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 3k41_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTcDLVXXXX XXSEKQLALL KRLTPLFQKS FESTVGQSPD MYSYVFRVcR DATA SEQUENCE EAGQHSSGAG LVQIQKSNGK ETVVGRFNET QIFQGSNWIM LIYKGGDEYD DATA SEQUENCE NHcGREQRRA VVMIScNRHT LADNFNPVSE ERGMVQDcFY LFEMDSSLAc DATA SEQUENCE S 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.584 176.600 -0.027 0.000 0.988 4 K CA 0.000 56.340 56.287 0.088 0.000 0.838 4 K CB 0.000 32.510 32.500 0.016 0.000 1.064 5 T N -0.180 114.392 114.554 0.029 0.000 2.731 5 T HA 0.376 4.638 4.350 -0.147 0.000 0.300 5 T C -1.025 173.683 174.700 0.014 0.000 1.283 5 T CA -0.374 61.602 62.100 -0.207 0.000 1.005 5 T CB 1.366 70.135 68.868 -0.165 0.000 1.420 5 T HN 0.275 nan 8.240 nan 0.000 0.503 6 c N 2.822 121.359 118.600 -0.106 0.000 2.642 6 c HA 0.359 4.841 4.570 -0.147 0.000 0.420 6 c C -0.109 174.047 174.090 0.109 0.000 1.349 6 c CA -0.166 56.225 56.329 0.103 0.000 1.821 6 c CB -0.914 41.635 42.510 0.065 0.000 2.637 6 c HN 0.633 nan 8.230 nan 0.000 0.605 7 D N 3.417 123.895 120.400 0.130 0.000 2.425 7 D HA 0.452 5.004 4.640 -0.147 0.000 0.240 7 D C 0.007 176.348 176.300 0.068 0.000 1.080 7 D CA -0.082 53.962 54.000 0.075 0.000 0.836 7 D CB 1.236 42.065 40.800 0.049 0.000 1.125 7 D HN 0.388 nan 8.370 nan 0.000 0.525 8 L N 0.867 122.119 121.223 0.049 0.000 2.490 8 L HA 0.422 4.674 4.340 -0.147 0.000 0.245 8 L C 0.979 177.868 176.870 0.030 0.000 1.185 8 L CA -0.830 54.030 54.840 0.034 0.000 0.813 8 L CB 0.440 42.507 42.059 0.012 0.000 1.233 8 L HN 0.162 nan 8.230 nan 0.000 0.489 17 E N 3.496 123.696 120.200 0.001 0.000 2.077 17 E HA -0.094 4.168 4.350 -0.147 0.000 0.193 17 E C 1.467 178.064 176.600 -0.004 0.000 0.989 17 E CA 1.249 57.649 56.400 0.000 0.000 0.800 17 E CB -0.064 29.638 29.700 0.002 0.000 0.746 17 E HN 0.686 nan 8.360 nan 0.000 0.452 18 K N 0.728 121.124 120.400 -0.006 0.000 2.063 18 K HA -0.164 4.068 4.320 -0.147 0.000 0.208 18 K C 2.317 178.903 176.600 -0.023 0.000 1.048 18 K CA 1.206 57.486 56.287 -0.011 0.000 0.928 18 K CB -0.124 32.373 32.500 -0.006 0.000 0.713 18 K HN 0.168 nan 8.250 nan 0.000 0.442 19 Q N 0.637 120.415 119.800 -0.037 0.000 2.079 19 Q HA -0.090 4.162 4.340 -0.147 0.000 0.200 19 Q C 2.243 178.230 176.000 -0.021 0.000 0.974 19 Q CA 1.066 56.834 55.803 -0.059 0.000 0.840 19 Q CB -0.090 28.593 28.738 -0.090 0.000 0.898 19 Q HN 0.314 nan 8.270 nan 0.000 0.430 20 L N 0.110 121.329 121.223 -0.005 0.000 2.083 20 L HA -0.186 4.066 4.340 -0.147 0.000 0.209 20 L C 2.472 179.354 176.870 0.019 0.000 1.083 20 L CA 0.923 55.772 54.840 0.015 0.000 0.752 20 L CB -0.522 41.546 42.059 0.015 0.000 0.899 20 L HN 0.217 nan 8.230 nan 0.000 0.433 21 A N -0.050 122.773 122.820 0.005 0.000 1.930 21 A HA -0.150 4.081 4.320 -0.147 0.000 0.217 21 A C 2.237 179.823 177.584 0.003 0.000 1.175 21 A CA 1.262 53.300 52.037 0.001 0.000 0.627 21 A CB -0.586 18.411 19.000 -0.006 0.000 0.815 21 A HN 0.347 nan 8.150 nan 0.000 0.443 22 L N -0.640 120.584 121.223 0.002 0.000 2.046 22 L HA -0.173 4.078 4.340 -0.147 0.000 0.208 22 L C 2.575 179.468 176.870 0.039 0.000 1.077 22 L CA 1.013 55.858 54.840 0.009 0.000 0.747 22 L CB -0.508 41.549 42.059 -0.003 0.000 0.896 22 L HN 0.386 nan 8.230 nan 0.000 0.432 23 L N -0.233 121.028 121.223 0.063 0.000 2.042 23 L HA -0.248 4.003 4.340 -0.147 0.000 0.210 23 L C 2.699 179.650 176.870 0.135 0.000 1.076 23 L CA 1.173 56.100 54.840 0.145 0.000 0.749 23 L CB -0.477 41.672 42.059 0.150 0.000 0.893 23 L HN 0.206 nan 8.230 nan 0.000 0.432 24 K N 0.799 121.236 120.400 0.061 0.000 2.063 24 K HA -0.234 3.998 4.320 -0.147 0.000 0.208 24 K C 2.189 178.742 176.600 -0.078 0.000 1.048 24 K CA 1.538 57.822 56.287 -0.004 0.000 0.928 24 K CB -0.294 32.203 32.500 -0.004 0.000 0.713 24 K HN 0.043 nan 8.250 nan 0.000 0.442 25 R N 0.052 120.526 120.500 -0.044 0.000 2.152 25 R HA -0.043 4.209 4.340 -0.147 0.000 0.232 25 R C 1.543 177.788 176.300 -0.090 0.000 1.117 25 R CA 1.293 57.358 56.100 -0.058 0.000 0.981 25 R CB -0.122 30.163 30.300 -0.025 0.000 0.870 25 R HN 0.275 nan 8.270 nan 0.000 0.451 26 L N -0.249 120.923 121.223 -0.086 0.000 2.592 26 L HA 0.050 4.302 4.340 -0.147 0.000 0.227 26 L C 1.712 178.293 176.870 -0.481 0.000 1.127 26 L CA 0.176 54.959 54.840 -0.096 0.000 0.884 26 L CB -0.034 42.102 42.059 0.127 0.000 1.065 26 L HN 0.153 nan 8.230 nan 0.000 0.457 27 T N 1.236 115.283 114.554 -0.845 0.000 2.680 27 T HA -0.149 4.113 4.350 -0.147 0.000 0.268 27 T C -0.443 173.705 174.700 -0.920 0.000 1.033 27 T CA 1.842 63.022 62.100 -1.533 0.000 1.152 27 T CB -1.108 67.319 68.868 -0.736 0.000 0.859 27 T HN 0.340 nan 8.240 nan 0.000 0.452 28 P HA 0.032 nan 4.420 nan 0.000 0.228 28 P C 1.204 178.430 177.300 -0.124 0.000 1.151 28 P CA 0.871 63.840 63.100 -0.218 0.000 0.770 28 P CB -0.265 31.359 31.700 -0.126 0.000 0.786 29 L N -2.795 118.366 121.223 -0.103 0.000 2.477 29 L HA 0.060 4.312 4.340 -0.147 0.000 0.220 29 L C 2.372 179.327 176.870 0.142 0.000 1.106 29 L CA 0.231 