000 2.473 278 R HA 0.414 4.754 4.340 -0.000 0.000 0.303 278 R C -2.583 173.699 176.300 -0.031 0.000 1.002 278 R CA -1.727 54.347 56.100 -0.043 0.000 0.884 278 R CB 2.776 33.048 30.300 -0.046 0.000 1.173 278 R HN 0.181 nan 8.270 nan 0.000 0.464 279 P HA 0.079 nan 4.420 nan 0.000 0.279 279 P C 0.329 177.650 177.300 0.035 0.000 1.282 279 P CA -0.209 62.913 63.100 0.037 0.000 0.788 279 P CB 0.840 32.602 31.700 0.103 0.000 1.139 280 G N -0.894 107.945 108.800 0.064 0.000 2.430 280 G HA2 0.053 4.013 3.960 -0.000 0.000 0.216 280 G HA3 0.053 4.013 3.960 -0.000 0.000 0.216 280 G C 0.613 175.694 174.900 0.302 0.000 1.146 280 G CA 0.550 45.688 45.100 0.062 0.000 0.793 280 G HN 0.495 nan 8.290 nan 0.000 0.537 281 M N -0.489 119.280 119.600 0.282 0.000 2.520 281 M HA 0.647 5.127 4.480 -0.000 0.000 0.283 281 M C -1.900 174.498 176.300 0.164 0.000 1.237 281 M CA -0.681 54.743 55.300 0.207 0.000 0.885 281 M CB 2.366 35.055 32.600 0.148 0.000 1.727 281 M HN 0.069 nan 8.290 nan 0.000 0.468 282 A N 2.139 125.040 122.820 0.134 0.000 2.413 282 A HA 0.980 5.300 4.320 -0.000 0.000 0.307 282 A C -1.459 176.156 177.584 0.051 0.000 1.087 282 A CA -0.555 51.569 52.037 0.145 0.000 0.750 282 A CB 1.680 20.813 19.000 0.222 0.000 1.296 282 A HN 1.006 nan 8.150 nan 0.000 0.423 283 A N 2.083 124.895 122.820 -0.013 0.000 2.310 283 A HA 0.664 4.984 4.320 -0.000 0.000 0.304 283 A C -0.909 176.607 177.584 -0.114 0.000 1.231 283 A CA -0.302 51.696 52.037 -0.065 0.000 0.799 283 A CB 0.283 19.218 19.000 -0.109 0.000 1.162 283 A HN 0.603 nan 8.150 nan 0.000 0.486 284 I N 2.441 122.952 120.570 -0.099 0.000 2.436 284 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 284 I C 0.101 176.039 176.117 -0.298 0.000 1.010 284 I CA -0.218 60.948 61.300 -0.223 0.000 1.098 284 I CB 1.800 39.668 38.000 -0.221 0.000 1.266 284 I HN 0.809 nan 8.210 nan 0.000 0.434 285 D N 4.171 124.347 120.400 -0.374 0.000 2.417 285 D HA 0.124 4.764 4.640 -0.000 0.000 0.207 285 D C -0.040 175.947 176.300 -0.522 0.000 1.075 285 D CA 0.541 54.368 54.000 -0.287 0.000 0.851 285 D CB 0.871 41.579 40.800 -0.153 0.000 0.976 285 D HN 0.311 nan 8.370 nan 0.000 0.505 286 V N -1.549 117.845 119.914 -0.867 0.000 2.789 286 V HA 0.722 4.842 4.120 -0.000 0.000 0.311 286 V C -0.866 174.670 176.094 -0.930 0.000 1.073 286 V CA -0.990 60.842 62.300 -0.779 0.000 0.921 286 V CB 1.421 32.908 31.823 -0.559 0.000 1.009 286 V HN -0.128 nan 8.190 nan 0.000 0.426 287 F N 0.514 120.416 119.950 -0.080 0.000 2.620 287 F HA 0.643 5.170 4.527 0.000 0.000 0.320 287 F C 1.250 177.069 175.800 0.031 0.000 1.069 287 F CA -0.829 57.160 58.000 -0.018 0.000 0.953 287 F CB 2.021 40.972 39.000 -0.082 0.000 1.322 287 F HN 0.530 nan 8.300 nan 0.000 0.479 288 E N -0.088 120.273 120.200 0.269 0.000 2.077 288 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 288 E C -0.138 176.561 176.600 0.165 0.000 0.989 288 E CA 1.316 57.823 56.400 0.178 0.000 0.800 288 E CB 0.091 29.890 29.700 0.163 0.000 0.746 288 E HN 0.462 nan 8.360 nan 0.000 0.452 289 T