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 2qal_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.923 174.900 0.038 0.000 0.946 1 G CA 0.000 45.125 45.100 0.042 0.000 0.502 2 Q N 0.950 120.773 119.800 0.039 0.000 3.240 2 Q HA 0.793 5.133 4.340 -0.000 0.000 0.302 2 Q C -0.524 175.491 176.000 0.026 0.000 0.991 2 Q CA -0.915 54.905 55.803 0.028 0.000 0.728 2 Q CB 0.276 29.025 28.738 0.019 0.000 2.946 2 Q HN 0.686 nan 8.270 nan 0.000 0.348 3 K N -0.374 120.027 120.400 0.002 0.000 6.865 3 K HA -0.077 4.243 4.320 -0.000 0.000 0.761 3 K C -0.910 175.675 176.600 -0.025 0.000 2.274 3 K CA 0.142 56.412 56.287 -0.027 0.000 1.700 3 K CB -1.166 31.324 32.500 -0.016 0.000 1.937 3 K HN 0.363 nan 8.250 nan 0.000 0.307 4 V N 3.333 123.217 119.914 -0.050 0.000 2.881 4 V HA 0.091 4.211 4.120 -0.000 0.000 0.303 4 V C 0.376 176.456 176.094 -0.023 0.000 1.070 4 V CA -0.152 62.137 62.300 -0.019 0.000 1.074 4 V CB 1.050 32.855 31.823 -0.030 0.000 1.012 4 V HN 0.645 nan 8.190 nan 0.000 0.482 5 H N 7.839 126.866 119.070 -0.072 0.000 2.975 5 H HA 0.209 4.765 4.556 0.000 0.000 0.303 5 H C -1.486 173.769 175.328 -0.122 0.000 1.023 5 H CA -0.749 55.232 56.048 -0.110 0.000 1.473 5 H CB 1.314 31.065 29.762 -0.018 0.000 1.498 5 H HN 0.564 nan 8.280 nan 0.000 0.549 6 P HA -0.213 nan 4.420 nan 0.000 0.211 6 P C 1.080 178.459 177.300 0.132 0.000 1.179 6 P CA 1.499 64.609 63.100 0.015 0.000 0.910 6 P CB 0.317 31.991 31.700 -0.043 0.000 0.785 7 N N -0.153 118.723 118.700 0.294 0.000 2.272 7 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 7 N C 1.981 177.478 175.510 -0.021 0.000 1.014 7 N CA 1.727 54.867 53.050 0.151 0.000 0.870 7 N CB -0.848 37.776 38.487 0.227 0.000 0.975 7 N HN 0.166 nan 8.380 nan 0.000 0.433 8 G N -0.417 108.385 108.800 0.003 0.000 2.426 8 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.214 8 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.214 8 G C 1.261 176.106 174.900 -0.092 0.000 1.156 8 G CA 0.201 45.215 45.100 -0.144 0.000 0.802 8 G HN 0.340 nan 8.290 nan 0.000 0.534 9 I N 0.159 120.711 120.570 -0.030 0.000 3.444 9 I HA 0.203 4.373 4.170 -0.000 0.000 0.287 9 I C 1.926 178.005 176.117 -0.064 0.000 1.302 9 I CA 0.145 61.420 61.300 -0.042 0.000 1.368 9 I CB -0.011 37.969 38.000 -0.032 0.000 1.048 9 I HN 0.007 nan 8.210 nan 0.000 0.487 10 R N -1.070 119.377 120.500 -0.089 0.000 2.535 10 R HA 0.290 4.630 4.340 -0.000 0.000 0.323 10 R C 1.625 177.793 176.300 -0.220 0.000 0.979 10 R CA -0.120 55.916 56.100 -0.108 0.000 1.120 10 R CB 0.136 30.400 30.300 -0.059 0.000 1.306 10 R HN 0.275 nan 8.270 nan 0.000 0.540 11 L N 0.070 121.088 121.223 -0.342 0.000 2.351 11 L HA -0.146 4.194 4.340 -0.000 0.000 0.220 11 L C 2.028 178.452 176.870 -0.744 0.000 1.127 11 L CA 1.538 55.942 54.840 -0.727 0.000 0.786 11 L CB -0.278 41.236 42.059 -0.908 0.000 0.914 11 L HN 0.382 nan 8.230 nan 0.000 0.443 12 G N -0.038 108.561 108.800 -0.335 0.000 2.437 12 G HA2 0.057 4.017 3.960 -0.000 0.000 0.212 12 G HA3 0.057 4.017 3.960 -0.000 0.000 0.212 12 G C 0.798 175.649 174.900 -0.082 0.000 1.174 12 G CA 0.309 45.323 45.100 -0.144 0.000 0.811 12 G HN 0.191 nan 8.290 nan 0.000 0.537 13 I N -1.736 118.785 120.570 -0.082 0.000 3.002 13 I HA 0.521 4.691 4.170 -0.000 0.000 0.310 13 I C 1.384 177.470 176.117 -0.050 0.000 1.087 13 I CA -0.485 60.789 61.300 -0.042 0.000 1.017 13 I CB 1.347 39.337 38.000 -0.015 0.000 1.226 13 I HN 0.857 nan 8.210 nan 0.000 0.443 14 V N -0.213 119.684 119.914 -0.028 0.000 1.705 14 V HA -0.298 3.822 4.120 -0.000 0.000 0.053 14 V C -0.176 175.895 176.094 -0.040 0.000 0.495 14 V CA 2.403 64.689 62.300 -0.024 0.000 1.481 14 V CB -2.433 29.384 31.823 -0.011 0.000 1.731 14 V HN 1.071 nan 8.190 nan 0.000 0.795 15 K N 1.613 121.969 120.400 -0.073 0.000 2.601 15 K HA 0.716 5.036 4.320 -0.000 0.000 0.249 15 K C -2.577 173.936 176.600 -0.145 0.000 0.966 15 K CA -1.294 54.932 56.287 -0.101 0.000 0.827 15 K CB 2.503 34.929 32.500 -0.122 0.000 1.178 15 K HN 0.459 nan 8.250 nan 0.000 0.437 16 P HA 0.202 nan 4.420 nan 0.000 0.279 16 P C -0.355 176.925 177.300 -0.034 0.000 1.252 16 P CA -0.593 62.497 63.100 -0.017 0.000 0.811 16 P CB 0.734 32.460 31.700 0.043 0.000 1.035 17 W N 1.448 122.744 121.300 -0.006 0.000 2.161 17 W HA 0.073 4.733 4.660 0.000 0.000 0.344 17 W C 0.854 177.371 176.519 -0.003 0.000 1.262 17 W CA 0.229 57.565 57.345 -0.016 0.000 1.270 17 W CB 0.308 29.746 29.460 -0.037 0.000 1.126 17 W HN 0.416 nan 8.180 nan 0.000 0.598 18 N N 0.347 119.218 118.700 0.286 0.000 2.270 18 N HA 0.008 4.748 4.740 -0.000 0.000 0.198 18 N C -0.818 174.821 175.510 0.215 0.000 1.117 18 N CA 0.328 53.486 53.050 0.180 0.000 0.845 18 N CB 0.378 38.937 38.487 0.120 0.000 0.980 18 N HN 0.036 nan 8.380 nan 0.000 0.486 19 S N -0.624 115.215 115.700 0.232 0.000 2.689 19 S HA 0.041 4.511 4.470 -0.000 0.000 0.151 19 S C -0.688 173.862 174.600 -0.083 0.000 1.155 19 S CA -0.727 57.618 58.200 0.241 0.000 1.144 19 S CB 0.664 64.085 63.200 0.368 0.000 1.526 19 S HN 0.113 nan 8.310 nan 0.000 0.419 20 T N 4.459 119.046 114.554 0.054 0.000 2.794 20 T HA 0.552 4.902 4.350 -0.000 0.000 0.304 20 T C -0.673 174.062 174.700 0.058 0.000 0.973 20 T CA -0.229 61.820 62.100 -0.085 0.000 0.972 20 T CB -0.198 68.702 68.868 0.053 0.000 0.952 20 T HN 0.635 nan 8.240 nan 0.000 0.509 21 W N 4.115 125.397 121.300 -0.031 0.000 3.707 21 W HA 0.434 5.094 4.660 -0.000 0.000 0.294 21 W C -1.895 174.646 176.519 0.037 0.000 1.248 21 W CA -2.076 55.274 57.345 0.009 0.000 1.217 21 W CB 0.086 29.529 29.460 -0.029 0.000 1.306 21 W HN 0.426 nan 8.180 nan 0.000 0.532 22 F N 2.836 122.906 119.950 0.199 0.000 2.403 22 F HA 0.687 5.214 4.527 -0.000 0.000 0.320 22 F C 0.021 176.018 175.800 0.328 0.000 1.176 22 F CA 0.702 58.794 58.000 0.153 0.000 1.206 22 F CB 1.205 40.260 39.000 0.093 0.000 1.235 22 F HN 0.647 nan 8.300 nan 0.000 0.565 23 A N 3.127 125.560 122.820 -0.645 0.000 2.594 23 A HA 0.346 4.666 4.320 -0.000 0.000 0.301 23 A C -1.591 175.780 177.584 -0.355 0.000 1.022 23 A CA -0.993 50.939 52.037 -0.175 0.000 0.738 23 A CB 0.305 19.451 19.000 0.243 0.000 1.263 23 A HN 0.779 nan 8.150 nan 0.000 0.409 24 N N 0.259 118.896 118.700 -0.105 0.000 2.493 24 N HA 0.473 5.213 4.740 -0.000 0.000 0.275 24 N C 1.407 176.938 175.510 0.035 0.000 1.186 24 N CA 0.329 53.345 53.050 -0.057 0.000 0.978 24 N CB 0.766 39.283 38.487 0.050 0.000 1.184 24 N HN 0.626 nan 8.380 nan 0.000 0.487 25 T N 0.480 115.015 114.554 -0.032 0.000 2.684 25 T HA -0.333 4.017 4.350 -0.000 0.000 0.267 25 T C 1.637 176.372 174.700 0.058 0.000 1.032 25 T CA 2.002 64.087 62.100 -0.025 0.000 1.155 25 T CB -0.394 68.442 68.868 -0.055 0.000 0.857 25 T HN 0.652 nan 8.240 nan 0.000 0.457 26 K N 1.973 122.404 120.400 0.052 0.000 1.987 26 K HA -0.212 4.108 4.320 -0.000 0.000 0.216 26 K C 1.962 178.606 176.600 0.074 0.000 1.051 26 K CA 2.056 58.376 56.287 0.054 0.000 0.942 26 K CB -0.365 32.160 32.500 0.042 0.000 0.722 26 K HN 0.405 nan 8.250 nan 0.000 0.444 27 E N -0.113 120.137 120.200 0.082 0.000 2.479 27 E HA 0.054 4.404 4.350 -0.000 0.000 0.193 27 E C 1.579 178.240 176.600 0.102 0.000 1.049 27 E CA -0.002 56.437 56.400 0.066 0.000 0.870 27 E CB -0.449 29.268 29.700 0.028 0.000 0.944 27 E HN 0.388 nan 8.360 nan 