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 2zea_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKGKKAVVT GSTSGIGLAM ATELAKAGAD VVINGFGQPE DIERERSTLE DATA SEQUENCE SKFGVKAYYL NADLSDAQAT RDFIAKAAEA LGGLDILVNN AGIQHTAPIE DATA SEQUENCE EFPVDKWNAI IALNLSAVFH GTAAALPIMQ KQGWGRIINI ASAHGLVASV DATA SEQUENCE NKSAYVAAKH GVVGLTKVTA LENAGKGITC NAICPGWVRT PLVEKQIEAI DATA SEQUENCE SQQKGIDIEA AARELLAEKQ PSLQFVTPEQ LGGAAVFLSS AAADQMTGTT DATA SEQUENCE LSLDGGWTAR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 L N 0.701 121.909 121.223 -0.025 0.000 2.965 2 L HA 0.297 4.637 4.340 -0.000 0.000 0.254 2 L C 0.303 177.143 176.870 -0.049 0.000 1.220 2 L CA -0.140 54.677 54.840 -0.039 0.000 1.023 2 L CB 0.149 42.199 42.059 -0.015 0.000 1.355 2 L HN 0.040 nan 8.230 nan 0.000 0.545 3 K N 1.076 121.449 120.400 -0.044 0.000 2.511 3 K HA 0.178 4.497 4.320 -0.000 0.000 0.280 3 K C 1.237 177.801 176.600 -0.059 0.000 1.008 3 K CA 0.960 57.225 56.287 -0.037 0.000 1.050 3 K CB 0.451 32.934 32.500 -0.028 0.000 0.889 3 K HN 0.336 nan 8.250 nan 0.000 0.484 4 G N 2.028 110.802 108.800 -0.044 0.000 2.217 4 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.246 4 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.246 4 G C 0.041 174.901 174.900 -0.067 0.000 0.990 4 G CA -0.123 44.944 45.100 -0.056 0.000 0.627 4 G HN 0.439 nan 8.290 nan 0.000 0.522 5 K N 0.786 121.144 120.400 -0.069 0.000 2.168 5 K HA 0.531 4.851 4.320 -0.000 0.000 0.258 5 K C 0.312 176.909 176.600 -0.004 0.000 1.010 5 K CA -0.007 56.245 56.287 -0.058 0.000 0.929 5 K CB 0.784 33.252 32.500 -0.053 0.000 0.998 5 K HN 0.392 nan 8.250 nan 0.000 0.479 6 K N 0.964 121.375 120.400 0.018 0.000 2.535 6 K HA 0.505 4.825 4.320 -0.000 0.000 0.253 6 K C -0.875 175.754 176.600 0.047 0.000 0.953 6 K CA -0.563 55.744 56.287 0.033 0.000 0.863 6 K CB 1.960 34.469 32.500 0.014 0.000 1.111 6 K HN 0.607 nan 8.250 nan 0.000 0.431 7 A N 2.288 125.141 122.820 0.054 0.000 2.337 7 A HA 0.783 5.103 4.320 -0.000 0.000 0.331 7 A C -0.835 176.784 177.584 0.058 0.000 1.137 7 A CA -0.716 51.355 52.037 0.057 0.000 0.807 7 A CB 1.315 20.349 19.000 0.057 0.000 1.250 7 A HN 0.398 nan 8.150 nan 0.000 0.468 8 V N 1.447 121.397 119.914 0.061 0.000 2.577 8 V HA 0.486 4.606 4.120 -0.000 0.000 0.303 8 V C -0.881 175.285 176.094 0.119 0.000 1.042 8 V CA -0.443 61.909 62.300 0.086 0.000 0.872 8 V CB 1.694 33.547 31.823 0.049 0.000 0.998 8 V HN 0.666 nan 8.190 nan 0.000 0.423 9 V N 3.900 123.901 119.914 0.145 0.000 2.407 9 V HA 0.442 4.562 4.120 -0.000 0.000 0.291 9 V C 0.448 176.613 176.094 0.118 0.000 1.018 9 V CA -0.531 61.838 62.300 0.115 0.000 0.842 9 V CB 2.144 34.019 31.823 0.086 0.000 0.996 9 V HN 1.020 nan 8.190 nan 0.000 0.426 10 T N 0.912 115.510 114.554 0.074 0.000 2.899 10 T HA 0.498 4.848 4.350 -0.000 0.000 0.295 10 T C 1.088 175.773 174.700 -0.026 0.000 1.033 10 T CA 0.360 62.439 62.100 -0.034 0.000 1.084 10 T CB 1.290 70.108 68.868 -0.083 0.000 0.979 10 T HN 1.926 nan 8.240 nan 0.000 0.532 11 G N 1.412 110.169 108.800 -0.071 0.000 2.366 11 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.299 11 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.299 11 G C 0.433 175.350 174.900 0.028 0.000 1.020 11 G CA 0.303 45.394 45.100 -0.015 0.000 1.026 11 G HN 1.653 nan 8.290 nan 0.000 0.512 12 S N -1.666 114.059 115.700 0.041 0.000 2.602 12 S HA 0.262 4.732 4.470 -0.000 0.000 0.240 12 S C 1.705 176.347 174.600 0.069 0.000 0.992 12 S CA 0.826 59.065 58.200 0.065 0.000 0.971 12 S CB 0.467 63.717 63.200 0.083 0.000 0.855 12 S HN 1.046 nan 8.310 nan 0.000 0.481 13 T N -0.491 114.100 114.554 0.060 0.000 3.088 13 T HA 0.276 4.626 4.350 -0.000 0.000 0.259 13 T C 0.804 175.524 174.700 0.033 0.000 1.122 13 T CA 0.539 62.661 62.100 0.037 0.000 1.095 13 T CB -0.388 68.491 68.868 0.019 0.000 0.930 13 T HN 0.650 nan 8.240 nan 0.000 0.508 14 S N -1.539 114.190 115.700 0.048 0.000 2.661 14 S HA 0.666 5.136 4.470 -0.000 0.000 0.268 14 S C 0.525 175.157 174.600 0.053 0.000 1.162 14 S CA -0.442 57.785 58.200 0.046 0.000 0.817 14 S CB 1.017 64.246 63.200 0.047 0.000 1.141 14 S HN 1.252 nan 8.310 nan 0.000 0.477 15 G N 1.052 109.881 108.800 0.048 0.000 2.582 15 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.288 15 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.288 15 G C 0.673 175.607 174.900 0.056 0.000 1.247 15 G CA 0.417 45.549 45.100 0.054 0.000 0.972 15 G HN 1.250 nan 8.290 nan 0.000 0.557 16 I N 1.698 122.308 120.570 0.065 0.000 2.252 16 I HA -0.050 4.120 4.170 -0.000 0.000 0.245 16 I C 3.118 179.269 176.117 0.056 0.000 1.102 16 I CA 1.759 63.097 61.300 0.063 0.000 1.385 16 I CB -0.810 37.234 38.000 0.072 0.000 1.064 16 I HN 0.652 nan 8.210 nan 0.000 0.414 17 G N 1.250 110.084 108.800 0.057 0.000 2.440 17 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 17 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 17 G C 1.648 176.581 174.900 0.055 0.000 1.154 17 G CA 0.701 45.834 45.100 0.054 0.000 0.767 17 G HN 0.259 nan 8.290 nan 0.000 0.552 18 L N 1.353 122.609 121.223 0.056 0.000 2.056 18 L HA 0.207 4.547 4.340 -0.000 0.000 0.207 18 L C 3.005 179.907 176.870 0.054 0.000 1.078 18 L CA 2.092 56.966 54.840 0.057 0.000 0.749 18 L CB -0.793 41.297 42.059 0.053 0.000 0.901 18 L HN 0.225 nan 8.230 nan 0.000 0.433 19 A N -0.847 122.003 122.820 0.049 0.000 1.972 19 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 19 A C 2.227 179.828 177.584 0.029 0.000 1.169 19 A CA 1.950 54.013 52.037 0.044 0.000 0.635 19 A CB -0.513 18.515 19.000 0.045 0.000 0.810 19 A HN 0.549 nan 8.150 nan 0.000 0.446 20 M N -0.950 118.669 119.600 0.032 0.000 2.288 20 M HA -0.032 4.448 4.480 -0.000 0.000 0.266 20 M C 2.490 178.796 176.300 0.011 0.000 1.072 20 M CA 1.171 56.485 55.300 0.022 0.000 1.132 20 M CB -0.358 32.262 32.600 0.033 0.000 1.386 20 M HN 0.461 nan 8.290 nan 0.000 0.432 21 A N 0.158 122.994 122.820 0.026 0.000 1.969 21 A HA -0.095 4.224 4.320 -0.000 0.000 0.218 21 A C 2.175 179.748 177.584 -0.018 0.000 1.169 21 A CA 1.879 53.932 52.037 0.027 0.000 0.635 21 A CB -0.926 18.112 19.000 0.064 0.000 0.810 21 A HN 0.411 nan 8.150 nan 0.000 0.445 22 T N 0.076 114.620 114.554 -0.017 0.000 2.701 22 T HA -0.105 4.244 4.350 -0.000 0.000 0.263 22 T C 1.796 176.313 174.700 -0.305 0.000 1.040 22 T CA 1.446 63.496 62.100 -0.083 0.000 1.147 22 T CB -0.229 68.667 68.868 0.046 0.000 0.865 22 T HN 0.435 nan 8.240 nan 0.000 0.426 23 E N 1.166 121.266 120.200 -0.167 0.000 2.153 23 E HA -0.009 4.340 4.350 -0.000 0.000 0.194 23 E C 2.272 178.760 176.600 -0.187 0.000 0.988 23 E CA 0.670 56.966 56.400 -0.174 0.000 0.811 23 E CB -0.435 29.227 29.700 -0.064 0.000 0.746 23 E HN 0.476 nan 8.360 nan 0.000 0.466 24 L N 0.129 121.271 121.223 -0.134 0.000 2.072 24 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 24 L C 2.500 179.283 176.870 -0.146 0.000 1.079 24 L CA 1.010 55.795 54.840 -0.092 0.000 0.752 24 L CB -0.490 41.551 42.059 -0.030 0.000 0.906 24 L HN 0.046 nan 8.230 nan 0.000 0.436 25 A N 0.229 122.916 122.820 -0.222 0.000 1.898 25 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 25 A C 2.365 179.682 177.584 -0.446 0.000 1.181 25 A CA 1.817 53.714 52.037 -0.233 0.000 0.620 25 A CB -0.447 18.468 19.000 -0.141 0.000 0.819 25 A HN 0.306 nan 8.150 nan 0.000 0.442 26 K N -0.251 119.573 120.400 -0.960 0.000 2.280 26 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 26 K C 1.615 178.064 176.600 -0.251 0.000 1.047 26 K CA 1.092 56.858 56.287 -0.868 0.000 0.942 26 K CB -0.237 31.766 32.500 -0.828 0.000 0.739 26 K HN 0.392 nan 8.250 nan 0.000 0.457 27 A N -0.285 122.420 122.820 -0.191 0.000 2.251 27 A HA 0.241 4.561 4.320 -0.000 0.000 0.209 27 A C 1.234 178.793 177.584 -0.043 0.000 1.187 27 A CA 0.691 52.681 52.037 -0.078 0.000 0.823 27 A CB -0.041 18.926 19.000 -0.055 0.000 0.846 27 A HN 0.512 nan 8.150 nan 0.000 0.486 28 G N -2.334 106.440 108.800 -0.043 0.000 2.184 28 G HA2 0.171 4.130 3.960 -0.000 0.000 0.206 28 G HA3 0.171 4.130 3.960 -0.000 0.000 0.206 28 G C 0.299 175.195 174.900 -0.005 0.000 0.995 28 G CA 0.043 45.139 45.100 -0.007 0.000 0.651 28 G HN 1.485 nan 8.290 nan 0.000 0.511 29 A N 0.338 123.149 122.820 -0.016 0.000 2.309 29 A HA 0.634 4.953 4.320 -0.000 0.000 0.298 29 A C -0.003 177.598 177.584 0.028 0.000 1.165 29 A CA -0.243 51.796 52.037 0.003 0.000 0.821 29 A CB 0.584 19.587 19.000 0.004 0.000 1.102 29 A HN 0.165 nan 8.150 nan 0.000 0.500 30 D N 0.575 121.004 120.400 0.050 0.000 2.372 30 D HA 0.412 5.052 4.640 -0.000 0.000 0.243 30 D C 0.229 176.591 176.300 0.103 0.000 1.121 30 D CA 0.447 54.501 54.000 0.089 0.000 0.898 30 D CB 1.446 42.324 40.800 0.129 0.000 1.202 30 D HN 0.555 nan 8.370 nan 0.000 0.428 31 V N -1.294 118.701 119.914 0.135 0.000 3.078 31 V HA 0.686 4.806 4.120 -0.000 0.000 0.311 31 V C -0.610 175.610 176.094 0.209 0.000 1.138 31 V CA -0.928 61.454 62.300 0.137 0.000 1.007 31 V CB 2.098 33.980 31.823 0.098 0.000 1.045 31 V HN 0.178 nan 8.190 nan 0.000 0.432 32 V N 4.217 124.234 119.914 0.171 0.000 2.378 32 V HA 0.515 4.635 4.120 -0.000 0.000 0.288 32 V C -0.098 176.119 176.094 0.206 0.000 1.016 32 V CA -0.311 62.103 62.300 0.189 0.000 0.840 32 V CB 1.370 33.228 31.823 0.058 0.000 0.994 32 V HN 0.903 nan 8.190 nan 0.000 0.431 33 I N 5.466 