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 1msp_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVPPGDINTQ PSQKIVFNAP YDDKHTYHIK ITNAGGRRIG WAIKTTNMRR DATA SEQUENCE LSVDPPCGVL DPKEKVLMAV SCDTFNAATE DLNNDRITIE WTNTPDGAAK DATA SEQUENCE QFRREWFQGD GMVRRKNLPI EYNL 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 0.000 174.594 174.600 -0.010 0.000 1.055 3 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 3 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 4 V N -0.682 119.226 119.914 -0.010 0.000 2.656 4 V HA 0.867 5.067 4.120 0.133 0.000 0.307 4 V C -2.922 173.164 176.094 -0.012 0.000 1.051 4 V CA -2.367 59.928 62.300 -0.007 0.000 0.893 4 V CB 1.061 32.885 31.823 0.002 0.000 0.999 4 V HN 0.768 nan 8.190 nan 0.000 0.426 5 P HA 0.387 nan 4.420 nan 0.000 0.271 5 P C -2.706 174.590 177.300 -0.006 0.000 1.216 5 P CA -1.209 61.872 63.100 -0.031 0.000 0.771 5 P CB -0.211 31.469 31.700 -0.034 0.000 0.864 6 P HA 0.085 nan 4.420 nan 0.000 0.269 6 P C 0.720 178.112 177.300 0.154 0.000 1.209 6 P CA 0.232 63.368 63.100 0.060 0.000 0.776 6 P CB 0.430 32.107 31.700 -0.038 0.000 0.876 7 G N 1.760 110.700 108.800 0.233 0.000 2.570 7 G HA2 0.247 4.287 3.960 0.133 0.000 0.276 7 G HA3 0.247 4.287 3.960 0.133 0.000 0.276 7 G C -0.743 174.390 174.900 0.389 0.000 1.346 7 G CA -0.576 44.660 45.100 0.226 0.000 1.034 7 G HN 0.498 nan 8.290 nan 0.000 0.512 8 D N -1.099 119.443 120.400 0.236 0.000 2.294 8 D HA 0.467 5.187 4.640 0.133 0.000 0.250 8 D C 0.393 176.690 176.300 -0.006 0.000 1.058 8 D CA -0.432 53.702 54.000 0.223 0.000 0.950 8 D CB 1.718 42.602 40.800 0.139 0.000 1.158 8 D HN 0.583 nan 8.370 nan 0.000 0.453 9 I N -2.277 118.167 120.570 -0.210 0.000 2.693 9 I HA 0.572 4.822 4.170 0.133 0.000 0.303 9 I C -1.045 174.916 176.117 -0.260 0.000 1.025 9 I CA -0.990 60.062 61.300 -0.413 0.000 1.086 9 I CB 1.853 39.338 38.000 -0.857 0.000 1.268 9 I HN 0.045 nan 8.210 nan 0.000 0.440 10 N N 3.071 121.635 118.700 -0.227 0.000 2.372 10 N HA 0.496 5.316 4.740 0.133 0.000 0.285 10 N C -0.766 174.639 175.510 -0.176 0.000 1.008 10 N CA -0.264 52.693 53.050 -0.156 0.000 0.880 10 N CB 2.243 40.667 38.487 -0.105 0.000 1.239 10 N HN 0.895 nan 8.380 nan 0.000 0.484 11 T N -0.848 113.621 114.554 -0.142 0.000 2.940 11 T HA 0.587 5.017 4.350 0.133 0.000 0.288 11 T C -0.417 174.233 174.700 -0.083 0.000 1.045 11 T CA -0.774 61.245 62.100 -0.134 0.000 1.018 11 T CB 2.205 70.995 68.868 -0.131 0.000 1.151 11 T HN 0.314 nan 8.240 nan 0.000 0.529 12 Q N 1.247 121.007 119.800 -0.067 0.000 2.275 12 Q HA 0.379 4.799 4.340 0.133 0.000 0.258 12 Q C -2.807 173.186 176.000 -0.011 0.000 0.960 12 Q CA -2.010 53.772 55.803 -0.034 0.000 0.801 12 Q CB 2.512 31.231 28.738 -0.031 0.000 1.302 12 Q HN 0.527 nan 8.270 nan 0.000 0.433 13 P HA -0.063 nan 4.420 nan 0.000 0.268 13 P C 0.456 177.741 177.300 -0.026 0.000 1.208 13 P CA 0.251 63.348 63.100 -0.006 0.000 0.777 13 P CB 0.949 32.649 31.700 -0.001 0.000 0.875 14 S N 1.078 116.764 115.700 -0.024 0.000 2.461 14 S HA -0.097 4.453 4.470 0.133 0.000 0.228 14 S C 1.209 175.792 174.600 -0.027 0.000 1.005 14 S CA 0.750 58.932 58.200 -0.030 0.000 0.942 14 S CB -0.376 62.810 63.200 -0.022 0.000 0.776 14 S HN 0.562 nan 8.310 nan 0.000 0.514 15 Q N -0.115 119.669 119.800 -0.027 0.000 2.171 15 Q HA 0.301 4.721 4.340 0.133 0.000 0.250 15 Q C -0.431 175.543 176.000 -0.043 0.000 0.791 15 Q CA 0.063 55.849 55.803 -0.028 0.000 0.950 15 Q CB 0.966 29.691 28.738 -0.022 0.000 1.151 15 Q HN 0.727 nan 8.270 nan 0.000 0.480 16 K N -0.330 120.039 120.400 -0.052 0.000 2.680 16 K HA 0.537 4.936 4.320 0.133 0.000 0.295 16 K C -1.641 174.901 176.600 -0.097 0.000 1.052 16 K CA -0.801 55.435 56.287 -0.085 0.000 0.863 16 K CB 1.339 33.784 32.500 -0.093 0.000 1.549 16 K HN -0.021 nan 8.250 nan 0.000 0.391 17 I N 1.292 121.760 120.570 -0.171 0.000 2.607 17 I HA 0.477 4.727 4.170 0.133 0.000 0.290 17 I C -1.638 174.301 176.117 -0.296 0.000 1.129 17 I CA -1.103 60.091 61.300 -0.178 0.000 1.042 17 I CB 2.096 40.009 38.000 -0.145 0.000 1.242 17 I HN 0.506 nan 8.210 nan 0.000 0.421 18 V N 7.419 127.254 119.914 -0.131 0.000 2.417 18 V HA 0.463 4.663 4.120 0.133 0.000 0.291 18 V C -0.635 175.549 176.094 0.150 0.000 1.024 18 V