0.000 0.492 28 F N 2.095 122.057 119.950 0.020 0.000 2.126 28 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 28 F C 2.209 178.064 175.800 0.091 0.000 1.096 28 F CA 1.566 59.611 58.000 0.075 0.000 1.255 28 F CB -0.228 38.764 39.000 -0.013 0.000 0.997 28 F HN 0.142 nan 8.300 nan 0.000 0.479 29 A N 0.577 123.572 122.820 0.291 0.000 1.851 29 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 29 A C 1.758 179.388 177.584 0.077 0.000 1.195 29 A CA 2.329 54.479 52.037 0.189 0.000 0.622 29 A CB -1.302 17.775 19.000 0.129 0.000 0.831 29 A HN 0.523 nan 8.150 nan 0.000 0.444 30 D N -0.470 119.953 120.400 0.039 0.000 2.178 30 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 30 D C 1.636 177.898 176.300 -0.063 0.000 0.974 30 D CA 1.174 55.173 54.000 -0.002 0.000 0.841 30 D CB -0.388 40.407 40.800 -0.009 0.000 0.953 30 D HN 0.495 nan 8.370 nan 0.000 0.478 31 N N -0.089 118.537 118.700 -0.123 0.000 2.192 31 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 31 N C 1.475 176.807 175.510 -0.297 0.000 1.013 31 N CA 0.640 53.498 53.050 -0.320 0.000 0.863 31 N CB -0.042 38.173 38.487 -0.454 0.000 0.990 31 N HN 0.185 nan 8.380 nan 0.000 0.430 32 L N -0.425 120.748 121.223 -0.082 0.000 2.131 32 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 32 L C 1.854 178.764 176.870 0.068 0.000 1.087 32 L CA 0.778 55.645 54.840 0.045 0.000 0.767 32 L CB -0.322 41.783 42.059 0.077 0.000 0.917 32 L HN 0.167 nan 8.230 nan 0.000 0.441 33 D N -0.114 120.318 120.400 0.054 0.000 2.106 33 D HA -0.227 4.413 4.640 -0.000 0.000 0.191 33 D C 2.328 178.706 176.300 0.131 0.000 0.997 33 D CA 1.870 55.943 54.000 0.121 0.000 0.834 33 D CB 0.050 40.896 40.800 0.077 0.000 0.956 33 D HN 0.308 nan 8.370 nan 0.000 0.448 34 S N -0.298 115.409 115.700 0.012 0.000 2.356 34 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 34 S C 1.842 176.430 174.600 -0.019 0.000 1.032 34 S CA 1.659 59.840 58.200 -0.033 0.000 1.005 34 S CB -0.644 62.488 63.200 -0.114 0.000 0.867 34 S HN 0.142 nan 8.310 nan 0.000 0.449 35 D N 0.472 120.849 120.400 -0.038 0.000 2.172 35 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 35 D C 1.442 177.823 176.300 0.134 0.000 0.999 35 D CA 1.437 55.445 54.000 0.014 0.000 0.856 35 D CB -0.325 40.516 40.800 0.068 0.000 0.934 35 D HN 0.487 nan 8.370 nan 0.000 0.453 36 F N 1.332 121.288 119.950 0.009 0.000 2.118 36 F HA 0.021 4.548 4.527 -0.000 0.000 0.293 36 F C 1.870 177.694 175.800 0.040 0.000 1.102 36 F CA 1.194 59.213 58.000 0.032 0.000 1.247 36 F CB -0.168 38.852 39.000 0.033 0.000 1.017 36 F HN -0.221 nan 8.300 nan 0.000 0.475 37 K N 0.273 120.596 120.400 -0.129 0.000 2.063 37 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 37 K C 2.075 178.624 176.600 -0.085 0.000 1.048 37 K CA 2.133 58.308 56.287 -0.187 0.000 0.928 37 K CB -0.734 31.742 32.500 -0.041 0.000 0.713 37 K HN 0.401 nan 8.250 nan 0.000 0.442 38 V N -0.870 119.014 119.914 -0.049 0.000 2.358 38 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 38 V C 2.207 178.304 176.094 0.005 0.000 1.047 38 V CA 1.355 63.644 62.300 -0.020 0.000 1.035 38 V CB -0.669 31.131 31.823 -0.039 0.000 0.658 38 V HN 0.146 nan 8.190 nan 0.000 0.452 39 R N 1.221 121.712 120.500 -0.015 0.000 2.080 39 R HA -0.225 4.115 4.340 -0.000 0.000 0.236 39 R C 2.697 178.978 176.300 -0.032 0.000 1.137 39 R CA 2.556 58.658 56.100 0.004 0.000 0.943 39 R CB -0.532 29.801 30.300 0.054 0.000 0.846 39 R HN 0.901 nan 8.270 nan 0.000 0.431 40 Q N -1.345 118.373 119.800 -0.138 0.000 2.096 40 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 40 Q C 1.713 177.646 176.000 -0.112 0.000 0.982 40 Q CA 1.774 57.477 55.803 -0.166 0.000 0.850 40 Q CB -0.648 27.889 28.738 -0.335 0.000 0.901 40 Q HN 0.359 nan 8.270 nan 0.000 0.422 41 Y N 0.748 120.968 120.300 -0.135 0.000 2.145 41 Y HA -0.152 4.398 4.550 0.000 0.000 0.286 41 Y C 2.134 177.996 175.900 -0.064 0.000 1.145 41 Y CA 1.095 59.139 58.100 -0.092 0.000 1.148 41 Y CB -0.077 38.329 38.460 -0.090 0.000 0.981 41 Y HN 0.157 nan 8.280 nan 0.000 0.507 42 L N -0.619 120.675 121.223 0.118 0.000 2.265 42 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 42 L C 1.938 178.827 176.870 0.031 0.000 1.117 42 L CA 1.925 56.803 54.840 0.063 0.000 0.782 42 L CB -1.422 40.663 42.059 0.043 0.000 0.914 42 L HN 0.304 nan 8.230 nan 0.000 0.441 43 T N -1.585 112.973 114.554 0.007 0.000 2.939 43 T HA -0.085 4.265 4.350 -0.000 0.000 0.254 43 T C 1.971 176.653 174.700 -0.031 0.000 1.041 43 T CA 0.475 62.567 62.100 -0.013 0.000 1.142 43 T CB 0.389 69.243 68.868 -0.023 0.000 0.874 43 T HN 0.153 nan 8.240 nan 0.000 0.452 44 K N 1.340 121.704 120.400 -0.060 0.000 2.001 44 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 44 K C 2.091 178.665 176.600 -0.044 0.000 1.048 44 K CA 1.286 57.524 56.287 -0.082 0.000 0.932 44 K CB -0.088 32.310 32.500 -0.170 0.000 0.715 44 K HN 0.366 nan 8.250 nan 0.000 0.437 45 E N 0.135 120.329 120.200 -0.009 0.000 2.333 45 E HA -0.109 4.241 4.350 -0.000 0.000 0.198 45 E C 0.162 176.769 176.600 0.012 0.000 1.007 45 E CA 0.412 56.825 56.400 0.023 0.000 0.845 45 E CB 0.214 29.962 29.700 0.080 0.000 0.766 45 E HN 0.108 nan 8.360 nan 0.000 0.507 46 L N 0.228 121.454 121.223 0.005 0.000 2.892 46 L HA 0.335 4.675 4.340 -0.000 0.000 0.251 46 L C 0.890 177.755 176.870 -0.008 0.000 1.339 46 L CA -0.100 54.741 54.840 0.002 0.000 0.900 46 L CB -0.307 41.757 42.059 0.009 0.000 1.246 46 L HN -0.017 nan 8.230 nan 0.000 0.524 47 A N 2.338 125.149 122.820 -0.015 0.000 1.830 47 A HA -0.145 4.175 4.320 -0.000 0.000 0.214 47 A C 1.794 179.366 177.584 -0.019 0.000 1.218 47 A CA 1.345 53.368 52.037 -0.023 0.000 0.628 47 A CB -0.230 18.754 19.000 -0.026 0.000 0.860 47 A HN 0.528 nan 8.150 nan 0.000 0.454 48 K N 0.937 121.327 120.400 -0.017 0.000 2.668 48 K HA 0.267 4.587 4.320 -0.000 0.000 0.204 48 K C 1.144 177.738 176.600 -0.010 0.000 1.016 48 K CA 0.985 57.263 56.287 -0.015 0.000 1.131 48 K CB -0.868 31.624 32.500 -0.013 0.000 0.891 48 K HN 0.362 nan 8.250 nan 0.000 0.499 49 A N 0.919 123.734 122.820 -0.008 0.000 2.168 49 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 49 A C 0.709 178.292 177.584 -0.001 0.000 1.152 49 A CA 0.529 52.565 52.037 -0.003 0.000 0.716 49 A CB -0.279 18.722 19.000 0.001 0.000 0.794 49 A HN 0.437 nan 8.150 nan 0.000 0.465 50 S N -1.643 114.054 115.700 -0.005 0.000 3.682 50 S HA -0.143 4.327 4.470 -0.000 0.000 0.354 50 S C 0.036 174.638 174.600 0.005 0.000 1.034 50 S CA 0.591 58.788 58.200 -0.005 0.000 1.084 50 S CB -2.411 60.786 63.200 -0.004 0.000 0.903 50 S HN 1.349 nan 8.310 nan 0.000 0.470 51 V N 1.795 121.714 119.914 0.008 0.000 2.498 51 V HA 0.628 4.748 4.120 -0.000 0.000 0.279 51 V C 1.144 177.248 176.094 0.017 0.000 1.048 51 V CA 0.730 63.045 62.300 0.026 0.000 0.967 51 V CB 1.787 33.629 31.823 0.031 0.000 0.988 51 V HN 0.698 nan 8.190 nan 0.000 0.473 52 S N 6.666 122.384 115.700 0.030 0.000 2.527 52 S HA 0.283 4.753 4.470 -0.000 0.000 0.225 52 S C 1.132 175.722 174.600 -0.017 0.000 1.046 52 S CA -0.020 58.179 58.200 -0.001 0.000 0.929 52 S CB -0.049 63.149 63.200 -0.003 0.000 0.851 52 S HN 0.786 nan 8.310 nan 0.000 0.565 53 R N 0.024 120.511 120.500 -0.021 0.000 2.843 53 R HA 0.740 5.080 4.340 -0.000 0.000 0.232 53 R