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 2bmq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMINTQEDKL VSAHDAEEFH RFFVGHDSDL QQEVTTLLTR EAHLLDIQAY DATA SEQUENCE KAWLEHFVAP EIKYQVISRE LRSTSERRYQ LNDAVNLYNE NYQQLKVRVE DATA SEQUENCE HQMDPQNWAN NPKIRFTRFV TNVTAAKDKS APEILHVRSN LILHRARREN DATA SEQUENCE QVDVFYATRE DKWKRIEGGG IKLVERFVDY PERIPQTHNL LVFL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.011 55.300 -0.482 0.000 0.988 1 M CB 0.000 31.954 32.600 -1.076 0.000 1.302 2 M N 3.930 123.513 119.600 -0.029 0.000 2.464 2 M HA 0.624 5.104 4.480 -0.000 0.000 0.308 2 M C -1.015 175.258 176.300 -0.045 0.000 1.127 2 M CA -0.638 54.647 55.300 -0.024 0.000 0.913 2 M CB 2.790 35.324 32.600 -0.110 0.000 1.689 2 M HN 0.537 nan 8.290 nan 0.000 0.445 3 I N 2.168 122.716 120.570 -0.038 0.000 2.377 3 I HA 0.264 4.434 4.170 -0.000 0.000 0.293 3 I C -0.101 175.984 176.117 -0.053 0.000 0.987 3 I CA -0.665 60.594 61.300 -0.069 0.000 1.185 3 I CB 1.415 39.365 38.000 -0.083 0.000 1.341 3 I HN 0.580 nan 8.210 nan 0.000 0.455 4 N N 4.201 122.869 118.700 -0.053 0.000 2.469 4 N HA 0.049 4.789 4.740 -0.000 0.000 0.239 4 N C 0.966 176.456 175.510 -0.033 0.000 1.053 4 N CA -0.241 52.785 53.050 -0.041 0.000 0.937 4 N CB 0.916 39.381 38.487 -0.038 0.000 1.163 4 N HN 0.719 nan 8.380 nan 0.000 0.509 5 T N 0.163 114.701 114.554 -0.025 0.000 3.072 5 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 5 T C 1.256 175.949 174.700 -0.012 0.000 1.127 5 T CA 0.742 62.833 62.100 -0.015 0.000 1.107 5 T CB 0.024 68.889 68.868 -0.005 0.000 0.910 5 T HN 0.502 nan 8.240 nan 0.000 0.513 6 Q N 1.529 121.321 119.800 -0.014 0.000 2.123 6 Q HA -0.145 4.195 4.340 -0.000 0.000 0.199 6 Q C 2.312 178.304 176.000 -0.013 0.000 0.966 6 Q CA 1.861 57.657 55.803 -0.011 0.000 0.845 6 Q CB -0.022 28.709 28.738 -0.012 0.000 0.907 6 Q HN 0.945 nan 8.270 nan 0.000 0.439 7 E N -0.817 119.372 120.200 -0.018 0.000 2.140 7 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 7 E C 0.053 176.640 176.600 -0.021 0.000 0.973 7 E CA 0.308 56.697 56.400 -0.019 0.000 0.829 7 E CB 0.003 29.689 29.700 -0.022 0.000 0.781 7 E HN 0.002 nan 8.360 nan 0.000 0.466 8 D N 1.572 121.957 120.400 -0.025 0.000 2.522 8 D HA 0.102 4.741 4.640 -0.000 0.000 0.218 8 D C 0.089 176.378 176.300 -0.018 0.000 1.149 8 D CA -0.008 53.975 54.000 -0.028 0.000 0.981 8 D CB 0.950 41.724 40.800 -0.043 0.000 1.041 8 D HN 0.160 nan 8.370 nan 0.000 0.518 9 K N 0.841 121.234 120.400 -0.012 0.000 2.362 9 K HA 0.002 4.322 4.320 -0.000 0.000 0.200 9 K C 1.536 178.136 176.600 0.000 0.000 1.046 9 K CA 0.611 56.895 56.287 -0.005 0.000 0.952 9 K CB 0.537 33.034 32.500 -0.004 0.000 0.753 9 K HN 0.347 nan 8.250 nan 0.000 0.466 10 L N 0.754 121.975 121.223 -0.002 0.000 2.567 10 L HA 0.073 4.413 4.340 -0.000 0.000 0.225 10 L C 0.265 177.142 176.870 0.012 0.000 1.119 10 L CA -0.124 54.719 54.840 0.004 0.000 0.871 10 L CB 0.397 42.456 42.059 -0.001 0.000 1.036 10 L HN -0.145 nan 8.230 nan 0.000 0.459 11 V N 0.583 120.502 119.914 0.007 0.000 2.432 11 V HA 0.161 4.281 4.120 -0.000 0.000 0.275 11 V C 0.684 176.800 176.094 0.036 0.000 1.043 11 V CA -0.662 61.648 62.300 0.017 0.000 0.925 11 V CB 1.247 33.067 31.823 -0.005 0.000 0.985 11 V HN 0.316 nan 8.190 nan 0.000 0.466 12 S N 4.139 119.878 115.700 0.065 0.000 2.592 12 S HA 0.460 4.930 4.470 -0.000 0.000 0.271 12 S C 1.333 175.986 174.600 0.089 0.000 1.326 12 S CA 0.012 58.261 58.200 0.083 0.000 1.024 12 S CB 1.541 64.811 63.200 0.117 0.000 0.921 12 S HN 1.058 nan 8.310 nan 0.000 0.527 13 A N 1.237 124.106 122.820 0.081 0.000 1.940 13 A HA -0.124 4.195 4.320 -0.000 0.000 0.219 13 A C 2.034 179.671 177.584 0.089 0.000 1.176 13 A CA 2.147 54.224 52.037 0.067 0.000 0.631 13 A CB -1.672 17.359 19.000 0.053 0.000 0.814 13 A HN 1.148 nan 8.150 nan 0.000 0.446 14 H N -0.029 119.065 119.070 0.040 0.000 2.290 14 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 14 H C 1.507 176.885 175.328 0.084 0.000 1.087 14 H CA 2.182 58.259 56.048 0.048 0.000 1.291 14 H CB -0.092 29.693 29.762 0.039 0.000 1.369 14 H HN 0.389 nan 8.280 nan 0.000 0.492 15 D N 0.020 120.524 120.400 0.174 0.000 2.144 15 D HA -0.077 4.562 4.640 -0.000 0.000 0.200 15 D C 2.240 178.614 176.300 0.124 0.000 0.978 15 D CA 1.194 55.288 54.000 0.156 0.000 0.833 15 D CB -0.599 40.314 40.800 0.189 0.000 0.961 15 D HN 0.570 nan 8.370 nan 0.000 0.470 16 A N 1.188 124.063 122.820 0.091 0.000 1.877 16 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 16 A C 2.024 179.690 177.584 0.136 0.000 1.186 16 A CA 1.374 53.469 52.037 0.097 0.000 0.620 16 A CB -0.437 18.589 19.000 0.042 0.000 0.822 16 A HN 0.189 nan 8.150 nan 0.000 0.443 17 E N -0.711 119.522 120.200 0.054 0.000 2.152 17 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 17 E C 1.995 178.619 176.600 0.041 0.000 0.983 17 E CA 1.026 57.452 56.400 0.043 0.000 0.818 17 E CB -0.159 29.525 29.700 -0.026 0.000 0.758 17 E HN 0.826 nan 8.360 nan 0.000 0.467 18 E N 0.572 120.759 120.200 -0.021 0.000 2.072 18 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 18 E C 1.859 178.589 176.600 0.216 0.000 0.985 18 E CA 0.621 57.023 56.400 0.004 0.000 0.801 18 E CB -0.120 29.560 29.700 -0.033 0.000 0.750 18 E HN 0.161 nan 8.360 nan 0.000 0.452 19 F N 0.878 120.927 119.950 0.166 0.000 2.095 19 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 19 F C 2.334 178.279 175.800 0.241 0.000 1.104 19 F CA 2.349 60.488 58.000 0.230 0.000 1.232 19 F CB -0.495 38.602 39.000 0.160 0.000 0.987 19 F HN 0.183 nan 8.300 nan 0.000 0.475 20 H N 0.291 119.481 119.070 0.200 0.000 2.352 20 H HA -0.165 4.390 4.556 -0.000 0.000 0.299 20 H C 2.590 177.919 175.328 0.002 0.000 1.097 20 H CA 2.314 58.414 56.048 0.088 0.000 1.311 20 H CB -0.396 29.409 29.762 0.070 0.000 1.377 20 H HN 0.268 nan 8.280 nan 0.000 0.504 21 R N -0.624 119.799 120.500 -0.129 0.000 2.112 21 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 21 R C 1.709 177.795 176.300 -0.355 0.000 1.137 21 R CA 2.233 58.136 56.100 -0.328 0.000 0.944 21 R CB -0.566 29.429 30.300 -0.507 0.000 0.857 21 R HN 0.367 nan 8.270 nan 0.000 0.435 22 F N -0.395 119.461 119.950 -0.156 0.000 2.407 22 F HA -0.019 4.508 4.527 -0.000 0.000 0.299 22 F C 1.970 177.655 175.800 -0.193 0.000 1.097 22 F CA 0.645 58.556 58.000 -0.148 0.000 1.422 22 F CB -0.441 38.481 39.000 -0.129 0.000 1.067 22 F HN 0.047 nan 8.300 nan 0.000 0.539 23 F N 0.612 120.398 119.950 -0.272 0.000 2.098 23 F HA -0.157 4.370 4.527 -0.000 0.000 0.294 23 F C 2.432 178.128 175.800 -0.174 0.000 1.107 23 F CA 1.717 59.539 58.000 -0.296 0.000 1.234 23 F CB -0.447 38.321 39.000 -0.387 0.000 1.002 23 F HN -0.176 nan 8.300 nan 0.000 0.472 24 V N -1.546 118.365 119.914 -0.004 0.000 2.809 24 V HA 0.082 4.201 4.120 -0.000 0.000 0.256 24 V C 2.046 178.106 176.094 -0.057 0.000 1.080 24 V CA 