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 3lxo_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 0.000 176.604 176.600 0.007 0.000 0.988 1 K CA 0.000 56.291 56.287 0.006 0.000 0.838 1 K CB 0.000 32.503 32.500 0.005 0.000 1.064 2 E N 2.472 122.675 120.200 0.006 0.000 2.338 2 E HA 0.256 4.605 4.350 -0.002 0.000 0.272 2 E C -0.092 176.513 176.600 0.008 0.000 1.029 2 E CA 0.399 56.802 56.400 0.006 0.000 0.872 2 E CB 1.322 31.024 29.700 0.003 0.000 1.015 2 E HN 0.577 nan 8.360 nan 0.000 0.417 3 T N 0.957 115.516 114.554 0.008 0.000 2.813 3 T HA 0.283 4.632 4.350 -0.002 0.000 0.297 3 T C 1.153 175.855 174.700 0.003 0.000 1.036 3 T CA -0.162 61.942 62.100 0.007 0.000 1.044 3 T CB 1.539 70.410 68.868 0.006 0.000 0.993 3 T HN 0.491 nan 8.240 nan 0.000 0.535 4 A N 1.338 124.154 122.820 -0.008 0.000 1.930 4 A HA 0.219 4.538 4.320 -0.002 0.000 0.217 4 A C 2.629 180.201 177.584 -0.021 0.000 1.175 4 A CA 1.595 53.612 52.037 -0.035 0.000 0.627 4 A CB -1.469 17.493 19.000 -0.064 0.000 0.815 4 A HN 1.221 nan 8.150 nan 0.000 0.443 5 A N -0.165 122.645 122.820 -0.016 0.000 1.930 5 A HA 0.204 4.523 4.320 -0.002 0.000 0.217 5 A C 2.470 180.099 177.584 0.074 0.000 1.175 5 A CA 1.906 53.945 52.037 0.003 0.000 0.627 5 A CB -0.899 18.085 19.000 -0.026 0.000 0.815 5 A HN 0.996 nan 8.150 nan 0.000 0.443 6 A N -0.207 122.641 122.820 0.046 0.000 1.930 6 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 6 A C 2.114 179.728 177.584 0.050 0.000 1.175 6 A CA 1.910 53.977 52.037 0.049 0.000 0.627 6 A CB -0.420 18.595 19.000 0.025 0.000 0.815 6 A HN 0.547 nan 8.150 nan 0.000 0.443 7 K N -1.428 118.996 120.400 0.040 0.000 2.057 7 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 7 K C 1.768 178.383 176.600 0.024 0.000 1.049 7 K CA 1.626 57.920 56.287 0.012 0.000 0.931 7 K CB -0.337 32.165 32.500 0.003 0.000 0.714 7 K HN 0.402 nan 8.250 nan 0.000 0.440 8 F N 2.182 122.114 119.950 -0.029 0.000 2.134 8 F HA -0.163 4.362 4.527 -0.003 0.000 0.299 8 F C 1.752 177.586 175.800 0.056 0.000 1.097 8 F CA 1.771 59.809 58.000 0.063 0.000 1.264 8 F CB -0.029 38.994 39.000 0.038 0.000 1.001 8 F HN 0.133 nan 8.300 nan 0.000 0.479 9 E N -0.076 120.257 120.200 0.221 0.000 2.051 9 E HA -0.264 4.085 4.350 -0.002 0.000 0.192 9 E C 2.336 178.921 176.600 -0.025 0.000 0.991 9 E CA 1.375 57.848 56.400 0.121 0.000 0.799 9 E CB -0.309 29.469 29.700 0.131 0.000 0.748 9 E HN 0.384 nan 8.360 nan 0.000 0.449 10 R N 0.914 121.386 120.500 -0.047 0.000 2.075 10 R HA -0.161 4.178 4.340 -0.002 0.000 0.232 10 R C 2.139 178.344 176.300 -0.159 0.000 1.126 10 R CA 1.556 57.615 56.100 -0.068 0.000 0.963 10 R CB 0.059 30.326 30.300 -0.056 0.000 0.858 10 R HN 0.203 nan 8.270 nan 0.000 0.435 11 Q N -1.416 118.169 119.800 -0.357 0.000 2.245 11 Q HA -0.087 4.252 4.340 -0.002 0.000 0.201 11 Q C 1.025 176.404 176.000 -1.035 0.000 0.955 11 Q CA 0.875 56.255 55.803 -0.706 0.000 0.870 11 Q CB 0.362 28.521 28.738 -0.964 0.000 0.945 11 Q HN 0.573 nan 8.270 nan 0.000 0.461 12 H N -2.001 116.731 119.070 -0.564 0.000 3.241 12 H HA 0.246 4.800 4.556 -0.003 0.000 0.260 12 H C 0.061 175.210 175.328 -0.298 0.000 1.084 12 H CA 0.028 55.665 56.048 -0.685 0.000 1.203 12 H CB 0.896 30.016 29.762 -1.071 0.000 1.524 12 H HN 0.094 nan 8.280 nan 0.000 0.521 13 M N 1.457 121.044 119.600 -0.023 0.000 2.180 13 M HA 0.209 4.688 4.480 -0.002 0.000 0.350 13 M C -0.517 175.857 176.300 0.123 0.000 1.125 13 M CA -0.275 55.069 55.300 0.073 0.000 1.031 13 M CB 1.487 34.142 32.600 0.091 0.000 1.623 13 M HN -0.024 nan 8.290 nan 0.000 0.451 14 D N 1.497 121.949 120.400 0.087 0.000 2.429 14 D HA 0.213 4.852 4.640 -0.002 0.000 0.255 14 D C 0.498 176.880 176.300 0.137 0.000 1.257 14 D CA -0.115 53.937 54.000 0.086 0.000 0.890 14 D CB 0.839 41.679 40.800 0.066 0.000 1.267 14 D HN 0.560 nan 8.370 nan 0.000 0.521 15 S N 0.459 116.224 115.700 0.109 0.000 2.593 15 S HA -0.064 4.405 4.470 -0.002 0.000 0.217 15 S C 1.669 176.329 174.600 0.099 0.000 0.966 15 S CA 0.530 58.797 58.200 0.112 0.000 0.914 15 S CB -0.099 63.150 63.200 0.083 0.000 0.776 15 S HN 0.270 nan 8.310 nan 0.000 0.523 16 S N 0.693 116.450 115.700 0.095 0.000 2.496 16 S HA 0.115 4.584 4.470 -0.002 0.000 0.224 16 S C 0.563 175.196 174.600 0.056 0.000 0.996 16 S CA 0.059 58.296 58.200 0.062 0.000 