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 2p45_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc 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 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.511 32.500 0.019 0.000 1.064 2 E N 1.628 121.839 120.200 0.018 0.000 2.568 2 E HA -0.057 4.287 4.350 -0.010 0.000 0.262 2 E C -0.316 176.298 176.600 0.023 0.000 0.961 2 E CA 0.562 56.975 56.400 0.020 0.000 0.945 2 E CB 0.530 30.243 29.700 0.021 0.000 0.924 2 E HN 0.508 nan 8.360 nan 0.000 0.467 3 T N 1.274 115.841 114.554 0.022 0.000 2.856 3 T HA 0.257 4.601 4.350 -0.010 0.000 0.306 3 T C 1.185 175.899 174.700 0.024 0.000 1.062 3 T CA -0.207 61.905 62.100 0.020 0.000 1.083 3 T CB 1.502 70.379 68.868 0.016 0.000 0.984 3 T HN 0.517 nan 8.240 nan 0.000 0.542 4 A N 1.791 124.618 122.820 0.011 0.000 1.933 4 A HA 0.164 4.478 4.320 -0.010 0.000 0.218 4 A C 2.672 180.264 177.584 0.013 0.000 1.175 4 A CA 1.811 53.846 52.037 -0.003 0.000 0.628 4 A CB -1.520 17.448 19.000 -0.052 0.000 0.814 4 A HN 1.270 nan 8.150 nan 0.000 0.444 5 A N -0.209 122.613 122.820 0.003 0.000 1.902 5 A HA 0.173 4.487 4.320 -0.010 0.000 0.217 5 A C 2.484 180.128 177.584 0.100 0.000 1.181 5 A CA 2.049 54.101 52.037 0.024 0.000 0.623 5 A CB -0.941 18.053 19.000 -0.008 0.000 0.818 5 A HN 1.050 nan 8.150 nan 0.000 0.443 6 A N -0.378 122.483 122.820 0.069 0.000 1.968 6 A HA -0.102 4.212 4.320 -0.010 0.000 0.217 6 A C 2.105 179.734 177.584 0.075 0.000 1.169 6 A CA 1.836 53.915 52.037 0.069 0.000 0.638 6 A CB -0.393 18.631 19.000 0.041 0.000 0.812 6 A HN 0.558 nan 8.150 nan 0.000 0.446 7 K N -1.318 119.127 120.400 0.076 0.000 2.057 7 K HA -0.151 4.164 4.320 -0.010 0.000 0.207 7 K C 1.778 178.428 176.600 0.084 0.000 1.049 7 K CA 1.587 57.911 56.287 0.061 0.000 0.931 7 K CB -0.336 32.201 32.500 0.062 0.000 0.714 7 K HN 0.405 nan 8.250 nan 0.000 0.440 8 F N 2.198 122.167 119.950 0.033 0.000 2.134 8 F HA -0.167 4.354 4.527 -0.010 0.000 0.299 8 F C 1.832 177.689 175.800 0.096 0.000 1.097 8 F CA 1.718 59.787 58.000 0.116 0.000 1.264 8 F CB 0.025 39.070 39.000 0.075 0.000 1.001 8 F HN 0.133 nan 8.300 nan 0.000 0.479 9 E N -0.042 120.282 120.200 0.206 0.000 2.077 9 E HA -0.274 4.070 4.350 -0.010 0.000 0.193 9 E C 2.321 178.905 176.600 -0.026 0.000 0.989 9 E CA 1.280 57.739 56.400 0.100 0.000 0.800 9 E CB -0.313 29.467 29.700 0.134 0.000 0.746 9 E HN 0.412 nan 8.360 nan 0.000 0.452 10 R N 0.989 121.470 120.500 -0.032 0.000 2.081 10 R HA -0.161 4.173 4.340 -0.010 0.000 0.235 10 R C 2.111 178.340 176.300 -0.118 0.000 1.131 10 R CA 1.568 57.638 56.100 -0.050 0.000 0.960 10 R CB 0.073 30.350 30.300 -0.037 0.000 0.856 10 R HN 0.184 nan 8.270 nan 0.000 0.436 11 Q N -1.618 117.999 119.800 -0.305 0.000 2.331 11 Q HA -0.050 4.285 4.340 -0.010 0.000 0.203 11 Q C 0.728 176.095 176.000 -1.054 0.000 0.944 11 Q CA 0.728 56.146 55.803 -0.641 0.000 0.892 11 Q CB 0.556 28.794 28.738 -0.834 0.000 0.983 11 Q HN 0.565 nan 8.270 nan 0.000 0.482 12 H N -2.148 116.624 119.070 -0.497 0.000 3.535 12 H HA 0.256 4.805 4.556 -0.010 0.000 0.260 12 H C -0.047 175.081 175.328 -0.332 0.000 1.173 12 H CA -0.017 55.636 56.048 -0.659 0.000 1.168 12 H CB 0.993 30.115 29.762 -1.067 0.000 1.568 12 H HN 0.074 nan 8.280 nan 0.000 0.602 13 M N 1.263 120.828 119.600 -0.058 0.000 2.268 13 M HA 0.235 4.710 4.480 -0.010 0.000 0.344 13 M C -0.556 175.783 176.300 0.064 0.000 1.106 13 M CA -0.302 55.020 55.300 0.038 0.000 1.010 13 M CB 1.813 34.454 32.600 0.069 0.000 1.649 13 M HN -0.045 nan 8.290 nan 0.000 0.443 14 D N 1.028 121.425 120.400 -0.005 0.000 2.468 14 D HA 0.320 4.954 4.640 -0.010 0.000 0.272 14 D C 0.046 176.356 176.300 0.016 0.000 1.221 14 D CA 0.000 53.974 54.000 -0.044 0.000 0.860 14 D CB 0.762 41.481 40.800 -0.135 0.000 1.190 14 D HN 0.422 nan 8.370 nan 0.000 0.509 15 S N -0.320 115.409 115.700 0.048 0.000 2.561 15 S HA -0.092 4.373 4.470 -0.010 0.000 0.225 15 S C 1.958 176.606 174.600 0.080 0.000 0.977 15 S CA 0.687 58.932 58.200 0.074 0.000 0.926 15 S CB 0.106 63.344 63.200 0.064 0.000 0.769 15 S HN 0.555 nan 8.310 nan 0.000 0.533 16 S N 1.454 117.197 115.700 0.072 0.000 2.453 16 S HA -0.025 4.439 4.470 -0.010 0.000 0.231 16 S C 0.945 175.591 174.600 0.076 0.000 1.005 16 S CA 0.635 58.870 58.200 0.060 0.000 