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 1r9s_1_E DATA FIRST_RESID 2 DATA SEQUENCE DQENERNISR LWRAFRTVKE MVKDRGYFIT QEEVELPLED FKAKYCDSMG DATA SEQUENCE RPQRKMMSFQ ANPTEESISK FPDMGSLWVE FCDEPSVGVK TMKTFVIHIQ DATA SEQUENCE EKNFQTGIFV YQNNITPSAM KLVPSIPPAT IETFNEAALV VNITHHELVP DATA SEQUENCE KHIRLSSDEK RELLKRYRLK ESQLPRIQRA DPVALYLGLK RGEVVKIIRK DATA SEQUENCE SETSGRYASY RICM 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.297 176.300 -0.006 0.000 2.045 2 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 2 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 3 Q N 0.607 120.404 119.800 -0.004 0.000 0.736 3 Q HA -0.212 4.128 4.340 -0.000 0.000 0.306 3 Q C -0.804 175.196 176.000 -0.001 0.000 1.069 3 Q CA 1.029 56.830 55.803 -0.002 0.000 0.463 3 Q CB -1.109 27.628 28.738 -0.001 0.000 5.195 3 Q HN -0.067 nan 8.270 nan 0.000 0.371 4 E N 0.186 120.386 120.200 0.001 0.000 2.437 4 E HA 0.094 4.444 4.350 -0.000 0.000 0.189 4 E C 0.893 177.496 176.600 0.005 0.000 1.054 4 E CA 0.384 56.786 56.400 0.003 0.000 0.874 4 E CB -0.316 29.386 29.700 0.003 0.000 1.011 4 E HN 0.453 nan 8.360 nan 0.000 0.474 5 N N 1.311 120.014 118.700 0.004 0.000 2.250 5 N HA -0.156 4.584 4.740 -0.000 0.000 0.181 5 N C 1.631 177.146 175.510 0.008 0.000 1.017 5 N CA 0.775 53.830 53.050 0.007 0.000 0.866 5 N CB 0.380 38.870 38.487 0.005 0.000 0.985 5 N HN 0.035 nan 8.380 nan 0.000 0.429 6 E N 1.533 121.735 120.200 0.002 0.000 2.085 6 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 6 E C 2.136 178.737 176.600 0.001 0.000 0.994 6 E CA 1.488 57.886 56.400 -0.003 0.000 0.801 6 E CB -0.203 29.490 29.700 -0.011 0.000 0.743 6 E HN 0.538 nan 8.360 nan 0.000 0.453 7 R N 0.007 120.510 120.500 0.006 0.000 2.062 7 R HA 0.007 4.347 4.340 -0.000 0.000 0.226 7 R C 2.130 178.440 176.300 0.016 0.000 1.125 7 R CA 1.402 57.509 56.100 0.012 0.000 0.966 7 R CB -0.833 29.472 30.300 0.009 0.000 0.861 7 R HN 0.052 nan 8.270 nan 0.000 0.433 8 N N 0.916 119.625 118.700 0.014 0.000 2.588 8 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 8 N C 1.249 176.773 175.510 0.024 0.000 1.094 8 N CA 1.020 54.080 53.050 0.016 0.000 0.921 8 N CB 0.088 38.585 38.487 0.016 0.000 0.959 8 N HN 0.490 nan 8.380 nan 0.000 0.448 9 I N -1.284 119.303 120.570 0.028 0.000 2.947 9 I HA -0.067 4.103 4.170 -0.000 0.000 0.263 9 I C 2.158 178.287 176.117 0.020 0.000 1.130 9 I CA 0.064 61.386 61.300 0.037 0.000 1.448 9 I CB -0.461 37.572 38.000 0.055 0.000 1.222 9 I HN -0.042 nan 8.210 nan 0.000 0.453 10 S N 0.967 116.691 115.700 0.040 0.000 2.441 10 S HA -0.210 4.260 4.470 -0.000 0.000 0.242 10 S C 2.078 176.759 174.600 0.134 0.000 1.018 10 S CA 1.682 59.959 58.200 0.129 0.000 0.988 10 S CB -0.194 63.065 63.200 0.097 0.000 0.778 10 S HN 0.307 nan 8.310 nan 0.000 0.498 11 R N -0.221 120.304 120.500 0.041 0.000 2.052 11 R HA 0.125 4.465 4.340 -0.000 0.000 0.224 11 R C 2.259 178.537 176.300 -0.037 0.000 1.149 11 R CA 1.117 57.215 56.100 -0.005 0.000 0.962 11 R CB -0.810 29.488 30.300 -0.004 0.000 0.856 11 R HN 0.319 nan 8.270 nan 0.000 0.433 12 L N 0.841 122.052 121.223 -0.021 0.000 2.189 12 L HA -0.183 4.157 4.340 -0.000 0.000 0.214 12 L C 1.952 178.728 176.870 -0.155 0.000 1.097 12 L CA 1.577 56.403 54.840 -0.024 0.000 0.764 12 L CB -0.507 41.565 42.059 0.023 0.000 0.900 12 L HN 0.311 nan 8.230 nan 0.000 0.436 13 W N 0.588 121.559 121.300 -0.548 0.000 2.378 13 W HA -0.142 4.518 4.660 0.000 0.000 0.313 13 W C 2.585 178.873 176.519 -0.386 0.000 1.197 13 W CA 1.748 58.517 57.345 -0.960 0.000 1.304 13 W CB -0.398 28.509 29.460 -0.922 0.000 1.148 13 W HN 0.012 nan 8.180 nan 0.000 0.494 14 R N 0.274 120.454 120.500 -0.533 0.000 2.070 14 R HA -0.115 4.225 4.340 -0.000 0.000 0.233 14 R C 2.473 178.587 176.300 -0.311 0.000 1.137 14 R CA 1.764 57.495 56.100 -0.614 0.000 0.945 14 R CB -1.295 28.772 30.300 -0.389 0.000 0.845 14 R HN 0.255 nan 8.270 nan 0.000 0.430 15 A N 1.248 123.984 122.820 -0.139 0.000 1.927 15 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 15 A C 1.944 179.562 177.584 0.056 0.000 1.185 15 A CA 1.512 53.541 52.037 -0.013 0.000 0.639 15 A CB -0.723 18.319 19.000 0.069 0.000 0.820 15 A HN 0.323 nan 8.150 nan 0.000 0.451 16 F N 0.433 120.311 119.950 -0.121 0.000 1.997 16 F HA -0.203 4.324 4.527 0.000 0.000 0.296 16 F C 2.416 178.126 175.800 -0.150 0.000 1.160 16 F CA 2.185 60.131 58.000 -0.090 0.000 1.176 16 F CB -0.755 38.120 39.000 -0.207 0.000 0.964 16 F HN 0.305 nan 8.300 nan 0.000 0.484 17 R N -0.431 119.937 120.500 -0.220 0.000 2.196 17 R HA -0.258 4.082 4.340 -0.000 0.000 0.259 17 R C 1.962 178.123 176.300 -0.232 0.000 1.154 17 R CA 2.634 58.557 56.100 -0.296 0.000 0.976 17 R CB -1.051 28.981 30.300 -0.447 0.000 0.888 17 R HN 0.393 nan 8.270 nan 0.000 0.453 18 T N -0.011 114.434 114.554 -0.183 0.000 2.770 18 T HA -0.039 4.311 4.350 -0.000 0.000 0.263 18 T C 1.745 176.380 174.700 -0.108 0.000 1.039 18 T CA 1.394 63.432 62.100 -0.103 0.000 1.142 18 T CB -0.072 68.760 68.868 -0.060 0.000 0.868 18 T HN 0.108 nan 8.240 nan 0.000 0.435 19 V N 1.644 121.478 119.914 -0.134 0.000 2.867 19 V HA -0.116 4.004 4.120 -0.000 0.000 0.260 19 V C 2.433 178.416 176.094 -0.185 0.000 1.099 19 V CA 1.253 63.455 62.300 -0.164 0.000 1.122 19 V CB -0.520 31.230 31.823 -0.122 0.000 0.708 19 V HN 0.336 nan 8.190 nan 0.000 0.490 20 K N 0.150 120.393 120.400 -0.263 0.000 2.067 20 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 20 K C 2.099 178.623 176.600 -0.127 0.000 1.048 20 K CA 1.045 57.191 56.287 -0.235 0.000 0.954 20 K CB -0.187 32.085 32.500 -0.380 0.000 0.737 20 K HN 0.554 nan 8.250 nan 0.000 0.444 21 E N 1.026 121.160 120.200 -0.110 0.000 2.058 21 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 21 E C 2.042 178.612 176.600 -0.051 0.000 0.997 21 E CA 1.419 57.794 56.400 -0.041 0.000 0.801 21 E CB -0.210 29.489 29.700 -0.001 0.000 0.746 21 E HN 0.190 nan 8.360 nan 0.000 0.450 22 M N 0.866 120.385 119.600 -0.134 0.000 2.082 22 M HA -0.228 4.252 4.480 -0.000 0.000 0.258 22 M C 2.247 178.375 176.300 -0.286 0.000 1.071 22 M CA 1.722 56.773 55.300 -0.415 0.000 1.103 22 M CB -0.125 32.157 32.600 -0.530 0.000 1.307 22 M HN -0.004 nan 8.290 nan 0.000 0.409 23 V N 1.360 121.171 119.914 -0.171 0.000 2.332 23 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 23 V C 2.403 178.556 176.094 0.098 0.000 1.055 23 V CA 2.428 64.714 62.300 -0.023 0.000 1.038 23 V CB -1.275 30.497 31.823 -0.086 0.000 0.651 23 V HN 0.664 nan 8.190 nan 0.000 0.450 24 K N 0.275 120.687 120.400 0.021 0.000 2.057 24 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 24 K C 1.650 178.244 176.600 -0.011 0.000 1.049 24 K CA 2.143 58.440 56.287 0.017 0.000 0.931 24 K CB -0.426 32.057 32.500 -0.027 0.000 0.714 24 K HN 0.390 nan 8.250 nan 0.000 0.440 25 D N 1.042 121.430 120.400 -0.020 0.000 2.117 25 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 25 D C 2.011 178.266 176.300 -0.075 0.000 0.982 25 D CA 0.971 54.965 54.000 -0.010 0.000 0.828 25 D CB -0.173 40.674 40.800 0.078 0.000 0.967 25 D HN 0.296 nan 8.370 nan 0.000 0.464 26 R N 0.004 120.432 120.500 -0.119 0.000 2.200 26 R HA -0.004 4.336 4.340 -0.000 0.000 0.234 26 R C 0.807 176.870 176.300 -0.394 0.000 1.127 26 R CA 1.015 56.996 56.100 -0.199 0.000 0.989 26 R CB -0.065 30.178 30.300 -0.095 0.000 0.869 26 R HN 0.208 nan 8.270 nan 0.000 0.459 27 G N -0.135 108.453 108.800 -0.354 0.000 2.978 27 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.193 27 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.193 