CA -0.495 61.765 62.300 -0.067 0.000 0.861 18 V CB 1.469 33.315 31.823 0.039 0.000 0.985 18 V HN 0.400 nan 8.190 nan 0.000 0.436 19 F N 3.094 122.922 119.950 -0.204 0.000 2.420 19 F HA 0.524 5.130 4.527 0.132 0.000 0.342 19 F C 0.555 176.577 175.800 0.369 0.000 1.113 19 F CA -1.518 56.484 58.000 0.003 0.000 1.059 19 F CB 1.340 40.359 39.000 0.031 0.000 1.128 19 F HN 0.421 nan 8.300 nan 0.000 0.475 20 N N 1.492 120.541 118.700 0.581 0.000 2.399 20 N HA 0.525 5.345 4.740 0.133 0.000 0.295 20 N C -0.244 175.247 175.510 -0.031 0.000 1.048 20 N CA -0.335 52.891 53.050 0.294 0.000 0.886 20 N CB 2.284 40.892 38.487 0.202 0.000 1.185 20 N HN 0.676 nan 8.380 nan 0.000 0.487 21 A N 2.833 125.427 122.820 -0.377 0.000 2.429 21 A HA 0.298 4.698 4.320 0.133 0.000 0.242 21 A C -1.889 175.461 177.584 -0.391 0.000 1.088 21 A CA -0.543 50.975 52.037 -0.866 0.000 0.784 21 A CB -0.614 18.058 19.000 -0.546 0.000 1.038 21 A HN 0.477 nan 8.150 nan 0.000 0.501 22 P HA 0.267 nan 4.420 nan 0.000 0.278 22 P C -1.149 175.896 177.300 -0.424 0.000 1.238 22 P CA 0.042 62.903 63.100 -0.399 0.000 0.794 22 P CB 0.255 31.844 31.700 -0.185 0.000 0.955 23 Y N 0.949 121.176 120.300 -0.121 0.000 2.867 23 Y HA 0.153 4.783 4.550 0.133 0.000 0.351 23 Y C 0.540 176.329 175.900 -0.186 0.000 1.046 23 Y CA -0.499 57.472 58.100 -0.215 0.000 1.520 23 Y CB -0.778 37.291 38.460 -0.653 0.000 1.337 23 Y HN 0.359 nan 8.280 nan 0.000 0.525 24 D N -2.849 117.558 120.400 0.012 0.000 2.469 24 D HA 0.241 4.960 4.640 0.133 0.000 0.215 24 D C 0.299 176.618 176.300 0.032 0.000 1.154 24 D CA 0.347 54.352 54.000 0.009 0.000 0.832 24 D CB 0.153 40.943 40.800 -0.017 0.000 1.008 24 D HN 0.255 nan 8.370 nan 0.000 0.506 25 D N 0.371 120.804 120.400 0.054 0.000 2.490 25 D HA 0.412 5.132 4.640 0.133 0.000 0.232 25 D C -0.786 175.567 176.300 0.088 0.000 1.053 25 D CA -1.121 52.910 54.000 0.051 0.000 0.914 25 D CB 1.381 42.192 40.800 0.018 0.000 1.431 25 D HN 0.068 nan 8.370 nan 0.000 0.483 26 K N 0.170 120.611 120.400 0.067 0.000 2.262 26 K HA 0.465 4.865 4.320 0.133 0.000 0.288 26 K C -0.051 176.577 176.600 0.046 0.000 1.090 26 K CA -0.080 56.253 56.287 0.077 0.000 0.918 26 K CB -0.725 31.811 32.500 0.061 0.000 1.139 26 K HN 0.781 nan 8.250 nan 0.000 0.462 27 H N 2.405 121.515 119.070 0.067 0.000 2.782 27 H HA 0.201 4.837 4.556 0.133 0.000 0.285 27 H C -0.507 174.804 175.328 -0.029 0.000 1.093 27 H CA -0.515 55.532 56.048 -0.002 0.000 1.410 27 H CB 0.570 30.380 29.762 0.079 0.000 1.439 27 H HN 0.590 nan 8.280 nan 0.000 0.469 28 T N 4.631 119.134 114.554 -0.085 0.000 2.929 28 T HA 0.285 4.715 4.350 0.133 0.000 0.331 28 T C -0.349 174.327 174.700 -0.039 0.000 1.120 28 T CA -0.058 62.022 62.100 -0.034 0.000 0.973 28 T CB -0.911 67.944 68.868 -0.022 0.000 1.036 28 T HN 0.611 nan 8.240 nan 0.000 0.502 29 Y N 1.669 121.906 120.300 -0.105 0.000 2.330 29 Y HA 0.476 5.106 4.550 0.133 0.000 0.387 29 Y C 1.020 176.964 175.900 0.073 0.000 1.365 29 Y CA -0.611 57.511 58.100 0.038 0.000 1.828 29 Y CB 0.469 38.940 38.460 0.019 0.000 1.696 29 Y HN 0.535 nan 8.280 nan 0.000 0.616 30 H N -1.171 118.015 119.070 0.193 0.000 3.012 30 H HA 0.589 5.225 4.556 0.133 0.000 0.367 30 H C -1.215 174.161 175.328 0.079 0.000 1.211 30 H CA -0.695 55.412 56.048 0.098 0.000 1.139 30 H CB 1.524 31.313 29.762 0.045 0.000 1.838 30 H HN 0.337 nan 8.280 nan 0.000 0.550 31 I N 1.182 121.828 120.570 0.127 0.000 2.828 31 I HA 0.358 4.608 4.170 0.133 0.000 0.302 31 I C -0.694 175.421 176.117 -0.002 0.000 1.101 31 I CA -0.902 60.424 61.300 0.043 0.000 1.031 31 I CB 2.462 40.453 38.000 -0.015 0.000 1.231 31 I HN 0.268 nan 8.210 nan 0.000 0.427 32 K N 5.449 125.823 120.400 -0.043 0.000 2.323 32 K HA 0.672 5.072 4.320 0.133 0.000 0.259 32 K C -1.410 175.098 176.600 -0.152 0.000 0.947 32 K CA -0.546 55.694 56.287 -0.078 0.000 0.819 32 K CB 1.844 34.313 32.500 -0.052 0.000 1.109 32 K HN 0.461 nan 8.250 nan 0.000 0.429 33 I N 2.121 122.558 120.570 -0.223 0.000 2.509 33 I HA 0.300 4.550 4.170 0.133 0.000 0.293 33 I C -0.364 175.589 176.117 -0.273 0.000 1.020 33 I CA -0.678 60.429 61.300 -0.321 0.000 1.088 33 I CB 2.367 40.036 38.000 -0.551 0.000 1.267 33 I HN 0.448 nan 8.210 nan 0.000 0.430 34 T N 3.692 118.091 114.554 -0.258 0.000 2.886 34 T HA 0.243 4.672 4.350 0.133 0.000 0.292 34 T C -0.441 174.133 174.700 -0.210 0.000 1.012 34 T CA -0.602 61.383 62.100 -0.192 0.000 0.982 34 T CB 1.468 70.257 68.868 -0.132 0.000 1.018 34 T HN 0.444 nan 8.240 nan 0.000 0.451 35 N N 2.129 120.739 118.700 -0.151 0.000 2.439 35 N HA 0.328 5.148 4.740 0.133 0.000 0.243 35 N C 0.279 175.740 175.510 -0.081 0.000 1.088 35 N CA -0.584 52.389 53.050 -0.129 0.000 0.940 35 N CB 0.768 39.224 38.487 -0.052 0.000 1.180 35 N HN 0.711 nan 8.380 nan 0.000 0.505 36 A N 2.442 125.209 122.820 -0.088 0.000 2.476 36 A HA 0.440 4.840 4.320 0.133 0.000 0.263 36 A C 0.889 178.471 177.584 -0.003 0.000 1.342 36 A CA -0.132 51.879 52.037 -0.042 0.000 0.926 36 A CB -0.521 18.451 19.000 -0.046 0.000 1.019 36 A HN 0.604 nan 8.150 nan 0.000 0.515 37 G N -2.098 106.709 108.800 0.012 0.000 2.887 37 G HA2 0.458 4.497 3.960 0.133 0.000 0.277 37 G HA3 0.458 4.497 3.960 0.133 0.000 0.277 37 G C 0.770 175.690 174.900 0.033 0.000 1.346 37 G CA 0.082 45.208 45.100 0.043 0.000 1.058 37 G HN 0.382 nan 8.290 nan 0.000 0.535 38 G N -1.394 107.429 108.800 0.038 0.000 2.796 38 G HA2 0.266 4.306 3.960 0.133 0.000 0.210 38 G HA3 0.266 4.306 3.960 0.133 0.000 0.210 38 G C 0.685 175.601 174.900 0.028 0.000 1.146 38 G CA -0.161 44.956 45.100 0.028 0.000 0.779 38 G HN 0.524 nan 8.290 nan 0.000 0.535 39 R N -0.185 120.339 120.500 0.039 0.000 2.744 39 R HA 0.501 4.921 4.340 0.133 0.000 0.279 39 R C -0.342 175.984 176.300 0.043 0.000 0.977 39 R CA -1.007 55.111 56.100 0.031 0.000 0.906 39 R CB 1.765 32.077 30.300 0.019 0.000 1.197 39 R HN 0.076 nan 8.270 nan 0.000 0.463 40 R N 2.129 122.645 120.500 0.026 0.000 2.678 40 R HA 0.045 4.465 4.340 0.133 0.000 0.264 40 R C -0.286 176.041 176.300 0.044 0.000 0.995 40 R CA 0.578 56.698 56.100 0.033 0.000 1.098 40 R CB 0.219 30.520 30.300 0.001 0.000 0.949 40 R HN 0.678 nan 8.270 nan 0.000 0.422 41 I N -0.964 119.670 120.570 0.107 0.000 3.102 41 I HA 0.700 4.950 4.170 0.133 0.000 0.310 41 I C -0.547 175.734 176.117 0.273 0.000 1.246 41 I CA -1.123 60.291 61.300 0.189 0.000 0.979 41 I CB 2.418 40.616 38.000 0.329 0.000 1.267 41 I HN 0.612 nan 8.210 nan 0.000 0.451 42 G N 1.984 111.022 108.800 0.396 0.000 2.481 42 G HA2 0.761 4.801 3.960 0.133 0.000 0.315 42 G HA3 0.761 4.801 3.960 0.133 0.000 0.315 42 G C -1.732 173.542 174.900 0.623 0.000 1.231 42 G CA -0.672 44.761 45.100 0.555 0.000 0.968 42 G HN 0.968 nan 8.290 nan 0.000 0.482 43 W N -0.362 121.110 121.300 0.286 0.000 3.118 43 W HA 0.801 5.547 4.660 0.143 0.000 0.328 43 W C -1.018 175.373 176.519 -0.213 0.000 1.239 43 W CA -1.446 56.051 57.345 0.253 0.000 1.176 43 W CB 1.343 30.908 29.460 0.175 0.000 1.433 43 W HN 1.122 nan 8.180 nan 0.000 0.562 44 A N 2.363 125.280 122.820 0.161 0.000 2.587 44 A HA 0.793 5.193 4.320 0.133 0.000 0.293 44 A C -1.834 175.927 177.584 0.295 0.000 1.087 44 A CA -0.755 51.212 52.037 -0.117 0.000 0.692 44 A CB 1.922 20.764 19.000 -0.263 0.000 1.291 44 A HN 0.470 nan 8.150 nan 0.000 0.407 45 I N 0.564 121.261 120.570 0.211 0.000 2.693 45 I HA 0.605 4.855 4.170 0.133 0.000 0.303 45 I C -0.001 176.198 176.117 0.137 0.000 1.025 45 I CA -0.546 60.883 61.300 0.214 0.000 1.086 45 I CB 1.902 40.036 38.000 0.223 0.000 1.268 45 I HN 0.739 nan 8.210 nan 0.000 0.440 46 K N 1.871 122.341 120.400 0.116 0.000 2.498 46 K HA 0.603 5.003 4.320 0.133 0.000 0.254 46 K C -0.861 175.772 176.600 0.054 0.000 0.933 46 K CA -0.416 55.919 56.287 0.081 0.000 0.806 46 K CB 2.739 35.290 32.500 0.085 0.000 1.301 46 K HN 0.847 nan 8.250 nan 0.000 0.432 47 T N -1.751 112.825 114.554 0.036 0.000 2.916 47 T HA 0.225 4.654 4.350 0.133 0.000 0.292 47 T C 1.132 175.834 174.700 0.003 0.000 1.064 47 T CA -0.423 61.686 62.100 0.015 0.000 1.011 47 T CB 1.446 70.324 68.868 0.017 0.000 1.152 47 T HN 0.630 nan 8.240 nan 0.000 0.510 48 T N -0.803 113.741 114.554 -0.016 0.000 3.023 48 T HA 0.129 4.559 4.350 0.133 0.000 0.266 48 T C 0.629 175.316 174.700 -0.022 0.000 1.093 48 T CA 0.321 62.409 62.100 -0.020 0.000 1.129 48 T CB -0.313 68.536 68.868 -0.032 0.000 0.899 48 T HN 0.592 nan 8.240 nan 0.000 0.491 49 N N 0.406 119.092 118.700 -0.022 0.000 2.573 49 N HA 0.475 5.295 4.740 0.133 0.000 0.262 49 N C 1.040 