0.927 16 S CB -0.439 62.787 63.200 0.042 0.000 0.774 16 S HN 0.483 nan 8.310 nan 0.000 0.524 17 T N 1.376 115.983 114.554 0.087 0.000 2.907 17 T HA 0.503 4.852 4.350 -0.002 0.000 0.292 17 T C 0.826 175.493 174.700 -0.054 0.000 1.043 17 T CA -0.244 61.857 62.100 0.002 0.000 1.003 17 T CB 1.904 70.749 68.868 -0.038 0.000 1.084 17 T HN 0.232 nan 8.240 nan 0.000 0.483 18 S N -0.021 115.601 115.700 -0.130 0.000 2.501 18 S HA 0.542 5.011 4.470 -0.002 0.000 0.220 18 S C 0.680 175.079 174.600 -0.334 0.000 0.997 18 S CA 0.120 58.240 58.200 -0.132 0.000 0.919 18 S CB -0.007 63.146 63.200 -0.079 0.000 0.778 18 S HN 1.181 nan 8.310 nan 0.000 0.523 19 A N 0.115 122.587 122.820 -0.580 0.000 2.583 19 A HA 0.730 5.049 4.320 -0.002 0.000 0.292 19 A C -0.707 176.450 177.584 -0.711 0.000 1.045 19 A CA -0.495 51.105 52.037 -0.729 0.000 0.672 19 A CB 0.088 18.889 19.000 -0.331 0.000 1.283 19 A HN 0.994 nan 8.150 nan 0.000 0.419 20 A N 0.564 122.945 122.820 -0.731 0.000 2.492 20 A HA 0.536 4.855 4.320 -0.002 0.000 0.254 20 A C 0.733 178.145 177.584 -0.286 0.000 1.091 20 A CA 0.666 52.321 52.037 -0.636 0.000 0.768 20 A CB -0.251 18.348 19.000 -0.668 0.000 1.028 20 A HN 1.376 nan 8.150 nan 0.000 0.498 21 S N 0.765 116.363 115.700 -0.170 0.000 2.650 21 S HA 0.319 4.788 4.470 -0.002 0.000 0.240 21 S C 0.296 174.876 174.600 -0.033 0.000 1.007 21 S CA 0.377 58.524 58.200 -0.089 0.000 0.984 21 S CB -0.018 63.137 63.200 -0.074 0.000 0.910 21 S HN 0.989 nan 8.310 nan 0.000 0.509 22 S N 0.875 116.572 115.700 -0.005 0.000 2.543 22 S HA 0.322 4.791 4.470 -0.002 0.000 0.271 22 S C 0.885 175.523 174.600 0.064 0.000 1.148 22 S CA -0.149 58.072 58.200 0.035 0.000 0.914 22 S CB 1.411 64.645 63.200 0.056 0.000 1.096 22 S HN 0.163 nan 8.310 nan 0.000 0.471 23 S N 3.454 119.185 115.700 0.052 0.000 2.469 23 S HA -0.095 4.374 4.470 -0.002 0.000 0.238 23 S C 1.133 175.787 174.600 0.090 0.000 0.998 23 S CA 1.522 59.762 58.200 0.067 0.000 0.957 23 S CB -0.590 62.639 63.200 0.048 0.000 0.764 23 S HN 0.711 nan 8.310 nan 0.000 0.514 24 N N 0.012 118.761 118.700 0.083 0.000 2.336 24 N HA 0.133 4.872 4.740 -0.002 0.000 0.189 24 N C 0.924 176.478 175.510 0.074 0.000 1.113 24 N CA -0.117 52.975 53.050 0.071 0.000 0.858 24 N CB -0.470 38.040 38.487 0.038 0.000 0.970 24 N HN 0.566 nan 8.380 nan 0.000 0.471 25 Y N 0.163 120.452 120.300 -0.018 0.000 2.081 25 Y HA -0.366 4.183 4.550 -0.002 0.000 0.280 25 Y C 2.125 177.979 175.900 -0.076 0.000 1.163 25 Y CA 1.914 59.981 58.100 -0.055 0.000 1.135 25 Y CB -0.535 37.896 38.460 -0.048 0.000 0.970 25 Y HN 0.149 nan 8.280 nan 0.000 0.498 26 c N 0.813 119.463 118.600 0.084 0.000 2.446 26 c HA -0.171 4.398 4.570 -0.002 0.000 0.277 26 c C 2.502 176.510 174.090 -0.136 0.000 1.275 26 c CA 1.183 57.487 56.329 -0.042 0.000 1.727 26 c CB -1.381 41.204 42.510 0.125 0.000 2.010 26 c HN 0.646 nan 8.230 nan 0.000 0.486 27 N N 0.904 119.614 118.700 0.017 0.000 2.104 27 N HA -0.164 4.575 4.740 -0.002 0.000 0.190 27 N C 1.770 177.242 175.510 -0.064 0.000 1.024 27 N CA 1.471 54.555 53.050 0.057 0.000 0.853 27 N CB -0.548 37.992 38.487 0.089 0.000 1.008 27 N HN 0.671 nan 8.380 nan 0.000 0.424 28 Q N -0.395 119.319 119.800 -0.142 0.000 2.046 28 Q HA 0.039 4.378 4.340 -0.002 0.000 0.200 28 Q C 1.971 177.804 176.000 -0.278 0.000 0.975 28 Q CA 0.968 56.658 55.803 -0.187 0.000 0.836 28 Q CB -0.028 28.588 28.738 -0.203 0.000 0.896 28 Q HN 0.298 nan 8.270 nan 0.000 0.428 29 M N -0.264 119.048 119.600 -0.479 0.000 2.156 29 M HA -0.056 4.423 4.480 -0.002 0.000 0.264 29 M C 2.095 178.222 176.300 -0.289 0.000 1.067 29 M CA 1.168 56.116 55.300 -0.587 0.000 1.131 29 M CB -0.562 31.283 32.600 -1.258 0.000 1.368 29 M HN 0.306 nan 8.290 nan 0.000 0.416 30 M N 0.015 119.477 119.600 -0.231 0.000 2.149 30 M HA -0.206 4.273 4.480 -0.002 0.000 0.261 30 M C 2.082 178.330 176.300 -0.086 0.000 1.064 30 M CA 1.572 56.773 55.300 -0.164 0.000 1.102 30 M CB -1.295 31.024 32.600 -0.468 0.000 1.369 30 M HN 0.276 nan 8.290 nan 0.000 0.408 31 K N -0.075 120.277 120.400 -0.080 0.000 2.062 31 K HA -0.053 4.266 4.320 -0.002 0.000 0.205 31 K C 1.982 178.552 176.600 -0.050 0.000 1.051 31 K CA 1.488 57.754 56.287 -0.035 0.000 0.941 31 K CB 0.172 32.657 32.500 -0.026 0.000 0.719 31 K HN 0.157 nan 8.250 nan 0.000 0.440 32 S N 0.713 