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 2j5z_1_A DATA FIRST_RESID 63 DATA SEQUENCE cQEGPRNcRE LLSQGATLSG WYHLcLPEGR ALPVFcDMDT EGGGWLVFQR DATA SEQUENCE RQDGSVDFFR SWSSYRAGFG NQESEFWLGN ENLHQLTLQG NWELRVELED DATA SEQUENCE FNGNRTFAHY ATFRLLGEVD HYQLALGKFS EGTAGDSLSL HSGRPFTTYD DATA SEQUENCE ADHDSSNSNc AVIVHGAWWY AScYRSNLNG RYAVSEAAAH KYGIDWASGR DATA SEQUENCE GVGHPYRRVR MMLR 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 63 c HA 0.000 nan 4.570 nan 0.000 0.325 63 c C 0.000 174.099 174.090 0.014 0.000 1.270 63 c CA 0.000 56.340 56.329 0.019 0.000 1.963 63 c CB 0.000 42.528 42.510 0.029 0.000 2.134 64 Q N 2.781 122.585 119.800 0.008 0.000 3.179 64 Q HA 0.528 4.868 4.340 -0.000 0.000 0.328 64 Q C 0.853 176.858 176.000 0.007 0.000 1.336 64 Q CA 0.626 56.431 55.803 0.004 0.000 0.939 64 Q CB -0.087 28.653 28.738 0.004 0.000 1.658 64 Q HN 0.748 nan 8.270 nan 0.000 0.486 65 E N -1.098 119.109 120.200 0.012 0.000 3.645 65 E HA -0.170 4.180 4.350 -0.000 0.000 0.175 65 E C 0.588 177.200 176.600 0.020 0.000 0.995 65 E CA 0.343 56.750 56.400 0.012 0.000 2.538 65 E CB -2.092 27.613 29.700 0.009 0.000 1.612 65 E HN 0.914 nan 8.360 nan 0.000 0.537 66 G N 3.437 112.251 108.800 0.023 0.000 3.032 66 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.348 66 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.348 66 G C -2.442 172.474 174.900 0.027 0.000 1.541 66 G CA 0.237 45.359 45.100 0.036 0.000 1.020 66 G HN 0.340 nan 8.290 nan 0.000 0.562 67 P HA 0.310 nan 4.420 nan 0.000 0.281 67 P C 0.604 177.919 177.300 0.024 0.000 1.249 67 P CA -0.508 62.597 63.100 0.008 0.000 0.810 67 P CB 1.168 32.863 31.700 -0.009 0.000 1.008 68 R N 1.289 121.796 120.500 0.011 0.000 2.100 68 R HA 0.027 4.367 4.340 -0.000 0.000 0.220 68 R C 0.648 177.005 176.300 0.095 0.000 1.091 68 R CA 1.133 57.260 56.100 0.044 0.000 0.986 68 R CB -0.281 30.026 30.300 0.012 0.000 0.888 68 R HN 0.678 nan 8.270 nan 0.000 0.444 69 N N -2.627 116.090 118.700 0.030 0.000 2.972 69 N HA 0.103 4.843 4.740 -0.000 0.000 0.262 69 N C -0.078 175.409 175.510 -0.039 0.000 1.478 69 N CA -0.783 52.303 53.050 0.060 0.000 0.841 69 N CB 0.415 38.845 38.487 -0.096 0.000 1.512 69 N HN -0.227 nan 8.380 nan 0.000 0.548 70 c N -0.469 118.108 118.600 -0.039 0.000 2.446 70 c HA 0.105 4.675 4.570 -0.000 0.000 0.279 70 c C 2.264 176.241 174.090 -0.188 0.000 1.366 70 c CA 0.297 56.545 56.329 -0.134 0.000 1.763 70 c CB -1.267 41.189 42.510 -0.090 0.000 1.929 70 c HN 0.626 nan 8.230 nan 0.000 0.509 71 R N 1.077 121.458 120.500 -0.199 0.000 2.081 71 R HA -0.161 4.178 4.340 -0.000 0.000 0.235 71 R C 2.140 178.331 176.300 -0.182 0.000 1.131 71 R CA 1.416 57.386 56.100 -0.218 0.000 0.960 71 R CB -0.407 29.735 30.300 -0.263 0.000 0.856 71 R HN 0.642 nan 8.270 nan 0.000 0.436 72 E N 1.292 121.393 120.200 -0.165 0.000 2.051 72 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 72 E C 2.046 178.566 176.600 -0.134 0.000 0.991 72 E CA 0.904 57.225 56.400 -0.132 0.000 0.799 72 E CB 0.001 29.638 29.700 -0.105 0.000 0.748 72 E HN 0.253 nan 8.360 nan 0.000 0.449 73 L N 0.523 121.645 121.223 -0.169 0.000 2.042 73 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 73 L C 2.655 179.400 176.870 -0.209 0.000 1.076 73 L CA 0.740 55.450 54.840 -0.216 0.000 0.749 73 L CB -0.416 41.407 42.059 -0.393 0.000 0.893 73 L HN 0.300 nan 8.230 nan 0.000 0.432 74 L N -0.176 120.920 121.223 -0.212 0.000 2.017 74 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 74 L C 2.748 179.549 176.870 -0.116 0.000 1.073 74 L CA 2.273 57.015 54.840 -0.164 0.000 0.745 74 L CB -0.718 41.249 42.059 -0.154 0.000 0.894 74 L HN 0.384 nan 8.230 nan 0.000 0.432 75 S N -1.826 113.806 115.700 -0.114 0.000 2.507 75 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 75 S C 1.739 176.295 174.600 -0.072 0.000 0.988 75 S CA 0.893 59.040 58.200 -0.089 0.000 0.944 75 S CB -0.512 62.631 63.200 -0.095 0.000 0.762 75 S HN 0.702 nan 8.310 nan 0.000 0.526 76 Q N 0.289 120.044 119.800 -0.075 0.000 2.425 76 Q HA 0.313 4.653 4.340 -0.000 0.000 0.204 76 Q C 1.220 177.195 176.000 -0.042 0.000 0.933 76 Q CA 0.382 56.153 55.803 -0.054 0.000 0.939 76 Q CB 0.330 29.037 28.738 -0.051 0.000 1.044 76 Q HN 0.803 nan 8.270 nan 0.000 0.513 77 G N 0.048 108.818 108.800 -0.050 0.000 2.175 77 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.182 77 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.182 77 G C 0.048 174.935 174.900 -0.022 0.000 1.003 77 G CA -0.217 44.864 45.100 -0.031 0.000 0.666 77 G HN 0.349 nan 8.290 nan 0.000 0.506 78 A N 1.418 124.206 122.820 -0.053 0.000 2.666 78 A HA 0.657 4.977 4.320 -0.000 0.000 0.312 78 A C 1.410 178.959 177.584 -0.058 0.000 1.471 78 A CA 1.168 53.183 52.037 -0.037 0.000 1.134 78 A CB -0.197 18.708 19.000 -0.159 0.000 1.129 78 A HN 1.234 nan 8.150 nan 0.000 0.539 79 T N -0.328 114.229 114.554 0.004 0.000 3.069 79 T HA 0.287 4.637 4.350 -0.000 0.000 0.252 79 T C 0.199 174.913 174.700 0.024 0.000 1.053 79 T CA -0.001 62.097 62.100 -0.003 0.000 0.964 79 T CB -0.231 68.638 68.868 0.001 0.000 1.005 79 T HN 0.210 nan 8.240 nan 0.000 0.532 80 L N 2.734 123.999 121.223 0.071 0.000 2.275 80 L HA 0.509 4.849 4.340 -0.000 0.000 0.288 80 L C 0.297 177.216 176.870 0.082 0.000 1.046 80 L CA -0.645 54.240 54.840 0.074 0.000 0.805 80 L CB 1.186 43.290 42.059 0.075 0.000 1.193 80 L HN 0.121 nan 8.230 nan 0.000 0.426 81 S N 1.836 117.544 115.700 0.013 0.000 2.558 81 S HA 0.637 5.107 4.470 -0.000 0.000 0.288 81 S C 0.552 175.002 174.600 -0.249 0.000 1.318 81 S CA 0.348 58.469 58.200 -0.131 0.000 1.056 81 S CB 0.667 63.838 63.200 -0.048 0.000 0.853 81 S HN 1.009 nan 8.310 nan 0.000 0.505 82 G N 1.087 109.455 108.800 -0.721 0.000 2.333 82 G HA2 0.267 4.227 3.960 -0.000 0.000 0.288 82 G HA3 0.267 4.227 3.960 -0.000 0.000 0.288 82 G C -2.191 172.284 174.900 -0.709 0.000 1.286 82 G CA -1.146 43.579 45.100 -0.625 0.000 0.865 82 G HN 0.574 nan 8.290 nan 0.000 0.506 83 W N 0.436 121.571 121.300 -0.276 0.000 2.322 83 W HA 0.726 5.386 4.660 -0.000 0.000 0.307 83 W C -0.533 175.758 176.519 -0.380 0.000 1.220 83 W CA 0.030 57.263 57.345 -0.187 0.000 1.210 83 W CB 0.783 30.187 29.460 -0.094 0.000 1.223 83 W HN 0.453 nan 8.180 nan 0.000 0.511 84 Y N 0.955 121.292 120.300 0.062 0.000 2.576 84 Y HA 0.330 4.880 4.550 -0.000 0.000 0.346 84 Y C 0.276 176.195 175.900 0.031 0.000 1.018 84 Y CA -1.283 56.856 58.100 0.065 0.000 1.050 84 Y CB 1.746 40.200 38.460 -0.011 0.000 1.280 84 Y HN 0.215 nan 8.280 nan 0.000 0.474 85 H N 2.930 122.129 119.070 0.214 0.000 2.489 85 H HA 0.439 4.995 4.556 -0.000 0.000 0.322 85 H C -0.795 174.602 175.328 0.115 0.000 1.091 85 H CA -0.324 55.807 56.048 0.138 0.000 1.291 85 H CB 1.210 31.025 29.762 0.089 0.000 1.436 85 H HN 0.384 nan 8.280 nan 0.000 0.480 86 L N 1.965 123.280 121.223 0.155 0.000 2.344 86 L HA 0.265 4.605 4.340 -0.000 0.000 0.272 86 L C 0.172 177.107 176.870 0.108 0.000 1.035 86 L CA -0.772 54.136 54.840 0.113 0.000 0.807 86 L CB 1.918 44.029 42.059 0.085 0.000 1.237 86 L HN 0.540 nan 8.230 nan 0.000 0.442 87 c N 3.980 122.630 118.600 0.083 0.000 2.239 87 c HA 0.455 5.025 4.570 -0.000 0.000 0.325 87 c C 0.432 174.554 174.090 0.054 0.000 1.231 87 c CA -0.723 55.646 56.329 0.066 0.000 1.652 87 c CB -0.950 41.591 42.510 0.051 0.000 2.284 87 c HN 0.573 nan 8.230 nan 0.000 0.499 88 L N 7.821 129.072 121.223 0.047 0.000 2.473 88 L HA 0.227 4.567 4.340 -0.000 0.000 0.268 88 L C -1.063 175.824 176.870 0.030 0.000 1.215 88 L CA -1.076 53.784 54.840 0.035 0.000 0.823 88 L CB 0.381 42.452 42.059 0.019 0.000 1.099 88 L HN 0.449 nan 8.230 nan 0.000 0.483 89 P HA -0.225 nan 4.420 nan 0.000 0.217 89 