27 G C -0.981 173.525 174.900 -0.657 0.000 1.038 27 G CA -0.857 43.978 45.100 -0.442 0.000 1.103 27 G HN 0.222 nan 8.290 nan 0.000 0.574 28 Y N -0.917 119.362 120.300 -0.035 0.000 2.544 28 Y HA 0.578 5.128 4.550 -0.000 0.000 0.342 28 Y C 0.056 176.000 175.900 0.072 0.000 1.062 28 Y CA -1.400 56.710 58.100 0.016 0.000 1.023 28 Y CB 1.687 40.127 38.460 -0.033 0.000 1.308 28 Y HN 0.371 nan 8.280 nan 0.000 0.457 29 F N 5.123 125.174 119.950 0.169 0.000 2.502 29 F HA 0.530 5.057 4.527 -0.000 0.000 0.371 29 F C -0.667 175.206 175.800 0.122 0.000 1.083 29 F CA -0.157 57.912 58.000 0.114 0.000 1.174 29 F CB -0.089 38.970 39.000 0.097 0.000 1.096 29 F HN 0.251 nan 8.300 nan 0.000 0.545 30 I N 6.464 126.699 120.570 -0.560 0.000 2.586 30 I HA 0.062 4.232 4.170 -0.000 0.000 0.281 30 I C -0.166 175.654 176.117 -0.495 0.000 1.145 30 I CA -0.794 60.258 61.300 -0.413 0.000 1.073 30 I CB 1.702 39.636 38.000 -0.111 0.000 1.238 30 I HN 0.608 nan 8.210 nan 0.000 0.461 31 T N 0.773 114.993 114.554 -0.556 0.000 2.836 31 T HA -0.151 4.199 4.350 -0.000 0.000 0.343 31 T C 0.882 175.488 174.700 -0.158 0.000 1.081 31 T CA 0.242 62.155 62.100 -0.311 0.000 1.126 31 T CB 1.116 69.914 68.868 -0.116 0.000 1.060 31 T HN 0.663 nan 8.240 nan 0.000 0.536 32 Q N 0.909 120.654 119.800 -0.091 0.000 2.119 32 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 32 Q C 2.152 178.143 176.000 -0.015 0.000 0.972 32 Q CA 2.008 57.785 55.803 -0.044 0.000 0.847 32 Q CB -0.293 28.434 28.738 -0.018 0.000 0.903 32 Q HN 0.893 nan 8.270 nan 0.000 0.433 33 E N 0.356 120.556 120.200 0.001 0.000 2.012 33 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 33 E C 1.873 178.500 176.600 0.045 0.000 1.007 33 E CA 1.310 57.729 56.400 0.031 0.000 0.816 33 E CB -0.319 29.406 29.700 0.042 0.000 0.762 33 E HN 0.540 nan 8.360 nan 0.000 0.451 34 E N 0.678 120.896 120.200 0.030 0.000 2.284 34 E HA -0.224 4.126 4.350 -0.000 0.000 0.200 34 E C 1.804 178.425 176.600 0.034 0.000 1.008 34 E CA 1.079 57.507 56.400 0.046 0.000 0.829 34 E CB 0.180 29.886 29.700 0.010 0.000 0.744 34 E HN 0.073 nan 8.360 nan 0.000 0.491 35 V N 0.478 120.392 119.914 -0.001 0.000 2.374 35 V HA -0.097 4.023 4.120 -0.000 0.000 0.241 35 V C 1.385 177.500 176.094 0.036 0.000 1.034 35 V CA 1.348 63.633 62.300 -0.024 0.000 1.037 35 V CB -0.235 31.561 31.823 -0.046 0.000 0.682 35 V HN 0.167 nan 8.190 nan 0.000 0.463 36 E N 0.961 121.193 120.200 0.054 0.000 2.352 36 E HA 0.000 4.350 4.350 -0.000 0.000 0.197 36 E C 0.133 176.836 176.600 0.173 0.000 1.224 36 E CA -0.253 56.203 56.400 0.094 0.000 1.118 36 E CB -0.236 29.504 29.700 0.066 0.000 1.198 36 E HN 0.288 nan 8.360 nan 0.000 0.454 37 L N 2.898 124.260 121.223 0.231 0.000 2.530 37 L HA 0.090 4.430 4.340 -0.000 0.000 0.273 37 L C -2.075 175.058 176.870 0.438 0.000 1.141 37 L CA -1.499 53.525 54.840 0.306 0.000 0.905 37 L CB 0.149 42.434 42.059 0.377 0.000 1.202 37 L HN -0.087 nan 8.230 nan 0.000 0.473 38 P HA -0.097 nan 4.420 nan 0.000 0.270 38 P C 0.671 177.815 177.300 -0.259 0.000 1.223 38 P CA -0.332 62.820 63.100 0.088 0.000 0.785 38 P CB 0.856 32.565 31.700 0.015 0.000 0.923 39 L N 1.582 122.253 121.223 -0.920 0.000 2.046 39 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 39 L C 2.403 178.993 176.870 -0.468 0.000 1.077 39 L CA 1.882 55.956 54.840 -1.277 0.000 0.747 39 L CB -1.149 40.051 42.059 -1.432 0.000 0.896 39 L HN 0.376 nan 8.230 nan 0.000 0.432 40 E N 0.139 120.156 120.200 -0.304 0.000 2.021 40 E HA -0.303 4.047 4.350 -0.000 0.000 0.200 40 E C 1.831 178.381 176.600 -0.082 0.000 1.015 40 E CA 2.287 58.596 56.400 -0.152 0.000 0.824 40 E CB -0.281 29.353 29.700 -0.110 0.000 0.762 40 E HN 0.633 nan 8.360 nan 0.000 0.454 41 D N -0.631 119.740 120.400 -0.048 0.000 2.221 41 D HA -0.157 4.483 4.640 -0.000 0.000 0.204 41 D C 1.608 177.937 176.300 0.048 0.000 0.982 41 D CA 0.737 54.741 54.000 0.007 0.000 0.857 41 D CB -0.247 40.579 40.800 0.043 0.000 0.934 41 D HN 0.158 nan 8.370 nan 0.000 0.475 42 F N 1.397 121.276 119.950 -0.118 0.000 2.206 42 F HA -0.055 4.472 4.527 0.000 0.000 0.298 42 F C 1.758 177.526 175.800 -0.054 0.000 1.090 42 F CA 1.099 59.047 58.000 -0.087 0.000 1.323 42 F CB 0.151 39.014 39.000 -0.228 0.000 1.028 42 F HN -0.218 nan 8.300 nan 0.000 0.492 43 K N 0.188 120.606 120.400 0.029 0.000 2.097 43 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 43 K C 2.029 178.564 176.600 -0.108 0.000 1.050 43 K CA 1.012 57.274 56.287 -0.041 0.000 0.938 43 K CB -0.445 32.044 32.500 -0.020 0.000 0.718 43 K HN 0.268 nan 8.250 nan 0.000 0.442 44 A N 1.171 123.937 122.820 -0.090 0.000 2.248 44 A HA -0.105 4.215 4.320 -0.000 0.000 0.210 44 A C 1.800 179.293 177.584 -0.151 0.000 1.174 44 A CA 1.166 53.144 52.037 -0.098 0.000 0.750 44 A CB -0.163 18.797 19.000 -0.067 0.000 0.780 44 A HN 0.223 nan 8.150 nan 0.000 0.478 45 K N -2.961 117.310 120.400 -0.216 0.000 2.550 45 K HA 0.186 4.506 4.320 -0.000 0.000 0.205 45 K C 0.141 176.356 176.600 -0.643 0.000 1.429 45 K CA 0.209 56.263 56.287 -0.389 0.000 0.997 45 K CB 0.519 32.794 32.500 -0.374 0.000 1.328 45 K HN 0.355 nan 8.250 nan 0.000 0.546 46 Y N -0.277 119.661 120.300 -0.603 0.000 2.527 46 Y HA 0.298 4.848 4.550 0.000 0.000 0.247 46 Y C 0.706 176.362 175.900 -0.408 0.000 1.138 46 Y CA -0.859 56.883 58.100 -0.597 0.000 1.228 46 Y CB 0.161 38.038 38.460 -0.970 0.000 1.252 46 Y HN -0.020 nan 8.280 nan 0.000 0.531 47 C N 0.895 120.080 119.300 -0.192 0.000 2.596 47 C HA 0.375 4.835 4.460 -0.000 0.000 0.372 47 C C 0.716 175.649 174.990 -0.094 0.000 1.881 47 C CA -0.284 58.672 59.018 -0.105 0.000 1.902 47 C CB 0.685 28.383 27.740 -0.071 0.000 1.922 47 C HN 0.542 nan 8.230 nan 0.000 0.495 48 D N -0.787 119.576 120.400 -0.062 0.000 2.758 48 D HA 0.175 4.815 4.640 -0.000 0.000 0.262 48 D C 0.764 177.036 176.300 -0.047 0.000 1.113 48 D CA 0.167 54.134 54.000 -0.055 0.000 1.114 48 D CB 0.597 41.374 40.800 -0.038 0.000 1.363 48 D HN 0.491 nan 8.370 nan 0.000 0.617 49 S N -0.758 114.918 115.700 -0.038 0.000 2.419 49 S HA -0.199 4.271 4.470 -0.000 0.000 0.233 49 S C 1.807 176.391 174.600 -0.026 0.000 1.016 49 S CA 1.131 59.311 58.200 -0.033 0.000 0.974 49 S CB -0.391 62.792 63.200 -0.027 0.000 0.786 49 S HN 0.450 nan 8.310 nan 0.000 0.492 50 M N 1.324 120.910 119.600 -0.023 0.000 2.486 50 M HA 0.360 4.840 4.480 -0.000 0.000 0.264 50 M C 1.383 177.673 176.300 -0.017 0.000 1.125 50 M CA 1.024 56.314 55.300 -0.017 0.000 1.144 50 M CB 0.020 32.613 32.600 -0.012 0.000 1.353 50 M HN 0.544 nan 8.290 nan 0.000 0.466 51 G N 0.598 109.386 108.800 -0.020 0.000 2.164 51 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.154 51 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.154 51 G C -0.100 174.795 174.900 -0.008 0.000 1.014 51 G CA -0.393 44.697 45.100 -0.017 0.000 0.683 51 G HN 0.421 nan 8.290 nan 0.000 0.500 52 R N 1.255 121.750 120.500 -0.008 0.000 2.532 52 R HA 0.520 4.860 4.340 -0.000 0.000 0.295 52 R C -2.412 173.886 176.300 -0.003 0.000 0.968 52 R CA -1.875 54.226 56.100 0.001 0.000 0.916 52 R CB 1.945 32.245 30.300 0.002 0.000 1.124 52 R HN 0.121 nan 8.270 nan 0.000 0.463 53 P HA -0.050 nan 4.420 nan 0.000 0.269 53 P C -0.941 176.351 177.300 -0.012 0.000 1.209 53 P CA -0.034 63.069 63.100 0.006 0.000 0.776 53 P CB 0.869 32.604 31.700 0.058 0.000 0.876 54 Q N 2.748 122.526 119.800 -0.037 0.000 2.721 54 Q HA 0.189 4.529 4.340 -0.000 0.000 0.257 54 Q C 1.339 177.327 176.000 -0.021 0.000 1.070 54 Q CA -0.424 55.364 55.803 -0.026 0.000 0.910 54 Q CB 0.792 29.503 28.738 -0.045 0.000 1.163 54 Q HN 0.473 nan 8.270 nan 0.000 0.501 55 R N 0.564 121.057 120.500 -0.011 0.000 2.119 55 R HA -0.185 4.154 4.340 -0.000 0.000 0.246 55 R C 1.434 177.760 176.300 0.044 0.000 1.146 55 R CA 1.484 57.572 56.100 -0.020 0.000 0.962 55 R CB 0.119 30.449 30.300 0.049 0.000 0.863 55 R HN 0.295 nan 8.270 nan 0.000 0.442 56 K N 0.214 120.664 120.400 0.082 0.000 2.442 56 K HA -0.115 4.205 4.320 -0.000 0.000 0.198 56 K C 1.885 178.558 176.600 0.122 0.000 1.044 56 K CA 0.843 57.208 56.287 0.129 0.000 0.948 56 K CB -0.045 32.523 32.500 0.113 0.000 0.762 56 K HN 0.272 nan 8.250 nan 0.000 0.472 57 M N 0.013 119.652 119.600 0.065 0.000 2.514 57 M HA -0.002 4.478 4.480 -0.000 0.000 0.258 57 M C 1.603 177.962 176.300 0.098 0.000 1.119 57 M CA 0.859 56.175 55.300 0.028 0.000 1.111 57 M CB 0.223 32.777 32.600 -0.075 0.000 1.390 57 M HN 0.111 nan 8.290 nan 0.000 0.475 58 M N -0.346 119.338 119.600 0.139 0.000 2.115 58 M HA 0.010 4.490 4.480 -0.000 0.000 0.261 58 M C 0.746 177.217 176.300 0.285 0.000 1.079 58 M CA 0.348 55.726 55.300 0.131 0.000 1.143 58 M CB -0.432 31.811 32.600 -0.595 0.000 1.332 58 M HN 0.000 nan 8.290 nan 0.000 0.421 59 S N 2.544 118.437 115.700 0.322 0.000 4.004 59 S HA -0.087 4.383 4.470 -0.000 0.000 0.480 59 S C -0.373 174.242 174.600 0.025 0.000 1.098 59 S CA 0.419 58.744 58.200 0.209 0.000 1.033 59 S CB -1.236 62.087 63.200 0.205 0.000 0.714 59 S HN 0.365 nan 8.310 nan 0.000 0.501 60 F N 0.460 120.134 119.950 -0.460 0.000 2.640 60 F HA 0.715 5.242 4.527 -0.000 0.000 0.324 60 F C -0.506 174.988 175.800 -0.510 0.000 1.077 60 F CA -1.490 56.316 58.000 -0.323 0.000 0.965 60 F CB 1.519 40.529 39.000 0.017 0.000 1.351 60 F HN 0.369 nan 8.300 nan 0.000 0.487 61 Q N 1.888 121.588 119.800 -0.167 0.000 2.342 61 Q HA 0.758 5.098 4.340 -0.000 0.000 0.267 61 Q C -1.861 173.995 176.000 -0.240 0.000 1.038 61 Q CA -1.071 54.642 55.803 -0.150 0.000 0.832 61 Q CB 2.183 31.154 28.738 0.388 0.000 1.323 61 Q HN 1.080 nan 8.270 nan 0.000 0.448 62 A N 3.864 126.435 122.820 -0.415 0.000 2.449 62 A HA 0.669 4.989 4.320 -0.000 0.000 0.302 62 A C -1.312 176.144 177.584 -0.213 0.000 1.048 62 A CA -0.801 51.093 52.037 -0.238 0.000 0.708 62 A CB 1.635 20.437 19.000 -0.329 0.000 1.274 62 A HN 0.838 nan 8.150 nan 0.000 0.410 63 N N 0.769 119.502 118.700 0.055 0.000 2.362 63 N HA 0.561 5.301 4.740 -0.000 0.000 0.299 63 N C -3.006 172.755 175.510 0.418 0.000 1.170 63 N CA -1.501 51.660 53.050 0.186 0.000 0.825 63 N CB 1.879 40.461 38.487 0.159 0.000 1.299 63 N HN 0.271 nan 8.380 nan 0.000 0.502 64 P HA -0.010 nan 4.420 nan 0.000 0.265 64 P C 0.157 177.555 177.300 0.163 0.000 1.193 64 P CA 0.150 63.391 63.100 0.235 0.000 0.765 64 P CB 0.220 31.995 31.700 0.124 0.000 0.823 65 T N -0.605 114.026 114.554 0.128 0.000 2.766 65 T HA 0.113 4.463 4.350 -0.000 0.000 0.295 65 T C 0.974 175.716 174.700 0.071 0.000 1.024 65 T CA -0.251 61.926 62.100 0.130 0.000 1.018 65 T CB 0.486 69.455 68.868 0.167 0.000 1.002 65 T HN 0.366 nan 8.240 nan 0.000 0.532 66 E N -0.472 119.756 120.200 0.047 0.000 2.435 66 E HA -0.021 4.329 4.350 -0.000 0.000 0.195 66 E C 1.865 178.495 176.600 0.050 0.000 1.029 66 E CA 0.263 56.687 56.400 0.039 0.000 0.865 66 E CB 0.099 29.808 29.700 0.017 0.000 0.833 66 E HN 0.862 nan 8.360 nan 0.000 0.510 67 E N 0.403 120.638 120.200 0.060 0.000 2.216 67 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 67 E C 1.537 178.187 176.600 0.083 0.000 0.988 67 E CA 0.682 57.122 56.400 0.067 0.000 0.834 67 E CB 0.283 30.027 29.700 0.072 0.000 0.772 67 E HN 0.022 nan 8.360 nan 0.000 0.479 68 S N 0.619 116.363 115.700 0.072 0.000 2.371 68 S HA 0.005 4.475 4.470 -0.000 0.000 0.221 68 S C 1.908 176.607 174.600 0.165 0.000 1.036 68 S CA 0.536 58.789 58.200 0.089 0.000 0.965 68 S CB -0.112 63.048 63.200 -0.068 0.000 0.845 68 S HN 0.283 nan 8.310 nan 0.000 0.475 69 I N 1.819 122.451 120.570 0.103 0.000 2.423 69 I HA -0.190 3.980 4.170 -0.000 0.000 0.254 69 I C 2.585 178.759 176.117 0.096 0.000 1.151 69 I CA 0.822 62.186 61.300 0.107 0.000 1.421 69 I CB -0.435 37.609 38.000 0.073 0.000 1.079 69 I HN 0.296 nan 8.210 nan 0.000 0.431 70 S N 0.802 116.553 115.700 0.085 0.000 2.370 70 S HA -0.219 4.251 4.470 -0.000 0.000 0.226 70 S C 2.046 176.668 174.600 0.037 0.000 1.033 70 S CA 1.624 59.857 58.200 0.054 0.000 1.011 70 S CB 0.029 63.260 63.200 0.052 0.000 0.852 70 S HN 0.417 nan 8.310 nan 0.000 0.457 71 K N -1.000 119.445 120.400 0.075 0.000 2.141 71 K HA 0.144 4.464 4.320 -0.000 0.000 0.202 71 K C -0.365 176.109 176.600 -0.210 0.000 1.045 71 K CA 0.498 56.739 56.287 -0.076 0.000 0.971 71 K CB 0.112 32.578 32.500 -0.056 0.000 0.795 71 K HN 0.326 nan 8.250 nan 0.000 0.459 72 F N 1.216 121.158 119.950 -0.012 0.000 2.334 72 F HA 0.298 4.825 4.527 -0.000 0.000 0.343 72 F C -2.122 173.674 175.800 -0.006 0.000 1.136 72 F CA -2.690 55.303 58.000 -0.013 0.000 1.237 72 F CB 1.031 40.012 39.000 -0.031 0.000 1.525 72 F HN -0.091 nan 8.300 nan 0.000 0.528 73 P HA -0.174 nan 4.420 nan 0.000 0.214 73 P C 1.507 178.863 177.300 0.093 0.000 1.163 73 P CA 1.420 64.573 63.100 0.087 0.000 0.883 73 P CB 0.346 32.074 31.700 0.046 0.000 0.788 74 D N -1.003 119.451 120.400 0.090 0.000 2.228 74 D HA -0.137 4.503 4.640 -0.000 0.000 0.203 74 D C 1.057 177.417 176.300 0.100 0.000 0.988 74 D CA 0.620 54.671 54.000 0.084 0.000 0.864 74 D CB -0.361 40.485 40.800 0.077 0.000 0.928 74 D HN 0.199 nan 8.370 nan 0.000 0.469 75 M N 0.262 119.938 119.600 0.126 0.000 2.248 75 M HA 0.246 4.726 4.480 -0.000 0.000 0.345 75 M C 0.511 176.880 176.300 0.114 0.000 1.243 75 M CA 0.449 55.811 55.300 0.104 0.000 1.090 75 M CB 0.857 33.480 32.600 0.038 0.000 1.683 75 M HN -0.042 nan 8.290 nan 0.000 0.450 76 G N 2.510 111.399 108.800 0.149 0.000 3.214 76 G HA2 0.417 4.377 3.960 -0.000 0.000 0.188 76 G HA3 0.417 4.377 3.960 -0.000 0.000 0.188 76 G C -1.165 173.868 174.900 0.221 0.000 1.126 76 G CA -0.617 44.584 45.100 0.168 0.000 0.796 76 G HN 0.693 nan 8.290 nan 0.000 0.631 77 S N -0.533 115.275 115.700 0.181 0.000 2.566 77 S HA 0.375 4.845 4.470 -0.000 0.000 0.280 77 S C -0.270 174.314 174.600 -0.027 0.000 1.343 77 S CA 0.128 58.416 58.200 0.146 0.000 1.036 77 S CB 0.636 64.058 63.200 0.370 0.000 0.866 77 S HN 0.609 nan 8.310 nan 0.000 0.526 78 L N 2.564 123.603 121.223 -0.307 0.000 2.464 78 L HA 0.528 4.868 4.340 -0.000 0.000 0.266 78 L C -1.705 174.801 176.870 -0.607 0.000 0.965 78 L CA -0.563 53.975 54.840 -0.504 0.000 0.833 78 L CB 1.345 42.897 42.059 -0.846 0.000 1.296 78 L HN 0.821 nan 8.230 nan 0.000 0.405 79 W N 6.743 127.563 121.300 -0.801 0.000 2.587 79 W HA 0.674 5.334 4.660 -0.000 0.000 0.324 79 W C -1.960 174.345 176.519 -0.357 0.000 1.040 79 W CA -0.655 56.279 57.345 -0.686 0.000 1.222 79 W CB 1.973 30.973 29.460 -0.768 0.000 1.381 79 W HN 0.260 nan 8.180 nan 0.000 0.483 80 V N 4.783 124.012 119.914 -1.142 0.000 2.407 80 V HA 0.306 4.426 4.120 -0.000 0.000 0.291 80 V C -0.548 175.048 176.094 -0.831 0.000 1.018 80 V CA -0.688 61.115 62.300 -0.829 0.000 0.842 80 V CB 1.407 32.827 31.823 -0.673 0.000 0.996 80 V HN 0.587 nan 8.190 nan 0.000 0.426 81 E N 4.003 123.905 120.200 -0.495 0.000 2.246 81 E HA 0.614 4.964 4.350 -0.000 0.000 0.266 81 E C -1.749 174.768 176.600 -0.138 0.000 0.880 81 E CA -0.647 55.665 56.400 -0.146 0.000 0.762 81 E CB 1.506 31.323 29.700 0.195 0.000 1.180 81 E HN 0.464 nan 8.360 nan 0.000 0.416 82 F N 2.905 122.820 119.950 -0.059 0.000 2.404 