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 1yhq_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRLPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 1.302 121.462 120.200 -0.066 0.000 2.392 2 E HA 0.457 4.807 4.350 -0.000 0.000 0.264 2 E C -0.253 176.316 176.600 -0.051 0.000 1.024 2 E CA -0.070 56.291 56.400 -0.064 0.000 0.903 2 E CB 1.162 30.805 29.700 -0.095 0.000 0.963 2 E HN 0.601 nan 8.360 nan 0.000 0.432 3 A N 4.501 127.302 122.820 -0.030 0.000 2.555 3 A HA -0.039 4.281 4.320 -0.000 0.000 0.233 3 A C 0.986 178.557 177.584 -0.022 0.000 1.060 3 A CA 0.089 52.116 52.037 -0.017 0.000 0.759 3 A CB 0.308 19.303 19.000 -0.009 0.000 0.995 3 A HN 0.878 nan 8.150 nan 0.000 0.506 4 L N 1.609 122.828 121.223 -0.006 0.000 2.162 4 L HA 0.156 4.496 4.340 -0.000 0.000 0.205 4 L C 1.863 178.737 176.870 0.007 0.000 1.086 4 L CA 1.209 56.049 54.840 0.000 0.000 0.778 4 L CB -0.288 41.783 42.059 0.021 0.000 0.928 4 L HN 1.227 nan 8.230 nan 0.000 0.446 5 G N 0.083 108.889 108.800 0.009 0.000 2.132 5 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.228 5 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.228 5 G C 0.045 174.956 174.900 0.019 0.000 1.000 5 G CA 0.093 45.199 45.100 0.011 0.000 0.693 5 G HN 0.688 nan 8.290 nan 0.000 0.515 6 A N -0.692 122.142 122.820 0.024 0.000 2.582 6 A HA 0.598 4.918 4.320 -0.000 0.000 0.297 6 A C -1.058 176.546 177.584 0.032 0.000 1.059 6 A CA -0.404 51.651 52.037 0.030 0.000 0.705 6 A CB 1.094 20.119 19.000 0.041 0.000 1.279 6 A HN 0.137 nan 8.150 nan 0.000 0.404 7 D N 1.258 121.676 120.400 0.030 0.000 2.264 7 D HA 0.471 5.111 4.640 -0.000 0.000 0.250 7 D C -0.490 175.832 176.300 0.037 0.000 1.113 7 D CA 0.421 54.440 54.000 0.031 0.000 0.871 7 D CB 1.805 42.620 40.800 0.025 0.000 1.167 7 D HN 0.255 nan 8.370 nan 0.000 0.447 8 V N 2.288 122.225 119.914 0.038 0.000 2.555 8 V HA 0.289 4.409 4.120 -0.000 0.000 0.302 8 V C 0.404 176.518 176.094 0.032 0.000 1.038 8 V CA -0.680 61.644 62.300 0.040 0.000 0.887 8 V CB 2.125 33.973 31.823 0.041 0.000 0.991 8 V HN 0.455 nan 8.190 nan 0.000 0.434 9 T N 4.034 118.607 114.554 0.031 0.000 2.781 9 T HA 0.302 4.652 4.350 -0.000 0.000 0.305 9 T C -0.097 174.612 174.700 0.015 0.000 1.001 9 T CA -0.329 61.785 62.100 0.023 0.000 0.950 9 T CB 0.632 69.514 68.868 0.023 0.000 0.955 9 T HN 0.681 nan 8.240 nan 0.000 0.471 10 Q N 1.556 121.357 119.800 0.001 0.000 2.269 10 Q HA 0.295 4.635 4.340 -0.000 0.000 0.300 10 Q C 1.343 177.333 176.000 -0.017 0.000 1.070 10 Q CA 0.408 56.199 55.803 -0.020 0.000 0.957 10 Q CB 0.316 29.020 28.738 -0.057 0.000 1.131 10 Q HN 0.842 nan 8.270 nan 0.000 0.377 11 G N 2.648 111.439 108.800 -0.015 0.000 3.159 11 G HA2 0.286 4.246 3.960 -0.000 0.000 0.232 11 G HA3 0.286 4.246 3.960 -0.000 0.000 0.232 11 G C -0.140 174.747 174.900 -0.021 0.000 1.116 11 G CA -0.129 44.966 45.100 -0.009 0.000 0.767 11 G HN 0.397 nan 8.290 nan 0.000 0.547 12 L N -0.067 121.132 121.223 -0.039 0.000 2.323 12 L HA 0.684 5.024 4.340 -0.000 0.000 0.265 12 L C -0.404 176.428 176.870 -0.064 0.000 1.012 12 L CA -0.964 53.848 54.840 -0.047 0.000 0.820 12 L CB 2.227 44.256 42.059 -0.051 0.000 1.334 12 L HN -0.004 nan 8.230 nan 0.000 0.427 13 E N 0.031 120.198 120.200 -0.055 0.000 2.423 13 E HA 0.304 4.654 4.350 -0.000 0.000 0.269 13 E C -1.391 175.180 176.600 -0.049 0.000 0.948 13 E CA -1.142 55.222 56.400 -0.060 0.000 0.802 13 E CB 2.598 32.275 29.700 -0.038 0.000 1.339 13 E HN 0.330 nan 8.360 nan 0.000 0.445 14 K N 0.219 120.593 120.400 -0.043 0.000 2.447 14 K HA 0.139 4.459 4.320 -0.000 0.000 0.281 14 K C 0.594 177.184 176.600 -0.017 0.000 1.031 14 K CA 1.318 57.590 56.287 -0.025 0.000 1.019 14 K CB -0.067 32.428 32.500 -0.010 0.000 0.918 14 K HN 0.749 nan 8.250 nan 0.000 0.476 15 G N 2.225 111.016 108.800 -0.016 0.000 2.232 15 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.226 15 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.226 15 G C -0.077 174.814 174.900 -0.015 0.000 0.996 15 G CA 0.066 45.159 45.100 -0.012 0.000 0.626 15 G HN 0.632 nan 8.290 nan 0.000 0.509 16 S N 0.812 116.500 115.700 -0.020 0.000 2.568 16 S HA 0.517 4.987 4.470 -0.000 0.000 0.282 16 S C 0.482 175.069 174.600 -0.021 0.000 1.338 16 S CA 0.072 58.260 58.200 -0.021 0.000 1.045 16 S CB 0.859 64.043 63.200 -0.027 0.000 0.873 16 S HN 0.438 nan 8.310 nan 0.000 0.516 17 L N 4.478 125.690 121.223 -0.018 0.000 2.282 17 L HA 0.628 4.968 4.340 -0.000 0.000 0.288 17 L C 0.069 176.927 176.870 -0.021 0.000 1.033 17 L CA -0.436 54.393 54.840 -0.019 0.000 0.807 17 L CB 0.545 42.595 42.059 -0.014 0.000 1.209 17 L HN 0.626 nan 8.230 nan 0.000 0.423 18 I N -1.253 119.301 120.570 -0.027 0.000 3.145 18 I HA 0.566 4.736 4.170 -0.000 0.000 0.313 18 I C -0.214 175.883 176.117 -0.032 0.000 1.122 18 I CA -0.702 60.579 61.300 -0.031 0.000 0.987 18 I CB 2.315 40.290 38.000 -0.042 0.000 1.236 18 I HN 0.252 nan 8.210 nan 0.000 0.453 19 T N 1.947 116.480 114.554 -0.035 0.000 2.907 19 T HA 0.127 4.477 4.350 -0.000 0.000 0.298 19 T C -0.376 174.298 174.700 -0.044 0.000 1.017 19 T CA -0.106 61.974 62.100 -0.034 0.000 1.118 19 T CB 0.607 69.457 68.868 -0.030 0.000 0.948 19 T HN 0.652 nan 8.240 nan 0.000 0.531 20 C N 4.425 123.702 119.300 -0.039 0.000 2.176 20 C HA 0.639 5.099 4.460 -0.000 0.000 0.329 20 C C 1.203 176.168 174.990 -0.042 0.000 1.113 20 C CA -0.998 57.993 59.018 -0.045 0.000 1.562 20 C CB -2.072 25.645 27.740 -0.039 0.000 2.040 20 C HN 0.955 nan 8.230 nan 0.000 0.460 21 A N 5.168 127.957 122.820 -0.051 0.000 3.029 21 A HA 0.434 4.754 4.320 -0.000 0.000 0.251 21 A C 0.209 177.769 177.584 -0.040 0.000 1.749 21 A CA 0.232 52.243 52.037 -0.044 0.000 1.386 21 A CB -0.668 18.299 19.000 -0.055 0.000 1.043 21 A HN 1.005 nan 8.150 nan 0.000 0.638 22 D N -1.745 118.635 120.400 -0.034 0.000 2.838 22 D HA 0.177 4.817 4.640 -0.000 0.000 0.334 22 D C -0.344 175.942 176.300 -0.023 0.000 1.315 22 D CA -0.411 53.571 54.000 -0.030 0.000 0.917 22 D CB 0.061 40.839 40.800 -0.037 0.000 1.435 22 D HN 0.000 nan 8.370 nan 0.000 0.517 23 N N -1.168 117.519 118.700 -0.021 0.000 2.458 23 N HA 0.072 4.812 4.740 -0.000 0.000 0.274 23 N C 0.584 176.083 175.510 -0.017 0.000 1.242 23 N CA 0.081 53.121 53.050 -0.016 0.000 0.904 23 N CB -0.074 38.406 38.487 -0.013 0.000 1.206 23 N HN 0.507 nan 8.380 nan 0.000 0.510 24 T N -4.336 110.206 114.554 -0.021 0.000 3.023 24 T HA 0.224 4.574 4.350 -0.000 0.000 0.266 24 T C 1.472 176.162 174.700 -0.018 0.000 1.093 24 T CA 1.093 63.180 62.100 -0.021 0.000 1.129 24 T CB -0.191 68.661 68.868 -0.026 0.000 0.899 24 T HN 0.425 nan 8.240 nan 0.000 0.491 25 G N 0.758 109.548 108.800 -0.017 0.000 2.211 25 G HA2 0.118 4.078 3.960 -0.000 0.000 0.201 25 G HA3 0.118 4.078 3.960 -0.000 0.000 0.201 25 G C 0.157 175.047 174.900 -0.016 0.000 0.997 25 G CA -0.237 44.854 45.100 -0.015 0.000 0.652 25 G HN 1.091 nan 8.290 nan 0.000 0.500 26 A N 0.231 123.040 122.820 -0.019 0.000 2.274 26 A HA 0.834 5.154 4.320 -0.000 0.000 0.309 26 A C 1.040 178.612 177.584 -0.021 0.000 1.226 26 A CA 0.127 52.152 52.037 -0.020 0.000 0.853 26 A CB 0.643 19.628 19.000 -0.024 0.000 1.146 26 A HN 0.333 nan 8.150 nan 0.000 0.518 27 R N 0.988 121.477 120.500 -0.018 0.000 2.103 27 R HA 0.135 4.475 4.340 -0.000 0.000 0.212 27 R C 0.412 176.700 176.300 -0.020 0.000 1.107 27 R CA 0.625 56.715 56.100 -0.018 0.000 1.025 27 R CB 0.292 30.584 30.300 -0.014 0.000 0.929 27 R HN 0.832 nan 8.270 nan 0.000 0.456 28 E N 1.095 121.284 120.200 -0.019 0.000 2.199 28 E HA 0.380 4.730 4.350 -0.000 0.000 0.269 28 E C -1.308 175.278 176.600 -0.022 0.000 0.899 28 E CA -0.405 55.983 56.400 -0.020 0.000 0.772 28 E CB 1.266 30.957 29.700 -0.016 0.000 1.155 28 E HN -0.001 nan 8.360 nan 0.000 0.408 29 L N 3.889 125.096 121.223 -0.026 0.000 2.365 29 L HA 0.501 4.841 4.340 -0.000 0.000 0.273 29 L C -0.326 176.528 176.870 -0.026 0.000 1.000 29 L CA -0.927 53.896 54.840 -0.029 0.000 0.819 29 L CB 1.914 43.950 42.059 -0.037 0.000 1.284 29 L HN 0.458 nan 8.230 nan 0.000 0.418 30 K N 2.521 122.907 120.400 -0.023 0.000 2.265 30 K HA 0.474 4.794 4.320 -0.000 0.000 0.267 30 K C -0.975 175.612 176.600 -0.022 0.000 0.994 30 K CA -0.609 55.666 56.287 -0.020 0.000 0.860 30 K CB 1.715 34.206 32.500 -0.015 0.000 1.099 30 K HN 0.364 nan 8.250 nan 0.000 0.448 31 V N 6.785 126.684 119.914 -0.025 0.000 2.572 31 V HA 0.035 4.155 4.120 -0.000 0.000 0.291 31 V C 1.241 177.325 176.094 -0.017 0.000 1.039 31 V CA 0.358 62.643 62.300 -0.026 0.000 1.055 31 V CB 0.771 32.574 31.823 -0.035 0.000 0.969 31 V HN 0.834 nan 8.190 nan 0.000 0.482 32 I N 1.933 122.496 120.570 -0.011 0.000 3.565 32 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 32 I C 0.713 176.834 176.117 0.007 0.000 1.193 32 I CA 0.587 61.886 61.300 -0.001 0.000 1.402 32 I CB 0.752 38.754 38.000 0.002 0.000 1.284 32 I HN 0.618 nan 8.210 nan 0.000 0.454 33 S N -0.260 115.447 115.700 0.011 0.000 2.596 33 S HA 0.516 4.986 4.470 -0.000 0.000 0.270 33 S C -0.864 173.755 174.600 0.031 0.000 1.155 33 S CA -0.502 57.715 58.200 0.029 0.000 0.827 33 S CB 3.062 66.289 63.200 0.046 0.000 1.130 33 S HN -0.176 nan 8.310 nan 0.000 0.467 34 V N 2.358 