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 3mwq_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASVSGRSGR SGKETAAAKF ERQHMDSSTS DATA SEQUENCE AASSSNYcNQ MMKSRNLTKD RcKPVNTFVH ESLADVQAVc SQKNVAcKNG DATA SEQUENCE QTNcYQSYST MSITDcRETG SSKYPNcAYK TTQANKHIIV AcEGNPYVPV DATA SEQUENCE HFDASV 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 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 2.373 122.586 120.200 0.022 0.000 2.290 2 E HA 0.154 4.500 4.350 -0.007 0.000 0.277 2 E C -0.252 176.368 176.600 0.034 0.000 1.035 2 E CA -0.241 56.176 56.400 0.028 0.000 0.873 2 E CB 0.686 30.403 29.700 0.027 0.000 1.029 2 E HN 0.603 nan 8.360 nan 0.000 0.419 3 T N 1.226 115.803 114.554 0.038 0.000 2.828 3 T HA 0.324 4.670 4.350 -0.007 0.000 0.290 3 T C 1.255 175.990 174.700 0.058 0.000 1.019 3 T CA -0.173 61.952 62.100 0.042 0.000 1.031 3 T CB 1.572 70.463 68.868 0.038 0.000 1.001 3 T HN 0.478 nan 8.240 nan 0.000 0.531 4 A N 1.296 124.151 122.820 0.059 0.000 1.908 4 A HA 0.134 4.451 4.320 -0.007 0.000 0.218 4 A C 2.664 180.317 177.584 0.116 0.000 1.181 4 A CA 1.953 54.041 52.037 0.084 0.000 0.627 4 A CB -1.582 17.457 19.000 0.066 0.000 0.818 4 A HN 1.261 nan 8.150 nan 0.000 0.445 5 A N -0.173 122.695 122.820 0.080 0.000 1.877 5 A HA 0.146 4.462 4.320 -0.007 0.000 0.216 5 A C 2.521 180.195 177.584 0.149 0.000 1.186 5 A CA 2.182 54.273 52.037 0.089 0.000 0.620 5 A CB -1.057 17.964 19.000 0.034 0.000 0.822 5 A HN 1.100 nan 8.150 nan 0.000 0.443 6 A N -0.371 122.511 122.820 0.104 0.000 1.933 6 A HA -0.165 4.151 4.320 -0.007 0.000 0.218 6 A C 2.134 179.778 177.584 0.101 0.000 1.175 6 A CA 1.991 54.084 52.037 0.093 0.000 0.628 6 A CB -0.445 18.590 19.000 0.058 0.000 0.814 6 A HN 0.563 nan 8.150 nan 0.000 0.444 7 K N -1.452 119.013 120.400 0.108 0.000 2.057 7 K HA -0.163 4.153 4.320 -0.007 0.000 0.207 7 K C 1.796 178.464 176.600 0.114 0.000 1.049 7 K CA 1.619 57.959 56.287 0.088 0.000 0.931 7 K CB -0.335 32.221 32.500 0.092 0.000 0.714 7 K HN 0.419 nan 8.250 nan 0.000 0.440 8 F N 2.307 122.302 119.950 0.074 0.000 2.126 8 F HA -0.183 4.340 4.527 -0.008 0.000 0.299 8 F C 1.826 177.686 175.800 0.099 0.000 1.096 8 F CA 1.735 59.818 58.000 0.140 0.000 1.255 8 F CB -0.004 39.075 39.000 0.131 0.000 0.997 8 F HN 0.134 nan 8.300 nan 0.000 0.479 9 E N -0.035 120.292 120.200 0.213 0.000 2.077 9 E HA -0.280 4.066 4.350 -0.007 0.000 0.193 9 E C 2.332 178.916 176.600 -0.027 0.000 0.989 9 E CA 1.334 57.793 56.400 0.098 0.000 0.800 9 E CB -0.354 29.425 29.700 0.132 0.000 0.746 9 E HN 0.433 nan 8.360 nan 0.000 0.452 10 R N 1.024 121.506 120.500 -0.030 0.000 2.075 10 R HA -0.151 4.185 4.340 -0.007 0.000 0.232 10 R C 2.137 178.362 176.300 -0.126 0.000 1.126 10 R CA 1.496 57.564 56.100 -0.053 0.000 0.963 10 R CB 0.076 30.354 30.300 -0.037 0.000 0.858 10 R HN 0.182 nan 8.270 nan 0.000 0.435 11 Q N -1.538 118.082 119.800 -0.300 0.000 2.269 11 Q HA -0.058 4.278 4.340 -0.007 0.000 0.201 11 Q C 0.785 176.145 176.000 -1.067 0.000 0.946 11 Q CA 0.783 56.193 55.803 -0.655 0.000 0.877 11 Q CB 0.511 28.762 28.738 -0.811 0.000 0.963 11 Q HN 0.574 nan 8.270 nan 0.000 0.472 12 H N -2.178 116.578 119.070 -0.524 0.000 3.535 12 H HA 0.253 4.804 4.556 -0.007 0.000 0.260 12 H C -0.044 175.061 175.328 -0.372 0.000 1.173 12 H CA -0.016 55.611 56.048 -0.702 0.000 1.168 12 H CB 0.995 30.090 29.762 -1.112 0.000 1.568 12 H HN 0.075 nan 8.280 nan 0.000 0.602 13 M N 1.469 121.007 119.600 -0.104 0.000 2.205 13 M HA 0.230 4.706 4.480 -0.007 0.000 0.344 13 M C -0.596 175.727 176.300 0.040 0.000 1.085 13 M CA -0.291 55.011 55.300 0.003 0.000 1.001 13 M CB 1.719 34.346 32.600 0.043 0.000 1.626 13 M HN -0.040 nan 8.290 nan 0.000 0.442 14 D N 1.243 121.638 120.400 -0.009 0.000 2.405 14 D HA 0.340 4.976 4.640 -0.007 0.000 0.264 14 D C 0.091 176.417 176.300 0.042 0.000 1.240 14 D CA -0.023 53.959 54.000 -0.030 0.000 0.893 14 D CB 0.870 41.605 40.800 -0.109 0.000 1.198 14 D HN 0.423 nan 8.370 nan 0.000 0.514 15 S N -0.105 115.626 115.700 0.052 0.000 2.496 15 S HA -0.046 4.421 4.470 -0.007 0.000 0.224 15 S C 1.901 176.545 174.600 0.074 0.000 0.996 15 S CA 0.103 58.346 58.200 0.072 0.000 0.927 15 S CB 0.261 63.493 63.200 0.054 0.000 0.774 15 S HN 0.375 nan 8.310 nan 0.000 0.524 16 S N 1.526 117.263 115.700 0.062 0.000 2.399 16 S HA -0.060 4.406 4.470 -0.007 0.000 0.231 16 S C 1.249 175.887 174.600 0.063 0.000 1.022 16 S CA 1.261 59.489 58.200 0.047 0.000 0.983 16 S CB -0.238 62.976 63.200 0.023 0.000 0.803 16 S HN 0.800 nan 8.310 nan 0.000 0.480 17 T N -0.778 113.850 114.554 0.123 0.000 2.863 17 T HA 0.496 4.843 4.350 -0.007 0.000 0.285 17 T C 0.760 175.503 174.700 0.072 0.000 1.009 17 T CA -0.299 61.851 62.100 0.083 0.000 0.989 17 T CB 1.959 70.876 68.868 0.082 0.000 1.004 17 T HN 0.031 nan 8.240 nan 0.000 0.455 18 S N 1.039 116.704 115.700 -0.058 0.000 2.527 18 S HA 0.550 5.016 4.470 -0.007 0.000 0.222 18 S C 0.781 175.212 174.600 -0.282 0.000 0.985 18 S CA -0.033 58.122 58.200 -0.076 0.000 0.921 18 S CB -0.417 62.750 63.200 -0.055 0.000 0.772 18 S HN 1.606 nan 8.310 nan 0.000 0.529 19 A N 0.039 122.503 122.820 -0.593 0.000 2.569 19 A HA 0.710 5.026 4.320 -0.007 0.000 0.292 19 A C -0.759 176.344 177.584 -0.800 0.000 1.032 19 A CA -0.496 51.030 52.037 -0.853 0.000 0.669 19 A CB -0.016 18.756 19.000 -0.381 0.000 1.290 19 A HN 0.992 nan 8.150 nan 0.000 0.422 20 A N 0.642 122.972 122.820 -0.817 0.000 2.450 20 A HA 0.557 4.873 4.320 -0.007 0.000 0.255 20 A C 1.052 178.459 177.584 -0.295 0.000 1.096 20 A CA 0.501 52.152 52.037 -0.643 0.000 0.778 20 A CB -0.237 18.299 19.000 -0.774 0.000 1.031 20 A HN 2.079 nan 8.150 nan 0.000 0.494 21 S N 0.678 116.284 115.700 -0.157 0.000 2.666 21 S HA 0.346 4.812 4.470 -0.007 0.000 0.239 21 S C 0.415 174.997 174.600 -0.030 0.000 1.031 21 S CA 0.379 58.528 58.200 -0.086 0.000 1.015 21 S CB -0.095 63.063 63.200 -0.070 0.000 0.981 21 S HN 1.028 nan 8.310 nan 0.000 0.547 22 S N 1.253 116.957 115.700 0.007 0.000 2.526 22 S HA 0.526 4.992 4.470 -0.007 0.000 0.293 22 S C 0.818 175.458 174.600 0.067 0.000 1.092 22 S CA 0.040 58.265 58.200 0.042 0.000 0.980 22 S CB 1.788 65.026 63.200 0.063 0.000 1.048 22 S HN 0.396 nan 8.310 nan 0.000 0.483 23 S N 3.239 118.970 115.700 0.053 0.000 2.555 23 S HA 0.048 4.514 4.470 -0.007 0.000 0.230 23 S C 0.766 175.420 174.600 0.090 0.000 0.978 23 S CA 0.391 58.630 58.200 0.065 0.000 0.934 23 S CB -0.385 62.842 63.200 0.045 0.000 0.766 23 S HN 0.697 nan 8.310 nan 0.000 0.533 24 N N 0.259 119.011 118.700 0.086 0.000 2.236 24 N HA 0.162 4.898 4.740 -0.007 0.000 0.196 24 N C 0.724 176.281 175.510 0.077 0.000 1.114 24 N CA -0.008 53.086 53.050 0.073 0.000 0.859 24 N CB -0.250 38.259 38.487 0.036 0.000 0.982 24 N HN 0.577 nan 8.380 nan 0.000 0.493 25 Y N 1.269 121.560 120.300 -0.015 0.000 2.081 25 Y HA -0.336 4.210 4.550 -0.007 0.000 0.280 25 Y C 2.296 178.155 175.900 -0.068 0.000 1.163 25 Y CA 1.806 59.877 58.100 -0.049 0.000 1.135 25 Y CB -0.376 38.061 38.460 -0.038 0.000 0.970 25 Y HN 0.044 nan 8.280 nan 0.000 0.498 26 c N 0.914 119.619 118.600 0.176 0.000 2.429 26 c HA -0.191 4.375 4.570 -0.007 0.000 0.277 26 c C 2.490 176.536 174.090 -0.074 0.000 1.262 26 c CA 1.248 57.603 56.329 0.044 0.000 1.733 26 c CB -1.443 41.162 42.510 0.158 0.000 2.010 26 c HN 0.651 nan 8.230 nan 0.000 0.483 27 N N 0.916 119.658 118.700 0.071 0.000 2.061 27 N HA -0.178 4.558 4.740 -0.007 0.000 0.193 27 N C 1.751 177.245 175.510 -0.027 0.000 1.030 27 N CA 1.580 54.693 53.050 0.105 0.000 0.856 27 N CB -0.553 37.992 38.487 0.097 0.000 1.023 27 N HN 0.682 nan 8.380 nan 0.000 0.424 28 Q N -0.619 119.110 119.800 -0.118 0.000 2.049 28 Q HA 0.086 4.422 4.340 -0.007 0.000 0.198 28 Q C 1.951 177.790 176.000 -0.269 0.000 0.971 28 Q CA 0.823 56.519 55.803 -0.178 0.000 0.833 28 Q CB -0.021 28.596 28.738 -0.202 0.000 0.896 28 Q HN 0.273 nan 8.270 nan 0.000 0.434 29 M N -0.050 119.279 119.600 -0.452 0.000 2.132 29 M HA -0.062 4.415 4.480 -0.007 0.000 0.263 29 M C 2.087 178.222 176.300 -0.275 0.000 1.065 29 M CA 1.265 56.220 55.300 -0.575 0.000 1.122 29 M CB -0.576 31.306 32.600 -1.196 0.000 1.365 29 M HN 0.305 nan 8.290 nan 0.000 0.411 30 M N -0.232 119.244 119.600 -0.207 0.000 2.202 30 M HA -0.185 4.291 4.480 -0.007 0.000 0.262 30 M C 2.032 178.282 176.300 -0.084 0.000 1.063 30 M CA 1.458 56.661 55.300 -0.162 0.000 1.097 30 M CB -1.276 31.022 32.600 -0.504 0.000 1.382 30 M HN 0.107 nan 8.290 nan 0.000 0.413 31 K N 0.999 121.350 120.400 -0.082 0.000 2.021 31 K HA -0.037 4.279 4.320 -0.007 0.000 0.205 31 K C 2.072 178.633 176.600 -0.065 0.000 1.047 31 K CA 1.940 58.197 56.287 -0.049 0.000 0.943 31 K CB -0.455 32.017 32.500 -0.045 0.000 0.725 31 K HN 0.341 nan 8.250 nan 0.000 0.439 32 S N 0.158 115.795 115.700 -0.104 0.000 2.399 32 S HA -0.066 4.400 4.470 -0.007 0.000 0.231 32 S C 1.573 176.123 174.600 -0.082 0.000 1.022 32 S CA 0.578 58.717 58.200 -0.101 0.000 0.983 32 S CB -0.266 62.849 63.200 -0.142 0.000 0.803 32 S