82 F HA 0.325 4.852 4.527 0.000 0.000 0.339 82 F C 0.443 176.196 175.800 -0.078 0.000 1.105 82 F CA -1.016 56.930 58.000 -0.091 0.000 1.087 82 F CB 1.096 40.086 39.000 -0.017 0.000 1.143 82 F HN 0.407 nan 8.300 nan 0.000 0.491 83 C N 3.875 123.154 119.300 -0.036 0.000 2.435 83 C HA 0.241 4.701 4.460 -0.000 0.000 0.375 83 C C 1.544 176.566 174.990 0.053 0.000 1.281 83 C CA -0.419 58.592 59.018 -0.012 0.000 1.963 83 C CB -0.278 27.358 27.740 -0.173 0.000 2.490 83 C HN 0.877 nan 8.230 nan 0.000 0.557 84 D N 1.915 122.365 120.400 0.082 0.000 2.317 84 D HA 0.028 4.668 4.640 -0.000 0.000 0.211 84 D C 0.400 176.734 176.300 0.058 0.000 0.966 84 D CA 0.856 54.897 54.000 0.069 0.000 0.876 84 D CB 0.248 41.091 40.800 0.071 0.000 0.927 84 D HN 0.748 nan 8.370 nan 0.000 0.519 85 E N 0.586 120.823 120.200 0.062 0.000 2.089 85 E HA 0.121 4.471 4.350 -0.000 0.000 0.284 85 E C -1.653 174.976 176.600 0.050 0.000 1.023 85 E CA -1.631 54.804 56.400 0.059 0.000 0.819 85 E CB 1.618 31.363 29.700 0.076 0.000 1.076 85 E HN -0.015 nan 8.360 nan 0.000 0.396 86 P HA -0.244 nan 4.420 nan 0.000 0.218 86 P C 0.347 177.679 177.300 0.053 0.000 1.165 86 P CA 1.301 64.426 63.100 0.043 0.000 0.922 86 P CB 0.244 31.966 31.700 0.037 0.000 0.794 87 S N -0.522 115.209 115.700 0.052 0.000 2.532 87 S HA 0.284 4.754 4.470 -0.000 0.000 0.318 87 S C -0.397 174.239 174.600 0.061 0.000 1.083 87 S CA -0.834 57.399 58.200 0.055 0.000 1.131 87 S CB -0.366 62.861 63.200 0.045 0.000 0.973 87 S HN -0.248 nan 8.310 nan 0.000 0.468 88 V N 5.123 125.077 119.914 0.068 0.000 2.557 88 V HA 0.264 4.384 4.120 -0.000 0.000 0.301 88 V C 1.389 177.540 176.094 0.096 0.000 1.026 88 V CA 0.473 62.839 62.300 0.109 0.000 1.137 88 V CB 0.257 32.181 31.823 0.167 0.000 0.917 88 V HN 0.869 nan 8.190 nan 0.000 0.484 89 G N 2.807 111.667 108.800 0.099 0.000 2.400 89 G HA2 0.392 4.352 3.960 -0.000 0.000 0.301 89 G HA3 0.392 4.352 3.960 -0.000 0.000 0.301 89 G C 0.896 175.841 174.900 0.076 0.000 1.154 89 G CA -0.083 45.061 45.100 0.074 0.000 0.852 89 G HN 0.687 nan 8.290 nan 0.000 0.511 90 V N 1.649 121.595 119.914 0.054 0.000 2.527 90 V HA -0.185 3.935 4.120 -0.000 0.000 0.255 90 V C 2.470 178.591 176.094 0.045 0.000 1.081 90 V CA 2.407 64.734 62.300 0.045 0.000 1.092 90 V CB -0.396 31.446 31.823 0.031 0.000 0.673 90 V HN 0.790 nan 8.190 nan 0.000 0.470 91 K N -0.786 119.644 120.400 0.049 0.000 2.228 91 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 91 K C 1.973 178.610 176.600 0.062 0.000 1.051 91 K CA 1.606 57.922 56.287 0.047 0.000 0.960 91 K CB -0.157 32.369 32.500 0.044 0.000 0.743 91 K HN 0.624 nan 8.250 nan 0.000 0.458 92 T N 0.908 115.513 114.554 0.085 0.000 2.942 92 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 92 T C 1.643 176.404 174.700 0.102 0.000 1.062 92 T CA 0.694 62.865 62.100 0.118 0.000 1.139 92 T CB -0.059 68.910 68.868 0.168 0.000 0.883 92 T HN 0.080 nan 8.240 nan 0.000 0.468 93 M N 1.715 121.355 119.600 0.066 0.000 2.117 93 M HA 0.004 4.484 4.480 -0.000 0.000 0.262 93 M C 1.974 178.286 176.300 0.019 0.000 1.065 93 M CA 1.596 56.891 55.300 -0.009 0.000 1.114 93 M CB -0.329 32.281 32.600 0.016 0.000 1.361 93 M HN -0.052 nan 8.290 nan 0.000 0.408 94 K N -0.542 119.876 120.400 0.030 0.000 2.002 94 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 94 K C 1.705 178.324 176.600 0.033 0.000 1.048 94 K CA 2.384 58.681 56.287 0.017 0.000 0.930 94 K CB -1.078 31.431 32.500 0.016 0.000 0.714 94 K HN 0.443 nan 8.250 nan 0.000 0.438 95 T N 0.693 115.288 114.554 0.067 0.000 2.869 95 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 95 T C 1.356 176.146 174.700 0.150 0.000 1.082 95 T CA 1.400 63.555 62.100 0.091 0.000 1.123 95 T CB -0.380 68.551 68.868 0.105 0.000 0.856 95 T HN 0.272 nan 8.240 nan 0.000 0.499 96 F N 1.337 121.267 119.950 -0.034 0.000 2.220 96 F HA 0.114 4.641 4.527 -0.000 0.000 0.290 96 F C 2.146 177.932 175.800 -0.024 0.000 1.080 96 F CA 0.128 58.105 58.000 -0.038 0.000 1.318 96 F CB -0.664 38.150 39.000 -0.311 0.000 1.063 96 F HN -0.093 nan 8.300 nan 0.000 0.498 97 V N 1.404 121.170 119.914 -0.245 0.000 2.392 97 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 97 V C 2.482 178.440 176.094 -0.228 0.000 1.059 97 V CA 2.096 64.212 62.300 -0.307 0.000 1.051 97 V CB -0.739 31.003 31.823 -0.136 0.000 0.658 97 V HN 0.369 nan 8.190 nan 0.000 0.455 98 I N -0.423 120.074 120.570 -0.122 0.000 2.072 98 I HA -0.282 3.888 4.170 -0.000 0.000 0.235 98 I C 2.563 178.609 176.117 -0.117 0.000 1.058 98 I CA 2.179 63.424 61.300 -0.090 0.000 1.320 98 I CB -0.724 37.259 38.000 -0.027 0.000 1.047 98 I HN 0.351 nan 8.210 nan 0.000 0.397 99 H N 1.160 120.141 119.070 -0.149 0.000 2.407 99 H HA -0.228 4.328 4.556 -0.000 0.000 0.293 99 H C 1.884 177.052 175.328 -0.267 0.000 1.122 99 H CA 2.178 58.113 56.048 -0.189 0.000 1.232 99 H CB -0.205 29.476 29.762 -0.136 0.000 1.361 99 H HN 0.317 nan 8.280 nan 0.000 0.498 100 I N -0.361 120.030 120.570 -0.298 0.000 2.185 100 I HA -0.239 3.931 4.170 -0.000 0.000 0.235 100 I C 2.681 178.597 176.117 -0.336 0.000 1.069 100 I CA 1.365 62.534 61.300 -0.219 0.000 1.354 100 I CB -0.738 37.139 38.000 -0.204 0.000 1.093 100 I HN 0.343 nan 8.210 nan 0.000 0.411 101 Q N 1.485 121.136 119.800 -0.249 0.000 2.045 101 Q HA -0.327 4.013 4.340 -0.000 0.000 0.215 101 Q C 1.961 177.803 176.000 -0.263 0.000 1.026 101 Q CA 2.801 58.479 55.803 -0.209 0.000 0.885 101 Q CB -0.183 28.461 28.738 -0.157 0.000 0.984 101 Q HN 0.527 nan 8.270 nan 0.000 0.414 102 E N 0.296 120.329 120.200 -0.277 0.000 2.012 102 E HA -0.229 4.121 4.350 -0.000 0.000 0.211 102 E C 1.953 178.313 176.600 -0.399 0.000 1.029 102 E CA 1.364 57.594 56.400 -0.283 0.000 0.867 102 E CB -0.259 29.290 29.700 -0.253 0.000 0.790 102 E HN 0.223 nan 8.360 nan 0.000 0.482 103 K N 0.633 120.669 120.400 -0.606 0.000 2.374 103 K HA -0.186 4.134 4.320 -0.000 0.000 0.202 103 K C 0.149 176.263 176.600 -0.810 0.000 1.044 103 K CA 0.678 56.477 56.287 -0.814 0.000 0.933 103 K CB -0.965 30.724 32.500 -1.352 0.000 0.745 103 K HN 0.418 nan 8.250 nan 0.000 0.474 104 N N -0.431 117.881 118.700 -0.647 0.000 2.621 104 N HA -0.195 4.545 4.740 -0.000 0.000 0.269 104 N C -0.991 174.309 175.510 -0.349 0.000 1.154 104 N CA -0.114 52.699 53.050 -0.395 0.000 0.696 104 N CB -0.980 37.355 38.487 -0.254 0.000 0.878 104 N HN 0.037 nan 8.380 nan 0.000 0.550 105 F N 0.190 120.057 119.950 -0.138 0.000 2.461 105 F HA 0.260 4.787 4.527 -0.000 0.000 0.332 105 F C 1.742 177.506 175.800 -0.060 0.000 1.073 105 F CA -0.533 57.412 58.000 -0.093 0.000 1.017 105 F CB 1.115 40.054 39.000 -0.102 0.000 1.301 105 F HN 0.260 nan 8.300 nan 0.000 0.492 106 Q N -0.411 119.513 119.800 0.206 0.000 2.481 106 Q HA 0.158 4.498 4.340 -0.000 0.000 0.219 106 Q C -0.487 175.561 176.000 0.081 0.000 0.920 106 Q CA 0.658 56.527 55.803 0.110 0.000 0.915 106 Q CB 0.820 29.622 28.738 0.107 0.000 1.057 106 Q HN 0.701 nan 8.270 nan 0.000 0.581 107 T N 0.249 114.839 114.554 0.060 0.000 2.841 107 T HA 0.669 5.019 4.350 -0.000 0.000 0.283 107 T C -0.624 174.066 174.700 -0.017 0.000 1.000 107 T CA -0.486 61.628 62.100 0.023 0.000 0.977 107 T CB 1.628 70.508 68.868 0.020 0.000 0.979 107 T HN 0.302 nan 8.240 nan 0.000 0.446 108 G N 1.929 110.748 108.800 0.032 0.000 2.544 108 G HA2 0.662 4.622 3.960 -0.000 0.000 0.313 108 G HA3 0.662 4.622 3.960 -0.000 0.000 0.313 108 G C -0.745 174.260 174.900 0.175 0.000 1.316 108 G CA -0.699 44.474 45.100 0.123 0.000 0.944 108 G HN 0.773 nan 8.290 nan 0.000 