176.545 175.510 -0.009 0.000 1.029 49 N CA 0.174 53.208 53.050 -0.027 0.000 0.882 49 N CB 1.489 39.943 38.487 -0.056 0.000 1.204 49 N HN 0.315 nan 8.380 nan 0.000 0.519 50 M N 1.696 121.294 119.600 -0.003 0.000 2.159 50 M HA -0.169 4.391 4.480 0.133 0.000 0.263 50 M C 2.410 178.715 176.300 0.008 0.000 1.063 50 M CA 1.634 56.938 55.300 0.007 0.000 1.110 50 M CB -1.101 nan 32.600 nan 0.000 1.374 50 M HN 0.471 nan 8.290 nan 0.000 0.411 51 R N 0.001 120.500 120.500 -0.001 0.000 2.056 51 R HA -0.005 4.415 4.340 0.133 0.000 0.227 51 R C 2.435 178.739 176.300 0.006 0.000 1.149 51 R CA 1.488 57.590 56.100 0.002 0.000 0.937 51 R CB -1.505 28.793 30.300 -0.004 0.000 0.835 51 R HN 0.898 nan 8.270 nan 0.000 0.430 52 R N 0.962 121.449 120.500 -0.021 0.000 2.066 52 R HA 0.051 4.471 4.340 0.133 0.000 0.232 52 R C 0.513 176.832 176.300 0.031 0.000 1.131 52 R CA 1.189 57.272 56.100 -0.028 0.000 0.955 52 R CB -0.442 29.759 30.300 -0.164 0.000 0.851 52 R HN 0.300 nan 8.270 nan 0.000 0.432 53 L N 0.920 122.163 121.223 0.034 0.000 2.399 53 L HA 0.313 4.733 4.340 0.133 0.000 0.266 53 L C 0.168 177.075 176.870 0.062 0.000 1.114 53 L CA -0.524 54.362 54.840 0.075 0.000 0.804 53 L CB 1.591 43.691 42.059 0.068 0.000 1.146 53 L HN 0.100 nan 8.230 nan 0.000 0.451 54 S N 1.293 117.038 115.700 0.076 0.000 2.537 54 S HA 0.835 5.385 4.470 0.133 0.000 0.270 54 S C -1.285 173.349 174.600 0.056 0.000 1.142 54 S CA -0.573 57.661 58.200 0.056 0.000 0.870 54 S CB 1.858 65.086 63.200 0.047 0.000 1.112 54 S HN 0.320 nan 8.310 nan 0.000 0.466 55 V N 2.433 122.376 119.914 0.048 0.000 3.007 55 V HA 0.799 4.999 4.120 0.133 0.000 0.311 55 V C -1.480 174.642 176.094 0.046 0.000 1.120 55 V CA -0.654 61.677 62.300 0.051 0.000 0.980 55 V CB 2.125 33.992 31.823 0.074 0.000 1.033 55 V HN 0.985 nan 8.190 nan 0.000 0.429 56 D N 2.711 123.137 120.400 0.044 0.000 2.804 56 D HA 0.507 5.227 4.640 0.133 0.000 0.209 56 D C -3.094 173.245 176.300 0.066 0.000 1.314 56 D CA -0.866 53.163 54.000 0.048 0.000 0.894 56 D CB 3.165 43.978 40.800 0.021 0.000 1.615 56 D HN 0.330 nan 8.370 nan 0.000 0.571 57 P HA 0.375 nan 4.420 nan 0.000 0.278 57 P C -2.215 175.182 177.300 0.161 0.000 1.258 57 P CA -1.310 61.857 63.100 0.113 0.000 0.811 57 P CB 0.779 32.560 31.700 0.134 0.000 1.063 58 P HA 0.089 nan 4.420 nan 0.000 0.239 58 P C -0.093 177.042 177.300 -0.275 0.000 1.188 58 P CA 0.510 63.600 63.100 -0.016 0.000 0.794 58 P CB 0.068 31.740 31.700 -0.046 0.000 0.937 59 C N -4.047 114.850 119.300 -0.672 0.000 3.295 59 C HA 0.931 5.471 4.460 0.133 0.000 0.341 59 C C -0.110 173.916 174.990 -1.608 0.000 1.418 59 C CA -0.198 57.910 59.018 -1.518 0.000 1.240 59 C CB 1.440 28.294 27.740 -1.477 0.000 1.562 59 C HN 0.443 nan 8.230 nan 0.000 0.457 60 G N -0.673 107.007 108.800 -1.867 0.000 2.323 60 G HA2 0.610 4.650 3.960 0.133 0.000 0.291 60 G HA3 0.610 4.650 3.960 0.133 0.000 0.291 60 G C -2.162 172.462 174.900 -0.460 0.000 1.278 60 G CA 0.173 44.786 45.100 -0.811 0.000 0.860 60 G HN 1.784 nan 8.290 nan 0.000 0.504 61 V N 0.267 120.236 119.914 0.092 0.000 2.686 61 V HA 0.709 4.908 4.120 0.133 0.000 0.306 61 V C -1.117 175.164 176.094 0.311 0.000 1.065 61 V CA -0.744 61.721 62.300 0.275 0.000 0.894 61 V CB 1.613 33.602 31.823 0.276 0.000 1.004 61 V HN 0.660 nan 8.190 nan 0.000 0.424 62 L N 3.739 125.145 121.223 0.306 0.000 2.356 62 L HA 0.589 5.009 4.340 0.133 0.000 0.277 62 L C 0.091 177.035 176.870 0.123 0.000 0.996 62 L CA -0.169 54.790 54.840 0.199 0.000 0.822 62 L CB 1.678 43.825 42.059 0.146 0.000 1.256 62 L HN 0.630 nan 8.230 nan 0.000 0.413 63 D N 4.140 124.592 120.400 0.086 0.000 2.377 63 D HA 0.242 4.962 4.640 0.133 0.000 0.245 63 D C -2.241 174.084 176.300 0.041 0.000 1.196 63 D CA -1.005 53.030 54.000 0.058 0.000 0.962 63 D CB 0.925 41.753 40.800 0.047 0.000 1.127 63 D HN 0.245 nan 8.370 nan 0.000 0.471 64 P HA -0.009 nan 4.420 nan 0.000 0.262 64 P C -0.220 177.084 177.300 0.007 0.000 1.182 64 P CA 0.330 63.441 63.100 0.018 0.000 0.761 64 P CB 0.354 32.065 31.700 0.018 0.000 0.795 65 K N -1.313 119.082 120.400 -0.008 0.000 3.500 65 K HA -0.223 4.176 4.320 0.133 0.000 0.313 65 K C 0.380 176.971 176.600 -0.016 0.000 1.338 65 K CA 1.120 57.397 56.287 -0.016 0.000 0.963 65 