0.949 16 S CB -0.474 62.748 63.200 0.038 0.000 0.774 16 S HN 0.540 nan 8.310 nan 0.000 0.510 17 T N -0.958 113.675 114.554 0.132 0.000 2.906 17 T HA 0.609 4.954 4.350 -0.010 0.000 0.295 17 T C 0.635 175.391 174.700 0.093 0.000 1.061 17 T CA -0.168 61.992 62.100 0.100 0.000 1.000 17 T CB 1.825 70.762 68.868 0.114 0.000 1.103 17 T HN 0.145 nan 8.240 nan 0.000 0.486 18 S N 0.354 116.024 115.700 -0.048 0.000 2.528 18 S HA 0.571 5.036 4.470 -0.010 0.000 0.219 18 S C 0.780 175.187 174.600 -0.321 0.000 0.985 18 S CA 0.050 58.199 58.200 -0.085 0.000 0.914 18 S CB -0.364 62.799 63.200 -0.062 0.000 0.776 18 S HN 1.558 nan 8.310 nan 0.000 0.526 19 A N 0.085 122.507 122.820 -0.664 0.000 2.567 19 A HA 0.745 5.059 4.320 -0.010 0.000 0.291 19 A C -0.995 176.051 177.584 -0.897 0.000 1.048 19 A CA -0.490 50.995 52.037 -0.921 0.000 0.661 19 A CB 0.100 18.854 19.000 -0.409 0.000 1.288 19 A HN 0.958 nan 8.150 nan 0.000 0.424 20 A N 0.423 122.748 122.820 -0.826 0.000 2.354 20 A HA 0.574 4.889 4.320 -0.010 0.000 0.281 20 A C 0.689 178.079 177.584 -0.323 0.000 1.174 20 A CA 0.428 52.030 52.037 -0.725 0.000 0.828 20 A CB -0.136 18.338 19.000 -0.875 0.000 1.099 20 A HN 1.269 nan 8.150 nan 0.000 0.516 21 S N 0.822 116.421 115.700 -0.167 0.000 2.540 21 S HA 0.223 4.687 4.470 -0.010 0.000 0.218 21 S C 0.654 175.239 174.600 -0.024 0.000 0.977 21 S CA 0.495 58.645 58.200 -0.083 0.000 0.918 21 S CB -0.040 63.123 63.200 -0.061 0.000 0.806 21 S HN 0.934 nan 8.310 nan 0.000 0.496 22 S N 0.639 116.349 115.700 0.016 0.000 2.564 22 S HA 0.381 4.845 4.470 -0.010 0.000 0.274 22 S C 0.934 175.575 174.600 0.068 0.000 1.124 22 S CA -0.161 58.065 58.200 0.042 0.000 0.869 22 S CB 1.619 64.854 63.200 0.058 0.000 1.105 22 S HN 0.140 nan 8.310 nan 0.000 0.472 23 S N 2.713 118.445 115.700 0.054 0.000 2.507 23 S HA -0.049 4.416 4.470 -0.010 0.000 0.235 23 S C 1.092 175.749 174.600 0.094 0.000 0.988 23 S CA 1.241 59.481 58.200 0.068 0.000 0.944 23 S CB -0.641 62.587 63.200 0.047 0.000 0.762 23 S HN 0.715 nan 8.310 nan 0.000 0.526 24 N N 0.152 118.904 118.700 0.087 0.000 2.336 24 N HA 0.138 4.872 4.740 -0.010 0.000 0.189 24 N C 0.904 176.466 175.510 0.086 0.000 1.113 24 N CA -0.105 52.992 53.050 0.078 0.000 0.858 24 N CB -0.463 38.050 38.487 0.042 0.000 0.970 24 N HN 0.573 nan 8.380 nan 0.000 0.471 25 Y N 0.065 120.360 120.300 -0.009 0.000 2.114 25 Y HA -0.334 4.213 4.550 -0.005 0.000 0.282 25 Y C 2.093 177.956 175.900 -0.061 0.000 1.165 25 Y CA 1.787 59.861 58.100 -0.043 0.000 1.148 25 Y CB -0.539 37.901 38.460 -0.034 0.000 0.972 25 Y HN 0.142 nan 8.280 nan 0.000 0.504 26 c N 0.875 119.565 118.600 0.150 0.000 2.446 26 c HA -0.168 4.396 4.570 -0.010 0.000 0.277 26 c C 2.491 176.533 174.090 -0.080 0.000 1.275 26 c CA 1.185 57.525 56.329 0.018 0.000 1.727 26 c CB -1.382 41.213 42.510 0.142 0.000 2.010 26 c HN 0.642 nan 8.230 nan 0.000 0.486 27 N N 0.885 119.626 118.700 0.068 0.000 2.094 27 N HA -0.167 4.567 4.740 -0.010 0.000 0.191 27 N C 1.761 177.253 175.510 -0.030 0.000 1.023 27 N CA 1.473 54.585 53.050 0.103 0.000 0.857 27 N CB -0.525 38.023 38.487 0.102 0.000 1.013 27 N HN 0.667 nan 8.380 nan 0.000 0.426 28 Q N -0.499 119.229 119.800 -0.119 0.000 2.049 28 Q HA 0.080 4.414 4.340 -0.010 0.000 0.198 28 Q C 1.957 177.794 176.000 -0.270 0.000 0.971 28 Q CA 0.947 56.644 55.803 -0.177 0.000 0.833 28 Q CB 0.007 28.627 28.738 -0.197 0.000 0.896 28 Q HN 0.283 nan 8.270 nan 0.000 0.434 29 M N -0.396 118.924 119.600 -0.466 0.000 2.236 29 M HA -0.037 4.437 4.480 -0.010 0.000 0.266 29 M C 2.028 178.156 176.300 -0.286 0.000 1.070 29 M CA 1.046 56.000 55.300 -0.576 0.000 1.137 29 M CB -0.418 31.446 32.600 -1.226 0.000 1.378 29 M HN 0.314 nan 8.290 nan 0.000 0.426 30 M N -0.021 119.450 119.600 -0.214 0.000 2.149 30 M HA -0.203 4.272 4.480 -0.010 0.000 0.261 30 M C 2.073 178.327 176.300 -0.077 0.000 1.064 30 M CA 1.579 56.784 55.300 -0.157 0.000 1.102 30 M CB -1.235 31.073 32.600 -0.488 0.000 1.369 30 M HN 0.252 nan 8.290 nan 0.000 0.408 31 K N 0.331 120.689 120.400 -0.070 0.000 2.031 31 K HA -0.104 4.210 4.320 -0.010 0.000 0.205 31 K C 2.116 178.680 176.600 -0.059 0.000 1.049 31 K CA 1.761 58.026 56.287 -0.037 0.000 0.939 31 K CB 0.045 32.526 32.500 -0.032 0.000 0.717 31 K HN 0.354 nan 8.250 nan 0.000 0.438 