N 0.698 115.367 114.554 0.193 0.000 2.841 289 T HA 0.413 4.763 4.350 -0.000 0.000 0.285 289 T C -0.970 173.808 174.700 0.131 0.000 0.991 289 T CA -0.662 61.523 62.100 0.142 0.000 0.966 289 T CB 1.498 70.436 68.868 0.116 0.000 0.962 289 T HN -0.069 nan 8.240 nan 0.000 0.438 290 E N 2.986 123.262 120.200 0.126 0.000 2.266 290 E HA 0.431 4.780 4.350 -0.000 0.000 0.268 290 E C -2.623 174.029 176.600 0.087 0.000 0.879 290 E CA -2.346 54.118 56.400 0.106 0.000 0.762 290 E CB 1.876 31.696 29.700 0.200 0.000 1.199 290 E HN 0.294 nan 8.360 nan 0.000 0.422 291 P HA -0.001 nan 4.420 nan 0.000 0.268 291 P C -0.311 176.937 177.300 -0.087 0.000 1.208 291 P CA 0.073 63.136 63.100 -0.063 0.000 0.777 291 P CB 0.373 32.021 31.700 -0.088 0.000 0.875 292 I N -0.732 119.710 120.570 -0.213 0.000 3.078 292 I HA 0.488 4.658 4.170 -0.000 0.000 0.318 292 I C -0.510 175.518 176.117 -0.148 0.000 1.016 292 I CA -0.920 60.244 61.300 -0.227 0.000 1.130 292 I CB 0.616 38.259 38.000 -0.595 0.000 1.397 292 I HN 0.070 nan 8.210 nan 0.000 0.570 293 L N 1.336 122.517 121.223 -0.071 0.000 2.304 293 L HA 0.363 4.703 4.340 -0.000 0.000 0.268 293 L C 1.264 178.114 176.870 -0.032 0.000 1.010 293 L CA -0.602 54.213 54.840 -0.041 0.000 0.813 293 L CB 1.395 43.450 42.059 -0.007 0.000 1.315 293 L HN 0.709 nan 8.230 nan 0.000 0.445 294 Q N 0.947 120.730 119.800 -0.027 0.000 2.133 294 Q HA -0.187 4.153 4.340 -0.000 0.000 0.208 294 Q C 1.557 177.560 176.000 0.005 0.000 0.991 294 Q CA 1.934 57.726 55.803 -0.018 0.000 0.867 294 Q CB -0.171 28.559 28.738 -0.013 0.000 0.911 294 Q HN 0.933 nan 8.270 nan 0.000 0.417 295 G N -0.758 108.050 108.800 0.013 0.000 3.181 295 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.219 295 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.219 295 G C -0.015 174.900 174.900 0.026 0.000 1.182 295 G CA -0.362 44.746 45.100 0.014 0.000 0.791 295 G HN 0.304 nan 8.290 nan 0.000 0.537 296 H N 0.989 120.026 119.070 -0.054 0.000 3.034 296 H HA 0.012 4.568 4.556 0.000 0.000 0.324 296 H C 1.406 176.721 175.328 -0.022 0.000 1.015 296 H CA 0.938 56.954 56.048 -0.053 0.000 1.429 296 H CB 1.048 30.739 29.762 -0.119 0.000 1.429 296 H HN 0.060 nan 8.280 nan 0.000 0.585 297 T N 5.584 119.982 114.554 -0.260 0.000 2.684 297 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 297 T C 2.432 177.164 174.700 0.055 0.000 1.036 297 T CA 1.210 63.252 62.100 -0.096 0.000 1.148 297 T CB -0.000 68.784 68.868 -0.140 0.000 0.863 297 T HN 0.541 nan 8.240 nan 0.000 0.436 298 L N 0.119 121.459 121.223 0.195 0.000 2.141 298 L HA -0.006 4.334 4.340 -0.000 0.000 0.209 298 L C 2.422 179.430 176.870 0.231 0.000 1.094 298 L CA 0.518 55.517 54.840 0.265 0.000 0.763 298 L CB -0.432 41.865 42.059 0.396 0.000 0.908 298 L HN 0.205 nan 8.230 nan 0.000 0.437 299 L N -0.055 121.326 121.223 0.263 0.000 2.083 299 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 299 L C 2.520 179.433 176.870 0.070 0.000 1.083 299 L CA 1.625 56.528 54.840 0.106 0.000 0.752 299 L CB -0.434 41.643 42.059 