1.615 63.891 62.300 -0.041 0.000 1.102 24 V CB -1.573 30.148 31.823 -0.169 0.000 0.705 24 V HN 0.364 nan 8.190 nan 0.000 0.475 25 G N -0.758 107.999 108.800 -0.071 0.000 2.920 25 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.208 25 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.208 25 G C 0.705 175.599 174.900 -0.010 0.000 1.159 25 G CA 0.024 45.097 45.100 -0.046 0.000 0.784 25 G HN 0.728 nan 8.290 nan 0.000 0.535 26 H N 1.067 120.080 119.070 -0.096 0.000 3.034 26 H HA 0.122 4.678 4.556 -0.000 0.000 0.324 26 H C -1.275 174.011 175.328 -0.069 0.000 1.015 26 H CA 0.735 56.724 56.048 -0.098 0.000 1.429 26 H CB 0.709 30.355 29.762 -0.193 0.000 1.429 26 H HN 0.167 nan 8.280 nan 0.000 0.585 27 D N 3.439 123.384 120.400 -0.758 0.000 2.890 27 D HA 0.006 4.646 4.640 -0.000 0.000 0.233 27 D C 0.817 176.761 176.300 -0.592 0.000 1.306 27 D CA -0.224 53.449 54.000 -0.545 0.000 0.929 27 D CB 1.625 42.286 40.800 -0.232 0.000 1.512 27 D HN 0.655 nan 8.370 nan 0.000 0.568 28 S N 2.992 118.433 115.700 -0.432 0.000 2.382 28 S HA -0.176 4.293 4.470 -0.000 0.000 0.228 28 S C 1.125 175.651 174.600 -0.124 0.000 1.027 28 S CA 1.072 59.152 58.200 -0.200 0.000 0.991 28 S CB 0.016 63.196 63.200 -0.034 0.000 0.823 28 S HN 0.445 nan 8.310 nan 0.000 0.469 29 D N 1.516 121.849 120.400 -0.111 0.000 2.117 29 D HA -0.014 4.625 4.640 -0.000 0.000 0.197 29 D C 1.864 178.114 176.300 -0.083 0.000 0.987 29 D CA 0.873 54.826 54.000 -0.077 0.000 0.829 29 D CB -0.556 40.206 40.800 -0.063 0.000 0.961 29 D HN 0.350 nan 8.370 nan 0.000 0.460 30 L N 0.854 122.012 121.223 -0.107 0.000 2.093 30 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 30 L C 2.063 178.883 176.870 -0.083 0.000 1.085 30 L CA 1.533 56.319 54.840 -0.090 0.000 0.755 30 L CB -0.415 41.592 42.059 -0.087 0.000 0.904 30 L HN -0.090 nan 8.230 nan 0.000 0.435 31 Q N -0.427 119.311 119.800 -0.103 0.000 2.061 31 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 31 Q C 2.226 178.200 176.000 -0.043 0.000 0.984 31 Q CA 2.043 57.810 55.803 -0.060 0.000 0.846 31 Q CB -0.353 28.360 28.738 -0.041 0.000 0.902 31 Q HN 0.675 nan 8.270 nan 0.000 0.421 32 Q N 0.227 120.000 119.800 -0.044 0.000 2.084 32 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 32 Q C 2.065 178.038 176.000 -0.044 0.000 0.978 32 Q CA 1.257 57.040 55.803 -0.034 0.000 0.844 32 Q CB -0.095 28.626 28.738 -0.029 0.000 0.898 32 Q HN 0.434 nan 8.270 nan 0.000 0.426 33 E N 0.102 120.267 120.200 -0.058 0.000 2.051 33 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 33 E C 1.927 178.468 176.600 -0.099 0.000 0.991 33 E CA 1.226 57.583 56.400 -0.071 0.000 0.799 33 E CB 0.209 29.865 29.700 -0.074 0.000 0.748 33 E HN 0.137 nan 8.360 nan 0.000 0.449 34 V N 0.602 120.452 119.914 -0.107 0.000 2.548 34 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 34 V C 2.314 178.336 176.094 -0.120 0.000 1.055 34 V CA 1.932 64.138 62.300 -0.157 0.000 1.065 34 V CB -0.534 31.211 31.823 -0.130 0.000 0.681 34 V HN 0.346 nan 8.190 nan 0.000 0.462 35 T N -0.165 114.350 114.554 -0.065 0.000 2.684 35 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 35 T C 1.993 176.675 174.700 -0.029 0.000 1.036 35 T CA 2.216 64.295 62.100 -0.034 0.000 1.148 35 T CB -0.370 68.489 68.868 -0.014 0.000 0.863 35 T HN 0.533 nan 8.240 nan 0.000 0.436 36 T N 2.384 116.917 114.554 -0.034 0.000 2.708 36 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 36 T C 1.911 176.607 174.700 -0.007 0.000 1.037 36 T CA 0.996 63.087 62.100 -0.014 0.000 1.146 36 T CB -0.523 68.333 68.868 -0.019 0.000 0.865 36 T HN 0.149 nan 8.240 nan 0.000 0.435 37 L N 1.022 122.205 121.223 -0.066 0.000 2.013 37 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 37 L C 2.139 178.999 176.870 -0.015 0.000 1.073 37 L CA 1.754 56.541 54.840 -0.087 0.000 0.753 37 L CB -0.662 41.191 42.059 -0.344 0.000 0.890 37 L HN 0.258 nan 8.230 nan 0.000 0.432 38 L N -1.511 119.671 121.223 -0.068 0.000 2.156 38 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 38 L C 2.297 179.200 176.870 0.055 0.000 1.095 38 L CA 1.320 56.173 54.840 0.023 0.000 0.770 38 L CB -0.927 41.150 42.059 0.030 0.000 0.914 38 L HN 0.283 nan 8.230 nan 0.000 0.439 39 T N -0.568 114.009 114.554 0.038 0.000 2.777 39 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 39 T C 2.054 176.797 174.700 0.071 0.000 1.040 39 T CA 1.141 63.266 62.100 0.042 0.000 1.141 39 T CB -0.100 68.788 68.868 0.033 0.000 0.868 39 T HN 0.267 nan 8.240 nan 0.000 0.444 40 R N 0.879 121.437 120.500 0.096 0.000 2.083 40 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 40 R C 2.604 178.871 176.300 -0.056 0.000 1.137 40 R CA 1.405 57.572 56.100 0.111 0.000 0.951 40 R CB -0.226 30.224 30.300 0.250 0.000 0.851 40 R HN 0.484 nan 8.270 nan 0.000 0.434 41 E N 0.588 120.733 120.200 -0.092 0.000 2.077 41 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 41 E C 1.887 178.399 176.600 -0.147 0.000 0.989 41 E CA 1.326 57.529 56.400 -0.328 0.000 0.800 41 E CB -0.014 29.748 29.700 0.103 0.000 0.746 41 E HN 0.377 nan 8.360 nan 0.000 0.452 42 A N 0.305 123.107 122.820 -0.030 0.000 1.930 42 A HA -0.204 4.115 4.320 -0.000 0.000 0.217 42 A C 1.994 179.562 177.584 -0.027 0.000 1.175 42 A CA 1.689 53.706 52.037 -0.035 0.000 0.627 42 A CB -0.884 18.109 19.000 -0.011 0.000 0.815 42 A HN 0.547 nan 8.150 nan 0.000 0.443 43 H N -1.233 117.766 119.070 -0.118 0.000 2.319 43 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 43 H C 2.015 177.261 175.328 -0.137 0.000 1.092 43 H CA 1.425 57.407 56.048 -0.111 0.000 1.302 43 H CB -0.047 29.670 29.762 -0.075 0.000 1.373 43 H HN 0.343 nan 8.280 nan 0.000 0.497 44 L N 0.797 121.968 121.223 -0.086 0.000 2.042 44 L HA -0.182 4.157 4.340 -0.000 0.000 0.210 44 L C 2.294 179.038 176.870 -0.211 0.000 1.076 44 L CA 1.376 56.102 54.840 -0.189 0.000 0.749 44 L CB -0.535 41.368 42.059 -0.260 0.000 0.893 44 L HN 0.367 nan 8.230 nan 0.000 0.432 45 L N -1.137 119.936 121.223 -0.250 0.000 2.093 45 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 45 L C 2.139 178.833 176.870 -0.294 0.000 1.085 45 L CA 1.062 55.700 54.840 -0.336 0.000 0.755 45 L CB -0.728 41.103 42.059 -0.380 0.000 0.904 45 L HN 0.249 nan 8.230 nan 0.000 0.435 46 D N 0.447 120.760 120.400 -0.145 0.000 2.178 46 D HA -0.140 4.499 4.640 -0.000 0.000 0.201 46 D C 1.945 178.228 176.300 -0.028 0.000 0.980 46 D CA 1.292 55.263 54.000 -0.048 0.000 0.842 46 D CB -0.004 40.785 40.800 -0.018 0.000 0.948 46 D HN 0.513 nan 8.370 nan 0.000 0.472 47 I N -2.212 118.324 120.570 -0.057 0.000 3.735 47 I HA 0.123 4.293 4.170 -0.000 0.000 0.310 47 I C -0.226 175.773 176.117 -0.197 0.000 1.270 47 I CA 0.061 61.325 61.300 -0.061 0.000 1.207 47 I CB -0.159 37.839 38.000 -0.005 0.000 1.013 47 I HN -0.169 nan 8.210 nan 0.000 0.452 48 Q N 0.568 120.124 119.800 -0.407 0.000 2.504 48 Q HA -0.171 4.169 