P C 0.987 178.297 177.300 0.017 0.000 1.148 89 P CA 1.287 64.400 63.100 0.020 0.000 0.834 89 P CB 0.047 31.755 31.700 0.013 0.000 0.783 90 E N -0.811 119.400 120.200 0.017 0.000 2.511 90 E HA 0.081 4.431 4.350 -0.000 0.000 0.196 90 E C 0.914 177.526 176.600 0.021 0.000 1.066 90 E CA 0.592 57.004 56.400 0.020 0.000 0.871 90 E CB -0.925 28.789 29.700 0.024 0.000 0.863 90 E HN 0.143 nan 8.360 nan 0.000 0.520 91 G N 1.535 110.348 108.800 0.023 0.000 2.165 91 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.226 91 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.226 91 G C -0.134 174.783 174.900 0.027 0.000 1.035 91 G CA 0.205 45.319 45.100 0.023 0.000 0.744 91 G HN 0.414 nan 8.290 nan 0.000 0.501 92 R N 0.047 120.567 120.500 0.032 0.000 2.562 92 R HA 0.752 5.092 4.340 -0.000 0.000 0.298 92 R C 0.431 176.764 176.300 0.055 0.000 0.961 92 R CA -0.043 56.079 56.100 0.038 0.000 0.881 92 R CB 1.146 31.466 30.300 0.032 0.000 1.159 92 R HN 0.713 nan 8.270 nan 0.000 0.450 93 A N 4.207 127.073 122.820 0.076 0.000 2.363 93 A HA 0.437 4.757 4.320 -0.000 0.000 0.270 93 A C -1.119 176.548 177.584 0.139 0.000 1.121 93 A CA -0.509 51.610 52.037 0.136 0.000 0.800 93 A CB 0.729 19.836 19.000 0.178 0.000 1.052 93 A HN 0.583 nan 8.150 nan 0.000 0.493 94 L N 4.368 125.660 121.223 0.114 0.000 2.406 94 L HA 0.610 4.949 4.340 -0.000 0.000 0.272 94 L C -2.718 174.088 176.870 -0.107 0.000 0.980 94 L CA -1.872 52.978 54.840 0.015 0.000 0.831 94 L CB 2.238 44.298 42.059 0.002 0.000 1.253 94 L HN 0.352 nan 8.230 nan 0.000 0.406 95 P HA 0.370 nan 4.420 nan 0.000 0.276 95 P C -1.320 176.026 177.300 0.076 0.000 1.230 95 P CA -0.164 62.742 63.100 -0.324 0.000 0.776 95 P CB 1.152 32.651 31.700 -0.335 0.000 0.888 96 V N 0.471 120.479 119.914 0.157 0.000 3.114 96 V HA 0.582 4.702 4.120 -0.000 0.000 0.308 96 V C -1.170 174.764 176.094 -0.266 0.000 1.168 96 V CA -1.192 61.135 62.300 0.045 0.000 1.015 96 V CB 2.057 33.887 31.823 0.011 0.000 1.050 96 V HN 0.290 nan 8.190 nan 0.000 0.433 97 F N 2.876 122.291 119.950 -0.892 0.000 2.404 97 F HA 0.694 5.221 4.527 -0.000 0.000 0.358 97 F C 0.184 175.792 175.800 -0.319 0.000 1.120 97 F CA -0.300 57.105 58.000 -0.992 0.000 1.144 97 F CB 0.423 38.691 39.000 -1.220 0.000 1.133 97 F HN 0.749 nan 8.300 nan 0.000 0.495 98 c N 5.728 123.965 118.600 -0.606 0.000 2.295 98 c HA 0.250 4.820 4.570 -0.000 0.000 0.331 98 c C -0.187 173.658 174.090 -0.409 0.000 1.280 98 c CA -0.868 55.275 56.329 -0.311 0.000 1.746 98 c CB 0.350 42.688 42.510 -0.287 0.000 2.328 98 c HN 0.659 nan 8.230 nan 0.000 0.521 99 D N 3.787 124.177 120.400 -0.017 0.000 2.347 99 D HA 0.223 4.863 4.640 -0.000 0.000 0.235 99 D C 0.430 176.791 176.300 0.102 0.000 1.149 99 D CA -0.236 53.827 54.000 0.104 0.000 0.850 99 D CB 0.803 41.757 40.800 0.255 0.000 1.061 99 D HN 0.370 nan 8.370 nan 0.000 0.487 100 M N 2.589 122.202 119.600 0.021 0.000 2.431 100 M HA 0.073 4.553 4.480 -0.000 0.000 0.237 100 M C 0.649 176.978 176.300 0.049 0.000 1.130 100 M CA 0.002 55.305 55.300 0.006 0.000 1.002 100 M CB -0.032 32.539 32.600 -0.048 0.000 1.524 100 M HN 0.370 nan 8.290 nan 0.000 0.482 101 D N 0.408 120.862 120.400 0.090 0.000 3.161 101 D HA 0.016 4.656 4.640 -0.000 0.000 0.287 101 D C 0.274 176.639 176.300 0.108 0.000 1.343 101 D CA 0.939 54.986 54.000 0.078 0.000 1.070 101 D CB 0.124 40.962 40.800 0.062 0.000 1.188 101 D HN 0.240 nan 8.370 nan 0.000 0.409 102 T N 0.160 114.779 114.554 0.109 0.000 2.866 102 T HA 0.073 4.423 4.350 -0.000 0.000 0.293 102 T C 0.446 175.259 174.700 0.187 0.000 1.005 102 T CA 0.737 62.877 62.100 0.066 0.000 1.162 102 T CB 0.547 69.376 68.868 -0.065 0.000 0.968 102 T HN 0.332 nan 8.240 nan 0.000 0.530 103 E N 2.148 122.428 120.200 0.134 0.000 2.513 103 E HA -0.205 4.145 4.350 -0.000 0.000 0.257 103 E C 1.086 177.828 176.600 0.236 0.000 1.098 103 E CA 1.784 58.303 56.400 0.199 0.000 0.752 103 E CB -1.493 28.382 29.700 0.292 0.000 1.324 103 E HN 1.677 nan 8.360 nan 0.000 0.403 104 G N -2.469 106.416 108.800 0.143 0.000 2.213 104 G HA2 0.021 3.981 3.960 -0.000 0.000 0.236 104 G HA3 0.021 3.981 3.960 -0.000 0.000 0.236 104 G C 1.213 176.144 174.900 0.051 0.000 0.991 104 G CA 0.525 45.666 45.100 0.069 0.000 0.629 104 G HN 1.689 nan 8.290 nan 0.000 0.517 105 G N -1.193 107.698 108.800 0.152 0.000 2.781 105 G HA2 0.489 4.449 3.960 -0.000 0.000 0.683 105 G HA3 0.489 4.449 3.960 -0.000 0.000 0.683 105 G C 1.396 176.245 174.900 -0.086 0.000 1.390 105 G CA 1.141 46.308 45.100 0.111 0.000 0.850 105 G HN 2.572 nan 8.290 nan 0.000 0.557 106 G N -2.035 106.714 108.800 -0.085 0.000 2.134 106 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.209 106 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.209 106 G C 0.222 174.991 174.900 -0.219 0.000 0.993 106 G CA 0.734 45.708 45.100 -0.210 0.000 0.669 106 G HN 1.534 nan 8.290 nan 0.000 0.519 107 W N -0.023 121.274 121.300 -0.006 0.000 2.351 107 W HA 0.684 5.344 4.660 -0.000 0.000 0.311 107 W C 0.632 177.193 176.519 0.069 0.000 1.168 107 W CA -0.960 56.418 57.345 0.054 0.000 1.200 107 W CB 1.036 30.531 29.460 0.058 0.000 1.221 107 W HN 0.162 nan 8.180 nan 0.000 0.519 108 L N 4.875 126.319 121.223 0.368 0.000 2.261 108 L HA 0.391 4.731 4.340 -0.000 0.000 0.289 108 L C -0.448 176.603 176.870 0.302 0.000 1.059 108 L CA -0.581 54.425 54.840 0.277 0.000 0.816 108 L CB 0.323 42.548 42.059 0.277 0.000 1.191 108 L HN 0.138 nan 8.230 nan 0.000 0.431 109 V N 6.504 126.574 119.914 0.259 0.000 2.408 109 V HA 0.038 4.158 4.120 -0.000 0.000 0.267 109 V C 0.584 176.820 176.094 0.236 0.000 1.047 109 V CA -0.080 62.326 62.300 0.178 0.000 0.937 109 V CB 0.636 32.580 31.823 0.201 0.000 0.999 109 V HN 0.783 nan 8.190 nan 0.000 0.472 110 F N 1.591 121.553 119.950 0.020 0.000 2.704 110 F HA 0.492 5.019 4.527 -0.000 0.000 0.304 110 F C 0.531 176.255 175.800 -0.126 0.000 1.094 110 F CA -0.092 57.886 58.000 -0.036 0.000 1.275 110 F CB 0.397 39.214 39.000 -0.305 0.000 1.073 110 F HN 0.430 nan 8.300 nan 0.000 0.586 111 Q N 1.851 121.304 119.800 -0.579 0.000 2.340 111 Q HA 0.488 4.828 4.340 -0.000 0.000 0.276 111 Q C -1.718 173.913 176.000 -0.615 0.000 1.048 111 Q CA -0.597 54.929 55.803 -0.463 0.000 0.832 111 Q CB 2.987 31.654 28.738 -0.119 0.000 1.373 111 Q HN 0.548 nan 8.270 nan 0.000 0.409 112 R N 2.410 122.523 120.500 -0.645 0.000 2.535 112 R HA 0.499 4.839 4.340 -0.000 0.000 0.274 112 R C -1.386 174.737 176.300 -0.295 0.000 1.090 112 R CA -0.534 55.255 56.100 -0.519 0.000 0.930 112 R CB 1.184 31.060 30.300 -0.707 0.000 1.223 112 R HN 0.487 nan 8.270 nan 0.000 0.441 113 R N 2.773 123.140 120.500 -0.221 0.000 2.670 113 R HA 0.370 4.710 4.340 -0.000 0.000 0.289 113 R C -0.174 176.093 176.300 -0.056 0.000 0.965 113 R CA -0.626 55.387 56.100 -0.145 0.000 0.899 113 R CB 1.921 32.152 30.300 -0.115 0.000 1.173 113 R HN 0.847 nan 8.270 nan 0.000 0.456 114 Q N 0.053 119.818 119.800 -0.057 0.000 2.288 114 Q HA 0.036 4.376 4.340 -0.000 0.000 0.213 114 Q C -0.358 175.586 176.000 -0.093 0.000 0.724 114 Q CA 0.373 56.155 55.803 -0.036 0.000 0.902 114 Q CB 1.077 29.783 28.738 -0.053 0.000 1.286 114 Q HN 0.621 nan 8.270 nan 0.000 0.458 115 D N -1.619 118.526 120.400 -0.426 0.000 2.475 115 D HA 0.129 4.769 4.640 -0.000 0.000 0.306 115 D C 1.001 176.803 176.300 -0.830 0.000 1.304 115 D CA 0.684 54.404 54.000 -0.466 0.000 0.862 115 D CB 0.164 40.874 40.800 -0.150 0.000 1.306 115 D HN 0.244 nan 8.370 nan 0.000 0.494 116 G N 0.876 108.952 108.800 -1.208 0.000 2.153 116 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.252 116 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.252 116 G C 1.164 175.975 174.900 -0.149 0.000 