32 S N 0.173 115.811 115.700 -0.103 0.000 2.453 32 S HA -0.003 4.461 4.470 -0.010 0.000 0.231 32 S C 1.577 176.127 174.600 -0.082 0.000 1.005 32 S CA 0.347 58.487 58.200 -0.100 0.000 0.949 32 S CB -0.049 63.068 63.200 -0.138 0.000 0.774 32 S HN 0.204 nan 8.310 nan 0.000 0.510 33 R N 1.557 122.012 120.500 -0.075 0.000 2.334 33 R HA 0.251 4.585 4.340 -0.010 0.000 0.220 33 R C -0.199 176.085 176.300 -0.026 0.000 0.917 33 R CA 0.065 56.143 56.100 -0.037 0.000 1.073 33 R CB -0.963 29.352 30.300 0.024 0.000 1.056 33 R HN 0.441 nan 8.270 nan 0.000 0.506 34 N N 0.202 118.889 118.700 -0.022 0.000 2.815 34 N HA -0.159 4.576 4.740 -0.010 0.000 0.249 34 N C 0.314 175.825 175.510 0.002 0.000 1.114 34 N CA 0.584 53.631 53.050 -0.005 0.000 0.717 34 N CB -1.683 36.801 38.487 -0.005 0.000 1.074 34 N HN 0.285 nan 8.380 nan 0.000 0.555 35 L N -0.485 120.736 121.223 -0.003 0.000 2.592 35 L HA 0.136 4.470 4.340 -0.010 0.000 0.227 35 L C 1.594 178.502 176.870 0.063 0.000 1.127 35 L CA 1.247 56.087 54.840 -0.001 0.000 0.884 35 L CB -0.034 41.991 42.059 -0.057 0.000 1.065 35 L HN 0.314 nan 8.230 nan 0.000 0.457 36 T N -5.998 108.612 114.554 0.093 0.000 3.145 36 T HA 0.181 4.525 4.350 -0.010 0.000 0.281 36 T C 1.268 176.106 174.700 0.230 0.000 1.003 36 T CA -0.453 61.753 62.100 0.177 0.000 0.901 36 T CB 0.299 69.271 68.868 0.174 0.000 1.112 36 T HN 0.064 nan 8.240 nan 0.000 0.535 37 K N 1.206 121.703 120.400 0.162 0.000 2.076 37 K HA 0.014 4.329 4.320 -0.010 0.000 0.204 37 K C 1.155 177.885 176.600 0.216 0.000 1.051 37 K CA 1.359 57.752 56.287 0.177 0.000 0.949 37 K CB 0.080 32.634 32.500 0.090 0.000 0.726 37 K HN 0.263 nan 8.250 nan 0.000 0.443 38 D N 0.215 120.682 120.400 0.112 0.000 2.301 38 D HA 0.019 4.653 4.640 -0.010 0.000 0.206 38 D C 0.243 176.453 176.300 -0.150 0.000 0.979 38 D CA 0.570 54.568 54.000 -0.003 0.000 0.874 38 D CB 0.461 41.256 40.800 -0.008 0.000 0.968 38 D HN 0.235 nan 8.370 nan 0.000 0.510 39 R N -1.965 118.500 120.500 -0.058 0.000 2.829 39 R HA 0.356 4.691 4.340 -0.010 0.000 0.283 39 R C -1.481 174.907 176.300 0.148 0.000 1.013 39 R CA -0.744 55.277 56.100 -0.133 0.000 0.848 39 R CB 0.168 30.398 30.300 -0.116 0.000 1.291 39 R HN -0.205 nan 8.270 nan 0.000 0.496 40 c N 1.938 120.656 118.600 0.197 0.000 2.610 40 c HA 0.220 4.785 4.570 -0.010 0.000 0.382 40 c C 0.470 174.663 174.090 0.172 0.000 1.287 40 c CA -0.151 56.309 56.329 0.219 0.000 1.640 40 c CB -0.798 41.796 42.510 0.140 0.000 2.335 40 c HN 0.660 nan 8.230 nan 0.000 0.577 41 K N 5.008 125.530 120.400 0.203 0.000 2.447 41 K HA 0.038 4.353 4.320 -0.010 0.000 0.281 41 K C -1.591 175.144 176.600 0.225 0.000 1.031 41 K CA -0.624 55.754 56.287 0.152 0.000 1.019 41 K CB 0.718 33.269 32.500 0.085 0.000 0.918 41 K HN 0.358 nan 8.250 nan 0.000 0.476 42 P HA -0.062 nan 4.420 nan 0.000 0.218 42 P C -0.625 176.796 177.300 0.201 0.000 1.152 42 P CA 0.429 63.618 63.100 0.148 0.000 0.826 42 P CB 0.411 32.157 31.700 0.077 0.000 0.790 43 V N -0.921 119.079 119.914 0.144 0.000 2.888 43 V HA 0.537 4.651 4.120 -0.010 0.000 0.309 43 V C -0.882 175.229 176.094 0.027 0.000 1.114 43 V CA -0.589 61.775 62.300 0.107 0.000 0.940 43 V CB 2.240 34.112 31.823 0.082 0.000 1.021 43 V HN -0.067 nan 8.190 nan 0.000 0.426 44 N N 0.609 119.276 118.700 -0.055 0.000 2.636 44 N HA 0.592 5.326 4.740 -0.010 0.000 0.261 44 N C -1.374 173.949 175.510 -0.311 0.000 1.195 44 N CA -0.275 52.653 53.050 -0.204 0.000 0.902 44 N CB 2.437 40.701 38.487 -0.372 0.000 1.627 44 N HN 0.654 nan 8.380 nan 0.000 0.491 45 T N 2.177 116.454 114.554 -0.462 0.000 2.829 45 T HA 0.554 4.898 4.350 -0.010 0.000 0.280 45 T C -1.080 173.193 174.700 -0.712 0.000 0.999 45 T CA -0.191 61.558 62.100 -0.585 0.000 0.983 45 T CB 0.284 68.577 68.868 -0.957 0.000 0.968 45 T HN 0.249 nan 8.240 nan 0.000 0.446 46 F N 1.518 121.312 119.950 -0.260 0.000 2.443 46 F HA 0.585 5.106 4.527 -0.010 0.000 0.335 46 F C 0.054 175.659 175.800 -0.324 0.000 1.104 46 F CA -1.029 56.810 58.000 -0.269 0.000 1.013 46 F CB 1.438 40.331 39.000 -0.179 0.000 1.136 46 F HN 0.168 nan 8.300 nan 0.000 0.470 47 V N 3.168 123.026 119.914 -0.094 0.000 2.370 47 V HA 0.230 4.345 4.120 -0.010 0.000 0.283 47 V C -0.133 175.892 176.094 -0.114 0.000 1.023 47 V CA -0.810 61.465 62.300 -0.042 0.000 0.857 