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 1c3x_1_C DATA FIRST_RESID 9 DATA SEQUENCE PPLDDPATDP FLVARAAADH IAQATGVEGH DMALVLGSGW GGAAELLGEV DATA SEQUENCE VAEVPTHEIP GFSXXXXXXX XSVTRSIRVE RADGSVRHAL VLGSRTHLYE DATA SEQUENCE GKGVRAVVHG VRTAAATGAE TLILTNGCGG LNQEWGAGTP VLLSDHINLT DATA SEQUENCE ARSPLEGPTF VDLTDVYSPR LRELAHRVDP TLPEGVYAQF PGPHYETPAE DATA SEQUENCE VRMAGILGAD LVGMSTTLEA IAARHCGLEV LGVSLVTNLA AGISPTPLSH DATA SEQUENCE AEVIEAGQAA GPRISALLAD IAKR 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.270 177.300 -0.051 0.000 1.155 9 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 9 P CB 0.000 31.684 31.700 -0.027 0.000 0.726 10 P HA 0.145 nan 4.420 nan 0.000 0.276 10 P C 0.399 177.639 177.300 -0.099 0.000 1.230 10 P CA -0.468 62.586 63.100 -0.076 0.000 0.776 10 P CB 1.154 32.820 31.700 -0.057 0.000 0.888 11 L N 3.057 124.193 121.223 -0.146 0.000 2.079 11 L HA -0.162 4.185 4.340 0.011 0.000 0.210 11 L C 1.605 178.391 176.870 -0.140 0.000 1.081 11 L CA 1.988 56.720 54.840 -0.180 0.000 0.752 11 L CB -0.990 40.897 42.059 -0.286 0.000 0.896 11 L HN 0.437 nan 8.230 nan 0.000 0.433 12 D N -1.540 118.791 120.400 -0.115 0.000 2.352 12 D HA -0.119 4.528 4.640 0.011 0.000 0.232 12 D C 0.214 176.474 176.300 -0.067 0.000 1.055 12 D CA 0.077 54.025 54.000 -0.087 0.000 0.891 12 D CB -0.567 40.190 40.800 -0.071 0.000 0.897 12 D HN 0.366 nan 8.370 nan 0.000 0.529 13 D N 2.242 122.602 120.400 -0.066 0.000 2.393 13 D HA 0.045 4.692 4.640 0.011 0.000 0.232 13 D C -1.143 175.127 176.300 -0.051 0.000 1.192 13 D CA -2.184 51.787 54.000 -0.050 0.000 0.882 13 D CB 1.704 42.478 40.800 -0.044 0.000 1.038 13 D HN -0.087 nan 8.370 nan 0.000 0.499 14 P HA -0.247 nan 4.420 nan 0.000 0.219 14 P C 0.958 178.236 177.300 -0.036 0.000 1.151 14 P CA 1.169 64.244 63.100 -0.041 0.000 0.850 14 P CB 0.227 31.908 31.700 -0.031 0.000 0.784 15 A N -0.983 121.819 122.820 -0.029 0.000 2.119 15 A HA 0.016 4.343 4.320 0.011 0.000 0.216 15 A C 1.247 178.817 177.584 -0.024 0.000 1.152 15 A CA 0.751 52.776 52.037 -0.021 0.000 0.708 15 A CB -1.318 17.672 19.000 -0.016 0.000 0.805 15 A HN 0.184 nan 8.150 nan 0.000 0.460 16 T N 1.730 116.262 114.554 -0.037 0.000 2.928 16 T HA 0.101 4.458 4.350 0.011 0.000 0.305 16 T C -0.161 174.511 174.700 -0.047 0.000 1.035 16 T CA 0.039 62.114 62.100 -0.042 0.000 1.145 16 T CB 0.506 69.336 68.868 -0.063 0.000 0.963 16 T HN 0.312 nan 8.240 nan 0.000 0.545 17 D N 4.812 125.197 120.400 -0.025 0.000 2.374 17 D HA 0.096 4.742 4.640 0.011 0.000 0.240 17 D C -1.007 175.249 176.300 -0.073 0.000 1.229 17 D CA -2.243 51.752 54.000 -0.008 0.000 0.895 17 D CB 1.289 42.125 40.800 0.061 0.000 1.046 17 D HN 0.219 nan 8.370 nan 0.000 0.498 18 P HA -0.194 nan 4.420 nan 0.000 0.217 18 P C 1.302 178.422 177.300 -0.301 0.000 1.148 18 P CA 1.005 63.907 63.100 -0.329 0.000 0.834 18 P CB 0.010 31.401 31.700 -0.516 0.000 0.783 19 F N -0.448 119.522 119.950 0.034 0.000 2.325 19 F HA -0.032 4.501 4.527 0.010 0.000 0.299 19 F C 2.616 178.440 175.800 0.040 0.000 1.090 19 F CA 0.474 58.499 58.000 0.042 0.000 1.392 19 F CB -1.283 37.737 39.000 0.033 0.000 1.053 19 F HN -0.162 nan 8.300 nan 0.000 0.521 20 L N 0.153 121.478 121.223 0.168 0.000 2.046 20 L HA -0.139 4.207 4.340 0.011 0.000 0.208 20 L C 2.112 179.039 176.870 0.096 0.000 1.077 20 L CA 1.580 56.487 54.840 0.111 0.000 0.747 20 L CB -0.666 41.435 42.059 0.070 0.000 0.896 20 L HN 0.023 nan 8.230 nan 0.000 0.432 21 V N 0.564 120.519 119.914 0.068 0.000 2.720 21 V HA -0.189 3.938 4.120 0.011 0.000 0.256 21 V C 2.880 179.104 176.094 0.218 0.000 1.082 21 V CA 1.260 63.608 62.300 0.081 0.000 1.101 21 V CB -1.081 30.722 31.823 -0.033 0.000 0.693 21 V HN 0.557 nan 8.190 nan 0.000 0.479 22 A N -0.276 122.666 122.820 0.203 0.000 1.898 22 A HA -0.066 4.261 4.320 0.011 0.000 0.214 22 A C 2.424 180.089 177.584 0.135 0.000 1.183 22 A CA 0.798 52.940 52.037 0.176 0.000 0.622 22 A CB -0.350 18.744 19.000 0.157 0.000 0.824 22 A HN 0.357 nan 8.150 nan 0.000 0.444 23 R N -0.235 120.345 120.500 0.134 0.000 2.082 23 R HA -0.175 4.172 4.340 0.011 0.000 0.234 23 R C 2.477 178.837 176.300 0.099 0.000 1.136 23 R CA 1.564 57.725 56.100 0.101 0.000 0.935 23 R CB -0.970 29.384 30.300 0.091 0.000 0.842 23 R HN 0.499 nan 8.270 nan 0.000 0.430 24 A N 1.022 123.905 122.820 0.106 0.000 1.986 24 A HA -0.175 4.152 4.320 0.011 0.000 0.220 24 A C 2.352 180.018 177.584 0.137 0.000 1.171 24 A CA 2.049 54.149 52.037 0.106 0.000 0.640 24 A CB -0.507 18.547 19.000 0.091 0.000 0.811 24 A HN 0.460 nan 8.150 nan 0.000 0.451 25 A N -0.423 122.497 122.820 0.167 0.000 1.897 25 A HA 0.277 4.604 4.320 0.011 0.000 0.215 25 A C 2.495 180.157 177.584 0.131 0.000 1.181 25 A CA 1.723 53.875 52.037 0.193 0.000 0.620 25 A CB -0.973 18.194 19.000 0.278 0.000 0.821 25 A HN 1.068 nan 8.150 nan 0.000 0.443 26 A N 0.046 122.921 122.820 0.092 0.000 1.933 26 A HA -0.182 4.145 4.320 0.011 0.000 0.218 26 A C 1.711 179.334 177.584 0.065 0.000 1.175 26 A CA 1.926 53.997 52.037 0.058 0.000 0.628 26 A CB -0.499 18.531 19.000 0.051 0.000 0.814 26 A HN 0.447 nan 8.150 nan 0.000 0.444 27 D N -1.793 118.655 120.400 0.080 0.000 2.183 27 D HA -0.073 4.574 4.640 0.011 0.000 0.203 27 D C 1.697 178.036 176.300 0.065 0.000 0.969 27 D CA 1.473 55.511 54.000 0.063 0.000 0.842 27 D CB -0.392 40.445 40.800 0.062 0.000 0.957 27 D HN 0.729 nan 8.370 nan 0.000 0.484 28 H N 0.639 119.716 119.070 0.011 0.000 2.299 28 H HA 0.027 4.590 4.556 0.012 0.000 0.302 28 H C 2.153 177.470 175.328 -0.019 0.000 1.078 28 H CA 1.319 57.365 56.048 -0.004 0.000 1.323 28 H CB -0.263 29.495 29.762 -0.006 0.000 1.381 28 H HN 0.008 nan 8.280 nan 0.000 0.498 29 I N 0.337 120.953 120.570 0.076 0.000 2.194 29 I HA -0.322 3.855 4.170 0.011 0.000 0.246 29 I C 2.703 178.811 176.117 -0.014 0.000 1.093 29 I CA 1.156 62.455 61.300 -0.001 0.000 1.355 29 I CB -0.549 37.436 38.000 -0.025 0.000 1.046 29 I HN 0.456 nan 8.210 nan 0.000 0.413 30 A N 1.034 123.859 122.820 0.008 0.000 1.902 30 A HA -0.283 4.044 4.320 0.011 0.000 0.217 30 A C 2.280 179.836 177.584 -0.047 0.000 1.181 30 A CA 2.069 54.110 52.037 0.007 0.000 0.623 30 A CB -0.760 18.244 19.000 0.008 0.000 0.818 30 A HN 0.661 nan 8.150 nan 0.000 0.443 31 Q N -0.893 118.853 119.800 -0.089 0.000 2.096 31 Q HA 0.204 4.551 4.340 0.011 0.000 0.197 31 Q C 1.975 177.888 176.000 -0.146 0.000 0.964 31 Q CA 1.410 57.147 55.803 -0.111 0.000 0.838 31 Q CB -0.556 28.112 28.738 -0.117 0.000 0.906 31 Q HN 0.413 nan 8.270 nan 0.000 0.444 32 A N 1.136 123.814 122.820 -0.238 0.000 2.070 32 A HA -0.131 4.196 4.320 0.011 0.000 0.220 32 A C 2.182 179.707 177.584 -0.097 0.000 1.159 32 A CA 1.716 53.624 52.037 -0.214 0.000 0.656 32 A CB -0.746 18.057 19.000 -0.328 0.000 0.800 32 A HN 0.661 nan 8.150 nan 0.000 0.453 33 T N -5.950 108.569 114.554 -0.059 0.000 2.990 33 T HA 0.421 4.778 4.350 0.011 0.000 0.249 33 T C 1.545 176.232 174.700 -0.022 0.000 1.039 33 T CA 1.067 63.161 62.100 -0.010 0.000 1.036 33 T CB 0.310 69.215 68.868 0.061 0.000 0.994 33 T HN 1.591 nan 8.240 nan 0.000 0.489 34 G N 1.022 109.796 108.800 -0.044 0.000 2.205 34 G HA2 -0.241 3.726 3.960 0.011 0.000 0.261 34 G HA3 -0.241 3.726 3.960 0.011 0.000 0.261 34 G C 0.097 174.941 174.900 -0.094 0.000 0.980 34 G CA 0.063 45.129 45.100 -0.057 0.000 0.632 34 G HN 0.732 nan 8.290 nan 0.000 0.533 35 V N 1.848 121.692 119.914 -0.115 0.000 2.385 35 V HA 0.275 4.401 4.120 0.011 0.000 0.269 35 V C 1.433 177.407 176.094 -0.200 0.000 1.043 35 V CA 0.291 62.428 62.300 -0.271 0.000 0.906 35 V CB 1.331 32.879 31.823 -0.459 0.000 0.995 35 V HN 0.488 nan 8.190 nan 0.000 0.467 36 E N 3.688 123.768 120.200 -0.200 0.000 2.204 36 E HA 0.037 4.394 4.350 0.011 0.000 0.195 36 E C 0.963 177.508 176.600 -0.091 0.000 0.990 36 E CA 0.958 57.288 56.400 -0.117 0.000 0.821 36 E CB 0.282 29.920 29.700 -0.103 0.000 0.750 36 E HN 0.795 nan 8.360 nan 0.000 0.477 37 G N -0.275 108.421 108.800 -0.174 0.000 2.720 37 G HA2 0.402 4.368 3.960 0.011 0.000 0.295 37 G HA3 0.402 4.368 3.960 0.011 0.000 0.295 37 G C -1.748 173.038 174.900 -0.191 0.000 1.437 37 G CA -0.785 44.268 45.100 -0.079 0.000 0.886 37 G HN -0.022 nan 8.290 nan 0.000 0.509 38 H N -0.220 118.838 119.070 -0.020 0.000 2.567 38 H HA 0.460 5.023 4.556 0.012 0.000 0.345 38 H C 0.205 175.554 175.328 0.036 0.000 1.169 38 H CA -0.613 55.451 56.048 0.027 0.000 1.227 38 H CB 2.332 32.109 29.762 0.026 0.000 1.607 38 H HN 0.398 nan 8.280 nan 0.000 0.534 39 D N 0.761 121.247 120.400 0.144 0.000 2.394 39 D HA 0.044 4.691 4.640 0.011 0.000 0.226 39 D C 0.569 176.912 176.300 0.072 0.000 0.990 39 D CA 0.773 54.824 54.000 0.084 0.000 0.902 39 D CB 0.791 41.629 40.800 0.063 0.000 1.038 39 D HN 0.511 nan 8.370 nan 0.000 0.499 40 M N -0.846 118.807 119.600 0.088 0.000 2.664 40 M HA 0.733 5.220 4.480 0.011 0.000 0.279 40 M C -1.956 174.378 176.300 0.056 0.000 1.275 40 M CA -1.020 54.311 55.300 0.052 0.000 0.829 40 M CB 3.228 35.845 32.600 0.030 0.000 1.727 40 M HN -0.209 nan 8.290 nan 0.000 0.459 41 A N 1.757 124.587 122.820 0.017 0.000 2.486 41 A HA 0.851 5.178 4.320 0.011 0.000 0.300 41 A C -1.899 175.670 177.584 -0.024 0.000 1.048 41 A CA -0.636 51.399 52.037 -0.004 0.000 0.696 41 A CB 1.804 20.791 19.000 -0.022 0.000 1.278 41 A HN 0.705 nan 8.150 nan 0.000 0.405 42 L N 1.208 122.413 121.223 -0.030 0.000 2.362 42 L HA 0.662 5.008 4.340 0.011 0.000 0.271 42 L C -0.452 176.384 176.870 -0.057 0.000 1.002 42 L CA -0.575 54.234 54.840 -0.051 0.000 0.818 42 L CB 2.063 44.101 42.059 -0.035 0.000 1.298 42 L HN 0.420 nan 8.230 nan 0.000 0.420 43 V N 4.064 123.922 119.914 -0.092 0.000 2.357 43 V HA 0.412 4.539 4.120 0.011 0.000 0.284 43 V C -0.136 175.889 176.094 -0.115 0.000 1.018 43 V CA -0.548 61.699 62.300 -0.088 0.000 0.841 43 V CB 1.565 33.325 31.823 -0.104 0.000 0.991 43 V HN 0.470 nan 8.190 nan 0.000 0.437 44 L N 5.328 126.528 121.223 -0.039 0.000 2.261 44 L HA 0.574 4.920 4.340 0.011 0.000 0.289 44 L C 1.051 177.956 176.870 0.060 0.000 1.059 44 L CA 0.048 54.903 54.840 0.025 0.000 0.816 44 L CB 0.950 43.075 42.059 0.111 0.000 1.191 44 L HN 0.761 nan 8.230 nan 0.000 0.431 45 G N 1.770 110.593 108.800 0.038 0.000 2.543 45 G HA2 0.225 4.192 3.960 0.011 0.000 0.267 45 G HA3 0.225 4.192 3.960 0.011 0.000 0.267 45 G C -0.261 174.860 174.900 0.369 0.000 1.406 45 G CA -0.522 44.670 45.100 0.154 0.000 1.048 45 G HN 0.524 nan 8.290 nan 0.000 0.548 46 S N -0.282 115.628 115.700 0.351 0.000 2.589 46 S HA 0.392 4.869 4.470 0.011 0.000 0.306 46 S C 1.248 176.023 174.600 0.292 0.000 1.221 46 S CA 0.846 59.228 58.200 0.304 0.000 1.159 46 S CB 0.177 63.541 63.200 0.274 0.000 0.990 46 S HN 1.898 nan 8.310 nan 0.000 0.514 47 G N 2.877 111.774 108.800 0.163 0.000 2.195 47 G HA2 -0.211 3.756 3.960 0.011 0.000 0.224 47 G HA3 -0.211 3.756 3.960 0.011 0.000 0.224 47 G C 0.181 174.953 174.900 -0.214 0.000 0.990 47 G CA -0.322 44.745 45.100 -0.054 0.000 0.639 47 G HN 0.708 nan 8.290 nan 0.000 0.514 48 W N 1.387 122.706 121.300 0.032 0.000 3.239 48 W HA 0.500 5.167 4.660 0.012 0.000 0.348 48 W C 2.028 178.559 176.519 0.021 0.000 1.183 48 W CA 0.178 57.535 57.345 0.020 0.000 1.819 48 W CB 0.035 29.503 29.460 0.015 0.000 1.091 48 W HN 0.306 nan 8.180 nan 0.000 0.629 49 G N 0.969 109.870 108.800 0.168 0.000 2.547 49 G HA2 -0.251 3.716 3.960 0.011 0.000 0.221 49 G HA3 -0.251 3.716 3.960 0.011 0.000 0.221 49 G C 1.577 176.531 174.900 0.091 0.000 1.140 49 G CA 1.337 46.508 45.100 0.118 0.000 0.760 49 G HN 0.398 nan 8.290 nan 0.000 0.583 50 G N -0.512 108.326 108.800 0.064 0.000 3.575 50 G HA2 0.439 4.406 3.960 0.011 0.000 0.273 50 G HA3 0.439 4.406 3.960 0.011 0.000 0.273 50 G C 1.246 176.182 174.900 0.060 0.000 1.053 50 G CA 0.935 46.065 45.100 0.049 0.000 0.803 50 G HN 0.571 nan 8.290 nan 0.000 0.528 51 A N 0.140 123.027 122.820 0.111 0.000 2.239 51 A HA 0.499 4.825 4.320 0.011 0.000 0.209 51 A C 2.049 179.715 177.584 0.136 0.000 1.171 51 A CA 1.399 53.530 52.037 0.156 0.000 0.768 51 A CB 0.025 19.253 19.000 0.381 0.000 0.790 51 A HN 0.674 nan 8.150 nan 0.000 0.478 52 A N -0.951 121.929 122.820 0.099 0.000 2.503 52 A HA 0.349 4.676 4.320 0.011 0.000 0.263 52 A C 1.205 178.818 177.584 0.048 0.000 1.258 52 A CA 0.021 52.101 52.037 0.071 0.000 0.936 52 A CB 0.079 19.116 19.000 0.062 0.000 1.070 52 A HN 0.234 nan 8.150 nan 0.000 0.522 53 E N 0.290 120.516 120.200 0.043 0.000 2.274 53 E HA -0.010 4.346 4.350 0.011 0.000 0.194 53 E C 1.157 177.770 176.600 0.022 0.000 0.996 53 E CA 0.766 57.184 56.400 0.029 0.000 0.840 53 E CB -0.079 29.636 29.700 0.024 0.000 0.772 53 E HN 0.686 nan 8.360 nan 0.000 0.491 54 L N 0.138 121.376 121.223 0.024 0.000 2.728 54 L HA 0.134 4.481 4.340 0.011 0.000 0.238 54 L C 1.721 178.600 176.870 0.015 0.000 1.143 54 L CA -0.229 54.621 54.840 0.017 0.000 0.937 54 L CB 0.027 42.095 42.059 0.015 0.000 1.225 54 L HN 0.039 nan 8.230 nan 0.000 0.507 55 L N 0.517 121.752 121.223 0.020 0.000 2.042 55 L HA -0.007 4.340 4.340 0.011 0.000 0.210 55 L C 1.219 178.089 176.870 0.000 0.000 1.076 55 L CA 2.050 56.899 54.840 0.014 0.000 0.749 55 L CB -0.314 41.757 42.059 0.020 0.000 0.893 55 L HN 0.373 nan 8.230 nan 0.000 0.432 56 G N -2.519 106.281 108.800 -0.000 0.000 2.512 56 G HA2 0.029 3.996 3.960 0.011 0.000 0.181 56 G HA3 0.029 3.996 3.960 0.011 0.000 0.181 56 G C -1.266 173.630 174.900 -0.006 0.000 1.173 56 G CA -0.456 44.638 45.100 -0.011 0.000 0.988 56 G HN -0.087 nan 8.290 nan 0.000 0.485 57 E N 0.285 120.477 120.200 -0.012 0.000 2.174 57 E HA 0.496 4.853 4.350 0.011 0.000 0.282 57 E C -0.440 176.164 176.600 0.007 0.000 0.992 57 E CA -0.455 55.942 56.400 -0.004 0.000 0.803 57 E CB 1.623 31.318 29.700 -0.008 0.000 1.090 57 E HN 0.231 nan 8.360 nan 0.000 0.396 58 V N 6.085 126.008 119.914 0.015 0.000 2.397 58 V HA -0.029 4.098 4.120 0.011 0.000 0.262 58 V C 1.234 177.345 176.094 0.028 0.000 1.047 58 V CA 0.025 62.340 62.300 0.025 0.000 1.003 58 V CB 0.868 32.705 31.823 0.023 0.000 1.037 58 V HN 0.648 nan 8.190 nan 0.000 0.480 59 V N 4.110 124.049 119.914 0.043 0.000 2.871 59 V HA 0.258 4.384 4.120 0.011 0.000 0.256 59 V C 0.932 177.050 176.094 0.040 0.000 1.082 59 V CA 1.464 63.792 62.300 0.047 0.000 1.105 59 V CB -0.214 31.656 31.823 0.078 0.000 0.713 59 V HN 0.972 nan 8.190 nan 0.000 0.473 60 A N -0.407 122.439 122.820 0.044 0.000 2.594 60 A HA 0.659 4.986 4.320 0.011 0.000 0.296 60 A C -1.155 176.444 177.584 0.025 0.000 1.056 60 A CA -0.657 51.398 52.037 0.030 0.000 0.693 60 A CB 1.153 20.171 19.000 0.029 0.000 1.278 60 A HN 0.229 nan 8.150 nan 0.000 0.408 61 E N 1.021 121.229 120.200 0.014 0.000 2.216 61 E HA 0.510 4.867 4.350 0.011 0.000 0.260 61 E C -1.266 175.334 176.600 0.001 0.000 0.880 61 E CA -0.781 55.624 56.400 0.008 0.000 0.765 61 E CB 2.383 32.091 29.700 0.014 0.000 1.174 61 E HN 0.394 nan 8.360 nan 0.000 0.417 62 V N 4.158 124.063 119.914 -0.014 0.000 2.370 62 V HA 0.296 4.422 4.120 0.011 0.000 0.283 62 V C -2.030 174.044 176.094 -0.033 0.000 1.023 62 V CA -2.205 60.084 62.300 -0.019 0.000 0.857 62 V CB 1.096 32.903 31.823 -0.027 0.000 0.985 62 V HN 0.564 nan 8.190 nan 0.000 0.443 63 P HA 0.059 nan 4.420 nan 0.000 0.263 63 P C 0.788 178.029 177.300 -0.098 0.000 1.195 63 P CA 0.249 63.360 63.100 0.018 0.000 0.762 63 P CB 0.929 32.685 31.700 0.093 0.000 0.799 64 T N 2.289 116.819 114.554 -0.039 0.000 2.708 64 T HA -0.183 4.173 4.350 0.011 0.000 0.266 64 T C 1.596 176.216 174.700 -0.133 0.000 1.037 64 T CA 1.685 63.686 62.100 -0.165 0.000 1.146 64 T CB -1.064 67.743 68.868 -0.103 0.000 0.865 64 T HN 0.639 nan 8.240 nan 0.000 0.435 65 H N 1.036 120.098 119.070 -0.013 0.000 2.561 65 H HA 0.061 4.624 4.556 0.011 0.000 0.289 65 H C 1.463 176.790 175.328 -0.002 0.000 1.054 65 H CA 1.069 57.137 56.048 0.032 0.000 1.210 65 H CB -0.274 29.507 29.762 0.030 0.000 1.353 65 H HN 0.499 nan 8.280 nan 0.000 0.601 66 E N 0.388 120.261 120.200 -0.544 0.000 2.489 66 E HA 0.249 4.605 4.350 0.011 0.000 0.204 66 E C 0.064 176.364 176.600 -0.500 0.000 1.006 66 E CA -0.233 55.868 56.400 -0.498 0.000 0.936 66 E CB 0.534 29.951 29.700 -0.473 0.000 1.002 66 E HN 0.382 nan 8.360 nan 0.000 0.488 67 I N 2.498 122.840 120.570 -0.381 0.000 2.365 67 I HA 0.238 4.415 4.170 0.011 0.000 0.291 67 I C -2.218 173.913 176.117 0.022 0.000 1.004 67 I CA -2.518 58.567 61.300 -0.358 0.000 1.311 67 I CB 1.112 38.879 38.000 -0.387 0.000 1.401 67 I HN -0.168 nan 8.210 nan 0.000 0.491 68 P HA -0.079 nan 4.420 nan 0.000 0.263 68 P C 0.852 178.309 177.300 0.260 0.000 1.168 68 P CA 1.173 64.332 63.100 0.100 0.000 0.759 68 P CB 0.446 32.196 31.700 0.083 0.000 0.782 69 G N 0.916 109.729 108.800 0.023 0.000 2.234 69 G HA2 -0.298 3.669 3.960 0.011 0.000 0.260 69 G HA3 -0.298 3.669 3.960 0.011 0.000 0.260 69 G C 0.264 174.929 174.900 -0.393 0.000 0.987 69 G CA -0.208 44.693 45.100 -0.333 0.000 0.625 69 G HN 0.386 nan 8.290 nan 0.000 0.532 70 F N 1.269 121.205 119.950 -0.023 0.000 2.190 70 F HA 0.659 5.194 4.527 0.015 0.000 0.286 70 F C 1.474 177.274 175.800 0.001 0.000 1.025 70 F CA 0.813 58.831 58.000 0.029 0.000 1.135 70 F CB 0.496 39.539 39.000 0.071 0.000 1.748 70 F HN 1.195 nan 8.300 nan 0.000 0.542 81 V N 3.074 123.006 119.914 0.031 0.000 2.588 81 V HA 0.748 4.875 4.120 0.011 0.000 0.304 81 V C -1.176 174.902 176.094 -0.027 0.000 1.042 81 V CA 0.051 62.355 62.300 0.008 0.000 0.877 81 V CB 1.728 33.563 31.823 0.021 0.000 0.996 81 V HN 0.518 nan 8.190 nan 0.000 0.425 82 T N 7.369 121.882 114.554 -0.068 0.000 2.795 82 T HA 0.570 4.927 4.350 0.011 0.000 0.282 82 T C -0.257 174.408 174.700 -0.058 0.000 0.980 82 T CA -0.392 61.649 62.100 -0.099 0.000 1.012 82 T CB 0.805 69.552 68.868 -0.202 0.000 0.936 82 T HN 0.664 nan 8.240 nan 0.000 0.457 83 R N 1.410 121.888 120.500 -0.036 0.000 2.532 83 R HA 0.616 4.963 4.340 0.011 0.000 0.295 83 R C -0.343 175.975 176.300 0.030 0.000 0.968 83 R CA -0.633 55.467 56.100 0.001 0.000 0.916 83 R CB 1.635 31.944 30.300 0.016 0.000 1.124 83 R HN 0.533 nan 8.270 nan 0.000 0.463 84 S N 3.547 119.296 115.700 0.081 0.000 2.498 84 S HA 0.496 4.972 4.470 0.011 0.000 0.324 84 S C -0.526 174.157 174.600 0.137 0.000 1.071 84 S CA -0.632 57.684 58.200 0.193 0.000 1.113 84 S CB 0.282 63.632 63.200 0.250 0.000 0.976 84 S HN 0.423 nan 8.310 nan 0.000 0.462 85 I N 4.532 125.179 120.570 0.129 0.000 2.465 85 I HA 0.462 4.639 4.170 