0.031 0.000 0.899 299 L HN 0.038 nan 8.230 nan 0.000 0.433 300 R N -1.154 119.388 120.500 0.070 0.000 2.189 300 R HA 0.052 4.392 4.340 -0.000 0.000 0.223 300 R C 0.567 176.889 176.300 0.037 0.000 1.092 300 R CA 0.444 56.568 56.100 0.039 0.000 0.989 300 R CB -0.341 29.975 30.300 0.026 0.000 0.876 300 R HN 0.295 nan 8.270 nan 0.000 0.457 301 M N 0.761 120.393 119.600 0.053 0.000 2.200 301 M HA 0.004 4.484 4.480 -0.000 0.000 0.355 301 M C 1.413 177.737 176.300 0.040 0.000 1.283 301 M CA 0.269 55.598 55.300 0.048 0.000 1.124 301 M CB 1.284 33.922 32.600 0.064 0.000 1.625 301 M HN 0.168 nan 8.290 nan 0.000 0.463 302 E N 3.159 123.376 120.200 0.028 0.000 2.208 302 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 302 E C 0.662 177.271 176.600 0.016 0.000 0.988 302 E CA 1.281 57.688 56.400 0.013 0.000 0.828 302 E CB 0.097 29.799 29.700 0.002 0.000 0.763 302 E HN 0.794 nan 8.360 nan 0.000 0.478 303 N N 0.639 119.367 118.700 0.046 0.000 2.295 303 N HA 0.004 4.744 4.740 -0.000 0.000 0.221 303 N C -0.950 174.603 175.510 0.072 0.000 1.129 303 N CA -0.243 52.849 53.050 0.069 0.000 0.836 303 N CB -0.135 38.435 38.487 0.138 0.000 1.040 303 N HN 0.043 nan 8.380 nan 0.000 0.494 304 C N 1.180 120.517 119.300 0.062 0.000 2.346 304 C HA 0.552 5.012 4.460 -0.000 0.000 0.326 304 C C -0.260 174.764 174.990 0.056 0.000 1.224 304 C CA -1.115 57.949 59.018 0.076 0.000 1.408 304 C CB -0.699 27.108 27.740 0.112 0.000 2.089 304 C HN 0.370 nan 8.230 nan 0.000 0.456 305 I N 5.776 126.366 120.570 0.033 0.000 2.337 305 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 305 I C 0.013 176.160 176.117 0.051 0.000 1.046 305 I CA 0.145 61.456 61.300 0.019 0.000 1.324 305 I CB 0.498 38.484 38.000 -0.023 0.000 1.409 305 I HN 0.579 nan 8.210 nan 0.000 0.494 306 C N 4.627 123.981 119.300 0.090 0.000 2.298 306 C HA 0.577 5.037 4.460 -0.000 0.000 0.323 306 C C 0.629 175.713 174.990 0.157 0.000 1.284 306 C CA -0.552 58.586 59.018 0.200 0.000 1.577 306 C CB 0.789 28.692 27.740 0.273 0.000 2.249 306 C HN 0.779 nan 8.230 nan 0.000 0.497 307 T N 0.456 115.113 114.554 0.172 0.000 2.888 307 T HA 0.562 4.912 4.350 -0.000 0.000 0.284 307 T C -2.698 172.138 174.700 0.227 0.000 1.017 307 T CA -1.925 60.248 62.100 0.123 0.000 1.022 307 T CB 1.734 70.631 68.868 0.048 0.000 1.013 307 T HN 0.450 nan 8.240 nan 0.000 0.465 308 P HA 0.153 nan 4.420 nan 0.000 0.220 308 P C 0.065 177.508 177.300 0.238 0.000 1.806 308 P CA 0.059 63.259 63.100 0.167 0.000 0.976 308 P CB -1.281 30.422 31.700 0.005 0.000 1.952 309 H N 1.631 120.795 119.070 0.156 0.000 2.604 309 H HA -0.152 4.404 4.556 -0.000 0.000 0.321 309 H C 0.624 176.018 175.328 0.110 0.000 1.132 309 H CA -0.259 55.858 56.048 0.117 0.000 1.129 309 H CB -0.775 29.075 29.762 0.145 0.000 1.526 309 H HN 0.413 nan 8.280 nan 0.000 0.415 310 I N -2.879 117.823 120.570 0.220 0.000 3.875 310 I HA 0.265 4.435 4.170 -0.000 0.000 0.329 310 I C 2.124 178.286 176.117 0.075 0.000 1.295 310 I CA 0.328 61.697 61.300 0.115 0.000 1.129 310 I CB 0.258 38.286 