HN 0.158 nan 8.310 nan 0.000 0.480 33 R N 1.436 121.889 120.500 -0.078 0.000 2.320 33 R HA 0.259 4.595 4.340 -0.007 0.000 0.211 33 R C -0.110 176.168 176.300 -0.036 0.000 0.931 33 R CA 0.074 56.146 56.100 -0.045 0.000 1.071 33 R CB -1.127 29.177 30.300 0.007 0.000 1.025 33 R HN 0.409 nan 8.270 nan 0.000 0.495 34 N N -0.112 118.570 118.700 -0.030 0.000 2.776 34 N HA -0.145 4.591 4.740 -0.007 0.000 0.250 34 N C -0.082 175.426 175.510 -0.005 0.000 1.112 34 N CA 0.426 53.469 53.050 -0.012 0.000 0.733 34 N CB -1.213 37.268 38.487 -0.010 0.000 1.097 34 N HN 0.097 nan 8.380 nan 0.000 0.558 35 L N -0.265 120.951 121.223 -0.013 0.000 2.592 35 L HA 0.196 4.532 4.340 -0.007 0.000 0.227 35 L C 1.810 178.716 176.870 0.059 0.000 1.127 35 L CA 1.492 56.325 54.840 -0.012 0.000 0.884 35 L CB -0.287 41.728 42.059 -0.074 0.000 1.065 35 L HN 0.435 nan 8.230 nan 0.000 0.457 36 T N -6.153 108.453 114.554 0.085 0.000 3.393 36 T HA 0.135 4.481 4.350 -0.007 0.000 0.298 36 T C 1.359 176.172 174.700 0.190 0.000 1.004 36 T CA -0.369 61.829 62.100 0.163 0.000 0.956 36 T CB 0.179 69.143 68.868 0.160 0.000 1.182 36 T HN 0.032 nan 8.240 nan 0.000 0.497 37 K N 1.112 121.599 120.400 0.145 0.000 2.062 37 K HA -0.022 4.294 4.320 -0.007 0.000 0.205 37 K C 0.719 177.468 176.600 0.248 0.000 1.051 37 K CA 1.615 57.989 56.287 0.146 0.000 0.941 37 K CB 0.182 32.728 32.500 0.076 0.000 0.719 37 K HN 0.180 nan 8.250 nan 0.000 0.440 38 D N -0.586 119.922 120.400 0.181 0.000 2.449 38 D HA 0.062 4.698 4.640 -0.007 0.000 0.210 38 D C -0.232 175.991 176.300 -0.128 0.000 1.094 38 D CA 0.148 54.186 54.000 0.063 0.000 0.846 38 D CB 0.666 41.471 40.800 0.009 0.000 1.003 38 D HN 0.267 nan 8.370 nan 0.000 0.504 39 R N -1.547 118.979 120.500 0.043 0.000 2.765 39 R HA 0.353 4.689 4.340 -0.007 0.000 0.277 39 R C -1.545 174.880 176.300 0.208 0.000 1.028 39 R CA -0.725 55.352 56.100 -0.037 0.000 0.860 39 R CB 0.012 30.262 30.300 -0.083 0.000 1.270 39 R HN -0.162 nan 8.270 nan 0.000 0.484 40 c N 2.245 120.981 118.600 0.225 0.000 2.492 40 c HA 0.206 4.772 4.570 -0.007 0.000 0.362 40 c C 0.652 174.851 174.090 0.182 0.000 1.207 40 c CA -0.247 56.218 56.329 0.226 0.000 1.626 40 c CB -0.912 41.675 42.510 0.128 0.000 2.239 40 c HN 0.689 nan 8.230 nan 0.000 0.547 41 K N 4.806 125.329 120.400 0.205 0.000 2.453 41 K HA -0.001 4.315 4.320 -0.007 0.000 0.280 41 K C -1.495 175.248 176.600 0.239 0.000 1.045 41 K CA -0.554 55.826 56.287 0.154 0.000 1.059 41 K CB 0.678 33.226 32.500 0.081 0.000 0.901 41 K HN 0.345 nan 8.250 nan 0.000 0.475 42 P HA -0.133 nan 4.420 nan 0.000 0.215 42 P C -0.475 176.947 177.300 0.202 0.000 1.157 42 P CA 0.672 63.858 63.100 0.143 0.000 0.863 42 P CB 0.322 32.068 31.700 0.076 0.000 0.787 43 V N -1.074 118.920 119.914 0.134 0.000 2.841 43 V HA 0.532 4.648 4.120 -0.007 0.000 0.310 43 V C -0.732 175.360 176.094 -0.003 0.000 1.090 43 V CA -0.535 61.819 62.300 0.090 0.000 0.930 43 V CB 2.094 33.956 31.823 0.065 0.000 1.014 43 V HN -0.040 nan 8.190 nan 0.000 0.425 44 N N 0.825 119.471 118.700 -0.091 0.000 2.504 44 N HA 0.599 5.335 4.740 -0.007 0.000 0.268 44 N C -1.349 173.938 175.510 -0.372 0.000 1.184 44 N CA -0.295 52.596 53.050 -0.265 0.000 0.875 44 N CB 2.464 40.695 38.487 -0.427 0.000 1.630 44 N HN 0.622 nan 8.380 nan 0.000 0.486 45 T N 2.105 116.337 114.554 -0.538 0.000 2.807 45 T HA 0.541 4.887 4.350 -0.007 0.000 0.279 45 T C -1.146 173.097 174.700 -0.761 0.000 0.993 45 T CA -0.187 61.545 62.100 -0.613 0.000 0.970 45 T CB 0.254 68.597 68.868 -0.875 0.000 0.950 45 T HN 0.241 nan 8.240 nan 0.000 0.441 46 F N 1.692 121.466 119.950 -0.292 0.000 2.443 46 F HA 0.553 5.076 4.527 -0.006 0.000 0.335 46 F C 0.074 175.645 175.800 -0.381 0.000 1.104 46 F CA -1.036 56.776 58.000 -0.314 0.000 1.013 46 F CB 1.431 40.303 39.000 -0.213 0.000 1.136 46 F HN 0.175 nan 8.300 nan 0.000 0.470 47 V N 3.538 123.366 119.914 -0.142 0.000 2.370 47 V HA 0.195 4.311 4.120 -0.007 0.000 0.279 47 V C 0.024 176.019 176.094 -0.165 0.000 1.029 47 V CA -0.784 61.461 62.300 -0.091 0.000 0.870 47 V CB 0.748 32.615 31.823 0.072 0.000 0.984 47 V HN 0.639 nan 8.190 nan 0.000 0.451 48 H N 4.483 123.590 119.070 0.061 0.000 2.553 48 H HA 0.450 5.002 4.556 -0.006 0.000 0.222 48 H C -0.194 175.154 175.328 0.033 0.000 1.779 48 H CA -0.144 55.925 56.048 0.034 0.000 1.241 48 H CB 0.279 30.034 29.762 -0.011 0.000 1.647 48 H HN 0.651 nan 8.280 nan 0.000 0.523 49 E N 0.612 120.878 120.200 0.111 0.000 2.433 49 E HA 0.198 4.544 4.350 -0.007 0.000 0.273 49 E C -0.036 176.609 176.600 0.074 0.000 0.950 49 E CA -0.809 55.642 56.400 0.086 0.000 0.796 49 E CB 1.769 31.515 29.700 0.078 0.000 1.330 49 E HN 0.353 nan 8.360 nan 0.000 0.455 50 S N 0.080 115.814 115.700 0.057 0.000 2.584 50 S HA 0.021 4.487 4.470 -0.007 0.000 0.270 50 S C 1.172 175.809 174.600 0.061 0.000 1.346 50 S CA -0.492 57.739 58.200 0.051 0.000 1.018 50 S CB 0.563 63.783 63.200 0.034 0.000 0.899 50 S HN 0.530 nan 8.310 nan 0.000 0.542 51 L N 2.372 123.631 121.223 0.062 0.000 2.083 51 L HA 0.046 4.382 4.340 -0.007 0.000 0.209 51 L C 2.593 179.492 176.870 0.050 0.000 1.083 51 L CA 2.335 57.219 54.840 0.074 0.000 0.752 51 L CB -1.646 40.454 42.059 0.069 0.000 0.899 51 L HN 0.959 nan 8.230 nan 0.000 0.433 52 A N -0.750 122.089 122.820 0.032 0.000 1.883 52 A HA -0.250 4.066 4.320 -0.007 0.000 0.217 52 A C 2.023 179.612 177.584 0.009 0.000 1.186 52 A CA 2.029 54.075 52.037 0.015 0.000 0.624 52 A CB -0.910 18.096 19.000 0.010 0.000 0.822 52 A HN 0.514 nan 8.150 nan 0.000 0.444 53 D N -0.539 119.872 120.400 0.018 0.000 2.117 53 D HA -0.087 4.549 4.640 -0.007 0.000 0.197 53 D C 2.034 178.346 176.300 0.019 0.000 0.987 53 D CA 1.389 55.398 54.000 0.015 0.000 0.829 53 D CB -0.284 40.530 40.800 0.024 0.000 0.961 53 D HN 0.229 nan 8.370 nan 0.000 0.460 54 V N 0.534 120.475 119.914 0.045 0.000 2.379 54 V HA -0.201 3.915 4.120 -0.007 0.000 0.245 54 V C 2.360 178.446 176.094 -0.014 0.000 1.044 54 V CA 1.359 63.694 62.300 0.057 0.000 1.036 54 V CB -0.511 31.407 31.823 0.158 0.000 0.664 54 V HN 0.168 nan 8.190 nan 0.000 0.453 55 Q N 0.188 119.974 119.800 -0.023 0.000 2.135 55 Q HA -0.184 4.152 4.340 -0.007 0.000 0.204 55 Q C 2.371 178.318 176.000 -0.088 0.000 0.981 55 Q CA 1.742 57.499 55.803 -0.077 0.000 0.856 55 Q CB -0.457 28.254 28.738 -0.045 0.000 0.902 55 Q HN 0.672 nan 8.270 nan 0.000 0.425 56 A N 0.336 123.123 122.820 -0.056 0.000 2.024 56 A HA -0.136 4.180 4.320 -0.007 0.000 0.220 56 A C 2.240 179.765 177.584 -0.098 0.000 1.164 56 A CA 1.147 53.148 52.037 -0.059 0.000 0.643 56 A CB -0.527 18.451 19.000 -0.037 0.000 0.806 56 A HN 0.231 nan 8.150 nan 0.000 0.451 57 V N -0.923 118.927 119.914 -0.107 0.000 2.594 57 V HA -0.302 3.814 4.120 -0.007 0.000 0.253 57 V C 2.325 178.288 176.094 -0.218 0.000 1.069 57 V CA 1.734 63.951 62.300 -0.139 0.000 1.082 57 V CB -1.224 30.546 31.823 -0.088 0.000 0.680 57 V HN 0.713 nan 8.190 nan 0.000 0.469 58 c N -0.043 118.380 118.600 -0.294 0.000 2.430 58 c HA -0.047 4.519 4.570 -0.007 0.000 0.288 58 c C 2.472 176.161 174.090 -0.668 0.000 1.448 58 c CA 1.099 57.081 56.329 -0.577 0.000 1.784 58 c CB -1.354 40.892 42.510 -0.440 0.000 1.776 58 c HN 0.573 nan 8.230 nan 0.000 0.547 59 S N -0.687 114.817 115.700 -0.326 0.000 2.578 59 S HA 0.097 4.563 4.470 -0.007 0.000 0.231 59 S C 0.887 175.440 174.600 -0.077 0.000 0.994 59 S CA -0.111 57.984 58.200 -0.175 0.000 0.956 59 S CB 0.241 63.413 63.200 -0.047 0.000 0.870 59 S HN 0.694 nan 8.310 nan 0.000 0.494 60 Q N 1.417 121.110 119.800 -0.178 0.000 3.014 60 Q HA 0.306 4.642 4.340 -0.007 0.000 0.208 60 Q C 0.213 176.111 176.000 -0.170 0.000 1.154 60 Q CA -0.546 55.003 55.803 -0.423 0.000 0.459 60 Q CB 0.180 28.370 28.738 -0.913 0.000 5.395 60 Q HN 0.057 nan 8.270 nan 0.000 0.328 61 K N 2.479 122.656 120.400 -0.371 0.000 2.363 61 K HA 0.005 4.321 4.320 -0.007 0.000 0.289 61 K C -0.526 176.104 176.600 0.051 0.000 1.063 61 K CA 0.085 56.364 56.287 -0.013 0.000 0.967 61 K CB -0.005 32.492 32.500 -0.003 0.000 0.987 61 K HN 0.402 nan 8.250 nan 0.000 0.473 62 N N 3.896 122.647 118.700 0.085 0.000 2.475 62 N HA 0.066 4.802 4.740 -0.007 0.000 0.267 62 N C -0.736 174.671 175.510 -0.171 0.000 1.169 62 N CA -0.303 52.656 53.050 -0.153 0.000 0.947 62 N CB 0.702 39.163 38.487 -0.044 0.000 1.061 62 N HN 0.356 nan 8.380 nan 0.000 0.466 63 V N 0.486 120.237 119.914 -0.271 0.000 3.078 63 V HA 0.757 4.873 4.120 -0.007 0.000 0.311 63 V C -0.131 175.852 176.094 -0.185 0.000 1.138 63 V CA -1.241 60.956 62.300 -0.172 0.000 1.007 63 V CB 1.058 32.801 31.823 -0.133 0.000 1.045 63 V HN 0.687 nan 8.190 nan 0.000 0.432 64 A N 1.575 124.323 122.820 -0.120 0.000 2.488 64 A HA 0.490 4.806 4.320 -0.007 0.000 0.249 64 A C 0.517 178.045 177.584 -0.094 0.000 1.083 64 A CA 0.001 51.978 52.037 -0.100 0.000 0.768 64 A CB -0.458 18.503 19.000 -0.065 0.000 1.017 64 A HN 1.219 nan 8.150 nan 0.000 0.496 65 c N 2.249 120.796 118.600 -0.089 0.000 2.657 65 c HA 0.160 4.726 4.570 -0.007 0.000 0.404 