K CB -1.093 31.403 32.500 -0.007 0.000 1.267 65 K HN 0.606 nan 8.250 nan 0.000 0.448 66 E N 1.191 121.385 120.200 -0.010 0.000 2.318 66 E HA 0.287 4.717 4.350 0.133 0.000 0.265 66 E C -0.511 176.072 176.600 -0.028 0.000 1.069 66 E CA -0.576 55.823 56.400 -0.002 0.000 0.893 66 E CB 0.745 30.462 29.700 0.028 0.000 1.076 66 E HN 0.222 nan 8.360 nan 0.000 0.414 67 K N 0.496 120.881 120.400 -0.025 0.000 2.482 67 K HA 0.663 5.063 4.320 0.133 0.000 0.257 67 K C -1.620 174.954 176.600 -0.044 0.000 0.969 67 K CA -1.001 55.249 56.287 -0.061 0.000 0.842 67 K CB 2.228 34.690 32.500 -0.064 0.000 1.359 67 K HN 0.279 nan 8.250 nan 0.000 0.441 68 V N 2.171 122.029 119.914 -0.093 0.000 2.925 68 V HA 0.537 4.736 4.120 0.133 0.000 0.311 68 V C -1.824 174.225 176.094 -0.075 0.000 1.104 68 V CA -1.047 61.219 62.300 -0.056 0.000 0.954 68 V CB 2.025 33.826 31.823 -0.036 0.000 1.022 68 V HN 0.762 nan 8.190 nan 0.000 0.427 69 L N 6.810 128.031 121.223 -0.004 0.000 2.295 69 L HA 0.649 5.069 4.340 0.133 0.000 0.281 69 L C -0.293 176.613 176.870 0.061 0.000 1.018 69 L CA 0.021 54.882 54.840 0.035 0.000 0.841 69 L CB 1.156 43.264 42.059 0.081 0.000 1.218 69 L HN 0.837 nan 8.230 nan 0.000 0.424 70 M N 4.493 124.101 119.600 0.015 0.000 2.644 70 M HA 0.798 5.358 4.480 0.133 0.000 0.316 70 M C -1.098 175.153 176.300 -0.081 0.000 1.200 70 M CA -0.555 54.744 55.300 -0.001 0.000 0.944 70 M CB 2.007 34.594 32.600 -0.022 0.000 1.691 70 M HN 0.613 nan 8.290 nan 0.000 0.471 71 A N 3.680 126.420 122.820 -0.133 0.000 2.258 71 A HA 0.623 5.023 4.320 0.133 0.000 0.316 71 A C -1.025 176.495 177.584 -0.107 0.000 1.279 71 A CA -0.658 51.214 52.037 -0.274 0.000 0.876 71 A CB 0.445 19.235 19.000 -0.350 0.000 1.170 71 A HN 0.657 nan 8.150 nan 0.000 0.520 72 V N 2.640 122.519 119.914 -0.059 0.000 2.427 72 V HA 0.557 4.756 4.120 0.133 0.000 0.286 72 V C 0.388 176.523 176.094 0.069 0.000 1.034 72 V CA -0.302 62.035 62.300 0.062 0.000 0.893 72 V CB 1.161 33.081 31.823 0.162 0.000 0.982 72 V HN 0.893 nan 8.190 nan 0.000 0.452 73 S N 2.179 117.927 115.700 0.079 0.000 2.689 73 S HA 0.720 5.270 4.470 0.133 0.000 0.306 73 S C -0.778 173.885 174.600 0.105 0.000 1.104 73 S CA -0.565 57.672 58.200 0.061 0.000 0.973 73 S CB 2.065 65.293 63.200 0.047 0.000 1.121 73 S HN 0.853 nan 8.310 nan 0.000 0.523 74 C N 1.370 120.728 119.300 0.096 0.000 2.686 74 C HA 0.558 5.098 4.460 0.133 0.000 0.318 74 C C -0.931 174.176 174.990 0.195 0.000 1.160 74 C CA -0.673 58.459 59.018 0.190 0.000 1.396 74 C CB 1.099 28.974 27.740 0.225 0.000 1.924 74 C HN 0.939 nan 8.230 nan 0.000 0.471 75 D N 1.640 122.167 120.400 0.213 0.000 2.332 75 D HA 0.375 5.094 4.640 0.133 0.000 0.252 75 D C 0.195 176.688 176.300 0.321 0.000 1.050 75 D CA 0.372 54.491 54.000 0.199 0.000 0.970 75 D CB 2.118 42.999 40.800 0.135 0.000 1.141 75 D HN 0.751 nan 8.370 nan 0.000 0.485 76 T N -0.820 113.871 114.554 0.230 0.000 2.855 76 T HA 0.408 4.838 4.350 0.133 0.000 0.314 76 T C 0.027 174.924 174.700 0.327 0.000 1.077 76 T CA 0.018 62.244 62.100 0.209 0.000 1.095 76 T CB 0.168 69.105 68.868 0.116 0.000 0.987 76 T HN 0.418 nan 8.240 nan 0.000 0.546 77 F N -2.675 117.310 119.950 0.059 0.000 3.194 77 F HA 0.628 5.236 4.527 0.134 0.000 0.327 77 F C -1.034 174.782 175.800 0.026 0.000 1.141 77 F CA -0.887 57.120 58.000 0.011 0.000 0.862 77 F CB 0.481 39.452 39.000 -0.049 0.000 1.447 77 F HN 0.784 nan 8.300 nan 0.000 0.479 78 N N -0.277 118.483 118.700 0.100 0.000 2.682 78 N HA 0.623 5.442 4.740 0.133 0.000 0.252 78 N C 0.330 175.882 175.510 0.070 0.000 1.081 78 N CA -0.387 52.658 53.050 -0.008 0.000 0.844 78 N CB 1.121 39.629 38.487 0.035 0.000 1.167 78 N HN 1.357 nan 8.380 nan 0.000 0.523 79 A N 0.676 123.470 122.820 -0.043 0.000 1.948 79 A HA 0.102 4.502 4.320 0.133 0.000 0.220 79 A C 2.614 180.232 177.584 0.057 0.000 1.177 79 A CA 2.381 54.461 52.037 0.071 0.000 0.636 79 A CB -0.667 18.367 19.000 0.057 0.000 0.815 79 A HN 1.566 nan 8.150 nan 0.000 0.449 80 A N -0.897 121.944 122.820 0.035 0.000 2.131 80 A HA -0.027 4.373 4.320 0.133 0.000 0.220 80 A C 1.956 179.556 177.584 0.027 0.000 1.158 80 A CA 2.302 54.356 52.037 0.028 0.000 0.665 80 A CB -0.748 18.262 19.000 0.018 0.000 0.795 80 A HN 0.971 nan 8.150 nan 0.000 