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 1r5c_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSPS SSSNYcNLMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKNGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF 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 0.000 176.609 176.600 0.016 0.000 0.988 1 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 1.866 122.077 120.200 0.017 0.000 2.290 2 E HA 0.217 4.567 4.350 0.000 0.000 0.277 2 E C -0.275 176.340 176.600 0.026 0.000 1.035 2 E CA -0.304 56.108 56.400 0.020 0.000 0.873 2 E CB 0.633 30.345 29.700 0.019 0.000 1.029 2 E HN 0.560 nan 8.360 nan 0.000 0.419 3 S N 3.309 119.026 115.700 0.027 0.000 2.576 3 S HA 0.129 4.599 4.470 0.000 0.000 0.272 3 S C 1.189 175.817 174.600 0.046 0.000 1.352 3 S CA -0.101 58.118 58.200 0.031 0.000 1.021 3 S CB 1.550 64.767 63.200 0.028 0.000 0.887 3 S HN 0.652 nan 8.310 nan 0.000 0.542 4 A N 2.173 125.021 122.820 0.047 0.000 1.933 4 A HA 0.174 4.494 4.320 0.000 0.000 0.218 4 A C 2.408 180.054 177.584 0.104 0.000 1.175 4 A CA 1.676 53.755 52.037 0.070 0.000 0.628 4 A CB -1.631 17.399 19.000 0.050 0.000 0.814 4 A HN 1.356 nan 8.150 nan 0.000 0.444 5 A N -0.123 122.742 122.820 0.074 0.000 1.902 5 A HA 0.177 4.497 4.320 0.000 0.000 0.217 5 A C 2.489 180.156 177.584 0.139 0.000 1.181 5 A CA 2.027 54.117 52.037 0.089 0.000 0.623 5 A CB -0.958 18.066 19.000 0.041 0.000 0.818 5 A HN 1.028 nan 8.150 nan 0.000 0.443 6 A N -0.356 122.520 122.820 0.092 0.000 1.930 6 A HA -0.111 4.210 4.320 0.000 0.000 0.217 6 A C 2.117 179.749 177.584 0.080 0.000 1.175 6 A CA 1.858 53.941 52.037 0.077 0.000 0.627 6 A CB -0.404 18.622 19.000 0.043 0.000 0.815 6 A HN 0.560 nan 8.150 nan 0.000 0.443 7 K N -1.344 119.109 120.400 0.089 0.000 2.057 7 K HA -0.160 4.160 4.320 0.000 0.000 0.207 7 K C 1.805 178.459 176.600 0.091 0.000 1.049 7 K CA 1.625 57.953 56.287 0.068 0.000 0.931 7 K CB -0.349 32.194 32.500 0.073 0.000 0.714 7 K HN 0.385 nan 8.250 nan 0.000 0.440 8 F N 2.336 122.322 119.950 0.060 0.000 2.095 8 F HA -0.185 4.341 4.527 -0.002 0.000 0.298 8 F C 1.866 177.729 175.800 0.104 0.000 1.104 8 F CA 1.802 59.879 58.000 0.128 0.000 1.232 8 F CB -0.025 39.036 39.000 0.101 0.000 0.987 8 F HN 0.150 nan 8.300 nan 0.000 0.475 9 E N -0.046 120.268 120.200 0.189 0.000 2.051 9 E HA -0.283 4.067 4.350 0.000 0.000 0.192 9 E C 2.349 178.913 176.600 -0.059 0.000 0.991 9 E CA 1.345 57.792 56.400 0.078 0.000 0.799 9 E CB -0.371 29.396 29.700 0.111 0.000 0.748 9 E HN 0.415 nan 8.360 nan 0.000 0.449 10 R N 1.052 121.518 120.500 -0.057 0.000 2.081 10 R HA -0.183 4.158 4.340 0.000 0.000 0.235 10 R C 2.115 178.304 176.300 -0.185 0.000 1.131 10 R CA 1.671 57.716 56.100 -0.092 0.000 0.960 10 R CB 0.032 30.294 30.300 -0.063 0.000 0.856 10 R HN 0.210 nan 8.270 nan 0.000 0.436 11 Q N -1.523 118.103 119.800 -0.290 0.000 2.269 11 Q HA -0.059 4.281 4.340 0.000 0.000 0.201 11 Q C 0.875 176.399 176.000 -0.794 0.000 0.946 11 Q CA 0.778 56.264 55.803 -0.527 0.000 0.877 11 Q CB 0.462 28.816 28.738 -0.640 0.000 0.963 11 Q HN 0.598 nan 8.270 nan 0.000 0.472 12 H N -1.907 116.905 119.070 -0.431 0.000 3.360 12 H HA 0.259 4.815 4.556 0.000 0.000 0.262 12 H C -0.002 175.143 175.328 -0.304 0.000 1.149 12 H CA -0.014 55.759 56.048 -0.458 0.000 1.181 12 H CB 0.986 30.233 29.762 -0.858 0.000 1.564 12 H HN 0.088 nan 8.280 nan 0.000 0.565 13 M N 1.286 120.806 119.600 -0.134 0.000 2.205 13 M HA 0.225 4.705 4.480 0.000 0.000 0.344 13 M C -0.547 175.737 176.300 -0.026 0.000 1.085 13 M CA -0.189 55.093 55.300 -0.030 0.000 1.001 13 M CB 1.687 34.305 32.600 0.030 0.000 1.626 13 M HN -0.009 nan 8.290 nan 0.000 0.442 14 D N 1.593 121.989 120.400 -0.006 0.000 2.978 14 D HA 0.192 4.832 4.640 0.000 0.000 0.268 14 D C -0.930 175.373 176.300 0.005 0.000 1.252 14 D CA 0.024 54.019 54.000 -0.007 0.000 0.771 14 D CB 0.748 41.538 40.800 -0.018 0.000 1.361 14 D HN 0.379 nan 8.370 nan 0.000 0.558 15 S N 0.507 116.215 115.700 0.013 0.000 2.546 15 S HA 0.587 5.057 4.470 0.000 0.000 0.290 15 S C 0.614 175.221 174.600 0.012 0.000 1.290 15 S CA 0.620 58.830 58.200 0.017 0.000 1.069 15 S CB 0.998 64.211 63.200 0.021 0.000 0.846 15 S HN 0.667 nan 8.310 nan 0.000 0.495 16 G N 2.466 111.273 108.800 0.012 0.000 2.339 