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 3dib_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHAIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.604 176.600 0.007 0.000 0.988 1 K CA 0.000 56.291 56.287 0.007 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 E N 1.499 121.704 120.200 0.009 0.000 2.275 2 E HA 0.336 4.690 4.350 0.006 0.000 0.270 2 E C -0.925 175.682 176.600 0.012 0.000 0.882 2 E CA -0.458 55.947 56.400 0.009 0.000 0.758 2 E CB 1.582 31.287 29.700 0.008 0.000 1.195 2 E HN 0.564 nan 8.360 nan 0.000 0.419 3 T N 0.715 115.276 114.554 0.011 0.000 2.813 3 T HA 0.324 4.677 4.350 0.006 0.000 0.297 3 T C 1.246 175.952 174.700 0.010 0.000 1.036 3 T CA 0.102 62.207 62.100 0.009 0.000 1.044 3 T CB 1.444 70.316 68.868 0.006 0.000 0.993 3 T HN 0.514 nan 8.240 nan 0.000 0.535 4 A N 1.378 124.196 122.820 -0.004 0.000 1.902 4 A HA 0.211 4.534 4.320 0.006 0.000 0.217 4 A C 2.668 180.252 177.584 0.001 0.000 1.181 4 A CA 1.687 53.711 52.037 -0.021 0.000 0.623 4 A CB -1.521 17.435 19.000 -0.074 0.000 0.818 4 A HN 1.247 nan 8.150 nan 0.000 0.443 5 A N -0.212 122.604 122.820 -0.006 0.000 1.933 5 A HA 0.192 4.516 4.320 0.006 0.000 0.218 5 A C 2.466 180.104 177.584 0.090 0.000 1.175 5 A CA 1.973 54.022 52.037 0.020 0.000 0.628 5 A CB -0.900 18.089 19.000 -0.018 0.000 0.814 5 A HN 1.020 nan 8.150 nan 0.000 0.444 6 A N -0.279 122.574 122.820 0.055 0.000 1.930 6 A HA -0.111 4.212 4.320 0.006 0.000 0.217 6 A C 2.107 179.724 177.584 0.054 0.000 1.175 6 A CA 1.842 53.911 52.037 0.053 0.000 0.627 6 A CB -0.392 18.624 19.000 0.027 0.000 0.815 6 A HN 0.552 nan 8.150 nan 0.000 0.443 7 K N -1.418 119.012 120.400 0.051 0.000 2.097 7 K HA -0.140 4.184 4.320 0.006 0.000 0.205 7 K C 1.752 178.370 176.600 0.029 0.000 1.050 7 K CA 1.516 57.818 56.287 0.025 0.000 0.938 7 K CB -0.317 32.201 32.500 0.029 0.000 0.718 7 K HN 0.402 nan 8.250 nan 0.000 0.442 8 F N 2.219 122.167 119.950 -0.003 0.000 2.134 8 F HA -0.129 4.401 4.527 0.006 0.000 0.299 8 F C 1.700 177.533 175.800 0.055 0.000 1.097 8 F CA 1.678 59.726 58.000 0.080 0.000 1.264 8 F CB -0.010 39.032 39.000 0.069 0.000 1.001 8 F HN 0.118 nan 8.300 nan 0.000 0.479 9 E N 0.053 120.371 120.200 0.197 0.000 2.058 9 E HA -0.273 4.080 4.350 0.006 0.000 0.194 9 E C 2.327 178.897 176.600 -0.049 0.000 0.997 9 E CA 1.495 57.953 56.400 0.097 0.000 0.801 9 E CB -0.339 29.432 29.700 0.120 0.000 0.746 9 E HN 0.376 nan 8.360 nan 0.000 0.450 10 R N 0.863 121.327 120.500 -0.059 0.000 2.096 10 R HA -0.168 4.175 4.340 0.006 0.000 0.235 10 R C 2.109 178.315 176.300 -0.157 0.000 1.127 10 R CA 1.563 57.618 56.100 -0.075 0.000 0.968 10 R CB 0.066 30.331 30.300 -0.058 0.000 0.861 10 R HN 0.222 nan 8.270 nan 0.000 0.440 11 Q N -1.488 118.090 119.800 -0.369 0.000 2.269 11 Q HA -0.066 4.277 4.340 0.006 0.000 0.201 11 Q C 0.895 176.252 176.000 -1.072 0.000 0.946 11 Q CA 0.798 56.165 55.803 -0.726 0.000 0.877 11 Q CB 0.448 28.579 28.738 -1.010 0.000 0.963 11 Q HN 0.563 nan 8.270 nan 0.000 0.472 12 H N -1.943 116.795 119.070 -0.554 0.000 3.170 12 H HA 0.257 4.817 4.556 0.006 0.000 0.264 12 H C 0.017 175.157 175.328 -0.313 0.000 1.113 12 H CA 0.026 55.673 56.048 -0.669 0.000 1.194 12 H CB 0.888 29.993 29.762 -1.095 0.000 1.553 12 H HN 0.086 nan 8.280 nan 0.000 0.538 13 M N 1.339 120.912 119.600 -0.045 0.000 2.238 13 M HA 0.213 4.696 4.480 0.006 0.000 0.350 13 M C -0.485 175.852 176.300 0.061 0.000 1.138 13 M CA -0.304 55.022 55.300 0.044 0.000 1.040 13 M CB 1.673 34.312 32.600 0.064 0.000 1.639 13 M HN -0.039 nan 8.290 nan 0.000 0.451 14 D N 1.315 121.706 120.400 -0.015 0.000 2.405 14 D HA 0.302 4.945 4.640 0.006 0.000 0.264 14 D C -0.157 176.123 176.300 -0.033 0.000 1.240 14 D CA -0.066 53.882 54.000 -0.087 0.000 0.893 14 D CB 0.768 41.430 40.800 -0.230 0.000 1.198 14 D HN 0.416 nan 8.370 nan 0.000 0.514 15 S N 0.043 115.755 115.700 0.020 0.000 2.650 15 S HA -0.048 4.426 4.470 0.006 0.000 0.219 15 S C 1.720 176.355 174.600 0.059 0.000 0.960 15 S CA 0.412 58.644 58.200 0.053 0.000 0.925 15 S CB 0.089 63.318 63.200 0.048 0.000 0.775 15 S HN 0.518 nan 8.310 nan 0.000 0.525 16 S N 1.082 116.815 115.700 0.057 0.000 2.524 16 S HA 0.075 4.548 4.470 0.006 0.000 0.216 16 S C 0.812 175.457 174.600 0.075 0.000 0.987 16 S CA 