47 V CB 0.963 32.857 31.823 0.119 0.000 0.985 47 V HN 0.659 nan 8.190 nan 0.000 0.443 48 H N 4.440 123.556 119.070 0.077 0.000 2.588 48 H HA 0.475 5.028 4.556 -0.004 0.000 0.223 48 H C -0.322 175.036 175.328 0.051 0.000 1.804 48 H CA -0.181 55.896 56.048 0.047 0.000 1.269 48 H CB 0.450 30.209 29.762 -0.004 0.000 1.670 48 H HN 0.646 nan 8.280 nan 0.000 0.539 49 E N 0.744 121.028 120.200 0.138 0.000 2.446 49 E HA 0.179 4.524 4.350 -0.010 0.000 0.276 49 E C -0.092 176.568 176.600 0.099 0.000 0.969 49 E CA -0.784 55.684 56.400 0.114 0.000 0.800 49 E CB 1.914 31.682 29.700 0.113 0.000 1.341 49 E HN 0.387 nan 8.360 nan 0.000 0.460 50 S N 0.156 115.905 115.700 0.083 0.000 2.573 50 S HA 0.005 4.470 4.470 -0.010 0.000 0.277 50 S C 1.218 175.868 174.600 0.083 0.000 1.346 50 S CA -0.463 57.780 58.200 0.073 0.000 1.034 50 S CB 0.543 63.777 63.200 0.057 0.000 0.879 50 S HN 0.543 nan 8.310 nan 0.000 0.528 51 L N 2.680 123.951 121.223 0.079 0.000 2.042 51 L HA 0.009 4.343 4.340 -0.010 0.000 0.210 51 L C 2.640 179.552 176.870 0.069 0.000 1.076 51 L CA 2.460 57.353 54.840 0.089 0.000 0.749 51 L CB -1.618 40.488 42.059 0.078 0.000 0.893 51 L HN 0.967 nan 8.230 nan 0.000 0.432 52 A N -0.860 121.990 122.820 0.051 0.000 1.908 52 A HA -0.254 4.060 4.320 -0.010 0.000 0.218 52 A C 2.029 179.637 177.584 0.040 0.000 1.181 52 A CA 2.055 54.114 52.037 0.037 0.000 0.627 52 A CB -0.896 18.122 19.000 0.030 0.000 0.818 52 A HN 0.537 nan 8.150 nan 0.000 0.445 53 D N -0.556 119.877 120.400 0.054 0.000 2.144 53 D HA -0.075 4.559 4.640 -0.010 0.000 0.200 53 D C 2.048 178.390 176.300 0.070 0.000 0.978 53 D CA 1.341 55.378 54.000 0.061 0.000 0.833 53 D CB -0.268 40.574 40.800 0.071 0.000 0.961 53 D HN 0.232 nan 8.370 nan 0.000 0.470 54 V N 0.671 120.638 119.914 0.088 0.000 2.379 54 V HA -0.200 3.915 4.120 -0.010 0.000 0.245 54 V C 2.365 178.477 176.094 0.030 0.000 1.044 54 V CA 1.354 63.716 62.300 0.104 0.000 1.036 54 V CB -0.488 31.452 31.823 0.195 0.000 0.664 54 V HN 0.175 nan 8.190 nan 0.000 0.453 55 Q N 0.123 119.927 119.800 0.007 0.000 2.170 55 Q HA -0.155 4.179 4.340 -0.010 0.000 0.203 55 Q C 2.345 178.311 176.000 -0.057 0.000 0.976 55 Q CA 1.631 57.400 55.803 -0.056 0.000 0.858 55 Q CB -0.412 28.305 28.738 -0.035 0.000 0.907 55 Q HN 0.672 nan 8.270 nan 0.000 0.433 56 A N 0.329 123.141 122.820 -0.015 0.000 2.070 56 A HA -0.107 4.208 4.320 -0.010 0.000 0.220 56 A C 2.223 179.801 177.584 -0.009 0.000 1.159 56 A CA 0.905 52.937 52.037 -0.009 0.000 0.656 56 A CB -0.426 18.584 19.000 0.016 0.000 0.800 56 A HN 0.214 nan 8.150 nan 0.000 0.453 57 V N -0.916 118.997 119.914 -0.001 0.000 2.568 57 V HA -0.313 3.801 4.120 -0.010 0.000 0.253 57 V C 2.337 178.412 176.094 -0.033 0.000 1.072 57 V CA 1.852 64.168 62.300 0.028 0.000 1.084 57 V CB -1.158 30.694 31.823 0.049 0.000 0.676 57 V HN 0.711 nan 8.190 nan 0.000 0.469 58 c N -0.109 118.380 118.600 -0.185 0.000 2.466 58 c HA -0.031 4.533 4.570 -0.010 0.000 0.283 58 c C 2.458 176.256 174.090 -0.486 0.000 1.472 58 c CA 0.986 57.028 56.329 -0.480 0.000 1.765 58 c CB -1.378 40.851 42.510 -0.469 0.000 1.724 58 c HN 0.556 nan 8.230 nan 0.000 0.560 59 S N -0.437 115.158 115.700 -0.175 0.000 2.554 59 S HA 0.108 4.573 4.470 -0.010 0.000 0.226 59 S C 0.801 175.424 174.600 0.039 0.000 0.980 59 S CA -0.068 58.088 58.200 -0.073 0.000 0.939 59 S CB 0.188 63.366 63.200 -0.036 0.000 0.832 59 S HN 0.701 nan 8.310 nan 0.000 0.486 60 Q N 1.243 121.116 119.800 0.122 0.000 2.997 60 Q HA 0.357 4.691 4.340 -0.010 0.000 0.195 60 Q C 0.035 176.211 176.000 0.293 0.000 1.138 60 Q CA -0.702 55.214 55.803 0.188 0.000 0.552 60 Q CB 0.352 29.195 28.738 0.175 0.000 4.881 60 Q HN 0.049 nan 8.270 nan 0.000 0.330 61 K N 2.016 122.550 120.400 0.224 0.000 2.312 61 K HA 0.055 4.369 4.320 -0.010 0.000 0.287 61 K C -0.549 176.060 176.600 0.016 0.000 1.062 61 K CA 0.037 56.401 56.287 0.127 0.000 0.934 61 K CB 0.299 32.840 32.500 0.068 0.000 1.027 61 K HN 0.422 nan 8.250 nan 0.000 0.478 62 N N 3.767 122.404 118.700 -0.105 0.000 2.475 62 N HA 0.094 4.828 4.740 -0.010 0.000 0.267 62 N C -0.693 174.631 175.510 -0.309 0.000 1.169 62 N CA -0.442 52.310 53.050 -0.496 0.000 0.947 62 N CB 0.694 38.989 38.487 -0.321 0.000 1.061 62 N HN 0.372 nan 8.380 nan 0.000 0.466 63 V N 0.451 120.154 