16 G HA2 0.099 4.059 3.960 0.000 0.000 0.302 16 G HA3 0.099 4.059 3.960 0.000 0.000 0.302 16 G C -0.036 174.870 174.900 0.010 0.000 1.425 16 G CA -0.762 44.344 45.100 0.010 0.000 0.899 16 G HN 0.465 nan 8.290 nan 0.000 0.619 17 N N -0.494 118.211 118.700 0.009 0.000 2.220 17 N HA 0.054 4.794 4.740 0.000 0.000 0.182 17 N C 0.993 176.508 175.510 0.008 0.000 1.023 17 N CA 1.304 54.360 53.050 0.009 0.000 0.856 17 N CB 0.204 38.696 38.487 0.008 0.000 0.997 17 N HN 0.344 nan 8.380 nan 0.000 0.429 18 S N 1.927 117.632 115.700 0.009 0.000 2.080 18 S HA 0.253 4.723 4.470 0.000 0.000 0.162 18 S C -1.734 172.872 174.600 0.010 0.000 1.618 18 S CA -1.009 57.197 58.200 0.009 0.000 1.200 18 S CB 1.832 65.039 63.200 0.010 0.000 1.135 18 S HN 0.252 nan 8.310 nan 0.000 0.455 19 P HA -0.066 nan 4.420 nan 0.000 0.219 19 P C 1.044 178.347 177.300 0.006 0.000 1.150 19 P CA 0.895 63.999 63.100 0.006 0.000 0.814 19 P CB -0.008 31.694 31.700 0.002 0.000 0.787 20 S N -1.615 114.088 115.700 0.006 0.000 2.671 20 S HA 0.110 4.580 4.470 0.000 0.000 0.220 20 S C 0.985 175.592 174.600 0.012 0.000 0.951 20 S CA -0.438 57.766 58.200 0.006 0.000 0.932 20 S CB -0.864 62.337 63.200 0.002 0.000 0.777 20 S HN 0.023 nan 8.310 nan 0.000 0.508 21 S N 2.405 118.115 115.700 0.016 0.000 2.549 21 S HA 0.163 4.633 4.470 0.000 0.000 0.286 21 S C 1.476 176.097 174.600 0.034 0.000 1.314 21 S CA 0.074 58.286 58.200 0.020 0.000 1.062 21 S CB 0.487 63.700 63.200 0.022 0.000 0.865 21 S HN 0.629 nan 8.310 nan 0.000 0.498 22 S N 3.245 118.962 115.700 0.029 0.000 2.474 22 S HA -0.110 4.360 4.470 0.000 0.000 0.235 22 S C 1.774 176.419 174.600 0.075 0.000 0.997 22 S CA 1.012 59.237 58.200 0.042 0.000 0.949 22 S CB -0.644 62.551 63.200 -0.007 0.000 0.766 22 S HN 0.903 nan 8.310 nan 0.000 0.517 23 S N 1.333 117.069 115.700 0.060 0.000 2.603 23 S HA 0.095 4.565 4.470 0.000 0.000 0.229 23 S C 1.068 175.727 174.600 0.098 0.000 0.972 23 S CA 0.567 58.812 58.200 0.075 0.000 0.935 23 S CB -0.645 62.587 63.200 0.053 0.000 0.769 23 S HN 0.595 nan 8.310 nan 0.000 0.536 24 N N -0.038 118.718 118.700 0.092 0.000 2.373 24 N HA 0.188 4.928 4.740 0.000 0.000 0.181 24 N C 0.973 176.531 175.510 0.081 0.000 1.082 24 N CA 0.133 53.230 53.050 0.078 0.000 0.885 24 N CB -0.337 38.177 38.487 0.044 0.000 0.977 24 N HN 0.475 nan 8.380 nan 0.000 0.462 25 Y N 1.090 121.385 120.300 -0.008 0.000 2.030 25 Y HA -0.441 4.109 4.550 -0.001 0.000 0.272 25 Y C 2.011 177.881 175.900 -0.049 0.000 1.185 25 Y CA 1.683 59.758 58.100 -0.041 0.000 1.120 25 Y CB -0.650 37.784 38.460 -0.044 0.000 0.955 25 Y HN 0.111 nan 8.280 nan 0.000 0.495 26 c N 0.653 119.267 118.600 0.024 0.000 2.429 26 c HA -0.191 4.379 4.570 0.000 0.000 0.277 26 c C 2.513 176.521 174.090 -0.137 0.000 1.262 26 c CA 1.308 57.593 56.329 -0.074 0.000 1.733 26 c CB -1.480 41.112 42.510 0.137 0.000 2.010 26 c HN 0.652 nan 8.230 nan 0.000 0.483 27 N N 1.096 119.809 118.700 0.023 0.000 2.069 27 N HA -0.070 4.670 4.740 0.000 0.000 0.191 27 N C 1.605 177.090 175.510 -0.042 0.000 1.031 27 N CA 1.291 54.389 53.050 0.081 0.000 0.852 27 N CB -0.540 38.010 38.487 0.106 0.000 1.018 27 N HN 0.498 nan 8.380 nan 0.000 0.423 28 L N -0.293 120.860 121.223 -0.117 0.000 2.072 28 L HA 0.002 4.342 4.340 0.000 0.000 0.205 28 L C 2.260 178.983 176.870 -0.244 0.000 1.079 28 L CA 0.715 55.462 54.840 -0.154 0.000 0.752 28 L CB -0.322 41.648 42.059 -0.147 0.000 0.906 28 L HN 0.129 nan 8.230 nan 0.000 0.436 29 M N -0.722 118.616 119.600 -0.437 0.000 2.132 29 M HA -0.154 4.326 4.480 0.000 0.000 0.263 29 M C 2.393 178.535 176.300 -0.262 0.000 1.065 29 M CA 1.631 56.612 55.300 -0.532 0.000 1.122 29 M CB -0.638 31.281 32.600 -1.133 0.000 1.365 29 M HN 0.245 nan 8.290 nan 0.000 0.411 30 M N -0.902 118.567 119.600 -0.217 0.000 2.202 30 M HA -0.216 4.264 4.480 0.000 0.000 0.262 30 M C 2.537 178.789 176.300 -0.080 0.000 1.063 30 M CA 1.256 56.456 55.300 -0.166 0.000 1.097 30 M CB -1.731 30.562 32.600 -0.512 0.000 1.382 30 M HN 0.496 nan 8.290 nan 0.000 0.413 31 C N -0.517 118.740 119.300 -0.072 0.000 2.518 31 C HA -0.117 4.343 4.460 0.000 0.000 0.279 31 C C 3.199 178.166 174.990 -0.038 0.000 1.279 31 C CA 0.998 60.001 59.018 -0.025 0.000 1.703 31 C CB -1.148 26.581 27.740 -0.019 0.000 2.072 31 C HN 