38.000 0.047 0.000 1.008 310 I HN 0.313 nan 8.210 nan 0.000 0.413 311 G N 1.841 110.714 108.800 0.121 0.000 2.505 311 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 311 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 311 G C 1.171 175.914 174.900 -0.261 0.000 1.145 311 G CA 1.229 46.285 45.100 -0.074 0.000 0.761 311 G HN 0.584 nan 8.290 nan 0.000 0.571 312 Y N -0.515 119.783 120.300 -0.003 0.000 2.458 312 Y HA 0.346 4.895 4.550 -0.000 0.000 0.256 312 Y C 0.841 176.679 175.900 -0.103 0.000 1.159 312 Y CA -0.552 57.484 58.100 -0.107 0.000 1.261 312 Y CB 0.758 39.096 38.460 -0.204 0.000 1.119 312 Y HN -0.076 nan 8.280 nan 0.000 0.524 313 V N 2.437 122.361 119.914 0.016 0.000 2.313 313 V HA 0.157 4.277 4.120 -0.000 0.000 0.252 313 V C 0.039 175.966 176.094 -0.280 0.000 1.112 313 V CA 0.014 62.201 62.300 -0.189 0.000 0.984 313 V CB -0.018 31.753 31.823 -0.087 0.000 1.157 313 V HN 0.172 nan 8.190 nan 0.000 0.493 314 E N 3.731 123.716 120.200 -0.359 0.000 2.375 314 E HA 0.292 4.642 4.350 -0.000 0.000 0.280 314 E C 0.584 177.072 176.600 -0.187 0.000 0.972 314 E CA -0.750 55.523 56.400 -0.212 0.000 0.782 314 E CB 2.073 31.709 29.700 -0.106 0.000 1.229 314 E HN 0.357 nan 8.360 nan 0.000 0.439 315 R N 1.892 122.324 120.500 -0.114 0.000 2.115 315 R HA -0.260 4.080 4.340 -0.000 0.000 0.239 315 R C 1.653 177.993 176.300 0.066 0.000 1.133 315 R CA 2.726 58.808 56.100 -0.030 0.000 0.935 315 R CB -0.080 30.210 30.300 -0.016 0.000 0.853 315 R HN 0.537 nan 8.270 nan 0.000 0.433 316 E N -0.216 120.020 120.200 0.060 0.000 2.072 316 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 316 E C 1.909 178.600 176.600 0.151 0.000 0.982 316 E CA 1.545 58.002 56.400 0.097 0.000 0.803 316 E CB -0.266 29.476 29.700 0.070 0.000 0.755 316 E HN 0.237 nan 8.360 nan 0.000 0.453 317 S N -1.133 114.646 115.700 0.133 0.000 2.368 317 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 317 S C 1.786 176.557 174.600 0.284 0.000 1.044 317 S CA 1.515 59.814 58.200 0.165 0.000 1.062 317 S CB -0.588 62.621 63.200 0.015 0.000 0.931 317 S HN 0.461 nan 8.310 nan 0.000 0.440 318 Y N 2.042 122.389 120.300 0.078 0.000 2.165 318 Y HA -0.048 4.501 4.550 -0.001 0.000 0.286 318 Y C 2.705 178.790 175.900 0.308 0.000 1.155 318 Y CA 1.239 59.497 58.100 0.263 0.000 1.164 318 Y CB -0.850 37.755 38.460 0.242 0.000 0.978 318 Y HN 0.329 nan 8.280 nan 0.000 0.513 319 E N -0.382 120.021 120.200 0.338 0.000 2.085 319 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 319 E C 2.352 179.060 176.600 0.180 0.000 0.994 319 E CA 1.477 58.010 56.400 0.221 0.000 0.801 319 E CB -0.602 29.192 29.700 0.157 0.000 0.743 319 E HN 0.540 nan 8.360 nan 0.000 0.453 320 M N -0.493 119.229 119.600 0.203 0.000 2.077 320 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 320 M C 2.098 178.468 176.300 0.116 0.000 1.070 320 M CA 1.580 56.975 55.300 0.160 0.000 1.125 320 M CB -0.283 32.437 32.600 0.200 0.000 1.339 320 M HN 0.057 nan 8.290 nan 0.000 0.409 321 Y N -0.661 119.590 120.300 -0.082 0.000 