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 1grw_1_D DATA FIRST_RESID 3 DATA SEQUENCE SVPPGDIQTQ PGTKIVFNAP YDDKHTYHIK VINSSARRIG YGIKTTNMKR DATA SEQUENCE LGVDPPCGVL DPKEAVLLAV SCDAFAFGQE DTNNDRITVE WTNTPDGAAK DATA SEQUENCE QFRREWFQGD GMVRRKNLPI EYNP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.593 174.600 -0.012 0.000 1.055 3 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 3 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 4 V N -0.212 119.697 119.914 -0.009 0.000 5.149 4 V HA 0.109 4.228 4.120 -0.001 0.000 0.365 4 V C -2.998 173.092 176.094 -0.006 0.000 0.607 4 V CA -0.374 61.924 62.300 -0.004 0.000 1.433 4 V CB -2.746 29.076 31.823 -0.001 0.000 1.723 4 V HN 0.898 nan 8.190 nan 0.000 0.491 5 P HA 0.469 nan 4.420 nan 0.000 0.271 5 P C -2.442 174.865 177.300 0.011 0.000 1.216 5 P CA -1.046 62.042 63.100 -0.018 0.000 0.776 5 P CB 0.224 31.913 31.700 -0.018 0.000 0.881 6 P HA 0.104 nan 4.420 nan 0.000 0.267 6 P C 0.807 178.222 177.300 0.192 0.000 1.205 6 P CA 0.353 63.509 63.100 0.093 0.000 0.765 6 P CB 0.222 31.897 31.700 -0.042 0.000 0.828 7 G N 2.857 111.805 108.800 0.247 0.000 2.631 7 G HA2 0.197 4.157 3.960 -0.001 0.000 0.271 7 G HA3 0.197 4.157 3.960 -0.001 0.000 0.271 7 G C -0.591 174.534 174.900 0.375 0.000 1.302 7 G CA -0.512 44.724 45.100 0.226 0.000 1.002 7 G HN 0.448 nan 8.290 nan 0.000 0.519 8 D N -0.806 119.730 120.400 0.226 0.000 2.277 8 D HA 0.483 5.123 4.640 -0.001 0.000 0.250 8 D C 0.701 176.988 176.300 -0.022 0.000 1.032 8 D CA -0.346 53.785 54.000 0.217 0.000 0.947 8 D CB 1.784 42.678 40.800 0.156 0.000 1.159 8 D HN 0.536 nan 8.370 nan 0.000 0.460 9 I N -2.773 117.669 120.570 -0.215 0.000 3.100 9 I HA 0.568 4.737 4.170 -0.001 0.000 0.312 9 I C -0.685 175.304 176.117 -0.214 0.000 1.063 9 I CA -1.105 59.973 61.300 -0.370 0.000 1.031 9 I CB 1.906 39.427 38.000 -0.799 0.000 1.243 9 I HN 0.251 nan 8.210 nan 0.000 0.483 10 Q N 2.087 121.767 119.800 -0.200 0.000 2.347 10 Q HA 0.581 4.920 4.340 -0.001 0.000 0.271 10 Q C -1.530 174.389 176.000 -0.134 0.000 1.064 10 Q CA -0.564 55.164 55.803 -0.124 0.000 0.800 10 Q CB 2.295 30.983 28.738 -0.084 0.000 1.304 10 Q HN 0.904 nan 8.270 nan 0.000 0.438 11 T N 0.711 115.204 114.554 -0.101 0.000 2.924 11 T HA 0.557 4.906 4.350 -0.001 0.000 0.291 11 T C -0.517 174.152 174.700 -0.052 0.000 1.045 11 T CA -0.805 61.241 62.100 -0.090 0.000 1.015 11 T CB 1.833 70.652 68.868 -0.081 0.000 1.103 11 T HN 0.652 nan 8.240 nan 0.000 0.496 12 Q N 1.746 121.524 119.800 -0.036 0.000 2.290 12 Q HA 0.419 4.758 4.340 -0.001 0.000 0.269 12 Q C -2.693 173.314 176.000 0.011 0.000 1.016 12 Q CA -2.088 53.708 55.803 -0.012 0.000 0.754 12 Q CB 2.459 31.192 28.738 -0.007 0.000 1.247 12 Q HN 0.503 nan 8.270 nan 0.000 0.451 13 P HA 0.041 nan 4.420 nan 0.000 0.272 13 P C 0.335 177.626 177.300 -0.015 0.000 1.230 13 P CA -0.059 63.042 63.100 0.002 0.000 0.788 13 P CB 0.813 32.516 31.700 0.005 0.000 0.949 14 G N -0.220 108.570 108.800 -0.017 0.000 2.777 14 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.211 14 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.211 14 G C 0.871 175.760 174.900 -0.018 0.000 1.149 14 G CA 0.492 45.580 45.100 -0.020 0.000 0.785 14 G HN 0.499 nan 8.290 nan 0.000 0.536 15 T N -0.886 113.655 114.554 -0.022 0.000 2.966 15 T HA 0.249 4.599 4.350 -0.001 0.000 0.254 15 T C 0.255 174.931 174.700 -0.039 0.000 0.961 15 T CA 0.398 62.483 62.100 -0.024 0.000 0.915 15 T CB 0.653 69.509 68.868 -0.021 0.000 1.186 15 T HN 0.596 nan 8.240 nan 0.000 0.505 16 K N 0.082 120.451 120.400 -0.053 0.000 2.772 16 K HA 0.539 4.859 4.320 -0.001 0.000 0.292 16 K C -2.120 174.416 176.600 -0.108 0.000 1.049 16 K CA -0.965 55.268 56.287 -0.091 0.000 0.846 16 K CB 0.781 33.225 32.500 -0.094 0.000 1.514 16 K HN 0.072 nan 8.250 nan 0.000 0.373 17 I N 1.440 121.896 120.570 -0.190 0.000 2.545 17 I HA 0.471 4.640 4.170 -0.001 0.000 0.292 17 I C -1.542 174.374 176.117 -0.335 0.000 1.040 17 I CA -1.104 60.078 61.300 -0.198 0.000 1.068 17 I CB 2.177 40.093 38.000 -0.141 0.000 1.251 17 I HN 0.484 nan 8.210 nan 0.000 0.424 18 V N 7.393 127.192 119.914 -0.192 0.000 2.417 18 V HA 0.412 4.531 4.120 -0.001 0.000 0.291 18 V C -0.712 175.339 176.094 -0.072 0.000 1.024 18 