0.714 nan 8.230 nan 0.000 0.487 32 C N 2.249 121.503 119.300 -0.076 0.000 2.393 32 C HA -0.053 4.408 4.460 0.000 0.000 0.276 32 C C 2.667 177.629 174.990 -0.046 0.000 1.215 32 C CA 1.175 60.149 59.018 -0.074 0.000 1.743 32 C CB -1.489 26.179 27.740 -0.119 0.000 2.044 32 C HN 0.649 nan 8.230 nan 0.000 0.464 33 R N 0.895 121.373 120.500 -0.038 0.000 2.343 33 R HA 0.044 4.384 4.340 0.000 0.000 0.202 33 R C 0.716 177.029 176.300 0.020 0.000 1.023 33 R CA 0.337 56.447 56.100 0.016 0.000 1.084 33 R CB -0.952 29.409 30.300 0.101 0.000 0.956 33 R HN 0.731 nan 8.270 nan 0.000 0.478 34 K N -0.428 119.977 120.400 0.008 0.000 3.096 34 K HA -0.189 4.131 4.320 0.000 0.000 0.266 34 K C 0.301 176.913 176.600 0.020 0.000 1.043 34 K CA 0.909 57.206 56.287 0.016 0.000 0.758 34 K CB -1.499 31.009 32.500 0.014 0.000 1.260 34 K HN 0.202 nan 8.250 nan 0.000 0.481 35 M N 0.128 119.738 119.600 0.017 0.000 2.576 35 M HA 0.019 4.499 4.480 0.000 0.000 0.322 35 M C 0.728 177.062 176.300 0.057 0.000 1.184 35 M CA 0.391 55.700 55.300 0.015 0.000 0.967 35 M CB 0.606 33.192 32.600 -0.024 0.000 1.372 35 M HN 0.299 nan 8.290 nan 0.000 0.509 36 T N -3.152 111.455 114.554 0.088 0.000 3.339 36 T HA 0.288 4.638 4.350 0.000 0.000 0.292 36 T C 0.005 174.831 174.700 0.211 0.000 1.012 36 T CA -0.563 61.641 62.100 0.173 0.000 0.937 36 T CB 0.181 69.169 68.868 0.200 0.000 1.164 36 T HN 0.213 nan 8.240 nan 0.000 0.509 37 Q N 0.798 120.669 119.800 0.118 0.000 2.290 37 Q HA 0.547 4.887 4.340 0.000 0.000 0.259 37 Q C 1.059 177.057 176.000 -0.004 0.000 0.941 37 Q CA -0.149 55.724 55.803 0.117 0.000 0.912 37 Q CB 1.642 30.421 28.738 0.067 0.000 1.244 37 Q HN 0.489 nan 8.270 nan 0.000 0.441 38 G N 2.571 111.332 108.800 -0.065 0.000 2.640 38 G HA2 -0.292 3.668 3.960 0.000 0.000 0.226 38 G HA3 -0.292 3.668 3.960 0.000 0.000 0.226 38 G C 0.134 174.488 174.900 -0.910 0.000 1.222 38 G CA 0.747 45.648 45.100 -0.330 0.000 0.729 38 G HN 0.629 nan 8.290 nan 0.000 0.516 39 K N -0.234 119.773 120.400 -0.655 0.000 2.548 39 K HA 0.613 4.933 4.320 0.000 0.000 0.282 39 K C -1.141 175.378 176.600 -0.136 0.000 1.006 39 K CA -0.230 55.716 56.287 -0.568 0.000 0.892 39 K CB 0.847 33.177 32.500 -0.283 0.000 1.499 39 K HN 0.504 nan 8.250 nan 0.000 0.433 40 c N 1.684 120.296 118.600 0.021 0.000 2.303 40 c HA 0.365 4.936 4.570 0.000 0.000 0.341 40 c C 0.448 174.624 174.090 0.142 0.000 1.244 40 c CA -0.581 55.848 56.329 0.167 0.000 1.765 40 c CB -0.589 42.009 42.510 0.147 0.000 2.379 40 c HN 0.769 nan 8.230 nan 0.000 0.530 41 K N 6.056 126.560 120.400 0.173 0.000 2.436 41 K HA 0.055 4.375 4.320 0.000 0.000 0.282 41 K C -0.976 175.750 176.600 0.211 0.000 1.044 41 K CA -0.728 55.632 56.287 0.122 0.000 1.028 41 K CB 0.826 33.362 32.500 0.060 0.000 0.919 41 K HN 0.433 nan 8.250 nan 0.000 0.474 42 P HA -0.147 nan 4.420 nan 0.000 0.215 42 P C -0.172 177.224 177.300 0.160 0.000 1.153 42 P CA 0.920 64.093 63.100 0.121 0.000 0.853 42 P CB 0.224 31.959 31.700 0.057 0.000 0.788 43 V N -0.589 119.386 119.914 0.103 0.000 2.841 43 V HA 0.544 4.664 4.120 0.000 0.000 0.310 43 V C -0.748 175.321 176.094 -0.042 0.000 1.090 43 V CA -0.642 61.693 62.300 0.058 0.000 0.930 43 V CB 1.846 33.690 31.823 0.036 0.000 1.014 43 V HN 0.047 nan 8.190 nan 0.000 0.425 44 N N 0.661 119.279 118.700 -0.138 0.000 2.521 44 N HA 0.530 5.271 4.740 0.000 0.000 0.269 44 N C -1.226 173.989 175.510 -0.492 0.000 1.079 44 N CA -0.256 52.586 53.050 -0.346 0.000 0.980 44 N CB 2.257 40.503 38.487 -0.403 0.000 1.667 44 N HN 0.688 nan 8.380 nan 0.000 0.498 45 T N 2.391 116.497 114.554 -0.747 0.000 2.859 45 T HA 0.559 4.909 4.350 0.000 0.000 0.281 45 T C -1.018 173.145 174.700 -0.895 0.000 1.005 45 T CA -0.133 61.498 62.100 -0.780 0.000 1.025 45 T CB 0.395 68.543 68.868 -1.201 0.000 0.977 45 T HN 0.245 nan 8.240 nan 0.000 0.458 46 F N 1.467 121.227 119.950 -0.317 0.000 2.482 46 F HA 0.538 5.065 4.527 0.001 0.000 0.331 46 F C -0.096 175.420 175.800 -0.473 0.000 1.115 46 F CA -1.048 56.774 58.000 -0.297 0.000 0.955 46 F CB 1.549 40.480 39.000 -0.114 0.000 1.136 46 F HN 0.185 nan 8.300 nan 0.000 0.452 47 V N 3.776 123.559 119.914 -0.219 0.000 2.394 47 V HA 0.207 4.327 4.120 0.000 0.000 0.282 47 V C 0.232 176.151 176.094 -0.292 0.000 1.031 47 V CA -0.714 61.449 