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 3exs_1_A DATA FIRST_RESID 5 DATA SEQUENCE LPNLQVALDH SNLKGAITAA VSVGNEVDVI EAGTVCLLQV GSELVEVLRS DATA SEQUENCE LFPDKIIVAD TKCADAGGTV AKNNAVRGAD WMTCICSATI PTMKAARKAI DATA SEQUENCE EDINPDKGEI QVELYGDWTY DQAQQWLDAG ISQAIYHQSR XXXXXXXXXG DATA SEQUENCE EKDLNKVKKL IEMGFRVSVT GGLSVDTLKL FEGVDVFTFI AGRGITEAKN DATA SEQUENCE PAGAARAFKD EIKRIWG 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.794 176.870 -0.126 0.000 1.165 5 L CA 0.000 54.840 54.840 0.001 0.000 0.813 5 L CB 0.000 42.079 42.059 0.033 0.000 0.961 6 P HA 0.098 nan 4.420 nan 0.000 0.263 6 P C -0.848 176.308 177.300 -0.239 0.000 1.195 6 P CA 0.103 62.986 63.100 -0.362 0.000 0.762 6 P CB 0.168 31.554 31.700 -0.522 0.000 0.799 7 N N 1.462 119.956 118.700 -0.345 0.000 2.395 7 N HA 0.120 4.860 4.740 -0.000 0.000 0.246 7 N C -0.340 175.083 175.510 -0.146 0.000 1.246 7 N CA -0.404 52.486 53.050 -0.268 0.000 0.879 7 N CB 0.185 38.433 38.487 -0.399 0.000 1.098 7 N HN 0.323 nan 8.380 nan 0.000 0.444 8 L N 1.866 123.024 121.223 -0.108 0.000 2.282 8 L HA 0.279 4.619 4.340 -0.000 0.000 0.288 8 L C -0.549 176.238 176.870 -0.138 0.000 1.033 8 L CA -0.148 54.635 54.840 -0.096 0.000 0.807 8 L CB 1.178 43.190 42.059 -0.077 0.000 1.209 8 L HN 0.532 nan 8.230 nan 0.000 0.423 9 Q N 3.813 123.526 119.800 -0.146 0.000 2.340 9 Q HA 0.559 4.899 4.340 -0.000 0.000 0.268 9 Q C -1.837 174.064 176.000 -0.165 0.000 1.031 9 Q CA -0.752 54.967 55.803 -0.141 0.000 0.804 9 Q CB 2.337 31.021 28.738 -0.091 0.000 1.286 9 Q HN 0.620 nan 8.270 nan 0.000 0.448 10 V N 3.130 122.952 119.914 -0.154 0.000 2.439 10 V HA 0.762 4.882 4.120 -0.000 0.000 0.282 10 V C -0.715 175.328 176.094 -0.085 0.000 1.039 10 V CA -0.242 61.977 62.300 -0.135 0.000 0.913 10 V CB 1.185 32.937 31.823 -0.118 0.000 0.983 10 V HN 0.896 nan 8.190 nan 0.000 0.460 11 A N 7.684 130.463 122.820 -0.067 0.000 2.269 11 A HA 0.640 4.960 4.320 -0.000 0.000 0.302 11 A C -0.359 177.225 177.584 0.000 0.000 1.266 11 A CA -0.492 51.527 52.037 -0.030 0.000 0.894 11 A CB 0.023 19.006 19.000 -0.028 0.000 1.147 11 A HN 0.892 nan 8.150 nan 0.000 0.537 12 L N 3.097 124.347 121.223 0.045 0.000 2.312 12 L HA 0.271 4.611 4.340 -0.000 0.000 0.287 12 L C -0.320 176.622 176.870 0.119 0.000 1.091 12 L CA -0.311 54.623 54.840 0.157 0.000 0.846 12 L CB 0.566 42.725 42.059 0.167 0.000 1.219 12 L HN 0.596 nan 8.230 nan 0.000 0.439 13 D N -0.084 120.306 120.400 -0.017 0.000 2.424 13 D HA 0.102 4.741 4.640 -0.000 0.000 0.220 13 D C 0.408 176.654 176.300 -0.090 0.000 1.150 13 D CA -0.144 53.821 54.000 -0.058 0.000 0.831 13 D CB 0.126 40.876 40.800 -0.083 0.000 0.981 13 D HN 0.439 nan 8.370 nan 0.000 0.500 14 H N -0.497 118.575 119.070 0.005 0.000 2.836 14 H HA 0.136 4.692 4.556 -0.000 0.000 0.368 14 H C 1.248 176.579 175.328 0.004 0.000 1.164 14 H CA 0.409 56.461 56.048 0.006 0.000 1.425 14 H CB 0.750 30.516 29.762 0.006 0.000 1.414 14 H HN -0.250 nan 8.280 nan 0.000 0.614 15 S N 0.522 116.295 115.700 0.122 0.000 2.556 15 S HA 0.038 4.508 4.470 -0.000 0.000 0.216 15 S C -0.067 174.569 174.600 0.061 0.000 0.970 15 S CA -0.083 58.156 58.200 0.065 0.000 0.912 15 S CB -0.513 62.710 63.200 0.039 0.000 0.790 15 S HN 0.766 nan 8.310 nan 0.000 0.504 16 N N -0.561 118.188 118.700 0.081 0.000 2.610 16 N HA 0.319 5.059 4.740 -0.000 0.000 0.264 16 N C -0.026 175.499 175.510 0.026 0.000 1.348 16 N CA -0.867 52.209 53.050 0.044 0.000 0.819 16 N CB 0.275 38.782 38.487 0.033 0.000 1.521 16 N HN -0.113 nan 8.380 nan 0.000 0.497 17 L N 0.606 121.831 121.223 0.003 0.000 2.072 17 L HA 0.124 4.464 4.340 -0.000 0.000 0.205 17 L C 2.102 178.945 176.870 -0.046 0.000 1.079 17 L CA 1.858 56.689 54.840 -0.015 0.000 0.752 17 L CB -0.701 41.353 42.059 -0.010 0.000 0.906 17 L HN 0.852 nan 8.230 nan 0.000 0.436 18 K N -1.282 119.094 120.400 -0.040 0.000 2.097 18 K HA -0.030 4.290 4.320 -0.000 0.000 0.206 18 K C 1.955 178.487 176.600 -0.114 0.000 1.049 18 K CA 1.417 57.670 56.287 -0.056 0.000 0.933 18 K CB -1.133 31.349 32.500 -0.031 0.000 0.717 18 K HN 0.285 nan 8.250 nan 0.000 0.442 19 G N 1.087 109.802 108.800 -0.141 0.000 2.418 19 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 19 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 19 G C 1.726 176.115 174.900 -0.851 0.000 1.158 19 G CA 0.790 45.687 45.100 -0.339 0.000 0.771 19 G HN 0.461 nan 8.290 nan 0.000 0.545 20 A N 0.490 122.987 122.820 -0.539 0.000 1.930 20 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 20 A C 2.382 179.844 177.584 -0.205 0.000 1.175 20 A CA 1.091 52.904 52.037 -0.373 0.000 0.627 20 A CB -0.262 18.695 19.000 -0.072 0.000 0.815 20 A HN 0.374 nan 8.150 nan 0.000 0.443 21 I N -0.666 119.822 120.570 -0.137 0.000 2.333 21 I HA -0.166 4.004 4.170 -0.000 0.000 0.246 21 I C 2.528 178.616 176.117 -0.048 0.000 1.106 21 I CA 1.533 62.800 61.300 -0.055 0.000 1.411 21 I CB -0.561 37.416 38.000 -0.038 0.000 1.082 21 I HN 0.234 nan 8.210 nan 0.000 0.420 22 T N 1.007 115.506 114.554 -0.091 0.000 2.684 22 T HA -0.189 4.160 4.350 -0.000 0.000 0.267 22 T C 2.080 176.755 174.700 -0.041 0.000 1.036 22 T CA 1.602 63.666 62.100 -0.060 0.000 1.148 22 T CB -0.374 68.454 68.868 -0.067 0.000 0.863 22 T HN 0.459 nan 8.240 nan 0.000 0.436 23 A N 1.525 124.288 122.820 -0.095 0.000 1.877 23 A HA 0.174 4.493 4.320 -0.000 0.000 0.216 23 A C 2.686 180.278 177.584 0.013 0.000 1.186 23 A CA 1.884 53.910 52.037 -0.018 0.000 0.620 23 A CB -1.238 17.781 19.000 0.032 0.000 0.822 23 A HN 0.507 nan 8.150 nan 0.000 0.443 24 A N -0.502 122.324 122.820 0.011 0.000 1.865 24 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 24 A C 2.233 179.936 177.584 0.198 0.000 1.191 24 A CA 2.008 54.080 52.037 0.059 0.000 0.623 24 A CB -1.140 17.927 19.000 0.111 0.000 0.826 24 A HN 0.456 nan 8.150 nan 0.000 0.444 25 V N 0.949 120.978 119.914 0.192 0.000 2.392 25 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 25 V C 2.913 179.096 176.094 0.149 0.000 1.059 25 V CA 2.433 64.851 62.300 0.196 0.000 1.051 25 V CB -0.760 31.101 31.823 0.064 0.000 0.658 25 V HN 0.837 nan 8.190 nan 0.000 0.455 26 S N 0.020 115.771 115.700 0.085 0.000 2.470 26 S HA -0.031 4.438 4.470 -0.000 0.000 0.225 26 S C 1.600 176.232 174.600 0.055 0.000 1.006 26 S CA 1.033 59.269 58.200 0.060 0.000 0.934 26 S CB 0.363 63.586 63.200 0.039 0.000 0.778 26 S HN 0.640 nan 8.310 nan 0.000 0.517 27 V N -1.988 117.951 119.914 0.042 0.000 3.556 27 V HA 0.573 4.693 4.120 -0.000 0.000 0.287 27 V C 1.971 178.040 176.094 -0.042 0.000 1.422 27 V CA 0.396 62.699 62.300 0.004 0.000 1.038 27 V CB -0.621 31.195 31.823 -0.012 0.000 0.850 27 V HN 0.339 nan 8.190 nan 0.000 0.437 28 G N 1.793 110.567 108.800 -0.043 0.000 2.469 28 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 28 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 28 G C 1.273 176.078 174.900 -0.159 0.000 1.136 28 G CA 1.373 46.297 45.100 -0.294 0.000 0.759 28 G HN 0.565 nan 8.290 nan 0.000 0.562 29 N N 0.653 119.374 118.700 0.036 0.000 2.409 29 N HA -0.026 4.714 4.740 -0.000 0.000 0.179 29 N C 1.815 177.322 175.510 -0.006 0.000 1.032 29 N CA 0.611 53.685 53.050 0.040 0.000 0.898 29 N CB -0.076 38.460 38.487 0.081 0.000 0.971 29 N HN 0.293 nan 8.380 nan 0.000 0.441 30 E N 0.763 120.954 120.200 -0.015 0.000 2.418 30 E HA -0.022 4.328 4.350 -0.000 0.000 0.197 30 E C 0.918 177.490 