0.489 109 I N 2.364 122.977 120.570 0.071 0.000 2.330 109 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 109 I C -0.958 175.135 176.117 -0.040 0.000 1.025 109 I CA -0.621 60.597 61.300 -0.135 0.000 1.197 109 I CB 1.401 39.126 38.000 -0.458 0.000 1.358 109 I HN 0.334 nan 8.210 nan 0.000 0.467 110 F N 7.948 127.803 119.950 -0.158 0.000 2.300 110 F HA 0.366 4.893 4.527 -0.000 0.000 0.364 110 F C 0.004 175.717 175.800 -0.144 0.000 1.090 110 F CA -0.950 56.845 58.000 -0.342 0.000 1.200 110 F CB 0.690 39.462 39.000 -0.379 0.000 1.493 110 F HN 0.075 nan 8.300 nan 0.000 0.518 111 V N 7.921 127.546 119.914 -0.481 0.000 2.341 111 V HA -0.022 4.098 4.120 -0.000 0.000 0.248 111 V C 0.066 175.906 176.094 -0.423 0.000 1.107 111 V CA -0.253 61.764 62.300 -0.472 0.000 1.069 111 V CB -1.856 29.486 31.823 -0.803 0.000 1.177 111 V HN 0.556 nan 8.190 nan 0.000 0.492 112 Y N 2.268 122.285 120.300 -0.471 0.000 2.326 112 Y HA 0.463 5.013 4.550 -0.000 0.000 0.324 112 Y C 1.211 177.008 175.900 -0.171 0.000 1.291 112 Y CA -0.903 56.959 58.100 -0.395 0.000 1.348 112 Y CB 0.803 39.052 38.460 -0.352 0.000 1.294 112 Y HN 0.362 nan 8.280 nan 0.000 0.525 113 Q N 0.269 120.060 119.800 -0.016 0.000 2.304 113 Q HA 0.081 4.421 4.340 -0.000 0.000 0.204 113 Q C 0.759 176.749 176.000 -0.016 0.000 0.936 113 Q CA 1.006 56.785 55.803 -0.041 0.000 0.878 113 Q CB 0.249 28.990 28.738 0.005 0.000 0.983 113 Q HN 0.892 nan 8.270 nan 0.000 0.516 114 N N -0.025 118.724 118.700 0.082 0.000 2.529 114 N HA 0.035 4.775 4.740 -0.000 0.000 0.231 114 N C -0.463 175.150 175.510 0.172 0.000 1.072 114 N CA 0.167 53.267 53.050 0.084 0.000 0.854 114 N CB 0.871 39.393 38.487 0.059 0.000 1.465 114 N HN 0.148 nan 8.380 nan 0.000 0.452 115 N N 0.307 119.165 118.700 0.263 0.000 4.046 115 N HA 0.143 4.883 4.740 -0.000 0.000 0.217 115 N C -1.978 173.548 175.510 0.028 0.000 1.317 115 N CA -0.457 52.727 53.050 0.223 0.000 0.871 115 N CB 1.171 39.726 38.487 0.113 0.000 1.461 115 N HN -0.148 nan 8.380 nan 0.000 0.489 116 I N 0.608 121.084 120.570 -0.158 0.000 2.648 116 I HA 0.299 4.469 4.170 -0.000 0.000 0.304 116 I C 0.290 176.367 176.117 -0.068 0.000 1.009 116 I CA -0.800 60.393 61.300 -0.177 0.000 1.114 116 I CB 2.064 39.846 38.000 -0.363 0.000 1.293 116 I HN 0.452 nan 8.210 nan 0.000 0.449 117 T N 5.466 120.006 114.554 -0.023 0.000 2.817 117 T HA 0.059 4.409 4.350 -0.000 0.000 0.295 117 T C -1.897 172.799 174.700 -0.007 0.000 0.958 117 T CA -0.753 61.346 62.100 -0.001 0.000 1.157 117 T CB 0.463 69.341 68.868 0.017 0.000 0.898 117 T HN 0.396 nan 8.240 nan 0.000 0.536 118 P HA -0.053 nan 4.420 nan 0.000 0.224 118 P C 1.184 178.486 177.300 0.004 0.000 1.142 118 P CA 0.769 63.868 63.100 -0.001 0.000 0.778 118 P CB 0.172 31.873 31.700 0.003 0.000 0.764 119 S N -1.032 114.673 115.700 0.008 0.000 2.439 119 S HA 0.081 4.551 4.470 -0.000 0.000 0.224 119 S C 1.913 176.521 174.600 0.014 0.000 1.029 119 S CA 0.723 58.930 58.200 0.011 0.000 0.946 119 S CB -0.468 62.741 63.200 0.014 0.000 0.797 119 S HN 0.142 nan 8.310 nan 0.000 0.504 120 A N 1.215 124.044 122.820 0.016 0.000 2.167 120 A HA 0.130 4.449 4.320 -0.000 0.000 0.214 120 A C 1.953 179.550 177.584 0.021 0.000 1.151 120 A CA 0.713 52.765 52.037 0.025 0.000 0.735 120 A CB -0.358 18.667 19.000 0.041 0.000 0.802 120 A HN 0.310 nan 8.150 nan 0.000 0.467 121 M N -0.012 119.594 119.600 0.010 0.000 2.123 121 M HA -0.042 4.438 4.480 -0.000 0.000 0.263 121 M C 1.390 177.701 176.300 0.019 0.000 1.069 121 M CA 1.340 56.647 55.300 0.012 0.000 1.133 121 M CB -1.023 31.578 32.600 0.002 0.000 1.356 121 M HN 0.318 nan 8.290 nan 0.000 0.415 122 K N 0.815 121.224 120.400 0.014 0.000 2.664 122 K HA -0.009 4.311 4.320 -0.000 0.000 0.193 122 K C 1.002 177.610 176.600 0.013 0.000 1.028 122 K CA 0.351 56.646 56.287 0.014 0.000 1.005 122 K CB -0.345 32.161 32.500 0.010 0.000 0.815 122 K HN 0.371 nan 8.250 nan 0.000 0.496 123 L N -0.239 120.993 121.223 0.016 0.000 2.910 123 L HA 0.086 4.426 4.340 -0.000 0.000 0.252 123 L C 1.308 178.186 176.870 0.013 0.000 1.195 123 L CA -0.205 54.641 54.840 0.010 0.000 1.003 123 L CB 0.396 42.459 42.059 0.008 0.000 1.328 123 L HN -0.076 nan 8.230 nan 0.000 0.540 124 V N 1.270 121.200 119.914 0.026 0.000 2.283 124 V HA -0.016 4.104 4.120 -0.000 0.000 0.239 124 V C -0.430 175.678 176.094 0.023 0.000 1.035 124 V CA 1.305 63.628 62.300 0.039 0.000 1.018 124 V CB -0.896 30.965 31.823 0.064 0.000 0.658 124 V HN 0.342 nan 8.190 nan 0.000 0.459 125 P HA -0.035 nan 4.420 nan 0.000 0.247 125 P C 1.281 178.583 177.300 0.004 0.000 1.225 125 P CA 1.077 64.187 63.100 0.016 0.000 0.768 125 P CB -0.241 31.471 31.700 0.020 0.000 1.020 126 S N 0.246 115.944 115.700 -0.003 0.000 2.595 126 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 126 S C 1.206 175.792 174.600 -0.023 0.000 0.974 126 S CA 0.102 58.295 58.200 -0.012 0.000 0.942 126 S CB -1.267 61.925 63.200 -0.013 0.000 0.766 126 S HN 0.447 nan 8.310 nan 0.000 0.536 127 I N -1.767 118.788 120.570 -0.026 0.000 2.933 127 I HA 0.464 4.634 4.170 -0.000 0.000 0.306 127 I C -3.030 173.071 176.117 -0.026 0.000 1.516 127 I CA -2.419 58.859 61.300 -0.037 0.000 0.819 127 I CB 1.269 39.232 38.000 -0.062 0.000 2.085 127 I HN -0.184 nan 8.210 nan 0.000 0.621 128 P HA 0.218 nan 4.420 nan 0.000 0.270 128 P C -1.745 175.549 177.300 -0.011 0.000 1.223 128 P CA -0.592 62.504 63.100 -0.006 0.000 0.785 128 P CB 0.276 31.976 31.700 -0.001 0.000 0.923 129 P HA 0.090 nan 4.420 nan 0.000 0.245 129 P C 0.501 177.811 177.300 0.017 0.000 1.206 129 P CA 0.212 63.318 63.100 0.010 0.000 0.781 129 P CB 0.056 31.765 31.700 0.015 0.000 0.994 130 A N 1.197 124.022 122.820 0.009 0.000 2.520 130 A HA 0.351 4.671 4.320 -0.000 0.000 0.235 130 A C 0.642 178.237 177.584 0.018 0.000 1.065 130 A CA 0.496 52.544 52.037 0.017 0.000 0.764 130 A CB -0.358 18.642 19.000 0.001 0.000 1.002 130 A HN 0.353 nan 8.150 nan 0.000 0.502 131 T N 0.044 114.618 114.554 0.033 0.000 2.885 131 T HA 0.715 5.065 4.350 -0.000 0.000 0.285 131 T C -0.246 174.489 174.700 0.057 0.000 1.019 131 T CA -0.530 61.597 62.100 0.045 0.000 1.010 131 T CB 1.016 69.919 68.868 0.059 0.000 1.022 131 T HN 0.424 nan 8.240 nan 0.000 0.466 132 I N 1.391 122.010 120.570 0.081 0.000 2.525 132 I HA 0.484 4.654 4.170 -0.000 0.000 0.301 132 I C -0.110 176.121 176.117 0.191 0.000 0.992 132 I CA -0.856 60.530 61.300 0.143 0.000 1.162 132 I CB 1.896 39.980 38.000 0.139 0.000 1.332 132 I HN 0.730 nan 8.210 nan 0.000 0.458 133 E N 3.065 123.422 120.200 0.262 0.000 2.281 133 E HA 0.234 4.584 4.350 -0.000 0.000 0.266 133 E C -1.107 175.773 176.600 0.466 0.000 0.893 133 E CA -0.647 55.958 56.400 0.341 0.000 0.798 133 E CB 2.106 31.996 29.700 0.317 0.000 1.245 133 E HN 0.619 nan 8.360 nan 0.000 0.410 134 T N -0.199 114.657 114.554 0.503 0.000 2.744 134 T HA 0.545 4.895 4.350 -0.000 0.000 0.291 134 T C -0.557 174.601 174.700 0.763 0.000 0.957 134 T CA -0.492 61.966 62.100 0.596 0.000 1.002 134 T CB 0.128 69.200 68.868 0.340 0.000 0.919 134 T HN 0.194 nan 8.240 nan 0.000 0.468 135 F N 3.536 123.611 119.950 0.208 0.000 2.564 135 F HA 0.384 4.911 4.527 0.000 0.000 0.368 135 F C 0.575 176.049 175.800 -0.544 0.000 1.127 135 F CA -1.764 56.172 58.000 -0.107 0.000 1.170 135 F CB 0.695 39.606 39.000 -0.148 0.000 1.397 135 F HN 0.646 nan 8.300 nan 0.000 0.493 136 N N 2.810 120.998 118.700 -0.853 0.000 2.292 136 N HA -0.099 4.641 4.740 -0.000 0.000 0.258 136 N C 1.267 176.498 175.510 -0.466 0.000 1.261 136 N CA 0.741 53.122 