0.011 0.000 0.291 85 I C 0.250 176.364 176.117 -0.006 0.000 1.014 85 I CA -0.848 60.486 61.300 0.057 0.000 1.093 85 I CB 1.918 39.940 38.000 0.037 0.000 1.267 85 I HN 0.408 nan 8.210 nan 0.000 0.431 86 R N 4.333 124.795 120.500 -0.063 0.000 2.298 86 R HA 0.501 4.848 4.340 0.011 0.000 0.310 86 R C -1.033 175.180 176.300 -0.145 0.000 1.068 86 R CA -0.372 55.604 56.100 -0.208 0.000 0.957 86 R CB 1.310 31.520 30.300 -0.151 0.000 1.003 86 R HN 0.349 nan 8.270 nan 0.000 0.454 87 V N 3.616 123.423 119.914 -0.179 0.000 2.384 87 V HA 0.160 4.287 4.120 0.011 0.000 0.287 87 V C 0.023 176.055 176.094 -0.103 0.000 1.020 87 V CA -0.627 61.611 62.300 -0.103 0.000 0.850 87 V CB 1.493 33.271 31.823 -0.076 0.000 0.987 87 V HN 0.715 nan 8.190 nan 0.000 0.436 88 E N 4.973 125.132 120.200 -0.069 0.000 2.229 88 E HA 0.416 4.773 4.350 0.011 0.000 0.283 88 E C -0.201 176.375 176.600 -0.040 0.000 1.030 88 E CA -0.524 55.842 56.400 -0.055 0.000 0.836 88 E CB 0.887 30.563 29.700 -0.041 0.000 1.068 88 E HN 0.559 nan 8.360 nan 0.000 0.401 89 R N 2.017 122.495 120.500 -0.037 0.000 2.607 89 R HA 0.395 4.742 4.340 0.011 0.000 0.261 89 R C 0.956 177.245 176.300 -0.018 0.000 1.051 89 R CA -0.039 56.046 56.100 -0.025 0.000 1.110 89 R CB 0.822 31.107 30.300 -0.025 0.000 1.158 89 R HN 0.639 nan 8.270 nan 0.000 0.543 90 A N 1.186 123.998 122.820 -0.013 0.000 1.883 90 A HA -0.217 4.110 4.320 0.011 0.000 0.217 90 A C 1.298 178.877 177.584 -0.009 0.000 1.186 90 A CA 2.169 54.200 52.037 -0.009 0.000 0.624 90 A CB -0.662 18.334 19.000 -0.006 0.000 0.822 90 A HN 0.872 nan 8.150 nan 0.000 0.444 91 D N -1.916 118.478 120.400 -0.009 0.000 2.332 91 D HA 0.291 4.937 4.640 0.011 0.000 0.244 91 D C 1.145 177.439 176.300 -0.010 0.000 1.136 91 D CA 1.002 54.997 54.000 -0.008 0.000 0.884 91 D CB -0.650 40.145 40.800 -0.007 0.000 0.906 91 D HN 0.803 nan 8.370 nan 0.000 0.520 92 G N 0.024 108.816 108.800 -0.013 0.000 2.304 92 G HA2 -0.347 3.619 3.960 0.011 0.000 0.252 92 G HA3 -0.347 3.619 3.960 0.011 0.000 0.252 92 G C 0.639 175.527 174.900 -0.019 0.000 1.014 92 G CA 0.633 45.724 45.100 -0.015 0.000 0.619 92 G HN 0.854 nan 8.290 nan 0.000 0.525 93 S N -0.305 115.385 115.700 -0.018 0.000 2.606 93 S HA 0.657 5.134 4.470 0.011 0.000 0.257 93 S C 0.457 175.035 174.600 -0.037 0.000 1.327 93 S CA 0.303 58.491 58.200 -0.020 0.000 0.984 93 S CB 1.798 64.990 63.200 -0.013 0.000 0.941 93 S HN 1.973 nan 8.310 nan 0.000 0.576 94 V N -2.298 117.588 119.914 -0.047 0.000 3.040 94 V HA 0.849 4.976 4.120 0.011 0.000 0.312 94 V C -0.944 175.077 176.094 -0.121 0.000 1.115 94 V CA -1.193 61.044 62.300 -0.105 0.000 0.998 94 V CB 1.890 33.620 31.823 -0.155 0.000 1.042 94 V HN 0.932 nan 8.190 nan 0.000 0.433 95 R N 0.578 120.963 120.500 -0.191 0.000 2.807 95 R HA 0.586 4.932 4.340 0.011 0.000 0.276 95 R C -1.500 174.605 176.300 -0.324 0.000 0.979 95 R CA -0.665 55.353 56.100 -0.137 0.000 0.928 95 R CB 1.874 32.140 30.300 -0.056 0.000 1.191 95 R HN 1.020 nan 8.270 nan 0.000 0.471 96 H N -0.246 118.794 119.070 -0.051 0.000 2.481 96 H HA 0.545 5.107 4.556 0.011 0.000 0.333 96 H C -0.433 174.925 175.328 0.050 0.000 1.066 96 H CA -0.379 55.632 56.048 -0.061 0.000 1.209 96 H CB 1.832 31.440 29.762 -0.256 0.000 1.445 96 H HN 0.676 nan 8.280 nan 0.000 0.488 97 A N 4.284 127.205 122.820 0.168 0.000 2.271 97 A HA 0.359 4.685 4.320 0.011 0.000 0.317 97 A C -0.498 177.228 177.584 0.238 0.000 1.245 97 A CA -0.716 51.420 52.037 0.165 0.000 0.857 97 A CB 0.441 19.482 19.000 0.068 0.000 1.175 97 A HN 0.747 nan 8.150 nan 0.000 0.512 98 L N 4.531 125.854 121.223 0.167 0.000 2.268 98 L HA 0.367 4.714 4.340 0.011 0.000 0.289 98 L C -0.933 175.912 176.870 -0.041 0.000 1.064 98 L CA -0.416 54.388 54.840 -0.061 0.000 0.824 98 L CB 0.928 42.784 42.059 -0.339 0.000 1.202 98 L HN 0.468 nan 8.230 nan 0.000 0.433 99 V N 6.237 126.137 119.914 -0.023 0.000 2.334 99 V HA 0.159 4.286 4.120 0.011 0.000 0.267 99 V C 0.350 176.420 176.094 -0.041 0.000 1.040 99 V CA -0.709 61.580 62.300 -0.018 0.000 0.866 99 V CB 1.222 33.050 31.823 0.008 0.000 1.019 99 V HN 0.526 nan 8.190 nan 0.000 0.468 100 L N 5.059 126.257 121.223 -0.042 0.000 2.499 100 L HA 0.356 4.702 4.340 0.011 0.000 0.273 100 L C 1.237 178.096 176.870 -0.018 0.000 1.195 100 L CA 1.268 56.084 54.840 -0.040 0.000 0.882 100 L CB 0.324 42.383 42.059 -0.001 0.000 1.133 100 L HN 0.744 nan 8.230 nan 0.000 0.483 101 G N 1.677 110.454 108.800 -0.039 0.000 2.504 101 G HA2 0.454 4.420 3.960 0.011 0.000 0.257 101 G HA3 0.454 4.420 3.960 0.011 0.000 0.257 101 G C 0.377 175.304 174.900 0.045 0.000 1.451 101 G CA 0.246 45.344 45.100 -0.003 0.000 1.059 101 G HN 0.726 nan 8.290 nan 0.000 0.550 102 S N -1.206 114.536 115.700 0.070 0.000 3.711 102 S HA -0.286 4.191 4.470 0.011 0.000 0.625 102 S C 0.623 175.264 174.600 0.068 0.000 2.458 102 S CA 2.197 60.458 58.200 0.102 0.000 4.059 102 S CB -0.740 62.572 63.200 0.185 0.000 0.257 102 S HN 1.685 nan 8.310 nan 0.000 0.974 103 R N 0.128 120.661 120.500 0.054 0.000 6.887 103 R HA -0.026 4.321 4.340 0.011 0.000 0.262 103 R C -1.884 174.348 176.300 -0.113 0.000 0.791 103 R CA 0.661 56.729 56.100 -0.053 0.000 1.714 103 R CB -1.242 28.991 30.300 -0.112 0.000 1.334 103 R HN 0.649 nan 8.270 nan 0.000 0.826 104 T N 4.692 119.168 114.554 -0.130 0.000 2.749 104 T HA 0.352 4.709 4.350 0.011 0.000 0.287 104 T C -0.422 174.133 174.700 -0.242 0.000 0.970 104 T CA -0.327 61.699 62.100 -0.124 0.000 0.980 104 T CB 0.557 69.380 68.868 -0.075 0.000 0.924 104 T HN 0.414 nan 8.240 nan 0.000 0.456 105 H N 1.607 120.512 119.070 -0.275 0.000 2.505 105 H HA 0.291 4.852 4.556 0.010 0.000 0.355 105 H C 1.233 176.333 175.328 -0.380 0.000 1.179 105 H CA -0.818 54.947 56.048 -0.471 0.000 1.343 105 H CB 0.800 29.843 29.762 -1.198 0.000 1.501 105 H HN 0.348 nan 8.280 nan 0.000 0.569 106 L N 1.826 122.971 121.223 -0.130 0.000 2.079 106 L HA -0.232 4.115 4.340 0.011 0.000 0.210 106 L C 1.714 178.589 176.870 0.009 0.000 1.081 106 L CA 1.729 56.544 54.840 -0.041 0.000 0.752 106 L CB -0.362 41.708 42.059 0.019 0.000 0.896 106 L HN 0.827 nan 8.230 nan 0.000 0.433 107 Y N -0.325 120.041 120.300 0.109 0.000 2.352 107 Y HA -0.130 4.426 4.550 0.009 0.000 0.292 107 Y C 2.049 177.982 175.900 0.054 0.000 1.136 107 Y CA 0.479 58.618 58.100 0.065 0.000 1.227 107 Y CB -1.408 37.070 38.460 0.030 0.000 0.991 107 Y HN 0.213 nan 8.280 nan 0.000 0.545 108 E N 0.789 121.131 120.200 0.237 0.000 2.455 108 E HA -0.040 4.317 4.350 0.011 0.000 0.202 108 E C 1.820 178.496 176.600 0.127 0.000 1.045 108 E CA 0.751 57.287 56.400 0.226 0.000 0.872 108 E CB -0.555 29.217 29.700 0.120 0.000 0.792 108 E HN 0.793 nan 8.360 nan 0.000 0.542 109 G N 1.266 110.125 108.800 0.099 0.000 2.168 109 G HA2 -0.382 3.585 3.960 0.011 0.000 0.263 109 G HA3 -0.382 3.585 3.960 0.011 0.000 0.263 109 G C 0.824 175.739 174.900 0.024 0.000 0.977 109 G CA 0.797 45.932 45.100 0.059 0.000 0.659 109 G HN 0.299 nan 8.290 nan 0.000 0.533 110 K N 0.268 120.674 120.400 0.009 0.000 2.432 110 K HA 0.403 4.730 4.320 0.011 0.000 0.196 110 K C 1.375 177.951 176.600 -0.041 0.000 1.038 110 K CA 0.661 56.936 56.287 -0.019 0.000 0.986 110 K CB 0.038 32.519 32.500 -0.031 0.000 0.782 110 K HN 1.534 nan 8.250 nan 0.000 0.485 111 G N -0.256 108.524 108.800 -0.034 0.000 2.617 111 G HA2 -0.199 3.768 3.960 0.011 0.000 0.686 111 G HA3 -0.199 3.768 3.960 0.011 0.000 0.686 111 G C 0.093 174.957 174.900 -0.060 0.000 1.214 111 G CA -0.479 44.593 45.100 -0.047 0.000 0.796 111 G HN -0.087 nan 8.290 nan 0.000 0.654 112 V N 1.582 121.462 119.914 -0.058 0.000 2.626 112 V HA -0.083 4.044 4.120 0.011 0.000 0.252 112 V C 2.827 178.868 176.094 -0.088 0.000 1.067 112 V CA 2.956 65.218 62.300 -0.063 0.000 1.081 112 V CB -0.504 31.288 31.823 -0.052 0.000 0.686 112 V HN 0.741 nan 8.190 nan 0.000 0.468 113 R N 0.203 120.637 120.500 -0.110 0.000 2.091 113 R HA -0.095 4.252 4.340 0.011 0.000 0.238 113 R C 2.274 178.482 176.300 -0.153 0.000 1.136 113 R CA 1.645 57.657 56.100 -0.147 0.000 0.959 113 R CB -0.575 29.621 30.300 -0.173 0.000 0.856 113 R HN 0.582 nan 8.270 nan 0.000 0.437 114 A N 0.069 122.797 122.820 -0.154 0.000 2.168 114 A HA -0.015 4.312 4.320 0.011 0.000 0.215 114 A C 2.071 179.579 177.584 -0.127 0.000 1.152 114 A CA 0.742 52.675 52.037 -0.173 0.000 0.716 114 A CB 0.009 18.915 19.000 -0.155 0.000 0.794 114 A HN 0.118 nan 8.150 nan 0.000 0.465 115 V N -0.196 119.655 119.914 -0.104 0.000 2.488 115 V HA -0.123 4.004 4.120 0.011 0.000 0.246 115 V C 2.037 178.081 176.094 -0.083 0.000 1.046 115 V CA 1.871 64.112 62.300 -0.097 0.000 1.053 115 V CB 0.034 31.807 31.823 -0.084 0.000 0.679 115 V HN 0.590 nan 8.190 nan 0.000 0.458 116 V N -2.825 117.047 119.914 -0.070 0.000 3.271 116 V HA 0.278 4.405 4.120 0.011 0.000 0.327 116 V C 1.819 177.891 176.094 -0.036 0.000 1.389 116 V CA 0.378 62.649 62.300 -0.049 0.000 1.156 116 V CB -0.688 31.113 31.823 -0.036 0.000 1.103 116 V HN 0.535 nan 8.190 nan 0.000 0.453 117 H N 2.279 121.230 119.070 -0.198 0.000 2.389 117 H HA 0.127 4.689 4.556 0.011 0.000 0.299 117 H C 2.094 177.323 175.328 -0.165 0.000 1.081 117 H CA 2.006 57.895 56.048 -0.264 0.000 1.345 117 H CB -0.311 