116.359 115.700 -0.090 0.000 2.428 32 S HA 0.019 4.488 4.470 -0.002 0.000 0.230 32 S C 1.405 175.968 174.600 -0.062 0.000 1.014 32 S CA 0.660 58.811 58.200 -0.082 0.000 0.957 32 S CB -0.012 63.115 63.200 -0.121 0.000 0.784 32 S HN 0.254 nan 8.310 nan 0.000 0.499 33 R N 1.665 122.132 120.500 -0.055 0.000 2.335 33 R HA 0.237 4.576 4.340 -0.002 0.000 0.223 33 R C -0.195 176.088 176.300 -0.028 0.000 0.940 33 R CA -0.111 55.973 56.100 -0.026 0.000 1.086 33 R CB -0.865 29.452 30.300 0.029 0.000 1.073 33 R HN 0.277 nan 8.270 nan 0.000 0.504 34 N N 0.474 119.161 118.700 -0.023 0.000 2.754 34 N HA -0.176 4.563 4.740 -0.002 0.000 0.248 34 N C 0.219 175.723 175.510 -0.010 0.000 1.093 34 N CA 0.560 53.604 53.050 -0.010 0.000 0.699 34 N CB -1.523 36.958 38.487 -0.011 0.000 1.016 34 N HN 0.297 nan 8.380 nan 0.000 0.552 35 L N -0.561 120.653 121.223 -0.015 0.000 2.607 35 L HA 0.117 4.456 4.340 -0.002 0.000 0.228 35 L C 1.682 178.578 176.870 0.043 0.000 1.123 35 L CA 1.121 55.950 54.840 -0.019 0.000 0.890 35 L CB 0.128 42.143 42.059 -0.074 0.000 1.103 35 L HN 0.304 nan 8.230 nan 0.000 0.468 36 T N -5.941 108.661 114.554 0.080 0.000 3.145 36 T HA 0.147 4.496 4.350 -0.002 0.000 0.281 36 T C 1.366 176.190 174.700 0.207 0.000 1.003 36 T CA -0.412 61.789 62.100 0.169 0.000 0.901 36 T CB 0.319 69.305 68.868 0.196 0.000 1.112 36 T HN 0.022 nan 8.240 nan 0.000 0.535 37 K N 1.311 121.785 120.400 0.124 0.000 2.001 37 K HA -0.052 4.267 4.320 -0.002 0.000 0.208 37 K C 1.237 177.936 176.600 0.164 0.000 1.048 37 K CA 1.731 58.097 56.287 0.132 0.000 0.932 37 K CB 0.052 32.589 32.500 0.062 0.000 0.715 37 K HN 0.326 nan 8.250 nan 0.000 0.437 38 D N -0.653 119.758 120.400 0.018 0.000 2.423 38 D HA 0.026 4.665 4.640 -0.002 0.000 0.208 38 D C 0.425 176.395 176.300 -0.550 0.000 1.068 38 D CA 0.280 54.190 54.000 -0.150 0.000 0.860 38 D CB 0.728 41.471 40.800 -0.096 0.000 0.992 38 D HN 0.255 nan 8.370 nan 0.000 0.504 39 R N -1.068 119.198 120.500 -0.389 0.000 2.747 39 R HA 0.463 4.802 4.340 -0.002 0.000 0.272 39 R C -1.406 174.872 176.300 -0.036 0.000 1.032 39 R CA -0.684 55.149 56.100 -0.446 0.000 0.896 39 R CB 0.571 30.718 30.300 -0.256 0.000 1.253 39 R HN -0.195 nan 8.270 nan 0.000 0.461 40 c N 1.816 120.460 118.600 0.074 0.000 2.349 40 c HA 0.301 4.870 4.570 -0.002 0.000 0.348 40 c C 0.430 174.602 174.090 0.136 0.000 1.223 40 c CA -0.399 56.033 56.329 0.172 0.000 1.746 40 c CB -0.353 42.231 42.510 0.123 0.000 2.360 40 c HN 0.683 nan 8.230 nan 0.000 0.533 41 K N 4.842 125.344 120.400 0.170 0.000 2.436 41 K HA 0.049 4.368 4.320 -0.002 0.000 0.282 41 K C -1.426 175.294 176.600 0.200 0.000 1.044 41 K CA -0.657 55.702 56.287 0.121 0.000 1.028 41 K CB 0.789 33.321 32.500 0.053 0.000 0.919 41 K HN 0.372 nan 8.250 nan 0.000 0.474 42 P HA -0.106 nan 4.420 nan 0.000 0.217 42 P C -0.329 177.075 177.300 0.173 0.000 1.151 42 P CA 0.596 63.768 63.100 0.120 0.000 0.828 42 P CB 0.104 31.839 31.700 0.059 0.000 0.788 43 V N -3.619 116.370 119.914 0.125 0.000 2.888 43 V HA 0.792 4.911 4.120 -0.002 0.000 0.309 43 V C -1.262 174.840 176.094 0.013 0.000 1.114 43 V CA -1.142 61.215 62.300 0.094 0.000 0.940 43 V CB 1.963 33.828 31.823 0.071 0.000 1.021 43 V HN -0.079 nan 8.190 nan 0.000 0.426 44 N N 0.988 119.653 118.700 -0.058 0.000 2.516 44 N HA 0.640 5.379 4.740 -0.002 0.000 0.268 44 N C -1.260 174.055 175.510 -0.324 0.000 1.096 44 N CA -0.151 52.761 53.050 -0.231 0.000 0.954 44 N CB 2.647 40.902 38.487 -0.387 0.000 1.676 44 N HN 0.926 nan 8.380 nan 0.000 0.490 45 T N 2.593 116.861 114.554 -0.477 0.000 2.797 45 T HA 0.520 4.869 4.350 -0.002 0.000 0.279 45 T C -0.899 173.409 174.700 -0.652 0.000 0.991 45 T CA -0.164 61.607 62.100 -0.549 0.000 0.979 45 T CB 0.163 68.471 68.868 -0.935 0.000 0.943 45 T HN 0.240 nan 8.240 nan 0.000 0.444 46 F N 1.722 121.525 119.950 -0.246 0.000 2.421 46 F HA 0.570 5.097 4.527 0.000 0.000 0.337 46 F C 0.134 175.703 175.800 -0.384 0.000 1.105 46 F CA -0.975 56.862 58.000 -0.272 0.000 1.049 46 F CB 1.362 40.264 39.000 -0.163 0.000 1.139 46 F HN 0.174 nan 8.300 nan 0.000 0.479 47 V N 3.311 123.131 119.914 -0.156 0.000 2.398 47 V HA 0.234 4.354 4.120 -0.002 0.000 0.286 47 V C -0.152 175.830 176.094 -0.186 0.000 1.026 47 V CA -0.831 61.393 62.300 -0.126 0.000 0.868 47 V CB 1.098 32.959 