0.070 58.301 58.200 0.051 0.000 0.909 16 S CB -0.118 63.096 63.200 0.023 0.000 0.781 16 S HN 0.476 nan 8.310 nan 0.000 0.521 17 T N -0.817 113.821 114.554 0.140 0.000 2.906 17 T HA 0.575 4.928 4.350 0.006 0.000 0.295 17 T C 0.752 175.528 174.700 0.127 0.000 1.061 17 T CA -0.069 62.107 62.100 0.127 0.000 1.000 17 T CB 1.715 70.677 68.868 0.156 0.000 1.103 17 T HN 0.116 nan 8.240 nan 0.000 0.486 18 S N 0.683 116.369 115.700 -0.023 0.000 2.461 18 S HA 0.508 4.982 4.470 0.006 0.000 0.228 18 S C 0.874 175.263 174.600 -0.351 0.000 1.005 18 S CA 0.123 58.270 58.200 -0.087 0.000 0.942 18 S CB -0.405 62.750 63.200 -0.075 0.000 0.776 18 S HN 1.637 nan 8.310 nan 0.000 0.514 19 A N 0.078 122.532 122.820 -0.609 0.000 2.583 19 A HA 0.728 5.052 4.320 0.006 0.000 0.292 19 A C -0.446 176.646 177.584 -0.820 0.000 1.045 19 A CA -0.563 50.900 52.037 -0.957 0.000 0.672 19 A CB 0.017 18.752 19.000 -0.443 0.000 1.283 19 A HN 1.140 nan 8.150 nan 0.000 0.419 20 A N 1.235 123.523 122.820 -0.886 0.000 2.591 20 A HA 0.424 4.748 4.320 0.006 0.000 0.244 20 A C 1.635 179.005 177.584 -0.357 0.000 1.031 20 A CA 1.029 52.548 52.037 -0.864 0.000 0.767 20 A CB -0.350 18.254 19.000 -0.659 0.000 0.942 20 A HN 2.347 nan 8.150 nan 0.000 0.514 21 S N 2.661 118.297 115.700 -0.106 0.000 2.563 21 S HA -0.103 4.370 4.470 0.006 0.000 0.236 21 S C 1.168 175.778 174.600 0.017 0.000 1.085 21 S CA 2.095 60.333 58.200 0.064 0.000 1.341 21 S CB -0.552 62.790 63.200 0.238 0.000 1.186 21 S HN 2.048 nan 8.310 nan 0.000 0.408 22 S N -0.774 114.968 115.700 0.071 0.000 2.998 22 S HA 0.515 4.989 4.470 0.006 0.000 0.323 22 S C 1.086 175.732 174.600 0.076 0.000 1.141 22 S CA 0.162 58.388 58.200 0.044 0.000 0.873 22 S CB 0.772 63.997 63.200 0.042 0.000 1.315 22 S HN 0.915 nan 8.310 nan 0.000 0.637 23 S N 0.655 116.392 115.700 0.062 0.000 2.442 23 S HA -0.129 4.344 4.470 0.006 0.000 0.236 23 S C 0.895 175.557 174.600 0.105 0.000 1.007 23 S CA 1.452 59.699 58.200 0.078 0.000 0.965 23 S CB -1.181 62.052 63.200 0.055 0.000 0.773 23 S HN 0.708 nan 8.310 nan 0.000 0.504 24 N N -0.128 118.628 118.700 0.093 0.000 2.398 24 N HA 0.156 4.900 4.740 0.006 0.000 0.188 24 N C 1.053 176.612 175.510 0.081 0.000 1.122 24 N CA 0.245 53.342 53.050 0.079 0.000 0.866 24 N CB -0.245 38.269 38.487 0.044 0.000 0.970 24 N HN 0.504 nan 8.380 nan 0.000 0.462 25 Y N 1.051 121.349 120.300 -0.003 0.000 2.081 25 Y HA -0.373 4.180 4.550 0.006 0.000 0.280 25 Y C 2.081 177.946 175.900 -0.059 0.000 1.163 25 Y CA 1.520 59.598 58.100 -0.036 0.000 1.135 25 Y CB -0.475 37.974 38.460 -0.019 0.000 0.970 25 Y HN 0.106 nan 8.280 nan 0.000 0.498 26 c N 0.804 119.464 118.600 0.100 0.000 2.429 26 c HA -0.176 4.397 4.570 0.006 0.000 0.277 26 c C 2.509 176.518 174.090 -0.135 0.000 1.262 26 c CA 1.269 57.579 56.329 -0.032 0.000 1.733 26 c CB -1.401 41.195 42.510 0.144 0.000 2.010 26 c HN 0.644 nan 8.230 nan 0.000 0.483 27 N N 0.812 119.532 118.700 0.034 0.000 2.094 27 N HA -0.163 4.581 4.740 0.006 0.000 0.191 27 N C 1.771 177.244 175.510 -0.062 0.000 1.023 27 N CA 1.446 54.544 53.050 0.080 0.000 0.857 27 N CB -0.522 38.027 38.487 0.103 0.000 1.013 27 N HN 0.666 nan 8.380 nan 0.000 0.426 28 Q N -0.514 119.201 119.800 -0.142 0.000 2.046 28 Q HA 0.061 4.404 4.340 0.006 0.000 0.200 28 Q C 1.929 177.756 176.000 -0.289 0.000 0.975 28 Q CA 0.928 56.617 55.803 -0.190 0.000 0.836 28 Q CB -0.010 28.607 28.738 -0.201 0.000 0.896 28 Q HN 0.298 nan 8.270 nan 0.000 0.428 29 M N -0.328 118.975 119.600 -0.495 0.000 2.200 29 M HA -0.059 4.425 4.480 0.006 0.000 0.265 29 M C 2.021 178.137 176.300 -0.307 0.000 1.066 29 M CA 1.126 56.059 55.300 -0.612 0.000 1.127 29 M CB -0.491 31.338 32.600 -1.284 0.000 1.379 29 M HN 0.306 nan 8.290 nan 0.000 0.420 30 M N -0.048 119.406 119.600 -0.244 0.000 2.159 30 M HA -0.175 4.308 4.480 0.006 0.000 0.263 30 M C 2.065 178.313 176.300 -0.087 0.000 1.063 30 M CA 1.472 56.665 55.300 -0.179 0.000 1.110 30 M CB -1.209 31.078 32.600 -0.522 0.000 1.374 30 M HN 0.278 nan 8.290 nan 0.000 0.411 31 K N 0.320 120.671 120.400 -0.082 0.000 2.031 31 K HA -0.102 4.222 4.320 0.006 0.000 0.205 31 K C 2.109 178.676 176.600 -0.056 0.000 1.049 31 K CA 1.738 58.002 56.287 -0.038 0.000 0.939 31 K CB 0.057 32.539 32.500 -0.030 0.000 0.717 31 K HN 0.349 