119.914 -0.351 0.000 3.130 63 V HA 0.819 4.933 4.120 -0.010 0.000 0.310 63 V C -0.124 175.857 176.094 -0.189 0.000 1.158 63 V CA -1.188 60.990 62.300 -0.203 0.000 1.029 63 V CB 0.987 32.721 31.823 -0.149 0.000 1.057 63 V HN 0.689 nan 8.190 nan 0.000 0.436 64 A N 0.691 123.437 122.820 -0.123 0.000 2.407 64 A HA 0.577 4.892 4.320 -0.010 0.000 0.248 64 A C 0.449 177.979 177.584 -0.090 0.000 1.082 64 A CA -0.061 51.918 52.037 -0.096 0.000 0.785 64 A CB -0.111 18.849 19.000 -0.066 0.000 1.020 64 A HN 1.223 nan 8.150 nan 0.000 0.489 65 c N 1.118 119.673 118.600 -0.074 0.000 2.580 65 c HA 0.233 4.797 4.570 -0.010 0.000 0.371 65 c C 1.982 176.040 174.090 -0.052 0.000 1.308 65 c CA -0.554 55.736 56.329 -0.064 0.000 2.428 65 c CB 0.353 42.833 42.510 -0.049 0.000 2.529 65 c HN 1.020 nan 8.230 nan 0.000 0.657 66 K N 1.515 121.886 120.400 -0.048 0.000 2.209 66 K HA -0.151 4.164 4.320 -0.010 0.000 0.204 66 K C 1.377 177.958 176.600 -0.032 0.000 1.048 66 K CA 1.692 57.958 56.287 -0.035 0.000 0.940 66 K CB -0.191 32.293 32.500 -0.027 0.000 0.729 66 K HN 0.760 nan 8.250 nan 0.000 0.451 67 N N -0.184 118.494 118.700 -0.037 0.000 2.461 67 N HA -0.017 4.717 4.740 -0.010 0.000 0.188 67 N C 0.964 176.457 175.510 -0.028 0.000 1.134 67 N CA 0.993 54.024 53.050 -0.032 0.000 0.878 67 N CB 0.455 38.917 38.487 -0.041 0.000 0.972 67 N HN 0.246 nan 8.380 nan 0.000 0.456 68 G N -0.854 107.929 108.800 -0.029 0.000 2.195 68 G HA2 -0.309 3.645 3.960 -0.010 0.000 0.246 68 G HA3 -0.309 3.645 3.960 -0.010 0.000 0.246 68 G C -0.124 174.761 174.900 -0.025 0.000 0.984 68 G CA 0.213 45.297 45.100 -0.026 0.000 0.633 68 G HN 0.513 nan 8.290 nan 0.000 0.525 69 Q N -0.339 119.448 119.800 -0.023 0.000 2.492 69 Q HA 0.501 4.835 4.340 -0.010 0.000 0.238 69 Q C 1.018 177.003 176.000 -0.024 0.000 1.045 69 Q CA 0.847 56.642 55.803 -0.014 0.000 0.934 69 Q CB 0.835 29.572 28.738 -0.002 0.000 1.276 69 Q HN 0.247 nan 8.270 nan 0.000 0.521 70 T N -0.524 114.020 114.554 -0.017 0.000 3.231 70 T HA 0.064 4.408 4.350 -0.010 0.000 0.292 70 T C -0.063 174.607 174.700 -0.051 0.000 1.001 70 T CA -0.304 61.769 62.100 -0.045 0.000 0.920 70 T CB -0.063 68.783 68.868 -0.036 0.000 1.140 70 T HN 0.638 nan 8.240 nan 0.000 0.525 71 N N 0.926 119.629 118.700 0.005 0.000 2.451 71 N HA 0.190 4.925 4.740 -0.010 0.000 0.264 71 N C -0.222 175.327 175.510 0.066 0.000 1.167 71 N CA -0.337 52.778 53.050 0.107 0.000 0.898 71 N CB -0.847 37.765 38.487 0.208 0.000 1.176 71 N HN 0.210 nan 8.380 nan 0.000 0.507 72 c N 0.408 118.911 118.600 -0.161 0.000 2.358 72 c HA 0.583 5.147 4.570 -0.010 0.000 0.354 72 c C -0.657 173.124 174.090 -0.514 0.000 1.183 72 c CA -0.306 55.925 56.329 -0.163 0.000 2.150 72 c CB -0.118 42.315 42.510 -0.128 0.000 2.361 72 c HN 0.446 nan 8.230 nan 0.000 0.535 73 Y N 0.645 120.910 120.300 -0.059 0.000 2.433 73 Y HA 0.444 4.988 4.550 -0.010 0.000 0.337 73 Y C -0.073 175.800 175.900 -0.045 0.000 1.026 73 Y CA -0.379 57.701 58.100 -0.034 0.000 1.037 73 Y CB 1.186 39.633 38.460 -0.023 0.000 1.245 73 Y HN 0.615 nan 8.280 nan 0.000 0.443 74 Q N 2.285 122.124 119.800 0.065 0.000 2.271 74 Q HA 0.501 4.835 4.340 -0.010 0.000 0.258 74 Q C -0.507 175.562 176.000 0.115 0.000 0.936 74 Q CA -0.844 54.986 55.803 0.045 0.000 0.909 74 Q CB 1.218 29.944 28.738 -0.019 0.000 1.253 74 Q HN 0.789 nan 8.270 nan 0.000 0.440 75 S N 2.993 118.778 115.700 0.142 0.000 2.549 75 S HA -0.047 4.417 4.470 -0.010 0.000 0.286 75 S C 0.532 175.295 174.600 0.272 0.000 1.314 75 S CA -0.402 57.919 58.200 0.201 0.000 1.062 75 S CB 0.499 63.810 63.200 0.185 0.000 0.865 75 S HN 0.804 nan 8.310 nan 0.000 0.498 76 Y N 3.695 124.084 120.300 0.148 0.000 2.242 76 Y HA 0.041 4.585 4.550 -0.009 0.000 0.291 76 Y C 0.941 176.987 175.900 0.244 0.000 1.137 76 Y CA 1.310 59.497 58.100 0.146 0.000 1.181 76 Y CB -0.128 38.386 38.460 0.091 0.000 0.989 76 Y HN 0.705 nan 8.280 nan 0.000 0.527 77 S N -0.130 115.719 115.700 0.249 0.000 2.638 77 S HA 0.328 4.792 4.470 -0.010 0.000 0.298 77 S C -0.180 174.354 174.600 -0.109 0.000 1.111 77 S CA -0.370 57.879 58.200 0.081 0.000 1.027 77 S CB 1.229 64.508 63.200 0.132 0.000 1.064 77 S HN 0.373 nan 8.310 nan 0.000 0.525 78 T N 0.322 114.652 114.554 -0.373 0.000 2.900 78 T HA 0.511 4.855 4.350 -0.010 0.000 0.307 78 T C -0.168 