122.302 119.914 0.050 0.000 2.378 34 V HA 0.340 4.460 4.120 -0.000 0.000 0.288 34 V C -0.170 176.008 176.094 0.140 0.000 1.016 34 V CA -0.651 61.686 62.300 0.062 0.000 0.840 34 V CB 0.883 32.681 31.823 -0.041 0.000 0.994 34 V HN 0.960 nan 8.190 nan 0.000 0.431 35 H N 3.868 122.977 119.070 0.065 0.000 3.094 35 H HA 0.323 4.879 4.556 0.000 0.000 0.320 35 H C 1.372 176.764 175.328 0.106 0.000 1.000 35 H CA 1.861 57.956 56.048 0.077 0.000 1.413 35 H CB 0.605 30.409 29.762 0.069 0.000 1.405 35 H HN 1.044 nan 8.280 nan 0.000 0.586 36 G N 3.185 111.743 108.800 -0.403 0.000 2.196 36 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.268 36 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.268 36 G C -0.027 174.869 174.900 -0.007 0.000 0.975 36 G CA 0.643 45.617 45.100 -0.210 0.000 0.648 36 G HN 0.764 nan 8.290 nan 0.000 0.538 37 Y N 1.179 121.439 120.300 -0.067 0.000 2.310 37 Y HA 0.615 5.165 4.550 0.000 0.000 0.326 37 Y C 0.218 176.099 175.900 -0.031 0.000 1.151 37 Y CA -0.415 57.667 58.100 -0.029 0.000 1.195 37 Y CB 1.818 40.274 38.460 -0.006 0.000 1.210 37 Y HN 0.268 nan 8.280 nan 0.000 0.483 38 S N 4.203 119.347 115.700 -0.926 0.000 2.677 38 S HA 0.633 5.103 4.470 -0.000 0.000 0.283 38 S C -0.046 173.959 174.600 -0.991 0.000 1.159 38 S CA -0.111 57.689 58.200 -0.667 0.000 1.001 38 S CB 0.388 63.388 63.200 -0.333 0.000 1.032 38 S HN 1.139 nan 8.310 nan 0.000 0.487 39 G N 1.839 110.275 108.800 -0.606 0.000 3.086 39 G HA2 0.627 4.587 3.960 -0.000 0.000 0.159 39 G HA3 0.627 4.587 3.960 -0.000 0.000 0.159 39 G C -0.095 174.735 174.900 -0.117 0.000 1.654 39 G CA 0.013 44.955 45.100 -0.263 0.000 1.078 39 G HN 0.864 nan 8.290 nan 0.000 0.558 40 T N -1.452 113.092 114.554 -0.016 0.000 2.830 40 T HA 0.362 4.712 4.350 -0.000 0.000 0.322 40 T C -0.983 173.723 174.700 0.010 0.000 1.501 40 T CA -0.653 61.440 62.100 -0.012 0.000 1.036 40 T CB 1.381 70.246 68.868 -0.005 0.000 1.379 40 T HN 0.560 nan 8.240 nan 0.000 0.493 41 K N 2.571 122.973 120.400 0.004 0.000 2.513 41 K HA -0.105 4.215 4.320 -0.000 0.000 0.275 41 K C 0.527 177.137 176.600 0.017 0.000 1.025 41 K CA 1.104 57.396 56.287 0.009 0.000 1.125 41 K CB -0.022 32.480 32.500 0.004 0.000 0.843 41 K HN 0.672 nan 8.250 nan 0.000 0.486 42 N N 0.767 119.479 118.700 0.020 0.000 2.961 42 N HA -0.244 4.496 4.740 -0.000 0.000 0.223 42 N C -0.266 175.262 175.510 0.031 0.000 0.866 42 N CA 1.313 54.376 53.050 0.022 0.000 1.030 42 N CB -0.902 37.595 38.487 0.017 0.000 1.037 42 N HN 0.731 nan 8.380 nan 0.000 0.608 43 R N 1.942 122.468 120.500 0.043 0.000 2.401 43 R HA 0.254 4.594 4.340 -0.000 0.000 0.299 43 R C 0.216 176.560 176.300 0.073 0.000 1.064 43 R CA -0.206 55.931 56.100 0.062 0.000 1.000 43 R CB 0.295 30.648 30.300 0.089 0.000 0.973 43 R HN 0.131 nan 8.270 nan 0.000 0.438 44 L N 7.764 129.017 121.223 0.051 0.000 2.418 44 L HA 0.254 4.594 4.340 -0.000 0.000 0.274 44 L C -1.628 175.264 176.870 0.035 0.000 1.135 44 L CA -1.976 52.886 54.840 0.036 0.000 0.870 44 L CB 0.533 42.600 42.059 0.012 0.000 1.154 44 L HN 0.522 nan 8.230 nan 0.000 0.462 45 P HA -0.002 nan 4.420 nan 0.000 0.261 45 P C -0.971 176.191 177.300 -0.230 0.000 1.183 45 P CA 0.115 63.204 63.100 -0.019 0.000 0.761 45 P CB 0.309 32.057 31.700 0.080 0.000 0.785 46 K N 2.042 122.143 120.400 -0.499 0.000 2.156 46 K HA 0.847 5.167 4.320 -0.000 0.000 0.254 46 K C -0.993 175.368 176.600 -0.398 0.000 0.950 46 K CA -1.164 54.908 56.287 -0.358 0.000 0.849 46 K CB 2.093 34.454 32.500 -0.231 0.000 1.100 46 K HN 0.368 nan 8.250 nan 0.000 0.434 47 A N 1.435 124.130 122.820 -0.208 0.000 2.449 47 A HA 0.818 5.138 4.320 -0.000 0.000 0.302 47 A C -0.711 176.824 177.584 -0.082 0.000 1.048 47 A CA -0.440 51.511 52.037 -0.143 0.000 0.708 47 A CB 1.951 20.887 19.000 -0.107 0.000 1.274 47 A HN 0.911 nan 8.150 nan 0.000 0.410 48 G N -0.406 108.364 108.800 -0.050 0.000 2.866 48 G HA2 0.556 4.516 3.960 -0.000 0.000 0.289 48 G HA3 0.556 4.516 3.960 -0.000 0.000 0.289 48 G C -0.796 174.097 174.900 -0.012 0.000 1.396 48 G CA -0.905 44.179 45.100 -0.026 0.000 0.848 48 G HN 1.088 nan 8.290 nan 0.000 0.515 49 L N 0.712 121.931 121.223 -0.007 0.000 2.601 49 L HA 0.319 4.659 4.340 -0.000 0.000 0.277 49 L C 1.513 178.404 176.870 0.035 0.000 1.219 49 L CA 1.992 56.827 54.840 -0.009 0.000 0.915 49 L CB 0.306 42.368 42.059 0.004 0.000 1.160 49 L HN 1.500 nan 8.230 nan 0.000 0.494 50 G N 2.586 111.422 108.800 0.060 0.000 2.232 50 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.226 50 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.226 50 G C 0.122 175.147 