29.157 29.762 -0.489 0.000 1.393 117 H HN 0.413 nan 8.280 nan 0.000 0.520 118 G N 0.221 108.925 108.800 -0.160 0.000 2.514 118 G HA2 -0.274 3.693 3.960 0.011 0.000 0.217 118 G HA3 -0.274 3.693 3.960 0.011 0.000 0.217 118 G C 1.888 176.762 174.900 -0.044 0.000 1.198 118 G CA 1.527 46.622 45.100 -0.009 0.000 0.780 118 G HN 0.380 nan 8.290 nan 0.000 0.565 119 V N 0.851 120.742 119.914 -0.038 0.000 2.255 119 V HA -0.226 3.901 4.120 0.011 0.000 0.247 119 V C 2.976 179.068 176.094 -0.005 0.000 1.051 119 V CA 2.347 64.637 62.300 -0.017 0.000 1.018 119 V CB -0.509 31.313 31.823 -0.001 0.000 0.641 119 V HN 0.344 nan 8.190 nan 0.000 0.445 120 R N -0.562 119.939 120.500 0.000 0.000 2.152 120 R HA -0.120 4.227 4.340 0.011 0.000 0.232 120 R C 2.307 178.612 176.300 0.008 0.000 1.117 120 R CA 1.744 57.881 56.100 0.061 0.000 0.981 120 R CB -0.571 29.798 30.300 0.115 0.000 0.870 120 R HN 0.522 nan 8.270 nan 0.000 0.451 121 T N 0.750 115.240 114.554 -0.107 0.000 2.812 121 T HA -0.062 4.295 4.350 0.011 0.000 0.264 121 T C 1.961 176.639 174.700 -0.037 0.000 1.042 121 T CA 1.183 63.231 62.100 -0.088 0.000 1.140 121 T CB -0.169 68.628 68.868 -0.117 0.000 0.870 121 T HN 0.353 nan 8.240 nan 0.000 0.445 122 A N 1.949 124.746 122.820 -0.039 0.000 1.851 122 A HA 0.035 4.362 4.320 0.011 0.000 0.216 122 A C 2.700 180.280 177.584 -0.005 0.000 1.195 122 A CA 2.130 54.145 52.037 -0.036 0.000 0.622 122 A CB -1.409 17.574 19.000 -0.029 0.000 0.831 122 A HN 0.502 nan 8.150 nan 0.000 0.444 123 A N -0.361 122.462 122.820 0.006 0.000 1.958 123 A HA 0.040 4.366 4.320 0.011 0.000 0.221 123 A C 2.441 180.034 177.584 0.015 0.000 1.178 123 A CA 2.493 54.537 52.037 0.011 0.000 0.642 123 A CB -1.034 17.976 19.000 0.016 0.000 0.816 123 A HN 1.274 nan 8.150 nan 0.000 0.453 124 A N -0.645 122.191 122.820 0.027 0.000 2.121 124 A HA 0.020 4.346 4.320 0.011 0.000 0.218 124 A C 2.175 179.778 177.584 0.032 0.000 1.154 124 A CA 2.014 54.071 52.037 0.033 0.000 0.679 124 A CB -1.022 18.012 19.000 0.055 0.000 0.795 124 A HN 0.816 nan 8.150 nan 0.000 0.458 125 T N -4.904 109.671 114.554 0.034 0.000 3.129 125 T HA 0.397 4.754 4.350 0.011 0.000 0.251 125 T C 1.363 176.110 174.700 0.078 0.000 1.117 125 T CA 1.104 63.245 62.100 0.068 0.000 1.034 125 T CB 0.154 69.068 68.868 0.078 0.000 0.968 125 T HN 1.563 nan 8.240 nan 0.000 0.526 126 G N 1.049 109.876 108.800 0.045 0.000 2.176 126 G HA2 -0.010 3.957 3.960 0.011 0.000 0.232 126 G HA3 -0.010 3.957 3.960 0.011 0.000 0.232 126 G C 0.367 175.290 174.900 0.039 0.000 0.986 126 G CA -0.175 44.944 45.100 0.033 0.000 0.643 126 G HN 1.152 nan 8.290 nan 0.000 0.522 127 A N 0.166 123.019 122.820 0.056 0.000 2.520 127 A HA 0.533 4.860 4.320 0.011 0.000 0.235 127 A C 1.088 178.684 177.584 0.019 0.000 1.065 127 A CA 1.384 53.452 52.037 0.051 0.000 0.764 127 A CB 0.155 19.183 19.000 0.047 0.000 1.002 127 A HN 0.575 nan 8.150 nan 0.000 0.502 128 E N 0.270 120.478 120.200 0.013 0.000 2.485 128 E HA 0.084 4.441 4.350 0.011 0.000 0.213 128 E C -0.352 176.243 176.600 -0.008 0.000 0.923 128 E CA 0.277 56.676 56.400 -0.002 0.000 1.054 128 E CB 0.669 30.367 29.700 -0.004 0.000 1.077 128 E HN 0.596 nan 8.360 nan 0.000 0.509 129 T N 1.788 116.340 114.554 -0.003 0.000 2.841 129 T HA 0.487 4.844 4.350 0.011 0.000 0.283 129 T C -1.066 173.627 174.700 -0.013 0.000 1.000 129 T CA -0.457 61.636 62.100 -0.010 0.000 0.977 129 T CB 1.822 70.686 68.868 -0.007 0.000 0.979 129 T HN -0.021 nan 8.240 nan 0.000 0.446 130 L N 4.342 125.550 121.223 -0.024 0.000 2.409 130 L HA 0.624 4.971 4.340 0.011 0.000 0.272 130 L C -1.397 175.446 176.870 -0.045 0.000 0.980 130 L CA -0.912 53.909 54.840 -0.032 0.000 0.826 130 L CB 1.206 43.246 42.059 -0.033 0.000 1.268 130 L HN 0.670 nan 8.230 nan 0.000 0.407 131 I N 6.071 126.604 120.570 -0.063 0.000 2.328 131 I HA 0.302 4.479 4.170 0.011 0.000 0.287 131 I C -0.445 175.582 176.117 -0.149 0.000 1.012 131 I CA -0.434 60.806 61.300 -0.100 0.000 1.195 131 I CB 1.480 39.414 38.000 -0.110 0.000 1.350 131 I HN 0.423 nan 8.210 nan 0.000 0.464 132 L N 6.895 128.023 121.223 -0.157 0.000 2.264 132 L HA 0.466 4.813 4.340 0.011 0.000 0.289 132 L C 0.352 177.012 176.870 -0.351 0.000 1.044 132 L CA -0.293 54.427 54.840 -0.200 0.000 0.807 132 L CB 1.528 43.517 42.059 -0.116 0.000 1.192 132 L HN 0.622 nan 8.230 nan 0.000 0.425 133 T N 0.385 114.642 114.554 -0.494 0.000 2.924 133 T HA 0.645 5.002 4.350 0.011 0.000 0.291 133 T C -0.652 173.713 174.700 -0.559 0.000 1.045 133 T CA -0.889 60.691 62.100 -0.866 0.000 1.015 133 T CB 2.422 70.244 68.868 -1.743 0.000 1.103 133 T HN 0.791 nan 8.240 nan 0.000 0.496 134 N N -0.802 117.676 118.700 -0.370 0.000 3.046 134 N HA 0.488 5.235 4.740 0.011 0.000 0.243 134 N C -1.031 174.702 175.510 0.371 0.000 1.452 134 N CA -1.322 51.753 53.050 0.042 0.000 0.882 134 N CB 1.287 39.780 38.487 0.010 0.000 1.425 134 N HN 0.948 nan 8.380 nan 0.000 0.517 135 G N -0.569 108.449 108.800 0.364 0.000 2.420 135 G HA2 0.709 4.676 3.960 0.011 0.000 0.331 135 G HA3 0.709 4.676 3.960 0.011 0.000 0.331 135 G C -0.199 174.864 174.900 0.273 0.000 1.168 135 G CA -0.512 44.784 45.100 0.327 0.000 0.936 135 G HN 1.067 nan 8.290 nan 0.000 0.479 136 C N -0.445 118.984 119.300 0.215 0.000 3.336 136 C HA 0.976 5.443 4.460 0.011 0.000 0.339 136 C C 0.534 175.553 174.990 0.048 0.000 1.468 136 C CA -0.364 58.747 59.018 0.155 0.000 1.287 136 C CB 1.349 29.250 27.740 0.268 0.000 1.682 136 C HN 1.137 nan 8.230 nan 0.000 0.451 137 G N -0.304 108.472 108.800 -0.040 0.000 2.412 137 G HA2 0.657 4.624 3.960 0.011 0.000 0.318 137 G HA3 0.657 4.624 3.960 0.011 0.000 0.318 137 G C -0.101 174.806 174.900 0.011 0.000 1.146 137 G CA 0.055 45.115 45.100 -0.066 0.000 0.882 137 G HN 1.561 nan 8.290 nan 0.000 0.501 138 G N -0.448 108.378 108.800 0.043 0.000 2.400 138 G HA2 0.473 4.439 3.960 0.011 0.000 0.333 138 G HA3 0.473 4.439 3.960 0.011 0.000 0.333 138 G C 0.101 175.009 174.900 0.013 0.000 1.143 138 G CA -0.557 44.602 45.100 0.097 0.000 0.914 138 G HN 0.414 nan 8.290 nan 0.000 0.480 139 L N 0.821 122.034 121.223 -0.015 0.000 2.554 139 L HA 0.257 4.603 4.340 0.011 0.000 0.225 139 L C 0.944 177.705 176.870 -0.181 0.000 1.104 139 L CA 0.008 54.800 54.840 -0.081 0.000 0.866 139 L CB -0.143 41.881 42.059 -0.058 0.000 1.047 139 L HN 0.450 nan 8.230 nan 0.000 0.468 140 N N 0.139 118.642 118.700 -0.328 0.000 2.426 140 N HA 0.095 4.841 4.740 0.011 0.000 0.275 140 N C 0.586 175.863 175.510 -0.388 0.000 1.019 140 N CA 0.126 52.840 53.050 -0.561 0.000 0.941 140 N CB 1.373 39.029 38.487 -1.384 0.000 1.123 140 N HN 0.146 nan 8.380 nan 0.000 0.486 141 Q N 1.647 121.288 119.800 -0.266 0.000 2.436 141 Q HA -0.014 4.332 4.340 0.011 0.000 0.209 141 Q C 0.448 176.380 176.000 -0.113 0.000 0.965 141 Q CA 0.879 56.595 55.803 -0.145 0.000 0.910 141 Q CB 0.335 29.014 28.738 -0.098 0.000 0.980 141 Q HN 0.698 nan 8.270 nan 0.000 0.491 142 E N -0.554 119.521 120.200 -0.207 0.000 2.427 142 E HA -0.100 4.257 4.350 0.011 0.000 0.196 142 E C -0.401 176.312 176.600 0.189 0.000 1.028 142 E CA 0.197 56.570 56.400 -0.045 0.000 0.864 142 E CB 0.296 29.966 29.700 -0.049 0.000 0.813 142 E HN 0.319 nan 8.360 nan 0.000 0.514 143 W N 1.926 123.234 121.300 0.013 0.000 2.147 143 W HA 0.422 5.088 4.660 0.010 0.000 0.325 143 W C 0.551 177.076 176.519 0.009 0.000 0.855 143 W CA -1.562 55.792 57.345 0.016 0.000 1.642 143 W CB -0.496 28.979 29.460 0.026 0.000 1.750 143 W HN -0.132 nan 8.180 nan 0.000 0.359 144 G N 1.386 110.301 108.800 0.191 0.000 2.611 144 G HA2 0.436 4.403 3.960 0.011 0.000 0.273 144 G HA3 0.436 4.403 3.960 0.011 0.000 0.273 144 G C -0.067 174.889 174.900 0.093 0.000 1.305 144 G CA -0.668 44.497 45.100 0.109 0.000 1.010 144 G HN 0.450 nan 8.290 nan 0.000 0.509 145 A N -1.461 121.391 122.820 0.052 0.000 2.548 145 A HA 0.501 4.828 4.320 0.011 0.000 0.247 145 A C 1.510 179.101 177.584 0.011 0.000 1.067 145 A CA 1.350 53.404 52.037 0.029 0.000 0.757 145 A CB -0.553 18.453 19.000 0.009 0.000 0.996 145 A HN 2.509 nan 8.150 nan 0.000 0.504 146 G N 2.010 110.807 108.800 -0.005 0.000 2.238 146 G HA2 -0.177 3.790 3.960 0.011 0.000 0.217 146 G HA3 -0.177 3.790 3.960 0.011 0.000 0.217 146 G C 0.379 175.254 174.900 -0.042 0.000 0.996 146 G CA 0.169 45.244 45.100 -0.042 0.000 0.632 146 G HN 1.192 nan 8.290 nan 0.000 0.503 147 T N 4.655 119.211 114.554 0.003 0.000 2.779 147 T HA 0.517 4.874 4.350 0.011 0.000 0.296 147 T C -2.132 172.547 174.700 -0.034 0.000 0.938 147 T CA -0.400 61.694 62.100 -0.010 0.000 1.119 147 T CB 2.108 71.002 68.868 0.043 0.000 0.891 147 T HN 0.295 nan 8.240 nan 0.000 0.526 148 P HA 0.442 nan 4.420 nan 0.000 0.285 148 P C -1.112 176.123 177.300 -0.109 0.000 1.259 148 P CA -0.461 62.639 63.100 0.000 0.000 0.794 148 P CB 1.113 32.827 31.700 0.023 0.000 0.940 149 V N 3.975 123.827 119.914 -0.103 0.000 2.841 149 V HA 0.353 4.480 4.120 0.011 0.000 0.310 149 V C 0.356 176.346 176.094 -0.174 0.000 1.090 149 V CA -0.852 61.278 62.300 -0.283 0.000 0.930 149 V CB 2.155 33.729 31.823 -0.415 0.000 1.014 149 V HN 0.403 nan 8.190 nan 0.000 0.425 150 L N 3.768 124.868 121.223 -0.204 0.000 2.357 150 L HA 0.500 4.847 4.340 0.011 