0.460 81 T N -4.323 110.251 114.554 0.034 0.000 3.087 81 T HA 0.306 4.736 4.350 0.133 0.000 0.283 81 T C 0.242 174.954 174.700 0.021 0.000 0.956 81 T CA -0.127 61.989 62.100 0.026 0.000 0.894 81 T CB 0.193 69.077 68.868 0.027 0.000 1.160 81 T HN 0.479 nan 8.240 nan 0.000 0.532 82 E N 1.057 121.272 120.200 0.025 0.000 2.390 82 E HA 0.546 4.975 4.350 0.133 0.000 0.249 82 E C -1.428 175.146 176.600 -0.043 0.000 0.981 82 E CA -0.997 55.396 56.400 -0.011 0.000 0.860 82 E CB 0.822 30.507 29.700 -0.024 0.000 1.278 82 E HN 0.043 nan 8.360 nan 0.000 0.416 83 D N 0.196 120.551 120.400 -0.075 0.000 2.249 83 D HA 0.230 4.950 4.640 0.133 0.000 0.246 83 D C -0.073 176.155 176.300 -0.121 0.000 1.114 83 D CA -0.076 53.882 54.000 -0.070 0.000 0.854 83 D CB 0.712 41.489 40.800 -0.038 0.000 1.132 83 D HN 0.313 nan 8.370 nan 0.000 0.461 84 L N 1.151 122.329 121.223 -0.075 0.000 3.039 84 L HA 0.322 4.742 4.340 0.133 0.000 0.269 84 L C 1.809 178.769 176.870 0.149 0.000 1.169 84 L CA -0.152 54.666 54.840 -0.036 0.000 0.986 84 L CB -0.537 41.444 42.059 -0.130 0.000 1.377 84 L HN 0.308 nan 8.230 nan 0.000 0.575 85 N N -0.012 118.728 118.700 0.067 0.000 2.398 85 N HA 0.031 4.850 4.740 0.133 0.000 0.188 85 N C 1.174 176.701 175.510 0.029 0.000 1.122 85 N CA 0.467 53.551 53.050 0.057 0.000 0.866 85 N CB -0.204 nan 38.487 nan 0.000 0.970 85 N HN 0.280 nan 8.380 nan 0.000 0.462 86 N N 0.157 118.872 118.700 0.025 0.000 2.177 86 N HA 0.112 4.932 4.740 0.133 0.000 0.218 86 N C -1.224 174.275 175.510 -0.018 0.000 1.182 86 N CA -0.169 52.880 53.050 -0.003 0.000 0.882 86 N CB 0.505 38.986 38.487 -0.011 0.000 1.052 86 N HN 0.477 nan 8.380 nan 0.000 0.519 87 D N 0.500 120.892 120.400 -0.012 0.000 2.348 87 D HA 0.437 5.157 4.640 0.133 0.000 0.249 87 D C 0.254 176.486 176.300 -0.113 0.000 1.110 87 D CA 0.275 54.242 54.000 -0.055 0.000 0.967 87 D CB 1.508 42.288 40.800 -0.033 0.000 1.139 87 D HN -0.111 nan 8.370 nan 0.000 0.466 88 R N -0.019 120.416 120.500 -0.109 0.000 2.728 88 R HA 0.520 4.940 4.340 0.133 0.000 0.274 88 R C -1.482 174.770 176.300 -0.080 0.000 1.032 88 R CA -0.690 55.345 56.100 -0.109 0.000 0.866 88 R CB 1.463 31.725 30.300 -0.063 0.000 1.263 88 R HN 0.359 nan 8.270 nan 0.000 0.475 89 I N 1.555 122.083 120.570 -0.070 0.000 2.447 89 I HA 0.327 4.577 4.170 0.133 0.000 0.287 89 I C -0.730 175.391 176.117 0.006 0.000 1.023 89 I CA -0.449 60.835 61.300 -0.026 0.000 1.083 89 I CB 2.392 40.371 38.000 -0.036 0.000 1.245 89 I HN 0.533 nan 8.210 nan 0.000 0.434 90 T N 7.004 121.583 114.554 0.043 0.000 2.824 90 T HA 0.594 5.024 4.350 0.133 0.000 0.280 90 T C -0.218 174.562 174.700 0.134 0.000 0.995 90 T CA -0.374 61.773 62.100 0.077 0.000 1.009 90 T CB 1.577 70.487 68.868 0.070 0.000 0.955 90 T HN 0.237 nan 8.240 nan 0.000 0.452 91 I N 2.584 123.261 120.570 0.177 0.000 2.355 91 I HA 0.334 4.584 4.170 0.133 0.000 0.288 91 I C 0.381 176.751 176.117 0.423 0.000 0.999 91 I CA -0.392 61.071 61.300 0.272 0.000 1.163 91 I CB 1.286 39.392 38.000 0.177 0.000 1.316 91 I HN 0.537 nan 8.210 nan 0.000 0.454 92 E N 6.112 126.574 120.200 0.435 0.000 2.183 92 E HA 0.555 4.985 4.350 0.133 0.000 0.271 92 E C -1.598 175.372 176.600 0.615 0.000 0.919 92 E CA -0.730 55.870 56.400 0.333 0.000 0.781 92 E CB 1.811 31.592 29.700 0.135 0.000 1.140 92 E HN 0.558 nan 8.360 nan 0.000 0.402 93 W N 1.338 122.723 121.300 0.142 0.000 3.047 93 W HA 0.735 5.472 4.660 0.128 0.000 0.341 93 W C -1.166 175.488 176.519 0.225 0.000 1.225 93 W CA -0.716 56.838 57.345 0.348 0.000 1.150 93 W CB 1.369 31.025 29.460 0.326 0.000 1.470 93 W HN 0.353 nan 8.180 nan 0.000 0.578 94 T N 1.064 115.942 114.554 0.539 0.000 2.786 94 T HA 0.270 4.700 4.350 0.133 0.000 0.316 94 T C -1.549 173.304 174.700 0.255 0.000 1.503 94 T CA -0.780 61.482 62.100 0.269 0.000 1.019 94 T CB 1.007 70.050 68.868 0.291 0.000 1.415 94 T HN 0.523 nan 8.240 nan 0.000 0.496 95 N N 2.230 120.990 118.700 0.101 0.000 2.520 95 N HA 0.321 5.141 4.740 0.133 0.000 0.273 95 N C 0.212 175.626 175.510 -0.159 0.000 1.155 95 N CA 0.020 53.081 53.050 0.019 0.000 0.967 95 N CB 1.189 39.675 38.487 -0.001 0.000 1.092 95 N HN 0.756 nan 8.380 nan 0.000 0.457 96 T N -0.607 113.770 114.554 -0.294 0.000 2.868 96 T HA 0.431 4.861 