nan 8.250 nan 0.000 0.438 32 S N 0.435 116.075 115.700 -0.099 0.000 2.423 32 S HA -0.026 4.447 4.470 0.006 0.000 0.231 32 S C 1.618 176.171 174.600 -0.078 0.000 1.014 32 S CA 0.426 58.569 58.200 -0.095 0.000 0.965 32 S CB -0.122 62.998 63.200 -0.132 0.000 0.785 32 S HN 0.220 nan 8.310 nan 0.000 0.495 33 R N 1.642 122.099 120.500 -0.071 0.000 2.320 33 R HA 0.242 4.585 4.340 0.006 0.000 0.211 33 R C -0.177 176.107 176.300 -0.027 0.000 0.931 33 R CA 0.041 56.121 56.100 -0.033 0.000 1.071 33 R CB -1.177 29.143 30.300 0.034 0.000 1.025 33 R HN 0.432 nan 8.270 nan 0.000 0.495 34 N N 0.452 119.138 118.700 -0.023 0.000 2.754 34 N HA -0.169 4.574 4.740 0.006 0.000 0.248 34 N C 0.111 175.621 175.510 -0.001 0.000 1.093 34 N CA 0.568 53.614 53.050 -0.007 0.000 0.699 34 N CB -1.579 36.903 38.487 -0.008 0.000 1.016 34 N HN 0.297 nan 8.380 nan 0.000 0.552 35 L N -0.677 120.545 121.223 -0.002 0.000 2.628 35 L HA 0.154 4.498 4.340 0.006 0.000 0.229 35 L C 1.438 178.347 176.870 0.066 0.000 1.137 35 L CA 0.972 55.812 54.840 0.001 0.000 0.909 35 L CB 0.092 42.122 42.059 -0.048 0.000 1.137 35 L HN 0.313 nan 8.230 nan 0.000 0.470 36 T N -6.200 108.411 114.554 0.095 0.000 3.275 36 T HA 0.166 4.519 4.350 0.006 0.000 0.298 36 T C 1.357 176.189 174.700 0.221 0.000 0.988 36 T CA -0.535 61.673 62.100 0.181 0.000 0.936 36 T CB 0.313 69.300 68.868 0.200 0.000 1.159 36 T HN -0.141 nan 8.240 nan 0.000 0.519 37 K N 2.334 122.819 120.400 0.141 0.000 1.987 37 K HA -0.084 4.239 4.320 0.006 0.000 0.216 37 K C 1.161 177.888 176.600 0.211 0.000 1.051 37 K CA 1.905 58.277 56.287 0.142 0.000 0.942 37 K CB -0.249 32.290 32.500 0.067 0.000 0.722 37 K HN 0.487 nan 8.250 nan 0.000 0.444 38 D N -0.916 119.517 120.400 0.055 0.000 2.423 38 D HA 0.033 4.677 4.640 0.006 0.000 0.212 38 D C 0.713 176.598 176.300 -0.692 0.000 1.060 38 D CA 0.111 54.015 54.000 -0.161 0.000 0.872 38 D CB 1.024 41.751 40.800 -0.121 0.000 1.012 38 D HN 0.078 nan 8.370 nan 0.000 0.503 39 R N -0.391 119.892 120.500 -0.362 0.000 2.734 39 R HA 0.389 4.732 4.340 0.006 0.000 0.271 39 R C -1.623 174.703 176.300 0.044 0.000 1.021 39 R CA -0.584 55.304 56.100 -0.353 0.000 0.893 39 R CB 1.380 31.542 30.300 -0.231 0.000 1.244 39 R HN -0.124 nan 8.270 nan 0.000 0.464 40 c N 2.534 121.209 118.600 0.126 0.000 2.373 40 c HA 0.298 4.871 4.570 0.006 0.000 0.354 40 c C 0.310 174.496 174.090 0.160 0.000 1.249 40 c CA -0.480 55.967 56.329 0.197 0.000 1.784 40 c CB -0.107 42.482 42.510 0.132 0.000 2.408 40 c HN 0.674 nan 8.230 nan 0.000 0.542 41 K N 5.725 126.243 120.400 0.196 0.000 2.447 41 K HA 0.070 4.393 4.320 0.006 0.000 0.281 41 K C -1.097 175.632 176.600 0.215 0.000 1.031 41 K CA -0.747 55.623 56.287 0.138 0.000 1.019 41 K CB 0.854 33.397 32.500 0.073 0.000 0.918 41 K HN 0.415 nan 8.250 nan 0.000 0.476 42 P HA -0.108 nan 4.420 nan 0.000 0.216 42 P C -0.195 177.215 177.300 0.183 0.000 1.153 42 P CA 0.751 63.928 63.100 0.129 0.000 0.848 42 P CB 0.275 32.015 31.700 0.065 0.000 0.787 43 V N -0.266 119.730 119.914 0.136 0.000 2.760 43 V HA 0.518 4.641 4.120 0.006 0.000 0.309 43 V C -0.781 175.335 176.094 0.037 0.000 1.077 43 V CA -0.571 61.794 62.300 0.109 0.000 0.910 43 V CB 1.838 33.710 31.823 0.081 0.000 1.008 43 V HN 0.039 nan 8.190 nan 0.000 0.424 44 N N 1.062 119.741 118.700 -0.034 0.000 2.431 44 N HA 0.546 5.290 4.740 0.006 0.000 0.275 44 N C -1.222 174.104 175.510 -0.308 0.000 1.091 44 N CA -0.279 52.654 53.050 -0.195 0.000 0.922 44 N CB 2.334 40.603 38.487 -0.362 0.000 1.666 44 N HN 0.636 nan 8.380 nan 0.000 0.484 45 T N 2.541 116.843 114.554 -0.419 0.000 2.794 45 T HA 0.536 4.889 4.350 0.006 0.000 0.280 45 T C -0.977 173.315 174.700 -0.681 0.000 0.987 45 T CA -0.123 61.651 62.100 -0.544 0.000 0.993 45 T CB 0.227 68.522 68.868 -0.955 0.000 0.939 45 T HN 0.243 nan 8.240 nan 0.000 0.449 46 F N 1.628 121.439 119.950 -0.233 0.000 2.469 46 F HA 0.557 5.087 4.527 0.005 0.000 0.332 46 F C -0.023 175.605 175.800 -0.287 0.000 1.103 46 F CA -1.052 56.804 58.000 -0.240 0.000 0.979 46 F CB 1.545 40.457 39.000 -0.147 0.000 1.137 46 F HN 0.187 nan 8.300 nan 0.000 0.463 47 V N 3.437 123.308 119.914 -0.072 0.000 2.394 47 V HA 0.224 4.348 4.120 0.006 0.000 0.282 47 V C -0.050 176.001 176.094 -0.073 0.000 1.031 47 V CA -0.785 61.502 