55.125 54.840 0.089 0.000 0.851 29 L CB -0.840 41.337 42.059 0.197 0.000 0.994 29 L HN -0.176 nan 8.230 nan 0.000 0.462 30 F N 1.140 121.036 119.950 -0.090 0.000 2.087 30 F HA -0.258 4.179 4.527 -0.151 0.000 0.299 30 F C 2.626 178.311 175.800 -0.192 0.000 1.100 30 F CA 1.128 59.036 58.000 -0.154 0.000 1.226 30 F CB -0.975 37.943 39.000 -0.136 0.000 0.983 30 F HN 0.199 nan 8.300 nan 0.000 0.479 31 Q N 0.616 120.440 119.800 0.040 0.000 2.488 31 Q HA -0.030 4.222 4.340 -0.147 0.000 0.211 31 Q C 0.617 176.523 176.000 -0.156 0.000 0.967 31 Q CA 0.564 56.331 55.803 -0.060 0.000 0.926 31 Q CB -0.193 28.517 28.738 -0.047 0.000 0.992 31 Q HN 0.409 nan 8.270 nan 0.000 0.506 32 K N 0.197 120.457 120.400 -0.234 0.000 2.098 32 K HA 0.373 4.605 4.320 -0.147 0.000 0.244 32 K C -0.164 176.031 176.600 -0.674 0.000 1.014 32 K CA -0.237 55.773 56.287 -0.463 0.000 0.917 32 K CB 1.060 33.194 32.500 -0.611 0.000 1.072 32 K HN -0.183 nan 8.250 nan 0.000 0.477 33 S N 1.228 116.449 115.700 -0.799 0.000 2.614 33 S HA 0.566 4.948 4.470 -0.147 0.000 0.288 33 S C -1.638 172.520 174.600 -0.738 0.000 1.137 33 S CA -0.807 56.999 58.200 -0.657 0.000 0.992 33 S CB 0.286 63.298 63.200 -0.314 0.000 1.026 33 S HN 0.366 nan 8.310 nan 0.000 0.486 34 F N 2.725 122.577 119.950 -0.163 0.000 2.458 34 F HA 0.663 5.104 4.527 -0.144 0.000 0.336 34 F C 0.287 176.105 175.800 0.029 0.000 1.114 34 F CA -0.756 57.198 58.000 -0.076 0.000 0.987 34 F CB 1.742 40.626 39.000 -0.193 0.000 1.130 34 F HN 0.601 nan 8.300 nan 0.000 0.458 35 E N 1.453 121.889 120.200 0.393 0.000 2.288 35 E HA 0.713 4.975 4.350 -0.147 0.000 0.268 35 E C -1.431 175.478 176.600 0.515 0.000 0.885 35 E CA -0.669 55.982 56.400 0.418 0.000 0.767 35 E CB 2.214 32.052 29.700 0.231 0.000 1.220 35 E HN 0.415 nan 8.360 nan 0.000 0.427 36 S N 2.273 118.270 115.700 0.494 0.000 2.616 36 S HA 0.381 4.763 4.470 -0.147 0.000 0.276 36 S C -1.385 173.404 174.600 0.315 0.000 1.159 36 S CA -0.613 57.793 58.200 0.343 0.000 1.000 36 S CB 0.907 64.234 63.200 0.213 0.000 1.117 36 S HN 0.507 nan 8.310 nan 0.000 0.464 37 T N 4.358 119.044 114.554 0.220 0.000 2.845 37 T HA 0.709 4.970 4.350 -0.147 0.000 0.288 37 T C -0.018 174.785 174.700 0.172 0.000 0.980 37 T CA -0.288 61.924 62.100 0.187 0.000 1.071 37 T CB 1.032 69.973 68.868 0.122 0.000 0.941 37 T HN 1.077 nan 8.240 nan 0.000 0.487 38 V N -0.304 119.730 119.914 0.199 0.000 3.206 38 V HA 1.043 5.075 4.120 -0.147 0.000 0.305 38 V C 0.057 176.233 176.094 0.136 0.000 1.257 38 V CA -0.315 62.085 62.300 0.166 0.000 1.057 38 V CB 1.127 33.071 31.823 0.203 0.000 1.075 38 V HN 1.351 nan 8.190 nan 0.000 0.443 39 G N 0.818 109.673 108.800 0.092 0.000 2.795 39 G HA2 0.139 4.011 3.960 -0.147 0.000 0.664 39 G HA3 0.139 4.011 3.960 -0.147 0.000 0.664 39 G C -1.119 173.776 174.900 -0.009 0.000 1.381 39 G CA -0.102 45.025 45.100 0.046 0.000 0.853 39 G HN 1.225 nan 8.290 nan 0.000 0.545 40 Q N 0.008 119.787 119.800 -0.035 0.000 2.330 40 Q HA 0.603 4.854 4.340 -0.147 0.000 0.269 40 Q C 0.292 176.243 176.000 -0.081 0.000 1.022 40 Q CA -0.647 55.130 55.803 -0.044 0.000 0.796 40 Q CB 1.814 30.538 28.738 -0.023 0.000 1.271 40 Q HN 0.736 nan 8.270 nan 0.000 0.450 41 S N 3.761 119.409 115.700 -0.087 0.000 2.559 41 S HA 0.023 4.404 4.470 -0.147 0.000 0.282 41 S C -1.214 173.344 174.600 -0.071 0.000 1.336 41 S CA -0.413 57.725 58.200 -0.102 0.000 1.037 41 S CB 0.145 63.301 63.200 -0.073 0.000 0.853 41 S HN 0.478 nan 8.310 nan 0.000 0.523 42 P HA 0.083 nan 4.420 nan 0.000 0.258 42 P C -0.498 176.696 177.300 -0.176 0.000 1.319 42 P CA 0.440 63.485 63.100 -0.092 0.000 0.785 42 P CB 0.058 31.731 31.700 -0.045 0.000 1.252 43 D N -0.149 120.116 120.400 -0.225 0.000 2.670 43 D HA 0.135 4.687 4.640 -0.147 0.000 0.255 43 D C 0.255 176.180 176.300 -0.625 0.000 1.286 43 D CA -0.151 53.599 54.000 -0.416 0.000 0.830 43 D CB 0.310 41.028 40.800 -0.136 0.000 1.065 43 D HN 0.264 nan 8.370 nan 0.000 0.486 44 M N 1.269 120.571 119.600 -0.497 0.000 2.120 44 M HA 0.205 4.597 4.480 -0.147 0.000 0.354 44 M C -1.481 174.554 176.300 -0.441 0.000 1.287 44 M CA -0.097 55.007 55.300 -0.327 0.000 1.103 44 M CB 0.406 32.914 32.600 -0.152 0.000 1.623 44 M HN -0.162 nan 8.290 nan 0.000 0.471 45 Y N 1.924 122.226 120.300 0.004 0.000 2.485 45 Y HA 0.486 4.948 4.550 -0.147 0.000 0.345 45 Y C -0.037 175.795 175.900 -0.114 0.000 0.998 45 Y CA -0.964 57.068 58.100 -0.113 0.000 1.059 45 Y CB 2.188 40.505 38.460 -0.238 0.000 1.234 45 Y HN 0.579 nan 8.280 nan 0.000 0.461 46 S N 2.210 117.910 115.700 -0.000 0.000 2.498 46 S HA 0.583 4.965 4.470 -0.147 0.000 0.317 46 S C -1.696 172.880 174.600 -0.039 0.000 1.090 46 S CA -0.449 57.783 58.200 0.053 0.000 1.089 46 S CB -0.033 63.212 63.200 0.075 0.000 0.997 46 S HN 0.474 nan 8.310 nan 0.000 0.470 47 Y N 3.095 123.572 120.300 0.295 0.000 2.330 47 Y HA 0.546 5.009 4.550 -0.145 0.000 0.336 47 Y C 0.059 176.200 175.900 0.401 0.000 1.036 47 Y CA -0.769 57.543 58.100 0.353 0.000 1.125 47 Y CB 1.623 40.373 38.460 0.484 