V CA -0.482 61.705 62.300 -0.189 0.000 0.861 18 V CB 1.288 33.075 31.823 -0.060 0.000 0.985 18 V HN 0.391 nan 8.190 nan 0.000 0.436 19 F N 3.763 123.483 119.950 -0.382 0.000 2.391 19 F HA 0.458 4.984 4.527 -0.001 0.000 0.359 19 F C 0.748 176.626 175.800 0.129 0.000 1.122 19 F CA -1.542 56.300 58.000 -0.263 0.000 1.120 19 F CB 0.575 39.434 39.000 -0.235 0.000 1.142 19 F HN 0.454 nan 8.300 nan 0.000 0.483 20 N N 2.127 120.994 118.700 0.279 0.000 2.514 20 N HA 0.404 5.143 4.740 -0.001 0.000 0.277 20 N C 0.189 175.582 175.510 -0.194 0.000 1.126 20 N CA -0.211 52.884 53.050 0.075 0.000 0.978 20 N CB 1.860 40.359 38.487 0.020 0.000 1.106 20 N HN 0.620 nan 8.380 nan 0.000 0.461 21 A N 3.245 125.763 122.820 -0.502 0.000 2.346 21 A HA 0.323 4.642 4.320 -0.001 0.000 0.255 21 A C -1.738 175.552 177.584 -0.489 0.000 1.113 21 A CA -0.712 50.680 52.037 -1.076 0.000 0.798 21 A CB -0.637 17.843 19.000 -0.867 0.000 1.073 21 A HN 0.509 nan 8.150 nan 0.000 0.502 22 P HA 0.178 nan 4.420 nan 0.000 0.272 22 P C -1.210 175.884 177.300 -0.343 0.000 1.230 22 P CA 0.289 63.162 63.100 -0.379 0.000 0.788 22 P CB 0.194 31.821 31.700 -0.121 0.000 0.949 23 Y N -0.251 120.071 120.300 0.038 0.000 2.722 23 Y HA 0.171 4.721 4.550 -0.000 0.000 0.314 23 Y C 0.751 176.659 175.900 0.014 0.000 1.008 23 Y CA -0.258 57.873 58.100 0.052 0.000 1.294 23 Y CB -0.274 37.937 38.460 -0.414 0.000 1.231 23 Y HN 0.202 nan 8.280 nan 0.000 0.558 24 D N -0.508 119.959 120.400 0.111 0.000 2.349 24 D HA 0.065 4.704 4.640 -0.001 0.000 0.214 24 D C 0.207 176.512 176.300 0.008 0.000 1.063 24 D CA 0.660 54.687 54.000 0.044 0.000 0.847 24 D CB 0.698 41.502 40.800 0.007 0.000 0.933 24 D HN 0.355 nan 8.370 nan 0.000 0.513 25 D N -0.669 119.709 120.400 -0.037 0.000 2.664 25 D HA 0.155 4.794 4.640 -0.001 0.000 0.292 25 D C -1.141 175.072 176.300 -0.147 0.000 1.214 25 D CA -0.699 53.219 54.000 -0.136 0.000 0.932 25 D CB 1.775 42.403 40.800 -0.286 0.000 1.420 25 D HN -0.342 nan 8.370 nan 0.000 0.471 26 K N 1.389 121.704 120.400 -0.140 0.000 2.219 26 K HA 0.162 4.481 4.320 -0.001 0.000 0.280 26 K C -0.602 175.904 176.600 -0.156 0.000 1.104 26 K CA -0.361 55.885 56.287 -0.068 0.000 0.925 26 K CB -0.076 32.409 32.500 -0.025 0.000 1.261 26 K HN 0.419 nan 8.250 nan 0.000 0.445 27 H N 1.787 120.871 119.070 0.023 0.000 2.615 27 H HA 0.119 4.674 4.556 -0.002 0.000 0.363 27 H C -0.295 174.925 175.328 -0.180 0.000 1.148 27 H CA 0.094 56.076 56.048 -0.110 0.000 1.401 27 H CB 1.541 31.236 29.762 -0.110 0.000 1.461 27 H HN 0.421 nan 8.280 nan 0.000 0.588 28 T N 3.882 118.320 114.554 -0.193 0.000 2.892 28 T HA 0.258 4.607 4.350 -0.001 0.000 0.311 28 T C -0.503 173.977 174.700 -0.366 0.000 1.033 28 T CA -0.575 61.401 62.100 -0.206 0.000 0.991 28 T CB -0.093 68.698 68.868 -0.128 0.000 0.981 28 T HN 0.295 nan 8.240 nan 0.000 0.457 29 Y N 1.436 121.595 120.300 -0.236 0.000 2.408 29 Y HA 0.588 5.137 4.550 -0.002 0.000 0.324 29 Y C 0.775 176.468 175.900 -0.345 0.000 1.302 29 Y CA -0.713 57.298 58.100 -0.149 0.000 1.384 29 Y CB 0.891 39.325 38.460 -0.044 0.000 1.367 29 Y HN 0.595 nan 8.280 nan 0.000 0.525 30 H N 0.119 119.306 119.070 0.196 0.000 2.771 30 H HA 0.595 5.150 4.556 -0.002 0.000 0.361 30 H C -1.304 174.084 175.328 0.100 0.000 1.108 30 H CA -0.574 55.539 56.048 0.107 0.000 1.201 30 H CB 1.570 31.364 29.762 0.054 0.000 1.681 30 H HN 0.400 nan 8.280 nan 0.000 0.534 31 I N 2.180 122.841 120.570 0.152 0.000 2.466 31 I HA 0.266 4.435 4.170 -0.001 0.000 0.289 31 I C -0.518 175.623 176.117 0.039 0.000 1.026 31 I CA -0.741 60.607 61.300 0.080 0.000 1.078 31 I CB 1.911 39.934 38.000 0.038 0.000 1.249 31 I HN 0.323 nan 8.210 nan 0.000 0.429 32 K N 5.226 125.634 120.400 0.014 0.000 2.172 32 K HA 0.639 4.959 4.320 -0.001 0.000 0.276 32 K C -1.305 175.245 176.600 -0.083 0.000 1.013 32 K CA -0.451 55.820 56.287 -0.027 0.000 0.913 32 K CB 1.474 33.961 32.500 -0.021 0.000 1.055 32 K HN 0.383 nan 8.250 nan 0.000 0.461 33 V N 6.399 126.230 119.914 -0.138 0.000 2.407 33 V HA 0.392 4.512 4.120 -0.001 0.000 0.291 33 V C -0.531 175.439 176.094 -0.207 0.000 1.018 33 V CA -0.771 61.397 62.300 -0.221 0.000 0.842 33 V CB 1.280 32.888 31.823 -0.358 0.000 0.996 33 V HN 0.657 nan 8.190 nan 0.000 0.426 34 I N 4.043 