62.300 -0.021 0.000 0.881 47 V CB 0.988 32.862 31.823 0.084 0.000 0.982 47 V HN 0.650 nan 8.190 nan 0.000 0.451 48 H N 4.565 123.674 119.070 0.064 0.000 2.588 48 H HA 0.464 5.024 4.556 0.006 0.000 0.223 48 H C -0.325 175.028 175.328 0.041 0.000 1.804 48 H CA -0.179 55.893 56.048 0.040 0.000 1.269 48 H CB 0.435 30.191 29.762 -0.009 0.000 1.670 48 H HN 0.642 nan 8.280 nan 0.000 0.539 49 E N 0.687 120.964 120.200 0.127 0.000 2.456 49 E HA 0.182 4.535 4.350 0.006 0.000 0.276 49 E C -0.131 176.520 176.600 0.086 0.000 0.981 49 E CA -0.770 55.692 56.400 0.103 0.000 0.814 49 E CB 1.696 31.457 29.700 0.101 0.000 1.382 49 E HN 0.379 nan 8.360 nan 0.000 0.459 50 S N 0.057 115.801 115.700 0.072 0.000 2.584 50 S HA 0.047 4.520 4.470 0.006 0.000 0.270 50 S C 1.208 175.851 174.600 0.073 0.000 1.346 50 S CA -0.500 57.738 58.200 0.063 0.000 1.018 50 S CB 0.609 63.838 63.200 0.049 0.000 0.899 50 S HN 0.539 nan 8.310 nan 0.000 0.542 51 L N 2.286 123.551 121.223 0.070 0.000 2.042 51 L HA 0.022 4.365 4.340 0.006 0.000 0.210 51 L C 2.574 179.480 176.870 0.059 0.000 1.076 51 L CA 2.385 57.274 54.840 0.082 0.000 0.749 51 L CB -1.606 40.496 42.059 0.072 0.000 0.893 51 L HN 0.950 nan 8.230 nan 0.000 0.432 52 A N -0.762 122.083 122.820 0.042 0.000 1.908 52 A HA -0.246 4.077 4.320 0.006 0.000 0.218 52 A C 2.005 179.604 177.584 0.025 0.000 1.181 52 A CA 2.011 54.063 52.037 0.026 0.000 0.627 52 A CB -0.903 18.110 19.000 0.023 0.000 0.818 52 A HN 0.531 nan 8.150 nan 0.000 0.445 53 D N -0.525 119.898 120.400 0.039 0.000 2.144 53 D HA -0.081 4.563 4.640 0.006 0.000 0.199 53 D C 2.012 178.336 176.300 0.040 0.000 0.984 53 D CA 1.311 55.335 54.000 0.041 0.000 0.834 53 D CB -0.291 40.541 40.800 0.055 0.000 0.955 53 D HN 0.229 nan 8.370 nan 0.000 0.465 54 V N 0.621 120.574 119.914 0.066 0.000 2.379 54 V HA -0.210 3.913 4.120 0.006 0.000 0.245 54 V C 2.370 178.459 176.094 -0.007 0.000 1.044 54 V CA 1.397 63.746 62.300 0.082 0.000 1.036 54 V CB -0.483 31.455 31.823 0.192 0.000 0.664 54 V HN 0.185 nan 8.190 nan 0.000 0.453 55 Q N 0.143 119.928 119.800 -0.025 0.000 2.124 55 Q HA -0.166 4.177 4.340 0.006 0.000 0.202 55 Q C 2.350 178.283 176.000 -0.110 0.000 0.977 55 Q CA 1.722 57.468 55.803 -0.095 0.000 0.850 55 Q CB -0.433 28.269 28.738 -0.061 0.000 0.901 55 Q HN 0.664 nan 8.270 nan 0.000 0.429 56 A N 0.352 123.132 122.820 -0.066 0.000 2.125 56 A HA -0.103 4.220 4.320 0.006 0.000 0.219 56 A C 2.205 179.713 177.584 -0.127 0.000 1.156 56 A CA 0.877 52.869 52.037 -0.075 0.000 0.671 56 A CB -0.425 18.556 19.000 -0.031 0.000 0.794 56 A HN 0.214 nan 8.150 nan 0.000 0.459 57 V N -0.958 118.881 119.914 -0.125 0.000 2.594 57 V HA -0.302 3.821 4.120 0.006 0.000 0.253 57 V C 2.303 178.252 176.094 -0.243 0.000 1.069 57 V CA 1.783 63.993 62.300 -0.151 0.000 1.082 57 V CB -1.138 30.642 31.823 -0.072 0.000 0.680 57 V HN 0.718 nan 8.190 nan 0.000 0.469 58 c N 0.842 119.232 118.600 -0.350 0.000 2.443 58 c HA -0.036 4.537 4.570 0.006 0.000 0.290 58 c C 2.318 175.962 174.090 -0.743 0.000 1.476 58 c CA 1.117 57.035 56.329 -0.685 0.000 1.772 58 c CB -1.616 40.566 42.510 -0.547 0.000 1.714 58 c HN 0.732 nan 8.230 nan 0.000 0.562 59 S N -1.687 113.788 115.700 -0.374 0.000 2.754 59 S HA 0.241 4.714 4.470 0.006 0.000 0.247 59 S C 0.254 174.779 174.600 -0.126 0.000 1.031 59 S CA -0.429 57.643 58.200 -0.213 0.000 1.014 59 S CB 0.021 63.162 63.200 -0.098 0.000 0.918 59 S HN 0.685 nan 8.310 nan 0.000 0.519 60 Q N 1.180 120.854 119.800 -0.210 0.000 3.060 60 Q HA 0.427 4.771 4.340 0.006 0.000 0.211 60 Q C -0.474 175.463 176.000 -0.106 0.000 1.164 60 Q CA -0.745 54.743 55.803 -0.526 0.000 0.373 60 Q CB 0.118 28.277 28.738 -0.965 0.000 5.666 60 Q HN 0.147 nan 8.270 nan 0.000 0.318 61 K N 1.917 122.225 120.400 -0.152 0.000 2.316 61 K HA 0.079 4.403 4.320 0.006 0.000 0.289 61 K C -0.819 175.788 176.600 0.011 0.000 1.070 61 K CA 0.026 56.381 56.287 0.113 0.000 0.928 61 K CB 0.136 32.737 32.500 0.168 0.000 1.039 61 K HN 0.258 nan 8.250 nan 0.000 0.480 62 N N 3.392 122.052 118.700 -0.066 0.000 2.470 62 N HA 0.213 4.956 4.740 0.006 0.000 0.268 62 N C -1.158 174.180 175.510 -0.286 0.000 1.136 62 N CA -0.309 52.470 53.050 -0.452 0.000 0.961 62 N CB 0.493 38.802 38.487 -0.297 0.000 1.067 62 N HN 0.313 nan 8.380 nan 