31.823 0.062 0.000 0.982 47 V HN 0.655 nan 8.190 nan 0.000 0.443 48 H N 3.990 123.111 119.070 0.085 0.000 2.483 48 H HA 0.481 5.036 4.556 -0.001 0.000 0.224 48 H C -0.248 175.111 175.328 0.051 0.000 1.690 48 H CA -0.208 55.873 56.048 0.055 0.000 1.217 48 H CB 0.382 30.149 29.762 0.008 0.000 1.619 48 H HN 0.626 nan 8.280 nan 0.000 0.528 49 E N 0.705 120.984 120.200 0.133 0.000 2.410 49 E HA 0.215 4.564 4.350 -0.002 0.000 0.269 49 E C 0.017 176.673 176.600 0.092 0.000 0.937 49 E CA -0.800 55.663 56.400 0.104 0.000 0.793 49 E CB 1.866 31.623 29.700 0.094 0.000 1.314 49 E HN 0.342 nan 8.360 nan 0.000 0.447 50 S N 0.098 115.843 115.700 0.075 0.000 2.579 50 S HA 0.026 4.495 4.470 -0.002 0.000 0.275 50 S C 1.199 175.843 174.600 0.073 0.000 1.345 50 S CA -0.500 57.740 58.200 0.067 0.000 1.031 50 S CB 0.575 63.805 63.200 0.051 0.000 0.892 50 S HN 0.525 nan 8.310 nan 0.000 0.529 51 L N 2.656 123.922 121.223 0.072 0.000 2.042 51 L HA 0.011 4.350 4.340 -0.002 0.000 0.210 51 L C 2.657 179.559 176.870 0.053 0.000 1.076 51 L CA 2.457 57.344 54.840 0.078 0.000 0.749 51 L CB -1.663 40.439 42.059 0.072 0.000 0.893 51 L HN 0.970 nan 8.230 nan 0.000 0.432 52 A N -0.784 122.059 122.820 0.038 0.000 1.917 52 A HA -0.280 4.039 4.320 -0.002 0.000 0.219 52 A C 2.026 179.622 177.584 0.020 0.000 1.182 52 A CA 2.161 54.212 52.037 0.023 0.000 0.633 52 A CB -0.964 18.049 19.000 0.022 0.000 0.819 52 A HN 0.548 nan 8.150 nan 0.000 0.448 53 D N -0.735 119.686 120.400 0.034 0.000 2.178 53 D HA -0.059 4.580 4.640 -0.002 0.000 0.202 53 D C 1.990 178.307 176.300 0.029 0.000 0.974 53 D CA 1.210 55.230 54.000 0.034 0.000 0.841 53 D CB -0.184 40.645 40.800 0.048 0.000 0.953 53 D HN 0.246 nan 8.370 nan 0.000 0.478 54 V N 0.522 120.464 119.914 0.047 0.000 2.407 54 V HA -0.175 3.944 4.120 -0.002 0.000 0.245 54 V C 2.341 178.419 176.094 -0.027 0.000 1.041 54 V CA 1.237 63.569 62.300 0.053 0.000 1.040 54 V CB -0.428 31.483 31.823 0.148 0.000 0.671 54 V HN 0.156 nan 8.190 nan 0.000 0.455 55 Q N 0.187 119.964 119.800 -0.039 0.000 2.181 55 Q HA -0.171 4.168 4.340 -0.002 0.000 0.205 55 Q C 2.294 178.227 176.000 -0.112 0.000 0.980 55 Q CA 1.686 57.428 55.803 -0.101 0.000 0.862 55 Q CB -0.397 28.302 28.738 -0.066 0.000 0.905 55 Q HN 0.668 nan 8.270 nan 0.000 0.429 56 A N 0.235 123.013 122.820 -0.070 0.000 2.121 56 A HA -0.075 4.244 4.320 -0.002 0.000 0.218 56 A C 2.168 179.679 177.584 -0.122 0.000 1.154 56 A CA 0.725 52.719 52.037 -0.072 0.000 0.679 56 A CB -0.281 18.703 19.000 -0.026 0.000 0.795 56 A HN 0.205 nan 8.150 nan 0.000 0.458 57 V N -0.946 118.887 119.914 -0.134 0.000 2.594 57 V HA -0.283 3.836 4.120 -0.002 0.000 0.253 57 V C 2.254 178.190 176.094 -0.263 0.000 1.069 57 V CA 1.741 63.941 62.300 -0.166 0.000 1.082 57 V CB -1.095 30.664 31.823 -0.107 0.000 0.680 57 V HN 0.715 nan 8.190 nan 0.000 0.469 58 c N -0.070 118.313 118.600 -0.362 0.000 2.466 58 c HA -0.020 4.549 4.570 -0.002 0.000 0.283 58 c C 2.318 175.998 174.090 -0.684 0.000 1.472 58 c CA 0.897 56.813 56.329 -0.689 0.000 1.765 58 c CB -1.388 40.791 42.510 -0.552 0.000 1.724 58 c HN 0.548 nan 8.230 nan 0.000 0.560 59 S N -0.515 114.979 115.700 -0.343 0.000 2.593 59 S HA 0.139 4.608 4.470 -0.002 0.000 0.236 59 S C 0.580 175.115 174.600 -0.108 0.000 0.991 59 S CA -0.132 57.960 58.200 -0.181 0.000 0.963 59 S CB 0.217 63.370 63.200 -0.079 0.000 0.865 59 S HN 0.690 nan 8.310 nan 0.000 0.488 60 Q N 0.873 120.556 119.800 -0.195 0.000 2.838 60 Q HA 0.408 4.747 4.340 -0.002 0.000 0.189 60 Q C -0.297 175.645 176.000 -0.097 0.000 1.029 60 Q CA -0.971 54.558 55.803 -0.457 0.000 0.919 60 Q CB 0.303 28.515 28.738 -0.878 0.000 2.121 60 Q HN -0.099 nan 8.270 nan 0.000 0.455 61 K N 2.212 122.483 120.400 -0.214 0.000 2.419 61 K HA -0.025 4.294 4.320 -0.002 0.000 0.282 61 K C -0.453 176.153 176.600 0.011 0.000 1.056 61 K CA 0.382 56.705 56.287 0.060 0.000 1.035 61 K CB -0.253 32.303 32.500 0.093 0.000 0.921 61 K HN 0.417 nan 8.250 nan 0.000 0.472 62 N N 3.926 122.607 118.700 -0.031 0.000 2.442 62 N HA 0.205 4.944 4.740 -0.002 0.000 0.265 62 N C -0.774 174.583 175.510 -0.254 0.000 1.138 62 N CA -0.339 52.498 53.050 -0.354 0.000 0.956 62 N CB 0.525 38.872 38.487 -0.234 0.000 1.067 62 N HN 0.343 nan 8.380 nan 0.000 0.474 63 V N 0.297 120.020 119.914 -0.317 0.000 3.181 