124.500 120.570 -0.190 0.000 2.404 34 I HA 0.404 4.573 4.170 -0.001 0.000 0.293 34 I C 0.165 176.170 176.117 -0.186 0.000 0.992 34 I CA -0.525 60.684 61.300 -0.151 0.000 1.149 34 I CB 1.707 39.645 38.000 -0.103 0.000 1.315 34 I HN 0.474 nan 8.210 nan 0.000 0.446 35 N N 3.859 122.470 118.700 -0.149 0.000 2.508 35 N HA 0.085 4.824 4.740 -0.001 0.000 0.253 35 N C 0.513 175.973 175.510 -0.083 0.000 1.145 35 N CA 0.090 53.058 53.050 -0.137 0.000 0.973 35 N CB 0.612 39.058 38.487 -0.069 0.000 1.305 35 N HN 0.569 nan 8.380 nan 0.000 0.506 36 S N 0.457 116.104 115.700 -0.089 0.000 2.522 36 S HA -0.053 4.416 4.470 -0.001 0.000 0.227 36 S C 1.055 175.646 174.600 -0.015 0.000 0.986 36 S CA -0.103 58.069 58.200 -0.046 0.000 0.929 36 S CB -0.331 62.844 63.200 -0.042 0.000 0.769 36 S HN 0.712 nan 8.310 nan 0.000 0.529 37 S N 1.632 117.330 115.700 -0.003 0.000 2.606 37 S HA 0.533 5.003 4.470 -0.001 0.000 0.257 37 S C 0.884 175.499 174.600 0.025 0.000 1.327 37 S CA -0.219 57.999 58.200 0.031 0.000 0.984 37 S CB 0.792 64.035 63.200 0.071 0.000 0.941 37 S HN 0.300 nan 8.310 nan 0.000 0.576 38 A N 0.378 123.216 122.820 0.031 0.000 2.345 38 A HA 0.351 4.670 4.320 -0.001 0.000 0.225 38 A C 0.685 178.285 177.584 0.025 0.000 1.243 38 A CA -0.445 51.606 52.037 0.023 0.000 0.875 38 A CB -0.177 18.834 19.000 0.019 0.000 0.929 38 A HN 0.615 nan 8.150 nan 0.000 0.502 39 R N 0.105 120.627 120.500 0.038 0.000 2.803 39 R HA 0.356 4.695 4.340 -0.001 0.000 0.276 39 R C -0.415 175.913 176.300 0.046 0.000 0.978 39 R CA -0.775 55.347 56.100 0.036 0.000 0.939 39 R CB 1.415 31.741 30.300 0.042 0.000 1.179 39 R HN 0.380 nan 8.270 nan 0.000 0.472 40 R N 3.257 123.776 120.500 0.032 0.000 2.442 40 R HA 0.228 4.568 4.340 -0.001 0.000 0.291 40 R C -0.008 176.330 176.300 0.064 0.000 1.069 40 R CA 0.032 56.158 56.100 0.044 0.000 1.022 40 R CB 0.182 30.492 30.300 0.017 0.000 0.976 40 R HN 0.646 nan 8.270 nan 0.000 0.443 41 I N 0.432 121.086 120.570 0.140 0.000 2.740 41 I HA 0.662 4.831 4.170 -0.001 0.000 0.303 41 I C -0.174 176.150 176.117 0.345 0.000 1.044 41 I CA -1.178 60.268 61.300 0.243 0.000 1.064 41 I CB 2.341 40.544 38.000 0.339 0.000 1.249 41 I HN 0.611 nan 8.210 nan 0.000 0.433 42 G N 3.566 112.647 108.800 0.470 0.000 2.356 42 G HA2 0.598 4.557 3.960 -0.001 0.000 0.322 42 G HA3 0.598 4.557 3.960 -0.001 0.000 0.322 42 G C -1.389 173.967 174.900 0.760 0.000 1.125 42 G CA -0.500 45.026 45.100 0.711 0.000 0.885 42 G HN 0.818 nan 8.290 nan 0.000 0.467 43 Y N -0.185 120.378 120.300 0.438 0.000 2.576 43 Y HA 0.843 5.392 4.550 -0.001 0.000 0.346 43 Y C 0.033 175.906 175.900 -0.045 0.000 1.018 43 Y CA -1.680 56.635 58.100 0.358 0.000 1.050 43 Y CB 1.704 40.303 38.460 0.232 0.000 1.280 43 Y HN 0.765 nan 8.280 nan 0.000 0.474 44 G N 2.444 111.463 108.800 0.364 0.000 2.571 44 G HA2 0.682 4.642 3.960 -0.001 0.000 0.304 44 G HA3 0.682 4.642 3.960 -0.001 0.000 0.304 44 G C -1.992 173.069 174.900 0.270 0.000 1.314 44 G CA -1.013 44.149 45.100 0.103 0.000 0.975 44 G HN 0.541 nan 8.290 nan 0.000 0.485 45 I N 0.734 121.400 120.570 0.160 0.000 2.465 45 I HA 0.529 4.698 4.170 -0.001 0.000 0.291 45 I C -0.160 176.020 176.117 0.104 0.000 1.014 45 I CA -0.954 60.435 61.300 0.149 0.000 1.093 45 I CB 1.729 39.806 38.000 0.129 0.000 1.267 45 I HN 0.378 nan 8.210 nan 0.000 0.431 46 K N 3.008 123.465 120.400 0.095 0.000 2.443 46 K HA 0.749 5.069 4.320 -0.001 0.000 0.251 46 K C -0.369 176.261 176.600 0.050 0.000 0.972 46 K CA -0.664 55.665 56.287 0.070 0.000 0.833 46 K CB 3.207 35.751 32.500 0.074 0.000 1.317 46 K HN 0.790 nan 8.250 nan 0.000 0.441 47 T N -2.783 111.793 114.554 0.036 0.000 2.887 47 T HA 0.253 4.603 4.350 -0.001 0.000 0.292 47 T C 0.819 175.527 174.700 0.012 0.000 1.087 47 T CA -0.582 61.531 62.100 0.022 0.000 1.009 47 T CB 1.448 70.332 68.868 0.026 0.000 1.203 47 T HN 0.613 nan 8.240 nan 0.000 0.518 48 T N -1.076 113.477 114.554 -0.001 0.000 3.107 48 T HA 0.254 4.603 4.350 -0.001 0.000 0.249 48 T C 0.558 175.251 174.700 -0.011 0.000 1.096 48 T CA -0.153 61.943 62.100 -0.007 0.000 1.012 48 T CB -0.320 68.539 68.868 -0.015 0.000 0.977 48 T HN 0.638 nan 8.240 nan 0.000 0.527 49 N N 0.643 119.338 118.700 -0.008 0.000 2.675 49 N HA 0.317 5.057 4.740 -0.001 