126.183 120.570 0.244 0.000 2.664 33 I HA 0.583 4.753 4.170 -0.000 0.000 0.308 33 I C -0.372 175.933 176.117 0.314 0.000 0.984 33 I CA -0.186 61.265 61.300 0.252 0.000 1.213 33 I CB 1.521 39.661 38.000 0.233 0.000 1.379 33 I HN 0.802 nan 8.210 nan 0.000 0.501 34 N N 3.852 122.695 118.700 0.238 0.000 2.598 34 N HA 0.620 5.360 4.740 -0.000 0.000 0.263 34 N C -1.000 174.529 175.510 0.032 0.000 1.254 34 N CA 0.268 53.380 53.050 0.104 0.000 0.863 34 N CB 2.385 40.805 38.487 -0.112 0.000 1.586 34 N HN 0.969 nan 8.380 nan 0.000 0.491 35 G N 0.513 109.267 108.800 -0.076 0.000 2.340 35 G HA2 0.185 4.145 3.960 -0.000 0.000 0.282 35 G HA3 0.185 4.145 3.960 -0.000 0.000 0.282 35 G C -1.913 172.793 174.900 -0.323 0.000 1.312 35 G CA -0.871 44.082 45.100 -0.246 0.000 0.942 35 G HN 0.395 nan 8.290 nan 0.000 0.495 36 F N 0.363 120.379 119.950 0.110 0.000 2.572 36 F HA 0.855 5.382 4.527 -0.000 0.000 0.342 36 F C 1.059 176.886 175.800 0.045 0.000 1.064 36 F CA 0.491 58.545 58.000 0.089 0.000 1.008 36 F CB 2.059 41.093 39.000 0.056 0.000 1.303 36 F HN 1.606 nan 8.300 nan 0.000 0.492 37 G N 0.148 109.102 108.800 0.257 0.000 2.347 37 G HA2 0.022 3.981 3.960 -0.000 0.000 0.341 37 G HA3 0.022 3.981 3.960 -0.000 0.000 0.341 37 G C -1.927 173.012 174.900 0.064 0.000 1.287 37 G CA -1.277 43.892 45.100 0.115 0.000 0.984 37 G HN 0.520 nan 8.290 nan 0.000 0.526 38 Q N 0.825 120.640 119.800 0.026 0.000 2.271 38 Q HA 0.197 4.537 4.340 -0.000 0.000 0.273 38 Q C -1.488 174.495 176.000 -0.027 0.000 1.051 38 Q CA -1.063 54.745 55.803 0.009 0.000 0.901 38 Q CB 1.356 30.096 28.738 0.003 0.000 1.174 38 Q HN 0.245 nan 8.270 nan 0.000 0.385 39 P HA -0.273 nan 4.420 nan 0.000 0.217 39 P C 0.575 177.834 177.300 -0.068 0.000 1.158 39 P CA 1.493 64.561 63.100 -0.052 0.000 0.887 39 P CB 0.259 31.961 31.700 0.005 0.000 0.792 40 E N -0.797 119.381 120.200 -0.037 0.000 2.085 40 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 40 E C 1.698 178.269 176.600 -0.049 0.000 0.994 40 E CA 1.128 57.507 56.400 -0.034 0.000 0.801 40 E CB -0.554 29.135 29.700 -0.019 0.000 0.743 40 E HN 0.365 nan 8.360 nan 0.000 0.453 41 D N 0.821 121.191 120.400 -0.050 0.000 2.097 41 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 41 D C 2.108 178.356 176.300 -0.086 0.000 0.989 41 D CA 0.879 54.848 54.000 -0.052 0.000 0.827 41 D CB -0.208 40.570 40.800 -0.037 0.000 0.966 41 D HN 0.193 nan 8.370 nan 0.000 0.456 42 I N 1.081 121.561 120.570 -0.149 0.000 2.208 42 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 42 I C 2.507 178.496 176.117 -0.212 0.000 1.097 42 I CA 0.958 62.098 61.300 -0.266 0.000 1.363 42 I CB -0.118 37.541 38.000 -0.568 0.000 1.051 42 I HN -0.083 nan 8.210 nan 0.000 0.413 43 E N 1.040 121.149 120.200 -0.152 0.000 2.047 43 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 43 E C 2.214 178.782 176.600 -0.053 0.000 0.987 43 E CA 1.173 57.524 56.400 -0.081 0.000 0.799 43 E CB -0.202 29.470 29.700 -0.048 0.000 0.752 43 E HN 0.350 nan 8.360 nan 0.000 0.449 44 R N 0.550 121.020 120.500 -0.050 0.000 2.127 44 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 44 R C 2.031 178.313 176.300 -0.030 0.000 1.134 44 R CA 1.724 57.802 56.100 -0.036 0.000 0.975 44 R CB -0.018 30.263 30.300 -0.031 0.000 0.865 44 R HN -0.055 nan 8.270 nan 0.000 0.447 45 E N 0.223 120.402 120.200 -0.034 0.000 2.046 45 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 45 E C 1.944 178.548 176.600 0.006 0.000 0.982 45 E CA 1.116 57.509 56.400 -0.011 0.000 0.800 45 E CB -0.089 29.600 29.700 -0.018 0.000 0.756 45 E HN 0.222 nan 8.360 nan 0.000 0.449 46 R N -0.284 120.211 120.500 -0.008 0.000 2.092 46 R HA -0.064 4.275 4.340 -0.000 0.000 0.231 46 R C 2.325 178.622 176.300 -0.006 0.000 1.119 46 R CA 1.497 57.606 56.100 0.015 0.000 0.970 46 R CB -0.356 29.961 30.300 0.028 0.000 0.864 46 R HN 0.111 nan 8.270 nan 0.000 0.440 47 S N -0.598 115.090 115.700 -0.020 0.000 2.368 47 S HA -0.132 4.337 4.470 -0.000 0.000 0.224 47 S C 1.900 176.479 174.600 -0.036 0.000 1.029 47 S CA 1.849 60.030 58.200 -0.032 0.000 0.988 47 S CB -0.325 62.856 63.200 -0.032 0.000 0.838 47 S HN 0.560 nan 8.310 nan 0.000 0.462 48 T N 1.210 115.746 114.554 -0.031 0.000 2.915 48 T HA 0.043 4.392 4.350 -0.000 0.000 0.269 48 T C 1.707 176.373 174.700 -0.056 0.000 1.071 48 T CA 1.062 63.128 62.100 -0.056 0.000 1.132 48 T CB -0.377 68.465 68.868 -0.043 0.000 0.878 48 T HN 0.355 nan 8.240 nan 0.000 0.479 49 L N 0.244 121.491 121.223 0.040 0.000 2.046 49 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 49 L C 2.855 179.799 176.870 0.124 0.000 1.077 49 L CA 1.690 56.635 54.840 0.175 0.000 0.747 49 L CB -0.416 41.748 42.059 0.175 0.000 0.896 49 L HN 0.384 nan 8.230 nan 0.000 0.432 50 E N -0.342 119.872 120.200 0.022 0.000 2.106 50 E HA -0.167 4.182 4.350 -0.000 0.000 0.192 50 E C 2.301 178.878 176.600 -0.039 0.000 0.984 50 E CA 1.531 57.926 56.400 -0.008 0.000 0.806 50 E CB -0.056 29.611 29.700 -0.053 0.000 0.750 50 E HN 0.547 nan 8.360 nan 0.000 0.458 51 S N 1.021 116.672 115.700 -0.082 0.000 2.395 51 S HA -0.045 4.424 4.470 -0.000 0.000 0.225 51 S C 1.937 176.426 174.600 -0.185 0.000 1.027 51 S CA 0.595 58.730 58.200 -0.108 0.000 0.965 51 S CB -0.023 63.118 63.200 -0.099 0.000 0.812 51 S HN 0.033 nan 8.310 nan 0.000 0.482 52 K N 0.069 120.264 120.400 -0.342 0.000 2.062 52 K HA 0.109 4.429 4.320 -0.000 0.000 0.205 52 K C 0.633 176.821 176.600 -0.687 0.000 1.051 52 K CA 1.279 57.174 56.287 -0.654 0.000 0.941 52 K CB -0.131 31.666 32.500 -1.171 0.000 0.719 52 K HN 0.497 nan 8.250 nan 0.000 0.440 53 F N -0.556 119.390 119.950 -0.006 0.000 2.661 53 F HA 0.302 4.828 4.527 -0.000 0.000 0.306 53 F C 0.936 176.731 175.800 -0.007 0.000 1.094 53 F CA -0.113 57.885 58.000 -0.003 0.000 1.254 53 F CB 0.567 39.569 39.000 0.002 0.000 1.040 53 F HN 0.048 nan 8.300 nan 0.000 0.562 54 G N 1.953 110.800 108.800 0.078 0.000 2.356 54 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.296 54 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.296 54 G C -0.017 174.920 174.900 0.062 0.000 1.022 54 G CA 0.492 45.621 45.100 0.048 0.000 0.961 54 G HN 0.578 nan 8.290 nan 0.000 0.510 55 V N -4.635 115.326 119.914 0.078 0.000 3.158 55 V HA 0.894 5.014 4.120 -0.000 0.000 0.315 55 V C 0.118 176.217 176.094 0.009 0.000 1.148 55 V CA -1.872 60.462 62.300 0.057 0.000 1.042 55 V CB 1.761 33.634 31.823 0.084 0.000 1.101 55 V HN 0.224 nan 8.190 nan 0.000 0.448 56 K N 1.381 121.775 120.400 -0.010 0.000 2.211 56 K HA 0.801 5.121 4.320 -0.000 0.000 0.275 56 K C -0.418 176.072 176.600 -0.183 0.000 1.024 56 K CA -0.071 56.136 56.287 -0.134 0.000 0.887 56 K CB 1.686 34.147 32.500 -0.065 0.000 1.084 56 K HN 1.088 nan 8.250 nan 0.000 0.463 57 A N 3.273 125.879 122.820 -0.357 0.000 2.374 57 A HA 0.744 5.064 4.320 -0.000 0.000 0.317 57 A C -1.567 175.758 177.584 -0.432 0.000 1.094 57 A CA -0.645 51.269 52.037 -0.205 0.000 0.765 57 A CB 0.671 19.648 19.000 -0.038 0.000 1.268 57 A HN 0.635 nan 8.150 nan 0.000 0.438 58 Y N -0.701 119.647 120.300 0.080 0.000 2.588 58 Y HA 0.569 5.119 4.550 -0.000 0.000 0.343 58 Y C -0.910 175.084 175.900 0.158 0.000 1.065 58 Y CA -0.801 57.353 58.100 0.091 0.000 1.038 58 Y CB 1.841 40.323 38.460 0.037 0.000 1.297 58 Y HN 0.712 nan 8.280 nan 0.000 0.467 59 Y N 2.552 122.969 120.300 0.195 0.000 2.350 59 Y HA 0.768 5.317 4.550 -0.000 0.000 0.338 59 Y C -1.950 174.029 175.900 0.132 0.000 0.961 59 Y CA -1.614 56.567 58.100 0.136 0.000 1.100 59 Y CB 1.103 39.613 38.460 0.084 0.000 1.179 59 Y HN 0.601 nan 8.280 nan 0.000 0.454 60 L N 6.994 127.887 121.223 -0.550 0.000 2.406 60 L HA 0.378 4.717 4.340 -0.000 0.000 0.270 60 L C -0.617 175.890 176.870 -0.605 0.000 0.982 60 L CA -0.591 53.982 54.840 -0.445 0.000 0.843 60 L CB 1.708 43.755 42.059 -0.019 0.000 1.225 60 L HN 0.723 nan 8.230 nan 0.000 0.412 61 N N 2.722 120.991 118.700 -0.719 0.000 2.458 61 N HA 0.640 5.380 4.740 -0.000 0.000 0.270 61 N C -0.776 174.592 175.510 -0.237 0.000 1.102 61 N CA -0.102 52.677 53.050 -0.452 0.000 0.967 61 N CB 0.903 39.283 38.487 -0.179 0.000 1.078 61 N HN 0.710 nan 8.380 nan 0.000 0.471 62 A N 2.671 125.298 122.820 -0.321 0.000 2.555 62 A HA 0.157 4.477 4.320 -0.000 0.000 0.297 62 A C -1.596 175.845 177.584 -0.239 0.000 1.060 62 A CA -0.796 51.119 52.037 -0.203 0.000 0.710 62 A CB 1.349 20.254 19.000 -0.158 0.000 1.282 62 A HN 0.681 nan 8.150 nan 0.000 0.399 63 D N 2.895 123.286 120.400 -0.015 0.000 2.422 63 D HA 0.294 4.934 4.640 -0.000 0.000 0.227 63 D C 0.850 177.156 176.300 0.010 0.000 1.190 63 D CA -0.232 53.843 54.000 0.126 0.000 0.905 63 D CB 0.288 41.228 40.800 0.233 0.000 1.034 63 D HN 0.451 nan 8.370 nan 0.000 0.507 64 L N 2.601 123.787 121.223 -0.062 0.000 2.633 64 L HA -0.109 4.231 4.340 -0.000 0.000 0.235 64 L C 2.159 179.036 176.870 0.010 0.000 1.163 64 L CA 0.565 55.364 54.840 -0.069 0.000 0.859 64 L CB -0.500 41.478 42.059 -0.135 0.000 0.973 64 L HN 0.345 nan 8.230 nan 0.000 0.451 65 S N -2.000 113.725 115.700 0.042 0.000 2.561 65 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 65 S C 0.501 175.125 174.600 0.039 0.000 0.977 65 S CA -0.003 58.227 58.200 0.051 0.000 0.926 65 S CB -0.356 62.879 63.200 0.058 0.000 0.769 65 S HN 0.458 nan 8.310 nan 0.000 0.533 66 D N 0.316 120.727 120.400 