0.994 116 G CA 1.109 45.803 45.100 -0.676 0.000 0.698 116 G HN 0.888 nan 8.290 nan 0.000 0.521 117 S N -1.884 113.754 115.700 -0.104 0.000 2.428 117 S HA 0.356 4.826 4.470 -0.000 0.000 0.230 117 S C 0.944 175.600 174.600 0.093 0.000 1.014 117 S CA 1.039 59.246 58.200 0.012 0.000 0.957 117 S CB 0.472 63.680 63.200 0.013 0.000 0.784 117 S HN 0.909 nan 8.310 nan 0.000 0.499 118 V N 2.521 122.541 119.914 0.176 0.000 2.513 118 V HA 0.413 4.533 4.120 -0.000 0.000 0.299 118 V C -0.559 175.755 176.094 0.366 0.000 1.035 118 V CA -0.986 61.472 62.300 0.263 0.000 0.889 118 V CB 1.642 33.678 31.823 0.357 0.000 0.988 118 V HN 0.257 nan 8.190 nan 0.000 0.440 119 D N 2.399 122.935 120.400 0.227 0.000 2.317 119 D HA 0.219 4.859 4.640 -0.000 0.000 0.252 119 D C 0.079 176.496 176.300 0.195 0.000 1.174 119 D CA 0.053 54.194 54.000 0.235 0.000 0.866 119 D CB 0.915 41.786 40.800 0.117 0.000 1.127 119 D HN 0.364 nan 8.370 nan 0.000 0.467 120 F N 2.714 122.787 119.950 0.206 0.000 2.727 120 F HA 0.204 4.731 4.527 -0.000 0.000 0.302 120 F C 0.803 176.759 175.800 0.261 0.000 1.097 120 F CA -0.506 57.660 58.000 0.276 0.000 1.330 120 F CB -0.010 39.229 39.000 0.397 0.000 1.084 120 F HN 0.311 nan 8.300 nan 0.000 0.578 121 F N 3.707 123.741 119.950 0.139 0.000 2.652 121 F HA 0.317 4.844 4.527 -0.000 0.000 0.352 121 F C 0.450 176.321 175.800 0.118 0.000 1.259 121 F CA -0.551 57.459 58.000 0.016 0.000 1.249 121 F CB -0.692 38.094 39.000 -0.357 0.000 1.628 121 F HN -0.221 nan 8.300 nan 0.000 0.654 122 R N 1.191 121.668 120.500 -0.038 0.000 2.919 122 R HA 0.493 4.833 4.340 -0.000 0.000 0.260 122 R C 0.043 176.218 176.300 -0.209 0.000 1.067 122 R CA -0.678 55.312 56.100 -0.183 0.000 1.003 122 R CB 1.287 31.160 30.300 -0.712 0.000 1.192 122 R HN 0.439 nan 8.270 nan 0.000 0.488 123 S N -0.383 115.134 115.700 -0.305 0.000 2.655 123 S HA 0.098 4.568 4.470 -0.000 0.000 0.265 123 S C 1.121 175.696 174.600 -0.041 0.000 1.240 123 S CA -0.875 57.047 58.200 -0.464 0.000 0.986 123 S CB 0.856 63.904 63.200 -0.252 0.000 0.985 123 S HN 0.784 nan 8.310 nan 0.000 0.562 124 W N 1.557 122.764 121.300 -0.156 0.000 2.318 124 W HA -0.259 4.401 4.660 -0.000 0.000 0.313 124 W C 2.287 178.880 176.519 0.123 0.000 1.221 124 W CA 2.732 60.113 57.345 0.060 0.000 1.266 124 W CB -0.948 28.543 29.460 0.052 0.000 1.150 124 W HN 0.934 nan 8.180 nan 0.000 0.496 125 S N -0.134 115.675 115.700 0.182 0.000 2.383 125 S HA -0.164 4.305 4.470 -0.000 0.000 0.227 125 S C 1.915 176.525 174.600 0.016 0.000 1.026 125 S CA 1.500 59.763 58.200 0.104 0.000 0.981 125 S CB -0.747 62.530 63.200 0.128 0.000 0.818 125 S HN 0.153 nan 8.310 nan 0.000 0.472 126 S N 0.869 116.560 115.700 -0.016 0.000 2.356 126 S HA 0.003 4.473 4.470 -0.000 0.000 0.223 126 S C 1.597 176.208 174.600 0.017 0.000 1.032 126 S CA 1.305 59.472 58.200 -0.055 0.000 1.005 126 S CB -0.621 62.415 63.200 -0.273 0.000 0.867 126 S HN 0.631 nan 8.310 nan 0.000 0.449 127 Y N 1.571 121.869 120.300 -0.003 0.000 2.293 127 Y HA -0.032 4.518 4.550 -0.000 0.000 0.291 127 Y C 2.561 178.356 175.900 -0.176 0.000 1.137 127 Y CA 1.210 59.272 58.100 -0.062 0.000 1.202 127 Y CB -0.190 38.124 38.460 -0.243 0.000 0.990 127 Y HN 0.126 nan 8.280 nan 0.000 0.537 128 R N 0.077 120.463 120.500 -0.189 0.000 2.075 128 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 128 R C 2.128 178.357 176.300 -0.118 0.000 1.126 128 R CA 1.409 57.349 56.100 -0.266 0.000 0.963 128 R CB -0.341 29.868 30.300 -0.151 0.000 0.858 128 R HN 0.252 nan 8.270 nan 0.000 0.435 129 A N -0.052 122.753 122.820 -0.025 0.000 2.081 129 A HA 0.315 4.635 4.320 -0.000 0.000 0.214 129 A C 0.731 178.319 177.584 0.007 0.000 1.158 129 A CA 0.743 52.780 52.037 -0.000 0.000 0.724 129 A CB -0.031 18.983 19.000 0.023 0.000 0.826 129 A HN 0.639 nan 8.150 nan 0.000 0.463 130 G N -1.424 107.414 108.800 0.063 0.000 2.690 130 G HA2 0.318 4.278 3.960 -0.000 0.000 0.686 130 G HA3 0.318 4.278 3.960 -0.000 0.000 0.686 130 G C -0.547 174.403 174.900 0.084 0.000 1.277 130 G CA -0.341 44.780 45.100 0.035 0.000 0.799 130 G HN 1.798 nan 8.290 nan 0.000 0.613 131 F N -1.312 118.620 119.950 -0.029 0.000 2.773 131 F HA 0.925 5.452 4.527 -0.000 0.000 0.314 131 F C 0.582 176.355 175.800 -0.044 0.000 1.160 131 F CA 0.023 57.965 58.000 -0.097 0.000 0.920 131 F CB 1.061 39.928 39.000 -0.220 0.000 1.323 131 F HN 2.502 nan 8.300 nan 0.000 0.457 132 G N 1.394 110.321 108.800 0.211 0.000 2.352 132 G HA2 0.204 4.164 3.960 -0.000 0.000 0.324 132 G HA3 0.204 4.164 3.960 -0.000 0.000 0.324 132 G C -2.376 172.588 174.900 0.107 0.000 1.249 132 G CA -0.887 44.321 45.100 0.180 0.000 1.053 132 G HN 0.973 nan 8.290 nan 0.000 0.492 133 N N 0.171 118.959 118.700 0.147 0.000 2.296 133 N HA 0.400 5.140 4.740 -0.000 0.000 0.294 133 N C 1.074 176.614 175.510 0.049 0.000 1.033 133 N CA -0.544 52.536 53.050 0.049 0.000 0.839 133 N CB 1.996 40.523 38.487 0.068 0.000 1.395 133 N HN 0.693 nan 8.380 nan 0.000 0.479 134 Q N 0.711 120.364 119.800 -0.245 0.000 2.152 134 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 134 Q C 1.061 177.128 176.000 0.112 0.000 0.985 134 Q CA 1.404 56.913 55.803 -0.490 0.000 0.863 134 Q CB 0.195 28.191 28.738 -1.238 0.000 0.904 134 Q HN 0.653 nan 8.270 nan 0.000 0.422 135 E N -0.100 120.138 120.200 0.063 0.000 2.347 135 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 135 E C 0.994 177.695 176.600 0.168 0.000 1.008 135 E CA 0.995 57.478 56.400 0.138 0.000 0.852 135 E CB 0.364 30.101 29.700 0.061 0.000 0.783 135 E HN 0.330 nan 8.360 nan 0.000 0.505 136 S N -1.166 114.653 115.700 0.200 0.000 3.896 136 S HA 0.216 4.686 4.470 -0.000 0.000 0.190 136 S C -0.203 174.532 174.600 0.226 0.000 1.171 136 S CA -0.851 57.445 58.200 0.160 0.000 1.368 136 S CB 0.350 63.609 63.200 0.098 0.000 1.688 136 S HN 0.034 nan 8.310 nan 0.000 0.791 137 E N 1.104 121.433 120.200 0.215 0.000 2.231 137 E HA 0.655 5.005 4.350 -0.000 0.000 0.277 137 E C -1.235 175.592 176.600 0.379 0.000 0.999 137 E CA -0.610 55.924 56.400 0.223 0.000 0.827 137 E CB 1.349 31.223 29.700 0.291 0.000 1.101 137 E HN 0.527 nan 8.360 nan 0.000 0.393 138 F N -0.807 119.319 119.950 0.293 0.000 2.741 138 F HA 0.513 5.040 4.527 -0.000 0.000 0.311 138 F C -1.898 173.949 175.800 0.078 0.000 1.149 138 F CA -1.291 56.748 58.000 0.064 0.000 0.930 138 F CB 1.191 40.225 39.000 0.057 0.000 1.312 138 F HN 0.504 nan 8.300 nan 0.000 0.450 139 W N 4.749 125.832 121.300 -0.361 0.000 2.619 139 W HA 0.419 5.079 4.660 -0.000 0.000 0.327 139 W C -0.389 176.074 176.519 -0.094 0.000 1.027 139 W CA -0.956 56.228 57.345 -0.269 0.000 1.233 139 W CB 2.201 31.202 29.460 -0.765 0.000 1.370 139 W HN 0.856 nan 8.180 nan 0.000 0.453 140 L N 5.341 126.386 121.223 -0.297 0.000 2.131 140 L HA 0.195 4.535 4.340 -0.000 0.000 0.210 140 L C 0.830 177.530 176.870 -0.283 0.000 1.092 140 L CA 2.508 57.233 54.840 -0.191 0.000 0.759 140 L CB -0.663 41.314 42.059 -0.137 0.000 0.903 140 L HN 0.688 nan 8.230 nan 0.000 0.435 141 G N -1.561 106.939 108.800 -0.500 0.000 3.014 141 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.683 141 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.683 141 G C -0.001 174.737 174.900 -0.270 0.000 1.271 141 G CA -0.141 44.856 45.100 -0.172 0.000 0.843 141 G HN 0.082 nan 8.290 nan 0.000 0.612 142 N N 0.385 118.928 118.700 -0.262 0.000 2.166 142 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 142 N C 1.987 177.067 175.510 -0.718 0.000 1.019 142 N CA 1.549 54.182 53.050 -0.695 0.000 0.856 142 N CB -0.057 37.543 38.487 -1.479 0.000 0.993 142 N HN 0.768 nan 8.380 nan 0.000 0.426 143 E N 1.258 121.159 120.200 -0.498 0.000 2.077 143 