62.300 -0.229 0.000 0.881 47 V CB 0.974 32.776 31.823 -0.034 0.000 0.982 47 V HN 0.681 nan 8.190 nan 0.000 0.451 48 H N 2.708 121.813 119.070 0.059 0.000 2.605 48 H HA 0.367 4.923 4.556 0.001 0.000 0.308 48 H C 0.181 175.523 175.328 0.022 0.000 1.080 48 H CA -0.187 55.880 56.048 0.032 0.000 1.119 48 H CB 0.311 30.068 29.762 -0.008 0.000 1.479 48 H HN 0.608 nan 8.280 nan 0.000 0.537 49 E N 0.458 120.701 120.200 0.071 0.000 2.232 49 E HA 0.172 4.522 4.350 0.000 0.000 0.264 49 E C 0.120 176.748 176.600 0.046 0.000 0.973 49 E CA -0.698 55.735 56.400 0.055 0.000 0.849 49 E CB 2.124 31.847 29.700 0.038 0.000 1.198 49 E HN 0.028 nan 8.360 nan 0.000 0.407 50 S N 0.500 116.222 115.700 0.036 0.000 2.558 50 S HA -0.053 4.417 4.470 0.000 0.000 0.288 50 S C 1.162 175.778 174.600 0.026 0.000 1.318 50 S CA -0.419 57.798 58.200 0.029 0.000 1.056 50 S CB 0.195 63.407 63.200 0.020 0.000 0.853 50 S HN 0.468 nan 8.310 nan 0.000 0.505 51 L N 5.563 126.801 121.223 0.025 0.000 2.265 51 L HA 0.087 4.427 4.340 0.000 0.000 0.215 51 L C 2.276 179.155 176.870 0.013 0.000 1.117 51 L CA 2.254 57.107 54.840 0.022 0.000 0.782 51 L CB -1.201 40.871 42.059 0.022 0.000 0.914 51 L HN 0.852 nan 8.230 nan 0.000 0.441 52 A N -0.987 121.839 122.820 0.011 0.000 1.898 52 A HA -0.168 4.152 4.320 0.000 0.000 0.216 52 A C 1.980 179.565 177.584 0.002 0.000 1.181 52 A CA 1.687 53.726 52.037 0.004 0.000 0.620 52 A CB -0.611 18.392 19.000 0.004 0.000 0.819 52 A HN 0.461 nan 8.150 nan 0.000 0.442 53 D N -0.352 120.052 120.400 0.008 0.000 2.144 53 D HA -0.068 4.572 4.640 0.000 0.000 0.200 53 D C 2.043 178.349 176.300 0.009 0.000 0.978 53 D CA 1.293 55.298 54.000 0.008 0.000 0.833 53 D CB -0.217 40.591 40.800 0.014 0.000 0.961 53 D HN 0.231 nan 8.370 nan 0.000 0.470 54 V N 0.741 120.663 119.914 0.014 0.000 2.453 54 V HA -0.170 3.950 4.120 0.000 0.000 0.247 54 V C 2.213 178.307 176.094 -0.001 0.000 1.048 54 V CA 1.317 63.627 62.300 0.018 0.000 1.049 54 V CB -0.324 31.519 31.823 0.033 0.000 0.672 54 V HN 0.112 nan 8.190 nan 0.000 0.457 55 K N 0.635 121.031 120.400 -0.007 0.000 2.148 55 K HA -0.052 4.268 4.320 0.000 0.000 0.204 55 K C 2.256 178.825 176.600 -0.052 0.000 1.050 55 K CA 1.313 57.584 56.287 -0.027 0.000 0.942 55 K CB -0.409 32.078 32.500 -0.021 0.000 0.724 55 K HN 0.462 nan 8.250 nan 0.000 0.446 56 A N 0.914 123.712 122.820 -0.038 0.000 2.019 56 A HA -0.113 4.207 4.320 0.000 0.000 0.219 56 A C 2.205 179.748 177.584 -0.069 0.000 1.164 56 A CA 1.180 53.188 52.037 -0.048 0.000 0.644 56 A CB -0.558 18.427 19.000 -0.024 0.000 0.805 56 A HN 0.078 nan 8.150 nan 0.000 0.449 57 V N -0.907 118.974 119.914 -0.055 0.000 2.568 57 V HA -0.317 3.803 4.120 0.000 0.000 0.253 57 V C 2.276 178.270 176.094 -0.167 0.000 1.072 57 V CA 1.814 64.085 62.300 -0.050 0.000 1.084 57 V CB -1.158 30.661 31.823 -0.007 0.000 0.676 57 V HN 0.706 nan 8.190 nan 0.000 0.469 58 c N 0.722 119.158 118.600 -0.273 0.000 2.485 58 c HA 0.006 4.576 4.570 0.000 0.000 0.283 58 c C 2.220 175.835 174.090 -0.792 0.000 1.478 58 c CA 1.053 57.009 56.329 -0.622 0.000 1.741 58 c CB -1.695 40.593 42.510 -0.370 0.000 1.675 58 c HN 0.738 nan 8.230 nan 0.000 0.573 59 S N -1.814 113.647 115.700 -0.399 0.000 2.952 59 S HA 0.260 4.730 4.470 0.000 0.000 0.251 59 S C 0.100 174.654 174.600 -0.077 0.000 1.021 59 S CA -0.469 57.592 58.200 -0.231 0.000 1.067 59 S CB 0.027 63.150 63.200 -0.128 0.000 1.002 59 S HN 0.670 nan 8.310 nan 0.000 0.574 60 Q N 1.316 121.095 119.800 -0.036 0.000 3.058 60 Q HA 0.419 4.759 4.340 0.000 0.000 0.200 60 Q C -0.469 175.643 176.000 0.186 0.000 1.157 60 Q CA -0.893 54.954 55.803 0.074 0.000 0.438 60 Q CB 0.330 29.099 28.738 0.052 0.000 5.373 60 Q HN 0.302 nan 8.270 nan 0.000 0.311 61 K N 2.020 122.510 120.400 0.150 0.000 2.349 61 K HA 0.082 4.402 4.320 0.000 0.000 0.288 61 K C -0.748 175.908 176.600 0.092 0.000 1.058 61 K CA 0.100 56.450 56.287 0.106 0.000 0.953 61 K CB 0.523 33.042 32.500 0.031 0.000 0.997 61 K HN 0.166 nan 8.250 nan 0.000 0.477 62 K N 3.349 123.746 120.400 -0.004 0.000 2.298 62 K HA 0.164 4.484 4.320 0.000 0.000 0.280 62 K C -0.653 175.825 176.600 -0.203 0.000 1.032 62 K CA -0.509 55.619 56.287 -0.265 0.000 0.958 62 K CB 0.738 33.091 32.500 -0.244 0.000 0.978 62 K HN 0.458 nan 8.250 