0.018 0.000 2.349 66 D HA 0.691 5.331 4.640 -0.000 0.000 0.232 66 D C 1.022 177.279 176.300 -0.071 0.000 1.071 66 D CA 0.033 54.026 54.000 -0.012 0.000 0.832 66 D CB 1.411 42.210 40.800 -0.002 0.000 1.086 66 D HN 0.081 nan 8.370 nan 0.000 0.504 67 A N 3.584 126.304 122.820 -0.166 0.000 1.859 67 A HA -0.310 4.009 4.320 -0.000 0.000 0.218 67 A C 1.957 179.344 177.584 -0.327 0.000 1.209 67 A CA 1.934 53.671 52.037 -0.500 0.000 0.639 67 A CB -0.864 17.689 19.000 -0.745 0.000 0.835 67 A HN 0.660 nan 8.150 nan 0.000 0.450 68 Q N -0.485 119.201 119.800 -0.189 0.000 2.124 68 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 68 Q C 2.033 178.003 176.000 -0.051 0.000 0.977 68 Q CA 2.218 57.960 55.803 -0.101 0.000 0.850 68 Q CB -0.679 28.023 28.738 -0.060 0.000 0.901 68 Q HN 0.601 nan 8.270 nan 0.000 0.429 69 A N -1.000 121.798 122.820 -0.036 0.000 1.972 69 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 69 A C 2.244 179.848 177.584 0.034 0.000 1.169 69 A CA 1.862 53.900 52.037 0.001 0.000 0.635 69 A CB -0.833 18.168 19.000 0.002 0.000 0.810 69 A HN 0.471 nan 8.150 nan 0.000 0.446 70 T N -0.395 114.165 114.554 0.009 0.000 2.737 70 T HA -0.104 4.245 4.350 -0.000 0.000 0.265 70 T C 2.055 176.825 174.700 0.118 0.000 1.038 70 T CA 1.459 63.599 62.100 0.067 0.000 1.144 70 T CB -0.207 68.689 68.868 0.047 0.000 0.866 70 T HN 0.520 nan 8.240 nan 0.000 0.434 71 R N 0.937 121.457 120.500 0.033 0.000 2.120 71 R HA -0.069 4.270 4.340 -0.000 0.000 0.234 71 R C 2.036 178.343 176.300 0.011 0.000 1.123 71 R CA 1.345 57.453 56.100 0.014 0.000 0.975 71 R CB -0.203 30.083 30.300 -0.024 0.000 0.866 71 R HN 0.342 nan 8.270 nan 0.000 0.446 72 D N 0.088 120.501 120.400 0.023 0.000 2.149 72 D HA -0.142 4.497 4.640 -0.000 0.000 0.201 72 D C 1.442 177.749 176.300 0.012 0.000 0.972 72 D CA 0.757 54.760 54.000 0.006 0.000 0.835 72 D CB -0.242 40.565 40.800 0.012 0.000 0.966 72 D HN 0.055 nan 8.370 nan 0.000 0.476 73 F N 2.827 122.735 119.950 -0.069 0.000 2.011 73 F HA -0.225 4.302 4.527 -0.001 0.000 0.296 73 F C 2.121 177.874 175.800 -0.077 0.000 1.144 73 F CA 1.426 59.377 58.000 -0.080 0.000 1.185 73 F CB -0.502 38.451 39.000 -0.078 0.000 0.961 73 F HN -0.079 nan 8.300 nan 0.000 0.485 74 I N 0.262 120.658 120.570 -0.290 0.000 2.454 74 I HA -0.119 4.051 4.170 -0.000 0.000 0.254 74 I C 2.191 178.132 176.117 -0.294 0.000 1.156 74 I CA 1.607 62.673 61.300 -0.389 0.000 1.433 74 I CB -2.564 35.370 38.000 -0.110 0.000 1.082 74 I HN 0.273 nan 8.210 nan 0.000 0.432 75 A N 2.354 125.058 122.820 -0.194 0.000 1.858 75 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 75 A C 2.393 179.862 177.584 -0.191 0.000 1.190 75 A CA 1.951 53.897 52.037 -0.151 0.000 0.617 75 A CB -0.595 18.347 19.000 -0.097 0.000 0.827 75 A HN 0.504 nan 8.150 nan 0.000 0.443 76 K N -0.226 120.043 120.400 -0.219 0.000 2.148 76 K HA 0.035 4.355 4.320 -0.000 0.000 0.204 76 K C 2.229 178.642 176.600 -0.312 0.000 1.050 76 K CA 0.935 57.088 56.287 -0.223 0.000 0.942 76 K CB -0.290 32.100 32.500 -0.183 0.000 0.724 76 K HN 0.435 nan 8.250 nan 0.000 0.446 77 A N 1.688 124.233 122.820 -0.458 0.000 1.902 77 A HA -0.098 4.221 4.320 -0.000 0.000 0.217 77 A C 2.391 179.774 177.584 -0.336 0.000 1.181 77 A CA 1.786 53.530 52.037 -0.489 0.000 0.623 77 A CB -0.626 17.923 19.000 -0.751 0.000 0.818 77 A HN 0.316 nan 8.150 nan 0.000 0.443 78 A N -0.336 122.320 122.820 -0.273 0.000 1.930 78 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 78 A C 2.005 179.480 177.584 -0.183 0.000 1.175 78 A CA 1.731 53.654 52.037 -0.190 0.000 0.627 78 A CB -0.451 18.463 19.000 -0.144 0.000 0.815 78 A HN 0.696 nan 8.150 nan 0.000 0.443 79 E N -0.035 120.049 120.200 -0.194 0.000 2.107 79 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 79 E C 2.036 178.499 176.600 -0.229 0.000 0.982 79 E CA 0.953 57.250 56.400 -0.172 0.000 0.809 79 E CB -0.255 29.358 29.700 -0.145 0.000 0.756 79 E HN 0.502 nan 8.360 nan 0.000 0.459 80 A N 1.012 123.630 122.820 -0.337 0.000 1.873 80 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 80 A C 2.175 179.348 177.584 -0.684 0.000 1.186 80 A CA 1.156 52.845 52.037 -0.580 0.000 0.616 80 A CB -0.625 17.928 19.000 -0.746 0.000 0.823 80 A HN 0.325 nan 8.150 nan 0.000 0.442 81 L N -1.501 119.438 121.223 -0.472 0.000 2.217 81 L HA 0.119 4.459 4.340 -0.000 0.000 0.211 81 L C 1.699 178.499 176.870 -0.118 0.000 1.107 81 L CA 0.733 55.431 54.840 -0.236 0.000 0.783 81 L CB -0.332 41.654 42.059 -0.121 0.000 0.919 81 L HN 0.633 nan 8.230 nan 0.000 0.442 82 G N -0.364 108.356 108.800 -0.133 0.000 2.142 82 G HA2 0.034 3.994 3.960 -0.000 0.000 0.225 82 G HA3 0.034 3.994 3.960 -0.000 0.000 0.225 82 G C 0.334 175.198 174.900 -0.061 0.000 1.015 82 G CA -0.031 45.020 45.100 -0.080 0.000 0.716 82 G HN 0.810 nan 8.290 nan 0.000 0.508 83 G N -1.471 107.286 108.800 -0.072 0.000 2.362 83 G HA2 0.537 4.497 3.960 -0.000 0.000 0.288 83 G HA3 0.537 4.497 3.960 -0.000 0.000 0.288 83 G C -1.524 173.347 174.900 -0.047 0.000 1.305 83 G CA -0.191 44.880 45.100 -0.048 0.000 0.910 83 G HN 1.363 nan 8.290 nan 0.000 0.518 84 L N 0.564 121.778 121.223 -0.015 0.000 2.753 84 L HA 0.393 4.733 4.340 -0.000 0.000 0.259 84 L C -0.596 176.308 176.870 0.057 0.000 0.958 84 L CA -0.681 54.159 54.840 -0.001 0.000 0.955 84 L CB 1.639 43.679 42.059 -0.032 0.000 1.317 84 L HN 0.705 nan 8.230 nan 0.000 0.436 85 D N 3.658 124.120 120.400 0.102 0.000 2.431 85 D HA 0.323 4.963 4.640 -0.000 0.000 0.235 85 D C 0.276 176.720 176.300 0.241 0.000 0.980 85 D CA 0.882 55.028 54.000 0.242 0.000 0.912 85 D CB 1.280 42.236 40.800 0.259 0.000 1.056 85 D HN 0.290 nan 8.370 nan 0.000 0.494 86 I N 1.759 122.420 120.570 0.153 0.000 2.418 86 I HA 0.240 4.410 4.170 -0.000 0.000 0.287 86 I C -1.151 174.997 176.117 0.051 0.000 1.008 86 I CA -0.902 60.456 61.300 0.097 0.000 1.104 86 I CB 2.573 40.641 38.000 0.113 0.000 1.264 86 I HN -0.185 nan 8.210 nan 0.000 0.438 87 L N 8.536 129.773 121.223 0.024 0.000 2.325 87 L HA 0.622 4.962 4.340 -0.000 0.000 0.281 87 L C -1.037 175.847 176.870 0.024 0.000 1.004 87 L CA -0.395 54.462 54.840 0.028 0.000 0.823 87 L CB 1.729 43.797 42.059 0.014 0.000 1.236 87 L HN 0.319 nan 8.230 nan 0.000 0.415 88 V N 4.746 124.686 119.914 0.043 0.000 2.326 88 V HA 0.391 4.511 4.120 -0.000 0.000 0.281 88 V C -0.219 175.897 176.094 0.038 0.000 1.015 88 V CA -0.603 61.717 62.300 0.033 0.000 0.823 88 V CB 1.050 32.895 31.823 0.036 0.000 1.009 88 V HN 0.795 nan 8.190 nan 0.000 0.436 89 N N 3.721 122.433 118.700 0.021 0.000 2.448 89 N HA 0.159 4.899 4.740 -0.000 0.000 0.250 89 N C 0.831 176.345 175.510 0.006 0.000 1.136 89 N CA -0.221 52.837 53.050 0.015 0.000 0.953 89 N CB 0.420 38.910 38.487 0.005 0.000 1.251 89 N HN 0.740 nan 8.380 nan 0.000 0.502 90 N N 2.071 120.778 118.700 0.012 0.000 2.564 90 N HA 0.113 4.853 4.740 -0.000 0.000 0.202 90 N C 0.064 175.587 175.510 0.021 0.000 1.052 90 N CA -0.155 52.906 53.050 0.018 0.000 0.872 90 N CB 0.292 38.797 38.487 0.031 0.000 1.303 90 N HN 0.451 nan 8.380 nan 0.000 0.440 91 A N 0.039 122.865 122.820 0.010 0.000 2.591 91 A HA 0.451 4.771 4.320 -0.000 0.000 0.244 91 A C 0.561 178.166 177.584 0.036 0.000 1.031 91 A CA 0.919 52.968 52.037 0.019 0.000 0.767 91 A CB -0.854 18.133 19.000 -0.020 0.000 0.942 91 A HN 0.508 nan 8.150 nan 0.000 0.514 92 G N 0.931 109.775 108.800 0.074 0.000 2.646 92 G HA2 0.626 4.585 3.960 -0.000 0.000 0.291 92 G HA3 0.626 4.585 3.960 -0.000 0.000 0.291 92 G C -0.745 174.246 174.900 0.150 0.000 1.445 92 G CA -0.136 45.021 45.100 0.095 0.000 0.814 92 G HN 1.487 nan 8.290 nan 0.000 0.495 93 I N -2.640 118.039 120.570 0.183 0.000 3.239 93 I HA 0.941 5.111 4.170 -0.000 0.000 0.314 93 I C -1.018 175.271 176.117 0.286 0.000 1.126 93 I CA -1.321 60.099 61.300 0.199 0.000 0.973 93 I CB 2.472 40.559 38.000 0.146 0.000 1.252 93 I HN 0.574 nan 8.210 nan 0.000 0.463 94 Q N 1.197 121.128 119.800 0.219 0.000 2.456 94 Q HA 0.591 4.931 4.340 -0.000 0.000 0.283 94 Q C -1.833 174.299 176.000 0.219 0.000 1.084 94 Q CA -0.480 55.436 55.803 0.189 0.000 0.801 94 Q CB 1.932 30.672 28.738 0.004 0.000 1.434 94 Q HN 0.823 nan 8.270 nan 0.000 0.419 95 H N -0.585 118.557 119.070 0.121 0.000 3.099 95 H HA 0.553 5.109 4.556 -0.001 0.000 0.342 95 H C -1.632 173.753 175.328 0.096 0.000 1.054 95 H CA -0.214 55.867 56.048 0.055 0.000 1.328 95 H CB 1.636 31.387 29.762 -0.018 0.000 1.876 95 H HN 0.609 nan 8.280 nan 0.000 0.495 96 T N 3.669 117.917 114.554 -0.510 0.000 2.779 96 T HA 0.852 5.202 4.350 -0.000 0.000 0.280 96 T C -0.942 173.574 174.700 -0.307 0.000 0.987 96 T CA 0.122 62.086 62.100 -0.227 0.000 0.966 96 T CB 0.942 69.735 68.868 -0.125 0.000 0.933 96 T HN 0.818 nan 8.240 nan 0.000 0.442 97 A N 4.773 127.597 122.820 0.006 0.000 2.586 97 A HA 0.687 5.007 4.320 -0.000 0.000 0.298 97 A C -3.164 174.579 177.584 0.266 0.000 1.013 97 A CA -1.397 50.674 52.037 0.057 0.000 0.707 97 A CB 0.779 19.736 19.000 -0.072 0.000 1.276 97 A HN 0.506 nan 8.150 nan 0.000 0.414 98 P HA 0.328 nan 4.420 nan 0.000 0.272 98 P C 0.945 178.385 177.300 0.234 0.000 1.230 98 P CA -0.223 62.980 63.100 0.172 0.000 0.788 98 P CB 0.581 32.341 31.700 0.099 0.000 0.949 99 I N 1.136 121.807 120.570 0.169 0.000 2.113 99 I HA -0.299 3.870 4.170 -0.000 0.000 0.242 99 I C 2.319 178.509 