C -1.131 175.175 176.300 0.010 0.000 1.305 53 R CA -0.499 55.541 56.100 -0.101 0.000 1.096 53 R CB 1.082 31.131 30.300 -0.418 0.000 1.455 53 R HN 0.460 nan 8.270 nan 0.000 0.520 54 I N 1.692 122.271 120.570 0.014 0.000 2.698 54 I HA 0.075 4.245 4.170 -0.000 0.000 0.307 54 I C -1.244 174.939 176.117 0.111 0.000 1.659 54 I CA -0.393 60.970 61.300 0.105 0.000 0.769 54 I CB 0.741 38.789 38.000 0.079 0.000 1.928 54 I HN 0.252 nan 8.210 nan 0.000 0.550 55 V N 3.485 123.474 119.914 0.125 0.000 3.230 55 V HA 0.029 4.149 4.120 -0.000 0.000 0.302 55 V C 0.473 176.660 176.094 0.155 0.000 1.158 55 V CA 0.775 63.163 62.300 0.147 0.000 1.279 55 V CB 0.602 32.537 31.823 0.186 0.000 0.983 55 V HN 0.364 nan 8.190 nan 0.000 0.506 56 I N 2.637 123.318 120.570 0.185 0.000 2.560 56 I HA 0.382 4.552 4.170 -0.000 0.000 0.283 56 I C -0.458 175.806 176.117 0.245 0.000 1.115 56 I CA -0.295 61.105 61.300 0.167 0.000 1.066 56 I CB 1.581 39.667 38.000 0.144 0.000 1.221 56 I HN 0.646 nan 8.210 nan 0.000 0.450 57 E N 5.907 126.203 120.200 0.160 0.000 2.191 57 E HA 0.587 4.937 4.350 -0.000 0.000 0.274 57 E C -0.726 175.911 176.600 0.062 0.000 0.948 57 E CA -0.971 55.541 56.400 0.187 0.000 0.802 57 E CB 2.031 31.816 29.700 0.141 0.000 1.137 57 E HN 0.408 nan 8.360 nan 0.000 0.397 58 R N 3.061 123.607 120.500 0.076 0.000 2.494 58 R HA 0.239 4.579 4.340 -0.000 0.000 0.284 58 R C -2.146 174.178 176.300 0.039 0.000 1.525 58 R CA -1.317 54.749 56.100 -0.056 0.000 1.460 58 R CB 0.820 30.923 30.300 -0.329 0.000 1.134 58 R HN 0.443 nan 8.270 nan 0.000 0.592 59 P HA 0.033 nan 4.420 nan 0.000 0.341 59 P C -0.274 177.045 177.300 0.032 0.000 1.407 59 P CA -0.345 62.786 63.100 0.051 0.000 0.837 59 P CB 0.359 32.082 31.700 0.038 0.000 2.024 60 A N 0.273 123.108 122.820 0.025 0.000 2.618 60 A HA 0.048 4.368 4.320 -0.000 0.000 0.293 60 A C 0.830 178.413 177.584 -0.002 0.000 1.413 60 A CA 0.068 52.115 52.037 0.017 0.000 1.074 60 A CB -1.396 17.613 19.000 0.015 0.000 1.087 60 A HN 0.463 nan 8.150 nan 0.000 0.553 61 K N -0.006 120.386 120.400 -0.013 0.000 3.363 61 K HA -0.203 4.117 4.320 -0.000 0.000 0.313 61 K C 0.319 176.892 176.600 -0.046 0.000 1.259 61 K CA 1.471 57.738 56.287 -0.034 0.000 0.942 61 K CB -2.456 30.030 32.500 -0.025 0.000 1.229 61 K HN 0.914 nan 8.250 nan 0.000 0.440 62 S N 0.277 115.953 115.700 -0.039 0.000 2.681 62 S HA 0.813 5.283 4.470 -0.000 0.000 0.299 62 S C 0.384 174.949 174.600 -0.059 0.000 1.113 62 S CA -1.079 57.096 58.200 -0.041 0.000 1.013 62 S CB 2.137 65.324 63.200 -0.021 0.000 1.076 62 S HN 0.233 nan 8.310 nan 0.000 0.534 63 I N 0.543 121.079 120.570 -0.057 0.000 2.689 63 I HA 0.531 4.701 4.170 -0.000 0.000 0.299 63 I C 0.717 176.816 176.117 -0.031 0.000 1.059 63 I CA -0.941 60.319 61.300 -0.067 0.000 1.055 63 I CB 2.204 40.150 38.000 -0.089 0.000 1.243 63 I HN 0.565 nan 8.210 nan 0.000 0.425 64 R N 3.013 123.506 120.500 -0.012 0.000 2.015 64 R HA 0.320 4.660 4.340 -0.000 0.000 0.212 64 R C -0.107 176.203 176.300 0.017 0.000 1.304 64 R CA 0.919 57.028 56.100 0.015 0.000 1.040 64 R CB -0.044 30.284 30.300 0.047 0.000 0.915 64 R HN 0.439 nan 8.270 nan 0.000 0.465 65 V N 1.668 121.603 119.914 0.035 0.000 5.534 65 V HA -0.185 3.935 4.120 -0.000 0.000 0.325 65 V C -1.064 175.063 176.094 0.055 0.000 0.622 65 V CA 1.087 63.413 62.300 0.043 0.000 1.198 65 V CB -2.345 29.487 31.823 0.014 0.000 1.407 65 V HN 0.528 nan 8.190 nan 0.000 0.477 66 T N 5.481 120.091 114.554 0.094 0.000 2.747 66 T HA 0.615 4.965 4.350 -0.000 0.000 0.301 66 T C 0.292 175.090 174.700 0.162 0.000 0.952 66 T CA -0.249 61.904 62.100 0.089 0.000 0.983 66 T CB 0.732 69.670 68.868 0.116 0.000 0.930 66 T HN 0.475 nan 8.240 nan 0.000 0.494 67 I N 3.719 124.337 120.570 0.079 0.000 2.395 67 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 67 I C 0.688 176.845 176.117 0.067 0.000 1.023 67 I CA -0.563 60.810 61.300 0.122 0.000 1.350 67 I CB 0.610 38.643 38.000 0.055 0.000 1.409 67 I HN 0.577 nan 8.210 nan 0.000 0.507 68 H N 4.502 123.580 119.070 0.013 0.000 2.572 68 H HA 0.191 4.747 4.556 -0.000 0.000 0.248 68 H C 0.026 175.355 175.328 0.002 0.000 1.397 68 H CA -0.324 55.729 56.048 0.008 0.000 1.319 68 H CB 1.007 30.775 29.762 0.010 0.000 1.452 68 H HN 0.534 nan 8.280 nan 0.000 0.535 69 T N -0.213 114.383 114.554 0.070 0.000 2.929 69 T HA 0.423 4.773 4.350 -0.000 0.000 0.284 69 T C 1.216 175.930 174.700 0.024 0.000 1.014 69 T CA -0.209 61.915 62.100 0.040 0.000 1.051 69 T CB 1.609 70.489 68.868 0.021 0.000 1.028 69 T HN 0.507 nan 8.240 nan 0.000 0.485 70 A N 3.527 126.356 122.820 0.016 0.000 2.072 70 A HA 0.251 4.571 4.320 -0.000 0.000 0.216 70 A C 1.336 178.921 177.584 0.002 0.000 1.156 70 A CA 0.400 52.442 52.037 0.008 0.000 0.701 70 A CB 0.036 19.038 19.000 0.004 0.000 0.816 70 A HN 0.697 nan 8.150 nan 0.000 0.458 71 R N 0.044 120.545 120.500 0.001 0.000 2.477 71 R HA 0.207 4.547 4.340 -0.000 0.000 0.285 71 R C -2.346 173.952 176.300 -0.003 0.000 1.415 71 R CA -1.570 54.529 56.100 -0.002 0.000 1.446 71 R CB 0.903 31.201 30.300 -0.003 0.000 1.110 71 R HN 0.322 nan 8.270 nan 0.000 0.590 72 P HA -0.124 nan 4.420 nan 0.000 0.219 72 P C 1.397 178.692 177.300 -0.008 0.000 1.150 72 P CA 1.057 64.152 63.100 -0.009 0.000 0.814 72 P CB 0.362 32.053 31.700 -0.015 0.000 0.787 73 G N 1.427 110.223 108.800 -0.008 0.000 2.649 73 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.220 73 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.220 73 G C 1.548 176.445 174.900 -0.006 0.000 1.189 73 G CA 1.404 46.500 45.100 -0.007 0.000 0.777 73 G HN 0.343 nan 8.290 nan 0.000 0.602 74 I N 0.778 121.345 120.570 -0.005 0.000 2.226 74 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 74 I C 2.715 178.830 176.117 -0.004 0.000 1.100 74 I CA 1.232 62.529 61.300 -0.004 0.000 1.374 74 I CB -0.445 37.553 38.000 -0.004 0.000 1.057 74 I HN 0.060 nan 8.210 nan 0.000 0.413 75 V N 1.384 121.296 119.914 -0.003 0.000 2.469 75 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 75 V C 2.510 178.601 176.094 -0.005 0.000 1.064 75 V CA 1.755 64.053 62.300 -0.002 0.000 1.066 75 V CB -0.974 30.848 31.823 -0.002 0.000 0.667 75 V HN 0.423 nan 8.190 nan 0.000 0.461 76 I N -0.417 120.149 120.570 -0.007 0.000 2.270 76 I HA 0.265 4.435 4.170 -0.000 0.000 0.239 76 I C 1.495 177.608 176.117 -0.007 0.000 1.080 76 I CA 1.683 62.978 61.300 -0.009 0.000 1.383 76 I CB -1.637 36.357 38.000 -0.010 0.000 1.097 76 I HN 0.501 nan 8.210 nan 0.000 0.420 77 G N 1.664 110.460 108.800 -0.006 0.000 2.725 77 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 77 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 77 G C -0.196 174.700 174.900 -0.006 0.000 1.357 77 G CA -0.131 44.965 45.100 -0.006 0.000 0.866 77 G HN 0.520 nan 8.290 nan 0.000 0.548 78 K N 0.398 120.794 120.400 -0.006 0.000 2.307 78 K HA 0.503 4.823 4.320 -0.000 0.000 0.285 78 K C 0.399 176.995 176.600 -0.007 0.000 1.073 78 K CA 0.507 56.790 56.287 -0.006 0.000 0.996 78 K CB 0.034 32.531 32.500 -0.006 0.000 0.994 78 K HN 0.798 nan 8.250 nan 0.000 0.452 79 K N 2.632 123.028 120.400 -0.007 0.000 3.393 79 K HA -0.238 4.082 4.320 -0.000 0.000 0.272 79 K C 0.627 177.222 176.600 -0.008 0.000 1.004 79 K CA 0.422 56.704 56.287 -0.008 0.000 0.764 79 K CB -2.096 