65 c C 2.026 176.093 174.090 -0.038 0.000 1.291 65 c CA -0.457 55.836 56.329 -0.060 0.000 2.218 65 c CB 0.212 42.686 42.510 -0.059 0.000 2.687 65 c HN 1.037 nan 8.230 nan 0.000 0.634 66 K N 1.645 122.038 120.400 -0.011 0.000 2.152 66 K HA -0.170 4.146 4.320 -0.007 0.000 0.206 66 K C 1.467 178.059 176.600 -0.013 0.000 1.048 66 K CA 1.850 58.136 56.287 -0.002 0.000 0.933 66 K CB -0.145 32.372 32.500 0.028 0.000 0.721 66 K HN 0.776 nan 8.250 nan 0.000 0.447 67 N N -0.534 118.148 118.700 -0.031 0.000 2.398 67 N HA -0.009 4.727 4.740 -0.007 0.000 0.188 67 N C 0.978 176.465 175.510 -0.038 0.000 1.122 67 N CA 1.014 54.039 53.050 -0.040 0.000 0.866 67 N CB 0.587 39.032 38.487 -0.070 0.000 0.970 67 N HN 0.234 nan 8.380 nan 0.000 0.462 68 G N -1.141 107.637 108.800 -0.037 0.000 2.194 68 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.236 68 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.236 68 G C -0.099 174.777 174.900 -0.039 0.000 0.987 68 G CA -0.018 45.061 45.100 -0.034 0.000 0.635 68 G HN 0.381 nan 8.290 nan 0.000 0.520 69 Q N 0.337 120.109 119.800 -0.047 0.000 2.492 69 Q HA 0.435 4.771 4.340 -0.007 0.000 0.238 69 Q C 1.653 177.618 176.000 -0.058 0.000 1.045 69 Q CA 1.031 56.807 55.803 -0.045 0.000 0.934 69 Q CB 0.814 29.523 28.738 -0.047 0.000 1.276 69 Q HN 0.611 nan 8.270 nan 0.000 0.521 70 T N -3.098 111.425 114.554 -0.053 0.000 3.054 70 T HA 0.043 4.389 4.350 -0.007 0.000 0.255 70 T C 0.535 175.158 174.700 -0.128 0.000 1.035 70 T CA 0.082 62.133 62.100 -0.081 0.000 0.941 70 T CB -0.430 68.408 68.868 -0.050 0.000 1.026 70 T HN 0.674 nan 8.240 nan 0.000 0.533 71 N N 0.286 118.937 118.700 -0.082 0.000 2.455 71 N HA 0.313 5.049 4.740 -0.007 0.000 0.258 71 N C -0.370 175.035 175.510 -0.175 0.000 1.158 71 N CA -0.619 52.414 53.050 -0.027 0.000 0.893 71 N CB -0.268 38.307 38.487 0.147 0.000 1.173 71 N HN 0.192 nan 8.380 nan 0.000 0.503 72 c N 0.290 118.631 118.600 -0.431 0.000 2.397 72 c HA 0.539 5.105 4.570 -0.007 0.000 0.343 72 c C -0.903 172.711 174.090 -0.793 0.000 1.188 72 c CA -0.497 55.595 56.329 -0.394 0.000 1.992 72 c CB -0.030 42.360 42.510 -0.200 0.000 2.358 72 c HN 0.452 nan 8.230 nan 0.000 0.518 73 Y N 0.605 120.843 120.300 -0.103 0.000 2.433 73 Y HA 0.461 5.007 4.550 -0.006 0.000 0.337 73 Y C -0.135 175.670 175.900 -0.158 0.000 1.026 73 Y CA -0.454 57.573 58.100 -0.121 0.000 1.037 73 Y CB 1.163 39.552 38.460 -0.118 0.000 1.245 73 Y HN 0.614 nan 8.280 nan 0.000 0.443 74 Q N 2.364 122.137 119.800 -0.045 0.000 2.271 74 Q HA 0.495 4.831 4.340 -0.007 0.000 0.258 74 Q C -0.511 175.413 176.000 -0.127 0.000 0.936 74 Q CA -0.839 54.914 55.803 -0.084 0.000 0.909 74 Q CB 1.275 29.957 28.738 -0.094 0.000 1.253 74 Q HN 0.809 nan 8.270 nan 0.000 0.440 75 S N 3.201 118.874 115.700 -0.045 0.000 2.549 75 S HA 0.022 4.488 4.470 -0.007 0.000 0.286 75 S C 0.416 175.073 174.600 0.095 0.000 1.314 75 S CA -0.305 57.878 58.200 -0.029 0.000 1.062 75 S CB 0.333 63.568 63.200 0.058 0.000 0.865 75 S HN 0.659 nan 8.310 nan 0.000 0.498 76 Y N 2.196 122.576 120.300 0.133 0.000 2.242 76 Y HA 0.040 4.585 4.550 -0.008 0.000 0.291 76 Y C 1.609 177.645 175.900 0.227 0.000 1.137 76 Y CA 0.416 58.595 58.100 0.133 0.000 1.181 76 Y CB -0.679 37.819 38.460 0.063 0.000 0.989 76 Y HN 0.589 nan 8.280 nan 0.000 0.527 77 S N -0.468 115.408 115.700 0.293 0.000 2.651 77 S HA 0.369 4.835 4.470 -0.007 0.000 0.291 77 S C 0.225 174.762 174.600 -0.105 0.000 1.141 77 S CA -0.749 57.525 58.200 0.123 0.000 1.027 77 S CB 1.341 64.583 63.200 0.070 0.000 1.043 77 S HN 0.295 nan 8.310 nan 0.000 0.530 78 T N 0.145 114.501 114.554 -0.331 0.000 2.899 78 T HA 0.593 4.939 4.350 -0.007 0.000 0.295 78 T C -0.208 174.407 174.700 -0.143 0.000 1.033 78 T CA -0.480 61.365 62.100 -0.425 0.000 1.084 78 T CB -0.009 68.644 68.868 -0.358 0.000 0.979 78 T HN 0.492 nan 8.240 nan 0.000 0.532 79 M N 1.749 121.302 119.600 -0.079 0.000 2.591 79 M HA 0.386 4.863 4.480 -0.007 0.000 0.306 79 M C 0.160 176.477 176.300 0.029 0.000 1.190 79 M CA -0.948 54.354 55.300 0.002 0.000 0.889 79 M CB 2.577 35.205 32.600 0.047 0.000 1.728 79 M HN 0.745 nan 8.290 nan 0.000 0.458 80 S N 2.993 118.727 115.700 0.056 0.000 2.488 80 S HA 0.555 5.021 4.470 -0.007 0.000 0.278 80 S C -0.633 174.066 174.600 0.165 0.000 1.259 80 S CA -0.595 57.656 58.200 0.084 0.000 1.061 80 S CB -0.319 62.922 63.200 0.070 0.000 0.910 80 S HN 0.547 nan 8.310 nan 0.000 0.491 81 I N 1.885 122.544 120.570 0.148 0.000 3.042 81 I HA 0.725 4.891 4.170 -0.007 0.000 0.310 81 I C -0.891 175.311 176.117 0.143 0.000 1.117 81 I CA -0.761 60.624 61.300 0.142 0.000 1.003 81 I CB 2.533 40.583 38.000 0.084 0.000 1.228 81 I HN 0.341 nan 8.210 nan 0.000 0.443 82 T N 2.029 116.651 114.554 0.113 0.000 2.840 82 T HA 0.373 4.719 4.350 -0.007 0.000 0.287 82 T C -1.131 173.617 174.700 0.079 0.000 0.991 82 T CA -0.444 61.711 62.100 0.090 0.000 0.964 82 T CB 1.116 70.026 68.868 0.071 0.000 0.954 82 T HN 0.513 nan 8.240 nan 0.000 0.438 83 D N 1.843 122.275 120.400 0.053 0.000 2.210 83 D HA 0.388 5.024 4.640 -0.007 0.000 0.249 83 D C -0.385 175.967 176.300 0.087 0.000 1.078 83 D CA -0.260 53.761 54.000 0.033 0.000 0.875 83 D CB 1.224 42.044 40.800 0.033 0.000 1.175 83 D HN 0.486 nan 8.370 nan 0.000 0.440 84 c N 2.511 121.155 118.600 0.073 0.000 2.322 84 c HA 0.573 5.139 4.570 -0.007 0.000 0.324 84 c C 0.475 174.679 174.090 0.191 0.000 1.284 84 c CA -0.846 55.560 56.329 0.128 0.000 1.606 84 c CB 0.386 42.898 42.510 0.004 0.000 2.251 84 c HN 0.500 nan 8.230 nan 0.000 0.502 85 R N 2.257 122.922 120.500 0.275 0.000 2.502 85 R HA 0.313 4.649 4.340 -0.007 0.000 0.300 85 R C -0.318 176.112 176.300 0.217 0.000 0.984 85 R CA -0.267 55.974 56.100 0.235 0.000 0.882 85 R CB 1.004 31.376 30.300 0.121 0.000 1.180 85 R HN 0.920 nan 8.270 nan 0.000 0.444 86 E N 2.672 122.932 120.200 0.098 0.000 2.529 86 E HA -0.043 4.303 4.350 -0.007 0.000 0.259 86 E C -0.324 176.190 176.600 -0.143 0.000 0.966 86 E CA 0.255 56.479 56.400 -0.293 0.000 0.937 86 E CB 0.709 30.231 29.700 -0.297 0.000 0.923 86 E HN 0.632 nan 8.360 nan 0.000 0.468 87 T N 1.154 115.603 114.554 -0.174 0.000 2.828 87 T HA 0.255 4.601 4.350 -0.007 0.000 0.290 87 T C 1.274 175.929 174.700 -0.074 0.000 1.019 87 T CA -0.356 61.695 62.100 -0.081 0.000 1.031 87 T CB 1.523 70.353 68.868 -0.063 0.000 1.001 87 T HN 0.508 nan 8.240 nan 0.000 0.531 88 G N 0.251 109.027 108.800 -0.040 0.000 2.443 88 G HA2 -0.118 3.838 3.960 -0.007 0.000 0.219 88 G HA3 -0.118 3.838 3.960 -0.007 0.000 0.219 88 G C 1.559 176.439 174.900 -0.033 0.000 1.131 88 G CA 0.625 45.707 45.100 -0.031 0.000 0.775 88 G HN 0.929 nan 8.290 nan 0.000 0.547 89 S N -0.408 115.271 115.700 -0.037 0.000 2.558 89 S HA 0.240 4.706 4.470 -0.007 0.000 0.217 89 S C 1.187 175.760 174.600 -0.044 0.000 0.975 89 S CA 0.323 58.504 58.200 -0.032 0.000 0.912 89 S CB 0.092 63.277 63.200 -0.024 0.000 0.776 89 S HN 0.203 nan 8.310 nan 0.000 0.526 90 S N 2.029 117.686 115.700 -0.072 0.000 2.537 90 S HA 0.266 4.732 4.470 -0.007 0.000 0.286 90 S C -0.387 174.182 174.600 -0.052 0.000 1.299 90 S CA -0.295 57.847 58.200 -0.097 0.000 1.067 90 S CB 0.213 63.294 63.200 -0.198 0.000 0.864 90 S HN 0.566 nan 8.310 nan 0.000 0.494 91 K N 4.494 124.876 120.400 -0.029 0.000 2.601 91 K HA 0.182 4.499 4.320 -0.007 0.000 0.249 91 K C -1.289 175.342 176.600 0.051 0.000 0.966 91 K CA -0.769 55.529 56.287 0.019 0.000 0.827 91 K CB 0.873 33.382 32.500 0.015 0.000 1.178 91 K HN 0.740 nan 8.250 nan 0.000 0.437 92 Y N 5.404 125.688 120.300 -0.027 0.000 2.904 92 Y HA -0.028 4.518 4.550 -0.007 0.000 0.336 92 Y C -1.627 174.268 175.900 -0.008 0.000 1.263 92 Y CA -0.262 57.831 58.100 -0.012 0.000 1.547 92 Y CB 0.885 39.342 38.460 -0.005 0.000 1.272 92 Y HN 0.588 nan 8.280 nan 0.000 0.596 93 P HA 0.029 nan 4.420 nan 0.000 0.251 93 P C -0.479 176.590 177.300 -0.385 0.000 1.223 93 P CA 0.589 63.105 63.100 -0.974 0.000 0.796 93 P CB 0.334 31.536 31.700 -0.830 0.000 1.068 94 N N 0.461 119.047 118.700 -0.189 0.000 3.210 94 N HA 0.023 4.759 4.740 -0.007 0.000 0.314 94 N C -0.425 175.047 175.510 -0.064 0.000 1.291 94 N CA 0.005 52.996 53.050 -0.100 0.000 1.202 94 N CB -1.157 37.290 38.487 -0.067 0.000 1.475 94 N HN 0.134 nan 8.380 nan 0.000 0.554 95 c N 1.105 119.678 118.600 -0.045 0.000 2.590 95 c HA 0.388 4.954 4.570 -0.007 0.000 0.411 95 c C 1.222 175.271 174.090 -0.069 0.000 1.420 95 c CA -1.000 55.303 56.329 -0.044 0.000 1.643 95 c CB -1.475 41.103 42.510 0.115 0.000 2.528 95 c HN 0.513 nan 8.230 nan 0.000 0.606 96 A N 3.755 126.418 122.820 -0.261 0.000 2.350 96 A HA 0.855 5.171 4.320 -0.007 0.000 0.324 96 A C -1.207 176.140 177.584 -0.395 0.000 1.118 96 A CA -0.382 51.555 52.037 -0.166 0.000 0.783 96 A CB 0.722 19.668 19.000 -0.090 0.000 1.236 96 A HN 0.811 nan 8.150 nan 0.000 0.457 97 Y N 0.365 120.683 120.300 0.030 0.000 2.512 97 Y HA 0.490 5.037 4.550 -0.006 0.000 0.348 97 Y C 0.182 176.111 175.900 0.048 0.000 0.990 97 Y CA -0.678 57.448 58.100 0.044 0.000 