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 2p6m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDMPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.353 55.300 0.089 0.000 0.988 1 M CB 0.000 32.666 32.600 0.110 0.000 1.302 2 E N 4.842 125.097 120.200 0.091 0.000 2.265 2 E HA 0.495 4.842 4.350 -0.005 0.000 0.272 2 E C -1.529 175.148 176.600 0.129 0.000 1.067 2 E CA 0.080 56.535 56.400 0.092 0.000 0.900 2 E CB 0.516 30.300 29.700 0.139 0.000 1.017 2 E HN 0.745 nan 8.360 nan 0.000 0.431 3 L N 5.115 126.374 121.223 0.059 0.000 2.410 3 L HA 0.423 4.760 4.340 -0.005 0.000 0.270 3 L C -1.202 175.666 176.870 -0.003 0.000 0.983 3 L CA -0.990 53.899 54.840 0.081 0.000 0.822 3 L CB 1.399 43.459 42.059 0.003 0.000 1.285 3 L HN 0.599 nan 8.230 nan 0.000 0.409 4 W N 4.383 125.640 121.300 -0.071 0.000 2.294 4 W HA 0.565 5.223 4.660 -0.003 0.000 0.314 4 W C -0.858 175.548 176.519 -0.189 0.000 1.044 4 W CA -0.292 56.982 57.345 -0.118 0.000 1.284 4 W CB 1.146 30.525 29.460 -0.136 0.000 1.231 4 W HN 0.148 nan 8.180 nan 0.000 0.419 5 L N 4.319 125.526 121.223 -0.027 0.000 2.275 5 L HA 0.540 4.877 4.340 -0.005 0.000 0.288 5 L C -0.091 176.713 176.870 -0.109 0.000 1.046 5 L CA -0.660 54.126 54.840 -0.091 0.000 0.805 5 L CB 1.017 43.024 42.059 -0.086 0.000 1.193 5 L HN 0.055 nan 8.230 nan 0.000 0.426 6 V N 3.643 123.435 119.914 -0.202 0.000 2.448 6 V HA 0.470 4.587 4.120 -0.005 0.000 0.295 6 V C 0.104 176.142 176.094 -0.094 0.000 1.025 6 V CA -0.832 61.363 62.300 -0.175 0.000 0.859 6 V CB 1.686 33.278 31.823 -0.385 0.000 0.988 6 V HN 0.676 nan 8.190 nan 0.000 0.431 7 R N 3.453 123.910 120.500 -0.072 0.000 2.265 7 R HA 0.335 4.672 4.340 -0.005 0.000 0.314 7 R C 0.219 176.448 176.300 -0.119 0.000 1.053 7 R CA -0.603 55.413 56.100 -0.140 0.000 0.931 7 R CB 0.484 30.697 30.300 -0.146 0.000 1.024 7 R HN 1.000 nan 8.270 nan 0.000 0.457 8 H N 1.867 120.935 119.070 -0.003 0.000 2.964 8 H HA 0.165 4.718 4.556 -0.006 0.000 0.368 8 H C 0.559 175.911 175.328 0.040 0.000 1.212 8 H CA 0.056 56.115 56.048 0.019 0.000 1.421 8 H CB 0.195 29.925 29.762 -0.053 0.000 1.385 8 H HN 0.731 nan 8.280 nan 0.000 0.614 9 G N 0.449 109.404 108.800 0.257 0.000 2.664 9 G HA2 0.178 4.135 3.960 -0.005 0.000 0.242 9 G HA3 0.178 4.135 3.960 -0.005 0.000 0.242 9 G C -0.509 174.551 174.900 0.267 0.000 1.225 9 G CA -0.333 44.878 45.100 0.184 0.000 0.849 9 G HN 0.986 nan 8.290 nan 0.000 0.581 10 E N -1.058 119.239 120.200 0.161 0.000 2.404 10 E HA 0.395 4.742 4.350 -0.005 0.000 0.261 10 E C 0.408 177.089 176.600 0.134 0.000 1.074 10 E CA -0.166 56.330 56.400 0.161 0.000 0.917 10 E CB 0.567 30.330 29.700 0.105 0.000 0.965 10 E HN 0.488 nan 8.360 nan 0.000 0.433 11 T N 0.121 114.760 114.554 0.142 0.000 2.905 11 T HA 0.232 4.579 4.350 -0.005 0.000 0.283 11 T C 0.691 175.455 174.700 0.106 0.000 1.031 11 T CA -0.957 61.185 62.100 0.070 0.000 1.002 11 T CB 0.901 69.779 68.868 0.017 0.000 1.200 11 T HN 0.375 nan 8.240 nan 0.000 0.560 12 L N -0.513 120.756 121.223 0.076 0.000 2.083 12 L HA 0.141 4.478 4.340 -0.005 0.000 0.209 12 L C 1.822 178.894 176.870 0.336 0.000 1.083 12 L CA 1.633 56.571 54.840 0.163 0.000 0.752 12 L CB -1.112 41.031 42.059 0.141 0.000 0.899 12 L HN 0.737 nan 8.230 nan 0.000 0.433 13 W N -0.727 120.607 121.300 0.057 0.000 2.825 13 W HA -0.043 4.614 4.660 -0.005 0.000 0.243 13 W C 2.395 178.949 176.519 0.057 0.000 1.293 13 W CA 0.697 58.076 57.345 0.057 0.000 1.403 13 W CB -1.295 28.206 29.460 0.068 0.000 1.134 13 W HN 0.372 nan 8.180 nan 0.000 0.666 14 N N 1.321 120.188 118.700 0.279 0.000 2.109 14 N HA -0.176 4.561 4.740 -0.005 0.000 0.188 14 N C 1.944 177.519 175.510 0.108 0.000 1.034 14 N CA 2.232 55.384 53.050 0.170 0.000 0.846 14 N CB -0.175 38.399 38.487 0.145 0.000 1.010 14 N HN 0.197 nan 8.380 nan 0.000 0.425 15 R N -0.093 120.473 120.500 0.110 0.000 2.189 15 R HA 0.115 4.452 4.340 -0.005 0.000 0.218 15 R C 1.564 177.905 176.300 0.067 0.000 1.074 15 R CA 1.047 57.191 56.100 0.074 0.000 0.991 15 R CB -0.336 30.006 30.300 0.070 0.000 0.883 15 R HN 0.328 nan 8.270 nan 0.000 0.457 16 E N 0.846 121.103 120.200 0.094 0.000 2.358 16 E HA 0.012 4.359 4.350 -0.005 0.000 0.195 16 E C 0.443 177.040 176.600 -0.005 0.000 1.010 16 E CA 0.449 56.876 56.400 0.045 0.000 0.856 16 E CB 0.167 29.902 29.700 0.059 0.000 0.795 16 E HN 0.617 nan 8.360 nan 0.000 0.504 17 G N 2.141 110.952 108.800 0.018 0.000 2.256 17 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.272 17 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.272 17 G C -0.252 174.621 174.900 -0.044 0.000 1.076 17 G CA 0.198 45.301 45.100 0.005 0.000 0.882 17 G HN 0.099 nan 8.290 nan 0.000 0.497 18 R N -0.809 119.612 120.500 -0.131 0.000 2.589 18 R HA 0.555 4.892 4.340 -0.005 0.000 0.293 18 R C 0.829 177.024 176.300 -0.176 0.000 0.963 18 R CA -1.031 54.865 56.100 -0.341 0.000 0.905 18 R CB 1.274 30.974 30.300 -1.000 0.000 1.144 18 R HN 0.229 nan 8.270 nan 0.000 0.459 19 L N 3.911 124.979 121.223 -0.259 0.000 2.534 19 L HA 0.013 4.350 4.340 -0.005 0.000 0.271 19 L C -0.302 176.613 176.870 0.075 0.000 1.178 19 L CA 0.057 54.691 54.840 -0.343 0.000 0.907 19 L CB 0.056 41.578 42.059 -0.894 0.000 1.164 19 L HN 0.312 nan 8.230 nan 0.000 0.482 20 L N 4.415 125.867 121.223 0.382 0.000 2.324 20 L HA 0.578 4.915 4.340 -0.005 0.000 0.274 20 L C 0.257 177.512 176.870 0.642 0.000 1.012 20 L CA 0.319 55.537 54.840 0.630 0.000 0.859 20 L CB 1.103 43.499 42.059 0.562 0.000 1.224 20 L HN 0.532 nan 8.230 nan 0.000 0.429 21 G N 2.913 112.099 108.800 0.643 0.000 2.560 21 G HA2 0.032 3.988 3.960 -0.005 0.000 0.212 21 G HA3 0.032 3.988 3.960 -0.005 0.000 0.212 21 G C -0.059 175.039 174.900 0.331 0.000 2.038 21 G CA 0.050 45.370 45.100 0.366 0.000 0.728 21 G HN 0.569 nan 8.290 nan 0.000 0.784 22 W N 2.273 123.540 121.300 -0.055 0.000 3.256 22 W HA 0.364 5.021 4.660 -0.005 0.000 0.269 22 W C 0.653 177.112 