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 1vhn_1_A DATA FIRST_RESID 5 DATA SEQUENCE VKVGLAPXAG YTDSAFRTLA FEWGADFAFS EXVSAKGFLX NSQKTEELLP DATA SEQUENCE QPHERNVAVQ IFGSEPNELS EAARILSEKY KWIDLNAGCP VRKVVKEGAG DATA SEQUENCE GALLKDLRHF RYIVRELRKS VSGKFSVKTR LGWEKNEVEE IYRILVEEGV DATA SEQUENCE DEVFIHTRTV VQSFTGRAEW KALSVLEKRI PTFVSGDIFT PEDAKRALEE DATA SEQUENCE SGCDGLLVAR GAIGRPWIFK QIKDFLRSGK YSEPSREEIL RTFERHLELL DATA SEQUENCE IKTKGERKAV VEXRKFLAGY TKDLKGARRF REKVXKIEEV QILKEXFYNF DATA SEQUENCE IKEVE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.183 176.094 0.148 0.000 1.182 5 V CA 0.000 62.342 62.300 0.069 0.000 1.235 5 V CB 0.000 31.853 31.823 0.051 0.000 1.184 6 K N 2.787 123.336 120.400 0.249 0.000 2.164 6 K HA 0.842 5.176 4.320 0.023 0.000 0.258 6 K C -1.145 175.722 176.600 0.446 0.000 0.951 6 K CA -0.737 55.791 56.287 0.402 0.000 0.844 6 K CB 2.757 35.629 32.500 0.621 0.000 1.099 6 K HN 0.435 nan 8.250 nan 0.000 0.435 7 V N 1.417 121.505 119.914 0.289 0.000 2.443 7 V HA 0.485 4.619 4.120 0.023 0.000 0.293 7 V C 0.264 176.255 176.094 -0.172 0.000 1.021 7 V CA -0.884 61.519 62.300 0.172 0.000 0.848 7 V CB 1.574 33.527 31.823 0.217 0.000 0.998 7 V HN 0.939 nan 8.190 nan 0.000 0.424 8 G N 2.908 111.414 108.800 -0.491 0.000 2.537 8 G HA2 0.666 4.640 3.960 0.023 0.000 0.308 8 G HA3 0.666 4.640 3.960 0.023 0.000 0.308 8 G C -1.454 173.180 174.900 -0.443 0.000 1.237 8 G CA -0.915 43.441 45.100 -1.240 0.000 0.968 8 G HN 0.615 nan 8.290 nan 0.000 0.481 9 L N 1.641 122.524 121.223 -0.566 0.000 2.281 9 L HA 0.699 5.052 4.340 0.023 0.000 0.285 9 L C 0.863 177.659 176.870 -0.123 0.000 1.074 9 L CA -0.400 54.287 54.840 -0.255 0.000 0.817 9 L CB 0.410 42.154 42.059 -0.524 0.000 1.168 9 L HN 0.721 nan 8.230 nan 0.000 0.434 10 A N 7.498 130.242 122.820 -0.127 0.000 2.386 10 A HA 0.596 4.930 4.320 0.023 0.000 0.246 10 A C -2.274 175.166 177.584 -0.240 0.000 1.089 10 A CA -0.921 50.961 52.037 -0.258 0.000 0.790 10 A CB -0.728 18.128 19.000 -0.240 0.000 1.042 10 A HN 0.706 nan 8.150 nan 0.000 0.497 14 G N -0.065 108.781 108.800 0.078 0.000 2.217 14 G HA2 -0.314 3.660 3.960 0.023 0.000 0.246 14 G HA3 -0.314 3.660 3.960 0.023 0.000 0.246 14 G C 0.554 175.326 174.900 -0.214 0.000 0.990 14 G CA 1.433 46.488 45.100 -0.074 0.000 0.627 14 G HN 1.354 nan 8.290 nan 0.000 0.522 15 Y N 0.236 120.600 120.300 0.107 0.000 2.769 15 Y HA 0.260 4.827 4.550 0.029 0.000 0.266 15 Y C 2.278 178.482 175.900 0.506 0.000 1.091 15 Y CA 1.067 59.311 58.100 0.239 0.000 1.272 15 Y CB 0.037 38.560 38.460 0.105 0.000 1.469 15 Y HN 0.380 nan 8.280 nan 0.000 0.475 16 T N 0.858 115.728 114.554 0.527 0.000 4.313 16 T HA 0.173 4.537 4.350 0.023 0.000 0.272 16 T C -0.411 174.426 174.700 0.229 0.000 1.298 16 T CA -0.613 61.709 62.100 0.371 0.000 1.124 16 T CB -1.215 67.727 68.868 0.124 0.000 1.352 16 T HN 0.152 nan 8.240 nan 0.000 1.013 17 D N 0.980 121.548 120.400 0.280 0.000 2.478 17 D HA 0.183 4.837 4.640 0.023 0.000 0.269 17 D C 1.613 178.006 176.300 0.156 0.000 1.232 17 D CA -0.362 53.747 54.000 0.181 0.000 1.059 17 D CB 0.325 41.228 40.800 0.172 0.000 1.104 17 D HN 0.290 nan 8.370 nan 0.000 0.566 18 S N -0.983 114.788 115.700 0.119 0.000 2.399 18 S HA -0.156 4.327 4.470 0.023 0.000 0.231 18 S C 2.015 176.684 174.600 0.115 0.000 1.022 18 S CA 1.096 59.358 58.200 0.105 0.000 0.983 18 S CB -0.978 62.273 63.200 0.084 0.000 0.803 18 S HN 0.658 nan 8.310 nan 0.000 0.480 19 A N 1.317 124.216 122.820 0.132 0.000 1.877 19 A HA 0.079 4.413 4.320 0.023 0.000 0.216 19 A C 1.999 179.657 177.584 0.122 0.000 1.186 19 A CA 1.484 53.601 52.037 0.133 0.000 0.620 19 A CB -1.087 18.013 19.000 0.167 0.000 0.822 19 A HN 0.578 nan 8.150 nan 0.000 0.443 20 F N 0.852 120.770 119.950 -0.054 0.000 2.206 20 F HA -0.029 4.509 4.527 0.020 0.000 0.298 20 F C 2.289 178.033 175.800 -0.093 0.000 1.090 20 F CA 1.122 59.007 58.000 -0.192 0.000 1.323 20 F CB -0.519 38.460 39.000 -0.035 0.000 1.028 20 F HN 0.134 nan 8.300 nan 0.000 0.492 21 R N -0.524 119.940 120.500 -0.061 0.000 2.083 21 R HA -0.151 4.203 4.340 0.023 0.000 0.237 21 R C 2.117 178.431 176.300 0.023 0.000 1.137 21 R CA 2.075 58.079 56.100 -0.160 0.000 0.951 21 R CB -1.073 29.243 30.300 0.025 0.000 0.851 21 R HN 0.238 nan 8.270 nan 0.000 0.434 22 T N 1.771 116.409 114.554 0.140 0.000 2.684 22 T HA -0.147 4.217 4.350 0.023 0.000 0.267 22 T C 1.773 176.559 174.700 0.145 0.000 1.036 22 T CA 1.164 63.380 62.100 0.194 0.000 1.148 22 T CB -0.253 68.682 68.868 0.112 0.000 0.863 22 T HN 0.075 nan 8.240 nan 0.000 0.436 23 L N 1.223 122.497 121.223 0.085 0.000 2.042 23 L HA -0.027 4.327 4.340 0.023 0.000 0.210 23 L C 2.623 179.600 176.870 0.178 0.000 1.076 23 L CA 1.899 56.823 54.840 0.140 0.000 0.749 23 L CB -0.889 41.215 42.059 0.074 0.000 0.893 23 L HN 0.243 nan 8.230 nan 0.000 0.432 24 A N -1.146 121.641 122.820 -0.054 0.000 1.902 24 A HA -0.223 4.111 4.320 0.023 0.000 0.217 24 A C 2.083 179.488 177.584 -0.298 0.000 1.181 24 A CA 1.900 53.783 52.037 -0.257 0.000 0.623 24 A CB -1.074 17.470 19.000 -0.759 0.000 0.818 24 A HN 0.448 nan 8.150 nan 0.000 0.443 25 F N 0.365 120.208 119.950 -0.180 0.000 2.269 25 F HA -0.085 4.454 4.527 0.021 0.000 0.301 25 F C 2.225 177.986 175.800 -0.065 0.000 1.082 25 F CA 1.538 59.454 58.000 -0.140 0.000 1.360 25 F CB -0.302 38.633 39.000 -0.109 0.000 1.041 25 F HN 0.333 nan 8.300 nan 0.000 0.512 26 E N -2.362 117.920 120.200 0.137 0.000 2.516 26 E HA -0.166 4.198 4.350 0.023 0.000 0.199 26 E C 0.798 177.285 176.600 -0.187 0.000 1.069 26 E CA 0.522 56.912 56.400 -0.017 0.000 0.876 26 E CB -0.213 29.468 29.700 -0.032 0.000 0.843 26 E HN 0.520 nan 8.360 nan 0.000 0.530 27 W N -0.345 121.012 121.300 0.094 0.000 2.684 27 W HA 0.286 4.958 4.660 0.021 0.000 0.381 27 W C 1.007 177.611 176.519 0.140 0.000 0.975 27 W CA 0.206 57.644 57.345 0.154 0.000 1.789 27 W CB 1.386 30.983 29.460 0.228 0.000 1.161 27 W HN 0.084 nan 8.180 nan 0.000 0.564 28 G N 0.320 109.236 108.800 0.194 0.000 2.159 28 G HA2 -0.088 3.886 3.960 0.023 0.000 0.227 28 G HA3 -0.088 3.886 3.960 0.023 0.000 0.227 28 G C 0.441 175.345 174.900 0.006 0.000 0.986 28 G CA -0.413 44.776 45.100 0.147 0.000 0.651 28 G HN 0.435 nan 8.290 nan 0.000 0.523 29 A N 0.133 122.741 122.820 -0.353 0.000 2.483 29 A HA 0.509 4.843 4.320 0.023 0.000 0.238 29 A C 1.189 178.554 177.584 -0.364 0.000 1.070 29 A CA 0.987 52.523 52.037 -0.835 0.000 0.770 29 A CB 0.307 18.255 19.000 -1.754 0.000 1.008 29 A HN 0.194 nan 8.150 nan 0.000 0.497 30 D N -0.267 119.970 120.400 -0.270 0.000 2.301 30 D HA 0.219 4.873 4.640 0.023 0.000 0.206 30 D C 0.001 176.512 176.300 0.350 0.000 0.979 30 D CA 1.525 55.592 54.000 0.111 0.000 0.874 30 D CB 0.047 41.009 40.800 0.269 0.000 0.968 30 D HN 0.578 nan 8.370 nan 0.000 0.510 31 F N -1.327 118.607 119.950 -0.027 0.000 2.807 31 F HA 0.680 5.220 4.527 0.022 0.000 0.316 31 F C -1.568 174.107 175.800 -0.209 0.000 1.162 31 F CA -1.518 56.547 58.000 0.109 0.000 0.910 31 F CB 0.996 40.082 39.000 0.143 0.000 1.314 31 F HN -0.150 nan 8.300 nan 0.000 0.454 32 A N 0.390 123.265 122.820 0.091 0.000 2.568 32 A HA 0.895 5.229 4.320 0.023 0.000 0.291 32 A C -2.369 175.102 177.584 -0.189 0.000 1.159 32 A CA -0.836 51.125 52.037 -0.127 0.000 0.679 32 A CB 1.347 20.174 19.000 -0.289 0.000 1.285 32 A HN 0.784 nan 8.150 nan 0.000 0.428 33 F N 0.238 120.063 119.950 -0.209 0.000 2.588 33 F HA 0.603 5.142 4.527 0.021 0.000 0.314 33 F C 0.983 176.668 175.800 -0.191 0.000 1.069 33 F CA -0.132 57.695 58.000 -0.288 0.000 0.931 33 F CB 2.149 40.956 39.000 -0.322 0.000 1.260 33 F HN 0.706 nan 8.300 nan 0.000 0.465 34 S N 0.104 115.796 115.700 -0.013 0.000 2.589 34 S HA 0.304 4.788 4.470 0.023 0.000 0.265 34 S C -0.021 174.594 174.600 0.024 0.000 1.342 34 S CA -0.807 57.386 58.200 -0.013 0.000 1.005 34 S CB 0.588 63.739 63.200 -0.082 0.000 0.909 34 S HN 0.655 nan 8.310 nan 0.000 0.555 38 S N 3.311 118.880 115.700 -0.217 0.000 2.525 38 S HA 0.441 4.925 4.470 0.023 0.000 0.285 38 S C 1.462 175.847 174.600 -0.358 0.000 1.283 38 S CA 0.424 58.140 58.200 -0.807 0.000 1.072 38 S CB 1.392 64.303 63.200 -0.480 0.000 0.867 38 S HN 1.411 nan 8.310 nan 0.000 0.492 39 A N 5.108 127.706 122.820 -0.370 0.000 1.902 39 A HA -0.053 4.281 4.320 0.023 0.000 0.217 39 A C 2.282 179.848 177.584 -0.030 0.000 1.181 39 A CA 1.768 53.728 52.037 -0.129 0.000 0.623 39 A CB -0.960 17.968 19.000 -0.121 0.000 0.818 39 A HN 0.788 nan 8.150 nan 0.000 0.443 40 K N -0.466 119.870 120.400 -0.106 0.000 2.057 40 K HA -0.052 4.282 4.320 0.023 0.000 0.207 40 K C 2.185 178.768 176.600 -0.028 0.000 1.049 40 K CA 1.631 57.887 56.287 -0.051 0.000 0.931 40 K CB -1.364 31.100 32.500 -0.061 0.000 0.714 40 K HN 0.632 nan 8.250 nan 0.000 0.440 41 G N -0.589 108.186 108.800 -0.042 0.000 2.422 41 G HA2 -0.205 3.769 3.960 0.023 0.000 0.218 41 G HA3 -0.205 3.769 3.960 0.023 0.000 0.218 41 G C 1.396 176.313 174.900 0.028 0.000 1.146 41 G CA 0.900 45.996 45.100 -0.006 0.000 0.769 41 G HN 0.541 nan 8.290 nan 0.000 0.547 42 F N 1.116 121.020 119.950 -0.076 0.000 2.134 42 F HA 0.200 4.736 4.527 0.016 0.000 0.299 42 F C 1.473 177.250 175.800 -0.037 0.000 1.097 42 F CA 0.263 58.232 58.000 -0.051 0.000 1.264 42 F CB -0.228 38.734 39.000 -0.062 0.000 1.001 42 F HN -0.060 nan 8.300 nan 0.000 0.479 46 S N -0.471 115.197 115.700 -0.054 0.000 2.564 46 S HA 0.108 4.592 4.470 0.023 0.000 0.278 46 S C 1.340 175.942 174.600 0.004 0.000 1.333 46 S CA -0.033 58.158 58.200 -0.014 0.000 1.048 46 S CB 2.378 65.582 63.200 0.005 0.000 0.900 46 S HN 0.370 nan 8.310 nan 0.000 0.505 47 Q N 2.173 121.978 119.800 0.009 0.000 2.084 47 Q HA -0.131 4.223 4.340 0.023 0.000 0.202 47 Q C 2.058 178.079 176.000 0.035 0.000 0.978 47 Q CA 1.610 57.424 55.803 0.019 0.000 0.844 47 Q CB -0.186 28.561 28.738 0.015 0.000 0.898 47 Q HN 0.750 nan 8.270 nan 0.000 0.426 48 K N -0.410 120.013 120.400 0.038 0.000 2.032 48 K HA -0.140 4.193 4.320 0.023 0.000 0.209 48 K C 2.412 179.052 176.600 0.067 0.000 1.048 48 K CA 1.747 58.064 56.287 0.051 0.000 0.927 48 K CB -1.277 31.255 32.500 0.054 