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 3gkb_1_A DATA FIRST_RESID 5 DATA SEQUENCE AYSTLRVSSE HGVARIILDN PPVNVIGATM MRELRTVLTT LADDSSVRVI DATA SEQUENCE VFSSADPEFF LAHVDMRIGE KMDALQELAA SAPADVNVFQ AVGELIRHQP DATA SEQUENCE QVTIVKLAGK ARGGGAEFVA AADMAFAAAE TAGLGQIEAL MGIIPGGGGT DATA SEQUENCE QYLRGRVGRN RALEVVLTAD LFDAETAASY GWINRALPAD ELDEYVDRVA DATA SEQUENCE RNIAALPDGV IEAAKRSLPA DDLKEGLLGE NDAWAATFSL PAAQQLISGG DATA SEQUENCE LKDGAQTPAG ERDLEGLMRS VARE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.272 177.584 -0.520 0.000 1.274 5 A CA 0.000 51.855 52.037 -0.303 0.000 0.836 5 A CB 0.000 18.917 19.000 -0.138 0.000 0.831 6 Y N 0.643 120.947 120.300 0.006 0.000 2.536 6 Y HA 0.556 5.106 4.550 0.000 0.000 0.347 6 Y C 1.558 177.461 175.900 0.006 0.000 1.000 6 Y CA 0.025 58.130 58.100 0.009 0.000 1.051 6 Y CB 2.493 40.961 38.460 0.014 0.000 1.259 6 Y HN 0.900 nan 8.280 nan 0.000 0.468 7 S N -1.746 114.048 115.700 0.155 0.000 2.501 7 S HA -0.065 4.405 4.470 0.000 0.000 0.220 7 S C 1.070 175.712 174.600 0.071 0.000 0.997 7 S CA 0.995 59.245 58.200 0.084 0.000 0.919 7 S CB -0.416 62.818 63.200 0.056 0.000 0.778 7 S HN 0.827 nan 8.310 nan 0.000 0.523 8 T N -0.745 113.860 114.554 0.084 0.000 3.043 8 T HA 0.550 4.900 4.350 0.000 0.000 0.272 8 T C 0.012 174.721 174.700 0.014 0.000 0.990 8 T CA -0.514 61.605 62.100 0.032 0.000 0.897 8 T CB -0.225 68.651 68.868 0.012 0.000 1.111 8 T HN 0.314 nan 8.240 nan 0.000 0.529 9 L N 0.863 122.117 121.223 0.051 0.000 2.466 9 L HA 0.650 4.991 4.340 0.000 0.000 0.258 9 L C -0.934 175.982 176.870 0.077 0.000 0.973 9 L CA -1.354 53.496 54.840 0.016 0.000 0.826 9 L CB 2.615 44.621 42.059 -0.087 0.000 1.372 9 L HN -0.036 nan 8.230 nan 0.000 0.409 10 R N 1.609 122.138 120.500 0.047 0.000 2.437 10 R HA 0.751 5.091 4.340 0.000 0.000 0.310 10 R C -1.363 174.963 176.300 0.044 0.000 0.955 10 R CA -0.820 55.323 56.100 0.072 0.000 0.851 10 R CB 2.471 32.798 30.300 0.045 0.000 1.161 10 R HN 0.249 nan 8.270 nan 0.000 0.446 11 V N 1.859 121.819 119.914 0.077 0.000 2.540 11 V HA 0.576 4.697 4.120 0.000 0.000 0.302 11 V C -0.131 175.982 176.094 0.032 0.000 1.035 11 V CA -0.610 61.708 62.300 0.030 0.000 0.873 11 V CB 1.677 33.520 31.823 0.035 0.000 0.992 11 V HN 1.041 nan 8.190 nan 0.000 0.428 12 S N 2.442 118.138 115.700 -0.007 0.000 2.671 12 S HA 0.959 5.430 4.470 0.000 0.000 0.277 12 S C -0.638 173.933 174.600 -0.048 0.000 1.165 12 S CA -0.357 57.836 58.200 -0.013 0.000 0.822 12 S CB 2.243 65.437 63.200 -0.009 0.000 1.150 12 S HN 1.429 nan 8.310 nan 0.000 0.479 13 S N -0.639 115.028 115.700 -0.056 0.000 2.550 13 S HA 0.823 5.293 4.470 0.000 0.000 0.270 13 S C -1.552 172.981 174.600 -0.112 0.000 1.145 13 S CA -0.746 57.394 58.200 -0.100 0.000 0.852 13 S CB 1.614 64.760 63.200 -0.091 0.000 1.119 13 S HN 1.246 nan 8.310 nan 0.000 0.465 14 E N 0.669 120.739 120.200 -0.215 0.000 2.388 14 E HA 0.367 4.717 4.350 0.000 0.000 0.280 14 E C -0.426 175.891 176.600 -0.471 0.000 1.019 14 E CA -1.068 55.210 56.400 -0.203 0.000 0.806 14 E CB 0.360 30.022 29.700 -0.064 0.000 1.246 14 E HN 1.231 nan 8.360 nan 0.000 0.443 15 H N 0.297 119.361 119.070 -0.009 0.000 2.636 15 H HA -0.266 4.291 4.556 0.000 0.000 0.312 15 H C 0.704 176.025 175.328 -0.012 0.000 1.106 15 H CA 1.260 57.302 56.048 -0.010 0.000 1.139 15 H CB -2.238 27.517 29.762 -0.012 0.000 1.423 15 H HN 1.770 nan 8.280 nan 0.000 0.407 16 G N -1.328 107.416 108.800 -0.093 0.000 2.162 16 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 16 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 16 G C 0.135 174.969 174.900 -0.111 0.000 0.976 16 G CA 0.206 45.268 45.100 -0.064 0.000 0.655 16 G HN 0.776 nan 8.290 nan 0.000 0.533 17 V N 0.713 120.478 119.914 -0.248 0.000 2.378 17 V HA 0.793 4.913 4.120 0.000 0.000 0.288 17 V C 0.567 176.535 176.094 -0.211 0.000 1.016 17 V CA -0.477 61.694 62.300 -0.214 0.000 0.840 17 V CB 1.461 33.147 31.823 -0.228 0.000 0.994 17 V HN 1.078 nan 8.190 nan 0.000 0.431 18 A N 5.758 128.487 122.820 -0.152 0.000 2.331 18 A HA 0.734 5.054 4.320 0.000 0.000 0.283 18 A C 0.133 177.624 177.584 -0.155 0.000 1.142 18 A CA -0.487 51.465 52.037 -0.142 0.000 0.812 18 A CB 0.448 19.368 19.000 -0.133 0.000 1.074 18 A HN 0.829 nan 8.150 nan 0.000 0.497 19 R N 1.590 122.016 120.500 -0.123 0.000 2.393 19 R HA 0.552 4.892 4.340 0.000 0.000 0.310 19 R C -1.225 175.008 176.300 -0.112 0.000 0.968 19 R CA -0.246 55.792 56.100 -0.104 0.000 0.867 19 R CB 1.476 31.747 30.300 -0.047 0.000 1.124 19 R HN 0.692 nan 8.270 nan 0.000 0.450 20 I N 5.088 125.570 120.570 -0.147 0.000 2.382 20 I HA 0.320 4.490 4.170 0.000 0.000 0.285 20 I C -0.357 175.778 176.117 0.030 0.000 1.007 20 I CA -0.518 60.736 61.300 -0.076 0.000 1.142 20 I CB 1.475 39.409 38.000 -0.110 0.000 1.289 20 I HN 0.424 nan 8.210 nan 0.000 0.453 21 I N 7.201 127.781 120.570 0.017 0.000 2.321 21 I HA 0.297 4.467 4.170 0.000 0.000 0.291 21 I C -0.272 175.833 176.117 -0.021 0.000 0.998 21 I CA -0.516 60.792 61.300 0.013 0.000 1.227 21 I CB 1.140 39.147 38.000 0.012 0.000 1.368 21 I HN 0.326 nan 8.210 nan 0.000 0.466 22 L N 6.349 127.520 121.223 -0.086 0.000 2.319 22 L HA 0.334 4.674 4.340 0.000 0.000 0.280 22 L C -0.278 176.517 176.870 -0.126 0.000 1.099 22 L CA 0.194 54.935 54.840 -0.164 0.000 0.828 22 L CB 0.316 42.138 42.059 -0.395 0.000 1.150 22 L HN 0.543 nan 8.230 nan 0.000 0.442 23 D N 2.824 123.172 120.400 -0.086 0.000 2.527 23 D HA 0.137 4.778 4.640 0.000 0.000 0.242 23 D C -1.049 175.229 176.300 -0.038 0.000 1.285 23 D CA -0.338 53.633 54.000 -0.048 0.000 0.886 23 D CB 0.586 41.376 40.800 -0.017 0.000 1.402 23 D HN 0.356 nan 8.370 nan 0.000 0.528 24 N N 3.298 121.966 118.700 -0.053 0.000 2.790 24 N HA 0.359 5.099 4.740 0.000 0.000 0.256 24 N C -2.821 172.666 175.510 -0.038 0.000 1.409 24 N CA -1.554 51.470 53.050 -0.043 0.000 0.799 24 N CB 1.397 39.848 38.487 -0.061 0.000 1.170 24 N HN 0.062 nan 8.380 nan 0.000 0.507 25 P HA 0.169 nan 4.420 nan 0.000 0.270 25 P C -1.778 175.512 177.300 -0.017 0.000 1.223 25 P CA -0.786 62.309 63.100 -0.008 0.000 0.785 25 P CB 0.469 32.172 31.700 0.004 0.000 0.923 26 P HA 0.031 nan 4.420 nan 0.000 0.245 26 P C 0.477 177.786 177.300 0.016 0.000 1.203 26 P CA 0.667 63.770 63.100 0.005 0.000 0.792 26 P CB 0.423 32.128 31.700 0.007 0.000 0.997 27 V N -5.055 114.824 119.914 -0.058 0.000 3.199 27 V HA 0.441 4.561 4.120 0.000 0.000 0.331 27 V C -0.246 175.750 176.094 -0.162 0.000 1.446 27 V CA -0.469 61.755 62.300 -0.126 0.000 1.120 27 V CB -1.241 30.300 31.823 -0.470 0.000 1.051 27 V HN -0.123 nan 8.190 nan 0.000 0.495 28 N N 0.924 119.558 118.700 -0.110 0.000 2.738 28 N HA -0.141 4.599 4.740 0.000 0.000 0.249 28 N C 0.085 175.463 175.510 -0.220 0.000 1.047 28 N CA 1.145 54.108 53.050 -0.146 0.000 0.707 28 N CB -1.713 36.696 38.487 -0.129 0.000 0.937 28 N HN 1.283 nan 8.380 nan 0.000 0.545 29 V N -1.832 117.945 119.914 -0.228 0.000 3.096 29 V HA 0.296 4.416 4.120 0.000 0.000 0.306 29 V C 1.122 177.133 176.094 -0.138 0.000 1.088 29 V CA -0.412 61.744 62.300 -0.240 0.000 1.129 29 V CB 0.944 32.652 31.823 -0.192 0.000 1.014 29 V HN 0.202 nan 8.190 nan 0.000 0.486 30 I N 4.036 124.552 120.570 -0.090 0.000 2.291 30 I HA 0.561 4.731 4.170 0.000 0.000 0.292 30 I C 0.980 177.119 176.117 0.038 0.000 1.064 30 I CA 0.371 61.658 61.300 -0.022 0.000 1.269 30 I CB 0.317 38.331 38.000 0.025 0.000 1.418 30 I HN 0.945 nan 8.210 nan 0.000 0.485 31 G N 3.305 112.124 108.800 0.031 0.000 2.705 31 G HA2 0.539 4.499 3.960 0.000 0.000 0.299 31 G HA3 0.539 4.499 3.960 0.000 0.000 0.299 31 G C 0.832 175.771 174.900 0.064 0.000 1.315 31 G CA -0.089 45.047 45.100 0.058 0.000 1.045 31 G HN 0.614 nan 8.290 nan 0.000 0.517 32 A N -0.849 122.009 122.820 0.064 0.000 1.940 32 A HA -0.040 4.281 4.320 0.000 0.000 0.219 32 A C 2.422 180.029 177.584 0.037 0.000 1.176 32 A CA 2.680 54.744 52.037 0.045 0.000 0.631 32 A CB -1.059 17.965 19.000 0.040 0.000 0.814 32 A HN 0.574 nan 8.150 nan 0.000 0.446 33 T N -0.397 114.180 114.554 0.038 0.000 2.708 33 T HA -0.192 4.158 4.350 0.000 0.000 0.266 33 T C 1.949 176.676 174.700 0.045 0.000 1.037 33 T CA 1.703 63.828 62.100 0.042 0.000 1.146 33 T CB -0.293 68.599 68.868 0.040 0.000 0.865 33 T HN 0.526 nan 8.240 nan 0.000 0.435 34 M N 0.281 119.902 119.600 0.035 0.000 2.159 34 M HA -0.075 4.405 4.480 0.000 0.000 0.263 34 M C 2.172 178.498 176.300 0.043 0.000 1.063 34 M CA 1.652 56.970 55.300 0.030 0.000 1.110 34 M CB -0.273 32.330 32.600 0.005 0.000 1.374 34 M HN 0.257 nan 8.290 nan 0.000 0.411 35 M N -0.833 118.795 119.600 0.047 0.000 2.117 35 M HA -0.231 4.249 4.480 0.000 0.000 0.262 35 M C 2.293 178.613 176.300 0.033 0.000 1.065 35 M CA 1.823 57.151 55.300 0.046 0.000 1.114 35 M CB -0.542 32.077 32.600 0.032 0.000 1.361 35 M HN 0.293 nan 8.290 nan 0.000 0.408 36 R N 0.715 121.235 120.500 0.033 0.000 2.066 36 R HA -0.136 4.204 4.340 0.000 0.000 0.232 36 R C 1.860 178.192 176.300 0.053 0.000 1.131 36 R CA 1.664 57.787 56.100 0.037 0.000 0.955 36 R CB -0.076 30.248 30.300 0.040 0.000 0.851 36 R HN 0.406 nan 8.270 nan 0.000 0.432 37 E N 0.470 120.708 120.200 0.063 0.000 2.077 37 E HA -0.203 4.148 4.350 0.000 0.000 0.193 37 E C 2.122 178.697 176.600 -0.041 0.000 0.989 37 E CA 1.336 57.772 56.400 0.059 0.000 0.800 37 E CB -0.107 29.645 29.700 0.087 0.000 0.746 37 E HN 0.350 nan 8.360 nan 0.000 0.452 38 L N 0.639 121.858 121.223 -0.007 0.000 2.012 38 L HA -0.224 4.117 4.340 0.000 0.000 0.210 38 L C 2.633 179.515 176.870 0.019 0.000 1.073 38 L CA 1.319 56.172 54.840 0.021 0.000 0.748 38 L CB -0.331 41.784 42.059 0.093 0.000 