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 143 E C 1.424 177.994 176.600 -0.049 0.000 0.989 143 E CA 1.103 57.446 56.400 -0.095 0.000 0.800 143 E CB -0.195 29.532 29.700 0.045 0.000 0.746 143 E HN 0.231 nan 8.360 nan 0.000 0.452 144 N N 0.142 118.765 118.700 -0.129 0.000 2.069 144 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 144 N C 1.926 177.313 175.510 -0.205 0.000 1.031 144 N CA 1.295 54.260 53.050 -0.141 0.000 0.852 144 N CB -0.367 38.026 38.487 -0.157 0.000 1.018 144 N HN 0.245 nan 8.380 nan 0.000 0.423 145 L N 0.345 121.402 121.223 -0.276 0.000 2.046 145 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 145 L C 2.527 179.265 176.870 -0.221 0.000 1.077 145 L CA 1.149 55.789 54.840 -0.333 0.000 0.747 145 L CB -0.632 41.200 42.059 -0.378 0.000 0.896 145 L HN 0.395 nan 8.230 nan 0.000 0.432 146 H N 0.358 119.322 119.070 -0.177 0.000 2.319 146 H HA -0.199 4.357 4.556 -0.000 0.000 0.299 146 H C 2.144 177.423 175.328 -0.082 0.000 1.092 146 H CA 2.005 58.010 56.048 -0.071 0.000 1.302 146 H CB 0.194 30.019 29.762 0.105 0.000 1.373 146 H HN 0.449 nan 8.280 nan 0.000 0.497 147 Q N 0.177 119.864 119.800 -0.187 0.000 2.084 147 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 147 Q C 2.830 178.704 176.000 -0.209 0.000 0.978 147 Q CA 1.314 56.992 55.803 -0.207 0.000 0.844 147 Q CB 0.122 28.823 28.738 -0.061 0.000 0.898 147 Q HN 0.459 nan 8.270 nan 0.000 0.426 148 L N 0.115 121.186 121.223 -0.253 0.000 2.056 148 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 148 L C 2.420 179.075 176.870 -0.358 0.000 1.078 148 L CA 1.552 56.202 54.840 -0.316 0.000 0.749 148 L CB -0.400 41.308 42.059 -0.586 0.000 0.901 148 L HN 0.357 nan 8.230 nan 0.000 0.433 149 T N -3.631 110.656 114.554 -0.444 0.000 3.107 149 T HA 0.109 4.459 4.350 -0.000 0.000 0.249 149 T C 1.655 176.286 174.700 -0.115 0.000 1.096 149 T CA -0.105 61.777 62.100 -0.364 0.000 1.012 149 T CB -0.046 68.589 68.868 -0.388 0.000 0.977 149 T HN 0.107 nan 8.240 nan 0.000 0.527 150 L N 0.879 121.997 121.223 -0.174 0.000 1.989 150 L HA 0.050 4.390 4.340 -0.000 0.000 0.211 150 L C 1.968 178.833 176.870 -0.007 0.000 1.071 150 L CA 2.005 56.757 54.840 -0.147 0.000 0.749 150 L CB -0.595 41.338 42.059 -0.211 0.000 0.890 150 L HN 0.639 nan 8.230 nan 0.000 0.431 151 Q N -0.679 119.163 119.800 0.070 0.000 2.351 151 Q HA 0.559 4.899 4.340 -0.000 0.000 0.273 151 Q C 0.151 176.272 176.000 0.200 0.000 1.077 151 Q CA -0.303 55.560 55.803 0.099 0.000 0.843 151 Q CB 1.359 30.133 28.738 0.059 0.000 1.367 151 Q HN 0.502 nan 8.270 nan 0.000 0.449 152 G N 0.901 109.751 108.800 0.083 0.000 2.758 152 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.686 152 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.686 152 G C -0.524 174.385 174.900 0.015 0.000 1.389 152 G CA -0.217 44.863 45.100 -0.032 0.000 0.845 152 G HN 1.486 nan 8.290 nan 0.000 0.572 153 N N 0.265 118.887 118.700 -0.130 0.000 2.546 153 N HA 0.470 5.210 4.740 -0.000 0.000 0.238 153 N C -1.000 174.466 175.510 -0.074 0.000 0.984 153 N CA -0.723 52.312 53.050 -0.025 0.000 0.935 153 N CB 0.281 38.746 38.487 -0.035 0.000 1.122 153 N HN 0.500 nan 8.380 nan 0.000 0.510 154 W N 3.251 124.566 121.300 0.025 0.000 2.314 154 W HA 0.327 4.987 4.660 -0.000 0.000 0.310 154 W C 0.489 177.061 176.519 0.089 0.000 1.075 154 W CA -0.883 56.487 57.345 0.042 0.000 1.253 154 W CB 0.565 30.067 29.460 0.070 0.000 1.238 154 W HN 0.367 nan 8.180 nan 0.000 0.440 155 E N 2.189 122.537 120.200 0.247 0.000 2.343 155 E HA 0.442 4.792 4.350 -0.000 0.000 0.269 155 E C -1.088 175.690 176.600 0.297 0.000 1.047 155 E CA -0.956 55.562 56.400 0.198 0.000 0.874 155 E CB 1.558 31.356 29.700 0.163 0.000 1.033 155 E HN 0.369 nan 8.360 nan 0.000 0.409 156 L N 2.550 123.888 121.223 0.190 0.000 2.282 156 L HA 0.366 4.706 4.340 -0.000 0.000 0.288 156 L C -0.557 176.418 176.870 0.175 0.000 1.033 156 L CA -0.400 54.581 54.840 0.235 0.000 0.807 156 L CB 1.189 43.397 42.059 0.249 0.000 1.209 156 L HN 0.664 nan 8.230 nan 0.000 0.423 157 R N 4.290 124.901 120.500 0.184 0.000 2.445 157 R HA 0.726 5.066 4.340 -0.000 0.000 0.308 157 R C -1.811 174.429 176.300 -0.100 0.000 0.961 157 R CA -0.655 55.445 56.100 0.001 0.000 0.862 157 R CB 1.594 31.629 30.300 -0.443 0.000 1.144 157 R HN 0.554 nan 8.270 nan 0.000 0.447 158 V N 4.272 124.139 119.914 -0.078 0.000 2.417 158 V HA 0.324 4.444 4.120 -0.000 0.000 0.291 158 V C -0.406 175.493 176.094 -0.325 0.000 1.024 158 V CA -0.608 61.567 62.300 -0.208 0.000 0.861 158 V CB 1.650 33.336 31.823 -0.228 0.000 0.985 158 V HN 0.829 nan 8.190 nan 0.000 0.436 159 E N 5.120 125.110 120.200 -0.351 0.000 2.183 159 E HA 0.704 5.054 4.350 -0.000 0.000 0.271 159 E C -1.373 174.989 176.600 -0.396 0.000 0.919 159 E CA -0.628 55.565 56.400 -0.345 0.000 0.781 159 E CB 2.484 32.010 29.700 -0.290 0.000 1.140 159 E HN 0.480 nan 8.360 nan 0.000 0.402 160 L N 1.969 122.941 121.223 -0.419 0.000 2.401 160 L HA 0.516 4.856 4.340 -0.000 0.000 0.266 160 L C -0.487 176.236 176.870 -0.245 0.000 0.991 160 L CA -0.667 53.865 54.840 -0.513 0.000 0.818 160 L CB 2.216 43.681 42.059 -0.989 0.000 1.321 160 L HN 0.531 nan 8.230 nan 0.000 0.413 161 E N 1.841 121.974 120.200 -0.112 0.000 2.263 161 E HA 0.257 4.607 4.350 -0.000 0.000 0.268 161 E C -1.574 175.031 176.600 0.009 0.000 0.884 161 E CA -0.682 55.703 56.400 -0.027 0.000 0.766 161 E CB 1.945 31.602 29.700 -0.071 0.000 1.196 161 E HN 0.681 nan 8.360 nan 0.000 0.416 162 D N 2.143 122.543 120.400 -0.001 0.000 2.478 162 D HA 0.050 4.690 4.640 -0.000 0.000 0.269 162 D C 0.583 176.730 176.300 -0.256 0.000 1.232 162 D CA -0.315 53.559 54.000 -0.210 0.000 1.059 162 D CB 0.228 40.960 40.800 -0.113 0.000 1.104 162 D HN 0.393 nan 8.370 nan 0.000 0.566 163 F N -1.134 118.808 119.950 -0.014 0.000 2.699 163 F HA 0.096 4.623 4.527 -0.000 0.000 0.298 163 F C 1.492 177.291 175.800 -0.001 0.000 1.154 163 F CA 0.204 58.200 58.000 -0.007 0.000 1.457 163 F CB -0.589 38.394 39.000 -0.028 0.000 1.106 163 F HN 0.172 nan 8.300 nan 0.000 0.585 164 N N -0.405 118.366 118.700 0.119 0.000 2.373 164 N HA 0.143 4.883 4.740 -0.000 0.000 0.181 164 N C 1.742 177.280 175.510 0.046 0.000 1.082 164 N CA 0.956 54.051 53.050 0.076 0.000 0.885 164 N CB 0.277 38.796 38.487 0.053 0.000 0.977 164 N HN 0.227 nan 8.380 nan 0.000 0.462 165 G N -1.635 107.181 108.800 0.028 0.000 2.157 165 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.239 165 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.239 165 G C 0.237 175.138 174.900 0.003 0.000 0.982 165 G CA 0.245 45.351 45.100 0.012 0.000 0.650 165 G HN 0.723 nan 8.290 nan 0.000 0.527 166 N N -0.017 118.688 118.700 0.009 0.000 2.475 166 N HA 0.622 5.362 4.740 -0.000 0.000 0.267 166 N C 0.242 175.754 175.510 0.003 0.000 1.169 166 N CA 0.885 53.941 53.050 0.010 0.000 0.947 166 N CB 0.417 38.919 38.487 0.024 0.000 1.061 166 N HN 0.811 nan 8.380 nan 0.000 0.466 167 R N 1.056 121.547 120.500 -0.015 0.000 2.343 167 R HA 0.523 4.863 4.340 -0.000 0.000 0.320 167 R C -0.170 176.098 176.300 -0.053 0.000 0.956 167 R CA -0.264 55.808 56.100 -0.046 0.000 0.836 167 R CB 0.895 31.157 30.300 -0.063 0.000 1.151 167 R HN 0.795 nan 8.270 nan 0.000 0.450 168 T N -0.698 113.805 114.554 -0.085 0.000 2.930 168 T HA 0.855 5.205 4.350 -0.000 0.000 0.290 168 T C -0.406 174.185 174.700 -0.181 0.000 1.052 168 T CA -0.556 61.489 62.100 -0.091 0.000 1.017 168 T CB 1.585 70.429 68.868 -0.039 0.000 1.137 168 T HN 0.372 nan 8.240 nan 0.000 0.511 169 F N -1.343 118.521 119.950 -0.143 0.000 2.664 169 F HA 0.960 5.487 4.527 -0.000 0.000 0.317 169 F C -0.795 174.964 175.800 -0.068 0.000 1.108 169 F CA -1.605 56.292 58.000 -0.171 0.000 