176.600 -0.047 0.000 1.026 30 E CA 0.174 56.564 56.400 -0.017 0.000 0.862 30 E CB -0.018 29.683 29.700 0.001 0.000 0.799 30 E HN 0.289 nan 8.360 nan 0.000 0.518 31 V N -2.020 117.836 119.914 -0.097 0.000 3.019 31 V HA 0.353 4.472 4.120 -0.000 0.000 0.317 31 V C 0.505 176.512 176.094 -0.145 0.000 1.094 31 V CA -0.835 61.389 62.300 -0.127 0.000 1.000 31 V CB 2.155 33.877 31.823 -0.168 0.000 1.060 31 V HN -0.255 nan 8.190 nan 0.000 0.443 32 D N 0.569 120.881 120.400 -0.146 0.000 2.338 32 D HA 0.191 4.831 4.640 -0.000 0.000 0.208 32 D C 0.200 176.378 176.300 -0.202 0.000 0.997 32 D CA 1.047 54.955 54.000 -0.153 0.000 0.880 32 D CB 1.376 42.093 40.800 -0.138 0.000 0.980 32 D HN 0.418 nan 8.370 nan 0.000 0.509 33 V N 1.688 121.476 119.914 -0.211 0.000 2.686 33 V HA 0.369 4.489 4.120 -0.000 0.000 0.306 33 V C -0.405 175.555 176.094 -0.223 0.000 1.065 33 V CA -0.750 61.407 62.300 -0.238 0.000 0.894 33 V CB 2.784 34.501 31.823 -0.177 0.000 1.004 33 V HN -0.108 nan 8.190 nan 0.000 0.424 34 I N 3.418 123.841 120.570 -0.246 0.000 2.354 34 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 34 I C -0.013 176.028 176.117 -0.128 0.000 0.989 34 I CA -0.208 60.965 61.300 -0.212 0.000 1.188 34 I CB 1.689 39.512 38.000 -0.294 0.000 1.342 34 I HN 0.727 nan 8.210 nan 0.000 0.457 35 E N 6.034 126.188 120.200 -0.078 0.000 2.145 35 E HA 0.607 4.957 4.350 -0.000 0.000 0.270 35 E C -0.939 175.657 176.600 -0.006 0.000 0.906 35 E CA -0.885 55.498 56.400 -0.028 0.000 0.761 35 E CB 1.557 31.252 29.700 -0.007 0.000 1.116 35 E HN 0.701 nan 8.360 nan 0.000 0.408 36 A N 3.964 126.787 122.820 0.005 0.000 2.350 36 A HA 0.489 4.809 4.320 -0.000 0.000 0.293 36 A C 0.453 178.053 177.584 0.027 0.000 1.231 36 A CA 0.096 52.145 52.037 0.021 0.000 0.883 36 A CB 0.447 19.457 19.000 0.017 0.000 1.133 36 A HN 0.661 nan 8.150 nan 0.000 0.533 37 G N 1.743 110.564 108.800 0.035 0.000 2.503 37 G HA2 0.385 4.345 3.960 -0.000 0.000 0.257 37 G HA3 0.385 4.345 3.960 -0.000 0.000 0.257 37 G C 0.901 175.815 174.900 0.023 0.000 1.214 37 G CA 0.343 45.461 45.100 0.030 0.000 0.839 37 G HN 0.636 nan 8.290 nan 0.000 0.559 38 T N 1.354 115.917 114.554 0.015 0.000 2.620 38 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 38 T C 2.596 177.295 174.700 -0.001 0.000 1.044 38 T CA 1.681 63.780 62.100 -0.001 0.000 1.161 38 T CB -0.368 68.489 68.868 -0.019 0.000 0.862 38 T HN 0.204 nan 8.240 nan 0.000 0.438 39 V N 0.443 120.357 119.914 0.001 0.000 2.380 39 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 39 V C 2.812 178.915 176.094 0.015 0.000 1.063 39 V CA 1.711 64.013 62.300 0.002 0.000 1.055 39 V CB -0.825 30.998 31.823 -0.001 0.000 0.657 39 V HN 0.704 nan 8.190 nan 0.000 0.455 40 C N -0.665 118.652 119.300 0.029 0.000 2.476 40 C HA -0.007 4.452 4.460 -0.000 0.000 0.278 40 C C 2.593 177.599 174.990 0.027 0.000 1.274 40 C CA 0.702 59.746 59.018 0.043 0.000 1.713 40 C CB -0.995 26.788 27.740 0.072 0.000 2.039 40 C HN 0.563 nan 8.230 nan 0.000 0.484 41 L N 0.460 121.694 121.223 0.019 0.000 2.046 41 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 41 L C 2.473 179.346 176.870 0.005 0.000 1.077 41 L CA 1.391 56.238 54.840 0.011 0.000 0.747 41 L CB -0.608 41.455 42.059 0.007 0.000 0.896 41 L HN 0.364 nan 8.230 nan 0.000 0.432 42 L N -0.812 120.412 121.223 0.001 0.000 2.265 42 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 42 L C 2.691 179.562 176.870 0.001 0.000 1.117 42 L CA 0.822 55.660 54.840 -0.004 0.000 0.782 42 L CB -0.378 41.675 42.059 -0.010 0.000 0.914 42 L HN 0.390 nan 8.230 nan 0.000 0.441 43 Q N -0.750 119.054 119.800 0.007 0.000 2.165 43 Q HA -0.031 4.309 4.340 -0.000 0.000 0.197 43 Q C 2.150 178.155 176.000 0.009 0.000 0.952 43 Q CA 1.689 57.498 55.803 0.010 0.000 0.848 43 Q CB 0.268 29.017 28.738 0.018 0.000 0.931 43 Q HN 0.549 nan 8.270 nan 0.000 0.470 44 V N -4.199 115.721 119.914 0.010 0.000 3.635 44 V HA 0.506 4.626 4.120 -0.000 0.000 0.266 44 V C 0.858 176.955 176.094 0.005 0.000 1.316 44 V CA 0.599 62.904 62.300 0.008 0.000 1.060 44 V CB 0.129 31.958 31.823 0.010 0.000 0.820 44 V HN 0.308 nan 8.190 nan 0.000 0.447 45 G N 1.535 110.338 108.800 0.005 0.000 2.760 45 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.246 45 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.246 45 G C 0.528 175.430 174.900 0.004 0.000 1.359 45 G CA 0.470 45.571 45.100 0.003 0.000 0.861 45 G HN 1.541 nan 8.290 nan 0.000 0.541 46 S N -0.918 114.783 115.700 0.003 0.000 2.603 46 S HA 0.114 4.584 4.470 -0.000 0.000 0.220 46 S C 1.592 176.194 174.600 0.003 0.000 0.967 46 S CA 1.363 59.565 58.200 0.004 0.000 0.920 46 S CB 0.355 63.556 63.200 0.003 0.000 0.773 46 S HN 0.814 nan 8.310 nan 0.000 0.529 47 E N 0.821 121.022 120.200 0.002 0.000 2.160 47 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 47 E C 1.873 178.474 176.600 0.002 0.000 0.991 47 E CA 1.110 57.510 56.400 0.000 0.000 0.810 47 E CB -0.259 29.440 29.700 -0.002 0.000 0.742 47 E HN 0.515 nan 8.360 nan 0.000 0.466 48 L N 0.533 121.759 121.223 0.004 0.000 2.034 48 L HA -0.244 4.096 4.340 -0.000 0.000 0.217 48 L C 2.199 179.076 176.870 0.012 0.000 1.077 48 L CA 1.674 56.519 54.840 0.008 0.000 0.769 48 L CB -0.760 41.305 42.059 0.011 0.000 0.890 48 L HN 0.041 nan 8.230 nan 0.000 0.435 49 V N -0.276 119.644 119.914 0.010 0.000 2.287 49 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 49 V C 2.614 178.714 176.094 0.011 0.000 1.053 49 V CA 2.114 64.420 62.300 0.010 0.000 1.027 49 V CB -0.726 31.101 31.823 0.006 0.000 0.646 49 V HN 0.633 nan 8.190 nan 0.000 0.447 50 E N -0.094 120.109 120.200 0.006 0.000 2.085 50 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 50 E C 2.219 178.820 176.600 0.002 0.000 0.994 50 E CA 1.836 58.237 56.400 0.002 0.000 0.801 50 E CB -0.168 29.530 29.700 -0.002 0.000 0.743 50 E HN 0.477 nan 8.360 nan 0.000 0.453 51 V N 0.128 120.044 119.914 0.003 0.000 2.515 51 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 51 V C 1.981 178.087 176.094 0.020 0.000 1.058 51 V CA 1.373 63.672 62.300 -0.001 0.000 1.064 51 V CB -0.297 31.521 31.823 -0.007 0.000 0.675 51 V HN 0.291 nan 8.190 nan 0.000 0.461 52 L N 0.085 121.340 121.223 0.053 0.000 2.056 52 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 52 L C 2.859 179.815 176.870 0.144 0.000 1.078 52 L CA 1.954 56.875 54.840 0.136 0.000 0.749 52 L CB -0.713 41.411 42.059 0.110 0.000 0.901 52 L HN 0.338 nan 8.230 nan 0.000 0.433 53 R N 0.124 120.662 120.500 0.065 0.000 2.081 53 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 53 R C 2.481 178.793 176.300 0.019 0.000 1.131 53 R CA 2.027 58.153 56.100 0.043 0.000 0.960 53 R CB -0.889 29.418 30.300 0.011 0.000 0.856 53 R HN 0.236 nan 8.270 nan 0.000 0.436 54 S N -0.552 115.142 115.700 -0.009 0.000 2.383 54 S HA -0.006 4.464 4.470 -0.000 0.000 0.227 54 S C 1.842 176.374 174.600 -0.114 0.000 1.026 54 S CA 1.048 59.219 58.200 -0.048 0.000 0.981 54 S CB -0.180 62.993 63.200 -0.046 0.000 0.818 54 S HN 0.425 nan 8.310 nan 0.000 0.472 55 L N -0.592 120.537 121.223 -0.157 0.000 2.217 55 L HA 0.159 4.499 4.340 -0.000 0.000 0.211 55 L C -0.213 176.189 176.870 -0.781 0.000 1.107 55 L CA 0.711 55.277 54.840 -0.458 0.000 0.783 55 L CB -0.023 41.748 42.059 -0.479 0.000 0.919 55 L HN 0.299 nan 8.230 nan 0.000 0.442 56 F N -1.653 118.272 119.950 -0.043 0.000 2.872 56 F HA 0.306 4.832 