176.519 -0.100 0.000 1.310 22 W CA -0.574 56.656 57.345 -0.191 0.000 1.673 22 W CB -0.789 28.371 29.460 -0.499 0.000 1.115 22 W HN -0.045 nan 8.180 nan 0.000 0.686 23 T N 1.303 115.982 114.554 0.209 0.000 2.829 23 T HA -0.088 4.259 4.350 -0.005 0.000 0.293 23 T C -0.027 174.635 174.700 -0.063 0.000 0.970 23 T CA 0.199 62.343 62.100 0.073 0.000 1.168 23 T CB 0.522 69.429 68.868 0.066 0.000 0.911 23 T HN -0.159 nan 8.240 nan 0.000 0.535 24 D N 4.370 124.713 120.400 -0.095 0.000 2.688 24 D HA 0.085 4.722 4.640 -0.005 0.000 0.228 24 D C 0.211 176.397 176.300 -0.190 0.000 1.116 24 D CA -0.236 53.686 54.000 -0.130 0.000 1.023 24 D CB -0.111 40.625 40.800 -0.107 0.000 1.100 24 D HN 0.259 nan 8.370 nan 0.000 0.487 25 M N 2.519 121.957 119.600 -0.269 0.000 2.233 25 M HA 0.275 4.752 4.480 -0.005 0.000 0.350 25 M C -2.045 174.120 176.300 -0.224 0.000 1.176 25 M CA -2.026 53.074 55.300 -0.333 0.000 1.150 25 M CB 0.631 32.923 32.600 -0.513 0.000 1.530 25 M HN 0.153 nan 8.290 nan 0.000 0.459 26 P HA 0.402 nan 4.420 nan 0.000 0.280 26 P C -0.769 176.467 177.300 -0.106 0.000 1.272 26 P CA -0.634 62.388 63.100 -0.131 0.000 0.819 26 P CB 0.975 32.614 31.700 -0.102 0.000 1.122 27 L N 0.560 121.738 121.223 -0.076 0.000 2.452 27 L HA 0.219 4.556 4.340 -0.005 0.000 0.267 27 L C 1.627 178.486 176.870 -0.019 0.000 1.188 27 L CA -0.147 54.672 54.840 -0.033 0.000 0.821 27 L CB 0.242 42.291 42.059 -0.016 0.000 1.102 27 L HN 0.513 nan 8.230 nan 0.000 0.470 28 T N -1.197 113.361 114.554 0.007 0.000 2.810 28 T HA 0.371 4.718 4.350 -0.005 0.000 0.277 28 T C 1.143 175.851 174.700 0.013 0.000 0.973 28 T CA -0.171 61.936 62.100 0.012 0.000 0.949 28 T CB 1.293 70.179 68.868 0.030 0.000 1.075 28 T HN 0.619 nan 8.240 nan 0.000 0.537 29 A N 0.117 122.945 122.820 0.013 0.000 1.908 29 A HA -0.084 4.232 4.320 -0.005 0.000 0.218 29 A C 2.262 179.857 177.584 0.019 0.000 1.181 29 A CA 2.078 54.122 52.037 0.012 0.000 0.627 29 A CB -1.268 17.739 19.000 0.012 0.000 0.818 29 A HN 0.957 nan 8.150 nan 0.000 0.445 30 E N 0.115 120.330 120.200 0.025 0.000 2.106 30 E HA -0.033 4.314 4.350 -0.005 0.000 0.192 30 E C 1.950 178.573 176.600 0.038 0.000 0.984 30 E CA 1.454 57.873 56.400 0.031 0.000 0.806 30 E CB -0.835 28.886 29.700 0.034 0.000 0.750 30 E HN 0.403 nan 8.360 nan 0.000 0.458 31 G N 0.456 109.282 108.800 0.043 0.000 2.422 31 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.218 31 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.218 31 G C 1.408 176.336 174.900 0.046 0.000 1.146 31 G CA 0.824 45.958 45.100 0.056 0.000 0.769 31 G HN 0.351 nan 8.290 nan 0.000 0.547 32 E N 0.536 120.753 120.200 0.028 0.000 2.106 32 E HA 0.003 4.350 4.350 -0.005 0.000 0.192 32 E C 2.947 179.561 176.600 0.024 0.000 0.984 32 E CA 0.612 57.023 56.400 0.018 0.000 0.806 32 E CB -0.145 29.558 29.700 0.005 0.000 0.750 32 E HN 0.410 nan 8.360 nan 0.000 0.458 33 A N 1.624 124.460 122.820 0.026 0.000 1.877 33 A HA -0.265 4.052 4.320 -0.005 0.000 0.216 33 A C 2.089 179.695 177.584 0.037 0.000 1.186 33 A CA 1.482 53.535 52.037 0.027 0.000 0.620 33 A CB -0.511 18.504 19.000 0.025 0.000 0.822 33 A HN 0.180 nan 8.150 nan 0.000 0.443 34 Q N -0.549 119.278 119.800 0.045 0.000 2.124 34 Q HA -0.104 4.233 4.340 -0.005 0.000 0.202 34 Q C 2.391 178.433 176.000 0.070 0.000 0.977 34 Q CA 1.371 57.208 55.803 0.055 0.000 0.850 34 Q CB -0.424 28.350 28.738 0.060 0.000 0.901 34 Q HN 0.689 nan 8.270 nan 0.000 0.429 35 A N 1.405 124.266 122.820 0.069 0.000 1.877 35 A HA -0.187 4.129 4.320 -0.005 0.000 0.216 35 A C 2.028 179.658 177.584 0.075 0.000 1.186 35 A CA 1.285 53.370 52.037 0.081 0.000 0.620 35 A CB -0.387 18.644 19.000 0.052 0.000 0.822 35 A HN 0.194 nan 8.150 nan 0.000 0.443 36 R N -0.787 119.742 120.500 0.049 0.000 2.096 36 R HA -0.061 4.276 4.340 -0.005 0.000 0.235 36 R C 2.352 178.681 176.300 0.048 0.000 1.127 36 R CA 1.327 57.451 56.100 0.039 0.000 0.968 36 R CB -0.269 30.044 30.300 0.022 0.000 0.861 36 R HN 0.462 nan 8.270 nan 0.000 0.440 37 R N 0.481 121.012 120.500 0.052 0.000 2.193 37 R HA -0.069 4.268 4.340 -0.005 0.000 0.229 37 R C 2.119 178.461 176.300 0.070 0.000 1.110 37 R CA 0.863 56.995 56.100 0.052 0.000 0.988 37 R CB -0.203 30.126 30.300 0.049 0.000 0.871 37 R HN 0.251 nan 8.270 nan 0.000 0.458 38 L N 0.729 122.012 121.223 0.099 0.000 2.291 38 L HA -0.069 4.268 4.340 -0.005 0.000 0.214 38 L C 1.140 178.099 176.870 0.149 0.000 1.120 38 L CA 0.688 55.610 54.840 0.137 0.000 0.799 38 L CB -0.214 41.964 42.059 0.198 0.000 0.925 38 L HN 0.037 nan 8.230 nan 0.000 0.446 39 K N 0.390 120.861 120.400 0.118 0.000 2.412 39 K HA 0.173 4.490 4.320 -0.005 0.000 0.284 39 K C 0.966 177.589 176.600 0.038 0.000 1.046 39 K CA 0.832 57.168 56.287 0.081 0.000 0.999 39 K CB 0.303 32.821 32.500 0.031 0.000 0.941 39 K HN 0.218 nan 8.250 nan 0.000 0.474 40 G N 2.603 111.415 108.800 0.019 0.000 2.234 40 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.235 40 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.235 40 G C 0.671 175.572 174.900 0.002 0.000 0.997 40 G CA 0.251 45.347 45.100 -0.006 0.000 0.623 40 G HN 0.730 nan 8.290 nan 0.000 0.514 41 A N -0.321 122.516 122.820 0.029 0.000 2.220 41 A HA 0.750 5.067 4.320 -0.005 0.000 0.211 41 A C 0.969 178.530 177.584 -0.037 0.000 1.176 41 A CA 0.625 52.676 52.037 0.023 0.000 0.834 41 A CB 0.149 19.185 19.000 0.061 0.000 0.868 41 A HN 0.587 nan 8.150 nan 0.000 0.488 42 L N 1.515 122.716 121.223 -0.036 0.000 2.331 42 L HA 0.393 4.729 4.340 -0.005 0.000 0.275 42 L C -2.152 174.586 176.870 -0.221 0.000 1.022 42 L CA -2.299 52.422 54.840 -0.199 0.000 0.812 42 L CB 1.551 43.619 42.059 0.015 0.000 1.257 42 L HN 0.091 nan 8.230 nan 0.000 0.435 43 P HA 0.057 nan 4.420 nan 0.000 0.271 43 P C -0.695 176.562 177.300 -0.071 0.000 1.218 43 P CA -0.384 62.507 63.100 -0.348 0.000 0.780 43 P CB 0.870 32.229 31.700 -0.569 0.000 0.901 44 S N 2.095 117.770 