0.000 0.712 48 K HN 0.774 nan 8.250 nan 0.000 0.441 49 T N -0.205 114.395 114.554 0.076 0.000 2.821 49 T HA -0.106 4.258 4.350 0.023 0.000 0.267 49 T C 1.705 176.477 174.700 0.119 0.000 1.046 49 T CA 1.090 63.253 62.100 0.105 0.000 1.139 49 T CB -0.258 68.689 68.868 0.132 0.000 0.871 49 T HN 0.232 nan 8.240 nan 0.000 0.454 50 E N 1.544 121.806 120.200 0.103 0.000 2.118 50 E HA -0.064 4.299 4.350 0.023 0.000 0.195 50 E C 2.581 179.236 176.600 0.091 0.000 0.992 50 E CA 1.780 58.245 56.400 0.109 0.000 0.804 50 E CB -0.824 28.917 29.700 0.068 0.000 0.741 50 E HN 0.952 nan 8.360 nan 0.000 0.458 51 E N 1.048 121.291 120.200 0.071 0.000 2.347 51 E HA -0.010 4.354 4.350 0.023 0.000 0.196 51 E C 2.129 178.768 176.600 0.065 0.000 1.008 51 E CA 0.725 57.163 56.400 0.063 0.000 0.852 51 E CB -0.682 29.049 29.700 0.052 0.000 0.783 51 E HN 0.248 nan 8.360 nan 0.000 0.505 52 L N -0.439 120.824 121.223 0.067 0.000 2.446 52 L HA 0.235 4.589 4.340 0.023 0.000 0.219 52 L C 1.077 177.964 176.870 0.029 0.000 1.116 52 L CA -0.184 54.689 54.840 0.055 0.000 0.844 52 L CB -0.155 41.941 42.059 0.062 0.000 0.970 52 L HN 0.211 nan 8.230 nan 0.000 0.457 53 L N 1.262 122.504 121.223 0.031 0.000 2.485 53 L HA 0.104 4.458 4.340 0.023 0.000 0.275 53 L C -1.863 175.021 176.870 0.024 0.000 1.207 53 L CA -1.549 53.276 54.840 -0.026 0.000 0.855 53 L CB -0.096 41.988 42.059 0.042 0.000 1.114 53 L HN -0.132 nan 8.230 nan 0.000 0.485 54 P HA 0.098 nan 4.420 nan 0.000 0.276 54 P C -0.663 176.774 177.300 0.229 0.000 1.261 54 P CA -0.565 62.587 63.100 0.086 0.000 0.800 54 P CB 0.627 32.363 31.700 0.060 0.000 1.066 55 Q N 0.844 120.746 119.800 0.170 0.000 2.306 55 Q HA 0.158 4.511 4.340 0.023 0.000 0.241 55 Q C -1.535 174.561 176.000 0.159 0.000 0.948 55 Q CA -1.167 54.725 55.803 0.150 0.000 0.886 55 Q CB 0.136 28.917 28.738 0.072 0.000 1.227 55 Q HN 0.446 nan 8.270 nan 0.000 0.457 56 P HA -0.088 nan 4.420 nan 0.000 0.220 56 P C 0.925 178.201 177.300 -0.040 0.000 1.148 56 P CA 2.079 65.099 63.100 -0.134 0.000 0.803 56 P CB 0.084 31.592 31.700 -0.320 0.000 0.782 57 H N -0.730 118.328 119.070 -0.020 0.000 2.548 57 H HA 0.128 4.698 4.556 0.023 0.000 0.268 57 H C 0.872 176.189 175.328 -0.018 0.000 0.975 57 H CA 0.135 56.169 56.048 -0.022 0.000 1.195 57 H CB -0.978 28.769 29.762 -0.026 0.000 1.397 57 H HN 0.239 nan 8.280 nan 0.000 0.572 58 E N 1.428 121.634 120.200 0.010 0.000 2.159 58 E HA 0.370 4.734 4.350 0.023 0.000 0.272 58 E C 0.564 177.153 176.600 -0.020 0.000 1.138 58 E CA -0.226 56.167 56.400 -0.011 0.000 0.915 58 E CB 0.047 29.768 29.700 0.036 0.000 1.028 58 E HN 0.801 nan 8.360 nan 0.000 0.423 59 R N 3.600 124.040 120.500 -0.100 0.000 2.641 59 R HA 0.105 4.459 4.340 0.023 0.000 0.269 59 R C 0.548 176.807 176.300 -0.068 0.000 1.074 59 R CA 0.418 56.467 56.100 -0.084 0.000 1.133 59 R CB -0.705 29.513 30.300 -0.138 0.000 1.029 59 R HN 0.937 nan 8.270 nan 0.000 0.488 60 N N -1.964 116.789 118.700 0.088 0.000 2.725 60 N HA -0.147 4.607 4.740 0.023 0.000 0.249 60 N C -1.088 174.693 175.510 0.452 0.000 1.103 60 N CA 0.921 54.135 53.050 0.274 0.000 0.707 60 N CB -1.324 37.323 38.487 0.267 0.000 1.043 60 N HN 0.452 nan 8.380 nan 0.000 0.553 61 V N -0.173 119.916 119.914 0.292 0.000 2.483 61 V HA 0.771 4.905 4.120 0.023 0.000 0.297 61 V C 0.368 176.324 176.094 -0.229 0.000 1.027 61 V CA -0.719 61.621 62.300 0.067 0.000 0.855 61 V CB 1.727 33.596 31.823 0.078 0.000 0.995 61 V HN 0.331 nan 8.190 nan 0.000 0.424 62 A N 4.534 126.763 122.820 -0.986 0.000 2.322 62 A HA 0.702 5.036 4.320 0.023 0.000 0.269 62 A C -0.221 176.982 177.584 -0.634 0.000 1.094 62 A CA -0.346 50.885 52.037 -1.344 0.000 0.807 62 A CB 0.858 18.375 19.000 -2.472 0.000 1.047 62 A HN 0.709 nan 8.150 nan 0.000 0.487 63 V N 2.882 122.496 119.914 -0.500 0.000 2.334 63 V HA 0.208 4.342 4.120 0.023 0.000 0.267 63 V C 0.397 176.329 176.094 -0.271 0.000 1.040 63 V CA -0.157 61.905 62.300 -0.397 0.000 0.866 63 V CB 0.670 32.172 31.823 -0.535 0.000 1.019 63 V HN 0.938 nan 8.190 nan 0.000 0.468 64 Q N 5.302 125.012 119.800 -0.150 0.000 2.274 64 Q HA 0.601 4.954 4.340 0.023 0.000 0.256 64 Q C -0.592 175.410 176.000 0.004 0.000 0.927 64 Q CA -0.459 55.328 55.803 -0.027 0.000 0.939 64 Q CB 1.307 30.069 28.738 0.038 0.000 1.201 64 Q HN 0.867 nan 8.270 nan 0.000 0.426 65 I N 0.645 121.236 120.570 0.034 0.000 2.750 65 I HA 0.738 4.922 4.170 0.023 0.000 0.308 65 I C -0.901 175.326 176.117 0.184 0.000 1.016 65 I CA -1.228 60.095 61.300 0.039 0.000 1.098 65 I CB 1.542 39.496 38.000 -0.076 0.000 1.279 65 I HN 0.554 nan 8.210 nan 0.000 0.454 66 F N 1.432 121.394 119.950 0.019 0.000 2.599 66 F HA 1.031 5.564 4.527 0.010 0.000 0.311 66 F C -0.299 175.531 175.800 0.050 0.000 1.076 66 F CA -0.604 57.425 58.000 0.049 0.000 0.937 66 F CB 1.640 40.673 39.000 0.055 0.000 1.282 66 F HN 0.918 nan 8.300 nan 0.000 0.460 67 G N 0.262 109.171 108.800 0.181 0.000 2.338 67 G HA2 0.419 4.393 3.960 0.023 0.000 0.295 67 G HA3 0.419 4.393 3.960 0.023 0.000 0.295 67 G C -0.743 174.241 174.900 0.141 0.000 1.461 67 G CA -0.348 44.785 45.100 0.055 0.000 0.817 67 G HN 1.311 nan 8.290 nan 0.000 0.556 68 S N -1.464 114.304 115.700 0.112 0.000 2.520 68 S HA 0.355 4.839 4.470 0.023 0.000 0.219 68 S C 0.369 175.061 174.600 0.153 0.000 1.028 68 S CA 0.283 58.569 58.200 0.144 0.000 0.921 68 S CB 0.580 63.850 63.200 0.116 0.000 0.844 68 S HN 0.497 nan 8.310 nan 0.000 0.495 69 E N 1.936 122.185 120.200 0.081 0.000 2.171 69 E HA 0.391 4.754 4.350 0.023 0.000 0.271 69 E C -2.200 174.382 176.600 -0.030 0.000 0.916 69 E CA -2.630 53.807 56.400 0.061 0.000 0.774 69 E CB 1.941 31.672 29.700 0.052 0.000 1.128 69 E HN -0.020 nan 8.360 nan 0.000 0.403 70 P HA -0.237 nan 4.420 nan 0.000 0.216 70 P C 1.003 178.204 177.300 -0.165 0.000 1.153 70 P CA 1.271 64.212 63.100 -0.265 0.000 0.858 70 P CB 0.095 31.427 31.700 -0.615 0.000 0.789 71 N N 0.379 119.025 118.700 -0.090 0.000 2.166 71 N HA -0.191 4.562 4.740 0.023 0.000 0.186 71 N C 1.411 176.896 175.510 -0.041 0.000 1.019 71 N CA 1.472 54.492 53.050 -0.051 0.000 0.856 71 N CB -0.680 37.800 38.487 -0.011 0.000 0.993 71 N HN 0.251 nan 8.380 nan 0.000 0.426 72 E N 0.672 120.851 120.200 -0.034 0.000 2.112 72 E HA 0.022 4.386 4.350 0.023 0.000 0.190 72 E C 2.325 178.902 176.600 -0.038 0.000 0.979 72 E CA 0.507 56.892 56.400 -0.024 0.000 0.814 72 E CB -0.014 29.672 29.700 -0.023 0.000 0.762 72 E HN 0.334 nan 8.360 nan 0.000 0.460 73 L N 0.795 121.981 121.223 -0.062 0.000 2.017 73 L HA -0.171 4.183 4.340 0.023 0.000 0.208 73 L C 2.566 179.376 176.870 -0.101 0.000 1.073 73 L CA 0.948 55.741 54.840 -0.080 0.000 0.745 73 L CB -0.319 41.693 42.059 -0.078 0.000 0.894 73 L HN 0.039 nan 8.230 nan 0.000 0.432 74 S N -0.626 115.006 115.700 -0.113 0.000 2.368 74 S HA -0.209 4.275 4.470 0.023 0.000 0.225 74 S C 1.887 176.443 174.600 -0.074 0.000 1.030 74 S CA 1.428 59.556 58.200 -0.120 0.000 0.999 74 S CB -0.151 62.977 63.200 -0.121 0.000 0.844 74 S HN 0.357 nan 8.310 nan 0.000 0.459 75 E N 1.877 122.054 120.200 -0.038 0.000 2.072 75 E HA -0.007 4.357 4.350 0.023 0.000 0.191 75 E C 2.009 178.637 176.600 0.046 0.000 0.985 75 E CA 1.317 57.721 56.400 0.005 0.000 0.801 75 E CB -0.531 29.180 29.700 0.018 0.000 0.750 75 E HN 0.373 nan 8.360 nan 0.000 0.452 76 A N 0.834 123.681 122.820 0.046 0.000 1.902 76 A HA -0.078 4.255 4.320 0.023 0.000 0.217 76 A C 2.453 179.987 177.584 -0.083 0.000 1.181 76 A CA 2.217 54.294 52.037 0.067 0.000 0.623 76 A CB -1.084 17.915 19.000 -0.002 0.000 0.818 76 A HN 0.383 nan 8.150 nan 0.000 0.443 77 A N -0.402 122.353 122.820 -0.108 0.000 1.902 77 A HA -0.177 4.157 4.320 0.023 0.000 0.217 77 A C 2.260 179.801 177.584 -0.071 0.000 1.181 77 A CA 1.767 53.727 52.037 -0.128 0.000 0.623 77 A CB -0.506 18.387 19.000 -0.177 0.000 0.818 77 A HN 0.569 nan 8.150 nan 0.000 0.443 78 R N -0.298 120.177 120.500 -0.041 0.000 2.081 78 R HA -0.080 4.274 4.340 0.023 0.000 0.235 78 R C 1.922 178.242 176.300 0.033 0.000 1.131 78 R CA 1.791 57.885 56.100 -0.011 0.000 0.960 78 R CB -0.368 29.927 30.300 -0.008 0.000 0.856 78 R HN 0.554 nan 8.270 nan 0.000 0.436 79 I N 0.718 121.337 120.570 0.082 0.000 2.252 79 I HA -0.273 3.911 4.170 0.023 0.000 0.245 79 I C 2.182 178.397 176.117 0.165 0.000 1.102 79 I CA 1.029 62.424 61.300 0.159 0.000 1.385 79 I CB -0.159 38.023 38.000 0.302 0.000 1.064 79 I HN 0.208 nan 8.210 nan 0.000 0.414 80 L N -0.121 121.148 121.223 0.076 0.000 2.131 80 L HA -0.182 4.172 4.340 0.023 0.000 0.210 80 L C 2.585 179.556 176.870 0.167 0.000 1.092 80 L CA 0.996 55.889 54.840 0.089 0.000 0.759 80 L CB -0.481 41.467 42.059 -0.185 0.000 0.903 80 L HN 0.156 nan 8.230 nan 0.000 0.435 81 S N -0.474 115.273 115.700 0.078 0.000 2.440 81 S HA -0.194 4.290 4.470 0.023 0.000 0.238 81 S C 1.751 176.381 174.600 0.049 0.000 1.010 81 S CA 1.039 59.279 58.200 0.067 0.000 0.972 81 S CB -0.197 63.019 63.200 0.026 0.000 0.774 81 S HN 0.459 nan 8.310 nan 0.000 0.501 82 E N 0.518 120.746 120.200 0.046 0.000 2.204 82 E HA -0.090 4.274 4.350 0.023 0.000 0.195 82 E C 1.846 178.425 176.600 -0.034 0.000 0.990 82 E CA 0.900 57.309 56.400 0.015 0.000 0.821 82 E CB 0.100 29.818 29.700 0.030 0.000 0.750 82 E HN 0.391 nan 8.360 nan 0.000 0.477 83 K N -1.250 119.103 120.400 -0.079 0.000 2.474 83 K HA 0.127 4.461 4.320 0.023 0.000 0.204 83 K C -0.510 175.835 176.600 -0.426 0.000 1.220 83 K CA -0.050 56.060 56.287 -0.295 0.000 0.966 83 K CB 0.842 33.050 32.500 -0.487 0.000 1.049 83 K HN -0.032 nan 8.250 nan 0.000 0.554 84 Y N 0.667 120.973 120.300 0.009 0.000 2.352 84 Y HA 0.053 4.617 4.550 0.024 0.000 0.339 84 Y C 1.015 176.941 175.900 0.044 0.000 0.992 84 Y CA -0.919 57.191 58.100 0.016 0.000 1.100 84 Y CB 1.598 40.048 38.460 -0.016 0.000 1.192 84 Y HN -0.244 nan 8.280 nan 0.000 0.458 85 K N -0.125 120.401 120.400 0.211 0.000 2.404 85 K HA 0.091 4.425 4.320 0.023 0.000 0.194 85 K C -0.660 176.106 176.600 0.276 0.000 1.023 85 K CA 0.147 56.541 56.287 0.179 0.000 1.094 85 K CB 0.088 32.659 32.500 0.118 0.000 0.841 85 K HN 0.687 nan 8.250 nan 0.000 0.523 86 W N 1.097 