4.527 -0.000 0.000 0.365 56 F C -1.837 173.931 175.800 -0.053 0.000 1.296 56 F CA -1.655 56.315 58.000 -0.049 0.000 1.199 56 F CB 0.489 39.454 39.000 -0.058 0.000 1.687 56 F HN -0.245 nan 8.300 nan 0.000 0.604 57 P HA -0.137 nan 4.420 nan 0.000 0.218 57 P C 0.738 178.050 177.300 0.021 0.000 1.146 57 P CA 1.582 64.695 63.100 0.021 0.000 0.813 57 P CB 0.405 32.102 31.700 -0.005 0.000 0.778 58 D N -2.257 118.165 120.400 0.036 0.000 2.454 58 D HA 0.044 4.684 4.640 -0.000 0.000 0.219 58 D C 0.756 177.039 176.300 -0.028 0.000 1.081 58 D CA 0.149 54.151 54.000 0.003 0.000 0.867 58 D CB 0.000 40.805 40.800 0.007 0.000 1.054 58 D HN 0.053 nan 8.370 nan 0.000 0.500 59 K N 1.098 121.491 120.400 -0.012 0.000 2.440 59 K HA 0.094 4.414 4.320 -0.000 0.000 0.270 59 K C 0.047 176.539 176.600 -0.181 0.000 0.980 59 K CA 0.118 56.343 56.287 -0.103 0.000 0.953 59 K CB 0.435 32.852 32.500 -0.139 0.000 0.925 59 K HN -0.092 nan 8.250 nan 0.000 0.497 60 I N 4.608 125.004 120.570 -0.289 0.000 2.416 60 I HA 0.160 4.329 4.170 -0.000 0.000 0.288 60 I C 0.030 175.902 176.117 -0.408 0.000 1.051 60 I CA 0.026 61.041 61.300 -0.474 0.000 1.375 60 I CB 0.447 37.977 38.000 -0.784 0.000 1.407 60 I HN 0.389 nan 8.210 nan 0.000 0.516 61 I N 6.705 127.064 120.570 -0.353 0.000 2.433 61 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 61 I C -0.577 175.438 176.117 -0.171 0.000 1.001 61 I CA -0.768 60.403 61.300 -0.215 0.000 1.119 61 I CB 2.032 39.962 38.000 -0.116 0.000 1.289 61 I HN 0.178 nan 8.210 nan 0.000 0.438 62 V N 5.519 125.386 119.914 -0.079 0.000 2.398 62 V HA 0.542 4.662 4.120 -0.000 0.000 0.286 62 V C 0.330 176.440 176.094 0.028 0.000 1.026 62 V CA -0.639 61.680 62.300 0.032 0.000 0.868 62 V CB 1.551 33.432 31.823 0.098 0.000 0.982 62 V HN 0.806 nan 8.190 nan 0.000 0.443 63 A N 2.995 125.842 122.820 0.046 0.000 2.294 63 A HA 0.441 4.761 4.320 -0.000 0.000 0.316 63 A C 0.009 177.616 177.584 0.039 0.000 1.359 63 A CA -0.321 51.736 52.037 0.033 0.000 0.956 63 A CB 0.003 19.020 19.000 0.028 0.000 1.155 63 A HN 0.802 nan 8.150 nan 0.000 0.544 64 D N 3.208 123.627 120.400 0.032 0.000 2.558 64 D HA 0.158 4.798 4.640 -0.000 0.000 0.221 64 D C 1.488 177.794 176.300 0.010 0.000 1.143 64 D CA 0.701 54.719 54.000 0.030 0.000 1.010 64 D CB 0.284 41.106 40.800 0.036 0.000 1.068 64 D HN 0.518 nan 8.370 nan 0.000 0.511 65 T N -1.027 113.528 114.554 0.002 0.000 3.051 65 T HA 0.028 4.377 4.350 -0.000 0.000 0.255 65 T C 0.989 175.669 174.700 -0.033 0.000 1.085 65 T CA -0.253 61.839 62.100 -0.013 0.000 1.109 65 T CB -0.211 68.651 68.868 -0.010 0.000 0.921 65 T HN 0.355 nan 8.240 nan 0.000 0.488 66 K N 0.481 120.858 120.400 -0.038 0.000 3.148 66 K HA -0.168 4.152 4.320 -0.000 0.000 0.267 66 K C 0.191 176.750 176.600 -0.069 0.000 0.996 66 K CA 0.136 56.383 56.287 -0.067 0.000 0.737 66 K CB -2.561 29.878 32.500 -0.102 0.000 1.308 66 K HN 0.677 nan 8.250 nan 0.000 0.470 67 C N -0.053 119.215 119.300 -0.055 0.000 2.596 67 C HA 0.272 4.732 4.460 -0.000 0.000 0.414 67 C C 1.736 176.695 174.990 -0.051 0.000 1.396 67 C CA 0.574 59.565 59.018 -0.046 0.000 1.698 67 C CB -0.045 27.674 27.740 -0.036 0.000 2.572 67 C HN 0.604 nan 8.230 nan 0.000 0.604 68 A N 3.456 126.251 122.820 -0.041 0.000 2.324 68 A HA 0.387 4.707 4.320 -0.000 0.000 0.220 68 A C 0.249 177.822 177.584 -0.018 0.000 1.209 68 A CA 0.409 52.426 52.037 -0.034 0.000 0.918 68 A CB 0.048 19.026 19.000 -0.036 0.000 0.959 68 A HN 0.894 nan 8.150 nan 0.000 0.507 69 D N -3.592 116.798 120.400 -0.017 0.000 2.742 69 D HA 0.426 5.066 4.640 -0.000 0.000 0.262 69 D C -0.189 176.106 176.300 -0.008 0.000 1.240 69 D CA 0.522 54.517 54.000 -0.009 0.000 0.752 69 D CB 1.064 41.860 40.800 -0.007 0.000 1.290 69 D HN 0.903 nan 8.370 nan 0.000 0.420 70 A N 0.447 123.265 122.820 -0.003 0.000 2.745 70 A HA -0.125 4.195 4.320 -0.000 0.000 0.296 70 A C 1.600 179.182 177.584 -0.003 0.000 1.500 70 A CA 2.164 54.199 52.037 -0.002 0.000 0.766 70 A CB -2.122 16.875 19.000 -0.004 0.000 1.030 70 A HN 0.902 nan 8.150 nan 0.000 0.489 71 G N -0.141 108.657 108.800 -0.004 0.000 2.505 71 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.220 71 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.220 71 G C 1.725 176.625 174.900 -0.001 0.000 1.145 71 G CA 1.560 46.657 45.100 -0.005 0.000 0.761 71 G HN 1.698 nan 8.290 nan 0.000 0.571 72 G N -0.063 108.738 108.800 0.002 0.000 2.418 72 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.217 72 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.217 72 G C 1.853 176.755 174.900 0.003 0.000 1.158 72 G CA 1.791 46.893 45.100 0.004 0.000 0.771 72 G HN 0.411 nan 8.290 nan 0.000 0.545 73 T N 0.927 115.482 114.554 0.002 0.000 2.668 73 T HA -0.097 4.253 4.350 -0.000 0.000 0.262 73 T C 2.596 177.297 174.700 0.001 0.000 1.045 73 T CA 1.349 63.450 62.100 0.001 0.000 1.152 73 T CB -0.409 68.459 68.868 -0.000 0.000 0.864 73 T HN 0.054 nan 8.240 nan 0.000 0.419 74 V N 1.993 121.907 119.914 -0.001 0.000 2.392 74 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 74 V C 2.899 178.994 176.094 0.002 0.000 1.059 74 V CA 1.705 64.004 62.300 -0.002 0.000 1.051 74 V CB -1.322 30.497 31.823 -0.006 0.000 0.658 74 V HN 0.535 nan 8.190 nan 0.000 0.455 75 A N 0.188 123.010 122.820 0.004 0.000 1.898 75 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 75 A C 2.357 179.948 177.584 0.012 0.000 1.181 75 A CA 2.093 54.136 52.037 0.010 0.000 0.620 75 A CB -0.450 18.556 19.000 0.010 0.000 0.819 75 A HN 0.578 nan 8.150 nan 0.000 0.442 76 K N -0.354 120.051 120.400 0.009 0.000 2.026 76 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 76 K C 1.677 178.281 176.600 0.007 0.000 1.048 76 K CA 1.629 57.921 56.287 0.009 0.000 0.929 76 K CB -0.285 32.219 32.500 0.006 0.000 0.713 76 K HN 0.342 nan 8.250 nan 0.000 0.439 77 N N 1.315 120.018 118.700 0.005 0.000 2.137 77 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 77 N C 1.298 176.811 175.510 0.005 0.000 1.017 77 N CA 1.350 54.403 53.050 0.004 0.000 0.859 77 N CB -0.355 38.134 38.487 0.002 0.000 1.002 77 N HN 0.382 nan 8.380 nan 0.000 0.428 78 N N 0.038 118.742 118.700 0.008 0.000 2.395 78 N HA 0.082 4.822 4.740 -0.000 0.000 0.175 78 N C 1.503 177.020 175.510 0.011 0.000 1.029 78 N CA 0.546 53.602 53.050 0.010 0.000 0.897 78 N CB 0.133 38.628 38.487 0.014 0.000 0.991 78 N HN 0.176 nan 8.380 nan 0.000 0.441 79 A N 1.334 124.162 122.820 0.014 0.000 1.930 79 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 79 A C 2.326 179.915 177.584 0.008 0.000 1.175 79 A CA 1.284 53.330 52.037 0.014 0.000 0.627 79 A CB -0.683 18.328 19.000 0.019 0.000 0.815 79 A HN 0.196 nan 8.150 nan 0.000 0.443 80 V N -3.185 116.733 119.914 0.006 0.000 3.141 80 V HA -0.002 4.118 4.120 -0.000 0.000 0.265 80 V C 1.726 177.820 176.094 0.001 0.000 1.126 80 V CA 1.379 63.681 62.300 0.003 0.000 1.141 80 V CB -0.817 31.008 31.823 0.003 0.000 0.743 80 V HN 0.406 nan 8.190 nan 0.000 0.492 81 R N 1.061 121.562 120.500 0.002 0.000 2.297 81 R HA 0.305 4.645 4.340 -0.000 0.000 0.197 81 R C 1.730 178.029 176.300 -0.001 0.000 0.943 81 R CA 0.778 56.878 56.100 0.000 0.000 1.038 81 R CB 0.105 30.406 30.300 0.002 0.000 0.957 81 R HN 0.860 nan 8.270 nan 0.000 0.484 82 G N 0.139 108.938 108.800 -0.002 0.000 2.148 82 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.203 82 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.203 