4.340 -0.000 0.000 0.274 48 Q C 0.488 175.998 176.000 -0.817 0.000 1.103 48 Q CA 0.510 55.797 55.803 -0.862 0.000 0.962 48 Q CB -1.727 26.710 28.738 -0.501 0.000 1.322 48 Q HN 0.783 nan 8.270 nan 0.000 0.500 49 A N 0.021 122.538 122.820 -0.504 0.000 3.118 49 A HA 0.320 4.640 4.320 -0.000 0.000 0.256 49 A C 0.494 177.997 177.584 -0.134 0.000 1.667 49 A CA -0.281 51.610 52.037 -0.243 0.000 1.338 49 A CB -0.604 18.326 19.000 -0.117 0.000 1.127 49 A HN 0.472 nan 8.150 nan 0.000 0.634 50 Y N 0.321 120.623 120.300 0.004 0.000 2.274 50 Y HA -0.195 4.355 4.550 -0.000 0.000 0.290 50 Y C 2.343 178.316 175.900 0.121 0.000 1.145 50 Y CA 1.223 59.349 58.100 0.044 0.000 1.203 50 Y CB 0.092 38.583 38.460 0.051 0.000 0.984 50 Y HN 0.370 nan 8.280 nan 0.000 0.533 51 K N 0.252 120.780 120.400 0.214 0.000 2.057 51 K HA -0.107 4.212 4.320 -0.000 0.000 0.206 51 K C 2.375 179.053 176.600 0.129 0.000 1.050 51 K CA 1.083 57.452 56.287 0.138 0.000 0.935 51 K CB -0.513 32.043 32.500 0.093 0.000 0.715 51 K HN 0.296 nan 8.250 nan 0.000 0.439 52 A N 0.492 123.416 122.820 0.173 0.000 1.933 52 A HA -0.190 4.129 4.320 -0.000 0.000 0.218 52 A C 2.020 179.811 177.584 0.345 0.000 1.175 52 A CA 1.366 53.572 52.037 0.282 0.000 0.628 52 A CB -0.840 18.317 19.000 0.261 0.000 0.814 52 A HN 0.555 nan 8.150 nan 0.000 0.444 53 W N 0.318 121.661 121.300 0.072 0.000 2.354 53 W HA -0.153 4.507 4.660 -0.000 0.000 0.315 53 W C 1.698 178.243 176.519 0.043 0.000 1.206 53 W CA 1.804 59.172 57.345 0.038 0.000 1.290 53 W CB -0.446 28.936 29.460 -0.129 0.000 1.152 53 W HN 0.276 nan 8.180 nan 0.000 0.489 54 L N 1.246 122.451 121.223 -0.031 0.000 2.083 54 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 54 L C 2.366 179.112 176.870 -0.207 0.000 1.083 54 L CA 2.664 57.274 54.840 -0.384 0.000 0.752 54 L CB -1.176 40.713 42.059 -0.284 0.000 0.899 54 L HN 0.266 nan 8.230 nan 0.000 0.433 55 E N -1.971 118.150 120.200 -0.131 0.000 2.072 55 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 55 E C 1.733 178.138 176.600 -0.325 0.000 0.982 55 E CA 1.040 57.292 56.400 -0.246 0.000 0.803 55 E CB -0.009 29.412 29.700 -0.463 0.000 0.755 55 E HN 0.635 nan 8.360 nan 0.000 0.453 56 H N -2.046 117.064 119.070 0.066 0.000 2.639 56 H HA 0.084 4.640 4.556 -0.000 0.000 0.267 56 H C 0.883 176.149 175.328 -0.103 0.000 0.958 56 H CA 0.437 56.492 56.048 0.011 0.000 1.221 56 H CB 0.408 30.212 29.762 0.071 0.000 1.446 56 H HN 0.205 nan 8.280 nan 0.000 0.512 57 F N 0.384 120.304 119.950 -0.051 0.000 2.704 57 F HA 0.190 4.717 4.527 -0.000 0.000 0.304 57 F C 0.538 176.160 175.800 -0.298 0.000 1.094 57 F CA 0.075 58.035 58.000 -0.068 0.000 1.275 57 F CB 1.110 40.084 39.000 -0.042 0.000 1.073 57 F HN -0.245 nan 8.300 nan 0.000 0.586 58 V N 0.475 120.220 119.914 -0.282 0.000 2.540 58 V HA 0.731 4.851 4.120 -0.000 0.000 0.302 58 V C 0.090 176.122 176.094 -0.104 0.000 1.035 58 V CA -1.415 60.657 62.300 -0.380 0.000 0.873 58 V CB 1.141 32.521 31.823 -0.739 0.000 0.992 58 V HN 0.055 nan 8.190 nan 0.000 0.428 59 A N 5.985 128.742 122.820 -0.106 0.000 2.322 59 A HA 0.668 4.988 4.320 -0.000 0.000 0.269 59 A C -1.563 175.994 177.584 -0.045 0.000 1.094 59 A CA -1.386 50.606 52.037 -0.075 0.000 0.807 59 A CB 0.405 19.351 19.000 -0.090 0.000 1.047 59 A HN 0.679 nan 8.150 nan 0.000 0.487 60 P HA -0.188 nan 4.420 nan 0.000 0.217 60 P C 0.927 178.164 177.300 -0.105 0.000 1.148 60 P CA 1.583 64.471 63.100 -0.354 0.000 0.828 60 P CB 0.172 31.663 31.700 -0.349 0.000 0.783 61 E N -0.511 119.651 120.200 -0.063 0.000 2.445 61 E HA -0.018 4.332 4.350 -0.000 0.000 0.189 61 E C 0.634 177.238 176.600 0.007 0.000 1.069 61 E CA -0.473 55.913 56.400 -0.024 0.000 0.871 61 E CB -0.859 28.820 29.700 -0.035 0.000 0.991 61 E HN 0.178 nan 8.360 nan 0.000 0.481 62 I N 2.382 122.970 120.570 0.029 0.000 2.919 62 I HA -0.147 4.023 4.170 -0.000 0.000 0.303 62 I C -0.012 176.139 176.117 0.058 0.000 1.221 62 I CA 0.699 62.011 61.300 0.021 0.000 1.444 62 I CB 0.362 38.367 38.000 0.009 0.000 1.331 62 I HN -0.013 nan 8.210 nan 0.000 0.572 63 K N 7.467 127.903 120.400 0.060 0.000 2.483 63 K HA 0.226 4.546 4.320 -0.000 0.000 0.256 63 K C -1.885 174.799 176.600 0.141 0.000 0.961 63 K CA -0.700 55.648 56.287 0.103 0.000 0.873 63 K CB 0.744 33.293 32.500 0.082 0.000 1.107 63 K HN 0.646 nan 8.250 nan 0.000 0.432 64 Y N 4.105 124.435 120.300 0.050 0.000 2.402 64 Y HA 0.228 4.778 4.550 -0.000 0.000 0.332 64 Y C -1.069 174.890 175.900 0.099 0.000 0.960 64 Y CA -0.360 57.768 58.100 0.047 0.000 1.228 64 Y CB 1.207 39.682 38.460 0.025 0.000 1.120 64 Y HN 0.602 nan 8.280 nan 0.000 0.491 65 Q N 5.320 125.040 119.800 -0.134 0.000 2.337 65 Q HA 0.709 5.049 4.340 -0.000 0.000 0.270 65 Q C -2.135 173.772 176.000 -0.154 0.000 1.043 65 Q CA -0.860 54.954 55.803 0.017 0.000 0.794 65 Q CB 1.975 30.825 28.738 0.187 0.000 1.281 65 Q HN 0.572 nan 8.270 nan 0.000 0.446 66 V N 5.912 125.809 119.914 -0.027 0.000 2.525 66 V HA 0.476 4.596 4.120 -0.000 0.000 0.299 66 V C -0.213 175.876 176.094 -0.009 0.000 1.034 66 V CA -0.676 61.575 62.300 -0.081 0.000 0.863 66 V CB 1.435 33.319 31.823 0.101 0.000 0.999 66 V HN 0.780 nan 8.190 nan 0.000 0.423 67 I N 1.341 121.850 120.570 -0.101 0.000 2.750 67 I HA 0.863 5.033 4.170 -0.000 0.000 0.308 67 I C -0.102 176.051 176.117 0.060 0.000 1.016 67 I CA -0.325 60.983 61.300 0.012 0.000 1.098 67 I CB 2.269 40.309 38.000 0.067 0.000 1.279 67 I HN 0.516 nan 8.210 nan 0.000 0.454 68 S N 3.604 119.352 115.700 0.081 0.000 2.498 68 S HA 0.456 4.926 4.470 -0.000 0.000 0.317 68 S C -0.531 174.124 174.600 0.091 0.000 1.090 68 S CA -0.785 57.477 58.200 0.103 0.000 1.089 68 S CB 0.730 63.984 63.200 0.090 0.000 0.997 68 S HN 0.752 nan 8.310 nan 0.000 0.470 69 R N 3.454 124.010 120.500 0.094 0.000 2.254 69 R HA 0.252 4.592 4.340 -0.000 0.000 0.318 69 R C -0.001 176.345 176.300 0.077 0.000 1.031 69 R CA -0.429 55.724 56.100 0.088 0.000 0.905 69 R CB 0.676 31.030 30.300 0.090 0.000 1.050 69 R HN 0.762 nan 8.270 nan 0.000 0.456 70 E N 4.134 124.380 120.200 0.076 0.000 2.414 70 E HA -0.020 4.330 4.350 -0.000 0.000 0.263 70 E C -0.646 175.991 176.600 0.061 0.000 1.000 70 E CA -0.195 56.247 56.400 0.069 0.000 0.914 70 E CB 0.631 30.382 29.700 0.085 0.000 0.948 70 E HN 0.493 nan 8.360 nan 0.000 0.444 71 L N 5.718 126.968 121.223 0.044 0.000 2.369 71 L HA 0.264 4.604 4.340 -0.000 0.000 0.279 71 L C 0.508 177.393 176.870 0.024 0.000 1.108 71 L CA -0.241 54.618 54.840 0.032 0.000 0.852 71 L CB 0.188 42.259 42.059 0.021 0.000 1.169 71 L HN 0.422 nan 8.230 nan 0.000 0.452 72 R N 1.764 122.283 120.500 0.032 0.000 2.778 72 R HA 0.366 4.706 4.340 -0.000 0.000 0.277 72 R C -0.333 175.977 176.300 0.016 0.000 0.977 72 R CA -0.802 55.314 56.100 0.027 0.000 0.950 72 R CB 2.009 32.348 30.300 0.066 0.000 1.165 72 R HN 0.517 nan 8.270 nan 0.000 0.474 73 S N 0.178 