174.900 0.208 0.000 0.996 50 G CA 0.044 45.237 45.100 0.154 0.000 0.626 50 G HN 0.635 nan 8.290 nan 0.000 0.509 51 D N 0.783 121.250 120.400 0.112 0.000 2.339 51 D HA 0.438 5.078 4.640 -0.000 0.000 0.245 51 D C 0.369 176.717 176.300 0.080 0.000 1.115 51 D CA 0.136 54.206 54.000 0.117 0.000 0.917 51 D CB 1.361 42.195 40.800 0.057 0.000 1.192 51 D HN 0.393 nan 8.370 nan 0.000 0.428 52 K N 2.018 122.486 120.400 0.113 0.000 2.213 52 K HA 0.455 4.775 4.320 -0.000 0.000 0.270 52 K C -0.420 176.205 176.600 0.042 0.000 1.002 52 K CA -0.536 55.752 56.287 0.003 0.000 0.868 52 K CB 0.516 33.008 32.500 -0.012 0.000 1.093 52 K HN 0.472 nan 8.250 nan 0.000 0.454 53 I N -0.198 120.361 120.570 -0.017 0.000 2.892 53 I HA 0.468 4.638 4.170 -0.000 0.000 0.306 53 I C -0.581 175.533 176.117 -0.004 0.000 1.078 53 I CA -0.841 60.463 61.300 0.006 0.000 1.032 53 I CB 2.320 40.307 38.000 -0.023 0.000 1.229 53 I HN 0.327 nan 8.210 nan 0.000 0.435 54 T N 3.436 118.000 114.554 0.016 0.000 2.882 54 T HA 0.653 5.003 4.350 -0.000 0.000 0.287 54 T C -0.238 174.457 174.700 -0.008 0.000 0.992 54 T CA -0.291 61.814 62.100 0.008 0.000 1.076 54 T CB 1.664 70.548 68.868 0.027 0.000 0.961 54 T HN 0.455 nan 8.240 nan 0.000 0.490 55 V N 1.796 121.701 119.914 -0.016 0.000 3.188 55 V HA 0.730 4.850 4.120 -0.000 0.000 0.305 55 V C -0.542 175.541 176.094 -0.017 0.000 1.232 55 V CA -1.052 61.235 62.300 -0.020 0.000 1.043 55 V CB 2.614 34.417 31.823 -0.033 0.000 1.068 55 V HN 1.009 nan 8.190 nan 0.000 0.439 56 S N 0.734 116.424 115.700 -0.016 0.000 2.536 56 S HA 0.784 5.254 4.470 -0.000 0.000 0.298 56 S C -0.974 173.616 174.600 -0.017 0.000 1.083 56 S CA -0.714 57.477 58.200 -0.014 0.000 0.995 56 S CB 1.829 65.024 63.200 -0.010 0.000 1.058 56 S HN 0.556 nan 8.310 nan 0.000 0.488 57 V N 3.600 123.504 119.914 -0.016 0.000 2.368 57 V HA 0.242 4.362 4.120 -0.000 0.000 0.266 57 V C 1.057 177.143 176.094 -0.014 0.000 1.045 57 V CA -0.184 62.106 62.300 -0.017 0.000 0.899 57 V CB 0.338 32.151 31.823 -0.017 0.000 1.006 57 V HN 1.140 nan 8.190 nan 0.000 0.470 58 T N 3.867 118.413 114.554 -0.014 0.000 2.976 58 T HA 0.102 4.452 4.350 -0.000 0.000 0.257 58 T C 0.631 175.324 174.700 -0.011 0.000 1.051 58 T CA 0.945 63.038 62.100 -0.012 0.000 1.141 58 T CB 0.086 68.947 68.868 -0.012 0.000 0.881 58 T HN 0.514 nan 8.240 nan 0.000 0.461 59 K N 0.128 120.521 120.400 -0.012 0.000 2.427 59 K HA 0.606 4.926 4.320 -0.000 0.000 0.252 59 K C -0.279 176.314 176.600 -0.012 0.000 0.931 59 K CA -0.658 55.623 56.287 -0.011 0.000 0.793 59 K CB 2.593 35.086 32.500 -0.010 0.000 1.211 59 K HN 0.287 nan 8.250 nan 0.000 0.426 60 G N 0.258 109.052 108.800 -0.010 0.000 2.339 60 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.275 60 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.275 60 G C -0.824 174.070 174.900 -0.009 0.000 1.323 60 G CA -0.660 44.434 45.100 -0.011 0.000 0.927 60 G HN 0.588 nan 8.290 nan 0.000 0.486 61 T N -0.251 114.297 114.554 -0.010 0.000 2.932 61 T HA 0.434 4.784 4.350 -0.000 0.000 0.312 61 T C -1.096 173.600 174.700 -0.008 0.000 1.071 61 T CA 0.061 62.156 62.100 -0.008 0.000 1.128 61 T CB 1.421 70.284 68.868 -0.008 0.000 0.984 61 T HN 0.226 nan 8.240 nan 0.000 0.549 62 P HA -0.155 nan 4.420 nan 0.000 0.216 62 P C 1.699 178.995 177.300 -0.007 0.000 1.157 62 P CA 1.110 64.206 63.100 -0.006 0.000 0.880 62 P CB 0.069 31.765 31.700 -0.005 0.000 0.791 63 E N -1.279 118.917 120.200 -0.007 0.000 2.118 63 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 63 E C 1.907 178.502 176.600 -0.009 0.000 0.992 63 E CA 1.223 57.618 56.400 -0.007 0.000 0.804 63 E CB -0.635 29.060 29.700 -0.007 0.000 0.741 63 E HN 0.282 nan 8.360 nan 0.000 0.458 64 M N 0.192 119.787 119.600 -0.010 0.000 2.248 64 M HA 0.010 4.490 4.480 -0.000 0.000 0.265 64 M C 1.015 177.308 176.300 -0.011 0.000 1.079 64 M CA 0.502 55.795 55.300 -0.012 0.000 1.150 64 M CB -0.618 31.974 32.600 -0.014 0.000 1.366 64 M HN -0.099 nan 8.290 nan 0.000 0.433 65 R N 0.911 121.405 120.500 -0.010 0.000 2.619 65 R HA -0.095 4.245 4.340 -0.000 0.000 0.268 65 R C 0.546 176.841 176.300 -0.009 0.000 0.990 65 R CA 0.601 56.695 56.100 -0.010 0.000 1.092 65 R CB 0.228 30.523 30.300 -0.008 0.000 0.935 65 R HN 0.316 nan 8.270 nan 0.000 0.415 66 R N -0.127 120.368 120.500 -0.009 0.000 3.922 66 R HA -0.242 4.098 4.340 -0.000 0.000 0.447 66 R C -0.418 175.878 176.300 -0.007 0.000 1.035 66 R CA 1.217 57.313 56.100 -0.007 0.000 1.289 66 R CB -0.984 29.312 30.300 -0.006 0.000 1.906 66 R HN 0.695 nan 8.270 nan 0.000 0.540 67 Q N 0.910 120.705 119.800 -0.009 