82 G C 0.186 175.076 174.900 -0.017 0.000 0.993 82 G CA -0.008 45.087 45.100 -0.008 0.000 0.661 82 G HN 0.511 nan 8.290 nan 0.000 0.518 83 A N 0.056 122.870 122.820 -0.009 0.000 2.425 83 A HA 0.583 4.903 4.320 -0.000 0.000 0.249 83 A C 1.110 178.683 177.584 -0.019 0.000 1.084 83 A CA 0.774 52.803 52.037 -0.015 0.000 0.781 83 A CB 0.392 19.399 19.000 0.011 0.000 1.019 83 A HN 0.185 nan 8.150 nan 0.000 0.490 84 D N 0.639 120.991 120.400 -0.079 0.000 2.259 84 D HA 0.031 4.671 4.640 -0.000 0.000 0.216 84 D C -0.313 176.067 176.300 0.133 0.000 0.961 84 D CA 1.066 55.008 54.000 -0.097 0.000 0.878 84 D CB 0.158 40.725 40.800 -0.389 0.000 1.009 84 D HN 0.647 nan 8.370 nan 0.000 0.490 85 W N 0.765 122.065 121.300 -0.001 0.000 2.736 85 W HA 0.571 5.231 4.660 -0.000 0.000 0.335 85 W C -0.179 176.331 176.519 -0.014 0.000 1.059 85 W CA -1.070 56.272 57.345 -0.005 0.000 1.226 85 W CB 0.858 30.321 29.460 0.005 0.000 1.416 85 W HN -0.313 nan 8.180 nan 0.000 0.505 86 M N 2.739 122.456 119.600 0.195 0.000 2.327 86 M HA 0.319 4.799 4.480 -0.000 0.000 0.298 86 M C -0.061 176.260 176.300 0.036 0.000 1.065 86 M CA -0.335 55.020 55.300 0.091 0.000 0.916 86 M CB 2.076 34.707 32.600 0.052 0.000 1.630 86 M HN 0.489 nan 8.290 nan 0.000 0.442 87 T N 0.909 115.474 114.554 0.017 0.000 2.869 87 T HA 0.445 4.795 4.350 -0.000 0.000 0.295 87 T C -0.311 174.352 174.700 -0.063 0.000 0.987 87 T CA -0.593 61.488 62.100 -0.032 0.000 1.109 87 T CB 0.276 69.137 68.868 -0.012 0.000 0.932 87 T HN 0.709 nan 8.240 nan 0.000 0.518 88 C N 3.941 123.170 119.300 -0.118 0.000 2.382 88 C HA 0.581 5.041 4.460 -0.000 0.000 0.327 88 C C 0.675 175.561 174.990 -0.173 0.000 1.250 88 C CA -1.051 57.887 59.018 -0.133 0.000 1.707 88 C CB 0.097 27.746 27.740 -0.152 0.000 2.272 88 C HN 1.031 nan 8.230 nan 0.000 0.506 89 I N 3.524 124.017 120.570 -0.129 0.000 2.692 89 I HA 0.067 4.237 4.170 -0.000 0.000 0.284 89 I C 1.627 177.657 176.117 -0.145 0.000 1.159 89 I CA 0.106 61.335 61.300 -0.119 0.000 1.423 89 I CB 0.829 38.770 38.000 -0.099 0.000 1.380 89 I HN 0.960 nan 8.210 nan 0.000 0.580 90 C N 2.782 121.996 119.300 -0.144 0.000 2.430 90 C HA -0.027 4.433 4.460 -0.000 0.000 0.288 90 C C 2.080 177.147 174.990 0.128 0.000 1.448 90 C CA 0.518 59.458 59.018 -0.130 0.000 1.784 90 C CB -2.480 25.238 27.740 -0.037 0.000 1.776 90 C HN 0.869 nan 8.230 nan 0.000 0.547 91 S N 0.999 116.747 115.700 0.080 0.000 2.548 91 S HA 0.459 4.929 4.470 -0.000 0.000 0.215 91 S C 0.982 175.624 174.600 0.071 0.000 0.976 91 S CA 0.392 58.654 58.200 0.102 0.000 0.908 91 S CB -0.414 62.830 63.200 0.073 0.000 0.781 91 S HN 0.930 nan 8.310 nan 0.000 0.519 92 A N 2.986 125.825 122.820 0.032 0.000 2.483 92 A HA 0.472 4.792 4.320 -0.000 0.000 0.238 92 A C 0.915 178.543 177.584 0.073 0.000 1.070 92 A CA -0.014 52.038 52.037 0.025 0.000 0.770 92 A CB -0.241 18.748 19.000 -0.018 0.000 1.008 92 A HN 0.539 nan 8.150 nan 0.000 0.497 93 T N 0.222 114.815 114.554 0.065 0.000 2.898 93 T HA 0.304 4.654 4.350 -0.000 0.000 0.301 93 T C 1.394 176.153 174.700 0.098 0.000 1.049 93 T CA -0.563 61.588 62.100 0.086 0.000 1.095 93 T CB 0.279 69.182 68.868 0.058 0.000 0.976 93 T HN 0.355 nan 8.240 nan 0.000 0.539 94 I N 2.027 122.673 120.570 0.126 0.000 2.145 94 I HA -0.088 4.082 4.170 -0.000 0.000 0.244 94 I C -0.506 175.658 176.117 0.079 0.000 1.075 94 I CA 1.126 62.504 61.300 0.129 0.000 1.332 94 I CB -2.758 35.315 38.000 0.122 0.000 1.033 94 I HN 0.560 nan 8.210 nan 0.000 0.410 95 P HA -0.115 nan 4.420 nan 0.000 0.215 95 P C 1.854 179.172 177.300 0.031 0.000 1.153 95 P CA 1.745 64.868 63.100 0.039 0.000 0.853 95 P CB -0.190 31.529 31.700 0.032 0.000 0.788 96 T N -0.829 113.742 114.554 0.030 0.000 2.684 96 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 96 T C 1.794 176.499 174.700 0.009 0.000 1.036 96 T CA 1.523 63.633 62.100 0.016 0.000 1.148 96 T CB -0.741 68.134 68.868 0.013 0.000 0.863 96 T HN 0.103 nan 8.240 nan 0.000 0.436 97 M N 0.346 119.956 119.600 0.017 0.000 2.132 97 M HA -0.059 4.420 4.480 -0.000 0.000 0.263 97 M C 2.379 178.686 176.300 0.011 0.000 1.065 97 M CA 1.542 56.843 55.300 0.001 0.000 1.122 97 M CB -0.328 32.276 32.600 0.008 0.000 1.365 97 M HN 0.140 nan 8.290 nan 0.000 0.411 98 K N 0.444 120.861 120.400 0.029 0.000 2.032 98 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 98 K C 2.099 178.708 176.600 0.014 0.000 1.048 98 K CA 1.577 57.878 56.287 0.024 0.000 0.927 98 K CB -0.301 32.217 32.500 0.030 0.000 0.712 98 K HN 0.291 nan 8.250 nan 0.000 0.441 99 A N 1.408 124.236 122.820 0.013 0.000 1.902 99 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 99 A C 2.348 179.936 177.584 0.006 0.000 1.181 99 A CA 1.920 53.962 52.037 0.010 0.000 0.623 99 A CB -0.694 18.312 19.000 0.009 0.000 0.818 99 A HN 0.358 nan 8.150 nan 0.000 0.443 100 A N -0.325 122.497 122.820 0.002 0.000 1.877 100 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 100 A C 2.259 179.845 177.584 0.003 0.000 1.186 100 A CA 1.756 53.792 52.037 -0.001 0.000 0.620 100 A CB -0.527 18.466 19.000 -0.012 0.000 0.822 100 A HN 0.556 nan 8.150 nan 0.000 0.443 101 R N -0.156 120.345 120.500 0.001 0.000 2.083 101 R HA -0.223 4.117 4.340 -0.000 0.000 0.237 101 R C 2.236 178.542 176.300 0.010 0.000 1.137 101 R CA 2.132 58.233 56.100 0.003 0.000 0.951 101 R CB -0.210 30.090 30.300 -0.001 0.000 0.851 101 R HN 0.418 nan 8.270 nan 0.000 0.434 102 K N 0.443 120.849 120.400 0.009 0.000 2.057 102 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 102 K C 1.784 178.392 176.600 0.012 0.000 1.049 102 K CA 1.782 58.075 56.287 0.010 0.000 0.931 102 K CB -0.421 32.085 32.500 0.009 0.000 0.714 102 K HN 0.250 nan 8.250 nan 0.000 0.440 103 A N 0.920 123.747 122.820 0.012 0.000 1.877 103 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 103 A C 2.385 179.979 177.584 0.017 0.000 1.186 103 A CA 1.772 53.816 52.037 0.012 0.000 0.620 103 A CB -0.769 18.237 19.000 0.010 0.000 0.822 103 A HN 0.465 nan 8.150 nan 0.000 0.443 104 I N -0.579 120.005 120.570 0.022 0.000 2.315 104 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 104 I C 2.348 178.486 176.117 0.036 0.000 1.117 104 I CA 1.585 62.906 61.300 0.034 0.000 1.404 104 I CB -0.152 37.877 38.000 0.048 0.000 1.071 104 I HN 0.447 nan 8.210 nan 0.000 0.419 105 E N 0.052 120.270 120.200 0.031 0.000 2.150 105 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 105 E C 1.575 178.188 176.600 0.022 0.000 0.985 105 E CA 1.458 57.875 56.400 0.029 0.000 0.814 105 E CB -0.077 29.636 29.700 0.022 0.000 0.752 105 E HN 0.512 nan 8.360 nan 0.000 0.466 106 D N 0.362 120.772 120.400 0.018 0.000 2.117 106 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 106 D C 1.644 177.952 176.300 0.014 0.000 0.987 106 D CA 1.009 55.017 54.000 0.014 0.000 0.829 106 D CB 0.146 40.953 40.800 0.011 0.000 0.961 106 D HN 0.090 nan 8.370 nan 0.000 0.460 107 I N -0.598 119.981 120.570 0.016 0.000 2.867 107 I HA 0.030 4.200 4.170 -0.000 0.000 0.265 107 I C 0.708 176.834 176.117 0.016 0.000 1.162 107 I CA 0.191 61.500 61.300 0.014 0.000 1.471 107 I CB 0.207 38.215 38.000 0.013 0.000 1.123 107 I HN -0.050 nan 8.210 nan 0.000 0.440 108 N N 0.740 119.454 118.700 0.023 0.000 2.841 108 N HA 0.208 4.948 4.740 -0.000 0.000 0.257 108 N C -2.120 173.411 175.510 0.035 0.000 1.396 108 N CA -1.876 51.190 53.050 0.027 