1.033 97 Y CB 2.250 40.747 38.460 0.061 0.000 1.259 97 Y HN 0.706 nan 8.280 nan 0.000 0.461 98 K N 1.452 121.972 120.400 0.200 0.000 2.201 98 K HA 0.436 4.752 4.320 -0.007 0.000 0.278 98 K C -0.954 175.743 176.600 0.161 0.000 1.027 98 K CA -0.251 56.120 56.287 0.139 0.000 0.909 98 K CB 0.761 33.315 32.500 0.090 0.000 1.062 98 K HN 0.709 nan 8.250 nan 0.000 0.465 99 T N 3.066 117.700 114.554 0.133 0.000 2.767 99 T HA 0.238 4.584 4.350 -0.007 0.000 0.288 99 T C -0.834 173.909 174.700 0.071 0.000 0.963 99 T CA -0.297 61.878 62.100 0.126 0.000 1.019 99 T CB 1.298 70.247 68.868 0.135 0.000 0.923 99 T HN 0.522 nan 8.240 nan 0.000 0.468 100 T N 4.646 119.235 114.554 0.059 0.000 2.890 100 T HA 0.311 4.657 4.350 -0.007 0.000 0.295 100 T C -0.470 174.237 174.700 0.011 0.000 0.993 100 T CA -0.756 61.363 62.100 0.032 0.000 0.979 100 T CB 1.442 70.335 68.868 0.041 0.000 0.967 100 T HN 0.347 nan 8.240 nan 0.000 0.441 101 Q N 1.792 121.581 119.800 -0.017 0.000 2.261 101 Q HA 0.766 5.102 4.340 -0.007 0.000 0.252 101 Q C -0.534 175.460 176.000 -0.010 0.000 0.915 101 Q CA -0.299 55.484 55.803 -0.034 0.000 0.915 101 Q CB 1.937 30.625 28.738 -0.083 0.000 1.204 101 Q HN 0.894 nan 8.270 nan 0.000 0.421 102 A N 3.481 126.304 122.820 0.005 0.000 2.602 102 A HA 0.600 4.916 4.320 -0.007 0.000 0.290 102 A C -1.221 176.372 177.584 0.014 0.000 1.114 102 A CA -0.800 51.245 52.037 0.012 0.000 0.683 102 A CB 1.454 20.470 19.000 0.027 0.000 1.281 102 A HN 0.764 nan 8.150 nan 0.000 0.416 103 N N 1.201 119.904 118.700 0.005 0.000 2.483 103 N HA 0.440 5.176 4.740 -0.007 0.000 0.267 103 N C -1.368 174.128 175.510 -0.024 0.000 0.998 103 N CA -0.298 52.746 53.050 -0.009 0.000 0.918 103 N CB 1.692 40.164 38.487 -0.025 0.000 1.215 103 N HN 0.566 nan 8.380 nan 0.000 0.500 104 K N 0.649 121.036 120.400 -0.021 0.000 2.509 104 K HA 0.404 4.720 4.320 -0.007 0.000 0.266 104 K C -0.712 175.848 176.600 -0.066 0.000 0.987 104 K CA -0.827 55.449 56.287 -0.018 0.000 0.868 104 K CB 2.017 34.558 32.500 0.068 0.000 1.421 104 K HN 0.376 nan 8.250 nan 0.000 0.444 105 H N 1.308 120.403 119.070 0.042 0.000 2.707 105 H HA 0.199 4.751 4.556 -0.006 0.000 0.359 105 H C 0.146 175.480 175.328 0.010 0.000 1.113 105 H CA 0.144 56.207 56.048 0.026 0.000 1.422 105 H CB 0.706 30.476 29.762 0.013 0.000 1.443 105 H HN 0.489 nan 8.280 nan 0.000 0.591 106 I N -0.162 120.463 120.570 0.092 0.000 2.648 106 I HA 0.508 4.674 4.170 -0.007 0.000 0.304 106 I C -0.522 175.501 176.117 -0.155 0.000 1.009 106 I CA -0.965 60.309 61.300 -0.044 0.000 1.114 106 I CB 1.721 39.738 38.000 0.028 0.000 1.293 106 I HN 0.314 nan 8.210 nan 0.000 0.449 107 I N 5.680 126.030 120.570 -0.367 0.000 2.389 107 I HA 0.458 4.624 4.170 -0.007 0.000 0.288 107 I C -0.398 175.454 176.117 -0.441 0.000 0.999 107 I CA -0.931 60.183 61.300 -0.309 0.000 1.129 107 I CB 1.891 39.746 38.000 -0.242 0.000 1.288 107 I HN 0.537 nan 8.210 nan 0.000 0.444 108 V N 2.791 122.557 119.914 -0.246 0.000 2.864 108 V HA 0.909 5.025 4.120 -0.007 0.000 0.314 108 V C 0.019 176.066 176.094 -0.077 0.000 1.073 108 V CA -0.740 61.434 62.300 -0.211 0.000 0.956 108 V CB 1.698 33.394 31.823 -0.211 0.000 1.023 108 V HN 0.738 nan 8.190 nan 0.000 0.435 109 A N 2.086 124.894 122.820 -0.020 0.000 2.309 109 A HA 0.758 5.074 4.320 -0.007 0.000 0.298 109 A C -0.086 177.432 177.584 -0.110 0.000 1.165 109 A CA -0.308 51.739 52.037 0.016 0.000 0.821 109 A CB 0.371 19.433 19.000 0.104 0.000 1.102 109 A HN 1.162 nan 8.150 nan 0.000 0.500 110 c N 1.401 119.913 118.600 -0.146 0.000 2.561 110 c HA 0.851 5.417 4.570 -0.007 0.000 0.319 110 c C 0.106 173.894 174.090 -0.503 0.000 1.198 110 c CA -0.506 55.517 56.329 -0.510 0.000 1.665 110 c CB 1.034 42.938 42.510 -1.010 0.000 2.258 110 c HN 0.984 nan 8.230 nan 0.000 0.493 111 E N -0.047 119.890 120.200 -0.437 0.000 2.445 111 E HA 0.635 4.981 4.350 -0.007 0.000 0.279 111 E C -0.295 176.312 176.600 0.012 0.000 1.018 111 E CA -0.324 56.029 56.400 -0.078 0.000 0.816 111 E CB 2.276 31.968 29.700 -0.014 0.000 1.356 111 E HN 1.305 nan 8.360 nan 0.000 0.462 112 G N 1.472 110.366 108.800 0.157 0.000 2.710 112 G HA2 -0.153 3.803 3.960 -0.007 0.000 0.668 112 G HA3 -0.153 3.803 3.960 -0.007 0.000 0.668 112 G C -1.119 173.884 174.900 0.172 0.000 1.320 112 G CA -0.553 44.620 45.100 0.122 0.000 0.860 112 G HN 0.431 nan 8.290 nan 0.000 0.538 113 N N 0.900 119.658 118.700 0.097 0.000 2.558 113 N HA 0.557 5.293 4.740 -0.007 0.000 0.285 113 N C -2.088 173.452 175.510 0.050 0.000 1.112 113 N CA -0.900 52.196 53.050 0.077 0.000 0.857 113 N CB 1.095 39.611 38.487 0.048 0.000 1.376 113 N HN 0.573 nan 8.380 nan 0.000 0.526 114 P HA 0.095 nan 4.420 nan 0.000 0.269 114 P C -0.846 176.522 177.300 0.113 0.000 1.217 114 P CA 0.008 63.148 63.100 0.066 0.000 0.783 114 P CB 0.357 32.080 31.700 0.038 0.000 0.898 115 Y N 2.154 122.425 120.300 -0.048 0.000 2.486 115 Y HA 0.378 4.924 4.550 -0.007 0.000 0.348 115 Y C 0.124 175.966 175.900 -0.097 0.000 1.000 115 Y CA -0.512 57.546 58.100 -0.070 0.000 1.253 115 Y CB -0.148 38.256 38.460 -0.094 0.000 1.140 115 Y HN 0.155 nan 8.280 nan 0.000 0.526 116 V N 4.295 124.058 119.914 -0.253 0.000 3.078 116 V HA 0.736 4.852 4.120 -0.007 0.000 0.311 116 V C -2.979 172.880 176.094 -0.392 0.000 1.138 116 V CA -3.279 58.866 62.300 -0.258 0.000 1.007 116 V CB 2.055 33.799 31.823 -0.132 0.000 1.045 116 V HN 0.489 nan 8.190 nan 0.000 0.432 117 P HA 0.312 nan 4.420 nan 0.000 0.271 117 P C 0.457 177.355 177.300 -0.670 0.000 1.220 117 P CA 0.184 62.845 63.100 -0.732 0.000 0.768 117 P CB 1.114 32.069 31.700 -1.242 0.000 0.848 118 V N -0.572 119.095 119.914 -0.412 0.000 3.451 118 V HA 0.327 4.443 4.120 -0.007 0.000 0.288 118 V C 0.206 176.425 176.094 0.208 0.000 1.502 118 V CA 0.409 62.668 62.300 -0.069 0.000 1.026 118 V CB -0.575 31.236 31.823 -0.020 0.000 0.840 118 V HN 0.637 nan 8.190 nan 0.000 0.437 119 H N -0.314 118.781 119.070 0.042 0.000 3.087 119 H HA 0.373 4.925 4.556 -0.006 0.000 0.348 119 H C -2.355 173.103 175.328 0.216 0.000 1.092 119 H CA -0.555 55.622 56.048 0.215 0.000 1.285 119 H CB 2.279 32.087 29.762 0.077 0.000 1.875 119 H HN 0.193 nan 8.280 nan 0.000 0.512 120 F N 4.907 124.534 119.950 -0.538 0.000 2.390 120 F HA 0.142 4.665 4.527 -0.007 0.000 0.361 120 F C 0.701 175.998 175.800 -0.838 0.000 1.124 120 F CA -0.091 57.554 58.000 -0.593 0.000 1.149 120 F CB 0.773 39.178 39.000 -0.992 0.000 1.160 120 F HN 0.671 nan 8.300 nan 0.000 0.501 121 D N 3.584 123.523 120.400 -0.769 0.000 2.259 121 D HA 0.352 4.988 4.640 -0.007 0.000 0.216 121 D C -0.202 175.951 176.300 -0.245 0.000 0.961 121 D CA 1.125 54.924 54.000 -0.335 0.000 0.878 121 D CB 0.474 41.223 40.800 -0.085 0.000 1.009 121 D HN 0.583 nan 8.370 nan 0.000 0.490 122 A N -1.120 121.406 122.820 -0.490 0.000 2.544 122 A HA 0.572 4.888 4.320 -0.007 0.000 0.291 122 A C -1.321 176.122 177.584 -0.235 0.000 1.055 122 A CA -0.304 51.613 52.037 -0.199 0.000 0.651 122 A CB 0.782 19.722 19.000 -0.101 0.000 1.296 122 A HN 0.129 nan 8.150 nan 0.000 0.431 123 S N -0.489 115.235 115.700 0.040 0.000 2.536 123 S HA 0.867 5.333 4.470 -0.007 0.000 0.298 123 S C -0.486 174.155 174.600 0.068 0.000 1.083 123 S CA -0.058 58.194 58.200 0.086 0.000 0.995 123 S CB 1.211 64.537 63.200 0.209 0.000 1.058 123 S HN 2.249 nan 8.310 nan 0.000 0.488 124 V N -0.371 119.596 119.914 0.088 0.000 2.760 124 V HA 0.928 5.044 4.120 -0.007 0.000 0.309 124 V C -0.281 175.912 176.094 0.165 0.000 1.077 124 V CA -0.579 61.776 62.300 0.091 0.000 0.910 124 V CB 1.195 33.043 31.823 0.043 0.000 1.008 124 V HN 1.245 nan 8.190 nan 0.000 0.424 125 S N 2.407 118.185 115.700 0.131 0.000 2.638 125 S HA 0.723 5.189 4.470 -0.007 0.000 0.298 125 S C 1.138 175.820 174.600 0.136 0.000 1.111 125 S CA -0.034 58.264 58.200 0.164 0.000 1.027 125 S CB 1.492 64.751 63.200 0.098 0.000 1.064 125 S HN 1.701 nan 8.310 nan 0.000 0.525 126 G N 1.192 110.089 108.800 0.162 0.000 2.443 126 G HA2 -0.188 3.768 3.960 -0.007 0.000 0.219 126 G HA3 -0.188 3.768 3.960 -0.007 0.000 0.219 126 G C 1.482 176.420 174.900 0.063 0.000 1.131 126 G CA 0.624 45.781 45.100 0.096 0.000 0.775 126 G HN 0.895 nan 8.290 nan 0.000 0.547 127 R N 0.840 121.378 120.500 0.064 0.000 2.235 127 R HA 0.009 4.345 4.340 -0.007 0.000 0.213 127 R C 2.229 178.551 176.300 0.038 0.000 1.059 127 R CA 1.733 57.861 56.100 0.046 0.000 0.997 127 R CB -0.486 29.839 30.300 0.042 0.000 0.884 127 R HN 0.386 nan 8.270 nan 0.000 0.462 128 S N -0.364 115.361 115.700 0.042 0.000 2.496 128 S HA 0.130 4.596 4.470 -0.007 0.000 0.224 128 S C 1.477 176.092 174.600 0.025 0.000 0.996 128 S CA 0.389 58.609 58.200 0.033 0.000 0.927 128 S CB 0.078 63.301 63.200 0.038 0.000 0.774 128 S HN 0.646 nan 8.310 nan 0.000 0.524 129 G N 1.408 110.222 108.800 0.023 0.000 2.136 129 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.242 129 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.242 129 G C 0.720 175.625 174.900 0.007 0.000 0.989 129 G CA 0.351 45.459 45.100 