30.400 32.500 -0.007 0.000 1.373 79 K HN 1.171 nan 8.250 nan 0.000 0.458 80 G N 0.470 109.265 108.800 -0.009 0.000 2.168 80 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.257 80 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.257 80 G C 0.739 175.633 174.900 -0.010 0.000 0.997 80 G CA 1.239 46.334 45.100 -0.010 0.000 0.708 80 G HN 0.677 nan 8.290 nan 0.000 0.520 81 E N 0.931 121.126 120.200 -0.009 0.000 2.012 81 E HA -0.132 4.218 4.350 -0.000 0.000 0.197 81 E C 1.856 178.451 176.600 -0.008 0.000 1.007 81 E CA 1.971 58.366 56.400 -0.009 0.000 0.816 81 E CB -0.568 29.128 29.700 -0.007 0.000 0.762 81 E HN 0.370 nan 8.360 nan 0.000 0.451 82 D N -0.063 120.333 120.400 -0.007 0.000 2.126 82 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 82 D C 2.126 178.422 176.300 -0.007 0.000 1.001 82 D CA 2.163 56.160 54.000 -0.005 0.000 0.841 82 D CB -0.254 40.544 40.800 -0.004 0.000 0.949 82 D HN 0.169 nan 8.370 nan 0.000 0.446 83 V N 1.618 121.527 119.914 -0.008 0.000 2.231 83 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 83 V C 2.546 178.632 176.094 -0.013 0.000 1.054 83 V CA 1.749 64.043 62.300 -0.010 0.000 1.015 83 V CB -0.506 31.310 31.823 -0.011 0.000 0.638 83 V HN 0.149 nan 8.190 nan 0.000 0.444 84 E N 0.143 120.334 120.200 -0.014 0.000 2.147 84 E HA -0.276 4.074 4.350 -0.000 0.000 0.199 84 E C 2.257 178.845 176.600 -0.020 0.000 1.005 84 E CA 1.848 58.237 56.400 -0.017 0.000 0.810 84 E CB -0.297 29.394 29.700 -0.015 0.000 0.736 84 E HN 0.629 nan 8.360 nan 0.000 0.460 85 K N 0.343 120.733 120.400 -0.017 0.000 2.009 85 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 85 K C 2.453 179.037 176.600 -0.026 0.000 1.049 85 K CA 1.383 57.659 56.287 -0.019 0.000 0.929 85 K CB -0.239 32.254 32.500 -0.011 0.000 0.714 85 K HN 0.082 nan 8.250 nan 0.000 0.440 86 L N 0.864 122.074 121.223 -0.020 0.000 1.970 86 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 86 L C 2.926 179.771 176.870 -0.042 0.000 1.071 86 L CA 1.568 56.394 54.840 -0.025 0.000 0.751 86 L CB -0.830 41.223 42.059 -0.010 0.000 0.889 86 L HN 0.295 nan 8.230 nan 0.000 0.432 87 R N 0.790 121.270 120.500 -0.034 0.000 2.159 87 R HA -0.270 4.070 4.340 -0.000 0.000 0.249 87 R C 2.403 178.671 176.300 -0.053 0.000 1.136 87 R CA 2.143 58.219 56.100 -0.040 0.000 0.951 87 R CB -0.364 29.917 30.300 -0.031 0.000 0.876 87 R HN 0.260 nan 8.270 nan 0.000 0.440 88 K N 0.435 120.804 120.400 -0.052 0.000 2.009 88 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 88 K C 2.117 178.666 176.600 -0.086 0.000 1.049 88 K CA 1.889 58.140 56.287 -0.060 0.000 0.929 88 K CB -0.465 32.005 32.500 -0.051 0.000 0.714 88 K HN 0.167 nan 8.250 nan 0.000 0.440 89 V N 1.314 121.165 119.914 -0.104 0.000 2.252 89 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 89 V C 2.658 178.640 176.094 -0.187 0.000 1.056 89 V CA 1.937 64.135 62.300 -0.169 0.000 1.022 89 V CB -0.694 31.006 31.823 -0.204 0.000 0.641 89 V HN 0.068 nan 8.190 nan 0.000 0.445 90 V N 0.629 120.458 119.914 -0.142 0.000 2.252 90 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 90 V C 2.807 178.833 176.094 -0.115 0.000 1.056 90 V CA 2.313 64.538 62.300 -0.125 0.000 1.022 90 V CB -1.481 30.293 31.823 -0.082 0.000 0.641 90 V HN 0.574 nan 8.190 nan 0.000 0.445 91 A N -0.616 122.148 122.820 -0.094 0.000 1.948 91 A HA -0.336 3.984 4.320 -0.000 0.000 0.220 91 A C 2.206 179.737 177.584 -0.089 0.000 1.177 91 A CA 2.255 54.242 52.037 -0.083 0.000 0.636 91 A CB -0.645 18.315 19.000 -0.067 0.000 0.815 91 A HN 0.635 nan 8.150 nan 0.000 0.449 92 D N -0.433 119.905 120.400 -0.103 0.000 2.137 92 D HA -0.040 4.600 4.640 -0.000 0.000 0.202 92 D C 1.891 178.121 176.300 -0.117 0.000 0.970 92 D CA 0.971 54.909 54.000 -0.103 0.000 0.837 92 D CB -0.050 40.683 40.800 -0.111 0.000 0.981 92 D HN 0.482 nan 8.370 nan 0.000 0.475 93 I N 0.871 121.347 120.570 -0.156 0.000 2.454 93 I HA -0.204 3.966 4.170 -0.000 0.000 0.254 93 I C 2.222 178.273 176.117 -0.110 0.000 1.156 93 I CA 0.920 62.125 61.300 -0.159 0.000 1.433 93 I CB 0.012 37.876 38.000 -0.228 0.000 1.082 93 I HN -0.020 nan 8.210 nan 0.000 0.432 94 A N -0.227 122.529 122.820 -0.107 0.000 2.252 94 A HA 0.384 4.704 4.320 -0.000 0.000 0.213 94 A C 1.757 179.287 177.584 -0.090 0.000 1.188 94 A CA 0.611 52.587 52.037 -0.102 0.000 0.863 94 A CB -0.098 18.831 19.000 -0.118 0.000 0.893 94 A HN 0.461 nan 8.150 nan 0.000 0.495 95 G N -0.633 108.118 108.800 -0.081 0.000 2.198 95 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.260 95 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.260 95 G C 0.211 175.072 174.900 -0.064 0.000 1.025 95 G CA 0.932 45.992 45.100 -0.067 0.000 0.769 95 G HN 1.832 nan 8.290 nan 0.000 0.507 96 V N -4.790 115.082 119.914 -0.071 0.000 3.216 96 V HA 0.857 4.977 4.120 -0.000 0.000 0.302 96 V C -2.490 173.567 176.094 -0.061 0.000 1.286 96 V CA -2.139 60.122 62.300 -0.064 0.000 1.048 96 V CB 2.047 33.825 31.823 -0.074 0.000 1.081 96 V HN 0.101 nan 8.190 nan 0.000 0.442 97 P HA 0.280 nan 4.420 nan 0.000 0.263 97 P C -0.204 177.066 177.300 -0.049 0.000 1.276 97 P CA 0.784 63.857 63.100 -0.044 0.000 0.986 97 P CB 0.413 32.093 31.700 -0.034 0.000 1.105 98 A N 4.143 126.931 122.820 -0.053 0.000 2.312 98 A HA 0.572 4.892 4.320 -0.000 0.000 0.328 98 A C 0.092 177.652 177.584 -0.041 0.000 1.158 98 A CA -0.316 51.689 52.037 -0.054 0.000 0.821 98 A CB 0.848 19.808 19.000 -0.067 0.000 1.170 98 A HN 0.383 nan 8.150 nan 0.000 0.490 99 Q N -0.333 119.447 119.800 -0.032 0.000 2.852 99 Q HA 0.813 5.153 4.340 -0.000 0.000 0.262 99 Q C -0.917 175.072 176.000 -0.017 0.000 1.051 99 Q CA -0.462 55.328 55.803 -0.022 0.000 0.894 99 Q CB 2.064 30.793 28.738 -0.015 0.000 1.381 99 Q HN 0.823 nan 8.270 nan 0.000 0.501 100 I N 0.833 121.396 120.570 -0.012 0.000 2.710 100 I HA 0.362 4.532 4.170 -0.000 0.000 0.283 100 I C -2.047 174.064 176.117 -0.009 0.000 1.355 100 I CA -0.471 60.825 61.300 -0.007 0.000 1.094 100 I CB 1.031 39.026 38.000 -0.009 0.000 1.365 100 I HN 0.507 nan 8.210 nan 0.000 0.435 101 N N 7.282 125.977 118.700 -0.009 0.000 2.417 101 N HA 0.615 5.354 4.740 -0.000 0.000 0.300 101 N C -0.918 174.568 175.510 -0.040 0.000 1.102 101 N CA -0.473 52.563 53.050 -0.023 0.000 0.886 101 N CB 2.245 40.718 38.487 -0.023 0.000 1.203 101 N HN 0.411 nan 8.380 nan 0.000 0.496 102 I N 0.932 121.471 120.570 -0.051 0.000 2.428 102 I HA 0.551 4.721 4.170 -0.000 0.000 0.296 102 I C 0.144 176.189 176.117 -0.120 0.000 0.985 102 I CA -0.657 60.601 61.300 -0.069 0.000 1.260 102 I CB 1.235 39.209 38.000 -0.043 0.000 1.389 102 I HN 0.604 nan 8.210 nan 0.000 0.484 103 A N 5.105 127.817 122.820 -0.180 0.000 2.356 103 A HA 0.597 4.917 4.320 -0.000 0.000 0.310 103 A C -0.131 177.373 177.584 -0.133 0.000 1.075 103 A CA -0.585 51.300 52.037 -0.253 0.000 0.746 103 A CB 0.839 19.431 19.000 -0.681 0.000 1.221 103 A HN 0.721 nan 8.150 nan 0.000 0.443 104 E N 0.276 120.428 120.200 -0.080 0.000 3.570 104 E HA 0.459 4.809 4.350 -0.000 0.000 0.298 104 E C -0.458 176.140 176.600 -0.003 0.000 1.489 104 E CA 0.236 56.617 56.400 -0.032 0.000 1.457 104 E CB 0.641 30.328 29.700 -0.023 0.000 1.247 104 E HN 0.925 nan 8.360 nan 0.000 0.778 105 V N -0.088 119.831 119.914 0.009 0.000 2.711 105 V HA 0.415 4.535 