174.458 174.700 -0.122 0.000 1.065 78 T CA -0.287 61.567 62.100 -0.410 0.000 1.105 78 T CB -0.067 68.576 68.868 -0.375 0.000 0.979 78 T HN 0.489 nan 8.240 nan 0.000 0.544 79 M N 1.595 121.163 119.600 -0.054 0.000 2.572 79 M HA 0.367 4.842 4.480 -0.010 0.000 0.299 79 M C 0.119 176.448 176.300 0.049 0.000 1.205 79 M CA -0.891 54.428 55.300 0.031 0.000 0.876 79 M CB 2.639 35.293 32.600 0.090 0.000 1.728 79 M HN 0.762 nan 8.290 nan 0.000 0.458 80 S N 3.244 118.988 115.700 0.073 0.000 2.488 80 S HA 0.543 5.008 4.470 -0.010 0.000 0.278 80 S C -0.643 174.066 174.600 0.181 0.000 1.259 80 S CA -0.521 57.736 58.200 0.094 0.000 1.061 80 S CB -0.309 62.940 63.200 0.080 0.000 0.910 80 S HN 0.541 nan 8.310 nan 0.000 0.491 81 I N 1.846 122.513 120.570 0.160 0.000 2.865 81 I HA 0.677 4.841 4.170 -0.010 0.000 0.302 81 I C -0.909 175.296 176.117 0.148 0.000 1.140 81 I CA -0.766 60.626 61.300 0.153 0.000 1.021 81 I CB 2.533 40.587 38.000 0.090 0.000 1.233 81 I HN 0.330 nan 8.210 nan 0.000 0.427 82 T N 2.324 116.960 114.554 0.136 0.000 2.809 82 T HA 0.367 4.711 4.350 -0.010 0.000 0.284 82 T C -1.011 173.747 174.700 0.096 0.000 0.992 82 T CA -0.394 61.779 62.100 0.121 0.000 0.957 82 T CB 1.066 70.021 68.868 0.145 0.000 0.942 82 T HN 0.500 nan 8.240 nan 0.000 0.439 83 D N 1.887 122.327 120.400 0.066 0.000 2.225 83 D HA 0.366 5.000 4.640 -0.010 0.000 0.248 83 D C -0.422 175.937 176.300 0.099 0.000 1.096 83 D CA -0.288 53.739 54.000 0.046 0.000 0.863 83 D CB 1.062 41.890 40.800 0.047 0.000 1.156 83 D HN 0.489 nan 8.370 nan 0.000 0.450 84 c N 3.002 121.653 118.600 0.086 0.000 2.298 84 c HA 0.538 5.103 4.570 -0.010 0.000 0.323 84 c C 0.479 174.692 174.090 0.205 0.000 1.284 84 c CA -0.808 55.601 56.329 0.134 0.000 1.577 84 c CB 0.337 42.839 42.510 -0.013 0.000 2.249 84 c HN 0.449 nan 8.230 nan 0.000 0.497 85 R N 2.312 122.989 120.500 0.296 0.000 2.476 85 R HA 0.294 4.628 4.340 -0.010 0.000 0.305 85 R C -0.328 176.105 176.300 0.221 0.000 0.965 85 R CA -0.277 55.967 56.100 0.240 0.000 0.867 85 R CB 1.088 31.465 30.300 0.128 0.000 1.176 85 R HN 0.920 nan 8.270 nan 0.000 0.447 86 E N 2.478 122.740 120.200 0.103 0.000 2.452 86 E HA -0.028 4.316 4.350 -0.010 0.000 0.261 86 E C -0.258 176.255 176.600 -0.144 0.000 0.987 86 E CA 0.141 56.380 56.400 -0.268 0.000 0.926 86 E CB 0.768 30.308 29.700 -0.265 0.000 0.934 86 E HN 0.622 nan 8.360 nan 0.000 0.452 87 T N 1.051 115.495 114.554 -0.183 0.000 2.828 87 T HA 0.250 4.594 4.350 -0.010 0.000 0.290 87 T C 1.304 175.959 174.700 -0.075 0.000 1.019 87 T CA -0.322 61.726 62.100 -0.087 0.000 1.031 87 T CB 1.453 70.278 68.868 -0.072 0.000 1.001 87 T HN 0.515 nan 8.240 nan 0.000 0.531 88 G N 0.191 108.966 108.800 -0.041 0.000 2.432 88 G HA2 -0.106 3.848 3.960 -0.010 0.000 0.219 88 G HA3 -0.106 3.848 3.960 -0.010 0.000 0.219 88 G C 1.483 176.362 174.900 -0.034 0.000 1.135 88 G CA 0.534 45.616 45.100 -0.030 0.000 0.767 88 G HN 0.700 nan 8.290 nan 0.000 0.550 89 S N -0.286 115.391 115.700 -0.038 0.000 2.556 89 S HA 0.232 4.696 4.470 -0.010 0.000 0.216 89 S C 1.184 175.757 174.600 -0.045 0.000 0.970 89 S CA -0.196 57.985 58.200 -0.033 0.000 0.912 89 S CB 0.232 63.417 63.200 -0.025 0.000 0.790 89 S HN 0.320 nan 8.310 nan 0.000 0.504 90 S N 2.195 117.850 115.700 -0.075 0.000 2.546 90 S HA 0.186 4.651 4.470 -0.010 0.000 0.290 90 S C -0.324 174.245 174.600 -0.052 0.000 1.290 90 S CA 0.192 58.334 58.200 -0.097 0.000 1.069 90 S CB 0.175 63.260 63.200 -0.193 0.000 0.846 90 S HN 0.321 nan 8.310 nan 0.000 0.495 91 K N 3.595 123.978 120.400 -0.028 0.000 2.601 91 K HA 0.189 4.504 4.320 -0.010 0.000 0.249 91 K C -1.407 175.226 176.600 0.055 0.000 0.966 91 K CA -0.692 55.608 56.287 0.021 0.000 0.827 91 K CB 1.101 33.610 32.500 0.015 0.000 1.178 91 K HN 0.727 nan 8.250 nan 0.000 0.437 92 Y N 5.596 125.881 120.300 -0.025 0.000 2.895 92 Y HA -0.043 4.501 4.550 -0.010 0.000 0.334 92 Y C -1.370 174.526 175.900 -0.007 0.000 1.261 92 Y CA -0.174 57.921 58.100 -0.009 0.000 1.560 92 Y CB 0.812 39.271 38.460 -0.001 0.000 1.253 92 Y HN 0.539 nan 8.280 nan 0.000 0.582 93 P HA 0.088 nan 4.420 nan 0.000 0.267 93 P C -0.701 176.341 177.300 -0.430 0.000 1.289 93 P CA 0.337 62.833 63.100 -1.006 0.000 0.866 93 P CB 0.484 31.687 31.700 -0.828 0.000 1.309 94 N N 0.726 119.305 