63 V HA 0.793 4.912 4.120 -0.002 0.000 0.308 63 V C -0.198 175.782 176.094 -0.189 0.000 1.214 63 V CA -1.249 60.937 62.300 -0.189 0.000 1.053 63 V CB 0.928 32.666 31.823 -0.141 0.000 1.069 63 V HN 0.678 nan 8.190 nan 0.000 0.441 64 A N 0.560 123.305 122.820 -0.126 0.000 2.425 64 A HA 0.565 4.884 4.320 -0.002 0.000 0.249 64 A C 0.482 178.006 177.584 -0.101 0.000 1.084 64 A CA -0.070 51.905 52.037 -0.104 0.000 0.781 64 A CB -0.249 18.708 19.000 -0.072 0.000 1.019 64 A HN 1.225 nan 8.150 nan 0.000 0.490 65 c N 1.581 120.125 118.600 -0.093 0.000 2.649 65 c HA 0.189 4.758 4.570 -0.002 0.000 0.377 65 c C 2.107 176.161 174.090 -0.060 0.000 1.321 65 c CA -0.481 55.801 56.329 -0.078 0.000 2.368 65 c CB 0.133 42.601 42.510 -0.070 0.000 2.597 65 c HN 1.069 nan 8.230 nan 0.000 0.678 66 K N 1.327 121.696 120.400 -0.052 0.000 2.160 66 K HA -0.178 4.141 4.320 -0.002 0.000 0.206 66 K C 1.484 178.063 176.600 -0.035 0.000 1.047 66 K CA 1.975 58.240 56.287 -0.037 0.000 0.930 66 K CB -0.134 32.349 32.500 -0.027 0.000 0.720 66 K HN 0.811 nan 8.250 nan 0.000 0.450 67 N N -1.002 117.672 118.700 -0.042 0.000 2.398 67 N HA 0.010 4.750 4.740 -0.002 0.000 0.188 67 N C 0.883 176.371 175.510 -0.037 0.000 1.122 67 N CA 0.950 53.976 53.050 -0.039 0.000 0.866 67 N CB 0.659 39.116 38.487 -0.049 0.000 0.970 67 N HN 0.220 nan 8.380 nan 0.000 0.462 68 G N -0.850 107.927 108.800 -0.039 0.000 2.217 68 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.246 68 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.246 68 G C -0.139 174.738 174.900 -0.038 0.000 0.990 68 G CA 0.086 45.165 45.100 -0.036 0.000 0.627 68 G HN 0.485 nan 8.290 nan 0.000 0.522 69 Q N 0.364 120.140 119.800 -0.041 0.000 2.454 69 Q HA 0.447 4.786 4.340 -0.002 0.000 0.247 69 Q C 1.328 177.297 176.000 -0.052 0.000 1.028 69 Q CA 0.951 56.732 55.803 -0.036 0.000 0.910 69 Q CB 0.539 29.259 28.738 -0.030 0.000 1.276 69 Q HN 0.501 nan 8.270 nan 0.000 0.489 70 T N -2.186 112.341 114.554 -0.046 0.000 3.266 70 T HA 0.088 4.437 4.350 -0.002 0.000 0.278 70 T C 0.217 174.858 174.700 -0.098 0.000 1.010 70 T CA -0.545 61.506 62.100 -0.081 0.000 0.909 70 T CB -0.162 68.669 68.868 -0.062 0.000 1.122 70 T HN 0.596 nan 8.240 nan 0.000 0.536 71 N N 0.444 119.114 118.700 -0.051 0.000 2.380 71 N HA 0.178 4.917 4.740 -0.002 0.000 0.255 71 N C -0.417 175.062 175.510 -0.053 0.000 1.158 71 N CA -0.440 52.628 53.050 0.031 0.000 0.878 71 N CB -0.679 37.902 38.487 0.157 0.000 1.138 71 N HN 0.289 nan 8.380 nan 0.000 0.509 72 c N 0.422 118.861 118.600 -0.267 0.000 2.358 72 c HA 0.607 5.176 4.570 -0.002 0.000 0.354 72 c C -0.740 172.986 174.090 -0.607 0.000 1.183 72 c CA -0.334 55.847 56.329 -0.247 0.000 2.150 72 c CB -0.097 42.312 42.510 -0.169 0.000 2.361 72 c HN 0.439 nan 8.230 nan 0.000 0.535 73 Y N 0.613 120.845 120.300 -0.113 0.000 2.433 73 Y HA 0.464 5.013 4.550 -0.002 0.000 0.337 73 Y C -0.119 175.694 175.900 -0.144 0.000 1.026 73 Y CA -0.441 57.586 58.100 -0.122 0.000 1.037 73 Y CB 1.212 39.592 38.460 -0.133 0.000 1.245 73 Y HN 0.628 nan 8.280 nan 0.000 0.443 74 Q N 2.170 121.956 119.800 -0.024 0.000 2.293 74 Q HA 0.551 4.890 4.340 -0.002 0.000 0.261 74 Q C -0.583 175.382 176.000 -0.057 0.000 0.960 74 Q CA -0.866 54.910 55.803 -0.045 0.000 0.882 74 Q CB 1.305 30.008 28.738 -0.058 0.000 1.275 74 Q HN 0.780 nan 8.270 nan 0.000 0.445 75 S N 3.106 118.806 115.700 -0.001 0.000 2.562 75 S HA 0.057 4.526 4.470 -0.002 0.000 0.281 75 S C 0.377 175.075 174.600 0.163 0.000 1.333 75 S CA -0.376 57.828 58.200 0.007 0.000 1.052 75 S CB 0.357 63.599 63.200 0.070 0.000 0.884 75 S HN 0.672 nan 8.310 nan 0.000 0.506 76 Y N 1.908 122.294 120.300 0.143 0.000 2.293 76 Y HA 0.114 4.663 4.550 -0.001 0.000 0.291 76 Y C 1.893 177.934 175.900 0.235 0.000 1.137 76 Y CA 0.695 58.882 58.100 0.145 0.000 1.202 76 Y CB -0.657 37.855 38.460 0.088 0.000 0.990 76 Y HN 0.725 nan 8.280 nan 0.000 0.537 77 S N -0.835 115.061 115.700 0.328 0.000 2.664 77 S HA 0.457 4.926 4.470 -0.002 0.000 0.304 77 S C -0.002 174.562 174.600 -0.059 0.000 1.099 77 S CA -0.576 57.717 58.200 0.155 0.000 1.003 77 S CB 0.707 63.973 63.200 0.109 0.000 1.092 77 S HN 0.283 nan 8.310 nan 0.000 0.525 78 T N 1.121 115.519 114.554 -0.260 0.000 2.868 78 T HA 0.587 4.936 4.350 -0.002 0.000 0.292 78 T C -0.068 174.576 