2.145 321 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 321 Y C 1.932 177.547 175.900 -0.476 0.000 1.145 321 Y CA 1.437 59.361 58.100 -0.293 0.000 1.148 321 Y CB -0.231 37.974 38.460 -0.425 0.000 0.981 321 Y HN 0.206 nan 8.280 nan 0.000 0.507 322 F N -1.005 118.830 119.950 -0.191 0.000 2.293 322 F HA 0.004 4.531 4.527 -0.000 0.000 0.297 322 F C 2.389 177.752 175.800 -0.728 0.000 1.089 322 F CA 0.996 58.611 58.000 -0.641 0.000 1.377 322 F CB -0.969 37.547 39.000 -0.807 0.000 1.051 322 F HN -0.034 nan 8.300 nan 0.000 0.511 323 G N 0.595 109.302 108.800 -0.155 0.000 2.421 323 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 323 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 323 G C 1.775 176.654 174.900 -0.034 0.000 1.171 323 G CA 1.002 46.072 45.100 -0.051 0.000 0.775 323 G HN 0.332 nan 8.290 nan 0.000 0.543 324 I N 1.364 121.891 120.570 -0.073 0.000 2.226 324 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 324 I C 3.292 179.379 176.117 -0.050 0.000 1.100 324 I CA 0.969 62.229 61.300 -0.066 0.000 1.374 324 I CB -0.247 37.683 38.000 -0.116 0.000 1.057 324 I HN 0.243 nan 8.210 nan 0.000 0.413 325 A N 0.964 123.718 122.820 -0.111 0.000 1.933 325 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 325 A C 2.057 179.763 177.584 0.202 0.000 1.175 325 A CA 1.508 53.531 52.037 -0.023 0.000 0.628 325 A CB -0.700 18.236 19.000 -0.106 0.000 0.814 325 A HN 0.312 nan 8.150 nan 0.000 0.444 326 F N -0.387 119.595 119.950 0.052 0.000 2.128 326 F HA -0.067 4.460 4.527 0.000 0.000 0.295 326 F C 2.521 178.324 175.800 0.004 0.000 1.100 326 F CA 1.258 59.276 58.000 0.031 0.000 1.260 326 F CB -1.332 37.697 39.000 0.048 0.000 1.009 326 F HN 0.290 nan 8.300 nan 0.000 0.476 327 Q N 1.083 121.000 119.800 0.194 0.000 2.096 327 Q HA -0.190 4.149 4.340 -0.000 0.000 0.204 327 Q C 1.867 177.906 176.000 0.064 0.000 0.982 327 Q CA 1.811 57.676 55.803 0.103 0.000 0.850 327 Q CB -0.526 28.252 28.738 0.065 0.000 0.901 327 Q HN 0.190 nan 8.270 nan 0.000 0.422 328 N N -0.026 118.704 118.700 0.051 0.000 2.091 328 N HA -0.180 4.560 4.740 -0.000 0.000 0.193 328 N C 1.685 177.209 175.510 0.023 0.000 1.021 328 N CA 1.672 54.738 53.050 0.026 0.000 0.862 328 N CB -0.352 38.142 38.487 0.012 0.000 1.018 328 N HN 0.381 nan 8.380 nan 0.000 0.429 329 I N 0.741 121.332 120.570 0.035 0.000 2.142 329 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 329 I C 2.044 178.152 176.117 -0.016 0.000 1.078 329 I CA 0.887 62.181 61.300 -0.010 0.000 1.343 329 I CB -0.321 37.648 38.000 -0.053 0.000 1.046 329 I HN 0.082 nan 8.210 nan 0.000 0.405 330 L N 0.223 121.454 121.223 0.013 0.000 2.042 330 L HA -0.256 4.083 4.340 -0.000 0.000 0.210 330 L C 2.205 179.093 176.870 0.029 0.000 1.076 330 L CA 1.336 56.198 54.840 0.036 0.000 0.749 330 L CB -0.868 41.225 42.059 0.057 0.000 0.893 330 L HN 0.282 nan 8.230 nan 0.000 0.432 331 D N 0.522 120.936 120.400 0.023 0.000 2.084 331 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 331 D C 2.070 178.375 176.300 0.009 0.000 0.990 