0.000 0.823 108 N CB 0.907 39.413 38.487 0.032 0.000 1.162 108 N HN -0.107 nan 8.380 nan 0.000 0.503 109 P HA -0.020 nan 4.420 nan 0.000 0.218 109 P C 0.561 177.882 177.300 0.035 0.000 1.149 109 P CA 0.951 64.068 63.100 0.028 0.000 0.817 109 P CB 0.622 32.334 31.700 0.020 0.000 0.785 110 D N -0.213 120.207 120.400 0.034 0.000 2.091 110 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 110 D C 1.498 177.836 176.300 0.064 0.000 0.980 110 D CA 1.321 55.344 54.000 0.039 0.000 0.831 110 D CB -0.216 40.600 40.800 0.026 0.000 0.987 110 D HN 0.248 nan 8.370 nan 0.000 0.460 111 K N -0.117 120.328 120.400 0.074 0.000 2.402 111 K HA 0.241 4.561 4.320 -0.000 0.000 0.204 111 K C 0.822 177.554 176.600 0.220 0.000 1.056 111 K CA -0.160 56.205 56.287 0.130 0.000 1.069 111 K CB 1.642 34.166 32.500 0.039 0.000 0.888 111 K HN -0.060 nan 8.250 nan 0.000 0.546 112 G N 2.061 110.951 108.800 0.150 0.000 2.299 112 G HA2 0.064 4.024 3.960 -0.000 0.000 0.256 112 G HA3 0.064 4.024 3.960 -0.000 0.000 0.256 112 G C -0.561 174.445 174.900 0.176 0.000 1.259 112 G CA 0.294 45.492 45.100 0.164 0.000 0.943 112 G HN 0.139 nan 8.290 nan 0.000 0.479 113 E N 0.846 121.189 120.200 0.238 0.000 2.412 113 E HA 0.320 4.670 4.350 -0.000 0.000 0.279 113 E C -0.850 175.765 176.600 0.025 0.000 0.984 113 E CA -0.953 55.487 56.400 0.066 0.000 0.788 113 E CB 1.943 31.569 29.700 -0.124 0.000 1.277 113 E HN 0.208 nan 8.360 nan 0.000 0.455 114 I N 1.754 122.286 120.570 -0.064 0.000 2.437 114 I HA 0.267 4.437 4.170 -0.000 0.000 0.298 114 I C -0.193 175.825 176.117 -0.165 0.000 0.984 114 I CA -0.474 60.777 61.300 -0.081 0.000 1.214 114 I CB 1.385 39.342 38.000 -0.072 0.000 1.365 114 I HN 0.466 nan 8.210 nan 0.000 0.469 115 Q N 3.986 123.692 119.800 -0.157 0.000 2.337 115 Q HA 0.547 4.887 4.340 -0.000 0.000 0.266 115 Q C -1.062 174.794 176.000 -0.241 0.000 1.023 115 Q CA -0.846 54.835 55.803 -0.203 0.000 0.829 115 Q CB 3.084 31.726 28.738 -0.162 0.000 1.306 115 Q HN 0.352 nan 8.270 nan 0.000 0.449 116 V N 2.590 122.293 119.914 -0.351 0.000 2.385 116 V HA 0.113 4.233 4.120 -0.000 0.000 0.269 116 V C 0.140 175.979 176.094 -0.424 0.000 1.043 116 V CA -0.546 61.425 62.300 -0.548 0.000 0.906 116 V CB 0.970 32.147 31.823 -1.077 0.000 0.995 116 V HN 0.654 nan 8.190 nan 0.000 0.467 117 E N 5.118 125.156 120.200 -0.271 0.000 2.180 117 E HA 0.280 4.630 4.350 -0.000 0.000 0.283 117 E C -0.652 175.872 176.600 -0.126 0.000 1.061 117 E CA -0.174 56.177 56.400 -0.081 0.000 0.861 117 E CB 1.445 31.203 29.700 0.097 0.000 1.056 117 E HN 0.531 nan 8.360 nan 0.000 0.407 118 L N 4.943 126.029 121.223 -0.229 0.000 2.268 118 L HA 0.294 4.634 4.340 -0.000 0.000 0.289 118 L C -0.503 176.195 176.870 -0.287 0.000 1.064 118 L CA -0.262 54.355 54.840 -0.370 0.000 0.824 118 L CB -0.069 41.602 42.059 -0.647 0.000 1.202 118 L HN 0.419 nan 8.230 nan 0.000 0.433 119 Y N 1.352 121.606 120.300 -0.076 0.000 2.545 119 Y HA 0.663 5.213 4.550 -0.000 0.000 0.348 119 Y C 0.913 176.882 175.900 0.116 0.000 1.002 119 Y CA 0.070 58.143 58.100 -0.045 0.000 1.039 119 Y CB 2.228 40.606 38.460 -0.136 0.000 1.271 119 Y HN 0.719 nan 8.280 nan 0.000 0.467 120 G N 1.788 110.723 108.800 0.224 0.000 2.575 120 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.267 120 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.267 120 G C -0.978 174.008 174.900 0.144 0.000 1.264 120 G CA -0.119 45.075 45.100 0.157 0.000 0.935 120 G HN 0.600 nan 8.290 nan 0.000 0.568 121 D N 1.928 122.369 120.400 0.067 0.000 2.522 121 D HA 0.291 4.931 4.640 -0.000 0.000 0.218 121 D C 0.919 177.211 176.300 -0.013 0.000 1.149 121 D CA 0.064 54.026 54.000 -0.062 0.000 0.981 121 D CB -0.355 40.410 40.800 -0.058 0.000 1.041 121 D HN 0.546 nan 8.370 nan 0.000 0.518 122 W N 1.392 122.693 121.300 0.001 0.000 2.332 122 W HA 0.499 5.159 4.660 -0.000 0.000 0.351 122 W C 0.094 176.535 176.519 -0.130 0.000 1.195 122 W CA -0.856 56.489 57.345 -0.000 0.000 1.334 122 W CB -0.057 29.475 29.460 0.119 0.000 1.206 122 W HN 0.046 nan 8.180 nan 0.000 0.637 123 T N -1.745 112.835 114.554 0.043 0.000 2.942 123 T HA 0.332 4.682 4.350 -0.000 0.000 0.289 123 T C 0.248 174.875 174.700 -0.121 0.000 1.044 123 T CA -0.537 61.464 62.100 -0.164 0.000 1.023 123 T CB 1.449 70.270 68.868 -0.078 0.000 1.123 123 T HN 0.368 nan 8.240 nan 0.000 0.512 124 Y N -0.006 120.317 120.300 0.039 0.000 2.421 124 Y HA 0.039 4.589 4.550 0.000 0.000 0.292 124 Y C 2.167 178.050 175.900 -0.030 0.000 1.136 124 Y CA 0.813 58.960 58.100 0.078 0.000 1.255 124 Y CB -0.297 38.207 38.460 0.074 0.000 0.991 124 Y HN 0.621 nan 8.280 nan 0.000 0.552 125 D N -0.494 119.928 120.400 0.037 0.000 2.194 125 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 125 D C 1.911 178.104 176.300 -0.179 0.000 0.964 125 D CA 0.869 54.844 54.000 -0.041 0.000 0.846 125 D CB -0.107 40.683 40.800 -0.016 0.000 0.962 125 D HN 0.382 nan 8.370 nan 0.000 0.490 126 Q N 0.425 120.061 119.800 -0.275 0.000 2.061 126 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 126 Q C 2.215 177.437 176.000 -1.297 0.000 0.984 126 Q CA 1.649 57.095 55.803 -0.595 0.000 0.846 126 Q CB -0.160 28.317 28.738 -0.434 0.000 0.902 126 Q HN 0.208 nan 8.270 nan 0.000 0.421 127 A N 0.806 122.950 122.820 -1.126 0.000 1.884 127 A HA -0.348 3.972 4.320 -0.000 0.000 0.219 127 A C 2.082 179.592 177.584 -0.125 0.000 1.197 127 A CA 2.047 53.617 52.037 -0.778 0.000 0.637 127 A CB -0.837 18.111 19.000 -0.086 0.000 0.827 127 A HN 0.325 nan 8.150 nan 0.000 0.450 128 Q N -0.462 119.295 119.800 -0.070 0.000 2.096 128 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 128 Q C 2.122 178.087 176.000 -0.058 0.000 0.982 128 Q CA 2.365 58.158 55.803 -0.017 0.000 0.850 128 Q CB -0.514 28.222 28.738 -0.004 0.000 0.901 128 Q HN 0.764 nan 8.270 nan 0.000 0.422 129 Q N -1.281 118.427 119.800 -0.154 0.000 2.096 129 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 129 Q C 1.688 177.719 176.000 0.051 0.000 0.982 129 Q CA 1.833 57.583 55.803 -0.088 0.000 0.850 129 Q CB -0.274 28.383 28.738 -0.136 0.000 0.901 129 Q HN 0.522 nan 8.270 nan 0.000 0.422 130 W N 0.451 121.809 121.300 0.098 0.000 2.333 130 W HA -0.174 4.486 4.660 -0.000 0.000 0.316 130 W C 1.921 178.446 176.519 0.011 0.000 1.215 130 W CA 0.696 58.096 57.345 0.090 0.000 1.278 130 W CB -1.242 28.333 29.460 0.191 0.000 1.154 130 W HN 0.227 nan 8.180 nan 0.000 0.486 131 L N 0.303 121.609 121.223 0.139 0.000 2.013 131 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 131 L C 2.149 178.995 176.870 -0.039 0.000 1.073 131 L CA 1.676 56.460 54.840 -0.093 0.000 0.753 131 L CB -1.015 40.904 42.059 -0.234 0.000 0.890 131 L HN -0.089 nan 8.230 nan 0.000 0.432 132 D N 0.138 120.535 120.400 -0.004 0.000 2.218 132 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 132 D C 2.013 178.323 176.300 0.017 0.000 0.976 132 D CA 1.425 55.424 54.000 -0.002 0.000 0.853 132 D CB 0.016 40.817 40.800 0.001 0.000 0.939 132 D HN 0.367 nan 8.370 nan 0.000 0.481 133 A N -0.171 122.681 122.820 0.053 0.000 2.238 133 A HA 0.395 4.715 4.320 -0.000 0.000 0.208 133 A C 1.690 179.292 177.584 0.031 0.000 1.177 133 A CA 0.958 53.029 52.037 0.057 0.000 0.804 133 A CB -0.168 18.894 19.000 0.103 0.000 0.823 133 A HN 0.241 nan 8.150 nan 0.000 0.482 134 G N -1.067 107.737 108.800 0.007 0.000 2.132 134 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.234 