0.000 2.327 67 Q HA 0.336 4.676 4.340 -0.000 0.000 0.254 67 Q C -0.312 175.682 176.000 -0.011 0.000 0.952 67 Q CA -0.082 55.715 55.803 -0.009 0.000 0.884 67 Q CB 1.683 30.414 28.738 -0.011 0.000 1.224 67 Q HN -0.068 nan 8.270 nan 0.000 0.422 68 V N 5.468 125.377 119.914 -0.008 0.000 2.333 68 V HA 0.358 4.478 4.120 -0.000 0.000 0.274 68 V C -0.133 175.955 176.094 -0.010 0.000 1.028 68 V CA -0.147 62.149 62.300 -0.008 0.000 0.851 68 V CB 0.287 32.108 31.823 -0.002 0.000 1.000 68 V HN 0.564 nan 8.190 nan 0.000 0.456 69 L N 3.472 124.686 121.223 -0.016 0.000 2.303 69 L HA 0.660 5.000 4.340 -0.000 0.000 0.256 69 L C -0.095 176.758 176.870 -0.029 0.000 1.034 69 L CA -0.851 53.976 54.840 -0.023 0.000 0.832 69 L CB 2.319 44.361 42.059 -0.029 0.000 1.403 69 L HN 0.412 nan 8.230 nan 0.000 0.419 70 E N 0.086 120.262 120.200 -0.040 0.000 2.283 70 E HA 0.758 5.108 4.350 -0.000 0.000 0.271 70 E C -0.917 175.630 176.600 -0.088 0.000 1.031 70 E CA -0.442 55.924 56.400 -0.056 0.000 0.868 70 E CB 2.030 31.692 29.700 -0.063 0.000 1.094 70 E HN 0.629 nan 8.360 nan 0.000 0.401 71 A N 1.385 124.137 122.820 -0.114 0.000 2.581 71 A HA 0.613 4.933 4.320 -0.000 0.000 0.290 71 A C -1.622 175.830 177.584 -0.221 0.000 1.119 71 A CA -0.601 51.343 52.037 -0.154 0.000 0.670 71 A CB 1.473 20.405 19.000 -0.113 0.000 1.280 71 A HN 0.313 nan 8.150 nan 0.000 0.425 72 V N 0.711 120.458 119.914 -0.277 0.000 2.531 72 V HA 0.429 4.549 4.120 -0.000 0.000 0.301 72 V C -0.317 175.647 176.094 -0.217 0.000 1.034 72 V CA -0.657 61.428 62.300 -0.359 0.000 0.865 72 V CB 1.662 33.060 31.823 -0.708 0.000 0.995 72 V HN 0.733 nan 8.190 nan 0.000 0.424 73 V N 5.796 125.623 119.914 -0.145 0.000 2.479 73 V HA 0.112 4.232 4.120 -0.000 0.000 0.281 73 V C 0.901 176.923 176.094 -0.121 0.000 1.031 73 V CA 0.308 62.538 62.300 -0.115 0.000 1.038 73 V CB 1.147 32.922 31.823 -0.079 0.000 0.981 73 V HN 0.739 nan 8.190 nan 0.000 0.478 74 V N 5.078 124.894 119.914 -0.164 0.000 3.379 74 V HA 0.251 4.371 4.120 -0.000 0.000 0.249 74 V C 0.828 176.685 176.094 -0.395 0.000 1.184 74 V CA 0.772 62.952 62.300 -0.200 0.000 1.106 74 V CB 0.022 31.746 31.823 -0.166 0.000 0.826 74 V HN 0.826 nan 8.190 nan 0.000 0.465 75 R N 0.582 120.815 120.500 -0.445 0.000 2.698 75 R HA 0.675 5.015 4.340 -0.000 0.000 0.275 75 R C -1.297 174.778 176.300 -0.376 0.000 1.001 75 R CA -0.534 55.090 56.100 -0.795 0.000 0.896 75 R CB 2.274 32.124 30.300 -0.750 0.000 1.218 75 R HN 0.425 nan 8.270 nan 0.000 0.462 76 Q N 0.802 120.461 119.800 -0.235 0.000 2.435 76 Q HA 0.424 4.764 4.340 -0.000 0.000 0.282 76 Q C -0.372 175.716 176.000 0.148 0.000 1.020 76 Q CA -1.051 54.746 55.803 -0.010 0.000 0.820 76 Q CB 2.148 30.883 28.738 -0.005 0.000 1.436 76 Q HN 0.461 nan 8.270 nan 0.000 0.395 77 R N 0.362 120.921 120.500 0.100 0.000 2.093 77 R HA 0.031 4.371 4.340 -0.000 0.000 0.224 77 R C 0.214 176.569 176.300 0.092 0.000 1.101 77 R CA 0.635 56.801 56.100 0.109 0.000 0.979 77 R CB -0.037 30.300 30.300 0.062 0.000 0.877 77 R HN 0.430 nan 8.270 nan 0.000 0.441 78 K N 2.202 122.644 120.400 0.069 0.000 2.401 78 K HA 0.075 4.395 4.320 -0.000 0.000 0.278 78 K C -2.436 174.208 176.600 0.074 0.000 1.018 78 K CA -1.857 54.462 56.287 0.054 0.000 0.981 78 K CB 0.550 33.071 32.500 0.035 0.000 0.933 78 K HN -0.216 nan 8.250 nan 0.000 0.477 79 P HA 0.078 nan 4.420 nan 0.000 0.270 79 P C -0.737 176.598 177.300 0.057 0.000 1.223 79 P CA -0.009 63.121 63.100 0.050 0.000 0.785 79 P CB 0.347 32.062 31.700 0.024 0.000 0.923 80 I N -2.157 118.449 120.570 0.060 0.000 2.828 80 I HA 0.678 4.848 4.170 -0.000 0.000 0.302 80 I C -0.661 175.480 176.117 0.039 0.000 1.101 80 I CA -1.498 59.838 61.300 0.059 0.000 1.031 80 I CB 2.870 40.923 38.000 0.090 0.000 1.231 80 I HN 0.116 nan 8.210 nan 0.000 0.427 81 R N 3.758 124.278 120.500 0.033 0.000 2.460 81 R HA 0.597 4.937 4.340 -0.000 0.000 0.303 81 R C -0.882 175.432 176.300 0.023 0.000 0.968 81 R CA -0.656 55.457 56.100 0.022 0.000 0.889 81 R CB 1.502 31.813 30.300 0.018 0.000 1.123 81 R HN 0.776 nan 8.270 nan 0.000 0.455 82 R N 3.726 124.236 120.500 0.016 0.000 2.720 82 R HA 0.269 4.609 4.340 -0.000 0.000 0.272 82 R C -1.784 174.523 176.300 0.011 0.000 0.991 82 R CA -2.096 54.014 56.100 0.016 0.000 1.010 82 R CB 1.331 31.639 30.300 0.013 0.000 1.141 82 R HN 0.485 nan 8.270 nan 0.000 0.494 83 P HA -0.262 nan 4.420 nan 0.000 0.219 83 P C 0.440 177.743 177.300 0.006 0.000 1.153 83 P CA 1.543 64.648 63.100 0.008 0.000 0.865 83 P CB 0.102 31.807 31.700 0.008 0.000 0.788 84 D N -2.277 118.126 120.400 0.004 0.000 2.336 84 D HA 