nan 0.000 0.472 63 V N -0.414 119.347 119.914 -0.255 0.000 3.188 63 V HA 0.447 4.567 4.120 0.000 0.000 0.305 63 V C -0.569 175.429 176.094 -0.160 0.000 1.232 63 V CA -1.072 61.134 62.300 -0.158 0.000 1.043 63 V CB 1.754 33.512 31.823 -0.109 0.000 1.068 63 V HN 0.691 nan 8.190 nan 0.000 0.439 64 T N 1.625 116.114 114.554 -0.108 0.000 2.897 64 T HA 0.403 4.753 4.350 0.000 0.000 0.294 64 T C 0.253 174.912 174.700 -0.067 0.000 1.004 64 T CA -0.027 62.021 62.100 -0.087 0.000 1.106 64 T CB 0.565 69.395 68.868 -0.063 0.000 0.949 64 T HN 0.995 nan 8.240 nan 0.000 0.520 65 c N 2.791 121.358 118.600 -0.054 0.000 2.649 65 c HA 0.186 4.756 4.570 0.000 0.000 0.377 65 c C 2.241 176.323 174.090 -0.012 0.000 1.321 65 c CA -0.750 55.568 56.329 -0.020 0.000 2.368 65 c CB 0.023 42.529 42.510 -0.006 0.000 2.597 65 c HN 0.932 nan 8.230 nan 0.000 0.678 66 K N 1.392 121.799 120.400 0.013 0.000 2.147 66 K HA -0.136 4.184 4.320 0.000 0.000 0.205 66 K C 1.288 177.889 176.600 0.002 0.000 1.049 66 K CA 1.641 57.935 56.287 0.012 0.000 0.936 66 K CB -0.185 32.336 32.500 0.034 0.000 0.722 66 K HN 0.758 nan 8.250 nan 0.000 0.446 67 N N -0.384 118.313 118.700 -0.005 0.000 2.370 67 N HA 0.011 4.752 4.740 0.000 0.000 0.198 67 N C 0.875 176.368 175.510 -0.029 0.000 1.156 67 N CA 0.850 53.888 53.050 -0.021 0.000 0.839 67 N CB 0.657 39.120 38.487 -0.040 0.000 0.989 67 N HN 0.230 nan 8.380 nan 0.000 0.468 68 G N -0.803 107.979 108.800 -0.029 0.000 2.195 68 G HA2 -0.300 3.660 3.960 0.000 0.000 0.246 68 G HA3 -0.300 3.660 3.960 0.000 0.000 0.246 68 G C -0.137 174.739 174.900 -0.040 0.000 0.984 68 G CA 0.104 45.185 45.100 -0.032 0.000 0.633 68 G HN 0.492 nan 8.290 nan 0.000 0.525 69 Q N 0.228 120.001 119.800 -0.046 0.000 2.454 69 Q HA 0.454 4.794 4.340 0.000 0.000 0.247 69 Q C 1.373 177.339 176.000 -0.056 0.000 1.028 69 Q CA 0.876 56.649 55.803 -0.050 0.000 0.910 69 Q CB 0.531 29.234 28.738 -0.059 0.000 1.276 69 Q HN 0.481 nan 8.270 nan 0.000 0.489 70 T N -2.433 112.086 114.554 -0.059 0.000 3.174 70 T HA 0.073 4.423 4.350 0.000 0.000 0.269 70 T C 0.272 174.904 174.700 -0.113 0.000 1.017 70 T CA -0.494 61.556 62.100 -0.084 0.000 0.899 70 T CB -0.146 68.680 68.868 -0.070 0.000 1.077 70 T HN 0.577 nan 8.240 nan 0.000 0.552 71 N N 0.540 119.193 118.700 -0.079 0.000 2.453 71 N HA 0.190 4.930 4.740 0.000 0.000 0.270 71 N C -0.526 174.950 175.510 -0.057 0.000 1.195 71 N CA -0.482 52.538 53.050 -0.049 0.000 0.902 71 N CB -0.732 37.781 38.487 0.043 0.000 1.186 71 N HN 0.278 nan 8.380 nan 0.000 0.510 72 c N 0.489 118.966 118.600 -0.205 0.000 2.365 72 c HA 0.620 5.190 4.570 0.000 0.000 0.349 72 c C -0.687 173.154 174.090 -0.415 0.000 1.191 72 c CA -0.381 55.859 56.329 -0.148 0.000 2.114 72 c CB -0.170 42.292 42.510 -0.080 0.000 2.367 72 c HN 0.438 nan 8.230 nan 0.000 0.530 73 Y N 0.557 120.832 120.300 -0.041 0.000 2.492 73 Y HA 0.490 5.040 4.550 0.000 0.000 0.346 73 Y C -0.093 175.771 175.900 -0.059 0.000 0.997 73 Y CA -0.543 57.532 58.100 -0.041 0.000 1.025 73 Y CB 1.209 39.652 38.460 -0.028 0.000 1.263 73 Y HN 0.594 nan 8.280 nan 0.000 0.454 74 Q N 1.974 121.831 119.800 0.094 0.000 2.312 74 Q HA 0.502 4.842 4.340 0.000 0.000 0.263 74 Q C -0.771 175.274 176.000 0.075 0.000 0.995 74 Q CA -0.889 54.937 55.803 0.039 0.000 0.853 74 Q CB 1.492 30.222 28.738 -0.013 0.000 1.300 74 Q HN 0.830 nan 8.270 nan 0.000 0.448 75 S N 2.735 118.489 115.700 0.091 0.000 2.549 75 S HA 0.020 4.490 4.470 0.000 0.000 0.283 75 S C 0.822 175.537 174.600 0.191 0.000 1.320 75 S CA -0.200 58.071 58.200 0.119 0.000 1.058 75 S CB 1.339 64.601 63.200 0.104 0.000 0.882 75 S HN 0.879 nan 8.310 nan 0.000 0.498 76 K N 2.360 122.841 120.400 0.135 0.000 2.097 76 K HA -0.049 4.271 4.320 0.000 0.000 0.205 76 K C 0.295 177.036 176.600 0.234 0.000 1.050 76 K CA 1.059 57.425 56.287 0.133 0.000 0.938 76 K CB -0.032 32.513 32.500 0.074 0.000 0.718 76 K HN 0.585 nan 8.250 nan 0.000 0.442 77 S N 0.447 116.254 115.700 0.178 0.000 2.664 77 S HA 0.229 4.699 4.470 0.000 0.000 0.304 77 S C -0.660 173.852 174.600 -0.147 0.000 1.099 77 S CA -0.739 57.505 58.200 0.073 0.000 1.003 77 S CB 1.770 64.986 63.200 0.025 0.000 1.092 77 S HN 0.447 nan 8.310 nan 0.000 0.525 78 T N -0.008 114.337 114.554 -0.349 0.000 2.899 78 T HA 0.625 4.975 