4.120 -0.000 0.000 0.304 105 V C -0.673 175.430 176.094 0.015 0.000 1.097 105 V CA -1.203 61.112 62.300 0.026 0.000 0.906 105 V CB 1.632 33.471 31.823 0.027 0.000 1.015 105 V HN 0.679 nan 8.190 nan 0.000 0.427 106 R N 2.790 123.301 120.500 0.018 0.000 3.247 106 R HA 0.327 4.667 4.340 -0.000 0.000 0.212 106 R C -0.300 176.002 176.300 0.004 0.000 1.604 106 R CA -0.122 55.983 56.100 0.009 0.000 1.279 106 R CB -0.938 29.367 30.300 0.008 0.000 1.277 106 R HN 0.952 nan 8.270 nan 0.000 0.669 107 K N 1.026 121.428 120.400 0.002 0.000 6.865 107 K HA -0.110 4.210 4.320 -0.000 0.000 0.761 107 K C -2.078 174.521 176.600 -0.001 0.000 2.274 107 K CA 0.390 56.677 56.287 -0.000 0.000 1.700 107 K CB -0.495 32.003 32.500 -0.002 0.000 1.937 107 K HN 0.289 nan 8.250 nan 0.000 0.307 108 P HA -0.186 nan 4.420 nan 0.000 0.217 108 P C 0.493 177.787 177.300 -0.010 0.000 1.151 108 P CA 1.418 64.515 63.100 -0.005 0.000 0.828 108 P CB 0.209 31.906 31.700 -0.005 0.000 0.788 109 E N -0.463 119.733 120.200 -0.007 0.000 2.455 109 E HA -0.068 4.282 4.350 -0.000 0.000 0.202 109 E C 1.755 178.350 176.600 -0.009 0.000 1.045 109 E CA 0.625 57.021 56.400 -0.007 0.000 0.872 109 E CB -0.567 29.132 29.700 -0.003 0.000 0.792 109 E HN 0.322 nan 8.360 nan 0.000 0.542 110 L N -0.217 121.000 121.223 -0.010 0.000 2.731 110 L HA 0.179 4.519 4.340 -0.000 0.000 0.240 110 L C 0.266 177.126 176.870 -0.018 0.000 1.120 110 L CA -0.226 54.607 54.840 -0.012 0.000 0.913 110 L CB 0.518 42.570 42.059 -0.012 0.000 1.213 110 L HN 0.025 nan 8.230 nan 0.000 0.515 111 D N -0.150 120.238 120.400 -0.021 0.000 2.225 111 D HA 0.368 5.008 4.640 -0.000 0.000 0.248 111 D C 1.006 177.275 176.300 -0.051 0.000 1.096 111 D CA 0.353 54.335 54.000 -0.030 0.000 0.863 111 D CB 1.874 42.661 40.800 -0.021 0.000 1.156 111 D HN 0.127 nan 8.370 nan 0.000 0.450 112 A N 4.316 127.094 122.820 -0.070 0.000 1.830 112 A HA -0.202 4.118 4.320 -0.000 0.000 0.214 112 A C 1.918 179.419 177.584 -0.138 0.000 1.218 112 A CA 1.870 53.835 52.037 -0.121 0.000 0.628 112 A CB -0.828 18.079 19.000 -0.154 0.000 0.860 112 A HN 0.688 nan 8.150 nan 0.000 0.454 113 K N -0.171 120.146 120.400 -0.139 0.000 2.117 113 K HA -0.222 4.098 4.320 -0.000 0.000 0.215 113 K C 1.780 178.324 176.600 -0.094 0.000 1.053 113 K CA 2.270 58.482 56.287 -0.125 0.000 0.935 113 K CB -0.902 31.544 32.500 -0.089 0.000 0.719 113 K HN 0.520 nan 8.250 nan 0.000 0.460 114 L N -0.592 120.590 121.223 -0.068 0.000 1.943 114 L HA -0.224 4.116 4.340 -0.000 0.000 0.215 114 L C 2.317 179.155 176.870 -0.054 0.000 1.074 114 L CA 1.747 56.557 54.840 -0.050 0.000 0.759 114 L CB -0.851 41.188 42.059 -0.032 0.000 0.888 114 L HN 0.036 nan 8.230 nan 0.000 0.433 115 V N 0.220 120.100 119.914 -0.056 0.000 2.370 115 V HA -0.366 3.754 4.120 -0.000 0.000 0.252 115 V C 2.613 178.669 176.094 -0.064 0.000 1.068 115 V CA 1.973 64.242 62.300 -0.051 0.000 1.061 115 V CB -1.102 30.691 31.823 -0.050 0.000 0.656 115 V HN 0.539 nan 8.190 nan 0.000 0.455 116 A N -0.226 122.535 122.820 -0.097 0.000 1.826 116 A HA -0.187 4.133 4.320 -0.000 0.000 0.214 116 A C 2.041 179.575 177.584 -0.083 0.000 1.212 116 A CA 1.580 53.549 52.037 -0.112 0.000 0.605 116 A CB -0.898 17.994 19.000 -0.180 0.000 0.861 116 A HN 0.455 nan 8.150 nan 0.000 0.447 117 D N 0.117 120.466 120.400 -0.085 0.000 2.191 117 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 117 D C 2.468 178.736 176.300 -0.053 0.000 1.003 117 D CA 2.031 55.989 54.000 -0.070 0.000 0.867 117 D CB -0.213 40.549 40.800 -0.063 0.000 0.926 117 D HN 0.567 nan 8.370 nan 0.000 0.450 118 S N 0.203 115.877 115.700 -0.045 0.000 2.329 118 S HA -0.125 4.345 4.470 -0.000 0.000 0.215 118 S C 2.266 176.853 174.600 -0.022 0.000 1.031 118 S CA 0.653 58.834 58.200 -0.031 0.000 0.985 118 S CB -0.845 62.339 63.200 -0.026 0.000 0.917 118 S HN 0.365 nan 8.310 nan 0.000 0.441 119 I N 2.880 123.438 120.570 -0.020 0.000 2.300 119 I HA -0.269 3.901 4.170 -0.000 0.000 0.252 119 I C 2.673 178.794 176.117 0.006 0.000 1.119 119 I CA 1.979 63.278 61.300 -0.003 0.000 1.384 119 I CB -0.519 37.481 38.000 0.001 0.000 1.062 119 I HN 0.715 nan 8.210 nan 0.000 0.426 120 T N -3.086 111.462 114.554 -0.010 0.000 2.812 120 T HA -0.090 4.260 4.350 -0.000 0.000 0.264 120 T C 1.994 176.688 174.700 -0.009 0.000 1.042 120 T CA 1.295 63.391 62.100 -0.006 0.000 1.140 120 T CB -0.519 68.330 68.868 -0.032 0.000 0.870 120 T HN 0.305 nan 8.240 nan 0.000 0.445 121 S N 1.935 117.621 115.700 -0.023 0.000 2.365 121 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 121 S C 2.269 176.863 174.600 -0.010 0.000 1.039 121 S CA 1.666 59.851 58.200 -0.024 0.000 1.033 121 S CB -0.580 62.603 63.200 -0.028 0.000 0.887 121 S HN 0.645 nan 8.310 nan 0.000 0.447 122 Q N 0.587 120.385 119.800 -0.002 0.000 2.112 122 Q HA -0.156 4.184 4.340 -0.000 0.000 0.206 122 Q C 2.208 178.218 176.000 0.017 0.000 0.987 122 Q CA 1.425 57.232 55.803 0.006 0.000 0.858 122 Q CB -0.579 28.164 28.738 0.009 0.000 0.905 122 Q HN 0.511 nan 8.270 nan 0.000 0.420 123 L N 0.609 121.851 121.223 0.031 0.000 1.990 123 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 123 L C 2.199 179.080 176.870 0.020 0.000 1.072 123 L CA 1.522 56.391 54.840 0.048 0.000 0.755 123 L CB -0.626 41.472 42.059 0.065 0.000 0.889 123 L HN 0.249 nan 8.230 nan 0.000 0.432 124 E N -0.271 119.931 120.200 0.004 0.000 2.267 124 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 124 E C 2.070 178.659 176.600 -0.018 0.000 0.998 124 E CA 0.581 56.972 56.400 -0.014 0.000 0.830 124 E CB -0.133 29.557 29.700 -0.017 0.000 0.751 124 E HN 0.297 nan 8.360 nan 0.000 0.491 125 R N 0.680 121.175 120.500 -0.008 0.000 2.319 125 R HA -0.002 4.338 4.340 -0.000 0.000 0.204 125 R C -0.249 176.049 176.300 -0.005 0.000 0.954 125 R CA 0.087 56.182 56.100 -0.008 0.000 1.066 125 R CB 0.081 30.378 30.300 -0.005 0.000 0.991 125 R HN -0.033 nan 8.270 nan 0.000 0.486 126 R N -0.606 119.892 120.500 -0.003 0.000 3.532 126 R HA -0.118 4.222 4.340 -0.000 0.000 0.284 126 R C -0.237 176.076 176.300 0.022 0.000 1.140 126 R CA 0.995 57.098 56.100 0.005 0.000 0.768 126 R CB -2.977 27.319 30.300 -0.006 0.000 1.252 126 R HN 0.269 nan 8.270 nan 0.000 0.454 127 V N -2.152 117.780 119.914 0.029 0.000 2.617 127 V HA 0.600 4.720 4.120 -0.000 0.000 0.298 127 V C 1.125 177.250 176.094 0.050 0.000 1.048 127 V CA -1.182 61.134 62.300 0.027 0.000 0.964 127 V CB 1.499 33.331 31.823 0.014 0.000 1.004 127 V HN 0.127 nan 8.190 nan 0.000 0.466 128 M N 5.626 125.242 119.600 0.026 0.000 2.501 128 M HA 0.131 4.611 4.480 -0.000 0.000 0.363 128 M C 0.677 176.967 176.300 -0.016 0.000 1.708 128 M CA 0.412 55.724 55.300 0.021 0.000 1.078 128 M CB -1.053 31.516 32.600 -0.051 0.000 2.107 128 M HN 0.847 nan 8.290 nan 0.000 0.466 129 F N 2.440 122.401 119.950 0.019 0.000 2.115 129 F HA -0.292 4.235 4.527 -0.000 0.000 0.300 129 F C 2.117 177.928 175.800 0.019 0.000 1.092 129 F CA 1.767 59.782 58.000 0.025 0.000 1.245 129 F CB -0.482 38.542 39.000 0.040 0.000 0.995 129 F HN 0.499 nan 8.300 nan 0.000 0.481 130 R N 0.579 120.121 120.500 -1.596 0.000 2.083 130 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 130 R C 2.318 178.317 176.300 -0.500 0.000 1.137 130 R CA 1.731 57.089 56.100 -1.237 0.000 0.951 130 