4.350 0.133 0.000 0.292 96 T C -2.367 172.067 174.700 -0.442 0.000 1.028 96 T CA -1.388 60.290 62.100 -0.702 0.000 1.059 96 T CB 0.689 69.075 68.868 -0.803 0.000 0.991 96 T HN 0.234 nan 8.240 nan 0.000 0.531 97 P HA 0.259 nan 4.420 nan 0.000 0.275 97 P C -0.260 176.965 177.300 -0.124 0.000 1.227 97 P CA -0.462 62.506 63.100 -0.221 0.000 0.781 97 P CB 0.332 31.953 31.700 -0.133 0.000 0.906 98 D N 1.575 121.935 120.400 -0.066 0.000 2.533 98 D HA 0.099 4.819 4.640 0.133 0.000 0.236 98 D C 1.493 177.786 176.300 -0.012 0.000 1.137 98 D CA 2.030 56.010 54.000 -0.034 0.000 0.867 98 D CB 0.191 40.980 40.800 -0.019 0.000 1.170 98 D HN 0.725 nan 8.370 nan 0.000 0.474 99 G N 1.753 110.550 108.800 -0.004 0.000 2.148 99 G HA2 -0.200 3.840 3.960 0.133 0.000 0.254 99 G HA3 -0.200 3.840 3.960 0.133 0.000 0.254 99 G C 0.441 175.364 174.900 0.037 0.000 0.981 99 G CA 0.362 45.471 45.100 0.016 0.000 0.670 99 G HN 0.811 nan 8.290 nan 0.000 0.528 100 A N -0.306 122.537 122.820 0.038 0.000 2.304 100 A HA 0.927 5.327 4.320 0.133 0.000 0.271 100 A C 0.768 178.421 177.584 0.116 0.000 1.091 100 A CA 0.836 52.939 52.037 0.110 0.000 0.812 100 A CB 0.871 19.971 19.000 0.167 0.000 1.056 100 A HN 2.035 nan 8.150 nan 0.000 0.489 101 A N 0.695 123.617 122.820 0.171 0.000 2.282 101 A HA 0.581 4.981 4.320 0.133 0.000 0.319 101 A C 0.303 177.998 177.584 0.184 0.000 1.121 101 A CA -0.653 51.466 52.037 0.136 0.000 0.836 101 A CB 0.347 19.403 19.000 0.093 0.000 1.146 101 A HN 0.754 nan 8.150 nan 0.000 0.494 102 K N 0.948 121.428 120.400 0.134 0.000 2.408 102 K HA 0.126 4.525 4.320 0.133 0.000 0.231 102 K C -0.255 176.423 176.600 0.131 0.000 1.261 102 K CA 0.476 56.851 56.287 0.147 0.000 1.193 102 K CB -0.479 32.086 32.500 0.107 0.000 1.431 102 K HN 0.639 nan 8.250 nan 0.000 0.243 103 Q N 1.637 121.536 119.800 0.164 0.000 2.320 103 Q HA 0.190 4.610 4.340 0.133 0.000 0.272 103 Q C -1.623 174.394 176.000 0.029 0.000 1.023 103 Q CA -0.820 55.026 55.803 0.072 0.000 0.855 103 Q CB 1.108 29.843 28.738 -0.005 0.000 1.367 103 Q HN 0.304 nan 8.270 nan 0.000 0.406 104 F N 2.911 122.731 119.950 -0.216 0.000 2.412 104 F HA 0.464 5.101 4.527 0.183 0.000 0.348 104 F C -0.580 174.786 175.800 -0.723 0.000 1.102 104 F CA 0.005 57.735 58.000 -0.451 0.000 1.196 104 F CB 0.660 39.443 39.000 -0.362 0.000 1.144 104 F HN 0.389 nan 8.300 nan 0.000 0.541 105 R N 4.486 123.713 120.500 -2.123 0.000 2.451 105 R HA 0.404 4.823 4.340 0.133 0.000 0.307 105 R C 1.094 176.283 176.300 -1.852 0.000 0.965 105 R CA -0.344 54.723 56.100 -1.722 0.000 0.865 105 R CB 1.386 30.791 30.300 -1.491 0.000 1.174 105 R HN 0.859 nan 8.270 nan 0.000 0.455 106 R N 2.486 122.282 120.500 -1.172 0.000 2.139 106 R HA -0.208 4.212 4.340 0.133 0.000 0.243 106 R C 1.460 177.452 176.300 -0.512 0.000 1.145 106 R CA 2.211 57.847 56.100 -0.774 0.000 0.976 106 R CB -0.894 29.223 30.300 -0.306 0.000 0.866 106 R HN 0.669 nan 8.270 nan 0.000 0.449 107 E N -0.434 119.489 120.200 -0.461 0.000 2.219 107 E HA -0.191 4.238 4.350 0.133 0.000 0.198 107 E C 1.757 178.334 176.600 -0.040 0.000 0.998 107 E CA 1.244 57.517 56.400 -0.213 0.000 0.818 107 E CB -0.275 29.307 29.700 -0.197 0.000 0.741 107 E HN 0.802 nan 8.360 nan 0.000 0.477 108 W N -0.463 120.699 121.300 -0.231 0.000 2.359 108 W HA -0.110 4.515 4.660 -0.059 0.000 0.275 108 W C 1.337 177.959 176.519 0.171 0.000 1.217 108 W CA 0.600 57.886 57.345 -0.099 0.000 1.196 108 W CB -0.600 28.731 29.460 -0.215 0.000 1.129 108 W HN 0.137 nan 8.180 nan 0.000 0.566 109 F N -0.465 119.581 119.950 0.160 0.000 2.619 109 F HA 0.012 4.621 4.527 0.137 0.000 0.293 109 F C 2.155 177.995 175.800 0.067 0.000 1.119 109 F CA 0.499 58.572 58.000 0.122 0.000 1.445 109 F CB -1.117 37.964 39.000 0.135 0.000 1.119 109 F HN -0.010 nan 8.300 nan 0.000 0.573 110 Q N -0.164 119.775 119.800 0.230 0.000 2.212 110 Q HA 0.114 4.534 4.340 0.133 0.000 0.199 110 Q C 1.710 177.766 176.000 0.092 0.000 0.950 110 Q CA 0.575 56.452 55.803 0.124 0.000 0.863 110 Q CB -0.233 28.547 28.738 0.070 0.000 0.944 110 Q HN 0.297 nan 8.270 nan 0.000 0.465 111 G N 0.601 109.466 108.800 0.108 0.000 2.647 111 G HA2 -0.024 4.015 3.960 0.133 0.000 0.271 111 G HA3 -0.024 4.015 3.960 0.133 0.000 0.271 111 G C -0.680 174.258 