0.000 0.273 150 L C -0.800 175.965 176.870 -0.175 0.000 1.080 150 L CA -0.744 53.991 54.840 -0.175 0.000 0.803 150 L CB 1.233 43.179 42.059 -0.187 0.000 1.174 150 L HN 0.355 nan 8.230 nan 0.000 0.443 151 L N 1.503 122.574 121.223 -0.253 0.000 2.290 151 L HA 0.191 4.538 4.340 0.011 0.000 0.284 151 L C 1.042 177.718 176.870 -0.323 0.000 1.078 151 L CA 0.541 55.144 54.840 -0.395 0.000 0.815 151 L CB 1.399 42.918 42.059 -0.900 0.000 1.162 151 L HN 0.752 nan 8.230 nan 0.000 0.435 152 S N 0.124 115.735 115.700 -0.148 0.000 2.502 152 S HA 0.285 4.761 4.470 0.011 0.000 0.215 152 S C 0.318 174.969 174.600 0.085 0.000 1.009 152 S CA -0.126 58.080 58.200 0.009 0.000 0.908 152 S CB 0.406 63.636 63.200 0.050 0.000 0.801 152 S HN 0.680 nan 8.310 nan 0.000 0.505 153 D N -0.183 120.223 120.400 0.010 0.000 2.808 153 D HA 0.259 4.906 4.640 0.011 0.000 0.294 153 D C -1.542 174.849 176.300 0.152 0.000 1.278 153 D CA -0.501 53.592 54.000 0.155 0.000 0.756 153 D CB 0.792 41.654 40.800 0.103 0.000 1.271 153 D HN 0.453 nan 8.370 nan 0.000 0.425 154 H N -1.100 118.134 119.070 0.274 0.000 2.977 154 H HA 0.752 5.315 4.556 0.011 0.000 0.350 154 H C -0.870 174.555 175.328 0.162 0.000 1.238 154 H CA -1.077 55.113 56.048 0.236 0.000 1.124 154 H CB 1.590 31.555 29.762 0.340 0.000 1.866 154 H HN 0.251 nan 8.280 nan 0.000 0.550 155 I N 2.476 123.260 120.570 0.357 0.000 2.476 155 I HA 0.072 4.249 4.170 0.011 0.000 0.281 155 I C -0.683 175.446 176.117 0.020 0.000 1.040 155 I CA -0.672 60.729 61.300 0.169 0.000 1.094 155 I CB 1.551 39.588 38.000 0.061 0.000 1.219 155 I HN 0.522 nan 8.210 nan 0.000 0.450 156 N N 7.844 126.529 118.700 -0.025 0.000 2.439 156 N HA 0.259 5.006 4.740 0.011 0.000 0.243 156 N C -0.213 175.229 175.510 -0.112 0.000 1.088 156 N CA -0.133 52.847 53.050 -0.117 0.000 0.940 156 N CB 0.668 39.064 38.487 -0.151 0.000 1.180 156 N HN 0.617 nan 8.380 nan 0.000 0.505 157 L N 2.596 123.702 121.223 -0.195 0.000 2.783 157 L HA 0.159 4.506 4.340 0.011 0.000 0.236 157 L C 1.477 178.242 176.870 -0.175 0.000 1.225 157 L CA 0.011 54.697 54.840 -0.257 0.000 1.026 157 L CB -0.349 41.368 42.059 -0.570 0.000 1.314 157 L HN 0.656 nan 8.230 nan 0.000 0.489 158 T N -4.094 110.407 114.554 -0.090 0.000 3.060 158 T HA 0.251 4.607 4.350 0.011 0.000 0.249 158 T C 1.354 176.047 174.700 -0.011 0.000 1.079 158 T CA 0.449 62.532 62.100 -0.027 0.000 1.013 158 T CB 0.437 69.304 68.868 -0.001 0.000 0.975 158 T HN 0.279 nan 8.240 nan 0.000 0.518 159 A N 0.740 123.547 122.820 -0.022 0.000 2.945 159 A HA -0.160 4.167 4.320 0.011 0.000 0.263 159 A C 0.525 178.108 177.584 -0.001 0.000 1.293 159 A CA 0.985 53.017 52.037 -0.008 0.000 0.944 159 A CB -1.753 17.248 19.000 0.002 0.000 1.093 159 A HN 0.531 nan 8.150 nan 0.000 0.786 160 R N -0.531 119.966 120.500 -0.005 0.000 2.892 160 R HA 0.820 5.167 4.340 0.011 0.000 0.265 160 R C -0.311 175.984 176.300 -0.009 0.000 1.025 160 R CA 0.103 56.201 56.100 -0.004 0.000 0.982 160 R CB 1.680 31.979 30.300 -0.002 0.000 1.185 160 R HN 0.594 nan 8.270 nan 0.000 0.484 161 S N 0.649 116.342 115.700 -0.011 0.000 2.541 161 S HA 0.475 4.952 4.470 0.011 0.000 0.280 161 S C -1.996 172.586 174.600 -0.029 0.000 1.112 161 S CA -1.414 56.778 58.200 -0.014 0.000 0.925 161 S CB 1.612 64.810 63.200 -0.004 0.000 1.067 161 S HN 0.404 nan 8.310 nan 0.000 0.479 162 P HA 0.160 nan 4.420 nan 0.000 0.236 162 P C -0.143 177.113 177.300 -0.075 0.000 1.177 162 P CA 0.239 63.308 63.100 -0.051 0.000 0.773 162 P CB 0.075 31.754 31.700 -0.036 0.000 0.878 163 L N 0.696 121.869 121.223 -0.083 0.000 2.326 163 L HA 0.256 4.602 4.340 0.011 0.000 0.278 163 L C 0.909 177.731 176.870 -0.080 0.000 1.092 163 L CA -0.146 54.617 54.840 -0.129 0.000 0.810 163 L CB 0.737 42.688 42.059 -0.181 0.000 1.153 163 L HN -0.180 nan 8.230 nan 0.000 0.439 164 E N 1.936 122.094 120.200 -0.071 0.000 2.609 164 E HA 0.339 4.696 4.350 0.011 0.000 0.208 164 E C 0.316 176.893 176.600 -0.038 0.000 1.013 164 E CA -0.342 56.031 56.400 -0.045 0.000 1.093 164 E CB 1.013 30.688 29.700 -0.043 0.000 1.129 164 E HN 0.852 nan 8.360 nan 0.000 0.450 165 G N 0.499 109.262 108.800 -0.061 0.000 2.489 165 G HA2 0.131 4.097 3.960 0.011 0.000 0.305 165 G HA3 0.131 4.097 3.960 0.011 0.000 0.305 165 G C -2.599 172.188 174.900 -0.189 0.000 1.311 165 G CA -0.888 44.160 45.100 -0.087 0.000 0.813 165 G HN -0.219 nan 8.290 nan 0.000 0.480 166 P HA 0.111 nan 4.420 nan 0.000 0.278 166 P C 0.475 177.134 177.300 -1.069 0.000 1.366 166 P CA 0.588 63.167 63.100 -0.868 0.000 0.750 166 P CB -0.228 31.088 31.700 -0.639 0.000 1.271 167 T N 1.469 115.750 114.554 -0.454 0.000 3.738 167 T HA 0.021 4.378 4.350 0.011 0.000 0.231 167 T C 0.003 174.640 174.700 -0.106 0.000 0.967 167 T CA 0.218 62.183 62.100 -0.225 0.000 1.227 167 T CB -1.245 67.524 68.868 -0.165 0.000 1.136 167 T HN -0.047 nan 8.240 nan 0.000 0.807 168 F N 3.173 123.143 119.950 0.033 0.000 2.405 168 F HA 0.364 4.890 4.527 -0.001 0.000 0.358 168 F C 0.673 176.498 175.800 0.043 0.000 1.151 168 F CA -1.918 56.097 58.000 0.026 0.000 1.161 168 F CB -0.279 38.732 39.000 0.019 0.000 1.245 168 F HN 0.185 nan 8.300 nan 0.000 0.545 169 V N -0.178 119.866 119.914 0.215 0.000 2.513 169 V HA 0.523 4.649 4.120 0.011 0.000 0.299 169 V C -0.439 175.718 176.094 0.105 0.000 1.035 169 V CA -0.988 61.404 62.300 0.154 0.000 0.889 169 V CB 1.771 33.694 31.823 0.168 0.000 0.988 169 V HN 0.514 nan 8.190 nan 0.000 0.440 170 D N 3.501 123.944 120.400 0.073 0.000 2.312 170 D HA 0.375 5.022 4.640 0.011 0.000 0.252 170 D C 0.137 176.448 176.300 0.018 0.000 1.150 170 D CA -0.031 53.993 54.000 0.040 0.000 0.870 170 D CB 1.033 41.848 40.800 0.026 0.000 1.153 170 D HN 0.666 nan 8.370 nan 0.000 0.457 171 L N 3.775 125.002 121.223 0.006 0.000 3.141 171 L HA 0.204 4.550 4.340 0.011 0.000 0.263 171 L C 1.191 178.033 176.870 -0.046 0.000 1.312 171 L CA -0.264 54.559 54.840 -0.028 0.000 1.012 171 L CB 0.327 42.381 42.059 -0.008 0.000 1.408 171 L HN 0.421 nan 8.230 nan 0.000 0.559 172 T N -1.742 112.793 114.554 -0.031 0.000 2.985 172 T HA -0.002 4.354 4.350 0.011 0.000 0.266 172 T C 0.613 175.293 174.700 -0.033 0.000 1.076 172 T CA 0.936 63.022 62.100 -0.024 0.000 1.135 172 T CB 0.124 68.986 68.868 -0.010 0.000 0.890 172 T HN 0.243 nan 8.240 nan 0.000 0.480 173 D N 0.998 121.366 120.400 -0.053 0.000 2.656 173 D HA 0.282 4.929 4.640 0.011 0.000 0.303 173 D C 0.921 177.144 176.300 -0.129 0.000 1.199 173 D CA -0.060 53.907 54.000 -0.055 0.000 0.797 173 D CB 1.308 42.091 40.800 -0.028 0.000 1.170 173 D HN -0.000 nan 8.370 nan 0.000 0.509 174 V N 0.185 119.958 119.914 -0.234 0.000 2.332 174 V HA -0.217 3.910 4.120 0.011 0.000 0.248 174 V C 0.519 176.217 176.094 -0.660 0.000 1.055 174 V CA 1.471 63.480 62.300 -0.486 0.000 1.038 174 V CB -0.418 30.951 31.823 -0.757 0.000 0.651 174 V HN 0.391 nan 8.190 nan 0.000 0.450 175 Y N 0.730 120.990 120.300 -0.067 0.000 2.700 175 Y HA 0.434 4.990 4.550 0.010 0.000 0.333 175 Y C 0.883 176.762 175.900 -0.034 0.000 1.036 175 Y CA -0.729 57.342 58.100 -0.049 0.000 1.287 175 Y CB 0.475 38.906 38.460 -0.048 0.000 1.132 175 Y HN 0.078 nan 8.280 nan 0.000 0.510 176 S N 4.204 119.904 115.700 0.000 0.000 3.116 176 S HA -0.102 4.375 4.470 0.011 0.000 0.367 176 S C -1.549 173.072 174.600 0.035 0.000 1.202 176 S CA -0.738 57.465 58.200 0.006 0.000 1.018 176 S CB 0.638 63.833 63.200 -0.009 0.000 0.726 176 S HN 0.455 nan 8.310 nan 0.000 0.506 177 P HA -0.061 nan 4.420 nan 0.000 0.219 177 P C 1.858 179.181 177.300 0.038 0.000 1.150 177 P CA 0.353 63.480 63.100 0.045 0.000 0.814 177 P CB 0.090 31.813 31.700 0.037 0.000 0.787 178 R N 0.248 120.762 120.500 0.023 0.000 2.103 178 R HA -0.151 4.196 4.340 0.011 0.000 0.234 178 R C 2.131 178.441 176.300 0.018 0.000 1.132 178 R CA 1.763 57.874 56.100 0.018 0.000 0.925 178 R CB -1.381 28.924 30.300 0.007 0.000 0.842 178 R HN 0.223 nan 8.270 nan 0.000 0.430 179 L N -0.104 121.125 121.223 0.011 0.000 2.042 179 L HA -0.172 4.175 4.340 0.011 0.000 0.210 179 L C 2.747 179.611 176.870 -0.010 0.000 1.076 179 L CA 1.534 56.373 54.840 -0.000 0.000 0.749 179 L CB -0.470 41.587 42.059 -0.004 0.000 0.893 179 L HN 0.177 nan 8.230 nan 0.000 0.432 180 R N -0.354 120.147 120.500 0.002 0.000 2.127 180 R HA -0.146 4.201 4.340 0.011 0.000 0.238 180 R C 2.337 178.656 176.300 0.032 0.000 1.134 180 R CA 0.913 56.997 56.100 -0.027 0.000 0.975 180 R CB -0.130 30.189 30.300 0.032 0.000 0.865 180 R HN 0.299 nan 8.270 nan 0.000 0.447 181 E N 0.610 120.859 120.200 0.081 0.000 2.047 181 E HA -0.136 4.221 4.350 0.011 0.000 0.191 181 E C 2.032 178.681 176.600 0.080 0.000 0.987 181 E CA 1.028 57.497 56.400 0.115 0.000 0.799 181 E CB -0.076 29.667 29.700 0.071 0.000 0.752 181 E HN 0.328 nan 8.360 nan 0.000 0.449 182 L N 0.411 121.653 121.223 0.032 0.000 2.012 182 L HA -0.199 4.148 4.340 0.011 0.000 0.210 182 L C 2.615 179.485 176.870 0.000 0.000 1.073 182 L CA 1.203 56.053 54.840 0.017 0.000 0.748 182 L CB -0.675 41.385 42.059 0.002 0.000 0.891 182 L HN 0.074 nan 8.230 nan 0.000 0.431 183 A N -0.341 122.449 122.820 -0.050 0.000 1.927 183 A HA -0.289 4.038 4.320 0.011 0.000 0.220 183 A C 1.912 179.428 177.584 -0.113 0.000 