0.000 0.254 49 N C 0.547 176.054 175.510 -0.005 0.000 1.224 49 N CA -0.247 52.793 53.050 -0.018 0.000 0.777 49 N CB 0.909 39.370 38.487 -0.042 0.000 1.256 49 N HN 0.198 nan 8.380 nan 0.000 0.531 50 M N 0.747 120.348 119.600 0.002 0.000 2.279 50 M HA -0.102 4.377 4.480 -0.001 0.000 0.264 50 M C 1.727 178.032 176.300 0.008 0.000 1.062 50 M CA 1.210 56.516 55.300 0.010 0.000 1.099 50 M CB 0.082 32.690 32.600 0.012 0.000 1.394 50 M HN 0.298 nan 8.290 nan 0.000 0.426 51 K N 0.434 120.833 120.400 -0.002 0.000 1.985 51 K HA -0.168 4.152 4.320 -0.001 0.000 0.210 51 K C 2.263 178.865 176.600 0.002 0.000 1.047 51 K CA 1.464 57.751 56.287 -0.000 0.000 0.932 51 K CB -0.190 32.306 32.500 -0.007 0.000 0.716 51 K HN 0.280 nan 8.250 nan 0.000 0.439 52 R N 0.596 121.084 120.500 -0.020 0.000 2.100 52 R HA 0.055 4.394 4.340 -0.001 0.000 0.220 52 R C 0.346 176.657 176.300 0.018 0.000 1.091 52 R CA 0.352 56.435 56.100 -0.028 0.000 0.986 52 R CB 0.159 30.364 30.300 -0.158 0.000 0.888 52 R HN 0.034 nan 8.270 nan 0.000 0.444 53 L N 0.194 121.435 121.223 0.029 0.000 2.344 53 L HA 0.569 4.908 4.340 -0.001 0.000 0.272 53 L C -0.004 176.898 176.870 0.054 0.000 1.035 53 L CA -0.798 54.084 54.840 0.071 0.000 0.807 53 L CB 2.019 44.129 42.059 0.085 0.000 1.237 53 L HN 0.135 nan 8.230 nan 0.000 0.442 54 G N 1.102 109.940 108.800 0.062 0.000 2.753 54 G HA2 0.603 4.563 3.960 -0.001 0.000 0.295 54 G HA3 0.603 4.563 3.960 -0.001 0.000 0.295 54 G C -1.675 173.251 174.900 0.044 0.000 1.437 54 G CA -0.310 44.816 45.100 0.044 0.000 1.094 54 G HN 0.287 nan 8.290 nan 0.000 0.540 55 V N 1.563 121.500 119.914 0.039 0.000 2.604 55 V HA 0.759 4.879 4.120 -0.001 0.000 0.305 55 V C -1.115 174.999 176.094 0.033 0.000 1.043 55 V CA -0.668 61.656 62.300 0.039 0.000 0.888 55 V CB 2.086 33.940 31.823 0.051 0.000 0.995 55 V HN 0.805 nan 8.190 nan 0.000 0.429 56 D N 4.583 125.003 120.400 0.033 0.000 2.891 56 D HA 0.437 5.076 4.640 -0.001 0.000 0.224 56 D C -2.946 173.387 176.300 0.056 0.000 1.321 56 D CA -1.238 52.784 54.000 0.037 0.000 0.929 56 D CB 3.143 43.958 40.800 0.025 0.000 1.551 56 D HN 0.304 nan 8.370 nan 0.000 0.574 57 P HA 0.301 nan 4.420 nan 0.000 0.274 57 P C -2.131 175.209 177.300 0.067 0.000 1.231 57 P CA -1.165 61.970 63.100 0.059 0.000 0.790 57 P CB 0.864 32.603 31.700 0.066 0.000 0.951 58 P HA 0.048 nan 4.420 nan 0.000 0.235 58 P C 0.016 177.248 177.300 -0.113 0.000 1.177 58 P CA 0.532 63.624 63.100 -0.013 0.000 0.785 58 P CB 0.089 31.770 31.700 -0.032 0.000 0.885 59 C N -3.343 115.789 119.300 -0.279 0.000 3.239 59 C HA 0.933 5.392 4.460 -0.001 0.000 0.329 59 C C -0.058 174.371 174.990 -0.935 0.000 1.252 59 C CA -0.296 58.234 59.018 -0.814 0.000 1.323 59 C CB 1.623 28.636 27.740 -1.212 0.000 1.663 59 C HN 0.363 nan 8.230 nan 0.000 0.487 60 G N 0.058 107.864 108.800 -1.656 0.000 2.561 60 G HA2 0.737 4.696 3.960 -0.001 0.000 0.310 60 G HA3 0.737 4.696 3.960 -0.001 0.000 0.310 60 G C -2.078 172.509 174.900 -0.523 0.000 1.292 60 G CA -0.176 44.375 45.100 -0.916 0.000 0.811 60 G HN 1.553 nan 8.290 nan 0.000 0.482 61 V N 0.252 120.178 119.914 0.018 0.000 2.760 61 V HA 0.658 4.777 4.120 -0.001 0.000 0.309 61 V C -1.291 174.972 176.094 0.281 0.000 1.077 61 V CA -0.734 61.714 62.300 0.247 0.000 0.910 61 V CB 1.878 33.867 31.823 0.276 0.000 1.008 61 V HN 0.591 nan 8.190 nan 0.000 0.424 62 L N 3.617 125.007 121.223 0.277 0.000 2.372 62 L HA 0.554 4.893 4.340 -0.001 0.000 0.274 62 L C 0.067 177.007 176.870 0.117 0.000 0.988 62 L CA -0.294 54.656 54.840 0.183 0.000 0.833 62 L CB 1.458 43.603 42.059 0.142 0.000 1.236 62 L HN 0.627 nan 8.230 nan 0.000 0.410 63 D N 4.492 124.943 120.400 0.085 0.000 2.354 63 D HA 0.126 4.765 4.640 -0.001 0.000 0.238 63 D C -2.167 174.156 176.300 0.039 0.000 1.250 63 D CA -0.818 53.216 54.000 0.057 0.000 0.911 63 D CB 0.634 41.461 40.800 0.044 0.000 1.163 63 D HN 0.221 nan 8.370 nan 0.000 0.456 64 P HA -0.040 nan 4.420 nan 0.000 0.264 64 P C 0.059 177.364 177.300 0.008 0.000 1.193 64 P CA 0.382 63.493 63.100 0.017 0.000 0.763 64 P CB 0.380 32.090 31.700 0.017 0.000 0.810 65 K N -0.787 119.611 120.400 -0.004 0.000 3.547 65 K HA -0.234 4.085 4.320 -0.001 0.000 0.309 65 K C 0.331 176.924 176.600 -0.012 0.000 1.324 65 K CA 1.031 