0.957 169 F CB 0.952 39.866 39.000 -0.143 0.000 1.365 169 F HN 1.321 nan 8.300 nan 0.000 0.475 170 A N 0.940 123.737 122.820 -0.039 0.000 2.455 170 A HA 0.697 5.017 4.320 -0.000 0.000 0.300 170 A C -1.619 176.040 177.584 0.124 0.000 1.040 170 A CA -0.488 51.659 52.037 0.183 0.000 0.697 170 A CB 1.322 20.574 19.000 0.419 0.000 1.265 170 A HN 2.060 nan 8.150 nan 0.000 0.407 171 H N 0.626 119.582 119.070 -0.191 0.000 2.689 171 H HA 0.682 5.238 4.556 -0.000 0.000 0.346 171 H C -2.014 173.129 175.328 -0.308 0.000 1.037 171 H CA -0.292 55.670 56.048 -0.143 0.000 1.234 171 H CB 0.920 30.607 29.762 -0.124 0.000 1.572 171 H HN 0.587 nan 8.280 nan 0.000 0.524 172 Y N 2.751 122.927 120.300 -0.207 0.000 2.446 172 Y HA 0.435 4.985 4.550 -0.000 0.000 0.345 172 Y C 1.129 176.954 175.900 -0.125 0.000 0.984 172 Y CA -0.334 57.758 58.100 -0.015 0.000 1.058 172 Y CB 2.150 40.705 38.460 0.158 0.000 1.220 172 Y HN 0.821 nan 8.280 nan 0.000 0.455 173 A N 1.483 124.388 122.820 0.142 0.000 1.902 173 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 173 A C 0.935 178.596 177.584 0.129 0.000 1.181 173 A CA 2.081 54.184 52.037 0.111 0.000 0.623 173 A CB -0.615 18.456 19.000 0.118 0.000 0.818 173 A HN 0.736 nan 8.150 nan 0.000 0.443 174 T N -5.353 109.305 114.554 0.173 0.000 2.864 174 T HA 0.598 4.948 4.350 -0.000 0.000 0.299 174 T C -1.046 173.803 174.700 0.248 0.000 1.166 174 T CA -0.600 61.616 62.100 0.194 0.000 1.007 174 T CB 1.653 70.601 68.868 0.133 0.000 1.219 174 T HN 0.643 nan 8.240 nan 0.000 0.506 175 F N 0.762 120.751 119.950 0.065 0.000 2.588 175 F HA 0.777 5.304 4.527 -0.000 0.000 0.314 175 F C -0.817 174.936 175.800 -0.078 0.000 1.134 175 F CA -0.701 57.279 58.000 -0.033 0.000 0.961 175 F CB 1.702 40.691 39.000 -0.017 0.000 1.239 175 F HN 0.988 nan 8.300 nan 0.000 0.448 176 R N 6.687 126.789 120.500 -0.663 0.000 2.604 176 R HA 0.648 4.988 4.340 -0.000 0.000 0.270 176 R C -2.289 173.621 176.300 -0.649 0.000 1.052 176 R CA -0.711 55.093 56.100 -0.492 0.000 0.902 176 R CB 1.839 32.019 30.300 -0.199 0.000 1.233 176 R HN 0.824 nan 8.270 nan 0.000 0.455 177 L N 4.616 125.602 121.223 -0.395 0.000 2.329 177 L HA 0.436 4.776 4.340 -0.000 0.000 0.279 177 L C -0.235 176.701 176.870 0.109 0.000 1.014 177 L CA -1.166 53.576 54.840 -0.164 0.000 0.814 177 L CB 1.531 43.583 42.059 -0.012 0.000 1.257 177 L HN 0.498 nan 8.230 nan 0.000 0.424 178 L N 1.489 122.759 121.223 0.078 0.000 2.468 178 L HA 0.340 4.680 4.340 -0.000 0.000 0.253 178 L C 1.116 177.940 176.870 -0.078 0.000 1.237 178 L CA 0.584 55.469 54.840 0.075 0.000 0.823 178 L CB 0.251 42.298 42.059 -0.021 0.000 1.124 178 L HN 0.647 nan 8.230 nan 0.000 0.504 179 G N -0.958 107.568 108.800 -0.455 0.000 2.588 179 G HA2 0.141 4.101 3.960 -0.000 0.000 0.278 179 G HA3 0.141 4.101 3.960 -0.000 0.000 0.278 179 G C 0.593 175.032 174.900 -0.768 0.000 1.307 179 G CA -0.198 44.354 45.100 -0.912 0.000 1.016 179 G HN 0.743 nan 8.290 nan 0.000 0.503 180 E N -1.357 118.348 120.200 -0.825 0.000 2.150 180 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 180 E C 2.411 178.724 176.600 -0.480 0.000 0.985 180 E CA 0.780 56.657 56.400 -0.872 0.000 0.814 180 E CB -0.017 29.448 29.700 -0.392 0.000 0.752 180 E HN 0.217 nan 8.360 nan 0.000 0.466 181 V N 1.395 121.071 119.914 -0.396 0.000 2.490 181 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 181 V C 0.886 176.612 176.094 -0.613 0.000 1.061 181 V CA 2.120 64.188 62.300 -0.387 0.000 1.064 181 V CB -0.151 31.520 31.823 -0.254 0.000 0.670 181 V HN 0.261 nan 8.190 nan 0.000 0.461 182 D N -0.982 119.107 120.400 -0.518 0.000 2.336 182 D HA 0.106 4.746 4.640 -0.000 0.000 0.228 182 D C 0.329 176.410 176.300 -0.366 0.000 1.120 182 D CA 0.075 53.803 54.000 -0.454 0.000 0.839 182 D CB -0.183 40.485 40.800 -0.219 0.000 0.932 182 D HN 0.621 nan 8.370 nan 0.000 0.509 183 H N -0.398 118.565 119.070 -0.178 0.000 2.862 183 H HA -0.229 4.327 4.556 -0.000 0.000 0.290 183 H C -0.230 175.271 175.328 0.288 0.000 1.211 183 H CA 0.640 56.707 56.048 0.032 0.000 1.140 183 H CB -2.686 26.931 29.762 -0.243 0.000 1.341 183 H HN 0.298 nan 8.280 nan 0.000 0.392 184 Y N -2.084 118.353 120.300 0.229 0.000 3.589 184 Y HA -0.292 4.258 4.550 -0.000 0.000 0.218 184 Y C 1.353 177.436 175.900 0.305 0.000 1.234 184 Y CA 1.258 59.457 58.100 0.164 0.000 1.576 184 Y CB -1.993 36.493 38.460 0.042 0.000 1.487 184 Y HN 0.637 nan 8.280 nan 0.000 0.616 185 Q N 0.763 120.740 119.800 0.296 0.000 2.304 185 Q HA 0.206 4.546 4.340 -0.000 0.000 0.301 185 Q C 0.063 176.063 176.000 -0.001 0.000 1.063 185 Q CA -0.385 55.553 55.803 0.224 0.000 0.947 185 Q CB 0.493 29.290 28.738 0.098 0.000 1.201 185 Q HN 0.436 nan 8.270 nan 0.000 0.389 186 L N 3.923 124.980 121.223 -0.277 0.000 2.367 186 L HA 0.410 4.750 4.340 -0.000 0.000 0.275 186 L C -0.984 175.624 176.870 -0.437 0.000 1.129 186 L CA 0.497 54.907 54.840 -0.717 0.000 0.839 186 L CB 0.925 42.191 42.059 -1.322 0.000 1.133 186 L HN 0.647 nan 8.230 nan 0.000 0.453 187 A N 6.338 128.886 122.820 -0.452 0.000 2.328 187 A HA 0.588 4.908 4.320 -0.000 0.000 0.318 187 A C -1.118 176.285 177.584 -0.302 0.000 1.347 187 A CA -0.483 51.380 52.037 -0.288 0.000 0.842 187 A CB 0.307 19.190 19.000 -0.194 0.000 1.148 187 A HN 0.671 nan 8.150 nan 0.000 0.499 188 L N 2.912 124.001 121.223 -0.223 0.000 2.307 188 L HA 0.746 5.086 4.340 -0.000 0.000 0.284 188 L C 0.809 177.680 176.870 0.002 0.000 1.023 188 L CA 0.189 54.947 54.840 -0.137 0.000 0.810 188 L CB 1.582 43.518 42.059 -0.204 0.000 1.231 188 L HN 0.668 nan 8.230 nan 0.000 0.423 189 G N 3.131 111.986 108.800 0.092 0.000 2.653 189 G HA2 0.207 4.167 3.960 -0.000 0.000 0.265 189 G HA3 0.207 4.167 3.960 -0.000 0.000 0.265 189 G C -0.448 174.606 174.900 0.257 0.000 1.237 189 G CA -0.712 44.477 45.100 0.150 0.000 0.946 189 G HN 0.528 nan 8.290 nan 0.000 0.522 190 K N -0.551 119.984 120.400 0.226 0.000 2.319 190 K HA 0.098 4.418 4.320 -0.000 0.000 0.265 190 K C -0.327 176.473 176.600 0.333 0.000 1.000 190 K CA -0.439 56.011 56.287 0.271 0.000 0.943 190 K CB 0.946 33.552 32.500 0.177 0.000 0.950 190 K HN 0.308 nan 8.250 nan 0.000 0.485 191 F N 2.103 122.159 119.950 0.176 0.000 2.543 191 F HA -0.091 4.436 4.527 -0.000 0.000 0.375 191 F C 1.468 177.256 175.800 -0.019 0.000 1.075 191 F CA 0.336 58.296 58.000 -0.067 0.000 1.225 191 F CB 0.511 39.490 39.000 -0.036 0.000 1.099 191 F HN 0.614 nan 8.300 nan 0.000 0.561 192 S N 3.506 118.848 115.700 -0.597 0.000 2.357 192 S HA 0.311 4.781 4.470 -0.000 0.000 0.209 192 S C -0.044 174.157 174.600 -0.664 0.000 1.023 192 S CA 0.044 58.005 58.200 -0.399 0.000 0.933 192 S CB -0.011 63.133 63.200 -0.095 0.000 0.897 192 S HN 0.637 nan 8.310 nan 0.000 0.529 193 E N -0.162 119.532 120.200 -0.843 0.000 2.433 193 E HA 0.639 4.989 4.350 -0.000 0.000 0.278 193 E C -0.997 175.278 176.600 -0.542 0.000 0.976 193 E CA -0.652 55.375 56.400 -0.620 0.000 0.793 193 E CB 1.777 31.327 29.700 -0.249 0.000 1.311 193 E HN 0.650 nan 8.360 nan 0.000 0.460 194 G N -0.052 108.719 108.800 -0.049 0.000 1.959 194 G HA2 0.146 4.106 3.960 -0.000 0.000 0.289 194 G HA3 0.146 4.106 3.960 -0.000 0.000 0.289 194 G C 0.380 175.426 174.900 0.244 0.000 1.705 194 G CA 0.020 45.225 45.100 0.174 0.000 0.913 194 G HN 0.412 nan 8.290 nan 0.000 0.686 195 T N -0.851 113.773 114.554 0.116 0.000 2.929 195 T HA 0.046 4.396 4.350 -0.000 0.000 0.271 195 T C 2.319 177.102 174.700 0.139 0.000 1.085 195 T CA 2.124 64.288 62.100 0.107 0.000 1.125 195 T CB 0.132 69.030 68.868 0.049 0.000 0.874 195 T HN 1.369 nan 8.240 nan 0.000 0.494 196 A N 1.169 124.071 122.820 0.138 0.000 2.169 196 A HA 0.575 4.895 4.320 -0.000 0.000 0.212 196 A C 1.523 