0.014 0.000 0.682 129 G HN 0.558 nan 8.290 nan 0.000 0.522 130 R N -0.046 120.458 120.500 0.007 0.000 2.476 130 R HA 0.188 4.525 4.340 -0.007 0.000 0.276 130 R C 2.513 178.800 176.300 -0.020 0.000 0.941 130 R CA 0.777 56.875 56.100 -0.003 0.000 1.088 130 R CB 0.190 30.492 30.300 0.004 0.000 1.216 130 R HN 0.493 nan 8.270 nan 0.000 0.533 131 S N -0.028 115.654 115.700 -0.031 0.000 2.474 131 S HA 0.069 4.535 4.470 -0.007 0.000 0.235 131 S C 1.076 175.629 174.600 -0.078 0.000 0.997 131 S CA 0.420 58.568 58.200 -0.087 0.000 0.949 131 S CB -0.023 63.084 63.200 -0.155 0.000 0.766 131 S HN 0.445 nan 8.310 nan 0.000 0.517 132 G N 1.408 110.182 108.800 -0.043 0.000 2.699 132 G HA2 -0.136 3.820 3.960 -0.007 0.000 0.686 132 G HA3 -0.136 3.820 3.960 -0.007 0.000 0.686 132 G C -0.644 174.244 174.900 -0.020 0.000 1.301 132 G CA -0.423 44.660 45.100 -0.029 0.000 0.816 132 G HN 0.591 nan 8.290 nan 0.000 0.595 133 K N 0.528 120.923 120.400 -0.009 0.000 2.355 133 K HA 0.293 4.609 4.320 -0.007 0.000 0.270 133 K C 0.140 176.743 176.600 0.004 0.000 1.003 133 K CA 0.224 56.511 56.287 -0.001 0.000 0.957 133 K CB 0.670 33.171 32.500 0.002 0.000 0.939 133 K HN 0.622 nan 8.250 nan 0.000 0.482 134 E N 3.362 123.569 120.200 0.011 0.000 2.081 134 E HA 0.063 4.409 4.350 -0.007 0.000 0.276 134 E C -0.546 176.067 176.600 0.022 0.000 0.950 134 E CA -0.654 55.759 56.400 0.023 0.000 0.776 134 E CB 0.793 30.508 29.700 0.024 0.000 1.094 134 E HN 0.725 nan 8.360 nan 0.000 0.402 135 T N 1.121 115.690 114.554 0.025 0.000 2.802 135 T HA 0.220 4.566 4.350 -0.007 0.000 0.305 135 T C 1.366 176.080 174.700 0.022 0.000 1.053 135 T CA -0.054 62.058 62.100 0.019 0.000 1.058 135 T CB 1.495 70.373 68.868 0.016 0.000 0.988 135 T HN 0.451 nan 8.240 nan 0.000 0.539 136 A N 1.337 124.159 122.820 0.005 0.000 1.940 136 A HA 0.120 4.436 4.320 -0.007 0.000 0.219 136 A C 2.670 180.260 177.584 0.010 0.000 1.176 136 A CA 1.938 53.967 52.037 -0.014 0.000 0.631 136 A CB -1.558 17.401 19.000 -0.069 0.000 0.814 136 A HN 1.260 nan 8.150 nan 0.000 0.446 137 A N -0.290 122.533 122.820 0.005 0.000 1.902 137 A HA 0.189 4.505 4.320 -0.007 0.000 0.217 137 A C 2.482 180.143 177.584 0.128 0.000 1.181 137 A CA 1.993 54.050 52.037 0.033 0.000 0.623 137 A CB -0.921 18.074 19.000 -0.007 0.000 0.818 137 A HN 1.048 nan 8.150 nan 0.000 0.443 138 A N -0.288 122.592 122.820 0.100 0.000 1.930 138 A HA -0.119 4.198 4.320 -0.007 0.000 0.217 138 A C 2.118 179.776 177.584 0.122 0.000 1.175 138 A CA 1.855 53.969 52.037 0.128 0.000 0.627 138 A CB -0.404 18.657 19.000 0.103 0.000 0.815 138 A HN 0.549 nan 8.150 nan 0.000 0.443 139 K N -1.354 119.096 120.400 0.083 0.000 2.057 139 K HA -0.156 4.160 4.320 -0.007 0.000 0.207 139 K C 1.789 178.417 176.600 0.046 0.000 1.049 139 K CA 1.564 57.870 56.287 0.030 0.000 0.931 139 K CB -0.337 32.179 32.500 0.027 0.000 0.714 139 K HN 0.402 nan 8.250 nan 0.000 0.440 140 F N 2.334 122.290 119.950 0.009 0.000 2.095 140 F HA -0.188 4.336 4.527 -0.005 0.000 0.298 140 F C 1.765 177.619 175.800 0.091 0.000 1.104 140 F CA 1.854 59.908 58.000 0.090 0.000 1.232 140 F CB -0.051 38.990 39.000 0.068 0.000 0.987 140 F HN 0.135 nan 8.300 nan 0.000 0.475 141 E N -0.085 120.259 120.200 0.240 0.000 2.077 141 E HA -0.271 4.075 4.350 -0.007 0.000 0.193 141 E C 2.323 178.942 176.600 0.032 0.000 0.989 141 E CA 1.293 57.790 56.400 0.162 0.000 0.800 141 E CB -0.326 29.530 29.700 0.259 0.000 0.746 141 E HN 0.423 nan 8.360 nan 0.000 0.452 142 R N 0.958 121.420 120.500 -0.064 0.000 2.075 142 R HA -0.150 4.186 4.340 -0.007 0.000 0.232 142 R C 2.125 178.228 176.300 -0.329 0.000 1.126 142 R CA 1.468 57.345 56.100 -0.372 0.000 0.963 142 R CB 0.096 30.010 30.300 -0.645 0.000 0.858 142 R HN 0.201 nan 8.270 nan 0.000 0.435 143 Q N -1.605 117.943 119.800 -0.419 0.000 2.269 143 Q HA -0.085 4.251 4.340 -0.007 0.000 0.201 143 Q C 0.683 176.056 176.000 -1.045 0.000 0.946 143 Q CA 1.193 56.561 55.803 -0.724 0.000 0.877 143 Q CB 0.432 28.600 28.738 -0.950 0.000 0.963 143 Q HN 0.640 nan 8.270 nan 0.000 0.472 144 H N -2.151 116.617 119.070 -0.504 0.000 3.535 144 H HA 0.243 4.795 4.556 -0.006 0.000 0.260 144 H C -0.271 174.865 175.328 -0.320 0.000 1.173 144 H CA -0.353 55.297 56.048 -0.665 0.000 1.168 144 H CB 0.946 30.067 29.762 -1.068 0.000 1.568 144 H HN -0.016 nan 8.280 nan 0.000 0.602 145 M N 1.266 120.850 119.600 -0.025 0.000 2.205 145 M HA 0.234 4.710 4.480 -0.007 0.000 0.344 145 M C -0.908 175.478 176.300 0.144 0.000 1.085 145 M CA -0.401 54.950 55.300 0.084 0.000 1.001 145 M CB 1.411 34.085 32.600 0.123 0.000 1.626 145 M HN 0.056 nan 8.290 nan 0.000 0.442 146 D N 1.213 121.672 120.400 0.098 0.000 2.400 146 D HA 0.327 4.963 4.640 -0.007 0.000 0.272 146 D C 0.134 176.526 176.300 0.154 0.000 1.220 146 D CA -0.016 54.048 54.000 0.106 0.000 0.897 146 D CB 0.815 41.682 40.800 0.110 0.000 1.134 146 D HN 0.419 nan 8.370 nan 0.000 0.507 147 S N -0.055 115.709 115.700 0.107 0.000 2.522 147 S HA -0.100 4.366 4.470 -0.007 0.000 0.227 147 S C 1.977 176.621 174.600 0.073 0.000 0.986 147 S CA 0.773 59.024 58.200 0.086 0.000 0.929 147 S CB 0.081 63.303 63.200 0.037 0.000 0.769 147 S HN 0.586 nan 8.310 nan 0.000 0.529 148 S N 0.322 116.068 115.700 0.078 0.000 2.453 148 S HA 0.011 4.477 4.470 -0.007 0.000 0.231 148 S C 0.867 175.499 174.600 0.054 0.000 1.005 148 S CA 0.622 58.853 58.200 0.051 0.000 0.949 148 S CB -0.133 63.087 63.200 0.033 0.000 0.774 148 S HN 0.329 nan 8.310 nan 0.000 0.510 149 T N 0.462 115.068 114.554 0.087 0.000 2.906 149 T HA 0.517 4.864 4.350 -0.007 0.000 0.295 149 T C 0.869 175.537 174.700 -0.053 0.000 1.061 149 T CA -0.089 62.015 62.100 0.007 0.000 1.000 149 T CB 1.899 70.754 68.868 -0.021 0.000 1.103 149 T HN 0.241 nan 8.240 nan 0.000 0.486 150 S N 1.962 117.588 115.700 -0.123 0.000 2.470 150 S HA 0.554 5.020 4.470 -0.007 0.000 0.225 150 S C 0.681 175.099 174.600 -0.304 0.000 1.006 150 S CA 0.386 58.513 58.200 -0.122 0.000 0.934 150 S CB -0.114 63.040 63.200 -0.076 0.000 0.778 150 S HN 1.236 nan 8.310 nan 0.000 0.517 151 A N -0.038 122.444 122.820 -0.563 0.000 2.567 151 A HA 0.726 5.042 4.320 -0.007 0.000 0.291 151 A C -0.685 176.477 177.584 -0.703 0.000 1.048 151 A CA -0.513 51.091 52.037 -0.723 0.000 0.661 151 A CB 0.035 18.849 19.000 -0.310 0.000 1.288 151 A HN 1.080 nan 8.150 nan 0.000 0.424 152 A N 0.746 123.160 122.820 -0.676 0.000 2.522 152 A HA 0.487 4.803 4.320 -0.007 0.000 0.256 152 A C 1.286 178.718 177.584 -0.253 0.000 1.086 152 A CA 0.609 52.294 52.037 -0.587 0.000 0.763 152 A CB -0.339 18.322 19.000 -0.565 0.000 1.024 152 A HN 2.085 nan 8.150 nan 0.000 0.502 153 S N 1.458 117.079 115.700 -0.132 0.000 2.486 153 S HA 0.197 4.663 4.470 -0.007 0.000 0.220 153 S C 0.804 175.395 174.600 -0.015 0.000 1.011 153 S CA 0.621 58.784 58.200 -0.061 0.000 0.921 153 S CB -0.334 62.846 63.200 -0.032 0.000 0.785 153 S HN 1.667 nan 8.310 nan 0.000 0.517 154 S N 0.614 116.329 115.700 0.024 0.000 2.651 154 S HA 0.561 5.027 4.470 -0.007 0.000 0.279 154 S C 0.647 175.292 174.600 0.075 0.000 1.148 154 S CA -0.007 58.220 58.200 0.045 0.000 0.837 154 S CB 1.245 64.475 63.200 0.051 0.000 1.138 154 S HN 0.370 nan 8.310 nan 0.000 0.478 155 S N 0.661 116.399 115.700 0.064 0.000 2.515 155 S HA 0.008 4.474 4.470 -0.007 0.000 0.231 155 S C 0.862 175.524 174.600 0.103 0.000 0.987 155 S CA 0.511 58.757 58.200 0.078 0.000 0.936 155 S CB -0.702 62.532 63.200 0.057 0.000 0.766 155 S HN 0.672 nan 8.310 nan 0.000 0.528 156 N N 0.414 119.172 118.700 0.096 0.000 2.336 156 N HA 0.152 4.888 4.740 -0.007 0.000 0.189 156 N C 0.819 176.382 175.510 0.089 0.000 1.113 156 N CA 0.048 53.148 53.050 0.084 0.000 0.858 156 N CB -0.371 38.145 38.487 0.049 0.000 0.970 156 N HN 0.590 nan 8.380 nan 0.000 0.471 157 Y N 0.990 121.290 120.300 0.001 0.000 2.081 157 Y HA -0.358 4.188 4.550 -0.006 0.000 0.280 157 Y C 2.277 178.147 175.900 -0.049 0.000 1.163 157 Y CA 1.777 59.859 58.100 -0.030 0.000 1.135 157 Y CB -0.384 38.064 38.460 -0.019 0.000 0.970 157 Y HN 0.067 nan 8.280 nan 0.000 0.498 158 c N 0.584 119.272 118.600 0.147 0.000 2.446 158 c HA -0.156 4.410 4.570 -0.007 0.000 0.277 158 c C 2.434 176.463 174.090 -0.101 0.000 1.275 158 c CA 1.364 57.705 56.329 0.020 0.000 1.727 158 c CB -1.652 40.952 42.510 0.157 0.000 2.010 158 c HN 0.671 nan 8.230 nan 0.000 0.486 159 N N 0.404 119.139 118.700 0.059 0.000 2.060 159 N HA -0.256 4.481 4.740 -0.007 0.000 0.195 159 N C 1.813 177.304 175.510 -0.032 0.000 1.028 159 N CA 1.578 54.687 53.050 0.097 0.000 0.861 159 N CB -0.222 38.327 38.487 0.103 0.000 1.029 159 N HN 0.667 nan 8.380 nan 0.000 0.428 160 Q N -0.212 119.520 119.800 -0.113 0.000 2.049 160 Q HA -0.016 4.320 4.340 -0.007 0.000 0.198 160 Q C 2.062 177.908 176.000 -0.257 0.000 0.971 160 Q CA 1.035 56.738 55.803 -0.166 0.000 0.833 160 Q CB 0.043 28.671 28.738 -0.185 0.000 0.896 160 Q HN 0.370 nan 8.270 nan 0.000 0.434 161 M N -0.233 119.097 119.600 -0.450 0.000 2.156 161 M HA -0.066 4.410 4.480 -0.007 