57.310 56.287 -0.012 0.000 0.988 65 K CB -1.965 30.532 32.500 -0.006 0.000 1.261 65 K HN 0.635 nan 8.250 nan 0.000 0.444 66 E N 0.407 120.604 120.200 -0.005 0.000 2.349 66 E HA 0.517 4.866 4.350 -0.001 0.000 0.265 66 E C -0.457 176.132 176.600 -0.019 0.000 1.064 66 E CA 0.117 56.519 56.400 0.002 0.000 0.886 66 E CB 0.985 30.702 29.700 0.028 0.000 1.036 66 E HN 0.303 nan 8.360 nan 0.000 0.413 67 A N 2.871 125.681 122.820 -0.016 0.000 2.430 67 A HA 0.665 4.984 4.320 -0.001 0.000 0.300 67 A C -1.454 176.114 177.584 -0.027 0.000 1.124 67 A CA -0.688 51.324 52.037 -0.042 0.000 0.766 67 A CB 2.087 21.060 19.000 -0.046 0.000 1.328 67 A HN 0.427 nan 8.150 nan 0.000 0.424 68 V N 1.309 121.186 119.914 -0.062 0.000 2.760 68 V HA 0.623 4.742 4.120 -0.001 0.000 0.309 68 V C -1.679 174.396 176.094 -0.032 0.000 1.077 68 V CA -0.662 61.620 62.300 -0.030 0.000 0.910 68 V CB 1.724 33.539 31.823 -0.013 0.000 1.008 68 V HN 0.973 nan 8.190 nan 0.000 0.424 69 L N 7.142 128.374 121.223 0.016 0.000 2.257 69 L HA 0.585 4.924 4.340 -0.001 0.000 0.290 69 L C -0.552 176.374 176.870 0.094 0.000 1.044 69 L CA 0.279 55.149 54.840 0.050 0.000 0.810 69 L CB 0.887 42.979 42.059 0.054 0.000 1.193 69 L HN 0.616 nan 8.230 nan 0.000 0.425 70 L N 4.651 125.920 121.223 0.077 0.000 2.357 70 L HA 0.695 5.035 4.340 -0.001 0.000 0.273 70 L C 0.275 177.184 176.870 0.065 0.000 1.080 70 L CA -0.643 54.239 54.840 0.071 0.000 0.803 70 L CB 1.349 43.423 42.059 0.026 0.000 1.174 70 L HN 0.730 nan 8.230 nan 0.000 0.443 71 A N 2.851 125.671 122.820 0.001 0.000 2.258 71 A HA 0.640 4.960 4.320 -0.001 0.000 0.316 71 A C -0.620 176.901 177.584 -0.105 0.000 1.279 71 A CA -0.465 51.458 52.037 -0.190 0.000 0.876 71 A CB 0.909 19.825 19.000 -0.140 0.000 1.170 71 A HN 0.398 nan 8.150 nan 0.000 0.520 72 V N 3.328 123.176 119.914 -0.109 0.000 2.350 72 V HA 0.486 4.606 4.120 -0.001 0.000 0.276 72 V C 0.401 176.510 176.094 0.026 0.000 1.028 72 V CA -0.297 62.022 62.300 0.032 0.000 0.860 72 V CB 1.063 32.977 31.823 0.151 0.000 0.990 72 V HN 0.967 nan 8.190 nan 0.000 0.453 73 S N 3.506 119.227 115.700 0.035 0.000 2.475 73 S HA 0.583 5.052 4.470 -0.001 0.000 0.298 73 S C -0.536 174.108 174.600 0.074 0.000 1.119 73 S CA -0.716 57.501 58.200 0.029 0.000 1.085 73 S CB 1.545 64.751 63.200 0.010 0.000 1.028 73 S HN 0.798 nan 8.310 nan 0.000 0.489 74 C N 3.700 123.046 119.300 0.078 0.000 2.316 74 C HA 0.508 4.967 4.460 -0.001 0.000 0.324 74 C C -0.030 175.076 174.990 0.194 0.000 1.226 74 C CA -0.578 58.527 59.018 0.145 0.000 1.450 74 C CB -0.587 27.219 27.740 0.110 0.000 2.123 74 C HN 0.993 nan 8.230 nan 0.000 0.454 75 D N 2.690 123.191 120.400 0.168 0.000 2.369 75 D HA 0.369 5.008 4.640 -0.001 0.000 0.241 75 D C 0.399 176.907 176.300 0.347 0.000 1.271 75 D CA 0.509 54.618 54.000 0.182 0.000 0.942 75 D CB 1.093 41.969 40.800 0.127 0.000 1.129 75 D HN 0.843 nan 8.370 nan 0.000 0.476 76 A N 0.538 123.522 122.820 0.273 0.000 2.401 76 A HA 0.505 4.824 4.320 -0.001 0.000 0.259 76 A C -0.568 177.262 177.584 0.409 0.000 1.103 76 A CA -0.150 52.079 52.037 0.319 0.000 0.789 76 A CB -0.313 18.779 19.000 0.153 0.000 1.035 76 A HN 0.430 nan 8.150 nan 0.000 0.491 77 F N -0.451 119.590 119.950 0.153 0.000 2.711 77 F HA 0.760 5.288 4.527 0.002 0.000 0.313 77 F C -0.204 175.673 175.800 0.130 0.000 1.141 77 F CA -1.291 56.766 58.000 0.096 0.000 0.941 77 F CB 1.204 40.227 39.000 0.037 0.000 1.349 77 F HN 0.684 nan 8.300 nan 0.000 0.464 78 A N 1.752 124.621 122.820 0.082 0.000 2.269 78 A HA 0.468 4.787 4.320 -0.001 0.000 0.302 78 A C 0.172 177.736 177.584 -0.033 0.000 1.266 78 A CA -0.427 51.606 52.037 -0.006 0.000 0.894 78 A CB -0.336 18.684 19.000 0.034 0.000 1.147 78 A HN 0.926 nan 8.150 nan 0.000 0.537 79 F N 3.354 123.175 119.950 -0.215 0.000 2.113 79 F HA 0.013 4.539 4.527 -0.002 0.000 0.297 79 F C 2.048 177.827 175.800 -0.035 0.000 1.103 79 F CA 2.449 60.352 58.000 -0.161 0.000 1.248 79 F CB -0.411 38.562 39.000 -0.045 0.000 0.999 79 F HN 0.551 nan 8.300 nan 0.000 0.475 80 G N -0.616 108.089 108.800 -0.158 0.000 2.418 80 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 80 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 80 G C 1.267 176.034 174.900 -0.222 0.000 1.158 80 G CA 0.447 45.415 