1.185 183 A CA 2.105 54.067 52.037 -0.126 0.000 0.639 183 A CB -1.034 17.817 19.000 -0.248 0.000 0.820 183 A HN 0.553 nan 8.150 nan 0.000 0.451 184 H N -1.604 117.465 119.070 -0.002 0.000 2.548 184 H HA 0.117 4.680 4.556 0.011 0.000 0.268 184 H C 2.262 177.590 175.328 0.000 0.000 0.975 184 H CA 0.360 56.407 56.048 -0.003 0.000 1.195 184 H CB 0.192 29.953 29.762 -0.002 0.000 1.397 184 H HN 0.384 nan 8.280 nan 0.000 0.572 185 R N -0.037 120.527 120.500 0.106 0.000 2.093 185 R HA -0.045 4.302 4.340 0.011 0.000 0.224 185 R C 1.984 178.312 176.300 0.046 0.000 1.101 185 R CA 0.843 56.980 56.100 0.062 0.000 0.979 185 R CB -0.121 30.203 30.300 0.040 0.000 0.877 185 R HN 0.174 nan 8.270 nan 0.000 0.441 186 V N 1.071 121.006 119.914 0.035 0.000 2.244 186 V HA -0.160 3.967 4.120 0.011 0.000 0.244 186 V C 0.777 176.889 176.094 0.030 0.000 1.042 186 V CA 1.587 63.901 62.300 0.023 0.000 1.006 186 V CB -0.248 31.581 31.823 0.009 0.000 0.641 186 V HN 0.254 nan 8.190 nan 0.000 0.446 187 D N -0.304 120.120 120.400 0.040 0.000 2.402 187 D HA 0.215 4.862 4.640 0.011 0.000 0.252 187 D C -2.059 174.312 176.300 0.118 0.000 1.294 187 D CA -2.090 51.941 54.000 0.052 0.000 0.948 187 D CB 1.957 42.774 40.800 0.028 0.000 1.202 187 D HN 0.117 nan 8.370 nan 0.000 0.561 188 P HA -0.089 nan 4.420 nan 0.000 0.234 188 P C 0.993 178.360 177.300 0.111 0.000 1.167 188 P CA 0.787 63.964 63.100 0.128 0.000 0.763 188 P CB 0.054 31.780 31.700 0.043 0.000 0.835 189 T N -3.424 111.188 114.554 0.097 0.000 3.081 189 T HA 0.127 4.484 4.350 0.011 0.000 0.250 189 T C 0.904 175.642 174.700 0.064 0.000 1.100 189 T CA -0.191 61.946 62.100 0.063 0.000 1.038 189 T CB -0.697 68.192 68.868 0.036 0.000 0.962 189 T HN -0.036 nan 8.240 nan 0.000 0.516 190 L N 3.838 125.125 121.223 0.106 0.000 2.462 190 L HA 0.316 4.663 4.340 0.011 0.000 0.272 190 L C -1.820 175.093 176.870 0.073 0.000 1.166 190 L CA -1.792 53.057 54.840 0.015 0.000 0.880 190 L CB 0.184 42.199 42.059 -0.072 0.000 1.142 190 L HN 0.164 nan 8.230 nan 0.000 0.473 191 P HA 0.285 nan 4.420 nan 0.000 0.278 191 P C -1.090 176.093 177.300 -0.196 0.000 1.266 191 P CA -0.634 62.382 63.100 -0.141 0.000 0.807 191 P CB 1.378 32.855 31.700 -0.372 0.000 1.094 192 E N -0.894 119.270 120.200 -0.061 0.000 2.277 192 E HA 0.718 5.075 4.350 0.011 0.000 0.266 192 E C -0.353 176.283 176.600 0.059 0.000 0.901 192 E CA -0.972 55.402 56.400 -0.043 0.000 0.782 192 E CB 2.012 31.748 29.700 0.060 0.000 1.228 192 E HN 0.657 nan 8.360 nan 0.000 0.424 193 G N 0.015 108.854 108.800 0.066 0.000 2.660 193 G HA2 0.434 4.401 3.960 0.011 0.000 0.290 193 G HA3 0.434 4.401 3.960 0.011 0.000 0.290 193 G C -1.311 173.675 174.900 0.143 0.000 1.432 193 G CA -0.624 44.622 45.100 0.243 0.000 0.807 193 G HN 0.297 nan 8.290 nan 0.000 0.485 194 V N 0.778 120.794 119.914 0.169 0.000 2.498 194 V HA 0.341 4.467 4.120 0.011 0.000 0.279 194 V C -0.596 175.611 176.094 0.189 0.000 1.048 194 V CA -0.485 61.901 62.300 0.143 0.000 0.967 194 V CB 0.976 32.875 31.823 0.128 0.000 0.988 194 V HN 0.632 nan 8.190 nan 0.000 0.473 195 Y N 4.168 124.505 120.300 0.061 0.000 2.328 195 Y HA 0.661 5.216 4.550 0.009 0.000 0.337 195 Y C 0.227 176.193 175.900 0.110 0.000 1.008 195 Y CA -0.630 57.518 58.100 0.080 0.000 1.129 195 Y CB 1.134 39.610 38.460 0.027 0.000 1.185 195 Y HN 0.719 nan 8.280 nan 0.000 0.476 196 A N 6.549 129.188 122.820 -0.302 0.000 2.288 196 A HA 0.415 4.741 4.320 0.011 0.000 0.320 196 A C -1.012 176.372 177.584 -0.333 0.000 1.217 196 A CA -0.781 51.137 52.037 -0.198 0.000 0.840 196 A CB 0.848 19.798 19.000 -0.084 0.000 1.179 196 A HN 0.793 nan 8.150 nan 0.000 0.504 197 Q N 2.312 122.036 119.800 -0.126 0.000 2.347 197 Q HA 0.545 4.892 4.340 0.011 0.000 0.262 197 Q C -1.735 174.225 176.000 -0.066 0.000 0.980 197 Q CA -0.302 55.519 55.803 0.029 0.000 0.867 197 Q CB 0.617 29.450 28.738 0.158 0.000 1.242 197 Q HN 0.620 nan 8.270 nan 0.000 0.453 198 F N 4.760 124.703 119.950 -0.013 0.000 2.399 198 F HA 0.352 4.888 4.527 0.015 0.000 0.328 198 F C -1.134 174.686 175.800 0.033 0.000 1.084 198 F CA -2.085 55.914 58.000 -0.002 0.000 1.053 198 F CB 1.089 40.068 39.000 -0.036 0.000 1.209 198 F HN 0.538 nan 8.300 nan 0.000 0.502 199 P HA 0.025 nan 4.420 nan 0.000 0.223 199 P C 0.677 178.098 177.300 0.201 0.000 1.151 199 P CA 1.333 64.538 63.100 0.175 0.000 0.787 199 P CB 0.145 31.931 31.700 0.142 0.000 0.788 200 G N 1.685 110.541 108.800 0.094 0.000 2.682 200 G HA2 -0.221 3.746 3.960 0.011 0.000 0.256 200 G HA3 -0.221 3.746 3.960 0.011 0.000 0.256 200 G C -1.530 173.370 174.900 0.000 0.000 1.333 200 G CA 0.310 45.371 45.100 -0.066 0.000 0.904 200 G HN 0.183 nan 8.290 nan 0.000 0.569 201 P HA 0.042 nan 4.420 nan 0.000 0.245 201 P C 0.672 177.792 177.300 -0.301 0.000 1.206 201 P CA 1.134 64.029 63.100 -0.341 0.000 0.781 201 P CB -0.206 30.991 31.700 -0.837 0.000 0.994 202 H N -0.905 118.078 119.070 -0.143 0.000 2.771 202 H HA 0.088 4.649 4.556 0.009 0.000 0.364 202 H C -0.071 175.252 175.328 -0.010 0.000 1.133 202 H CA -0.206 55.748 56.048 -0.157 0.000 1.423 202 H CB -0.157 29.551 29.762 -0.090 0.000 1.425 202 H HN -0.060 nan 8.280 nan 0.000 0.606 203 Y N 0.614 120.868 120.300 -0.077 0.000 2.314 203 Y HA 0.145 4.701 4.550 0.010 0.000 0.359 203 Y C 0.744 176.555 175.900 -0.148 0.000 1.360 203 Y CA -0.686 57.322 58.100 -0.153 0.000 1.697 203 Y CB 0.190 38.592 38.460 -0.097 0.000 1.630 203 Y HN 0.633 nan 8.280 nan 0.000 0.583 204 E N -0.372 119.780 120.200 -0.080 0.000 2.277 204 E HA 0.301 4.658 4.350 0.011 0.000 0.274 204 E C -0.341 176.223 176.600 -0.059 0.000 1.022 204 E CA -0.560 55.732 56.400 -0.179 0.000 0.853 204 E CB 0.529 29.976 29.700 -0.422 0.000 1.086 204 E HN 0.509 nan 8.360 nan 0.000 0.397 205 T N -0.433 114.104 114.554 -0.029 0.000 2.868 205 T HA 0.185 4.542 4.350 0.011 0.000 0.292 205 T C -1.834 172.851 174.700 -0.024 0.000 1.028 205 T CA -1.661 60.435 62.100 -0.007 0.000 1.059 205 T CB 0.923 69.796 68.868 0.009 0.000 0.991 205 T HN 0.126 nan 8.240 nan 0.000 0.531 206 P HA -0.131 nan 4.420 nan 0.000 0.216 206 P C 1.622 178.916 177.300 -0.011 0.000 1.154 206 P CA 1.628 64.717 63.100 -0.018 0.000 0.865 206 P CB -0.229 31.464 31.700 -0.011 0.000 0.789 207 A N -0.402 122.418 122.820 0.001 0.000 1.930 207 A HA -0.204 4.122 4.320 0.011 0.000 0.217 207 A C 2.095 179.695 177.584 0.027 0.000 1.175 207 A CA 1.498 53.543 52.037 0.013 0.000 0.627 207 A CB -1.072 17.939 19.000 0.018 0.000 0.815 207 A HN 0.183 nan 8.150 nan 0.000 0.443 208 E N -0.365 119.849 120.200 0.024 0.000 2.150 208 E HA -0.102 4.255 4.350 0.011 0.000 0.193 208 E C 1.905 178.526 176.600 0.035 0.000 0.985 208 E CA 1.103 57.535 56.400 0.054 0.000 0.814 208 E CB -0.197 29.511 29.700 0.014 0.000 0.752 208 E HN 0.401 nan 8.360 nan 0.000 0.466 209 V N 1.140 121.037 119.914 -0.028 0.000 2.307 209 V HA -0.249 3.877 4.120 0.011 0.000 0.245 209 V C 2.222 178.324 176.094 0.014 0.000 1.045 209 V CA 1.708 63.990 62.300 -0.031 0.000 1.024 209 V CB -0.400 31.387 31.823 -0.060 0.000 0.651 209 V HN 0.194 nan 8.190 nan 0.000 0.449 210 R N -0.662 119.845 120.500 0.012 0.000 2.096 210 R HA -0.179 4.168 4.340 0.011 0.000 0.235 210 R C 2.322 178.644 176.300 0.036 0.000 1.127 210 R CA 1.909 58.018 56.100 0.015 0.000 0.968 210 R CB -0.425 29.881 30.300 0.009 0.000 0.861 210 R HN 0.535 nan 8.270 nan 0.000 0.440 211 M N 0.647 120.282 119.600 0.058 0.000 2.115 211 M HA -0.220 4.267 4.480 0.011 0.000 0.258 211 M C 2.308 178.663 176.300 0.091 0.000 1.071 211 M CA 2.312 57.659 55.300 0.078 0.000 1.100 211 M CB -0.265 32.404 32.600 0.115 0.000 1.292 211 M HN 0.194 nan 8.290 nan 0.000 0.415 212 A N 0.195 123.106 122.820 0.152 0.000 1.927 212 A HA -0.141 4.185 4.320 0.011 0.000 0.220 212 A C 2.303 179.932 177.584 0.075 0.000 1.185 212 A CA 2.203 54.332 52.037 0.153 0.000 0.639 212 A CB -1.914 17.245 19.000 0.264 0.000 0.820 212 A HN 0.747 nan 8.150 nan 0.000 0.451 213 G N -0.132 108.698 108.800 0.050 0.000 2.459 213 G HA2 -0.214 3.753 3.960 0.011 0.000 0.217 213 G HA3 -0.214 3.753 3.960 0.011 0.000 0.217 213 G C 1.517 176.430 174.900 0.022 0.000 1.183 213 G CA 1.129 46.243 45.100 0.023 0.000 0.776 213 G HN 0.479 nan 8.290 nan 0.000 0.552 214 I N 0.562 121.146 120.570 0.024 0.000 2.248 214 I HA -0.155 4.022 4.170 0.011 0.000 0.248 214 I C 2.417 178.548 176.117 0.023 0.000 1.107 214 I CA 0.785 62.098 61.300 0.020 0.000 1.373 214 I CB -0.055 37.958 38.000 0.021 0.000 1.055 214 I HN 0.117 nan 8.210 nan 0.000 0.418 215 L N -0.149 121.092 121.223 0.029 0.000 2.552 215 L HA 0.083 4.430 4.340 0.011 0.000 0.227 215 L C 1.581 178.468 176.870 0.028 0.000 1.146 215 L CA 0.765 55.620 54.840 0.024 0.000 0.858 215 L CB -0.362 41.707 42.059 0.017 0.000 0.969 215 L HN 0.535 nan 8.230 nan 0.000 0.451 216 G N -0.592 108.227 108.800 0.033 0.000 2.184 216 G HA2 -0.163 3.803 3.960 0.011 0.000 0.206 216 G HA3 -0.163 3.803 3.960 0.011 0.000 0.206 216 G C 0.245 175.177 174.900 0.054 0.000 0.995 216 G CA -0.163 44.961 45.100 0.041 0.000 0.651 216 G HN 0.424 nan 8.290 nan 0.000 0.511 217 A N -0.069 122.783 122.820 0.054 0.000 2.302 217 A HA 0.696 5.023 4.320 0.011 0.000 0.285 217 A C 0.754 178.377 177.584 