53.050 -1.114 0.000 0.845 136 N CB 0.795 38.877 38.487 -0.675 0.000 1.064 136 N HN 0.715 nan 8.380 nan 0.000 0.471 137 E N 3.096 123.076 120.200 -0.368 0.000 2.055 137 E HA -0.321 4.029 4.350 -0.000 0.000 0.209 137 E C 1.694 178.223 176.600 -0.118 0.000 1.036 137 E CA 2.210 58.514 56.400 -0.160 0.000 0.849 137 E CB -0.403 29.246 29.700 -0.086 0.000 0.767 137 E HN 0.791 nan 8.360 nan 0.000 0.461 138 A N 1.785 124.532 122.820 -0.122 0.000 1.887 138 A HA -0.342 3.978 4.320 -0.000 0.000 0.225 138 A C 2.446 179.979 177.584 -0.086 0.000 1.464 138 A CA 2.933 54.916 52.037 -0.090 0.000 0.717 138 A CB -1.333 17.614 19.000 -0.089 0.000 0.848 138 A HN 0.408 nan 8.150 nan 0.000 0.477 139 A N -1.687 121.068 122.820 -0.109 0.000 2.285 139 A HA 0.117 4.437 4.320 -0.000 0.000 0.214 139 A C 1.700 179.250 177.584 -0.058 0.000 1.188 139 A CA 1.640 53.618 52.037 -0.098 0.000 0.707 139 A CB -0.530 18.386 19.000 -0.140 0.000 0.771 139 A HN 0.573 nan 8.150 nan 0.000 0.488 140 L N -2.088 119.110 121.223 -0.043 0.000 2.920 140 L HA 0.094 4.434 4.340 -0.000 0.000 0.257 140 L C 1.772 178.623 176.870 -0.031 0.000 1.150 140 L CA -0.081 54.755 54.840 -0.007 0.000 0.959 140 L CB 0.451 42.524 42.059 0.023 0.000 1.321 140 L HN 0.092 nan 8.230 nan 0.000 0.555 141 V N -0.277 119.609 119.914 -0.047 0.000 2.332 141 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 141 V C 0.951 177.001 176.094 -0.073 0.000 1.055 141 V CA 1.065 63.328 62.300 -0.062 0.000 1.038 141 V CB -0.409 31.382 31.823 -0.054 0.000 0.651 141 V HN 0.141 nan 8.190 nan 0.000 0.450 142 V N 0.652 120.534 119.914 -0.054 0.000 2.495 142 V HA 0.373 4.493 4.120 -0.000 0.000 0.298 142 V C -0.119 175.953 176.094 -0.038 0.000 1.031 142 V CA -0.857 61.418 62.300 -0.041 0.000 0.871 142 V CB 1.657 33.460 31.823 -0.033 0.000 0.988 142 V HN 0.363 nan 8.190 nan 0.000 0.432 143 N N 4.144 122.824 118.700 -0.032 0.000 2.402 143 N HA 0.120 4.860 4.740 -0.000 0.000 0.259 143 N C 1.283 176.703 175.510 -0.149 0.000 1.167 143 N CA -0.244 52.742 53.050 -0.106 0.000 0.949 143 N CB 0.623 38.955 38.487 -0.258 0.000 1.212 143 N HN 0.804 nan 8.380 nan 0.000 0.493 144 I N 1.272 121.748 120.570 -0.157 0.000 2.479 144 I HA -0.237 3.932 4.170 -0.000 0.000 0.258 144 I C 1.432 177.428 176.117 -0.201 0.000 1.165 144 I CA 1.652 62.857 61.300 -0.159 0.000 1.422 144 I CB -0.663 37.232 38.000 -0.175 0.000 1.087 144 I HN 0.414 nan 8.210 nan 0.000 0.441 145 T N -3.010 111.291 114.554 -0.422 0.000 3.148 145 T HA -0.014 4.336 4.350 -0.000 0.000 0.253 145 T C 1.466 176.065 174.700 -0.168 0.000 1.134 145 T CA 0.551 62.402 62.100 -0.415 0.000 1.051 145 T CB -0.510 67.891 68.868 -0.779 0.000 0.959 145 T HN 0.485 nan 8.240 nan 0.000 0.525 146 H N -0.058 118.957 119.070 -0.092 0.000 2.575 146 H HA 0.272 4.828 4.556 -0.000 0.000 0.267 146 H C 0.339 175.657 175.328 -0.017 0.000 0.966 146 H CA -0.358 55.660 56.048 -0.050 0.000 1.165 146 H CB -0.336 29.399 29.762 -0.046 0.000 1.433 146 H HN 0.624 nan 8.280 nan 0.000 0.544 147 H N 1.090 120.177 119.070 0.028 0.000 2.683 147 H HA 0.017 4.573 4.556 -0.000 0.000 0.339 147 H C 1.548 176.873 175.328 -0.005 0.000 1.081 147 H CA 0.235 56.283 56.048 -0.000 0.000 1.432 147 H CB 0.764 30.510 29.762 -0.026 0.000 1.462 147 H HN 0.135 nan 8.280 nan 0.000 0.557 148 E N 3.063 122.857 120.200 -0.677 0.000 2.172 148 E HA -0.262 4.088 4.350 -0.000 0.000 0.213 148 E C 1.242 177.689 176.600 -0.254 0.000 1.051 148 E CA 2.048 58.172 56.400 -0.460 0.000 0.860 148 E CB -0.023 29.370 29.700 -0.513 0.000 0.755 148 E HN 0.738 nan 8.360 nan 0.000 0.462 149 L N 0.449 121.554 121.223 -0.197 0.000 2.599 149 L HA 0.071 4.411 4.340 -0.000 0.000 0.230 149 L C -0.065 176.867 176.870 0.103 0.000 1.141 149 L CA -0.227 54.645 54.840 0.055 0.000 0.877 149 L CB 0.646 42.808 42.059 0.172 0.000 1.009 149 L HN -0.065 nan 8.230 nan 0.000 0.447 150 V N 2.067 122.047 119.914 0.111 0.000 2.347 150 V HA 0.309 4.429 4.120 -0.000 0.000 0.280 150 V C -1.742 174.395 176.094 0.073 0.000 1.021 150 V CA -1.303 61.059 62.300 0.103 0.000 0.847 150 V CB 1.152 33.017 31.823 0.070 0.000 0.990 150 V HN 0.055 nan 8.190 nan 0.000 0.444 151 P HA 0.336 nan 4.420 nan 0.000 0.280 151 P C -0.890 176.459 177.300 0.082 0.000 1.272 151 P CA -0.939 62.175 63.100 0.023 0.000 0.819 151 P CB 0.964 32.635 31.700 -0.048 0.000 1.122 152 K N 1.059 121.481 120.400 0.037 0.000 2.383 152 K HA 0.200 4.520 4.320 -0.000 0.000 0.286 152 K C -0.494 176.142 176.600 0.060 0.000 1.051 152 K CA -0.197 56.137 56.287 0.078 0.000 0.974 152 K CB -0.257 32.264 32.500 0.036 0.000 0.968 152 K HN 0.415 nan 8.250 nan 0.000 0.475 153 H N 2.024 121.077 119.070 -0.028 0.000 2.482 153 H HA 0.491 5.047 4.556 0.000 0.000 0.344 153 H C -0.356 174.972 175.328 0.000 0.000 1.151 153 H CA -0.712 55.323 56.048 -0.022 0.000 1.300 153 H CB 1.178 30.940 29.762 0.000 0.000 1.494 153 H HN 0.496 nan 8.280 nan 0.000 0.542 154 I N 1.523 122.160 120.570 0.113 0.000 2.548 154 I HA 0.211 4.380 4.170 -0.000 0.000 0.287 154 I C -0.261 175.928 176.117 0.119 0.000 1.103 154 I CA -0.702 60.656 61.300 0.096 0.000 1.049 154 I CB 1.924 39.957 38.000 0.054 0.000 1.232 154 I HN 0.347 nan 8.210 nan 0.000 0.429 155 R N 6.060 126.647 120.500 0.146 0.000 2.489 155 R HA 0.434 4.774 4.340 -0.000 0.000 0.287 155 R C -1.049 175.413 176.300 0.269 0.000 1.053 155 R CA -0.114 56.105 56.100 0.199 0.000 1.036 155 R CB 0.574 30.985 30.300 0.185 0.000 0.966 155 R HN 0.539 nan 8.270 nan 0.000 0.432 156 L N 3.167 124.512 121.223 0.203 0.000 2.343 156 L HA 0.292 4.632 4.340 -0.000 0.000 0.275 156 L C 0.565 177.466 176.870 0.053 0.000 1.056 156 L CA -0.620 54.299 54.840 0.131 0.000 0.804 156 L CB 1.769 43.901 42.059 0.121 0.000 1.203 156 L HN 0.766 nan 8.230 nan 0.000 0.440 157 S N -0.355 115.269 115.700 -0.127 0.000 2.603 157 S HA 0.060 4.530 4.470 -0.000 0.000 0.268 157 S C 1.075 175.602 174.600 -0.122 0.000 1.317 157 S CA -0.201 57.821 58.200 -0.296 0.000 1.012 157 S CB 1.387 64.322 63.200 -0.442 0.000 0.926 157 S HN 0.722 nan 8.310 nan 0.000 0.539 158 S N -0.093 115.542 115.700 -0.108 0.000 2.584 158 S HA -0.089 4.381 4.470 -0.000 0.000 0.240 158 S C 0.609 175.177 174.600 -0.054 0.000 0.975 158 S CA 0.793 58.965 58.200 -0.047 0.000 0.949 158 S CB -0.543 62.638 63.200 -0.031 0.000 0.761 158 S HN 0.758 nan 8.310 nan 0.000 0.536 159 D N 1.438 121.787 120.400 -0.085 0.000 2.338 159 D HA 0.042 4.682 4.640 -0.000 0.000 0.224 159 D C 1.777 178.045 176.300 -0.052 0.000 0.967 159 D CA 0.747 54.705 54.000 -0.070 0.000 0.896 159 D CB -0.055 40.689 40.800 -0.093 0.000 1.028 159 D HN 0.581 nan 8.370 nan 0.000 0.493 160 E N 1.345 121.513 120.200 -0.054 0.000 2.112 160 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 160 E C 2.026 178.627 176.600 0.001 0.000 0.979 160 E CA 0.469 56.858 56.400 -0.020 0.000 0.814 160 E CB 0.140 29.838 29.700 -0.003 0.000 0.762 160 E HN 0.099 nan 8.360 nan 0.000 0.460 161 K N 1.675 122.078 120.400 0.006 0.000 2.097 161 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 161 K C 2.240 178.840 176.600 0.001 0.000 1.049 161 K CA 1.145 57.444 56.287 0.020 0.000 0.933 161 K CB 0.022 32.539 32.500 0.027 0.000 0.717 161 K HN -0.066 nan 8.250 nan 0.000 0.442 162 R N 0.635 121.129 120.500 -0.011 0.000 2.073 162 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 162 R C 2.087 178.373 176.300 -0.023 0.000 1.134 162 R CA 1.992 58.082 56.100 -0.016 0.000 0.952 162 R CB -0.139 30.148 30.300 -0.022 0.000 0.850 162 R HN 0.214 nan 8.270 nan 0.000 0.433 163 