115.700 -0.042 0.000 3.072 44 S HA 0.296 4.763 4.470 -0.005 0.000 0.306 44 S C 0.325 174.958 174.600 0.054 0.000 1.207 44 S CA -0.224 57.981 58.200 0.008 0.000 1.008 44 S CB -0.975 62.188 63.200 -0.062 0.000 1.390 44 S HN 0.283 nan 8.310 nan 0.000 0.523 45 L N 2.704 124.018 121.223 0.152 0.000 2.303 45 L HA 0.573 4.910 4.340 -0.005 0.000 0.256 45 L C -2.409 174.557 176.870 0.160 0.000 1.034 45 L CA -2.887 52.021 54.840 0.114 0.000 0.832 45 L CB 1.401 43.505 42.059 0.075 0.000 1.403 45 L HN 0.199 nan 8.230 nan 0.000 0.419 46 P HA 0.145 nan 4.420 nan 0.000 0.267 46 P C -1.282 176.014 177.300 -0.007 0.000 1.200 46 P CA -0.001 63.118 63.100 0.032 0.000 0.772 46 P CB 0.628 32.353 31.700 0.041 0.000 0.855 47 A N 2.441 125.176 122.820 -0.143 0.000 2.365 47 A HA 0.791 5.108 4.320 -0.005 0.000 0.318 47 A C -1.241 176.109 177.584 -0.389 0.000 1.091 47 A CA -0.382 51.591 52.037 -0.107 0.000 0.763 47 A CB 0.690 19.772 19.000 0.137 0.000 1.248 47 A HN 0.372 nan 8.150 nan 0.000 0.442 48 F N 0.411 120.488 119.950 0.211 0.000 2.588 48 F HA 0.782 5.306 4.527 -0.004 0.000 0.314 48 F C 0.522 176.467 175.800 0.241 0.000 1.069 48 F CA -0.276 57.885 58.000 0.268 0.000 0.931 48 F CB 2.657 41.857 39.000 0.332 0.000 1.260 48 F HN 0.598 nan 8.300 nan 0.000 0.465 49 S N 0.578 116.504 115.700 0.376 0.000 2.550 49 S HA 0.486 4.953 4.470 -0.005 0.000 0.270 49 S C -0.907 173.778 174.600 0.141 0.000 1.145 49 S CA -0.664 57.684 58.200 0.246 0.000 0.852 49 S CB 1.535 64.849 63.200 0.191 0.000 1.119 49 S HN 0.813 nan 8.310 nan 0.000 0.465 50 S N 1.329 117.085 115.700 0.093 0.000 2.568 50 S HA 0.098 4.565 4.470 -0.005 0.000 0.282 50 S C 0.998 175.616 174.600 0.030 0.000 1.338 50 S CA 0.544 58.789 58.200 0.074 0.000 1.045 50 S CB 0.210 63.548 63.200 0.230 0.000 0.873 50 S HN 0.785 nan 8.310 nan 0.000 0.516 51 D N 3.514 123.894 120.400 -0.033 0.000 2.349 51 D HA -0.007 4.630 4.640 -0.005 0.000 0.224 51 D C 0.577 176.824 176.300 -0.088 0.000 1.029 51 D CA 0.076 54.033 54.000 -0.072 0.000 0.879 51 D CB -0.374 40.357 40.800 -0.116 0.000 0.906 51 D HN 0.463 nan 8.370 nan 0.000 0.528 52 L N 0.977 122.162 121.223 -0.063 0.000 2.453 52 L HA -0.008 4.329 4.340 -0.005 0.000 0.272 52 L C 1.789 178.620 176.870 -0.065 0.000 1.182 52 L CA -0.696 54.102 54.840 -0.070 0.000 0.858 52 L CB 0.932 42.991 42.059 0.001 0.000 1.120 52 L HN -0.062 nan 8.230 nan 0.000 0.474 53 L N 4.228 125.395 121.223 -0.094 0.000 2.034 53 L HA -0.271 4.066 4.340 -0.005 0.000 0.217 53 L C 2.834 179.633 176.870 -0.119 0.000 1.077 53 L CA 2.119 56.898 54.840 -0.102 0.000 0.769 53 L CB -0.561 41.435 42.059 -0.105 0.000 0.890 53 L HN 0.765 nan 8.230 nan 0.000 0.435 54 R N -0.631 119.769 120.500 -0.167 0.000 2.120 54 R HA -0.094 4.243 4.340 -0.005 0.000 0.234 54 R C 1.986 178.173 176.300 -0.190 0.000 1.123 54 R CA 1.387 57.340 56.100 -0.244 0.000 0.975 54 R CB -0.977 29.018 30.300 -0.508 0.000 0.866 54 R HN 0.442 nan 8.270 nan 0.000 0.446 55 A N 1.754 124.482 122.820 -0.154 0.000 1.874 55 A HA 0.013 4.330 4.320 -0.005 0.000 0.214 55 A C 2.245 179.783 177.584 -0.076 0.000 1.189 55 A CA 0.667 52.662 52.037 -0.070 0.000 0.615 55 A CB -0.306 18.638 19.000 -0.094 0.000 0.830 55 A HN 0.259 nan 8.150 nan 0.000 0.443 56 R N -0.869 119.579 120.500 -0.087 0.000 2.096 56 R HA -0.178 4.159 4.340 -0.005 0.000 0.240 56 R C 2.426 178.637 176.300 -0.150 0.000 1.139 56 R CA 1.791 57.824 56.100 -0.113 0.000 0.952 56 R CB -0.281 29.967 30.300 -0.087 0.000 0.854 56 R HN 0.410 nan 8.270 nan 0.000 0.436 57 R N 0.489 120.917 120.500 -0.119 0.000 2.092 57 R HA -0.057 4.280 4.340 -0.005 0.000 0.231 57 R C 1.903 178.131 176.300 -0.119 0.000 1.119 57 R CA 1.909 57.945 56.100 -0.107 0.000 0.970 57 R CB -0.655 29.596 30.300 -0.082 0.000 0.864 57 R HN 0.102 nan 8.270 nan 0.000 0.440 58 T N 0.147 114.632 114.554 -0.115 0.000 2.777 58 T HA -0.041 4.306 4.350 -0.005 0.000 0.266 58 T C 1.755 176.260 174.700 -0.325 0.000 1.040 58 T CA 1.359 63.407 62.100 -0.087 0.000 1.141 58 T CB -0.429 68.482 68.868 0.071 0.000 0.868 58 T HN 0.410 nan 8.240 nan 0.000 0.444 59 A N 1.454 123.852 122.820 -0.704 0.000 1.902 59 A HA -0.163 4.154 4.320 -0.005 0.000 0.217 59 A C 2.210 179.503 177.584 -0.486 0.000 1.181 59 A CA 2.020 53.253 52.037 -1.339 0.000 0.623 59 A CB -0.650 17.659 19.000 -1.152 0.000 0.818 59 A HN 0.638 nan 8.150 nan 0.000 0.443 60 E N -0.081 119.953 120.200 -0.277 0.000 2.031 60 E HA -0.173 4.174 4.350 -0.005 0.000 0.193 60 E C 1.877 178.423 176.600 -0.090 0.000 0.994 60 E CA 1.284 57.601 56.400 -0.138 0.000 0.800 60 E CB -0.256 29.378 29.700 -0.110 0.000 0.752 60 E HN 0.600 nan 8.360 nan 0.000 0.447 61 L N 0.280 121.455 121.223 -0.080 0.000 2.275 61 L HA -0.072 4.265 4.340 -0.005 0.000 0.215 61 L C 2.346 179.220 176.870 0.006 0.000 1.119 61 L CA 0.722 55.542 54.840 -0.034 0.000 0.790 61 L CB -0.226 41.821 42.059 -0.020 0.000 0.919 61 L HN 0.221 nan 8.230 nan 0.000 0.443 62 A N -0.522 122.319 122.820 0.036 0.000 2.238 62 A HA 0.311 4.627 4.320 -0.005 0.000 0.208 62 A C 1.676 179.364 177.584 0.173 0.000 1.177 62 A CA 0.724 52.873 52.037 0.187 0.000 0.804 62 A CB -0.281 18.945 19.000 0.378 0.000 0.823 62 A HN 0.493 nan 8.150 nan 0.000 0.482 63 G N -2.216 106.595 108.800 0.019 0.000 2.131 63 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.223 63 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.223 63 G C -0.141 174.555 174.900 -0.340 0.000 0.990 63 G CA 0.124 45.120 45.100 -0.173 0.000 0.671 63 G HN 0.314 nan 8.290 nan 0.000 0.521 64 F N 0.464 120.350 119.950 -0.106 0.000 2.541 64 F HA 0.750 5.276 4.527 -0.002 0.000 0.331 64 F C 0.761 176.486 175.800 -0.125 0.000 1.057 64 F CA -0.928 57.020 58.000 -0.086 0.000 0.975 64 F CB 2.362 41.353 39.000 -0.015 0.000 1.246 64 F HN -0.062 nan 8.300 nan 0.000 0.484 65 S N 2.306 118.072 115.700 0.110 0.000 2.158 65 S HA 0.321 4.788 4.470 -0.005 0.000 0.160 65 S C -2.614 