176.117 0.121 0.000 1.064 99 I CA 1.939 63.316 61.300 0.130 0.000 1.320 99 I CB -0.700 37.315 38.000 0.025 0.000 1.028 99 I HN 0.495 nan 8.210 nan 0.000 0.406 100 E N 1.471 121.718 120.200 0.079 0.000 2.401 100 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 100 E C 0.995 177.642 176.600 0.078 0.000 1.023 100 E CA 1.262 57.696 56.400 0.056 0.000 0.859 100 E CB -0.321 29.399 29.700 0.034 0.000 0.780 100 E HN 0.679 nan 8.360 nan 0.000 0.523 101 E N -0.327 119.944 120.200 0.120 0.000 2.562 101 E HA 0.138 4.488 4.350 -0.000 0.000 0.214 101 E C -0.412 176.277 176.600 0.147 0.000 0.979 101 E CA -0.538 55.925 56.400 0.104 0.000 1.002 101 E CB 0.087 29.831 29.700 0.074 0.000 1.048 101 E HN 0.067 nan 8.360 nan 0.000 0.488 102 F N 3.708 123.712 119.950 0.090 0.000 2.571 102 F HA 0.103 4.630 4.527 -0.000 0.000 0.384 102 F C -1.997 173.869 175.800 0.110 0.000 1.058 102 F CA -2.076 56.014 58.000 0.151 0.000 1.200 102 F CB 0.502 39.610 39.000 0.180 0.000 1.077 102 F HN -0.170 nan 8.300 nan 0.000 0.558 103 P HA -0.052 nan 4.420 nan 0.000 0.267 103 P C 0.701 178.119 177.300 0.196 0.000 1.205 103 P CA 0.098 63.224 63.100 0.043 0.000 0.765 103 P CB 1.214 32.838 31.700 -0.127 0.000 0.828 104 V N 2.936 122.941 119.914 0.152 0.000 2.392 104 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 104 V C 1.314 177.538 176.094 0.217 0.000 1.059 104 V CA 2.246 64.654 62.300 0.179 0.000 1.051 104 V CB -0.627 31.246 31.823 0.084 0.000 0.658 104 V HN 0.461 nan 8.190 nan 0.000 0.455 105 D N -0.416 120.055 120.400 0.119 0.000 2.144 105 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 105 D C 2.249 178.602 176.300 0.089 0.000 0.978 105 D CA 0.893 54.944 54.000 0.084 0.000 0.833 105 D CB -0.192 40.619 40.800 0.019 0.000 0.961 105 D HN 0.357 nan 8.370 nan 0.000 0.470 106 K N 0.115 120.548 120.400 0.055 0.000 2.155 106 K HA -0.082 4.237 4.320 -0.000 0.000 0.203 106 K C 1.935 178.748 176.600 0.355 0.000 1.052 106 K CA 0.221 56.522 56.287 0.022 0.000 0.948 106 K CB -0.366 31.857 32.500 -0.461 0.000 0.728 106 K HN 0.387 nan 8.250 nan 0.000 0.448 107 W N 2.561 124.066 121.300 0.343 0.000 2.407 107 W HA -0.132 4.527 4.660 -0.001 0.000 0.305 107 W C 1.157 177.749 176.519 0.121 0.000 1.196 107 W CA 1.067 58.564 57.345 0.254 0.000 1.311 107 W CB -0.326 29.224 29.460 0.150 0.000 1.135 107 W HN 0.073 nan 8.180 nan 0.000 0.514 108 N N 1.191 120.070 118.700 0.298 0.000 2.166 108 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 108 N C 1.941 177.466 175.510 0.026 0.000 1.019 108 N CA 2.252 55.392 53.050 0.150 0.000 0.856 108 N CB -0.993 37.607 38.487 0.189 0.000 0.993 108 N HN 0.212 nan 8.380 nan 0.000 0.426 109 A N 1.389 124.239 122.820 0.050 0.000 1.858 109 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 109 A C 2.362 179.946 177.584 0.000 0.000 1.190 109 A CA 0.976 53.030 52.037 0.029 0.000 0.617 109 A CB -0.710 18.310 19.000 0.034 0.000 0.827 109 A HN 0.198 nan 8.150 nan 0.000 0.443 110 I N -0.853 119.710 120.570 -0.012 0.000 2.226 110 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 110 I C 2.225 178.245 176.117 -0.163 0.000 1.100 110 I CA 1.192 62.466 61.300 -0.042 0.000 1.374 110 I CB -0.300 37.707 38.000 0.011 0.000 1.057 110 I HN 0.238 nan 8.210 nan 0.000 0.413 111 I N 0.968 121.349 120.570 -0.315 0.000 2.286 111 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 111 I C 2.658 178.695 176.117 -0.134 0.000 1.115 111 I CA 1.573 62.682 61.300 -0.319 0.000 1.392 111 I CB -0.701 37.036 38.000 -0.439 0.000 1.065 111 I HN 0.138 nan 8.210 nan 0.000 0.418 112 A N -0.121 122.657 122.820 -0.070 0.000 1.858 112 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 112 A C 2.254 179.854 177.584 0.027 0.000 1.190 112 A CA 1.999 54.041 52.037 0.009 0.000 0.617 112 A CB -0.944 18.073 19.000 0.029 0.000 0.827 112 A HN 0.375 nan 8.150 nan 0.000 0.443 113 L N -0.219 121.011 121.223 0.011 0.000 2.084 113 L HA 0.040 4.380 4.340 -0.000 0.000 0.202 113 L C 1.625 178.494 176.870 -0.003 0.000 1.074 113 L CA 2.167 57.020 54.840 0.022 0.000 0.757 113 L CB -0.773 41.310 42.059 0.039 0.000 0.918 113 L HN 0.314 nan 8.230 nan 0.000 0.444 114 N N -0.936 117.741 118.700 -0.037 0.000 2.381 114 N HA -0.103 4.636 4.740 -0.000 0.000 0.182 114 N C 1.261 176.711 175.510 -0.101 0.000 1.025 114 N CA 1.486 54.486 53.050 -0.085 0.000 0.888 114 N CB 0.088 38.487 38.487 -0.147 0.000 0.965 114 N HN 0.377 nan 8.380 nan 0.000 0.438 115 L N -1.547 119.627 121.223 -0.082 0.000 2.775 115 L HA 0.316 4.655 4.340 -0.000 0.000 0.175 115 L C 1.667 178.529 176.870 -0.014 0.000 1.110 115 L CA 0.748 55.545 54.840 -0.072 0.000 0.862 115 L CB -0.714 41.275 42.059 -0.116 0.000 1.381 115 L HN -0.171 nan 8.230 nan 0.000 0.499 116 S N 0.770 116.474 115.700 0.006 0.000 2.387 116 S HA -0.165 4.305 4.470 -0.000 0.000 0.230 116 S C 2.007 176.712 174.600 0.174 0.000 1.035 116 S CA 1.378 59.625 58.200 0.078 0.000 1.014 116 S CB -0.661 62.628 63.200 0.147 0.000 0.836 116 S HN 0.625 nan 8.310 nan 0.000 0.466 117 A N 1.002 123.912 122.820 0.149 0.000 1.972 117 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 117 A C 2.305 179.945 177.584 0.093 0.000 1.169 117 A CA 1.435 53.560 52.037 0.146 0.000 0.635 117 A CB -0.772 18.268 19.000 0.067 0.000 0.810 117 A HN 0.365 nan 8.150 nan 0.000 0.446 118 V N -1.066 118.881 119.914 0.054 0.000 2.358 118 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 118 V C 2.260 178.376 176.094 0.037 0.000 1.047 118 V CA 2.051 64.370 62.300 0.031 0.000 1.035 118 V CB -1.009 30.819 31.823 0.009 0.000 0.658 118 V HN 0.675 nan 8.190 nan 0.000 0.452 119 F N 0.928 120.806 119.950 -0.120 0.000 2.075 119 F HA -0.203 4.324 4.527 -0.001 0.000 0.297 119 F C 2.601 178.301 175.800 -0.166 0.000 1.113 119 F CA 2.057 59.945 58.000 -0.185 0.000 1.218 119 F CB -0.682 38.133 39.000 -0.308 0.000 0.984 119 F HN 0.230 nan 8.300 nan 0.000 0.472 120 H N -0.053 118.883 119.070 -0.224 0.000 2.352 120 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 120 H C 2.530 177.724 175.328 -0.223 0.000 1.097 120 H CA 1.335 57.188 56.048 -0.325 0.000 1.311 120 H CB -1.213 28.513 29.762 -0.060 0.000 1.377 120 H HN 0.478 nan 8.280 nan 0.000 0.504 121 G N -0.000 108.804 108.800 0.007 0.000 2.418 121 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 121 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 121 G C 1.840 176.711 174.900 -0.048 0.000 1.158 121 G CA 1.404 46.516 45.100 0.020 0.000 0.771 121 G HN 0.355 nan 8.290 nan 0.000 0.545 122 T N 1.679 116.176 114.554 -0.096 0.000 2.746 122 T HA 0.020 4.369 4.350 -0.000 0.000 0.267 122 T C 2.812 177.418 174.700 -0.157 0.000 1.039 122 T CA 1.488 63.524 62.100 -0.106 0.000 1.142 122 T CB -0.374 68.442 68.868 -0.087 0.000 0.866 122 T HN 0.363 nan 8.240 nan 0.000 0.444 123 A N 1.199 123.842 122.820 -0.295 0.000 1.972 123 A HA 0.173 4.492 4.320 -0.000 0.000 0.219 123 A C 2.529 180.012 177.584 -0.167 0.000 1.169 123 A CA 1.775 53.633 52.037 -0.298 0.000 0.635 123 A CB -0.832 17.825 19.000 -0.572 0.000 0.810 123 A HN 0.514 nan 8.150 nan 0.000 0.446 124 A N -0.732 122.008 122.820 -0.134 0.000 1.975 124 A HA 0.409 4.728 4.320 -0.000 0.000 0.215 124 A C 2.363 179.906 177.584 -0.068 0.000 1.170 124 A CA 1.428 53.416 52.037 -0.081 0.000 0.656 124 A CB -0.631 18.335 19.000 -0.056 0.000 0.821 124 A HN 0.881 nan 8.150 nan 0.000 0.449 125 A N -0.183 122.598 122.820 -0.065 0.000 1.930 125 A HA 0.135 4.455 4.320 -0.000 0.000 0.215 125 A C 2.059 179.613 177.584 -0.050 0.000 1.176 125 A CA 0.989 52.994 52.037 -0.053 0.000 0.632 125 A CB -0.535 18.441 19.000 -0.041 0.000 0.819 125 A HN 0.414 nan 8.150 nan 0.000 0.445 126 L N -0.311 120.877 121.223 -0.059 0.000 2.021 126 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 126 L C -0.470 176.377 176.870 -0.039 0.000 1.074 126 L CA 1.934 56.744 54.840 -0.051 0.000 0.760 126 L CB -1.392 40.633 42.059 -0.057 0.000 0.889 126 L HN 0.242 nan 8.230 nan 0.000 0.433 127 P HA -0.199 nan 4.420 nan 0.000 0.216 127 P C 1.713 178.999 177.300 -0.022 0.000 1.150 127 P CA 1.557 64.639 63.100 -0.029 0.000 0.843 127 P CB 0.009 31.689 31.700 -0.032 0.000 0.787 128 I N -2.111 118.444 120.570 -0.025 0.000 2.202 128 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 128 I C 2.387 178.506 176.117 0.003 0.000 1.091 128 I CA 1.614 62.904 61.300 -0.016 0.000 1.368 128 I CB -0.608 37.378 38.000 -0.024 0.000 1.058 128 I HN -0.087 nan 8.210 nan 0.000 0.410 129 M N -0.077 119.524 119.600 0.002 0.000 2.159 129 M HA -0.235 4.245 4.480 -0.000 0.000 0.263 129 M C 2.377 178.684 176.300 0.013 0.000 1.063 129 M CA 1.843 57.154 55.300 0.018 0.000 1.110 129 M CB -0.377 32.215 32.600 -0.014 0.000 1.374 129 M HN 0.218 nan 8.290 nan 0.000 0.411 130 Q N -0.030 119.766 119.800 -0.007 0.000 2.084 130 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 130 Q C 2.184 178.188 176.000 0.006 0.000 0.978 130 Q CA 1.151 56.950 55.803 -0.007 0.000 0.844 130 Q CB -0.126 28.602 28.738 -0.016 0.000 0.898 130 Q HN 0.213 nan 8.270 nan 0.000 0.426 131 K N 0.986 121.389 120.400 0.006 0.000 2.063 131 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 131 K C 1.812 178.425 176.600 0.021 0.000 1.048 131 K CA 1.664 57.956 56.287 0.008 0.000 0.928 131 K CB 0.015 32.516 32.500 0.001 0.000 0.713 131 K HN 0.331 nan 8.250 nan 