0.064 0.000 1.105 217 A CA 0.383 52.460 52.037 0.066 0.000 0.816 217 A CB 0.634 19.667 19.000 0.055 0.000 1.067 217 A HN 0.123 nan 8.150 nan 0.000 0.489 218 D N 0.077 120.539 120.400 0.104 0.000 2.479 218 D HA 0.235 4.881 4.640 0.011 0.000 0.221 218 D C -0.432 175.961 176.300 0.156 0.000 1.104 218 D CA 0.726 54.795 54.000 0.116 0.000 0.849 218 D CB 0.497 41.453 40.800 0.259 0.000 1.072 218 D HN 0.420 nan 8.370 nan 0.000 0.502 219 L N 1.106 122.407 121.223 0.130 0.000 2.445 219 L HA 0.426 4.772 4.340 0.011 0.000 0.262 219 L C -0.725 176.073 176.870 -0.119 0.000 0.974 219 L CA -1.126 53.766 54.840 0.086 0.000 0.822 219 L CB 2.808 44.995 42.059 0.213 0.000 1.339 219 L HN -0.280 nan 8.230 nan 0.000 0.409 220 V N -1.063 118.762 119.914 -0.149 0.000 2.656 220 V HA 1.093 5.220 4.120 0.011 0.000 0.307 220 V C -0.139 175.806 176.094 -0.248 0.000 1.051 220 V CA -0.109 62.063 62.300 -0.212 0.000 0.893 220 V CB 1.326 33.114 31.823 -0.058 0.000 0.999 220 V HN 0.883 nan 8.190 nan 0.000 0.426 221 G N 2.765 111.395 108.800 -0.284 0.000 2.619 221 G HA2 0.556 4.523 3.960 0.011 0.000 0.305 221 G HA3 0.556 4.523 3.960 0.011 0.000 0.305 221 G C -0.772 174.258 174.900 0.217 0.000 1.330 221 G CA -0.740 44.390 45.100 0.049 0.000 0.789 221 G HN 0.709 nan 8.290 nan 0.000 0.487 222 M N 1.362 121.170 119.600 0.346 0.000 2.685 222 M HA 0.364 4.851 4.480 0.011 0.000 0.355 222 M C 0.400 176.911 176.300 0.352 0.000 1.197 222 M CA -0.254 55.252 55.300 0.344 0.000 0.947 222 M CB 0.582 33.397 32.600 0.358 0.000 1.346 222 M HN 0.634 nan 8.290 nan 0.000 0.516 223 S N -2.579 113.348 115.700 0.378 0.000 2.815 223 S HA 0.631 5.108 4.470 0.011 0.000 0.296 223 S C 0.431 175.101 174.600 0.115 0.000 1.224 223 S CA 0.224 58.542 58.200 0.198 0.000 0.938 223 S CB 1.627 64.892 63.200 0.108 0.000 1.285 223 S HN 0.243 nan 8.310 nan 0.000 0.549 224 T N 0.330 114.859 114.554 -0.042 0.000 12.788 224 T HA -0.329 4.028 4.350 0.011 0.000 0.415 224 T C 1.738 176.411 174.700 -0.045 0.000 1.469 224 T CA 3.502 65.525 62.100 -0.129 0.000 2.411 224 T CB -2.856 65.759 68.868 -0.422 0.000 2.796 224 T HN 1.753 nan 8.240 nan 0.000 0.707 225 T N 1.942 116.473 114.554 -0.040 0.000 2.788 225 T HA 0.085 4.442 4.350 0.011 0.000 0.268 225 T C 1.921 176.570 174.700 -0.084 0.000 1.044 225 T CA 1.649 63.654 62.100 -0.158 0.000 1.139 225 T CB -0.513 68.017 68.868 -0.563 0.000 0.867 225 T HN 0.585 nan 8.240 nan 0.000 0.454 226 L N 0.244 121.434 121.223 -0.054 0.000 2.056 226 L HA 0.002 4.349 4.340 0.011 0.000 0.207 226 L C 2.986 179.849 176.870 -0.011 0.000 1.078 226 L CA 1.689 56.511 54.840 -0.030 0.000 0.749 226 L CB -0.606 41.435 42.059 -0.031 0.000 0.901 226 L HN 0.299 nan 8.230 nan 0.000 0.433 227 E N 0.709 120.897 120.200 -0.020 0.000 2.058 227 E HA -0.220 4.136 4.350 0.011 0.000 0.194 227 E C 2.299 178.903 176.600 0.006 0.000 0.997 227 E CA 1.518 57.908 56.400 -0.017 0.000 0.801 227 E CB -0.355 29.321 29.700 -0.040 0.000 0.746 227 E HN 0.450 nan 8.360 nan 0.000 0.450 228 A N 0.743 123.578 122.820 0.024 0.000 1.908 228 A HA -0.205 4.121 4.320 0.011 0.000 0.218 228 A C 2.268 179.861 177.584 0.015 0.000 1.181 228 A CA 1.428 53.471 52.037 0.011 0.000 0.627 228 A CB -0.727 18.310 19.000 0.061 0.000 0.818 228 A HN 0.206 nan 8.150 nan 0.000 0.445 229 I N -0.481 120.134 120.570 0.075 0.000 2.252 229 I HA -0.261 3.916 4.170 0.011 0.000 0.245 229 I C 2.966 179.126 176.117 0.071 0.000 1.102 229 I CA 0.939 62.285 61.300 0.076 0.000 1.385 229 I CB -0.327 37.721 38.000 0.080 0.000 1.064 229 I HN 0.374 nan 8.210 nan 0.000 0.414 230 A N 0.835 123.691 122.820 0.061 0.000 1.877 230 A HA -0.180 4.147 4.320 0.011 0.000 0.216 230 A C 2.566 180.225 177.584 0.125 0.000 1.186 230 A CA 1.896 53.994 52.037 0.101 0.000 0.620 230 A CB -0.918 18.119 19.000 0.062 0.000 0.822 230 A HN 0.416 nan 8.150 nan 0.000 0.443 231 A N -0.257 122.597 122.820 0.057 0.000 1.865 231 A HA -0.213 4.113 4.320 0.011 0.000 0.217 231 A C 2.229 179.827 177.584 0.024 0.000 1.191 231 A CA 1.673 53.726 52.037 0.028 0.000 0.623 231 A CB -0.583 18.408 19.000 -0.016 0.000 0.826 231 A HN 0.440 nan 8.150 nan 0.000 0.444 232 R N -0.989 119.516 120.500 0.009 0.000 2.117 232 R HA -0.187 4.160 4.340 0.011 0.000 0.243 232 R C 2.162 178.494 176.300 0.052 0.000 1.143 232 R CA 1.617 57.717 56.100 -0.000 0.000 0.968 232 R CB -0.996 29.286 30.300 -0.030 0.000 0.863 232 R HN 0.881 nan 8.270 nan 0.000 0.444 233 H N -0.435 118.634 119.070 -0.002 0.000 2.387 233 H HA -0.082 4.484 4.556 0.017 0.000 0.299 233 H C 1.234 176.550 175.328 -0.020 0.000 1.090 233 H CA 1.316 57.367 56.048 0.005 0.000 1.332 233 H CB 0.257 30.048 29.762 0.048 0.000 1.386 233 H HN 0.155 nan 8.280 nan 0.000 0.516 234 C N 0.591 119.858 119.300 -0.055 0.000 2.576 234 C HA 0.209 4.676 4.460 0.011 0.000 0.267 234 C C 1.724 176.643 174.990 -0.117 0.000 1.364 234 C CA 0.791 59.726 59.018 -0.138 0.000 1.723 234 C CB -0.741 26.990 27.740 -0.016 0.000 1.778 234 C HN 0.890 nan 8.230 nan 0.000 0.572 235 G N 0.323 109.070 108.800 -0.088 0.000 2.141 235 G HA2 -0.204 3.763 3.960 0.011 0.000 0.242 235 G HA3 -0.204 3.763 3.960 0.011 0.000 0.242 235 G C -0.172 174.698 174.900 -0.050 0.000 0.982 235 G CA -0.186 44.871 45.100 -0.071 0.000 0.662 235 G HN 0.370 nan 8.290 nan 0.000 0.527 236 L N 0.444 121.643 121.223 -0.040 0.000 2.453 236 L HA 0.593 4.939 4.340 0.011 0.000 0.261 236 L C 0.745 177.589 176.870 -0.043 0.000 1.179 236 L CA -0.279 54.540 54.840 -0.034 0.000 0.813 236 L CB 1.010 43.053 42.059 -0.027 0.000 1.110 236 L HN 0.354 nan 8.230 nan 0.000 0.466 237 E N 0.669 120.846 120.200 -0.038 0.000 2.146 237 E HA 0.472 4.829 4.350 0.011 0.000 0.282 237 E C -1.466 175.107 176.600 -0.045 0.000 0.989 237 E CA -0.472 55.904 56.400 -0.041 0.000 0.799 237 E CB 1.003 30.686 29.700 -0.027 0.000 1.088 237 E HN 0.343 nan 8.360 nan 0.000 0.397 238 V N 5.533 125.407 119.914 -0.068 0.000 2.483 238 V HA 0.397 4.523 4.120 0.011 0.000 0.295 238 V C -0.597 175.501 176.094 0.007 0.000 1.035 238 V CA -0.889 61.375 62.300 -0.060 0.000 0.896 238 V CB 1.352 33.089 31.823 -0.143 0.000 0.986 238 V HN 0.609 nan 8.190 nan 0.000 0.447 239 L N 4.305 125.544 121.223 0.027 0.000 2.356 239 L HA 0.938 5.284 4.340 0.011 0.000 0.277 239 L C 0.091 176.984 176.870 0.037 0.000 0.996 239 L CA 0.078 54.943 54.840 0.042 0.000 0.822 239 L CB 1.630 43.675 42.059 -0.023 0.000 1.256 239 L HN 0.689 nan 8.230 nan 0.000 0.413 240 G N 4.546 113.387 108.800 0.069 0.000 2.478 240 G HA2 0.621 4.588 3.960 0.011 0.000 0.317 240 G HA3 0.621 4.588 3.960 0.011 0.000 0.317 240 G C -1.676 173.107 174.900 -0.196 0.000 1.259 240 G CA -0.485 44.570 45.100 -0.075 0.000 0.933 240 G HN 0.540 nan 8.290 nan 0.000 0.478 241 V N 1.630 121.385 119.914 -0.265 0.000 2.483 241 V HA 0.535 4.662 4.120 0.011 0.000 0.297 241 V C 0.175 176.163 176.094 -0.176 0.000 1.027 241 V CA -0.796 61.374 62.300 -0.217 0.000 0.855 241 V CB 1.334 33.019 31.823 -0.232 0.000 0.995 241 V HN 0.697 nan 8.190 nan 0.000 0.424 242 S N 4.500 120.207 115.700 0.012 0.000 2.687 242 S HA 0.705 5.181 4.470 0.011 0.000 0.283 242 S C -0.715 174.115 174.600 0.383 0.000 1.170 242 S CA -0.564 57.743 58.200 0.178 0.000 1.008 242 S CB 1.462 64.771 63.200 0.183 0.000 1.026 242 S HN 0.630 nan 8.310 nan 0.000 0.541 243 L N 2.996 124.488 121.223 0.448 0.000 2.372 243 L HA 0.489 4.836 4.340 0.011 0.000 0.274 243 L C -1.169 175.803 176.870 0.171 0.000 0.988 243 L CA -0.657 54.335 54.840 0.253 0.000 0.833 243 L CB 1.457 43.547 42.059 0.052 0.000 1.236 243 L HN 0.404 nan 8.230 nan 0.000 0.410 244 V N 5.829 125.815 119.914 0.120 0.000 2.409 244 V HA -0.009 4.118 4.120 0.011 0.000 0.270 244 V C 1.594 177.728 176.094 0.068 0.000 1.019 244 V CA 0.415 62.785 62.300 0.117 0.000 1.066 244 V CB 0.690 32.601 31.823 0.146 0.000 1.021 244 V HN 0.930 nan 8.190 nan 0.000 0.476 245 T N 4.678 119.270 114.554 0.064 0.000 2.737 245 T HA -0.056 4.301 4.350 0.011 0.000 0.265 245 T C 0.630 175.343 174.700 0.023 0.000 1.038 245 T CA 1.658 63.781 62.100 0.038 0.000 1.144 245 T CB -0.205 68.691 68.868 0.046 0.000 0.866 245 T HN 0.955 nan 8.240 nan 0.000 0.434 246 N N -1.285 117.426 118.700 0.018 0.000 3.501 246 N HA 0.248 4.995 4.740 0.011 0.000 0.235 246 N C -1.565 173.947 175.510 0.003 0.000 1.442 246 N CA -1.003 52.056 53.050 0.015 0.000 0.872 246 N CB 0.329 38.824 38.487 0.012 0.000 1.414 246 N HN -0.043 nan 8.380 nan 0.000 0.485 247 L N 0.814 122.040 121.223 0.005 0.000 2.514 247 L HA 0.279 4.625 4.340 0.011 0.000 0.280 247 L C 1.118 177.963 176.870 -0.041 0.000 1.223 247 L CA -0.253 54.582 54.840 -0.009 0.000 0.864 247 L CB 0.164 42.218 42.059 -0.009 0.000 1.118 247 L HN 0.777 nan 8.230 nan 0.000 0.494 248 A N 3.030 125.817 122.820 -0.055 0.000 2.425 248 A HA 0.473 4.799 4.320 0.011 0.000 0.242 248 A C 0.550 178.092 177.584 -0.069 0.000 1.077 248 A CA -0.077 51.906 52.037 -0.090 0.000 0.781 248 A CB 0.274 19.218 19.000 -0.093 0.000 1.020 248 A HN 0.870 nan 8.150 nan 0.000 0.494 249 A N 0.748 123.523 122.820 -0.075 0.000 2.580 249 A HA 0.432 4.758 4.320 0.011 0.000 0.244 249 A C 1.744 179.308 177.584 -0.034 0.000 1.045 249 A CA 1.064 53.076 52.037 -0.042 0.000 0.761 249 A