171.999 174.600 0.023 0.000 1.693 65 S CA -0.980 57.231 58.200 0.018 0.000 1.251 65 S CB 0.072 63.263 63.200 -0.014 0.000 1.153 65 S HN 0.282 nan 8.310 nan 0.000 0.439 66 P HA 0.269 nan 4.420 nan 0.000 0.274 66 P C -0.382 176.910 177.300 -0.013 0.000 1.231 66 P CA -0.623 62.478 63.100 0.003 0.000 0.790 66 P CB 0.774 32.517 31.700 0.072 0.000 0.951 67 R N 1.975 122.453 120.500 -0.036 0.000 2.340 67 R HA 0.342 4.679 4.340 -0.005 0.000 0.300 67 R C -0.155 176.267 176.300 0.203 0.000 1.069 67 R CA -0.522 55.623 56.100 0.075 0.000 0.984 67 R CB 0.064 30.464 30.300 0.167 0.000 1.003 67 R HN 0.459 nan 8.270 nan 0.000 0.459 68 L N 4.852 126.091 121.223 0.026 0.000 2.350 68 L HA 0.320 4.657 4.340 -0.005 0.000 0.275 68 L C -0.867 175.915 176.870 -0.145 0.000 1.099 68 L CA -0.401 54.445 54.840 0.010 0.000 0.808 68 L CB 0.640 42.663 42.059 -0.060 0.000 1.149 68 L HN 0.638 nan 8.230 nan 0.000 0.442 69 Y N 2.121 122.427 120.300 0.010 0.000 2.332 69 Y HA 0.254 4.800 4.550 -0.006 0.000 0.325 69 Y C -1.910 173.894 175.900 -0.160 0.000 1.054 69 Y CA -1.340 56.723 58.100 -0.062 0.000 1.119 69 Y CB 1.915 40.295 38.460 -0.134 0.000 1.168 69 Y HN 0.387 nan 8.280 nan 0.000 0.439 70 P HA -0.094 nan 4.420 nan 0.000 0.222 70 P C 0.639 177.887 177.300 -0.088 0.000 1.147 70 P CA 1.221 64.250 63.100 -0.118 0.000 0.790 70 P CB 0.447 32.060 31.700 -0.144 0.000 0.780 71 E N -0.787 119.375 120.200 -0.062 0.000 2.333 71 E HA -0.077 4.270 4.350 -0.005 0.000 0.198 71 E C 1.390 177.840 176.600 -0.251 0.000 1.007 71 E CA 0.708 57.038 56.400 -0.116 0.000 0.845 71 E CB -0.731 28.915 29.700 -0.090 0.000 0.766 71 E HN 0.290 nan 8.360 nan 0.000 0.507 72 L N 0.353 121.389 121.223 -0.312 0.000 2.592 72 L HA 0.143 4.480 4.340 -0.005 0.000 0.227 72 L C 0.650 177.569 176.870 0.081 0.000 1.127 72 L CA -0.184 54.523 54.840 -0.222 0.000 0.884 72 L CB 0.144 42.031 42.059 -0.286 0.000 1.065 72 L HN -0.040 nan 8.230 nan 0.000 0.457 73 R N 0.702 121.236 120.500 0.055 0.000 2.738 73 R HA 0.053 4.390 4.340 -0.005 0.000 0.268 73 R C 0.393 176.766 176.300 0.121 0.000 1.062 73 R CA -0.283 55.834 56.100 0.028 0.000 1.158 73 R CB 0.553 30.726 30.300 -0.213 0.000 1.046 73 R HN -0.043 nan 8.270 nan 0.000 0.493 74 E N 1.423 121.435 120.200 -0.313 0.000 2.410 74 E HA 0.014 4.361 4.350 -0.005 0.000 0.255 74 E C -0.257 176.301 176.600 -0.070 0.000 1.194 74 E CA -0.206 56.099 56.400 -0.158 0.000 0.955 74 E CB 0.469 29.961 29.700 -0.346 0.000 0.988 74 E HN 0.430 nan 8.360 nan 0.000 0.461 75 I N 2.065 122.219 120.570 -0.693 0.000 2.892 75 I HA -0.023 4.144 4.170 -0.005 0.000 0.287 75 I C -0.144 175.538 176.117 -0.726 0.000 1.205 75 I CA -0.126 60.595 61.300 -0.964 0.000 1.409 75 I CB 0.402 37.486 38.000 -1.527 0.000 1.367 75 I HN 0.584 nan 8.210 nan 0.000 0.597 76 H N 7.318 125.861 119.070 -0.879 0.000 2.782 76 H HA 0.191 4.744 4.556 -0.005 0.000 0.285 76 H C -0.095 174.827 175.328 -0.677 0.000 1.093 76 H CA -0.465 54.902 56.048 -1.134 0.000 1.410 76 H CB 0.477 29.195 29.762 -1.739 0.000 1.439 76 H HN 0.496 nan 8.280 nan 0.000 0.469 77 F N 3.309 123.253 119.950 -0.010 0.000 2.748 77 F HA 0.092 4.616 4.527 -0.005 0.000 0.299 77 F C 2.112 177.770 175.800 -0.237 0.000 1.154 77 F CA 0.826 58.788 58.000 -0.062 0.000 1.446 77 F CB -0.423 38.611 39.000 0.058 0.000 1.112 77 F HN 0.872 nan 8.300 nan 0.000 0.584 78 G N 1.100 109.696 108.800 -0.339 0.000 2.622 78 G HA2 -0.399 3.558 3.960 -0.005 0.000 0.307 78 G HA3 -0.399 3.558 3.960 -0.005 0.000 0.307 78 G C 1.460 176.305 174.900 -0.093 0.000 1.226 78 G CA 0.739 45.584 45.100 -0.426 0.000 0.997 78 G HN 0.560 nan 8.290 nan 0.000 0.551 79 A N -0.567 122.185 122.820 -0.113 0.000 2.125 79 A HA 0.301 4.618 4.320 -0.005 0.000 0.219 79 A C 2.448 180.005 177.584 -0.044 0.000 1.156 79 A CA 1.992 53.996 52.037 -0.055 0.000 0.671 79 A CB -0.317 18.642 19.000 -0.068 0.000 0.794 79 A HN 0.867 nan 8.150 nan 0.000 0.459 80 L N -0.004 121.182 121.223 -0.062 0.000 2.599 80 L HA 0.039 4.375 4.340 -0.005 0.000 0.230 80 L C 0.163 177.013 176.870 -0.033 0.000 1.141 80 L CA -0.227 54.559 54.840 -0.090 0.000 0.877 80 L CB -0.289 41.670 42.059 -0.167 0.000 1.009 80 L HN 0.262 nan 8.230 nan 0.000 0.447 81 E N 1.000 121.270 120.200 0.116 0.000 2.465 81 E HA 0.051 4.398 4.350 -0.005 0.000 0.260 81 E C 1.175 177.828 176.600 0.089 0.000 0.980 81 E CA 0.985 57.523 56.400 0.230 0.000 0.927 81 E CB 0.775 30.679 29.700 0.341 0.000 0.934 81 E HN 0.354 nan 8.360 nan 0.000 0.459 82 G N 2.328 111.086 108.800 -0.071 0.000 2.205 82 G HA2 -0.332 3.624 3.960 -0.005 0.000 0.261 82 G HA3 -0.332 3.624 3.960 -0.005 0.000 0.261 82 G C 0.525 175.105 174.900 -0.534 0.000 0.980 82 G CA 0.264 44.974 45.100 -0.651 0.000 0.632 82 G HN 0.811 nan 8.290 nan 0.000 0.533 83 A N 0.404 123.033 122.820 -0.319 0.000 2.425 83 A HA 0.650 4.967 4.320 -0.005 0.000 0.249 83 A C 0.768 178.192 177.584 -0.266 0.000 1.084 83 A CA -0.064 51.821 52.037 -0.254 0.000 0.781 83 A CB 0.305 19.186 19.000 -0.198 0.000 1.019 83 A HN 0.867 nan 8.150 nan 0.000 0.490 84 L N 2.975 124.075 121.223 -0.205 0.000 2.416 84 L HA -0.026 4.311 4.340 -0.005 0.000 0.272 84 L C 1.479 178.309 176.870 -0.066 0.000 1.161 84 L CA -0.253 54.506 54.840 -0.135 0.000 0.845 84 L CB 0.689 42.687 42.059 -0.102 0.000 1.119 84 L HN 1.057 nan 8.230 nan 0.000 0.464 85 W N 3.883 125.088 121.300 -0.159 0.000 2.338 85 W HA -0.214 4.443 4.660 -0.005 0.000 0.304 85 W C 1.778 178.252 176.519 -0.075 0.000 1.212 85 W CA 1.967 59.239 57.345 -0.122 0.000 1.264 85 W CB 0.127 29.525 29.460 -0.102 0.000 1.142 85 W HN 0.867 nan 8.180 nan 0.000 0.512 86 E N -0.044 120.184 120.200 0.047 0.000 2.086 86 E HA -0.287 4.059 4.350 -0.005 0.000 0.200 86 E C 1.859 178.378 176.600 -0.134 0.000 1.012 86 E CA 2.784 59.171 56.400 -0.022 0.000 0.812 86 E CB -0.418 29.304 29.700 0.036 0.000 0.743 86 E HN 0.231 nan 8.360 nan 0.000 0.453 87 T N -1.073 113.405 114.554 -0.127 