115.881 115.700 0.004 0.000 2.549 73 S HA -0.025 4.445 4.470 -0.000 0.000 0.283 73 S C 1.371 175.981 174.600 0.017 0.000 1.320 73 S CA -0.013 58.190 58.200 0.004 0.000 1.058 73 S CB 0.542 63.739 63.200 -0.006 0.000 0.882 73 S HN 0.625 nan 8.310 nan 0.000 0.498 74 T N 1.248 115.811 114.554 0.015 0.000 3.025 74 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 74 T C 1.290 176.002 174.700 0.019 0.000 1.126 74 T CA 1.136 63.247 62.100 0.019 0.000 1.105 74 T CB -0.424 68.453 68.868 0.014 0.000 0.884 74 T HN 0.682 nan 8.240 nan 0.000 0.522 75 S N -0.533 115.177 115.700 0.016 0.000 2.650 75 S HA 0.295 4.765 4.470 -0.000 0.000 0.240 75 S C 0.099 174.712 174.600 0.022 0.000 1.007 75 S CA -0.793 57.417 58.200 0.016 0.000 0.984 75 S CB -0.015 63.191 63.200 0.010 0.000 0.910 75 S HN 0.540 nan 8.310 nan 0.000 0.509 76 E N 2.149 122.366 120.200 0.028 0.000 2.261 76 E HA 0.309 4.658 4.350 -0.000 0.000 0.239 76 E C 0.672 177.314 176.600 0.069 0.000 0.991 76 E CA -0.515 55.909 56.400 0.039 0.000 0.847 76 E CB 0.538 30.250 29.700 0.020 0.000 1.223 76 E HN 0.291 nan 8.360 nan 0.000 0.446 77 R N 1.204 121.737 120.500 0.056 0.000 2.096 77 R HA -0.169 4.171 4.340 -0.000 0.000 0.240 77 R C 1.790 178.129 176.300 0.065 0.000 1.139 77 R CA 1.233 57.365 56.100 0.054 0.000 0.952 77 R CB -0.206 30.117 30.300 0.038 0.000 0.854 77 R HN 0.332 nan 8.270 nan 0.000 0.436 78 R N -0.214 120.331 120.500 0.076 0.000 2.075 78 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 78 R C 0.581 176.948 176.300 0.111 0.000 1.126 78 R CA 0.572 56.720 56.100 0.079 0.000 0.963 78 R CB -0.316 30.032 30.300 0.079 0.000 0.858 78 R HN 0.131 nan 8.270 nan 0.000 0.435 79 Y N 2.321 122.627 120.300 0.009 0.000 2.637 79 Y HA -0.063 4.486 4.550 -0.000 0.000 0.350 79 Y C 0.605 176.512 175.900 0.012 0.000 1.069 79 Y CA 0.258 58.364 58.100 0.010 0.000 1.397 79 Y CB 0.505 38.972 38.460 0.011 0.000 1.163 79 Y HN -0.023 nan 8.280 nan 0.000 0.527 80 Q N 5.312 124.974 119.800 -0.231 0.000 2.219 80 Q HA 0.198 4.537 4.340 -0.000 0.000 0.209 80 Q C -0.008 175.854 176.000 -0.231 0.000 0.854 80 Q CA -0.010 55.696 55.803 -0.161 0.000 0.960 80 Q CB 0.351 29.031 28.738 -0.096 0.000 1.116 80 Q HN 0.707 nan 8.270 nan 0.000 0.500 81 L N 2.015 122.956 121.223 -0.470 0.000 2.483 81 L HA 0.018 4.358 4.340 -0.000 0.000 0.275 81 L C 0.881 177.670 176.870 -0.135 0.000 1.220 81 L CA -0.373 54.272 54.840 -0.326 0.000 0.833 81 L CB -0.011 41.779 42.059 -0.448 0.000 1.102 81 L HN 0.102 nan 8.230 nan 0.000 0.490 82 N N 1.570 120.232 118.700 -0.063 0.000 2.294 82 N HA -0.142 4.598 4.740 -0.000 0.000 0.263 82 N C 0.302 175.833 175.510 0.034 0.000 1.281 82 N CA 0.249 53.295 53.050 -0.006 0.000 0.846 82 N CB 0.464 38.954 38.487 0.006 0.000 1.061 82 N HN 0.588 nan 8.380 nan 0.000 0.478 83 D N 1.623 122.054 120.400 0.052 0.000 2.363 83 D HA 0.170 4.809 4.640 -0.000 0.000 0.214 83 D C -0.582 175.766 176.300 0.080 0.000 1.093 83 D CA -0.268 53.781 54.000 0.081 0.000 0.837 83 D CB -0.087 40.765 40.800 0.087 0.000 0.948 83 D HN 0.433 nan 8.370 nan 0.000 0.507 84 A N 0.215 123.080 122.820 0.075 0.000 2.374 84 A HA 0.599 4.918 4.320 -0.000 0.000 0.305 84 A C -1.153 176.476 177.584 0.075 0.000 1.053 84 A CA -0.833 51.256 52.037 0.086 0.000 0.726 84 A CB 2.235 21.302 19.000 0.111 0.000 1.229 84 A HN 0.111 nan 8.150 nan 0.000 0.431 85 V N 2.967 122.923 119.914 0.070 0.000 2.483 85 V HA 0.412 4.531 4.120 -0.000 0.000 0.295 85 V C -0.761 175.368 176.094 0.059 0.000 1.035 85 V CA -0.969 61.364 62.300 0.055 0.000 0.896 85 V CB 1.619 33.466 31.823 0.041 0.000 0.986 85 V HN 0.840 nan 8.190 nan 0.000 0.447 86 N N 6.318 125.051 118.700 0.056 0.000 2.439 86 N HA 0.277 5.017 4.740 -0.000 0.000 0.243 86 N C 0.901 176.429 175.510 0.031 0.000 1.088 86 N CA -0.069 53.021 53.050 0.067 0.000 0.940 86 N CB 1.455 39.991 38.487 0.082 0.000 1.180 86 N HN 0.663 nan 8.380 nan 0.000 0.505 87 L N 1.391 122.630 121.223 0.026 0.000 2.093 87 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 87 L C -0.054 176.722 176.870 -0.157 0.000 1.085 87 L CA 1.203 56.005 54.840 -0.062 0.000 0.755 87 L CB -0.180 41.854 42.059 -0.042 0.000 0.904 87 L HN 0.427 nan 8.230 nan 0.000 0.435 88 Y N -1.050 119.269 120.300 0.033 0.000 2.477 88 Y HA 0.386 4.936 4.550 -0.000 0.000 0.347 88 Y C -0.278 175.681 175.900 0.099 0.000 0.981 88 Y CA -1.059 57.099 58.100 0.096 0.000 1.033 88 Y CB 1.598 40.184 38.460 0.209 0.000 1.245 88 Y HN -0.160 nan 8.280 nan 0.000 0.455 89 N N 2.188 121.058 118.700 0.283 0.000 2.824 89 N HA 0.123 4.863 4.740 -0.000 0.000 0.224 89 N C -1.974 173.659 175.510 0.205 0.000 1.418 89 N CA -0.329 52.852 53.050 0.219 0.000 0.743 89 N CB 0.480 39.056 38.487 0.148 0.000 1.395 89 N HN 0.510 nan 8.380 nan 0.000 0.548 90 E N 0.642 121.004 120.200 0.270 0.000 2.179 90 E HA 0.310 4.660 4.350 -0.000 0.000 0.275 90 E C 0.092 176.788 176.600 0.160 0.000 0.945 90 E CA -0.631 55.898 56.400 0.216 0.000 0.792 90 E CB 1.411 31.269 29.700 0.263 0.000 1.125 90 E HN 0.675 nan 8.360 nan 0.000 0.397 91 N N 0.774 119.542 118.700 0.113 0.000 2.476 91 N HA -0.001 4.739 4.740 -0.000 0.000 0.287 91 N C 0.831 176.396 175.510 0.092 0.000 1.262 91 N CA -0.427 52.685 53.050 0.103 0.000 0.980 91 N CB 0.154 38.696 38.487 0.091 0.000 1.163 91 N HN 0.451 nan 8.380 nan 0.000 0.592 92 Y N -0.949 119.339 120.300 -0.021 0.000 2.165 92 Y HA -0.243 4.306 4.550 -0.000 0.000 0.286 92 Y C 2.576 178.459 175.900 -0.029 0.000 1.155 92 Y CA 2.353 60.422 58.100 -0.052 0.000 1.164 92 Y CB -0.121 38.296 38.460 -0.071 0.000 0.978 92 Y HN 0.703 nan 8.280 nan 0.000 0.513 93 Q N 0.422 120.323 119.800 0.168 0.000 2.124 93 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 93 Q C 1.968 177.987 176.000 0.033 0.000 0.977 93 Q CA 2.094 57.957 55.803 0.100 0.000 0.850 93 Q CB -0.260 28.530 28.738 0.087 0.000 0.901 93 Q HN 0.603 nan 8.270 nan 0.000 0.429 94 Q N -0.599 119.221 119.800 0.035 0.000 2.123 94 Q HA -0.023 4.316 4.340 -0.000 0.000 0.199 94 Q C 2.082 178.096 176.000 0.023 0.000 0.966 94 Q CA 1.247 57.071 55.803 0.035 0.000 0.845 94 Q CB -0.012 28.764 28.738 0.063 0.000 0.907 94 Q HN 0.384 nan 8.270 nan 0.000 0.439 95 L N 0.688 121.891 121.223 -0.033 0.000 2.093 95 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 95 L C 2.511 179.330 176.870 -0.084 0.000 1.085 95 L CA 1.149 55.946 54.840 -0.073 0.000 0.755 95 L CB -0.412 41.486 42.059 -0.267 0.000 0.904 95 L HN 0.181 nan 8.230 nan 0.000 0.435 96 K N 0.318 120.630 120.400 -0.146 0.000 2.032 96 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 96 K C 2.024 178.622 176.600 -0.004 0.000 1.048 96 K CA 1.643 57.881 56.287 -0.082 0.000 0.927 96 K CB -0.062 32.418 32.500 -0.034 0.000 0.712 96 K HN 0.063 nan 8.250 nan 0.000 0.441 97 V N 1.417 121.336 119.914 0.008 0.000 2.287 97 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 