0.000 1.194 47 Y HN 0.367 nan 8.280 nan 0.000 0.469 48 V N 5.354 125.490 119.914 0.370 0.000 2.409 48 V HA 0.342 4.374 4.120 -0.147 0.000 0.291 48 V C -0.981 175.205 176.094 0.153 0.000 1.020 48 V CA -0.883 61.546 62.300 0.216 0.000 0.848 48 V CB 1.232 33.118 31.823 0.105 0.000 0.990 48 V HN 0.556 nan 8.190 nan 0.000 0.430 49 F N 6.031 125.838 119.950 -0.237 0.000 2.540 49 F HA 0.812 5.248 4.527 -0.152 0.000 0.317 49 F C -0.282 175.447 175.800 -0.118 0.000 1.104 49 F CA -0.861 56.946 58.000 -0.321 0.000 0.913 49 F CB 1.549 39.964 39.000 -0.975 0.000 1.170 49 F HN 0.400 nan 8.300 nan 0.000 0.450 50 R N 3.856 124.002 120.500 -0.591 0.000 2.771 50 R HA 0.657 4.909 4.340 -0.147 0.000 0.274 50 R C -1.783 174.148 176.300 -0.614 0.000 0.987 50 R CA -1.311 54.414 56.100 -0.626 0.000 0.908 50 R CB 2.483 32.575 30.300 -0.346 0.000 1.213 50 R HN 0.466 nan 8.270 nan 0.000 0.468 51 V N 1.909 121.568 119.914 -0.424 0.000 2.334 51 V HA 0.070 4.101 4.120 -0.147 0.000 0.267 51 V C 0.465 176.329 176.094 -0.383 0.000 1.040 51 V CA -0.442 61.772 62.300 -0.143 0.000 0.866 51 V CB 0.778 32.675 31.823 0.123 0.000 1.019 51 V HN 1.058 nan 8.190 nan 0.000 0.468 52 c N 4.370 122.700 118.600 -0.450 0.000 4.358 52 c HA -0.132 4.349 4.570 -0.147 0.000 0.287 52 c C 0.867 174.061 174.090 -1.492 0.000 1.414 52 c CA 0.444 56.166 56.329 -1.012 0.000 1.949 52 c CB -2.529 39.243 42.510 -1.230 0.000 1.274 52 c HN 0.876 nan 8.230 nan 0.000 0.793 53 R N 0.039 119.827 120.500 -1.187 0.000 2.771 53 R HA 0.523 4.775 4.340 -0.147 0.000 0.274 53 R C -0.299 175.740 176.300 -0.435 0.000 0.987 53 R CA -0.789 54.791 56.100 -0.865 0.000 0.908 53 R CB 0.801 30.823 30.300 -0.464 0.000 1.213 53 R HN 0.315 nan 8.270 nan 0.000 0.468 54 E N 1.110 121.262 120.200 -0.081 0.000 2.498 54 E HA 0.052 4.313 4.350 -0.147 0.000 0.252 54 E C 0.211 176.811 176.600 -0.000 0.000 1.025 54 E CA 0.436 56.912 56.400 0.127 0.000 0.938 54 E CB 0.674 30.425 29.700 0.085 0.000 0.947 54 E HN 0.635 nan 8.360 nan 0.000 0.478 55 A N 3.993 126.828 122.820 0.024 0.000 2.169 55 A HA 0.336 4.568 4.320 -0.147 0.000 0.210 55 A C 1.095 178.679 177.584 0.000 0.000 1.168 55 A CA 0.552 52.581 52.037 -0.013 0.000 0.813 55 A CB 0.087 19.094 19.000 0.012 0.000 0.861 55 A HN 0.613 nan 8.150 nan 0.000 0.481 56 G N -1.851 106.956 108.800 0.012 0.000 2.537 56 G HA2 0.442 4.314 3.960 -0.147 0.000 0.297 56 G HA3 0.442 4.314 3.960 -0.147 0.000 0.297 56 G C 0.176 175.058 174.900 -0.031 0.000 1.310 56 G CA -0.176 44.932 45.100 0.014 0.000 1.027 56 G HN 0.062 nan 8.290 nan 0.000 0.505 57 Q N -0.894 118.856 119.800 -0.082 0.000 2.247 57 Q HA 0.092 4.343 4.340 -0.147 0.000 0.211 57 Q C 0.548 176.294 176.000 -0.423 0.000 0.861 57 Q CA 0.211 55.863 55.803 -0.250 0.000 0.949 57 Q CB 0.591 29.134 28.738 -0.326 0.000 1.115 57 Q HN 0.672 nan 8.270 nan 0.000 0.507 58 H N -0.157 118.899 119.070 -0.024 0.000 2.528 58 H HA 0.243 4.710 4.556 -0.148 0.000 0.282 58 H C 0.165 175.474 175.328 -0.033 0.000 1.097 58 H CA -0.236 55.796 56.048 -0.027 0.000 1.121 58 H CB 0.792 30.537 29.762 -0.029 0.000 1.590 58 H HN 0.017 nan 8.280 nan 0.000 0.553 59 S N 0.459 116.173 115.700 0.024 0.000 3.533 59 S HA -0.209 4.173 4.470 -0.147 0.000 0.347 59 S C 1.625 176.219 174.600 -0.011 0.000 1.101 59 S CA 1.005 59.208 58.200 0.005 0.000 1.009 59 S CB -1.335 61.865 63.200 -0.000 0.000 0.916 59 S HN 0.538 nan 8.310 nan 0.000 0.496 60 S N 0.003 115.696 115.700 -0.011 0.000 2.593 60 S HA 0.392 4.774 4.470 -0.147 0.000 0.217 60 S C 1.488 175.986 174.600 -0.171 0.000 0.966 60 S CA 1.120 59.280 58.200 -0.066 0.000 0.914 60 S CB -0.306 62.869 63.200 -0.041 0.000 0.776 60 S HN 1.920 nan 8.310 nan 0.000 0.523 61 G N 0.782 109.459 108.800 -0.204 0.000 2.149 61 G HA2 -0.147 3.725 3.960 -0.147 0.000 0.235 61 G HA3 -0.147 3.725 3.960 -0.147 0.000 0.235 61 G C 0.075 174.630 174.900 -0.575 0.000 1.018 61 G CA 0.022 44.802 45.100 -0.534 0.000 0.728 61 G HN 0.983 nan 8.290 nan 0.000 0.508 62 A N -0.189 122.516 122.820 -0.192 0.000 2.450 62 A HA 0.687 4.919 4.320 -0.147 0.000 0.255 62 A C 1.543 179.135 177.584 0.013 0.000 1.096 62 A CA 1.170 53.139 52.037 -0.113 0.000 0.778 62 A CB 0.810 19.788 19.000 -0.035 0.000 1.031 62 A HN 1.495 nan 8.150 nan 0.000 0.494 63 G N 1.020 109.763 108.800 -0.095 0.000 2.719 63 G HA2 0.411 4.282 3.960 -0.147 0.000 0.211 63 G HA3 0.411 4.282 3.960 -0.147 0.000 0.211 63 G C 0.097 175.118 174.900 0.201 0.000 1.140 63 G CA 0.265 45.294 45.100 -0.118 0.000 0.790 63 G HN 0.672 nan 8.290 nan 0.000 0.529 64 L N 1.045 122.369 121.223 0.169 0.000 2.543 64 L HA 0.560 4.812 4.340 -0.147 0.000 0.265 64 L C -1.135 175.792 176.870 0.094 0.000 0.945 64 L CA -1.039 53.916 54.840 0.191 0.000 0.869 64 L CB 2.353 44.518 42.059 0.176 0.000 1.294 64 L HN 0.000 nan 8.230 nan 0.000 0.405 65 V N 1.388 121.364 119.914 0.102 0.000 2.914 65 V HA 0.622 4.654 4.120 -0.147 0.000 0.314 65 V C -1.057 175.070 176.094 0.056 0.000 1.084 65 V CA -0.606 61.724 62.300 0.050 0.000 0.963 65 V CB 1.818 33.661 