45.100 -0.220 0.000 0.771 80 G HN 0.475 nan 8.290 nan 0.000 0.545 81 Q N 0.694 120.419 119.800 -0.125 0.000 2.476 81 Q HA 0.131 4.470 4.340 -0.001 0.000 0.215 81 Q C -0.033 175.924 176.000 -0.070 0.000 0.966 81 Q CA 0.459 56.217 55.803 -0.074 0.000 0.976 81 Q CB -0.063 28.665 28.738 -0.017 0.000 0.988 81 Q HN 0.603 nan 8.270 nan 0.000 0.526 82 E N -0.104 120.020 120.200 -0.128 0.000 2.435 82 E HA 0.096 4.445 4.350 -0.001 0.000 0.272 82 E C -1.353 175.150 176.600 -0.162 0.000 1.031 82 E CA -0.730 55.607 56.400 -0.106 0.000 0.872 82 E CB 0.749 30.423 29.700 -0.043 0.000 1.588 82 E HN -0.065 nan 8.360 nan 0.000 0.460 83 D N 0.998 121.316 120.400 -0.136 0.000 2.564 83 D HA 0.035 4.674 4.640 -0.001 0.000 0.226 83 D C 0.620 176.835 176.300 -0.141 0.000 1.149 83 D CA -0.204 53.721 54.000 -0.124 0.000 0.994 83 D CB 0.133 40.885 40.800 -0.079 0.000 1.029 83 D HN 0.440 nan 8.370 nan 0.000 0.517 84 T N -0.210 114.223 114.554 -0.200 0.000 3.160 84 T HA -0.080 4.269 4.350 -0.001 0.000 0.257 84 T C 1.013 175.742 174.700 0.049 0.000 1.147 84 T CA 0.178 62.150 62.100 -0.213 0.000 1.064 84 T CB -0.281 68.349 68.868 -0.397 0.000 0.949 84 T HN 0.353 nan 8.240 nan 0.000 0.526 85 N N 1.196 119.903 118.700 0.012 0.000 2.388 85 N HA 0.023 4.762 4.740 -0.001 0.000 0.176 85 N C 0.742 176.267 175.510 0.024 0.000 1.062 85 N CA 0.090 53.161 53.050 0.035 0.000 0.895 85 N CB -0.156 38.333 38.487 0.004 0.000 1.018 85 N HN 0.310 nan 8.380 nan 0.000 0.456 86 N N 0.827 119.533 118.700 0.009 0.000 2.187 86 N HA 0.081 4.820 4.740 -0.001 0.000 0.212 86 N C -0.758 174.747 175.510 -0.008 0.000 1.152 86 N CA -0.109 52.939 53.050 -0.004 0.000 0.872 86 N CB 0.513 38.991 38.487 -0.014 0.000 1.025 86 N HN 0.150 nan 8.380 nan 0.000 0.514 87 D N 2.028 122.434 120.400 0.009 0.000 2.382 87 D HA 0.182 4.821 4.640 -0.001 0.000 0.245 87 D C 0.952 177.202 176.300 -0.083 0.000 1.120 87 D CA 0.434 54.421 54.000 -0.022 0.000 0.890 87 D CB 1.148 41.962 40.800 0.024 0.000 1.201 87 D HN 0.223 nan 8.370 nan 0.000 0.433 88 R N 0.684 121.136 120.500 -0.080 0.000 2.741 88 R HA 0.503 4.842 4.340 -0.001 0.000 0.276 88 R C -1.755 174.510 176.300 -0.058 0.000 1.028 88 R CA -0.766 55.278 56.100 -0.094 0.000 0.865 88 R CB 0.403 30.664 30.300 -0.065 0.000 1.268 88 R HN 0.321 nan 8.270 nan 0.000 0.475 89 I N 1.335 121.874 120.570 -0.052 0.000 2.406 89 I HA 0.322 4.492 4.170 -0.001 0.000 0.290 89 I C -0.518 175.608 176.117 0.015 0.000 0.999 89 I CA -0.756 60.538 61.300 -0.011 0.000 1.124 89 I CB 2.450 40.443 38.000 -0.013 0.000 1.289 89 I HN 0.554 nan 8.210 nan 0.000 0.441 90 T N 5.620 120.200 114.554 0.043 0.000 2.779 90 T HA 0.440 4.789 4.350 -0.001 0.000 0.280 90 T C -0.282 174.490 174.700 0.120 0.000 0.987 90 T CA -0.483 61.661 62.100 0.072 0.000 0.966 90 T CB 1.676 70.580 68.868 0.060 0.000 0.933 90 T HN 0.146 nan 8.240 nan 0.000 0.442 91 V N 3.713 123.728 119.914 0.167 0.000 2.347 91 V HA 0.397 4.516 4.120 -0.001 0.000 0.280 91 V C 0.258 176.610 176.094 0.431 0.000 1.021 91 V CA -0.705 61.746 62.300 0.253 0.000 0.847 91 V CB 1.173 33.096 31.823 0.167 0.000 0.990 91 V HN 0.852 nan 8.190 nan 0.000 0.444 92 E N 5.118 125.569 120.200 0.418 0.000 2.179 92 E HA 0.607 4.956 4.350 -0.001 0.000 0.275 92 E C -1.358 175.583 176.600 0.567 0.000 0.945 92 E CA -0.723 55.854 56.400 0.295 0.000 0.792 92 E CB 1.686 31.450 29.700 0.107 0.000 1.125 92 E HN 0.719 nan 8.360 nan 0.000 0.397 93 W N 1.838 123.220 121.300 0.137 0.000 3.137 93 W HA 0.629 5.288 4.660 -0.001 0.000 0.324 93 W C -1.598 175.051 176.519 0.218 0.000 1.253 93 W CA -0.779 56.758 57.345 0.320 0.000 1.183 93 W CB 1.240 30.876 29.460 0.293 0.000 1.424 93 W HN 0.350 nan 8.180 nan 0.000 0.566 94 T N 1.889 116.735 114.554 0.487 0.000 2.894 94 T HA 0.327 4.676 4.350 -0.001 0.000 0.309 94 T C -1.145 173.716 174.700 0.269 0.000 1.208 94 T CA -0.752 61.502 62.100 0.257 0.000 1.016 94 T CB 0.898 69.942 68.868 0.294 0.000 1.192 94 T HN 0.516 nan 8.240 nan 0.000 0.491 95 N N 2.705 121.480 118.700 0.125 0.000 2.454 95 N HA 0.149 4.889 4.740 -0.001 0.000 0.260 95 N C 0.274 175.703 175.510 -0.135 0.000 1.218 95 N CA 0.168 53.241 53.050 0.038 0.000 0.904 95 N CB 0.863 39.353 38.487 0.004 0.000 1.065 95 N HN 0.758 nan 8.380 nan 0.000 0.462 