97 V C 2.450 178.567 176.094 0.038 0.000 1.053 97 V CA 2.079 64.391 62.300 0.020 0.000 1.027 97 V CB -0.523 31.304 31.823 0.007 0.000 0.646 97 V HN 0.376 nan 8.190 nan 0.000 0.447 98 R N -0.664 119.864 120.500 0.045 0.000 2.096 98 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 98 R C 2.214 178.559 176.300 0.076 0.000 1.127 98 R CA 1.311 57.447 56.100 0.061 0.000 0.968 98 R CB -0.477 29.877 30.300 0.090 0.000 0.861 98 R HN 0.409 nan 8.270 nan 0.000 0.440 99 V N 1.245 121.212 119.914 0.089 0.000 2.358 99 V HA -0.212 3.907 4.120 -0.000 0.000 0.246 99 V C 1.926 178.065 176.094 0.074 0.000 1.047 99 V CA 1.771 64.121 62.300 0.084 0.000 1.035 99 V CB -0.361 31.523 31.823 0.101 0.000 0.658 99 V HN 0.351 nan 8.190 nan 0.000 0.452 100 E N -0.936 119.301 120.200 0.061 0.000 2.204 100 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 100 E C 2.152 178.779 176.600 0.046 0.000 0.989 100 E CA 1.000 57.429 56.400 0.048 0.000 0.824 100 E CB -0.233 29.489 29.700 0.038 0.000 0.756 100 E HN 0.728 nan 8.360 nan 0.000 0.477 101 H N 0.903 119.949 119.070 -0.040 0.000 2.357 101 H HA -0.100 4.455 4.556 -0.000 0.000 0.301 101 H C 1.945 177.232 175.328 -0.069 0.000 1.082 101 H CA 1.115 57.122 56.048 -0.068 0.000 1.342 101 H CB 0.444 30.159 29.762 -0.079 0.000 1.389 101 H HN 0.081 nan 8.280 nan 0.000 0.511 102 Q N 0.621 120.340 119.800 -0.135 0.000 2.096 102 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 102 Q C 2.492 178.452 176.000 -0.067 0.000 0.982 102 Q CA 1.817 57.537 55.803 -0.137 0.000 0.850 102 Q CB -0.322 28.392 28.738 -0.040 0.000 0.901 102 Q HN 0.710 nan 8.270 nan 0.000 0.422 103 M N -0.994 118.597 119.600 -0.016 0.000 2.428 103 M HA 0.216 4.696 4.480 -0.000 0.000 0.239 103 M C 0.011 176.275 176.300 -0.060 0.000 1.121 103 M CA 0.088 55.385 55.300 -0.005 0.000 1.019 103 M CB 0.286 32.912 32.600 0.043 0.000 1.485 103 M HN -0.246 nan 8.290 nan 0.000 0.484 104 D N 4.064 124.394 120.400 -0.116 0.000 2.425 104 D HA 0.104 4.744 4.640 -0.000 0.000 0.247 104 D C -1.534 174.653 176.300 -0.188 0.000 1.147 104 D CA -1.143 52.772 54.000 -0.141 0.000 0.879 104 D CB 1.537 42.233 40.800 -0.173 0.000 1.179 104 D HN 0.148 nan 8.370 nan 0.000 0.456 105 P HA -0.111 nan 4.420 nan 0.000 0.228 105 P C 0.486 177.608 177.300 -0.298 0.000 1.151 105 P CA 0.940 63.949 63.100 -0.152 0.000 0.770 105 P CB 0.310 31.962 31.700 -0.079 0.000 0.786 106 Q N -0.832 118.684 119.800 -0.473 0.000 2.246 106 Q HA 0.077 4.417 4.340 -0.000 0.000 0.202 106 Q C 0.519 175.688 176.000 -1.386 0.000 0.883 106 Q CA -0.314 54.848 55.803 -1.069 0.000 0.952 106 Q CB -0.132 28.143 28.738 -0.773 0.000 1.078 106 Q HN 0.119 nan 8.270 nan 0.000 0.493 107 N N 0.347 118.592 118.700 -0.759 0.000 2.421 107 N HA -0.053 4.687 4.740 -0.000 0.000 0.260 107 N C -0.145 175.116 175.510 -0.415 0.000 1.173 107 N CA 0.117 52.803 53.050 -0.606 0.000 0.960 107 N CB 0.154 38.350 38.487 -0.484 0.000 1.273 107 N HN 0.287 nan 8.380 nan 0.000 0.497 108 W N 2.844 124.128 121.300 -0.027 0.000 2.402 108 W HA -0.017 4.643 4.660 -0.000 0.000 0.286 108 W C 2.150 178.657 176.519 -0.021 0.000 1.221 108 W CA 0.399 57.734 57.345 -0.017 0.000 1.257 108 W CB -0.152 29.305 29.460 -0.005 0.000 1.120 108 W HN 0.615 nan 8.180 nan 0.000 0.551 109 A N 0.742 123.645 122.820 0.139 0.000 2.067 109 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 109 A C 1.640 179.245 177.584 0.034 0.000 1.158 109 A CA 1.362 53.446 52.037 0.078 0.000 0.661 109 A CB -0.581 18.452 19.000 0.055 0.000 0.801 109 A HN 0.213 nan 8.150 nan 0.000 0.452 110 N N 0.276 118.979 118.700 0.005 0.000 2.383 110 N HA 0.008 4.748 4.740 -0.000 0.000 0.192 110 N C -0.419 175.105 175.510 0.023 0.000 1.141 110 N CA 0.228 53.282 53.050 0.007 0.000 0.851 110 N CB -0.192 38.281 38.487 -0.023 0.000 0.976 110 N HN 0.453 nan 8.380 nan 0.000 0.465 111 N N 0.804 119.532 118.700 0.047 0.000 2.448 111 N HA 0.351 5.091 4.740 -0.000 0.000 0.279 111 N C -2.764 172.776 175.510 0.050 0.000 1.025 111 N CA -1.664 51.420 53.050 0.057 0.000 0.898 111 N CB 1.600 40.144 38.487 0.096 0.000 1.303 111 N HN -0.150 nan 8.380 nan 0.000 0.495 112 P HA 0.119 nan 4.420 nan 0.000 0.272 112 P C -0.548 176.758 177.300 0.011 0.000 1.230 112 P CA -0.303 62.807 63.100 0.018 0.000 0.788 112 P CB 0.543 32.248 31.700 0.008 0.000 0.949 113 K N 2.000 122.408 120.400 0.014 0.000 2.491 113 K HA 0.028 4.348 4.320 -0.000 0.000 0.279 113 K C 0.012 176.611 176.600 -0.001 0.000 1.026 113 K CA 0.076 56.374 56.287 0.019 0.000 1.070 113 K CB -0.263 32.250 32.500 0.023 0.000 0.887 113 K HN 0.326 nan 8.250 nan 0.000 0.481 114 I N 4.281 124.849 120.570 -0.003 0.000 2.779 114 I HA 0.081 4.250 4.170 -0.000 0.000 0.285 114 I C 0.680 176.717 176.117 -0.133 0.000 1.134 114 I CA -0.245 60.985 61.300 -0.116 0.000 1.398 114 I CB 0.677 38.571 38.000 -0.177 0.000 1.404 114 I HN 0.467 nan 8.210 nan 0.000 0.587 115 R N 4.873 125.226 120.500 -0.245 0.000 2.387 115 R HA 0.506 4.845 4.340 -0.000 0.000 0.314 115 R C -1.343 174.790 176.300 -0.279 0.000 0.958 115 R CA -0.617 55.401 56.100 -0.138 0.000 0.846 115 R CB 1.082 31.363 30.300 -0.032 0.000 1.147 115 R HN 0.340 nan 8.270 nan 0.000 0.447 116 F N 0.257 120.238 119.950 0.051 0.000 2.495 116 F HA 0.447 4.974 4.527 -0.000 0.000 0.327 116 F C 0.401 176.227 175.800 0.043 0.000 1.103 116 F CA -0.465 57.573 58.000 0.064 0.000 0.949 116 F CB 2.387 41.400 39.000 0.023 0.000 1.142 116 F HN 0.195 nan 8.300 nan 0.000 0.457 117 T N 2.967 117.676 114.554 0.258 0.000 2.937 117 T HA 0.485 4.835 4.350 -0.000 0.000 0.297 117 T C -0.561 174.091 174.700 -0.080 0.000 0.991 117 T CA -0.868 61.238 62.100 0.009 0.000 0.990 117 T CB 1.291 70.145 68.868 -0.024 0.000 0.991 117 T HN 0.437 nan 8.240 nan 0.000 0.440 118 R N 1.785 122.113 120.500 -0.288 0.000 2.514 118 R HA 0.631 4.970 4.340 -0.000 0.000 0.301 118 R C -1.238 174.789 176.300 -0.456 0.000 0.962 118 R CA -0.695 55.295 56.100 -0.184 0.000 0.882 118 R CB 1.386 31.651 30.300 -0.058 0.000 1.143 118 R HN 0.492 nan 8.270 nan 0.000 0.452 119 F N 2.072 122.048 119.950 0.043 0.000 2.403 119 F HA 0.347 4.874 4.527 -0.000 0.000 0.355 119 F C -0.185 175.641 175.800 0.044 0.000 1.119 119 F CA -0.989 57.030 58.000 0.032 0.000 1.007 119 F CB 1.630 40.645 39.000 0.024 0.000 1.194 119 F HN 0.045 nan 8.300 nan 0.000 0.443 120 V N 2.773 122.782 119.914 0.159 0.000 2.398 120 V HA 0.699 4.818 4.120 -0.000 0.000 0.286 120 V C 0.017 176.179 176.094 0.113 0.000 1.026 120 V CA -0.400 61.975 62.300 0.124 0.000 0.868 120 V CB 1.718 33.592 31.823 0.085 0.000 0.982 120 V HN 0.887 nan 8.190 nan 0.000 0.443 121 T N 0.641 115.259 114.554 0.106 0.000 2.812 121 T HA 0.452 4.801 4.350 -0.000 0.000 0.294 121 T C 0.015 174.752 174.700 0.062 0.000 1.159 121 T CA -0.648 61.502 62.100 0.084 0.000 1.008 121 T CB 1.647 70.570 68.868 0.091 0.000 1.289 121 T HN 0.647 