122.438 121.300 0.068 0.000 2.884 86 W HA 0.595 5.273 4.660 0.030 0.000 0.336 86 W C -2.006 174.539 176.519 0.043 0.000 1.038 86 W CA -2.665 54.706 57.345 0.044 0.000 1.247 86 W CB 0.974 30.427 29.460 -0.010 0.000 1.351 86 W HN -0.056 nan 8.180 nan 0.000 0.446 87 I N 4.936 125.678 120.570 0.287 0.000 2.433 87 I HA 0.258 4.442 4.170 0.023 0.000 0.292 87 I C -0.439 175.809 176.117 0.219 0.000 1.001 87 I CA -0.606 60.739 61.300 0.074 0.000 1.119 87 I CB 1.581 39.618 38.000 0.062 0.000 1.289 87 I HN 0.442 nan 8.210 nan 0.000 0.438 88 D N 4.732 125.167 120.400 0.058 0.000 2.350 88 D HA 0.530 5.184 4.640 0.023 0.000 0.245 88 D C -1.216 175.237 176.300 0.256 0.000 1.036 88 D CA -0.487 53.660 54.000 0.246 0.000 0.848 88 D CB 1.950 42.861 40.800 0.186 0.000 1.307 88 D HN 0.334 nan 8.370 nan 0.000 0.469 89 L N 3.915 125.351 121.223 0.355 0.000 2.272 89 L HA 0.432 4.785 4.340 0.023 0.000 0.289 89 L C -0.690 176.336 176.870 0.260 0.000 1.032 89 L CA -0.563 54.463 54.840 0.309 0.000 0.810 89 L CB 1.083 43.384 42.059 0.403 0.000 1.205 89 L HN 0.410 nan 8.230 nan 0.000 0.422 90 N N 4.543 123.375 118.700 0.220 0.000 2.405 90 N HA 0.265 5.018 4.740 0.023 0.000 0.260 90 N C -0.413 175.226 175.510 0.215 0.000 1.152 90 N CA 0.571 53.729 53.050 0.180 0.000 0.948 90 N CB 1.323 39.898 38.487 0.148 0.000 1.111 90 N HN 0.786 nan 8.380 nan 0.000 0.485 91 A N 2.463 125.408 122.820 0.208 0.000 2.674 91 A HA 0.476 4.809 4.320 0.023 0.000 0.286 91 A C 0.889 178.538 177.584 0.109 0.000 0.980 91 A CA -0.049 52.111 52.037 0.205 0.000 1.028 91 A CB 0.002 19.200 19.000 0.329 0.000 1.199 91 A HN 0.670 nan 8.150 nan 0.000 0.499 92 G N -1.434 107.423 108.800 0.095 0.000 2.512 92 G HA2 0.205 4.179 3.960 0.023 0.000 0.193 92 G HA3 0.205 4.179 3.960 0.023 0.000 0.193 92 G C 0.540 175.462 174.900 0.035 0.000 1.278 92 G CA 0.528 45.660 45.100 0.052 0.000 0.722 92 G HN 0.576 nan 8.290 nan 0.000 0.925 93 C N 3.638 122.962 119.300 0.040 0.000 2.378 93 C HA 0.250 4.724 4.460 0.023 0.000 0.395 93 C C -0.405 174.608 174.990 0.039 0.000 1.476 93 C CA -0.042 58.992 59.018 0.027 0.000 1.541 93 C CB 1.033 28.755 27.740 -0.032 0.000 2.524 93 C HN 0.339 nan 8.230 nan 0.000 0.595 94 P HA 0.081 nan 4.420 nan 0.000 0.267 94 P C 0.199 177.531 177.300 0.053 0.000 1.289 94 P CA 0.096 63.209 63.100 0.021 0.000 0.866 94 P CB -0.129 31.540 31.700 -0.051 0.000 1.309 95 V N 1.396 121.343 119.914 0.054 0.000 2.625 95 V HA -0.051 4.082 4.120 0.023 0.000 0.305 95 V C 2.603 178.725 176.094 0.047 0.000 1.055 95 V CA 1.158 63.483 62.300 0.042 0.000 1.209 95 V CB -0.582 31.244 31.823 0.004 0.000 0.877 95 V HN 0.172 nan 8.190 nan 0.000 0.489 96 R N 4.947 125.477 120.500 0.051 0.000 2.112 96 R HA -0.255 4.099 4.340 0.023 0.000 0.242 96 R C 2.374 178.710 176.300 0.059 0.000 1.137 96 R CA 2.952 59.087 56.100 0.060 0.000 0.944 96 R CB -1.545 28.784 30.300 0.048 0.000 0.857 96 R HN 0.918 nan 8.270 nan 0.000 0.435 97 K N 0.168 120.594 120.400 0.045 0.000 2.063 97 K HA 0.061 4.394 4.320 0.023 0.000 0.208 97 K C 2.519 179.159 176.600 0.066 0.000 1.048 97 K CA 1.722 58.040 56.287 0.052 0.000 0.928 97 K CB -1.020 31.506 32.500 0.043 0.000 0.713 97 K HN 0.386 nan 8.250 nan 0.000 0.442 98 V N 0.658 120.596 119.914 0.041 0.000 2.323 98 V HA -0.194 3.940 4.120 0.023 0.000 0.244 98 V C 2.497 178.650 176.094 0.099 0.000 1.041 98 V CA 1.599 63.929 62.300 0.050 0.000 1.025 98 V CB -0.066 31.709 31.823 -0.080 0.000 0.656 98 V HN 0.384 nan 8.190 nan 0.000 0.451 99 V N 0.424 120.401 119.914 0.104 0.000 2.407 99 V HA -0.247 3.887 4.120 0.023 0.000 0.248 99 V C 2.965 179.120 176.094 0.101 0.000 1.055 99 V CA 2.441 64.827 62.300 0.142 0.000 1.049 99 V CB -1.127 30.832 31.823 0.226 0.000 0.662 99 V HN 0.684 nan 8.190 nan 0.000 0.455 100 K N -0.164 120.290 120.400 0.089 0.000 2.147 100 K HA -0.215 4.119 4.320 0.023 0.000 0.205 100 K C 1.975 178.608 176.600 0.055 0.000 1.049 100 K CA 1.787 58.112 56.287 0.064 0.000 0.936 100 K CB -0.819 31.717 32.500 0.061 0.000 0.722 100 K HN 0.574 nan 8.250 nan 0.000 0.446 101 E N -1.483 118.763 120.200 0.078 0.000 2.427 101 E HA 0.262 4.626 4.350 0.023 0.000 0.196 101 E C 1.507 178.153 176.600 0.077 0.000 1.028 101 E CA 0.257 56.708 56.400 0.085 0.000 0.864 101 E CB -0.242 29.537 29.700 0.130 0.000 0.813 101 E HN 1.162 nan 8.360 nan 0.000 0.514 102 G N -0.171 108.668 108.800 0.065 0.000 2.141 102 G HA2 -0.201 3.773 3.960 0.023 0.000 0.242 102 G HA3 -0.201 3.773 3.960 0.023 0.000 0.242 102 G C 0.343 175.305 174.900 0.103 0.000 0.982 102 G CA 0.256 45.380 45.100 0.041 0.000 0.662 102 G HN 0.818 nan 8.290 nan 0.000 0.527 103 A N -0.916 121.995 122.820 0.151 0.000 2.420 103 A HA 1.061 5.395 4.320 0.023 0.000 0.291 103 A C 1.875 179.570 177.584 0.186 0.000 1.228 103 A CA 1.161 53.328 52.037 0.216 0.000 0.933 103 A CB 0.360 19.575 19.000 0.358 0.000 1.428 103 A HN 2.250 nan 8.150 nan 0.000 0.493 104 G N -0.642 108.278 108.800 0.200 0.000 2.596 104 G HA2 -0.053 3.921 3.960 0.023 0.000 0.295 104 G HA3 -0.053 3.921 3.960 0.023 0.000 0.295 104 G C 1.321 176.310 174.900 0.149 0.000 1.240 104 G CA 0.972 46.153 45.100 0.136 0.000 0.985 104 G HN 2.037 nan 8.290 nan 0.000 0.555 105 G N 0.119 109.007 108.800 0.146 0.000 2.498 105 G HA2 0.264 4.238 3.960 0.023 0.000 0.219 105 G HA3 0.264 4.238 3.960 0.023 0.000 0.219 105 G C 1.951 177.043 174.900 0.320 0.000 1.119 105 G CA 2.341 47.556 45.100 0.191 0.000 0.766 105 G HN 1.838 nan 8.290 nan 0.000 0.552 106 A N 0.476 123.447 122.820 0.252 0.000 2.121 106 A HA 0.176 4.510 4.320 0.023 0.000 0.218 106 A C 2.231 179.809 177.584 -0.009 0.000 1.154 106 A CA 0.604 52.659 52.037 0.029 0.000 0.679 106 A CB -0.227 18.756 19.000 -0.028 0.000 0.795 106 A HN 0.383 nan 8.150 nan 0.000 0.458 107 L N -0.727 120.556 121.223 0.100 0.000 2.353 107 L HA -0.087 4.267 4.340 0.023 0.000 0.220 107 L C 1.721 178.601 176.870 0.017 0.000 1.133 107 L CA 0.575 55.508 54.840 0.155 0.000 0.798 107 L CB -0.355 41.879 42.059 0.291 0.000 0.922 107 L HN 0.401 nan 8.230 nan 0.000 0.445 108 L N -0.999 120.183 121.223 -0.069 0.000 2.591 108 L HA -0.027 4.327 4.340 0.023 0.000 0.228 108 L C 2.128 178.986 176.870 -0.020 0.000 1.133 108 L CA 0.216 54.976 54.840 -0.134 0.000 0.880 108 L CB -0.244 41.782 42.059 -0.056 0.000 1.033 108 L HN 0.174 nan 8.230 nan 0.000 0.450 109 K N -0.048 120.270 120.400 -0.137 0.000 2.148 109 K HA -0.105 4.228 4.320 0.023 0.000 0.204 109 K C 0.486 177.005 176.600 -0.136 0.000 1.050 109 K CA 0.869 56.959 56.287 -0.327 0.000 0.942 109 K CB 0.114 32.221 32.500 -0.654 0.000 0.724 109 K HN 0.054 nan 8.250 nan 0.000 0.446 110 D N 0.053 120.433 120.400 -0.033 0.000 2.421 110 D HA 0.111 4.765 4.640 0.023 0.000 0.254 110 D C 0.490 176.890 176.300 0.167 0.000 1.238 110 D CA -0.206 53.825 54.000 0.052 0.000 0.919 110 D CB 0.914 41.739 40.800 0.042 0.000 1.152 110 D HN -0.082 nan 8.370 nan 0.000 0.552 111 L N 2.738 124.051 121.223 0.151 0.000 2.456 111 L HA 0.002 4.356 4.340 0.023 0.000 0.224 111 L C 2.230 179.255 176.870 0.258 0.000 1.148 111 L CA 0.533 55.515 54.840 0.238 0.000 0.825 111 L CB 0.010 42.176 42.059 0.179 0.000 0.937 111 L HN 0.190 nan 8.230 nan 0.000 0.450 112 R N -0.942 119.676 120.500 0.197 0.000 2.073 112 R HA -0.144 4.210 4.340 0.023 0.000 0.229 112 R C 2.204 178.642 176.300 0.230 0.000 1.120 112 R CA 1.113 57.315 56.100 0.169 0.000 0.967 112 R CB -0.388 29.983 30.300 0.119 0.000 0.862 112 R HN 0.303 nan 8.270 nan 0.000 0.436 113 H N -0.085 119.092 119.070 0.179 0.000 2.428 113 H HA -0.089 4.481 4.556 0.022 0.000 0.296 113 H C 1.649 177.143 175.328 0.278 0.000 1.062 113 H CA 1.275 57.466 56.048 0.238 0.000 1.350 113 H CB -0.026 29.846 29.762 0.184 0.000 1.403 113 H HN 0.126 nan 8.280 nan 0.000 0.533 114 F N 1.266 121.308 119.950 0.154 0.000 2.134 114 F HA -0.097 4.443 4.527 0.021 0.000 0.299 114 F C 2.686 178.523 175.800 0.062 0.000 1.097 114 F CA 1.730 59.783 58.000 0.088 0.000 1.264 114 F CB -0.447 38.621 39.000 0.114 0.000 1.001 114 F HN 0.070 nan 8.300 nan 0.000 0.479 115 R N -1.090 119.435 120.500 0.042 0.000 2.091 115 R HA -0.262 4.092 4.340 0.023 0.000 0.238 115 R C 2.378 178.666 176.300 -0.021 0.000 1.136 115 R CA 1.893 57.961 56.100 -0.054 0.000 0.959 115 R CB -1.032 29.300 30.300 0.053 0.000 0.856 115 R HN 0.424 nan 8.270 nan 0.000 0.437 116 Y N 1.408 121.636 120.300 -0.118 0.000 2.097 116 Y HA -0.224 4.341 4.550 0.025 0.000 0.282 116 Y C 1.897 177.688 175.900 -0.182 0.000 1.152 116 Y CA 1.612 59.628 58.100 -0.139 0.000 1.136 116 Y CB -0.599 37.767 38.460 -0.158 0.000 0.975 116 Y HN 0.054 nan 8.280 nan 0.000 0.498 117 I N -1.083 119.269 120.570 -0.364 0.000 2.179 117 I HA -0.315 3.869 4.170 0.023 0.000 0.242 117 I C 2.306 178.272 176.117 -0.252 0.000 1.088 117 I CA 1.419 62.475 61.300 -0.408 0.000 1.357 117 I CB -0.510 37.323 38.000 -0.279 0.000 1.051 117 I HN 0.067 nan 8.210 nan 0.000 0.409 118 V N 0.642 120.400 119.914 -0.260 0.000 2.358 118 V HA -0.270 3.864 4.120 0.023 0.000 0.246 118 V C 2.588 178.684 176.094 0.002 0.000 1.047 118 V CA 1.841 64.078 62.300 -0.106 0.000 1.035 118 V CB -0.780 30.850 31.823 -0.321 0.000 0.658 118 V HN 0.407 nan 8.190 nan 0.000 0.452 119 R N -0.052 120.420 120.500 -0.046 0.000 2.073 119 R HA -0.158 4.196 4.340 0.023 0.000 0.234 119 R C 2.349 178.627 176.300 -0.037 0.000 1.134 119 R CA 1.577 57.675 56.100 -0.003 0.000 0.952 119 R CB -0.132 30.187 30.300 0.032 0.000 0.850 119 R HN 0.482 nan 8.270 nan 0.000 0.433 120 E N 0.701 120.844 120.200 -0.096 0.000 2.106 120 E HA -0.188 4.175 4.350 0.023 0.000 0.192 120 E C 2.110 178.601 176.600 -0.181 0.000 0.984 120 E CA 0.863 57.182 56.400 -0.136 0.000 0.806 120 E CB -0.165 29.397 29.700 -0.229 0.000 0.750 120 E HN 0.414 nan 8.360 nan 0.000 0.458 121 L N 0.601 121.681 121.223 -0.239 0.000 2.093 121 L HA -0.170 4.184 4.340 0.023 0.000 0.208 121 L C 2.694 179.233 176.870 -0.552 0.000 1.085 121 L CA 0.864 55.454 54.840 -0.418 0.000 0.755 121 L CB -0.169 41.580 42.059 -0.518 0.000 0.904 121 L HN 0.045 nan 8.230 nan 0.000 0.435 122 R N 0.850 121.152 120.500 -0.331 0.000 2.091 122 R HA -0.200 4.154 