0.019 4.659 4.640 -0.000 0.000 0.229 84 D C 1.449 177.750 176.300 0.001 0.000 1.061 84 D CA 0.847 54.848 54.000 0.002 0.000 0.875 84 D CB -0.518 40.282 40.800 0.000 0.000 0.904 84 D HN 0.276 nan 8.370 nan 0.000 0.525 85 G N 0.188 108.989 108.800 0.002 0.000 2.336 85 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.233 85 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.233 85 G C 0.609 175.509 174.900 -0.000 0.000 1.053 85 G CA 0.322 45.423 45.100 0.002 0.000 0.625 85 G HN 0.473 nan 8.290 nan 0.000 0.511 86 T N 3.745 118.297 114.554 -0.003 0.000 2.946 86 T HA 0.439 4.789 4.350 -0.000 0.000 0.311 86 T C 0.686 175.381 174.700 -0.008 0.000 1.063 86 T CA 0.184 62.278 62.100 -0.009 0.000 1.139 86 T CB 0.731 69.591 68.868 -0.014 0.000 0.994 86 T HN 0.387 nan 8.240 nan 0.000 0.547 87 R N 1.512 122.003 120.500 -0.014 0.000 2.536 87 R HA 0.648 4.988 4.340 -0.000 0.000 0.279 87 R C -0.860 175.419 176.300 -0.034 0.000 1.001 87 R CA -0.691 55.402 56.100 -0.012 0.000 1.027 87 R CB 1.234 31.529 30.300 -0.009 0.000 1.096 87 R HN 0.389 nan 8.270 nan 0.000 0.502 88 V N 2.666 122.560 119.914 -0.033 0.000 2.577 88 V HA 0.436 4.556 4.120 -0.000 0.000 0.303 88 V C -0.320 175.716 176.094 -0.097 0.000 1.042 88 V CA -0.887 61.355 62.300 -0.098 0.000 0.872 88 V CB 1.939 33.708 31.823 -0.090 0.000 0.998 88 V HN 0.755 nan 8.190 nan 0.000 0.423 89 K N 3.248 123.529 120.400 -0.198 0.000 2.477 89 K HA 0.803 5.123 4.320 -0.000 0.000 0.255 89 K C -1.646 174.787 176.600 -0.279 0.000 0.952 89 K CA -0.723 55.507 56.287 -0.095 0.000 0.826 89 K CB 2.399 34.893 32.500 -0.010 0.000 1.331 89 K HN 0.272 nan 8.250 nan 0.000 0.437 90 F N 0.488 120.438 119.950 0.001 0.000 2.525 90 F HA 0.277 4.804 4.527 -0.000 0.000 0.346 90 F C 1.781 177.580 175.800 -0.001 0.000 1.072 90 F CA -0.885 57.116 58.000 0.000 0.000 1.033 90 F CB 1.001 40.001 39.000 0.000 0.000 1.324 90 F HN 0.760 nan 8.300 nan 0.000 0.491 91 E N 0.331 120.656 120.200 0.207 0.000 2.299 91 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 91 E C -0.575 176.082 176.600 0.094 0.000 0.998 91 E CA 0.777 57.242 56.400 0.108 0.000 0.851 91 E CB -0.073 29.675 29.700 0.080 0.000 0.795 91 E HN 0.770 nan 8.360 nan 0.000 0.492 92 D N -1.081 119.387 120.400 0.113 0.000 2.759 92 D HA 0.149 4.789 4.640 -0.000 0.000 0.321 92 D C -0.793 175.521 176.300 0.023 0.000 1.267 92 D CA -0.723 53.309 54.000 0.053 0.000 0.933 92 D CB 0.012 40.830 40.800 0.029 0.000 1.431 92 D HN -0.200 nan 8.370 nan 0.000 0.504 93 N N -0.612 118.081 118.700 -0.011 0.000 2.408 93 N HA 0.673 5.413 4.740 -0.000 0.000 0.280 93 N C -0.971 174.499 175.510 -0.067 0.000 1.002 93 N CA -0.391 52.631 53.050 -0.047 0.000 0.907 93 N CB 1.818 40.285 38.487 -0.033 0.000 1.161 93 N HN 0.651 nan 8.380 nan 0.000 0.488 94 A N 0.702 123.456 122.820 -0.109 0.000 2.549 94 A HA 0.887 5.207 4.320 -0.000 0.000 0.297 94 A C -1.393 176.119 177.584 -0.120 0.000 1.061 94 A CA -0.631 51.343 52.037 -0.104 0.000 0.690 94 A CB 1.648 20.585 19.000 -0.105 0.000 1.287 94 A HN 0.677 nan 8.150 nan 0.000 0.402 95 A N 0.263 123.022 122.820 -0.102 0.000 2.515 95 A HA 0.808 5.128 4.320 -0.000 0.000 0.296 95 A C -1.383 176.138 177.584 -0.106 0.000 1.094 95 A CA -0.545 51.424 52.037 -0.113 0.000 0.718 95 A CB 1.553 20.491 19.000 -0.103 0.000 1.307 95 A HN 1.505 nan 8.150 nan 0.000 0.408 96 V N 2.248 122.086 119.914 -0.127 0.000 2.444 96 V HA 0.322 4.442 4.120 -0.000 0.000 0.294 96 V C 0.012 176.030 176.094 -0.127 0.000 1.022 96 V CA -0.327 61.904 62.300 -0.115 0.000 0.850 96 V CB 1.350 33.103 31.823 -0.117 0.000 0.992 96 V HN 0.760 nan 8.190 nan 0.000 0.426 97 I N 4.646 125.159 120.570 -0.095 0.000 2.752 97 I HA 0.187 4.357 4.170 -0.000 0.000 0.287 97 I C -0.105 175.951 176.117 -0.101 0.000 1.188 97 I CA 0.562 61.808 61.300 -0.090 0.000 1.427 97 I CB 0.728 38.690 38.000 -0.063 0.000 1.365 97 I HN 0.283 nan 8.210 nan 0.000 0.585 98 V N 4.191 124.041 119.914 -0.106 0.000 3.049 98 V HA 0.245 4.365 4.120 -0.000 0.000 0.309 98 V C -0.624 175.426 176.094 -0.074 0.000 1.148 98 V CA -0.746 61.490 62.300 -0.106 0.000 0.990 98 V CB 2.340 34.059 31.823 -0.174 0.000 1.039 98 V HN 0.917 nan 8.190 nan 0.000 0.430 99 D N 0.706 121.074 120.400 -0.053 0.000 2.539 99 D HA 0.246 4.886 4.640 -0.000 0.000 0.280 99 D C 0.889 177.170 176.300 -0.031 0.000 1.208 99 D CA -0.313 53.666 54.000 -0.035 0.000 1.088 99 D CB 0.559 41.346 40.800 -0.023 0.000 1.149 99 D HN 0.490 nan 8.370 nan 0.000 0.596 100 E N -0.995 119.194 120.200 -0.018 0.000 2.118 100 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 100 E C 