0.000 0.468 63 V N 0.359 120.071 119.914 -0.337 0.000 3.078 63 V HA 0.902 5.026 4.120 0.006 0.000 0.311 63 V C 0.067 176.048 176.094 -0.188 0.000 1.138 63 V CA -1.414 60.769 62.300 -0.194 0.000 1.007 63 V CB 0.969 32.707 31.823 -0.141 0.000 1.045 63 V HN 0.722 nan 8.190 nan 0.000 0.432 64 A N 0.870 123.615 122.820 -0.124 0.000 2.445 64 A HA 0.552 4.876 4.320 0.006 0.000 0.242 64 A C 0.441 177.964 177.584 -0.101 0.000 1.075 64 A CA 0.035 52.011 52.037 -0.103 0.000 0.777 64 A CB -0.157 18.801 19.000 -0.071 0.000 1.013 64 A HN 1.213 nan 8.150 nan 0.000 0.493 65 c N 0.968 119.516 118.600 -0.087 0.000 2.422 65 c HA 0.309 4.883 4.570 0.006 0.000 0.364 65 c C 2.052 176.104 174.090 -0.063 0.000 1.251 65 c CA -0.551 55.730 56.329 -0.079 0.000 2.441 65 c CB 0.724 43.194 42.510 -0.066 0.000 2.393 65 c HN 1.074 nan 8.230 nan 0.000 0.606 66 K N 1.396 121.761 120.400 -0.059 0.000 2.103 66 K HA -0.156 4.167 4.320 0.006 0.000 0.207 66 K C 1.583 178.159 176.600 -0.039 0.000 1.048 66 K CA 1.846 58.106 56.287 -0.045 0.000 0.930 66 K CB -0.127 32.350 32.500 -0.038 0.000 0.716 66 K HN 0.781 nan 8.250 nan 0.000 0.444 67 N N -0.544 118.129 118.700 -0.045 0.000 2.521 67 N HA -0.027 4.716 4.740 0.006 0.000 0.188 67 N C 0.913 176.403 175.510 -0.033 0.000 1.146 67 N CA 1.153 54.179 53.050 -0.039 0.000 0.893 67 N CB 0.467 38.925 38.487 -0.048 0.000 0.975 67 N HN 0.268 nan 8.380 nan 0.000 0.451 68 G N -0.949 107.830 108.800 -0.035 0.000 2.213 68 G HA2 -0.292 3.671 3.960 0.006 0.000 0.236 68 G HA3 -0.292 3.671 3.960 0.006 0.000 0.236 68 G C -0.146 174.737 174.900 -0.029 0.000 0.991 68 G CA 0.117 45.199 45.100 -0.031 0.000 0.629 68 G HN 0.500 nan 8.290 nan 0.000 0.517 69 Q N 0.285 120.068 119.800 -0.028 0.000 2.417 69 Q HA 0.461 4.804 4.340 0.006 0.000 0.241 69 Q C 1.417 177.397 176.000 -0.033 0.000 1.008 69 Q CA 0.844 56.636 55.803 -0.018 0.000 0.901 69 Q CB 0.580 29.314 28.738 -0.005 0.000 1.259 69 Q HN 0.484 nan 8.270 nan 0.000 0.489 70 T N -2.454 112.084 114.554 -0.026 0.000 3.174 70 T HA 0.064 4.417 4.350 0.006 0.000 0.269 70 T C 0.340 174.998 174.700 -0.071 0.000 1.017 70 T CA -0.451 61.615 62.100 -0.057 0.000 0.899 70 T CB -0.115 68.727 68.868 -0.042 0.000 1.077 70 T HN 0.596 nan 8.240 nan 0.000 0.552 71 N N 0.489 119.179 118.700 -0.015 0.000 2.376 71 N HA 0.156 4.899 4.740 0.006 0.000 0.249 71 N C -0.373 175.139 175.510 0.003 0.000 1.140 71 N CA -0.450 52.647 53.050 0.079 0.000 0.870 71 N CB -0.747 37.849 38.487 0.182 0.000 1.124 71 N HN 0.290 nan 8.380 nan 0.000 0.505 72 c N 0.524 118.998 118.600 -0.210 0.000 2.364 72 c HA 0.582 5.155 4.570 0.006 0.000 0.356 72 c C -0.638 173.125 174.090 -0.544 0.000 1.201 72 c CA -0.319 55.888 56.329 -0.203 0.000 2.227 72 c CB -0.284 42.132 42.510 -0.156 0.000 2.387 72 c HN 0.420 nan 8.230 nan 0.000 0.546 73 Y N 0.565 120.804 120.300 -0.103 0.000 2.470 73 Y HA 0.462 5.015 4.550 0.005 0.000 0.341 73 Y C -0.105 175.723 175.900 -0.120 0.000 1.021 73 Y CA -0.467 57.571 58.100 -0.104 0.000 1.025 73 Y CB 1.241 39.631 38.460 -0.118 0.000 1.266 73 Y HN 0.614 nan 8.280 nan 0.000 0.448 74 Q N 2.229 122.027 119.800 -0.002 0.000 2.307 74 Q HA 0.490 4.833 4.340 0.006 0.000 0.262 74 Q C -0.573 175.432 176.000 0.007 0.000 0.961 74 Q CA -0.864 54.935 55.803 -0.006 0.000 0.882 74 Q CB 1.235 29.954 28.738 -0.032 0.000 1.264 74 Q HN 0.793 nan 8.270 nan 0.000 0.446 75 S N 3.401 119.138 115.700 0.061 0.000 2.552 75 S HA -0.022 4.451 4.470 0.006 0.000 0.289 75 S C 0.419 175.166 174.600 0.244 0.000 1.304 75 S CA -0.211 58.034 58.200 0.075 0.000 1.063 75 S CB 0.288 63.560 63.200 0.120 0.000 0.848 75 S HN 0.662 nan 8.310 nan 0.000 0.499 76 Y N 2.398 122.795 120.300 0.161 0.000 2.224 76 Y HA 0.013 4.567 4.550 0.006 0.000 0.289 76 Y C 1.872 177.914 175.900 0.236 0.000 1.146 76 Y CA 0.718 58.911 58.100 0.156 0.000 1.182 76 Y CB -1.002 37.515 38.460 0.095 0.000 0.983 76 Y HN 0.888 nan 8.280 nan 0.000 0.524 77 S N -0.734 115.165 115.700 0.331 0.000 2.681 77 S HA 0.484 4.957 4.470 0.006 0.000 0.299 77 S C 0.142 174.722 174.600 -0.033 0.000 1.113 77 S CA -0.550 57.753 58.200 0.172 0.000 1.013 77 S CB 1.700 64.968 63.200 0.113 0.000 1.076 77 S HN 0.249 nan 8.310 nan 0.000 0.534 78 T N 0.035 114.443 114.554 -0.243 0.000 2.860 78 T HA 0.528 4.882 4.350 