0.891 38 L HN 0.076 nan 8.230 nan 0.000 0.431 39 R N -0.853 119.661 120.500 0.024 0.000 2.083 39 R HA -0.151 4.189 4.340 0.000 0.000 0.237 39 R C 2.268 178.584 176.300 0.025 0.000 1.137 39 R CA 1.986 58.099 56.100 0.022 0.000 0.951 39 R CB -0.703 29.608 30.300 0.018 0.000 0.851 39 R HN 0.365 nan 8.270 nan 0.000 0.434 40 T N 0.608 115.185 114.554 0.038 0.000 2.708 40 T HA -0.094 4.256 4.350 0.000 0.000 0.266 40 T C 2.007 176.735 174.700 0.047 0.000 1.037 40 T CA 1.366 63.506 62.100 0.067 0.000 1.146 40 T CB -0.170 68.783 68.868 0.141 0.000 0.865 40 T HN -0.004 nan 8.240 nan 0.000 0.435 41 V N 1.396 121.290 119.914 -0.033 0.000 2.358 41 V HA -0.066 4.055 4.120 0.000 0.000 0.246 41 V C 2.475 178.552 176.094 -0.028 0.000 1.047 41 V CA 1.406 63.652 62.300 -0.090 0.000 1.035 41 V CB -0.615 31.015 31.823 -0.322 0.000 0.658 41 V HN 0.418 nan 8.190 nan 0.000 0.452 42 L N -0.463 120.757 121.223 -0.004 0.000 2.109 42 L HA -0.125 4.215 4.340 0.000 0.000 0.207 42 L C 2.595 179.476 176.870 0.018 0.000 1.086 42 L CA 1.642 56.495 54.840 0.021 0.000 0.760 42 L CB -0.873 41.219 42.059 0.054 0.000 0.910 42 L HN 0.357 nan 8.230 nan 0.000 0.437 43 T N -1.157 113.409 114.554 0.020 0.000 2.777 43 T HA -0.159 4.191 4.350 0.000 0.000 0.266 43 T C 1.904 176.617 174.700 0.021 0.000 1.040 43 T CA 1.846 63.958 62.100 0.020 0.000 1.141 43 T CB -0.263 68.618 68.868 0.021 0.000 0.868 43 T HN 0.337 nan 8.240 nan 0.000 0.444 44 T N 2.719 117.290 114.554 0.028 0.000 2.652 44 T HA 0.003 4.353 4.350 0.000 0.000 0.267 44 T C 2.000 176.710 174.700 0.018 0.000 1.039 44 T CA 1.006 63.125 62.100 0.031 0.000 1.153 44 T CB -0.570 68.331 68.868 0.056 0.000 0.863 44 T HN 0.244 nan 8.240 nan 0.000 0.428 45 L N 0.872 122.100 121.223 0.008 0.000 2.131 45 L HA -0.081 4.259 4.340 0.000 0.000 0.210 45 L C 3.014 179.882 176.870 -0.004 0.000 1.092 45 L CA 0.960 55.797 54.840 -0.006 0.000 0.759 45 L CB -0.706 41.337 42.059 -0.027 0.000 0.903 45 L HN 0.255 nan 8.230 nan 0.000 0.435 46 A N -0.499 122.323 122.820 0.003 0.000 1.978 46 A HA -0.272 4.049 4.320 0.000 0.000 0.220 46 A C 1.828 179.415 177.584 0.005 0.000 1.170 46 A CA 2.201 54.242 52.037 0.006 0.000 0.636 46 A CB -0.410 18.598 19.000 0.013 0.000 0.810 46 A HN 0.381 nan 8.150 nan 0.000 0.448 47 D N -0.826 119.577 120.400 0.006 0.000 2.363 47 D HA 0.073 4.713 4.640 0.000 0.000 0.214 47 D C -0.416 175.886 176.300 0.003 0.000 1.093 47 D CA -0.180 53.823 54.000 0.005 0.000 0.837 47 D CB 0.055 40.859 40.800 0.007 0.000 0.948 47 D HN 0.218 nan 8.370 nan 0.000 0.507 48 D N -0.218 120.182 120.400 0.000 0.000 2.380 48 D HA 0.006 4.647 4.640 0.000 0.000 0.230 48 D C 1.261 177.558 176.300 -0.006 0.000 1.154 48 D CA -0.014 53.984 54.000 -0.003 0.000 0.859 48 D CB 1.021 41.818 40.800 -0.006 0.000 1.045 48 D HN 0.029 nan 8.370 nan 0.000 0.495 49 S N 1.716 117.414 115.700 -0.003 0.000 2.442 49 S HA -0.198 4.273 4.470 0.000 0.000 0.236 49 S C 1.778 176.374 174.600 -0.006 0.000 1.007 49 S CA 1.073 59.271 58.200 -0.003 0.000 0.965 49 S CB -0.286 62.913 63.200 -0.001 0.000 0.773 49 S HN 0.399 nan 8.310 nan 0.000 0.504 50 S N 0.267 115.962 115.700 -0.009 0.000 2.522 50 S HA 0.194 4.664 4.470 0.000 0.000 0.227 50 S C 0.416 175.002 174.600 -0.024 0.000 0.986 50 S CA -0.183 58.010 58.200 -0.013 0.000 0.929 50 S CB -0.367 62.825 63.200 -0.013 0.000 0.769 50 S HN 0.312 nan 8.310 nan 0.000 0.529 51 V N 1.963 121.861 119.914 -0.026 0.000 2.409 51 V HA 0.491 4.612 4.120 0.000 0.000 0.291 51 V C 0.598 176.674 176.094 -0.029 0.000 1.020 51 V CA -0.753 61.523 62.300 -0.039 0.000 0.848 51 V CB 1.521 33.316 31.823 -0.048 0.000 0.990 51 V HN 0.308 nan 8.190 nan 0.000 0.430 52 R N 2.676 123.159 120.500 -0.028 0.000 2.394 52 R HA 0.425 4.765 4.340 0.000 0.000 0.220 52 R C -0.540 175.751 176.300 -0.015 0.000 0.887 52 R CA 0.221 56.312 56.100 -0.014 0.000 1.034 52 R CB 1.369 31.668 30.300 -0.003 0.000 1.179 52 R HN 0.517 nan 8.270 nan 0.000 0.561 53 V N 1.672 121.568 119.914 -0.030 0.000 2.808 53 V HA 0.433 4.554 4.120 0.000 0.000 0.308 53 V C -0.839 175.211 176.094 -0.074 0.000 1.099 53 V CA -0.772 61.511 62.300 -0.028 0.000 0.920 53 V CB 2.802 34.624 31.823 -0.002 0.000 1.014 53 V HN 0.043 nan 8.190 nan 0.000 0.425 54 I N 3.826 124.337 120.570 -0.100 0.000 2.418 54 I HA 0.547 4.718 4.170 0.000 0.000 0.287 54 I C -0.849 175.118 176.117 -0.249 0.000 1.008 54 I CA -0.877 60.286 61.300 -0.229 0.000 1.104 54 I CB 2.128 39.928 38.000 -0.333 0.000 1.264 54 I HN 0.268 nan 8.210 nan 0.000 0.438 55 V N 6.659 126.429 119.914 -0.240 0.000 2.384 55 V HA 0.397 4.518 4.120 0.000 0.000 0.287 55 V C -0.476 175.531 176.094 -0.145 0.000 1.020 55 V CA -0.528 61.719 62.300 -0.088 0.000 0.850 55 V CB 1.256 33.091 31.823 0.020 0.000 0.987 55 V HN 0.359 nan 8.190 nan 0.000 0.436 56 F N 3.486 123.549 119.950 0.188 0.000 2.408 56 F HA 0.679 5.206 4.527 0.000 0.000 0.344 56 F C 0.791 176.773 175.800 0.303 0.000 1.112 56 F CA -0.021 58.131 58.000 0.254 0.000 1.096 56 F CB 1.789 41.060 39.000 0.452 0.000 1.129 56 F HN 0.594 nan 8.300 nan 0.000 0.486 57 S N 0.803 116.729 115.700 0.377 0.000 2.685 57 S HA 0.739 5.209 4.470 0.000 0.000 0.282 57 S C -0.997 173.672 174.600 0.114 0.000 1.159 57 S CA -0.959 57.440 58.200 0.332 0.000 0.833 57 S CB 1.709 65.030 63.200 0.203 0.000 1.151 57 S HN 0.497 nan 8.310 nan 0.000 0.485 58 S N -0.598 115.159 115.700 0.095 0.000 2.482 58 S HA 0.665 5.136 4.470 0.000 0.000 0.303 58 S C 0.778 175.375 174.600 -0.005 0.000 1.091 58 S CA -0.227 57.940 58.200 -0.054 0.000 1.057 58 S CB 1.154 64.320 63.200 -0.056 0.000 1.031 58 S HN 1.280 nan 8.310 nan 0.000 0.485 59 A N 2.905 125.707 122.820 -0.029 0.000 2.167 59 A HA 0.127 4.448 4.320 0.000 0.000 0.214 59 A C 0.803 178.384 177.584 -0.005 0.000 1.151 59 A CA 0.409 52.441 52.037 -0.009 0.000 0.735 59 A CB -0.249 18.745 19.000 -0.010 0.000 0.802 59 A HN 0.817 nan 8.150 nan 0.000 0.467 60 D N 0.267 120.663 120.400 -0.007 0.000 2.277 60 D HA 0.192 4.832 4.640 0.000 0.000 0.249 60 D C -1.811 174.477 176.300 -0.020 0.000 1.134 60 D CA -1.522 52.484 54.000 0.010 0.000 0.863 60 D CB 1.480 42.316 40.800 0.061 0.000 1.143 60 D HN 0.078 nan 8.370 nan 0.000 0.458 61 P HA 0.058 nan 4.420 nan 0.000 0.245 61 P C 0.315 177.517 177.300 -0.164 0.000 1.212 61 P CA 0.617 63.672 63.100 -0.074 0.000 0.774 61 P CB 0.625 32.291 31.700 -0.057 0.000 0.999 62 E N -1.547 118.471 120.200 -0.304 0.000 2.391 62 E HA 0.157 4.507 4.350 0.000 0.000 0.206 62 E C -0.259 175.873 176.600 -0.780 0.000 0.851 62 E CA 0.214 56.218 56.400 -0.660 0.000 1.059 62 E CB 0.271 29.306 29.700 -1.109 0.000 1.065 62 E HN 0.152 nan 8.360 nan 0.000 0.512 63 F N -0.200 119.754 119.950 0.005 0.000 2.507 63 F HA 0.260 4.788 4.527 0.000 0.000 0.325 63 F C 0.348 176.160 175.800 0.021 0.000 1.116 63 F CA -1.246 56.757 58.000 0.006 0.000 0.930 63 F CB 1.006 39.982 39.000 -0.040 0.000 1.146 63 F HN -0.138 nan 8.300 nan 0.000 0.447 64 F N 2.596 122.581 119.950 0.057 0.000 2.037 64 F HA 0.317 4.845 4.527 0.001 0.000 0.291 64 F C -0.056 175.687 175.800 -0.094 0.000 1.137 64 F CA 1.418 59.396 58.000 -0.038 0.000 1.178 64 F CB 0.185 39.141 39.000 -0.074 0.000 0.995 64 F HN 0.179 nan 8.300 nan 0.000 0.472 65 L N -0.313 120.910 121.223 -0.001 0.000 2.482 65 L HA 0.387 4.727 4.340 0.000 0.000 0.269 65 L C 0.695 177.525 176.870 -0.066 0.000 0.967 65 L CA -0.338 54.399 54.840 -0.171 0.000 0.851 65 L CB 1.762 43.645 42.059 -0.293 0.000 1.242 65 L HN 0.149 nan 8.230 nan 0.000 0.404 66 A N 2.593 125.282 122.820 -0.217 0.000 1.877 66 A HA 0.010 4.330 4.320 0.000 0.000 0.216 66 A C 0.417 177.847 177.584 -0.257 0.000 1.186 66 A CA 2.219 54.036 52.037 -0.367 0.000 0.620 66 A CB -0.500 18.023 19.000 -0.795 0.000 0.822 66 A HN 1.003 nan 8.150 nan 0.000 0.443 67 H N -6.996 112.042 119.070 -0.054 0.000 2.891 67 H HA 0.275 4.832 4.556 0.000 0.000 0.239 67 H C -0.995 174.309 175.328 -0.039 0.000 1.381 67 H CA -0.742 55.286 56.048 -0.033 0.000 1.163 67 H CB -0.499 29.243 29.762 -0.033 0.000 1.776 67 H HN 0.122 nan 8.280 nan 0.000 0.408 68 V N 1.367 121.387 119.914 0.176 0.000 2.655 68 V HA 0.058 4.178 4.120 0.000 0.000 0.300 68 V C 0.630 176.850 176.094 0.210 0.000 1.044 68 V CA 0.558 62.928 62.300 0.116 0.000 1.095 68 V CB 0.605 32.416 31.823 -0.019 0.000 0.952 68 V HN 0.849 nan 8.190 nan 0.000 0.485 69 D N 4.135 124.609 120.400 0.123 0.000 2.570 69 D HA -0.061 4.579 4.640 0.000 0.000 0.243 69 D C 0.957 177.338 176.300 0.134 0.000 1.171 69 D CA 0.581 54.651 54.000 0.117 0.000 0.879 69 D CB 0.635 41.483 40.800 0.079 0.000 1.143 69 D HN 0.498 nan 8.370 nan 0.000 0.511 70 M N 3.098 122.782 119.600 0.141 0.000 2.476 70 M HA -0.051 4.429 4.480 0.000 0.000 0.262 70 M C 1.490 177.846 176.300 0.094 0.000 1.079 70 M CA 0.883 56.239 55.300 0.093 0.000 1.104 70 M CB 0.160 32.794 32.600 0.056 0.000 1.409 70 M HN 0.251 nan 8.290 nan 0.000 0.467 71 R N -0.175 120.380 120.500 0.091 0.000 2.388 71 R HA 0.215 4.556 4.340 0.000 0.000 0.247 71 R C 1.685 178.043 176.300 0.097 0.000 0.931 71 R CA -0.001 56.149 56.100 0.084 0.000 1.082 71 R CB -0.100 30.237 30.300 0.063 0.000 1.135 71 R HN 0.390 nan 8.270 nan 0.000 0.525 72 I N 0.439 121.082 120.570 0.121 0.000 2.454 72 I HA -0.139 4.031 4.170 0.000 0.000 0.254 72 I C 1.824 178.027 176.117 0.144 0.000 1.156 72 I CA 1.209 62.592 61.300 0.138 0.000 1.433 72 I CB 0.047 38.162 38.000 0.192 0.000 1.082 72 I HN 0.231 nan 8.210 nan 0.000 0.432 73 G N -0.350 108.547 108.800 0.160 0.000 2.744 73 G HA2 -0.129 3.831 3.960 0.000 0.000 0.211 73 G HA3 -0.129 3.831 3.960 0.000 0.000 0.211 73 G C 1.317 176.286 174.900 0.115 0.000 