31.823 0.034 0.000 1.025 65 V HN 0.895 nan 8.190 nan 0.000 0.432 66 Q N 2.655 122.411 119.800 -0.073 0.000 2.333 66 Q HA 0.633 4.885 4.340 -0.147 0.000 0.265 66 Q C -1.536 174.361 176.000 -0.172 0.000 0.989 66 Q CA -0.685 54.938 55.803 -0.300 0.000 0.842 66 Q CB 1.794 30.280 28.738 -0.420 0.000 1.262 66 Q HN 0.886 nan 8.270 nan 0.000 0.451 67 I N 3.608 124.103 120.570 -0.125 0.000 2.339 67 I HA 0.144 4.225 4.170 -0.147 0.000 0.290 67 I C -0.247 175.933 176.117 0.104 0.000 0.994 67 I CA -0.816 60.487 61.300 0.006 0.000 1.191 67 I CB 1.713 39.725 38.000 0.020 0.000 1.343 67 I HN 0.587 nan 8.210 nan 0.000 0.458 68 Q N 6.452 126.343 119.800 0.151 0.000 2.286 68 Q HA 0.083 4.335 4.340 -0.147 0.000 0.265 68 Q C 0.565 176.590 176.000 0.043 0.000 1.080 68 Q CA 0.405 56.305 55.803 0.161 0.000 0.906 68 Q CB 0.791 29.621 28.738 0.155 0.000 1.227 68 Q HN 0.436 nan 8.270 nan 0.000 0.409 69 K N 1.778 122.172 120.400 -0.010 0.000 2.280 69 K HA -0.138 4.094 4.320 -0.147 0.000 0.202 69 K C 1.608 178.198 176.600 -0.016 0.000 1.047 69 K CA 1.307 57.587 56.287 -0.012 0.000 0.942 69 K CB 0.113 32.598 32.500 -0.025 0.000 0.739 69 K HN 0.770 nan 8.250 nan 0.000 0.457 70 S N 1.467 117.148 115.700 -0.031 0.000 2.383 70 S HA -0.165 4.217 4.470 -0.147 0.000 0.227 70 S C 1.372 175.971 174.600 -0.002 0.000 1.026 70 S CA 1.358 59.546 58.200 -0.021 0.000 0.981 70 S CB -0.430 62.751 63.200 -0.031 0.000 0.818 70 S HN 0.570 nan 8.310 nan 0.000 0.472 71 N N -1.213 117.493 118.700 0.010 0.000 2.118 71 N HA 0.352 5.004 4.740 -0.147 0.000 0.226 71 N C 1.019 176.544 175.510 0.026 0.000 1.305 71 N CA 0.041 53.101 53.050 0.018 0.000 0.890 71 N CB 0.667 39.167 38.487 0.021 0.000 1.118 71 N HN 0.519 nan 8.380 nan 0.000 0.511 72 G N 2.033 110.851 108.800 0.029 0.000 2.155 72 G HA2 -0.384 3.488 3.960 -0.147 0.000 0.257 72 G HA3 -0.384 3.488 3.960 -0.147 0.000 0.257 72 G C -0.061 174.867 174.900 0.047 0.000 0.983 72 G CA 0.541 45.662 45.100 0.035 0.000 0.676 72 G HN 0.587 nan 8.290 nan 0.000 0.528 73 K N 0.811 121.241 120.400 0.050 0.000 2.412 73 K HA 0.338 4.570 4.320 -0.147 0.000 0.281 73 K C 0.173 176.804 176.600 0.051 0.000 1.027 73 K CA -0.045 56.274 56.287 0.052 0.000 0.989 73 K CB 0.329 32.859 32.500 0.050 0.000 0.935 73 K HN 0.369 nan 8.250 nan 0.000 0.475 74 E N 2.802 123.033 120.200 0.052 0.000 2.175 74 E HA 0.185 4.446 4.350 -0.147 0.000 0.278 74 E C -1.340 175.259 176.600 -0.001 0.000 0.969 74 E CA -0.645 55.780 56.400 0.041 0.000 0.796 74 E CB 1.471 31.232 29.700 0.101 0.000 1.104 74 E HN 0.544 nan 8.360 nan 0.000 0.395 75 T N 3.161 117.696 114.554 -0.032 0.000 2.812 75 T HA 0.261 4.523 4.350 -0.147 0.000 0.282 75 T C -0.665 173.986 174.700 -0.081 0.000 0.990 75 T CA -0.602 61.457 62.100 -0.068 0.000 0.960 75 T CB 1.314 70.124 68.868 -0.097 0.000 0.948 75 T HN 0.230 nan 8.240 nan 0.000 0.438 76 V N 4.465 124.333 119.914 -0.077 0.000 2.455 76 V HA 0.098 4.129 4.120 -0.147 0.000 0.273 76 V C 1.263 177.293 176.094 -0.105 0.000 1.045 76 V CA 0.005 62.263 62.300 -0.070 0.000 0.976 76 V CB 1.114 32.898 31.823 -0.065 0.000 0.993 76 V HN 0.846 nan 8.190 nan 0.000 0.475 77 V N 3.945 123.800 119.914 -0.099 0.000 2.725 77 V HA 0.351 4.383 4.120 -0.147 0.000 0.247 77 V C 1.063 177.162 176.094 0.008 0.000 1.058 77 V CA 1.407 63.617 62.300 -0.150 0.000 1.080 77 V CB 0.023 31.722 31.823 -0.207 0.000 0.713 77 V HN 0.970 nan 8.190 nan 0.000 0.465 78 G N -0.340 108.492 108.800 0.053 0.000 2.703 78 G HA2 0.597 4.469 3.960 -0.147 0.000 0.294 78 G HA3 0.597 4.469 3.960 -0.147 0.000 0.294 78 G C -1.385 173.491 174.900 -0.039 0.000 1.451 78 G CA -0.846 44.318 45.100 0.108 0.000 0.869 78 G HN 0.056 nan 8.290 nan 0.000 0.516 79 R N 0.604 121.036 120.500 -0.113 0.000 2.445 79 R HA 0.332 4.584 4.340 -0.147 0.000 0.308 79 R C 0.647 176.698 176.300 -0.416 0.000 0.961 79 R CA -0.887 55.015 56.100 -0.330 0.000 0.862 79 R CB 1.351 31.472 30.300 -0.298 0.000 1.144 79 R HN 0.619 nan 8.270 nan 0.000 0.447 80 F N 0.558 120.171 119.950 -0.561 0.000 2.771 80 F HA 0.067 4.506 4.527 -0.148 0.000 0.299 80 F C 1.208 176.906 175.800 -0.170 0.000 1.177 80 F CA 0.099 57.801 58.000 -0.497 0.000 1.450 80 F CB -0.425 38.252 39.000 -0.539 0.000 1.114 80 F HN 0.430 nan 8.300 nan 0.000 0.587 81 N N 0.961 119.435 118.700 -0.377 0.000 2.309 81 N HA -0.113 4.539 4.740 -0.147 0.000 0.182 81 N C -0.278 175.197 175.510 -0.057 0.000 1.018 81 N CA 0.960 53.871 53.050 -0.232 0.000 0.876 81 N CB -0.045 38.268 38.487 -0.290 0.000 0.972 81 N HN 0.522 nan 8.380 nan 0.000 0.434 82 E N -0.367 119.827 120.200 -0.011 0.000 2.873 82 E HA 0.228 4.490 4.350 -0.147 0.000 0.232 82 E C -1.189 175.510 176.600 0.165 0.000 1.123 82 E CA -0.271 56.168 56.400 0.064 0.000 0.809 82 E CB 1.230 30.959 29.700 0.049 0.000 1.366 82 E HN 0.019 nan 8.360 nan 0.000 0.400 83 T N 1.718 116.382 114.554 0.183 0.000 2.895 83 T HA 0.405 4.667 4.350 -0.147 0.000 0.283 83 T C -0.286 174.477 174.700 0.104 0.000 1.014 83 T CA -0.635 61.608 62.100 0.239 0.000 1.037 83 T