nan 8.240 nan 0.000 0.514 122 N N -0.274 118.453 118.700 0.046 0.000 2.740 122 N HA -0.125 4.615 4.740 -0.000 0.000 0.248 122 N C -0.369 175.142 175.510 0.002 0.000 1.062 122 N CA 0.393 53.460 53.050 0.027 0.000 0.704 122 N CB -1.128 37.380 38.487 0.036 0.000 0.968 122 N HN 0.595 nan 8.380 nan 0.000 0.547 123 V N 1.301 121.219 119.914 0.006 0.000 2.521 123 V HA 0.199 4.318 4.120 -0.000 0.000 0.286 123 V C 1.067 177.137 176.094 -0.039 0.000 1.034 123 V CA 0.461 62.755 62.300 -0.011 0.000 1.045 123 V CB 1.234 33.059 31.823 0.003 0.000 0.974 123 V HN 0.394 nan 8.190 nan 0.000 0.480 124 T N 2.342 116.834 114.554 -0.103 0.000 2.886 124 T HA 0.862 5.212 4.350 -0.000 0.000 0.292 124 T C -0.638 174.034 174.700 -0.047 0.000 1.012 124 T CA -0.394 61.629 62.100 -0.128 0.000 0.982 124 T CB 2.039 70.720 68.868 -0.312 0.000 1.018 124 T HN 1.065 nan 8.240 nan 0.000 0.451 125 A N 1.471 124.380 122.820 0.149 0.000 2.498 125 A HA 1.034 5.353 4.320 -0.000 0.000 0.298 125 A C -0.726 177.055 177.584 0.328 0.000 1.075 125 A CA -0.792 51.414 52.037 0.282 0.000 0.714 125 A CB 1.581 20.647 19.000 0.111 0.000 1.299 125 A HN 1.918 nan 8.150 nan 0.000 0.407 126 A N 1.270 124.274 122.820 0.307 0.000 2.488 126 A HA 0.642 4.962 4.320 -0.000 0.000 0.295 126 A C -0.530 177.132 177.584 0.128 0.000 1.045 126 A CA -0.574 51.533 52.037 0.116 0.000 0.703 126 A CB 0.994 19.952 19.000 -0.070 0.000 1.271 126 A HN 0.892 nan 8.150 nan 0.000 0.400 127 K N 1.551 121.992 120.400 0.068 0.000 2.448 127 K HA 0.096 4.416 4.320 -0.000 0.000 0.278 127 K C -0.248 176.421 176.600 0.115 0.000 1.009 127 K CA 0.046 56.376 56.287 0.071 0.000 0.995 127 K CB 0.349 32.864 32.500 0.025 0.000 0.917 127 K HN 0.796 nan 8.250 nan 0.000 0.481 128 D N 2.504 122.996 120.400 0.153 0.000 2.443 128 D HA -0.026 4.614 4.640 -0.000 0.000 0.239 128 D C 0.692 177.038 176.300 0.076 0.000 1.136 128 D CA 0.013 54.129 54.000 0.194 0.000 0.879 128 D CB 0.846 41.750 40.800 0.173 0.000 1.195 128 D HN 0.322 nan 8.370 nan 0.000 0.443 129 K N 1.472 121.899 120.400 0.045 0.000 2.365 129 K HA 0.001 4.321 4.320 -0.000 0.000 0.199 129 K C 1.225 177.837 176.600 0.019 0.000 1.045 129 K CA 0.508 56.804 56.287 0.015 0.000 0.962 129 K CB 0.153 32.651 32.500 -0.004 0.000 0.759 129 K HN 0.282 nan 8.250 nan 0.000 0.469 130 S N -0.060 115.658 115.700 0.030 0.000 2.566 130 S HA 0.179 4.649 4.470 -0.000 0.000 0.234 130 S C 0.683 175.295 174.600 0.019 0.000 1.075 130 S CA -0.028 58.185 58.200 0.022 0.000 0.926 130 S CB 0.580 63.794 63.200 0.023 0.000 0.811 130 S HN 0.259 nan 8.310 nan 0.000 0.518 131 A N 3.013 125.848 122.820 0.026 0.000 2.511 131 A HA 0.530 4.850 4.320 -0.000 0.000 0.340 131 A C -1.955 175.636 177.584 0.012 0.000 1.396 131 A CA -1.532 50.514 52.037 0.014 0.000 0.887 131 A CB 0.521 19.526 19.000 0.008 0.000 1.145 131 A HN 0.160 nan 8.150 nan 0.000 0.497 132 P HA -0.140 nan 4.420 nan 0.000 0.226 132 P C 0.635 177.937 177.300 0.004 0.000 1.153 132 P CA 1.023 64.128 63.100 0.008 0.000 0.777 132 P CB 0.332 32.034 31.700 0.003 0.000 0.794 133 E N -0.701 119.499 120.200 -0.000 0.000 2.418 133 E HA 0.012 4.362 4.350 -0.000 0.000 0.197 133 E C 0.704 177.305 176.600 0.003 0.000 1.026 133 E CA 0.185 56.585 56.400 -0.000 0.000 0.862 133 E CB -0.022 29.676 29.700 -0.004 0.000 0.799 133 E HN 0.258 nan 8.360 nan 0.000 0.518 134 I N 2.132 122.696 120.570 -0.010 0.000 2.342 134 I HA 0.185 4.354 4.170 -0.000 0.000 0.291 134 I C -0.134 175.953 176.117 -0.050 0.000 1.010 134 I CA -0.263 61.010 61.300 -0.044 0.000 1.308 134 I CB 0.879 38.820 38.000 -0.098 0.000 1.400 134 I HN -0.023 nan 8.210 nan 0.000 0.488 135 L N 6.744 127.959 121.223 -0.013 0.000 2.305 135 L HA 0.380 4.720 4.340 -0.000 0.000 0.284 135 L C -0.431 176.466 176.870 0.045 0.000 1.013 135 L CA -0.768 54.101 54.840 0.048 0.000 0.819 135 L CB 1.085 43.201 42.059 0.095 0.000 1.227 135 L HN 0.487 nan 8.230 nan 0.000 0.417 136 H N 1.906 121.084 119.070 0.179 0.000 2.646 136 H HA 0.497 5.053 4.556 -0.000 0.000 0.325 136 H C -0.542 175.056 175.328 0.450 0.000 1.075 136 H CA -0.099 56.107 56.048 0.263 0.000 1.421 136 H CB 1.459 31.255 29.762 0.058 0.000 1.461 136 H HN 0.214 nan 8.280 nan 0.000 0.525 137 V N 3.945 124.209 119.914 0.582 0.000 2.760 137 V HA 0.418 4.537 4.120 -0.000 0.000 0.309 137 V C -0.424 175.853 176.094 0.306 0.000 1.077 137 V CA -0.954 61.596 62.300 0.417 0.000 0.910 137 V CB 2.014 34.056 31.823 0.365 0.000 1.008 137 V HN 0.731 nan 8.190 nan 0.000 0.424 138 R N 2.885 123.386 120.500 0.002 0.000 2.513 138 R HA 0.796 5.136 4.340 -0.000 0.000 0.301 138 R C -0.883 175.388 176.300 -0.048 0.000 0.968 138 R CA -0.099 55.953 56.100 -0.080 0.000 0.872 138 R CB 1.996 32.027 30.300 -0.448 0.000 1.177 138 R HN 0.933 nan 8.270 nan 0.000 0.444 139 S N 2.738 118.467 115.700 0.049 0.000 2.541 139 S HA 0.502 4.972 4.470 -0.000 0.000 0.271 139 S C -1.372 173.281 174.600 0.088 0.000 1.133 139 S CA -1.162 57.075 58.200 0.062 0.000 0.876 139 S CB 1.719 64.976 63.200 0.095 0.000 1.105 139 S HN 0.618 nan 8.310 nan 0.000 0.470 140 N N 0.723 119.475 118.700 0.087 0.000 2.456 140 N HA 0.722 5.461 4.740 -0.000 0.000 0.296 140 N C -1.296 174.292 175.510 0.131 0.000 1.102 140 N CA -0.539 52.576 53.050 0.108 0.000 0.924 140 N CB 1.477 40.024 38.487 0.101 0.000 1.186 140 N HN 0.722 nan 8.380 nan 0.000 0.492 141 L N 1.802 123.115 121.223 0.149 0.000 2.410 141 L HA 0.622 4.962 4.340 -0.000 0.000 0.270 141 L C -1.330 175.637 176.870 0.161 0.000 0.983 141 L CA -0.433 54.505 54.840 0.164 0.000 0.822 141 L CB 1.291 43.445 42.059 0.159 0.000 1.285 141 L HN 0.484 nan 8.230 nan 0.000 0.409 142 I N 5.744 126.420 120.570 0.177 0.000 2.354 142 I HA 0.424 4.594 4.170 -0.000 0.000 0.292 142 I C -0.887 175.391 176.117 0.268 0.000 0.989 142 I CA -0.549 60.788 61.300 0.062 0.000 1.188 142 I CB 1.784 39.748 38.000 -0.061 0.000 1.342 142 I HN 0.515 nan 8.210 nan 0.000 0.457 143 L N 6.749 128.108 121.223 0.226 0.000 2.349 143 L HA 0.456 4.796 4.340 -0.000 0.000 0.278 143 L C -0.795 176.329 176.870 0.422 0.000 0.996 143 L CA -0.485 54.564 54.840 0.348 0.000 0.825 143 L CB 1.192 43.428 42.059 0.294 0.000 1.243 143 L HN 0.615 nan 8.230 nan 0.000 0.412 144 H N 6.125 125.386 119.070 0.319 0.000 2.476 144 H HA 0.399 4.954 4.556 -0.000 0.000 0.328 144 H C -1.408 174.025 175.328 0.175 0.000 1.073 144 H CA -0.684 55.504 56.048 0.232 0.000 1.229 144 H CB 1.383 31.301 29.762 0.261 0.000 1.432 144 H HN 0.672 nan 8.280 nan 0.000 0.477 145 R N 3.913 124.307 120.500 -0.176 0.000 2.439 145 R HA 0.616 4.956 4.340 -0.000 0.000 0.310 145 R C -1.790 174.251 176.300 -0.431 0.000 0.955 145 R CA -0.719 55.202 56.100 -0.300 0.000 0.853 145 R CB 1.109 31.348 30.300 -0.102 0.000 1.171 145 R HN 0.644 nan 8.270 nan 0.000 0.449 146 A N 5.072 127.663 122.820 -0.381 0.000 2.371 146 A HA 0.744 5.064 4.320 -0.000 0.000 