1.143 73 G CA 0.064 45.261 45.100 0.162 0.000 0.788 73 G HN 0.447 nan 8.290 nan 0.000 0.534 74 E N -0.040 120.216 120.200 0.094 0.000 2.274 74 E HA 0.001 4.352 4.350 0.000 0.000 0.194 74 E C 0.505 177.141 176.600 0.059 0.000 0.996 74 E CA 0.559 57.000 56.400 0.068 0.000 0.840 74 E CB 0.182 29.916 29.700 0.057 0.000 0.772 74 E HN 0.067 nan 8.360 nan 0.000 0.491 75 K N 0.670 121.108 120.400 0.064 0.000 2.682 75 K HA 0.222 4.542 4.320 0.000 0.000 0.189 75 K C 0.357 176.990 176.600 0.055 0.000 1.062 75 K CA -0.193 56.125 56.287 0.052 0.000 0.997 75 K CB 0.752 33.280 32.500 0.046 0.000 1.405 75 K HN 0.032 nan 8.250 nan 0.000 0.588 76 M N 0.343 119.977 119.600 0.057 0.000 2.279 76 M HA -0.121 4.359 4.480 0.000 0.000 0.264 76 M C 0.657 176.981 176.300 0.040 0.000 1.062 76 M CA 1.442 56.777 55.300 0.059 0.000 1.099 76 M CB -0.264 32.374 32.600 0.063 0.000 1.394 76 M HN 0.289 nan 8.290 nan 0.000 0.426 77 D N 0.360 120.779 120.400 0.032 0.000 2.117 77 D HA -0.068 4.572 4.640 0.000 0.000 0.198 77 D C 1.942 178.252 176.300 0.016 0.000 0.982 77 D CA 1.530 55.544 54.000 0.022 0.000 0.828 77 D CB -0.070 40.742 40.800 0.020 0.000 0.967 77 D HN 0.316 nan 8.370 nan 0.000 0.464 78 A N 0.984 123.815 122.820 0.019 0.000 1.933 78 A HA -0.134 4.187 4.320 0.000 0.000 0.218 78 A C 2.178 179.762 177.584 0.000 0.000 1.175 78 A CA 0.880 52.925 52.037 0.013 0.000 0.628 78 A CB -0.605 18.407 19.000 0.021 0.000 0.814 78 A HN 0.204 nan 8.150 nan 0.000 0.444 79 L N -0.266 120.959 121.223 0.003 0.000 2.093 79 L HA -0.134 4.206 4.340 0.000 0.000 0.208 79 L C 2.422 179.263 176.870 -0.049 0.000 1.085 79 L CA 2.067 56.889 54.840 -0.030 0.000 0.755 79 L CB -0.641 41.416 42.059 -0.002 0.000 0.904 79 L HN 0.486 nan 8.230 nan 0.000 0.435 80 Q N -0.868 118.924 119.800 -0.015 0.000 2.124 80 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 80 Q C 2.086 178.074 176.000 -0.020 0.000 0.977 80 Q CA 1.656 57.452 55.803 -0.012 0.000 0.850 80 Q CB -0.082 28.661 28.738 0.009 0.000 0.901 80 Q HN 0.481 nan 8.270 nan 0.000 0.429 81 E N 0.918 121.109 120.200 -0.016 0.000 2.072 81 E HA -0.138 4.212 4.350 0.000 0.000 0.191 81 E C 1.731 178.314 176.600 -0.028 0.000 0.985 81 E CA 0.960 57.351 56.400 -0.015 0.000 0.801 81 E CB -0.174 29.522 29.700 -0.006 0.000 0.750 81 E HN 0.283 nan 8.360 nan 0.000 0.452 82 L N -0.166 121.032 121.223 -0.043 0.000 2.046 82 L HA -0.151 4.190 4.340 0.000 0.000 0.208 82 L C 2.479 179.298 176.870 -0.085 0.000 1.077 82 L CA 1.198 56.001 54.840 -0.063 0.000 0.747 82 L CB -0.540 41.468 42.059 -0.084 0.000 0.896 82 L HN 0.214 nan 8.230 nan 0.000 0.432 83 A N -0.066 122.695 122.820 -0.098 0.000 1.902 83 A HA -0.153 4.167 4.320 0.000 0.000 0.217 83 A C 2.498 180.049 177.584 -0.056 0.000 1.181 83 A CA 1.618 53.596 52.037 -0.098 0.000 0.623 83 A CB -0.709 18.237 19.000 -0.090 0.000 0.818 83 A HN 0.393 nan 8.150 nan 0.000 0.443 84 A N 0.075 122.873 122.820 -0.037 0.000 2.070 84 A HA -0.017 4.304 4.320 0.000 0.000 0.220 84 A C 2.173 179.743 177.584 -0.023 0.000 1.159 84 A CA 2.006 54.030 52.037 -0.022 0.000 0.656 84 A CB -0.596 18.396 19.000 -0.014 0.000 0.800 84 A HN 0.982 nan 8.150 nan 0.000 0.453 85 S N -1.225 114.457 115.700 -0.029 0.000 2.554 85 S HA 0.615 5.085 4.470 0.000 0.000 0.226 85 S C 0.771 175.352 174.600 -0.032 0.000 0.980 85 S CA 0.190 58.375 58.200 -0.025 0.000 0.939 85 S CB -0.361 62.828 63.200 -0.019 0.000 0.832 85 S HN 0.756 nan 8.310 nan 0.000 0.486 86 A N 2.913 125.707 122.820 -0.043 0.000 2.406 86 A HA 0.571 4.891 4.320 0.000 0.000 0.243 86 A C -2.150 175.412 177.584 -0.037 0.000 1.082 86 A CA -1.074 50.934 52.037 -0.047 0.000 0.786 86 A CB -0.716 18.244 19.000 -0.066 0.000 1.029 86 A HN 0.331 nan 8.150 nan 0.000 0.495 87 P HA 0.313 nan 4.420 nan 0.000 0.270 87 P C -0.123 177.157 177.300 -0.032 0.000 1.223 87 P CA 0.215 63.292 63.100 -0.039 0.000 0.785 87 P CB 0.358 32.028 31.700 -0.050 0.000 0.923 88 A N 2.102 124.904 122.820 -0.030 0.000 2.565 88 A HA 0.037 4.357 4.320 0.000 0.000 0.237 88 A C 0.788 178.361 177.584 -0.018 0.000 1.053 88 A CA 0.489 52.513 52.037 -0.021 0.000 0.755 88 A CB -0.842 18.146 19.000 -0.021 0.000 0.980 88 A HN 0.772 nan 8.150 nan 0.000 0.506 89 D N -0.660 119.734 120.400 -0.010 0.000 3.076 89 D HA -0.147 4.493 4.640 0.000 0.000 0.218 89 D C -0.379 175.918 176.300 -0.005 0.000 1.156 89 D CA 1.500 55.498 54.000 -0.003 0.000 0.921 89 D CB -1.757 39.042 40.800 -0.001 0.000 1.113 89 D HN 0.390 nan 8.370 nan 0.000 0.418 90 V N 1.465 121.371 119.914 -0.014 0.000 2.487 90 V HA 0.285 4.406 4.120 0.000 0.000 0.298 90 V C 0.588 176.659 176.094 -0.037 0.000 1.028 90 V CA -1.069 61.218 62.300 -0.021 0.000 0.860 90 V CB 2.043 33.856 31.823 -0.016 0.000 0.991 90 V HN 0.235 nan 8.190 nan 0.000 0.427 91 N N 3.925 122.595 118.700 -0.051 0.000 2.347 91 N HA 0.125 4.866 4.740 0.000 0.000 0.253 91 N C 0.911 176.332 175.510 -0.148 0.000 1.274 91 N CA -0.109 52.895 53.050 -0.078 0.000 0.941 91 N CB 1.038 39.490 38.487 -0.059 0.000 1.200 91 N HN 0.237 nan 8.380 nan 0.000 0.514 92 V N -0.140 119.619 119.914 -0.259 0.000 2.490 92 V HA -0.137 3.983 4.120 0.000 0.000 0.250 92 V C 1.202 177.024 176.094 -0.453 0.000 1.061 92 V CA 1.652 63.718 62.300 -0.390 0.000 1.064 92 V CB -0.962 30.546 31.823 -0.526 0.000 0.670 92 V HN 0.593 nan 8.190 nan 0.000 0.461 93 F N 0.165 120.011 119.950 -0.173 0.000 2.219 93 F HA 0.005 4.532 4.527 0.000 0.000 0.294 93 F C 2.533 178.243 175.800 -0.150 0.000 1.086 93 F CA 1.336 59.222 58.000 -0.189 0.000 1.330 93 F CB -0.835 37.960 39.000 -0.342 0.000 1.047 93 F HN 0.134 nan 8.300 nan 0.000 0.495 94 Q N 0.217 120.006 119.800 -0.019 0.000 2.226 94 Q HA -0.126 4.215 4.340 0.000 0.000 0.204 94 Q C 2.398 178.408 176.000 0.017 0.000 0.975 94 Q CA 1.179 56.967 55.803 -0.027 0.000 0.866 94 Q CB -0.429 28.267 28.738 -0.069 0.000 0.915 94 Q HN 0.423 nan 8.270 nan 0.000 0.440 95 A N 0.308 123.118 122.820 -0.017 0.000 2.019 95 A HA -0.134 4.186 4.320 0.000 0.000 0.219 95 A C 2.245 179.835 177.584 0.011 0.000 1.164 95 A CA 1.116 53.148 52.037 -0.008 0.000 0.644 95 A CB -0.492 18.480 19.000 -0.047 0.000 0.805 95 A HN 0.206 nan 8.150 nan 0.000 0.449 96 V N -0.141 119.786 119.914 0.023 0.000 2.237 96 V HA -0.186 3.934 4.120 0.000 0.000 0.245 96 V C 2.860 178.933 176.094 -0.036 0.000 1.046 96 V CA 2.096 64.407 62.300 0.018 0.000 1.007 96 V CB -1.575 30.303 31.823 0.093 0.000 0.638 96 V HN 0.563 nan 8.190 nan 0.000 0.445 97 G N -0.578 108.244 108.800 0.038 0.000 2.432 97 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 97 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 97 G C 1.479 176.389 174.900 0.017 0.000 1.135 97 G CA 0.632 45.752 45.100 0.032 0.000 0.767 97 G HN 0.487 nan 8.290 nan 0.000 0.550 98 E N -0.060 120.207 120.200 0.110 0.000 2.152 98 E HA -0.035 4.315 4.350 0.000 0.000 0.192 98 E C 2.461 179.168 176.600 0.178 0.000 0.983 98 E CA 0.330 56.835 56.400 0.176 0.000 0.818 98 E CB -0.327 29.486 29.700 0.189 0.000 0.758 98 E HN 0.404 nan 8.360 nan 0.000 0.467 99 L N 1.012 122.273 121.223 0.063 0.000 2.017 99 L HA -0.118 4.222 4.340 0.000 0.000 0.208 99 L C 2.209 179.078 176.870 -0.001 0.000 1.073 99 L CA 1.347 56.212 54.840 0.040 0.000 0.745 99 L CB -0.431 41.630 42.059 0.003 0.000 0.894 99 L HN 0.024 nan 8.230 nan 0.000 0.432 100 I N -0.777 119.728 120.570 -0.109 0.000 2.163 100 I HA -0.320 3.850 4.170 0.000 0.000 0.243 100 I C 2.603 178.626 176.117 -0.156 0.000 1.085 100 I CA 1.300 62.494 61.300 -0.176 0.000 1.347 100 I CB -0.441 37.298 38.000 -0.434 0.000 1.044 100 I HN 0.228 nan 8.210 nan 0.000 0.408 101 R N -0.084 120.285 120.500 -0.218 0.000 2.159 101 R HA -0.173 4.168 4.340 0.000 0.000 0.237 101 R C 1.528 177.591 176.300 -0.395 0.000 1.131 101 R CA 1.400 57.291 56.100 -0.349 0.000 0.982 101 R CB -0.430 29.583 30.300 -0.478 0.000 0.868 101 R HN 0.545 nan 8.270 nan 0.000 0.453 102 H N -1.096 117.943 119.070 -0.051 0.000 2.586 102 H HA 0.097 4.653 4.556 0.000 0.000 0.273 102 H C 0.112 175.427 175.328 -0.021 0.000 0.997 102 H CA -0.402 55.628 56.048 -0.030 0.000 1.177 102 H CB 0.341 30.091 29.762 -0.020 0.000 1.471 102 H HN -0.045 nan 8.280 nan 0.000 0.538 103 Q N 2.469 122.298 119.800 0.048 0.000 2.315 103 Q HA -0.007 4.334 4.340 0.000 0.000 0.289 103 Q C -1.475 174.540 176.000 0.026 0.000 1.044 103 Q CA -1.194 54.631 55.803 0.037 0.000 0.920 103 Q CB 0.935 29.692 28.738 0.031 0.000 1.214 103 Q HN 0.150 nan 8.270 nan 0.000 0.392 104 P HA -0.094 nan 4.420 nan 0.000 0.218 104 P C -0.479 176.825 177.300 0.008 0.000 1.152 104 P CA 0.799 63.909 63.100 0.017 0.000 0.826 104 P CB 0.307 32.016 31.700 0.014 0.000 0.790 105 Q N -0.031 119.772 119.800 0.004 0.000 2.474 105 Q HA 0.152 4.492 4.340 0.000 0.000 0.256 105 Q C -0.137 175.865 176.000 0.004 0.000 1.048 105 Q CA 0.007 55.809 55.803 -0.002 0.000 0.922 105 Q CB -0.010 28.718 28.738 -0.017 0.000 1.288 105 Q HN -0.126 nan 8.270 nan 0.000 0.484 106 V N 2.203 122.122 119.914 0.008 0.000 2.540 106 V HA 0.104 4.224 4.120 0.000 0.000 0.297 106 V C 0.247 176.358 176.094 0.028 0.000 1.024 106 V CA 0.119 62.431 62.300 0.019 0.000 1.105 106 V CB -0.037 31.805 31.823 0.031 0.000 0.938 106 V HN 0.892 nan 8.190 nan 0.000 0.482 107 T N 4.233 118.816 114.554 0.048 0.000 2.771 107 T HA 0.783 5.133 4.350 0.000 0.000 0.281 107 T C -0.669 174.112 174.700 0.134 0.000 0.982 107 T CA -0.567 61.600 62.100 0.112 0.000 0.978 107 T CB 1.124 70.103 68.868 0.184 0.000 0.930 107 T HN 0.362 nan 8.240 nan 0.000 0.447 108 I N 2.727 123.411 120.570 0.190 0.000 2.498 108 I HA 0.437 4.607 4.170 0.000 0.000 0.290 108 I C -0.652 175.653 176.117 0.313 