0.000 0.442 132 Q N -1.556 118.268 119.800 0.039 0.000 2.311 132 Q HA 0.046 4.386 4.340 -0.000 0.000 0.203 132 Q C 1.000 177.056 176.000 0.093 0.000 0.954 132 Q CA 0.734 56.575 55.803 0.063 0.000 0.885 132 Q CB 0.251 29.044 28.738 0.091 0.000 0.963 132 Q HN 0.538 nan 8.270 nan 0.000 0.471 133 G N 0.031 108.884 108.800 0.087 0.000 2.136 133 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.242 133 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.242 133 G C -0.714 174.298 174.900 0.186 0.000 0.989 133 G CA 0.303 45.460 45.100 0.095 0.000 0.682 133 G HN 0.336 nan 8.290 nan 0.000 0.522 134 W N -0.896 120.388 121.300 -0.028 0.000 3.296 134 W HA 0.559 5.219 4.660 -0.001 0.000 0.314 134 W C 0.027 176.526 176.519 -0.033 0.000 1.238 134 W CA 0.481 57.807 57.345 -0.031 0.000 1.193 134 W CB 1.591 31.032 29.460 -0.030 0.000 1.383 134 W HN 0.948 nan 8.180 nan 0.000 0.545 135 G N 3.346 111.798 108.800 -0.580 0.000 2.411 135 G HA2 0.558 4.518 3.960 -0.000 0.000 0.295 135 G HA3 0.558 4.518 3.960 -0.000 0.000 0.295 135 G C -2.260 172.225 174.900 -0.691 0.000 1.542 135 G CA -1.159 43.697 45.100 -0.408 0.000 0.814 135 G HN 0.275 nan 8.290 nan 0.000 0.557 136 R N 0.549 120.819 120.500 -0.383 0.000 2.510 136 R HA 0.427 4.767 4.340 -0.000 0.000 0.294 136 R C -1.070 175.146 176.300 -0.141 0.000 1.056 136 R CA -0.642 55.276 56.100 -0.302 0.000 0.918 136 R CB 1.774 31.922 30.300 -0.253 0.000 1.187 136 R HN 0.510 nan 8.270 nan 0.000 0.437 137 I N 5.198 125.691 120.570 -0.128 0.000 2.354 137 I HA 0.416 4.586 4.170 -0.000 0.000 0.286 137 I C 0.042 176.120 176.117 -0.065 0.000 1.007 137 I CA -0.592 60.662 61.300 -0.076 0.000 1.167 137 I CB 1.409 39.367 38.000 -0.071 0.000 1.320 137 I HN 0.384 nan 8.210 nan 0.000 0.458 138 I N 6.503 127.048 120.570 -0.041 0.000 2.359 138 I HA 0.275 4.445 4.170 -0.000 0.000 0.284 138 I C -0.253 175.851 176.117 -0.021 0.000 1.018 138 I CA -0.293 60.988 61.300 -0.032 0.000 1.173 138 I CB 0.743 38.733 38.000 -0.018 0.000 1.326 138 I HN 0.550 nan 8.210 nan 0.000 0.462 139 N N 6.844 125.525 118.700 -0.030 0.000 2.456 139 N HA 0.491 5.231 4.740 -0.000 0.000 0.288 139 N C -0.687 174.803 175.510 -0.034 0.000 1.059 139 N CA -0.600 52.431 53.050 -0.031 0.000 0.946 139 N CB 1.853 40.316 38.487 -0.041 0.000 1.150 139 N HN 0.462 nan 8.380 nan 0.000 0.479 140 I N 2.599 123.151 120.570 -0.030 0.000 2.310 140 I HA 0.240 4.409 4.170 -0.000 0.000 0.287 140 I C 0.728 176.811 176.117 -0.057 0.000 1.073 140 I CA -0.180 61.102 61.300 -0.030 0.000 1.216 140 I CB 0.604 38.601 38.000 -0.004 0.000 1.415 140 I HN 0.659 nan 8.210 nan 0.000 0.480 141 A N 4.732 127.503 122.820 -0.082 0.000 3.909 141 A HA 0.732 5.052 4.320 -0.000 0.000 0.180 141 A C 0.430 177.942 177.584 -0.121 0.000 1.812 141 A CA 0.108 52.071 52.037 -0.123 0.000 1.557 141 A CB 0.688 19.605 19.000 -0.138 0.000 1.216 141 A HN 0.563 nan 8.150 nan 0.000 0.386 142 S N -5.310 110.298 115.700 -0.153 0.000 2.688 142 S HA 0.421 4.890 4.470 -0.000 0.000 0.269 142 S C 0.339 174.747 174.600 -0.319 0.000 1.060 142 S CA 0.615 58.705 58.200 -0.184 0.000 0.844 142 S CB 0.190 63.369 63.200 -0.036 0.000 1.095 142 S HN 1.795 nan 8.310 nan 0.000 0.466 143 A N 0.810 123.279 122.820 -0.585 0.000 2.070 143 A HA 0.037 4.357 4.320 -0.000 0.000 0.220 143 A C 1.277 178.500 177.584 -0.603 0.000 1.159 143 A CA 1.848 53.406 52.037 -0.798 0.000 0.656 143 A CB -1.125 16.899 19.000 -1.626 0.000 0.800 143 A HN 0.879 nan 8.150 nan 0.000 0.453 144 H N -1.213 117.647 119.070 -0.351 0.000 2.563 144 H HA 0.116 4.671 4.556 -0.001 0.000 0.272 144 H C 1.863 177.199 175.328 0.013 0.000 1.005 144 H CA 0.232 56.241 56.048 -0.066 0.000 1.171 144 H CB 0.209 30.054 29.762 0.138 0.000 1.351 144 H HN 0.511 nan 8.280 nan 0.000 0.602 145 G N -0.795 107.937 108.800 -0.114 0.000 3.126 145 G HA2 0.098 4.058 3.960 -0.000 0.000 0.224 145 G HA3 0.098 4.058 3.960 -0.000 0.000 0.224 145 G C 0.952 175.376 174.900 -0.794 0.000 1.142 145 G CA -0.066 44.835 45.100 -0.331 0.000 0.759 145 G HN 0.282 nan 8.290 nan 0.000 0.550 146 L N -0.380 120.560 121.223 -0.471 0.000 2.730 146 L HA 0.299 4.639 4.340 -0.000 0.000 0.236 146 L C 0.608 177.448 176.870 -0.049 0.000 1.061 146 L CA 0.090 54.724 54.840 -0.342 0.000 0.898 146 L CB 0.764 42.688 42.059 -0.224 0.000 1.270 146 L HN 0.114 nan 8.230 nan 0.000 0.500 147 V N -3.476 116.489 119.914 0.085 0.000 3.156 147 V HA 0.956 5.076 4.120 -0.000 0.000 0.310 147 V C -0.757 175.543 176.094 0.344 0.000 1.234 147 V CA -0.667 61.763 62.300 0.217 0.000 1.065 147 V CB 1.587 33.512 31.823 0.170 0.000 1.088 147 V HN -0.042 nan 8.190 nan 0.000 0.451 148 A N 0.125 123.123 122.820 0.298 0.000 2.387 148 A HA 0.983 5.303 4.320 -0.000 0.000 0.303 148 A C -0.301 177.482 177.584 0.332 0.000 1.145 148 A CA -0.585 51.628 52.037 0.293 0.000 0.801 148 A CB 1.822 20.898 19.000 0.126 0.000 1.342 148 A HN 1.185 nan 8.150 nan 0.000 0.440 149 S N -0.953 114.895 115.700 0.247 0.000 2.564 149 S HA 0.516 4.986 4.470 -0.000 0.000 0.274 149 S C -0.552 174.113 174.600 0.109 0.000 1.124 149 S CA -0.485 57.851 58.200 0.228 0.000 0.869 149 S CB 1.689 65.109 63.200 0.367 0.000 1.105 149 S HN 0.747 nan 8.310 nan 0.000 0.472 150 V N 3.970 123.950 119.914 0.110 0.000 2.788 150 V HA 0.070 4.189 4.120 -0.000 0.000 0.307 150 V C 0.547 176.691 176.094 0.083 0.000 1.069 150 V CA 0.378 62.729 62.300 0.085 0.000 1.173 150 V CB -0.142 31.728 31.823 0.079 0.000 0.925 150 V HN 1.034 nan 8.190 nan 0.000 0.492 151 N N 2.821 121.578 118.700 0.094 0.000 2.741 151 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 151 N C 0.227 175.845 175.510 0.180 0.000 1.115 151 N CA 1.214 54.349 53.050 0.140 0.000 0.724 151 N CB -0.810 37.743 38.487 0.110 0.000 1.090 151 N HN 0.845 nan 8.380 nan 0.000 0.558 152 K N -0.475 119.989 120.400 0.106 0.000 2.972 152 K HA 0.177 4.497 4.320 -0.000 0.000 0.209 152 K C 1.261 177.883 176.600 0.036 0.000 1.128 152 K CA 0.428 56.769 56.287 0.090 0.000 1.024 152 K CB 0.579 33.026 32.500 -0.089 0.000 0.754 152 K HN 0.252 nan 8.250 nan 0.000 0.454 153 S N 0.635 116.318 115.700 -0.028 0.000 2.368 153 S HA -0.306 4.164 4.470 -0.000 0.000 0.226 153 S C 2.229 176.795 174.600 -0.058 0.000 1.044 153 S CA 1.521 59.688 58.200 -0.056 0.000 1.062 153 S CB -0.330 62.819 63.200 -0.086 0.000 0.931 153 S HN 0.368 nan 8.310 nan 0.000 0.440 154 A N 0.584 123.226 122.820 -0.296 0.000 1.902 154 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 154 A C 2.131 179.554 177.584 -0.268 0.000 1.181 154 A CA 1.685 53.428 52.037 -0.490 0.000 0.623 154 A CB -1.261 17.473 19.000 -0.442 0.000 0.818 154 A HN 0.693 nan 8.150 nan 0.000 0.443 155 Y N 0.339 120.545 120.300 -0.157 0.000 2.133 155 Y HA -0.139 4.411 4.550 -0.000 0.000 0.287 155 Y C 2.441 178.295 175.900 -0.078 0.000 1.134 155 Y CA 1.959 60.007 58.100 -0.086 0.000 1.133 155 Y CB -0.271 38.181 38.460 -0.015 0.000 0.987 155 Y HN 0.060 nan 8.280 nan 0.000 0.502 156 V N 0.467 120.461 119.914 0.132 0.000 2.332 156 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 156 V C 2.623 178.724 176.094 0.012 0.000 1.055 156 V CA 1.803 64.163 62.300 0.100 0.000 1.038 156 V CB -1.592 30.253 31.823 0.037 0.000 0.651 156 V HN 0.571 nan 8.190 nan 0.000 0.450 157 A N 0.025 122.799 122.820 -0.077 0.000 1.877 157 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 157 A C 2.437 179.959 177.584 -0.104 0.000 1.186 157 A CA 2.209 54.191 52.037 -0.092 0.000 0.620 157 A CB -0.843 18.123 19.000 -0.057 0.000 0.822 157 A HN 0.573 nan 8.150 nan 0.000 0.443 158 A N -0.553 122.141 122.820 -0.210 0.000 1.902 158 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 158 A C 2.088 179.564 177.584 -0.180 0.000 1.181 158 A CA 1.797 53.698 52.037 -0.226 0.000 0.623 158 A CB -0.348 18.473 19.000 -0.300 0.000 0.818 158 A HN 0.331 nan 8.150 nan 0.000 0.443 159 K N -0.496 119.776 120.400 -0.214 0.000 2.057 159 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 159 K C 1.812 178.368 176.600 -0.074 0.000 1.049 159 K CA 1.821 57.994 56.287 -0.189 0.000 0.931 159 K CB -0.700 31.669 32.500 -0.219 0.000 0.714 159 K HN 0.682 nan 8.250 nan 0.000 0.440 160 H N -0.313 118.689 119.070 -0.114 0.000 2.387 160 H HA -0.045 4.510 4.556 -0.001 0.000 0.299 160 H C 2.051 177.332 175.328 -0.078 0.000 1.090 160 H CA 1.684 57.686 56.048 -0.076 0.000 1.332 160 H CB -0.502 29.233 29.762 -0.046 0.000 1.386 160 H HN 0.372 nan 8.280 nan 0.000 0.516 161 G N -0.244 108.573 108.800 0.027 0.000 2.422 161 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 161 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 161 G C 1.827 176.696 174.900 -0.051 0.000 1.146 161 G CA 1.135 46.219 45.100 -0.025 0.000 0.769 161 G HN 0.316 nan 8.290 nan 0.000 0.547 162 V N 0.508 120.378 119.914 -0.074 0.000 2.407 162 V HA -0.166 3.953 4.120 -0.000 0.000 0.248 162 V C 3.017 179.066 176.094 -0.075 0.000 1.055 162 V CA 1.424 63.679 62.300 -0.076 0.000 1.049 162 V CB -0.287 31.476 31.823 -0.099 0.000 0.662 162 V HN 0.255 nan 8.190 nan 0.000 0.455 163 V N 0.885 120.742 119.914 -0.095 0.000 2.343 163 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 163 V C 2.607 178.659 176.094 -0.070 0.000 1.051 163 V CA 2.191 64.430 62.300 -0.101 0.000 1.036 163 V CB -1.346 30.384 31.823 -0.156 0.000 0.654 163 V HN 0.607 nan 8.190 