0.000 0.264 161 M C 2.084 178.204 176.300 -0.300 0.000 1.067 161 M CA 1.206 56.161 55.300 -0.575 0.000 1.131 161 M CB -0.575 31.313 32.600 -1.187 0.000 1.368 161 M HN 0.308 nan 8.290 nan 0.000 0.416 162 M N -0.055 119.406 119.600 -0.231 0.000 2.149 162 M HA -0.204 4.272 4.480 -0.007 0.000 0.261 162 M C 2.069 178.318 176.300 -0.086 0.000 1.064 162 M CA 1.565 56.759 55.300 -0.177 0.000 1.102 162 M CB -1.289 30.985 32.600 -0.543 0.000 1.369 162 M HN 0.280 nan 8.290 nan 0.000 0.408 163 K N 0.325 120.682 120.400 -0.072 0.000 2.021 163 K HA -0.099 4.217 4.320 -0.007 0.000 0.205 163 K C 2.163 178.744 176.600 -0.032 0.000 1.047 163 K CA 1.706 57.980 56.287 -0.021 0.000 0.943 163 K CB 0.015 32.509 32.500 -0.010 0.000 0.725 163 K HN 0.335 nan 8.250 nan 0.000 0.439 164 S N 0.398 116.059 115.700 -0.065 0.000 2.419 164 S HA -0.047 4.419 4.470 -0.007 0.000 0.233 164 S C 1.593 176.184 174.600 -0.015 0.000 1.016 164 S CA 0.506 58.683 58.200 -0.038 0.000 0.974 164 S CB -0.149 63.009 63.200 -0.069 0.000 0.786 164 S HN 0.223 nan 8.310 nan 0.000 0.492 165 R N 1.771 122.231 120.500 -0.067 0.000 2.335 165 R HA 0.270 4.606 4.340 -0.007 0.000 0.223 165 R C -0.104 176.122 176.300 -0.124 0.000 0.940 165 R CA 0.275 56.301 56.100 -0.124 0.000 1.086 165 R CB -1.666 28.581 30.300 -0.088 0.000 1.073 165 R HN 0.717 nan 8.270 nan 0.000 0.504 166 N N 0.215 118.885 118.700 -0.051 0.000 2.747 166 N HA -0.166 4.570 4.740 -0.007 0.000 0.249 166 N C 0.028 175.523 175.510 -0.025 0.000 1.107 166 N CA 0.223 53.260 53.050 -0.022 0.000 0.707 166 N CB -1.234 37.244 38.487 -0.016 0.000 1.054 166 N HN 0.199 nan 8.380 nan 0.000 0.555 167 L N -0.254 120.953 121.223 -0.027 0.000 2.628 167 L HA 0.137 4.473 4.340 -0.007 0.000 0.229 167 L C 1.495 178.397 176.870 0.054 0.000 1.137 167 L CA 0.928 55.755 54.840 -0.021 0.000 0.909 167 L CB -0.092 41.923 42.059 -0.074 0.000 1.137 167 L HN 0.390 nan 8.230 nan 0.000 0.470 168 T N -5.450 109.158 114.554 0.091 0.000 3.231 168 T HA 0.093 4.439 4.350 -0.007 0.000 0.292 168 T C 1.235 176.071 174.700 0.226 0.000 1.001 168 T CA -0.381 61.827 62.100 0.181 0.000 0.920 168 T CB 0.568 69.555 68.868 0.198 0.000 1.140 168 T HN -0.050 nan 8.240 nan 0.000 0.525 169 K N 2.651 123.140 120.400 0.148 0.000 1.978 169 K HA -0.127 4.189 4.320 -0.007 0.000 0.214 169 K C 1.275 178.016 176.600 0.235 0.000 1.049 169 K CA 2.315 58.694 56.287 0.153 0.000 0.939 169 K CB -0.402 32.146 32.500 0.079 0.000 0.721 169 K HN 0.276 nan 8.250 nan 0.000 0.441 170 D N -0.354 120.096 120.400 0.084 0.000 2.423 170 D HA 0.070 4.706 4.640 -0.007 0.000 0.208 170 D C 0.160 176.104 176.300 -0.593 0.000 1.068 170 D CA 0.229 54.161 54.000 -0.113 0.000 0.860 170 D CB 0.484 41.227 40.800 -0.095 0.000 0.992 170 D HN 0.396 nan 8.370 nan 0.000 0.504 171 R N -0.956 119.362 120.500 -0.302 0.000 2.728 171 R HA 0.397 4.733 4.340 -0.007 0.000 0.274 171 R C -1.450 174.901 176.300 0.086 0.000 1.030 171 R CA -0.696 55.216 56.100 -0.314 0.000 0.876 171 R CB 0.320 30.482 30.300 -0.231 0.000 1.259 171 R HN -0.179 nan 8.270 nan 0.000 0.468 172 c N 1.874 120.561 118.600 0.145 0.000 2.442 172 c HA 0.269 4.836 4.570 -0.007 0.000 0.362 172 c C 0.625 174.808 174.090 0.155 0.000 1.242 172 c CA -0.395 56.052 56.329 0.198 0.000 1.741 172 c CB -0.438 42.145 42.510 0.122 0.000 2.378 172 c HN 0.681 nan 8.230 nan 0.000 0.549 173 K N 4.797 125.307 120.400 0.182 0.000 2.436 173 K HA 0.053 4.369 4.320 -0.007 0.000 0.282 173 K C -1.614 175.118 176.600 0.220 0.000 1.044 173 K CA -0.651 55.715 56.287 0.131 0.000 1.028 173 K CB 0.732 33.267 32.500 0.059 0.000 0.919 173 K HN 0.352 nan 8.250 nan 0.000 0.474 174 P HA -0.086 nan 4.420 nan 0.000 0.216 174 P C -0.604 176.811 177.300 0.191 0.000 1.153 174 P CA 0.511 63.693 63.100 0.135 0.000 0.844 174 P CB 0.378 32.115 31.700 0.061 0.000 0.787 175 V N -0.602 119.386 119.914 0.124 0.000 2.686 175 V HA 0.511 4.627 4.120 -0.007 0.000 0.306 175 V C -0.806 175.289 176.094 0.001 0.000 1.065 175 V CA -0.570 61.781 62.300 0.084 0.000 0.894 175 V CB 1.936 33.795 31.823 0.061 0.000 1.004 175 V HN -0.055 nan 8.190 nan 0.000 0.424 176 N N 1.269 119.923 118.700 -0.077 0.000 2.431 176 N HA 0.584 5.320 4.740 -0.007 0.000 0.275 176 N C -1.234 174.054 175.510 -0.369 0.000 1.091 176 N CA -0.273 52.626 53.050 -0.252 0.000 0.922 176 N CB 2.408 40.652 38.487 -0.405 0.000 1.666 176 N HN 0.623 nan 8.380 nan 0.000 0.484 177 T N 2.496 116.735 114.554 -0.526 0.000 2.797 177 T HA 0.525 4.871 4.350 -0.007 0.000 0.279 177 T C -1.000 173.254 174.700 -0.743 0.000 0.991 177 T CA -0.145 61.591 62.100 -0.606 0.000 0.979 177 T CB 0.198 68.547 68.868 -0.865 0.000 0.943 177 T HN 0.242 nan 8.240 nan 0.000 0.444 178 F N 1.626 121.412 119.950 -0.273 0.000 2.443 178 F HA 0.574 5.097 4.527 -0.007 0.000 0.335 178 F C 0.084 175.636 175.800 -0.413 0.000 1.104 178 F CA -1.029 56.796 58.000 -0.292 0.000 1.013 178 F CB 1.406 40.310 39.000 -0.159 0.000 1.136 178 F HN 0.169 nan 8.300 nan 0.000 0.470 179 V N 3.255 123.076 119.914 -0.154 0.000 2.398 179 V HA 0.232 4.349 4.120 -0.007 0.000 0.286 179 V C -0.161 175.818 176.094 -0.191 0.000 1.026 179 V CA -0.819 61.399 62.300 -0.137 0.000 0.868 179 V CB 1.014 32.877 31.823 0.066 0.000 0.982 179 V HN 0.637 nan 8.190 nan 0.000 0.443 180 H N 4.170 123.288 119.070 0.079 0.000 2.483 180 H HA 0.499 5.051 4.556 -0.007 0.000 0.224 180 H C -0.203 175.150 175.328 0.041 0.000 1.690 180 H CA -0.188 55.889 56.048 0.048 0.000 1.217 180 H CB 0.299 30.064 29.762 0.004 0.000 1.619 180 H HN 0.638 nan 8.280 nan 0.000 0.528 181 E N 0.578 120.850 120.200 0.121 0.000 2.445 181 E HA 0.210 4.556 4.350 -0.007 0.000 0.273 181 E C -0.062 176.580 176.600 0.070 0.000 0.961 181 E CA -0.804 55.649 56.400 0.088 0.000 0.807 181 E CB 1.806 31.554 29.700 0.080 0.000 1.362 181 E HN 0.344 nan 8.360 nan 0.000 0.453 182 S N 0.117 115.843 115.700 0.044 0.000 2.579 182 S HA 0.024 4.490 4.470 -0.007 0.000 0.275 182 S C 1.185 175.812 174.600 0.045 0.000 1.345 182 S CA -0.497 57.717 58.200 0.023 0.000 1.031 182 S CB 0.577 63.775 63.200 -0.003 0.000 0.892 182 S HN 0.531 nan 8.310 nan 0.000 0.529 183 L N 2.661 123.911 121.223 0.045 0.000 2.079 183 L HA 0.013 4.349 4.340 -0.007 0.000 0.210 183 L C 2.590 179.487 176.870 0.045 0.000 1.081 183 L CA 2.358 57.241 54.840 0.072 0.000 0.752 183 L CB -1.618 40.490 42.059 0.081 0.000 0.896 183 L HN 0.966 nan 8.230 nan 0.000 0.433 184 A N -0.784 122.048 122.820 0.020 0.000 1.883 184 A HA -0.254 4.062 4.320 -0.007 0.000 0.217 184 A C 2.018 179.607 177.584 0.008 0.000 1.186 184 A CA 2.034 54.076 52.037 0.008 0.000 0.624 184 A CB -0.903 18.096 19.000 -0.001 0.000 0.822 184 A HN 0.515 nan 8.150 nan 0.000 0.444 185 D N -0.516 119.895 120.400 0.018 0.000 2.117 185 D HA -0.091 4.545 4.640 -0.007 0.000 0.197 185 D C 2.039 178.351 176.300 0.021 0.000 0.987 185 D CA 1.407 55.420 54.000 0.022 0.000 0.829 185 D CB -0.333 40.487 40.800 0.033 0.000 0.961 185 D HN 0.221 nan 8.370 nan 0.000 0.460 186 V N 0.589 120.530 119.914 0.044 0.000 2.379 186 V HA -0.211 3.905 4.120 -0.007 0.000 0.245 186 V C 2.366 178.448 176.094 -0.019 0.000 1.044 186 V CA 1.433 63.767 62.300 0.057 0.000 1.036 186 V CB -0.506 31.412 31.823 0.158 0.000 0.664 186 V HN 0.193 nan 8.190 nan 0.000 0.453 187 Q N 0.004 119.787 119.800 -0.028 0.000 2.170 187 Q HA -0.157 4.179 4.340 -0.007 0.000 0.203 187 Q C 2.351 178.284 176.000 -0.111 0.000 0.976 187 Q CA 1.614 57.364 55.803 -0.089 0.000 0.858 187 Q CB -0.400 28.305 28.738 -0.055 0.000 0.907 187 Q HN 0.677 nan 8.270 nan 0.000 0.433 188 A N 0.334 123.110 122.820 -0.074 0.000 2.070 188 A HA -0.107 4.209 4.320 -0.007 0.000 0.220 188 A C 2.223 179.724 177.584 -0.139 0.000 1.159 188 A CA 0.918 52.906 52.037 -0.082 0.000 0.656 188 A CB -0.432 18.545 19.000 -0.039 0.000 0.800 188 A HN 0.216 nan 8.150 nan 0.000 0.453 189 V N -0.858 118.970 119.914 -0.144 0.000 2.568 189 V HA -0.316 3.800 4.120 -0.007 0.000 0.253 189 V C 2.318 178.240 176.094 -0.287 0.000 1.072 189 V CA 1.794 63.985 62.300 -0.182 0.000 1.084 189 V CB -1.236 30.520 31.823 -0.111 0.000 0.676 189 V HN 0.712 nan 8.190 nan 0.000 0.469 190 c N 0.831 119.209 118.600 -0.370 0.000 2.443 190 c HA -0.038 4.528 4.570 -0.007 0.000 0.290 190 c C 2.441 176.094 174.090 -0.729 0.000 1.476 190 c CA 1.130 57.051 56.329 -0.679 0.000 1.772 190 c CB -1.572 40.620 42.510 -0.531 0.000 1.714 190 c HN 0.743 nan 8.230 nan 0.000 0.562 191 S N -1.554 113.910 115.700 -0.393 0.000 2.650 191 S HA 0.213 4.679 4.470 -0.007 0.000 0.240 191 S C 0.438 174.934 174.600 -0.173 0.000 1.007 191 S CA -0.396 57.663 58.200 -0.236 0.000 0.984 191 S CB 0.012 63.147 63.200 -0.110 0.000 0.910 191 S HN 0.701 nan 8.310 nan 0.000 0.509 192 Q N 1.562 121.193 119.800 -0.282 0.000 3.073 192 Q HA 0.372 4.708 4.340 -0.007 0.000 0.219 192 Q C -0.246 175.638 176.000 -0.192 0.000 1.167 192 Q CA -0.660 54.799 55.803 -0.574 0.000 0.334 192 Q CB 0.178 28.297 28.738 -1.032 0.000 5.769 192 Q HN 0.289 nan 8.270 nan 0.000 0.319 193 K N 2.329 