4.340 0.023 0.000 0.238 122 R C 2.080 178.310 176.300 -0.117 0.000 1.136 122 R CA 1.697 57.716 56.100 -0.136 0.000 0.959 122 R CB -0.204 30.177 30.300 0.135 0.000 0.856 122 R HN 0.202 nan 8.270 nan 0.000 0.437 123 K N -0.699 119.641 120.400 -0.100 0.000 2.147 123 K HA 0.009 4.343 4.320 0.023 0.000 0.205 123 K C 1.877 178.423 176.600 -0.089 0.000 1.049 123 K CA 1.583 57.828 56.287 -0.069 0.000 0.936 123 K CB 0.067 32.537 32.500 -0.049 0.000 0.722 123 K HN 0.084 nan 8.250 nan 0.000 0.446 124 S N 0.214 115.828 115.700 -0.144 0.000 2.503 124 S HA 0.053 4.537 4.470 0.023 0.000 0.217 124 S C 0.367 174.883 174.600 -0.138 0.000 0.999 124 S CA -0.011 58.111 58.200 -0.130 0.000 0.914 124 S CB 0.510 63.625 63.200 -0.142 0.000 0.782 124 S HN -0.069 nan 8.310 nan 0.000 0.520 125 V N 3.394 123.189 119.914 -0.198 0.000 2.368 125 V HA 0.163 4.296 4.120 0.023 0.000 0.266 125 V C 1.238 177.308 176.094 -0.041 0.000 1.045 125 V CA -0.127 62.090 62.300 -0.138 0.000 0.899 125 V CB 1.030 32.717 31.823 -0.227 0.000 1.006 125 V HN 0.498 nan 8.190 nan 0.000 0.470 126 S N 3.654 119.350 115.700 -0.007 0.000 2.436 126 S HA 0.039 4.523 4.470 0.023 0.000 0.228 126 S C 1.233 175.854 174.600 0.036 0.000 1.014 126 S CA 0.600 58.807 58.200 0.012 0.000 0.950 126 S CB 0.042 63.248 63.200 0.011 0.000 0.784 126 S HN 0.780 nan 8.310 nan 0.000 0.504 127 G N 1.208 110.045 108.800 0.063 0.000 3.182 127 G HA2 0.366 4.340 3.960 0.023 0.000 0.167 127 G HA3 0.366 4.340 3.960 0.023 0.000 0.167 127 G C -0.641 174.326 174.900 0.112 0.000 1.537 127 G CA -0.835 44.313 45.100 0.081 0.000 1.046 127 G HN 0.418 nan 8.290 nan 0.000 0.580 128 K N -0.025 120.458 120.400 0.139 0.000 2.297 128 K HA 0.340 4.674 4.320 0.023 0.000 0.286 128 K C -1.584 175.240 176.600 0.373 0.000 1.053 128 K CA -0.487 55.883 56.287 0.138 0.000 0.940 128 K CB 0.512 32.963 32.500 -0.081 0.000 1.019 128 K HN 0.145 nan 8.250 nan 0.000 0.475 129 F N 4.162 124.196 119.950 0.140 0.000 2.449 129 F HA 0.350 4.890 4.527 0.022 0.000 0.342 129 F C -0.749 175.185 175.800 0.224 0.000 1.127 129 F CA -0.845 57.268 58.000 0.189 0.000 0.975 129 F CB 0.943 39.998 39.000 0.092 0.000 1.146 129 F HN 0.534 nan 8.300 nan 0.000 0.444 130 S N 4.502 120.423 115.700 0.368 0.000 2.677 130 S HA 0.934 5.417 4.470 0.023 0.000 0.304 130 S C -1.371 173.293 174.600 0.106 0.000 1.108 130 S CA -0.775 57.554 58.200 0.215 0.000 0.944 130 S CB 2.021 65.679 63.200 0.764 0.000 1.127 130 S HN 0.481 nan 8.310 nan 0.000 0.511 131 V N 1.017 121.016 119.914 0.142 0.000 2.638 131 V HA 0.579 4.713 4.120 0.023 0.000 0.306 131 V C -0.595 175.731 176.094 0.387 0.000 1.052 131 V CA -0.716 61.710 62.300 0.211 0.000 0.885 131 V CB 1.898 33.782 31.823 0.102 0.000 0.999 131 V HN 0.999 nan 8.190 nan 0.000 0.424 132 K N 2.402 123.016 120.400 0.357 0.000 2.307 132 K HA 0.756 5.090 4.320 0.023 0.000 0.263 132 K C -0.576 176.160 176.600 0.226 0.000 0.973 132 K CA -0.098 56.383 56.287 0.324 0.000 0.846 132 K CB 1.818 34.401 32.500 0.137 0.000 1.100 132 K HN 0.855 nan 8.250 nan 0.000 0.438 133 T N 2.142 116.826 114.554 0.216 0.000 2.618 133 T HA 0.545 4.909 4.350 0.023 0.000 0.293 133 T C -1.083 173.680 174.700 0.104 0.000 1.093 133 T CA -0.666 61.519 62.100 0.143 0.000 1.061 133 T CB 1.098 70.052 68.868 0.143 0.000 1.498 133 T HN 0.646 nan 8.240 nan 0.000 0.494 134 R N -0.315 120.203 120.500 0.030 0.000 3.018 134 R HA 0.572 4.926 4.340 0.023 0.000 0.243 134 R C 1.171 177.454 176.300 -0.028 0.000 1.315 134 R CA -0.814 55.267 56.100 -0.032 0.000 1.039 134 R CB 0.707 30.928 30.300 -0.132 0.000 1.315 134 R HN 0.443 nan 8.270 nan 0.000 0.492 135 L N 0.311 121.495 121.223 -0.065 0.000 2.291 135 L HA 0.146 4.500 4.340 0.023 0.000 0.214 135 L C 0.969 177.817 176.870 -0.038 0.000 1.120 135 L CA 0.747 55.562 54.840 -0.041 0.000 0.799 135 L CB -0.156 41.865 42.059 -0.064 0.000 0.925 135 L HN 0.854 nan 8.230 nan 0.000 0.446 136 G N -3.030 105.736 108.800 -0.056 0.000 2.321 136 G HA2 -0.066 3.908 3.960 0.023 0.000 0.298 136 G HA3 -0.066 3.908 3.960 0.023 0.000 0.298 136 G C -0.685 174.211 174.900 -0.007 0.000 1.385 136 G CA -0.246 44.844 45.100 -0.016 0.000 0.856 136 G HN -0.004 nan 8.290 nan 0.000 0.584 137 W N 0.463 121.709 121.300 -0.090 0.000 2.381 137 W HA 0.009 4.681 4.660 0.021 0.000 0.321 137 W C 1.718 178.195 176.519 -0.069 0.000 1.196 137 W CA 2.557 59.855 57.345 -0.078 0.000 1.304 137 W CB 0.246 29.671 29.460 -0.059 0.000 1.166 137 W HN 0.764 nan 8.180 nan 0.000 0.473 138 E N 0.251 120.353 120.200 -0.162 0.000 2.606 138 E HA 0.131 4.495 4.350 0.023 0.000 0.224 138 E C 0.116 176.645 176.600 -0.118 0.000 0.930 138 E CA -0.253 55.988 56.400 -0.265 0.000 1.125 138 E CB 0.314 29.936 29.700 -0.128 0.000 1.123 138 E HN 0.122 nan 8.360 nan 0.000 0.522 139 K N 0.569 120.939 120.400 -0.050 0.000 2.509 139 K HA 0.340 4.674 4.320 0.023 0.000 0.266 139 K C -0.968 175.612 176.600 -0.033 0.000 0.987 139 K CA -1.013 55.251 56.287 -0.039 0.000 0.868 139 K CB 0.919 33.415 32.500 -0.006 0.000 1.421 139 K HN -0.179 nan 8.250 nan 0.000 0.444 140 N N 1.564 120.244 118.700 -0.033 0.000 2.416 140 N HA 0.000 4.754 4.740 0.023 0.000 0.265 140 N C -0.819 174.691 175.510 -0.000 0.000 1.195 140 N CA 0.276 53.311 53.050 -0.025 0.000 0.943 140 N CB 0.361 38.832 38.487 -0.027 0.000 1.115 140 N HN 0.660 nan 8.380 nan 0.000 0.481 141 E N 2.666 122.872 120.200 0.010 0.000 2.995 141 E HA 0.039 4.403 4.350 0.023 0.000 0.203 141 E C 0.846 177.472 176.600 0.044 0.000 0.980 141 E CA -0.156 56.263 56.400 0.031 0.000 1.172 141 E CB 0.625 30.348 29.700 0.039 0.000 1.088 141 E HN 0.330 nan 8.360 nan 0.000 0.463 142 V N 1.110 121.045 119.914 0.035 0.000 2.490 142 V HA -0.259 3.874 4.120 0.023 0.000 0.250 142 V C 1.861 178.012 176.094 0.096 0.000 1.061 142 V CA 2.016 64.350 62.300 0.058 0.000 1.064 142 V CB -0.015 31.824 31.823 0.026 0.000 0.670 142 V HN 0.330 nan 8.190 nan 0.000 0.461 143 E N -0.446 119.799 120.200 0.075 0.000 2.110 143 E HA -0.283 4.080 4.350 0.023 0.000 0.193 143 E C 2.139 178.824 176.600 0.141 0.000 0.988 143 E CA 1.496 57.959 56.400 0.105 0.000 0.804 143 E CB -0.093 29.648 29.700 0.067 0.000 0.745 143 E HN 0.747 nan 8.360 nan 0.000 0.458 144 E N 0.963 121.231 120.200 0.113 0.000 2.072 144 E HA -0.161 4.203 4.350 0.023 0.000 0.191 144 E C 2.110 178.805 176.600 0.158 0.000 0.985 144 E CA 0.641 57.112 56.400 0.119 0.000 0.801 144 E CB 0.027 29.786 29.700 0.097 0.000 0.750 144 E HN 0.190 nan 8.360 nan 0.000 0.452 145 I N 0.267 120.937 120.570 0.166 0.000 2.226 145 I HA -0.269 3.915 4.170 0.023 0.000 0.245 145 I C 2.284 178.562 176.117 0.269 0.000 1.100 145 I CA 1.100 62.533 61.300 0.223 0.000 1.374 145 I CB -0.299 37.780 38.000 0.131 0.000 1.057 145 I HN 0.248 nan 8.210 nan 0.000 0.413 146 Y N 1.517 121.879 120.300 0.103 0.000 2.224 146 Y HA -0.258 4.305 4.550 0.022 0.000 0.289 146 Y C 2.745 178.684 175.900 0.065 0.000 1.146 146 Y CA 1.639 59.785 58.100 0.078 0.000 1.182 146 Y CB -0.292 38.197 38.460 0.048 0.000 0.983 146 Y HN -0.017 nan 8.280 nan 0.000 0.524 147 R N 0.158 120.735 120.500 0.127 0.000 2.081 147 R HA -0.161 4.193 4.340 0.023 0.000 0.235 147 R C 2.174 178.468 176.300 -0.009 0.000 1.131 147 R CA 1.986 58.106 56.100 0.033 0.000 0.960 147 R CB -0.479 29.869 30.300 0.081 0.000 0.856 147 R HN 0.451 nan 8.270 nan 0.000 0.436 148 I N 0.851 121.453 120.570 0.053 0.000 2.127 148 I HA -0.345 3.839 4.170 0.023 0.000 0.241 148 I C 2.211 178.301 176.117 -0.044 0.000 1.075 148 I CA 1.386 62.710 61.300 0.040 0.000 1.334 148 I CB -0.299 37.785 38.000 0.141 0.000 1.040 148 I HN 0.233 nan 8.210 nan 0.000 0.405 149 L N -0.157 121.031 121.223 -0.058 0.000 2.012 149 L HA -0.218 4.135 4.340 0.023 0.000 0.210 149 L C 2.618 179.357 176.870 -0.219 0.000 1.073 149 L CA 1.179 55.926 54.840 -0.154 0.000 0.748 149 L CB -0.803 41.168 42.059 -0.147 0.000 0.891 149 L HN 0.099 nan 8.230 nan 0.000 0.431 150 V N -0.119 119.608 119.914 -0.311 0.000 2.295 150 V HA -0.276 3.857 4.120 0.023 0.000 0.246 150 V C 2.403 178.412 176.094 -0.141 0.000 1.049 150 V CA 1.877 64.012 62.300 -0.276 0.000 1.024 150 V CB -0.519 31.099 31.823 -0.342 0.000 0.648 150 V HN 0.454 nan 8.190 nan 0.000 0.447 151 E N -0.273 119.866 120.200 -0.101 0.000 2.153 151 E HA -0.186 4.178 4.350 0.023 0.000 0.194 151 E C 1.920 178.497 176.600 -0.039 0.000 0.988 151 E CA 0.989 57.357 56.400 -0.052 0.000 0.811 151 E CB -0.064 29.619 29.700 -0.027 0.000 0.746 151 E HN 0.552 nan 8.360 nan 0.000 0.466 152 E N -0.505 119.668 120.200 -0.046 0.000 2.476 152 E HA 0.030 4.394 4.350 0.023 0.000 0.191 152 E C 0.948 177.553 176.600 0.009 0.000 1.064 152 E CA 0.521 56.911 56.400 -0.016 0.000 0.866 152 E CB 0.709 30.397 29.700 -0.020 0.000 0.952 152 E HN 0.378 nan 8.360 nan 0.000 0.492 153 G N 0.973 109.759 108.800 -0.023 0.000 2.136 153 G HA2 -0.277 3.697 3.960 0.023 0.000 0.242 153 G HA3 -0.277 3.697 3.960 0.023 0.000 0.242 153 G C 0.443 175.342 174.900 -0.002 0.000 0.989 153 G CA 0.276 45.374 45.100 -0.002 0.000 0.682 153 G HN 0.188 nan 8.290 nan 0.000 0.522 154 V N 0.896 120.749 119.914 -0.102 0.000 2.740 154 V HA 0.145 4.279 4.120 0.023 0.000 0.303 154 V C 1.442 177.441 176.094 -0.158 0.000 1.054 154 V CA 0.751 62.902 62.300 -0.248 0.000 1.106 154 V CB 1.153 32.729 31.823 -0.412 0.000 0.957 154 V HN 0.347 nan 8.190 nan 0.000 0.486 155 D N 2.155 122.484 120.400 -0.120 0.000 2.183 155 D HA 0.080 4.734 4.640 0.023 0.000 0.205 155 D C 0.522 176.760 176.300 -0.104 0.000 0.962 155 D CA 0.922 54.873 54.000 -0.082 0.000 0.849 155 D CB 0.662 41.435 40.800 -0.045 0.000 0.978 155 D HN 0.707 nan 8.370 nan 0.000 0.488 156 E N -0.196 119.937 120.200 -0.112 0.000 2.390 156 E HA 0.498 4.862 4.350 0.023 0.000 0.277 156 E C -1.292 175.212 176.600 -0.159 0.000 0.939 156 E CA -0.638 55.684 56.400 -0.129 0.000 0.769 156 E CB 3.365 32.962 29.700 -0.172 0.000 1.251 156 E HN -0.264 nan 8.360 nan 0.000 0.450 157 V N 2.020 121.812 119.914 -0.204 0.000 2.709 157 V HA 0.479 4.613 4.120 0.023 0.000 0.308 157 V C -1.401 174.563 176.094 -0.216 0.000 1.062 157 V CA -0.757 61.489 62.300 -0.089 0.000 0.901 157 V