nan 0.000 0.451 164 G N -0.711 108.057 108.800 -0.054 0.000 2.421 164 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 164 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 164 G C 1.653 176.532 174.900 -0.034 0.000 1.171 164 G CA 0.884 45.961 45.100 -0.037 0.000 0.775 164 G HN 0.435 nan 8.290 nan 0.000 0.543 165 L N 0.632 121.835 121.223 -0.033 0.000 2.127 165 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 165 L C 3.014 179.873 176.870 -0.018 0.000 1.089 165 L CA 1.776 56.606 54.840 -0.017 0.000 0.757 165 L CB -0.406 41.649 42.059 -0.006 0.000 0.899 165 L HN 0.234 nan 8.230 nan 0.000 0.434 166 T N -0.290 114.243 114.554 -0.034 0.000 2.746 166 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 166 T C 1.796 176.472 174.700 -0.040 0.000 1.039 166 T CA 1.534 63.609 62.100 -0.040 0.000 1.142 166 T CB -0.046 68.790 68.868 -0.053 0.000 0.866 166 T HN 0.367 nan 8.240 nan 0.000 0.444 167 K N 0.628 121.005 120.400 -0.039 0.000 2.002 167 K HA -0.038 4.282 4.320 -0.000 0.000 0.209 167 K C 2.364 178.946 176.600 -0.030 0.000 1.048 167 K CA 1.040 57.306 56.287 -0.036 0.000 0.930 167 K CB -0.606 31.874 32.500 -0.034 0.000 0.714 167 K HN 0.117 nan 8.250 nan 0.000 0.438 168 V N 1.695 121.595 119.914 -0.023 0.000 2.332 168 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 168 V C 2.192 178.277 176.094 -0.015 0.000 1.055 168 V CA 2.240 64.531 62.300 -0.015 0.000 1.038 168 V CB -0.819 30.999 31.823 -0.007 0.000 0.651 168 V HN 0.432 nan 8.190 nan 0.000 0.450 169 T N 0.341 114.886 114.554 -0.016 0.000 2.720 169 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 169 T C 2.048 176.724 174.700 -0.040 0.000 1.037 169 T CA 1.652 63.738 62.100 -0.023 0.000 1.144 169 T CB -0.425 68.426 68.868 -0.028 0.000 0.864 169 T HN 0.594 nan 8.240 nan 0.000 0.444 170 A N 1.183 123.976 122.820 -0.046 0.000 1.898 170 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 170 A C 2.309 179.865 177.584 -0.047 0.000 1.181 170 A CA 1.079 53.082 52.037 -0.056 0.000 0.620 170 A CB -0.787 18.180 19.000 -0.056 0.000 0.819 170 A HN 0.468 nan 8.150 nan 0.000 0.442 171 L N -0.749 120.452 121.223 -0.036 0.000 2.046 171 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 171 L C 2.522 179.376 176.870 -0.027 0.000 1.077 171 L CA 1.588 56.410 54.840 -0.030 0.000 0.747 171 L CB -0.623 41.422 42.059 -0.023 0.000 0.896 171 L HN 0.451 nan 8.230 nan 0.000 0.432 172 E N 0.306 120.492 120.200 -0.025 0.000 2.204 172 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 172 E C 0.572 177.155 176.600 -0.028 0.000 0.990 172 E CA 1.102 57.489 56.400 -0.021 0.000 0.821 172 E CB -0.016 29.676 29.700 -0.014 0.000 0.750 172 E HN 0.559 nan 8.360 nan 0.000 0.477 173 N N -0.301 118.375 118.700 -0.040 0.000 2.338 173 N HA 0.188 4.928 4.740 -0.000 0.000 0.251 173 N C -0.972 174.503 175.510 -0.058 0.000 1.199 173 N CA -0.138 52.882 53.050 -0.050 0.000 0.879 173 N CB 1.458 39.907 38.487 -0.064 0.000 1.159 173 N HN -0.009 nan 8.380 nan 0.000 0.514 174 A N 0.311 123.102 122.820 -0.049 0.000 2.524 174 A HA 0.482 4.801 4.320 -0.000 0.000 0.250 174 A C 1.622 179.180 177.584 -0.043 0.000 1.078 174 A CA 0.747 52.754 52.037 -0.049 0.000 0.761 174 A CB -0.513 18.464 19.000 -0.038 0.000 1.012 174 A HN 0.511 nan 8.150 nan 0.000 0.500 175 G N 2.280 111.050 108.800 -0.050 0.000 2.284 175 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.247 175 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.247 175 G C 0.978 175.856 174.900 -0.037 0.000 1.012 175 G CA 0.741 45.819 45.100 -0.038 0.000 0.618 175 G HN 0.773 nan 8.290 nan 0.000 0.521 176 K N 0.780 121.153 120.400 -0.046 0.000 2.574 176 K HA 0.319 4.639 4.320 -0.000 0.000 0.193 176 K C 1.913 178.483 176.600 -0.050 0.000 1.035 176 K CA 0.797 57.061 56.287 -0.039 0.000 0.982 176 K CB -0.220 32.255 32.500 -0.042 0.000 0.795 176 K HN 1.434 nan 8.250 nan 0.000 0.491 177 G N 1.361 110.110 108.800 -0.086 0.000 2.157 177 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.239 177 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.239 177 G C 0.057 174.757 174.900 -0.334 0.000 0.982 177 G CA -0.267 44.750 45.100 -0.139 0.000 0.650 177 G HN 0.229 nan 8.290 nan 0.000 0.527 178 I N 1.681 122.097 120.570 -0.257 0.000 2.441 178 I HA 0.627 4.797 4.170 -0.000 0.000 0.295 178 I C 0.471 176.436 176.117 -0.254 0.000 0.994 178 I CA -0.330 60.789 61.300 -0.302 0.000 1.144 178 I CB 2.208 40.096 38.000 -0.187 0.000 1.314 178 I HN 0.251 nan 8.210 nan 0.000 0.445 179 T N 1.866 116.246 114.554 -0.289 0.000 2.906 179 T HA 0.571 4.921 4.350 -0.000 0.000 0.295 179 T C -1.030 173.566 174.700 -0.173 0.000 1.061 179 T CA -0.777 61.198 62.100 -0.208 0.000 1.000 179 T CB 1.828 70.565 68.868 -0.218 0.000 1.103 179 T HN 0.708 nan 8.240 nan 0.000 0.486 180 C N 3.733 122.959 119.300 -0.123 0.000 2.446 180 C HA 0.772 5.231 4.460 -0.000 0.000 0.329 180 C C -1.228 173.715 174.990 -0.078 0.000 1.166 180 C CA -0.427 58.533 59.018 -0.097 0.000 1.341 180 C CB -0.237 27.457 27.740 -0.078 0.000 1.970 180 C HN 0.968 nan 8.230 nan 0.000 0.452 181 N N 2.886 121.544 118.700 -0.071 0.000 2.321 181 N HA 0.755 5.494 4.740 -0.000 0.000 0.290 181 N C -1.121 174.360 175.510 -0.048 0.000 1.212 181 N CA -0.373 52.644 53.050 -0.055 0.000 0.767 181 N CB 2.242 40.701 38.487 -0.047 0.000 1.494 181 N HN 0.864 nan 8.380 nan 0.000 0.479 182 A N 1.306 124.097 122.820 -0.049 0.000 2.304 182 A HA 0.580 4.900 4.320 -0.000 0.000 0.314 182 A C -0.134 177.419 177.584 -0.051 0.000 1.187 182 A CA -0.616 51.388 52.037 -0.055 0.000 0.810 182 A CB 0.245 19.200 19.000 -0.074 0.000 1.183 182 A HN 0.614 nan 8.150 nan 0.000 0.487 183 I N 1.729 122.274 120.570 -0.041 0.000 2.416 183 I HA 0.150 4.320 4.170 -0.000 0.000 0.288 183 I C -0.431 175.646 176.117 -0.065 0.000 1.051 183 I CA -0.099 61.180 61.300 -0.035 0.000 1.375 183 I CB 1.021 39.015 38.000 -0.010 0.000 1.407 183 I HN 0.548 nan 8.210 nan 0.000 0.516 184 C N 8.025 127.272 119.300 -0.089 0.000 2.357 184 C HA 0.365 4.825 4.460 -0.000 0.000 0.300 184 C C -2.159 172.734 174.990 -0.162 0.000 1.074 184 C CA -1.551 57.380 59.018 -0.146 0.000 1.566 184 C CB -0.264 27.364 27.740 -0.186 0.000 1.791 184 C HN 0.476 nan 8.230 nan 0.000 0.415 185 P HA 0.351 nan 4.420 nan 0.000 0.274 185 P C 0.456 177.621 177.300 -0.225 0.000 1.237 185 P CA 0.451 63.490 63.100 -0.102 0.000 0.793 185 P CB 0.827 32.519 31.700 -0.014 0.000 0.977 186 G N -0.296 108.428 108.800 -0.127 0.000 2.695 186 G HA2 0.242 4.201 3.960 -0.000 0.000 0.213 186 G HA3 0.242 4.201 3.960 -0.000 0.000 0.213 186 G C -1.125 173.819 174.900 0.073 0.000 1.406 186 G CA -0.902 44.102 45.100 -0.160 0.000 1.049 186 G HN 0.419 nan 8.290 nan 0.000 0.573 187 W N -0.147 121.368 121.300 0.358 0.000 2.322 187 W HA 0.418 5.078 4.660 -0.000 0.000 0.328 187 W C -0.372 176.404 176.519 0.429 0.000 1.395 187 W CA -0.507 57.062 57.345 0.372 0.000 1.267 187 W CB 0.673 30.298 29.460 0.275 0.000 1.259 187 W HN 0.016 nan 8.180 nan 0.000 0.560 188 V N 5.070 125.383 119.914 0.664 0.000 2.483 188 V HA 0.261 4.381 4.120 -0.000 0.000 0.297 188 V C 0.175 176.422 176.094 0.255 0.000 1.027 188 V CA -1.395 61.150 62.300 0.409 0.000 0.855 188 V CB 1.508 33.477 31.823 0.244 0.000 0.995 188 V HN 0.455 nan 8.190 nan 0.000 0.424 189 R N 3.505 123.948 120.500 -0.095 0.000 2.878 189 R HA 0.275 4.614 4.340 -0.000 0.000 0.239 189 R C 0.413 176.623 176.300 -0.150 0.000 1.515 189 R CA 0.119 56.001 56.100 -0.363 0.000 1.210 189 R CB -0.148 29.544 30.300 -1.014 0.000 1.209 189 R HN 0.958 nan 8.270 nan 0.000 0.610 190 T N -0.537 114.006 114.554 -0.018 0.000 2.919 190 T HA 0.399 4.749 4.350 -0.000 0.000 0.282 190 T C -1.947 172.762 174.700 0.015 0.000 1.020 190 T CA -2.005 60.102 62.100 0.012 0.000 0.994 190 T CB 1.738 70.645 68.868 0.065 0.000 1.180 190 T HN 0.028 nan 8.240 nan 0.000 0.566 191 P HA -0.032 nan 4.420 nan 0.000 0.215 191 P C 1.802 179.128 177.300 0.043 0.000 1.153 191 P CA 0.591 63.705 63.100 0.024 0.000 0.853 191 P CB -0.054 31.665 31.700 0.032 0.000 0.788 192 L N -0.982 120.284 121.223 0.073 0.000 2.129 192 L HA -0.173 4.166 4.340 -0.000 0.000 0.212 192 L C 1.855 178.786 176.870 0.101 0.000 1.087 192 L CA 1.624 56.521 54.840 0.094 0.000 0.757 192 L CB -0.314 41.822 42.059 0.129 0.000 0.896 192 L HN -0.120 nan 8.230 nan 0.000 0.434 193 V N -1.047 118.932 119.914 0.109 0.000 2.685 193 V HA -0.117 4.003 4.120 -0.000 0.000 0.244 193 V C 2.265 178.358 176.094 -0.001 0.000 1.054 193 V CA 1.169 63.530 62.300 0.102 0.000 1.076 193 V CB 0.209 32.139 31.823 0.178 0.000 0.725 193 V HN 0.372 nan 8.190 nan 0.000 0.467 194 E N 1.106 121.296 120.200 -0.016 0.000 2.118 194 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 194 E C 2.156 178.739 176.600 -0.029 0.000 0.992 194 E CA 1.621 57.995 56.400 -0.042 0.000 0.804 194 E CB -0.266 29.409 29.700 -0.041 0.000 0.741 194 E HN 0.529 nan 8.360 nan 0.000 0.458 195 K N -0.151 120.244 120.400 -0.008 0.000 2.103 195 K HA -0.207 4.112 4.320 -0.000 0.000 0.207 195 K C 2.067 178.656 176.600 -0.017 0.000 1.048 195 K CA 1.683 57.965 56.287 -0.007 0.000 0.930 195 K CB -0.016 32.490 32.500 0.009 0.000 0.716 195 K HN 0.208 nan 8.250 nan 0.000 0.444 196 Q N 0.000 119.789 119.800 -0.018 0.000 2.245 196 Q HA -0.012 4.327 4.340 -0.000 0.000 0.201 196 Q C 