122.597 120.400 -0.219 0.000 2.273 193 K HA 0.065 4.381 4.320 -0.007 0.000 0.287 193 K C -0.497 176.147 176.600 0.074 0.000 1.089 193 K CA -0.002 56.337 56.287 0.087 0.000 0.909 193 K CB 0.077 32.663 32.500 0.144 0.000 1.123 193 K HN 0.354 nan 8.250 nan 0.000 0.473 194 N N 3.694 122.436 118.700 0.069 0.000 2.454 194 N HA 0.044 4.781 4.740 -0.007 0.000 0.260 194 N C -0.698 174.686 175.510 -0.210 0.000 1.218 194 N CA -0.086 52.813 53.050 -0.253 0.000 0.904 194 N CB 0.629 39.030 38.487 -0.144 0.000 1.065 194 N HN 0.366 nan 8.380 nan 0.000 0.462 195 V N 0.089 119.820 119.914 -0.305 0.000 3.159 195 V HA 0.766 4.882 4.120 -0.007 0.000 0.308 195 V C -0.213 175.762 176.094 -0.198 0.000 1.190 195 V CA -1.230 60.958 62.300 -0.187 0.000 1.037 195 V CB 0.936 32.675 31.823 -0.139 0.000 1.060 195 V HN 0.726 nan 8.190 nan 0.000 0.437 196 A N 0.894 123.636 122.820 -0.130 0.000 2.462 196 A HA 0.553 4.870 4.320 -0.007 0.000 0.243 196 A C 0.495 178.014 177.584 -0.108 0.000 1.076 196 A CA 0.056 52.027 52.037 -0.110 0.000 0.773 196 A CB -0.234 18.721 19.000 -0.075 0.000 1.010 196 A HN 1.260 nan 8.150 nan 0.000 0.493 197 c N 1.292 119.834 118.600 -0.098 0.000 2.500 197 c HA 0.241 4.807 4.570 -0.007 0.000 0.367 197 c C 2.025 176.076 174.090 -0.065 0.000 1.283 197 c CA -0.531 55.748 56.329 -0.084 0.000 2.456 197 c CB 0.366 42.834 42.510 -0.071 0.000 2.457 197 c HN 1.053 nan 8.230 nan 0.000 0.632 198 K N 1.461 121.825 120.400 -0.060 0.000 2.152 198 K HA -0.172 4.144 4.320 -0.007 0.000 0.206 198 K C 1.463 178.037 176.600 -0.042 0.000 1.048 198 K CA 1.924 58.183 56.287 -0.046 0.000 0.933 198 K CB -0.160 32.316 32.500 -0.039 0.000 0.721 198 K HN 0.763 nan 8.250 nan 0.000 0.447 199 N N -0.643 118.028 118.700 -0.048 0.000 2.461 199 N HA 0.001 4.737 4.740 -0.007 0.000 0.188 199 N C 0.955 176.443 175.510 -0.036 0.000 1.134 199 N CA 0.970 53.995 53.050 -0.043 0.000 0.878 199 N CB 0.557 39.013 38.487 -0.052 0.000 0.972 199 N HN 0.224 nan 8.380 nan 0.000 0.456 200 G N -0.833 107.944 108.800 -0.039 0.000 2.217 200 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.246 200 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.246 200 G C -0.114 174.765 174.900 -0.036 0.000 0.990 200 G CA 0.191 45.270 45.100 -0.035 0.000 0.627 200 G HN 0.510 nan 8.290 nan 0.000 0.522 201 Q N 0.205 119.983 119.800 -0.035 0.000 2.443 201 Q HA 0.503 4.839 4.340 -0.007 0.000 0.232 201 Q C 1.356 177.326 176.000 -0.051 0.000 1.026 201 Q CA 0.855 56.640 55.803 -0.030 0.000 0.924 201 Q CB 0.553 29.282 28.738 -0.015 0.000 1.256 201 Q HN 0.477 nan 8.270 nan 0.000 0.519 202 T N -2.804 111.721 114.554 -0.049 0.000 3.266 202 T HA 0.131 4.477 4.350 -0.007 0.000 0.278 202 T C 0.064 174.693 174.700 -0.119 0.000 1.010 202 T CA -0.334 61.712 62.100 -0.091 0.000 0.909 202 T CB -0.707 68.117 68.868 -0.073 0.000 1.122 202 T HN 0.718 nan 8.240 nan 0.000 0.536 203 N N -0.028 118.635 118.700 -0.062 0.000 2.378 203 N HA 0.284 5.020 4.740 -0.007 0.000 0.243 203 N C -0.142 175.309 175.510 -0.097 0.000 1.137 203 N CA -0.598 52.460 53.050 0.014 0.000 0.862 203 N CB -0.109 38.473 38.487 0.159 0.000 1.116 203 N HN 0.213 nan 8.380 nan 0.000 0.499 204 c N 0.311 118.714 118.600 -0.329 0.000 2.358 204 c HA 0.515 5.081 4.570 -0.007 0.000 0.354 204 c C -0.850 172.820 174.090 -0.700 0.000 1.183 204 c CA -0.402 55.740 56.329 -0.312 0.000 2.150 204 c CB -0.160 42.233 42.510 -0.195 0.000 2.361 204 c HN 0.424 nan 8.230 nan 0.000 0.535 205 Y N 0.620 120.851 120.300 -0.115 0.000 2.433 205 Y HA 0.418 4.963 4.550 -0.007 0.000 0.337 205 Y C -0.071 175.745 175.900 -0.140 0.000 1.026 205 Y CA -0.457 57.572 58.100 -0.120 0.000 1.037 205 Y CB 1.064 39.444 38.460 -0.135 0.000 1.245 205 Y HN 0.578 nan 8.280 nan 0.000 0.443 206 Q N 2.532 122.327 119.800 -0.009 0.000 2.257 206 Q HA 0.408 4.744 4.340 -0.007 0.000 0.255 206 Q C -0.392 175.590 176.000 -0.030 0.000 0.920 206 Q CA -0.674 55.113 55.803 -0.027 0.000 0.927 206 Q CB 1.296 30.013 28.738 -0.036 0.000 1.229 206 Q HN 0.848 nan 8.270 nan 0.000 0.433 207 S N 3.520 119.230 115.700 0.017 0.000 2.549 207 S HA 0.004 4.470 4.470 -0.007 0.000 0.286 207 S C 0.575 175.293 174.600 0.195 0.000 1.314 207 S CA -0.327 57.891 58.200 0.030 0.000 1.062 207 S CB 0.280 63.527 63.200 0.079 0.000 0.865 207 S HN 0.628 nan 8.310 nan 0.000 0.498 208 Y N 2.357 122.747 120.300 0.151 0.000 2.224 208 Y HA 0.016 4.562 4.550 -0.006 0.000 0.289 208 Y C 1.645 177.710 175.900 0.275 0.000 1.146 208 Y CA 0.327 58.523 58.100 0.159 0.000 1.182 208 Y CB -0.868 37.647 38.460 0.091 0.000 0.983 208 Y HN 0.597 nan 8.280 nan 0.000 0.524 209 S N -0.264 115.637 115.700 0.334 0.000 2.617 209 S HA 0.342 4.808 4.470 -0.007 0.000 0.283 209 S C 0.267 174.765 174.600 -0.170 0.000 1.189 209 S CA -0.734 57.543 58.200 0.128 0.000 1.036 209 S CB 1.287 64.538 63.200 0.084 0.000 1.014 209 S HN 0.305 nan 8.310 nan 0.000 0.522 210 T N 0.438 114.731 114.554 -0.435 0.000 2.900 210 T HA 0.530 4.876 4.350 -0.007 0.000 0.307 210 T C -0.165 174.439 174.700 -0.161 0.000 1.065 210 T CA -0.359 61.448 62.100 -0.489 0.000 1.105 210 T CB -0.046 68.611 68.868 -0.353 0.000 0.979 210 T HN 0.503 nan 8.240 nan 0.000 0.544 211 M N 1.489 121.039 119.600 -0.084 0.000 2.572 211 M HA 0.378 4.854 4.480 -0.007 0.000 0.299 211 M C 0.058 176.380 176.300 0.038 0.000 1.205 211 M CA -0.908 54.395 55.300 0.005 0.000 0.876 211 M CB 2.676 35.306 32.600 0.049 0.000 1.728 211 M HN 0.739 nan 8.290 nan 0.000 0.458 212 S N 3.096 118.838 115.700 0.071 0.000 2.481 212 S HA 0.578 5.044 4.470 -0.007 0.000 0.276 212 S C -0.673 174.032 174.600 0.174 0.000 1.247 212 S CA -0.589 57.681 58.200 0.116 0.000 1.053 212 S CB -0.330 62.944 63.200 0.124 0.000 0.925 212 S HN 0.543 nan 8.310 nan 0.000 0.491 213 I N 1.915 122.579 120.570 0.157 0.000 2.969 213 I HA 0.685 4.851 4.170 -0.007 0.000 0.307 213 I C -0.905 175.283 176.117 0.118 0.000 1.149 213 I CA -0.721 60.632 61.300 0.088 0.000 1.008 213 I CB 2.500 40.537 38.000 0.062 0.000 1.232 213 I HN 0.324 nan 8.210 nan 0.000 0.435 214 T N 2.462 117.052 114.554 0.060 0.000 2.809 214 T HA 0.351 4.697 4.350 -0.007 0.000 0.284 214 T C -0.992 173.759 174.700 0.085 0.000 0.992 214 T CA -0.376 61.782 62.100 0.096 0.000 0.957 214 T CB 0.983 69.909 68.868 0.097 0.000 0.942 214 T HN 0.503 nan 8.240 nan 0.000 0.439 215 D N 2.121 122.561 120.400 0.067 0.000 2.277 215 D HA 0.306 4.943 4.640 -0.007 0.000 0.249 215 D C -0.375 175.988 176.300 0.104 0.000 1.134 215 D CA -0.174 53.857 54.000 0.051 0.000 0.863 215 D CB 1.023 41.853 40.800 0.049 0.000 1.143 215 D HN 0.484 nan 8.370 nan 0.000 0.458 216 c N 3.224 121.880 118.600 0.093 0.000 2.298 216 c HA 0.555 5.121 4.570 -0.007 0.000 0.323 216 c C 0.544 174.748 174.090 0.191 0.000 1.284 216 c CA -0.806 55.610 56.329 0.145 0.000 1.577 216 c CB 0.259 42.802 42.510 0.054 0.000 2.249 216 c HN 0.512 nan 8.230 nan 0.000 0.497 217 R N 2.232 122.900 120.500 0.281 0.000 2.575 217 R HA 0.321 4.657 4.340 -0.007 0.000 0.293 217 R C -0.423 176.018 176.300 0.234 0.000 0.983 217 R CA -0.344 55.905 56.100 0.248 0.000 0.887 217 R CB 1.129 31.505 30.300 0.127 0.000 1.184 217 R HN 0.884 nan 8.270 nan 0.000 0.445 218 E N 1.980 122.232 120.200 0.087 0.000 2.442 218 E HA -0.036 4.310 4.350 -0.007 0.000 0.262 218 E C -0.206 176.314 176.600 -0.134 0.000 1.004 218 E CA 0.360 56.583 56.400 -0.294 0.000 0.928 218 E CB 0.733 30.255 29.700 -0.297 0.000 0.937 218 E HN 0.642 nan 8.360 nan 0.000 0.446 219 T N 0.708 115.165 114.554 -0.162 0.000 2.766 219 T HA 0.193 4.539 4.350 -0.007 0.000 0.295 219 T C 1.290 175.951 174.700 -0.066 0.000 1.024 219 T CA -0.350 61.706 62.100 -0.073 0.000 1.018 219 T CB 1.365 70.199 68.868 -0.058 0.000 1.002 219 T HN 0.514 nan 8.240 nan 0.000 0.532 220 G N 0.120 108.899 108.800 -0.035 0.000 2.443 220 G HA2 -0.113 3.843 3.960 -0.007 0.000 0.219 220 G HA3 -0.113 3.843 3.960 -0.007 0.000 0.219 220 G C 1.548 176.429 174.900 -0.030 0.000 1.131 220 G CA 0.654 45.738 45.100 -0.027 0.000 0.775 220 G HN 0.928 nan 8.290 nan 0.000 0.547 221 S N -0.479 115.201 115.700 -0.034 0.000 2.556 221 S HA 0.274 4.740 4.470 -0.007 0.000 0.216 221 S C 1.142 175.717 174.600 -0.041 0.000 0.970 221 S CA 0.322 58.504 58.200 -0.030 0.000 0.912 221 S CB 0.156 63.343 63.200 -0.022 0.000 0.790 221 S HN 0.232 nan 8.310 nan 0.000 0.504 222 S N 2.006 117.664 115.700 -0.069 0.000 2.549 222 S HA 0.289 4.755 4.470 -0.007 0.000 0.286 222 S C -0.395 174.173 174.600 -0.053 0.000 1.314 222 S CA -0.232 57.913 58.200 -0.092 0.000 1.062 222 S CB 0.278 63.362 63.200 -0.192 0.000 0.865 222 S HN 0.561 nan 8.310 nan 0.000 0.498 223 K N 4.089 124.472 120.400 -0.029 0.000 2.581 223 K HA 0.170 4.486 4.320 -0.007 0.000 0.249 223 K C -1.374 175.256 176.600 0.050 0.000 0.966 223 K CA -0.773 55.525 56.287 0.019 0.000 0.811 223 K CB 0.925 33.434 32.500 0.015 0.000 1.223 223 K HN 0.744 nan 8.250 nan 0.000 0.438 224 Y N 5.410 125.696 120.300 -0.024 0.000 2.903 224 Y HA -0.017 4.534 4.550 0.001 0.000 0.338 224 Y C -1.674 