CB 1.353 33.257 31.823 0.135 0.000 1.003 157 V HN 0.515 nan 8.190 nan 0.000 0.425 158 F N 4.722 124.865 119.950 0.323 0.000 2.449 158 F HA 0.677 5.219 4.527 0.026 0.000 0.342 158 F C -0.014 175.925 175.800 0.232 0.000 1.127 158 F CA -0.537 57.655 58.000 0.321 0.000 0.975 158 F CB 1.494 40.654 39.000 0.268 0.000 1.146 158 F HN 0.182 nan 8.300 nan 0.000 0.444 159 I N 2.900 123.679 120.570 0.350 0.000 2.410 159 I HA 0.212 4.396 4.170 0.023 0.000 0.286 159 I C -0.414 175.867 176.117 0.274 0.000 1.009 159 I CA -0.607 60.847 61.300 0.257 0.000 1.111 159 I CB 1.701 39.810 38.000 0.182 0.000 1.262 159 I HN 0.661 nan 8.210 nan 0.000 0.443 160 H N 5.490 124.625 119.070 0.108 0.000 2.800 160 H HA 0.151 4.720 4.556 0.022 0.000 0.291 160 H C 0.301 175.650 175.328 0.035 0.000 1.076 160 H CA -0.619 55.467 56.048 0.064 0.000 1.452 160 H CB 1.036 30.790 29.762 -0.014 0.000 1.461 160 H HN 0.675 nan 8.280 nan 0.000 0.488 161 T N 3.993 118.738 114.554 0.318 0.000 4.309 161 T HA 0.266 4.629 4.350 0.023 0.000 0.242 161 T C 0.291 174.952 174.700 -0.064 0.000 1.142 161 T CA -0.495 61.673 62.100 0.114 0.000 1.042 161 T CB -0.506 68.469 68.868 0.179 0.000 1.366 161 T HN 0.575 nan 8.240 nan 0.000 0.942 162 R N 0.439 120.771 120.500 -0.280 0.000 2.774 162 R HA 0.550 4.903 4.340 0.023 0.000 0.272 162 R C -0.038 176.053 176.300 -0.348 0.000 1.000 162 R CA -0.869 55.003 56.100 -0.380 0.000 0.906 162 R CB 1.798 31.716 30.300 -0.637 0.000 1.227 162 R HN 0.548 nan 8.270 nan 0.000 0.468 163 T N -1.994 112.381 114.554 -0.298 0.000 2.849 163 T HA 0.141 4.505 4.350 0.023 0.000 0.284 163 T C 1.403 175.882 174.700 -0.368 0.000 1.004 163 T CA -0.815 61.115 62.100 -0.283 0.000 1.021 163 T CB 1.010 69.724 68.868 -0.257 0.000 1.013 163 T HN 0.199 nan 8.240 nan 0.000 0.527 164 V N 1.736 121.419 119.914 -0.385 0.000 2.407 164 V HA -0.160 3.974 4.120 0.023 0.000 0.248 164 V C 2.927 178.688 176.094 -0.554 0.000 1.055 164 V CA 1.959 64.000 62.300 -0.432 0.000 1.049 164 V CB -1.155 30.449 31.823 -0.365 0.000 0.662 164 V HN 0.901 nan 8.190 nan 0.000 0.455 165 V N -1.691 117.797 119.914 -0.710 0.000 2.594 165 V HA -0.279 3.855 4.120 0.023 0.000 0.253 165 V C 2.110 177.996 176.094 -0.345 0.000 1.069 165 V CA 1.798 63.748 62.300 -0.584 0.000 1.082 165 V CB -1.019 30.459 31.823 -0.575 0.000 0.680 165 V HN 0.544 nan 8.190 nan 0.000 0.469 166 Q N 0.270 119.876 119.800 -0.323 0.000 2.291 166 Q HA -0.028 4.326 4.340 0.023 0.000 0.205 166 Q C 1.794 177.664 176.000 -0.217 0.000 0.970 166 Q CA 1.026 56.683 55.803 -0.243 0.000 0.876 166 Q CB -0.024 28.558 28.738 -0.259 0.000 0.935 166 Q HN 0.799 nan 8.270 nan 0.000 0.455 167 S N -0.902 114.638 115.700 -0.267 0.000 4.138 167 S HA -0.285 4.199 4.470 0.023 0.000 0.574 167 S C 0.288 174.670 174.600 -0.364 0.000 1.895 167 S CA 1.692 59.770 58.200 -0.204 0.000 4.239 167 S CB -1.240 61.966 63.200 0.010 0.000 0.264 167 S HN 0.472 nan 8.310 nan 0.000 0.489 168 F N 2.533 122.467 119.950 -0.027 0.000 2.668 168 F HA 0.304 4.845 4.527 0.023 0.000 0.301 168 F C 1.271 177.064 175.800 -0.011 0.000 1.106 168 F CA 0.475 58.485 58.000 0.016 0.000 1.289 168 F CB 0.271 39.293 39.000 0.036 0.000 1.006 168 F HN 0.548 nan 8.300 nan 0.000 0.535 169 T N -2.275 112.299 114.554 0.032 0.000 2.847 169 T HA 0.693 5.057 4.350 0.023 0.000 0.279 169 T C 0.881 175.547 174.700 -0.056 0.000 0.984 169 T CA 0.010 62.106 62.100 -0.006 0.000 0.988 169 T CB 1.393 70.244 68.868 -0.028 0.000 1.040 169 T HN 0.520 nan 8.240 nan 0.000 0.528 170 G N 1.015 109.779 108.800 -0.059 0.000 2.697 170 G HA2 -0.118 3.856 3.960 0.023 0.000 0.240 170 G HA3 -0.118 3.856 3.960 0.023 0.000 0.240 170 G C -0.349 174.499 174.900 -0.087 0.000 1.346 170 G CA 0.007 45.057 45.100 -0.084 0.000 0.887 170 G HN 1.275 nan 8.290 nan 0.000 0.569 171 R N -0.746 119.680 120.500 -0.124 0.000 2.854 171 R HA 0.800 5.153 4.340 0.023 0.000 0.271 171 R C 0.099 176.278 176.300 -0.201 0.000 0.996 171 R CA -0.303 55.702 56.100 -0.158 0.000 0.961 171 R CB 1.585 31.761 30.300 -0.208 0.000 1.182 171 R HN 1.814 nan 8.270 nan 0.000 0.479 172 A N 1.726 124.400 122.820 -0.242 0.000 2.444 172 A HA 0.091 4.425 4.320 0.023 0.000 0.273 172 A C -0.237 177.027 177.584 -0.534 0.000 1.136 172 A CA -0.178 51.701 52.037 -0.263 0.000 0.799 172 A CB 0.055 18.978 19.000 -0.128 0.000 1.081 172 A HN 0.733 nan 8.150 nan 0.000 0.509 173 E N 3.705 123.740 120.200 -0.275 0.000 1.964 173 E HA 0.171 4.535 4.350 0.023 0.000 0.264 173 E C 0.335 176.906 176.600 -0.048 0.000 1.120 173 E CA -0.418 55.854 56.400 -0.213 0.000 1.061 173 E CB -0.262 29.365 29.700 -0.121 0.000 1.190 173 E HN 0.724 nan 8.360 nan 0.000 0.459 174 W N 2.033 123.345 121.300 0.020 0.000 2.325 174 W HA -0.179 4.494 4.660 0.022 0.000 0.299 174 W C 1.627 178.147 176.519 0.002 0.000 1.215 174 W CA 0.932 58.289 57.345 0.020 0.000 1.244 174 W CB -0.690 28.787 29.460 0.028 0.000 1.140 174 W HN 0.412 nan 8.180 nan 0.000 0.523 175 K N 0.932 121.452 120.400 0.200 0.000 2.442 175 K HA -0.005 4.329 4.320 0.023 0.000 0.198 175 K C 2.026 178.660 176.600 0.057 0.000 1.042 175 K CA 1.231 57.584 56.287 0.110 0.000 0.958 175 K CB -0.499 32.046 32.500 0.074 0.000 0.766 175 K HN -0.060 nan 8.250 nan 0.000 0.474 176 A N 0.305 123.153 122.820 0.047 0.000 2.019 176 A HA -0.084 4.250 4.320 0.023 0.000 0.219 176 A C 1.739 179.324 177.584 0.001 0.000 1.164 176 A CA 1.229 53.275 52.037 0.015 0.000 0.644 176 A CB -0.494 18.509 19.000 0.004 0.000 0.805 176 A HN 0.335 nan 8.150 nan 0.000 0.449 177 L N -0.863 120.367 121.223 0.012 0.000 2.591 177 L HA 0.037 4.391 4.340 0.023 0.000 0.228 177 L C 2.420 179.250 176.870 -0.067 0.000 1.133 177 L CA 0.727 55.538 54.840 -0.047 0.000 0.880 177 L CB -0.228 41.809 42.059 -0.036 0.000 1.033 177 L HN 0.419 nan 8.230 nan 0.000 0.450 178 S N 0.454 116.139 115.700 -0.025 0.000 2.423 178 S HA -0.114 4.369 4.470 0.023 0.000 0.231 178 S C 1.965 176.541 174.600 -0.040 0.000 1.014 178 S CA 1.279 59.462 58.200 -0.028 0.000 0.965 178 S CB -0.100 63.100 63.200 -0.000 0.000 0.785 178 S HN 0.390 nan 8.310 nan 0.000 0.495 179 V N 0.172 120.062 119.914 -0.040 0.000 2.809 179 V HA 0.222 4.356 4.120 0.023 0.000 0.256 179 V C 0.836 176.897 176.094 -0.055 0.000 1.080 179 V CA 0.553 62.832 62.300 -0.034 0.000 1.102 179 V CB -1.096 30.714 31.823 -0.021 0.000 0.705 179 V HN 0.340 nan 8.190 nan 0.000 0.475 180 L N 1.865 123.017 121.223 -0.118 0.000 2.367 180 L HA 0.340 4.693 4.340 0.023 0.000 0.275 180 L C 0.552 177.350 176.870 -0.120 0.000 1.129 180 L CA 0.171 54.900 54.840 -0.184 0.000 0.839 180 L CB 0.603 42.356 42.059 -0.510 0.000 1.133 180 L HN 0.322 nan 8.230 nan 0.000 0.453 181 E N 4.340 124.528 120.200 -0.020 0.000 2.070 181 E HA 0.051 4.414 4.350 0.023 0.000 0.282 181 E C -0.636 176.012 176.600 0.079 0.000 1.104 181 E CA -0.773 55.641 56.400 0.022 0.000 0.876 181 E CB 0.586 30.317 29.700 0.051 0.000 1.055 181 E HN 0.285 nan 8.360 nan 0.000 0.401 182 K N 4.061 124.472 120.400 0.018 0.000 2.054 182 K HA 0.038 4.372 4.320 0.023 0.000 0.242 182 K C 0.651 177.313 176.600 0.103 0.000 1.157 182 K CA 0.007 56.336 56.287 0.069 0.000 1.079 182 K CB 0.017 32.496 32.500 -0.036 0.000 1.331 182 K HN 0.279 nan 8.250 nan 0.000 0.317 183 R N 0.447 121.048 120.500 0.170 0.000 2.236 183 R HA 0.116 4.470 4.340 0.023 0.000 0.208 183 R C 1.431 177.744 176.300 0.023 0.000 1.036 183 R CA 0.729 56.868 56.100 0.065 0.000 1.001 183 R CB -0.840 29.484 30.300 0.039 0.000 0.896 183 R HN 0.707 nan 8.270 nan 0.000 0.464 184 I N -3.700 116.898 120.570 0.047 0.000 3.042 184 I HA 0.623 4.807 4.170 0.023 0.000 0.310 184 I C -2.976 173.136 176.117 -0.008 0.000 1.117 184 I CA -3.640 57.653 61.300 -0.013 0.000 1.003 184 I CB 2.317 40.276 38.000 -0.067 0.000 1.228 184 I HN -0.242 nan 8.210 nan 0.000 0.443 185 P HA 0.131 nan 4.420 nan 0.000 0.263 185 P C -0.995 176.215 177.300 -0.149 0.000 1.195 185 P CA 0.425 63.444 63.100 -0.135 0.000 0.762 185 P CB 0.403 32.073 31.700 -0.050 0.000 0.799 186 T N 4.143 118.507 114.554 -0.318 0.000 2.879 186 T HA 0.558 4.921 4.350 0.023 0.000 0.290 186 T C -0.695 173.777 174.700 -0.381 0.000 0.993 186 T CA -0.194 61.798 62.100 -0.179 0.000 0.975 186 T CB 0.390 69.210 68.868 -0.081 0.000 0.981 186 T HN 0.013 nan 8.240 nan 0.000 0.439 187 F N 1.457 121.368 119.950 -0.065 0.000 2.508 187 F HA 0.668 5.210 4.527 0.025 0.000 0.325 187 F C 0.250 176.136 175.800 0.144 0.000 1.090 187 F CA -1.073 56.984 58.000 0.096 0.000 0.945 187 F CB 1.549 40.729 39.000 0.300 0.000 1.156 187 F HN 0.267 nan 8.300 nan 0.000 0.463 188 V N 2.185 122.256 119.914 0.261 0.000 2.617 188 V HA 0.781 4.914 4.120 0.023 0.000 0.298 188 V C -0.593 175.627 176.094 0.210 0.000 1.048 188 V CA 0.003 62.419 62.300 0.193 0.000 0.964 188 V CB 1.754 33.613 31.823 0.061 0.000 1.004 188 V HN 0.796 nan 8.190 nan 0.000 0.466 189 S N 3.411 119.243 115.700 0.221 0.000 2.556 189 S HA 0.905 5.388 4.470 0.023 0.000 0.271 189 S C -0.584 174.125 174.600 0.181 0.000 1.135 189 S CA 0.227 58.511 58.200 0.139 0.000 0.858 189 S CB 1.533 64.786 63.200 0.089 0.000 1.114 189 S HN 2.402 nan 8.310 nan 0.000 0.468 190 G N 2.688 111.526 108.800 0.064 0.000 3.088 190 G HA2 0.296 4.270 3.960 0.023 0.000 0.620 190 G HA3 0.296 4.270 3.960 0.023 0.000 0.620 190 G C -0.686 174.445 174.900 0.385 0.000 1.375 190 G CA -0.120 45.041 45.100 0.102 0.000 1.016 190 G HN 0.965 nan 8.290 nan 0.000 0.590 191 D N -0.671 119.902 120.400 0.287 0.000 2.751 191 D HA -0.163 4.490 4.640 0.023 0.000 0.233 191 D C 0.842 177.451 176.300 0.516 0.000 1.149 191 D CA 1.391 55.667 54.000 0.461 0.000 0.682 191 D CB -0.568 40.431 40.800 0.331 0.000 1.068 191 D HN 0.617 nan 8.370 nan 0.000 0.429 192 I N 0.458 121.124 120.570 0.161 0.000 2.313 192 I HA 0.143 4.327 4.170 0.023 0.000 0.286 192 I C 1.081 177.076 176.117 -0.203 0.000 1.091 192 I CA -0.211 61.101 61.300 0.021 0.000 1.216 192 I CB -0.323 37.607 38.000 -0.118 0.000 1.434 192 I HN -0.149 nan 8.210 nan 0.000 0.487 193 F N 2.668 122.602 119.950 -0.027 0.000 2.694 193 F HA 0.056 4.597 4.527 0.023 0.000 0.292 193 F C 1.414 177.147 175.800 -0.110 0.000 1.121 