2.050 178.010 176.000 -0.066 0.000 0.955 196 Q CA 0.914 56.698 55.803 -0.031 0.000 0.870 196 Q CB 0.128 28.861 28.738 -0.008 0.000 0.945 196 Q HN 0.373 nan 8.270 nan 0.000 0.461 197 I N 0.921 121.442 120.570 -0.081 0.000 2.353 197 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 197 I C 1.831 177.916 176.117 -0.055 0.000 1.119 197 I CA 1.146 62.395 61.300 -0.085 0.000 1.417 197 I CB -0.144 37.810 38.000 -0.077 0.000 1.078 197 I HN 0.233 nan 8.210 nan 0.000 0.421 198 E N 1.102 121.277 120.200 -0.042 0.000 2.152 198 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 198 E C 2.327 178.909 176.600 -0.029 0.000 0.983 198 E CA 1.072 57.453 56.400 -0.032 0.000 0.818 198 E CB -0.112 29.573 29.700 -0.025 0.000 0.758 198 E HN 0.481 nan 8.360 nan 0.000 0.467 199 A N 1.552 124.353 122.820 -0.031 0.000 1.933 199 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 199 A C 2.120 179.688 177.584 -0.027 0.000 1.175 199 A CA 0.931 52.951 52.037 -0.028 0.000 0.628 199 A CB -0.291 18.691 19.000 -0.029 0.000 0.814 199 A HN 0.090 nan 8.150 nan 0.000 0.444 200 I N -0.440 120.110 120.570 -0.034 0.000 2.233 200 I HA -0.135 4.034 4.170 -0.000 0.000 0.243 200 I C 2.719 178.819 176.117 -0.028 0.000 1.093 200 I CA 1.728 63.008 61.300 -0.033 0.000 1.380 200 I CB -1.579 36.392 38.000 -0.049 0.000 1.067 200 I HN 0.399 nan 8.210 nan 0.000 0.413 201 S N 0.794 116.477 115.700 -0.029 0.000 2.351 201 S HA -0.262 4.208 4.470 -0.000 0.000 0.220 201 S C 1.956 176.545 174.600 -0.019 0.000 1.035 201 S CA 1.746 59.931 58.200 -0.024 0.000 1.031 201 S CB -0.235 62.951 63.200 -0.023 0.000 0.928 201 S HN 0.514 nan 8.310 nan 0.000 0.433 202 Q N -0.104 119.685 119.800 -0.018 0.000 2.297 202 Q HA -0.109 4.231 4.340 -0.000 0.000 0.208 202 Q C 2.411 178.402 176.000 -0.014 0.000 0.981 202 Q CA 1.031 56.825 55.803 -0.015 0.000 0.876 202 Q CB -0.094 28.635 28.738 -0.015 0.000 0.921 202 Q HN 0.487 nan 8.270 nan 0.000 0.446 203 Q N 1.009 120.800 119.800 -0.015 0.000 1.961 203 Q HA -0.030 4.310 4.340 -0.000 0.000 0.197 203 Q C 1.568 177.561 176.000 -0.012 0.000 0.977 203 Q CA 1.309 57.104 55.803 -0.013 0.000 0.830 203 Q CB 0.071 28.801 28.738 -0.014 0.000 0.896 203 Q HN 0.242 nan 8.270 nan 0.000 0.437 204 K N -0.279 120.113 120.400 -0.014 0.000 2.525 204 K HA 0.073 4.393 4.320 -0.000 0.000 0.192 204 K C 0.478 177.071 176.600 -0.012 0.000 1.029 204 K CA 0.471 56.751 56.287 -0.012 0.000 1.029 204 K CB 0.038 32.529 32.500 -0.015 0.000 0.814 204 K HN 0.458 nan 8.250 nan 0.000 0.503 205 G N 3.034 111.827 108.800 -0.012 0.000 2.350 205 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.298 205 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.298 205 G C -0.019 174.874 174.900 -0.012 0.000 1.037 205 G CA 0.665 45.759 45.100 -0.011 0.000 1.074 205 G HN 0.487 nan 8.290 nan 0.000 0.511 206 I N -3.699 116.863 120.570 -0.014 0.000 3.042 206 I HA 0.684 4.853 4.170 -0.000 0.000 0.310 206 I C 0.122 176.231 176.117 -0.014 0.000 1.117 206 I CA -1.602 59.690 61.300 -0.014 0.000 1.003 206 I CB 1.829 39.819 38.000 -0.016 0.000 1.228 206 I HN 0.024 nan 8.210 nan 0.000 0.443 207 D N 2.378 122.771 120.400 -0.013 0.000 2.548 207 D HA -0.089 4.550 4.640 -0.000 0.000 0.231 207 D C 1.099 177.390 176.300 -0.015 0.000 1.142 207 D CA 0.327 54.320 54.000 -0.012 0.000 0.866 207 D CB 1.028 41.822 40.800 -0.009 0.000 1.190 207 D HN 0.691 nan 8.370 nan 0.000 0.469 208 I N 3.146 123.708 120.570 -0.015 0.000 2.264 208 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 208 I C 1.573 177.682 176.117 -0.015 0.000 1.111 208 I CA 1.446 62.735 61.300 -0.018 0.000 1.382 208 I CB -0.206 37.783 38.000 -0.019 0.000 1.060 208 I HN 0.454 nan 8.210 nan 0.000 0.418 209 E N 0.749 120.944 120.200 -0.008 0.000 2.285 209 E HA -0.016 4.333 4.350 -0.000 0.000 0.194 209 E C 2.129 178.729 176.600 0.001 0.000 0.997 209 E CA 0.971 57.373 56.400 0.004 0.000 0.845 209 E CB -0.093 29.611 29.700 0.007 0.000 0.782 209 E HN 0.553 nan 8.360 nan 0.000 0.491 210 A N 1.248 124.063 122.820 -0.009 0.000 1.968 210 A HA 0.041 4.360 4.320 -0.000 0.000 0.217 210 A C 2.354 179.922 177.584 -0.026 0.000 1.169 210 A CA 1.486 53.513 52.037 -0.016 0.000 0.638 210 A CB -0.281 18.710 19.000 -0.016 0.000 0.812 210 A HN 0.237 nan 8.150 nan 0.000 0.446 211 A N -0.104 122.700 122.820 -0.028 0.000 1.929 211 A HA 0.252 4.572 4.320 -0.000 0.000 0.216 211 A C 2.452 180.002 177.584 -0.058 0.000 1.176 211 A CA 1.749 53.760 52.037 -0.043 0.000 0.628 211 A CB -0.850 18.125 19.000 -0.041 0.000 0.816 211 A HN 0.916 nan 8.150 nan 0.000 0.444 212 A N -0.079 122.725 122.820 -0.027 0.000 1.873 212 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 212 A C 2.193 179.751 177.584 -0.043 0.000 1.186 212 A CA 1.406 53.450 52.037 0.011 0.000 0.616 212 A CB -0.444 18.625 19.000 0.114 0.000 0.823 212 A HN 0.500 nan 8.150 nan 0.000 0.442 213 R N -0.760 119.720 120.500 -0.033 0.000 2.237 213 R HA -0.068 4.272 4.340 -0.000 0.000 0.219 213 R C 1.944 178.186 176.300 -0.096 0.000 1.080 213 R CA 1.188 57.248 56.100 -0.066 0.000 0.995 213 R CB -0.083 30.198 30.300 -0.033 0.000 0.875 213 R HN 0.748 nan 8.270 nan 0.000 0.462 214 E N 0.382 120.527 120.200 -0.093 0.000 2.190 214 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 214 E C 1.784 178.308 176.600 -0.128 0.000 0.978 214 E CA 0.134 56.480 56.400 -0.090 0.000 0.839 214 E CB 0.209 29.869 29.700 -0.066 0.000 0.787 214 E HN 0.126 nan 8.360 nan 0.000 0.473 215 L N 0.771 121.875 121.223 -0.198 0.000 2.027 215 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 215 L C 2.053 178.716 176.870 -0.346 0.000 1.074 215 L CA 1.353 55.991 54.840 -0.336 0.000 0.745 215 L CB -0.155 41.566 42.059 -0.563 0.000 0.898 215 L HN 0.176 nan 8.230 nan 0.000 0.433 216 L N -0.788 120.209 121.223 -0.378 0.000 1.976 216 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 216 L C 2.780 179.566 176.870 -0.140 0.000 1.071 216 L CA 1.240 55.912 54.840 -0.280 0.000 0.746 216 L CB -1.054 40.766 42.059 -0.398 0.000 0.890 216 L HN 0.365 nan 8.230 nan 0.000 0.432 217 A N -0.073 122.665 122.820 -0.137 0.000 1.940 217 A HA -0.341 3.979 4.320 -0.000 0.000 0.221 217 A C 2.244 179.764 177.584 -0.107 0.000 1.190 217 A CA 2.423 54.398 52.037 -0.103 0.000 0.647 217 A CB -0.755 18.195 19.000 -0.083 0.000 0.821 217 A HN 0.552 nan 8.150 nan 0.000 0.457 218 E N -1.349 118.790 120.200 -0.101 0.000 2.150 218 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 218 E C 1.382 177.849 176.600 -0.221 0.000 0.985 218 E CA 1.269 57.602 56.400 -0.110 0.000 0.814 218 E CB 0.079 29.745 29.700 -0.058 0.000 0.752 218 E HN 0.461 nan 8.360 nan 0.000 0.466 219 K N -0.565 119.641 120.400 -0.323 0.000 2.462 219 K HA 0.111 4.431 4.320 -0.000 0.000 0.201 219 K C 0.229 176.381 176.600 -0.745 0.000 1.268 219 K CA 0.068 55.846 56.287 -0.847 0.000 0.933 219 K CB 0.646 32.145 32.500 -1.667 0.000 1.162 219 K HN -0.027 nan 8.250 nan 0.000 0.527 220 Q N 2.017 121.638 119.800 -0.298 0.000 2.466 220 Q HA 0.187 4.526 4.340 -0.000 0.000 0.242 220 Q C -2.157 173.806 176.000 -0.061 0.000 1.046 220 Q CA -2.031 53.725 55.803 -0.078 0.000 0.841 220 Q CB 1.635 30.426 28.738 0.088 0.000 1.193 220 Q HN -0.166 nan 8.270 nan 0.000 0.508 221 P HA -0.275 nan 4.420 nan 0.000 0.217 221 P C 0.980 178.268 177.300 -0.021 0.000 1.151 221 P CA 1.724 64.804 63.100 -0.034 0.000 0.849 221 P CB 0.239 31.931 31.700 -0.012 0.000 0.787 222 S N -0.931 114.766 115.700 -0.005 0.000 2.447 222 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 222 S C 1.203 175.792 174.600 -0.019 0.000 1.006 222 S CA 0.618 58.818 58.200 -0.001 0.000 0.957 222 S CB -1.259 61.953 63.200 0.019 0.000 0.773 222 S HN 0.121 nan 8.310 nan 0.000 0.507 223 L N -0.317 120.878 121.223 -0.047 0.000 4.040 223 L HA -0.213 4.126 4.340 -0.000 0.000 0.410 223 L C -0.552 176.266 176.870 -0.086 0.000 1.187 223 L CA 0.506 55.295 54.840 -0.084 0.000 0.956 223 L CB -2.333 39.691 42.059 -0.057 0.000 2.022 223 L HN 0.556 nan 8.230 nan 0.000 0.897 224 Q N -0.757 119.003 119.800 -0.067 0.000 2.305 224 Q HA 0.584 4.924 4.340 -0.000 0.000 0.271 224 Q C -0.557 175.453 176.000 0.016 0.000 1.046 224 Q CA -0.796 55.007 55.803 -0.001 0.000 0.798 224 Q CB 2.034 30.802 28.738 0.051 0.000 1.286 224 Q HN 0.019 nan 8.270 nan 0.000 0.435 225 F N 0.584 120.595 119.950 0.101 0.000 2.490 225 F HA 0.144 4.670 4.527 -0.001 0.000 0.336 225 F C 0.527 176.402 175.800 0.125 0.000 1.178 225 F CA -0.344 57.742 58.000 0.142 0.000 1.301 225 F CB 0.642 39.710 39.000 0.114 0.000 1.175 225 F HN 0.192 nan 8.300 nan 0.000 0.593 226 V N 1.215 121.347 119.914 0.363 0.000 2.546 226 V HA 0.269 4.389 4.120 -0.000 0.000 0.284 226 V C 0.219 176.439 176.094 0.209 0.000 1.050 226 V CA -0.727 61.707 62.300 0.224 0.000 0.981 226 V CB 1.374 33.307 31.823 0.183 0.000 0.990 226 V HN 0.858 nan 8.190 nan 0.000 0.474 227 T N 2.399 117.038 114.554 0.141 0.000 2.928 227 T HA 0.380 4.729 4.350 -0.000 0.000 0.284 227 T C -1.897 172.854 174.700 0.085 0.000 1.008 227 T CA -1.966 60.197 62.100 0.106 0.000 1.057 227 T CB 1.776 70.694 68.868 0.082 0.000 1.018 227 T HN 0.393 nan 8.240 nan 0.000 0.493 228 P HA -0.080 nan 4.420 nan 0.000 0.216 228 P C 1.395 178.726 177.300 0.053 0.000 1.150 228 P CA 0.917 64.054 63.100 0.062 0.000 0.837 228 P CB 0.149 31.880 31.700 