174.900 0.063 0.000 1.300 111 G CA -0.525 44.623 45.100 0.082 0.000 0.997 111 G HN 0.031 nan 8.290 nan 0.000 0.533 112 D N 0.078 120.505 120.400 0.045 0.000 2.339 112 D HA 0.530 5.250 4.640 0.133 0.000 0.256 112 D C 0.759 177.075 176.300 0.026 0.000 1.214 112 D CA 1.251 55.269 54.000 0.029 0.000 0.877 112 D CB 0.986 41.798 40.800 0.019 0.000 1.111 112 D HN 0.713 nan 8.370 nan 0.000 0.478 113 G N 1.141 109.951 108.800 0.016 0.000 2.399 113 G HA2 0.283 4.323 3.960 0.133 0.000 0.256 113 G HA3 0.283 4.323 3.960 0.133 0.000 0.256 113 G C -1.401 173.487 174.900 -0.020 0.000 1.236 113 G CA -0.773 44.330 45.100 0.004 0.000 0.914 113 G HN 0.368 nan 8.290 nan 0.000 0.482 114 M N 0.843 120.419 119.600 -0.040 0.000 2.263 114 M HA 0.577 5.137 4.480 0.133 0.000 0.295 114 M C -1.045 175.167 176.300 -0.148 0.000 1.028 114 M CA -0.672 54.574 55.300 -0.091 0.000 0.921 114 M CB 2.403 34.946 32.600 -0.095 0.000 1.601 114 M HN 0.334 nan 8.290 nan 0.000 0.440 115 V N 3.855 123.636 119.914 -0.222 0.000 2.483 115 V HA 0.539 4.739 4.120 0.133 0.000 0.295 115 V C -0.215 175.610 176.094 -0.448 0.000 1.035 115 V CA -0.713 61.363 62.300 -0.373 0.000 0.896 115 V CB 1.819 33.339 31.823 -0.505 0.000 0.986 115 V HN 0.777 nan 8.190 nan 0.000 0.447 116 R N 3.476 123.559 120.500 -0.695 0.000 2.474 116 R HA 0.621 5.041 4.340 0.133 0.000 0.295 116 R C -0.261 175.524 176.300 -0.860 0.000 0.980 116 R CA -0.708 54.823 56.100 -0.947 0.000 0.934 116 R CB 1.258 30.535 30.300 -1.704 0.000 1.101 116 R HN 0.821 nan 8.270 nan 0.000 0.469 117 R N 3.092 123.290 120.500 -0.503 0.000 2.621 117 R HA 0.418 4.838 4.340 0.133 0.000 0.292 117 R C -1.534 174.824 176.300 0.098 0.000 0.969 117 R CA -0.757 55.266 56.100 -0.128 0.000 0.887 117 R CB 1.789 32.060 30.300 -0.049 0.000 1.180 117 R HN 0.521 nan 8.270 nan 0.000 0.450 118 K N 3.340 123.914 120.400 0.289 0.000 2.507 118 K HA 0.347 4.747 4.320 0.133 0.000 0.252 118 K C -1.195 175.479 176.600 0.124 0.000 0.943 118 K CA -0.671 55.757 56.287 0.234 0.000 0.808 118 K CB 1.431 34.100 32.500 0.282 0.000 1.142 118 K HN 0.678 nan 8.250 nan 0.000 0.426 119 N N 4.168 122.907 118.700 0.066 0.000 2.456 119 N HA 0.387 5.207 4.740 0.133 0.000 0.296 119 N C -0.943 174.565 175.510 -0.003 0.000 1.102 119 N CA -0.448 52.617 53.050 0.026 0.000 0.924 119 N CB 1.534 40.024 38.487 0.005 0.000 1.186 119 N HN 0.432 nan 8.380 nan 0.000 0.492 120 L N 2.954 124.159 121.223 -0.030 0.000 2.388 120 L HA 0.372 4.792 4.340 0.133 0.000 0.267 120 L C -2.384 174.423 176.870 -0.105 0.000 0.995 120 L CA -1.769 53.033 54.840 -0.063 0.000 0.864 120 L CB 2.031 44.048 42.059 -0.071 0.000 1.216 120 L HN 0.183 nan 8.230 nan 0.000 0.430 121 P HA 0.110 nan 4.420 nan 0.000 0.270 121 P C -0.694 176.449 177.300 -0.262 0.000 1.223 121 P CA -0.259 62.749 63.100 -0.154 0.000 0.785 121 P CB 0.750 32.381 31.700 -0.115 0.000 0.923 122 I N 1.517 121.864 120.570 -0.372 0.000 2.321 122 I HA 0.302 4.552 4.170 0.133 0.000 0.291 122 I C 0.657 176.398 176.117 -0.626 0.000 0.998 122 I CA -0.446 60.446 61.300 -0.681 0.000 1.227 122 I CB 0.199 37.639 38.000 -0.932 0.000 1.368 122 I HN 0.380 nan 8.210 nan 0.000 0.466 123 E N 5.667 125.505 120.200 -0.603 0.000 2.158 123 E HA 0.363 4.793 4.350 0.133 0.000 0.271 123 E C -1.577 174.795 176.600 -0.380 0.000 0.911 123 E CA -0.628 55.559 56.400 -0.354 0.000 0.767 123 E CB 1.226 30.835 29.700 -0.152 0.000 1.120 123 E HN 0.321 nan 8.360 nan 0.000 0.405 124 Y N 2.881 123.181 120.300 0.001 0.000 2.367 124 Y HA 0.209 4.839 4.550 0.133 0.000 0.342 124 Y C 0.272 176.302 175.900 0.217 0.000 0.979 124 Y CA -0.756 57.438 58.100 0.156 0.000 1.161 124 Y CB 0.800 39.341 38.460 0.135 0.000 1.155 124 Y HN 0.418 nan 8.280 nan 0.000 0.503 125 N N 4.263 123.215 118.700 0.418 0.000 2.457 125 N HA 0.328 5.148 4.740 0.133 0.000 0.250 125 N C -0.961 174.700 175.510 0.251 0.000 0.982 125 N CA -0.145 53.067 53.050 0.270 0.000 0.941 125 N CB 0.464 39.064 38.487 0.189 0.000 1.120 125 N HN 0.612 nan 8.380 nan 0.000 0.505 126 L N 0.000 121.344 121.223 0.202 0.000 2.949 126 L HA 0.000 4.420 4.340 0.133 0.000 0.249 126 L CA 0.000 54.914 54.840 0.123 0.000 0.813 126 L CB 0.000 42.139 42.059 0.134 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502