0.000 1.032 108 I CA -1.412 60.010 61.300 0.203 0.000 1.073 108 I CB 2.370 40.509 38.000 0.231 0.000 1.251 108 I HN 0.385 nan 8.210 nan 0.000 0.426 109 V N 5.953 125.996 119.914 0.214 0.000 2.394 109 V HA 0.282 4.402 4.120 0.000 0.000 0.282 109 V C 0.060 176.232 176.094 0.131 0.000 1.031 109 V CA -0.645 61.786 62.300 0.219 0.000 0.881 109 V CB 1.727 33.559 31.823 0.014 0.000 0.982 109 V HN 0.621 nan 8.190 nan 0.000 0.451 110 K N 4.938 125.451 120.400 0.190 0.000 2.292 110 K HA 0.494 4.815 4.320 0.000 0.000 0.270 110 K C -1.150 175.471 176.600 0.035 0.000 1.062 110 K CA -0.632 55.742 56.287 0.145 0.000 0.916 110 K CB 0.873 33.486 32.500 0.189 0.000 1.166 110 K HN 0.519 nan 8.250 nan 0.000 0.458 111 L N 4.952 126.111 121.223 -0.105 0.000 2.264 111 L HA 0.415 4.755 4.340 0.000 0.000 0.287 111 L C 0.263 177.082 176.870 -0.085 0.000 1.039 111 L CA 0.401 55.097 54.840 -0.241 0.000 0.829 111 L CB 1.143 42.960 42.059 -0.403 0.000 1.211 111 L HN 0.794 nan 8.230 nan 0.000 0.427 112 A N 3.464 126.282 122.820 -0.003 0.000 2.014 112 A HA 0.618 4.938 4.320 0.000 0.000 0.210 112 A C 1.009 178.579 177.584 -0.023 0.000 1.188 112 A CA 0.777 52.814 52.037 -0.000 0.000 0.731 112 A CB -0.319 18.698 19.000 0.029 0.000 0.858 112 A HN 0.730 nan 8.150 nan 0.000 0.464 113 G N -0.498 108.300 108.800 -0.003 0.000 3.135 113 G HA2 0.504 4.464 3.960 0.000 0.000 0.159 113 G HA3 0.504 4.464 3.960 0.000 0.000 0.159 113 G C -0.763 174.133 174.900 -0.006 0.000 1.244 113 G CA -0.698 44.383 45.100 -0.033 0.000 0.965 113 G HN 0.206 nan 8.290 nan 0.000 0.599 114 K N 0.064 120.485 120.400 0.034 0.000 2.172 114 K HA 0.624 4.944 4.320 0.000 0.000 0.276 114 K C -0.660 176.053 176.600 0.187 0.000 1.013 114 K CA -0.193 56.161 56.287 0.110 0.000 0.913 114 K CB 1.822 34.442 32.500 0.199 0.000 1.055 114 K HN 0.512 nan 8.250 nan 0.000 0.461 115 A N 3.819 126.698 122.820 0.098 0.000 2.353 115 A HA 0.532 4.853 4.320 0.000 0.000 0.299 115 A C -0.845 176.790 177.584 0.085 0.000 1.089 115 A CA -0.858 51.246 52.037 0.111 0.000 0.736 115 A CB 0.906 19.933 19.000 0.045 0.000 1.195 115 A HN 0.760 nan 8.150 nan 0.000 0.447 116 R N 1.247 121.823 120.500 0.128 0.000 2.854 116 R HA 0.762 5.103 4.340 0.000 0.000 0.271 116 R C 0.893 177.292 176.300 0.166 0.000 0.994 116 R CA -0.091 56.102 56.100 0.154 0.000 0.945 116 R CB 1.822 32.229 30.300 0.178 0.000 1.194 116 R HN 1.675 nan 8.270 nan 0.000 0.476 117 G N 0.807 109.703 108.800 0.160 0.000 2.622 117 G HA2 -0.413 3.548 3.960 0.000 0.000 0.307 117 G HA3 -0.413 3.548 3.960 0.000 0.000 0.307 117 G C 0.967 175.939 174.900 0.119 0.000 1.226 117 G CA 0.344 45.518 45.100 0.123 0.000 0.997 117 G HN 0.795 nan 8.290 nan 0.000 0.551 118 G N 0.478 109.329 108.800 0.085 0.000 2.462 118 G HA2 0.180 4.141 3.960 0.000 0.000 0.220 118 G HA3 0.180 4.141 3.960 0.000 0.000 0.220 118 G C 1.825 176.822 174.900 0.161 0.000 1.121 118 G CA 2.021 47.180 45.100 0.099 0.000 0.758 118 G HN 1.750 nan 8.290 nan 0.000 0.559 119 G N 0.965 109.843 108.800 0.131 0.000 2.402 119 G HA2 0.076 4.037 3.960 0.000 0.000 0.216 119 G HA3 0.076 4.037 3.960 0.000 0.000 0.216 119 G C 2.010 177.016 174.900 0.176 0.000 1.162 119 G CA 1.374 46.553 45.100 0.131 0.000 0.777 119 G HN 0.599 nan 8.290 nan 0.000 0.539 120 A N 0.828 123.734 122.820 0.144 0.000 1.969 120 A HA 0.047 4.368 4.320 0.000 0.000 0.218 120 A C 2.133 179.850 177.584 0.223 0.000 1.169 120 A CA 1.786 53.886 52.037 0.106 0.000 0.635 120 A CB -0.307 18.791 19.000 0.164 0.000 0.810 120 A HN 0.460 nan 8.150 nan 0.000 0.445 121 E N -1.172 119.192 120.200 0.273 0.000 2.051 121 E HA -0.191 4.159 4.350 0.000 0.000 0.192 121 E C 1.766 178.560 176.600 0.324 0.000 0.991 121 E CA 1.322 57.932 56.400 0.349 0.000 0.799 121 E CB -0.311 29.540 29.700 0.252 0.000 0.748 121 E HN 0.733 nan 8.360 nan 0.000 0.449 122 F N 1.235 121.241 119.950 0.093 0.000 2.095 122 F HA -0.264 4.263 4.527 0.001 0.000 0.298 122 F C 2.214 177.967 175.800 -0.078 0.000 1.104 122 F CA 1.078 59.076 58.000 -0.003 0.000 1.232 122 F CB -0.020 38.992 39.000 0.021 0.000 0.987 122 F HN -0.183 nan 8.300 nan 0.000 0.475 123 V N 0.440 120.516 119.914 0.269 0.000 2.287 123 V HA -0.348 3.773 4.120 0.000 0.000 0.248 123 V C 2.627 178.666 176.094 -0.091 0.000 1.053 123 V CA 1.918 64.209 62.300 -0.015 0.000 1.027 123 V CB -1.424 30.243 31.823 -0.260 0.000 0.646 123 V HN 0.493 nan 8.190 nan 0.000 0.447 124 A N -0.443 122.367 122.820 -0.017 0.000 2.066 124 A HA 0.080 4.400 4.320 0.000 0.000 0.218 124 A C 2.301 179.747 177.584 -0.230 0.000 1.157 124 A CA 1.555 53.596 52.037 0.008 0.000 0.670 124 A CB -0.489 18.708 19.000 0.329 0.000 0.804 124 A HN 0.561 nan 8.150 nan 0.000 0.453 125 A N -0.213 122.384 122.820 -0.371 0.000 2.067 125 A HA 0.505 4.826 4.320 0.000 0.000 0.217 125 A C 1.516 178.859 177.584 -0.400 0.000 1.156 125 A CA 0.851 52.513 52.037 -0.624 0.000 0.683 125 A CB -0.763 17.886 19.000 -0.584 0.000 0.808 125 A HN 0.921 nan 8.150 nan 0.000 0.455 126 A N 0.125 122.775 122.820 -0.283 0.000 2.406 126 A HA 0.325 4.646 4.320 0.000 0.000 0.243 126 A C 0.746 178.241 177.584 -0.149 0.000 1.082 126 A CA 0.155 52.089 52.037 -0.172 0.000 0.786 126 A CB 0.172 19.132 19.000 -0.066 0.000 1.029 126 A HN 0.320 nan 8.150 nan 0.000 0.495 127 D N 0.097 120.442 120.400 -0.092 0.000 2.123 127 D HA -0.089 4.551 4.640 0.000 0.000 0.196 127 D C 0.798 177.035 176.300 -0.106 0.000 0.992 127 D CA 2.159 56.108 54.000 -0.085 0.000 0.833 127 D CB -0.169 40.608 40.800 -0.038 0.000 0.954 127 D HN 0.710 nan 8.370 nan 0.000 0.455 128 M N -1.757 117.768 119.600 -0.124 0.000 2.520 128 M HA 0.705 5.186 4.480 0.000 0.000 0.283 128 M C -1.808 174.267 176.300 -0.376 0.000 1.237 128 M CA -1.125 54.007 55.300 -0.280 0.000 0.885 128 M CB 3.127 35.554 32.600 -0.288 0.000 1.727 128 M HN -0.210 nan 8.290 nan 0.000 0.468 129 A N 2.287 124.749 122.820 -0.597 0.000 2.381 129 A HA 0.877 5.198 4.320 0.000 0.000 0.299 129 A C -1.995 175.181 177.584 -0.679 0.000 1.049 129 A CA -0.461 51.289 52.037 -0.478 0.000 0.715 129 A CB 1.062 19.872 19.000 -0.316 0.000 1.222 129 A HN 0.712 nan 8.150 nan 0.000 0.428 130 F N 1.253 121.164 119.950 -0.064 0.000 2.507 130 F HA 0.755 5.282 4.527 0.000 0.000 0.325 130 F C 0.534 176.262 175.800 -0.121 0.000 1.116 130 F CA -0.442 57.501 58.000 -0.094 0.000 0.930 130 F CB 2.422 41.387 39.000 -0.058 0.000 1.146 130 F HN 0.768 nan 8.300 nan 0.000 0.447 131 A N 1.483 124.315 122.820 0.020 0.000 2.401 131 A HA 0.877 5.198 4.320 0.000 0.000 0.310 131 A C -0.965 176.592 177.584 -0.045 0.000 1.075 131 A CA -0.881 51.123 52.037 -0.055 0.000 0.746 131 A CB 1.111 20.038 19.000 -0.121 0.000 1.277 131 A HN 0.961 nan 8.150 nan 0.000 0.425 132 A N 0.932 123.725 122.820 -0.046 0.000 2.404 132 A HA 0.534 4.855 4.320 0.000 0.000 0.273 132 A C 1.317 178.874 177.584 -0.045 0.000 1.144 132 A CA 0.290 52.303 52.037 -0.041 0.000 0.806 132 A CB -0.136 18.846 19.000 -0.031 0.000 1.080 132 A HN 2.042 nan 8.150 nan 0.000 0.509 133 A N 2.659 125.453 122.820 -0.042 0.000 1.908 133 A HA -0.125 4.195 4.320 0.000 0.000 0.218 133 A C 1.673 179.237 177.584 -0.033 0.000 1.181 133 A CA 2.063 54.078 52.037 -0.037 0.000 0.627 133 A CB -0.367 18.613 19.000 -0.032 0.000 0.818 133 A HN 0.822 nan 8.150 nan 0.000 0.445 134 E N -0.917 119.264 120.200 -0.031 0.000 2.299 134 E HA -0.029 4.321 4.350 0.000 0.000 0.193 134 E C 1.870 178.450 176.600 -0.034 0.000 0.998 134 E CA 1.480 57.862 56.400 -0.029 0.000 0.851 134 E CB -0.045 29.640 29.700 -0.026 0.000 0.795 134 E HN 0.814 nan 8.360 nan 0.000 0.492 135 T N -3.016 111.514 114.554 -0.040 0.000 2.964 135 T HA 0.447 4.797 4.350 0.000 0.000 0.250 135 T C 0.931 175.599 174.700 -0.053 0.000 0.982 135 T CA -0.006 62.066 62.100 -0.047 0.000 0.959 135 T CB 0.138 68.977 68.868 -0.048 0.000 1.141 135 T HN 0.090 nan 8.240 nan 0.000 0.494 136 A N 0.713 123.500 122.820 -0.056 0.000 2.351 136 A HA 0.738 5.058 4.320 0.000 0.000 0.257 136 A C 0.556 178.101 177.584 -0.065 0.000 1.087 136 A CA 0.016 52.010 52.037 -0.071 0.000 0.798 136 A CB 0.017 18.958 19.000 -0.098 0.000 1.033 136 A HN 0.845 nan 8.150 nan 0.000 0.488 137 G N -0.142 108.617 108.800 -0.069 0.000 2.719 137 G HA2 0.561 4.521 3.960 0.000 0.000 0.298 137 G HA3 0.561 4.521 3.960 0.000 0.000 0.298 137 G C -1.494 173.352 174.900 -0.091 0.000 1.411 137 G CA -0.507 44.566 45.100 -0.045 0.000 0.991 137 G HN 0.667 nan 8.290 nan 0.000 0.509 138 L N 1.240 122.391 121.223 -0.120 0.000 2.409 138 L HA 0.816 5.157 4.340 0.000 0.000 0.272 138 L C 0.306 177.189 176.870 0.021 0.000 0.980 138 L CA -0.664 54.001 54.840 -0.292 0.000 0.826 138 L CB 2.456 43.933 42.059 -0.970 0.000 1.268 138 L HN 0.803 nan 8.230 nan 0.000 0.407 139 G N 1.738 110.631 108.800 0.156 0.000 2.696 139 G HA2 0.486 4.446 3.960 0.000 0.000 0.295 139 G HA3 0.486 4.446 3.960 0.000 0.000 0.295 139 G C -1.565 173.543 174.900 0.346 0.000 1.398 139 G CA -0.411 44.919 45.100 0.382 0.000 0.920 139 G HN 0.280 nan 8.290 nan 0.000 0.492 140 Q N 1.516 121.525 119.800 0.349 0.000 2.456 140 Q HA 0.212 4.553 4.340 0.000 0.000 0.234 140 Q C 0.660 176.752 176.000 0.152 0.000 1.061 140 Q CA -0.642 55.290 55.803 0.216 0.000 0.896 140 Q CB 1.787 30.614 28.738 0.148 0.000 1.233 140 Q HN 0.536 nan 8.270 nan 0.000 0.506 141 I N 2.086 122.728 120.570 0.121 0.000 3.111 141 I HA -0.147 4.023 4.170 0.000 0.000 0.272 141 I C 1.326 177.469 176.117 0.044 0.000 1.268 141 I CA 0.949 62.294 61.300 0.075 0.000 1.467 141 I CB 0.348 38.373 38.000 0.042 0.000 1.087 141 I HN 0.441 nan 8.210 nan 0.000 0.467 142 E N 0.943 121.173 120.200 0.050 0.000 2.086 142 E HA -0.274 4.076 