0.006 0.000 0.299 78 T C -0.033 174.607 174.700 -0.100 0.000 1.045 78 T CA -0.492 61.400 62.100 -0.346 0.000 1.071 78 T CB -0.142 68.544 68.868 -0.304 0.000 0.985 78 T HN 0.697 nan 8.240 nan 0.000 0.537 79 M N 1.527 121.098 119.600 -0.049 0.000 2.572 79 M HA 0.381 4.864 4.480 0.006 0.000 0.299 79 M C 0.094 176.420 176.300 0.043 0.000 1.205 79 M CA -0.920 54.396 55.300 0.028 0.000 0.876 79 M CB 2.622 35.271 32.600 0.081 0.000 1.728 79 M HN 0.753 nan 8.290 nan 0.000 0.458 80 S N 2.350 118.088 115.700 0.063 0.000 2.488 80 S HA 0.555 5.028 4.470 0.006 0.000 0.278 80 S C -0.781 173.924 174.600 0.176 0.000 1.259 80 S CA -0.192 58.047 58.200 0.065 0.000 1.061 80 S CB -0.221 62.989 63.200 0.017 0.000 0.910 80 S HN 0.518 nan 8.310 nan 0.000 0.491 81 I N 3.713 124.370 120.570 0.146 0.000 2.730 81 I HA 0.334 4.507 4.170 0.006 0.000 0.298 81 I C -0.460 175.742 176.117 0.141 0.000 1.089 81 I CA -0.674 60.726 61.300 0.167 0.000 1.041 81 I CB 2.795 40.860 38.000 0.109 0.000 1.235 81 I HN 0.443 nan 8.210 nan 0.000 0.423 82 T N 2.546 117.196 114.554 0.160 0.000 2.809 82 T HA 0.247 4.600 4.350 0.006 0.000 0.284 82 T C -0.892 173.880 174.700 0.120 0.000 0.992 82 T CA -0.453 61.727 62.100 0.135 0.000 0.957 82 T CB 1.368 70.335 68.868 0.164 0.000 0.942 82 T HN 0.434 nan 8.240 nan 0.000 0.439 83 D N 1.476 121.929 120.400 0.088 0.000 2.225 83 D HA 0.422 5.065 4.640 0.006 0.000 0.248 83 D C -0.757 175.618 176.300 0.125 0.000 1.096 83 D CA -0.356 53.684 54.000 0.066 0.000 0.863 83 D CB 0.635 41.474 40.800 0.064 0.000 1.156 83 D HN 0.484 nan 8.370 nan 0.000 0.450 84 c N 4.662 123.332 118.600 0.115 0.000 2.319 84 c HA 0.650 5.224 4.570 0.006 0.000 0.323 84 c C -0.104 174.127 174.090 0.236 0.000 1.277 84 c CA -0.775 55.655 56.329 0.168 0.000 1.517 84 c CB 0.128 42.667 42.510 0.049 0.000 2.206 84 c HN 0.532 nan 8.230 nan 0.000 0.486 85 R N 1.846 122.549 120.500 0.339 0.000 2.673 85 R HA 0.367 4.711 4.340 0.006 0.000 0.281 85 R C -0.803 175.623 176.300 0.210 0.000 0.991 85 R CA -0.627 55.643 56.100 0.283 0.000 0.896 85 R CB 1.984 32.369 30.300 0.142 0.000 1.201 85 R HN 0.732 nan 8.270 nan 0.000 0.457 86 E N 1.669 121.875 120.200 0.010 0.000 2.413 86 E HA 0.003 4.356 4.350 0.006 0.000 0.263 86 E C 0.251 176.784 176.600 -0.112 0.000 1.015 86 E CA 0.445 56.680 56.400 -0.276 0.000 0.916 86 E CB 0.789 30.327 29.700 -0.271 0.000 0.947 86 E HN 0.517 nan 8.360 nan 0.000 0.440 87 T N -0.895 113.583 114.554 -0.128 0.000 2.897 87 T HA 0.314 4.668 4.350 0.006 0.000 0.278 87 T C 1.330 175.994 174.700 -0.060 0.000 0.981 87 T CA -0.423 61.643 62.100 -0.057 0.000 0.973 87 T CB 1.451 70.297 68.868 -0.037 0.000 1.092 87 T HN 0.461 nan 8.240 nan 0.000 0.543 88 G N 0.103 108.884 108.800 -0.033 0.000 2.448 88 G HA2 -0.126 3.837 3.960 0.006 0.000 0.219 88 G HA3 -0.126 3.837 3.960 0.006 0.000 0.219 88 G C 1.515 176.395 174.900 -0.033 0.000 1.127 88 G CA 0.606 45.689 45.100 -0.028 0.000 0.766 88 G HN 0.684 nan 8.290 nan 0.000 0.552 89 S N -0.149 115.529 115.700 -0.037 0.000 2.561 89 S HA 0.123 4.597 4.470 0.006 0.000 0.225 89 S C 1.366 175.935 174.600 -0.051 0.000 0.977 89 S CA 0.020 58.199 58.200 -0.035 0.000 0.926 89 S CB 0.022 63.205 63.200 -0.028 0.000 0.769 89 S HN 0.304 nan 8.310 nan 0.000 0.533 90 S N 2.079 117.731 115.700 -0.080 0.000 2.516 90 S HA 0.292 4.765 4.470 0.006 0.000 0.282 90 S C -0.324 174.241 174.600 -0.059 0.000 1.286 90 S CA -0.126 58.009 58.200 -0.108 0.000 1.066 90 S CB 0.184 63.259 63.200 -0.209 0.000 0.884 90 S HN 0.368 nan 8.310 nan 0.000 0.491 91 K N 4.390 124.769 120.400 -0.034 0.000 2.651 91 K HA 0.118 4.442 4.320 0.006 0.000 0.259 91 K C -1.477 175.150 176.600 0.044 0.000 1.017 91 K CA -0.664 55.631 56.287 0.013 0.000 0.897 91 K CB 0.723 33.226 32.500 0.004 0.000 1.262 91 K HN 0.711 nan 8.250 nan 0.000 0.460 92 Y N 5.788 126.072 120.300 -0.027 0.000 2.805 92 Y HA 0.000 4.550 4.550 -0.000 0.000 0.337 92 Y C -1.457 174.439 175.900 -0.008 0.000 1.252 92 Y CA -0.300 57.793 58.100 -0.011 0.000 1.515 92 Y CB 0.803 39.261 38.460 -0.003 0.000 1.305 92 Y HN 0.487 nan 8.280 nan 0.000 0.600 93 P HA 0.112 nan 4.420 nan 0.000 0.253 93 P C -1.301 175.758 177.300 -0.402 0.000 1.459 93 P CA 0.240 62.710 63.100 -1.050 0.000 0.908 93 P CB -0.142 30.948 31.700 -1.016 0.000 