193 F CA 0.161 58.118 58.000 -0.071 0.000 1.352 193 F CB 0.498 39.480 39.000 -0.029 0.000 1.107 193 F HN 0.388 nan 8.300 nan 0.000 0.597 194 T N -4.286 110.290 114.554 0.036 0.000 2.838 194 T HA 0.370 4.734 4.350 0.023 0.000 0.292 194 T C -2.343 172.217 174.700 -0.235 0.000 1.113 194 T CA -2.020 60.016 62.100 -0.107 0.000 1.008 194 T CB 1.784 70.625 68.868 -0.045 0.000 1.259 194 T HN -0.411 nan 8.240 nan 0.000 0.520 195 P HA -0.000 nan 4.420 nan 0.000 0.217 195 P C 1.097 178.213 177.300 -0.307 0.000 1.150 195 P CA 0.993 63.812 63.100 -0.469 0.000 0.832 195 P CB 0.065 31.187 31.700 -0.964 0.000 0.787 196 E N -0.502 119.464 120.200 -0.391 0.000 2.110 196 E HA -0.176 4.187 4.350 0.023 0.000 0.193 196 E C 1.699 178.307 176.600 0.014 0.000 0.988 196 E CA 1.225 57.560 56.400 -0.108 0.000 0.804 196 E CB -0.818 28.843 29.700 -0.064 0.000 0.745 196 E HN 0.286 nan 8.360 nan 0.000 0.458 197 D N 0.105 120.499 120.400 -0.011 0.000 2.117 197 D HA -0.127 4.526 4.640 0.023 0.000 0.197 197 D C 1.862 178.001 176.300 -0.269 0.000 0.987 197 D CA 1.416 55.413 54.000 -0.005 0.000 0.829 197 D CB -0.342 40.539 40.800 0.135 0.000 0.961 197 D HN 0.212 nan 8.370 nan 0.000 0.460 198 A N 1.109 123.817 122.820 -0.186 0.000 1.902 198 A HA -0.224 4.110 4.320 0.023 0.000 0.217 198 A C 2.107 179.586 177.584 -0.176 0.000 1.181 198 A CA 1.855 53.767 52.037 -0.209 0.000 0.623 198 A CB -0.500 18.425 19.000 -0.125 0.000 0.818 198 A HN 0.176 nan 8.150 nan 0.000 0.443 199 K N -0.598 119.789 120.400 -0.022 0.000 2.057 199 K HA -0.149 4.185 4.320 0.023 0.000 0.206 199 K C 2.339 178.906 176.600 -0.054 0.000 1.050 199 K CA 1.458 57.761 56.287 0.027 0.000 0.935 199 K CB -0.178 32.452 32.500 0.217 0.000 0.715 199 K HN 0.433 nan 8.250 nan 0.000 0.439 200 R N 0.021 120.473 120.500 -0.080 0.000 2.092 200 R HA -0.065 4.289 4.340 0.023 0.000 0.231 200 R C 2.118 178.275 176.300 -0.238 0.000 1.119 200 R CA 1.244 57.313 56.100 -0.052 0.000 0.970 200 R CB -0.233 30.137 30.300 0.118 0.000 0.864 200 R HN 0.260 nan 8.270 nan 0.000 0.440 201 A N 1.026 123.375 122.820 -0.785 0.000 1.902 201 A HA -0.128 4.206 4.320 0.023 0.000 0.217 201 A C 2.148 179.484 177.584 -0.413 0.000 1.181 201 A CA 1.155 52.522 52.037 -1.118 0.000 0.623 201 A CB -0.514 17.437 19.000 -1.748 0.000 0.818 201 A HN 0.333 nan 8.150 nan 0.000 0.443 202 L N -0.859 120.192 121.223 -0.286 0.000 2.046 202 L HA -0.207 4.147 4.340 0.023 0.000 0.208 202 L C 2.637 179.457 176.870 -0.084 0.000 1.077 202 L CA 1.718 56.472 54.840 -0.144 0.000 0.747 202 L CB -0.578 41.421 42.059 -0.100 0.000 0.896 202 L HN 0.467 nan 8.230 nan 0.000 0.432 203 E N -0.132 120.031 120.200 -0.062 0.000 2.077 203 E HA -0.218 4.145 4.350 0.023 0.000 0.193 203 E C 2.097 178.705 176.600 0.013 0.000 0.989 203 E CA 1.211 57.601 56.400 -0.016 0.000 0.800 203 E CB 0.020 29.724 29.700 0.006 0.000 0.746 203 E HN 0.518 nan 8.360 nan 0.000 0.452 204 E N 0.206 120.435 120.200 0.048 0.000 2.158 204 E HA -0.098 4.266 4.350 0.023 0.000 0.191 204 E C 2.200 178.849 176.600 0.081 0.000 0.982 204 E CA 1.204 57.666 56.400 0.103 0.000 0.823 204 E CB 0.095 29.934 29.700 0.231 0.000 0.766 204 E HN 0.177 nan 8.360 nan 0.000 0.468 205 S N -0.576 115.157 115.700 0.055 0.000 2.458 205 S HA 0.105 4.589 4.470 0.023 0.000 0.223 205 S C 1.750 176.336 174.600 -0.022 0.000 1.019 205 S CA 0.489 58.709 58.200 0.033 0.000 0.937 205 S CB 0.319 63.535 63.200 0.028 0.000 0.788 205 S HN 0.327 nan 8.310 nan 0.000 0.511 206 G N 0.555 109.334 108.800 -0.036 0.000 2.160 206 G HA2 -0.262 3.712 3.960 0.023 0.000 0.251 206 G HA3 -0.262 3.712 3.960 0.023 0.000 0.251 206 G C 0.223 175.072 174.900 -0.085 0.000 1.008 206 G CA 0.027 45.094 45.100 -0.054 0.000 0.724 206 G HN 0.663 nan 8.290 nan 0.000 0.514 207 C N 0.170 119.410 119.300 -0.100 0.000 2.580 207 C HA 0.413 4.887 4.460 0.023 0.000 0.371 207 C C 1.621 176.497 174.990 -0.191 0.000 1.308 207 C CA -0.033 58.894 59.018 -0.151 0.000 2.428 207 C CB 0.806 28.468 27.740 -0.128 0.000 2.529 207 C HN 0.519 nan 8.230 nan 0.000 0.657 208 D N 0.068 120.272 120.400 -0.327 0.000 2.349 208 D HA 0.242 4.896 4.640 0.023 0.000 0.215 208 D C 0.732 176.820 176.300 -0.354 0.000 1.016 208 D CA 0.755 54.541 54.000 -0.355 0.000 0.870 208 D CB 0.305 40.815 40.800 -0.485 0.000 0.917 208 D HN 0.834 nan 8.370 nan 0.000 0.524 209 G N 0.232 108.837 108.800 -0.325 0.000 2.320 209 G HA2 0.452 4.426 3.960 0.023 0.000 0.296 209 G HA3 0.452 4.426 3.960 0.023 0.000 0.296 209 G C -1.925 173.139 174.900 0.275 0.000 1.306 209 G CA -0.739 44.392 45.100 0.052 0.000 0.836 209 G HN 0.139 nan 8.290 nan 0.000 0.517 210 L N -2.491 119.017 121.223 0.475 0.000 2.491 210 L HA 0.936 5.290 4.340 0.023 0.000 0.254 210 L C -1.275 175.811 176.870 0.360 0.000 1.048 210 L CA -1.277 53.778 54.840 0.358 0.000 0.855 210 L CB 1.796 43.910 42.059 0.092 0.000 1.466 210 L HN 0.552 nan 8.230 nan 0.000 0.409 211 L N 1.328 122.694 121.223 0.238 0.000 2.334 211 L HA 0.793 5.147 4.340 0.023 0.000 0.273 211 L C -0.824 176.032 176.870 -0.023 0.000 1.013 211 L CA -1.172 53.735 54.840 0.112 0.000 0.816 211 L CB 2.167 44.276 42.059 0.084 0.000 1.278 211 L HN 0.421 nan 8.230 nan 0.000 0.431 212 V N 1.389 121.263 119.914 -0.067 0.000 2.459 212 V HA 0.704 4.838 4.120 0.023 0.000 0.295 212 V C 0.345 176.325 176.094 -0.191 0.000 1.029 212 V CA -0.068 62.102 62.300 -0.216 0.000 0.874 212 V CB 1.199 32.754 31.823 -0.447 0.000 0.985 212 V HN 1.035 nan 8.190 nan 0.000 0.438 213 A N 4.436 127.094 122.820 -0.270 0.000 2.185 213 A HA 0.366 4.700 4.320 0.023 0.000 0.208 213 A C 1.715 179.104 177.584 -0.325 0.000 2.237 213 A CA -0.099 51.790 52.037 -0.247 0.000 1.587 213 A CB -0.068 18.799 19.000 -0.222 0.000 1.091 213 A HN 0.615 nan 8.150 nan 0.000 0.449 214 R N 0.087 120.332 120.500 -0.425 0.000 2.127 214 R HA -0.095 4.258 4.340 0.023 0.000 0.238 214 R C 1.951 177.917 176.300 -0.556 0.000 1.134 214 R CA 1.236 57.058 56.100 -0.464 0.000 0.975 214 R CB -0.460 29.627 30.300 -0.355 0.000 0.865 214 R HN 0.595 nan 8.270 nan 0.000 0.447 215 G N 0.177 108.462 108.800 -0.858 0.000 2.498 215 G HA2 -0.186 3.788 3.960 0.023 0.000 0.219 215 G HA3 -0.186 3.788 3.960 0.023 0.000 0.219 215 G C 1.217 175.872 174.900 -0.407 0.000 1.119 215 G CA 0.713 45.399 45.100 -0.689 0.000 0.766 215 G HN 0.409 nan 8.290 nan 0.000 0.552 216 A N -0.147 122.469 122.820 -0.341 0.000 2.267 216 A HA 0.466 4.800 4.320 0.023 0.000 0.213 216 A C 0.908 178.460 177.584 -0.053 0.000 1.192 216 A CA -0.453 51.449 52.037 -0.226 0.000 0.851 216 A CB 0.067 19.016 19.000 -0.085 0.000 0.881 216 A HN 0.278 nan 8.150 nan 0.000 0.494 217 I N 0.984 121.475 120.570 -0.131 0.000 2.578 217 I HA 0.236 4.420 4.170 0.023 0.000 0.286 217 I C 1.514 177.457 176.117 -0.290 0.000 1.126 217 I CA 1.140 62.312 61.300 -0.213 0.000 1.380 217 I CB -0.009 37.760 38.000 -0.385 0.000 1.408 217 I HN 0.433 nan 8.210 nan 0.000 0.532 218 G N 5.562 114.126 108.800 -0.393 0.000 2.148 218 G HA2 -0.312 3.662 3.960 0.023 0.000 0.254 218 G HA3 -0.312 3.662 3.960 0.023 0.000 0.254 218 G C 0.435 174.781 174.900 -0.924 0.000 0.981 218 G CA -0.154 44.344 45.100 -1.004 0.000 0.670 218 G HN 0.695 nan 8.290 nan 0.000 0.528 219 R N -0.274 119.719 120.500 -0.845 0.000 2.638 219 R HA 0.236 4.590 4.340 0.023 0.000 0.261 219 R C -1.827 173.676 176.300 -1.328 0.000 1.515 219 R CA -0.949 54.291 56.100 -1.433 0.000 1.623 219 R CB 1.434 31.307 30.300 -0.712 0.000 1.347 219 R HN 0.209 nan 8.270 nan 0.000 0.705 220 P HA -0.148 nan 4.420 nan 0.000 0.223 220 P C 0.550 177.553 177.300 -0.494 0.000 1.151 220 P CA 0.813 63.651 63.100 -0.438 0.000 0.787 220 P CB 0.060 31.700 31.700 -0.100 0.000 0.788 221 W N -0.615 120.279 121.300 -0.676 0.000 2.721 221 W HA 0.061 4.737 4.660 0.025 0.000 0.245 221 W C 1.590 177.976 176.519 -0.223 0.000 1.276 221 W CA -0.421 56.513 57.345 -0.685 0.000 1.342 221 W CB -1.907 26.968 29.460 -0.976 0.000 1.135 221 W HN -0.167 nan 8.180 nan 0.000 0.654 222 I N 0.646 120.996 120.570 -0.365 0.000 2.423 222 I HA -0.222 3.962 4.170 0.023 0.000 0.254 222 I C 1.966 177.868 176.117 -0.359 0.000 1.151 222 I CA 1.256 62.343 61.300 -0.354 0.000 1.421 222 I CB -0.465 37.202 38.000 -0.556 0.000 1.079 222 I HN -0.043 nan 8.210 nan 0.000 0.431 223 F N 0.695 120.618 119.950 -0.045 0.000 2.146 223 F HA -0.147 4.393 4.527 0.022 0.000 0.298 223 F C 2.521 178.373 175.800 0.087 0.000 1.096 223 F CA 1.812 59.810 58.000 -0.003 0.000 1.275 223 F CB -0.814 38.180 39.000 -0.010 0.000 1.008 223 F HN 0.002 nan 8.300 nan 0.000 0.480 224 K N 0.374 120.990 120.400 0.360 0.000 2.097 224 K HA -0.189 4.144 4.320 0.023 0.000 0.205 224 K C 1.978 178.715 176.600 0.228 0.000 1.050 224 K CA 1.376 57.865 56.287 0.337 0.000 0.938 224 K CB -0.140 32.668 32.500 0.513 0.000 0.718 224 K HN 0.316 nan 8.250 nan 0.000 0.442 225 Q N 0.445 120.339 119.800 0.158 0.000 2.084 225 Q HA -0.149 4.205 4.340 0.023 0.000 0.202 225 Q C 2.176 178.146 176.000 -0.050 0.000 0.978 225 Q CA 1.749 57.576 55.803 0.039 0.000 0.844 225 Q CB -0.139 28.518 28.738 -0.135 0.000 0.898 225 Q HN 0.369 nan 8.270 nan 0.000 0.426 226 I N 0.790 121.310 120.570 -0.083 0.000 2.179 226 I HA -0.307 3.877 4.170 0.023 0.000 0.242 226 I C 2.156 178.331 176.117 0.097 0.000 1.088 226 I CA 1.339 62.619 61.300 -0.034 0.000 1.357 226 I CB -0.185 37.769 38.000 -0.076 0.000 1.051 226 I HN 0.139 nan 8.210 nan 0.000 0.409 227 K N 0.348 120.820 120.400 0.118 0.000 2.097 227 K HA -0.167 4.167 4.320 0.023 0.000 0.205 227 K C 1.704 178.391 176.600 0.144 0.000 1.050 227 K CA 1.381 57.747 56.287 0.132 0.000 0.938 227 K CB -0.166 32.421 32.500 0.145 0.000 0.718 227 K HN 0.254 nan 8.250 nan 0.000 0.442 228 D N 0.524 121.032 120.400 0.180 0.000 2.097 228 D HA -0.166 4.488 4.640 0.023 0.000 0.195 228 D C 1.632 178.076 176.300 0.241 0.000 0.989 228 D CA 0.960 55.083 54.000 0.205 0.000 0.827 228 D CB -0.246 40.707 40.800 0.255 0.000 0.966 228 D HN 0.043 nan 8.370 nan 0.000 0.456 229 F N 1.259 121.281 119.950 0.119 0.000 2.134 229 F HA -0.078 4.463 4.527 0.023 0.000 0.299 229 F C 2.154 178.001 175.800 0.079 0.000 1.097 229 F CA 