0.053 0.000 0.786 229 E N -0.197 120.033 120.200 0.050 0.000 2.077 229 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 229 E C 1.957 178.582 176.600 0.041 0.000 0.989 229 E CA 1.073 57.499 56.400 0.043 0.000 0.800 229 E CB -0.219 29.508 29.700 0.044 0.000 0.746 229 E HN 0.284 nan 8.360 nan 0.000 0.452 230 Q N 0.103 119.932 119.800 0.048 0.000 2.124 230 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 230 Q C 2.355 178.381 176.000 0.043 0.000 0.977 230 Q CA 1.173 57.002 55.803 0.043 0.000 0.850 230 Q CB -0.008 28.759 28.738 0.050 0.000 0.901 230 Q HN 0.366 nan 8.270 nan 0.000 0.429 231 L N -0.460 120.792 121.223 0.048 0.000 2.056 231 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 231 L C 2.404 179.300 176.870 0.044 0.000 1.078 231 L CA 1.106 55.974 54.840 0.045 0.000 0.749 231 L CB -0.793 41.295 42.059 0.049 0.000 0.901 231 L HN 0.341 nan 8.230 nan 0.000 0.433 232 G N -0.263 108.560 108.800 0.039 0.000 2.422 232 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 232 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 232 G C 1.584 176.506 174.900 0.037 0.000 1.146 232 G CA 0.714 45.833 45.100 0.031 0.000 0.769 232 G HN 0.485 nan 8.290 nan 0.000 0.547 233 G N 1.075 109.899 108.800 0.040 0.000 2.422 233 G HA2 0.041 4.000 3.960 -0.000 0.000 0.218 233 G HA3 0.041 4.000 3.960 -0.000 0.000 0.218 233 G C 2.015 176.968 174.900 0.088 0.000 1.146 233 G CA 1.469 46.599 45.100 0.051 0.000 0.769 233 G HN 0.618 nan 8.290 nan 0.000 0.547 234 A N 1.101 123.970 122.820 0.082 0.000 1.930 234 A HA 0.314 4.634 4.320 -0.000 0.000 0.217 234 A C 2.798 180.472 177.584 0.149 0.000 1.175 234 A CA 2.116 54.227 52.037 0.124 0.000 0.627 234 A CB -0.698 18.349 19.000 0.079 0.000 0.815 234 A HN 0.734 nan 8.150 nan 0.000 0.443 235 A N -0.537 122.336 122.820 0.087 0.000 1.898 235 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 235 A C 2.213 179.834 177.584 0.061 0.000 1.181 235 A CA 1.701 53.774 52.037 0.060 0.000 0.620 235 A CB -0.902 18.121 19.000 0.039 0.000 0.819 235 A HN 0.366 nan 8.150 nan 0.000 0.442 236 V N -1.032 118.926 119.914 0.073 0.000 2.343 236 V HA -0.255 3.864 4.120 -0.000 0.000 0.247 236 V C 2.291 178.440 176.094 0.092 0.000 1.051 236 V CA 2.210 64.551 62.300 0.068 0.000 1.036 236 V CB -0.954 30.905 31.823 0.060 0.000 0.654 236 V HN 0.661 nan 8.190 nan 0.000 0.451 237 F N 0.486 120.444 119.950 0.014 0.000 2.134 237 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 237 F C 2.040 177.851 175.800 0.019 0.000 1.097 237 F CA 1.625 59.635 58.000 0.017 0.000 1.264 237 F CB -0.367 38.638 39.000 0.009 0.000 1.001 237 F HN 0.031 nan 8.300 nan 0.000 0.479 238 L N -0.476 120.638 121.223 -0.181 0.000 2.131 238 L HA -0.217 4.122 4.340 -0.000 0.000 0.210 238 L C 2.265 178.993 176.870 -0.236 0.000 1.092 238 L CA 1.417 56.096 54.840 -0.268 0.000 0.759 238 L CB -0.844 41.173 42.059 -0.069 0.000 0.903 238 L HN 0.096 nan 8.230 nan 0.000 0.435 239 S N -0.713 114.921 115.700 -0.110 0.000 2.562 239 S HA -0.015 4.455 4.470 -0.000 0.000 0.221 239 S C 1.047 175.684 174.600 0.062 0.000 0.975 239 S CA 0.310 58.515 58.200 0.008 0.000 0.918 239 S CB -0.131 63.120 63.200 0.085 0.000 0.772 239 S HN 0.565 nan 8.310 nan 0.000 0.531 240 S N 1.167 116.815 115.700 -0.086 0.000 2.645 240 S HA 0.635 5.105 4.470 -0.000 0.000 0.266 240 S C 1.346 175.927 174.600 -0.031 0.000 1.258 240 S CA -0.238 57.937 58.200 -0.042 0.000 0.990 240 S CB 1.131 64.282 63.200 -0.081 0.000 0.967 240 S HN 0.177 nan 8.310 nan 0.000 0.556 241 A N 1.042 123.879 122.820 0.028 0.000 2.015 241 A HA 0.225 4.544 4.320 -0.000 0.000 0.219 241 A C 2.325 179.901 177.584 -0.013 0.000 1.163 241 A CA 1.498 53.564 52.037 0.048 0.000 0.646 241 A CB -1.606 17.428 19.000 0.056 0.000 0.806 241 A HN 1.351 nan 8.150 nan 0.000 0.448 242 A N -0.307 122.486 122.820 -0.045 0.000 1.972 242 A HA 0.216 4.535 4.320 -0.000 0.000 0.219 242 A C 2.048 179.563 177.584 -0.115 0.000 1.169 242 A CA 1.653 53.675 52.037 -0.026 0.000 0.635 242 A CB -0.587 18.466 19.000 0.088 0.000 0.810 242 A HN 1.104 nan 8.150 nan 0.000 0.446 243 A N -0.764 121.877 122.820 -0.298 0.000 2.462 243 A HA 0.288 4.607 4.320 -0.000 0.000 0.261 243 A C 1.023 178.499 177.584 -0.179 0.000 1.323 243 A CA 0.543 52.393 52.037 -0.313 0.000 0.913 243 A CB -0.382 18.268 19.000 -0.582 0.000 1.028 243 A HN 0.331 nan 8.150 nan 0.000 0.511 244 D N -0.036 120.298 120.400 -0.109 0.000 2.149 244 D HA -0.124 4.515 4.640 -0.000 0.000 0.198 244 D C 1.433 177.681 176.300 -0.087 0.000 0.990 244 D CA 1.255 55.204 54.000 -0.085 0.000 0.839 244 D CB 0.176 40.964 40.800 -0.020 0.000 0.948 244 D HN 0.302 nan 8.370 nan 0.000 0.460 245 Q N -0.730 119.034 119.800 -0.060 0.000 2.220 245 Q HA 0.183 4.522 4.340 -0.000 0.000 0.205 245 Q C 0.121 176.094 176.000 -0.045 0.000 0.865 245 Q CA -0.136 55.639 55.803 -0.047 0.000 0.960 245 Q CB 0.322 29.046 28.738 -0.022 0.000 1.097 245 Q HN 0.347 nan 8.270 nan 0.000 0.493 246 M N 0.895 120.457 119.600 -0.064 0.000 2.111 246 M HA 0.286 4.765 4.480 -0.000 0.000 0.351 246 M C -0.993 175.263 176.300 -0.073 0.000 1.214 246 M CA 0.194 55.465 55.300 -0.048 0.000 1.120 246 M CB 0.781 33.357 32.600 -0.040 0.000 1.443 246 M HN -0.131 nan 8.290 nan 0.000 0.429 247 T N 2.490 117.008 114.554 -0.059 0.000 2.932 247 T HA 0.598 4.948 4.350 -0.000 0.000 0.318 247 T C 0.322 174.990 174.700 -0.054 0.000 1.265 247 T CA 0.489 62.547 62.100 -0.071 0.000 1.036 247 T CB 1.429 70.245 68.868 -0.086 0.000 1.209 247 T HN 1.004 nan 8.240 nan 0.000 0.484 248 G N 2.187 110.953 108.800 -0.056 0.000 2.198 248 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.260 248 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.260 248 G C 0.245 175.119 174.900 -0.043 0.000 1.025 248 G CA 0.849 45.921 45.100 -0.048 0.000 0.769 248 G HN 1.031 nan 8.290 nan 0.000 0.507 249 T N -0.946 113.583 114.554 -0.041 0.000 2.773 249 T HA 0.813 5.162 4.350 -0.000 0.000 0.278 249 T C 0.389 175.064 174.700 -0.041 0.000 1.011 249 T CA 0.712 62.790 62.100 -0.037 0.000 1.014 249 T CB 1.552 70.406 68.868 -0.023 0.000 1.293 249 T HN 0.953 nan 8.240 nan 0.000 0.554 250 T N 0.742 115.271 114.554 -0.043 0.000 2.888 250 T HA 0.692 5.041 4.350 -0.000 0.000 0.284 250 T C -0.701 173.980 174.700 -0.032 0.000 1.017 250 T CA -0.818 61.251 62.100 -0.052 0.000 1.022 250 T CB 1.040 69.861 68.868 -0.080 0.000 1.013 250 T HN 0.483 nan 8.240 nan 0.000 0.465 251 L N 2.446 123.652 121.223 -0.028 0.000 2.366 251 L HA 0.438 4.778 4.340 -0.000 0.000 0.266 251 L C -0.406 176.444 176.870 -0.034 0.000 1.010 251 L CA -0.510 54.325 54.840 -0.008 0.000 0.879 251 L CB 1.178 43.255 42.059 0.031 0.000 1.228 251 L HN 0.794 nan 8.230 nan 0.000 0.439 252 S N 5.756 121.428 115.700 -0.047 0.000 2.439 252 S HA 0.486 4.955 4.470 -0.000 0.000 0.282 252 S C -0.125 174.448 174.600 -0.044 0.000 1.170 252 S CA -0.379 57.781 58.200 -0.068 0.000 1.054 252 S CB 0.637 63.786 63.200 -0.084 0.000 0.956 252 S HN 0.432 nan 8.310 nan 0.000 0.490 253 L N 4.643 125.841 121.223 -0.041 0.000 2.384 253 L HA 0.396 4.736 4.340 -0.000 0.000 0.261 253 L C -0.361 176.506 176.870 -0.004 0.000 1.024 253 L CA -0.387 54.448 54.840 -0.009 0.000 0.899 253 L CB 0.633 42.697 42.059 0.008 0.000 1.243 253 L HN 0.655 nan 8.230 nan 0.000 0.449 254 D N -0.164 120.243 120.400 0.012 0.000 2.636 254 D HA 0.126 4.766 4.640 -0.000 0.000 0.270 254 D C 1.046 177.429 176.300 0.139 0.000 1.430 254 D CA -0.009 54.024 54.000 0.056 0.000 0.796 254 D CB 0.705 41.485 40.800 -0.032 0.000 1.117 254 D HN 0.484 nan 8.370 nan 0.000 0.480 255 G N 0.356 109.212 108.800 0.094 0.000 2.283 255 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.280 255 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.280 255 G C 1.241 176.189 174.900 0.081 0.000 1.029 255 G CA 0.635 45.785 45.100 0.083 0.000 0.840 255 G HN 1.485 nan 8.290 nan 0.000 0.505 256 G N -2.180 106.672 108.800 0.085 0.000 2.157 256 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.248 256 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.248 256 G C 1.228 176.209 174.900 0.135 0.000 0.979 256 G CA 0.930 46.078 45.100 0.080 0.000 0.650 256 G HN 1.236 nan 8.290 nan 0.000 0.529 257 W N 2.025 123.288 121.300 -0.061 0.000 2.318 257 W HA -0.183 4.477 4.660 -0.000 0.000 0.313 257 W C 2.256 178.731 176.519 -0.075 0.000 1.221 257 W CA 3.212 60.506 57.345 -0.085 0.000 1.266 257 W CB -1.007 28.361 29.460 -0.154 0.000 1.150 257 W HN 0.637 nan 8.180 nan 0.000 0.496 258 T N -1.701 113.001 114.554 0.248 0.000 3.100 258 T HA 0.301 4.650 4.350 -0.000 0.000 0.253 258 T C 1.817 176.566 174.700 0.083 0.000 1.118 258 T CA 0.761 62.937 62.100 0.127 0.000 1.058 258 T CB -0.328 68.533 68.868 -0.012 0.000 0.953 258 T HN 0.073 nan 8.240 nan 0.000 0.515 259 A N 2.095 124.961 122.820 0.077 0.000 2.066 259 A HA 0.203 4.523 4.320 -0.000 0.000 0.218 259 A C 1.490 179.100 177.584 0.042 0.000 1.157 259 A CA 0.160 52.224 52.037 0.045 0.000 0.670 259 A CB -0.310 18.712 19.000 0.035 0.000 0.804 259 A HN 0.782 nan 8.150 nan 0.000 0.453 260 R N 0.000 120.533 120.500 0.055 0.000 2.786 260 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 260 R CA 0.000 56.123 56.100 0.038 0.000 0.921 260 R CB 0.000 30.310 30.300 0.017 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535