1.470 94 N N -0.086 118.495 118.700 -0.199 0.000 3.012 94 N HA 0.170 4.913 4.740 0.006 0.000 0.270 94 N C -0.370 175.103 175.510 -0.062 0.000 1.469 94 N CA -0.361 52.626 53.050 -0.105 0.000 0.928 94 N CB 0.123 38.563 38.487 -0.078 0.000 1.219 94 N HN 0.083 nan 8.380 nan 0.000 0.492 95 c N 1.154 119.736 118.600 -0.031 0.000 2.657 95 c HA 0.729 5.302 4.570 0.006 0.000 0.404 95 c C 0.910 174.953 174.090 -0.078 0.000 1.291 95 c CA -0.510 55.791 56.329 -0.047 0.000 2.218 95 c CB -0.419 42.150 42.510 0.098 0.000 2.687 95 c HN 0.634 nan 8.230 nan 0.000 0.634 96 A N 1.700 124.359 122.820 -0.268 0.000 2.459 96 A HA 0.748 5.071 4.320 0.006 0.000 0.296 96 A C -1.608 175.753 177.584 -0.372 0.000 1.039 96 A CA -0.371 51.571 52.037 -0.159 0.000 0.698 96 A CB 0.699 19.646 19.000 -0.089 0.000 1.261 96 A HN 0.775 nan 8.150 nan 0.000 0.405 97 Y N 0.791 121.112 120.300 0.036 0.000 2.499 97 Y HA 0.571 5.124 4.550 0.005 0.000 0.347 97 Y C 0.300 176.233 175.900 0.055 0.000 0.987 97 Y CA -0.622 57.508 58.100 0.050 0.000 1.044 97 Y CB 2.256 40.756 38.460 0.066 0.000 1.245 97 Y HN 0.728 nan 8.280 nan 0.000 0.461 98 K N 1.081 121.607 120.400 0.211 0.000 2.143 98 K HA 0.472 4.795 4.320 0.006 0.000 0.272 98 K C -1.012 175.700 176.600 0.187 0.000 1.001 98 K CA -0.287 56.092 56.287 0.153 0.000 0.915 98 K CB 0.785 33.347 32.500 0.103 0.000 1.047 98 K HN 0.704 nan 8.250 nan 0.000 0.458 99 T N 3.029 117.676 114.554 0.155 0.000 2.772 99 T HA 0.245 4.598 4.350 0.006 0.000 0.288 99 T C -1.052 173.707 174.700 0.098 0.000 0.994 99 T CA -0.472 61.723 62.100 0.159 0.000 0.951 99 T CB 1.307 70.278 68.868 0.171 0.000 0.933 99 T HN 0.532 nan 8.240 nan 0.000 0.447 100 T N 3.827 118.434 114.554 0.089 0.000 2.833 100 T HA 0.396 4.750 4.350 0.006 0.000 0.297 100 T C -0.437 174.284 174.700 0.034 0.000 1.015 100 T CA -0.715 61.418 62.100 0.054 0.000 0.963 100 T CB 1.422 70.326 68.868 0.059 0.000 0.955 100 T HN 0.454 nan 8.240 nan 0.000 0.449 101 Q N 2.605 122.403 119.800 -0.003 0.000 2.256 101 Q HA 0.784 5.127 4.340 0.006 0.000 0.257 101 Q C -0.995 174.992 176.000 -0.022 0.000 0.936 101 Q CA -0.390 55.391 55.803 -0.037 0.000 0.903 101 Q CB 1.178 29.851 28.738 -0.108 0.000 1.263 101 Q HN 0.870 nan 8.270 nan 0.000 0.440 102 A N 3.721 126.536 122.820 -0.009 0.000 2.564 102 A HA 0.637 4.960 4.320 0.006 0.000 0.291 102 A C -1.546 176.038 177.584 0.001 0.000 1.102 102 A CA -1.025 51.010 52.037 -0.003 0.000 0.660 102 A CB 1.281 20.292 19.000 0.018 0.000 1.283 102 A HN 0.832 nan 8.150 nan 0.000 0.430 103 N N 0.492 119.189 118.700 -0.006 0.000 2.469 103 N HA 0.553 5.297 4.740 0.006 0.000 0.253 103 N C -0.988 174.504 175.510 -0.029 0.000 0.970 103 N CA -0.435 52.604 53.050 -0.019 0.000 0.940 103 N CB 1.284 39.752 38.487 -0.032 0.000 1.128 103 N HN 0.581 nan 8.380 nan 0.000 0.503 104 K N 0.494 120.877 120.400 -0.028 0.000 2.509 104 K HA 0.434 4.757 4.320 0.006 0.000 0.266 104 K C -1.353 175.197 176.600 -0.083 0.000 0.987 104 K CA -0.983 55.288 56.287 -0.026 0.000 0.868 104 K CB 1.227 33.773 32.500 0.078 0.000 1.421 104 K HN 0.360 nan 8.250 nan 0.000 0.444 105 H N 0.154 119.274 119.070 0.084 0.000 2.652 105 H HA 0.366 4.925 4.556 0.006 0.000 0.349 105 H C -0.364 175.016 175.328 0.087 0.000 1.099 105 H CA 0.073 56.168 56.048 0.079 0.000 1.417 105 H CB 1.050 30.846 29.762 0.057 0.000 1.457 105 H HN 0.674 nan 8.280 nan 0.000 0.568 106 A N 3.994 126.923 122.820 0.183 0.000 2.309 106 A HA 0.495 4.818 4.320 0.006 0.000 0.298 106 A C -0.307 177.252 177.584 -0.042 0.000 1.165 106 A CA -0.588 51.529 52.037 0.133 0.000 0.821 106 A CB 0.202 19.351 19.000 0.249 0.000 1.102 106 A HN 0.713 nan 8.150 nan 0.000 0.500 107 I N 3.534 123.919 120.570 -0.308 0.000 2.382 107 I HA 0.432 4.605 4.170 0.006 0.000 0.286 107 I C -0.371 175.480 176.117 -0.442 0.000 1.002 107 I CA -0.768 60.361 61.300 -0.284 0.000 1.135 107 I CB 1.729 39.589 38.000 -0.232 0.000 1.288 107 I HN 0.537 nan 8.210 nan 0.000 0.448 108 V N 2.844 122.625 119.914 -0.222 0.000 2.864 108 V HA 0.928 5.051 4.120 0.006 0.000 0.314 108 V C -0.050 175.996 176.094 -0.080 0.000 1.073 108 V CA -0.725 61.472 62.300 -0.171 0.000 0.956 108 V CB 1.746 33.479 31.823 -0.150 0.000 1.023 108 V HN 0.717 nan 8.190 nan 0.000 0.435 109 A N 1.919 124.711 122.820 -0.048 0.000 