4.350 0.000 0.000 0.295 78 T C -0.251 174.355 174.700 -0.158 0.000 1.033 78 T CA -0.488 61.354 62.100 -0.430 0.000 1.084 78 T CB 0.078 68.723 68.868 -0.372 0.000 0.979 78 T HN 0.463 nan 8.240 nan 0.000 0.532 79 M N 1.332 120.872 119.600 -0.100 0.000 2.530 79 M HA 0.391 4.871 4.480 0.000 0.000 0.307 79 M C -0.075 176.227 176.300 0.003 0.000 1.161 79 M CA -0.830 54.456 55.300 -0.023 0.000 0.903 79 M CB 2.786 35.392 32.600 0.011 0.000 1.711 79 M HN 0.543 nan 8.290 nan 0.000 0.451 80 R N 3.393 123.911 120.500 0.030 0.000 2.288 80 R HA 0.458 4.798 4.340 0.000 0.000 0.330 80 R C -0.562 175.795 176.300 0.095 0.000 1.069 80 R CA 0.118 56.260 56.100 0.070 0.000 0.941 80 R CB -0.359 29.993 30.300 0.088 0.000 0.998 80 R HN 0.622 nan 8.270 nan 0.000 0.452 81 I N -1.750 118.868 120.570 0.079 0.000 3.002 81 I HA 0.560 4.730 4.170 0.000 0.000 0.310 81 I C -0.612 175.558 176.117 0.087 0.000 1.087 81 I CA -0.923 60.382 61.300 0.008 0.000 1.017 81 I CB 2.731 40.724 38.000 -0.012 0.000 1.226 81 I HN 0.151 nan 8.210 nan 0.000 0.443 82 T N 2.038 116.637 114.554 0.076 0.000 2.792 82 T HA 0.282 4.632 4.350 0.000 0.000 0.280 82 T C -1.019 173.748 174.700 0.111 0.000 0.990 82 T CA -0.113 62.096 62.100 0.183 0.000 0.960 82 T CB 1.117 70.215 68.868 0.383 0.000 0.939 82 T HN 0.748 nan 8.240 nan 0.000 0.439 83 D N 1.819 122.269 120.400 0.083 0.000 2.274 83 D HA 0.396 5.036 4.640 0.000 0.000 0.239 83 D C -0.703 175.658 176.300 0.102 0.000 1.104 83 D CA -0.381 53.643 54.000 0.040 0.000 0.840 83 D CB 0.514 41.336 40.800 0.037 0.000 1.100 83 D HN 0.442 nan 8.370 nan 0.000 0.477 84 c N 4.868 123.515 118.600 0.079 0.000 2.281 84 c HA 0.583 5.154 4.570 0.000 0.000 0.323 84 c C 0.084 174.298 174.090 0.207 0.000 1.270 84 c CA -0.740 55.680 56.329 0.151 0.000 1.559 84 c CB -0.104 42.438 42.510 0.054 0.000 2.239 84 c HN 0.608 nan 8.230 nan 0.000 0.488 85 R N 1.723 122.387 120.500 0.272 0.000 2.561 85 R HA 0.292 4.632 4.340 0.000 0.000 0.297 85 R C -0.358 176.036 176.300 0.157 0.000 0.969 85 R CA -0.451 55.778 56.100 0.215 0.000 0.879 85 R CB 1.275 31.641 30.300 0.109 0.000 1.178 85 R HN 0.775 nan 8.270 nan 0.000 0.445 86 E N 1.737 121.947 120.200 0.017 0.000 2.465 86 E HA -0.042 4.309 4.350 0.000 0.000 0.260 86 E C -0.166 176.348 176.600 -0.143 0.000 0.980 86 E CA 0.513 56.743 56.400 -0.283 0.000 0.927 86 E CB 0.724 30.286 29.700 -0.230 0.000 0.934 86 E HN 0.533 nan 8.360 nan 0.000 0.459 87 T N 0.444 114.897 114.554 -0.169 0.000 2.849 87 T HA 0.244 4.594 4.350 0.000 0.000 0.284 87 T C 1.349 176.008 174.700 -0.068 0.000 1.004 87 T CA -0.444 61.607 62.100 -0.080 0.000 1.021 87 T CB 1.559 70.390 68.868 -0.061 0.000 1.013 87 T HN 0.487 nan 8.240 nan 0.000 0.527 88 G N 0.503 109.281 108.800 -0.037 0.000 2.432 88 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 88 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 88 G C 1.607 176.489 174.900 -0.031 0.000 1.135 88 G CA 0.750 45.833 45.100 -0.028 0.000 0.767 88 G HN 0.829 nan 8.290 nan 0.000 0.550 89 S N 0.015 115.695 115.700 -0.034 0.000 2.461 89 S HA 0.110 4.580 4.470 0.000 0.000 0.228 89 S C 1.436 176.010 174.600 -0.043 0.000 1.005 89 S CA 0.409 58.590 58.200 -0.031 0.000 0.942 89 S CB -0.099 63.086 63.200 -0.025 0.000 0.776 89 S HN 0.268 nan 8.310 nan 0.000 0.514 90 S N 1.836 117.493 115.700 -0.072 0.000 2.546 90 S HA 0.240 4.710 4.470 0.000 0.000 0.290 90 S C -0.389 174.183 174.600 -0.047 0.000 1.290 90 S CA -0.013 58.132 58.200 -0.092 0.000 1.069 90 S CB 0.040 63.123 63.200 -0.194 0.000 0.846 90 S HN 0.454 nan 8.310 nan 0.000 0.495 91 K N 3.532 123.919 120.400 -0.021 0.000 2.619 91 K HA 0.166 4.486 4.320 0.000 0.000 0.251 91 K C -1.508 175.120 176.600 0.047 0.000 0.987 91 K CA -0.667 55.632 56.287 0.020 0.000 0.844 91 K CB 0.935 33.439 32.500 0.007 0.000 1.237 91 K HN 0.690 nan 8.250 nan 0.000 0.447 92 Y N 5.393 125.683 120.300 -0.017 0.000 2.805 92 Y HA -0.007 4.543 4.550 0.000 0.000 0.337 92 Y C -1.285 174.616 175.900 0.001 0.000 1.252 92 Y CA -0.548 57.551 58.100 -0.001 0.000 1.515 92 Y CB 0.756 39.220 38.460 0.006 0.000 1.305 92 Y HN 0.529 nan 8.280 nan 0.000 0.600 93 P HA 0.039 nan 4.420 nan 0.000 0.253 93 P C -1.059 176.036 177.300 -0.341 0.000 1.260 93 P CA 0.444 62.892 63.100 -1.088 0.000 0.800 93 P CB -0.014 31.087 31.700 -0.997 0.000 1.162 94 N N 0.199 118.796 118.700 -0.171 0.000 2.918 94 N HA 0.156 4.896 4.740 0.000 0.000 0.247 94 N C -0.540 174.954 175.510 -0.026 0.000 1.117 94 N CA -0.326 52.680 53.050 -0.073 0.000 1.005 94 N CB -0.032 38.417 38.487 -0.062 0.000 1.297 94 N HN 0.092 nan 8.380 nan 0.000 0.513 95 c N 1.701 120.315 118.600 0.024 0.000 2.514 95 c HA 0.720 5.291 4.570 0.000 0.000 0.392 95 c C 0.850 174.912 174.090 -0.047 0.000 1.294 95 c CA -0.805 55.529 56.329 0.007 0.000 1.957 95 c CB -0.881 41.749 42.510 0.201 0.000 2.541 95 c HN 0.613 nan 8.230 nan 0.000 0.569 96 A N 3.218 125.882 122.820 -0.260 0.000 2.356 96 A HA 0.827 5.147 4.320 0.000 0.000 0.310 96 A C -1.423 175.901 177.584 -0.434 0.000 1.075 96 A CA -0.368 51.563 52.037 -0.177 0.000 0.746 96 A CB 0.706 19.650 19.000 -0.093 0.000 1.221 96 A HN 0.805 nan 8.150 nan 0.000 0.443 97 Y N 0.986 121.308 120.300 0.036 0.000 2.536 97 Y HA 0.548 5.098 4.550 -0.000 0.000 0.347 97 Y C 0.370 176.301 175.900 0.051 0.000 1.000 97 Y CA -0.837 57.290 58.100 0.046 0.000 1.051 97 Y CB 1.906 40.401 38.460 0.058 0.000 1.259 97 Y HN 0.536 nan 8.280 nan 0.000 0.468 98 K N 1.513 122.026 120.400 0.188 0.000 2.183 98 K HA 0.387 4.707 4.320 0.000 0.000 0.274 98 K C -1.049 175.653 176.600 0.170 0.000 1.009 98 K CA -0.226 56.142 56.287 0.135 0.000 0.888 98 K CB 1.254 33.806 32.500 0.087 0.000 1.078 98 K HN 0.755 nan 8.250 nan 0.000 0.459 99 T N 3.065 117.710 114.554 0.152 0.000 2.744 99 T HA 0.306 4.656 4.350 0.000 0.000 0.291 99 T C -0.581 174.184 174.700 0.108 0.000 0.957 99 T CA -0.155 62.044 62.100 0.164 0.000 1.002 99 T CB 0.858 69.835 68.868 0.182 0.000 0.919 99 T HN 0.417 nan 8.240 nan 0.000 0.468 100 T N 4.542 119.157 114.554 0.103 0.000 2.881 100 T HA 0.350 4.700 4.350 0.000 0.000 0.291 100 T C -0.458 174.277 174.700 0.059 0.000 0.990 100 T CA -0.764 61.376 62.100 0.066 0.000 0.976 100 T CB 1.425 70.329 68.868 0.061 0.000 0.970 100 T HN 0.474 nan 8.240 nan 0.000 0.438 101 Q N 2.217 122.036 119.800 0.031 0.000 2.290 101 Q HA 0.710 5.050 4.340 0.000 0.000 0.259 101 Q C -0.235 175.780 176.000 0.026 0.000 0.941 101 Q CA -0.803 55.015 55.803 0.025 0.000 0.912 101 Q CB 1.780 30.504 28.738 -0.024 0.000 1.244 101 Q HN 0.627 nan 8.270 nan 0.000 0.441 102 V N -0.931 119.005 119.914 0.038 0.000 3.181 102 V HA 0.570 4.690 4.120 0.000 0.000 0.308 102 V C -1.177 174.933 176.094 0.027 0.000 1.214 102 V CA -1.132 61.185 62.300 0.029 0.000 1.053 102 V CB 2.459 34.303 31.823 0.034 0.000 1.069 102 V HN 0.723 nan 8.190 nan 0.000 0.441 103 E N 1.233 121.439 120.200 0.011 0.000 2.207 103 E HA 0.605 4.955 4.350 0.000 0.000 0.250 103 E C -1.128 175.453 176.600 -0.032 0.000 0.890 103 E CA -0.593 55.800 56.400 -0.012 0.000 0.749 103 E CB 1.846 31.532 29.700 -0.024 0.000 1.193 103 E HN 0.639 nan 8.360 nan 0.000 0.423 104 K N 1.239 121.620 120.400 -0.033 0.000 2.480 104 K HA 0.438 4.758 4.320 0.000 0.000 0.258 104 K C -0.925 175.622 176.600 -0.088 0.000 0.990 104 K CA -1.059 55.209 56.287 -0.031 0.000 0.857 104 K CB 1.590 34.127 32.500 0.062 0.000 1.384 104 K HN 0.386 nan 8.250 nan 0.000 0.446 105 H N 0.706 119.798 119.070 0.038 0.000 2.629 105 H HA 0.246 4.803 4.556 0.000 0.000 0.357 105 H C 0.033 175.372 175.328 0.019 0.000 1.121 105 H CA -0.181 55.881 56.048 0.024 0.000 1.406 105 H CB 0.434 30.200 29.762 0.008 0.000 1.456 105 H HN 0.399 nan 8.280 nan 0.000 0.579 106 I N -0.144 120.484 120.570 0.096 0.000 2.750 106 I HA 0.567 4.737 4.170 0.000 0.000 0.308 106 I C -0.802 175.225 176.117 -0.151 0.000 1.016 106 I CA -0.949 60.328 61.300 -0.039 0.000 1.098 106 I CB 1.802 39.816 38.000 0.025 0.000 1.279 106 I HN 0.380 nan 8.210 nan 0.000 0.454 107 I N 5.047 125.379 120.570 -0.398 0.000 2.447 107 I HA 0.536 4.706 4.170 0.000 0.000 0.287 107 I C -0.556 175.275 176.117 -0.477 0.000 1.023 107 I CA -0.880 60.238 61.300 -0.303 0.000 1.083 107 I CB 2.023 39.890 38.000 -0.223 0.000 1.245 107 I HN 0.585 nan 8.210 nan 0.000 0.434 108 V N 2.570 122.345 119.914 -0.230 0.000 3.040 108 V HA 0.948 5.068 4.120 0.000 0.000 0.312 108 V C -0.273 175.843 176.094 0.037 0.000 1.115 108 V CA -0.767 61.429 62.300 -0.173 0.000 0.998 108 V CB 1.788 33.556 31.823 -0.092 0.000 1.042 108 V HN 0.739 nan 8.190 nan 0.000 0.433 109 A N 