0.000 3.144 87 T HA 0.128 4.475 4.350 -0.005 0.000 0.249 87 T C 0.546 175.158 174.700 -0.147 0.000 1.089 87 T CA -0.462 61.567 62.100 -0.119 0.000 0.989 87 T CB 0.028 68.846 68.868 -0.085 0.000 0.992 87 T HN -0.023 nan 8.240 nan 0.000 0.540 88 L N 3.263 124.339 121.223 -0.244 0.000 2.455 88 L HA 0.256 4.593 4.340 -0.005 0.000 0.272 88 L C 0.432 177.205 176.870 -0.161 0.000 1.174 88 L CA -0.166 54.539 54.840 -0.226 0.000 0.869 88 L CB 0.277 42.065 42.059 -0.452 0.000 1.130 88 L HN 0.265 nan 8.230 nan 0.000 0.474 89 D N 6.335 126.729 120.400 -0.009 0.000 2.525 89 D HA -0.052 4.585 4.640 -0.005 0.000 0.235 89 D C -1.726 174.512 176.300 -0.104 0.000 1.137 89 D CA -0.927 53.040 54.000 -0.055 0.000 0.868 89 D CB 1.514 42.268 40.800 -0.076 0.000 1.180 89 D HN 0.406 nan 8.370 nan 0.000 0.465 90 P HA -0.158 nan 4.420 nan 0.000 0.217 90 P C 1.178 178.424 177.300 -0.090 0.000 1.151 90 P CA 1.439 64.474 63.100 -0.109 0.000 0.849 90 P CB 0.166 31.817 31.700 -0.081 0.000 0.787 91 R N -2.173 118.249 120.500 -0.129 0.000 2.096 91 R HA -0.157 4.179 4.340 -0.005 0.000 0.235 91 R C 2.222 178.490 176.300 -0.053 0.000 1.127 91 R CA 1.320 57.337 56.100 -0.137 0.000 0.968 91 R CB -0.734 29.413 30.300 -0.256 0.000 0.861 91 R HN 0.290 nan 8.270 nan 0.000 0.440 92 Y N 0.791 121.093 120.300 0.004 0.000 2.243 92 Y HA -0.033 4.514 4.550 -0.005 0.000 0.293 92 Y C 2.134 177.995 175.900 -0.065 0.000 1.124 92 Y CA 0.656 58.802 58.100 0.077 0.000 1.159 92 Y CB -0.193 38.318 38.460 0.085 0.000 1.008 92 Y HN -0.101 nan 8.280 nan 0.000 0.527 93 K N -0.038 120.321 120.400 -0.069 0.000 2.063 93 K HA -0.254 4.062 4.320 -0.005 0.000 0.208 93 K C 2.038 178.662 176.600 0.040 0.000 1.048 93 K CA 1.850 57.980 56.287 -0.261 0.000 0.928 93 K CB -0.115 32.153 32.500 -0.387 0.000 0.713 93 K HN 0.131 nan 8.250 nan 0.000 0.442 94 E N 0.738 120.967 120.200 0.048 0.000 2.051 94 E HA -0.134 4.213 4.350 -0.005 0.000 0.192 94 E C 1.729 178.404 176.600 0.126 0.000 0.991 94 E CA 1.492 57.946 56.400 0.090 0.000 0.799 94 E CB -0.164 29.569 29.700 0.054 0.000 0.748 94 E HN 0.293 nan 8.360 nan 0.000 0.449 95 A N 0.321 123.227 122.820 0.143 0.000 1.902 95 A HA -0.144 4.173 4.320 -0.005 0.000 0.217 95 A C 2.302 179.953 177.584 0.111 0.000 1.181 95 A CA 1.486 53.627 52.037 0.173 0.000 0.623 95 A CB -0.719 18.476 19.000 0.325 0.000 0.818 95 A HN 0.335 nan 8.150 nan 0.000 0.443 96 L N -0.827 120.424 121.223 0.046 0.000 2.109 96 L HA -0.105 4.232 4.340 -0.005 0.000 0.207 96 L C 2.519 179.540 176.870 0.252 0.000 1.086 96 L CA 0.699 55.564 54.840 0.042 0.000 0.760 96 L CB -0.429 41.662 42.059 0.053 0.000 0.910 96 L HN 0.365 nan 8.230 nan 0.000 0.437 97 L N -0.617 120.767 121.223 0.269 0.000 2.056 97 L HA -0.156 4.181 4.340 -0.005 0.000 0.207 97 L C 2.571 179.566 176.870 0.207 0.000 1.078 97 L CA 1.242 56.223 54.840 0.236 0.000 0.749 97 L CB -0.399 41.796 42.059 0.226 0.000 0.901 97 L HN 0.196 nan 8.230 nan 0.000 0.433 98 R N -0.842 119.778 120.500 0.200 0.000 2.299 98 R HA -0.035 4.302 4.340 -0.005 0.000 0.197 98 R C 0.082 176.561 176.300 0.298 0.000 0.971 98 R CA -0.076 56.142 56.100 0.196 0.000 1.030 98 R CB 0.029 30.418 30.300 0.149 0.000 0.932 98 R HN 0.100 nan 8.270 nan 0.000 0.477 99 F N 2.005 122.010 119.950 0.091 0.000 3.039 99 F HA -0.320 4.204 4.527 -0.005 0.000 0.287 99 F C -0.186 175.691 175.800 0.129 0.000 0.956 99 F CA 1.142 59.203 58.000 0.103 0.000 0.971 99 F CB -1.124 37.943 39.000 0.111 0.000 0.943 99 F HN 0.259 nan 8.300 nan 0.000 0.766 100 Q N -0.522 119.345 119.800 0.111 0.000 2.578 100 Q HA 0.570 4.907 4.340 -0.005 0.000 0.284 100 Q C 0.348 176.425 176.000 0.129 0.000 0.960 100 Q CA -0.762 55.101 55.803 0.100 0.000 0.809 100 Q CB 1.634 30.449 28.738 0.129 0.000 1.462 100 Q HN 1.087 nan 8.270 nan 0.000 0.392 101 G N 1.080 109.951 108.800 0.119 0.000 2.371 101 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.299 101 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.299 101 G C -1.008 174.029 174.900 0.229 0.000 1.014 101 G CA 0.696 45.879 45.100 0.137 0.000 1.097 101 G HN 0.585 nan 8.290 nan 0.000 0.512 102 F N 1.034 121.010 119.950 0.042 0.000 2.460 102 F HA 0.671 5.195 4.527 -0.005 0.000 0.341 102 F C -0.156 175.694 175.800 0.083 0.000 1.130 102 F CA -1.527 56.525 58.000 0.087 0.000 0.962 102 F CB 1.524 40.545 39.000 0.034 0.000 1.171 102 F HN 0.239 nan 8.300 nan 0.000 0.436 103 H N 7.088 125.878 119.070 -0.468 0.000 2.699 103 H HA 0.321 4.874 4.556 -0.005 0.000 0.256 103 H C -2.635 172.397 175.328 -0.493 0.000 1.376 103 H CA -2.087 53.688 56.048 -0.455 0.000 1.549 103 H CB 1.032 30.674 29.762 -0.200 0.000 1.686 103 H HN 0.412 nan 8.280 nan 0.000 0.550 104 P HA 0.122 nan 4.420 nan 0.000 0.271 104 P C -2.790 174.349 177.300 -0.268 0.000 1.216 104 P CA -1.381 61.440 63.100 -0.464 0.000 0.776 104 P CB 0.881 32.225 31.700 -0.593 0.000 0.881 105 P HA 0.045 nan 4.420 nan 0.000 0.265 105 P C 1.121 178.297 177.300 -0.207 0.000 1.193 105 P CA 1.192 64.181 63.100 -0.185 0.000 0.765 105 P CB -0.078 31.552 31.700 -0.116 0.000 0.823 106 G N 1.765 110.441 108.800 -0.207 0.000 2.196 106 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.268 106 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.268 106 G C 0.605 175.236 174.900 -0.447 0.000 0.975 106 G CA 0.155 45.114 45.100 -0.235 0.000 0.648 106 G HN 0.891 nan 8.290 nan 0.000 0.538 107 G N -1.066 107.473 108.800 -0.435 0.000 2.971 107 G HA2 0.660 4.617 3.960 -0.005 0.000 0.235 107 G HA3 0.660 4.617 3.960 -0.005 0.000 0.235 107 G C -0.580 174.088 174.900 -0.388 0.000 1.351 107 G CA 0.201 44.914 45.100 -0.645 0.000 1.039 107 G HN 0.508 nan 8.290 nan 0.000 0.563 108 E N -0.460 119.487 120.200 -0.422 0.000 2.195 108 E HA 0.485 4.831 4.350 -0.005 0.000 0.271 108 E C 0.155 176.493 176.600 -0.437 0.000 0.923 108 E CA -0.622 55.569 56.400 -0.349 0.000 0.790 108 E CB 1.406 30.925 29.700 -0.302 0.000 1.155 