174.700 -0.094 0.000 1.028 78 T CA -0.448 61.454 62.100 -0.329 0.000 1.059 78 T CB 0.248 68.938 68.868 -0.298 0.000 0.991 78 T HN 0.576 nan 8.240 nan 0.000 0.531 79 M N 1.369 120.943 119.600 -0.043 0.000 2.572 79 M HA 0.382 4.861 4.480 -0.002 0.000 0.299 79 M C 0.021 176.351 176.300 0.051 0.000 1.205 79 M CA -0.911 54.407 55.300 0.028 0.000 0.876 79 M CB 2.664 35.305 32.600 0.068 0.000 1.728 79 M HN 0.749 nan 8.290 nan 0.000 0.458 80 S N 2.860 118.609 115.700 0.081 0.000 2.455 80 S HA 0.558 5.027 4.470 -0.002 0.000 0.278 80 S C -0.681 174.037 174.600 0.196 0.000 1.216 80 S CA -0.572 57.700 58.200 0.120 0.000 1.055 80 S CB -0.414 62.856 63.200 0.117 0.000 0.939 80 S HN 0.520 nan 8.310 nan 0.000 0.494 81 I N 1.973 122.648 120.570 0.174 0.000 3.042 81 I HA 0.741 4.910 4.170 -0.002 0.000 0.310 81 I C -0.829 175.380 176.117 0.155 0.000 1.117 81 I CA -0.732 60.648 61.300 0.134 0.000 1.003 81 I CB 2.555 40.610 38.000 0.092 0.000 1.228 81 I HN 0.328 nan 8.210 nan 0.000 0.443 82 T N 1.918 116.544 114.554 0.119 0.000 2.881 82 T HA 0.355 4.704 4.350 -0.002 0.000 0.291 82 T C -1.127 173.649 174.700 0.127 0.000 0.990 82 T CA -0.437 61.749 62.100 0.144 0.000 0.976 82 T CB 0.956 69.937 68.868 0.187 0.000 0.970 82 T HN 0.521 nan 8.240 nan 0.000 0.438 83 D N 1.989 122.445 120.400 0.094 0.000 2.264 83 D HA 0.355 4.994 4.640 -0.002 0.000 0.250 83 D C -0.410 175.966 176.300 0.127 0.000 1.113 83 D CA -0.128 53.915 54.000 0.072 0.000 0.871 83 D CB 1.226 42.065 40.800 0.065 0.000 1.167 83 D HN 0.489 nan 8.370 nan 0.000 0.447 84 c N 2.916 121.586 118.600 0.116 0.000 2.340 84 c HA 0.562 5.131 4.570 -0.002 0.000 0.323 84 c C 0.417 174.641 174.090 0.223 0.000 1.260 84 c CA -0.800 55.630 56.329 0.168 0.000 1.464 84 c CB 0.609 43.156 42.510 0.062 0.000 2.156 84 c HN 0.530 nan 8.230 nan 0.000 0.476 85 R N 1.785 122.472 120.500 0.311 0.000 2.574 85 R HA 0.333 4.672 4.340 -0.002 0.000 0.288 85 R C -0.497 175.925 176.300 0.202 0.000 1.004 85 R CA -0.364 55.886 56.100 0.249 0.000 0.895 85 R CB 1.184 31.563 30.300 0.132 0.000 1.191 85 R HN 0.818 nan 8.270 nan 0.000 0.444 86 E N 1.534 121.756 120.200 0.036 0.000 2.442 86 E HA -0.017 4.332 4.350 -0.002 0.000 0.262 86 E C -0.124 176.401 176.600 -0.126 0.000 1.004 86 E CA 0.543 56.774 56.400 -0.281 0.000 0.928 86 E CB 0.822 30.367 29.700 -0.257 0.000 0.937 86 E HN 0.602 nan 8.360 nan 0.000 0.446 87 T N -0.359 114.106 114.554 -0.147 0.000 2.874 87 T HA 0.259 4.608 4.350 -0.002 0.000 0.281 87 T C 1.343 176.006 174.700 -0.062 0.000 0.994 87 T CA -0.430 61.630 62.100 -0.066 0.000 1.015 87 T CB 1.531 70.371 68.868 -0.047 0.000 1.028 87 T HN 0.484 nan 8.240 nan 0.000 0.523 88 G N 0.314 109.094 108.800 -0.033 0.000 2.479 88 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.220 88 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.220 88 G C 1.599 176.481 174.900 -0.030 0.000 1.115 88 G CA 0.908 45.993 45.100 -0.026 0.000 0.757 88 G HN 0.974 nan 8.290 nan 0.000 0.560 89 S N -0.653 115.026 115.700 -0.036 0.000 2.524 89 S HA 0.223 4.692 4.470 -0.002 0.000 0.216 89 S C 1.272 175.845 174.600 -0.044 0.000 0.987 89 S CA 0.565 58.746 58.200 -0.032 0.000 0.909 89 S CB -0.032 63.153 63.200 -0.026 0.000 0.781 89 S HN 0.226 nan 8.310 nan 0.000 0.521 90 S N 1.837 117.494 115.700 -0.072 0.000 2.546 90 S HA 0.267 4.736 4.470 -0.002 0.000 0.290 90 S C -0.460 174.109 174.600 -0.052 0.000 1.290 90 S CA -0.134 58.010 58.200 -0.094 0.000 1.069 90 S CB 0.036 63.120 63.200 -0.192 0.000 0.846 90 S HN 0.546 nan 8.310 nan 0.000 0.495 91 K N 3.706 124.088 120.400 -0.029 0.000 2.553 91 K HA 0.165 4.484 4.320 -0.002 0.000 0.250 91 K C -1.445 175.180 176.600 0.041 0.000 0.953 91 K CA -0.766 55.530 56.287 0.015 0.000 0.800 91 K CB 1.145 33.651 32.500 0.010 0.000 1.243 91 K HN 0.739 nan 8.250 nan 0.000 0.435 92 Y N 5.544 125.829 120.300 -0.025 0.000 2.811 92 Y HA -0.009 4.542 4.550 0.002 0.000 0.334 92 Y C -1.378 174.518 175.900 -0.007 0.000 1.247 92 Y CA -0.456 57.638 58.100 -0.010 0.000 1.526 92 Y CB 0.802 39.261 38.460 -0.003 0.000 1.284 92 Y HN 0.534 nan 8.280 nan 0.000 0.586 93 P HA 0.040 nan 4.420 nan 0.000 0.249 93 P C -0.955 176.133 177.300 -0.353 0.000 1.229 93 P CA 0.557 63.044 63.100 -1.022 0.000 0.788 93 P CB 0.093 31.261 31.700 -0.888 0.000 1.072 94 N N 0.229 