4.350 0.000 0.000 0.200 142 E C 2.317 178.950 176.600 0.055 0.000 1.012 142 E CA 1.786 58.216 56.400 0.049 0.000 0.812 142 E CB -0.569 29.171 29.700 0.067 0.000 0.743 142 E HN 0.591 nan 8.360 nan 0.000 0.453 143 A N 0.514 123.368 122.820 0.056 0.000 1.978 143 A HA -0.171 4.149 4.320 0.000 0.000 0.220 143 A C 2.097 179.703 177.584 0.036 0.000 1.170 143 A CA 1.254 53.320 52.037 0.049 0.000 0.636 143 A CB -0.615 18.414 19.000 0.049 0.000 0.810 143 A HN 0.223 nan 8.150 nan 0.000 0.448 144 L N -1.519 119.723 121.223 0.033 0.000 2.478 144 L HA 0.035 4.375 4.340 0.000 0.000 0.223 144 L C 1.989 178.863 176.870 0.008 0.000 1.140 144 L CA 0.523 55.374 54.840 0.020 0.000 0.842 144 L CB -0.291 41.779 42.059 0.020 0.000 0.953 144 L HN 0.406 nan 8.230 nan 0.000 0.452 145 M N -0.772 118.834 119.600 0.011 0.000 2.419 145 M HA 0.237 4.718 4.480 0.000 0.000 0.252 145 M C 1.132 177.448 176.300 0.027 0.000 1.143 145 M CA 0.330 55.636 55.300 0.009 0.000 0.985 145 M CB 0.673 33.271 32.600 -0.003 0.000 1.489 145 M HN 0.296 nan 8.290 nan 0.000 0.484 146 G N 2.369 111.184 108.800 0.025 0.000 2.136 146 G HA2 -0.233 3.727 3.960 0.000 0.000 0.242 146 G HA3 -0.233 3.727 3.960 0.000 0.000 0.242 146 G C 0.059 174.981 174.900 0.036 0.000 0.989 146 G CA 0.599 45.710 45.100 0.019 0.000 0.682 146 G HN 0.607 nan 8.290 nan 0.000 0.522 147 I N -2.536 118.075 120.570 0.069 0.000 3.516 147 I HA 0.918 5.089 4.170 0.000 0.000 0.302 147 I C 0.405 176.597 176.117 0.125 0.000 1.143 147 I CA -2.049 59.313 61.300 0.103 0.000 1.003 147 I CB 1.696 39.795 38.000 0.165 0.000 1.347 147 I HN 0.198 nan 8.210 nan 0.000 0.486 148 I N -2.567 118.122 120.570 0.199 0.000 3.067 148 I HA 0.714 4.884 4.170 0.000 0.000 0.312 148 I C -2.764 173.453 176.117 0.166 0.000 1.073 148 I CA -2.716 58.674 61.300 0.150 0.000 1.016 148 I CB 1.572 39.641 38.000 0.115 0.000 1.227 148 I HN 0.217 nan 8.210 nan 0.000 0.456 149 P HA 0.139 nan 4.420 nan 0.000 0.263 149 P C 0.275 177.477 177.300 -0.164 0.000 1.195 149 P CA 0.224 63.294 63.100 -0.050 0.000 0.762 149 P CB 0.649 32.316 31.700 -0.056 0.000 0.799 150 G N 2.390 110.923 108.800 -0.445 0.000 3.519 150 G HA2 0.274 4.234 3.960 0.000 0.000 0.269 150 G HA3 0.274 4.234 3.960 0.000 0.000 0.269 150 G C 0.813 175.336 174.900 -0.628 0.000 1.028 150 G CA -0.132 44.468 45.100 -0.834 0.000 0.809 150 G HN 0.598 nan 8.290 nan 0.000 0.521 151 G N -0.650 107.926 108.800 -0.373 0.000 3.899 151 G HA2 0.452 4.412 3.960 0.000 0.000 0.293 151 G HA3 0.452 4.412 3.960 0.000 0.000 0.293 151 G C 1.009 175.764 174.900 -0.242 0.000 1.054 151 G CA 0.104 45.081 45.100 -0.204 0.000 0.846 151 G HN 1.173 nan 8.290 nan 0.000 0.525 152 G N -0.780 107.777 108.800 -0.404 0.000 2.218 152 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 152 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 152 G C 1.450 175.755 174.900 -0.992 0.000 0.994 152 G CA 0.523 45.122 45.100 -0.835 0.000 0.637 152 G HN 1.036 nan 8.290 nan 0.000 0.505 153 G N 0.837 109.351 108.800 -0.477 0.000 2.469 153 G HA2 -0.059 3.901 3.960 0.000 0.000 0.219 153 G HA3 -0.059 3.901 3.960 0.000 0.000 0.219 153 G C 2.031 176.816 174.900 -0.191 0.000 1.150 153 G CA 2.994 47.972 45.100 -0.203 0.000 0.763 153 G HN 1.580 nan 8.290 nan 0.000 0.561 154 T N -1.448 112.988 114.554 -0.198 0.000 2.788 154 T HA -0.125 4.225 4.350 0.000 0.000 0.268 154 T C 2.203 176.813 174.700 -0.149 0.000 1.044 154 T CA 1.709 63.719 62.100 -0.149 0.000 1.139 154 T CB -0.181 68.624 68.868 -0.105 0.000 0.867 154 T HN 0.272 nan 8.240 nan 0.000 0.454 155 Q N -0.078 119.600 119.800 -0.203 0.000 2.163 155 Q HA 0.071 4.411 4.340 0.000 0.000 0.198 155 Q C 2.197 178.196 176.000 -0.001 0.000 0.954 155 Q CA 0.940 56.669 55.803 -0.122 0.000 0.851 155 Q CB -0.555 28.103 28.738 -0.135 0.000 0.928 155 Q HN 0.626 nan 8.270 nan 0.000 0.459 156 Y N 1.175 121.447 120.300 -0.046 0.000 2.165 156 Y HA -0.140 4.410 4.550 0.000 0.000 0.286 156 Y C 2.355 178.209 175.900 -0.075 0.000 1.155 156 Y CA 0.384 58.463 58.100 -0.036 0.000 1.164 156 Y CB -1.068 37.398 38.460 0.010 0.000 0.978 156 Y HN 0.006 nan 8.280 nan 0.000 0.513 157 L N -0.522 120.697 121.223 -0.006 0.000 2.056 157 L HA -0.187 4.154 4.340 0.000 0.000 0.207 157 L C 2.753 179.534 176.870 -0.149 0.000 1.078 157 L CA 1.346 56.060 54.840 -0.210 0.000 0.749 157 L CB -0.471 41.361 42.059 -0.378 0.000 0.901 157 L HN 0.074 nan 8.230 nan 0.000 0.433 158 R N 0.084 120.523 120.500 -0.102 0.000 2.083 158 R HA -0.177 4.163 4.340 0.000 0.000 0.237 158 R C 2.203 178.469 176.300 -0.056 0.000 1.137 158 R CA 1.708 57.758 56.100 -0.083 0.000 0.951 158 R CB -0.552 29.710 30.300 -0.063 0.000 0.851 158 R HN 0.424 nan 8.270 nan 0.000 0.434 159 G N 0.158 108.946 108.800 -0.020 0.000 2.402 159 G HA2 -0.230 3.731 3.960 0.000 0.000 0.216 159 G HA3 -0.230 3.731 3.960 0.000 0.000 0.216 159 G C 1.439 176.329 174.900 -0.017 0.000 1.162 159 G CA 0.477 45.574 45.100 -0.006 0.000 0.777 159 G HN 0.309 nan 8.290 nan 0.000 0.539 160 R N -0.415 120.075 120.500 -0.016 0.000 2.100 160 R HA 0.085 4.426 4.340 0.000 0.000 0.220 160 R C 2.388 178.667 176.300 -0.035 0.000 1.091 160 R CA 1.378 57.473 56.100 -0.008 0.000 0.986 160 R CB -0.067 30.256 30.300 0.039 0.000 0.888 160 R HN 0.471 nan 8.270 nan 0.000 0.444 161 V N -3.546 116.311 119.914 -0.095 0.000 3.556 161 V HA 0.452 4.573 4.120 0.000 0.000 0.287 161 V C 0.481 176.477 176.094 -0.164 0.000 1.422 161 V CA 0.278 62.496 62.300 -0.136 0.000 1.038 161 V CB 0.410 32.118 31.823 -0.192 0.000 0.850 161 V HN 0.373 nan 8.190 nan 0.000 0.437 162 G N 1.256 109.979 108.800 -0.128 0.000 2.712 162 G HA2 -0.226 3.735 3.960 0.000 0.000 0.686 162 G HA3 -0.226 3.735 3.960 0.000 0.000 0.686 162 G C 0.269 175.093 174.900 -0.126 0.000 1.321 162 G CA 0.234 45.265 45.100 -0.115 0.000 0.813 162 G HN 0.608 nan 8.290 nan 0.000 0.599 163 R N 0.806 121.249 120.500 -0.096 0.000 2.105 163 R HA -0.152 4.189 4.340 0.000 0.000 0.239 163 R C 2.439 178.682 176.300 -0.094 0.000 1.135 163 R CA 2.460 58.507 56.100 -0.088 0.000 0.967 163 R CB -0.424 29.838 30.300 -0.062 0.000 0.861 163 R HN 0.682 nan 8.270 nan 0.000 0.442 164 N N -0.120 118.522 118.700 -0.097 0.000 2.058 164 N HA -0.138 4.602 4.740 0.000 0.000 0.191 164 N C 1.787 177.232 175.510 -0.109 0.000 1.037 164 N CA 1.698 54.694 53.050 -0.090 0.000 0.848 164 N CB -0.100 38.335 38.487 -0.088 0.000 1.021 164 N HN 0.199 nan 8.380 nan 0.000 0.422 165 R N 0.293 120.684 120.500 -0.182 0.000 2.148 165 R HA 0.086 4.426 4.340 0.000 0.000 0.227 165 R C 2.150 178.343 176.300 -0.178 0.000 1.103 165 R CA 0.972 56.940 56.100 -0.220 0.000 0.983 165 R CB -0.186 29.808 30.300 -0.511 0.000 0.874 165 R HN 0.226 nan 8.270 nan 0.000 0.451 166 A N 1.105 123.808 122.820 -0.196 0.000 1.898 166 A HA -0.108 4.212 4.320 0.000 0.000 0.216 166 A C 2.102 179.598 177.584 -0.147 0.000 1.181 166 A CA 1.024 52.929 52.037 -0.219 0.000 0.620 166 A CB -0.432 18.456 19.000 -0.187 0.000 0.819 166 A HN 0.175 nan 8.150 nan 0.000 0.442 167 L N -0.725 120.444 121.223 -0.090 0.000 2.046 167 L HA -0.207 4.133 4.340 0.000 0.000 0.208 167 L C 2.687 179.551 176.870 -0.010 0.000 1.077 167 L CA 1.794 56.606 54.840 -0.045 0.000 0.747 167 L CB -0.431 41.610 42.059 -0.031 0.000 0.896 167 L HN 0.605 nan 8.230 nan 0.000 0.432 168 E N 0.108 120.314 120.200 0.010 0.000 2.038 168 E HA -0.220 4.130 4.350 0.000 0.000 0.195 168 E C 2.218 178.900 176.600 0.137 0.000 1.000 168 E CA 1.834 58.293 56.400 0.098 0.000 0.803 168 E CB 0.077 29.877 29.700 0.166 0.000 0.750 168 E HN 0.256 nan 8.360 nan 0.000 0.448 169 V N 0.623 120.545 119.914 0.013 0.000 2.295 169 V HA -0.236 3.884 4.120 0.000 0.000 0.246 169 V C 2.473 178.578 176.094 0.018 0.000 1.049 169 V CA 1.470 63.724 62.300 -0.077 0.000 1.024 169 V CB -0.252 31.215 31.823 -0.595 0.000 0.648 169 V HN 0.209 nan 8.190 nan 0.000 0.447 170 V N -0.492 119.399 119.914 -0.038 0.000 2.358 170 V HA -0.195 3.925 4.120 0.000 0.000 0.246 170 V C 2.132 178.253 176.094 0.045 0.000 1.047 170 V CA 1.940 64.240 62.300 -0.001 0.000 1.035 170 V CB -0.371 31.433 31.823 -0.031 0.000 0.658 170 V HN 0.433 nan 8.190 nan 0.000 0.452 171 L N -0.035 121.217 121.223 0.048 0.000 2.298 171 L HA -0.031 4.309 4.340 0.000 0.000 0.209 171 L C 2.725 179.637 176.870 0.070 0.000 1.084 171 L CA 1.401 56.272 54.840 0.051 0.000 0.816 171 L CB -0.745 41.336 42.059 0.036 0.000 0.967 171 L HN 0.529 nan 8.230 nan 0.000 0.460 172 T N -2.238 112.378 114.554 0.103 0.000 2.867 172 T HA -0.040 4.311 4.350 0.000 0.000 0.268 172 T C 1.445 176.215 174.700 0.116 0.000 1.057 172 T CA 0.650 62.815 62.100 0.108 0.000 1.136 172 T CB -0.224 68.725 68.868 0.136 0.000 0.874 172 T HN 0.342 nan 8.240 nan 0.000 0.466 173 A N 0.984 123.897 122.820 0.154 0.000 2.790 173 A HA -0.173 4.147 4.320 0.000 0.000 0.277 173 A C 0.090 177.778 177.584 0.174 0.000 1.435 173 A CA 1.089 53.221 52.037 0.158 0.000 0.877 173 A CB -2.341 16.719 19.000 0.099 0.000 1.007 173 A HN 0.679 nan 8.150 nan 0.000 0.613 174 D N -1.132 119.389 120.400 0.202 0.000 2.329 174 D HA 0.445 5.086 4.640 0.000 0.000 0.246 174 D C 0.283 176.695 176.300 0.187 0.000 1.111 174 D CA -0.309 53.746 54.000 0.092 0.000 0.941 174 D CB 0.779 41.520 40.800 -0.098 0.000 1.169 174 D HN 0.365 nan 8.370 nan 0.000 0.441 175 L N 2.097 123.372 121.223 0.086 0.000 2.315 175 L HA 0.226 4.566 4.340 0.000 0.000 0.283 175 L C -0.848 176.057 176.870 0.059 0.000 1.089 175 L CA 0.077 54.998 54.840 0.137 0.000 0.833 175 L CB -0.454 41.650 42.059 0.075 0.000 1.170 175 L HN 0.168 nan 8.230 nan 0.000 0.442 176 F N 3.305 123.286 119.950 0.052 0.000 2.396 176 F HA 0.247 4.774 