179.350 177.584 0.405 0.000 1.153 196 A CA 0.534 52.673 52.037 0.169 0.000 0.756 196 A CB -1.055 17.841 19.000 -0.173 0.000 0.813 196 A HN 1.428 nan 8.150 nan 0.000 0.471 197 G N -0.538 108.488 108.800 0.377 0.000 2.829 197 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.628 197 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.628 197 G C -0.768 174.211 174.900 0.132 0.000 1.412 197 G CA -0.063 45.168 45.100 0.218 0.000 0.864 197 G HN 0.517 nan 8.290 nan 0.000 0.544 198 D N -0.423 119.706 120.400 -0.450 0.000 2.313 198 D HA 0.611 5.251 4.640 -0.000 0.000 0.239 198 D C 0.840 177.028 176.300 -0.186 0.000 1.142 198 D CA 0.241 53.994 54.000 -0.412 0.000 0.847 198 D CB 0.795 41.094 40.800 -0.835 0.000 1.082 198 D HN 0.357 nan 8.370 nan 0.000 0.480 199 S N 3.088 118.594 115.700 -0.323 0.000 2.846 199 S HA 0.116 4.586 4.470 -0.000 0.000 0.249 199 S C 0.748 175.116 174.600 -0.386 0.000 1.028 199 S CA -0.389 57.405 58.200 -0.677 0.000 1.043 199 S CB 0.402 62.670 63.200 -1.553 0.000 0.990 199 S HN 0.453 nan 8.310 nan 0.000 0.564 200 L N 0.446 121.642 121.223 -0.045 0.000 2.749 200 L HA 0.441 4.781 4.340 -0.000 0.000 0.242 200 L C 1.767 178.678 176.870 0.067 0.000 1.103 200 L CA 0.811 55.714 54.840 0.106 0.000 0.906 200 L CB -0.142 41.921 42.059 0.006 0.000 1.228 200 L HN 0.088 nan 8.230 nan 0.000 0.517 201 S N 0.029 115.777 115.700 0.079 0.000 2.382 201 S HA -0.165 4.305 4.470 -0.000 0.000 0.228 201 S C 1.807 176.410 174.600 0.006 0.000 1.027 201 S CA 1.658 59.897 58.200 0.064 0.000 0.991 201 S CB -0.434 62.841 63.200 0.125 0.000 0.823 201 S HN 0.455 nan 8.310 nan 0.000 0.469 202 L N 1.579 122.779 121.223 -0.038 0.000 2.129 202 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 202 L C 1.607 178.365 176.870 -0.186 0.000 1.087 202 L CA 1.995 56.749 54.840 -0.143 0.000 0.757 202 L CB -0.673 41.236 42.059 -0.250 0.000 0.896 202 L HN 0.327 nan 8.230 nan 0.000 0.434 203 H N -1.738 117.363 119.070 0.051 0.000 2.548 203 H HA 0.207 4.763 4.556 -0.000 0.000 0.268 203 H C 1.089 176.372 175.328 -0.075 0.000 0.975 203 H CA 0.454 56.538 56.048 0.060 0.000 1.195 203 H CB 0.047 29.891 29.762 0.136 0.000 1.397 203 H HN 0.309 nan 8.280 nan 0.000 0.572 204 S N -0.207 115.470 115.700 -0.037 0.000 2.549 204 S HA 0.281 4.751 4.470 -0.000 0.000 0.286 204 S C 1.425 175.986 174.600 -0.066 0.000 1.314 204 S CA 0.668 58.795 58.200 -0.121 0.000 1.062 204 S CB 0.038 63.180 63.200 -0.095 0.000 0.865 204 S HN 0.782 nan 8.310 nan 0.000 0.498 205 G N 4.246 112.993 108.800 -0.088 0.000 2.176 205 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.253 205 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.253 205 G C 0.027 174.946 174.900 0.033 0.000 0.979 205 G CA 0.106 45.190 45.100 -0.027 0.000 0.641 205 G HN 0.759 nan 8.290 nan 0.000 0.530 206 R N 1.131 121.673 120.500 0.071 0.000 2.604 206 R HA 0.538 4.878 4.340 -0.000 0.000 0.287 206 R C -2.396 174.093 176.300 0.315 0.000 0.970 206 R CA -1.872 54.340 56.100 0.187 0.000 0.946 206 R CB 1.930 32.377 30.300 0.244 0.000 1.127 206 R HN 0.136 nan 8.270 nan 0.000 0.473 207 P HA -0.002 nan 4.420 nan 0.000 0.274 207 P C -0.816 176.803 177.300 0.531 0.000 1.237 207 P CA -0.232 63.122 63.100 0.424 0.000 0.793 207 P CB 0.565 32.428 31.700 0.272 0.000 0.977 208 F N 1.461 121.646 119.950 0.391 0.000 2.429 208 F HA 0.342 4.869 4.527 -0.000 0.000 0.348 208 F C 0.749 176.758 175.800 0.349 0.000 1.109 208 F CA 0.804 58.837 58.000 0.055 0.000 1.232 208 F CB 0.713 39.664 39.000 -0.082 0.000 1.157 208 F HN 0.270 nan 8.300 nan 0.000 0.564 209 T N 2.571 117.010 114.554 -0.192 0.000 2.876 209 T HA 0.724 5.074 4.350 -0.000 0.000 0.289 209 T C -0.408 174.178 174.700 -0.189 0.000 1.014 209 T CA -0.275 61.844 62.100 0.031 0.000 0.986 209 T CB 1.423 70.334 68.868 0.072 0.000 1.021 209 T HN 0.788 nan 8.240 nan 0.000 0.458 210 T N 0.745 115.296 114.554 -0.005 0.000 2.883 210 T HA 0.409 4.759 4.350 -0.000 0.000 0.284 210 T C 1.105 175.731 174.700 -0.124 0.000 1.041 210 T CA -0.429 61.596 62.100 -0.125 0.000 1.007 210 T CB 0.723 69.539 68.868 -0.087 0.000 1.220 210 T HN 0.803 nan 8.240 nan 0.000 0.552 211 Y N 0.601 120.832 120.300 -0.115 0.000 2.403 211 Y HA 0.059 4.609 4.550 -0.000 0.000 0.291 211 Y C 1.310 177.164 175.900 -0.078 0.000 1.143 211 Y CA 1.245 59.283 58.100 -0.103 0.000 1.257 211 Y CB -0.882 37.432 38.460 -0.242 0.000 0.984 211 Y HN 0.642 nan 8.280 nan 0.000 0.550 212 D N 0.358 120.617 120.400 -0.234 0.000 2.424 212 D HA 0.383 5.023 4.640 -0.000 0.000 0.220 212 D C 0.063 176.268 176.300 -0.158 0.000 1.150 212 D CA 0.288 54.232 54.000 -0.093 0.000 0.831 212 D CB 0.156 40.898 40.800 -0.097 0.000 0.981 212 D HN 0.373 nan 8.370 nan 0.000 0.500 213 A N 0.905 123.598 122.820 -0.212 0.000 3.005 213 A HA 0.251 4.571 4.320 -0.000 0.000 0.308 213 A C -1.240 175.958 177.584 -0.644 0.000 1.173 213 A CA -0.772 50.995 52.037 -0.449 0.000 0.796 213 A CB 0.598 19.337 19.000 -0.435 0.000 1.325 213 A HN -0.017 nan 8.150 nan 0.000 0.467 214 D N 1.251 121.312 120.400 -0.565 0.000 2.336 214 D HA 0.239 4.879 4.640 -0.000 0.000 0.249 214 D C 0.306 176.275 176.300 -0.551 0.000 1.213 214 D CA 0.346 54.103 54.000 -0.406 0.000 0.870 214 D CB 0.382 41.062 40.800 -0.199 0.000 1.076 214 D HN 0.550 nan 8.370 nan 0.000 0.483 215 H N 1.965 120.974 119.070 -0.101 0.000 3.078 215 H HA 0.127 4.683 4.556 -0.000 0.000 0.263 215 H C -0.018 175.302 175.328 -0.013 0.000 1.177 215 H CA -0.382 55.587 56.048 -0.133 0.000 1.128 215 H CB 0.356 29.977 29.762 -0.234 0.000 1.623 215 H HN 0.482 nan 8.280 nan 0.000 0.592 216 D N 0.392 120.853 120.400 0.102 0.000 2.440 216 D HA 0.033 4.673 4.640 -0.000 0.000 0.269 216 D C 1.200 177.555 176.300 0.091 0.000 1.249 216 D CA -0.288 53.794 54.000 0.137 0.000 1.055 216 D CB 0.488 41.385 40.800 0.161 0.000 1.104 216 D HN -0.034 nan 8.370 nan 0.000 0.561 217 S N -2.333 113.422 115.700 0.091 0.000 2.575 217 S HA 0.239 4.709 4.470 -0.000 0.000 0.237 217 S C 0.304 174.925 174.600 0.035 0.000 0.975 217 S CA -0.621 57.614 58.200 0.059 0.000 0.960 217 S CB -0.541 62.696 63.200 0.062 0.000 0.822 217 S HN 0.459 nan 8.310 nan 0.000 0.472 218 S N 0.574 116.290 115.700 0.026 0.000 2.608 218 S HA 0.566 5.035 4.470 -0.000 0.000 0.291 218 S C 1.268 175.865 174.600 -0.006 0.000 1.146 218 S CA 0.136 58.337 58.200 0.002 0.000 1.043 218 S CB 0.858 64.049 63.200 -0.016 0.000 1.037 218 S HN 0.573 nan 8.310 nan 0.000 0.520 219 N N 1.431 120.125 118.700 -0.010 0.000 2.520 219 N HA 0.070 4.810 4.740 -0.000 0.000 0.185 219 N C 0.850 176.350 175.510 -0.017 0.000 1.068 219 N CA 1.137 54.181 53.050 -0.011 0.000 0.911 219 N CB -0.405 38.076 38.487 -0.009 0.000 0.961 219 N HN 0.808 nan 8.380 nan 0.000 0.446 220 S N -1.086 114.601 115.700 -0.023 0.000 2.786 220 S HA 0.419 4.889 4.470 -0.000 0.000 0.307 220 S C -0.569 174.008 174.600 -0.038 0.000 1.121 220 S CA -0.818 57.365 58.200 -0.028 0.000 0.975 220 S CB 1.028 64.209 63.200 -0.033 0.000 1.220 220 S HN 0.297 nan 8.310 nan 0.000 0.550 221 N N 0.001 118.678 118.700 -0.038 0.000 2.500 221 N HA 0.217 4.957 4.740 -0.000 0.000 0.236 221 N C 0.693 176.151 175.510 -0.087 0.000 1.022 221 N CA -0.452 52.572 53.050 -0.043 0.000 0.935 221 N CB 0.231 38.713 38.487 -0.008 0.000 1.147 221 N HN 0.636 nan 8.380 nan 0.000 0.512 222 c N 2.514 121.017 118.600 -0.162 0.000 2.413 222 c HA -0.135 4.435 4.570 -0.000 0.000 0.277 222 c C 2.591 176.371 174.090 -0.516 0.000 1.265 222 c CA 1.295 57.386 56.329 -0.397 0.000 1.752 222 c CB -1.282 40.882 42.510 -0.577 0.000 1.998 222 c HN 0.853 nan 8.230 nan 0.000 0.489 223 A N 0.092 122.750 122.820 -0.269 0.000 1.877 223 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 