134 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.234 134 G C -0.052 174.825 174.900 -0.038 0.000 0.989 134 G CA 0.189 45.274 45.100 -0.025 0.000 0.676 134 G HN 0.453 nan 8.290 nan 0.000 0.522 135 I N 1.538 122.101 120.570 -0.011 0.000 2.354 135 I HA 0.504 4.674 4.170 -0.000 0.000 0.292 135 I C 0.977 177.065 176.117 -0.047 0.000 0.989 135 I CA -0.014 61.277 61.300 -0.015 0.000 1.188 135 I CB 2.010 40.032 38.000 0.035 0.000 1.342 135 I HN 0.242 nan 8.210 nan 0.000 0.457 136 S N 4.023 119.651 115.700 -0.121 0.000 2.952 136 S HA 0.327 4.797 4.470 -0.000 0.000 0.251 136 S C -0.047 174.520 174.600 -0.055 0.000 1.021 136 S CA -0.612 57.445 58.200 -0.239 0.000 1.067 136 S CB 0.100 63.114 63.200 -0.311 0.000 1.002 136 S HN 0.636 nan 8.310 nan 0.000 0.574 137 Q N 0.995 120.794 119.800 -0.002 0.000 2.337 137 Q HA 0.816 5.156 4.340 -0.000 0.000 0.266 137 Q C -1.010 174.960 176.000 -0.051 0.000 1.023 137 Q CA -0.637 55.116 55.803 -0.084 0.000 0.829 137 Q CB 2.243 30.757 28.738 -0.374 0.000 1.306 137 Q HN 0.486 nan 8.270 nan 0.000 0.449 138 A N 2.664 125.393 122.820 -0.152 0.000 2.454 138 A HA 0.819 5.139 4.320 -0.000 0.000 0.302 138 A C -1.098 176.339 177.584 -0.245 0.000 1.079 138 A CA -0.645 51.183 52.037 -0.348 0.000 0.731 138 A CB 1.167 19.765 19.000 -0.670 0.000 1.299 138 A HN 0.709 nan 8.150 nan 0.000 0.413 139 I N 1.407 121.836 120.570 -0.235 0.000 2.410 139 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 139 I C -1.204 174.826 176.117 -0.144 0.000 1.009 139 I CA -0.290 60.908 61.300 -0.170 0.000 1.111 139 I CB 1.519 39.439 38.000 -0.133 0.000 1.262 139 I HN 0.710 nan 8.210 nan 0.000 0.443 140 Y N 6.261 126.420 120.300 -0.234 0.000 2.330 140 Y HA 0.428 4.978 4.550 -0.000 0.000 0.336 140 Y C -0.336 175.455 175.900 -0.182 0.000 1.036 140 Y CA -0.287 57.733 58.100 -0.133 0.000 1.125 140 Y CB 0.747 39.168 38.460 -0.064 0.000 1.194 140 Y HN 0.457 nan 8.280 nan 0.000 0.469 141 H N 5.202 123.830 119.070 -0.737 0.000 2.476 141 H HA 0.165 4.721 4.556 -0.000 0.000 0.328 141 H C -0.504 174.585 175.328 -0.397 0.000 1.073 141 H CA -1.018 54.753 56.048 -0.463 0.000 1.229 141 H CB 1.631 31.066 29.762 -0.546 0.000 1.432 141 H HN 0.632 nan 8.280 nan 0.000 0.477 142 Q N 1.505 121.344 119.800 0.066 0.000 2.304 142 Q HA 0.023 4.363 4.340 -0.000 0.000 0.301 142 Q C -0.228 175.818 176.000 0.076 0.000 1.063 142 Q CA 0.329 56.234 55.803 0.170 0.000 0.947 142 Q CB 0.479 29.333 28.738 0.193 0.000 1.201 142 Q HN 0.542 nan 8.270 nan 0.000 0.389 143 S N 2.766 118.525 115.700 0.098 0.000 2.565 143 S HA 0.428 4.898 4.470 -0.000 0.000 0.274 143 S C -0.011 174.624 174.600 0.059 0.000 1.309 143 S CA -0.672 57.563 58.200 0.058 0.000 1.043 143 S CB 0.855 64.103 63.200 0.080 0.000 0.939 143 S HN 0.417 nan 8.310 nan 0.000 0.504 155 E N 0.328 120.519 120.200 -0.015 0.000 2.097 155 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 155 E C 2.907 179.509 176.600 0.002 0.000 1.000 155 E CA 2.124 58.513 56.400 -0.019 0.000 0.804 155 E CB -0.218 29.474 29.700 -0.012 0.000 0.740 155 E HN 0.754 nan 8.360 nan 0.000 0.454 156 K N 1.648 122.064 120.400 0.027 0.000 2.074 156 K HA -0.207 4.112 4.320 -0.000 0.000 0.209 156 K C 1.736 178.382 176.600 0.076 0.000 1.048 156 K CA 1.998 58.316 56.287 0.052 0.000 0.926 156 K CB -0.820 31.718 32.500 0.064 0.000 0.713 156 K HN 0.098 nan 8.250 nan 0.000 0.444 157 D N 0.383 120.841 120.400 0.097 0.000 2.078 157 D HA -0.077 4.563 4.640 -0.000 0.000 0.193 157 D C 2.075 178.332 176.300 -0.071 0.000 0.990 157 D CA 1.187 55.251 54.000 0.106 0.000 0.827 157 D CB -0.327 40.615 40.800 0.237 0.000 0.975 157 D HN 0.337 nan 8.370 nan 0.000 0.451 158 L N 0.753 121.949 121.223 -0.045 0.000 2.043 158 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 158 L C 1.989 178.849 176.870 -0.017 0.000 1.075 158 L CA 1.377 56.184 54.840 -0.056 0.000 0.752 158 L CB -0.353 41.635 42.059 -0.119 0.000 0.891 158 L HN 0.064 nan 8.230 nan 0.000 0.432 159 N N -0.750 117.943 118.700 -0.011 0.000 2.120 159 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 159 N C 1.702 177.230 175.510 0.030 0.000 1.024 159 N CA 1.060 54.117 53.050 0.012 0.000 0.852 159 N CB 0.028 38.524 38.487 0.015 0.000 1.003 159 N HN 0.263 nan 8.380 nan 0.000 0.424 160 K N 0.367 120.778 120.400 0.019 0.000 2.097 160 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 160 K C 1.881 178.493 176.600 0.020 0.000 1.049 160 K CA 0.860 57.206 56.287 0.098 0.000 0.933 160 K CB -0.094 32.487 32.500 0.134 0.000 0.717 160 K HN 0.019 nan 8.250 nan 0.000 0.442 161 V N 1.874 121.686 119.914 -0.170 0.000 2.343 161 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 161 V C 2.023 178.141 176.094 0.041 0.000 1.051 161 V CA 1.742 63.984 62.300 -0.097 0.000 1.036 161 V CB -0.407 31.392 31.823 -0.040 0.000 0.654 161 V HN 0.289 nan 8.190 nan 0.000 0.451 162 K N 0.129 120.566 120.400 0.062 0.000 2.057 162 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 162 K C 2.290 178.940 176.600 0.083 0.000 1.049 162 K CA 1.605 57.939 56.287 0.079 0.000 0.931 162 K CB -0.219 32.321 32.500 0.066 0.000 0.714 162 K HN 0.349 nan 8.250 nan 0.000 0.440 163 K N 1.255 121.708 120.400 0.087 0.000 2.057 163 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 163 K C 2.031 178.744 176.600 0.188 0.000 1.049 163 K CA 0.987 57.325 56.287 0.085 0.000 0.931 163 K CB -0.009 32.496 32.500 0.010 0.000 0.714 163 K HN 0.036 nan 8.250 nan 0.000 0.440 164 L N 0.720 122.094 121.223 0.252 0.000 2.046 164 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 164 L C 2.337 179.377 176.870 0.283 0.000 1.077 164 L CA 1.126 56.135 54.840 0.283 0.000 0.747 164 L CB -0.346 41.773 42.059 0.100 0.000 0.896 164 L HN 0.224 nan 8.230 nan 0.000 0.432 165 I N -0.390 120.280 120.570 0.166 0.000 2.208 165 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 165 I C 2.619 178.803 176.117 0.111 0.000 1.097 165 I CA 1.413 62.789 61.300 0.127 0.000 1.363 165 I CB -0.348 37.706 38.000 0.089 0.000 1.051 165 I HN 0.348 nan 8.210 nan 0.000 0.413 166 E N 1.012 121.274 120.200 0.104 0.000 2.268 166 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 166 E C 2.232 178.874 176.600 0.071 0.000 0.995 166 E CA 0.884 57.326 56.400 0.071 0.000 0.836 166 E CB 0.060 29.790 29.700 0.050 0.000 0.763 166 E HN 0.493 nan 8.360 nan 0.000 0.491 167 M N -1.185 118.495 119.600 0.132 0.000 2.492 167 M HA 0.055 4.535 4.480 -0.000 0.000 0.262 167 M C 1.308 177.612 176.300 0.008 0.000 1.090 167 M CA 1.094 56.462 55.300 0.114 0.000 1.110 167 M CB 0.687 33.444 32.600 0.261 0.000 1.407 167 M HN 0.303 nan 8.290 nan 0.000 0.470 168 G N 0.039 108.843 108.800 0.007 0.000 2.175 168 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.182 168 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.182 168 G C -0.199 174.575 174.900 -0.211 0.000 1.003 168 G CA -0.803 44.228 45.100 -0.113 0.000 0.666 168 G HN 0.285 nan 8.290 nan 0.000 0.506 169 F N 1.332 121.255 119.950 -0.045 0.000 2.399 169 F HA 0.564 5.091 4.527 -0.000 0.000 0.342 169 F C 1.433 177.136 175.800 -0.161 0.000 1.106 169 F CA -0.340 57.601 58.000 -0.098 0.000 1.196 169 F CB 0.747 39.716 39.000 -0.051 0.000 1.163 169 F HN -0.105 nan 8.300 nan 0.000 0.547 170 R N 2.278 122.711 120.500 -0.111 0.000 2.272 170 R HA 0.311 4.651 4.340 -0.000 0.000 0.334 170 R C -1.078 175.133 176.300 -0.148 0.000 1.117 170 R