108 E HN 0.525 nan 8.360 nan 0.000 0.402 109 S N 3.562 118.855 115.700 -0.678 0.000 2.601 109 S HA 0.153 4.620 4.470 -0.005 0.000 0.271 109 S C 1.278 175.752 174.600 -0.210 0.000 1.305 109 S CA -0.678 57.141 58.200 -0.635 0.000 1.022 109 S CB 0.924 63.615 63.200 -0.849 0.000 0.940 109 S HN 0.714 nan 8.310 nan 0.000 0.525 110 L N 1.883 123.068 121.223 -0.063 0.000 2.083 110 L HA -0.138 4.199 4.340 -0.005 0.000 0.209 110 L C 2.985 179.847 176.870 -0.013 0.000 1.083 110 L CA 1.618 56.438 54.840 -0.034 0.000 0.752 110 L CB -0.732 41.244 42.059 -0.137 0.000 0.899 110 L HN 1.003 nan 8.230 nan 0.000 0.433 111 S N -0.326 115.353 115.700 -0.035 0.000 2.368 111 S HA -0.147 4.320 4.470 -0.005 0.000 0.224 111 S C 2.119 176.710 174.600 -0.016 0.000 1.029 111 S CA 0.806 59.002 58.200 -0.006 0.000 0.988 111 S CB -0.432 62.770 63.200 0.004 0.000 0.838 111 S HN 0.364 nan 8.310 nan 0.000 0.462 112 A N 1.092 123.883 122.820 -0.047 0.000 1.930 112 A HA 0.129 4.446 4.320 -0.005 0.000 0.217 112 A C 1.929 179.518 177.584 0.009 0.000 1.175 112 A CA 1.247 53.266 52.037 -0.031 0.000 0.627 112 A CB -0.985 17.970 19.000 -0.075 0.000 0.815 112 A HN 0.565 nan 8.150 nan 0.000 0.443 113 F N 0.843 120.704 119.950 -0.148 0.000 2.102 113 F HA -0.177 4.347 4.527 -0.005 0.000 0.298 113 F C 2.364 178.037 175.800 -0.211 0.000 1.105 113 F CA 2.159 60.070 58.000 -0.149 0.000 1.239 113 F CB -0.627 38.274 39.000 -0.166 0.000 0.991 113 F HN 0.312 nan 8.300 nan 0.000 0.474 114 Q N -0.041 119.537 119.800 -0.370 0.000 2.084 114 Q HA -0.270 4.066 4.340 -0.005 0.000 0.202 114 Q C 2.260 177.891 176.000 -0.615 0.000 0.978 114 Q CA 2.017 57.390 55.803 -0.718 0.000 0.844 114 Q CB -0.412 28.174 28.738 -0.255 0.000 0.898 114 Q HN 0.641 nan 8.270 nan 0.000 0.426 115 E N 0.940 121.026 120.200 -0.190 0.000 2.085 115 E HA -0.270 4.077 4.350 -0.005 0.000 0.194 115 E C 2.053 178.614 176.600 -0.065 0.000 0.994 115 E CA 1.249 57.631 56.400 -0.030 0.000 0.801 115 E CB -0.004 29.709 29.700 0.023 0.000 0.743 115 E HN 0.179 nan 8.360 nan 0.000 0.453 116 R N 0.008 120.435 120.500 -0.121 0.000 2.073 116 R HA -0.133 4.204 4.340 -0.005 0.000 0.234 116 R C 2.215 178.434 176.300 -0.136 0.000 1.134 116 R CA 1.704 57.758 56.100 -0.076 0.000 0.952 116 R CB -0.295 29.988 30.300 -0.029 0.000 0.850 116 R HN 0.129 nan 8.270 nan 0.000 0.433 117 V N 0.643 120.322 119.914 -0.391 0.000 2.307 117 V HA -0.203 3.914 4.120 -0.005 0.000 0.245 117 V C 2.112 178.111 176.094 -0.158 0.000 1.045 117 V CA 1.706 63.762 62.300 -0.408 0.000 1.024 117 V CB -0.605 30.731 31.823 -0.811 0.000 0.651 117 V HN 0.241 nan 8.190 nan 0.000 0.449 118 F N 0.615 120.519 119.950 -0.076 0.000 2.234 118 F HA -0.061 4.463 4.527 -0.006 0.000 0.299 118 F C 2.492 178.318 175.800 0.044 0.000 1.087 118 F CA 1.424 59.437 58.000 0.021 0.000 1.340 118 F CB -0.961 38.127 39.000 0.148 0.000 1.031 118 F HN 0.096 nan 8.300 nan 0.000 0.500 119 R N -0.192 120.422 120.500 0.191 0.000 2.092 119 R HA -0.203 4.133 4.340 -0.005 0.000 0.231 119 R C 2.276 178.607 176.300 0.052 0.000 1.119 119 R CA 1.347 57.517 56.100 0.117 0.000 0.970 119 R CB -0.789 29.566 30.300 0.092 0.000 0.864 119 R HN 0.238 nan 8.270 nan 0.000 0.440 120 F N 1.346 121.243 119.950 -0.089 0.000 2.102 120 F HA -0.101 4.422 4.527 -0.006 0.000 0.298 120 F C 1.734 177.394 175.800 -0.232 0.000 1.105 120 F CA 1.470 59.355 58.000 -0.192 0.000 1.239 120 F CB -0.211 38.651 39.000 -0.230 0.000 0.991 120 F HN -0.027 nan 8.300 nan 0.000 0.474 121 L N 0.096 121.192 121.223 -0.212 0.000 2.083 121 L HA -0.196 4.141 4.340 -0.005 0.000 0.209 121 L C 2.554 179.294 176.870 -0.217 0.000 1.083 121 L CA 1.663 56.285 54.840 -0.363 0.000 0.752 121 L CB -0.950 40.781 42.059 -0.548 0.000 0.899 121 L HN 0.236 nan 8.230 nan 0.000 0.433 122 E N 0.858 121.041 120.200 -0.028 0.000 2.153 122 E HA -0.191 4.155 4.350 -0.005 0.000 0.194 122 E C 1.992 178.538 176.600 -0.092 0.000 0.988 122 E CA 1.341 57.769 56.400 0.045 0.000 0.811 122 E CB -0.001 29.753 29.700 0.090 0.000 0.746 122 E HN 0.493 nan 8.360 nan 0.000 0.466 123 G N 0.710 109.368 108.800 -0.237 0.000 2.650 123 G HA2 -0.001 3.956 3.960 -0.005 0.000 0.214 123 G HA3 -0.001 3.956 3.960 -0.005 0.000 0.214 123 G C 0.817 175.505 174.900 -0.352 0.000 1.136 123 G CA -0.275 44.656 45.100 -0.282 0.000 0.789 123 G HN 0.094 nan 8.290 nan 0.000 0.536 124 L N 1.135 122.101 121.223 -0.428 0.000 2.369 124 L HA 0.226 4.563 4.340 -0.005 0.000 0.279 124 L C 1.023 177.799 176.870 -0.157 0.000 1.108 124 L CA -0.464 54.151 54.840 -0.375 0.000 0.852 124 L CB 1.135 42.946 42.059 -0.413 0.000 1.169 124 L HN -0.069 nan 8.230 nan 0.000 0.452 125 K N 2.672 123.013 120.400 -0.098 0.000 2.374 125 K HA 0.396 4.713 4.320 -0.005 0.000 0.196 125 K C 0.097 176.701 176.600 0.007 0.000 1.023 125 K CA 0.097 56.364 56.287 -0.032 0.000 1.103 125 K CB 0.906 33.394 32.500 -0.021 0.000 0.848 125 K HN 0.650 nan 8.250 nan 0.000 0.528 126 A N 1.373 124.207 122.820 0.024 0.000 2.606 126 A HA 0.574 4.891 4.320 -0.005 0.000 0.293 126 A C -2.904 174.732 177.584 0.086 0.000 1.082 126 A CA -1.364 50.709 52.037 0.059 0.000 0.685 126 A CB 0.974 20.018 19.000 0.072 0.000 1.284 126 A HN -0.168 nan 8.150 nan 0.000 0.408 127 P HA 0.395 nan 4.420 nan 0.000 0.265 127 P C -0.233 177.168 177.300 0.168 0.000 1.187 127 P CA 0.859 64.043 63.100 0.140 0.000 0.766 127 P CB 0.755 32.542 31.700 0.145 0.000 0.820 128 A N 2.099 125.038 122.820 0.198 0.000 2.599 128 A HA 0.598 4.915 4.320 -0.005 0.000 0.290 128 A C -1.443 176.251 177.584 0.184 0.000 1.101 128 A CA -0.518 51.652 52.037 0.222 0.000 0.674 128 A CB 1.015 20.248 19.000 0.387 0.000 1.277 128 A HN 0.258 nan 8.150 nan 0.000 0.419 129 V N 1.084 121.046 119.914 0.078 0.000 2.398 129 V HA 0.503 4.620 4.120 -0.005 0.000 0.286 129 V C -0.612 175.409 176.094 -0.122 0.000 1.026 129 V CA -0.245 61.978 62.300 -0.128 0.000 0.868 129 V CB 1.124 32.651 31.823 -0.493 0.000 