1.000 177.596 176.600 -0.006 0.000 0.992 100 E CA 0.933 57.326 56.400 -0.012 0.000 0.804 100 E CB -0.126 29.572 29.700 -0.003 0.000 0.741 100 E HN 0.375 nan 8.360 nan 0.000 0.458 101 N N 0.591 119.291 118.700 -0.000 0.000 2.398 101 N HA -0.037 4.703 4.740 -0.000 0.000 0.188 101 N C -0.395 175.132 175.510 0.028 0.000 1.122 101 N CA 0.372 53.430 53.050 0.012 0.000 0.866 101 N CB 0.497 38.990 38.487 0.011 0.000 0.970 101 N HN 0.212 nan 8.380 nan 0.000 0.462 102 E N -0.193 120.015 120.200 0.014 0.000 3.303 102 E HA -0.125 4.225 4.350 -0.000 0.000 0.302 102 E C -1.163 175.446 176.600 0.016 0.000 0.902 102 E CA 0.432 56.847 56.400 0.025 0.000 1.042 102 E CB -1.230 28.565 29.700 0.160 0.000 1.528 102 E HN 0.355 nan 8.360 nan 0.000 0.424 103 D N 1.822 122.222 120.400 -0.000 0.000 2.210 103 D HA 0.180 4.819 4.640 -0.000 0.000 0.249 103 D C -2.057 174.226 176.300 -0.028 0.000 1.078 103 D CA -1.507 52.491 54.000 -0.003 0.000 0.875 103 D CB 0.917 41.717 40.800 0.001 0.000 1.175 103 D HN -0.063 nan 8.370 nan 0.000 0.440 104 P HA -0.021 nan 4.420 nan 0.000 0.264 104 P C 0.668 177.947 177.300 -0.035 0.000 1.193 104 P CA -0.073 63.000 63.100 -0.045 0.000 0.763 104 P CB 1.210 32.887 31.700 -0.037 0.000 0.810 105 R N 2.918 123.394 120.500 -0.041 0.000 2.115 105 R HA -0.029 4.311 4.340 -0.000 0.000 0.230 105 R C 1.185 177.470 176.300 -0.025 0.000 1.111 105 R CA 1.299 57.380 56.100 -0.031 0.000 0.976 105 R CB -0.431 29.848 30.300 -0.035 0.000 0.870 105 R HN 0.631 nan 8.270 nan 0.000 0.445 106 G N -1.393 107.390 108.800 -0.028 0.000 2.557 106 G HA2 0.165 4.125 3.960 -0.000 0.000 0.292 106 G HA3 0.165 4.125 3.960 -0.000 0.000 0.292 106 G C 0.218 175.107 174.900 -0.018 0.000 1.237 106 G CA -0.339 44.748 45.100 -0.022 0.000 0.978 106 G HN 0.128 nan 8.290 nan 0.000 0.498 107 T N -0.214 114.332 114.554 -0.014 0.000 3.031 107 T HA 0.178 4.528 4.350 -0.000 0.000 0.254 107 T C 0.541 175.236 174.700 -0.009 0.000 1.060 107 T CA 0.836 62.931 62.100 -0.010 0.000 1.135 107 T CB 0.010 68.873 68.868 -0.008 0.000 0.896 107 T HN 0.556 nan 8.240 nan 0.000 0.472 108 E N 0.481 120.675 120.200 -0.011 0.000 2.288 108 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 108 E C -1.322 175.270 176.600 -0.013 0.000 0.885 108 E CA -0.613 55.782 56.400 -0.009 0.000 0.767 108 E CB 2.298 31.994 29.700 -0.006 0.000 1.220 108 E HN 0.115 nan 8.360 nan 0.000 0.427 109 L N 2.111 123.327 121.223 -0.011 0.000 2.317 109 L HA 0.469 4.809 4.340 -0.000 0.000 0.281 109 L C -0.241 176.623 176.870 -0.010 0.000 1.024 109 L CA -0.852 53.979 54.840 -0.015 0.000 0.810 109 L CB 1.113 43.163 42.059 -0.015 0.000 1.240 109 L HN 0.327 nan 8.230 nan 0.000 0.427 110 K N 2.102 122.494 120.400 -0.014 0.000 2.185 110 K HA 0.686 5.006 4.320 -0.000 0.000 0.269 110 K C 0.263 176.861 176.600 -0.003 0.000 0.987 110 K CA -0.360 55.923 56.287 -0.007 0.000 0.865 110 K CB 1.797 34.292 32.500 -0.009 0.000 1.090 110 K HN 0.815 nan 8.250 nan 0.000 0.450 111 G N 3.150 111.956 108.800 0.010 0.000 2.796 111 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.571 111 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.571 111 G C -2.785 172.136 174.900 0.036 0.000 1.370 111 G CA -1.081 44.034 45.100 0.025 0.000 0.856 111 G HN 0.466 nan 8.290 nan 0.000 0.538 112 P HA 0.667 nan 4.420 nan 0.000 0.278 112 P C -0.088 177.263 177.300 0.085 0.000 1.258 112 P CA -0.399 62.763 63.100 0.103 0.000 0.811 112 P CB 1.210 33.011 31.700 0.168 0.000 1.063 113 I N -0.246 120.379 120.570 0.092 0.000 2.957 113 I HA 0.506 4.676 4.170 -0.000 0.000 0.310 113 I C 0.134 176.332 176.117 0.135 0.000 1.063 113 I CA -1.436 59.886 61.300 0.036 0.000 1.033 113 I CB 2.186 40.196 38.000 0.018 0.000 1.230 113 I HN 0.332 nan 8.210 nan 0.000 0.447 114 A N 2.573 125.451 122.820 0.097 0.000 2.309 114 A HA 0.377 4.697 4.320 -0.000 0.000 0.298 114 A C 1.113 178.771 177.584 0.123 0.000 1.165 114 A CA -0.571 51.593 52.037 0.212 0.000 0.821 114 A CB 0.502 19.634 19.000 0.219 0.000 1.102 114 A HN 0.922 nan 8.150 nan 0.000 0.500 115 R N 1.428 121.997 120.500 0.114 0.000 2.139 115 R HA -0.206 4.134 4.340 -0.000 0.000 0.243 115 R C 0.699 177.036 176.300 0.062 0.000 1.145 115 R CA 2.103 58.247 56.100 0.074 0.000 0.976 115 R CB -0.360 29.975 30.300 0.059 0.000 0.866 115 R HN 0.674 nan 8.270 nan 0.000 0.449 116 E N 0.968 121.211 120.200 0.071 0.000 2.153 116 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 116 E C 2.000 178.632 176.600 0.054 0.000 0.988 116 E CA 1.413 57.845 56.400 0.054 0.000 0.811 116 E CB -0.049 29.688 29.700 0.062 0.000 0.746 116 E HN 0.184 