2.301 109 A HA 0.775 5.099 4.320 0.006 0.000 0.312 109 A C -0.108 177.396 177.584 -0.134 0.000 1.182 109 A CA -0.337 51.698 52.037 -0.003 0.000 0.826 109 A CB 0.512 19.583 19.000 0.117 0.000 1.134 109 A HN 1.164 nan 8.150 nan 0.000 0.501 110 c N 1.243 119.737 118.600 -0.176 0.000 2.493 110 c HA 0.908 5.482 4.570 0.006 0.000 0.326 110 c C -0.062 173.708 174.090 -0.533 0.000 1.200 110 c CA -0.406 55.590 56.329 -0.556 0.000 1.739 110 c CB 1.022 42.887 42.510 -1.075 0.000 2.300 110 c HN 1.010 nan 8.230 nan 0.000 0.500 111 E N 0.880 120.774 120.200 -0.510 0.000 2.401 111 E HA 0.575 4.929 4.350 0.006 0.000 0.280 111 E C -0.402 176.182 176.600 -0.027 0.000 1.039 111 E CA 0.030 56.360 56.400 -0.117 0.000 0.814 111 E CB 1.633 31.309 29.700 -0.039 0.000 1.275 111 E HN 1.668 nan 8.360 nan 0.000 0.448 112 G N 1.603 110.491 108.800 0.146 0.000 2.631 112 G HA2 -0.155 3.808 3.960 0.006 0.000 0.504 112 G HA3 -0.155 3.808 3.960 0.006 0.000 0.504 112 G C -1.218 173.766 174.900 0.140 0.000 1.306 112 G CA -0.298 44.862 45.100 0.101 0.000 0.897 112 G HN 0.815 nan 8.290 nan 0.000 0.520 113 N N 0.956 119.696 118.700 0.067 0.000 2.540 113 N HA 0.543 5.287 4.740 0.006 0.000 0.275 113 N C -1.773 173.752 175.510 0.026 0.000 1.053 113 N CA -1.126 51.953 53.050 0.049 0.000 0.876 113 N CB 1.339 39.841 38.487 0.025 0.000 1.284 113 N HN 0.699 nan 8.380 nan 0.000 0.518 114 P HA -0.007 nan 4.420 nan 0.000 0.269 114 P C -1.213 176.127 177.300 0.068 0.000 1.215 114 P CA -0.004 63.117 63.100 0.035 0.000 0.780 114 P CB 0.666 32.371 31.700 0.009 0.000 0.898 115 Y N 2.626 122.875 120.300 -0.085 0.000 2.556 115 Y HA 0.350 4.904 4.550 0.006 0.000 0.352 115 Y C 0.118 175.927 175.900 -0.152 0.000 1.006 115 Y CA -0.382 57.651 58.100 -0.112 0.000 1.277 115 Y CB -0.199 38.187 38.460 -0.122 0.000 1.136 115 Y HN 0.258 nan 8.280 nan 0.000 0.523 116 V N 3.831 123.552 119.914 -0.321 0.000 3.141 116 V HA 0.763 4.886 4.120 0.006 0.000 0.312 116 V C -2.941 172.861 176.094 -0.487 0.000 1.157 116 V CA -3.408 58.686 62.300 -0.343 0.000 1.041 116 V CB 1.941 33.643 31.823 -0.202 0.000 1.071 116 V HN 0.453 nan 8.190 nan 0.000 0.441 117 P HA 0.317 nan 4.420 nan 0.000 0.271 117 P C 0.414 177.253 177.300 -0.768 0.000 1.216 117 P CA 0.267 62.840 63.100 -0.877 0.000 0.771 117 P CB 1.058 31.801 31.700 -1.594 0.000 0.864 118 V N -0.447 119.157 119.914 -0.518 0.000 3.485 118 V HA 0.393 4.517 4.120 0.006 0.000 0.280 118 V C -0.062 175.837 176.094 -0.325 0.000 1.495 118 V CA 0.311 62.399 62.300 -0.354 0.000 1.018 118 V CB -0.881 30.690 31.823 -0.420 0.000 0.818 118 V HN 0.460 nan 8.190 nan 0.000 0.436 119 H N -0.713 118.457 119.070 0.168 0.000 3.046 119 H HA 0.589 5.148 4.556 0.005 0.000 0.363 119 H C -1.910 173.587 175.328 0.281 0.000 1.203 119 H CA -0.451 55.766 56.048 0.282 0.000 1.169 119 H CB 2.472 32.302 29.762 0.113 0.000 1.851 119 H HN 0.200 nan 8.280 nan 0.000 0.546 120 F N 1.839 121.898 119.950 0.183 0.000 2.385 120 F HA 0.170 4.700 4.527 0.006 0.000 0.360 120 F C 0.534 176.315 175.800 -0.032 0.000 1.122 120 F CA -0.243 57.716 58.000 -0.069 0.000 1.090 120 F CB 0.995 39.570 39.000 -0.708 0.000 1.150 120 F HN 0.652 nan 8.300 nan 0.000 0.472 121 D N 3.514 123.645 120.400 -0.447 0.000 2.262 121 D HA 0.395 5.039 4.640 0.006 0.000 0.212 121 D C -0.290 175.882 176.300 -0.213 0.000 0.964 121 D CA 1.109 54.968 54.000 -0.235 0.000 0.875 121 D CB 0.482 41.164 40.800 -0.197 0.000 0.996 121 D HN 0.620 nan 8.370 nan 0.000 0.497 122 A N -1.099 121.442 122.820 -0.465 0.000 2.522 122 A HA 0.539 4.862 4.320 0.006 0.000 0.291 122 A C -1.312 176.188 177.584 -0.140 0.000 1.039 122 A CA -0.299 51.662 52.037 -0.127 0.000 0.643 122 A CB 0.527 19.488 19.000 -0.065 0.000 1.310 122 A HN 0.167 nan 8.150 nan 0.000 0.436 123 S N -0.383 115.408 115.700 0.152 0.000 2.536 123 S HA 0.892 5.365 4.470 0.006 0.000 0.298 123 S C -0.568 174.109 174.600 0.128 0.000 1.083 123 S CA -0.521 57.794 58.200 0.192 0.000 0.995 123 S CB 1.536 64.910 63.200 0.291 0.000 1.058 123 S HN 1.565 nan 8.310 nan 0.000 0.488 124 V N 0.000 120.003 119.914 0.148 0.000 2.409 124 V HA 0.000 4.123 4.120 0.006 0.000 0.244 124 V CA 0.000 62.387 62.300 0.145 0.000 1.235 124 V CB 0.000 31.907 31.823 0.139 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556