CA -0.347 55.571 56.100 -0.303 0.000 0.966 170 R CB 0.235 29.924 30.300 -1.018 0.000 1.049 170 R HN 0.351 nan 8.270 nan 0.000 0.477 171 V N 2.743 122.640 119.914 -0.029 0.000 2.530 171 V HA 0.105 4.225 4.120 -0.000 0.000 0.282 171 V C 0.420 176.471 176.094 -0.071 0.000 1.048 171 V CA -0.153 62.113 62.300 -0.057 0.000 0.997 171 V CB 1.558 33.344 31.823 -0.062 0.000 0.987 171 V HN 0.674 nan 8.190 nan 0.000 0.477 172 S N 3.377 119.020 115.700 -0.096 0.000 2.541 172 S HA 0.651 5.121 4.470 -0.000 0.000 0.283 172 S C -0.243 174.225 174.600 -0.221 0.000 1.196 172 S CA -0.580 57.518 58.200 -0.169 0.000 1.062 172 S CB 1.660 64.796 63.200 -0.105 0.000 1.009 172 S HN 0.837 nan 8.310 nan 0.000 0.502 173 V N 0.823 120.536 119.914 -0.335 0.000 2.604 173 V HA 0.969 5.089 4.120 -0.000 0.000 0.305 173 V C -0.257 175.753 176.094 -0.141 0.000 1.043 173 V CA -0.224 61.946 62.300 -0.217 0.000 0.888 173 V CB 1.479 33.108 31.823 -0.324 0.000 0.995 173 V HN 0.776 nan 8.190 nan 0.000 0.429 174 T N 2.058 116.545 114.554 -0.111 0.000 2.792 174 T HA 0.810 5.159 4.350 -0.000 0.000 0.303 174 T C -0.323 174.346 174.700 -0.051 0.000 1.310 174 T CA 0.315 62.349 62.100 -0.111 0.000 1.007 174 T CB 1.411 70.129 68.868 -0.248 0.000 1.335 174 T HN 2.720 nan 8.240 nan 0.000 0.504 175 G N 0.513 109.323 108.800 0.016 0.000 2.949 175 G HA2 0.434 4.394 3.960 -0.000 0.000 0.658 175 G HA3 0.434 4.394 3.960 -0.000 0.000 0.658 175 G C 0.785 175.751 174.900 0.110 0.000 1.194 175 G CA 0.391 45.536 45.100 0.075 0.000 1.204 175 G HN 1.987 nan 8.290 nan 0.000 0.524 176 G N 0.241 109.099 108.800 0.097 0.000 2.379 176 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.297 176 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.297 176 G C 0.677 175.665 174.900 0.147 0.000 1.004 176 G CA 0.646 45.810 45.100 0.107 0.000 0.921 176 G HN 1.538 nan 8.290 nan 0.000 0.511 177 L N 1.213 122.542 121.223 0.177 0.000 2.433 177 L HA 0.330 4.670 4.340 -0.000 0.000 0.275 177 L C 1.309 178.383 176.870 0.341 0.000 1.128 177 L CA 0.280 55.278 54.840 0.263 0.000 0.875 177 L CB 0.869 43.104 42.059 0.294 0.000 1.171 177 L HN 0.401 nan 8.230 nan 0.000 0.463 178 S N 2.622 118.454 115.700 0.220 0.000 2.632 178 S HA 0.123 4.593 4.470 -0.000 0.000 0.267 178 S C 0.977 175.510 174.600 -0.112 0.000 1.276 178 S CA -0.365 57.892 58.200 0.094 0.000 0.998 178 S CB 1.799 65.014 63.200 0.025 0.000 0.953 178 S HN 0.465 nan 8.310 nan 0.000 0.547 179 V N 1.495 121.060 119.914 -0.583 0.000 2.667 179 V HA -0.022 4.098 4.120 -0.000 0.000 0.252 179 V C 1.633 177.543 176.094 -0.307 0.000 1.065 179 V CA 2.208 64.030 62.300 -0.797 0.000 1.083 179 V CB -0.839 30.411 31.823 -0.955 0.000 0.692 179 V HN 0.969 nan 8.190 nan 0.000 0.468 180 D N 0.419 120.706 120.400 -0.188 0.000 2.378 180 D HA -0.038 4.602 4.640 -0.000 0.000 0.227 180 D C 1.464 177.744 176.300 -0.034 0.000 1.012 180 D CA 1.370 55.313 54.000 -0.094 0.000 0.905 180 D CB 0.186 40.945 40.800 -0.069 0.000 0.895 180 D HN 0.764 nan 8.370 nan 0.000 0.532 181 T N -2.948 111.605 114.554 -0.001 0.000 3.200 181 T HA 0.208 4.558 4.350 -0.000 0.000 0.284 181 T C 1.697 176.507 174.700 0.184 0.000 1.009 181 T CA -0.309 61.840 62.100 0.082 0.000 0.907 181 T CB -0.264 68.675 68.868 0.119 0.000 1.120 181 T HN 0.003 nan 8.240 nan 0.000 0.534 182 L N -0.297 120.998 121.223 0.121 0.000 2.375 182 L HA 0.264 4.604 4.340 -0.000 0.000 0.215 182 L C 3.271 180.321 176.870 0.301 0.000 1.108 182 L CA 0.740 55.715 54.840 0.225 0.000 0.830 182 L CB -0.775 41.274 42.059 -0.016 0.000 0.959 182 L HN 0.407 nan 8.230 nan 0.000 0.457 183 K N 1.891 122.353 120.400 0.103 0.000 2.103 183 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 183 K C 1.905 178.517 176.600 0.021 0.000 1.048 183 K CA 2.016 58.306 56.287 0.005 0.000 0.930 183 K CB -1.395 31.086 32.500 -0.032 0.000 0.716 183 K HN 0.538 nan 8.250 nan 0.000 0.444 184 L N -3.586 117.658 121.223 0.035 0.000 2.633 184 L HA 0.331 4.670 4.340 -0.000 0.000 0.235 184 L C 1.448 178.231 176.870 -0.144 0.000 1.163 184 L CA 1.053 55.847 54.840 -0.077 0.000 0.859 184 L CB -0.352 41.622 42.059 -0.143 0.000 0.973 184 L HN 0.112 nan 8.230 nan 0.000 0.451 185 F N -0.079 119.990 119.950 0.199 0.000 2.661 185 F HA 0.317 4.844 4.527 -0.000 0.000 0.306 185 F C 1.253 177.220 175.800 0.278 0.000 1.094 185 F CA -0.828 57.377 58.000 0.342 0.000 1.254 185 F CB 0.060 39.466 39.000 0.677 0.000 1.040 185 F HN 0.155 nan 8.300 nan 0.000 0.562 186 E N 0.306 120.561 120.200 0.092 0.000 2.502 186 E HA 0.218 4.568 4.350 -0.000 0.000 0.261 186 E C 1.447 178.009 176.600 -0.062 0.000 0.974 186 E CA 1.020 57.276 56.400 -0.240 0.000 0.936 186 E CB 0.285 29.826 29.700 -0.265 0.000 0.926 186 E HN 0.512 nan 8.360 nan 0.000 0.459 187 G N 2.705 111.438 108.800 -0.113 0.000 2.189 187 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 187 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 187 G C 0.155 175.181 174.900 0.211 0.000 0.975 187 G CA 0.314 45.446 45.100 0.054 0.000 0.644 187 G HN 0.494 nan 8.290 nan 0.000 0.537 188 V N 1.035 121.170 119.914 0.368 0.000 2.465 188 V HA 0.387 4.507 4.120 -0.000 0.000 0.279 188 V C 0.755 177.126 176.094 0.461 0.000 1.045 188 V CA 0.031 62.569 62.300 0.397 0.000 0.938 188 V CB 1.720 33.836 31.823 0.488 0.000 0.986 188 V HN 0.254 nan 8.190 nan 0.000 0.467 189 D N 3.945 124.505 120.400 0.267 0.000 2.982 189 D HA 0.067 4.707 4.640 -0.000 0.000 0.238 189 D C 0.261 176.579 176.300 0.031 0.000 1.168 189 D CA 0.053 54.159 54.000 0.177 0.000 0.947 189 D CB -0.240 40.639 40.800 0.133 0.000 1.147 189 D HN 0.303 nan 8.370 nan 0.000 0.450 190 V N 2.338 122.200 119.914 -0.086 0.000 2.617 190 V HA -0.132 3.988 4.120 -0.000 0.000 0.304 190 V C 1.430 177.310 176.094 -0.358 0.000 1.040 190 V CA 0.145 62.215 62.300 -0.384 0.000 1.149 190 V CB 0.333 31.607 31.823 -0.916 0.000 0.914 190 V HN 0.307 nan 8.190 nan 0.000 0.487 191 F N 3.888 123.600 119.950 -0.397 0.000 2.270 191 F HA 0.126 4.653 4.527 -0.000 0.000 0.295 191 F C 1.021 176.636 175.800 -0.308 0.000 1.087 191 F CA 1.039 58.867 58.000 -0.286 0.000 1.365 191 F CB 0.456 39.332 39.000 -0.206 0.000 1.056 191 F HN 0.525 nan 8.300 nan 0.000 0.506 192 T N 0.194 114.414 114.554 -0.556 0.000 3.041 192 T HA 0.355 4.705 4.350 -0.000 0.000 0.321 192 T C -1.603 172.751 174.700 -0.577 0.000 1.184 192 T CA -0.353 61.423 62.100 -0.540 0.000 1.050 192 T CB 1.320 69.964 68.868 -0.373 0.000 1.159 192 T HN -0.154 nan 8.240 nan 0.000 0.469 193 F N 2.279 122.052 119.950 -0.295 0.000 2.427 193 F HA 0.608 5.135 4.527 -0.000 0.000 0.346 193 F C 0.315 175.977 175.800 -0.230 0.000 1.120 193 F CA -0.992 56.857 58.000 -0.252 0.000 1.033 193 F CB 0.996 39.868 39.000 -0.212 0.000 1.126 193 F HN 0.323 nan 8.300 nan 0.000 0.462 194 I N 3.681 124.224 120.570 -0.044 0.000 2.312 194 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 194 I C -0.233 175.807 176.117 -0.128 0.000 1.008 194 I CA -0.580 60.659 61.300 -0.102 0.000 1.226 194 I CB 1.131 39.068 38.000 -0.104 0.000 1.371 194 I HN 0.645 nan 8.210 nan 0.000 0.468 195 A N 4.875 127.549 122.820 -0.243 0.000 2.287 195 A HA 0.756 5.076 4.320 -0.000 0.000 0.317 195 A C 0.496 177.963 177.584 -0.194 0.000 1.220 195 A CA -0.288 51.566 52.037 -0.305 0.000 0.835 195 A CB 1.106 19.621 19.000 -0.808 0.000 1.180 195 A HN 0.832 nan 8.150 nan 0.000 0.500 196 G N 0.907 109.645 