118.816 118.700 -0.188 0.000 3.188 94 N HA 0.140 4.879 4.740 -0.002 0.000 0.279 94 N C -0.353 175.129 175.510 -0.047 0.000 1.213 94 N CA -0.344 52.651 53.050 -0.091 0.000 1.138 94 N CB -0.346 38.098 38.487 -0.072 0.000 1.417 94 N HN 0.075 nan 8.380 nan 0.000 0.526 95 c N 1.455 120.052 118.600 -0.006 0.000 2.644 95 c HA 0.607 5.176 4.570 -0.002 0.000 0.417 95 c C 0.978 175.035 174.090 -0.054 0.000 1.304 95 c CA -0.717 55.601 56.329 -0.018 0.000 2.035 95 c CB -0.912 41.688 42.510 0.150 0.000 2.673 95 c HN 0.606 nan 8.230 nan 0.000 0.602 96 A N 2.834 125.503 122.820 -0.252 0.000 2.422 96 A HA 0.801 5.120 4.320 -0.002 0.000 0.302 96 A C -1.509 175.853 177.584 -0.370 0.000 1.041 96 A CA -0.367 51.577 52.037 -0.155 0.000 0.708 96 A CB 0.768 19.715 19.000 -0.089 0.000 1.257 96 A HN 0.793 nan 8.150 nan 0.000 0.414 97 Y N 0.711 121.031 120.300 0.033 0.000 2.462 97 Y HA 0.517 5.066 4.550 -0.003 0.000 0.346 97 Y C 0.269 176.199 175.900 0.050 0.000 0.976 97 Y CA -0.580 57.548 58.100 0.046 0.000 1.044 97 Y CB 2.301 40.797 38.460 0.059 0.000 1.230 97 Y HN 0.718 nan 8.280 nan 0.000 0.455 98 K N 1.371 121.887 120.400 0.193 0.000 2.205 98 K HA 0.421 4.740 4.320 -0.002 0.000 0.279 98 K C -0.917 175.789 176.600 0.177 0.000 1.027 98 K CA -0.253 56.121 56.287 0.146 0.000 0.932 98 K CB 0.716 33.275 32.500 0.097 0.000 1.032 98 K HN 0.690 nan 8.250 nan 0.000 0.466 99 T N 3.219 117.863 114.554 0.149 0.000 2.743 99 T HA 0.226 4.575 4.350 -0.002 0.000 0.292 99 T C -0.934 173.826 174.700 0.099 0.000 0.972 99 T CA -0.394 61.797 62.100 0.151 0.000 0.967 99 T CB 1.196 70.159 68.868 0.159 0.000 0.926 99 T HN 0.520 nan 8.240 nan 0.000 0.459 100 T N 3.851 118.462 114.554 0.094 0.000 2.815 100 T HA 0.369 4.718 4.350 -0.002 0.000 0.289 100 T C -0.360 174.370 174.700 0.049 0.000 1.000 100 T CA -0.738 61.399 62.100 0.062 0.000 0.958 100 T CB 1.521 70.428 68.868 0.064 0.000 0.944 100 T HN 0.428 nan 8.240 nan 0.000 0.442 101 Q N 2.532 122.343 119.800 0.018 0.000 2.256 101 Q HA 0.731 5.070 4.340 -0.002 0.000 0.254 101 Q C -0.930 175.080 176.000 0.016 0.000 0.916 101 Q CA -0.317 55.487 55.803 0.001 0.000 0.932 101 Q CB 0.930 29.635 28.738 -0.054 0.000 1.207 101 Q HN 0.880 nan 8.270 nan 0.000 0.426 102 A N 3.982 126.822 122.820 0.033 0.000 2.602 102 A HA 0.587 4.906 4.320 -0.002 0.000 0.290 102 A C -1.501 176.105 177.584 0.037 0.000 1.114 102 A CA -0.842 51.215 52.037 0.033 0.000 0.683 102 A CB 1.536 20.563 19.000 0.046 0.000 1.281 102 A HN 0.820 nan 8.150 nan 0.000 0.416 103 N N 0.727 119.441 118.700 0.022 0.000 2.518 103 N HA 0.435 5.174 4.740 -0.002 0.000 0.254 103 N C -1.142 174.360 175.510 -0.013 0.000 0.979 103 N CA -0.243 52.811 53.050 0.006 0.000 0.930 103 N CB 0.607 39.088 38.487 -0.009 0.000 1.152 103 N HN 0.710 nan 8.380 nan 0.000 0.505 104 K N 1.313 121.705 120.400 -0.014 0.000 2.548 104 K HA 0.328 4.647 4.320 -0.002 0.000 0.282 104 K C -1.202 175.356 176.600 -0.070 0.000 1.006 104 K CA -0.803 55.462 56.287 -0.037 0.000 0.892 104 K CB 1.246 33.784 32.500 0.064 0.000 1.499 104 K HN 0.331 nan 8.250 nan 0.000 0.433 105 H N 0.766 119.872 119.070 0.060 0.000 2.707 105 H HA 0.279 4.834 4.556 -0.002 0.000 0.359 105 H C 0.116 175.463 175.328 0.032 0.000 1.113 105 H CA -0.096 55.980 56.048 0.046 0.000 1.422 105 H CB 0.502 30.284 29.762 0.033 0.000 1.443 105 H HN 0.522 nan 8.280 nan 0.000 0.591 106 I N 0.622 121.260 120.570 0.114 0.000 2.648 106 I HA 0.508 4.677 4.170 -0.002 0.000 0.304 106 I C -0.675 175.364 176.117 -0.130 0.000 1.009 106 I CA -0.993 60.294 61.300 -0.022 0.000 1.114 106 I CB 1.894 39.919 38.000 0.041 0.000 1.293 106 I HN 0.524 nan 8.210 nan 0.000 0.449 107 I N 6.682 127.051 120.570 -0.335 0.000 2.418 107 I HA 0.592 4.761 4.170 -0.002 0.000 0.287 107 I C -0.980 174.892 176.117 -0.407 0.000 1.008 107 I CA -0.767 60.364 61.300 -0.282 0.000 1.104 107 I CB 1.557 39.435 38.000 -0.203 0.000 1.264 107 I HN 0.682 nan 8.210 nan 0.000 0.438 108 V N 4.181 123.957 119.914 -0.230 0.000 2.914 108 V HA 0.909 5.028 4.120 -0.002 0.000 0.314 108 V C -0.098 175.949 176.094 -0.079 0.000 1.084 108 V CA -0.659 61.532 62.300 -0.182 0.000 0.963 108 V CB 1.463 33.176 31.823 -0.183 0.000 1.025 108 V HN 0.785 nan 8.190 nan 0.000 0.432 109 A N 1.956 124.749 122.820 -0.045 0.000 2.309 109 A HA 0.756 5.075 4.320 -0.002 0.000 0.298 109 A C -0.063 177.452 177.584 -0.115 0.000 1.165 109 A CA -0.307 51.726 52.037 -0.007 0.000 0.821 109 A CB 0.384 19.425 19.000 0.068 0.000 1.102 109 A HN 1.156 nan 8.150 nan 0.000 0.500 110 c N 1.051 119.552 118.600 -0.166 0.000 2.493 110 c HA 0.903 5.472 4.570 -0.002 0.000 0.326 110 c C 0.109 173.896 174.090 -0.504 0.000 1.200 110 c CA -0.393 55.612 56.329 -0.539 0.000 1.739 110 c CB 1.089 42.966 42.510 -1.055 0.000 2.300 110 c HN 1.009 nan 8.230 nan 0.000 0.500 111 E N 0.147 120.066 120.200 -0.467 0.000 2.407 111 E HA 0.540 4.889 4.350 -0.002 0.000 0.279 111 E C -0.293 176.320 176.600 0.021 0.000 1.012 111 E CA 0.315 56.676 56.400 -0.064 0.000 0.800 111 E CB 1.991 31.693 29.700 0.004 0.000 1.276 111 E HN 1.450 nan 8.360 nan 0.000 0.452 112 G N 2.109 111.016 108.800 0.179 0.000 2.610 112 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.304 112 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.304 112 G C -1.226 173.764 174.900 0.150 0.000 1.309 112 G CA -0.282 44.888 45.100 0.117 0.000 0.906 112 G HN 0.561 nan 8.290 nan 0.000 0.521 113 N N 1.164 119.909 118.700 0.076 0.000 2.549 113 N HA 0.618 5.357 4.740 -0.002 0.000 0.281 113 N C -1.945 173.584 175.510 0.031 0.000 1.084 113 N CA -1.004 52.079 53.050 0.055 0.000 0.862 113 N CB 1.043 39.549 38.487 0.031 0.000 1.333 113 N HN 0.651 nan 8.380 nan 0.000 0.523 114 P HA 0.130 nan 4.420 nan 0.000 0.270 114 P C -0.904 176.443 177.300 0.079 0.000 1.223 114 P CA -0.090 63.035 63.100 0.042 0.000 0.785 114 P CB 0.380 32.089 31.700 0.015 0.000 0.923 115 Y N 1.962 122.218 120.300 -0.075 0.000 2.556 115 Y HA 0.390 4.939 4.550 -0.002 0.000 0.352 115 Y C 0.043 175.861 175.900 -0.137 0.000 1.006 115 Y CA -0.500 57.541 58.100 -0.098 0.000 1.277 115 Y CB -0.248 38.146 38.460 -0.111 0.000 1.136 115 Y HN 0.222 nan 8.280 nan 0.000 0.523 116 V N 3.904 123.642 119.914 -0.292 0.000 3.141 116 V HA 0.761 4.880 4.120 -0.002 0.000 0.312 116 V C -2.954 172.864 176.094 -0.461 0.000 1.157 116 V CA -3.335 58.771 62.300 -0.324 0.000 1.041 116 V CB 1.992 33.697 31.823 -0.196 0.000 1.071 116 V HN 0.437 nan 8.190 nan 0.000 0.441 117 P HA 0.329 nan 4.420 nan 0.000 0.271 117 P C 0.399 177.230 177.300 -0.782 0.000 1.216 117 P CA 0.266 62.873 63.100 -0.822 0.000 0.771 117 P CB 1.137 32.016 31.700 -1.370 0.000 0.864 118 V N -0.547 119.071 119.914 -0.493 0.000 3.485 118 V HA 0.372 4.491 4.120 -0.002 0.000 0.280 118 V C -0.002 175.877 176.094 -0.360 0.000 1.495 118 V CA 0.500 62.604 62.300 -0.327 0.000 1.018 118 V CB -0.399 31.254 31.823 -0.284 0.000 0.818 118 V HN 0.455 nan 8.190 nan 0.000 0.436 119 H N -0.139 119.015 119.070 0.140 0.000 2.974 119 H HA 0.469 5.025 4.556 0.001 0.000 0.366 119 H C -1.971 173.509 175.328 0.253 0.000 1.155 119 H CA -0.664 55.531 56.048 0.245 0.000 1.186 119 H CB 2.398 32.221 29.762 0.103 0.000 1.799 119 H HN 0.259 nan 8.280 nan 0.000 0.541 120 F N 2.224 122.282 119.950 0.181 0.000 2.371 120 F HA 0.116 4.641 4.527 -0.003 0.000 0.363 120 F C 0.947 176.742 175.800 -0.009 0.000 1.122 120 F CA -0.224 57.747 58.000 -0.049 0.000 1.129 120 F CB 0.667 39.281 39.000 -0.643 0.000 1.173 120 F HN 0.562 nan 8.300 nan 0.000 0.489 121 D N 3.562 123.801 120.400 -0.269 0.000 2.201 121 D HA 0.371 5.010 4.640 -0.002 0.000 0.209 121 D C -0.118 176.133 176.300 -0.081 0.000 0.961 121 D CA 1.222 55.151 54.000 -0.118 0.000 0.861 121 D CB 0.444 41.162 40.800 -0.136 0.000 0.997 121 D HN 0.609 nan 8.370 nan 0.000 0.486 122 A N -1.235 121.423 122.820 -0.269 0.000 2.490 122 A HA 0.560 4.879 4.320 -0.002 0.000 0.292 122 A C -1.362 176.166 177.584 -0.093 0.000 1.047 122 A CA -0.228 51.786 52.037 -0.039 0.000 0.632 122 A CB 0.567 19.554 19.000 -0.021 0.000 1.323 122 A HN 0.206 nan 8.150 nan 0.000 0.448 123 S N -0.758 115.005 115.700 0.106 0.000 2.570 123 S HA 0.909 5.378 4.470 -0.002 0.000 0.286 123 S C -0.757 173.903 174.600 0.100 0.000 1.099 123 S CA -0.435 57.839 58.200 0.122 0.000 0.913 123 S CB 1.523 64.866 63.200 0.239 0.000 1.085 123 S HN 1.701 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.987 119.914 0.122 0.000 2.409 124 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 124 V CA 0.000 62.375 62.300 0.126 0.000 1.235 124 V CB 0.000 31.873 31.823 0.083 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556