E N 0.331 120.513 120.200 -0.030 0.000 2.152 163 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 163 E C 1.758 178.323 176.600 -0.058 0.000 0.983 163 E CA 0.681 57.054 56.400 -0.043 0.000 0.818 163 E CB -0.151 29.524 29.700 -0.042 0.000 0.758 163 E HN 0.254 nan 8.360 nan 0.000 0.467 164 L N 0.317 121.514 121.223 -0.045 0.000 1.937 164 L HA -0.111 4.229 4.340 -0.000 0.000 0.213 164 L C 2.137 179.006 176.870 -0.002 0.000 1.077 164 L CA 1.792 56.597 54.840 -0.058 0.000 0.758 164 L CB -0.876 41.131 42.059 -0.088 0.000 0.888 164 L HN 0.268 nan 8.230 nan 0.000 0.433 165 L N -0.255 120.969 121.223 0.003 0.000 2.123 165 L HA -0.347 3.993 4.340 -0.000 0.000 0.217 165 L C 2.677 179.559 176.870 0.020 0.000 1.081 165 L CA 2.013 56.867 54.840 0.022 0.000 0.772 165 L CB -0.794 41.270 42.059 0.009 0.000 0.890 165 L HN 0.452 nan 8.230 nan 0.000 0.437 166 K N 0.161 120.552 120.400 -0.015 0.000 1.984 166 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 166 K C 1.786 178.344 176.600 -0.070 0.000 1.046 166 K CA 0.905 57.171 56.287 -0.035 0.000 0.934 166 K CB 0.076 32.549 32.500 -0.045 0.000 0.717 166 K HN 0.107 nan 8.250 nan 0.000 0.438 167 R N 0.057 120.470 120.500 -0.146 0.000 2.346 167 R HA -0.064 4.276 4.340 -0.000 0.000 0.208 167 R C 0.297 176.303 176.300 -0.491 0.000 1.052 167 R CA 0.704 56.627 56.100 -0.296 0.000 1.116 167 R CB -0.408 29.671 30.300 -0.370 0.000 1.003 167 R HN 0.491 nan 8.270 nan 0.000 0.482 168 Y N -0.513 119.745 120.300 -0.071 0.000 2.648 168 Y HA 0.172 4.722 4.550 -0.000 0.000 0.270 168 Y C 0.089 175.962 175.900 -0.044 0.000 1.043 168 Y CA -0.696 57.365 58.100 -0.065 0.000 1.238 168 Y CB 0.731 39.132 38.460 -0.097 0.000 1.385 168 Y HN -0.037 nan 8.280 nan 0.000 0.569 169 R N 1.189 121.737 120.500 0.080 0.000 3.205 169 R HA -0.188 4.152 4.340 -0.000 0.000 0.249 169 R C -1.299 175.032 176.300 0.052 0.000 0.937 169 R CA 0.523 56.649 56.100 0.044 0.000 0.641 169 R CB -2.763 27.555 30.300 0.030 0.000 1.114 169 R HN 0.251 nan 8.270 nan 0.000 0.451 170 L N 0.076 121.332 121.223 0.054 0.000 2.334 170 L HA 0.514 4.854 4.340 -0.000 0.000 0.273 170 L C 0.684 177.566 176.870 0.019 0.000 1.013 170 L CA -1.150 53.709 54.840 0.032 0.000 0.816 170 L CB 1.663 43.736 42.059 0.023 0.000 1.278 170 L HN 0.048 nan 8.230 nan 0.000 0.431 171 K N 0.581 120.988 120.400 0.012 0.000 2.102 171 K HA 0.113 4.433 4.320 -0.000 0.000 0.244 171 K C 0.728 177.334 176.600 0.010 0.000 1.021 171 K CA -0.413 55.880 56.287 0.010 0.000 0.913 171 K CB 1.206 33.712 32.500 0.009 0.000 1.062 171 K HN 0.590 nan 8.250 nan 0.000 0.485 172 E N 0.687 120.893 120.200 0.011 0.000 2.110 172 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 172 E C 1.794 178.402 176.600 0.013 0.000 0.988 172 E CA 1.643 58.051 56.400 0.014 0.000 0.804 172 E CB 0.138 29.848 29.700 0.016 0.000 0.745 172 E HN 0.660 nan 8.360 nan 0.000 0.458 173 S N 0.438 116.145 115.700 0.012 0.000 2.370 173 S HA -0.245 4.225 4.470 -0.000 0.000 0.226 173 S C 1.809 176.414 174.600 0.008 0.000 1.033 173 S CA 1.126 59.333 58.200 0.011 0.000 1.011 173 S CB -0.437 62.769 63.200 0.010 0.000 0.852 173 S HN 0.302 nan 8.310 nan 0.000 0.457 174 Q N 0.670 120.472 119.800 0.004 0.000 2.576 174 Q HA 0.159 4.499 4.340 -0.000 0.000 0.218 174 Q C 0.111 176.104 176.000 -0.011 0.000 0.983 174 Q CA 0.341 56.142 55.803 -0.003 0.000 0.920 174 Q CB -0.432 28.304 28.738 -0.004 0.000 0.973 174 Q HN 0.591 nan 8.270 nan 0.000 0.528 175 L N 1.164 122.385 121.223 -0.003 0.000 2.379 175 L HA 0.305 4.645 4.340 -0.000 0.000 0.269 175 L C -2.161 174.717 176.870 0.013 0.000 1.084 175 L CA -2.337 52.502 54.840 -0.003 0.000 0.802 175 L CB 0.779 42.845 42.059 0.012 0.000 1.175 175 L HN -0.174 nan 8.230 nan 0.000 0.448 176 P HA 0.152 nan 4.420 nan 0.000 0.271 176 P C -0.920 176.402 177.300 0.035 0.000 1.220 176 P CA -0.025 63.091 63.100 0.026 0.000 0.768 176 P CB 0.527 32.246 31.700 0.031 0.000 0.848 177 R N 2.739 123.258 120.500 0.032 0.000 2.531 177 R HA 0.739 5.079 4.340 -0.000 0.000 0.260 177 R C 0.017 176.344 176.300 0.044 0.000 1.144 177 R CA -0.856 55.266 56.100 0.037 0.000 1.171 177 R CB 0.737 31.055 30.300 0.030 0.000 1.199 177 R HN 0.456 nan 8.270 nan 0.000 0.594 178 I N 0.183 120.782 120.570 0.048 0.000 2.680 178 I HA 0.108 4.278 4.170 -0.000 0.000 0.291 178 I C -1.059 175.084 176.117 0.044 0.000 1.244 178 I CA -0.848 60.485 61.300 0.055 0.000 1.042 178 I CB 2.118 40.166 38.000 0.080 0.000 1.277 178 I HN 0.415 nan 8.210 nan 0.000 0.423 179 Q N 5.914 125.735 119.800 0.034 0.000 2.361 179 Q HA 0.082 4.422 4.340 -0.000 0.000 0.276 179 Q C 0.840 176.855 176.000 0.025 0.000 1.022 179 Q CA 0.273 56.090 55.803 0.024 0.000 0.898 179 Q CB 1.132 29.878 28.738 0.014 0.000 1.246 179 Q HN 0.699 nan 8.270 nan 0.000 0.410 180 R N 2.218 122.733 120.500 0.024 0.000 2.081 180 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 180 R C 1.384 177.693 176.300 0.015 0.000 1.131 180 R CA 1.595 57.711 56.100 0.027 0.000 0.960 180 R CB -0.109 30.209 30.300 0.028 0.000 0.856 180 R HN 0.656 nan 8.270 nan 0.000 0.436 181 A N 1.062 123.885 122.820 0.004 0.000 2.239 181 A HA -0.065 4.255 4.320 -0.000 0.000 0.209 181 A C 0.301 177.867 177.584 -0.029 0.000 1.171 181 A CA 0.256 52.284 52.037 -0.015 0.000 0.768 181 A CB -0.419 18.573 19.000 -0.014 0.000 0.790 181 A HN 0.412 nan 8.150 nan 0.000 0.478 182 D N 0.203 120.593 120.400 -0.015 0.000 2.487 182 D HA 0.041 4.681 4.640 -0.000 0.000 0.243 182 D C -1.504 174.766 176.300 -0.049 0.000 1.154 182 D CA -1.291 52.695 54.000 -0.023 0.000 0.876 182 D CB 0.988 41.788 40.800 0.000 0.000 1.161 182 D HN 0.024 nan 8.370 nan 0.000 0.478 183 P HA -0.193 nan 4.420 nan 0.000 0.218 183 P C 1.425 178.679 177.300 -0.078 0.000 1.154 183 P CA 0.762 63.807 63.100 -0.092 0.000 0.872 183 P CB 0.362 32.003 31.700 -0.098 0.000 0.790 184 V N -0.966 118.871 119.914 -0.128 0.000 2.649 184 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 184 V C 2.329 178.361 176.094 -0.103 0.000 1.054 184 V CA 1.715 63.885 62.300 -0.216 0.000 1.073 184 V CB -1.474 30.009 31.823 -0.567 0.000 0.699 184 V HN 0.081 nan 8.190 nan 0.000 0.463 185 A N 0.452 123.231 122.820 -0.068 0.000 1.858 185 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 185 A C 2.182 179.797 177.584 0.052 0.000 1.190 185 A CA 1.887 53.927 52.037 0.005 0.000 0.617 185 A CB -0.609 18.404 19.000 0.023 0.000 0.827 185 A HN 0.471 nan 8.150 nan 0.000 0.443 186 L N -2.080 119.165 121.223 0.038 0.000 1.990 186 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 186 L C 2.617 179.597 176.870 0.184 0.000 1.072 186 L CA 2.174 57.053 54.840 0.065 0.000 0.755 186 L CB -0.970 41.032 42.059 -0.095 0.000 0.889 186 L HN 0.603 nan 8.230 nan 0.000 0.432 187 Y N 0.540 120.857 120.300 0.029 0.000 2.348 187 Y HA -0.234 4.316 4.550 -0.000 0.000 0.285 187 Y C 1.962 177.895 175.900 0.055 0.000 1.173 187 Y CA 1.422 59.570 58.100 0.081 0.000 1.263 187 Y CB 0.009 38.445 38.460 -0.041 0.000 0.974 187 Y HN 0.105 nan 8.280 nan 0.000 0.547 188 L N -0.998 120.287 121.223 0.104 0.000 2.766 188 L HA 0.328 4.668 4.340 -0.000 0.000 0.242 188 L C 1.261 178.140 176.870 0.014 0.000 1.136 188 L CA 0.347 55.200 54.840 0.021 0.000 0.933 188 L CB 0.073 42.181 42.059 0.082 0.000 1.241 188 L HN 0.267 nan 8.230 nan 0.000 0.522 189 G N 1.970 110.809 108.800 0.064 0.000 2.324 189 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.292 189 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.292 189 G C -0.098 174.841 174.900 0.065 