R CB -0.689 28.988 30.300 -1.038 0.000 0.851 130 R HN 0.280 nan 8.270 nan 0.000 0.434 131 R N -0.078 120.222 120.500 -0.334 0.000 2.094 131 R HA -0.079 4.261 4.340 -0.000 0.000 0.239 131 R C 2.177 178.410 176.300 -0.111 0.000 1.137 131 R CA 2.048 58.042 56.100 -0.177 0.000 0.943 131 R CB -0.861 29.371 30.300 -0.113 0.000 0.850 131 R HN 0.398 nan 8.270 nan 0.000 0.433 132 A N 0.392 123.163 122.820 -0.082 0.000 1.892 132 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 132 A C 2.152 179.735 177.584 -0.002 0.000 1.188 132 A CA 2.030 54.052 52.037 -0.024 0.000 0.631 132 A CB -0.578 18.427 19.000 0.008 0.000 0.822 132 A HN 0.291 nan 8.150 nan 0.000 0.447 133 M N -0.992 118.602 119.600 -0.010 0.000 2.399 133 M HA -0.262 4.218 4.480 -0.000 0.000 0.263 133 M C 2.377 178.760 176.300 0.139 0.000 1.067 133 M CA 2.527 57.870 55.300 0.073 0.000 1.084 133 M CB -0.703 31.934 32.600 0.063 0.000 1.252 133 M HN 0.481 nan 8.290 nan 0.000 0.454 134 K N -0.019 120.427 120.400 0.077 0.000 2.074 134 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 134 K C 2.094 178.769 176.600 0.124 0.000 1.048 134 K CA 1.739 58.139 56.287 0.188 0.000 0.926 134 K CB -0.064 32.396 32.500 -0.067 0.000 0.713 134 K HN 0.045 nan 8.250 nan 0.000 0.444 135 R N 0.194 120.718 120.500 0.041 0.000 2.080 135 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 135 R C 2.120 178.442 176.300 0.037 0.000 1.137 135 R CA 1.917 58.033 56.100 0.027 0.000 0.943 135 R CB -0.608 29.693 30.300 0.002 0.000 0.846 135 R HN 0.337 nan 8.270 nan 0.000 0.431 136 A N -0.443 122.400 122.820 0.037 0.000 1.902 136 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 136 A C 2.312 179.916 177.584 0.033 0.000 1.181 136 A CA 1.757 53.811 52.037 0.027 0.000 0.623 136 A CB -0.695 18.318 19.000 0.021 0.000 0.818 136 A HN 0.207 nan 8.150 nan 0.000 0.443 137 V N -0.508 119.442 119.914 0.060 0.000 2.237 137 V HA -0.325 3.795 4.120 -0.000 0.000 0.245 137 V C 2.677 178.789 176.094 0.031 0.000 1.046 137 V CA 2.412 64.733 62.300 0.036 0.000 1.007 137 V CB -0.925 30.921 31.823 0.039 0.000 0.638 137 V HN 0.604 nan 8.190 nan 0.000 0.445 138 Q N 0.503 120.340 119.800 0.061 0.000 2.082 138 Q HA -0.265 4.075 4.340 -0.000 0.000 0.211 138 Q C 1.956 177.972 176.000 0.026 0.000 1.002 138 Q CA 2.778 58.609 55.803 0.047 0.000 0.868 138 Q CB -0.603 28.166 28.738 0.052 0.000 0.931 138 Q HN 0.798 nan 8.270 nan 0.000 0.414 139 N N -0.939 117.774 118.700 0.022 0.000 2.039 139 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 139 N C 1.718 177.233 175.510 0.009 0.000 1.044 139 N CA 0.860 53.918 53.050 0.013 0.000 0.847 139 N CB -0.333 38.160 38.487 0.009 0.000 1.030 139 N HN 0.310 nan 8.380 nan 0.000 0.422 140 A N 1.331 124.156 122.820 0.007 0.000 1.892 140 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 140 A C 2.190 179.778 177.584 0.007 0.000 1.188 140 A CA 1.740 53.780 52.037 0.005 0.000 0.631 140 A CB -0.624 18.378 19.000 0.004 0.000 0.822 140 A HN 0.219 nan 8.150 nan 0.000 0.447 141 M N -0.995 118.610 119.600 0.007 0.000 2.296 141 M HA -0.040 4.440 4.480 -0.000 0.000 0.265 141 M C 2.027 178.334 176.300 0.011 0.000 1.064 141 M CA 1.547 56.852 55.300 0.009 0.000 1.109 141 M CB -0.377 32.224 32.600 0.002 0.000 1.396 141 M HN 0.505 nan 8.290 nan 0.000 0.430 142 R N -0.822 119.684 120.500 0.011 0.000 2.066 142 R HA 0.005 4.345 4.340 -0.000 0.000 0.224 142 R C 1.408 177.712 176.300 0.007 0.000 1.122 142 R CA 0.773 56.879 56.100 0.010 0.000 0.974 142 R CB -0.127 30.180 30.300 0.011 0.000 0.871 142 R HN 0.251 nan 8.270 nan 0.000 0.435 143 L N 0.636 121.862 121.223 0.005 0.000 2.633 143 L HA 0.078 4.418 4.340 -0.000 0.000 0.235 143 L C 1.173 178.043 176.870 -0.000 0.000 1.163 143 L CA 1.644 56.485 54.840 0.002 0.000 0.859 143 L CB -0.906 41.153 42.059 0.000 0.000 0.973 143 L HN 0.618 nan 8.230 nan 0.000 0.451 144 G N -2.204 106.597 108.800 0.002 0.000 2.233 144 G HA2 0.353 4.313 3.960 -0.000 0.000 0.162 144 G HA3 0.353 4.313 3.960 -0.000 0.000 0.162 144 G C -0.326 174.576 174.900 0.003 0.000 1.327 144 G CA -0.232 44.868 45.100 -0.001 0.000 1.187 144 G HN 0.695 nan 8.290 nan 0.000 0.479 145 A N -1.215 121.600 122.820 -0.009 0.000 4.207 145 A HA 0.130 4.450 4.320 -0.000 0.000 0.604 145 A C 0.664 178.271 177.584 0.039 0.000 0.810 145 A CA 1.927 53.962 52.037 -0.004 0.000 0.449 145 A CB -1.075 17.934 19.000 0.015 0.000 3.445 145 A HN 1.641 nan 8.150 nan 0.000 0.518 146 K N 0.084 120.548 120.400 0.107 0.000 2.438 146 K HA 0.420 4.740 4.320 -0.000 0.000 0.206 146 K C 0.579 177.341 176.600 0.270 0.000 1.081 146 K CA 0.713 57.127 56.287 0.213 0.000 1.053 146 K CB 1.344 34.042 32.500 0.331 0.000 0.908 146 K HN 1.721 nan 8.250 nan 0.000 0.556 147 G N 1.301 110.257 108.800 0.259 0.000 2.655 147 G HA2 0.513 4.473 3.960 -0.000 0.000 0.296 147 G HA3 0.513 4.473 3.960 -0.000 0.000 0.296 147 G C -2.049 172.932 174.900 0.135 0.000 1.485 147 G CA -0.487 44.715 45.100 0.170 0.000 0.869 147 G HN 0.048 nan 8.290 nan 0.000 0.540 148 I N 0.127 120.724 120.570 0.046 0.000 2.841 148 I HA 0.786 4.956 4.170 -0.000 0.000 0.298 148 I C -1.775 174.331 176.117 -0.018 0.000 1.304 148 I CA -1.130 60.195 61.300 0.041 0.000 1.019 148 I CB 2.401 40.404 38.000 0.004 0.000 1.282 148 I HN 0.533 nan 8.210 nan 0.000 0.432 149 K N 6.765 127.206 120.400 0.067 0.000 2.687 149 K HA 0.492 4.812 4.320 -0.000 0.000 0.249 149 K C -2.166 174.533 176.600 0.164 0.000 0.994 149 K CA -0.481 55.819 56.287 0.022 0.000 0.913 149 K CB 1.776 34.265 32.500 -0.018 0.000 1.202 149 K HN 0.442 nan 8.250 nan 0.000 0.460 150 V N 2.941 122.874 119.914 0.032 0.000 2.644 150 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 150 V C -0.283 175.874 176.094 0.106 0.000 1.053 150 V CA -0.376 61.969 62.300 0.076 0.000 0.987 150 V CB 1.512 33.388 31.823 0.089 0.000 1.006 150 V HN 0.809 nan 8.190 nan 0.000 0.472 151 E N 2.641 122.926 120.200 0.142 0.000 2.317 151 E HA 0.467 4.817 4.350 -0.000 0.000 0.270 151 E C -1.836 174.873 176.600 0.181 0.000 0.899 151 E CA -0.412 56.113 56.400 0.208 0.000 0.814 151 E CB 1.993 31.906 29.700 0.354 0.000 1.296 151 E HN 0.475 nan 8.360 nan 0.000 0.404 152 V N 3.643 123.687 119.914 0.217 0.000 2.407 152 V HA 0.233 4.353 4.120 -0.000 0.000 0.278 152 V C 1.069 177.255 176.094 0.153 0.000 1.037 152 V CA -0.432 61.977 62.300 0.181 0.000 0.900 152 V CB 0.982 32.957 31.823 0.254 0.000 0.983 152 V HN 0.830 nan 8.190 nan 0.000 0.459 153 S N 4.902 120.668 115.700 0.110 0.000 2.459 153 S HA 0.286 4.756 4.470 -0.000 0.000 0.231 153 S C 0.758 175.383 174.600 0.042 0.000 1.353 153 S CA 0.291 58.546 58.200 0.092 0.000 0.988 153 S CB -0.177 63.070 63.200 0.078 0.000 0.860 153 S HN 1.130 nan 8.310 nan 0.000 0.494 154 G N -2.313 106.503 108.800 0.027 0.000 2.535 154 G HA2 0.501 4.461 3.960 -0.000 0.000 0.303 154 G HA3 0.501 4.461 3.960 -0.000 0.000 0.303 154 G C -0.276 174.604 174.900 -0.032 0.000 1.237 154 G CA -0.885 44.208 45.100 -0.012 0.000 0.986 154 G HN 0.643 nan 8.290 nan 0.000 0.494 155 R N -2.031 118.436 120.500 -0.055 0.000 3.774 155 R HA -0.130 4.210 4.340 -0.000 0.000 0.320 155 R C 0.212 176.469 176.300 -0.071 0.000 1.175 155 R CA 0.276 56.348 56.100 -0.047 0.000 0.849 155 R CB -2.421 27.887 30.300 0.013 0.000 1.365 155 R HN 0.526 