96 T N 0.047 114.443 114.554 -0.263 0.000 2.928 96 T HA 0.222 4.571 4.350 -0.001 0.000 0.305 96 T C -2.279 172.104 174.700 -0.528 0.000 1.035 96 T CA -1.249 60.426 62.100 -0.707 0.000 1.145 96 T CB 0.282 68.756 68.868 -0.656 0.000 0.963 96 T HN 0.235 nan 8.240 nan 0.000 0.545 97 P HA 0.190 nan 4.420 nan 0.000 0.272 97 P C -0.308 176.861 177.300 -0.219 0.000 1.223 97 P CA -0.461 62.430 63.100 -0.348 0.000 0.784 97 P CB 0.293 31.815 31.700 -0.297 0.000 0.923 98 D N 1.451 121.777 120.400 -0.123 0.000 2.581 98 D HA 0.190 4.830 4.640 -0.001 0.000 0.238 98 D C 1.195 177.463 176.300 -0.053 0.000 1.145 98 D CA 1.619 55.575 54.000 -0.073 0.000 0.866 98 D CB -0.510 40.264 40.800 -0.045 0.000 1.151 98 D HN 0.688 nan 8.370 nan 0.000 0.500 99 G N 1.507 110.282 108.800 -0.043 0.000 2.462 99 G HA2 0.119 4.078 3.960 -0.001 0.000 0.283 99 G HA3 0.119 4.078 3.960 -0.001 0.000 0.283 99 G C -0.056 174.846 174.900 0.002 0.000 1.043 99 G CA 0.090 45.181 45.100 -0.015 0.000 1.300 99 G HN 0.782 nan 8.290 nan 0.000 0.518 100 A N 0.242 123.060 122.820 -0.004 0.000 2.454 100 A HA 1.112 5.431 4.320 -0.001 0.000 0.302 100 A C 0.425 178.062 177.584 0.088 0.000 1.079 100 A CA 0.381 52.461 52.037 0.072 0.000 0.731 100 A CB 1.558 20.568 19.000 0.016 0.000 1.299 100 A HN 2.260 nan 8.150 nan 0.000 0.413 101 A N 0.494 123.401 122.820 0.145 0.000 2.240 101 A HA 0.621 4.940 4.320 -0.001 0.000 0.292 101 A C 0.479 178.171 177.584 0.179 0.000 1.121 101 A CA -0.406 51.702 52.037 0.118 0.000 0.851 101 A CB 0.312 19.368 19.000 0.094 0.000 1.167 101 A HN 0.759 nan 8.150 nan 0.000 0.503 102 K N 0.311 120.796 120.400 0.141 0.000 3.006 102 K HA 0.133 4.452 4.320 -0.001 0.000 0.262 102 K C -0.255 176.445 176.600 0.167 0.000 1.289 102 K CA 0.215 56.603 56.287 0.168 0.000 1.245 102 K CB -0.417 32.150 32.500 0.112 0.000 1.614 102 K HN 0.591 nan 8.250 nan 0.000 0.322 103 Q N 1.741 121.660 119.800 0.198 0.000 2.274 103 Q HA 0.159 4.498 4.340 -0.001 0.000 0.268 103 Q C -1.219 174.771 176.000 -0.017 0.000 1.015 103 Q CA -0.809 55.047 55.803 0.089 0.000 0.775 103 Q CB 0.931 29.683 28.738 0.023 0.000 1.256 103 Q HN 0.267 nan 8.270 nan 0.000 0.442 104 F N 3.019 122.819 119.950 -0.250 0.000 2.595 104 F HA 0.142 4.669 4.527 -0.001 0.000 0.359 104 F C -0.349 174.930 175.800 -0.869 0.000 1.147 104 F CA 0.870 58.492 58.000 -0.630 0.000 1.341 104 F CB 0.495 39.226 39.000 -0.448 0.000 1.104 104 F HN 0.477 nan 8.300 nan 0.000 0.603 105 R N 5.463 124.610 120.500 -2.255 0.000 2.538 105 R HA 0.275 4.614 4.340 -0.001 0.000 0.292 105 R C 0.873 176.058 176.300 -1.858 0.000 1.008 105 R CA -0.840 54.241 56.100 -1.699 0.000 0.896 105 R CB 1.764 31.188 30.300 -1.460 0.000 1.187 105 R HN 0.739 nan 8.270 nan 0.000 0.440 106 R N 1.168 121.062 120.500 -1.009 0.000 2.193 106 R HA -0.160 4.179 4.340 -0.001 0.000 0.229 106 R C 0.727 176.742 176.300 -0.475 0.000 1.110 106 R CA 1.336 57.058 56.100 -0.630 0.000 0.988 106 R CB 0.191 30.356 30.300 -0.226 0.000 0.871 106 R HN 0.507 nan 8.270 nan 0.000 0.458 107 E N -0.277 119.646 120.200 -0.461 0.000 2.153 107 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 107 E C 1.365 177.943 176.600 -0.037 0.000 0.988 107 E CA 0.764 57.041 56.400 -0.205 0.000 0.811 107 E CB -0.400 29.207 29.700 -0.156 0.000 0.746 107 E HN 0.379 nan 8.360 nan 0.000 0.466 108 W N -0.312 120.839 121.300 -0.248 0.000 2.424 108 W HA -0.054 4.605 4.660 -0.001 0.000 0.264 108 W C 1.033 177.677 176.519 0.208 0.000 1.229 108 W CA 0.417 57.709 57.345 -0.088 0.000 1.208 108 W CB -0.700 28.657 29.460 -0.171 0.000 1.127 108 W HN 0.063 nan 8.180 nan 0.000 0.588 109 F N -0.186 119.846 119.950 0.136 0.000 2.727 109 F HA 0.064 4.590 4.527 -0.002 0.000 0.302 109 F C 1.936 177.773 175.800 0.062 0.000 1.097 109 F CA 0.288 58.355 58.000 0.112 0.000 1.330 109 F CB -0.800 38.276 39.000 0.126 0.000 1.084 109 F HN 0.032 nan 8.300 nan 0.000 0.578 110 Q N -0.629 119.311 119.800 0.234 0.000 2.387 110 Q HA 0.215 4.554 4.340 -0.001 0.000 0.212 110 Q C 1.666 177.723 176.000 0.094 0.000 0.925 110 Q CA 0.377 56.256 55.803 0.127 0.000 0.901 110 Q CB -0.049 28.736 28.738 0.078 0.000 1.020 110 Q HN 0.260 nan 8.270 nan 0.000 0.545 111 G N 0.994 109.857 108.800 0.105 0.000 2.683 111 G HA2 0.012 3.971 