223 A C 2.296 179.989 177.584 0.182 0.000 1.186 223 A CA 2.262 54.306 52.037 0.011 0.000 0.620 223 A CB -0.744 18.351 19.000 0.158 0.000 0.822 223 A HN 0.365 nan 8.150 nan 0.000 0.443 224 V N 0.589 120.606 119.914 0.172 0.000 2.261 224 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 224 V C 2.469 178.597 176.094 0.056 0.000 1.047 224 V CA 1.788 64.215 62.300 0.211 0.000 1.015 224 V CB -0.674 31.242 31.823 0.156 0.000 0.642 224 V HN 0.509 nan 8.190 nan 0.000 0.446 225 I N 0.858 121.412 120.570 -0.026 0.000 2.151 225 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 225 I C 2.279 178.370 176.117 -0.045 0.000 1.080 225 I CA 2.412 63.681 61.300 -0.052 0.000 1.339 225 I CB -1.003 36.923 38.000 -0.124 0.000 1.039 225 I HN 0.454 nan 8.210 nan 0.000 0.409 226 V N -2.712 117.103 119.914 -0.166 0.000 3.483 226 V HA 0.234 4.354 4.120 -0.000 0.000 0.301 226 V C 0.950 177.082 176.094 0.063 0.000 1.389 226 V CA -0.249 61.986 62.300 -0.109 0.000 1.101 226 V CB -1.021 30.578 31.823 -0.373 0.000 0.971 226 V HN 0.578 nan 8.190 nan 0.000 0.434 227 H N 0.165 119.162 119.070 -0.122 0.000 2.750 227 H HA -0.127 4.429 4.556 -0.000 0.000 0.327 227 H C 0.377 175.738 175.328 0.056 0.000 1.199 227 H CA 0.938 56.817 56.048 -0.282 0.000 1.149 227 H CB -0.991 28.512 29.762 -0.432 0.000 1.543 227 H HN 0.892 nan 8.280 nan 0.000 0.427 228 G N -0.663 108.285 108.800 0.247 0.000 2.731 228 G HA2 0.771 4.731 3.960 -0.000 0.000 0.309 228 G HA3 0.771 4.731 3.960 -0.000 0.000 0.309 228 G C -1.710 173.334 174.900 0.240 0.000 1.273 228 G CA -0.098 45.169 45.100 0.279 0.000 0.798 228 G HN 0.745 nan 8.290 nan 0.000 0.509 229 A N -0.994 121.805 122.820 -0.035 0.000 2.459 229 A HA 0.821 5.141 4.320 -0.000 0.000 0.296 229 A C -1.409 175.611 177.584 -0.940 0.000 1.039 229 A CA -0.359 51.322 52.037 -0.592 0.000 0.698 229 A CB 1.147 19.420 19.000 -1.212 0.000 1.261 229 A HN 1.338 nan 8.150 nan 0.000 0.405 230 W N 1.962 122.061 121.300 -2.001 0.000 2.900 230 W HA 0.273 4.933 4.660 -0.000 0.000 0.382 230 W C -1.387 174.156 176.519 -1.626 0.000 1.108 230 W CA -0.725 55.488 57.345 -1.887 0.000 1.132 230 W CB 0.664 29.110 29.460 -1.688 0.000 1.474 230 W HN 0.742 nan 8.180 nan 0.000 0.566 231 W N 4.096 124.961 121.300 -0.725 0.000 1.518 231 W HA 0.168 4.828 4.660 -0.000 0.000 0.426 231 W C -0.636 175.927 176.519 0.074 0.000 0.675 231 W CA -0.289 56.910 57.345 -0.243 0.000 1.936 231 W CB -1.159 28.208 29.460 -0.155 0.000 1.749 231 W HN 0.027 nan 8.180 nan 0.000 0.247 232 Y N 0.960 121.442 120.300 0.303 0.000 2.578 232 Y HA 0.118 4.668 4.550 -0.000 0.000 0.339 232 Y C 1.102 177.185 175.900 0.305 0.000 1.231 232 Y CA 0.464 58.784 58.100 0.367 0.000 1.461 232 Y CB 0.416 38.980 38.460 0.173 0.000 1.323 232 Y HN 0.248 nan 8.280 nan 0.000 0.590 233 A N 1.459 124.555 122.820 0.459 0.000 2.930 233 A HA 0.423 4.743 4.320 -0.000 0.000 0.213 233 A C 0.157 177.837 177.584 0.160 0.000 2.276 233 A CA 0.506 52.676 52.037 0.222 0.000 1.182 233 A CB -0.440 18.617 19.000 0.095 0.000 1.301 233 A HN 0.746 nan 8.150 nan 0.000 0.481 234 S N -2.071 113.686 115.700 0.096 0.000 2.605 234 S HA 0.378 4.848 4.470 -0.000 0.000 0.142 234 S C -0.236 174.345 174.600 -0.032 0.000 1.452 234 S CA -0.120 58.094 58.200 0.024 0.000 1.240 234 S CB 0.003 63.207 63.200 0.007 0.000 1.538 234 S HN 0.470 nan 8.310 nan 0.000 0.394 235 c N 0.578 119.144 118.600 -0.058 0.000 2.553 235 c HA 0.564 5.134 4.570 -0.000 0.000 0.447 235 c C -0.012 174.327 174.090 0.416 0.000 1.351 235 c CA -0.003 56.372 56.329 0.077 0.000 2.354 235 c CB -0.522 41.911 42.510 -0.128 0.000 2.905 235 c HN 0.901 nan 8.230 nan 0.000 0.554 236 Y N -1.657 118.773 120.300 0.217 0.000 2.624 236 Y HA 0.593 5.143 4.550 -0.000 0.000 0.334 236 Y C 0.282 176.322 175.900 0.233 0.000 1.155 236 Y CA -1.079 57.269 58.100 0.413 0.000 1.046 236 Y CB 0.532 39.233 38.460 0.402 0.000 1.316 236 Y HN -0.237 nan 8.280 nan 0.000 0.457 237 R N 1.078 121.930 120.500 0.586 0.000 2.254 237 R HA 0.256 4.596 4.340 -0.000 0.000 0.193 237 R C -0.424 176.058 176.300 0.303 0.000 0.929 237 R CA 0.769 57.045 56.100 0.292 0.000 1.038 237 R CB 0.725 31.071 30.300 0.077 0.000 1.009 237 R HN 0.773 nan 8.270 nan 0.000 0.512 238 S N 0.134 116.068 115.700 0.390 0.000 2.569 238 S HA 0.472 4.942 4.470 -0.000 0.000 0.280 238 S C -0.666 173.453 174.600 -0.801 0.000 1.111 238 S CA -0.885 57.285 58.200 -0.050 0.000 0.887 238 S CB 2.284 65.472 63.200 -0.020 0.000 1.095 238 S HN 0.066 nan 8.310 nan 0.000 0.476 239 N N 0.814 118.890 118.700 -1.039 0.000 2.605 239 N HA 0.267 5.007 4.740 -0.000 0.000 0.265 239 N C -0.112 174.828 175.510 -0.950 0.000 1.625 239 N CA -0.177 52.022 53.050 -1.419 0.000 0.862 239 N CB -0.173 37.399 38.487 -1.525 0.000 1.415 239 N HN 0.669 nan 8.380 nan 0.000 0.513 240 L N -0.680 119.880 121.223 -1.106 0.000 2.465 240 L HA 0.151 4.491 4.340 -0.000 0.000 0.224 240 L C 0.618 177.342 176.870 -0.244 0.000 1.145 240 L CA 0.509 55.100 54.840 -0.416 0.000 0.834 240 L CB -0.049 41.957 42.059 -0.088 0.000 0.944 240 L HN 0.252 nan 8.230 nan 0.000 0.451 241 N N 0.444 119.001 118.700 -0.239 0.000 2.279 241 N HA 0.114 4.854 4.740 -0.000 0.000 0.226 241 N C 0.729 176.265 175.510 0.044 0.000 1.126 241 N CA 0.108 53.189 53.050 0.052 0.000 0.846 241 N CB 0.524 39.210 38.487 0.332 0.000 1.050 241 N HN 0.168 nan 8.380 nan 0.000 0.502 242 G N -0.050 108.684 108.800 -0.111 0.000 2.563 242 G HA2 0.195 4.155 3.960 -0.000 0.000 0.283 242 G HA3 0.195 4.155 3.960 -0.000 0.000 0.283 242 G C -0.010 174.914 174.900 0.040 0.000 1.309 242 G CA -0.562 44.516 45.100 -0.036 0.000 1.022 242 G HN 0.195 nan 8.290 nan 0.000 0.501 243 R N -0.906 119.607 120.500 0.021 0.000 2.489 243 R HA 0.152 4.492 4.340 -0.000 0.000 0.287 243 R C -0.696 175.603 176.300 -0.002 0.000 1.053 243 R CA -0.369 55.704 56.100 -0.044 0.000 1.036 243 R CB 0.068 30.097 30.300 -0.452 0.000 0.966 243 R HN 0.534 nan 8.270 nan 0.000 0.432 244 Y N 2.731 123.048 120.300 0.028 0.000 2.397 244 Y HA 0.325 4.875 4.550 -0.000 0.000 0.335 244 Y C -0.440 175.618 175.900 0.263 0.000 1.213 244 Y CA 0.448 58.615 58.100 0.112 0.000 1.391 244 Y CB 1.079 39.598 38.460 0.098 0.000 1.293 244 Y HN 0.711 nan 8.280 nan 0.000 0.557 245 A N 4.384 127.044 122.820 -0.266 0.000 2.398 245 A HA 0.475 4.795 4.320 -0.000 0.000 0.301 245 A C 0.086 177.608 177.584 -0.103 0.000 1.041 245 A CA -0.218 51.802 52.037 -0.027 0.000 0.711 245 A CB 0.750 19.752 19.000 0.003 0.000 1.240 245 A HN 1.076 nan 8.150 nan 0.000 0.420 246 V N 0.260 120.241 119.914 0.112 0.000 3.217 246 V HA 0.325 4.445 4.120 -0.000 0.000 0.264 246 V C 0.550 176.569 176.094 -0.124 0.000 1.135 246 V CA 1.474 63.895 62.300 0.202 0.000 1.142 246 V CB -1.466 30.476 31.823 0.199 0.000 0.754 246 V HN 1.623 nan 8.190 nan 0.000 0.484 247 S N -1.903 113.515 115.700 -0.469 0.000 2.636 247 S HA 0.424 4.894 4.470 -0.000 0.000 0.266 247 S C 0.325 174.499 174.600 -0.710 0.000 1.147 247 S CA 0.141 57.683 58.200 -1.097 0.000 0.815 247 S CB 1.583 64.421 63.200 -0.604 0.000 1.119 247 S HN 0.145 nan 8.310 nan 0.000 0.470 248 E N 1.084 120.906 120.200 -0.630 0.000 2.077 248 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 248 E C 2.112 178.595 176.600 -0.195 0.000 0.989 248 E CA 2.166 58.416 56.400 -0.249 0.000 0.800 248 E CB -0.748 28.866 29.700 -0.143 0.000 0.746 248 E HN 0.780 nan 8.360 nan 0.000 0.452 249 A N 0.655 123.347 122.820 -0.212 0.000 1.917 249 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 249 A C 2.339 179.815 177.584 -0.180 0.000 1.182 249 A CA 2.151 54.089 52.037 -0.164 0.000 0.633 249 A CB -0.929 17.983 19.000 -0.147 0.000 0.819 249 A HN 0.387 nan 8.150 nan 