1.537 124.435 122.820 0.130 0.000 2.301 109 A HA 0.771 5.091 4.320 0.000 0.000 0.312 109 A C -0.099 177.583 177.584 0.163 0.000 1.182 109 A CA -0.341 51.808 52.037 0.188 0.000 0.826 109 A CB 0.530 19.669 19.000 0.231 0.000 1.134 109 A HN 1.169 nan 8.150 nan 0.000 0.501 110 c N 1.302 120.017 118.600 0.192 0.000 2.435 110 c HA 0.970 5.540 4.570 0.000 0.000 0.333 110 c C 0.887 175.037 174.090 0.099 0.000 1.202 110 c CA 0.142 56.541 56.329 0.117 0.000 1.830 110 c CB 0.997 43.542 42.510 0.058 0.000 2.326 110 c HN 1.208 nan 8.230 nan 0.000 0.507 111 G N 0.171 109.005 108.800 0.057 0.000 2.645 111 G HA2 0.772 4.733 3.960 0.000 0.000 0.292 111 G HA3 0.772 4.733 3.960 0.000 0.000 0.292 111 G C -0.407 174.508 174.900 0.026 0.000 1.415 111 G CA 0.466 45.593 45.100 0.044 0.000 0.785 111 G HN 1.780 nan 8.290 nan 0.000 0.483 112 G N -0.749 108.064 108.800 0.021 0.000 2.796 112 G HA2 0.159 4.119 3.960 0.000 0.000 0.226 112 G HA3 0.159 4.119 3.960 0.000 0.000 0.226 112 G C -0.381 174.524 174.900 0.009 0.000 1.381 112 G CA 0.300 45.408 45.100 0.013 0.000 0.867 112 G HN 1.020 nan 8.290 nan 0.000 0.552 113 K N 0.900 121.303 120.400 0.005 0.000 2.601 113 K HA 0.502 4.822 4.320 0.000 0.000 0.249 113 K C -1.722 174.878 176.600 -0.001 0.000 0.966 113 K CA -1.294 54.993 56.287 0.001 0.000 0.827 113 K CB 1.305 33.807 32.500 0.003 0.000 1.178 113 K HN 0.728 nan 8.250 nan 0.000 0.437 114 P HA -0.001 nan 4.420 nan 0.000 0.269 114 P C -0.579 176.713 177.300 -0.013 0.000 1.217 114 P CA -0.404 62.690 63.100 -0.010 0.000 0.783 114 P CB 0.940 32.632 31.700 -0.013 0.000 0.898 115 S N 0.142 115.828 115.700 -0.024 0.000 2.455 115 S HA 0.374 4.844 4.470 0.000 0.000 0.278 115 S C 0.078 174.653 174.600 -0.042 0.000 1.216 115 S CA -0.636 57.546 58.200 -0.030 0.000 1.055 115 S CB -0.772 62.399 63.200 -0.048 0.000 0.939 115 S HN 0.397 nan 8.310 nan 0.000 0.494 116 V N 3.405 123.307 119.914 -0.019 0.000 3.102 116 V HA 0.760 4.880 4.120 0.000 0.000 0.312 116 V C -3.015 173.082 176.094 0.005 0.000 1.135 116 V CA -3.054 59.236 62.300 -0.016 0.000 1.022 116 V CB 1.220 33.041 31.823 -0.003 0.000 1.056 116 V HN 0.504 nan 8.190 nan 0.000 0.436 117 P HA 0.247 nan 4.420 nan 0.000 0.267 117 P C 0.434 177.769 177.300 0.057 0.000 1.205 117 P CA 0.322 63.444 63.100 0.038 0.000 0.765 117 P CB 0.902 32.623 31.700 0.035 0.000 0.828 118 V N 0.140 120.106 119.914 0.087 0.000 3.398 118 V HA 0.416 4.536 4.120 0.000 0.000 0.298 118 V C -0.096 176.101 176.094 0.171 0.000 1.496 118 V CA 0.109 62.468 62.300 0.099 0.000 1.044 118 V CB -0.887 30.983 31.823 0.079 0.000 0.880 118 V HN 0.640 nan 8.190 nan 0.000 0.443 119 H N -0.472 118.626 119.070 0.047 0.000 3.121 119 H HA 0.535 5.091 4.556 0.000 0.000 0.337 119 H C -2.228 173.148 175.328 0.080 0.000 1.198 119 H CA -0.701 55.383 56.048 0.059 0.000 1.274 119 H CB 1.582 31.364 29.762 0.034 0.000 1.954 119 H HN 0.118 nan 8.280 nan 0.000 0.531 120 F N 4.298 123.883 119.950 -0.609 0.000 2.405 120 F HA 0.272 4.799 4.527 0.001 0.000 0.355 120 F C 0.381 175.693 175.800 -0.814 0.000 1.121 120 F CA -0.175 57.525 58.000 -0.499 0.000 1.112 120 F CB 1.279 40.102 39.000 -0.296 0.000 1.126 120 F HN 0.812 nan 8.300 nan 0.000 0.481 121 D N 3.427 123.340 120.400 -0.812 0.000 2.414 121 D HA 0.421 5.061 4.640 0.000 0.000 0.237 121 D C -0.216 175.956 176.300 -0.213 0.000 0.975 121 D CA 1.152 54.928 54.000 -0.374 0.000 0.917 121 D CB 0.502 41.221 40.800 -0.135 0.000 1.061 121 D HN 0.633 nan 8.370 nan 0.000 0.480 122 A N -1.146 121.417 122.820 -0.428 0.000 2.511 122 A HA 0.600 4.921 4.320 0.000 0.000 0.293 122 A C -1.528 175.973 177.584 -0.137 0.000 1.098 122 A CA -0.232 51.742 52.037 -0.106 0.000 0.643 122 A CB 0.825 19.799 19.000 -0.043 0.000 1.302 122 A HN 0.215 nan 8.150 nan 0.000 0.446 123 S N -0.701 115.052 115.700 0.088 0.000 2.547 123 S HA 0.811 5.281 4.470 0.000 0.000 0.281 123 S C -0.821 173.835 174.600 0.094 0.000 1.118 123 S CA -0.210 58.066 58.200 0.127 0.000 0.947 123 S CB 1.160 64.509 63.200 0.249 0.000 1.053 123 S HN 2.252 nan 8.310 nan 0.000 0.482 124 V N 0.000 119.979 119.914 0.108 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.362 62.300 0.103 0.000 1.235 124 V CB 0.000 31.849 31.823 0.043 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556