0.982 129 V HN 0.625 nan 8.190 nan 0.000 0.443 130 L N 5.262 126.382 121.223 -0.171 0.000 2.316 130 L HA 0.547 4.883 4.340 -0.005 0.000 0.280 130 L C -0.971 175.733 176.870 -0.276 0.000 1.006 130 L CA -0.270 54.532 54.840 -0.064 0.000 0.836 130 L CB 1.207 43.292 42.059 0.044 0.000 1.221 130 L HN 0.450 nan 8.230 nan 0.000 0.418 131 F N 2.088 122.024 119.950 -0.024 0.000 2.413 131 F HA 0.447 4.970 4.527 -0.006 0.000 0.359 131 F C 0.834 176.592 175.800 -0.071 0.000 1.122 131 F CA 0.209 58.172 58.000 -0.062 0.000 1.160 131 F CB 1.435 40.389 39.000 -0.077 0.000 1.146 131 F HN 0.471 nan 8.300 nan 0.000 0.514 132 T N 1.994 116.546 114.554 -0.004 0.000 2.565 132 T HA 0.428 4.775 4.350 -0.005 0.000 0.253 132 T C -0.935 173.617 174.700 -0.248 0.000 0.868 132 T CA -0.476 61.577 62.100 -0.078 0.000 1.213 132 T CB 0.703 69.589 68.868 0.030 0.000 1.518 132 T HN 0.492 nan 8.240 nan 0.000 0.474 133 H N -1.180 117.969 119.070 0.133 0.000 2.797 133 H HA 0.406 4.959 4.556 -0.005 0.000 0.362 133 H C 1.307 176.666 175.328 0.052 0.000 1.183 133 H CA -0.188 55.929 56.048 0.115 0.000 1.197 133 H CB 1.476 31.378 29.762 0.234 0.000 1.835 133 H HN 0.821 nan 8.280 nan 0.000 0.567 134 G N 0.275 109.155 108.800 0.132 0.000 2.469 134 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.219 134 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.219 134 G C 1.597 176.596 174.900 0.164 0.000 1.150 134 G CA 0.903 46.056 45.100 0.088 0.000 0.763 134 G HN 0.668 nan 8.290 nan 0.000 0.561 135 G N -0.000 108.953 108.800 0.256 0.000 2.422 135 G HA2 -0.057 3.900 3.960 -0.005 0.000 0.218 135 G HA3 -0.057 3.900 3.960 -0.005 0.000 0.218 135 G C 1.719 176.944 174.900 0.541 0.000 1.140 135 G CA 1.103 46.418 45.100 0.359 0.000 0.775 135 G HN 0.349 nan 8.290 nan 0.000 0.545 136 V N 0.432 120.622 119.914 0.460 0.000 2.323 136 V HA -0.124 3.993 4.120 -0.005 0.000 0.244 136 V C 2.978 179.138 176.094 0.110 0.000 1.041 136 V CA 1.267 63.724 62.300 0.263 0.000 1.025 136 V CB -0.218 31.716 31.823 0.186 0.000 0.656 136 V HN 0.235 nan 8.190 nan 0.000 0.451 137 V N 0.177 120.145 119.914 0.089 0.000 2.407 137 V HA -0.271 3.846 4.120 -0.005 0.000 0.248 137 V C 2.556 178.658 176.094 0.013 0.000 1.055 137 V CA 2.404 64.717 62.300 0.020 0.000 1.049 137 V CB -0.805 31.016 31.823 -0.004 0.000 0.662 137 V HN 0.491 nan 8.190 nan 0.000 0.455 138 R N 0.114 120.628 120.500 0.022 0.000 2.092 138 R HA -0.132 4.205 4.340 -0.005 0.000 0.231 138 R C 2.315 178.508 176.300 -0.178 0.000 1.119 138 R CA 1.520 57.558 56.100 -0.104 0.000 0.970 138 R CB -0.397 29.816 30.300 -0.145 0.000 0.864 138 R HN 0.486 nan 8.270 nan 0.000 0.440 139 A N 0.261 123.106 122.820 0.041 0.000 1.902 139 A HA -0.112 4.205 4.320 -0.005 0.000 0.217 139 A C 2.240 180.001 177.584 0.295 0.000 1.181 139 A CA 1.629 53.796 52.037 0.216 0.000 0.623 139 A CB -0.568 18.572 19.000 0.234 0.000 0.818 139 A HN 0.221 nan 8.150 nan 0.000 0.443 140 V N 0.100 120.140 119.914 0.211 0.000 2.270 140 V HA -0.249 3.868 4.120 -0.005 0.000 0.245 140 V C 2.586 178.804 176.094 0.206 0.000 1.043 140 V CA 1.942 64.387 62.300 0.241 0.000 1.014 140 V CB -0.798 31.029 31.823 0.006 0.000 0.645 140 V HN 0.565 nan 8.190 nan 0.000 0.447 141 L N -0.616 120.652 121.223 0.075 0.000 2.012 141 L HA -0.207 4.130 4.340 -0.005 0.000 0.210 141 L C 2.817 179.698 176.870 0.017 0.000 1.073 141 L CA 1.770 56.627 54.840 0.028 0.000 0.748 141 L CB -0.598 41.444 42.059 -0.029 0.000 0.891 141 L HN 0.241 nan 8.230 nan 0.000 0.431 142 R N -0.276 120.209 120.500 -0.026 0.000 2.096 142 R HA -0.130 4.207 4.340 -0.005 0.000 0.235 142 R C 2.322 178.656 176.300 0.057 0.000 1.127 142 R CA 1.278 57.357 56.100 -0.036 0.000 0.968 142 R CB -0.397 29.801 30.300 -0.171 0.000 0.861 142 R HN 0.356 nan 8.270 nan 0.000 0.440 143 A N 0.690 123.597 122.820 0.144 0.000 2.067 143 A HA -0.041 4.275 4.320 -0.005 0.000 0.219 143 A C 1.730 179.324 177.584 0.016 0.000 1.158 143 A CA 0.887 52.991 52.037 0.112 0.000 0.661 143 A CB -0.136 18.955 19.000 0.151 0.000 0.801 143 A HN 0.190 nan 8.150 nan 0.000 0.452 144 L N -0.882 120.371 121.223 0.049 0.000 2.685 144 L HA 0.257 4.594 4.340 -0.005 0.000 0.233 144 L C 1.411 178.270 176.870 -0.018 0.000 1.173 144 L CA 0.343 55.180 54.840 -0.005 0.000 0.961 144 L CB -0.237 41.845 42.059 0.039 0.000 1.217 144 L HN 0.509 nan 8.230 nan 0.000 0.478 145 G N 0.400 109.194 108.800 -0.010 0.000 2.198 145 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.260 145 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.260 145 G C 0.035 174.925 174.900 -0.016 0.000 1.025 145 G CA 0.210 45.302 45.100 -0.014 0.000 0.769 145 G HN 0.498 nan 8.290 nan 0.000 0.507 146 E N -0.707 119.482 120.200 -0.018 0.000 2.359 146 E HA 0.403 4.750 4.350 -0.005 0.000 0.266 146 E C -0.865 175.710 176.600 -0.041 0.000 0.920 146 E CA -1.046 55.338 56.400 -0.027 0.000 0.788 146 E CB 1.338 31.022 29.700 -0.027 0.000 1.279 146 E HN 0.147 nan 8.360 nan 0.000 0.438 147 D N -0.006 120.369 120.400 -0.043 0.000 2.450 147 D HA 0.077 4.714 4.640 -0.005 0.000 0.247 147 D C 0.660 176.917 176.300 -0.070 0.000 1.162 147 D CA 0.297 54.263 54.000 -0.057 0.000 0.879 147 D CB 0.758 41.531 40.800 -0.045 0.000 1.163 147 D HN 0.544 nan 8.370 nan 0.000 0.472 148 G N 3.828 112.565 108.800 -0.105 0.000 3.181 148 G HA2 0.110 4.067 3.960 -0.005 0.000 0.219 148 G HA3 0.110 4.067 3.960 -0.005 0.000 0.219 148 G C 0.418 175.267 174.900 -0.084 0.000 1.182 148 G CA -0.304 44.731 45.100 -0.107 0.000 0.791 148 G HN 0.485 nan 8.290 nan 0.000 0.537 149 L N 1.789 122.967 121.223 -0.075 0.000 2.278 149 L HA 0.497 4.834 4.340 -0.005 0.000 0.287 149 L C -0.050 176.789 176.870 -0.052 0.000 1.072 149 L CA -0.692 54.109 54.840 -0.065 0.000 0.819 149 L CB 1.099 43.115 42.059 -0.071 0.000 1.176 149 L HN -0.022 nan 8.230 nan 0.000 0.435 150 V N 1.930 121.816 119.914 -0.046 0.000 2.876 150 V HA 0.668 4.785 4.120 -0.005 