3.960 -0.001 0.000 0.260 111 G HA3 0.012 3.971 3.960 -0.001 0.000 0.260 111 G C -0.568 174.369 174.900 0.061 0.000 1.238 111 G CA -0.532 44.613 45.100 0.074 0.000 0.934 111 G HN 0.024 nan 8.290 nan 0.000 0.534 112 D N -0.190 120.233 120.400 0.039 0.000 2.506 112 D HA 0.447 5.086 4.640 -0.001 0.000 0.234 112 D C 0.865 177.180 176.300 0.025 0.000 1.143 112 D CA 1.943 55.958 54.000 0.024 0.000 0.871 112 D CB 0.929 41.738 40.800 0.014 0.000 1.190 112 D HN 0.844 nan 8.370 nan 0.000 0.459 113 G N 0.338 109.144 108.800 0.010 0.000 2.350 113 G HA2 0.204 4.164 3.960 -0.001 0.000 0.282 113 G HA3 0.204 4.164 3.960 -0.001 0.000 0.282 113 G C -1.344 173.543 174.900 -0.022 0.000 1.314 113 G CA -0.944 44.157 45.100 0.001 0.000 0.915 113 G HN 0.369 nan 8.290 nan 0.000 0.499 114 M N 0.337 119.914 119.600 -0.039 0.000 2.321 114 M HA 0.614 5.093 4.480 -0.001 0.000 0.315 114 M C -0.558 175.658 176.300 -0.142 0.000 1.052 114 M CA -0.880 54.367 55.300 -0.087 0.000 0.936 114 M CB 2.335 34.882 32.600 -0.088 0.000 1.639 114 M HN 0.359 nan 8.290 nan 0.000 0.433 115 V N 3.075 122.855 119.914 -0.223 0.000 2.581 115 V HA 0.575 4.694 4.120 -0.001 0.000 0.303 115 V C -0.427 175.396 176.094 -0.452 0.000 1.041 115 V CA -0.685 61.389 62.300 -0.376 0.000 0.907 115 V CB 2.160 33.698 31.823 -0.475 0.000 0.994 115 V HN 0.785 nan 8.190 nan 0.000 0.442 116 R N 3.329 123.400 120.500 -0.715 0.000 2.637 116 R HA 0.712 5.051 4.340 -0.001 0.000 0.291 116 R C -0.831 174.864 176.300 -1.008 0.000 0.963 116 R CA -0.748 54.781 56.100 -0.952 0.000 0.901 116 R CB 1.664 31.129 30.300 -1.391 0.000 1.160 116 R HN 0.701 nan 8.270 nan 0.000 0.457 117 R N 2.213 122.362 120.500 -0.586 0.000 2.686 117 R HA 0.334 4.673 4.340 -0.001 0.000 0.283 117 R C -1.308 175.037 176.300 0.075 0.000 0.978 117 R CA -0.917 55.071 56.100 -0.187 0.000 0.897 117 R CB 2.419 32.654 30.300 -0.109 0.000 1.192 117 R HN 0.438 nan 8.270 nan 0.000 0.457 118 K N 2.482 123.064 120.400 0.303 0.000 2.507 118 K HA 0.314 4.633 4.320 -0.001 0.000 0.252 118 K C -1.114 175.566 176.600 0.134 0.000 0.943 118 K CA -0.626 55.810 56.287 0.248 0.000 0.808 118 K CB 1.212 33.897 32.500 0.308 0.000 1.142 118 K HN 0.518 nan 8.250 nan 0.000 0.426 119 N N 4.235 122.977 118.700 0.070 0.000 2.509 119 N HA 0.341 5.080 4.740 -0.001 0.000 0.287 119 N C -0.830 174.685 175.510 0.008 0.000 1.121 119 N CA -0.327 52.742 53.050 0.032 0.000 0.977 119 N CB 1.371 39.863 38.487 0.009 0.000 1.167 119 N HN 0.477 nan 8.380 nan 0.000 0.476 120 L N 2.984 124.197 121.223 -0.017 0.000 2.454 120 L HA 0.341 4.680 4.340 -0.001 0.000 0.258 120 L C -2.440 174.372 176.870 -0.096 0.000 1.025 120 L CA -1.736 53.074 54.840 -0.050 0.000 0.901 120 L CB 1.844 43.874 42.059 -0.048 0.000 1.210 120 L HN 0.176 nan 8.230 nan 0.000 0.457 121 P HA 0.035 nan 4.420 nan 0.000 0.266 121 P C -0.543 176.610 177.300 -0.245 0.000 1.195 121 P CA -0.018 63.001 63.100 -0.136 0.000 0.768 121 P CB 0.544 32.185 31.700 -0.099 0.000 0.838 122 I N 2.742 123.108 120.570 -0.341 0.000 2.312 122 I HA 0.242 4.411 4.170 -0.001 0.000 0.291 122 I C 0.811 176.575 176.117 -0.589 0.000 1.031 122 I CA -0.136 60.771 61.300 -0.656 0.000 1.293 122 I CB 0.118 37.595 38.000 -0.871 0.000 1.403 122 I HN 0.415 nan 8.210 nan 0.000 0.484 123 E N 6.580 126.425 120.200 -0.592 0.000 2.145 123 E HA 0.338 4.688 4.350 -0.001 0.000 0.270 123 E C -1.552 174.834 176.600 -0.356 0.000 0.906 123 E CA -0.597 55.608 56.400 -0.325 0.000 0.761 123 E CB 1.101 30.697 29.700 -0.173 0.000 1.116 123 E HN 0.353 nan 8.360 nan 0.000 0.408 124 Y N 3.065 123.378 120.300 0.023 0.000 2.313 124 Y HA 0.201 4.750 4.550 -0.002 0.000 0.332 124 Y C 0.382 176.356 175.900 0.124 0.000 1.071 124 Y CA -0.646 57.543 58.100 0.149 0.000 1.169 124 Y CB 0.945 39.576 38.460 0.285 0.000 1.192 124 Y HN 0.477 nan 8.280 nan 0.000 0.487 125 N N 5.616 124.468 118.700 0.253 0.000 2.706 125 N HA 0.334 5.073 4.740 -0.001 0.000 0.240 125 N C -3.015 172.509 175.510 0.023 0.000 1.039 125 N CA -2.118 50.994 53.050 0.104 0.000 0.888 125 N CB 1.114 39.637 38.487 0.061 0.000 1.128 125 N HN 0.211 nan 8.380 nan 0.000 0.512 126 P HA 0.000 nan 4.420 nan 0.000 0.216 126 P CA 0.000 62.914 63.100 -0.311 0.000 0.800 126 P CB 0.000 31.287 31.700 -0.688 0.000 0.726