331 D CA 1.666 55.675 54.000 0.015 0.000 0.826 331 D CB -0.260 40.547 40.800 0.012 0.000 0.971 331 D HN 0.484 nan 8.370 nan 0.000 0.453 332 I N -1.090 119.482 120.570 0.004 0.000 2.361 332 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 332 I C 2.049 178.166 176.117 0.001 0.000 1.133 332 I CA 1.218 62.518 61.300 -0.001 0.000 1.413 332 I CB -0.619 37.377 38.000 -0.007 0.000 1.073 332 I HN -0.077 nan 8.210 nan 0.000 0.424 333 L N 0.100 121.326 121.223 0.004 0.000 2.191 333 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 333 L C 2.107 178.987 176.870 0.016 0.000 1.103 333 L CA 0.927 55.775 54.840 0.014 0.000 0.769 333 L CB -0.668 41.410 42.059 0.032 0.000 0.908 333 L HN 0.371 nan 8.230 nan 0.000 0.438 334 Q N -0.369 119.440 119.800 0.015 0.000 2.403 334 Q HA 0.123 4.463 4.340 -0.000 0.000 0.203 334 Q C 1.533 177.537 176.000 0.007 0.000 0.932 334 Q CA 0.784 56.594 55.803 0.012 0.000 0.945 334 Q CB 0.698 29.444 28.738 0.013 0.000 1.045 334 Q HN 0.552 nan 8.270 nan 0.000 0.511 335 G N 1.472 110.275 108.800 0.005 0.000 2.194 335 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.236 335 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.236 335 G C 0.229 175.129 174.900 0.000 0.000 0.987 335 G CA 0.080 45.181 45.100 0.002 0.000 0.635 335 G HN 0.360 nan 8.290 nan 0.000 0.520 336 N N 0.912 119.613 118.700 0.001 0.000 2.402 336 N HA 0.379 5.119 4.740 -0.000 0.000 0.252 336 N C 1.181 176.689 175.510 -0.003 0.000 1.118 336 N CA 0.457 53.507 53.050 -0.000 0.000 0.945 336 N CB 1.167 39.655 38.487 0.001 0.000 1.147 336 N HN 0.814 nan 8.380 nan 0.000 0.495 337 V N -0.008 119.904 119.914 -0.005 0.000 3.177 337 V HA 0.284 4.404 4.120 -0.000 0.000 0.342 337 V C 0.726 176.815 176.094 -0.010 0.000 1.379 337 V CA -0.304 61.991 62.300 -0.007 0.000 1.191 337 V CB 0.103 31.922 31.823 -0.007 0.000 1.167 337 V HN 0.267 nan 8.190 nan 0.000 0.471 338 D N 2.574 122.968 120.400 -0.009 0.000 2.149 338 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 338 D C 2.345 178.636 176.300 -0.016 0.000 0.990 338 D CA 2.213 56.205 54.000 -0.012 0.000 0.839 338 D CB -0.137 40.656 40.800 -0.012 0.000 0.948 338 D HN 0.744 nan 8.370 nan 0.000 0.460 339 S N -0.221 115.469 115.700 -0.017 0.000 2.607 339 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 339 S C 0.804 175.391 174.600 -0.023 0.000 0.969 339 S CA -0.311 57.876 58.200 -0.022 0.000 0.927 339 S CB -0.184 63.003 63.200 -0.022 0.000 0.772 339 S HN -0.074 nan 8.310 nan 0.000 0.533 340 V N 2.518 122.421 119.914 -0.019 0.000 2.439 340 V HA 0.428 4.548 4.120 -0.000 0.000 0.271 340 V C 1.502 177.583 176.094 -0.021 0.000 1.040 340 V CA 0.191 62.479 62.300 -0.019 0.000 1.002 340 V CB 0.126 31.939 31.823 -0.016 0.000 1.000 340 V HN 0.518 nan 8.190 nan 0.000 0.477 341 A N 4.886 127.691 122.820 -0.024 0.000 2.014 341 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 341 A C 1.125 178.695 177.584 -0.023 0.000 1.163 341 A CA 1.018 53.039 52.037 -0.025 0.000 0.652 341 A CB -0.199 18.783 19.000 -0.030 0.000 