118.700 -0.202 0.000 3.324 94 N HA 0.090 4.825 4.740 -0.010 0.000 0.302 94 N C -0.329 175.140 175.510 -0.069 0.000 1.360 94 N CA -0.128 52.855 53.050 -0.111 0.000 1.190 94 N CB -0.536 37.905 38.487 -0.077 0.000 1.462 94 N HN 0.107 nan 8.380 nan 0.000 0.532 95 c N 1.258 119.833 118.600 -0.041 0.000 2.648 95 c HA 0.469 5.033 4.570 -0.010 0.000 0.415 95 c C 1.152 175.204 174.090 -0.064 0.000 1.366 95 c CA -0.735 55.575 56.329 -0.032 0.000 1.756 95 c CB -1.232 41.361 42.510 0.139 0.000 2.549 95 c HN 0.535 nan 8.230 nan 0.000 0.597 96 A N 3.698 126.351 122.820 -0.278 0.000 2.365 96 A HA 0.871 5.186 4.320 -0.010 0.000 0.318 96 A C -1.337 175.975 177.584 -0.454 0.000 1.091 96 A CA -0.371 51.552 52.037 -0.190 0.000 0.763 96 A CB 0.803 19.742 19.000 -0.102 0.000 1.248 96 A HN 0.806 nan 8.150 nan 0.000 0.442 97 Y N 0.283 120.602 120.300 0.031 0.000 2.524 97 Y HA 0.484 5.028 4.550 -0.010 0.000 0.347 97 Y C 0.140 176.069 175.900 0.049 0.000 1.005 97 Y CA -0.669 57.459 58.100 0.045 0.000 1.025 97 Y CB 2.264 40.761 38.460 0.062 0.000 1.275 97 Y HN 0.704 nan 8.280 nan 0.000 0.460 98 K N 1.330 121.848 120.400 0.196 0.000 2.234 98 K HA 0.431 4.745 4.320 -0.010 0.000 0.282 98 K C -0.923 175.781 176.600 0.173 0.000 1.039 98 K CA -0.228 56.145 56.287 0.144 0.000 0.928 98 K CB 0.757 33.314 32.500 0.095 0.000 1.039 98 K HN 0.711 nan 8.250 nan 0.000 0.470 99 T N 3.068 117.709 114.554 0.145 0.000 2.744 99 T HA 0.224 4.568 4.350 -0.010 0.000 0.291 99 T C -0.845 173.907 174.700 0.086 0.000 0.957 99 T CA -0.312 61.873 62.100 0.141 0.000 1.002 99 T CB 1.212 70.171 68.868 0.150 0.000 0.919 99 T HN 0.502 nan 8.240 nan 0.000 0.468 100 T N 3.859 118.458 114.554 0.075 0.000 2.847 100 T HA 0.365 4.710 4.350 -0.010 0.000 0.291 100 T C -0.414 174.300 174.700 0.024 0.000 0.998 100 T CA -0.727 61.399 62.100 0.043 0.000 0.967 100 T CB 1.536 70.433 68.868 0.048 0.000 0.954 100 T HN 0.429 nan 8.240 nan 0.000 0.441 101 Q N 2.514 122.308 119.800 -0.009 0.000 2.256 101 Q HA 0.742 5.076 4.340 -0.010 0.000 0.254 101 Q C -0.916 175.074 176.000 -0.016 0.000 0.916 101 Q CA -0.307 55.474 55.803 -0.035 0.000 0.932 101 Q CB 0.949 29.629 28.738 -0.096 0.000 1.207 101 Q HN 0.887 nan 8.270 nan 0.000 0.426 102 A N 3.902 126.721 122.820 -0.000 0.000 2.588 102 A HA 0.591 4.905 4.320 -0.010 0.000 0.290 102 A C -1.576 176.013 177.584 0.009 0.000 1.136 102 A CA -0.820 51.220 52.037 0.006 0.000 0.681 102 A CB 1.448 20.462 19.000 0.023 0.000 1.282 102 A HN 0.838 nan 8.150 nan 0.000 0.421 103 N N 0.620 119.318 118.700 -0.002 0.000 2.569 103 N HA 0.454 5.188 4.740 -0.010 0.000 0.254 103 N C -1.287 174.198 175.510 -0.041 0.000 1.004 103 N CA -0.195 52.843 53.050 -0.018 0.000 0.904 103 N CB 0.505 38.972 38.487 -0.032 0.000 1.165 103 N HN 0.563 nan 8.380 nan 0.000 0.513 104 K N 1.461 121.840 120.400 -0.036 0.000 2.512 104 K HA 0.328 4.642 4.320 -0.010 0.000 0.263 104 K C -0.919 175.631 176.600 -0.084 0.000 0.966 104 K CA -0.856 55.406 56.287 -0.042 0.000 0.851 104 K CB 1.853 34.389 32.500 0.059 0.000 1.395 104 K HN 0.433 nan 8.250 nan 0.000 0.440 105 H N 1.785 120.877 119.070 0.037 0.000 2.815 105 H HA 0.138 4.690 4.556 -0.007 0.000 0.350 105 H C 0.210 175.569 175.328 0.052 0.000 1.080 105 H CA 0.327 56.394 56.048 0.032 0.000 1.433 105 H CB 0.495 30.255 29.762 -0.004 0.000 1.432 105 H HN 0.489 nan 8.280 nan 0.000 0.592 106 I N 0.006 120.673 120.570 0.160 0.000 2.750 106 I HA 0.505 4.669 4.170 -0.010 0.000 0.308 106 I C -0.800 175.284 176.117 -0.055 0.000 1.016 106 I CA -1.123 60.216 61.300 0.064 0.000 1.098 106 I CB 1.579 39.676 38.000 0.162 0.000 1.279 106 I HN 0.191 nan 8.210 nan 0.000 0.454 107 I N 5.391 125.799 120.570 -0.270 0.000 2.447 107 I HA 0.498 4.662 4.170 -0.010 0.000 0.287 107 I C -0.287 175.591 176.117 -0.398 0.000 1.023 107 I CA -0.537 60.616 61.300 -0.244 0.000 1.083 107 I CB 1.910 39.797 38.000 -0.189 0.000 1.245 107 I HN 0.562 nan 8.210 nan 0.000 0.434 108 V N 2.552 122.337 119.914 -0.216 0.000 2.864 108 V HA 0.996 5.110 4.120 -0.010 0.000 0.314 108 V C -0.042 176.001 176.094 -0.084 0.000 1.073 108 V CA -0.941 61.244 62.300 -0.192 0.000 0.956 108 V CB 1.661 33.371 31.823 -0.188 0.000 1.023 108 V HN 0.792 nan 8.190 nan 0.000 0.435 109 A N 2.128 124.915 122.820 -0.056 0.000 2.309 109 A HA 0.744 