nan 8.270 nan 0.000 0.502 156 L N -0.040 121.060 121.223 -0.205 0.000 2.453 156 L HA 0.220 4.560 4.340 -0.000 0.000 0.272 156 L C 1.861 178.585 176.870 -0.243 0.000 1.182 156 L CA 1.058 55.647 54.840 -0.419 0.000 0.858 156 L CB 0.467 41.918 42.059 -1.014 0.000 1.120 156 L HN 0.496 nan 8.230 nan 0.000 0.474 157 G N 1.841 110.584 108.800 -0.095 0.000 2.196 157 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.268 157 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.268 157 G C 0.956 175.916 174.900 0.101 0.000 0.975 157 G CA 0.506 45.641 45.100 0.058 0.000 0.648 157 G HN 1.598 nan 8.290 nan 0.000 0.538 158 G N -1.183 107.671 108.800 0.091 0.000 2.136 158 G HA2 0.219 4.179 3.960 -0.000 0.000 0.242 158 G HA3 0.219 4.179 3.960 -0.000 0.000 0.242 158 G C 0.776 175.572 174.900 -0.173 0.000 0.989 158 G CA 1.011 46.111 45.100 0.001 0.000 0.682 158 G HN 2.306 nan 8.290 nan 0.000 0.522 159 A N -0.196 122.562 122.820 -0.102 0.000 2.520 159 A HA 0.538 4.858 4.320 -0.000 0.000 0.235 159 A C 1.273 178.781 177.584 -0.127 0.000 1.065 159 A CA 1.142 53.119 52.037 -0.099 0.000 0.764 159 A CB 0.210 19.166 19.000 -0.073 0.000 1.002 159 A HN 0.522 nan 8.150 nan 0.000 0.502 160 E N 0.395 120.530 120.200 -0.109 0.000 2.160 160 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 160 E C -0.222 176.330 176.600 -0.079 0.000 0.991 160 E CA 0.879 57.217 56.400 -0.104 0.000 0.810 160 E CB -0.114 29.540 29.700 -0.077 0.000 0.742 160 E HN 0.674 nan 8.360 nan 0.000 0.466 161 I N 1.041 121.573 120.570 -0.064 0.000 2.355 161 I HA 0.238 4.408 4.170 -0.000 0.000 0.288 161 I C -0.110 175.976 176.117 -0.050 0.000 0.999 161 I CA -0.878 60.393 61.300 -0.049 0.000 1.163 161 I CB 1.577 39.556 38.000 -0.036 0.000 1.316 161 I HN -0.097 nan 8.210 nan 0.000 0.454 162 A N 7.074 129.868 122.820 -0.042 0.000 2.462 162 A HA 0.577 4.897 4.320 -0.000 0.000 0.243 162 A C 0.084 177.650 177.584 -0.030 0.000 1.076 162 A CA -0.044 51.970 52.037 -0.039 0.000 0.773 162 A CB 0.197 19.185 19.000 -0.020 0.000 1.010 162 A HN 0.890 nan 8.150 nan 0.000 0.493 163 R N 0.716 121.192 120.500 -0.040 0.000 2.548 163 R HA 0.573 4.913 4.340 -0.000 0.000 0.280 163 R C -1.159 175.141 176.300 -0.001 0.000 1.061 163 R CA -0.464 55.625 56.100 -0.018 0.000 0.915 163 R CB 0.785 31.070 30.300 -0.026 0.000 1.210 163 R HN 0.379 nan 8.270 nan 0.000 0.442 164 T N 2.067 116.655 114.554 0.056 0.000 2.832 164 T HA 0.157 4.507 4.350 -0.000 0.000 0.296 164 T C -0.254 174.561 174.700 0.191 0.000 0.968 164 T CA -0.195 61.981 62.100 0.126 0.000 1.107 164 T CB 1.109 70.084 68.868 0.178 0.000 0.916 164 T HN 0.516 nan 8.240 nan 0.000 0.517 165 E N 1.357 121.708 120.200 0.251 0.000 2.283 165 E HA 0.364 4.713 4.350 -0.000 0.000 0.267 165 E C -0.454 176.445 176.600 0.498 0.000 1.045 165 E CA -0.620 55.997 56.400 0.361 0.000 0.884 165 E CB 0.901 30.885 29.700 0.474 0.000 1.106 165 E HN 0.675 nan 8.360 nan 0.000 0.408 166 W N 2.501 123.924 121.300 0.205 0.000 2.953 166 W HA 0.221 4.881 4.660 -0.000 0.000 0.645 166 W C -0.482 176.215 176.519 0.298 0.000 2.257 166 W CA -0.061 57.406 57.345 0.204 0.000 0.975 166 W CB 0.111 29.660 29.460 0.148 0.000 3.159 166 W HN 0.415 nan 8.180 nan 0.000 0.653 167 Y N 2.022 122.406 120.300 0.140 0.000 2.561 167 Y HA -0.113 4.437 4.550 -0.000 0.000 0.022 167 Y C -0.431 175.359 175.900 -0.183 0.000 1.761 167 Y CA 0.564 58.669 58.100 0.008 0.000 1.381 167 Y CB -0.505 37.983 38.460 0.048 0.000 2.030 167 Y HN 0.359 nan 8.280 nan 0.000 0.262 168 R N 4.663 124.830 120.500 -0.555 0.000 2.907 168 R HA 0.416 4.756 4.340 -0.000 0.000 0.246 168 R C -1.813 174.252 176.300 -0.393 0.000 1.082 168 R CA -0.294 55.511 56.100 -0.491 0.000 1.003 168 R CB 1.406 31.465 30.300 -0.401 0.000 1.261 168 R HN 0.810 nan 8.270 nan 0.000 0.474 169 E N 1.038 121.041 120.200 -0.329 0.000 2.320 169 E HA 0.660 5.010 4.350 -0.000 0.000 0.264 169 E C -0.339 176.199 176.600 -0.104 0.000 0.923 169 E CA -0.392 55.892 56.400 -0.193 0.000 0.796 169 E CB 1.790 31.380 29.700 -0.183 0.000 1.262 169 E HN 0.950 nan 8.360 nan 0.000 0.428 170 G N 1.335 110.098 108.800 -0.061 0.000 2.860 170 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.553 170 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.553 170 G C -0.554 174.307 174.900 -0.065 0.000 1.439 170 G CA -0.236 44.846 45.100 -0.029 0.000 0.879 170 G HN 0.622 nan 8.290 nan 0.000 0.545 171 R N -1.183 119.261 120.500 -0.093 0.000 2.308 171 R HA 0.590 4.930 4.340 -0.000 0.000 0.305 171 R C -0.500 175.597 176.300 -0.339 0.000 1.053 171 R CA -0.676 55.296 56.100 -0.214 0.000 0.957 171 R CB 1.445 31.584 30.300 -0.268 0.000 1.022 171 R HN 0.680 nan 8.270 nan 0.000 0.461 172 V N 3.813 123.551 119.914 -0.293 0.000 2.384 172 V HA 0.212 4.332 4.120 -0.000 0.000 0.257 172 V C -2.069 173.877 176.094 -0.247 0.000 0.969 172 V CA -1.346 60.802 62.300 -0.253 0.000 0.910 172 V CB 1.031 32.778 31.823 -0.128 0.000 1.150 172 V HN 0.864 nan 8.190 nan 0.000 0.481 173 P HA 0.218 nan 4.420 nan 0.000 0.268 173 P C 0.556 177.818 177.300 -0.063 0.000 1.541 173 P CA -0.157 62.837 63.100 -0.176 0.000 1.093 173 P CB 1.207 32.778 31.700 -0.215 0.000 1.551 174 L N 1.698 122.891 121.223 -0.050 0.000 2.376 174 L HA -0.059 4.281 4.340 -0.000 0.000 0.219 174 L C 2.116 178.957 176.870 -0.047 0.000 1.133 174 L CA 1.410 56.221 54.840 -0.048 0.000 0.816 174 L CB -1.301 40.672 42.059 -0.142 0.000 0.933 174 L HN 0.361 nan 8.230 nan 0.000 0.449 175 H N -1.404 117.629 119.070 -0.062 0.000 2.529 175 H HA 0.067 4.623 4.556 0.000 0.000 0.277 175 H C 0.436 175.750 175.328 -0.022 0.000 0.999 175 H CA 0.487 56.510 56.048 -0.042 0.000 1.256 175 H CB 0.078 29.811 29.762 -0.048 0.000 1.402 175 H HN 0.117 nan 8.280 nan 0.000 0.566 176 T N 1.785 116.389 114.554 0.084 0.000 2.738 176 T HA 0.088 4.438 4.350 -0.000 0.000 0.294 176 T C 1.504 176.240 174.700 0.059 0.000 0.914 176 T CA -0.166 61.974 62.100 0.066 0.000 1.052 176 T CB 0.585 69.490 68.868 0.063 0.000 0.897 176 T HN 0.241 nan 8.240 nan 0.000 0.522 177 L N 2.368 123.615 121.223 0.040 0.000 2.083 177 L HA 0.014 4.354 4.340 -0.000 0.000 0.209 177 L C 2.290 179.184 176.870 0.040 0.000 1.083 177 L CA 1.113 55.968 54.840 0.026 0.000 0.752 177 L CB -0.214 41.852 42.059 0.012 0.000 0.899 177 L HN 0.472 nan 8.230 nan 0.000 0.433 178 R N 0.524 121.054 120.500 0.051 0.000 4.680 178 R HA 0.212 4.552 4.340 -0.000 0.000 0.222 178 R C 0.413 176.775 176.300 0.103 0.000 1.803 178 R CA 0.444 56.578 56.100 0.057 0.000 1.560 178 R CB 0.153 30.482 30.300 0.047 0.000 1.412 178 R HN 0.248 nan 8.270 nan 0.000 0.815 179 A N 1.212 124.113 122.820 0.135 0.000 2.141 179 A HA 0.056 4.376 4.320 -0.000 0.000 0.196 179 A C 0.007 177.703 177.584 0.186 0.000 1.502 179 A CA 0.451 52.658 52.037 0.283 0.000 1.075 179 A CB 0.207 19.416 19.000 0.348 0.000 1.217 179 A HN 0.724 nan 8.150 nan 0.000 0.477 180 D N -0.770 119.689 120.400 0.098 0.000 5.070 180 D HA -0.099 4.541 4.640 -0.000 0.000 0.239 180 D C -0.960 175.374 176.300 0.057 0.000 1.194 180 D CA 0.578 54.596 54.000 0.031 0.000 1.284 180 D CB -1.117 39.654 40.800 -0.048 0.000 0.729 180 D HN 0.280 nan 8.370 nan 0.000 0.365 181 I N 3.083 123.721 120.570 0.113 0.000 2.498 181 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 