4.527 0.000 0.000 0.343 176 F C 0.709 176.478 175.800 -0.052 0.000 1.104 176 F CA -0.762 57.246 58.000 0.012 0.000 1.161 176 F CB 0.737 39.798 39.000 0.101 0.000 1.146 176 F HN 0.629 nan 8.300 nan 0.000 0.522 177 D N 1.969 122.397 120.400 0.046 0.000 2.398 177 D HA 0.261 4.901 4.640 0.000 0.000 0.247 177 D C 0.899 177.203 176.300 0.006 0.000 1.227 177 D CA -0.275 53.727 54.000 0.004 0.000 0.980 177 D CB 0.617 41.402 40.800 -0.025 0.000 1.106 177 D HN 0.496 nan 8.370 nan 0.000 0.493 178 A N 0.113 122.916 122.820 -0.029 0.000 1.902 178 A HA -0.068 4.252 4.320 0.000 0.000 0.217 178 A C 2.270 179.844 177.584 -0.018 0.000 1.181 178 A CA 2.599 54.609 52.037 -0.045 0.000 0.623 178 A CB -1.724 17.242 19.000 -0.056 0.000 0.818 178 A HN 0.766 nan 8.150 nan 0.000 0.443 179 E N -0.710 119.485 120.200 -0.008 0.000 2.058 179 E HA -0.191 4.159 4.350 0.000 0.000 0.194 179 E C 2.022 178.637 176.600 0.026 0.000 0.997 179 E CA 2.143 58.547 56.400 0.007 0.000 0.801 179 E CB -1.676 28.025 29.700 0.002 0.000 0.746 179 E HN 0.649 nan 8.360 nan 0.000 0.450 180 T N 0.064 114.628 114.554 0.018 0.000 2.812 180 T HA 0.166 4.516 4.350 0.000 0.000 0.264 180 T C 2.418 177.103 174.700 -0.025 0.000 1.042 180 T CA 1.442 63.535 62.100 -0.011 0.000 1.140 180 T CB -0.397 68.457 68.868 -0.025 0.000 0.870 180 T HN 0.603 nan 8.240 nan 0.000 0.445 181 A N 1.660 124.516 122.820 0.059 0.000 1.908 181 A HA 0.074 4.395 4.320 0.000 0.000 0.218 181 A C 2.639 180.310 177.584 0.145 0.000 1.181 181 A CA 1.967 54.078 52.037 0.122 0.000 0.627 181 A CB -1.145 17.848 19.000 -0.012 0.000 0.818 181 A HN 0.514 nan 8.150 nan 0.000 0.445 182 A N 0.171 123.036 122.820 0.075 0.000 1.898 182 A HA -0.070 4.251 4.320 0.000 0.000 0.216 182 A C 2.537 180.195 177.584 0.123 0.000 1.181 182 A CA 2.337 54.419 52.037 0.075 0.000 0.620 182 A CB -1.044 17.977 19.000 0.035 0.000 0.819 182 A HN 1.063 nan 8.150 nan 0.000 0.442 183 S N -1.396 114.390 115.700 0.144 0.000 2.382 183 S HA -0.207 4.263 4.470 0.000 0.000 0.228 183 S C 1.872 176.647 174.600 0.292 0.000 1.027 183 S CA 1.558 59.873 58.200 0.190 0.000 0.991 183 S CB -0.761 62.554 63.200 0.192 0.000 0.823 183 S HN 0.489 nan 8.310 nan 0.000 0.469 184 Y N 2.349 122.699 120.300 0.083 0.000 2.421 184 Y HA 0.244 4.794 4.550 0.001 0.000 0.292 184 Y C 2.329 178.252 175.900 0.038 0.000 1.136 184 Y CA -0.132 58.000 58.100 0.053 0.000 1.255 184 Y CB -0.954 37.533 38.460 0.045 0.000 0.991 184 Y HN 0.527 nan 8.280 nan 0.000 0.552 185 G N -2.122 106.809 108.800 0.218 0.000 2.141 185 G HA2 -0.286 3.675 3.960 0.000 0.000 0.242 185 G HA3 -0.286 3.675 3.960 0.000 0.000 0.242 185 G C 0.960 175.970 174.900 0.182 0.000 0.982 185 G CA 0.398 45.580 45.100 0.137 0.000 0.662 185 G HN 0.423 nan 8.290 nan 0.000 0.527 186 W N 1.469 122.775 121.300 0.010 0.000 2.402 186 W HA 0.316 4.976 4.660 0.000 0.000 0.286 186 W C 1.435 177.909 176.519 -0.074 0.000 1.221 186 W CA 1.408 58.731 57.345 -0.036 0.000 1.257 186 W CB -0.067 29.355 29.460 -0.063 0.000 1.120 186 W HN 0.641 nan 8.180 nan 0.000 0.551 187 I N -2.678 117.944 120.570 0.086 0.000 3.067 187 I HA 0.432 4.603 4.170 0.000 0.000 0.312 187 I C 0.889 176.958 176.117 -0.079 0.000 1.073 187 I CA -0.793 60.453 61.300 -0.091 0.000 1.016 187 I CB 1.346 39.234 38.000 -0.188 0.000 1.227 187 I HN -0.344 nan 8.210 nan 0.000 0.456 188 N N 0.716 119.299 118.700 -0.196 0.000 2.135 188 N HA 0.070 4.811 4.740 0.000 0.000 0.186 188 N C 0.016 175.513 175.510 -0.020 0.000 1.027 188 N CA 1.031 53.989 53.050 -0.153 0.000 0.849 188 N CB -0.018 38.249 38.487 -0.366 0.000 1.002 188 N HN 0.478 nan 8.380 nan 0.000 0.425 189 R N -0.973 119.527 120.500 0.001 0.000 2.629 189 R HA 0.654 4.995 4.340 0.000 0.000 0.266 189 R C -2.036 174.280 176.300 0.027 0.000 1.051 189 R CA -0.467 55.678 56.100 0.075 0.000 0.895 189 R CB 1.369 31.777 30.300 0.179 0.000 1.246 189 R HN 0.078 nan 8.270 nan 0.000 0.459 190 A N 3.946 126.756 122.820 -0.017 0.000 2.304 190 A HA 0.779 5.099 4.320 0.000 0.000 0.323 190 A C -1.228 176.306 177.584 -0.084 0.000 1.195 190 A CA -0.477 51.534 52.037 -0.044 0.000 0.826 190 A CB 0.537 19.518 19.000 -0.031 0.000 1.184 190 A HN 0.513 nan 8.150 nan 0.000 0.496 191 L N 2.593 123.751 121.223 -0.108 0.000 2.333 191 L HA 0.512 4.853 4.340 0.000 0.000 0.263 191 L C -2.452 174.371 176.870 -0.079 0.000 1.014 191 L CA -2.327 52.427 54.840 -0.143 0.000 0.820 191 L CB 2.621 44.518 42.059 -0.271 0.000 1.352 191 L HN 0.399 nan 8.230 nan 0.000 0.421 192 P HA 0.009 nan 4.420 nan 0.000 0.266 192 P C 0.041 177.324 177.300 -0.027 0.000 1.195 192 P CA 0.033 63.113 63.100 -0.033 0.000 0.768 192 P CB 0.852 32.540 31.700 -0.020 0.000 0.838 193 A N 3.825 126.632 122.820 -0.022 0.000 1.948 193 A HA -0.222 4.099 4.320 0.000 0.000 0.220 193 A C 1.569 179.149 177.584 -0.006 0.000 1.177 193 A CA 2.152 54.180 52.037 -0.016 0.000 0.636 193 A CB -1.182 17.807 19.000 -0.017 0.000 0.815 193 A HN 0.646 nan 8.150 nan 0.000 0.449 194 D N -0.856 119.541 120.400 -0.005 0.000 2.349 194 D HA -0.025 4.615 4.640 0.000 0.000 0.224 194 D C 1.057 177.362 176.300 0.008 0.000 1.029 194 D CA 0.885 54.886 54.000 0.001 0.000 0.879 194 D CB -0.254 40.545 40.800 -0.001 0.000 0.906 194 D HN 0.635 nan 8.370 nan 0.000 0.528 195 E N -0.877 119.328 120.200 0.010 0.000 2.514 195 E HA 0.113 4.463 4.350 0.000 0.000 0.215 195 E C 1.495 178.123 176.600 0.047 0.000 0.946 195 E CA -0.276 56.141 56.400 0.028 0.000 1.038 195 E CB 0.390 30.107 29.700 0.027 0.000 1.069 195 E HN 0.062 nan 8.360 nan 0.000 0.503 196 L N 1.729 122.966 121.223 0.024 0.000 2.056 196 L HA -0.145 4.196 4.340 0.000 0.000 0.207 196 L C 1.557 178.468 176.870 0.068 0.000 1.078 196 L CA 1.891 56.748 54.840 0.029 0.000 0.749 196 L CB -0.107 41.961 42.059 0.014 0.000 0.901 196 L HN -0.008 nan 8.230 nan 0.000 0.433 197 D N -0.508 119.924 120.400 0.053 0.000 2.097 197 D HA -0.254 4.386 4.640 0.000 0.000 0.195 197 D C 1.956 178.286 176.300 0.049 0.000 0.989 197 D CA 1.634 55.666 54.000 0.054 0.000 0.827 197 D CB -0.016 40.809 40.800 0.040 0.000 0.966 197 D HN 0.595 nan 8.370 nan 0.000 0.456 198 E N -0.302 119.922 120.200 0.040 0.000 2.106 198 E HA -0.206 4.144 4.350 0.000 0.000 0.192 198 E C 2.135 178.736 176.600 0.000 0.000 0.984 198 E CA 0.554 56.963 56.400 0.015 0.000 0.806 198 E CB -0.150 29.555 29.700 0.009 0.000 0.750 198 E HN 0.310 nan 8.360 nan 0.000 0.458 199 Y N 0.546 120.789 120.300 -0.094 0.000 2.114 199 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 199 Y C 2.145 177.916 175.900 -0.215 0.000 1.143 199 Y CA 1.802 59.802 58.100 -0.166 0.000 1.135 199 Y CB -0.139 38.197 38.460 -0.206 0.000 0.980 199 Y HN -0.079 nan 8.280 nan 0.000 0.499 200 V N 0.201 120.160 119.914 0.075 0.000 2.358 200 V HA -0.289 3.832 4.120 0.000 0.000 0.246 200 V C 1.908 178.006 176.094 0.008 0.000 1.047 200 V CA 2.226 64.549 62.300 0.039 0.000 1.035 200 V CB -0.732 31.171 31.823 0.133 0.000 0.658 200 V HN 0.428 nan 8.190 nan 0.000 0.452 201 D N -0.130 120.276 120.400 0.011 0.000 2.117 201 D HA -0.227 4.413 4.640 0.000 0.000 0.197 201 D C 2.364 178.642 176.300 -0.037 0.000 0.987 201 D CA 1.469 55.478 54.000 0.015 0.000 0.829 201 D CB -0.119 40.690 40.800 0.015 0.000 0.961 201 D HN 0.283 nan 8.370 nan 0.000 0.460 202 R N -0.114 120.320 120.500 -0.110 0.000 2.073 202 R HA -0.111 4.229 4.340 0.000 0.000 0.234 202 R C 2.122 178.325 176.300 -0.161 0.000 1.134 202 R CA 1.302 57.308 56.100 -0.157 0.000 0.952 202 R CB -0.467 29.696 30.300 -0.228 0.000 0.850 202 R HN 0.117 nan 8.270 nan 0.000 0.433 203 V N 1.402 121.183 119.914 -0.222 0.000 2.287 203 V HA -0.274 3.846 4.120 0.000 0.000 0.248 203 V C 2.574 178.651 176.094 -0.029 0.000 1.053 203 V CA 2.064 64.272 62.300 -0.153 0.000 1.027 203 V CB -0.805 30.905 31.823 -0.189 0.000 0.646 203 V HN 0.605 nan 8.190 nan 0.000 0.447 204 A N -0.218 122.608 122.820 0.010 0.000 1.877 204 A HA -0.249 4.071 4.320 0.000 0.000 0.216 204 A C 2.345 179.971 177.584 0.069 0.000 1.186 204 A CA 2.020 54.092 52.037 0.058 0.000 0.620 204 A CB -0.539 18.509 19.000 0.079 0.000 0.822 204 A HN 0.522 nan 8.150 nan 0.000 0.443 205 R N -0.530 120.009 120.500 0.065 0.000 2.081 205 R HA -0.115 4.225 4.340 0.000 0.000 0.235 205 R C 1.899 178.208 176.300 0.014 0.000 1.131 205 R CA 1.470 57.605 56.100 0.058 0.000 0.960 205 R CB -0.368 29.889 30.300 -0.071 0.000 0.856 205 R HN 0.501 nan 8.270 nan 0.000 0.436 206 N N 0.704 119.392 118.700 -0.020 0.000 2.188 206 N HA -0.096 4.645 4.740 0.000 0.000 0.184 206 N C 1.774 177.282 175.510 -0.004 0.000 1.018 206 N CA 1.154 54.188 53.050 -0.026 0.000 0.858 206 N CB -0.090 38.365 38.487 -0.053 0.000 0.989 206 N HN 0.216 nan 8.380 nan 0.000 0.426 207 I N 0.570 121.145 120.570 0.010 0.000 2.353 207 I HA -0.144 4.027 4.170 0.000 0.000 0.248 207 I C 2.111 178.242 176.117 0.024 0.000 1.119 207 I CA 0.734 62.046 61.300 0.020 0.000 1.417 207 I CB -0.229 37.791 38.000 0.033 0.000 1.078 207 I HN 0.044 nan 8.210 nan 0.000 0.421 208 A N 0.673 123.515 122.820 0.037 0.000 2.015 208 A HA -0.046 4.275 4.320 0.000 0.000 0.219 208 A C 2.387 179.992 177.584 0.036 0.000 1.163 208 A CA 1.579 53.641 52.037 0.041 0.000 0.646 208 A CB -0.554 18.491 19.000 0.074 0.000 0.806 208 A HN 0.424 nan 8.150 nan 0.000 0.448 209 A N -0.674 122.163 122.820 0.028 0.000 2.169 209 A HA 0.384 4.705 4.320 0.000 0.000 0.212 209 A C 0.923 178.512 177.584 0.009 0.000 1.153 209 A CA -0.179 51.867 52.037 0.016 0.000 0.756 209 A CB -0.396 18.605 19.000 0.003 0.000 0.813 209 A HN 0.444 nan 8.150 nan 0.000 0.471 210 L N 1.462 122.691 121.223 0.009 0.000 2.483 210 L HA 0.158 4.498 4.340 0.000 0.000 0.276 