0.808 341 A HN 0.876 nan 8.150 nan 0.000 0.449 342 N N -0.647 118.039 118.700 -0.023 0.000 2.918 342 N HA 0.198 4.938 4.740 -0.000 0.000 0.270 342 N C -2.647 172.853 175.510 -0.017 0.000 1.536 342 N CA -1.835 51.203 53.050 -0.020 0.000 0.877 342 N CB 0.654 39.127 38.487 -0.023 0.000 1.190 342 N HN 0.096 nan 8.380 nan 0.000 0.492 343 P HA -0.055 nan 4.420 nan 0.000 0.230 343 P C 0.936 178.229 177.300 -0.011 0.000 1.158 343 P CA 0.938 64.030 63.100 -0.012 0.000 0.769 343 P CB -0.046 31.647 31.700 -0.012 0.000 0.807 344 T N -3.480 111.068 114.554 -0.011 0.000 3.118 344 T HA 0.187 4.536 4.350 -0.000 0.000 0.260 344 T C 1.826 176.520 174.700 -0.010 0.000 1.139 344 T CA 0.654 62.748 62.100 -0.010 0.000 1.085 344 T CB -0.673 68.189 68.868 -0.009 0.000 0.934 344 T HN 0.011 nan 8.240 nan 0.000 0.518 345 A N 1.118 123.931 122.820 -0.012 0.000 2.168 345 A HA 0.343 4.663 4.320 -0.000 0.000 0.215 345 A C 2.124 179.702 177.584 -0.010 0.000 1.152 345 A CA 0.465 52.495 52.037 -0.012 0.000 0.716 345 A CB -0.677 18.314 19.000 -0.014 0.000 0.794 345 A HN 0.567 nan 8.150 nan 0.000 0.465 346 L N -0.739 120.478 121.223 -0.009 0.000 2.418 346 L HA 0.127 4.467 4.340 -0.000 0.000 0.218 346 L C 1.563 178.429 176.870 -0.007 0.000 1.125 346 L CA 0.094 54.929 54.840 -0.008 0.000 0.835 346 L CB -0.347 41.707 42.059 -0.008 0.000 0.953 346 L HN 0.374 nan 8.230 nan 0.000 0.454 347 A N 1.153 123.969 122.820 -0.007 0.000 2.445 347 A HA 0.344 4.663 4.320 -0.000 0.000 0.242 347 A C -2.080 175.501 177.584 -0.005 0.000 1.075 347 A CA -0.987 51.047 52.037 -0.006 0.000 0.777 347 A CB -0.481 18.515 19.000 -0.006 0.000 1.013 347 A HN -0.044 nan 8.150 nan 0.000 0.493 348 P HA 0.208 nan 4.420 nan 0.000 0.272 348 P C 0.733 178.030 177.300 -0.004 0.000 1.230 348 P CA 0.401 63.498 63.100 -0.004 0.000 0.788 348 P CB 0.929 32.627 31.700 -0.003 0.000 0.949 349 A N 2.316 125.133 122.820 -0.004 0.000 1.986 349 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 349 A C 2.252 179.834 177.584 -0.003 0.000 1.171 349 A CA 1.479 53.514 52.037 -0.004 0.000 0.640 349 A CB -1.394 17.604 19.000 -0.003 0.000 0.811 349 A HN 0.538 nan 8.150 nan 0.000 0.451 350 L N -0.734 120.488 121.223 -0.003 0.000 2.005 350 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 350 L C 2.524 179.392 176.870 -0.003 0.000 1.072 350 L CA 1.485 56.324 54.840 -0.003 0.000 0.744 350 L CB -0.458 41.599 42.059 -0.002 0.000 0.895 350 L HN 0.394 nan 8.230 nan 0.000 0.433 351 I N -1.045 119.523 120.570 -0.003 0.000 2.252 351 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 351 I C 1.914 178.028 176.117 -0.004 0.000 1.102 351 I CA 0.558 61.856 61.300 -0.003 0.000 1.385 351 I CB -0.290 37.708 38.000 -0.003 0.000 1.064 351 I HN 0.204 nan 8.210 nan 0.000 0.414 352 R N 0.000 120.497 120.500 -0.004 0.000 2.786 352 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 352 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 352 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 352 R HN 0.000 nan 8.270 nan 0.000 0.535