CB 1.488 70.532 68.868 0.293 0.000 1.006 83 T HN 0.235 nan 8.240 nan 0.000 0.468 84 Q N 1.480 121.315 119.800 0.058 0.000 2.372 84 Q HA 0.737 4.989 4.340 -0.147 0.000 0.273 84 Q C -1.323 174.536 176.000 -0.236 0.000 1.078 84 Q CA -0.731 55.012 55.803 -0.101 0.000 0.806 84 Q CB 3.154 31.921 28.738 0.048 0.000 1.332 84 Q HN 0.591 nan 8.270 nan 0.000 0.435 85 I N 1.720 121.939 120.570 -0.585 0.000 2.692 85 I HA 0.553 4.635 4.170 -0.147 0.000 0.293 85 I C -1.913 173.739 176.117 -0.774 0.000 1.200 85 I CA -0.710 60.325 61.300 -0.442 0.000 1.036 85 I CB 1.377 39.285 38.000 -0.152 0.000 1.258 85 I HN 0.566 nan 8.210 nan 0.000 0.421 86 F N 4.997 125.008 119.950 0.103 0.000 2.576 86 F HA 0.501 4.922 4.527 -0.176 0.000 0.313 86 F C -0.369 175.480 175.800 0.083 0.000 1.078 86 F CA -0.585 57.475 58.000 0.100 0.000 0.921 86 F CB 1.829 40.921 39.000 0.154 0.000 1.232 86 F HN 0.328 nan 8.300 nan 0.000 0.459 87 Q N 1.646 121.519 119.800 0.122 0.000 2.341 87 Q HA 0.622 4.874 4.340 -0.147 0.000 0.268 87 Q C -0.369 175.378 176.000 -0.422 0.000 1.013 87 Q CA -0.517 55.221 55.803 -0.108 0.000 0.798 87 Q CB 1.744 30.432 28.738 -0.083 0.000 1.253 87 Q HN 0.959 nan 8.270 nan 0.000 0.457 88 G N 1.319 109.474 108.800 -1.075 0.000 2.532 88 G HA2 0.190 4.062 3.960 -0.147 0.000 0.291 88 G HA3 0.190 4.062 3.960 -0.147 0.000 0.291 88 G C 0.453 174.835 174.900 -0.862 0.000 1.349 88 G CA -0.321 43.872 45.100 -1.511 0.000 1.038 88 G HN 0.677 nan 8.290 nan 0.000 0.518 89 S N -0.132 115.181 115.700 -0.644 0.000 2.356 89 S HA -0.092 4.290 4.470 -0.147 0.000 0.223 89 S C 1.372 175.805 174.600 -0.277 0.000 1.032 89 S CA 1.046 59.047 58.200 -0.331 0.000 1.005 89 S CB -0.094 62.992 63.200 -0.189 0.000 0.867 89 S HN 0.558 nan 8.310 nan 0.000 0.449 90 N N 0.190 118.708 118.700 -0.305 0.000 2.377 90 N HA 0.185 4.836 4.740 -0.147 0.000 0.259 90 N C -1.040 174.499 175.510 0.049 0.000 1.332 90 N CA -0.092 52.900 53.050 -0.096 0.000 0.877 90 N CB 0.893 39.383 38.487 0.005 0.000 1.299 90 N HN 0.581 nan 8.380 nan 0.000 0.501 91 W N -0.160 121.147 121.300 0.011 0.000 3.146 91 W HA 0.570 5.247 4.660 0.028 0.000 0.319 91 W C -1.937 174.601 176.519 0.032 0.000 1.258 91 W CA -0.690 56.665 57.345 0.017 0.000 1.189 91 W CB 0.579 30.047 29.460 0.013 0.000 1.412 91 W HN -0.348 nan 8.180 nan 0.000 0.567 92 I N 3.041 123.905 120.570 0.489 0.000 2.498 92 I HA 0.336 4.418 4.170 -0.147 0.000 0.290 92 I C -0.348 176.030 176.117 0.435 0.000 1.032 92 I CA -1.071 60.458 61.300 0.383 0.000 1.073 92 I CB 2.399 40.510 38.000 0.185 0.000 1.251 92 I HN 0.389 nan 8.210 nan 0.000 0.426 93 M N 7.384 127.275 119.600 0.485 0.000 2.088 93 M HA 0.469 4.861 4.480 -0.147 0.000 0.346 93 M C -1.855 174.584 176.300 0.231 0.000 1.111 93 M CA -0.749 54.744 55.300 0.321 0.000 1.017 93 M CB 1.350 34.173 32.600 0.373 0.000 1.568 93 M HN 0.484 nan 8.290 nan 0.000 0.445 94 L N 7.254 128.532 121.223 0.092 0.000 2.313 94 L HA 0.666 4.918 4.340 -0.147 0.000 0.283 94 L C -1.525 175.292 176.870 -0.088 0.000 1.013 94 L CA -0.196 54.632 54.840 -0.019 0.000 0.816 94 L CB 1.416 43.427 42.059 -0.079 0.000 1.236 94 L HN 0.718 nan 8.230 nan 0.000 0.419 95 I N 5.232 125.773 120.570 -0.049 0.000 2.465 95 I HA 0.333 4.415 4.170 -0.147 0.000 0.291 95 I C -1.328 174.840 176.117 0.086 0.000 1.014 95 I CA -0.706 60.603 61.300 0.015 0.000 1.093 95 I CB 1.642 39.725 38.000 0.139 0.000 1.267 95 I HN 0.431 nan 8.210 nan 0.000 0.431 96 Y N 5.311 125.696 120.300 0.141 0.000 2.326 96 Y HA 0.492 4.957 4.550 -0.142 0.000 0.331 96 Y C 0.072 176.040 175.900 0.113 0.000 0.962 96 Y CA -1.219 56.957 58.100 0.126 0.000 1.167 96 Y CB 1.376 39.919 38.460 0.138 0.000 1.148 96 Y HN 0.415 nan 8.280 nan 0.000 0.463 97 K N 0.318 120.865 120.400 0.244 0.000 2.416 97 K HA 0.685 4.917 4.320 -0.147 0.000 0.244 97 K C 0.605 177.264 176.600 0.099 0.000 1.044 97 K CA -0.500 55.885 56.287 0.164 0.000 0.972 97 K CB 1.053 33.633 32.500 0.134 0.000 1.286 97 K HN 0.725 nan 8.250 nan 0.000 0.500 98 G N -0.116 108.725 108.800 0.069 0.000 2.136 98 G HA2 -0.214 3.658 3.960 -0.147 0.000 0.242 98 G HA3 -0.214 3.658 3.960 -0.147 0.000 0.242 98 G C 0.398 175.293 174.900 -0.007 0.000 0.989 98 G CA -0.017 45.094 45.100 0.018 0.000 0.682 98 G HN 0.788 nan 8.290 nan 0.000 0.522 99 G N -0.734 108.074 108.800 0.015 0.000 2.611 99 G HA2 0.463 4.335 3.960 -0.147 0.000 0.273 99 G HA3 0.463 4.335 3.960 -0.147 0.000 0.273 99 G C -0.080 174.791 174.900 -0.049 0.000 1.305 99 G CA -0.004 45.081 45.100 -0.025 0.000 1.010 99 G HN 0.222 nan 8.290 nan 0.000 0.509 100 D N 0.407 120.757 120.400 -0.083 0.000 2.423 100 D HA 0.136 4.687 4.640 -0.147 0.000 0.238 100 D C 0.644 176.882 176.300 -0.104 0.000 1.142 100 D CA 0.531 54.480 54.000 -0.085 0.000 0.884 100 D CB 0.769 41.512 40.800 -0.095 0.000 1.199 100 D HN 0.343 nan 8.370 nan 0.000 0.438 101 E N 0.797 120.967 120.200 -0.049 0.000 2.383 101 E HA 0.080 4.341 4.350 -0.147 0.000 0.264 101 E C -0.321 176.280 176.600 0.003 0.000 1.050 101 E CA -0.233 56.166 56.400 -0.002 0.000 0.896 101 E CB 0.493 30.222 29.700 0.049 0.000 0.982 101 E HN 0.322 nan 8.360 nan 0.000 0.424 102 Y N 1.329 121.679 120.300 0.083 0.000 2.379 102 Y HA -0.045 4.416 4.550 -0.148 0.000 0.337 102 Y C 1.256 177.207 175.900 0.086 0.000 1.238 102 Y CA 0.249 58.408 58.100 0.098 0.000 1.405 102 Y CB 0.572 39.104 38.460 0.121 0.000 1.310 102 Y HN 0.542 nan 8.280 nan 0.000 0.569 103 D N -0.148 120.415 120.400 0.273 0.000 2.301 103 D HA -0.036 4.516 4.640 -0.147 0.000 0.206 103 D C 0.688 177.074 176.300 0.143 0.000 0.979 103 D CA 0.954 55.053 54.000 0.165 0.000 0.874 103 D CB 0.347 41.223 40.800 0.127 0.000 0.968 103 D HN 0.581 nan 8.370 nan 0.000 0.510 104 N N -0.889 117.920 118.700 0.182 0.000 2.428 104 N HA -0.005 4.647 4.740 -0.147 0.000 0.249 104 N C 0.149 175.638 175.510 -0.034 0.000 1.092 104 N CA 0.011 53.092 53.050 0.050 0.000 0.833 104 N CB 0.725 39.204 38.487 -0.014 0.000 1.575 104 N HN 0.163 nan 8.380 nan 0.000 0.476 105 H N 0.435 119.456 119.070 -0.082 0.000 2.597 105 H HA 0.225 4.693 4.556 -0.147 0.000 0.370 105 H C 0.898 176.032 175.328 -0.323 0.000 1.281 105 H CA -0.066 55.814 56.048 -0.280 0.000 1.422 105 H CB 0.497 29.924 29.762 -0.558 0.000 1.524 105 H HN 0.121 nan 8.280 nan 0.000 0.607 106 c N 1.396 119.888 118.600 -0.179 0.000 4.114 106 c HA -0.138 4.344 4.570 -0.147 0.000 0.300 106 c C 1.690 175.779 174.090 -0.001 0.000 1.423 106 c CA 0.910 57.164 56.329 -0.125 0.000 2.034 106 c CB -2.707 39.661 42.510 -0.237 0.000 1.299 106 c HN 1.376 nan 8.230 nan 0.000 0.727 107 G N 0.301 109.101 108.800 0.001 0.000 2.258 107 G HA2 -0.349 3.523 3.960 -0.147 0.000 0.274 107 G HA3 -0.349 3.523 3.960 -0.147 0.000 0.274 107 G C 0.570 175.514 174.900 0.074 0.000 1.021 107 G CA 0.873 45.992 45.100 0.032 0.000 0.798 107 G HN 1.292 nan 8.290 nan 0.000 0.507 108 R N -1.760 118.810 120.500 0.116 0.000 3.770 108 R HA -0.223 4.029 4.340 -0.147 0.000 0.305 108 R C 0.997 177.409 176.300 0.185 0.000 1.184 108 R CA 1.606 57.810 56.100 0.172 0.000 0.823 108 R CB -2.130 28.236 30.300 0.109 0.000 1.285 108 R HN 0.994 nan 8.270 nan 0.000 0.499 109 E N 0.926 121.257 120.200 0.218 0.000 2.397 109 E HA 0.153 4.415 4.350 -0.147 0.000 0.254 109 E C -0.374 176.358 176.600 0.221 0.000 1.231 109 E CA -0.758 55.758 56.400 0.193 0.000 0.954 109 E CB 0.539 30.349 29.700 0.182 0.000 1.024 109 E HN 0.140 nan 8.360 nan 0.000 0.481 110 Q N 0.735 120.621 119.800 0.144 0.000 2.352 110 Q HA 0.143 4.395 4.340 -0.147 0.000 0.260 110 Q C -0.189 175.883 176.000 0.119 0.000 0.976 110 Q CA -0.077 55.779 55.803 0.088 0.000 0.881 110 Q CB 0.907 29.684 28.738 0.065 0.000 1.235 110 Q HN 0.312 nan 8.270 nan 0.000 0.419 111 R N 1.348 121.853 120.500 0.008 0.000 2.774 111 R HA 0.286 4.538 4.340 -0.147 0.000 0.269 111 R C 0.095 176.507 176.300 0.186 0.000 1.068 111 R CA 0.111 56.252 56.100 0.068 0.000 1.180 111 R CB 0.547 30.798 30.300 -0.082 0.000 1.077 111 R HN 0.507 nan 8.270 nan 0.000 0.513 112 R N -0.200 120.494 120.500 0.324 0.000 2.668 112 R HA 0.537 4.789 4.340 -0.147 0.000 0.272 112 R C -2.036 174.513 176.300 0.415 0.000 1.019 112 R CA -0.555 55.734 56.100 0.316 0.000 0.894 112 R CB 2.100 32.579 30.300 0.298 0.000 1.228 112 R HN 0.689 nan 8.270 nan 0.000 0.460 113 A N 2.893 125.930 122.820 0.362 0.000 2.331 113 A HA 0.629 4.861 4.320 -0.147 0.000 0.320 113 A C -1.247 176.507 177.584 0.283 0.000 1.138 113 A CA -0.606 51.682 52.037 0.419 0.000 0.790 113 A CB 1.870 21.067 19.000 0.329 0.000 1.206 113 A HN 0.345 nan 8.150 nan 0.000 0.470 114 V N 3.234 123.343 119.914 0.325 0.000 2.407 114 V HA 0.426 4.458 4.120 -0.147 0.000 0.291 114 V C -0.586 175.601 176.094 0.156 0.000 1.018 114 V CA -0.467 61.925 62.300 0.152 0.000 0.842 114 V CB 1.477 33.342 31.823 0.069 0.000 0.996 114 V HN 0.650 nan 8.190 nan 0.000 0.426 115 V N 5.817 125.738 119.914 0.012 0.000 2.378 115 V HA 0.464 4.495 4.120 -0.147 0.000 0.288 115 V C -0.013 176.068 176.094 -0.022 0.000 1.016 115 V CA -0.616 61.660 62.300 -0.039 0.000 0.840 115 V CB 1.693 33.317 31.823 -0.331 0.000 0.994 115 V HN 0.717 nan 8.190 nan 0.000 0.431 116 M N 6.079 125.668 119.600 -0.019 0.000 2.094 116 M HA 0.469 4.860 4.480 -0.147 0.000 0.348 116 M C -0.425 175.888 176.300 0.021 0.000 1.267 116 M CA -0.202 55.075 55.300 -0.040 0.000 1.125 116 M CB 0.500 33.016 32.600 -0.140 0.000 1.527 116 M HN 0.430 nan 8.290 nan 0.000 0.447 117 I N 2.374 123.000 120.570 0.094 0.000 2.291 117 I HA 0.199 4.281 4.170 -0.147 0.000 0.290 117 I C 0.346 176.559 176.117 0.159 0.000 1.050 117 I CA -0.186 61.180 61.300 0.110 0.000 1.245 117 I CB 0.569 38.642 38.000 0.122 0.000 1.405 117 I HN 0.522 nan 8.210 nan 0.000 0.478 118 S N 4.721 120.491 115.700 0.116 0.000 2.616 118 S HA 0.200 4.582 4.470 -0.147 0.000 0.277 118 S C -0.102 174.555 174.600 0.095 0.000 1.234 118 S CA -0.636 57.647 58.200 0.139 0.000 1.028 118 S CB 1.566 64.819 63.200 0.088 0.000 0.988 118 S HN 0.785 nan 8.310 nan 0.000 0.522 119 c N 3.802 122.459 118.600 0.094 0.000 2.642 119 c HA 0.410 4.892 4.570 -0.147 0.000 0.420 119 c C -0.001 174.092 174.090 0.004 0.000 1.349 119 c CA -0.217 56.137 56.329 0.040 0.000 1.821 119 c CB -1.029 41.497 42.510 0.027 0.000 2.637 119 c HN 0.851 nan 8.230 nan 0.000 0.605 120 N N 4.221 122.908 118.700 -0.021 0.000 2.655 120 N HA 0.253 4.905 4.740 -0.147 0.000 0.277 120 N C 0.578 176.037 175.510 -0.086 0.000 1.177 120 N CA -0.524 52.485 53.050 -0.069 0.000 0.882 120 N CB 0.800 39.275 38.487 -0.021 0.000 1.481 120 N HN 0.763 nan 8.380 nan 0.000 0.547 121 R N 1.460 121.850 120.500 -0.184 0.000 2.193 121 R HA -0.050 4.202 4.340 -0.147 0.000 0.229 121 R C 0.562 176.870 176.300 0.013 0.000 1.110 121 R CA 1.077 57.108 56.100 -0.115 0.000 0.988 121 R CB -0.295 29.917 30.300 -0.147 0.000 0.871 121 R HN 0.676 nan 8.270 nan 0.000 0.458 122 H N -0.946 118.139 119.070 0.025 0.000 2.547 122 H HA 0.103 4.573 4.556 -0.143 0.000 0.266 122 H C 0.267 175.613 175.328 0.031 0.000 0.988 122 H CA 0.199 56.263 56.048 0.026 0.000 1.147 122 H CB 0.552 30.329 29.762 0.026 0.000 1.365 122 H HN -0.054 nan 8.280 nan 0.000 0.589 123 T N -0.311 114.319 114.554 0.126 0.000 2.982 123 T HA 0.124 4.386 4.350 -0.147 0.000 0.321 123 T C 0.341 175.084 174.700 0.072 0.000 1.229 123 T CA -0.735 61.424 62.100 0.097 0.000 1.044 123 T CB 1.562 70.488 68.868 0.098 0.000 1.184 123 T HN 0.066 nan 8.240 nan 0.000 0.477 124 L N 3.955 125.223 121.223 0.074 0.000 2.109 124 L HA 0.656 4.908 4.340 -0.147 0.000 0.207 124 L C 0.644 177.560 176.870 0.077 0.000 1.086 124 L CA 1.904 56.785 54.840 0.067 0.000 0.760 124 L CB -0.397 41.703 42.059 0.069 0.000 0.910 124 L HN 0.880 nan 8.230 nan 0.000 0.437 125 A N -1.033 121.845 122.820 0.097 0.000 2.534 125 A HA 0.589 4.821 4.320 -0.147 0.000 0.300 125 A C -1.480 176.158 177.584 0.091 0.000 1.054 125 A CA -0.670 51.401 52.037 0.056 0.000 0.858 125 A CB 0.507 19.570 19.000 0.105 0.000 1.333 125 A HN 0.106 nan 8.150 nan 0.000 0.391 126 D N 0.902 121.319 120.400 0.028 0.000 2.725 126 D HA 0.390 4.941 4.640 -0.147 0.000 0.292 126 D C -0.615 175.733 176.300 0.081 0.000 1.288 126 D CA 0.213 54.271 54.000 0.096 0.000 0.784 126 D CB 1.101 41.968 40.800 0.111 0.000 1.308 126 D HN 0.595 nan 8.370 nan 0.000 0.429 127 N N 0.332 119.107 118.700 0.125 0.000 2.754 127 N HA -0.241 4.411 4.740 -0.147 0.000 0.248 127 N C -0.383 175.200 175.510 0.121 0.000 1.093 127 N CA 0.353 53.467 53.050 0.106 0.000 0.699 127 N CB -1.951 36.575 38.487 0.064 0.000 1.016 127 N HN 0.311 nan 8.380 nan 0.000 0.552 128 F N 1.786 121.762 119.950 0.044 0.000 2.495 128 F HA 0.415 4.852 4.527 -0.150 0.000 0.365 128 F C 0.302 176.168 175.800 0.111 0.000 1.090 128 F CA -0.278 57.755 58.000 0.054 0.000 1.235 128 F CB 0.461 39.537 39.000 0.127 0.000 1.119 128 F HN 0.033 nan 8.300 nan 0.000 0.562 129 N N 5.612 123.887 118.700 -0.707 0.000 2.598 129 N HA 0.310 4.962 4.740 -0.147 0.000 0.263 129 N C -3.071 172.151 175.510 -0.480 0.000 1.254 129 N CA -1.357 51.355 53.050 -0.564 0.000 0.863 129 N CB 2.582 40.941 38.487 -0.213 0.000 1.586 129 N HN 0.183 nan 8.380 nan 0.000 0.491 130 P HA 0.217 nan 4.420 nan 0.000 0.275 130 P C 0.346 177.419 177.300 -0.377 0.000 1.228 130 P CA -0.306 62.490 63.100 -0.506 0.000 0.786 130 P CB 1.316 32.701 31.700 -0.525 0.000 0.927 131 V N 0.264 119.917 119.914 -0.434 0.000 3.013 131 V HA 0.195 4.227 4.120 -0.147 0.000 0.238 131 V C 0.756 176.693 176.094 -0.262 0.000 1.161 131 V CA 1.041 63.177 62.300 -0.273 0.000 1.170 131 V CB 0.483 32.174 31.823 -0.219 0.000 0.917 131 V HN 0.713 nan 8.190 nan 0.000 0.478 132 S N -1.020 114.470 115.700 -0.350 0.000 2.633 132 S HA 0.341 4.722 4.470 -0.147 0.000 0.271 132 S C -1.992 172.353 174.600 -0.426 0.000 1.112 132 S CA -0.609 57.401 58.200 -0.316 0.000 0.828 132 S CB 1.780 64.826 63.200 -0.257 0.000 1.086 132 S HN 0.399 nan 8.310 nan 0.000 0.461 133 E N 1.539 121.484 120.200 -0.425 0.000 2.220 133 E HA 0.387 4.649 4.350 -0.147 0.000 0.256 133 E C -1.364 174.892 176.600 -0.573 0.000 0.881 133 E CA -0.433 55.611 56.400 -0.593 0.000 0.766 133 E CB 1.256 30.568 29.700 -0.646 0.000 1.187 133 E HN 0.448 nan 8.360 nan 0.000 0.419 134 E N 4.455 124.197 120.200 -0.764 0.000 1.996 134 E HA 0.078 4.339 4.350 -0.147 0.000 0.280 134 E C -0.062 176.241 176.600 -0.495 0.000 1.092 134 E CA -0.088 55.908 56.400 -0.672 0.000 0.862 134 E CB 0.270 29.338 29.700 -1.053 0.000 1.066 134 E HN 0.581 nan 8.360 nan 0.000 0.396 135 R N 2.615 122.890 120.500 -0.375 0.000 2.629 135 R HA 0.339 4.590 4.340 -0.147 0.000 0.408 135 R C 0.722 176.908 176.300 -0.189 0.000 1.057 135 R CA -0.025 55.859 56.100 -0.360 0.000 1.119 135 R CB 0.392 30.388 30.300 -0.506 0.000 1.403 135 R HN 0.380 nan 8.270 nan 0.000 0.576 136 G N 0.759 109.466 108.800 -0.154 0.000 3.337 136 G HA2 0.212 4.084 3.960 -0.147 0.000 0.246 136 G HA3 0.212 4.084 3.960 -0.147 0.000 0.246 136 G C 0.159 175.014 174.900 -0.076 0.000 1.131 136 G CA -0.230 44.816 45.100 -0.089 0.000 0.773 136 G HN 0.017 nan 8.290 nan 0.000 0.544 137 M N 0.493 120.046 119.600 -0.078 0.000 2.573 