174.224 175.900 -0.004 0.000 1.265 224 Y CA -0.260 57.836 58.100 -0.007 0.000 1.532 224 Y CB 0.869 39.329 38.460 -0.000 0.000 1.293 224 Y HN 0.579 nan 8.280 nan 0.000 0.609 225 P HA 0.012 nan 4.420 nan 0.000 0.245 225 P C -0.712 176.357 177.300 -0.385 0.000 1.206 225 P CA 0.683 63.139 63.100 -1.073 0.000 0.781 225 P CB 0.344 31.512 31.700 -0.886 0.000 0.994 226 N N 0.638 119.220 118.700 -0.196 0.000 2.968 226 N HA 0.062 4.798 4.740 -0.007 0.000 0.271 226 N C -0.505 174.975 175.510 -0.050 0.000 1.174 226 N CA 0.031 53.024 53.050 -0.095 0.000 1.096 226 N CB -0.369 38.076 38.487 -0.070 0.000 1.403 226 N HN 0.106 nan 8.380 nan 0.000 0.522 227 c N 1.351 119.944 118.600 -0.011 0.000 2.576 227 c HA 0.587 5.153 4.570 -0.007 0.000 0.401 227 c C 1.078 175.151 174.090 -0.028 0.000 1.314 227 c CA -0.875 55.449 56.329 -0.009 0.000 1.855 227 c CB -0.832 41.772 42.510 0.156 0.000 2.537 227 c HN 0.576 nan 8.230 nan 0.000 0.578 228 A N 3.522 126.214 122.820 -0.214 0.000 2.365 228 A HA 0.868 5.184 4.320 -0.007 0.000 0.318 228 A C -1.360 176.006 177.584 -0.365 0.000 1.091 228 A CA -0.365 51.593 52.037 -0.130 0.000 0.763 228 A CB 0.758 19.715 19.000 -0.072 0.000 1.248 228 A HN 0.811 nan 8.150 nan 0.000 0.442 229 Y N 0.861 121.185 120.300 0.039 0.000 2.545 229 Y HA 0.504 5.049 4.550 -0.009 0.000 0.348 229 Y C 0.097 176.031 175.900 0.056 0.000 1.002 229 Y CA -0.970 57.161 58.100 0.052 0.000 1.039 229 Y CB 2.007 40.508 38.460 0.069 0.000 1.271 229 Y HN 0.448 nan 8.280 nan 0.000 0.467 230 K N 1.538 122.064 120.400 0.210 0.000 2.156 230 K HA 0.461 4.777 4.320 -0.007 0.000 0.271 230 K C -0.784 175.922 176.600 0.176 0.000 0.995 230 K CA -0.440 55.938 56.287 0.152 0.000 0.890 230 K CB 1.514 34.073 32.500 0.098 0.000 1.073 230 K HN 0.619 nan 8.250 nan 0.000 0.454 231 T N 2.176 116.819 114.554 0.149 0.000 2.767 231 T HA 0.343 4.689 4.350 -0.007 0.000 0.284 231 T C -0.411 174.344 174.700 0.091 0.000 0.973 231 T CA -0.328 61.861 62.100 0.148 0.000 0.996 231 T CB 0.749 69.714 68.868 0.163 0.000 0.927 231 T HN 0.319 nan 8.240 nan 0.000 0.456 232 T N 3.749 118.351 114.554 0.081 0.000 2.847 232 T HA 0.372 4.718 4.350 -0.007 0.000 0.291 232 T C -0.377 174.343 174.700 0.033 0.000 0.998 232 T CA -0.722 61.409 62.100 0.051 0.000 0.967 232 T CB 1.581 70.482 68.868 0.055 0.000 0.954 232 T HN 0.451 nan 8.240 nan 0.000 0.441 233 Q N 2.440 122.244 119.800 0.007 0.000 2.261 233 Q HA 0.734 5.070 4.340 -0.007 0.000 0.252 233 Q C -0.929 175.079 176.000 0.014 0.000 0.915 233 Q CA -0.302 55.497 55.803 -0.007 0.000 0.915 233 Q CB 0.940 29.646 28.738 -0.054 0.000 1.204 233 Q HN 0.888 nan 8.270 nan 0.000 0.421 234 A N 3.770 126.609 122.820 0.031 0.000 2.610 234 A HA 0.679 4.995 4.320 -0.007 0.000 0.291 234 A C -1.507 176.100 177.584 0.038 0.000 1.086 234 A CA -0.935 51.123 52.037 0.034 0.000 0.677 234 A CB 1.548 20.575 19.000 0.045 0.000 1.278 234 A HN 0.789 nan 8.150 nan 0.000 0.414 235 N N 0.448 119.164 118.700 0.026 0.000 2.518 235 N HA 0.561 5.297 4.740 -0.007 0.000 0.254 235 N C -1.077 174.431 175.510 -0.004 0.000 0.979 235 N CA -0.249 52.806 53.050 0.009 0.000 0.930 235 N CB 1.285 39.768 38.487 -0.007 0.000 1.152 235 N HN 0.570 nan 8.380 nan 0.000 0.505 236 K N 0.702 121.100 120.400 -0.003 0.000 2.509 236 K HA 0.412 4.728 4.320 -0.007 0.000 0.266 236 K C -1.226 175.349 176.600 -0.041 0.000 0.987 236 K CA -0.908 55.385 56.287 0.011 0.000 0.868 236 K CB 1.455 34.009 32.500 0.090 0.000 1.421 236 K HN 0.430 nan 8.250 nan 0.000 0.444 237 H N 0.934 120.039 119.070 0.058 0.000 2.652 237 H HA 0.239 4.791 4.556 -0.006 0.000 0.349 237 H C 0.034 175.379 175.328 0.027 0.000 1.099 237 H CA -0.300 55.776 56.048 0.045 0.000 1.417 237 H CB 0.369 30.152 29.762 0.036 0.000 1.457 237 H HN 0.413 nan 8.280 nan 0.000 0.568 238 I N 0.241 120.876 120.570 0.109 0.000 2.607 238 I HA 0.540 4.706 4.170 -0.007 0.000 0.305 238 I C -0.739 175.291 176.117 -0.145 0.000 0.995 238 I CA -0.866 60.412 61.300 -0.037 0.000 1.148 238 I CB 1.547 39.566 38.000 0.031 0.000 1.323 238 I HN 0.406 nan 8.210 nan 0.000 0.461 239 I N 5.724 126.076 120.570 -0.364 0.000 2.447 239 I HA 0.446 4.612 4.170 -0.007 0.000 0.287 239 I C -0.451 175.426 176.117 -0.398 0.000 1.023 239 I CA -0.903 60.225 61.300 -0.287 0.000 1.083 239 I CB 1.920 39.789 38.000 -0.218 0.000 1.245 239 I HN 0.550 nan 8.210 nan 0.000 0.434 240 V N 2.728 122.507 119.914 -0.225 0.000 2.864 240 V HA 0.920 5.036 4.120 -0.007 0.000 0.314 240 V C 0.044 176.080 176.094 -0.096 0.000 1.073 240 V CA -0.727 61.462 62.300 -0.185 0.000 0.956 240 V CB 1.708 33.411 31.823 -0.201 0.000 1.023 240 V HN 0.737 nan 8.190 nan 0.000 0.435 241 A N 2.293 125.074 122.820 -0.065 0.000 2.309 241 A HA 0.727 5.043 4.320 -0.007 0.000 0.298 241 A C -0.034 177.463 177.584 -0.145 0.000 1.165 241 A CA -0.293 51.730 52.037 -0.024 0.000 0.821 241 A CB 0.266 19.324 19.000 0.095 0.000 1.102 241 A HN 1.142 nan 8.150 nan 0.000 0.500 242 c N 1.570 120.066 118.600 -0.173 0.000 2.493 242 c HA 0.914 5.480 4.570 -0.007 0.000 0.326 242 c C 0.003 173.799 174.090 -0.490 0.000 1.200 242 c CA -0.490 55.517 56.329 -0.537 0.000 1.739 242 c CB 1.277 43.160 42.510 -1.045 0.000 2.300 242 c HN 0.953 nan 8.230 nan 0.000 0.500 243 E N 0.445 120.384 120.200 -0.435 0.000 2.390 243 E HA 0.538 4.884 4.350 -0.007 0.000 0.280 243 E C -0.275 176.342 176.600 0.028 0.000 0.992 243 E CA 0.602 56.969 56.400 -0.055 0.000 0.790 243 E CB 2.114 31.805 29.700 -0.014 0.000 1.248 243 E HN 1.394 nan 8.360 nan 0.000 0.447 244 G N 2.447 111.347 108.800 0.167 0.000 2.728 244 G HA2 -0.189 3.767 3.960 -0.007 0.000 0.294 244 G HA3 -0.189 3.767 3.960 -0.007 0.000 0.294 244 G C -0.921 174.061 174.900 0.137 0.000 1.342 244 G CA -0.201 44.964 45.100 0.107 0.000 0.866 244 G HN 0.541 nan 8.290 nan 0.000 0.534 245 N N 1.124 119.865 118.700 0.068 0.000 2.540 245 N HA 0.651 5.387 4.740 -0.007 0.000 0.275 245 N C -1.877 173.649 175.510 0.027 0.000 1.053 245 N CA -1.149 51.931 53.050 0.049 0.000 0.876 245 N CB 0.963 39.465 38.487 0.025 0.000 1.284 245 N HN 0.659 nan 8.380 nan 0.000 0.518 246 P HA 0.133 nan 4.420 nan 0.000 0.272 246 P C -1.001 176.344 177.300 0.075 0.000 1.223 246 P CA -0.123 63.000 63.100 0.039 0.000 0.784 246 P CB 0.314 32.022 31.700 0.013 0.000 0.923 247 Y N 2.454 122.709 120.300 -0.074 0.000 2.585 247 Y HA 0.378 4.925 4.550 -0.006 0.000 0.354 247 Y C 0.068 175.889 175.900 -0.131 0.000 1.024 247 Y CA -0.426 57.617 58.100 -0.096 0.000 1.321 247 Y CB -0.244 38.152 38.460 -0.107 0.000 1.151 247 Y HN 0.229 nan 8.280 nan 0.000 0.525 248 V N 4.021 123.755 119.914 -0.299 0.000 3.130 248 V HA 0.740 4.856 4.120 -0.007 0.000 0.310 248 V C -2.975 172.847 176.094 -0.453 0.000 1.158 248 V CA -3.351 58.758 62.300 -0.317 0.000 1.029 248 V CB 2.020 33.735 31.823 -0.180 0.000 1.057 248 V HN 0.453 nan 8.190 nan 0.000 0.436 249 P HA 0.272 nan 4.420 nan 0.000 0.267 249 P C 0.492 177.330 177.300 -0.770 0.000 1.205 249 P CA 0.341 62.949 63.100 -0.822 0.000 0.765 249 P CB 0.989 31.863 31.700 -1.377 0.000 0.828 250 V N -0.147 119.435 119.914 -0.553 0.000 3.548 250 V HA 0.351 4.467 4.120 -0.007 0.000 0.279 250 V C 0.114 175.927 176.094 -0.468 0.000 1.446 250 V CA 0.535 62.581 62.300 -0.424 0.000 1.023 250 V CB -0.437 31.134 31.823 -0.419 0.000 0.820 250 V HN 0.449 nan 8.190 nan 0.000 0.438 251 H N -0.297 118.816 119.070 0.071 0.000 2.996 251 H HA 0.478 5.030 4.556 -0.007 0.000 0.368 251 H C -1.907 173.579 175.328 0.263 0.000 1.185 251 H CA -0.870 55.321 56.048 0.238 0.000 1.160 251 H CB 2.376 32.195 29.762 0.095 0.000 1.820 251 H HN 0.230 nan 8.280 nan 0.000 0.547 252 F N 2.059 122.121 119.950 0.187 0.000 2.371 252 F HA 0.117 4.641 4.527 -0.005 0.000 0.363 252 F C 0.983 176.749 175.800 -0.056 0.000 1.122 252 F CA -0.260 57.700 58.000 -0.067 0.000 1.129 252 F CB 0.550 39.097 39.000 -0.754 0.000 1.173 252 F HN 0.552 nan 8.300 nan 0.000 0.489 253 D N 3.605 123.844 120.400 -0.269 0.000 2.162 253 D HA 0.331 4.967 4.640 -0.007 0.000 0.205 253 D C -0.099 176.123 176.300 -0.130 0.000 0.964 253 D CA 1.263 55.177 54.000 -0.144 0.000 0.847 253 D CB 0.414 41.126 40.800 -0.147 0.000 0.988 253 D HN 0.595 nan 8.370 nan 0.000 0.480 254 A N -1.248 121.367 122.820 -0.343 0.000 2.522 254 A HA 0.540 4.856 4.320 -0.007 0.000 0.291 254 A C -1.345 176.137 177.584 -0.169 0.000 1.039 254 A CA -0.283 51.691 52.037 -0.106 0.000 0.643 254 A CB 0.552 19.516 19.000 -0.061 0.000 1.310 254 A HN 0.179 nan 8.150 nan 0.000 0.436 255 S N -0.544 115.207 115.700 0.086 0.000 2.542 255 S HA 0.912 5.378 4.470 -0.007 0.000 0.293 255 S C -0.183 174.469 174.600 0.087 0.000 1.089 255 S CA 0.026 58.292 58.200 0.111 0.000 0.961 255 S CB 1.206 64.555 63.200 0.249 0.000 1.062 255 S HN 2.317 nan 8.310 nan 0.000 0.483 256 V N 0.000 119.975 119.914 0.102 0.000 2.409 256 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 256 V CA 0.000 62.357 62.300 0.095 0.000 1.235 256 V CB 0.000 31.849 31.823 0.044 0.000 1.184 256 V HN 0.000 nan 8.190 nan 0.000 0.556