181 I C -0.151 176.048 176.117 0.137 0.000 1.032 181 I CA -0.754 60.650 61.300 0.173 0.000 1.073 181 I CB 1.910 40.077 38.000 0.278 0.000 1.251 181 I HN 0.306 nan 8.210 nan 0.000 0.426 182 D N 5.063 125.524 120.400 0.102 0.000 2.453 182 D HA 0.084 4.724 4.640 -0.000 0.000 0.223 182 D C -1.258 175.074 176.300 0.054 0.000 1.183 182 D CA 0.112 54.145 54.000 0.054 0.000 0.933 182 D CB 0.015 40.818 40.800 0.005 0.000 1.038 182 D HN 0.354 nan 8.370 nan 0.000 0.513 183 Y N 3.090 123.341 120.300 -0.082 0.000 2.360 183 Y HA 0.527 5.077 4.550 -0.000 0.000 0.337 183 Y C -0.788 174.978 175.900 -0.224 0.000 1.039 183 Y CA -0.693 57.260 58.100 -0.246 0.000 1.109 183 Y CB 0.939 39.249 38.460 -0.250 0.000 1.201 183 Y HN 0.330 nan 8.280 nan 0.000 0.458 184 N N 1.879 119.908 118.700 -1.118 0.000 2.859 184 N HA 0.436 5.176 4.740 -0.000 0.000 0.250 184 N C -1.592 173.397 175.510 -0.867 0.000 1.341 184 N CA -0.561 51.981 53.050 -0.847 0.000 0.881 184 N CB 1.774 40.033 38.487 -0.381 0.000 1.516 184 N HN 0.767 nan 8.380 nan 0.000 0.503 185 T N -1.457 112.759 114.554 -0.564 0.000 2.858 185 T HA 0.861 5.211 4.350 -0.000 0.000 0.285 185 T C -1.235 173.340 174.700 -0.208 0.000 1.052 185 T CA -0.533 61.338 62.100 -0.382 0.000 1.009 185 T CB 1.438 70.136 68.868 -0.284 0.000 1.241 185 T HN 0.592 nan 8.240 nan 0.000 0.542 186 S N -0.428 115.189 115.700 -0.139 0.000 2.546 186 S HA 0.316 4.786 4.470 -0.000 0.000 0.303 186 S C -1.329 173.237 174.600 -0.057 0.000 1.067 186 S CA -1.046 57.098 58.200 -0.093 0.000 0.944 186 S CB 0.295 63.434 63.200 -0.102 0.000 1.155 186 S HN 0.875 nan 8.310 nan 0.000 0.449 187 E N 1.736 121.916 120.200 -0.034 0.000 2.289 187 E HA 0.525 4.875 4.350 -0.000 0.000 0.278 187 E C -0.086 176.499 176.600 -0.025 0.000 1.032 187 E CA -0.477 55.935 56.400 0.021 0.000 0.854 187 E CB 1.212 30.982 29.700 0.116 0.000 1.046 187 E HN 0.802 nan 8.360 nan 0.000 0.409 188 A N 4.246 127.094 122.820 0.047 0.000 2.341 188 A HA 0.197 4.517 4.320 -0.000 0.000 0.326 188 A C -0.782 176.894 177.584 0.152 0.000 1.402 188 A CA -0.525 51.532 52.037 0.034 0.000 0.957 188 A CB -0.154 18.869 19.000 0.037 0.000 1.151 188 A HN 0.701 nan 8.150 nan 0.000 0.533 189 H N 2.636 121.708 119.070 0.002 0.000 3.157 189 H HA 0.143 4.699 4.556 -0.000 0.000 0.260 189 H C 0.399 175.719 175.328 -0.015 0.000 1.232 189 H CA -0.236 55.813 56.048 0.001 0.000 1.488 189 H CB 0.317 30.078 29.762 -0.002 0.000 1.548 189 H HN 0.621 nan 8.280 nan 0.000 0.487 190 T N 0.856 115.468 114.554 0.097 0.000 2.788 190 T HA -0.059 4.291 4.350 -0.000 0.000 0.280 190 T C 1.983 176.639 174.700 -0.074 0.000 0.984 190 T CA -0.145 61.949 62.100 -0.011 0.000 0.972 190 T CB 1.024 69.884 68.868 -0.014 0.000 1.039 190 T HN 0.731 nan 8.240 nan 0.000 0.530 191 T N -1.155 113.251 114.554 -0.247 0.000 2.977 191 T HA -0.170 4.180 4.350 -0.000 0.000 0.271 191 T C 0.451 175.062 174.700 -0.148 0.000 1.105 191 T CA 1.030 62.978 62.100 -0.255 0.000 1.116 191 T CB -0.561 68.074 68.868 -0.389 0.000 0.878 191 T HN 0.749 nan 8.240 nan 0.000 0.509 192 Y N -1.029 119.276 120.300 0.008 0.000 2.721 192 Y HA 0.677 5.227 4.550 -0.000 0.000 0.284 192 Y C 0.053 175.949 175.900 -0.007 0.000 0.976 192 Y CA -2.076 56.023 58.100 -0.002 0.000 1.142 192 Y CB 0.034 38.492 38.460 -0.002 0.000 1.168 192 Y HN 0.427 nan 8.280 nan 0.000 0.615 193 G N -0.277 108.641 108.800 0.196 0.000 2.379 193 G HA2 0.280 4.240 3.960 -0.000 0.000 0.609 193 G HA3 0.280 4.240 3.960 -0.000 0.000 0.609 193 G C -1.474 173.483 174.900 0.096 0.000 1.484 193 G CA -0.648 44.527 45.100 0.126 0.000 0.921 193 G HN 0.381 nan 8.290 nan 0.000 0.658 194 V N 1.718 121.665 119.914 0.056 0.000 3.003 194 V HA 0.620 4.740 4.120 -0.000 0.000 0.305 194 V C 0.921 177.072 176.094 0.096 0.000 1.078 194 V CA -0.164 62.191 62.300 0.091 0.000 1.083 194 V CB 1.455 33.316 31.823 0.064 0.000 1.039 194 V HN 0.654 nan 8.190 nan 0.000 0.481 195 I N 2.251 122.888 120.570 0.111 0.000 2.560 195 I HA 0.339 4.509 4.170 -0.000 0.000 0.278 195 I C 0.697 176.858 176.117 0.073 0.000 1.089 195 I CA -0.287 61.061 61.300 0.080 0.000 1.086 195 I CB 1.350 39.394 38.000 0.073 0.000 1.202 195 I HN 0.766 nan 8.210 nan 0.000 0.471 196 G N 4.482 113.324 108.800 0.069 0.000 2.614 196 G HA2 0.438 4.398 3.960 -0.000 0.000 0.239 196 G HA3 0.438 4.398 3.960 -0.000 0.000 0.239 196 G C -0.501 174.424 174.900 0.042 0.000 1.240 196 G CA 0.038 45.171 45.100 0.054 0.000 0.842 196 G HN 0.323 nan 8.290 nan 0.000 0.584 197 V N 1.246 121.158 119.914 -0.003 0.000 2.777 197 V HA 0.446 4.566 4.120 -0.000 0.000 0.306 197 V C -0.537 175.468 176.094 -0.147 0.000 1.112 197 V CA -0.876 61.403 62.300 -0.034 0.000 0.917 197 V CB 2.225 34.026 31.823 -0.037 0.000 1.018 197 V HN 0.833 nan 8.190 nan 0.000 0.426 198 K N 3.369 123.652 120.400 -0.195 0.000 2.426 198 K HA 0.776 5.096 4.320 -0.000 0.000 0.254 198 K C -1.038 175.187 176.600 -0.624 0.000 0.936 198 K CA -0.773 55.197 56.287 -0.528 0.000 0.801 198 K CB 2.677 34.844 32.500 -0.554 0.000 1.139 198 K HN 0.580 nan 8.250 nan 0.000 0.424 199 V N -0.980 118.494 119.914 -0.734 0.000 2.495 199 V HA 0.587 4.707 4.120 -0.000 0.000 0.298 199 V C -1.050 174.767 176.094 -0.461 0.000 1.031 199 V CA -0.716 61.327 62.300 -0.430 0.000 0.871 199 V CB 1.064 32.731 31.823 -0.260 0.000 0.988 199 V HN 0.737 nan 8.190 nan 0.000 0.432 200 W N 5.422 126.737 121.300 0.025 0.000 2.391 200 W HA 0.627 5.287 4.660 -0.000 0.000 0.312 200 W C -0.922 175.620 176.519 0.039 0.000 1.003 200 W CA -0.852 56.535 57.345 0.070 0.000 1.375 200 W CB 1.885 31.364 29.460 0.031 0.000 1.253 200 W HN 0.571 nan 8.180 nan 0.000 0.416 201 I N 4.213 124.908 120.570 0.209 0.000 2.354 201 I HA 0.203 4.373 4.170 -0.000 0.000 0.286 201 I C -0.556 175.673 176.117 0.187 0.000 1.007 201 I CA -0.815 60.575 61.300 0.151 0.000 1.167 201 I CB 0.981 39.016 38.000 0.057 0.000 1.320 201 I HN 0.107 nan 8.210 nan 0.000 0.458 202 F N 7.620 127.604 119.950 0.057 0.000 2.371 202 F HA 0.367 4.894 4.527 0.000 0.000 0.363 202 F C 0.783 176.596 175.800 0.023 0.000 1.122 202 F CA -0.266 57.759 58.000 0.042 0.000 1.129 202 F CB 0.726 39.745 39.000 0.031 0.000 1.173 202 F HN 0.369 nan 8.300 nan 0.000 0.489 203 K N 3.822 123.907 120.400 -0.525 0.000 2.078 203 K HA 0.407 4.727 4.320 -0.000 0.000 0.203 203 K C 0.642 176.847 176.600 -0.660 0.000 1.043 203 K CA 0.555 56.587 56.287 -0.426 0.000 0.960 203 K CB 0.104 32.458 32.500 -0.242 0.000 0.761 203 K HN 0.687 nan 8.250 nan 0.000 0.448 204 G N 0.146 108.398 108.800 -0.913 0.000 2.732 204 G HA2 0.137 4.097 3.960 -0.000 0.000 0.296 204 G HA3 0.137 4.097 3.960 -0.000 0.000 0.296 204 G C -0.512 174.096 174.900 -0.486 0.000 1.448 204 G CA -0.588 44.122 45.100 -0.649 0.000 0.911 204 G HN -0.128 nan 8.290 nan 0.000 0.528 205 E N 0.101 120.268 120.200 -0.055 0.000 1.905 205 E HA -0.134 4.216 4.350 -0.000 0.000 0.218 205 E C 1.560 178.197 176.600 0.062 0.000 0.928 205 E CA 0.448 56.958 56.400 0.183 0.000 0.928 205 E CB 0.013 29.837 29.700 0.207 0.000 0.815 205 E HN 0.369 nan 8.360 nan 0.000 0.590 206 I N 0.000 120.598 120.570 0.047 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.315 61.300 0.025 0.000 1.566 206 I CB 0.000 38.012 38.000 0.019 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494