137 M HA 0.251 4.643 4.480 -0.147 0.000 0.309 137 M C 1.827 178.103 176.300 -0.039 0.000 1.202 137 M CA -0.914 54.361 55.300 -0.040 0.000 0.975 137 M CB 1.370 33.967 32.600 -0.006 0.000 1.600 137 M HN -0.002 nan 8.290 nan 0.000 0.479 138 V N -0.937 118.966 119.914 -0.019 0.000 2.667 138 V HA -0.043 3.988 4.120 -0.147 0.000 0.252 138 V C 0.459 176.555 176.094 0.004 0.000 1.065 138 V CA 1.133 63.424 62.300 -0.014 0.000 1.083 138 V CB -0.911 30.908 31.823 -0.007 0.000 0.692 138 V HN 0.956 nan 8.190 nan 0.000 0.468 139 Q N -1.976 117.836 119.800 0.021 0.000 2.630 139 Q HA 0.350 4.602 4.340 -0.147 0.000 0.295 139 Q C -1.172 174.874 176.000 0.076 0.000 0.944 139 Q CA -0.278 55.555 55.803 0.050 0.000 0.766 139 Q CB 1.086 29.854 28.738 0.049 0.000 1.471 139 Q HN 0.132 nan 8.270 nan 0.000 0.416 140 D N -1.107 119.359 120.400 0.111 0.000 2.835 140 D HA -0.146 4.405 4.640 -0.147 0.000 0.230 140 D C -0.437 176.011 176.300 0.248 0.000 1.130 140 D CA 0.723 54.812 54.000 0.149 0.000 0.738 140 D CB -2.275 38.587 40.800 0.103 0.000 1.090 140 D HN 0.608 nan 8.370 nan 0.000 0.433 141 c N 0.258 118.989 118.600 0.219 0.000 2.553 141 c HA 0.724 5.206 4.570 -0.147 0.000 0.345 141 c C 0.551 174.887 174.090 0.411 0.000 1.369 141 c CA -0.265 56.179 56.329 0.190 0.000 2.447 141 c CB -0.154 42.369 42.510 0.022 0.000 2.358 141 c HN 0.429 nan 8.230 nan 0.000 0.676 142 F N -2.025 117.951 119.950 0.043 0.000 2.746 142 F HA 0.512 4.953 4.527 -0.142 0.000 0.311 142 F C -1.819 173.977 175.800 -0.006 0.000 1.135 142 F CA -1.479 56.582 58.000 0.102 0.000 0.954 142 F CB 0.214 39.264 39.000 0.083 0.000 1.276 142 F HN 0.460 nan 8.300 nan 0.000 0.440 143 Y N 2.564 122.950 120.300 0.144 0.000 2.326 143 Y HA 0.651 5.111 4.550 -0.149 0.000 0.337 143 Y C -0.427 175.398 175.900 -0.125 0.000 1.023 143 Y CA -0.746 57.277 58.100 -0.128 0.000 1.143 143 Y CB 1.730 40.191 38.460 0.002 0.000 1.183 143 Y HN 0.712 nan 8.280 nan 0.000 0.485 144 L N 5.016 126.061 121.223 -0.296 0.000 2.307 144 L HA 0.666 4.918 4.340 -0.147 0.000 0.284 144 L C -1.646 174.866 176.870 -0.598 0.000 1.023 144 L CA -0.574 54.157 54.840 -0.181 0.000 0.810 144 L CB 0.164 42.198 42.059 -0.042 0.000 1.231 144 L HN 0.417 nan 8.230 nan 0.000 0.423 145 F N 2.010 121.905 119.950 -0.093 0.000 2.640 145 F HA 0.698 5.135 4.527 -0.150 0.000 0.324 145 F C -0.235 175.469 175.800 -0.162 0.000 1.077 145 F CA -0.646 57.239 58.000 -0.191 0.000 0.965 145 F CB 1.823 40.714 39.000 -0.182 0.000 1.351 145 F HN 0.551 nan 8.300 nan 0.000 0.487 146 E N 0.876 121.094 120.200 0.030 0.000 2.408 146 E HA 0.773 5.035 4.350 -0.147 0.000 0.275 146 E C -1.489 175.141 176.600 0.050 0.000 0.935 146 E CA -1.117 55.284 56.400 0.003 0.000 0.775 146 E CB 3.518 33.191 29.700 -0.045 0.000 1.277 146 E HN 0.700 nan 8.360 nan 0.000 0.455 147 M N 1.367 121.000 119.600 0.054 0.000 2.569 147 M HA 0.269 4.661 4.480 -0.147 0.000 0.287 147 M C -2.329 173.992 176.300 0.034 0.000 1.130 147 M CA -0.618 54.723 55.300 0.069 0.000 0.885 147 M CB 2.381 35.038 32.600 0.096 0.000 1.759 147 M HN 0.626 nan 8.290 nan 0.000 0.515 148 D N 1.854 122.267 120.400 0.022 0.000 2.217 148 D HA 0.713 5.265 4.640 -0.147 0.000 0.248 148 D C -1.252 175.057 176.300 0.015 0.000 1.008 148 D CA 0.117 54.133 54.000 0.025 0.000 0.914 148 D CB 2.133 42.951 40.800 0.030 0.000 1.182 148 D HN 0.523 nan 8.370 nan 0.000 0.451 149 S N -0.746 114.970 115.700 0.027 0.000 2.560 149 S HA 0.172 4.553 4.470 -0.147 0.000 0.283 149 S C 0.713 175.329 174.600 0.027 0.000 1.141 149 S CA -0.434 57.782 58.200 0.028 0.000 0.902 149 S CB 0.947 64.165 63.200 0.030 0.000 1.104 149 S HN 0.308 nan 8.310 nan 0.000 0.454 150 S N 4.102 119.816 115.700 0.024 0.000 2.423 150 S HA -0.018 4.363 4.470 -0.147 0.000 0.231 150 S C 1.711 176.318 174.600 0.011 0.000 1.014 150 S CA 0.742 58.950 58.200 0.013 0.000 0.965 150 S CB -0.674 62.537 63.200 0.020 0.000 0.785 150 S HN 0.709 nan 8.310 nan 0.000 0.495 151 L N 0.844 122.076 121.223 0.016 0.000 2.353 151 L HA 0.051 4.303 4.340 -0.147 0.000 0.220 151 L C 2.741 179.619 176.870 0.014 0.000 1.133 151 L CA 0.904 55.749 54.840 0.009 0.000 0.798 151 L CB -0.544 41.521 42.059 0.010 0.000 0.922 151 L HN 0.493 nan 8.230 nan 0.000 0.445 152 A N -1.483 121.353 122.820 0.027 0.000 2.178 152 A HA 0.044 4.276 4.320 -0.147 0.000 0.211 152 A C 1.010 178.599 177.584 0.008 0.000 1.157 152 A CA -0.193 51.865 52.037 0.036 0.000 0.780 152 A CB -0.445 18.606 19.000 0.084 0.000 0.828 152 A HN 0.403 nan 8.150 nan 0.000 0.476 153 c N 1.976 120.576 118.600 -0.001 0.000 2.637 153 c HA 0.466 4.948 4.570 -0.147 0.000 0.418 153 c C 1.583 175.655 174.090 -0.030 0.000 1.319 153 c CA -0.378 55.942 56.329 -0.016 0.000 1.949 153 c CB -0.202 42.298 42.510 -0.016 0.000 2.639 153 c HN 0.669 nan 8.230 nan 0.000 0.594 154 S N 0.000 115.674 115.700 -0.043 0.000 2.498 154 S HA 0.000 4.382 4.470 -0.147 0.000 0.327 154 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 154 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517