210 L C -1.799 175.075 176.870 0.006 0.000 1.213 210 L CA -1.592 53.252 54.840 0.006 0.000 0.843 210 L CB 0.022 42.086 42.059 0.007 0.000 1.107 210 L HN 0.156 nan 8.230 nan 0.000 0.487 211 P HA 0.076 nan 4.420 nan 0.000 0.271 211 P C -0.525 176.778 177.300 0.005 0.000 1.233 211 P CA -0.285 62.817 63.100 0.004 0.000 0.789 211 P CB 0.095 31.796 31.700 0.003 0.000 0.951 212 D N -0.442 119.961 120.400 0.004 0.000 2.571 212 D HA 0.300 4.940 4.640 0.000 0.000 0.231 212 D C 1.445 177.748 176.300 0.004 0.000 1.133 212 D CA 0.686 54.689 54.000 0.004 0.000 0.862 212 D CB -0.727 40.075 40.800 0.004 0.000 1.179 212 D HN 0.780 nan 8.370 nan 0.000 0.474 213 G N 0.059 108.862 108.800 0.005 0.000 2.225 213 G HA2 -0.298 3.663 3.960 0.000 0.000 0.254 213 G HA3 -0.298 3.663 3.960 0.000 0.000 0.254 213 G C 1.567 176.471 174.900 0.006 0.000 0.988 213 G CA 0.856 45.959 45.100 0.005 0.000 0.625 213 G HN 1.293 nan 8.290 nan 0.000 0.527 214 V N 1.180 121.097 119.914 0.006 0.000 2.323 214 V HA -0.048 4.073 4.120 0.000 0.000 0.244 214 V C 2.770 178.869 176.094 0.008 0.000 1.041 214 V CA 2.206 64.510 62.300 0.007 0.000 1.025 214 V CB -0.509 31.318 31.823 0.007 0.000 0.656 214 V HN 0.531 nan 8.190 nan 0.000 0.451 215 I N 0.065 120.640 120.570 0.008 0.000 2.163 215 I HA -0.266 3.904 4.170 0.000 0.000 0.243 215 I C 2.548 178.669 176.117 0.008 0.000 1.085 215 I CA 1.629 62.934 61.300 0.009 0.000 1.347 215 I CB -0.380 37.625 38.000 0.009 0.000 1.044 215 I HN 0.324 nan 8.210 nan 0.000 0.408 216 E N 1.068 121.273 120.200 0.007 0.000 2.058 216 E HA -0.226 4.124 4.350 0.000 0.000 0.194 216 E C 2.277 178.882 176.600 0.007 0.000 0.997 216 E CA 1.637 58.041 56.400 0.008 0.000 0.801 216 E CB -0.393 29.312 29.700 0.007 0.000 0.746 216 E HN 0.515 nan 8.360 nan 0.000 0.450 217 A N 1.055 123.879 122.820 0.007 0.000 1.877 217 A HA -0.112 4.209 4.320 0.000 0.000 0.216 217 A C 2.395 179.983 177.584 0.007 0.000 1.186 217 A CA 1.929 53.970 52.037 0.007 0.000 0.620 217 A CB -0.984 18.020 19.000 0.006 0.000 0.822 217 A HN 0.295 nan 8.150 nan 0.000 0.443 218 A N -0.133 122.691 122.820 0.007 0.000 1.883 218 A HA -0.204 4.117 4.320 0.000 0.000 0.217 218 A C 2.130 179.717 177.584 0.005 0.000 1.186 218 A CA 1.887 53.928 52.037 0.007 0.000 0.624 218 A CB -0.471 18.534 19.000 0.009 0.000 0.822 218 A HN 0.519 nan 8.150 nan 0.000 0.444 219 K N -0.967 119.436 120.400 0.005 0.000 2.148 219 K HA -0.126 4.194 4.320 0.000 0.000 0.204 219 K C 2.321 178.924 176.600 0.006 0.000 1.050 219 K CA 1.223 57.512 56.287 0.003 0.000 0.942 219 K CB -0.156 32.347 32.500 0.004 0.000 0.724 219 K HN 0.532 nan 8.250 nan 0.000 0.446 220 R N 1.311 121.816 120.500 0.008 0.000 2.075 220 R HA -0.122 4.218 4.340 0.000 0.000 0.232 220 R C 2.378 178.683 176.300 0.008 0.000 1.126 220 R CA 1.996 58.102 56.100 0.010 0.000 0.963 220 R CB -0.158 30.148 30.300 0.009 0.000 0.858 220 R HN 0.178 nan 8.270 nan 0.000 0.435 221 S N -0.100 115.604 115.700 0.006 0.000 2.428 221 S HA -0.035 4.435 4.470 0.000 0.000 0.230 221 S C 1.078 175.680 174.600 0.004 0.000 1.014 221 S CA 0.530 58.733 58.200 0.005 0.000 0.957 221 S CB 0.080 63.283 63.200 0.005 0.000 0.784 221 S HN 0.307 nan 8.310 nan 0.000 0.499 222 L N 2.913 124.137 121.223 0.002 0.000 2.679 222 L HA 0.457 4.797 4.340 0.000 0.000 0.238 222 L C -2.545 174.321 176.870 -0.006 0.000 1.330 222 L CA -1.904 52.934 54.840 -0.003 0.000 0.935 222 L CB 1.142 43.198 42.059 -0.005 0.000 1.243 222 L HN 0.130 nan 8.230 nan 0.000 0.484 223 P HA 0.107 nan 4.420 nan 0.000 0.272 223 P C 0.026 177.321 177.300 -0.008 0.000 1.223 223 P CA -0.269 62.834 63.100 0.005 0.000 0.784 223 P CB 1.012 32.723 31.700 0.018 0.000 0.923 224 A N 2.651 125.459 122.820 -0.019 0.000 2.587 224 A HA -0.011 4.309 4.320 0.000 0.000 0.235 224 A C 0.314 177.889 177.584 -0.014 0.000 1.044 224 A CA 0.130 52.127 52.037 -0.067 0.000 0.754 224 A CB -0.679 18.215 19.000 -0.177 0.000 0.968 224 A HN 0.514 nan 8.150 nan 0.000 0.509 225 D N 1.243 121.627 120.400 -0.026 0.000 2.472 225 D HA 0.107 4.747 4.640 0.000 0.000 0.237 225 D C -0.014 176.310 176.300 0.040 0.000 1.141 225 D CA 0.541 54.545 54.000 0.007 0.000 0.875 225 D CB 0.578 41.383 40.800 0.009 0.000 1.192 225 D HN 0.573 nan 8.370 nan 0.000 0.450 226 D N 1.848 122.272 120.400 0.041 0.000 2.336 226 D HA 0.075 4.715 4.640 0.000 0.000 0.249 226 D C 0.128 176.457 176.300 0.048 0.000 1.213 226 D CA -0.171 53.860 54.000 0.052 0.000 0.870 226 D CB 0.240 41.061 40.800 0.035 0.000 1.076 226 D HN 0.271 nan 8.370 nan 0.000 0.483 227 L N 3.894 125.156 121.223 0.065 0.000 3.122 227 L HA 0.192 4.532 4.340 0.000 0.000 0.274 227 L C 2.082 178.974 176.870 0.037 0.000 1.222 227 L CA -0.376 54.496 54.840 0.053 0.000 1.028 227 L CB 0.210 42.319 42.059 0.083 0.000 1.386 227 L HN 0.361 nan 8.230 nan 0.000 0.578 228 K N 0.888 121.310 120.400 0.035 0.000 2.009 228 K HA -0.188 4.132 4.320 0.000 0.000 0.210 228 K C 1.690 178.298 176.600 0.013 0.000 1.049 228 K CA 1.467 57.769 56.287 0.024 0.000 0.929 228 K CB 0.319 32.831 32.500 0.020 0.000 0.714 228 K HN 0.164 nan 8.250 nan 0.000 0.440 229 E N -0.173 120.034 120.200 0.011 0.000 2.110 229 E HA -0.114 4.236 4.350 0.000 0.000 0.193 229 E C 2.015 178.616 176.600 0.002 0.000 0.988 229 E CA 1.288 57.692 56.400 0.007 0.000 0.804 229 E CB -0.471 29.233 29.700 0.006 0.000 0.745 229 E HN 0.566 nan 8.360 nan 0.000 0.458 230 G N 0.961 109.759 108.800 -0.002 0.000 2.402 230 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 230 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 230 G C 1.748 176.632 174.900 -0.028 0.000 1.162 230 G CA 0.464 45.555 45.100 -0.015 0.000 0.777 230 G HN 0.183 nan 8.290 nan 0.000 0.539 231 L N -0.175 121.032 121.223 -0.027 0.000 2.093 231 L HA 0.048 4.388 4.340 0.000 0.000 0.208 231 L C 2.870 179.729 176.870 -0.019 0.000 1.085 231 L CA 0.406 55.220 54.840 -0.044 0.000 0.755 231 L CB -0.352 41.687 42.059 -0.034 0.000 0.904 231 L HN 0.171 nan 8.230 nan 0.000 0.435 232 L N -0.482 120.741 121.223 -0.001 0.000 2.046 232 L HA -0.137 4.204 4.340 0.000 0.000 0.208 232 L C 2.654 179.540 176.870 0.026 0.000 1.077 232 L CA 1.406 56.255 54.840 0.016 0.000 0.747 232 L CB -1.037 41.032 42.059 0.016 0.000 0.896 232 L HN 0.312 nan 8.230 nan 0.000 0.432 233 G N -0.796 108.014 108.800 0.016 0.000 2.402 233 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 233 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 233 G C 1.462 176.383 174.900 0.034 0.000 1.162 233 G CA 0.692 45.805 45.100 0.022 0.000 0.777 233 G HN 0.426 nan 8.290 nan 0.000 0.539 234 E N 0.647 120.856 120.200 0.016 0.000 2.077 234 E HA -0.221 4.130 4.350 0.000 0.000 0.193 234 E C 2.286 178.943 176.600 0.094 0.000 0.989 234 E CA 1.328 57.743 56.400 0.024 0.000 0.800 234 E CB -0.238 29.433 29.700 -0.049 0.000 0.746 234 E HN 0.457 nan 8.360 nan 0.000 0.452 235 N N 0.691 119.439 118.700 0.080 0.000 2.069 235 N HA -0.193 4.547 4.740 0.000 0.000 0.191 235 N C 1.463 177.124 175.510 0.251 0.000 1.031 235 N CA 2.144 55.297 53.050 0.171 0.000 0.852 235 N CB -0.127 38.426 38.487 0.110 0.000 1.018 235 N HN 0.133 nan 8.380 nan 0.000 0.423 236 D N -0.332 120.158 120.400 0.149 0.000 2.144 236 D HA -0.037 4.603 4.640 0.000 0.000 0.200 236 D C 1.831 178.202 176.300 0.119 0.000 0.978 236 D CA 1.220 55.292 54.000 0.120 0.000 0.833 236 D CB -0.591 40.253 40.800 0.073 0.000 0.961 236 D HN 0.458 nan 8.370 nan 0.000 0.470 237 A N 0.147 123.040 122.820 0.123 0.000 1.902 237 A HA -0.157 4.163 4.320 0.000 0.000 0.217 237 A C 2.147 179.823 177.584 0.153 0.000 1.181 237 A CA 1.353 53.455 52.037 0.109 0.000 0.623 237 A CB -1.154 17.898 19.000 0.086 0.000 0.818 237 A HN 0.408 nan 8.150 nan 0.000 0.443 238 W N 0.700 122.010 121.300 0.017 0.000 2.379 238 W HA -0.071 4.589 4.660 0.000 0.000 0.307 238 W C 2.394 178.956 176.519 0.073 0.000 1.200 238 W CA 2.067 59.426 57.345 0.023 0.000 1.297 238 W CB -0.313 29.140 29.460 -0.011 0.000 1.140 238 W HN 0.327 nan 8.180 nan 0.000 0.507 239 A N 0.758 123.592 122.820 0.023 0.000 1.933 239 A HA -0.064 4.256 4.320 0.000 0.000 0.218 239 A C 2.097 179.609 177.584 -0.120 0.000 1.175 239 A CA 2.557 54.485 52.037 -0.181 0.000 0.628 239 A CB -1.489 17.538 19.000 0.047 0.000 0.814 239 A HN 0.443 nan 8.150 nan 0.000 0.444 240 A N -0.286 122.509 122.820 -0.041 0.000 1.898 240 A HA -0.078 4.243 4.320 0.000 0.000 0.216 240 A C 2.452 180.000 177.584 -0.060 0.000 1.181 240 A CA 2.442 54.459 52.037 -0.034 0.000 0.620 240 A CB -1.318 17.681 19.000 -0.002 0.000 0.819 240 A HN 0.756 nan 8.150 nan 0.000 0.442 241 T N -3.593 110.922 114.554 -0.064 0.000 2.857 241 T HA -0.117 4.233 4.350 0.000 0.000 0.266 241 T C 1.687 176.333 174.700 -0.091 0.000 1.048 241 T CA 1.377 63.440 62.100 -0.061 0.000 1.139 241 T CB -0.498 68.358 68.868 -0.021 0.000 0.874 241 T HN 0.249 nan 8.240 nan 0.000 0.455 242 F N 3.165 122.887 119.950 -0.380 0.000 2.333 242 F HA 0.021 4.548 4.527 0.000 0.000 0.300 242 F C 2.493 178.138 175.800 -0.259 0.000 1.083 242 F CA 0.868 58.621 58.000 -0.411 0.000 1.395 242 F CB -0.417 38.121 39.000 -0.769 0.000 1.056 242 F HN 0.371 nan 8.300 nan 0.000 0.529 243 S N -0.345 115.219 115.700 -0.227 0.000 2.527 243 S HA 0.089 4.559 4.470 0.000 0.000 0.222 243 S C 0.790 175.268 174.600 -0.204 0.000 0.985 243 S CA -0.118 57.946 58.200 -0.227 0.000 0.921 243 S CB -0.741 62.389 63.200 -0.117 0.000 0.772 243 S HN 0.197 nan 8.310 nan 0.000 0.529 244 L N 1.230 122.346 121.223 -0.177 0.000 2.439 244 L HA 0.335 4.675 4.340 0.000 0.000 0.261 244 L C -1.325 175.453 176.870 -0.154 0.000 1.153 244 L CA -2.127 52.634 54.840 -0.132 0.000 0.808 244 