nan 8.360 nan 0.000 0.466 117 V N 0.721 120.685 119.914 0.085 0.000 2.515 117 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 117 V C 2.170 178.346 176.094 0.137 0.000 1.058 117 V CA 1.528 63.914 62.300 0.143 0.000 1.064 117 V CB -0.792 31.115 31.823 0.140 0.000 0.675 117 V HN 0.336 nan 8.190 nan 0.000 0.461 118 A N -0.708 122.162 122.820 0.083 0.000 1.883 118 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 118 A C 2.213 179.805 177.584 0.013 0.000 1.186 118 A CA 2.004 54.077 52.037 0.060 0.000 0.624 118 A CB -0.520 18.507 19.000 0.045 0.000 0.822 118 A HN 0.572 nan 8.150 nan 0.000 0.444 119 Q N -0.913 118.880 119.800 -0.011 0.000 2.077 119 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 119 Q C 2.486 178.407 176.000 -0.132 0.000 0.989 119 Q CA 1.990 57.762 55.803 -0.052 0.000 0.853 119 Q CB -0.177 28.535 28.738 -0.044 0.000 0.907 119 Q HN 0.636 nan 8.270 nan 0.000 0.418 120 R N -0.684 119.680 120.500 -0.227 0.000 2.057 120 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 120 R C 0.143 175.999 176.300 -0.741 0.000 1.136 120 R CA 0.795 56.550 56.100 -0.575 0.000 0.952 120 R CB 0.127 29.894 30.300 -0.888 0.000 0.848 120 R HN 0.073 nan 8.270 nan 0.000 0.430 121 F N -0.420 119.523 119.950 -0.012 0.000 2.307 121 F HA 0.323 4.850 4.527 -0.000 0.000 0.369 121 F C 1.226 177.018 175.800 -0.012 0.000 1.076 121 F CA -0.779 57.211 58.000 -0.017 0.000 1.149 121 F CB 1.365 40.350 39.000 -0.024 0.000 1.410 121 F HN 0.050 nan 8.300 nan 0.000 0.481 122 G N 1.058 109.906 108.800 0.081 0.000 2.421 122 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 122 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 122 G C 1.782 176.721 174.900 0.065 0.000 1.171 122 G CA 1.140 46.273 45.100 0.055 0.000 0.775 122 G HN 0.590 nan 8.290 nan 0.000 0.543 123 S N 0.094 115.837 115.700 0.072 0.000 2.419 123 S HA -0.056 4.414 4.470 -0.000 0.000 0.233 123 S C 2.240 176.869 174.600 0.049 0.000 1.016 123 S CA 1.329 59.560 58.200 0.051 0.000 0.974 123 S CB -0.273 62.954 63.200 0.044 0.000 0.786 123 S HN 0.104 nan 8.310 nan 0.000 0.492 124 V N 2.346 122.307 119.914 0.079 0.000 2.283 124 V HA -0.043 4.077 4.120 -0.000 0.000 0.243 124 V C 3.168 179.288 176.094 0.044 0.000 1.039 124 V CA 1.593 63.921 62.300 0.047 0.000 1.016 124 V CB -1.461 30.394 31.823 0.053 0.000 0.650 124 V HN 0.653 nan 8.190 nan 0.000 0.449 125 A N 0.761 123.622 122.820 0.069 0.000 1.883 125 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 125 A C 2.189 179.794 177.584 0.034 0.000 1.186 125 A CA 2.068 54.136 52.037 0.052 0.000 0.624 125 A CB -0.839 18.195 19.000 0.057 0.000 0.822 125 A HN 0.714 nan 8.150 nan 0.000 0.444 126 S N -1.160 114.560 115.700 0.032 0.000 3.009 126 S HA 0.488 4.958 4.470 -0.000 0.000 0.243 126 S C 0.710 175.320 174.600 0.017 0.000 1.012 126 S CA 0.565 58.779 58.200 0.023 0.000 1.113 126 S CB -0.179 63.033 63.200 0.021 0.000 0.827 126 S HN 1.113 nan 8.310 nan 0.000 0.495 127 A N -0.410 122.420 122.820 0.016 0.000 2.664 127 A HA 0.758 5.078 4.320 -0.000 0.000 0.222 127 A C 0.817 178.405 177.584 0.008 0.000 1.320 127 A CA 0.209 52.251 52.037 0.008 0.000 1.029 127 A CB -0.198 18.803 19.000 0.003 0.000 1.318 127 A HN 0.842 nan 8.150 nan 0.000 0.589 128 A N 0.130 122.958 122.820 0.013 0.000 2.425 128 A HA 0.506 4.826 4.320 -0.000 0.000 0.249 128 A C 1.101 178.695 177.584 0.016 0.000 1.084 128 A CA 0.832 52.878 52.037 0.015 0.000 0.781 128 A CB 0.125 19.139 19.000 0.024 0.000 1.019 128 A HN 0.225 nan 8.150 nan 0.000 0.490 129 T N 1.614 116.178 114.554 0.017 0.000 3.031 129 T HA 0.211 4.561 4.350 -0.000 0.000 0.254 129 T C 0.468 175.182 174.700 0.023 0.000 1.060 129 T CA 1.091 63.202 62.100 0.017 0.000 1.135 129 T CB -0.170 68.706 68.868 0.014 0.000 0.896 129 T HN 0.635 nan 8.240 nan 0.000 0.472 130 M N 0.792 120.410 119.600 0.031 0.000 2.386 130 M HA 0.526 5.006 4.480 -0.000 0.000 0.293 130 M C -1.613 174.719 176.300 0.053 0.000 1.120 130 M CA -0.473 54.851 55.300 0.040 0.000 0.909 130 M CB 3.268 35.895 32.600 0.045 0.000 1.661 130 M HN -0.070 nan 8.290 nan 0.000 0.452 131 I N 3.081 123.684 120.570 0.055 0.000 2.468 131 I HA 0.538 4.708 4.170 -0.000 0.000 0.284 131 I C -0.796 175.364 176.117 0.072 0.000 1.038 131 I CA -0.753 60.588 61.300 0.068 0.000 1.083 131 I CB 1.639 39.670 38.000 0.052 0.000 1.223 131 I HN 0.406 nan 8.210 nan 0.000 0.443 132 V N 0.000 119.978 119.914 0.107 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.346 62.300 0.077 0.000 1.235 132 V CB 0.000 31.856 31.823 0.055 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556