1.008 59.092 58.000 0.138 0.000 1.264 229 F CB -0.358 38.700 39.000 0.097 0.000 1.001 229 F HN -0.105 nan 8.300 nan 0.000 0.479 230 L N -0.303 120.935 121.223 0.026 0.000 2.131 230 L HA -0.188 4.166 4.340 0.023 0.000 0.210 230 L C 2.716 179.536 176.870 -0.083 0.000 1.092 230 L CA 1.406 56.197 54.840 -0.082 0.000 0.759 230 L CB -0.613 41.454 42.059 0.013 0.000 0.903 230 L HN 0.116 nan 8.230 nan 0.000 0.435 231 R N -0.185 120.306 120.500 -0.015 0.000 2.080 231 R HA -0.090 4.264 4.340 0.023 0.000 0.222 231 R C 2.217 178.503 176.300 -0.023 0.000 1.107 231 R CA 1.625 57.721 56.100 -0.005 0.000 0.980 231 R CB 0.155 30.478 30.300 0.038 0.000 0.879 231 R HN 0.388 nan 8.270 nan 0.000 0.439 232 S N -2.458 113.234 115.700 -0.013 0.000 2.578 232 S HA 0.210 4.694 4.470 0.023 0.000 0.228 232 S C 1.047 175.624 174.600 -0.038 0.000 1.022 232 S CA 0.383 58.579 58.200 -0.006 0.000 0.967 232 S CB 1.277 64.507 63.200 0.051 0.000 0.914 232 S HN 0.505 nan 8.310 nan 0.000 0.515 233 G N 0.249 108.962 108.800 -0.145 0.000 2.159 233 G HA2 0.063 4.036 3.960 0.023 0.000 0.256 233 G HA3 0.063 4.036 3.960 0.023 0.000 0.256 233 G C 0.076 175.078 174.900 0.171 0.000 0.977 233 G CA 0.467 45.439 45.100 -0.213 0.000 0.652 233 G HN 1.265 nan 8.290 nan 0.000 0.531 234 K N -1.014 119.563 120.400 0.295 0.000 2.508 234 K HA 0.942 5.276 4.320 0.023 0.000 0.260 234 K C -0.711 176.137 176.600 0.414 0.000 0.949 234 K CA -0.259 56.220 56.287 0.319 0.000 0.834 234 K CB 1.779 34.358 32.500 0.132 0.000 1.365 234 K HN 1.768 nan 8.250 nan 0.000 0.437 235 Y N -1.729 118.686 120.300 0.191 0.000 2.638 235 Y HA 0.777 5.341 4.550 0.023 0.000 0.335 235 Y C -0.119 175.825 175.900 0.072 0.000 1.155 235 Y CA -0.741 57.439 58.100 0.133 0.000 1.046 235 Y CB 1.269 39.806 38.460 0.129 0.000 1.303 235 Y HN 0.827 nan 8.280 nan 0.000 0.460 236 S N 0.455 116.262 115.700 0.177 0.000 2.638 236 S HA 0.648 5.131 4.470 0.023 0.000 0.302 236 S C -1.172 173.483 174.600 0.092 0.000 1.096 236 S CA -0.967 57.260 58.200 0.045 0.000 0.953 236 S CB 2.197 65.417 63.200 0.035 0.000 1.107 236 S HN 0.677 nan 8.310 nan 0.000 0.503 237 E N 1.858 122.049 120.200 -0.014 0.000 2.283 237 E HA 0.471 4.835 4.350 0.023 0.000 0.271 237 E C -2.281 174.194 176.600 -0.208 0.000 1.031 237 E CA -2.102 54.242 56.400 -0.093 0.000 0.868 237 E CB 0.505 30.156 29.700 -0.083 0.000 1.094 237 E HN 0.556 nan 8.360 nan 0.000 0.401 238 P HA 0.002 nan 4.420 nan 0.000 0.272 238 P C -0.121 177.003 177.300 -0.293 0.000 1.223 238 P CA -0.187 62.631 63.100 -0.470 0.000 0.784 238 P CB 0.600 31.660 31.700 -1.067 0.000 0.923 239 S N 1.961 117.560 115.700 -0.169 0.000 2.624 239 S HA 0.213 4.696 4.470 0.023 0.000 0.263 239 S C 1.345 175.869 174.600 -0.126 0.000 1.287 239 S CA -0.436 57.694 58.200 -0.116 0.000 0.990 239 S CB 0.827 63.991 63.200 -0.060 0.000 0.950 239 S HN 0.235 nan 8.310 nan 0.000 0.561 240 R N 0.622 121.056 120.500 -0.110 0.000 2.096 240 R HA -0.002 4.352 4.340 0.023 0.000 0.235 240 R C 2.258 178.518 176.300 -0.067 0.000 1.127 240 R CA 1.652 57.686 56.100 -0.111 0.000 0.968 240 R CB -0.774 29.433 30.300 -0.154 0.000 0.861 240 R HN 0.832 nan 8.270 nan 0.000 0.440 241 E N 0.608 120.777 120.200 -0.052 0.000 2.110 241 E HA -0.160 4.204 4.350 0.023 0.000 0.193 241 E C 1.428 178.061 176.600 0.055 0.000 0.988 241 E CA 1.469 57.865 56.400 -0.006 0.000 0.804 241 E CB 0.048 29.745 29.700 -0.005 0.000 0.745 241 E HN 0.387 nan 8.360 nan 0.000 0.458 242 E N -0.346 119.881 120.200 0.044 0.000 2.106 242 E HA -0.127 4.237 4.350 0.023 0.000 0.192 242 E C 2.159 178.847 176.600 0.146 0.000 0.984 242 E CA 0.900 57.370 56.400 0.118 0.000 0.806 242 E CB -0.098 29.659 29.700 0.096 0.000 0.750 242 E HN 0.348 nan 8.360 nan 0.000 0.458 243 I N 0.840 121.441 120.570 0.052 0.000 2.179 243 I HA -0.256 3.927 4.170 0.023 0.000 0.242 243 I C 2.476 178.777 176.117 0.307 0.000 1.088 243 I CA 0.540 61.960 61.300 0.200 0.000 1.357 243 I CB -0.161 37.943 38.000 0.173 0.000 1.051 243 I HN 0.146 nan 8.210 nan 0.000 0.409 244 L N 1.184 122.560 121.223 0.256 0.000 2.012 244 L HA -0.212 4.142 4.340 0.023 0.000 0.210 244 L C 2.623 179.661 176.870 0.281 0.000 1.073 244 L CA 1.863 56.896 54.840 0.321 0.000 0.748 244 L CB -0.626 41.546 42.059 0.188 0.000 0.891 244 L HN 0.083 nan 8.230 nan 0.000 0.431 245 R N -1.303 119.336 120.500 0.232 0.000 2.096 245 R HA -0.121 4.232 4.340 0.023 0.000 0.235 245 R C 2.049 178.489 176.300 0.235 0.000 1.127 245 R CA 1.768 57.998 56.100 0.217 0.000 0.968 245 R CB -0.817 29.600 30.300 0.195 0.000 0.861 245 R HN 0.441 nan 8.270 nan 0.000 0.440 246 T N 1.075 115.819 114.554 0.317 0.000 2.737 246 T HA -0.147 4.216 4.350 0.023 0.000 0.265 246 T C 1.387 176.155 174.700 0.113 0.000 1.038 246 T CA 1.289 63.614 62.100 0.375 0.000 1.144 246 T CB -0.319 68.933 68.868 0.639 0.000 0.866 246 T HN 0.223 nan 8.240 nan 0.000 0.434 247 F N 2.165 121.941 119.950 -0.291 0.000 2.095 247 F HA -0.129 4.412 4.527 0.024 0.000 0.298 247 F C 2.265 177.872 175.800 -0.322 0.000 1.104 247 F CA 1.549 59.134 58.000 -0.692 0.000 1.232 247 F CB -0.313 37.987 39.000 -1.166 0.000 0.987 247 F HN 0.166 nan 8.300 nan 0.000 0.475 248 E N -0.211 119.945 120.200 -0.073 0.000 2.085 248 E HA -0.286 4.077 4.350 0.023 0.000 0.194 248 E C 2.220 178.748 176.600 -0.119 0.000 0.994 248 E CA 1.325 57.668 56.400 -0.095 0.000 0.801 248 E CB -0.256 29.515 29.700 0.119 0.000 0.743 248 E HN 0.220 nan 8.360 nan 0.000 0.453 249 R N 0.572 121.065 120.500 -0.012 0.000 2.073 249 R HA -0.161 4.193 4.340 0.023 0.000 0.234 249 R C 2.043 178.354 176.300 0.019 0.000 1.134 249 R CA 2.037 58.154 56.100 0.029 0.000 0.952 249 R CB -0.728 29.634 30.300 0.104 0.000 0.850 249 R HN 0.384 nan 8.270 nan 0.000 0.433 250 H N -0.960 118.021 119.070 -0.148 0.000 2.319 250 H HA -0.139 4.430 4.556 0.021 0.000 0.299 250 H C 1.766 176.920 175.328 -0.290 0.000 1.092 250 H CA 1.458 57.389 56.048 -0.196 0.000 1.302 250 H CB 0.035 29.651 29.762 -0.244 0.000 1.373 250 H HN 0.232 nan 8.280 nan 0.000 0.497 251 L N 1.373 122.345 121.223 -0.419 0.000 2.046 251 L HA -0.159 4.195 4.340 0.023 0.000 0.208 251 L C 2.447 179.189 176.870 -0.213 0.000 1.077 251 L CA 1.961 56.527 54.840 -0.458 0.000 0.747 251 L CB -0.666 40.991 42.059 -0.669 0.000 0.896 251 L HN 0.392 nan 8.230 nan 0.000 0.432 252 E N -0.546 119.570 120.200 -0.140 0.000 2.085 252 E HA -0.243 4.121 4.350 0.023 0.000 0.194 252 E C 2.227 178.809 176.600 -0.030 0.000 0.994 252 E CA 1.599 57.961 56.400 -0.064 0.000 0.801 252 E CB -0.207 29.474 29.700 -0.032 0.000 0.743 252 E HN 0.591 nan 8.360 nan 0.000 0.453 253 L N 0.552 121.773 121.223 -0.003 0.000 2.083 253 L HA -0.188 4.166 4.340 0.023 0.000 0.209 253 L C 2.633 179.519 176.870 0.026 0.000 1.083 253 L CA 0.698 55.557 54.840 0.031 0.000 0.752 253 L CB -0.297 41.806 42.059 0.073 0.000 0.899 253 L HN 0.237 nan 8.230 nan 0.000 0.433 254 L N -0.482 120.741 121.223 -0.000 0.000 2.017 254 L HA -0.237 4.117 4.340 0.023 0.000 0.208 254 L C 2.482 179.335 176.870 -0.028 0.000 1.073 254 L CA 1.388 56.213 54.840 -0.025 0.000 0.745 254 L CB -0.329 41.660 42.059 -0.117 0.000 0.894 254 L HN 0.190 nan 8.230 nan 0.000 0.432 255 I N -0.116 120.427 120.570 -0.046 0.000 2.163 255 I HA -0.357 3.827 4.170 0.023 0.000 0.243 255 I C 2.675 178.785 176.117 -0.011 0.000 1.085 255 I CA 1.488 62.769 61.300 -0.031 0.000 1.347 255 I CB -0.308 37.670 38.000 -0.036 0.000 1.044 255 I HN 0.241 nan 8.210 nan 0.000 0.408 256 K N 0.653 121.050 120.400 -0.005 0.000 2.057 256 K HA -0.206 4.128 4.320 0.023 0.000 0.207 256 K C 2.075 178.683 176.600 0.012 0.000 1.049 256 K CA 2.161 58.450 56.287 0.004 0.000 0.931 256 K CB -0.103 32.402 32.500 0.008 0.000 0.714 256 K HN 0.476 nan 8.250 nan 0.000 0.440 257 T N -2.257 112.308 114.554 0.019 0.000 3.009 257 T HA 0.092 4.456 4.350 0.023 0.000 0.258 257 T C 1.499 176.215 174.700 0.025 0.000 1.063 257 T CA 0.571 62.688 62.100 0.028 0.000 1.139 257 T CB 0.137 69.031 68.868 0.043 0.000 0.890 257 T HN 0.161 nan 8.240 nan 0.000 0.471 258 K N 0.466 120.876 120.400 0.017 0.000 2.477 258 K HA 0.469 4.803 4.320 0.023 0.000 0.208 258 K C 0.639 177.242 176.600 0.006 0.000 1.117 258 K CA 0.089 56.385 56.287 0.015 0.000 1.039 258 K CB 1.360 33.870 32.500 0.016 0.000 0.937 258 K HN 0.519 nan 8.250 nan 0.000 0.570 259 G N 1.895 110.696 108.800 0.001 0.000 2.730 259 G HA2 -0.235 3.739 3.960 0.023 0.000 0.686 259 G HA3 -0.235 3.739 3.960 0.023 0.000 0.686 259 G C 0.176 175.071 174.900 -0.009 0.000 1.343 259 G CA -0.421 44.678 45.100 -0.002 0.000 0.826 259 G HN 0.199 nan 8.290 nan 0.000 0.582 260 E N 0.033 120.228 120.200 -0.008 0.000 2.031 260 E HA -0.198 4.166 4.350 0.023 0.000 0.193 260 E C 2.580 179.174 176.600 -0.010 0.000 0.994 260 E CA 1.272 57.666 56.400 -0.011 0.000 0.800 260 E CB -0.005 29.692 29.700 -0.006 0.000 0.752 260 E HN 0.564 nan 8.360 nan 0.000 0.447 261 R N 1.248 121.744 120.500 -0.005 0.000 2.080 261 R HA -0.212 4.142 4.340 0.023 0.000 0.236 261 R C 2.551 178.846 176.300 -0.008 0.000 1.137 261 R CA 2.450 58.547 56.100 -0.004 0.000 0.943 261 R CB -0.296 30.003 30.300 -0.002 0.000 0.846 261 R HN 0.060 nan 8.270 nan 0.000 0.431 262 K N 0.411 120.807 120.400 -0.007 0.000 2.097 262 K HA 0.032 4.366 4.320 0.023 0.000 0.205 262 K C 2.140 178.730 176.600 -0.017 0.000 1.050 262 K CA 1.460 57.742 56.287 -0.008 0.000 0.938 262 K CB -0.984 31.515 32.500 -0.001 0.000 0.718 262 K HN 0.554 nan 8.250 nan 0.000 0.442 263 A N 0.726 123.530 122.820 -0.027 0.000 1.883 263 A HA -0.040 4.294 4.320 0.023 0.000 0.217 263 A C 2.588 180.135 177.584 -0.062 0.000 1.186 263 A CA 1.903 53.906 52.037 -0.057 0.000 0.624 263 A CB -0.620 18.338 19.000 -0.070 0.000 0.822 263 A HN 0.319 nan 8.150 nan 0.000 0.444 264 V N -0.400 119.494 119.914 -0.033 0.000 2.295 264 V HA -0.238 3.896 4.120 0.023 0.000 0.246 264 V C 2.589 178.681 176.094 -0.003 0.000 1.049 264 V CA 2.003 64.297 62.300 -0.011 0.000 1.024 264 V CB -0.800 31.026 31.823 0.005 0.000 0.648 264 V HN 0.379 nan 8.190 nan 0.000 0.447 265 V N -0.337 119.571 119.914 -0.009 0.000 2.332 265 V HA -0.179 3.954 4.120 0.023 