5.058 4.320 -0.010 0.000 0.298 109 A C -0.089 177.410 177.584 -0.142 0.000 1.165 109 A CA -0.297 51.740 52.037 0.001 0.000 0.821 109 A CB 0.365 19.453 19.000 0.147 0.000 1.102 109 A HN 1.158 nan 8.150 nan 0.000 0.500 110 c N 1.578 120.071 118.600 -0.178 0.000 2.507 110 c HA 0.821 5.386 4.570 -0.010 0.000 0.319 110 c C 0.054 173.819 174.090 -0.541 0.000 1.208 110 c CA -0.474 55.504 56.329 -0.585 0.000 1.619 110 c CB 0.795 42.636 42.510 -1.115 0.000 2.230 110 c HN 0.963 nan 8.230 nan 0.000 0.492 111 E N 0.343 120.243 120.200 -0.500 0.000 2.412 111 E HA 0.633 4.977 4.350 -0.010 0.000 0.279 111 E C -0.217 176.375 176.600 -0.013 0.000 0.984 111 E CA -0.315 56.023 56.400 -0.104 0.000 0.788 111 E CB 2.365 32.041 29.700 -0.041 0.000 1.277 111 E HN 1.255 nan 8.360 nan 0.000 0.455 112 G N 1.683 110.582 108.800 0.166 0.000 2.566 112 G HA2 -0.136 3.818 3.960 -0.010 0.000 0.599 112 G HA3 -0.136 3.818 3.960 -0.010 0.000 0.599 112 G C -1.233 173.748 174.900 0.136 0.000 1.292 112 G CA -0.574 44.587 45.100 0.102 0.000 0.922 112 G HN 0.486 nan 8.290 nan 0.000 0.514 113 N N 1.357 120.096 118.700 0.065 0.000 2.576 113 N HA 0.592 5.326 4.740 -0.010 0.000 0.269 113 N C -1.591 173.936 175.510 0.027 0.000 1.058 113 N CA -1.057 52.021 53.050 0.047 0.000 0.860 113 N CB 1.109 39.611 38.487 0.024 0.000 1.249 113 N HN 0.730 nan 8.380 nan 0.000 0.525 114 P HA 0.155 nan 4.420 nan 0.000 0.274 114 P C -0.984 176.358 177.300 0.070 0.000 1.237 114 P CA -0.233 62.890 63.100 0.037 0.000 0.793 114 P CB 0.654 32.362 31.700 0.014 0.000 0.977 115 Y N 2.293 122.543 120.300 -0.083 0.000 2.539 115 Y HA 0.353 4.898 4.550 -0.009 0.000 0.352 115 Y C 0.103 175.916 175.900 -0.144 0.000 1.004 115 Y CA -0.311 57.721 58.100 -0.113 0.000 1.278 115 Y CB -0.163 38.216 38.460 -0.134 0.000 1.136 115 Y HN 0.252 nan 8.280 nan 0.000 0.528 116 V N 4.105 123.822 119.914 -0.328 0.000 3.130 116 V HA 0.753 4.868 4.120 -0.010 0.000 0.310 116 V C -2.998 172.805 176.094 -0.486 0.000 1.158 116 V CA -3.322 58.777 62.300 -0.335 0.000 1.029 116 V CB 2.026 33.734 31.823 -0.192 0.000 1.057 116 V HN 0.477 nan 8.190 nan 0.000 0.436 117 P HA 0.319 nan 4.420 nan 0.000 0.271 117 P C 0.457 177.273 177.300 -0.807 0.000 1.216 117 P CA 0.279 62.874 63.100 -0.842 0.000 0.771 117 P CB 1.111 31.970 31.700 -1.402 0.000 0.864 118 V N -0.370 119.195 119.914 -0.583 0.000 3.562 118 V HA 0.347 4.461 4.120 -0.010 0.000 0.270 118 V C 0.075 175.910 176.094 -0.432 0.000 1.418 118 V CA 0.579 62.623 62.300 -0.428 0.000 1.033 118 V CB -0.438 31.116 31.823 -0.450 0.000 0.820 118 V HN 0.446 nan 8.190 nan 0.000 0.441 119 H N -0.285 118.843 119.070 0.097 0.000 2.930 119 H HA 0.485 5.035 4.556 -0.010 0.000 0.371 119 H C -1.857 173.598 175.328 0.212 0.000 1.169 119 H CA -0.866 55.322 56.048 0.233 0.000 1.157 119 H CB 2.382 32.200 29.762 0.093 0.000 1.789 119 H HN 0.244 nan 8.280 nan 0.000 0.547 120 F N 1.921 121.932 119.950 0.102 0.000 2.404 120 F HA 0.113 4.635 4.527 -0.010 0.000 0.358 120 F C 0.880 176.646 175.800 -0.058 0.000 1.120 120 F CA -0.155 57.772 58.000 -0.122 0.000 1.144 120 F CB 0.629 39.150 39.000 -0.798 0.000 1.133 120 F HN 0.566 nan 8.300 nan 0.000 0.495 121 D N 3.576 123.713 120.400 -0.437 0.000 2.269 121 D HA 0.398 5.032 4.640 -0.010 0.000 0.220 121 D C -0.280 175.920 176.300 -0.167 0.000 0.962 121 D CA 1.062 54.940 54.000 -0.204 0.000 0.884 121 D CB 0.478 41.174 40.800 -0.174 0.000 1.023 121 D HN 0.593 nan 8.370 nan 0.000 0.484 122 A N -1.071 121.529 122.820 -0.366 0.000 2.544 122 A HA 0.582 4.897 4.320 -0.010 0.000 0.291 122 A C -1.323 176.228 177.584 -0.055 0.000 1.055 122 A CA -0.286 51.710 52.037 -0.069 0.000 0.651 122 A CB 0.829 19.798 19.000 -0.053 0.000 1.296 122 A HN 0.187 nan 8.150 nan 0.000 0.431 123 S N -0.719 115.059 115.700 0.130 0.000 2.599 123 S HA 0.929 5.394 4.470 -0.010 0.000 0.294 123 S C -0.243 174.417 174.600 0.100 0.000 1.094 123 S CA -0.004 58.282 58.200 0.145 0.000 0.931 123 S CB 1.249 64.594 63.200 0.241 0.000 1.093 123 S HN 2.331 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.981 119.914 0.111 0.000 2.409 124 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 124 V CA 0.000 62.356 62.300 0.094 0.000 1.235 124 V CB 0.000 31.851 31.823 0.046 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556