0.311 146 A C -1.026 176.438 177.584 -0.199 0.000 1.068 146 A CA -0.879 51.009 52.037 -0.249 0.000 0.744 146 A CB 1.158 20.102 19.000 -0.094 0.000 1.239 146 A HN 0.954 nan 8.150 nan 0.000 0.435 147 R N 1.443 121.853 120.500 -0.151 0.000 2.716 147 R HA 0.658 4.998 4.340 -0.000 0.000 0.271 147 R C -0.745 175.505 176.300 -0.083 0.000 1.028 147 R CA -1.003 55.027 56.100 -0.117 0.000 0.883 147 R CB 0.662 30.881 30.300 -0.135 0.000 1.250 147 R HN 0.542 nan 8.270 nan 0.000 0.465 148 R N 1.120 121.585 120.500 -0.058 0.000 3.422 148 R HA -0.255 4.085 4.340 -0.000 0.000 0.267 148 R C -0.404 175.875 176.300 -0.035 0.000 1.074 148 R CA 1.463 57.537 56.100 -0.044 0.000 0.718 148 R CB -2.079 28.187 30.300 -0.056 0.000 1.157 148 R HN 1.131 nan 8.270 nan 0.000 0.440 149 E N -2.483 117.700 120.200 -0.027 0.000 4.625 149 E HA -0.332 4.018 4.350 -0.000 0.000 0.165 149 E C 0.269 176.862 176.600 -0.012 0.000 1.173 149 E CA 2.059 58.450 56.400 -0.014 0.000 2.452 149 E CB -1.159 28.535 29.700 -0.010 0.000 1.745 149 E HN 0.674 nan 8.360 nan 0.000 0.486 150 N N 0.505 119.194 118.700 -0.018 0.000 2.232 150 N HA 0.084 4.824 4.740 -0.000 0.000 0.240 150 N C -0.569 174.932 175.510 -0.015 0.000 1.307 150 N CA -0.088 52.956 53.050 -0.009 0.000 0.859 150 N CB 0.522 39.009 38.487 0.000 0.000 1.260 150 N HN 0.223 nan 8.380 nan 0.000 0.501 151 Q N 1.099 120.872 119.800 -0.045 0.000 2.296 151 Q HA 0.520 4.860 4.340 -0.000 0.000 0.257 151 Q C -1.382 174.567 176.000 -0.085 0.000 0.942 151 Q CA -0.483 55.281 55.803 -0.066 0.000 0.939 151 Q CB 1.006 29.654 28.738 -0.149 0.000 1.198 151 Q HN 0.062 nan 8.270 nan 0.000 0.429 152 V N 4.525 124.403 119.914 -0.062 0.000 2.623 152 V HA 0.413 4.532 4.120 -0.000 0.000 0.304 152 V C -1.062 174.964 176.094 -0.114 0.000 1.054 152 V CA -0.865 61.352 62.300 -0.139 0.000 0.882 152 V CB 2.138 33.910 31.823 -0.085 0.000 1.002 152 V HN 0.832 nan 8.190 nan 0.000 0.424 153 D N 3.075 123.366 120.400 -0.183 0.000 2.646 153 D HA 0.610 5.250 4.640 -0.000 0.000 0.245 153 D C -1.034 175.105 176.300 -0.268 0.000 1.099 153 D CA -0.238 53.636 54.000 -0.211 0.000 0.849 153 D CB 2.951 43.650 40.800 -0.169 0.000 1.448 153 D HN 0.269 nan 8.370 nan 0.000 0.489 154 V N 2.394 122.120 119.914 -0.314 0.000 2.487 154 V HA 0.461 4.581 4.120 -0.000 0.000 0.298 154 V C -0.633 175.248 176.094 -0.354 0.000 1.028 154 V CA -0.743 61.432 62.300 -0.208 0.000 0.860 154 V CB 1.030 32.808 31.823 -0.075 0.000 0.991 154 V HN 0.339 nan 8.190 nan 0.000 0.427 155 F N 3.688 123.606 119.950 -0.053 0.000 2.458 155 F HA 0.729 5.256 4.527 -0.000 0.000 0.330 155 F C -0.500 175.235 175.800 -0.109 0.000 1.082 155 F CA -0.749 57.330 58.000 0.132 0.000 0.995 155 F CB 1.602 40.732 39.000 0.216 0.000 1.170 155 F HN 0.340 nan 8.300 nan 0.000 0.478 156 Y N 1.160 121.674 120.300 0.357 0.000 2.373 156 Y HA 0.727 5.277 4.550 -0.000 0.000 0.336 156 Y C -0.233 175.671 175.900 0.007 0.000 0.979 156 Y CA -1.073 57.108 58.100 0.135 0.000 1.080 156 Y CB 1.981 40.450 38.460 0.015 0.000 1.190 156 Y HN 0.765 nan 8.280 nan 0.000 0.446 157 A N 1.229 124.161 122.820 0.187 0.000 2.604 157 A HA 0.812 5.132 4.320 -0.000 0.000 0.295 157 A C -1.225 176.421 177.584 0.105 0.000 1.067 157 A CA -0.844 51.255 52.037 0.103 0.000 0.683 157 A CB 1.360 20.488 19.000 0.213 0.000 1.281 157 A HN 0.489 nan 8.150 nan 0.000 0.407 158 T N 1.844 116.443 114.554 0.075 0.000 2.758 158 T HA 0.519 4.869 4.350 -0.000 0.000 0.285 158 T C -0.301 174.461 174.700 0.104 0.000 0.981 158 T CA -0.200 61.956 62.100 0.094 0.000 0.965 158 T CB 0.567 69.492 68.868 0.096 0.000 0.927 158 T HN 0.539 nan 8.240 nan 0.000 0.448 159 R N 2.564 123.137 120.500 0.123 0.000 2.229 159 R HA 0.362 4.702 4.340 -0.000 0.000 0.328 159 R C -0.031 176.385 176.300 0.193 0.000 1.009 159 R CA -0.332 55.850 56.100 0.137 0.000 0.864 159 R CB 0.715 31.108 30.300 0.155 0.000 1.085 159 R HN 0.584 nan 8.270 nan 0.000 0.453 160 E N 2.678 123.025 120.200 0.245 0.000 2.063 160 E HA 0.171 4.521 4.350 -0.000 0.000 0.265 160 E C -0.875 175.905 176.600 0.300 0.000 0.919 160 E CA -0.521 56.072 56.400 0.322 0.000 0.756 160 E CB 1.076 31.031 29.700 0.425 0.000 1.120 160 E HN 0.402 nan 8.360 nan 0.000 0.414 161 D N 2.435 123.022 120.400 0.311 0.000 2.269 161 D HA 0.325 4.965 4.640 -0.000 0.000 0.244 161 D C -0.347 176.093 176.300 0.234 0.000 0.992 161 D CA -0.577 53.562 54.000 0.231 0.000 0.894 161 D CB 1.583 42.583 40.800 0.334 0.000 1.248 161 D HN 0.107 nan 8.370 nan 0.000 0.468 162 K N 0.960 121.389 120.400 0.049 0.000 2.323 162 K HA 0.428 4.748 4.320 -0.000 0.000 0.259 162 K C -0.946 175.606 176.600 -0.080 0.000 0.947 162 K CA -0.743 55.540 56.287 -0.006 0.000 0.819 162 K CB 1.797 34.247 32.500 -0.083 0.000 1.109 162 K HN 0.293 nan 8.250 nan 0.000 0.429 163 W N 1.862 123.144 121.300 -0.030 0.000 2.647 163 W HA 0.447 5.106 4.660 -0.000 0.000 0.353 163 W C -0.136 176.354 176.519 -0.048 0.000 1.080 163 W CA -0.574 56.762 57.345 -0.015 0.000 1.208 163 W CB 1.373 30.842 29.460 0.015 0.000 1.396 163 W HN 0.291 nan 8.180 nan 0.000 0.573 164 K N 2.263 122.783 120.400 0.200 0.000 2.397 164 K HA 0.488 4.807 4.320 -0.000 0.000 0.253 164 K C -0.311 176.338 176.600 0.080 0.000 0.932 164 K CA -0.766 55.572 56.287 0.085 0.000 0.795 164 K CB 1.153 33.665 32.500 0.020 0.000 1.159 164 K HN 0.504 nan 8.250 nan 0.000 0.424 165 R N 3.408 123.934 120.500 0.042 0.000 2.491 165 R HA 0.225 4.565 4.340 -0.000 0.000 0.283 165 R C 0.087 176.386 176.300 -0.002 0.000 1.072 165 R CA -0.296 55.812 56.100 0.014 0.000 1.048 165 R CB 0.380 30.679 30.300 -0.000 0.000 0.983 165 R HN 0.427 nan 8.270 nan 0.000 0.450 166 I N 1.797 122.359 120.570 -0.013 0.000 2.460 166 I HA 0.138 4.308 4.170 -0.000 0.000 0.298 166 I C 0.962 177.063 176.117 -0.026 0.000 0.989 166 I CA -0.729 60.557 61.300 -0.023 0.000 1.173 166 I CB 1.138 39.120 38.000 -0.030 0.000 1.338 166 I HN 0.687 nan 8.210 nan 0.000 0.456 167 E N 3.019 123.203 120.200 -0.025 0.000 2.558 167 E HA 0.370 4.719 4.350 -0.000 0.000 0.255 167 E C 1.174 177.758 176.600 -0.027 0.000 0.968 167 E CA 0.525 56.910 56.400 -0.025 0.000 0.939 167 E CB -0.244 29.442 29.700 -0.024 0.000 0.921 167 E HN 1.160 nan 8.360 nan 0.000 0.477 168 G N 1.018 109.801 108.800 -0.027 0.000 2.259 168 G HA2 0.164 4.124 3.960 -0.000 0.000 0.217 168 G HA3 0.164 4.124 3.960 -0.000 0.000 0.217 168 G C 1.482 176.360 174.900 -0.036 0.000 1.001 168 G CA 1.098 46.180 45.100 -0.030 0.000 0.627 168 G HN 2.287 nan 8.290 nan 0.000 0.501 169 G N -0.845 107.932 108.800 -0.039 0.000 2.255 169 G HA2 0.313 4.272 3.960 -0.000 0.000 0.196 169 G HA3 0.313 4.272 3.960 -0.000 0.000 0.196 169 G C 1.429 176.292 174.900 -0.062 0.000 0.998 169 G CA 0.963 46.035 45.100 -0.047 0.000 0.656 169 G HN 2.034 nan 8.290 nan 0.000 0.490 170 G N -0.195 108.563 108.800 -0.069 0.000 2.667 170 G HA2 0.539 4.499 3.960 -0.000 0.000 0.250 170 G HA3 0.539 4.499 3.960 -0.000 0.000 0.250 170 G C -0.197 174.660 174.900 -0.072 0.000 1.212 170 G CA 0.028 45.069 45.100 -0.099 0.000 0.874 170 G HN 0.828 nan 8.290 nan 0.000 0.561 171 I N -0.081 120.438 120.570 -0.085 0.000 2.534 171 I HA 0.357 4.526 4.170 -0.000 0.000 0.288 171 I C -0.413 175.811 176.117 0.179 0.000 1.077 171 I CA -0.607 60.714 61.300 0.034 0.000 1.051 171 I CB 2.446 40.438 38.000 -0.014 0.000 1.234 171 I HN 0.304 nan 8.210 nan 0.000 0.425 172 K N 4.799 125.349 120.400 0.251 0.000 2.375 172 K HA 0.539 4.859 4.320 -0.000 0.000 0.249 172 K C -1.203 175.403 176.600 0.010 0.000 0.942 172 K CA -1.086 55.301 56.287 0.167 0.000 0.806 172 K CB 3.037 35.531 32.500 -0.009 0.000 1.227 172 K HN 0.312 nan 8.250 nan 0.000 0.430 173 L N 3.550 124.486 121.223 -0.479 0.000 2.418 173 L HA 0.038 4.378 4.340 -0.000 0.000 0.274 173 L C 0.653 177.267 176.870 -0.427 0.000 1.135 173 L CA 0.462 54.738 54.840 -0.940 0.000 0.870 173 L CB 1.228 42.617 42.059 -1.116 0.000 1.154 173 L HN 0.630 nan 8.230 nan 0.000 0.462 174 V N 4.030 123.747 119.914 -0.327 0.000 2.949 174 V HA 0.303 4.422 4.120 -0.000 0.000 0.245 174 V C 0.461 176.483 176.094 -0.119 0.000 1.086 174 V CA 0.711 62.914 62.300 -0.162 0.000 1.097 174 V CB 0.121 31.887 31.823 -0.096 0.000 0.762 174 V HN 0.916 nan 8.190 nan 0.000 0.470 175 E N 0.517 120.629 120.200 -0.147 0.000 2.304 175 E HA 0.471 4.821 4.350 -0.000 0.000 0.277 175 E C -1.017 175.541 176.600 -0.070 0.000 0.898 175 E CA -0.811 55.556 56.400 -0.056 0.000 0.764 175 E CB 1.862 31.565 29.700 0.006 0.000 1.216 175 E HN 0.416 nan 8.360 nan 0.000 0.419 176 R N 4.436 124.912 120.500 -0.040 0.000 2.561 176 R HA 0.479 4.819 4.340 -0.000 0.000 0.297 176 R C -1.929 174.364 176.300 -0.011 0.000 0.969 176 R CA -0.534 55.534 56.100 -0.053 0.000 0.879 176 R CB 1.024 31.223 30.300 -0.169 0.000 1.178 176 R HN 0.444 nan 8.270 nan 0.000 0.445 177 F N 4.948 124.860 119.950 -0.064 0.000 2.529 177 F HA 0.555 5.081 4.527 -0.000 0.000 0.320 177 F C -1.583 174.218 175.800 0.001 0.000 1.118 177 F CA -0.646 57.334 58.000 -0.034 0.000 0.915 177 F CB 1.767 40.788 39.000 0.034 0.000 1.161 177 F HN 0.181 nan 8.300 nan 0.000 0.445 178 V N 5.015 124.477 119.914 -0.754 0.000 2.483 178 V HA 0.257 4.377 4.120 -0.000 0.000 0.297 178 V C -1.120 174.517 176.094 -0.762 0.000 1.027 178 V CA -0.777 61.211 62.300 -0.520 0.000 0.855 178 V CB 1.646 33.360 31.823 -0.181 0.000 0.995 178 V HN 0.668 nan 8.190 nan 0.000 0.424 179 D N 3.605 123.720 120.400 -0.476 0.000 2.456 179 D HA 0.129 4.769 4.640 -0.000 0.000 0.219 179 D C -0.551 175.728 176.300 -0.034 0.000 1.126 179 D CA -0.335 53.541 54.000 -0.207 0.000 0.890 179 D CB 0.382 41.211 40.800 0.049 0.000 1.025 179 D HN 0.457 nan 8.370 nan 0.000 0.511 180 Y N 5.255 125.514 120.300 -0.067 0.000 2.544 180 Y HA 0.143 4.693 4.550 -0.000 0.000 0.330 180 Y C -1.147 174.782 175.900 0.048 0.000 1.136 180 Y CA -1.405 56.706 58.100 0.017 0.000 1.417 180 Y CB 1.117 39.608 38.460 0.052 0.000 1.229 180 Y HN 0.368 nan 8.280 nan 0.000 0.532 181 P HA -0.091 nan 4.420 nan 0.000 0.225 181 P C -0.830 176.400 177.300 -0.116 0.000 1.156 181 P CA 1.008 63.965 63.100 -0.238 0.000 0.787 181 P CB 0.381 31.927 31.700 -0.257 0.000 0.802 182 E N 0.282 120.446 120.200 -0.060 0.000 2.109 182 E HA 0.182 4.532 4.350 -0.000 0.000 0.278 182 E C 0.878 177.597 176.600 0.199 0.000 0.954 182 E CA -0.524 55.940 56.400 0.106 0.000 0.779 182 E CB 1.430 31.241 29.700 0.185 0.000 1.093 182 E HN -0.180 nan 8.360 nan 0.000 0.401 183 R N 3.669 124.237 120.500 0.113 0.000 2.081 183 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 183 R C 0.444 176.806 176.300 0.102 0.000 1.131 183 R CA 1.505 57.668 56.100 0.106 0.000 0.960 183 R CB 0.144 30.482 30.300 0.064 0.000 0.856 183 R HN 0.555 nan 8.270 nan 0.000 0.436 184 I N 2.330 122.950 120.570 0.084 0.000 2.502 184 I HA 0.334 4.504 4.170 -0.000 0.000 0.276 184 I C -2.274 173.885 176.117 0.070 0.000 1.057 184 I CA -2.474 58.862 61.300 0.061 0.000 1.163 184 I CB 1.636 39.654 38.000 0.030 0.000 1.288 184 I HN -0.024 nan 8.210 nan 0.000 0.479 185 P HA 0.040 nan 4.420 nan 0.000 0.268 185 P C -0.480 176.827 177.300 0.012 0.000 1.205 185 P CA -0.144 63.016 63.100 0.100 0.000 0.771 185 P CB 0.507 32.269 31.700 0.104 0.000 0.858 186 Q N 1.274 121.059 119.800 -0.026 0.000 2.640 186 Q HA 0.139 4.479 4.340 -0.000 0.000 0.389 186 Q C 0.147 176.049 176.000 -0.164 0.000 1.012 186 Q CA 0.146 55.893 55.803 -0.094 0.000 1.060 186 Q CB -0.193 28.498 28.738 -0.077 0.000 1.332 186 Q HN 0.526 nan 8.270 nan 0.000 0.418 187 T N -4.248 110.223 114.554 -0.138 0.000 3.231 187 T HA 0.163 4.513 4.350 -0.000 0.000 0.292 187 T C 0.673 175.449 174.700 0.126 0.000 1.001 187 T CA -0.257 61.785 62.100 -0.096 0.000 0.920 187 T CB 0.020 68.740 68.868 -0.247 0.000 1.140 187 T HN 0.470 nan 8.240 nan 0.000 0.525 188 H N 1.081 120.152 119.070 0.002 0.000 4.923 188 H HA -0.236 4.320 4.556 -0.000 0.000 0.073 188 H C 0.243 175.590 175.328 0.032 0.000 0.574 188 H CA 2.279 58.337 56.048 0.017 0.000 1.046 188 H CB -1.676 28.098 29.762 0.018 0.000 0.465 188 H HN 0.739 nan 8.280 nan 0.000 0.757 189 N N 0.148 118.974 118.700 0.210 0.000 3.116 189 N HA 0.410 5.149 4.740 -0.000 0.000 0.244 189 N C -0.923 174.706 175.510 0.199 0.000 1.485 189 N CA -0.572 52.556 53.050 0.131 0.000 0.884 189 N CB 1.053 39.590 38.487 0.084 0.000 1.415 189 N HN 0.144 nan 8.380 nan 0.000 0.524 190 L N -0.066 121.201 121.223 0.073 0.000 3.154 190 L HA 0.503 4.842 4.340 -0.000 0.000 0.266 190 L C -0.575 176.231 176.870 -0.107 0.000 1.300 190 L CA -0.432 54.415 54.840 0.012 0.000 1.028 190 L CB 0.090 42.102 42.059 -0.079 0.000 1.412 190 L HN 0.623 nan 8.230 nan 0.000 0.564 191 L N 1.637 122.808 121.223 -0.086 0.000 2.533 191 L HA 0.259 4.599 4.340 -0.000 0.000 0.239 191 L C -0.330 176.416 176.870 -0.206 0.000 1.376 191 L CA -0.001 54.760 54.840 -0.132 0.000 1.240 191 L CB -0.064 41.940 42.059 -0.092 0.000 1.487 191 L HN 0.153 nan 8.230 nan 0.000 0.419 192 V N -2.401 117.340 119.914 -0.288 0.000 2.876 192 V HA 0.528 4.648 4.120 -0.000 0.000 0.312 192 V C -0.339 175.488 176.094 -0.444 0.000 1.085 192 V CA -0.983 61.075 62.300 -0.405 0.000 0.945 192 V CB 1.608 33.142 31.823 -0.480 0.000 1.017 192 V HN 0.168 nan 8.190 nan 0.000 0.428 193 F N 3.713 123.427 119.950 -0.393 0.000 2.434 193 F HA 0.522 5.049 4.527 -0.000 0.000 0.358 193 F C 0.647 176.297 175.800 -0.251 0.000 1.136 193 F CA -0.351 57.392 58.000 -0.428 0.000 1.157 193 F CB 0.701 39.233 39.000 -0.779 0.000 1.167 193 F HN 0.388 nan 8.300 nan 0.000 0.539 194 L N 0.000 121.258 121.223 0.058 0.000 2.949 194 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 194 L CA 0.000 54.877 54.840 0.063 0.000 0.813 194 L CB 0.000 42.083 42.059 0.039 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502