0.000 0.248 265 V C 1.539 177.626 176.094 -0.012 0.000 1.055 265 V CA 1.673 63.966 62.300 -0.011 0.000 1.038 265 V CB -0.431 31.382 31.823 -0.017 0.000 0.651 265 V HN 0.633 nan 8.190 nan 0.000 0.450 269 K N 0.462 120.869 120.400 0.012 0.000 2.283 269 K HA 0.010 4.344 4.320 0.023 0.000 0.202 269 K C 0.696 177.188 176.600 -0.179 0.000 1.048 269 K CA 1.319 57.517 56.287 -0.149 0.000 0.948 269 K CB 0.053 32.249 32.500 -0.507 0.000 0.742 269 K HN 0.063 nan 8.250 nan 0.000 0.458 270 F N 0.036 120.022 119.950 0.060 0.000 2.721 270 F HA 0.167 4.705 4.527 0.018 0.000 0.301 270 F C 1.555 177.440 175.800 0.143 0.000 1.096 270 F CA -0.126 57.890 58.000 0.026 0.000 1.308 270 F CB 0.018 39.036 39.000 0.029 0.000 1.086 270 F HN -0.151 nan 8.300 nan 0.000 0.587 271 L N -0.107 121.356 121.223 0.401 0.000 2.083 271 L HA -0.216 4.138 4.340 0.023 0.000 0.209 271 L C 2.725 179.799 176.870 0.340 0.000 1.083 271 L CA 1.280 56.398 54.840 0.463 0.000 0.752 271 L CB -0.869 41.404 42.059 0.357 0.000 0.899 271 L HN 0.204 nan 8.230 nan 0.000 0.433 272 A N 0.374 123.307 122.820 0.187 0.000 1.902 272 A HA -0.130 4.203 4.320 0.023 0.000 0.217 272 A C 2.409 180.074 177.584 0.135 0.000 1.181 272 A CA 1.783 53.898 52.037 0.130 0.000 0.623 272 A CB -1.190 17.845 19.000 0.059 0.000 0.818 272 A HN 0.441 nan 8.150 nan 0.000 0.443 273 G N -1.766 107.079 108.800 0.076 0.000 2.404 273 G HA2 -0.185 3.789 3.960 0.023 0.000 0.215 273 G HA3 -0.185 3.789 3.960 0.023 0.000 0.215 273 G C 1.444 176.417 174.900 0.121 0.000 1.174 273 G CA 1.140 46.248 45.100 0.012 0.000 0.780 273 G HN 0.502 nan 8.290 nan 0.000 0.537 274 Y N 1.494 121.987 120.300 0.323 0.000 2.293 274 Y HA -0.053 4.510 4.550 0.021 0.000 0.291 274 Y C 3.128 179.285 175.900 0.430 0.000 1.137 274 Y CA 1.486 59.856 58.100 0.450 0.000 1.202 274 Y CB -0.424 38.369 38.460 0.555 0.000 0.990 274 Y HN 0.312 nan 8.280 nan 0.000 0.537 275 T N -2.540 112.309 114.554 0.492 0.000 3.122 275 T HA 0.070 4.434 4.350 0.023 0.000 0.250 275 T C 0.575 175.428 174.700 0.255 0.000 1.067 275 T CA -0.495 61.818 62.100 0.355 0.000 0.966 275 T CB -0.204 68.832 68.868 0.281 0.000 1.002 275 T HN 0.014 nan 8.240 nan 0.000 0.542 276 K N 2.128 122.668 120.400 0.234 0.000 2.504 276 K HA -0.086 4.248 4.320 0.023 0.000 0.278 276 K C -0.334 176.349 176.600 0.138 0.000 1.025 276 K CA 0.778 57.163 56.287 0.163 0.000 1.093 276 K CB -0.078 32.513 32.500 0.152 0.000 0.873 276 K HN 0.208 nan 8.250 nan 0.000 0.483 277 D N 1.740 122.201 120.400 0.102 0.000 2.945 277 D HA -0.212 4.442 4.640 0.023 0.000 0.225 277 D C -0.562 175.776 176.300 0.064 0.000 1.158 277 D CA 0.934 54.977 54.000 0.071 0.000 0.805 277 D CB -1.069 39.764 40.800 0.056 0.000 1.098 277 D HN 0.448 nan 8.370 nan 0.000 0.426 278 L N -0.008 121.276 121.223 0.100 0.000 2.295 278 L HA 0.203 4.557 4.340 0.023 0.000 0.285 278 L C 0.922 177.854 176.870 0.103 0.000 1.035 278 L CA -0.800 54.082 54.840 0.070 0.000 0.806 278 L CB 1.626 43.743 42.059 0.096 0.000 1.214 278 L HN -0.157 nan 8.230 nan 0.000 0.426 279 K N 2.303 122.711 120.400 0.014 0.000 2.466 279 K HA 0.141 4.475 4.320 0.023 0.000 0.278 279 K C 0.993 177.677 176.600 0.140 0.000 1.048 279 K CA 0.875 57.184 56.287 0.036 0.000 1.088 279 K CB -0.275 32.207 32.500 -0.029 0.000 0.884 279 K HN 1.009 nan 8.250 nan 0.000 0.478 280 G N 2.374 111.271 108.800 0.161 0.000 2.143 280 G HA2 -0.309 3.664 3.960 0.023 0.000 0.248 280 G HA3 -0.309 3.664 3.960 0.023 0.000 0.248 280 G C 1.018 176.064 174.900 0.244 0.000 0.991 280 G CA 0.572 45.797 45.100 0.207 0.000 0.689 280 G HN 1.370 nan 8.290 nan 0.000 0.522 281 A N -0.202 122.757 122.820 0.232 0.000 1.933 281 A HA 0.211 4.545 4.320 0.023 0.000 0.218 281 A C 2.632 180.223 177.584 0.012 0.000 1.175 281 A CA 3.079 55.157 52.037 0.069 0.000 0.628 281 A CB -0.790 18.303 19.000 0.156 0.000 0.814 281 A HN 1.767 nan 8.150 nan 0.000 0.444 282 R N -1.214 119.310 120.500 0.040 0.000 2.083 282 R HA -0.139 4.214 4.340 0.023 0.000 0.237 282 R C 2.574 178.867 176.300 -0.012 0.000 1.137 282 R CA 2.861 58.969 56.100 0.012 0.000 0.951 282 R CB -1.803 28.508 30.300 0.018 0.000 0.851 282 R HN 0.792 nan 8.270 nan 0.000 0.434 283 R N -0.159 120.348 120.500 0.012 0.000 2.073 283 R HA 0.014 4.368 4.340 0.023 0.000 0.234 283 R C 2.237 178.518 176.300 -0.032 0.000 1.134 283 R CA 1.809 57.912 56.100 0.005 0.000 0.952 283 R CB -1.555 28.773 30.300 0.046 0.000 0.850 283 R HN 0.758 nan 8.270 nan 0.000 0.433 284 F N 1.595 121.408 119.950 -0.227 0.000 2.095 284 F HA -0.151 4.390 4.527 0.023 0.000 0.298 284 F C 2.442 178.080 175.800 -0.271 0.000 1.104 284 F CA 1.943 59.720 58.000 -0.372 0.000 1.232 284 F CB -0.204 38.185 39.000 -1.019 0.000 0.987 284 F HN 0.157 nan 8.300 nan 0.000 0.475 285 R N 0.184 120.467 120.500 -0.362 0.000 2.091 285 R HA -0.142 4.211 4.340 0.023 0.000 0.238 285 R C 2.272 178.401 176.300 -0.284 0.000 1.136 285 R CA 1.807 57.700 56.100 -0.345 0.000 0.959 285 R CB -0.782 29.456 30.300 -0.105 0.000 0.856 285 R HN 0.265 nan 8.270 nan 0.000 0.437 286 E N 0.329 120.419 120.200 -0.184 0.000 2.085 286 E HA -0.224 4.139 4.350 0.023 0.000 0.194 286 E C 2.411 178.916 176.600 -0.158 0.000 0.994 286 E CA 1.809 58.130 56.400 -0.131 0.000 0.801 286 E CB -0.442 29.210 29.700 -0.079 0.000 0.743 286 E HN 0.697 nan 8.360 nan 0.000 0.453 287 K N 0.941 121.218 120.400 -0.203 0.000 2.148 287 K HA 0.050 4.384 4.320 0.023 0.000 0.204 287 K C 1.623 178.083 176.600 -0.233 0.000 1.050 287 K CA 1.241 57.418 56.287 -0.183 0.000 0.942 287 K CB -1.093 31.319 32.500 -0.148 0.000 0.724 287 K HN 0.382 nan 8.250 nan 0.000 0.446 291 I N 2.871 123.423 120.570 -0.031 0.000 2.668 291 I HA 0.080 4.264 4.170 0.023 0.000 0.285 291 I C 1.414 177.533 176.117 0.002 0.000 1.168 291 I CA 1.028 62.322 61.300 -0.010 0.000 1.424 291 I CB 0.565 38.563 38.000 -0.003 0.000 1.377 291 I HN 0.372 nan 8.210 nan 0.000 0.560 292 E N 3.855 124.059 120.200 0.005 0.000 2.340 292 E HA 0.055 4.419 4.350 0.023 0.000 0.198 292 E C -0.108 176.500 176.600 0.013 0.000 0.961 292 E CA 0.067 56.471 56.400 0.007 0.000 0.905 292 E CB 0.369 30.071 29.700 0.002 0.000 0.884 292 E HN 0.613 nan 8.360 nan 0.000 0.491 293 E N 1.475 121.686 120.200 0.019 0.000 2.223 293 E HA 0.045 4.409 4.350 0.023 0.000 0.282 293 E C 0.637 177.258 176.600 0.035 0.000 1.046 293 E CA -0.272 56.142 56.400 0.023 0.000 0.857 293 E CB 2.174 31.888 29.700 0.023 0.000 1.055 293 E HN -0.097 nan 8.360 nan 0.000 0.409 294 V N 4.184 124.114 119.914 0.028 0.000 2.392 294 V HA -0.355 3.779 4.120 0.023 0.000 0.249 294 V C 2.461 178.587 176.094 0.055 0.000 1.059 294 V CA 2.872 65.192 62.300 0.033 0.000 1.051 294 V CB -0.375 31.451 31.823 0.005 0.000 0.658 294 V HN 0.869 nan 8.190 nan 0.000 0.455 295 Q N -0.743 119.084 119.800 0.045 0.000 2.119 295 Q HA -0.165 4.189 4.340 0.023 0.000 0.201 295 Q C 2.015 178.061 176.000 0.078 0.000 0.972 295 Q CA 2.065 57.900 55.803 0.053 0.000 0.847 295 Q CB -0.548 28.209 28.738 0.033 0.000 0.903 295 Q HN 0.669 nan 8.270 nan 0.000 0.433 296 I N 0.256 120.870 120.570 0.074 0.000 2.353 296 I HA -0.140 4.044 4.170 0.023 0.000 0.248 296 I C 2.465 178.661 176.117 0.132 0.000 1.119 296 I CA 1.151 62.503 61.300 0.086 0.000 1.417 296 I CB -0.874 37.163 38.000 0.060 0.000 1.078 296 I HN 0.482 nan 8.210 nan 0.000 0.421 297 L N 1.399 122.707 121.223 0.142 0.000 2.017 297 L HA -0.203 4.151 4.340 0.023 0.000 0.208 297 L C 2.526 179.598 176.870 0.337 0.000 1.073 297 L CA 2.014 56.984 54.840 0.217 0.000 0.745 297 L CB -0.868 41.311 42.059 0.200 0.000 0.894 297 L HN 0.107 nan 8.230 nan 0.000 0.432 298 K N -0.327 120.256 120.400 0.305 0.000 2.057 298 K HA -0.145 4.189 4.320 0.023 0.000 0.207 298 K C 0.798 177.603 176.600 0.342 0.000 1.049 298 K CA 1.016 57.532 56.287 0.381 0.000 0.931 298 K CB -0.113 32.529 32.500 0.237 0.000 0.714 298 K HN 0.537 nan 8.250 nan 0.000 0.440 302 Y N 2.200 122.611 120.300 0.185 0.000 2.145 302 Y HA -0.120 4.444 4.550 0.022 0.000 0.286 302 Y C 2.214 178.108 175.900 -0.009 0.000 1.145 302 Y CA 2.971 61.135 58.100 0.106 0.000 1.148 302 Y CB -1.148 37.396 38.460 0.140 0.000 0.981 302 Y HN 0.220 nan 8.280 nan 0.000 0.507 303 N N 0.045 118.886 118.700 0.235 0.000 2.120 303 N HA -0.284 4.470 4.740 0.023 0.000 0.188 303 N C 1.942 177.408 175.510 -0.073 0.000 1.024 303 N CA 1.533 54.648 53.050 0.109 0.000 0.852 303 N CB -1.403 37.190 38.487 0.176 0.000 1.003 303 N HN 0.614 nan 8.380 nan 0.000 0.424 304 F N 0.685 120.436 119.950 -0.331 0.000 2.102 304 F HA -0.066 4.475 4.527 0.024 0.000 0.298 304 F C 2.102 177.571 175.800 -0.552 0.000 1.105 304 F CA 1.306 58.965 58.000 -0.569 0.000 1.239 304 F CB 0.094 38.315 39.000 -1.300 0.000 0.991 304 F HN 0.155 nan 8.300 nan 0.000 0.474 305 I N 0.669 120.801 120.570 -0.731 0.000 2.133 305 I HA -0.232 3.952 4.170 0.023 0.000 0.238 305 I C 2.278 178.081 176.117 -0.524 0.000 1.074 305 I CA 1.264 62.152 61.300 -0.687 0.000 1.342 305 I CB -1.356 36.367 38.000 -0.461 0.000 1.053 305 I HN 0.110 nan 8.210 nan 0.000 0.404 306 K N 1.046 121.156 120.400 -0.484 0.000 2.160 306 K HA -0.216 4.118 4.320 0.023 0.000 0.206 306 K C 2.103 178.532 176.600 -0.285 0.000 1.047 306 K CA 1.896 57.948 56.287 -0.391 0.000 0.930 306 K CB -0.644 31.579 32.500 -0.461 0.000 0.720 306 K HN 0.588 nan 8.250 nan 0.000 0.450 307 E N 0.721 120.745 120.200 -0.293 0.000 2.112 307 E HA -0.048 4.316 4.350 0.023 0.000 0.190 307 E C 2.232 178.665 176.600 -0.279 0.000 0.979 307 E CA 1.140 57.402 56.400 -0.231 0.000 0.814 307 E CB -0.771 28.817 29.700 -0.186 0.000 0.762 307 E HN 0.082 nan 8.360 nan 0.000 0.460 308 V N 0.398 120.051 119.914 -0.435 0.000 2.407 308 V HA 0.293 4.427 4.120 0.023 0.000 0.248 308 V C 1.297 177.223 176.094 -0.281 0.000 1.055 308 V CA 2.303 64.351 62.300 -0.420 0.000 1.049 308 V CB -0.650 30.802 31.823 -0.617 0.000 0.662 308 V HN 1.094 nan 8.190 nan 0.000 0.455 309 E N 0.000 120.037 120.200 -0.272 0.000 2.725 309 E HA 0.000 4.364 4.350 0.023 0.000 0.291 309 E CA 0.000 56.281 56.400 -0.198 0.000 0.976 309 E CB 0.000 29.608 29.700 -0.153 0.000 0.812 309 E HN 0.000 nan 8.360 nan 0.000 0.440