CB -1.018 17.962 19.000 -0.034 0.000 0.962 249 A HN 2.794 nan 8.150 nan 0.000 0.512 250 G N 1.607 110.394 108.800 -0.022 0.000 2.212 250 G HA2 -0.278 3.689 3.960 0.011 0.000 0.266 250 G HA3 -0.278 3.689 3.960 0.011 0.000 0.266 250 G C 0.818 175.703 174.900 -0.024 0.000 0.978 250 G CA 0.494 45.582 45.100 -0.020 0.000 0.632 250 G HN 0.607 nan 8.290 nan 0.000 0.537 251 I N 1.161 121.713 120.570 -0.030 0.000 2.130 251 I HA 0.064 4.240 4.170 0.011 0.000 0.234 251 I C 1.958 178.056 176.117 -0.031 0.000 1.067 251 I CA 1.634 62.913 61.300 -0.036 0.000 1.339 251 I CB -1.329 36.645 38.000 -0.045 0.000 1.073 251 I HN 0.343 nan 8.210 nan 0.000 0.405 252 S N 1.113 116.798 115.700 -0.025 0.000 2.549 252 S HA 0.132 4.608 4.470 0.011 0.000 0.279 252 S C -1.324 173.268 174.600 -0.013 0.000 1.321 252 S CA -1.104 57.085 58.200 -0.019 0.000 1.054 252 S CB 1.231 64.424 63.200 -0.012 0.000 0.899 252 S HN -0.060 nan 8.310 nan 0.000 0.497 253 P HA -0.006 nan 4.420 nan 0.000 0.215 253 P C 0.203 177.500 177.300 -0.005 0.000 1.157 253 P CA 0.979 64.073 63.100 -0.009 0.000 0.863 253 P CB -0.048 31.646 31.700 -0.010 0.000 0.787 254 T N -2.095 112.457 114.554 -0.004 0.000 3.262 254 T HA 0.354 4.711 4.350 0.011 0.000 0.374 254 T C -2.412 172.290 174.700 0.003 0.000 1.504 254 T CA -2.172 59.928 62.100 0.000 0.000 1.158 254 T CB -0.165 68.704 68.868 0.001 0.000 1.157 254 T HN 0.009 nan 8.240 nan 0.000 0.644 255 P HA 0.152 nan 4.420 nan 0.000 0.267 255 P C 0.132 177.442 177.300 0.016 0.000 1.200 255 P CA -0.480 62.627 63.100 0.010 0.000 0.772 255 P CB 1.067 32.774 31.700 0.013 0.000 0.855 256 L N 1.512 122.746 121.223 0.020 0.000 2.464 256 L HA 0.140 4.487 4.340 0.011 0.000 0.264 256 L C 1.522 178.415 176.870 0.038 0.000 1.199 256 L CA -0.356 54.497 54.840 0.022 0.000 0.818 256 L CB 0.253 42.323 42.059 0.017 0.000 1.102 256 L HN 0.523 nan 8.230 nan 0.000 0.473 257 S N -1.134 114.588 115.700 0.037 0.000 2.632 257 S HA 0.032 4.509 4.470 0.011 0.000 0.267 257 S C 0.852 175.507 174.600 0.090 0.000 1.276 257 S CA -0.417 57.819 58.200 0.060 0.000 0.998 257 S CB 0.940 64.167 63.200 0.045 0.000 0.953 257 S HN 0.694 nan 8.310 nan 0.000 0.547 258 H N 1.715 120.796 119.070 0.018 0.000 2.456 258 H HA 0.026 4.589 4.556 0.011 0.000 0.296 258 H C 2.022 177.361 175.328 0.018 0.000 1.079 258 H CA 2.010 58.072 56.048 0.024 0.000 1.322 258 H CB -0.672 29.106 29.762 0.027 0.000 1.388 258 H HN 0.773 nan 8.280 nan 0.000 0.538 259 A N 0.541 123.364 122.820 0.006 0.000 1.898 259 A HA -0.159 4.168 4.320 0.011 0.000 0.216 259 A C 2.242 179.782 177.584 -0.073 0.000 1.181 259 A CA 1.685 53.692 52.037 -0.051 0.000 0.620 259 A CB -0.355 18.648 19.000 0.004 0.000 0.819 259 A HN 0.644 nan 8.150 nan 0.000 0.442 260 E N -0.483 119.693 120.200 -0.040 0.000 2.150 260 E HA -0.083 4.274 4.350 0.011 0.000 0.193 260 E C 1.961 178.526 176.600 -0.058 0.000 0.985 260 E CA 1.028 57.407 56.400 -0.036 0.000 0.814 260 E CB -0.197 29.497 29.700 -0.011 0.000 0.752 260 E HN 0.403 nan 8.360 nan 0.000 0.466 261 V N 1.547 121.412 119.914 -0.081 0.000 2.229 261 V HA -0.259 3.868 4.120 0.011 0.000 0.243 261 V C 2.282 178.298 176.094 -0.131 0.000 1.042 261 V CA 1.524 63.771 62.300 -0.087 0.000 1.000 261 V CB -0.360 31.424 31.823 -0.064 0.000 0.637 261 V HN 0.271 nan 8.190 nan 0.000 0.446 262 I N -0.136 120.287 120.570 -0.245 0.000 2.185 262 I HA -0.350 3.827 4.170 0.011 0.000 0.246 262 I C 2.583 178.631 176.117 -0.115 0.000 1.088 262 I CA 2.072 63.252 61.300 -0.199 0.000 1.347 262 I CB -0.268 37.575 38.000 -0.261 0.000 1.041 262 I HN 0.429 nan 8.210 nan 0.000 0.415 263 E N 0.895 121.035 120.200 -0.100 0.000 2.017 263 E HA -0.221 4.136 4.350 0.011 0.000 0.193 263 E C 2.172 178.736 176.600 -0.061 0.000 0.997 263 E CA 1.691 58.051 56.400 -0.067 0.000 0.804 263 E CB -0.219 29.450 29.700 -0.051 0.000 0.757 263 E HN 0.452 nan 8.360 nan 0.000 0.448 264 A N 0.111 122.897 122.820 -0.056 0.000 2.076 264 A HA -0.112 4.215 4.320 0.011 0.000 0.220 264 A C 2.295 179.839 177.584 -0.065 0.000 1.160 264 A CA 1.775 53.782 52.037 -0.049 0.000 0.653 264 A CB -1.141 17.838 19.000 -0.034 0.000 0.801 264 A HN 0.424 nan 8.150 nan 0.000 0.455 265 G N -1.035 107.720 108.800 -0.075 0.000 2.394 265 G HA2 -0.174 3.793 3.960 0.011 0.000 0.214 265 G HA3 -0.174 3.793 3.960 0.011 0.000 0.214 265 G C 1.595 176.430 174.900 -0.107 0.000 1.176 265 G CA 0.891 45.936 45.100 -0.092 0.000 0.786 265 G HN 0.616 nan 8.290 nan 0.000 0.533 266 Q N 0.125 119.874 119.800 -0.084 0.000 2.123 266 Q HA 0.135 4.482 4.340 0.011 0.000 0.199 266 Q C 2.890 178.843 176.000 -0.078 0.000 0.966 266 Q CA 0.917 56.673 55.803 -0.079 0.000 0.845 266 Q CB -0.184 28.520 28.738 -0.057 0.000 0.907 266 Q HN 0.456 nan 8.270 nan 0.000 0.439 267 A N 0.784 123.563 122.820 -0.069 0.000 2.125 267 A HA -0.061 4.266 4.320 0.011 0.000 0.219 267 A C 2.085 179.624 177.584 -0.076 0.000 1.156 267 A CA 1.424 53.424 52.037 -0.060 0.000 0.671 267 A CB -0.412 18.560 19.000 -0.047 0.000 0.794 267 A HN 0.372 nan 8.150 nan 0.000 0.459 268 A N -0.801 121.955 122.820 -0.106 0.000 2.132 268 A HA 0.363 4.690 4.320 0.011 0.000 0.213 268 A C 2.205 179.687 177.584 -0.171 0.000 1.154 268 A CA 1.177 53.130 52.037 -0.140 0.000 0.753 268 A CB -0.983 17.909 19.000 -0.180 0.000 0.826 268 A HN 0.628 nan 8.150 nan 0.000 0.469 269 G N 1.758 110.465 108.800 -0.155 0.000 2.631 269 G HA2 -0.286 3.680 3.960 0.011 0.000 0.219 269 G HA3 -0.286 3.680 3.960 0.011 0.000 0.219 269 G C 0.138 174.973 174.900 -0.108 0.000 1.214 269 G CA 1.483 46.495 45.100 -0.147 0.000 0.785 269 G HN 0.521 nan 8.290 nan 0.000 0.596 270 P HA -0.165 nan 4.420 nan 0.000 0.216 270 P C 1.714 178.986 177.300 -0.047 0.000 1.150 270 P CA 1.623 64.695 63.100 -0.048 0.000 0.837 270 P CB -0.155 31.524 31.700 -0.036 0.000 0.786 271 R N -0.492 119.970 120.500 -0.064 0.000 2.075 271 R HA -0.088 4.258 4.340 0.011 0.000 0.232 271 R C 2.312 178.579 176.300 -0.055 0.000 1.126 271 R CA 0.993 57.061 56.100 -0.053 0.000 0.963 271 R CB -0.726 29.537 30.300 -0.061 0.000 0.858 271 R HN 0.011 nan 8.270 nan 0.000 0.435 272 I N 1.118 121.617 120.570 -0.119 0.000 2.252 272 I HA -0.231 3.946 4.170 0.011 0.000 0.245 272 I C 2.299 178.430 176.117 0.023 0.000 1.102 272 I CA 1.749 62.962 61.300 -0.145 0.000 1.385 272 I CB -0.210 37.487 38.000 -0.505 0.000 1.064 272 I HN 0.319 nan 8.210 nan 0.000 0.414 273 S N 0.078 115.780 115.700 0.003 0.000 2.414 273 S HA 0.052 4.528 4.470 0.011 0.000 0.227 273 S C 2.197 176.824 174.600 0.044 0.000 1.022 273 S CA 0.506 58.739 58.200 0.055 0.000 0.958 273 S CB -0.712 62.507 63.200 0.031 0.000 0.797 273 S HN 0.351 nan 8.310 nan 0.000 0.493 274 A N 2.603 125.435 122.820 0.020 0.000 1.858 274 A HA 0.035 4.362 4.320 0.011 0.000 0.216 274 A C 2.201 179.804 177.584 0.032 0.000 1.190 274 A CA 1.622 53.670 52.037 0.018 0.000 0.617 274 A CB -1.157 17.846 19.000 0.005 0.000 0.827 274 A HN 0.504 nan 8.150 nan 0.000 0.443 275 L N -0.047 121.201 121.223 0.041 0.000 2.034 275 L HA -0.225 4.122 4.340 0.011 0.000 0.217 275 L C 2.309 179.220 176.870 0.067 0.000 1.077 275 L CA 2.093 56.968 54.840 0.057 0.000 0.769 275 L CB -0.490 41.621 42.059 0.087 0.000 0.890 275 L HN 0.445 nan 8.230 nan 0.000 0.435 276 L N -1.326 119.958 121.223 0.102 0.000 2.156 276 L HA -0.099 4.248 4.340 0.011 0.000 0.208 276 L C 2.610 179.508 176.870 0.045 0.000 1.095 276 L CA 0.897 55.786 54.840 0.082 0.000 0.770 276 L CB -0.911 41.222 42.059 0.123 0.000 0.914 276 L HN 0.397 nan 8.230 nan 0.000 0.439 277 A N 0.132 122.977 122.820 0.042 0.000 1.873 277 A HA -0.200 4.127 4.320 0.011 0.000 0.215 277 A C 1.906 179.498 177.584 0.014 0.000 1.186 277 A CA 1.780 53.832 52.037 0.024 0.000 0.616 277 A CB -0.419 18.593 19.000 0.020 0.000 0.823 277 A HN 0.316 nan 8.150 nan 0.000 0.442 278 D N 0.018 120.428 120.400 0.016 0.000 2.144 278 D HA -0.088 4.558 4.640 0.011 0.000 0.200 278 D C 1.813 178.117 176.300 0.007 0.000 0.978 278 D CA 1.018 55.023 54.000 0.010 0.000 0.833 278 D CB -0.312 40.495 40.800 0.011 0.000 0.961 278 D HN 0.510 nan 8.370 nan 0.000 0.470 279 I N 0.994 121.570 120.570 0.009 0.000 2.394 279 I HA -0.180 3.996 4.170 0.011 0.000 0.251 279 I C 2.335 178.450 176.117 -0.002 0.000 1.136 279 I CA 0.617 61.917 61.300 0.000 0.000 1.425 279 I CB -0.080 37.917 38.000 -0.004 0.000 1.079 279 I HN -0.089 nan 8.210 nan 0.000 0.425 280 A N 0.674 123.494 122.820 0.001 0.000 2.015 280 A HA -0.175 4.152 4.320 0.011 0.000 0.219 280 A C 2.235 179.814 177.584 -0.008 0.000 1.163 280 A CA 1.330 53.365 52.037 -0.003 0.000 0.646 280 A CB -0.315 18.686 19.000 0.000 0.000 0.806 280 A HN 0.335 nan 8.150 nan 0.000 0.448 281 K N -2.061 118.335 120.400 -0.007 0.000 2.228 281 K HA 0.138 4.465 4.320 0.011 0.000 0.202 281 K C 0.296 176.891 176.600 -0.008 0.000 1.051 281 K CA 0.416 56.696 56.287 -0.011 0.000 0.960 281 K CB 0.074 32.569 32.500 -0.009 0.000 0.743 281 K HN 0.281 nan 8.250 nan 0.000 0.458 282 R N 0.000 120.497 120.500 -0.005 0.000 2.786 282 R HA 0.000 4.347 4.340 0.011 0.000 0.208 282 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 282 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 282 R HN 0.000 nan 8.270 nan 0.000 0.535