0.000 1.079 189 G CA -0.185 44.960 45.100 0.075 0.000 1.026 189 G HN 0.193 nan 8.290 nan 0.000 0.506 190 L N -0.259 121.005 121.223 0.069 0.000 2.380 190 L HA 0.421 4.761 4.340 -0.000 0.000 0.273 190 L C 0.885 177.795 176.870 0.067 0.000 1.138 190 L CA -0.074 54.808 54.840 0.069 0.000 0.832 190 L CB 0.877 42.978 42.059 0.071 0.000 1.124 190 L HN 0.174 nan 8.230 nan 0.000 0.454 191 K N 3.213 123.654 120.400 0.068 0.000 2.221 191 K HA 0.341 4.661 4.320 -0.000 0.000 0.258 191 K C -0.374 176.260 176.600 0.056 0.000 0.944 191 K CA -1.004 55.320 56.287 0.061 0.000 0.823 191 K CB 1.999 34.536 32.500 0.062 0.000 1.113 191 K HN 0.435 nan 8.250 nan 0.000 0.431 192 R N 1.169 121.698 120.500 0.048 0.000 2.695 192 R HA -0.210 4.129 4.340 -0.000 0.000 0.304 192 R C 0.526 176.853 176.300 0.045 0.000 0.836 192 R CA 1.902 58.028 56.100 0.043 0.000 1.135 192 R CB -0.563 29.758 30.300 0.036 0.000 0.882 192 R HN 1.005 nan 8.270 nan 0.000 0.413 193 G N 2.947 111.774 108.800 0.047 0.000 2.391 193 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.204 193 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.204 193 G C -0.146 174.788 174.900 0.055 0.000 1.012 193 G CA -0.012 45.116 45.100 0.046 0.000 0.651 193 G HN 0.628 nan 8.290 nan 0.000 0.494 194 E N -0.008 120.232 120.200 0.067 0.000 2.409 194 E HA 0.496 4.846 4.350 -0.000 0.000 0.257 194 E C -0.452 176.201 176.600 0.088 0.000 1.150 194 E CA 0.027 56.477 56.400 0.083 0.000 0.942 194 E CB 1.911 31.671 29.700 0.100 0.000 0.979 194 E HN 0.149 nan 8.360 nan 0.000 0.447 195 V N 2.178 122.154 119.914 0.103 0.000 2.531 195 V HA 0.208 4.328 4.120 -0.000 0.000 0.301 195 V C -0.474 175.701 176.094 0.134 0.000 1.034 195 V CA -0.801 61.568 62.300 0.115 0.000 0.865 195 V CB 1.720 33.615 31.823 0.120 0.000 0.995 195 V HN 0.478 nan 8.190 nan 0.000 0.424 196 V N 2.216 122.205 119.914 0.125 0.000 2.481 196 V HA 0.620 4.740 4.120 -0.000 0.000 0.286 196 V C -0.156 175.965 176.094 0.043 0.000 1.042 196 V CA -0.859 61.509 62.300 0.112 0.000 0.928 196 V CB 1.400 33.314 31.823 0.151 0.000 0.986 196 V HN 0.858 nan 8.190 nan 0.000 0.462 197 K N 4.752 125.139 120.400 -0.022 0.000 2.234 197 K HA 0.600 4.920 4.320 -0.000 0.000 0.277 197 K C -1.013 175.409 176.600 -0.297 0.000 1.038 197 K CA -0.640 55.483 56.287 -0.273 0.000 0.888 197 K CB 1.022 33.395 32.500 -0.211 0.000 1.091 197 K HN 0.841 nan 8.250 nan 0.000 0.467 198 I N 6.003 126.314 120.570 -0.432 0.000 2.354 198 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 198 I C -0.125 175.768 176.117 -0.374 0.000 0.989 198 I CA -0.850 60.211 61.300 -0.398 0.000 1.188 198 I CB 1.446 39.169 38.000 -0.463 0.000 1.342 198 I HN 0.468 nan 8.210 nan 0.000 0.457 199 I N 6.995 127.412 120.570 -0.255 0.000 2.428 199 I HA 0.324 4.494 4.170 -0.000 0.000 0.279 199 I C 0.053 176.105 176.117 -0.109 0.000 1.040 199 I CA -0.533 60.653 61.300 -0.189 0.000 1.171 199 I CB 0.449 38.369 38.000 -0.133 0.000 1.312 199 I HN 0.636 nan 8.210 nan 0.000 0.470 200 R N 4.225 124.681 120.500 -0.072 0.000 2.674 200 R HA 0.642 4.982 4.340 -0.000 0.000 0.266 200 R C -0.712 175.606 176.300 0.030 0.000 1.016 200 R CA -1.154 54.938 56.100 -0.013 0.000 1.062 200 R CB 1.293 31.596 30.300 0.005 0.000 1.142 200 R HN 0.095 nan 8.270 nan 0.000 0.517 201 K N 0.897 121.309 120.400 0.020 0.000 2.218 201 K HA 0.269 4.589 4.320 -0.000 0.000 0.276 201 K C -0.468 176.149 176.600 0.028 0.000 1.022 201 K CA -0.248 56.053 56.287 0.023 0.000 0.946 201 K CB 1.613 34.117 32.500 0.005 0.000 1.000 201 K HN 0.619 nan 8.250 nan 0.000 0.468 202 S N 0.377 116.094 115.700 0.028 0.000 2.546 202 S HA 0.146 4.616 4.470 -0.000 0.000 0.274 202 S C 0.364 174.961 174.600 -0.005 0.000 1.121 202 S CA -0.725 57.479 58.200 0.007 0.000 0.887 202 S CB 0.870 64.070 63.200 0.001 0.000 1.094 202 S HN 0.585 nan 8.310 nan 0.000 0.474 203 E N 1.660 121.849 120.200 -0.019 0.000 2.511 203 E HA 0.030 4.380 4.350 -0.000 0.000 0.196 203 E C 0.774 177.361 176.600 -0.023 0.000 1.066 203 E CA 0.712 57.100 56.400 -0.019 0.000 0.871 203 E CB -0.089 29.598 29.700 -0.022 0.000 0.863 203 E HN 0.459 nan 8.360 nan 0.000 0.520 204 T N 0.180 114.716 114.554 -0.030 0.000 2.980 204 T HA 0.025 4.375 4.350 -0.000 0.000 0.239 204 T C 0.548 175.240 174.700 -0.013 0.000 1.011 204 T CA 0.836 62.916 62.100 -0.033 0.000 1.171 204 T CB 0.336 69.165 68.868 -0.065 0.000 0.873 204 T HN 0.294 nan 8.240 nan 0.000 0.431 205 S N 0.323 116.022 115.700 -0.001 0.000 2.736 205 S HA 0.590 5.060 4.470 -0.000 0.000 0.285 205 S C 1.279 175.899 174.600 0.033 0.000 1.163 205 S CA -0.272 57.941 58.200 0.022 0.000 1.025 205 S CB 1.469 64.694 63.200 0.041 0.000 1.030 205 S HN 0.346 nan 8.310 nan 0.000 0.486 206 G N 3.193 112.008 108.800 0.025 0.000 2.816 206 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.229 206 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.229 206 G C 0.587 175.511 174.900 0.040 0.000 1.158 206 G CA 0.929 46.044 45.100 0.025 0.000 0.761 206 G HN 0.752 nan 8.290 nan 0.000 0.636 207 R N -1.423 119.110 120.500 0.055 0.000 2.604 207 R HA 0.562 4.902 4.340 -0.000 0.000 0.287 207 R C -1.696 174.691 176.300 0.144 0.000 0.970 207 R CA -0.758 55.383 56.100 0.069 0.000 0.946 207 R CB 1.939 32.262 30.300 0.039 0.000 1.127 207 R HN 0.297 nan 8.270 nan 0.000 0.473 208 Y N 0.208 120.496 120.300 -0.021 0.000 2.358 208 Y HA 0.410 4.960 4.550 0.000 0.000 0.324 208 Y C -1.584 174.288 175.900 -0.046 0.000 1.123 208 Y CA -0.770 57.320 58.100 -0.017 0.000 1.067 208 Y CB 1.486 39.935 38.460 -0.018 0.000 1.230 208 Y HN 0.748 nan 8.280 nan 0.000 0.429 209 A N 4.453 126.912 122.820 -0.602 0.000 2.309 209 A HA 0.634 4.954 4.320 -0.000 0.000 0.290 209 A C -0.294 176.717 177.584 -0.954 0.000 1.206 209 A CA 0.037 51.689 52.037 -0.641 0.000 0.850 209 A CB 0.438 19.268 19.000 -0.282 0.000 1.118 209 A HN 0.681 nan 8.150 nan 0.000 0.523 210 S N 1.327 116.515 115.700 -0.853 0.000 2.607 210 S HA 0.808 5.278 4.470 -0.000 0.000 0.303 210 S C -1.547 172.667 174.600 -0.644 0.000 1.086 210 S CA -0.386 57.479 58.200 -0.558 0.000 0.995 210 S CB 0.625 63.647 63.200 -0.297 0.000 1.084 210 S HN 0.489 nan 8.310 nan 0.000 0.507 211 Y N 1.542 121.756 120.300 -0.144 0.000 2.331 211 Y HA 0.518 5.068 4.550 -0.000 0.000 0.326 211 Y C 0.357 176.227 175.900 -0.051 0.000 1.020 211 Y CA -0.795 57.254 58.100 -0.085 0.000 1.136 211 Y CB 1.321 39.738 38.460 -0.072 0.000 1.157 211 Y HN 0.440 nan 8.280 nan 0.000 0.444 212 R N 3.046 123.592 120.500 0.077 0.000 2.664 212 R HA 0.663 5.003 4.340 -0.000 0.000 0.286 212 R C -1.262 175.092 176.300 0.090 0.000 0.967 212 R CA -1.122 55.021 56.100 0.071 0.000 0.933 212 R CB 2.975 33.309 30.300 0.055 0.000 1.146 212 R HN 0.761 nan 8.270 nan 0.000 0.468 213 I N 1.838 122.453 120.570 0.075 0.000 2.389 213 I HA 0.170 4.340 4.170 -0.000 0.000 0.288 213 I C 0.011 176.165 176.117 0.062 0.000 0.999 213 I CA -0.667 60.676 61.300 0.072 0.000 1.129 213 I CB 1.114 39.150 38.000 0.059 0.000 1.288 213 I HN 0.703 nan 8.210 nan 0.000 0.444 214 C N 8.391 127.731 119.300 0.067 0.000 2.641 214 C HA 0.201 4.661 4.460 -0.000 0.000 0.412 214 C C 0.378 175.396 174.990 0.047 0.000 1.312 214 C CA 0.053 59.107 59.018 0.059 0.000 1.838 214 C CB -0.542 27.236 27.740 0.063 0.000 2.682 214 C HN 0.829 nan 8.230 nan 0.000 0.627 215 M N 0.000 119.625 119.600 0.041 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 55.320 55.300 0.034 0.000 0.988 215 M CB 0.000 32.617 32.600 0.029 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411