L CB 0.177 42.181 42.059 -0.091 0.000 1.126 244 L HN -0.029 nan 8.230 nan 0.000 0.460 245 P HA -0.148 nan 4.420 nan 0.000 0.216 245 P C 1.249 178.485 177.300 -0.108 0.000 1.150 245 P CA 1.249 64.282 63.100 -0.112 0.000 0.837 245 P CB 0.176 31.830 31.700 -0.077 0.000 0.786 246 A N 0.048 122.816 122.820 -0.086 0.000 1.933 246 A HA -0.117 4.203 4.320 0.000 0.000 0.218 246 A C 2.311 179.852 177.584 -0.072 0.000 1.175 246 A CA 2.044 54.042 52.037 -0.065 0.000 0.628 246 A CB -1.497 17.477 19.000 -0.043 0.000 0.814 246 A HN 0.207 nan 8.150 nan 0.000 0.444 247 A N -0.932 121.826 122.820 -0.103 0.000 1.851 247 A HA -0.242 4.079 4.320 0.000 0.000 0.216 247 A C 2.171 179.701 177.584 -0.091 0.000 1.195 247 A CA 2.208 54.195 52.037 -0.085 0.000 0.622 247 A CB -0.644 18.282 19.000 -0.124 0.000 0.831 247 A HN 0.494 nan 8.150 nan 0.000 0.444 248 Q N -0.302 119.389 119.800 -0.182 0.000 2.124 248 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 248 Q C 2.130 178.090 176.000 -0.067 0.000 0.977 248 Q CA 2.105 57.831 55.803 -0.127 0.000 0.850 248 Q CB -0.420 28.212 28.738 -0.176 0.000 0.901 248 Q HN 0.787 nan 8.270 nan 0.000 0.429 249 Q N -0.627 119.132 119.800 -0.068 0.000 2.084 249 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 249 Q C 2.061 178.044 176.000 -0.029 0.000 0.978 249 Q CA 1.490 57.267 55.803 -0.044 0.000 0.844 249 Q CB -0.117 28.594 28.738 -0.044 0.000 0.898 249 Q HN 0.376 nan 8.270 nan 0.000 0.426 250 L N -0.030 121.176 121.223 -0.027 0.000 2.109 250 L HA -0.147 4.193 4.340 0.000 0.000 0.207 250 L C 2.247 179.110 176.870 -0.012 0.000 1.086 250 L CA 0.796 55.626 54.840 -0.017 0.000 0.760 250 L CB -0.276 41.775 42.059 -0.014 0.000 0.910 250 L HN 0.231 nan 8.230 nan 0.000 0.437 251 I N -0.893 119.674 120.570 -0.005 0.000 2.202 251 I HA -0.253 3.917 4.170 0.000 0.000 0.242 251 I C 2.617 178.737 176.117 0.004 0.000 1.091 251 I CA 1.102 62.405 61.300 0.006 0.000 1.368 251 I CB -0.223 37.804 38.000 0.044 0.000 1.058 251 I HN 0.135 nan 8.210 nan 0.000 0.410 252 S N 0.729 116.430 115.700 0.002 0.000 2.368 252 S HA -0.137 4.333 4.470 0.000 0.000 0.225 252 S C 2.131 176.730 174.600 -0.001 0.000 1.030 252 S CA 1.444 59.645 58.200 0.002 0.000 0.999 252 S CB -0.793 62.404 63.200 -0.005 0.000 0.844 252 S HN 0.645 nan 8.310 nan 0.000 0.459 253 G N 1.233 110.029 108.800 -0.006 0.000 2.418 253 G HA2 -0.067 3.893 3.960 0.000 0.000 0.217 253 G HA3 -0.067 3.893 3.960 0.000 0.000 0.217 253 G C 1.456 176.353 174.900 -0.004 0.000 1.158 253 G CA 0.965 46.062 45.100 -0.006 0.000 0.771 253 G HN 0.561 nan 8.290 nan 0.000 0.545 254 G N 0.945 109.740 108.800 -0.008 0.000 2.446 254 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 254 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 254 G C 1.825 176.724 174.900 -0.001 0.000 1.168 254 G CA 0.829 45.923 45.100 -0.010 0.000 0.771 254 G HN 0.420 nan 8.290 nan 0.000 0.551 255 L N 0.138 121.362 121.223 0.003 0.000 2.042 255 L HA -0.081 4.259 4.340 0.000 0.000 0.210 255 L C 2.840 179.716 176.870 0.011 0.000 1.076 255 L CA 1.680 56.528 54.840 0.012 0.000 0.749 255 L CB -0.319 41.751 42.059 0.018 0.000 0.893 255 L HN 0.229 nan 8.230 nan 0.000 0.432 256 K N -0.125 120.280 120.400 0.007 0.000 2.147 256 K HA -0.193 4.128 4.320 0.000 0.000 0.205 256 K C 0.939 177.543 176.600 0.007 0.000 1.049 256 K CA 1.618 57.909 56.287 0.007 0.000 0.936 256 K CB 0.074 32.576 32.500 0.004 0.000 0.722 256 K HN 0.249 nan 8.250 nan 0.000 0.446 257 D N -1.144 119.260 120.400 0.007 0.000 2.328 257 D HA 0.108 4.748 4.640 0.000 0.000 0.221 257 D C 0.628 176.935 176.300 0.012 0.000 1.072 257 D CA 0.802 54.807 54.000 0.008 0.000 0.850 257 D CB 0.969 41.772 40.800 0.006 0.000 0.922 257 D HN 0.493 nan 8.370 nan 0.000 0.516 258 G N 0.033 108.840 108.800 0.013 0.000 2.168 258 G HA2 -0.119 3.841 3.960 0.000 0.000 0.197 258 G HA3 -0.119 3.841 3.960 0.000 0.000 0.197 258 G C 0.562 175.472 174.900 0.017 0.000 0.997 258 G CA -0.117 44.993 45.100 0.016 0.000 0.658 258 G HN 0.530 nan 8.290 nan 0.000 0.513 259 A N 0.183 123.013 122.820 0.016 0.000 2.520 259 A HA 0.518 4.838 4.320 0.000 0.000 0.235 259 A C 1.486 179.090 177.584 0.033 0.000 1.065 259 A CA 1.879 53.931 52.037 0.025 0.000 0.764 259 A CB -0.080 18.926 19.000 0.010 0.000 1.002 259 A HN 1.434 nan 8.150 nan 0.000 0.502 260 Q N -1.450 118.374 119.800 0.041 0.000 2.489 260 Q HA -0.186 4.154 4.340 0.000 0.000 0.259 260 Q C 0.191 176.164 176.000 -0.045 0.000 0.934 260 Q CA 1.203 56.995 55.803 -0.017 0.000 1.131 260 Q CB -2.817 25.936 28.738 0.025 0.000 1.472 260 Q HN 1.231 nan 8.270 nan 0.000 0.560 261 T N -4.468 110.067 114.554 -0.032 0.000 2.912 261 T HA 0.531 4.881 4.350 0.000 0.000 0.288 261 T C -2.254 172.447 174.700 0.002 0.000 1.030 261 T CA -2.064 60.030 62.100 -0.009 0.000 1.020 261 T CB 2.426 71.304 68.868 0.015 0.000 1.056 261 T HN -0.333 nan 8.240 nan 0.000 0.480 262 P HA -0.023 nan 4.420 nan 0.000 0.216 262 P C 1.617 179.028 177.300 0.185 0.000 1.150 262 P CA 1.423 64.647 63.100 0.207 0.000 0.837 262 P CB -0.195 31.642 31.700 0.230 0.000 0.786 263 A N -0.325 122.558 122.820 0.105 0.000 1.930 263 A HA -0.036 4.284 4.320 0.000 0.000 0.217 263 A C 2.452 180.082 177.584 0.077 0.000 1.175 263 A CA 1.937 54.026 52.037 0.085 0.000 0.627 263 A CB -1.767 17.267 19.000 0.055 0.000 0.815 263 A HN 0.284 nan 8.150 nan 0.000 0.443 264 G N -0.746 108.088 108.800 0.056 0.000 2.421 264 G HA2 -0.107 3.853 3.960 0.000 0.000 0.217 264 G HA3 -0.107 3.853 3.960 0.000 0.000 0.217 264 G C 1.350 176.281 174.900 0.051 0.000 1.143 264 G CA 0.772 45.898 45.100 0.043 0.000 0.784 264 G HN 0.472 nan 8.290 nan 0.000 0.541 265 E N 0.262 120.486 120.200 0.038 0.000 2.216 265 E HA -0.029 4.321 4.350 0.000 0.000 0.192 265 E C 2.337 179.063 176.600 0.210 0.000 0.988 265 E CA 0.055 56.457 56.400 0.004 0.000 0.834 265 E CB -0.130 29.302 29.700 -0.447 0.000 0.772 265 E HN 0.464 nan 8.360 nan 0.000 0.479 266 R N 1.280 121.944 120.500 0.273 0.000 2.115 266 R HA -0.182 4.158 4.340 0.000 0.000 0.239 266 R C 0.508 176.900 176.300 0.154 0.000 1.133 266 R CA 1.925 58.167 56.100 0.237 0.000 0.935 266 R CB -0.028 30.359 30.300 0.145 0.000 0.853 266 R HN -0.075 nan 8.270 nan 0.000 0.433 267 D N 0.297 120.761 120.400 0.106 0.000 2.863 267 D HA 0.040 4.680 4.640 0.000 0.000 0.323 267 D C 0.707 177.047 176.300 0.067 0.000 1.286 267 D CA -0.234 53.811 54.000 0.074 0.000 0.921 267 D CB 0.586 41.416 40.800 0.049 0.000 1.024 267 D HN 0.159 nan 8.370 nan 0.000 0.505 268 L N 1.297 122.569 121.223 0.081 0.000 2.127 268 L HA -0.113 4.228 4.340 0.000 0.000 0.211 268 L C 1.577 178.472 176.870 0.042 0.000 1.089 268 L CA 1.937 56.812 54.840 0.058 0.000 0.757 268 L CB -0.160 41.942 42.059 0.071 0.000 0.899 268 L HN 0.142 nan 8.230 nan 0.000 0.434 269 E N -0.523 119.707 120.200 0.050 0.000 2.051 269 E HA -0.127 4.223 4.350 0.000 0.000 0.192 269 E C 2.172 178.788 176.600 0.028 0.000 0.991 269 E CA 1.344 57.768 56.400 0.041 0.000 0.799 269 E CB -0.958 28.770 29.700 0.047 0.000 0.748 269 E HN 0.545 nan 8.360 nan 0.000 0.449 270 G N 0.867 109.683 108.800 0.027 0.000 2.418 270 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 270 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 270 G C 1.580 176.490 174.900 0.017 0.000 1.158 270 G CA 0.724 45.836 45.100 0.020 0.000 0.771 270 G HN 0.237 nan 8.290 nan 0.000 0.545 271 L N -0.185 121.050 121.223 0.021 0.000 2.012 271 L HA -0.080 4.260 4.340 0.000 0.000 0.210 271 L C 2.818 179.694 176.870 0.009 0.000 1.073 271 L CA 1.408 56.258 54.840 0.016 0.000 0.748 271 L CB -0.127 41.944 42.059 0.019 0.000 0.891 271 L HN 0.111 nan 8.230 nan 0.000 0.431 272 M N -0.671 118.933 119.600 0.007 0.000 2.254 272 M HA -0.136 4.344 4.480 0.000 0.000 0.265 272 M C 2.333 178.635 176.300 0.004 0.000 1.066 272 M CA 1.488 56.788 55.300 -0.000 0.000 1.123 272 M CB -1.210 31.386 32.600 -0.006 0.000 1.388 272 M HN 0.273 nan 8.290 nan 0.000 0.425 273 R N -0.829 119.676 120.500 0.008 0.000 2.096 273 R HA -0.096 4.244 4.340 0.000 0.000 0.235 273 R C 2.520 178.823 176.300 0.005 0.000 1.127 273 R CA 1.601 57.706 56.100 0.008 0.000 0.968 273 R CB -0.425 29.881 30.300 0.010 0.000 0.861 273 R HN 0.292 nan 8.270 nan 0.000 0.440 274 S N 0.176 115.880 115.700 0.006 0.000 2.387 274 S HA -0.065 4.406 4.470 0.000 0.000 0.226 274 S C 1.991 176.592 174.600 0.002 0.000 1.026 274 S CA 0.778 58.980 58.200 0.004 0.000 0.972 274 S CB 0.012 63.216 63.200 0.006 0.000 0.814 274 S HN 0.085 nan 8.310 nan 0.000 0.477 275 V N 2.068 121.983 119.914 0.001 0.000 2.343 275 V HA -0.161 3.959 4.120 0.000 0.000 0.247 275 V C 2.816 178.908 176.094 -0.004 0.000 1.051 275 V CA 1.860 64.159 62.300 -0.002 0.000 1.036 275 V CB -1.246 30.574 31.823 -0.005 0.000 0.654 275 V HN 0.599 nan 8.190 nan 0.000 0.451 276 A N -0.409 122.409 122.820 -0.003 0.000 1.930 276 A HA -0.189 4.131 4.320 0.000 0.000 0.217 276 A C 2.380 179.962 177.584 -0.004 0.000 1.175 276 A CA 1.569 53.603 52.037 -0.004 0.000 0.627 276 A CB -0.463 18.536 19.000 -0.002 0.000 0.815 276 A HN 0.484 nan 8.150 nan 0.000 0.443 277 R N -0.049 120.451 120.500 -0.002 0.000 2.092 277 R HA 0.009 4.350 4.340 0.000 0.000 0.231 277 R C 1.461 177.759 176.300 -0.002 0.000 1.119 277 R CA 1.077 57.176 56.100 -0.001 0.000 0.970 277 R CB -0.474 29.827 30.300 0.000 0.000 0.864 277 R HN 0.693 nan 8.270 nan 0.000 0.440 278 E N 0.000 120.199 120.200 -0.002 0.000 2.725 278 E HA 0.000 4.350 4.350 0.000 0.000 0.291 278 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 278 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 278 E HN 0.000 nan 8.360 nan 0.000 0.440