108.800 -0.103 0.000 2.593 196 G HA2 0.093 4.053 3.960 -0.000 0.000 0.212 196 G HA3 0.093 4.053 3.960 -0.000 0.000 0.212 196 G C 1.149 176.019 174.900 -0.050 0.000 1.934 196 G CA -0.023 45.035 45.100 -0.070 0.000 0.861 196 G HN 0.683 nan 8.290 nan 0.000 0.629 197 R N 0.290 120.776 120.500 -0.024 0.000 2.159 197 R HA -0.057 4.283 4.340 -0.000 0.000 0.237 197 R C 2.628 178.953 176.300 0.042 0.000 1.131 197 R CA 1.016 57.115 56.100 -0.003 0.000 0.982 197 R CB -0.441 29.861 30.300 0.004 0.000 0.868 197 R HN 0.408 nan 8.270 nan 0.000 0.453 198 G N 0.517 109.364 108.800 0.079 0.000 2.448 198 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 198 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 198 G C 1.353 176.368 174.900 0.192 0.000 1.127 198 G CA 0.533 45.743 45.100 0.183 0.000 0.766 198 G HN 0.198 nan 8.290 nan 0.000 0.552 199 I N 0.794 121.405 120.570 0.068 0.000 2.512 199 I HA -0.040 4.129 4.170 -0.000 0.000 0.247 199 I C 2.958 179.104 176.117 0.049 0.000 1.094 199 I CA 1.508 62.837 61.300 0.048 0.000 1.427 199 I CB -0.224 37.741 38.000 -0.057 0.000 1.149 199 I HN 0.227 nan 8.210 nan 0.000 0.438 200 T N -2.554 112.018 114.554 0.029 0.000 3.085 200 T HA 0.030 4.380 4.350 -0.000 0.000 0.263 200 T C 1.219 175.953 174.700 0.057 0.000 1.127 200 T CA 0.809 62.943 62.100 0.056 0.000 1.103 200 T CB -0.084 68.793 68.868 0.015 0.000 0.921 200 T HN 0.323 nan 8.240 nan 0.000 0.510 201 E N 0.116 120.341 120.200 0.041 0.000 2.641 201 E HA 0.504 4.854 4.350 -0.000 0.000 0.224 201 E C 0.650 177.278 176.600 0.046 0.000 0.951 201 E CA -0.392 56.031 56.400 0.039 0.000 1.102 201 E CB 0.868 30.580 29.700 0.020 0.000 1.091 201 E HN 0.595 nan 8.360 nan 0.000 0.507 202 A N 1.333 124.188 122.820 0.059 0.000 2.475 202 A HA -0.014 4.306 4.320 -0.000 0.000 0.239 202 A C 0.937 178.550 177.584 0.048 0.000 1.087 202 A CA 0.197 52.269 52.037 0.060 0.000 0.779 202 A CB 0.365 19.411 19.000 0.078 0.000 1.036 202 A HN 0.120 nan 8.150 nan 0.000 0.506 203 K N 0.246 120.670 120.400 0.040 0.000 2.314 203 K HA 0.067 4.387 4.320 -0.000 0.000 0.198 203 K C 0.421 177.041 176.600 0.033 0.000 1.045 203 K CA 0.893 57.200 56.287 0.033 0.000 0.988 203 K CB 0.173 32.688 32.500 0.026 0.000 0.783 203 K HN 0.417 nan 8.250 nan 0.000 0.484 204 N N 1.049 119.772 118.700 0.037 0.000 2.976 204 N HA 0.236 4.976 4.740 -0.000 0.000 0.255 204 N C -2.314 173.225 175.510 0.048 0.000 1.312 204 N CA -2.310 50.763 53.050 0.037 0.000 0.897 204 N CB 1.015 39.521 38.487 0.031 0.000 1.184 204 N HN -0.183 nan 8.380 nan 0.000 0.497 205 P HA -0.151 nan 4.420 nan 0.000 0.216 205 P C 0.985 178.317 177.300 0.054 0.000 1.157 205 P CA 1.562 64.697 63.100 0.057 0.000 0.880 205 P CB 0.324 32.055 31.700 0.052 0.000 0.791 206 A N -0.684 122.162 122.820 0.044 0.000 1.969 206 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 206 A C 2.440 180.051 177.584 0.045 0.000 1.169 206 A CA 1.970 54.031 52.037 0.040 0.000 0.635 206 A CB -1.737 17.284 19.000 0.035 0.000 0.810 206 A HN 0.297 nan 8.150 nan 0.000 0.445 207 G N -0.482 108.346 108.800 0.045 0.000 2.404 207 G HA2 0.064 4.024 3.960 -0.000 0.000 0.214 207 G HA3 0.064 4.024 3.960 -0.000 0.000 0.214 207 G C 1.793 176.731 174.900 0.063 0.000 1.189 207 G CA 1.309 46.435 45.100 0.044 0.000 0.789 207 G HN 0.749 nan 8.290 nan 0.000 0.533 208 A N 1.448 124.319 122.820 0.084 0.000 1.873 208 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 208 A C 2.846 180.583 177.584 0.256 0.000 1.193 208 A CA 2.794 54.918 52.037 0.146 0.000 0.629 208 A CB -1.045 18.056 19.000 0.167 0.000 0.826 208 A HN 0.936 nan 8.150 nan 0.000 0.447 209 A N -0.933 121.995 122.820 0.180 0.000 1.908 209 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 209 A C 2.300 179.974 177.584 0.149 0.000 1.181 209 A CA 1.795 53.922 52.037 0.150 0.000 0.627 209 A CB -0.523 18.501 19.000 0.039 0.000 0.818 209 A HN 0.531 nan 8.150 nan 0.000 0.445 210 R N -0.737 119.821 120.500 0.097 0.000 2.075 210 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 210 R C 2.471 178.814 176.300 0.071 0.000 1.126 210 R CA 1.208 57.350 56.100 0.070 0.000 0.963 210 R CB -0.429 29.897 30.300 0.043 0.000 0.858 210 R HN 0.498 nan 8.270 nan 0.000 0.435 211 A N 0.681 123.536 122.820 0.059 0.000 1.873 211 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 211 A C 1.982 179.551 177.584 -0.025 0.000 1.193 211 A CA 1.546 53.576 52.037 -0.012 0.000 0.629 211 A CB -0.903 18.055 19.000 -0.070 0.000 0.826 211 A HN 0.325 nan 8.150 nan 0.000 0.447 212 F N 0.568 120.502 119.950 -0.027 0.000 2.025 212 F HA -0.264 4.263 4.527 -0.000 0.000 0.297 212 F C 2.534 178.305 175.800 -0.047 0.000 1.132 212 F CA 2.361 60.331 58.000 -0.050 0.000 1.191 212 F CB -0.218 38.748 39.000 -0.056 0.000 0.963 212 F HN 0.360 nan 8.300 nan 0.000 0.481 213 K N -0.445 120.062 120.400 0.177 0.000 2.283 213 K HA -0.119 4.201 4.320 -0.000 0.000 0.202 213 K C 1.360 178.005 176.600 0.074 0.000 1.048 213 K CA 1.743 58.086 56.287 0.093 0.000 0.948 213 K CB -0.322 32.209 32.500 0.052 0.000 0.742 213 K HN 0.128 nan 8.250 nan 0.000 0.458 214 D N 1.473 121.910 120.400 0.061 0.000 2.084 214 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 214 D C 1.872 178.201 176.300 0.048 0.000 0.985 214 D CA 1.315 55.341 54.000 0.044 0.000 0.826 214 D CB -0.207 40.607 40.800 0.024 0.000 0.978 214 D HN 0.359 nan 8.370 nan 0.000 0.456 215 E N 0.789 121.005 120.200 0.026 0.000 2.130 215 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 215 E C 2.070 178.740 176.600 0.116 0.000 0.998 215 E CA 0.893 57.307 56.400 0.023 0.000 0.806 215 E CB -0.411 29.259 29.700 -0.050 0.000 0.738 215 E HN 0.326 nan 8.360 nan 0.000 0.459 216 I N 0.112 120.775 120.570 0.155 0.000 2.394 216 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 216 I C 2.374 178.688 176.117 0.329 0.000 1.136 216 I CA 0.971 62.456 61.300 0.310 0.000 1.425 216 I CB -0.192 37.880 38.000 0.119 0.000 1.079 216 I HN 0.046 nan 8.210 nan 0.000 0.425 217 K N 0.894 121.400 120.400 0.177 0.000 2.057 217 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 217 K C 2.289 178.965 176.600 0.126 0.000 1.050 217 K CA 1.111 57.484 56.287 0.143 0.000 0.935 217 K CB -0.123 32.429 32.500 0.087 0.000 0.715 217 K HN 0.404 nan 8.250 nan 0.000 0.439 218 R N 1.243 121.796 120.500 0.089 0.000 2.082 218 R HA -0.135 4.205 4.340 -0.000 0.000 0.228 218 R C 2.234 178.550 176.300 0.027 0.000 1.140 218 R CA 1.619 57.744 56.100 0.042 0.000 0.920 218 R CB -1.258 29.046 30.300 0.007 0.000 0.828 218 R HN 0.072 nan 8.270 nan 0.000 0.430 219 I N -0.300 120.269 120.570 -0.001 0.000 2.118 219 I HA -0.212 3.958 4.170 -0.000 0.000 0.241 219 I C 1.454 177.393 176.117 -0.298 0.000 1.070 219 I CA 1.378 62.528 61.300 -0.252 0.000 1.327 219 I CB -0.372 37.294 38.000 -0.557 0.000 1.034 219 I HN 0.228 nan 8.210 nan 0.000 0.405 220 W N 0.568 121.904 121.300 0.059 0.000 2.481 220 W HA 0.480 5.139 4.660 -0.000 0.000 0.369 220 W C 0.881 177.431 176.519 0.051 0.000 1.235 220 W CA 0.048 57.434 57.345 0.069 0.000 1.344 220 W CB 0.001 29.518 29.460 0.095 0.000 1.360 220 W HN 0.239 nan 8.180 nan 0.000 0.658 221 G N 0.000 108.978 108.800 0.297 0.000 5.446 221 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 221 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 221 G CA 0.000 45.206 45.100 0.177 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925