0.000 0.312 150 V C -2.630 173.442 176.094 -0.037 0.000 1.085 150 V CA -2.410 59.867 62.300 -0.039 0.000 0.945 150 V CB 1.812 33.613 31.823 -0.038 0.000 1.017 150 V HN 0.466 nan 8.190 nan 0.000 0.428 151 P HA 0.359 nan 4.420 nan 0.000 0.269 151 P C -2.767 174.519 177.300 -0.023 0.000 1.215 151 P CA -0.999 62.090 63.100 -0.019 0.000 0.780 151 P CB -0.258 31.439 31.700 -0.006 0.000 0.898 152 P HA 0.087 nan 4.420 nan 0.000 0.268 152 P C 0.804 178.108 177.300 0.007 0.000 1.205 152 P CA 1.042 64.128 63.100 -0.024 0.000 0.771 152 P CB 0.199 31.911 31.700 0.019 0.000 0.858 153 G N 1.395 110.202 108.800 0.012 0.000 2.153 153 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.252 153 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.252 153 G C 0.282 175.211 174.900 0.048 0.000 0.994 153 G CA 0.386 45.518 45.100 0.053 0.000 0.698 153 G HN 0.790 nan 8.290 nan 0.000 0.521 154 S N -1.041 114.672 115.700 0.022 0.000 2.739 154 S HA 0.982 5.449 4.470 -0.005 0.000 0.306 154 S C 0.015 174.628 174.600 0.022 0.000 1.115 154 S CA 0.370 58.587 58.200 0.028 0.000 0.985 154 S CB 2.705 65.912 63.200 0.012 0.000 1.133 154 S HN 1.965 nan 8.310 nan 0.000 0.541 155 A N 0.023 122.868 122.820 0.041 0.000 2.527 155 A HA 0.859 5.176 4.320 -0.005 0.000 0.293 155 A C -0.670 176.916 177.584 0.002 0.000 1.117 155 A CA -0.494 51.568 52.037 0.041 0.000 0.723 155 A CB 1.485 20.569 19.000 0.140 0.000 1.313 155 A HN 2.028 nan 8.150 nan 0.000 0.411 156 V N -2.041 117.839 119.914 -0.057 0.000 2.686 156 V HA 0.907 5.024 4.120 -0.005 0.000 0.306 156 V C -0.178 175.722 176.094 -0.324 0.000 1.065 156 V CA -0.298 61.907 62.300 -0.159 0.000 0.894 156 V CB 1.018 32.772 31.823 -0.115 0.000 1.004 156 V HN 1.993 nan 8.190 nan 0.000 0.424 157 A N 4.439 126.909 122.820 -0.584 0.000 2.304 157 A HA 0.969 5.286 4.320 -0.005 0.000 0.323 157 A C -0.156 177.156 177.584 -0.453 0.000 1.195 157 A CA -0.169 51.338 52.037 -0.883 0.000 0.826 157 A CB 1.429 19.405 19.000 -1.706 0.000 1.184 157 A HN 2.323 nan 8.150 nan 0.000 0.496 158 V N -0.416 119.316 119.914 -0.304 0.000 2.962 158 V HA 0.682 4.798 4.120 -0.005 0.000 0.313 158 V C -0.906 175.165 176.094 -0.038 0.000 1.099 158 V CA -0.862 61.371 62.300 -0.112 0.000 0.971 158 V CB 2.114 33.944 31.823 0.012 0.000 1.028 158 V HN 0.732 nan 8.190 nan 0.000 0.430 159 D N 3.720 124.119 120.400 -0.002 0.000 2.500 159 D HA 0.152 4.789 4.640 -0.005 0.000 0.219 159 D C -0.331 176.017 176.300 0.080 0.000 1.137 159 D CA -0.409 53.608 54.000 0.029 0.000 0.946 159 D CB 0.280 41.070 40.800 -0.017 0.000 1.022 159 D HN 0.751 nan 8.370 nan 0.000 0.518 160 W N 5.544 126.798 121.300 -0.076 0.000 2.216 160 W HA 0.242 4.898 4.660 -0.006 0.000 0.326 160 W C -2.156 174.316 176.519 -0.079 0.000 1.319 160 W CA -1.719 55.579 57.345 -0.079 0.000 1.213 160 W CB 1.461 30.880 29.460 -0.068 0.000 1.171 160 W HN 0.332 nan 8.180 nan 0.000 0.557 161 P HA 0.278 nan 4.420 nan 0.000 0.228 161 P C 0.018 176.899 177.300 -0.699 0.000 1.873 161 P CA -0.026 62.187 63.100 -1.480 0.000 1.033 161 P CB 0.409 30.941 31.700 -1.945 0.000 1.707 162 R N 0.809 121.101 120.500 -0.347 0.000 2.140 162 R HA 0.234 4.571 4.340 -0.005 0.000 0.200 162 R C 0.798 177.015 176.300 -0.139 0.000 1.069 162 R CA 0.505 56.472 56.100 -0.221 0.000 1.088 162 R CB 0.395 30.602 30.300 -0.155 0.000 1.012 162 R HN 0.279 nan 8.270 nan 0.000 0.500 163 R N -1.007 119.444 120.500 -0.081 0.000 2.728 163 R HA 0.347 4.684 4.340 -0.005 0.000 0.274 163 R C -1.366 174.915 176.300 -0.033 0.000 1.032 163 R CA -0.865 55.202 56.100 -0.054 0.000 0.866 163 R CB 1.056 31.321 30.300 -0.059 0.000 1.263 163 R HN -0.213 nan 8.270 nan 0.000 0.475 164 V N 2.481 122.371 119.914 -0.040 0.000 2.649 164 V HA 0.189 4.306 4.120 -0.005 0.000 0.292 164 V C 0.993 177.035 176.094 -0.088 0.000 1.055 164 V CA -0.336 61.928 62.300 -0.061 0.000 1.023 164 V CB 1.233 33.022 31.823 -0.057 0.000 0.992 164 V HN 0.663 nan 8.190 nan 0.000 0.480 165 L N 4.179 125.319 121.223 -0.139 0.000 2.349 165 L HA 0.414 4.751 4.340 -0.005 0.000 0.200 165 L C 0.310 177.089 176.870 -0.151 0.000 1.064 165 L CA 0.725 55.478 54.840 -0.146 0.000 0.821 165 L CB 0.681 42.621 42.059 -0.197 0.000 1.027 165 L HN 0.493 nan 8.230 nan 0.000 0.476 166 V N -0.287 119.500 119.914 -0.212 0.000 3.167 166 V HA 0.414 4.531 4.120 -0.005 0.000 0.293 166 V C -1.616 174.378 176.094 -0.167 0.000 1.379 166 V CA -0.653 61.549 62.300 -0.163 0.000 1.019 166 V CB 2.609 34.346 31.823 -0.144 0.000 1.115 166 V HN 0.153 nan 8.190 nan 0.000 0.442 167 R N 3.788 124.235 120.500 -0.088 0.000 2.437 167 R HA 0.691 5.028 4.340 -0.005 0.000 0.310 167 R C -1.565 174.727 176.300 -0.013 0.000 0.955 167 R CA -0.751 55.313 56.100 -0.060 0.000 0.851 167 R CB 2.001 32.274 30.300 -0.045 0.000 1.161 167 R HN 0.501 nan 8.270 nan 0.000 0.446 168 L N 2.354 123.588 121.223 0.019 0.000 2.319 168 L HA 0.682 5.018 4.340 -0.005 0.000 0.281 168 L C -1.211 175.692 176.870 0.054 0.000 1.005 168 L CA -0.298 54.581 54.840 0.065 0.000 0.828 168 L CB 1.711 43.861 42.059 0.151 0.000 1.227 168 L HN 0.782 nan 8.230 nan 0.000 0.415 169 A N 6.158 129.004 122.820 0.043 0.000 2.356 169 A HA 0.824 5.140 4.320 -0.005 0.000 0.310 169 A C -1.418 176.189 177.584 0.039 0.000 1.075 169 A CA -0.536 51.522 52.037 0.035 0.000 0.746 169 A CB 1.023 20.034 19.000 0.019 0.000 1.221 169 A HN 0.705 nan 8.150 nan 0.000 0.443 170 L N 1.783 123.030 121.223 0.041 0.000 2.330 170 L HA 0.523 4.860 4.340 -0.005 0.000 0.271 170 L C -0.589 176.300 176.870 0.032 0.000 1.013 170 L CA -1.012 53.851 54.840 0.040 0.000 0.816 170 L CB 1.909 43.996 42.059 0.047 0.000 1.287 170 L HN 0.636 nan 8.230 nan 0.000 0.435 171 D N 0.000 120.417 120.400 0.028 0.000 6.856 171 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 171 D CA 0.000 54.014 54.000 0.024 0.000 0.868 171 D CB 0.000 40.812 40.800 0.020 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683