0.000 0.448 250 A N -0.911 121.780 122.820 -0.214 0.000 2.251 250 A HA 0.592 4.912 4.320 -0.000 0.000 0.209 250 A C 1.271 178.621 177.584 -0.390 0.000 1.187 250 A CA 0.681 52.571 52.037 -0.245 0.000 0.823 250 A CB -0.907 17.985 19.000 -0.181 0.000 0.846 250 A HN 1.064 nan 8.150 nan 0.000 0.486 251 A N 0.923 123.561 122.820 -0.304 0.000 2.531 251 A HA 0.390 4.710 4.320 -0.000 0.000 0.236 251 A C 0.235 177.591 177.584 -0.380 0.000 1.062 251 A CA -0.048 51.820 52.037 -0.282 0.000 0.760 251 A CB -0.149 18.781 19.000 -0.117 0.000 0.995 251 A HN 0.621 nan 8.150 nan 0.000 0.501 252 H N 0.925 119.941 119.070 -0.091 0.000 2.499 252 H HA 0.191 4.747 4.556 -0.000 0.000 0.352 252 H C 0.940 176.166 175.328 -0.170 0.000 1.237 252 H CA -0.348 55.631 56.048 -0.115 0.000 1.343 252 H CB 1.020 30.731 29.762 -0.084 0.000 1.578 252 H HN 0.868 nan 8.280 nan 0.000 0.577 253 K N 0.541 120.856 120.400 -0.142 0.000 2.032 253 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 253 K C -0.404 175.920 176.600 -0.461 0.000 1.048 253 K CA 1.592 57.629 56.287 -0.417 0.000 0.927 253 K CB 0.099 32.213 32.500 -0.643 0.000 0.712 253 K HN 0.364 nan 8.250 nan 0.000 0.441 254 Y N -0.541 119.803 120.300 0.074 0.000 2.328 254 Y HA 0.484 5.034 4.550 -0.000 0.000 0.336 254 Y C 0.549 176.501 175.900 0.086 0.000 0.960 254 Y CA -0.756 57.427 58.100 0.138 0.000 1.134 254 Y CB 2.001 40.569 38.460 0.181 0.000 1.166 254 Y HN 0.103 nan 8.280 nan 0.000 0.464 255 G N 1.646 110.575 108.800 0.215 0.000 3.183 255 G HA2 0.492 4.452 3.960 -0.000 0.000 0.247 255 G HA3 0.492 4.452 3.960 -0.000 0.000 0.247 255 G C -0.940 173.972 174.900 0.019 0.000 1.211 255 G CA -1.043 44.118 45.100 0.102 0.000 0.835 255 G HN 0.487 nan 8.290 nan 0.000 0.604 256 I N 2.414 122.991 120.570 0.013 0.000 2.352 256 I HA 0.184 4.354 4.170 -0.000 0.000 0.303 256 I C -0.793 175.421 176.117 0.162 0.000 1.194 256 I CA 0.018 61.317 61.300 -0.002 0.000 1.518 256 I CB -0.253 37.735 38.000 -0.019 0.000 1.489 256 I HN 0.072 nan 8.210 nan 0.000 0.702 257 D N 4.820 125.300 120.400 0.133 0.000 2.342 257 D HA 0.334 4.974 4.640 -0.000 0.000 0.243 257 D C -1.015 175.551 176.300 0.443 0.000 1.019 257 D CA -0.285 53.910 54.000 0.325 0.000 0.864 257 D CB 2.443 43.451 40.800 0.346 0.000 1.315 257 D HN 0.396 nan 8.370 nan 0.000 0.468 258 W N 1.955 123.475 121.300 0.367 0.000 2.563 258 W HA 0.386 5.046 4.660 -0.000 0.000 0.301 258 W C 0.256 176.945 176.519 0.283 0.000 1.006 258 W CA -0.744 56.770 57.345 0.282 0.000 1.382 258 W CB 1.432 31.007 29.460 0.192 0.000 1.262 258 W HN 0.561 nan 8.180 nan 0.000 0.403 259 A N 2.638 125.524 122.820 0.109 0.000 1.927 259 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 259 A C 2.012 179.667 177.584 0.119 0.000 1.185 259 A CA 2.783 54.885 52.037 0.108 0.000 0.639 259 A CB -0.665 18.353 19.000 0.030 0.000 0.820 259 A HN 0.665 nan 8.150 nan 0.000 0.451 260 S N -1.296 114.443 115.700 0.064 0.000 2.562 260 S HA 0.297 4.767 4.470 -0.000 0.000 0.221 260 S C 1.494 176.269 174.600 0.290 0.000 0.975 260 S CA 0.760 59.040 58.200 0.134 0.000 0.918 260 S CB -0.217 63.019 63.200 0.059 0.000 0.772 260 S HN 0.654 nan 8.310 nan 0.000 0.531 261 G N 2.095 111.178 108.800 0.471 0.000 2.548 261 G HA2 0.209 4.169 3.960 -0.000 0.000 0.221 261 G HA3 0.209 4.169 3.960 -0.000 0.000 0.221 261 G C 1.377 176.463 174.900 0.310 0.000 1.796 261 G CA -0.428 44.945 45.100 0.456 0.000 0.889 261 G HN 0.412 nan 8.290 nan 0.000 0.599 262 R N 0.184 120.877 120.500 0.322 0.000 2.290 262 R HA 0.349 4.689 4.340 -0.000 0.000 0.197 262 R C 0.964 177.382 176.300 0.195 0.000 0.913 262 R CA 0.525 56.709 56.100 0.138 0.000 1.040 262 R CB 0.371 30.624 30.300 -0.078 0.000 0.992 262 R HN 0.664 nan 8.270 nan 0.000 0.500 263 G N 0.909 109.863 108.800 0.256 0.000 2.707 263 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.686 263 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.686 263 G C -0.328 174.713 174.900 0.234 0.000 1.315 263 G CA -0.807 44.437 45.100 0.240 0.000 0.832 263 G HN -0.006 nan 8.290 nan 0.000 0.573 264 V N 1.426 121.438 119.914 0.164 0.000 2.788 264 V HA 0.391 4.511 4.120 -0.000 0.000 0.307 264 V C 2.115 178.157 176.094 -0.086 0.000 1.069 264 V CA 2.093 64.465 62.300 0.121 0.000 1.173 264 V CB 0.628 32.482 31.823 0.051 0.000 0.925 264 V HN 2.871 nan 8.190 nan 0.000 0.492 265 G N 2.938 111.677 108.800 -0.103 0.000 2.184 265 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.264 265 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.264 265 G C 0.111 174.663 174.900 -0.579 0.000 0.975 265 G CA 0.294 45.170 45.100 -0.373 0.000 0.642 265 G HN 0.899 nan 8.290 nan 0.000 0.536 266 H N 0.584 119.674 119.070 0.033 0.000 2.716 266 H HA 0.352 4.908 4.556 -0.000 0.000 0.260 266 H C -2.519 172.749 175.328 -0.099 0.000 1.280 266 H CA -1.105 54.931 56.048 -0.019 0.000 1.506 266 H CB 1.938 31.681 29.762 -0.031 0.000 1.514 266 H HN 0.335 nan 8.280 nan 0.000 0.502 267 P HA 0.213 nan 4.420 nan 0.000 0.279 267 P C -0.627 176.465 177.300 -0.346 0.000 1.276 267 P CA -0.491 62.572 63.100 -0.062 0.000 0.801 267 P CB 1.549 33.276 31.700 0.046 0.000 1.127 268 Y N -1.170 119.016 120.300 -0.190 0.000 2.457 268 Y HA 0.431 4.981 4.550 -0.000 0.000 0.333 268 Y C 2.129 177.673 175.900 -0.594 0.000 1.119 268 Y CA -0.447 57.412 58.100 -0.402 0.000 1.143 268 Y CB 1.657 39.975 38.460 -0.236 0.000 1.230 268 Y HN 0.285 nan 8.280 nan 0.000 0.469 269 R N 0.702 120.824 120.500 -0.630 0.000 2.100 269 R HA 0.229 4.569 4.340 -0.000 0.000 0.220 269 R C -0.373 175.920 176.300 -0.012 0.000 1.091 269 R CA 0.814 56.667 56.100 -0.412 0.000 0.986 269 R CB 0.371 30.407 30.300 -0.441 0.000 0.888 269 R HN 0.691 nan 8.270 nan 0.000 0.444 270 R N -0.016 120.450 120.500 -0.057 0.000 2.621 270 R HA 0.463 4.803 4.340 -0.000 0.000 0.284 270 R C -1.649 174.585 176.300 -0.110 0.000 0.998 270 R CA -0.797 55.281 56.100 -0.036 0.000 0.895 270 R CB 2.911 33.178 30.300 -0.054 0.000 1.195 270 R HN -0.098 nan 8.270 nan 0.000 0.450 271 V N 2.542 122.373 119.914 -0.138 0.000 2.925 271 V HA 0.597 4.717 4.120 -0.000 0.000 0.311 271 V C -0.490 175.461 176.094 -0.238 0.000 1.104 271 V CA -0.952 61.218 62.300 -0.216 0.000 0.954 271 V CB 2.522 34.226 31.823 -0.198 0.000 1.022 271 V HN 0.684 nan 8.190 nan 0.000 0.427 272 R N 3.377 123.711 120.500 -0.278 0.000 2.725 272 R HA 0.782 5.122 4.340 -0.000 0.000 0.277 272 R C -1.459 174.630 176.300 -0.352 0.000 0.987 272 R CA -0.814 55.095 56.100 -0.319 0.000 0.901 272 R CB 2.617 32.738 30.300 -0.298 0.000 1.207 272 R HN 0.623 nan 8.270 nan 0.000 0.463 273 M N 4.308 123.614 119.600 -0.492 0.000 2.321 273 M HA 0.571 5.051 4.480 -0.000 0.000 0.315 273 M C -0.548 175.294 176.300 -0.763 0.000 1.052 273 M CA -0.584 54.332 55.300 -0.640 0.000 0.936 273 M CB 2.130 34.206 32.600 -0.872 0.000 1.639 273 M HN 0.507 nan 8.290 nan 0.000 0.433 274 M N 2.623 122.038 119.600 -0.309 0.000 2.520 274 M HA 0.733 5.213 4.480 -0.000 0.000 0.283 274 M C -2.200 174.344 176.300 0.408 0.000 1.237 274 M CA -0.919 54.411 55.300 0.051 0.000 0.885 274 M CB 2.296 34.902 32.600 0.010 0.000 1.727 274 M HN 0.654 nan 8.290 nan 0.000 0.468 275 L N 1.537 123.104 121.223 0.573 0.000 2.354 275 L HA 0.804 5.144 4.340 -0.000 0.000 0.269 275 L C -0.461 176.732 176.870 0.538 0.000 1.005 275 L CA -0.613 54.580 54.840 0.589 0.000 0.819 275 L CB 2.395 44.715 42.059 0.434 0.000 1.311 275 L HN 0.901 nan 8.230 nan 0.000 0.423 276 R N 0.000 120.633 120.500 0.221 0.000 2.786 276 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 276 R CA 0.000 55.930 56.100 -0.283 0.000 0.921 276 R CB 0.000 29.594 30.300 -1.177 0.000 0.687 276 R HN 0.000 nan 8.270 nan 0.000 0.535